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 3g3u_1_B DATA FIRST_RESID 193 DATA SEQUENCE NFVRQTTKYW VHPDNITELK LIILKHLPVL VFNTNXXFER EDSAITSIYF DATA SEQUENCE DNENLDLYYG RLRKDEGAEA HRLRWYGGMS TDTIFVERKT HREDWTGEKS DATA SEQUENCE VKARFALKER HVNDFLKGKY TVDQVFAKMR KEGKKPMNEI ENLEALASEI DATA SEQUENCE QYVMLKKKLR PVVRSFYNRT AFQLPGDARV RISLDTELTM VREDNFDGVD DATA SEQUENCE RTHKNWRRTD IGVDWPFKQL DDKDICRFPY AVLEVKLQTQ LGQEPPEWVR DATA SEQUENCE ELVGSHLVEP VPKFSKFIHG VATLLNDKVD SIPFWLP 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 193 N HA 0.000 nan 4.740 nan 0.000 0.220 193 N C 0.000 175.511 175.510 0.001 0.000 1.280 193 N CA 0.000 53.050 53.050 0.001 0.000 0.885 193 N CB 0.000 38.488 38.487 0.002 0.000 1.341 194 F N 0.988 120.938 119.950 0.000 0.000 2.529 194 F HA 0.797 5.310 4.527 -0.023 0.000 0.320 194 F C -0.284 175.515 175.800 -0.002 0.000 1.118 194 F CA -1.386 56.614 58.000 0.001 0.000 0.915 194 F CB 1.075 40.077 39.000 0.003 0.000 1.161 194 F HN 0.192 nan 8.300 nan 0.000 0.445 195 V N 3.137 123.049 119.914 -0.004 0.000 2.383 195 V HA 0.731 4.837 4.120 -0.023 0.000 0.275 195 V C 0.304 176.394 176.094 -0.006 0.000 1.036 195 V CA -0.779 61.517 62.300 -0.006 0.000 0.889 195 V CB 0.674 32.492 31.823 -0.008 0.000 0.985 195 V HN 1.334 nan 8.190 nan 0.000 0.459 196 R N 3.742 124.239 120.500 -0.005 0.000 2.368 196 R HA 0.778 5.104 4.340 -0.023 0.000 0.302 196 R C -0.262 176.035 176.300 -0.004 0.000 1.002 196 R CA -0.633 55.466 56.100 -0.003 0.000 0.929 196 R CB 1.218 31.518 30.300 0.000 0.000 1.073 196 R HN 0.969 nan 8.270 nan 0.000 0.464 197 Q N 0.098 119.896 119.800 -0.004 0.000 2.345 197 Q HA 0.647 4.973 4.340 -0.023 0.000 0.275 197 Q C -1.305 174.696 176.000 0.002 0.000 1.063 197 Q CA -0.620 55.180 55.803 -0.005 0.000 0.819 197 Q CB 2.523 31.254 28.738 -0.011 0.000 1.356 197 Q HN 0.486 nan 8.270 nan 0.000 0.418 198 T N 2.660 117.215 114.554 0.001 0.000 2.848 198 T HA 0.698 5.034 4.350 -0.023 0.000 0.285 198 T C -0.988 173.701 174.700 -0.017 0.000 0.995 198 T CA -0.475 61.630 62.100 0.008 0.000 0.970 198 T CB 1.528 70.404 68.868 0.013 0.000 0.976 198 T HN 0.740 nan 8.240 nan 0.000 0.441 199 T N 0.826 115.370 114.554 -0.016 0.000 2.893 199 T HA 0.726 5.062 4.350 -0.023 0.000 0.293 199 T C -0.864 173.702 174.700 -0.222 0.000 1.027 199 T CA -1.111 60.899 62.100 -0.150 0.000 0.988 199 T CB 1.856 70.630 68.868 -0.157 0.000 1.043 199 T HN 0.399 nan 8.240 nan 0.000 0.461 200 K N 1.146 121.282 120.400 -0.440 0.000 2.281 200 K HA 0.735 5.042 4.320 -0.023 0.000 0.242 200 K C -1.511 174.685 176.600 -0.673 0.000 0.971 200 K CA -0.893 55.203 56.287 -0.319 0.000 0.834 200 K CB 1.834 34.264 32.500 -0.117 0.000 1.181 200 K HN 0.684 nan 8.250 nan 0.000 0.435 201 Y N -0.653 119.591 120.300 -0.094 0.000 2.581 201 Y HA 0.340 4.874 4.550 -0.026 0.000 0.337 201 Y C -1.079 174.816 175.900 -0.008 0.000 1.108 201 Y CA -1.141 56.889 58.100 -0.116 0.000 1.033 201 Y CB 1.196 39.621 38.460 -0.058 0.000 1.318 201 Y HN 0.429 nan 8.280 nan 0.000 0.459 202 W N 1.711 123.001 121.300 -0.018 0.000 2.449 202 W HA 0.703 5.347 4.660 -0.027 0.000 0.331 202 W C -1.040 175.430 176.519 -0.081 0.000 1.119 202 W CA -1.417 55.878 57.345 -0.084 0.000 1.240 202 W CB 1.421 30.823 29.460 -0.097 0.000 1.251 202 W HN 0.123 nan 8.180 nan 0.000 0.576 203 V N 3.392 123.373 119.914 0.112 0.000 2.443 203 V HA 0.134 4.241 4.120 -0.023 0.000 0.293 203 V C -0.275 175.770 176.094 -0.082 0.000 1.021 203 V CA -1.092 61.225 62.300 0.028 0.000 0.848 203 V CB 0.735 32.579 31.823 0.035 0.000 0.998 203 V HN 0.367 nan 8.190 nan 0.000 0.424 204 H N 6.428 125.339 119.070 -0.266 0.000 2.972 204 H HA 0.114 4.656 4.556 -0.023 0.000 0.343 204 H C -1.545 173.746 175.328 -0.062 0.000 1.054 204 H CA -1.080 54.818 56.048 -0.250 0.000 1.412 204 H CB 0.448 30.080 29.762 -0.217 0.000 1.385 204 H HN 0.384 nan 8.280 nan 0.000 0.600 205 P HA -0.139 nan 4.420 nan 0.000 0.218 205 P C 0.525 177.867 177.300 0.070 0.000 1.149 205 P CA 1.184 64.329 63.100 0.075 0.000 0.817 205 P CB 0.389 32.137 31.700 0.079 0.000 0.785 206 D N -1.326 119.125 120.400 0.085 0.000 2.363 206 D HA -0.018 4.608 4.640 -0.023 0.000 0.226 206 D C 0.907 177.232 176.300 0.042 0.000 1.020 206 D CA 0.561 54.597 54.000 0.061 0.000 0.892 206 D CB -0.287 40.550 40.800 0.062 0.000 0.900 206 D HN 0.184 nan 8.370 nan 0.000 0.531 207 N N -0.033 118.690 118.700 0.037 0.000 2.205 207 N HA 0.146 4.873 4.740 -0.023 0.000 0.201 207 N C 1.814 177.322 175.510 -0.003 0.000 1.128 207 N CA -0.175 52.877 53.050 0.003 0.000 0.867 207 N CB 0.866 39.334 38.487 -0.030 0.000 0.996 207 N HN 0.222 nan 8.380 nan 0.000 0.503 208 I N 1.139 121.719 120.570 0.017 0.000 2.127 208 I HA -0.293 3.863 4.170 -0.023 0.000 0.241 208 I C 2.506 178.633 176.117 0.016 0.000 1.075 208 I CA 1.633 62.945 61.300 0.020 0.000 1.334 208 I CB -0.564 37.457 38.000 0.035 0.000 1.040 208 I HN 0.215 nan 8.210 nan 0.000 0.405 209 T N -1.536 113.029 114.554 0.018 0.000 2.674 209 T HA -0.284 4.053 4.350 -0.023 0.000 0.265 209 T C 1.744 176.445 174.700 0.001 0.000 1.039 209 T CA 1.658 63.768 62.100 0.016 0.000 1.150 209 T CB -0.603 68.275 68.868 0.017 0.000 0.864 209 T HN 0.458 nan 8.240 nan 0.000 0.427 210 E N 0.522 120.718 120.200 -0.005 0.000 2.085 210 E HA -0.157 4.179 4.350 -0.023 0.000 0.194 210 E C 2.195 178.774 176.600 -0.036 0.000 0.994 210 E CA 1.227 57.617 56.400 -0.017 0.000 0.801 210 E CB -0.288 29.403 29.700 -0.014 0.000 0.743 210 E HN 0.485 nan 8.360 nan 0.000 0.453 211 L N 1.301 122.497 121.223 -0.046 0.000 2.017 211 L HA -0.182 4.145 4.340 -0.023 0.000 0.208 211 L C 2.091 178.911 176.870 -0.082 0.000 1.073 211 L CA 1.940 56.740 54.840 -0.067 0.000 0.745 211 L CB -0.257 41.762 42.059 -0.067 0.000 0.894 211 L HN -0.026 nan 8.230 nan 0.000 0.432 212 K N -0.633 119.734 120.400 -0.055 0.000 2.057 212 K HA -0.153 4.153 4.320 -0.023 0.000 0.207 212 K C 2.094 178.649 176.600 -0.075 0.000 1.049 212 K CA 1.774 58.023 56.287 -0.064 0.000 0.931 212 K CB -0.376 32.159 32.500 0.058 0.000 0.714 212 K HN 0.335 nan 8.250 nan 0.000 0.440 213 L N 0.760 121.958 121.223 -0.042 0.000 2.042 213 L HA -0.215 4.112 4.340 -0.023 0.000 0.210 213 L C 2.336 179.162 176.870 -0.074 0.000 1.076 213 L CA 1.228 56.040 54.840 -0.046 0.000 0.749 213 L CB -0.417 41.623 42.059 -0.030 0.000 0.893 213 L HN 0.209 nan 8.230 nan 0.000 0.432 214 I N -0.268 120.263 120.570 -0.065 0.000 2.226 214 I HA -0.313 3.843 4.170 -0.023 0.000 0.245 214 I C 2.409 178.488 176.117 -0.063 0.000 1.100 214 I CA 1.439 62.714 61.300 -0.042 0.000 1.374 214 I CB -0.178 37.823 38.000 0.001 0.000 1.057 214 I HN 0.179 nan 8.210 nan 0.000 0.413 215 I N 0.489 120.978 120.570 -0.136 0.000 2.286 215 I HA -0.282 3.874 4.170 -0.023 0.000 0.248 215 I C 2.081 178.039 176.117 -0.265 0.000 1.115 215 I CA 1.364 62.519 61.300 -0.243 0.000 1.392 215 I CB -0.219 37.437 38.000 -0.574 0.000 1.065 215 I HN 0.213 nan 8.210 nan 0.000 0.418 216 L N 0.668 121.773 121.223 -0.198 0.000 2.675 216 L HA -0.096 4.230 4.340 -0.023 0.000 0.238 216 L C 1.581 178.334 176.870 -0.195 0.000 1.155 216 L CA 0.741 55.514 54.840 -0.113 0.000 0.881 216 L CB -0.389 41.654 42.059 -0.026 0.000 1.008 216 L HN 0.195 nan 8.230 nan 0.000 0.443 217 K N -1.395 118.806 120.400 -0.332 0.000 2.387 217 K HA 0.122 4.428 4.320 -0.023 0.000 0.198 217 K C 0.729 176.740 176.600 -0.981 0.000 1.022 217 K CA 0.153 56.099 56.287 -0.568 0.000 1.128 217 K CB 0.381 32.518 32.500 -0.605 0.000 0.853 217 K HN 0.381 nan 8.250 nan 0.000 0.523 218 H N -1.155 117.624 119.070 -0.486 0.000 3.412 218 H HA 0.250 4.791 4.556 -0.025 0.000 0.233 218 H C 0.010 175.157 175.328 -0.301 0.000 0.953 218 H CA 0.046 55.727 56.048 -0.613 0.000 1.049 218 H CB 1.178 30.029 29.762 -1.518 0.000 1.406 218 H HN -0.073 nan 8.280 nan 0.000 0.557 219 L N 3.157 124.333 121.223 -0.078 0.000 2.401 219 L HA 0.432 4.758 4.340 -0.023 0.000 0.266 219 L C -2.606 174.365 176.870 0.168 0.000 0.991 219 L CA -1.944 52.950 54.840 0.090 0.000 0.818 219 L CB 3.038 45.216 42.059 0.198 0.000 1.321 219 L HN -0.117 nan 8.230 nan 0.000 0.413 220 P HA 0.135 nan 4.420 nan 0.000 0.281 220 P C -0.667 176.748 177.300 0.191 0.000 1.249 220 P CA -0.344 62.846 63.100 0.150 0.000 0.810 220 P CB 2.251 33.994 31.700 0.071 0.000 1.008 221 V N 3.938 123.902 119.914 0.085 0.000 2.686 221 V HA 0.175 4.282 4.120 -0.023 0.000 0.295 221 V C -0.119 175.888 176.094 -0.146 0.000 1.055 221 V CA -0.367 61.799 62.300 -0.224 0.000 1.050 221 V CB -0.077 31.606 31.823 -0.234 0.000 0.984 221 V HN 0.283 nan 8.190 nan 0.000 0.482 222 L N 7.186 128.292 121.223 -0.194 0.000 2.307 222 L HA 0.629 4.956 4.340 -0.023 0.000 0.282 222 L C -0.454 176.392 176.870 -0.040 0.000 1.051 222 L CA -0.753 54.042 54.840 -0.076 0.000 0.804 222 L CB 1.695 43.727 42.059 -0.044 0.000 1.197 222 L HN 0.634 nan 8.230 nan 0.000 0.431 223 V N 0.142 120.060 119.914 0.007 0.000 2.444 223 V HA 0.435 4.541 4.120 -0.023 0.000 0.294 223 V C -0.522 175.626 176.094 0.091 0.000 1.022 223 V CA -0.780 61.556 62.300 0.059 0.000 0.850 223 V CB 1.343 33.193 31.823 0.045 0.000 0.992 223 V HN 0.544 nan 8.190 nan 0.000 0.426 224 F N 4.705 124.659 119.950 0.008 0.000 2.541 224 F HA 0.410 4.883 4.527 -0.088 0.000 0.378 224 F C 0.722 176.533 175.800 0.019 0.000 1.068 224 F CA 0.009 58.010 58.000 0.001 0.000 1.199 224 F CB 0.456 39.450 39.000 -0.010 0.000 1.091 224 F HN 0.798 nan 8.300 nan 0.000 0.555 225 N N 4.117 122.380 118.700 -0.728 0.000 2.438 225 N HA -0.015 4.711 4.740 -0.023 0.000 0.267 225 N C 0.257 175.397 175.510 -0.616 0.000 1.222 225 N CA 0.476 53.208 53.050 -0.530 0.000 0.930 225 N CB 0.798 39.054 38.487 -0.386 0.000 1.083 225 N HN 0.759 nan 8.380 nan 0.000 0.476 226 T N 1.558 115.975 114.554 -0.229 0.000 3.252 226 T HA 0.215 4.551 4.350 -0.023 0.000 0.286 226 T C 0.819 175.496 174.700 -0.038 0.000 1.013 226 T CA 0.262 62.314 62.100 -0.080 0.000 0.914 226 T CB -1.168 67.736 68.868 0.060 0.000 1.131 226 T HN 0.687 nan 8.240 nan 0.000 0.529 231 E N 4.677 124.271 