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 2bnx_1_B DATA FIRST_RESID 133 DATA SEQUENCE SRSAMMYIQE LRSGLRDMHL LSCLESLRVS LNNNPVSWVQ TFGAEGLASL DATA SEQUENCE LDILKRLHDE KEETSGNYDS RNQHEIIRCL KAFMNNKFGI KTMLETEEGI DATA SEQUENCE LLLVRAMDPA VPNMMIDAAK LLSALCILPQ PEDMNERVLE AMTERAEMDE DATA SEQUENCE VERFQPLLDG LKSGTSIALK VGCLQLINAL ITPAEELDFR VHIRSELMRL DATA SEQUENCE GLHQVLQELR EIENEDMKVQ LCVFDEQGDE DFFDLKGRLD XXXMEMDDFG DATA SEQUENCE EVFQIILNTV KDSKAEPHFL SILQHLLLVR NDYEARPQYY KLIEECVSQI DATA SEQUENCE VLHKNGTDPD FKCRHLQIDI ERLVDQMIDK TKVEKSEAKA TE 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 133 S HA 0.000 nan 4.470 nan 0.000 0.327 133 S C 0.000 174.633 174.600 0.055 0.000 1.055 133 S CA 0.000 58.209 58.200 0.016 0.000 1.107 133 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 134 R N 1.711 122.243 120.500 0.053 0.000 2.389 134 R HA 0.393 4.733 4.340 -0.001 0.000 0.295 134 R C 0.447 176.903 176.300 0.260 0.000 1.075 134 R CA -0.343 55.768 56.100 0.019 0.000 1.005 134 R CB 0.559 30.734 30.300 -0.209 0.000 0.987 134 R HN 0.700 nan 8.270 nan 0.000 0.452 135 S N 1.335 117.162 115.700 0.211 0.000 2.603 135 S HA 0.249 4.718 4.470 -0.001 0.000 0.268 135 S C 1.384 176.235 174.600 0.419 0.000 1.317 135 S CA -0.228 58.182 58.200 0.351 0.000 1.012 135 S CB 1.630 64.924 63.200 0.156 0.000 0.926 135 S HN 0.654 nan 8.310 nan 0.000 0.539 136 A N 2.407 125.353 122.820 0.210 0.000 1.908 136 A HA -0.077 4.242 4.320 -0.001 0.000 0.218 136 A C 2.267 179.989 177.584 0.230 0.000 1.181 136 A CA 1.564 53.659 52.037 0.097 0.000 0.627 136 A CB -0.826 17.916 19.000 -0.429 0.000 0.818 136 A HN 0.813 nan 8.150 nan 0.000 0.445 137 M N -0.995 118.662 119.600 0.095 0.000 2.117 137 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 137 M C 2.318 178.672 176.300 0.090 0.000 1.065 137 M CA 1.661 57.003 55.300 0.071 0.000 1.114 137 M CB -1.121 31.492 32.600 0.021 0.000 1.361 137 M HN 0.665 nan 8.290 nan 0.000 0.408 138 M N -0.304 119.333 119.600 0.062 0.000 2.082 138 M HA -0.271 4.208 4.480 -0.001 0.000 0.258 138 M C 2.058 178.370 176.300 0.020 0.000 1.069 138 M CA 2.077 57.370 55.300 -0.012 0.000 1.102 138 M CB -0.786 31.747 32.600 -0.112 0.000 1.336 138 M HN 0.154 nan 8.290 nan 0.000 0.404 139 Y N 0.770 121.174 120.300 0.173 0.000 2.128 139 Y HA -0.189 4.361 4.550 -0.001 0.000 0.284 139 Y C 2.404 178.434 175.900 0.216 0.000 1.154 139 Y CA 2.040 60.267 58.100 0.211 0.000 1.149 139 Y CB -0.819 37.818 38.460 0.294 0.000 0.976 139 Y HN 0.269 nan 8.280 nan 0.000 0.505 140 I N -0.343 120.452 120.570 0.375 0.000 2.163 140 I HA -0.369 3.801 4.170 -0.001 0.000 0.243 140 I C 2.413 178.598 176.117 0.113 0.000 1.085 140 I CA 1.462 62.877 61.300 0.191 0.000 1.347 140 I CB -0.521 37.513 38.000 0.057 0.000 1.044 140 I HN 0.329 nan 8.210 nan 0.000 0.408 141 Q N 0.432 120.286 119.800 0.089 0.000 2.061 141 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 141 Q C 2.190 178.226 176.000 0.059 0.000 0.984 141 Q CA 1.530 57.365 55.803 0.053 0.000 0.846 141 Q CB -0.185 28.571 28.738 0.031 0.000 0.902 141 Q HN 0.533 nan 8.270 nan 0.000 0.421 142 E N 0.654 120.902 120.200 0.080 0.000 2.085 142 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 142 E C 2.128 178.785 176.600 0.096 0.000 0.994 142 E CA 0.889 57.336 56.400 0.080 0.000 0.801 142 E CB -0.204 29.556 29.700 0.101 0.000 0.743 142 E HN 0.391 nan 8.360 nan 0.000 0.453 143 L N 0.175 121.479 121.223 0.135 0.000 2.265 143 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 143 L C 2.204 179.114 176.870 0.067 0.000 1.117 143 L CA 0.952 55.862 54.840 0.116 0.000 0.782 143 L CB -0.187 41.965 42.059 0.154 0.000 0.914 143 L HN -0.009 nan 8.230 nan 0.000 0.441 144 R N -0.903 119.629 120.500 0.053 0.000 2.362 144 R HA 0.090 4.429 4.340 -0.001 0.000 0.227 144 R C 1.219 177.532 176.300 0.022 0.000 0.905 144 R CA -0.015 56.102 56.100 0.029 0.000 1.067 144 R CB 0.364 30.675 30.300 0.018 0.000 1.078 144 R HN 0.334 nan 8.270 nan 0.000 0.516 145 S N -0.671 115.044 115.700 0.026 0.000 2.549 145 S HA 0.306 4.775 4.470 -0.001 0.000 0.260 145 S C 0.894 175.506 174.600 0.020 0.000 1.217 145 S CA -0.445 57.765 58.200 0.016 0.000 1.001 145 S CB 0.666 63.872 63.200 0.009 0.000 1.059 145 S HN 0.192 nan 8.310 nan 0.000 0.537 146 G N 0.372 109.181 108.800 0.016 0.000 4.662 146 G HA2 0.510 4.469 3.960 -0.001 0.000 0.328 146 G HA3 0.510 4.469 3.960 -0.001 0.000 0.328 146 G C -0.366 174.551 174.900 0.030 0.000 1.451 146 G CA -0.641 44.473 45.100 0.023 0.000 1.154 146 G HN 0.519 nan 8.290 nan 0.000 0.547 147 L N 0.936 122.182 121.223 0.039 0.000 2.456 147 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 147 L C 0.767 177.679 176.870 0.069 0.000 1.189 147 L CA 0.002 54.876 54.840 0.057 0.000 0.846 147 L CB 0.700 42.802 42.059 0.071 0.000 1.111 147 L HN 0.279 nan 8.230 nan 0.000 0.475 148 R N 1.571 122.128 120.500 0.094 0.000 2.837 148 R HA 0.389 4.729 4.340 -0.001 0.000 0.271 148 R C -0.807 175.531 176.300 0.064 0.000 0.993 148 R CA -0.960 55.191 56.100 0.085 0.000 0.931 148 R CB 1.760 32.114 30.300 0.090 0.000 1.206 148 R HN 0.691 nan 8.270 nan 0.000 0.474 149 D N 0.272 120.701 120.400 0.049 0.000 3.528 149 D HA -0.277 4.363 4.640 -0.001 0.000 0.163 149 D C 1.360 177.475 176.300 -0.309 0.000 1.069 149 D CA 1.418 55.390 54.000 -0.046 0.000 1.082 149 D CB -0.452 40.330 40.800 -0.029 0.000 0.538 149 D HN 0.432 nan 8.370 nan 0.000 0.579 150 M N -0.241 118.993 119.600 -0.609 0.000 2.279 150 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 150 M C 2.153 178.224 176.300 -0.381 0.000 1.062 150 M CA 1.793 56.735 55.300 -0.598 0.000 1.099 150 M CB -1.253 30.958 32.600 -0.649 0.000 1.394 150 M HN 0.371 nan 8.290 nan 0.000 0.426 151 H N -0.655 118.342 119.070 -0.122 0.000 2.326 151 H HA -0.110 4.445 4.556 -0.001 0.000 0.301 151 H C 1.932 177.241 175.328 -0.033 0.000 1.081 151 H CA 1.213 57.225 56.048 -0.059 0.000 1.334 151 H CB -0.131 29.610 29.762 -0.035 0.000 1.385 151 H HN 0.145 nan 8.280 nan 0.000 0.504 152 L N 0.558 121.830 121.223 0.082 0.000 1.990 152 L HA -0.176 4.164 4.340 -0.001 0.000 0.213 152 L C 2.150 179.034 176.870 0.025 0.000 1.072 152 L CA 1.347 56.220 54.840 0.056 0.000 0.755 152 L CB -0.811 41.277 42.059 0.047 0.000 0.889 152 L HN 0.261 nan 8.230 nan 0.000 0.432 153 L N -0.585 120.619 121.223 -0.031 0.000 2.042 153 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 153 L C 2.772 179.627 176.870 -0.024 0.000 1.076 153 L CA 2.264 57.079 54.840 -0.041 0.000 0.749 153 L CB -0.946 41.052 42.059 -0.102 0.000 0.893 153 L HN 0.647 nan 8.230 nan 0.000 0.432 154 S N -2.552 113.134 115.700 -0.024 0.000 2.436 154 S HA -0.197 4.272 4.470 -0.001 0.000 0.228 154 S C 2.262 176.898 174.600 0.060 0.000 1.014 154 S CA 0.749 58.953 58.200 0.006 0.000 0.950 154 S CB -1.503 61.695 63.200 -0.003 0.000 0.784 154 S HN 0.616 nan 8.310 nan 0.000 0.504 155 C N 1.623 120.977 119.300 0.089 0.000 2.436 155 C HA 0.081 4.541 4.460 -0.001 0.000 0.277 155 C C 2.616 177.685 174.990 0.132 0.000 1.241 155 C CA 0.932 60.043 59.018 0.155 0.000 1.721 155 C CB -1.669 26.164 27.740 0.155 0.000 2.043 155 C HN 0.699 nan 8.230 nan 0.000 0.472 156 L N 0.704 121.964 121.223 0.061 0.000 2.046 156 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 156 L C 2.764 179.615 176.870 -0.030 0.000 1.077 156 L CA 2.296 57.140 54.840 0.007 0.000 0.747 156 L CB -1.006 41.057 42.059 0.007 0.000 0.896 156 L HN 0.565 nan 8.230 nan 0.000 0.432 157 E N 0.477 120.669 120.200 -0.015 0.000 2.051 157 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 157 E C 2.219 178.801 176.600 -0.030 0.000 0.991 157 E CA 1.894 58.275 56.400 -0.031 0.000 0.799 157 E CB 0.034 29.718 29.700 -0.027 0.000 0.748 157 E HN 0.538 nan 8.360 nan 0.000 0.449 158 S N 0.866 116.580 115.700 0.024 0.000 2.383 158 S HA -0.173 4.296 4.470 -0.001 0.000 0.227 158 S C 2.103 176.675 174.600 -0.047 0.000 1.026 158 S CA 0.939 59.172 58.200 0.056 0.000 0.981 158 S CB -0.569 62.734 63.200 0.172 0.000 0.818 158 S HN 0.321 nan 8.310 nan 0.000 0.472 159 L N 2.396 123.491 121.223 -0.214 0.000 2.021 159 L HA -0.113 4.226 4.340 -0.001 0.000 0.215 159 L C 2.742 179.363 176.870 -0.415 0.000 1.074 159 L CA 1.976 56.402 54.840 -0.691 0.000 0.760 159 L CB -0.841 40.821 42.059 -0.661 0.000 0.889 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 R N -0.737 119.624 120.500 -0.232 0.000 2.083 160 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 160 R C 2.099 178.305 176.300 -0.156 0.000 1.137 160 R CA 2.175 58.182 56.100 -0.155 0.000 0.951 160 R CB -0.529 29.711 30.300 -0.099 0.000 0.851 160 R HN 0.401 nan 8.270 nan 0.000 0.434 161 V N 0.616 120.441 119.914 -0.148 0.000 2.343 161 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 161 V C 2.414 178.379 176.094 -0.216 0.000 1.051 161 V CA 2.068 64.285 62.300 -0.139 0.000 1.036 161 V CB -0.422 31.343 31.823 -0.096 0.000 0.654 161 V HN 0.364 nan 8.190 nan 0.000 0.451 162 S N 0.050 115.565 115.700 -0.308 0.000 2.356 162 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 162 S C 1.904 176.142 174.600 -0.602 0.000 1.032 162 S CA 1.542 59.402 58.200 -0.566 0.000 1.005 162 S CB -0.366 62.400 63.200 -0.725 0.000 0.867 162 S HN 0.471 nan 8.310 nan 0.000 0.449 163 L N 1.586 122.588 121.223 -0.368 0.000 2.093 163 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 163 L C 1.995 178.807 176.870 -0.097 0.000 1.085 163 L CA 0.855 55.615 54.840 -0.132 0.000 0.755 163 L CB -0.493 41.547 42.059 -0.032 0.000 0.904 163 L HN 0.281 nan 8.230 nan 0.000 0.435 164 N N -0.444 118.184 118.700 -0.120 0.000 2.416 164 N HA -0.066 4.673 4.740 -0.001 0.000 0.177 164 N C 1.253 176.703 175.510 -0.100 0.000 1.036 164 N CA 0.750 53.751 53.050 -0.083 0.000 0.901 164 N CB 0.009 38.455 38.487 -0.069 0.000 0.976 164 N HN 0.458 nan 8.380 nan 0.000 0.444 165 N N 0.221 118.826 118.700 -0.158 0.000 2.407 165 N HA 0.057 4.797 4.740 -0.001 0.000 0.182 165 N C -0.272 175.135 175.510 -0.172 0.000 1.079 165 N CA -0.048 52.912 53.050 -0.151 0.000 0.882 165 N CB 0.403 38.799 38.487 -0.151 0.000 1.106 165 N HN 0.119 nan 8.380 nan 0.000 0.461 166 N N 2.450 120.992 118.700 -0.263 0.000 2.483 166 N HA 0.242 4.982 4.740 -0.001 0.000 0.269 166 N C -2.223 173.253 175.510 -0.056 0.000 1.209 166 N CA -0.942 51.960 53.050 -0.246 0.000 0.969 166 N CB -0.051 38.069 38.487 -0.612 0.000 1.173 166 N HN 0.085 nan 8.380 nan 0.000 0.475 167 P HA -0.000 nan 4.420 nan 0.000 0.269 167 P C 0.841 178.197 177.300 0.093 0.000 1.217 167 P CA -0.227 62.902 63.100 0.049 0.000 0.783 167 P CB 0.665 32.399 31.700 0.057 0.000 0.898 168 V N 1.337 121.278 119.914 0.044 0.000 2.568 168 V HA -0.254 3.865 4.120 -0.001 0.000 0.253 168 V C 2.640 178.717 176.094 -0.028 0.000 1.072 168 V CA 2.511 64.822 62.300 0.017 0.000 1.084 168 V CB -1.659 30.159 31.823 -0.010 0.000 0.676 168 V HN 0.753 nan 8.190 nan 0.000 0.469 169 S N -1.132 114.564 115.700 -0.006 0.000 2.400 169 S HA -0.315 4.154 4.470 -0.001 0.000 0.232 169 S C 1.615 176.213 174.600 -0.004 0.000 1.025 169 S CA 1.663 59.839 58.200 -0.041 0.000 0.993 169 S CB -0.816 62.380 63.200 -0.006 0.000 0.808 169 S HN 0.771 nan 8.310 nan 0.000 0.478 170 W N 2.073 123.334 121.300 -0.065 0.000 2.409 170 W HA 0.015 4.674 4.660 -0.001 0.000 0.299 170 W C 2.127 178.655 176.519 0.016 0.000 1.203 170 W CA 1.095 58.432 57.345 -0.013 0.000 1.298 170 W CB -0.298 29.164 29.460 0.004 0.000 1.127 170 W HN 0.106 nan 8.180 nan 0.000 0.528 171 V N 0.815 120.901 119.914 0.286 0.000 2.392 171 V HA -0.369 3.751 4.120 -0.001 0.000 0.249 171 V C 2.170 178.251 176.094 -0.021 0.000 1.059 171 V CA 2.258 64.679 62.300 0.202 0.000 1.051 171 V CB -1.111 30.785 31.823 0.121 0.000 0.658 171 V HN 0.294 nan 8.190 nan 0.000 0.455 172 Q N -0.421 119.124 119.800 -0.425 0.000 2.170 172 Q HA -0.170 4.169 4.340 -0.001 0.000 0.203 172 Q C 2.357 178.169 176.000 -0.314 0.000 0.976 172 Q CA 1.926 57.249 55.803 -0.800 0.000 0.858 172 Q CB -0.298 27.915 28.738 -0.874 0.000 0.907 172 Q HN 0.660 nan 8.270 nan 0.000 0.433 173 T N 0.561 114.949 114.554 -0.276 0.000 2.821 173 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 173 T C 1.271 175.856 174.700 -0.192 0.000 1.046 173 T CA 0.846 62.790 62.100 -0.260 0.000 1.139 173 T CB -0.261 68.378 68.868 -0.382 0.000 0.871 173 T HN 0.216 nan 8.240 nan 0.000 0.454 174 F N 1.824 121.553 119.950 -0.369 0.000 2.039 174 F HA 0.252 4.779 4.527 -0.001 0.000 0.294 174 F C 1.715 177.571 175.800 0.094 0.000 1.130 174 F CA 1.210 59.106 58.000 -0.172 0.000 1.189 174 F CB -0.907 38.023 39.000 -0.118 0.000 0.983 174 F HN 0.392 nan 8.300 nan 0.000 0.471 175 G N -0.288 108.749 108.800 0.396 0.000 2.645 175 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.246 175 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.246 175 G C 0.886 175.936 174.900 0.251 0.000 1.322 175 G CA 0.303 45.694 45.100 0.486 0.000 0.898 175 G HN 1.044 nan 8.290 nan 0.000 0.573 176 A N -0.913 122.007 122.820 0.167 0.000 1.933 176 A HA 0.082 4.402 4.320 -0.001 0.000 0.218 176 A C 2.207 179.707 177.584 -0.139 0.000 1.175 176 A CA 2.562 54.600 52.037 0.002 0.000 0.628 176 A CB -0.486 18.523 19.000 0.015 0.000 0.814 176 A HN 1.192 nan 8.150 nan 0.000 0.444 177 E N -0.416 119.686 120.200 -0.162 0.000 2.047 177 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 177 E C 2.021 178.381 176.600 -0.400 0.000 0.987 177 E CA 1.190 57.459 56.400 -0.219 0.000 0.799 177 E CB -0.550 29.053 29.700 -0.162 0.000 0.752 177 E HN 0.411 nan 8.360 nan 0.000 0.449 178 G N 1.187 109.525 108.800 -0.769 0.000 2.418 178 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 178 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 178 G C 1.497 175.828 174.900 -0.949 0.000 1.158 178 G CA 0.868 45.019 45.100 -1.583 0.000 0.771 178 G HN 0.300 nan 8.290 nan 0.000 0.545 179 L N 1.549 122.355 121.223 -0.696 0.000 1.989 179 L HA 0.025 4.364 4.340 -0.001 0.000 0.211 179 L C 3.132 179.833 176.870 -0.282 0.000 1.071 179 L CA 2.337 56.881 54.840 -0.492 0.000 0.749 179 L CB -0.920 40.774 42.059 -0.608 0.000 0.890 179 L HN 0.252 nan 8.230 nan 0.000 0.431 180 A N -1.133 121.548 122.820 -0.233 0.000 1.908 180 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 180 A C 2.500 180.014 177.584 -0.117 0.000 1.181 180 A CA 2.407 54.356 52.037 -0.146 0.000 0.627 180 A CB -1.148 17.781 19.000 -0.118 0.000 0.818 180 A HN 0.688 nan 8.150 nan 0.000 0.445 181 S N -0.257 115.364 115.700 -0.132 0.000 2.387 181 S HA -0.045 4.424 4.470 -0.001 0.000 0.226 181 S C 1.943 176.524 174.600 -0.031 0.000 1.026 181 S CA 1.171 59.329 58.200 -0.071 0.000 0.972 181 S CB -0.709 62.454 63.200 -0.061 0.000 0.814 181 S HN 0.445 nan 8.310 nan 0.000 0.477 182 L N 0.814 122.024 121.223 -0.021 0.000 2.013 182 L HA -0.109 4.231 4.340 -0.001 0.000 0.212 182 L C 2.704 179.546 176.870 -0.047 0.000 1.073 182 L CA 1.628 56.466 54.840 -0.004 0.000 0.753 182 L CB -0.633 41.434 42.059 0.014 0.000 0.890 182 L HN 0.363 nan 8.230 nan 0.000 0.432 183 L N -0.856 120.323 121.223 -0.074 0.000 2.093 183 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 183 L C 2.249 179.080 176.870 -0.065 0.000 1.085 183 L CA 0.924 55.720 54.840 -0.073 0.000 0.755 183 L CB -0.704 41.310 42.059 -0.074 0.000 0.904 183 L HN 0.294 nan 8.230 nan 0.000 0.435 184 D N 0.635 121.003 120.400 -0.055 0.000 2.106 184 D HA -0.199 4.441 4.640 -0.001 0.000 0.191 184 D C 2.224 178.499 176.300 -0.041 0.000 0.997 184 D CA 1.474 55.449 54.000 -0.041 0.000 0.834 184 D CB -0.189 40.591 40.800 -0.033 0.000 0.956 184 D HN 0.294 nan 8.370 nan 0.000 0.448 185 I N 0.231 120.778 120.570 -0.038 0.000 2.179 185 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 185 I C 2.367 178.436 176.117 -0.080 0.000 1.088 185 I CA 0.441 61.720 61.300 -0.035 0.000 1.357 185 I CB -0.189 37.804 38.000 -0.012 0.000 1.051 185 I HN 0.001 nan 8.210 nan 0.000 0.409 186 L N 1.036 122.183 121.223 -0.126 0.000 2.043 186 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 186 L C 2.431 179.100 176.870 -0.335 0.000 1.075 186 L CA 1.918 56.591 54.840 -0.279 0.000 0.752 186 L CB -0.751 41.146 42.059 -0.271 0.000 0.891 186 L HN 0.136 nan 8.230 nan 0.000 0.432 187 K N -0.838 119.471 120.400 -0.152 0.000 1.965 187 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 187 K C 2.167 178.756 176.600 -0.019 0.000 1.046 187 K CA 1.764 58.020 56.287 -0.053 0.000 0.944 187 K CB -0.155 32.336 32.500 -0.016 0.000 0.726 187 K HN 0.259 nan 8.250 nan 0.000 0.441 188 R N 0.541 121.029 120.500 -0.020 0.000 2.159 188 R HA -0.227 4.113 4.340 -0.001 0.000 0.252 188 R C 2.460 178.764 176.300 0.007 0.000 1.144 188 R CA 2.091 58.190 56.100 -0.001 0.000 0.961 188 R CB -0.834 29.465 30.300 -0.002 0.000 0.877 188 R HN 0.266 nan 8.270 nan 0.000 0.444 189 L N -0.600 120.608 121.223 -0.025 0.000 2.027 189 L HA -0.173 4.167 4.340 -0.001 0.000 0.206 189 L C 2.559 179.468 176.870 0.065 0.000 1.074 189 L CA 1.222 56.060 54.840 -0.003 0.000 0.745 189 L CB -0.703 41.335 42.059 -0.035 0.000 0.898 189 L HN 0.249 nan 8.230 nan 0.000 0.433 190 H N -0.101 118.978 119.070 0.016 0.000 2.390 190 H HA -0.190 4.366 4.556 -0.001 0.000 0.298 190 H C 1.849 177.182 175.328 0.009 0.000 1.106 190 H CA 1.526 57.580 56.048 0.010 0.000 1.297 190 H CB -0.368 29.397 29.762 0.005 0.000 1.375 190 H HN 0.314 nan 8.280 nan 0.000 0.509 191 D N 0.498 120.978 120.400 0.134 0.000 2.269 191 D HA -0.067 4.573 4.640 -0.001 0.000 0.208 191 D C 0.562 176.895 176.300 0.055 0.000 0.963 191 D CA 0.434 54.479 54.000 0.076 0.000 0.864 191 D CB -0.134 40.698 40.800 0.053 0.000 0.936 191 D HN 0.246 nan 8.370 nan 0.000 0.505 192 E N 1.216 121.450 120.200 0.056 0.000 2.351 192 E HA 0.032 4.381 4.350 -0.001 0.000 0.266 192 E C -0.255 176.366 176.600 0.034 0.000 1.031 192 E CA -0.022 56.402 56.400 0.041 0.000 0.911 192 E CB 0.380 30.104 29.700 0.040 0.000 0.986 192 E HN -0.080 nan 8.360 nan 0.000 0.446 193 K N 3.484 123.900 120.400 0.027 0.000 2.436 193 K HA -0.094 4.225 4.320 -0.001 0.000 0.282 193 K C 0.948 177.559 176.600 0.018 0.000 1.044 193 K CA 0.254 56.553 56.287 0.021 0.000 1.028 193 K CB 0.396 32.907 32.500 0.017 0.000 0.919 193 K HN 0.630 nan 8.250 nan 0.000 0.474 194 E N 2.804 123.013 120.200 0.015 0.000 2.172 194 E HA -0.291 4.058 4.350 -0.001 0.000 0.213 194 E C 0.574 177.180 176.600 0.010 0.000 1.051 194 E CA 1.800 58.207 56.400 0.011 0.000 0.860 194 E CB 0.194 29.898 29.700 0.007 0.000 0.755 194 E HN 0.528 nan 8.360 nan 0.000 0.462 195 E N -1.320 118.886 120.200 0.010 0.000 2.476 195 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 195 E C 0.846 177.453 176.600 0.012 0.000 1.064 195 E CA 0.464 56.870 56.400 0.009 0.000 0.866 195 E CB 0.446 30.151 29.700 0.008 0.000 0.952 195 E HN 0.098 nan 8.360 nan 0.000 0.492 196 T N -1.125 113.439 114.554 0.015 0.000 3.087 196 T HA 0.099 4.448 4.350 -0.001 0.000 0.283 196 T C 0.334 175.048 174.700 0.024 0.000 0.956 196 T CA -0.139 61.972 62.100 0.019 0.000 0.894 196 T CB 0.407 69.286 68.868 0.019 0.000 1.160 196 T HN -0.136 nan 8.240 nan 0.000 0.532 197 S N 1.382 117.096 115.700 0.022 0.000 2.564 197 S HA 0.557 5.027 4.470 -0.001 0.000 0.278 197 S C 0.799 175.416 174.600 0.027 0.000 1.333 197 S CA -0.286 57.930 58.200 0.027 0.000 1.048 197 S CB 0.839 64.053 63.200 0.022 0.000 0.900 197 S HN 0.611 nan 8.310 nan 0.000 0.505 198 G N 2.020 110.846 108.800 0.043 0.000 2.503 198 G HA2 0.117 4.076 3.960 -0.001 0.000 0.257 198 G HA3 0.117 4.076 3.960 -0.001 0.000 0.257 198 G C 0.714 175.627 174.900 0.022 0.000 1.214 198 G CA -0.591 44.544 45.100 0.058 0.000 0.839 198 G HN 0.692 nan 8.290 nan 0.000 0.559 199 N N -0.236 118.446 118.700 -0.030 0.000 2.348 199 N HA -0.107 4.633 4.740 -0.001 0.000 0.185 199 N C 0.734 176.026 175.510 -0.364 0.000 1.019 199 N CA 1.053 53.968 53.050 -0.225 0.000 0.880 199 N CB -0.102 38.171 38.487 -0.356 0.000 0.965 199 N HN 0.653 nan 8.380 nan 0.000 0.437 200 Y N -0.210 120.098 120.300 0.014 0.000 2.584 200 Y HA 0.206 4.755 4.550 -0.001 0.000 0.254 200 Y C 1.161 177.076 175.900 0.025 0.000 1.177 200 Y CA -0.658 57.452 58.100 0.016 0.000 1.216 200 Y CB 0.428 38.892 38.460 0.006 0.000 1.172 200 Y HN -0.154 nan 8.280 nan 0.000 0.529 201 D N 0.248 120.721 120.400 0.123 0.000 2.106 201 D HA -0.228 4.411 4.640 -0.001 0.000 0.191 201 D C 2.275 178.632 176.300 0.094 0.000 0.997 201 D CA 2.301 56.358 54.000 0.095 0.000 0.834 201 D CB -0.342 40.498 40.800 0.065 0.000 0.956 201 D HN 0.354 nan 8.370 nan 0.000 0.448 202 S N -0.083 115.667 115.700 0.083 0.000 2.423 202 S HA -0.074 4.395 4.470 -0.001 0.000 0.231 202 S C 1.903 176.581 174.600 0.130 0.000 1.014 202 S CA 0.467 58.721 58.200 0.089 0.000 0.965 202 S CB 0.024 63.259 63.200 0.059 0.000 0.785 202 S HN 0.032 nan 8.310 nan 0.000 0.495 203 R N 2.040 122.626 120.500 0.143 0.000 2.075 203 R HA 0.159 4.499 4.340 -0.001 0.000 0.232 203 R C 2.000 178.379 176.300 0.133 0.000 1.126 203 R CA 1.146 57.342 56.100 0.160 0.000 0.963 203 R CB -1.259 29.161 30.300 0.200 0.000 0.858 203 R HN 0.518 nan 8.270 nan 0.000 0.435 204 N N 1.230 120.002 118.700 0.120 0.000 2.142 204 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 204 N C 1.838 177.391 175.510 0.072 0.000 1.023 204 N CA 1.039 54.137 53.050 0.080 0.000 0.852 204 N CB -0.132 38.398 38.487 0.070 0.000 0.998 204 N HN 0.368 nan 8.380 nan 0.000 0.424 205 Q N 0.042 119.890 119.800 0.080 0.000 2.045 205 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 205 Q C 1.966 178.050 176.000 0.140 0.000 0.991 205 Q CA 1.471 57.316 55.803 0.070 0.000 0.851 205 Q CB -0.384 28.408 28.738 0.090 0.000 0.911 205 Q HN 0.619 nan 8.270 nan 0.000 0.418 206 H N -0.060 119.036 119.070 0.044 0.000 2.319 206 H HA -0.176 4.379 4.556 -0.001 0.000 0.299 206 H C 2.096 177.442 175.328 0.029 0.000 1.092 206 H CA 1.248 57.320 56.048 0.041 0.000 1.302 206 H CB 0.329 30.115 29.762 0.041 0.000 1.373 206 H HN 0.145 nan 8.280 nan 0.000 0.497 207 E N 0.781 121.022 120.200 0.069 0.000 2.153 207 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 207 E C 2.171 178.779 176.600 0.014 0.000 0.988 207 E CA 1.118 57.508 56.400 -0.016 0.000 0.811 207 E CB -0.237 29.449 29.700 -0.024 0.000 0.746 207 E HN 0.589 nan 8.360 nan 0.000 0.466 208 I N 0.198 120.791 120.570 0.038 0.000 2.179 208 I HA -0.261 3.908 4.170 -0.001 0.000 0.242 208 I C 1.804 177.951 176.117 0.049 0.000 1.088 208 I CA 0.575 61.892 61.300 0.027 0.000 1.357 208 I CB -0.322 37.682 38.000 0.007 0.000 1.051 208 I HN 0.177 nan 8.210 nan 0.000 0.409 209 I N 0.858 121.485 120.570 0.094 0.000 2.264 209 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 209 I C 2.591 178.770 176.117 0.104 0.000 1.111 209 I CA 1.638 63.009 61.300 0.119 0.000 1.382 209 I CB -1.372 36.736 38.000 0.179 0.000 1.060 209 I HN 0.302 nan 8.210 nan 0.000 0.418 210 R N -0.214 120.333 120.500 0.079 0.000 2.115 210 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 210 R C 2.438 178.753 176.300 0.024 0.000 1.111 210 R CA 1.500 57.616 56.100 0.028 0.000 0.976 210 R CB -0.499 29.774 30.300 -0.046 0.000 0.870 210 R HN 0.362 nan 8.270 nan 0.000 0.445 211 C N 0.689 120.000 119.300 0.019 0.000 2.466 211 C HA 0.025 4.485 4.460 -0.001 0.000 0.278 211 C C 2.631 177.675 174.990 0.090 0.000 1.288 211 C CA 0.286 59.316 59.018 0.019 0.000 1.722 211 C CB -0.811 26.917 27.740 -0.019 0.000 2.017 211 C HN 0.419 nan 8.230 nan 0.000 0.488 212 L N 1.157 122.430 121.223 0.083 0.000 1.989 212 L HA -0.224 4.116 4.340 -0.001 0.000 0.211 212 L C 2.699 179.667 176.870 0.163 0.000 1.071 212 L CA 1.877 56.787 54.840 0.116 0.000 0.749 212 L CB -0.857 41.246 42.059 0.074 0.000 0.890 212 L HN 0.397 nan 8.230 nan 0.000 0.431 213 K N 0.380 120.850 120.400 0.116 0.000 2.074 213 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 213 K C 2.075 178.739 176.600 0.107 0.000 1.048 213 K CA 1.637 57.986 56.287 0.102 0.000 0.926 213 K CB -0.086 32.459 32.500 0.075 0.000 0.713 213 K HN 0.304 nan 8.250 nan 0.000 0.444 214 A N 0.569 123.454 122.820 0.107 0.000 1.872 214 A HA -0.116 4.204 4.320 -0.001 0.000 0.214 214 A C 1.989 179.662 177.584 0.149 0.000 1.187 214 A CA 1.125 53.216 52.037 0.091 0.000 0.614 214 A CB -0.815 18.213 19.000 0.046 0.000 0.826 214 A HN 0.499 nan 8.150 nan 0.000 0.442 215 F N 0.339 120.329 119.950 0.067 0.000 2.161 215 F HA -0.162 4.365 4.527 -0.001 0.000 0.300 215 F C 2.081 