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 1pxy_1_A DATA FIRST_RESID 124 DATA SEQUENCE SEKGPFVQHI NRYLGDDPFL KQFLPLDPHS NQLYELVKDG VLLCKLINVA DATA SEQUENCE VPGTIDERAI NTKRVLNPWE RNENHTLCLN SAKAVGCSVV NIGTQDLAEG DATA SEQUENCE RPHLVLGLIS QLIKIQLLAD LNLKKXXXXX XXXXXXXXXX XXLRLPPEKV DATA SEQUENCE LLKWMNFHLK KGGYKKTVSN FSADLKDAQA YAFLLNVLAP EHCDPATLDA DATA SEQUENCE KDPLERAELV LSHAERMNCK RYLTAEEIVE GSSTLNLAFV AQIFHERNGL DATA SEQUENCE NXXXXXXXXX XXXXDVETCR DERCYRLWIN SLGIDSYVNN VFEDVRNGWI DATA SEQUENCE LLEVLDKVSP SSVNWKHASK PPIKMPFRKV ENCNQVIKIG KQLKFSLVNV DATA SEQUENCE AGNDIVQGNK KLILGLLWQL MRFHMLQLLK SLRSXXXXXE MTDADILSWA DATA SEQUENCE NRKVRTMGRK LQIESFKDKS LSSGLFFLNL LWAVEPRVVN WNLVTKGETD DATA SEQUENCE DEKRLNATYI VSVARKLGCS VFLLPEDIVE VNQKMILILT ASIMYWSLQR 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 124 S HA 0.000 nan 4.470 nan 0.000 0.327 124 S C 0.000 174.523 174.600 -0.129 0.000 1.055 124 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 124 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 125 E N 1.462 121.498 120.200 -0.273 0.000 2.489 125 E HA 0.093 4.444 4.350 0.002 0.000 0.193 125 E C 1.586 177.798 176.600 -0.645 0.000 1.057 125 E CA 0.033 56.142 56.400 -0.485 0.000 0.866 125 E CB 0.130 29.335 29.700 -0.825 0.000 0.916 125 E HN 0.451 nan 8.360 nan 0.000 0.500 126 K N 1.103 121.278 120.400 -0.375 0.000 2.063 126 K HA -0.161 4.160 4.320 0.002 0.000 0.208 126 K C 1.996 178.532 176.600 -0.106 0.000 1.048 126 K CA 1.539 57.691 56.287 -0.224 0.000 0.928 126 K CB -0.224 32.219 32.500 -0.094 0.000 0.713 126 K HN 0.169 nan 8.250 nan 0.000 0.442 127 G N 1.785 110.536 108.800 -0.082 0.000 2.511 127 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 127 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 127 G C -0.805 174.099 174.900 0.007 0.000 1.218 127 G CA 0.825 45.889 45.100 -0.059 0.000 0.788 127 G HN 0.401 nan 8.290 nan 0.000 0.560 128 P HA -0.088 nan 4.420 nan 0.000 0.218 128 P C 1.428 178.849 177.300 0.202 0.000 1.148 128 P CA 0.824 64.057 63.100 0.222 0.000 0.822 128 P CB -0.163 31.775 31.700 0.396 0.000 0.784 129 F N -0.010 119.905 119.950 -0.059 0.000 2.216 129 F HA -0.110 4.418 4.527 0.002 0.000 0.300 129 F C 2.544 178.275 175.800 -0.115 0.000 1.085 129 F CA 0.528 58.476 58.000 -0.088 0.000 1.326 129 F CB -1.625 37.328 39.000 -0.078 0.000 1.027 129 F HN -0.234 nan 8.300 nan 0.000 0.497 130 V N -0.544 119.403 119.914 0.056 0.000 2.283 130 V HA -0.214 3.907 4.120 0.002 0.000 0.243 130 V C 2.430 178.459 176.094 -0.108 0.000 1.039 130 V CA 1.365 63.638 62.300 -0.045 0.000 1.016 130 V CB -0.624 31.146 31.823 -0.088 0.000 0.650 130 V HN 0.197 nan 8.190 nan 0.000 0.449 131 Q N -0.369 119.320 119.800 -0.185 0.000 2.152 131 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 131 Q C 2.233 177.946 176.000 -0.478 0.000 0.985 131 Q CA 1.880 57.501 55.803 -0.304 0.000 0.863 131 Q CB -0.788 27.755 28.738 -0.325 0.000 0.904 131 Q HN 0.742 nan 8.270 nan 0.000 0.422 132 H N 0.543 119.173 119.070 -0.734 0.000 2.321 132 H HA -0.043 4.514 4.556 0.002 0.000 0.300 132 H C 2.081 177.381 175.328 -0.046 0.000 1.087 132 H CA 1.341 57.099 56.048 -0.484 0.000 1.319 132 H CB -0.032 29.534 29.762 -0.327 0.000 1.379 132 H HN 0.204 nan 8.280 nan 0.000 0.501 133 I N 0.624 121.245 120.570 0.085 0.000 2.252 133 I HA -0.284 3.887 4.170 0.002 0.000 0.245 133 I C 2.178 178.315 176.117 0.032 0.000 1.102 133 I CA 1.320 62.673 61.300 0.089 0.000 1.385 133 I CB -0.409 37.613 38.000 0.036 0.000 1.064 133 I HN 0.327 nan 8.210 nan 0.000 0.414 134 N N 0.262 118.944 118.700 -0.029 0.000 2.166 134 N HA -0.154 4.587 4.740 0.002 0.000 0.186 134 N C 1.955 177.429 175.510 -0.059 0.000 1.019 134 N CA 0.721 53.747 53.050 -0.040 0.000 0.856 134 N CB 0.026 38.476 38.487 -0.061 0.000 0.993 134 N HN 0.241 nan 8.380 nan 0.000 0.426 135 R N 0.149 120.587 120.500 -0.104 0.000 2.075 135 R HA -0.014 4.327 4.340 0.002 0.000 0.226 135 R C 1.274 177.412 176.300 -0.271 0.000 1.114 135 R CA 1.109 57.092 56.100 -0.195 0.000 0.972 135 R CB -0.514 29.635 30.300 -0.252 0.000 0.869 135 R HN 0.426 nan 8.270 nan 0.000 0.437 136 Y N -0.368 119.855 120.300 -0.128 0.000 2.510 136 Y HA 0.151 4.703 4.550 0.002 0.000 0.273 136 Y C 1.823 177.700 175.900 -0.039 0.000 1.119 136 Y CA 0.508 58.552 58.100 -0.094 0.000 1.286 136 Y CB 0.334 38.712 38.460 -0.137 0.000 1.061 136 Y HN -0.119 nan 8.280 nan 0.000 0.542 137 L N -1.755 119.527 121.223 0.098 0.000 2.966 137 L HA 0.300 4.641 4.340 0.002 0.000 0.262 137 L C 2.164 179.063 176.870 0.048 0.000 1.165 137 L CA 0.189 55.076 54.840 0.078 0.000 0.978 137 L CB 0.193 42.304 42.059 0.086 0.000 1.337 137 L HN 0.141 nan 8.230 nan 0.000 0.563 138 G N -0.153 108.656 108.800 0.014 0.000 2.501 138 G HA2 -0.210 3.751 3.960 0.002 0.000 0.220 138 G HA3 -0.210 3.751 3.960 0.002 0.000 0.220 138 G C 0.782 175.684 174.900 0.002 0.000 1.114 138 G CA 0.800 45.900 45.100 0.000 0.000 0.757 138 G HN 0.256 nan 8.290 nan 0.000 0.559 139 D N -0.477 119.928 120.400 0.009 0.000 2.433 139 D HA 0.101 4.743 4.640 0.002 0.000 0.211 139 D C 0.109 176.429 176.300 0.033 0.000 1.114 139 D CA -0.400 53.606 54.000 0.010 0.000 0.837 139 D CB 0.284 41.084 40.800 -0.000 0.000 0.984 139 D HN 0.253 nan 8.370 nan 0.000 0.505 140 D N 0.952 121.385 120.400 0.055 0.000 2.487 140 D HA -0.022 4.619 4.640 0.002 0.000 0.243 140 D C -1.462 174.898 176.300 0.100 0.000 1.154 140 D CA -1.084 52.968 54.000 0.086 0.000 0.876 140 D CB 1.482 42.353 40.800 0.118 0.000 1.161 140 D HN -0.126 nan 8.370 nan 0.000 0.478 141 P HA -0.175 nan 4.420 nan 0.000 0.218 141 P C 0.814 178.214 177.300 0.166 0.000 1.154 141 P CA 0.995 64.160 63.100 0.109 0.000 0.872 141 P CB 0.012 31.774 31.700 0.104 0.000 0.790 142 F N -0.552 119.440 119.950 0.069 0.000 2.188 142 F HA 0.062 4.590 4.527 0.002 0.000 0.289 142 F C 1.788 177.718 175.800 0.217 0.000 1.082 142 F CA 1.111 59.181 58.000 0.116 0.000 1.282 142 F CB -0.695 38.353 39.000 0.081 0.000 1.060 142 F HN -0.313 nan 8.300 nan 0.000 0.493 143 L N 0.610 121.932 121.223 0.165 0.000 2.610 143 L HA -0.029 4.312 4.340 0.002 0.000 0.232 143 L C 2.169 179.111 176.870 0.120 0.000 1.149 143 L CA 0.428 55.360 54.840 0.153 0.000 0.872 143 L CB -0.682 41.475 42.059 0.163 0.000 0.992 143 L HN 0.164 nan 8.230 nan 0.000 0.447 144 K N 1.219 121.648 120.400 0.047 0.000 2.160 144 K HA -0.251 4.070 4.320 0.002 0.000 0.206 144 K C 2.136 178.693 176.600 -0.071 0.000 1.047 144 K CA 1.891 58.176 56.287 -0.004 0.000 0.930 144 K CB 0.106 32.600 32.500 -0.010 0.000 0.720 144 K HN 0.563 nan 8.250 nan 0.000 0.450 145 Q N -1.210 118.482 119.800 -0.179 0.000 2.212 145 Q HA -0.064 4.277 4.340 0.002 0.000 0.199 145 Q C 1.340 177.091 176.000 -0.415 0.000 0.950 145 Q CA 0.836 56.424 55.803 -0.358 0.000 0.863 145 Q CB -0.123 28.271 28.738 -0.574 0.000 0.944 145 Q HN 0.242 nan 8.270 nan 0.000 0.465 146 F N 1.326 121.190 119.950 -0.143 0.000 2.780 146 F HA 0.279 4.807 4.527 0.002 0.000 0.299 146 F C 0.676 176.430 175.800 -0.076 0.000 1.146 146 F CA 0.095 58.029 58.000 -0.111 0.000 1.428 146 F CB 0.259 39.181 39.000 -0.129 0.000 1.115 146 F HN -0.055 nan 8.300 nan 0.000 0.583 147 L N 1.039 122.304 121.223 0.070 0.000 2.322 147 L HA 0.459 4.801 4.340 0.002 0.000 0.269 147 L C -1.985 174.879 176.870 -0.010 0.000 1.012 147 L CA -2.221 52.637 54.840 0.031 0.000 0.815 147 L CB 1.107 43.185 42.059 0.032 0.000 1.295 147 L HN -0.247 nan 8.230 nan 0.000 0.438 148 P HA 0.306 nan 4.420 nan 0.000 0.276 148 P C -1.227 176.068 177.300 -0.009 0.000 1.252 148 P CA -0.411 62.680 63.100 -0.015 0.000 0.802 148 P CB 1.171 32.855 31.700 -0.027 0.000 1.035 149 L N 0.655 121.866 121.223 -0.019 0.000 2.325 149 L HA 0.320 4.661 4.340 0.002 0.000 0.278 149 L C 0.449 177.293 176.870 -0.045 0.000 1.023 149 L CA -0.835 53.992 54.840 -0.022 0.000 0.811 149 L CB 1.284 43.325 42.059 -0.031 0.000 1.249 149 L HN 0.365 nan 8.230 nan 0.000 0.431 150 D N 4.240 124.620 120.400 -0.034 0.000 2.338 150 D HA 0.103 4.744 4.640 0.002 0.000 0.255 150 D C -1.460 174.781 176.300 -0.099 0.000 1.237 150 D CA -1.567 52.406 54.000 -0.044 0.000 0.883 150 D CB 1.103 41.913 40.800 0.016 0.000 1.087 150 D HN 0.211 nan 8.370 nan 0.000 0.485 151 P HA -0.148 nan 4.420 nan 0.000 0.231 151 P C 0.345 177.481 177.300 -0.273 0.000 1.158 151 P CA 0.908 63.849 63.100 -0.265 0.000 0.763 151 P CB 0.211 31.712 31.700 -0.331 0.000 0.805 152 H N -0.678 118.389 119.070 -0.004 0.000 2.582 152 H HA 0.138 4.695 4.556 0.002 0.000 0.269 152 H C 1.482 176.819 175.328 0.015 0.000 0.962 152 H CA 0.439 56.491 56.048 0.006 0.000 1.230 152 H CB 0.100 29.867 29.762 0.007 0.000 1.445 152 H HN 0.249 nan 8.280 nan 0.000 0.528 153 S N 0.645 116.406 115.700 0.101 0.000 2.694 153 S HA 0.181 4.652 4.470 0.002 0.000 0.278 153 S C 0.810 175.444 174.600 0.057 0.000 1.152 153 S CA -0.789 57.457 58.200 0.076 0.000 1.010 153 S CB 1.285 64.519 63.200 0.057 0.000 1.104 153 S HN 0.157 nan 8.310 nan 0.000 0.547 154 N N 0.456 119.205 118.700 0.081 0.000 2.320 154 N HA 0.136 4.877 4.740 0.002 0.000 0.237 154 N C 0.808 176.355 175.510 0.063 0.000 1.129 154 N CA 0.011 53.139 53.050 0.130 0.000 0.854 154 N CB 0.266 38.892 38.487 0.232 0.000 1.083 154 N HN 0.605 nan 8.380 nan 0.000 0.504 155 Q N 0.107 119.911 119.800 0.006 0.000 2.291 155 Q HA -0.096 4.245 4.340 0.002 0.000 0.206 155 Q C 1.834 177.803 176.000 -0.052 0.000 0.976 155 Q CA 0.788 56.591 55.803 0.000 0.000 0.875 155 Q CB 0.082 28.823 28.738 0.005 0.000 0.927 155 Q HN 0.254 nan 8.270 nan 0.000 0.450 156 L N -0.324 120.799 121.223 -0.167 0.000 1.994 156 L HA -0.196 4.145 4.340 0.002 0.000 0.208 156 L C 1.633 178.365 176.870 -0.229 0.000 1.071 156 L CA 1.812 56.489 54.840 -0.272 0.000 0.745 156 L CB -0.545 41.215 42.059 -0.498 0.000 0.892 156 L HN 0.136 nan 8.230 nan 0.000 0.431 157 Y N -0.239 120.065 120.300 0.007 0.000 2.639 157 Y HA -0.061 4.491 4.550 0.002 0.000 0.297 157 Y C 2.360 178.258 175.900 -0.003 0.000 1.151 157 Y CA 0.646 58.745 58.100 -0.001 0.000 1.335 157 Y CB -0.496 37.961 38.460 -0.005 0.000 0.994 157 Y HN 0.323 nan 8.280 nan 0.000 0.548 158 E N -0.934 119.325 120.200 0.099 0.000 2.251 158 E HA 0.001 4.353 4.350 0.002 0.000 0.194 158 E C 1.753 178.363 176.600 0.016 0.000 0.964 158 E CA 0.244 56.681 56.400 0.063 0.000 0.868 158 E CB -0.231 29.503 29.700 0.057 0.000 0.828 158 E HN 0.365 nan 8.360 nan 0.000 0.481 159 L N 0.865 122.078 121.223 -0.017 0.000 2.610 159 L HA 0.041 4.382 4.340 0.002 0.000 0.232 159 L C 1.822 178.666 176.870 -0.044 0.000 1.149 159 L CA 0.643 55.438 54.840 -0.075 0.000 0.872 159 L CB 0.212 42.216 42.059 -0.091 0.000 0.992 159 L HN -0.090 nan 8.230 nan 0.000 0.447 160 V N -1.733 118.188 119.914 0.012 0.000 3.307 160 V HA -0.068 4.053 4.120 0.002 0.000 0.253 160 V C 2.233 178.406 176.094 0.132 0.000 1.149 160 V CA 0.737 63.072 62.300 0.059 0.000 1.112 160 V CB -0.144 31.722 31.823 0.071 0.000 0.777 160 V HN 0.446 nan 8.190 nan 0.000 0.464 161 K N 0.175 120.635 120.400 0.100 0.000 2.113 161 K HA -0.239 4.083 4.320 0.002 0.000 0.208 161 K C 1.598 178.327 176.600 0.216 0.000 1.047 161 K CA 2.208 58.575 56.287 0.134 0.000 0.928 161 K CB -0.226 32.313 32.500 0.066 0.000 0.716 161 K HN 0.478 nan 8.250 nan 0.000 0.446 162 D N -1.334 119.106 120.400 0.067 0.000 2.277 162 D HA 0.003 4.644 4.640 0.002 0.000 0.208 162 D C 1.012 177.156 176.300 -0.260 0.000 0.962 162 D CA 1.187 55.163 54.000 -0.040 0.000 0.865 162 D CB 0.390 41.166 40.800 -0.040 0.000 0.939 162 D HN 0.416 nan 8.370 nan 0.000 0.510 163 G N -0.635 108.025 108.800 -0.233 0.000 2.157 163 G HA2 -0.287 3.675 3.960 0.002 0.000 0.239 163 G HA3 -0.287 3.675 3.960 0.002 0.000 0.239 163 G C 1.117 175.891 174.900 -0.211 0.000 0.982 163 G CA 0.434 45.290 45.100 -0.406 0.000 0.650 163 G HN 0.281 nan 8.290 nan 0.000 0.527 164 V N 1.179 121.010 119.914 -0.137 0.000 2.599 164 V HA 0.143 4.264 4.120 0.002 0.000 0.245 164 V C 2.572 178.643 176.094 -0.038 0.000 1.046 164 V CA 1.474 63.702 62.300 -0.119 0.000 1.065 164 V CB -0.291 31.448 31.823 -0.139 0.000 0.703 164 V HN 0.427 nan 8.190 nan 0.000 0.464 165 L N 0.344 121.563 121.223 -0.007 0.000 1.970 165 L HA -0.176 4.165 4.340 0.002 0.000 0.212 165 L C 2.354 179.226 176.870 0.003 0.000 1.071 165 L CA 2.317 57.163 54.840 0.010 0.000 0.751 165 L CB -0.745 41.310 42.059 -0.005 0.000 0.889 165 L HN 0.266 nan 8.230 nan 0.000 0.432 166 L N -0.703 120.520 121.223 0.001 0.000 2.079 166 L HA -0.297 4.045 4.340 0.002 0.000 0.210 166 L C 2.861 179.723 176.870 -0.013 0.000 1.081 166 L CA 1.410 56.250 54.840 0.000 0.000 0.752 166 L CB -0.843 41.230 42.059 0.025 0.000 0.896 166 L HN 0.415 nan 8.230 nan 0.000 0.433 167 C N 0.128 119.411 119.300 -0.028 0.000 2.413 167 C HA -0.168 4.293 4.460 0.002 0.000 0.276 167 C C 2.829 177.802 174.990 -0.028 0.000 1.248 167 C CA 0.908 59.903 59.018 -0.039 0.000 1.742 167 C CB -0.671 27.028 27.740 -0.069 0.000 2.017 167 C HN 0.431 nan 8.230 nan 0.000 0.481 168 K N 0.173 120.562 120.400 -0.018 0.000 2.155 168 K HA -0.027 4.294 4.320 0.002 0.000 0.203 168 K C 1.981 178.584 176.600 0.005 0.000 1.052 168 K CA 0.702 56.989 56.287 0.001 0.000 0.948 168 K CB -0.261 32.256 32.500 0.028 0.000 0.728 168 K HN 0.482 nan 8.250 nan 0.000 0.448 169 L N 1.287 122.510 121.223 -0.001 0.000 2.083 169 L HA -0.172 4.170 4.340 0.002 0.000 0.209 169 L C 2.095 178.945 176.870 -0.032 0.000 1.083 169 L CA 1.235 56.068 54.840 -0.011 0.000 0.752 169 L CB -0.133 41.910 42.059 -0.026 0.000 0.899 169 L HN 0.213 nan 8.230 nan 0.000 0.433 170 I N 0.070 120.623 120.570 -0.029 0.000 2.264 170 I HA -0.330 3.841 4.170 0.002 0.000 0.248 170 I C 1.930 178.030 176.117 -0.028 0.000 1.111 170 I CA 1.112 62.393 61.300 -0.031 0.000 1.382 170 I CB -0.418 37.569 38.000 -0.021 0.000 1.060 170 I HN 0.386 nan 8.210 nan 0.000 0.418 171 N N 0.240 118.928 118.700 -0.020 0.000 2.459 171 N HA -0.063 4.679 4.740 0.002 0.000 0.181 171 N C 1.820 177.319 175.510 -0.019 0.000 1.046 171 N CA 0.835 53.876 53.050 -0.015 0.000 0.904 171 N CB 0.138 38.621 38.487 -0.007 0.000 0.964 171 N HN 0.199 nan 8.380 nan 0.000 0.444 172 V N 1.055 120.955 119.914 -0.024 0.000 2.488 172 V HA -0.074 4.047 4.120 0.002 0.000 0.246 172 V C 2.361 178.398 176.094 -0.094 0.000 1.046 172 V CA 1.582 63.859 62.300 -0.040 0.000 1.053 172 V CB -0.632 31.173 31.823 -0.031 0.000 0.679 172 V HN 0.225 nan 8.190 nan 0.000 0.458 173 A N -0.503 122.263 122.820 -0.090 0.000 1.872 173 A HA 0.053 4.374 4.320 0.002 0.000 0.214 173 A C 1.203 178.741 177.584 -0.077 0.000 1.187 173 A CA 1.298 53.272 52.037 -0.105 0.000 0.614 173 A CB -0.019 18.925 19.000 -0.094 0.000 0.826 173 A HN 0.379 nan 8.150 nan 0.000 0.442 174 V N 1.212 121.098 119.914 -0.047 0.000 2.443 174 V HA 0.259 4.380 4.120 0.002 0.000 0.272 174 V C -2.834 173.249 176.094 -0.018 0.000 1.002 174 V CA -1.634 60.650 62.300 -0.027 0.000 0.840 174 V CB 1.198 33.014 31.823 -0.011 0.000 1.042 174 V HN 0.139 nan 8.190 nan 0.000 0.446 175 P HA 0.134 nan 4.420 nan 0.000 0.264 175 P C 1.117 178.416 177.300 -0.003 0.000 1.179 175 P CA 1.681 64.776 63.100 -0.008 0.000 0.763 175 P CB 0.557 32.254 31.700 -0.005 0.000 0.806 176 G N 1.598 110.397 108.800 -0.001 0.000 2.148 176 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 176 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 176 G C 1.033 175.932 174.900 -0.001 0.000 0.981 176 G CA 0.691 45.791 45.100 0.000 0.000 0.670 176 G HN 0.492 nan 8.290 nan 0.000 0.528 177 T N 0.041 114.592 114.554 -0.004 0.000 2.809 177 T HA 0.260 4.611 4.350 0.002 0.000 0.260 177 T C 1.274 175.966 174.700 -0.013 0.000 1.039 177 T CA 1.246 63.343 62.100 -0.005 0.000 1.141 177 T CB 0.170 69.036 68.868 -0.004 0.000 0.869 177 T HN 0.435 nan 8.240 nan 0.000 0.437 178 I N 1.703 122.264 120.570 -0.015 0.000 2.404 178 I HA 0.277 4.448 4.170 0.002 0.000 0.293 178 I C -0.694 175.418 176.117 -0.009 0.000 0.992 178 I CA -0.983 60.305 61.300 -0.021 0.000 1.149 178 I CB 1.715 39.697 38.000 -0.030 0.000 1.315 178 I HN -0.025 nan 8.210 nan 0.000 0.446 179 D N 6.448 126.852 120.400 0.006 0.000 2.359 179 D HA 0.028 4.669 4.640 0.002 0.000 0.250 179 D C 1.111 177.423 176.300 0.021 0.000 1.264 179 D CA 0.150 54.170 54.000 0.033 0.000 0.911 179 D CB 0.758 