120.200 -1.009 0.000 2.293 231 E HA 0.343 4.680 4.350 -0.023 0.000 0.270 231 E C 0.055 176.043 176.600 -1.020 0.000 0.879 231 E CA -1.060 54.897 56.400 -0.737 0.000 0.756 231 E CB 2.579 32.109 29.700 -0.284 0.000 1.208 231 E HN 0.775 nan 8.360 nan 0.000 0.428 232 R N 1.728 121.956 120.500 -0.453 0.000 2.139 232 R HA -0.206 4.120 4.340 -0.023 0.000 0.243 232 R C 1.176 177.414 176.300 -0.104 0.000 1.145 232 R CA 1.811 57.819 56.100 -0.155 0.000 0.976 232 R CB 0.139 30.459 30.300 0.033 0.000 0.866 232 R HN 0.564 nan 8.270 nan 0.000 0.449 233 E N -0.142 119.997 120.200 -0.101 0.000 2.338 233 E HA -0.153 4.184 4.350 -0.023 0.000 0.197 233 E C 1.054 177.644 176.600 -0.017 0.000 1.007 233 E CA 0.804 57.204 56.400 -0.000 0.000 0.849 233 E CB 0.046 29.764 29.700 0.030 0.000 0.774 233 E HN 0.431 nan 8.360 nan 0.000 0.506 234 D N 0.392 120.721 120.400 -0.118 0.000 2.178 234 D HA -0.114 4.512 4.640 -0.023 0.000 0.201 234 D C 1.972 178.271 176.300 -0.002 0.000 0.980 234 D CA 1.281 55.246 54.000 -0.058 0.000 0.842 234 D CB -0.161 40.572 40.800 -0.112 0.000 0.948 234 D HN 0.149 nan 8.370 nan 0.000 0.472 235 S N -0.494 115.207 115.700 0.002 0.000 2.593 235 S HA 0.313 4.770 4.470 -0.023 0.000 0.217 235 S C 0.939 175.483 174.600 -0.093 0.000 0.966 235 S CA -0.304 57.896 58.200 0.000 0.000 0.914 235 S CB 0.068 63.291 63.200 0.039 0.000 0.776 235 S HN 0.186 nan 8.310 nan 0.000 0.523 236 A N 1.847 124.617 122.820 -0.084 0.000 2.401 236 A HA 0.662 4.968 4.320 -0.023 0.000 0.259 236 A C -0.072 177.288 177.584 -0.373 0.000 1.103 236 A CA -0.399 51.516 52.037 -0.204 0.000 0.789 236 A CB -0.053 18.993 19.000 0.077 0.000 1.035 236 A HN 0.585 nan 8.150 nan 0.000 0.491 237 I N 2.093 122.212 120.570 -0.752 0.000 2.499 237 I HA 0.348 4.504 4.170 -0.023 0.000 0.288 237 I C -0.508 175.021 176.117 -0.981 0.000 1.048 237 I CA -0.255 60.494 61.300 -0.919 0.000 1.062 237 I CB 2.506 39.880 38.000 -1.044 0.000 1.238 237 I HN 0.550 nan 8.210 nan 0.000 0.426 238 T N 3.686 117.655 114.554 -0.975 0.000 2.848 238 T HA 0.494 4.830 4.350 -0.023 0.000 0.285 238 T C -0.506 173.787 174.700 -0.678 0.000 0.995 238 T CA -0.631 60.961 62.100 -0.847 0.000 0.970 238 T CB 1.794 69.847 68.868 -1.358 0.000 0.976 238 T HN 0.488 nan 8.240 nan 0.000 0.441 239 S N 2.827 118.339 115.700 -0.314 0.000 2.594 239 S HA 0.523 4.980 4.470 -0.023 0.000 0.296 239 S C -0.506 174.073 174.600 -0.035 0.000 1.124 239 S CA -0.837 57.246 58.200 -0.195 0.000 1.011 239 S CB 0.843 63.858 63.200 -0.307 0.000 1.016 239 S HN 0.520 nan 8.310 nan 0.000 0.485 240 I N 3.510 124.157 120.570 0.127 0.000 2.297 240 I HA 0.265 4.421 4.170 -0.023 0.000 0.291 240 I C -0.664 175.592 176.117 0.232 0.000 1.033 240 I CA -0.574 60.880 61.300 0.256 0.000 1.253 240 I CB -0.586 37.715 38.000 0.501 0.000 1.396 240 I HN 0.604 nan 8.210 nan 0.000 0.476 241 Y N 5.938 126.368 120.300 0.218 0.000 2.304 241 Y HA 0.334 4.870 4.550 -0.023 0.000 0.328 241 Y C 0.212 176.237 175.900 0.208 0.000 1.123 241 Y CA 0.229 58.415 58.100 0.144 0.000 1.218 241 Y CB 0.894 39.327 38.460 -0.046 0.000 1.207 241 Y HN 0.342 nan 8.280 nan 0.000 0.495 242 F N 2.073 122.110 119.950 0.145 0.000 2.432 242 F HA 0.410 4.923 4.527 -0.024 0.000 0.329 242 F C 0.165 176.078 175.800 0.187 0.000 1.076 242 F CA -0.271 57.825 58.000 0.159 0.000 1.018 242 F CB 1.456 40.532 39.000 0.125 0.000 1.201 242 F HN 0.492 nan 8.300 nan 0.000 0.489 243 D N 0.185 120.785 120.400 0.334 0.000 2.738 243 D HA 0.184 4.810 4.640 -0.023 0.000 0.308 243 D C -1.632 174.851 176.300 0.304 0.000 1.311 243 D CA -0.447 53.758 54.000 0.342 0.000 0.799 243 D CB 1.380 42.441 40.800 0.435 0.000 1.332 243 D HN 0.485 nan 8.370 nan 0.000 0.441 244 N N -0.745 118.112 118.700 0.261 0.000 2.741 244 N HA 0.264 4.991 4.740 -0.023 0.000 0.310 244 N C 0.578 176.130 175.510 0.071 0.000 1.295 244 N CA -0.495 52.676 53.050 0.201 0.000 0.893 244 N CB 0.533 39.092 38.487 0.119 0.000 1.247 244 N HN 0.445 nan 8.380 nan 0.000 0.596 245 E N -1.080 119.047 120.200 -0.122 0.000 2.204 245 E HA -0.068 4.269 4.350 -0.023 0.000 0.194 245 E C 0.322 176.663 176.600 -0.432 0.000 0.989 245 E CA 0.697 56.702 56.400 -0.659 0.000 0.824 245 E CB -0.060 29.372 29.700 -0.447 0.000 0.756 245 E HN 0.426 nan 8.360 nan 0.000 0.477 246 N N 0.533 119.145 118.700 -0.148 0.000 2.515 246 N HA -0.032 4.695 4.740 -0.023 0.000 0.185 246 N C 0.255 175.830 175.510 0.108 0.000 1.109 246 N CA 0.454 53.487 53.050 -0.029 0.000 0.903 246 N CB 0.116 38.612 38.487 0.014 0.000 0.969 246 N HN 0.205 nan 8.380 nan 0.000 0.450 247 L N 0.521 121.790 121.223 0.077 0.000 3.717 247 L HA -0.269 4.058 4.340 -0.023 0.000 0.414 247 L C 0.402 177.474 176.870 0.336 0.000 1.228 247 L CA -0.115 54.833 54.840 0.179 0.000 0.918 247 L CB -1.225 40.850 42.059 0.027 0.000 1.865 247 L HN 0.059 nan 8.230 nan 0.000 0.922 248 D N 0.338 120.907 120.400 0.283 0.000 2.133 248 D HA -0.174 4.452 4.640 -0.023 0.000 0.195 248 D C 2.023 178.508 176.300 0.309 0.000 0.997 248 D CA 1.574 55.744 54.000 0.283 0.000 0.840 248 D CB 0.067 40.980 40.800 0.188 0.000 0.947 248 D HN 0.552 nan 8.370 nan 0.000 0.452 249 L N -0.505 120.919 121.223 0.336 0.000 2.109 249 L HA -0.159 4.167 4.340 -0.023 0.000 0.207 249 L C 2.466 179.594 176.870 0.432 0.000 1.086 249 L CA 0.783 55.853 54.840 0.383 0.000 0.760 249 L CB -0.554 41.756 42.059 0.418 0.000 0.910 249 L HN 0.073 nan 8.230 nan 0.000 0.437 250 Y N 0.197 120.647 120.300 0.249 0.000 2.128 250 Y HA -0.338 4.198 4.550 -0.024 0.000 0.284 250 Y C 2.514 178.311 175.900 -0.172 0.000 1.154 250 Y CA 1.713 59.724 58.100 -0.147 0.000 1.149 250 Y CB -0.515 37.667 38.460 -0.462 0.000 0.976 250 Y HN 0.007 nan 8.280 nan 0.000 0.505 251 Y N 0.068 120.397 120.300 0.047 0.000 2.200 251 Y HA -0.064 4.473 4.550 -0.022 0.000 0.290 251 Y C 2.750 178.599 175.900 -0.086 0.000 1.137 251 Y CA 1.389 59.442 58.100 -0.078 0.000 1.163 251 Y CB -1.106 37.390 38.460 0.060 0.000 0.988 251 Y HN 0.223 nan 8.280 nan 0.000 0.518 252 G N -0.175 108.718 108.800 0.156 0.000 2.418 252 G HA2 -0.213 3.734 3.960 -0.023 0.000 0.217 252 G HA3 -0.213 3.734 3.960 -0.023 0.000 0.217 252 G C 1.856 176.773 174.900 0.028 0.000 1.158 252 G CA 0.701 45.866 45.100 0.107 0.000 0.771 252 G HN 0.163 nan 8.290 nan 0.000 0.545 253 R N -0.387 120.119 120.500 0.009 0.000 2.090 253 R HA 0.105 4.431 4.340 -0.023 0.000 0.228 253 R C 2.424 178.628 176.300 -0.161 0.000 1.110 253 R CA 0.483 56.562 56.100 -0.035 0.000 0.973 253 R CB -1.075 29.277 30.300 0.087 0.000 0.869 253 R HN 0.432 nan 8.270 nan 0.000 0.440 254 L N 1.377 122.421 121.223 -0.298 0.000 2.046 254 L HA -0.108 4.218 4.340 -0.023 0.000 0.208 254 L C 2.030 178.797 176.870 -0.170 0.000 1.077 254 L CA 1.821 56.453 54.840 -0.346 0.000 0.747 254 L CB -0.231 41.469 42.059 -0.598 0.000 0.896 254 L HN -0.028 nan 8.230 nan 0.000 0.432 255 R N -0.398 120.038 120.500 -0.107 0.000 2.240 255 R HA 0.049 4.376 4.340 -0.023 0.000 0.203 255 R C 0.203 176.459 176.300 -0.072 0.000 1.011 255 R CA 0.256 56.327 56.100 -0.048 0.000 1.007 255 R CB 0.004 30.307 30.300 0.005 0.000 0.911 255 R HN 0.240 nan 8.270 nan 0.000 0.468 256 K N 1.871 122.184 120.400 -0.145 0.000 3.125 256 K HA -0.119 4.187 4.320 -0.023 0.000 0.268 256 K C -1.133 175.410 176.600 -0.096 0.000 1.078 256 K CA 0.480 56.569 56.287 -0.330 0.000 0.775 256 K CB -1.125 31.061 32.500 -0.522 0.000 1.253 256 K HN 0.254 nan 8.250 nan 0.000 0.486 257 D N 1.842 122.263 120.400 0.035 0.000 2.548 257 D HA -0.064 4.563 4.640 -0.023 0.000 0.231 257 D C 0.750 177.188 176.300 0.229 0.000 1.142 257 D CA 0.449 54.531 54.000 0.136 0.000 0.866 257 D CB 0.563 41.438 40.800 0.124 0.000 1.190 257 D HN 0.201 nan 8.370 nan 0.000 0.469 258 E N 0.397 120.733 120.200 0.227 0.000 2.558 258 E HA 0.171 4.508 4.350 -0.023 0.000 0.255 258 E C 1.127 177.799 176.600 0.120 0.000 0.968 258 E CA 0.836 57.318 56.400 0.136 0.000 0.939 258 E CB -0.156 29.626 29.700 0.137 0.000 0.921 258 E HN 0.620 nan 8.360 nan 0.000 0.477 259 G N 2.699 111.540 108.800 0.068 0.000 2.162 259 G HA2 -0.285 3.661 3.960 -0.023 0.000 0.260 259 G HA3 -0.285 3.661 3.960 -0.023 0.000 0.260 259 G C 0.404 175.380 174.900 0.127 0.000 0.976 259 G CA 0.251 45.395 45.100 0.073 0.000 0.655 259 G HN 1.090 nan 8.290 nan 0.000 0.533 260 A N 0.164 123.087 122.820 0.173 0.000 2.522 260 A HA 0.528 4.834 4.320 -0.023 0.000 0.256 260 A C 0.516 178.196 177.584 0.160 0.000 1.086 260 A CA 0.608 52.743 52.037 0.164 0.000 0.763 260 A CB 0.171 19.253 19.000 0.137 0.000 1.024 260 A HN 0.564 nan 8.150 nan 0.000 0.502 261 E N 0.864 121.167 120.200 0.171 0.000 2.242 261 E HA 0.573 4.910 4.350 -0.023 0.000 0.275 261 E C -0.181 176.516 176.600 0.161 0.000 1.002 261 E CA -0.448 56.034 56.400 0.137 0.000 0.841 261 E CB 1.805 31.616 29.700 0.185 0.000 1.109 261 E HN 0.767 nan 8.360 nan 0.000 0.394 262 A N 3.150 126.000 122.820 0.050 0.000 2.342 262 A HA 0.479 4.786 4.320 -0.023 0.000 0.323 262 A C -1.161 176.367 177.584 -0.092 0.000 1.125 262 A CA -0.628 51.432 52.037 0.039 0.000 0.785 262 A CB 0.861 19.897 19.000 0.059 0.000 1.221 262 A HN 0.643 nan 8.150 nan 0.000 0.463 263 H N 2.059 121.136 119.070 0.011 0.000 2.589 263 H HA 0.524 5.067 4.556 -0.021 0.000 0.335 263 H C -0.437 174.868 175.328 -0.039 0.000 1.019 263 H CA -0.407 55.642 56.048 0.001 0.000 1.213 263 H CB 1.720 31.496 29.762 0.024 0.000 1.472 263 H HN 0.860 nan 8.280 nan 0.000 0.508 264 R N 2.295 122.750 120.500 -0.075 0.000 2.698 264 R HA 0.475 4.801 4.340 -0.023 0.000 0.275 264 R C -1.897 174.327 176.300 -0.127 0.000 1.001 264 R CA -1.092 54.885 56.100 -0.204 0.000 0.896 264 R CB 1.375 31.222 30.300 -0.754 0.000 1.218 264 R HN 0.144 nan 8.270 nan 0.000 0.462 265 L N 2.528 123.756 121.223 0.009 0.000 2.287 265 L HA 0.545 4.872 4.340 -0.023 0.000 0.287 265 L C 0.004 176.969 176.870 0.160 0.000 1.022 265 L CA -0.256 54.595 54.840 0.020 0.000 0.814 265 L CB 1.402 43.466 42.059 0.008 0.000 1.217 265 L HN 0.661 nan 8.230 nan 0.000 0.420 266 R N 3.057 123.613 120.500 0.094 0.000 2.670 