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 1py1_1_B DATA FIRST_RESID 7 DATA SEQUENCE PETLEARINR ATNPLNKELD WASINGFcEQ LNEDFEGPPL ATRLLAHKIQ DATA SEQUENCE SPQEWEAIQA LTVLETcMKS CGKRFHDEVG KFRFLNELIK VVSPKYLGSR DATA SEQUENCE TSEKVKNKIL ELLYSWTVGL PEEVKIAEAY QMLKKQGIV 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.309 177.300 0.015 0.000 1.155 7 P CA 0.000 63.107 63.100 0.012 0.000 0.800 7 P CB 0.000 31.705 31.700 0.008 0.000 0.726 8 E N 1.158 121.363 120.200 0.008 0.000 2.472 8 E HA 0.158 4.507 4.350 -0.002 0.000 0.196 8 E C 0.522 177.123 176.600 0.002 0.000 1.033 8 E CA 0.602 57.003 56.400 0.003 0.000 0.886 8 E CB -0.901 28.792 29.700 -0.011 0.000 0.944 8 E HN 0.533 nan 8.360 nan 0.000 0.492 9 T N -1.099 113.461 114.554 0.010 0.000 2.926 9 T HA 0.099 4.448 4.350 -0.002 0.000 0.307 9 T C 1.184 175.912 174.700 0.048 0.000 1.059 9 T CA -0.649 61.459 62.100 0.014 0.000 1.122 9 T CB 0.823 69.702 68.868 0.018 0.000 0.972 9 T HN -0.095 nan 8.240 nan 0.000 0.545 10 L N 1.932 123.182 121.223 0.045 0.000 1.997 10 L HA -0.113 4.225 4.340 -0.002 0.000 0.216 10 L C 2.702 179.706 176.870 0.224 0.000 1.074 10 L CA 1.996 56.920 54.840 0.141 0.000 0.763 10 L CB -1.128 40.977 42.059 0.077 0.000 0.890 10 L HN 0.817 nan 8.230 nan 0.000 0.434 11 E N -0.936 119.340 120.200 0.127 0.000 2.097 11 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 11 E C 2.209 178.845 176.600 0.060 0.000 1.000 11 E CA 1.485 57.937 56.400 0.086 0.000 0.804 11 E CB -0.456 29.275 29.700 0.052 0.000 0.740 11 E HN 0.564 nan 8.360 nan 0.000 0.454 12 A N 0.616 123.470 122.820 0.057 0.000 1.929 12 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 12 A C 2.023 179.634 177.584 0.044 0.000 1.176 12 A CA 1.262 53.322 52.037 0.038 0.000 0.628 12 A CB -0.227 18.791 19.000 0.031 0.000 0.816 12 A HN 0.061 nan 8.150 nan 0.000 0.444 13 R N -1.079 119.479 120.500 0.096 0.000 2.066 13 R HA -0.049 4.289 4.340 -0.002 0.000 0.232 13 R C 2.000 178.311 176.300 0.017 0.000 1.131 13 R CA 1.393 57.566 56.100 0.121 0.000 0.955 13 R CB -0.495 29.970 30.300 0.275 0.000 0.851 13 R HN 0.482 nan 8.270 nan 0.000 0.432 14 I N 1.983 122.531 120.570 -0.037 0.000 2.286 14 I HA -0.239 3.929 4.170 -0.002 0.000 0.248 14 I C 1.244 177.245 176.117 -0.193 0.000 1.115 14 I CA 1.503 62.599 61.300 -0.340 0.000 1.392 14 I CB -0.383 37.393 38.000 -0.373 0.000 1.065 14 I HN 0.102 nan 8.210 nan 0.000 0.418 15 N N 0.297 118.946 118.700 -0.085 0.000 2.289 15 N HA -0.145 4.593 4.740 -0.002 0.000 0.184 15 N C 1.977 177.440 175.510 -0.077 0.000 1.016 15 N CA 0.956 53.967 53.050 -0.066 0.000 0.872 15 N CB -0.280 38.193 38.487 -0.023 0.000 0.973 15 N HN 0.441 nan 8.380 nan 0.000 0.433 16 R N 0.087 120.543 120.500 -0.072 0.000 2.090 16 R HA 0.214 4.552 4.340 -0.002 0.000 0.219 16 R C 1.999 178.231 176.300 -0.113 0.000 1.100 16 R CA 0.751 56.812 56.100 -0.066 0.000 0.991 16 R CB -0.050 30.232 30.300 -0.030 0.000 0.893 16 R HN 0.119 nan 8.270 nan 0.000 0.443 17 A N 0.293 123.023 122.820 -0.151 0.000 2.015 17 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 17 A C 1.798 179.203 177.584 -0.298 0.000 1.163 17 A CA 1.887 53.797 52.037 -0.213 0.000 0.646 17 A CB -0.335 18.522 19.000 -0.238 0.000 0.806 17 A HN 0.455 nan 8.150 nan 0.000 0.448 18 T N -3.177 111.202 114.554 -0.291 0.000 3.174 18 T HA 0.146 4.495 4.350 -0.002 0.000 0.269 18 T C 0.267 174.782 174.700 -0.309 0.000 1.017 18 T CA -0.428 61.462 62.100 -0.350 0.000 0.899 18 T CB -0.601 68.088 68.868 -0.298 0.000 1.077 18 T HN 0.251 nan 8.240 nan 0.000 0.552 19 N N 3.123 121.689 118.700 -0.224 0.000 2.414 19 N HA 0.059 4.798 4.740 -0.002 0.000 0.268 19 N C -1.793 173.641 175.510 -0.126 0.000 1.286 19 N CA -1.081 51.889 53.050 -0.134 0.000 0.896 19 N CB 1.522 39.968 38.487 -0.069 0.000 1.093 19 N HN 0.108 nan 8.380 nan 0.000 0.480 20 P HA -0.119 nan 4.420 nan 0.000 0.220 20 P C 1.277 178.708 177.300 0.218 0.000 1.144 20 P CA 0.598 63.732 63.100 0.057 0.000 0.800 20 P CB 0.364 32.093 31.700 0.048 0.000 0.772 21 L N -1.484 119.815 121.223 0.127 0.000 2.270 21 L HA 0.071 4.410 4.340 -0.002 0.000 0.210 21 L C 0.568 177.540 176.870 0.170 0.000 1.104 21 L CA 0.735 55.651 54.840 0.126 0.000 0.804 21 L CB -1.151 40.947 42.059 0.065 0.000 0.937 21 L HN -0.114 nan 8.230 nan 0.000 0.450 22 N N 1.385 120.209 118.700 0.207 0.000 2.301 22 N HA -0.116 4.622 4.740 -0.002 0.000 0.267 22 N C 1.220 176.920 175.510 0.316 0.000 1.304 22 N CA 0.280 53.473 53.050 0.237 0.000 0.851 22 N CB 0.551 39.162 38.487 0.207 0.000 1.070 22 N HN 0.364 nan 8.380 nan 0.000 0.483 23 K N 1.406 121.884 120.400 0.131 0.000 2.288 23 K HA -0.102 4.217 4.320 -0.002 0.000 0.201 23 K C -0.044 176.546 176.600 -0.017 0.000 1.048 23 K CA 1.035 57.331 56.287 0.016 0.000 0.956 23 K CB 0.173 32.672 32.500 -0.002 0.000 0.746 23 K HN 0.739 nan 8.250 nan 0.000 0.461 24 E N 0.346 120.613 120.200 0.112 0.000 