177.949 175.800 0.113 0.000 1.089 215 F CA 1.992 60.068 58.000 0.126 0.000 1.282 215 F CB -0.140 38.952 39.000 0.153 0.000 1.010 215 F HN 0.138 nan 8.300 nan 0.000 0.485 216 M N -0.582 119.156 119.600 0.230 0.000 2.561 216 M HA -0.056 4.423 4.480 -0.001 0.000 0.238 216 M C 1.331 177.661 176.300 0.049 0.000 1.131 216 M CA 0.459 55.833 55.300 0.123 0.000 1.046 216 M CB -0.512 32.179 32.600 0.152 0.000 1.532 216 M HN 0.182 nan 8.290 nan 0.000 0.497 217 N N 1.793 120.517 118.700 0.041 0.000 2.515 217 N HA -0.053 4.687 4.740 -0.001 0.000 0.191 217 N C -0.656 174.862 175.510 0.013 0.000 1.182 217 N CA -0.007 53.059 53.050 0.027 0.000 0.879 217 N CB 0.169 38.672 38.487 0.027 0.000 0.984 217 N HN 0.505 nan 8.380 nan 0.000 0.453 218 N N -2.000 116.700 118.700 0.001 0.000 2.571 218 N HA 0.190 4.929 4.740 -0.001 0.000 0.273 218 N C -0.139 175.376 175.510 0.008 0.000 1.340 218 N CA -0.878 52.177 53.050 0.008 0.000 0.789 218 N CB 1.110 39.605 38.487 0.013 0.000 1.514 218 N HN -0.300 nan 8.380 nan 0.000 0.499 219 K N -0.412 120.007 120.400 0.032 0.000 2.057 219 K HA -0.079 4.241 4.320 -0.001 0.000 0.206 219 K C 1.282 177.902 176.600 0.034 0.000 1.050 219 K CA 1.231 57.537 56.287 0.031 0.000 0.935 219 K CB -0.393 32.132 32.500 0.042 0.000 0.715 219 K HN 0.527 nan 8.250 nan 0.000 0.439 220 F N 1.614 121.518 119.950 -0.076 0.000 2.095 220 F HA -0.158 4.369 4.527 -0.001 0.000 0.298 220 F C 2.079 177.794 175.800 -0.142 0.000 1.104 220 F CA 1.952 59.898 58.000 -0.091 0.000 1.232 220 F CB -0.689 38.250 39.000 -0.102 0.000 0.987 220 F HN -0.012 nan 8.300 nan 0.000 0.475 221 G N 0.531 109.159 108.800 -0.287 0.000 2.404 221 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.215 221 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.215 221 G C 1.783 176.578 174.900 -0.176 0.000 1.174 221 G CA 0.901 45.621 45.100 -0.634 0.000 0.780 221 G HN 0.528 nan 8.290 nan 0.000 0.537 222 I N 0.139 120.660 120.570 -0.081 0.000 2.226 222 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 222 I C 2.739 178.834 176.117 -0.036 0.000 1.100 222 I CA 1.719 63.017 61.300 -0.003 0.000 1.374 222 I CB -0.089 37.915 38.000 0.007 0.000 1.057 222 I HN 0.154 nan 8.210 nan 0.000 0.413 223 K N -0.181 120.161 120.400 -0.097 0.000 2.032 223 K HA -0.265 4.055 4.320 -0.001 0.000 0.209 223 K C 2.169 178.684 176.600 -0.140 0.000 1.048 223 K CA 2.171 58.394 56.287 -0.108 0.000 0.927 223 K CB -0.362 32.072 32.500 -0.111 0.000 0.712 223 K HN 0.455 nan 8.250 nan 0.000 0.441 224 T N -0.268 114.125 114.554 -0.268 0.000 2.867 224 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 224 T C 1.828 176.517 174.700 -0.018 0.000 1.057 224 T CA 1.391 63.376 62.100 -0.192 0.000 1.136 224 T CB -0.139 68.506 68.868 -0.372 0.000 0.874 224 T HN 0.231 nan 8.240 nan 0.000 0.466 225 M N 1.118 120.762 119.600 0.073 0.000 2.080 225 M HA 0.129 4.608 4.480 -0.001 0.000 0.260 225 M C 1.988 178.292 176.300 0.008 0.000 1.068 225 M CA 1.604 56.941 55.300 0.062 0.000 1.109 225 M CB -0.782 31.888 32.600 0.117 0.000 1.342 225 M HN 0.350 nan 8.290 nan 0.000 0.405 226 L N -0.682 120.540 121.223 -0.003 0.000 2.187 226 L HA -0.214 4.126 4.340 -0.001 0.000 0.213 226 L C 2.003 178.860 176.870 -0.023 0.000 1.100 226 L CA 1.342 56.174 54.840 -0.013 0.000 0.765 226 L CB -0.906 41.143 42.059 -0.017 0.000 0.904 226 L HN 0.415 nan 8.230 nan 0.000 0.437 227 E N -0.443 119.738 120.200 -0.031 0.000 2.435 227 E HA -0.046 4.303 4.350 -0.001 0.000 0.195 227 E C 0.912 177.493 176.600 -0.032 0.000 1.029 227 E CA 0.416 56.796 56.400 -0.034 0.000 0.865 227 E CB 0.152 29.825 29.700 -0.044 0.000 0.833 227 E HN 0.519 nan 8.360 nan 0.000 0.510 228 T N -1.548 112.986 114.554 -0.033 0.000 2.860 228 T HA 0.071 4.421 4.350 -0.001 0.000 0.299 228 T C 0.968 175.648 174.700 -0.033 0.000 1.045 228 T CA -0.400 61.677 62.100 -0.038 0.000 1.071 228 T CB 1.474 70.314 68.868 -0.047 0.000 0.985 228 T HN -0.044 nan 8.240 nan 0.000 0.537 229 E N 0.584 120.764 120.200 -0.032 0.000 2.106 229 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 229 E C 1.496 178.076 176.600 -0.033 0.000 0.984 229 E CA 1.259 57.641 56.400 -0.030 0.000 0.806 229 E CB 0.119 29.804 29.700 -0.025 0.000 0.750 229 E HN 0.820 nan 8.360 nan 0.000 0.458 230 E N -1.655 118.527 120.200 -0.031 0.000 2.676 230 E HA 0.107 4.457 4.350 -0.001 0.000 0.225 230 E C 1.421 178.012 176.600 -0.016 0.000 0.944 230 E CA 0.117 56.502 56.400 -0.025 0.000 1.156 230 E CB 1.175 30.866 29.700 -0.016 0.000 1.117 230 E HN 0.192 nan 8.360 nan 0.000 0.523 231 G N 2.102 110.890 108.800 -0.021 0.000 2.476 231 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 231 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 231 G C 1.560 176.463 174.900 0.005 0.000 1.164 231 G CA 0.749 45.842 45.100 -0.012 0.000 0.768 231 G HN 0.120 nan 8.290 nan 0.000 0.560 232 I N 0.060 120.628 120.570 -0.004 0.000 2.179 232 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 232 I C 2.611 178.727 176.117 -0.001 0.000 1.088 232 I CA 0.642 61.943 61.300 0.000 0.000 1.357 232 I CB -0.368 37.625 38.000 -0.011 0.000 1.051 232 I HN 0.168 nan 8.210 nan 0.000 0.409 233 L N 1.105 122.318 121.223 -0.017 0.000 2.042 233 L HA -0.205 4.135 4.340 -0.001 0.000 0.210 233 L C 2.273 179.155 176.870 0.019 0.000 1.076 233 L CA 1.897 56.725 54.840 -0.019 0.000 0.749 233 L CB -0.600 41.437 42.059 -0.037 0.000 0.893 233 L HN 0.151 nan 8.230 nan 0.000 0.432 234 L N -1.742 119.517 121.223 0.059 0.000 2.141 234 L HA -0.175 4.165 4.340 -0.001 0.000 0.209 234 L C 2.351 179.332 176.870 0.186 0.000 1.094 234 L CA 0.266 55.202 54.840 0.160 0.000 0.763 234 L CB -0.447 41.683 42.059 0.117 0.000 0.908 234 L HN 0.298 nan 8.230 nan 0.000 0.437 235 L N -0.732 120.548 121.223 0.093 0.000 2.056 235 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 235 L C 2.401 179.297 176.870 0.043 0.000 1.078 235 L CA 1.524 56.410 54.840 0.076 0.000 0.749 235 L CB -0.612 41.477 42.059 0.051 0.000 0.901 235 L HN -0.036 nan 8.230 nan 0.000 0.433 236 V N -0.486 119.437 119.914 0.015 0.000 2.358 236 V HA -0.250 3.869 4.120 -0.001 0.000 0.246 236 V C 2.553 178.609 176.094 -0.062 0.000 1.047 236 V CA 1.503 63.797 62.300 -0.011 0.000 1.035 236 V CB -0.507 31.309 31.823 -0.012 0.000 0.658 236 V HN 0.436 nan 8.190 nan 0.000 0.452 237 R N 0.281 120.709 120.500 -0.119 0.000 2.189 237 R HA 0.006 4.346 4.340 -0.001 0.000 0.223 237 R C 2.223 178.271 176.300 -0.419 0.000 1.092 237 R CA 1.074 56.983 56.100 -0.319 0.000 0.989 237 R CB -0.438 29.563 30.300 -0.499 0.000 0.876 237 R HN 0.510 nan 8.270 nan 0.000 0.457 238 A N 1.003 123.727 122.820 -0.159 0.000 2.121 238 A HA -0.019 4.300 4.320 -0.001 0.000 0.218 238 A C 1.320 178.881 177.584 -0.039 0.000 1.154 238 A CA 0.600 52.641 52.037 0.006 0.000 0.679 238 A CB -0.206 18.873 19.000 0.132 0.000 0.795 238 A HN 0.168 nan 8.150 nan 0.000 0.458 239 M N 1.701 121.268 119.600 -0.054 0.000 3.442 239 M HA 0.068 4.548 4.480 -0.001 0.000 0.232 239 M C -0.752 175.518 176.300 -0.051 0.000 1.508 239 M CA 0.020 55.296 55.300 -0.041 0.000 1.647 239 M CB -0.469 32.120 32.600 -0.019 0.000 1.126 239 M HN 0.135 nan 8.290 nan 0.000 0.557 240 D N 2.726 123.093 120.400 -0.055 0.000 2.392 240 D HA 0.285 4.924 4.640 -0.001 0.000 0.228 240 D C -1.960 174.316 176.300 -0.040 0.000 1.074 240 D CA -2.187 51.783 54.000 -0.049 0.000 0.838 240 D CB 1.874 42.645 40.800 -0.049 0.000 1.067 240 D HN 0.091 nan 8.370 nan 0.000 0.511 241 P HA -0.057 nan 4.420 nan 0.000 0.221 241 P C 0.877 178.163 177.300 -0.024 0.000 1.145 241 P CA 0.788 63.873 63.100 -0.025 0.000 0.795 241 P CB 0.262 31.951 31.700 -0.018 0.000 0.775 242 A N -0.419 122.388 122.820 -0.023 0.000 2.014 242 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 242 A C 1.355 178.926 177.584 -0.020 0.000 1.163 242 A CA 1.185 53.212 52.037 -0.018 0.000 0.652 242 A CB -0.834 18.158 19.000 -0.014 0.000 0.808 242 A HN 0.228 nan 8.150 nan 0.000 0.449 243 V N -0.123 119.772 119.914 -0.032 0.000 2.233 243 V HA 0.321 4.441 4.120 -0.001 0.000 0.261 243 V C -1.947 174.100 176.094 -0.078 0.000 1.076 243 V CA -1.668 60.605 62.300 -0.046 0.000 1.001 243 V CB 1.030 32.829 31.823 -0.039 0.000 1.206 243 V HN 0.173 nan 8.190 nan 0.000 0.468 244 P HA -0.139 nan 4.420 nan 0.000 0.216 244 P C 1.137 178.393 177.300 -0.073 0.000 1.150 244 P CA 1.495 64.564 63.100 -0.050 0.000 0.843 244 P CB 0.205 31.890 31.700 -0.026 0.000 0.787 245 N N -1.047 117.599 118.700 -0.090 0.000 2.300 245 N HA -0.034 4.706 4.740 -0.001 0.000 0.179 245 N C 1.821 177.144 175.510 -0.312 0.000 1.016 245 N CA 0.692 53.694 53.050 -0.081 0.000 0.876 245 N CB -0.595 37.934 38.487 0.070 0.000 0.979 245 N HN 0.205 nan 8.380 nan 0.000 0.432 246 M N 0.377 119.603 119.600 -0.622 0.000 2.099 246 M HA -0.088 4.392 4.480 -0.001 0.000 0.262 246 M C 2.220 178.386 176.300 -0.223 0.000 1.067 246 M CA 1.144 56.035 55.300 -0.682 0.000 1.124 246 M CB 0.013 32.302 32.600 -0.519 0.000 1.353 246 M HN 0.040 nan 8.290 nan 0.000 0.410 247 M N 0.629 120.143 119.600 -0.144 0.000 2.082 247 M HA -0.276 4.203 4.480 -0.001 0.000 0.258 247 M C 1.836 178.113 176.300 -0.039 0.000 1.069 247 M CA 2.015 57.275 55.300 -0.068 0.000 1.102 247 M CB -0.340 32.228 32.600 -0.053 0.000 1.336 247 M HN 0.350 nan 8.290 nan 0.000 0.404 248 I N 0.310 120.858 120.570 -0.038 0.000 2.151 248 I HA -0.379 3.790 4.170 -0.001 0.000 0.243 248 I C 1.883 178.010 176.117 0.017 0.000 1.080 248 I CA 1.644 62.941 61.300 -0.005 0.000 1.339 248 I CB -0.829 37.175 38.000 0.006 0.000 1.039 248 I HN 0.345 nan 8.210 nan 0.000 0.409 249 D N 0.799 121.217 120.400 0.030 0.000 2.117 249 D HA -0.118 4.521 4.640 -0.001 0.000 0.198 249 D C 2.249 178.582 176.300 0.056 0.000 0.982 249 D CA 1.589 55.632 54.000 0.072 0.000 0.828 249 D CB -0.192 40.699 40.800 0.152 0.000 0.967 249 D HN 0.366 nan 8.370 nan 0.000 0.464 250 A N 0.982 123.824 122.820 0.036 0.000 1.873 250 A HA -0.012 4.307 4.320 -0.001 0.000 0.215 250 A C 2.304 179.908 177.584 0.033 0.000 1.186 250 A CA 2.161 54.221 52.037 0.038 0.000 0.616 250 A CB -0.743 18.272 19.000 0.026 0.000 0.823 250 A HN 0.226 nan 8.150 nan 0.000 0.442 251 A N -0.267 122.566 122.820 0.023 0.000 1.933 251 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 251 A C 2.126 179.727 177.584 0.029 0.000 1.175 251 A CA 2.025 54.076 52.037 0.024 0.000 0.628 251 A CB -0.444 18.564 19.000 0.014 0.000 0.814 251 A HN 0.554 nan 8.150 nan 0.000 0.444 252 K N -0.403 120.016 120.400 0.031 0.000 2.097 252 K HA -0.032 4.288 4.320 -0.001 0.000 0.206 252 K C 1.811 178.434 176.600 0.039 0.000 1.049 252 K CA 1.209 57.516 56.287 0.034 0.000 0.933 252 K CB -0.263 32.258 32.500 0.036 0.000 0.717 252 K HN 0.486 nan 8.250 nan 0.000 0.442 253 L N 0.648 121.898 121.223 0.045 0.000 2.072 253 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 253 L C 2.278 179.175 176.870 0.045 0.000 1.079 253 L CA 0.800 55.670 54.840 0.049 0.000 0.752 253 L CB -0.292 41.802 42.059 0.058 0.000 0.906 253 L HN 0.191 nan 8.230 nan 0.000 0.436 254 L N -0.982 120.267 121.223 0.042 0.000 2.046 254 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 254 L C 2.731 179.626 176.870 0.043 0.000 1.077 254 L CA 1.124 55.989 54.840 0.042 0.000 0.747 254 L CB -0.571 41.514 42.059 0.043 0.000 0.896 254 L HN 0.181 nan 8.230 nan 0.000 0.432 255 S N 0.154 115.878 115.700 0.040 0.000 2.374 255 S HA -0.252 4.217 4.470 -0.001 0.000 0.227 255 S C 2.177 176.799 174.600 0.037 0.000 1.037 255 S CA 1.403 59.626 58.200 0.039 0.000 1.024 255 S CB -0.444 62.776 63.200 0.034 0.000 0.861 255 S HN 0.524 nan 8.310 nan 0.000 0.456 256 A N 1.060 123.901 122.820 0.035 0.000 1.969 256 A HA 0.065 4.385 4.320 -0.001 0.000 0.218 256 A C 2.106 179.708 177.584 0.031 0.000 1.169 256 A CA 0.933 52.989 52.037 0.032 0.000 0.635 256 A CB -0.588 18.433 19.000 0.034 0.000 0.810 256 A HN 0.449 nan 8.150 nan 0.000 0.445 257 L N -1.007 120.235 121.223 0.033 0.000 2.027 257 L HA -0.224 4.115 4.340 -0.001 0.000 0.206 257 L C 2.688 179.574 176.870 0.027 0.000 1.074 257 L CA 1.233 56.091 54.840 0.029 0.000 0.745 257 L CB -0.711 41.367 42.059 0.030 0.000 0.898 257 L HN 0.457 nan 8.230 nan 0.000 0.433 258 C N 0.035 