266 R HA 0.686 5.012 4.340 -0.023 0.000 0.289 266 R C -1.795 174.653 176.300 0.246 0.000 0.965 266 R CA -0.698 55.436 56.100 0.057 0.000 0.899 266 R CB 1.764 31.986 30.300 -0.130 0.000 1.173 266 R HN 0.677 nan 8.270 nan 0.000 0.456 267 W N 2.973 124.239 121.300 -0.058 0.000 3.033 267 W HA 0.487 5.134 4.660 -0.023 0.000 0.336 267 W C -2.086 174.315 176.519 -0.196 0.000 1.173 267 W CA -1.160 56.183 57.345 -0.003 0.000 1.185 267 W CB 0.647 30.168 29.460 0.102 0.000 1.425 267 W HN 0.332 nan 8.180 nan 0.000 0.536 268 Y N 3.167 123.580 120.300 0.189 0.000 2.342 268 Y HA 0.620 5.200 4.550 0.048 0.000 0.334 268 Y C 1.154 177.118 175.900 0.106 0.000 1.067 268 Y CA 0.599 58.694 58.100 -0.008 0.000 1.128 268 Y CB 1.612 40.040 38.460 -0.054 0.000 1.200 268 Y HN 1.138 nan 8.280 nan 0.000 0.464 269 G N 1.122 110.011 108.800 0.149 0.000 2.568 269 G HA2 0.008 3.954 3.960 -0.023 0.000 0.222 269 G HA3 0.008 3.954 3.960 -0.023 0.000 0.222 269 G C 0.194 175.281 174.900 0.311 0.000 1.321 269 G CA -0.612 44.594 45.100 0.178 0.000 0.893 269 G HN 1.072 nan 8.290 nan 0.000 0.569 270 G N -1.958 106.997 108.800 0.258 0.000 2.563 270 G HA2 0.544 4.490 3.960 -0.023 0.000 0.283 270 G HA3 0.544 4.490 3.960 -0.023 0.000 0.283 270 G C 1.252 176.315 174.900 0.272 0.000 1.309 270 G CA 0.300 45.560 45.100 0.266 0.000 1.022 270 G HN 0.599 nan 8.290 nan 0.000 0.501 271 M N 0.747 120.446 119.600 0.165 0.000 2.549 271 M HA -0.046 4.421 4.480 -0.023 0.000 0.260 271 M C 2.563 178.826 176.300 -0.062 0.000 1.076 271 M CA 0.983 56.286 55.300 0.004 0.000 1.090 271 M CB -1.043 31.554 32.600 -0.004 0.000 1.418 271 M HN 0.611 nan 8.290 nan 0.000 0.486 272 S N -1.447 114.253 115.700 0.001 0.000 2.561 272 S HA -0.002 4.454 4.470 -0.023 0.000 0.225 272 S C 0.878 175.469 174.600 -0.014 0.000 0.977 272 S CA 0.010 58.203 58.200 -0.012 0.000 0.926 272 S CB -0.823 62.384 63.200 0.012 0.000 0.769 272 S HN 0.375 nan 8.310 nan 0.000 0.533 273 T N 3.056 117.613 114.554 0.005 0.000 2.829 273 T HA 0.112 4.448 4.350 -0.023 0.000 0.293 273 T C 0.455 175.122 174.700 -0.055 0.000 0.970 273 T CA 0.314 62.431 62.100 0.029 0.000 1.168 273 T CB 0.995 69.971 68.868 0.180 0.000 0.911 273 T HN 0.348 nan 8.240 nan 0.000 0.535 274 D N 2.076 122.451 120.400 -0.042 0.000 2.355 274 D HA 0.024 4.650 4.640 -0.023 0.000 0.206 274 D C 0.406 176.636 176.300 -0.116 0.000 1.010 274 D CA 0.380 54.332 54.000 -0.080 0.000 0.875 274 D CB 0.451 41.211 40.800 -0.067 0.000 0.966 274 D HN 0.439 nan 8.370 nan 0.000 0.512 275 T N 2.069 116.553 114.554 -0.115 0.000 2.729 275 T HA 0.287 4.623 4.350 -0.023 0.000 0.296 275 T C 0.018 174.527 174.700 -0.318 0.000 0.928 275 T CA -0.360 61.583 62.100 -0.263 0.000 1.045 275 T CB 0.849 69.533 68.868 -0.307 0.000 0.902 275 T HN -0.023 nan 8.240 nan 0.000 0.500 276 I N 4.003 124.322 120.570 -0.419 0.000 2.354 276 I HA 0.371 4.527 4.170 -0.023 0.000 0.292 276 I C -0.362 175.426 176.117 -0.548 0.000 0.989 276 I CA -1.050 60.037 61.300 -0.355 0.000 1.188 276 I CB 0.895 38.630 38.000 -0.442 0.000 1.342 276 I HN 0.519 nan 8.210 nan 0.000 0.457 277 F N 5.196 125.067 119.950 -0.131 0.000 2.404 277 F HA 0.289 4.816 4.527 0.000 0.000 0.358 277 F C 0.549 176.159 175.800 -0.317 0.000 1.120 277 F CA -0.649 57.228 58.000 -0.206 0.000 1.144 277 F CB 1.150 40.117 39.000 -0.054 0.000 1.133 277 F HN 0.068 nan 8.300 nan 0.000 0.495 278 V N 4.444 124.112 119.914 -0.410 0.000 2.353 278 V HA 0.201 4.308 4.120 -0.023 0.000 0.264 278 V C -0.027 175.937 176.094 -0.216 0.000 1.049 278 V CA -0.581 61.451 62.300 -0.447 0.000 0.896 278 V CB 0.033 31.343 31.823 -0.856 0.000 1.025 278 V HN 0.692 nan 8.190 nan 0.000 0.475 279 E N 4.714 124.851 120.200 -0.106 0.000 2.207 279 E HA 0.693 5.029 4.350 -0.023 0.000 0.270 279 E C -0.490 176.061 176.600 -0.082 0.000 0.927 279 E CA -0.969 55.398 56.400 -0.054 0.000 0.799 279 E CB 2.799 32.465 29.700 -0.056 0.000 1.172 279 E HN 0.504 nan 8.360 nan 0.000 0.404 280 R N 2.045 122.494 120.500 -0.085 0.000 2.538 280 R HA 0.290 4.617 4.340 -0.023 0.000 0.292 280 R C -1.290 174.940 176.300 -0.116 0.000 1.008 280 R CA -0.617 55.354 56.100 -0.215 0.000 0.896 280 R CB 1.216 31.365 30.300 -0.251 0.000 1.187 280 R HN 0.403 nan 8.270 nan 0.000 0.440 281 K N 2.122 122.458 120.400 -0.107 0.000 2.182 281 K HA 0.378 4.684 4.320 -0.023 0.000 0.262 281 K C -1.032 175.563 176.600 -0.009 0.000 0.957 281 K CA -0.615 55.659 56.287 -0.022 0.000 0.842 281 K CB 2.346 34.866 32.500 0.033 0.000 1.099 281 K HN 0.415 nan 8.250 nan 0.000 0.438 282 T N 1.715 116.278 114.554 0.015 0.000 2.840 282 T HA 0.126 4.462 4.350 -0.023 0.000 0.287 282 T C -1.171 173.560 174.700 0.052 0.000 0.991 282 T CA -0.670 61.451 62.100 0.035 0.000 0.964 282 T CB 0.449 69.323 68.868 0.009 0.000 0.954 282 T HN 0.535 nan 8.240 nan 0.000 0.438 283 H N 3.447 122.514 119.070 -0.005 0.000 2.580 283 H HA 0.550 5.091 4.556 -0.024 0.000 0.322 283 H C -0.208 175.080 175.328 -0.066 0.000 1.082 283 H CA -0.490 55.544 56.048 -0.024 0.000 1.383 283 H CB 0.532 30.291 29.762 -0.005 0.000 1.450 283 H HN 0.194 nan 8.280 nan 0.000 0.505 284 R N 3.973 123.997 120.500 -0.792 0.000 2.562 284 R HA 0.250 4.577 4.340 -0.023 0.000 0.298 284 R C -0.333 175.382 176.300 -0.974 0.000 0.961 284 R CA -0.951 54.726 56.100 -0.705 0.000 0.881 284 R CB 1.315 31.370 30.300 -0.407 0.000 1.159 284 R HN 0.761 nan 8.270 nan 0.000 0.450 285 E N 1.300 120.994 120.200 -0.843 0.000 2.383 285 E HA 0.058 4.394 4.350 -0.023 0.000 0.264 285 E C 1.081 177.280 176.600 -0.668 0.000 1.050 285 E CA 0.612 56.568 56.400 -0.740 0.000 0.896 285 E CB 0.653 29.729 29.700 -1.039 0.000 0.982 285 E HN 0.725 nan 8.360 nan 0.000 0.424 286 D N 3.704 123.897 120.400 -0.345 0.000 2.149 286 D HA -0.202 4.424 4.640 -0.023 0.000 0.194 286 D C 1.529 177.756 176.300 -0.122 0.000 1.001 286 D CA 2.035 55.936 54.000 -0.167 0.000 0.849 286 D CB -0.897 39.891 40.800 -0.021 0.000 0.939 286 D HN 0.758 nan 8.370 nan 0.000 0.449 287 W N 1.040 122.334 121.300 -0.010 0.000 2.699 287 W HA -0.035 4.613 4.660 -0.020 0.000 0.249 287 W C 1.766 178.279 176.519 -0.011 0.000 1.280 287 W CA 1.489 58.831 57.345 -0.006 0.000 1.345 287 W CB -1.150 28.311 29.460 0.002 0.000 1.128 287 W HN 0.354 nan 8.180 nan 0.000 0.642 288 T N -2.239 112.181 114.554 -0.224 0.000 3.055 288 T HA 0.225 4.561 4.350 -0.023 0.000 0.265 288 T C 1.889 176.564 174.700 -0.040 0.000 1.111 288 T CA 1.123 63.142 62.100 -0.135 0.000 1.118 288 T CB -0.613 68.015 68.868 -0.400 0.000 0.909 288 T HN 0.442 nan 8.240 nan 0.000 0.501 289 G N 1.023 109.792 108.800 -0.053 0.000 2.184 289 G HA2 -0.213 3.734 3.960 -0.023 0.000 0.264 289 G HA3 -0.213 3.734 3.960 -0.023 0.000 0.264 289 G C -0.129 174.733 174.900 -0.062 0.000 0.975 289 G CA 0.326 45.407 45.100 -0.031 0.000 0.642 289 G HN 0.638 nan 8.290 nan 0.000 0.536 290 E N 0.029 120.161 120.200 -0.112 0.000 2.232 290 E HA 0.569 4.906 4.350 -0.023 0.000 0.264 290 E C 0.042 176.560 176.600 -0.136 0.000 0.973 290 E CA -0.771 55.563 56.400 -0.110 0.000 0.849 290 E CB 1.170 30.802 29.700 -0.114 0.000 1.198 290 E HN 0.134 nan 8.360 nan 0.000 0.407 291 K N 0.586 120.922 120.400 -0.106 0.000 2.098 291 K HA 0.366 4.672 4.320 -0.023 0.000 0.258 291 K C -0.035 176.494 176.600 -0.119 0.000 0.973 291 K CA -0.555 55.670 56.287 -0.104 0.000 0.898 291 K CB 1.333 33.796 32.500 -0.062 0.000 1.057 291 K HN 0.342 nan 8.250 nan 0.000 0.447 292 S N 0.640 116.266 115.700 -0.123 0.000 2.563 292 S HA 0.139 4.595 4.470 -0.023 0.000 0.284 292 S C 0.050 174.625 174.600 -0.041 0.000 1.331 292 S CA -0.511 57.636 58.200 -0.089 0.000 1.047 292 S CB 0.490 63.669 63.200 -0.034 0.000 0.859 292 S HN 0.278 nan 8.310 nan 0.000 0.514 293 V N 2.943 122.842 119.914 -0.025 0.000 2.789 293 V HA 0.518 4.624 4.120 -0.023 0.000 0.311 293 V C -0.244 175.850 176.094 -0.001 0.000 1.073 293 V CA -0.827 61.465 62.300 -0.014 0.000 0.921 293 V CB 2.139 33.950 31.823 -0.020 0.000 1.009 293 V HN 0.795 nan 8.190 nan 0.000 0.426 294 K N 2.759 123.161 120.400 0.003 0.000 2.345 294 K HA 0.880 5.186 4.320 -0.023 0.000 0.255 294 K C -0.879 175.725 176.600 0.008 0.000 0.934 294 K CA -0.323 55.967 56.287 0.005 0.000 0.801 294 K CB 1.914 34.420 32.500 0.009 0.000 1.137 294 K HN 0.935 nan 8.250 nan 0.000 0.424 295 A N 3.710 126.539 122.820 0.014 0.000 2.556 295 A HA 0.800 5.107 4.320 -0.023 0.000 0.294 295 A C -1.440 176.184 177.584 0.066 0.000 1.091 295 A CA -0.989 51.073 52.037 0.041 0.000 0.704 295 A CB 1.407 20.437 19.000 0.051 0.000 1.300 295 A HN 0.947 nan 8.150 nan 0.000 0.406 296 R N -0.371 120.198 120.500 0.114 0.000 2.734 296 R HA 0.798 5.124 4.340 -0.023 0.000 0.271 296 R C -1.631 174.845 176.300 0.293 0.000 1.021 296 R CA -0.673 55.517 56.100 0.150 0.000 0.893 296 R CB 1.133 31.486 30.300 0.088 0.000 1.244 296 R HN 1.209 nan 8.270 nan 0.000 0.464 297 F N -0.981 119.047 119.950 0.131 0.000 2.613 297 F HA 0.896 5.410 4.527 -0.021 0.000 0.314 297 F C -1.238 174.608 175.800 0.076 0.000 1.075 297 F CA -1.205 56.879 58.000 0.140 0.000 0.945 297 F CB 1.790 40.886 39.000 0.162 0.000 1.310 297 F HN 0.794 nan 8.300 nan 0.000 0.467 298 A N 2.578 125.415 122.820 0.029 0.000 2.310 298 A HA 0.771 5.077 4.320 -0.023 0.000 0.299 298 A C -1.589 175.796 177.584 -0.331 0.000 1.147 298 A CA -0.598 51.247 52.037 -0.320 0.000 0.818 298 A CB 1.139 19.974 19.000 -0.276 0.000 1.096 298 A HN 0.880 nan 8.150 nan 0.000 0.495 299 L N 1.339 122.284 121.223 -0.464 0.000 2.431 299 L HA 0.432 4.758 4.340 -0.023 0.000 0.266 299 L C -0.328 176.379 176.870 -0.272 0.000 0.978 299 L CA -0.304 54.341 54.840 -0.324 0.000 0.822 299 L CB 1.999 43.809 42.059 -0.415 0.000 1.310 299 L HN 0.759 nan 8.230 nan 0.000 0.409 300 K N 2.795 123.119 120.400 -0.127 0.000 2.401 300 K HA 0.063 4.369 4.320 -0.023 0.000 0.278 300 K C 0.823 177.326 176.600 -0.162 0.000 1.018 300 K CA -0.169 56.047 56.287 -0.117 0.000 0.981 300 K CB 0.753 33.233 32.500 -0.033 0.000 0.933 300 K HN 0.579 nan 8.250 nan 0.000 0.477 301 E N 3.929 124.027 120.200 -0.170 0.000 2.130 