41.622 40.800 0.106 0.000 1.056 179 D HN 0.480 nan 8.370 nan 0.000 0.499 180 E N 2.857 123.054 120.200 -0.005 0.000 2.284 180 E HA -0.230 4.121 4.350 0.002 0.000 0.200 180 E C 1.440 178.022 176.600 -0.030 0.000 1.008 180 E CA 0.713 57.096 56.400 -0.028 0.000 0.829 180 E CB 0.163 29.845 29.700 -0.032 0.000 0.744 180 E HN 0.532 nan 8.360 nan 0.000 0.491 181 R N 0.321 120.818 120.500 -0.006 0.000 2.189 181 R HA -0.026 4.315 4.340 0.002 0.000 0.223 181 R C 2.002 178.336 176.300 0.057 0.000 1.092 181 R CA 0.894 56.988 56.100 -0.009 0.000 0.989 181 R CB -0.069 30.189 30.300 -0.070 0.000 0.876 181 R HN 0.053 nan 8.270 nan 0.000 0.457 182 A N 0.808 123.687 122.820 0.098 0.000 2.251 182 A HA 0.154 4.475 4.320 0.002 0.000 0.209 182 A C 0.777 178.348 177.584 -0.022 0.000 1.187 182 A CA -0.005 52.079 52.037 0.078 0.000 0.823 182 A CB 0.058 19.072 19.000 0.024 0.000 0.846 182 A HN 0.072 nan 8.150 nan 0.000 0.486 183 I N 1.477 122.015 120.570 -0.053 0.000 2.342 183 I HA 0.102 4.273 4.170 0.002 0.000 0.291 183 I C -0.574 175.466 176.117 -0.128 0.000 1.010 183 I CA -0.707 60.529 61.300 -0.107 0.000 1.308 183 I CB 0.911 38.828 38.000 -0.139 0.000 1.400 183 I HN 0.108 nan 8.210 nan 0.000 0.488 184 N N 5.321 123.945 118.700 -0.126 0.000 2.434 184 N HA 0.023 4.764 4.740 0.002 0.000 0.273 184 N C 0.274 175.671 175.510 -0.188 0.000 1.210 184 N CA 0.092 53.073 53.050 -0.115 0.000 0.992 184 N CB 0.337 38.777 38.487 -0.078 0.000 1.355 184 N HN 0.597 nan 8.380 nan 0.000 0.495 185 T N -0.853 113.562 114.554 -0.232 0.000 3.379 185 T HA 0.293 4.644 4.350 0.002 0.000 0.274 185 T C 0.359 174.945 174.700 -0.190 0.000 1.555 185 T CA -0.645 61.203 62.100 -0.419 0.000 1.297 185 T CB 0.288 68.810 68.868 -0.576 0.000 1.132 185 T HN 0.123 nan 8.240 nan 0.000 0.722 186 K N 0.547 120.916 120.400 -0.052 0.000 2.211 186 K HA 0.562 4.883 4.320 0.002 0.000 0.237 186 K C 0.886 177.593 176.600 0.178 0.000 1.002 186 K CA -1.192 55.137 56.287 0.070 0.000 0.885 186 K CB 1.284 33.811 32.500 0.046 0.000 1.136 186 K HN -0.044 nan 8.250 nan 0.000 0.448 187 R N 0.215 120.825 120.500 0.183 0.000 2.070 187 R HA -0.076 4.265 4.340 0.002 0.000 0.233 187 R C 0.590 176.980 176.300 0.151 0.000 1.137 187 R CA 1.143 57.363 56.100 0.200 0.000 0.945 187 R CB -0.210 30.175 30.300 0.142 0.000 0.845 187 R HN 0.517 nan 8.270 nan 0.000 0.430 188 V N -1.193 118.783 119.914 0.104 0.000 2.581 188 V HA 0.574 4.695 4.120 0.002 0.000 0.303 188 V C -0.451 175.680 176.094 0.062 0.000 1.041 188 V CA -1.033 61.313 62.300 0.078 0.000 0.907 188 V CB 1.987 33.849 31.823 0.065 0.000 0.994 188 V HN -0.011 nan 8.190 nan 0.000 0.442 189 L N 3.527 124.779 121.223 0.049 0.000 2.381 189 L HA 0.601 4.942 4.340 0.002 0.000 0.268 189 L C -0.051 176.843 176.870 0.040 0.000 0.997 189 L CA -0.766 54.096 54.840 0.036 0.000 0.818 189 L CB 2.205 44.270 42.059 0.011 0.000 1.310 189 L HN 0.707 nan 8.230 nan 0.000 0.416 190 N N 3.204 121.941 118.700 0.062 0.000 2.381 190 N HA 0.165 4.906 4.740 0.002 0.000 0.254 190 N C -1.776 173.753 175.510 0.032 0.000 1.264 190 N CA -1.212 51.889 53.050 0.086 0.000 0.942 190 N CB 0.489 39.080 38.487 0.173 0.000 1.190 190 N HN 0.410 nan 8.380 nan 0.000 0.495 191 P HA -0.066 nan 4.420 nan 0.000 0.230 191 P C 0.436 177.497 177.300 -0.399 0.000 1.158 191 P CA 1.270 64.215 63.100 -0.259 0.000 0.769 191 P CB 0.083 31.550 31.700 -0.388 0.000 0.807 192 W N 0.679 121.980 121.300 0.003 0.000 2.630 192 W HA 0.192 4.853 4.660 0.002 0.000 0.275 192 W C 2.404 178.910 176.519 -0.023 0.000 1.192 192 W CA 0.153 57.494 57.345 -0.007 0.000 1.410 192 W CB -0.686 28.768 29.460 -0.009 0.000 1.075 192 W HN -0.084 nan 8.180 nan 0.000 0.581 193 E N 0.698 121.006 120.200 0.181 0.000 2.204 193 E HA -0.208 4.143 4.350 0.002 0.000 0.195 193 E C 2.092 178.689 176.600 -0.006 0.000 0.990 193 E CA 0.977 57.420 56.400 0.072 0.000 0.821 193 E CB -0.187 29.543 29.700 0.051 0.000 0.750 193 E HN 0.236 nan 8.360 nan 0.000 0.477 194 R N 1.017 121.507 120.500 -0.017 0.000 2.073 194 R HA -0.106 4.235 4.340 0.002 0.000 0.229 194 R C 1.983 178.241 176.300 -0.069 0.000 1.120 194 R CA 1.432 57.487 56.100 -0.075 0.000 0.967 194 R CB -0.073 30.212 30.300 -0.026 0.000 0.862 194 R HN 0.028 nan 8.270 nan 0.000 0.436 195 N N 0.546 119.245 118.700 -0.002 0.000 2.309 195 N HA -0.137 4.604 4.740 0.002 0.000 0.182 195 N C 1.190 176.712 175.510 0.020 0.000 1.018 195 N CA 1.253 54.327 53.050 0.041 0.000 0.876 195 N CB 0.198 38.671 38.487 -0.025 0.000 0.972 195 N HN 0.349 nan 8.380 nan 0.000 0.434 196 E N -0.386 119.812 120.200 -0.004 0.000 2.046 196 E HA -0.106 4.245 4.350 0.002 0.000 0.190 196 E C 1.353 177.897 176.600 -0.094 0.000 0.982 196 E CA 0.686 57.065 56.400 -0.036 0.000 0.800 196 E CB -0.086 29.601 29.700 -0.022 0.000 0.756 196 E HN 0.438 nan 8.360 nan 0.000 0.449 197 N N 0.697 119.298 118.700 -0.165 0.000 2.069 197 N HA -0.161 4.580 4.740 0.002 0.000 0.191 197 N C 1.701 177.083 175.510 -0.214 0.000 1.031 197 N CA 1.135 54.045 53.050 -0.233 0.000 0.852 197 N CB -0.462 37.814 38.487 -0.351 0.000 1.018 197 N HN 0.330 nan 8.380 nan 0.000 0.423 198 H N 0.305 119.340 119.070 -0.058 0.000 2.423 198 H HA 0.030 4.588 4.556 0.002 0.000 0.297 198 H C 1.757 177.046 175.328 -0.065 0.000 1.075 198 H CA 1.237 57.251 56.048 -0.057 0.000 1.342 198 H CB -0.421 29.307 29.762 -0.057 0.000 1.395 198 H HN 0.242 nan 8.280 nan 0.000 0.530 199 T N 1.758 116.325 114.554 0.022 0.000 2.770 199 T HA -0.099 4.253 4.350 0.002 0.000 0.263 199 T C 2.213 176.869 174.700 -0.073 0.000 1.039 199 T CA 0.863 62.934 62.100 -0.049 0.000 1.142 199 T CB -0.422 68.386 68.868 -0.101 0.000 0.868 199 T HN 0.105 nan 8.240 nan 0.000 0.435 200 L N 1.128 122.302 121.223 -0.082 0.000 2.083 200 L HA -0.021 4.320 4.340 0.002 0.000 0.209 200 L C 2.599 179.433 176.870 -0.061 0.000 1.083 200 L CA 1.376 56.163 54.840 -0.089 0.000 0.752 200 L CB -1.083 40.918 42.059 -0.097 0.000 0.899 200 L HN 0.436 nan 8.230 nan 0.000 0.433 201 C N -0.736 118.540 119.300 -0.040 0.000 2.442 201 C HA -0.132 4.329 4.460 0.002 0.000 0.279 201 C C 2.689 177.680 174.990 0.002 0.000 1.237 201 C CA 0.934 59.944 59.018 -0.013 0.000 1.722 201 C CB -1.128 26.624 27.740 0.019 0.000 2.056 201 C HN 0.576 nan 8.230 nan 0.000 0.469 202 L N 2.075 123.306 121.223 0.013 0.000 2.079 202 L HA -0.093 4.248 4.340 0.002 0.000 0.210 202 L C 2.346 179.227 176.870 0.019 0.000 1.081 202 L CA 1.795 56.647 54.840 0.019 0.000 0.752 202 L CB -1.159 40.911 42.059 0.018 0.000 0.896 202 L HN 0.475 nan 8.230 nan 0.000 0.433 203 N N -1.339 117.353 118.700 -0.013 0.000 2.354 203 N HA -0.055 4.686 4.740 0.002 0.000 0.179 203 N C 1.849 177.350 175.510 -0.015 0.000 1.021 203 N CA 0.991 54.025 53.050 -0.027 0.000 0.887 203 N CB 0.139 38.570 38.487 -0.094 0.000 0.974 203 N HN 0.268 nan 8.380 nan 0.000 0.437 204 S N 0.726 116.418 115.700 -0.014 0.000 2.414 204 S HA 0.082 4.553 4.470 0.002 0.000 0.227 204 S C 2.107 176.729 174.600 0.037 0.000 1.022 204 S CA 0.638 58.837 58.200 -0.002 0.000 0.958 204 S CB 0.001 63.189 63.200 -0.019 0.000 0.797 204 S HN 0.418 nan 8.310 nan 0.000 0.493 205 A N 2.276 125.119 122.820 0.039 0.000 1.908 205 A HA -0.170 4.151 4.320 0.002 0.000 0.218 205 A C 2.000 179.640 177.584 0.093 0.000 1.181 205 A CA 1.555 53.621 52.037 0.050 0.000 0.627 205 A CB -0.437 18.587 19.000 0.040 0.000 0.818 205 A HN 0.479 nan 8.150 nan 0.000 0.445 206 K N -0.216 120.268 120.400 0.140 0.000 2.097 206 K HA 0.011 4.332 4.320 0.002 0.000 0.205 206 K C 2.133 178.910 176.600 0.296 0.000 1.050 206 K CA 1.044 57.469 56.287 0.231 0.000 0.938 206 K CB -0.337 32.379 32.500 0.361 0.000 0.718 206 K HN 0.411 nan 8.250 nan 0.000 0.442 207 A N 1.310 124.306 122.820 0.295 0.000 2.125 207 A HA -0.089 4.232 4.320 0.002 0.000 0.219 207 A C 2.065 179.744 177.584 0.158 0.000 1.156 207 A CA 1.505 53.719 52.037 0.295 0.000 0.671 207 A CB -0.488 18.605 19.000 0.155 0.000 0.794 207 A HN 0.228 nan 8.150 nan 0.000 0.459 208 V N -5.224 114.755 119.914 0.108 0.000 3.578 208 V HA 0.598 4.719 4.120 0.002 0.000 0.290 208 V C 1.113 177.247 176.094 0.067 0.000 1.376 208 V CA 0.597 62.937 62.300 0.066 0.000 1.083 208 V CB -0.511 31.334 31.823 0.036 0.000 0.911 208 V HN 1.337 nan 8.190 nan 0.000 0.433 209 G N -0.468 108.384 108.800 0.087 0.000 2.148 209 G HA2 -0.205 3.756 3.960 0.002 0.000 0.203 209 G HA3 -0.205 3.756 3.960 0.002 0.000 0.203 209 G C 0.092 175.086 174.900 0.157 0.000 0.993 209 G CA -0.138 45.032 45.100 0.117 0.000 0.661 209 G HN 0.628 nan 8.290 nan 0.000 0.518 210 C N 0.654 120.020 119.300 0.110 0.000 2.539 210 C HA 0.716 5.178 4.460 0.002 0.000 0.392 210 C C 1.353 176.412 174.990 0.115 0.000 1.269 210 C CA 0.359 59.430 59.018 0.088 0.000 2.250 210 C CB 1.413 29.183 27.740 0.051 0.000 2.584 210 C HN 0.594 nan 8.230 nan 0.000 0.589 211 S N 1.345 117.103 115.700 0.095 0.000 2.466 211 S HA 0.315 4.786 4.470 0.002 0.000 0.313 211 S C -0.007 174.631 174.600 0.064 0.000 1.078 211 S CA -0.234 58.026 58.200 0.100 0.000 1.115 211 S CB 0.426 63.681 63.200 0.091 0.000 1.006 211 S HN 0.720 nan 8.310 nan 0.000 0.487 212 V N 6.568 126.521 119.914 0.066 0.000 3.070 212 V HA 0.207 4.329 4.120 0.002 0.000 0.345 212 V C 0.948 177.073 176.094 0.052 0.000 1.403 212 V CA 0.128 62.458 62.300 0.050 0.000 1.155 212 V CB 0.342 32.194 31.823 0.048 0.000 1.140 212 V HN 0.707 nan 8.190 nan 0.000 0.505 213 V N 2.025 121.973 119.914 0.056 0.000 2.828 213 V HA -0.135 3.986 4.120 0.002 0.000 0.260 213 V C 2.053 178.174 176.094 0.045 0.000 1.101 213 V CA 2.117 64.449 62.300 0.053 0.000 1.123 213 V CB -0.879 30.971 31.823 0.044 0.000 0.704 213 V HN 0.952 nan 8.190 nan 0.000 0.493 214 N N -0.427 118.297 118.700 0.040 0.000 2.184 214 N HA 0.144 4.885 4.740 0.002 0.000 0.206 214 N C 0.316 175.842 175.510 0.027 0.000 1.151 214 N CA -0.042 53.030 53.050 0.037 0.000 0.878 214 N CB 0.474 38.987 38.487 0.044 0.000 1.014 214 N HN 0.438 nan 8.380 nan 0.000 0.512 215 I N 1.490 122.070 120.570 0.017 0.000 2.315 215 I HA 0.367 4.539 4.170 0.002 0.000 0.291 215 I C 0.647 176.758 176.117 -0.011 0.000 1.006 215 I CA -0.861 60.433 61.300 -0.010 0.000 1.265 215 I CB 1.439 39.427 38.000 -0.019 0.000 1.387 215 I HN -0.041 nan 8.210 nan 0.000 0.475 216 G N 2.573 111.356 108.800 -0.028 0.000 2.437 216 G HA2 0.223 4.184 3.960 0.002 0.000 0.319 216 G HA3 0.223 4.184 3.960 0.002 0.000 0.319 216 G C 0.789 175.648 174.900 -0.069 0.000 1.158 216 G CA -0.306 44.776 45.100 -0.030 0.000 0.899 216 G HN 0.606 nan 8.290 nan 0.000 0.502 217 T N -0.349 114.169 114.554 -0.060 0.000 2.778 217 T HA -0.197 4.155 4.350 0.002 0.000 0.269 217 T C 2.226 176.810 174.700 -0.193 0.000 1.050 217 T CA 2.215 64.261 62.100 -0.091 0.000 1.137 217 T CB -0.112 68.736 68.868 -0.034 0.000 0.860 217 T HN 0.394 nan 8.240 nan 0.000 0.468 218 Q N 0.480 120.193 119.800 -0.143 0.000 2.311 218 Q HA 0.053 4.394 4.340 0.002 0.000 0.203 218 Q C 1.957 177.853 176.000 -0.174 0.000 0.954 218 Q CA 0.944 56.652 55.803 -0.157 0.000 0.885 218 Q CB -0.078 28.599 28.738 -0.103 0.000 0.963 218 Q HN 0.588 nan 8.270 nan 0.000 0.471 219 D N -0.715 119.590 120.400 -0.159 0.000 2.224 219 D HA -0.105 4.536 4.640 0.002 0.000 0.205 219 D C 1.259 177.443 176.300 -0.192 0.000 0.965 219 D CA 0.573 54.483 54.000 -0.150 0.000 0.852 219 D CB 0.379 41.104 40.800 -0.125 0.000 0.947 219 D HN 0.224 nan 8.370 nan 0.000 0.494 220 L N 0.728 121.774 121.223 -0.295 0.000 2.127 220 L HA 0.058 4.399 4.340 0.002 0.000 0.203 220 L C 2.570 179.187 176.870 -0.421 0.000 1.080 220 L CA 0.704 55.325 54.840 -0.365 0.000 0.768 220 L CB -1.408 40.337 42.059 -0.523 0.000 0.924 220 L HN -0.087 nan 8.230 nan 0.000 0.444 221 A N 0.121 122.605 122.820 -0.560 0.000 1.902 221 A HA -0.200 4.121 4.320 0.002 0.000 0.217 221 A C 2.189 179.707 177.584 -0.109 0.000 1.181 221 A CA 1.565 53.448 52.037 -0.257 0.000 0.623 221 A CB -0.343 18.544 19.000 -0.187 0.000 0.818 221 A HN 0.495 nan 8.150 nan 0.000 0.443 222 E N -1.734 118.392 120.200 -0.123 0.000 2.112 222 E HA 0.222 4.573 4.350 0.002 0.000 0.190 222 E C 1.004 177.570 176.600 -0.056 0.000 0.979 222 E CA 0.377 56.731 56.400 -0.076 0.000 0.814 222 E CB -0.141 29.509 29.700 -0.082 0.000 0.762 222 E HN 0.797 nan 8.360 nan 0.000 0.460 223 G N 2.160 110.919 108.800 -0.070 0.000 2.467 223 G HA2 -0.250 3.712 3.960 0.002 0.000 0.242 223 G HA3 -0.250 3.712 3.960 0.002 0.000 0.242 223 G C -0.441 174.406 174.900 -0.088 0.000 1.127 223 G CA -0.378 44.713 45.100 -0.014 0.000 0.924 223 G HN 0.032 nan 8.290 nan 0.000 0.499 224 R N 0.739 121.156 120.500 -0.138 0.000 2.343 224 R HA 0.168 4.509 4.340 0.002 0.000 0.326 224 R C -0.627 175.527 176.300 -0.243 0.000 1.055 224 R CA -0.873 55.100 56.100 -0.210 0.000 0.961 224 R CB 1.117 31.278 30.300 -0.232 0.000 0.978 224 R HN 0.256 nan 8.270 nan 0.000 0.443 225 P HA -0.250 nan 4.420 nan 0.000 0.215 225 P C 0.924 178.212 177.300 -0.020 0.000 1.163 225 P CA 1.786 64.760 63.100 -0.209 0.000 0.894 225 P CB -0.082 31.335 31.700 -0.472 0.000 0.791 226 H N -1.371 117.674 119.070 -0.041 0.000 2.543 226 H HA 0.032 4.589 4.556 0.002 0.000 0.286 226 H C 1.851 177.188 175.328 0.015 0.000 1.037 226 H CA 0.916 56.959 56.048 -0.009 0.000 1.250 226 H CB -1.189 28.555 29.762 -0.029 0.000 1.373 226 H HN 0.153 nan 8.280 nan 0.000 0.580 227 L N -0.528 120.405 121.223 -0.485 0.000 2.425 227 L HA 0.098 4.439 4.340 0.002 0.000 0.215 227 L C 2.094 178.910 176.870 -0.090 0.000 1.065 227 L CA 0.195 54.851 54.840 -0.307 0.000 0.842 227 L CB 0.194 42.005 42.059 -0.412 0.000 1.033 227 L HN 0.202 nan 8.230 nan 0.000 0.474 228 V N 0.469 120.363 119.914 -0.034 0.000 2.323 228 V HA -0.229 3.892 4.120 0.002 0.000 0.244 228 V C 2.338 178.512 176.094 0.132 0.000 1.041 228 V CA 1.500 63.844 62.300 0.073 0.000 1.025 228 V CB -0.264 31.669 31.823 0.184 0.000 0.656 228 V HN 0.305 nan 8.190 nan 0.000 0.451 229 L N 0.497 121.829 121.223 0.182 0.000 2.093 229 L HA -0.040 4.302 4.340 0.002 0.000 0.208 229 L C 2.633 179.669 176.870 0.277 0.000 1.085 229 L CA 1.629 56.626 54.840 0.261 0.000 0.755 229 L CB -1.108 41.029 42.059 0.130 0.000 0.904 229 L HN 0.474 nan 8.230 nan 0.000 0.435 230 G N 0.078 108.966 108.800 0.147 0.000 2.432 230 G HA2 -0.246 3.715 3.960 0.002 0.000 0.219 230 G HA3 -0.246 3.715 3.960 0.002 0.000 0.219 230 G C 1.564 176.513 174.900 0.082 0.000 1.135 230 G CA 0.563 45.733 45.100 0.116 0.000 0.767 230 G HN 0.201 nan 8.290 nan 0.000 0.550 231 L N 0.630 121.887 121.223 0.057 0.000 2.068 231 L HA 0.248 4.590 4.340 0.002 0.000 0.204 231 L C 2.628 179.489 176.870 -0.014 0.000 1.076 231 L CA 1.144 55.995 54.840 0.019 0.000 0.753 231 L CB -0.412 41.653 42.059 0.011 0.000 0.910 231 L HN 0.218 nan 8.230 nan 0.000 0.439 232 I N -1.048 119.520 120.570 -0.004 0.000 2.286 232 I HA -0.290 3.882 4.170 0.002 0.000 0.248 232 I C 2.640 178.566 176.117 -0.319 0.000 1.115 232 I CA 1.404 62.620 61.300 -0.141 0.000 1.392 232 I CB -0.495 37.446 38.000 -0.099 0.000 1.065 232 I HN 0.355 nan 8.210 nan 0.000 0.418 233 S N 0.472 116.099 115.700 -0.122 0.000 2.370 233 S HA -0.254 4.217 4.470 0.002 0.000 0.226 233 S C 1.999 176.512 174.600 -0.145 0.000 1.033 233 S CA 1.634 59.758 58.200 -0.127 0.000 1.011 233 S CB -0.125 63.236 63.200 0.269 0.000 0.852 233 S HN 0.484 nan 8.310 nan 0.000 0.457 234 Q N 0.110 119.858 119.800 -0.087 0.000 2.123 234 Q HA 0.049 4.390 4.340 0.002 0.000 0.199 234 Q C 2.286 178.217 176.000 -0.115 0.000 0.966 234 Q CA 1.244 56.997 55.803 -0.083 0.000 0.845 234 Q CB -0.234 28.476 28.738 -0.047 0.000 0.907 234 Q HN 0.508 nan 8.270 nan 0.000 0.439 235 L N 0.308 121.443 121.223 -0.147 0.000 2.056 235 L HA -0.174 4.167 4.340 0.002 0.000 0.207 235 L C 2.221 178.955 176.870 -0.227 0.000 1.078 235 L CA 0.572 55.316 54.840 -0.160 0.000 0.749 235 L CB -0.389 41.576 42.059 -0.158 0.000 0.901 235 L HN 0.278 nan 8.230 nan 0.000 0.433 236 I N 0.246 120.601 120.570 -0.358 0.000 2.226 236 I HA -0.284 3.887 4.170 0.002 0.000 0.245 236 I C 2.565 178.544 176.117 -0.230 0.000 1.100 236 I CA 1.452 62.488 61.300 -0.439 0.000 1.374 236 I CB -1.001 36.608 38.000 -0.653 0.000 1.057 236 I HN 0.228 nan 8.210 nan 0.000 0.413 237 K N 1.452 121.744 120.400 -0.180 0.000 2.032 237 K HA -0.146 4.175 4.320 0.002 0.000 0.209 237 K C 1.968 