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 2gwx_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGK ASHTAPFVIH DIETLWQAEK DATA SEQUENCE GLVWKQLVNG LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDM 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 177.022 176.870 0.253 0.000 1.165 211 L CA 0.000 54.931 54.840 0.152 0.000 0.813 211 L CB 0.000 42.144 42.059 0.141 0.000 0.961 212 K N -0.354 120.152 120.400 0.177 0.000 2.365 212 K HA 0.368 4.688 4.320 0.001 0.000 0.197 212 K C 1.438 178.151 176.600 0.188 0.000 1.042 212 K CA 0.952 57.355 56.287 0.194 0.000 0.987 212 K CB 0.091 32.673 32.500 0.137 0.000 0.779 212 K HN 0.191 nan 8.250 nan 0.000 0.484 213 A N 1.358 124.284 122.820 0.177 0.000 1.970 213 A HA -0.019 4.302 4.320 0.001 0.000 0.216 213 A C 1.854 179.570 177.584 0.219 0.000 1.170 213 A CA 0.518 52.654 52.037 0.166 0.000 0.645 213 A CB -0.608 18.469 19.000 0.128 0.000 0.816 213 A HN 0.469 nan 8.150 nan 0.000 0.447 214 F N 0.326 120.330 119.950 0.091 0.000 2.259 214 F HA -0.046 4.481 4.527 0.001 0.000 0.298 214 F C 2.469 178.354 175.800 0.142 0.000 1.088 214 F CA 1.551 59.605 58.000 0.091 0.000 1.358 214 F CB -0.079 38.957 39.000 0.061 0.000 1.040 214 F HN 0.222 nan 8.300 nan 0.000 0.505 215 S N 0.334 116.139 115.700 0.174 0.000 2.371 215 S HA -0.214 4.257 4.470 0.001 0.000 0.224 215 S C 2.196 176.831 174.600 0.059 0.000 1.029 215 S CA 1.489 59.729 58.200 0.067 0.000 0.978 215 S CB -0.465 62.828 63.200 0.155 0.000 0.833 215 S HN 0.551 nan 8.310 nan 0.000 0.466 216 K N -0.210 120.270 120.400 0.134 0.000 2.211 216 K HA -0.143 4.178 4.320 0.001 0.000 0.203 216 K C 2.204 178.885 176.600 0.134 0.000 1.050 216 K CA 1.344 57.736 56.287 0.176 0.000 0.945 216 K CB -0.401 32.197 32.500 0.165 0.000 0.732 216 K HN 0.507 nan 8.250 nan 0.000 0.451 217 H N 0.437 119.503 119.070 -0.006 0.000 2.462 217 H HA -0.007 4.549 4.556 0.001 0.000 0.292 217 H C 1.802 177.090 175.328 -0.067 0.000 1.049 217 H CA 1.446 57.467 56.048 -0.046 0.000 1.334 217 H CB 0.258 29.972 29.762 -0.080 0.000 1.404 217 H HN 0.257 nan 8.280 nan 0.000 0.544 218 I N -0.218 120.347 120.570 -0.009 0.000 2.406 218 I HA -0.247 3.923 4.170 0.001 0.000 0.249 218 I C 2.300 178.577 176.117 0.267 0.000 1.122 218 I CA 0.509 61.832 61.300 0.038 0.000 1.431 218 I CB -0.374 37.570 38.000 -0.094 0.000 1.087 218 I HN 0.168 nan 8.210 nan 0.000 0.424 219 Y N 2.442 122.761 120.300 0.031 0.000 2.224 219 Y HA -0.199 4.352 4.550 0.001 0.000 0.289 219 Y C 2.307 178.264 175.900 0.096 0.000 1.146 219 Y CA 1.350 59.462 58.100 0.020 0.000 1.182 219 Y CB -0.539 37.896 38.460 -0.043 0.000 0.983 219 Y HN 0.209 nan 8.280 nan 0.000 0.524 220 N N 0.220 118.908 118.700 -0.020 0.000 2.270 220 N HA -0.080 4.660 4.740 0.001 0.000 0.181 220 N C 1.997 177.472 175.510 -0.058 0.000 1.016 220 N CA 1.166 54.129 53.050 -0.145 0.000 0.870 220 N CB -0.499 37.883 38.487 -0.175 0.000 0.979 220 N HN 0.432 nan 8.380 nan 0.000 0.431 221 A N 0.384 123.212 122.820 0.012 0.000 1.972 221 A HA -0.178 4.143 4.320 0.001 0.000 0.219 221 A C 2.093 179.826 177.584 0.248 0.000 1.169 221 A CA 0.927 53.009 52.037 0.075 0.000 0.635 221 A CB -0.758 18.275 19.000 0.054 0.000 0.810 221 A HN 0.398 nan 8.150 nan 0.000 0.446 222 Y N -0.049 120.371 120.300 0.199 0.000 2.153 222 Y HA -0.100 4.451 4.550 0.001 0.000 0.289 222 Y C 1.849 177.751 175.900 0.002 0.000 1.127 222 Y CA 1.537 59.668 58.100 0.051 0.000 1.131 222 Y CB -0.289 38.273 38.460 0.170 0.000 0.995 222 Y HN 0.178 nan 8.280 nan 0.000 0.505 223 L N 1.188 122.551 121.223 0.233 0.000 2.127 223 L HA -0.191 4.150 4.340 0.001 0.000 0.211 223 L C 2.372 179.216 176.870 -0.043 0.000 1.089 223 L CA 1.857 56.733 54.840 0.060 0.000 0.757 223 L CB -1.030 40.953 42.059 -0.126 0.000 0.899 223 L HN 0.289 nan 8.230 nan 0.000 0.434 224 K N -1.269 119.086 120.400 -0.075 0.000 2.305 224 K HA -0.023 4.297 4.320 0.001 0.000 0.199 224 K C 1.392 177.900 176.600 -0.154 0.000 1.047 224 K CA 0.637 56.863 56.287 -0.101 0.000 0.976 224 K CB 0.231 32.674 32.500 -0.095 0.000 0.765 224 K HN 0.307 nan 8.250 nan 0.000 0.474 225 N N -0.441 118.096 118.700 -0.271 0.000 2.294 225 N HA 0.052 4.792 4.740 0.001 0.000 0.186 225 N C -0.795 174.394 175.510 -0.535 0.000 1.107 225 N CA 0.201 53.001 53.050 -0.417 0.000 0.884 225 N CB 0.553 38.738 38.487 -0.503 0.000 1.030 225 N HN -0.036 nan 8.380 nan 0.000 0.482 226 F N 1.310 121.107 119.950 -0.255 0.000 2.415 226 F HA 0.367 4.895 4.527 0.000 0.000 0.348 226 F C 1.597 177.277 175.800 -0.200 0.000 1.119 226 F CA -1.141 56.676 58.000 -0.306 0.000 1.069 226 F CB 0.940 39.588 39.000 -0.586 0.000 1.124 226 F HN -0.190 nan 8.300 nan 0.000 0.472 227 N N 1.672 120.410 118.700 0.063 0.000 2.270 227 N HA -0.094 4.647 4.740 0.001 0.000 0.181 227 N C 0.121 175.641 175.510 0.016 0.000 1.016 227 N CA 0.882 53.944 53.050 0.019 0.000 0.870 227 N CB 0.129 38.624 38.487 0.012 0.000 0.979 227 N HN 0.504 nan 8.380 nan 0.000 0.431 228 M N 0.554 120.160 119.600 0.009 0.000 2.243 228 M HA 0.216 4.697 4.480 0.001 0.000 0.324 228 M C -0.631 175.660 176.300 -0.016 0.000 1.031 228 M CA -0.492 54.809 55.300 0.001 0.000 0.949 228 M CB 1.627 34.225 32.600 -0.003 0.000 1.615 228 M HN -0.021 nan 8.290 nan 0.000 0.430 229 T N 0.806 115.386 114.554 0.044 0.000 2.950 229 T HA 0.459 4.810 4.350 0.001 0.000 0.288 229 T C 0.697 175.463 174.700 0.110 0.000 1.035 229 T CA -0.838 61.333 62.100 0.118 0.000 1.028 229 T CB 1.570 70.564 68.868 0.208 0.000 1.109 229 T HN 0.853 nan 8.240 nan 0.000 0.514 230 K N 0.723 121.209 120.400 0.143 0.000 2.097 230 K HA -0.113 4.207 4.320 0.001 0.000 0.206 230 K C 2.187 178.839 176.600 0.087 0.000 1.049 230 K CA 1.314 57.662 56.287 0.102 0.000 0.933 230 K CB -0.168 32.389 32.500 0.096 0.000 0.717 230 K HN 0.687 nan 8.250 nan 0.000 0.442 231 K N 1.200 121.662 120.400 0.103 0.000 1.987 231 K HA -0.251 4.069 4.320 0.001 0.000 0.216 231 K C 2.171 178.811 176.600 0.066 0.000 1.051 231 K CA 2.145 58.481 56.287 0.082 0.000 0.942 231 K CB -0.149 32.411 32.500 0.100 0.000 0.722 231 K HN 0.034 nan 8.250 nan 0.000 0.444 232 K N -0.229 120.213 120.400 0.069 0.000 2.103 232 K HA -0.160 4.161 4.320 0.001 0.000 0.207 232 K C 1.928 178.557 176.600 0.048 0.000 1.048 232 K CA 1.339 57.657 56.287 0.052 0.000 0.930 232 K CB -0.171 32.358 32.500 0.049 0.000 0.716 232 K HN 0.294 nan 8.250 nan 0.000 0.444 233 A N 0.980 123.834 122.820 0.057 0.000 1.898 233 A HA -0.112 4.208 4.320 0.001 0.000 0.216 233 A C 2.064 179.683 177.584 0.057 0.000 1.181 233 A CA 1.258 53.333 52.037 0.063 0.000 0.620 233 A CB -0.375 18.669 19.000 0.072 0.000 0.819 233 A HN 0.192 nan 8.150 nan 0.000 0.442 234 R N 0.631 121.162 120.500 0.052 0.000 2.148 234 R HA -0.071 4.269 4.340 0.001 0.000 0.227 234 R C 2.456 178.771 176.300 0.024 0.000 1.103 234 R CA 1.542 57.666 56.100 0.040 0.000 0.983 234 R CB -0.660 29.662 30.300 0.037 0.000 0.874 234 R HN 0.691 nan 8.270 nan 0.000 0.451 235 S N -0.944 114.771 115.700 0.025 0.000 2.489 235 S HA 0.017 4.487 4.470 0.001 0.000 0.228 235 S C 1.861 176.465 174.600 0.005 0.000 0.995 235 S CA 0.526 58.734 58.200 0.014 0.000 0.934 235 S CB -0.199 63.012 63.200 0.018 0.000 0.771 235 S HN 0.236 nan 8.310 nan 0.000 0.522 236 I N 1.408 121.984 120.570 0.009 0.000 2.296 236 I HA -0.009 4.161 4.170 0.001 0.000 0.242 236 I C 1.864 177.959 176.117 -0.037 0.000 1.087 236 I CA 0.882 62.180 61.300 -0.003 0.000 1.393 236 I CB -0.246 37.765 38.000 0.019 0.000 1.093 236 I HN 0.285 nan 8.210 nan 0.000 0.421 237 L N -0.501 120.696 121.223 -0.044 0.000 2.622 237 L HA 0.151 4.491 4.340 0.001 0.000 0.233 237 L C 0.101 176.925 176.870 -0.077 0.000 1.156 237 L CA 0.079 54.852 54.840 -0.110 0.000 0.866 237 L CB -1.354 40.646 42.059 -0.098 0.000 0.980 237 L HN 0.128 nan 8.230 nan 0.000 0.448 238 T N 0.790 115.320 114.554 -0.040 0.000 1.803 238 T HA -0.114 4.236 4.350 0.001 0.000 0.613 238 T C 0.973 175.662 174.700 -0.019 0.000 0.923 238 T CA 0.431 62.514 62.100 -0.028 0.000 3.257 238 T CB -0.809 68.037 68.868 -0.037 0.000 1.901 238 T HN 0.706 nan 8.240 nan 0.000 0.423 239 G N 1.357 110.153 108.800 -0.006 0.000 2.709 239 G HA2 0.281 4.242 3.960 0.001 0.000 0.208 239 G HA3 0.281 4.242 3.960 0.001 0.000 0.208 239 G C 1.001 175.899 174.900 -0.003 0.000 1.129 239 G CA 0.796 45.895 45.100 -0.001 0.000 0.793 239 G HN 0.628 nan 8.290 nan 0.000 0.524 240 K N -1.887 118.512 120.400 -0.002 0.000 2.963 240 K HA 0.113 4.434 4.320 0.001 0.000 0.194 240 K C 0.996 177.595 176.600 -0.002 0.000 2.210 240 K CA 0.442 56.728 56.287 -0.002 0.000 1.462 240 K CB 0.013 32.513 32.500 0.000 0.000 2.492 240 K HN 0.094 nan 8.250 nan 0.000 0.563 241 A N 2.820 125.641 122.820 0.001 0.000 2.734 241 A HA 0.285 4.605 4.320 0.001 0.000 0.279 241 A C -0.041 177.544 177.584 0.001 0.000 1.386 241 A CA -0.106 51.932 52.037 0.003 0.000 0.987 241 A CB -0.556 18.449 19.000 0.007 0.000 1.041 241 A HN 0.247 nan 8.150 nan 0.000 0.569 242 S N -1.007 114.690 115.700 -0.004 0.000 2.657 242 S HA 0.120 4.590 4.470 0.001 0.000 0.318 242 S C 1.034 175.631 174.600 -0.004 0.000 1.244 242 S CA 1.068 59.264 58.200 -0.008 0.000 1.024 242 S CB -0.144 63.049 63.200 -0.012 0.000 0.714 242 S HN 1.074 nan 8.310 nan 0.000 0.478 243 H N 0.601 119.668 119.070 -0.004 0.000 3.022 243 H HA 0.686 5.242 4.556 0.001 0.000 0.180 243 H C 0.875 176.200 175.328 -0.004 