2.407 24 E HA 0.354 4.703 4.350 -0.002 0.000 0.279 24 E C -0.945 175.774 176.600 0.199 0.000 1.012 24 E CA -0.966 55.508 56.400 0.124 0.000 0.800 24 E CB 0.832 30.561 29.700 0.049 0.000 1.276 24 E HN -0.097 nan 8.360 nan 0.000 0.452 25 L N 1.296 122.615 121.223 0.160 0.000 2.605 25 L HA -0.011 4.328 4.340 -0.002 0.000 0.296 25 L C 0.015 176.721 176.870 -0.273 0.000 1.255 25 L CA 0.679 55.416 54.840 -0.171 0.000 0.879 25 L CB 0.048 41.804 42.059 -0.506 0.000 1.124 25 L HN 0.712 nan 8.230 nan 0.000 0.507 26 D N 1.978 122.179 120.400 -0.332 0.000 2.485 26 D HA 0.128 4.767 4.640 -0.002 0.000 0.256 26 D C 0.597 176.809 176.300 -0.147 0.000 1.141 26 D CA -0.359 53.541 54.000 -0.167 0.000 0.942 26 D CB 0.280 41.024 40.800 -0.093 0.000 1.003 26 D HN 0.337 nan 8.370 nan 0.000 0.507 27 W N 2.592 123.913 121.300 0.035 0.000 2.342 27 W HA -0.184 4.475 4.660 -0.002 0.000 0.297 27 W C 2.355 178.890 176.519 0.026 0.000 1.213 27 W CA 0.820 58.183 57.345 0.030 0.000 1.251 27 W CB -0.042 29.439 29.460 0.034 0.000 1.136 27 W HN 0.481 nan 8.180 nan 0.000 0.526 28 A N 0.026 122.995 122.820 0.248 0.000 1.873 28 A HA -0.262 4.056 4.320 -0.002 0.000 0.218 28 A C 2.004 179.659 177.584 0.120 0.000 1.193 28 A CA 2.480 54.608 52.037 0.153 0.000 0.629 28 A CB -1.245 17.817 19.000 0.104 0.000 0.826 28 A HN 0.196 nan 8.150 nan 0.000 0.447 29 S N -0.451 115.298 115.700 0.082 0.000 2.383 29 S HA -0.058 4.411 4.470 -0.002 0.000 0.227 29 S C 1.793 176.446 174.600 0.088 0.000 1.026 29 S CA 1.356 59.591 58.200 0.060 0.000 0.981 29 S CB -0.464 62.739 63.200 0.005 0.000 0.818 29 S HN 0.513 nan 8.310 nan 0.000 0.472 30 I N 1.996 122.615 120.570 0.082 0.000 2.202 30 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 30 I C 2.197 178.448 176.117 0.224 0.000 1.091 30 I CA 0.853 62.224 61.300 0.118 0.000 1.368 30 I CB -0.357 37.701 38.000 0.098 0.000 1.058 30 I HN 0.236 nan 8.210 nan 0.000 0.410 31 N N 1.120 119.961 118.700 0.235 0.000 2.106 31 N HA -0.117 4.621 4.740 -0.002 0.000 0.188 31 N C 1.958 177.530 175.510 0.104 0.000 1.029 31 N CA 1.663 54.814 53.050 0.167 0.000 0.848 31 N CB -0.719 37.851 38.487 0.138 0.000 1.007 31 N HN 0.409 nan 8.380 nan 0.000 0.423 32 G N 0.492 109.353 108.800 0.102 0.000 2.469 32 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.220 32 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.220 32 G C 1.427 176.360 174.900 0.055 0.000 1.136 32 G CA 0.464 45.601 45.100 0.061 0.000 0.759 32 G HN 0.335 nan 8.290 nan 0.000 0.562 33 F N 0.964 120.893 119.950 -0.035 0.000 2.113 33 F HA -0.110 4.415 4.527 -0.002 0.000 0.297 33 F C 2.760 178.492 175.800 -0.114 0.000 1.103 33 F CA 1.579 59.538 58.000 -0.067 0.000 1.248 33 F CB -0.325 38.638 39.000 -0.062 0.000 0.999 33 F HN 0.197 nan 8.300 nan 0.000 0.475 34 c N 0.855 119.420 118.600 -0.059 0.000 2.429 34 c HA -0.160 4.409 4.570 -0.002 0.000 0.277 34 c C 2.621 176.547 174.090 -0.274 0.000 1.262 34 c CA 1.393 57.585 56.329 -0.229 0.000 1.733 34 c CB -1.226 41.242 42.510 -0.069 0.000 2.010 34 c HN 0.538 nan 8.230 nan 0.000 0.483 35 E N 0.322 120.424 120.200 -0.163 0.000 2.072 35 E HA -0.265 4.084 4.350 -0.002 0.000 0.191 35 E C 2.126 178.610 176.600 -0.194 0.000 0.985 35 E CA 1.130 57.441 56.400 -0.148 0.000 0.801 35 E CB -0.306 29.343 29.700 -0.085 0.000 0.750 35 E HN 0.527 nan 8.360 nan 0.000 0.452 36 Q N 1.201 120.868 119.800 -0.222 0.000 2.170 36 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 36 Q C 2.124 177.942 176.000 -0.303 0.000 0.976 36 Q CA 1.210 56.873 55.803 -0.233 0.000 0.858 36 Q CB -0.135 28.476 28.738 -0.212 0.000 0.907 36 Q HN 0.380 nan 8.270 nan 0.000 0.433 37 L N -1.503 119.459 121.223 -0.434 0.000 2.179 37 L HA 0.163 4.501 4.340 -0.002 0.000 0.208 37 L C 1.160 177.863 176.870 -0.280 0.000 1.096 37 L CA 1.441 56.036 54.840 -0.410 0.000 0.779 37 L CB -0.791 40.906 42.059 -0.603 0.000 0.922 37 L HN -0.031 nan 8.230 nan 0.000 0.443 38 N N 1.762 120.305 118.700 -0.261 0.000 2.627 38 N HA -0.097 4.642 4.740 -0.002 0.000 0.196 38 N C 0.046 175.458 175.510 -0.163 0.000 1.268 38 N CA 0.981 53.918 53.050 -0.188 0.000 0.904 38 N CB -0.340 38.046 38.487 -0.168 0.000 1.016 38 N HN 0.854 nan 8.380 nan 0.000 0.448 39 E N -0.900 119.190 120.200 -0.184 0.000 4.017 39 E HA 0.283 4.631 4.350 -0.002 0.000 0.205 39 E C -1.190 175.261 176.600 -0.248 0.000 1.054 39 E CA -0.596 55.692 56.400 -0.187 0.000 1.398 39 E CB 0.376 29.980 29.700 -0.161 0.000 1.164 39 E HN -0.166 nan 8.360 nan 0.000 0.445 40 D N 0.773 121.012 120.400 -0.269 0.000 2.711 40 D HA 0.028 4.667 4.640 -0.002 0.000 0.204 40 D C 0.191 176.338 176.300 -0.256 0.000 1.257 40 D CA -0.450 53.308 54.000 -0.403 0.000 0.808 40 D CB 0.766 41.389 40.800 -0.296 0.000 1.780 40 D HN 0.134 nan 8.370 nan 0.000 0.537 41 F N 2.002 121.928 119.950 -0.041 0.000 2.333 41 F HA -0.030 4.496 4.527 -0.002 0.000 0.300 41 F C 1.874 177.658 175.800 -0.028 0.000 1.083 41 F CA 0.778 58.758 58.000 -0.033 0.000 1.395 41 F CB -0.767 38.217 39.000 -0.027 0.000 1.056 41 F HN 0.346 nan 8.300 nan 0.000 0.529 42 E N 0.041 120.489 120.200 0.415 0.000 2.476 42 E HA 0.245 4.594 4.350 -0.002 0.000 0.199 42 E C 2.235 178.885 176.600 0.082 0.000 1.021 42 E CA 0.441 56.981 56.400 0.234 0.000 0.907 42 E CB -0.575 29.285 29.700 0.265 0.000 0.974 42 E HN 0.262 nan 8.360 nan 0.000 0.489 43 G N 2.523 111.326 108.800 0.004 0.000 2.480 43 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.216 43 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.216 43 G C -0.637 174.238 174.900 -0.041 0.000 1.200 43 G CA 1.006 46.064 45.100 -0.070 0.000 0.782 43 G HN 0.288 nan 8.290 nan 0.000 0.554 44 P HA -0.064 nan 4.420 nan 0.000 0.214 44 P C -1.292 176.074 177.300 0.111 0.000 1.163 44 P CA 2.031 65.202 63.100 0.118 0.000 0.889 44 P CB -0.769 31.016 31.700 0.141 0.000 0.790 45 P HA -0.154 nan 4.420 nan 0.000 0.215 45 P C 1.624 178.968 177.300 0.072 0.000 1.153 45 P CA 0.949 64.082 63.100 0.055 0.000 0.853 45 P CB -0.463 31.268 31.700 0.051 0.000 0.788 46 L N -0.641 120.624 121.223 0.070 0.000 2.141 46 L HA -0.046 4.292 4.340 -0.002 0.000 0.209 46 L C 2.121 179.064 176.870 0.123 0.000 1.094 46 L CA 1.826 56.714 54.840 0.080 0.000 0.763 46 L CB -1.488 40.606 42.059 0.058 0.000 0.908 46 L HN -0.133 nan 8.230 nan 0.000 0.437 47 A N -0.816 122.080 122.820 0.127 0.000 1.855 47 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 47 A C 2.374 180.112 177.584 0.257 0.000 1.191 47 A CA 2.342 54.527 52.037 0.246 0.000 0.613 47 A CB -1.422 17.645 19.000 0.111 0.000 0.829 47 A HN 0.599 nan 8.150 nan 0.000 0.442 48 T N -1.399 113.249 114.554 0.156 0.000 2.759 48 T HA -0.230 4.119 4.350 -0.002 0.000 0.269 48 T C 1.961 176.761 174.700 0.165 0.000 1.042 48 T CA 1.636 63.713 62.100 -0.039 0.000 1.140 48 T CB -0.353 68.350 68.868 -0.275 0.000 0.864 48 T HN 0.526 nan 8.240 nan 0.000 0.455 49 R N 1.060 121.658 120.500 0.164 0.000 2.073 49 R HA 0.124 4.462 4.340 -0.002 0.000 0.234 49 R C 2.510 178.926 176.300 0.192 0.000 1.134 49 R CA 1.259 57.466 56.100 0.179 0.000 0.952 49 R CB -0.754 29.618 30.300 0.121 0.000 0.850 49 R HN 0.454 nan 8.270 nan 0.000 0.433 50 L N 0.361 121.690 121.223 0.177 0.000 2.131 50 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 50 L C 2.366 179.342 176.870 0.177 0.000 1.092 50 L CA 1.012 55.953 54.840 0.168 0.000 0.759 50 L CB -0.338 41.818 42.059 0.161 0.000 0.903 50 L HN 0.273 nan 8.230 nan 0.000 0.435 51 L N -0.652 120.693 121.223 0.202 0.000 2.044 51 L HA -0.149 4.189 4.340 -0.002 0.000 0.205 51 L C 2.909 179.943 176.870 0.274 0.000 1.075 51 L CA 1.075 56.036 54.840 0.202 0.000 0.747 51 L CB -0.718 41.488 42.059 0.245 0.000 0.903 51 L HN 0.212 nan 8.230 nan 0.000 0.435 52 A N -0.840 122.221 122.820 0.401 0.000 1.917 52 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 52 A C 2.271 179.954 177.584 0.165 0.000 1.182 52 A CA 2.023 54.238 52.037 0.297 0.000 0.633 52 A CB -1.048 18.124 19.000 0.288 0.000 0.819 52 A HN 0.546 nan 8.150 nan 0.000 0.448 53 H N -0.094 119.035 119.070 0.099 0.000 2.256 53 H HA -0.118 4.436 4.556 -0.002 0.000 0.299 53 H C 1.774 177.119 175.328 0.030 0.000 1.071 53 H CA 1.926 58.005 56.048 0.052 0.000 1.280 53 H CB -0.041 29.747 29.762 0.045 0.000 1.370 53 H HN 0.271 nan 8.280 nan 0.000 0.490 54 K N 0.800 121.157 120.400 -0.071 0.000 2.074 54 K HA -0.139 4.180 4.320 -0.002 0.000 0.209 54 K C 2.428 178.956 176.600 -0.120 0.000 1.048 54 K CA 1.020 57.226 56.287 -0.135 0.000 0.926 54 K CB -0.604 31.849 32.500 -0.078 0.000 0.713 54 K HN 0.463 nan 8.250 nan 0.000 0.444 55 I N 1.195 121.742 120.570 -0.038 0.000 2.454 55 I HA -0.247 3.922 4.170 -0.002 0.000 0.254 55 I C 1.861 177.951 176.117 -0.045 0.000 1.156 55 I CA 1.139 62.431 61.300 -0.013 0.000 1.433 55 I CB -0.147 37.892 38.000 0.064 0.000 1.082 55 I HN 0.227 nan 8.210 nan 0.000 0.432 56 Q N -0.172 119.579 119.800 -0.082 0.000 2.360 56 Q HA 0.077 4.416 4.340 -0.002 0.000 0.202 56 Q C 0.925 176.856 176.000 -0.114 0.000 0.915 56 Q CA -0.156 55.597 55.803 -0.084 0.000 0.943 56 Q CB 0.373 29.069 28.738 -0.069 0.000 1.064 56 Q HN 0.302 nan 8.270 nan 0.000 0.511 57 S N 1.340 116.945 115.700 -0.158 0.000 2.549 57 S HA 0.039 4.508 4.470 -0.002 0.000 0.286 57 S C -1.701 172.860 174.600 -0.064 0.000 1.314 57 S CA -1.193 56.922 58.200 -0.141 0.000 1.062 57 S CB 0.754 63.863 63.200 -0.152 0.000 0.865 57 S HN -0.030 nan 8.310 nan 0.000 0.498 58 P HA -0.052 nan 4.420 nan 0.000 0.220 58 P C -0.256 177.045 177.300 0.001 0.000 1.148 58 P CA 0.988 64.080 63.100 -0.012 0.000 0.803 58 P CB 0.043 31.741 31.700 -0.004 0.000 0.782 59 Q N 0.287 120.085 119.800 -0.003 0.000 2.348 59 Q HA 0.002 4.340 4.340 -0.002 0.000 0.251 59 Q C 1.261 177.284 176.000 0.037 0.000 1.113 59 Q CA -0.009 55.809 55.803 0.025 0.000 0.902 59 Q CB 0.436 29.188 