178.524 176.600 -0.074 0.000 1.048 237 K CA 1.397 57.622 56.287 -0.103 0.000 0.927 237 K CB -0.226 32.219 32.500 -0.090 0.000 0.712 237 K HN 0.105 nan 8.250 nan 0.000 0.441 238 I N 1.212 121.735 120.570 -0.079 0.000 2.226 238 I HA -0.248 3.923 4.170 0.002 0.000 0.245 238 I C 2.504 178.590 176.117 -0.053 0.000 1.100 238 I CA 1.535 62.806 61.300 -0.048 0.000 1.374 238 I CB -1.261 36.714 38.000 -0.042 0.000 1.057 238 I HN 0.493 nan 8.210 nan 0.000 0.413 239 Q N 0.627 120.369 119.800 -0.097 0.000 2.050 239 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 239 Q C 2.234 178.168 176.000 -0.110 0.000 0.980 239 Q CA 1.685 57.410 55.803 -0.131 0.000 0.840 239 Q CB 0.055 28.683 28.738 -0.183 0.000 0.898 239 Q HN 0.287 nan 8.270 nan 0.000 0.424 240 L N 0.092 121.301 121.223 -0.022 0.000 2.131 240 L HA -0.028 4.313 4.340 0.002 0.000 0.206 240 L C 1.904 178.910 176.870 0.227 0.000 1.087 240 L CA 1.288 56.212 54.840 0.140 0.000 0.767 240 L CB -0.238 41.883 42.059 0.103 0.000 0.917 240 L HN 0.284 nan 8.230 nan 0.000 0.441 241 L N -1.481 119.789 121.223 0.079 0.000 2.607 241 L HA 0.293 4.635 4.340 0.002 0.000 0.228 241 L C 1.090 177.987 176.870 0.046 0.000 1.123 241 L CA -0.338 54.525 54.840 0.038 0.000 0.890 241 L CB -0.282 41.766 42.059 -0.018 0.000 1.103 241 L HN 0.097 nan 8.230 nan 0.000 0.468 242 A N -0.324 122.543 122.820 0.078 0.000 2.250 242 A HA 0.299 4.620 4.320 0.002 0.000 0.283 242 A C 0.601 178.263 177.584 0.129 0.000 1.206 242 A CA 0.100 52.180 52.037 0.070 0.000 0.840 242 A CB 0.158 19.185 19.000 0.044 0.000 1.220 242 A HN 0.407 nan 8.150 nan 0.000 0.505 243 D N -3.140 117.324 120.400 0.107 0.000 3.059 243 D HA -0.151 4.490 4.640 0.002 0.000 0.213 243 D C 0.228 176.598 176.300 0.118 0.000 1.144 243 D CA 1.213 55.298 54.000 0.142 0.000 0.975 243 D CB -1.148 39.794 40.800 0.237 0.000 1.125 243 D HN 0.231 nan 8.370 nan 0.000 0.412 244 L N -0.614 120.628 121.223 0.031 0.000 2.607 244 L HA 0.286 4.627 4.340 0.002 0.000 0.228 244 L C 0.925 177.776 176.870 -0.032 0.000 1.123 244 L CA 0.723 55.519 54.840 -0.074 0.000 0.890 244 L CB 0.131 42.097 42.059 -0.154 0.000 1.103 244 L HN 0.047 nan 8.230 nan 0.000 0.468 245 N N -1.770 116.937 118.700 0.011 0.000 2.118 245 N HA 0.251 4.992 4.740 0.002 0.000 0.226 245 N C 0.638 176.168 175.510 0.033 0.000 1.305 245 N CA 0.103 53.165 53.050 0.019 0.000 0.890 245 N CB 0.679 39.181 38.487 0.024 0.000 1.118 245 N HN 0.073 nan 8.380 nan 0.000 0.511 246 L N 0.117 121.367 121.223 0.045 0.000 3.135 246 L HA 0.299 4.641 4.340 0.002 0.000 0.279 246 L C 0.880 177.786 176.870 0.060 0.000 1.200 246 L CA -0.165 54.705 54.840 0.050 0.000 1.016 246 L CB 0.251 42.341 42.059 0.051 0.000 1.391 246 L HN 0.114 nan 8.230 nan 0.000 0.588 247 K N 1.722 122.165 120.400 0.071 0.000 2.774 247 K HA 0.278 4.599 4.320 0.002 0.000 0.297 247 K C -0.053 176.586 176.600 0.066 0.000 1.044 247 K CA -0.566 55.775 56.287 0.091 0.000 1.011 247 K CB 0.292 32.879 32.500 0.146 0.000 1.214 247 K HN -0.020 nan 8.250 nan 0.000 0.477 267 R N -0.164 120.350 120.500 0.024 0.000 2.466 267 R HA 0.411 4.753 4.340 0.002 0.000 0.279 267 R C -0.494 175.822 176.300 0.027 0.000 0.976 267 R CA -0.389 55.729 56.100 0.029 0.000 1.081 267 R CB -0.085 30.233 30.300 0.029 0.000 1.215 267 R HN 0.272 nan 8.270 nan 0.000 0.546 268 L N 2.186 123.422 121.223 0.023 0.000 2.312 268 L HA 0.451 4.792 4.340 0.002 0.000 0.281 268 L C -2.044 174.840 176.870 0.023 0.000 1.070 268 L CA -2.461 52.392 54.840 0.023 0.000 0.805 268 L CB 1.251 43.321 42.059 0.020 0.000 1.174 268 L HN -0.054 nan 8.230 nan 0.000 0.434 269 P HA 0.105 nan 4.420 nan 0.000 0.270 269 P C -2.092 175.217 177.300 0.015 0.000 1.223 269 P CA -1.005 62.109 63.100 0.025 0.000 0.785 269 P CB 0.164 31.882 31.700 0.030 0.000 0.923 270 P HA -0.218 nan 4.420 nan 0.000 0.216 270 P C 1.147 178.434 177.300 -0.020 0.000 1.154 270 P CA 1.671 64.755 63.100 -0.027 0.000 0.865 270 P CB -0.084 31.597 31.700 -0.030 0.000 0.789 271 E N -0.450 119.752 120.200 0.004 0.000 2.085 271 E HA -0.203 4.148 4.350 0.002 0.000 0.194 271 E C 1.792 178.508 176.600 0.193 0.000 0.994 271 E CA 1.018 57.454 56.400 0.061 0.000 0.801 271 E CB -0.287 29.436 29.700 0.039 0.000 0.743 271 E HN 0.216 nan 8.360 nan 0.000 0.453 272 K N 0.412 120.886 120.400 0.122 0.000 2.217 272 K HA -0.025 4.296 4.320 0.002 0.000 0.202 272 K C 2.130 178.775 176.600 0.075 0.000 1.051 272 K CA 0.491 56.842 56.287 0.107 0.000 0.952 272 K CB -0.299 32.242 32.500 0.067 0.000 0.736 272 K HN 0.069 nan 8.250 nan 0.000 0.453 273 V N 1.445 121.382 119.914 0.038 0.000 2.427 273 V HA -0.174 3.947 4.120 0.002 0.000 0.248 273 V C 2.250 178.349 176.094 0.009 0.000 1.051 273 V CA 1.021 63.321 62.300 0.000 0.000 1.048 273 V CB -0.444 31.346 31.823 -0.055 0.000 0.666 273 V HN 0.103 nan 8.190 nan 0.000 0.456 274 L N -0.456 120.778 121.223 0.018 0.000 2.093 274 L HA -0.066 4.275 4.340 0.002 0.000 0.208 274 L C 2.129 179.155 176.870 0.260 0.000 1.085 274 L CA 1.732 56.613 54.840 0.069 0.000 0.755 274 L CB -0.452 41.658 42.059 0.086 0.000 0.904 274 L HN 0.195 nan 8.230 nan 0.000 0.435 275 L N -0.629 120.714 121.223 0.200 0.000 2.093 275 L HA -0.225 4.117 4.340 0.002 0.000 0.208 275 L C 2.563 179.478 176.870 0.075 0.000 1.085 275 L CA 1.589 56.476 54.840 0.079 0.000 0.755 275 L CB -0.506 41.548 42.059 -0.008 0.000 0.904 275 L HN 0.310 nan 8.230 nan 0.000 0.435 276 K N -0.239 120.216 120.400 0.093 0.000 2.057 276 K HA -0.258 4.063 4.320 0.002 0.000 0.206 276 K C 2.094 178.772 176.600 0.129 0.000 1.050 276 K CA 1.504 57.836 56.287 0.076 0.000 0.935 276 K CB -0.417 32.110 32.500 0.045 0.000 0.715 276 K HN 0.266 nan 8.250 nan 0.000 0.439 277 W N 1.413 122.714 121.300 0.002 0.000 2.335 277 W HA -0.239 4.423 4.660 0.002 0.000 0.311 277 W C 2.033 178.674 176.519 0.203 0.000 1.213 277 W CA 2.246 59.637 57.345 0.077 0.000 1.274 277 W CB -0.321 29.158 29.460 0.032 0.000 1.148 277 W HN 0.155 nan 8.180 nan 0.000 0.498 278 M N 0.877 120.499 119.600 0.038 0.000 2.059 278 M HA -0.261 4.220 4.480 0.002 0.000 0.259 278 M C 1.798 177.983 176.300 -0.190 0.000 1.072 278 M CA 2.724 57.882 55.300 -0.236 0.000 1.117 278 M CB -0.805 31.794 32.600 -0.001 0.000 1.320 278 M HN 0.120 nan 8.290 nan 0.000 0.408 279 N N -0.575 118.081 118.700 -0.073 0.000 2.205 279 N HA -0.205 4.536 4.740 0.002 0.000 0.186 279 N C 1.579 177.064 175.510 -0.040 0.000 1.015 279 N CA 1.389 54.412 53.050 -0.045 0.000 0.862 279 N CB -0.329 38.151 38.487 -0.011 0.000 0.986 279 N HN 0.331 nan 8.380 nan 0.000 0.429 280 F N 2.036 121.849 119.950 -0.228 0.000 2.065 280 F HA -0.255 4.273 4.527 0.002 0.000 0.298 280 F C 2.334 177.937 175.800 -0.328 0.000 1.112 280 F CA 1.714 59.538 58.000 -0.294 0.000 1.212 280 F CB -0.527 38.227 39.000 -0.409 0.000 0.975 280 F HN 0.191 nan 8.300 nan 0.000 0.476 281 H N 0.223 119.036 119.070 -0.429 0.000 2.428 281 H HA -0.024 4.534 4.556 0.002 0.000 0.296 281 H C 2.499 177.644 175.328 -0.305 0.000 1.062 281 H CA 1.667 57.420 56.048 -0.491 0.000 1.350 281 H CB -0.608 28.875 29.762 -0.465 0.000 1.403 281 H HN 0.340 nan 8.280 nan 0.000 0.533 282 L N 0.680 121.831 121.223 -0.120 0.000 2.083 282 L HA -0.182 4.159 4.340 0.002 0.000 0.209 282 L C 2.479 179.354 176.870 0.008 0.000 1.083 282 L CA 1.141 55.955 54.840 -0.043 0.000 0.752 282 L CB -0.263 41.765 42.059 -0.051 0.000 0.899 282 L HN 0.182 nan 8.230 nan 0.000 0.433 283 K N 0.560 120.920 120.400 -0.066 0.000 2.009 283 K HA -0.197 4.124 4.320 0.002 0.000 0.210 283 K C 2.043 178.606 176.600 -0.062 0.000 1.049 283 K CA 1.529 57.781 56.287 -0.059 0.000 0.929 283 K CB -0.171 32.276 32.500 -0.088 0.000 0.714 283 K HN 0.268 nan 8.250 nan 0.000 0.440 284 K N 0.035 120.350 120.400 -0.142 0.000 2.362 284 K HA -0.053 4.268 4.320 0.002 0.000 0.200 284 K C 1.843 178.425 176.600 -0.029 0.000 1.046 284 K CA 1.014 57.233 56.287 -0.114 0.000 0.952 284 K CB 0.006 32.382 32.500 -0.208 0.000 0.753 284 K HN 0.250 nan 8.250 nan 0.000 0.466 285 G N 0.464 109.277 108.800 0.020 0.000 3.181 285 G HA2 0.133 4.094 3.960 0.002 0.000 0.219 285 G HA3 0.133 4.094 3.960 0.002 0.000 0.219 285 G C 0.846 175.898 174.900 0.253 0.000 1.182 285 G CA 0.207 45.383 45.100 0.126 0.000 0.791 285 G HN 0.336 nan 8.290 nan 0.000 0.537 286 G N -0.908 107.986 108.800 0.158 0.000 2.203 286 G HA2 -0.355 3.607 3.960 0.002 0.000 0.263 286 G HA3 -0.355 3.607 3.960 0.002 0.000 0.263 286 G C 0.193 175.217 174.900 0.208 0.000 1.012 286 G CA 0.381 45.579 45.100 0.164 0.000 0.749 286 G HN 0.570 nan 8.290 nan 0.000 0.512 287 Y N 0.918 121.208 120.300 -0.017 0.000 2.402 287 Y HA 0.500 5.051 4.550 0.002 0.000 0.333 287 Y C 1.516 177.286 175.900 -0.217 0.000 1.076 287 Y CA -0.376 57.532 58.100 -0.320 0.000 1.299 287 Y CB 0.848 39.027 38.460 -0.469 0.000 1.197 287 Y HN 0.051 nan 8.280 nan 0.000 0.517 288 K N 3.535 123.564 120.400 -0.618 0.000 1.980 288 K HA -0.028 4.293 4.320 0.002 0.000 0.208 288 K C 0.357 176.651 176.600 -0.510 0.000 1.043 288 K CA 1.244 57.260 56.287 -0.452 0.000 0.938 288 K CB -0.202 32.083 32.500 -0.359 0.000 0.724 288 K HN 0.565 nan 8.250 nan 0.000 0.438 289 K N 0.698 120.623 120.400 -0.791 0.000 2.344 289 K HA 0.038 4.360 4.320 0.002 0.000 0.260 289 K C -0.230 176.198 176.600 -0.287 0.000 0.988 289 K CA 0.570 56.552 56.287 -0.509 0.000 0.909 289 K CB 0.306 32.506 32.500 -0.499 0.000 0.968 289 K HN 0.045 nan 8.250 nan 0.000 0.505 290 T N 0.763 115.234 114.554 -0.139 0.000 2.856 290 T HA 0.303 4.654 4.350 0.002 0.000 0.283 290 T C -0.583 174.086 174.700 -0.052 0.000 1.008 290 T CA -0.815 61.246 62.100 -0.064 0.000 0.997 290 T CB 1.536 70.364 68.868 -0.067 0.000 0.992 290 T HN 0.164 nan 8.240 nan 0.000 0.454 291 V N 3.168 123.048 119.914 -0.056 0.000 2.439 291 V HA 0.433 4.554 4.120 0.002 0.000 0.282 291 V C 0.899 176.901 176.094 -0.153 0.000 1.039 291 V CA -0.265 61.960 62.300 -0.125 0.000 0.913 291 V CB 1.293 33.004 31.823 -0.186 0.000 0.983 291 V HN 1.141 nan 8.190 nan 0.000 0.460 292 S N 2.042 117.642 115.700 -0.167 0.000 2.787 292 S HA 0.245 4.716 4.470 0.002 0.000 0.255 292 S C 0.109 174.613 174.600 -0.159 0.000 1.051 292 S CA -0.166 57.952 58.200 -0.136 0.000 1.124 292 S CB -0.050 63.106 63.200 -0.073 0.000 1.104 292 S HN 0.895 nan 8.310 nan 0.000 0.623 293 N N -0.391 118.161 118.700 -0.246 0.000 2.825 293 N HA 0.561 5.302 4.740 0.002 0.000 0.253 293 N C -1.115 174.185 175.510 -0.351 0.000 1.426 293 N CA -1.032 51.911 53.050 -0.178 0.000 0.851 293 N CB 0.031 38.505 38.487 -0.020 0.000 1.470 293 N HN -0.057 nan 8.380 nan 0.000 0.517 294 F N -0.451 119.513 119.950 0.023 0.000 2.708 294 F HA 0.388 4.916 4.527 0.002 0.000 0.300 294 F C 1.281 177.110 175.800 0.049 0.000 1.118 294 F CA -0.186 57.836 58.000 0.036 0.000 1.307 294 F CB 0.035 39.076 39.000 0.067 0.000 0.986 294 F HN 0.691 nan 8.300 nan 0.000 0.522 295 S N -0.554 115.233 115.700 0.145 0.000 3.393 295 S HA 0.357 4.829 4.470 0.002 0.000 0.209 295 S C 1.980 176.618 174.600 0.063 0.000 0.897 295 S CA 0.494 58.764 58.200 0.115 0.000 0.825 295 S CB -0.589 62.674 63.200 0.104 0.000 0.898 295 S HN 0.033 nan 8.310 nan 0.000 0.615 296 A N 1.755 124.596 122.820 0.035 0.000 1.968 296 A HA 0.111 4.432 4.320 0.002 0.000 0.217 296 A C 1.410 178.989 177.584 -0.008 0.000 1.169 296 A CA 1.527 53.575 52.037 0.017 0.000 0.638 296 A CB -0.892 18.115 19.000 0.011 0.000 0.812 296 A HN 0.503 nan 8.150 nan 0.000 0.446 297 D N -0.669 119.708 120.400 -0.039 0.000 2.363 297 D HA 0.102 4.743 4.640 0.002 0.000 0.226 297 D C 1.137 177.372 176.300 -0.107 0.000 1.020 297 D CA 0.643 54.599 54.000 -0.073 0.000 0.892 297 D CB 0.170 40.899 40.800 -0.119 0.000 0.900 297 D HN 0.472 nan 8.370 nan 0.000 0.531 298 L N -0.881 120.290 121.223 -0.088 0.000 3.128 298 L HA 0.185 4.526 4.340 0.002 0.000 0.277 298 L C 1.782 178.652 176.870 -0.000 0.000 1.171 298 L CA -0.168 54.581 54.840 -0.152 0.000 1.008 298 L CB 0.419 42.344 42.059 -0.223 0.000 1.442 298 L HN -0.195 nan 8.230 nan 0.000 0.584 299 K N 1.321 121.747 120.400 0.044 0.000 2.144 299 K HA -0.242 4.079 4.320 0.002 0.000 0.209 299 K C 1.143 177.799 176.600 0.094 0.000 1.047 299 K CA 2.152 58.488 56.287 0.081 0.000 0.927 299 K CB -0.229 32.307 32.500 0.059 0.000 0.716 299 K HN 0.435 nan 8.250 nan 0.000 0.454 300 D N -0.751 119.695 120.400 0.077 0.000 2.340 300 D HA 0.109 4.751 4.640 0.002 0.000 0.220 300 D C 0.738 177.116 176.300 0.131 0.000 1.039 300 D CA 0.680 54.736 54.000 0.093 0.000 0.866 300 D CB 0.250 41.096 40.800 0.077 0.000 0.913 300 D HN 0.153 nan 8.370 nan 0.000 0.523 301 A N -0.402 122.518 122.820 0.167 0.000 3.420 301 A HA -0.365 3.956 4.320 0.002 0.000 0.269 301 A C 1.776 179.486 177.584 0.209 0.000 1.122 301 A CA 1.638 53.841 52.037 0.277 0.000 1.023 301 A CB -1.831 17.333 19.000 0.272 0.000 1.099 301 A HN 0.342 nan 8.150 nan 0.000 0.860 302 Q N -1.259 118.624 119.800 0.139 0.000 2.020 302 Q HA -0.129 4.213 4.340 0.002 0.000 0.202 302 Q C 2.589 178.601 176.000 0.019 0.000 0.982 302 Q CA 2.178 58.086 55.803 0.175 0.000 0.838 302 Q CB -0.614 28.244 28.738 0.200 0.000 0.899 302 Q HN 1.321 nan 8.270 nan 0.000 0.423 303 A N -0.015 122.649 122.820 -0.260 0.000 1.972 303 A HA -0.185 4.137 4.320 0.002 0.000 0.219 303 A C 1.850 179.268 177.584 -0.278 0.000 1.169 303 A CA 1.151 52.805 52.037 -0.638 0.000 0.635 303 A CB -0.667 17.994 19.000 -0.565 0.000 0.810 303 A HN 0.296 nan 8.150 nan 0.000 0.446 304 Y N -0.154 120.104 120.300 -0.069 0.000 2.163 304 Y HA -0.058 4.493 4.550 0.002 0.000 0.288 304 Y C 2.951 178.840 175.900 -0.018 0.000 1.136 304 Y CA 0.478 58.568 58.100 -0.018 0.000 1.147 304 Y CB -0.972 37.550 38.460 0.104 0.000 0.987 304 Y HN 0.318 nan 8.280 nan 0.000 0.509 305 A N -0.421 122.533 122.820 0.224 0.000 1.908 305 A HA -0.186 4.135 4.320 0.002 0.000 0.218 305 A C 2.074 179.696 177.584 0.063 0.000 1.181 305 A CA 1.638 53.759 52.037 0.139 0.000 0.627 305 A CB -1.259 17.840 19.000 0.166 0.000 0.818 305 A HN 0.358 nan 8.150 nan 0.000 0.445 306 F N -0.730 119.145 119.950 -0.124 0.000 2.075 306 F HA -0.121 4.407 4.527 0.002 0.000 0.297 306 F C 2.103 177.801 175.800 -0.171 0.000 1.113 306 F CA 1.505 59.413 58.000 -0.154 0.000 1.218 306 F CB -0.807 38.022 39.000 -0.285 0.000 0.984 306 F HN 0.249 nan 8.300 nan 0.000 0.472 307 L N 0.306 121.524 121.223 -0.010 0.000 1.971 307 L HA -0.244 4.097 4.340 0.002 0.000 0.215 307 L C 2.161 178.944 176.870 -0.145 0.000 1.072 307 L CA 1.861 56.633 54.840 -0.112 0.000 0.758 307 L CB -1.051 40.935 42.059 -0.121 0.000 0.889 307 L HN 0.146 nan 8.230 nan 0.000 0.433 308 L N -0.367 120.753 121.223 -0.172 0.000 2.079 308 L HA -0.244 4.098 4.340 0.002 0.000 0.210 308 L C 2.308 178.995 176.870 -0.305 0.000 1.081 308 L CA 1.319 55.939 54.840 -0.366 0.000 0.752 308 L CB -0.827 40.819 42.059 -0.689 0.000 0.896 308 L HN 0.419 nan 8.230 nan 0.000 0.433 309 N N -0.492 118.120 118.700 -0.146 0.000 2.309 309 N HA -0.112 4.629 4.740 0.002 0.000 0.182 309 N C 1.810 177.298 175.510 -0.037 0.000 1.018 309 N CA 0.966 54.013 53.050 -0.006 0.000 0.876 309 N CB -0.079 38.374 38.487 -0.056 0.000 0.972 309 N HN 0.138 nan 8.380 nan 0.000 0.434 310 V N 1.098 120.964 119.914 -0.080 0.000 2.346 310 V HA -0.082 4.040 4.120 0.002 0.000 0.244 310 V C 2.250 178.278 176.094 -0.110 0.000 1.037 310 V CA 1.069 63.316 62.300 -0.088 0.000 1.029 310 V CB -0.277 31.481 31.823 -0.108 0.000 0.663 310 V HN 0.188 nan 8.190 nan 0.000 0.454 311 L N -0.153 120.982 121.223 -0.146 0.000 2.131 311 L HA 0.198 4.539 4.340 0.002 0.000 0.206 311 L C 1.361 178.213 176.870 -0.030 0.000 1.087 311 L CA 1.150 55.919 54.840 -0.119 0.000 0.767 311 L CB -0.264 41.724 42.059 -0.118 0.000 0.917 311 L HN 0.316 nan 8.230 nan 0.000 0.441 312 A N -0.400 122.431 122.820 0.018 0.000 3.258 312 A HA 0.375 4.696 4.320 0.002 0.000 0.318 312 A C -1.851 175.832 177.584 0.166 0.000 0.990 312 A CA -0.845 51.255 52.037 0.104 0.000 0.885 312 A CB -0.020 19.141 19.000 0.268 0.000 1.090 312 A HN -0.058 nan 8.150 nan 0.000 0.479 313 P HA -0.191 nan 4.420 nan 0.000 0.220 313 P C 0.976 178.255 177.300 -0.034 0.000 1.148 313 P CA 1.229 64.346 63.100 0.029 0.000 0.803 313 P CB 0.243 31.936 31.700 -0.013 0.000 0.782 314 E N 0.258 120.379 120.200 -0.132 0.000 2.516 314 E HA -0.182 4.169 4.350 0.002 