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 3dfs_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AASESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.055 177.300 -0.408 0.000 1.155 1 P CA 0.000 62.974 63.100 -0.211 0.000 0.800 1 P CB 0.000 31.538 31.700 -0.271 0.000 0.726 2 H N 0.686 119.730 119.070 -0.042 0.000 2.495 2 H HA 0.503 5.050 4.556 -0.014 0.000 0.348 2 H C -0.529 174.644 175.328 -0.259 0.000 1.113 2 H CA -0.417 55.545 56.048 -0.144 0.000 1.195 2 H CB 2.605 32.288 29.762 -0.133 0.000 1.521 2 H HN -0.052 nan 8.280 nan 0.000 0.509 3 S N 2.437 118.007 115.700 -0.217 0.000 2.499 3 S HA 0.174 4.636 4.470 -0.014 0.000 0.279 3 S C -0.471 173.845 174.600 -0.473 0.000 1.219 3 S CA -0.499 57.539 58.200 -0.270 0.000 1.062 3 S CB 0.080 63.186 63.200 -0.157 0.000 0.978 3 S HN 0.561 nan 8.310 nan 0.000 0.489 4 H N 4.314 123.318 119.070 -0.110 0.000 2.448 4 H HA 0.281 4.828 4.556 -0.014 0.000 0.237 4 H C -2.421 172.841 175.328 -0.109 0.000 1.391 4 H CA -1.600 54.394 56.048 -0.089 0.000 1.477 4 H CB 0.130 29.843 29.762 -0.082 0.000 1.520 4 H HN 0.525 nan 8.280 nan 0.000 0.502 5 P HA -0.117 nan 4.420 nan 0.000 0.252 5 P C 0.868 178.155 177.300 -0.021 0.000 1.126 5 P CA 0.332 63.409 63.100 -0.039 0.000 0.777 5 P CB 0.532 32.209 31.700 -0.038 0.000 0.711 6 A N 4.105 126.911 122.820 -0.023 0.000 2.016 6 A HA 0.066 4.377 4.320 -0.014 0.000 0.217 6 A C 0.733 178.307 177.584 -0.017 0.000 1.162 6 A CA 1.035 53.074 52.037 0.003 0.000 0.662 6 A CB -0.152 18.876 19.000 0.047 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.551 120.641 121.223 -0.052 0.000 2.388 7 L HA 0.415 4.746 4.340 -0.014 0.000 0.264 7 L C 0.165 176.972 176.870 -0.104 0.000 0.998 7 L CA -0.824 53.962 54.840 -0.090 0.000 0.817 7 L CB 2.363 44.326 42.059 -0.160 0.000 1.338 7 L HN 0.200 nan 8.230 nan 0.000 0.414 8 T N -2.484 112.015 114.554 -0.092 0.000 2.874 8 T HA 0.346 4.688 4.350 -0.014 0.000 0.281 8 T C -2.116 172.518 174.700 -0.110 0.000 0.994 8 T CA -1.767 60.285 62.100 -0.080 0.000 1.015 8 T CB 1.534 70.370 68.868 -0.053 0.000 1.028 8 T HN 0.301 nan 8.240 nan 0.000 0.523 9 P HA -0.064 nan 4.420 nan 0.000 0.216 9 P C 1.179 178.432 177.300 -0.079 0.000 1.150 9 P CA 1.024 64.070 63.100 -0.089 0.000 0.837 9 P CB 0.054 31.722 31.700 -0.054 0.000 0.786 10 E N -0.428 119.738 120.200 -0.057 0.000 2.051 10 E HA -0.190 4.152 4.350 -0.014 0.000 0.192 10 E C 2.157 178.730 176.600 -0.045 0.000 0.991 10 E CA 1.211 57.588 56.400 -0.039 0.000 0.799 10 E CB -0.848 28.836 29.700 -0.027 0.000 0.748 10 E HN 0.380 nan 8.360 nan 0.000 0.449 11 Q N 0.520 120.282 119.800 -0.063 0.000 2.084 11 Q HA -0.135 4.197 4.340 -0.014 0.000 0.202 11 Q C 2.038 177.983 176.000 -0.093 0.000 0.978 11 Q CA 1.259 57.025 55.803 -0.062 0.000 0.844 11 Q CB -0.134 28.563 28.738 -0.069 0.000 0.898 11 Q HN 0.190 nan 8.270 nan 0.000 0.426 12 K N 0.872 121.148 120.400 -0.208 0.000 2.057 12 K HA -0.164 4.148 4.320 -0.014 0.000 0.207 12 K C 2.089 178.674 176.600 -0.025 0.000 1.049 12 K CA 1.061 57.122 56.287 -0.377 0.000 0.931 12 K CB -0.094 31.997 32.500 -0.680 0.000 0.714 12 K HN 0.052 nan 8.250 nan 0.000 0.440 13 K N 1.595 121.986 120.400 -0.015 0.000 2.032 13 K HA -0.247 4.064 4.320 -0.014 0.000 0.209 13 K C 2.155 178.792 176.600 0.062 0.000 1.048 13 K CA 1.802 58.112 56.287 0.039 0.000 0.927 13 K CB -0.004 32.500 32.500 0.007 0.000 0.712 13 K HN 0.149 nan 8.250 nan 0.000 0.441 14 E N 0.587 120.812 120.200 0.042 0.000 2.058 14 E HA -0.223 4.119 4.350 -0.014 0.000 0.194 14 E C 2.113 178.767 176.600 0.089 0.000 0.997 14 E CA 1.373 57.804 56.400 0.052 0.000 0.801 14 E CB -0.101 29.621 29.700 0.036 0.000 0.746 14 E HN 0.335 nan 8.360 nan 0.000 0.450 15 L N 0.343 121.638 121.223 0.120 0.000 2.017 15 L HA -0.169 4.162 4.340 -0.014 0.000 0.208 15 L C 2.854 179.841 176.870 0.196 0.000 1.073 15 L CA 1.319 56.260 54.840 0.168 0.000 0.745 15 L CB -0.527 41.676 42.059 0.241 0.000 0.894 15 L HN 0.193 nan 8.230 nan 0.000 0.432 16 S N -0.364 115.499 115.700 0.272 0.000 2.368 16 S HA -0.207 4.254 4.470 -0.014 0.000 0.225 16 S C 1.657 176.411 174.600 0.256 0.000 1.030 16 S CA 1.632 59.996 58.200 0.274 0.000 0.999 16 S CB -0.226 63.144 63.200 0.284 0.000 0.844 16 S HN 0.384 nan 8.310 nan 0.000 0.459 17 D N 1.188 121.670 120.400 0.136 0.000 2.117 17 D HA -0.038 4.593 4.640 -0.014 0.000 0.197 17 D C 1.886 178.246 176.300 0.099 0.000 0.987 17 D CA 1.131 55.182 54.000 0.084 0.000 0.829 17 D CB -0.394 40.431 40.800 0.041 0.000 0.961 17 D HN 0.470 nan 8.370 nan 0.000 0.460 18 I N 1.094 121.718 120.570 0.089 0.000 2.142 18 I HA -0.260 3.902 4.170 -0.014 0.000 0.240 18 I C 2.499 178.624 176.117 0.013 0.000 1.078 18 I CA 1.106 62.441 61.300 0.059 0.000 1.343 18 I CB -0.274 37.772 38.000 0.077 0.000 1.046 18 I HN -0.075 nan 8.210 nan 0.000 0.405 19 A N 0.185 123.015 122.820 0.017 0.000 1.908 19 A HA -0.283 4.029 4.320 -0.014 0.000 0.218 19 A C 2.064 179.570 177.584 -0.131 0.000 1.181 19 A CA 2.015 53.999 52.037 -0.089 0.000 0.627 19 A CB -1.075 17.868 19.000 -0.094 0.000 0.818 19 A HN 0.456 nan 8.150 nan 0.000 0.445 20 H N -0.816 118.216 119.070 -0.064 0.000 2.389 20 H HA 0.018 4.566 4.556 -0.013 0.000 0.299 20 H C 2.335 177.620 175.328 -0.072 0.000 1.081 20 H CA 1.597 57.609 56.048 -0.060 0.000 1.345 20 H CB -0.040 29.703 29.762 -0.032 0.000 1.393 20 H HN 0.412 nan 8.280 nan 0.000 0.520 21 R N 0.092 120.622 120.500 0.050 0.000 2.096 21 R HA -0.097 4.234 4.340 -0.014 0.000 0.235 21 R C 2.158 178.413 176.300 -0.075 0.000 1.127 21 R CA 1.472 57.570 56.100 -0.005 0.000 0.968 21 R CB -0.300 30.002 30.300 0.002 0.000 0.861 21 R HN 0.348 nan 8.270 nan 0.000 0.440 22 I N 0.715 121.198 120.570 -0.146 0.000 2.226 22 I HA -0.186 3.976 4.170 -0.014 0.000 0.245 22 I C 1.731 177.697 176.117 -0.253 0.000 1.100 22 I CA 1.150 62.297 61.300 -0.254 0.000 1.374 22 I CB -0.041 37.693 38.000 -0.443 0.000 1.057 22 I HN 0.044 nan 8.210 nan 0.000 0.413 23 V N -1.551 118.232 119.914 -0.219 0.000 3.099 23 V HA 0.555 4.666 4.120 -0.014 0.000 0.356 23 V C 0.806 176.824 176.094 -0.126 0.000 1.364 23 V CA -0.779 61.397 62.300 -0.208 0.000 1.229 23 V CB -0.993 30.697 31.823 -0.222 0.000 1.227 23 V HN 0.152 nan 8.190 nan 0.000 0.493 24 A N 1.415 124.183 122.820 -0.087 0.000 2.492 24 A HA 0.499 4.811 4.320 -0.014 0.000 0.236 24 A C -1.951 175.612 177.584 -0.035 0.000 1.078 24 A CA -0.821 51.195 52.037 -0.034 0.000 0.773 24 A CB -0.685 18.304 19.000 -0.019 0.000 1.023 24 A HN 0.499 nan 8.150 nan 0.000 0.504 25 P HA 0.100 nan 4.420 nan 0.000 0.259 25 P C 1.030 178.332 177.300 0.002 0.000 1.163 25 P CA 2.292 65.393 63.100 0.001 0.000 0.760 25 P CB 0.168 31.874 31.700 0.011 0.000 0.762 26 G N 2.143 110.952 108.800 0.015 0.000 2.184 26 G HA2 -0.278 3.674 3.960 -0.014 0.000 0.264 26 G HA3 -0.278 3.674 3.960 -0.014 0.000 0.264 26 G C 0.036 174.957 174.900 0.036 0.000 0.975 26 G CA 0.029 45.151 45.100 0.036 0.000 0.642 26 G HN 0.542 nan 8.290 nan 0.000 0.536 27 K N 0.120 120.500 120.400 -0.033 0.000 2.156 27 K HA 0.662 4.974 4.320 -0.014 0.000 0.254 27 K C 0.537 176.923 176.600 -0.356 0.000 0.950 27 K CA -0.161 56.061 56.287 -0.108 0.000 0.849 27 K CB 2.016 34.449 32.500 -0.110 0.000 1.100 27 K HN 0.326 nan 8.250 nan 0.000 0.434 28 G N 1.205 109.609 108.800 -0.660 0.000 3.022 28 G HA2 0.653 4.604 3.960 -0.014 0.000 0.284 28 G HA3 0.653 4.604 3.960 -0.014 0.000 0.284 28 G C -1.173 173.188 174.900 -0.897 0.000 1.375 28 G CA -0.802 43.346 45.100 -1.587 0.000 0.902 28 G HN 0.448 nan 8.290 nan 0.000 0.538 29 I N 0.322 120.406 120.570 -0.810 0.000 2.474 29 I HA 0.340 4.501 4.170 -0.014 0.000 0.294 29 I C -0.963 175.190 176.117 0.061 0.000 1.005 29 I CA -0.777 60.386 61.300 -0.229 0.000 1.113 29 I CB 2.140 40.045 38.000 -0.159 0.000 1.289 29 I HN 0.276 nan 8.210 nan 0.000 0.436 30 L N 6.838 128.146 121.223 0.142 0.000 2.257 30 L HA 0.607 4.938 4.340 -0.014 0.000 0.290 30 L C 0.086 177.037 176.870 0.134 0.000 1.044 30 L CA -0.090 54.870 54.840 0.199 0.000 0.810 30 L CB 0.902 43.065 42.059 0.172 0.000 1.193 30 L HN 0.667 nan 8.230 nan 0.000 0.425 31 A N 5.006 127.918 122.820 0.153 0.000 2.506 31 A HA 0.695 5.006 4.320 -0.014 0.000 0.320 31 A C 0.560 178.181 177.584 0.062 0.000 1.424 31 A CA 0.128 52.234 52.037 0.115 0.000 1.044 31 A CB -0.074 19.013 19.000 0.144 0.000 1.140 31 A HN 1.087 nan 8.150 nan 0.000 0.538 32 A N 2.210 125.034 122.820 0.008 0.000 2.793 32 A HA 0.425 4.737 4.320 -0.014 0.000 0.301 32 A C 1.082 178.655 177.584 -0.018 0.000 1.172 32 A CA 0.409 52.423 52.037 -0.038 0.000 0.973 32 A CB -0.463 18.449 19.000 -0.147 0.000 1.164 32 A HN 1.262 nan 8.150 nan 0.000 0.542 33 S N -0.503 115.209 115.700 0.020 0.000 2.618 33 S HA 0.213 4.674 4.470 -0.014 0.000 0.242 33 S C -0.174 174.447 174.600 0.035 0.000 0.972 33 S CA -0.436 57.810 58.200 0.076 0.000 1.004 33 S CB -0.382 62.868 63.200 0.083 0.000 0.778 33 S HN 0.478 nan 8.310 nan 0.000 0.459 34 E N 2.992 123.162 120.200 -0.049 0.000 2.414 34 E HA 0.269 4.611 4.350 -0.014 0.000 0.263 34 E C 0.652 176.995 176.600 -0.429 0.000 1.000 34 E CA 0.025 56.330 56.400 -0.158 0.000 0.914 34 E CB 0.526 30.171 29.700 -0.092 0.000 0.948 34 E HN 0.543 nan 8.360 nan 0.000 0.444 35 S N 1.590 116.908 115.700 -0.637 0.000 2.641 35 S HA 0.089 4.551 4.470 -0.014 0.000 0.261 35 S C 1.047 175.309 174.600 -0.564 0.000 1.257 35 S CA -0.356 57.155 58.200 -1.149 0.000 0.983 35 S CB 0.992 63.721 63.200 -0.786 0.000 0.990 35 S HN 0.496 nan 8.310 nan 0.000 0.572 36 T N 1.098 115.392 114.554 -0.434 0.000 2.708 36 T HA 0.012 4.354 4.350 -0.014 0.000 0.266 36 T C 2.014 176.637 174.700 -0.129 0.000 1.037 36 T CA 1.653 63.652 62.100 -0.169 0.000 1.146 36 T CB -1.193 67.642 68.868 -0.055 0.000 0.865 36 T HN 0.854 nan 8.240 nan 0.000 0.435 37 G N 0.218 108.937 108.800 -0.134 0.000 2.443 37 G HA2 -0.154 3.798 3.960 -0.014 0.000 0.219 37 G HA3 -0.154 3.798 3.960 -0.014 0.000 0.219 37 G C 1.807 176.643 174.900 -0.107 0.000 1.131 37 G CA 1.131 46.172 45.100 -0.097 0.000 0.775 37 G HN 0.524 nan 8.290 nan 0.000 0.547 38 S N -0.308 115.304 115.700 -0.147 0.000 2.388 38 S HA 0.095 4.557 4.470 -0.014 0.000 0.223 38 S C 2.222 176.759 174.600 -0.104 0.000 1.034 38 S CA 0.639 58.762 58.200 -0.129 0.000 0.963 38 S CB -0.152 62.953 63.200 -0.157 0.000 0.827 38 S HN 0.327 nan 8.310 nan 0.000 0.481 39 I N 1.250 121.754 120.570 -0.110 0.000 2.617 39 I HA 0.041 4.202 4.170 -0.014 0.000 0.256 39 I C 2.336 178.420 176.117 -0.054 0.000 1.167 39 I CA 0.926 62.186 61.300 -0.067 0.000 1.469 39 I CB -0.430 37.545 38.000 -0.042 0.000 1.098 39 I HN 0.389 nan 8.210 nan 0.000 0.436 40 A N 1.388 124.175 122.820 -0.056 0.000 1.917 40 A HA -0.288 4.024 4.320 -0.014 0.000 0.219 40 A C 2.240 179.794 177.584 -0.049 0.000 1.182 40 A CA 2.103 54.114 52.037 -0.043 0.000 0.633 40 A CB -0.551 18.424 19.000 -0.042 0.000 0.819 40 A HN 0.470 nan 8.150 nan 0.000 0.448 41 K N -0.961 119.405 120.400 -0.057 0.000 2.057 41 K HA -0.121 4.191 4.320 -0.014 0.000 0.207 41 K C 2.163 178.728 176.600 -0.058 0.000 1.049 41 K CA 1.250 57.503 56.287 -0.057 0.000 0.931 41 K CB -0.215 32.248 32.500 -0.062 0.000 0.714 41 K HN 0.249 nan 8.250 nan 0.000 0.440 42 R N 1.021 121.484 120.500 -0.060 0.000 2.120 42 R HA -0.036 4.296 4.340 -0.014 0.000 0.234 42 R C 2.259 178.511 176.300 -0.081 0.000 1.123 42 R CA 1.028 57.089 56.100 -0.065 0.000 0.975 42 R CB -0.611 29.649 30.300 -0.067 0.000 0.866 42 R HN 0.289 nan 8.270 nan 0.000 0.446 43 L N 0.303 121.481 121.223 -0.074 0.000 2.179 43 L HA -0.064 4.268 4.340 -0.014 0.000 0.208 43 L C 2.664 179.479 176.870 -0.093 0.000 1.096 43 L CA 0.895 55.687 54.840 -0.080 0.000 0.779 43 L CB -0.389 41.647 42.059 -0.038 0.000 0.922 43 L HN 0.195 nan 8.230 nan 0.000 0.443 44 Q N 0.250 120.007 119.800 -0.072 0.000 2.230 44 Q HA -0.166 4.166 4.340 -0.014 0.000 0.202 44 Q C 2.238 178.196 176.000 -0.070 0.000 0.963 44 Q CA 1.534 57.297 55.803 -0.068 0.000 0.866 44 Q CB 0.117 28.823 28.738 -0.054 0.000 0.931 44 Q HN 0.548 nan 8.270 nan 0.000 0.452 45 S N 0.359 116.018 115.700 -0.068 0.000 2.447 45 S HA -0.106 4.355 4.470 -0.014 0.000 0.233 45 S C 1.556 176.113 174.600 -0.071 0.000 1.006 45 S CA 0.933 59.098 58.200 -0.059 0.000 0.957 45 S CB -0.445 62.727 63.200 -0.048 0.000 0.773 45 S HN 0.590 nan 8.310 nan 0.000 0.507 46 I N -3.123 117.385 120.570 -0.103 0.000 3.856 46 I HA 0.614 4.776 4.170 -0.014 0.000 0.330 46 I C 1.052 177.068 176.117 -0.170 0.000 1.546 46 I CA -0.258 60.959 61.300 -0.138 0.000 1.132 46 I CB -0.292 37.599 38.000 -0.182 0.000 1.157 46 I HN 