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 1bcs_1_B DATA FIRST_RESID 264 DATA SEQUENCE SYDPCXXTER YSTAYYNRRD VQMALHANVT GAMNYTWATD TINTDAPRSM DATA SEQUENCE LPIYRELIAA GXXXLRIWVF SGDTDAVVPL TATRYSIGAL XXXXXXXXGL DATA SEQUENCE PTTTSWYPWY DQEVGGWSQV YKGLTLVSVR GAGHEVPLHR PRQALVLFQY DATA SEQUENCE FLQGKPMPGQ 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.668 174.600 0.114 0.000 1.055 264 S CA 0.000 58.249 58.200 0.082 0.000 1.107 264 S CB 0.000 63.244 63.200 0.074 0.000 0.593 265 Y N 4.281 124.607 120.300 0.042 0.000 2.511 265 Y HA 0.562 5.112 4.550 0.000 0.000 0.332 265 Y C -0.521 175.404 175.900 0.042 0.000 1.177 265 Y CA 0.110 58.234 58.100 0.041 0.000 1.422 265 Y CB 0.719 39.221 38.460 0.069 0.000 1.271 265 Y HN 0.337 nan 8.280 nan 0.000 0.550 266 D N 8.164 128.098 120.400 -0.777 0.000 2.542 266 D HA 0.286 4.926 4.640 -0.000 0.000 0.252 266 D C -2.360 173.353 176.300 -0.979 0.000 1.222 266 D CA -2.300 51.300 54.000 -0.667 0.000 0.895 266 D CB 2.042 42.721 40.800 -0.202 0.000 1.207 266 D HN 0.390 nan 8.370 nan 0.000 0.558 267 P HA 0.101 nan 4.420 nan 0.000 0.242 267 P C 0.332 177.461 177.300 -0.286 0.000 1.197 267 P CA -0.042 62.766 63.100 -0.487 0.000 0.765 267 P CB 0.024 31.661 31.700 -0.106 0.000 0.936 272 E N 1.408 121.510 120.200 -0.164 0.000 2.204 272 E HA -0.000 4.350 4.350 -0.000 0.000 0.195 272 E C 2.171 178.794 176.600 0.038 0.000 0.990 272 E CA 0.905 57.303 56.400 -0.004 0.000 0.821 272 E CB -0.058 29.653 29.700 0.018 0.000 0.750 272 E HN 0.198 nan 8.360 nan 0.000 0.477 273 R N 0.045 120.489 120.500 -0.093 0.000 2.066 273 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 273 R C 2.021 178.449 176.300 0.214 0.000 1.131 273 R CA 1.284 57.405 56.100 0.035 0.000 0.955 273 R CB -0.896 29.390 30.300 -0.024 0.000 0.851 273 R HN 0.284 nan 8.270 nan 0.000 0.432 274 Y N 0.531 120.873 120.300 0.070 0.000 2.128 274 Y HA -0.103 4.447 4.550 -0.000 0.000 0.284 274 Y C 2.495 178.440 175.900 0.075 0.000 1.154 274 Y CA 0.781 58.908 58.100 0.045 0.000 1.149 274 Y CB -1.180 37.276 38.460 -0.006 0.000 0.976 274 Y HN -0.025 nan 8.280 nan 0.000 0.505 275 S N -0.392 115.485 115.700 0.297 0.000 2.353 275 S HA -0.210 4.260 4.470 -0.000 0.000 0.222 275 S C 2.128 176.949 174.600 0.368 0.000 1.035 275 S CA 2.008 60.396 58.200 0.314 0.000 1.025 275 S CB -0.755 62.706 63.200 0.434 0.000 0.902 275 S HN 0.544 nan 8.310 nan 0.000 0.440 276 T N 2.280 117.131 114.554 0.495 0.000 2.759 276 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 276 T C 2.088 176.976 174.700 0.312 0.000 1.042 276 T CA 1.253 63.704 62.100 0.584 0.000 1.140 276 T CB -0.514 68.624 68.868 0.450 0.000 0.864 276 T HN 0.475 nan 8.240 nan 0.000 0.455 277 A N 0.377 123.330 122.820 0.222 0.000 1.877 277 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 277 A C 2.100 179.709 177.584 0.042 0.000 1.186 277 A CA 1.500 53.615 52.037 0.130 0.000 0.620 277 A CB -1.076 18.000 19.000 0.127 0.000 0.822 277 A HN 0.560 nan 8.150 nan 0.000 0.443 278 Y N -1.020 119.186 120.300 -0.157 0.000 2.145 278 Y HA -0.248 4.302 4.550 0.000 0.000 0.286 278 Y C 2.144 177.724 175.900 -0.533 0.000 1.145 278 Y CA 2.121 59.999 58.100 -0.369 0.000 1.148 278 Y CB -0.388 37.770 38.460 -0.503 0.000 0.981 278 Y HN 0.388 nan 8.280 nan 0.000 0.507 279 Y N -0.060 120.045 120.300 -0.325 0.000 2.509 279 Y HA -0.119 4.431 4.550 -0.000 0.000 0.293 279 Y C 1.963 177.572 175.900 -0.484 0.000 1.133 279 Y CA 1.063 58.750 58.100 -0.688 0.000 1.283 279 Y CB -0.437 36.975 38.460 -1.746 0.000 1.001 279 Y HN 0.231 nan 8.280 nan 0.000 0.555 280 N N 0.314 118.938 118.700 -0.126 0.000 2.461 280 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 280 N C 0.123 175.574 175.510 -0.100 0.000 1.134 280 N CA 0.196 53.240 53.050 -0.010 0.000 0.878 280 N CB 0.123 38.684 38.487 0.124 0.000 0.972 280 N HN 0.268 nan 8.380 nan 0.000 0.456 281 R N 1.031 121.397 120.500 -0.224 0.000 2.537 281 R HA 0.090 4.430 4.340 -0.000 0.000 0.280 281 R C 1.322 177.493 176.300 -0.215 0.000 1.058 281 R CA -0.111 55.843 56.100 -0.243 0.000 1.057 281 R CB 0.953 31.014 30.300 -0.397 0.000 0.973 281 R HN -0.035 nan 8.270 nan 0.000 0.438 282 R N 1.508 121.918 120.500 -0.149 0.000 2.073 282 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 282 R C 1.699 177.921 176.300 -0.129 0.000 1.134 282 R CA 2.027 58.058 56.100 -0.115 0.000 0.952 282 R CB -0.929 29.326 30.300 -0.075 0.000 0.850 282 R HN 0.863 nan 8.270 nan 0.000 0.433 283 D N 0.700 121.009 120.400 -0.152 0.000 2.144 283 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 283 D C 1.924 178.104 176.300 -0.199 0.000 0.984 283 D CA 1.504 55.412 54.000 -0.152 0.000 0.834 283 D CB -0.873 39.841 40.800 -0.143 