28.738 0.024 0.000 1.333 59 Q HN 0.311 nan 8.270 nan 0.000 0.457 60 E N 4.109 124.348 120.200 0.066 0.000 2.086 60 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 60 E C 1.054 177.743 176.600 0.148 0.000 1.012 60 E CA 1.472 57.925 56.400 0.088 0.000 0.812 60 E CB 0.031 29.790 29.700 0.098 0.000 0.743 60 E HN 0.875 nan 8.360 nan 0.000 0.453 61 W N 1.452 122.733 121.300 -0.031 0.000 2.421 61 W HA -0.177 4.482 4.660 -0.002 0.000 0.270 61 W C 1.847 178.337 176.519 -0.049 0.000 1.233 61 W CA 1.253 58.575 57.345 -0.039 0.000 1.226 61 W CB 0.135 29.572 29.460 -0.038 0.000 1.121 61 W HN 0.253 nan 8.180 nan 0.000 0.579 62 E N 0.436 120.544 120.200 -0.154 0.000 2.051 62 E HA -0.122 4.226 4.350 -0.002 0.000 0.189 62 E C 2.349 178.806 176.600 -0.238 0.000 0.979 62 E CA 1.338 57.579 56.400 -0.266 0.000 0.803 62 E CB -0.372 29.242 29.700 -0.144 0.000 0.761 62 E HN 0.099 nan 8.360 nan 0.000 0.451 63 A N 1.256 123.999 122.820 -0.130 0.000 1.930 63 A HA -0.114 4.205 4.320 -0.002 0.000 0.217 63 A C 2.117 179.647 177.584 -0.090 0.000 1.175 63 A CA 0.989 52.971 52.037 -0.091 0.000 0.627 63 A CB -0.444 18.531 19.000 -0.041 0.000 0.815 63 A HN 0.330 nan 8.150 nan 0.000 0.443 64 I N 0.194 120.716 120.570 -0.080 0.000 2.226 64 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 64 I C 2.542 178.546 176.117 -0.189 0.000 1.100 64 I CA 1.464 62.735 61.300 -0.049 0.000 1.374 64 I CB -1.524 36.543 38.000 0.113 0.000 1.057 64 I HN 0.496 nan 8.210 nan 0.000 0.413 65 Q N 0.318 119.848 119.800 -0.449 0.000 2.123 65 Q HA -0.080 4.258 4.340 -0.002 0.000 0.199 65 Q C 2.420 178.234 176.000 -0.310 0.000 0.966 65 Q CA 1.530 57.017 55.803 -0.527 0.000 0.845 65 Q CB -0.144 28.094 28.738 -0.833 0.000 0.907 65 Q HN 0.513 nan 8.270 nan 0.000 0.439 66 A N 1.218 123.892 122.820 -0.244 0.000 1.902 66 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 66 A C 2.096 179.665 177.584 -0.026 0.000 1.181 66 A CA 1.088 53.038 52.037 -0.144 0.000 0.623 66 A CB -0.704 18.236 19.000 -0.100 0.000 0.818 66 A HN 0.274 nan 8.150 nan 0.000 0.443 67 L N -0.722 120.502 121.223 0.002 0.000 2.083 67 L HA -0.163 4.176 4.340 -0.002 0.000 0.209 67 L C 2.711 179.639 176.870 0.097 0.000 1.083 67 L CA 1.690 56.582 54.840 0.087 0.000 0.752 67 L CB -0.774 41.324 42.059 0.065 0.000 0.899 67 L HN 0.341 nan 8.230 nan 0.000 0.433 68 T N -0.844 113.721 114.554 0.018 0.000 2.833 68 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 68 T C 1.969 176.728 174.700 0.098 0.000 1.054 68 T CA 1.079 63.206 62.100 0.045 0.000 1.135 68 T CB -0.059 68.756 68.868 -0.088 0.000 0.869 68 T HN 0.069 nan 8.240 nan 0.000 0.466 69 V N 1.236 121.168 119.914 0.030 0.000 2.379 69 V HA -0.062 4.057 4.120 -0.002 0.000 0.245 69 V C 2.332 178.546 176.094 0.198 0.000 1.044 69 V CA 1.106 63.447 62.300 0.069 0.000 1.036 69 V CB -0.542 31.220 31.823 -0.102 0.000 0.664 69 V HN 0.330 nan 8.190 nan 0.000 0.453 70 L N 0.492 121.862 121.223 0.244 0.000 2.017 70 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 70 L C 2.462 179.618 176.870 0.477 0.000 1.073 70 L CA 2.450 57.530 54.840 0.400 0.000 0.745 70 L CB -0.701 41.638 42.059 0.468 0.000 0.894 70 L HN 0.471 nan 8.230 nan 0.000 0.432 71 E N -1.446 119.005 120.200 0.418 0.000 2.085 71 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 71 E C 1.837 178.651 176.600 0.357 0.000 0.994 71 E CA 1.880 58.531 56.400 0.417 0.000 0.801 71 E CB -0.085 29.771 29.700 0.260 0.000 0.743 71 E HN 0.592 nan 8.360 nan 0.000 0.453 72 T N 0.027 114.764 114.554 0.305 0.000 2.701 72 T HA -0.153 4.195 4.350 -0.002 0.000 0.263 72 T C 2.040 176.869 174.700 0.215 0.000 1.040 72 T CA 1.303 63.562 62.100 0.264 0.000 1.147 72 T CB -0.468 68.590 68.868 0.318 0.000 0.865 72 T HN 0.341 nan 8.240 nan 0.000 0.426 73 c N 1.494 120.211 118.600 0.194 0.000 2.419 73 c HA 0.074 4.643 4.570 -0.002 0.000 0.281 73 c C 2.791 177.026 174.090 0.241 0.000 1.336 73 c CA 0.245 56.607 56.329 0.056 0.000 1.770 73 c CB -1.148 41.177 42.510 -0.308 0.000 1.929 73 c HN 0.468 nan 8.230 nan 0.000 0.509 74 M N 1.040 120.882 119.600 0.403 0.000 2.159 74 M HA -0.104 4.375 4.480 -0.002 0.000 0.263 74 M C 2.142 178.651 176.300 0.349 0.000 1.063 74 M CA 1.555 57.079 55.300 0.372 0.000 1.110 74 M CB -0.938 31.770 32.600 0.180 0.000 1.374 74 M HN 0.469 nan 8.290 nan 0.000 0.411 75 K N 0.188 120.750 120.400 0.269 0.000 2.097 75 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 75 K C 0.936 177.631 176.600 0.158 0.000 1.050 75 K CA 1.416 57.821 56.287 0.197 0.000 0.938 75 K CB -0.112 32.475 32.500 0.144 0.000 0.718 75 K HN 0.334 nan 8.250 nan 0.000 0.442 76 S N 0.253 116.027 115.700 0.122 0.000 2.257 76 S HA 0.427 4.896 4.470 -0.002 0.000 0.191 76 S C -0.461 174.136 174.600 -0.006 0.000 1.386 76 S CA -0.996 57.231 58.200 0.046 0.000 1.233 76 S CB -0.094 63.115 63.200 0.015 0.000 1.138 76 S HN 0.136 nan 8.310 nan 0.000 0.483 77 