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 2ay3_1_A DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF RADPRQGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.304 176.300 0.007 0.000 1.140 5 M CA 0.000 55.303 55.300 0.006 0.000 0.988 5 M CB 0.000 32.604 32.600 0.006 0.000 1.302 6 L N 0.961 122.188 121.223 0.007 0.000 2.349 6 L HA -0.033 4.307 4.340 -0.000 0.000 0.220 6 L C 2.098 178.972 176.870 0.007 0.000 1.130 6 L CA 1.438 56.283 54.840 0.008 0.000 0.791 6 L CB -0.933 41.130 42.059 0.007 0.000 0.918 6 L HN 0.623 nan 8.230 nan 0.000 0.444 7 G N -0.005 108.798 108.800 0.006 0.000 2.471 7 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 7 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 7 G C 1.296 176.199 174.900 0.006 0.000 1.125 7 G CA 0.248 45.351 45.100 0.005 0.000 0.775 7 G HN 0.374 nan 8.290 nan 0.000 0.548 8 N N 0.032 118.736 118.700 0.007 0.000 2.459 8 N HA 0.008 4.748 4.740 -0.000 0.000 0.181 8 N C 0.602 176.118 175.510 0.009 0.000 1.046 8 N CA -0.077 52.977 53.050 0.007 0.000 0.904 8 N CB -0.136 38.355 38.487 0.007 0.000 0.964 8 N HN 0.160 nan 8.380 nan 0.000 0.444 9 L N 2.198 123.428 121.223 0.011 0.000 2.601 9 L HA -0.076 4.264 4.340 -0.000 0.000 0.277 9 L C 0.424 177.302 176.870 0.013 0.000 1.219 9 L CA 0.543 55.391 54.840 0.014 0.000 0.915 9 L CB 0.218 42.285 42.059 0.013 0.000 1.160 9 L HN -0.107 nan 8.230 nan 0.000 0.494 10 K N 6.594 127.004 120.400 0.016 0.000 2.276 10 K HA 0.302 4.622 4.320 -0.000 0.000 0.283 10 K C -2.129 174.479 176.600 0.013 0.000 1.044 10 K CA -1.675 54.620 56.287 0.014 0.000 0.944 10 K CB 0.321 32.831 32.500 0.017 0.000 1.012 10 K HN 0.420 nan 8.250 nan 0.000 0.472 11 P HA -0.013 nan 4.420 nan 0.000 0.263 11 P C -0.614 176.688 177.300 0.004 0.000 1.195 11 P CA 0.040 63.143 63.100 0.005 0.000 0.762 11 P CB 0.599 32.301 31.700 0.003 0.000 0.799 12 Q N 1.632 121.432 119.800 -0.000 0.000 2.257 12 Q HA 0.491 4.831 4.340 -0.000 0.000 0.255 12 Q C 0.207 176.198 176.000 -0.014 0.000 0.920 12 Q CA -0.603 55.196 55.803 -0.006 0.000 0.927 12 Q CB 2.005 30.736 28.738 -0.013 0.000 1.229 12 Q HN 0.549 nan 8.270 nan 0.000 0.433 13 A N 4.510 127.320 122.820 -0.017 0.000 2.483 13 A HA 0.426 4.746 4.320 -0.000 0.000 0.238 13 A C -1.706 175.861 177.584 -0.029 0.000 1.070 13 A CA -0.699 51.326 52.037 -0.020 0.000 0.770 13 A CB -0.600 18.388 19.000 -0.021 0.000 1.008 13 A HN 0.484 nan 8.150 nan 0.000 0.497 14 P HA 0.215 nan 4.420 nan 0.000 0.273 14 P C -0.124 177.154 177.300 -0.037 0.000 1.250 14 P CA -0.253 62.831 63.100 -0.027 0.000 0.793 14 P CB 0.389 32.079 31.700 -0.016 0.000 1.011 15 D N 0.267 120.643 120.400 -0.040 0.000 2.182 15 D HA -0.170 4.469 4.640 -0.000 0.000 0.201 15 D C 1.039 177.310 176.300 -0.048 0.000 0.986 15 D CA 1.066 55.035 54.000 -0.052 0.000 0.847 15 D CB 0.022 40.795 40.800 -0.045 0.000 0.942 15 D HN 0.295 nan 8.370 nan 0.000 0.467 16 K N -1.714 118.668 120.400 -0.029 0.000 3.030 16 K HA -0.204 4.115 4.320 -0.000 0.000 0.384 16 K C 1.472 178.067 176.600 -0.008 0.000 0.560 16 K CA 1.144 57.420 56.287 -0.018 0.000 1.690 16 K CB -1.765 30.717 32.500 -0.030 0.000 1.009 16 K HN 0.247 nan 8.250 nan 0.000 0.444 17 I N 2.975 123.534 120.570 -0.017 0.000 2.151 17 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 17 I C 2.373 178.491 176.117 0.002 0.000 1.080 17 I CA 1.844 63.139 61.300 -0.008 0.000 1.339 17 I CB -0.495 37.497 38.000 -0.013 0.000 1.039 17 I HN 0.235 nan 8.210 nan 0.000 0.409 18 L N 0.596 121.819 121.223 -0.000 0.000 2.131 18 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 18 L C 2.542 179.425 176.870 0.022 0.000 1.092 18 L CA 2.202 57.046 54.840 0.007 0.000 0.759 18 L CB -2.311 39.749 42.059 0.002 0.000 0.903 18 L HN 0.166 nan 8.230 nan 0.000 0.435 19 A N 0.931 123.766 122.820 0.024 0.000 1.930 19 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 19 A C 2.413 180.038 177.584 0.068 0.000 1.175 19 A CA 1.449 53.509 52.037 0.039 0.000 0.627 19 A CB -0.592 18.427 19.000 0.030 0.000 0.815 19 A HN 0.526 nan 8.150 nan 0.000 0.443 20 L N -1.298 119.966 121.223 0.068 0.000 2.093 20 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 20 L C 2.819 179.757 176.870 0.114 0.000 1.085 20 L CA 0.970 55.878 54.840 0.113 0.000 0.755 20 L CB -0.673 41.436 42.059 0.083 0.000 0.904 20 L HN 0.327 nan 8.230 nan 0.000 0.435 21 M N 0.240 119.875 119.600 0.059 0.000 2.099 21 M HA -0.095 4.385 4.480 -0.000 0.000 0.262 21 M C 2.432 178.786 176.300 0.090 0.000 1.067 21 M CA 1.936 57.268 55.300 0.052 0.000 1.124 21 M CB -1.323 31.288 32.600 0.018 0.000 1.353 21 M HN 0.360 nan 8.290 nan 0.000 0.410 22 G N -0.236 108.605 108.800 0.069 0.000 2.442 22 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 22 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 22 G C 1.445 176.387 174.900 0.070 0.000 1.141 22 G CA 1.207 46.342 45.100 0.059 0.000 0.763 22 G HN 0.588 nan 8.290 nan 0.000 0.554 23 E N -0.592 119.675 120.200 0.111 0.000 2.028 23 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 23 E C 2.086 178.748 176.600 0.103 0.000 0.988 23 E CA 0.574 57.064 56.400 0.151 0.000 0.799 23 E CB -0.291 29.561 29.700 0.254 0.000 0.755 23 E HN 0.351 nan 8.360 nan 0.000 0.447 24 F N 1.796 121.650 119.950 -0.161 0.000 2.065 24 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 24 F C 2.313 177.944 175.800 -0.282 0.000 1.112 24 F CA 1.954 59.619 58.000 -0.557 0.000 1.212 24 F CB -0.083 38.555 39.000 -0.604 0.000 0.975 24 F HN -0.082 nan 8.300 nan 0.000 0.476 25 R N 0.096 120.577 120.500 -0.032 0.000 2.096 25 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 25 R C 2.334 178.557 176.300 -0.129 0.000 1.127 25 R CA 1.188 57.242 56.100 -0.077 0.000 0.968 25 R CB -0.856 29.463 30.300 0.032 0.000 0.861 25 R HN 0.394 nan 8.270 nan 0.000 0.440 26 A N 1.160 123.934 122.820 -0.077 0.000 2.119 26 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 26 A C 0.577 178.115 177.584 -0.076 0.000 1.153 26 A CA 0.316 52.322 52.037 -0.053 0.000 0.692 26 A CB -0.194 18.802 19.000 -0.006 0.000 0.799 26 A HN 0.119 nan 8.150 nan 0.000 0.458 27 D N 0.640 120.955 120.400 -0.142 0.000 2.382 27 D HA 0.105 4.745 4.640 -0.000 0.000 0.259 27 D C -1.515 174.697 176.300 -0.147 0.000 1.224 27 D CA -1.660 52.265 54.000 -0.125 0.000 0.894 27 D CB 1.086 41.777 40.800 -0.181 0.000 1.127 27 D HN 0.181 nan 8.370 nan 0.000 0.487 28 P HA 0.011 nan 4.420 nan 0.000 0.245 28 P C -0.061 177.199 177.300 -0.068 0.000 1.212 28 P CA 0.061 63.118 63.100 -0.071 0.000 0.774 28 P CB 0.343 32.018 31.700 -0.042 0.000 0.999 29 R N 0.596 121.051 120.500 -0.075 0.000 2.298 29 R HA 0.154 4.494 4.340 -0.000 0.000 0.310 29 R C 1.120 177.379 176.300 -0.069 0.000 1.068 29 R CA -0.219 55.849 56.100 -0.053 0.000 0.957 29 R CB 0.547 30.835 30.300 -0.021 0.000 1.003 29 R HN -0.038 nan 8.270 nan 0.000 0.454 30 Q N 1.007 120.782 119.800 -0.042 0.000 2.291 30 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 30 Q C 1.581 177.572 176.000 -0.015 0.000 0.970 30 Q CA 1.326 57.108 55.803 -0.034 0.000 0.876 30 Q CB 0.318 29.044 28.738 -0.020 0.000 0.935 30 Q HN 0.867 nan 8.270 nan 0.000 0.455 31 G N 0.776 109.578 108.800 0.003 0.000 3.371 31 G HA2 0.043 4.003 3.960 -0.000 0.000 0.248 31 G HA3 0.043 4.003 3.960 -0.000 0.000 0.248 31 G C -0.378 174.561 174.900 0.064 0.000 1.161 31 G CA -0.523 44.598 45.100 0.034 0.000 0.796 31 G HN 0.280 nan 8.290 nan 0.000 0.539 32 K N 0.461 120.882 120.400 0.034 0.000 2.401 32 K HA 0.449 4.769 4.320 -0.000 0.000 0.278 32 K C -0.598 176.137 176.600 0.223 0.000 1.018 32 K CA -0.074 56.265 56.287 0.087 0.000 0.981 32 K CB 1.180 33.583 32.500 -0.162 0.000 0.933 32 K HN 0.035 nan 8.250 nan 0.000 0.477 33 I N 1.405 122.191 120.570 0.360 0.000 2.603 33 I HA 0.188 4.358 4.170 -0.000 0.000 0.300 33 I C -0.908 175.449 176.117 0.401 0.000 1.017 33 I CA -1.031 60.468 61.300 0.331 0.000 1.098 33 I CB 2.024 40.140 38.000 0.193 0.000 1.279 33 I HN 0.705 nan 8.210 nan 0.000 0.437 34 D N 4.909 125.352 120.400 0.072 0.000 2.462 34 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 34 D C -0.285 175.951 176.300 -0.106 0.000 1.122 34 D CA -0.287 53.560 54.000 -0.256 0.000 0.864 34 D CB 1.492 41.662 40.800 -1.049 0.000 1.098 34 D HN 0.204 nan 8.370 nan 0.000 0.541 35 L N 3.033 124.262 121.223 0.011 0.000 2.693 35 L HA 0.397 4.737 4.340 -0.000 0.000 0.235 35 L C 2.080 178.987 176.870 0.063 0.000 1.127 35 L CA 0.262 55.126 54.840 0.040 0.000 0.914 35 L CB 0.467 42.571 42.059 0.076 0.000 1.193 35 L HN 0.595 nan 8.230 nan 0.000 0.502 36 G N -0.550 108.267 108.800 0.028 0.000 2.880 36 G HA2 0.093 4.053 3.960 -0.000 0.000 0.209 36 G HA3 0.093 4.053 3.960 -0.000 0.000 0.209 36 G C 0.651 175.578 174.900 0.044 0.000 1.157 36 G CA 0.438 45.566 45.100 0.046 0.000 0.779 36 G HN 0.184 nan 8.290 nan 0.000 0.539 37 V N -1.287 118.632 119.914 0.008 0.000 2.814 37 V HA 0.484 4.604 4.120 -0.000 0.000 0.307 37 V C 1.271 177.463 176.094 0.164 0.000 1.089 37 V CA 0.385 62.696 62.300 0.018 0.000 1.212 37 V CB 1.054 32.849 31.823 -0.046 0.000 0.912 37 V HN 0.063 nan 8.190 nan 0.000 0.497 38 G N 2.755 111.655 108.800 0.166 0.000 3.393 38 G HA2 0.468 4.428 3.960 -0.000 0.000 0.255 38 G HA3 0.468 4.428 3.960 -0.000 0.000 0.255 38 G C 0.194 175.283 174.900 0.314 0.000 1.097 38 G CA 0.537 45.849 45.100 0.354 0.000 0.780 38 G HN 1.396 nan 8.290 nan 0.000 0.540 39 V N -3.494 116.488 119.914 0.112 0.000 3.155 39 V HA 0.725 4.844 4.120 -0.000 0.000 0.313 39 V C -0.577 175.563 176.094 0.076 0.000 1.162 39 V CA -2.108 60.217 62.300 0.041 0.000 1.048 39 V CB 1.519 33.149 31.823 -0.322 0.000 1.092 39 V HN 0.093 nan 8.190 nan 0.000 0.447 40 Y N 1.550 121.919 120.300 0.116 0.000 2.359 40 Y HA 0.586 5.136 4.550 -0.000 0.000 0.330 40 Y C 0.166 176.124 175.900 0.097 0.000 1.143 40 Y CA 0.025 58.204 58.100 0.132 0.000 1.318 40 Y CB 0.691 39.319 38.460 0.280 0.000 1.234 40 Y HN 0.739 nan 8.280 nan 0.000 0.522 41 K N 5.504 125.339 120.400 -0.943 0.000 2.427 41 K HA 0.219 4.539 4.320 -0.000 0.000 0.252 41 K C -1.073 174.965 176.600 -0.936 0.000 0.931 41 K CA -1.043 54.849 56.287 -0.658 0.000 0.793 41 K CB 1.589 33.903 32.500 -0.309 0.000 1.211 41 K HN 0.761 nan 8.250 nan 0.000 0.426 42 D N 1.175 121.299 120.400 -0.460 0.000 2.440 42 D HA 0.142 4.782 4.640 -0.000 0.000 0.269 42 D C 1.102 177.323 176.300 -0.132 0.000 1.249 42 D CA -0.373 53.523 54.000 -0.174 0.000 1.055 42 D CB 0.190 41.050 40.800 0.100 0.000 1.104 42 D HN 0.403 nan 8.370 nan 0.000 0.561 43 A N -0.708 122.083 122.820 -0.049 0.000 1.958 43 A HA -0.189 4.131 4.320 -0.000 0.000 0.221 43 A C 2.046 179.564 177.584 -0.110 0.000 1.178 43 A CA 3.026 55.027 52.037 -0.060 0.000 0.642 43 A CB -1.596 17.389 19.000 -0.025 0.000 0.816 43 A HN 0.772 nan 8.150 nan 0.000 0.453 44 T N -4.358 110.096 114.554 -0.167 0.000 3.129 44 T HA 0.393 4.743 4.350 -0.000 0.000 0.251 44 T C 1.253 175.701 174.700 -0.420 0.000 1.117 44 T CA 1.058 62.975 62.100 -0.306 0.000 1.034 44 T CB -0.116 68.493 68.868 -0.432 0.000 0.968 44 T HN 1.850 nan 8.240 nan 0.000 0.526 45 G N 0.817 109.453 108.800 -0.274 0.000 2.171 45 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.238 45 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.238 45 G C -0.247 174.612 174.900 -0.068 0.000 1.039 45 G CA -0.026 44.965 45.100 -0.181 0.000 0.759 45 G HN 0.798 nan 8.290 nan 0.000 0.501 46 H N -0.847 118.189 119.070 -0.057 0.000 2.670 46 H HA 0.637 5.193 4.556 -0.000 0.000 0.361 46 H C -0.342 174.974 175.328 -0.019 0.000 1.169 46 H CA -0.537 55.497 56.048 -0.024 0.000 1.198 46 H CB 1.811 31.580 29.762 0.013 0.000 1.700 46 H HN 0.093 nan 8.280 nan 0.000 0.542 47 T N 4.411 119.059 114.554 0.156 0.000 3.254 47 T HA 0.165 4.515 4.350 -0.000 0.000 0.385 47 T C -2.069 172.757 174.700 0.209 0.000 1.528 47 T CA -1.232 60.968 62.100 0.167 0.000 1.212 47 T CB 0.085 68.999 68.868 0.077 0.000 1.145 47 T HN 0.436 nan 8.240 nan 0.000 0.631 48 P HA 0.305 nan 4.420 nan 0.000 0.271 48 P C -0.434 177.000 177.300 0.225 0.000 1.233 48 P CA -0.498 62.726 63.100 0.207 0.000 0.789 48 P CB 1.147 32.972 31.700 0.208 0.000 0.951 49 I N 1.489 122.172 120.570 0.187 0.000 2.325 49 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 49 I C 1.196 177.425 176.117 0.187 0.000 1.019 49 I CA -0.668 60.752 61.300 0.200 0.000 1.302 49 I CB 0.535 38.660 38.000 0.208 0.000 1.401 49 I HN 0.209 nan 8.210 nan 0.000 0.485 50 M N 5.511 125.228 119.600 0.196 0.000 2.250 50 M HA 0.060 4.540 4.480 -0.000 0.000 0.337 50 M C 1.467 177.870 176.300 0.172 0.000 1.161 50 M CA 0.443 55.850 55.300 0.177 0.000 1.088 50 M CB 0.352 33.083 32.600 0.219 0.000 1.639 50 M HN 0.571 nan 8.290 nan 0.000 0.447 51 R N 1.885 122.464 120.500 0.132 0.000 2.097 51 R HA -0.207 4.133 4.340 -0.000 0.000 0.236 51 R C 2.183 178.573 176.300 0.149 0.000 1.135 51 R CA 2.007 58.176 56.100 0.115 0.000 0.934 51 R CB -0.761 29.582 30.300 0.071 0.000 0.846 51 R HN 0.898 nan 8.270 nan 0.000 0.431 52 A N 0.769 123.684 122.820 0.158 0.000 1.940 52 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 52 A C 2.429 180.092 177.584 0.132 0.000 1.176 52 A CA 1.620 53.748 52.037 0.152 0.000 0.631 52 A CB -0.608 18.513 19.000 0.202 0.000 0.814 52 A HN 0.151 nan 8.150 nan 0.000 0.446 53 V N -0.365 119.641 119.914 0.153 0.000 2.343 53 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 53 V C 2.543 178.696 176.094 0.098 0.000 1.051 53 V CA 2.183 64.549 62.300 0.109 0.000 1.036 53 V CB -0.946 30.963 31.823 0.143 0.000 0.654 53 V HN 0.791 nan 8.190 nan 0.000 0.451 54 H N 0.169 119.276 119.070 0.063 0.000 2.462 54 H HA -0.011 4.544 4.556 -0.000 0.000 0.292 54 H C 2.188 177.540 175.328 0.040 0.000 1.049 54 H CA 1.510 57.591 56.048 0.055 0.000 