0.000 0.955 283 D HN 0.340 nan 8.370 nan 0.000 0.465 284 V N 0.121 119.848 119.914 -0.312 0.000 2.358 284 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 284 V C 2.211 178.174 176.094 -0.217 0.000 1.047 284 V CA 1.832 63.911 62.300 -0.368 0.000 1.035 284 V CB -0.627 30.730 31.823 -0.778 0.000 0.658 284 V HN 0.143 nan 8.190 nan 0.000 0.452 285 Q N -0.431 119.260 119.800 -0.181 0.000 2.170 285 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 285 Q C 2.295 178.241 176.000 -0.090 0.000 0.976 285 Q CA 2.105 57.844 55.803 -0.106 0.000 0.858 285 Q CB -0.297 28.392 28.738 -0.081 0.000 0.907 285 Q HN 0.658 nan 8.270 nan 0.000 0.433 286 M N 0.407 119.950 119.600 -0.095 0.000 2.059 286 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 286 M C 2.484 178.723 176.300 -0.101 0.000 1.072 286 M CA 1.625 56.887 55.300 -0.064 0.000 1.117 286 M CB -0.535 32.033 32.600 -0.052 0.000 1.320 286 M HN 0.238 nan 8.290 nan 0.000 0.408 287 A N 0.261 122.998 122.820 -0.139 0.000 1.986 287 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 287 A C 2.084 179.429 177.584 -0.399 0.000 1.171 287 A CA 1.509 53.433 52.037 -0.190 0.000 0.640 287 A CB -0.934 17.986 19.000 -0.133 0.000 0.811 287 A HN 0.501 nan 8.150 nan 0.000 0.451 288 L N -2.575 118.462 121.223 -0.309 0.000 2.418 288 L HA 0.037 4.377 4.340 -0.000 0.000 0.218 288 L C 0.280 176.942 176.870 -0.345 0.000 1.125 288 L CA 0.643 55.296 54.840 -0.311 0.000 0.835 288 L CB -0.433 41.574 42.059 -0.086 0.000 0.953 288 L HN 0.754 nan 8.230 nan 0.000 0.454 289 H N -2.095 116.978 119.070 0.006 0.000 2.931 289 H HA -0.099 4.457 4.556 -0.000 0.000 0.290 289 H C 0.111 175.445 175.328 0.010 0.000 1.264 289 H CA 0.109 56.160 56.048 0.006 0.000 1.140 289 H CB -1.763 28.006 29.762 0.011 0.000 1.343 289 H HN 0.417 nan 8.280 nan 0.000 0.403 290 A N 0.863 123.715 122.820 0.054 0.000 2.337 290 A HA 0.561 4.881 4.320 -0.000 0.000 0.329 290 A C 0.876 178.476 177.584 0.026 0.000 1.146 290 A CA -0.057 52.008 52.037 0.047 0.000 0.800 290 A CB 0.771 19.789 19.000 0.030 0.000 1.220 290 A HN 0.610 nan 8.150 nan 0.000 0.472 291 N N -0.260 118.457 118.700 0.028 0.000 2.714 291 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 291 N C 0.788 176.302 175.510 0.006 0.000 1.024 291 N CA 1.320 54.373 53.050 0.004 0.000 0.726 291 N CB -1.560 36.911 38.487 -0.027 0.000 0.908 291 N HN 1.447 nan 8.380 nan 0.000 0.542 292 V N 0.087 120.016 119.914 0.025 0.000 2.226 292 V HA -0.391 3.729 4.120 -0.000 0.000 0.254 292 V C 2.386 178.487 176.094 0.012 0.000 1.065 292 V CA 2.989 65.305 62.300 0.027 0.000 1.039 292 V CB -1.432 nan 31.823 nan 0.000 0.653 292 V HN 0.860 nan 8.190 nan 0.000 0.450 293 T N -2.924 111.636 114.554 0.010 0.000 3.169 293 T HA 0.411 4.761 4.350 -0.000 0.000 0.250 293 T C 1.573 176.272 174.700 -0.002 0.000 1.111 293 T CA 1.056 63.159 62.100 0.005 0.000 1.010 293 T CB -0.057 68.817 68.868 0.010 0.000 0.984 293 T HN 2.339 nan 8.240 nan 0.000 0.537 294 G N 0.860 109.653 108.800 -0.011 0.000 2.175 294 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 294 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 294 G C 1.050 175.935 174.900 -0.024 0.000 0.979 294 G CA 0.077 45.163 45.100 -0.023 0.000 0.663 294 G HN 1.169 nan 8.290 nan 0.000 0.533 295 A N -0.516 122.298 122.820 -0.011 0.000 2.209 295 A HA 0.504 4.824 4.320 -0.000 0.000 0.212 295 A C 1.453 179.041 177.584 0.006 0.000 1.158 295 A CA 1.023 53.064 52.037 0.007 0.000 0.742 295 A CB -0.124 18.890 19.000 0.024 0.000 0.790 295 A HN 0.591 nan 8.150 nan 0.000 0.472 296 M N 2.542 122.097 119.600 -0.075 0.000 2.383 296 M HA 0.091 4.571 4.480 -0.000 0.000 0.337 296 M C -0.366 175.740 176.300 -0.324 0.000 1.422 296 M CA -0.396 54.754 55.300 -0.250 0.000 1.333 296 M CB 0.093 32.439 32.600 -0.423 0.000 1.488 296 M HN 0.408 nan 8.290 nan 0.000 0.454 297 N N 4.378 123.064 118.700 -0.023 0.000 3.301 297 N HA 0.207 4.947 4.740 -0.000 0.000 0.289 297 N C -1.539 174.102 175.510 0.219 0.000 1.343 297 N CA -0.260 52.821 53.050 0.052 0.000 1.136 297 N CB -0.327 38.217 38.487 0.096 0.000 1.402 297 N HN 0.540 nan 8.380 nan 0.000 0.516 298 Y N -3.436 116.891 120.300 0.047 0.000 2.604 298 Y HA 0.507 5.057 4.550 -0.000 0.000 0.331 298 Y C -0.413 175.532 175.900 0.074 0.000 1.158 298 Y CA -1.382 56.745 58.100 0.045 0.000 1.056 298 Y CB 0.199 38.676 38.460 0.027 0.000 1.330 298 Y HN -0.109 nan 8.280 nan 0.000 0.457 299 T N 1.887 116.576 114.554 0.226 0.000 2.930 299 T HA 0.006 4.356 4.350 -0.000 0.000 0.306 299 T C -0.593 174.270 174.700 0.271 0.000 1.045 299 T CA -0.043 62.169 62.100 0.188 0.000 1.134 299 T CB 0.291 69.263 68.868 0.173 0.000 0.961 299 T HN 0.673 nan 8.240 nan 0.000 0.545 300 W N 2.727 