119.356 119.300 0.036 0.000 2.413 258 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 258 C C 2.608 177.617 174.990 0.032 0.000 1.265 258 C CA 0.376 59.418 59.018 0.040 0.000 1.752 258 C CB -0.677 27.097 27.740 0.056 0.000 1.998 258 C HN 0.428 nan 8.230 nan 0.000 0.489 259 I N -0.159 120.428 120.570 0.029 0.000 3.059 259 I HA 0.056 4.225 4.170 -0.001 0.000 0.270 259 I C 0.827 176.954 176.117 0.017 0.000 1.238 259 I CA 0.481 61.795 61.300 0.024 0.000 1.478 259 I CB -1.181 36.835 38.000 0.026 0.000 1.097 259 I HN 0.179 nan 8.210 nan 0.000 0.455 260 L N 4.045 125.277 121.223 0.015 0.000 2.601 260 L HA -0.014 4.325 4.340 -0.001 0.000 0.277 260 L C -0.868 176.003 176.870 0.003 0.000 1.219 260 L CA -0.402 54.443 54.840 0.009 0.000 0.915 260 L CB -0.367 41.697 42.059 0.007 0.000 1.160 260 L HN 0.010 nan 8.230 nan 0.000 0.494 261 P HA -0.076 nan 4.420 nan 0.000 0.226 261 P C -0.042 177.253 177.300 -0.009 0.000 1.153 261 P CA 0.661 63.758 63.100 -0.004 0.000 0.777 261 P CB 0.482 32.181 31.700 -0.002 0.000 0.794 262 Q N -0.366 119.430 119.800 -0.007 0.000 2.263 262 Q HA 0.437 4.777 4.340 -0.001 0.000 0.266 262 Q C -2.733 173.261 176.000 -0.009 0.000 1.002 262 Q CA -2.345 53.453 55.803 -0.009 0.000 0.790 262 Q CB 1.505 30.238 28.738 -0.007 0.000 1.272 262 Q HN -0.140 nan 8.270 nan 0.000 0.435 263 P HA 0.032 nan 4.420 nan 0.000 0.271 263 P C -0.270 177.016 177.300 -0.022 0.000 1.238 263 P CA 0.084 63.174 63.100 -0.017 0.000 0.794 263 P CB 0.678 32.367 31.700 -0.019 0.000 0.959 264 E N 0.016 120.198 120.200 -0.030 0.000 2.478 264 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 264 E C -0.032 176.534 176.600 -0.058 0.000 1.045 264 E CA 0.521 56.897 56.400 -0.040 0.000 0.868 264 E CB -0.042 29.632 29.700 -0.043 0.000 0.885 264 E HN 0.519 nan 8.360 nan 0.000 0.505 265 D N -0.577 119.789 120.400 -0.057 0.000 2.788 265 D HA 0.045 4.685 4.640 -0.001 0.000 0.289 265 D C 1.124 177.394 176.300 -0.049 0.000 1.340 265 D CA -0.147 53.807 54.000 -0.078 0.000 0.831 265 D CB 0.181 40.933 40.800 -0.080 0.000 1.103 265 D HN -0.103 nan 8.370 nan 0.000 0.476 266 M N 1.455 121.038 119.600 -0.029 0.000 2.175 266 M HA -0.113 4.366 4.480 -0.001 0.000 0.264 266 M C 1.679 177.988 176.300 0.015 0.000 1.063 266 M CA 1.008 56.305 55.300 -0.006 0.000 1.119 266 M CB -0.964 31.638 32.600 0.002 0.000 1.377 266 M HN 0.308 nan 8.290 nan 0.000 0.415 267 N N 0.731 119.443 118.700 0.020 0.000 2.223 267 N HA -0.202 4.537 4.740 -0.001 0.000 0.185 267 N C 1.288 176.863 175.510 0.108 0.000 1.016 267 N CA 1.520 54.616 53.050 0.077 0.000 0.863 267 N CB -0.709 37.844 38.487 0.110 0.000 0.983 267 N HN 0.504 nan 8.380 nan 0.000 0.429 268 E N 0.202 120.421 120.200 0.031 0.000 2.152 268 E HA 0.023 4.372 4.350 -0.001 0.000 0.192 268 E C 2.111 178.743 176.600 0.054 0.000 0.983 268 E CA 0.474 56.907 56.400 0.054 0.000 0.818 268 E CB 0.009 29.678 29.700 -0.051 0.000 0.758 268 E HN 0.440 nan 8.360 nan 0.000 0.467 269 R N 0.388 120.899 120.500 0.018 0.000 2.092 269 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 269 R C 2.360 178.658 176.300 -0.002 0.000 1.119 269 R CA 0.924 57.020 56.100 -0.006 0.000 0.970 269 R CB -0.198 30.094 30.300 -0.013 0.000 0.864 269 R HN 0.047 nan 8.270 nan 0.000 0.440 270 V N 1.328 121.263 119.914 0.034 0.000 2.323 270 V HA -0.196 3.924 4.120 -0.001 0.000 0.244 270 V C 2.178 178.315 176.094 0.071 0.000 1.041 270 V CA 1.290 63.619 62.300 0.048 0.000 1.025 270 V CB -0.407 31.456 31.823 0.067 0.000 0.656 270 V HN 0.201 nan 8.190 nan 0.000 0.451 271 L N 0.534 121.836 121.223 0.131 0.000 2.079 271 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 271 L C 2.453 179.374 176.870 0.085 0.000 1.081 271 L CA 2.417 57.360 54.840 0.172 0.000 0.752 271 L CB -0.620 41.617 42.059 0.296 0.000 0.896 271 L HN 0.511 nan 8.230 nan 0.000 0.433 272 E N -0.568 119.647 120.200 0.025 0.000 2.038 272 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 272 E C 2.118 178.545 176.600 -0.288 0.000 1.000 272 E CA 1.350 57.647 56.400 -0.172 0.000 0.803 272 E CB -0.275 29.276 29.700 -0.247 0.000 0.750 272 E HN 0.576 nan 8.360 nan 0.000 0.448 273 A N 0.759 123.474 122.820 -0.175 0.000 1.940 273 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 273 A C 2.222 179.757 177.584 -0.082 0.000 1.176 273 A CA 1.923 53.879 52.037 -0.134 0.000 0.631 273 A CB -0.571 18.386 19.000 -0.072 0.000 0.814 273 A HN 0.370 nan 8.150 nan 0.000 0.446 274 M N -0.964 118.617 119.600 -0.033 0.000 2.175 274 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 274 M C 2.189 178.464 176.300 -0.042 0.000 1.063 274 M CA 1.858 57.150 55.300 -0.014 0.000 1.119 274 M CB -0.561 32.066 32.600 0.044 0.000 1.377 274 M HN 0.438 nan 8.290 nan 0.000 0.415 275 T N 0.227 114.763 114.554 -0.030 0.000 2.737 275 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 275 T C 1.564 176.285 174.700 0.036 0.000 1.038 275 T CA 1.396 63.513 62.100 0.028 0.000 1.144 275 T CB -0.303 68.691 68.868 0.211 0.000 0.866 275 T HN 0.468 nan 8.240 nan 0.000 0.434 276 E N 0.861 121.034 120.200 -0.045 0.000 2.085 276 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 276 E C 2.486 179.072 176.600 -0.024 0.000 0.994 276 E CA 0.706 57.083 56.400 -0.039 0.000 0.801 276 E CB -0.133 29.477 29.700 -0.151 0.000 0.743 276 E HN 0.190 nan 8.360 nan 0.000 0.453 277 R N 1.180 121.655 120.500 -0.042 0.000 2.070 277 R HA -0.141 4.199 4.340 -0.001 0.000 0.233 277 R C 2.259 178.541 176.300 -0.029 0.000 1.137 277 R CA 1.552 57.628 56.100 -0.040 0.000 0.945 277 R CB -0.490 29.780 30.300 -0.050 0.000 0.845 277 R HN 0.180 nan 8.270 nan 0.000 0.430 278 A N 1.333 124.136 122.820 -0.028 0.000 1.927 278 A HA -0.227 4.092 4.320 -0.001 0.000 0.220 278 A C 2.045 179.623 177.584 -0.010 0.000 1.185 278 A CA 1.990 54.011 52.037 -0.027 0.000 0.639 278 A CB -0.534 18.437 19.000 -0.048 0.000 0.820 278 A HN 0.590 nan 8.150 nan 0.000 0.451 279 E N -0.903 119.302 120.200 0.009 0.000 2.110 279 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 279 E C 2.126 178.733 176.600 0.012 0.000 0.988 279 E CA 1.454 57.866 56.400 0.021 0.000 0.804 279 E CB -0.254 29.476 29.700 0.051 0.000 0.745 279 E HN 0.710 nan 8.360 nan 0.000 0.458 280 M N 0.713 120.316 119.600 0.005 0.000 2.064 280 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 280 M C 1.400 177.698 176.300 -0.003 0.000 1.073 280 M CA 1.216 56.518 55.300 0.002 0.000 1.124 280 M CB -0.029 32.567 32.600 -0.006 0.000 1.326 280 M HN -0.082 nan 8.290 nan 0.000 0.410 281 D N 0.216 120.609 120.400 -0.012 0.000 2.363 281 D HA -0.046 4.594 4.640 -0.001 0.000 0.226 281 D C 0.016 176.311 176.300 -0.009 0.000 1.020 281 D CA 0.526 54.517 54.000 -0.014 0.000 0.892 281 D CB -0.150 40.635 40.800 -0.026 0.000 0.900 281 D HN 0.398 nan 8.370 nan 0.000 0.531 282 E N -0.979 119.218 120.200 -0.005 0.000 2.868 282 E HA -0.178 4.172 4.350 -0.001 0.000 0.278 282 E C -0.312 176.285 176.600 -0.006 0.000 1.009 282 E CA 0.010 56.408 56.400 -0.003 0.000 0.856 282 E CB -1.331 28.369 29.700 0.001 0.000 1.428 282 E HN 0.113 nan 8.360 nan 0.000 0.423 283 V N 0.339 120.246 119.914 -0.012 0.000 3.177 283 V HA 0.265 4.385 4.120 -0.001 0.000 0.319 283 V C -0.029 176.050 176.094 -0.026 0.000 1.125 283 V CA -0.717 61.575 62.300 -0.014 0.000 1.029 283 V CB 1.949 33.765 31.823 -0.012 0.000 1.119 283 V HN 0.069 nan 8.190 nan 0.000 0.452 284 E N 2.180 122.365 120.200 -0.025 0.000 2.360 284 E HA 0.098 4.448 4.350 -0.001 0.000 0.269 284 E C 1.033 177.586 176.600 -0.079 0.000 1.022 284 E CA -0.077 56.293 56.400 -0.050 0.000 0.887 284 E CB 0.684 30.370 29.700 -0.023 0.000 0.990 284 E HN 0.658 nan 8.360 nan 0.000 0.426 285 R N 1.576 121.965 120.500 -0.186 0.000 2.120 285 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 285 R C 0.870 177.083 176.300 -0.144 0.000 1.123 285 R CA 1.338 57.297 56.100 -0.236 0.000 0.975 285 R CB -0.206 29.868 30.300 -0.377 0.000 0.866 285 R HN 0.241 nan 8.270 nan 0.000 0.446 286 F N 0.918 120.868 119.950 -0.001 0.000 2.727 286 F HA 0.221 4.748 4.527 -0.001 0.000 0.302 286 F C 2.152 177.944 175.800 -0.014 0.000 1.097 286 F CA -0.484 57.512 58.000 -0.007 0.000 1.330 286 F CB -0.150 38.843 39.000 -0.011 0.000 1.084 286 F HN 0.010 nan 8.300 nan 0.000 0.578 287 Q N 1.775 121.649 119.800 0.122 0.000 2.020 287 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 287 Q C -0.742 175.288 176.000 0.051 0.000 0.982 287 Q CA 1.993 57.837 55.803 0.068 0.000 0.838 287 Q CB -1.525 27.232 28.738 0.031 0.000 0.899 287 Q HN 0.137 nan 8.270 nan 0.000 0.423 288 P HA -0.153 nan 4.420 nan 0.000 0.217 288 P C 0.987 178.303 177.300 0.028 0.000 1.148 288 P CA 1.201 64.316 63.100 0.025 0.000 0.828 288 P CB -0.088 31.622 31.700 0.017 0.000 0.783 289 L N -1.756 119.500 121.223 0.055 0.000 2.072 289 L HA -0.109 4.230 4.340 -0.001 0.000 0.205 289 L C 2.391 179.259 176.870 -0.003 0.000 1.079 289 L CA 1.132 55.988 54.840 0.027 0.000 0.752 289 L CB -0.771 41.308 42.059 0.034 0.000 0.906 289 L HN -0.045 nan 8.230 nan 0.000 0.436 290 L N -0.716 120.515 121.223 0.012 0.000 2.141 290 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 290 L C 2.096 178.958 176.870 -0.013 0.000 1.094 290 L CA 0.746 55.580 54.840 -0.011 0.000 0.763 290 L CB -0.656 41.406 42.059 0.005 0.000 0.908 290 L HN 0.259 nan 8.230 nan 0.000 0.437 291 D N 0.568 120.967 120.400 -0.002 0.000 2.149 291 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 291 D C 2.114 178.405 176.300 -0.016 0.000 0.990 291 D CA 1.588 55.583 54.000 -0.008 0.000 0.839 291 D CB -0.249 40.549 40.800 -0.004 0.000 0.948 291 D HN 0.347 nan 8.370 nan 0.000 0.460 292 G N -0.114 108.675 108.800 -0.018 0.000 2.572 292 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.216 292 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.216 292 G C 1.547 176.428 174.900 -0.032 0.000 1.133 292 G CA -0.031 45.055 45.100 -0.023 0.000 0.791 292 G HN 0.263 nan 8.290 nan 0.000 0.538 293 L N -0.366 120.832 121.223 -0.040 0.000 2.509 293 L HA 0.196 4.535 4.340 -0.001 0.000 0.222 293 L C 1.128 177.970 176.870 -0.046 0.000 1.123 293 L CA -0.076 54.731 54.840 -0.053 0.000 0.856 293 L CB -0.086 41.927 42.059 -0.078 0.000 0.985 293 L HN 0.023 nan 8.230 nan 0.000 0.456 294 K N 0.499 120.879 120.400 -0.034 0.000 2.494 294 K HA -0.086 4.234 4.320 -0.001 0.000 0.273 294 K C 1.578 178.162 176.600 -0.027 0.000 0.970 294 K CA 0.440 56.710 56.287 -0.028 0.000 0.963 294 K CB 0.678 33.166 32.500 -0.020 0.000 0.913 294 K HN 0.074 nan 8.250 nan 0.000 0.502 295 S N 1.296 116.981 115.700 -0.025 0.000 2.383 295 S HA -0.138 4.331 4.470 -0.001 0.000 0.229 295 S C 1.943 176.532 174.600 -0.019 0.000 1.030 295 S CA 1.180 59.366 58.200 -0.023 0.000 1.002 295 S CB -0.433 62.754 63.200 -0.021 0.000 0.829 295 S HN 0.802 nan 8.310 nan 0.000 0.467 296 G N 1.872 110.662 108.800 -0.016 0.000 2.598 296 G HA2 0.120 4.079 3.960 -0.001 0.000 0.215 296 G HA3 0.120 4.079 3.960 -0.001 0.000 0.215 296 G C 0.813 175.705 174.900 -0.013 0.000 1.131 296 G CA 0.855 45.947 45.100 -0.013 0.000 0.785 296 G HN 0.778 nan 8.290 nan 0.000 0.539 297 T N -0.827 113.718 114.554 -0.016 0.000 2.828 297 T HA 0.457 4.807 4.350 -0.001 0.000 0.290 297 T C 0.810 175.501 174.700 -0.014 0.000 1.019 297 T CA 0.082 62.172 62.100 -0.015 0.000 1.031 297 T CB 1.388 70.245 68.868 -0.019 0.000 1.001 297 T HN 0.297 nan 8.240 nan 0.000 0.531 298 S N 0.803 116.497 115.700 -0.011 0.000 2.593 298 S HA 0.189 4.658 4.470 -0.001 0.000 0.269 298 S C 1.166 175.759 174.600 -0.012 0.000 1.334 298 S CA -0.811 57.384 58.200 -0.009 0.000 1.015 298 S CB 0.320 63.517 63.200 -0.004 0.000 0.912 298 S HN 0.671 nan 8.310 nan 0.000 0.541 299 I N 1.931 122.495 120.570 -0.010 0.000 2.315 299 I HA 0.000 4.170 4.170 -0.001 0.000 0.248 299 I C 2.443 178.553 176.117 -0.011 0.000 1.117 299 I CA 1.499 62.791 61.300 -0.013 0.000 1.404 299 I CB -1.503 36.490 38.000 -0.011 0.000 1.071 299 I HN 0.887 nan 8.210 nan 0.000 0.419 300 A N 0.099 122.916 122.820 -0.005 0.000 1.940 300 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 300 A C 2.245 179.826 177.584 -0.004 0.000 1.176 300 A CA 2.051 54.087 52.037 -0.001 0.000 0.631 300 A CB -1.085 17.919 