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 1vra_1_B DATA FIRST_RESID 197 DATA SEQUENCE TXLSFVTTDA NIDHGHLQGA LSAITNETFN RITVDGDTST NDXVVVXASG DATA SEQUENCE LAENETLTPE HPDWANFYKA LQLACEDLAK QIARDGEGAT KLIEVEVTGA DATA SEQUENCE ANDQEAGXVA KQIVGSDLVK TAIYGADANW GRIICAIGYS GCEVNQETID DATA SEQUENCE IAIGPIVTLK QSEPTGFSEE EATAYLKEAD PVKISVNLHI GNGTGKAWGC DATA SEQUENCE DLTYDYVRIN AGY 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 197 T HA 0.000 nan 4.350 nan 0.000 0.228 197 T C 0.000 174.687 174.700 -0.022 0.000 1.109 197 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 197 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 200 S N 0.952 116.130 115.700 -0.871 0.000 2.546 200 S HA 0.811 5.281 4.470 0.000 0.000 0.272 200 S C -1.508 172.515 174.600 -0.961 0.000 1.140 200 S CA -0.497 57.283 58.200 -0.699 0.000 0.920 200 S CB 1.748 64.655 63.200 -0.489 0.000 1.083 200 S HN 0.344 nan 8.310 nan 0.000 0.476 201 F N 1.408 121.331 119.950 -0.045 0.000 2.499 201 F HA 0.597 5.124 4.527 0.000 0.000 0.333 201 F C -0.278 175.522 175.800 -0.001 0.000 1.138 201 F CA -0.845 57.141 58.000 -0.024 0.000 0.945 201 F CB 1.454 40.441 39.000 -0.022 0.000 1.181 201 F HN 0.204 nan 8.300 nan 0.000 0.435 202 V N 2.131 122.122 119.914 0.128 0.000 2.555 202 V HA 0.725 4.845 4.120 0.000 0.000 0.302 202 V C -0.253 175.897 176.094 0.093 0.000 1.038 202 V CA -0.709 61.642 62.300 0.086 0.000 0.887 202 V CB 2.248 34.100 31.823 0.048 0.000 0.991 202 V HN 0.826 nan 8.190 nan 0.000 0.434 203 T N 0.217 114.817 114.554 0.076 0.000 2.887 203 T HA 0.788 5.138 4.350 0.000 0.000 0.288 203 T C -0.527 174.215 174.700 0.070 0.000 1.021 203 T CA -0.683 61.460 62.100 0.073 0.000 1.000 203 T CB 1.992 70.896 68.868 0.059 0.000 1.034 203 T HN 0.745 nan 8.240 nan 0.000 0.467 204 T N 0.340 114.944 114.554 0.085 0.000 2.894 204 T HA 0.449 4.799 4.350 0.000 0.000 0.309 204 T C -0.613 174.129 174.700 0.070 0.000 1.208 204 T CA -0.543 61.615 62.100 0.097 0.000 1.016 204 T CB 1.592 70.574 68.868 0.191 0.000 1.192 204 T HN 0.755 nan 8.240 nan 0.000 0.491 205 D N 1.517 121.950 120.400 0.055 0.000 2.340 205 D HA 0.349 4.989 4.640 0.000 0.000 0.217 205 D C 0.921 177.224 176.300 0.005 0.000 1.081 205 D CA -0.206 53.811 54.000 0.029 0.000 0.842 205 D CB -0.245 40.568 40.800 0.023 0.000 0.934 205 D HN 0.664 nan 8.370 nan 0.000 0.511 206 A N 0.715 123.532 122.820 -0.005 0.000 2.540 206 A HA 0.120 4.441 4.320 0.000 0.000 0.239 206 A C 0.334 177.844 177.584 -0.122 0.000 1.061 206 A CA -0.262 51.702 52.037 -0.121 0.000 0.758 206 A CB -0.141 18.657 19.000 -0.337 0.000 0.991 206 A HN 0.211 nan 8.150 nan 0.000 0.502 207 N N 1.150 119.775 118.700 -0.124 0.000 2.411 207 N HA 0.491 5.231 4.740 0.000 0.000 0.259 207 N C -0.895 174.538 175.510 -0.127 0.000 1.103 207 N CA 0.132 53.131 53.050 -0.084 0.000 0.954 207 N CB 0.214 38.676 38.487 -0.042 0.000 1.085 207 N HN 0.620 nan 8.380 nan 0.000 0.485 208 I N 1.896 122.419 120.570 -0.077 0.000 2.753 208 I HA 0.212 4.382 4.170 0.000 0.000 0.291 208 I C -1.367 174.781 176.117 0.051 0.000 1.425 208 I CA -0.872 60.403 61.300 -0.041 0.000 1.039 208 I CB 1.492 39.409 38.000 -0.138 0.000 1.349 208 I HN 0.545 nan 8.210 nan 0.000 0.430 209 D N 4.335 124.793 120.400 0.097 0.000 2.383 209 D HA 0.102 4.742 4.640 0.000 0.000 0.248 209 D C 0.925 177.285 176.300 0.099 0.000 1.170 209 D CA 0.371 54.426 54.000 0.090 0.000 0.977 209 D CB 0.598 41.423 40.800 0.043 0.000 1.120 209 D HN 0.719 nan 8.370 nan 0.000 0.481 210 H N -1.308 117.813 119.070 0.084 0.000 2.389 210 H HA 0.061 4.617 4.556 0.000 0.000 0.299 210 H C 1.927 177.291 175.328 0.060 0.000 1.081 210 H CA 1.416 57.507 56.048 0.072 0.000 1.345 210 H CB -0.621 29.171 29.762 0.049 0.000 1.393 210 H HN 0.445 nan 8.280 nan 0.000 0.520 211 G N 0.093 108.664 108.800 -0.381 0.000 2.421 211 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 211 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 211 G C 1.134 175.922 174.900 -0.187 0.000 1.171 211 G CA 1.135 46.060 45.100 -0.291 0.000 0.775 211 G HN 0.571 nan 8.290 nan 0.000 0.543 212 H N -0.862 118.222 119.070 0.023 0.000 2.436 212 H HA 0.128 4.684 4.556 0.000 0.000 0.294 212 H C 2.249 177.751 175.328 0.290 0.000 1.048 212 H CA 0.705 56.832 56.048 0.132 0.000 1.353 212 H CB 0.030 29.844 29.762 0.087 0.000 1.414 212 H HN 0.273 nan 8.280 nan 0.000 0.536 213 L N 0.768 122.190 121.223 0.331 0.000 2.046 213 L HA -0.184 4.156 4.340 0.000 0.000 0.208 213 L C 2.317 179.336 176.870 0.248 0.000 1.077 213 L CA 1.652 56.681 54.840 0.315 0.000 0.747 213 L CB -0.449 41.755 42.059 0.242 0.000 0.896 213 L HN 0.173 nan 8.230 nan 0.000 0.432 214 Q N -0.452 119.461 119.800 0.189 0.000 2.084 214 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 214 Q C 2.111 178.203 176.000 0.154 0.000 0.978 214 Q CA 1.971 57.864 55.803 0.149 0.000 0.844 214 Q CB -0.881 27.933 28.738 0.126 0.000 0.898 214 Q HN 0.519 nan 8.270 nan 0.000 0.426 215 G N -0.088 108.814 108.800 0.170 0.000 2.418 215 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 215 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 215 G C 1.472 176.541 174.900 0.282 0.000 1.158 215 G CA 1.051 46.267 45.100 0.193 0.000 0.771 215 G HN 0.533 nan 8.290 nan 0.000 0.545 216 A N 0.469 123.516 122.820 0.379 0.000 1.877 216 A HA 0.056 4.376 4.320 0.000 0.000 0.216 216 A C 2.372 180.033 177.584 0.128 0.000 1.186 216 A CA 1.749 54.003 52.037 0.363 0.000 0.620 216 A CB -0.538 18.664 19.000 0.336 0.000 0.822 216 A HN 0.476 nan 8.150 nan 0.000 0.443 217 L N 0.072 121.362 121.223 0.111 0.000 2.017 217 L HA -0.112 4.229 4.340 0.000 0.000 0.208 217 L C 2.492 179.412 176.870 0.084 0.000 1.073 217 L CA 2.650 57.528 54.840 0.063 0.000 0.745 217 L CB -0.774 41.333 42.059 0.080 0.000 0.894 217 L HN 0.294 nan 8.230 nan 0.000 0.432 218 S N -0.074 115.691 115.700 0.107 0.000 2.359 218 S HA -0.189 4.281 4.470 0.000 0.000 0.224 218 S C 2.086 176.752 174.600 0.110 0.000 1.035 218 S CA 1.253 59.514 58.200 0.101 0.000 1.018 218 S CB -0.706 62.553 63.200 0.097 0.000 0.876 218 S HN 0.697 nan 8.310 nan 0.000 0.448 219 A N 1.221 124.127 122.820 0.145 0.000 1.898 219 A HA -0.010 4.310 4.320 0.000 0.000 0.216 219 A C 2.088 179.751 177.584 0.132 0.000 1.181 219 A CA 1.174 53.311 52.037 0.167 0.000 0.620 219 A CB -0.668 18.494 19.000 0.271 0.000 0.819 219 A HN 0.485 nan 8.150 nan 0.000 0.442 220 I N -0.549 120.064 120.570 0.072 0.000 2.315 220 I HA -0.196 3.974 4.170 0.000 0.000 0.248 220 I C 2.504 178.622 176.117 0.002 0.000 1.117 220 I CA 1.561 62.845 61.300 -0.027 0.000 1.404 220 I CB -0.524 37.356 38.000 -0.200 0.000 1.071 220 I HN 0.236 nan 8.210 nan 0.000 0.419 221 T N 0.827 115.424 114.554 0.071 0.000 2.720 221 T HA -0.160 4.191 4.350 0.000 0.000 0.268 221 T C 1.653 176.422 174.700 0.115 0.000 1.037 221 T CA 1.434 63.624 62.100 0.150 0.000 1.144 221 T CB -0.312 68.658 68.868 0.170 0.000 0.864 221 T HN 0.294 nan 8.240 nan 0.000 0.444 222 N N 1.537 120.293 118.700 0.093 0.000 2.381 222 N HA -0.076 4.664 4.740 0.000 0.000 0.182 222 N C 1.647 177.205 175.510 0.079 0.000 1.025 222 N CA 0.819 53.919 53.050 0.084 0.000 0.888 222 N CB -0.138 38.395 38.487 0.077 0.000 0.965 