301 E HA -0.259 4.078 4.350 -0.023 0.000 0.196 301 E C 1.603 178.130 176.600 -0.121 0.000 0.998 301 E CA 1.665 57.982 56.400 -0.139 0.000 0.806 301 E CB 0.143 29.820 29.700 -0.039 0.000 0.738 301 E HN 0.610 nan 8.360 nan 0.000 0.459 302 R N -0.804 119.581 120.500 -0.192 0.000 2.285 302 R HA -0.088 4.238 4.340 -0.023 0.000 0.213 302 R C 1.363 177.447 176.300 -0.360 0.000 1.068 302 R CA 1.221 57.164 56.100 -0.261 0.000 1.004 302 R CB -0.418 29.675 30.300 -0.345 0.000 0.873 302 R HN 0.216 nan 8.270 nan 0.000 0.467 303 H N -0.065 118.871 119.070 -0.223 0.000 2.551 303 H HA 0.178 4.719 4.556 -0.024 0.000 0.271 303 H C 1.827 177.078 175.328 -0.128 0.000 0.984 303 H CA 0.158 56.018 56.048 -0.312 0.000 1.164 303 H CB 0.750 30.222 29.762 -0.482 0.000 1.437 303 H HN 0.017 nan 8.280 nan 0.000 0.550 304 V N 1.320 121.195 119.914 -0.066 0.000 2.270 304 V HA -0.230 3.876 4.120 -0.023 0.000 0.245 304 V C 2.074 178.191 176.094 0.038 0.000 1.043 304 V CA 1.467 63.681 62.300 -0.142 0.000 1.014 304 V CB -0.166 31.258 31.823 -0.666 0.000 0.645 304 V HN 0.411 nan 8.190 nan 0.000 0.447 305 N N 0.492 119.252 118.700 0.100 0.000 2.069 305 N HA -0.185 4.541 4.740 -0.023 0.000 0.191 305 N C 1.568 177.163 175.510 0.143 0.000 1.031 305 N CA 1.818 54.969 53.050 0.169 0.000 0.852 305 N CB -0.556 38.038 38.487 0.178 0.000 1.018 305 N HN 0.469 nan 8.380 nan 0.000 0.423 306 D N 0.160 120.642 120.400 0.137 0.000 2.097 306 D HA -0.130 4.497 4.640 -0.023 0.000 0.195 306 D C 1.775 178.213 176.300 0.229 0.000 0.989 306 D CA 0.503 54.602 54.000 0.164 0.000 0.827 306 D CB -0.508 40.387 40.800 0.158 0.000 0.966 306 D HN 0.209 nan 8.370 nan 0.000 0.456 307 F N 1.439 121.496 119.950 0.178 0.000 2.126 307 F HA -0.142 4.374 4.527 -0.020 0.000 0.299 307 F C 2.106 177.967 175.800 0.102 0.000 1.096 307 F CA 1.149 59.258 58.000 0.182 0.000 1.255 307 F CB -0.351 38.766 39.000 0.195 0.000 0.997 307 F HN -0.109 nan 8.300 nan 0.000 0.479 308 L N -0.021 121.189 121.223 -0.021 0.000 2.093 308 L HA -0.195 4.131 4.340 -0.023 0.000 0.208 308 L C 2.314 179.112 176.870 -0.119 0.000 1.085 308 L CA 1.483 56.249 54.840 -0.124 0.000 0.755 308 L CB -0.606 41.495 42.059 0.069 0.000 0.904 308 L HN 0.078 nan 8.230 nan 0.000 0.435 309 K N -0.469 119.912 120.400 -0.033 0.000 2.296 309 K HA 0.053 4.360 4.320 -0.023 0.000 0.200 309 K C 1.306 177.878 176.600 -0.048 0.000 1.048 309 K CA 0.702 56.982 56.287 -0.012 0.000 0.966 309 K CB 0.167 32.690 32.500 0.038 0.000 0.754 309 K HN 0.413 nan 8.250 nan 0.000 0.466 310 G N 1.108 109.853 108.800 -0.091 0.000 2.176 310 G HA2 -0.274 3.673 3.960 -0.023 0.000 0.232 310 G HA3 -0.274 3.673 3.960 -0.023 0.000 0.232 310 G C 0.730 175.632 174.900 0.003 0.000 0.986 310 G CA 0.364 45.414 45.100 -0.084 0.000 0.643 310 G HN 0.224 nan 8.290 nan 0.000 0.522 311 K N -1.207 119.227 120.400 0.057 0.000 2.116 311 K HA 0.086 4.392 4.320 -0.023 0.000 0.203 311 K C 0.618 177.335 176.600 0.194 0.000 1.052 311 K CA 0.624 56.974 56.287 0.105 0.000 0.952 311 K CB 0.156 32.719 32.500 0.106 0.000 0.729 311 K HN 0.319 nan 8.250 nan 0.000 0.446 312 Y N 2.680 123.023 120.300 0.072 0.000 2.404 312 Y HA 0.057 4.592 4.550 -0.024 0.000 0.344 312 Y C 0.091 176.069 175.900 0.130 0.000 0.970 312 Y CA -1.105 57.055 58.100 0.100 0.000 1.180 312 Y CB 0.280 38.831 38.460 0.151 0.000 1.138 312 Y HN -0.003 nan 8.280 nan 0.000 0.510 313 T N 0.853 115.312 114.554 -0.157 0.000 2.902 313 T HA 0.273 4.609 4.350 -0.023 0.000 0.280 313 T C 1.164 175.762 174.700 -0.169 0.000 0.992 313 T CA -0.621 61.417 62.100 -0.104 0.000 1.015 313 T CB 1.250 70.076 68.868 -0.070 0.000 1.044 313 T HN 0.363 nan 8.240 nan 0.000 0.520 314 V N 1.390 121.299 119.914 -0.009 0.000 2.392 314 V HA -0.151 3.955 4.120 -0.023 0.000 0.249 314 V C 2.384 178.489 176.094 0.019 0.000 1.059 314 V CA 2.105 64.434 62.300 0.049 0.000 1.051 314 V CB -0.823 31.059 31.823 0.098 0.000 0.658 314 V HN 0.868 nan 8.190 nan 0.000 0.455 315 D N -0.397 119.979 120.400 -0.039 0.000 2.144 315 D HA -0.169 4.457 4.640 -0.023 0.000 0.199 315 D C 2.347 178.576 176.300 -0.119 0.000 0.984 315 D CA 1.163 55.139 54.000 -0.041 0.000 0.834 315 D CB -0.228 40.547 40.800 -0.040 0.000 0.955 315 D HN 0.550 nan 8.370 nan 0.000 0.465 316 Q N 0.261 119.897 119.800 -0.274 0.000 2.079 316 Q HA -0.072 4.254 4.340 -0.023 0.000 0.200 316 Q C 2.444 178.093 176.000 -0.585 0.000 0.974 316 Q CA 0.768 56.309 55.803 -0.437 0.000 0.840 316 Q CB -0.003 28.313 28.738 -0.703 0.000 0.898 316 Q HN 0.158 nan 8.270 nan 0.000 0.430 317 V N 0.313 119.772 119.914 -0.759 0.000 2.255 317 V HA -0.239 3.867 4.120 -0.023 0.000 0.247 317 V C 1.494 177.223 176.094 -0.608 0.000 1.051 317 V CA 1.817 63.684 62.300 -0.723 0.000 1.018 317 V CB -0.443 30.863 31.823 -0.861 0.000 0.641 317 V HN 0.279 nan 8.190 nan 0.000 0.445 318 F N -0.278 119.560 119.950 -0.186 0.000 2.641 318 F HA 0.489 5.000 4.527 -0.026 0.000 0.302 318 F C 1.917 177.667 175.800 -0.083 0.000 1.098 318 F CA 0.303 58.232 58.000 -0.118 0.000 1.318 318 F CB -0.669 38.253 39.000 -0.130 0.000 1.035 318 F HN 0.011 nan 8.300 nan 0.000 0.551 319 A N 0.733 123.564 122.820 0.019 0.000 1.892 319 A HA -0.227 4.079 4.320 -0.023 0.000 0.218 319 A C 2.367 179.969 177.584 0.029 0.000 1.188 319 A CA 1.761 53.808 52.037 0.016 0.000 0.631 319 A CB -0.394 18.599 19.000 -0.012 0.000 0.822 319 A HN 0.314 nan 8.150 nan 0.000 0.447 320 K N -1.307 119.105 120.400 0.021 0.000 2.025 320 K HA -0.077 4.230 4.320 -0.023 0.000 0.207 320 K C 2.205 178.832 176.600 0.045 0.000 1.049 320 K CA 1.479 57.784 56.287 0.029 0.000 0.933 320 K CB -0.292 32.221 32.500 0.022 0.000 0.714 320 K HN 0.593 nan 8.250 nan 0.000 0.438 321 M N 0.982 120.624 119.600 0.070 0.000 2.144 321 M HA -0.255 4.211 4.480 -0.023 0.000 0.260 321 M C 2.040 178.382 176.300 0.070 0.000 1.067 321 M CA 1.667 57.023 55.300 0.094 0.000 1.095 321 M CB 0.026 32.736 32.600 0.184 0.000 1.365 321 M HN 0.048 nan 8.290 nan 0.000 0.406 322 R N -0.130 120.410 120.500 0.067 0.000 2.062 322 R HA -0.140 4.187 4.340 -0.023 0.000 0.229 322 R C 2.353 178.667 176.300 0.024 0.000 1.128 322 R CA 1.689 57.810 56.100 0.035 0.000 0.960 322 R CB -0.389 29.928 30.300 0.028 0.000 0.855 322 R HN 0.414 nan 8.270 nan 0.000 0.432 323 K N 1.504 121.920 120.400 0.026 0.000 2.001 323 K HA -0.184 4.122 4.320 -0.023 0.000 0.214 323 K C 0.669 177.281 176.600 0.019 0.000 1.050 323 K CA 1.299 57.597 56.287 0.019 0.000 0.934 323 K CB -0.112 32.400 32.500 0.020 0.000 0.718 323 K HN 0.082 nan 8.250 nan 0.000 0.443 324 E N -1.196 119.018 120.200 0.024 0.000 2.418 324 E HA -0.023 4.314 4.350 -0.023 0.000 0.261 324 E C 0.246 176.858 176.600 0.020 0.000 1.070 324 E CA 0.211 56.624 56.400 0.022 0.000 0.931 324 E CB 0.857 30.574 29.700 0.028 0.000 0.954 324 E HN 0.476 nan 8.360 nan 0.000 0.439 325 G N 2.588 111.398 108.800 0.016 0.000 3.393 325 G HA2 -0.018 3.928 3.960 -0.023 0.000 0.255 325 G HA3 -0.018 3.928 3.960 -0.023 0.000 0.255 325 G C 0.779 175.687 174.900 0.013 0.000 1.097 325 G CA -0.191 44.916 45.100 0.012 0.000 0.780 325 G HN 0.316 nan 8.290 nan 0.000 0.540 326 K N 1.126 121.537 120.400 0.019 0.000 1.969 326 K HA 0.024 4.330 4.320 -0.023 0.000 0.220 326 K C 1.270 177.880 176.600 0.018 0.000 1.040 326 K CA 0.544 56.843 56.287 0.020 0.000 0.981 326 K CB -0.310 32.206 32.500 0.026 0.000 0.746 326 K HN 0.207 nan 8.250 nan 0.000 0.444 327 K N 1.988 122.402 120.400 0.023 0.000 2.491 327 K HA -0.020 4.286 4.320 -0.023 0.000 0.279 327 K C -2.357 174.245 176.600 0.003 0.000 1.026 327 K CA -1.057 55.241 56.287 0.018 0.000 1.070 327 K CB 0.166 32.684 32.500 0.029 0.000 0.887 327 K HN -0.068 nan 8.250 nan 0.000 0.481 328 P HA -0.105 nan 4.420 nan 0.000 0.265 328 P C 0.255 177.540 177.300 -0.025 0.000 1.187 328 P CA -0.102 62.991 63.100 -0.012 0.000 0.766 328 P CB 0.493 32.186 31.700 -0.011 0.000 0.820 329 M N 4.190 123.772 119.600 -0.029 0.000 2.108 329 M HA -0.202 4.264 4.480 -0.023 0.000 0.261 329 M C 1.582 177.847 176.300 -0.059 0.000 1.066 329 M CA 1.885 57.159 55.300 -0.043 0.000 1.107 329 M CB -1.172 31.407 32.600 -0.036 0.000 1.356 329 M HN 0.380 nan 8.290 nan 0.000 0.406 330 N N -0.293 118.377 118.700 -0.049 0.000 2.223 330 N HA -0.210 4.516 4.740 -0.023 0.000 0.185 330 N C 1.385 176.855 175.510 -0.067 0.000 1.016 330 N CA 1.931 54.948 53.050 -0.055 0.000 0.863 330 N CB -0.752 37.712 38.487 -0.040 0.000 0.983 330 N HN 0.619 nan 8.380 nan 0.000 0.429 331 E N 0.511 120.676 120.200 -0.058 0.000 2.107 331 E HA 0.066 4.402 4.350 -0.023 0.000 0.191 331 E C 2.149 178.684 176.600 -0.108 0.000 0.982 331 E CA 0.533 56.896 56.400 -0.060 0.000 0.809 331 E CB 0.020 29.703 29.700 -0.029 0.000 0.756 331 E HN 0.369 nan 8.360 nan 0.000 0.459 332 I N 1.378 121.874 120.570 -0.124 0.000 2.179 332 I HA -0.282 3.874 4.170 -0.023 0.000 0.242 332 I C 2.180 178.099 176.117 -0.331 0.000 1.088 332 I CA 1.344 62.510 61.300 -0.223 0.000 1.357 332 I CB -0.291 37.613 38.000 -0.159 0.000 1.051 332 I HN 0.123 nan 8.210 nan 0.000 0.409 333 E N 0.777 120.846 120.200 -0.218 0.000 2.085 333 E HA -0.216 4.120 4.350 -0.023 0.000 0.194 333 E C 1.895 178.371 176.600 -0.208 0.000 0.994 333 E CA 1.168 57.445 56.400 -0.206 0.000 0.801 333 E CB -0.102 29.520 29.700 -0.129 0.000 0.743 333 E HN 0.464 nan 8.360 nan 0.000 0.453 334 N N 0.586 119.187 118.700 -0.166 0.000 2.188 334 N HA -0.112 4.614 4.740 -0.023 0.000 0.184 334 N C 1.898 177.308 175.510 -0.167 0.000 1.018 334 N CA 0.799 53.771 53.050 -0.130 0.000 0.858 334 N CB -0.166 38.273 38.487 -0.079 0.000 0.989 334 N HN 0.166 nan 8.380 nan 0.000 0.426 335 L N 1.155 122.227 121.223 -0.252 0.000 2.056 335 L HA -0.112 4.214 4.340 -0.023 0.000 0.207 335 L C 2.149 178.680 176.870 -0.566 0.000 1.078 335 L CA 1.127 55.774 54.840 -0.322 0.000 0.749 335 L CB -0.336 41.517 42.059 -0.345 0.000 0.901 335 L HN 0.169 nan 8.230 nan 0.000 0.433 336 E N 0.162 119.891 120.200 -0.785 0.000 2.051 336 E HA -0.226 4.110 4.350 -0.023 0.000 0.192 336 E C 2.314 178.754 176.600 -0.267 0.000 0.991 