19.000 0.006 0.000 0.814 300 A HN 0.495 nan 8.150 nan 0.000 0.446 301 L N -0.259 120.959 121.223 -0.009 0.000 2.044 301 L HA -0.079 4.260 4.340 -0.001 0.000 0.205 301 L C 2.226 179.084 176.870 -0.020 0.000 1.075 301 L CA 2.135 56.967 54.840 -0.014 0.000 0.747 301 L CB -0.543 41.506 42.059 -0.016 0.000 0.903 301 L HN 0.335 nan 8.230 nan 0.000 0.435 302 K N -1.102 119.284 120.400 -0.025 0.000 2.032 302 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 302 K C 1.961 178.538 176.600 -0.038 0.000 1.048 302 K CA 1.646 57.911 56.287 -0.037 0.000 0.927 302 K CB -0.476 32.000 32.500 -0.039 0.000 0.712 302 K HN 0.241 nan 8.250 nan 0.000 0.441 303 V N 0.950 120.849 119.914 -0.026 0.000 2.358 303 V HA -0.170 3.950 4.120 -0.001 0.000 0.246 303 V C 2.400 178.486 176.094 -0.014 0.000 1.047 303 V CA 2.186 64.474 62.300 -0.020 0.000 1.035 303 V CB -0.861 30.956 31.823 -0.010 0.000 0.658 303 V HN 0.520 nan 8.190 nan 0.000 0.452 304 G N -1.305 107.489 108.800 -0.010 0.000 2.422 304 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 304 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 304 G C 1.732 176.627 174.900 -0.008 0.000 1.146 304 G CA 1.317 46.415 45.100 -0.003 0.000 0.769 304 G HN 0.534 nan 8.290 nan 0.000 0.547 305 C N -0.313 118.975 119.300 -0.020 0.000 2.453 305 C HA 0.064 4.523 4.460 -0.001 0.000 0.277 305 C C 2.666 177.628 174.990 -0.046 0.000 1.262 305 C CA 0.568 59.569 59.018 -0.029 0.000 1.718 305 C CB -0.909 26.808 27.740 -0.038 0.000 2.031 305 C HN 0.403 nan 8.230 nan 0.000 0.480 306 L N 1.138 122.325 121.223 -0.060 0.000 2.083 306 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 306 L C 2.608 179.469 176.870 -0.016 0.000 1.083 306 L CA 1.787 56.584 54.840 -0.072 0.000 0.752 306 L CB -1.054 40.949 42.059 -0.094 0.000 0.899 306 L HN 0.464 nan 8.230 nan 0.000 0.433 307 Q N -1.302 118.497 119.800 -0.003 0.000 2.124 307 Q HA -0.229 4.111 4.340 -0.001 0.000 0.202 307 Q C 2.178 178.193 176.000 0.025 0.000 0.977 307 Q CA 1.790 57.604 55.803 0.019 0.000 0.850 307 Q CB -0.174 28.574 28.738 0.017 0.000 0.901 307 Q HN 0.469 nan 8.270 nan 0.000 0.429 308 L N 0.610 121.841 121.223 0.014 0.000 2.072 308 L HA -0.065 4.274 4.340 -0.001 0.000 0.205 308 L C 2.006 178.884 176.870 0.013 0.000 1.079 308 L CA 1.355 56.208 54.840 0.021 0.000 0.752 308 L CB -0.427 41.644 42.059 0.021 0.000 0.906 308 L HN 0.301 nan 8.230 nan 0.000 0.436 309 I N 0.027 120.586 120.570 -0.019 0.000 2.118 309 I HA -0.375 3.795 4.170 -0.001 0.000 0.241 309 I C 2.158 178.305 176.117 0.050 0.000 1.070 309 I CA 1.486 62.762 61.300 -0.039 0.000 1.327 309 I CB -0.548 37.403 38.000 -0.081 0.000 1.034 309 I HN 0.386 nan 8.210 nan 0.000 0.405 310 N N 1.007 119.763 118.700 0.092 0.000 2.094 310 N HA -0.178 4.562 4.740 -0.001 0.000 0.191 310 N C 1.798 177.352 175.510 0.074 0.000 1.023 310 N CA 1.782 54.899 53.050 0.111 0.000 0.857 310 N CB -0.413 38.140 38.487 0.109 0.000 1.013 310 N HN 0.407 nan 8.380 nan 0.000 0.426 311 A N 0.547 123.404 122.820 0.062 0.000 2.066 311 A HA 0.043 4.362 4.320 -0.001 0.000 0.218 311 A C 2.329 179.962 177.584 0.082 0.000 1.157 311 A CA 0.571 52.645 52.037 0.061 0.000 0.670 311 A CB -0.414 18.616 19.000 0.052 0.000 0.804 311 A HN 0.199 nan 8.150 nan 0.000 0.453 312 L N -0.982 120.294 121.223 0.089 0.000 2.179 312 L HA -0.037 4.303 4.340 -0.001 0.000 0.208 312 L C 2.228 179.214 176.870 0.193 0.000 1.096 312 L CA 0.883 55.808 54.840 0.142 0.000 0.779 312 L CB -0.237 41.893 42.059 0.118 0.000 0.922 312 L HN 0.374 nan 8.230 nan 0.000 0.443 313 I N -1.734 118.909 120.570 0.122 0.000 2.685 313 I HA -0.130 4.040 4.170 -0.001 0.000 0.251 313 I C 2.436 178.618 176.117 0.109 0.000 1.102 313 I CA 0.680 62.048 61.300 0.115 0.000 1.442 313 I CB -0.263 37.751 38.000 0.023 0.000 1.194 313 I HN 0.018 nan 8.210 nan 0.000 0.448 314 T N 1.810 116.404 114.554 0.068 0.000 2.720 314 T HA -0.071 4.278 4.350 -0.001 0.000 0.268 314 T C -0.674 174.057 174.700 0.052 0.000 1.037 314 T CA 1.668 63.795 62.100 0.046 0.000 1.144 314 T CB -0.957 67.932 68.868 0.036 0.000 0.864 314 T HN 0.195 nan 8.240 nan 0.000 0.444 315 P HA 0.254 nan 4.420 nan 0.000 0.237 315 P C -0.167 177.153 177.300 0.032 0.000 1.178 315 P CA 0.164 63.287 63.100 0.039 0.000 0.766 315 P CB -0.095 31.625 31.700 0.033 0.000 0.876 316 A N 0.674 123.540 122.820 0.076 0.000 2.454 316 A HA 0.065 4.385 4.320 -0.001 0.000 0.260 316 A C 1.602 179.210 177.584 0.040 0.000 1.106 316 A CA -0.079 51.993 52.037 0.058 0.000 0.780 316 A CB 0.098 19.267 19.000 0.280 0.000 1.044 316 A HN -0.014 nan 8.150 nan 0.000 0.498 317 E N 1.965 122.153 120.200 -0.020 0.000 2.106 317 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 317 E C 0.140 176.750 176.600 0.017 0.000 0.984 317 E CA 1.339 57.732 56.400 -0.011 0.000 0.806 317 E CB 0.148 29.823 29.700 -0.043 0.000 0.750 317 E HN 0.670 nan 8.360 nan 0.000 0.458 318 E N 0.560 120.783 120.200 0.038 0.000 2.146 318 E HA 0.051 4.401 4.350 -0.001 0.000 0.282 318 E C 0.878 177.548 176.600 0.118 0.000 0.989 318 E CA -0.304 56.136 56.400 0.067 0.000 0.799 318 E CB 1.584 31.322 29.700 0.064 0.000 1.088 318 E HN 0.156 nan 8.360 nan 0.000 0.397 319 L N 3.989 125.256 121.223 0.074 0.000 2.051 319 L HA -0.270 4.070 4.340 -0.001 0.000 0.214 319 L C 1.193 178.112 176.870 0.082 0.000 1.076 319 L CA 2.108 56.987 54.840 0.064 0.000 0.758 319 L CB -0.195 41.883 42.059 0.032 0.000 0.890 319 L HN 0.410 nan 8.230 nan 0.000 0.433 320 D N -0.891 119.563 120.400 0.090 0.000 2.116 320 D HA -0.271 4.369 4.640 -0.001 0.000 0.193 320 D C 2.003 178.386 176.300 0.138 0.000 0.998 320 D CA 1.869 55.926 54.000 0.094 0.000 0.836 320 D CB -0.439 40.411 40.800 0.083 0.000 0.951 320 D HN 0.476 nan 8.370 nan 0.000 0.449 321 F N 1.530 121.502 119.950 0.036 0.000 2.146 321 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 321 F C 2.316 178.187 175.800 0.119 0.000 1.096 321 F CA 1.168 59.209 58.000 0.067 0.000 1.275 321 F CB 0.101 39.118 39.000 0.029 0.000 1.008 321 F HN -0.201 nan 8.300 nan 0.000 0.480 322 R N -0.356 120.235 120.500 0.151 0.000 2.081 322 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 322 R C 2.090 178.373 176.300 -0.030 0.000 1.131 322 R CA 1.612 57.739 56.100 0.045 0.000 0.960 322 R CB -0.874 29.464 30.300 0.063 0.000 0.856 322 R HN 0.240 nan 8.270 nan 0.000 0.436 323 V N 0.303 120.221 119.914 0.006 0.000 2.427 323 V HA -0.237 3.882 4.120 -0.001 0.000 0.248 323 V C 2.175 178.271 176.094 0.003 0.000 1.051 323 V CA 2.046 64.347 62.300 0.001 0.000 1.048 323 V CB -0.676 31.157 31.823 0.017 0.000 0.666 323 V HN 0.375 nan 8.190 nan 0.000 0.456 324 H N 0.238 119.245 119.070 -0.105 0.000 2.293 324 H HA -0.151 4.405 4.556 -0.001 0.000 0.300 324 H C 2.091 177.351 175.328 -0.114 0.000 1.082 324 H CA 2.242 58.221 56.048 -0.116 0.000 1.308 324 H CB -0.012 29.644 29.762 -0.177 0.000 1.375 324 H HN 0.215 nan 8.280 nan 0.000 0.495 325 I N 0.597 121.045 120.570 -0.205 0.000 2.202 325 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 325 I C 2.660 178.718 176.117 -0.098 0.000 1.091 325 I CA 1.335 62.538 61.300 -0.161 0.000 1.368 325 I CB -1.181 36.697 38.000 -0.203 0.000 1.058 325 I HN 0.344 nan 8.210 nan 0.000 0.410 326 R N 0.549 121.004 120.500 -0.076 0.000 2.075 326 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 326 R C 2.505 178.810 176.300 0.008 0.000 1.126 326 R CA 1.622 57.716 56.100 -0.010 0.000 0.963 326 R CB 0.047 30.329 30.300 -0.031 0.000 0.858 326 R HN 0.205 nan 8.270 nan 0.000 0.435 327 S N 0.513 116.197 115.700 -0.026 0.000 2.370 327 S HA -0.199 4.271 4.470 -0.001 0.000 0.226 327 S C 1.671 176.258 174.600 -0.022 0.000 1.033 327 S CA 1.545 59.729 58.200 -0.027 0.000 1.011 327 S CB -0.206 62.967 63.200 -0.045 0.000 0.852 327 S HN 0.458 nan 8.310 nan 0.000 0.457 328 E N 0.560 120.738 120.200 -0.037 0.000 2.051 328 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 328 E C 1.897 178.565 176.600 0.113 0.000 0.991 328 E CA 0.908 57.325 56.400 0.028 0.000 0.799 328 E CB -0.090 29.643 29.700 0.055 0.000 0.748 328 E HN 0.202 nan 8.360 nan 0.000 0.449 329 L N 0.751 122.033 121.223 0.098 0.000 2.013 329 L HA -0.251 4.089 4.340 -0.001 0.000 0.212 329 L C 2.485 179.382 176.870 0.045 0.000 1.073 329 L CA 1.676 56.541 54.840 0.041 0.000 0.753 329 L CB -1.117 40.905 42.059 -0.061 0.000 0.890 329 L HN 0.375 nan 8.230 nan 0.000 0.432 330 M N -1.065 118.564 119.600 0.049 0.000 2.086 330 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 330 M C 2.313 178.630 176.300 0.029 0.000 1.067 330 M CA 1.457 56.787 55.300 0.049 0.000 1.116 330 M CB -1.141 31.487 32.600 0.048 0.000 1.348 330 M HN 0.235 nan 8.290 nan 0.000 0.407 331 R N -0.340 120.171 120.500 0.018 0.000 2.152 331 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 331 R C 1.862 178.178 176.300 0.026 0.000 1.117 331 R CA 0.742 56.848 56.100 0.009 0.000 0.981 331 R CB -0.395 29.904 30.300 -0.001 0.000 0.870 331 R HN 0.167 nan 8.270 nan 0.000 0.451 332 L N -0.268 120.982 121.223 0.044 0.000 2.610 332 L HA 0.137 4.477 4.340 -0.001 0.000 0.232 332 L C 0.906 177.797 176.870 0.035 0.000 1.149 332 L CA 1.290 56.159 54.840 0.049 0.000 0.872 332 L CB 0.186 42.298 42.059 0.088 0.000 0.992 332 L HN 0.423 nan 8.230 nan 0.000 0.447 333 G N -1.446 107.374 108.800 0.033 0.000 2.134 333 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.209 333 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.209 333 G C 1.020 175.933 174.900 0.023 0.000 0.993 333 G CA 0.292 45.410 45.100 0.031 0.000 0.669 333 G HN 0.286 nan 8.290 nan 0.000 0.519 334 L N 0.012 121.242 121.223 0.013 0.000 2.187 334 L HA -0.107 4.233 4.340 -0.001 0.000 0.213 334 L C 2.435 179.280 176.870 -0.041 0.000 1.100 334 L CA 2.308 57.122 54.840 -0.045 0.000 0.765 334 L CB -0.356 41.657 42.059 -0.077 0.000 0.904 334 L HN 0.615 nan 8.230 nan 0.000 0.437 335 H N -0.345 118.696 119.070 -0.048 0.000 2.293 335 H HA -0.242 4.314 4.556 -0.001 0.000 0.300 335 H C 2.161 177.463 175.328 -0.044 0.000 1.082 335 H CA 2.199 58.224 56.048 -0.037 0.000 1.308 335 H CB 0.191 29.945 29.762 -0.014 0.000 1.375 335 H HN 0.318 nan 8.280 nan 0.000 0.495 336 Q N 0.895 120.735 119.800 0.067 0.000 2.135 336 Q HA -0.091 4.249 4.340 -0.001 0.000 0.204 336 Q C 2.514 178.474 176.000 -0.068 0.000 0.981 336 Q CA 1.785 57.592 55.803 0.006 0.000 0.856 336 Q CB -0.623 28.140 28.738 0.041 0.000 0.902 336 Q HN 0.334 nan 8.270 nan 0.000 0.425 337 V N 0.430 120.301 119.914 -0.072 0.000 2.332 337 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 337 V C 2.369 178.377 176.094 -0.144 0.000 1.055 337 V CA 1.813 64.056 62.300 -0.095 0.000 1.038 337 V CB -0.651 31.117 31.823 -0.092 0.000 0.651 337 V HN 0.358 nan 8.190 nan 0.000 0.450 338 L N -0.485 120.614 121.223 -0.206 0.000 2.046 338 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 338 L C 2.810 179.557 176.870 -0.205 0.000 1.077 338 L CA 1.281 55.974 54.840 -0.244 0.000 0.747 338 L CB -0.661 41.208 42.059 -0.318 0.000 0.896 338 L HN 0.311 nan 8.230 nan 0.000 0.432 339 Q N 0.210 119.873 119.800 -0.228 0.000 2.181 339 Q HA -0.236 4.103 4.340 -0.001 0.000 0.205 339 Q C 1.998 177.938 176.000 -0.101 0.000 0.980 339 Q CA 1.560 57.265 55.803 -0.164 0.000 0.862 339 Q CB -0.320 28.331 28.738 -0.144 0.000 0.905 339 Q HN 0.605 nan 8.270 nan 0.000 0.429 340 E N -0.010 120.135 120.200 -0.091 0.000 2.107 340 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 340 E C 2.112 178.673 176.600 -0.066 0.000 0.982 340 E CA 0.352 56.713 56.400 -0.065 0.000 0.809 340 E CB -0.030 29.637 29.700 -0.055 0.000 0.756 340 E HN 0.264 nan 8.360 nan 0.000 0.459 341 L N 0.653 121.825 121.223 -0.084 0.000 2.131 341 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 341 L C 2.316 179.147 176.870 -0.065 0.000 1.092 341 L CA 0.954 55.747 54.840 -0.079 0.000 0.759 341 L CB -0.391 41.606 42.059 -0.104 0.000 0.903 341 L HN 0.046 nan 8.230 nan 0.000 0.435 342 R N 0.227 120.684 120.500 -0.071 0.000 2.293 342 R HA -0.147 4.193 4.340 -0.001 0.000 0.219 342 R C 1.578 177.855 176.300 -0.038 0.000 1.091 342 R CA 0.816 56.884 56.100 -0.053 0.000 1.004 342 R CB -0.122 30.143 30.300 -0.058 0.000 0.865 342 R HN 0.492 nan 8.270 