222 N HN 0.749 nan 8.380 nan 0.000 0.438 223 E N -0.845 119.398 120.200 0.072 0.000 2.498 223 E HA 0.064 4.415 4.350 0.000 0.000 0.203 223 E C 0.706 177.376 176.600 0.116 0.000 1.013 223 E CA 0.346 56.798 56.400 0.086 0.000 0.927 223 E CB 0.227 29.976 29.700 0.082 0.000 1.012 223 E HN 0.275 nan 8.360 nan 0.000 0.482 224 T N -1.998 112.570 114.554 0.023 0.000 3.364 224 T HA 0.130 4.480 4.350 0.000 0.000 0.179 224 T C 1.340 175.976 174.700 -0.107 0.000 0.939 224 T CA -0.217 61.796 62.100 -0.145 0.000 1.094 224 T CB -0.847 67.701 68.868 -0.532 0.000 1.532 224 T HN -0.001 nan 8.240 nan 0.000 0.346 225 F N 3.065 123.020 119.950 0.010 0.000 2.161 225 F HA 0.144 4.671 4.527 0.000 0.000 0.300 225 F C 2.160 177.985 175.800 0.042 0.000 1.089 225 F CA 0.925 58.926 58.000 0.003 0.000 1.282 225 F CB -1.007 37.971 39.000 -0.036 0.000 1.010 225 F HN 0.222 nan 8.300 nan 0.000 0.485 226 N N -0.056 118.775 118.700 0.218 0.000 2.521 226 N HA -0.040 4.701 4.740 0.000 0.000 0.188 226 N C 1.096 176.683 175.510 0.129 0.000 1.146 226 N CA 0.366 53.505 53.050 0.147 0.000 0.893 226 N CB -0.104 38.450 38.487 0.111 0.000 0.975 226 N HN 0.148 nan 8.380 nan 0.000 0.451 227 R N 0.385 120.986 120.500 0.168 0.000 2.509 227 R HA 0.277 4.618 4.340 0.000 0.000 0.300 227 R C 0.418 176.858 176.300 0.233 0.000 0.985 227 R CA -0.150 56.050 56.100 0.167 0.000 1.092 227 R CB 0.287 30.704 30.300 0.196 0.000 1.237 227 R HN 0.307 nan 8.270 nan 0.000 0.546 228 I N -2.820 117.883 120.570 0.221 0.000 2.648 228 I HA 0.634 4.804 4.170 0.000 0.000 0.304 228 I C -0.570 175.626 176.117 0.130 0.000 1.009 228 I CA -0.693 60.734 61.300 0.212 0.000 1.114 228 I CB 2.566 40.687 38.000 0.202 0.000 1.293 228 I HN -0.237 nan 8.210 nan 0.000 0.449 229 T N 3.014 117.632 114.554 0.107 0.000 3.193 229 T HA 0.434 4.784 4.350 0.000 0.000 0.332 229 T C 0.008 174.737 174.700 0.048 0.000 1.208 229 T CA -0.417 61.723 62.100 0.066 0.000 1.080 229 T CB 1.749 70.644 68.868 0.045 0.000 1.180 229 T HN 0.509 nan 8.240 nan 0.000 0.469 230 V N 3.200 123.137 119.914 0.038 0.000 2.502 230 V HA 0.191 4.311 4.120 0.000 0.000 0.234 230 V C 1.627 177.689 176.094 -0.054 0.000 1.072 230 V CA 1.442 63.749 62.300 0.012 0.000 1.094 230 V CB 0.058 31.915 31.823 0.057 0.000 0.761 230 V HN 0.974 nan 8.190 nan 0.000 0.489 231 D N -1.211 119.175 120.400 -0.024 0.000 2.500 231 D HA 0.269 4.909 4.640 0.000 0.000 0.217 231 D C 1.398 177.685 176.300 -0.021 0.000 1.159 231 D CA 0.758 54.710 54.000 -0.081 0.000 0.828 231 D CB 0.625 41.433 40.800 0.013 0.000 1.039 231 D HN 0.508 nan 8.370 nan 0.000 0.512 232 G N 0.282 109.086 108.800 0.006 0.000 2.179 232 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 232 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 232 G C -0.443 174.475 174.900 0.029 0.000 0.977 232 G CA 0.105 45.215 45.100 0.017 0.000 0.641 232 G HN 0.390 nan 8.290 nan 0.000 0.533 233 D N 1.908 122.332 120.400 0.041 0.000 2.380 233 D HA 0.369 5.009 4.640 0.000 0.000 0.230 233 D C 0.233 176.555 176.300 0.037 0.000 1.154 233 D CA 0.237 54.262 54.000 0.042 0.000 0.859 233 D CB 0.951 41.785 40.800 0.056 0.000 1.045 233 D HN 0.097 nan 8.370 nan 0.000 0.495 234 T N 1.607 116.179 114.554 0.029 0.000 2.769 234 T HA 0.089 4.439 4.350 0.000 0.000 0.293 234 T C 0.753 175.464 174.700 0.018 0.000 0.931 234 T CA -0.049 62.065 62.100 0.024 0.000 1.139 234 T CB 0.861 69.743 68.868 0.022 0.000 0.881 234 T HN 0.201 nan 8.240 nan 0.000 0.532 235 S N 2.368 118.075 115.700 0.012 0.000 2.614 235 S HA 0.160 4.630 4.470 0.000 0.000 0.265 235 S C 1.772 176.374 174.600 0.003 0.000 1.303 235 S CA -0.183 58.022 58.200 0.008 0.000 1.000 235 S CB 0.624 63.826 63.200 0.002 0.000 0.935 235 S HN 0.824 nan 8.310 nan 0.000 0.551 236 T N 0.471 115.027 114.554 0.003 0.000 3.118 236 T HA 0.154 4.504 4.350 0.000 0.000 0.260 236 T C 0.704 175.402 174.700 -0.003 0.000 1.139 236 T CA 0.810 62.911 62.100 0.002 0.000 1.085 236 T CB -0.485 68.386 68.868 0.004 0.000 0.934 236 T HN 0.612 nan 8.240 nan 0.000 0.518 237 N N 0.365 119.060 118.700 -0.008 0.000 2.143 237 N HA 0.198 4.938 4.740 0.000 0.000 0.222 237 N C -0.525 174.965 175.510 -0.033 0.000 1.264 237 N CA -0.307 52.736 53.050 -0.012 0.000 0.897 237 N CB 0.527 39.012 38.487 -0.004 0.000 1.092 237 N HN 0.288 nan 8.380 nan 0.000 0.516 241 V N 4.857 124.673 119.914 -0.164 0.000 2.540 241 V HA 0.781 4.901 4.120 0.000 0.000 0.302 241 V C -0.209 175.925 176.094 0.066 0.000 1.035 241 V CA -0.507 61.810 62.300 0.028 0.000 0.873 241 V CB 2.051 33.977 31.823 0.171 0.000 0.992 241 V HN 0.664 nan 8.190 nan 0.000 0.428 245 S N 1.461 117.182 115.700 0.036 0.000 2.470 245 S HA 0.363 4.833 4.470 0.000 0.000 0.225 245 S C 1.674 176.285 174.600 0.017 0.000 1.006 245 S CA 1.294 59.510 58.200 0.026 0.000 0.934 245 S CB -0.008 63.205 63.200 0.023 0.000 0.778 245 S HN 2.789 nan 8.310 nan 0.000 0.517 246 G N 1.211 110.015 108.800 0.007 0.000 2.184 246 G HA2 -0.251 3.709 3.960 0.000 0.000 0.264 246 G HA3 -0.251 3.709 3.960 0.000 0.000 0.264 246 G C 0.553 175.453 174.900 0.000 0.000 0.975 246 G CA 0.553 45.650 45.100 -0.004 0.000 0.642 246 G HN 0.553 nan 8.290 nan 0.000 0.536 247 L N 0.024 121.250 121.223 0.006 0.000 2.552 247 L HA 0.261 4.601 4.340 0.000 0.000 0.227 247 L C 2.971 179.846 176.870 0.007 0.000 1.146 247 L CA 0.925 55.770 54.840 0.008 0.000 0.858 247 L CB -0.297 41.769 42.059 0.010 0.000 0.969 247 L HN 0.387 nan 8.230 nan 0.000 0.451 248 A N -0.560 122.262 122.820 0.004 0.000 2.067 248 A HA -0.140 4.180 4.320 0.000 0.000 0.219 248 A C 1.117 178.704 177.584 0.005 0.000 1.158 248 A CA 0.706 52.746 52.037 0.005 0.000 0.661 248 A CB -0.010 18.991 19.000 0.002 0.000 0.801 248 A HN 0.479 nan 8.150 nan 0.000 0.452 249 E N -0.012 120.190 120.200 0.003 0.000 2.868 249 E HA -0.185 4.165 4.350 0.000 0.000 0.278 249 E C -0.345 176.264 176.600 0.014 0.000 1.009 249 E CA 0.873 57.277 56.400 0.008 0.000 0.856 249 E CB -2.728 26.978 29.700 0.011 0.000 1.428 249 E HN 1.010 nan 8.360 nan 0.000 0.423 250 N N 0.130 118.835 118.700 0.008 0.000 2.371 250 N HA 0.084 4.824 4.740 0.000 0.000 0.243 250 N C 0.054 175.592 175.510 0.047 0.000 1.287 250 N CA -0.045 53.023 53.050 0.029 0.000 0.911 250 N CB 0.804 39.288 38.487 -0.005 0.000 1.142 250 N HN 0.038 nan 8.380 nan 0.000 0.451 251 E N 0.060 120.328 120.200 0.114 0.000 2.384 251 E HA -0.028 4.322 4.350 0.000 0.000 0.266 251 E C -0.190 176.491 176.600 0.135 0.000 1.012 251 E CA -0.296 56.175 56.400 0.120 0.000 0.901 251 E CB 0.077 29.851 29.700 0.123 0.000 0.967 251 E HN 0.555 nan 8.360 nan 0.000 0.435 252 T N 4.372 118.968 114.554 0.069 0.000 2.905 252 T HA 0.088 4.438 4.350 0.000 0.000 0.299 252 T C 0.317 175.043 174.700 0.044 0.000 1.024 252 T CA 0.011 62.125 62.100 0.023 0.000 1.151 252 T CB -0.292 68.581 68.868 0.008 0.000 0.987 252 T HN 0.453 nan 8.240 nan 0.000 0.535 253 L N 5.528 126.722 121.223 -0.049 0.000 2.331 253 L HA 0.493 4.834 4.340 0.000 0.000 0.278 253 L C 0.939 177.784 176.870 -0.041 0.000 1.106 253 L CA -0.281 54.550 54.840 -0.014 0.000 0.824 253 L CB 1.175 43.173 42.059 -0.101 0.000 1.142 253 L HN 0.847 nan 8.230 nan 0.000 0.443 254 T N -0.629 113.823 114.554 -0.170 0.000 2.864 254 T