1.334 54 H CB 0.211 30.009 29.762 0.060 0.000 1.404 54 H HN 0.408 nan 8.280 nan 0.000 0.544 55 A N 0.764 123.696 122.820 0.186 0.000 1.897 55 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 55 A C 2.689 180.299 177.584 0.043 0.000 1.181 55 A CA 1.322 53.434 52.037 0.125 0.000 0.620 55 A CB -0.849 18.214 19.000 0.104 0.000 0.821 55 A HN 0.478 nan 8.150 nan 0.000 0.443 56 A N -0.128 122.698 122.820 0.011 0.000 1.933 56 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 56 A C 1.892 179.431 177.584 -0.075 0.000 1.175 56 A CA 1.605 53.616 52.037 -0.043 0.000 0.628 56 A CB -0.493 18.458 19.000 -0.082 0.000 0.814 56 A HN 0.618 nan 8.150 nan 0.000 0.444 57 E N -0.579 119.566 120.200 -0.092 0.000 2.204 57 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 57 E C 2.232 178.792 176.600 -0.066 0.000 0.989 57 E CA 1.099 57.445 56.400 -0.090 0.000 0.824 57 E CB -0.104 29.535 29.700 -0.103 0.000 0.756 57 E HN 0.740 nan 8.360 nan 0.000 0.477 58 Q N 0.146 119.906 119.800 -0.068 0.000 2.049 58 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 58 Q C 2.216 178.216 176.000 -0.001 0.000 0.971 58 Q CA 0.813 56.602 55.803 -0.023 0.000 0.833 58 Q CB -0.043 28.712 28.738 0.028 0.000 0.896 58 Q HN 0.071 nan 8.270 nan 0.000 0.434 59 R N 0.423 120.923 120.500 -0.000 0.000 2.091 59 R HA -0.137 4.203 4.340 -0.000 0.000 0.238 59 R C 2.192 178.493 176.300 0.002 0.000 1.136 59 R CA 1.602 57.704 56.100 0.003 0.000 0.959 59 R CB -0.041 30.259 30.300 -0.001 0.000 0.856 59 R HN 0.235 nan 8.270 nan 0.000 0.437 60 M N -0.187 119.409 119.600 -0.007 0.000 2.117 60 M HA -0.164 4.316 4.480 -0.000 0.000 0.262 60 M C 2.099 178.419 176.300 0.033 0.000 1.065 60 M CA 1.138 56.446 55.300 0.013 0.000 1.114 60 M CB -0.268 32.329 32.600 -0.005 0.000 1.361 60 M HN 0.186 nan 8.290 nan 0.000 0.408 61 L N 0.594 121.833 121.223 0.027 0.000 2.261 61 L HA -0.162 4.178 4.340 -0.000 0.000 0.216 61 L C 1.692 178.571 176.870 0.014 0.000 1.114 61 L CA 1.913 56.767 54.840 0.024 0.000 0.777 61 L CB -0.388 41.678 42.059 0.012 0.000 0.910 61 L HN 0.290 nan 8.230 nan 0.000 0.440 62 E N -2.097 118.110 120.200 0.012 0.000 2.431 62 E HA 0.010 4.360 4.350 -0.000 0.000 0.200 62 E C 1.537 178.142 176.600 0.008 0.000 0.995 62 E CA 0.855 57.261 56.400 0.009 0.000 0.915 62 E CB 0.251 29.958 29.700 0.011 0.000 0.930 62 E HN 0.646 nan 8.360 nan 0.000 0.496 63 T N -2.159 112.402 114.554 0.012 0.000 2.990 63 T HA 0.106 4.456 4.350 -0.000 0.000 0.249 63 T C 0.934 175.641 174.700 0.012 0.000 1.039 63 T CA -0.231 61.876 62.100 0.012 0.000 1.036 63 T CB 0.349 69.225 68.868 0.015 0.000 0.994 63 T HN -0.182 nan 8.240 nan 0.000 0.489 67 T N 0.439 114.932 114.554 -0.101 0.000 2.853 67 T HA 0.596 4.946 4.350 -0.000 0.000 0.311 67 T C -1.689 172.883 174.700 -0.213 0.000 1.307 67 T CA -0.614 61.402 62.100 -0.140 0.000 1.019 67 T CB 2.100 70.887 68.868 -0.135 0.000 1.264 67 T HN 0.136 nan 8.240 nan 0.000 0.497 68 K N 2.015 122.270 120.400 -0.243 0.000 2.758 68 K HA 0.264 4.584 4.320 -0.000 0.000 0.208 68 K C 0.152 176.520 176.600 -0.387 0.000 1.091 68 K CA -0.355 55.735 56.287 -0.329 0.000 1.059 68 K CB 0.645 32.991 32.500 -0.256 0.000 0.801 68 K HN 0.669 nan 8.250 nan 0.000 0.470 69 T N 0.209 114.550 114.554 -0.354 0.000 2.701 69 T HA 0.040 4.390 4.350 -0.000 0.000 0.303 69 T C 0.354 174.777 174.700 -0.462 0.000 1.030 69 T CA -0.080 61.781 62.100 -0.398 0.000 1.010 69 T CB 0.293 69.015 68.868 -0.243 0.000 1.007 69 T HN 0.000 nan 8.240 nan 0.000 0.532 70 Y N 0.512 120.583 120.300 -0.381 0.000 2.610 70 Y HA 0.387 4.937 4.550 -0.000 0.000 0.332 70 Y C 0.892 176.492 175.900 -0.500 0.000 1.201 70 Y CA -0.046 57.650 58.100 -0.672 0.000 1.465 70 Y CB -0.217 37.718 38.460 -0.874 0.000 1.283 70 Y HN 0.864 nan 8.280 nan 0.000 0.563 71 A N 2.279 124.906 122.820 -0.320 0.000 3.934 71 A HA 0.766 5.086 4.320 -0.000 0.000 0.163 71 A C 0.545 178.196 177.584 0.113 0.000 1.103 71 A CA -0.214 51.773 52.037 -0.082 0.000 1.170 71 A CB -0.549 18.420 19.000 -0.051 0.000 1.564 71 A HN 0.813 nan 8.150 nan 0.000 0.705 72 G N -0.628 108.291 108.800 0.197 0.000 2.378 72 G HA2 0.412 4.372 3.960 -0.000 0.000 0.255 72 G HA3 0.412 4.372 3.960 -0.000 0.000 0.255 72 G C 0.516 175.653 174.900 0.395 0.000 1.270 72 G CA 0.015 45.273 45.100 0.263 0.000 0.876 72 G HN 0.770 nan 8.290 nan 0.000 0.521 73 L N 2.653 124.092 121.223 0.361 0.000 2.083 73 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 73 L C 2.589 179.540 176.870 0.136 0.000 1.083 73 L CA 2.496 57.440 54.840 0.173 0.000 0.752 73 L CB 0.021 42.027 42.059 -0.087 0.000 0.899 73 L HN 0.581 nan 8.230 nan 0.000 0.433 74 S N -1.589 114.194 115.700 0.137 0.000 2.554 74 S HA 0.603 5.073 4.470 -0.000 0.000 0.226 74 S C 0.654 175.350 174.600 0.160 0.000 0.980 74 S CA -0.038 58.238 58.200 0.126 0.000 0.939 74 S CB -0.078 63.177 63.200 0.092 0.000 0.832 74 S HN 0.741 nan 8.310 nan 0.000 0.486 75 G N 0.806 109.718 108.800 0.186 0.000 2.440 75 G HA2 0.143 4.103 3.960 -0.000 0.000 0.684 75 G HA3 0.143 4.103 3.960 -0.000 0.000 0.684 75 G C -1.616 173.392 174.900 0.181 0.000 1.309 75 G CA -1.081 44.132 45.100 0.188 0.000 0.931 75 G HN 0.144 nan 8.290 nan 0.000 0.612 76 E N 0.740 121.046 120.200 0.177 0.000 2.301 76 E HA 0.433 4.783 4.350 -0.000 0.000 0.275 76 E C -1.444 175.247 176.600 0.152 0.000 1.030 76 E CA -2.233 54.264 56.400 0.161 0.000 0.852 76 E CB 1.056 30.850 29.700 0.158 0.000 1.060 76 E HN 0.154 nan 8.360 nan 0.000 0.401 77 P HA -0.193 nan 4.420 nan 0.000 0.216 77 P C 1.198 178.536 177.300 0.063 0.000 1.153 77 P CA 1.334 64.480 63.100 0.077 0.000 0.858 77 P CB 0.392 32.128 31.700 0.059 0.000 0.789 78 E N -1.601 118.641 120.200 0.070 0.000 2.085 78 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 78 E C 1.768 178.401 176.600 0.054 0.000 0.994 78 E CA 0.957 57.386 56.400 0.048 0.000 0.801 78 E CB -0.484 29.242 29.700 0.044 0.000 0.743 78 E HN 0.125 nan 8.360 nan 0.000 0.453 79 F N 1.407 121.313 119.950 -0.073 0.000 2.163 79 F HA -0.089 4.438 4.527 0.000 0.000 0.297 79 F C 2.206 177.962 175.800 -0.072 0.000 1.094 79 F CA 1.507 59.443 58.000 -0.107 0.000 1.290 79 F CB -0.171 38.750 39.000 -0.132 0.000 1.017 79 F HN 0.007 nan 8.300 nan 0.000 0.483 80 Q N -0.124 119.644 119.800 -0.053 0.000 2.084 80 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 80 Q C 2.136 178.045 176.000 -0.151 0.000 0.978 80 Q CA 1.859 57.587 55.803 -0.125 0.000 0.844 80 Q CB -0.252 28.490 28.738 0.007 0.000 0.898 80 Q HN 0.169 nan 8.270 nan 0.000 0.426 81 K N 0.913 121.258 120.400 -0.091 0.000 2.025 81 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 81 K C 1.879 178.413 176.600 -0.111 0.000 1.049 81 K CA 1.383 57.625 56.287 -0.076 0.000 0.933 81 K CB -0.539 31.939 32.500 -0.036 0.000 0.714 81 K HN 0.176 nan 8.250 nan 0.000 0.438 82 A N 0.621 123.357 122.820 -0.138 0.000 1.883 82 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 82 A C 2.153 179.617 177.584 -0.200 0.000 1.186 82 A CA 2.001 53.950 52.037 -0.146 0.000 0.624 82 A CB -0.534 18.380 19.000 -0.144 0.000 0.822 82 A HN 0.301 nan 8.150 nan 0.000 0.444 83 M N -0.580 118.799 119.600 -0.368 0.000 2.086 83 M HA -0.093 4.387 4.480 -0.000 0.000 0.261 83 M C 2.362 178.549 176.300 -0.189 0.000 1.067 83 M CA 1.522 56.607 55.300 -0.357 0.000 1.116 83 M CB -2.006 30.225 32.600 -0.615 0.000 1.348 83 M HN 0.476 nan 8.290 nan 0.000 0.407 84 G N -0.093 108.606 108.800 -0.167 0.000 2.440 84 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 84 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 84 G C 1.496 176.357 174.900 -0.065 0.000 1.154 84 G CA 0.850 45.893 45.100 -0.096 0.000 0.767 84 G HN 0.544 nan 8.290 nan 0.000 0.552 85 E N -0.203 119.960 120.200 -0.062 0.000 2.106 85 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 85 E C 2.377 178.967 176.600 -0.017 0.000 0.984 85 E CA 0.201 56.581 56.400 -0.034 0.000 0.806 85 E CB -0.156 29.527 29.700 -0.028 0.000 0.750 85 E HN 0.293 nan 8.360 nan 0.000 0.458 86 L N 1.008 122.220 121.223 -0.017 0.000 2.056 86 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 86 L C 2.056 178.940 176.870 0.024 0.000 1.078 86 L CA 1.605 56.462 54.840 0.029 0.000 0.749 86 L CB -0.248 41.842 42.059 0.052 0.000 0.901 86 L HN 0.181 nan 8.230 nan 0.000 0.433 87 I N -0.600 119.967 120.570 -0.005 0.000 2.400 87 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 87 I C 2.079 178.182 176.117 -0.023 0.000 1.109 87 I CA 0.859 62.154 61.300 -0.009 0.000 1.425 87 I CB 0.048 38.035 38.000 -0.022 0.000 1.094 87 I HN 0.177 nan 8.210 nan 0.000 0.425 88 L N -0.204 121.002 121.223 -0.028 0.000 2.616 88 L HA 0.356 4.696 4.340 -0.000 0.000 0.229 88 L C 1.408 178.262 176.870 -0.026 0.000 1.110 88 L CA 0.106 54.927 54.840 -0.032 0.000 0.884 88 L CB -0.353 41.687 42.059 -0.032 0.000 1.115 88 L HN 0.396 nan 8.230 nan 0.000 0.481 89 G N 1.021 109.810 108.800 -0.019 0.000 2.582 89 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.288 89 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.288 89 G C 0.431 175.322 174.900 -0.014 0.000 1.247 89 G CA 0.397 45.489 45.100 -0.013 0.000 0.972 89 G HN 0.276 nan 8.290 nan 0.000 0.557 90 D N 1.822 122.214 120.400 -0.013 0.000 2.351 90 D HA 0.069 4.709 4.640 -0.000 0.000 0.216 90 D C 1.719 178.011 176.300 -0.013 0.000 0.968 90 D CA 1.373 55.366 54.000 -0.011 0.000 0.899 90 D CB -0.596 40.198 40.800 -0.009 0.000 0.907 90 D HN 0.691 nan 8.370 nan 0.000 0.514 96 K N 2.552 122.946 120.400 -0.011 0.000 2.290 96 K HA 0.482 4.802 4.320 -0.000 0.000 0.250 96 K C 1.125 177.721 176.600 -0.006 0.000 1.092 96 K CA 0.116 56.398 56.287 -0.008 0.000 1.006 96 K CB 0.911 33.408 32.500 -0.006 0.000 1.549 96 K HN 0.662 nan 8.250 nan 0.000 0.436 97 S N 1.144 116.840 115.700 -0.007 0.000 2.392 97 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 97 S C 1.730 176.330 174.600 -0.001 0.000 1.041 97 S CA 1.539 59.736 58.200 -0.005 0.000 1.026 97 S CB -0.121 63.077 63.200 -0.004 0.000 0.845 97 S HN 0.740 nan 8.310 nan 0.000 0.465 98 E N 0.831 121.031 120.200 -0.000 0.000 2.118 98 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 98 E C 1.454 178.056 176.600 0.002 0.000 0.992 98 E CA 1.627 58.028 56.400 0.002 0.000 0.804 98 E CB -0.067 29.633 29.700 0.001 0.000 0.741 98 E HN 0.709 nan 8.360 nan 0.000 0.458 99 T N -2.225 112.330 114.554 0.001 0.000 3.132 99 T HA 0.194 4.544 4.350 -0.000 0.000 0.274 99 T C 0.074 174.776 174.700 0.003 0.000 1.011 99 T CA -0.455 61.647 62.100 0.002 0.000 0.899 99 T CB 0.653 69.522 68.868 0.002 0.000 1.089 99 T HN -0.147 nan 8.240 nan 0.000 0.543 100 T N 2.647 117.201 114.554 0.001 0.000 2.771 100 T HA 0.744 5.094 4.350 -0.000 0.000 0.281 100 T C -0.226 174.477 174.700 0.005 0.000 0.982 100 T CA -0.588 61.512 62.100 0.001 0.000 0.978 100 T CB 1.444 70.308 68.868 -0.006 0.000 0.930 100 T HN 0.476 nan 8.240 nan 0.000 0.447 101 A N 3.075 125.901 122.820 0.009 0.000 2.317 101 A HA 0.793 5.113 4.320 -0.000 0.000 0.327 101 A C 0.108 177.703 177.584 0.018 0.000 1.178 101 A CA -0.649 51.398 52.037 0.017 0.000 0.817 101 A CB 0.795 19.807 19.000 0.021 0.000 1.189 101 A HN 0.723 nan 8.150 nan 0.000 0.489 102 T N 1.657 116.226 114.554 0.025 0.000 2.876 102 T HA 0.605 4.955 4.350 -0.000 0.000 0.289 102 T C -1.251 173.485 174.700 0.059 0.000 1.014 102 T CA -0.273 61.844 62.100 0.028 0.000 0.986 102 T CB 1.347 70.218 68.868 0.006 0.000 1.021 102 T HN 0.666 nan 8.240 nan 0.000 0.458 103 L N 2.575 123.843 121.223 0.076 0.000 2.439 103 L HA 0.791 5.130 4.340 -0.000 0.000 0.270 103 L C -0.394 176.567 176.870 0.153 0.000 0.972 103 L CA -0.494 54.411 54.840 0.108 0.000 0.836 103 L CB 1.221 43.335 42.059 0.092 0.000 1.255 103 L HN 0.824 nan 8.230 nan 0.000 0.404 104 A N 3.059 125.998 122.820 0.198 0.000 2.450 104 A HA 0.650 4.970 4.320 -0.000 0.000 0.255 104 A C 0.249 177.939 177.584 0.177 0.000 1.096 104 A CA 0.483 52.664 52.037 0.239 0.000 0.778 104 A CB -0.072 19.040 19.000 0.186 0.000 1.031 104 A HN 0.816 nan 8.150 nan 0.000 0.494 105 T N -1.591 113.053 114.554 0.150 0.000 2.888 105 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 105 T C -0.441 174.284 174.700 0.042 0.000 1.063 105 T CA -0.681 61.504 62.100 0.143 0.000 1.010 105 T CB 1.009 69.965 68.868 0.148 0.000 1.214 105 T HN 0.582 nan 8.240 nan 0.000 0.533 106 V N 2.079 121.994 119.914 0.002 0.000 2.276 106 V HA 0.572 4.692 4.120 -0.000 0.000 0.249 106 V C 1.346 177.438 176.094 -0.002 0.000 1.160 106 V CA 0.559 62.810 62.300 -0.081 0.000 1.042 106 V CB -1.110 30.594 31.823 -0.198 0.000 1.224 106 V HN 1.501 nan 8.190 nan 0.000 0.496 107 G N 4.052 112.854 108.800 0.003 0.000 2.828 107 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.463 107 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.463 107 G C 0.760 175.690 174.900 0.050 0.000 1.394 107 G CA -0.224 44.892 45.100 0.026 0.000 0.862 107 G HN 0.993 nan 8.290 nan 0.000 0.540 108 G N -1.586 107.236 108.800 0.037 0.000 2.448 108 G HA2 0.149 4.109 3.960 -0.000 0.000 0.218 108 G HA3 0.149 4.109 3.960 -0.000 0.000 0.218 108 G C 1.780 176.737 174.900 0.094 0.000 1.135 108 G CA 2.225 47.346 45.100 0.035 0.000 0.784 108 G HN 1.176 nan 8.290 nan 0.000 0.543 109 T N 0.943 115.584 114.554 0.145 0.000 2.821 109 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 109 T C 2.507 177.306 174.700 0.165 0.000 1.046 109 T CA 1.284 63.521 62.100 0.228 0.000 1.139 109 T CB -0.387 68.635 68.868 0.258 0.000 0.871 109 T HN 0.323 nan 8.240 nan 0.000 0.454 110 G N 1.028 109.906 108.800 0.130 0.000 2.432 110 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 110 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 110 G C 1.796 176.781 174.900 0.140 0.000 1.135 110 G CA 0.826 46.009 45.100 0.138 