nan 0.000 0.469 343 E N 0.129 120.306 120.200 -0.038 0.000 2.447 343 E HA 0.086 4.436 4.350 -0.001 0.000 0.195 343 E C -0.087 176.499 176.600 -0.024 0.000 1.028 343 E CA -0.061 56.322 56.400 -0.028 0.000 0.876 343 E CB 0.388 30.071 29.700 -0.028 0.000 0.885 343 E HN 0.233 nan 8.360 nan 0.000 0.500 344 I N 1.927 122.481 120.570 -0.027 0.000 2.416 344 I HA 0.012 4.182 4.170 -0.001 0.000 0.288 344 I C 0.614 176.720 176.117 -0.017 0.000 1.051 344 I CA 0.096 61.382 61.300 -0.022 0.000 1.375 344 I CB 0.803 38.788 38.000 -0.026 0.000 1.407 344 I HN -0.086 nan 8.210 nan 0.000 0.516 345 E N 7.376 127.568 120.200 -0.013 0.000 1.852 345 E HA 0.076 4.425 4.350 -0.001 0.000 0.276 345 E C -0.801 175.794 176.600 -0.008 0.000 1.163 345 E CA -0.066 56.328 56.400 -0.010 0.000 1.117 345 E CB 0.084 29.780 29.700 -0.008 0.000 1.124 345 E HN 0.488 nan 8.360 nan 0.000 0.458 346 N N 2.707 121.402 118.700 -0.009 0.000 2.455 346 N HA 0.010 4.750 4.740 -0.001 0.000 0.285 346 N C 0.382 175.888 175.510 -0.006 0.000 1.080 346 N CA -0.295 52.751 53.050 -0.007 0.000 0.932 346 N CB 1.475 39.956 38.487 -0.009 0.000 1.610 346 N HN 0.147 nan 8.380 nan 0.000 0.493 347 E N 1.917 122.115 120.200 -0.002 0.000 2.051 347 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 347 E C 0.410 177.011 176.600 0.002 0.000 0.991 347 E CA 1.495 57.895 56.400 0.000 0.000 0.799 347 E CB 0.165 29.866 29.700 0.002 0.000 0.748 347 E HN 0.625 nan 8.360 nan 0.000 0.449 348 D N 0.302 120.702 120.400 0.001 0.000 2.117 348 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 348 D C 1.934 178.233 176.300 -0.001 0.000 0.987 348 D CA 0.956 54.957 54.000 0.002 0.000 0.829 348 D CB -0.235 40.566 40.800 0.002 0.000 0.961 348 D HN 0.094 nan 8.370 nan 0.000 0.460 349 M N 0.979 120.575 119.600 -0.007 0.000 2.132 349 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 349 M C 1.615 177.908 176.300 -0.011 0.000 1.065 349 M CA 1.587 56.878 55.300 -0.015 0.000 1.122 349 M CB -0.029 32.557 32.600 -0.024 0.000 1.365 349 M HN -0.202 nan 8.290 nan 0.000 0.411 350 K N -0.841 119.556 120.400 -0.006 0.000 2.097 350 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 350 K C 1.871 178.479 176.600 0.012 0.000 1.049 350 K CA 1.627 57.915 56.287 0.001 0.000 0.933 350 K CB -0.579 31.922 32.500 0.001 0.000 0.717 350 K HN 0.267 nan 8.250 nan 0.000 0.442 351 V N 1.769 121.691 119.914 0.013 0.000 2.255 351 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 351 V C 2.400 178.514 176.094 0.033 0.000 1.051 351 V CA 1.706 64.019 62.300 0.021 0.000 1.018 351 V CB -0.429 31.405 31.823 0.018 0.000 0.641 351 V HN 0.331 nan 8.190 nan 0.000 0.445 352 Q N -0.526 119.290 119.800 0.026 0.000 2.119 352 Q HA -0.080 4.260 4.340 -0.001 0.000 0.201 352 Q C 2.222 178.261 176.000 0.066 0.000 0.972 352 Q CA 1.461 57.288 55.803 0.038 0.000 0.847 352 Q CB -0.473 28.273 28.738 0.012 0.000 0.903 352 Q HN 0.567 nan 8.270 nan 0.000 0.433 353 L N -0.562 120.684 121.223 0.038 0.000 2.027 353 L HA -0.206 4.134 4.340 -0.001 0.000 0.206 353 L C 2.589 179.528 176.870 0.116 0.000 1.074 353 L CA 1.003 55.878 54.840 0.058 0.000 0.745 353 L CB -0.504 41.558 42.059 0.006 0.000 0.898 353 L HN 0.212 nan 8.230 nan 0.000 0.433 354 C N -1.176 118.169 119.300 0.075 0.000 2.425 354 C HA -0.115 4.345 4.460 -0.001 0.000 0.277 354 C C 2.814 177.851 174.990 0.078 0.000 1.280 354 C CA 0.264 59.324 59.018 0.070 0.000 1.744 354 C CB -0.609 27.158 27.740 0.044 0.000 1.989 354 C HN 0.343 nan 8.230 nan 0.000 0.491 355 V N 0.244 120.208 119.914 0.084 0.000 2.343 355 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 355 V C 2.070 178.215 176.094 0.085 0.000 1.051 355 V CA 2.255 64.600 62.300 0.074 0.000 1.036 355 V CB -0.767 31.099 31.823 0.072 0.000 0.654 355 V HN 0.554 nan 8.190 nan 0.000 0.451 356 F N 1.313 121.261 119.950 -0.003 0.000 2.146 356 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 356 F C 2.201 178.001 175.800 0.001 0.000 1.096 356 F CA 1.976 59.971 58.000 -0.009 0.000 1.275 356 F CB -0.199 38.786 39.000 -0.026 0.000 1.008 356 F HN 0.225 nan 8.300 nan 0.000 0.480 357 D N -0.003 120.471 120.400 0.124 0.000 2.149 357 D HA -0.185 4.454 4.640 -0.001 0.000 0.201 357 D C 2.088 178.383 176.300 -0.010 0.000 0.972 357 D CA 1.416 55.448 54.000 0.053 0.000 0.835 357 D CB -0.475 40.384 40.800 0.097 0.000 0.966 357 D HN 0.556 nan 8.370 nan 0.000 0.476 358 E N 0.607 120.812 120.200 0.009 0.000 2.072 358 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 358 E C 1.995 178.594 176.600 -0.001 0.000 0.985 358 E CA 1.025 57.438 56.400 0.022 0.000 0.801 358 E CB 0.092 29.809 29.700 0.029 0.000 0.750 358 E HN -0.033 nan 8.360 nan 0.000 0.452 359 Q N 0.269 120.031 119.800 -0.063 0.000 2.079 359 Q HA -0.052 4.287 4.340 -0.001 0.000 0.200 359 Q C 2.035 177.961 176.000 -0.124 0.000 0.974 359 Q CA 2.109 57.858 55.803 -0.090 0.000 0.840 359 Q CB -0.815 27.841 28.738 -0.137 0.000 0.898 359 Q HN 0.378 nan 8.270 nan 0.000 0.430 360 G N 0.208 108.865 108.800 -0.238 0.000 2.446 360 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.217 360 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.217 360 G C 1.064 175.940 174.900 -0.040 0.000 1.168 360 G CA 1.041 46.016 45.100 -0.207 0.000 0.771 360 G HN 0.377 nan 8.290 nan 0.000 0.551 361 D N 0.594 121.005 120.400 0.019 0.000 2.092 361 D HA -0.080 4.559 4.640 -0.001 0.000 0.193 361 D C 2.428 178.920 176.300 0.320 0.000 0.994 361 D CA 1.072 55.167 54.000 0.159 0.000 0.828 361 D CB -0.395 40.541 40.800 0.228 0.000 0.963 361 D HN 0.441 nan 8.370 nan 0.000 0.450 362 E N 0.281 120.620 120.200 0.233 0.000 2.070 362 E HA -0.197 4.152 4.350 -0.001 0.000 0.197 362 E C 1.645 178.341 176.600 0.160 0.000 1.004 362 E CA 1.235 57.763 56.400 0.214 0.000 0.805 362 E CB -0.025 29.738 29.700 0.105 0.000 0.744 362 E HN 0.279 nan 8.360 nan 0.000 0.451 363 D N 0.081 120.529 120.400 0.079 0.000 2.097 363 D HA -0.163 4.476 4.640 -0.001 0.000 0.195 363 D C 1.644 177.954 176.300 0.018 0.000 0.989 363 D CA 0.723 54.743 54.000 0.034 0.000 0.827 363 D CB -0.488 40.309 40.800 -0.004 0.000 0.966 363 D HN 0.107 nan 8.370 nan 0.000 0.456 364 F N 0.768 120.634 119.950 -0.139 0.000 2.091 364 F HA -0.256 4.270 4.527 -0.001 0.000 0.299 364 F C 1.974 177.603 175.800 -0.286 0.000 1.103 364 F CA 1.433 59.270 58.000 -0.272 0.000 1.228 364 F CB -0.482 38.238 39.000 -0.466 0.000 0.984 364 F HN -0.143 nan 8.300 nan 0.000 0.477 365 F N 0.973 120.905 119.950 -0.029 0.000 2.171 365 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 365 F C 2.341 178.047 175.800 -0.157 0.000 1.090 365 F CA 1.514 59.433 58.000 -0.135 0.000 1.293 365 F CB -1.068 37.958 39.000 0.043 0.000 1.013 365 F HN 0.000 nan 8.300 nan 0.000 0.486 366 D N 0.095 120.524 120.400 0.048 0.000 2.144 366 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 366 D C 2.478 178.735 176.300 -0.071 0.000 0.984 366 D CA 0.936 54.936 54.000 -0.000 0.000 0.834 366 D CB -0.457 40.352 40.800 0.014 0.000 0.955 366 D HN 0.254 nan 8.370 nan 0.000 0.465 367 L N 0.452 121.591 121.223 -0.140 0.000 2.131 367 L HA -0.083 4.256 4.340 -0.001 0.000 0.206 367 L C 2.371 179.102 176.870 -0.232 0.000 1.087 367 L CA 0.840 55.582 54.840 -0.165 0.000 0.767 367 L CB -0.012 41.947 42.059 -0.166 0.000 0.917 367 L HN -0.058 nan 8.230 nan 0.000 0.441 368 K N -0.146 120.015 120.400 -0.398 0.000 2.097 368 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 368 K C 1.896 178.389 176.600 -0.178 0.000 1.049 368 K CA 1.311 57.364 56.287 -0.389 0.000 0.933 368 K CB -0.277 31.824 32.500 -0.666 0.000 0.717 368 K HN 0.372 nan 8.250 nan 0.000 0.442 369 G N 1.024 109.754 108.800 -0.118 0.000 2.475 369 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 369 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 369 G C 1.470 176.336 174.900 -0.057 0.000 1.125 369 G CA 0.573 45.639 45.100 -0.056 0.000 0.755 369 G HN 0.299 nan 8.290 nan 0.000 0.565 370 R N -0.905 119.551 120.500 -0.073 0.000 2.223 370 R HA 0.312 4.651 4.340 -0.001 0.000 0.198 370 R C 1.972 178.232 176.300 -0.065 0.000 0.984 370 R CA 0.338 56.401 56.100 -0.060 0.000 1.018 370 R CB 0.043 30.308 30.300 -0.058 0.000 0.945 370 R HN 0.374 nan 8.270 nan 0.000 0.479 371 L N -0.883 120.289 121.223 -0.085 0.000 2.730 371 L HA 0.216 4.555 4.340 -0.001 0.000 0.236 371 L C -0.564 176.264 176.870 -0.069 0.000 1.061 371 L CA -0.084 54.708 54.840 -0.079 0.000 0.898 371 L CB 0.274 42.280 42.059 -0.089 0.000 1.270 371 L HN 0.015 nan 8.230 nan 0.000 0.500 377 E N 3.074 123.322 120.200 0.081 0.000 2.343 377 E HA 0.440 4.790 4.350 -0.001 0.000 0.278 377 E C -0.188 176.423 176.600 0.019 0.000 0.910 377 E CA -0.489 55.941 56.400 0.050 0.000 0.757 377 E CB 1.935 31.643 29.700 0.012 0.000 1.218 377 E HN 0.669 nan 8.360 nan 0.000 0.435 378 M N 1.790 121.390 119.600 0.000 0.000 2.435 378 M HA -0.014 4.465 4.480 -0.001 0.000 0.265 378 M C 0.821 177.075 176.300 -0.077 0.000 1.104 378 M CA 0.974 56.259 55.300 -0.026 0.000 1.140 378 M CB -0.220 32.371 32.600 -0.015 0.000 1.372 378 M HN 0.540 nan 8.290 nan 0.000 0.456 379 D N -1.390 118.955 120.400 -0.091 0.000 2.398 379 D HA 0.003 4.643 4.640 -0.001 0.000 0.210 379 D C 0.025 176.231 176.300 -0.157 0.000 1.094 379 D CA -0.074 53.838 54.000 -0.146 0.000 0.839 379 D CB 0.306 41.032 40.800 -0.124 0.000 0.963 379 D HN 0.140 nan 8.370 nan 0.000 0.506 380 D N 0.117 120.466 120.400 -0.084 0.000 2.295 380 D HA 0.040 4.679 4.640 -0.001 0.000 0.248 380 D C 0.561 176.871 176.300 0.016 0.000 1.154 380 D CA -0.526 53.466 54.000 -0.013 0.000 0.857 380 D CB 0.790 41.610 40.800 0.032 0.000 1.117 380 D HN -0.181 nan 8.370 nan 0.000 0.468 381 F N 2.649 122.626 119.950 0.046 0.000 2.025 381 F HA -0.107 4.419 4.527 -0.001 0.000 0.297 381 F C 2.583 178.452 175.800 0.113 0.000 1.132 381 F CA 1.911 59.949 58.000 0.064 0.000 1.191 381 F CB -0.641 38.374 39.000 0.024 0.000 0.963 381 F HN 0.576 nan 8.300 nan 0.000 0.481 382 G N -0.893 108.095 108.800 0.313 0.000 2.442 382 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 382 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 382 G C 1.535 176.587 174.900 0.253 0.000 1.141 382 G CA 0.958 46.218 45.100 0.266 0.000 0.763 382 G HN 0.387 nan 8.290 nan 0.000 0.554 383 E N -0.152 120.151 120.200 0.171 0.000 2.072 383 E HA -0.069 4.281 4.350 -0.001 0.000 0.191 383 E C 2.754 179.424 176.600 0.116 0.000 0.985 383 E CA 0.888 57.360 56.400 0.120 0.000 0.801 383 E CB -0.099 29.646 29.700 0.075 0.000 0.750 383 E HN 0.321 nan 8.360 nan 0.000 0.452 384 V N 1.172 121.163 119.914 0.127 0.000 2.307 384 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 384 V C 2.010 178.207 176.094 0.171 0.000 1.045 384 V CA 1.675 64.038 62.300 0.105 0.000 1.024 384 V CB -0.527 31.334 31.823 0.063 0.000 0.651 384 V HN 0.218 nan 8.190 nan 0.000 0.449 385 F N 1.218 121.240 119.950 0.121 0.000 2.043 385 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 385 F C 2.596 178.479 175.800 0.138 0.000 1.121 385 F CA 2.460 60.566 58.000 0.177 0.000 1.199 385 F CB -0.600 38.531 39.000 0.218 0.000 0.968 385 F HN 0.127 nan 8.300 nan 0.000 0.478 386 Q N 0.793 120.638 119.800 0.075 0.000 2.112 386 Q HA -0.215 4.124 4.340 -0.001 0.000 0.206 386 Q C 2.075 178.019 176.000 -0.094 0.000 0.987 386 Q CA 2.448 58.220 55.803 -0.052 0.000 0.858 386 Q CB -0.677 28.099 28.738 0.063 0.000 0.905 386 Q HN 0.677 nan 8.270 nan 0.000 0.420 387 I N -0.552 119.988 120.570 -0.051 0.000 2.252 387 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 387 I C 2.011 178.049 176.117 -0.131 0.000 1.102 387 I CA 0.856 62.115 61.300 -0.069 0.000 1.385 387 I CB -0.301 37.677 38.000 -0.038 0.000 1.064 387 I HN 0.212 nan 8.210 nan 0.000 0.414 388 I N 0.509 120.967 120.570 -0.186 0.000 2.127 388 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 388 I C 2.547 178.451 176.117 -0.354 0.000 1.075 388 I CA 1.547 62.643 61.300 -0.341 0.000 1.334 388 I CB -0.548 37.126 38.000 -0.544 0.000 1.040 388 I HN 0.200 nan 8.210 nan 0.000 0.405 389 L N 0.753 121.782 121.223 -0.324 0.000 1.963 389 L HA -0.310 4.030 4.340 -0.001 0.000 0.220 389 L C 2.487 179.285 176.870 -0.120 0.000 1.076 389 L CA 1.844 56.567 54.840 -0.195 