REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r8w_1_A DATA FIRST_RESID 2 DATA SEQUENCE ISKGFSTQTE RINILKAQIL NAKPCVESER AILITESFKQ TEGQPAILRR DATA SEQUENCE ALALKHILEN IPITIRDQEL IVGSLTKEPR SSQVFPEFSN KWLQDELDRL DATA SEQUENCE NKRTGDAFQI SEESKEKLKD VFEYWNGKTT SELATSYMTE ETREAVNCDV DATA SEQUENCE FTVGNYYYNG VGHVSVDYGK VLRVGFNGII NEAKEQLEKN RSIDPDFIKK DATA SEQUENCE EKFLNSVIIS CEAAITYVNR YAKKAKEIAD NTSDAKRKAE LNEIAKICSK DATA SEQUENCE VSGEGAKSFY EACQLFWFIH AIINIESNGH SISPARFDQY MYPYYENDKN DATA SEQUENCE ITDKFAQELI DCIWIKLNDI NKVRDEISTK HFGGYPMYQN LIVGGQNSEG DATA SEQUENCE KDATNKVSYM ALEAAVHVKL PQPSLSVRIW NKTPDEFLLR AAELTREGLG DATA SEQUENCE LPAYYNDEVI IPALVSRGLT LEDARDYGII GCVEPQKPGK TEGWHDSAFF DATA SEQUENCE NLARIVELTI NSGFDKNKQI GPKTQNFEEM KSFDEFMKAY KAQMEYFVKH DATA SEQUENCE MCCADNCIDI AHAERAPLPF LSSMVDNCIG KGKSLQDGGA EYNFSGPQGV DATA SEQUENCE GVANIGDSLV AVKKIVFDEN KITPSELKKT LNNDFKNSEE IQALLKNAPK DATA SEQUENCE FGNDIDEVDN LAREGALVYC REVNKYTNPR GGNFQPGLYP SSINVYFGSL DATA SEQUENCE TGATPDGRKS GQPLADGVSP SRGCDVSGPT AACNSVSKLD HFIASNGTLF DATA SEQUENCE NQKFHPSALK GDNGLMNLSS LIRSYFDQKG FHVQFNVIDK KILLAAQKNP DATA SEQUENCE EKYQDLIVRV AGYSAQFISL DKSIQNDIIA RTEHVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.074 176.117 -0.072 0.000 1.063 2 I CA 0.000 61.267 61.300 -0.055 0.000 1.566 2 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 3 S N 4.423 120.074 115.700 -0.081 0.000 2.564 3 S HA 0.355 4.821 4.470 -0.006 0.000 0.278 3 S C 1.014 175.534 174.600 -0.134 0.000 1.333 3 S CA -0.409 57.724 58.200 -0.111 0.000 1.048 3 S CB 1.015 64.158 63.200 -0.095 0.000 0.900 3 S HN 0.543 nan 8.310 nan 0.000 0.505 4 K N 1.325 121.603 120.400 -0.203 0.000 2.438 4 K HA 0.280 4.597 4.320 -0.006 0.000 0.206 4 K C 0.987 177.426 176.600 -0.268 0.000 1.081 4 K CA 0.176 56.340 56.287 -0.205 0.000 1.053 4 K CB 0.661 33.041 32.500 -0.202 0.000 0.908 4 K HN 0.897 nan 8.250 nan 0.000 0.556 5 G N 1.704 110.279 108.800 -0.374 0.000 2.806 5 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.236 5 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.236 5 G C -0.613 173.925 174.900 -0.603 0.000 1.387 5 G CA -0.564 44.308 45.100 -0.379 0.000 0.884 5 G HN 0.126 nan 8.290 nan 0.000 0.560 6 F N 0.543 120.500 119.950 0.010 0.000 2.561 6 F HA 0.680 5.204 4.527 -0.006 0.000 0.321 6 F C 1.109 176.944 175.800 0.058 0.000 1.065 6 F CA -0.065 57.952 58.000 0.027 0.000 0.934 6 F CB 2.178 41.197 39.000 0.033 0.000 1.215 6 F HN 0.844 nan 8.300 nan 0.000 0.471 7 S N -0.221 115.652 115.700 0.289 0.000 2.641 7 S HA 0.536 5.003 4.470 -0.006 0.000 0.261 7 S C -0.270 174.471 174.600 0.234 0.000 1.257 7 S CA -0.708 57.629 58.200 0.228 0.000 0.983 7 S CB 0.808 64.140 63.200 0.221 0.000 0.990 7 S HN 0.563 nan 8.310 nan 0.000 0.572 8 T N 2.021 116.596 114.554 0.035 0.000 2.867 8 T HA 0.500 4.846 4.350 -0.006 0.000 0.282 8 T C -0.549 173.874 174.700 -0.462 0.000 1.000 8 T CA -0.750 61.253 62.100 -0.162 0.000 1.042 8 T CB 1.321 70.139 68.868 -0.082 0.000 0.973 8 T HN 0.684 nan 8.240 nan 0.000 0.465 9 Q N 1.172 120.561 119.800 -0.685 0.000 2.312 9 Q HA 0.485 4.822 4.340 -0.006 0.000 0.236 9 Q C 0.613 176.466 176.000 -0.245 0.000 0.965 9 Q CA -0.862 54.566 55.803 -0.625 0.000 0.894 9 Q CB -0.431 28.016 28.738 -0.486 0.000 1.225 9 Q HN 0.753 nan 8.270 nan 0.000 0.478 10 T N -2.237 112.230 114.554 -0.144 0.000 2.802 10 T HA 0.046 4.392 4.350 -0.006 0.000 0.305 10 T C 0.897 175.564 174.700 -0.055 0.000 1.053 10 T CA -0.353 61.709 62.100 -0.064 0.000 1.058 10 T CB 0.574 69.434 68.868 -0.013 0.000 0.988 10 T HN 0.676 nan 8.240 nan 0.000 0.539 11 E N 0.454 120.635 120.200 -0.031 0.000 2.153 11 E HA -0.162 4.185 4.350 -0.006 0.000 0.194 11 E C 2.302 178.893 176.600 -0.015 0.000 0.988 11 E CA 1.352 57.737 56.400 -0.024 0.000 0.811 11 E CB -0.345 29.347 29.700 -0.013 0.000 0.746 11 E HN 0.775 nan 8.360 nan 0.000 0.466 12 R N 0.164 120.661 120.500 -0.005 0.000 2.091 12 R HA -0.146 4.191 4.340 -0.006 0.000 0.238 12 R C 1.922 178.219 176.300 -0.006 0.000 1.136 12 R CA 1.838 57.941 56.100 0.004 0.000 0.959 12 R CB -0.398 29.915 30.300 0.021 0.000 0.856 12 R HN 0.191 nan 8.270 nan 0.000 0.437 13 I N 1.932 122.491 120.570 -0.018 0.000 2.226 13 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 13 I C 1.598 177.704 176.117 -0.018 0.000 1.100 13 I CA 1.362 62.649 61.300 -0.022 0.000 1.374 13 I CB -1.575 36.402 38.000 -0.038 0.000 1.057 13 I HN 0.300 nan 8.210 nan 0.000 0.413 14 N N 1.011 119.697 118.700 -0.025 0.000 2.223 14 N HA -0.102 4.634 4.740 -0.006 0.000 0.185 14 N C 1.998 177.502 175.510 -0.010 0.000 1.016 14 N CA 1.146 54.184 53.050 -0.019 0.000 0.863 14 N CB -0.081 38.392 38.487 -0.024 0.000 0.983 14 N HN 0.403 nan 8.380 nan 0.000 0.429 15 I N 0.873 121.439 120.570 -0.007 0.000 2.233 15 I HA -0.178 3.988 4.170 -0.006 0.000 0.243 15 I C 2.079 178.196 176.117 -0.000 0.000 1.093 15 I CA 0.700 61.999 61.300 -0.001 0.000 1.380 15 I CB -0.190 37.812 38.000 0.003 0.000 1.067 15 I HN 0.010 nan 8.210 nan 0.000 0.413 16 L N 0.723 121.945 121.223 -0.002 0.000 2.046 16 L HA -0.220 4.117 4.340 -0.006 0.000 0.208 16 L C 2.637 179.504 176.870 -0.005 0.000 1.077 16 L CA 1.402 56.239 54.840 -0.005 0.000 0.747 16 L CB -0.616 41.434 42.059 -0.014 0.000 0.896 16 L HN 0.233 nan 8.230 nan 0.000 0.432 17 K N 0.682 121.080 120.400 -0.003 0.000 2.097 17 K HA -0.181 4.135 4.320 -0.006 0.000 0.206 17 K C 2.112 178.713 176.600 0.002 0.000 1.049 17 K CA 1.323 57.612 56.287 0.002 0.000 0.933 17 K CB -0.077 32.427 32.500 0.006 0.000 0.717 17 K HN 0.262 nan 8.250 nan 0.000 0.442 18 A N 0.971 123.791 122.820 0.000 0.000 2.019 18 A HA -0.184 4.132 4.320 -0.006 0.000 0.219 18 A C 1.947 179.532 177.584 0.001 0.000 1.164 18 A CA 1.311 53.348 52.037 0.001 0.000 0.644 18 A CB -0.392 18.608 19.000 -0.000 0.000 0.805 18 A HN 0.482 nan 8.150 nan 0.000 0.449 19 Q N -0.973 118.828 119.800 0.002 0.000 2.084 19 Q HA -0.149 4.187 4.340 -0.006 0.000 0.202 19 Q C 1.819 177.819 176.000 -0.001 0.000 0.978 19 Q CA 1.499 57.304 55.803 0.003 0.000 0.844 19 Q CB -0.268 28.473 28.738 0.006 0.000 0.898 19 Q HN 0.655 nan 8.270 nan 0.000 0.426 20 I N 0.137 120.704 120.570 -0.004 0.000 2.202 20 I HA -0.247 3.920 4.170 -0.006 0.000 0.242 20 I C 1.976 178.084 176.117 -0.014 0.000 1.091 20 I CA 1.300 62.594 61.300 -0.011 0.000 1.368 20 I CB -0.309 37.687 38.000 -0.007 0.000 1.058 20 I HN 0.168 nan 8.210 nan 0.000 0.410 21 L N 0.144 121.365 121.223 -0.002 0.000 2.141 21 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 21 L C 1.662 178.532 176.870 -0.001 0.000 1.094 21 L CA 0.998 55.841 54.840 0.004 0.000 0.763 21 L CB -0.601 41.466 42.059 0.013 0.000 0.908 21 L HN 0.331 nan 8.230 nan 0.000 0.437 22 N N 0.137 118.835 118.700 -0.003 0.000 2.412 22 N HA 0.091 4.828 4.740 -0.006 0.000 0.184 22 N C 0.648 176.152 175.510 -0.009 0.000 1.101 22 N CA 0.284 53.333 53.050 -0.003 0.000 0.881 22 N CB 0.173 38.661 38.487 0.001 0.000 0.969 22 N HN 0.161 nan 8.380 nan 0.000 0.459 23 A N 0.967 123.777 122.820 -0.018 0.000 2.366 23 A HA 0.267 4.584 4.320 -0.006 0.000 0.249 23 A C 0.208 177.764 177.584 -0.047 0.000 1.084 23 A CA 0.007 52.029 52.037 -0.027 0.000 0.794 23 A CB 0.480 19.460 19.000 -0.032 0.000 1.034 23 A HN 0.061 nan 8.150 nan 0.000 0.491 24 K N 1.944 122.317 120.400 -0.043 0.000 2.473 24 K HA 0.331 4.647 4.320 -0.006 0.000 0.246 24 K C -2.829 173.721 176.600 -0.084 0.000 1.011 24 K CA -1.609 54.643 56.287 -0.058 0.000 0.984 24 K CB 1.207 33.697 32.500 -0.018 0.000 1.250 24 K HN 0.383 nan 8.250 nan 0.000 0.454 25 P HA -0.172 nan 4.420 nan 0.000 0.259 25 P C -0.360 176.926 177.300 -0.024 0.000 1.155 25 P CA 0.080 63.017 63.100 -0.273 0.000 0.759 25 P CB 0.208 31.390 31.700 -0.864 0.000 0.753 26 C N 1.121 120.548 119.300 0.211 0.000 3.236 26 C HA 0.665 5.121 4.460 -0.006 0.000 0.312 26 C C -0.553 174.640 174.990 0.339 0.000 1.374 26 C CA -0.900 58.299 59.018 0.302 0.000 1.455 26 C CB 1.059 28.887 27.740 0.148 0.000 1.834 26 C HN 0.292 nan 8.230 nan 0.000 0.460 27 V N 2.821 122.872 119.914 0.227 0.000 2.333 27 V HA 0.395 4.512 4.120 -0.006 0.000 0.274 27 V C 0.229 176.362 176.094 0.066 0.000 1.028 27 V CA 0.217 62.579 62.300 0.103 0.000 0.851 27 V CB 0.698 32.545 31.823 0.041 0.000 1.000 27 V HN 0.912 nan 8.190 nan 0.000 0.456 28 E N 2.551 122.782 120.200 0.051 0.000 2.250 28 E HA 0.371 4.718 4.350 -0.006 0.000 0.265 28 E C 0.402 176.989 176.600 -0.021 0.000 1.033 28 E CA -0.107 56.306 56.400 0.022 0.000 0.888 28 E CB 1.514 31.234 29.700 0.033 0.000 1.151 28 E HN 0.709 nan 8.360 nan 0.000 0.412 29 S N -0.010 115.667 115.700 -0.038 0.000 2.540 29 S HA 0.036 4.503 4.470 -0.006 0.000 0.222 29 S C 1.097 175.644 174.600 -0.088 0.000 1.008 29 S CA -0.216 57.938 58.200 -0.077 0.000 0.939 29 S CB 0.174 63.328 63.200 -0.077 0.000 0.865 29 S HN 0.313 nan 8.310 nan 0.000 0.499 30 E N 2.889 123.047 120.200 -0.069 0.000 2.033 30 E HA -0.150 4.197 4.350 -0.006 0.000 0.199 30 E C 2.029 178.565 176.600 -0.107 0.000 1.011 30 E CA 1.634 57.989 56.400 -0.075 0.000 0.815 30 E CB -0.358 29.311 29.700 -0.053 0.000 0.755 30 E HN 0.585 nan 8.360 nan 0.000 0.451 31 R N 0.120 120.534 120.500 -0.143 0.000 2.091 31 R HA -0.157 4.179 4.340 -0.006 0.000 0.238 31 R C 2.172 178.343 176.300 -0.214 0.000 1.136 31 R CA 1.515 57.490 56.100 -0.207 0.000 0.959 31 R CB -0.317 29.783 30.300 -0.333 0.000 0.856 31 R HN 0.230 nan 8.270 nan 0.000 0.437 32 A N 0.822 123.509 122.820 -0.222 0.000 1.908 32 A HA -0.172 4.144 4.320 -0.006 0.000 0.218 32 A C 2.019 179.548 177.584 -0.091 0.000 1.181 32 A CA 1.443 53.359 52.037 -0.201 0.000 0.627 32 A CB -0.431 18.435 19.000 -0.222 0.000 0.818 32 A HN 0.300 nan 8.150 nan 0.000 0.445 33 I N -0.096 120.422 120.570 -0.086 0.000 2.202 33 I HA -0.208 3.958 4.170 -0.006 0.000 0.242 33 I C 2.442 178.557 176.117 -0.004 0.000 1.091 33 I CA 1.068 62.341 61.300 -0.046 0.000 1.368 33 I CB -0.489 37.477 38.000 -0.056 0.000 1.058 33 I HN 0.282 nan 8.210 nan 0.000 0.410 34 L N -0.383 120.828 121.223 -0.020 0.000 2.017 34 L HA -0.233 4.103 4.340 -0.006 0.000 0.208 34 L C 2.536 179.498 176.870 0.153 0.000 1.073 34 L CA 1.527 56.388 54.840 0.035 0.000 0.745 34 L CB -0.573 41.434 42.059 -0.088 0.000 0.894 34 L HN 0.240 nan 8.230 nan 0.000 0.432 35 I N -0.626 119.996 120.570 0.086 0.000 2.394 35 I HA -0.268 3.899 4.170 -0.006 0.000 0.251 35 I C 2.324 178.610 176.117 0.281 0.000 1.136 35 I CA 1.220 62.625 61.300 0.174 0.000 1.425 35 I CB 0.066 38.086 38.000 0.034 0.000 1.079 35 I HN 0.272 nan 8.210 nan 0.000 0.425 36 T N 0.235 114.926 114.554 0.229 0.000 2.737 36 T HA -0.240 4.107 4.350 -0.006 0.000 0.265 36 T C 1.688 176.300 174.700 -0.147 0.000 1.038 36 T CA 1.742 63.909 62.100 0.112 0.000 1.144 36 T CB -0.215 68.730 68.868 0.128 0.000 0.866 36 T HN 0.497 nan 8.240 nan 0.000 0.434 37 E N 0.767 120.936 120.200 -0.052 0.000 2.058 37 E HA -0.178 4.168 4.350 -0.006 0.000 0.194 37 E C 2.382 178.899 176.600 -0.138 0.000 0.997 37 E CA 1.512 57.855 56.400 -0.094 0.000 0.801 37 E CB -0.243 29.477 29.700 0.034 0.000 0.746 37 E HN 0.381 nan 8.360 nan 0.000 0.450 38 S N -0.932 114.742 115.700 -0.043 0.000 2.368 38 S HA -0.134 4.332 4.470 -0.006 0.000 0.224 38 S C 1.713 176.290 174.600 -0.039 0.000 1.029 38 S CA 1.000 59.130 58.200 -0.116 0.000 0.988 38 S CB -0.464 62.755 63.200 0.031 0.000 0.838 38 S HN 0.387 nan 8.310 nan 0.000 0.462 39 F N 1.895 121.764 119.950 -0.135 0.000 2.216 39 F HA 0.072 4.596 4.527 -0.006 0.000 0.300 39 F C 2.319 177.984 175.800 -0.225 0.000 1.085 39 F CA 1.213 59.136 58.000 -0.128 0.000 1.326 39 F CB -0.255 38.697 39.000 -0.081 0.000 1.027 39 F HN 0.209 nan 8.300 nan 0.000 0.497 40 K N -0.416 119.823 120.400 -0.269 0.000 2.209 40 K HA -0.177 4.140 4.320 -0.006 0.000 0.204 40 K C 1.682 178.173 176.600 -0.181 0.000 1.048 40 K CA 1.250 57.343 56.287 -0.323 0.000 0.940 40 K CB -0.192 32.047 32.500 -0.435 0.000 0.729 40 K HN 0.400 nan 8.250 nan 0.000 0.451 41 Q N -0.491 119.201 119.800 -0.181 0.000 2.392 41 Q HA -0.005 4.331 4.340 -0.006 0.000 0.203 41 Q C 0.798 176.704 176.000 -0.156 0.000 0.917 41 Q CA 0.920 56.626 55.803 -0.160 0.000 0.939 41 Q CB 0.816 29.444 28.738 -0.182 0.000 1.063 41 Q HN 0.287 nan 8.270 nan 0.000 0.516 42 T N -3.982 110.461 114.554 -0.185 0.000 3.182 42 T HA 0.168 4.515 4.350 -0.006 0.000 0.277 42 T C 1.020 175.603 174.700 -0.194 0.000 1.013 42 T CA -0.253 61.723 62.100 -0.206 0.000 0.900 42 T CB 0.496 69.189 68.868 -0.291 0.000 1.098 42 T HN -0.062 nan 8.240 nan 0.000 0.543 43 E N 2.348 122.467 120.200 -0.134 0.000 2.147 43 E HA -0.066 4.281 4.350 -0.006 0.000 0.199 43 E C 2.054 178.606 176.600 -0.080 0.000 1.005 43 E CA 1.807 58.155 56.400 -0.086 0.000 0.810 43 E CB -0.829 28.847 29.700 -0.040 0.000 0.736 43 E HN 0.680 nan 8.360 nan 0.000 0.460 44 G N -0.997 107.755 108.800 -0.080 0.000 3.088 44 G HA2 -0.044 3.913 3.960 -0.006 0.000 0.212 44 G HA3 -0.044 3.913 3.960 -0.006 0.000 0.212 44 G C 0.415 175.273 174.900 -0.070 0.000 1.173 44 G CA -0.232 44.830 45.100 -0.064 0.000 0.779 44 G HN 0.124 nan 8.290 nan 0.000 0.540 45 Q N 0.130 119.873 119.800 -0.096 0.000 2.193 45 Q HA 0.485 4.822 4.340 -0.006 0.000 0.246 45 Q C -2.359 173.592 176.000 -0.082 0.000 0.959 45 Q CA -1.760 53.987 55.803 -0.094 0.000 0.904 45 Q CB 1.773 30.436 28.738 -0.125 0.000 1.238 45 Q HN -0.009 nan 8.270 nan 0.000 0.469 46 P HA 0.117 nan 4.420 nan 0.000 0.274 46 P C -0.616 176.662 177.300 -0.036 0.000 1.231 46 P CA 0.017 63.097 63.100 -0.033 0.000 0.790 46 P CB 0.871 32.559 31.700 -0.020 0.000 0.951 47 A N 2.334 125.154 122.820 -0.000 0.000 1.903 47 A HA -0.254 4.063 4.320 -0.006 0.000 0.219 47 A C 1.991 179.601 177.584 0.042 0.000 1.191 47 A CA 1.960 54.015 52.037 0.030 0.000 0.638 47 A CB -1.635 17.417 19.000 0.087 0.000 0.823 47 A HN 0.593 nan 8.150 nan 0.000 0.451 48 I N -1.124 119.483 120.570 0.061 0.000 2.335 48 I HA -0.176 3.990 4.170 -0.006 0.000 0.251 48 I C 1.993 178.128 176.117 0.030 0.000 1.129 48 I CA 1.086 62.439 61.300 0.087 0.000 1.402 48 I CB -0.170 37.914 38.000 0.140 0.000 1.069 48 I HN 0.228 nan 8.210 nan 0.000 0.424 49 L N 0.330 121.544 121.223 -0.016 0.000 2.109 49 L HA -0.058 4.278 4.340 -0.006 0.000 0.207 49 L C 2.587 179.403 176.870 -0.089 0.000 1.086 49 L CA 1.499 56.307 54.840 -0.054 0.000 0.760 49 L CB -1.245 40.773 42.059 -0.067 0.000 0.910 49 L HN 0.268 nan 8.230 nan 0.000 0.437 50 R N -0.666 119.747 120.500 -0.146 0.000 2.091 50 R HA -0.126 4.211 4.340 -0.006 0.000 0.238 50 R C 2.126 178.337 176.300 -0.148 0.000 1.136 50 R CA 0.802 56.715 56.100 -0.313 0.000 0.959 50 R CB -0.279 29.671 30.300 -0.583 0.000 0.856 50 R HN 0.322 nan 8.270 nan 0.000 0.437 51 R N 0.399 120.913 120.500 0.023 0.000 2.092 51 R HA 0.016 4.352 4.340 -0.006 0.000 0.231 51 R C 2.151 178.504 176.300 0.090 0.000 1.119 51 R CA 1.294 57.486 56.100 0.154 0.000 0.970 51 R CB -0.676 29.732 30.300 0.180 0.000 0.864 51 R HN 0.225 nan 8.270 nan 0.000 0.440 52 A N 1.010 123.848 122.820 0.030 0.000 1.873 52 A HA -0.098 4.218 4.320 -0.006 0.000 0.215 52 A C 2.097 179.673 177.584 -0.013 0.000 1.186 52 A CA 0.938 52.974 52.037 -0.001 0.000 0.616 52 A CB -0.392 18.587 19.000 -0.034 0.000 0.823 52 A HN 0.090 nan 8.150 nan 0.000 0.442 53 L N -0.300 120.906 121.223 -0.029 0.000 2.131 53 L HA -0.091 4.246 4.340 -0.006 0.000 0.210 53 L C 2.912 179.793 176.870 0.020 0.000 1.092 53 L CA 1.727 56.547 54.840 -0.032 0.000 0.759 53 L CB -1.260 40.751 42.059 -0.081 0.000 0.903 53 L HN 0.422 nan 8.230 nan 0.000 0.435 54 A N -1.007 121.853 122.820 0.067 0.000 1.898 54 A HA -0.180 4.137 4.320 -0.006 0.000 0.216 54 A C 2.247 179.894 177.584 0.104 0.000 1.181 54 A CA 1.516 53.653 52.037 0.167 0.000 0.620 54 A CB -0.738 18.473 19.000 0.350 0.000 0.819 54 A HN 0.333 nan 8.150 nan 0.000 0.442 55 L N 0.117 121.367 121.223 0.046 0.000 2.083 55 L HA -0.121 4.216 4.340 -0.006 0.000 0.209 55 L C 2.269 179.094 176.870 -0.075 0.000 1.083 55 L CA 2.574 57.389 54.840 -0.042 0.000 0.752 55 L CB -0.559 41.455 42.059 -0.075 0.000 0.899 55 L HN 0.485 nan 8.230 nan 0.000 0.433 56 K N -1.618 118.759 120.400 -0.038 0.000 2.002 56 K HA -0.297 4.019 4.320 -0.006 0.000 0.209 56 K C 2.322 178.932 176.600 0.017 0.000 1.048 56 K CA 1.793 58.059 56.287 -0.036 0.000 0.930 56 K CB -0.350 32.138 32.500 -0.019 0.000 0.714 56 K HN 0.462 nan 8.250 nan 0.000 0.438 57 H N 0.700 119.740 119.070 -0.049 0.000 2.352 57 H HA -0.060 4.492 4.556 -0.006 0.000 0.299 57 H C 1.881 177.183 175.328 -0.043 0.000 1.097 57 H CA 2.123 58.148 56.048 -0.039 0.000 1.311 57 H CB -0.160 29.589 29.762 -0.023 0.000 1.377 57 H HN 0.217 nan 8.280 nan 0.000 0.504 58 I N -0.234 120.304 120.570 -0.053 0.000 2.142 58 I HA -0.283 3.884 4.170 -0.006 0.000 0.240 58 I C 2.217 178.254 176.117 -0.134 0.000 1.078 58 I CA 1.219 62.441 61.300 -0.130 0.000 1.343 58 I CB -0.282 37.652 38.000 -0.109 0.000 1.046 58 I HN 0.241 nan 8.210 nan 0.000 0.405 59 L N 0.189 121.332 121.223 -0.134 0.000 2.265 59 L HA -0.189 4.148 4.340 -0.006 0.000 0.215 59 L C 2.205 179.094 176.870 0.032 0.000 1.117 59 L CA 1.286 56.071 54.840 -0.092 0.000 0.782 59 L CB -0.543 41.394 42.059 -0.203 0.000 0.914 59 L HN 0.341 nan 8.230 nan 0.000 0.441 60 E N -0.356 119.817 120.200 -0.045 0.000 2.318 60 E HA -0.035 4.311 4.350 -0.006 0.000 0.193 60 E C 1.059 177.610 176.600 -0.081 0.000 0.998 60 E CA 0.389 56.763 56.400 -0.044 0.000 0.859 60 E CB 0.219 29.892 29.700 -0.044 0.000 0.812 60 E HN 0.513 nan 8.360 nan 0.000 0.492 61 N N 0.357 118.970 118.700 -0.145 0.000 2.171 61 N HA 0.081 4.818 4.740 -0.006 0.000 0.212 61 N C -0.011 175.433 175.510 -0.110 0.000 1.184 61 N CA -0.122 52.831 53.050 -0.162 0.000 0.888 61 N CB 1.132 39.437 38.487 -0.303 0.000 1.038 61 N HN 0.073 nan 8.380 nan 0.000 0.517 62 I N 2.895 123.430 120.570 -0.059 0.000 2.588 62 I HA 0.166 4.332 4.170 -0.006 0.000 0.283 62 I C -2.167 173.959 176.117 0.014 0.000 1.119 62 I CA -1.958 59.334 61.300 -0.014 0.000 1.419 62 I CB 0.524 38.542 38.000 0.031 0.000 1.394 62 I HN -0.130 nan 8.210 nan 0.000 0.562 63 P HA 0.080 nan 4.420 nan 0.000 0.264 63 P C -0.922 176.383 177.300 0.008 0.000 1.183 63 P CA 0.177 63.275 63.100 -0.004 0.000 0.763 63 P CB 0.195 31.899 31.700 0.007 0.000 0.807 64 I N 3.150 123.666 120.570 -0.090 0.000 2.392 64 I HA 0.312 4.478 4.170 -0.006 0.000 0.295 64 I C 0.425 176.465 176.117 -0.129 0.000 0.985 64 I CA 0.180 61.334 61.300 -0.244 0.000 1.221 64 I CB 1.115 38.794 38.000 -0.535 0.000 1.366 64 I HN 0.260 nan 8.210 nan 0.000 0.467 65 T N 7.044 121.601 114.554 0.005 0.000 2.971 65 T HA 0.617 4.963 4.350 -0.006 0.000 0.304 65 T C -0.230 174.601 174.700 0.219 0.000 1.038 65 T CA -0.380 61.780 62.100 0.099 0.000 1.007 65 T CB 1.873 70.819 68.868 0.129 0.000 1.055 65 T HN 0.248 nan 8.240 nan 0.000 0.451 66 I N 3.269 123.928 120.570 0.148 0.000 2.411 66 I HA 0.397 4.564 4.170 -0.006 0.000 0.284 66 I C 0.343 176.525 176.117 0.110 0.000 1.012 66 I CA -0.849 60.554 61.300 0.172 0.000 1.119 66 I CB 1.563 39.656 38.000 0.155 0.000 1.261 66 I HN 0.352 nan 8.210 nan 0.000 0.448 67 R N 3.858 124.418 120.500 0.101 0.000 2.560 67 R HA 0.244 4.580 4.340 -0.006 0.000 0.270 67 R C -0.549 175.785 176.300 0.057 0.000 1.074 67 R CA -0.846 55.295 56.100 0.068 0.000 1.140 67 R CB 0.735 31.069 30.300 0.056 0.000 1.073 67 R HN 0.456 nan 8.270 nan 0.000 0.527 68 D N 2.863 123.290 120.400 0.045 0.000 2.488 68 D HA -0.076 4.561 4.640 -0.006 0.000 0.238 68 D C 0.618 176.941 176.300 0.039 0.000 1.138 68 D CA 0.625 54.649 54.000 0.040 0.000 0.873 68 D CB 0.637 41.456 40.800 0.031 0.000 1.183 68 D HN 0.409 nan 8.370 nan 0.000 0.458 69 Q N -0.533 119.294 119.800 0.045 0.000 2.305 69 Q HA -0.227 4.110 4.340 -0.006 0.000 0.203 69 Q C -0.287 175.745 176.000 0.053 0.000 0.663 69 Q CA 1.117 56.948 55.803 0.048 0.000 1.389 69 Q CB -1.715 27.044 28.738 0.034 0.000 1.566 69 Q HN 0.694 nan 8.270 nan 0.000 0.755 70 E N 0.143 120.375 120.200 0.053 0.000 2.392 70 E HA 0.143 4.490 4.350 -0.006 0.000 0.264 70 E C 1.221 177.872 176.600 0.085 0.000 1.024 70 E CA 0.033 56.460 56.400 0.046 0.000 0.903 70 E CB 0.429 30.154 29.700 0.041 0.000 0.963 70 E HN 0.200 nan 8.360 nan 0.000 0.432 71 L N 2.735 124.002 121.223 0.075 0.000 2.500 71 L HA 0.170 4.507 4.340 -0.006 0.000 0.219 71 L C 0.365 177.355 176.870 0.200 0.000 1.057 71 L CA 0.136 55.075 54.840 0.165 0.000 0.854 71 L CB 0.461 42.565 42.059 0.076 0.000 1.078 71 L HN 0.478 nan 8.230 nan 0.000 0.480 72 I N 2.030 122.628 120.570 0.046 0.000 2.330 72 I HA 0.239 4.406 4.170 -0.006 0.000 0.289 72 I C 0.073 176.138 176.117 -0.086 0.000 1.001 72 I CA -0.403 60.891 61.300 -0.010 0.000 1.193 72 I CB 1.443 39.361 38.000 -0.136 0.000 1.345 72 I HN -0.221 nan 8.210 nan 0.000 0.461 73 V N 2.653 122.526 119.914 -0.068 0.000 2.966 73 V HA 1.079 5.196 4.120 -0.006 0.000 0.317 73 V C 0.270 176.259 176.094 -0.175 0.000 1.070 73 V CA -0.637 61.639 62.300 -0.041 0.000 1.008 73 V CB 1.533 33.433 31.823 0.128 0.000 1.070 73 V HN 1.052 nan 8.190 nan 0.000 0.457 74 G N 1.365 110.140 108.800 -0.041 0.000 2.789 74 G HA2 0.256 4.212 3.960 -0.006 0.000 0.353 74 G HA3 0.256 4.212 3.960 -0.006 0.000 0.353 74 G C -0.699 174.481 174.900 0.466 0.000 1.220 74 G CA -0.228 44.877 45.100 0.009 0.000 1.204 74 G HN 1.105 nan 8.290 nan 0.000 0.574 75 S N 1.584 117.574 115.700 0.484 0.000 2.502 75 S HA 0.549 5.016 4.470 -0.006 0.000 0.304 75 S C 1.423 176.255 174.600 0.385 0.000 1.097 75 S CA -0.887 57.557 58.200 0.408 0.000 1.045 75 S CB 1.702 65.081 63.200 0.299 0.000 1.019 75 S HN 0.527 nan 8.310 nan 0.000 0.481 76 L N 1.763 123.175 121.223 0.315 0.000 2.341 76 L HA 0.095 4.432 4.340 -0.006 0.000 0.214 76 L C 1.061 178.041 176.870 0.184 0.000 1.115 76 L CA 0.603 55.586 54.840 0.238 0.000 0.820 76 L CB -0.401 41.779 42.059 0.201 0.000 0.944 76 L HN 0.693 nan 8.230 nan 0.000 0.452 77 T N -5.041 109.620 114.554 0.177 0.000 2.903 77 T HA 0.325 4.671 4.350 -0.006 0.000 0.299 77 T C 0.417 175.191 174.700 0.122 0.000 1.093 77 T CA -0.906 61.273 62.100 0.132 0.000 1.002 77 T CB 2.537 71.479 68.868 0.124 0.000 1.127 77 T HN -0.126 nan 8.240 nan 0.000 0.488 78 K N 0.141 120.597 120.400 0.092 0.000 2.001 78 K HA -0.014 4.302 4.320 -0.006 0.000 0.208 78 K C 0.792 177.435 176.600 0.072 0.000 1.048 78 K CA 1.151 57.484 56.287 0.077 0.000 0.932 78 K CB -0.062 32.470 32.500 0.053 0.000 0.715 78 K HN 0.650 nan 8.250 nan 0.000 0.437 79 E N 1.615 121.855 120.200 0.066 0.000 2.289 79 E HA 0.099 4.446 4.350 -0.006 0.000 0.278 79 E C -2.592 174.044 176.600 0.060 0.000 1.032 79 E CA -2.682 53.750 56.400 0.055 0.000 0.854 79 E CB 0.875 30.606 29.700 0.051 0.000 1.046 79 E HN -0.144 nan 8.360 nan 0.000 0.409 80 P HA 0.037 nan 4.420 nan 0.000 0.270 80 P C -0.767 176.544 177.300 0.018 0.000 1.223 80 P CA 0.130 63.254 63.100 0.040 0.000 0.785 80 P CB 0.378 32.091 31.700 0.023 0.000 0.923 81 R N -0.411 120.103 120.500 0.022 0.000 3.502 81 R HA -0.173 4.163 4.340 -0.006 0.000 0.266 81 R C -0.639 175.652 176.300 -0.016 0.000 1.077 81 R CA 0.495 56.583 56.100 -0.020 0.000 0.718 81 R CB -1.653 28.585 30.300 -0.102 0.000 1.120 81 R HN 0.507 nan 8.270 nan 0.000 0.457 82 S N -1.405 114.344 115.700 0.081 0.000 2.766 82 S HA 0.622 5.089 4.470 -0.006 0.000 0.307 82 S C -0.569 174.163 174.600 0.220 0.000 1.121 82 S CA -0.437 57.863 58.200 0.167 0.000 0.980 82 S CB 2.068 65.351 63.200 0.139 0.000 1.159 82 S HN 0.294 nan 8.310 nan 0.000 0.546 83 S N 0.232 116.079 115.700 0.244 0.000 2.526 83 S HA 0.578 5.044 4.470 -0.006 0.000 0.293 83 S C -0.960 173.719 174.600 0.131 0.000 1.092 83 S CA -0.537 57.769 58.200 0.177 0.000 0.980 83 S CB 1.464 64.714 63.200 0.084 0.000 1.048 83 S HN 0.526 nan 8.310 nan 0.000 0.483 84 Q N 1.432 121.333 119.800 0.168 0.000 2.185 84 Q HA 0.654 4.990 4.340 -0.006 0.000 0.225 84 Q C -1.074 174.985 176.000 0.100 0.000 0.983 84 Q CA -0.503 55.342 55.803 0.070 0.000 0.950 84 Q CB 1.342 30.086 28.738 0.011 0.000 1.176 84 Q HN 0.566 nan 8.270 nan 0.000 0.510 85 V N 1.529 121.381 119.914 -0.104 0.000 2.715 85 V HA 0.465 4.582 4.120 -0.006 0.000 0.310 85 V C -1.060 174.870 176.094 -0.272 0.000 1.054 85 V CA -0.521 61.761 62.300 -0.030 0.000 0.928 85 V CB 1.356 33.114 31.823 -0.108 0.000 1.007 85 V HN 0.605 nan 8.190 nan 0.000 0.437 86 F N 4.254 124.178 119.950 -0.044 0.000 2.550 86 F HA 0.406 4.929 4.527 -0.006 0.000 0.348 86 F C -1.828 173.799 175.800 -0.287 0.000 1.219 86 F CA -2.239 55.687 58.000 -0.122 0.000 1.203 86 F CB 1.089 40.173 39.000 0.141 0.000 1.436 86 F HN 0.361 nan 8.300 nan 0.000 0.541 87 P HA -0.223 nan 4.420 nan 0.000 0.218 87 P C 1.603 178.216 177.300 -1.144 0.000 1.148 87 P CA 1.346 63.965 63.100 -0.803 0.000 0.822 87 P CB 0.175 31.128 31.700 -1.245 0.000 0.784 88 E N -0.548 118.784 120.200 -1.447 0.000 2.265 88 E HA -0.177 4.169 4.350 -0.006 0.000 0.196 88 E C 1.412 177.559 176.600 -0.756 0.000 0.996 88 E CA 1.213 56.792 56.400 -1.369 0.000 0.832 88 E CB -1.081 27.853 29.700 -1.276 0.000 0.756 88 E HN 0.327 nan 8.360 nan 0.000 0.491 89 F N 1.500 121.332 119.950 -0.196 0.000 2.315 89 F HA 0.096 4.619 4.527 -0.006 0.000 0.284 89 F C 1.421 177.181 175.800 -0.066 0.000 1.049 89 F CA 0.480 58.425 58.000 -0.090 0.000 1.323 89 F CB 0.349 39.359 39.000 0.017 0.000 1.113 89 F HN 0.015 nan 8.300 nan 0.000 0.544 90 S N -0.481 115.359 115.700 0.234 0.000 2.595 90 S HA 0.423 4.890 4.470 -0.006 0.000 0.270 90 S C -0.846 173.932 174.600 0.297 0.000 1.145 90 S CA -0.286 58.090 58.200 0.293 0.000 0.825 90 S CB 1.720 65.240 63.200 0.532 0.000 1.107 90 S HN 0.355 nan 8.310 nan 0.000 0.461 91 N N -0.346 118.474 118.700 0.201 0.000 1.839 91 N HA 0.099 4.835 4.740 -0.006 0.000 0.232 91 N C 0.634 176.037 175.510 -0.178 0.000 1.425 91 N CA -0.328 52.701 53.050 -0.034 0.000 0.743 91 N CB -0.266 38.287 38.487 0.109 0.000 1.044 91 N HN 0.466 nan 8.380 nan 0.000 0.519 92 K N 0.917 121.305 120.400 -0.021 0.000 2.147 92 K HA -0.056 4.260 4.320 -0.006 0.000 0.205 92 K C 1.202 177.720 176.600 -0.136 0.000 1.049 92 K CA 1.864 58.085 56.287 -0.109 0.000 0.936 92 K CB -0.260 32.267 32.500 0.045 0.000 0.722 92 K HN 0.484 nan 8.250 nan 0.000 0.446 93 W N 1.154 122.473 121.300 0.032 0.000 2.363 93 W HA -0.158 4.498 4.660 -0.006 0.000 0.296 93 W C 1.384 177.881 176.519 -0.037 0.000 1.212 93 W CA 0.484 57.827 57.345 -0.004 0.000 1.260 93 W CB -0.915 28.533 29.460 -0.019 0.000 1.131 93 W HN 0.026 nan 8.180 nan 0.000 0.530 94 L N 1.262 121.760 121.223 -1.209 0.000 2.056 94 L HA -0.243 4.094 4.340 -0.006 0.000 0.207 94 L C 3.127 179.710 176.870 -0.478 0.000 1.078 94 L CA 2.138 56.336 54.840 -1.069 0.000 0.749 94 L CB -0.551 40.844 42.059 -1.107 0.000 0.901 94 L HN 0.109 nan 8.230 nan 0.000 0.433 95 Q N -0.447 118.934 119.800 -0.698 0.000 2.124 95 Q HA -0.253 4.084 4.340 -0.006 0.000 0.202 95 Q C 1.544 177.329 176.000 -0.359 0.000 0.977 95 Q CA 1.910 57.209 55.803 -0.840 0.000 0.850 95 Q CB 0.075 28.013 28.738 -1.333 0.000 0.901 95 Q HN 0.503 nan 8.270 nan 0.000 0.429 96 D N 0.081 120.342 120.400 -0.231 0.000 2.224 96 D HA -0.093 4.544 4.640 -0.006 0.000 0.205 96 D C 0.768 177.052 176.300 -0.027 0.000 0.965 96 D CA 0.941 54.889 54.000 -0.087 0.000 0.852 96 D CB 0.198 40.990 40.800 -0.013 0.000 0.947 96 D HN 0.448 nan 8.370 nan 0.000 0.494 97 E N -0.044 120.150 120.200 -0.011 0.000 2.481 97 E HA 0.130 4.477 4.350 -0.006 0.000 0.198 97 E C 2.007 178.631 176.600 0.039 0.000 1.027 97 E CA -0.276 56.154 56.400 0.051 0.000 0.900 97 E CB 0.568 30.357 29.700 0.149 0.000 0.993 97 E HN 0.172 nan 8.360 nan 0.000 0.482 98 L N 1.363 122.586 121.223 -0.000 0.000 2.064 98 L HA -0.267 4.070 4.340 -0.006 0.000 0.216 98 L C 1.446 178.345 176.870 0.049 0.000 1.077 98 L CA 1.340 56.198 54.840 0.029 0.000 0.766 98 L CB -0.214 41.865 42.059 0.033 0.000 0.890 98 L HN 0.184 nan 8.230 nan 0.000 0.435 99 D N -0.819 119.605 120.400 0.039 0.000 