HA 0.405 4.755 4.350 0.000 0.000 0.299 254 T C -2.418 171.678 174.700 -1.007 0.000 1.166 254 T CA -1.798 59.829 62.100 -0.789 0.000 1.007 254 T CB 1.931 70.322 68.868 -0.796 0.000 1.219 254 T HN 0.147 nan 8.240 nan 0.000 0.506 255 P HA -0.028 nan 4.420 nan 0.000 0.222 255 P C 0.705 177.693 177.300 -0.521 0.000 1.142 255 P CA 0.993 63.258 63.100 -1.393 0.000 0.788 255 P CB 0.045 31.227 31.700 -0.863 0.000 0.767 256 E N -2.923 117.077 120.200 -0.334 0.000 2.442 256 E HA -0.046 4.304 4.350 0.000 0.000 0.195 256 E C 0.795 177.374 176.600 -0.035 0.000 1.030 256 E CA 0.132 56.444 56.400 -0.146 0.000 0.869 256 E CB -0.678 28.940 29.700 -0.137 0.000 0.857 256 E HN 0.365 nan 8.360 nan 0.000 0.505 257 H N 1.469 120.492 119.070 -0.077 0.000 2.848 257 H HA 0.015 4.571 4.556 0.000 0.000 0.341 257 H C -1.589 173.797 175.328 0.097 0.000 1.060 257 H CA -1.610 54.456 56.048 0.029 0.000 1.444 257 H CB 1.221 31.038 29.762 0.092 0.000 1.446 257 H HN -0.094 nan 8.280 nan 0.000 0.583 258 P HA -0.101 nan 4.420 nan 0.000 0.219 258 P C 0.177 177.655 177.300 0.297 0.000 1.146 258 P CA 1.103 64.302 63.100 0.165 0.000 0.808 258 P CB 0.474 32.196 31.700 0.038 0.000 0.779 259 D N -2.365 118.358 120.400 0.539 0.000 2.402 259 D HA -0.021 4.620 4.640 0.000 0.000 0.216 259 D C 1.448 177.893 176.300 0.242 0.000 1.128 259 D CA -0.334 53.850 54.000 0.306 0.000 0.833 259 D CB -0.716 40.225 40.800 0.237 0.000 0.971 259 D HN 0.284 nan 8.370 nan 0.000 0.503 260 W N 2.197 123.576 121.300 0.131 0.000 2.321 260 W HA -0.287 4.373 4.660 0.000 0.000 0.306 260 W C 1.670 178.296 176.519 0.178 0.000 1.217 260 W CA 1.922 59.341 57.345 0.123 0.000 1.257 260 W CB 0.053 29.581 29.460 0.114 0.000 1.145 260 W HN 0.052 nan 8.180 nan 0.000 0.509 261 A N 1.000 123.911 122.820 0.152 0.000 2.015 261 A HA -0.239 4.081 4.320 0.000 0.000 0.219 261 A C 1.674 179.248 177.584 -0.017 0.000 1.163 261 A CA 1.823 53.872 52.037 0.021 0.000 0.646 261 A CB -0.937 18.113 19.000 0.083 0.000 0.806 261 A HN 0.394 nan 8.150 nan 0.000 0.448 262 N N -0.551 118.161 118.700 0.020 0.000 2.058 262 N HA -0.145 4.595 4.740 0.000 0.000 0.191 262 N C 1.416 176.903 175.510 -0.039 0.000 1.037 262 N CA 1.636 54.689 53.050 0.005 0.000 0.848 262 N CB -0.735 37.778 38.487 0.043 0.000 1.021 262 N HN 0.532 nan 8.380 nan 0.000 0.422 263 F N 0.753 120.587 119.950 -0.193 0.000 2.102 263 F HA -0.193 4.334 4.527 0.000 0.000 0.298 263 F C 2.384 177.978 175.800 -0.343 0.000 1.105 263 F CA 1.120 58.960 58.000 -0.266 0.000 1.239 263 F CB -0.772 38.035 39.000 -0.322 0.000 0.991 263 F HN 0.052 nan 8.300 nan 0.000 0.474 264 Y N 1.032 120.879 120.300 -0.756 0.000 2.128 264 Y HA -0.267 4.283 4.550 0.000 0.000 0.284 264 Y C 2.579 178.172 175.900 -0.511 0.000 1.154 264 Y CA 2.428 60.052 58.100 -0.793 0.000 1.149 264 Y CB -0.504 37.507 38.460 -0.748 0.000 0.976 264 Y HN 0.089 nan 8.280 nan 0.000 0.505 265 K N 0.514 120.816 120.400 -0.163 0.000 2.057 265 K HA -0.133 4.188 4.320 0.000 0.000 0.207 265 K C 2.158 178.614 176.600 -0.240 0.000 1.049 265 K CA 1.516 57.723 56.287 -0.134 0.000 0.931 265 K CB -0.796 31.670 32.500 -0.056 0.000 0.714 265 K HN 0.331 nan 8.250 nan 0.000 0.440 266 A N 0.622 123.272 122.820 -0.283 0.000 1.883 266 A HA -0.152 4.168 4.320 0.000 0.000 0.217 266 A C 2.139 179.502 177.584 -0.369 0.000 1.186 266 A CA 1.787 53.659 52.037 -0.275 0.000 0.624 266 A CB -0.819 18.044 19.000 -0.228 0.000 0.822 266 A HN 0.373 nan 8.150 nan 0.000 0.444 267 L N -0.295 120.565 121.223 -0.606 0.000 2.056 267 L HA -0.169 4.171 4.340 0.000 0.000 0.207 267 L C 2.537 179.132 176.870 -0.458 0.000 1.078 267 L CA 2.591 57.080 54.840 -0.587 0.000 0.749 267 L CB -0.766 40.775 42.059 -0.862 0.000 0.901 267 L HN 0.618 nan 8.230 nan 0.000 0.433 268 Q N -0.775 118.721 119.800 -0.508 0.000 2.050 268 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 268 Q C 2.275 178.109 176.000 -0.277 0.000 0.980 268 Q CA 2.039 57.614 55.803 -0.379 0.000 0.840 268 Q CB -0.186 28.367 28.738 -0.308 0.000 0.898 268 Q HN 0.598 nan 8.270 nan 0.000 0.424 269 L N 0.119 121.201 121.223 -0.235 0.000 2.083 269 L HA -0.161 4.179 4.340 0.000 0.000 0.209 269 L C 2.589 179.334 176.870 -0.208 0.000 1.083 269 L CA 0.921 55.645 54.840 -0.192 0.000 0.752 269 L CB -0.605 41.367 42.059 -0.145 0.000 0.899 269 L HN 0.297 nan 8.230 nan 0.000 0.433 270 A N -0.684 122.012 122.820 -0.206 0.000 1.877 270 A HA -0.241 4.079 4.320 0.000 0.000 0.216 270 A C 2.400 179.865 177.584 -0.198 0.000 1.186 270 A CA 1.977 53.912 52.037 -0.170 0.000 0.620 270 A CB -1.176 17.739 19.000 -0.142 0.000 0.822 270 A HN 0.534 nan 8.150 nan 0.000 0.443 271 C N -1.026 118.117 119.300 -0.262 0.000 2.446 271 C HA -0.051 4.409 4.460 0.000 0.000 0.277 271 C C 2.663 177.261 174.990 -0.654 0.000 1.275 271 C CA 1.104 59.865 59.018 -0.429 0.000 1.727 271 C CB -1.161 26.312 27.740 -0.445 0.000 2.010 271 C HN 0.786 nan 8.230 nan 0.000 0.486 272 E N 1.001 120.902 120.200 -0.499 0.000 2.077 272 E HA -0.270 4.080 4.350 0.000 0.000 0.193 272 E C 1.679 177.956 176.600 -0.539 0.000 0.989 272 E CA 1.692 57.759 56.400 -0.554 0.000 0.800 272 E CB -0.204 29.264 29.700 -0.386 0.000 0.746 272 E HN 0.549 nan 8.360 nan 0.000 0.452 273 D N 0.165 120.349 120.400 -0.360 0.000 2.097 273 D HA -0.157 4.483 4.640 0.000 0.000 0.195 273 D C 2.099 178.255 176.300 -0.239 0.000 0.989 273 D CA 1.079 54.916 54.000 -0.271 0.000 0.827 273 D CB -0.167 40.528 40.800 -0.176 0.000 0.966 273 D HN 0.240 nan 8.370 nan 0.000 0.456 274 L N 0.014 121.120 121.223 -0.195 0.000 2.056 274 L HA -0.079 4.261 4.340 0.000 0.000 0.207 274 L C 2.666 179.494 176.870 -0.070 0.000 1.078 274 L CA 1.097 55.896 54.840 -0.068 0.000 0.749 274 L CB -0.563 41.549 42.059 0.089 0.000 0.901 274 L HN 0.040 nan 8.230 nan 0.000 0.433 275 A N 0.355 123.012 122.820 -0.271 0.000 1.908 275 A HA -0.236 4.084 4.320 0.000 0.000 0.218 275 A C 2.324 179.738 177.584 -0.284 0.000 1.181 275 A CA 1.833 53.714 52.037 -0.259 0.000 0.627 275 A CB -0.364 18.290 19.000 -0.577 0.000 0.818 275 A HN 0.317 nan 8.150 nan 0.000 0.445 276 K N -0.541 119.567 120.400 -0.486 0.000 2.097 276 K HA -0.152 4.168 4.320 0.000 0.000 0.206 276 K C 2.307 178.788 176.600 -0.200 0.000 1.049 276 K CA 1.597 57.608 56.287 -0.459 0.000 0.933 276 K CB -0.183 31.970 32.500 -0.579 0.000 0.717 276 K HN 0.616 nan 8.250 nan 0.000 0.442 277 Q N 0.416 120.126 119.800 -0.151 0.000 2.167 277 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 277 Q C 2.095 178.077 176.000 -0.030 0.000 0.970 277 Q CA 1.096 56.856 55.803 -0.071 0.000 0.855 277 Q CB -0.089 28.615 28.738 -0.056 0.000 0.911 277 Q HN 0.335 nan 8.270 nan 0.000 0.438 278 I N 0.666 121.226 120.570 -0.015 0.000 2.142 278 I HA -0.289 3.881 4.170 0.000 0.000 0.240 278 I C 2.476 178.607 176.117 0.024 0.000 1.078 278 I CA 1.077 62.388 61.300 0.019 0.000 1.343 278 I CB -0.458 37.575 38.000 0.054 0.000 1.046 278 I HN 0.147 nan 8.210 nan 0.000 0.405 279 A N 0.745 123.578 122.820 0.022 0.000 1.883 279 A HA -0.294 4.026 4.320 0.000 0.000 0.217 279 A C 2.331 179.938 177.584 0.039 0.000 1.186 279 A CA 2.211 54.278 52.037 0.050 0.000 0.624 279 A CB -0.628 18.426 19.000 0.091 0.000 0.822 279 A HN 0.313 nan 8.150 nan 