0.000 1.111 243 H CA 0.690 56.737 56.048 -0.001 0.000 1.304 243 H CB -0.217 29.547 29.762 0.003 0.000 1.290 243 H HN 1.009 nan 8.280 nan 0.000 0.441 244 T N -3.092 111.460 114.554 -0.004 0.000 2.762 244 T HA 0.493 4.843 4.350 0.001 0.000 0.301 244 T C 1.582 176.281 174.700 -0.002 0.000 1.299 244 T CA 0.918 63.016 62.100 -0.004 0.000 1.005 244 T CB 0.725 69.591 68.868 -0.003 0.000 1.377 244 T HN 1.514 nan 8.240 nan 0.000 0.504 245 A N 1.757 124.580 122.820 0.004 0.000 1.980 245 A HA -0.110 4.211 4.320 0.001 0.000 0.244 245 A C -0.774 176.838 177.584 0.047 0.000 1.993 245 A CA 2.208 54.257 52.037 0.020 0.000 0.750 245 A CB -2.723 16.290 19.000 0.022 0.000 0.833 245 A HN 1.138 nan 8.150 nan 0.000 0.555 246 P HA -0.172 nan 4.420 nan 0.000 0.224 246 P C -0.463 176.945 177.300 0.181 0.000 1.016 246 P CA 0.903 64.069 63.100 0.109 0.000 0.793 246 P CB -0.659 31.080 31.700 0.064 0.000 0.648 247 F N 4.684 124.666 119.950 0.053 0.000 2.467 247 F HA 0.264 4.791 4.527 0.001 0.000 0.362 247 F C 0.122 176.001 175.800 0.133 0.000 1.090 247 F CA -0.711 57.329 58.000 0.066 0.000 1.202 247 F CB 0.820 39.835 39.000 0.026 0.000 1.113 247 F HN 0.119 nan 8.300 nan 0.000 0.541 248 V N 8.505 128.190 119.914 -0.382 0.000 2.408 248 V HA 0.186 4.306 4.120 0.001 0.000 0.267 248 V C 0.324 176.155 176.094 -0.439 0.000 1.047 248 V CA -0.450 61.718 62.300 -0.220 0.000 0.937 248 V CB 0.632 32.459 31.823 0.006 0.000 0.999 248 V HN 0.536 nan 8.190 nan 0.000 0.472 249 I N 6.384 126.808 120.570 -0.244 0.000 2.297 249 I HA 0.325 4.495 4.170 0.001 0.000 0.291 249 I C 0.753 176.675 176.117 -0.324 0.000 1.033 249 I CA -0.128 60.974 61.300 -0.330 0.000 1.253 249 I CB 0.535 38.451 38.000 -0.139 0.000 1.396 249 I HN 0.924 nan 8.210 nan 0.000 0.476 250 H N 2.121 120.938 119.070 -0.422 0.000 3.398 250 H HA 0.385 4.941 4.556 0.000 0.000 0.260 250 H C -0.788 174.292 175.328 -0.413 0.000 1.189 250 H CA -0.596 55.267 56.048 -0.307 0.000 1.145 250 H CB 0.270 29.970 29.762 -0.105 0.000 1.599 250 H HN 0.563 nan 8.280 nan 0.000 0.615 251 D N -1.067 118.728 120.400 -1.008 0.000 2.779 251 D HA 0.142 4.782 4.640 0.001 0.000 0.331 251 D C 0.666 176.664 176.300 -0.502 0.000 1.331 251 D CA -0.760 52.905 54.000 -0.558 0.000 0.866 251 D CB 0.248 40.923 40.800 -0.208 0.000 1.409 251 D HN -0.006 nan 8.370 nan 0.000 0.486 252 I N -0.276 120.239 120.570 -0.092 0.000 2.226 252 I HA -0.186 3.984 4.170 0.001 0.000 0.245 252 I C 2.287 178.396 176.117 -0.014 0.000 1.100 252 I CA 1.185 62.483 61.300 -0.003 0.000 1.374 252 I CB -0.195 37.839 38.000 0.056 0.000 1.057 252 I HN 0.506 nan 8.210 nan 0.000 0.413 253 E N 1.000 121.174 120.200 -0.045 0.000 2.058 253 E HA -0.240 4.110 4.350 0.001 0.000 0.194 253 E C 2.224 178.887 176.600 0.105 0.000 0.997 253 E CA 2.436 58.857 56.400 0.035 0.000 0.801 253 E CB -0.093 29.608 29.700 0.002 0.000 0.746 253 E HN 0.577 nan 8.360 nan 0.000 0.450 254 T N -0.182 114.314 114.554 -0.096 0.000 2.904 254 T HA -0.143 4.207 4.350 0.001 0.000 0.267 254 T C 2.035 176.776 174.700 0.068 0.000 1.059 254 T CA 1.060 63.123 62.100 -0.062 0.000 1.137 254 T CB -0.338 68.245 68.868 -0.474 0.000 0.879 254 T HN 0.105 nan 8.240 nan 0.000 0.467 255 L N -0.230 120.963 121.223 -0.051 0.000 2.056 255 L HA 0.184 4.524 4.340 0.001 0.000 0.207 255 L C 2.245 179.232 176.870 0.195 0.000 1.078 255 L CA 1.364 56.237 54.840 0.054 0.000 0.749 255 L CB -1.126 40.920 42.059 -0.020 0.000 0.901 255 L HN 0.453 nan 8.230 nan 0.000 0.433 256 W N 0.427 121.734 121.300 0.013 0.000 2.358 256 W HA -0.217 4.443 4.660 0.000 0.000 0.303 256 W C 2.633 179.204 176.519 0.087 0.000 1.208 256 W CA 1.921 59.280 57.345 0.024 0.000 1.274 256 W CB -0.198 29.260 29.460 -0.003 0.000 1.138 256 W HN 0.270 nan 8.180 nan 0.000 0.515 257 Q N -0.052 119.894 119.800 0.244 0.000 2.167 257 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 257 Q C 2.329 178.333 176.000 0.007 0.000 0.970 257 Q CA 2.248 58.100 55.803 0.082 0.000 0.855 257 Q CB -0.507 28.428 28.738 0.328 0.000 0.911 257 Q HN 0.288 nan 8.270 nan 0.000 0.438 258 A N 0.421 123.415 122.820 0.290 0.000 1.898 258 A HA -0.117 4.203 4.320 0.001 0.000 0.216 258 A C 1.492 179.224 177.584 0.246 0.000 1.181 258 A CA 1.126 53.351 52.037 0.314 0.000 0.620 258 A CB -0.311 19.056 19.000 0.611 0.000 0.819 258 A HN 0.224 nan 8.150 nan 0.000 0.442 259 E N -0.178 120.163 120.200 0.236 0.000 2.428 259 E HA -0.008 4.342 4.350 0.001 0.000 0.199 259 E C 0.638 177.197 176.600 -0.069 0.000 1.172 259 E CA 0.602 57.114 56.400 0.186 0.000 0.941 259 E CB -0.034 29.699 29.700 0.056 0.000 1.001 259 E HN 0.684 nan 8.360 nan 0.000 0.501 260 K N -2.179 118.128 120.400 -0.156 0.000 2.988 260 K HA 0.106 4.427 4.320 0.001 0.000 0.198 260 K C 1.753 178.230 176.600 -0.203 0.000 1.634 260 K CA 0.516 56.648 56.287 -0.259 0.000 1.307 260 K CB -0.099 32.097 32.500 -0.507 0.000 1.949 260 K HN 0.052 nan 8.250 nan 0.000 0.596 261 G N 2.369 111.020 108.800 -0.248 0.000 2.505 261 G HA2 -0.183 3.778 3.960 0.001 0.000 0.214 261 G HA3 -0.183 3.778 3.960 0.001 0.000 0.214 261 G C 1.316 176.064 174.900 -0.254 0.000 1.237 261 G CA 1.205 46.133 45.100 -0.287 0.000 0.802 261 G HN 0.193 nan 8.290 nan 0.000 0.549 262 L N 0.348 121.405 121.223 -0.277 0.000 2.675 262 L HA 0.608 4.949 4.340 0.001 0.000 0.238 262 L C 1.301 177.992 176.870 -0.298 0.000 1.155 262 L CA 0.130 54.793 54.840 -0.296 0.000 0.881 262 L CB -1.564 40.285 42.059 -0.351 0.000 1.008 262 L HN 1.108 nan 8.230 nan 0.000 0.443 263 V N -2.056 117.762 119.914 -0.161 0.000 3.776 263 V HA -0.309 3.811 4.120 0.001 0.000 0.536 263 V C 1.159 177.283 176.094 0.051 0.000 0.710 263 V CA 2.123 64.393 62.300 -0.051 0.000 2.197 263 V CB -1.325 30.452 31.823 -0.077 0.000 2.422 263 V HN 0.506 nan 8.190 nan 0.000 0.508 264 W N -1.934 119.356 121.300 -0.016 0.000 2.013 264 W HA 0.322 4.982 4.660 0.001 0.000 0.141 264 W C 1.237 177.757 176.519 0.000 0.000 0.638 264 W CA 2.282 59.629 57.345 0.003 0.000 0.900 264 W CB -1.054 28.421 29.460 0.026 0.000 0.535 264 W HN 2.758 nan 8.180 nan 0.000 0.658 265 K N 1.254 121.804 120.400 0.250 0.000 5.074 265 K HA 0.117 4.438 4.320 0.001 0.000 0.601 265 K C 0.310 176.974 176.600 0.106 0.000 1.794 265 K CA 3.767 60.134 56.287 0.132 0.000 1.326 265 K CB -2.026 30.522 32.500 0.079 0.000 1.856 265 K HN 1.555 nan 8.250 nan 0.000 0.271 266 Q N -2.675 117.167 119.800 0.070 0.000 7.714 266 Q HA 0.460 4.800 4.340 0.001 0.000 0.360 266 Q C 2.068 178.075 176.000 0.011 0.000 0.935 266 Q CA 1.876 57.701 55.803 0.037 0.000 0.560 266 Q CB -1.337 27.425 28.738 0.040 0.000 0.306 266 Q HN 2.370 nan 8.270 nan 0.000 0.874 267 L N -0.613 120.614 121.223 0.005 0.000 3.405 267 L HA 0.924 5.265 4.340 0.001 0.000 0.176 267 L C 2.669 179.577 176.870 0.064 0.000 1.340 267 L CA 1.539 56.376 54.840 -0.004 0.000 0.975 267 L CB -1.026 40.993 42.059 -0.067 0.000 1.509 267 L HN 2.202 nan 8.230 nan 0.000 0.646 268 V N 3.064 123.057 119.914 0.131 0.000 5.562 268 V HA -0.204 3.916 4.120 0.001 0.000 0.232 268 V C 0.430 176.616 176.094 0.154 0.000 0.694 268 V CA 1.049 63.479 62.300 0.217 0.000 0.574 268 V CB -2.591 29.323 31.823 0.150 0.000 0.230 268 V HN 1.299 nan 8.190 nan 0.000 0.568 269 N N 1.925 120.731 118.700 0.177 0.000 2.476 269 N HA 0.686 5.427 4.740 0.001 0.000 0.276 269 N C 0.621 176.205 175.510 0.123 0.000 1.204 269 N CA 0.031 53.156 53.050 0.125 0.000 0.974 269 N CB 1.585 40.135 38.487 0.105 0.000 1.204 269 N HN 1.265 nan 8.380 nan 0.000 0.543 270 G N -0.671 108.184 108.800 0.092 0.000 3.077 270 G HA2 0.093 4.053 3.960 0.001 0.000 0.259 270 G HA3 0.093 4.053 3.960 0.001 0.000 0.259 270 G C 0.479 175.422 174.900 0.072 0.000 1.268 270 G CA -0.074 45.071 45.100 0.074 0.000 0.944 270 G HN 0.597 nan 8.290 nan 0.000 0.632 271 L N 0.219 121.469 121.223 0.046 0.000 3.429 271 L HA 0.289 4.630 4.340 0.001 0.000 0.311 271 L C -1.017 175.868 176.870 0.025 0.000 1.274 271 L CA 0.006 54.867 54.840 0.035 0.000 1.037 271 L CB 0.615 42.683 42.059 0.015 0.000 1.433 271 L HN 0.654 nan 8.230 nan 0.000 0.614 272 P HA 0.175 nan 4.420 nan 0.000 0.193 272 P C -1.300 176.017 177.300 0.028 0.000 1.020 272 P CA 0.763 63.876 63.100 0.022 0.000 0.976 272 P CB -0.147 31.563 31.700 0.015 0.000 0.762 273 P HA -0.101 nan 4.420 nan 0.000 0.217 273 P C 0.522 177.848 177.300 0.043 0.000 1.148 273 P CA 2.932 66.052 63.100 0.034 0.000 0.828 273 P CB -0.374 31.346 31.700 0.034 0.000 0.783 274 Y N -3.460 116.873 120.300 0.055 0.000 3.154 274 Y HA 0.579 5.129 4.550 0.001 0.000 0.278 274 Y C 0.738 176.692 175.900 0.090 0.000 1.049 274 Y CA -0.357 57.786 58.100 0.071 0.000 1.287 274 Y CB -0.289 38.219 38.460 0.080 0.000 1.298 274 Y HN 0.343 nan 8.280 nan 0.000 0.620 275 K N 0.902 121.344 120.400 0.069 0.000 2.469 275 K HA 0.962 5.283 4.320 0.001 0.000 0.268 275 K C -0.572 176.040 176.600 0.020 0.000 1.027 275 K CA -0.239 56.085 56.287 0.061 0.000 0.893 275 K CB 2.110 34.685 32.500 0.125 0.000 1.460 275 K HN 1.303 nan 8.250 nan 0.000 0.449 276 E N -0.751 119.447 120.200 -0.003 0.000 2.398 276 E HA 0.254 4.604 4.350 0.001 0.000 0.280 276 E C 0.416 177.011 176.600 -0.009 0.000 1.122 276 E CA -0.478 55.919 56.400 -0.006 0.000 0.873 276 E CB 0.648 30.339 29.700 -0.014 0.000 1.294 276 E HN 0.654 nan 8.360 nan 0.000 0.435 277 I N 1.504 122.080 120.570 0.011 0.000 2.145 277 I HA -0.301 3.869 4.170 0.001 0.000 0.244 