124.064 121.300 0.061 0.000 2.210 300 W HA 0.452 5.112 4.660 -0.000 0.000 0.330 300 W C -0.159 176.434 176.519 0.124 0.000 1.334 300 W CA -0.293 57.110 57.345 0.096 0.000 1.227 300 W CB 0.067 29.580 29.460 0.088 0.000 1.178 300 W HN 0.741 nan 8.180 nan 0.000 0.560 301 A N 3.472 125.896 122.820 -0.660 0.000 2.469 301 A HA 0.442 4.762 4.320 -0.000 0.000 0.299 301 A C 0.841 177.663 177.584 -1.270 0.000 1.098 301 A CA -0.022 51.639 52.037 -0.627 0.000 0.737 301 A CB 1.028 19.867 19.000 -0.269 0.000 1.312 301 A HN 0.854 nan 8.150 nan 0.000 0.414 302 T N -2.145 111.953 114.554 -0.760 0.000 2.929 302 T HA -0.091 4.259 4.350 -0.000 0.000 0.271 302 T C 0.567 175.058 174.700 -0.348 0.000 1.085 302 T CA 2.155 63.943 62.100 -0.519 0.000 1.125 302 T CB -0.288 68.507 68.868 -0.121 0.000 0.874 302 T HN 0.762 nan 8.240 nan 0.000 0.494 303 D N -1.559 118.790 120.400 -0.085 0.000 2.186 303 D HA 0.066 4.706 4.640 -0.000 0.000 0.316 303 D C 1.694 177.957 176.300 -0.062 0.000 1.071 303 D CA 0.275 54.236 54.000 -0.064 0.000 0.869 303 D CB -0.675 40.092 40.800 -0.056 0.000 1.623 303 D HN 0.288 nan 8.370 nan 0.000 0.531 304 T N 1.248 115.757 114.554 -0.075 0.000 2.701 304 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 304 T C 2.059 176.722 174.700 -0.061 0.000 1.040 304 T CA 1.110 63.168 62.100 -0.069 0.000 1.147 304 T CB -0.186 68.629 68.868 -0.088 0.000 0.865 304 T HN 0.092 nan 8.240 nan 0.000 0.426 305 I N 1.725 122.255 120.570 -0.067 0.000 2.394 305 I HA -0.157 4.013 4.170 -0.000 0.000 0.251 305 I C 2.656 178.747 176.117 -0.042 0.000 1.136 305 I CA 0.796 62.064 61.300 -0.053 0.000 1.425 305 I CB -0.351 37.616 38.000 -0.055 0.000 1.079 305 I HN 0.320 nan 8.210 nan 0.000 0.425 306 N N 0.876 119.548 118.700 -0.046 0.000 2.104 306 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 306 N C 1.014 176.506 175.510 -0.031 0.000 1.024 306 N CA 1.864 54.892 53.050 -0.037 0.000 0.853 306 N CB 0.001 38.464 38.487 -0.040 0.000 1.008 306 N HN 0.335 nan 8.380 nan 0.000 0.424 307 T N 1.037 115.570 114.554 -0.035 0.000 4.058 307 T HA 0.041 4.391 4.350 -0.000 0.000 0.252 307 T C -0.032 174.652 174.700 -0.027 0.000 1.264 307 T CA -0.830 61.252 62.100 -0.029 0.000 1.094 307 T CB -0.801 68.049 68.868 -0.030 0.000 1.316 307 T HN 0.180 nan 8.240 nan 0.000 0.872 308 D N 1.160 121.559 120.400 -0.002 0.000 2.601 308 D HA 0.109 4.749 4.640 -0.000 0.000 0.229 308 D C -0.077 176.225 176.300 0.003 0.000 1.140 308 D CA -0.097 53.903 54.000 0.001 0.000 0.862 308 D CB 0.364 41.165 40.800 0.002 0.000 1.192 308 D HN 0.641 nan 8.370 nan 0.000 0.480 309 A N 2.948 125.771 122.820 0.004 0.000 2.664 309 A HA 0.378 4.698 4.320 -0.000 0.000 0.300 309 A C -2.542 175.047 177.584 0.008 0.000 1.210 309 A CA -1.202 50.839 52.037 0.007 0.000 0.863 309 A CB 0.144 19.147 19.000 0.005 0.000 1.464 309 A HN 0.497 nan 8.150 nan 0.000 0.438 310 P HA 0.072 nan 4.420 nan 0.000 0.268 310 P C 0.883 178.190 177.300 0.012 0.000 1.189 310 P CA -0.080 63.027 63.100 0.013 0.000 0.771 310 P CB 0.620 32.332 31.700 0.020 0.000 0.822 311 R N -0.042 120.462 120.500 0.007 0.000 2.119 311 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 311 R C 0.849 177.151 176.300 0.003 0.000 1.088 311 R CA 0.822 56.924 56.100 0.002 0.000 0.984 311 R CB 0.020 30.318 30.300 -0.005 0.000 0.884 311 R HN 0.495 nan 8.270 nan 0.000 0.447 312 S N -0.513 115.193 115.700 0.010 0.000 2.521 312 S HA 0.302 4.772 4.470 -0.000 0.000 0.295 312 S C 0.515 175.141 174.600 0.043 0.000 1.098 312 S CA -0.703 57.504 58.200 0.011 0.000 0.999 312 S CB 1.367 64.567 63.200 -0.001 0.000 1.034 312 S HN -0.044 nan 8.310 nan 0.000 0.483 313 M N 4.482 124.122 119.600 0.067 0.000 2.441 313 M HA 0.211 4.691 4.480 -0.000 0.000 0.244 313 M C 1.395 177.847 176.300 0.253 0.000 1.122 313 M CA 0.409 55.813 55.300 0.172 0.000 1.041 313 M CB -0.989 31.786 32.600 0.292 0.000 1.438 313 M HN 0.670 nan 8.290 nan 0.000 0.484 314 L N 0.517 121.789 121.223 0.082 0.000 2.043 314 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 314 L C -0.446 176.510 176.870 0.143 0.000 1.075 314 L CA 1.641 56.511 54.840 0.049 0.000 0.752 314 L CB -2.239 39.789 42.059 -0.051 0.000 0.891 314 L HN 0.183 nan 8.230 nan 0.000 0.432 315 P HA -0.153 nan 4.420 nan 0.000 0.216 315 P C 1.849 179.214 177.300 0.110 0.000 1.153 315 P CA 1.445 64.598 63.100 0.088 0.000 0.848 315 P CB 0.035 31.769 31.700 0.057 0.000 0.787 316 I N -2.612 118.036 120.570 0.131 0.000 2.286 316 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 316 I C 2.238 178.407 176.117 0.086 0.000 1.115 316 I CA 1.521 62.871 61.300 0.084 0.000 1.392 316 I CB -0.727 37.301 38.000 0.047 0.000 1.065 316 I HN -0.085 nan 8.210 nan 0.000 0.418 317 