2.350 99 D HA -0.026 4.611 4.640 -0.006 0.000 0.213 99 D C 1.587 177.918 176.300 0.052 0.000 1.031 99 D CA 0.457 54.483 54.000 0.044 0.000 0.861 99 D CB 0.225 41.044 40.800 0.032 0.000 0.926 99 D HN 0.541 nan 8.370 nan 0.000 0.520 100 R N 0.007 120.544 120.500 0.061 0.000 2.472 100 R HA 0.296 4.632 4.340 -0.006 0.000 0.279 100 R C 1.620 177.976 176.300 0.093 0.000 0.953 100 R CA -0.131 56.010 56.100 0.067 0.000 1.088 100 R CB -0.355 29.979 30.300 0.056 0.000 1.197 100 R HN 0.013 nan 8.270 nan 0.000 0.536 101 L N 0.847 122.141 121.223 0.118 0.000 2.275 101 L HA -0.055 4.282 4.340 -0.006 0.000 0.215 101 L C 1.356 178.324 176.870 0.162 0.000 1.119 101 L CA 1.442 56.385 54.840 0.173 0.000 0.790 101 L CB -0.446 41.738 42.059 0.208 0.000 0.919 101 L HN 0.423 nan 8.230 nan 0.000 0.443 102 N N -0.248 118.521 118.700 0.115 0.000 2.173 102 N HA -0.096 4.640 4.740 -0.006 0.000 0.184 102 N C 1.192 176.745 175.510 0.071 0.000 1.025 102 N CA 0.440 53.544 53.050 0.091 0.000 0.852 102 N CB 0.138 38.667 38.487 0.071 0.000 0.998 102 N HN 0.151 nan 8.380 nan 0.000 0.427 103 K N 1.614 122.052 120.400 0.063 0.000 2.574 103 K HA 0.024 4.340 4.320 -0.006 0.000 0.193 103 K C 0.215 176.840 176.600 0.042 0.000 1.035 103 K CA 0.299 56.614 56.287 0.046 0.000 0.982 103 K CB -0.217 32.308 32.500 0.041 0.000 0.795 103 K HN 0.277 nan 8.250 nan 0.000 0.491 104 R N 0.484 121.017 120.500 0.054 0.000 2.590 104 R HA 0.042 4.378 4.340 -0.006 0.000 0.274 104 R C 1.010 177.317 176.300 0.011 0.000 1.061 104 R CA 0.155 56.279 56.100 0.039 0.000 1.081 104 R CB 0.436 30.776 30.300 0.065 0.000 0.984 104 R HN -0.053 nan 8.270 nan 0.000 0.448 105 T N 0.889 115.437 114.554 -0.010 0.000 3.035 105 T HA 0.023 4.370 4.350 -0.006 0.000 0.259 105 T C 1.183 175.844 174.700 -0.065 0.000 1.078 105 T CA 0.924 63.006 62.100 -0.031 0.000 1.132 105 T CB 0.308 69.157 68.868 -0.032 0.000 0.900 105 T HN 0.791 nan 8.240 nan 0.000 0.480 106 G N 1.263 110.019 108.800 -0.073 0.000 3.286 106 G HA2 0.172 4.129 3.960 -0.006 0.000 0.173 106 G HA3 0.172 4.129 3.960 -0.006 0.000 0.173 106 G C -0.788 173.998 174.900 -0.190 0.000 1.704 106 G CA -0.444 44.577 45.100 -0.132 0.000 1.041 106 G HN 0.208 nan 8.290 nan 0.000 0.561 107 D N 1.765 122.020 120.400 -0.241 0.000 2.429 107 D HA 0.467 5.104 4.640 -0.006 0.000 0.253 107 D C 0.542 176.851 176.300 0.014 0.000 1.294 107 D CA 0.264 54.029 54.000 -0.391 0.000 1.063 107 D CB 0.403 41.047 40.800 -0.261 0.000 1.096 107 D HN 0.496 nan 8.370 nan 0.000 0.516 108 A N 2.271 125.097 122.820 0.009 0.000 2.388 108 A HA 0.542 4.858 4.320 -0.006 0.000 0.257 108 A C -0.476 177.086 177.584 -0.036 0.000 1.095 108 A CA -0.222 51.867 52.037 0.086 0.000 0.791 108 A CB 0.261 19.293 19.000 0.054 0.000 1.029 108 A HN 0.397 nan 8.150 nan 0.000 0.489 109 F N 0.596 120.648 119.950 0.171 0.000 2.565 109 F HA 0.381 4.905 4.527 -0.006 0.000 0.313 109 F C 0.219 176.077 175.800 0.097 0.000 1.091 109 F CA -0.456 57.628 58.000 0.140 0.000 0.915 109 F CB 2.261 41.355 39.000 0.156 0.000 1.208 109 F HN 0.476 nan 8.300 nan 0.000 0.453 110 Q N 3.504 123.443 119.800 0.231 0.000 2.222 110 Q HA 0.599 4.935 4.340 -0.006 0.000 0.252 110 Q C -0.864 175.234 176.000 0.164 0.000 0.926 110 Q CA -0.566 55.329 55.803 0.153 0.000 0.899 110 Q CB 2.950 31.744 28.738 0.092 0.000 1.250 110 Q HN 0.782 nan 8.270 nan 0.000 0.441 111 I N 0.674 121.314 120.570 0.118 0.000 2.586 111 I HA 0.161 4.328 4.170 -0.006 0.000 0.288 111 I C -0.212 175.945 176.117 0.066 0.000 1.147 111 I CA -0.376 60.980 61.300 0.094 0.000 1.047 111 I CB 1.607 39.662 38.000 0.092 0.000 1.244 111 I HN 0.749 nan 8.210 nan 0.000 0.429 112 S N 4.161 119.892 115.700 0.052 0.000 2.576 112 S HA 0.074 4.540 4.470 -0.006 0.000 0.272 112 S C 0.856 175.477 174.600 0.035 0.000 1.352 112 S CA -0.010 58.214 58.200 0.039 0.000 1.021 112 S CB 1.434 64.652 63.200 0.030 0.000 0.887 112 S HN 0.782 nan 8.310 nan 0.000 0.542 113 E N 0.454 120.672 120.200 0.030 0.000 2.274 113 E HA -0.074 4.273 4.350 -0.006 0.000 0.194 113 E C 1.878 178.491 176.600 0.022 0.000 0.996 113 E CA 1.347 57.764 56.400 0.028 0.000 0.840 113 E CB -0.155 29.560 29.700 0.025 0.000 0.772 113 E HN 0.881 nan 8.360 nan 0.000 0.491 114 E N -0.816 119.395 120.200 0.017 0.000 2.107 114 E HA -0.101 4.246 4.350 -0.006 0.000 0.191 114 E C 1.711 178.312 176.600 0.002 0.000 0.982 114 E CA 1.152 57.558 56.400 0.009 0.000 0.809 114 E CB -0.003 29.701 29.700 0.006 0.000 0.756 114 E HN 0.092 nan 8.360 nan 0.000 0.459 115 S N 0.700 116.403 115.700 0.005 0.000 2.368 115 S HA -0.119 4.347 4.470 -0.006 0.000 0.224 115 S C 1.723 176.317 174.600 -0.010 0.000 1.029 115 S CA 1.142 59.337 58.200 -0.009 0.000 0.988 115 S CB -0.122 63.078 63.200 0.001 0.000 0.838 115 S HN 0.250 nan 8.310 nan 0.000 0.462 116 K N 0.959 121.370 120.400 0.019 0.000 2.063 116 K HA -0.113 4.204 4.320 -0.006 0.000 0.208 116 K C 2.153 178.777 176.600 0.040 0.000 1.048 116 K CA 1.114 57.428 56.287 0.046 0.000 0.928 116 K CB -0.134 32.400 32.500 0.056 0.000 0.713 116 K HN 0.216 nan 8.250 nan 0.000 0.442 117 E N 1.168 121.381 120.200 0.023 0.000 2.051 117 E HA -0.153 4.194 4.350 -0.006 0.000 0.192 117 E C 1.853 178.448 176.600 -0.007 0.000 0.991 117 E CA 1.296 57.706 56.400 0.018 0.000 0.799 117 E CB -0.014 29.693 29.700 0.012 0.000 0.748 117 E HN 0.261 nan 8.360 nan 0.000 0.449 118 K N 0.387 120.769 120.400 -0.030 0.000 2.209 118 K HA -0.042 4.275 4.320 -0.006 0.000 0.204 118 K C 2.184 178.712 176.600 -0.119 0.000 1.048 118 K CA 0.574 56.826 56.287 -0.059 0.000 0.940 118 K CB -0.093 32.373 32.500 -0.058 0.000 0.729 118 K HN 0.111 nan 8.250 nan 0.000 0.451 119 L N 0.765 121.883 121.223 -0.175 0.000 2.376 119 L HA -0.100 4.236 4.340 -0.006 0.000 0.219 119 L C 1.980 178.548 176.870 -0.502 0.000 1.133 119 L CA 0.694 55.272 54.840 -0.437 0.000 0.816 119 L CB -0.238 41.483 42.059 -0.562 0.000 0.933 119 L HN 0.120 nan 8.230 nan 0.000 0.449 120 K N 0.297 120.633 120.400 -0.107 0.000 2.044 120 K HA -0.207 4.110 4.320 -0.006 0.000 0.210 120 K C 1.589 178.220 176.600 0.051 0.000 1.049 120 K CA 1.759 58.101 56.287 0.091 0.000 0.927 120 K CB -0.194 32.362 32.500 0.094 0.000 0.713 120 K HN 0.368 nan 8.250 nan 0.000 0.443 121 D N 0.531 120.924 120.400 -0.012 0.000 2.117 121 D HA -0.133 4.503 4.640 -0.006 0.000 0.197 121 D C 2.084 178.410 176.300 0.044 0.000 0.987 121 D CA 1.107 55.117 54.000 0.016 0.000 0.829 121 D CB -0.251 40.540 40.800 -0.015 0.000 0.961 121 D HN -0.023 nan 8.370 nan 0.000 0.460 122 V N 1.202 121.085 119.914 -0.051 0.000 2.252 122 V HA -0.271 3.846 4.120 -0.006 0.000 0.249 122 V C 2.338 178.551 176.094 0.199 0.000 1.056 122 V CA 1.597 63.925 62.300 0.047 0.000 1.022 122 V CB -0.877 30.809 31.823 -0.228 0.000 0.641 122 V HN 0.134 nan 8.190 nan 0.000 0.445 123 F N 0.223 120.263 119.950 0.151 0.000 2.126 123 F HA -0.222 4.301 4.527 -0.006 0.000 0.299 123 F C 2.636 178.503 175.800 0.112 0.000 1.096 123 F CA 1.890 59.954 58.000 0.108 0.000 1.255 123 F CB -0.281 38.737 39.000 0.030 0.000 0.997 123 F HN 0.174 nan 8.300 nan 0.000 0.479 124 E N -0.351 120.017 120.200 0.280 0.000 2.077 124 E HA -0.272 4.074 4.350 -0.006 0.000 0.193 124 E C 2.065 178.735 176.600 0.116 0.000 0.989 124 E CA 1.211 57.711 56.400 0.167 0.000 0.800 124 E CB -0.286 29.491 29.700 0.129 0.000 0.746 124 E HN 0.512 nan 8.360 nan 0.000 0.452 125 Y N -0.578 119.720 120.300 -0.003 0.000 2.184 125 Y HA -0.153 4.393 4.550 -0.006 0.000 0.290 125 Y C 1.231 176.997 175.900 -0.223 0.000 1.129 125 Y CA 1.557 59.558 58.100 -0.165 0.000 1.144 125 Y CB -0.509 37.762 38.460 -0.315 0.000 0.995 125 Y HN 0.088 nan 8.280 nan 0.000 0.513 126 W N 1.319 122.517 121.300 -0.170 0.000 2.961 126 W HA -0.005 4.651 4.660 -0.006 0.000 0.240 126 W C 0.464 176.883 176.519 -0.168 0.000 1.305 126 W CA 0.374 57.574 57.345 -0.242 0.000 1.465 126 W CB -0.863 28.541 29.460 -0.092 0.000 1.135 126 W HN 0.035 nan 8.180 nan 0.000 0.688 127 N N 0.745 119.459 118.700 0.024 0.000 2.414 127 N HA 0.185 4.922 4.740 -0.006 0.000 0.268 127 N C 1.197 176.693 175.510 -0.024 0.000 1.286 127 N CA 1.783 54.850 53.050 0.028 0.000 0.896 127 N CB 0.399 38.896 38.487 0.017 0.000 1.093 127 N HN 0.221 nan 8.380 nan 0.000 0.480 128 G N 3.254 112.064 108.800 0.016 0.000 2.184 128 G HA2 -0.321 3.635 3.960 -0.006 0.000 0.264 128 G HA3 -0.321 3.635 3.960 -0.006 0.000 0.264 128 G C 0.626 175.523 174.900 -0.004 0.000 0.975 128 G CA 0.646 45.745 45.100 -0.001 0.000 0.642 128 G HN 0.653 nan 8.290 nan 0.000 0.536 129 K N 0.701 121.109 120.400 0.013 0.000 2.373 129 K HA 0.222 4.539 4.320 -0.006 0.000 0.202 129 K C 1.266 177.979 176.600 0.189 0.000 1.025 129 K CA 0.628 56.943 56.287 0.047 0.000 1.115 129 K CB 0.665 33.087 32.500 -0.131 0.000 0.858 129 K HN 0.564 nan 8.250 nan 0.000 0.525 130 T N -1.731 112.906 114.554 0.139 0.000 2.847 130 T HA 0.060 4.406 4.350 -0.006 0.000 0.279 130 T C 1.665 176.367 174.700 0.003 0.000 0.984 130 T CA -0.358 61.779 62.100 0.063 0.000 0.988 130 T CB 1.449 70.325 68.868 0.013 0.000 1.040 130 T HN 0.118 nan 8.240 nan 0.000 0.528 131 T N -0.914 113.613 114.554 -0.044 0.000 2.812 131 T HA -0.133 4.214 4.350 -0.006 0.000 0.264 131 T C 2.297 176.890 174.700 -0.178 0.000 1.042 131 T CA 1.323 63.364 62.100 -0.098 0.000 1.140 131 T CB -1.122 67.626 68.868 -0.199 0.000 0.870 131 T HN 0.794 nan 8.240 nan 0.000 0.445 132 S N 2.159 117.680 115.700 -0.297 0.000 2.383 132 S HA -0.188 4.279 4.470 -0.006 0.000 0.229 132 S C 1.967 176.353 174.600 -0.356 0.000 1.030 132 S CA 1.322 59.106 58.200 -0.693 0.000 1.002 132 S CB -0.649 61.967 63.200 -0.974 0.000 0.829 132 S HN 0.697 nan 8.310 nan 0.000 0.467 133 E N 0.632 120.752 120.200 -0.133 0.000 2.152 133 E HA 0.028 4.374 4.350 -0.006 0.000 0.192 133 E C 1.993 178.601 176.600 0.013 0.000 0.983 133 E CA 0.931 57.323 56.400 -0.014 0.000 0.818 133 E CB -0.237 29.470 29.700 0.012 0.000 0.758 133 E HN 0.440 nan 8.360 nan 0.000 0.467 134 L N 0.724 121.953 121.223 0.011 0.000 2.131 134 L HA 0.029 4.366 4.340 -0.006 0.000 0.206 134 L C 2.139 179.094 176.870 0.142 0.000 1.087 134 L CA 1.547 56.411 54.840 0.040 0.000 0.767 134 L CB -0.509 41.598 42.059 0.080 0.000 0.917 134 L HN 0.024 nan 8.230 nan 0.000 0.441 135 A N -1.189 121.718 122.820 0.146 0.000 1.883 135 A HA -0.246 4.071 4.320 -0.006 0.000 0.217 135 A C 2.280 180.029 177.584 0.275 0.000 1.186 135 A CA 2.531 54.713 52.037 0.241 0.000 0.624 135 A CB -1.313 17.796 19.000 0.181 0.000 0.822 135 A HN 0.491 nan 8.150 nan 0.000 0.444 136 T N 0.050 114.754 114.554 0.250 0.000 2.746 136 T HA -0.112 4.234 4.350 -0.006 0.000 0.267 136 T C 2.229 177.014 174.700 0.142 0.000 1.039 136 T CA 1.700 63.938 62.100 0.229 0.000 1.142 136 T CB -0.339 68.665 68.868 0.226 0.000 0.866 136 T HN 0.495 nan 8.240 nan 0.000 0.444 137 S N 0.202 115.949 115.700 0.078 0.000 2.399 137 S HA -0.067 4.400 4.470 -0.006 0.000 0.231 137 S C 1.671 176.259 174.600 -0.020 0.000 1.022 137 S CA 0.960 59.152 58.200 -0.013 0.000 0.983 137 S CB -0.441 62.691 63.200 -0.114 0.000 0.803 137 S HN 0.591 nan 8.310 nan 0.000 0.480 138 Y N 0.980 121.322 120.300 0.070 0.000 2.439 138 Y HA 0.153 4.699 4.550 -0.006 0.000 0.292 138 Y C 1.152 177.094 175.900 0.070 0.000 1.130 138 Y CA 0.074 58.213 58.100 0.065 0.000 1.254 138 Y CB -0.138 38.364 38.460 0.070 0.000 1.000 138 Y HN 0.192 nan 8.280 nan 0.000 0.554 139 M N 0.387 120.125 119.600 0.230 0.000 2.240 139 M HA 0.074 4.550 4.480 -0.006 0.000 0.333 139 M C 0.812 177.184 176.300 0.121 0.000 1.110 139 M CA -0.027 55.375 55.300 0.169 0.000 1.173 139 M CB 0.685 33.379 32.600 0.155 0.000 1.458 139 M HN 0.105 nan 8.290 nan 0.000 0.458 140 T N -1.770 112.848 114.554 0.107 0.000 2.788 140 T HA 0.184 4.531 4.350 -0.006 0.000 0.280 140 T C 0.978 175.710 174.700 0.055 0.000 0.984 140 T CA -0.829 61.319 62.100 0.080 0.000 0.972 140 T CB 0.917 69.836 68.868 0.084 0.000 1.039 140 T HN 0.570 nan 8.240 nan 0.000 0.530 141 E N 0.334 120.557 120.200 0.039 0.000 2.028 141 E HA -0.134 4.212 4.350 -0.006 0.000 0.191 141 E C 2.016 178.612 176.600 -0.007 0.000 0.988 141 E CA 1.467 57.880 56.400 0.020 0.000 0.799 141 E CB -0.479 29.233 29.700 0.020 0.000 0.755 141 E HN 0.935 nan 8.360 nan 0.000 0.447 142 E N 0.088 120.280 120.200 -0.014 0.000 2.118 142 E HA -0.154 4.192 4.350 -0.006 0.000 0.195 142 E C 1.787 178.225 176.600 -0.271 0.000 0.992 142 E CA 1.639 57.982 56.400 -0.094 0.000 0.804 142 E CB 0.099 29.782 29.700 -0.028 0.000 0.741 142 E HN 0.103 nan 8.360 nan 0.000 0.458 143 T N 0.262 114.721 114.554 -0.159 0.000 2.821 143 T HA -0.074 4.273 4.350 -0.006 0.000 0.267 143 T C 1.749 176.435 174.700 -0.024 0.000 1.046 143 T CA 1.062 63.098 62.100 -0.106 0.000 1.139 143 T CB -0.133 68.816 68.868 0.134 0.000 0.871 143 T HN 0.185 nan 8.240 nan 0.000 0.454 144 R N 0.895 121.394 120.500 -0.001 0.000 2.096 144 R HA -0.052 4.284 4.340 -0.006 0.000 0.235 144 R C 2.489 178.775 176.300 -0.024 0.000 1.127 144 R CA 1.244 57.349 56.100 0.009 0.000 0.968 144 R CB -0.133 30.179 30.300 0.020 0.000 0.861 144 R HN 0.527 nan 8.270 nan 0.000 0.440 145 E N 0.377 120.551 120.200 -0.044 0.000 2.046 145 E HA -0.127 4.220 4.350 -0.006 0.000 0.190 145 E C 2.094 178.670 176.600 -0.040 0.000 0.982 145 E CA 0.964 57.339 56.400 -0.041 0.000 0.800 145 E CB -0.076 29.604 29.700 -0.033 0.000 0.756 145 E HN 0.339 nan 8.360 nan 0.000 0.449 146 A N 0.999 123.789 122.820 -0.049 0.000 1.940 146 A HA -0.164 4.152 4.320 -0.006 0.000 0.219 146 A C 2.429 179.938 177.584 -0.125 0.000 1.176 146 A CA 1.200 53.276 52.037 0.066 0.000 0.631 146 A CB -0.618 18.420 19.000 0.064 0.000 0.814 146 A HN 0.128 nan 8.150 nan 0.000 0.446 147 V N 0.838 120.675 119.914 -0.129 0.000 2.626 147 V HA -0.143 3.973 4.120 -0.006 0.000 0.252 147 V C 0.968 176.873 176.094 -0.315 0.000 1.067 147 V CA 1.647 63.761 62.300 -0.309 0.000 1.081 147 V CB -0.695 31.103 31.823 -0.043 0.000 0.686 147 V HN 0.578 nan 8.190 nan 0.000 0.468 148 N N 0.050 118.638 118.700 -0.187 0.000 2.380 148 N HA 0.111 4.847 4.740 -0.006 0.000 0.255 148 N C 0.459 175.883 175.510 -0.144 0.000 1.158 148 N CA 0.477 53.443 53.050 -0.140 0.000 0.878 148 N CB 0.502 38.944 38.487 -0.075 0.000 1.138 148 N HN 0.698 nan 8.380 nan 0.000 0.509 149 C N -1.060 118.116 119.300 -0.207 0.000 2.778 149 C HA 0.314 4.771 4.460 -0.006 0.000 0.252 149 C C 0.015 174.830 174.990 -0.292 0.000 1.693 149 C CA -1.039 57.863 59.018 -0.193 0.000 1.724 149 C CB -0.849 26.825 27.740 -0.111 0.000 3.153 149 C HN 0.192 nan 8.230 nan 0.000 0.493 150 D N 0.871 121.093 120.400 -0.296 0.000 2.686 150 D HA -0.137 4.499 4.640 -0.006 0.000 0.235 150 D C 0.879 176.868 176.300 -0.519 0.000 1.160 150 D CA 1.019 54.818 54.000 -0.334 0.000 0.645 150 D CB -1.012 39.624 40.800 -0.273 0.000 1.039 150 D HN 0.545 nan 8.370 nan 0.000 0.423 151 V N -1.246 118.281 119.914 -0.645 0.000 3.013 151 V HA 0.179 4.296 4.120 -0.006 0.000 0.238 151 V C 0.494 176.145 176.094 -0.739 0.000 1.161 151 V CA 1.186 62.995 62.300 -0.818 0.000 1.170 151 V CB 0.135 31.352 31.823 -1.010 0.000 0.917 151 V HN 0.330 nan 8.190 nan 0.000 0.478 152 F N -1.765 117.953 119.950 -0.387 0.000 2.685 152 F HA 0.789 5.313 4.527 -0.006 0.000 0.315 152 F C -0.823 175.045 175.800 0.113 0.000 1.126 152 F CA -0.867 57.071 58.000 -0.102 0.000 0.950 152 F CB 1.652 40.669 39.000 0.029 0.000 1.360 152 F HN -0.253 nan 8.300 nan 0.000 0.469 153 T N 0.721 115.593 114.554 0.531 0.000 2.921 153 T HA 0.535 4.882 4.350 -0.006 0.000 0.297 153 T C -0.558 174.367 174.700 0.375 0.000 1.013 153 T CA -0.131 62.193 62.100 0.375 0.000 0.990 153 T CB 1.397 70.459 68.868 0.323 0.000 1.023 153 T HN 1.429 nan 8.240 nan 0.000 0.447 154 V N 2.760 122.853 119.914 0.297 0.000 3.121 154 V HA 0.522 4.638 4.120 -0.006 0.000 0.344 154 V C 1.792 177.969 176.094 0.138 0.000 1.390 154 V CA 0.630 63.043 62.300 0.188 0.000 1.177 154 V CB -0.125 31.834 31.823 0.227 0.000 1.163 154 V HN 0.862 nan 8.190 nan 0.000 0.484 155 G N 1.410 110.336 108.800 0.210 0.000 2.432 155 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.219 155 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.219 155 G C 1.300 176.407 174.900 0.345 0.000 1.135 155 G CA 1.104 46.404 45.100 0.334 0.000 0.767 155 G HN 0.543 nan 8.290 nan 0.000 0.550 156 N N 0.578 119.394 118.700 0.194 0.000 2.036 156 N HA -0.199 4.537 4.740 -0.006 0.000 0.199 156 N C 1.696 177.200 175.510 -0.009 0.000 1.036 156 N CA 1.606 54.675 53.050 0.032 0.000 0.870 156 N CB -0.571 37.763 38.487 -0.255 0.000 1.055 156 N HN 0.571 nan 8.380 nan 0.000 0.436 157 Y N -2.067 118.127 120.300 -0.176 0.000 2.466 157 Y HA 0.015 4.562 4.550 -0.005 0.000 0.272 157 Y C 1.294 177.205 175.900 0.018 0.000 1.169 157 Y CA -0.443 57.490 58.100 -0.279 0.000 1.285 157 Y CB 0.065 38.130 38.460 -0.659 0.000 1.078 157 Y HN 0.173 nan 8.280 nan 0.000 0.523 158 Y N -0.919 119.410 120.300 0.048 0.000 2.262 158 Y HA -0.140 4.406 4.550 -0.006 0.000 0.295 158 Y C 1.329 177.137 175.900 -0.152 0.000 1.121 158 Y CA 1.216 59.273 58.100 -0.071 0.000 1.144 158 Y CB -0.344 37.986 38.460 -0.216 0.000 1.043 158 Y HN 0.037 nan 8.280 nan 0.000 0.528 159 Y N 0.186 120.609 120.300 0.206 0.000 2.490 159 Y HA 0.117 4.664 4.550 -0.006 0.000 0.285 159 Y C 0.606 176.556 175.900 0.084 0.000 1.117 159 Y CA 0.284 58.452 58.100 0.114 0.000 1.262 159 Y CB 0.176 38.641 38.460 0.009 0.000 1.043 159 Y HN 0.038 nan 8.280 nan 0.000 0.553 160 N N -1.505 117.238 118.700 0.071 0.000 3.278 160 N HA 0.281 5.017 4.740 -0.006 0.000 0.307 160 N C -0.151 174.902 175.510 -0.763 0.000 1.551 160 N CA -0.283 52.642 53.050 -0.208 0.000 0.794 160 N CB 0.565 38.970 38.487 -0.136 0.000 1.770 160 N HN 0.083 nan 8.380 nan 0.000 0.612 161 G N -0.216 107.863 108.800 -1.203 0.000 2.716 161 G HA2 0.307 4.263 3.960 -0.006 0.000 0.251 161 G HA3 0.307 4.263 3.960 -0.006 0.000 0.251 161 G C 0.975 175.386 174.900 -0.814 0.000 1.224 161 G CA -0.294 44.062 45.100 -1.241 0.000 0.891 161 G HN 0.202 nan 8.290 nan 0.000 0.561 162 V N 1.409 120.780 119.914 -0.904 0.000 2.326 162 V HA 0.314 4.431 4.120 -0.006 0.000 0.237 162 V C 2.443 178.154 176.094 -0.637 0.000 1.044 162 V CA 2.058 63.638 62.300 -1.199 0.000 1.035 162 V CB -1.620 29.436 31.823 -1.279 0.000 0.675 162 V HN 1.648 nan 8.190 nan 0.000 0.470 163 G N -0.658 107.911 108.800 -0.385 0.000 2.556 163 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.283 163 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.283 163 G C 0.051 174.947 174.900 -0.008 0.000 1.177 163 G CA 0.668 45.669 45.100 -0.166 0.000 0.978 163 G HN 1.120 nan 8.290 nan 0.000 0.554 164 H N -1.820 117.176 119.070 -0.123 0.000 2.592 164 H HA 0.127 4.679 4.556 -0.006 0.000 0.323 164 H C 0.309 175.711 175.328 0.123 0.000 1.117 164 H CA 1.727 57.794 56.048 0.033 0.000 1.120 164 H CB -1.406 28.399 29.762 0.072 0.000 1.561 164 H HN 1.778 nan 8.280 nan 0.000 0.409 165 V N -0.270 119.722 119.914 0.130 0.000 3.120 165 V HA 0.688 4.805 4.120 -0.006 0.000 0.303 165 V C -0.901 175.264 176.094 0.118 0.000 1.238 165 V CA -0.021 62.360 62.300 0.134 0.000 1.008 165 V CB 2.809 34.669 31.823 0.062 0.000 1.064 165 V HN 0.321 nan 8.190 nan 0.000 0.434 166 S N 4.097 119.878 115.700 0.135 0.000 2.667 166 S HA 0.614 5.081 4.470 -0.006 0.000 0.304 166 S C -0.554 174.075 174.600 0.049 0.000 1.135 166 S CA -0.346 57.962 58.200 0.181 0.000 1.125 166 S CB 0.992 64.337 63.200 0.241 0.000 0.996 166 S HN 0.892 nan 8.310 nan 0.000 0.474 167 V N 3.249 123.058 119.914 -0.176 0.000 3.376 167 V HA 0.113 4.229 4.120 -0.006 0.000 0.303 167 V C 0.839 176.728 176.094 -0.340 0.000 1.100 167 V CA -0.002 62.081 62.300 -0.362 0.000 1.126 167 V CB 0.873 32.319 31.823 -0.628 0.000 1.085 167 V HN 0.862 nan 8.190 nan 0.000 0.480 168 D N 1.407 121.657 120.400 -0.251 0.000 2.688 168 D HA 0.080 4.717 4.640 -0.006 0.000 0.228 168 D C 0.796 176.981 176.300 -0.191 0.000 1.116 168 D CA 0.203 54.118 54.000 -0.141 0.000 1.023 168 D CB -0.304 40.450 40.800 -0.076 0.000 1.100 168 D HN 0.528 nan 8.370 nan 0.000 0.487 169 Y N 0.722 120.900 120.300 -0.203 0.000 2.151 169 Y HA -0.193 4.354 4.550 -0.005 0.000 0.284 169 Y C 2.599 178.306 175.900 -0.321 0.000 1.166 169 Y CA 1.407 59.336 58.100 -0.285 0.000 1.163 169 Y CB -0.424 37.766 38.460 -0.451 0.000 0.974 169 Y HN 0.370 nan 8.280 nan 0.000 0.511 170 G N -0.049 108.612 108.800 -0.232 0.000 2.476 170 G HA2 -0.372 3.585 3.960 -0.006 0.000 0.218 170 G HA3 -0.372 3.585 3.960 -0.006 0.000 0.218 170 G C 1.653 176.574 174.900 0.036 0.000 1.164 170 G CA 1.383 46.458 45.100 -0.042 0.000 0.768 170 G HN 0.369 nan 8.290 nan 0.000 0.560 171 K N -0.076 120.324 120.400 0.000 0.000 2.026 171 K HA -0.056 4.260 4.320 -0.006 0.000 0.208 171 K C 2.588 179.178 176.600 -0.016 0.000 1.048 171 K CA 1.493 57.783 56.287 0.005 0.000 0.929 171 K CB -0.287 32.204 32.500 -0.015 0.000 0.713 171 K HN 0.198 nan 8.250 nan 0.000 0.439 172 V N 1.865 121.741 119.914 -0.063 0.000 2.490 172 V HA -0.224 3.893 4.120 -0.006 0.000 0.250 172 V C 2.250 178.272 176.094 -0.121 0.000 1.061 172 V CA 1.395 63.618 62.300 -0.128 0.000 1.064 172 V CB -0.386 31.320 31.823 -0.195 0.000 0.670 172 V HN 0.329 nan 8.190 nan 0.000 0.461 173 L N -0.333 120.861 121.223 -0.050 0.000 2.141 173 L HA -0.132 4.204 4.340 -0.006 0.000 0.209 173 L C 2.697 179.609 176.870 0.070 0.000 1.094 173 L CA 1.647 56.455 54.840 -0.053 0.000 0.763 173 L CB -0.491 41.507 42.059 -0.103 0.000 0.908 173 L HN 0.291 nan 8.230 nan 0.000 0.437 174 R N 0.263 120.843 120.500 0.133 0.000 2.080 174 R HA -0.080 4.257 4.340 -0.006 0.000 0.222 174 R C 2.026 178.375 176.300 0.081 0.000 1.107 174 R CA 1.506 57.704 56.100 0.163 0.000 0.980 174 R CB 0.172 30.555 30.300 0.138 0.000 0.879 174 R HN 0.332 nan 8.270 nan 0.000 0.439 175 V N -2.378 117.557 119.914 0.034 0.000 3.644 175 V HA 0.414 4.530 4.120 -0.006 0.000 0.267 175 V C 0.777 176.866 176.094 -0.008 0.000 1.277 175 V CA 0.356 62.667 62.300 0.019 0.000 1.096 175 V CB -0.192 31.642 31.823 0.019 0.000 0.828 175 V HN 0.503 nan 8.190 nan 0.000 0.446 176 G N 0.293 109.049 108.800 -0.073 0.000 2.888 176 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.441 176 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.441 176 G C -0.081 174.744 174.900 -0.125 0.000 1.461 176 G CA 0.201 45.206 45.100 -0.158 0.000 0.897 176 G HN 0.373 nan 8.290 nan 0.000 0.547 177 F N 0.181 120.170 119.950 0.065 0.000 2.269 177 F HA -0.115 4.408 4.527 -0.007 0.000 0.301 177 F C 2.682 178.508 175.800 0.044 0.000 1.082 177 F CA 1.344 59.383 58.000 0.064 0.000 1.360 177 F CB -0.083 38.961 39.000 0.073 0.000 1.041 177 F HN 0.403 nan 8.300 nan 0.000 0.512 178 N N 0.445 119.261 118.700 0.193 0.000 2.244 178 N HA -0.104 4.632 4.740 -0.006 0.000 0.183 178 N C 2.197 177.759 175.510 0.087 0.000 1.016 178 N CA 1.206 54.329 53.050 0.121 0.000 0.866 178 N CB -0.891 37.649 38.487 0.088 0.000 0.980 178 N HN 0.346 nan 8.380 nan 0.000 0.430 179 G N 1.786 110.628 108.800 0.071 0.000 2.418 179 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.217 179 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.217 179 G C 1.479 176.410 174.900 0.052 0.000 1.158 179 G CA 0.317 45.446 45.100 0.049 0.000 0.771 179 G HN 0.157 nan 8.290 nan 0.000 0.545 180 I N 1.173 121.785 120.570 0.071 0.000 2.179 180 I HA -0.087 4.079 4.170 -0.006 0.000 0.242 180 I C 2.820 178.972 176.117 0.057 0.000 1.088 180 I CA 0.755 62.094 61.300 0.066 0.000 1.357 180 I CB -1.102 36.961 38.000 0.105 0.000 1.051 180 I HN 0.185 nan 8.210 nan 0.000 0.409 181 I N 1.110 121.725 120.570 0.075 0.000 2.208 181 I HA -0.322 3.844 4.170 -0.006 0.000 0.245 181 I C 2.215 178.354 176.117 0.037 0.000 1.097 181 I CA 1.327 62.656 61.300 0.049 0.000 1.363 181 I CB -0.495 37.540 38.000 0.058 0.000 1.051 181 I HN 0.288 nan 8.210 nan 0.000 0.413 182 N N 0.516 119.241 118.700 0.042 0.000 2.244 182 N HA -0.204 4.533 4.740 -0.006 0.000 0.183 182 N C 1.755 177.285 175.510 0.033 0.000 1.016 182 N CA 1.086 54.157 53.050 0.035 0.000 0.866 182 N CB -0.259 38.249 38.487 0.035 0.000 0.980 182 N HN 0.463 nan 8.380 nan 0.000 0.430 183 E N 0.699 120.919 120.200 0.034 0.000 2.106 183 E HA -0.060 4.286 4.350 -0.006 0.000 0.192 183 E C 1.755 178.376 176.600 0.035 0.000 0.984 183 E CA 0.910 57.329 56.400 0.033 0.000 0.806 183 E CB 0.053 29.771 29.700 0.031 0.000 0.750 183 E HN 0.318 nan 8.360 nan 0.000 0.458 184 A N 1.082 123.919 122.820 0.028 0.000 1.929 184 A HA -0.147 4.170 4.320 -0.006 0.000 0.216 184 A C 1.985 179.589 177.584 0.033 0.000 1.176 184 A CA 1.298 53.349 52.037 0.022 0.000 0.628 184 A CB -0.231 18.759 19.000 -0.016 0.000 0.816 184 A HN 0.099 nan 8.150 nan 0.000 0.444 185 K N -0.345 120.073 120.400 0.030 0.000 2.097 185 K HA -0.131 4.185 4.320 -0.006 0.000 0.205 185 K C 1.940 178.567 176.600 0.046 0.000 1.050 185 K CA 1.503 57.812 56.287 0.037 0.000 0.938 185 K CB -0.136 32.382 32.500 0.029 0.000 0.718 185 K HN 0.597 nan 8.250 nan 0.000 0.442 186 E N 0.415 120.640 120.200 0.041 0.000 2.106 186 E HA -0.173 4.173 4.350 -0.006 0.000 0.192 186 E C 2.199 178.830 176.600 0.051 0.000 0.984 186 E CA 0.806 57.229 56.400 0.039 0.000 0.806 186 E CB 0.177 29.896 29.700 0.033 0.000 0.750 186 E HN 0.196 nan 8.360 nan 0.000 0.458 187 Q N 0.257 120.096 119.800 0.064 0.000 2.079 187 Q HA -0.141 4.196 4.340 -0.006 0.000 0.200 187 Q C 2.262 178.340 176.000 0.130 0.000 0.974 187 Q CA 0.766 56.621 55.803 0.087 0.000 0.840 187 Q CB -0.266 28.529 28.738 0.095 0.000 0.898 187 Q HN 0.228 nan 8.270 nan 0.000 0.430 188 L N 1.414 122.719 121.223 0.138 0.000 2.127 188 L HA -0.169 4.168 4.340 -0.006 0.000 0.211 188 L C 1.997 178.968 176.870 0.167 0.000 1.089 188 L CA 1.726 56.696 54.840 0.217 0.000 0.757 188 L CB -0.304 41.848 42.059 0.155 0.000 0.899 188 L HN 0.099 nan 8.230 nan 0.000 0.434 189 E N -0.794 119.454 120.200 0.080 0.000 2.158 189 E HA -0.095 4.252 4.350 -0.006 0.000 0.191 189 E C 2.105 178.698 176.600 -0.012 0.000 0.982 189 E CA 0.433 56.847 56.400 0.023 0.000 0.823 189 E CB -0.008 29.703 29.700 0.019 0.000 0.766 189 E HN 0.384 nan 8.360 nan 0.000 0.468 190 K N 1.165 121.574 120.400 0.014 0.000 1.967 190 K HA -0.037 4.279 4.320 -0.006 0.000 0.212 190 K C 1.676 178.256 176.600 -0.033 0.000 1.044 190 K CA 0.830 57.116 56.287 -0.002 0.000 0.942 190 K CB -0.716 31.798 32.500 0.023 0.000 0.726 190 K HN 0.057 nan 8.250 nan 0.000 0.440 191 N N 1.482 120.193 118.700 0.018 0.000 2.443 191 N HA -0.136 4.600 4.740 -0.006 0.000 0.184 191 N C 0.701 175.997 175.510 -0.357 0.000 1.037 191 N CA 0.265 53.317 53.050 0.004 0.000 0.896 191 N CB -0.382 38.252 38.487 0.245 0.000 0.959 191 N HN 0.197 nan 8.380 nan 0.000 0.442 192 R N 1.741 121.911 120.500 -0.550 0.000 2.501 192 R HA 0.003 4.339 4.340 -0.006 0.000 0.319 192 R C -0.181 175.686 176.300 -0.722 0.000 0.913 192 R CA 0.390 55.827 56.100 -1.104 0.000 1.104 192 R CB 0.058 30.060 30.300 -0.496 0.000 0.901 192 R HN 0.202 nan 8.270 nan 0.000 0.407 193 S N 3.327 118.537 115.700 -0.816 0.000 2.672 193 S HA 0.234 4.700 4.470 -0.006 0.000 0.271 193 S C 0.697 175.184 174.600 -0.190 0.000 1.171 193 S CA -0.639 57.358 58.200 -0.338 0.000 0.817 193 S CB 0.487 63.566 63.200 -0.201 0.000 1.150 193 S HN 0.654 nan 8.310 nan 0.000 0.478 194 I N -1.712 118.809 120.570 -0.082 0.000 3.578 194 I HA 0.269 4.436 4.170 -0.006 0.000 0.295 194 I C 0.430 176.561 176.117 0.023 0.000 1.280 194 I CA 0.032 61.322 61.300 -0.016 0.000 1.347 194 I CB -0.319 37.671 38.000 -0.016 0.000 1.051 194 I HN 0.566 nan 8.210 nan 0.000 0.460 195 D N 3.385 123.800 120.400 0.025 0.000 2.450 195 D HA 0.046 4.682 4.640 -0.006 0.000 0.247 195 D C -1.406 174.953 176.300 0.098 0.000 1.162 195 D CA -1.368 52.663 54.000 0.051 0.000 0.879 195 D CB 1.645 42.473 40.800 0.047 0.000 1.163 195 D HN 0.021 nan 8.370 nan 0.000 0.472 196 P HA -0.129 nan 4.420 nan 0.000 0.217 196 P C 0.800 178.147 177.300 0.078 0.000 1.148 196 P CA 