0.000 0.444 280 R N 0.259 120.769 120.500 0.016 0.000 2.127 280 R HA -0.129 4.211 4.340 0.000 0.000 0.238 280 R C 0.841 177.152 176.300 0.018 0.000 1.134 280 R CA 1.833 57.942 56.100 0.015 0.000 0.975 280 R CB -0.672 29.627 30.300 -0.002 0.000 0.865 280 R HN 0.428 nan 8.270 nan 0.000 0.447 281 D N -0.105 120.305 120.400 0.017 0.000 2.370 281 D HA 0.145 4.785 4.640 0.000 0.000 0.230 281 D C -0.251 176.070 176.300 0.035 0.000 1.143 281 D CA 0.209 54.222 54.000 0.022 0.000 0.834 281 D CB -0.231 40.580 40.800 0.017 0.000 0.944 281 D HN 0.342 nan 8.370 nan 0.000 0.504 282 G N 0.676 109.502 108.800 0.044 0.000 2.391 282 G HA2 -0.069 3.891 3.960 0.000 0.000 0.234 282 G HA3 -0.069 3.891 3.960 0.000 0.000 0.234 282 G C 0.030 174.982 174.900 0.086 0.000 1.284 282 G CA -0.348 44.793 45.100 0.068 0.000 0.873 282 G HN 0.263 nan 8.290 nan 0.000 0.549 283 E N 0.611 120.892 120.200 0.135 0.000 2.585 283 E HA 0.272 4.622 4.350 0.000 0.000 0.252 283 E C 1.381 178.063 176.600 0.136 0.000 0.981 283 E CA 1.117 57.582 56.400 0.109 0.000 0.943 283 E CB 0.277 30.003 29.700 0.043 0.000 0.923 283 E HN 0.962 nan 8.360 nan 0.000 0.486 284 G N 2.469 111.302 108.800 0.054 0.000 2.184 284 G HA2 -0.361 3.600 3.960 0.000 0.000 0.264 284 G HA3 -0.361 3.600 3.960 0.000 0.000 0.264 284 G C 0.444 175.332 174.900 -0.021 0.000 0.975 284 G CA 0.020 45.134 45.100 0.023 0.000 0.642 284 G HN 0.811 nan 8.290 nan 0.000 0.536 285 A N 0.120 122.940 122.820 0.000 0.000 2.483 285 A HA 0.631 4.951 4.320 0.000 0.000 0.238 285 A C 1.550 179.133 177.584 -0.002 0.000 1.070 285 A CA 1.667 53.693 52.037 -0.018 0.000 0.770 285 A CB 0.335 19.340 19.000 0.008 0.000 1.008 285 A HN 1.551 nan 8.150 nan 0.000 0.497 286 T N -1.574 112.986 114.554 0.010 0.000 2.985 286 T HA 0.289 4.640 4.350 0.000 0.000 0.254 286 T C 0.399 175.124 174.700 0.041 0.000 1.021 286 T CA 0.119 62.249 62.100 0.050 0.000 0.957 286 T CB 0.128 69.066 68.868 0.116 0.000 1.047 286 T HN 0.489 nan 8.240 nan 0.000 0.511 287 K N 1.114 121.535 120.400 0.034 0.000 2.498 287 K HA 0.517 4.837 4.320 0.000 0.000 0.254 287 K C -1.466 175.154 176.600 0.034 0.000 0.933 287 K CA -0.848 55.456 56.287 0.029 0.000 0.806 287 K CB 2.774 35.292 32.500 0.030 0.000 1.301 287 K HN 0.167 nan 8.250 nan 0.000 0.432 288 L N 3.141 124.389 121.223 0.041 0.000 2.380 288 L HA 0.411 4.751 4.340 0.000 0.000 0.273 288 L C -0.599 176.324 176.870 0.088 0.000 1.138 288 L CA 0.174 55.058 54.840 0.072 0.000 0.832 288 L CB 0.252 42.357 42.059 0.077 0.000 1.124 288 L HN 0.515 nan 8.230 nan 0.000 0.454 289 I N 4.636 125.270 120.570 0.108 0.000 2.406 289 I HA 0.384 4.555 4.170 0.000 0.000 0.290 289 I C -0.377 175.806 176.117 0.110 0.000 0.999 289 I CA -0.499 60.854 61.300 0.088 0.000 1.124 289 I CB 1.669 39.699 38.000 0.049 0.000 1.289 289 I HN 0.624 nan 8.210 nan 0.000 0.441 290 E N 6.146 126.387 120.200 0.068 0.000 2.158 290 E HA 0.541 4.891 4.350 0.000 0.000 0.271 290 E C -1.638 174.866 176.600 -0.160 0.000 0.911 290 E CA -0.630 55.720 56.400 -0.083 0.000 0.767 290 E CB 1.887 31.616 29.700 0.048 0.000 1.120 290 E HN 0.368 nan 8.360 nan 0.000 0.405 291 V N 4.392 124.132 119.914 -0.290 0.000 2.417 291 V HA 0.317 4.437 4.120 0.000 0.000 0.291 291 V C -0.341 175.584 176.094 -0.282 0.000 1.024 291 V CA -0.662 61.505 62.300 -0.222 0.000 0.861 291 V CB 1.488 33.202 31.823 -0.181 0.000 0.985 291 V HN 0.738 nan 8.190 nan 0.000 0.436 292 E N 3.698 123.779 120.200 -0.199 0.000 2.176 292 E HA 0.634 4.984 4.350 0.000 0.000 0.267 292 E C -1.614 174.898 176.600 -0.147 0.000 0.893 292 E CA -0.474 55.814 56.400 -0.187 0.000 0.761 292 E CB 2.011 31.622 29.700 -0.147 0.000 1.133 292 E HN 0.482 nan 8.360 nan 0.000 0.409 293 V N 4.235 124.062 119.914 -0.145 0.000 2.417 293 V HA 0.449 4.569 4.120 0.000 0.000 0.291 293 V C 0.199 176.223 176.094 -0.117 0.000 1.024 293 V CA -0.464 61.762 62.300 -0.124 0.000 0.861 293 V CB 1.476 33.229 31.823 -0.116 0.000 0.985 293 V HN 0.886 nan 8.190 nan 0.000 0.436 294 T N 0.190 114.670 114.554 -0.124 0.000 2.926 294 T HA 0.702 5.052 4.350 0.000 0.000 0.289 294 T C 0.794 175.404 174.700 -0.150 0.000 1.054 294 T CA -0.048 61.976 62.100 -0.126 0.000 1.015 294 T CB 1.732 70.523 68.868 -0.129 0.000 1.167 294 T HN 1.795 nan 8.240 nan 0.000 0.526 295 G N -0.094 108.622 108.800 -0.140 0.000 2.160 295 G HA2 0.102 4.063 3.960 0.000 0.000 0.251 295 G HA3 0.102 4.063 3.960 0.000 0.000 0.251 295 G C 0.370 175.212 174.900 -0.097 0.000 1.008 295 G CA 0.196 45.207 45.100 -0.148 0.000 0.724 295 G HN 1.417 nan 8.290 nan 0.000 0.514 296 A N -0.540 122.233 122.820 -0.077 0.000 2.272 296 A HA 0.894 5.214 4.320 0.000 0.000 0.275 296 A C 1.839 179.401 177.584 -0.037 0.000 1.096 296 A CA 0.712 52.717 52.037 -0.054 0.000 0.822 296 A CB 0.334 19.301 19.000 -0.055 0.000 1.088 296 A HN 1.672 nan 8.150 nan 0.000 0.495 297 A N 0.441 123.246 122.820 -0.026 0.000 1.940 297 A HA 0.034 4.354 4.320 0.000 0.000 0.219 297 A C 0.779 178.353 177.584 -0.017 0.000 1.176 297 A CA 2.111 54.138 52.037 -0.017 0.000 0.631 297 A CB -0.839 18.154 19.000 -0.011 0.000 0.814 297 A HN 1.324 nan 8.150 nan 0.000 0.446 298 N N -3.821 114.867 118.700 -0.020 0.000 3.116 298 N HA 0.252 4.993 4.740 0.000 0.000 0.244 298 N C -0.719 174.778 175.510 -0.022 0.000 1.485 298 N CA -0.184 52.856 53.050 -0.017 0.000 0.884 298 N CB 0.056 38.537 38.487 -0.009 0.000 1.415 298 N HN -0.191 nan 8.380 nan 0.000 0.524 299 D N -0.394 119.996 120.400 -0.018 0.000 2.144 299 D HA -0.183 4.457 4.640 0.000 0.000 0.199 299 D C 1.367 177.655 176.300 -0.019 0.000 0.984 299 D CA 1.411 55.399 54.000 -0.020 0.000 0.834 299 D CB -0.016 40.779 40.800 -0.010 0.000 0.955 299 D HN 0.700 nan 8.370 nan 0.000 0.465 300 Q N 0.586 120.381 119.800 -0.009 0.000 2.050 300 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 300 Q C 1.837 177.828 176.000 -0.015 0.000 0.980 300 Q CA 1.343 57.143 55.803 -0.006 0.000 0.840 300 Q CB 0.094 28.834 28.738 0.002 0.000 0.898 300 Q HN 0.318 nan 8.270 nan 0.000 0.424 301 E N 0.001 120.190 120.200 -0.018 0.000 2.110 301 E HA -0.198 4.152 4.350 0.000 0.000 0.193 301 E C 1.953 178.529 176.600 -0.040 0.000 0.988 301 E CA 0.803 57.189 56.400 -0.025 0.000 0.804 301 E CB -0.150 29.537 29.700 -0.022 0.000 0.745 301 E HN 0.486 nan 8.360 nan 0.000 0.458 302 A N 1.954 124.745 122.820 -0.048 0.000 1.883 302 A HA -0.073 4.247 4.320 0.000 0.000 0.217 302 A C 1.706 179.242 177.584 -0.079 0.000 1.186 302 A CA 1.434 53.430 52.037 -0.068 0.000 0.624 302 A CB -1.159 17.798 19.000 -0.071 0.000 0.822 302 A HN 0.288 nan 8.150 nan 0.000 0.444 306 A N 0.504 123.257 122.820 -0.111 0.000 1.908 306 A HA -0.210 4.110 4.320 0.000 0.000 0.218 306 A C 1.965 179.477 177.584 -0.120 0.000 1.181 306 A CA 2.465 54.420 52.037 -0.137 0.000 0.627 306 A CB -0.390 18.498 19.000 -0.186 0.000 0.818 306 A HN 0.580 nan 8.150 nan 0.000 0.445 307 K N -1.208 119.138 120.400 -0.091 0.000 2.103 307 K HA -0.135 4.185 4.320 0.000 0.000 0.204 307 K C 2.338 178.913 176.600 -0.041 0.000 1.052 307 K CA 1.362 57.616 56.287 -0.055 0.000 0.945 307 K CB -0.097 32.389 32.500 -0.023 0.000 0.722 307 K HN 0.485 nan 8.250 nan 0.000 0.443 308 Q N 1.281 121.047 119.800 -0.057 0.000 2.084 308 