336 E CA 1.200 57.221 56.400 -0.632 0.000 0.799 336 E CB -0.183 29.203 29.700 -0.522 0.000 0.748 336 E HN 0.486 nan 8.360 nan 0.000 0.449 337 A N 1.195 123.893 122.820 -0.204 0.000 1.908 337 A HA -0.195 4.111 4.320 -0.023 0.000 0.218 337 A C 2.172 179.723 177.584 -0.055 0.000 1.181 337 A CA 1.211 53.185 52.037 -0.105 0.000 0.627 337 A CB -0.599 18.349 19.000 -0.088 0.000 0.818 337 A HN 0.246 nan 8.150 nan 0.000 0.445 338 L N -0.175 121.012 121.223 -0.062 0.000 1.989 338 L HA -0.100 4.226 4.340 -0.023 0.000 0.211 338 L C 2.661 179.574 176.870 0.072 0.000 1.071 338 L CA 2.451 57.306 54.840 0.025 0.000 0.749 338 L CB -0.870 41.224 42.059 0.058 0.000 0.890 338 L HN 0.333 nan 8.230 nan 0.000 0.431 339 A N -1.509 121.266 122.820 -0.075 0.000 1.933 339 A HA -0.165 4.141 4.320 -0.023 0.000 0.218 339 A C 2.355 180.077 177.584 0.230 0.000 1.175 339 A CA 1.893 53.905 52.037 -0.042 0.000 0.628 339 A CB -0.932 17.756 19.000 -0.521 0.000 0.814 339 A HN 0.556 nan 8.150 nan 0.000 0.444 340 S N -0.171 115.594 115.700 0.109 0.000 2.382 340 S HA -0.161 4.295 4.470 -0.023 0.000 0.228 340 S C 1.790 176.471 174.600 0.135 0.000 1.027 340 S CA 1.559 59.823 58.200 0.106 0.000 0.991 340 S CB -0.266 62.950 63.200 0.027 0.000 0.823 340 S HN 0.728 nan 8.310 nan 0.000 0.469 341 E N 0.719 120.998 120.200 0.132 0.000 2.107 341 E HA -0.010 4.326 4.350 -0.023 0.000 0.191 341 E C 1.936 178.690 176.600 0.256 0.000 0.982 341 E CA 0.773 57.275 56.400 0.171 0.000 0.809 341 E CB -0.196 29.581 29.700 0.129 0.000 0.756 341 E HN 0.461 nan 8.360 nan 0.000 0.459 342 I N 1.048 121.796 120.570 0.297 0.000 2.202 342 I HA -0.299 3.857 4.170 -0.023 0.000 0.242 342 I C 2.774 178.999 176.117 0.181 0.000 1.091 342 I CA 1.191 62.703 61.300 0.353 0.000 1.368 342 I CB -0.195 38.102 38.000 0.496 0.000 1.058 342 I HN 0.143 nan 8.210 nan 0.000 0.410 343 Q N 0.195 120.083 119.800 0.148 0.000 2.050 343 Q HA -0.282 4.044 4.340 -0.023 0.000 0.202 343 Q C 2.332 178.303 176.000 -0.050 0.000 0.980 343 Q CA 1.931 57.641 55.803 -0.156 0.000 0.840 343 Q CB -0.265 28.276 28.738 -0.329 0.000 0.898 343 Q HN 0.485 nan 8.270 nan 0.000 0.424 344 Y N 0.432 120.703 120.300 -0.048 0.000 2.053 344 Y HA -0.308 4.228 4.550 -0.024 0.000 0.277 344 Y C 2.059 177.942 175.900 -0.029 0.000 1.159 344 Y CA 1.967 60.050 58.100 -0.030 0.000 1.125 344 Y CB -0.577 37.885 38.460 0.003 0.000 0.969 344 Y HN -0.039 nan 8.280 nan 0.000 0.492 345 V N 0.385 120.317 119.914 0.029 0.000 2.332 345 V HA -0.388 3.718 4.120 -0.023 0.000 0.248 345 V C 2.507 178.499 176.094 -0.169 0.000 1.055 345 V CA 2.100 64.351 62.300 -0.083 0.000 1.038 345 V CB -0.700 31.125 31.823 0.003 0.000 0.651 345 V HN 0.475 nan 8.190 nan 0.000 0.450 346 M N -0.869 118.631 119.600 -0.167 0.000 2.082 346 M HA -0.203 4.264 4.480 -0.023 0.000 0.258 346 M C 2.171 178.409 176.300 -0.103 0.000 1.069 346 M CA 2.078 57.297 55.300 -0.134 0.000 1.102 346 M CB -1.007 31.507 32.600 -0.144 0.000 1.336 346 M HN 0.309 nan 8.290 nan 0.000 0.404 347 L N -0.781 120.349 121.223 -0.154 0.000 2.049 347 L HA -0.173 4.154 4.340 -0.023 0.000 0.203 347 L C 2.540 179.302 176.870 -0.181 0.000 1.074 347 L CA 0.968 55.721 54.840 -0.146 0.000 0.749 347 L CB -0.718 41.251 42.059 -0.151 0.000 0.907 347 L HN 0.154 nan 8.230 nan 0.000 0.439 348 K N 0.969 121.172 120.400 -0.328 0.000 2.074 348 K HA -0.192 4.114 4.320 -0.023 0.000 0.209 348 K C 1.734 178.241 176.600 -0.155 0.000 1.048 348 K CA 1.721 57.811 56.287 -0.328 0.000 0.926 348 K CB -0.020 32.123 32.500 -0.595 0.000 0.713 348 K HN 0.107 nan 8.250 nan 0.000 0.444 349 K N 0.238 120.571 120.400 -0.112 0.000 2.387 349 K HA 0.102 4.408 4.320 -0.023 0.000 0.198 349 K C -0.571 176.033 176.600 0.007 0.000 1.022 349 K CA 0.040 56.309 56.287 -0.030 0.000 1.128 349 K CB 0.402 32.903 32.500 0.001 0.000 0.853 349 K HN 0.086 nan 8.250 nan 0.000 0.523 350 K N 1.484 121.881 120.400 -0.005 0.000 3.148 350 K HA -0.172 4.135 4.320 -0.023 0.000 0.267 350 K C -0.568 176.088 176.600 0.094 0.000 0.996 350 K CA 0.272 56.581 56.287 0.037 0.000 0.737 350 K CB -1.757 30.765 32.500 0.037 0.000 1.308 350 K HN 0.221 nan 8.250 nan 0.000 0.470 351 L N 1.019 122.311 121.223 0.114 0.000 2.417 351 L HA 0.360 4.686 4.340 -0.023 0.000 0.268 351 L C 0.912 177.955 176.870 0.288 0.000 1.158 351 L CA -0.139 54.830 54.840 0.216 0.000 0.819 351 L CB 0.599 42.800 42.059 0.236 0.000 1.112 351 L HN 0.354 nan 8.230 nan 0.000 0.458 352 R N 2.005 122.627 120.500 0.204 0.000 2.817 352 R HA 0.674 5.000 4.340 -0.023 0.000 0.268 352 R C -2.997 172.954 176.300 -0.580 0.000 1.027 352 R CA -2.132 53.944 56.100 -0.039 0.000 0.928 352 R CB 0.809 31.101 30.300 -0.013 0.000 1.228 352 R HN 0.154 nan 8.270 nan 0.000 0.469 353 P HA 0.030 nan 4.420 nan 0.000 0.268 353 P C -0.395 176.643 177.300 -0.435 0.000 1.204 353 P CA -0.278 62.269 63.100 -0.922 0.000 0.768 353 P CB 1.090 32.452 31.700 -0.563 0.000 0.842 354 V N 2.781 122.551 119.914 -0.240 0.000 3.102 354 V HA 0.162 4.268 4.120 -0.023 0.000 0.225 354 V C 0.351 176.428 176.094 -0.028 0.000 1.301 354 V CA 0.373 62.604 62.300 -0.116 0.000 1.308 354 V CB 0.926 32.816 31.823 0.113 0.000 1.129 354 V HN 0.343 nan 8.190 nan 0.000 0.502 355 V N 1.405 121.388 119.914 0.115 0.000 2.733 355 V HA 0.571 4.677 4.120 -0.023 0.000 0.306 355 V C -0.912 175.327 176.094 0.242 0.000 1.084 355 V CA -0.643 61.749 62.300 0.154 0.000 0.905 355 V CB 2.019 33.954 31.823 0.186 0.000 1.010 355 V HN 0.461 nan 8.190 nan 0.000 0.424 356 R N 4.009 124.601 120.500 0.153 0.000 2.368 356 R HA 0.735 5.061 4.340 -0.023 0.000 0.302 356 R C -0.436 175.993 176.300 0.214 0.000 1.002 356 R CA 0.034 56.231 56.100 0.162 0.000 0.929 356 R CB 1.644 31.971 30.300 0.046 0.000 1.073 356 R HN 0.874 nan 8.270 nan 0.000 0.464 357 S N 4.569 120.434 115.700 0.274 0.000 2.449 357 S HA 0.440 4.896 4.470 -0.023 0.000 0.310 357 S C -0.804 173.955 174.600 0.264 0.000 1.096 357 S CA -0.790 57.594 58.200 0.307 0.000 1.095 357 S CB 1.012 64.454 63.200 0.402 0.000 1.007 357 S HN 0.534 nan 8.310 nan 0.000 0.474 358 F N 4.693 124.748 119.950 0.175 0.000 2.508 358 F HA 0.807 5.325 4.527 -0.014 0.000 0.325 358 F C -1.157 174.804 175.800 0.267 0.000 1.090 358 F CA -0.905 57.158 58.000 0.106 0.000 0.945 358 F CB 1.292 40.415 39.000 0.204 0.000 1.156 358 F HN 0.819 nan 8.300 nan 0.000 0.463 359 Y N 1.939 121.602 120.300 -1.062 0.000 2.656 359 Y HA 0.485 5.017 4.550 -0.030 0.000 0.334 359 Y C -1.770 173.590 175.900 -0.899 0.000 1.179 359 Y CA -1.594 56.014 58.100 -0.819 0.000 1.050 359 Y CB 0.777 39.060 38.460 -0.294 0.000 1.308 359 Y HN 0.461 nan 8.280 nan 0.000 0.456 360 N N 2.139 120.615 118.700 -0.374 0.000 2.425 360 N HA 0.327 5.053 4.740 -0.023 0.000 0.268 360 N C -1.315 174.185 175.510 -0.016 0.000 0.991 360 N CA -0.631 52.282 53.050 -0.229 0.000 0.931 360 N CB 1.905 40.309 38.487 -0.138 0.000 1.130 360 N HN 0.717 nan 8.380 nan 0.000 0.493 361 R N 1.165 121.659 120.500 -0.010 0.000 2.393 361 R HA 0.404 4.730 4.340 -0.023 0.000 0.310 361 R C -0.915 175.403 176.300 0.031 0.000 0.968 361 R CA -0.315 55.840 56.100 0.091 0.000 0.867 361 R CB 0.715 31.101 30.300 0.144 0.000 1.124 361 R HN 0.303 nan 8.270 nan 0.000 0.450 362 T N 2.994 117.565 114.554 0.027 0.000 2.779 362 T HA 0.588 4.924 4.350 -0.023 0.000 0.280 362 T C -0.820 173.789 174.700 -0.152 0.000 0.987 362 T CA -0.540 61.503 62.100 -0.095 0.000 0.966 362 T CB 1.602 70.419 68.868 -0.085 0.000 0.933 362 T HN 0.693 nan 8.240 nan 0.000 0.442 363 A N 3.188 125.839 122.820 -0.281 0.000 2.337 363 A HA 0.888 5.194 4.320 -0.023 0.000 0.329 363 A C -1.137 176.213 177.584 -0.390 0.000 1.146 363 A CA -0.729 51.211 52.037 -0.163 0.000 0.800 363 A CB 0.660 19.637 19.000 -0.039 0.000 1.220 363 A HN 0.765 nan 8.150 nan 0.000 0.472 364 F N 0.663 120.656 119.950 0.072 0.000 2.507 364 F HA 0.672 5.199 4.527 -0.001 0.000 0.328 364 F C 0.140 175.990 175.800 0.083 0.000 1.136 364 F CA -0.207 57.837 58.000 0.074 0.000 0.930 364 F CB 2.193 41.246 39.000 0.088 0.000 1.166 364 F HN 0.681 nan 8.300 nan 0.000 0.436 365 Q N 2.711 122.641 119.800 0.217 0.000 2.438 365 Q HA 0.415 4.742 4.340 -0.023 0.000 0.272 365 Q C -2.199 173.876 176.000 0.124 0.000 0.994 365 Q CA -0.996 54.906 55.803 0.166 0.000 0.887 365 Q CB 2.719 31.528 28.738 0.119 0.000 1.432 365 Q HN 0.672 nan 8.270 nan 0.000 0.392 366 L N 5.184 126.477 121.223 0.118 0.000 2.260 366 L HA 0.477 4.803 4.340 -0.023 0.000 0.289 366 L C -2.352 174.558 176.870 0.067 0.000 1.057 366 L CA -1.573 53.319 54.840 0.086 0.000 0.811 366 L CB 0.809 42.921 42.059 0.088 0.000 1.184 366 L HN 0.495 nan 8.230 nan 0.000 0.429 367 P HA 0.108 nan 4.420 nan 0.000 0.261 367 P C 0.770 178.092 177.300 0.037 0.000 1.173 367 P CA 1.071 64.194 63.100 0.039 0.000 0.760 367 P CB 0.465 32.182 31.700 0.028 0.000 0.783 368 G N 2.021 110.841 108.800 0.034 0.000 2.189 368 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.267 368 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.267 368 G C 0.103 175.025 174.900 0.037 0.000 0.975 368 G CA 0.299 45.418 45.100 0.031 0.000 0.644 368 G HN 0.660 nan 8.290 nan 0.000 0.537 369 D N 0.298 120.726 120.400 0.047 0.000 2.460 369 D HA 0.674 5.301 4.640 -0.023 0.000 0.232 369 D C 0.909 177.246 176.300 0.062 0.000 1.079 369 D CA 0.167 54.201 54.000 0.056 0.000 0.864 369 D CB 0.622 41.464 40.800 0.069 0.000 1.048 369 D HN 0.378 nan 8.370 nan 0.000 0.523 370 A N 4.395 127.244 122.820 0.050 0.000 2.337 370 A HA 0.100 4.406 4.320 -0.023 0.000 0.227 370 A C 1.915 179.526 177.584 0.046 0.000 1.259 370 A CA -0.055 52.009 52.037 0.046 0.000 0.870 370 A CB -0.075 18.945 19.000 0.033 0.000 0.927 370 A HN 0.520 nan 8.150 nan 0.000 0.497 371 R N -0.831 119.702 120.500 0.054 0.000 2.075 371 R HA 0.029 4.355 4.340 -0.023 0.000 0.232 371 R C -0.341 175.980 176.300 0.036 0.000 1.126 371 R CA 1.207 57.332 56.100 0.042 0.000 0.963 371 R CB 0.018 30.350 30.300 0.054 0.000 0.858 371 R HN 0.321 nan 8.270 nan 0.000 0.435 372 V N 0.703 120.663 119.914 0.076 0.000 2.623 372 