0.768 63.909 63.100 0.070 0.000 0.828 196 P CB 0.293 32.016 31.700 0.039 0.000 0.783 197 D N -1.617 118.829 120.400 0.076 0.000 2.221 197 D HA -0.177 4.460 4.640 -0.006 0.000 0.204 197 D C 1.589 177.947 176.300 0.096 0.000 0.982 197 D CA 0.891 54.930 54.000 0.065 0.000 0.857 197 D CB -0.589 40.244 40.800 0.055 0.000 0.934 197 D HN 0.229 nan 8.370 nan 0.000 0.475 198 F N 1.218 121.171 119.950 0.005 0.000 2.293 198 F HA -0.098 4.429 4.527 0.000 0.000 0.300 198 F C 2.087 177.898 175.800 0.019 0.000 1.086 198 F CA 0.605 58.612 58.000 0.013 0.000 1.375 198 F CB -0.032 38.974 39.000 0.010 0.000 1.045 198 F HN -0.144 nan 8.300 nan 0.000 0.516 199 I N 0.660 121.194 120.570 -0.061 0.000 2.118 199 I HA -0.372 3.794 4.170 -0.006 0.000 0.241 199 I C 2.276 178.279 176.117 -0.191 0.000 1.070 199 I CA 1.761 62.980 61.300 -0.134 0.000 1.327 199 I CB -0.540 37.448 38.000 -0.020 0.000 1.034 199 I HN 0.087 nan 8.210 nan 0.000 0.405 200 K N 0.665 120.995 120.400 -0.117 0.000 2.155 200 K HA -0.114 4.203 4.320 -0.006 0.000 0.203 200 K C 2.094 178.638 176.600 -0.093 0.000 1.052 200 K CA 0.964 57.201 56.287 -0.083 0.000 0.948 200 K CB -0.055 32.418 32.500 -0.045 0.000 0.728 200 K HN 0.320 nan 8.250 nan 0.000 0.448 201 K N 1.048 121.356 120.400 -0.154 0.000 2.097 201 K HA -0.172 4.145 4.320 -0.006 0.000 0.205 201 K C 2.120 178.611 176.600 -0.181 0.000 1.050 201 K CA 1.094 57.319 56.287 -0.104 0.000 0.938 201 K CB 0.010 32.464 32.500 -0.077 0.000 0.718 201 K HN 0.225 nan 8.250 nan 0.000 0.442 202 E N 1.282 121.159 120.200 -0.540 0.000 2.077 202 E HA -0.203 4.144 4.350 -0.006 0.000 0.193 202 E C 1.674 178.152 176.600 -0.204 0.000 0.989 202 E CA 1.131 57.228 56.400 -0.504 0.000 0.800 202 E CB 0.265 29.516 29.700 -0.749 0.000 0.746 202 E HN 0.038 nan 8.360 nan 0.000 0.452 203 K N 0.342 120.652 120.400 -0.150 0.000 2.103 203 K HA -0.170 4.147 4.320 -0.006 0.000 0.207 203 K C 1.971 178.558 176.600 -0.022 0.000 1.048 203 K CA 0.987 57.232 56.287 -0.069 0.000 0.930 203 K CB -0.788 31.687 32.500 -0.042 0.000 0.716 203 K HN 0.226 nan 8.250 nan 0.000 0.444 204 F N 1.845 121.736 119.950 -0.099 0.000 2.075 204 F HA -0.127 4.395 4.527 -0.008 0.000 0.297 204 F C 1.996 177.768 175.800 -0.047 0.000 1.113 204 F CA 1.210 59.174 58.000 -0.061 0.000 1.218 204 F CB -0.422 38.543 39.000 -0.059 0.000 0.984 204 F HN -0.133 nan 8.300 nan 0.000 0.472 205 L N 0.254 121.363 121.223 -0.190 0.000 2.083 205 L HA -0.266 4.070 4.340 -0.006 0.000 0.209 205 L C 2.108 178.846 176.870 -0.220 0.000 1.083 205 L CA 1.961 56.657 54.840 -0.240 0.000 0.752 205 L CB -0.988 41.049 42.059 -0.037 0.000 0.899 205 L HN 0.251 nan 8.230 nan 0.000 0.433 206 N N -0.892 117.716 118.700 -0.154 0.000 2.188 206 N HA -0.146 4.591 4.740 -0.006 0.000 0.184 206 N C 1.910 177.336 175.510 -0.140 0.000 1.018 206 N CA 1.139 54.120 53.050 -0.114 0.000 0.858 206 N CB 0.028 38.465 38.487 -0.082 0.000 0.989 206 N HN 0.175 nan 8.380 nan 0.000 0.426 207 S N 0.137 115.724 115.700 -0.190 0.000 2.402 207 S HA -0.057 4.409 4.470 -0.006 0.000 0.229 207 S C 2.120 176.595 174.600 -0.208 0.000 1.021 207 S CA 0.553 58.648 58.200 -0.175 0.000 0.974 207 S CB -0.060 63.044 63.200 -0.159 0.000 0.800 207 S HN 0.113 nan 8.310 nan 0.000 0.484 208 V N 2.461 122.170 119.914 -0.342 0.000 2.307 208 V HA -0.141 3.975 4.120 -0.006 0.000 0.245 208 V C 2.197 178.221 176.094 -0.117 0.000 1.045 208 V CA 1.205 63.343 62.300 -0.270 0.000 1.024 208 V CB -0.589 31.005 31.823 -0.382 0.000 0.651 208 V HN 0.423 nan 8.190 nan 0.000 0.449 209 I N -0.026 120.478 120.570 -0.111 0.000 2.127 209 I HA -0.264 3.902 4.170 -0.006 0.000 0.241 209 I C 2.420 178.507 176.117 -0.050 0.000 1.075 209 I CA 2.071 63.338 61.300 -0.056 0.000 1.334 209 I CB -1.019 36.952 38.000 -0.049 0.000 1.040 209 I HN 0.261 nan 8.210 nan 0.000 0.405 210 I N 0.565 121.097 120.570 -0.064 0.000 2.208 210 I HA -0.306 3.861 4.170 -0.006 0.000 0.245 210 I C 2.658 178.733 176.117 -0.070 0.000 1.097 210 I CA 1.354 62.617 61.300 -0.062 0.000 1.363 210 I CB -0.364 37.599 38.000 -0.062 0.000 1.051 210 I HN 0.176 nan 8.210 nan 0.000 0.413 211 S N -0.005 115.660 115.700 -0.059 0.000 2.356 211 S HA -0.186 4.281 4.470 -0.006 0.000 0.223 211 S C 2.115 176.653 174.600 -0.102 0.000 1.032 211 S CA 1.487 59.651 58.200 -0.061 0.000 1.005 211 S CB -0.437 62.798 63.200 0.058 0.000 0.867 211 S HN 0.493 nan 8.310 nan 0.000 0.449 212 C N 1.386 120.678 119.300 -0.014 0.000 2.432 212 C HA 0.021 4.477 4.460 -0.006 0.000 0.280 212 C C 2.613 177.508 174.990 -0.157 0.000 1.353 212 C CA 0.316 59.301 59.018 -0.055 0.000 1.766 212 C CB -1.161 26.640 27.740 0.102 0.000 1.924 212 C HN 0.619 nan 8.230 nan 0.000 0.509 213 E N 0.795 120.936 120.200 -0.098 0.000 2.072 213 E HA -0.105 4.242 4.350 -0.006 0.000 0.190 213 E C 2.316 178.836 176.600 -0.134 0.000 0.982 213 E CA 1.136 57.484 56.400 -0.086 0.000 0.803 213 E CB -0.141 29.527 29.700 -0.053 0.000 0.755 213 E HN 0.625 nan 8.360 nan 0.000 0.453 214 A N 0.997 123.719 122.820 -0.163 0.000 1.933 214 A HA -0.114 4.202 4.320 -0.006 0.000 0.218 214 A C 2.332 179.762 177.584 -0.257 0.000 1.175 214 A CA 1.620 53.550 52.037 -0.178 0.000 0.628 214 A CB -0.641 18.248 19.000 -0.185 0.000 0.814 214 A HN 0.336 nan 8.150 nan 0.000 0.444 215 A N 0.054 122.612 122.820 -0.437 0.000 1.933 215 A HA -0.090 4.226 4.320 -0.006 0.000 0.218 215 A C 2.100 179.408 177.584 -0.459 0.000 1.175 215 A CA 1.503 53.156 52.037 -0.640 0.000 0.628 215 A CB -0.596 17.683 19.000 -1.201 0.000 0.814 215 A HN 0.512 nan 8.150 nan 0.000 0.444 216 I N -0.033 120.330 120.570 -0.345 0.000 2.226 216 I HA -0.230 3.937 4.170 -0.006 0.000 0.245 216 I C 2.880 178.938 176.117 -0.098 0.000 1.100 216 I CA 1.893 63.111 61.300 -0.138 0.000 1.374 216 I CB -0.586 37.391 38.000 -0.038 0.000 1.057 216 I HN 0.558 nan 8.210 nan 0.000 0.413 217 T N -1.265 113.236 114.554 -0.089 0.000 2.951 217 T HA -0.245 4.101 4.350 -0.006 0.000 0.268 217 T C 1.929 176.600 174.700 -0.048 0.000 1.073 217 T CA 0.898 62.963 62.100 -0.058 0.000 1.134 217 T CB -0.525 68.316 68.868 -0.045 0.000 0.884 217 T HN 0.391 nan 8.240 nan 0.000 0.479 218 Y N 1.988 122.176 120.300 -0.188 0.000 2.145 218 Y HA -0.021 4.526 4.550 -0.006 0.000 0.286 218 Y C 2.377 178.190 175.900 -0.145 0.000 1.145 218 Y CA 1.231 59.238 58.100 -0.155 0.000 1.148 218 Y CB -0.616 37.710 38.460 -0.224 0.000 0.981 218 Y HN 0.108 nan 8.280 nan 0.000 0.507 219 V N 0.656 120.365 119.914 -0.341 0.000 2.407 219 V HA -0.341 3.776 4.120 -0.006 0.000 0.248 219 V C 1.928 177.895 176.094 -0.211 0.000 1.055 219 V CA 2.303 64.252 62.300 -0.585 0.000 1.049 219 V CB -0.863 30.651 31.823 -0.516 0.000 0.662 219 V HN 0.458 nan 8.190 nan 0.000 0.455 220 N N -0.339 118.287 118.700 -0.122 0.000 2.188 220 N HA -0.132 4.605 4.740 -0.006 0.000 0.184 220 N C 2.031 177.506 175.510 -0.059 0.000 1.018 220 N CA 0.828 53.846 53.050 -0.054 0.000 0.858 220 N CB -0.113 38.350 38.487 -0.041 0.000 0.989 220 N HN 0.436 nan 8.380 nan 0.000 0.426 221 R N -0.272 120.160 120.500 -0.112 0.000 2.105 221 R HA -0.148 4.188 4.340 -0.006 0.000 0.239 221 R C 1.442 177.626 176.300 -0.193 0.000 1.135 221 R CA 1.213 57.215 56.100 -0.163 0.000 0.967 221 R CB -0.336 29.827 30.300 -0.229 0.000 0.861 221 R HN 0.390 nan 8.270 nan 0.000 0.442 222 Y N 0.320 120.517 120.300 -0.171 0.000 2.314 222 Y HA -0.109 4.437 4.550 -0.006 0.000 0.293 222 Y C 2.479 178.386 175.900 0.011 0.000 1.129 222 Y CA 1.078 59.149 58.100 -0.047 0.000 1.201 222 Y CB -0.226 38.280 38.460 0.078 0.000 0.999 222 Y HN 0.112 nan 8.280 nan 0.000 0.541 223 A N 0.150 123.047 122.820 0.128 0.000 1.902 223 A HA -0.237 4.080 4.320 -0.006 0.000 0.217 223 A C 2.219 179.828 177.584 0.041 0.000 1.181 223 A CA 1.956 54.046 52.037 0.090 0.000 0.623 223 A CB -0.583 18.452 19.000 0.058 0.000 0.818 223 A HN 0.409 nan 8.150 nan 0.000 0.443 224 K N -0.751 119.650 120.400 0.001 0.000 2.057 224 K HA -0.149 4.168 4.320 -0.006 0.000 0.206 224 K C 2.096 178.682 176.600 -0.023 0.000 1.050 224 K CA 1.321 57.598 56.287 -0.017 0.000 0.935 224 K CB -0.105 32.372 32.500 -0.039 0.000 0.715 224 K HN 0.147 nan 8.250 nan 0.000 0.439 225 K N 0.754 121.124 120.400 -0.051 0.000 2.097 225 K HA -0.084 4.232 4.320 -0.006 0.000 0.206 225 K C 1.978 178.578 176.600 0.000 0.000 1.049 225 K CA 1.331 57.583 56.287 -0.058 0.000 0.933 225 K CB -0.384 32.029 32.500 -0.146 0.000 0.717 225 K HN 0.274 nan 8.250 nan 0.000 0.442 226 A N 1.486 124.331 122.820 0.043 0.000 1.873 226 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 226 A C 2.189 179.799 177.584 0.043 0.000 1.193 226 A CA 1.990 54.068 52.037 0.068 0.000 0.629 226 A CB -0.424 18.633 19.000 0.096 0.000 0.826 226 A HN 0.302 nan 8.150 nan 0.000 0.447 227 K N -0.966 119.453 120.400 0.031 0.000 2.002 227 K HA -0.203 4.114 4.320 -0.006 0.000 0.209 227 K C 2.152 178.761 176.600 0.014 0.000 1.048 227 K CA 1.614 57.915 56.287 0.022 0.000 0.930 227 K CB -0.217 32.292 32.500 0.016 0.000 0.714 227 K HN 0.660 nan 8.250 nan 0.000 0.438 228 E N 0.569 120.772 120.200 0.005 0.000 2.187 228 E HA -0.233 4.113 4.350 -0.006 0.000 0.199 228 E C 1.742 178.345 176.600 0.005 0.000 1.004 228 E CA 1.307 57.707 56.400 -0.001 0.000 0.813 228 E CB 0.123 29.814 29.700 -0.014 0.000 0.736 228 E HN 0.171 nan 8.360 nan 0.000 0.468 229 I N 0.355 120.933 120.570 0.013 0.000 2.339 229 I HA -0.079 4.088 4.170 -0.006 0.000 0.245 229 I C 2.509 178.640 176.117 0.023 0.000 1.096 229 I CA 1.091 62.403 61.300 0.019 0.000 1.408 229 I CB -1.592 36.427 38.000 0.030 0.000 1.092 229 I HN 0.170 nan 8.210 nan 0.000 0.423 230 A N 0.899 123.735 122.820 0.027 0.000 1.917 230 A HA -0.231 4.085 4.320 -0.006 0.000 0.219 230 A C 1.755 179.351 177.584 0.020 0.000 1.182 230 A CA 2.017 54.071 52.037 0.027 0.000 0.633 230 A CB -0.719 18.299 19.000 0.030 0.000 0.819 230 A HN 0.368 nan 8.150 nan 0.000 0.448 231 D N -0.974 119.435 120.400 0.016 0.000 2.392 231 D HA -0.042 4.595 4.640 -0.006 0.000 0.228 231 D C 0.743 177.050 176.300 0.011 0.000 1.003 231 D CA 0.904 54.911 54.000 0.012 0.000 0.917 231 D CB -0.197 40.608 40.800 0.008 0.000 0.890 231 D HN 0.545 nan 8.370 nan 0.000 0.532 232 N N -0.285 118.423 118.700 0.013 0.000 2.377 232 N HA -0.010 4.727 4.740 -0.006 0.000 0.259 232 N C -1.206 174.312 175.510 0.014 0.000 1.332 232 N CA -0.132 52.925 53.050 0.011 0.000 0.877 232 N CB 0.664 39.157 38.487 0.009 0.000 1.299 232 N HN -0.079 nan 8.380 nan 0.000 0.501 233 T N -3.206 111.358 114.554 0.016 0.000 2.841 233 T HA 0.503 4.849 4.350 -0.006 0.000 0.283 233 T C 0.761 175.471 174.700 0.016 0.000 1.000 233 T CA -0.528 61.583 62.100 0.018 0.000 0.977 233 T CB 1.744 70.626 68.868 0.024 0.000 0.979 233 T HN -0.099 nan 8.240 nan 0.000 0.446 234 S N 1.864 117.573 115.700 0.015 0.000 2.326 234 S HA -0.019 4.448 4.470 -0.006 0.000 0.211 234 S C 0.813 175.422 174.600 0.013 0.000 1.031 234 S CA 0.825 59.032 58.200 0.013 0.000 0.985 234 S CB -0.489 62.718 63.200 0.011 0.000 0.961 234 S HN 1.001 nan 8.310 nan 0.000 0.436 235 D N 2.183 122.591 120.400 0.014 0.000 2.520 235 D HA 0.074 4.711 4.640 -0.006 0.000 0.243 235 D C 0.838 177.148 176.300 0.016 0.000 1.160 235 D CA 0.471 54.479 54.000 0.014 0.000 0.877 235 D CB 1.112 41.921 40.800 0.014 0.000 1.150 235 D HN 0.243 nan 8.370 nan 0.000 0.494 236 A N 3.577 126.405 122.820 0.014 0.000 2.131 236 A HA -0.244 4.072 4.320 -0.006 0.000 0.220 236 A C 2.130 179.724 177.584 0.017 0.000 1.158 236 A CA 1.588 53.634 52.037 0.014 0.000 0.665 236 A CB -0.527 18.480 19.000 0.011 0.000 0.795 236 A HN 0.733 nan 8.150 nan 0.000 0.460 237 K N -0.686 119.724 120.400 0.017 0.000 2.007 237 K HA -0.163 4.154 4.320 -0.006 0.000 0.206 237 K C 2.301 178.919 176.600 0.030 0.000 1.047 237 K CA 1.443 57.742 56.287 0.019 0.000 0.937 237 K CB -0.140 32.370 32.500 0.016 0.000 0.718 237 K HN 0.280 nan 8.250 nan 0.000 0.438 238 R N 1.634 122.154 120.500 0.033 0.000 2.090 238 R HA -0.064 4.272 4.340 -0.006 0.000 0.228 238 R C 2.020 178.347 176.300 0.045 0.000 1.110 238 R CA 1.690 57.816 56.100 0.043 0.000 0.973 238 R CB -0.282 30.042 30.300 0.039 0.000 0.869 238 R HN 0.177 nan 8.270 nan 0.000 0.440 239 K N -0.347 120.074 120.400 0.035 0.000 2.063 239 K HA -0.106 4.210 4.320 -0.006 0.000 0.208 239 K C 1.793 178.415 176.600 0.037 0.000 1.048 239 K CA 1.587 57.894 56.287 0.033 0.000 0.928 239 K CB -0.269 32.245 32.500 0.025 0.000 0.713 239 K HN 0.209 nan 8.250 nan 0.000 0.442 240 A N 1.387 124.227 122.820 0.034 0.000 1.933 240 A HA -0.176 4.140 4.320 -0.006 0.000 0.218 240 A C 1.823 179.439 177.584 0.053 0.000 1.175 240 A CA 1.665 53.723 52.037 0.035 0.000 0.628 240 A CB -0.424 18.591 19.000 0.025 0.000 0.814 240 A HN 0.526 nan 8.150 nan 0.000 0.444 241 E N -0.112 120.129 120.200 0.068 0.000 2.072 241 E HA -0.124 4.223 4.350 -0.006 0.000 0.191 241 E C 1.862 178.526 176.600 0.106 0.000 0.985 241 E CA 1.118 57.583 56.400 0.108 0.000 0.801 241 E CB -0.303 29.471 29.700 0.123 0.000 0.750 241 E HN 0.619 nan 8.360 nan 0.000 0.452 242 L N 1.291 122.564 121.223 0.083 0.000 2.201 242 L HA -0.133 4.204 4.340 -0.006 0.000 0.212 242 L C 1.967 178.874 176.870 0.062 0.000 1.105 242 L CA 0.489 55.375 54.840 0.078 0.000 0.775 242 L CB -0.300 41.798 42.059 0.066 0.000 0.913 242 L HN 0.130 nan 8.230 nan 0.000 0.440 243 N N -0.291 118.439 118.700 0.050 0.000 2.300 243 N HA -0.157 4.580 4.740 -0.006 0.000 0.179 243 N C 1.814 177.342 175.510 0.031 0.000 1.016 243 N CA 0.781 53.853 53.050 0.037 0.000 0.876 243 N CB 0.114 38.620 38.487 0.030 0.000 0.979 243 N HN 0.247 nan 8.380 nan 0.000 0.432 244 E N 1.234 121.456 120.200 0.036 0.000 2.107 244 E HA 0.081 4.428 4.350 -0.006 0.000 0.191 244 E C 1.931 178.503 176.600 -0.045 0.000 0.982 244 E CA 0.549 56.954 56.400 0.008 0.000 0.809 244 E CB -0.177 29.554 29.700 0.053 0.000 0.756 244 E HN 0.296 nan 8.360 nan 0.000 0.459 245 I N 0.215 120.789 120.570 0.007 0.000 2.286 245 I HA -0.247 3.919 4.170 -0.006 0.000 0.248 245 I C 2.265 178.403 176.117 0.036 0.000 1.115 245 I CA 0.973 62.279 61.300 0.010 0.000 1.392 245 I CB -0.366 37.695 38.000 0.100 0.000 1.065 245 I HN 0.157 nan 8.210 nan 0.000 0.418 246 A N 0.928 123.776 122.820 0.047 0.000 1.902 246 A HA -0.206 4.111 4.320 -0.006 0.000 0.217 246 A C 2.330 179.937 177.584 0.037 0.000 1.181 246 A CA 1.505 53.574 52.037 0.054 0.000 0.623 246 A CB -0.383 18.643 19.000 0.044 0.000 0.818 246 A HN 0.297 nan 8.150 nan 0.000 0.443 247 K N -0.383 120.025 120.400 0.013 0.000 2.002 247 K HA -0.088 4.228 4.320 -0.006 0.000 0.209 247 K C 1.869 178.472 176.600 0.005 0.000 1.048 247 K CA 1.655 57.946 56.287 0.008 0.000 0.930 247 K CB -0.445 32.053 32.500 -0.004 0.000 0.714 247 K HN 0.517 nan 8.250 nan 0.000 0.438 248 I N 1.012 121.559 120.570 -0.038 0.000 2.151 248 I HA -0.383 3.783 4.170 -0.006 0.000 0.243 248 I C 2.482 178.633 176.117 0.057 0.000 1.080 248 I CA 1.113 62.385 61.300 -0.047 0.000 1.339 248 I CB -0.449 37.417 38.000 -0.223 0.000 1.039 248 I HN 0.280 nan 8.210 nan 0.000 0.409 249 C N 0.060 119.425 119.300 0.108 0.000 2.419 249 C HA -0.111 4.346 4.460 -0.006 0.000 0.281 249 C C 3.151 178.212 174.990 0.118 0.000 1.336 249 C CA 1.029 60.169 59.018 0.202 0.000 1.770 249 C CB -1.036 26.855 27.740 0.252 0.000 1.929 249 C HN 0.500 nan 8.230 nan 0.000 0.509 250 S N 0.534 116.280 115.700 0.077 0.000 2.357 250 S HA -0.124 4.343 4.470 -0.006 0.000 0.221 250 S C 1.927 176.562 174.600 0.059 0.000 1.031 250 S CA 1.126 59.359 58.200 0.055 0.000 0.982 250 S CB -0.139 63.086 63.200 0.040 0.000 0.853 250 S HN 0.661 nan 8.310 nan 0.000 0.458 251 K N 0.791 121.227 120.400 0.059 0.000 1.984 251 K HA 0.024 4.340 4.320 -0.006 0.000 0.209 251 K C 1.885 178.531 176.600 0.077 0.000 1.046 251 K CA 1.112 57.435 56.287 0.060 0.000 0.934 251 K CB -0.568 31.965 32.500 0.054 0.000 0.717 251 K HN 0.098 nan 8.250 nan 0.000 0.438 252 V N 1.764 121.735 119.914 0.096 0.000 3.186 252 V HA -0.201 3.915 4.120 -0.006 0.000 0.270 252 V C 2.303 178.485 176.094 0.146 0.000 1.149 252 V CA 1.266 63.638 62.300 0.120 0.000 1.160 252 V CB -0.357 31.570 31.823 0.173 0.000 0.758 252 V HN 0.380 nan 8.190 nan 0.000 0.516 253 S N 0.425 116.197 115.700 0.119 0.000 2.380 253 S HA -0.177 4.289 4.470 -0.006 0.000 0.229 253 S C 1.767 176.478 174.600 0.184 0.000 1.043 253 S CA 2.182 60.445 58.200 0.105 0.000 1.038 253 S CB -0.118 63.117 63.200 0.059 0.000 0.872 253 S HN 0.712 nan 8.310 nan 0.000 0.456 254 G N -0.704 108.191 108.800 0.158 0.000 2.801 254 G HA2 0.299 4.256 3.960 -0.006 0.000 0.191 254 G HA3 0.299 4.256 3.960 -0.006 0.000 0.191 254 G C 0.065 175.036 174.900 0.119 0.000 1.223 254 G CA -0.323 44.891 45.100 0.190 0.000 0.904 254 G HN 0.453 nan 8.290 nan 0.000 0.789 255 E N 0.128 120.375 120.200 0.079 0.000 2.292 255 E HA 0.517 4.864 4.350 -0.006 0.000 0.258 255 E C 0.416 177.030 176.600 0.023 0.000 1.115 255 E CA -0.633 55.797 56.400 0.051 0.000 0.929 255 E CB 1.410 31.143 29.700 0.056 0.000 1.161 255 E HN 0.129 nan 8.360 nan 0.000 0.453 256 G N -0.241 108.576 108.800 0.028 0.000 2.572 256 G HA2 0.422 4.379 3.960 -0.006 0.000 0.261 256 G HA3 0.422 4.379 3.960 -0.006 0.000 0.261 256 G C -0.494 174.442 174.900 0.060 0.000 1.197 256 G CA -0.275 44.842 45.100 0.027 0.000 0.870 256 G HN 0.506 nan 8.290 nan 0.000 0.548 257 A N -0.022 122.824 122.820 0.043 0.000 2.386 257 A HA 0.574 4.890 4.320 -0.006 0.000 0.248 257 A C 0.712 178.433 177.584 0.230 0.000 1.082 257 A CA -0.180 51.891 52.037 0.056 0.000 0.789 257 A CB 0.533 19.433 19.000 -0.167 0.000 1.025 257 A HN 0.657 nan 8.150 nan 0.000 0.490 258 K N 0.196 120.723 120.400 0.211 0.000 2.665 258 K HA 0.219 4.536 4.320 -0.006 0.000 0.194 258 K C -0.633 176.102 176.600 0.224 0.000 1.135 258 K CA 0.470 56.893 56.287 0.226 0.000 1.089 258 K CB 0.575 33.158 32.500 0.139 0.000 0.817 258 K HN 0.827 nan 8.250 nan 0.000 0.506 259 S N -1.536 114.326 115.700 0.271 0.000 2.567 259 S HA 0.276 4.743 4.470 -0.006 0.000 0.270 259 S C 0.078 174.879 174.600 0.335 0.000 1.152 259 S CA -0.863 57.505 58.200 0.280 0.000 0.835 259 S CB 0.551 63.892 63.200 0.235 0.000 1.115 259 S HN 0.028 nan 8.310 nan 0.000 0.459 260 F N 1.380 121.459 119.950 0.214 0.000 2.126 260 F HA -0.035 4.488 4.527 -0.006 0.000 0.299 260 F C 1.995 177.912 175.800 0.195 0.000 1.096 260 F CA 1.942 60.057 58.000 0.193 0.000 1.255 260 F CB -0.456 38.649 39.000 0.175 0.000 0.997 260 F HN 0.827 nan 8.300 nan 0.000 0.479 261 Y N 1.466 121.847 120.300 0.135 0.000 2.145 261 Y HA -0.211 4.335 4.550 -0.006 0.000 0.286 261 Y C 2.378 178.268 175.900 -0.017 0.000 1.145 261 Y CA 2.073 60.196 58.100 0.039 0.000 1.148 261 Y CB -0.936 37.637 38.460 0.189 0.000 0.981 261 Y HN 0.239 nan 8.280 nan 0.000 0.507 262 E N -0.517 119.809 120.200 0.211 0.000 2.118 262 E HA -0.216 4.131 4.350 -0.006 0.000 0.195 262 E C 2.354 178.963 176.600 0.015 0.000 0.992 262 E CA 1.050 57.504 56.400 0.090 0.000 0.804 262 E CB -0.301 29.445 29.700 0.078 0.000 0.741 262 E HN 0.489 nan 8.360 nan 0.000 0.458 263 A N 0.806 123.560 122.820 -0.110 0.000 1.902 263 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 263 A C 2.433 179.922 177.584 -0.159 0.000 1.181 263 A CA 1.241 53.089 52.037 -0.316 0.000 0.623 263 A CB -0.860 17.783 19.000 -0.594 0.000 0.818 263 A HN 0.363 nan 8.150 nan 0.000 0.443 264 C N -1.397 117.782 119.300 -0.201 0.000 2.429 264 C HA -0.084 4.373 4.460 -0.006 0.000 0.277 264 C C 2.871 177.965 174.990 0.173 0.000 1.262 264 C CA 1.466 60.445 59.018 -0.065 0.000 1.733 264 C CB -0.987 26.620 27.740 -0.222 0.000 2.010 264 C HN 0.766 nan 8.230 nan 0.000 0.483 265 Q N 0.535 120.430 119.800 0.157 0.000 2.079 265 Q HA -0.097 4.240 4.340 -0.006 0.000 0.200 265 Q C 1.966 178.049 176.000 0.139 0.000 0.974 265 Q CA 1.387 57.260 55.803 0.116 0.000 0.840 265 Q CB -0.565 28.243 28.738 0.116 0.000 0.898 265 Q HN 0.529 nan 8.270 nan 0.000 0.430 266 L N -0.048 121.299 121.223 0.208 0.000 2.093 266 L HA -0.005 4.332 4.340 -0.006 0.000 0.208 266 L C 1.972 178.996 176.870 0.257 0.000 1.085 266 L CA 1.583 56.580 54.840 0.262 0.000 0.755 266 L CB -1.001 41.122 42.059 0.106 0.000 0.904 266 L HN 0.399 nan 8.230 nan 0.000 0.435 267 F N -0.759 119.266 119.950 0.125 0.000 2.069 267 F HA -0.284 4.239 4.527 -0.006 0.000 0.298 267 F C 2.342 178.311 175.800 0.283 0.000 1.113 267 F CA 2.175 60.286 58.000 0.186 0.000 1.214 267 F CB -0.873 38.222 39.000 0.158 0.000 0.978 267 F HN 0.323 nan 8.300 nan 0.000 0.474 268 W N 0.082 121.347 121.300 -0.057 0.000 2.363 268 W HA -0.270 4.387 4.660 -0.005 0.000 0.296 268 W C 1.792 178.288 176.519 -0.039 0.000 1.212 268 W CA 1.323 58.561 57.345 -0.177 0.000 1.260 268 W CB -0.590 28.796 29.460 -0.123 0.000 1.131 268 W HN 0.100 nan 8.180 nan 0.000 0.530 269 F N 0.771 120.685 119.950 -0.059 0.000 2.186 269 F HA -0.168 4.355 4.527 -0.006 0.000 0.299 269 F C 2.390 178.193 175.800 0.005 0.000 1.090 269 F CA 1.285 59.259 58.000 -0.044 0.000 1.307 269 F CB -1.232 37.879 39.000 0.184 0.000 1.019 269 F HN -0.216 nan 8.300 nan 0.000 0.489 270 I N -1.047 119.698 120.570 0.291 0.000 2.179 270 I HA -0.349 3.818 4.170 -0.006 0.000 0.242 270 I C 2.471 178.663 176.117 0.125 0.000 1.088 270 I CA 1.749 63.240 61.300 0.318 0.000 1.357 270 I CB -0.558 37.586 38.000 0.241 0.000 1.051 270 I HN 0.116 nan 8.210 nan 0.000 0.409 271 H N 0.821 119.767 119.070 -0.207 0.000 2.321 271 H HA -0.115 4.437 4.556 -0.006 0.000 0.300 271 H C 2.190 177.265 175.328 -0.421 0.000 1.087 271 H CA 1.816 57.680 56.048 -0.307 0.000 1.319 271 H CB -0.009 29.404 29.762 -0.582 0.000 1.379 271 H HN 0.305 nan 8.280 nan 0.000 0.501 272 A N 0.601 123.029 122.820 -0.654 0.000 1.858 272 A HA -0.128 4.188 4.320 -0.006 0.000 0.216 272 A C 2.520 179.939 177.584 -0.275 0.000 1.190 272 A CA 1.722 53.410 52.037 -0.581 0.000 0.617 272 A CB -0.858 17.746 19.000 -0.660 0.000 0.827 272 A HN 0.500 nan 8.150 nan 0.000 0.443 273 I N -0.184 120.264 120.570 -0.203 0.000 2.264 273 I HA -0.273 3.894 4.170 -0.006 0.000 0.248 273 I C 2.237 178.288 176.117 -0.111 0.000 1.111 273 I CA 1.227 62.353 61.300 -0.290 0.000 1.382 273 I CB -0.398 37.310 38.000 -0.486 0.000 1.060 273 I HN 0.321 nan 8.210 nan 0.000 0.418 274 I N 0.890 121.500 120.570 0.068 0.000 2.264 274 I HA -0.317 3.850 4.170 -0.006 0.000 0.248 274 I C 1.893 178.003 176.117 -0.012 0.000 1.111 274 I CA 1.441 62.798 61.300 0.095 0.000 1.382 274 I CB -0.506 37.464 38.000 -0.051 0.000 1.060 274 I HN 0.347 nan 8.210 nan 0.000 0.418 275 N N 0.541 119.183 118.700 -0.098 0.000 2.521 275 N HA 0.044 4.780 4.740 -0.006 0.000 0.188 275 N C 1.657 177.236 175.510 0.115 0.000 1.146 275 N CA 0.850 53.880 53.050 -0.034 0.000 0.893 275 N CB 0.451 38.894 38.487 -0.073 0.000 0.975 275 N HN 0.452 nan 8.380 nan 0.000 0.451 276 I N 0.255 120.853 120.570 0.048 0.000 2.927 276 I HA -0.070 4.096 4.170 -0.006 0.000 0.268 276 I C 2.394 178.589 176.117 0.130 0.000 1.153 276 I CA 0.384 61.714 61.300 0.051 0.000 1.459 276 I CB 0.063 37.961 38.000 -0.169 0.000 1.149 276 I HN 0.037 nan 8.210 nan 0.000 0.443 277 E N 0.621 120.882 120.200 0.101 0.000 2.047 277 E HA -0.135 4.212 4.350 -0.006 0.000 0.191 277 E C 0.912 177.713 176.600 0.336 0.000 0.987 277 E CA 0.876 57.371 56.400 0.159 0.000 0.799 277 E CB 0.353 30.151 29.700 0.162 0.000 0.752 277 E HN 0.234 nan 8.360 nan 0.000 0.449 278 S N -0.831 115.058 115.700 0.315 0.000 2.588 278 S HA 0.219 4.686 4.470 -0.006 0.000 0.275 278 S C -0.649 173.850 174.600 -0.168 0.000 1.130 278 S CA -0.657 57.699 58.200 0.260 0.000 0.855 278 S CB 1.252 64.544 63.200 0.154 0.000 1.116 278 S HN 0.388 nan 8.310 nan 0.000 0.472 279 N N 1.371 119.645 118.700 -0.709 0.000 2.273 279 N HA 0.193 4.930 4.740 -0.006 0.000 0.231 279 N C 0.405 175.639 175.510 -0.460 0.000 1.134 279 N CA -0.211 52.323 53.050 -0.861 0.000 0.856 279 N CB -0.048 37.475 38.487 -1.607 0.000 1.068 279 N HN 0.554 nan 8.380 nan 0.000 0.510 280 G N 1.062 109.624 108.800 -0.396 0.000 2.365 280 G HA2 0.129 4.086 3.960 -0.006 0.000 0.249 280 G HA3 0.129 4.086 3.960 -0.006 0.000 0.249 280 G C 0.406 175.160 174.900 -0.244 0.000 1.288 280 G CA -0.301 44.574 45.100 -0.375 0.000 0.887 280 G HN 0.612 nan 8.290 nan 0.000 0.524 281 H N -0.002 118.988 119.070 -0.133 0.000 2.584 281 H HA 0.436 4.988 4.556 -0.006 0.000 0.299 281 H C 0.674 175.861 175.328 -0.236 0.000 1.548 281 H CA -0.167 55.807 56.048 -0.123 0.000 1.544 281 H CB 0.394 30.119 29.762 -0.060 0.000 1.732 281 H HN 0.505 nan 8.280 nan 0.000 0.813 282 S N -0.570 115.140 115.700 0.016 0.000 3.586 282 S HA -0.132 4.335 4.470 -0.006 0.000 0.309 282 S C 0.041 174.591 174.600 -0.083 0.000 1.195 282 S CA 0.335 58.430 58.200 -0.174 0.000 0.895 282 S CB -1.369 61.295 63.200 -0.893 0.000 0.983 282 S HN 0.461 nan 8.310 nan 0.000 0.563 283 I N 2.825 123.404 120.570 0.014 0.000 2.389 283 I HA 0.167 4.334 4.170 -0.006 0.000 0.295 283 I C 0.713 176.980 176.117 0.251 0.000 1.117 283 I CA 0.432 61.774 61.300 0.069 0.000 1.317 283 I CB -0.126 37.832 38.000 -0.070 0.000 1.431 283 I HN 0.135 nan 8.210 nan 0.000 0.521 284 S N 9.244 125.086 115.700 0.238 0.000 2.442 284 S HA 0.330 4.796 4.470 -0.006 0.000 0.297 284 S C -1.555 173.285 174.600 0.399 0.000 1.131 284 S CA -1.060 57.297 58.200 0.261 0.000 1.092 284 S CB 1.634 64.920 63.200 0.144 0.000 0.998 284 S HN 0.369 nan 8.310 nan 0.000 0.478 285 P HA -0.064 nan 4.420 nan 0.000 0.220 285 P C 1.016 178.555 177.300 0.399 0.000 1.148 285 P CA 1.559 64.857 63.100 0.331 0.000 0.803 285 P CB -0.001 31.795 31.700 0.160 0.000 0.782 286 A N -0.384 122.589 122.820 0.255 0.000 5.471 286 A HA -0.307 4.010 4.320 -0.006 0.000 0.292 286 A C 0.515 178.186 177.584 0.145 0.000 2.024 286 A CA 1.304 53.459 52.037 0.196 0.000 0.716 286 A CB -1.885 17.276 19.000 0.268 0.000 1.221 286 A HN 0.213 nan 8.150 nan 0.000 0.364 287 R N -0.093 120.498 120.500 0.151 0.000 4.886 287 R HA 0.257 4.594 4.340 -0.006 0.000 0.181 287 R C 0.924 177.065 176.300 -0.265 0.000 1.989 287 R CA 0.586 56.689 56.100 0.006 0.000 1.623 287 R CB -0.797 29.509 30.300 0.010 0.000 1.383 287 R HN 0.594 nan 8.270 nan 0.000 0.847 288 F N 3.059 122.709 119.950 -0.501 0.000 2.111 288 F HA -0.335 4.189 4.527 -0.006 0.000 0.300 288 F C 2.089 177.450 175.800 -0.732 0.000 1.088 288 F CA 2.406 59.858 58.000 -0.914 0.000 1.243 288 F CB 0.076 38.819 39.000 -0.430 0.000 0.996 288 F HN 0.346 nan 8.300 nan 0.000 0.483 289 D N -0.880 119.403 120.400 -0.194 0.000 2.264 289 D HA -0.182 4.455 4.640 -0.006 0.000 0.208 289 D C 1.644 177.842 176.300 -0.169 0.000 0.966 289 D CA 0.981 54.895 54.000 -0.144 0.000 0.864 289 D CB -0.655 40.118 40.800 -0.043 0.000 0.933 289 D HN 0.365 nan 8.370 nan 0.000 0.499 290 Q N -0.108 119.563 119.800 -0.215 0.000 2.123 290 Q HA -0.066 4.271 4.340 -0.006 0.000 0.196 290 Q C 2.058 178.081 176.000 0.039 0.000 0.958 290 Q CA 0.976 56.739 55.803 -0.068 0.000 0.841 290 Q CB -0.570 28.154 28.738 -0.023 0.000 0.915 290 Q HN 0.687 nan 8.270 nan 0.000 0.455 291 Y N -2.869 117.458 120.300 0.046 0.000 2.482 291 Y HA 0.277 4.823 4.550 -0.005 0.000 0.270 291 Y C 1.660 177.622 175.900 0.104 0.000 1.152 291 Y CA 0.068 58.223 58.100 0.092 0.000 1.292 291 Y CB -0.083 38.444 38.460 0.112 0.000 1.070 291 Y HN -0.131 nan 8.280 nan 0.000 0.528 292 M N -0.946 118.582 119.600 -0.119 0.000 2.534 292 M HA 0.031 4.507 4.480 -0.006 0.000 0.263 292 M C 1.563 178.002 176.300 0.233 0.000 1.152 292 M CA 0.416 55.678 55.300 -0.064 0.000 1.145 292 M CB -1.039 31.103 32.600 -0.764 0.000 1.333 292 M HN 0.461 nan 8.290 nan 0.000 0.477 293 Y N 2.414 122.746 120.300 0.053 0.000 2.165 293 Y HA -0.142 4.405 4.550 -0.006 0.000 0.286 293 Y C -0.864 175.145 175.900 0.181 0.000 1.155 293 Y CA 1.972 60.147 58.100 0.125 0.000 1.164 293 Y CB -1.656 36.828 38.460 0.041 0.000 0.978 293 Y HN 0.147 nan 8.280 nan 0.000 0.513 294 P HA -0.199 nan 4.420 nan 0.000 0.215 294 P C 1.035 178.174 177.300 -0.267 0.000 1.153 294 P CA 2.095 65.066 