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 308 Q C 1.757 177.703 176.000 -0.090 0.000 0.978 308 Q CA 1.426 57.190 55.803 -0.064 0.000 0.844 308 Q CB -0.058 28.601 28.738 -0.132 0.000 0.898 308 Q HN 0.281 nan 8.270 nan 0.000 0.426 309 I N -0.390 120.114 120.570 -0.109 0.000 2.179 309 I HA -0.233 3.937 4.170 0.000 0.000 0.242 309 I C 2.042 178.127 176.117 -0.052 0.000 1.088 309 I CA 1.245 62.490 61.300 -0.093 0.000 1.357 309 I CB -0.430 37.514 38.000 -0.093 0.000 1.051 309 I HN 0.186 nan 8.210 nan 0.000 0.409 310 V N -1.294 118.589 119.914 -0.051 0.000 2.970 310 V HA 0.041 4.161 4.120 0.000 0.000 0.260 310 V C 2.003 178.088 176.094 -0.015 0.000 1.100 310 V CA 1.550 63.832 62.300 -0.030 0.000 1.122 310 V CB -1.469 30.339 31.823 -0.025 0.000 0.721 310 V HN 0.433 nan 8.190 nan 0.000 0.483 311 G N 0.104 108.899 108.800 -0.009 0.000 3.042 311 G HA2 0.062 4.022 3.960 0.000 0.000 0.212 311 G HA3 0.062 4.022 3.960 0.000 0.000 0.212 311 G C 0.738 175.647 174.900 0.014 0.000 1.166 311 G CA 0.627 45.728 45.100 0.002 0.000 0.767 311 G HN 0.559 nan 8.290 nan 0.000 0.546 312 S N 0.416 116.130 115.700 0.024 0.000 2.505 312 S HA 0.157 4.627 4.470 0.000 0.000 0.276 312 S C 0.945 175.553 174.600 0.012 0.000 1.274 312 S CA -0.482 57.753 58.200 0.059 0.000 1.053 312 S CB 0.854 64.096 63.200 0.071 0.000 0.919 312 S HN 0.143 nan 8.310 nan 0.000 0.490 313 D N 4.215 124.615 120.400 0.000 0.000 2.218 313 D HA -0.050 4.590 4.640 0.000 0.000 0.204 313 D C 1.714 178.000 176.300 -0.023 0.000 0.976 313 D CA 1.048 55.025 54.000 -0.038 0.000 0.853 313 D CB -0.020 40.748 40.800 -0.052 0.000 0.939 313 D HN 0.574 nan 8.370 nan 0.000 0.481 314 L N -0.072 121.153 121.223 0.003 0.000 2.072 314 L HA -0.106 4.234 4.340 0.000 0.000 0.205 314 L C 2.453 179.323 176.870 0.001 0.000 1.079 314 L CA 0.450 55.292 54.840 0.002 0.000 0.752 314 L CB -0.231 41.836 42.059 0.014 0.000 0.906 314 L HN -0.065 nan 8.230 nan 0.000 0.436 315 V N 0.080 119.998 119.914 0.006 0.000 2.295 315 V HA -0.299 3.821 4.120 0.000 0.000 0.246 315 V C 2.429 178.524 176.094 0.002 0.000 1.049 315 V CA 1.813 64.114 62.300 0.003 0.000 1.024 315 V CB -0.531 31.291 31.823 -0.001 0.000 0.648 315 V HN 0.410 nan 8.190 nan 0.000 0.447 316 K N 0.398 120.791 120.400 -0.012 0.000 2.097 316 K HA -0.152 4.168 4.320 0.000 0.000 0.206 316 K C 2.223 178.819 176.600 -0.006 0.000 1.049 316 K CA 1.915 58.188 56.287 -0.024 0.000 0.933 316 K CB -0.446 32.014 32.500 -0.067 0.000 0.717 316 K HN 0.739 nan 8.250 nan 0.000 0.442 317 T N -1.149 113.401 114.554 -0.007 0.000 2.896 317 T HA 0.056 4.406 4.350 0.000 0.000 0.263 317 T C 2.152 176.884 174.700 0.054 0.000 1.050 317 T CA 0.725 62.842 62.100 0.028 0.000 1.140 317 T CB -0.216 68.650 68.868 -0.004 0.000 0.877 317 T HN 0.131 nan 8.240 nan 0.000 0.457 318 A N 2.137 124.971 122.820 0.024 0.000 1.908 318 A HA 0.011 4.331 4.320 0.000 0.000 0.218 318 A C 2.347 179.953 177.584 0.037 0.000 1.181 318 A CA 1.497 53.545 52.037 0.019 0.000 0.627 318 A CB -0.779 18.226 19.000 0.009 0.000 0.818 318 A HN 0.460 nan 8.150 nan 0.000 0.445 319 I N -1.602 119.000 120.570 0.052 0.000 2.252 319 I HA -0.191 3.979 4.170 0.000 0.000 0.245 319 I C 2.345 178.521 176.117 0.098 0.000 1.102 319 I CA 1.175 62.513 61.300 0.063 0.000 1.385 319 I CB -1.669 36.365 38.000 0.057 0.000 1.064 319 I HN 0.536 nan 8.210 nan 0.000 0.414 320 Y N 2.251 122.526 120.300 -0.042 0.000 2.151 320 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 320 Y C 2.404 178.279 175.900 -0.042 0.000 1.166 320 Y CA 1.576 59.644 58.100 -0.054 0.000 1.163 320 Y CB -0.843 37.558 38.460 -0.098 0.000 0.974 320 Y HN 0.145 nan 8.280 nan 0.000 0.511 321 G N -1.001 107.736 108.800 -0.105 0.000 2.920 321 G HA2 0.243 4.203 3.960 0.000 0.000 0.208 321 G HA3 0.243 4.203 3.960 0.000 0.000 0.208 321 G C 0.912 175.755 174.900 -0.094 0.000 1.159 321 G CA 0.336 45.328 45.100 -0.181 0.000 0.784 321 G HN 0.852 nan 8.290 nan 0.000 0.535 322 A N 0.183 122.977 122.820 -0.044 0.000 2.791 322 A HA -0.194 4.126 4.320 0.000 0.000 0.292 322 A C 0.252 177.853 177.584 0.028 0.000 1.487 322 A CA 1.012 53.048 52.037 -0.003 0.000 0.760 322 A CB -1.974 17.015 19.000 -0.018 0.000 1.031 322 A HN 0.483 nan 8.150 nan 0.000 0.503 323 D N -0.141 120.277 120.400 0.030 0.000 2.373 323 D HA 0.583 5.223 4.640 0.000 0.000 0.227 323 D C 0.326 176.669 176.300 0.072 0.000 1.091 323 D CA 0.492 54.519 54.000 0.045 0.000 0.840 323 D CB 1.037 41.845 40.800 0.014 0.000 1.060 323 D HN 0.849 nan 8.370 nan 0.000 0.502 324 A N 4.697 127.592 122.820 0.124 0.000 3.037 324 A HA 0.129 4.449 4.320 0.000 0.000 0.272 324 A C 0.398 178.065 177.584 0.138 0.000 1.723 324 A CA -0.532 51.586 52.037 0.136 0.000 1.413 324 A CB -0.627 18.474 19.000 0.169 0.000 1.112 324 A HN 0.493 nan 8.150 nan 0.000 0.606 325 N N 2.921 121.654 118.700 0.055 0.000 2.767 325 N HA 0.050 4.790 4.740 0.000 0.000 0.238 325 N C 1.101 176.584 175.510 -0.046 0.000 1.083 325 N CA -0.618 52.400 53.050 -0.052 0.000 0.964 325 N CB 0.210 38.655 38.487 -0.070 0.000 1.252 325 N HN 0.810 nan 8.380 nan 0.000 0.512 326 W N 2.514 123.831 121.300 0.028 0.000 2.465 326 W HA 0.069 4.729 4.660 0.000 0.000 0.268 326 W C 1.059 177.581 176.519 0.006 0.000 1.242 326 W CA 0.476 57.818 57.345 -0.006 0.000 1.248 326 W CB -0.940 28.506 29.460 -0.022 0.000 1.118 326 W HN 0.311 nan 8.180 nan 0.000 0.587 327 G N 1.924 110.371 108.800 -0.588 0.000 2.440 327 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 327 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 327 G C 1.825 176.646 174.900 -0.132 0.000 1.154 327 G CA 1.226 46.033 45.100 -0.488 0.000 0.767 327 G HN 0.247 nan 8.290 nan 0.000 0.552 328 R N -0.256 120.179 120.500 -0.108 0.000 2.092 328 R HA 0.106 4.446 4.340 0.000 0.000 0.231 328 R C 2.572 178.872 176.300 0.001 0.000 1.119 328 R CA 0.878 56.959 56.100 -0.031 0.000 0.970 328 R CB -0.327 29.955 30.300 -0.029 0.000 0.864 328 R HN 0.386 nan 8.270 nan 0.000 0.440 329 I N 0.471 121.055 120.570 0.022 0.000 2.179 329 I HA -0.272 3.898 4.170 0.000 0.000 0.242 329 I C 2.419 178.543 176.117 0.012 0.000 1.088 329 I CA 1.264 62.576 61.300 0.020 0.000 1.357 329 I CB -0.141 37.893 38.000 0.058 0.000 1.051 329 I HN 0.156 nan 8.210 nan 0.000 0.409 330 I N -0.105 120.521 120.570 0.093 0.000 2.546 330 I HA -0.319 3.851 4.170 0.000 0.000 0.255 330 I C 2.696 178.830 176.117 0.027 0.000 1.163 330 I CA 0.961 62.316 61.300 0.091 0.000 1.457 330 I CB 0.059 38.197 38.000 0.230 0.000 1.092 330 I HN 0.476 nan 8.210 nan 0.000 0.434 331 C N 0.870 120.187 119.300 0.028 0.000 2.429 331 C HA -0.133 4.328 4.460 0.000 0.000 0.277 331 C C 3.077 177.994 174.990 -0.121 0.000 1.262 331 C CA 1.271 60.316 59.018 0.044 0.000 1.733 331 C CB -1.137 26.664 27.740 0.102 0.000 2.010 331 C HN 0.610 nan 8.230 nan 0.000 0.483 332 A N 0.357 122.999 122.820 -0.298 0.000 1.930 332 A HA -0.038 4.282 4.320 0.000 0.000 0.217 332 A C 2.095 179.296 177.584 -0.639 0.000 1.175 332 A CA 1.832 53.368 52.037 -0.834 0.000 0.627 332 A CB -0.714 18.033 19.000 -0.421 0.000 0.815 332 A HN 0.676 nan 8.150 nan 0.000 0.443 333 I N -0.170 120.225 120.570 -0.292 0.000 2.151 333 I HA -0.268 3.902 4.170 0.000 0.000 0.243 