277 I C 1.830 177.956 176.117 0.015 0.000 1.075 277 I CA 2.599 63.927 61.300 0.047 0.000 1.332 277 I CB -0.420 37.633 38.000 0.087 0.000 1.033 277 I HN 0.600 nan 8.210 nan 0.000 0.410 278 S N -0.348 115.314 115.700 -0.063 0.000 2.382 278 S HA -0.108 4.363 4.470 0.001 0.000 0.228 278 S C 2.019 176.323 174.600 -0.494 0.000 1.027 278 S CA 1.452 59.553 58.200 -0.165 0.000 0.991 278 S CB -0.436 62.749 63.200 -0.026 0.000 0.823 278 S HN 0.420 nan 8.310 nan 0.000 0.469 279 V N 1.552 121.136 119.914 -0.552 0.000 2.453 279 V HA -0.140 3.980 4.120 0.001 0.000 0.247 279 V C 2.341 178.038 176.094 -0.661 0.000 1.048 279 V CA 1.577 63.379 62.300 -0.831 0.000 1.049 279 V CB -0.705 30.751 31.823 -0.611 0.000 0.672 279 V HN 0.623 nan 8.190 nan 0.000 0.457 280 H N 0.064 118.914 119.070 -0.367 0.000 2.387 280 H HA -0.113 4.444 4.556 0.001 0.000 0.299 280 H C 2.233 177.483 175.328 -0.130 0.000 1.090 280 H CA 2.071 58.022 56.048 -0.162 0.000 1.332 280 H CB 0.110 29.846 29.762 -0.043 0.000 1.386 280 H HN 0.267 nan 8.280 nan 0.000 0.516 281 V N 0.999 120.883 119.914 -0.051 0.000 2.427 281 V HA -0.221 3.899 4.120 0.001 0.000 0.248 281 V C 2.451 178.500 176.094 -0.075 0.000 1.051 281 V CA 1.718 63.998 62.300 -0.034 0.000 1.048 281 V CB -0.962 30.898 31.823 0.060 0.000 0.666 281 V HN 0.301 nan 8.190 nan 0.000 0.456 282 F N -0.017 119.735 119.950 -0.329 0.000 2.146 282 F HA -0.166 4.362 4.527 0.000 0.000 0.298 282 F C 2.238 177.970 175.800 -0.114 0.000 1.096 282 F CA 1.424 59.273 58.000 -0.252 0.000 1.275 282 F CB -0.434 38.268 39.000 -0.498 0.000 1.008 282 F HN 0.178 nan 8.300 nan 0.000 0.480 283 Y N 0.584 120.745 120.300 -0.232 0.000 2.181 283 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 283 Y C 2.628 178.317 175.900 -0.351 0.000 1.146 283 Y CA 1.158 59.072 58.100 -0.311 0.000 1.164 283 Y CB -1.041 37.272 38.460 -0.246 0.000 0.982 283 Y HN -0.039 nan 8.280 nan 0.000 0.515 284 R N -0.703 119.654 120.500 -0.238 0.000 2.105 284 R HA -0.169 4.171 4.340 0.001 0.000 0.239 284 R C 2.324 178.524 176.300 -0.166 0.000 1.135 284 R CA 1.333 57.260 56.100 -0.289 0.000 0.967 284 R CB -1.416 28.648 30.300 -0.394 0.000 0.861 284 R HN 0.370 nan 8.270 nan 0.000 0.442 285 C N 0.572 119.784 119.300 -0.146 0.000 2.429 285 C HA -0.079 4.381 4.460 0.001 0.000 0.277 285 C C 2.706 177.614 174.990 -0.137 0.000 1.262 285 C CA 0.548 59.510 59.018 -0.093 0.000 1.733 285 C CB -0.766 26.949 27.740 -0.042 0.000 2.010 285 C HN 0.523 nan 8.230 nan 0.000 0.483 286 Q N -0.533 119.120 119.800 -0.246 0.000 2.084 286 Q HA -0.204 4.136 4.340 0.001 0.000 0.202 286 Q C 2.410 178.306 176.000 -0.172 0.000 0.978 286 Q CA 1.907 57.584 55.803 -0.209 0.000 0.844 286 Q CB -0.337 28.265 28.738 -0.226 0.000 0.898 286 Q HN 0.735 nan 8.270 nan 0.000 0.426 287 C N 0.146 119.356 119.300 -0.150 0.000 2.413 287 C HA -0.155 4.305 4.460 0.001 0.000 0.276 287 C C 2.834 177.766 174.990 -0.096 0.000 1.236 287 C CA 1.320 60.263 59.018 -0.124 0.000 1.735 287 C CB -1.167 26.517 27.740 -0.094 0.000 2.031 287 C HN 0.576 nan 8.230 nan 0.000 0.474 288 T N 0.977 115.494 114.554 -0.062 0.000 2.720 288 T HA -0.187 4.163 4.350 0.001 0.000 0.268 288 T C 1.910 176.568 174.700 -0.069 0.000 1.037 288 T CA 2.367 64.449 62.100 -0.030 0.000 1.144 288 T CB -0.606 68.266 68.868 0.007 0.000 0.864 288 T HN 0.849 nan 8.240 nan 0.000 0.444 289 T N 0.330 114.829 114.554 -0.092 0.000 2.857 289 T HA -0.009 4.341 4.350 0.001 0.000 0.266 289 T C 2.045 176.635 174.700 -0.183 0.000 1.048 289 T CA 0.737 62.755 62.100 -0.135 0.000 1.139 289 T CB -0.795 68.015 68.868 -0.096 0.000 0.874 289 T HN 0.197 nan 8.240 nan 0.000 0.455 290 V N 1.898 121.690 119.914 -0.204 0.000 2.515 290 V HA -0.082 4.039 4.120 0.001 0.000 0.250 290 V C 2.841 178.835 176.094 -0.167 0.000 1.058 290 V CA 2.093 64.240 62.300 -0.254 0.000 1.064 290 V CB -0.707 30.828 31.823 -0.481 0.000 0.675 290 V HN 0.506 nan 8.190 nan 0.000 0.461 291 E N 0.660 120.787 120.200 -0.121 0.000 2.072 291 E HA -0.169 4.182 4.350 0.001 0.000 0.191 291 E C 2.163 178.732 176.600 -0.052 0.000 0.985 291 E CA 2.025 58.385 56.400 -0.067 0.000 0.801 291 E CB -0.527 29.153 29.700 -0.034 0.000 0.750 291 E HN 0.543 nan 8.360 nan 0.000 0.452 292 T N -0.026 114.488 114.554 -0.066 0.000 2.867 292 T HA -0.074 4.277 4.350 0.001 0.000 0.268 292 T C 1.852 176.521 174.700 -0.051 0.000 1.057 292 T CA 1.084 63.157 62.100 -0.045 0.000 1.136 292 T CB -0.217 68.594 68.868 -0.097 0.000 0.874 292 T HN -0.001 nan 8.240 nan 0.000 0.466 293 V N 1.471 121.318 119.914 -0.112 0.000 2.343 293 V HA -0.179 3.942 4.120 0.001 0.000 0.247 293 V C 2.648 178.707 176.094 -0.059 0.000 1.051 293 V CA 1.612 63.844 62.300 -0.113 0.000 1.036 293 V CB -0.504 31.229 31.823 -0.151 0.000 0.654 293 V HN 0.386 nan 8.190 nan 0.000 0.451 294 R N -0.248 120.220 120.500 -0.054 0.000 2.091 294 R HA -0.190 4.150 4.340 0.001 0.000 0.238 294 R C 2.305 178.579 176.300 -0.043 0.000 1.136 294 R CA 1.843 57.919 56.100 -0.040 0.000 0.959 294 R CB -0.277 30.000 30.300 -0.038 0.000 0.856 294 R HN 0.646 nan 8.270 nan 0.000 0.437 295 E N 0.494 120.677 120.200 -0.029 0.000 2.072 295 E HA -0.160 4.190 4.350 0.001 0.000 0.191 295 E C 2.101 178.642 176.600 -0.098 0.000 0.985 295 E CA 0.863 57.215 56.400 -0.080 0.000 0.801 295 E CB -0.087 29.630 29.700 0.028 0.000 0.750 295 E HN 0.273 nan 8.360 nan 0.000 0.452 296 L N 0.851 122.123 121.223 0.082 0.000 2.079 296 L HA -0.196 4.144 4.340 0.001 0.000 0.210 296 L C 2.582 179.463 176.870 0.019 0.000 1.081 296 L CA 1.243 56.174 54.840 0.151 0.000 0.752 296 L CB -0.496 41.632 42.059 0.115 0.000 0.896 296 L HN 0.167 nan 8.230 nan 0.000 0.433 297 T N -1.056 113.475 114.554 -0.037 0.000 2.708 297 T HA -0.161 4.189 4.350 0.001 0.000 0.266 297 T C 1.769 176.408 174.700 -0.102 0.000 1.037 297 T CA 1.211 63.272 62.100 -0.065 0.000 1.146 297 T CB -0.111 68.746 68.868 -0.018 0.000 0.865 297 T HN 0.287 nan 8.240 nan 0.000 0.435 298 E N 0.570 120.714 120.200 -0.093 0.000 2.150 298 E HA -0.032 4.318 4.350 0.001 0.000 0.193 298 E C 1.859 178.376 176.600 -0.138 0.000 0.985 298 E CA 0.559 56.895 56.400 -0.107 0.000 0.814 298 E CB -0.399 29.233 29.700 -0.114 0.000 0.752 298 E HN 0.527 nan 8.360 nan 0.000 0.466 299 F N 1.785 121.526 119.950 -0.348 0.000 2.113 299 F HA -0.086 4.441 4.527 0.001 0.000 0.297 299 F C 2.206 177.830 175.800 -0.294 0.000 1.103 299 F CA 1.388 59.169 58.000 -0.366 0.000 1.248 299 F CB -0.526 38.203 39.000 -0.451 0.000 0.999 299 F HN -0.034 nan 8.300 nan 0.000 0.475 300 A N 0.520 122.978 122.820 -0.603 0.000 1.877 300 A HA -0.208 4.113 4.320 0.001 0.000 0.216 300 A C 2.260 179.392 177.584 -0.754 0.000 1.186 300 A CA 1.905 53.275 52.037 -1.112 0.000 0.620 300 A CB -0.799 17.141 19.000 -1.767 0.000 0.822 300 A HN 0.461 nan 8.150 nan 0.000 0.443 301 K N 0.071 120.275 120.400 -0.326 0.000 2.209 301 K HA -0.046 4.275 4.320 0.001 0.000 0.204 301 K C 1.926 178.520 176.600 -0.011 0.000 1.048 301 K CA 1.265 57.582 56.287 0.049 0.000 0.940 301 K CB -0.126 32.413 32.500 0.065 0.000 0.729 301 K HN 0.379 nan 8.250 nan 0.000 0.451 302 S N 0.745 116.368 115.700 -0.128 0.000 2.555 302 S HA 0.023 4.493 4.470 0.001 0.000 0.230 302 S C 0.655 175.225 174.600 -0.050 0.000 0.978 302 S CA 0.186 58.333 58.200 -0.088 0.000 0.934 302 S CB -0.176 62.954 63.200 -0.118 0.000 0.766 302 S HN 0.319 nan 8.310 nan 0.000 0.533 303 I N 0.913 121.422 120.570 -0.102 0.000 2.328 303 I HA 0.321 4.491 4.170 0.001 0.000 0.287 303 I C -2.302 173.862 176.117 0.078 0.000 1.012 303 I CA -2.647 58.640 61.300 -0.021 0.000 1.195 303 I CB 1.946 39.846 38.000 -0.167 0.000 1.350 303 I HN -0.121 nan 8.210 nan 0.000 0.464 304 P HA -0.287 nan 4.420 nan 0.000 0.221 304 P C 1.686 179.023 177.300 0.063 0.000 1.160 304 P CA 2.576 65.709 63.100 0.055 0.000 0.933 304 P CB 0.034 31.737 31.700 0.004 0.000 0.793 305 S N -1.516 114.240 115.700 0.093 0.000 2.370 305 S HA -0.248 4.222 4.470 0.001 0.000 0.226 305 S C 1.916 176.560 174.600 0.073 0.000 1.033 305 S CA 1.389 59.636 58.200 0.078 0.000 1.011 305 S CB -1.907 61.371 63.200 0.129 0.000 0.852 305 S HN 0.123 nan 8.310 nan 0.000 0.457 306 F N 2.728 122.666 119.950 -0.020 0.000 2.134 306 F HA -0.051 4.476 4.527 0.001 0.000 0.299 306 F C 2.393 178.168 175.800 -0.041 0.000 1.097 306 F CA 1.566 59.545 58.000 -0.035 0.000 1.264 306 F CB -0.513 38.447 39.000 -0.065 0.000 1.001 306 F HN 0.169 nan 8.300 nan 0.000 0.479 307 S N -0.587 115.170 115.700 0.095 0.000 2.481 307 S HA -0.114 4.357 4.470 0.001 0.000 0.231 307 S C 1.991 176.522 174.600 -0.115 0.000 0.996 307 S CA 1.021 59.218 58.200 -0.005 0.000 0.942 307 S CB -0.306 62.937 63.200 0.071 0.000 0.768 307 S HN 0.384 nan 8.310 nan 0.000 0.520 308 S N 1.323 116.948 115.700 -0.124 0.000 2.428 308 S HA 0.150 4.620 4.470 0.001 0.000 0.230 308 S C 0.717 175.143 174.600 -0.290 0.000 1.014 308 S CA 0.337 58.431 58.200 -0.177 0.000 0.957 308 S CB -0.241 62.881 63.200 -0.130 0.000 0.784 308 S HN 0.395 nan 8.310 nan 0.000 0.499 309 L N 1.733 122.782 121.223 -0.290 0.000 2.461 309 L HA 0.187 4.527 4.340 0.001 0.000 0.272 309 L C -0.061 176.641 176.870 -0.279 0.000 1.197 309 L CA -0.491 54.167 54.840 -0.302 0.000 0.836 309 L CB 0.018 41.893 42.059 -0.307 0.000 1.105 309 L HN 0.125 nan 8.230 nan 0.000 0.477 310 F N 1.800 121.677 119.950 -0.122 0.000 2.529 310 F HA -0.026 4.501 4.527 0.001 