C N 0.144 119.432 119.300 -0.020 0.000 3.307 77 C HA 0.827 5.286 4.460 -0.002 0.000 0.333 77 C C 1.124 175.853 174.990 -0.436 0.000 1.291 77 C CA -0.745 58.182 59.018 -0.150 0.000 1.273 77 C CB 1.292 29.002 27.740 -0.051 0.000 1.580 77 C HN 0.797 nan 8.230 nan 0.000 0.481 78 G N 0.630 109.220 108.800 -0.351 0.000 2.531 78 G HA2 0.344 4.303 3.960 -0.002 0.000 0.253 78 G HA3 0.344 4.303 3.960 -0.002 0.000 0.253 78 G C 0.759 175.390 174.900 -0.447 0.000 1.439 78 G CA -0.158 44.717 45.100 -0.375 0.000 1.056 78 G HN 0.859 nan 8.290 nan 0.000 0.555 79 K N -0.691 119.584 120.400 -0.208 0.000 2.147 79 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 79 K C 2.765 179.321 176.600 -0.073 0.000 1.049 79 K CA 0.833 57.060 56.287 -0.100 0.000 0.936 79 K CB -0.086 32.385 32.500 -0.049 0.000 0.722 79 K HN 0.346 nan 8.250 nan 0.000 0.446 80 R N -0.615 119.845 120.500 -0.067 0.000 2.133 80 R HA -0.215 4.124 4.340 -0.002 0.000 0.245 80 R C 2.127 178.435 176.300 0.014 0.000 1.137 80 R CA 2.360 58.447 56.100 -0.021 0.000 0.947 80 R CB -0.446 29.844 30.300 -0.015 0.000 0.865 80 R HN 0.254 nan 8.270 nan 0.000 0.437 81 F N -0.138 119.727 119.950 -0.142 0.000 2.317 81 F HA -0.028 4.497 4.527 -0.002 0.000 0.293 81 F C 2.056 177.814 175.800 -0.069 0.000 1.085 81 F CA 1.025 58.950 58.000 -0.125 0.000 1.390 81 F CB 0.067 38.989 39.000 -0.131 0.000 1.077 81 F HN 0.100 nan 8.300 nan 0.000 0.517 82 H N -0.632 118.308 119.070 -0.217 0.000 2.456 82 H HA -0.168 4.387 4.556 -0.002 0.000 0.296 82 H C 1.215 176.333 175.328 -0.349 0.000 1.079 82 H CA 1.010 56.855 56.048 -0.338 0.000 1.322 82 H CB 0.051 29.700 29.762 -0.189 0.000 1.388 82 H HN 0.293 nan 8.280 nan 0.000 0.538 83 D N 0.247 120.570 120.400 -0.128 0.000 2.194 83 D HA -0.091 4.547 4.640 -0.002 0.000 0.204 83 D C 2.049 178.227 176.300 -0.204 0.000 0.964 83 D CA 0.531 54.443 54.000 -0.146 0.000 0.846 83 D CB 0.034 40.780 40.800 -0.089 0.000 0.962 83 D HN 0.352 nan 8.370 nan 0.000 0.490 84 E N 0.562 120.605 120.200 -0.262 0.000 2.106 84 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 84 E C 2.299 178.687 176.600 -0.354 0.000 0.984 84 E CA 0.348 56.586 56.400 -0.271 0.000 0.806 84 E CB -0.060 29.479 29.700 -0.268 0.000 0.750 84 E HN 0.146 nan 8.360 nan 0.000 0.458 85 V N 0.409 119.971 119.914 -0.587 0.000 2.719 85 V HA -0.083 4.036 4.120 -0.002 0.000 0.252 85 V C 2.270 178.246 176.094 -0.197 0.000 1.065 85 V CA 1.620 63.621 62.300 -0.498 0.000 1.086 85 V CB -0.582 30.733 31.823 -0.846 0.000 0.700 85 V HN 0.286 nan 8.190 nan 0.000 0.467 86 G N -0.190 108.446 108.800 -0.274 0.000 2.448 86 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.218 86 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.218 86 G C 0.832 175.573 174.900 -0.264 0.000 1.135 86 G CA -0.022 44.936 45.100 -0.237 0.000 0.784 86 G HN 0.426 nan 8.290 nan 0.000 0.543 87 K N 0.011 120.291 120.400 -0.199 0.000 2.382 87 K HA 0.168 4.487 4.320 -0.002 0.000 0.275 87 K C 0.545 177.076 176.600 -0.115 0.000 1.009 87 K CA -0.610 55.559 56.287 -0.198 0.000 0.970 87 K CB 0.640 33.094 32.500 -0.076 0.000 0.934 87 K HN 0.050 nan 8.250 nan 0.000 0.479 88 F N 1.517 121.486 119.950 0.033 0.000 2.307 88 F HA -0.134 4.392 4.527 -0.002 0.000 0.301 88 F C 2.307 178.120 175.800 0.021 0.000 1.076 88 F CA 0.953 58.966 58.000 0.021 0.000 1.383 88 F CB -0.463 38.542 39.000 0.008 0.000 1.055 88 F HN 0.576 nan 8.300 nan 0.000 0.526 89 R N -0.231 120.385 120.500 0.194 0.000 2.170 89 R HA -0.229 4.110 4.340 -0.002 0.000 0.242 89 R C 1.839 178.243 176.300 0.174 0.000 1.145 89 R CA 1.709 57.897 56.100 0.146 0.000 0.984 89 R CB -0.727 29.641 30.300 0.114 0.000 0.869 89 R HN 0.305 nan 8.270 nan 0.000 0.455 90 F N -0.686 119.281 119.950 0.029 0.000 2.480 90 F HA 0.253 4.779 4.527 -0.002 0.000 0.280 90 F C 1.530 177.361 175.800 0.052 0.000 1.002 90 F CA 0.296 58.308 58.000 0.021 0.000 1.325 90 F CB -0.250 38.729 39.000 -0.035 0.000 1.134 90 F HN -0.069 nan 8.300 nan 0.000 0.646 91 L N 0.887 122.093 121.223 -0.029 0.000 2.089 91 L HA -0.322 4.016 4.340 -0.002 0.000 0.213 91 L C 2.172 178.986 176.870 -0.094 0.000 1.079 91 L CA 1.481 56.284 54.840 -0.061 0.000 0.758 91 L CB -0.990 41.171 42.059 0.170 0.000 0.891 91 L HN 0.248 nan 8.230 nan 0.000 0.433 92 N N -0.135 118.549 118.700 -0.028 0.000 2.061 92 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 92 N C 1.727 177.121 175.510 -0.192 0.000 1.030 92 N CA 1.305 54.295 53.050 -0.100 0.000 0.856 92 N CB -0.267 38.174 38.487 -0.077 0.000 1.023 92 N HN 0.360 nan 8.380 nan 0.000 0.424 93 E N 1.051 121.123 120.200 -0.214 0.000 2.130 93 E HA -0.124 4.225 4.350 -0.002 0.000 0.196 93 E C 2.276 178.737 176.600 -0.232 0.000 0.998 93 E CA 0.504 56.775 56.400 -0.215 0.000 0.806 93 E CB -0.406 29.174 29.700 -0.200 0.000 0.738 93 E HN 0.448 nan 8.360 nan 0.000 0.459 94 L N 0.208 121.246 121.223 -0.308 0.000 2.056 94 L HA -0.093 4.245 4.340 -0.002 0.000 0.207 94 L C 2.603 179.415 176.870 -0.096 0.000 1.078 94 L CA 0.769 55.498 54.840 -0.185 0.000 0.749 94 L CB -0.426 41.536 42.059 -0.162 0.000 0.901 94 L HN 0.063 nan 8.230 nan 0.000 0.433 95 I N 0.045 120.554 120.570 -0.102 0.000 2.264 95 I HA -0.314 3.855 4.170 -0.002 0.000 0.248 95 I C 2.538 178.596 176.117 -0.099 0.000 1.111 95 I CA 1.423 62.680 61.300 -0.071 0.000 1.382 95 I CB -0.273 37.674 38.000 -0.088 0.000 1.060 95 I HN 0.233 nan 8.210 nan 0.000 0.418 96 K N 0.256 120.529 120.400 -0.212 0.000 2.103 96 K HA -0.143 4.176 4.320 -0.002 0.000 0.207 96 K C 2.004 178.601 176.600 -0.006 0.000 1.048 96 K CA 1.314 57.471 56.287 -0.215 0.000 0.930 96 K CB -0.158 32.196 32.500 -0.242 0.000 0.716 96 K HN 0.186 nan 8.250 nan 0.000 0.444 97 V N 0.962 120.859 119.914 -0.027 0.000 2.548 97 V HA -0.167 3.952 4.120 -0.002 0.000 0.249 97 V C 2.163 178.274 176.094 0.028 0.000 1.055 97 V CA 1.669 63.970 62.300 0.003 0.000 1.065 97 V CB -0.183 31.630 31.823 -0.016 0.000 0.681 97 V HN 0.252 nan 8.190 nan 0.000 0.462 98 V N -3.616 116.316 119.914 0.031 0.000 3.307 98 V HA 0.230 4.348 4.120 -0.002 0.000 0.253 98 V C 1.173 177.303 176.094 0.060 0.000 1.149 98 V CA 0.571 62.895 62.300 0.039 0.000 1.112 98 V CB 0.310 32.153 31.823 0.033 0.000 0.777 98 V HN 0.312 nan 8.190 nan 0.000 0.464 99 S N 1.767 117.531 115.700 0.107 0.000 2.474 99 S HA 0.392 4.861 4.470 -0.002 0.000 0.276 99 S C -1.310 173.363 174.600 0.123 0.000 1.227 99 S CA -0.912 57.375 58.200 0.146 0.000 1.050 99 S CB 1.233 64.609 63.200 0.293 0.000 0.939 99 S HN 0.290 nan 8.310 nan 0.000 0.490 100 P HA -0.067 nan 4.420 nan 0.000 0.219 100 P C 0.975 178.237 177.300 -0.063 0.000 1.146 100 P CA 0.827 63.926 63.100 -0.002 0.000 0.808 100 P CB 0.163 31.852 31.700 -0.018 0.000 0.779 101 K N -2.299 118.013 120.400 -0.147 0.000 2.442 101 K HA -0.136 4.183 4.320 -0.002 0.000 0.198 101 K C 0.610 176.818 176.600 -0.653 0.000 1.044 101 K CA 1.224 57.263 56.287 -0.413 0.000 0.948 101 K CB -0.044 32.122 32.500 -0.557 0.000 0.762 101 K HN 0.165 nan 8.250 nan 0.000 0.472 102 Y N -1.708 118.585 120.300 -0.012 0.000 2.888 102 Y HA 0.194 4.742 4.550 -0.002 0.000 0.125 102 Y C 1.184 177.080 175.900 -0.008 0.000 0.880 102 Y CA -0.499 57.595 58.100 -0.010 0.000 1.860 102 Y CB 0.324 38.777 38.460 -0.011 0.000 1.224 102 Y HN -0.274 nan 8.280 nan 0.000 0.288 103 L N 0.183 121.526 121.223 0.200 0.000 2.693 103 L HA 0.314 4.653 4.340 -0.002 0.000 0.235 103 L C 2.047 178.955 176.870 0.064 0.000 1.127 103 L CA 0.542 55.438 54.840 0.094 0.000 0.914 103 L CB -0.299 41.800 42.059 0.067 0.000 1.193 103 L HN 0.562 nan 8.230 nan 0.000 0.502 104 G N 0.501 109.348 108.800 0.077 0.000 2.469 104 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 104 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 104 G C 1.634 176.549 174.900 0.026 0.000 1.136 104 G CA 1.257 46.386 45.100 0.049 0.000 0.759 104 G HN 0.377 nan 8.290 nan 0.000 0.562 105 S N 0.224 115.935 115.700 0.018 0.000 2.383 105 S HA -0.036 4.433 4.470 -0.002 0.000 0.227 105 S C 2.137 176.743 174.600 0.010 0.000 1.026 105 S CA 0.853 59.058 58.200 0.008 0.000 0.981 105 S CB -0.099 63.100 63.200 -0.001 0.000 0.818 105 S HN 0.445 nan 8.310 nan 0.000 0.472 106 R N 0.819 121.328 120.500 0.015 0.000 2.317 106 R HA 0.185 4.524 4.340 -0.002 0.000 0.208 106 R C -0.189 176.120 176.300 0.014 0.000 0.914 106 R CA 0.185 56.293 56.100 0.013 0.000 1.060 106 R CB 0.172 30.480 30.300 0.014 0.000 1.015 106 R HN 0.130 nan 8.270 nan 0.000 0.498 107 T N 1.436 116.000 114.554 0.017 0.000 2.845 107 T HA 0.108 4.457 4.350 -0.002 0.000 0.288 107 T C 0.209 174.919 174.700 0.017 0.000 0.980 107 T CA -0.476 61.634 62.100 0.016 0.000 1.071 107 T CB 1.606 70.486 68.868 0.018 0.000 0.941 107 T HN 0.181 nan 8.240 nan 0.000 0.487 108 S N 2.338 118.049 115.700 0.019 0.000 2.546 108 S HA 0.032 4.500 4.470 -0.002 0.000 0.290 108 S C 1.227 175.839 174.600 0.020 0.000 1.290 108 S CA -0.474 57.738 58.200 0.020 0.000 1.069 108 S CB 0.667 63.884 63.200 0.027 0.000 0.846 108 S HN 0.733 nan 8.310 nan 0.000 0.495 109 E N 2.513 122.723 120.200 0.016 0.000 2.171 109 E HA -0.190 4.159 4.350 -0.002 0.000 0.197 109 E C 1.836 178.447 176.600 0.019 0.000 0.997 109 E CA 1.768 58.177 56.400 0.015 0.000 0.810 109 E CB -0.134 29.573 29.700 0.010 0.000 0.738 109 E HN 0.853 nan 8.360 nan 0.000 0.467 110 K N -0.597 119.818 120.400 0.024 0.000 1.985 110 K HA -0.126 4.193 4.320 -0.002 0.000 0.210 110 K C 1.951 178.571 176.600 0.034 0.000 1.047 110 K CA 1.565 57.871 56.287 0.031 0.000 0.932 110 K CB -0.200 32.324 32.500 0.040 0.000 0.716 110 K HN 0.021 nan 8.250 nan 0.000 0.439 111 V N 1.743 121.678 119.914 0.036 0.000 2.380 111 V HA -0.287 3.832 4.120 -0.002 0.000 0.251 111 V C 2.223 178.332 176.094 0.025 0.000 1.063 111 V CA 1.913 64.233 62.300 0.032 0.000 1.055 111 V CB -0.422 31.417 