Y N 1.167 121.482 120.300 0.025 0.000 2.181 317 Y HA -0.193 4.357 4.550 -0.000 0.000 0.288 317 Y C 2.771 178.690 175.900 0.031 0.000 1.146 317 Y CA 1.449 59.568 58.100 0.031 0.000 1.164 317 Y CB -0.413 38.060 38.460 0.021 0.000 0.982 317 Y HN 0.003 nan 8.280 nan 0.000 0.515 318 R N -0.110 120.508 120.500 0.196 0.000 2.091 318 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 318 R C 2.211 178.560 176.300 0.082 0.000 1.136 318 R CA 1.726 57.895 56.100 0.115 0.000 0.959 318 R CB -0.417 29.931 30.300 0.080 0.000 0.856 318 R HN 0.452 nan 8.270 nan 0.000 0.437 319 E N 1.133 121.374 120.200 0.068 0.000 2.058 319 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 319 E C 1.896 178.518 176.600 0.036 0.000 0.997 319 E CA 1.150 57.576 56.400 0.044 0.000 0.801 319 E CB 0.007 29.728 29.700 0.034 0.000 0.746 319 E HN 0.295 nan 8.360 nan 0.000 0.450 320 L N 0.384 121.622 121.223 0.025 0.000 2.217 320 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 320 L C 2.462 179.355 176.870 0.039 0.000 1.107 320 L CA 0.342 55.190 54.840 0.014 0.000 0.783 320 L CB -0.203 41.838 42.059 -0.030 0.000 0.919 320 L HN 0.220 nan 8.230 nan 0.000 0.442 321 I N 0.253 120.860 120.570 0.063 0.000 2.286 321 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 321 I C 2.792 178.951 176.117 0.069 0.000 1.104 321 I CA 1.110 62.461 61.300 0.085 0.000 1.397 321 I CB -0.249 37.817 38.000 0.111 0.000 1.072 321 I HN 0.174 nan 8.210 nan 0.000 0.417 322 A N 0.554 123.410 122.820 0.060 0.000 1.933 322 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 322 A C 2.355 179.964 177.584 0.041 0.000 1.175 322 A CA 1.638 53.704 52.037 0.049 0.000 0.628 322 A CB -0.750 18.275 19.000 0.042 0.000 0.814 322 A HN 0.424 nan 8.150 nan 0.000 0.444 323 A N -1.191 121.650 122.820 0.036 0.000 2.239 323 A HA 0.430 4.750 4.320 -0.000 0.000 0.209 323 A C 1.515 179.119 177.584 0.032 0.000 1.171 323 A CA 1.315 53.370 52.037 0.029 0.000 0.768 323 A CB -1.388 17.626 19.000 0.023 0.000 0.790 323 A HN 2.139 nan 8.150 nan 0.000 0.478 329 R N 1.556 122.116 120.500 0.100 0.000 2.298 329 R HA 0.694 5.034 4.340 -0.000 0.000 0.310 329 R C -1.292 175.195 176.300 0.312 0.000 1.068 329 R CA 0.072 56.284 56.100 0.187 0.000 0.957 329 R CB 0.513 30.847 30.300 0.057 0.000 1.003 329 R HN 0.488 nan 8.270 nan 0.000 0.454 330 I N 5.035 125.864 120.570 0.432 0.000 2.478 330 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 330 I C -1.218 175.294 176.117 0.657 0.000 1.042 330 I CA -0.647 60.919 61.300 0.442 0.000 1.067 330 I CB 1.423 39.575 38.000 0.254 0.000 1.233 330 I HN 0.555 nan 8.210 nan 0.000 0.431 331 W N 5.416 126.856 121.300 0.234 0.000 2.785 331 W HA 0.671 5.331 4.660 -0.000 0.000 0.333 331 W C -1.002 175.606 176.519 0.147 0.000 1.062 331 W CA -0.842 56.618 57.345 0.191 0.000 1.233 331 W CB 1.890 31.447 29.460 0.163 0.000 1.413 331 W HN -0.043 nan 8.180 nan 0.000 0.489 332 V N 5.142 125.270 119.914 0.357 0.000 2.540 332 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 332 V C -0.539 175.729 176.094 0.291 0.000 1.035 332 V CA -0.888 61.565 62.300 0.254 0.000 0.873 332 V CB 0.977 32.910 31.823 0.183 0.000 0.992 332 V HN 0.315 nan 8.190 nan 0.000 0.428 333 F N 2.007 122.013 119.950 0.094 0.000 2.640 333 F HA 0.934 5.461 4.527 0.000 0.000 0.324 333 F C -0.344 175.500 175.800 0.074 0.000 1.077 333 F CA -1.139 56.912 58.000 0.085 0.000 0.965 333 F CB 2.195 41.249 39.000 0.090 0.000 1.351 333 F HN 0.389 nan 8.300 nan 0.000 0.487 334 S N 0.439 116.308 115.700 0.283 0.000 2.626 334 S HA 0.561 5.031 4.470 -0.000 0.000 0.275 334 S C -0.680 174.064 174.600 0.240 0.000 1.175 334 S CA -0.253 58.032 58.200 0.143 0.000 0.982 334 S CB 0.790 64.054 63.200 0.108 0.000 1.093 334 S HN 1.422 nan 8.310 nan 0.000 0.472 335 G N 2.821 111.740 108.800 0.198 0.000 2.367 335 G HA2 0.291 4.251 3.960 -0.000 0.000 0.280 335 G HA3 0.291 4.251 3.960 -0.000 0.000 0.280 335 G C 0.677 175.646 174.900 0.114 0.000 1.175 335 G CA -0.155 45.050 45.100 0.174 0.000 1.001 335 G HN 0.849 nan 8.290 nan 0.000 0.437 336 D N 0.898 121.369 120.400 0.119 0.000 2.378 336 D HA -0.122 4.518 4.640 -0.000 0.000 0.227 336 D C 1.694 178.016 176.300 0.037 0.000 1.012 336 D CA 0.950 55.004 54.000 0.090 0.000 0.905 336 D CB -0.038 40.838 40.800 0.127 0.000 0.895 336 D HN 0.369 nan 8.370 nan 0.000 0.532 337 T N -3.685 110.873 114.554 0.006 0.000 3.174 337 T HA 0.128 4.478 4.350 -0.000 0.000 0.269 337 T C 0.051 174.725 174.700 -0.043 0.000 1.017 337 T CA -0.710 61.368 62.100 -0.036 0.000 0.899 337 T CB -0.037 68.785 68.868 -0.076 0.000 1.077 337 T HN -0.054 nan 8.240 nan 0.000 0.552 338 D N 0.999 121.400 120.400 0.002 0.000 2.256 338 D HA 0.597 5.237 4.640 -0.000 0.000 