0.220 nan 8.210 nan 0.000 0.440 47 G N 1.920 110.642 108.800 -0.130 0.000 2.258 47 G HA2 -0.258 3.693 3.960 -0.014 0.000 0.274 47 G HA3 -0.258 3.693 3.960 -0.014 0.000 0.274 47 G C 0.111 174.916 174.900 -0.157 0.000 1.021 47 G CA 0.814 45.839 45.100 -0.124 0.000 0.798 47 G HN 0.514 nan 8.290 nan 0.000 0.507 48 T N 0.094 114.534 114.554 -0.190 0.000 2.799 48 T HA 0.450 4.791 4.350 -0.014 0.000 0.286 48 T C 0.317 174.951 174.700 -0.111 0.000 0.973 48 T CA -0.382 61.590 62.100 -0.214 0.000 1.035 48 T CB 1.966 70.618 68.868 -0.361 0.000 0.932 48 T HN 0.422 nan 8.240 nan 0.000 0.469 49 E N 2.428 122.580 120.200 -0.079 0.000 2.414 49 E HA -0.030 4.311 4.350 -0.014 0.000 0.263 49 E C 0.081 176.682 176.600 0.002 0.000 1.000 49 E CA -0.277 56.102 56.400 -0.034 0.000 0.914 49 E CB 0.346 30.031 29.700 -0.025 0.000 0.948 49 E HN 0.466 nan 8.360 nan 0.000 0.444 50 N N 3.507 122.210 118.700 0.006 0.000 2.968 50 N HA 0.031 4.763 4.740 -0.014 0.000 0.271 50 N C -1.242 174.295 175.510 0.046 0.000 1.174 50 N CA -0.132 52.936 53.050 0.030 0.000 1.096 50 N CB 0.262 38.754 38.487 0.009 0.000 1.403 50 N HN 0.427 nan 8.380 nan 0.000 0.522 51 T N -1.646 112.951 114.554 0.071 0.000 2.949 51 T HA 0.283 4.625 4.350 -0.014 0.000 0.287 51 T C 0.959 175.724 174.700 0.109 0.000 1.034 51 T CA -0.795 61.351 62.100 0.077 0.000 1.018 51 T CB 1.564 70.472 68.868 0.068 0.000 1.135 51 T HN 0.339 nan 8.240 nan 0.000 0.532 52 E N -0.060 120.204 120.200 0.107 0.000 2.077 52 E HA -0.223 4.119 4.350 -0.014 0.000 0.193 52 E C 1.783 178.477 176.600 0.158 0.000 0.989 52 E CA 1.418 57.896 56.400 0.130 0.000 0.800 52 E CB -0.020 29.750 29.700 0.116 0.000 0.746 52 E HN 0.760 nan 8.360 nan 0.000 0.452 53 E N 0.958 121.246 120.200 0.145 0.000 2.077 53 E HA -0.177 4.164 4.350 -0.014 0.000 0.193 53 E C 1.730 178.477 176.600 0.244 0.000 0.989 53 E CA 1.516 58.019 56.400 0.172 0.000 0.800 53 E CB -0.230 29.545 29.700 0.125 0.000 0.746 53 E HN 0.228 nan 8.360 nan 0.000 0.452 54 N N 0.348 119.189 118.700 0.236 0.000 2.120 54 N HA -0.105 4.626 4.740 -0.014 0.000 0.188 54 N C 1.843 177.591 175.510 0.397 0.000 1.024 54 N CA 1.097 54.361 53.050 0.357 0.000 0.852 54 N CB -0.227 38.435 38.487 0.292 0.000 1.003 54 N HN 0.205 nan 8.380 nan 0.000 0.424 55 R N 0.832 121.498 120.500 0.278 0.000 2.073 55 R HA -0.026 4.305 4.340 -0.014 0.000 0.234 55 R C 2.321 178.749 176.300 0.213 0.000 1.134 55 R CA 0.852 57.096 56.100 0.240 0.000 0.952 55 R CB -0.267 30.140 30.300 0.178 0.000 0.850 55 R HN 0.228 nan 8.270 nan 0.000 0.433 56 R N 0.245 120.889 120.500 0.241 0.000 2.083 56 R HA -0.192 4.139 4.340 -0.014 0.000 0.237 56 R C 2.148 178.590 176.300 0.238 0.000 1.137 56 R CA 1.719 57.989 56.100 0.284 0.000 0.951 56 R CB -0.373 30.103 30.300 0.293 0.000 0.851 56 R HN 0.152 nan 8.270 nan 0.000 0.434 57 F N 0.364 120.382 119.950 0.114 0.000 2.095 57 F HA -0.271 4.243 4.527 -0.021 0.000 0.298 57 F C 2.128 177.818 175.800 -0.184 0.000 1.104 57 F CA 1.785 59.804 58.000 0.032 0.000 1.232 57 F CB -0.652 38.417 39.000 0.114 0.000 0.987 57 F HN 0.104 nan 8.300 nan 0.000 0.475 58 Y N 1.002 121.112 120.300 -0.317 0.000 2.181 58 Y HA -0.188 4.355 4.550 -0.013 0.000 0.288 58 Y C 2.420 177.991 175.900 -0.548 0.000 1.146 58 Y CA 1.731 59.407 58.100 -0.707 0.000 1.164 58 Y CB -0.602 37.531 38.460 -0.545 0.000 0.982 58 Y HN -0.108 nan 8.280 nan 0.000 0.515 59 R N 0.485 120.655 120.500 -0.551 0.000 2.092 59 R HA -0.151 4.180 4.340 -0.014 0.000 0.231 59 R C 2.425 178.236 176.300 -0.814 0.000 1.119 59 R CA 1.646 57.307 56.100 -0.731 0.000 0.970 59 R CB -0.837 29.095 30.300 -0.613 0.000 0.864 59 R HN 0.618 nan 8.270 nan 0.000 0.440 60 Q N 0.270 119.705 119.800 -0.608 0.000 2.124 60 Q HA -0.133 4.199 4.340 -0.014 0.000 0.202 60 Q C 1.974 177.687 176.000 -0.480 0.000 0.977 60 Q CA 1.392 56.969 55.803 -0.376 0.000 0.850 60 Q CB -0.169 28.522 28.738 -0.079 0.000 0.901 60 Q HN 0.432 nan 8.270 nan 0.000 0.429 61 L N 0.287 121.100 121.223 -0.683 0.000 2.012 61 L HA -0.219 4.112 4.340 -0.014 0.000 0.210 61 L C 2.153 178.705 176.870 -0.529 0.000 1.073 61 L CA 1.269 55.728 54.840 -0.635 0.000 0.748 61 L CB -0.159 41.434 42.059 -0.776 0.000 0.891 61 L HN 0.349 nan 8.230 nan 0.000 0.431 62 L N -0.689 120.106 121.223 -0.712 0.000 2.044 62 L HA -0.207 4.124 4.340 -0.014 0.000 0.205 62 L C 2.495 179.055 176.870 -0.517 0.000 1.075 62 L CA 1.018 55.385 54.840 -0.788 0.000 0.747 62 L CB -0.497 40.972 42.059 -0.983 0.000 0.903 62 L HN 0.295 nan 8.230 nan 0.000 0.435 63 L N -0.350 120.601 121.223 -0.453 0.000 2.275 63 L HA -0.115 4.217 4.340 -0.014 0.000 0.215 63 L C 2.011 178.806 176.870 -0.126 0.000 1.119 63 L CA 1.490 56.168 54.840 -0.270 0.000 0.790 63 L CB -0.841 41.018 42.059 -0.334 0.000 0.919 63 L HN 0.447 nan 8.230 nan 0.000 0.443 64 T N -3.012 111.460 114.554 -0.137 0.000 3.214 64 T HA 0.498 4.840 4.350 -0.014 0.000 0.264 64 T C 0.650 175.331 174.700 -0.033 0.000 1.012 64 T CA -0.134 61.929 62.100 -0.061 0.000 0.901 64 T CB 0.037 68.869 68.868 -0.059 0.000 1.070 64 T HN 0.157 nan 8.240 nan 0.000 0.561 65 A N 2.394 125.216 122.820 0.002 0.000 2.448 65 A HA 0.428 4.740 4.320 -0.014 0.000 0.239 65 A C 0.565 178.174 177.584 0.042 0.000 1.080 65 A CA -0.316 51.757 52.037 0.060 0.000 0.779 65 A CB -0.303 18.826 19.000 0.214 0.000 1.026 65 A HN 0.788 nan 8.150 nan 0.000 0.499 66 D N -0.000 120.418 120.400 0.030 0.000 2.364 66 D HA 0.002 4.633 4.640 -0.014 0.000 0.236 66 D C 0.082 176.390 176.300 0.014 0.000 1.221 66 D CA 0.092 54.103 54.000 0.017 0.000 0.891 66 D CB 0.371 41.179 40.800 0.013 0.000 1.190 66 D HN 0.424 nan 8.370 nan 0.000 0.449 67 D N -0.184 120.222 120.400 0.010 0.000 2.389 67 D HA -0.127 4.505 4.640 -0.014 0.000 0.221 67 D C 1.619 177.920 176.300 0.000 0.000 0.974 67 D CA 0.549 54.554 54.000 0.008 0.000 0.923 67 D CB -0.076 40.728 40.800 0.007 0.000 0.892 67 D HN 0.437 nan 8.370 nan 0.000 0.518 68 R N 0.178 120.674 120.500 -0.008 0.000 2.189 68 R HA -0.073 4.258 4.340 -0.014 0.000 0.223 68 R C 2.261 178.541 176.300 -0.034 0.000 1.092 68 R CA 0.704 56.792 56.100 -0.020 0.000 0.989 68 R CB 0.019 30.303 30.300 -0.027 0.000 0.876 68 R HN 0.220 nan 8.270 nan 0.000 0.457 69 V N -1.796 118.095 119.914 -0.037 0.000 3.129 69 V HA -0.009 4.102 4.120 -0.014 0.000 0.259 69 V C 1.227 177.319 176.094 -0.004 0.000 1.116 69 V CA 0.958 63.228 62.300 -0.051 0.000 1.127 69 V CB -0.311 31.473 31.823 -0.066 0.000 0.742 69 V HN 0.069 nan 8.190 nan 0.000 0.474 70 N N 2.527 121.231 118.700 0.006 0.000 2.037 70 N HA -0.103 4.628 4.740 -0.014 0.000 0.196 70 N C -0.306 175.209 175.510 0.009 0.000 1.034 70 N CA 2.551 55.608 53.050 0.013 0.000 0.861 70 N CB -1.724 36.769 38.487 0.011 0.000 1.039 70 N HN 0.512 nan 8.380 nan 0.000 0.427 71 P HA 0.120 nan 4.420 nan 0.000 0.233 71 P C 0.533 177.841 177.300 0.013 0.000 1.167 71 P CA 0.747 63.850 63.100 0.006 0.000 0.770 71 P CB 0.049 31.752 31.700 0.005 0.000 0.837 72 C N -0.553 118.759 119.300 0.021 0.000 2.527 72 C HA 0.207 4.659 4.460 -0.014 0.000 0.280 72 C C 1.252 176.296 174.990 0.090 0.000 1.353 72 C CA -0.066 58.990 59.018 0.062 0.000 1.749 72 C CB -0.469 27.291 27.740 0.033 0.000 2.088 72 C HN 0.088 nan 8.230 nan 0.000 0.508 73 I N 2.138 122.738 120.570 0.051 0.000 2.306 73 I HA 0.259 4.421 4.170 -0.014 0.000 0.288 73 I C 1.343 177.447 176.117 -0.022 0.000 1.036 73 I CA 0.228 61.549 61.300 0.035 0.000 1.221 73 I CB 0.292 38.347 38.000 0.091 0.000 1.385 73 I HN 0.268 nan 8.210 nan 0.000 0.472 74 G N 4.706 113.446 108.800 -0.101 0.000 2.603 74 G HA2 0.326 4.277 3.960 -0.014 0.000 0.214 74 G HA3 0.326 4.277 3.960 -0.014 0.000 0.214 74 G C 0.622 175.466 174.900 -0.093 0.000 1.140 74 G CA 0.358 45.391 45.100 -0.111 0.000 0.800 74 G HN 0.728 nan 8.290 nan 0.000 0.533 75 G N -1.538 107.217 108.800 -0.074 0.000 2.673 75 G HA2 0.481 4.432 3.960 -0.014 0.000 0.292 75 G HA3 0.481 4.432 3.960 -0.014 0.000 0.292 75 G C -2.135 172.862 174.900 0.160 0.000 1.450 75 G CA -0.389 44.745 45.100 0.057 0.000 0.837 75 G HN 0.355 nan 8.290 nan 0.000 0.505 76 V N 1.400 121.471 119.914 0.263 0.000 2.525 76 V HA 0.442 4.554 4.120 -0.014 0.000 0.299 76 V C -0.207 175.938 176.094 0.084 0.000 1.034 76 V CA -0.581 61.803 62.300 0.139 0.000 0.863 76 V CB 1.566 33.402 31.823 0.022 0.000 0.999 76 V HN 0.672 nan 8.190 nan 0.000 0.423 77 I N 5.836 126.447 120.570 0.067 0.000 2.342 77 I HA 0.461 4.623 4.170 -0.014 0.000 0.291 77 I C -0.387 175.674 176.117 -0.094 0.000 1.010 77 I CA -0.172 61.085 61.300 -0.072 0.000 1.308 77 I CB 0.989 39.009 38.000 0.034 0.000 1.400 77 I HN 0.346 nan 8.210 nan 0.000 0.488 78 L N 5.276 126.402 121.223 -0.161 0.000 2.303 78 L HA 0.536 4.867 4.340 -0.014 0.000 0.266 78 L C -0.538 176.306 176.870 -0.044 0.000 1.011 78 L CA -0.805 53.971 54.840 -0.107 0.000 0.818 78 L CB 2.081 44.044 42.059 -0.161 0.000 1.326 78 L HN 0.386 nan 8.230 nan 0.000 0.435 79 F N -0.362 119.523 119.950 -0.108 0.000 2.378 79 F HA 0.238 4.769 4.527 0.006 0.000 0.325 79 F C 1.446 177.242 175.800 -0.008 0.000 1.097 79 F CA -0.032 57.941 58.000 -0.045 0.000 1.079 79 F CB 0.888 39.888 39.000 0.000 0.000 1.240 79 F HN 0.536 nan 8.300 nan 0.000 0.519 80 H N 1.663 120.230 119.070 -0.838 0.000 2.292 80 H HA -0.252 4.294 4.556 -0.017 0.000 0.292 80 H C 2.157 177.456 175.328 -0.049 0.000 1.100 80 H CA 2.702 58.510 56.048 -0.401 0.000 1.238 80 H CB -0.120 29.381 29.762 -0.436 0.000 1.355 80 H HN 0.822 nan 8.280 nan 0.000 0.484 81 E N -0.973 119.310 120.200 0.139 0.000 2.049 81 E HA -0.220 4.121 4.350 -0.014 0.000 0.198 81 E C 1.984 178.706 176.600 0.203 0.000 1.007 81 E CA 2.161 58.732 56.400 0.284 0.000 0.809 81 E CB -0.159 29.782 29.700 0.401 0.000 0.749 81 E HN 0.616 nan 8.360 nan 0.000 0.450 82 T N 1.423 116.089 114.554 0.185 0.000 2.881 82 T HA -0.154 4.188 4.350 -0.014 0.000 0.270 82 T C 1.738 176.496 174.700 0.097 0.000 1.068 82 T CA 0.969 63.171 62.100 0.170 0.000 1.131 82 T CB -0.221 68.682 68.868 0.059 0.000 0.871 82 T HN 0.137 nan 8.240 nan 0.000 0.479 83 L N 0.161 121.294 121.223 -0.150 0.000 2.265 83 L HA 0.002 4.334 4.340 -0.014 0.000 0.215 83 L C 1.014 177.537 176.870 -0.579 0.000 1.117 83 L CA 1.576 56.165 54.840 -0.418 0.000 0.782 83 L CB -0.423 41.211 42.059 -0.709 0.000 0.914 83 L HN 0.272 nan 8.230 nan 0.000 0.441 84 Y N -1.140 119.137 120.300 -0.039 0.000 2.555 84 Y HA 0.346 4.887 4.550 -0.014 0.000 0.259 84 Y C 0.789 176.671 175.900 -0.029 0.000 1.179 84 Y CA -0.664 57.409 58.100 -0.045 0.000 1.230 84 Y CB -0.173 38.240 38.460 -0.077 0.000 1.146 84 Y HN 0.227 nan 8.280 nan 0.000 0.526 85 Q N 0.588 120.435 119.800 0.078 0.000 2.193 85 Q HA 0.490 4.821 4.340 -0.014 0.000 0.246 85 Q C -0.548 175.139 176.000 -0.522 0.000 0.959 85 Q CA -0.770 55.000 55.803 -0.055 0.000 0.904 85 Q CB 1.725 30.578 28.738 0.190 0.000 1.238 85 Q HN 0.140 nan 8.270 nan 0.000 0.469 86 K N -0.070 119.937 120.400 -0.656 0.000 2.385 86 K HA 0.659 4.970 4.320 -0.014 0.000 0.248 86 K C -1.017 175.070 176.600 -0.855 0.000 0.955 86 K CA -0.712 55.110 56.287 -0.775 0.000 0.816 86 K CB 1.933 34.235 32.500 -0.330 0.000 1.250 86 K HN 0.636 nan 8.250 nan 0.000 0.434 87 A N 0.742 123.163 122.820 -0.665 0.000 2.280 87 A HA 0.093 4.404 4.320 -0.014 0.000 0.268 87 A C 0.421 177.936 177.584 -0.115 0.000 1.111 87 A CA -0.135 51.754 52.037 -0.247 0.000 0.814 87 A CB 0.042 19.012 19.000 -0.050 0.000 1.093 87 A HN 0.838 nan 8.150 nan 0.000 0.498 88 D N 0.108 120.498 120.400 -0.017 0.000 2.221 88 D HA -0.153 4.479 4.640 -0.014 0.000 0.204 88 D C 0.834 177.130 176.300 -0.006 0.000 0.982 88 D CA 1.861 55.868 54.000 0.013 0.000 0.857 88 D CB -0.209 40.624 40.800 0.054 0.000 0.934 88 D HN 0.720 nan 8.370 nan 0.000 0.475 89 D N -1.262 119.127 120.400 -0.019 0.000 2.328 89 D HA 0.139 4.771 4.640 -0.014 0.000 0.226 89 D C 1.533 177.812 176.300 -0.035 0.000 1.066 89 D CA 0.681 54.670 54.000 -0.018 0.000 0.861 89 D CB -0.078 40.715 40.800 -0.011 0.000 0.912 89 D HN 0.187 nan 8.370 nan 0.000 0.521 90 G N 0.244 109.007 108.800 -0.062 0.000 2.199 90 G HA2 -0.334 3.617 3.960 -0.014 0.000 0.254 90 G HA3 -0.334 3.617 3.960 -0.014 0.000 0.254 90 G C 0.294 175.138 174.900 -0.094 0.000 0.982 90 G CA -0.144 44.912 45.100 -0.073 0.000 0.632 90 G HN 0.439 nan 8.290 nan 0.000 0.529 91 R N 1.250 121.693 120.500 -0.096 0.000 2.347 91 R HA 0.363 4.694 4.340 -0.014 0.000 0.304 91 R C -2.443 173.760 176.300 -0.161 0.000 1.072 91 R CA -1.487 54.559 56.100 -0.090 0.000 0.980 91 R CB 0.497 30.769 30.300 -0.048 0.000 0.986 91 R HN 0.145 nan 8.270 nan 0.000 0.448 92 P HA -0.051 nan 