0.000 0.199 314 E C 0.392 176.860 176.600 -0.220 0.000 1.069 314 E CA 0.908 57.183 56.400 -0.208 0.000 0.876 314 E CB -1.184 28.339 29.700 -0.296 0.000 0.843 314 E HN 0.515 nan 8.360 nan 0.000 0.530 315 H N -0.509 118.506 119.070 -0.093 0.000 2.581 315 H HA 0.231 4.788 4.556 0.002 0.000 0.275 315 H C -0.027 174.925 175.328 -0.626 0.000 1.126 315 H CA -0.714 55.166 56.048 -0.279 0.000 1.097 315 H CB 0.419 30.052 29.762 -0.216 0.000 1.626 315 H HN 0.128 nan 8.280 nan 0.000 0.565 316 C N 1.605 120.764 119.300 -0.235 0.000 2.662 316 C HA 0.095 4.556 4.460 0.002 0.000 0.420 316 C C 0.267 175.177 174.990 -0.133 0.000 1.314 316 C CA 0.144 59.062 59.018 -0.166 0.000 1.963 316 C CB -0.057 27.677 27.740 -0.011 0.000 2.686 316 C HN 0.505 nan 8.230 nan 0.000 0.609 317 D N 5.255 125.606 120.400 -0.082 0.000 2.469 317 D HA 0.354 4.995 4.640 0.002 0.000 0.251 317 D C -1.748 174.545 176.300 -0.012 0.000 1.173 317 D CA -1.632 52.341 54.000 -0.045 0.000 0.882 317 D CB 1.665 42.442 40.800 -0.038 0.000 1.129 317 D HN 0.327 nan 8.370 nan 0.000 0.549 318 P HA -0.060 nan 4.420 nan 0.000 0.226 318 P C 0.968 178.267 177.300 -0.000 0.000 1.146 318 P CA 0.700 63.794 63.100 -0.011 0.000 0.773 318 P CB 0.324 32.016 31.700 -0.014 0.000 0.772 319 A N -0.273 122.550 122.820 0.004 0.000 2.019 319 A HA -0.176 4.145 4.320 0.002 0.000 0.219 319 A C 2.234 179.832 177.584 0.023 0.000 1.164 319 A CA 2.109 54.153 52.037 0.011 0.000 0.644 319 A CB -1.811 17.195 19.000 0.010 0.000 0.805 319 A HN 0.352 nan 8.150 nan 0.000 0.449 320 T N -1.962 112.611 114.554 0.031 0.000 2.881 320 T HA -0.147 4.204 4.350 0.002 0.000 0.270 320 T C 1.661 176.387 174.700 0.044 0.000 1.068 320 T CA 1.487 63.616 62.100 0.048 0.000 1.131 320 T CB -0.430 68.478 68.868 0.065 0.000 0.871 320 T HN 0.222 nan 8.240 nan 0.000 0.479 321 L N 1.484 122.722 121.223 0.025 0.000 2.201 321 L HA 0.104 4.446 4.340 0.002 0.000 0.212 321 L C 1.321 178.210 176.870 0.030 0.000 1.105 321 L CA 1.641 56.495 54.840 0.024 0.000 0.775 321 L CB -0.455 41.607 42.059 0.005 0.000 0.913 321 L HN 0.183 nan 8.230 nan 0.000 0.440 322 D N 0.036 120.452 120.400 0.027 0.000 2.339 322 D HA 0.181 4.822 4.640 0.002 0.000 0.217 322 D C 0.672 176.991 176.300 0.031 0.000 1.050 322 D CA 0.462 54.478 54.000 0.026 0.000 0.856 322 D CB 0.209 41.020 40.800 0.018 0.000 0.922 322 D HN 0.337 nan 8.370 nan 0.000 0.518 323 A N 1.162 124.006 122.820 0.040 0.000 2.395 323 A HA 0.107 4.429 4.320 0.002 0.000 0.286 323 A C 1.224 178.837 177.584 0.048 0.000 1.193 323 A CA -0.168 51.896 52.037 0.046 0.000 0.852 323 A CB 0.421 19.455 19.000 0.057 0.000 1.118 323 A HN -0.032 nan 8.150 nan 0.000 0.524 324 K N 1.751 122.175 120.400 0.041 0.000 2.067 324 K HA -0.016 4.305 4.320 0.002 0.000 0.203 324 K C 0.179 176.805 176.600 0.043 0.000 1.048 324 K CA 0.867 57.178 56.287 0.039 0.000 0.954 324 K CB 0.002 32.520 32.500 0.031 0.000 0.737 324 K HN 0.794 nan 8.250 nan 0.000 0.444 325 D N 0.755 121.179 120.400 0.041 0.000 2.302 325 D HA 0.042 4.683 4.640 0.002 0.000 0.248 325 D C -1.626 174.706 176.300 0.054 0.000 1.094 325 D CA -2.219 51.807 54.000 0.043 0.000 0.897 325 D CB 1.314 42.136 40.800 0.036 0.000 1.200 325 D HN -0.136 nan 8.370 nan 0.000 0.429 326 P HA -0.131 nan 4.420 nan 0.000 0.223 326 P C 1.461 178.805 177.300 0.074 0.000 1.151 326 P CA 0.432 63.576 63.100 0.073 0.000 0.787 326 P CB 0.310 32.053 31.700 0.070 0.000 0.788 327 L N 0.798 122.056 121.223 0.058 0.000 2.072 327 L HA -0.054 4.288 4.340 0.002 0.000 0.205 327 L C 2.571 179.469 176.870 0.048 0.000 1.079 327 L CA 1.846 56.716 54.840 0.051 0.000 0.752 327 L CB -1.258 40.825 42.059 0.039 0.000 0.906 327 L HN -0.121 nan 8.230 nan 0.000 0.436 328 E N -0.543 119.685 120.200 0.046 0.000 2.110 328 E HA -0.295 4.056 4.350 0.002 0.000 0.193 328 E C 2.398 179.031 176.600 0.054 0.000 0.988 328 E CA 1.063 57.489 56.400 0.042 0.000 0.804 328 E CB -0.116 29.607 29.700 0.039 0.000 0.745 328 E HN 0.460 nan 8.360 nan 0.000 0.458 329 R N -0.129 120.413 120.500 0.070 0.000 2.092 329 R HA -0.092 4.250 4.340 0.002 0.000 0.231 329 R C 2.189 178.550 176.300 0.102 0.000 1.119 329 R CA 1.149 57.304 56.100 0.091 0.000 0.970 329 R CB -0.183 30.183 30.300 0.110 0.000 0.864 329 R HN 0.194 nan 8.270 nan 0.000 0.440 330 A N 0.657 123.534 122.820 0.095 0.000 1.898 330 A HA -0.188 4.133 4.320 0.002 0.000 0.216 330 A C 1.960 179.565 177.584 0.034 0.000 1.181 330 A CA 1.615 53.703 52.037 0.085 0.000 0.620 330 A CB -0.502 18.544 19.000 0.077 0.000 0.819 330 A HN 0.414 nan 8.150 nan 0.000 0.442 331 E N 0.321 120.537 120.200 0.027 0.000 2.058 331 E HA -0.162 4.190 4.350 0.002 0.000 0.194 331 E C 1.824 178.436 176.600 0.019 0.000 0.997 331 E CA 1.473 57.877 56.400 0.008 0.000 0.801 331 E CB -0.444 29.263 29.700 0.012 0.000 0.746 331 E HN 0.584 nan 8.360 nan 0.000 0.450 332 L N -0.620 120.629 121.223 0.043 0.000 2.083 332 L HA -0.154 4.187 4.340 0.002 0.000 0.209 332 L C 2.442 179.371 176.870 0.098 0.000 1.083 332 L CA 0.742 55.618 54.840 0.060 0.000 0.752 332 L CB -0.361 41.737 42.059 0.066 0.000 0.899 332 L HN 0.098 nan 8.230 nan 0.000 0.433 333 V N 0.192 120.169 119.914 0.104 0.000 2.343 333 V HA -0.288 3.833 4.120 0.002 0.000 0.247 333 V C 2.378 178.541 176.094 0.115 0.000 1.051 333 V CA 1.652 64.032 62.300 0.133 0.000 1.036 333 V CB -0.295 31.611 31.823 0.138 0.000 0.654 333 V HN 0.349 nan 8.190 nan 0.000 0.451 334 L N -0.473 120.759 121.223 0.015 0.000 2.083 334 L HA -0.160 4.181 4.340 0.002 0.000 0.209 334 L C 2.590 179.471 176.870 0.017 0.000 1.083 334 L CA 1.579 56.384 54.840 -0.060 0.000 0.752 334 L CB -0.661 41.310 42.059 -0.146 0.000 0.899 334 L HN 0.304 nan 8.230 nan 0.000 0.433 335 S N -1.437 114.285 115.700 0.037 0.000 2.345 335 S HA -0.255 4.216 4.470 0.002 0.000 0.220 335 S C 1.904 176.551 174.600 0.079 0.000 1.031 335 S CA 1.281 59.500 58.200 0.031 0.000 0.996 335 S CB -0.478 62.732 63.200 0.016 0.000 0.882 335 S HN 0.527 nan 8.310 nan 0.000 0.445 336 H N 1.093 120.173 119.070 0.017 0.000 2.353 336 H HA -0.150 4.407 4.556 0.002 0.000 0.298 336 H C 2.174 177.527 175.328 0.041 0.000 1.103 336 H CA 1.302 57.370 56.048 0.033 0.000 1.293 336 H CB -0.214 29.586 29.762 0.063 0.000 1.372 336 H HN 0.406 nan 8.280 nan 0.000 0.501 337 A N 0.345 123.314 122.820 0.247 0.000 1.930 337 A HA -0.192 4.129 4.320 0.002 0.000 0.217 337 A C 2.224 179.883 177.584 0.126 0.000 1.175 337 A CA 1.734 53.891 52.037 0.200 0.000 0.627 337 A CB -0.423 18.784 19.000 0.345 0.000 0.815 337 A HN 0.549 nan 8.150 nan 0.000 0.443 338 E N 0.204 120.447 120.200 0.071 0.000 2.077 338 E HA -0.153 4.198 4.350 0.002 0.000 0.193 338 E C 2.144 178.716 176.600 -0.048 0.000 0.989 338 E CA 1.399 57.802 56.400 0.005 0.000 0.800 338 E CB -0.241 29.449 29.700 -0.018 0.000 0.746 338 E HN 0.579 nan 8.360 nan 0.000 0.452 339 R N -0.164 120.275 120.500 -0.101 0.000 2.091 339 R HA -0.085 4.256 4.340 0.002 0.000 0.238 339 R C 2.226 178.323 176.300 -0.338 0.000 1.136 339 R CA 1.834 57.738 56.100 -0.326 0.000 0.959 339 R CB -0.450 29.512 30.300 -0.563 0.000 0.856 339 R HN 0.423 nan 8.270 nan 0.000 0.437 340 M N 0.360 119.922 119.600 -0.063 0.000 2.639 340 M HA 0.172 4.653 4.480 0.002 0.000 0.220 340 M C -0.648 175.694 176.300 0.070 0.000 1.155 340 M CA 0.504 55.878 55.300 0.124 0.000 1.003 340 M CB 0.117 32.871 32.600 0.258 0.000 1.725 340 M HN -0.019 nan 8.290 nan 0.000 0.489 341 N N 0.302 119.009 118.700 0.012 0.000 2.758 341 N HA -0.128 4.613 4.740 0.002 0.000 0.248 341 N C -0.905 174.612 175.510 0.012 0.000 1.076 341 N CA 0.630 53.681 53.050 0.002 0.000 0.696 341 N CB -2.141 36.348 38.487 0.003 0.000 0.979 341 N HN 0.545 nan 8.380 nan 0.000 0.550 342 C N 0.787 120.110 119.300 0.039 0.000 2.463 342 C HA 0.202 4.663 4.460 0.002 0.000 0.380 342 C C 1.694 176.690 174.990 0.010 0.000 1.264 342 C CA -0.570 58.485 59.018 0.061 0.000 2.161 342 C CB 0.879 28.703 27.740 0.140 0.000 2.515 342 C HN 0.200 nan 8.230 nan 0.000 0.565 343 K N 2.003 122.373 120.400 -0.051 0.000 3.226 343 K HA 0.059 4.380 4.320 0.002 0.000 0.268 343 K C 0.797 177.394 176.600 -0.005 0.000 1.217 343 K CA -0.106 56.081 56.287 -0.168 0.000 1.242 343 K CB -0.061 32.057 32.500 -0.636 0.000 1.389 343 K HN 0.524 nan 8.250 nan 0.000 0.406 344 R N 1.417 121.937 120.500 0.033 0.000 2.537 344 R HA -0.079 4.263 4.340 0.002 0.000 0.280 344 R C -0.276 175.995 176.300 -0.048 0.000 1.058 344 R CA 0.607 56.681 56.100 -0.045 0.000 1.057 344 R CB 0.318 30.599 30.300 -0.031 0.000 0.973 344 R HN 0.393 nan 8.270 nan 0.000 0.438 345 Y N 2.563 122.830 120.300 -0.055 0.000 2.666 345 Y HA 0.221 4.772 4.550 0.002 0.000 0.260 345 Y C 0.089 175.950 175.900 -0.065 0.000 1.089 345 Y CA -0.925 57.144 58.100 -0.052 0.000 1.246 345 Y CB -0.378 38.081 38.460 -0.001 0.000 1.353 345 Y HN 0.355 nan 8.280 nan 0.000 0.558 346 L N 1.277 122.353 121.223 -0.245 0.000 2.439 346 L HA 0.799 5.140 4.340 0.002 0.000 0.261 346 L C 0.400 177.176 176.870 -0.156 0.000 1.153 346 L CA -0.496 54.248 54.840 -0.159 0.000 0.808 346 L CB 1.295 43.202 42.059 -0.253 0.000 1.126 346 L HN 0.244 nan 8.230 nan 0.000 0.460 347 T N -1.343 113.164 114.554 -0.078 0.000 2.912 347 T HA 0.574 4.925 4.350 0.002 0.000 0.280 347 T C 1.090 175.746 174.700 -0.074 0.000 0.989 347 T CA -0.261 61.801 62.100 -0.063 0.000 0.995 347 T CB 1.552 70.415 68.868 -0.009 0.000 1.077 347 T HN 0.819 nan 8.240 nan 0.000 0.531 348 A N -0.233 122.558 122.820 -0.049 0.000 1.972 348 A HA -0.040 4.281 4.320 0.002 0.000 0.219 348 A C 2.221 179.811 177.584 0.010 0.000 1.169 348 A CA 1.788 53.811 52.037 -0.024 0.000 0.635 348 A CB -1.085 17.911 19.000 -0.007 0.000 0.810 348 A HN 1.018 nan 8.150 nan 0.000 0.446 349 E N -0.107 120.101 120.200 0.014 0.000 2.152 349 E HA -0.170 4.181 4.350 0.002 0.000 0.192 349 E C 1.648 178.271 176.600 0.039 0.000 0.983 349 E CA 1.038 57.456 56.400 0.030 0.000 0.818 349 E CB -0.084 29.633 29.700 0.028 0.000 0.758 349 E HN 0.746 nan 8.360 nan 0.000 0.467 350 E N -0.043 120.175 120.200 0.030 0.000 2.418 350 E HA -0.092 4.259 4.350 0.002 0.000 0.197 350 E C 1.789 178.432 176.600 0.072 0.000 1.026 350 E CA 0.404 56.831 56.400 0.045 0.000 0.862 350 E CB 0.189 29.908 29.700 0.032 0.000 0.799 350 E HN 0.407 nan 8.360 nan 0.000 0.518 351 I N 0.225 120.839 120.570 0.073 0.000 2.628 351 I HA -0.139 4.032 4.170 0.002 0.000 0.255 351 I C 2.392 178.599 176.117 0.151 0.000 1.119 351 I CA 0.419 61.809 61.300 0.150 0.000 1.448 351 I CB 0.038 38.130 38.000 0.154 0.000 1.133 351 I HN 0.055 nan 8.210 nan 0.000 0.438 352 V N -1.635 118.342 119.914 0.106 0.000 2.548 352 V HA -0.074 4.047 4.120 0.002 0.000 0.249 352 V C 1.900 178.041 176.094 0.078 0.000 1.055 352 V CA 1.332 63.687 62.300 0.091 0.000 1.065 352 V CB -0.698 31.167 31.823 0.071 0.000 0.681 352 V HN 0.285 nan 8.190 nan 0.000 0.462 353 E N 1.416 121.660 120.200 0.073 0.000 2.516 353 E HA 0.123 4.474 4.350 0.002 0.000 0.199 353 E C 1.829 178.474 176.600 0.074 0.000 1.069 353 E CA 0.765 57.204 56.400 0.065 0.000 0.876 353 E CB -0.375 29.360 29.700 0.057 0.000 0.843 353 E HN 0.954 nan 8.360 nan 0.000 0.530 354 G N 2.198 111.054 108.800 0.094 0.000 2.225 354 G HA2 -0.321 3.640 3.960 0.002 0.000 0.267 354 G HA3 -0.321 3.640 3.960 0.002 0.000 0.267 354 G C 0.399 175.367 174.900 0.113 0.000 1.024 354 G CA 0.747 45.910 45.100 0.105 0.000 0.784 354 G HN 0.284 nan 8.290 nan 0.000 0.507 355 S N -0.096 115.672 115.700 0.113 0.000 2.589 355 S HA 0.346 4.817 4.470 0.002 0.000 0.306 355 S C 1.867 176.547 174.600 0.134 0.000 1.221 355 S CA 0.966 59.230 58.200 0.107 0.000 1.159 355 S CB 0.592 63.850 63.200 0.097 0.000 0.990 355 S HN 1.085 nan 8.310 nan 0.000 0.514 356 S N 3.939 119.714 115.700 0.125 0.000 2.359 356 S HA -0.143 4.328 4.470 0.002 0.000 0.224 356 S C 2.086 176.745 174.600 0.098 0.000 1.035 356 S CA 2.324 60.611 58.200 0.144 0.000 1.018 356 S CB -0.782 62.492 63.200 0.122 0.000 0.876 356 S HN 0.910 nan 8.310 nan 0.000 0.448 357 T N 0.925 115.524 114.554 0.075 0.000 2.777 357 T HA 0.081 4.432 4.350 0.002 0.000 0.266 357 T C 1.775 176.521 174.700 0.077 0.000 1.040 357 T CA 1.357 63.489 62.100 0.054 0.000 1.141 357 T CB -0.380 68.531 68.868 0.073 0.000 0.868 357 T HN 0.418 nan 8.240 nan 0.000 0.444 358 L N 0.581 121.868 121.223 0.108 0.000 2.109 358 L HA 0.004 4.346 4.340 0.002 0.000 0.207 358 L C 2.523 179.480 176.870 0.145 0.000 1.086 358 L CA 1.360 56.268 54.840 0.113 0.000 0.760 358 L CB -0.515 41.604 42.059 0.100 0.000 0.910 358 L HN 0.269 nan 8.230 nan 0.000 0.437 359 N N -0.099 118.726 118.700 0.209 0.000 2.216 359 N HA -0.172 4.569 4.740 0.002 0.000 0.183 359 N C 1.622 177.350 175.510 0.364 0.000 1.017 359 N CA 0.711 53.985 53.050 0.373 0.000 0.861 359 N CB -0.175 38.568 38.487 0.428 0.000 0.986 359 N HN 0.100 nan 8.380 nan 0.000 0.428 360 L N 0.886 122.185 121.223 0.126 0.000 2.042 360 L HA -0.075 4.266 4.340 0.002 0.000 0.210 360 L C 1.948 178.799 176.870 -0.032 0.000 1.076 360 L CA 1.651 56.351 54.840 -0.233 0.000 0.749 360 L CB -0.972 40.747 42.059 -0.568 0.000 0.893 360 L HN 0.158 nan 8.230 nan 0.000 0.432 361 A N -0.902 121.950 122.820 0.053 0.000 1.902 361 A HA -0.248 4.073 4.320 0.002 0.000 0.217 361 A C 2.260 179.962 177.584 0.198 0.000 1.181 361 A CA 1.800 53.901 52.037 0.106 0.000 0.623 361 A CB -1.206 17.855 19.000 0.102 0.000 0.818 361 A HN 0.551 nan 8.150 nan 0.000 0.443 362 F N 1.034 121.008 119.950 0.041 0.000 2.134 362 F HA -0.145 4.383 4.527 0.002 0.000 0.299 362 F C 2.269 178.163 175.800 0.157 0.000 1.097 362 F CA 1.672 59.694 58.000 0.036 0.000 1.264 362 F CB -0.633 38.352 39.000 -0.024 0.000 1.001 362 F HN 0.030 nan 8.300 nan 0.000 0.479 363 V N 0.491 120.518 119.914 0.188 0.000 2.407 363 V HA -0.276 3.845 4.120 0.002 0.000 0.248 363 V C 2.771 178.945 176.094 0.133 0.000 1.055 363 V CA 1.693 64.107 62.300 0.190 0.000 1.049 363 V CB -1.711 30.378 31.823 0.443 0.000 0.662 363 V HN 0.451 nan 8.190 nan 0.000 0.455 364 A N -0.739 122.144 122.820 0.106 0.000 1.898 364 A HA -0.261 4.060 4.320 0.002 0.000 0.216 364 A C 2.198 179.859 177.584 0.127 0.000 1.181 364 A CA 1.748 53.810 52.037 0.042 0.000 0.620 364 A CB -0.457 18.602 19.000 0.097 0.000 0.819 364 A HN 0.607 nan 8.150 nan 0.000 0.442 365 Q N -0.553 119.369 119.800 0.203 0.000 2.124 365 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 365 Q C 1.989 178.061 176.000 0.120 0.000 0.977 365 Q CA 1.246 57.197 55.803 0.247 0.000 0.850 365 Q CB -0.283 28.616 28.738 0.268 0.000 0.901 365 Q HN 0.632 nan 8.270 nan 0.000 0.429 366 I N 0.125 120.696 120.570 0.002 0.000 2.179 366 I HA -0.246 3.926 4.170 0.002 0.000 0.242 366 I C 2.231 178.361 176.117 0.022 0.000 1.088 366 I CA 1.217 62.517 61.300 0.001 0.000 1.357 366 I CB -1.220 36.784 38.000 0.007 0.000 1.051 366 I HN 0.174 nan 8.210 nan 0.000 0.409 367 F N 2.489 122.250 119.950 -0.316 0.000 2.065 367 F HA -0.285 4.244 4.527 0.002 0.000 0.298 367 F C 2.887 178.417 175.800 -0.450 0.000 1.112 367 F CA 1.978 59.492 58.000 -0.810 0.000 1.212 367 F CB -0.712 37.519 39.000 -1.282 0.000 0.975 367 F HN 0.168 nan 8.300 nan 0.000 0.476 368 H N -0.647 118.262 119.070 -0.268 0.000 2.457 368 H HA -0.133 4.424 4.556 0.002 0.000 0.297 368 H C 2.042 177.245 175.328 -0.208 0.000 1.092 368 H CA 1.682 57.574 56.048 -0.260 0.000 1.309 368 H CB -0.340 29.415 29.762 -0.011 0.000 1.382 368 H HN 0.390 nan 8.280 nan 0.000 0.535 369 E N 0.733 120.918 120.200 -0.026 0.000 2.170 369 E HA 0.029 4.381 4.350 0.002 0.000 0.191 369 E C 0.033 176.605 176.600 -0.046 0.000 0.981 369 E CA 0.485 56.883 56.400 -0.004 0.000 0.830 369 E CB 0.560 30.285 29.700 0.042 0.000 0.775 369 E HN 0.179 nan 8.360 nan 0.000 0.470 370 R N 0.539 120.988 120.500 -0.085 0.000 2.772 370 R HA 0.186 4.527 4.340 0.002 0.000 0.288 370 R C -0.128 176.176 176.300 0.008 0.000 1.365 370 R CA 0.134 56.210 56.100 -0.040 0.000 1.023 370 R CB 0.473 30.791 30.300 0.030 0.000 1.261 370 R HN 0.210 nan 8.270 nan 0.000 0.422 371 N N 1.237 119.863 118.700 -0.123 0.000 2.457 371 N HA -0.085 4.657 4.740 0.002 0.000 0.180 371 N C 0.919 176.812 175.510 0.639 0.000 1.050 371 N CA 0.847 53.962 53.050 0.108 0.000 0.906 371 N CB 0.350 38.661 38.487 -0.294 0.000 0.968 371 N HN 0.757 nan 8.380 nan 0.000 0.445 372 G N 1.129 110.103 108.800 