0.000 0.365 310 F C 1.073 176.804 175.800 -0.114 0.000 1.102 310 F CA -0.077 57.866 58.000 -0.094 0.000 1.271 310 F CB 0.335 39.297 39.000 -0.063 0.000 1.120 310 F HN 0.328 nan 8.300 nan 0.000 0.579 311 L N 3.878 125.186 121.223 0.143 0.000 2.123 311 L HA -0.338 4.002 4.340 0.001 0.000 0.217 311 L C 2.046 178.933 176.870 0.029 0.000 1.081 311 L CA 2.442 57.308 54.840 0.044 0.000 0.772 311 L CB -1.046 41.048 42.059 0.059 0.000 0.890 311 L HN 0.815 nan 8.230 nan 0.000 0.437 312 N N -2.455 116.275 118.700 0.049 0.000 2.120 312 N HA -0.201 4.539 4.740 0.001 0.000 0.188 312 N C 1.498 177.026 175.510 0.029 0.000 1.024 312 N CA 1.230 54.297 53.050 0.029 0.000 0.852 312 N CB -0.468 38.026 38.487 0.011 0.000 1.003 312 N HN 0.248 nan 8.380 nan 0.000 0.424 313 D N 0.591 121.009 120.400 0.029 0.000 2.144 313 D HA -0.123 4.517 4.640 0.001 0.000 0.199 313 D C 2.053 178.325 176.300 -0.047 0.000 0.984 313 D CA 0.916 54.919 54.000 0.004 0.000 0.834 313 D CB -0.188 40.610 40.800 -0.004 0.000 0.955 313 D HN 0.490 nan 8.370 nan 0.000 0.465 314 Q N -0.052 119.664 119.800 -0.140 0.000 2.124 314 Q HA -0.088 4.252 4.340 0.001 0.000 0.202 314 Q C 2.317 178.370 176.000 0.089 0.000 0.977 314 Q CA 0.795 56.477 55.803 -0.202 0.000 0.850 314 Q CB 0.090 28.634 28.738 -0.323 0.000 0.901 314 Q HN 0.171 nan 8.270 nan 0.000 0.429 315 V N 0.408 120.357 119.914 0.059 0.000 2.358 315 V HA -0.221 3.899 4.120 0.001 0.000 0.246 315 V C 2.152 178.286 176.094 0.068 0.000 1.047 315 V CA 2.036 64.376 62.300 0.067 0.000 1.035 315 V CB -0.624 31.220 31.823 0.036 0.000 0.658 315 V HN 0.413 nan 8.190 nan 0.000 0.452 316 T N 0.344 114.949 114.554 0.086 0.000 2.746 316 T HA -0.152 4.198 4.350 0.001 0.000 0.267 316 T C 1.871 176.700 174.700 0.215 0.000 1.039 316 T CA 1.337 63.528 62.100 0.152 0.000 1.142 316 T CB -0.280 68.688 68.868 0.166 0.000 0.866 316 T HN 0.135 nan 8.240 nan 0.000 0.444 317 L N 0.660 121.994 121.223 0.185 0.000 2.017 317 L HA 0.062 4.402 4.340 0.001 0.000 0.208 317 L C 2.307 179.294 176.870 0.194 0.000 1.073 317 L CA 1.473 56.443 54.840 0.217 0.000 0.745 317 L CB -1.005 41.214 42.059 0.268 0.000 0.894 317 L HN 0.277 nan 8.230 nan 0.000 0.432 318 L N -0.892 120.437 121.223 0.177 0.000 2.093 318 L HA -0.227 4.114 4.340 0.001 0.000 0.208 318 L C 2.565 179.437 176.870 0.003 0.000 1.085 318 L CA 1.151 56.046 54.840 0.091 0.000 0.755 318 L CB -0.486 41.630 42.059 0.095 0.000 0.904 318 L HN 0.295 nan 8.230 nan 0.000 0.435 319 K N -0.140 120.235 120.400 -0.043 0.000 2.057 319 K HA -0.214 4.107 4.320 0.001 0.000 0.207 319 K C 1.773 178.197 176.600 -0.295 0.000 1.049 319 K CA 1.756 57.907 56.287 -0.226 0.000 0.931 319 K CB -0.097 32.174 32.500 -0.382 0.000 0.714 319 K HN 0.225 nan 8.250 nan 0.000 0.440 320 Y N -1.255 119.054 120.300 0.014 0.000 2.482 320 Y HA 0.213 4.763 4.550 0.001 0.000 0.270 320 Y C 1.861 177.767 175.900 0.010 0.000 1.152 320 Y CA 0.500 58.608 58.100 0.014 0.000 1.292 320 Y CB 0.990 39.462 38.460 0.020 0.000 1.070 320 Y HN 0.200 nan 8.280 nan 0.000 0.528 321 G N -1.840 107.028 108.800 0.113 0.000 3.104 321 G HA2 0.021 3.982 3.960 0.001 0.000 0.237 321 G HA3 0.021 3.982 3.960 0.001 0.000 0.237 321 G C 1.290 176.171 174.900 -0.030 0.000 1.035 321 G CA 0.337 45.467 45.100 0.049 0.000 0.844 321 G HN 0.196 nan 8.290 nan 0.000 0.531 322 V N 0.553 120.430 119.914 -0.063 0.000 2.427 322 V HA -0.110 4.010 4.120 0.001 0.000 0.248 322 V C 2.375 178.264 176.094 -0.343 0.000 1.051 322 V CA 2.186 64.382 62.300 -0.173 0.000 1.048 322 V CB -0.369 31.333 31.823 -0.201 0.000 0.666 322 V HN 0.501 nan 8.190 nan 0.000 0.456 323 H N -0.157 118.717 119.070 -0.328 0.000 2.462 323 H HA -0.001 4.555 4.556 0.001 0.000 0.292 323 H C 2.297 177.180 175.328 -0.742 0.000 1.049 323 H CA 1.547 57.213 56.048 -0.637 0.000 1.334 323 H CB 0.163 29.608 29.762 -0.528 0.000 1.404 323 H HN 0.535 nan 8.280 nan 0.000 0.544 324 E N 0.094 120.140 120.200 -0.257 0.000 2.072 324 E HA -0.096 4.255 4.350 0.001 0.000 0.190 324 E C 2.321 178.797 176.600 -0.206 0.000 0.982 324 E CA 0.729 57.016 56.400 -0.189 0.000 0.803 324 E CB 0.014 29.659 29.700 -0.091 0.000 0.755 324 E HN 0.493 nan 8.360 nan 0.000 0.453 325 A N 1.149 123.857 122.820 -0.186 0.000 1.898 325 A HA -0.137 4.183 4.320 0.001 0.000 0.216 325 A C 2.149 179.620 177.584 -0.188 0.000 1.181 325 A CA 0.865 52.825 52.037 -0.129 0.000 0.620 325 A CB -0.535 18.422 19.000 -0.072 0.000 0.819 325 A HN 0.121 nan 8.150 nan 0.000 0.442 326 I N -1.182 119.193 120.570 -0.325 0.000 2.163 326 I HA -0.272 3.898 4.170 0.001 0.000 0.243 326 I C 2.141 178.164 176.117 -0.157 0.000 1.085 326 I CA 1.387 62.492 61.300 -0.325 0.000 1.347 326 I CB -0.454 37.233 38.000 -0.521 0.000 1.044 326 I HN 0.270 nan 8.210 nan 0.000 0.408 327 F N 0.968 120.790 119.950 -0.213 0.000 2.234 327 F HA -0.081 4.446 4.527 0.000 0.000 0.299 327 F C 2.586 178.204 175.800 -0.303 0.000 1.087 327 F CA 0.710 58.538 58.000 -0.285 0.000 1.340 327 F CB -1.468 37.297 39.000 -0.391 0.000 1.031 327 F HN 0.015 nan 8.300 nan 0.000 0.500 328 A N -0.150 122.614 122.820 -0.094 0.000 1.898 328 A HA -0.164 4.157 4.320 0.001 0.000 0.216 328 A C 2.284 179.913 177.584 0.075 0.000 1.181 328 A CA 1.468 53.452 52.037 -0.088 0.000 0.620 328 A CB -0.697 18.365 19.000 0.103 0.000 0.819 328 A HN 0.308 nan 8.150 nan 0.000 0.442 329 M N -0.470 119.144 119.600 0.024 0.000 2.254 329 M HA -0.030 4.451 4.480 0.001 0.000 0.265 329 M C 2.114 178.423 176.300 0.015 0.000 1.066 329 M CA 0.729 56.023 55.300 -0.009 0.000 1.123 329 M CB -0.293 32.193 32.600 -0.190 0.000 1.388 329 M HN 0.450 nan 8.290 nan 0.000 0.425 330 L N 0.991 122.226 121.223 0.021 0.000 2.081 330 L HA -0.222 4.119 4.340 0.001 0.000 0.212 330 L C 2.433 179.331 176.870 0.046 0.000 1.080 330 L CA 2.321 57.170 54.840 0.016 0.000 0.754 330 L CB -1.030 41.039 42.059 0.017 0.000 0.893 330 L HN 0.292 nan 8.230 nan 0.000 0.433 331 A N -0.577 122.324 122.820 0.135 0.000 1.917 331 A HA -0.237 4.083 4.320 0.001 0.000 0.219 331 A C 2.370 180.050 177.584 0.160 0.000 1.182 331 A CA 2.098 54.261 52.037 0.210 0.000 0.633 331 A CB -0.858 18.417 19.000 0.459 0.000 0.819 331 A HN 0.593 nan 8.150 nan 0.000 0.448 332 S N -0.597 115.188 115.700 0.142 0.000 2.402 332 S HA -0.109 4.361 4.470 0.001 0.000 0.233 332 S C 1.258 175.913 174.600 0.092 0.000 1.030 332 S CA 1.545 59.807 58.200 0.103 0.000 1.003 332 S CB -0.374 62.874 63.200 0.081 0.000 0.813 332 S HN 0.575 nan 8.310 nan 0.000 0.477 333 I N 1.066 121.688 120.570 0.086 0.000 3.877 333 I HA 0.204 4.374 4.170 0.001 0.000 0.332 333 I C -0.701 175.503 176.117 0.146 0.000 1.525 333 I CA -0.026 61.340 61.300 0.108 0.000 1.146 333 I CB 0.602 38.653 38.000 0.084 0.000 1.137 333 I HN -0.019 nan 8.210 nan 0.000 0.424 334 V N 1.789 121.787 119.914 0.140 0.000 2.680 334 V HA 0.456 4.577 4.120 0.001 0.000 0.309 334 V C -0.596 175.644 176.094 0.243 0.000 1.052 334 V CA -0.598 61.810 62.300 0.181 0.000 0.908 334 V CB 2.139 33.991 31.823 0.048 0.000 1.001 334 V HN 0.508 nan 8.190 nan 0.000 0.431 335 N N 2.225 121.131 118.700 0.343 0.000 2.629 335 N HA 0.377 5.117 4.740 0.001 0.000 0.279 335 N C 0.615 176.307 175.510 0.304 0.000 1.344 335 N CA -0.691 52.526 53.050 0.279 0.000 0.789 335 N CB 0.936 39.569 38.487 0.244 0.000 1.508 335 N HN 0.513 nan 8.380 nan 0.000 0.516 336 K N -1.218 119.300 120.400 0.197 0.000 2.228 336 K HA -0.187 4.134 4.320 0.001 0.000 0.205 336 K C -0.278 176.364 176.600 0.070 0.000 1.045 336 K CA 1.820 58.185 56.287 0.131 0.000 0.931 336 K CB -0.266 32.281 32.500 0.078 0.000 0.727 336 K HN 0.518 nan 8.250 nan 0.000 0.458 337 D N 0.268 120.759 120.400 0.151 0.000 2.389 337 D HA 0.160 4.800 4.640 0.001 0.000 0.206 337 D C 0.820 177.165 176.300 0.076 0.000 1.055 337 D CA 0.818 54.884 54.000 0.110 0.000 0.856 337 D CB 1.236 42.152 40.800 0.194 0.000 0.957 337 D HN 0.461 nan 8.370 nan 0.000 0.509 338 G N 0.570 109.489 108.800 0.198 0.000 2.341 338 G HA2 0.454 4.414 3.960 0.001 0.000 0.299 338 G HA3 0.454 4.414 3.960 0.001 0.000 0.299 338 G C -2.005 172.873 174.900 -0.037 0.000 1.274 338 G CA -0.686 44.305 45.100 -0.182 0.000 0.853 338 G HN 0.123 nan 8.290 nan 0.000 0.493 339 L N -1.865 119.111 121.223 -0.412 0.000 2.424 339 L HA 0.882 5.222 4.340 0.001 0.000 0.258 339 L C -1.010 175.854 176.870 -0.010 0.000 0.995 339 L CA -1.296 53.527 54.840 -0.029 0.000 0.821 339 L CB 1.780 43.840 42.059 0.003 0.000 1.383 339 L HN 0.550 nan 8.230 nan 0.000 0.410 340 L N 2.581 123.946 121.223 0.236 0.000 2.418 340 L HA 0.736 5.077 4.340 0.001 0.000 0.265 340 L C 0.145 177.117 176.870 0.170 0.000 1.143 340 L CA -0.612 54.386 54.840 0.264 0.000 0.809 340 L CB 1.492 43.693 42.059 0.237 0.000 1.124 340 L HN 0.657 nan 8.230 nan 0.000 0.456 341 V N -0.823 119.202 119.914 0.185 0.000 3.167 341 V HA 0.853 4.973 4.120 0.001 0.000 0.310 341 V C 0.082 176.252 176.094 0.126 0.000 1.207 341 V CA -0.827 61.602 62.300 0.214 0.000 1.059 341 V CB 1.365 33.413 31.823 0.374 0.000 1.079 341 V HN 1.038 nan 8.190 nan 0.000 0.446 342 A N 1.502 124.400 122.820 0.129 0.000 2.251 342 A HA -0.186 4.134 4.320 0.001 0.000 0.283 342 A C 0.860 178.394 177.584 -0.084 0.000 1.415 342 A CA 1.286 53.242 52.037 -0.134 0.000 0.742 342 A CB -2.511 16.120 19.000 -0.615 0.000 1.151 342 A HN 2.511 nan 8.150 nan 0.000 0.354 343 N N -1.606 117.089 118.700 -0.009 0.000 2.701 343 N