4.420 nan 0.000 0.268 92 P C 0.182 177.423 177.300 -0.098 0.000 1.205 92 P CA 0.063 63.065 63.100 -0.164 0.000 0.771 92 P CB 0.349 32.002 31.700 -0.078 0.000 0.858 93 F N 3.700 123.607 119.950 -0.072 0.000 2.154 93 F HA -0.123 4.402 4.527 -0.004 0.000 0.301 93 F C -0.546 175.198 175.800 -0.093 0.000 1.087 93 F CA 1.721 59.668 58.000 -0.089 0.000 1.274 93 F CB -2.583 36.352 39.000 -0.108 0.000 1.009 93 F HN 0.445 nan 8.300 nan 0.000 0.485 94 P HA -0.192 nan 4.420 nan 0.000 0.217 94 P C 1.686 178.995 177.300 0.015 0.000 1.150 94 P CA 1.508 64.610 63.100 0.003 0.000 0.832 94 P CB -0.139 31.529 31.700 -0.054 0.000 0.787 95 Q N -0.224 119.585 119.800 0.014 0.000 2.119 95 Q HA -0.105 4.226 4.340 -0.014 0.000 0.201 95 Q C 1.852 177.867 176.000 0.025 0.000 0.972 95 Q CA 1.319 57.129 55.803 0.012 0.000 0.847 95 Q CB -0.379 28.359 28.738 -0.001 0.000 0.903 95 Q HN 0.019 nan 8.270 nan 0.000 0.433 96 V N 1.057 121.001 119.914 0.049 0.000 2.295 96 V HA -0.294 3.818 4.120 -0.014 0.000 0.246 96 V C 2.284 178.403 176.094 0.042 0.000 1.049 96 V CA 1.733 64.069 62.300 0.059 0.000 1.024 96 V CB -0.487 31.412 31.823 0.127 0.000 0.648 96 V HN 0.391 nan 8.190 nan 0.000 0.447 97 I N -0.385 120.208 120.570 0.040 0.000 2.179 97 I HA -0.273 3.888 4.170 -0.014 0.000 0.242 97 I C 2.564 178.696 176.117 0.026 0.000 1.088 97 I CA 1.734 63.047 61.300 0.022 0.000 1.357 97 I CB -0.441 37.564 38.000 0.010 0.000 1.051 97 I HN 0.268 nan 8.210 nan 0.000 0.409 98 K N 0.616 121.031 120.400 0.025 0.000 2.097 98 K HA -0.135 4.176 4.320 -0.014 0.000 0.205 98 K C 2.215 178.827 176.600 0.021 0.000 1.050 98 K CA 1.759 58.061 56.287 0.025 0.000 0.938 98 K CB -0.259 32.254 32.500 0.022 0.000 0.718 98 K HN 0.408 nan 8.250 nan 0.000 0.442 99 S N 1.237 116.948 115.700 0.020 0.000 2.469 99 S HA -0.098 4.363 4.470 -0.014 0.000 0.238 99 S C 1.422 176.032 174.600 0.017 0.000 0.998 99 S CA 0.963 59.173 58.200 0.017 0.000 0.957 99 S CB -0.088 63.121 63.200 0.016 0.000 0.764 99 S HN 0.221 nan 8.310 nan 0.000 0.514 100 K N 0.648 121.060 120.400 0.020 0.000 2.397 100 K HA 0.349 4.661 4.320 -0.014 0.000 0.202 100 K C 1.008 177.620 176.600 0.019 0.000 1.022 100 K CA 0.282 56.581 56.287 0.020 0.000 1.141 100 K CB 0.169 32.683 32.500 0.024 0.000 0.857 100 K HN 0.478 nan 8.250 nan 0.000 0.514 101 G N 1.012 109.823 108.800 0.018 0.000 2.143 101 G HA2 -0.237 3.715 3.960 -0.014 0.000 0.249 101 G HA3 -0.237 3.715 3.960 -0.014 0.000 0.249 101 G C 0.264 175.175 174.900 0.018 0.000 0.981 101 G CA -0.096 45.013 45.100 0.016 0.000 0.665 101 G HN 0.481 nan 8.290 nan 0.000 0.528 102 G N -1.199 107.617 108.800 0.027 0.000 2.410 102 G HA2 0.703 4.654 3.960 -0.014 0.000 0.330 102 G HA3 0.703 4.654 3.960 -0.014 0.000 0.330 102 G C -0.151 174.785 174.900 0.060 0.000 1.142 102 G CA -0.136 44.985 45.100 0.036 0.000 0.902 102 G HN 0.853 nan 8.290 nan 0.000 0.491 103 V N 0.769 120.739 119.914 0.093 0.000 2.567 103 V HA 0.301 4.412 4.120 -0.014 0.000 0.289 103 V C 0.253 176.517 176.094 0.283 0.000 1.049 103 V CA -0.606 61.796 62.300 0.170 0.000 0.969 103 V CB 1.591 33.517 31.823 0.172 0.000 0.995 103 V HN 0.473 nan 8.190 nan 0.000 0.471 104 V N 3.698 123.710 119.914 0.162 0.000 2.432 104 V HA 0.695 4.807 4.120 -0.014 0.000 0.275 104 V C 0.757 176.642 176.094 -0.348 0.000 1.043 104 V CA 0.018 62.307 62.300 -0.018 0.000 0.925 104 V CB 1.145 32.922 31.823 -0.076 0.000 0.985 104 V HN 1.017 nan 8.190 nan 0.000 0.466 105 G N 3.529 111.831 108.800 -0.831 0.000 2.511 105 G HA2 0.753 4.705 3.960 -0.014 0.000 0.318 105 G HA3 0.753 4.705 3.960 -0.014 0.000 0.318 105 G C -1.565 172.861 174.900 -0.790 0.000 1.210 105 G CA -0.575 43.514 45.100 -1.685 0.000 0.969 105 G HN 0.608 nan 8.290 nan 0.000 0.484 106 I N -0.332 119.846 120.570 -0.653 0.000 2.569 106 I HA 0.451 4.612 4.170 -0.014 0.000 0.290 106 I C -0.296 175.634 176.117 -0.313 0.000 1.088 106 I CA -1.165 59.836 61.300 -0.500 0.000 1.047 106 I CB 2.105 39.646 38.000 -0.766 0.000 1.237 106 I HN 0.378 nan 8.210 nan 0.000 0.421 107 K N 6.194 126.469 120.400 -0.208 0.000 2.339 107 K HA 0.359 4.670 4.320 -0.014 0.000 0.286 107 K C 0.293 176.843 176.600 -0.083 0.000 1.050 107 K CA 0.097 56.338 56.287 -0.076 0.000 0.956 107 K CB 0.983 33.504 32.500 0.035 0.000 0.990 107 K HN 0.640 nan 8.250 nan 0.000 0.475 108 V N 0.028 119.945 119.914 0.005 0.000 3.502 108 V HA 0.089 4.201 4.120 -0.014 0.000 0.288 108 V C 0.148 176.258 176.094 0.027 0.000 1.461 108 V CA -0.014 62.345 62.300 0.099 0.000 1.029 108 V CB -0.392 31.604 31.823 0.288 0.000 0.843 108 V HN 0.810 nan 8.190 nan 0.000 0.438 109 D N 0.889 121.151 120.400 -0.231 0.000 2.357 109 D HA 0.207 4.839 4.640 -0.014 0.000 0.242 109 D C 0.272 176.333 176.300 -0.398 0.000 1.153 109 D CA -0.254 53.306 54.000 -0.733 0.000 0.918 109 D CB 0.765 40.699 40.800 -1.445 0.000 1.181 109 D HN 0.255 nan 8.370 nan 0.000 0.435 110 K N 0.645 120.802 120.400 -0.404 0.000 2.699 110 K HA 0.428 4.740 4.320 -0.014 0.000 0.210 110 K C 0.212 176.699 176.600 -0.189 0.000 1.076 110 K CA -0.262 55.910 56.287 -0.190 0.000 1.109 110 K CB 0.500 32.937 32.500 -0.104 0.000 0.862 110 K HN 0.726 nan 8.250 nan 0.000 0.470 111 G N 0.672 109.310 108.800 -0.270 0.000 2.756 111 G HA2 -0.225 3.726 3.960 -0.014 0.000 0.678 111 G HA3 -0.225 3.726 3.960 -0.014 0.000 0.678 111 G C -0.313 174.467 174.900 -0.199 0.000 1.349 111 G CA -0.589 44.388 45.100 -0.204 0.000 0.847 111 G HN 0.194 nan 8.290 nan 0.000 0.548 112 V N -1.777 118.054 119.914 -0.138 0.000 2.785 112 V HA 0.882 4.994 4.120 -0.014 0.000 0.300 112 V C 1.011 177.070 176.094 -0.057 0.000 1.062 112 V CA 0.087 62.331 62.300 -0.093 0.000 1.029 112 V CB 1.136 32.916 31.823 -0.070 0.000 1.024 112 V HN 2.286 nan 8.190 nan 0.000 0.477 113 V N -0.391 119.505 119.914 -0.031 0.000 2.925 113 V HA 0.749 4.861 4.120 -0.014 0.000 0.311 113 V C -2.770 173.323 176.094 -0.003 0.000 1.104 113 V CA -2.226 60.065 62.300 -0.015 0.000 0.954 113 V CB 1.906 33.726 31.823 -0.005 0.000 1.022 113 V HN 0.891 nan 8.190 nan 0.000 0.427 114 P HA 0.291 nan 4.420 nan 0.000 0.271 114 P C -0.729 176.578 177.300 0.012 0.000 1.216 114 P CA -0.079 63.025 63.100 0.006 0.000 0.776 114 P CB 1.136 32.838 31.700 0.004 0.000 0.881 115 L N 2.745 123.977 121.223 0.016 0.000 2.255 115 L HA 0.366 4.697 4.340 -0.014 0.000 0.289 115 L C 1.040 177.920 176.870 0.018 0.000 1.046 115 L CA -0.810 54.042 54.840 0.020 0.000 0.816 115 L CB 0.827 42.900 42.059 0.023 0.000 1.197 115 L HN 0.435 nan 8.230 nan 0.000 0.427 116 A N 2.697 125.527 122.820 0.016 0.000 2.498 116 A HA 0.434 4.746 4.320 -0.014 0.000 0.239 116 A C 1.268 178.861 177.584 0.015 0.000 1.068 116 A CA 0.686 52.731 52.037 0.014 0.000 0.766 116 A CB 0.077 19.085 19.000 0.013 0.000 1.003 116 A HN 1.123 nan 8.150 nan 0.000 0.497 117 G N 1.057 109.866 108.800 0.014 0.000 2.143 117 G HA2 -0.110 3.842 3.960 -0.014 0.000 0.249 117 G HA3 -0.110 3.842 3.960 -0.014 0.000 0.249 117 G C 0.440 175.350 174.900 0.016 0.000 0.981 117 G CA 1.213 46.320 45.100 0.012 0.000 0.665 117 G HN 2.258 nan 8.290 nan 0.000 0.528 118 T N -2.673 111.893 114.554 0.021 0.000 2.940 118 T HA 0.615 4.956 4.350 -0.014 0.000 0.288 118 T C -0.059 174.663 174.700 0.037 0.000 1.045 118 T CA -0.220 61.897 62.100 0.029 0.000 1.018 118 T CB 1.946 70.832 68.868 0.030 0.000 1.151 118 T HN 0.269 nan 8.240 nan 0.000 0.529 119 N N 0.217 118.949 118.700 0.052 0.000 3.034 119 N HA 0.371 5.103 4.740 -0.014 0.000 0.265 119 N C 1.244 176.780 175.510 0.044 0.000 1.166 119 N CA 0.706 53.792 53.050 0.059 0.000 1.081 119 N CB -0.958 37.587 38.487 0.098 0.000 1.378 119 N HN 1.213 nan 8.380 nan 0.000 0.520 120 G N 1.065 109.884 108.800 0.031 0.000 2.179 120 G HA2 -0.277 3.675 3.960 -0.014 0.000 0.257 120 G HA3 -0.277 3.675 3.960 -0.014 0.000 0.257 120 G C -0.096 174.817 174.900 0.020 0.000 1.010 120 G CA 0.241 45.354 45.100 0.022 0.000 0.736 120 G HN 0.586 nan 8.290 nan 0.000 0.513 121 E N 0.048 120.263 120.200 0.024 0.000 2.314 121 E HA 0.624 4.966 4.350 -0.014 0.000 0.262 121 E C 0.737 177.348 176.600 0.017 0.000 1.093 121 E CA 0.199 56.613 56.400 0.022 0.000 0.908 121 E CB 1.046 30.763 29.700 0.029 0.000 1.091 121 E HN 0.467 nan 8.360 nan 0.000 0.425 122 T N -2.028 112.536 114.554 0.016 0.000 2.838 122 T HA 0.560 4.901 4.350 -0.014 0.000 0.292 122 T C -0.281 174.433 174.700 0.024 0.000 1.113 122 T CA -0.768 61.340 62.100 0.013 0.000 1.008 122 T CB 1.994 70.862 68.868 -0.001 0.000 1.259 122 T HN 0.395 nan 8.240 nan 0.000 0.520 123 T N -0.657 113.914 114.554 0.029 0.000 2.742 123 T HA 0.718 5.060 4.350 -0.014 0.000 0.282 123 T C -1.165 173.565 174.700 0.050 0.000 1.025 123 T CA -0.437 61.698 62.100 0.057 0.000 1.020 123 T CB 1.689 70.599 68.868 0.069 0.000 1.317 123 T HN 0.882 nan 8.240 nan 0.000 0.538 124 T N 2.016 116.637 114.554 0.112 0.000 2.863 124 T HA 0.572 4.913 4.350 -0.014 0.000 0.285 124 T C -0.737 174.034 174.700 0.118 0.000 1.009 124 T CA -0.735 61.376 62.100 0.019 0.000 0.989 124 T CB 1.582 70.382 68.868 -0.113 0.000 1.004 124 T HN 0.727 nan 8.240 nan 0.000 0.455 125 Q N 0.655 120.416 119.800 -0.066 0.000 2.240 125 Q HA 0.777 5.108 4.340 -0.014 0.000 0.260 125 Q C 0.483 176.421 176.000 -0.103 0.000 1.018 125 Q CA -1.043 54.784 55.803 0.039 0.000 0.898 125 Q CB 1.468 30.215 28.738 0.014 0.000 1.301 125 Q HN 0.869 nan 8.270 nan 0.000 0.469 126 G N -0.230 108.665 108.800 0.158 0.000 2.507 126 G HA2 -0.144 3.807 3.960 -0.014 0.000 0.205 126 G HA3 -0.144 3.807 3.960 -0.014 0.000 0.205 126 G C 0.331 175.488 174.900 0.429 0.000 0.996 126 G CA -0.021 45.182 45.100 0.172 0.000 0.776 126 G HN 0.491 nan 8.290 nan 0.000 0.532 127 L N 0.603 122.067 121.223 0.402 0.000 2.240 127 L HA 0.183 4.514 4.340 -0.014 0.000 0.211 127 L C 0.537 177.503 176.870 0.160 0.000 1.106 127 L CA 0.283 55.278 54.840 0.258 0.000 0.793 127 L CB -0.285 41.868 42.059 0.157 0.000 0.927 127 L HN 0.056 nan 8.230 nan 0.000 0.446 128 D N 1.344 121.822 120.400 0.130 0.000 2.472 128 D HA 0.180 4.811 4.640 -0.014 0.000 0.248 128 D C 1.256 177.600 176.300 0.073 0.000 1.174 128 D CA 1.171 55.221 54.000 0.082 0.000 0.883 128 D CB 0.714 41.551 40.800 0.061 0.000 1.149 128 D HN 0.300 nan 8.370 nan 0.000 0.488 129 G N 2.062 110.895 108.800 0.055 0.000 2.187 129 G HA2 -0.347 3.604 3.960 -0.014 0.000 0.261 129 G HA3 -0.347 3.604 3.960 -0.014 0.000 0.261 129 G C 1.005 175.939 174.900 0.057 0.000 1.000 129 G CA 0.549 45.673 45.100 0.040 0.000 0.718 129 G HN 0.510 nan 8.290 nan 0.000 0.519 130 L N 1.035 122.315 121.223 0.095 0.000 2.083 130 L HA 0.102 4.434 4.340 -0.014 0.000 0.209 130 L C 2.724 179.655 176.870 0.101 0.000 1.083 130 L CA 3.028 57.949 54.840 0.136 0.000 0.752 130 L CB -0.845 41.328 42.059 0.191 0.000 0.899 130 L HN 0.380 nan 8.230 nan 0.000 0.433 131 S N -0.747 114.993 115.700 0.066 0.000 2.359 131 S HA -0.225 4.236 4.470 -0.014 0.000 0.224 131 S C 1.859 176.477 174.600 0.030 0.000 1.035 131 S CA 1.646 59.873 58.200 0.046 0.000 1.018 131 S CB -0.211 63.007 63.200 0.030 0.000 0.876 131 S HN 0.601 nan 8.310 nan 0.000 0.448 132 E N 0.869 121.077 120.200 0.012 0.000 2.077 132 E HA -0.029 4.313 4.350 -0.014 0.000 0.193 132 E C 2.360 178.928 176.600 -0.053 0.000 0.989 132 E CA 1.001 57.391 56.400 -0.016 0.000 0.800 132 E CB -0.186 29.500 29.700 -0.024 0.000 0.746 132 E HN 0.468 nan 8.360 nan 0.000 0.452 133 R N -0.307 120.159 120.500 -0.058 0.000 2.081 133 R HA -0.083 4.248 4.340 -0.014 0.000 0.235 133 R C 2.375 178.586 176.300 -0.149 0.000 1.131 133 R CA 1.411 57.397 56.100 -0.190 0.000 0.960 133 R CB -0.662 29.597 30.300 -0.068 0.000 0.856 133 R HN 0.252 nan 8.270 nan 0.000 0.436 134 C N 0.113 119.465 119.300 0.087 0.000 2.429 134 C HA -0.059 4.392 4.460 -0.014 0.000 0.277 134 C C 2.939 177.994 174.990 0.109 0.000 1.262 134 C CA 0.759 59.889 59.018 0.188 0.000 1.733 134 C CB -0.927 26.904 27.740 0.151 0.000 2.010 134 C HN 0.603 nan 8.230 nan 0.000 0.483 135 A N -0.184 122.661 122.820 0.042 0.000 1.933 135 A HA -0.248 4.063 4.320 -0.014 0.000 0.218 135 A C 2.062 179.656 177.584 0.017 0.000 1.175 135 A CA 2.170 54.224 52.037 0.028 0.000 0.628 135 A CB -0.608 18.397 19.000 0.009 0.000 0.814 135 A HN 0.597 nan 8.150 nan 0.000 0.444 136 Q N -1.428 118.349 119.800 -0.039 0.000 2.083 136 Q HA -0.115 4.216 4.340 -0.014 0.000 0.198 136 Q C 1.695 177.714 176.000 0.031 0.000 0.969 136 Q CA 1.720 57.492 55.803 -0.051 0.000 0.838 136 Q CB -0.523 28.125 28.738 -0.151 0.000 0.900 136 Q HN 0.671 nan 8.270 nan 0.000 0.436 137 Y N 0.366 120.711 120.300 0.075 0.000 2.224 137 Y HA -0.136 4.407 4.550 -0.011 0.000 0.289 137 Y C 2.174 178.079 175.900 0.008 0.000 1.146 137 Y CA 1.490 59.614 58.100 0.040 0.000 1.182 137 Y CB -0.519 37.953 38.460 0.020 0.000 0.983 137 Y HN 0.116 nan 8.280 nan 0.000 0.524 138 K N 0.965 121.471 120.400 0.177 0.000 2.057 138 K HA -0.165 4.146 4.320 -0.014 0.000 0.207 138 K C 1.791 178.437 176.600 0.076 0.000 1.049 138 K CA 1.687 58.035 56.287 0.103 0.000 0.931 138 K CB -0.177 32.372 32.500 0.082 0.000 0.714 138 K HN 0.172 nan 8.250 nan 0.000 0.440 139 K N 0.112 120.556 120.400 0.073 0.000 2.147 139 K HA -0.089 4.223 4.320 -0.014 0.000 0.205 139 K C 0.669 177.308 176.600 0.065 0.000 1.049 139 K CA 1.342 57.663 56.287 0.058 0.000 0.936 139 K CB 0.010 32.539 32.500 0.047 0.000 0.722 139 K HN 0.210 nan 8.250 nan 0.000 0.446 140 D N -0.601 119.854 120.400 0.092 0.000 2.325 140 D HA 0.069 4.700 4.640 -0.014 0.000 0.234 140 D C 0.902 177.208 176.300 0.010 0.000 1.122 140 D CA 0.523 54.571 54.000 0.080 0.000 0.850 140 D CB 0.826 41.723 40.800 0.162 0.000 0.921 140 D HN 0.419 nan 8.370 nan 0.000 0.513 141 G N 0.132 108.942 108.800 0.018 0.000 2.201 141 G HA2 -0.165 3.786 3.960 -0.014 0.000 0.212 141 G HA3 -0.165 3.786 3.960 -0.014 0.000 0.212 141 G C 0.521 175.408 174.900 -0.020 0.000 0.994 141 G CA -0.042 45.054 45.100 -0.006 0.000 0.644 141 G HN 0.565 nan 8.290 nan 0.000 0.508 142 A N 0.141 122.946 122.820 -0.025 0.000 2.363 142 A HA 0.656 4.968 4.320 -0.014 0.000 0.270 142 A C 0.719 178.304 177.584 0.002 0.000 1.121 142 A CA 0.554 52.548 52.037 -0.072 0.000 0.800 142 A CB 0.547 19.466 19.000 -0.136 0.000 1.052 142 A HN 0.115 nan 8.150 nan 0.000 0.493 143 D N 0.087 120.506 120.400 0.031 0.000 2.489 143 D HA 0.206 4.837 4.640 -0.014 0.000 0.231 143 D C -0.326 176.111 176.300 0.227 0.000 1.114 143 D CA 0.846 54.925 54.000 0.132 0.000 0.842 143 D CB 0.454 41.354 40.800 0.167 0.000 1.133 143 D HN 0.549 nan 8.370 nan 0.000 0.506 144 F N 0.150 120.105 119.950 0.008 0.000 2.664 144 F HA 0.813 5.329 4.527 -0.018 0.000 0.317 144 F C -1.298 174.519 175.800 0.029 0.000 1.108 144 F CA -1.516 56.494 58.000 0.017 0.000 0.957 144 F CB 1.218 40.221 39.000 0.005 0.000 1.365 144 F HN -0.181 nan 8.300 nan 0.000 0.475 145 A N 1.424 124.352 122.820 0.181 0.000 2.530 145 A HA 0.826 5.138 4.320 -0.014 0.000 0.288 145 A C -1.693 176.077 177.584 0.310 0.000 1.172 145 A CA -0.991 51.112 52.037 0.111 0.000 0.733 145 A CB 2.132 21.271 19.000 0.231 0.000 1.320 145 A HN 0.920 nan 8.150 nan 0.000 0.419 146 K N 0.392 120.928 120.400 0.227 0.000 2.464 146 K HA 0.452 4.763 4.320 -0.014 0.000 0.253 146 K C -2.231 174.407 176.600 0.063 0.000 0.933 146 K CA -0.448 55.964 56.287 0.208 0.000 0.801 146 K CB 1.938 34.516 32.500 0.130 0.000 1.271 146 K HN 0.757 nan 8.250 nan 0.000 0.430 147 W N 5.663 126.756 121.300 -0.345 0.000 2.968 147 W HA 0.371 5.026 4.660 -0.009 0.000 0.337 147 W C -1.730 174.604 176.519 -0.308 0.000 1.060 147 W CA -0.608 56.391 57.345 -0.578 0.000 1.240 147 W CB 1.344 29.871 29.460 -1.554 0.000 1.370 147 W HN 0.667 nan 8.180 nan 0.000 0.459 148 R N 5.235 125.602 120.500 -0.222 0.000 2.295 148 R HA 0.625 4.956 4.340 -0.014 0.000 0.324 148 R C -1.193 175.055 176.300 -0.087 0.000 0.968 148 R CA 0.002 56.050 56.100 -0.086 0.000 0.837 148 R CB 0.897 31.138 30.300 -0.099 0.000 1.133 148 R HN 0.443 nan 8.270 nan 0.000 0.450 149 C N 3.869 123.207 119.300 0.063 0.000 2.435 149 C HA 0.634 5.085 4.460 -0.014 0.000 0.333 149 C C -0.573 174.435 174.990 0.030 0.000 1.202 149 C CA -0.560 58.503 59.018 0.074 0.000 1.830 149 C CB 1.600 29.424 27.740 0.141 0.000 2.326 149 C HN 0.569 nan 8.230 nan 0.000 0.507 150 V N 4.346 124.269 119.914 0.016 0.000 2.531 150 V HA 0.576 4.688 4.120 -0.014 0.000 0.301 150 V C -0.427 175.677 176.094 0.017 0.000 1.034 150 V CA -0.303 62.004 62.300 0.010 0.000 0.865 150 V CB 1.394 33.211 31.823 -0.010 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 L N 3.774 125.010 121.223 0.021 0.000 2.341 151 L HA 0.732 5.063 4.340 -0.014 0.000 0.267 151 L C -0.459 176.424 176.870 0.021 0.000 1.009 151 L CA -0.743 54.109 54.840 0.021 0.000 0.819 151 L CB 2.413 44.484 42.059 0.019 0.000 1.323 151 L HN 0.563 nan 8.230 nan 0.000 0.425 152 K N 1.680 122.090 120.400 0.017 0.000 2.422 152 K HA 0.595 4.907 4.320 -0.014 0.000 0.251 152 K C -1.383 175.212 176.600 -0.008 0.000 0.933 152 K CA -0.594 55.704 56.287 0.018 0.000 0.798 152 K CB 2.017 34.535 32.500 0.030 0.000 1.238 152 K HN 0.503 nan 8.250 nan 0.000 0.428 153 I N 3.340 123.881 120.570 -0.048 0.000 2.325 153 I HA 0.381 4.542 4.170 -0.014 0.000 0.291 153 I C 0.546 176.631 176.117 -0.054 0.000 1.019 153 I CA -0.086 61.136 61.300 -0.130 0.000 1.302 153 I CB 1.358 39.083 38.000 -0.458 0.000 1.401 153 I HN 0.814 nan 8.210 nan 0.000 0.485 154 G N 4.191 112.968 108.800 -0.038 0.000 2.782 154 G HA2 0.224 4.176 3.960 -0.014 0.000 0.304 154 G HA3 0.224 4.176 3.960 -0.014 0.000 0.304 154 G C 0.169 175.024 174.900 -0.074 0.000 1.315 154 G CA -0.227 44.853 45.100 -0.033 0.000 0.791 154 G HN 0.397 nan 8.290 nan 0.000 0.519 155 E N -0.223 119.874 120.200 -0.172 0.000 2.110 155 E HA -0.095 4.246 4.350 -0.014 0.000 0.193 155 E C 1.125 177.577 176.600 -0.246 0.000 0.988 155 E CA 1.222 57.445 56.400 -0.295 0.000 0.804 155 E CB 0.011 29.380 29.700 -0.551 0.000 0.745 155 E HN 0.497 nan 8.360 nan 0.000 0.458 156 H N -1.058 118.023 119.070 0.019 0.000 2.785 156 H HA 0.210 4.758 4.556 -0.014 0.000 0.268 156 H C 0.245 175.585 175.328 0.020 0.000 1.153 156 H CA 0.250 56.309 56.048 0.019 0.000 1.111 156 H CB 0.443 30.216 29.762 0.018 0.000 1.633 156 H HN 0.033 nan 8.280 nan 0.000 0.576 157 T N -0.940 113.664 114.554 0.084 0.000 2.906 157 T HA 0.442 4.784 4.350 -0.014 0.000 0.295 157 T C -3.133 171.584 174.700 0.029 0.000 1.061 157 T CA -2.287 59.847 62.100 0.058 0.000 1.000 157 T CB 3.312 72.206 68.868 0.043 0.000 1.103 157 T HN -0.176 nan 8.240 nan 0.000 0.486 158 P HA 0.227 nan 4.420 nan 0.000 0.276 158 P C 0.198 177.527 177.300 0.048 0.000 1.230 158 P CA -0.225 62.896 63.100 0.035 0.000 0.776 158 P CB 0.847 32.561 31.700 0.024 0.000 0.888 159 S N 2.028 117.758 115.700 0.050 0.000 2.624 159 S HA 0.336 4.797 4.470 -0.014 0.000 0.263 159 S C 1.631 176.253 174.600 0.038 0.000 1.287 159 S CA -0.010 58.219 58.200 0.050 0.000 0.990 159 S CB 0.435 63.662 63.200 0.046 0.000 0.950 159 S HN 0.512 nan 8.310 nan 0.000 0.561 160 A N 0.782 123.623 122.820 0.035 0.000 1.908 160 A HA -0.052 4.259 4.320 -0.014 0.000 0.218 160 A C 2.062 179.660 177.584 0.023 0.000 1.181 160 A CA 1.701 53.755 52.037 0.028 0.000 0.627 160 A CB -1.114 17.901 19.000 0.025 0.000 0.818 160 A HN 0.966 nan 8.150 nan 0.000 0.445 161 L N -0.180 121.057 121.223 0.023 0.000 1.994 161 L HA -0.061 4.271 4.340 -0.014 0.000 0.208 161 L C 2.669 179.553 176.870 0.024 0.000 1.071 161 L CA 2.389 57.243 54.840 0.022 0.000 0.745 161 L CB -0.980 41.092 42.059 0.021 0.000 0.892 161 L HN 0.338 nan 8.230 nan 0.000 0.431 162 A N -0.132 122.704 122.820 0.026 0.000 1.883 162 A HA -0.226 4.086 4.320 -0.014 0.000 0.217 162 A C 2.298 179.896 177.584 0.023 0.000 1.186 162 A CA 2.356 54.409 52.037 0.027 0.000 0.624 162 A CB -0.990 18.028 19.000 0.029 0.000 0.822 162 A HN 0.560 nan 8.150 nan 0.000 0.444 163 I N -1.079 119.503 120.570 0.020 0.000 2.142 163 I HA -0.270 3.892 4.170 -0.014 0.000 0.240 163 I C 2.784 178.905 176.117 0.007 0.000 1.078 163 I CA 1.683 62.991 61.300 0.012 0.000 1.343 163 I CB -0.349 37.657 38.000 0.011 0.000 1.046 163 I HN 0.409 nan 8.210 nan 0.000 0.405 164 M N 0.956 120.563 119.600 0.011 0.000 2.080 164 M HA -0.249 4.223 4.480 -0.014 0.000 0.260 164 M C 2.233 178.539 176.300 0.009 0.000 1.068 164 M CA 2.174 57.480 55.300 0.010 0.000 1.109 164 M CB -0.738 31.871 32.600 0.015 0.000 1.342 164 M HN 0.173 nan 8.290 nan 0.000 0.405 165 E N 0.713 120.923 120.200 0.017 0.000 2.077 165 E HA -0.163 4.178 4.350 -0.014 0.000 0.193 165 E C 1.640 178.252 176.600 0.020 0.000 0.989 165 E CA 1.911 58.325 56.400 0.022 0.000 0.800 165 E CB -0.546 29.173 29.700 0.031 0.000 0.746 165 E HN 0.575 nan 8.360 nan 0.000 0.452 166 N N -0.012 118.702 118.700 0.024 0.000 2.188 166 N HA -0.108 4.623 4.740 -0.014 0.000 0.184 166 N C 1.630 177.133 175.510 -0.011 0.000 1.018 166 N CA 1.289 54.360 53.050 0.034 0.000 0.858 166 N CB -0.184 38.328 38.487 0.042 0.000 0.989 166 N HN 0.323 nan 8.380 nan 0.000 0.426 167 A N 1.163 123.962 122.820 -0.034 0.000 1.930 167 A HA -0.135 4.177 4.320 -0.014 0.000 0.217 167 A C 2.097 179.607 177.584 -0.123 0.000 1.175 167 A CA 1.393 53.382 52.037 -0.080 0.000 0.627 167 A CB -0.603 18.359 19.000 -0.063 0.000 0.815 167 A HN 0.287 nan 8.150 nan 0.000 0.443 168 N N -0.434 118.214 118.700 -0.087 0.000 2.142 168 N HA -0.116 4.616 4.740 -0.014 0.000 0.186 168 N C 1.538 176.908 175.510 -0.233 0.000 1.023 168 N CA 1.499 54.475 53.050 -0.123 0.000 0.852 168 N CB -0.252 38.232 38.487 -0.005 0.000 0.998 168 N HN 0.129 nan 8.380 nan 0.000 0.424 169 V N 0.387 120.214 119.914 -0.146 0.000 2.515 169 V HA -0.073 4.039 4.120 -0.014 0.000 0.250 169 V C 2.006 177.853 176.094 -0.412 0.000 1.058 169 V CA 1.178 63.361 62.300 -0.195 0.000 1.064 169 V CB -0.356 31.469 31.823 0.004 0.000 0.675 169 V HN 0.352 nan 8.190 nan 0.000 0.461 170 L N -0.053 120.972 121.223 -0.330 0.000 2.046 170 L HA -0.119 4.212 4.340 -0.014 0.000 0.208 170 L C 2.742 179.425 176.870 -0.313 0.000 1.077 170 L CA 1.647 56.280 54.840 -0.344 0.000 0.747 170 L CB -0.758 41.196 42.059 -0.175 0.000 0.896 170 L HN 0.424 nan 8.230 nan 0.000 0.432 171 A N -0.393 122.187 122.820 -0.399 0.000 1.902 171 A HA -0.179 4.132 4.320 -0.014 0.000 0.217 171 A C 2.365 179.628 177.584 -0.536 0.000 1.181 171 A CA 1.210 52.941 52.037 -0.511 0.000 0.623 171 A CB -0.370 18.159 19.000 -0.785 0.000 0.818 171 A HN 0.230 nan 8.150 nan 0.000 0.443 172 R N -1.350 118.817 120.500 -0.555 0.000 2.073 172 R HA -0.161 4.170 4.340 -0.014 0.000 0.234 172 R C 2.103 178.243 176.300 -0.266 0.000 1.134 172 R CA 1.811 57.721 56.100 -0.316 0.000 0.952 172 R CB -1.214 28.955 30.300 -0.218 0.000 0.850 172 R HN 0.789 nan 8.270 nan 0.000 0.433 173 Y N 1.098 121.075 120.300 -0.538 0.000 2.165 173 Y HA -0.188 4.355 4.550 -0.011 0.000 0.286 173 Y C 2.146 177.878 175.900 -0.280 0.000 1.155 173 Y CA 1.452 59.223 58.100 -0.548 0.000 1.164 173 Y CB -0.563 37.222 38.460 -1.125 0.000 0.978 173 Y HN 0.042 nan 8.280 nan 0.000 0.513 174 A N -0.480 121.914 122.820 -0.711 0.000 1.930 174 A HA -0.162 4.150 4.320 -0.014 0.000 0.217 174 A C 2.531 179.916 177.584 -0.332 0.000 1.175 174 A CA 1.814 53.467 52.037 -0.640 0.000 0.627 174 A CB -1.431 17.343 19.000 -0.377 0.000 0.815 174 A HN 0.562 nan 8.150 nan 0.000 0.443 175 S N -0.241 115.330 115.700 -0.215 0.000 2.348 175 S HA -0.139 4.322 4.470 -0.014 0.000 0.221 175 S C 1.917 176.472 174.600 -0.075 0.000 1.033 175 S CA 1.548 59.698 58.200 -0.082 0.000 1.010 175 S CB -0.514 62.681 63.200 -0.008 0.000 0.891 175 S HN 0.484 nan 8.310 nan 0.000 0.442 176 I N 0.927 121.441 120.570 -0.094 0.000 2.226 176 I HA -0.215 3.947 4.170 -0.014 0.000 0.245 176 I C 2.596 178.684 176.117 -0.049 0.000 1.100 176 I CA 0.897 62.170 61.300 -0.045 0.000 1.374 176 I CB -0.545 37.447 38.000 -0.014 0.000 1.057 176 I HN 0.424 nan 8.210 nan 0.000 0.413 177 C N 0.357 119.580 119.300 -0.129 0.000 2.413 177 C HA -0.186 4.265 4.460 -0.014 0.000 0.276 177 C C 2.828 177.791 174.990 -0.045 0.000 1.236 177 C CA 0.931 59.890 59.018 -0.098 0.000 1.735 177 C CB -1.085 26.505 27.740 -0.250 0.000 2.031 177 C HN 0.517 nan 8.230 nan 0.000 0.474 178 Q N -0.237 119.528 119.800 -0.059 0.000 2.291 178 Q HA -0.167 4.165 4.340 -0.014 0.000 0.205 178 Q C 2.123 178.127 176.000 0.006 0.000 0.970 178 Q CA 0.900 56.701 55.803 -0.003 0.000 0.876 178 Q CB -0.221 28.529 28.738 0.020 0.000 0.935 178 Q HN 0.676 nan 8.270 nan 0.000 0.455 179 Q N 0.011 119.811 119.800 -0.000 0.000 2.435 179 Q HA 0.011 4.343 4.340 -0.014 0.000 0.207 179 Q C 0.631 176.638 176.000 0.012 0.000 0.956 179 Q CA 0.654 56.460 55.803 0.006 0.000 0.917 179 Q CB 0.287 29.030 28.738 0.007 0.000 0.997 179 Q HN 0.392 nan 8.270 nan 0.000 0.497 180 N N -0.761 117.950 118.700 0.019 0.000 2.235 180 N HA 0.110 4.842 4.740 -0.014 0.000 0.231 180 N C 0.317 175.851 175.510 0.040 0.000 1.177 180 N CA 0.566 53.635 53.050 0.031 0.000 0.874 180 N CB 1.520 40.034 38.487 0.044 0.000 1.097 180 N HN 0.230 nan 8.380 nan 0.000 0.518 181 G N 1.259 110.080 108.800 0.036 0.000 2.160 181 G HA2 -0.232 3.719 3.960 -0.014 0.000 0.251 181 G HA3 -0.232 3.719 3.960 -0.014 0.000 0.251 181 G C -0.123 174.816 