63.100 -0.215 0.000 0.853 294 P CB -0.302 31.273 31.700 -0.207 0.000 0.788 295 Y N -2.796 117.540 120.300 0.060 0.000 2.293 295 Y HA -0.171 4.375 4.550 -0.006 0.000 0.291 295 Y C 2.550 178.567 175.900 0.195 0.000 1.137 295 Y CA 1.098 59.281 58.100 0.139 0.000 1.202 295 Y CB -1.167 37.408 38.460 0.192 0.000 0.990 295 Y HN -0.005 nan 8.280 nan 0.000 0.537 296 Y N 0.948 121.354 120.300 0.177 0.000 2.184 296 Y HA -0.172 4.374 4.550 -0.006 0.000 0.290 296 Y C 2.347 178.080 175.900 -0.277 0.000 1.129 296 Y CA 1.786 59.776 58.100 -0.183 0.000 1.144 296 Y CB -0.451 37.734 38.460 -0.458 0.000 0.995 296 Y HN 0.146 nan 8.280 nan 0.000 0.513 297 E N -0.073 119.788 120.200 -0.565 0.000 2.110 297 E HA -0.213 4.133 4.350 -0.006 0.000 0.193 297 E C 1.441 177.809 176.600 -0.386 0.000 0.988 297 E CA 1.311 57.343 56.400 -0.614 0.000 0.804 297 E CB -0.122 29.184 29.700 -0.656 0.000 0.745 297 E HN 0.536 nan 8.360 nan 0.000 0.458 298 N N 1.098 119.638 118.700 -0.266 0.000 2.463 298 N HA -0.083 4.653 4.740 -0.006 0.000 0.181 298 N C -0.073 175.373 175.510 -0.108 0.000 1.078 298 N CA 0.407 53.361 53.050 -0.160 0.000 0.902 298 N CB 0.051 38.460 38.487 -0.130 0.000 0.970 298 N HN 0.131 nan 8.380 nan 0.000 0.451 299 D N 1.318 121.647 120.400 -0.118 0.000 2.352 299 D HA 0.074 4.711 4.640 -0.006 0.000 0.245 299 D C 0.457 176.693 176.300 -0.108 0.000 1.224 299 D CA 0.018 53.993 54.000 -0.043 0.000 0.879 299 D CB 0.702 41.531 40.800 0.049 0.000 1.057 299 D HN 0.094 nan 8.370 nan 0.000 0.491 300 K N 2.184 122.550 120.400 -0.058 0.000 2.426 300 K HA 0.095 4.412 4.320 -0.006 0.000 0.193 300 K C 0.570 177.154 176.600 -0.027 0.000 1.028 300 K CA 0.085 56.335 56.287 -0.061 0.000 1.047 300 K CB 0.597 33.071 32.500 -0.043 0.000 0.821 300 K HN 0.222 nan 8.250 nan 0.000 0.513 301 N N 0.983 119.689 118.700 0.010 0.000 2.273 301 N HA 0.143 4.880 4.740 -0.006 0.000 0.231 301 N C -0.516 175.033 175.510 0.066 0.000 1.134 301 N CA 0.140 53.211 53.050 0.034 0.000 0.856 301 N CB 0.892 39.410 38.487 0.053 0.000 1.068 301 N HN 0.191 nan 8.380 nan 0.000 0.510 302 I N 0.747 121.351 120.570 0.057 0.000 2.646 302 I HA 0.259 4.425 4.170 -0.006 0.000 0.299 302 I C -0.226 175.938 176.117 0.079 0.000 1.036 302 I CA -0.572 60.804 61.300 0.126 0.000 1.074 302 I CB 1.977 40.093 38.000 0.193 0.000 1.258 302 I HN -0.063 nan 8.210 nan 0.000 0.430 303 T N 1.028 115.667 114.554 0.141 0.000 2.902 303 T HA 0.294 4.640 4.350 -0.006 0.000 0.283 303 T C 0.514 175.299 174.700 0.142 0.000 1.009 303 T CA -0.679 61.488 62.100 0.111 0.000 1.051 303 T CB 1.484 70.412 68.868 0.101 0.000 0.999 303 T HN 0.516 nan 8.240 nan 0.000 0.474 304 D N 0.546 121.014 120.400 0.115 0.000 2.182 304 D HA -0.099 4.537 4.640 -0.006 0.000 0.201 304 D C 1.784 178.135 176.300 0.085 0.000 0.986 304 D CA 1.126 55.191 54.000 0.108 0.000 0.847 304 D CB -0.013 40.839 40.800 0.085 0.000 0.942 304 D HN 0.715 nan 8.370 nan 0.000 0.467 305 K N -0.457 120.007 120.400 0.107 0.000 2.057 305 K HA -0.147 4.169 4.320 -0.006 0.000 0.206 305 K C 2.028 178.727 176.600 0.165 0.000 1.050 305 K CA 0.701 57.057 56.287 0.115 0.000 0.935 305 K CB -0.182 32.382 32.500 0.105 0.000 0.715 305 K HN 0.034 nan 8.250 nan 0.000 0.439 306 F N 1.336 121.303 119.950 0.029 0.000 2.163 306 F HA 0.011 4.535 4.527 -0.006 0.000 0.297 306 F C 2.027 177.859 175.800 0.054 0.000 1.094 306 F CA 0.979 58.996 58.000 0.027 0.000 1.290 306 F CB -0.626 38.393 39.000 0.032 0.000 1.017 306 F HN 0.075 nan 8.300 nan 0.000 0.483 307 A N -0.117 122.718 122.820 0.025 0.000 1.908 307 A HA -0.294 4.022 4.320 -0.006 0.000 0.218 307 A C 2.132 179.702 177.584 -0.024 0.000 1.181 307 A CA 2.022 54.034 52.037 -0.042 0.000 0.627 307 A CB -1.028 17.869 19.000 -0.172 0.000 0.818 307 A HN 0.492 nan 8.150 nan 0.000 0.445 308 Q N -0.048 119.725 119.800 -0.046 0.000 2.079 308 Q HA -0.178 4.158 4.340 -0.006 0.000 0.200 308 Q C 1.945 177.909 176.000 -0.060 0.000 0.974 308 Q CA 2.254 58.022 55.803 -0.059 0.000 0.840 308 Q CB -0.365 28.365 28.738 -0.013 0.000 0.898 308 Q HN 0.773 nan 8.270 nan 0.000 0.430 309 E N -0.501 119.666 120.200 -0.055 0.000 2.077 309 E HA -0.189 4.157 4.350 -0.006 0.000 0.193 309 E C 1.908 178.404 176.600 -0.174 0.000 0.989 309 E CA 1.248 57.605 56.400 -0.071 0.000 0.800 309 E CB -0.222 29.474 29.700 -0.007 0.000 0.746 309 E HN 0.467 nan 8.360 nan 0.000 0.452 310 L N 0.607 121.631 121.223 -0.333 0.000 2.042 310 L HA -0.214 4.122 4.340 -0.006 0.000 0.210 310 L C 2.596 179.380 176.870 -0.144 0.000 1.076 310 L CA 1.101 55.728 54.840 -0.356 0.000 0.749 310 L CB -0.386 41.372 42.059 -0.502 0.000 0.893 310 L HN 0.296 nan 8.230 nan 0.000 0.432 311 I N -0.220 120.316 120.570 -0.056 0.000 2.226 311 I HA -0.302 3.865 4.170 -0.006 0.000 0.245 311 I C 2.064 178.109 176.117 -0.120 0.000 1.100 311 I CA 1.217 62.492 61.300 -0.042 0.000 1.374 311 I CB -0.421 37.514 38.000 -0.109 0.000 1.057 311 I HN 0.287 nan 8.210 nan 0.000 0.413 312 D N 0.367 120.669 120.400 -0.164 0.000 2.182 312 D HA -0.166 4.471 4.640 -0.006 0.000 0.201 312 D C 2.247 178.544 176.300 -0.005 0.000 0.986 312 D CA 1.140 55.071 54.000 -0.114 0.000 0.847 312 D CB -0.394 40.381 40.800 -0.041 0.000 0.942 312 D HN 0.383 nan 8.370 nan 0.000 0.467 313 C N 0.363 119.633 119.300 -0.050 0.000 2.446 313 C HA -0.013 4.443 4.460 -0.006 0.000 0.277 313 C C 2.845 177.774 174.990 -0.103 0.000 1.275 313 C CA -0.104 58.866 59.018 -0.078 0.000 1.727 313 C CB -0.839 26.829 27.740 -0.119 0.000 2.010 313 C HN 0.340 nan 8.230 nan 0.000 0.486 314 I N -0.818 119.729 120.570 -0.037 0.000 2.226 314 I HA -0.261 3.906 4.170 -0.006 0.000 0.245 314 I C 2.707 178.819 176.117 -0.008 0.000 1.100 314 I CA 1.621 62.896 61.300 -0.042 0.000 1.374 314 I CB -0.456 37.624 38.000 0.132 0.000 1.057 314 I HN 0.587 nan 8.210 nan 0.000 0.413 315 W N 1.223 122.391 121.300 -0.220 0.000 2.318 315 W HA -0.248 4.408 4.660 -0.006 0.000 0.313 315 W C 2.515 178.934 176.519 -0.167 0.000 1.221 315 W CA 1.253 58.486 57.345 -0.187 0.000 1.266 315 W CB -0.217 29.152 29.460 -0.151 0.000 1.150 315 W HN 0.127 nan 8.180 nan 0.000 0.496 316 I N 0.217 120.823 120.570 0.060 0.000 2.315 316 I HA -0.319 3.848 4.170 -0.006 0.000 0.248 316 I C 2.369 178.394 176.117 -0.153 0.000 1.117 316 I CA 1.085 62.364 61.300 -0.036 0.000 1.404 316 I CB -0.514 37.465 38.000 -0.035 0.000 1.071 316 I HN -0.198 nan 8.210 nan 0.000 0.419 317 K N 0.855 121.058 120.400 -0.329 0.000 2.097 317 K HA -0.071 4.245 4.320 -0.006 0.000 0.206 317 K C 2.024 178.353 176.600 -0.452 0.000 1.049 317 K CA 1.253 57.162 56.287 -0.630 0.000 0.933 317 K CB -0.597 31.030 32.500 -1.455 0.000 0.717 317 K HN 0.343 nan 8.250 nan 0.000 0.442 318 L N 1.347 122.395 121.223 -0.292 0.000 2.353 318 L HA -0.141 4.196 4.340 -0.006 0.000 0.220 318 L C 1.626 178.509 176.870 0.021 0.000 1.133 318 L CA 0.776 55.607 54.840 -0.014 0.000 0.798 318 L CB -0.271 41.695 42.059 -0.155 0.000 0.922 318 L HN 0.203 nan 8.230 nan 0.000 0.445 319 N N -0.853 117.827 118.700 -0.034 0.000 2.353 319 N HA -0.098 4.638 4.740 -0.006 0.000 0.185 319 N C 1.033 176.559 175.510 0.027 0.000 1.098 319 N CA 0.393 53.441 53.050 -0.003 0.000 0.872 319 N CB 0.310 38.786 38.487 -0.018 0.000 0.970 319 N HN 0.258 nan 8.380 nan 0.000 0.467 320 D N 0.850 121.279 120.400 0.049 0.000 2.234 320 D HA 0.105 4.742 4.640 -0.006 0.000 0.205 320 D C 0.589 176.977 176.300 0.146 0.000 0.962 320 D CA 0.212 54.262 54.000 0.084 0.000 0.855 320 D CB 0.354 41.209 40.800 0.091 0.000 0.951 320 D HN 0.155 nan 8.370 nan 0.000 0.500 321 I N 0.946 121.641 120.570 0.208 0.000 2.575 321 I HA 0.109 4.276 4.170 -0.006 0.000 0.285 321 I C 0.609 176.815 176.117 0.149 0.000 1.085 321 I CA -0.107 61.319 61.300 0.210 0.000 1.403 321 I CB 0.654 38.806 38.000 0.253 0.000 1.409 321 I HN -0.054 nan 8.210 nan 0.000 0.557 322 N N 5.040 123.835 118.700 0.158 0.000 2.853 322 N HA 0.487 5.223 4.740 -0.006 0.000 0.258 322 N C -1.633 173.991 175.510 0.190 0.000 1.444 322 N CA -0.786 52.368 53.050 0.174 0.000 0.837 322 N CB 2.582 41.177 38.487 0.180 0.000 1.489 322 N HN 0.564 nan 8.380 nan 0.000 0.529 323 K N 1.207 121.738 120.400 0.219 0.000 2.589 323 K HA 0.321 4.638 4.320 -0.006 0.000 0.253 323 K C -1.745 174.883 176.600 0.047 0.000 0.974 323 K CA -0.574 55.782 56.287 0.115 0.000 0.835 323 K CB 1.709 34.242 32.500 0.055 0.000 1.272 323 K HN 0.244 nan 8.250 nan 0.000 0.444 324 V N 4.822 124.615 119.914 -0.201 0.000 2.607 324 V HA 0.529 4.646 4.120 -0.006 0.000 0.289 324 V C -0.655 175.388 176.094 -0.085 0.000 1.053 324 V CA -0.014 62.023 62.300 -0.439 0.000 0.996 324 V CB 0.889 32.268 31.823 -0.739 0.000 0.995 324 V HN 0.838 nan 8.190 nan 0.000 0.476 325 R N 4.054 124.465 120.500 -0.149 0.000 2.867 325 R HA 0.438 4.775 4.340 -0.006 0.000 0.268 325 R C -0.902 174.989 176.300 -0.682 0.000 1.014 325 R CA -0.841 54.985 56.100 -0.457 0.000 0.946 325 R CB 1.435 31.573 30.300 -0.269 0.000 1.208 325 R HN 0.891 nan 8.270 nan 0.000 0.477 326 D N 0.984 120.611 120.400 -1.288 0.000 2.362 326 D HA -0.066 4.571 4.640 -0.006 0.000 0.238 326 D C 0.215 176.287 176.300 -0.380 0.000 1.212 326 D CA -0.082 53.431 54.000 -0.812 0.000 0.902 326 D CB 0.853 41.083 40.800 -0.951 0.000 1.180 326 D HN 0.546 nan 8.370 nan 0.000 0.445 327 E N -0.294 119.802 120.200 -0.174 0.000 2.065 327 E HA -0.212 4.134 4.350 -0.006 0.000 0.201 327 E C 2.041 178.483 176.600 -0.264 0.000 1.016 327 E CA 1.224 57.540 56.400 -0.140 0.000 0.818 327 E CB -0.086 29.576 29.700 -0.064 0.000 0.749 327 E HN 0.498 nan 8.360 nan 0.000 0.453 328 I N 1.026 121.387 120.570 -0.348 0.000 2.163 328 I HA -0.200 3.967 4.170 -0.006 0.000 0.240 328 I C 2.436 178.042 176.117 -0.852 0.000 1.081 328 I CA 1.183 62.169 61.300 -0.524 0.000 1.353 328 I CB -1.416 36.341 38.000 -0.405 0.000 1.054 328 I HN -0.019 nan 8.210 nan 0.000 0.407 329 S N 0.650 115.884 115.700 -0.777 0.000 2.400 329 S HA -0.170 4.296 4.470 -0.006 0.000 0.232 329 S C 1.971 176.315 174.600 -0.426 0.000 1.025 329 S CA 1.808 59.563 58.200 -0.743 0.000 0.993 329 S CB -0.471 62.488 63.200 -0.402 0.000 0.808 329 S HN 0.509 nan 8.310 nan 0.000 0.478 330 T N 1.935 116.293 114.554 -0.326 0.000 2.881 330 T HA -0.056 4.291 4.350 -0.006 0.000 0.270 330 T C 1.584 176.183 174.700 -0.167 0.000 1.068 330 T CA 1.004 63.018 62.100 -0.144 0.000 1.131 330 T CB -0.146 68.659 68.868 -0.106 0.000 0.871 330 T HN 0.445 nan 8.240 nan 0.000 0.479 331 K N 0.046 120.252 120.400 -0.323 0.000 2.296 331 K HA 0.012 4.328 4.320 -0.006 0.000 0.200 331 K C 1.887 178.370 176.600 -0.197 0.000 1.048 331 K CA 0.800 56.937 56.287 -0.251 0.000 0.966 331 K CB -0.060 32.227 32.500 -0.354 0.000 0.754 331 K HN 0.624 nan 8.250 nan 0.000 0.466 332 H N -1.358 117.428 119.070 -0.473 0.000 2.482 332 H HA 0.036 4.589 4.556 -0.006 0.000 0.286 332 H C -0.067 174.705 175.328 -0.926 0.000 1.017 332 H CA 0.237 55.800 56.048 -0.808 0.000 1.322 332 H CB 0.309 29.482 29.762 -0.982 0.000 1.426 332 H HN 0.024 nan 8.280 nan 0.000 0.546 333 F N 1.024 121.003 119.950 0.049 0.000 2.622 333 F HA 0.333 4.856 4.527 -0.006 0.000 0.338 333 F C 0.651 176.452 175.800 0.001 0.000 1.334 333 F CA -0.827 57.215 58.000 0.070 0.000 1.179 333 F CB 0.894 39.927 39.000 0.056 0.000 1.471 333 F HN -0.034 nan 8.300 nan 0.000 0.576 334 G N -0.371 108.505 108.800 0.127 0.000 2.444 334 G HA2 0.448 4.405 3.960 -0.006 0.000 0.268 334 G HA3 0.448 4.405 3.960 -0.006 0.000 0.268 334 G C 0.788 175.732 174.900 0.073 0.000 1.203 334 G CA 0.058 45.185 45.100 0.045 0.000 0.835 334 G HN 1.066 nan 8.290 nan 0.000 0.543 335 G N 0.108 108.852 108.800 -0.093 0.000 2.131 335 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.201 335 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.201 335 G C 0.407 175.292 174.900 -0.024 0.000 1.000 335 G CA 0.189 45.236 45.100 -0.089 0.000 0.680 335 G HN 1.556 nan 8.290 nan 0.000 0.514 336 Y N -1.878 118.440 120.300 0.030 0.000 3.389 336 Y HA -0.209 4.338 4.550 -0.006 0.000 0.213 336 Y C -1.244 174.617 175.900 -0.065 0.000 1.272 336 Y CA 0.217 58.333 58.100 0.025 0.000 1.444 336 Y CB -1.598 36.866 38.460 0.007 0.000 1.445 336 Y HN 0.512 nan 8.280 nan 0.000 0.583 337 P HA 0.139 nan 4.420 nan 0.000 0.285 337 P C 0.291 177.313 177.300 -0.463 0.000 1.259 337 P CA -0.215 62.589 63.100 -0.492 0.000 0.794 337 P CB 1.400 32.398 31.700 -1.170 0.000 0.940 338 M N 1.230 120.605 119.600 -0.375 0.000 2.304 338 M HA 0.103 4.579 4.480 -0.006 0.000 0.281 338 M C -0.023 176.310 176.300 0.055 0.000 1.014 338 M CA -0.311 54.937 55.300 -0.087 0.000 1.054 338 M CB -0.963 31.653 32.600 0.026 0.000 1.551 338 M HN 0.292 nan 8.290 nan 0.000 0.548 339 Y N 0.667 120.909 120.300 -0.096 0.000 3.108 339 Y HA -0.265 4.281 4.550 -0.006 0.000 0.208 339 Y C -0.018 175.873 175.900 -0.015 0.000 1.245 339 Y CA 0.193 58.258 58.100 -0.058 0.000 1.171 339 Y CB -2.871 35.545 38.460 -0.073 0.000 1.331 339 Y HN 0.367 nan 8.280 nan 0.000 0.534 340 Q N 1.187 121.040 119.800 0.089 0.000 2.402 340 Q HA 0.123 4.460 4.340 -0.006 0.000 0.238 340 Q C 0.337 176.355 176.000 0.030 0.000 1.126 340 Q CA -0.374 55.486 55.803 0.096 0.000 0.904 340 Q CB 0.394 29.198 28.738 0.110 0.000 1.357 340 Q HN 0.284 nan 8.270 nan 0.000 0.491 341 N N 3.203 121.937 118.700 0.056 0.000 2.458 341 N HA 0.248 4.984 4.740 -0.006 0.000 0.270 341 N C -1.482 174.028 175.510 -0.001 0.000 1.102 341 N CA -0.067 52.997 53.050 0.024 0.000 0.967 341 N CB 0.784 39.289 38.487 0.031 0.000 1.078 341 N HN 0.499 nan 8.380 nan 0.000 0.471 342 L N 5.044 126.232 121.223 -0.059 0.000 2.356 342 L HA 0.597 4.933 4.340 -0.006 0.000 0.277 342 L C -0.937 175.921 176.870 -0.021 0.000 0.996 342 L CA -0.670 54.123 54.840 -0.077 0.000 0.822 342 L CB 1.395 43.288 42.059 -0.277 0.000 1.256 342 L HN 0.504 nan 8.230 nan 0.000 0.413 343 I N 5.602 126.175 120.570 0.005 0.000 2.569 343 I HA 0.667 4.834 4.170 -0.006 0.000 0.296 343 I C -0.903 175.233 176.117 0.031 0.000 1.028 343 I CA -0.683 60.626 61.300 0.016 0.000 1.082 343 I CB 2.054 40.023 38.000 -0.051 0.000 1.264 343 I HN 0.488 nan 8.210 nan 0.000 0.429 344 V N 3.809 123.771 119.914 0.080 0.000 3.074 344 V HA 1.058 5.175 4.120 -0.006 0.000 0.314 344 V C 0.171 176.340 176.094 0.125 0.000 1.117 344 V CA 0.175 62.528 62.300 0.088 0.000 1.014 344 V CB 0.738 32.648 31.823 0.145 0.000 1.057 344 V HN 1.295 nan 8.190 nan 0.000 0.438 345 G N 0.190 108.943 108.800 -0.079 0.000 2.741 345 G HA2 0.465 4.422 3.960 -0.006 0.000 0.222 345 G HA3 0.465 4.422 3.960 -0.006 0.000 0.222 345 G C 0.767 175.585 174.900 -0.137 0.000 1.364 345 G CA 0.197 45.128 45.100 -0.283 0.000 0.866 345 G HN 3.245 nan 8.290 nan 0.000 0.555 346 G N -1.739 107.019 108.800 -0.070 0.000 2.526 346 G HA2 0.512 4.468 3.960 -0.006 0.000 0.250 346 G HA3 0.512 4.468 3.960 -0.006 0.000 0.250 346 G C -0.193 174.550 174.900 -0.262 0.000 1.289 346 G CA 0.842 45.874 45.100 -0.113 0.000 0.947 346 G HN 2.287 nan 8.290 nan 0.000 0.517 347 Q N -0.335 119.157 119.800 -0.514 0.000 2.297 347 Q HA 0.699 5.036 4.340 -0.006 0.000 0.269 347 Q C 0.316 176.120 176.000 -0.327 0.000 1.051 347 Q CA -0.634 54.831 55.803 -0.562 0.000 0.869 347 Q CB 1.624 29.681 28.738 -1.134 0.000 1.346 347 Q HN 0.904 nan 8.270 nan 0.000 0.457 348 N N -0.389 118.173 118.700 -0.229 0.000 2.476 348 N HA 0.058 4.794 4.740 -0.006 0.000 0.287 348 N C 0.657 176.095 175.510 -0.120 0.000 1.262 348 N CA -0.104 52.864 53.050 -0.136 0.000 0.980 348 N CB 0.396 38.836 38.487 -0.078 0.000 1.163 348 N HN 0.737 nan 8.380 nan 0.000 0.592 349 S N -1.604 114.061 115.700 -0.060 0.000 2.442 349 S HA -0.153 4.314 4.470 -0.006 0.000 0.236 349 S C 0.940 175.519 174.600 -0.035 0.000 1.007 349 S CA 0.924 59.104 58.200 -0.034 0.000 0.965 349 S CB -0.647 62.554 63.200 0.001 0.000 0.773 349 S HN 0.666 nan 8.310 nan 0.000 0.504 350 E N 0.642 120.819 120.200 -0.039 0.000 2.478 350 E HA 0.251 4.597 4.350 -0.006 0.000 0.194 350 E C 1.126 177.704 176.600 -0.038 0.000 1.045 350 E CA 0.189 56.575 56.400 -0.023 0.000 0.868 350 E CB -0.130 29.567 29.700 -0.006 0.000 0.885 350 E HN 0.739 nan 8.360 nan 0.000 0.505 351 G N 1.994 110.732 108.800 -0.103 0.000 2.132 351 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.228 351 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.228 351 G C -0.053 174.774 174.900 -0.122 0.000 1.000 351 G CA 0.073 45.077 45.100 -0.159 0.000 0.693 351 G HN 0.118 nan 8.290 nan 0.000 0.515 352 K N -0.015 120.335 120.400 -0.084 0.000 2.156 352 K HA 0.465 4.781 4.320 -0.006 0.000 0.250 352 K C -0.297 176.331 176.600 0.046 0.000 0.955 352 K CA -0.912 55.414 56.287 0.064 0.000 0.855 352 K CB 1.379 33.914 32.500 0.058 0.000 1.101 352 K HN 0.150 nan 8.250 nan 0.000 0.434 353 D N 0.541 121.123 120.400 0.304 0.000 2.443 353 D HA 0.054 4.691 4.640 -0.006 0.000 0.239 353 D C -0.256 176.067 176.300 0.039 0.000 1.136 353 D CA 0.343 54.520 54.000 0.294 0.000 0.879 353 D CB 0.806 41.816 40.800 0.349 0.000 1.195 353 D HN 0.550 nan 8.370 nan 0.000 0.443 354 A N 2.732 125.519 122.820 -0.055 0.000 2.631 354 A HA 0.226 4.542 4.320 -0.006 0.000 0.294 354 A C 0.347 177.798 177.584 -0.221 0.000 1.156 354 A CA -0.479 51.477 52.037 -0.134 0.000 0.963 354 A CB -0.046 18.865 19.000 -0.147 0.000 1.202 354 A HN 0.504 nan 8.150 nan 0.000 0.523 355 T N 2.548 116.949 114.554 -0.256 0.000 2.888 355 T HA 0.377 4.723 4.350 -0.006 0.000 0.301 355 T C 0.178 174.706 174.700 -0.285 0.000 1.001 355 T CA 0.250 62.107 62.100 -0.405 0.000 1.147 355 T CB 0.259 68.839 68.868 -0.481 0.000 0.931 355 T HN 0.810 nan 8.240 nan 0.000 0.541 356 N N 0.957 119.475 118.700 -0.305 0.000 2.831 356 N HA 0.398 5.135 4.740 -0.006 0.000 0.276 356 N C 0.593 176.041 175.510 -0.102 0.000 1.416 356 N CA -1.168 51.680 53.050 -0.338 0.000 0.799 356 N CB 0.847 38.827 38.487 -0.844 0.000 1.554 356 N HN 0.197 nan 8.380 nan 0.000 0.541 357 K N -0.299 120.070 120.400 -0.051 0.000 2.059 357 K HA -0.080 4.236 4.320 -0.006 0.000 0.212 357 K C 1.231 177.832 176.600 0.000 0.000 1.050 357 K CA 1.952 58.284 56.287 0.075 0.000 0.927 357 K CB -0.873 31.698 32.500 0.120 0.000 0.714 357 K HN 0.424 nan 8.250 nan 0.000 0.447 358 V N 0.648 120.531 119.914 -0.052 0.000 2.594 358 V HA -0.236 3.881 4.120 -0.006 0.000 0.253 358 V C 2.127 178.224 176.094 0.004 0.000 1.069 358 V CA 1.996 64.262 62.300 -0.057 0.000 1.082 358 V CB -0.518 31.317 31.823 0.020 0.000 0.680 358 V HN 0.362 nan 8.190 nan 0.000 0.469 359 S N -0.945 114.734 115.700 -0.034 0.000 2.370 359 S HA -0.230 4.237 4.470 -0.006 0.000 0.226 359 S C 1.824 176.407 174.600 -0.028 0.000 1.033 359 S CA 1.883 60.048 58.200 -0.057 0.000 1.011 359 S CB -0.440 62.609 63.200 -0.252 0.000 0.852 359 S HN 0.673 nan 8.310 nan 0.000 0.457 360 Y N 1.091 121.437 120.300 0.075 0.000 2.314 360 Y HA 0.103 4.650 4.550 -0.006 0.000 0.293 360 Y C 2.426 178.304 175.900 -0.036 0.000 1.129 360 Y CA 0.695 58.833 58.100 0.062 0.000 1.201 360 Y CB -0.377 38.106 38.460 0.038 0.000 0.999 360 Y HN 0.175 nan 8.280 nan 0.000 0.541 361 M N -0.838 118.785 119.600 0.038 0.000 2.296 361 M HA -0.171 4.306 4.480 -0.006 0.000 0.265 361 M C 2.412 178.560 176.300 -0.253 0.000 1.064 361 M CA 1.326 56.554 55.300 -0.120 0.000 1.109 361 M CB -0.315 32.187 32.600 -0.164 0.000 1.396 361 M HN 0.350 nan 8.290 nan 0.000 0.430 362 A N 0.772 123.497 122.820 -0.158 0.000 1.873 362 A HA -0.100 4.216 4.320 -0.006 0.000 0.215 362 A C 2.057 179.532 177.584 -0.181 0.000 1.186 362 A CA 1.256 53.163 52.037 -0.217 0.000 0.616 362 A CB -0.804 18.263 19.000 0.112 0.000 0.823 362 A HN 0.440 nan 8.150 nan 0.000 0.442 363 L N -0.981 120.208 121.223 -0.058 0.000 2.046 363 L HA -0.189 4.147 4.340 -0.006 0.000 0.208 363 L C 2.622 179.426 176.870 -0.110 0.000 1.077 363 L CA 1.728 56.551 54.840 -0.028 0.000 0.747 363 L CB -0.513 41.570 42.059 0.040 0.000 0.896 363 L HN 0.418 nan 8.230 nan 0.000 0.432 364 E N 0.514 120.635 120.200 -0.133 0.000 2.077 364 E HA -0.214 4.133 4.350 -0.006 0.000 0.193 364 E C 2.185 178.432 176.600 -0.588 0.000 0.989 364 E CA 1.435 57.685 56.400 -0.250 0.000 0.800 364 E CB -0.127 29.419 29.700 -0.257 0.000 0.746 364 E HN 0.387 nan 8.360 nan 0.000 0.452 365 A N 0.608 123.011 122.820 -0.695 0.000 1.940 365 A HA -0.118 4.198 4.320 -0.006 0.000 0.219 365 A C 2.394 179.618 177.584 -0.601 0.000 1.176 365 A CA 1.954 53.445 52.037 -0.910 0.000 0.631 365 A CB -0.928 17.017 19.000 -1.758 0.000 0.814 365 A HN 0.375 nan 8.150 nan 0.000 0.446 366 A N -0.713 121.910 122.820 -0.329 0.000 1.972 366 A HA 0.013 4.329 4.320 -0.006 0.000 0.219 366 A C 2.143 179.651 177.584 -0.127 0.000 1.169 366 A CA 1.795 53.827 52.037 -0.008 0.000 0.635 366 A CB -0.668 18.362 19.000 0.051 0.000 0.810 366 A HN 0.408 nan 8.150 nan 0.000 0.446 367 V N -0.935 118.797 119.914 -0.303 0.000 2.719 367 V HA -0.176 3.941 4.120 -0.006 0.000 0.252 367 V C 2.146 178.202 176.094 -0.064 0.000 1.065 367 V CA 1.711 63.813 62.300 -0.331 0.000 1.086 367 V CB -1.021 30.339 31.823 -0.771 0.000 0.700 367 V HN 0.710 nan 8.190 nan 0.000 0.467 368 H N -0.789 118.172 119.070 -0.181 0.000 2.333 368 H HA -0.069 4.484 4.556 -0.006 0.000 0.302 368 H C 2.226 177.506 175.328 -0.080 0.000 1.075 368 H CA 1.490 57.466 56.048 -0.120 0.000 1.348 368 H CB 0.345 30.021 29.762 -0.144 0.000 1.393 368 H HN 0.293 nan 8.280 nan 0.000 0.509 369 V N 0.204 120.163 119.914 0.075 0.000 2.500 369 V HA -0.094 4.022 4.120 -0.006 0.000 0.243 369 V C 0.748 176.881 176.094 0.065 0.000 1.039 369 V CA 0.598 62.947 62.300 0.080 0.000 1.053 369 V CB -0.151 31.769 31.823 0.162 0.000 0.695 369 V HN 0.396 nan 8.190 nan 0.000 0.463 370 K N 0.342 120.778 120.400 0.060 0.000 3.257 370 K HA -0.198 4.119 4.320 -0.006 0.000 0.270 370 K C -0.523 176.107 176.600 0.050 0.000 0.984 370 K CA 0.214 56.524 56.287 0.038 0.000 0.739 370 K CB -1.475 31.031 32.500 0.010 0.000 1.351 370 K HN 0.373 nan 8.250 nan 0.000 0.463 371 L N -1.044 120.222 121.223 0.070 0.000 2.286 371 L HA 0.324 4.660 4.340 -0.006 0.000 0.265 371 L C -1.338 175.557 176.870 0.040 0.000 1.012 371 L CA -2.539 52.332 54.840 0.052 0.000 0.818 371 L CB 1.325 43.412 42.059 0.047 0.000 1.337 371 L HN -0.179 nan 8.230 nan 0.000 0.438 372 P HA -0.107 nan 4.420 nan 0.000 0.216 372 P C -0.379 176.918 177.300 -0.005 0.000 1.150 372 P CA 1.177 64.298 63.100 0.036 0.000 0.837 372 P CB 0.242 31.978 31.700 0.061 0.000 0.786 373 Q N -0.733 119.037 119.800 -0.049 0.000 2.257 373 Q HA 0.370 4.706 4.340 -0.006 0.000 0.262 373 Q C -2.410 173.404 176.000 -0.310 0.000 0.997 373 Q CA -2.365 53.353 55.803 -0.141 0.000 0.873 373 Q CB 1.157 29.828 28.738 -0.111 0.000 1.312 373 Q HN 0.101 nan 8.270 nan 0.000 0.450 374 P HA 0.163 nan 4.420 nan 0.000 0.278 374 P C -0.614 176.537 177.300 -0.247 0.000 1.266 374 P CA -0.479 62.356 63.100 -0.443 0.000 0.807 374 P CB 0.709 31.969 31.700 -0.732 0.000 1.094 375 S N 0.906 116.534 115.700 -0.120 0.000 3.065 375 S HA 0.110 4.577 4.470 -0.006 0.000 0.311 375 S C 0.504 175.100 174.600 -0.006 0.000 1.204 375 S CA -0.217 57.980 58.200 -0.004 0.000 1.040 375 S CB -1.434 61.815 63.200 0.081 0.000 1.436 375 S HN 0.296 nan 8.310 nan 0.000 0.532 376 L N 3.917 125.131 121.223 -0.014 0.000 2.453 376 L HA 0.270 4.607 4.340 -0.006 0.000 0.272 376 L C 0.119 177.031 176.870 0.070 0.000 1.182 376 L CA 0.938 55.793 54.840 0.024 0.000 0.858 376 L CB 0.379 42.485 42.059 0.078 0.000 1.120 376 L HN 0.446 nan 8.230 nan 0.000 0.474 377 S N 2.947 118.701 115.700 0.090 0.000 2.588 377 S HA 0.828 5.295 4.470 -0.006 0.000 0.275 377 S C -1.053 173.620 174.600 0.122 0.000 1.130 377 S CA -0.449 57.855 58.200 0.173 0.000 0.855 377 S CB 2.018 65.430 63.200 0.353 0.000 1.116 377 S HN 0.716 nan 8.310 nan 0.000 0.472 378 V N -0.417 119.578 119.914 0.137 0.000 2.789 378 V HA 0.711 4.827 4.120 -0.006 0.000 0.311 378 V C -0.923 175.370 176.094 0.332 0.000 1.073 378 V CA -1.061 61.342 62.300 0.172 0.000 0.921 378 V CB 1.677 33.481 31.823 -0.031 0.000 1.009 378 V HN 0.824 nan 8.190 nan 0.000 0.426 379 R N 3.115 123.812 120.500 0.329 0.000 2.368 379 R HA 0.764 5.101 4.340 -0.006 0.000 0.302 379 R C -0.991 175.577 176.300 0.446 0.000 1.002 379 R CA -0.492 55.800 56.100 0.319 0.000 0.929 379 R CB 1.718 32.062 30.300 0.074 0.000 1.073 379 R HN 0.773 nan 8.270 nan 0.000 0.464 380 I N 3.882 124.743 120.570 0.485 0.000 2.545 380 I HA 0.490 4.656 4.170 -0.006 0.000 0.292 380 I C -0.558 175.877 176.117 0.529 0.000 1.040 380 I CA -0.693 60.936 61.300 0.548 0.000 1.068 380 I CB 1.498 39.885 38.000 0.644 0.000 1.251 380 I HN 0.622 nan 8.210 nan 0.000 0.424 381 W N 4.790 126.207 121.300 0.194 0.000 3.038 381 W HA 0.425 5.082 4.660 -0.005 0.000 0.347 381 W C -0.239 176.355 176.519 0.125 0.000 1.219 381 W CA -0.997 56.426 57.345 0.130 0.000 1.142 381 W CB 0.353 29.866 29.460 0.090 0.000 1.484 381 W HN 0.491 nan 8.180 nan 0.000 0.586 382 N N 0.366 119.085 118.700 0.032 0.000 2.132 382 N HA -0.237 4.499 4.740 -0.006 0.000 0.191 382 N C 1.028 176.186 175.510 -0.588 0.000 1.015 382 N CA 1.741 54.664 53.050 -0.213 0.000 0.864 382 N CB -0.011 38.435 38.487 -0.068 0.000 1.006 382 N HN 0.250 nan 8.380 nan 0.000 0.430 383 K N 0.546 120.074 120.400 -1.454 0.000 2.493 383 K HA 0.131 4.448 4.320 -0.006 0.000 0.207 383 K C -0.339 175.731 176.600 -0.882 0.000 1.033 383 K CA -0.081 55.486 56.287 -1.200 0.000 1.161 383 K CB 0.799 32.522 32.500 -1.295 0.000 0.873 383 K HN -0.012 nan 8.250 nan 0.000 0.491 384 T N 3.789 117.915 114.554 -0.713 0.000 2.871 384 T HA 0.049 4.396 4.350 -0.006 0.000 0.296 384 T C -2.393 172.288 174.700 -0.033 0.000 0.998 384 T CA -0.785 61.227 62.100 -0.147 0.000 1.162 384 T CB 0.406 69.352 68.868 0.129 0.000 0.947 384 T HN 0.003 nan 8.240 nan 0.000 0.536 385 P HA 0.102 nan 4.420 nan 0.000 0.267 385 P C 0.575 177.961 177.300 0.144 0.000 1.205 385 P CA -0.245 62.904 63.100 0.083 0.000 0.765 385 P CB 0.502 32.271 31.700 0.114 0.000 0.828 386 D N 2.583 123.033 120.400 0.083 0.000 2.149 386 D HA -0.172 4.465 4.640 -0.006 0.000 0.198 386 D C 1.356 177.726 176.300 0.116 0.000 0.990 386 D CA 1.566 55.613 54.000 0.077 0.000 0.839 386 D CB -0.043 40.776 40.800 0.031 0.000 0.948 386 D HN 0.506 nan 8.370 nan 0.000 0.460 387 E N 0.266 120.553 120.200 0.145 0.000 2.085 387 E HA -0.163 4.184 4.350 -0.006 0.000 0.194 387 E C 1.834 178.609 176.600 0.291 0.000 0.994 387 E CA 0.498 57.004 56.400 0.175 0.000 0.801 387 E CB -0.472 29.331 29.700 0.172 0.000 0.743 387 E HN 0.263 nan 8.360 nan 0.000 0.453 388 F N 0.974 121.037 119.950 0.187 0.000 2.069 388 F HA -0.160 4.363 4.527 -0.005 0.000 0.298 388 F C 2.043 177.903 175.800 0.100 0.000 1.113 388 F CA 1.156 59.230 58.000 0.124 0.000 1.214 388 F CB -0.513 38.504 39.000 0.029 0.000 0.978 388 F HN 0.084 nan 8.300 nan 0.000 0.474 389 L N 0.226 121.513 121.223 0.107 0.000 2.083 389 L HA -0.172 4.164 4.340 -0.006 0.000 0.209 389 L C 2.093 178.964 176.870 0.001 0.000 1.083 389 L CA 1.728 56.584 54.840 0.028 0.000 0.752 389 L CB -0.918 41.201 42.059 0.100 0.000 0.899 389 L HN 0.259 nan 8.230 nan 0.000 0.433 390 L N -1.030 120.205 121.223 0.020 0.000 2.093 390 L HA -0.166 4.171 4.340 -0.006 0.000 0.208 390 L C 2.706 179.575 176.870 -0.001 0.000 1.085 390 L CA 1.024 55.864 54.840 -0.001 0.000 0.755 390 L CB -0.449 41.612 42.059 0.003 0.000 0.904 390 L HN 0.251 nan 8.230 nan 0.000 0.435 391 R N 0.627 121.137 120.500 0.017 0.000 2.115 391 R HA -0.079 4.257 4.340 -0.006 0.000 0.230 391 R C 2.138 178.445 176.300 0.011 0.000 1.111 391 R CA 1.525 57.646 56.100 0.036 0.000 0.976 391 R CB -0.531 29.866 30.300 0.163 0.000 0.870 391 R HN 0.304 nan 8.270 nan 0.000 0.445 392 A N -0.014 122.744 122.820 -0.103 0.000 1.930 392 A HA 0.053 4.370 4.320 -0.006 0.000 0.217 392 A C 2.308 179.948 177.584 0.094 0.000 1.175 392 A CA 1.450 53.436 52.037 -0.086 0.000 0.627 392 A CB -0.857 18.029 19.000 -0.190 0.000 0.815 392 A HN 0.424 nan 8.150 nan 0.000 0.443 393 A N -0.105 122.766 122.820 0.086 0.000 1.902 