31.823 0.027 0.000 0.657 111 V HN 0.363 nan 8.190 nan 0.000 0.455 112 K N 0.026 120.439 120.400 0.022 0.000 2.001 112 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 112 K C 2.013 178.625 176.600 0.021 0.000 1.048 112 K CA 1.903 58.203 56.287 0.021 0.000 0.932 112 K CB -0.337 32.175 32.500 0.019 0.000 0.715 112 K HN 0.566 nan 8.250 nan 0.000 0.437 113 N N 0.726 119.436 118.700 0.018 0.000 2.104 113 N HA -0.206 4.533 4.740 -0.002 0.000 0.190 113 N C 1.786 177.302 175.510 0.010 0.000 1.024 113 N CA 1.139 54.198 53.050 0.015 0.000 0.853 113 N CB 0.002 38.496 38.487 0.013 0.000 1.008 113 N HN 0.125 nan 8.380 nan 0.000 0.424 114 K N 1.131 121.538 120.400 0.012 0.000 2.057 114 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 114 K C 1.889 178.473 176.600 -0.027 0.000 1.049 114 K CA 0.976 57.263 56.287 0.000 0.000 0.931 114 K CB -0.025 32.487 32.500 0.020 0.000 0.714 114 K HN 0.148 nan 8.250 nan 0.000 0.440 115 I N 1.119 121.687 120.570 -0.005 0.000 2.208 115 I HA -0.317 3.851 4.170 -0.002 0.000 0.245 115 I C 2.108 178.210 176.117 -0.024 0.000 1.097 115 I CA 1.186 62.481 61.300 -0.008 0.000 1.363 115 I CB -0.219 37.797 38.000 0.026 0.000 1.051 115 I HN 0.204 nan 8.210 nan 0.000 0.413 116 L N 0.193 121.429 121.223 0.022 0.000 2.093 116 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 116 L C 2.433 179.330 176.870 0.046 0.000 1.085 116 L CA 1.367 56.261 54.840 0.090 0.000 0.755 116 L CB -0.574 41.541 42.059 0.093 0.000 0.904 116 L HN 0.264 nan 8.230 nan 0.000 0.435 117 E N 0.221 120.405 120.200 -0.027 0.000 2.072 117 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 117 E C 2.343 178.810 176.600 -0.222 0.000 0.985 117 E CA 0.971 57.339 56.400 -0.053 0.000 0.801 117 E CB -0.091 29.581 29.700 -0.047 0.000 0.750 117 E HN 0.413 nan 8.360 nan 0.000 0.452 118 L N 0.678 121.666 121.223 -0.392 0.000 1.976 118 L HA -0.225 4.114 4.340 -0.002 0.000 0.209 118 L C 2.566 178.722 176.870 -1.190 0.000 1.071 118 L CA 1.105 55.377 54.840 -0.947 0.000 0.746 118 L CB -0.619 40.797 42.059 -1.072 0.000 0.890 118 L HN 0.186 nan 8.230 nan 0.000 0.432 119 L N -1.378 119.476 121.223 -0.615 0.000 2.043 119 L HA -0.305 4.033 4.340 -0.002 0.000 0.212 119 L C 2.679 179.334 176.870 -0.357 0.000 1.075 119 L CA 1.528 56.261 54.840 -0.179 0.000 0.752 119 L CB -0.699 41.461 42.059 0.169 0.000 0.891 119 L HN 0.238 nan 8.230 nan 0.000 0.432 120 Y N 0.134 120.051 120.300 -0.638 0.000 2.133 120 Y HA -0.286 4.263 4.550 -0.002 0.000 0.287 120 Y C 3.011 178.664 175.900 -0.412 0.000 1.134 120 Y CA 1.494 59.127 58.100 -0.779 0.000 1.133 120 Y CB -0.617 37.541 38.460 -0.503 0.000 0.987 120 Y HN 0.120 nan 8.280 nan 0.000 0.502 121 S N -0.249 115.163 115.700 -0.481 0.000 2.392 121 S HA -0.234 4.235 4.470 -0.002 0.000 0.232 121 S C 1.882 176.323 174.600 -0.266 0.000 1.041 121 S CA 1.900 59.846 58.200 -0.423 0.000 1.026 121 S CB -0.654 62.316 63.200 -0.383 0.000 0.845 121 S HN 0.663 nan 8.310 nan 0.000 0.465 122 W N 1.618 122.780 121.300 -0.231 0.000 2.476 122 W HA 0.110 4.769 4.660 -0.002 0.000 0.281 122 W C 2.784 179.164 176.519 -0.231 0.000 1.230 122 W CA 1.258 58.481 57.345 -0.202 0.000 1.287 122 W CB -1.837 27.535 29.460 -0.147 0.000 1.108 122 W HN 0.550 nan 8.180 nan 0.000 0.567 123 T N -2.076 112.426 114.554 -0.087 0.000 2.962 123 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 123 T C 1.778 176.374 174.700 -0.173 0.000 1.088 123 T CA 1.275 63.300 62.100 -0.124 0.000 1.127 123 T CB -0.697 68.058 68.868 -0.188 0.000 0.883 123 T HN -0.087 nan 8.240 nan 0.000 0.493 124 V N 1.279 121.017 119.914 -0.294 0.000 2.436 124 V HA 0.264 4.382 4.120 -0.002 0.000 0.240 124 V C 2.940 178.954 176.094 -0.132 0.000 1.040 124 V CA 1.415 63.561 62.300 -0.256 0.000 1.052 124 V CB -0.988 30.584 31.823 -0.418 0.000 0.707 124 V HN 0.595 nan 8.190 nan 0.000 0.469 125 G N -0.789 107.949 108.800 -0.104 0.000 2.813 125 G HA2 0.091 4.050 3.960 -0.002 0.000 0.209 125 G HA3 0.091 4.050 3.960 -0.002 0.000 0.209 125 G C 0.717 175.598 174.900 -0.033 0.000 1.150 125 G CA 0.237 45.311 45.100 -0.044 0.000 0.785 125 G HN 0.448 nan 8.290 nan 0.000 0.535 126 L N 1.026 122.224 121.223 -0.042 0.000 2.669 126 L HA 0.233 4.572 4.340 -0.002 0.000 0.273 126 L C -1.525 175.316 176.870 -0.048 0.000 1.441 126 L CA -1.100 53.703 54.840 -0.061 0.000 0.745 126 L CB 2.119 44.096 42.059 -0.137 0.000 1.044 126 L HN -0.071 nan 8.230 nan 0.000 0.523 127 P HA -0.190 nan 4.420 nan 0.000 0.220 127 P C 0.797 178.087 177.300 -0.017 0.000 1.144 127 P CA 1.262 64.350 63.100 -0.022 0.000 0.800 127 P CB 0.529 32.219 31.700 -0.016 0.000 0.772 128 E N 0.846 121.032 120.200 -0.024 0.000 2.033 128 E HA -0.169 4.180 4.350 -0.002 0.000 0.199 128 E C 0.909 177.488 176.600 -0.035 0.000 1.011 128 E CA 0.969 57.355 56.400 -0.023 0.000 0.815 128 E CB -1.039 28.648 29.700 -0.021 0.000 0.755 128 E HN 0.351 nan 8.360 nan 0.000 0.451 