0.000 0.767 110 G HN 0.571 nan 8.290 nan 0.000 0.550 111 A N 0.588 123.481 122.820 0.121 0.000 1.898 111 A HA 0.121 4.441 4.320 -0.000 0.000 0.216 111 A C 2.422 180.069 177.584 0.104 0.000 1.181 111 A CA 1.131 53.231 52.037 0.106 0.000 0.620 111 A CB -0.381 18.670 19.000 0.085 0.000 0.819 111 A HN 0.348 nan 8.150 nan 0.000 0.442 112 L N -1.153 120.144 121.223 0.122 0.000 1.994 112 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 112 L C 2.796 179.738 176.870 0.119 0.000 1.071 112 L CA 1.897 56.815 54.840 0.129 0.000 0.745 112 L CB -0.487 41.695 42.059 0.205 0.000 0.892 112 L HN 0.414 nan 8.230 nan 0.000 0.431 113 R N 0.114 120.692 120.500 0.130 0.000 2.096 113 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 113 R C 2.334 178.694 176.300 0.100 0.000 1.139 113 R CA 1.625 57.797 56.100 0.120 0.000 0.952 113 R CB -0.445 29.930 30.300 0.125 0.000 0.854 113 R HN 0.322 nan 8.270 nan 0.000 0.436 114 Q N -0.129 119.729 119.800 0.097 0.000 2.084 114 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 114 Q C 2.131 178.173 176.000 0.069 0.000 0.978 114 Q CA 1.814 57.663 55.803 0.076 0.000 0.844 114 Q CB -0.543 28.244 28.738 0.081 0.000 0.898 114 Q HN 0.494 nan 8.270 nan 0.000 0.426 115 A N 0.746 123.609 122.820 0.072 0.000 1.902 115 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 115 A C 2.140 179.760 177.584 0.059 0.000 1.181 115 A CA 1.098 53.172 52.037 0.061 0.000 0.623 115 A CB -0.499 18.536 19.000 0.058 0.000 0.818 115 A HN 0.247 nan 8.150 nan 0.000 0.443 116 L N 0.086 121.348 121.223 0.066 0.000 2.017 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 116 L C 2.487 179.391 176.870 0.058 0.000 1.073 116 L CA 1.880 56.758 54.840 0.063 0.000 0.745 116 L CB -0.853 41.251 42.059 0.075 0.000 0.894 116 L HN 0.399 nan 8.230 nan 0.000 0.432 117 E N -0.878 119.359 120.200 0.061 0.000 2.077 117 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 117 E C 2.220 178.852 176.600 0.053 0.000 0.989 117 E CA 1.021 57.454 56.400 0.055 0.000 0.800 117 E CB -0.421 29.311 29.700 0.053 0.000 0.746 117 E HN 0.300 nan 8.360 nan 0.000 0.452 118 L N 1.033 122.289 121.223 0.055 0.000 2.017 118 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 118 L C 2.289 179.184 176.870 0.042 0.000 1.073 118 L CA 2.055 56.926 54.840 0.052 0.000 0.745 118 L CB -0.673 41.416 42.059 0.051 0.000 0.894 118 L HN 0.041 nan 8.230 nan 0.000 0.432 119 A N -0.538 122.308 122.820 0.043 0.000 1.902 119 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 119 A C 2.545 180.151 177.584 0.036 0.000 1.181 119 A CA 1.810 53.871 52.037 0.040 0.000 0.623 119 A CB -0.698 18.330 19.000 0.047 0.000 0.818 119 A HN 0.488 nan 8.150 nan 0.000 0.443 120 R N -0.911 119.611 120.500 0.036 0.000 2.148 120 R HA -0.015 4.325 4.340 -0.000 0.000 0.223 120 R C 2.063 178.378 176.300 0.025 0.000 1.088 120 R CA 1.505 57.623 56.100 0.029 0.000 0.985 120 R CB -0.304 30.012 30.300 0.027 0.000 0.880 120 R HN 0.608 nan 8.270 nan 0.000 0.451 121 M N -0.204 119.414 119.600 0.030 0.000 2.254 121 M HA -0.046 4.434 4.480 -0.000 0.000 0.265 121 M C 1.813 178.122 176.300 0.014 0.000 1.066 121 M CA 1.838 57.153 55.300 0.026 0.000 1.123 121 M CB 0.101 32.725 32.600 0.040 0.000 1.388 121 M HN 0.219 nan 8.290 nan 0.000 0.425 122 A N -0.230 122.600 122.820 0.017 0.000 2.147 122 A HA 0.087 4.407 4.320 -0.000 0.000 0.211 122 A C 0.507 178.098 177.584 0.012 0.000 1.160 122 A CA 0.559 52.603 52.037 0.011 0.000 0.781 122 A CB -0.066 18.942 19.000 0.014 0.000 0.842 122 A HN 0.559 nan 8.150 nan 0.000 0.475 123 N N -1.153 117.557 118.700 0.017 0.000 2.664 123 N HA 0.300 5.040 4.740 -0.000 0.000 0.268 123 N C -2.841 172.680 175.510 0.019 0.000 1.222 123 N CA -1.503 51.558 53.050 0.019 0.000 0.805 123 N CB 1.436 39.938 38.487 0.026 0.000 1.399 123 N HN -0.232 nan 8.380 nan 0.000 0.547 124 P HA -0.016 nan 4.420 nan 0.000 0.218 124 P C -0.168 177.138 177.300 0.010 0.000 1.148 124 P CA 1.083 64.189 63.100 0.009 0.000 0.822 124 P CB 0.293 31.996 31.700 0.004 0.000 0.784 125 D N -0.789 119.620 120.400 0.014 0.000 2.352 125 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 125 D C 0.895 177.210 176.300 0.025 0.000 1.148 125 D CA -0.134 53.875 54.000 0.016 0.000 0.844 125 D CB -0.318 40.492 40.800 0.017 0.000 0.933 125 D HN 0.147 nan 8.370 nan 0.000 0.507 134 F N 3.642 123.667 119.950 0.126 0.000 2.427 134 F HA 0.780 5.307 4.527 0.000 0.000 0.346 134 F C 0.293 176.259 175.800 0.276 0.000 1.120 134 F CA -0.717 57.413 58.000 0.217 0.000 1.033 134 F CB 2.010 41.171 39.000 0.270 0.000 1.126 134 F HN 0.444 nan 8.300 nan 0.000 0.462 135 V N 0.285 120.356 119.914 0.261 0.000 2.815 135 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 135 V C -0.007 175.827 176.094 -0.432 0.000 1.064 135 V CA -1.100 61.239 62.300 0.064 0.000 0.952 135 V CB 1.267 33.123 31.823 0.055 0.000 1.020 135 V HN 0.754 nan 8.190 nan 0.000 0.439 136 S N 1.208 116.496 115.700 -0.686 0.000 2.589 136 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 136 S C -0.278 174.111 174.600 -0.352 0.000 1.342 136 S CA -0.016 57.565 58.200 -1.032 0.000 1.005 136 S CB 0.854 63.694 63.200 -0.599 0.000 0.909 136 S HN 1.087 nan 8.310 nan 0.000 0.555 137 D N 1.690 121.979 120.400 -0.185 0.000 2.461 137 D HA 0.521 5.161 4.640 -0.000 0.000 0.240 137 D C -2.248 174.125 176.300 0.121 0.000 1.094 137 D CA -1.901 52.099 54.000 -0.000 0.000 0.868 137 D CB 1.386 42.205 40.800 0.031 0.000 1.062 137 D HN 0.349 nan 8.370 nan 0.000 0.530 138 P HA 0.396 nan 4.420 nan 0.000 0.310 138 P C -0.527 176.832 177.300 0.098 0.000 1.309 138 P CA -0.417 62.718 63.100 0.058 0.000 0.769 138 P CB 1.859 33.572 31.700 0.022 0.000 1.327 139 T N -2.450 112.159 114.554 0.092 0.000 2.731 139 T HA 0.325 4.675 4.350 -0.000 0.000 0.300 139 T C -1.891 172.890 174.700 0.136 0.000 1.283 139 T CA -0.465 61.736 62.100 0.167 0.000 1.005 139 T CB 0.132 69.205 68.868 0.343 0.000 1.420 139 T HN 0.316 nan 8.240 nan 0.000 0.503 140 W N 4.689 125.923 121.300 -0.110 0.000 2.489 140 W HA 0.282 4.941 4.660 -0.000 0.000 0.327 140 W C -1.523 174.853 176.519 -0.238 0.000 1.436 140 W CA -1.833 55.335 57.345 -0.296 0.000 1.315 140 W CB 0.453 29.558 29.460 -0.592 0.000 1.373 140 W HN 0.484 nan 8.180 nan 0.000 0.557 141 P HA -0.324 nan 4.420 nan 0.000 0.217 141 P C 1.113 178.166 177.300 -0.412 0.000 1.148 141 P CA 1.986 64.910 63.100 -0.293 0.000 0.834 141 P CB 0.337 31.870 31.700 -0.278 0.000 0.783 142 N N -0.716 117.459 118.700 -0.875 0.000 2.205 142 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 142 N C 1.761 177.103 175.510 -0.280 0.000 1.015 142 N CA 1.033 53.596 53.050 -0.813 0.000 0.862 142 N CB -1.051 36.405 38.487 -1.718 0.000 0.986 142 N HN 0.471 nan 8.380 nan 0.000 0.429 143 H N -0.663 118.343 119.070 -0.108 0.000 2.253 143 H HA -0.067 4.489 4.556 -0.000 0.000 0.296 143 H C 1.927 177.260 175.328 0.008 0.000 1.074 143 H CA 1.499 57.578 56.048 0.053 0.000 1.263 143 H CB -0.051 29.789 29.762 0.130 0.000 1.363 143 H HN -0.047 nan 8.280 nan 0.000 0.489 144 V N -0.008 119.987 119.914 0.135 0.000 2.332 144 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 144 V C 2.522 178.635 176.094 0.031 0.000 1.055 144 V CA 1.856 64.192 62.300 0.061 0.000 1.038 144 V CB -0.562 31.278 31.823 0.028 0.000 0.651 144 V HN 0.368 nan 8.190 nan 0.000 0.450 145 S N -0.422 115.267 115.700 -0.018 0.000 2.353 145 S HA -0.180 4.290 4.470 -0.000 0.000 0.222 145 S C 1.865 176.489 174.600 0.041 0.000 1.035 145 S CA 1.967 60.153 58.200 -0.024 0.000 1.025 145 S CB -0.357 62.776 63.200 -0.111 0.000 0.902 145 S HN 0.520 nan 8.310 nan 0.000 0.440 146 I N 0.948 121.544 120.570 0.043 0.000 2.163 146 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 146 I C 2.489 178.708 176.117 0.170 0.000 1.085 146 I CA 1.398 62.766 61.300 0.113 0.000 1.347 146 I CB -0.372 37.691 38.000 0.106 0.000 1.044 146 I HN 0.342 nan 8.210 nan 0.000 0.408 147 M N 0.216 119.884 119.600 0.114 0.000 2.080 147 M HA -0.222 4.258 4.480 -0.000 0.000 0.260 147 M C 2.083 178.426 176.300 0.073 0.000 1.068 147 M CA 1.825 57.176 55.300 0.084 0.000 1.109 147 M CB -0.635 32.000 32.600 0.059 0.000 1.342 147 M HN 0.230 nan 8.290 nan 0.000 0.405 148 N N 0.259 119.004 118.700 0.075 0.000 2.149 148 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 148 N C 1.486 177.049 175.510 0.089 0.000 1.019 148 N CA 1.290 54.376 53.050 0.060 0.000 0.857 148 N CB -0.544 37.976 38.487 0.055 0.000 0.997 148 N HN 0.291 nan 8.380 nan 0.000 0.426 149 F N 1.115 121.060 119.950 -0.009 0.000 2.171 149 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 149 F C 2.053 177.852 175.800 -0.002 0.000 1.090 149 F CA 1.142 59.138 58.000 -0.007 0.000 1.293 149 F CB -0.180 38.816 39.000 -0.007 0.000 1.013 149 F HN -0.040 nan 8.300 nan 0.000 0.486 150 M N -0.506 119.066 119.600 -0.047 0.000 2.562 150 M HA 0.145 4.625 4.480 -0.000 0.000 0.257 150 M C 1.643 177.866 176.300 -0.128 0.000 1.099 150 M CA 1.056 56.275 55.300 -0.135 0.000 1.099 150 M CB -0.409 32.199 32.600 0.012 0.000 1.427 150 M HN 0.389 nan 8.290 nan 0.000 0.489 151 G N 1.061 109.807 108.800 -0.090 0.000 2.159 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.256 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.256 151 G C 0.200 175.077 174.900 -0.039 0.000 0.977 151 G CA -0.179 44.880 45.100 -0.069 0.000 0.652 151 G HN 0.375 nan 8.290 nan 0.000 0.531 155 V N 1.768 121.627 119.914 -0.092 0.000 2.531 155 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 155 V C -0.459 175.525 176.094 -0.183 0.000 1.034 155 V CA -0.386 61.845 62.300 -0.115 0.000 0.865 155 V CB 2.000 33.792 31.823 -0.051 0.000 0.995 155 V HN 0.642 nan 8.190 nan 0.000 0.424 156 Q N 1.811 121.415 119.800 -0.326 0.000 2.348 156 Q HA 0.691 5.031 4.340 -0.000 0.000 0.271 156 Q C -0.627 175.265 176.000 -0.180 0.000 1.067 156 Q CA -0.213 55.344 55.803 -0.410 0.000 0.839 156 Q CB 2.373 30.453 28.738 -1.097 0.000 1.354 156 Q HN 0.805 nan 8.270 nan 0.000 0.447 157 T N 2.580 117.119 114.554 -0.025 0.000 2.888 157 T HA 0.573 4.923 4.350 -0.000 0.000 0.284 157 T C -1.495 173.355 174.700 0.251 0.000 1.017 157 T CA -0.330 61.811 62.100 0.068 0.000 1.022 157 T CB 0.390 69.270 68.868 0.020 0.000 1.013 157 T HN 0.471 nan 8.240 nan 0.000 0.465 158 Y N -0.093 120.333 120.300 0.211 0.000 2.361 158 Y HA 0.702 5.252 4.550 0.000 0.000 0.337 158 Y C -0.015 175.990 175.900 0.176 0.000 0.965 158 Y CA -1.590 56.630 58.100 0.200 0.000 1.091 158 Y CB 0.700 39.287 38.460 0.211 0.000 1.182 158 Y HN 0.405 nan 8.280 nan 0.000 0.450 159 R N 2.423 123.089 120.500 0.277 0.000 2.583 159 R HA -0.007 4.333 4.340 -0.000 0.000 0.274 159 R C -0.774 175.707 176.300 0.302 0.000 0.998 159 R CA 0.960 57.180 56.100 0.200 0.000 1.081 159 R CB 0.203 30.575 30.300 0.121 0.000 0.940 159 R HN 0.967 nan 8.270 nan 0.000 0.413 160 Y N 2.503 122.854 120.300 0.085 0.000 3.324 160 Y HA 0.177 4.727 4.550 0.000 0.000 0.187 160 Y C -0.426 175.510 175.900 0.059 0.000 0.920 160 Y CA -0.384 57.764 58.100 0.079 0.000 1.710 160 Y CB 0.190 38.648 38.460 -0.004 0.000 1.461 160 Y HN 0.478 nan 8.280 nan 0.000 0.360 161 F N 3.495 123.463 119.950 0.029 0.000 2.456 161 F HA 0.234 4.761 4.527 0.000 0.000 0.358 161 F C -0.026 175.724 175.800 -0.083 0.000 1.095 161 F CA -0.442 57.513 58.000 -0.074 0.000 1.216 161 F CB 0.356 39.370 39.000 0.023 0.000 1.125 161 F HN 0.104 nan 8.300 nan 0.000 0.549 162 D N 5.269 125.267 120.400 -0.669 0.000 2.412 162 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 162 D C 0.750 176.585 176.300 -0.776 0.000 1.093 162 D CA 0.088 53.782 54.000 -0.510 0.000 0.850 162 D CB 1.627 42.192 40.800 -0.391 0.000 1.046 162 D HN 0.754 nan 8.370 nan 0.000 0.507 163 A N 3.913 126.490 122.820 -0.405 0.000 2.024 163 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 163 A C 1.854 179.286 177.584 -0.253 0.000 1.164 163 A CA 1.522 53.419 52.037 -0.233 0.000 0.643 163 A CB -0.215 18.795 19.000 0.018 0.000 0.806 163 A HN 0.713 nan 8.150 nan 0.000 0.451 164 E N -0.586 119.464 120.200 -0.250 0.000 2.060 164 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 164 E C 1.980 178.424 176.600 -0.260 0.000 0.974 164 E CA 1.533 57.812 56.400 -0.201 0.000 0.808 164 E CB -0.061 29.554 29.700 -0.142 0.000 0.768 164 E HN 0.661 nan 8.360 nan 0.000 0.453 165 T N -2.367 112.002 114.554 -0.308 0.000 3.065 165 T HA 0.151 4.501 4.350 -0.000 0.000 0.252 165 T C 0.690 175.133 174.700 -0.429 0.000 1.099 165 T CA 0.265 62.195 62.100 -0.283 0.000 1.063 165 T CB 0.042 68.787 68.868 -0.206 0.000 0.948 165 T HN 0.133 nan 8.240 nan 0.000 0.506 166 R N 0.179 120.271 120.500 -0.679 0.000 3.875 166 R HA -0.094 4.246 4.340 -0.000 0.000 0.321 166 R C 0.609 176.631 176.300 -0.463 0.000 1.196 166 R CA 0.840 56.421 56.100 -0.865 0.000 0.868 166 R CB -2.109 27.508 30.300 -1.139 0.000 1.333 166 R HN 0.755 nan 8.270 nan 0.000 0.522 167 G N -1.671 106.855 108.800 -0.457 0.000 2.887 167 G HA2 0.605 4.565 3.960 -0.000 0.000 0.277 167 G HA3 0.605 4.565 3.960 -0.000 0.000 0.277 167 G C -0.769 173.921 174.900 -0.350 0.000 1.346 167 G CA -0.446 44.515 45.100 -0.231 0.000 1.058 167 G HN 0.043 nan 8.290 nan 0.000 0.535 168 V N 1.137 120.873 119.914 -0.296 0.000 2.432 168 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 168 V C -0.117 175.825 176.094 -0.252 0.000 1.046 168 V CA -0.339 61.712 62.300 -0.416 0.000 0.945 168 V CB 1.392 32.936 31.823 -0.465 0.000 0.992 168 V HN 0.680 nan 8.190 nan 0.000 0.471 169 D N 3.965 124.221 120.400 -0.240 0.000 2.551 169 D HA 0.037 4.677 4.640 -0.000 0.000 0.223 169 D C 0.766 177.059 176.300 -0.011 0.000 1.144 169 D CA -0.206 53.728 54.000 -0.109 0.000 1.025 169 D CB -0.012 40.731 40.800 -0.095 0.000 1.085 169 D HN 0.433 nan 8.370 