393 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 393 A C 1.928 179.539 177.584 0.044 0.000 1.181 393 A CA 1.611 53.675 52.037 0.046 0.000 0.623 393 A CB -0.529 18.440 19.000 -0.051 0.000 0.818 393 A HN 0.612 nan 8.150 nan 0.000 0.443 394 E N -0.796 119.444 120.200 0.067 0.000 2.058 394 E HA -0.219 4.127 4.350 -0.006 0.000 0.194 394 E C 1.956 178.709 176.600 0.255 0.000 0.997 394 E CA 1.343 57.821 56.400 0.130 0.000 0.801 394 E CB -0.292 29.463 29.700 0.092 0.000 0.746 394 E HN 0.501 nan 8.360 nan 0.000 0.450 395 L N 1.092 122.480 121.223 0.274 0.000 2.042 395 L HA -0.164 4.173 4.340 -0.006 0.000 0.210 395 L C 2.213 179.127 176.870 0.072 0.000 1.076 395 L CA 1.938 56.863 54.840 0.142 0.000 0.749 395 L CB -0.829 41.267 42.059 0.062 0.000 0.893 395 L HN 0.020 nan 8.230 nan 0.000 0.432 396 T N -0.217 114.398 114.554 0.102 0.000 2.746 396 T HA -0.227 4.119 4.350 -0.006 0.000 0.267 396 T C 1.978 176.711 174.700 0.054 0.000 1.039 396 T CA 1.547 63.713 62.100 0.110 0.000 1.142 396 T CB -0.317 68.645 68.868 0.156 0.000 0.866 396 T HN 0.388 nan 8.240 nan 0.000 0.444 397 R N 1.090 121.608 120.500 0.031 0.000 2.159 397 R HA -0.114 4.222 4.340 -0.006 0.000 0.237 397 R C 1.746 178.059 176.300 0.022 0.000 1.131 397 R CA 1.176 57.280 56.100 0.007 0.000 0.982 397 R CB -0.114 30.190 30.300 0.007 0.000 0.868 397 R HN 0.307 nan 8.270 nan 0.000 0.453 398 E N -0.250 119.971 120.200 0.035 0.000 2.401 398 E HA -0.078 4.269 4.350 -0.006 0.000 0.199 398 E C 1.042 177.638 176.600 -0.006 0.000 1.023 398 E CA 1.005 57.408 56.400 0.005 0.000 0.859 398 E CB -0.133 29.532 29.700 -0.057 0.000 0.780 398 E HN 0.650 nan 8.360 nan 0.000 0.523 399 G N 1.216 110.019 108.800 0.006 0.000 2.176 399 G HA2 -0.286 3.671 3.960 -0.006 0.000 0.252 399 G HA3 -0.286 3.671 3.960 -0.006 0.000 0.252 399 G C 0.768 175.670 174.900 0.003 0.000 1.024 399 G CA 0.532 45.634 45.100 0.004 0.000 0.755 399 G HN 0.342 nan 8.290 nan 0.000 0.507 400 L N -0.578 120.650 121.223 0.008 0.000 2.567 400 L HA 0.374 4.711 4.340 -0.006 0.000 0.225 400 L C 2.342 179.226 176.870 0.025 0.000 1.119 400 L CA 0.875 55.721 54.840 0.010 0.000 0.871 400 L CB -0.042 42.018 42.059 0.001 0.000 1.036 400 L HN 0.994 nan 8.230 nan 0.000 0.459 401 G N 0.393 109.220 108.800 0.044 0.000 2.195 401 G HA2 -0.255 3.702 3.960 -0.006 0.000 0.246 401 G HA3 -0.255 3.702 3.960 -0.006 0.000 0.246 401 G C 0.222 175.168 174.900 0.077 0.000 0.984 401 G CA -0.157 44.979 45.100 0.059 0.000 0.633 401 G HN 0.194 nan 8.290 nan 0.000 0.525 402 L N 2.259 123.518 121.223 0.061 0.000 2.379 402 L HA 0.631 4.967 4.340 -0.006 0.000 0.269 402 L C -1.683 175.215 176.870 0.047 0.000 1.084 402 L CA -2.186 52.682 54.840 0.047 0.000 0.802 402 L CB 1.670 43.747 42.059 0.030 0.000 1.175 402 L HN 0.027 nan 8.230 nan 0.000 0.448 403 P HA 0.389 nan 4.420 nan 0.000 0.287 403 P C -1.484 175.727 177.300 -0.149 0.000 1.292 403 P CA -0.730 62.306 63.100 -0.106 0.000 0.879 403 P CB 1.902 33.471 31.700 -0.219 0.000 1.214 404 A N 0.798 123.602 122.820 -0.027 0.000 2.327 404 A HA 0.530 4.846 4.320 -0.006 0.000 0.283 404 A C -0.940 176.567 177.584 -0.128 0.000 1.127 404 A CA -0.188 51.873 52.037 0.040 0.000 0.810 404 A CB -0.299 18.852 19.000 0.251 0.000 1.066 404 A HN 0.440 nan 8.150 nan 0.000 0.492 405 Y N 0.158 120.397 120.300 -0.103 0.000 2.360 405 Y HA 0.547 5.094 4.550 -0.006 0.000 0.337 405 Y C -0.789 175.080 175.900 -0.051 0.000 1.039 405 Y CA -0.026 58.118 58.100 0.074 0.000 1.109 405 Y CB 1.440 39.990 38.460 0.149 0.000 1.201 405 Y HN 0.577 nan 8.280 nan 0.000 0.458 406 Y N 1.019 121.640 120.300 0.535 0.000 2.425 406 Y HA 0.287 4.834 4.550 -0.005 0.000 0.344 406 Y C -0.265 175.577 175.900 -0.097 0.000 0.969 406 Y CA -1.353 56.882 58.100 0.226 0.000 1.052 406 Y CB 1.596 40.176 38.460 0.200 0.000 1.215 406 Y HN 0.524 nan 8.280 nan 0.000 0.451 407 N N 2.235 120.529 118.700 -0.677 0.000 2.437 407 N HA 0.102 4.839 4.740 -0.006 0.000 0.243 407 N C 0.145 175.414 175.510 -0.402 0.000 1.041 407 N CA 0.043 52.533 53.050 -0.933 0.000 0.940 407 N CB 0.653 38.063 38.487 -1.795 0.000 1.133 407 N HN 0.603 nan 8.380 nan 0.000 0.506 408 D N 1.766 122.137 120.400 -0.049 0.000 2.182 408 D HA -0.143 4.494 4.640 -0.006 0.000 0.201 408 D C 1.094 177.377 176.300 -0.029 0.000 0.986 408 D CA 1.132 55.170 54.000 0.063 0.000 0.847 408 D CB 0.319 41.232 40.800 0.187 0.000 0.942 408 D HN 0.600 nan 8.370 nan 0.000 0.467 409 E N -0.035 120.157 120.200 -0.013 0.000 2.204 409 E HA -0.091 4.256 4.350 -0.006 0.000 0.195 409 E C 2.163 178.736 176.600 -0.045 0.000 0.990 409 E CA 0.384 56.797 56.400 0.022 0.000 0.821 409 E CB -0.023 29.714 29.700 0.062 0.000 0.750 409 E HN 0.238 nan 8.360 nan 0.000 0.477 410 V N 0.704 120.470 119.914 -0.246 0.000 2.581 410 V HA -0.045 4.072 4.120 -0.006 0.000 0.240 410 V C 2.304 178.182 176.094 -0.359 0.000 1.054 410 V CA 0.507 62.565 62.300 -0.403 0.000 1.076 410 V CB -0.195 31.233 31.823 -0.659 0.000 0.748 410 V HN 0.115 nan 8.190 nan 0.000 0.474 411 I N 0.128 120.402 120.570 -0.495 0.000 2.163 411 I HA -0.276 3.891 4.170 -0.006 0.000 0.243 411 I C 2.335 178.241 176.117 -0.351 0.000 1.085 411 I CA 1.874 62.848 61.300 -0.542 0.000 1.347 411 I CB -0.345 37.065 38.000 -0.983 0.000 1.044 411 I HN 0.238 nan 8.210 nan 0.000 0.408 412 I N 0.774 121.195 120.570 -0.249 0.000 2.127 412 I HA -0.227 3.939 4.170 -0.006 0.000 0.241 412 I C -0.289 175.812 176.117 -0.026 0.000 1.075 412 I CA 1.920 63.155 61.300 -0.108 0.000 1.334 412 I CB -1.752 36.234 38.000 -0.023 0.000 1.040 412 I HN 0.152 nan 8.210 nan 0.000 0.405 413 P HA -0.175 nan 4.420 nan 0.000 0.215 413 P C 1.482 178.868 177.300 0.143 0.000 1.153 413 P CA 1.878 65.052 63.100 0.124 0.000 0.853 413 P CB -0.050 31.798 31.700 0.246 0.000 0.788 414 A N -0.702 122.224 122.820 0.177 0.000 1.908 414 A HA -0.180 4.137 4.320 -0.006 0.000 0.218 414 A C 2.205 179.816 177.584 0.045 0.000 1.181 414 A CA 1.537 53.676 52.037 0.171 0.000 0.627 414 A CB -1.655 17.434 19.000 0.147 0.000 0.818 414 A HN 0.125 nan 8.150 nan 0.000 0.445 415 L N -0.733 120.469 121.223 -0.034 0.000 2.109 415 L HA -0.110 4.227 4.340 -0.006 0.000 0.207 415 L C 2.465 179.313 176.870 -0.036 0.000 1.086 415 L CA 0.768 55.559 54.840 -0.082 0.000 0.760 415 L CB -0.464 41.513 42.059 -0.137 0.000 0.910 415 L HN 0.232 nan 8.230 nan 0.000 0.437 416 V N -0.111 119.801 119.914 -0.004 0.000 2.490 416 V HA -0.250 3.866 4.120 -0.006 0.000 0.250 416 V C 2.605 178.723 176.094 0.040 0.000 1.061 416 V CA 1.984 64.296 62.300 0.021 0.000 1.064 416 V CB -0.555 31.286 31.823 0.030 0.000 0.670 416 V HN 0.630 nan 8.190 nan 0.000 0.461 417 S N -0.278 115.450 115.700 0.047 0.000 2.515 417 S HA -0.061 4.405 4.470 -0.006 0.000 0.231 417 S C 1.773 176.413 174.600 0.067 0.000 0.987 417 S CA 0.462 58.694 58.200 0.053 0.000 0.936 417 S CB -0.229 63.005 63.200 0.056 0.000 0.766 417 S HN 0.451 nan 8.310 nan 0.000 0.528 418 R N 0.647 121.188 120.500 0.068 0.000 2.317 418 R HA 0.294 4.630 4.340 -0.006 0.000 0.208 418 R C 1.516 177.939 176.300 0.205 0.000 0.914 418 R CA 0.624 56.801 56.100 0.129 0.000 1.060 418 R CB -0.151 30.174 30.300 0.041 0.000 1.015 418 R HN 0.655 nan 8.270 nan 0.000 0.498 419 G N 0.186 109.064 108.800 0.131 0.000 2.211 419 G HA2 -0.187 3.770 3.960 -0.006 0.000 0.201 419 G HA3 -0.187 3.770 3.960 -0.006 0.000 0.201 419 G C 0.116 175.110 174.900 0.156 0.000 0.997 419 G CA -0.484 44.710 45.100 0.156 0.000 0.652 419 G HN 0.135 nan 8.290 nan 0.000 0.500 420 L N 2.491 123.721 121.223 0.012 0.000 2.417 420 L HA 0.487 4.823 4.340 -0.006 0.000 0.268 420 L C 1.583 178.499 176.870 0.077 0.000 1.158 420 L CA 0.000 54.802 54.840 -0.064 0.000 0.819 420 L CB 0.619 42.519 42.059 -0.265 0.000 1.112 420 L HN 0.388 nan 8.230 nan 0.000 0.458 421 T N -1.040 113.607 114.554 0.154 0.000 2.813 421 T HA 0.083 4.430 4.350 -0.006 0.000 0.297 421 T C 0.968 175.712 174.700 0.073 0.000 1.036 421 T CA -0.684 61.484 62.100 0.114 0.000 1.044 421 T CB 1.081 70.025 68.868 0.127 0.000 0.993 421 T HN 0.485 nan 8.240 nan 0.000 0.535 422 L N 0.600 121.857 121.223 0.056 0.000 2.131 422 L HA 0.021 4.358 4.340 -0.006 0.000 0.210 422 L C 2.345 179.237 176.870 0.037 0.000 1.092 422 L CA 1.805 56.669 54.840 0.039 0.000 0.759 422 L CB -1.191 40.887 42.059 0.033 0.000 0.903 422 L HN 0.777 nan 8.230 nan 0.000 0.435 423 E N -0.288 119.940 120.200 0.048 0.000 2.072 423 E HA -0.172 4.174 4.350 -0.006 0.000 0.191 423 E C 1.939 178.575 176.600 0.061 0.000 0.985 423 E CA 1.345 57.772 56.400 0.044 0.000 0.801 423 E CB -0.274 29.455 29.700 0.049 0.000 0.750 423 E HN 0.484 nan 8.360 nan 0.000 0.452 424 D N -0.031 120.425 120.400 0.092 0.000 2.117 424 D HA -0.078 4.558 4.640 -0.006 0.000 0.198 424 D C 1.843 178.193 176.300 0.084 0.000 0.982 424 D CA 1.389 55.459 54.000 0.117 0.000 0.828 424 D CB -0.298 40.620 40.800 0.196 0.000 0.967 424 D HN 0.184 nan 8.370 nan 0.000 0.464 425 A N 1.041 123.892 122.820 0.052 0.000 1.908 425 A HA -0.191 4.125 4.320 -0.006 0.000 0.218 425 A C 2.148 179.808 177.584 0.126 0.000 1.181 425 A CA 1.298 53.363 52.037 0.047 0.000 0.627 425 A CB -0.510 18.492 19.000 0.003 0.000 0.818 425 A HN 0.128 nan 8.150 nan 0.000 0.445 426 R N -0.931 119.610 120.500 0.068 0.000 2.193 426 R HA -0.110 4.226 4.340 -0.006 0.000 0.229 426 R C 0.588 176.892 176.300 0.006 0.000 1.110 426 R CA 1.263 57.380 56.100 0.029 0.000 0.988 426 R CB -0.177 30.095 30.300 -0.046 0.000 0.871 426 R HN 0.500 nan 8.270 nan 0.000 0.458 427 D N -0.095 120.329 120.400 0.040 0.000 2.427 427 D HA -0.012 4.624 4.640 -0.006 0.000 0.224 427 D C -0.479 175.831 176.300 0.016 0.000 1.157 427 D CA -0.465 53.535 54.000 -0.000 0.000 0.828 427 D CB 0.056 40.880 40.800 0.039 0.000 0.974 427 D HN 0.134 nan 8.370 nan 0.000 0.498 428 Y N -1.040 119.241 120.300 -0.032 0.000 2.426 428 Y HA 0.544 5.090 4.550 -0.006 0.000 0.344 428 Y C 0.571 176.450 175.900 -0.035 0.000 1.256 428 Y CA -0.644 57.436 58.100 -0.033 0.000 1.451 428 Y CB 0.733 39.151 38.460 -0.071 0.000 1.342 428 Y HN -0.107 nan 8.280 nan 0.000 0.600 429 G N 2.683 111.506 108.800 0.039 0.000 2.658 429 G HA2 0.612 4.568 3.960 -0.006 0.000 0.292 429 G HA3 0.612 4.568 3.960 -0.006 0.000 0.292 429 G C -1.749 173.167 174.900 0.026 0.000 1.320 429 G CA -1.157 43.908 45.100 -0.058 0.000 0.933 429 G HN 0.615 nan 8.290 nan 0.000 0.476 430 I N 0.572 121.088 120.570 -0.090 0.000 2.392 430 I HA 0.411 4.577 4.170 -0.006 0.000 0.295 430 I C -0.622 175.437 176.117 -0.097 0.000 0.985 430 I CA -0.787 60.416 61.300 -0.161 0.000 1.221 430 I CB 1.488 39.221 38.000 -0.445 0.000 1.366 430 I HN 0.135 nan 8.210 nan 0.000 0.467 431 I N 4.280 124.770 120.570 -0.134 0.000 2.359 431 I HA 0.562 4.729 4.170 -0.006 0.000 0.294 431 I C 1.044 177.112 176.117 -0.082 0.000 0.987 431 I CA 0.539 61.783 61.300 -0.093 0.000 1.225 431 I CB 1.102 39.013 38.000 -0.149 0.000 1.366 431 I HN 0.880 nan 8.210 nan 0.000 0.466 432 G N 4.687 113.462 108.800 -0.042 0.000 2.686 432 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.329 432 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.329 432 G C 1.166 176.094 174.900 0.048 0.000 1.187 432 G CA 0.695 45.788 45.100 -0.011 0.000 0.965 432 G HN 0.633 nan 8.290 nan 0.000 0.549 433 C N -0.661 118.585 119.300 -0.090 0.000 2.668 433 C HA 0.457 4.914 4.460 -0.006 0.000 0.283 433 C C 2.382 177.340 174.990 -0.054 0.000 1.317 433 C CA 2.273 61.243 59.018 -0.080 0.000 1.696 433 C CB -0.650 26.878 27.740 -0.355 0.000 2.138 433 C HN 1.451 nan 8.230 nan 0.000 0.520 434 V N -1.778 118.028 119.914 -0.181 0.000 3.537 434 V HA 0.331 4.448 4.120 -0.006 0.000 0.315 434 V C -0.826 175.329 176.094 0.101 0.000 1.541 434 V CA -0.109 62.248 62.300 0.096 0.000 1.160 434 V CB -0.815 31.047 31.823 0.067 0.000 0.998 434 V HN 0.352 nan 8.190 nan 0.000 0.473 435 E N 3.914 124.080 120.200 -0.058 0.000 2.129 435 E HA 0.473 4.819 4.350 -0.006 0.000 0.283 435 E C -2.740 173.722 176.600 -0.230 0.000 1.080 435 E CA -1.660 54.679 56.400 -0.102 0.000 0.867 435 E CB 0.889 30.497 29.700 -0.153 0.000 1.056 435 E HN 0.414 nan 8.360 nan 0.000 0.404 436 P HA 0.117 nan 4.420 nan 0.000 0.282 436 P C -1.101 176.145 177.300 -0.091 0.000 1.249 436 P CA -0.604 62.451 63.100 -0.075 0.000 0.806 436 P CB 0.907 32.533 31.700 -0.123 0.000 0.984 437 Q N 0.024 119.838 119.800 0.023 0.000 2.633 437 Q HA 0.501 4.838 4.340 -0.006 0.000 0.289 437 Q C -1.466 174.624 176.000 0.150 0.000 0.940 437 Q CA -1.210 54.655 55.803 0.104 0.000 0.785 437 Q CB 0.952 29.826 28.738 0.226 0.000 1.467 437 Q HN 0.014 nan 8.270 nan 0.000 0.401 438 K N 2.030 122.524 120.400 0.157 0.000 2.284 438 K HA 0.429 4.745 4.320 -0.006 0.000 0.287 438 K C -2.591 174.135 176.600 0.209 0.000 1.081 438 K CA -1.822 54.573 56.287 0.179 0.000 0.910 438 K CB 0.803 33.421 32.500 0.196 0.000 1.088 438 K HN 0.365 nan 8.250 nan 0.000 0.478 439 P HA 0.080 nan 4.420 nan 0.000 0.267 439 P C 0.347 177.733 177.300 0.143 0.000 1.200 439 P CA 0.692 63.895 63.100 0.171 0.000 0.772 439 P CB 0.723 32.538 31.700 0.192 0.000 0.855 440 G N 1.724 110.582 108.800 0.097 0.000 2.189 440 G HA2 -0.318 3.638 3.960 -0.006 0.000 0.267 440 G HA3 -0.318 3.638 3.960 -0.006 0.000 0.267 440 G C 0.618 175.556 174.900 0.063 0.000 0.975 440 G CA 0.492 45.620 45.100 0.048 0.000 0.644 440 G HN 0.598 nan 8.290 nan 0.000 0.537 441 K N -0.516 119.959 120.400 0.126 0.000 2.553 441 K HA 0.202 4.518 4.320 -0.006 0.000 0.205 441 K C -0.059 176.654 176.600 0.188 0.000 1.168 441 K CA 0.363 56.724 56.287 0.123 0.000 1.043 441 K CB 1.252 33.856 32.500 0.174 0.000 0.967 441 K HN 0.288 nan 8.250 nan 0.000 0.585 442 T N 0.659 115.340 114.554 0.212 0.000 2.907 442 T HA 0.294 4.641 4.350 -0.006 0.000 0.292 442 T C -1.243 173.551 174.700 0.156 0.000 1.043 442 T CA -0.637 61.613 62.100 0.250 0.000 1.003 442 T CB 2.411 71.505 68.868 0.376 0.000 1.084 442 T HN -0.069 nan 8.240 nan 0.000 0.483 443 E N 0.725 120.990 120.200 0.109 0.000 2.795 443 E HA 0.493 4.839 4.350 -0.006 0.000 0.226 443 E C 0.855 177.486 176.600 0.051 0.000 1.088 443 E CA -0.527 55.908 56.400 0.058 0.000 0.812 443 E CB -0.076 29.608 29.700 -0.026 0.000 1.328 443 E HN 0.772 nan 8.360 nan 0.000 0.410 444 G N 1.928 110.749 108.800 0.034 0.000 2.683 444 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.213 444 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.213 444 G C -0.116 174.631 174.900 -0.255 0.000 1.142 444 G CA -0.169 44.770 45.100 -0.268 0.000 0.793 444 G HN 0.620 nan 8.290 nan 0.000 0.534 445 W N 1.068 122.164 121.300 -0.340 0.000 6.351 445 W HA -0.167 4.490 4.660 -0.005 0.000 0.403 445 W C 0.814 177.261 176.519 -0.121 0.000 1.540 445 W CA -0.191 57.045 57.345 -0.182 0.000 1.055 445 W CB -2.407 26.952 29.460 -0.169 0.000 2.721 445 W HN 0.438 nan 8.180 nan 0.000 1.542 446 H N -0.827 118.361 119.070 0.196 0.000 2.568 446 H HA -0.043 4.510 4.556 -0.006 0.000 0.281 446 H C 1.041 176.445 175.328 0.127 0.000 1.028 446 H CA 1.740 57.902 56.048 0.190 0.000 1.199 446 H CB 0.216 30.142 29.762 0.274 0.000 1.352 446 H HN 0.183 nan 8.280 nan 0.000 0.605 447 D N -0.599 119.744 120.400 -0.095 0.000 3.285 447 D HA -0.003 4.634 4.640 -0.006 0.000 0.273 447 D C 0.843 176.647 176.300 -0.826 0.000 1.295 447 D CA 0.029 53.826 54.000 -0.339 0.000 0.762 447 D CB -0.026 40.693 40.800 -0.134 0.000 1.379 447 D HN 0.070 nan 8.370 nan 0.000 0.612 448 S N -0.425 114.945 115.700 -0.549 0.000 2.522 448 S HA 0.522 4.989 4.470 -0.006 0.000 0.227 448 S C 0.903 175.257 174.600 -0.410 0.000 0.986 448 S CA 0.493 58.346 58.200 -0.577 0.000 0.929 448 S CB 0.393 63.657 63.200 0.107 0.000 0.769 448 S HN 0.544 nan 8.310 nan 0.000 0.529 449 A N -0.205 122.377 122.820 -0.398 0.000 2.549 449 A HA 0.645 4.962 4.320 -0.006 0.000 0.291 449 A C -1.868 175.515 177.584 -0.336 0.000 1.034 449 A CA -0.910 50.990 52.037 -0.228 0.000 0.655 449 A CB 0.174 19.185 19.000 0.018 0.000 1.299 449 A HN 0.293 nan 8.150 nan 0.000 0.427 450 F N 0.264 120.278 119.950 0.107 0.000 2.493 450 F HA 0.639 5.163 4.527 -0.005 0.000 0.329 450 F C -0.549 175.502 175.800 0.418 0.000 1.126 450 F CA -0.348 57.726 58.000 0.123 0.000 0.937 450 F CB 2.013 40.927 39.000 -0.144 0.000 1.146 450 F HN 0.573 nan 8.300 nan 0.000 0.442 451 F N 4.329 124.505 119.950 0.376 0.000 2.444 451 F HA 0.389 4.912 4.527 -0.006 0.000 0.342 451 F C -0.183 175.623 175.800 0.010 0.000 1.121 451 F CA -0.769 57.340 58.000 0.183 0.000 0.997 451 F CB 0.886 39.902 39.000 0.027 0.000 1.130 451 F HN 0.320 nan 8.300 nan 0.000 0.454 452 N N 6.935 125.218 118.700 -0.695 0.000 2.439 452 N HA 0.139 4.876 4.740 -0.006 0.000 0.243 452 N C 0.775 176.004 175.510 -0.468 0.000 1.088 452 N CA 0.148 52.739 53.050 -0.765 0.000 0.940 452 N CB 0.636 38.291 38.487 -1.387 0.000 1.180 452 N HN 0.867 nan 8.380 nan 0.000 0.505 453 L N 2.569 123.719 121.223 -0.121 0.000 2.093 453 L HA -0.098 4.238 4.340 -0.006 0.000 0.208 453 L C 2.303 179.174 176.870 0.002 0.000 1.085 453 L CA 1.149 56.008 54.840 0.031 0.000 0.755 453 L CB -0.360 41.730 42.059 0.051 0.000 0.904 453 L HN 0.514 nan 8.230 nan 0.000 0.435 454 A N 0.127 122.910 122.820 -0.061 0.000 1.972 454 A HA -0.245 4.071 4.320 -0.006 0.000 0.219 454 A C 2.354 179.881 177.584 -0.096 0.000 1.169 454 A CA 1.671 53.681 52.037 -0.044 0.000 0.635 454 A CB -0.478 18.488 19.000 -0.057 0.000 0.810 454 A HN 0.256 nan 8.150 nan 0.000 0.446 455 R N -0.207 120.158 120.500 -0.225 0.000 2.120 455 R HA -0.048 4.288 4.340 -0.006 0.000 0.234 455 R C 1.653 177.823 176.300 -0.218 0.000 1.123 455 R CA 1.295 57.219 56.100 -0.292 0.000 0.975 455 R CB -0.377 29.621 30.300 -0.503 0.000 0.866 455 R HN 0.485 nan 8.270 nan 0.000 0.446 456 I N -0.324 120.165 120.570 -0.136 0.000 2.353 456 I HA -0.157 4.009 4.170 -0.006 0.000 0.248 456 I C 2.008 178.166 176.117 0.067 0.000 1.119 456 I CA 0.892 62.176 61.300 -0.027 0.000 1.417 456 I CB -0.868 37.160 38.000 0.047 0.000 1.078 456 I HN -0.013 nan 8.210 nan 0.000 0.421 457 V N 0.840 120.829 119.914 0.125 0.000 2.343 457 V HA -0.267 3.849 4.120 -0.006 0.000 0.247 457 V C 2.556 178.674 176.094 0.039 0.000 1.051 457 V CA 1.881 64.264 62.300 0.138 0.000 1.036 457 V CB -0.622 31.282 31.823 0.136 0.000 0.654 457 V HN 0.438 nan 8.190 nan 0.000 0.451 458 E N -0.262 119.930 120.200 -0.013 0.000 2.072 458 E HA -0.203 4.143 4.350 -0.006 0.000 0.191 458 E C 2.139 178.712 176.600 -0.044 0.000 0.985 458 E CA 1.020 57.394 56.400 -0.045 0.000 0.801 458 E CB -0.002 29.647 29.700 -0.085 0.000 0.750 458 E HN 0.333 nan 8.360 nan 0.000 0.452 459 L N 0.784 121.978 121.223 -0.049 0.000 2.217 459 L HA -0.084 4.253 4.340 -0.006 0.000 0.211 459 L C 2.296 179.161 176.870 -0.009 0.000 1.107 459 L CA 1.520 56.350 54.840 -0.015 0.000 0.783 459 L CB -1.214 40.850 42.059 0.008 0.000 0.919 459 L HN 0.217 nan 8.230 nan 0.000 0.442 460 T N -0.278 114.245 114.554 -0.052 0.000 2.777 460 T HA -0.075 4.272 4.350 -0.006 0.000 0.266 460 T C 2.052 176.656 174.700 -0.160 0.000 1.040 460 T CA 0.987 62.996 62.100 -0.150 0.000 1.141 460 T CB -0.014 68.647 68.868 -0.344 0.000 0.868 460 T HN 0.185 nan 8.240 nan 0.000 0.444 461 I N 1.495 121.970 120.570 -0.158 0.000 2.394 461 I HA -0.089 4.077 4.170 -0.006 0.000 0.251 461 I C 1.631 177.743 176.117 -0.009 0.000 1.136 461 I CA 0.899 62.051 61.300 -0.246 0.000 1.425 461 I CB -0.167 37.693 38.000 -0.234 0.000 1.079 461 I HN 0.177 nan 8.210 nan 0.000 0.425 462 N N 0.421 119.139 118.700 0.029 0.000 2.235 462 N HA 0.064 4.801 4.740 -0.006 0.000 0.209 462 N C 0.063 175.648 175.510 0.125 0.000 1.122 462 N CA 0.170 53.280 53.050 0.101 0.000 0.845 462 N CB 0.663 39.218 38.487 0.113 0.000 1.004 462 N HN -0.003 nan 8.380 nan 0.000 0.499 463 S N -0.071 115.682 115.700 0.088 0.000 3.628 463 S HA -0.179 4.287 4.470 -0.006 0.000 0.373 463 S C 1.249 175.907 174.600 0.098 0.000 0.968 463 S CA 0.713 58.962 58.200 0.081 0.000 1.215 463 S CB -1.639 61.610 63.200 0.082 0.000 0.912 463 S HN 0.760 nan 8.310 nan 0.000 0.495 464 G N -0.259 108.595 108.800 0.090 0.000 2.196 464 G HA2 -0.348 3.609 3.960 -0.006 0.000 0.268 464 G HA3 -0.348 3.609 3.960 -0.006 0.000 0.268 464 G C -0.040 174.938 174.900 0.130 0.000 0.975 464 G CA 0.553 45.711 45.100 0.097 0.000 0.648 464 G HN 0.921 nan 8.290 nan 0.000 0.538 465 F N 1.784 121.733 119.950 -0.001 0.000 2.411 465 F HA 0.600 5.123 4.527 -0.006 0.000 0.355 465 F C 0.027 175.819 175.800 -0.014 0.000 1.117 465 F CA -0.939 57.058 58.000 -0.006 0.000 1.139 465 F CB 1.348 40.346 39.000 -0.003 0.000 1.120 465 F HN 0.106 nan 8.300 nan 0.000 0.493 466 D N 5.063 125.200 120.400 -0.438 0.000 2.863 466 D HA 0.379 5.016 4.640 -0.006 0.000 0.245 466 D C -0.230 175.817 176.300 -0.422 0.000 1.211 466 D CA -0.258 53.560 54.000 -0.303 0.000 0.888 466 D CB 1.108 41.789 40.800 -0.197 0.000 1.483 466 D HN 0.641 nan 8.370 nan 0.000 0.533 467 K N 2.097 122.339 120.400 -0.262 0.000 7.465 467 K HA -0.302 4.014 4.320 -0.006 0.000 0.355 467 K C -0.163 176.287 176.600 -0.250 0.000 0.642 467 K CA 1.769 57.936 56.287 -0.200 0.000 1.228 467 K CB -1.026 31.364 32.500 -0.183 0.000 0.788 467 K HN 0.583 nan 8.250 nan 0.000 0.961 468 N N 1.665 120.164 118.700 -0.336 0.000 2.536 468 N HA 0.145 4.881 4.740 -0.006 0.000 0.286 468 N C -1.699 173.590 175.510 -0.369 0.000 1.577 468 N CA -0.208 52.695 53.050 -0.245 0.000 0.883 468 N CB 0.665 39.124 38.487 -0.047 0.000 1.390 468 N HN 0.300 nan 8.380 nan 0.000 0.491 469 K N -1.198 118.670 120.400 -0.886 0.000 2.610 469 K HA 0.244 4.561 4.320 -0.006 0.000 0.278 469 K C -1.563 174.685 176.600 -0.586 0.000 0.964 469 K CA -0.967 55.011 56.287 -0.514 0.000 0.859 469 K CB 1.057 33.426 32.500 -0.218 0.000 1.434 469 K HN -0.266 nan 8.250 nan 0.000 0.410 470 Q N 2.557 122.296 119.800 -0.101 0.000 2.369 470 Q HA 0.241 4.578 4.340 -0.006 0.000 0.247 470 Q C 0.365 176.344 176.000 -0.034 0.000 1.083 470 Q CA -0.131 55.698 55.803 0.043 0.000 0.905 470 Q CB 0.390 29.216 28.738 0.148 0.000 1.305 470 Q HN 0.735 nan 8.270 nan 0.000 0.465 471 I N 0.061 120.609 120.570 -0.037 0.000 3.645 471 I HA 0.487 4.654 4.170 -0.006 0.000 0.300 471 I C 0.813 176.973 176.117 0.071 0.000 1.260 471 I CA -0.065 61.258 61.300 0.039 0.000 1.365 471 I CB 0.540 38.586 38.000 0.075 0.000 1.077 471 I HN 0.434 nan 8.210 nan 0.000 0.439 472 G N 1.034 109.835 108.800 0.001 0.000 2.788 472 G HA2 0.621 4.578 3.960 -0.006 0.000 0.293 472 G HA3 0.621 4.578 3.960 -0.006 0.000 0.293 472 G C -2.992 171.677 174.900 -0.384 0.000 1.305 472 G CA -1.625 43.323 45.100 -0.252 0.000 1.005 472 G HN -0.089 nan 8.290 nan 0.000 0.496 473 P HA 0.132 nan 4.420 nan 0.000 0.268 473 P C -0.471 176.752 177.300 -0.129 0.000 1.208 473 P CA -0.038 62.872 63.100 -0.317 0.000 0.777 473 P CB 0.602 32.152 31.700 -0.250 0.000 0.875 474 K N 2.177 122.529 120.400 -0.080 0.000 2.142 474 K HA 0.160 4.477 4.320 -0.006 0.000 0.250 474 K C -0.132 176.459 176.600 -0.015 0.000 1.148 474 K CA -0.260 56.014 56.287 -0.022 0.000 1.040 474 K CB -0.568 31.927 32.500 -0.010 0.000 1.569 474 K HN 0.503 nan 8.250 nan 0.000 0.361 475 T N -0.198 114.351 114.554 -0.009 0.000 2.828 475 T HA 0.012 4.359 4.350 -0.006 0.000 0.290 475 T C 0.321 175.037 174.700 0.026 0.000 1.019 475 T CA -0.813 61.286 62.100 -0.002 0.000 1.031 475 T CB 1.053 69.913 68.868 -0.013 0.000 1.001 475 T HN 0.600 nan 8.240 nan 0.000 0.531 476 Q N 1.455 121.275 119.800 0.034 0.000 2.485 476 Q HA -0.169 4.168 4.340 -0.006 0.000 0.348 476 Q C 0.160 176.223 176.000 0.105 0.000 1.097 476 Q CA 0.015 55.855 55.803 0.062 0.000 1.079 476 Q CB 0.238 29.019 28.738 0.071 0.000 1.108 476 Q HN 0.667 nan 8.270 nan 0.000 0.400 477 N N 4.230 122.990 118.700 0.099 0.000 2.434 477 N HA -0.101 4.636 4.740 -0.006 0.000 0.268 477 N C 0.398 176.039 175.510 0.217 0.000 1.256 477 N CA 0.343 53.470 53.050 0.128 0.000 0.914 477 N CB 0.159 38.689 38.487 0.071 0.000 1.088 477 N HN 0.744 nan 8.380 nan 0.000 0.478 478 F N 3.853 123.866 119.950 0.105 0.000 2.115 478 F HA -0.280 4.244 4.527 -0.006 0.000 0.300 478 F C 1.651 177.540 175.800 0.148 0.000 1.092 478 F CA 1.457 59.561 58.000 0.173 0.000 1.245 478 F CB 0.386 39.502 39.000 0.193 0.000 0.995 478 F HN 0.610 nan 8.300 nan 0.000 0.481 479 E N 0.075 120.273 120.200 -0.003 0.000 2.209 479 E HA -0.219 4.128 4.350 -0.006 0.000 0.196 479 E C 1.350 177.894 176.600 -0.093 0.000 0.993 479 E CA 1.490 57.805 56.400 -0.141 0.000 0.819 479 E CB -0.139 29.531 29.700 -0.049 0.000 0.745 479 E HN 0.595 nan 8.360 nan 0.000 0.477 480 E N -0.244 119.954 120.200 -0.003 0.000 2.444 480 E HA 0.118 4.464 4.350 -0.006 0.000 0.191 480 E C -0.113 176.527 176.600 0.066 0.000 1.041 480 E CA -0.219 56.194 56.400 0.021 0.000 0.883 480 E CB 0.273 29.993 29.700 0.033 0.000 1.024 480 E HN 0.241 nan 8.360 nan 0.000 0.470 481 M N 0.892 120.553 119.600 0.101 0.000 2.211 481 M HA 0.142 4.618 4.480 -0.006 0.000 0.356 481 M C 0.840 177.308 176.300 0.280 0.000 1.216 481 M CA 0.514 55.950 55.300 0.228 0.000 1.134 481 M CB 0.908 33.767 32.600 0.432 0.000 1.564 481 M HN -0.137 nan 8.290 nan 0.000 0.463 482 K N 0.469 121.026 120.400 0.261 0.000 2.412 482 K HA 0.142 4.458 4.320 -0.006 0.000 0.202 482 K C -0.043 176.751 176.600 0.323 0.000 1.102 482 K CA -0.004 56.443 56.287 0.266 0.000 1.027 482 K CB 0.803 33.383 32.500 0.133 0.000 0.931 482 K HN 0.759 nan 8.250 nan 0.000 0.557 483 S N -1.372 114.398 115.700 0.116 0.000 2.618 483 S HA 0.274 4.741 4.470 -0.006 0.000 0.277 483 S C 0.141 174.254 174.600 -0.813 0.000 1.138 483 S CA -0.861 57.237 58.200 -0.169 0.000 0.844 483 S CB 0.838 64.014 63.200 -0.038 0.000 1.127 483 S HN 0.047 nan 8.310 nan 0.000 0.474 484 F N 1.622 121.010 119.950 -0.937 0.000 2.234 484 F HA 0.068 4.591 4.527 -0.006 0.000 0.299 484 F C 1.385 177.018 175.800 -0.278 0.000 1.087 484 F CA 1.496 59.013 58.000 -0.805 0.000 1.340 484 F CB -0.659 38.120 39.000 -0.368 0.000 1.031 484 F HN 0.729 nan 8.300 nan 0.000 0.500 485 D N 0.192 120.469 120.400 -0.205 0.000 2.149 485 D HA -0.184 4.453 4.640 -0.006 0.000 0.198 485 D C 2.083 178.289 176.300 -0.158 0.000 0.990 485 D CA 1.647 55.548 54.000 -0.166 0.000 0.839 485 D CB -0.200 40.565 40.800 -0.059 0.000 0.948 485 D HN 0.438 nan 8.370 nan 0.000 0.460 486 E N -0.765 119.362 120.200 -0.120 0.000 2.150 486 E HA -0.144 4.203 4.350 -0.006 0.000 0.193 486 E C 1.649 178.243 176.600 -0.011 0.000 0.985 486 E CA 0.340 56.719 56.400 -0.035 0.000 0.814 486 E CB -0.098 29.621 29.700 0.031 0.000 0.752 486 E HN 0.292 nan 8.360 nan 0.000 0.466 487 F N 0.983 120.797 119.950 -0.227 0.000 2.113 487 F HA -0.178 4.346 4.527 -0.006 0.000 0.297 487 F C 2.135 177.795 175.800 -0.233 0.000 1.103 487 F CA 1.159 59.056 58.000 -0.171 0.000 1.248 487 F CB 0.054 38.923 39.000 -0.219 0.000 0.999 487 F HN -0.048 nan 8.300 nan 0.000 0.475 488 M N 0.366 119.775 119.600 -0.318 0.000 2.213 488 M HA -0.178 4.298 4.480 -0.006 0.000 0.263 488 M C 1.966 178.210 176.300 -0.093 0.000 1.062 488 M CA 1.533 56.678 55.300 -0.259 0.000 1.105 488 M CB -1.119 31.289 32.600 -0.320 0.000 1.385 488 M HN 0.159 nan 8.290 nan 0.000 0.417 489 K N -0.200 120.138 120.400 -0.104 0.000 2.097 489 K HA -0.010 4.307 4.320 -0.006 0.000 0.205 489 K C 2.054 178.617 176.600 -0.061 0.000 1.050 489 K CA 1.313 57.565 56.287 -0.058 0.000 0.938 489 K CB -0.146 32.326 32.500 -0.047 0.000 0.718 489 K HN 0.274 nan 8.250 nan 0.000 0.442 490 A N 0.610 123.369 122.820 -0.101 0.000 1.968 490 A HA -0.160 4.157 4.320 -0.006 0.000 0.217 490 A C 2.010 179.526 177.584 -0.114 0.000 1.169 490 A CA 0.899 52.872 52.037 -0.107 0.000 0.638 490 A CB -0.569 18.352 19.000 -0.131 0.000 0.812 490 A HN 0.401 nan 8.150 nan 0.000 0.446 491 Y N 0.784 120.888 120.300 -0.327 0.000 2.145 491 Y HA -0.181 4.365 4.550 -0.006 0.000 0.286 491 Y C 2.284 178.126 175.900 -0.096 0.000 1.145 491 Y CA 2.306 60.245 58.100 -0.268 0.000 1.148 491 Y CB -0.229 38.029 38.460 -0.337 0.000 0.981 491 Y HN 0.285 nan 8.280 nan 