0.250 338 D C 0.781 177.099 176.300 0.031 0.000 1.093 338 D CA -0.406 53.616 54.000 0.037 0.000 0.882 338 D CB 1.394 42.273 40.800 0.131 0.000 1.185 338 D HN 0.160 nan 8.370 nan 0.000 0.437 339 A N 2.892 125.720 122.820 0.014 0.000 2.431 339 A HA 0.185 4.505 4.320 -0.000 0.000 0.239 339 A C 1.698 179.288 177.584 0.009 0.000 1.230 339 A CA -0.087 51.954 52.037 0.007 0.000 0.928 339 A CB 0.166 19.160 19.000 -0.010 0.000 1.006 339 A HN 0.454 nan 8.150 nan 0.000 0.520 340 V N -0.455 119.465 119.914 0.009 0.000 2.346 340 V HA -0.062 4.058 4.120 -0.000 0.000 0.244 340 V C 0.878 176.998 176.094 0.043 0.000 1.037 340 V CA 1.679 63.968 62.300 -0.018 0.000 1.029 340 V CB 0.011 31.736 31.823 -0.162 0.000 0.663 340 V HN 0.232 nan 8.190 nan 0.000 0.454 341 V N 2.760 122.746 119.914 0.120 0.000 2.384 341 V HA 0.322 4.442 4.120 -0.000 0.000 0.257 341 V C -2.420 173.718 176.094 0.073 0.000 0.969 341 V CA -1.342 61.015 62.300 0.095 0.000 0.910 341 V CB 0.657 32.547 31.823 0.112 0.000 1.150 341 V HN 0.371 nan 8.190 nan 0.000 0.481 342 P HA 0.155 nan 4.420 nan 0.000 0.274 342 P C 1.067 178.385 177.300 0.030 0.000 1.237 342 P CA -0.408 62.716 63.100 0.041 0.000 0.793 342 P CB 1.642 33.359 31.700 0.028 0.000 0.977 343 L N 2.582 123.824 121.223 0.032 0.000 2.064 343 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 343 L C 2.024 178.888 176.870 -0.009 0.000 1.077 343 L CA 2.558 57.419 54.840 0.036 0.000 0.766 343 L CB -1.867 40.222 42.059 0.050 0.000 0.890 343 L HN 0.395 nan 8.230 nan 0.000 0.435 344 T N -0.236 114.297 114.554 -0.035 0.000 2.788 344 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 344 T C 1.938 176.636 174.700 -0.004 0.000 1.044 344 T CA 1.234 63.279 62.100 -0.092 0.000 1.139 344 T CB -0.604 68.226 68.868 -0.064 0.000 0.867 344 T HN 0.564 nan 8.240 nan 0.000 0.454 345 A N 1.603 124.460 122.820 0.062 0.000 1.883 345 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 345 A C 2.577 180.197 177.584 0.060 0.000 1.186 345 A CA 2.167 54.262 52.037 0.096 0.000 0.624 345 A CB -1.350 17.681 19.000 0.053 0.000 0.822 345 A HN 0.467 nan 8.150 nan 0.000 0.444 346 T N -0.381 114.185 114.554 0.019 0.000 2.746 346 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 346 T C 2.052 176.746 174.700 -0.010 0.000 1.039 346 T CA 1.480 63.581 62.100 0.002 0.000 1.142 346 T CB -0.254 68.621 68.868 0.011 0.000 0.866 346 T HN 0.494 nan 8.240 nan 0.000 0.444 347 R N -0.195 120.279 120.500 -0.043 0.000 2.091 347 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 347 R C 2.315 178.548 176.300 -0.112 0.000 1.136 347 R CA 1.484 57.518 56.100 -0.110 0.000 0.959 347 R CB -0.470 29.669 30.300 -0.268 0.000 0.856 347 R HN 0.415 nan 8.270 nan 0.000 0.437 348 Y N 0.654 120.917 120.300 -0.061 0.000 2.200 348 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 348 Y C 2.734 178.582 175.900 -0.086 0.000 1.137 348 Y CA 1.090 59.148 58.100 -0.070 0.000 1.163 348 Y CB -0.442 37.980 38.460 -0.063 0.000 0.988 348 Y HN -0.017 nan 8.280 nan 0.000 0.518 349 S N -0.186 115.551 115.700 0.061 0.000 2.356 349 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 349 S C 1.980 176.506 174.600 -0.123 0.000 1.032 349 S CA 1.229 59.402 58.200 -0.045 0.000 1.005 349 S CB -0.341 62.814 63.200 -0.076 0.000 0.867 349 S HN 0.251 nan 8.310 nan 0.000 0.449 350 I N 1.748 122.235 120.570 -0.138 0.000 2.394 350 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 350 I C 2.635 178.629 176.117 -0.204 0.000 1.136 350 I CA 1.179 62.350 61.300 -0.215 0.000 1.425 350 I CB -2.029 35.853 38.000 -0.198 0.000 1.079 350 I HN 0.334 nan 8.210 nan 0.000 0.425 351 G N 0.963 109.697 108.800 -0.110 0.000 2.442 351 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 351 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 351 G C 1.814 176.680 174.900 -0.057 0.000 1.141 351 G CA 0.900 45.960 45.100 -0.066 0.000 0.763 351 G HN 0.482 nan 8.290 nan 0.000 0.554 352 A N -0.072 122.718 122.820 -0.050 0.000 2.131 352 A HA 0.217 4.537 4.320 -0.000 0.000 0.220 352 A C 1.511 179.052 177.584 -0.070 0.000 1.158 352 A CA 0.466 52.472 52.037 -0.051 0.000 0.665 352 A CB -0.237 18.728 19.000 -0.059 0.000 0.795 352 A HN 0.376 nan 8.150 nan 0.000 0.460 363 L N 0.736 121.931 121.223 -0.045 0.000 2.466 363 L HA 0.512 4.852 4.340 -0.000 0.000 0.257 363 L C -1.838 175.144 176.870 0.186 0.000 1.189 363 L CA -2.005 52.865 54.840 0.050 0.000 0.813 363 L CB 0.275 42.352 42.059 0.031 0.000 1.118 363 L HN -0.093 nan 8.230 nan 0.000 0.471 364 P HA 0.192 nan 4.420 nan 0.000 0.277 364 P C -0.844 176.617 177.300 0.269 0.000 1.240 364 P CA -0.402 62.815 63.100 0.195 0.000 0.798 364 P CB 0.794 32.568 31.700 0.123 0.000 0.979 365 T N 1.470 116.119 