HA -0.070 4.670 4.740 0.001 0.000 0.250 343 N C 1.617 177.127 175.510 0.001 0.000 1.046 343 N CA 2.963 56.010 53.050 -0.005 0.000 0.733 343 N CB -1.042 37.428 38.487 -0.028 0.000 0.973 343 N HN 2.526 nan 8.380 nan 0.000 0.541 344 G N -2.290 106.528 108.800 0.030 0.000 2.199 344 G HA2 -0.348 3.612 3.960 0.001 0.000 0.254 344 G HA3 -0.348 3.612 3.960 0.001 0.000 0.254 344 G C 0.870 175.795 174.900 0.041 0.000 0.982 344 G CA 1.074 46.205 45.100 0.051 0.000 0.632 344 G HN 0.991 nan 8.290 nan 0.000 0.529 345 S N 0.025 115.719 115.700 -0.009 0.000 2.474 345 S HA 0.423 4.893 4.470 0.001 0.000 0.235 345 S C 1.317 175.944 174.600 0.044 0.000 0.997 345 S CA 1.768 59.954 58.200 -0.023 0.000 0.949 345 S CB -0.161 62.967 63.200 -0.120 0.000 0.766 345 S HN 1.803 nan 8.310 nan 0.000 0.517 346 G N -0.444 108.406 108.800 0.084 0.000 2.658 346 G HA2 0.615 4.575 3.960 0.001 0.000 0.292 346 G HA3 0.615 4.575 3.960 0.001 0.000 0.292 346 G C -1.955 173.119 174.900 0.291 0.000 1.320 346 G CA -0.749 44.466 45.100 0.191 0.000 0.933 346 G HN 0.225 nan 8.290 nan 0.000 0.476 347 F N 0.877 120.890 119.950 0.104 0.000 2.585 347 F HA 0.571 5.099 4.527 0.000 0.000 0.319 347 F C -0.839 175.030 175.800 0.116 0.000 1.165 347 F CA -0.829 57.235 58.000 0.107 0.000 0.949 347 F CB 2.150 41.195 39.000 0.076 0.000 1.218 347 F HN 0.347 nan 8.300 nan 0.000 0.453 348 V N 4.792 124.566 119.914 -0.234 0.000 2.394 348 V HA 0.360 4.480 4.120 0.001 0.000 0.282 348 V C 0.198 176.125 176.094 -0.279 0.000 1.031 348 V CA -0.518 61.721 62.300 -0.101 0.000 0.881 348 V CB 1.660 33.538 31.823 0.091 0.000 0.982 348 V HN 0.846 nan 8.190 nan 0.000 0.451 349 T N 2.326 116.839 114.554 -0.069 0.000 2.913 349 T HA 0.217 4.568 4.350 0.001 0.000 0.297 349 T C 1.092 175.788 174.700 -0.007 0.000 1.029 349 T CA -0.300 61.771 62.100 -0.048 0.000 1.104 349 T CB 0.951 69.881 68.868 0.103 0.000 0.964 349 T HN 0.658 nan 8.240 nan 0.000 0.532 350 R N 0.760 121.161 120.500 -0.165 0.000 2.115 350 R HA -0.094 4.246 4.340 0.001 0.000 0.230 350 R C 2.090 178.279 176.300 -0.186 0.000 1.111 350 R CA 1.075 56.944 56.100 -0.385 0.000 0.976 350 R CB -0.133 29.682 30.300 -0.808 0.000 0.870 350 R HN 0.730 nan 8.270 nan 0.000 0.445 351 E N 0.108 120.264 120.200 -0.073 0.000 2.072 351 E HA -0.187 4.164 4.350 0.001 0.000 0.191 351 E C 1.588 178.221 176.600 0.056 0.000 0.985 351 E CA 0.975 57.368 56.400 -0.012 0.000 0.801 351 E CB -0.350 29.366 29.700 0.025 0.000 0.750 351 E HN 0.295 nan 8.360 nan 0.000 0.452 352 F N 1.309 121.257 119.950 -0.003 0.000 2.069 352 F HA -0.238 4.289 4.527 0.001 0.000 0.298 352 F C 1.985 177.801 175.800 0.026 0.000 1.113 352 F CA 0.989 59.004 58.000 0.026 0.000 1.214 352 F CB -0.445 38.580 39.000 0.042 0.000 0.978 352 F HN -0.006 nan 8.300 nan 0.000 0.474 353 L N 0.889 122.033 121.223 -0.131 0.000 2.043 353 L HA -0.225 4.115 4.340 0.001 0.000 0.212 353 L C 2.564 179.333 176.870 -0.168 0.000 1.075 353 L CA 1.727 56.459 54.840 -0.178 0.000 0.752 353 L CB -1.386 40.709 42.059 0.060 0.000 0.891 353 L HN 0.171 nan 8.230 nan 0.000 0.432 354 R N -0.806 119.627 120.500 -0.110 0.000 2.193 354 R HA -0.102 4.238 4.340 0.001 0.000 0.229 354 R C 2.200 178.440 176.300 -0.101 0.000 1.110 354 R CA 1.257 57.307 56.100 -0.084 0.000 0.988 354 R CB -0.313 29.945 30.300 -0.069 0.000 0.871 354 R HN 0.546 nan 8.270 nan 0.000 0.458 355 S N 0.109 115.719 115.700 -0.149 0.000 2.561 355 S HA 0.059 4.529 4.470 0.001 0.000 0.225 355 S C 0.935 175.442 174.600 -0.155 0.000 0.977 355 S CA -0.090 58.033 58.200 -0.128 0.000 0.926 355 S CB -0.190 62.958 63.200 -0.087 0.000 0.769 355 S HN 0.078 nan 8.310 nan 0.000 0.533 356 L N 1.669 122.768 121.223 -0.207 0.000 2.476 356 L HA 0.264 4.604 4.340 0.001 0.000 0.264 356 L C 1.339 178.184 176.870 -0.041 0.000 1.224 356 L CA -0.779 53.977 54.840 -0.141 0.000 0.821 356 L CB 0.176 42.159 42.059 -0.126 0.000 1.101 356 L HN 0.141 nan 8.230 nan 0.000 0.488 357 R N 0.534 121.049 120.500 0.025 0.000 2.802 357 R HA -0.121 4.219 4.340 0.001 0.000 0.264 357 R C 0.967 177.244 176.300 -0.038 0.000 0.996 357 R CA 0.163 56.276 56.100 0.021 0.000 1.123 357 R CB 0.215 30.570 30.300 0.093 0.000 0.996 357 R HN 0.418 nan 8.270 nan 0.000 0.444 358 K N 1.649 121.995 120.400 -0.091 0.000 2.442 358 K HA -0.073 4.247 4.320 0.001 0.000 0.198 358 K C -1.277 175.187 176.600 -0.226 0.000 1.044 358 K CA 0.991 57.200 56.287 -0.130 0.000 0.948 358 K CB -0.197 32.236 32.500 -0.111 0.000 0.762 358 K HN 0.375 nan 8.250 nan 0.000 0.472 359 P HA 0.030 nan 4.420 nan 0.000 0.214 359 P C 0.584 177.526 177.300 -0.597 0.000 1.152 359 P CA 0.823 63.545 63.100 -0.629 0.000 0.874 359 P CB 0.076 31.132 31.700 -1.072 0.000 0.782 360 F N 0.824 120.652 119.950 -0.203 0.000 2.325 360 F HA -0.052 4.476 4.527 0.001 0.000 0.299 360 F C 2.317 178.065 175.800 -0.086 0.000 1.090 360 F CA 1.356 59.248 58.000 -0.179 0.000 1.392 360 F CB -1.757 37.127 39.000 -0.195 0.000 1.053 360 F HN -0.060 nan 8.300 nan 0.000 0.521 361 S N -0.103 115.621 115.700 0.041 0.000 2.515 361 S HA -0.147 4.323 4.470 0.001 0.000 0.231 361 S C 0.968 175.567 174.600 -0.002 0.000 0.987 361 S CA 1.065 59.267 58.200 0.004 0.000 0.936 361 S CB -0.770 62.405 63.200 -0.041 0.000 0.766 361 S HN 0.544 nan 8.310 nan 0.000 0.528 362 D N 0.863 121.247 120.400 -0.028 0.000 2.479 362 D HA 0.178 4.818 4.640 0.001 0.000 0.218 362 D C 1.353 177.652 176.300 -0.002 0.000 1.177 362 D CA -0.258 53.731 54.000 -0.019 0.000 0.830 362 D CB -0.367 40.403 40.800 -0.049 0.000 1.014 362 D HN 0.628 nan 8.370 nan 0.000 0.503 363 I N -2.492 118.096 120.570 0.030 0.000 3.035 363 I HA 0.183 4.354 4.170 0.001 0.000 0.271 363 I C 1.697 177.873 176.117 0.099 0.000 1.190 363 I CA -0.011 61.332 61.300 0.073 0.000 1.472 363 I CB -0.096 37.976 38.000 0.119 0.000 1.116 363 I HN -0.027 nan 8.210 nan 0.000 0.443 364 I N 1.896 122.531 120.570 0.109 0.000 2.585 364 I HA -0.070 4.100 4.170 0.001 0.000 0.254 364 I C 2.304 178.509 176.117 0.147 0.000 1.129 364 I CA 1.375 62.734 61.300 0.097 0.000 1.455 364 I CB -0.356 37.738 38.000 0.156 0.000 1.111 364 I HN 0.140 nan 8.210 nan 0.000 0.433 365 E N 2.106 122.409 120.200 0.172 0.000 2.086 365 E HA -0.185 4.165 4.350 0.001 0.000 0.200 365 E C -0.610 176.094 176.600 0.172 0.000 1.012 365 E CA 2.463 58.987 56.400 0.207 0.000 0.812 365 E CB -1.551 28.202 29.700 0.089 0.000 0.743 365 E HN 0.405 nan 8.360 nan 0.000 0.453 366 P HA -0.124 nan 4.420 nan 0.000 0.222 366 P C 0.679 177.994 177.300 0.024 0.000 1.147 366 P CA 1.308 64.437 63.100 0.048 0.000 0.790 366 P CB 0.107 31.812 31.700 0.008 0.000 0.780 367 K N -0.722 119.636 120.400 -0.070 0.000 2.097 367 K HA -0.024 4.297 4.320 0.001 0.000 0.205 367 K C 1.875 178.454 176.600 -0.036 0.000 1.050 367 K CA 1.149 57.321 56.287 -0.192 0.000 0.938 367 K CB -1.126 31.125 32.500 -0.415 0.000 0.718 367 K HN 0.073 nan 8.250 nan 0.000 0.442 368 F N 1.589 121.552 119.950 0.022 0.000 2.102 368 F HA -0.155 4.372 4.527 0.000 0.000 0.298 368 F C 1.978 177.822 175.800 0.074 0.000 1.105 368 F CA 1.455 59.487 58.000 0.054 0.000 1.239 368 F CB -0.249 38.771 39.000 0.033 0.000 0.991 368 F HN 0.119 nan 8.300 nan 0.000 0.474 369 E N -0.801 119.555 120.200 0.259 0.000 2.118 369 E HA -0.262 4.089 4.350 0.001 0.000 0.195 369 E C 2.027 178.715 176.600 0.146 0.000 0.992 369 E CA 1.463 57.962 56.400 0.166 0.000 0.804 369 E CB -0.416 29.358 29.700 0.123 0.000 0.741 369 E HN 0.429 nan 8.360 nan 0.000 0.458 370 F N 1.332 121.305 119.950 0.038 0.000 2.084 370 F HA -0.106 4.421 4.527 0.000 0.000 0.296 370 F C 2.237 178.083 175.800 0.077 0.000 1.111 370 F CA 1.320 59.336 58.000 0.026 0.000 1.224 370 F CB -0.421 38.550 39.000 -0.048 0.000 0.991 370 F HN -0.050 nan 8.300 nan 0.000 0.471 371 A N 0.312 123.308 122.820 0.293 0.000 1.873 371 A HA -0.210 4.111 4.320 0.001 0.000 0.218 371 A C 2.317 179.987 177.584 0.144 0.000 1.193 371 A CA 2.536 54.721 52.037 0.247 0.000 0.629 371 A CB -1.527 17.573 19.000 0.166 0.000 0.826 371 A HN 0.301 nan 8.150 nan 0.000 0.447 372 V N 0.100 120.091 119.914 0.129 0.000 2.252 372 V HA -0.341 3.780 4.120 0.001 0.000 0.249 372 V C 2.481 178.582 176.094 0.012 0.000 1.056 372 V CA 2.593 64.946 62.300 0.087 0.000 1.022 372 V CB -0.758 31.124 31.823 0.098 0.000 0.641 372 V HN 0.580 nan 8.190 nan 0.000 0.445 373 K N -1.230 119.148 120.400 -0.037 0.000 2.209 373 K HA -0.155 4.165 4.320 0.001 0.000 0.204 373 K C 2.008 178.530 176.600 -0.131 0.000 1.048 373 K CA 1.475 57.704 56.287 -0.096 0.000 0.940 373 K CB -0.244 32.179 32.500 -0.129 0.000 0.729 373 K HN 0.441 nan 8.250 nan 0.000 0.451 374 F N 2.175 121.902 119.950 -0.372 0.000 2.234 374 F HA -0.033 4.494 4.527 0.000 0.000 0.296 374 F C 1.519 177.206 175.800 -0.188 0.000 1.089 374 F CA 0.978 58.757 58.000 -0.369 0.000 1.343 374 F CB -0.047 38.704 39.000 -0.414 0.000 1.040 374 F HN -0.012 nan 8.300 nan 0.000 0.498 375 N N 0.651 119.298 118.700 -0.089 0.000 2.453 375 N HA -0.056 4.684 4.740 0.001 0.000 0.183 375 N C 1.825 177.236 175.510 -0.165 0.000 1.041 375 N CA 0.950 53.917 53.050 -0.138 0.000 0.900 375 N CB -0.484 37.998 38.487 -0.009 0.000 0.961 375 N HN 0.360 nan 8.380 nan 0.000 0.443 376 A N 0.453 123.182 122.820 -0.152 0.000 2.119 376 A HA 0.030 4.350 4.320 0.001 0.000 0.217 376 A C 2.041 179.517 177.584 -0.180 0.000 1.153 376 A CA 0.492 52.451 52.037 -0.130 0.000 0.692 