0.000 0.507 492 K N 0.114 120.462 120.400 -0.087 0.000 2.097 492 K HA -0.126 4.191 4.320 -0.006 0.000 0.205 492 K C 2.190 178.730 176.600 -0.099 0.000 1.050 492 K CA 1.109 57.317 56.287 -0.132 0.000 0.938 492 K CB -0.369 32.112 32.500 -0.031 0.000 0.718 492 K HN 0.390 nan 8.250 nan 0.000 0.442 493 A N 0.936 123.720 122.820 -0.061 0.000 1.930 493 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 493 A C 2.029 179.620 177.584 0.011 0.000 1.175 493 A CA 1.111 53.132 52.037 -0.027 0.000 0.627 493 A CB -0.329 18.654 19.000 -0.029 0.000 0.815 493 A HN 0.343 nan 8.150 nan 0.000 0.443 494 Q N -1.440 118.364 119.800 0.007 0.000 2.083 494 Q HA -0.122 4.215 4.340 -0.006 0.000 0.198 494 Q C 2.060 178.210 176.000 0.251 0.000 0.969 494 Q CA 1.619 57.504 55.803 0.137 0.000 0.838 494 Q CB -0.467 28.340 28.738 0.114 0.000 0.900 494 Q HN 0.680 nan 8.270 nan 0.000 0.436 495 M N 1.373 120.998 119.600 0.042 0.000 2.080 495 M HA -0.205 4.271 4.480 -0.006 0.000 0.260 495 M C 1.967 178.319 176.300 0.087 0.000 1.068 495 M CA 1.881 57.215 55.300 0.057 0.000 1.109 495 M CB -0.342 32.121 32.600 -0.227 0.000 1.342 495 M HN 0.255 nan 8.290 nan 0.000 0.405 496 E N -1.398 118.812 120.200 0.017 0.000 2.058 496 E HA -0.299 4.047 4.350 -0.006 0.000 0.194 496 E C 2.089 178.698 176.600 0.015 0.000 0.997 496 E CA 1.839 58.239 56.400 0.000 0.000 0.801 496 E CB -0.607 29.088 29.700 -0.009 0.000 0.746 496 E HN 0.668 nan 8.360 nan 0.000 0.450 497 Y N 0.059 120.315 120.300 -0.074 0.000 2.097 497 Y HA -0.255 4.292 4.550 -0.006 0.000 0.282 497 Y C 1.875 177.678 175.900 -0.162 0.000 1.152 497 Y CA 2.251 60.243 58.100 -0.178 0.000 1.136 497 Y CB -0.501 37.777 38.460 -0.302 0.000 0.975 497 Y HN 0.079 nan 8.280 nan 0.000 0.498 498 F N -1.411 118.675 119.950 0.228 0.000 2.259 498 F HA -0.125 4.398 4.527 -0.006 0.000 0.298 498 F C 2.343 178.212 175.800 0.115 0.000 1.088 498 F CA 1.107 59.289 58.000 0.304 0.000 1.358 498 F CB -0.863 38.469 39.000 0.553 0.000 1.040 498 F HN -0.124 nan 8.300 nan 0.000 0.505 499 V N 0.254 120.219 119.914 0.084 0.000 2.427 499 V HA -0.272 3.845 4.120 -0.006 0.000 0.248 499 V C 2.540 178.296 176.094 -0.565 0.000 1.051 499 V CA 1.703 63.819 62.300 -0.306 0.000 1.048 499 V CB -0.527 31.059 31.823 -0.395 0.000 0.666 499 V HN 0.268 nan 8.190 nan 0.000 0.456 500 K N -0.589 119.513 120.400 -0.497 0.000 2.032 500 K HA -0.244 4.073 4.320 -0.006 0.000 0.209 500 K C 2.186 178.365 176.600 -0.703 0.000 1.048 500 K CA 1.895 57.782 56.287 -0.667 0.000 0.927 500 K CB -0.255 31.947 32.500 -0.497 0.000 0.712 500 K HN 0.523 nan 8.250 nan 0.000 0.441 501 H N 0.200 119.026 119.070 -0.406 0.000 2.428 501 H HA -0.080 4.472 4.556 -0.006 0.000 0.296 501 H C 2.032 177.182 175.328 -0.296 0.000 1.062 501 H CA 1.459 57.353 56.048 -0.258 0.000 1.350 501 H CB -0.134 29.552 29.762 -0.126 0.000 1.403 501 H HN 0.361 nan 8.280 nan 0.000 0.533 502 M N 0.026 119.278 119.600 -0.580 0.000 2.086 502 M HA -0.173 4.303 4.480 -0.006 0.000 0.261 502 M C 2.247 178.287 176.300 -0.433 0.000 1.067 502 M CA 1.697 56.413 55.300 -0.972 0.000 1.116 502 M CB -0.248 31.665 32.600 -1.144 0.000 1.348 502 M HN 0.171 nan 8.290 nan 0.000 0.407 503 C N -0.190 118.761 119.300 -0.581 0.000 2.446 503 C HA -0.145 4.311 4.460 -0.006 0.000 0.277 503 C C 3.071 177.863 174.990 -0.330 0.000 1.275 503 C CA 0.890 59.527 59.018 -0.634 0.000 1.727 503 C CB -1.556 25.284 27.740 -1.500 0.000 2.010 503 C HN 0.848 nan 8.230 nan 0.000 0.486 504 C N 1.202 120.312 119.300 -0.318 0.000 2.429 504 C HA -0.023 4.434 4.460 -0.006 0.000 0.277 504 C C 3.085 178.090 174.990 0.026 0.000 1.262 504 C CA 1.382 60.331 59.018 -0.115 0.000 1.733 504 C CB -1.409 26.278 27.740 -0.089 0.000 2.010 504 C HN 0.618 nan 8.230 nan 0.000 0.483 505 A N -0.040 122.816 122.820 0.060 0.000 1.902 505 A HA -0.160 4.157 4.320 -0.006 0.000 0.217 505 A C 1.941 179.654 177.584 0.215 0.000 1.181 505 A CA 2.155 54.289 52.037 0.162 0.000 0.623 505 A CB -0.785 18.345 19.000 0.218 0.000 0.818 505 A HN 0.605 nan 8.150 nan 0.000 0.443 506 D N 0.167 120.702 120.400 0.225 0.000 2.123 506 D HA -0.136 4.500 4.640 -0.006 0.000 0.196 506 D C 1.619 178.133 176.300 0.357 0.000 0.992 506 D CA 1.195 55.435 54.000 0.399 0.000 0.833 506 D CB -0.303 40.792 40.800 0.492 0.000 0.954 506 D HN 0.347 nan 8.370 nan 0.000 0.455 507 N N -0.214 118.612 118.700 0.211 0.000 2.223 507 N HA -0.104 4.633 4.740 -0.006 0.000 0.185 507 N C 1.892 177.433 175.510 0.051 0.000 1.016 507 N CA 0.460 53.560 53.050 0.082 0.000 0.863 507 N CB -0.492 38.025 38.487 0.050 0.000 0.983 507 N HN 0.255 nan 8.380 nan 0.000 0.429 508 C N 0.425 119.791 119.300 0.111 0.000 2.457 508 C HA 0.117 4.574 4.460 -0.006 0.000 0.278 508 C C 2.667 177.762 174.990 0.176 0.000 1.309 508 C CA -0.116 58.964 59.018 0.103 0.000 1.735 508 C CB -0.904 26.949 27.740 0.190 0.000 1.992 508 C HN 0.396 nan 8.230 nan 0.000 0.493 509 I N 0.706 121.454 120.570 0.297 0.000 2.315 509 I HA -0.164 4.002 4.170 -0.006 0.000 0.248 509 I C 2.412 178.832 176.117 0.505 0.000 1.117 509 I CA 1.384 62.926 61.300 0.403 0.000 1.404 509 I CB -0.562 37.747 38.000 0.514 0.000 1.071 509 I HN 0.346 nan 8.210 nan 0.000 0.419 510 D N 1.484 122.137 120.400 0.422 0.000 2.084 510 D HA -0.168 4.468 4.640 -0.006 0.000 0.194 510 D C 2.254 178.609 176.300 0.091 0.000 0.990 510 D CA 1.517 55.599 54.000 0.137 0.000 0.826 510 D CB -0.010 40.541 40.800 -0.413 0.000 0.971 510 D HN 0.281 nan 8.370 nan 0.000 0.453 511 I N 0.858 121.417 120.570 -0.018 0.000 2.286 511 I HA -0.260 3.906 4.170 -0.006 0.000 0.248 511 I C 2.537 178.656 176.117 0.003 0.000 1.115 511 I CA 0.946 62.181 61.300 -0.108 0.000 1.392 511 I CB -0.184 37.592 38.000 -0.372 0.000 1.065 511 I HN -0.029 nan 8.210 nan 0.000 0.418 512 A N 0.114 122.990 122.820 0.094 0.000 1.877 512 A HA -0.241 4.075 4.320 -0.006 0.000 0.216 512 A C 2.231 179.875 177.584 0.099 0.000 1.186 512 A CA 1.496 53.614 52.037 0.136 0.000 0.620 512 A CB -0.909 18.156 19.000 0.108 0.000 0.822 512 A HN 0.400 nan 8.150 nan 0.000 0.443 513 H N -0.482 118.697 119.070 0.182 0.000 2.387 513 H HA -0.069 4.483 4.556 -0.006 0.000 0.299 513 H C 2.531 177.950 175.328 0.150 0.000 1.090 513 H CA 1.521 57.685 56.048 0.194 0.000 1.332 513 H CB -0.316 29.576 29.762 0.215 0.000 1.386 513 H HN 0.528 nan 8.280 nan 0.000 0.516 514 A N 0.707 123.655 122.820 0.213 0.000 1.930 514 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 514 A C 2.341 179.990 177.584 0.109 0.000 1.175 514 A CA 1.620 53.727 52.037 0.118 0.000 0.627 514 A CB -0.285 18.735 19.000 0.033 0.000 0.815 514 A HN 0.461 nan 8.150 nan 0.000 0.443 515 E N -0.886 119.384 120.200 0.116 0.000 2.158 515 E HA -0.053 4.294 4.350 -0.006 0.000 0.191 515 E C 1.904 178.586 176.600 0.137 0.000 0.982 515 E CA 0.691 57.164 56.400 0.121 0.000 0.823 515 E CB 0.071 29.866 29.700 0.158 0.000 0.766 515 E HN 0.554 nan 8.360 nan 0.000 0.468 516 R N -1.448 119.144 120.500 0.154 0.000 2.419 516 R HA 0.305 4.642 4.340 -0.006 0.000 0.235 516 R C 0.113 176.542 176.300 0.215 0.000 0.899 516 R CA 0.513 56.719 56.100 0.177 0.000 1.048 516 R CB 1.436 31.829 30.300 0.155 0.000 1.182 516 R HN -0.067 nan 8.270 nan 0.000 0.544 517 A N 2.058 125.017 122.820 0.232 0.000 2.992 517 A HA 0.296 4.613 4.320 -0.006 0.000 0.263 517 A C -2.549 175.205 177.584 0.283 0.000 0.928 517 A CA -1.084 51.126 52.037 0.289 0.000 1.061 517 A CB 0.259 19.508 19.000 0.416 0.000 1.173 517 A HN -0.106 nan 8.150 nan 0.000 0.482 518 P HA 0.217 nan 4.420 nan 0.000 0.271 518 P C -0.525 176.900 177.300 0.208 0.000 1.220 518 P CA 0.355 63.570 63.100 0.191 0.000 0.768 518 P CB 0.962 32.757 31.700 0.158 0.000 0.848 519 L N 6.398 127.739 121.223 0.197 0.000 2.259 519 L HA 0.240 4.577 4.340 -0.006 0.000 0.288 519 L C -1.443 175.548 176.870 0.202 0.000 1.051 519 L CA -2.051 52.905 54.840 0.193 0.000 0.824 519 L CB 1.343 43.500 42.059 0.163 0.000 1.206 519 L HN 0.176 nan 8.230 nan 0.000 0.429 520 P HA -0.174 nan 4.420 nan 0.000 0.216 520 P C 1.475 178.823 177.300 0.081 0.000 1.153 520 P CA 1.101 64.256 63.100 0.091 0.000 0.844 520 P CB 0.204 31.909 31.700 0.009 0.000 0.787 521 F N -0.014 119.926 119.950 -0.017 0.000 2.084 521 F HA -0.128 4.396 4.527 -0.005 0.000 0.296 521 F C 2.067 177.864 175.800 -0.005 0.000 1.111 521 F CA 0.862 58.842 58.000 -0.033 0.000 1.224 521 F CB -0.722 38.243 39.000 -0.058 0.000 0.991 521 F HN -0.255 nan 8.300 nan 0.000 0.471 522 L N 0.187 121.342 121.223 -0.114 0.000 2.017 522 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 522 L C 2.406 179.177 176.870 -0.164 0.000 1.073 522 L CA 2.112 56.824 54.840 -0.215 0.000 0.745 522 L CB -1.042 40.987 42.059 -0.049 0.000 0.894 522 L HN 0.105 nan 8.230 nan 0.000 0.432 523 S N -0.582 115.108 115.700 -0.017 0.000 2.400 523 S HA -0.199 4.267 4.470 -0.006 0.000 0.232 523 S C 2.043 176.671 174.600 0.046 0.000 1.025 523 S CA 1.333 59.573 58.200 0.068 0.000 0.993 523 S CB -0.646 62.717 63.200 0.270 0.000 0.808 523 S HN 0.794 nan 8.310 nan 0.000 0.478 524 S N 1.158 116.836 115.700 -0.037 0.000 2.469 524 S HA 0.036 4.502 4.470 -0.006 0.000 0.238 524 S C 1.351 175.890 174.600 -0.101 0.000 0.998 524 S CA 0.813 58.976 58.200 -0.061 0.000 0.957 524 S CB -0.445 62.690 63.200 -0.109 0.000 0.764 524 S HN 0.502 nan 8.310 nan 0.000 0.514 525 M N 1.365 120.859 119.600 -0.177 0.000 2.404 525 M HA 0.342 4.819 4.480 -0.006 0.000 0.271 525 M C -0.974 175.249 176.300 -0.128 0.000 1.128 525 M CA -0.061 55.131 55.300 -0.180 0.000 0.982 525 M CB 1.224 33.644 32.600 -0.300 0.000 1.445 525 M HN 0.051 nan 8.290 nan 0.000 0.495 526 V N 0.196 120.064 119.914 -0.077 0.000 2.487 526 V HA 0.276 4.393 4.120 -0.006 0.000 0.298 526 V C -0.408 175.672 176.094 -0.025 0.000 1.028 526 V CA -1.160 61.114 62.300 -0.044 0.000 0.860 526 V CB 1.800 33.603 31.823 -0.034 0.000 0.991 526 V HN 0.063 nan 8.190 nan 0.000 0.427 527 D N 3.792 124.179 120.400 -0.020 0.000 2.525 527 D HA 0.122 4.759 4.640 -0.006 0.000 0.235 527 D C 0.811 177.080 176.300 -0.052 0.000 1.137 527 D CA 1.288 55.271 54.000 -0.029 0.000 0.868 527 D CB 0.363 41.146 40.800 -0.028 0.000 1.180 527 D HN 0.727 nan 8.370 nan 0.000 0.465 528 N N 0.239 118.913 118.700 -0.043 0.000 2.938 528 N HA -0.205 4.532 4.740 -0.006 0.000 0.195 528 N C 1.102 176.585 175.510 -0.044 0.000 0.990 528 N CA 1.150 54.167 53.050 -0.056 0.000 1.020 528 N CB -1.433 36.995 38.487 -0.099 0.000 0.986 528 N HN 0.438 nan 8.380 nan 0.000 0.575 529 C N 0.981 120.267 119.300 -0.023 0.000 2.436 529 C HA 0.000 4.457 4.460 -0.006 0.000 0.277 529 C C 2.589 177.655 174.990 0.126 0.000 1.241 529 C CA 0.898 59.912 59.018 -0.006 0.000 1.721 529 C CB -1.056 26.726 27.740 0.071 0.000 2.043 529 C HN 0.457 nan 8.230 nan 0.000 0.472 530 I N 1.386 122.061 120.570 0.175 0.000 2.226 530 I HA -0.093 4.073 4.170 -0.006 0.000 0.245 530 I C 2.712 178.907 176.117 0.131 0.000 1.100 530 I CA 2.184 63.607 61.300 0.206 0.000 1.374 530 I CB -2.039 36.026 38.000 0.108 0.000 1.057 530 I HN 0.433 nan 8.210 nan 0.000 0.413 531 G N 0.875 109.713 108.800 0.065 0.000 2.422 531 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.218 531 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.218 531 G C 1.778 176.692 174.900 0.024 0.000 1.140 531 G CA 0.362 45.484 45.100 0.038 0.000 0.775 531 G HN 0.374 nan 8.290 nan 0.000 0.545 532 K N -0.462 119.934 120.400 -0.006 0.000 2.361 532 K HA 0.257 4.574 4.320 -0.006 0.000 0.194 532 K C 1.466 178.033 176.600 -0.054 0.000 1.032 532 K CA 0.373 56.635 56.287 -0.043 0.000 1.048 532 K CB 0.509 32.953 32.500 -0.094 0.000 0.842 532 K HN 0.275 nan 8.250 nan 0.000 0.526 533 G N 2.534 111.325 108.800 -0.015 0.000 2.221 533 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.265 533 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.265 533 G C -0.433 174.215 174.900 -0.420 0.000 1.041 533 G CA 0.409 45.523 45.100 0.022 0.000 0.807 533 G HN 0.230 nan 8.290 nan 0.000 0.502 534 K N 0.069 120.030 120.400 -0.732 0.000 2.422 534 K HA 0.611 4.927 4.320 -0.006 0.000 0.251 534 K C 0.580 176.502 176.600 -1.129 0.000 0.933 534 K CA -0.173 55.602 56.287 -0.853 0.000 0.798 534 K CB 1.875 34.134 32.500 -0.401 0.000 1.238 534 K HN 0.363 nan 8.250 nan 0.000 0.428 535 S N 1.498 116.647 115.700 -0.918 0.000 2.624 535 S HA 0.127 4.594 4.470 -0.006 0.000 0.263 535 S C 1.193 175.679 174.600 -0.190 0.000 1.287 535 S CA -0.627 57.339 58.200 -0.391 0.000 0.990 535 S CB 0.488 63.665 63.200 -0.039 0.000 0.950 535 S HN 0.461 nan 8.310 nan 0.000 0.561 536 L N 0.908 122.095 121.223 -0.060 0.000 2.042 536 L HA -0.074 4.262 4.340 -0.006 0.000 0.210 536 L C 2.663 179.490 176.870 -0.071 0.000 1.076 536 L CA 1.873 56.679 54.840 -0.056 0.000 0.749 536 L CB -1.864 40.188 42.059 -0.012 0.000 0.893 536 L HN 0.739 nan 8.230 nan 0.000 0.432 537 Q N -0.797 118.985 119.800 -0.030 0.000 2.291 537 Q HA -0.120 4.217 4.340 -0.006 0.000 0.206 537 Q C 1.350 177.303 176.000 -0.078 0.000 0.976 537 Q CA 1.064 56.856 55.803 -0.019 0.000 0.875 537 Q CB -0.202 28.577 28.738 0.070 0.000 0.927 537 Q HN 0.467 nan 8.270 nan 0.000 0.450 538 D N -1.674 118.659 120.400 -0.112 0.000 2.363 538 D HA 0.186 4.822 4.640 -0.006 0.000 0.214 538 D C 0.413 176.614 176.300 -0.164 0.000 1.093 538 D CA 0.630 54.547 54.000 -0.138 0.000 0.837 538 D CB 0.768 41.473 40.800 -0.158 0.000 0.948 538 D HN 0.347 nan 8.370 nan 0.000 0.507 539 G N 0.792 109.489 108.800 -0.171 0.000 2.141 539 G HA2 -0.257 3.700 3.960 -0.006 0.000 0.231 539 G HA3 -0.257 3.700 3.960 -0.006 0.000 0.231 539 G C 1.231 176.028 174.900 -0.172 0.000 0.984 539 G CA 0.119 45.114 45.100 -0.176 0.000 0.660 539 G HN 0.419 nan 8.290 nan 0.000 0.525 540 G N 0.448 109.138 108.800 -0.183 0.000 2.448 540 G HA2 0.382 4.339 3.960 -0.006 0.000 0.219 540 G HA3 0.382 4.339 3.960 -0.006 0.000 0.219 540 G C 1.166 175.982 174.900 -0.139 0.000 1.127 540 G CA 1.549 46.541 45.100 -0.181 0.000 0.766 540 G HN 1.823 nan 8.290 nan 0.000 0.552 541 A N 0.165 122.910 122.820 -0.125 0.000 2.445 541 A HA 0.452 4.768 4.320 -0.006 0.000 0.242 541 A C 1.350 178.839 177.584 -0.159 0.000 1.075 541 A CA 0.528 52.500 52.037 -0.108 0.000 0.777 541 A CB 0.571 19.533 19.000 -0.063 0.000 1.013 541 A HN 0.242 nan 8.150 nan 0.000 0.493 542 E N 0.845 120.921 120.200 -0.207 0.000 2.051 542 E HA -0.116 4.230 4.350 -0.006 0.000 0.192 542 E C -0.484 175.837 176.600 -0.464 0.000 0.991 542 E CA 1.594 57.758 56.400 -0.393 0.000 0.799 542 E CB -0.234 29.126 29.700 -0.565 0.000 0.748 542 E HN 0.682 nan 8.360 nan 0.000 0.449 543 Y N 0.162 120.413 120.300 -0.080 0.000 2.377 543 Y HA 0.485 5.033 4.550 -0.004 0.000 0.339 543 Y C -0.223 175.496 175.900 -0.302 0.000 1.011 543 Y CA -1.239 56.757 58.100 -0.173 0.000 1.093 543 Y CB 1.566 40.059 38.460 0.055 0.000 1.201 543 Y HN -0.151 nan 8.280 nan 0.000 0.455 544 N N 3.853 122.264 118.700 -0.482 0.000 2.352 544 N HA 0.495 5.231 4.740 -0.006 0.000 0.291 544 N C -1.589 173.404 175.510 -0.862 0.000 1.040 544 N CA -0.400 52.350 53.050 -0.499 0.000 0.864 544 N CB 1.995 40.265 38.487 -0.362 0.000 1.440 544 N HN 0.493 nan 8.380 nan 0.000 0.483 545 F N -0.317 119.534 119.950 -0.165 0.000 2.726 545 F HA 0.520 5.044 4.527 -0.005 0.000 0.324 545 F C 0.077 175.666 175.800 -0.352 0.000 1.140 545 F CA -0.683 57.187 58.000 -0.216 0.000 0.964 545 F CB 1.834 40.750 39.000 -0.140 0.000 1.399 545 F HN 0.096 nan 8.300 nan 0.000 0.491 546 S N -0.385 115.171 115.700 -0.239 0.000 2.619 546 S HA 0.667 5.133 4.470 -0.006 0.000 0.280 546 S C -0.697 173.736 174.600 -0.279 0.000 1.150 546 S CA -0.827 57.094 58.200 -0.465 0.000 0.978 546 S CB 1.791 64.082 63.200 -1.516 0.000 1.041 546 S HN 0.974 nan 8.310 nan 0.000 0.485 547 G N 3.449 112.216 108.800 -0.054 0.000 2.814 547 G HA2 0.623 4.580 3.960 -0.006 0.000 0.300 547 G HA3 0.623 4.580 3.960 -0.006 0.000 0.300 547 G C -3.388 171.517 174.900 0.009 0.000 1.406 547 G CA -1.693 43.421 45.100 0.024 0.000 1.041 547 G HN 0.343 nan 8.290 nan 0.000 0.532 548 P HA 0.390 nan 4.420 nan 0.000 0.294 548 P C -0.719 176.619 177.300 0.062 0.000 1.294 548 P CA -0.641 62.487 63.100 0.047 0.000 0.827 548 P CB 1.784 33.574 31.700 0.151 0.000 0.992 549 Q N 0.918 120.674 119.800 -0.073 0.000 2.256 549 Q HA 0.628 4.964 4.340 -0.006 0.000 0.257 549 Q C 0.407 176.440 176.000 0.055 0.000 0.936 549 Q CA -0.160 55.591 55.803 -0.087 0.000 0.903 549 Q CB 1.047 29.538 28.738 -0.413 0.000 1.263 549 Q HN 0.542 nan 8.270 nan 0.000 0.440 550 G N 0.788 109.533 108.800 -0.092 0.000 2.348 550 G HA2 0.565 4.521 3.960 -0.006 0.000 0.312 550 G HA3 0.565 4.521 3.960 -0.006 0.000 0.312 550 G C -1.024 173.834 174.900 -0.071 0.000 1.126 550 G CA -0.340 44.513 45.100 -0.411 0.000 0.865 550 G HN 0.409 nan 8.290 nan 0.000 0.474 551 V N 1.350 121.283 119.914 0.033 0.000 2.540 551 V HA 0.804 4.921 4.120 -0.006 0.000 0.302 551 V C 0.838 176.968 176.094 0.059 0.000 1.035 551 V CA 0.496 62.854 62.300 0.098 0.000 0.873 551 V CB 1.300 33.262 31.823 0.231 0.000 0.992 551 V HN 1.691 nan 8.190 nan 0.000 0.428 552 G N 3.302 112.132 108.800 0.051 0.000 2.173 552 G HA2 -0.160 3.796 3.960 -0.006 0.000 0.174 552 G HA3 -0.160 3.796 3.960 -0.006 0.000 0.174 552 G C 0.314 175.219 174.900 0.009 0.000 1.025 552 G CA 0.013 45.133 45.100 0.034 0.000 0.706 552 G HN 0.620 nan 8.290 nan 0.000 0.499 553 V N 0.497 120.406 119.914 -0.008 0.000 2.255 553 V HA -0.150 3.967 4.120 -0.006 0.000 0.247 553 V C 3.271 179.273 176.094 -0.154 0.000 1.051 553 V CA 3.318 65.571 62.300 -0.078 0.000 1.018 553 V CB -1.113 30.652 31.823 -0.097 0.000 0.641 553 V HN 1.096 nan 8.190 nan 0.000 0.445 554 A N 0.425 123.184 122.820 -0.102 0.000 1.940 554 A HA -0.280 4.037 4.320 -0.006 0.000 0.219 554 A C 1.989 179.573 177.584 0.000 0.000 1.176 554 A CA 2.412 54.413 52.037 -0.060 0.000 0.631 554 A CB -0.904 18.212 19.000 0.194 0.000 0.814 554 A HN 0.698 nan 8.150 nan 0.000 0.446 555 N N -0.508 118.206 118.700 0.023 0.000 2.223 555 N HA -0.093 4.643 4.740 -0.006 0.000 0.185 555 N C 1.332 176.858 175.510 0.026 0.000 1.016 555 N CA 1.374 54.446 53.050 0.036 0.000 0.863 555 N CB -0.238 38.271 38.487 0.037 0.000 0.983 555 N HN 0.399 nan 8.380 nan 0.000 0.429 556 I N 0.353 120.928 120.570 0.008 0.000 2.286 556 I HA -0.038 4.129 4.170 -0.006 0.000 0.245 556 I C 2.306 178.416 176.117 -0.012 0.000 1.104 556 I CA 0.877 62.188 61.300 0.017 0.000 1.397 556 I CB -1.025 37.004 38.000 0.049 0.000 1.072 556 I HN 0.158 nan 8.210 nan 0.000 0.417 557 G N -0.126 108.635 108.800 -0.064 0.000 2.433 557 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.216 557 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.216 557 G C 1.379 176.286 174.900 0.012 0.000 1.186 557 G CA 0.842 45.904 45.100 -0.064 0.000 0.779 557 G HN 0.295 nan 8.290 nan 0.000 0.543 558 D N 0.562 120.985 120.400 0.038 0.000 2.178 558 D HA -0.042 4.595 4.640 -0.006 0.000 0.201 558 D C 2.785 179.113 176.300 0.047 0.000 0.980 558 D CA 1.013 55.051 54.000 0.063 0.000 0.842 558 D CB -0.162 40.687 40.800 0.082 0.000 0.948 558 D HN 0.243 nan 8.370 nan 0.000 0.472 559 S N 0.098 115.827 115.700 0.049 0.000 2.371 559 S HA 0.016 4.483 4.470 -0.006 0.000 0.224 559 S C 2.159 176.795 174.600 0.059 0.000 1.029 559 S CA 0.312 58.547 58.200 0.059 0.000 0.978 559 S CB 0.004 63.249 63.200 0.074 0.000 0.833 559 S HN 0.234 nan 8.310 nan 0.000 0.466 560 L N 0.626 121.892 121.223 0.072 0.000 2.093 560 L HA -0.008 4.329 4.340 -0.006 0.000 0.208 560 L C 2.408 179.285 176.870 0.012 0.000 1.085 560 L CA 0.749 55.675 54.840 0.143 0.000 0.755 560 L CB -0.504 41.667 42.059 0.187 0.000 0.904 560 L HN 0.214 nan 8.230 nan 0.000 0.435 561 V N -0.082 119.814 119.914 -0.029 0.000 2.548 561 V HA -0.196 3.920 4.120 -0.006 0.000 0.249 561 V C 2.577 178.610 176.094 -0.102 0.000 1.055 561 V CA 1.686 63.925 62.300 -0.102 0.000 1.065 561 V CB 0.073 31.875 31.823 -0.036 0.000 0.681 561 V HN 0.417 nan 8.190 nan 0.000 0.462 562 A N -0.669 122.125 122.820 -0.043 0.000 1.898 562 A HA -0.112 4.205 4.320 -0.006 0.000 0.216 562 A C 2.318 179.877 177.584 -0.043 0.000 1.181 562 A CA 1.980 53.999 52.037 -0.029 0.000 0.620 562 A CB -0.671 18.334 19.000 0.008 0.000 0.819 562 A HN 0.390 nan 8.150 nan 0.000 0.442 563 V N 0.399 120.286 119.914 -0.044 0.000 2.295 563 V HA -0.269 3.848 4.120 -0.006 0.000 0.246 563 V C 2.561 178.683 176.094 0.046 0.000 1.049 563 V CA 2.427 64.707 62.300 -0.032 0.000 1.024 563 V CB -0.642 31.067 31.823 -0.190 0.000 0.648 563 V HN 0.724 nan 8.190 nan 0.000 0.447 564 K N 0.344 120.643 120.400 -0.169 0.000 2.002 564 K HA -0.262 4.054 4.320 -0.006 0.000 0.209 564 K C 2.290 178.805 176.600 -0.141 0.000 1.048 564 K CA 2.160 58.201 56.287 -0.410 0.000 0.930 564 K CB -0.186 31.555 32.500 -1.265 0.000 0.714 564 K HN 0.353 nan 8.250 nan 0.000 0.438 565 K N 0.163 120.471 120.400 -0.153 0.000 1.991 565 K HA -0.065 4.252 4.320 -0.006 0.000 0.207 565 K C 2.105 178.673 176.600 -0.054 0.000 1.045 565 K CA 1.299 57.534 56.287 -0.087 0.000 0.937 565 K CB -0.006 32.446 32.500 -0.080 0.000 0.720 565 K HN 0.102 nan 8.250 nan 0.000 0.438 566 I N 1.057 121.593 120.570 -0.056 0.000 2.315 566 I HA -0.175 3.991 4.170 -0.006 0.000 0.248 566 I C 2.228 178.289 176.117 -0.092 0.000 1.117 566 I CA 1.100 62.367 61.300 -0.056 0.000 1.404 566 I CB -0.764 37.212 38.000 -0.040 0.000 1.071 566 I HN 0.063 nan 8.210 nan 0.000 0.419 567 V N -0.495 119.335 119.914 -0.141 0.000 2.492 567 V HA -0.050 4.067 4.120 -0.006 0.000 0.241 567 V C 2.106 177.946 176.094 -0.424 0.000 1.041 567 V CA 1.167 63.273 62.300 -0.324 0.000 1.057 567 V CB -0.518 31.006 31.823 -0.498 0.000 0.711 567 V HN 0.109 nan 8.190 nan 0.000 0.468 568 F N 0.138 120.073 119.950 -0.026 0.000 2.446 568 F HA 0.081 4.604 4.527 -0.006 0.000 0.292 568 F C 2.164 177.954 175.800 -0.017 0.000 1.096 568 F CA 0.810 58.809 58.000 -0.002 0.000 1.438 568 F CB -0.070 38.965 39.000 0.058 0.000 1.107 568 F HN 0.134 nan 8.300 nan 0.000 0.546 569 D N 0.109 120.575 120.400 0.111 0.000 2.197 569 D HA -0.056 4.581 4.640 -0.006 0.000 0.212 569 D C 1.623 177.932 176.300 0.015 0.000 0.963 569 D CA 1.140 55.170 54.000 0.050 0.000 0.864 569 D CB -0.240 40.564 40.800 0.007 0.000 1.009 569 D HN 0.356 nan 8.370 nan 0.000 0.479 570 E N 0.438 120.632 120.200 -0.011 0.000 2.472 570 E HA 0.074 4.420 4.350 -0.006 0.000 0.196 570 E C -0.142 176.438 176.600 -0.034 0.000 1.033 570 E CA -0.162 56.226 56.400 -0.021 0.000 0.886 570 E CB 0.235 29.919 29.700 -0.026 0.000 0.944 570 E HN 0.103 nan 8.360 nan 0.000 0.492 571 N N 1.470 120.137 118.700 -0.055 0.000 2.693 571 N HA -0.215 4.522 4.740 -0.006 0.000 0.249 571 N C 0.701 176.169 175.510 -0.071 0.000 1.119 571 N CA 0.672 53.675 53.050 -0.078 0.000 0.717 571 N CB -0.616 37.840 38.487 -0.052 0.000 1.071 571 N HN 0.202 nan 8.380 nan 0.000 0.555 572 K N 0.443 120.805 120.400 -0.064 0.000 2.097 572 K HA 0.007 4.323 4.320 -0.006 0.000 0.206 572 K C 1.422 177.990 176.600 -0.055 0.000 1.049 572 K CA 1.174 57.431 56.287 -0.049 0.000 0.933 572 K CB 0.115 32.591 32.500 -0.040 0.000 0.717 572 K HN 0.706 nan 8.250 nan 0.000 0.442 573 I N -2.359 118.164 120.570 -0.078 0.000 2.894 573 I HA 0.268 4.434 4.170 -0.006 0.000 0.302 573 I C -0.256 175.781 176.117 -0.134 0.000 1.188 573 I CA -1.081 60.172 61.300 -0.078 0.000 1.014 573 I CB 2.289 40.262 38.000 -0.046 0.000 1.242 573 I HN -0.163 nan 8.210 nan 0.000 0.430 574 T N 0.650 115.125 114.554 -0.131 0.000 2.882 574 T HA 0.437 4.784 4.350 -0.006 0.000 0.287 574 T C -2.015 172.537 174.700 -0.247 0.000 1.014 574 T CA -1.535 60.448 62.100 -0.195 0.000 1.049 574 T CB 1.246 70.026 68.868 -0.147 0.000 1.001 574 T HN 0.487 nan 8.240 nan 0.000 0.525 575 P HA -0.132 nan 4.420 nan 0.000 0.215 575 P C 1.980 179.089 177.300 -0.319 0.000 1.157 575 P CA 1.156 63.838 63.100 -0.696 0.000 0.874 575 P CB -0.130 30.856 31.700 -1.189 0.000 0.790 576 S N -0.934 114.628 115.700 -0.229 0.000 2.387 576 S HA -0.240 4.226 4.470 -0.006 0.000 0.230 576 S C 1.806 176.392 174.600 -0.024 0.000 1.035 576 S CA 1.549 59.699 58.200 -0.083 0.000 1.014 576 S CB -0.743 62.410 63.200 -0.078 0.000 0.836 576 S HN 0.206 nan 8.310 nan 0.000 0.466 577 E N 0.040 120.216 120.200 -0.040 0.000 2.072 577 E HA -0.094 4.253 4.350 -0.006 0.000 0.190 577 E C 2.080 178.696 176.600 0.027 0.000 0.982 577 E CA 1.113 57.508 56.400 -0.009 0.000 0.803 577 E CB -0.256 29.431 29.700 -0.022 0.000 0.755 577 E HN 0.380 nan 8.360 nan 0.000 0.453 578 L N 1.937 123.190 121.223 0.050 0.000 2.017 578 L HA -0.200 4.137 4.340 -0.006 0.000 0.208 578 L C 2.259 179.202 176.870 0.121 0.000 1.073 578 L CA 1.885 56.790 54.840 0.108 0.000 0.745 578 L CB -0.311 41.852 42.059 0.174 0.000 0.894 578 L HN -0.080 nan 8.230 nan 0.000 0.432 579 K N -0.376 120.144 120.400 0.200 0.000 2.032 579 K HA -0.283 4.034 4.320 -0.006 0.000 0.209 579 K C 2.351 178.988 176.600 0.061 0.000 1.048 579 K CA 1.996 58.391 56.287 0.179 0.000 0.927 579 K CB -0.218 32.447 32.500 0.274 0.000 0.712 579 K HN 0.342 nan 8.250 nan 0.000 0.441 580 K N -0.202 120.223 120.400 0.042 0.000 2.026 580 K HA -0.114 4.202 4.320 -0.006 0.000 0.208 580 K C 1.852 178.433 176.600 -0.031 0.000 1.048 580 K CA 1.944 58.234 56.287 0.006 0.000 0.929 580 K CB -0.108 32.396 32.500 0.008 0.000 0.713 580 K HN 0.150 nan 8.250 nan 0.000 0.439 581 T N 1.925 116.460 114.554 -0.032 0.000 2.788 581 T HA -0.106 4.240 4.350 -0.006 0.000 0.268 581 T C 1.792 176.317 174.700 -0.291 0.000 1.044 581 T CA 1.285 63.336 62.100 -0.082 0.000 1.139 581 T CB -0.090 68.789 68.868 0.018 0.000 0.867 581 T HN 0.162 nan 8.240 nan 0.000 0.454 582 L N 1.047 122.108 121.223 -0.270 0.000 2.056 582 L HA -0.051 4.285 4.340 -0.006 0.000 0.207 582 L C 2.476 179.184 176.870 -0.270 0.000 1.078 582 L CA 0.909 55.516 54.840 -0.388 0.000 0.749 582 L CB -0.569 41.372 42.059 -0.196 0.000 0.901 582 L HN 0.191 nan 8.230 nan 0.000 0.433 583 N N 0.390 119.006 118.700 -0.140 0.000 2.381 583 N HA -0.142 4.595 4.740 -0.006 0.000 0.182 583 N C 1.031 176.483 175.510 -0.096 0.000 1.025 583 N CA 1.004 54.001 53.050 -0.089 0.000 0.888 583 N CB -0.361 38.108 38.487 -0.030 0.000 0.965 583 N HN 0.342 nan 8.380 nan 0.000 0.438 584 N N 0.717 119.344 118.700 -0.121 0.000 2.270 584 N HA -0.020 4.716 4.740 -0.006 0.000 0.198 584 N C -0.631 174.811 175.510 -0.113 0.000 1.117 584 N CA -0.021 52.977 53.050 -0.088 0.000 0.845 584 N CB 0.209 38.664 38.487 -0.054 0.000 0.980 584 N HN 0.005 nan 8.380 nan 0.000 0.486 585 D N -0.114 120.155 120.400 -0.219 0.000 2.708 585 D HA -0.269 4.368 4.640 -0.006 0.000 0.236 585 D C -0.662 175.589 176.300 -0.082 0.000 1.146 585 D CA 0.413 54.281 54.000 -0.220 0.000 0.662 585 D CB -1.536 39.228 40.800 -0.059 0.000 1.059 585 D HN 0.352 nan 8.370 nan 0.000 0.428 586 F N -3.193 116.760 119.950 0.006 0.000 3.034 586 F HA -0.329 4.195 4.527 -0.006 0.000 0.286 586 F C 1.053 176.855 175.800 0.003 0.000 0.804 586 F CA 1.042 59.045 58.000 0.005 0.000 1.161 586 F CB -1.470 37.531 39.000 0.003 0.000 1.317 586 F HN 0.162 nan 8.300 nan 0.000 0.453 587 K N 1.698 122.163 120.400 0.109 0.000 2.379 587 K HA 0.124 4.440 4.320 -0.006 0.000 0.284 587 K C 0.714 177.353 176.600 0.064 0.000 1.044 587 K CA -0.034 56.298 56.287 0.075 0.000 0.974 587 K CB 0.162 32.684 32.500 0.037 0.000 0.962 587 K HN 0.209 nan 8.250 nan 0.000 0.474 588 N N 1.626 120.361 118.700 0.059 0.000 2.740 588 N HA -0.160 4.576 4.740 -0.006 0.000 0.248 588 N C -1.000 174.542 175.510 0.054 0.000 1.062 588 N CA 1.481 54.558 53.050 0.044 0.000 0.704 588 N CB -1.357 37.148 38.487 0.029 0.000 0.968 588 N HN 0.759 nan 8.380 nan 0.000 0.547 589 S N -3.210 112.537 115.700 0.079 0.000 2.514 589 S HA 0.206 4.672 4.470 -0.006 0.000 0.193 589 S C 0.395 175.058 174.600 0.106 0.000 0.790 589 S CA -0.664 57.591 58.200 0.091 0.000 0.958 589 S CB 0.016 63.283 63.200 0.111 0.000 1.696 589 S HN 0.109 nan 8.310 nan 0.000 0.514 590 E N 2.309 122.541 120.200 0.053 0.000 2.347 