114.554 0.158 0.000 2.767 365 T HA 0.253 4.603 4.350 -0.000 0.000 0.288 365 T C 1.160 175.854 174.700 -0.011 0.000 0.963 365 T CA 0.144 62.244 62.100 -0.000 0.000 1.019 365 T CB 0.613 69.457 68.868 -0.040 0.000 0.923 365 T HN 0.287 nan 8.240 nan 0.000 0.468 366 T N 2.246 116.767 114.554 -0.054 0.000 3.021 366 T HA 0.126 4.476 4.350 -0.000 0.000 0.245 366 T C 0.538 175.215 174.700 -0.038 0.000 1.028 366 T CA 0.543 62.630 62.100 -0.022 0.000 1.139 366 T CB 0.415 69.278 68.868 -0.008 0.000 0.884 366 T HN 0.570 nan 8.240 nan 0.000 0.457 367 T N 1.624 116.136 114.554 -0.070 0.000 2.965 367 T HA 0.423 4.773 4.350 -0.000 0.000 0.306 367 T C -0.459 174.249 174.700 0.014 0.000 0.991 367 T CA -0.472 61.615 62.100 -0.021 0.000 1.001 367 T CB 1.818 70.678 68.868 -0.013 0.000 0.984 367 T HN 0.021 nan 8.240 nan 0.000 0.446 368 S N 2.741 118.477 115.700 0.059 0.000 2.568 368 S HA 0.096 4.566 4.470 -0.000 0.000 0.282 368 S C 0.266 175.038 174.600 0.287 0.000 1.338 368 S CA -0.556 57.721 58.200 0.129 0.000 1.045 368 S CB 0.228 63.506 63.200 0.131 0.000 0.873 368 S HN 0.668 nan 8.310 nan 0.000 0.516 369 W N 6.177 127.515 121.300 0.064 0.000 2.568 369 W HA -0.054 4.606 4.660 -0.000 0.000 0.343 369 W C -0.864 175.797 176.519 0.238 0.000 1.097 369 W CA 0.538 57.937 57.345 0.090 0.000 1.171 369 W CB -0.452 29.029 29.460 0.034 0.000 1.142 369 W HN 0.672 nan 8.180 nan 0.000 0.569 370 Y N 4.889 125.147 120.300 -0.070 0.000 2.562 370 Y HA 0.641 5.191 4.550 0.000 0.000 0.345 370 Y C -2.688 173.184 175.900 -0.048 0.000 1.045 370 Y CA -3.635 54.499 58.100 0.058 0.000 1.028 370 Y CB 0.891 39.375 38.460 0.041 0.000 1.297 370 Y HN 0.045 nan 8.280 nan 0.000 0.463 371 P HA 0.095 nan 4.420 nan 0.000 0.281 371 P C -0.941 176.149 177.300 -0.350 0.000 1.252 371 P CA 0.157 62.873 63.100 -0.640 0.000 0.778 371 P CB 0.442 31.893 31.700 -0.416 0.000 0.895 372 W N 3.850 124.722 121.300 -0.714 0.000 2.627 372 W HA 0.540 5.200 4.660 -0.000 0.000 0.339 372 W C -1.946 174.242 176.519 -0.552 0.000 1.058 372 W CA -1.076 56.057 57.345 -0.354 0.000 1.223 372 W CB 0.304 29.552 29.460 -0.352 0.000 1.389 372 W HN 0.278 nan 8.180 nan 0.000 0.541 373 Y N 1.526 121.866 120.300 0.067 0.000 2.446 373 Y HA 0.157 4.707 4.550 0.000 0.000 0.338 373 Y C 0.576 176.532 175.900 0.093 0.000 1.055 373 Y CA -0.259 57.790 58.100 -0.085 0.000 1.101 373 Y CB 1.962 40.397 38.460 -0.042 0.000 1.221 373 Y HN 0.475 nan 8.280 nan 0.000 0.460 374 D N 1.097 121.559 120.400 0.103 0.000 2.535 374 D HA 0.059 4.699 4.640 -0.000 0.000 0.229 374 D C 1.568 177.939 176.300 0.119 0.000 1.238 374 D CA 0.545 54.647 54.000 0.169 0.000 0.824 374 D CB 0.196 41.081 40.800 0.141 0.000 1.045 374 D HN 0.751 nan 8.370 nan 0.000 0.500 375 Q N 0.567 120.419 119.800 0.086 0.000 2.540 375 Q HA -0.201 4.139 4.340 -0.000 0.000 0.218 375 Q C 0.678 176.788 176.000 0.183 0.000 0.990 375 Q CA 1.838 57.697 55.803 0.092 0.000 0.908 375 Q CB -1.254 27.502 28.738 0.030 0.000 0.937 375 Q HN 0.774 nan 8.270 nan 0.000 0.499 376 E N -1.703 118.561 120.200 0.107 0.000 2.214 376 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 376 E C -0.892 175.516 176.600 -0.319 0.000 0.977 376 E CA -0.888 55.491 56.400 -0.036 0.000 0.827 376 E CB 2.010 31.651 29.700 -0.098 0.000 1.130 376 E HN 0.020 nan 8.360 nan 0.000 0.394 377 V N 3.702 123.240 119.914 -0.627 0.000 2.450 377 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 377 V C 1.215 176.633 176.094 -1.126 0.000 1.019 377 V CA 0.955 62.522 62.300 -1.222 0.000 1.062 377 V CB 0.803 31.951 31.823 -1.125 0.000 0.979 377 V HN 0.993 nan 8.190 nan 0.000 0.477 378 G N 3.072 110.897 108.800 -1.625 0.000 2.683 378 G HA2 0.520 4.480 3.960 -0.000 0.000 0.213 378 G HA3 0.520 4.480 3.960 -0.000 0.000 0.213 378 G C 0.576 174.524 174.900 -1.587 0.000 1.142 378 G CA 0.681 44.713 45.100 -1.780 0.000 0.793 378 G HN 1.213 nan 8.290 nan 0.000 0.534 379 G N -1.951 105.679 108.800 -1.949 0.000 2.351 379 G HA2 0.307 4.267 3.960 -0.000 0.000 0.279 379 G HA3 0.307 4.267 3.960 -0.000 0.000 0.279 379 G C -1.651 172.442 174.900 -1.344 0.000 1.297 379 G CA -0.875 43.605 45.100 -1.034 0.000 0.886 379 G HN 0.072 nan 8.290 nan 0.000 0.493 380 W N -0.584 120.484 121.300 -0.387 0.000 2.929 380 W HA 0.799 5.459 4.660 -0.000 0.000 0.345 380 W C -0.002 176.074 176.519 -0.739 0.000 1.151 380 W CA -0.223 56.723 57.345 -0.664 0.000 1.111 380 W CB 2.020 30.832 29.460 -1.079 0.000 1.449 380 W HN 0.915 nan 8.180 nan 0.000 0.572 381 S N 0.507 115.616 115.700 -0.984 0.000 2.547 381 S HA 0.378 4.848 4.470 -0.000 0.000 0.270 381 S C -1.761 172.363 174.600 -0.794 0.000 1.150 381 S CA -0.502 57.169 58.200 -0.882 0.000 0.850 381 S CB 2.164 64.921 63.200 -0.738 0.000 