333 I C 2.677 178.699 176.117 -0.158 0.000 1.080 333 I CA 1.361 62.553 61.300 -0.180 0.000 1.339 333 I CB -0.636 37.313 38.000 -0.086 0.000 1.039 333 I HN 0.403 nan 8.210 nan 0.000 0.409 334 G N 0.477 109.206 108.800 -0.118 0.000 2.432 334 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 334 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 334 G C 1.295 176.217 174.900 0.036 0.000 1.135 334 G CA 0.891 45.978 45.100 -0.022 0.000 0.767 334 G HN 0.637 nan 8.290 nan 0.000 0.550 335 Y N 0.723 121.028 120.300 0.008 0.000 2.485 335 Y HA 0.355 4.905 4.550 0.000 0.000 0.260 335 Y C 2.174 178.075 175.900 0.001 0.000 1.173 335 Y CA -0.144 57.958 58.100 0.004 0.000 1.252 335 Y CB -0.519 37.942 38.460 0.002 0.000 1.123 335 Y HN 0.140 nan 8.280 nan 0.000 0.524 336 S N -0.076 115.592 115.700 -0.053 0.000 2.474 336 S HA 0.100 4.570 4.470 0.000 0.000 0.235 336 S C 1.942 176.559 174.600 0.028 0.000 0.997 336 S CA 0.774 58.955 58.200 -0.033 0.000 0.949 336 S CB -0.984 62.155 63.200 -0.102 0.000 0.766 336 S HN 1.152 nan 8.310 nan 0.000 0.517 337 G N -0.250 108.574 108.800 0.040 0.000 2.157 337 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 337 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 337 G C 0.168 175.078 174.900 0.016 0.000 0.979 337 G CA -0.011 45.110 45.100 0.035 0.000 0.650 337 G HN 0.691 nan 8.290 nan 0.000 0.529 338 C N 0.095 119.396 119.300 0.002 0.000 2.345 338 C HA 0.654 5.114 4.460 0.000 0.000 0.370 338 C C 0.946 175.934 174.990 -0.004 0.000 1.209 338 C CA -0.757 58.258 59.018 -0.006 0.000 2.133 338 C CB 1.523 29.252 27.740 -0.019 0.000 2.293 338 C HN 0.572 nan 8.230 nan 0.000 0.544 339 E N 0.781 120.978 120.200 -0.005 0.000 2.406 339 E HA 0.335 4.686 4.350 0.000 0.000 0.258 339 E C -1.298 175.299 176.600 -0.005 0.000 1.043 339 E CA 0.280 56.679 56.400 -0.002 0.000 0.929 339 E CB 0.355 30.053 29.700 -0.002 0.000 0.969 339 E HN 0.470 nan 8.360 nan 0.000 0.462 340 V N 5.359 125.273 119.914 0.000 0.000 2.733 340 V HA 0.177 4.297 4.120 0.000 0.000 0.306 340 V C -0.449 175.650 176.094 0.009 0.000 1.084 340 V CA -1.092 61.209 62.300 0.001 0.000 0.905 340 V CB 1.991 33.813 31.823 -0.003 0.000 1.010 340 V HN 0.655 nan 8.190 nan 0.000 0.424 341 N N 3.407 122.115 118.700 0.012 0.000 2.457 341 N HA 0.204 4.944 4.740 0.000 0.000 0.250 341 N C 1.072 176.591 175.510 0.015 0.000 0.982 341 N CA -0.378 52.681 53.050 0.014 0.000 0.941 341 N CB 1.944 40.440 38.487 0.014 0.000 1.120 341 N HN 0.860 nan 8.380 nan 0.000 0.505 342 Q N 1.972 121.782 119.800 0.016 0.000 2.364 342 Q HA -0.059 4.281 4.340 0.000 0.000 0.209 342 Q C -0.123 175.886 176.000 0.015 0.000 0.977 342 Q CA 1.254 57.071 55.803 0.022 0.000 0.885 342 Q CB 0.170 28.927 28.738 0.031 0.000 0.941 342 Q HN 0.402 nan 8.270 nan 0.000 0.464 343 E N 1.140 121.343 120.200 0.004 0.000 2.479 343 E HA 0.007 4.357 4.350 0.000 0.000 0.193 343 E C 0.444 177.027 176.600 -0.030 0.000 1.049 343 E CA 0.886 57.279 56.400 -0.011 0.000 0.870 343 E CB 1.039 30.732 29.700 -0.013 0.000 0.944 343 E HN 0.524 nan 8.360 nan 0.000 0.492 344 T N -1.545 113.000 114.554 -0.015 0.000 3.624 344 T HA 0.506 4.856 4.350 0.000 0.000 0.244 344 T C 0.098 174.836 174.700 0.065 0.000 1.063 344 T CA -0.407 61.679 62.100 -0.023 0.000 1.252 344 T CB -0.821 68.031 68.868 -0.026 0.000 1.021 344 T HN -0.132 nan 8.240 nan 0.000 0.590 345 I N 1.689 122.275 120.570 0.027 0.000 2.433 345 I HA 0.480 4.650 4.170 0.000 0.000 0.292 345 I C -0.927 175.187 176.117 -0.004 0.000 1.001 345 I CA -0.897 60.425 61.300 0.037 0.000 1.119 345 I CB 1.691 39.691 38.000 0.000 0.000 1.289 345 I HN 0.243 nan 8.210 nan 0.000 0.438 346 D N 7.566 127.980 120.400 0.023 0.000 2.192 346 D HA 0.611 5.251 4.640 0.000 0.000 0.246 346 D C -0.447 175.804 176.300 -0.082 0.000 1.042 346 D CA -0.077 53.901 54.000 -0.037 0.000 0.847 346 D CB 2.541 43.353 40.800 0.020 0.000 1.186 346 D HN 0.252 nan 8.370 nan 0.000 0.461 347 I N 1.158 121.650 120.570 -0.131 0.000 2.499 347 I HA 0.562 4.732 4.170 0.000 0.000 0.288 347 I C -0.480 175.540 176.117 -0.161 0.000 1.048 347 I CA -0.814 60.414 61.300 -0.120 0.000 1.062 347 I CB 1.982 39.937 38.000 -0.076 0.000 1.238 347 I HN 0.317 nan 8.210 nan 0.000 0.426 348 A N 7.132 129.865 122.820 -0.144 0.000 2.374 348 A HA 0.901 5.222 4.320 0.000 0.000 0.317 348 A C -0.912 176.570 177.584 -0.170 0.000 1.094 348 A CA -0.508 51.419 52.037 -0.182 0.000 0.765 348 A CB 1.295 20.197 19.000 -0.164 0.000 1.268 348 A HN 0.669 nan 8.150 nan 0.000 0.438 349 I N 2.367 122.798 120.570 -0.231 0.000 2.411 349 I HA 0.509 4.679 4.170 0.000 0.000 0.284 349 I C 1.037 176.863 176.117 -0.486 0.000 1.012 349 I CA 0.315 61.490 61.300 -0.208 0.000 1.119 349 I CB 1.331 39.257 38.000 -0.123 0.000 1.261 349 I HN 1.185 nan 8.210 nan 0.000 0.448 350 G N 8.265 116.735 108.800 -0.552 0.000 2.614 350 G HA2 -0.254 3.706 3.960 0.000 0.000 0.303 350 G HA3 -0.254 3.706 3.960 0.000 0.000 0.303 350 G C -1.701 172.916 174.900 -0.472 0.000 1.270 350 G CA 0.196 44.777 45.100 -0.865 0.000 0.988 350 G HN 0.517 nan 8.290 nan 0.000 0.551 351 P HA 0.255 nan 4.420 nan 0.000 0.249 351 P C 0.534 177.709 177.300 -0.209 0.000 1.229 351 P CA 0.426 63.388 63.100 -0.230 0.000 0.788 351 P CB 0.029 31.638 31.700 -0.152 0.000 1.072 352 I N 0.670 121.073 120.570 -0.279 0.000 2.304 352 I HA 0.127 4.297 4.170 0.000 0.000 0.291 352 I C 0.196 176.156 176.117 -0.263 0.000 1.018 352 I CA -0.969 60.196 61.300 -0.226 0.000 1.260 352 I CB 1.749 39.609 38.000 -0.234 0.000 1.390 352 I HN -0.354 nan 8.210 nan 0.000 0.475 353 V N 6.051 125.849 119.914 -0.193 0.000 2.427 353 V HA 0.032 4.152 4.120 0.000 0.000 0.268 353 V C 1.339 177.273 176.094 -0.266 0.000 1.046 353 V CA 0.176 62.356 62.300 -0.200 0.000 0.970 353 V CB 0.797 32.545 31.823 -0.125 0.000 1.001 353 V HN 0.942 nan 8.190 nan 0.000 0.476 354 T N 2.410 116.722 114.554 -0.403 0.000 3.040 354 T HA 0.256 4.607 4.350 0.000 0.000 0.252 354 T C 0.158 174.596 174.700 -0.435 0.000 1.064 354 T CA 0.177 61.941 62.100 -0.560 0.000 1.110 354 T CB 0.204 68.645 68.868 -0.711 0.000 0.921 354 T HN 0.285 nan 8.240 nan 0.000 0.480 355 L N 0.988 121.942 121.223 -0.448 0.000 2.436 355 L HA 0.689 5.029 4.340 0.000 0.000 0.268 355 L C -1.345 175.356 176.870 -0.282 0.000 0.974 355 L CA -0.559 53.970 54.840 -0.519 0.000 0.826 355 L CB 2.434 44.052 42.059 -0.735 0.000 1.291 355 L HN -0.043 nan 8.230 nan 0.000 0.406 356 K N 3.765 124.032 120.400 -0.222 0.000 2.507 356 K HA 0.467 4.788 4.320 0.000 0.000 0.252 356 K C -0.671 175.850 176.600 -0.132 0.000 0.943 356 K CA -0.390 55.815 56.287 -0.136 0.000 0.808 356 K CB 1.474 33.913 32.500 -0.103 0.000 1.142 356 K HN 0.709 nan 8.250 nan 0.000 0.426 357 Q N 1.477 121.209 119.800 -0.114 0.000 2.435 357 Q HA -0.193 4.147 4.340 0.000 0.000 0.312 357 Q C -0.096 175.838 176.000 -0.109 0.000 1.333 357 Q CA 1.378 57.108 55.803 -0.121 0.000 0.883 357 Q CB -2.363 26.292 28.738 -0.138 0.000 1.170 357 Q HN 1.118 nan 8.270 nan 0.000 0.443 358 S N -1.792 113.831 115.700 -0.128 0.000 3.476 358 S HA -0.220 4.250 4.470 0.000 0.000 0.309 358 S C 0.019 174.522 174.600 -0.162 0.000 1.222 358 S CA 1.651 59.768 58.200 -0.138 0.000 0.922 358 S CB -0.598 62.566 