590 E HA -0.107 4.239 4.350 -0.006 0.000 0.196 590 E C 2.146 178.725 176.600 -0.035 0.000 1.008 590 E CA 1.116 57.511 56.400 -0.007 0.000 0.852 590 E CB 0.015 29.704 29.700 -0.018 0.000 0.783 590 E HN 0.804 nan 8.360 nan 0.000 0.505 591 E N 0.960 121.157 120.200 -0.005 0.000 2.106 591 E HA -0.188 4.159 4.350 -0.006 0.000 0.192 591 E C 1.922 178.513 176.600 -0.015 0.000 0.984 591 E CA 1.010 57.402 56.400 -0.013 0.000 0.806 591 E CB -0.301 29.398 29.700 -0.002 0.000 0.750 591 E HN 0.369 nan 8.360 nan 0.000 0.458 592 I N 1.104 121.683 120.570 0.017 0.000 2.333 592 I HA -0.206 3.961 4.170 -0.006 0.000 0.246 592 I C 3.004 179.113 176.117 -0.013 0.000 1.106 592 I CA 1.064 62.388 61.300 0.040 0.000 1.411 592 I CB -0.314 37.758 38.000 0.118 0.000 1.082 592 I HN 0.153 nan 8.210 nan 0.000 0.420 593 Q N 1.354 121.076 119.800 -0.129 0.000 2.084 593 Q HA -0.238 4.098 4.340 -0.006 0.000 0.202 593 Q C 2.344 178.165 176.000 -0.298 0.000 0.978 593 Q CA 2.044 57.537 55.803 -0.516 0.000 0.844 593 Q CB -0.085 28.106 28.738 -0.913 0.000 0.898 593 Q HN 0.524 nan 8.270 nan 0.000 0.426 594 A N 0.749 123.459 122.820 -0.182 0.000 1.908 594 A HA -0.205 4.111 4.320 -0.006 0.000 0.218 594 A C 1.985 179.517 177.584 -0.087 0.000 1.181 594 A CA 1.401 53.366 52.037 -0.120 0.000 0.627 594 A CB -0.779 18.173 19.000 -0.080 0.000 0.818 594 A HN 0.473 nan 8.150 nan 0.000 0.445 595 L N -0.331 120.853 121.223 -0.066 0.000 2.083 595 L HA -0.102 4.234 4.340 -0.006 0.000 0.209 595 L C 2.332 179.179 176.870 -0.038 0.000 1.083 595 L CA 1.560 56.376 54.840 -0.041 0.000 0.752 595 L CB -0.402 41.643 42.059 -0.024 0.000 0.899 595 L HN 0.430 nan 8.230 nan 0.000 0.433 596 L N -1.281 119.913 121.223 -0.047 0.000 2.072 596 L HA -0.177 4.159 4.340 -0.006 0.000 0.205 596 L C 2.486 179.331 176.870 -0.042 0.000 1.079 596 L CA 1.067 55.891 54.840 -0.027 0.000 0.752 596 L CB -0.573 41.488 42.059 0.004 0.000 0.906 596 L HN 0.182 nan 8.230 nan 0.000 0.436 597 K N 0.089 120.439 120.400 -0.083 0.000 2.148 597 K HA -0.096 4.220 4.320 -0.006 0.000 0.204 597 K C 1.443 178.019 176.600 -0.040 0.000 1.050 597 K CA 0.923 57.169 56.287 -0.068 0.000 0.942 597 K CB -0.097 32.344 32.500 -0.099 0.000 0.724 597 K HN 0.287 nan 8.250 nan 0.000 0.446 598 N N 0.585 119.260 118.700 -0.040 0.000 2.461 598 N HA 0.019 4.755 4.740 -0.006 0.000 0.188 598 N C 0.063 175.563 175.510 -0.017 0.000 1.134 598 N CA 0.134 53.168 53.050 -0.027 0.000 0.878 598 N CB 0.175 38.645 38.487 -0.029 0.000 0.972 598 N HN 0.112 nan 8.380 nan 0.000 0.456 599 A N 1.705 124.516 122.820 -0.014 0.000 2.366 599 A HA 0.375 4.691 4.320 -0.006 0.000 0.249 599 A C -2.102 175.484 177.584 0.003 0.000 1.084 599 A CA -0.949 51.083 52.037 -0.009 0.000 0.794 599 A CB -0.326 18.668 19.000 -0.009 0.000 1.034 599 A HN -0.031 nan 8.150 nan 0.000 0.491 600 P HA 0.052 nan 4.420 nan 0.000 0.263 600 P C -0.564 176.761 177.300 0.043 0.000 1.175 600 P CA 0.551 63.663 63.100 0.020 0.000 0.761 600 P CB 0.311 32.022 31.700 0.018 0.000 0.794 601 K N 2.635 123.068 120.400 0.054 0.000 2.259 601 K HA 0.387 4.703 4.320 -0.006 0.000 0.249 601 K C -0.404 176.274 176.600 0.130 0.000 0.942 601 K CA -0.946 55.395 56.287 0.092 0.000 0.816 601 K CB 1.153 33.694 32.500 0.068 0.000 1.155 601 K HN 0.324 nan 8.250 nan 0.000 0.428 602 F N 0.833 120.800 119.950 0.028 0.000 2.529 602 F HA 0.303 4.827 4.527 -0.006 0.000 0.365 602 F C 1.154 176.977 175.800 0.040 0.000 1.102 602 F CA 1.365 59.384 58.000 0.032 0.000 1.271 602 F CB 0.320 39.341 39.000 0.035 0.000 1.120 602 F HN 0.819 nan 8.300 nan 0.000 0.579 603 G N 4.202 112.581 108.800 -0.701 0.000 2.154 603 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.186 603 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.186 603 G C 0.226 174.996 174.900 -0.218 0.000 1.000 603 G CA 0.042 44.829 45.100 -0.523 0.000 0.664 603 G HN 0.649 nan 8.290 nan 0.000 0.513 604 N N 0.872 119.483 118.700 -0.148 0.000 2.238 604 N HA 0.211 4.948 4.740 -0.006 0.000 0.235 604 N C 0.296 175.780 175.510 -0.044 0.000 1.209 604 N CA 0.335 53.348 53.050 -0.063 0.000 0.879 604 N CB 0.606 39.079 38.487 -0.024 0.000 1.136 604 N HN 0.245 nan 8.380 nan 0.000 0.517 605 D N 1.054 121.417 120.400 -0.063 0.000 2.800 605 D HA -0.168 4.469 4.640 -0.006 0.000 0.232 605 D C -0.672 175.632 176.300 0.008 0.000 1.137 605 D CA 0.572 54.560 54.000 -0.020 0.000 0.718 605 D CB -1.407 39.388 40.800 -0.008 0.000 1.084 605 D HN 0.406 nan 8.370 nan 0.000 0.432 606 I N 0.767 121.346 120.570 0.015 0.000 2.330 606 I HA 0.130 4.297 4.170 -0.006 0.000 0.286 606 I C 1.356 177.507 176.117 0.056 0.000 1.025 606 I CA -0.935 60.384 61.300 0.032 0.000 1.197 606 I CB 1.305 39.323 38.000 0.030 0.000 1.358 606 I HN -0.201 nan 8.210 nan 0.000 0.467 607 D N 3.907 124.339 120.400 0.053 0.000 2.133 607 D HA -0.239 4.397 4.640 -0.006 0.000 0.195 607 D C 1.782 178.120 176.300 0.063 0.000 0.997 607 D CA 1.427 55.466 54.000 0.065 0.000 0.840 607 D CB 0.163 40.995 40.800 0.053 0.000 0.947 607 D HN 0.669 nan 8.370 nan 0.000 0.452 608 E N 0.332 120.558 120.200 0.044 0.000 2.097 608 E HA -0.188 4.159 4.350 -0.006 0.000 0.196 608 E C 1.978 178.601 176.600 0.038 0.000 1.000 608 E CA 1.139 57.556 56.400 0.028 0.000 0.804 608 E CB 0.043 29.748 29.700 0.008 0.000 0.740 608 E HN 0.125 nan 8.360 nan 0.000 0.454 609 V N 0.362 120.316 119.914 0.066 0.000 2.685 609 V HA -0.096 4.020 4.120 -0.006 0.000 0.244 609 V C 1.185 177.376 176.094 0.161 0.000 1.054 609 V CA 1.752 64.109 62.300 0.095 0.000 1.076 609 V CB -0.150 31.740 31.823 0.111 0.000 0.725 609 V HN 0.227 nan 8.190 nan 0.000 0.467 610 D N 0.858 121.386 120.400 0.214 0.000 2.149 610 D HA -0.154 4.482 4.640 -0.006 0.000 0.198 610 D C 1.904 178.314 176.300 0.183 0.000 0.990 610 D CA 1.393 55.584 54.000 0.317 0.000 0.839 610 D CB -0.367 40.594 40.800 0.267 0.000 0.948 610 D HN 0.453 nan 8.370 nan 0.000 0.460 611 N N 0.229 119.003 118.700 0.123 0.000 2.270 611 N HA -0.032 4.704 4.740 -0.006 0.000 0.181 611 N C 1.955 177.510 175.510 0.075 0.000 1.016 611 N CA 0.264 53.369 53.050 0.092 0.000 0.870 611 N CB -0.139 38.395 38.487 0.080 0.000 0.979 611 N HN 0.264 nan 8.380 nan 0.000 0.431 612 L N 0.443 121.707 121.223 0.069 0.000 2.291 612 L HA 0.018 4.354 4.340 -0.006 0.000 0.214 612 L C 2.236 179.119 176.870 0.021 0.000 1.120 612 L CA 0.406 55.286 54.840 0.067 0.000 0.799 612 L CB -0.268 41.832 42.059 0.068 0.000 0.925 612 L HN 0.096 nan 8.230 nan 0.000 0.446 613 A N 0.223 123.026 122.820 -0.028 0.000 1.897 613 A HA -0.201 4.115 4.320 -0.006 0.000 0.215 613 A C 2.427 179.943 177.584 -0.114 0.000 1.181 613 A CA 1.311 53.243 52.037 -0.175 0.000 0.620 613 A CB -0.430 18.272 19.000 -0.497 0.000 0.821 613 A HN 0.322 nan 8.150 nan 0.000 0.443 614 R N -0.348 120.131 120.500 -0.035 0.000 2.070 614 R HA -0.202 4.135 4.340 -0.006 0.000 0.233 614 R C 2.116 178.435 176.300 0.033 0.000 1.137 614 R CA 1.994 58.097 56.100 0.005 0.000 0.945 614 R CB -0.284 30.047 30.300 0.052 0.000 0.845 614 R HN 0.439 nan 8.270 nan 0.000 0.430 615 E N -0.205 120.027 120.200 0.054 0.000 2.077 615 E HA -0.085 4.262 4.350 -0.006 0.000 0.193 615 E C 1.781 178.447 176.600 0.109 0.000 0.989 615 E CA 1.777 58.225 56.400 0.080 0.000 0.800 615 E CB -0.644 29.111 29.700 0.093 0.000 0.746 615 E HN 0.507 nan 8.360 nan 0.000 0.452 616 G N 0.172 109.027 108.800 0.091 0.000 2.418 616 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.217 616 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.217 616 G C 1.687 176.721 174.900 0.223 0.000 1.158 616 G CA 1.163 46.353 45.100 0.152 0.000 0.771 616 G HN 0.444 nan 8.290 nan 0.000 0.545 617 A N 0.317 123.206 122.820 0.115 0.000 1.929 617 A HA 0.220 4.536 4.320 -0.006 0.000 0.216 617 A C 2.391 180.062 177.584 0.145 0.000 1.176 617 A CA 0.910 53.019 52.037 0.120 0.000 0.628 617 A CB -0.339 18.679 19.000 0.030 0.000 0.816 617 A HN 0.339 nan 8.150 nan 0.000 0.444 618 L N -0.294 120.990 121.223 0.101 0.000 2.131 618 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 618 L C 2.463 179.372 176.870 0.066 0.000 1.092 618 L CA 0.881 55.764 54.840 0.072 0.000 0.759 618 L CB -0.373 41.722 42.059 0.059 0.000 0.903 618 L HN 0.265 nan 8.230 nan 0.000 0.435 619 V N -0.977 119.007 119.914 0.116 0.000 2.343 619 V HA -0.342 3.775 4.120 -0.006 0.000 0.247 619 V C 2.154 178.254 176.094 0.011 0.000 1.051 619 V CA 1.942 64.289 62.300 0.078 0.000 1.036 619 V CB -0.728 31.195 31.823 0.167 0.000 0.654 619 V HN 0.443 nan 8.190 nan 0.000 0.451 620 Y N 0.645 120.906 120.300 -0.066 0.000 2.114 620 Y HA -0.270 4.277 4.550 -0.006 0.000 0.284 620 Y C 2.606 178.424 175.900 -0.136 0.000 1.143 620 Y CA 1.720 59.724 58.100 -0.160 0.000 1.135 620 Y CB -0.913 37.469 38.460 -0.131 0.000 0.980 620 Y HN 0.238 nan 8.280 nan 0.000 0.499 621 C N 1.225 120.396 119.300 -0.215 0.000 2.413 621 C HA -0.178 4.278 4.460 -0.006 0.000 0.277 621 C C 2.705 177.567 174.990 -0.212 0.000 1.265 621 C CA 1.417 60.282 59.018 -0.255 0.000 1.752 621 C CB -1.277 26.433 27.740 -0.051 0.000 1.998 621 C HN 0.536 nan 8.230 nan 0.000 0.489 622 R N 0.517 120.934 120.500 -0.138 0.000 2.115 622 R HA -0.078 4.259 4.340 -0.006 0.000 0.230 622 R C 2.106 178.321 176.300 -0.141 0.000 1.111 622 R CA 0.867 56.903 56.100 -0.107 0.000 0.976 622 R CB -0.276 29.986 30.300 -0.064 0.000 0.870 622 R HN 0.563 nan 8.270 nan 0.000 0.445 623 E N 0.605 120.693 120.200 -0.188 0.000 2.047 623 E HA -0.113 4.234 4.350 -0.006 0.000 0.191 623 E C 2.191 178.724 176.600 -0.111 0.000 0.987 623 E CA 0.945 57.251 56.400 -0.156 0.000 0.799 623 E CB -0.262 29.320 29.700 -0.196 0.000 0.752 623 E HN 0.080 nan 8.360 nan 0.000 0.449 624 V N 2.502 122.243 119.914 -0.290 0.000 2.392 624 V HA -0.239 3.878 4.120 -0.006 0.000 0.249 624 V C 1.820 177.913 176.094 -0.002 0.000 1.059 624 V CA 1.601 63.777 62.300 -0.207 0.000 1.051 624 V CB -0.579 31.009 31.823 -0.392 0.000 0.658 624 V HN 0.192 nan 8.190 nan 0.000 0.455 625 N N 0.305 118.971 118.700 -0.057 0.000 2.443 625 N HA -0.128 4.608 4.740 -0.006 0.000 0.184 625 N C 1.675 177.144 175.510 -0.068 0.000 1.037 625 N CA 0.946 53.986 53.050 -0.017 0.000 0.896 625 N CB -0.256 38.208 38.487 -0.038 0.000 0.959 625 N HN 0.554 nan 8.380 nan 0.000 0.442 626 K N -0.504 119.782 120.400 -0.190 0.000 2.365 626 K HA -0.053 4.263 4.320 -0.006 0.000 0.199 626 K C -0.104 176.121 176.600 -0.626 0.000 1.045 626 K CA 0.625 56.642 56.287 -0.450 0.000 0.962 626 K CB 0.044 32.124 32.500 -0.700 0.000 0.759 626 K HN 0.217 nan 8.250 nan 0.000 0.469 627 Y N 0.691 120.866 120.300 -0.209 0.000 2.419 627 Y HA 0.185 4.731 4.550 -0.006 0.000 0.328 627 Y C 0.765 176.682 175.900 0.029 0.000 1.162 627 Y CA -0.963 56.980 58.100 -0.262 0.000 1.174 627 Y CB 1.382 39.384 38.460 -0.762 0.000 1.228 627 Y HN -0.126 nan 8.280 nan 0.000 0.473 628 T N -0.953 113.717 114.554 0.195 0.000 2.908 628 T HA 0.595 4.942 4.350 -0.006 0.000 0.290 628 T C -0.662 174.212 174.700 0.290 0.000 1.034 628 T CA -1.175 61.065 62.100 0.234 0.000 1.010 628 T CB 1.525 70.425 68.868 0.053 0.000 1.068 628 T HN 0.645 nan 8.240 nan 0.000 0.481 629 N N 0.394 119.183 118.700 0.149 0.000 2.485 629 N HA 0.512 5.249 4.740 -0.006 0.000 0.280 629 N C -2.393 173.053 175.510 -0.106 0.000 1.205 629 N CA -2.444 50.611 53.050 0.009 0.000 0.959 629 N CB 0.077 38.393 38.487 -0.284 0.000 1.206 629 N HN 0.207 nan 8.380 nan 0.000 0.545 630 P HA -0.043 nan 4.420 nan 0.000 0.223 630 P C 0.294 177.487 177.300 -0.180 0.000 1.144 630 P CA 1.093 64.097 63.100 -0.160 0.000 0.783 630 P CB 0.175 31.767 31.700 -0.179 0.000 0.771 631 R N -1.318 119.042 120.500 -0.234 0.000 2.356 631 R HA 0.281 4.618 4.340 -0.006 0.000 0.234 631 R C 1.120 177.302 176.300 -0.198 0.000 0.929 631 R CA 0.525 56.488 56.100 -0.227 0.000 1.084 631 R CB -0.513 29.613 30.300 -0.290 0.000 1.105 631 R HN 0.107 nan 8.270 nan 0.000 0.515 632 G N 0.027 108.729 108.800 -0.163 0.000 2.148 632 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.254 632 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.254 632 G C 0.297 175.101 174.900 -0.160 0.000 0.981 632 G CA 0.034 45.051 45.100 -0.138 0.000 0.670 632 G HN 0.547 nan 8.290 nan 0.000 0.528 633 G N -1.057 107.623 108.800 -0.200 0.000 2.552 633 G HA2 0.612 4.568 3.960 -0.006 0.000 0.324 633 G HA3 0.612 4.568 3.960 -0.006 0.000 0.324 633 G C -0.306 174.522 174.900 -0.119 0.000 1.217 633 G CA -0.655 44.294 45.100 -0.253 0.000 0.989 633 G HN 0.236 nan 8.290 nan 0.000 0.490 634 N N -1.089 117.572 118.700 -0.065 0.000 2.459 634 N HA 0.441 5.177 4.740 -0.006 0.000 0.288 634 N C -1.241 174.397 175.510 0.212 0.000 1.186 634 N CA -0.325 52.806 53.050 0.135 0.000 0.917 634 N CB 1.761 40.347 38.487 0.165 0.000 1.219 634 N HN 0.181 nan 8.380 nan 0.000 0.525 635 F N 0.757 120.761 119.950 0.091 0.000 2.375 635 F HA 0.232 4.755 4.527 -0.006 0.000 0.333 635 F C 0.677 176.525 175.800 0.080 0.000 1.104 635 F CA -0.259 57.793 58.000 0.086 0.000 1.149 635 F CB 0.938 39.968 39.000 0.050 0.000 1.190 635 F HN 0.261 nan 8.300 nan 0.000 0.533 636 Q N 3.254 123.161 119.800 0.180 0.000 2.305 636 Q HA 0.559 4.896 4.340 -0.006 0.000 0.271 636 Q C -3.195 172.839 176.000 0.056 0.000 1.046 636 Q CA -2.467 53.388 55.803 0.086 0.000 0.798 636 Q CB 2.422 31.161 28.738 0.002 0.000 1.286 636 Q HN 0.198 nan 8.270 nan 0.000 0.435 637 P HA 0.309 nan 4.420 nan 0.000 0.275 637 P C -0.449 176.888 177.300 0.061 0.000 1.228 637 P CA 0.060 63.170 63.100 0.016 0.000 0.786 637 P CB 1.056 32.715 31.700 -0.069 0.000 0.927 638 G N 1.421 110.286 108.800 0.109 0.000 2.574 638 G HA2 0.675 4.632 3.960 -0.006 0.000 0.299 638 G HA3 0.675 4.632 3.960 -0.006 0.000 0.299 638 G C -1.560 173.385 174.900 0.075 0.000 1.298 638 G CA -0.782 44.365 45.100 0.077 0.000 0.952 638 G HN 0.393 nan 8.290 nan 0.000 0.477 639 L N 1.885 123.162 121.223 0.090 0.000 2.480 639 L HA 0.362 4.698 4.340 -0.006 0.000 0.253 639 L C -1.165 175.831 176.870 0.210 0.000 1.324 639 L CA -0.751 54.145 54.840 0.093 0.000 0.916 639 L CB 0.235 42.340 42.059 0.077 0.000 1.160 639 L HN 0.713 nan 8.230 nan 0.000 0.503 640 Y N 0.378 120.779 120.300 0.168 0.000 2.609 640 Y HA 0.786 5.333 4.550 -0.006 0.000 0.342 640 Y C -2.784 173.263 175.900 0.245 0.000 1.058 640 Y CA -2.175 56.042 58.100 0.195 0.000 1.055 640 Y CB 1.632 40.205 38.460 0.187 0.000 1.292 640 Y HN -0.043 nan 8.280 nan 0.000 0.476 641 P HA 0.179 nan 4.420 nan 0.000 0.310 641 P C 0.372 177.621 177.300 -0.086 0.000 1.351 641 P CA 0.789 63.915 63.100 0.043 0.000 1.116 641 P CB 1.432 33.111 31.700 -0.035 0.000 1.589 642 S N 1.399 117.286 115.700 0.311 0.000 4.114 642 S HA -0.224 4.243 4.470 -0.006 0.000 0.618 642 S C 0.978 175.672 174.600 0.156 0.000 1.937 642 S CA 2.418 60.819 58.200 0.335 0.000 4.228 642 S CB -1.886 61.388 63.200 0.124 0.000 0.216 642 S HN 0.475 nan 8.310 nan 0.000 0.528 643 S N 0.277 115.960 115.700 -0.028 0.000 2.663 643 S HA 0.437 4.903 4.470 -0.006 0.000 0.243 643 S C 1.217 175.678 174.600 -0.232 0.000 1.009 643 S CA 0.471 58.638 58.200 -0.054 0.000 0.988 643 S CB 0.136 63.364 63.200 0.048 0.000 0.896 643 S HN 0.669 nan 8.310 nan 0.000 0.502 644 I N 3.205 123.463 120.570 -0.520 0.000 3.291 644 I HA -0.124 4.042 4.170 -0.006 0.000 0.279 644 I C 2.108 177.931 176.117 -0.490 0.000 1.294 644 I CA 0.768 61.642 61.300 -0.710 0.000 1.428 644 I CB -0.121 36.969 38.000 -1.517 0.000 1.070 644 I HN 0.469 nan 8.210 nan 0.000 0.478 645 N N 0.786 119.322 118.700 -0.274 0.000 2.223 645 N HA -0.164 4.573 4.740 -0.006 0.000 0.185 645 N C 1.605 177.103 175.510 -0.021 0.000 1.016 645 N CA 1.487 54.486 53.050 -0.085 0.000 0.863 645 N CB -0.792 37.680 38.487 -0.025 0.000 0.983 645 N HN 0.258 nan 8.380 nan 0.000 0.429 646 V N 0.635 120.529 119.914 -0.033 0.000 2.323 646 V HA -0.202 3.915 4.120 -0.006 0.000 0.244 646 V C 2.311 178.428 176.094 0.040 0.000 1.041 646 V CA 1.493 63.797 62.300 0.006 0.000 1.025 646 V CB -1.017 30.809 31.823 0.005 0.000 0.656 646 V HN 0.205 nan 8.190 nan 0.000 0.451 647 Y N 0.170 120.415 120.300 -0.091 0.000 2.145 647 Y HA -0.228 4.319 4.550 -0.006 0.000 0.286 647 Y C 2.266 178.200 175.900 0.057 0.000 1.145 647 Y CA 1.395 59.467 58.100 -0.047 0.000 1.148 647 Y CB -0.553 37.855 38.460 -0.088 0.000 0.981 647 Y HN 0.195 nan 8.280 nan 0.000 0.507 648 F N -0.302 119.530 119.950 -0.196 0.000 2.161 648 F HA -0.214 4.310 4.527 -0.006 0.000 0.300 648 F C 2.520 178.168 175.800 -0.253 0.000 1.089 648 F CA 0.478 58.306 58.000 -0.286 0.000 1.282 648 F CB -0.616 38.261 39.000 -0.207 0.000 1.010 648 F HN 0.253 nan 8.300 nan 0.000 0.485 649 G N -0.128 108.688 108.800 0.027 0.000 2.418 649 G HA2 -0.326 3.630 3.960 -0.006 0.000 0.217 649 G HA3 -0.326 3.630 3.960 -0.006 0.000 0.217 649 G C 1.621 176.476 174.900 -0.075 0.000 1.158 649 G CA 1.042 46.127 45.100 -0.025 0.000 0.771 649 G HN 0.443 nan 8.290 nan 0.000 0.545 650 S N 0.023 115.660 115.700 -0.105 0.000 2.507 650 S HA 0.135 4.601 4.470 -0.006 0.000 0.235 650 S C 1.899 176.396 174.600 -0.173 0.000 0.988 650 S CA 0.598 58.726 58.200 -0.120 0.000 0.944 650 S CB -0.147 62.989 63.200 -0.107 0.000 0.762 650 S HN 0.278 nan 8.310 nan 0.000 0.526 651 L N 1.088 122.169 121.223 -0.236 0.000 2.640 651 L HA 0.273 4.610 4.340 -0.006 0.000 0.230 651 L C -0.121 176.620 176.870 -0.216 0.000 1.123 651 L CA -0.043 54.647 54.840 -0.251 0.000 0.900 651 L CB 0.171 42.023 42.059 -0.346 0.000 1.146 651 L HN 0.209 nan 8.230 nan 0.000 0.484 652 T N -0.022 114.427 114.554 -0.175 0.000 2.797 652 T HA 0.512 4.858 4.350 -0.006 0.000 0.279 652 T C 0.635 175.271 174.700 -0.107 0.000 0.991 652 T CA -0.460 61.546 62.100 -0.157 0.000 0.979 652 T CB 2.047 70.826 68.868 -0.149 0.000 0.943 652 T HN 0.209 nan 8.240 nan 0.000 0.444 653 G N 1.379 110.116 108.800 -0.105 0.000 2.583 653 G HA2 0.495 4.451 3.960 -0.006 0.000 0.275 653 G HA3 0.495 4.451 3.960 -0.006 0.000 0.275 653 G C 0.218 175.080 174.900 -0.064 0.000 1.342 653 G CA -0.567 44.482 45.100 -0.085 0.000 1.030 653 G HN 1.019 nan 8.290 nan 0.000 0.520 654 A N -0.603 122.167 122.820 -0.084 0.000 2.498 654 A HA 0.555 4.871 4.320 -0.006 0.000 0.239 654 A C 0.857 178.419 177.584 -0.038 0.000 1.068 654 A CA 0.650 52.651 52.037 -0.059 0.000 0.766 654 A CB -0.190 18.641 19.000 -0.282 0.000 1.003 654 A HN 1.238 nan 8.150 nan 0.000 0.497 655 T N 0.058 114.657 114.554 0.074 0.000 2.932 655 T HA 0.573 4.919 4.350 -0.006 0.000 0.289 655 T C -2.432 172.367 174.700 0.166 0.000 1.039 655 T CA -1.830 60.317 62.100 0.080 0.000 1.024 655 T CB 1.550 70.457 68.868 0.064 0.000 1.090 655 T HN 0.260 nan 8.240 nan 0.000 0.496 656 P HA -0.071 nan 4.420 nan 0.000 0.227 656 P C 0.787 178.162 177.300 0.126 0.000 1.145 656 P CA 0.842 64.024 63.100 0.138 0.000 0.769 656 P CB -0.076 31.672 31.700 0.081 0.000 0.769 657 D N -2.408 118.060 120.400 0.114 0.000 2.339 657 D HA 0.095 4.732 4.640 -0.006 0.000 0.217 657 D C 1.450 177.783 176.300 0.056 0.000 1.050 657 D CA 0.538 54.583 54.000 0.075 0.000 0.856 657 D CB -0.654 40.187 40.800 0.067 0.000 0.922 657 D HN 0.204 nan 8.370 nan 0.000 0.518 658 G N 0.790 109.648 108.800 0.098 0.000 2.179 658 G HA2 -0.290 3.667 3.960 -0.006 0.000 0.220 658 G HA3 -0.290 3.667 3.960 -0.006 0.000 0.220 658 G C 0.270 175.175 174.900 0.008 0.000 0.990 658 G CA -0.092 44.974 45.100 -0.056 0.000 0.646 658 G HN 0.552 nan 8.290 nan 0.000 0.517 659 R N 1.409 121.986 120.500 0.128 0.000 2.401 659 R HA 0.399 4.735 4.340 -0.006 0.000 0.299 659 R C 0.456 176.899 176.300 0.239 0.000 1.064 659 R CA -0.158 56.018 56.100 0.127 0.000 1.000 659 R CB 0.279 30.633 30.300 0.090 0.000 0.973 659 R HN 0.241 nan 8.270 nan 0.000 0.438 660 K N 1.876 122.390 120.400 0.191 0.000 2.168 660 K HA 0.027 4.343 4.320 -0.006 0.000 0.258 660 K C 0.104 176.766 176.600 0.104 0.000 1.010 660 K CA -0.200 56.221 56.287 0.223 0.000 0.929 660 K CB 1.149 33.750 32.500 0.168 0.000 0.998 660 K HN 0.549 nan 8.250 nan 0.000 0.479 661 S N 0.287 116.023 115.700 0.060 0.000 2.558 661 S HA 0.129 4.596 4.470 -0.006 0.000 0.293 661 S C 1.180 175.778 174.600 -0.003 0.000 1.292 661 S CA 1.144 59.344 58.200 0.000 0.000 1.063 661 S CB -0.294 62.889 63.200 -0.029 0.000 0.831 661 S HN 0.832 nan 8.310 nan 0.000 0.499 662 G N 3.302 112.087 108.800 -0.026 0.000 2.205 662 G HA2 -0.198 3.759 3.960 -0.006 0.000 0.261 662 G HA3 -0.198 3.759 3.960 -0.006 0.000 0.261 662 G C 0.049 174.940 174.900 -0.017 0.000 0.980 662 G CA 0.296 45.377 45.100 -0.031 0.000 0.632 662 G HN 0.735 nan 8.290 nan 0.000 0.533 663 Q N 0.910 120.710 119.800 0.001 0.000 2.354 663 Q HA 0.421 4.758 4.340 -0.006 0.000 0.244 663 Q C -2.174 173.830 176.000 0.006 0.000 0.969 663 Q CA -1.777 54.031 55.803 0.009 0.000 0.885 663 Q CB 0.472 29.224 28.738 0.024 0.000 1.241 663 Q HN 0.238 nan 8.270 nan 0.000 0.461 664 P HA 0.021 nan 4.420 nan 0.000 0.269 664 P C -0.345 176.970 177.300 0.024 0.000 1.217 664 P CA 0.224 63.333 63.100 0.015 0.000 0.783 664 P CB 0.492 32.202 31.700 0.015 0.000 0.898 665 L N 0.716 121.958 121.223 0.032 0.000 2.400 665 L HA 0.592 4.929 4.340 -0.006 0.000 0.264 665 L C 0.849 177.750 176.870 0.052 0.000 1.061 665 L CA -1.233 53.632 54.840 0.042 0.000 0.799 665 L CB 0.563 42.654 42.059 0.052 0.000 1.240 665 L HN 0.346 nan 8.230 nan 0.000 0.461 666 A N 0.546 123.406 122.820 0.066 0.000 2.425 666 A HA 0.217 4.534 4.320 -0.006 0.000 0.242 666 A C -0.635 177.005 177.584 0.093 0.000 1.077 666 A CA -0.497 51.593 52.037 0.089 0.000 0.781 666 A CB -0.032 19.038 19.000 0.117 0.000 1.020 666 A HN 0.717 nan 8.150 nan 0.000 0.494 667 D N 1.311 121.778 120.400 0.111 0.000 2.280 667 D HA 0.448 5.085 4.640 -0.006 0.000 0.243 667 D C 0.907 177.316 176.300 0.183 0.000 1.129 667 D CA 0.474 54.547 54.000 0.122 0.000 0.848 667 D CB 0.615 41.479 40.800 0.108 0.000 1.107 667 D HN 1.187 nan 8.370 nan 0.000 0.471 668 G N 2.025 110.938 108.800 0.189 0.000 2.611 668 G HA2 -0.320 3.636 3.960 -0.006 0.000 0.301 668 G HA3 -0.320 3.636 3.960 -0.006 0.000 0.301 668 G C 0.712 175.743 174.900 0.219 0.000 1.233 668 G CA 1.338 46.581 45.100 0.239 0.000 0.993 668 G HN 1.307 nan 8.290 nan 0.000 0.553 669 V N -2.096 117.988 119.914 0.284 0.000 3.271 669 V HA 0.629 4.745 4.120 -0.006 0.000 0.327 669 V C 0.885 177.188 176.094 0.349 0.000 1.389 669 V CA 0.822 63.271 62.300 0.250 0.000 1.156 669 V CB 0.056 32.023 31.823 0.241 0.000 1.103 669 V HN 0.807 nan 8.190 nan 0.000 0.453 670 S N 2.484 118.426 115.700 0.404 0.000 2.592 670 S HA 0.488 4.955 4.470 -0.006 0.000 0.271 670 S C -2.275 172.570 174.600 0.408 0.000 1.326 670 S CA -0.462 58.023 58.200 0.475 0.000 1.024 670 S CB 0.927 64.367 63.200 0.400 0.000 0.921 670 S HN 0.357 nan 8.310 nan 0.000 0.527 671 P HA 0.223 nan 4.420 nan 0.000 0.272 671 P C -0.516 176.916 177.300 0.221 0.000 1.230 671 P CA -0.253 63.029 63.100 0.302 0.000 0.788 671 P CB 0.475 32.232 31.700 0.094 0.000 0.949 672 S N 1.242 117.058 115.700 0.193 0.000 2.589 672 S HA 0.148 4.615 4.470 -0.006 0.000 0.265 672 S C 0.231 174.879 174.600 0.079 0.000 1.342 672 S CA -0.511 57.762 58.200 0.122 0.000 1.005 672 S CB 0.027 63.288 63.200 0.103 0.000 0.909 672 S HN 0.282 nan 8.310 nan 0.000 0.555 673 R N 0.879 121.409 120.500 0.050 0.000 2.500 673 R HA 0.053 4.390 4.340 -0.006 0.000 0.281 673 R C 1.498 177.800 176.300 0.004 0.000 0.953 673 R CA 0.845 56.956 56.100 0.018 0.000 1.108 673 R CB -0.555 29.750 30.300 0.009 0.000 0.901 673 R HN 1.021 nan 8.270 nan 0.000 0.410 674 G N 2.136 110.922 108.800 -0.023 0.000 2.352 674 G HA2 -0.368 3.588 3.960 -0.006 0.000 0.295 674 G HA3 -0.368 3.588 3.960 -0.006 0.000 0.295 674 G C 0.740 175.632 174.900 -0.013 0.000 0.991 674 G CA 0.608 45.687 45.100 -0.036 0.000 0.796 674 G HN 0.745 nan 8.290 nan 0.000 0.511 675 C N 0.323 119.630 119.300 0.012 0.000 2.590 675 C HA 0.188 4.645 4.460 -0.006 0.000 0.272 675 C C 1.174 176.177 174.990 0.022 0.000 1.338 675 C CA 0.193 59.226 59.018 0.024 0.000 1.746 675 C CB -0.120 27.652 27.740 0.053 0.000 2.020 675 C HN 0.726 nan 8.230 nan 0.000 0.531 676 D N 1.932 122.350 120.400 0.031 0.000 2.494 676 D HA 0.148 4.784 4.640 -0.006 0.000 0.217 676 D C 0.477 176.819 176.300 0.070 0.000 1.153 676 D CA 0.070 54.100 54.000 0.050 0.000 0.954 676 D CB 0.379 41.237 40.800 0.097 0.000 1.034 676 D HN 0.369 nan 8.370 nan 0.000 0.518 677 V N -0.311 119.625 119.914 0.037 0.000 3.039 677 V HA 0.299 4.415 4.120 -0.006 0.000 0.369 677 V C 0.443 176.560 176.094 0.039 0.000 1.344 677 V CA -0.426 61.891 62.300 0.028 0.000 1.270 677 V CB -0.246 31.578 31.823 0.002 0.000 1.284 677 V HN 0.278 nan 8.190 nan 0.000 0.518 678 S N 0.876 116.610 115.700 0.056 0.000 2.749 678 S HA 0.684 5.150 4.470 -0.006 0.000 0.246 678 S C 0.832 175.457 174.600 0.041 0.000 1.023 678 S CA 0.194 58.415 58.200 0.035 0.000 1.012 678 S CB 0.528 63.735 63.200 0.011 0.000 0.942 678 S HN 1.589 nan 8.310 nan 0.000 0.531 679 G N 2.449 111.303 108.800 0.090 0.000 2.662 679 G HA2 -0.089 3.867 3.960 -0.006 0.000 0.686 679 G HA3 -0.089 3.867 3.960 -0.006 0.000 0.686 679 G C -2.727 172.086 174.900 -0.144 0.000 1.271 679 G CA -0.875 44.258 45.100 0.054 0.000 0.816 679 G HN 0.076 nan 8.290 nan 0.000 0.608 680 P HA -0.025 nan 4.420 nan 0.000 0.216 680 P C 2.091 179.311 177.300 -0.133 0.000 1.153 680 P CA 2.397 65.257 63.100 -0.401 0.000 0.848 680 P CB 0.005 31.660 31.700 -0.075 0.000 0.787 681 T N -0.302 114.225 114.554 -0.046 0.000 2.708 681 T HA -0.148 4.199 4.350 -0.006 0.000 0.266 681 T C 1.938 176.634 174.700 -0.007 0.000 1.037 681 T CA 1.723 63.822 62.100 -0.002 0.000 1.146 681 T CB -1.062 67.811 68.868 0.009 0.000 0.865 681 T HN 0.042 nan 8.240 nan 0.000 0.435 682 A N 1.428 124.233 122.820 -0.025 0.000 1.940 682 A HA 0.094 4.411 4.320 -0.006 0.000 0.219 682 A C 2.620 180.164 177.584 -0.067 0.000 1.176 682 A CA 1.911 53.930 52.037 -0.030 0.000 0.631 682 A CB -1.054 17.931 19.000 -0.025 0.000 0.814 682 A HN 0.521 nan 8.150 nan 0.000 0.446 683 A N -1.096 121.674 122.820 -0.083 0.000 1.898 683 A HA -0.150 4.166 4.320 -0.006 0.000 0.216 683 A C 2.298 179.814 177.584 -0.113 0.000 1.181 683 A CA 1.622 53.592 52.037 -0.111 0.000 0.620 683 A CB -1.232 17.740 19.000 -0.046 0.000 0.819 683 A HN 0.597 nan 8.150 nan 0.000 0.442 684 C N -0.170 119.125 119.300 -0.008 0.000 2.425 684 C HA -0.078 4.378 4.460 -0.006 0.000 0.277 684 C C 2.639 177.703 174.990 0.122 0.000 1.280 684 C CA 1.100 60.139 59.018 0.035 0.000 1.744 684 C CB -1.451 26.372 27.740 0.139 0.000 1.989 684 C HN 0.639 nan 8.230 nan 0.000 0.491 685 N N 1.089 119.832 118.700 0.070 0.000 2.120 685 N HA -0.090 4.647 4.740 -0.006 0.000 0.188 685 N C 1.915 177.457 175.510 0.054 0.000 1.024 685 N CA 1.395 54.494 53.050 0.081 0.000 0.852 685 N CB -0.574 37.942 38.487 0.047 0.000 1.003 685 N HN 0.421 nan 8.380 nan 0.000 0.424 686 S N 0.187 115.849 115.700 -0.064 0.000 2.355 686 S HA -0.031 4.436 4.470 -0.006 0.000 0.222 686 S C 2.178 176.783 174.600 0.010 0.000 1.031 686 S CA 0.705 58.826 58.200 -0.133 0.000 0.993 686 S CB -0.177 62.709 63.200 -0.525 0.000 0.859 686 S HN 0.090 nan 8.310 nan 0.000 0.453 687 V N 2.414 122.277 119.914 -0.085 0.000 2.515 687 V HA -0.116 4.001 4.120 -0.006 0.000 0.250 687 V C 2.480 178.822 176.094 0.415 0.000 1.058 687 V CA 1.763 64.150 62.300 0.145 0.000 1.064 687 V CB -0.969 30.588 31.823 -0.444 0.000 0.675 687 V HN 0.683 nan 8.190 nan 0.000 0.461 688 S N -0.328 115.593 115.700 0.370 0.000 2.555 688 S HA -0.108 4.359 4.470 -0.006 0.000 0.230 688 S C 1.689 176.463 174.600 0.290 0.000 0.978 688 S CA 0.814 59.206 58.200 0.320 0.000 0.934 688 S CB -0.411 62.897 63.200 0.180 0.000 0.766 688 S HN 0.637 nan 8.310 nan 0.000 0.533 689 K N 0.429 120.985 120.400 0.260 0.000 2.418 689 K HA 0.269 4.585 4.320 -0.006 0.000 0.195 689 K C 0.369 177.082 176.600 0.188 0.000 1.035 689 K CA 0.069 56.481 56.287 0.209 0.000 1.003 689 K CB -0.174 32.441 32.500 0.191 0.000 0.793 689 K HN 0.428 nan 8.250 nan 0.000 0.494 690 L N 1.140 