V HA 0.356 4.463 4.120 -0.023 0.000 0.304 372 V C -0.770 175.396 176.094 0.120 0.000 1.054 372 V CA -0.964 61.382 62.300 0.077 0.000 0.882 372 V CB 2.009 33.900 31.823 0.113 0.000 1.002 372 V HN 0.149 nan 8.190 nan 0.000 0.424 373 R N 4.458 125.019 120.500 0.101 0.000 2.621 373 R HA 0.799 5.125 4.340 -0.023 0.000 0.292 373 R C -1.859 174.529 176.300 0.145 0.000 0.969 373 R CA -0.611 55.570 56.100 0.134 0.000 0.887 373 R CB 1.804 32.166 30.300 0.102 0.000 1.180 373 R HN 0.741 nan 8.270 nan 0.000 0.450 374 I N 3.078 123.778 120.570 0.217 0.000 2.498 374 I HA 0.281 4.437 4.170 -0.023 0.000 0.290 374 I C -0.502 175.802 176.117 0.311 0.000 1.032 374 I CA -0.770 60.667 61.300 0.230 0.000 1.073 374 I CB 2.340 40.460 38.000 0.199 0.000 1.251 374 I HN 0.727 nan 8.210 nan 0.000 0.426 375 S N 6.564 122.403 115.700 0.231 0.000 2.503 375 S HA 0.765 5.221 4.470 -0.023 0.000 0.301 375 S C -1.040 173.688 174.600 0.213 0.000 1.087 375 S CA -0.740 57.593 58.200 0.222 0.000 1.042 375 S CB 2.292 65.583 63.200 0.152 0.000 1.043 375 S HN 0.473 nan 8.310 nan 0.000 0.489 376 L N 2.329 123.691 121.223 0.231 0.000 2.343 376 L HA 0.618 4.944 4.340 -0.023 0.000 0.278 376 L C -1.752 175.196 176.870 0.129 0.000 0.996 376 L CA -0.209 54.741 54.840 0.183 0.000 0.831 376 L CB 1.452 43.659 42.059 0.246 0.000 1.232 376 L HN 0.702 nan 8.230 nan 0.000 0.413 377 D N 3.539 123.984 120.400 0.075 0.000 2.280 377 D HA 0.551 5.177 4.640 -0.023 0.000 0.236 377 D C -0.086 176.234 176.300 0.034 0.000 1.082 377 D CA 0.028 54.062 54.000 0.057 0.000 0.834 377 D CB 1.758 42.458 40.800 -0.166 0.000 1.100 377 D HN 0.651 nan 8.370 nan 0.000 0.486 378 T N -1.711 112.861 114.554 0.031 0.000 2.926 378 T HA 0.463 4.799 4.350 -0.023 0.000 0.289 378 T C 0.146 174.788 174.700 -0.097 0.000 1.054 378 T CA -0.797 61.288 62.100 -0.025 0.000 1.015 378 T CB 1.677 70.516 68.868 -0.049 0.000 1.167 378 T HN 0.176 nan 8.240 nan 0.000 0.526 379 E N -0.859 119.234 120.200 -0.177 0.000 2.440 379 E HA -0.148 4.188 4.350 -0.023 0.000 0.246 379 E C -0.431 176.217 176.600 0.078 0.000 1.165 379 E CA 0.172 56.375 56.400 -0.330 0.000 0.726 379 E CB -1.962 27.065 29.700 -1.121 0.000 1.271 379 E HN 0.598 nan 8.360 nan 0.000 0.397 380 L N 0.591 121.916 121.223 0.170 0.000 2.513 380 L HA 0.245 4.572 4.340 -0.023 0.000 0.272 380 L C -0.043 177.063 176.870 0.393 0.000 1.187 380 L CA 1.095 56.086 54.840 0.252 0.000 0.895 380 L CB 0.553 42.702 42.059 0.150 0.000 1.147 380 L HN 0.161 nan 8.230 nan 0.000 0.483 381 T N 5.643 120.477 114.554 0.467 0.000 2.933 381 T HA 0.638 4.974 4.350 -0.023 0.000 0.305 381 T C -0.617 174.288 174.700 0.342 0.000 1.092 381 T CA -0.579 61.807 62.100 0.476 0.000 1.008 381 T CB 1.530 70.820 68.868 0.705 0.000 1.102 381 T HN 0.481 nan 8.240 nan 0.000 0.469 382 M N 2.311 122.058 119.600 0.246 0.000 2.393 382 M HA 0.727 5.193 4.480 -0.023 0.000 0.316 382 M C -1.083 175.270 176.300 0.088 0.000 1.087 382 M CA -0.679 54.723 55.300 0.170 0.000 0.937 382 M CB 2.351 35.048 32.600 0.162 0.000 1.668 382 M HN 0.322 nan 8.290 nan 0.000 0.438 383 V N 2.397 122.330 119.914 0.032 0.000 2.686 383 V HA 0.509 4.615 4.120 -0.023 0.000 0.306 383 V C -0.317 175.750 176.094 -0.044 0.000 1.065 383 V CA -1.043 61.230 62.300 -0.045 0.000 0.894 383 V CB 2.185 33.912 31.823 -0.160 0.000 1.004 383 V HN 0.765 nan 8.190 nan 0.000 0.424 384 R N 2.952 123.415 120.500 -0.062 0.000 2.570 384 R HA 0.191 4.518 4.340 -0.023 0.000 0.277 384 R C 0.226 176.451 176.300 -0.124 0.000 1.039 384 R CA 0.037 56.083 56.100 -0.088 0.000 1.065 384 R CB 0.738 30.979 30.300 -0.099 0.000 0.964 384 R HN 0.673 nan 8.270 nan 0.000 0.428 385 E N 1.608 121.715 120.200 -0.155 0.000 2.601 385 E HA -0.009 4.328 4.350 -0.023 0.000 0.219 385 E C -0.184 176.241 176.600 -0.292 0.000 0.964 385 E CA 0.095 56.378 56.400 -0.195 0.000 1.050 385 E CB 0.471 30.072 29.700 -0.165 0.000 1.068 385 E HN 0.657 nan 8.360 nan 0.000 0.496 386 D N 1.128 121.303 120.400 -0.376 0.000 2.423 386 D HA 0.025 4.651 4.640 -0.023 0.000 0.255 386 D C 0.548 176.533 176.300 -0.526 0.000 1.174 386 D CA -0.347 53.258 54.000 -0.659 0.000 1.008 386 D CB 0.760 40.887 40.800 -1.121 0.000 1.101 386 D HN -0.150 nan 8.370 nan 0.000 0.516 387 N N -0.707 117.640 118.700 -0.587 0.000 2.291 387 N HA 0.013 4.740 4.740 -0.023 0.000 0.244 387 N C 0.186 175.643 175.510 -0.089 0.000 1.216 387 N CA -0.482 52.406 53.050 -0.270 0.000 0.879 387 N CB -0.423 37.963 38.487 -0.168 0.000 1.167 387 N HN 0.201 nan 8.380 nan 0.000 0.515 388 F N 0.603 120.523 119.950 -0.050 0.000 2.546 388 F HA 0.108 4.621 4.527 -0.023 0.000 0.298 388 F C 1.656 177.433 175.800 -0.037 0.000 1.120 388 F CA 0.005 57.982 58.000 -0.038 0.000 1.456 388 F CB -0.384 38.594 39.000 -0.037 0.000 1.088 388 F HN 0.106 nan 8.300 nan 0.000 0.572 389 D N -0.805 119.645 120.400 0.084 0.000 2.347 389 D HA 0.119 4.745 4.640 -0.023 0.000 0.213 389 D C 2.245 178.555 176.300 0.017 0.000 0.985 389 D CA 1.174 55.195 54.000 0.034 0.000 0.879 389 D CB 0.102 40.893 40.800 -0.015 0.000 0.919 389 D HN 0.321 nan 8.370 nan 0.000 0.526 390 G N -0.188 108.621 108.800 0.014 0.000 2.336 390 G HA2 -0.300 3.646 3.960 -0.023 0.000 0.233 390 G HA3 -0.300 3.646 3.960 -0.023 0.000 0.233 390 G C 0.450 175.329 174.900 -0.035 0.000 1.053 390 G CA 0.257 45.355 45.100 -0.003 0.000 0.625 390 G HN 0.270 nan 8.290 nan 0.000 0.511 391 V N 2.473 122.356 119.914 -0.051 0.000 2.450 391 V HA 0.354 4.461 4.120 -0.023 0.000 0.281 391 V C 0.530 176.541 176.094 -0.138 0.000 1.019 391 V CA 0.587 62.838 62.300 -0.081 0.000 1.062 391 V CB 1.336 33.111 31.823 -0.079 0.000 0.979 391 V HN 0.458 nan 8.190 nan 0.000 0.477 392 D N 4.862 125.158 120.400 -0.173 0.000 2.483 392 D HA 0.168 4.794 4.640 -0.023 0.000 0.220 392 D C 1.185 177.186 176.300 -0.499 0.000 1.173 392 D CA -0.152 53.673 54.000 -0.292 0.000 0.964 392 D CB 0.435 41.076 40.800 -0.266 0.000 1.046 392 D HN 0.433 nan 8.370 nan 0.000 0.517 393 R N 0.914 121.195 120.500 -0.365 0.000 2.200 393 R HA 0.011 4.337 4.340 -0.023 0.000 0.208 393 R C 1.744 177.856 176.300 -0.314 0.000 1.033 393 R CA 1.382 57.296 56.100 -0.310 0.000 1.000 393 R CB 0.247 30.419 30.300 -0.212 0.000 0.906 393 R HN 0.461 nan 8.270 nan 0.000 0.462 394 T N -3.946 110.409 114.554 -0.332 0.000 2.990 394 T HA 0.030 4.367 4.350 -0.023 0.000 0.250 394 T C 0.207 174.863 174.700 -0.074 0.000 1.041 394 T CA -0.272 61.719 62.100 -0.182 0.000 1.010 394 T CB 0.185 68.959 68.868 -0.157 0.000 1.003 394 T HN 0.238 nan 8.240 nan 0.000 0.499 395 H N 1.957 120.988 119.070 -0.066 0.000 2.756 395 H HA -0.182 4.360 4.556 -0.023 0.000 0.315 395 H C 1.339 176.650 175.328 -0.028 0.000 1.210 395 H CA 1.226 57.247 56.048 -0.045 0.000 1.150 395 H CB -2.353 27.379 29.762 -0.049 0.000 1.463 395 H HN 0.926 nan 8.280 nan 0.000 0.427 396 K N -1.962 118.459 120.400 0.035 0.000 3.553 396 K HA -0.292 4.014 4.320 -0.023 0.000 0.303 396 K C 0.289 176.933 176.600 0.074 0.000 1.327 396 K CA 1.821 58.138 56.287 0.051 0.000 0.983 396 K CB -2.095 30.441 32.500 0.060 0.000 1.275 396 K HN 0.702 nan 8.250 nan 0.000 0.453 397 N N -0.046 118.686 118.700 0.053 0.000 2.482 397 N HA 0.615 5.341 4.740 -0.023 0.000 0.279 397 N C 1.123 176.690 175.510 0.095 0.000 1.182 397 N CA -0.332 52.756 53.050 0.063 0.000 0.969 397 N CB 0.448 38.912 38.487 -0.038 0.000 1.201 397 N HN 0.488 nan 8.380 nan 0.000 0.523 398 W N 2.027 123.372 121.300 0.075 0.000 2.699 398 W HA 0.104 4.748 4.660 -0.026 0.000 0.249 398 W C -0.599 175.982 176.519 0.104 0.000 1.280 398 W CA -0.186 57.254 57.345 0.158 0.000 1.345 398 W CB -0.488 29.116 29.460 0.240 0.000 1.128 398 W HN 0.463 nan 8.180 nan 0.000 0.642 399 R N 0.054 120.247 120.500 -0.511 0.000 2.680 399 R HA 0.511 4.838 4.340 -0.023 0.000 0.269 399 R C -0.501 175.580 176.300 -0.365 0.000 1.026 399 R CA -1.090 54.702 56.100 -0.514 0.000 0.889 399 R CB 1.010 30.729 30.300 -0.970 0.000 1.241 399 R HN -0.197 nan 8.270 nan 0.000 0.463 400 R N 0.307 120.667 120.500 -0.233 0.000 2.756 400 R HA 0.065 4.391 4.340 -0.023 0.000 0.264 400 R C 0.391 176.588 176.300 -0.172 0.000 1.026 400 R CA 0.904 56.906 56.100 -0.163 0.000 1.121 400 R CB 0.354 30.576 30.300 -0.130 0.000 0.999 400 R HN 0.907 nan 8.270 nan 0.000 0.449 401 T N -3.520 110.968 114.554 -0.109 0.000 3.040 401 T HA 0.012 4.349 4.350 -0.023 0.000 0.266 401 T C 0.492 175.155 174.700 -0.062 0.000 1.005 401 T CA -0.247 61.788 62.100 -0.108 0.000 0.906 401 T CB 0.146 68.950 68.868 -0.108 0.000 1.082 401 T HN 0.656 nan 8.240 nan 0.000 0.531 402 D N 2.177 122.551 120.400 -0.043 0.000 2.339 402 D HA 0.172 4.798 4.640 -0.023 0.000 0.217 402 D C 0.821 177.118 176.300 -0.006 0.000 1.050 402 D CA -0.375 53.612 54.000 -0.023 0.000 0.856 402 D CB -0.120 40.672 40.800 -0.014 0.000 0.922 402 D HN 0.750 nan 8.370 nan 0.000 0.518 403 I N -4.734 115.832 120.570 -0.008 0.000 3.074 403 I HA 0.811 4.968 4.170 -0.023 0.000 0.310 403 I C 0.056 176.225 176.117 0.086 0.000 1.153 403 I CA -1.299 60.035 61.300 0.057 0.000 0.993 403 I CB 2.271 40.263 38.000 -0.014 0.000 1.237 403 I HN -0.167 nan 8.210 nan 0.000 0.443 404 G N 1.565 110.478 108.800 0.188 0.000 3.267 404 G HA2 0.406 4.352 3.960 -0.023 0.000 0.200 404 G HA3 0.406 4.352 3.960 -0.023 0.000 0.200 404 G C 0.323 175.437 174.900 0.357 0.000 1.603 404 G CA 0.363 45.595 45.100 0.220 0.000 0.753 404 G HN 0.940 nan 8.290 nan 0.000 0.755 405 V N -0.118 119.965 119.914 0.282 0.000 3.121 405 V HA 0.251 4.357 4.120 -0.023 0.000 0.344 405 V C -0.015 176.001 176.094 -0.131 0.000 1.390 405 V CA 0.327 62.742 62.300 0.192 0.000 1.177 405 V CB 0.119 32.141 31.823 0.333 0.000 1.163 405 V HN 0.435 nan 8.190 nan 0.000 0.484 406 D N -0.259 120.067 120.400 -0.123 0.000 2.848 406 D HA -0.065 4.561 4.640 -0.023 0.000 0.232 406 D C 0.202 175.941 176.300 -0.936 0.000 1.107 406 D CA -0.625 53.175 54.000 -0.333 0.000 1.020 406 D CB -0.573 40.151 40.800 -0.126 0.000 1.148 406 D HN 0.719 nan 8.370 nan 0.000 0.453 407 W N 2.291 122.699 121.300 -1.486 0.000 2.293 407 W HA 0.113 