1.118 381 S HN 0.455 nan 8.310 nan 0.000 0.461 382 Q N 2.475 122.034 119.800 -0.402 0.000 2.305 382 Q HA 0.688 5.028 4.340 -0.000 0.000 0.271 382 Q C -1.923 173.901 176.000 -0.293 0.000 1.046 382 Q CA -0.710 54.973 55.803 -0.200 0.000 0.798 382 Q CB 1.987 30.724 28.738 -0.002 0.000 1.286 382 Q HN 0.582 nan 8.270 nan 0.000 0.435 383 V N 4.786 124.535 119.914 -0.276 0.000 2.394 383 V HA 0.426 4.546 4.120 -0.000 0.000 0.282 383 V C -0.864 174.999 176.094 -0.386 0.000 1.031 383 V CA -0.424 61.733 62.300 -0.238 0.000 0.881 383 V CB 0.412 32.180 31.823 -0.090 0.000 0.982 383 V HN 0.700 nan 8.190 nan 0.000 0.451 384 Y N 1.758 122.074 120.300 0.026 0.000 2.596 384 Y HA 0.440 4.991 4.550 0.000 0.000 0.326 384 Y C 0.692 176.622 175.900 0.050 0.000 1.167 384 Y CA -1.152 56.977 58.100 0.048 0.000 1.246 384 Y CB 0.900 39.392 38.460 0.054 0.000 1.347 384 Y HN 0.350 nan 8.280 nan 0.000 0.515 385 K N 1.123 121.680 120.400 0.261 0.000 2.278 385 K HA 0.283 4.603 4.320 -0.000 0.000 0.289 385 K C 0.391 177.097 176.600 0.176 0.000 1.080 385 K CA 0.943 57.331 56.287 0.169 0.000 0.934 385 K CB -0.614 31.965 32.500 0.132 0.000 1.093 385 K HN 1.011 nan 8.250 nan 0.000 0.459 386 G N 3.070 111.971 108.800 0.168 0.000 2.201 386 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.212 386 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.212 386 G C -0.370 174.653 174.900 0.204 0.000 0.994 386 G CA 0.025 45.225 45.100 0.167 0.000 0.644 386 G HN 0.567 nan 8.290 nan 0.000 0.508 387 L N 0.276 121.639 121.223 0.233 0.000 2.612 387 L HA 0.717 5.057 4.340 -0.000 0.000 0.256 387 L C -1.148 175.842 176.870 0.200 0.000 0.949 387 L CA -0.495 54.489 54.840 0.239 0.000 0.867 387 L CB 2.054 44.241 42.059 0.213 0.000 1.417 387 L HN 0.053 nan 8.230 nan 0.000 0.414 388 T N 4.119 118.659 114.554 -0.024 0.000 2.807 388 T HA 0.593 4.943 4.350 -0.000 0.000 0.279 388 T C -1.085 173.497 174.700 -0.196 0.000 0.993 388 T CA -0.279 61.613 62.100 -0.347 0.000 0.970 388 T CB 1.494 69.578 68.868 -1.306 0.000 0.950 388 T HN 0.420 nan 8.240 nan 0.000 0.441 389 L N 4.913 126.098 121.223 -0.063 0.000 2.322 389 L HA 0.823 5.163 4.340 -0.000 0.000 0.281 389 L C -1.290 175.515 176.870 -0.110 0.000 1.014 389 L CA -0.478 54.389 54.840 0.045 0.000 0.815 389 L CB 1.401 43.627 42.059 0.278 0.000 1.247 389 L HN 0.447 nan 8.230 nan 0.000 0.421 390 V N 3.522 123.432 119.914 -0.007 0.000 2.623 390 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 390 V C -0.334 175.862 176.094 0.169 0.000 1.054 390 V CA -0.433 61.849 62.300 -0.030 0.000 0.882 390 V CB 1.840 33.624 31.823 -0.065 0.000 1.002 390 V HN 0.897 nan 8.190 nan 0.000 0.424 391 S N 3.510 119.326 115.700 0.192 0.000 2.549 391 S HA 0.810 5.280 4.470 -0.000 0.000 0.297 391 S C -0.736 174.096 174.600 0.386 0.000 1.115 391 S CA -0.725 57.660 58.200 0.309 0.000 1.059 391 S CB 1.935 65.353 63.200 0.363 0.000 1.046 391 S HN 0.496 nan 8.310 nan 0.000 0.506 392 V N 3.224 123.340 119.914 0.335 0.000 2.304 392 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 392 V C 0.494 176.686 176.094 0.164 0.000 1.018 392 V CA -0.798 61.674 62.300 0.287 0.000 0.814 392 V CB 0.695 32.698 31.823 0.300 0.000 1.021 392 V HN 0.998 nan 8.190 nan 0.000 0.440 393 R N 3.703 124.233 120.500 0.050 0.000 2.480 393 R HA 0.323 4.663 4.340 -0.000 0.000 0.303 393 R C 1.341 177.660 176.300 0.031 0.000 0.985 393 R CA 1.437 57.574 56.100 0.063 0.000 1.051 393 R CB -0.027 30.210 30.300 -0.104 0.000 0.935 393 R HN 1.117 nan 8.270 nan 0.000 0.410 394 G N 2.076 110.905 108.800 0.048 0.000 2.184 394 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 394 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 394 G C 0.053 174.939 174.900 -0.024 0.000 0.975 394 G CA 0.206 45.306 45.100 -0.001 0.000 0.642 394 G HN 0.930 nan 8.290 nan 0.000 0.536 395 A N 0.183 123.016 122.820 0.022 0.000 2.309 395 A HA 0.824 5.144 4.320 -0.000 0.000 0.298 395 A C 1.116 178.671 177.584 -0.049 0.000 1.165 395 A CA 0.881 52.940 52.037 0.035 0.000 0.821 395 A CB 0.824 19.910 19.000 0.142 0.000 1.102 395 A HN 1.555 nan 8.150 nan 0.000 0.500 396 G N -0.353 108.291 108.800 -0.261 0.000 2.504 396 G HA2 0.281 4.241 3.960 -0.000 0.000 0.257 396 G HA3 0.281 4.241 3.960 -0.000 0.000 0.257 396 G C 0.787 175.758 174.900 0.117 0.000 1.451 396 G CA 0.441 45.414 45.100 -0.211 0.000 1.059 396 G HN 0.980 nan 8.290 nan 0.000 0.550 397 H N -0.500 118.607 119.070 0.062 0.000 2.352 397 H HA -0.032 4.524 4.556 0.000 0.000 0.299 397 H C 0.895 176.312 175.328 0.148 0.000 1.097 397 H CA 1.753 57.855 56.048 0.090 0.000 1.311 397 H CB 0.129 29.933 29.762 0.071 0.000 1.377 397 H HN 0.437 nan 8.280 nan 0.000 0.504 398 E N 0.423 120.826 120.200 