122.469 121.223 0.177 0.000 2.472 690 L HA 0.052 4.388 4.340 -0.006 0.000 0.260 690 L C 0.479 177.349 176.870 -0.001 0.000 1.209 690 L CA -0.442 54.406 54.840 0.012 0.000 0.817 690 L CB 0.218 42.178 42.059 -0.165 0.000 1.106 690 L HN 0.015 nan 8.230 nan 0.000 0.479 691 D N -0.239 120.146 120.400 -0.026 0.000 2.422 691 D HA 0.040 4.676 4.640 -0.006 0.000 0.227 691 D C 0.868 177.177 176.300 0.014 0.000 1.190 691 D CA -0.026 54.027 54.000 0.089 0.000 0.905 691 D CB 0.362 41.223 40.800 0.102 0.000 1.034 691 D HN 0.382 nan 8.370 nan 0.000 0.507 692 H N 2.920 122.076 119.070 0.143 0.000 2.548 692 H HA -0.023 4.529 4.556 -0.006 0.000 0.268 692 H C 1.050 176.390 175.328 0.020 0.000 0.975 692 H CA 0.419 56.493 56.048 0.045 0.000 1.195 692 H CB 0.444 30.220 29.762 0.024 0.000 1.397 692 H HN 0.444 nan 8.280 nan 0.000 0.572 693 F N 0.291 120.360 119.950 0.198 0.000 2.187 693 F HA -0.042 4.481 4.527 -0.006 0.000 0.295 693 F C 2.605 178.455 175.800 0.084 0.000 1.091 693 F CA 0.420 58.507 58.000 0.144 0.000 1.308 693 F CB -0.246 38.811 39.000 0.094 0.000 1.030 693 F HN 0.037 nan 8.300 nan 0.000 0.487 694 I N 0.074 120.790 120.570 0.243 0.000 2.315 694 I HA -0.125 4.041 4.170 -0.006 0.000 0.248 694 I C 1.579 177.733 176.117 0.062 0.000 1.117 694 I CA 0.639 62.012 61.300 0.122 0.000 1.404 694 I CB -0.150 37.898 38.000 0.080 0.000 1.071 694 I HN 0.038 nan 8.210 nan 0.000 0.419 695 A N 0.585 123.425 122.820 0.033 0.000 3.074 695 A HA 0.102 4.418 4.320 -0.006 0.000 0.251 695 A C 1.692 179.231 177.584 -0.076 0.000 1.695 695 A CA 0.516 52.537 52.037 -0.027 0.000 1.343 695 A CB -0.930 18.030 19.000 -0.067 0.000 1.078 695 A HN 0.574 nan 8.150 nan 0.000 0.644 696 S N -0.057 115.639 115.700 -0.006 0.000 2.493 696 S HA -0.182 4.284 4.470 -0.006 0.000 0.243 696 S C 1.324 175.913 174.600 -0.019 0.000 0.991 696 S CA 1.442 59.648 58.200 0.011 0.000 0.957 696 S CB -0.413 62.775 63.200 -0.019 0.000 0.756 696 S HN 0.661 nan 8.310 nan 0.000 0.521 697 N N 1.796 120.482 118.700 -0.023 0.000 2.383 697 N HA 0.292 5.029 4.740 -0.006 0.000 0.192 697 N C 0.463 176.005 175.510 0.054 0.000 1.141 697 N CA 0.790 53.877 53.050 0.062 0.000 0.851 697 N CB 0.031 38.588 38.487 0.117 0.000 0.976 697 N HN 0.663 nan 8.380 nan 0.000 0.465 698 G N -0.687 107.979 108.800 -0.223 0.000 2.784 698 G HA2 -0.040 3.916 3.960 -0.006 0.000 0.686 698 G HA3 -0.040 3.916 3.960 -0.006 0.000 0.686 698 G C -0.589 174.099 174.900 -0.352 0.000 1.156 698 G CA -0.413 44.354 45.100 -0.554 0.000 0.757 698 G HN 0.454 nan 8.290 nan 0.000 0.642 699 T N -1.075 113.176 114.554 -0.505 0.000 2.893 699 T HA 0.775 5.121 4.350 -0.006 0.000 0.291 699 T C -0.347 174.517 174.700 0.274 0.000 1.028 699 T CA -0.734 61.378 62.100 0.019 0.000 0.995 699 T CB 2.279 71.232 68.868 0.141 0.000 1.051 699 T HN 1.592 nan 8.240 nan 0.000 0.470 700 L N 3.235 124.682 121.223 0.374 0.000 2.356 700 L HA 0.785 5.121 4.340 -0.006 0.000 0.277 700 L C -1.723 175.513 176.870 0.610 0.000 0.996 700 L CA -1.087 54.050 54.840 0.494 0.000 0.822 700 L CB 1.391 43.635 42.059 0.307 0.000 1.256 700 L HN 0.794 nan 8.230 nan 0.000 0.413 701 F N 5.307 125.533 119.950 0.460 0.000 2.460 701 F HA 0.528 5.052 4.527 -0.006 0.000 0.341 701 F C -0.640 175.135 175.800 -0.042 0.000 1.130 701 F CA -0.974 57.112 58.000 0.144 0.000 0.962 701 F CB 1.148 40.173 39.000 0.041 0.000 1.171 701 F HN 0.425 nan 8.300 nan 0.000 0.436 702 N N 4.867 123.498 118.700 -0.116 0.000 2.443 702 N HA 0.400 5.136 4.740 -0.006 0.000 0.295 702 N C -1.265 173.895 175.510 -0.583 0.000 1.076 702 N CA -0.291 52.567 53.050 -0.320 0.000 0.919 702 N CB 1.892 40.339 38.487 -0.066 0.000 1.176 702 N HN 0.678 nan 8.380 nan 0.000 0.487 703 Q N 0.777 120.261 119.800 -0.527 0.000 2.340 703 Q HA 0.307 4.644 4.340 -0.006 0.000 0.276 703 Q C -1.359 174.550 176.000 -0.152 0.000 1.048 703 Q CA -0.636 54.934 55.803 -0.389 0.000 0.832 703 Q CB 2.840 31.291 28.738 -0.478 0.000 1.373 703 Q HN 0.397 nan 8.270 nan 0.000 0.409 704 K N 2.772 123.061 120.400 -0.185 0.000 2.376 704 K HA 0.537 4.854 4.320 -0.006 0.000 0.257 704 K C -1.645 174.814 176.600 -0.235 0.000 0.939 704 K CA -0.293 55.931 56.287 -0.105 0.000 0.809 704 K CB 0.907 33.356 32.500 -0.084 0.000 1.121 704 K HN 0.359 nan 8.250 nan 0.000 0.425 705 F N 1.917 121.907 119.950 0.065 0.000 2.507 705 F HA 0.275 4.798 4.527 -0.006 0.000 0.327 705 F C 0.604 176.421 175.800 0.028 0.000 1.068 705 F CA -0.798 57.236 58.000 0.055 0.000 0.965 705 F CB 1.266 40.265 39.000 -0.002 0.000 1.192 705 F HN 0.521 nan 8.300 nan 0.000 0.476 706 H N 3.631 122.816 119.070 0.192 0.000 2.652 706 H HA 0.155 4.707 4.556 -0.006 0.000 0.349 706 H C -1.958 173.419 175.328 0.083 0.000 1.099 706 H CA -1.658 54.442 56.048 0.086 0.000 1.417 706 H CB 1.807 31.602 29.762 0.055 0.000 1.457 706 H HN 0.290 nan 8.280 nan 0.000 0.568 707 P HA -0.204 nan 4.420 nan 0.000 0.217 707 P C 1.506 178.818 177.300 0.020 0.000 1.148 707 P CA 2.224 65.231 63.100 -0.154 0.000 0.834 707 P CB 0.102 31.651 31.700 -0.250 0.000 0.783 708 S N -0.895 114.959 115.700 0.257 0.000 2.442 708 S HA -0.086 4.381 4.470 -0.006 0.000 0.236 708 S C 1.996 176.652 174.600 0.094 0.000 1.007 708 S CA 1.011 59.336 58.200 0.208 0.000 0.965 708 S CB -1.221 62.134 63.200 0.257 0.000 0.773 708 S HN 0.141 nan 8.310 nan 0.000 0.504 709 A N 0.729 123.608 122.820 0.098 0.000 2.119 709 A HA 0.344 4.660 4.320 -0.006 0.000 0.217 709 A C 1.757 179.248 177.584 -0.154 0.000 1.153 709 A CA 0.699 52.721 52.037 -0.026 0.000 0.692 709 A CB -0.366 18.638 19.000 0.007 0.000 0.799 709 A HN 0.487 nan 8.150 nan 0.000 0.458 710 L N -0.741 120.406 121.223 -0.127 0.000 2.728 710 L HA 0.217 4.554 4.340 -0.006 0.000 0.238 710 L C 0.828 177.640 176.870 -0.097 0.000 1.143 710 L CA 0.186 54.929 54.840 -0.162 0.000 0.937 710 L CB 0.122 42.079 42.059 -0.171 0.000 1.225 710 L HN 0.220 nan 8.230 nan 0.000 0.507 711 K N 1.047 121.411 120.400 -0.060 0.000 2.401 711 K HA 0.394 4.710 4.320 -0.006 0.000 0.278 711 K C 0.573 177.143 176.600 -0.050 0.000 1.018 711 K CA 0.800 57.063 56.287 -0.040 0.000 0.981 711 K CB 0.222 32.713 32.500 -0.016 0.000 0.933 711 K HN 0.186 nan 8.250 nan 0.000 0.477 712 G N 3.553 112.327 108.800 -0.043 0.000 2.880 712 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.617 712 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.617 712 G C 0.152 175.017 174.900 -0.059 0.000 1.493 712 G CA -0.142 44.930 45.100 -0.046 0.000 0.916 712 G HN 0.818 nan 8.290 nan 0.000 0.553 713 D N 0.176 120.543 120.400 -0.056 0.000 2.149 713 D HA -0.123 4.514 4.640 -0.006 0.000 0.198 713 D C 2.186 178.443 176.300 -0.072 0.000 0.990 713 D CA 1.562 55.525 54.000 -0.062 0.000 0.839 713 D CB -0.115 40.654 40.800 -0.053 0.000 0.948 713 D HN 0.451 nan 8.370 nan 0.000 0.460 714 N N 0.424 119.083 118.700 -0.068 0.000 2.149 714 N HA -0.117 4.620 4.740 -0.006 0.000 0.188 714 N C 1.879 177.327 175.510 -0.103 0.000 1.019 714 N CA 1.720 54.725 53.050 -0.075 0.000 0.857 714 N CB -0.397 38.052 38.487 -0.063 0.000 0.997 714 N HN 0.167 nan 8.380 nan 0.000 0.426 715 G N 0.278 109.013 108.800 -0.109 0.000 2.422 715 G HA2 -0.158 3.798 3.960 -0.006 0.000 0.218 715 G HA3 -0.158 3.798 3.960 -0.006 0.000 0.218 715 G C 1.462 176.248 174.900 -0.191 0.000 1.146 715 G CA 0.551 45.559 45.100 -0.154 0.000 0.769 715 G HN 0.308 nan 8.290 nan 0.000 0.547 716 L N -0.129 121.005 121.223 -0.147 0.000 2.141 716 L HA 0.015 4.351 4.340 -0.006 0.000 0.209 716 L C 3.010 179.788 176.870 -0.153 0.000 1.094 716 L CA 0.767 55.519 54.840 -0.147 0.000 0.763 716 L CB -0.319 41.681 42.059 -0.099 0.000 0.908 716 L HN 0.254 nan 8.230 nan 0.000 0.437 717 M N -0.853 118.668 119.600 -0.131 0.000 2.288 717 M HA -0.092 4.385 4.480 -0.006 0.000 0.266 717 M C 1.769 177.981 176.300 -0.147 0.000 1.072 717 M CA 1.014 56.243 55.300 -0.118 0.000 1.132 717 M CB -0.413 32.135 32.600 -0.088 0.000 1.386 717 M HN 0.277 nan 8.290 nan 0.000 0.432 718 N N 0.979 119.573 118.700 -0.177 0.000 2.142 718 N HA -0.091 4.646 4.740 -0.006 0.000 0.186 718 N C 1.753 177.094 175.510 -0.281 0.000 1.023 718 N CA 0.971 53.900 53.050 -0.203 0.000 0.852 718 N CB -0.316 38.042 38.487 -0.216 0.000 0.998 718 N HN 0.280 nan 8.380 nan 0.000 0.424 719 L N 1.157 122.158 121.223 -0.371 0.000 2.083 719 L HA -0.049 4.287 4.340 -0.006 0.000 0.209 719 L C 1.791 178.428 176.870 -0.388 0.000 1.083 719 L CA 1.332 55.866 54.840 -0.510 0.000 0.752 719 L CB -0.726 40.980 42.059 -0.587 0.000 0.899 719 L HN 0.057 nan 8.230 nan 0.000 0.433 720 S N -0.436 115.104 115.700 -0.267 0.000 2.383 720 S HA -0.123 4.344 4.470 -0.006 0.000 0.227 720 S C 2.028 176.528 174.600 -0.168 0.000 1.026 720 S CA 1.417 59.498 58.200 -0.199 0.000 0.981 720 S CB 0.047 63.173 63.200 -0.123 0.000 0.818 720 S HN 0.490 nan 8.310 nan 0.000 0.472 721 S N 1.525 117.136 115.700 -0.149 0.000 2.387 721 S HA 0.032 4.499 4.470 -0.006 0.000 0.226 721 S C 1.788 176.328 174.600 -0.100 0.000 1.026 721 S CA 0.593 58.730 58.200 -0.104 0.000 0.972 721 S CB -0.385 62.764 63.200 -0.086 0.000 0.814 721 S HN 0.322 nan 8.310 nan 0.000 0.477 722 L N 2.107 123.247 121.223 -0.139 0.000 2.012 722 L HA -0.072 4.264 4.340 -0.006 0.000 0.210 722 L C 1.951 178.775 176.870 -0.078 0.000 1.073 722 L CA 1.663 56.448 54.840 -0.092 0.000 0.748 722 L CB -0.519 41.458 42.059 -0.136 0.000 0.891 722 L HN 0.284 nan 8.230 nan 0.000 0.431 723 I N -1.116 119.337 120.570 -0.195 0.000 2.142 723 I HA -0.292 3.875 4.170 -0.006 0.000 0.240 723 I C 2.609 178.527 176.117 -0.332 0.000 1.078 723 I CA 0.916 62.002 61.300 -0.357 0.000 1.343 723 I CB -0.473 37.212 38.000 -0.526 0.000 1.046 723 I HN 0.249 nan 8.210 nan 0.000 0.405 724 R N 0.729 121.128 120.500 -0.168 0.000 2.083 724 R HA -0.127 4.209 4.340 -0.006 0.000 0.237 724 R C 2.458 178.775 176.300 0.029 0.000 1.137 724 R CA 1.677 57.752 56.100 -0.040 0.000 0.951 724 R CB -1.062 29.225 30.300 -0.022 0.000 0.851 724 R HN 0.338 nan 8.270 nan 0.000 0.434 725 S N 0.456 116.172 115.700 0.026 0.000 2.368 725 S HA -0.167 4.300 4.470 -0.006 0.000 0.225 725 S C 1.726 176.409 174.600 0.138 0.000 1.030 725 S CA 1.192 59.436 58.200 0.073 0.000 0.999 725 S CB -0.441 62.797 63.200 0.062 0.000 0.844 725 S HN 0.379 nan 8.310 nan 0.000 0.459 726 Y N 1.414 121.724 120.300 0.017 0.000 2.242 726 Y HA -0.078 4.468 4.550 -0.006 0.000 0.291 726 Y C 1.738 177.786 175.900 0.246 0.000 1.137 726 Y CA 1.012 59.164 58.100 0.087 0.000 1.181 726 Y CB -0.436 38.056 38.460 0.053 0.000 0.989 726 Y HN 0.165 nan 8.280 nan 0.000 0.527 727 F N 0.478 120.372 119.950 -0.094 0.000 2.259 727 F HA -0.090 4.434 4.527 -0.005 0.000 0.298 727 F C 2.072 177.810 175.800 -0.102 0.000 1.088 727 F CA 1.022 58.920 58.000 -0.169 0.000 1.358 727 F CB -0.981 38.002 39.000 -0.028 0.000 1.040 727 F HN 0.101 nan 8.300 nan 0.000 0.505 728 D N -0.278 120.218 120.400 0.160 0.000 2.219 728 D HA -0.133 4.504 4.640 -0.006 0.000 0.205 728 D C 1.736 178.081 176.300 0.075 0.000 0.970 728 D CA 0.903 54.966 54.000 0.104 0.000 0.851 728 D CB -0.339 40.514 40.800 0.087 0.000 0.943 728 D HN 0.367 nan 8.370 nan 0.000 0.488 729 Q N 0.243 120.075 119.800 0.053 0.000 2.322 729 Q HA 0.033 4.370 4.340 -0.006 0.000 0.203 729 Q C -0.251 175.759 176.000 0.016 0.000 0.923 729 Q CA 0.038 55.871 55.803 0.051 0.000 0.949 729 Q CB 0.400 29.182 28.738 0.074 0.000 1.039 729 Q HN -0.035 nan 8.270 nan 0.000 0.496 730 K N -1.008 119.367 120.400 -0.041 0.000 3.263 730 K HA -0.109 4.208 4.320 -0.006 0.000 0.277 730 K C -0.055 176.339 176.600 -0.344 0.000 1.207 730 K CA 0.787 57.011 56.287 -0.105 0.000 0.818 730 K CB -2.276 30.302 32.500 0.130 0.000 1.313 730 K HN 0.453 nan 8.250 nan 0.000 0.512 731 G N -0.320 108.098 108.800 -0.636 0.000 2.503 731 G HA2 0.415 4.372 3.960 -0.006 0.000 0.257 731 G HA3 0.415 4.372 3.960 -0.006 0.000 0.257 731 G C 0.647 175.130 174.900 -0.694 0.000 1.214 731 G CA -0.501 43.883 45.100 -1.193 0.000 0.839 731 G HN 0.143 nan 8.290 nan 0.000 0.559 732 F N 0.054 119.601 119.950 -0.671 0.000 2.243 732 F HA 0.274 4.798 4.527 -0.006 0.000 0.287 732 F C 1.024 176.841 175.800 0.028 0.000 1.067 732 F CA 1.260 59.100 58.000 -0.267 0.000 1.304 732 F CB 0.270 39.277 39.000 0.011 0.000 1.087 732 F HN 0.640 nan 8.300 nan 0.000 0.513 733 H N -1.377 118.009 119.070 0.525 0.000 3.017 733 H HA 0.576 5.128 4.556 -0.006 0.000 0.346 733 H C -1.975 173.689 175.328 0.560 0.000 1.286 733 H CA -0.816 55.508 56.048 0.460 0.000 1.120 733 H CB 1.962 31.920 29.762 0.326 0.000 1.860 733 H HN -0.036 nan 8.280 nan 0.000 0.542 734 V N 2.741 122.223 119.914 -0.719 0.000 3.098 734 V HA 0.401 4.517 4.120 -0.006 0.000 0.294 734 V C -2.023 173.498 176.094 -0.954 0.000 1.351 734 V CA -0.128 61.660 62.300 -0.853 0.000 0.999 734 V CB 1.995 33.501 31.823 -0.527 0.000 1.104 734 V HN 1.150 nan 8.190 nan 0.000 0.438 735 Q N 4.327 123.527 119.800 -1.001 0.000 2.418 735 Q HA 0.705 5.041 4.340 -0.006 0.000 0.282 735 Q C -2.197 173.315 176.000 -0.814 0.000 1.044 735 Q CA -0.746 54.700 55.803 -0.595 0.000 0.813 735 Q CB 2.646 31.309 28.738 -0.124 0.000 1.428 735 Q HN 0.534 nan 8.270 nan 0.000 0.402 736 F N 0.437 120.395 119.950 0.014 0.000 2.551 736 F HA 0.491 5.014 4.527 -0.006 0.000 0.316 736 F C -0.003 175.815 175.800 0.031 0.000 1.089 736 F CA -0.958 57.052 58.000 0.016 0.000 0.915 736 F CB 1.885 40.943 39.000 0.096 0.000 1.186 736 F HN 0.457 nan 8.300 nan 0.000 0.456 737 N N 1.163 119.978 118.700 0.191 0.000 2.438 737 N HA 0.526 5.263 4.740 -0.006 0.000 0.282 737 N C -1.287 174.304 175.510 0.135 0.000 1.037 737 N CA -0.207 52.903 53.050 0.101 0.000 0.942 737 N CB 2.148 40.650 38.487 0.024 0.000 1.136 737 N HN 0.372 nan 8.380 nan 0.000 0.481 738 V N 4.748 124.711 119.914 0.082 0.000 2.380 738 V HA 0.479 4.596 4.120 -0.006 0.000 0.268 738 V C -0.129 175.951 176.094 -0.022 0.000 1.008 738 V CA -0.478 61.857 62.300 0.058 0.000 0.823 738 V CB 0.439 32.288 31.823 0.043 0.000 1.053 738 V HN 0.549 nan 8.190 nan 0.000 0.446 739 I N 1.557 122.091 120.570 -0.061 0.000 2.913 739 I HA 0.514 4.680 4.170 -0.006 0.000 0.302 739 I C -1.343 174.673 176.117 -0.169 0.000 1.246 739 I CA -0.497 60.732 61.300 -0.118 0.000 1.010 739 I CB 2.726 40.650 38.000 -0.127 0.000 1.259 739 I HN 0.429 nan 8.210 nan 0.000 0.434 740 D N 5.326 125.611 120.400 -0.191 0.000 2.264 740 D HA 0.113 4.750 4.640 -0.006 0.000 0.250 740 D C 0.653 176.862 176.300 -0.152 0.000 1.113 740 D CA 0.007 53.891 54.000 -0.194 0.000 0.871 740 D CB 1.862 42.560 40.800 -0.170 0.000 1.167 740 D HN 0.557 nan 8.370 nan 0.000 0.447 741 K N 3.334 123.671 120.400 -0.104 0.000 2.113 741 K HA -0.202 4.115 4.320 -0.006 0.000 0.208 741 K C 1.499 178.029 176.600 -0.117 0.000 1.047 741 K CA 1.330 57.558 56.287 -0.098 0.000 0.928 741 K CB 0.227 32.699 32.500 -0.047 0.000 0.716 741 K HN 0.353 nan 8.250 nan 0.000 0.446 742 K N 0.288 120.632 120.400 -0.093 0.000 2.103 742 K HA -0.118 4.199 4.320 -0.006 0.000 0.207 742 K C 1.988 178.491 176.600 -0.162 0.000 1.048 742 K CA 1.210 57.441 56.287 -0.094 0.000 0.930 742 K CB -0.072 32.397 32.500 -0.052 0.000 0.716 742 K HN 0.163 nan 8.250 nan 0.000 0.444 743 I N 1.275 121.723 120.570 -0.204 0.000 2.315 743 I HA -0.210 3.957 4.170 -0.006 0.000 0.248 743 I C 2.161 177.977 176.117 -0.502 0.000 1.117 743 I CA 1.411 62.517 61.300 -0.325 0.000 1.404 743 I CB -0.899 36.954 38.000 -0.244 0.000 1.071 743 I HN 0.174 nan 8.210 nan 0.000 0.419 744 L N -0.042 120.914 121.223 -0.445 0.000 2.093 744 L HA -0.163 4.174 4.340 -0.006 0.000 0.208 744 L C 2.604 179.299 176.870 -0.292 0.000 1.085 744 L CA 1.023 55.504 54.840 -0.598 0.000 0.755 744 L CB -0.537 41.197 42.059 -0.541 0.000 0.904 744 L HN 0.183 nan 8.230 nan 0.000 0.435 745 L N -0.246 120.865 121.223 -0.186 0.000 2.093 745 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 745 L C 2.911 179.721 176.870 -0.101 0.000 1.085 745 L CA 1.054 55.844 54.840 -0.083 0.000 0.755 745 L CB -0.759 41.263 42.059 -0.062 0.000 0.904 745 L HN 0.234 nan 8.230 nan 0.000 0.435 746 A N 0.279 122.971 122.820 -0.213 0.000 1.902 746 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 746 A C 2.557 179.987 177.584 -0.258 0.000 1.181 746 A CA 1.649 53.555 52.037 -0.219 0.000 0.623 746 A CB -0.694 18.118 19.000 -0.313 0.000 0.818 746 A HN 0.382 nan 8.150 nan 0.000 0.443 747 A N -0.790 121.727 122.820 -0.505 0.000 1.978 747 A HA -0.235 4.082 4.320 -0.006 0.000 0.220 747 A C 2.105 179.768 177.584 0.133 0.000 1.170 747 A CA 1.722 53.648 52.037 -0.184 0.000 0.636 747 A CB -0.519 18.405 19.000 -0.127 0.000 0.810 747 A HN 0.682 nan 8.150 nan 0.000 0.448 748 Q N -1.048 118.832 119.800 0.134 0.000 2.123 748 Q HA -0.105 4.231 4.340 -0.006 0.000 0.199 748 Q C 2.144 178.187 176.000 0.071 0.000 0.966 748 Q CA 1.438 57.314 55.803 0.121 0.000 0.845 748 Q CB -0.082 28.722 28.738 0.110 0.000 0.907 748 Q HN 0.702 nan 8.270 nan 0.000 0.439 749 K N 0.316 120.751 120.400 0.058 0.000 2.044 749 K HA -0.016 4.300 4.320 -0.006 0.000 0.204 749 K C 0.224 176.875 176.600 0.086 0.000 1.049 749 K CA 0.749 57.071 56.287 0.058 0.000 0.945 749 K CB 0.447 32.975 32.500 0.047 0.000 0.724 749 K HN 0.054 nan 8.250 nan 0.000 0.440 750 N N 0.689 119.472 118.700 0.137 0.000 2.841 750 N HA 0.151 4.888 4.740 -0.006 0.000 0.257 750 N C -2.490 173.162 175.510 0.237 0.000 1.396 750 N CA -1.145 52.005 53.050 0.167 0.000 0.823 750 N CB 1.746 40.340 38.487 0.178 0.000 1.162 750 N HN -0.025 nan 8.380 nan 0.000 0.503 751 P HA -0.161 nan 4.420 nan 0.000 0.216 751 P C 0.870 178.265 177.300 0.159 0.000 1.153 751 P CA 1.462 64.670 63.100 0.181 0.000 0.858 751 P CB 0.509 32.271 31.700 0.104 0.000 0.789 752 E N -0.129 120.130 120.200 0.098 0.000 2.171 752 E HA -0.199 4.148 4.350 -0.006 0.000 0.197 752 E C 1.740 178.343 176.600 0.005 0.000 0.997 752 E CA 1.205 57.634 56.400 0.048 0.000 0.810 752 E CB -0.753 28.964 29.700 0.028 0.000 0.738 752 E HN 0.284 nan 8.360 nan 0.000 0.467 753 K N -0.271 120.118 120.400 -0.018 0.000 2.296 753 K HA -0.009 4.308 4.320 -0.006 0.000 0.200 753 K C 0.205 176.507 176.600 -0.497 0.000 1.048 753 K CA 0.654 56.778 56.287 -0.272 0.000 0.966 753 K CB 0.235 32.502 32.500 -0.389 0.000 0.754 753 K HN 0.311 nan 8.250 nan 0.000 0.466 754 Y N 0.924 121.247 120.300 0.037 0.000 2.557 754 Y HA 0.250 4.796 4.550 -0.006 0.000 0.352 754 Y C 1.268 177.206 175.900 0.062 0.000 0.918 754 Y CA -0.441 57.684 58.100 0.042 0.000 1.232 754 Y CB 0.436 38.922 38.460 0.044 0.000 1.235 754 Y HN -0.047 nan 8.280 nan 0.000 0.596 755 Q N 0.473 120.342 119.800 0.115 0.000 2.297 755 Q HA -0.117 4.219 4.340 -0.006 0.000 0.204 755 Q C 0.899 176.957 176.000 0.097 0.000 0.962 755 Q CA 1.357 57.221 55.803 0.102 0.000 0.879 755 Q CB 0.214 28.986 28.738 0.056 0.000 0.947 755 Q HN 0.631 nan 8.270 nan 0.000 0.462 756 D N -0.172 120.278 120.400 0.082 0.000 2.340 756 D HA -0.020 4.616 4.640 -0.006 0.000 0.217 756 D C 0.225 176.577 176.300 0.087 0.000 1.081 756 D CA -0.271 53.771 54.000 0.069 0.000 0.842 756 D CB -0.112 40.710 40.800 0.037 0.000 0.934 756 D HN 0.052 nan 8.370 nan 0.000 0.511 757 L N 1.708 123.009 121.223 0.130 0.000 2.456 757 L HA 0.200 4.536 4.340 -0.006 0.000 0.277 757 L C -0.676 176.258 176.870 0.107 0.000 1.124 757 L CA -0.122 54.786 54.840 0.114 0.000 0.880 757 L CB 0.078 42.218 42.059 0.134 0.000 1.192 757 L HN -0.088 nan 8.230 nan 0.000 0.463 758 I N 6.144 126.752 120.570 0.064 0.000 2.392 758 I HA 0.468 4.634 4.170 -0.006 0.000 0.295 758 I C -0.022 176.117 176.117 0.037 0.000 0.985 758 I CA -0.498 60.842 61.300 0.066 0.000 1.221 758 I CB 1.549 39.578 38.000 0.048 0.000 1.366 758 I HN 0.347 nan 8.210 nan 0.000 0.467 759 V N 5.801 125.748 119.914 0.056 0.000 3.007 759 V HA 0.458 4.575 4.120 -0.006 0.000 0.311 759 V C -0.341 175.745 176.094 -0.014 0.000 1.120 759 V CA -0.928 61.386 62.300 0.024 0.000 0.980 759 V CB 3.112 34.973 31.823 0.063 0.000 1.033 759 V HN 0.715 nan 8.190 nan 0.000 0.429 760 R N 2.095 122.573 120.500 -0.037 0.000 2.234 760 R HA 0.514 4.850 4.340 -0.006 0.000 0.324 760 R C 0.050 176.258 176.300 -0.153 0.000 1.054 760 R CA 0.225 56.269 56.100 -0.093 0.000 0.912 760 R CB 1.012 31.289 30.300 -0.038 0.000 1.030 760 R HN 0.523 nan 8.270 nan 0.000 0.455 761 V N 2.630 122.329 119.914 -0.358 0.000 2.523 761 V HA 0.398 4.515 4.120 -0.006 0.000 0.226 761 V C 0.202 176.169 176.094 -0.211 0.000 1.107 761 V CA 1.037 63.120 62.300 -0.363 0.000 1.121 761 V CB -0.269 31.125 31.823 -0.714 0.000 0.753 761 V HN 0.815 nan 8.190 nan 0.000 0.497 762 A N -0.982 121.700 122.820 -0.229 0.000 2.741 762 A HA 0.574 4.890 4.320 -0.006 0.000 0.298 762 A C 0.465 178.212 177.584 0.273 0.000 1.153 762 A CA 0.434 52.523 52.037 0.087 0.000 0.816 762 A CB 0.541 19.644 19.000 0.172 0.000 1.396 762 A HN 1.574 nan 8.150 nan 0.000 0.407 763 G N 0.661 109.595 108.800 0.224 0.000 2.176 763 G HA2 -0.075 3.882 3.960 -0.006 0.000 0.253 763 G HA3 -0.075 3.882 3.960 -0.006 0.000 0.253 763 G C -0.072 175.077 174.900 0.415 0.000 0.979 763 G CA 0.989 46.259 45.100 0.282 0.000 0.641 763 G HN 2.427 nan 8.290 nan 0.000 0.530 764 Y N -1.713 118.676 120.300 0.148 0.000 2.641 764 Y HA 0.744 5.290 4.550 -0.006 0.000 0.333 764 Y C -0.334 175.594 175.900 0.047 0.000 1.174 764 Y CA -0.836 57.312 58.100 0.079 0.000 1.057 764 Y CB 0.465 38.928 38.460 0.004 0.000 1.322 764 Y HN 0.223 nan 8.280 nan 0.000 0.457 765 S N 1.127 116.850 115.700 0.037 0.000 2.651 765 S HA 0.961 5.428 4.470 -0.006 0.000 0.291 765 S C -0.601 174.023 174.600 0.041 0.000 1.141 765 S CA -0.127 58.048 58.200 -0.041 0.000 1.027 765 S CB 1.480 64.691 63.200 0.018 0.000 1.043 765 S HN 1.063 nan 8.310 nan 0.000 0.530 766 A N 1.187 124.016 122.820 0.015 0.000 2.594 766 A HA 0.625 4.941 4.320 -0.006 0.000 0.291 766 A C -1.069 176.571 177.584 0.094 0.000 1.105 766 A CA -0.751 51.339 52.037 0.088 0.000 0.694 766 A CB 1.130 20.191 19.000 0.100 0.000 1.291 766 A HN 0.709 nan 8.150 nan 0.000 0.410 767 Q N 0.968 120.834 119.800 0.109 0.000 2.324 767 Q HA 0.228 4.564 4.340 -0.006 0.000 0.257 767 Q C 0.131 176.209 176.000 0.130 0.000 1.080 767 Q CA -0.331 55.548 55.803 0.127 0.000 0.907 767 Q CB 0.038 28.852 28.738 0.127 0.000 1.274 767 Q HN 0.706 nan 8.270 nan 0.000 0.434 768 F N 5.598 125.554 119.950 0.010 0.000 2.063 768 F HA -0.338 4.185 4.527 -0.006 0.000 0.298 768 F C 1.627 177.423 175.800 -0.006 0.000 1.105 768 F CA 2.481 60.476 58.000 -0.009 0.000 1.215 768 F CB -0.130 38.861 39.000 -0.015 0.000 0.972 768 F HN 0.806 nan 8.300 nan 0.000 0.483 769 I N -1.228 119.379 120.570 0.061 0.000 2.916 769 I HA -0.117 4.050 4.170 -0.006 0.000 0.267 769 I C 1.941 178.003 176.117 -0.093 0.000 1.263 769 I CA 1.431 62.710 61.300 -0.036 0.000 1.471 769 I CB -0.912 37.142 38.000 0.091 0.000 1.089 769 I HN 0.262 nan 8.210 nan 0.000 0.468 770 S N 0.694 116.345 115.700 -0.082 0.000 2.558 770 S HA 0.288 4.754 4.470 -0.006 0.000 0.217 770 S C 0.713 175.161 174.600 -0.253 0.000 0.975 770 S CA -0.395 57.722 58.200 -0.139 0.000 0.912 770 S CB -0.500 62.656 63.200 -0.073 0.000 0.776 770 S HN 0.425 nan 8.310 nan 0.000 0.526 771 L N 2.530 123.600 121.223 -0.256 0.000 2.350 771 L HA 0.368 4.705 4.340 -0.006 0.000 0.275 771 L C 0.579 177.296 176.870 -0.255 0.000 1.099 771 L CA -0.658 54.026 54.840 -0.260 0.000 0.808 771 L CB 0.694 42.578 42.059 -0.292 0.000 1.149 771 L HN 0.272 nan 8.230 nan 0.000 0.442 772 D N 2.330 122.618 120.400 -0.187 0.000 2.400 772 D HA -0.049 4.587 4.640 -0.006 0.000 0.238 772 D C 0.767 176.973 176.300 -0.157 0.000 1.157 772 D CA 0.058 53.971 54.000 -0.145 0.000 0.889 772 D CB 1.088 41.829 40.800 -0.099 0.000 1.199 772 D HN 0.478 nan 8.370 nan 0.000 0.436 773 K N 0.894 121.221 120.400 -0.123 0.000 2.063 773 K HA -0.168 4.148 4.320 -0.006 0.000 0.208 773 K C 2.151 178.704 176.600 -0.078 0.000 1.048 773 K CA 1.661 57.882 56.287 -0.109 0.000 0.928 773 K CB -0.180 32.281 32.500 -0.065 0.000 0.713 773 K HN 0.493 nan 8.250 nan 0.000 0.442 774 S N 1.287 116.954 115.700 -0.054 0.000 2.383 774 S HA -0.154 4.313 4.470 -0.006 0.000 0.229 774 S C 2.022 176.602 174.600 -0.033 0.000 1.030 774 S CA 1.134 59.316 58.200 -0.030 0.000 1.002 774 S CB -0.568 62.625 63.200 -0.012 0.000 0.829 774 S HN 0.230 nan 8.310 nan 0.000 0.467 775 I N 1.570 122.106 120.570 -0.056 0.000 2.406 775 I HA -0.123 4.044 4.170 -0.006 0.000 0.249 775 I C 2.968 179.053 176.117 -0.054 0.000 1.122 775 I CA 0.964 62.233 61.300 -0.051 0.000 1.431 775 I CB -0.439 37.523 38.000 -0.064 0.000 1.087 775 I HN 0.343 nan 8.210 nan 0.000 0.424 776 Q N 0.805 120.536 119.800 -0.116 0.000 2.050 776 Q HA -0.194 4.143 4.340 -0.006 0.000 0.202 776 Q C 1.989 178.024 176.000 0.058 0.000 0.980 776 Q CA 1.480 57.226 55.803 -0.096 0.000 0.840 776 Q CB -0.228 28.325 28.738 -0.310 0.000 0.898 776 Q HN 0.500 nan 8.270 nan 0.000 0.424 777 N N 0.912 119.623 118.700 0.017 0.000 2.166 777 N HA -0.167 4.569 4.740 -0.006 0.000 0.186 777 N C 1.347 176.873 175.510 0.028 0.000 1.019 777 N CA 1.383 54.451 53.050 0.031 0.000 0.856 777 N CB -0.369 38.125 38.487 0.011 0.000 0.993 777 N HN 0.251 nan 8.380 nan 0.000 0.426 778 D N 0.847 121.257 120.400 0.017 0.000 2.097 778 D HA -0.027 4.609 4.640 -0.006 0.000 0.195 778 D C 2.043 178.356 176.300 0.023 0.000 0.989 778 D CA 0.680 54.689 54.000 0.016 0.000 0.827 778 D CB -0.116 40.690 40.800 0.009 0.000 0.966 778 D HN 0.204 nan 8.370 nan 0.000 0.456 779 I N 0.161 120.754 120.570 0.039 0.000 2.179 779 I HA -0.232 3.934 4.170 -0.006 0.000 0.242 779 I C 2.382 178.519 176.117 0.033 0.000 1.088 779 I CA 0.718 62.045 61.300 0.044 0.000 1.357 779 I CB -0.203 37.853 38.000 0.093 0.000 1.051 779 I HN 0.087 nan 8.210 nan 0.000 0.409 780 I N 0.854 121.457 120.570 0.055 0.000 2.264 780 I HA -0.284 3.882 4.170 -0.006 0.000 0.248 780 I C 2.613 178.728 176.117 -0.004 0.000 1.111 780 I CA 1.355 62.668 61.300 0.021 0.000 1.382 780 I CB -0.429 37.597 38.000 0.043 0.000 1.060 780 I HN 0.189 nan 8.210 nan 0.000 0.418 781 A N 0.544 123.365 122.820 0.002 0.000 2.168 781 A HA -0.029 4.288 4.320 -0.006 0.000 0.215 781 A C 1.232 178.802 177.584 -0.022 0.000 1.152 781 A CA 0.234 52.265 52.037 -0.010 0.000 0.716 781 A CB -0.422 18.578 19.000 -0.001 0.000 0.794 781 A HN 0.282 nan 8.150 nan 0.000 0.465 782 R N 0.820 121.307 120.500 -0.023 0.000 2.623 782 R HA 0.189 4.526 4.340 -0.006 0.000 0.271 782 R C -0.192 176.059 176.300 -0.080 0.000 1.043 782 R CA 0.156 56.234 56.100 -0.036 0.000 1.083 782 R CB 0.069 30.350 30.300 -0.031 0.000 0.974 782 R HN 0.219 nan 8.270 nan 0.000 0.436 783 T N 2.434 116.923 114.554 -0.108 0.000 2.934 783 T HA -0.060 4.287 4.350 -0.006 0.000 0.306 783 T C 0.305 174.816 174.700 -0.315 0.000 1.042 783 T CA 0.359 62.325 62.100 -0.223 0.000 1.145 783 T CB 0.308 69.007 68.868 -0.280 0.000 0.982 783 T HN 0.462 nan 8.240 nan 0.000 0.544 784 E N 2.762 122.764 120.200 -0.329 0.000 2.151 784 E HA 0.197 4.543 4.350 -0.006 0.000 0.275 784 E C -0.638 175.731 176.600 -0.384 0.000 0.936 784 E CA -0.743 55.498 56.400 -0.265 0.000 0.777 784 E CB 0.579 30.218 29.700 -0.103 0.000 1.108 784 E HN 0.639 nan 8.360 nan 0.000 0.401 785 H N 1.666 120.600 119.070 -0.226 0.000 2.651 785 H HA 0.495 5.047 4.556 -0.006 0.000 0.353 785 H C -0.148 175.233 175.328 0.089 0.000 1.178 785 H CA -0.624 55.303 56.048 -0.201 0.000 1.224 785 H CB 1.893 31.331 29.762 -0.539 0.000 1.702 785 H HN 0.433 nan 8.280 nan 0.000 0.550 786 V N -0.826 119.292 119.914 0.340 0.000 3.102 786 V HA 0.661 4.778 4.120 -0.006 0.000 0.312 786 V C -0.297 175.973 176.094 0.295 0.000 1.135 786 V CA -0.935 61.557 62.300 0.320 0.000 1.022 786 V CB 2.577 34.477 31.823 0.129 0.000 1.056 786 V HN 0.636 nan 8.190 nan 0.000 0.436 787 M N 0.000 119.687 119.600 0.145 0.000 2.572 787 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 787 M CA 0.000 55.328 55.300 0.047 0.000 0.988 787 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 787 M HN 0.000 nan 8.290 nan 0.000 0.411