63.200 -0.059 0.000 1.023 358 S HN 0.587 nan 8.310 nan 0.000 0.591 359 E N 1.242 121.328 120.200 -0.191 0.000 2.199 359 E HA 0.366 4.716 4.350 0.000 0.000 0.265 359 E C -2.663 173.796 176.600 -0.235 0.000 0.882 359 E CA -2.502 53.803 56.400 -0.158 0.000 0.759 359 E CB 1.498 31.143 29.700 -0.093 0.000 1.148 359 E HN 0.075 nan 8.360 nan 0.000 0.412 360 P HA -0.051 nan 4.420 nan 0.000 0.269 360 P C 0.611 177.891 177.300 -0.033 0.000 1.209 360 P CA 0.044 63.043 63.100 -0.169 0.000 0.776 360 P CB 0.701 32.464 31.700 0.106 0.000 0.876 361 T N -2.588 111.996 114.554 0.049 0.000 3.044 361 T HA 0.270 4.620 4.350 0.000 0.000 0.250 361 T C 1.272 176.025 174.700 0.089 0.000 1.081 361 T CA 0.497 62.635 62.100 0.062 0.000 1.040 361 T CB -0.755 68.155 68.868 0.071 0.000 0.962 361 T HN 0.667 nan 8.240 nan 0.000 0.506 362 G N 2.295 111.146 108.800 0.086 0.000 2.147 362 G HA2 -0.223 3.737 3.960 0.000 0.000 0.244 362 G HA3 -0.223 3.737 3.960 0.000 0.000 0.244 362 G C -0.025 174.844 174.900 -0.053 0.000 1.005 362 G CA -0.082 45.000 45.100 -0.031 0.000 0.713 362 G HN 0.956 nan 8.290 nan 0.000 0.515 363 F N 0.734 120.691 119.950 0.012 0.000 2.586 363 F HA 0.591 5.118 4.527 0.000 0.000 0.344 363 F C 0.836 176.653 175.800 0.028 0.000 1.188 363 F CA -0.672 57.336 58.000 0.012 0.000 1.359 363 F CB 0.339 39.344 39.000 0.009 0.000 1.129 363 F HN 0.291 nan 8.300 nan 0.000 0.609 364 S N 1.554 117.332 115.700 0.130 0.000 2.465 364 S HA 0.071 4.541 4.470 0.000 0.000 0.280 364 S C 0.892 175.568 174.600 0.126 0.000 1.232 364 S CA -0.493 57.733 58.200 0.043 0.000 1.066 364 S CB 0.027 63.275 63.200 0.079 0.000 0.929 364 S HN 0.775 nan 8.310 nan 0.000 0.494 365 E N 3.963 124.135 120.200 -0.048 0.000 2.152 365 E HA -0.102 4.248 4.350 0.000 0.000 0.192 365 E C 2.410 179.078 176.600 0.114 0.000 0.983 365 E CA 1.265 57.708 56.400 0.071 0.000 0.818 365 E CB -0.331 29.346 29.700 -0.040 0.000 0.758 365 E HN 0.957 nan 8.360 nan 0.000 0.467 366 E N 2.075 122.314 120.200 0.065 0.000 2.077 366 E HA -0.256 4.094 4.350 0.000 0.000 0.193 366 E C 1.743 178.400 176.600 0.095 0.000 0.989 366 E CA 1.575 58.014 56.400 0.065 0.000 0.800 366 E CB -0.725 28.998 29.700 0.039 0.000 0.746 366 E HN 0.426 nan 8.360 nan 0.000 0.452 367 E N -0.452 119.816 120.200 0.114 0.000 2.051 367 E HA -0.045 4.305 4.350 0.000 0.000 0.192 367 E C 2.386 179.089 176.600 0.172 0.000 0.991 367 E CA 1.026 57.504 56.400 0.130 0.000 0.799 367 E CB -0.240 29.535 29.700 0.125 0.000 0.748 367 E HN 0.495 nan 8.360 nan 0.000 0.449 368 A N 0.111 123.064 122.820 0.221 0.000 1.902 368 A HA -0.173 4.147 4.320 0.000 0.000 0.217 368 A C 2.394 180.112 177.584 0.223 0.000 1.181 368 A CA 2.038 54.212 52.037 0.228 0.000 0.623 368 A CB -0.958 18.226 19.000 0.307 0.000 0.818 368 A HN 0.325 nan 8.150 nan 0.000 0.443 369 T N 0.197 114.856 114.554 0.174 0.000 2.746 369 T HA -0.004 4.346 4.350 0.000 0.000 0.267 369 T C 2.242 176.998 174.700 0.094 0.000 1.039 369 T CA 1.553 63.723 62.100 0.116 0.000 1.142 369 T CB -0.461 68.456 68.868 0.081 0.000 0.866 369 T HN 0.601 nan 8.240 nan 0.000 0.444 370 A N 0.709 123.590 122.820 0.102 0.000 1.883 370 A HA -0.147 4.174 4.320 0.000 0.000 0.217 370 A C 2.081 179.718 177.584 0.088 0.000 1.186 370 A CA 1.874 53.959 52.037 0.080 0.000 0.624 370 A CB -1.121 17.930 19.000 0.083 0.000 0.822 370 A HN 0.626 nan 8.150 nan 0.000 0.444 371 Y N 0.536 120.855 120.300 0.032 0.000 2.097 371 Y HA -0.196 4.354 4.550 0.000 0.000 0.282 371 Y C 1.952 177.866 175.900 0.023 0.000 1.152 371 Y CA 2.024 60.138 58.100 0.025 0.000 1.136 371 Y CB -0.398 38.074 38.460 0.021 0.000 0.975 371 Y HN 0.207 nan 8.280 nan 0.000 0.498 372 L N 0.166 121.370 121.223 -0.031 0.000 2.131 372 L HA -0.233 4.107 4.340 0.000 0.000 0.210 372 L C 2.385 179.170 176.870 -0.141 0.000 1.092 372 L CA 1.632 56.401 54.840 -0.118 0.000 0.759 372 L CB -0.489 41.602 42.059 0.054 0.000 0.903 372 L HN 0.218 nan 8.230 nan 0.000 0.435 373 K N 0.109 120.458 120.400 -0.085 0.000 2.103 373 K HA -0.174 4.146 4.320 0.000 0.000 0.204 373 K C 1.896 178.441 176.600 -0.091 0.000 1.052 373 K CA 1.554 57.802 56.287 -0.065 0.000 0.945 373 K CB 0.078 32.559 32.500 -0.031 0.000 0.722 373 K HN 0.380 nan 8.250 nan 0.000 0.443 374 E N 0.366 120.485 120.200 -0.135 0.000 2.364 374 E HA 0.123 4.473 4.350 0.000 0.000 0.196 374 E C 0.187 176.681 176.600 -0.177 0.000 0.990 374 E CA -0.061 56.268 56.400 -0.118 0.000 0.886 374 E CB 0.136 29.794 29.700 -0.070 0.000 0.866 374 E HN 0.117 nan 8.360 nan 0.000 0.493 375 A N 0.792 123.398 122.820 -0.357 0.000 2.440 375 A HA 0.427 4.747 4.320 0.000 0.000 0.251 375 A C -0.535 176.937 177.584 -0.187 0.000 1.089 375 A CA -0.021 51.785 52.037 -0.385 0.000 0.779 375 A CB 0.321 18.766 19.000 -0.925 0.000 1.022 375 A HN 0.156 nan 8.150 nan 0.000 0.492 376 D N 2.191 122.537 120.400 -0.090 0.000 2.470 376 D HA 0.426 5.066 4.640 0.000 0.000 0.233 376 D C -2.536 173.766 176.300 0.003 0.000 1.372 376 D CA -0.576 53.404 54.000 -0.034 0.000 0.994 376 D CB 1.572 42.359 40.800 -0.022 0.000 1.377 376 D HN 0.447 nan 8.370 nan 0.000 0.586 377 P HA 0.281 nan 4.420 nan 0.000 0.276 377 P C -0.288 177.035 177.300 0.038 0.000 1.244 377 P CA -0.559 62.572 63.100 0.052 0.000 0.801 377 P CB 0.953 32.721 31.700 0.114 0.000 1.006 378 V N 2.632 122.564 119.914 0.029 0.000 2.521 378 V HA 0.071 4.191 4.120 0.000 0.000 0.286 378 V C 0.825 177.003 176.094 0.140 0.000 1.034 378 V CA 0.182 62.524 62.300 0.069 0.000 1.045 378 V CB -0.189 31.662 31.823 0.045 0.000 0.974 378 V HN 0.477 nan 8.190 nan 0.000 0.480 379 K N 6.187 126.722 120.400 0.225 0.000 2.307 379 K HA 0.628 4.948 4.320 0.000 0.000 0.263 379 K C -0.976 175.661 176.600 0.061 0.000 0.973 379 K CA -0.434 55.923 56.287 0.116 0.000 0.846 379 K CB 1.996 34.558 32.500 0.102 0.000 1.100 379 K HN 0.509 nan 8.250 nan 0.000 0.438 380 I N 1.834 122.405 120.570 0.001 0.000 2.378 380 I HA 0.200 4.370 4.170 0.000 0.000 0.291 380 I C -0.317 175.757 176.117 -0.072 0.000 0.992 380 I CA -0.502 60.777 61.300 -0.035 0.000 1.154 380 I CB 1.971 39.954 38.000 -0.029 0.000 1.315 380 I HN 0.476 nan 8.210 nan 0.000 0.448 381 S N 5.039 120.688 115.700 -0.085 0.000 2.473 381 S HA 0.686 5.157 4.470 0.000 0.000 0.307 381 S C -0.514 174.028 174.600 -0.097 0.000 1.094 381 S CA -0.640 57.502 58.200 -0.096 0.000 1.070 381 S CB 2.137 65.278 63.200 -0.097 0.000 1.019 381 S HN 0.290 nan 8.310 nan 0.000 0.480 382 V N 3.423 123.276 119.914 -0.102 0.000 2.709 382 V HA 0.547 4.667 4.120 0.000 0.000 0.308 382 V C -0.639 175.382 176.094 -0.122 0.000 1.062 382 V CA -0.840 61.401 62.300 -0.098 0.000 0.901 382 V CB 2.089 33.859 31.823 -0.088 0.000 1.003 382 V HN 0.811 nan 8.190 nan 0.000 0.425 383 N N 3.421 122.040 118.700 -0.135 0.000 2.399 383 N HA 0.486 5.226 4.740 0.000 0.000 0.280 383 N C 0.122 175.519 175.510 -0.188 0.000 1.008 383 N CA -0.493 52.415 53.050 -0.236 0.000 0.894 383 N CB 1.995 40.264 38.487 -0.364 0.000 1.273 383 N HN 0.621 nan 8.380 nan 0.000 0.486 384 L N 1.983 123.103 121.223 -0.171 0.000 2.529 384 L HA 0.171 4.512 4.340 0.000 0.000 0.223 384 L C 0.124 177.009 176.870 0.025 0.000 1.113 384 L CA -0.067 54.741 54.840 -0.053 0.000 0.861 384 L CB -0.274 