4.764 4.660 -0.016 0.000 0.342 407 W C -1.532 174.609 176.519 -0.630 0.000 1.274 407 W CA -1.298 55.184 57.345 -1.439 0.000 1.290 407 W CB 0.714 29.720 29.460 -0.756 0.000 1.176 407 W HN 0.112 nan 8.180 nan 0.000 0.570 408 P HA 0.114 nan 4.420 nan 0.000 0.256 408 P C -0.771 176.124 177.300 -0.675 0.000 1.384 408 P CA -0.106 62.003 63.100 -1.652 0.000 0.879 408 P CB -0.406 30.382 31.700 -1.520 0.000 1.403 409 F N -0.626 119.115 119.950 -0.349 0.000 3.039 409 F HA -0.246 4.266 4.527 -0.026 0.000 0.287 409 F C 1.261 176.954 175.800 -0.179 0.000 0.956 409 F CA 0.310 58.184 58.000 -0.209 0.000 0.971 409 F CB -2.588 36.314 39.000 -0.162 0.000 0.943 409 F HN 0.050 nan 8.300 nan 0.000 0.766 410 K N 0.597 120.944 120.400 -0.089 0.000 2.360 410 K HA -0.196 4.110 4.320 -0.023 0.000 0.201 410 K C 2.118 178.697 176.600 -0.035 0.000 1.046 410 K CA 1.323 57.562 56.287 -0.081 0.000 0.945 410 K CB -0.135 32.294 32.500 -0.117 0.000 0.750 410 K HN 0.702 nan 8.250 nan 0.000 0.464 411 Q N 1.173 120.967 119.800 -0.010 0.000 2.291 411 Q HA -0.072 4.255 4.340 -0.023 0.000 0.205 411 Q C 0.792 176.790 176.000 -0.004 0.000 0.970 411 Q CA 0.649 56.448 55.803 -0.006 0.000 0.876 411 Q CB -0.486 28.254 28.738 0.003 0.000 0.935 411 Q HN 0.317 nan 8.270 nan 0.000 0.455 412 L N 2.800 124.027 121.223 0.006 0.000 2.456 412 L HA 0.071 4.397 4.340 -0.023 0.000 0.272 412 L C 0.708 177.569 176.870 -0.016 0.000 1.189 412 L CA -0.229 54.606 54.840 -0.009 0.000 0.846 412 L CB 0.239 42.293 42.059 -0.010 0.000 1.111 412 L HN 0.130 nan 8.230 nan 0.000 0.475 413 D N 1.925 122.312 120.400 -0.021 0.000 2.455 413 D HA -0.095 4.531 4.640 -0.023 0.000 0.241 413 D C 0.559 176.848 176.300 -0.018 0.000 1.138 413 D CA -0.189 53.799 54.000 -0.020 0.000 0.877 413 D CB 1.140 41.926 40.800 -0.023 0.000 1.187 413 D HN 0.495 nan 8.370 nan 0.000 0.451 414 D N 3.162 123.553 120.400 -0.014 0.000 2.158 414 D HA -0.173 4.453 4.640 -0.023 0.000 0.197 414 D C 1.562 177.857 176.300 -0.007 0.000 0.995 414 D CA 1.230 55.225 54.000 -0.009 0.000 0.846 414 D CB 0.188 40.983 40.800 -0.009 0.000 0.941 414 D HN 0.511 nan 8.370 nan 0.000 0.456 415 K N 0.089 120.481 120.400 -0.013 0.000 2.365 415 K HA -0.076 4.230 4.320 -0.023 0.000 0.199 415 K C 0.870 177.458 176.600 -0.020 0.000 1.045 415 K CA 0.655 56.934 56.287 -0.015 0.000 0.962 415 K CB 0.196 32.685 32.500 -0.017 0.000 0.759 415 K HN 0.015 nan 8.250 nan 0.000 0.469 416 D N 0.222 120.606 120.400 -0.025 0.000 2.340 416 D HA 0.132 4.759 4.640 -0.023 0.000 0.220 416 D C -0.274 176.008 176.300 -0.029 0.000 1.039 416 D CA 0.389 54.366 54.000 -0.038 0.000 0.866 416 D CB 0.371 41.140 40.800 -0.053 0.000 0.913 416 D HN 0.131 nan 8.370 nan 0.000 0.523 417 I N -0.249 120.318 120.570 -0.004 0.000 2.656 417 I HA 0.290 4.446 4.170 -0.023 0.000 0.292 417 I C -1.665 174.488 176.117 0.061 0.000 1.144 417 I CA -0.933 60.381 61.300 0.024 0.000 1.038 417 I CB 1.800 39.816 38.000 0.027 0.000 1.244 417 I HN -0.195 nan 8.210 nan 0.000 0.420 418 C N 7.826 127.190 119.300 0.106 0.000 2.271 418 C HA 0.549 4.995 4.460 -0.023 0.000 0.323 418 C C -0.010 175.112 174.990 0.221 0.000 1.245 418 C CA -0.540 58.570 59.018 0.154 0.000 1.548 418 C CB 0.034 27.886 27.740 0.187 0.000 2.214 418 C HN 0.788 nan 8.230 nan 0.000 0.477 419 R N 4.728 125.347 120.500 0.198 0.000 2.296 419 R HA 0.238 4.564 4.340 -0.023 0.000 0.327 419 R C -0.640 175.786 176.300 0.211 0.000 1.137 419 R CA -0.297 55.955 56.100 0.253 0.000 1.020 419 R CB 0.539 30.957 30.300 0.197 0.000 1.110 419 R HN 0.702 nan 8.270 nan 0.000 0.499 420 F N 5.789 125.774 119.950 0.058 0.000 2.495 420 F HA 0.161 4.674 4.527 -0.023 0.000 0.365 420 F C -1.102 174.590 175.800 -0.181 0.000 1.090 420 F CA -2.094 55.831 58.000 -0.126 0.000 1.235 420 F CB 0.945 39.832 39.000 -0.187 0.000 1.119 420 F HN 0.411 nan 8.300 nan 0.000 0.562 421 P HA -0.107 nan 4.420 nan 0.000 0.222 421 P C -0.665 176.351 177.300 -0.473 0.000 1.153 421 P CA 1.200 63.915 63.100 -0.642 0.000 0.798 421 P CB 0.155 31.353 31.700 -0.837 0.000 0.796 422 Y N 0.428 120.228 120.300 -0.833 0.000 2.419 422 Y HA 0.581 5.116 4.550 -0.025 0.000 0.328 422 Y C 0.994 176.780 175.900 -0.190 0.000 1.162 422 Y CA -2.588 55.202 58.100 -0.516 0.000 1.174 422 Y CB 0.082 38.118 38.460 -0.708 0.000 1.228 422 Y HN -0.092 nan 8.280 nan 0.000 0.473 423 A N 1.343 124.209 122.820 0.077 0.000 2.351 423 A HA 0.603 4.909 4.320 -0.023 0.000 0.257 423 A C -0.768 176.869 177.584 0.089 0.000 1.087 423 A CA -0.496 51.583 52.037 0.070 0.000 0.798 423 A CB 0.186 19.220 19.000 0.056 0.000 1.033 423 A HN 0.526 nan 8.150 nan 0.000 0.488 424 V N 2.569 122.517 119.914 0.057 0.000 2.384 424 V HA 0.356 4.463 4.120 -0.023 0.000 0.287 424 V C -0.458 175.688 176.094 0.086 0.000 1.020 424 V CA -0.387 61.955 62.300 0.070 0.000 0.850 424 V CB 1.096 32.911 31.823 -0.014 0.000 0.987 424 V HN 0.766 nan 8.190 nan 0.000 0.436 425 L N 4.768 126.076 121.223 0.143 0.000 2.295 425 L HA 0.598 4.925 4.340 -0.023 0.000 0.285 425 L C -0.121 176.878 176.870 0.215 0.000 1.035 425 L CA 0.272 55.206 54.840 0.157 0.000 0.806 425 L CB 1.422 43.553 42.059 0.120 0.000 1.214 425 L HN 0.802 nan 8.230 nan 0.000 0.426 426 E N 3.973 124.275 120.200 0.169 0.000 2.191 426 E HA 0.495 4.832 4.350 -0.023 0.000 0.263 426 E C -1.783 174.911 176.600 0.158 0.000 0.881 426 E CA -0.734 55.762 56.400 0.160 0.000 0.757 426 E CB 1.648 31.409 29.700 0.102 0.000 1.147 426 E HN 0.481 nan 8.360 nan 0.000 0.414 427 V N 5.533 125.558 119.914 0.186 0.000 2.328 427 V HA 0.313 4.420 4.120 -0.023 0.000 0.278 427 V C -0.312 175.828 176.094 0.077 0.000 1.021 427 V CA -0.649 61.723 62.300 0.119 0.000 0.838 427 V CB 1.282 33.176 31.823 0.118 0.000 0.999 427 V HN 0.612 nan 8.190 nan 0.000 0.447 428 K N 5.907 126.341 120.400 0.057 0.000 2.293 428 K HA 0.654 4.960 4.320 -0.023 0.000 0.267 428 K C -1.123 175.489 176.600 0.020 0.000 1.010 428 K CA -0.445 55.865 56.287 0.040 0.000 0.875 428 K CB 1.745 34.274 32.500 0.048 0.000 1.106 428 K HN 0.522 nan 8.250 nan 0.000 0.450 429 L N 2.657 123.882 121.223 0.003 0.000 2.317 429 L HA 0.396 4.722 4.340 -0.023 0.000 0.281 429 L C -0.320 176.549 176.870 -0.002 0.000 1.024 429 L CA -0.743 54.090 54.840 -0.012 0.000 0.810 429 L CB 1.771 43.808 42.059 -0.037 0.000 1.240 429 L HN 0.536 nan 8.230 nan 0.000 0.427 430 Q N 1.917 121.718 119.800 0.002 0.000 2.363 430 Q HA 0.385 4.711 4.340 -0.023 0.000 0.265 430 Q C -1.446 174.555 176.000 0.002 0.000 1.032 430 Q CA -0.382 55.424 55.803 0.005 0.000 0.746 430 Q CB 1.678 30.424 28.738 0.014 0.000 1.237 430 Q HN 0.617 nan 8.270 nan 0.000 0.475 431 T N 2.237 116.788 114.554 -0.004 0.000 2.792 431 T HA 0.490 4.826 4.350 -0.023 0.000 0.280 431 T C -0.050 174.649 174.700 -0.002 0.000 0.990 431 T CA -0.464 61.632 62.100 -0.006 0.000 0.960 431 T CB 1.468 70.326 68.868 -0.016 0.000 0.939 431 T HN 0.668 nan 8.240 nan 0.000 0.439 432 Q N 2.786 122.586 119.800 0.001 0.000 2.421 432 Q HA 0.504 4.831 4.340 -0.023 0.000 0.255 432 Q C 0.074 176.074 176.000 -0.000 0.000 1.013 432 Q CA -0.174 55.631 55.803 0.002 0.000 0.895 432 Q CB -0.119 28.623 28.738 0.006 0.000 1.271 432 Q HN 0.771 nan 8.270 nan 0.000 0.460 433 L N 1.382 122.605 121.223 -0.000 0.000 2.416 433 L HA 0.490 4.817 4.340 -0.023 0.000 0.272 433 L C 1.030 177.900 176.870 0.000 0.000 1.161 433 L CA -0.131 54.708 54.840 -0.001 0.000 0.845 433 L CB 1.128 43.186 42.059 -0.001 0.000 1.119 433 L HN 0.880 nan 8.230 nan 0.000 0.464 434 G N 3.287 112.087 108.800 -0.001 0.000 3.565 434 G HA2 0.424 4.370 3.960 -0.023 0.000 0.346 434 G HA3 0.424 4.370 3.960 -0.023 0.000 0.346 434 G C -0.591 174.307 174.900 -0.004 0.000 1.363 434 G CA -0.243 44.855 45.100 -0.003 0.000 1.134 434 G HN 0.594 nan 8.290 nan 0.000 0.471 435 Q N 0.431 120.228 119.800 -0.005 0.000 2.333 435 Q HA 0.496 4.822 4.340 -0.023 0.000 0.266 435 Q C -0.355 175.637 176.000 -0.013 0.000 1.053 435 Q CA -0.680 55.120 55.803 -0.005 0.000 0.890 435 Q CB 2.057 30.794 28.738 -0.001 0.000 1.337 435 Q HN 0.513 nan 8.270 nan 0.000 0.474 436 E N 0.873 121.063 120.200 -0.016 0.000 2.222 436 E HA 0.370 4.707 4.350 -0.023 0.000 0.272 436 E C -2.366 174.208 176.600 -0.043 0.000 0.982 436 E CA -2.046 54.337 56.400 -0.030 0.000 0.842 436 E CB 1.116 30.798 29.700 -0.030 0.000 1.144 436 E HN 0.387 nan 8.360 nan 0.000 0.397 437 P HA 0.027 nan 4.420 nan 0.000 0.266 437 P C -2.508 174.709 177.300 -0.139 0.000 1.193 437 P CA -0.811 62.221 63.100 -0.113 0.000 0.770 437 P CB -0.342 31.271 31.700 -0.144 0.000 0.836 438 P HA -0.085 nan 4.420 nan 0.000 0.265 438 P C 0.802 177.942 177.300 -0.265 0.000 1.187 438 P CA 0.338 63.335 63.100 -0.172 0.000 0.766 438 P CB 0.433 32.001 31.700 -0.221 0.000 0.820 439 E N 4.788 124.929 120.200 -0.098 0.000 2.106 439 E HA -0.187 4.149 4.350 -0.023 0.000 0.192 439 E C 1.649 178.188 176.600 -0.101 0.000 0.984 439 E CA 1.129 57.481 56.400 -0.080 0.000 0.806 439 E CB -0.983 28.719 29.700 0.003 0.000 0.750 439 E HN 0.647 nan 8.360 nan 0.000 0.458 440 W N 0.990 122.206 121.300 -0.141 0.000 2.342 440 W HA -0.163 4.478 4.660 -0.031 0.000 0.297 440 W C 1.433 177.812 176.519 -0.234 0.000 1.213 440 W CA 1.089 58.295 57.345 -0.230 0.000 1.251 440 W CB -0.974 28.173 29.460 -0.523 0.000 1.136 440 W HN -0.004 nan 8.180 nan 0.000 0.526 441 V N 2.366 121.560 119.914 -1.199 0.000 2.358 441 V HA -0.249 3.857 4.120 -0.023 0.000 0.246 441 V C 2.937 178.733 176.094 -0.497 0.000 1.047 441 V CA 2.199 63.840 62.300 -1.098 0.000 1.035 441 V CB -0.840 30.298 31.823 -1.142 0.000 0.658 441 V HN 0.101 nan 8.190 nan 0.000 0.452 442 R N -0.206 120.086 120.500 -0.347 0.000 2.096 442 R HA -0.218 4.108 4.340 -0.023 0.000 0.235 442 R C 2.356 178.570 176.300 -0.143 0.000 1.127 442 R CA 1.823 57.807 56.100 -0.194 0.000 0.968 442 R CB -0.244 29.976 30.300 -0.133 0.000 0.861 442 R HN 0.664 nan 8.270 nan 0.000 0.440 443 E N 0.753 120.879 120.200 -0.124 0.000 2.047 443 E HA -0.188 4.148 4.350 -0.023 0.000 0.191 443 E C 1.958 178.511 176.600 -0.079 0.000 0.987 443 E