nan 0.000 0.506 170 F N 1.984 121.837 119.950 -0.162 0.000 2.234 170 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 170 F C 1.908 177.660 175.800 -0.079 0.000 1.087 170 F CA 1.011 58.935 58.000 -0.126 0.000 1.340 170 F CB 0.351 39.276 39.000 -0.125 0.000 1.031 170 F HN 0.256 nan 8.300 nan 0.000 0.500 171 E N -0.125 120.044 120.200 -0.052 0.000 2.051 171 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 171 E C 2.570 179.087 176.600 -0.138 0.000 0.991 171 E CA 1.236 57.563 56.400 -0.121 0.000 0.799 171 E CB -1.177 28.492 29.700 -0.050 0.000 0.748 171 E HN 0.467 nan 8.360 nan 0.000 0.449 172 G N 1.145 109.899 108.800 -0.078 0.000 2.408 172 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.217 172 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.217 172 G C 1.640 176.520 174.900 -0.034 0.000 1.150 172 G CA 0.872 45.949 45.100 -0.039 0.000 0.776 172 G HN 0.185 nan 8.290 nan 0.000 0.542 173 M N 0.143 119.712 119.600 -0.052 0.000 2.080 173 M HA -0.044 4.436 4.480 -0.000 0.000 0.260 173 M C 2.561 178.728 176.300 -0.221 0.000 1.068 173 M CA 1.697 56.982 55.300 -0.025 0.000 1.109 173 M CB -0.151 32.465 32.600 0.027 0.000 1.342 173 M HN 0.117 nan 8.290 nan 0.000 0.405 174 K N 0.071 120.214 120.400 -0.427 0.000 2.026 174 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 174 K C 2.032 178.489 176.600 -0.238 0.000 1.048 174 K CA 1.440 57.472 56.287 -0.425 0.000 0.929 174 K CB -0.354 31.812 32.500 -0.557 0.000 0.713 174 K HN 0.459 nan 8.250 nan 0.000 0.439 175 A N 2.039 124.755 122.820 -0.174 0.000 1.908 175 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 175 A C 1.598 179.147 177.584 -0.057 0.000 1.181 175 A CA 2.116 54.095 52.037 -0.097 0.000 0.627 175 A CB -0.427 18.535 19.000 -0.064 0.000 0.818 175 A HN 0.209 nan 8.150 nan 0.000 0.445 176 D N -0.236 120.149 120.400 -0.026 0.000 2.162 176 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 176 D C 1.872 178.156 176.300 -0.027 0.000 0.967 176 D CA 0.688 54.718 54.000 0.049 0.000 0.840 176 D CB -0.314 40.586 40.800 0.167 0.000 0.972 176 D HN 0.425 nan 8.370 nan 0.000 0.482 177 L N 0.715 121.841 121.223 -0.161 0.000 2.275 177 L HA -0.033 4.307 4.340 -0.000 0.000 0.215 177 L C 2.257 178.952 176.870 -0.291 0.000 1.119 177 L CA 0.472 55.107 54.840 -0.342 0.000 0.790 177 L CB -0.285 41.537 42.059 -0.394 0.000 0.919 177 L HN -0.031 nan 8.230 nan 0.000 0.443 178 A N 0.038 122.749 122.820 -0.181 0.000 2.125 178 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 178 A C 2.238 179.761 177.584 -0.102 0.000 1.156 178 A CA 1.418 53.375 52.037 -0.132 0.000 0.671 178 A CB -0.373 18.569 19.000 -0.097 0.000 0.794 178 A HN 0.382 nan 8.150 nan 0.000 0.459 179 A N -0.910 121.857 122.820 -0.088 0.000 2.275 179 A HA 0.622 4.942 4.320 -0.000 0.000 0.212 179 A C 1.162 178.737 177.584 -0.014 0.000 1.201 179 A CA 0.553 52.586 52.037 -0.006 0.000 0.843 179 A CB -0.610 18.447 19.000 0.094 0.000 0.873 179 A HN 0.826 nan 8.150 nan 0.000 0.492 180 A N 0.812 123.492 122.820 -0.234 0.000 2.388 180 A HA 0.556 4.876 4.320 -0.000 0.000 0.257 180 A C 0.140 177.678 177.584 -0.077 0.000 1.095 180 A CA -0.324 51.543 52.037 -0.284 0.000 0.791 180 A CB 0.386 18.994 19.000 -0.653 0.000 1.029 180 A HN 0.224 nan 8.150 nan 0.000 0.489 181 K N 1.314 121.730 120.400 0.028 0.000 2.185 181 K HA 0.322 4.642 4.320 -0.000 0.000 0.240 181 K C -0.141 176.472 176.600 0.023 0.000 0.983 181 K CA -0.909 55.394 56.287 0.027 0.000 0.873 181 K CB 1.011 33.545 32.500 0.056 0.000 1.118 181 K HN 0.741 nan 8.250 nan 0.000 0.441 182 K N 0.180 120.589 120.400 0.015 0.000 2.484 182 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 182 K C 0.715 177.333 176.600 0.030 0.000 1.013 182 K CA 1.454 57.750 56.287 0.015 0.000 1.029 182 K CB -0.204 32.303 32.500 0.011 0.000 0.902 182 K HN 0.764 nan 8.250 nan 0.000 0.481 183 G N 3.217 112.037 108.800 0.033 0.000 2.279 183 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.223 183 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.223 183 G C -0.251 174.689 174.900 0.066 0.000 1.015 183 G CA 0.081 45.207 45.100 0.043 0.000 0.621 183 G HN 0.702 nan 8.290 nan 0.000 0.506 184 D N 0.586 121.041 120.400 0.091 0.000 2.361 184 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 184 D C 0.662 177.045 176.300 0.138 0.000 1.200 184 D CA 0.299 54.393 54.000 0.157 0.000 0.915 184 D CB 0.824 41.784 40.800 0.267 0.000 1.170 184 D HN 0.461 nan 8.370 nan 0.000 0.444 185 M N 0.980 120.695 119.600 0.192 0.000 2.311 185 M HA 0.401 4.881 4.480 -0.000 0.000 0.325 185 M C -1.744 174.695 176.300 0.231 0.000 1.061 185 M CA -0.710 54.685 55.300 0.159 0.000 0.957 185 M CB 1.485 34.158 32.600 0.123 0.000 1.646 185 M HN -0.028 nan 8.290 nan 0.000 0.434 186 V N 6.314 126.319 119.914 0.152 0.000 2.357 186 V HA 0.386 4.506 4.120 -0.000 0.000 0.284 186 V C -0.506 175.694 176.094 0.176 0.000 1.018 186 V CA -0.707 61.696 62.300 0.171 0.000 0.841 186 V CB 1.576 33.399 31.823 -0.000 0.000 0.991 186 V HN 0.822 nan 8.190 nan 0.000 0.437 187 L N 6.417 127.786 121.223 0.243 0.000 2.261 187 L HA 0.463 4.803 4.340 -0.000 0.000 0.289 187 L C -1.119 175.907 176.870 0.259 0.000 1.059 187 L CA -0.364 54.568 54.840 0.154 0.000 0.816 187 L CB 0.638 42.700 42.059 0.006 0.000 1.191 187 L HN 0.405 nan 8.230 nan 0.000 0.431 188 L N 4.720 126.082 121.223 0.232 0.000 2.346 188 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 188 L C 0.026 177.095 176.870 0.332 0.000 1.007 188 L CA -0.511 54.538 54.840 0.348 0.000 0.818 188 L CB 1.542 43.839 42.059 0.397 0.000 1.284 188 L HN 0.505 nan 8.230 nan 0.000 0.424 189 H N 1.915 121.165 119.070 0.300 0.000 2.668 189 H HA 0.111 4.667 4.556 -0.000 0.000 0.303 189 H C 0.965 176.543 175.328 0.416 0.000 1.074 189 H CA 0.241 56.458 56.048 0.281 0.000 1.406 189 H CB 1.602 31.498 29.762 0.223 0.000 1.442 189 H HN 0.879 nan 8.280 nan 0.000 0.482 190 G N 3.055 112.099 108.800 0.406 0.000 2.442 190 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 190 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 190 G C 0.580 175.729 174.900 0.416 0.000 1.141 190 G CA 1.152 46.460 45.100 0.347 0.000 0.763 190 G HN 0.768 nan 8.290 nan 0.000 0.554 191 C N -5.129 114.406 119.300 0.392 0.000 3.275 191 C HA 0.494 4.954 4.460 -0.000 0.000 0.340 191 C C 0.293 175.481 174.990 0.329 0.000 1.366 191 C CA -1.091 58.141 59.018 0.358 0.000 1.227 191 C CB 0.580 28.479 27.740 0.265 0.000 1.512 191 C HN 0.881 nan 8.230 nan 0.000 0.461 192 C N 2.259 121.710 119.300 0.251 0.000 3.112 192 C HA -0.125 4.335 4.460 -0.000 0.000 0.265 192 C C 0.568 175.646 174.990 0.146 0.000 1.283 192 C CA 1.118 60.219 59.018 0.138 0.000 2.378 192 C CB -3.175 24.568 27.740 0.005 0.000 1.500 192 C HN 1.209 nan 8.230 nan 0.000 0.483 193 H N 2.340 121.447 119.070 0.061 0.000 3.157 193 H HA 0.051 4.607 4.556 0.000 0.000 0.299 193 H C 0.530 175.796 175.328 -0.104 0.000 0.961 193 H CA 1.061 57.045 56.048 -0.107 0.000 1.428 193 H CB 0.468 30.130 29.762 -0.166 0.000 1.459 193 H HN 0.727 nan 8.280 nan 0.000 0.566 194 N N 7.246 125.702 118.700 -0.407 0.000 2.426 194 N HA 0.123 4.863 4.740 -0.000 0.000 0.275 194 N C -1.948 173.298 175.510 -0.441 0.000 1.019 194 N CA -2.242 50.678 53.050 -0.217 0.000 0.941 194 N CB 1.626 40.095 38.487 -0.030 0.000 1.123 194 N HN 0.377 nan 8.380 nan 0.000 0.486 195 P HA 0.019 nan 4.420 nan 0.000 0.239 195 P C 1.006 178.270 177.300 -0.061 0.000 1.188 195 P CA 0.607 63.592 63.100 -0.191 0.000 0.794 195 P CB 0.227 31.804 31.700 -0.206 0.000 0.937 196 T N -2.777 111.789 114.554 0.020 0.000 2.684 196 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 196 T C 1.886 176.536 174.700 -0.083 0.000 1.036 196 T CA 2.137 64.162 62.100 -0.125 0.000 1.148 196 T CB -1.498 67.239 68.868 -0.218 0.000 0.863 196 T HN 0.231 nan 8.240 nan 0.000 0.436 197 G N 1.434 110.229 108.800 -0.007 0.000 2.217 197 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.246 197 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.246 197 G C 0.309 174.992 174.900 -0.362 0.000 0.990 197 G CA 0.102 45.133 45.100 -0.114 0.000 0.627 197 G HN 1.362 nan 8.290 nan 0.000 0.522 198 A N 0.342 122.940 122.820 -0.370 0.000 2.366 198 A HA 0.671 4.991 4.320 -0.000 0.000 0.272 198 A C 0.274 177.899 177.584 0.067 0.000 1.135 198 A CA 0.067 52.002 52.037 -0.170 0.000 0.804 198 A CB 0.330 19.322 19.000 -0.013 0.000 1.064 198 A HN 0.395 nan 8.150 nan 0.000 0.499 199 N N 0.915 119.663 118.700 0.079 0.000 2.405 199 N HA 0.508 5.248 4.740 -0.000 0.000 0.285 199 N C -1.133 174.402 175.510 0.042 0.000 1.262 199 N CA -0.553 52.587 53.050 0.149 0.000 0.773 199 N CB 1.486 40.092 38.487 0.198 0.000 1.490 199 N HN 0.547 nan 8.380 nan 0.000 0.486 200 L N 0.850 122.089 121.223 0.026 0.000 2.375 200 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 200 L C 1.255 178.118 176.870 -0.011 0.000 1.107 200 L CA -0.586 54.138 54.840 -0.194 0.000 0.806 200 L CB 0.979 42.667 42.059 -0.619 0.000 1.146 200 L HN 0.627 nan 8.230 nan 0.000 0.447 201 T N -1.147 113.356 114.554 -0.084 0.000 2.874 201 T HA 0.189 4.539 4.350 -0.000 0.000 0.281 201 T C 0.924 175.744 174.700 0.201 0.000 0.994 201 T CA -0.778 61.355 62.100 0.055 0.000 1.015 201 T CB 1.276 70.127 68.868 -0.029 0.000 1.028 201 T HN 0.416 nan 8.240 nan 0.000 0.523 202 L N 0.571 121.931 121.223 0.228 0.000 2.127 202 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 202 L C 2.136 179.121 176.870 0.192 0.000 1.089 202 L CA 1.835 56.829 54.840 0.257 0.000 0.757 202 L CB -1.011 41.118 42.059 0.118 0.000 0.899 202 L HN 0.744 nan 8.230 nan 0.000 0.434 203 D N -1.179 119.270 120.400 0.082 0.000 2.144 203 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 203 D C 2.069 178.373 176.300 0.006 0.000 0.978 203 D CA 1.060 55.085 54.000 0.041 0.000 0.833 203 D CB 0.138 40.939 40.800 0.002 0.000 0.961 203 D HN 0.541 nan 8.370 nan 0.000 0.470 204 Q N -0.808 118.903 119.800 -0.147 0.000 2.172 204 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 204 Q C 2.053 177.997 176.000 -0.094 0.000 0.964 204 Q CA 0.839 56.375 55.803 -0.444 0.000 0.855 204 Q CB -0.047 28.028 28.738 -1.104 0.000 0.918 204 Q HN 0.403 nan 8.270 nan 0.000 0.444 205 W N 0.545 121.830 121.300 -0.025 0.000 2.358 205 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 205 W C 2.483 179.045 176.519 0.071 0.000 1.208 205 W CA 1.046 58.424 57.345 0.055 0.000 1.274 205 W CB -0.161 29.323 29.460 0.041 0.000 1.138 205 W HN 0.148 nan 8.180 nan 0.000 0.515 206 A N 0.272 123.266 122.820 0.290 0.000 1.908 206 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 206 A C 1.735 179.418 177.584 0.165 0.000 1.181 206 A CA 1.960 54.109 52.037 0.187 0.000 0.627 206 A CB -0.727 18.350 19.000 0.128 0.000 0.818 206 A HN 0.397 nan 8.150 nan 0.000 0.445 207 E N -0.532 119.781 120.200 0.189 0.000 2.107 207 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 207 E C 1.815 178.508 176.600 0.155 0.000 0.982 207 E CA 0.780 57.290 56.400 0.184 0.000 0.809 207 E CB -0.155 29.719 29.700 0.291 0.000 0.756 207 E HN 0.505 nan 8.360 nan 0.000 0.459 208 I N 1.243 121.940 120.570 0.211 0.000 2.286 208 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 208 I C 2.454 178.632 176.117 0.101 0.000 1.115 208 I CA 1.009 62.381 61.300 0.119 0.000 1.392 208 I CB -1.333 36.735 38.000 0.114 0.000 1.065 208 I HN 0.021 nan 8.210 nan 0.000 0.418 209 A N 0.529 123.442 122.820 0.155 0.000 1.877 209 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 209 A C 2.579 180.201 177.584 0.064 0.000 1.186 209 A CA 2.199 54.308 52.037 0.120 0.000 0.620 209 A CB -0.777 18.301 19.000 0.131 0.000 0.822 209 A HN 0.443 nan 8.150 nan 0.000 0.443 210 S N 0.080 115.815 115.700 0.058 0.000 2.359 210 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 210 S C 1.804 176.404 174.600 0.001 0.000 1.035 210 S CA 1.584 59.801 58.200 0.029 0.000 1.018 210 S CB -0.564 62.654 63.200 0.030 0.000 0.876 210 S HN 0.543 nan 8.310 nan 0.000 0.448 211 I N 1.372 121.933 120.570 -0.016 0.000 2.286 211 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 211 I C 2.066 178.146 176.117 -0.061 0.000 1.115 211 I CA 1.104 62.369 61.300 -0.059 0.000 1.392 211 I CB -0.392 37.544 38.000 -0.107 0.000 1.065 211 I HN 0.233 nan 8.210 nan 0.000 0.418 212 L N 0.154 121.355 121.223 -0.037 0.000 2.109 212 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 212 L C 2.462 179.322 176.870 -0.017 0.000 1.086 212 L CA 1.312 56.133 54.840 -0.032 0.000 0.760 212 L CB -0.522 41.539 42.059 0.002 0.000 0.910 212 L HN 0.259 nan 8.230 nan 0.000 0.437 213 E N 0.240 120.438 120.200 -0.003 0.000 2.051 213 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 213 E C 2.123 178.718 176.600 -0.010 0.000 0.991 213 E CA 1.162 57.562 56.400 0.000 0.000 0.799 213 E CB -0.039 29.666 29.700 0.008 0.000 0.748 213 E HN 0.302 nan 8.360 nan 0.000 0.449 214 K N 0.569 120.959 120.400 -0.017 0.000 2.009 214 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 214 K C 2.300 178.883 176.600 -0.029 0.000 1.049 214 K CA 2.116 58.390 56.287 -0.022 0.000 0.929 214 K CB -0.201 32.281 32.500 -0.030 0.000 0.714 214 K HN 0.230 nan 8.250 nan 0.000 0.440 215 T N -3.225 111.303 114.554 -0.044 0.000 3.023 215 T HA 0.101 4.451 4.350 -0.000 0.000 0.266 215 T C 1.339 176.018 174.700 -0.034 0.000 1.093 215 T CA 0.803 62.873 62.100 -0.051 0.000 1.129 215 T CB -0.176 68.635 68.868 -0.094 0.000 0.899 215 T HN 0.469 nan 8.240 nan 0.000 0.491 216 G N 1.429 110.214 108.800 -0.026 0.000 2.176 216 G HA2 0.008 3.968 3.960 -0.000 0.000 0.252 216 G HA3 0.008 3.968 3.960 -0.000 0.000 0.252 216 G C 0.190 175.085 174.900 -0.008 0.000 1.024 216 G CA 0.002 45.095 45.100 -0.011 0.000 0.755 216 G HN 1.166 nan 8.290 nan 0.000 