41.754 42.059 -0.051 0.000 1.012 384 L HN 0.645 nan 8.230 nan 0.000 0.461 385 H N -0.467 118.580 119.070 -0.039 0.000 2.791 385 H HA -0.168 4.388 4.556 0.000 0.000 0.302 385 H C 1.063 176.374 175.328 -0.028 0.000 1.198 385 H CA 0.618 56.646 56.048 -0.034 0.000 1.145 385 H CB -0.979 28.761 29.762 -0.036 0.000 1.385 385 H HN 0.279 nan 8.280 nan 0.000 0.409 386 I N -1.717 118.868 120.570 0.025 0.000 2.947 386 I HA 0.207 4.377 4.170 0.000 0.000 0.263 386 I C 1.859 177.978 176.117 0.003 0.000 1.130 386 I CA 1.524 62.834 61.300 0.016 0.000 1.448 386 I CB 0.224 38.224 38.000 -0.000 0.000 1.222 386 I HN 0.358 nan 8.210 nan 0.000 0.453 387 G N 0.294 109.084 108.800 -0.017 0.000 2.793 387 G HA2 0.176 4.136 3.960 0.000 0.000 0.248 387 G HA3 0.176 4.136 3.960 0.000 0.000 0.248 387 G C -0.433 174.448 174.900 -0.033 0.000 1.198 387 G CA -0.194 44.895 45.100 -0.018 0.000 0.865 387 G HN 0.015 nan 8.290 nan 0.000 0.534 388 N N 0.364 119.046 118.700 -0.030 0.000 2.214 388 N HA 0.213 4.954 4.740 0.000 0.000 0.214 388 N C 0.749 176.236 175.510 -0.039 0.000 1.132 388 N CA 0.208 53.237 53.050 -0.035 0.000 0.856 388 N CB 1.114 39.586 38.487 -0.024 0.000 1.020 388 N HN 0.588 nan 8.380 nan 0.000 0.509 389 G N 0.038 108.813 108.800 -0.042 0.000 2.406 389 G HA2 0.403 4.363 3.960 0.000 0.000 0.251 389 G HA3 0.403 4.363 3.960 0.000 0.000 0.251 389 G C -0.307 174.559 174.900 -0.056 0.000 1.271 389 G CA 0.273 45.348 45.100 -0.042 0.000 0.859 389 G HN -0.018 nan 8.290 nan 0.000 0.540 390 T N 0.000 114.523 114.554 -0.053 0.000 2.909 390 T HA 0.812 5.162 4.350 0.000 0.000 0.299 390 T C 0.036 174.696 174.700 -0.067 0.000 1.073 390 T CA -0.061 61.999 62.100 -0.066 0.000 0.999 390 T CB 2.267 71.100 68.868 -0.057 0.000 1.098 390 T HN 1.185 nan 8.240 nan 0.000 0.477 391 G N 1.312 110.055 108.800 -0.094 0.000 2.579 391 G HA2 0.597 4.557 3.960 0.000 0.000 0.292 391 G HA3 0.597 4.557 3.960 0.000 0.000 0.292 391 G C -2.080 172.704 174.900 -0.192 0.000 1.484 391 G CA -0.862 44.169 45.100 -0.114 0.000 0.813 391 G HN 0.598 nan 8.290 nan 0.000 0.515 392 K N -0.485 119.743 120.400 -0.286 0.000 2.328 392 K HA 0.857 5.178 4.320 0.000 0.000 0.246 392 K C -0.417 175.766 176.600 -0.695 0.000 0.955 392 K CA -0.678 55.278 56.287 -0.551 0.000 0.817 392 K CB 2.570 34.613 32.500 -0.760 0.000 1.208 392 K HN 0.886 nan 8.250 nan 0.000 0.432 393 A N 1.515 123.848 122.820 -0.812 0.000 2.556 393 A HA 0.735 5.056 4.320 0.000 0.000 0.294 393 A C -1.896 175.284 177.584 -0.673 0.000 1.091 393 A CA -0.761 50.923 52.037 -0.587 0.000 0.704 393 A CB 1.232 20.089 19.000 -0.238 0.000 1.300 393 A HN 0.627 nan 8.150 nan 0.000 0.406 394 W N 0.478 121.766 121.300 -0.021 0.000 2.915 394 W HA 0.633 5.293 4.660 0.000 0.000 0.337 394 W C 0.164 176.676 176.519 -0.012 0.000 1.102 394 W CA -0.232 57.102 57.345 -0.018 0.000 1.224 394 W CB 2.454 31.899 29.460 -0.024 0.000 1.416 394 W HN 1.229 nan 8.180 nan 0.000 0.503 395 G N 0.376 109.296 108.800 0.200 0.000 2.772 395 G HA2 0.674 4.635 3.960 0.000 0.000 0.284 395 G HA3 0.674 4.635 3.960 0.000 0.000 0.284 395 G C -1.294 173.657 174.900 0.084 0.000 1.217 395 G CA -0.294 44.872 45.100 0.110 0.000 0.831 395 G HN 0.832 nan 8.290 nan 0.000 0.523 396 C N -0.378 118.943 119.300 0.035 0.000 3.318 396 C HA 0.798 5.258 4.460 0.000 0.000 0.322 396 C C -0.881 174.101 174.990 -0.015 0.000 1.398 396 C CA -0.602 58.428 59.018 0.019 0.000 1.339 396 C CB 1.344 29.093 27.740 0.015 0.000 1.668 396 C HN 0.983 nan 8.230 nan 0.000 0.462 397 D N 0.815 121.204 120.400 -0.018 0.000 2.360 397 D HA 0.425 5.065 4.640 0.000 0.000 0.242 397 D C -0.618 175.601 176.300 -0.135 0.000 1.184 397 D CA -0.266 53.708 54.000 -0.043 0.000 0.930 397 D CB 0.785 41.598 40.800 0.023 0.000 1.161 397 D HN 0.694 nan 8.370 nan 0.000 0.447 398 L N 0.992 122.108 121.223 -0.178 0.000 2.280 398 L HA 0.468 4.808 4.340 0.000 0.000 0.287 398 L C -0.191 176.424 176.870 -0.424 0.000 1.023 398 L CA -0.015 54.667 54.840 -0.264 0.000 0.819 398 L CB 0.921 42.842 42.059 -0.229 0.000 1.212 398 L HN 0.765 nan 8.230 nan 0.000 0.420 399 T N 0.557 114.810 114.554 -0.501 0.000 2.888 399 T HA 0.377 4.728 4.350 0.000 0.000 0.288 399 T C 0.991 175.448 174.700 -0.405 0.000 1.063 399 T CA -0.337 61.208 62.100 -0.925 0.000 1.010 399 T CB 0.508 68.772 68.868 -1.006 0.000 1.214 399 T HN 0.371 nan 8.240 nan 0.000 0.533 400 Y N 0.449 120.639 120.300 -0.184 0.000 2.207 400 Y HA -0.053 4.497 4.550 0.000 0.000 0.287 400 Y C 2.333 178.212 175.900 -0.035 0.000 1.156 400 Y CA 1.534 59.615 58.100 -0.031 0.000 1.182 400 Y CB -0.682 37.803 38.460 0.041 0.000 0.979 400 Y HN 0.614 nan 8.280 nan 0.000 0.521 401 D N -1.554 118.903 120.400 0.096 0.000 2.219 401 D HA -0.184 4.456 4.640 0.000 0.000 0.205 401 D C 1.921 178.236 176.300 0.025 0.000 0.970 401 D CA 0.788 54.821 54.000 0.055 0.000 0.851 401 D CB -0.549 40.273 40.800 0.037 0.000 0.943 401 D HN 0.394 nan 8.370 nan 0.000 0.488 402 Y N 1.285 121.545 120.300 -0.067 0.000 2.128 402 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 402 Y C 2.151 178.032 175.900 -0.031 0.000 1.154 402 Y CA 1.336 59.402 58.100 -0.056 0.000 1.149 402 Y CB -0.226 38.182 38.460 -0.086 0.000 0.976 402 Y HN -0.187 nan 8.280 nan 0.000 0.505 403 V N 0.658 120.618 119.914 0.076 0.000 2.307 403 V HA -0.279 3.841 4.120 0.000 0.000 0.245 403 V C 2.502 178.550 176.094 -0.076 0.000 1.045 403 V CA 2.211 64.514 62.300 0.005 0.000 1.024 403 V CB -0.743 31.099 31.823 0.033 0.000 0.651 403 V HN 0.331 nan 8.190 nan 0.000 0.449 404 R N -0.078 120.400 120.500 -0.038 0.000 2.083 404 R HA -0.147 4.193 4.340 0.000 0.000 0.237 404 R C 2.285 178.592 176.300 0.013 0.000 1.137 404 R CA 1.911 58.018 56.100 0.010 0.000 0.951 404 R CB -0.333 29.994 30.300 0.045 0.000 0.851 404 R HN 0.461 nan 8.270 nan 0.000 0.434 405 I N 1.029 121.559 120.570 -0.065 0.000 2.226 405 I HA -0.275 3.895 4.170 0.000 0.000 0.245 405 I C 1.615 177.657 176.117 -0.126 0.000 1.100 405 I CA 1.189 62.431 61.300 -0.096 0.000 1.374 405 I CB -0.233 37.678 38.000 -0.148 0.000 1.057 405 I HN 0.240 nan 8.210 nan 0.000 0.413 406 N N 0.407 118.977 118.700 -0.217 0.000 2.373 406 N HA 0.106 4.846 4.740 0.000 0.000 0.181 406 N C 1.327 176.803 175.510 -0.056 0.000 1.082 406 N CA 0.794 53.726 53.050 -0.198 0.000 0.885 406 N CB 0.467 38.708 38.487 -0.410 0.000 0.977 406 N HN 0.251 nan 8.380 nan 0.000 0.462 407 A N -0.052 122.778 122.820 0.015 0.000 2.387 407 A HA 0.456 4.776 4.320 0.000 0.000 0.234 407 A C 1.268 179.001 177.584 0.248 0.000 1.253 407 A CA 0.354 52.477 52.037 0.143 0.000 0.894 407 A CB -0.165 18.917 19.000 0.138 0.000 0.963 407 A HN 0.176 nan 8.150 nan 0.000 0.508 408 G N -1.196 107.688 108.800 0.140 0.000 2.221 408 G HA2 -0.299 3.661 3.960 0.000 0.000 0.265 408 G HA3 -0.299 3.661 3.960 0.000 0.000 0.265 408 G C -0.046 174.900 174.900 0.077 0.000 1.041 408 G CA 0.598 45.742 45.100 0.075 0.000 0.807 408 G HN 0.403 nan 8.290 nan 0.000 0.502 409 Y N 0.000 120.287 120.300 -0.022 0.000 2.660 409 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 409 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 409 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 409 Y HN 0.000 nan 8.280 nan 0.000 0.758