376 A CB -0.390 18.552 19.000 -0.096 0.000 0.799 376 A HN 0.221 nan 8.150 nan 0.000 0.458 377 L N -0.865 120.187 121.223 -0.286 0.000 2.478 377 L HA -0.012 4.328 4.340 0.001 0.000 0.223 377 L C 0.082 176.756 176.870 -0.328 0.000 1.140 377 L CA 0.403 55.043 54.840 -0.333 0.000 0.842 377 L CB -0.678 41.095 42.059 -0.477 0.000 0.953 377 L HN 0.465 nan 8.230 nan 0.000 0.452 378 E N 0.972 121.010 120.200 -0.271 0.000 2.252 378 E HA -0.204 4.146 4.350 0.001 0.000 0.218 378 E C -0.330 176.167 176.600 -0.171 0.000 1.253 378 E CA 0.054 56.348 56.400 -0.176 0.000 0.705 378 E CB -1.691 27.952 29.700 -0.095 0.000 1.172 378 E HN 0.451 nan 8.360 nan 0.000 0.369 379 L N 1.178 122.243 121.223 -0.264 0.000 2.418 379 L HA 0.293 4.633 4.340 0.001 0.000 0.265 379 L C 0.934 177.771 176.870 -0.055 0.000 1.143 379 L CA -0.388 54.344 54.840 -0.181 0.000 0.809 379 L CB 0.471 42.331 42.059 -0.331 0.000 1.124 379 L HN 0.190 nan 8.230 nan 0.000 0.456 380 D N -1.392 119.018 120.400 0.018 0.000 2.449 380 D HA 0.135 4.775 4.640 0.001 0.000 0.250 380 D C 0.275 176.537 176.300 -0.063 0.000 1.050 380 D CA -0.659 53.337 54.000 -0.005 0.000 1.024 380 D CB 0.708 41.507 40.800 -0.001 0.000 1.218 380 D HN 0.346 nan 8.370 nan 0.000 0.566 381 D N -0.503 119.864 120.400 -0.055 0.000 2.158 381 D HA -0.197 4.444 4.640 0.001 0.000 0.197 381 D C 1.896 177.895 176.300 -0.502 0.000 0.995 381 D CA 2.090 55.999 54.000 -0.152 0.000 0.846 381 D CB -0.129 40.760 40.800 0.147 0.000 0.941 381 D HN 0.508 nan 8.370 nan 0.000 0.456 382 S N 0.700 116.007 115.700 -0.656 0.000 2.383 382 S HA -0.139 4.332 4.470 0.001 0.000 0.227 382 S C 1.538 175.808 174.600 -0.549 0.000 1.026 382 S CA 0.887 58.453 58.200 -1.056 0.000 0.981 382 S CB -0.008 62.602 63.200 -0.984 0.000 0.818 382 S HN 0.053 nan 8.310 nan 0.000 0.472 383 D N 1.995 122.271 120.400 -0.208 0.000 2.117 383 D HA 0.023 4.663 4.640 0.001 0.000 0.198 383 D C 2.066 178.340 176.300 -0.044 0.000 0.982 383 D CA 1.050 55.027 54.000 -0.038 0.000 0.828 383 D CB -0.380 40.485 40.800 0.109 0.000 0.967 383 D HN 0.387 nan 8.370 nan 0.000 0.464 384 L N 0.928 122.095 121.223 -0.093 0.000 2.083 384 L HA -0.138 4.202 4.340 0.001 0.000 0.209 384 L C 2.632 179.519 176.870 0.029 0.000 1.083 384 L CA 0.913 55.770 54.840 0.030 0.000 0.752 384 L CB -0.470 41.612 42.059 0.038 0.000 0.899 384 L HN -0.036 nan 8.230 nan 0.000 0.433 385 A N 0.438 123.088 122.820 -0.282 0.000 1.892 385 A HA -0.209 4.112 4.320 0.001 0.000 0.218 385 A C 2.256 179.975 177.584 0.225 0.000 1.188 385 A CA 1.708 53.702 52.037 -0.073 0.000 0.631 385 A CB -0.733 18.197 19.000 -0.117 0.000 0.822 385 A HN 0.370 nan 8.150 nan 0.000 0.447 386 L N -2.529 118.760 121.223 0.109 0.000 2.072 386 L HA -0.096 4.244 4.340 0.001 0.000 0.205 386 L C 2.466 179.503 176.870 0.279 0.000 1.079 386 L CA 1.312 56.259 54.840 0.179 0.000 0.752 386 L CB -0.502 41.612 42.059 0.092 0.000 0.906 386 L HN 0.474 nan 8.230 nan 0.000 0.436 387 F N 0.830 120.861 119.950 0.135 0.000 2.095 387 F HA -0.289 4.239 4.527 0.001 0.000 0.298 387 F C 2.359 178.265 175.800 0.177 0.000 1.104 387 F CA 1.722 59.820 58.000 0.164 0.000 1.232 387 F CB -0.175 38.935 39.000 0.184 0.000 0.987 387 F HN 0.007 nan 8.300 nan 0.000 0.475 388 I N 0.885 121.646 120.570 0.319 0.000 2.226 388 I HA -0.133 4.037 4.170 0.001 0.000 0.245 388 I C 2.274 178.556 176.117 0.275 0.000 1.100 388 I CA 1.812 63.252 61.300 0.233 0.000 1.374 388 I CB -1.297 36.852 38.000 0.249 0.000 1.057 388 I HN 0.117 nan 8.210 nan 0.000 0.413 389 A N 0.713 123.772 122.820 0.398 0.000 1.933 389 A HA -0.062 4.258 4.320 0.001 0.000 0.218 389 A C 2.508 180.182 177.584 0.149 0.000 1.175 389 A CA 1.912 54.120 52.037 0.284 0.000 0.628 389 A CB -1.347 17.793 19.000 0.234 0.000 0.814 389 A HN 0.601 nan 8.150 nan 0.000 0.444 390 A N -0.156 122.729 122.820 0.109 0.000 1.930 390 A HA -0.024 4.296 4.320 0.001 0.000 0.217 390 A C 2.093 179.656 177.584 -0.035 0.000 1.175 390 A CA 1.405 53.467 52.037 0.042 0.000 0.627 390 A CB -0.530 18.478 19.000 0.014 0.000 0.815 390 A HN 0.497 nan 8.150 nan 0.000 0.443 391 I N -0.280 120.221 120.570 -0.115 0.000 2.252 391 I HA -0.227 3.943 4.170 0.001 0.000 0.245 391 I C 2.206 178.317 176.117 -0.009 0.000 1.102 391 I CA 1.175 62.401 61.300 -0.122 0.000 1.385 391 I CB -0.272 37.616 38.000 -0.187 0.000 1.064 391 I HN 0.302 nan 8.210 nan 0.000 0.414 392 I N 0.242 120.837 120.570 0.042 0.000 2.353 392 I HA -0.184 3.987 4.170 0.001 0.000 0.248 392 I C 0.843 177.034 176.117 0.123 0.000 1.119 392 I CA 0.990 62.337 61.300 0.079 0.000 1.417 392 I CB -0.035 37.999 38.000 0.057 0.000 1.078 392 I HN 0.096 nan 8.210 nan 0.000 0.421 393 L N 1.740 123.034 121.223 0.119 0.000 2.422 393 L HA 0.156 4.496 4.340 0.001 0.000 0.256 393 L C -0.321 176.603 176.870 0.090 0.000 1.202 393 L CA -0.057 54.868 54.840 0.140 0.000 1.119 393 L CB 0.580 42.735 42.059 0.159 0.000 1.383 393 L HN 0.244 nan 8.230 nan 0.000 0.411 394 C N 1.382 120.729 119.300 0.078 0.000 2.293 394 C HA 0.558 5.019 4.460 0.001 0.000 0.323 394 C C 1.678 176.691 174.990 0.038 0.000 1.240 394 C CA -0.716 58.329 59.018 0.045 0.000 1.497 394 C CB 0.034 27.794 27.740 0.032 0.000 2.171 394 C HN 0.880 nan 8.230 nan 0.000 0.465 395 G N 3.102 111.919 108.800 0.028 0.000 3.155 395 G HA2 -0.002 3.959 3.960 0.001 0.000 0.213 395 G HA3 -0.002 3.959 3.960 0.001 0.000 0.213 395 G C 0.763 175.662 174.900 -0.002 0.000 1.196 395 G CA 0.579 45.689 45.100 0.017 0.000 0.846 395 G HN 0.843 nan 8.290 nan 0.000 0.516 396 D N -0.459 119.934 120.400 -0.012 0.000 2.395 396 D HA 0.068 4.709 4.640 0.001 0.000 0.213 396 D C 0.865 177.115 176.300 -0.083 0.000 1.110 396 D CA -0.388 53.590 54.000 -0.037 0.000 0.835 396 D CB 0.212 40.995 40.800 -0.028 0.000 0.965 396 D HN -0.063 nan 8.370 nan 0.000 0.505 397 R N 1.193 121.642 120.500 -0.085 0.000 2.490 397 R HA 0.318 4.658 4.340 0.001 0.000 0.280 397 R C -2.349 173.798 176.300 -0.256 0.000 1.077 397 R CA -2.020 53.959 56.100 -0.203 0.000 1.065 397 R CB -0.551 29.719 30.300 -0.050 0.000 1.003 397 R HN 0.104 nan 8.270 nan 0.000 0.470 398 P HA 0.016 nan 4.420 nan 0.000 0.264 398 P C 0.645 177.883 177.300 -0.103 0.000 1.193 398 P CA 0.870 63.771 63.100 -0.331 0.000 0.763 398 P CB 0.474 31.873 31.700 -0.501 0.000 0.810 399 G N 2.318 111.100 108.800 -0.029 0.000 2.162 399 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 399 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 399 G C 0.125 175.045 174.900 0.035 0.000 0.976 399 G CA -0.443 44.674 45.100 0.029 0.000 0.655 399 G HN 0.493 nan 8.290 nan 0.000 0.533 400 L N 0.239 121.472 121.223 0.017 0.000 2.499 400 L HA 0.247 4.587 4.340 0.001 0.000 0.273 400 L C 2.042 178.925 176.870 0.022 0.000 1.195 400 L CA 0.509 55.365 54.840 0.027 0.000 0.882 400 L CB 0.896 42.965 42.059 0.015 0.000 1.133 400 L HN 0.453 nan 8.230 nan 0.000 0.483 401 M N 3.399 123.017 119.600 0.030 0.000 2.216 401 M HA -0.036 4.445 4.480 0.001 0.000 0.264 401 M C 0.769 177.088 176.300 0.032 0.000 1.080 401 M CA 1.385 56.703 55.300 0.029 0.000 1.153 401 M CB 0.225 32.847 32.600 0.037 0.000 1.356 401 M HN 0.533 nan 8.290 nan 0.000 0.432 402 N N 1.129 119.851 118.700 0.037 0.000 3.194 402 N HA 0.174 4.914 4.740 0.001 0.000 0.271 402 N C 0.445 175.965 175.510 0.016 0.000 1.308 402 N CA -0.079 52.989 53.050 0.030 0.000 1.042 402 N CB 0.522 39.031 38.487 0.036 0.000 1.310 402 N HN 0.129 nan 8.380 nan 0.000 0.502 403 V N 2.621 122.542 119.914 0.013 0.000 2.287 403 V HA -0.150 3.971 4.120 0.001 0.000 0.248 403 V C -0.671 175.428 176.094 0.008 0.000 1.053 403 V CA 1.741 64.047 62.300 0.009 0.000 1.027 403 V CB -1.063 30.762 31.823 0.004 0.000 0.646 403 V HN 0.429 nan 8.190 nan 0.000 0.447 404 P HA -0.185 nan 4.420 nan 0.000 0.215 404 P C 1.742 179.044 177.300 0.003 0.000 1.157 404 P CA 1.421 64.524 63.100 0.005 0.000 0.874 404 P CB -0.089 31.613 31.700 0.004 0.000 0.790 405 R N 0.109 120.609 120.500 0.001 0.000 2.081 405 R HA -0.101 4.239 4.340 0.001 0.000 0.235 405 R C 1.905 178.206 176.300 0.002 0.000 1.131 405 R CA 1.734 57.831 56.100 -0.006 0.000 0.960 405 R CB -1.574 28.716 30.300 -0.017 0.000 0.856 405 R HN 0.005 nan 8.270 nan 0.000 0.436 406 V N 1.081 121.000 119.914 0.009 0.000 2.261 406 V HA -0.216 3.905 4.120 0.001 0.000 0.246 406 V C 2.139 178.252 176.094 0.031 0.000 1.047 406 V CA 2.257 64.572 62.300 0.025 0.000 1.015 406 V CB -0.583 31.258 31.823 0.029 0.000 0.642 406 V HN 0.416 nan 8.190 nan 0.000 0.446 407 E N 0.402 120.615 120.200 0.022 0.000 2.097 407 E HA -0.275 4.076 4.350 0.001 0.000 0.196 407 E C 2.314 178.926 176.600 0.020 0.000 1.000 407 E CA 1.484 57.897 56.400 0.022 0.000 0.804 407 E CB -0.365 29.343 29.700 0.014 0.000 0.740 407 E HN 0.615 nan 8.360 nan 0.000 0.454 408 A N 1.106 123.932 122.820 0.011 0.000 1.902 408 A HA -0.175 4.145 4.320 0.001 0.000 0.217 408 A C 2.173 179.756 177.584 -0.002 0.000 1.181 408 A CA 1.145 53.181 52.037 -0.001 0.000 0.623 408 A CB -0.543 18.451 19.000 -0.011 0.000 0.818 408 A HN 0.146 nan 8.150 nan 0.000 0.443 409 I N -0.723 119.857 120.570 0.017 0.000 2.252 409 I HA -0.282 3.889 4.170 0.001 0.000 0.245 409 I C 2.801 178.960 176.117 0.070 0.000 1.102 409 I CA 1.682 63.006 61.300 0.040 0.000 1.385 409 I CB -0.373 37.676 38.000 0.081 0.000 1.064 409 I HN 0.548 nan 8.210 nan 0.000 0.414 410 Q N 1.144 120.986 119.800 0.071 0.000 2.030 