174.900 0.065 0.000 1.008 181 G CA -0.079 45.049 45.100 0.047 0.000 0.724 181 G HN 0.244 nan 8.290 nan 0.000 0.514 182 I N 0.919 121.526 120.570 0.062 0.000 2.362 182 I HA 0.332 4.493 4.170 -0.014 0.000 0.289 182 I C 0.774 176.936 176.117 0.075 0.000 0.994 182 I CA -1.161 60.188 61.300 0.081 0.000 1.158 182 I CB 1.564 39.613 38.000 0.081 0.000 1.315 182 I HN -0.138 nan 8.210 nan 0.000 0.451 183 V N 9.609 129.598 119.914 0.125 0.000 2.470 183 V HA 0.163 4.275 4.120 -0.014 0.000 0.276 183 V C -1.882 174.282 176.094 0.116 0.000 1.040 183 V CA -1.032 61.331 62.300 0.105 0.000 1.008 183 V CB 0.867 32.753 31.823 0.105 0.000 0.990 183 V HN 0.564 nan 8.190 nan 0.000 0.477 184 P HA 0.380 nan 4.420 nan 0.000 0.293 184 P C -0.629 176.737 177.300 0.110 0.000 1.300 184 P CA -0.356 62.734 63.100 -0.017 0.000 0.792 184 P CB 1.266 32.702 31.700 -0.440 0.000 0.925 185 I N 3.885 124.623 120.570 0.281 0.000 2.312 185 I HA 0.139 4.300 4.170 -0.014 0.000 0.291 185 I C 0.350 176.628 176.117 0.269 0.000 1.031 185 I CA -0.874 60.547 61.300 0.201 0.000 1.293 185 I CB 1.377 39.502 38.000 0.209 0.000 1.403 185 I HN 0.028 nan 8.210 nan 0.000 0.484 186 V N 6.969 126.972 119.914 0.149 0.000 2.389 186 V HA 0.116 4.227 4.120 -0.014 0.000 0.264 186 V C 0.424 176.559 176.094 0.068 0.000 1.049 186 V CA -0.259 62.118 62.300 0.129 0.000 0.932 186 V CB 0.820 32.632 31.823 -0.019 0.000 1.011 186 V HN 0.693 nan 8.190 nan 0.000 0.475 187 E N 8.170 128.429 120.200 0.098 0.000 2.121 187 E HA 0.342 4.683 4.350 -0.014 0.000 0.255 187 E C -2.547 174.091 176.600 0.063 0.000 0.906 187 E CA -1.893 54.549 56.400 0.069 0.000 0.745 187 E CB 1.674 31.420 29.700 0.077 0.000 1.155 187 E HN 0.461 nan 8.360 nan 0.000 0.424 188 P HA 0.189 nan 4.420 nan 0.000 0.220 188 P C -0.855 176.467 177.300 0.037 0.000 1.828 188 P CA -0.364 62.753 63.100 0.029 0.000 1.159 188 P CB 0.225 31.922 31.700 -0.005 0.000 1.758 189 E N 3.563 123.790 120.200 0.044 0.000 2.290 189 E HA 0.206 4.547 4.350 -0.014 0.000 0.277 189 E C -0.646 175.983 176.600 0.047 0.000 1.035 189 E CA -0.490 55.942 56.400 0.052 0.000 0.873 189 E CB 0.421 30.151 29.700 0.050 0.000 1.029 189 E HN 0.361 nan 8.360 nan 0.000 0.419 190 I N 6.549 127.154 120.570 0.057 0.000 2.307 190 I HA 0.142 4.304 4.170 -0.014 0.000 0.289 190 I C 0.143 176.305 176.117 0.075 0.000 1.021 190 I CA -0.634 60.696 61.300 0.050 0.000 1.224 190 I CB 0.708 38.733 38.000 0.041 0.000 1.376 190 I HN 0.503 nan 8.210 nan 0.000 0.470 191 L N 8.606 129.873 121.223 0.074 0.000 2.506 191 L HA 0.073 4.405 4.340 -0.014 0.000 0.281 191 L C -1.030 175.949 176.870 0.182 0.000 1.228 191 L CA -0.852 54.054 54.840 0.111 0.000 0.850 191 L CB 0.210 42.323 42.059 0.091 0.000 1.110 191 L HN 0.462 nan 8.230 nan 0.000 0.496 192 P HA 0.029 nan 4.420 nan 0.000 0.249 192 P C -0.322 177.176 177.300 0.331 0.000 1.229 192 P CA -0.066 63.211 63.100 0.295 0.000 0.788 192 P CB 0.123 31.984 31.700 0.269 0.000 1.072 193 D N 0.935 121.552 120.400 0.362 0.000 2.488 193 D HA 0.370 5.001 4.640 -0.014 0.000 0.238 193 D C 1.325 177.801 176.300 0.293 0.000 1.138 193 D CA 1.779 55.977 54.000 0.330 0.000 0.873 193 D CB -0.014 40.945 40.800 0.266 0.000 1.183 193 D HN 0.253 nan 8.370 nan 0.000 0.458 194 G N 1.970 110.876 108.800 0.178 0.000 2.408 194 G HA2 0.032 3.984 3.960 -0.014 0.000 0.682 194 G HA3 0.032 3.984 3.960 -0.014 0.000 0.682 194 G C -0.532 174.352 174.900 -0.026 0.000 1.303 194 G CA -0.207 44.985 45.100 0.152 0.000 0.966 194 G HN 0.557 nan 8.290 nan 0.000 0.560 195 D N -1.300 119.097 120.400 -0.005 0.000 2.462 195 D HA 0.149 4.781 4.640 -0.014 0.000 0.221 195 D C 1.044 177.289 176.300 -0.092 0.000 1.173 195 D CA 0.351 54.300 54.000 -0.084 0.000 0.831 195 D CB -0.380 40.404 40.800 -0.026 0.000 1.001 195 D HN 0.871 nan 8.370 nan 0.000 0.499 196 H N 0.219 119.301 119.070 0.019 0.000 2.822 196 H HA 0.272 4.819 4.556 -0.016 0.000 0.373 196 H C -0.075 175.272 175.328 0.033 0.000 1.223 196 H CA -0.080 55.981 56.048 0.022 0.000 1.436 196 H CB 0.509 30.284 29.762 0.022 0.000 1.439 196 H HN 0.134 nan 8.280 nan 0.000 0.618 197 D N 0.558 121.032 120.400 0.124 0.000 2.529 197 D HA 0.039 4.671 4.640 -0.014 0.000 0.273 197 D C 1.383 177.707 176.300 0.039 0.000 1.197 197 D CA -0.910 53.151 54.000 0.101 0.000 1.070 197 D CB 0.801 41.711 40.800 0.183 0.000 1.134 197 D HN 0.417 nan 8.370 nan 0.000 0.590 198 L N 0.066 121.175 121.223 -0.191 0.000 2.012 198 L HA -0.164 4.167 4.340 -0.014 0.000 0.210 198 L C 2.226 179.034 176.870 -0.104 0.000 1.073 198 L CA 2.352 56.969 54.840 -0.370 0.000 0.748 198 L CB -0.993 40.455 42.059 -1.019 0.000 0.891 198 L HN 0.687 nan 8.230 nan 0.000 0.431 199 K N -1.253 119.136 120.400 -0.019 0.000 2.147 199 K HA -0.232 4.080 4.320 -0.014 0.000 0.205 199 K C 2.234 178.886 176.600 0.086 0.000 1.049 199 K CA 1.397 57.711 56.287 0.045 0.000 0.936 199 K CB -0.433 32.104 32.500 0.061 0.000 0.722 199 K HN 0.134 nan 8.250 nan 0.000 0.446 200 R N 1.482 122.036 120.500 0.090 0.000 2.066 200 R HA -0.079 4.252 4.340 -0.014 0.000 0.232 200 R C 2.265 178.631 176.300 0.110 0.000 1.131 200 R CA 1.708 57.867 56.100 0.099 0.000 0.955 200 R CB -1.189 29.177 30.300 0.109 0.000 0.851 200 R HN 0.466 nan 8.270 nan 0.000 0.432 201 C N 0.390 119.763 119.300 0.121 0.000 2.425 201 C HA -0.048 4.403 4.460 -0.014 0.000 0.277 201 C C 2.650 177.683 174.990 0.073 0.000 1.280 201 C CA 1.314 60.382 59.018 0.083 0.000 1.744 201 C CB -0.916 26.907 27.740 0.137 0.000 1.989 201 C HN 0.676 nan 8.230 nan 0.000 0.491 202 Q N -1.487 118.359 119.800 0.077 0.000 2.084 202 Q HA -0.231 4.100 4.340 -0.014 0.000 0.202 202 Q C 2.064 178.122 176.000 0.097 0.000 0.978 202 Q CA 2.044 57.891 55.803 0.073 0.000 0.844 202 Q CB -0.462 28.315 28.738 0.064 0.000 0.898 202 Q HN 0.864 nan 8.270 nan 0.000 0.426 203 Y N 0.154 120.462 120.300 0.013 0.000 2.145 203 Y HA -0.242 4.299 4.550 -0.015 0.000 0.286 203 Y C 2.020 177.926 175.900 0.010 0.000 1.145 203 Y CA 1.714 59.823 58.100 0.015 0.000 1.148 203 Y CB -0.251 38.217 38.460 0.013 0.000 0.981 203 Y HN -0.059 nan 8.280 nan 0.000 0.507 204 V N -0.637 119.359 119.914 0.137 0.000 2.343 204 V HA -0.319 3.793 4.120 -0.014 0.000 0.247 204 V C 2.243 178.326 176.094 -0.019 0.000 1.051 204 V CA 2.393 64.718 62.300 0.042 0.000 1.036 204 V CB -1.134 30.712 31.823 0.038 0.000 0.654 204 V HN 0.470 nan 8.190 nan 0.000 0.451 205 T N -0.396 114.161 114.554 0.004 0.000 2.746 205 T HA -0.211 4.131 4.350 -0.014 0.000 0.267 205 T C 1.812 176.503 174.700 -0.014 0.000 1.039 205 T CA 1.709 63.815 62.100 0.010 0.000 1.142 205 T CB -0.227 68.664 68.868 0.038 0.000 0.866 205 T HN 0.597 nan 8.240 nan 0.000 0.444 206 E N 0.503 120.673 120.200 -0.050 0.000 2.072 206 E HA -0.108 4.234 4.350 -0.014 0.000 0.191 206 E C 2.401 178.940 176.600 -0.101 0.000 0.985 206 E CA 0.727 57.084 56.400 -0.071 0.000 0.801 206 E CB 0.053 29.690 29.700 -0.106 0.000 0.750 206 E HN 0.206 nan 8.360 nan 0.000 0.452 207 K N 0.472 120.767 120.400 -0.176 0.000 2.057 207 K HA -0.070 4.242 4.320 -0.014 0.000 0.206 207 K C 2.211 178.774 176.600 -0.062 0.000 1.050 207 K CA 0.643 56.839 56.287 -0.151 0.000 0.935 207 K CB -0.573 31.806 32.500 -0.202 0.000 0.715 207 K HN 0.057 nan 8.250 nan 0.000 0.439 208 V N 1.969 121.858 119.914 -0.042 0.000 2.307 208 V HA -0.191 3.920 4.120 -0.014 0.000 0.245 208 V C 2.440 178.531 176.094 -0.005 0.000 1.045 208 V CA 1.396 63.686 62.300 -0.017 0.000 1.024 208 V CB -0.434 31.385 31.823 -0.007 0.000 0.651 208 V HN 0.182 nan 8.190 nan 0.000 0.449 209 L N -0.012 121.222 121.223 0.019 0.000 2.093 209 L HA -0.132 4.199 4.340 -0.014 0.000 0.208 209 L C 2.725 179.677 176.870 0.136 0.000 1.085 209 L CA 1.417 56.307 54.840 0.083 0.000 0.755 209 L CB -0.826 41.301 42.059 0.114 0.000 0.904 209 L HN 0.376 nan 8.230 nan 0.000 0.435 210 A N 0.229 123.092 122.820 0.072 0.000 1.902 210 A HA -0.160 4.151 4.320 -0.014 0.000 0.217 210 A C 2.539 180.158 177.584 0.059 0.000 1.181 210 A CA 1.736 53.817 52.037 0.074 0.000 0.623 210 A CB -0.577 18.433 19.000 0.018 0.000 0.818 210 A HN 0.398 nan 8.150 nan 0.000 0.443 211 A N -0.686 122.144 122.820 0.016 0.000 1.898 211 A HA 0.054 4.365 4.320 -0.014 0.000 0.216 211 A C 2.229 179.792 177.584 -0.035 0.000 1.181 211 A CA 1.622 53.657 52.037 -0.003 0.000 0.620 211 A CB -0.866 18.127 19.000 -0.012 0.000 0.819 211 A HN 0.347 nan 8.150 nan 0.000 0.442 212 V N -1.406 118.462 119.914 -0.078 0.000 2.261 212 V HA -0.285 3.826 4.120 -0.014 0.000 0.246 212 V C 2.363 178.264 176.094 -0.322 0.000 1.047 212 V CA 2.072 64.239 62.300 -0.221 0.000 1.015 212 V CB -0.980 30.652 31.823 -0.318 0.000 0.642 212 V HN 0.675 nan 8.190 nan 0.000 0.446 213 Y N 0.080 120.364 120.300 -0.027 0.000 2.439 213 Y HA -0.122 4.419 4.550 -0.015 0.000 0.292 213 Y C 2.365 178.261 175.900 -0.006 0.000 1.130 213 Y CA 1.496 59.583 58.100 -0.020 0.000 1.254 213 Y CB -0.282 38.167 38.460 -0.020 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.554 214 K N 0.787 121.236 120.400 0.081 0.000 2.103 214 K HA -0.030 4.282 4.320 -0.014 0.000 0.204 214 K C 2.105 178.724 176.600 0.032 0.000 1.052 214 K CA 1.277 57.599 56.287 0.058 0.000 0.945 214 K CB -0.524 32.000 32.500 0.041 0.000 0.722 214 K HN 0.144 nan 8.250 nan 0.000 0.443 215 A N 0.709 123.530 122.820 0.003 0.000 1.898 215 A HA -0.045 4.267 4.320 -0.014 0.000 0.216 215 A C 2.185 179.792 177.584 0.038 0.000 1.181 215 A CA 1.400 53.453 52.037 0.027 0.000 0.620 215 A CB -0.644 18.330 19.000 -0.044 0.000 0.819 215 A HN 0.303 nan 8.150 nan 0.000 0.442 216 L N -0.558 120.635 121.223 -0.050 0.000 2.131 216 L HA -0.151 4.180 4.340 -0.014 0.000 0.210 216 L C 2.900 179.793 176.870 0.039 0.000 1.092 216 L CA 1.467 56.283 54.840 -0.039 0.000 0.759 216 L CB -0.439 41.562 42.059 -0.097 0.000 0.903 216 L HN 0.529 nan 8.230 nan 0.000 0.435 217 S N -0.197 115.536 115.700 0.054 0.000 2.355 217 S HA -0.182 4.279 4.470 -0.014 0.000 0.222 217 S C 1.623 176.211 174.600 -0.020 0.000 1.031 217 S CA 1.405 59.641 58.200 0.059 0.000 0.993 217 S CB -0.152 63.091 63.200 0.072 0.000 0.859 217 S HN 0.381 nan 8.310 nan 0.000 0.453 218 D N 0.556 120.928 120.400 -0.047 0.000 2.182 218 D HA -0.072 4.560 4.640 -0.014 0.000 0.201 218 D C 1.320 177.334 176.300 -0.476 0.000 0.986 218 D CA 1.076 54.965 54.000 -0.185 0.000 0.847 218 D CB -0.446 40.292 40.800 -0.103 0.000 0.942 218 D HN 0.608 nan 8.370 nan 0.000 0.467 219 H N -0.099 118.777 119.070 -0.322 0.000 2.524 219 H HA 0.033 4.582 4.556 -0.013 0.000 0.280 219 H C -0.012 175.165 175.328 -0.252 0.000 1.018 219 H CA 0.169 56.024 56.048 -0.323 0.000 1.165 219 H CB 0.145 29.812 29.762 -0.158 0.000 1.411 219 H HN 0.272 nan 8.280 nan 0.000 0.569 220 H N -0.678 118.449 119.070 0.095 0.000 2.770 220 H HA -0.151 4.397 4.556 -0.014 0.000 0.309 220 H C 0.189 175.574 175.328 0.094 0.000 1.206 220 H CA 0.330 56.426 56.048 0.081 0.000 1.147 220 H CB -2.141 27.658 29.762 0.062 0.000 1.422 220 H HN 0.282 nan 8.280 nan 0.000 0.420 221 I N 0.694 121.358 120.570 0.157 0.000 2.474 221 I HA -0.036 4.125 4.170 -0.014 0.000 0.287 221 I C 1.171 177.397 176.117 0.182 0.000 1.048 221 I CA -0.498 60.879 61.300 0.127 0.000 1.383 221 I CB -0.001 38.023 38.000 0.040 0.000 1.412 221 I HN 0.140 nan 8.210 nan 0.000 0.531 222 Y N 6.707 127.033 120.300 0.044 0.000 2.616 222 Y HA 0.207 4.749 4.550 -0.014 0.000 0.350 222 Y C 0.909 176.837 175.900 0.046 0.000 1.119 222 Y CA -0.183 57.945 58.100 0.047 0.000 1.467 222 Y CB 0.297 38.778 38.460 0.035 0.000 1.287 222 Y HN 0.511 nan 8.280 nan 0.000 0.504 223 L N 2.969 124.110 121.223 -0.136 0.000 2.081 223 L HA -0.243 4.088 4.340 -0.014 0.000 0.212 223 L C 1.659 178.335 176.870 -0.324 0.000 1.080 223 L CA 1.622 56.374 54.840 -0.146 0.000 0.754 223 L CB -0.228 41.814 42.059 -0.028 0.000 0.893 223 L HN 0.499 nan 8.230 nan 0.000 0.433 224 E N 0.202 120.001 120.200 -0.669 0.000 2.265 224 E HA -0.114 4.227 4.350 -0.014 0.000 0.196 224 E C 1.718 178.044 176.600 -0.457 0.000 0.996 224 E CA 1.008 57.065 56.400 -0.570 0.000 0.832 224 E CB -0.214 29.115 29.700 -0.619 0.000 0.756 224 E HN 0.445 nan 8.360 nan 0.000 0.491 225 G N 0.524 108.992 108.800 -0.554 0.000 3.702 225 G HA2 0.147 4.099 3.960 -0.014 0.000 0.288 225 G HA3 0.147 4.099 3.960 -0.014 0.000 0.288 225 G C -0.049 174.831 174.900 -0.032 0.000 1.193 225 G CA 0.247 45.319 45.100 -0.047 0.000 0.952 225 G HN 0.215 nan 8.290 nan 0.000 0.544 226 T N -2.345 112.150 114.554 -0.099 0.000 2.865 226 T HA 0.768 5.110 4.350 -0.014 0.000 0.294 226 T C -0.929 173.716 174.700 -0.092 0.000 1.119 226 T CA -0.830 