0.000 0.772 389 L CB -0.933 40.966 42.059 -0.267 0.000 0.892 389 L HN 0.374 nan 8.230 nan 0.000 0.435 390 N N -0.861 117.773 118.700 -0.110 0.000 2.192 390 N HA -0.177 4.563 4.740 -0.001 0.000 0.188 390 N C 1.749 177.218 175.510 -0.070 0.000 1.013 390 N CA 1.805 54.813 53.050 -0.070 0.000 0.863 390 N CB -0.650 37.804 38.487 -0.056 0.000 0.990 390 N HN 0.304 nan 8.380 nan 0.000 0.430 391 T N 0.183 114.677 114.554 -0.099 0.000 2.857 391 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 391 T C 1.914 176.567 174.700 -0.080 0.000 1.048 391 T CA 1.272 63.316 62.100 -0.094 0.000 1.139 391 T CB 0.021 68.814 68.868 -0.125 0.000 0.874 391 T HN 0.256 nan 8.240 nan 0.000 0.455 392 V N -1.449 118.411 119.914 -0.090 0.000 3.471 392 V HA 0.392 4.512 4.120 -0.001 0.000 0.258 392 V C 0.889 176.981 176.094 -0.003 0.000 1.192 392 V CA -0.114 62.160 62.300 -0.043 0.000 1.116 392 V CB -0.508 31.289 31.823 -0.042 0.000 0.792 392 V HN 0.133 nan 8.190 nan 0.000 0.459 393 K N 1.626 122.019 120.400 -0.011 0.000 2.504 393 K HA -0.075 4.244 4.320 -0.001 0.000 0.278 393 K C 0.244 176.847 176.600 0.005 0.000 1.025 393 K CA 1.229 57.518 56.287 0.002 0.000 1.093 393 K CB -0.150 32.344 32.500 -0.010 0.000 0.873 393 K HN 0.558 nan 8.250 nan 0.000 0.483 394 D N 0.951 121.358 120.400 0.012 0.000 2.945 394 D HA -0.169 4.471 4.640 -0.001 0.000 0.225 394 D C -0.478 175.830 176.300 0.012 0.000 1.158 394 D CA 1.594 55.600 54.000 0.010 0.000 0.805 394 D CB -1.330 39.473 40.800 0.005 0.000 1.098 394 D HN 0.580 nan 8.370 nan 0.000 0.426 395 S N -1.826 113.886 115.700 0.019 0.000 2.709 395 S HA 0.568 5.037 4.470 -0.001 0.000 0.302 395 S C 0.885 175.509 174.600 0.040 0.000 1.127 395 S CA -0.946 57.268 58.200 0.024 0.000 0.905 395 S CB 2.463 65.674 63.200 0.019 0.000 1.151 395 S HN -0.044 nan 8.310 nan 0.000 0.510 396 K N 0.195 120.627 120.400 0.052 0.000 2.442 396 K HA 0.061 4.380 4.320 -0.001 0.000 0.198 396 K C 1.863 178.565 176.600 0.170 0.000 1.042 396 K CA 0.972 57.309 56.287 0.084 0.000 0.958 396 K CB -0.448 32.105 32.500 0.087 0.000 0.766 396 K HN 0.662 nan 8.250 nan 0.000 0.474 397 A N 1.152 124.059 122.820 0.144 0.000 2.067 397 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 397 A C 1.988 179.693 177.584 0.201 0.000 1.156 397 A CA 0.886 53.038 52.037 0.191 0.000 0.683 397 A CB -0.149 18.901 19.000 0.083 0.000 0.808 397 A HN 0.314 nan 8.150 nan 0.000 0.455 398 E N 0.171 120.449 120.200 0.131 0.000 2.047 398 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 398 E C -0.736 175.928 176.600 0.107 0.000 0.987 398 E CA 1.219 57.705 56.400 0.142 0.000 0.799 398 E CB -0.602 29.150 29.700 0.087 0.000 0.752 398 E HN 0.405 nan 8.360 nan 0.000 0.449 399 P HA -0.184 nan 4.420 nan 0.000 0.216 399 P C 0.986 178.221 177.300 -0.108 0.000 1.153 399 P CA 1.368 64.401 63.100 -0.112 0.000 0.858 399 P CB -0.183 31.366 31.700 -0.252 0.000 0.789 400 H N -2.288 116.837 119.070 0.092 0.000 2.389 400 H HA -0.090 4.465 4.556 -0.001 0.000 0.299 400 H C 1.962 177.390 175.328 0.167 0.000 1.081 400 H CA 1.110 57.218 56.048 0.100 0.000 1.345 400 H CB -1.002 28.808 29.762 0.079 0.000 1.393 400 H HN 0.139 nan 8.280 nan 0.000 0.520 401 F N 1.587 121.619 119.950 0.136 0.000 2.171 401 F HA -0.126 4.401 4.527 -0.001 0.000 0.300 401 F C 2.387 178.252 175.800 0.109 0.000 1.090 401 F CA 0.696 58.758 58.000 0.105 0.000 1.293 401 F CB -0.744 38.298 39.000 0.071 0.000 1.013 401 F HN 0.013 nan 8.300 nan 0.000 0.486 402 L N -0.707 120.463 121.223 -0.089 0.000 2.017 402 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 402 L C 2.650 179.475 176.870 -0.076 0.000 1.073 402 L CA 2.008 56.742 54.840 -0.176 0.000 0.745 402 L CB -0.831 41.180 42.059 -0.080 0.000 0.894 402 L HN 0.342 nan 8.230 nan 0.000 0.432 403 S N -0.167 115.547 115.700 0.024 0.000 2.399 403 S HA -0.173 4.297 4.470 -0.001 0.000 0.231 403 S C 1.904 176.638 174.600 0.224 0.000 1.022 403 S CA 1.075 59.350 58.200 0.125 0.000 0.983 403 S CB -0.287 63.007 63.200 0.157 0.000 0.803 403 S HN 0.406 nan 8.310 nan 0.000 0.480 404 I N 1.300 121.951 120.570 0.136 0.000 2.142 404 I HA -0.203 3.967 4.170 -0.001 0.000 0.240 404 I C 2.263 178.429 176.117 0.082 0.000 1.078 404 I CA 1.324 62.694 61.300 0.117 0.000 1.343 404 I CB -0.433 37.666 38.000 0.165 0.000 1.046 404 I HN 0.307 nan 8.210 nan 0.000 0.405 405 L N -0.005 121.212 121.223 -0.011 0.000 2.081 405 L HA -0.292 4.047 4.340 -0.001 0.000 0.212 405 L C 2.587 179.441 176.870 -0.027 0.000 1.080 405 L CA 1.587 56.399 54.840 -0.047 0.000 0.754 405 L CB -0.716 41.243 42.059 -0.166 0.000 0.893 405 L HN 0.368 nan 8.230 nan 0.000 0.433 406 Q N -1.242 118.546 119.800 -0.019 0.000 2.172 406 Q HA -0.169 4.170 4.340 -0.001 0.000 0.200 406 Q C 2.067 178.016 176.000 -0.086 0.000 0.964 406 Q CA 1.136 56.904 55.803 -0.058 0.000 0.855 406 Q CB -0.085 28.604 28.738 -0.080 0.000 0.918 406 Q HN 0.559 nan 8.270 nan 0.000 0.444 407 H N 0.176 119.209 119.070 -0.061 0.000 2.457 407 H HA -0.026 4.529 4.556 -0.001 0.000 0.294 407 H C 1.775 177.034 175.328 -0.114 0.000 1.064 407 H CA 0.992 56.996 56.048 -0.073 0.000 1.330 407 H CB 0.127 29.857 29.762 -0.054 0.000 1.395 407 H HN 0.120 nan 8.280 nan 0.000 0.541 408 L N -0.121 121.094 121.223 -0.013 0.000 2.141 408 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 408 L C 1.822 178.652 176.870 -0.066 0.000 1.094 408 L CA 0.762 55.533 54.840 -0.115 0.000 0.763 408 L CB -0.284 41.722 42.059 -0.089 0.000 0.908 408 L HN 0.333 nan 8.230 nan 0.000 0.437 409 L N -0.628 120.565 121.223 -0.050 0.000 2.275 409 L HA -0.203 4.136 4.340 -0.001 0.000 0.215 409 L C 2.320 179.141 176.870 -0.082 0.000 1.119 409 L CA 0.735 55.545 54.840 -0.051 0.000 0.790 409 L CB -0.266 41.756 42.059 -0.061 0.000 0.919 409 L HN 0.345 nan 8.230 nan 0.000 0.443 410 L N -0.114 121.040 121.223 -0.116 0.000 2.478 410 L HA 0.033 4.372 4.340 -0.001 0.000 0.223 410 L C 0.702 177.451 176.870 -0.201 0.000 1.140 410 L CA 0.084 54.840 54.840 -0.139 0.000 0.842 410 L CB 0.282 42.255 42.059 -0.143 0.000 0.953 410 L HN -0.030 nan 8.230 nan 0.000 0.452 411 V N 1.909 121.677 119.914 -0.243 0.000 2.475 411 V HA -0.107 4.012 4.120 -0.001 0.000 0.292 411 V C 1.104 177.011 176.094 -0.312 0.000 1.003 411 V CA 0.216 62.252 62.300 -0.440 0.000 1.120 411 V CB 0.123 31.767 31.823 -0.299 0.000 0.937 411 V HN 0.382 nan 8.190 nan 0.000 0.476 412 R N 4.186 124.434 120.500 -0.420 0.000 2.560 412 R HA -0.163 4.177 4.340 -0.001 0.000 0.296 412 R C 0.665 176.939 176.300 -0.042 0.000 0.873 412 R CA 0.180 56.186 56.100 -0.157 0.000 1.140 412 R CB -0.066 30.209 30.300 -0.043 0.000 0.875 412 R HN 0.759 nan 8.270 nan 0.000 0.419 413 N N 3.158 121.850 118.700 -0.013 0.000 2.971 413 N HA -0.012 4.727 4.740 -0.001 0.000 0.294 413 N C -1.539 174.003 175.510 0.053 0.000 1.210 413 N CA 0.096 53.157 53.050 0.019 0.000 1.157 413 N CB 0.115 38.606 38.487 0.007 0.000 1.450 413 N HN 0.479 nan 8.380 nan 0.000 0.527 414 D N -0.026 120.423 120.400 0.081 0.000 2.896 414 D HA 0.097 4.737 4.640 -0.001 0.000 0.241 414 D C 0.559 176.943 176.300 0.139 0.000 1.188 414 D CA -0.693 53.376 54.000 0.115 0.000 0.879 414 D CB 0.706 41.576 40.800 0.117 0.000 1.553 414 D HN 0.144 nan 8.370 nan 0.000 0.515 415 Y N 2.987 123.306 120.300 0.033 0.000 2.114 415 Y HA -0.183 4.367 4.550 -0.001 0.000 0.282 415 Y C 1.499 177.421 175.900 0.037 0.000 1.165 415 Y CA 1.891 60.007 58.100 0.025 0.000 1.148 415 Y CB 0.349 38.817 38.460 0.014 0.000 0.972 415 Y HN 0.488 nan 8.280 nan 0.000 0.504 416 E N -0.547 119.685 120.200 0.054 0.000 2.140 416 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 416 E C 2.339 178.942 176.600 0.005 0.000 0.973 416 E CA 0.869 57.259 56.400 -0.017 0.000 0.829 416 E CB -0.450 29.295 29.700 0.076 0.000 0.781 416 E HN 0.517 nan 8.360 nan 0.000 0.466 417 A N 1.841 124.709 122.820 0.079 0.000 1.930 417 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 417 A C 2.208 179.947 177.584 0.258 0.000 1.176 417 A CA 1.142 53.264 52.037 0.142 0.000 0.632 417 A CB -0.389 18.742 19.000 0.217 0.000 0.819 417 A HN 0.080 nan 8.150 nan 0.000 0.445 418 R N 0.164 120.794 120.500 0.216 0.000 2.096 418 R HA -0.142 4.197 4.340 -0.001 0.000 0.240 418 R C -0.966 175.499 176.300 0.274 0.000 1.139 418 R CA 2.133 58.391 56.100 0.264 0.000 0.952 418 R CB -1.377 29.001 30.300 0.131 0.000 0.854 418 R HN 0.337 nan 8.270 nan 0.000 0.436 419 P HA -0.135 nan 4.420 nan 0.000 0.218 419 P C 0.928 178.302 177.300 0.123 0.000 1.148 419 P CA 1.269 64.400 63.100 0.052 0.000 0.822 419 P CB -0.085 31.575 31.700 -0.068 0.000 0.784 420 Q N -2.145 117.708 119.800 0.089 0.000 2.172 420 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 420 Q C 1.992 178.002 176.000 0.016 0.000 0.964 420 Q CA 1.261 57.075 55.803 0.017 0.000 0.855 420 Q CB -0.607 28.094 28.738 -0.061 0.000 0.918 420 Q HN 0.395 nan 8.270 nan 0.000 0.444 421 Y N -0.480 119.857 120.300 0.061 0.000 2.163 421 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 421 Y C 2.047 177.945 175.900 -0.002 0.000 1.136 421 Y CA 1.330 59.438 58.100 0.013 0.000 1.147 421 Y CB -0.411 38.057 38.460 0.013 0.000 0.987 421 Y HN 0.107 nan 8.280 nan 0.000 0.509 422 Y N 0.070 120.467 120.300 0.161 0.000 2.224 422 Y HA -0.260 4.289 4.550 -0.001 0.000 0.289 422 Y C 2.513 178.445 175.900 0.054 0.000 1.146 422 Y CA 1.759 59.914 58.100 0.092 0.000 1.182 422 Y CB -0.430 38.074 38.460 0.073 0.000 0.983 422 Y HN 0.019 nan 8.280 nan 0.000 0.524 423 K N 0.115 120.624 120.400 0.182 0.000 2.026 423 K HA -0.223 4.096 4.320 -0.001 0.000 0.208 423 K C 2.073 178.689 176.600 0.026 0.000 1.048 423 K CA 1.574 57.916 56.287 0.091 0.000 0.929 423 K CB -0.486 32.046 32.500 0.055 0.000 0.713 423 K HN 0.247 nan 8.250 nan 0.000 0.439 424 L N 1.538 122.733 121.223 -0.046 0.000 2.046 424 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 424 L C 1.950 178.731 176.870 -0.148 0.000 1.077 424 L CA 1.535 56.258 54.840 -0.195 0.000 0.747 424 L CB -0.343 41.567 42.059 -0.248 0.000 0.896 424 L HN 0.255 nan 8.230 nan 0.000 0.432 425 I N -0.305 120.229 120.570 -0.061 0.000 2.226 425 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 425 I C 2.603 178.724 176.117 0.006 0.000 1.100 425 I CA 1.700 62.976 61.300 -0.040 0.000 1.374 425 I CB -0.442 37.521 38.000 -0.062 0.000 1.057 425 I HN 0.463 nan 8.210 nan 0.000 0.413 426 E N 1.165 121.392 120.200 0.046 0.000 2.110 426 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 426 E C 1.881 178.537 176.600 0.093 0.000 0.988 426 E CA 1.440 57.892 56.400 0.086 0.000 0.804 426 E CB 0.048 29.815 29.700 0.112 0.000 0.745 426 E HN 0.559 nan 8.360 nan 0.000 0.458 427 E N -0.533 119.717 120.200 0.085 0.000 2.216 427 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 427 E C 2.181 178.873 176.600 0.154 0.000 0.988 427 E CA 0.685 57.176 56.400 0.152 0.000 0.834 427 E CB 0.068 29.907 29.700 0.233 0.000 0.772 427 E HN 0.330 nan 8.360 nan 0.000 0.479 428 C N 0.140 119.482 119.300 0.071 0.000 2.476 428 C HA -0.062 4.397 4.460 -0.001 0.000 0.278 428 C C 2.663 177.680 174.990 0.045 0.000 1.274 428 C CA 0.195 59.243 59.018 0.050 0.000 1.713 428 C CB -0.575 27.156 27.740 -0.014 0.000 2.039 428 C HN 0.246 nan 8.230 nan 0.000 0.484 429 V N 1.236 121.177 119.914 0.045 0.000 2.332 429 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 429 V C 2.473 178.604 176.094 0.061 0.000 1.055 429 V CA 2.480 64.809 62.300 0.049 0.000 1.038 429 V CB -0.913 30.947 31.823 0.060 0.000 0.651 429 V HN 0.569 nan 8.190 nan 0.000 0.450 430 S N -0.651 115.102 115.700 0.087 0.000 2.348 430 S HA -0.326 4.144 4.470 -0.001 0.000 0.221 430 S C 1.994 176.611 174.600 0.028 0.000 1.033 430 S CA 1.967 60.216 58.200 0.082 0.000 1.010 430 S CB -0.434 62.869 63.200 0.171 0.000 0.891 430 S HN 0.704 nan 8.310 nan 0.000 0.442 431 Q N 0.780 120.611 119.800 0.051 0.000 2.077 431 Q HA -0.169 4.170 4.340 -0.001 0.000 0.206 431 Q C 2.106 178.145 176.000 0.064 0.000 0.989 431 Q CA 1.638 57.473 55.803 0.053 0.000 0.853 431 Q CB -0.350 28.428 28.738 0.065 0.000 0.907 431 Q HN 0.538 nan 8.270 nan 0.000 0.418 432 I N -0.145 120.450 120.570 0.042 0.000 2.208 432 I HA -0.293 3.876 4.170 -0.001 0.000 0.245 432 