410 Q HA -0.315 4.025 4.340 0.001 0.000 0.204 410 Q C 1.853 177.900 176.000 0.079 0.000 0.986 410 Q CA 2.482 58.336 55.803 0.085 0.000 0.843 410 Q CB -0.136 28.641 28.738 0.065 0.000 0.904 410 Q HN 0.403 nan 8.270 nan 0.000 0.420 411 D N -0.827 119.603 120.400 0.050 0.000 2.149 411 D HA -0.169 4.471 4.640 0.001 0.000 0.194 411 D C 1.632 177.949 176.300 0.029 0.000 1.001 411 D CA 2.064 56.090 54.000 0.044 0.000 0.849 411 D CB -0.119 40.693 40.800 0.021 0.000 0.939 411 D HN 0.308 nan 8.370 nan 0.000 0.449 412 T N -0.263 114.284 114.554 -0.013 0.000 2.746 412 T HA -0.084 4.266 4.350 0.001 0.000 0.267 412 T C 2.076 176.774 174.700 -0.003 0.000 1.039 412 T CA 0.950 62.993 62.100 -0.094 0.000 1.142 412 T CB -0.237 68.469 68.868 -0.270 0.000 0.866 412 T HN 0.210 nan 8.240 nan 0.000 0.444 413 I N 0.752 121.405 120.570 0.138 0.000 2.226 413 I HA -0.129 4.042 4.170 0.001 0.000 0.245 413 I C 2.139 178.407 176.117 0.253 0.000 1.100 413 I CA 1.211 62.704 61.300 0.322 0.000 1.374 413 I CB -0.347 37.833 38.000 0.300 0.000 1.057 413 I HN 0.203 nan 8.210 nan 0.000 0.413 414 L N 0.002 121.345 121.223 0.200 0.000 2.201 414 L HA -0.127 4.214 4.340 0.001 0.000 0.212 414 L C 2.593 179.537 176.870 0.124 0.000 1.105 414 L CA 1.063 56.059 54.840 0.261 0.000 0.775 414 L CB -0.468 41.758 42.059 0.279 0.000 0.913 414 L HN 0.184 nan 8.230 nan 0.000 0.440 415 R N -0.256 120.259 120.500 0.024 0.000 2.127 415 R HA 0.044 4.384 4.340 0.001 0.000 0.217 415 R C 2.373 178.647 176.300 -0.042 0.000 1.074 415 R CA 0.945 56.961 56.100 -0.141 0.000 0.991 415 R CB -0.212 30.045 30.300 -0.071 0.000 0.895 415 R HN 0.274 nan 8.270 nan 0.000 0.450 416 A N 1.282 124.191 122.820 0.149 0.000 1.970 416 A HA -0.092 4.229 4.320 0.001 0.000 0.216 416 A C 2.023 179.757 177.584 0.250 0.000 1.170 416 A CA 0.677 52.885 52.037 0.285 0.000 0.645 416 A CB -0.236 19.003 19.000 0.400 0.000 0.816 416 A HN 0.190 nan 8.150 nan 0.000 0.447 417 L N 0.370 121.720 121.223 0.211 0.000 2.027 417 L HA -0.130 4.210 4.340 0.001 0.000 0.206 417 L C 2.255 179.227 176.870 0.169 0.000 1.074 417 L CA 2.726 57.719 54.840 0.255 0.000 0.745 417 L CB -0.719 41.568 42.059 0.379 0.000 0.898 417 L HN 0.606 nan 8.230 nan 0.000 0.433 418 E N -1.115 118.978 120.200 -0.179 0.000 2.058 418 E HA -0.276 4.074 4.350 0.001 0.000 0.194 418 E C 2.077 178.534 176.600 -0.239 0.000 0.997 418 E CA 1.721 57.772 56.400 -0.581 0.000 0.801 418 E CB -0.288 28.665 29.700 -1.245 0.000 0.746 418 E HN 0.491 nan 8.360 nan 0.000 0.450 419 F N 0.367 120.284 119.950 -0.054 0.000 2.259 419 F HA -0.106 4.421 4.527 0.000 0.000 0.298 419 F C 2.465 178.294 175.800 0.048 0.000 1.088 419 F CA 1.341 59.337 58.000 -0.006 0.000 1.358 419 F CB -0.845 38.161 39.000 0.011 0.000 1.040 419 F HN 0.266 nan 8.300 nan 0.000 0.505 420 H N 0.537 119.723 119.070 0.194 0.000 2.353 420 H HA -0.114 4.442 4.556 0.001 0.000 0.300 420 H C 2.166 177.550 175.328 0.093 0.000 1.090 420 H CA 1.710 57.831 56.048 0.121 0.000 1.327 420 H CB -0.207 29.621 29.762 0.110 0.000 1.383 420 H HN 0.229 nan 8.280 nan 0.000 0.508 421 L N 0.389 121.727 121.223 0.192 0.000 2.046 421 L HA -0.192 4.148 4.340 0.001 0.000 0.208 421 L C 2.913 179.831 176.870 0.080 0.000 1.077 421 L CA 1.282 56.240 54.840 0.197 0.000 0.747 421 L CB -0.609 41.609 42.059 0.266 0.000 0.896 421 L HN 0.295 nan 8.230 nan 0.000 0.432 422 Q N 0.016 119.862 119.800 0.077 0.000 2.096 422 Q HA -0.270 4.070 4.340 0.001 0.000 0.208 422 Q C 2.232 178.236 176.000 0.006 0.000 0.993 422 Q CA 2.467 58.309 55.803 0.065 0.000 0.862 422 Q CB -0.095 28.725 28.738 0.136 0.000 0.915 422 Q HN 0.557 nan 8.270 nan 0.000 0.416 423 A N 0.136 122.927 122.820 -0.047 0.000 1.843 423 A HA -0.156 4.164 4.320 0.001 0.000 0.213 423 A C 1.824 179.284 177.584 -0.207 0.000 1.202 423 A CA 1.383 53.351 52.037 -0.115 0.000 0.607 423 A CB -0.901 18.019 19.000 -0.134 0.000 0.847 423 A HN 0.550 nan 8.150 nan 0.000 0.445 424 N N -1.338 117.137 118.700 -0.374 0.000 2.104 424 N HA -0.142 4.598 4.740 0.001 0.000 0.190 424 N C -0.082 175.048 175.510 -0.634 0.000 1.024 424 N CA 0.932 53.644 53.050 -0.563 0.000 0.853 424 N CB -0.065 37.937 38.487 -0.809 0.000 1.008 424 N HN 0.549 nan 8.380 nan 0.000 0.424 425 H N -0.573 118.446 119.070 -0.086 0.000 2.317 425 H HA 0.191 4.747 4.556 0.001 0.000 0.231 425 H C -1.796 173.514 175.328 -0.030 0.000 1.442 425 H CA -1.410 54.609 56.048 -0.049 0.000 1.336 425 H CB 1.111 30.852 29.762 -0.035 0.000 1.533 425 H HN 0.417 nan 8.280 nan 0.000 0.522 426 P HA -0.101 nan 4.420 nan 0.000 0.225 426 P C 0.502 177.819 177.300 0.029 0.000 1.148 426 P CA 0.995 64.104 63.100 0.015 0.000 0.779 426 P CB 0.622 32.313 31.700 -0.014 0.000 0.780 427 D N -0.538 119.885 120.400 0.038 0.000 2.392 427 D HA 0.129 4.770 4.640 0.001 0.000 0.206 427 D C 0.845 177.165 176.300 0.034 0.000 1.046 427 D CA 0.059 54.077 54.000 0.030 0.000 0.865 427 D CB 0.363 41.175 40.800 0.020 0.000 0.969 427 D HN 0.104 nan 8.370 nan 0.000 0.509 428 A N 1.031 123.883 122.820 0.052 0.000 2.409 428 A HA 0.500 4.821 4.320 0.001 0.000 0.267 428 A C 0.499 178.099 177.584 0.027 0.000 1.127 428 A CA -0.166 51.886 52.037 0.025 0.000 0.795 428 A CB 0.025 19.024 19.000 -0.001 0.000 1.061 428 A HN 0.158 nan 8.150 nan 0.000 0.502 429 Q N 1.667 121.476 119.800 0.015 0.000 2.241 429 Q HA 0.553 4.893 4.340 0.001 0.000 0.254 429 Q C 0.522 176.536 176.000 0.023 0.000 0.917 429 Q CA -0.442 55.374 55.803 0.023 0.000 0.919 429 Q CB 0.360 29.108 28.738 0.017 0.000 1.237 429 Q HN 0.927 nan 8.270 nan 0.000 0.434 430 Q N -0.211 119.614 119.800 0.043 0.000 2.468 430 Q HA -0.233 4.107 4.340 0.001 0.000 0.256 430 Q C 0.942 176.972 176.000 0.049 0.000 0.984 430 Q CA 0.946 56.780 55.803 0.053 0.000 1.110 430 Q CB -1.618 27.140 28.738 0.032 0.000 1.527 430 Q HN 0.893 nan 8.270 nan 0.000 0.535 431 L N -0.509 120.744 121.223 0.050 0.000 2.027 431 L HA -0.085 4.256 4.340 0.001 0.000 0.206 431 L C 1.874 178.795 176.870 0.084 0.000 1.074 431 L CA 2.314 57.166 54.840 0.019 0.000 0.745 431 L CB -0.595 41.449 42.059 -0.026 0.000 0.898 431 L HN 0.334 nan 8.230 nan 0.000 0.433 432 F N 1.985 121.943 119.950 0.014 0.000 2.069 432 F HA -0.086 4.441 4.527 0.001 0.000 0.298 432 F C -0.540 175.296 175.800 0.060 0.000 1.113 432 F CA 1.845 59.872 58.000 0.046 0.000 1.214 432 F CB -1.758 37.262 39.000 0.033 0.000 0.978 432 F HN 0.189 nan 8.300 nan 0.000 0.474 433 P HA -0.188 nan 4.420 nan 0.000 0.220 433 P C 1.132 178.379 177.300 -0.088 0.000 1.148 433 P CA 1.750 64.791 63.100 -0.099 0.000 0.803 433 P CB -0.198 31.523 31.700 0.035 0.000 0.782 434 K N -0.222 120.157 120.400 -0.034 0.000 2.057 434 K HA -0.024 4.297 4.320 0.001 0.000 0.206 434 K C 2.289 178.897 176.600 0.013 0.000 1.050 434 K CA 0.973 57.252 56.287 -0.013 0.000 0.935 434 K CB -0.491 31.996 32.500 -0.022 0.000 0.715 434 K HN 0.173 nan 8.250 nan 0.000 0.439 435 L N 0.962 122.185 121.223 -0.001 0.000 2.201 435 L HA -0.160 4.180 4.340 0.001 0.000 0.212 435 L C 2.188 179.181 176.870 0.205 0.000 1.105 435 L CA 0.827 55.757 54.840 0.151 0.000 0.775 435 L CB -0.353 41.807 42.059 0.168 0.000 0.913 435 L HN 0.226 nan 8.230 nan 0.000 0.440 436 L N -0.676 120.505 121.223 -0.069 0.000 2.056 436 L HA -0.214 4.126 4.340 0.001 0.000 0.207 436 L C 2.626 179.508 176.870 0.019 0.000 1.078 436 L CA 0.944 55.727 54.840 -0.095 0.000 0.749 436 L CB -0.411 41.502 42.059 -0.243 0.000 0.901 436 L HN 0.277 nan 8.230 nan 0.000 0.433 437 Q N 0.402 120.223 119.800 0.036 0.000 2.167 437 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 437 Q C 2.085 178.168 176.000 0.137 0.000 0.970 437 Q CA 1.458 57.301 55.803 0.066 0.000 0.855 437 Q CB 0.058 28.826 28.738 0.050 0.000 0.911 437 Q HN 0.148 nan 8.270 nan 0.000 0.438 438 K N -0.134 120.396 120.400 0.217 0.000 2.057 438 K HA -0.059 4.261 4.320 0.001 0.000 0.207 438 K C 2.041 178.852 176.600 0.352 0.000 1.049 438 K CA 1.479 57.980 56.287 0.357 0.000 0.931 438 K CB -0.361 32.446 32.500 0.512 0.000 0.714 438 K HN 0.401 nan 8.250 nan 0.000 0.440 439 M N 0.241 120.002 119.600 0.268 0.000 2.159 439 M HA -0.137 4.344 4.480 0.001 0.000 0.263 439 M C 2.303 178.638 176.300 0.059 0.000 1.063 439 M CA 1.686 57.032 55.300 0.077 0.000 1.110 439 M CB -0.396 32.168 32.600 -0.060 0.000 1.374 439 M HN 0.112 nan 8.290 nan 0.000 0.411 440 A N 0.331 123.199 122.820 0.079 0.000 1.897 440 A HA -0.141 4.179 4.320 0.001 0.000 0.215 440 A C 1.690 179.327 177.584 0.088 0.000 1.181 440 A CA 1.631 53.706 52.037 0.063 0.000 0.620 440 A CB -0.526 18.506 19.000 0.053 0.000 0.821 440 A HN 0.373 nan 8.150 nan 0.000 0.443 441 D N 0.274 120.760 120.400 0.144 0.000 2.144 441 D HA -0.102 4.538 4.640 0.001 0.000 0.200 441 D C 1.897 178.274 176.300 0.128 0.000 0.978 441 D CA 0.843 54.950 54.000 0.179 0.000 0.833 441 D CB -0.369 40.612 40.800 0.302 0.000 0.961 441 D HN 0.431 nan 8.370 nan 0.000 0.470 442 L N 0.288 121.559 121.223 0.079 0.000 2.083 442 L HA -0.164 4.176 4.340 0.001 0.000 0.209 442 L C 2.553 179.424 176.870 0.001 0.000 1.083 442 L CA 0.735 55.526 54.840 -0.083 0.000 0.752 442 L CB -0.160 41.827 42.059 -0.120 0.000 0.899 442 L HN -0.055 nan 8.230 nan 0.000 0.433 443 R N 0.173 120.691 120.500 0.030 0.000 2.083 443 R HA -0.232 4.108 4.340 0.001 0.000 0.237 443 R C 2.283 178.621 176.300 0.063 0.000 1.137 443 R CA 1.666 57.793 56.100 0.044 0.000 0.951 443 R CB -0.356 29.966 30.300 0.036 0.000 0.851 443 R HN 0.163 nan 8.270 nan 0.000 0.434 444 Q N -0.454 119.384 119.800 0.062 0.000 2.167 444 Q HA -0.039 4.301 4.340 0.001 0.000 0.202 444 Q C 1.786 177.830 176.000 0.073 0.000 0.970 444 Q CA 1.173 57.015 55.803 0.065 0.000 0.855 444 Q CB -0.265 28.511 28.738 0.063 0.000 0.911 444 Q HN 0.345 nan 8.270 nan 0.000 0.438 445 L N -0.913 120.348 121.223 0.063 0.000 2.056 445 L HA -0.093 4.248 4.340 0.001 0.000 0.207 445 L C 1.869 178.829 176.870 0.150 0.000 1.078 445 L CA 1.411 56.280 54.840 0.048 0.000 0.749 445 L CB -0.492 41.525 42.059 -0.070 0.000 0.901 445 L HN 0.088 nan 8.230 nan 0.000 0.433 446 V N -1.126 118.913 119.914 0.209 0.000 2.548 446 V HA -0.229 3.891 4.120 0.001 0.000 0.249 446 V C 2.441 178.678 176.094 0.238 0.000 1.055 446 V CA 1.946 64.430 62.300 0.306 0.000 1.065 446 V CB -0.794 31.155 31.823 0.210 0.000 0.681 446 V HN 0.502 nan 8.190 nan 0.000 0.462 447 T N 0.890 115.536 114.554 0.153 0.000 2.746 447 T HA -0.207 4.143 4.350 0.001 0.000 0.267 447 T C 1.809 176.562 174.700 0.088 0.000 1.039 447 T CA 1.958 64.125 62.100 0.111 0.000 1.142 447 T CB -0.170 68.744 68.868 0.078 0.000 0.866 447 T HN 0.871 nan 8.240 nan 0.000 0.444 448 E N 0.342 120.595 120.200 0.088 0.000 2.107 448 E HA -0.155 4.196 4.350 0.001 0.000 0.191 448 E C 1.951 178.583 176.600 0.053 0.000 0.982 448 E CA 1.360 57.790 56.400 0.051 0.000 0.809 448 E CB -0.546 29.179 29.700 0.041 0.000 0.756 448 E HN 0.584 nan 8.360 nan 0.000 0.459 449 H N 0.931 120.022 119.070 0.035 0.000 2.321 449 H HA 0.035 4.591 4.556 0.001 0.000 0.300 449 H C 2.040 177.343 175.328 -0.041 0.000 1.087 449 H CA 2.312 58.386 56.048 0.044 0.000 1.319 449 H CB -0.401 29.493 29.762 0.221 0.000 1.379 449 H HN 0.279 nan 8.280 nan 0.000 0.501 450 A N 0.376 123.174 122.820 -0.037 0.000 1.933 450 A HA -0.230 4.091 4.320 0.001 0.000 0.218 450 A C 2.286 179.729 177.584 -0.235 0.000 1.175 450 A CA 1.798 53.703 52.037 -0.219 0.000 0.628 450 A CB -0.572 18.459 19.000 0.053 0.000 0.814 450 A HN 0.673 nan 8.150 nan 0.000 0.444 451 Q N -1.033 118.693 119.800 -0.123 0.000 2.124 451 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 451 Q C 2.156 178.057 176.000 -0.165 0.000 0.977 451 Q CA 1.663 57.400 55.803 -0.110 0.000 0.850 451 Q CB -0.269 28.434 28.738 -0.060 0.000 0.901 451 Q HN 0.724 nan 8.270 nan 0.000 0.429 452 M N -0.613 118.861 119.600 -0.210 0.000 2.200 452 M HA -0.087 4.394 4.480 0.001 0.000 0.265 452 M C 1.968 178.086 176.300 -0.303 0.000 1.066 452 M CA 0.884 56.040 55.300 -0.241 0.000 1.127 452 M CB -0.035 32.429 32.600 -0.228 0.000 1.379 452 M HN 0.247 nan 8.290 nan 0.000 0.420 453 M N -0.173 119.178 119.600 -0.415 0.000 2.296 453 M HA -0.163 4.317 4.480 0.001 0.000 0.265 453 M C 2.073 178.206 176.300 -0.277 0.000 1.064 453 M CA 1.563 56.621 55.300 -0.404 0.000 1.109 453 M CB -1.103 31.043 32.600 -0.757 0.000 1.396 453 M HN 0.258 nan 8.290 nan 0.000 0.430 454 Q N 0.555 120.205 119.800 -0.250 0.000 2.046 454 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 454 Q C 2.056 177.979 176.000 -0.128 0.000 0.975 454 Q CA 1.623 57.335 55.803 -0.152 0.000 0.836 454 Q CB 0.002 28.670 28.738 -0.117 0.000 0.896 454 Q HN 0.191 nan 8.270 nan 0.000 0.428 455 R N 0.029 120.437 120.500 -0.153 0.000 2.092 455 R HA -0.009 4.331 4.340 0.001 0.000 0.231 455 R C 2.290 178.488 176.300 -0.171 0.000 1.119 455 R CA 1.173 57.183 56.100 -0.150 0.000 0.970 455 R CB -0.737 29.463 30.300 -0.167 0.000 0.864 455 R HN 0.436 nan 8.270 nan 0.000 0.440 456 I N 0.754 121.198 120.570 -0.210 0.000 2.315 456 I HA -0.242 3.928 4.170 0.001 0.000 0.248 456 I C 2.570 178.630 176.117 -0.095 0.000 1.117 456 I CA 1.131 62.298 61.300 -0.221 0.000 1.404 456 I CB -0.257 37.571 38.000 -0.287 0.000 1.071 456 I HN 0.135 nan 8.210 nan 0.000 0.419 457 K N 1.313 121.676 120.400 -0.061 0.000 2.148 457 K HA -0.243 4.077 4.320 0.001 0.000 0.204 457 K C 2.168 178.759 176.600 -0.016 0.000 1.050 457 K CA 1.449 57.731 56.287 -0.007 0.000 0.942 457 K CB 0.111 32.610 32.500 -0.002 0.000 0.724 457 K HN -0.021 nan 8.250 nan 0.000 0.446 458 K N 0.266 120.639 120.400 -0.045 0.000 2.098 458 K HA -0.041 4.279 4.320 0.001 0.000 0.203 458 K C 1.784 178.357 176.600 -0.044 0.000 1.051 458 K CA 1.979 58.242 56.287 -0.040 0.000 0.957 458 K CB -0.178 32.292 32.500 -0.050 0.000 0.738 458 K HN 0.273 nan 8.250 nan 0.000 0.447 459 T N -2.378 112.134 114.554 -0.069 0.000 3.014 459 T HA 0.192 4.543 4.350 0.001 0.000 0.250 459 T C 0.215 174.878 174.700 -0.062 0.000 1.060 459 T CA -0.216 61.840 62.100 -0.073 0.000 1.040 459 T CB 0.065 68.868 68.868 -0.107 0.000 0.971 459 T HN -0.052 nan 8.240 nan 0.000 0.497 460 E N 2.263 122.430 120.200 -0.056 0.000 2.490 460 E HA 0.187 4.537 4.350 0.001 0.000 0.232 460 E C 0.880 177.508 176.600 0.047 0.000 1.091 460 E CA -0.102 56.298 56.400 -0.000 0.000 1.050 460 E CB 0.786 30.497 29.700 0.019 0.000 1.342 460 E HN 0.399 nan 8.360 nan 0.000 0.454 461 T N 0.478 115.053 114.554 0.035 0.000 2.897 461 T HA -0.220 4.130 4.350 0.001 0.000 0.271 461 T C 1.594 176.335 174.700 0.069 0.000 1.084 461 T CA 2.285 64.412 62.100 0.046 0.000 1.123 461 T CB 0.301 69.186 68.868 0.029 0.000 0.865 461 T HN 0.474 nan 8.240 nan 0.000 0.496 462 E N 0.420 120.668 120.200 0.080 0.000 2.318 462 E HA 0.130 4.481 4.350 0.001 0.000 0.193 462 E C 1.347 178.037 176.600 0.150 0.000 0.998 462 E CA 0.818 57.276 56.400 0.096 0.000 0.859 462 E CB -0.697 29.049 29.700 0.078 0.000 0.812 462 E HN 0.786 nan 8.360 nan 0.000 0.492 463 T N 0.844 115.499 114.554 0.168 0.000 2.794 463 T HA 0.390 4.740 4.350 0.001 0.000 0.296 463 T C 0.548 175.456 174.700 0.347 0.000 0.949 463 T CA 0.025 62.283 62.100 0.264 0.000 1.101 463 T CB 0.888 69.878 68.868 0.203 0.000 0.905 463 T HN 0.331 nan 8.240 nan 0.000 0.516 464 S N 4.115 120.092 115.700 0.461 0.000 2.617 464 S HA 0.627 5.097 4.470 0.001 0.000 0.269 464 S C -0.253 174.537 174.600 0.316 0.000 1.292 464 S CA -1.054 57.301 58.200 0.258 0.000 1.010 464 S CB 0.349 63.587 63.200 0.062 0.000 0.944 464 S HN 0.745 nan 8.310 nan 0.000 0.536 465 L N 1.658 123.001 121.223 0.200 0.000 2.356 465 L HA 0.407 4.748 4.340 0.001 0.000 0.277 465 L C -0.047 176.909 176.870 0.143 0.000 0.996 465 L CA -0.924 54.049 54.840 0.222 0.000 0.822 465 L CB 1.450 43.647 42.059 0.230 0.000 1.256 465 L HN 0.830 nan 8.230 nan 0.000 0.413 466 H N 5.408 124.507 119.070 0.048 0.000 3.094 466 H HA 0.001 4.557 4.556 0.000 0.000 0.320 466 H C -1.465 173.883 175.328 0.034 0.000 1.000 466 H CA -0.402 55.651 56.048 0.008 0.000 1.413 466 H CB 1.085 30.841 29.762 -0.010 0.000 1.405 466 H HN 0.336 nan 8.280 nan 0.000 0.586 467 P HA -0.221 nan 4.420 nan 0.000 0.218 467 P C 1.602 178.933 177.300 0.052 0.000 1.148 467 P CA 0.840 63.892 63.100 -0.079 0.000 0.822 467 P CB 0.294 31.894 31.700 -0.166 0.000 0.784 468 L N -0.681 120.668 121.223 0.210 0.000 2.027 468 L HA -0.091 4.249 4.340 0.001 0.000 0.206 468 L C 2.313 179.264 176.870 0.134 0.000 1.074 468 L CA 1.693 56.656 54.840 0.206 0.000 0.745 468 L CB -1.569 40.658 42.059 0.280 0.000 0.898 468 L HN -0.182 nan 8.230 nan 0.000 0.433 469 L N -0.128 121.217 121.223 0.204 0.000 2.275 469 L HA -0.133 4.208 4.340 0.001 0.000 0.215 469 L C 2.929 179.897 176.870 0.163 0.000 1.119 469 L CA 1.987 56.914 54.840 0.145 0.000 0.790 469 L CB -1.724 40.488 42.059 0.255 0.000 0.919 469 L HN 0.553 nan 8.230 nan 0.000 0.443 470 Q N -0.964 118.936 119.800 0.167 0.000 2.172 470 Q HA -0.133 4.207 4.340 0.001 0.000 0.200 470 Q C 1.975 178.024 176.000 0.083 0.000 0.964 470 Q CA 1.332 57.227 55.803 0.153 0.000 0.855 470 Q CB -0.520 28.283 28.738 0.108 0.000 0.918 470 Q HN 0.464 nan 8.270 nan 0.000 0.444 471 E N 0.057 120.277 120.200 0.033 0.000 2.274 471 E HA 0.022 4.372 4.350 0.001 0.000 0.194 471 E C 1.908 178.462 176.600 -0.076 0.000 0.996 471 E CA 0.613 57.006 56.400 -0.011 0.000 0.840 471 E CB 0.038 29.730 29.700 -0.013 0.000 0.772 471 E HN 0.757 nan 8.360 nan 0.000 0.491 472 I N -0.242 120.240 120.570 -0.147 0.000 2.277 472 I HA -0.235 3.935 4.170 0.001 0.000 0.243 472 I C 1.894 177.817 176.117 -0.324 0.000 1.094 472 I CA 0.895 62.006 61.300 -0.316 0.000 1.393 472 I CB -0.198 37.520 38.000 -0.470 0.000 1.078 472 I HN 0.042 nan 8.210 nan 0.000 0.417 473 Y N 0.850 121.130 120.300 -0.034 0.000 2.395 473 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 473 Y C 2.370 178.266 175.900 -0.008 0.000 1.123 473 Y CA 0.607 58.690 58.100 -0.028 0.000 1.227 473 Y CB -0.660 37.790 38.460 -0.016 0.000 1.012 473 Y HN 0.060 nan 8.280 nan 0.000 0.552 474 K N 0.311 120.787 120.400 0.126 0.000 2.227 474 K HA -0.212 4.108 4.320 0.001 0.000 0.208 474 K C -0.233 176.415 176.600 0.079 0.000 1.045 474 K CA 2.054 58.392 56.287 0.085 0.000 0.931 474 K CB -0.041 32.488 32.500 0.048 0.000 0.721 474 K HN 0.274 nan 8.250 nan 0.000 0.469 475 D N -2.902 117.547 120.400 0.083 0.000 2.714 475 D HA 0.579 5.219 4.640 0.001 0.000 0.278 475 D C -0.150 176.254 176.300 0.172 0.000 1.102 475 D CA 0.351 54.419 54.000 0.113 0.000 1.108 475 D CB 1.492 42.365 40.800 0.122 0.000 1.444 475 D HN 0.154 nan 8.370 nan 0.000 0.568 476 M N 0.000 119.721 119.600 0.201 0.000 2.572 476 M HA 0.000 4.480 4.480 0.001 0.000 0.227 476 M CA 0.000 nan 55.300 nan 0.000 0.988 476 M CB 0.000 nan 32.600 nan 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411