0.290 0.000 2.273 372 G HA2 -0.254 3.707 3.960 0.002 0.000 0.280 372 G HA3 -0.254 3.707 3.960 0.002 0.000 0.280 372 G C -0.358 174.824 174.900 0.470 0.000 1.047 372 G CA 0.191 45.451 45.100 0.266 0.000 0.869 372 G HN 0.340 nan 8.290 nan 0.000 0.502 373 L N -0.287 121.150 121.223 0.356 0.000 2.329 373 L HA 0.382 4.723 4.340 0.002 0.000 0.279 373 L C 1.129 178.112 176.870 0.189 0.000 1.014 373 L CA -0.994 54.033 54.840 0.312 0.000 0.814 373 L CB 1.473 43.700 42.059 0.280 0.000 1.257 373 L HN 0.352 nan 8.230 nan 0.000 0.424 389 V N 1.135 121.066 119.914 0.029 0.000 3.129 389 V HA -0.025 4.096 4.120 0.002 0.000 0.259 389 V C 1.623 177.739 176.094 0.037 0.000 1.116 389 V CA 1.708 64.028 62.300 0.034 0.000 1.127 389 V CB -0.037 31.800 31.823 0.024 0.000 0.742 389 V HN 0.027 nan 8.190 nan 0.000 0.474 390 E N -0.104 120.116 120.200 0.034 0.000 2.274 390 E HA -0.106 4.246 4.350 0.002 0.000 0.194 390 E C 2.120 178.759 176.600 0.065 0.000 0.996 390 E CA 1.507 57.925 56.400 0.030 0.000 0.840 390 E CB -0.349 29.361 29.700 0.015 0.000 0.772 390 E HN 0.572 nan 8.360 nan 0.000 0.491 391 T N -0.144 114.470 114.554 0.100 0.000 2.821 391 T HA -0.184 4.168 4.350 0.002 0.000 0.267 391 T C 1.972 176.800 174.700 0.214 0.000 1.046 391 T CA 1.146 63.362 62.100 0.194 0.000 1.139 391 T CB -0.504 68.471 68.868 0.178 0.000 0.871 391 T HN 0.383 nan 8.240 nan 0.000 0.454 392 C N 1.733 121.115 119.300 0.137 0.000 2.440 392 C HA 0.059 4.520 4.460 0.002 0.000 0.278 392 C C 2.802 177.819 174.990 0.045 0.000 1.295 392 C CA 0.450 59.530 59.018 0.103 0.000 1.738 392 C CB -0.990 26.794 27.740 0.075 0.000 1.987 392 C HN 0.478 nan 8.230 nan 0.000 0.492 393 R N 0.532 121.049 120.500 0.028 0.000 2.073 393 R HA -0.070 4.271 4.340 0.002 0.000 0.229 393 R C 1.858 178.126 176.300 -0.054 0.000 1.120 393 R CA 1.761 57.854 56.100 -0.013 0.000 0.967 393 R CB -0.421 29.868 30.300 -0.018 0.000 0.862 393 R HN 0.577 nan 8.270 nan 0.000 0.436 394 D N 0.540 120.925 120.400 -0.024 0.000 2.144 394 D HA -0.169 4.472 4.640 0.002 0.000 0.199 394 D C 1.822 178.090 176.300 -0.053 0.000 0.984 394 D CA 0.847 54.815 54.000 -0.053 0.000 0.834 394 D CB -0.113 40.778 40.800 0.151 0.000 0.955 394 D HN 0.184 nan 8.370 nan 0.000 0.465 395 E N 1.546 121.701 120.200 -0.075 0.000 2.058 395 E HA -0.206 4.145 4.350 0.002 0.000 0.194 395 E C 2.083 178.591 176.600 -0.154 0.000 0.997 395 E CA 0.859 57.111 56.400 -0.247 0.000 0.801 395 E CB -0.036 29.512 29.700 -0.253 0.000 0.746 395 E HN 0.220 nan 8.360 nan 0.000 0.450 396 R N 0.052 120.491 120.500 -0.101 0.000 2.066 396 R HA -0.126 4.216 4.340 0.002 0.000 0.232 396 R C 2.771 179.001 176.300 -0.118 0.000 1.131 396 R CA 1.594 57.642 56.100 -0.087 0.000 0.955 396 R CB -0.888 29.384 30.300 -0.046 0.000 0.851 396 R HN 0.342 nan 8.270 nan 0.000 0.432 397 C N 0.341 119.543 119.300 -0.163 0.000 2.388 397 C HA -0.190 4.271 4.460 0.002 0.000 0.277 397 C C 2.488 177.330 174.990 -0.246 0.000 1.210 397 C CA 1.151 60.027 59.018 -0.236 0.000 1.743 397 C CB -1.287 26.196 27.740 -0.428 0.000 2.047 397 C HN 0.646 nan 8.230 nan 0.000 0.458 398 Y N 0.264 120.560 120.300 -0.006 0.000 2.352 398 Y HA -0.077 4.474 4.550 0.002 0.000 0.292 398 Y C 2.806 178.712 175.900 0.010 0.000 1.136 398 Y CA 1.582 59.728 58.100 0.077 0.000 1.227 398 Y CB -0.454 38.038 38.460 0.055 0.000 0.991 398 Y HN 0.375 nan 8.280 nan 0.000 0.545 399 R N 0.710 121.209 120.500 -0.003 0.000 2.066 399 R HA -0.144 4.197 4.340 0.002 0.000 0.232 399 R C 1.927 178.090 176.300 -0.228 0.000 1.131 399 R CA 1.357 57.384 56.100 -0.121 0.000 0.955 399 R CB -0.376 29.835 30.300 -0.148 0.000 0.851 399 R HN 0.357 nan 8.270 nan 0.000 0.432 400 L N -0.820 120.225 121.223 -0.297 0.000 2.093 400 L HA -0.170 4.171 4.340 0.002 0.000 0.208 400 L C 2.306 178.664 176.870 -0.854 0.000 1.085 400 L CA 1.077 55.592 54.840 -0.543 0.000 0.755 400 L CB -0.582 41.128 42.059 -0.581 0.000 0.904 400 L HN 0.372 nan 8.230 nan 0.000 0.435 401 W N 1.394 122.165 121.300 -0.881 0.000 2.355 401 W HA -0.182 4.480 4.660 0.002 0.000 0.309 401 W C 2.261 178.642 176.519 -0.230 0.000 1.206 401 W CA 1.426 58.438 57.345 -0.554 0.000 1.284 401 W CB -0.272 29.126 29.460 -0.104 0.000 1.145 401 W HN -0.042 nan 8.180 nan 0.000 0.502 402 I N 0.878 121.269 120.570 -0.298 0.000 2.264 402 I HA -0.356 3.816 4.170 0.002 0.000 0.248 402 I C 1.756 177.637 176.117 -0.392 0.000 1.111 402 I CA 1.893 62.919 61.300 -0.457 0.000 1.382 402 I CB -0.855 37.014 38.000 -0.219 0.000 1.060 402 I HN 0.104 nan 8.210 nan 0.000 0.418 403 N N 0.031 118.522 118.700 -0.348 0.000 2.550 403 N HA -0.089 4.652 4.740 0.002 0.000 0.186 403 N C 1.425 176.837 175.510 -0.163 0.000 1.110 403 N CA 0.912 53.792 53.050 -0.284 0.000 0.912 403 N CB 0.116 38.375 38.487 -0.379 0.000 0.968 403 N HN 0.356 nan 8.380 nan 0.000 0.448 404 S N -0.596 114.988 115.700 -0.193 0.000 2.559 404 S HA 0.205 4.676 4.470 0.002 0.000 0.226 404 S C 1.330 175.886 174.600 -0.073 0.000 1.000 404 S CA -0.380 57.792 58.200 -0.045 0.000 0.948 404 S CB -0.028 63.251 63.200 0.132 0.000 0.870 404 S HN 0.165 nan 8.310 nan 0.000 0.497 405 L N 1.257 122.346 121.223 -0.223 0.000 2.478 405 L HA 0.295 4.636 4.340 0.002 0.000 0.223 405 L C 1.828 178.625 176.870 -0.121 0.000 1.140 405 L CA 0.660 55.363 54.840 -0.228 0.000 0.842 405 L CB -0.617 41.165 42.059 -0.463 0.000 0.953 405 L HN 0.629 nan 8.230 nan 0.000 0.452 406 G N 0.884 109.634 108.800 -0.084 0.000 2.131 406 G HA2 -0.275 3.686 3.960 0.002 0.000 0.223 406 G HA3 -0.275 3.686 3.960 0.002 0.000 0.223 406 G C 0.246 175.112 174.900 -0.056 0.000 0.990 406 G CA 0.050 45.125 45.100 -0.042 0.000 0.671 406 G HN 0.310 nan 8.290 nan 0.000 0.521 407 I N 0.054 120.572 120.570 -0.086 0.000 2.836 407 I HA 0.208 4.380 4.170 0.002 0.000 0.285 407 I C 1.006 177.112 176.117 -0.019 0.000 1.174 407 I CA -0.141 61.113 61.300 -0.076 0.000 1.405 407 I CB 0.515 38.447 38.000 -0.113 0.000 1.385 407 I HN 0.050 nan 8.210 nan 0.000 0.594 408 D N 3.951 124.353 120.400 0.003 0.000 2.323 408 D HA 0.027 4.668 4.640 0.002 0.000 0.209 408 D C 0.249 176.602 176.300 0.089 0.000 0.973 408 D CA 0.638 54.664 54.000 0.043 0.000 0.874 408 D CB 0.327 41.155 40.800 0.047 0.000 0.930 408 D HN 0.415 nan 8.370 nan 0.000 0.521 409 S N -0.374 115.389 115.700 0.104 0.000 2.608 409 S HA 0.347 4.818 4.470 0.002 0.000 0.291 409 S C -0.620 174.053 174.600 0.122 0.000 1.146 409 S CA -0.630 57.652 58.200 0.138 0.000 1.043 409 S CB 1.805 65.116 63.200 0.184 0.000 1.037 409 S HN 0.116 nan 8.310 nan 0.000 0.520 410 Y N 1.432 121.744 120.300 0.020 0.000 2.377 410 Y HA 0.553 5.104 4.550 0.002 0.000 0.339 410 Y C -0.841 175.061 175.900 0.004 0.000 1.011 410 Y CA -0.712 57.388 58.100 -0.000 0.000 1.093 410 Y CB 0.870 39.329 38.460 -0.002 0.000 1.201 410 Y HN 0.370 nan 8.280 nan 0.000 0.455 411 V N 6.972 126.574 119.914 -0.519 0.000 2.370 411 V HA 0.192 4.313 4.120 0.002 0.000 0.279 411 V C 0.117 176.037 176.094 -0.290 0.000 1.029 411 V CA -0.483 61.639 62.300 -0.297 0.000 0.870 411 V CB 1.213 32.882 31.823 -0.256 0.000 0.984 411 V HN 0.888 nan 8.190 nan 0.000 0.451 412 N N 3.160 121.848 118.700 -0.021 0.000 2.414 412 N HA 0.063 4.804 4.740 0.002 0.000 0.177 412 N C 0.331 175.847 175.510 0.009 0.000 1.062 412 N CA 0.327 53.414 53.050 0.063 0.000 0.890 412 N CB 0.435 39.004 38.487 0.136 0.000 1.070 412 N HN 0.643 nan 8.380 nan 0.000 0.454 413 N N 0.788 119.483 118.700 -0.009 0.000 2.655 413 N HA 0.003 4.744 4.740 0.002 0.000 0.277 413 N C 0.891 176.380 175.510 -0.035 0.000 1.177 413 N CA -0.048 52.993 53.050 -0.016 0.000 0.882 413 N CB 1.413 39.928 38.487 0.045 0.000 1.481 413 N HN -0.194 nan 8.380 nan 0.000 0.547 414 V N 2.067 121.901 119.914 -0.133 0.000 2.380 414 V HA -0.158 3.963 4.120 0.002 0.000 0.251 414 V C 1.807 177.879 176.094 -0.037 0.000 1.063 414 V CA 1.387 63.603 62.300 -0.139 0.000 1.055 414 V CB -1.190 30.487 31.823 -0.243 0.000 0.657 414 V HN 0.515 nan 8.190 nan 0.000 0.455 415 F N 0.186 120.162 119.950 0.044 0.000 2.234 415 F HA -0.031 4.497 4.527 0.002 0.000 0.299 415 F C 2.816 178.636 175.800 0.033 0.000 1.087 415 F CA 1.393 59.415 58.000 0.037 0.000 1.340 415 F CB -0.043 38.979 39.000 0.036 0.000 1.031 415 F HN 0.204 nan 8.300 nan 0.000 0.500 416 E N 0.042 120.366 120.200 0.207 0.000 2.079 416 E HA -0.079 4.273 4.350 0.002 0.000 0.191 416 E C 1.503 178.162 176.600 0.099 0.000 0.961 416 E CA 0.723 57.203 56.400 0.133 0.000 0.823 416 E CB -0.457 29.307 29.700 0.108 0.000 0.789 416 E HN 0.265 nan 8.360 nan 0.000 0.459 417 D N 0.605 121.053 120.400 0.081 0.000 2.392 417 D HA -0.082 4.559 4.640 0.002 0.000 0.228 417 D C 1.508 177.856 176.300 0.080 0.000 1.003 417 D CA 0.275 54.318 54.000 0.071 0.000 0.917 417 D CB 0.291 41.122 40.800 0.052 0.000 0.890 417 D HN -0.032 nan 8.370 nan 0.000 0.532 418 V N 0.087 120.051 119.914 0.084 0.000 3.660 418 V HA 0.034 4.155 4.120 0.002 0.000 0.276 418 V C 1.789 177.935 176.094 0.086 0.000 1.317 418 V CA 0.279 62.628 62.300 0.083 0.000 1.097 418 V CB -0.088 31.780 31.823 0.074 0.000 0.863 418 V HN 0.016 nan 8.190 nan 0.000 0.438 419 R N 1.737 122.289 120.500 0.087 0.000 2.193 419 R HA -0.096 4.245 4.340 0.002 0.000 0.229 419 R C 1.495 177.834 176.300 0.065 0.000 1.110 419 R CA 1.585 57.728 56.100 0.072 0.000 0.988 419 R CB -0.312 30.028 30.300 0.067 0.000 0.871 419 R HN 0.764 nan 8.270 nan 0.000 0.458 420 N N -0.645 118.105 118.700 0.083 0.000 2.270 420 N HA 0.061 4.803 4.740 0.002 0.000 0.198 420 N C 1.019 176.601 175.510 0.119 0.000 1.117 420 N CA 0.627 53.729 53.050 0.086 0.000 0.845 420 N CB 0.755 39.292 38.487 0.084 0.000 0.980 420 N HN 0.172 nan 8.380 nan 0.000 0.486 421 G N -0.046 108.820 108.800 0.110 0.000 2.302 421 G HA2 -0.358 3.603 3.960 0.002 0.000 0.263 421 G HA3 -0.358 3.603 3.960 0.002 0.000 0.263 421 G C 0.736 175.727 174.900 0.152 0.000 0.995 421 G CA 0.370 45.529 45.100 0.097 0.000 0.622 421 G HN 0.441 nan 8.290 nan 0.000 0.538 422 W N 1.104 122.427 121.300 0.039 0.000 2.353 422 W HA -0.075 4.585 4.660 0.000 0.000 0.319 422 W C 2.472 179.047 176.519 0.094 0.000 1.207 422 W CA 1.900 59.297 57.345 0.087 0.000 1.291 422 W CB -0.444 29.066 29.460 0.083 0.000 1.159 422 W HN 0.350 nan 8.180 nan 0.000 0.478 423 I N 0.890 121.568 120.570 0.181 0.000 2.151 423 I HA -0.400 3.772 4.170 0.002 0.000 0.243 423 I C 2.551 178.638 176.117 -0.051 0.000 1.080 423 I CA 1.498 62.823 61.300 0.043 0.000 1.339 423 I CB -0.908 37.136 38.000 0.072 0.000 1.039 423 I HN -0.002 nan 8.210 nan 0.000 0.409 424 L N 0.065 121.272 121.223 -0.026 0.000 2.131 424 L HA -0.223 4.118 4.340 0.002 0.000 0.210 424 L C 2.499 179.303 176.870 -0.111 0.000 1.092 424 L CA 1.148 55.959 54.840 -0.049 0.000 0.759 424 L CB -0.377 41.668 42.059 -0.023 0.000 0.903 424 L HN 0.316 nan 8.230 nan 0.000 0.435 425 L N -0.743 120.375 121.223 -0.176 0.000 2.109 425 L HA -0.170 4.171 4.340 0.002 0.000 0.207 425 L C 2.543 179.315 176.870 -0.162 0.000 1.086 425 L CA 1.108 55.773 54.840 -0.292 0.000 0.760 425 L CB -0.378 41.380 42.059 -0.502 0.000 0.910 425 L HN 0.294 nan 8.230 nan 0.000 0.437 426 E N -0.303 119.826 120.200 -0.118 0.000 2.051 426 E HA -0.197 4.154 4.350 0.002 0.000 0.192 426 E C 2.251 178.805 176.600 -0.078 0.000 0.991 426 E CA 1.367 57.737 56.400 -0.049 0.000 0.799 426 E CB -0.154 29.453 29.700 -0.153 0.000 0.748 426 E HN 0.272 nan 8.360 nan 0.000 0.449 427 V N 1.734 121.577 119.914 -0.119 0.000 2.407 427 V HA -0.249 3.872 4.120 0.002 0.000 0.248 427 V C 2.350 178.380 176.094 -0.107 0.000 1.055 427 V CA 1.413 63.623 62.300 -0.150 0.000 1.049 427 V CB -0.447 31.300 31.823 -0.128 0.000 0.662 427 V HN 0.246 nan 8.190 nan 0.000 0.455 428 L N -0.268 120.898 121.223 -0.094 0.000 2.056 428 L HA -0.181 4.160 4.340 0.002 0.000 0.207 428 L C 2.332 179.148 176.870 -0.090 0.000 1.078 428 L CA 1.732 56.507 54.840 -0.108 0.000 0.749 428 L CB -0.554 41.403 42.059 -0.170 0.000 0.901 428 L HN 0.335 nan 8.230 nan 0.000 0.433 429 D N -0.389 119.984 120.400 -0.047 0.000 2.219 429 D HA -0.143 4.498 4.640 0.002 0.000 0.205 429 D C 2.176 178.480 176.300 0.007 0.000 0.970 429 D CA 0.896 54.917 54.000 0.036 0.000 0.851 429 D CB 0.255 41.215 40.800 0.267 0.000 0.943 429 D HN 0.022 nan 8.370 nan 0.000 0.488 430 K N -0.211 120.158 120.400 -0.052 0.000 2.044 430 K HA 0.048 4.369 4.320 0.002 0.000 0.204 430 K C 2.102 178.620 176.600 -0.136 0.000 1.049 430 K CA 0.410 56.638 56.287 -0.100 0.000 0.945 430 K CB -0.500 31.896 32.500 -0.174 0.000 0.724 430 K HN 0.095 nan 8.250 nan 0.000 0.440 431 V N 0.616 120.429 119.914 -0.168 0.000 2.667 431 V HA -0.052 4.069 4.120 0.002 0.000 0.252 431 V C 1.163 177.342 176.094 0.141 0.000 1.065 431 V CA 1.007 63.242 62.300 -0.109 0.000 1.083 431 V CB -0.022 31.820 31.823 0.032 0.000 0.692 431 V HN 0.175 nan 8.190 nan 0.000 0.468 432 S N 0.070 115.814 115.700 0.074 0.000 2.293 432 S HA 0.402 4.873 4.470 0.002 0.000 0.154 432 S C -2.822 171.794 174.600 0.026 0.000 1.602 432 S CA -1.242 57.015 58.200 0.094 0.000 1.260 432 S CB 0.640 63.855 63.200 0.025 0.000 1.270 432 S HN 0.124 nan 8.310 nan 0.000 0.416 433 P HA 0.044 nan 4.420 nan 0.000 0.261 433 P C 0.394 177.709 177.300 0.026 0.000 1.158 433 P CA 1.017 64.137 63.100 0.034 0.000 0.758 433 P CB 0.340 32.063 31.700 0.038 0.000 0.763 434 S N 0.327 116.052 115.700 0.042 0.000 3.261 434 S HA -0.213 4.258 4.470 0.002 0.000 0.287 434 S C 1.461 176.046 174.600 -0.026 0.000 1.281 434 S CA 1.390 59.609 58.200 0.032 0.000 1.053 434 S CB -2.207 61.008 63.200 0.025 0.000 1.251 434 S HN 0.751 nan 8.310 nan 0.000 0.659 435 S N -0.508 115.155 115.700 -0.061 0.000 2.436 435 S HA 0.185 4.656 4.470 0.002 0.000 0.228 435 S C 0.726 175.201 174.600 -0.208 0.000 1.014 435 S CA 0.580 58.706 58.200 -0.124 0.000 0.950 435 S CB -0.017 63.096 63.200 -0.145 0.000 0.784 435 S HN 0.411 nan 8.310 nan 0.000 0.504 436 V N 2.949 122.687 119.914 -0.293 0.000 2.509 436 V HA 0.313 4.435 4.120 0.002 0.000 0.284 436 V C 0.095 175.807 176.094 -0.636 0.000 1.047 436 V CA -0.795 61.150 62.300 -0.592 0.000 0.952 436 V CB 1.075 32.254 31.823 -1.074 0.000 0.988 436 V HN 0.546 nan 8.190 nan 0.000 0.469 437 N N 3.146 121.535 118.700 -0.519 0.000 2.589 437 N HA 0.168 4.909 4.740 0.002 0.000 0.232 437 N C 0.264 175.571 175.510 -0.337 0.000 1.015 437 N CA -0.567 52.305 53.050 -0.296 0.000 0.931 437 N CB 0.454 38.893 38.487 -0.080 0.000 1.150 437 N HN 0.722 nan 8.380 nan 0.000 0.512 438 W N 2.440 123.717 121.300 -0.039 0.000 2.611 438 W HA 0.027 4.687 4.660 -0.000 0.000 0.251 438 W C 2.136 178.653 176.519 -0.002 0.000 1.265 438 W CA -0.125 57.217 57.345 -0.007 0.000 1.295 438 W CB 0.162 29.625 29.460 0.005 0.000 1.129 438 W HN 0.513 nan 8.180 nan 0.000 0.630 439 K N -0.231 120.194 120.400 0.041 0.000 2.365 439 K HA -0.118 4.203 4.320 0.002 0.000 0.199 439 K C 0.758 177.228 176.600 -0.217 0.000 1.045 439 K CA 0.965 57.183 56.287 -0.115 0.000 0.962 439 K CB -0.077 32.260 32.500 -0.273 0.000 0.759 439 K HN 0.212 nan 8.250 nan 0.000 0.469 440 H N -1.054 118.048 119.070 0.053 0.000 2.486 440 H HA 0.322 4.880 4.556 0.003 0.000 0.284 440 H C -0.555 174.791 175.328 0.029 0.000 1.103 440 H CA 0.008 56.073 56.048 0.029 0.000 1.089 440 H CB 0.744 30.494 29.762 -0.020 0.000 1.603 440 H HN 0.120 nan 8.280 nan 0.000 0.557 441 A N 0.403 123.337 122.820 0.190 0.000 2.380 441 A HA 0.664 4.985 4.320 0.002 0.000 0.315 441 A C -0.316 177.476 177.584 0.346 0.000 1.101 441 A CA -0.596 51.593 52.037 0.254 0.000 0.771 441 A CB 1.380 20.552 19.000 0.287 0.000 1.287 441 A HN 0.125 nan 8.150 nan 0.000 0.436 442 S N 0.831 116.727 115.700 0.327 0.000 2.478 442 S HA 0.403 4.874 4.470 0.002 0.000 0.312 442 S C -0.323 174.273 174.600 -0.006 0.000 1.094 442 S CA -0.625 57.675 58.200 0.166 0.000 1.081 442 S CB 1.232 64.476 63.200 0.073 0.000 1.007 442 S HN 0.685 nan 8.310 nan 0.000 0.475 443 K N 4.245 124.421 120.400 -0.374 0.000 2.276 443 K HA 0.306 4.627 4.320 0.002 0.000 0.283 443 K C -2.297 173.925 176.600 -0.631 0.000 1.044 443 K CA -1.644 53.976 56.287 -1.111 0.000 0.944 443 K CB 0.401 32.328 32.500 -0.955 0.000 1.012 443 K HN 0.256 nan 8.250 nan 0.000 0.472 444 P HA 0.111 nan 4.420 nan 0.000 0.272 444 P C -2.498 174.645 177.300 -0.261 0.000 1.240 444 P CA -1.067 61.834 63.100 -0.331 0.000 0.791 444 P CB -0.254 31.288 31.700 -0.262 0.000 0.978 445 P HA 0.253 nan 4.420 nan 0.000 0.269 445 P C -0.525 176.726 177.300 -0.082 0.000 1.209 445 P CA 0.346 63.389 63.100 -0.095 0.000 0.776 445 P CB 0.630 32.295 31.700 -0.059 0.000 0.876 446 I N 2.420 122.959 120.570 -0.050 0.000 2.436 446 I HA 0.256 4.427 4.170 0.002 0.000 0.289 446 I C 1.363 177.479 176.117 -0.002 0.000 1.010 446 I CA -0.564 60.721 61.300 -0.026 0.000 1.098 446 I CB 2.498 40.489 38.000 -0.015 0.000 1.266 446 I HN 0.433 nan 8.210 nan 0.000 0.434 447 K N 5.238 125.643 120.400 0.008 0.000 2.240 447 K HA 0.257 4.578 4.320 0.002 0.000 0.202 447 K C 0.541 177.161 176.600 0.033 0.000 1.053 447 K CA 0.237 56.534 56.287 0.017 0.000 0.973 447 K CB 0.479 32.987 32.500 0.014 0.000 0.924 447 K HN 0.413 nan 8.250 nan 0.000 0.477 448 M N 3.588 123.216 119.600 0.047 0.000 2.307 448 M HA 0.049 4.531 4.480 0.002 0.000 0.346 448 M C -1.853 174.499 176.300 0.087 0.000 1.552 448 M CA -2.004 53.343 55.300 0.079 0.000 1.116 448 M CB 0.438 33.106 32.600 0.113 0.000 1.889 448 M HN 0.051 nan 8.290 nan 0.000 0.460 449 P HA -0.194 nan 4.420 nan 0.000 0.218 449 P C 1.521 178.879 177.300 0.096 0.000 1.149 449 P CA 1.304 64.451 63.100 0.078 0.000 0.817 449 P CB -0.142 31.602 31.700 0.074 0.000 0.785 450 F N 2.196 122.158 119.950 0.020 0.000 2.126 450 F HA -0.151 4.377 4.527 0.001 0.000 0.299 450 F C 2.339 178.158 175.800 0.031 0.000 1.096 450 F CA 1.503 59.516 58.000 0.022 0.000 1.255 450 F CB -0.671 38.340 39.000 0.019 0.000 0.997 450 F HN -0.271 nan 8.300 nan 0.000 0.479 451 R N 0.268 120.682 120.500 -0.143 0.000 2.152 451 R HA -0.123 4.218 4.340 0.002 0.000 0.232 451 R C 2.200 178.405 176.300 -0.159 0.000 1.117 451 R CA 1.468 57.442 56.100 -0.211 0.000 0.981 451 R CB -0.238 30.059 30.300 -0.006 0.000 0.870 451 R HN 0.350 nan 8.270 nan 0.000 0.451 452 K N 0.041 120.389 120.400 -0.086 0.000 2.031 452 K HA -0.048 4.274 4.320 0.002 0.000 0.205 452 K C 2.029 178.585 176.600 -0.074 0.000 1.049 452 K CA 1.156 57.420 56.287 -0.038 0.000 0.939 452 K CB -0.031 32.468 32.500 0.000 0.000 0.717 452 K HN -0.027 nan 8.250 nan 0.000 0.438 453 V N 1.837 121.685 119.914 -0.111 0.000 2.490 453 V HA -0.225 3.896 4.120 0.002 0.000 0.250 453 V C 2.233 178.224 176.094 -0.172 0.000 1.061 453 V CA 1.688 63.924 62.300 -0.107 0.000 1.064 453 V CB -0.395 31.389 31.823 -0.065 0.000 0.670 453 V HN 0.371 nan 8.190 nan 0.000 0.461 454 E N 0.275 120.278 120.200 -0.328 0.000 2.072 454 E HA -0.218 4.133 4.350 0.002 0.000 0.191 454 E C 2.106 178.605 176.600 -0.168 0.000 0.985 454 E CA 1.257 57.462 56.400 -0.325 0.000 0.801 454 E CB -0.009 29.357 29.700 -0.557 0.000 0.750 454 E HN 0.592 nan 8.360 nan 0.000 0.452 455 N N 0.423 119.056 118.700 -0.112 0.000 2.084 455 N HA -0.154 4.587 4.740 0.002 0.000 0.190 455 N C 1.919 177.392 175.510 -0.062 0.000 1.030 455 N CA 1.333 54.358 53.050 -0.042 0.000 0.849 455 N CB -0.794 37.730 38.487 0.061 0.000 1.012 455 N HN 0.257 nan 8.380 nan 0.000 0.423 456 C N 0.682 119.952 119.300 -0.049 0.000 2.422 456 C HA -0.009 4.452 4.460 0.002 0.000 0.279 456 C C 2.364 177.318 174.990 -0.060 0.000 1.305 456 C CA 0.219 59.212 59.018 -0.042 0.000 1.757 456 C CB -1.532 26.195 27.740 -0.022 0.000 1.962 456 C HN 0.521 nan 8.230 nan 0.000 0.499 457 N N -0.142 118.513 118.700 -0.075 0.000 2.270 457 N HA -0.166 4.575 4.740 0.002 0.000 0.181 457 N C 1.980 177.434 175.510 -0.093 0.000 1.016 457 N CA 0.572 53.577 53.050 -0.075 0.000 0.870 457 N CB -0.159 38.283 38.487 -0.076 0.000 0.979 457 N HN 0.612 nan 8.380 nan 0.000 0.431 458 Q N 0.587 120.319 119.800 -0.113 0.000 2.172 458 Q HA -0.070 4.271 4.340 0.002 0.000 0.200 458 Q C 1.898 177.806 176.000 -0.153 0.000 0.964 458 Q CA 0.793 56.511 55.803 -0.141 0.000 0.855 458 Q CB 0.277 28.913 28.738 -0.170 0.000 0.918 458 Q HN 0.198 nan 8.270 nan 0.000 0.444 459 V N 1.176 121.010 119.914 -0.133 0.000 2.287 459 V HA -0.288 3.833 4.120 0.002 0.000 0.248 459 V C 2.292 178.326 176.094 -0.100 0.000 1.053 459 V CA 1.289 63.516 62.300 -0.122 0.000 1.027 459 V CB -0.448 31.326 31.823 -0.081 0.000 0.646 459 V HN 0.416 nan 8.190 nan 0.000 0.447 460 I N -0.070 120.454 120.570 -0.076 0.000 2.252 460 I HA -0.194 3.977 4.170 0.002 0.000 0.245 460 I C 2.437 178.504 176.117 -0.084 0.000 1.102 460 I CA 1.601 62.867 61.300 -0.057 0.000 1.385 460 I CB -1.221 36.755 38.000 -0.040 0.000 1.064 460 I HN 0.386 nan 8.210 nan 0.000 0.414 461 K N 1.501 121.840 120.400 -0.101 0.000 1.991 461 K HA -0.186 4.136 4.320 0.002 0.000 0.212 461 K C 2.151 178.658 176.600 -0.154 0.000 1.049 461 K CA 1.664 57.883 56.287 -0.113 0.000 0.932 461 K CB -0.196 32.236 32.500 -0.113 0.000 0.717 461 K HN 0.229 nan 8.250 nan 0.000 0.441 462 I N 0.656 121.114 120.570 -0.187 0.000 2.335 462 I HA -0.193 3.978 4.170 0.002 0.000 0.251 462 I C 2.465 178.374 176.117 -0.348 0.000 1.129 462 I CA 1.227 62.377 61.300 -0.251 0.000 1.402 462 I CB -0.634 37.208 38.000 -0.262 0.000 1.069 462 I HN 0.391 nan 8.210 nan 0.000 0.424 463 G N 1.104 109.735 108.800 -0.282 0.000 2.404 463 G HA2 -0.205 3.757 3.960 0.002 0.000 0.215 463 G HA3 -0.205 3.757 3.960 0.002 0.000 0.215 463 G C 1.750 176.447 174.900 -0.339 0.000 1.174 463 G CA 0.433 45.333 45.100 -0.333 0.000 0.780 463 G HN 0.322 nan 8.290 nan 0.000 0.537 464 K N 0.017 120.313 120.400 -0.174 0.000 2.148 464 K HA -0.027 4.294 4.320 0.002 0.000 0.204 464 K C 2.650 179.151 176.600 -0.165 0.000 1.050 464 K CA 0.874 57.092 56.287 -0.116 0.000 0.942 464 K CB -0.107 32.352 32.500 -0.068 0.000 0.724 464 K HN 0.350 nan 8.250 nan 0.000 0.446 465 Q N 0.556 120.228 119.800 -0.214 0.000 2.167 465 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 465 Q C 1.614 177.461 176.000 -0.256 0.000 0.970 465 Q CA 0.882 56.567 55.803 -0.198 0.000 0.855 465 Q CB 0.050 28.673 28.738 -0.191 0.000 0.911 465 Q HN 0.293 nan 8.270 nan 0.000 0.438 466 L N 0.591 121.534 121.223 -0.466 0.000 2.627 466 L HA -0.006 4.335 4.340 0.002 0.000 0.233 466 L C -0.026 176.614 176.870 -0.385 0.000 1.144 466 L CA 0.103 54.573 54.840 -0.616 0.000 0.892 466 L CB 0.091 41.322 42.059 -1.381 0.000 1.039 466 L HN 0.110 nan 8.230 nan 0.000 0.442 467 K N -1.851 118.429 120.400 -0.200 0.000 3.391 467 K HA -0.188 4.133 4.320 0.002 0.000 0.307 467 K C 0.056 176.751 176.600 0.158 0.000 1.304 467 K CA 0.829 57.113 56.287 -0.005 0.000 0.904 467 K CB -2.618 29.914 32.500 0.052 0.000 1.293 467 K HN 0.267 nan 8.250 nan 0.000 0.470 468 F N 0.865 120.774 119.950 -0.069 0.000 2.480 468 F HA 0.048 4.577 4.527 0.003 0.000 0.319 468 F C 1.535 177.317 175.800 -0.030 0.000 1.230 468 F CA -0.425 57.540 58.000 -0.059 0.000 1.285 468 F CB 0.616 39.555 39.000 -0.101 0.000 1.208 468 F HN -0.072 nan 8.300 nan 0.000 0.579 469 S N 3.176 118.978 115.700 0.172 0.000 2.434 469 S HA 0.415 4.886 4.470 0.002 0.000 0.318 469 S C -1.022 173.622 174.600 0.072 0.000 1.062 469 S CA -0.776 57.480 58.200 0.094 0.000 1.116 469 S CB -0.380 62.860 63.200 0.067 0.000 0.977 469 S HN 0.332 nan 8.310 nan 0.000 0.480 470 L N 6.614 127.875 121.223 0.063 0.000 2.427 470 L HA 0.483 4.824 4.340 0.002 0.000 0.264 470 L C -0.380 176.507 176.870 0.028 0.000 0.989 470 L CA -0.691 54.176 54.840 0.044 0.000 0.865 470 L CB 1.027 43.113 42.059 0.045 0.000 1.209 470 L HN 0.543 nan 8.230 nan 0.000 0.430 471 V N 0.839 120.767 119.914 0.023 0.000 2.495 471 V HA 0.636 4.758 4.120 0.002 0.000 0.298 471 V C 0.520 176.621 176.094 0.012 0.000 1.031 471 V CA -0.631 61.678 62.300 0.016 0.000 0.871 471 V CB 1.807 33.640 31.823 0.017 0.000 0.988 471 V HN 0.805 nan 8.190 nan 0.000 0.432 472 N N 0.523 119.228 118.700 0.008 0.000 2.747 472 N HA -0.137 4.604 4.740 0.002 0.000 0.249 472 N C -0.211 175.302 175.510 0.004 0.000 1.107 472 N CA 1.314 54.367 53.050 0.005 0.000 0.707 472 N CB -1.333 37.157 38.487 0.005 0.000 1.054 472 N HN 1.419 nan 8.380 nan 0.000 0.555 473 V N -4.960 114.957 119.914 0.005 0.000 3.141 473 V HA 1.061 5.183 4.120 0.002 0.000 0.312 473 V C 0.058 176.152 176.094 -0.000 0.000 1.157 473 V CA -0.224 62.078 62.300 0.004 0.000 1.041 473 V CB 2.379 34.207 31.823 0.007 0.000 1.071 473 V HN 0.375 nan 8.190 nan 0.000 0.441 474 A N 0.519 123.338 122.820 -0.002 0.000 2.515 474 A HA 0.852 5.173 4.320 0.002 0.000 0.299 474 A C 0.955 178.533 177.584 -0.010 0.000 1.179 474 A CA -0.041 51.991 52.037 -0.008 0.000 0.656 474 A CB 0.495 19.490 19.000 -0.007 0.000 1.306 474 A HN 2.005 nan 8.150 nan 0.000 0.459 475 G N 0.830 109.619 108.800 -0.018 0.000 2.440 475 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 475 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 475 G C 0.928 175.822 174.900 -0.010 0.000 1.154 475 G CA 1.559 46.646 45.100 -0.021 0.000 0.767 475 G HN 0.998 nan 8.290 nan 0.000 0.552 476 N N 1.269 119.966 118.700 -0.006 0.000 2.519 476 N HA -0.073 4.668 4.740 0.002 0.000 0.186 476 N C 1.152 176.665 175.510 0.005 0.000 1.062 476 N CA 1.295 54.347 53.050 0.002 0.000 0.910 476 N CB -0.423 38.068 38.487 0.007 0.000 0.958 476 N HN 0.266 nan 8.380 nan 0.000 0.445 477 D N 0.826 121.228 120.400 0.004 0.000 2.149 477 D HA 0.036 4.678 4.640 0.002 0.000 0.201 477 D C 1.970 178.277 176.300 0.011 0.000 0.972 477 D CA 0.576 54.579 54.000 0.005 0.000 0.835 477 D CB 0.220 41.022 40.800 0.004 0.000 0.966 477 D HN 0.365 nan 8.370 nan 0.000 0.476 478 I N 0.720 121.299 120.570 0.015 0.000 2.286 478 I HA -0.188 3.983 4.170 0.002 0.000 0.245 478 I C 2.459 178.596 176.117 0.033 0.000 1.104 478 I CA 0.483 61.800 61.300 0.028 0.000 1.397 478 I CB -0.117 37.898 38.000 0.025 0.000 1.072 478 I HN -0.153 nan 8.210 nan 0.000 0.417 479 V N 0.558 120.486 119.914 0.023 0.000 2.407 479 V HA -0.272 3.849 4.120 0.002 0.000 0.248 479 V C 2.150 178.259 176.094 0.024 0.000 1.055 479 V CA 1.694 64.009 62.300 0.025 0.000 1.049 479 V CB -0.726 31.107 31.823 0.017 0.000 0.662 479 V HN 0.504 nan 8.190 nan 0.000 0.455 480 Q N -0.132 119.678 119.800 0.016 0.000 2.444 480 Q HA 0.181 4.522 4.340 0.002 0.000 0.206 480 Q C 1.602 177.604 176.000 0.003 0.000 0.948 480 Q CA 0.610 56.418 55.803 0.009 0.000 0.946 480 Q CB 0.253 28.992 28.738 0.002 0.000 1.027 480 Q HN 0.754 nan 8.270 nan 0.000 0.513 481 G N 2.432 111.240 108.800 0.015 0.000 2.160 481 G HA2 -0.262 3.700 3.960 0.002 0.000 0.244 481 G HA3 -0.262 3.700 3.960 0.002 0.000 0.244 481 G C -0.077 174.803 174.900 -0.033 0.000 1.022 481 G CA 0.052 45.158 45.100 0.010 0.000 0.741 481 G HN 0.366 nan 8.290 nan 0.000 0.508 482 N N 0.665 119.354 118.700 -0.018 0.000 2.411 482 N HA 0.047 4.789 4.740 0.002 0.000 0.282 482 N C 1.687 177.173 175.510 -0.040 0.000 1.322 482 N CA 0.693 53.722 53.050 -0.036 0.000 0.943 482 N CB 0.212 38.693 38.487 -0.011 0.000 1.266 482 N HN 0.608 nan 8.380 nan 0.000 0.486 483 K N 3.124 123.437 120.400 -0.145 0.000 2.148 483 K HA -0.157 4.165 4.320 0.002 0.000 0.204 483 K C 1.612 178.212 176.600 -0.001 0.000 1.050 483 K CA 0.980 57.141 56.287 -0.209 0.000 0.942 483 K CB 0.209 32.303 32.500 -0.678 0.000 0.724 483 K HN 0.450 nan 8.250 nan 0.000 0.446 484 K N 1.112 121.498 120.400 -0.024 0.000 2.097 484 K HA -0.133 4.188 4.320 0.002 0.000 0.205 484 K C 2.103 178.724 176.600 0.035 0.000 1.050 484 K CA 0.794 57.090 56.287 0.015 0.000 0.938 484 K CB 0.010 32.507 32.500 -0.005 0.000 0.718 484 K HN 0.021 nan 8.250 nan 0.000 0.442 485 L N 0.941 122.181 121.223 0.027 0.000 2.095 485 L HA -0.002 4.339 4.340 0.002 0.000 0.204 485 L C 1.792 178.686 176.870 0.040 0.000 1.080 485 L CA 1.387 56.244 54.840 0.029 0.000 0.759 485 L CB -0.205 41.866 42.059 0.021 0.000 0.914 485 L HN 0.176 nan 8.230 nan 0.000 0.439 486 I N -0.659 119.956 120.570 0.075 0.000 2.226 486 I HA -0.319 3.852 4.170 0.002 0.000 0.245 486 I C 2.372 178.519 176.117 0.050 0.000 1.100 486 I CA 1.472 62.830 61.300 0.096 0.000 1.374 486 I CB -0.333 37.796 38.000 0.214 0.000 1.057 486 I HN 0.293 nan 8.210 nan 0.000 0.413 487 L N 0.193 121.484 121.223 0.112 0.000 2.056 487 L HA -0.092 4.249 4.340 0.002 0.000 0.207 487 L C 2.700 179.545 176.870 -0.042 0.000 1.078 487 L CA 1.452 56.317 54.840 0.041 0.000 0.749 487 L CB -1.144 41.030 42.059 0.192 0.000 0.901 487 L HN 0.298 nan 8.230 nan 0.000 0.433 488 G N 0.272 109.081 108.800 0.015 0.000 2.418 488 G HA2 -0.266 3.695 3.960 0.002 0.000 0.217 488 G HA3 -0.266 3.695 3.960 0.002 0.000 0.217 488 G C 1.581 176.454 174.900 -0.045 0.000 1.158 488 G CA 0.648 45.764 45.100 0.027 0.000 0.771 488 G HN 0.209 nan 8.290 nan 0.000 0.545 489 L N 0.352 121.534 121.223 -0.069 0.000 2.056 489 L HA 0.168 4.509 4.340 0.002 0.000 0.207 489 L C 2.655 179.416 176.870 -0.182 0.000 1.078 489 L CA 1.279 56.061 54.840 -0.097 0.000 0.749 489 L CB -0.415 41.634 42.059 -0.018 0.000 0.901 489 L HN 0.196 nan 8.230 nan 0.000 0.433 490 L N -1.615 119.457 121.223 -0.251 0.000 2.056 490 L HA -0.253 4.088 4.340 0.002 0.000 0.207 490 L C 2.481 179.030 176.870 -0.534 0.000 1.078 490 L CA 1.835 56.419 54.840 -0.428 0.000 0.749 490 L CB -0.850 40.733 42.059 -0.792 0.000 0.901 490 L HN 0.602 nan 8.230 nan 0.000 0.433 491 W N 1.349 122.259 121.300 -0.649 0.000 2.315 491 W HA -0.296 4.366 4.660 0.003 0.000 0.323 491 W C 2.260 178.590 176.519 -0.315 0.000 1.233 491 W CA 1.621 58.770 57.345 -0.327 0.000 1.267 491 W CB -0.313 29.058 29.460 -0.148 0.000 1.160 491 W HN 0.228 nan 8.180 nan 0.000 0.474 492 Q N 0.532 119.894 119.800 -0.730 0.000 2.181 492 Q HA -0.233 4.108 4.340 0.002 0.000 0.205 492 Q C 2.411 177.902 176.000 -0.848 0.000 0.980 492 Q CA 1.980 57.140 55.803 -1.072 0.000 0.862 492 Q CB -0.414 27.520 28.738 -1.340 0.000 0.905 492 Q HN 0.445 nan 8.270 nan 0.000 0.429 493 L N -0.234 120.702 121.223 -0.478 0.000 2.072 493 L HA -0.165 4.177 4.340 0.002 0.000 0.205 493 L C 2.515 179.370 176.870 -0.025 0.000 1.079 493 L CA 0.887 55.721 54.840 -0.010 0.000 0.752 493 L CB -0.307 41.859 42.059 0.178 0.000 0.906 493 L HN 0.359 nan 8.230 nan 0.000 0.436 494 M N -0.186 119.110 119.600 -0.506 0.000 2.086 494 M HA -0.257 4.224 4.480 0.002 0.000 0.261 494 M C 2.510 178.523 176.300 -0.479 0.000 1.067 494 M CA 1.752 56.568 55.300 -0.808 0.000 1.116 494 M CB -0.123 31.904 32.600 -0.955 0.000 1.348 494 M HN 0.087 nan 8.290 nan 0.000 0.407 495 R N -0.594 119.461 120.500 -0.743 0.000 2.092 495 R HA -0.183 4.159 4.340 0.002 0.000 0.231 495 R C 2.039 178.180 176.300 -0.265 0.000 1.119 495 R CA 1.728 57.425 56.100 -0.671 0.000 0.970 495 R CB -0.550 29.084 30.300 -1.109 0.000 0.864 495 R HN 0.455 nan 8.270 nan 0.000 0.440 496 F N 0.833 120.634 119.950 -0.248 0.000 2.102 496 F HA -0.220 4.308 4.527 0.002 0.000 0.298 496 F C 2.318 178.161 175.800 0.072 0.000 1.105 496 F CA 2.150 60.149 58.000 -0.000 0.000 1.239 496 F CB -0.464 38.676 39.000 0.235 0.000 0.991 496 F HN 0.153 nan 8.300 nan 0.000 0.474 497 H N -0.993 118.157 119.070 0.133 0.000 2.353 497 H HA -0.213 4.345 4.556 0.002 0.000 0.300 497 H C 2.209 177.476 175.328 -0.102 0.000 1.090 497 H CA 1.441 57.535 56.048 0.078 0.000 1.327 497 H CB 0.021 29.965 29.762 0.305 0.000 1.383 497 H HN 0.347 nan 8.280 nan 0.000 0.508 498 M N 0.768 120.276 119.600 -0.153 0.000 2.086 498 M HA -0.140 4.341 4.480 0.002 0.000 0.261 498 M C 2.130 178.260 176.300 -0.282 0.000 1.067 498 M CA 1.398 56.525 55.300 -0.288 0.000 1.116 498 M CB -0.356 32.105 32.600 -0.231 0.000 1.348 498 M HN 0.282 nan 8.290 nan 0.000 0.407 499 L N -0.709 120.365 121.223 -0.248 0.000 2.083 499 L HA -0.227 4.114 4.340 0.002 0.000 0.209 499 L C 2.586 179.300 176.870 -0.260 0.000 1.083 499 L CA 0.983 55.684 54.840 -0.232 0.000 0.752 499 L CB -1.008 40.919 42.059 -0.219 0.000 0.899 499 L HN 0.348 nan 8.230 nan 0.000 0.433 500 Q N 0.075 119.671 119.800 -0.339 0.000 2.084 500 Q HA -0.151 4.191 4.340 0.002 0.000 0.202 500 Q C 2.393 178.278 176.000 -0.192 0.000 0.978 500 Q CA 1.416 57.046 55.803 -0.289 0.000 0.844 500 Q CB -0.312 28.239 28.738 -0.311 0.000 0.898 500 Q HN 0.539 nan 8.270 nan 0.000 0.426 501 L N 0.139 121.209 121.223 -0.256 0.000 2.017 501 L HA -0.204 4.137 4.340 0.002 0.000 0.208 501 L C 2.491 179.298 176.870 -0.105 0.000 1.073 501 L CA 0.953 55.628 54.840 -0.276 0.000 0.745 501 L CB -0.551 41.100 42.059 -0.680 0.000 0.894 501 L HN 0.192 nan 8.230 nan 0.000 0.432 502 L N -0.202 120.940 121.223 -0.135 0.000 2.042 502 L HA -0.265 4.076 4.340 0.002 0.000 0.210 502 L C 2.703 179.528 176.870 -0.074 0.000 1.076 502 L CA 1.415 56.216 54.840 -0.065 0.000 0.749 502 L CB -0.507 41.479 42.059 -0.123 0.000 0.893 502 L HN 0.271 nan 8.230 nan 0.000 0.432 503 K N 0.242 120.585 120.400 -0.095 0.000 2.152 503 K HA -0.192 4.130 4.320 0.002 0.000 0.206 503 K C 2.160 178.725 176.600 -0.058 0.000 1.048 503 K CA 1.637 57.877 56.287 -0.079 0.000 0.933 503 K CB -0.032 32.410 32.500 -0.098 0.000 0.721 503 K HN 0.372 nan 8.250 nan 0.000 0.447 504 S N 0.001 115.670 115.700 -0.050 0.000 2.547 504 S HA -0.062 4.409 4.470 0.002 0.000 0.235 504 S C 1.458 176.036 174.600 -0.037 0.000 0.980 504 S CA 0.476 58.657 58.200 -0.032 0.000 0.941 504 S CB -0.037 63.155 63.200 -0.014 0.000 0.763 504 S HN 0.168 nan 8.310 nan 0.000 0.532 505 L N 1.031 122.223 121.223 -0.052 0.000 2.558 505 L HA 0.358 4.699 4.340 0.002 0.000 0.225 505 L C 1.441 178.274 176.870 -0.062 0.000 1.128 505 L CA 0.311 55.102 54.840 -0.081 0.000 0.868 505 L CB -0.623 41.357 42.059 -0.131 0.000 1.006 505 L HN 0.207 nan 8.230 nan 0.000 0.454 506 R N -0.031 120.441 120.500 -0.047 0.000 2.944 506 R HA 0.405 4.746 4.340 0.002 0.000 0.279 506 R C 1.107 177.392 176.300 -0.026 0.000 1.048 506 R CA 0.591 56.671 56.100 -0.033 0.000 1.196 506 R CB -0.306 29.978 30.300 -0.027 0.000 1.134 506 R HN 0.324 nan 8.270 nan 0.000 0.525 514 M N 1.940 121.524 119.600 -0.028 0.000 2.232 514 M HA 0.322 4.804 4.480 0.002 0.000 0.321 514 M C 0.650 176.952 176.300 0.003 0.000 1.101 514 M CA 0.636 55.924 55.300 -0.019 0.000 1.181 514 M CB 0.526 33.093 32.600 -0.054 0.000 1.432 514 M HN 0.483 nan 8.290 nan 0.000 0.457 515 T N -2.693 111.879 114.554 0.031 0.000 2.864 515 T HA 0.401 4.752 4.350 0.002 0.000 0.299 515 T C 0.251 175.009 174.700 0.098 0.000 1.166 515 T CA -0.888 61.247 62.100 0.058 0.000 1.007 515 T CB 1.478 70.385 68.868 0.065 0.000 1.219 515 T HN 0.471 nan 8.240 nan 0.000 0.506 516 D N 0.873 121.353 120.400 0.134 0.000 2.144 516 D HA -0.010 4.631 4.640 0.002 0.000 0.199 516 D C 2.321 178.794 176.300 0.288 0.000 0.984 516 D CA 1.768 55.909 54.000 0.234 0.000 0.834 516 D CB -0.698 40.262 40.800 0.267 0.000 0.955 516 D HN 0.757 nan 8.370 nan 0.000 0.465 517 A N 1.155 124.080 122.820 0.175 0.000 1.933 517 A HA -0.193 4.128 4.320 0.002 0.000 0.218 517 A C 1.739 179.402 177.584 0.132 0.000 1.175 517 A CA 1.631 53.740 52.037 0.120 0.000 0.628 517 A CB -0.345 18.699 19.000 0.073 0.000 0.814 517 A HN 0.047 nan 8.150 nan 0.000 0.444 518 D N 0.011 120.493 120.400 0.137 0.000 2.178 518 D HA -0.091 4.550 4.640 0.002 0.000 0.202 518 D C 1.832 178.265 176.300 0.221 0.000 0.974 518 D CA 1.078 55.163 54.000 0.143 0.000 0.841 518 D CB -0.265 40.595 40.800 0.099 0.000 0.953 518 D HN 0.572 nan 8.370 nan 0.000 0.478 519 I N 0.715 121.444 120.570 0.266 0.000 2.286 519 I HA -0.168 4.004 4.170 0.002 0.000 0.245 519 I C 2.419 178.855 176.117 0.531 0.000 1.104 519 I CA 0.316 61.847 61.300 0.385 0.000 1.397 519 I CB -0.072 38.141 38.000 0.354 0.000 1.072 519 I HN 0.039 nan 8.210 nan 0.000 0.417 520 L N 0.502 121.960 121.223 0.391 0.000 2.046 520 L HA -0.212 4.129 4.340 0.002 0.000 0.208 520 L C 2.616 179.538 176.870 0.087 0.000 1.077 520 L CA 2.128 56.979 54.840 0.019 0.000 0.747 520 L CB -0.821 41.055 42.059 -0.305 0.000 0.896 520 L HN 0.251 nan 8.230 nan 0.000 0.432 521 S N -1.003 114.772 115.700 0.125 0.000 2.368 521 S HA -0.276 4.195 4.470 0.002 0.000 0.225 521 S C 1.834 176.526 174.600 0.154 0.000 1.030 521 S CA 1.580 59.843 58.200 0.105 0.000 0.999 521 S CB -0.646 62.615 63.200 0.102 0.000 0.844 521 S HN 0.626 nan 8.310 nan 0.000 0.459 522 W N 2.112 123.464 121.300 0.086 0.000 2.335 522 W HA -0.089 4.573 4.660 0.003 0.000 0.311 522 W C 2.403 178.989 176.519 0.113 0.000 1.213 522 W CA 1.870 59.269 57.345 0.089 0.000 1.274 522 W CB -0.871 28.646 29.460 0.096 0.000 1.148 522 W HN 0.358 nan 8.180 nan 0.000 0.498 523 A N 0.777 123.742 122.820 0.242 0.000 1.858 523 A HA -0.270 4.051 4.320 0.002 0.000 0.216 523 A C 1.968 179.550 177.584 -0.004 0.000 1.190 523 A CA 2.032 54.108 52.037 0.064 0.000 0.617 523 A CB -1.192 18.110 19.000 0.503 0.000 0.827 523 A HN 0.455 nan 8.150 nan 0.000 0.443 524 N N -0.585 118.183 118.700 0.114 0.000 2.084 524 N HA -0.175 4.567 4.740 0.002 0.000 0.190 524 N C 1.929 177.418 175.510 -0.036 0.000 1.030 524 N CA 1.576 54.684 53.050 0.097 0.000 0.849 524 N CB -0.431 38.071 38.487 0.025 0.000 1.012 524 N HN 0.622 nan 8.380 nan 0.000 0.423 525 R N 1.239 121.674 120.500 -0.109 0.000 2.081 525 R HA -0.107 4.234 4.340 0.002 0.000 0.235 525 R C 1.996 178.148 176.300 -0.247 0.000 1.131 525 R CA 1.387 57.400 56.100 -0.146 0.000 0.960 525 R CB -0.015 30.212 30.300 -0.122 0.000 0.856 525 R HN -0.063 nan 8.270 nan 0.000 0.436 526 K N 0.068 120.185 120.400 -0.473 0.000 2.097 526 K HA -0.072 4.249 4.320 0.002 0.000 0.206 526 K C 1.700 178.108 176.600 -0.320 0.000 1.049 526 K CA 1.548 57.505 56.287 -0.550 0.000 0.933 526 K CB -0.207 31.639 32.500 -1.091 0.000 0.717 526 K HN 0.092 nan 8.250 nan 0.000 0.442 527 V N 0.722 120.487 119.914 -0.249 0.000 2.453 527 V HA -0.105 4.016 4.120 0.002 0.000 0.247 527 V C 2.226 178.284 176.094 -0.061 0.000 1.048 527 V CA 1.649 63.867 62.300 -0.135 0.000 1.049 527 V CB -0.448 31.306 31.823 -0.113 0.000 0.672 527 V HN 0.291 nan 8.190 nan 0.000 0.457 528 R N 0.471 120.933 120.500 -0.063 0.000 2.241 528 R HA -0.122 4.220 4.340 0.002 0.000 0.224 528 R C 2.316 178.587 176.300 -0.049 0.000 1.101 528 R CA 1.635 57.712 56.100 -0.038 0.000 0.995 528 R CB -0.419 29.859 30.300 -0.036 0.000 0.870 528 R HN 0.754 nan 8.270 nan 0.000 0.463 529 T N -2.314 112.191 114.554 -0.082 0.000 3.085 529 T HA 0.016 4.368 4.350 0.002 0.000 0.263 529 T C 1.598 176.251 174.700 -0.079 0.000 1.127 529 T CA 0.510 62.560 62.100 -0.083 0.000 1.103 529 T CB 0.170 68.971 68.868 -0.111 0.000 0.921 529 T HN -0.040 nan 8.240 nan 0.000 0.510 530 M N 0.695 120.258 119.600 -0.062 0.000 2.495 530 M HA 0.359 4.840 4.480 0.002 0.000 0.237 530 M C 1.932 178.268 176.300 0.060 0.000 1.131 530 M CA 0.590 55.868 55.300 -0.038 0.000 1.032 530 M CB -0.498 32.089 32.600 -0.021 0.000 1.513 530 M HN 0.636 nan 8.290 nan 0.000 0.488 531 G N 0.908 109.725 108.800 0.028 0.000 2.175 531 G HA2 -0.200 3.761 3.960 0.002 0.000 0.244 531 G HA3 -0.200 3.761 3.960 0.002 0.000 0.244 531 G C 0.201 175.119 174.900 0.030 0.000 0.982 531 G CA -0.227 44.889 45.100 0.028 0.000 0.641 531 G HN 0.327 nan 8.290 nan 0.000 0.527 532 R N 0.184 120.714 120.500 0.050 0.000 2.490 532 R HA 0.555 4.897 4.340 0.002 0.000 0.278 532 R C 0.930 177.246 176.300 0.026 0.000 1.069 532 R CA -0.532 55.588 56.100 0.033 0.000 1.080 532 R CB 0.798 31.131 30.300 0.055 0.000 1.030 532 R HN 0.077 nan 8.270 nan 0.000 0.491 533 K N 1.475 121.887 120.400 0.019 0.000 2.354 533 K HA 0.158 4.479 4.320 0.002 0.000 0.194 533 K C 0.641 177.264 176.600 0.039 0.000 1.038 533 K CA 0.065 56.364 56.287 0.020 0.000 1.052 533 K CB 0.010 32.512 32.500 0.003 0.000 0.861 533 K HN 0.510 nan 8.250 nan 0.000 0.535 534 L N 0.851 122.114 121.223 0.067 0.000 2.499 534 L HA 0.130 4.471 4.340 0.002 0.000 0.273 534 L C -0.125 176.845 176.870 0.166 0.000 1.195 534 L CA 0.148 55.050 54.840 0.104 0.000 0.882 534 L CB 0.310 42.461 42.059 0.153 0.000 1.133 534 L HN -0.118 nan 8.230 nan 0.000 0.483 535 Q N 4.774 124.599 119.800 0.041 0.000 2.683 535 Q HA 0.689 5.030 4.340 0.002 0.000 0.302 535 Q C -0.776 175.032 176.000 -0.320 0.000 1.042 535 Q CA -0.745 55.023 55.803 -0.059 0.000 0.773 535 Q CB 3.142 31.852 28.738 -0.047 0.000 1.508 535 Q HN 0.887 nan 8.270 nan 0.000 0.459 536 I N -3.073 117.217 120.570 -0.466 0.000 2.730 536 I HA 0.450 4.621 4.170 0.002 0.000 0.298 536 I C 0.260 176.175 176.117 -0.337 0.000 1.089 536 I CA -0.751 60.252 61.300 -0.494 0.000 1.041 536 I CB 2.254 39.781 38.000 -0.788 0.000 1.235 536 I HN 0.545 nan 8.210 nan 0.000 0.423 537 E N 2.270 122.314 120.200 -0.259 0.000 2.318 537 E HA 0.076 4.427 4.350 0.002 0.000 0.193 537 E C 0.080 176.542 176.600 -0.229 0.000 0.998 537 E CA 0.589 56.871 56.400 -0.197 0.000 0.859 537 E CB 0.365 29.985 29.700 -0.133 0.000 0.812 537 E HN 0.845 nan 8.360 nan 0.000 0.492 538 S N -1.504 114.020 115.700 -0.293 0.000 2.643 538 S HA 0.193 4.664 4.470 0.002 0.000 0.266 538 S C -0.461 173.938 174.600 -0.335 0.000 1.130 538 S CA -0.844 57.159 58.200 -0.327 0.000 0.817 538 S CB -0.161 62.955 63.200 -0.140 0.000 1.107 538 S HN -0.012 nan 8.310 nan 0.000 0.471 539 F N 1.182 121.119 119.950 -0.020 0.000 2.769 539 F HA 0.439 4.968 4.527 0.002 0.000 0.304 539 F C 1.999 177.801 175.800 0.004 0.000 1.158 539 F CA 0.167 58.170 58.000 0.004 0.000 1.398 539 F CB -0.029 39.010 39.000 0.066 0.000 1.094 539 F HN 0.685 nan 8.300 nan 0.000 0.553 540 K N -0.036 120.422 120.400 0.096 0.000 2.373 540 K HA 0.009 4.330 4.320 0.002 0.000 0.200 540 K C 0.117 176.723 176.600 0.010 0.000 1.054 540 K CA -0.072 56.250 56.287 0.057 0.000 1.065 540 K CB 0.239 32.761 32.500 0.037 0.000 0.886 540 K HN -0.085 nan 8.250 nan 0.000 0.546 541 D N 2.597 122.975 120.400 -0.036 0.000 2.581 541 D HA -0.073 4.569 4.640 0.002 0.000 0.238 541 D C 0.486 176.765 176.300 -0.035 0.000 1.145 541 D CA 0.643 54.600 54.000 -0.071 0.000 0.866 541 D CB 0.995 41.700 40.800 -0.159 0.000 1.151 541 D HN 0.160 nan 8.370 nan 0.000 0.500 542 K N 1.469 121.855 120.400 -0.023 0.000 2.103 542 K HA -0.178 4.143 4.320 0.002 0.000 0.207 542 K C 1.989 178.592 176.600 0.005 0.000 1.048 542 K CA 1.501 57.787 56.287 -0.002 0.000 0.930 542 K CB -0.145 32.353 32.500 -0.004 0.000 0.716 542 K HN 0.450 nan 8.250 nan 0.000 0.444 543 S N 1.377 117.068 115.700 -0.016 0.000 2.469 543 S HA -0.083 4.388 4.470 0.002 0.000 0.238 543 S C 1.898 176.513 174.600 0.025 0.000 0.998 543 S CA 0.734 58.932 58.200 -0.003 0.000 0.957 543 S CB -0.556 62.627 63.200 -0.028 0.000 0.764 543 S HN 0.201 nan 8.310 nan 0.000 0.514 544 L N 2.344 123.577 121.223 0.017 0.000 2.127 544 L HA -0.136 4.205 4.340 0.002 0.000 0.211 544 L C 3.001 179.971 176.870 0.167 0.000 1.089 544 L CA 1.399 56.286 54.840 0.080 0.000 0.757 544 L CB -0.966 41.145 42.059 0.088 0.000 0.899 544 L HN 0.585 nan 8.230 nan 0.000 0.434 545 S N -0.762 115.010 115.700 0.121 0.000 2.420 545 S HA -0.228 4.243 4.470 0.002 0.000 0.237 545 S C 2.109 176.784 174.600 0.124 0.000 1.023 545 S CA 1.355 59.626 58.200 0.118 0.000 0.991 545 S CB -0.687 62.558 63.200 0.076 0.000 0.792 545 S HN 0.604 nan 8.310 nan 0.000 0.488 546 S N 1.231 117.005 115.700 0.122 0.000 2.402 546 S HA 0.262 4.733 4.470 0.002 0.000 0.229 546 S C 1.943 176.640 174.600 0.162 0.000 1.021 546 S CA 1.054 59.326 58.200 0.121 0.000 0.974 546 S CB -1.187 62.078 63.200 0.108 0.000 0.800 546 S HN 1.620 nan 8.310 nan 0.000 0.484 547 G N 0.923 109.860 108.800 0.228 0.000 2.176 547 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 547 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 547 G C 0.664 175.742 174.900 0.296 0.000 0.979 547 G CA 0.419 45.698 45.100 0.298 0.000 0.641 547 G HN 0.512 nan 8.290 nan 0.000 0.530 548 L N -0.931 120.445 121.223 0.256 0.000 2.056 548 L HA 0.083 4.424 4.340 0.002 0.000 0.207 548 L C 2.475 179.519 176.870 0.290 0.000 1.078 548 L CA 1.772 56.773 54.840 0.268 0.000 0.749 548 L CB -0.513 41.673 42.059 0.211 0.000 0.901 548 L HN 0.297 nan 8.230 nan 0.000 0.433 549 F N 0.568 120.581 119.950 0.106 0.000 2.069 549 F HA -0.255 4.274 4.527 0.002 0.000 0.298 549 F C 2.250 178.093 175.800 0.073 0.000 1.113 549 F CA 1.486 59.500 58.000 0.024 0.000 1.214 549 F CB -0.524 38.395 39.000 -0.136 0.000 0.978 549 F HN -0.143 nan 8.300 nan 0.000 0.474 550 F N 0.263 120.309 119.950 0.160 0.000 2.095 550 F HA -0.270 4.258 4.527 0.002 0.000 0.298 550 F C 2.318 178.120 175.800 0.004 0.000 1.104 550 F CA 1.465 59.498 58.000 0.055 0.000 1.232 550 F CB -0.707 38.369 39.000 0.126 0.000 0.987 550 F HN -0.053 nan 8.300 nan 0.000 0.475 551 L N -0.404 120.966 121.223 0.244 0.000 2.131 551 L HA -0.244 4.097 4.340 0.002 0.000 0.210 551 L C 2.200 179.246 176.870 0.293 0.000 1.092 551 L CA 0.990 55.896 54.840 0.110 0.000 0.759 551 L CB -0.628 41.405 42.059 -0.043 0.000 0.903 551 L HN 0.220 nan 8.230 nan 0.000 0.435 552 N N -0.031 118.884 118.700 0.358 0.000 2.171 552 N HA -0.144 4.597 4.740 0.002 0.000 0.184 552 N C 1.855 177.508 175.510 0.239 0.000 1.021 552 N CA 1.024 54.325 53.050 0.418 0.000 0.854 552 N CB -0.037 38.556 38.487 0.176 0.000 0.994 552 N HN 0.169 nan 8.380 nan 0.000 0.426 553 L N 1.757 122.937 121.223 -0.073 0.000 2.017 553 L HA -0.049 4.292 4.340 0.002 0.000 0.208 553 L C 2.130 179.039 176.870 0.065 0.000 1.073 553 L CA 1.295 56.055 54.840 -0.133 0.000 0.745 553 L CB -0.670 41.224 42.059 -0.277 0.000 0.894 553 L HN 0.102 nan 8.230 nan 0.000 0.432 554 L N -2.048 119.258 121.223 0.138 0.000 2.083 554 L HA -0.237 4.104 4.340 0.002 0.000 0.209 554 L C 2.376 179.348 176.870 0.170 0.000 1.083 554 L CA 1.547 56.467 54.840 0.134 0.000 0.752 554 L CB -0.694 41.407 42.059 0.070 0.000 0.899 554 L HN 0.541 nan 8.230 nan 0.000 0.433 555 W N 0.769 122.119 121.300 0.082 0.000 2.388 555 W HA -0.178 4.483 4.660 0.002 0.000 0.294 555 W C 2.451 179.033 176.519 0.105 0.000 1.212 555 W CA 1.464 58.907 57.345 0.164 0.000 1.271 555 W CB -0.193 29.542 29.460 0.459 0.000 1.126 555 W HN 0.097 nan 8.180 nan 0.000 0.535 556 A N -0.107 122.716 122.820 0.004 0.000 1.902 556 A HA -0.166 4.155 4.320 0.002 0.000 0.217 556 A C 2.066 179.536 177.584 -0.190 0.000 1.181 556 A CA 2.411 54.309 52.037 -0.232 0.000 0.623 556 A CB -1.201 17.720 19.000 -0.131 0.000 0.818 556 A HN 0.166 nan 8.150 nan 0.000 0.443 557 V N -0.555 119.329 119.914 -0.051 0.000 2.261 557 V HA -0.095 4.026 4.120 0.002 0.000 0.246 557 V C 1.143 177.214 176.094 -0.039 0.000 1.047 557 V CA 2.036 64.346 62.300 0.015 0.000 1.015 557 V CB -0.469 31.431 31.823 0.128 0.000 0.642 557 V HN 0.692 nan 8.190 nan 0.000 0.446 558 E N -0.600 119.570 120.200 -0.050 0.000 2.642 558 E HA 0.234 4.585 4.350 0.002 0.000 0.284 558 E C -1.968 174.600 176.600 -0.052 0.000 1.039 558 E CA -1.656 54.704 56.400 -0.067 0.000 0.777 558 E CB 1.503 31.184 29.700 -0.031 0.000 1.473 558 E HN 0.112 nan 8.360 nan 0.000 0.388 559 P HA -0.214 nan 4.420 nan 0.000 0.220 559 P C 0.591 177.998 177.300 0.178 0.000 1.144 559 P CA 0.922 64.002 63.100 -0.032 0.000 0.800 559 P CB 0.289 31.822 31.700 -0.278 0.000 0.772 560 R N 0.120 120.657 120.500 0.060 0.000 2.280 560 R HA 0.003 4.344 4.340 0.002 0.000 0.207 560 R C 1.994 178.326 176.300 0.055 0.000 1.043 560 R CA 1.107 57.244 56.100 0.061 0.000 1.006 560 R CB -0.561 29.741 30.300 0.005 0.000 0.885 560 R HN 0.260 nan 8.270 nan 0.000 0.467 561 V N -3.113 116.826 119.914 0.041 0.000 3.647 561 V HA 0.216 4.337 4.120 0.002 0.000 0.279 561 V C 0.470 176.548 176.094 -0.027 0.000 1.314 561 V CA -0.130 62.166 62.300 -0.006 0.000 1.125 561 V CB 0.627 32.420 31.823 -0.050 0.000 0.907 561 V HN -0.163 nan 8.190 nan 0.000 0.434 562 V N 2.238 122.175 119.914 0.039 0.000 2.376 562 V HA 0.390 4.511 4.120 0.002 0.000 0.287 562 V C -0.413 175.629 176.094 -0.087 0.000 1.015 562 V CA -0.448 61.806 62.300 -0.076 0.000 0.834 562 V CB 1.053 32.765 31.823 -0.185 0.000 1.001 562 V HN 0.564 nan 8.190 nan 0.000 0.428 563 N N 3.262 121.945 118.700 -0.028 0.000 2.462 563 N HA 0.216 4.957 4.740 0.002 0.000 0.242 563 N C 0.345 175.757 175.510 -0.163 0.000 1.010 563 N CA -0.545 52.490 53.050 -0.025 0.000 0.939 563 N CB 0.652 39.150 38.487 0.017 0.000 1.127 563 N HN 0.679 nan 8.380 nan 0.000 0.509 564 W N 2.315 123.608 121.300 -0.011 0.000 2.525 564 W HA 0.018 4.679 4.660 0.002 0.000 0.259 564 W C 1.591 178.061 176.519 -0.080 0.000 1.253 564 W CA -0.209 57.093 57.345 -0.071 0.000 1.262 564 W CB 0.006 29.373 29.460 -0.155 0.000 1.122 564 W HN 0.603 nan 8.180 nan 0.000 0.607 565 N N 0.179 118.929 118.700 0.083 0.000 2.309 565 N HA -0.074 4.667 4.740 0.002 0.000 0.182 565 N C 1.543 177.017 175.510 -0.059 0.000 1.018 565 N CA 1.067 54.130 53.050 0.022 0.000 0.876 565 N CB -0.495 37.997 38.487 0.008 0.000 0.972 565 N HN 0.238 nan 8.380 nan 0.000 0.434 566 L N 0.010 121.140 121.223 -0.156 0.000 2.418 566 L HA 0.112 4.453 4.340 0.002 0.000 0.218 566 L C 0.372 177.031 176.870 -0.352 0.000 