0.507 217 A N -0.792 122.014 122.820 -0.024 0.000 2.322 217 A HA 0.785 5.105 4.320 -0.000 0.000 0.269 217 A C 0.233 177.821 177.584 0.006 0.000 1.094 217 A CA -0.241 51.786 52.037 -0.017 0.000 0.807 217 A CB 1.023 19.980 19.000 -0.071 0.000 1.047 217 A HN 1.450 nan 8.150 nan 0.000 0.487 218 L N 3.594 124.835 121.223 0.029 0.000 2.257 218 L HA 0.487 4.827 4.340 -0.000 0.000 0.290 218 L C -2.195 174.706 176.870 0.052 0.000 1.044 218 L CA -1.823 53.041 54.840 0.039 0.000 0.810 218 L CB 1.265 43.351 42.059 0.045 0.000 1.193 218 L HN 0.429 nan 8.230 nan 0.000 0.425 219 P HA 0.185 nan 4.420 nan 0.000 0.293 219 P C -1.275 176.073 177.300 0.079 0.000 1.300 219 P CA -0.561 62.586 63.100 0.079 0.000 0.792 219 P CB 1.637 33.395 31.700 0.097 0.000 0.925 220 L N 5.544 126.818 121.223 0.086 0.000 2.294 220 L HA 0.446 4.785 4.340 -0.000 0.000 0.283 220 L C -0.644 176.271 176.870 0.076 0.000 1.015 220 L CA -0.632 54.247 54.840 0.065 0.000 0.831 220 L CB 0.302 42.389 42.059 0.046 0.000 1.217 220 L HN 0.233 nan 8.230 nan 0.000 0.420 221 I N 4.553 125.169 120.570 0.077 0.000 2.304 221 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 221 I C -0.238 175.908 176.117 0.049 0.000 1.018 221 I CA -0.371 60.986 61.300 0.096 0.000 1.260 221 I CB 1.117 39.174 38.000 0.095 0.000 1.390 221 I HN 0.536 nan 8.210 nan 0.000 0.475 222 D N 7.691 128.105 120.400 0.022 0.000 2.411 222 D HA 0.186 4.826 4.640 -0.000 0.000 0.225 222 D C -0.961 175.345 176.300 0.009 0.000 1.156 222 D CA -0.355 53.629 54.000 -0.026 0.000 0.874 222 D CB 1.004 41.728 40.800 -0.127 0.000 1.034 222 D HN 0.214 nan 8.370 nan 0.000 0.502 223 L N 4.089 125.319 121.223 0.013 0.000 2.321 223 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 223 L C 0.614 177.470 176.870 -0.024 0.000 1.050 223 L CA -0.194 54.667 54.840 0.036 0.000 0.893 223 L CB 0.962 43.045 42.059 0.040 0.000 1.272 223 L HN 0.459 nan 8.230 nan 0.000 0.435 224 A N 3.621 126.388 122.820 -0.088 0.000 2.324 224 A HA 0.222 4.542 4.320 -0.000 0.000 0.220 224 A C 0.284 177.587 177.584 -0.468 0.000 1.209 224 A CA 0.255 52.096 52.037 -0.326 0.000 0.918 224 A CB 0.105 18.762 19.000 -0.572 0.000 0.959 224 A HN 0.586 nan 8.150 nan 0.000 0.507 225 Y N 0.373 120.706 120.300 0.054 0.000 2.699 225 Y HA 0.318 4.867 4.550 -0.000 0.000 0.282 225 Y C 0.556 176.626 175.900 0.283 0.000 1.058 225 Y CA -0.726 57.445 58.100 0.118 0.000 1.194 225 Y CB 0.085 38.547 38.460 0.004 0.000 1.193 225 Y HN 0.343 nan 8.280 nan 0.000 0.562 226 Q N 0.893 120.878 119.800 0.308 0.000 2.263 226 Q HA 0.345 4.685 4.340 -0.000 0.000 0.270 226 Q C 1.029 177.148 176.000 0.198 0.000 1.104 226 Q CA 1.305 57.242 55.803 0.224 0.000 0.909 226 Q CB 0.129 28.960 28.738 0.156 0.000 1.214 226 Q HN 0.836 nan 8.270 nan 0.000 0.400 227 G N 3.299 112.163 108.800 0.107 0.000 2.231 227 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 227 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 227 G C 0.100 174.872 174.900 -0.212 0.000 0.996 227 G CA -0.082 44.945 45.100 -0.122 0.000 0.645 227 G HN 0.642 nan 8.290 nan 0.000 0.498 228 F N 1.692 121.647 119.950 0.007 0.000 2.749 228 F HA 0.423 4.950 4.527 -0.000 0.000 0.300 228 F C 2.252 178.046 175.800 -0.011 0.000 1.103 228 F CA 0.890 58.884 58.000 -0.011 0.000 1.342 228 F CB 0.423 39.442 39.000 0.032 0.000 1.098 228 F HN 0.315 nan 8.300 nan 0.000 0.586 229 G N -0.304 108.598 108.800 0.170 0.000 2.549 229 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.219 229 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.219 229 G C 0.914 175.851 174.900 0.061 0.000 1.677 229 G CA 0.364 45.535 45.100 0.119 0.000 0.929 229 G HN 0.133 nan 8.290 nan 0.000 0.549 230 D N 0.319 120.745 120.400 0.044 0.000 2.433 230 D HA 0.364 5.003 4.640 -0.000 0.000 0.211 230 D C 1.018 177.303 176.300 -0.024 0.000 1.114 230 D CA 0.869 54.877 54.000 0.013 0.000 0.837 230 D CB 1.872 42.688 40.800 0.028 0.000 0.984 230 D HN 0.561 nan 8.370 nan 0.000 0.505 234 E N 1.314 121.494 120.200 -0.034 0.000 2.047 234 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 234 E C 1.602 178.188 176.600 -0.024 0.000 0.987 234 E CA 1.653 58.038 56.400 -0.025 0.000 0.799 234 E CB 0.107 29.790 29.700 -0.028 0.000 0.752 234 E HN 0.430 nan 8.360 nan 0.000 0.449 235 E N 1.135 121.323 120.200 -0.020 0.000 2.085 235 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 235 E C 1.697 178.299 176.600 0.003 0.000 0.994 235 E CA 1.333 57.728 56.400 -0.008 0.000 0.801 235 E CB -0.170 29.530 29.700 0.001 0.000 0.743 235 E HN 0.186 nan 8.360 nan 0.000 0.453 236 D N -0.290 120.120 120.400 0.018 0.000 2.219 236 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 236 D C 1.383 177.690 176.300 0.011 0.000 0.970 236 D CA 1.284 55.314 54.000 0.050 0.000 0.851 236 D CB -0.144 40.708 40.800 0.086 0.000 0.943 236 D HN 0.231 nan 8.370 nan 0.000 0.488 237 A N 0.098 122.905 122.820 -0.021 0.000 2.275 237 A HA 0.411 4.731 4.320 -0.000 0.000 0.212 237 A C 2.085 179.592 177.584 -0.128 0.000 1.201 237 A CA 0.826 52.826 52.037 -0.061 0.000 0.843 237 A CB -0.131 18.849 19.000 -0.033 0.000 0.873 237 A HN 0.146 nan 8.150 nan 0.000 0.492 238 A N 0.139 122.882 122.820 -0.127 0.000 1.883 238 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 238 A C 2.325 179.712 177.584 -0.328 0.000 1.186 238 A CA 1.970 53.910 52.037 -0.162 0.000 0.624 238 A CB -1.251 17.691 19.000 -0.098 0.000 0.822 238 A HN 0.677 nan 8.150 nan 0.000 0.444 239 G N -1.211 107.241 108.800 -0.581 0.000 2.421 239 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 239 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 239 G C 1.574 175.876 174.900 -0.996 0.000 1.171 239 G CA 1.642 45.930 45.100 -1.353 0.000 0.775 239 G HN 0.435 nan 8.290 nan 0.000 0.543 240 T N 0.650 114.826 114.554 -0.630 0.000 2.759 240 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 240 T C 2.451 177.017 174.700 -0.223 0.000 1.042 240 T CA 1.207 63.100 62.100 -0.345 0.000 1.140 240 T CB -0.134 68.624 68.868 -0.183 0.000 0.864 240 T HN 0.270 nan 8.240 nan 0.000 0.455 241 R N 0.224 120.602 120.500 -0.203 0.000 2.148 241 R HA 0.188 4.528 4.340 -0.000 0.000 0.223 241 R C 2.413 178.648 176.300 -0.107 0.000 1.088 241 R CA 0.552 56.577 56.100 -0.124 0.000 0.985 241 R CB -0.339 29.903 30.300 -0.097 0.000 0.880 241 R HN 0.339 nan 8.270 nan 0.000 0.451 242 L N 0.622 121.757 121.223 -0.147 0.000 2.072 242 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 242 L C 1.876 178.725 176.870 -0.035 0.000 1.079 242 L CA 1.033 55.827 54.840 -0.076 0.000 0.752 242 L CB -0.015 42.006 42.059 -0.063 0.000 0.906 242 L HN 0.098 nan 8.230 nan 0.000 0.436 243 I N 0.556 121.091 120.570 -0.058 0.000 2.226 243 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 243 I C 2.822 178.940 176.117 0.001 0.000 1.100 243 I CA 1.500 62.806 61.300 0.010 0.000 1.374 243 I CB -1.761 36.254 38.000 0.025 0.000 1.057 243 I HN 0.320 nan 8.210 nan 0.000 0.413 244 A N 0.994 123.798 122.820 -0.027 0.000 1.969 244 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 244 A C 2.509 180.087 177.584 -0.010 0.000 1.169 244 A CA 2.083 54.110 52.037 -0.017 0.000 0.635 244 A CB -0.659 18.324 19.000 -0.030 0.000 0.810 244 A HN 0.564 nan 8.150 nan 0.000 0.445 245 S N -0.471 115.221 115.700 -0.014 0.000 2.414 245 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 245 S C 1.875 176.478 174.600 0.004 0.000 1.022 245 S CA 0.862 59.058 58.200 -0.007 0.000 0.958 245 S CB -0.252 62.941 63.200 -0.011 0.000 0.797 245 S HN 0.639 nan 8.310 nan 0.000 0.493 246 R N -0.059 120.447 120.500 0.012 0.000 2.206 246 R HA 0.352 4.692 4.340 -0.000 0.000 0.198 246 R C -0.240 176.073 176.300 0.022 0.000 0.986 246 R CA 0.191 56.303 56.100 0.020 0.000 1.029 246 R CB 0.113 30.432 30.300 0.032 0.000 0.966 246 R HN 0.357 nan 8.270 nan 0.000 0.487 247 I N 3.321 123.905 120.570 0.023 0.000 2.336 247 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 247 I C -1.415 174.712 176.117 0.017 0.000 0.991 247 I CA -2.886 58.428 61.300 0.024 0.000 1.227 247 I CB 1.249 39.269 38.000 0.034 0.000 1.366 247 I HN -0.145 nan 8.210 nan 0.000 0.466 248 P HA -0.078 nan 4.420 nan 0.000 0.217 248 P C 0.040 177.347 177.300 0.012 0.000 1.150 248 P CA 1.216 64.323 63.100 0.011 0.000 0.832 248 P CB 0.744 32.450 31.700 0.010 0.000 0.787 249 E N -0.176 120.034 120.200 0.016 0.000 2.165 249 E HA 0.492 4.842 4.350 -0.000 0.000 0.266 249 E C -1.162 175.452 176.600 0.024 0.000 0.889 249 E CA -0.727 55.684 56.400 0.018 0.000 0.756 249 E CB 2.522 32.234 29.700 0.019 0.000 1.131 249 E HN -0.186 nan 8.360 nan 0.000 0.411 250 V N 3.586 123.514 119.914 0.023 0.000 2.808 250 V HA 0.336 4.456 4.120 -0.000 0.000 0.308 250 V C -1.151 174.960 176.094 0.028 0.000 1.099 250 V CA -0.874 61.443 62.300 0.029 0.000 0.920 250 V CB 1.957 33.794 31.823 0.024 0.000 1.014 250 V HN 0.491 nan 8.190 nan 0.000 0.425 251 L N 5.019 126.263 121.223 0.035 0.000 2.313 251 L HA 0.644 4.984 4.340 -0.000 0.000 0.283 251 L C -0.483 176.408 176.870 0.034 0.000 1.013 251 L CA -0.073 54.788 54.840 0.034 0.000 0.816 251 L CB 1.475 43.558 42.059 0.040 0.000 1.236 251 L HN 0.487 nan 8.230 nan 0.000 0.419 252 I N 3.112 123.698 120.570 0.026 0.000 2.418 252 I HA 0.557 4.727 4.170 -0.000 0.000 0.287 252 I C -0.201 175.930 176.117 0.024 0.000 1.008 252 I CA -0.647 60.666 61.300 0.022 0.000 1.104 252 I CB 1.943 39.948 38.000 0.008 0.000 1.264 252 I HN 0.663 nan 8.210 nan 0.000 0.438 253 A N 5.728 128.564 122.820 0.026 0.000 2.322 253 A HA 0.812 5.131 4.320 -0.000 0.000 0.327 253 A C 0.001 177.594 177.584 0.014 0.000 1.394 253 A CA -0.410 51.645 52.037 0.031 0.000 0.921 253 A CB 0.422 19.449 19.000 0.044 0.000 1.153 253 A HN 0.751 nan 8.150 nan 0.000 0.523 254 A N 2.092 124.919 122.820 0.013 0.000 2.301 254 A HA 0.722 5.042 4.320 -0.000 0.000 0.312 254 A C 0.352 177.939 177.584 0.004 0.000 1.182 254 A CA -0.280 51.759 52.037 0.003 0.000 0.826 254 A CB 0.825 19.825 19.000 -0.000 0.000 1.134 254 A HN 1.029 nan 8.150 nan 0.000 0.501 255 S N 0.452 116.139 115.700 -0.023 0.000 2.501 255 S HA 0.397 4.867 4.470 -0.000 0.000 0.301 255 S C 0.228 174.837 174.600 0.014 0.000 1.096 255 S CA -0.567 57.611 58.200 -0.036 0.000 1.063 255 S CB 0.886 64.005 63.200 -0.134 0.000 1.042 255 S HN 0.743 nan 8.310 nan 0.000 0.494 256 C N 2.903 122.216 119.300 0.023 0.000 3.038 256 C HA 0.262 4.722 4.460 -0.000 0.000 0.279 256 C C 2.480 177.496 174.990 0.043 0.000 1.276 256 C CA -0.218 58.858 59.018 0.096 0.000 1.697 256 C CB -1.320 26.363 27.740 -0.096 0.000 2.032 256 C HN 0.908 nan 8.230 nan 0.000 0.636 257 S N 2.088 117.737 115.700 -0.084 0.000 2.359 257 S HA -0.204 4.266 4.470 -0.000 0.000 0.222 257 S C 1.896 176.177 174.600 -0.531 0.000 1.038 257 S CA 1.790 59.837 58.200 -0.253 0.000 1.051 257 S CB -0.064 63.035 63.200 -0.168 0.000 0.944 257 S HN 0.632 nan 8.310 nan 0.000 0.433 258 K N 1.988 122.176 120.400 -0.353 0.000 2.021 258 K HA 0.057 4.377 4.320 -0.000 0.000 0.205 258 K C 1.668 178.424 176.600 0.260 0.000 1.047 258 K CA 1.155 57.310 56.287 -0.220 0.000 0.943 258 K CB -0.348 32.003 32.500 -0.249 0.000 0.725 258 K HN 0.398 nan 8.250 nan 0.000 0.439 259 N N 0.151 119.111 118.700 0.434 0.000 2.609 259 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 259 N C 0.546 176.212 175.510 0.261 0.000 1.157 259 N CA 1.070 54.390 53.050 0.449 0.000 0.918 259 N CB -0.138 38.586 38.487 0.394 0.000 0.978 259 N HN 0.182 nan 8.380 nan 0.000 0.448 260 F N -1.119 118.957 119.950 0.209 0.000 2.817 260 F HA 0.384 4.911 4.527 -0.000 0.000 0.333 260 F C 1.565 177.398 175.800 0.055 0.000 1.085 260 F CA 0.052 58.127 58.000 0.126 0.000 1.170 260 F CB 0.537 39.474 39.000 -0.106 0.000 1.066 260 F HN 0.134 nan 8.300 nan 0.000 0.564 261 G N 2.311 111.177 108.800 0.111 0.000 2.225 261 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.267 261 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.267 261 G C 0.532 175.455 174.900 0.038 0.000 1.024 261 G CA 0.636 45.756 45.100 0.033 0.000 0.784 261 G HN 0.603 nan 8.290 nan 0.000 0.507 262 I N -3.581 116.945 120.570 -0.074 0.000 3.517 262 I HA 0.438 4.608 4.170 -0.000 0.000 0.346 262 I C 1.665 177.795 176.117 0.021 0.000 1.510 262 I CA -1.229 60.085 61.300 0.023 0.000 1.090 262 I CB -0.392 37.603 38.000 -0.008 0.000 1.506 262 I HN 0.032 nan 8.210 nan 0.000 0.477 263 Y N 2.680 123.036 120.300 0.093 0.000 1.997 263 Y HA -0.367 4.183 4.550 -0.000 0.000 0.265 263 Y C 2.872 178.800 175.900 0.048 0.000 1.193 263 Y CA 2.666 60.809 58.100 0.072 0.000 1.106 263 Y CB -0.768 37.743 38.460 0.085 0.000 0.940 263 Y HN 0.436 nan 8.280 nan 0.000 0.494 264 R N 0.422 121.064 120.500 0.237 0.000 2.285 264 R HA -0.091 4.249 4.340 -0.000 0.000 0.213 264 R C 1.337 177.679 176.300 0.070 0.000 1.068 264 R CA 1.405 57.580 56.100 0.125 0.000 1.004 264 R CB -0.383 29.978 30.300 0.102 0.000 0.873 264 R HN 0.321 nan 8.270 nan 0.000 0.467 265 E N 1.277 121.515 120.200 0.063 0.000 2.208 265 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 265 E C -0.110 176.480 176.600 -0.016 0.000 0.988 265 E CA 0.280 56.696 56.400 0.025 0.000 0.828 265 E CB 0.041 29.754 29.700 0.021 0.000 0.763 265 E HN 0.191 nan 8.360 nan 0.000 0.478 266 R N 0.387 120.881 120.500 -0.010 0.000 2.958 266 R HA -0.087 4.253 4.340 -0.000 0.000 0.277 266 R C -0.891 175.367 176.300 -0.070 0.000 0.940 266 R CA 0.426 56.510 56.100 -0.027 0.000 0.664 266 R CB -3.207 27.071 30.300 -0.037 0.000 1.551 266 R HN 0.021 nan 8.270 nan 0.000 0.455 267 T N -0.032 114.478 114.554 -0.074 0.000 2.840 267 T HA 0.802 5.152 4.350 -0.000 0.000 0.287 267 T C 0.553 175.248 174.700 -0.009 0.000 0.991 267 T CA 0.043 62.081 62.100 -0.104 0.000 0.964 267 T CB 2.314 71.061 68.868 -0.203 0.000 