I C 2.245 178.389 176.117 0.044 0.000 1.097 432 I CA 0.958 62.273 61.300 0.025 0.000 1.363 432 I CB -0.164 37.837 38.000 0.001 0.000 1.051 432 I HN 0.137 nan 8.210 nan 0.000 0.413 433 V N 0.549 120.486 119.914 0.039 0.000 2.488 433 V HA -0.166 3.953 4.120 -0.001 0.000 0.246 433 V C 2.128 178.248 176.094 0.043 0.000 1.046 433 V CA 1.363 63.684 62.300 0.035 0.000 1.053 433 V CB -0.128 31.713 31.823 0.031 0.000 0.679 433 V HN 0.356 nan 8.190 nan 0.000 0.458 434 L N -1.085 120.160 121.223 0.037 0.000 2.341 434 L HA 0.066 4.405 4.340 -0.001 0.000 0.214 434 L C 1.243 178.141 176.870 0.047 0.000 1.115 434 L CA 0.124 54.983 54.840 0.032 0.000 0.820 434 L CB -0.466 41.580 42.059 -0.023 0.000 0.944 434 L HN 0.397 nan 8.230 nan 0.000 0.452 435 H N 2.279 121.345 119.070 -0.008 0.000 3.034 435 H HA 0.058 4.614 4.556 -0.001 0.000 0.324 435 H C -0.456 174.865 175.328 -0.012 0.000 1.015 435 H CA 0.635 56.676 56.048 -0.010 0.000 1.429 435 H CB 0.397 30.152 29.762 -0.011 0.000 1.429 435 H HN -0.166 nan 8.280 nan 0.000 0.585 436 K N 4.882 124.990 120.400 -0.487 0.000 2.668 436 K HA 0.085 4.405 4.320 -0.001 0.000 0.246 436 K C -0.597 175.812 176.600 -0.318 0.000 0.976 436 K CA -0.612 55.526 56.287 -0.249 0.000 0.902 436 K CB 1.049 33.460 32.500 -0.148 0.000 1.172 436 K HN 1.009 nan 8.250 nan 0.000 0.452 437 N N 1.822 120.437 118.700 -0.143 0.000 2.667 437 N HA -0.281 4.458 4.740 -0.001 0.000 0.263 437 N C 0.578 176.039 175.510 -0.082 0.000 1.038 437 N CA 0.859 53.878 53.050 -0.052 0.000 0.749 437 N CB -0.430 38.029 38.487 -0.045 0.000 0.892 437 N HN 1.056 nan 8.380 nan 0.000 0.546 438 G N -0.633 108.160 108.800 -0.013 0.000 2.184 438 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 438 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 438 G C 0.163 174.993 174.900 -0.117 0.000 0.975 438 G CA 0.815 45.937 45.100 0.038 0.000 0.642 438 G HN 0.536 nan 8.290 nan 0.000 0.536 439 T N 1.640 115.957 114.554 -0.395 0.000 2.794 439 T HA 0.537 4.886 4.350 -0.001 0.000 0.280 439 T C -0.963 173.558 174.700 -0.298 0.000 0.987 439 T CA -0.426 61.519 62.100 -0.258 0.000 0.993 439 T CB 1.555 70.301 68.868 -0.202 0.000 0.939 439 T HN 0.155 nan 8.240 nan 0.000 0.449 440 D N 4.913 125.264 120.400 -0.083 0.000 2.472 440 D HA 0.202 4.842 4.640 -0.001 0.000 0.234 440 D C -1.421 174.882 176.300 0.005 0.000 1.088 440 D CA -1.605 52.395 54.000 0.001 0.000 0.882 440 D CB 1.995 42.839 40.800 0.073 0.000 1.037 440 D HN 0.270 nan 8.370 nan 0.000 0.520 441 P HA -0.100 nan 4.420 nan 0.000 0.221 441 P C 0.252 177.641 177.300 0.148 0.000 1.150 441 P CA 0.795 63.875 63.100 -0.034 0.000 0.800 441 P CB 0.697 32.291 31.700 -0.177 0.000 0.787 442 D N -0.849 119.678 120.400 0.211 0.000 2.392 442 D HA 0.079 4.719 4.640 -0.001 0.000 0.228 442 D C 0.541 176.960 176.300 0.198 0.000 1.074 442 D CA -1.033 53.130 54.000 0.273 0.000 0.838 442 D CB 0.403 41.355 40.800 0.253 0.000 1.067 442 D HN -0.195 nan 8.370 nan 0.000 0.511 443 F N 4.314 124.304 119.950 0.067 0.000 2.236 443 F HA -0.135 4.391 4.527 -0.001 0.000 0.302 443 F C 1.975 177.761 175.800 -0.023 0.000 1.073 443 F CA 1.439 59.447 58.000 0.013 0.000 1.336 443 F CB 0.259 39.266 39.000 0.013 0.000 1.040 443 F HN 0.372 nan 8.300 nan 0.000 0.507 444 K N -0.611 119.810 120.400 0.034 0.000 2.366 444 K HA 0.018 4.338 4.320 -0.001 0.000 0.198 444 K C -0.092 176.439 176.600 -0.115 0.000 1.044 444 K CA 0.789 57.036 56.287 -0.067 0.000 0.973 444 K CB -0.121 32.421 32.500 0.070 0.000 0.767 444 K HN 0.278 nan 8.250 nan 0.000 0.475 445 C N 1.541 120.811 119.300 -0.049 0.000 2.717 445 C HA 0.450 4.909 4.460 -0.001 0.000 0.306 445 C C 0.095 175.044 174.990 -0.068 0.000 1.225 445 C CA -0.816 58.203 59.018 0.002 0.000 1.658 445 C CB -0.946 26.842 27.740 0.080 0.000 1.714 445 C HN 0.325 nan 8.230 nan 0.000 0.463 446 R N -0.262 120.091 120.500 -0.244 0.000 2.599 446 R HA 0.135 4.474 4.340 -0.001 0.000 0.451 446 R C 0.976 177.142 176.300 -0.224 0.000 0.988 446 R CA -0.348 55.632 56.100 -0.199 0.000 1.085 446 R CB -0.116 30.040 30.300 -0.241 0.000 1.452 446 R HN 0.663 nan 8.270 nan 0.000 0.596 447 H N 0.369 119.392 119.070 -0.079 0.000 2.457 447 H HA -0.002 4.553 4.556 -0.001 0.000 0.294 447 H C 0.466 175.761 175.328 -0.054 0.000 1.064 447 H CA 0.984 56.990 56.048 -0.070 0.000 1.330 447 H CB 0.389 30.117 29.762 -0.057 0.000 1.395 447 H HN 0.082 nan 8.280 nan 0.000 0.541 448 L N 1.957 123.219 121.223 0.065 0.000 2.272 448 L HA 0.225 4.564 4.340 -0.001 0.000 0.289 448 L C 0.264 177.129 176.870 -0.007 0.000 1.032 448 L CA -0.289 54.562 54.840 0.019 0.000 0.810 448 L CB 1.621 43.681 42.059 0.002 0.000 1.205 448 L HN -0.097 nan 8.230 nan 0.000 0.422 449 Q N 5.131 124.924 119.800 -0.012 0.000 3.181 449 Q HA 0.460 4.800 4.340 -0.001 0.000 0.293 449 Q C -0.805 175.181 176.000 -0.024 0.000 1.406 449 Q CA 0.186 55.980 55.803 -0.014 0.000 1.026 449 Q CB 0.159 28.890 28.738 -0.011 0.000 1.630 449 Q HN 0.566 nan 8.270 nan 0.000 0.553 450 I N 0.102 120.646 120.570 -0.044 0.000 2.619 450 I HA 0.180 4.350 4.170 -0.001 0.000 0.292 450 I C -0.724 175.313 176.117 -0.134 0.000 1.100 450 I CA -1.033 60.221 61.300 -0.077 0.000 1.043 450 I CB 2.391 40.336 38.000 -0.093 0.000 1.239 450 I HN 0.069 nan 8.210 nan 0.000 0.420 451 D N 6.093 126.423 120.400 -0.117 0.000 2.498 451 D HA 0.175 4.814 4.640 -0.001 0.000 0.229 451 D C 1.182 177.292 176.300 -0.318 0.000 1.188 451 D CA 0.185 54.092 54.000 -0.156 0.000 1.028 451 D CB 0.520 41.302 40.800 -0.030 0.000 1.087 451 D HN 0.333 nan 8.370 nan 0.000 0.510 452 I N 1.238 121.378 120.570 -0.716 0.000 2.118 452 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 452 I C 2.207 178.177 176.117 -0.244 0.000 1.070 452 I CA 1.515 62.522 61.300 -0.488 0.000 1.327 452 I CB -0.043 37.650 38.000 -0.512 0.000 1.034 452 I HN 0.328 nan 8.210 nan 0.000 0.405 453 E N -0.208 119.907 120.200 -0.142 0.000 2.077 453 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 453 E C 2.318 178.917 176.600 -0.002 0.000 0.989 453 E CA 1.054 57.468 56.400 0.024 0.000 0.800 453 E CB -0.215 29.569 29.700 0.140 0.000 0.746 453 E HN 0.377 nan 8.360 nan 0.000 0.452 454 R N 1.156 121.654 120.500 -0.004 0.000 2.096 454 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 454 R C 2.391 178.674 176.300 -0.030 0.000 1.139 454 R CA 1.161 57.255 56.100 -0.010 0.000 0.952 454 R CB -0.365 29.933 30.300 -0.003 0.000 0.854 454 R HN 0.195 nan 8.270 nan 0.000 0.436 455 L N 0.645 121.834 121.223 -0.056 0.000 1.970 455 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 455 L C 2.304 179.146 176.870 -0.048 0.000 1.071 455 L CA 1.812 56.618 54.840 -0.057 0.000 0.751 455 L CB -0.453 41.558 42.059 -0.080 0.000 0.889 455 L HN 0.214 nan 8.230 nan 0.000 0.432 456 V N 0.185 120.068 119.914 -0.052 0.000 2.380 456 V HA -0.333 3.786 4.120 -0.001 0.000 0.251 456 V C 2.241 178.319 176.094 -0.026 0.000 1.063 456 V CA 2.068 64.343 62.300 -0.040 0.000 1.055 456 V CB -0.709 31.092 31.823 -0.037 0.000 0.657 456 V HN 0.485 nan 8.190 nan 0.000 0.455 457 D N -0.438 119.951 120.400 -0.018 0.000 2.097 457 D HA -0.183 4.456 4.640 -0.001 0.000 0.195 457 D C 2.364 178.657 176.300 -0.012 0.000 0.989 457 D CA 1.324 55.318 54.000 -0.011 0.000 0.827 457 D CB -0.220 40.578 40.800 -0.004 0.000 0.966 457 D HN 0.523 nan 8.370 nan 0.000 0.456 458 Q N -0.376 119.414 119.800 -0.016 0.000 2.096 458 Q HA -0.119 4.220 4.340 -0.001 0.000 0.204 458 Q C 2.357 178.347 176.000 -0.016 0.000 0.982 458 Q CA 1.234 57.028 55.803 -0.015 0.000 0.850 458 Q CB -0.075 28.652 28.738 -0.017 0.000 0.901 458 Q HN 0.344 nan 8.270 nan 0.000 0.422 459 M N -0.186 119.400 119.600 -0.022 0.000 2.117 459 M HA -0.181 4.299 4.480 -0.001 0.000 0.262 459 M C 2.111 178.401 176.300 -0.016 0.000 1.065 459 M CA 1.407 56.693 55.300 -0.023 0.000 1.114 459 M CB -0.387 32.192 32.600 -0.036 0.000 1.361 459 M HN 0.206 nan 8.290 nan 0.000 0.408 460 I N 0.481 121.042 120.570 -0.015 0.000 2.163 460 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 460 I C 1.928 178.042 176.117 -0.005 0.000 1.085 460 I CA 1.314 62.608 61.300 -0.009 0.000 1.347 460 I CB -0.672 37.323 38.000 -0.009 0.000 1.044 460 I HN 0.256 nan 8.210 nan 0.000 0.408 461 D N 0.785 121.181 120.400 -0.006 0.000 2.172 461 D HA -0.254 4.386 4.640 -0.001 0.000 0.196 461 D C 2.092 178.390 176.300 -0.002 0.000 0.999 461 D CA 1.350 55.348 54.000 -0.004 0.000 0.856 461 D CB -0.219 40.578 40.800 -0.005 0.000 0.934 461 D HN 0.326 nan 8.370 nan 0.000 0.453 462 K N -0.136 120.262 120.400 -0.003 0.000 2.116 462 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 462 K C 1.740 178.341 176.600 0.002 0.000 1.052 462 K CA 1.119 57.405 56.287 -0.001 0.000 0.952 462 K CB 0.052 32.550 32.500 -0.002 0.000 0.729 462 K HN -0.008 nan 8.250 nan 0.000 0.446 463 T N 2.036 116.592 114.554 0.003 0.000 2.915 463 T HA -0.096 4.253 4.350 -0.001 0.000 0.269 463 T C 1.587 176.290 174.700 0.005 0.000 1.071 463 T CA 1.461 63.565 62.100 0.006 0.000 1.132 463 T CB 0.022 68.895 68.868 0.008 0.000 0.878 463 T HN 0.427 nan 8.240 nan 0.000 0.479 464 K N 0.958 121.360 120.400 0.003 0.000 2.314 464 K HA 0.126 4.446 4.320 -0.001 0.000 0.198 464 K C 1.961 178.562 176.600 0.002 0.000 1.045 464 K CA 0.507 56.796 56.287 0.003 0.000 0.988 464 K CB -0.320 32.181 32.500 0.001 0.000 0.783 464 K HN 0.196 nan 8.250 nan 0.000 0.484 465 V N 2.416 122.331 119.914 0.002 0.000 2.323 465 V HA -0.170 3.949 4.120 -0.001 0.000 0.244 465 V C 2.065 178.161 176.094 0.003 0.000 1.041 465 V CA 1.877 64.178 62.300 0.002 0.000 1.025 465 V CB -0.446 31.378 31.823 0.001 0.000 0.656 465 V HN 0.353 nan 8.190 nan 0.000 0.451 466 E N -0.040 120.162 120.200 0.004 0.000 2.118 466 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 466 E C 2.294 178.898 176.600 0.006 0.000 0.992 466 E CA 1.392 57.796 56.400 0.006 0.000 0.804 466 E CB -0.150 29.554 29.700 0.008 0.000 0.741 466 E HN 0.510 nan 8.360 nan 0.000 0.458 467 K N 0.175 120.578 120.400 0.005 0.000 2.057 467 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 467 K C 2.455 179.058 176.600 0.004 0.000 1.050 467 K CA 1.491 57.781 56.287 0.005 0.000 0.935 467 K CB -0.027 32.476 32.500 0.005 0.000 0.715 467 K HN 0.096 nan 8.250 nan 0.000 0.439 468 S N 0.380 116.082 115.700 0.003 0.000 2.446 468 S HA -0.008 4.461 4.470 -0.001 0.000 0.225 468 S C 1.724 176.325 174.600 0.002 0.000 1.016 468 S CA 0.422 58.624 58.200 0.002 0.000 0.943 468 S CB 0.062 63.264 63.200 0.002 0.000 0.786 468 S HN 0.204 nan 8.310 nan 0.000 0.508 469 E N 1.683 121.885 120.200 0.003 0.000 2.046 469 E HA -0.001 4.348 4.350 -0.001 0.000 0.190 469 E C 2.492 179.094 176.600 0.003 0.000 0.982 469 E CA 0.970 57.372 56.400 0.003 0.000 0.800 469 E CB -0.430 29.271 29.700 0.003 0.000 0.756 469 E HN 0.668 nan 8.360 nan 0.000 0.449 470 A N 1.869 124.691 122.820 0.003 0.000 1.917 470 A HA -0.260 4.060 4.320 -0.001 0.000 0.219 470 A C 2.078 179.664 177.584 0.003 0.000 1.182 470 A CA 1.871 53.910 52.037 0.003 0.000 0.633 470 A CB -0.432 18.570 19.000 0.004 0.000 0.819 470 A HN 0.069 nan 8.150 nan 0.000 0.448 471 K N -0.811 119.591 120.400 0.003 0.000 2.217 471 K HA 0.076 4.396 4.320 -0.001 0.000 0.202 471 K C 2.058 178.660 176.600 0.002 0.000 1.051 471 K CA 0.870 57.159 56.287 0.002 0.000 0.952 471 K CB -0.207 32.295 32.500 0.002 0.000 0.736 471 K HN 0.412 nan 8.250 nan 0.000 0.453 472 A N 0.240 123.061 122.820 0.002 0.000 1.898 472 A HA -0.060 4.260 4.320 -0.001 0.000 0.214 472 A C 2.070 179.655 177.584 0.002 0.000 1.183 472 A CA 1.618 53.656 52.037 0.002 0.000 0.622 472 A CB -0.731 18.270 19.000 0.001 0.000 0.824 472 A HN 0.294 nan 8.150 nan 0.000 0.444 473 T N 0.053 114.608 114.554 0.002 0.000 2.720 473 T HA -0.106 4.244 4.350 -0.001 0.000 0.268 473 T C 1.140 175.841 174.700 0.002 0.000 1.037 473 T CA 1.435 63.536 62.100 0.002 0.000 1.144 473 T CB -0.142 68.727 68.868 0.002 0.000 0.864 473 T HN 0.659 nan 8.240 nan 0.000 0.444 474 E N 0.000 120.201 120.200 0.002 0.000 2.725 474 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 474 E CA 0.000 56.401 56.400 0.002 0.000 0.976 474 E CB 0.000 29.701 29.700 0.002 0.000 0.812 474 E HN 0.000 nan 8.360 nan 0.000 0.440