61.230 62.100 -0.067 0.000 1.007 226 T CB 2.261 71.099 68.868 -0.050 0.000 1.225 226 T HN -0.043 nan 8.240 nan 0.000 0.515 227 L N 0.803 121.980 121.223 -0.077 0.000 2.371 227 L HA 0.721 5.053 4.340 -0.014 0.000 0.262 227 L C -1.418 175.401 176.870 -0.085 0.000 1.006 227 L CA -1.320 53.450 54.840 -0.117 0.000 0.818 227 L CB 2.269 44.235 42.059 -0.154 0.000 1.354 227 L HN 0.649 nan 8.230 nan 0.000 0.415 228 L N 2.464 123.605 121.223 -0.137 0.000 2.322 228 L HA 0.459 4.790 4.340 -0.014 0.000 0.281 228 L C -0.506 176.262 176.870 -0.170 0.000 1.014 228 L CA -0.079 54.687 54.840 -0.122 0.000 0.815 228 L CB 1.310 43.289 42.059 -0.134 0.000 1.247 228 L HN 0.521 nan 8.230 nan 0.000 0.421 229 K N 7.284 127.629 120.400 -0.091 0.000 2.540 229 K HA 0.522 4.834 4.320 -0.014 0.000 0.218 229 K C -2.778 173.810 176.600 -0.019 0.000 1.017 229 K CA -1.573 54.675 56.287 -0.065 0.000 1.029 229 K CB 0.990 33.498 32.500 0.013 0.000 1.348 229 K HN 0.429 nan 8.250 nan 0.000 0.508 230 P HA 0.195 nan 4.420 nan 0.000 0.288 230 P C -1.242 176.184 177.300 0.210 0.000 1.297 230 P CA -0.753 62.382 63.100 0.057 0.000 0.864 230 P CB 1.043 32.753 31.700 0.016 0.000 1.237 231 N N 0.794 119.611 118.700 0.195 0.000 2.513 231 N HA 0.170 4.902 4.740 -0.014 0.000 0.274 231 N C 0.194 175.863 175.510 0.266 0.000 1.189 231 N CA -0.283 52.896 53.050 0.214 0.000 0.975 231 N CB 0.441 39.012 38.487 0.139 0.000 1.157 231 N HN 0.392 nan 8.380 nan 0.000 0.465 232 M N 0.495 120.202 119.600 0.178 0.000 2.202 232 M HA 0.125 4.597 4.480 -0.014 0.000 0.316 232 M C -0.065 176.258 176.300 0.039 0.000 1.138 232 M CA -0.629 54.672 55.300 0.002 0.000 1.151 232 M CB 0.908 33.395 32.600 -0.189 0.000 1.422 232 M HN 0.217 nan 8.290 nan 0.000 0.471 233 V N 1.778 121.697 119.914 0.008 0.000 2.389 233 V HA 0.332 4.444 4.120 -0.014 0.000 0.264 233 V C 0.299 176.371 176.094 -0.037 0.000 1.049 233 V CA -0.159 62.148 62.300 0.012 0.000 0.932 233 V CB 0.258 32.090 31.823 0.013 0.000 1.011 233 V HN 1.005 nan 8.190 nan 0.000 0.475 234 T N 4.231 118.772 114.554 -0.021 0.000 2.864 234 T HA 0.662 5.004 4.350 -0.014 0.000 0.299 234 T C -3.055 171.599 174.700 -0.076 0.000 1.166 234 T CA -2.052 60.004 62.100 -0.073 0.000 1.007 234 T CB 2.648 71.500 68.868 -0.025 0.000 1.219 234 T HN 0.367 nan 8.240 nan 0.000 0.506 235 P HA 0.335 nan 4.420 nan 0.000 0.274 235 P C 0.561 177.730 177.300 -0.218 0.000 1.256 235 P CA -0.067 62.936 63.100 -0.161 0.000 0.795 235 P CB 0.151 31.810 31.700 -0.069 0.000 1.038 236 G N -0.365 108.082 108.800 -0.589 0.000 2.554 236 G HA2 -0.084 3.867 3.960 -0.014 0.000 0.238 236 G HA3 -0.084 3.867 3.960 -0.014 0.000 0.238 236 G C 1.070 175.796 174.900 -0.290 0.000 1.259 236 G CA -0.109 44.559 45.100 -0.720 0.000 0.843 236 G HN 0.723 nan 8.290 nan 0.000 0.582 237 H N 1.285 120.173 119.070 -0.304 0.000 2.489 237 H HA -0.059 4.491 4.556 -0.010 0.000 0.293 237 H C 2.005 177.137 175.328 -0.327 0.000 1.066 237 H CA 1.438 57.245 56.048 -0.401 0.000 1.305 237 H CB 0.246 29.497 29.762 -0.852 0.000 1.386 237 H HN 0.432 nan 8.280 nan 0.000 0.551 238 A N 0.083 122.787 122.820 -0.193 0.000 2.465 238 A HA 0.163 4.475 4.320 -0.014 0.000 0.255 238 A C 0.818 178.316 177.584 -0.145 0.000 1.274 238 A CA -0.213 51.733 52.037 -0.152 0.000 0.920 238 A CB -0.639 18.330 19.000 -0.052 0.000 1.033 238 A HN 0.403 nan 8.150 nan 0.000 0.516 239 C N 1.363 120.559 119.300 -0.172 0.000 2.662 239 C HA 0.350 4.802 4.460 -0.014 0.000 0.420 239 C C 2.384 177.318 174.990 -0.094 0.000 1.314 239 C CA 0.823 59.772 59.018 -0.114 0.000 1.963 239 C CB 0.068 27.754 27.740 -0.089 0.000 2.686 239 C HN 0.716 nan 8.230 nan 0.000 0.609 240 T N 1.933 116.445 114.554 -0.070 0.000 2.770 240 T HA -0.069 4.272 4.350 -0.014 0.000 0.258 240 T C 0.881 175.523 174.700 -0.098 0.000 1.039 240 T CA 0.645 62.697 62.100 -0.079 0.000 1.143 240 T CB -0.495 68.335 68.868 -0.065 0.000 0.866 240 T HN 0.869 nan 8.240 nan 0.000 0.428 241 Q N 1.780 121.520 119.800 -0.100 0.000 2.304 241 Q HA 0.068 4.399 4.340 -0.014 0.000 0.301 241 Q C -0.660 175.164 176.000 -0.294 0.000 1.063 241 Q CA 0.145 55.821 55.803 -0.213 0.000 0.947 241 Q CB 0.439 29.036 28.738 -0.235 0.000 1.201 241 Q HN 0.181 nan 8.270 nan 0.000 0.389 242 K N 3.072 123.237 120.400 -0.392 0.000 2.118 242 K HA 0.384 4.695 4.320 -0.014 0.000 0.254 242 K C -1.232 175.024 176.600 -0.574 0.000 0.961 242 K CA -0.378 55.718 56.287 -0.319 0.000 0.876 242 K CB 1.120 33.503 32.500 -0.195 0.000 1.077 242 K HN 0.533 nan 8.250 nan 0.000 0.440 243 Y N -1.102 119.134 120.300 -0.107 0.000 2.581 243 Y HA 0.194 4.736 4.550 -0.015 0.000 0.345 243 Y C 0.668 176.473 175.900 -0.158 0.000 1.036 243 Y CA -0.854 57.185 58.100 -0.103 0.000 1.042 243 Y CB 1.895 40.306 38.460 -0.082 0.000 1.289 243 Y HN 0.607 nan 8.280 nan 0.000 0.471 244 S N -0.255 115.461 115.700 0.027 0.000 2.681 244 S HA 0.230 4.691 4.470 -0.014 0.000 0.270 244 S C 0.505 175.041 174.600 -0.108 0.000 1.209 244 S CA -0.559 57.586 58.200 -0.092 0.000 0.988 244 S CB 0.619 63.813 63.200 -0.011 0.000 1.006 244 S HN 0.773 nan 8.310 nan 0.000 0.558 245 H N 0.559 119.657 119.070 0.046 0.000 2.423 245 H HA 0.010 4.557 4.556 -0.016 0.000 0.297 245 H C 1.582 176.928 175.328 0.030 0.000 1.075 245 H CA 1.647 57.714 56.048 0.032 0.000 1.342 245 H CB -0.178 29.601 29.762 0.029 0.000 1.395 245 H HN 0.679 nan 8.280 nan 0.000 0.530 246 E N 0.959 121.240 120.200 0.136 0.000 2.150 246 E HA -0.099 4.243 4.350 -0.014 0.000 0.193 246 E C 2.121 178.763 176.600 0.070 0.000 0.985 246 E CA 0.666 57.121 56.400 0.092 0.000 0.814 246 E CB -0.023 29.722 29.700 0.075 0.000 0.752 246 E HN 0.586 nan 8.360 nan 0.000 0.466 247 E N 0.023 120.264 120.200 0.070 0.000 2.107 247 E HA -0.063 4.279 4.350 -0.014 0.000 0.191 247 E C 2.051 178.662 176.600 0.019 0.000 0.982 247 E CA 0.583 57.023 56.400 0.068 0.000 0.809 247 E CB -0.053 29.731 29.700 0.140 0.000 0.756 247 E HN 0.261 nan 8.360 nan 0.000 0.459 248 I N 1.249 121.823 120.570 0.007 0.000 2.202 248 I HA -0.254 3.907 4.170 -0.014 0.000 0.242 248 I C 2.587 178.695 176.117 -0.014 0.000 1.091 248 I CA 0.904 62.184 61.300 -0.033 0.000 1.368 248 I CB -0.328 37.663 38.000 -0.016 0.000 1.058 248 I HN 0.076 nan 8.210 nan 0.000 0.410 249 A N 0.449 123.281 122.820 0.019 0.000 1.877 249 A HA -0.281 4.030 4.320 -0.014 0.000 0.216 249 A C 2.280 179.889 177.584 0.041 0.000 1.186 249 A CA 2.036 54.086 52.037 0.023 0.000 0.620 249 A CB -0.612 18.418 19.000 0.049 0.000 0.822 249 A HN 0.390 nan 8.150 nan 0.000 0.443 250 M N 0.269 119.896 119.600 0.045 0.000 2.117 250 M HA -0.011 4.461 4.480 -0.014 0.000 0.262 250 M C 2.108 178.438 176.300 0.050 0.000 1.065 250 M CA 1.760 57.092 55.300 0.053 0.000 1.114 250 M CB -0.675 31.955 32.600 0.050 0.000 1.361 250 M HN 0.363 nan 8.290 nan 0.000 0.408 251 A N -1.414 121.422 122.820 0.027 0.000 1.930 251 A HA -0.108 4.204 4.320 -0.014 0.000 0.217 251 A C 2.180 179.788 177.584 0.040 0.000 1.175 251 A CA 2.130 54.179 52.037 0.020 0.000 0.627 251 A CB -1.265 17.718 19.000 -0.028 0.000 0.815 251 A HN 0.560 nan 8.150 nan 0.000 0.443 252 T N -0.407 114.168 114.554 0.035 0.000 2.701 252 T HA -0.097 4.245 4.350 -0.014 0.000 0.263 252 T C 1.886 176.666 174.700 0.133 0.000 1.040 252 T CA 1.600 63.738 62.100 0.065 0.000 1.147 252 T CB -0.423 68.436 68.868 -0.014 0.000 0.865 252 T HN 0.131 nan 8.240 nan 0.000 0.426 253 V N 1.670 121.670 119.914 0.143 0.000 2.490 253 V HA -0.177 3.934 4.120 -0.014 0.000 0.250 253 V C 2.748 178.958 176.094 0.194 0.000 1.061 253 V CA 1.883 64.310 62.300 0.210 0.000 1.064 253 V CB -1.101 30.834 31.823 0.187 0.000 0.670 253 V HN 0.546 nan 8.190 nan 0.000 0.461 254 T N 0.347 114.979 114.554 0.129 0.000 2.737 254 T HA -0.122 4.219 4.350 -0.014 0.000 0.265 254 T C 2.115 176.880 174.700 0.108 0.000 1.038 254 T CA 1.570 63.735 62.100 0.109 0.000 1.144 254 T CB -0.411 68.504 68.868 0.078 0.000 0.866 254 T HN 0.568 nan 8.240 nan 0.000 0.434 255 A N 1.352 124.227 122.820 0.093 0.000 1.883 255 A HA -0.045 4.267 4.320 -0.014 0.000 0.217 255 A C 2.312 179.941 177.584 0.075 0.000 1.186 255 A CA 1.362 53.442 52.037 0.071 0.000 0.624 255 A CB -0.933 18.104 19.000 0.062 0.000 0.822 255 A HN 0.478 nan 8.150 nan 0.000 0.444 256 L N -1.356 119.924 121.223 0.094 0.000 2.017 256 L HA -0.188 4.143 4.340 -0.014 0.000 0.208 256 L C 2.840 179.843 176.870 0.222 0.000 1.073 256 L CA 1.619 56.476 54.840 0.028 0.000 0.745 256 L CB -0.509 41.483 42.059 -0.113 0.000 0.894 256 L HN 0.332 nan 8.230 nan 0.000 0.432 257 R N -0.103 120.616 120.500 0.366 0.000 2.152 257 R HA -0.126 4.205 4.340 -0.014 0.000 0.232 257 R C 2.209 178.614 176.300 0.175 0.000 1.117 257 R CA 1.114 57.414 56.100 0.333 0.000 0.981 257 R CB -0.173 30.244 30.300 0.193 0.000 0.870 257 R HN 0.340 nan 8.270 nan 0.000 0.451 258 R N -0.660 119.910 120.500 0.118 0.000 2.297 258 R HA 0.009 4.340 4.340 -0.014 0.000 0.197 258 R C 1.318 177.644 176.300 0.043 0.000 0.943 258 R CA 1.403 57.542 56.100 0.065 0.000 1.038 258 R CB 0.452 30.780 30.300 0.047 0.000 0.957 258 R HN 0.334 nan 8.270 nan 0.000 0.484 259 T N -4.938 109.640 114.554 0.041 0.000 3.098 259 T HA 0.157 4.498 4.350 -0.014 0.000 0.256 259 T C 0.431 175.058 174.700 -0.122 0.000 0.921 259 T CA -0.308 61.793 62.100 0.001 0.000 0.916 259 T CB 0.294 69.181 68.868 0.031 0.000 1.246 259 T HN -0.178 nan 8.240 nan 0.000 0.511 260 V N 4.484 124.304 119.914 -0.155 0.000 2.389 260 V HA 0.408 4.519 4.120 -0.014 0.000 0.264 260 V C -2.507 173.532 176.094 -0.092 0.000 1.049 260 V CA -1.942 60.100 62.300 -0.429 0.000 0.932 260 V CB 0.636 32.103 31.823 -0.594 0.000 1.011 260 V HN 0.247 nan 8.190 nan 0.000 0.475 261 P HA 0.152 nan 4.420 nan 0.000 0.268 261 P C -2.028 175.358 177.300 0.144 0.000 1.205 261 P CA -1.111 61.954 63.100 -0.059 0.000 0.771 261 P CB 0.213 31.833 31.700 -0.133 0.000 0.858 262 P HA -0.213 nan 4.420 nan 0.000 0.218 262 P C 1.124 178.469 177.300 0.075 0.000 1.146 262 P CA 1.609 64.714 63.100 0.009 0.000 0.813 262 P CB -0.271 31.364 31.700 -0.109 0.000 0.778 263 A N -0.743 122.100 122.820 0.038 0.000 2.019 263 A HA -0.074 4.237 4.320 -0.014 0.000 0.219 263 A C 1.089 178.669 177.584 -0.008 0.000 1.164 263 A CA 0.715 52.752 52.037 0.002 0.000 0.644 263 A CB -1.319 17.665 19.000 -0.026 0.000 0.805 263 A HN 0.045 nan 8.150 nan 0.000 0.449 264 V N 1.275 121.211 119.914 0.035 0.000 2.540 264 V HA -0.022 4.089 4.120 -0.014 0.000 0.297 264 V C 1.680 177.778 176.094 0.006 0.000 1.024 264 V CA 0.932 63.222 62.300 -0.017 0.000 1.105 264 V CB 0.544 32.304 31.823 -0.104 0.000 0.938 264 V HN 0.563 nan 8.190 nan 0.000 0.482 265 T N 3.713 118.197 114.554 -0.118 0.000 2.746 265 T HA 0.094 4.435 4.350 -0.014 0.000 0.267 265 T C 0.743 175.338 174.700 -0.174 0.000 1.039 265 T CA 1.450 63.413 62.100 -0.228 0.000 1.142 265 T CB -0.018 68.595 68.868 -0.426 0.000 0.866 265 T HN 0.967 nan 8.240 nan 0.000 0.444 266 G N -0.500 108.197 108.800 -0.172 0.000 2.673 266 G HA2 0.514 4.466 3.960 -0.014 0.000 0.292 266 G HA3 0.514 4.466 3.960 -0.014 0.000 0.292 266 G C -2.010 172.732 174.900 -0.263 0.000 1.450 266 G CA -0.635 44.362 45.100 -0.172 0.000 0.837 266 G HN 0.081 nan 8.290 nan 0.000 0.505 267 V N 1.241 120.961 119.914 -0.324 0.000 2.378 267 V HA 0.627 4.738 4.120 -0.014 0.000 0.288 267 V C 0.156 175.942 176.094 -0.512 0.000 1.016 267 V CA -0.455 61.539 62.300 -0.510 0.000 0.840 267 V CB 1.469 32.846 31.823 -0.744 0.000 0.994 267 V HN 1.051 nan 8.190 nan 0.000 0.431 268 T N 1.934 116.230 114.554 -0.429 0.000 2.947 268 T HA 0.588 4.929 4.350 -0.014 0.000 0.337 268 T C -0.483 174.110 174.700 -0.179 0.000 1.139 268 T CA -0.406 61.521 62.100 -0.290 0.000 0.992 268 T CB -0.189 68.544 68.868 -0.225 0.000 1.043 268 T HN 0.128 nan 8.240 nan 0.000 0.498 269 F N 3.348 123.330 119.950 0.053 0.000 2.563 269 F HA 0.359 4.875 4.527 -0.019 0.000 0.363 269 F C 0.819 176.805 175.800 0.310 0.000 1.123 269 F CA -1.231 56.867 58.000 0.163 0.000 1.307 269 F CB 0.269 39.399 39.000 0.217 0.000 1.115 269 F HN 0.557 nan 8.300 nan 0.000 0.592 270 L N 0.465 121.956 121.223 0.448 0.000 2.375 270 L HA 0.487 4.818 4.340 -0.014 0.000 0.271 270 L C 0.923 177.964 176.870 0.285 0.000 1.107 270 L CA -0.234 54.819 54.840 0.355 0.000 0.806 270 L CB 0.881 43.063 42.059 0.205 0.000 1.146 270 L HN 0.608 nan 8.230 nan 0.000 0.447 271 S N 0.227 115.963 115.700 0.060 0.000 2.461 271 S HA 0.110 4.572 4.470 -0.014 0.000 0.228 271 S C 1.496 176.053 174.600 -0.072 0.000 1.005 271 S CA 0.177 58.214 58.200 -0.272 0.000 0.942 271 S CB -1.002 61.822 63.200 -0.627 0.000 0.776 