0.954 267 T HN 0.632 nan 8.240 nan 0.000 0.438 268 G N 0.521 109.358 108.800 0.063 0.000 2.606 268 G HA2 0.688 4.648 3.960 -0.000 0.000 0.300 268 G HA3 0.688 4.648 3.960 -0.000 0.000 0.300 268 G C -1.275 173.737 174.900 0.187 0.000 1.360 268 G CA -0.412 44.754 45.100 0.109 0.000 0.783 268 G HN 1.249 nan 8.290 nan 0.000 0.484 269 C N -0.905 118.469 119.300 0.123 0.000 3.241 269 C HA 0.787 5.247 4.460 -0.000 0.000 0.348 269 C C -0.939 174.089 174.990 0.063 0.000 1.180 269 C CA -1.012 58.077 59.018 0.119 0.000 1.273 269 C CB 0.757 28.553 27.740 0.092 0.000 1.620 269 C HN 0.974 nan 8.230 nan 0.000 0.510 270 L N 3.149 124.414 121.223 0.070 0.000 2.272 270 L HA 0.647 4.987 4.340 -0.000 0.000 0.289 270 L C -0.987 175.904 176.870 0.035 0.000 1.032 270 L CA -0.632 54.239 54.840 0.053 0.000 0.810 270 L CB 1.206 43.305 42.059 0.066 0.000 1.205 270 L HN 0.805 nan 8.230 nan 0.000 0.422 271 L N 4.999 126.235 121.223 0.020 0.000 2.313 271 L HA 0.544 4.884 4.340 -0.000 0.000 0.283 271 L C -0.020 176.859 176.870 0.016 0.000 1.013 271 L CA -0.493 54.352 54.840 0.009 0.000 0.816 271 L CB 1.797 43.850 42.059 -0.008 0.000 1.236 271 L HN 0.669 nan 8.230 nan 0.000 0.419 272 A N 5.007 127.837 122.820 0.017 0.000 2.316 272 A HA 0.610 4.930 4.320 -0.000 0.000 0.324 272 A C -0.795 176.796 177.584 0.013 0.000 1.375 272 A CA -0.512 51.537 52.037 0.019 0.000 0.882 272 A CB 0.329 19.343 19.000 0.024 0.000 1.152 272 A HN 0.482 nan 8.150 nan 0.000 0.512 273 L N 2.838 124.067 121.223 0.011 0.000 2.283 273 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 273 L C 0.072 176.947 176.870 0.010 0.000 1.073 273 L CA 0.176 55.020 54.840 0.007 0.000 0.822 273 L CB 0.183 42.244 42.059 0.004 0.000 1.186 273 L HN 0.717 nan 8.230 nan 0.000 0.436 274 C N 1.126 120.431 119.300 0.008 0.000 2.407 274 C HA 0.678 5.138 4.460 -0.000 0.000 0.366 274 C C 1.774 176.767 174.990 0.006 0.000 1.213 274 C CA -0.386 58.637 59.018 0.008 0.000 2.011 274 C CB 1.322 29.067 27.740 0.008 0.000 2.306 274 C HN 0.941 nan 8.230 nan 0.000 0.527 275 A N 0.182 123.006 122.820 0.006 0.000 1.970 275 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 275 A C 0.302 177.888 177.584 0.004 0.000 1.170 275 A CA 1.575 53.615 52.037 0.005 0.000 0.645 275 A CB -0.422 18.581 19.000 0.005 0.000 0.816 275 A HN 1.010 nan 8.150 nan 0.000 0.447 276 D N -4.876 115.526 120.400 0.003 0.000 2.599 276 D HA 0.565 5.205 4.640 -0.000 0.000 0.252 276 D C 0.446 176.748 176.300 0.002 0.000 1.232 276 D CA -0.092 53.910 54.000 0.002 0.000 0.819 276 D CB 0.955 41.756 40.800 0.001 0.000 1.401 276 D HN 0.007 nan 8.370 nan 0.000 0.429 277 A N 0.559 123.380 122.820 0.002 0.000 1.940 277 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 277 A C 2.166 179.751 177.584 0.002 0.000 1.176 277 A CA 2.473 54.511 52.037 0.002 0.000 0.631 277 A CB -1.342 17.659 19.000 0.002 0.000 0.814 277 A HN 0.770 nan 8.150 nan 0.000 0.446 278 A N -1.061 121.759 122.820 0.000 0.000 1.902 278 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 278 A C 2.297 179.879 177.584 -0.002 0.000 1.181 278 A CA 2.313 54.349 52.037 -0.002 0.000 0.623 278 A CB -1.181 17.817 19.000 -0.003 0.000 0.818 278 A HN 0.452 nan 8.150 nan 0.000 0.443 279 T N -0.961 113.593 114.554 -0.000 0.000 2.857 279 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 279 T C 2.060 176.761 174.700 0.003 0.000 1.048 279 T CA 1.070 63.170 62.100 0.000 0.000 1.139 279 T CB -0.213 68.656 68.868 0.002 0.000 0.874 279 T HN 0.466 nan 8.240 nan 0.000 0.455 280 R N 1.083 121.586 120.500 0.004 0.000 2.091 280 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 280 R C 2.106 178.410 176.300 0.007 0.000 1.136 280 R CA 1.332 57.436 56.100 0.007 0.000 0.959 280 R CB -0.120 30.183 30.300 0.007 0.000 0.856 280 R HN 0.304 nan 8.270 nan 0.000 0.437 281 E N 0.661 120.864 120.200 0.004 0.000 2.153 281 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 281 E C 1.957 178.557 176.600 -0.000 0.000 0.988 281 E CA 0.697 57.099 56.400 0.004 0.000 0.811 281 E CB -0.237 29.463 29.700 0.001 0.000 0.746 281 E HN 0.213 nan 8.360 nan 0.000 0.466 282 L N 0.600 121.821 121.223 -0.004 0.000 2.072 282 L HA -0.016 4.324 4.340 -0.000 0.000 0.205 282 L C 2.213 179.080 176.870 -0.005 0.000 1.079 282 L CA 1.649 56.482 54.840 -0.011 0.000 0.752 282 L CB -0.862 41.189 42.059 -0.013 0.000 0.906 282 L HN 0.044 nan 8.230 nan 0.000 0.436 283 A N -1.421 121.402 122.820 0.005 0.000 1.898 283 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 283 A C 2.231 179.829 177.584 0.024 0.000 1.181 283 A CA 1.541 53.587 52.037 0.015 0.000 0.620 283 A CB -0.545 18.465 19.000 0.017 0.000 0.819 283 A HN 0.464 nan 8.150 nan 0.000 0.442 284 Q N 0.049 119.862 119.800 0.022 0.000 2.050 284 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 284 Q C 1.946 177.967 176.000 0.035 0.000 0.980 284 Q CA 2.279 58.100 55.803 0.030 0.000 0.840 284 Q CB -1.013 27.741 28.738 0.026 0.000 0.898 284 Q HN 0.488 nan 8.270 nan 0.000 0.424 285 G N -0.220 108.593 108.800 0.023 0.000 2.418 285 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 285 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 285 G C 1.467 176.396 174.900 0.050 0.000 1.158 285 G CA 0.979 46.093 45.100 0.024 0.000 0.771 285 G HN 0.531 nan 8.290 nan 0.000 0.545 286 A N 0.423 123.265 122.820 0.036 0.000 1.930 286 A HA 0.101 4.420 4.320 -0.000 0.000 0.217 286 A C 2.455 180.121 177.584 0.137 0.000 1.175 286 A CA 1.702 53.784 52.037 0.076 0.000 0.627 286 A CB -0.314 18.706 19.000 0.033 0.000 0.815 286 A HN 0.384 nan 8.150 nan 0.000 0.443 287 M N -0.449 119.201 119.600 0.084 0.000 2.086 287 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 287 M C 2.550 178.883 176.300 0.054 0.000 1.067 287 M CA 1.548 56.888 55.300 0.067 0.000 1.116 287 M CB -0.420 32.213 32.600 0.056 0.000 1.348 287 M HN 0.447 nan 8.290 nan 0.000 0.407 288 A N -0.007 122.849 122.820 0.060 0.000 1.908 288 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 288 A C 2.031 179.624 177.584 0.014 0.000 1.181 288 A CA 1.585 53.640 52.037 0.030 0.000 0.627 288 A CB -1.085 17.938 19.000 0.039 0.000 0.818 288 A HN 0.541 nan 8.150 nan 0.000 0.445 289 F N 0.039 119.943 119.950 -0.077 0.000 2.102 289 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 289 F C 1.822 177.553 175.800 -0.115 0.000 1.105 289 F CA 1.548 59.493 58.000 -0.091 0.000 1.239 289 F CB -0.305 38.657 39.000 -0.064 0.000 0.991 289 F HN 0.159 nan 8.300 nan 0.000 0.474 290 L N 0.909 122.083 121.223 -0.081 0.000 2.042 290 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 290 L C 2.198 178.862 176.870 -0.344 0.000 1.076 290 L CA 1.610 56.334 54.840 -0.194 0.000 0.749 290 L CB -1.592 40.447 42.059 -0.034 0.000 0.893 290 L HN 0.154 nan 8.230 nan 0.000 0.432 291 N N -0.514 118.000 118.700 -0.311 0.000 2.084 291 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 291 N C 2.030 177.186 175.510 -0.590 0.000 1.030 291 N CA 1.144 53.895 53.050 -0.498 0.000 0.849 291 N CB -0.200 38.161 38.487 -0.210 0.000 1.012 291 N HN 0.224 nan 8.380 nan 0.000 0.423 292 R N 0.414 120.652 120.500 -0.437 0.000 2.105 292 R HA -0.071 4.269 4.340 -0.000 0.000 0.239 292 R C 1.020 177.058 176.300 -0.437 0.000 1.135 292 R CA 1.207 57.051 56.100 -0.427 0.000 0.967 292 R CB 0.100 30.174 30.300 -0.375 0.000 0.861 292 R HN 0.255 nan 8.270 nan 0.000 0.442 293 Q N -0.976 118.504 119.800 -0.534 0.000 2.444 293 Q HA 0.025 4.365 4.340 -0.000 0.000 0.206 293 Q C 0.920 176.723 176.000 -0.328 0.000 0.948 293 Q CA 0.850 56.382 55.803 -0.453 0.000 0.946 293 Q CB 1.044 29.430 28.738 -0.587 0.000 1.027 293 Q HN 0.352 nan 8.270 nan 0.000 0.513 294 T N -1.146 113.161 114.554 -0.411 0.000 3.058 294 T HA 0.054 4.404 4.350 -0.000 0.000 0.247 294 T C 0.466 175.045 174.700 -0.201 0.000 0.987 294 T CA 0.570 62.465 62.100 -0.341 0.000 1.062 294 T CB 0.220 68.799 68.868 -0.481 0.000 1.048 294 T HN 0.399 nan 8.240 nan 0.000 0.468 295 Y N -1.117 119.143 120.300 -0.066 0.000 3.049 295 Y HA 0.651 5.201 4.550 -0.000 0.000 0.300 295 Y C 0.778 176.651 175.900 -0.044 0.000 0.984 295 Y CA -0.326 57.756 58.100 -0.030 0.000 1.254 295 Y CB -0.296 38.168 38.460 0.006 0.000 1.406 295 Y HN 0.083 nan 8.280 nan 0.000 0.585 296 S N 0.258 115.876 115.700 -0.137 0.000 4.156 296 S HA -0.277 4.193 4.470 -0.000 0.000 0.617 296 S C -0.157 174.367 174.600 -0.127 0.000 1.870 296 S CA 1.312 59.365 58.200 -0.244 0.000 4.248 296 S CB -1.666 61.403 63.200 -0.219 0.000 0.203 296 S HN 0.415 nan 8.310 nan 0.000 0.460 297 F N 5.243 125.290 119.950 0.162 0.000 2.399 297 F HA 0.500 5.027 4.527 -0.000 0.000 0.342 297 F C -1.309 174.647 175.800 0.259 0.000 1.106 297 F CA -1.130 56.985 58.000 0.191 0.000 1.196 297 F CB 0.322 39.426 39.000 0.172 0.000 1.163 297 F HN 0.270 nan 8.300 nan 0.000 0.547 298 P HA 0.261 nan 4.420 nan 0.000 0.278 298 P C -2.683 174.673 177.300 0.094 0.000 1.258 298 P CA -1.748 61.458 63.100 0.177 0.000 0.811 298 P CB 0.216 32.029 31.700 0.188 0.000 1.063 299 P HA 0.081 nan 4.420 nan 0.000 0.265 299 P C 0.177 177.483 177.300 0.010 0.000 1.193 299 P CA 0.137 63.229 63.100 -0.012 0.000 0.765 299 P CB 0.110 31.760 31.700 -0.084 0.000 0.823 300 F N 2.765 122.665 119.950 -0.085 0.000 2.243 300 F HA -0.029 4.498 4.527 -0.000 0.000 0.287 300 F C 2.403 178.125 175.800 -0.131 0.000 1.067 300 F CA 1.108 59.039 58.000 -0.115 0.000 1.304 300 F CB -0.546 38.408 39.000 -0.076 0.000 1.087 300 F HN 0.389 nan 8.300 nan 0.000 0.513 301 H N 0.013 119.051 119.070 -0.054 0.000 2.260 301 H HA -0.200 4.356 4.556 -0.000 0.000 0.288 301 H C 2.439 177.564 175.328 -0.337 0.000 1.094 301 H CA 2.472 58.420 56.048 -0.166 0.000 1.197 301 H CB -0.996 28.736 29.762 -0.050 0.000 1.346 301 H HN 0.374 nan 8.280 nan 0.000 0.486 302 G N -0.579 108.062 108.800 -0.264 0.000 2.440 302 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 302 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 302 G C 1.907 176.469 174.900 -0.563 0.000 1.154 302 G CA 1.204 46.087 45.100 -0.361 0.000 0.767 302 G HN 0.658 nan 8.290 nan 0.000 0.552 303 A N 0.610 122.983 122.820 -0.745 0.000 1.933 303 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 303 A C 2.221 179.296 177.584 -0.848 0.000 1.175 303 A CA 2.358 53.678 52.037 -1.195 0.000 0.628 303 A CB -0.342 17.728 19.000 -1.549 0.000 0.814 303 A HN 0.349 nan 8.150 nan 0.000 0.444 304 K N 0.223 120.087 120.400 -0.894 0.000 2.148 304 K HA 0.066 4.386 4.320 -0.000 0.000 0.204 304 K C 1.550 177.856 176.600 -0.491 0.000 1.050 304 K CA 1.197 57.031 56.287 -0.755 0.000 0.942 304 K CB -0.514 31.326 32.500 -1.100 0.000 0.724 304 K HN 0.527 nan 8.250 nan 0.000 0.446 305 I N -0.270 119.983 120.570 -0.528 0.000 2.179 305 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 305 I C 1.950 177.854 176.117 -0.354 0.000 1.088 305 I CA 0.940 62.000 61.300 -0.401 0.000 1.357 305 I CB -0.225 37.537 38.000 -0.397 0.000 1.051 305 I HN -0.078 nan 8.210 nan 0.000 0.409 306 V N 1.026 120.661 119.914 -0.465 0.000 2.295 306 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 306 V C 2.648 178.573 176.094 -0.281 0.000 1.049 306 V CA 2.349 64.302 62.300 -0.578 0.000 1.024 306 V CB -0.868 30.556 31.823 -0.664 0.000 0.648 306 V HN 0.593 nan 8.190 nan 0.000 0.447 307 S N -0.567 115.059 115.700 -0.123 0.000 2.382 307 S HA -0.219 4.251 4.470 -0.000 0.000 0.228 307 S C 1.921 176.472 174.600 -0.082 0.000 1.027 307 S CA 1.841 60.008 58.200 -0.055 0.000 0.991 307 S CB -0.863 62.345 63.200 0.012 0.000 0.823 307 S HN 0.587 nan 8.310 nan 0.000 0.469 308 T N 2.531 117.015 114.554 -0.116 0.000 2.708 308 T HA -0.040 4.310 4.350 -0.000 0.000 0.266 308 T C 1.945 176.614 174.700 -0.053 0.000 1.037 308 T CA 1.520 63.571 62.100 -0.082 0.000 1.146 308 T CB -0.665 68.141 68.868 -0.103 0.000 0.865 308 T HN 0.291 nan 8.240 nan 0.000 0.435 309 V N 1.313 121.185 119.914 -0.070 0.000 2.261 309 V HA -0.108 4.011 4.120 -0.000 0.000 0.246 309 V C 2.482 178.580 176.094 0.006 0.000 1.047 309 V CA 1.290 63.578 62.300 -0.019 0.000 1.015 309 V CB -0.667 31.137 31.823 -0.032 0.000 0.642 309 V HN 0.294 nan 8.190 nan 0.000 0.446 310 L N 0.827 122.031 121.223 -0.031 0.000 2.131 310 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 310 L C 2.627 179.507 176.870 0.017 0.000 1.092 310 L CA 2.658 57.500 54.840 0.003 0.000 0.759 310 L CB -1.218 40.820 42.059 -0.035 0.000 0.903 310 L HN 0.683 nan 8.230 nan 0.000 0.435 311 T N -6.525 108.029 114.554 -0.000 0.000 3.051 311 T HA 0.030 4.380 4.350 -0.000 0.000 0.255 311 T C 0.938 175.647 174.700 0.015 0.000 1.085 311 T CA 0.195 62.299 62.100 0.006 0.000 1.109 311 T CB -0.444 68.422 68.868 -0.003 0.000 0.921 311 T HN 0.148 nan 8.240 nan 0.000 0.488 312 T N 4.162 118.726 114.554 0.018 0.000 2.782 312 T HA 0.291 4.641 4.350 -0.000 0.000 0.298 312 T C -1.828 172.896 174.700 0.039 0.000 0.944 312 T CA -1.119 60.995 62.100 0.024 0.000 1.001 312 T CB 1.267 70.148 68.868 0.021 0.000 0.932 312 T HN 0.076 nan 8.240 nan 0.000 0.524 313 P HA -0.220 nan 4.420 nan 0.000 0.219 313 P C 1.284 178.611 177.300 0.046 0.000 1.158 313 P CA 1.320 64.444 63.100 0.039 0.000 0.895 313 P CB 0.253 31.969 31.700 0.027 0.000 0.792 314 E N -1.054 119.170 120.200 0.040 0.000 2.031 314 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 314 E C 1.935 178.570 176.600 0.059 0.000 0.994 314 E CA 1.078 57.502 56.400 0.041 0.000 0.800 314 E CB -1.188 28.533 29.700 0.034 0.000 0.752 314 E HN 0.101 nan 8.360 nan 0.000 0.447 315 L N 0.644 121.907 121.223 0.067 0.000 2.017 315 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 315 L C 2.430 179.390 176.870 0.149 0.000 1.073 315 L CA 1.643 56.540 54.840 0.094 0.000 0.745 315 L CB -0.754 41.348 42.059 0.073 0.000 0.894 315 L HN 0.056 nan 