129 E N 1.539 121.704 120.200 -0.058 0.000 1.909 129 E HA -0.048 4.300 4.350 -0.002 0.000 0.253 129 E C 0.926 177.495 176.600 -0.051 0.000 1.268 129 E CA 0.056 56.407 56.400 -0.081 0.000 0.999 129 E CB 0.281 29.904 29.700 -0.128 0.000 1.072 129 E HN 0.079 nan 8.360 nan 0.000 0.428 130 V N 3.145 123.036 119.914 -0.039 0.000 2.332 130 V HA -0.311 3.808 4.120 -0.002 0.000 0.248 130 V C 2.199 178.297 176.094 0.007 0.000 1.055 130 V CA 1.731 64.031 62.300 -0.001 0.000 1.038 130 V CB -0.340 31.489 31.823 0.011 0.000 0.651 130 V HN 0.503 nan 8.190 nan 0.000 0.450 131 K N -0.207 120.137 120.400 -0.094 0.000 2.113 131 K HA -0.162 4.157 4.320 -0.002 0.000 0.208 131 K C 2.042 178.628 176.600 -0.023 0.000 1.047 131 K CA 1.699 57.861 56.287 -0.209 0.000 0.928 131 K CB -0.340 31.732 32.500 -0.713 0.000 0.716 131 K HN 0.411 nan 8.250 nan 0.000 0.446 132 I N 0.707 121.268 120.570 -0.014 0.000 2.142 132 I HA -0.296 3.872 4.170 -0.002 0.000 0.240 132 I C 2.507 178.738 176.117 0.191 0.000 1.078 132 I CA 1.213 62.576 61.300 0.105 0.000 1.343 132 I CB -0.363 37.688 38.000 0.085 0.000 1.046 132 I HN 0.176 nan 8.210 nan 0.000 0.405 133 A N 0.098 123.006 122.820 0.147 0.000 1.877 133 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 133 A C 2.287 180.013 177.584 0.236 0.000 1.186 133 A CA 1.916 54.072 52.037 0.198 0.000 0.620 133 A CB -0.721 18.357 19.000 0.129 0.000 0.822 133 A HN 0.485 nan 8.150 nan 0.000 0.443 134 E N -0.235 120.085 120.200 0.200 0.000 2.097 134 E HA -0.197 4.152 4.350 -0.002 0.000 0.196 134 E C 2.117 178.859 176.600 0.238 0.000 1.000 134 E CA 1.227 57.757 56.400 0.217 0.000 0.804 134 E CB -0.238 29.625 29.700 0.272 0.000 0.740 134 E HN 0.567 nan 8.360 nan 0.000 0.454 135 A N 0.079 123.085 122.820 0.309 0.000 1.897 135 A HA -0.178 4.141 4.320 -0.002 0.000 0.215 135 A C 2.018 179.731 177.584 0.215 0.000 1.181 135 A CA 1.306 53.507 52.037 0.273 0.000 0.620 135 A CB -0.882 18.320 19.000 0.337 0.000 0.821 135 A HN 0.550 nan 8.150 nan 0.000 0.443 136 Y N 0.421 120.805 120.300 0.140 0.000 2.207 136 Y HA -0.253 4.296 4.550 -0.002 0.000 0.287 136 Y C 2.499 178.457 175.900 0.096 0.000 1.156 136 Y CA 2.328 60.500 58.100 0.120 0.000 1.182 136 Y CB -0.430 38.117 38.460 0.144 0.000 0.979 136 Y HN 0.412 nan 8.280 nan 0.000 0.521 137 Q N -0.143 119.701 119.800 0.074 0.000 2.050 137 Q HA -0.211 4.127 4.340 -0.002 0.000 0.202 137 Q C 2.546 178.506 176.000 -0.066 0.000 0.980 137 Q CA 2.141 57.933 55.803 -0.019 0.000 0.840 137 Q CB -0.394 28.390 28.738 0.077 0.000 0.898 137 Q HN 0.596 nan 8.270 nan 0.000 0.424 138 M N -0.588 119.006 119.600 -0.011 0.000 2.108 138 M HA -0.186 4.293 4.480 -0.002 0.000 0.261 138 M C 1.653 177.919 176.300 -0.055 0.000 1.066 138 M CA 1.424 56.711 55.300 -0.022 0.000 1.107 138 M CB -0.082 32.518 32.600 -0.000 0.000 1.356 138 M HN 0.327 nan 8.290 nan 0.000 0.406 139 L N -0.406 120.770 121.223 -0.079 0.000 2.201 139 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 139 L C 2.433 179.204 176.870 -0.165 0.000 1.105 139 L CA 1.072 55.854 54.840 -0.098 0.000 0.775 139 L CB -0.568 41.440 42.059 -0.084 0.000 0.913 139 L HN 0.348 nan 8.230 nan 0.000 0.440 140 K N 0.803 121.046 120.400 -0.262 0.000 1.991 140 K HA -0.163 4.155 4.320 -0.002 0.000 0.207 140 K C 2.107 178.629 176.600 -0.130 0.000 1.045 140 K CA 1.237 57.372 56.287 -0.253 0.000 0.937 140 K CB 0.127 32.424 32.500 -0.338 0.000 0.720 140 K HN 0.027 nan 8.250 nan 0.000 0.438 141 K N 0.616 120.958 120.400 -0.098 0.000 2.152 141 K HA -0.162 4.156 4.320 -0.002 0.000 0.206 141 K C 2.008 178.580 176.600 -0.048 0.000 1.048 141 K CA 1.351 57.604 56.287 -0.057 0.000 0.933 141 K CB -0.011 32.467 32.500 -0.038 0.000 0.721 141 K HN 0.210 nan 8.250 nan 0.000 0.447 142 Q N -0.532 119.237 119.800 -0.051 0.000 2.515 142 Q HA -0.033 4.306 4.340 -0.002 0.000 0.212 142 Q C 0.710 176.687 176.000 -0.038 0.000 0.970 142 Q CA 0.723 56.504 55.803 -0.037 0.000 0.941 142 Q CB 0.180 28.902 28.738 -0.027 0.000 0.998 142 Q HN 0.501 nan 8.270 nan 0.000 0.518 143 G N 0.148 108.918 108.800 -0.050 0.000 2.179 143 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.260 143 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.260 143 G C 0.630 175.504 174.900 -0.045 0.000 0.977 143 G CA 0.479 45.552 45.100 -0.045 0.000 0.641 143 G HN 0.458 nan 8.290 nan 0.000 0.533 144 I N -0.046 120.495 120.570 -0.049 0.000 3.111 144 I HA 0.112 4.281 4.170 -0.002 0.000 0.272 144 I C 1.146 177.233 176.117 -0.050 0.000 1.268 144 I CA 0.635 61.912 61.300 -0.039 0.000 1.467 144 I CB -0.092 37.893 38.000 -0.025 0.000 1.087 144 I HN 0.142 nan 8.210 nan 0.000 0.467 145 V N 0.000 119.865 119.914 -0.082 0.000 2.409 145 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 145 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 145 V CB 0.000 31.725 31.823 -0.163 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556