271 S HN 1.663 nan 8.310 nan 0.000 0.514 272 G N 1.262 110.071 108.800 0.015 0.000 2.361 272 G HA2 0.035 3.986 3.960 -0.014 0.000 0.294 272 G HA3 0.035 3.986 3.960 -0.014 0.000 0.294 272 G C 1.049 175.994 174.900 0.075 0.000 1.004 272 G CA 0.576 45.708 45.100 0.053 0.000 0.870 272 G HN 1.838 nan 8.290 nan 0.000 0.510 273 G N -2.242 106.579 108.800 0.035 0.000 2.194 273 G HA2 -0.224 3.727 3.960 -0.014 0.000 0.236 273 G HA3 -0.224 3.727 3.960 -0.014 0.000 0.236 273 G C 0.404 175.370 174.900 0.110 0.000 0.987 273 G CA 0.754 45.908 45.100 0.090 0.000 0.635 273 G HN 1.075 nan 8.290 nan 0.000 0.520 274 Q N 1.156 120.981 119.800 0.042 0.000 2.454 274 Q HA 0.495 4.826 4.340 -0.014 0.000 0.247 274 Q C 1.186 177.180 176.000 -0.010 0.000 1.028 274 Q CA 0.386 56.203 55.803 0.023 0.000 0.910 274 Q CB 0.803 29.523 28.738 -0.030 0.000 1.276 274 Q HN 0.707 nan 8.270 nan 0.000 0.489 275 S N 0.387 116.095 115.700 0.013 0.000 2.608 275 S HA 0.009 4.471 4.470 -0.014 0.000 0.261 275 S C 0.704 175.284 174.600 -0.032 0.000 1.314 275 S CA -0.440 57.764 58.200 0.007 0.000 0.992 275 S CB 0.771 63.989 63.200 0.030 0.000 0.935 275 S HN 0.664 nan 8.310 nan 0.000 0.564 276 E N 0.531 120.719 120.200 -0.021 0.000 2.085 276 E HA -0.174 4.167 4.350 -0.014 0.000 0.194 276 E C 1.967 178.547 176.600 -0.033 0.000 0.994 276 E CA 1.306 57.684 56.400 -0.037 0.000 0.801 276 E CB -0.109 29.589 29.700 -0.004 0.000 0.743 276 E HN 0.636 nan 8.360 nan 0.000 0.453 277 E N 0.807 121.011 120.200 0.007 0.000 2.047 277 E HA -0.207 4.134 4.350 -0.014 0.000 0.191 277 E C 2.020 178.638 176.600 0.029 0.000 0.987 277 E CA 0.898 57.322 56.400 0.041 0.000 0.799 277 E CB -0.124 29.614 29.700 0.063 0.000 0.752 277 E HN 0.305 nan 8.360 nan 0.000 0.449 278 E N 0.404 120.620 120.200 0.027 0.000 2.058 278 E HA -0.196 4.146 4.350 -0.014 0.000 0.194 278 E C 1.961 178.567 176.600 0.009 0.000 0.997 278 E CA 1.271 57.699 56.400 0.046 0.000 0.801 278 E CB -0.068 29.675 29.700 0.072 0.000 0.746 278 E HN 0.187 nan 8.360 nan 0.000 0.450 279 A N 0.234 123.025 122.820 -0.049 0.000 1.902 279 A HA -0.176 4.136 4.320 -0.014 0.000 0.217 279 A C 2.371 179.983 177.584 0.046 0.000 1.181 279 A CA 1.886 53.868 52.037 -0.093 0.000 0.623 279 A CB -0.561 18.185 19.000 -0.425 0.000 0.818 279 A HN 0.285 nan 8.150 nan 0.000 0.443 280 S N -0.271 115.427 115.700 -0.003 0.000 2.355 280 S HA -0.065 4.397 4.470 -0.014 0.000 0.222 280 S C 1.819 176.415 174.600 -0.006 0.000 1.031 280 S CA 1.351 59.497 58.200 -0.090 0.000 0.993 280 S CB -0.463 62.514 63.200 -0.372 0.000 0.859 280 S HN 0.542 nan 8.310 nan 0.000 0.453 281 I N 2.186 122.778 120.570 0.036 0.000 2.226 281 I HA -0.213 3.949 4.170 -0.014 0.000 0.245 281 I C 2.111 178.181 176.117 -0.078 0.000 1.100 281 I CA 0.930 62.210 61.300 -0.033 0.000 1.374 281 I CB -0.447 37.370 38.000 -0.304 0.000 1.057 281 I HN 0.240 nan 8.210 nan 0.000 0.413 282 N N 0.744 119.428 118.700 -0.026 0.000 2.142 282 N HA -0.149 4.583 4.740 -0.014 0.000 0.186 282 N C 1.820 177.329 175.510 -0.001 0.000 1.023 282 N CA 1.070 54.136 53.050 0.027 0.000 0.852 282 N CB -0.412 38.101 38.487 0.042 0.000 0.998 282 N HN 0.210 nan 8.380 nan 0.000 0.424 283 L N 1.825 123.064 121.223 0.027 0.000 2.131 283 L HA -0.052 4.279 4.340 -0.014 0.000 0.210 283 L C 1.753 178.665 176.870 0.070 0.000 1.092 283 L CA 1.586 56.457 54.840 0.052 0.000 0.759 283 L CB -0.875 41.266 42.059 0.137 0.000 0.903 283 L HN 0.207 nan 8.230 nan 0.000 0.435 284 N N -0.225 118.518 118.700 0.072 0.000 2.106 284 N HA -0.175 4.557 4.740 -0.014 0.000 0.188 284 N C 1.792 177.346 175.510 0.074 0.000 1.029 284 N CA 1.355 54.463 53.050 0.095 0.000 0.848 284 N CB 0.054 38.633 38.487 0.154 0.000 1.007 284 N HN 0.481 nan 8.380 nan 0.000 0.423 285 A N 1.416 124.269 122.820 0.055 0.000 1.933 285 A HA -0.076 4.236 4.320 -0.014 0.000 0.218 285 A C 2.316 179.938 177.584 0.062 0.000 1.175 285 A CA 0.808 52.881 52.037 0.060 0.000 0.628 285 A CB -0.579 18.470 19.000 0.082 0.000 0.814 285 A HN 0.368 nan 8.150 nan 0.000 0.444 286 I N -0.051 120.549 120.570 0.050 0.000 2.179 286 I HA -0.257 3.905 4.170 -0.014 0.000 0.242 286 I C 2.064 178.247 176.117 0.110 0.000 1.088 286 I CA 1.223 62.562 61.300 0.063 0.000 1.357 286 I CB -0.363 37.644 38.000 0.012 0.000 1.051 286 I HN 0.367 nan 8.210 nan 0.000 0.409 287 N N 0.799 119.567 118.700 0.113 0.000 2.459 287 N HA -0.118 4.613 4.740 -0.014 0.000 0.181 287 N C 1.343 176.904 175.510 0.085 0.000 1.046 287 N CA 0.918 54.036 53.050 0.115 0.000 0.904 287 N CB 0.071 38.626 38.487 0.113 0.000 0.964 287 N HN 0.443 nan 8.380 nan 0.000 0.444 288 K N 0.066 120.511 120.400 0.074 0.000 2.374 288 K HA 0.103 4.415 4.320 -0.014 0.000 0.196 288 K C 0.467 177.100 176.600 0.055 0.000 1.023 288 K CA -0.253 56.069 56.287 0.058 0.000 1.103 288 K CB 0.410 32.941 32.500 0.051 0.000 0.848 288 K HN 0.023 nan 8.250 nan 0.000 0.528 289 C N 4.258 123.597 119.300 0.066 0.000 2.590 289 C HA 0.061 4.513 4.460 -0.014 0.000 0.411 289 C C -1.497 173.523 174.990 0.051 0.000 1.420 289 C CA -1.554 57.502 59.018 0.063 0.000 1.643 289 C CB 0.027 27.814 27.740 0.079 0.000 2.528 289 C HN 0.318 nan 8.230 nan 0.000 0.606 290 P HA 0.162 nan 4.420 nan 0.000 0.249 290 P C -0.699 176.614 177.300 0.022 0.000 1.686 290 P CA 0.718 63.835 63.100 0.028 0.000 0.873 290 P CB -0.417 31.298 31.700 0.025 0.000 1.828 291 L N 0.128 121.366 121.223 0.025 0.000 2.388 291 L HA 0.398 4.729 4.340 -0.014 0.000 0.264 291 L C 0.070 176.933 176.870 -0.013 0.000 0.998 291 L CA -1.634 53.214 54.840 0.014 0.000 0.817 291 L CB 2.259 44.340 42.059 0.037 0.000 1.338 291 L HN -0.125 nan 8.230 nan 0.000 0.414 292 L N 2.694 123.887 121.223 -0.049 0.000 2.462 292 L HA 0.119 4.450 4.340 -0.014 0.000 0.272 292 L C -0.476 176.276 176.870 -0.197 0.000 1.166 292 L CA 0.617 55.391 54.840 -0.110 0.000 0.880 292 L CB -0.071 41.914 42.059 -0.123 0.000 1.142 292 L HN 0.451 nan 8.230 nan 0.000 0.473 293 K N 7.169 127.424 120.400 -0.241 0.000 2.575 293 K HA 0.348 4.659 4.320 -0.014 0.000 0.236 293 K C -1.850 174.411 176.600 -0.566 0.000 0.976 293 K CA -1.151 54.883 56.287 -0.421 0.000 0.985 293 K CB 1.166 33.655 32.500 -0.020 0.000 1.198 293 K HN 0.450 nan 8.250 nan 0.000 0.464 294 P HA -0.068 nan 4.420 nan 0.000 0.247 294 P C -0.952 175.983 177.300 -0.608 0.000 1.225 294 P CA 0.253 62.882 63.100 -0.785 0.000 0.768 294 P CB 0.123 31.335 31.700 -0.812 0.000 1.020 295 W N -0.930 120.338 121.300 -0.054 0.000 3.033 295 W HA 0.657 5.310 4.660 -0.011 0.000 0.336 295 W C -0.681 175.795 176.519 -0.072 0.000 1.173 295 W CA -1.756 55.539 57.345 -0.082 0.000 1.185 295 W CB 0.971 30.363 29.460 -0.113 0.000 1.425 295 W HN -0.218 nan 8.180 nan 0.000 0.536 296 A N 2.452 125.378 122.820 0.176 0.000 2.511 296 A HA 0.457 4.769 4.320 -0.014 0.000 0.242 296 A C -0.595 177.042 177.584 0.087 0.000 1.069 296 A CA 0.149 52.235 52.037 0.081 0.000 0.763 296 A CB 0.210 19.196 19.000 -0.024 0.000 1.001 296 A HN 0.639 nan 8.150 nan 0.000 0.498 297 L N 3.248 124.542 121.223 0.118 0.000 2.366 297 L HA 0.447 4.778 4.340 -0.014 0.000 0.266 297 L C 0.473 177.438 176.870 0.158 0.000 1.010 297 L CA -0.140 54.795 54.840 0.159 0.000 0.879 297 L CB 1.374 43.626 42.059 0.322 0.000 1.228 297 L HN 0.941 nan 8.230 nan 0.000 0.439 298 T N 1.651 116.240 114.554 0.058 0.000 2.551 298 T HA 0.668 5.009 4.350 -0.014 0.000 0.249 298 T C -1.233 173.509 174.700 0.070 0.000 0.851 298 T CA -0.333 61.798 62.100 0.051 0.000 1.149 298 T CB 1.082 69.842 68.868 -0.180 0.000 1.456 298 T HN 0.199 nan 8.240 nan 0.000 0.514 299 F N 0.038 119.855 119.950 -0.222 0.000 2.579 299 F HA 0.850 5.366 4.527 -0.019 0.000 0.324 299 F C -0.030 175.594 175.800 -0.293 0.000 1.058 299 F CA -1.176 56.550 58.000 -0.457 0.000 0.944 299 F CB 1.810 40.081 39.000 -1.215 0.000 1.245 299 F HN 0.363 nan 8.300 nan 0.000 0.477 300 S N 1.879 117.570 115.700 -0.014 0.000 2.440 300 S HA 0.392 4.853 4.470 -0.014 0.000 0.142 300 S C -1.825 173.007 174.600 0.387 0.000 1.578 300 S CA -0.406 57.854 58.200 0.100 0.000 1.260 300 S CB -0.631 62.608 63.200 0.065 0.000 1.407 300 S HN 0.504 nan 8.310 nan 0.000 0.392 301 Y N 0.960 121.447 120.300 0.312 0.000 2.308 301 Y HA 0.614 5.158 4.550 -0.010 0.000 0.329 301 Y C 1.294 177.291 175.900 0.161 0.000 1.111 301 Y CA -0.582 57.649 58.100 0.218 0.000 1.179 301 Y CB 1.249 39.821 38.460 0.186 0.000 1.201 301 Y HN 0.481 nan 8.280 nan 0.000 0.483 302 G N 2.615 111.569 108.800 0.258 0.000 2.687 302 G HA2 0.013 3.964 3.960 -0.014 0.000 0.222 302 G HA3 0.013 3.964 3.960 -0.014 0.000 0.222 302 G C 1.432 176.406 174.900 0.123 0.000 1.445 302 G CA -0.157 45.037 45.100 0.156 0.000 0.836 302 G HN 0.529 nan 8.290 nan 0.000 0.598 303 R N 0.710 121.251 120.500 0.069 0.000 2.081 303 R HA 0.027 4.358 4.340 -0.014 0.000 0.235 303 R C 2.760 179.078 176.300 0.031 0.000 1.131 303 R CA 1.278 57.402 56.100 0.039 0.000 0.960 303 R CB -0.386 29.914 30.300 0.001 0.000 0.856 303 R HN 0.330 nan 8.270 nan 0.000 0.436 304 A N 0.385 123.186 122.820 -0.032 0.000 2.225 304 A HA -0.052 4.260 4.320 -0.014 0.000 0.215 304 A C 1.788 179.410 177.584 0.064 0.000 1.164 304 A CA 0.999 52.985 52.037 -0.084 0.000 0.710 304 A CB -0.175 18.552 19.000 -0.454 0.000 0.780 304 A HN 0.225 nan 8.150 nan 0.000 0.473 305 L N -2.325 118.992 121.223 0.157 0.000 2.701 305 L HA 0.100 4.431 4.340 -0.014 0.000 0.238 305 L C 1.946 178.955 176.870 0.231 0.000 1.106 305 L CA 0.316 55.286 54.840 0.217 0.000 0.898 305 L CB 0.187 42.435 42.059 0.315 0.000 1.188 305 L HN 0.394 nan 8.230 nan 0.000 0.508 306 Q N -0.757 119.144 119.800 0.169 0.000 2.246 306 Q HA 0.231 4.562 4.340 -0.014 0.000 0.222 306 Q C 2.079 178.175 176.000 0.160 0.000 0.851 306 Q CA 0.462 56.373 55.803 0.179 0.000 0.945 306 Q CB 0.733 29.589 28.738 0.197 0.000 1.122 306 Q HN 0.383 nan 8.270 nan 0.000 0.508 307 A N 1.260 124.147 122.820 0.111 0.000 1.852 307 A HA -0.258 4.054 4.320 -0.014 0.000 0.217 307 A C 2.210 179.854 177.584 0.099 0.000 1.215 307 A CA 2.239 54.327 52.037 0.085 0.000 0.641 307 A CB -0.852 18.182 19.000 0.057 0.000 0.838 307 A HN 0.264 nan 8.150 nan 0.000 0.450 308 S N -0.275 115.485 115.700 0.100 0.000 2.399 308 S HA -0.015 4.447 4.470 -0.014 0.000 0.231 308 S C 2.243 176.927 174.600 0.141 0.000 1.022 308 S CA 1.199 59.461 58.200 0.103 0.000 0.983 308 S CB -0.543 62.710 63.200 0.088 0.000 0.803 308 S HN 0.826 nan 8.310 nan 0.000 0.480 309 A N 1.736 124.662 122.820 0.178 0.000 1.845 309 A HA -0.040 4.272 4.320 -0.014 0.000 0.215 309 A C 2.125 179.882 177.584 0.289 0.000 1.195 309 A CA 1.282 53.454 52.037 0.226 0.000 0.616 309 A CB -0.936 18.201 19.000 0.229 0.000 0.832 309 A HN 0.429 nan 8.150 nan 0.000 0.443 310 L N -0.519 120.869 121.223 0.276 0.000 2.043 310 L HA -0.274 4.058 4.340 -0.014 0.000 0.212 310 L C 2.710 179.700 176.870 0.200 0.000 1.075 310 L CA 2.201 57.185 54.840 0.240 0.000 0.752 310 L CB -0.365 41.739 42.059 0.075 0.000 0.891 310 L HN 0.518 nan 8.230 nan 0.000 0.432 311 K N -0.072 120.409 120.400 0.135 0.000 2.057 311 K HA -0.170 4.142 4.320 -0.014 0.000 0.206 311 K C 2.059 178.724 176.600 0.109 0.000 1.050 311 K CA 1.269 57.608 56.287 0.086 0.000 0.935 311 K CB -0.072 32.467 32.500 0.066 0.000 0.715 311 K HN 0.291 nan 8.250 nan 0.000 0.439 312 A N 0.273 123.189 122.820 0.159 0.000 2.015 312 A HA -0.146 4.165 4.320 -0.014 0.000 0.219 312 A C 1.782 179.512 177.584 0.243 0.000 1.163 312 A CA 1.058 53.195 52.037 0.167 0.000 0.646 312 A CB -0.731 18.367 19.000 0.165 0.000 0.806 312 A HN 0.706 nan 8.150 nan 0.000 0.448 313 W N 0.215 121.568 121.300 0.089 0.000 2.452 313 W HA 0.196 4.828 4.660 -0.047 0.000 0.313 313 W C 1.578 178.140 176.519 0.073 0.000 1.176 313 W CA 1.647 59.061 57.345 0.114 0.000 1.350 313 W CB -0.684 28.878 29.460 0.169 0.000 1.148 313 W HN 0.671 nan 8.180 nan 0.000 0.498 314 G N 0.042 108.740 108.800 -0.170 0.000 2.233 314 G HA2 -0.116 3.835 3.960 -0.014 0.000 0.270 314 G HA3 -0.116 3.835 3.960 -0.014 0.000 0.270 314 G C 1.330 175.772 174.900 -0.762 0.000 1.011 314 G CA 1.245 46.117 45.100 -0.379 0.000 0.762 314 G HN 1.585 nan 8.290 nan 0.000 0.511 315 G N -1.549 106.187 108.800 -1.773 0.000 2.184 315 G HA2 -0.297 3.654 3.960 -0.014 0.000 0.264 315 G HA3 -0.297 3.654 3.960 -0.014 0.000 0.264 315 G C 0.462 174.900 174.900 -0.769 0.000 0.975 315 G CA 1.106 45.189 45.100 -1.694 0.000 0.642 315 G HN 1.045 nan 8.290 nan 0.000 0.536 316 K N 0.848 120.944 120.400 -0.507 0.000 2.248 316 K HA 0.387 4.698 4.320 -0.014 0.000 0.281 316 K C 1.273 177.975 176.600 0.170 0.000 1.054 316 K CA -0.424 55.796 