8.230 nan 0.000 0.432 316 R N -0.437 120.150 120.500 0.145 0.000 2.103 316 R HA -0.235 4.104 4.340 -0.000 0.000 0.242 316 R C 2.163 178.589 176.300 0.209 0.000 1.142 316 R CA 1.653 57.887 56.100 0.224 0.000 0.960 316 R CB -0.246 30.149 30.300 0.159 0.000 0.858 316 R HN 0.378 nan 8.270 nan 0.000 0.439 317 A N 0.628 123.513 122.820 0.110 0.000 1.877 317 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 317 A C 1.832 179.433 177.584 0.028 0.000 1.186 317 A CA 1.962 54.029 52.037 0.049 0.000 0.620 317 A CB -0.712 18.305 19.000 0.029 0.000 0.822 317 A HN 0.529 nan 8.150 nan 0.000 0.443 318 D N -1.906 118.531 120.400 0.062 0.000 2.144 318 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 318 D C 1.619 177.945 176.300 0.043 0.000 0.978 318 D CA 1.490 55.517 54.000 0.044 0.000 0.833 318 D CB -0.276 40.564 40.800 0.067 0.000 0.961 318 D HN 0.614 nan 8.370 nan 0.000 0.470 319 W N 0.826 122.087 121.300 -0.064 0.000 2.355 319 W HA -0.126 4.534 4.660 -0.000 0.000 0.309 319 W C 2.096 178.511 176.519 -0.174 0.000 1.206 319 W CA 1.545 58.819 57.345 -0.118 0.000 1.284 319 W CB -0.475 28.911 29.460 -0.122 0.000 1.145 319 W HN -0.051 nan 8.180 nan 0.000 0.502 320 M N 0.571 119.880 119.600 -0.485 0.000 2.117 320 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 320 M C 2.363 178.368 176.300 -0.492 0.000 1.065 320 M CA 2.111 56.986 55.300 -0.708 0.000 1.114 320 M CB -1.108 31.278 32.600 -0.356 0.000 1.361 320 M HN 0.162 nan 8.290 nan 0.000 0.408 321 A N 0.151 122.800 122.820 -0.285 0.000 1.902 321 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 321 A C 2.002 179.443 177.584 -0.237 0.000 1.181 321 A CA 2.109 54.020 52.037 -0.209 0.000 0.623 321 A CB -0.796 18.133 19.000 -0.119 0.000 0.818 321 A HN 0.584 nan 8.150 nan 0.000 0.443 322 E N -0.468 119.583 120.200 -0.248 0.000 2.106 322 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 322 E C 1.964 178.353 176.600 -0.351 0.000 0.984 322 E CA 0.699 56.963 56.400 -0.227 0.000 0.806 322 E CB -0.176 29.444 29.700 -0.134 0.000 0.750 322 E HN 0.561 nan 8.360 nan 0.000 0.458 323 L N 0.956 121.843 121.223 -0.560 0.000 2.046 323 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 323 L C 2.424 178.968 176.870 -0.545 0.000 1.077 323 L CA 1.328 55.757 54.840 -0.685 0.000 0.747 323 L CB -0.274 41.176 42.059 -1.015 0.000 0.896 323 L HN 0.242 nan 8.230 nan 0.000 0.432 324 E N -0.030 119.904 120.200 -0.443 0.000 2.077 324 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 324 E C 2.120 178.576 176.600 -0.240 0.000 0.989 324 E CA 1.310 57.521 56.400 -0.315 0.000 0.800 324 E CB -0.097 29.451 29.700 -0.254 0.000 0.746 324 E HN 0.525 nan 8.360 nan 0.000 0.452 325 A N 0.681 123.370 122.820 -0.218 0.000 1.877 325 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 325 A C 2.624 180.117 177.584 -0.153 0.000 1.186 325 A CA 1.670 53.618 52.037 -0.149 0.000 0.620 325 A CB -0.804 18.125 19.000 -0.118 0.000 0.822 325 A HN 0.148 nan 8.150 nan 0.000 0.443 326 V N 0.137 119.908 119.914 -0.238 0.000 2.252 326 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 326 V C 2.669 178.640 176.094 -0.205 0.000 1.056 326 V CA 2.504 64.633 62.300 -0.285 0.000 1.022 326 V CB -0.847 30.645 31.823 -0.552 0.000 0.641 326 V HN 0.662 nan 8.190 nan 0.000 0.445 327 R N -0.050 120.288 120.500 -0.270 0.000 2.097 327 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 327 R C 2.536 178.787 176.300 -0.083 0.000 1.135 327 R CA 2.198 58.193 56.100 -0.175 0.000 0.934 327 R CB -0.459 29.707 30.300 -0.223 0.000 0.846 327 R HN 0.513 nan 8.270 nan 0.000 0.431 328 S N -0.458 115.186 115.700 -0.093 0.000 2.382 328 S HA -0.100 4.370 4.470 -0.000 0.000 0.228 328 S C 1.804 176.388 174.600 -0.026 0.000 1.027 328 S CA 1.155 59.322 58.200 -0.054 0.000 0.991 328 S CB -0.353 62.809 63.200 -0.063 0.000 0.823 328 S HN 0.683 nan 8.310 nan 0.000 0.469 329 G N 1.420 110.208 108.800 -0.020 0.000 2.421 329 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 329 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 329 G C 1.382 176.306 174.900 0.040 0.000 1.171 329 G CA 0.771 45.881 45.100 0.017 0.000 0.775 329 G HN 0.404 nan 8.290 nan 0.000 0.543 330 M N -0.481 119.153 119.600 0.057 0.000 2.175 330 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 330 M C 2.454 178.779 176.300 0.042 0.000 1.063 330 M CA 0.793 56.136 55.300 0.073 0.000 1.119 330 M CB -0.288 32.377 32.600 0.107 0.000 1.377 330 M HN 0.251 nan 8.290 nan 0.000 0.415 331 L N 0.561 121.800 121.223 0.026 0.000 2.083 331 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 331 L C 2.344 179.220 176.870 0.010 0.000 1.083 331 L CA 1.885 56.737 54.840 0.020 0.000 0.752 331 L CB -0.474 41.590 42.059 0.008 0.000 0.899 331 L HN 0.149 nan 8.230 nan 0.000 0.433 332 R N -1.570 118.933 120.500 0.006 0.000 2.115 332 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 332 R C 2.058 178.358 176.300 -0.001 0.000 1.111 332 R CA 1.009 57.109 56.100 -0.001 0.000 0.976 332 R CB -0.382 29.916 30.300 -0.002 0.000 0.870 332 R HN 0.236 nan 8.270 nan 0.000 0.445 333 L N 0.857 122.084 121.223 0.007 0.000 2.046 333 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 333 L C 2.252 179.119 176.870 -0.006 0.000 1.077 333 L CA 1.691 56.533 54.840 0.003 0.000 0.747 333 L CB -0.512 41.556 42.059 0.016 0.000 0.896 333 L HN 0.067 nan 8.230 nan 0.000 0.432 334 R N -0.516 119.985 120.500 0.002 0.000 2.073 334 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 334 R C 2.113 178.396 176.300 -0.028 0.000 1.134 334 R CA 1.595 57.691 56.100 -0.007 0.000 0.952 334 R CB -0.359 29.950 30.300 0.015 0.000 0.850 334 R HN 0.502 nan 8.270 nan 0.000 0.433 335 E N 0.564 120.752 120.200 -0.020 0.000 2.077 335 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 335 E C 2.171 178.751 176.600 -0.034 0.000 0.989 335 E CA 1.103 57.488 56.400 -0.026 0.000 0.800 335 E CB -0.037 29.653 29.700 -0.016 0.000 0.746 335 E HN 0.413 nan 8.360 nan 0.000 0.452 336 Q N 0.396 120.178 119.800 -0.030 0.000 2.020 336 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 336 Q C 2.390 178.359 176.000 -0.051 0.000 0.982 336 Q CA 1.047 56.829 55.803 -0.035 0.000 0.838 336 Q CB -0.204 28.518 28.738 -0.027 0.000 0.899 336 Q HN 0.175 nan 8.270 nan 0.000 0.423 337 L N 0.841 122.029 121.223 -0.057 0.000 2.013 337 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 337 L C 2.170 178.975 176.870 -0.108 0.000 1.073 337 L CA 2.301 57.090 54.840 -0.084 0.000 0.753 337 L CB -0.895 41.117 42.059 -0.079 0.000 0.890 337 L HN 0.167 nan 8.230 nan 0.000 0.432 338 A N -0.672 122.088 122.820 -0.100 0.000 1.902 338 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 338 A C 2.349 179.889 177.584 -0.072 0.000 1.181 338 A CA 1.647 53.621 52.037 -0.105 0.000 0.623 338 A CB -1.597 17.343 19.000 -0.099 0.000 0.818 338 A HN 0.557 nan 8.150 nan 0.000 0.443 339 G N -0.486 108.279 108.800 -0.058 0.000 2.421 339 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 339 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 339 G C 1.459 176.329 174.900 -0.049 0.000 1.171 339 G CA 1.342 46.416 45.100 -0.043 0.000 0.775 339 G HN 0.573 nan 8.290 nan 0.000 0.543 340 E N 0.395 120.556 120.200 -0.065 0.000 2.058 340 E HA -0.066 4.284 4.350 -0.000 0.000 0.194 340 E C 2.514 179.056 176.600 -0.096 0.000 0.997 340 E CA 0.849 57.204 56.400 -0.075 0.000 0.801 340 E CB -0.474 29.173 29.700 -0.087 0.000 0.746 340 E HN 0.423 nan 8.360 nan 0.000 0.450 341 L N 0.007 121.150 121.223 -0.133 0.000 2.131 341 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 341 L C 2.816 179.658 176.870 -0.046 0.000 1.092 341 L CA 1.391 56.123 54.840 -0.181 0.000 0.759 341 L CB -0.341 41.538 42.059 -0.300 0.000 0.903 341 L HN 0.150 nan 8.230 nan 0.000 0.435 342 R N 0.035 120.527 120.500 -0.013 0.000 2.062 342 R HA -0.157 4.183 4.340 -0.000 0.000 0.229 342 R C 1.845 178.150 176.300 0.008 0.000 1.128 342 R CA 1.688 57.801 56.100 0.021 0.000 0.960 342 R CB -0.053 30.249 30.300 0.005 0.000 0.855 342 R HN 0.270 nan 8.270 nan 0.000 0.432 343 D N 0.483 120.875 120.400 -0.014 0.000 2.117 343 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 343 D C 1.838 178.130 176.300 -0.012 0.000 0.987 343 D CA 0.904 54.896 54.000 -0.013 0.000 0.829 343 D CB -0.017 40.770 40.800 -0.022 0.000 0.961 343 D HN 0.193 nan 8.370 nan 0.000 0.460 344 L N 0.686 121.892 121.223 -0.028 0.000 2.131 344 L HA -0.047 4.293 4.340 -0.000 0.000 0.206 344 L C 2.368 179.238 176.870 -0.000 0.000 1.087 344 L CA 1.211 56.033 54.840 -0.030 0.000 0.767 344 L CB -0.986 41.029 42.059 -0.073 0.000 0.917 344 L HN 0.107 nan 8.230 nan 0.000 0.441 345 S N -0.864 114.853 115.700 0.029 0.000 2.446 345 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 345 S C 1.588 176.230 174.600 0.071 0.000 1.016 345 S CA 0.581 58.837 58.200 0.093 0.000 0.943 345 S CB 0.037 63.376 63.200 0.232 0.000 0.786 345 S HN 0.483 nan 8.310 nan 0.000 0.508 346 G N 1.144 109.973 108.800 0.047 0.000 2.176 346 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 346 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 346 G C 0.104 175.025 174.900 0.036 0.000 1.024 346 G CA 0.577 45.697 45.100 0.033 0.000 0.755 346 G HN 1.651 nan 8.290 nan 0.000 0.507 347 S N -1.667 114.062 115.700 0.050 0.000 2.688 347 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 347 S C -0.140 174.484 174.600 0.039 0.000 1.175 347 S CA 0.190 58.412 58.200 0.036 0.000 0.818 347 S CB 1.821 65.040 63.200 0.031 0.000 1.157 347 S HN 0.590 nan 8.310 nan 0.000 0.482 348 D N -0.676 119.731 120.400 0.012 0.000 2.525 348 D HA 0.205 4.845 4.640 -0.000 0.000 0.229 348 D C 1.018 177.303 176.300 -0.025 0.000 1.202 348 D CA -0.513 53.489 54.000 0.003 0.000 0.828 348 D CB -0.047 40.750 40.800 -0.004 0.000 1.008 348 D HN 0.456 nan 8.370 nan 0.000 0.493 349 R N -0.060 120.402 120.500 -0.065 0.000 2.083 349 R HA -0.067 4.273 4.340 -0.000 0.000 0.237 349 R C 0.803 176.929 176.300 -0.289 0.000 1.137 349 R CA 1.201 57.162 56.100 -0.231 0.000 0.951 349 R CB -0.292 29.730 30.300 -0.463 0.000 0.851 349 R HN 0.194 nan 8.270 nan 0.000 0.434 350 F N -0.044 119.852 119.950 -0.089 0.000 2.696 350 F HA 0.186 4.713 4.527 0.000 0.000 0.296 350 F C 1.899 177.330 175.800 -0.615 0.000 1.181 350 F CA -0.070 57.663 58.000 -0.446 0.000 1.411 350 F CB -0.064 38.716 39.000 -0.366 0.000 1.014 350 F HN 0.099 nan 8.300 nan 0.000 0.512 351 G N 0.667 109.351 108.800 -0.194 0.000 2.471 351 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 351 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 351 G C 1.562 176.353 174.900 -0.182 0.000 1.125 351 G CA 0.711 45.725 45.100 -0.144 0.000 0.775 351 G HN 0.522 nan 8.290 nan 0.000 0.548 352 F N 1.127 121.031 119.950 -0.078 0.000 2.250 352 F HA -0.055 4.472 4.527 -0.000 0.000 0.301 352 F C 2.178 177.785 175.800 -0.322 0.000 1.077 352 F CA 0.644 58.539 58.000 -0.175 0.000 1.348 352 F CB -0.977 37.899 39.000 -0.206 0.000 1.040 352 F HN -0.005 nan 8.300 nan 0.000 0.509 353 V N 1.312 120.772 119.914 -0.758 0.000 2.392 353 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 353 V C 2.885 178.891 176.094 -0.146 0.000 1.059 353 V CA 1.889 63.938 62.300 -0.418 0.000 1.051 353 V CB -1.548 30.032 31.823 -0.405 0.000 0.658 353 V HN 0.588 nan 8.190 nan 0.000 0.455 354 A N -0.671 122.072 122.820 -0.128 0.000 2.067 354 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 354 A C 2.142 179.744 177.584 0.030 0.000 1.156 354 A CA 1.249 53.265 52.037 -0.035 0.000 0.683 354 A CB -0.269 18.706 19.000 -0.042 0.000 0.808 354 A HN 0.634 nan 8.150 nan 0.000 0.455 355 E N -0.788 119.445 120.200 0.056 0.000 2.190 355 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 355 E C 0.050 176.800 176.600 0.250 0.000 0.978 355 E CA -0.154 56.325 56.400 0.133 0.000 0.839 355 E CB -0.123 29.663 29.700 0.143 0.000 0.787 355 E HN 0.760 nan 8.360 nan 0.000 0.473 356 H N 0.682 119.847 119.070 0.157 0.000 2.913 356 H HA 0.136 4.692 4.556 -0.000 0.000 0.365 356 H C 0.247 175.649 175.328 0.123 0.000 1.155 356 H CA -0.260 55.891 56.048 0.171 0.000 1.417 356 H CB 0.583 30.481 29.762 0.227 0.000 1.386 356 H HN -0.156 nan 8.280 nan 0.000 0.614 357 R N 0.444 121.074 120.500 0.218 0.000 2.795 357 R HA 0.485 4.825 4.340 -0.000 0.000 0.275 357 R C -0.038 176.314 176.300 0.087 0.000 0.981 357 R CA -0.201 55.983 56.100 0.141 0.000 0.917 357 R CB 1.974 32.353 30.300 0.132 0.000 1.202 357 R HN 1.042 nan 8.270 nan 0.000 0.469 358 G N 0.670 109.496 108.800 0.043 0.000 2.566 358 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.599 358 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.599 358 G C 0.301 175.106 174.900 -0.158 0.000 1.292 358 G CA -0.079 44.959 45.100 -0.104 0.000 0.922 358 G HN 0.614 nan 8.290 nan 0.000 0.514 359 M N -1.378 117.957 119.600 -0.442 0.000 2.494 359 M HA 0.626 5.106 4.480 -0.000 0.000 0.232 359 M C -0.214 175.735 176.300 -0.585 0.000 1.137 359 M CA 0.459 55.475 55.300 -0.474 0.000 1.012 359 M CB 0.052 32.325 32.600 -0.545 0.000 1.567 359 M HN 0.228 nan 8.290 nan 0.000 0.486 360 F N -0.079 119.825 119.950 -0.076 0.000 2.579 360 F HA 0.764 5.291 4.527 -0.000 0.000 0.324 360 F C -0.070 175.772 175.800 0.070 0.000 1.058 360 F CA -1.230 56.760 58.000 -0.016 0.000 0.944 360 F CB 2.119 41.080 39.000 -0.064 0.000 1.245 360 F HN -0.121 nan 8.300 nan 0.000 0.477 361 S N 0.793 116.703 115.700 0.350 0.000 2.562 361 S HA 0.415 4.885 4.470 -0.000 0.000 0.274 361 S C -1.114 173.666 174.600 0.300 0.000 1.160 361 S CA -0.780 57.662 58.200 0.403 0.000 0.933 361 S CB 1.775 65.260 63.200 0.474 0.000 1.100 361 S HN 0.534 nan 8.310 nan 0.000 0.468 362 R N 3.086 123.732 120.500 0.244 0.000 2.221 362 R HA 0.364 4.704 4.340 -0.000 0.000 0.327 