CA 0.728 57.090 56.400 -0.063 0.000 0.799 443 E CB 0.010 29.706 29.700 -0.007 0.000 0.752 443 E HN 0.106 nan 8.360 nan 0.000 0.449 444 L N 0.980 122.137 121.223 -0.111 0.000 2.012 444 L HA -0.146 4.180 4.340 -0.023 0.000 0.210 444 L C 2.499 179.240 176.870 -0.215 0.000 1.073 444 L CA 1.982 56.744 54.840 -0.130 0.000 0.748 444 L CB -0.597 41.392 42.059 -0.115 0.000 0.891 444 L HN 0.285 nan 8.230 nan 0.000 0.431 445 V N -2.775 116.973 119.914 -0.275 0.000 3.141 445 V HA 0.117 4.223 4.120 -0.023 0.000 0.265 445 V C 1.942 177.952 176.094 -0.140 0.000 1.126 445 V CA 1.259 63.351 62.300 -0.347 0.000 1.141 445 V CB -1.437 30.184 31.823 -0.338 0.000 0.743 445 V HN 0.442 nan 8.190 nan 0.000 0.492 446 G N 0.794 109.539 108.800 -0.092 0.000 3.042 446 G HA2 0.220 4.166 3.960 -0.023 0.000 0.212 446 G HA3 0.220 4.166 3.960 -0.023 0.000 0.212 446 G C 0.657 175.543 174.900 -0.023 0.000 1.166 446 G CA 0.601 45.681 45.100 -0.034 0.000 0.767 446 G HN 0.791 nan 8.290 nan 0.000 0.546 447 S N -0.883 114.783 115.700 -0.057 0.000 2.687 447 S HA 0.274 4.730 4.470 -0.023 0.000 0.283 447 S C 1.265 175.841 174.600 -0.041 0.000 1.170 447 S CA 0.037 58.218 58.200 -0.032 0.000 1.008 447 S CB 0.998 64.152 63.200 -0.077 0.000 1.026 447 S HN 0.538 nan 8.310 nan 0.000 0.541 448 H N 0.500 119.547 119.070 -0.039 0.000 2.545 448 H HA 0.170 4.714 4.556 -0.021 0.000 0.282 448 H C 1.161 176.454 175.328 -0.059 0.000 1.020 448 H CA 1.187 57.206 56.048 -0.047 0.000 1.243 448 H CB -0.568 29.163 29.762 -0.051 0.000 1.377 448 H HN 0.493 nan 8.280 nan 0.000 0.581 449 L N 0.894 121.748 121.223 -0.615 0.000 2.376 449 L HA 0.065 4.391 4.340 -0.023 0.000 0.219 449 L C 0.505 177.260 176.870 -0.192 0.000 1.133 449 L CA 0.150 54.724 54.840 -0.443 0.000 0.816 449 L CB 0.091 41.913 42.059 -0.396 0.000 0.933 449 L HN 0.406 nan 8.230 nan 0.000 0.449 450 V N -3.777 116.051 119.914 -0.143 0.000 3.074 450 V HA 0.551 4.657 4.120 -0.023 0.000 0.314 450 V C -0.869 175.252 176.094 0.046 0.000 1.117 450 V CA -0.782 61.484 62.300 -0.057 0.000 1.014 450 V CB 2.355 34.055 31.823 -0.206 0.000 1.057 450 V HN 0.080 nan 8.190 nan 0.000 0.438 451 E N 2.466 122.749 120.200 0.139 0.000 2.316 451 E HA 0.528 4.864 4.350 -0.023 0.000 0.254 451 E C -2.939 173.720 176.600 0.098 0.000 0.902 451 E CA -2.213 54.261 56.400 0.123 0.000 0.801 451 E CB 2.476 32.255 29.700 0.132 0.000 1.270 451 E HN 0.661 nan 8.360 nan 0.000 0.414 452 P HA -0.001 nan 4.420 nan 0.000 0.267 452 P C -0.871 176.280 177.300 -0.247 0.000 1.205 452 P CA -0.091 62.950 63.100 -0.098 0.000 0.765 452 P CB 0.735 32.412 31.700 -0.038 0.000 0.828 453 V N 5.859 125.530 119.914 -0.406 0.000 2.465 453 V HA 0.218 4.325 4.120 -0.023 0.000 0.263 453 V C -2.330 173.669 176.094 -0.158 0.000 0.981 453 V CA -1.834 60.252 62.300 -0.357 0.000 0.838 453 V CB 1.169 32.408 31.823 -0.973 0.000 1.068 453 V HN 0.437 nan 8.190 nan 0.000 0.458 454 P HA 0.153 nan 4.420 nan 0.000 0.264 454 P C 0.477 177.879 177.300 0.170 0.000 1.193 454 P CA 0.307 63.412 63.100 0.009 0.000 0.763 454 P CB 0.351 32.049 31.700 -0.004 0.000 0.810 455 K N 0.481 120.924 120.400 0.073 0.000 3.274 455 K HA -0.228 4.078 4.320 -0.023 0.000 0.300 455 K C 0.202 176.837 176.600 0.059 0.000 1.230 455 K CA 0.548 56.901 56.287 0.110 0.000 0.884 455 K CB -2.614 30.002 32.500 0.194 0.000 1.242 455 K HN 0.508 nan 8.250 nan 0.000 0.467 456 F N 1.996 121.771 119.950 -0.292 0.000 2.642 456 F HA 0.046 4.557 4.527 -0.027 0.000 0.371 456 F C 0.688 176.231 175.800 -0.427 0.000 1.120 456 F CA 1.004 58.531 58.000 -0.789 0.000 1.331 456 F CB 0.545 39.078 39.000 -0.778 0.000 1.044 456 F HN 0.077 nan 8.300 nan 0.000 0.594 457 S N 5.499 120.347 115.700 -1.420 0.000 2.736 457 S HA 0.335 4.791 4.470 -0.023 0.000 0.285 457 S C 0.359 174.422 174.600 -0.895 0.000 1.163 457 S CA -0.853 56.900 58.200 -0.745 0.000 1.025 457 S CB 1.292 64.371 63.200 -0.201 0.000 1.030 457 S HN 0.808 nan 8.310 nan 0.000 0.486 458 K N 2.582 122.617 120.400 -0.608 0.000 2.097 458 K HA -0.067 4.240 4.320 -0.023 0.000 0.206 458 K C 1.484 177.968 176.600 -0.193 0.000 1.049 458 K CA 1.501 57.581 56.287 -0.346 0.000 0.933 458 K CB -0.295 32.147 32.500 -0.096 0.000 0.717 458 K HN 0.678 nan 8.250 nan 0.000 0.442 459 F N 2.171 121.817 119.950 -0.506 0.000 2.069 459 F HA -0.177 4.337 4.527 -0.023 0.000 0.298 459 F C 1.854 177.516 175.800 -0.231 0.000 1.113 459 F CA 1.301 58.885 58.000 -0.693 0.000 1.214 459 F CB -0.476 37.834 39.000 -1.149 0.000 0.978 459 F HN -0.131 nan 8.300 nan 0.000 0.474 460 I N -0.408 119.930 120.570 -0.386 0.000 2.226 460 I HA -0.325 3.831 4.170 -0.023 0.000 0.245 460 I C 2.501 178.606 176.117 -0.019 0.000 1.100 460 I CA 1.844 62.988 61.300 -0.260 0.000 1.374 460 I CB -0.756 37.151 38.000 -0.155 0.000 1.057 460 I HN 0.248 nan 8.210 nan 0.000 0.413 461 H N 0.774 119.838 119.070 -0.010 0.000 2.353 461 H HA -0.111 4.432 4.556 -0.022 0.000 0.300 461 H C 2.242 177.571 175.328 0.002 0.000 1.090 461 H CA 1.861 57.978 56.048 0.115 0.000 1.327 461 H CB -0.367 29.446 29.762 0.084 0.000 1.383 461 H HN 0.255 nan 8.280 nan 0.000 0.508 462 G N -0.325 108.491 108.800 0.025 0.000 2.418 462 G HA2 -0.235 3.711 3.960 -0.023 0.000 0.217 462 G HA3 -0.235 3.711 3.960 -0.023 0.000 0.217 462 G C 1.795 176.623 174.900 -0.120 0.000 1.158 462 G CA 1.174 46.274 45.100 0.000 0.000 0.771 462 G HN 0.368 nan 8.290 nan 0.000 0.545 463 V N 1.474 121.246 119.914 -0.236 0.000 2.270 463 V HA -0.064 4.042 4.120 -0.023 0.000 0.245 463 V C 3.319 179.149 176.094 -0.441 0.000 1.043 463 V CA 1.935 63.998 62.300 -0.395 0.000 1.014 463 V CB -0.859 30.526 31.823 -0.731 0.000 0.645 463 V HN 0.455 nan 8.190 nan 0.000 0.447 464 A N -0.944 121.637 122.820 -0.399 0.000 2.076 464 A HA -0.211 4.095 4.320 -0.023 0.000 0.220 464 A C 2.341 179.773 177.584 -0.252 0.000 1.160 464 A CA 2.464 54.314 52.037 -0.312 0.000 0.653 464 A CB -0.635 18.251 19.000 -0.191 0.000 0.801 464 A HN 0.519 nan 8.150 nan 0.000 0.455 465 T N -0.565 113.834 114.554 -0.258 0.000 2.925 465 T HA 0.141 4.478 4.350 -0.023 0.000 0.245 465 T C 1.733 176.366 174.700 -0.112 0.000 1.025 465 T CA 0.969 62.954 62.100 -0.191 0.000 1.149 465 T CB -0.198 68.542 68.868 -0.212 0.000 0.866 465 T HN 0.340 nan 8.240 nan 0.000 0.437 466 L N 0.548 121.709 121.223 -0.103 0.000 2.240 466 L HA 0.224 4.550 4.340 -0.023 0.000 0.211 466 L C 1.001 177.826 176.870 -0.075 0.000 1.106 466 L CA 0.901 55.700 54.840 -0.068 0.000 0.793 466 L CB -0.111 41.918 42.059 -0.050 0.000 0.927 466 L HN 0.177 nan 8.230 nan 0.000 0.446 467 L N 0.088 121.241 121.223 -0.117 0.000 3.141 467 L HA 0.158 4.484 4.340 -0.023 0.000 0.263 467 L C 1.361 178.157 176.870 -0.124 0.000 1.312 467 L CA -0.160 54.620 54.840 -0.100 0.000 1.012 467 L CB -0.218 41.778 42.059 -0.105 0.000 1.408 467 L HN 0.185 nan 8.230 nan 0.000 0.559 468 N N 0.794 119.431 118.700 -0.105 0.000 2.381 468 N HA -0.186 4.540 4.740 -0.023 0.000 0.182 468 N C 0.866 176.337 175.510 -0.065 0.000 1.025 468 N CA 1.237 54.229 53.050 -0.097 0.000 0.888 468 N CB 0.391 38.832 38.487 -0.078 0.000 0.965 468 N HN 0.373 nan 8.380 nan 0.000 0.438 469 D N 0.325 120.696 120.400 -0.048 0.000 2.277 469 D HA -0.065 4.562 4.640 -0.023 0.000 0.208 469 D C 1.619 177.901 176.300 -0.030 0.000 0.962 469 D CA 0.727 54.709 54.000 -0.030 0.000 0.865 469 D CB 0.107 40.895 40.800 -0.020 0.000 0.939 469 D HN 0.404 nan 8.370 nan 0.000 0.510 470 K N 0.530 120.903 120.400 -0.046 0.000 2.334 470 K HA 0.043 4.350 4.320 -0.023 0.000 0.195 470 K C 0.423 177.004 176.600 -0.031 0.000 1.045 470 K CA 0.050 56.311 56.287 -0.043 0.000 1.004 470 K CB 0.738 33.207 32.500 -0.052 0.000 0.837 470 K HN 0.022 nan 8.250 nan 0.000 0.510 471 V N 0.926 120.803 119.914 -0.061 0.000 2.612 471 V HA 0.383 4.489 4.120 -0.023 0.000 0.301 471 V C -0.848 175.283 176.094 0.061 0.000 1.046 471 V CA -0.620 61.680 62.300 0.000 0.000 0.946 471 V CB 1.576 33.284 31.823 -0.192 0.000 1.003 471 V HN 0.300 nan 8.190 nan 0.000 0.459 472 D N 0.792 121.288 120.400 0.161 0.000 2.650 472 D HA 0.356 4.982 4.640 -0.023 0.000 0.265 472 D C -0.100 176.280 176.300 0.134 0.000 1.339 472 D CA -0.163 53.898 54.000 0.101 0.000 0.816 472 D CB 0.385 41.220 40.800 0.058 0.000 1.091 472 D HN 0.490 nan 8.370 nan 0.000 0.483 473 S N -0.104 115.720 115.700 0.207 0.000 2.614 473 S HA 0.602 5.058 4.470 -0.023 0.000 0.275 473 S C -1.085 173.574 174.600 0.098 0.000 1.161 473 S CA -0.588 57.715 58.200 0.171 0.000 0.969 473 S CB 1.101 64.485 63.200 0.306 0.000 1.059 473 S HN 0.212 nan 8.310 nan 0.000 0.482 474 I N 3.779 124.340 120.570 -0.016 0.000 2.647 474 I HA 0.435 4.592 4.170 -0.023 0.000 0.295 474 I C -2.320 173.640 176.117 -0.263 0.000 1.078 474 I CA -2.415 58.817 61.300 -0.113 0.000 1.048 474 I CB 2.448 40.386 38.000 -0.103 0.000 1.239 474 I HN 0.386 nan 8.210 nan 0.000 0.421 475 P HA 0.064 nan 4.420 nan 0.000 0.269 475 P C 0.624 177.483 177.300 -0.734 0.000 1.215 475 P CA -0.184 62.374 63.100 -0.904 0.000 0.780 475 P CB 0.257 30.702 31.700 -2.092 0.000 0.898 476 F N 0.790 120.481 119.950 -0.432 0.000 2.120 476 F HA -0.174 4.339 4.527 -0.024 0.000 0.300 476 F C 1.710 177.482 175.800 -0.048 0.000 1.095 476 F CA 0.609 58.514 58.000 -0.159 0.000 1.249 476 F CB -1.840 37.143 39.000 -0.027 0.000 0.995 476 F HN 0.422 nan 8.300 nan 0.000 0.480 477 W N 1.524 122.458 121.300 -0.611 0.000 2.747 477 W HA 0.279 4.928 4.660 -0.018 0.000 0.244 477 W C -0.067 176.552 176.519 0.166 0.000 1.270 477 W CA -0.455 56.760 57.345 -0.215 0.000 1.333 477 W CB -1.079 28.176 29.460 -0.342 0.000 1.139 477 W HN 0.033 nan 8.180 nan 0.000 0.662 478 L N 0.555 121.740 121.223 -0.063 0.000 2.347 478 L HA 0.494 4.821 4.340 -0.023 0.000 0.268 478 L C -1.077 175.831 176.870 0.063 0.000 1.019 478 L CA -2.430 52.452 54.840 0.071 0.000 0.806 478 L CB 0.071 42.074 42.059 -0.093 0.000 1.339 478 L HN -0.380 nan 8.230 nan 0.000 0.463 479 P HA 0.000 nan 4.420 nan 0.000 0.216 479 P CA 0.000 63.132 63.100 0.053 0.000 0.800 479 P CB 0.000 31.723 31.700 0.038 0.000 0.726