1.125 566 L CA 0.101 54.752 54.840 -0.315 0.000 0.835 566 L CB -0.005 41.724 42.059 -0.550 0.000 0.953 566 L HN -0.160 nan 8.230 nan 0.000 0.454 567 V N 0.182 119.959 119.914 -0.227 0.000 2.732 567 V HA 0.227 4.348 4.120 0.002 0.000 0.297 567 V C 0.659 176.746 176.094 -0.012 0.000 1.060 567 V CA -0.276 61.952 62.300 -0.120 0.000 1.038 567 V CB 1.346 33.138 31.823 -0.050 0.000 1.003 567 V HN 0.361 nan 8.190 nan 0.000 0.481 568 T N 1.534 116.094 114.554 0.010 0.000 2.841 568 T HA 0.566 4.917 4.350 0.002 0.000 0.276 568 T C -0.376 174.362 174.700 0.064 0.000 1.003 568 T CA -1.001 61.115 62.100 0.027 0.000 0.995 568 T CB 1.430 70.302 68.868 0.006 0.000 1.260 568 T HN 0.484 nan 8.240 nan 0.000 0.581 569 K N -0.342 120.088 120.400 0.050 0.000 2.154 569 K HA 0.502 4.823 4.320 0.002 0.000 0.264 569 K C 0.729 177.364 176.600 0.059 0.000 1.008 569 K CA -0.438 55.883 56.287 0.057 0.000 0.937 569 K CB 0.640 33.163 32.500 0.037 0.000 1.002 569 K HN 0.804 nan 8.250 nan 0.000 0.469 570 G N 2.061 110.902 108.800 0.069 0.000 3.860 570 G HA2 0.046 4.008 3.960 0.002 0.000 0.269 570 G HA3 0.046 4.008 3.960 0.002 0.000 0.269 570 G C 0.116 175.047 174.900 0.052 0.000 1.112 570 G CA -0.183 44.959 45.100 0.070 0.000 1.674 570 G HN 0.671 nan 8.290 nan 0.000 0.628 571 E N 0.119 120.343 120.200 0.040 0.000 2.175 571 E HA 0.030 4.381 4.350 0.002 0.000 0.193 571 E C 1.436 178.052 176.600 0.027 0.000 0.962 571 E CA 0.293 56.711 56.400 0.030 0.000 0.981 571 E CB -0.032 29.682 29.700 0.023 0.000 1.093 571 E HN 0.416 nan 8.360 nan 0.000 0.483 572 T N 0.291 114.858 114.554 0.023 0.000 2.856 572 T HA 0.003 4.354 4.350 0.002 0.000 0.306 572 T C 0.663 175.377 174.700 0.023 0.000 1.062 572 T CA -0.438 61.674 62.100 0.019 0.000 1.083 572 T CB 0.761 69.638 68.868 0.015 0.000 0.984 572 T HN -0.074 nan 8.240 nan 0.000 0.542 573 D N 1.498 121.910 120.400 0.020 0.000 2.218 573 D HA -0.091 4.550 4.640 0.002 0.000 0.204 573 D C 1.294 177.606 176.300 0.021 0.000 0.976 573 D CA 1.376 55.389 54.000 0.022 0.000 0.853 573 D CB -0.092 40.719 40.800 0.018 0.000 0.939 573 D HN 0.702 nan 8.370 nan 0.000 0.481 574 D N 0.860 121.270 120.400 0.017 0.000 2.123 574 D HA -0.078 4.563 4.640 0.002 0.000 0.200 574 D C 1.962 178.271 176.300 0.015 0.000 0.976 574 D CA 0.689 54.697 54.000 0.013 0.000 0.831 574 D CB -0.086 40.720 40.800 0.009 0.000 0.974 574 D HN 0.263 nan 8.370 nan 0.000 0.469 575 E N 0.714 120.925 120.200 0.017 0.000 2.077 575 E HA -0.161 4.191 4.350 0.002 0.000 0.193 575 E C 1.883 178.502 176.600 0.033 0.000 0.989 575 E CA 0.844 57.256 56.400 0.020 0.000 0.800 575 E CB 0.016 29.730 29.700 0.023 0.000 0.746 575 E HN 0.260 nan 8.360 nan 0.000 0.452 576 K N 0.491 120.915 120.400 0.040 0.000 2.025 576 K HA -0.081 4.240 4.320 0.002 0.000 0.207 576 K C 2.284 178.913 176.600 0.049 0.000 1.049 576 K CA 0.531 56.851 56.287 0.054 0.000 0.933 576 K CB -0.072 32.461 32.500 0.055 0.000 0.714 576 K HN -0.083 nan 8.250 nan 0.000 0.438 577 R N 1.327 121.848 120.500 0.035 0.000 2.091 577 R HA -0.135 4.206 4.340 0.002 0.000 0.238 577 R C 2.237 178.554 176.300 0.028 0.000 1.136 577 R CA 1.201 57.318 56.100 0.028 0.000 0.959 577 R CB -0.666 29.646 30.300 0.020 0.000 0.856 577 R HN 0.163 nan 8.270 nan 0.000 0.437 578 L N 1.478 122.715 121.223 0.024 0.000 2.056 578 L HA -0.125 4.216 4.340 0.002 0.000 0.207 578 L C 1.637 178.532 176.870 0.043 0.000 1.078 578 L CA 1.782 56.632 54.840 0.016 0.000 0.749 578 L CB -0.690 41.364 42.059 -0.009 0.000 0.901 578 L HN 0.101 nan 8.230 nan 0.000 0.433 579 N N 0.083 118.818 118.700 0.059 0.000 2.106 579 N HA -0.109 4.633 4.740 0.002 0.000 0.188 579 N C 1.870 177.447 175.510 0.112 0.000 1.029 579 N CA 1.527 54.641 53.050 0.108 0.000 0.848 579 N CB -0.630 37.923 38.487 0.111 0.000 1.007 579 N HN 0.459 nan 8.380 nan 0.000 0.423 580 A N 0.646 123.508 122.820 0.071 0.000 1.884 580 A HA -0.200 4.122 4.320 0.002 0.000 0.219 580 A C 2.353 179.939 177.584 0.003 0.000 1.197 580 A CA 2.473 54.526 52.037 0.027 0.000 0.637 580 A CB -1.343 17.670 19.000 0.023 0.000 0.827 580 A HN 0.357 nan 8.150 nan 0.000 0.450 581 T N -1.864 112.707 114.554 0.028 0.000 2.833 581 T HA -0.148 4.204 4.350 0.002 0.000 0.269 581 T C 1.774 176.506 174.700 0.053 0.000 1.054 581 T CA 1.614 63.727 62.100 0.022 0.000 1.135 581 T CB -0.356 68.529 68.868 0.029 0.000 0.869 581 T HN 0.549 nan 8.240 nan 0.000 0.466 582 Y N 1.429 121.689 120.300 -0.067 0.000 2.220 582 Y HA 0.063 4.615 4.550 0.002 0.000 0.291 582 Y C 1.950 177.793 175.900 -0.096 0.000 1.129 582 Y CA 0.215 58.265 58.100 -0.083 0.000 1.161 582 Y CB -0.540 37.865 38.460 -0.092 0.000 0.997 582 Y HN 0.172 nan 8.280 nan 0.000 0.522 583 I N -1.162 119.333 120.570 -0.125 0.000 2.163 583 I HA -0.327 3.844 4.170 0.002 0.000 0.243 583 I C 2.242 178.213 176.117 -0.243 0.000 1.085 583 I CA 1.457 62.623 61.300 -0.223 0.000 1.347 583 I CB -0.611 37.292 38.000 -0.161 0.000 1.044 583 I HN 0.018 nan 8.210 nan 0.000 0.408 584 V N 0.073 119.874 119.914 -0.188 0.000 2.392 584 V HA -0.282 3.839 4.120 0.002 0.000 0.249 584 V C 2.466 178.457 176.094 -0.171 0.000 1.059 584 V CA 2.183 64.377 62.300 -0.177 0.000 1.051 584 V CB -0.531 31.214 31.823 -0.129 0.000 0.658 584 V HN 0.377 nan 8.190 nan 0.000 0.455 585 S N -0.486 115.115 115.700 -0.165 0.000 2.395 585 S HA -0.092 4.379 4.470 0.002 0.000 0.225 585 S C 1.985 176.457 174.600 -0.213 0.000 1.027 585 S CA 1.184 59.290 58.200 -0.156 0.000 0.965 585 S CB 0.070 63.211 63.200 -0.098 0.000 0.812 585 S HN 0.393 nan 8.310 nan 0.000 0.482 586 V N 2.190 121.907 119.914 -0.328 0.000 2.358 586 V HA -0.155 3.966 4.120 0.002 0.000 0.246 586 V C 2.650 178.610 176.094 -0.223 0.000 1.047 586 V CA 1.622 63.718 62.300 -0.340 0.000 1.035 586 V CB -1.201 30.306 31.823 -0.527 0.000 0.658 586 V HN 0.517 nan 8.190 nan 0.000 0.452 587 A N 0.104 122.803 122.820 -0.202 0.000 1.908 587 A HA -0.239 4.083 4.320 0.002 0.000 0.218 587 A C 2.380 179.871 177.584 -0.155 0.000 1.181 587 A CA 1.904 53.856 52.037 -0.141 0.000 0.627 587 A CB -0.493 18.426 19.000 -0.134 0.000 0.818 587 A HN 0.510 nan 8.150 nan 0.000 0.445 588 R N -0.722 119.675 120.500 -0.173 0.000 2.148 588 R HA -0.063 4.278 4.340 0.002 0.000 0.227 588 R C 2.254 178.443 176.300 -0.185 0.000 1.103 588 R CA 1.358 57.351 56.100 -0.178 0.000 0.983 588 R CB -0.198 30.008 30.300 -0.157 0.000 0.874 588 R HN 0.584 nan 8.270 nan 0.000 0.451 589 K N 0.967 121.265 120.400 -0.170 0.000 2.148 589 K HA -0.084 4.238 4.320 0.002 0.000 0.204 589 K C 1.804 178.300 176.600 -0.173 0.000 1.050 589 K CA 0.952 57.147 56.287 -0.153 0.000 0.942 589 K CB 0.104 32.520 32.500 -0.140 0.000 0.724 589 K HN 0.157 nan 8.250 nan 0.000 0.446 590 L N -1.278 119.827 121.223 -0.197 0.000 2.179 590 L HA 0.028 4.369 4.340 0.002 0.000 0.208 590 L C 1.422 178.005 176.870 -0.479 0.000 1.096 590 L CA 1.130 55.834 54.840 -0.226 0.000 0.779 590 L CB 0.188 42.169 42.059 -0.130 0.000 0.922 590 L HN 0.612 nan 8.230 nan 0.000 0.443 591 G N -2.026 106.431 108.800 -0.572 0.000 2.370 591 G HA2 -0.172 3.790 3.960 0.002 0.000 0.174 591 G HA3 -0.172 3.790 3.960 0.002 0.000 0.174 591 G C 0.086 174.546 174.900 -0.733 0.000 1.002 591 G CA -0.366 44.144 45.100 -0.985 0.000 0.730 591 G HN 0.179 nan 8.290 nan 0.000 0.497 592 C N 2.106 121.217 119.300 -0.315 0.000 2.657 592 C HA 0.574 5.035 4.460 0.002 0.000 0.404 592 C C 1.518 176.480 174.990 -0.047 0.000 1.369 592 C CA 0.606 59.658 59.018 0.057 0.000 1.665 592 C CB 0.271 28.041 27.740 0.051 0.000 2.453 592 C HN 0.511 nan 8.230 nan 0.000 0.599 593 S N 3.523 119.244 115.700 0.036 0.000 3.940 593 S HA 0.396 4.867 4.470 0.002 0.000 0.210 593 S C 0.049 174.381 174.600 -0.446 0.000 1.419 593 S CA -0.520 57.589 58.200 -0.153 0.000 0.912 593 S CB -0.781 62.470 63.200 0.084 0.000 1.489 593 S HN 0.678 nan 8.310 nan 0.000 0.469 594 V N 1.383 120.951 119.914 -0.577 0.000 2.834 594 V HA 0.718 4.840 4.120 0.002 0.000 0.313 594 V C -0.152 175.372 176.094 -0.950 0.000 1.060 594 V CA -0.742 61.211 62.300 -0.578 0.000 0.989 594 V CB 1.051 32.720 31.823 -0.257 0.000 1.041 594 V HN 0.565 nan 8.190 nan 0.000 0.459 595 F N 1.789 121.737 119.950 -0.003 0.000 2.817 595 F HA 0.439 4.967 4.527 0.002 0.000 0.319 595 F C 0.473 176.235 175.800 -0.063 0.000 1.136 595 F CA -0.578 57.410 58.000 -0.020 0.000 1.177 595 F CB 0.459 39.464 39.000 0.008 0.000 1.088 595 F HN 0.523 nan 8.300 nan 0.000 0.520 596 L N -0.045 121.180 121.223 0.004 0.000 2.472 596 L HA 0.522 4.863 4.340 0.002 0.000 0.260 596 L C -0.335 176.515 176.870 -0.033 0.000 1.209 596 L CA -0.575 54.246 54.840 -0.032 0.000 0.817 596 L CB 0.771 42.788 42.059 -0.071 0.000 1.106 596 L HN -0.031 nan 8.230 nan 0.000 0.479 597 L N 1.322 122.526 121.223 -0.032 0.000 2.360 597 L HA 0.367 4.708 4.340 0.002 0.000 0.271 597 L C -1.485 175.364 176.870 -0.033 0.000 1.057 597 L CA -1.682 53.144 54.840 -0.024 0.000 0.803 597 L CB 1.281 43.332 42.059 -0.013 0.000 1.207 597 L HN 0.443 nan 8.230 nan 0.000 0.445 598 P HA -0.221 nan 4.420 nan 0.000 0.216 598 P C 0.951 178.246 177.300 -0.009 0.000 1.154 598 P CA 1.204 64.289 63.100 -0.024 0.000 0.865 598 P CB 0.087 31.781 31.700 -0.010 0.000 0.789 599 E N -0.899 119.299 120.200 -0.003 0.000 2.409 599 E HA -0.168 4.183 4.350 0.002 0.000 0.198 599 E C 0.941 177.544 176.600 0.005 0.000 1.024 599 E CA 0.926 57.329 56.400 0.006 0.000 0.861 599 E CB -0.973 28.731 29.700 0.006 0.000 0.788 599 E HN 0.318 nan 8.360 nan 0.000 0.521 600 D N 0.852 121.247 120.400 -0.008 0.000 2.269 600 D HA 0.030 4.671 4.640 0.002 0.000 0.208 600 D C 1.940 178.251 176.300 0.019 0.000 0.963 600 D CA 0.536 54.530 54.000 -0.010 0.000 0.864 600 D CB 0.102 40.881 40.800 -0.035 0.000 0.936 600 D HN 0.325 nan 8.370 nan 0.000 0.505 601 I N -0.204 120.381 120.570 0.025 0.000 2.628 601 I HA -0.119 4.052 4.170 0.002 0.000 0.255 601 I C 2.202 178.381 176.117 0.105 0.000 1.119 601 I CA 0.269 61.622 61.300 0.087 0.000 1.448 601 I CB 0.133 38.165 38.000 0.053 0.000 1.133 601 I HN -0.175 nan 8.210 nan 0.000 0.438 602 V N 1.008 120.962 119.914 0.067 0.000 2.490 602 V HA -0.223 3.898 4.120 0.002 0.000 0.250 602 V C 1.851 177.976 176.094 0.053 0.000 1.061 602 V CA 1.772 64.109 62.300 0.062 0.000 1.064 602 V CB -0.675 31.173 31.823 0.043 0.000 0.670 602 V HN 0.449 nan 8.190 nan 0.000 0.461 603 E N -0.608 119.618 120.200 0.042 0.000 2.474 603 E HA 0.217 4.568 4.350 0.002 0.000 0.195 603 E C 0.184 176.806 176.600 0.038 0.000 1.039 603 E CA 0.014 56.433 56.400 0.032 0.000 0.881 603 E CB 0.858 30.568 29.700 0.017 0.000 0.970 603 E HN 0.306 nan 8.360 nan 0.000 0.486 604 V N 2.479 122.430 119.914 0.061 0.000 6.104 604 V HA -0.270 3.852 4.120 0.002 0.000 0.260 604 V C -0.154 175.969 176.094 0.049 0.000 0.610 604 V CA 1.001 63.348 62.300 0.079 0.000 0.645 604 V CB -2.074 29.792 31.823 0.072 0.000 0.494 604 V HN 0.494 nan 8.190 nan 0.000 0.545 605 N N 2.316 121.035 118.700 0.032 0.000 2.482 605 N HA 0.242 4.983 4.740 0.002 0.000 0.242 605 N C 1.497 177.000 175.510 -0.012 0.000 1.100 605 N CA 0.072 53.111 53.050 -0.018 0.000 0.946 605 N CB 0.639 39.097 38.487 -0.048 0.000 1.227 605 N HN 0.821 nan 8.380 nan 0.000 0.508 606 Q N 3.046 122.845 119.800 -0.000 0.000 2.173 606 Q HA -0.281 4.060 4.340 0.002 0.000 0.208 606 Q C 1.039 177.018 176.000 -0.034 0.000 0.989 606 Q CA 1.390 57.220 55.803 0.044 0.000 0.872 606 Q CB -0.068 28.709 28.738 0.064 0.000 0.909 606 Q HN 0.526 nan 8.270 nan 0.000 0.420 607 K N -0.374 119.903 120.400 -0.205 0.000 2.057 607 K HA -0.047 4.274 4.320 0.002 0.000 0.207 607 K C 2.178 178.670 176.600 -0.181 0.000 1.049 607 K CA 1.570 57.600 56.287 -0.428 0.000 0.931 607 K CB -0.027 31.821 32.500 -1.086 0.000 0.714 607 K HN 0.297 nan 8.250 nan 0.000 0.440 608 M N 0.507 120.024 119.600 -0.140 0.000 2.254 608 M HA -0.078 4.403 4.480 0.002 0.000 0.265 608 M C 2.084 178.378 176.300 -0.011 0.000 1.066 608 M CA 1.093 56.359 55.300 -0.057 0.000 1.123 608 M CB -0.534 32.023 32.600 -0.071 0.000 1.388 608 M HN 0.089 nan 8.290 nan 0.000 0.425 609 I N 0.189 120.779 120.570 0.032 0.000 2.179 609 I HA -0.274 3.897 4.170 0.002 0.000 0.242 609 I C 2.512 178.593 176.117 -0.060 0.000 1.088 609 I CA 1.160 62.557 61.300 0.162 0.000 1.357 609 I CB -1.297 36.880 38.000 0.295 0.000 1.051 609 I HN 0.283 nan 8.210 nan 0.000 0.409 610 L N 0.555 121.576 121.223 -0.337 0.000 1.990 610 L HA -0.257 4.084 4.340 0.002 0.000 0.213 610 L C 2.554 179.241 176.870 -0.306 0.000 1.072 610 L CA 1.659 56.059 54.840 -0.735 0.000 0.755 610 L CB -0.161 41.681 42.059 -0.363 0.000 0.889 610 L HN 0.096 nan 8.230 nan 0.000 0.432 611 I N -0.256 120.269 120.570 -0.075 0.000 2.286 611 I HA -0.322 3.849 4.170 0.002 0.000 0.248 611 I C 2.565 178.665 176.117 -0.027 0.000 1.115 611 I CA 1.389 62.669 61.300 -0.034 0.000 1.392 611 I CB -1.095 36.923 38.000 0.029 0.000 1.065 611 I HN 0.420 nan 8.210 nan 0.000 0.418 612 L N 0.511 121.730 121.223 -0.007 0.000 1.994 612 L HA -0.236 4.106 4.340 0.002 0.000 0.208 612 L C 2.613 179.559 176.870 0.128 0.000 1.071 612 L CA 1.792 56.639 54.840 0.011 0.000 0.745 612 L CB -0.398 41.611 42.059 -0.083 0.000 0.892 612 L HN 0.231 nan 8.230 nan 0.000 0.431 613 T N 0.096 114.792 114.554 0.235 0.000 2.684 613 T HA -0.216 4.135 4.350 0.002 0.000 0.267 613 T C 1.863 176.674 174.700 0.185 0.000 1.036 613 T CA 1.428 63.742 62.100 0.356 0.000 1.148 613 T CB -0.442 68.678 68.868 0.419 0.000 0.863 613 T HN 0.538 nan 8.240 nan 0.000 0.436 614 A N 0.860 123.700 122.820 0.033 0.000 1.978 614 A HA -0.096 4.225 4.320 0.002 0.000 0.220 614 A C 2.555 180.100 177.584 -0.065 0.000 1.170 614 A CA 2.056 54.059 52.037 -0.056 0.000 0.636 614 A CB -0.903 18.037 19.000 -0.100 0.000 0.810 614 A HN 0.451 nan 8.150 nan 0.000 0.448 615 S N -0.674 115.028 115.700 0.004 0.000 2.387 615 S HA -0.068 4.403 4.470 0.002 0.000 0.226 615 S C 1.893 176.610 174.600 0.195 0.000 1.026 615 S CA 1.085 59.330 58.200 0.074 0.000 0.972 615 S CB -0.385 62.870 63.200 0.091 0.000 0.814 615 S HN 0.396 nan 8.310 nan 0.000 0.477 616 I N 1.717 122.394 120.570 0.178 0.000 2.179 616 I HA -0.163 4.008 4.170 0.002 0.000 0.242 616 I C 2.458 178.633 176.117 0.097 0.000 1.088 616 I CA 1.454 62.897 61.300 0.239 0.000 1.357 616 I CB -1.370 36.832 38.000 0.338 0.000 1.051 616 I HN 0.467 nan 8.210 nan 0.000 0.409 617 M N -0.113 119.336 119.600 -0.250 0.000 2.065 617 M HA -0.323 4.158 4.480 0.002 0.000 0.259 617 M C 2.596 178.596 176.300 -0.501 0.000 1.069 617 M CA 2.045 56.745 55.300 -1.000 0.000 1.110 617 M CB -0.542 31.298 32.600 -1.266 0.000 1.328 617 M HN 0.175 nan 8.290 nan 0.000 0.405 618 Y N -0.120 119.918 120.300 -0.437 0.000 2.069 618 Y HA -0.318 4.233 4.550 0.002 0.000 0.278 618 Y C 1.488 177.105 175.900 -0.471 0.000 1.175 618 Y CA 2.384 60.192 58.100 -0.487 0.000 1.134 618 Y CB -0.945 37.165 38.460 -0.584 0.000 0.965 618 Y HN 0.381 nan 8.280 nan 0.000 0.498 619 W N -1.226 119.983 121.300 -0.151 0.000 2.584 619 W HA -0.001 4.660 4.660 0.002 0.000 0.264 619 W C 2.951 179.395 176.519 -0.125 0.000 1.264 619 W CA 0.967 58.206 57.345 -0.177 0.000 1.306 619 W CB -0.588 28.852 29.460 -0.033 0.000 1.110 619 W HN 0.028 nan 8.180 nan 0.000 0.606 620 S N 0.616 116.374 115.700 0.098 0.000 2.387 620 S HA -0.097 4.374 4.470 0.002 0.000 0.226 620 S C 1.616 176.250 174.600 0.057 0.000 1.026 620 S CA 0.915 59.202 58.200 0.145 0.000 0.972 620 S CB -0.334 63.079 63.200 0.354 0.000 0.814 620 S HN 0.204 nan 8.310 nan 0.000 0.477 621 L N 0.786 121.960 121.223 -0.082 0.000 2.675 621 L HA 0.123 4.465 4.340 0.002 0.000 0.238 621 L C 1.718 178.508 176.870 -0.133 0.000 1.155 621 L CA 0.507 55.285 54.840 -0.104 0.000 0.881 621 L CB -0.245 41.695 42.059 -0.199 0.000 1.008 621 L HN 0.403 nan 8.230 nan 0.000 0.443 622 Q N -1.300 118.426 119.800 -0.123 0.000 2.164 622 Q HA 0.169 4.511 4.340 0.002 0.000 0.226 622 Q C 0.401 176.397 176.000 -0.007 0.000 0.813 622 Q CA -0.400 55.342 55.803 -0.102 0.000 0.978 622 Q CB 0.979 29.606 28.738 -0.184 0.000 1.149 622 Q HN 0.270 nan 8.270 nan 0.000 0.489 623 R N 0.000 120.508 120.500 0.014 0.000 2.786 623 R HA 0.000 4.341 4.340 0.002 0.000 0.208 623 R CA 0.000 56.111 56.100 0.018 0.000 0.921 623 R CB 0.000 30.313 30.300 0.022 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535