362 R C 0.835 177.307 176.300 0.287 0.000 1.033 362 R CA -0.303 55.852 56.100 0.091 0.000 0.887 362 R CB 0.485 30.583 30.300 -0.336 0.000 1.057 362 R HN 0.632 nan 8.270 nan 0.000 0.455 363 L N 1.997 123.383 121.223 0.271 0.000 2.217 363 L HA 0.020 4.360 4.340 -0.000 0.000 0.211 363 L C 1.278 178.319 176.870 0.285 0.000 1.107 363 L CA 1.103 56.163 54.840 0.368 0.000 0.783 363 L CB -0.106 42.125 42.059 0.287 0.000 0.919 363 L HN 1.040 nan 8.230 nan 0.000 0.442 364 G N 0.173 109.100 108.800 0.211 0.000 2.171 364 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.238 364 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.238 364 G C 0.126 175.114 174.900 0.147 0.000 1.039 364 G CA -0.019 45.197 45.100 0.193 0.000 0.759 364 G HN 0.521 nan 8.290 nan 0.000 0.501 365 A N 0.224 123.126 122.820 0.136 0.000 2.306 365 A HA 0.904 5.224 4.320 -0.000 0.000 0.314 365 A C 0.893 178.526 177.584 0.082 0.000 1.164 365 A CA 0.675 52.781 52.037 0.114 0.000 0.822 365 A CB 0.656 19.723 19.000 0.113 0.000 1.130 365 A HN 1.834 nan 8.150 nan 0.000 0.496 366 T N 0.098 114.694 114.554 0.069 0.000 2.860 366 T HA 0.317 4.667 4.350 -0.000 0.000 0.299 366 T C -1.885 172.841 174.700 0.043 0.000 1.045 366 T CA -1.015 61.116 62.100 0.052 0.000 1.071 366 T CB 0.490 69.385 68.868 0.045 0.000 0.985 366 T HN 0.303 nan 8.240 nan 0.000 0.537 367 P HA -0.057 nan 4.420 nan 0.000 0.219 367 P C 1.362 178.676 177.300 0.022 0.000 1.146 367 P CA 1.021 64.135 63.100 0.024 0.000 0.808 367 P CB 0.102 31.812 31.700 0.018 0.000 0.779 368 E N -0.655 119.560 120.200 0.026 0.000 2.072 368 E HA -0.187 4.163 4.350 -0.000 0.000 0.190 368 E C 2.104 178.724 176.600 0.034 0.000 0.982 368 E CA 0.937 57.353 56.400 0.026 0.000 0.803 368 E CB -0.236 29.481 29.700 0.027 0.000 0.755 368 E HN 0.389 nan 8.360 nan 0.000 0.453 369 Q N 0.130 119.957 119.800 0.045 0.000 2.084 369 Q HA -0.128 4.211 4.340 -0.000 0.000 0.202 369 Q C 2.321 178.354 176.000 0.054 0.000 0.978 369 Q CA 1.195 57.033 55.803 0.059 0.000 0.844 369 Q CB 0.049 28.830 28.738 0.071 0.000 0.898 369 Q HN 0.140 nan 8.270 nan 0.000 0.426 370 V N 1.266 121.205 119.914 0.042 0.000 2.407 370 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 370 V C 2.231 178.326 176.094 0.002 0.000 1.055 370 V CA 1.984 64.301 62.300 0.028 0.000 1.049 370 V CB -0.433 31.405 31.823 0.025 0.000 0.662 370 V HN 0.303 nan 8.190 nan 0.000 0.455 371 K N 0.162 120.562 120.400 -0.001 0.000 2.097 371 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 371 K C 2.359 178.950 176.600 -0.015 0.000 1.050 371 K CA 1.311 57.584 56.287 -0.023 0.000 0.938 371 K CB -0.128 32.364 32.500 -0.013 0.000 0.718 371 K HN 0.286 nan 8.250 nan 0.000 0.442 372 R N 0.492 121.004 120.500 0.020 0.000 2.090 372 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 372 R C 2.111 178.468 176.300 0.095 0.000 1.110 372 R CA 1.212 57.338 56.100 0.043 0.000 0.973 372 R CB -0.133 30.205 30.300 0.064 0.000 0.869 372 R HN 0.237 nan 8.270 nan 0.000 0.440 373 I N 0.834 121.476 120.570 0.121 0.000 2.286 373 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 373 I C 2.550 178.763 176.117 0.160 0.000 1.115 373 I CA 1.277 62.705 61.300 0.214 0.000 1.392 373 I CB -0.246 37.822 38.000 0.112 0.000 1.065 373 I HN 0.245 nan 8.210 nan 0.000 0.418 374 K N 1.306 121.703 120.400 -0.006 0.000 2.007 374 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 374 K C 1.932 178.474 176.600 -0.097 0.000 1.047 374 K CA 1.396 57.593 56.287 -0.151 0.000 0.937 374 K CB -0.001 32.250 32.500 -0.415 0.000 0.718 374 K HN 0.271 nan 8.250 nan 0.000 0.438 375 E N 0.343 120.495 120.200 -0.081 0.000 2.077 375 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 375 E C 1.914 178.457 176.600 -0.094 0.000 0.989 375 E CA 1.522 57.880 56.400 -0.070 0.000 0.800 375 E CB 0.099 29.765 29.700 -0.057 0.000 0.746 375 E HN 0.437 nan 8.360 nan 0.000 0.452 376 E N -0.645 119.476 120.200 -0.131 0.000 2.166 376 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 376 E C 1.162 177.431 176.600 -0.552 0.000 0.967 376 E CA 0.522 56.702 56.400 -0.366 0.000 0.840 376 E CB 0.200 29.600 29.700 -0.501 0.000 0.795 376 E HN 0.195 nan 8.360 nan 0.000 0.470 377 F N -0.582 119.368 119.950 0.000 0.000 2.678 377 F HA 0.320 4.847 4.527 0.000 0.000 0.305 377 F C 1.411 177.237 175.800 0.044 0.000 1.090 377 F CA 0.282 58.291 58.000 0.016 0.000 1.272 377 F CB 1.140 40.148 39.000 0.013 0.000 1.060 377 F HN 0.032 nan 8.300 nan 0.000 0.576 378 G N 1.584 110.480 108.800 0.161 0.000 2.168 378 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 378 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 378 G C 0.232 175.332 174.900 0.333 0.000 0.997 378 G CA 0.108 45.333 45.100 0.208 0.000 0.708 378 G HN 0.354 nan 8.290 nan 0.000 0.520 379 I N 0.291 121.018 120.570 0.262 0.000 2.331 379 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 379 I C 0.059 176.320 176.117 0.240 0.000 0.998 379 I CA -1.011 60.460 61.300 0.285 0.000 1.267 379 I CB 0.782 38.886 38.000 0.174 0.000 1.386 379 I HN -0.026 nan 8.210 nan 0.000 0.476 380 Y N 6.885 127.289 120.300 0.174 0.000 2.387 380 Y HA 0.686 5.236 4.550 -0.000 0.000 0.330 380 Y C 0.344 176.288 175.900 0.074 0.000 1.133 380 Y CA -0.816 57.370 58.100 0.144 0.000 1.152 380 Y CB 1.711 40.300 38.460 0.215 0.000 1.215 380 Y HN 0.483 nan 8.280 nan 0.000 0.466 381 M N -0.589 119.114 119.600 0.172 0.000 2.773 381 M HA 0.649 5.129 4.480 -0.000 0.000 0.270 381 M C -1.842 174.506 176.300 0.080 0.000 1.238 381 M CA -1.187 54.180 55.300 0.111 0.000 0.832 381 M CB 1.236 33.889 32.600 0.089 0.000 1.672 381 M HN 0.140 nan 8.290 nan 0.000 0.480 382 V N 1.880 121.825 119.914 0.053 0.000 2.872 382 V HA 0.183 4.303 4.120 -0.000 0.000 0.307 382 V C 1.621 177.726 176.094 0.018 0.000 1.072 382 V CA 1.045 63.358 62.300 0.023 0.000 1.148 382 V CB 0.888 32.701 31.823 -0.017 0.000 0.954 382 V HN 1.102 nan 8.190 nan 0.000 0.490 383 G N 2.352 111.158 108.800 0.010 0.000 2.501 383 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 383 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 383 G C 0.816 175.719 174.900 0.005 0.000 1.114 383 G CA 0.848 45.953 45.100 0.008 0.000 0.757 383 G HN 0.959 nan 8.290 nan 0.000 0.559 384 D N -0.353 120.042 120.400 -0.007 0.000 2.358 384 D HA 0.027 4.667 4.640 -0.000 0.000 0.224 384 D C 1.248 177.546 176.300 -0.003 0.000 1.123 384 D CA 0.695 54.687 54.000 -0.014 0.000 0.833 384 D CB -0.612 40.161 40.800 -0.045 0.000 0.946 384 D HN 0.459 nan 8.370 nan 0.000 0.505 385 S N -0.927 114.787 115.700 0.022 0.000 3.561 385 S HA -0.315 4.155 4.470 -0.000 0.000 0.318 385 S C 0.297 174.934 174.600 0.063 0.000 1.181 385 S CA 0.449 58.682 58.200 0.054 0.000 0.916 385 S CB -2.524 60.725 63.200 0.081 0.000 0.966 385 S HN 0.691 nan 8.310 nan 0.000 0.550 386 R N 1.374 121.893 120.500 0.032 0.000 2.265 386 R HA 0.684 5.024 4.340 -0.000 0.000 0.314 386 R C 0.508 176.872 176.300 0.108 0.000 1.053 386 R CA -0.253 55.874 56.100 0.045 0.000 0.931 386 R CB 0.317 30.583 30.300 -0.056 0.000 1.024 386 R HN 0.715 nan 8.270 nan 0.000 0.457 387 I N 0.658 121.336 120.570 0.180 0.000 2.846 387 I HA 0.456 4.626 4.170 -0.000 0.000 0.307 387 I C -0.809 175.474 176.117 0.277 0.000 1.053 387 I CA -1.227 60.186 61.300 0.188 0.000 1.050 387 I CB 2.052 40.135 38.000 0.138 0.000 1.239 387 I HN 0.414 nan 8.210 nan 0.000 0.439 388 N N 4.338 123.163 118.700 0.208 0.000 2.457 388 N HA 0.298 5.038 4.740 -0.000 0.000 0.250 388 N C 0.717 176.241 175.510 0.023 0.000 0.982 388 N CA -0.529 52.589 53.050 0.113 0.000 0.941 388 N CB 1.115 39.661 38.487 0.097 0.000 1.120 388 N HN 0.692 nan 8.380 nan 0.000 0.505 389 I N 2.461 123.027 120.570 -0.007 0.000 2.248 389 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 389 I C 2.019 178.135 176.117 -0.003 0.000 1.107 389 I CA 1.022 62.327 61.300 0.008 0.000 1.373 389 I CB -1.529 36.480 38.000 0.015 0.000 1.055 389 I HN 0.594 nan 8.210 nan 0.000 0.418 390 A N 0.615 123.422 122.820 -0.021 0.000 2.125 390 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 390 A C 2.302 179.825 177.584 -0.101 0.000 1.156 390 A CA 1.467 53.478 52.037 -0.043 0.000 0.671 390 A CB -1.078 17.877 19.000 -0.075 0.000 0.794 390 A HN 0.464 nan 8.150 nan 0.000 0.459 391 G N -1.382 107.377 108.800 -0.068 0.000 2.985 391 G HA2 0.377 4.337 3.960 -0.000 0.000 0.209 391 G HA3 0.377 4.337 3.960 -0.000 0.000 0.209 391 G C 0.311 175.189 174.900 -0.037 0.000 1.165 391 G CA -0.043 45.017 45.100 -0.065 0.000 0.776 391 G HN 0.284 nan 8.290 nan 0.000 0.541 392 L N 0.749 121.957 121.223 -0.025 0.000 2.400 392 L HA 0.592 4.932 4.340 -0.000 0.000 0.264 392 L C 0.085 176.944 176.870 -0.019 0.000 1.061 392 L CA -0.661 54.171 54.840 -0.015 0.000 0.799 392 L CB 1.568 43.622 42.059 -0.008 0.000 1.240 392 L HN 0.490 nan 8.230 nan 0.000 0.461 393 N N -2.677 116.013 118.700 -0.016 0.000 3.356 393 N HA 0.141 4.881 4.740 -0.000 0.000 0.246 393 N C -0.183 175.319 175.510 -0.014 0.000 1.480 393 N CA -0.595 52.446 53.050 -0.015 0.000 0.877 393 N CB 0.047 38.521 38.487 -0.020 0.000 1.431 393 N HN 0.282 nan 8.380 nan 0.000 0.500 394 D N -0.658 119.734 120.400 -0.013 0.000 2.203 394 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 394 D C 0.721 177.014 176.300 -0.012 0.000 0.997 394 D CA 1.731 55.723 54.000 -0.013 0.000 0.863 394 D CB -0.203 40.591 40.800 -0.011 0.000 0.928 394 D HN 0.593 nan 8.370 nan 0.000 0.458 395 N N -1.526 117.169 118.700 -0.009 0.000 2.290 395 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 395 N C 1.643 177.152 175.510 -0.001 0.000 1.016 395 N CA 1.295 54.342 53.050 -0.004 0.000 0.871 395 N CB 0.167 38.654 38.487 -0.000 0.000 0.987 395 N HN 0.189 nan 8.380 nan 0.000 0.431 396 T N -0.996 113.557 114.554 -0.002 0.000 3.014 396 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 396 T C 1.849 176.540 174.700 -0.015 0.000 1.078 396 T CA 0.209 62.311 62.100 0.003 0.000 1.135 396 T CB -0.278 68.597 68.868 0.012 0.000 0.895 396 T HN 0.073 nan 8.240 nan 0.000 0.480 397 I N 2.208 122.763 120.570 -0.024 0.000 2.163 397 I HA -0.087 4.083 4.170 -0.000 0.000 0.243 397 I C -0.558 175.522 176.117 -0.061 0.000 1.085 397 I CA 1.362 62.636 61.300 -0.043 0.000 1.347 397 I CB -1.001 36.975 38.000 -0.041 0.000 1.044 397 I HN 0.220 nan 8.210 nan 0.000 0.408 398 P HA -0.154 nan 4.420 nan 0.000 0.215 398 P C 1.788 179.045 177.300 -0.073 0.000 1.153 398 P CA 1.549 64.615 63.100 -0.058 0.000 0.853 398 P CB -0.005 31.675 31.700 -0.034 0.000 0.788 399 I N -1.427 119.112 120.570 -0.051 0.000 2.179 399 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 399 I C 2.456 178.489 176.117 -0.141 0.000 1.088 399 I CA 1.242 62.510 61.300 -0.054 0.000 1.357 399 I CB -0.721 37.286 38.000 0.011 0.000 1.051 399 I HN -0.067 nan 8.210 nan 0.000 0.409 400 L N 0.816 121.970 121.223 -0.114 0.000 2.012 400 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 400 L C 2.848 179.581 176.870 -0.228 0.000 1.073 400 L CA 1.900 56.652 54.840 -0.147 0.000 0.748 400 L CB -0.453 41.554 42.059 -0.086 0.000 0.891 400 L HN 0.286 nan 8.230 nan 0.000 0.431 401 A N -0.071 122.622 122.820 -0.210 0.000 1.883 401 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 401 A C 2.401 179.810 177.584 -0.293 0.000 1.186 401 A CA 2.029 53.909 52.037 -0.263 0.000 0.624 401 A CB -0.719 18.158 19.000 -0.205 0.000 0.822 401 A HN 0.481 nan 8.150 nan 0.000 0.444 402 R N -0.391 119.952 120.500 -0.262 0.000 2.073 402 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 402 R C 2.355 178.362 176.300 -0.488 0.000 1.134 402 R CA 1.600 57.535 56.100 -0.276 0.000 0.952 402 R CB -0.518 29.671 30.300 -0.186 0.000 0.850 402 R HN 0.432 nan 8.270 nan 0.000 0.433 403 A N 1.378 123.717 122.820 -0.802 0.000 1.892 403 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 403 A C 2.227 179.486 177.584 -0.542 0.000 1.188 403 A CA 1.773 53.046 52.037 -1.274 0.000 0.631 403 A CB -0.638 17.731 19.000 -1.052 0.000 0.822 403 A HN 0.408 nan 8.150 nan 0.000 0.447 404 I N -1.011 119.341 120.570 -0.363 0.000 2.208 404 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 404 I C 2.236 178.255 176.117 -0.164 0.000 1.097 404 I CA 1.272 62.434 61.300 -0.230 0.000 1.363 404 I CB -0.303 37.500 38.000 -0.329 0.000 1.051 404 I HN 0.248 nan 8.210 nan 0.000 0.413 405 I N 0.532 120.974 120.570 -0.213 0.000 2.252 405 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 405 I C 2.466 178.572 176.117 -0.018 0.000 1.102 405 I CA 1.423 62.670 61.300 -0.088 0.000 1.385 405 I CB -0.475 37.465 38.000 -0.099 0.000 1.064 405 I HN 0.129 nan 8.210 nan 0.000 0.414 406 E N 0.164 120.336 120.200 -0.047 0.000 2.150 406 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 406 E C 1.979 178.651 176.600 0.119 0.000 0.985 406 E CA 0.886 57.329 56.400 0.071 0.000 0.814 406 E CB -0.053 29.768 29.700 0.202 0.000 0.752 406 E HN 0.260 nan 8.360 nan 0.000 0.466 407 V N -0.359 119.614 119.914 0.099 0.000 3.623 407 V HA 0.157 4.277 4.120 -0.000 0.000 0.271 407 V C 1.174 177.324 176.094 0.092 0.000 1.248 407 V CA 0.672 63.042 62.300 0.118 0.000 1.156 407 V CB -0.548 31.351 31.823 0.128 0.000 0.870 407 V HN 0.472 nan 8.190 nan 0.000 0.453 408 G N 0.591 109.444 108.800 0.089 0.000 2.225 408 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 408 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 408 G C 0.081 175.055 174.900 0.123 0.000 1.060 408 G CA 0.283 45.442 45.100 0.098 0.000 0.833 408 G HN 0.366 nan 8.290 nan 0.000 0.498 409 V N 0.000 120.014 119.914 0.167 0.000 2.409 409 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 409 V CA 0.000 62.439 62.300 0.232 0.000 1.235 409 V CB 0.000 31.984 31.823 0.268 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556