56.287 -0.111 0.000 0.903 316 K CB 1.399 33.861 32.500 -0.063 0.000 1.077 316 K HN 0.326 nan 8.250 nan 0.000 0.474 317 K N 1.661 122.129 120.400 0.112 0.000 2.152 317 K HA -0.190 4.121 4.320 -0.014 0.000 0.206 317 K C 1.465 178.222 176.600 0.262 0.000 1.048 317 K CA 1.455 57.855 56.287 0.188 0.000 0.933 317 K CB 0.248 32.725 32.500 -0.038 0.000 0.721 317 K HN 0.592 nan 8.250 nan 0.000 0.447 318 E N 0.868 121.164 120.200 0.160 0.000 2.338 318 E HA -0.164 4.178 4.350 -0.014 0.000 0.197 318 E C 0.592 177.292 176.600 0.166 0.000 1.007 318 E CA 0.907 57.389 56.400 0.138 0.000 0.849 318 E CB -0.183 29.567 29.700 0.082 0.000 0.774 318 E HN 0.273 nan 8.360 nan 0.000 0.506 319 N N 0.906 119.744 118.700 0.229 0.000 2.276 319 N HA 0.034 4.766 4.740 -0.014 0.000 0.212 319 N C 1.461 177.146 175.510 0.291 0.000 1.127 319 N CA -0.073 53.120 53.050 0.238 0.000 0.834 319 N CB 0.285 38.914 38.487 0.237 0.000 1.014 319 N HN 0.140 nan 8.380 nan 0.000 0.491 320 L N 1.660 123.061 121.223 0.297 0.000 1.963 320 L HA -0.225 4.106 4.340 -0.014 0.000 0.220 320 L C 1.860 178.803 176.870 0.122 0.000 1.076 320 L CA 2.048 57.017 54.840 0.215 0.000 0.772 320 L CB -0.428 41.749 42.059 0.198 0.000 0.892 320 L HN -0.162 nan 8.230 nan 0.000 0.435 321 K N 0.124 120.589 120.400 0.108 0.000 2.044 321 K HA -0.113 4.198 4.320 -0.014 0.000 0.210 321 K C 2.132 178.784 176.600 0.088 0.000 1.049 321 K CA 1.766 58.101 56.287 0.080 0.000 0.927 321 K CB -1.093 31.450 32.500 0.072 0.000 0.713 321 K HN 0.551 nan 8.250 nan 0.000 0.443 322 A N 0.769 123.654 122.820 0.108 0.000 1.883 322 A HA -0.150 4.161 4.320 -0.014 0.000 0.217 322 A C 2.375 180.033 177.584 0.124 0.000 1.186 322 A CA 2.278 54.380 52.037 0.108 0.000 0.624 322 A CB -1.087 17.982 19.000 0.116 0.000 0.822 322 A HN 0.314 nan 8.150 nan 0.000 0.444 323 A N -0.741 122.175 122.820 0.160 0.000 1.858 323 A HA -0.234 4.078 4.320 -0.014 0.000 0.216 323 A C 2.133 179.795 177.584 0.130 0.000 1.190 323 A CA 1.724 53.866 52.037 0.175 0.000 0.617 323 A CB -0.733 18.405 19.000 0.231 0.000 0.827 323 A HN 0.653 nan 8.150 nan 0.000 0.443 324 Q N -1.109 118.741 119.800 0.085 0.000 2.096 324 Q HA -0.258 4.073 4.340 -0.014 0.000 0.204 324 Q C 2.079 178.154 176.000 0.124 0.000 0.982 324 Q CA 1.669 57.528 55.803 0.093 0.000 0.850 324 Q CB -0.205 28.558 28.738 0.042 0.000 0.901 324 Q HN 0.733 nan 8.270 nan 0.000 0.422 325 E N 0.996 121.249 120.200 0.088 0.000 2.118 325 E HA -0.204 4.137 4.350 -0.014 0.000 0.195 325 E C 1.692 178.328 176.600 0.061 0.000 0.992 325 E CA 1.192 57.629 56.400 0.062 0.000 0.804 325 E CB 0.074 29.807 29.700 0.055 0.000 0.741 325 E HN 0.230 nan 8.360 nan 0.000 0.458 326 E N -0.591 119.666 120.200 0.095 0.000 2.072 326 E HA -0.175 4.167 4.350 -0.014 0.000 0.191 326 E C 1.941 178.604 176.600 0.105 0.000 0.985 326 E CA 1.019 57.475 56.400 0.094 0.000 0.801 326 E CB -0.630 29.140 29.700 0.118 0.000 0.750 326 E HN 0.451 nan 8.360 nan 0.000 0.452 327 Y N 1.763 122.071 120.300 0.014 0.000 2.145 327 Y HA -0.203 4.339 4.550 -0.013 0.000 0.286 327 Y C 2.238 178.129 175.900 -0.016 0.000 1.145 327 Y CA 1.110 59.208 58.100 -0.005 0.000 1.148 327 Y CB -0.570 37.870 38.460 -0.032 0.000 0.981 327 Y HN -0.204 nan 8.280 nan 0.000 0.507 328 V N 1.268 121.031 119.914 -0.252 0.000 2.380 328 V HA -0.359 3.752 4.120 -0.014 0.000 0.251 328 V C 2.329 178.281 176.094 -0.236 0.000 1.063 328 V CA 2.428 64.531 62.300 -0.329 0.000 1.055 328 V CB -0.684 31.065 31.823 -0.123 0.000 0.657 328 V HN 0.383 nan 8.190 nan 0.000 0.455 329 K N -0.423 119.902 120.400 -0.124 0.000 2.057 329 K HA -0.149 4.162 4.320 -0.014 0.000 0.207 329 K C 2.374 178.901 176.600 -0.121 0.000 1.049 329 K CA 1.122 57.361 56.287 -0.080 0.000 0.931 329 K CB -0.211 32.277 32.500 -0.020 0.000 0.714 329 K HN 0.279 nan 8.250 nan 0.000 0.440 330 R N 0.304 120.717 120.500 -0.145 0.000 2.119 330 R HA 0.052 4.384 4.340 -0.014 0.000 0.222 330 R C 2.126 178.251 176.300 -0.291 0.000 1.088 330 R CA 1.079 57.075 56.100 -0.174 0.000 0.984 330 R CB -0.778 29.475 30.300 -0.077 0.000 0.884 330 R HN 0.212 nan 8.270 nan 0.000 0.447 331 A N 1.039 123.643 122.820 -0.361 0.000 1.930 331 A HA -0.041 4.270 4.320 -0.014 0.000 0.217 331 A C 2.295 179.726 177.584 -0.254 0.000 1.175 331 A CA 0.909 52.730 52.037 -0.359 0.000 0.627 331 A CB -0.444 18.262 19.000 -0.490 0.000 0.815 331 A HN 0.172 nan 8.150 nan 0.000 0.443 332 L N -0.834 120.263 121.223 -0.209 0.000 2.056 332 L HA -0.147 4.185 4.340 -0.014 0.000 0.207 332 L C 3.098 179.881 176.870 -0.145 0.000 1.078 332 L CA 0.967 55.731 54.840 -0.126 0.000 0.749 332 L CB -0.570 41.442 42.059 -0.078 0.000 0.901 332 L HN 0.423 nan 8.230 nan 0.000 0.433 333 A N 0.339 123.023 122.820 -0.227 0.000 1.877 333 A HA -0.208 4.104 4.320 -0.014 0.000 0.216 333 A C 2.073 179.307 177.584 -0.584 0.000 1.186 333 A CA 1.875 53.649 52.037 -0.439 0.000 0.620 333 A CB -0.579 18.071 19.000 -0.584 0.000 0.822 333 A HN 0.438 nan 8.150 nan 0.000 0.443 334 N N -0.217 118.149 118.700 -0.556 0.000 2.309 334 N HA -0.103 4.629 4.740 -0.014 0.000 0.182 334 N C 1.976 177.304 175.510 -0.304 0.000 1.018 334 N CA 1.315 53.973 53.050 -0.653 0.000 0.876 334 N CB -0.265 37.406 38.487 -1.360 0.000 0.972 334 N HN 0.495 nan 8.380 nan 0.000 0.434 335 S N 0.878 116.492 115.700 -0.143 0.000 2.382 335 S HA 0.049 4.511 4.470 -0.014 0.000 0.228 335 S C 1.994 176.619 174.600 0.043 0.000 1.027 335 S CA 0.549 58.792 58.200 0.072 0.000 0.991 335 S CB -0.058 63.167 63.200 0.042 0.000 0.823 335 S HN 0.209 nan 8.310 nan 0.000 0.469 336 L N 0.807 122.028 121.223 -0.003 0.000 2.109 336 L HA 0.034 4.366 4.340 -0.014 0.000 0.207 336 L C 2.942 179.860 176.870 0.079 0.000 1.086 336 L CA 1.015 55.891 54.840 0.060 0.000 0.760 336 L CB -0.690 41.448 42.059 0.131 0.000 0.910 336 L HN 0.401 nan 8.230 nan 0.000 0.437 337 A N 0.199 123.022 122.820 0.006 0.000 1.902 337 A HA -0.258 4.054 4.320 -0.014 0.000 0.217 337 A C 2.321 179.955 177.584 0.083 0.000 1.181 337 A CA 1.645 53.704 52.037 0.038 0.000 0.623 337 A CB -1.159 17.778 19.000 -0.104 0.000 0.818 337 A HN 0.699 nan 8.150 nan 0.000 0.443 338 C N -1.371 117.993 119.300 0.106 0.000 2.525 338 C HA 0.214 4.665 4.460 -0.014 0.000 0.279 338 C C 1.615 176.668 174.990 0.104 0.000 1.437 338 C CA 0.565 59.669 59.018 0.144 0.000 1.704 338 C CB -1.748 26.110 27.740 0.196 0.000 1.672 338 C HN 0.619 nan 8.230 nan 0.000 0.582 339 Q N -0.033 119.820 119.800 0.089 0.000 2.164 339 Q HA 0.268 4.599 4.340 -0.014 0.000 0.226 339 Q C 1.459 177.502 176.000 0.072 0.000 0.813 339 Q CA 0.461 56.307 55.803 0.072 0.000 0.978 339 Q CB 0.854 29.629 28.738 0.061 0.000 1.149 339 Q HN 0.727 nan 8.270 nan 0.000 0.489 340 G N 2.325 111.177 108.800 0.086 0.000 2.176 340 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.252 340 G HA3 -0.302 3.650 3.960 -0.014 0.000 0.252 340 G C 0.302 175.247 174.900 0.076 0.000 1.024 340 G CA 0.553 45.702 45.100 0.082 0.000 0.755 340 G HN 0.262 nan 8.290 nan 0.000 0.507 341 K N -0.840 119.615 120.400 0.092 0.000 2.537 341 K HA 0.262 4.574 4.320 -0.014 0.000 0.206 341 K C -0.156 176.516 176.600 0.121 0.000 1.041 341 K CA -0.610 55.725 56.287 0.080 0.000 1.090 341 K CB 0.853 33.391 32.500 0.064 0.000 0.833 341 K HN 0.345 nan 8.250 nan 0.000 0.493 342 Y N 1.228 121.523 120.300 -0.009 0.000 2.320 342 Y HA 0.247 4.790 4.550 -0.011 0.000 0.334 342 Y C -0.645 175.239 175.900 -0.027 0.000 1.055 342 Y CA -0.219 57.868 58.100 -0.021 0.000 1.143 342 Y CB 1.383 39.825 38.460 -0.030 0.000 1.193 342 Y HN -0.142 nan 8.280 nan 0.000 0.477 343 T N 8.763 122.905 114.554 -0.685 0.000 3.008 343 T HA 0.248 4.590 4.350 -0.014 0.000 0.328 343 T C -2.836 171.411 174.700 -0.756 0.000 1.020 343 T CA -1.201 60.546 62.100 -0.588 0.000 1.043 343 T CB 0.828 69.540 68.868 -0.259 0.000 1.010 343 T HN 0.475 nan 8.240 nan 0.000 0.466 344 P HA 0.046 nan 4.420 nan 0.000 0.261 344 P C 0.511 177.675 177.300 -0.226 0.000 1.173 344 P CA 0.179 62.993 63.100 -0.476 0.000 0.760 344 P CB 0.941 32.498 31.700 -0.238 0.000 0.783 345 S N 2.068 117.694 115.700 -0.123 0.000 2.575 345 S HA 0.232 4.693 4.470 -0.014 0.000 0.215 345 S C 1.476 176.054 174.600 -0.037 0.000 0.966 345 S CA 0.614 58.773 58.200 -0.069 0.000 0.911 345 S CB -0.864 62.315 63.200 -0.036 0.000 0.780 345 S HN 0.843 nan 8.310 nan 0.000 0.514 346 G N 1.586 110.370 108.800 -0.027 0.000 2.175 346 G HA2 -0.261 3.690 3.960 -0.014 0.000 0.244 346 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.244 346 G C 0.286 175.190 174.900 0.006 0.000 0.982 346 G CA 0.398 45.493 45.100 -0.009 0.000 0.641 346 G HN 0.718 nan 8.290 nan 0.000 0.527 347 Q N -0.673 119.135 119.800 0.014 0.000 2.182 347 Q HA 0.785 5.116 4.340 -0.014 0.000 0.270 347 Q C 1.796 177.816 176.000 0.032 0.000 0.861 347 Q CA 0.791 56.606 55.803 0.021 0.000 1.098 347 Q CB 0.838 29.587 28.738 0.018 0.000 1.188 347 Q HN 0.744 nan 8.270 nan 0.000 0.464 348 A N 1.413 124.257 122.820 0.040 0.000 1.902 348 A HA 0.365 4.677 4.320 -0.014 0.000 0.217 348 A C 1.284 178.893 177.584 0.042 0.000 1.181 348 A CA 1.331 53.398 52.037 0.050 0.000 0.623 348 A CB -0.681 18.357 19.000 0.063 0.000 0.818 348 A HN 0.882 nan 8.150 nan 0.000 0.443 349 G N -3.859 104.963 108.800 0.036 0.000 2.539 349 G HA2 0.356 4.308 3.960 -0.014 0.000 0.686 349 G HA3 0.356 4.308 3.960 -0.014 0.000 0.686 349 G C 0.565 175.484 174.900 0.033 0.000 1.258 349 G CA 0.067 45.188 45.100 0.034 0.000 0.846 349 G HN 1.303 nan 8.290 nan 0.000 0.647 350 A N 0.251 123.089 122.820 0.030 0.000 1.972 350 A HA 0.336 4.647 4.320 -0.014 0.000 0.219 350 A C 2.849 180.452 177.584 0.032 0.000 1.169 350 A CA 3.033 55.087 52.037 0.028 0.000 0.635 350 A CB -0.676 18.338 19.000 0.024 0.000 0.810 350 A HN 2.453 nan 8.150 nan 0.000 0.446 351 A N -0.276 122.566 122.820 0.036 0.000 1.969 351 A HA 0.246 4.557 4.320 -0.014 0.000 0.218 351 A C 2.311 179.919 177.584 0.040 0.000 1.169 351 A CA 1.645 53.706 52.037 0.039 0.000 0.635 351 A CB -0.723 18.306 19.000 0.047 0.000 0.810 351 A HN 1.039 nan 8.150 nan 0.000 0.445 352 A N -1.243 121.602 122.820 0.040 0.000 2.206 352 A HA 0.148 4.459 4.320 -0.014 0.000 0.211 352 A C 2.105 179.710 177.584 0.035 0.000 1.158 352 A CA 1.556 53.615 52.037 0.037 0.000 0.761 352 A CB -0.379 18.645 19.000 0.040 0.000 0.801 352 A HN 0.486 nan 8.150 nan 0.000 0.473 353 S N -0.745 114.977 115.700 0.036 0.000 2.505 353 S HA 0.120 4.581 4.470 -0.014 0.000 0.216 353 S C 0.407 175.030 174.600 0.037 0.000 1.018 353 S CA -0.348 57.873 58.200 0.036 0.000 0.911 353 S CB -0.077 63.144 63.200 0.034 0.000 0.818 353 S HN 0.628 nan 8.310 nan 0.000 0.497 354 E N 2.192 122.415 120.200 0.038 0.000 2.360 354 E HA 0.149 4.490 4.350 -0.014 0.000 0.269 354 E C -0.351 176.282 176.600 0.055 0.000 1.022 354 E CA -0.158 56.268 56.400 0.043 0.000 0.887 354 E CB 0.940 30.664 29.700 0.040 0.000 0.990 354 E HN 0.206 nan 8.360 nan 0.000 0.426 355 S N 2.857 118.602 115.700 0.075 0.000 2.533 355 S HA 0.036 4.497 4.470 -0.014 0.000 0.282 355 S C 0.592 175.259 174.600 0.113 0.000 1.304 355 S CA -0.384 57.885 58.200 0.114 0.000 1.063 355 S CB 0.179 63.482 63.200 0.172 0.000 0.881 355 S HN 0.458 nan 8.310 nan 0.000 0.493 356 L N 5.286 126.572 121.223 0.106 0.000 2.741 356 L HA 0.359 4.691 4.340 -0.014 0.000 0.237 356 L C 0.305 177.218 176.870 0.072 0.000 1.178 356 L CA -0.379 54.500 54.840 0.066 0.000 0.973 356 L CB -0.316 41.759 42.059 0.027 0.000 1.255 356 L HN 0.627 nan 8.230 nan 0.000 0.498 357 F N 2.144 122.074 119.950 -0.033 0.000 2.484 357 F HA 0.386 4.912 4.527 -0.002 0.000 0.360 357 F C 0.057 175.778 175.800 -0.132 0.000 1.101 357 F CA -0.119 57.815 58.000 -0.110 0.000 1.251 357 F CB 0.504 39.361 39.000 -0.237 0.000 1.132 357 F HN -0.157 nan 8.300 nan 0.000 0.570 358 I N 5.288 125.236 120.570 -1.037 0.000 2.439 358 I HA 0.172 4.334 4.170 -0.014 0.000 0.285 358 I C -0.294 175.177 176.117 -1.077 0.000 1.021 358 I CA -0.748 60.097 61.300 -0.759 0.000 1.091 358 I CB 1.707 39.473 38.000 -0.390 0.000 1.242 358 I HN 0.488 nan 8.210 nan 0.000 0.439 359 S N 5.104 120.399 115.700 -0.675 0.000 2.552 359 S HA 0.044 4.506 4.470 -0.014 0.000 0.289 359 S C 0.077 174.530 174.600 -0.245 0.000 1.304 359 S CA -0.045 57.951 58.200 -0.339 0.000 1.063 359 S CB 0.226 63.410 63.200 -0.027 0.000 0.848 359 S HN 0.650 nan 8.310 nan 0.000 0.499 360 N N 0.000 118.612 118.700 -0.147 0.000 1.763 360 N HA 0.000 4.731 4.740 -0.014 0.000 0.220 360 N CA 0.000 52.993 53.050 -0.096 0.000 0.885 360 N CB 0.000 38.439 38.487 -0.080 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667