0.338 0.000 1.932 398 E HA 0.069 4.419 4.350 -0.000 0.000 0.259 398 E C 0.989 177.757 176.600 0.280 0.000 1.099 398 E CA -0.272 56.278 56.400 0.249 0.000 0.970 398 E CB 1.145 30.976 29.700 0.219 0.000 1.143 398 E HN 0.230 nan 8.360 nan 0.000 0.441 399 V N 3.838 123.902 119.914 0.250 0.000 2.252 399 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 399 V C -0.910 175.285 176.094 0.168 0.000 1.056 399 V CA 1.836 64.289 62.300 0.256 0.000 1.022 399 V CB -1.056 30.980 31.823 0.356 0.000 0.641 399 V HN 0.541 nan 8.190 nan 0.000 0.445 400 P HA -0.055 nan 4.420 nan 0.000 0.230 400 P C 1.605 178.928 177.300 0.038 0.000 1.158 400 P CA 0.755 63.886 63.100 0.051 0.000 0.769 400 P CB 0.037 31.740 31.700 0.005 0.000 0.807 401 L N -1.003 120.235 121.223 0.025 0.000 2.084 401 L HA -0.017 4.323 4.340 -0.000 0.000 0.202 401 L C 2.178 178.965 176.870 -0.139 0.000 1.074 401 L CA 1.986 56.782 54.840 -0.073 0.000 0.757 401 L CB -1.151 40.820 42.059 -0.147 0.000 0.918 401 L HN 0.003 nan 8.230 nan 0.000 0.444 402 H N -0.393 118.716 119.070 0.064 0.000 2.497 402 H HA 0.289 4.845 4.556 -0.000 0.000 0.282 402 H C 0.291 175.628 175.328 0.016 0.000 1.003 402 H CA 0.378 56.425 56.048 -0.002 0.000 1.307 402 H CB 0.515 30.245 29.762 -0.053 0.000 1.437 402 H HN 0.186 nan 8.280 nan 0.000 0.544 403 R N 0.958 121.555 120.500 0.161 0.000 2.674 403 R HA 0.167 4.507 4.340 -0.000 0.000 0.270 403 R C -2.110 174.248 176.300 0.096 0.000 1.492 403 R CA -1.584 54.584 56.100 0.113 0.000 1.624 403 R CB 0.854 31.223 30.300 0.115 0.000 1.307 403 R HN 0.221 nan 8.270 nan 0.000 0.683 404 P HA -0.233 nan 4.420 nan 0.000 0.216 404 P C 1.277 178.619 177.300 0.070 0.000 1.153 404 P CA 1.197 64.334 63.100 0.061 0.000 0.858 404 P CB 0.366 32.096 31.700 0.051 0.000 0.789 405 R N 0.154 120.701 120.500 0.078 0.000 2.081 405 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 405 R C 2.360 178.737 176.300 0.129 0.000 1.131 405 R CA 1.663 57.817 56.100 0.090 0.000 0.960 405 R CB -0.499 29.849 30.300 0.079 0.000 0.856 405 R HN 0.067 nan 8.270 nan 0.000 0.436 406 Q N 0.122 120.013 119.800 0.152 0.000 2.167 406 Q HA 0.032 4.372 4.340 -0.000 0.000 0.202 406 Q C 2.014 178.138 176.000 0.206 0.000 0.970 406 Q CA 1.650 57.617 55.803 0.273 0.000 0.855 406 Q CB -0.154 28.760 28.738 0.292 0.000 0.911 406 Q HN 0.472 nan 8.270 nan 0.000 0.438 407 A N 0.399 123.284 122.820 0.109 0.000 1.940 407 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 407 A C 1.969 179.565 177.584 0.019 0.000 1.176 407 A CA 1.377 53.418 52.037 0.007 0.000 0.631 407 A CB -0.627 18.375 19.000 0.002 0.000 0.814 407 A HN 0.381 nan 8.150 nan 0.000 0.446 408 L N -0.227 121.044 121.223 0.079 0.000 2.109 408 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 408 L C 2.337 179.301 176.870 0.157 0.000 1.086 408 L CA 1.631 56.553 54.840 0.136 0.000 0.760 408 L CB -0.454 41.675 42.059 0.118 0.000 0.910 408 L HN 0.141 nan 8.230 nan 0.000 0.437 409 V N -0.267 119.727 119.914 0.135 0.000 2.295 409 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 409 V C 2.532 178.692 176.094 0.109 0.000 1.049 409 V CA 1.738 64.128 62.300 0.150 0.000 1.024 409 V CB -0.819 31.083 31.823 0.131 0.000 0.648 409 V HN 0.569 nan 8.190 nan 0.000 0.447 410 L N -0.060 121.133 121.223 -0.050 0.000 1.990 410 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 410 L C 2.205 179.117 176.870 0.070 0.000 1.072 410 L CA 2.360 57.144 54.840 -0.094 0.000 0.755 410 L CB -0.957 40.972 42.059 -0.216 0.000 0.889 410 L HN 0.305 nan 8.230 nan 0.000 0.432 411 F N 0.384 120.272 119.950 -0.103 0.000 2.134 411 F HA -0.200 4.327 4.527 0.000 0.000 0.299 411 F C 2.474 178.260 175.800 -0.023 0.000 1.097 411 F CA 2.016 59.979 58.000 -0.062 0.000 1.264 411 F CB -0.539 38.424 39.000 -0.061 0.000 1.001 411 F HN 0.303 nan 8.300 nan 0.000 0.479 412 Q N -1.432 118.316 119.800 -0.086 0.000 2.119 412 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 412 Q C 2.138 177.946 176.000 -0.319 0.000 0.972 412 Q CA 1.875 57.518 55.803 -0.266 0.000 0.847 412 Q CB -0.467 28.180 28.738 -0.151 0.000 0.903 412 Q HN 0.480 nan 8.270 nan 0.000 0.433 413 Y N -0.579 119.614 120.300 -0.178 0.000 2.200 413 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 413 Y C 2.002 177.653 175.900 -0.416 0.000 1.137 413 Y CA 1.108 59.125 58.100 -0.137 0.000 1.163 413 Y CB -0.364 38.149 38.460 0.089 0.000 0.988 413 Y HN 0.151 nan 8.280 nan 0.000 0.518 414 F N 0.350 119.778 119.950 -0.870 0.000 2.095 414 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 414 F C 1.853 177.134 175.800 -0.865 0.000 1.104 414 F CA 1.532 58.563 58.000 -1.615 0.000 1.232 414 F CB -0.842 37.481 39.000 -1.128 0.000 0.987 414 F HN -0.048 nan 8.300 nan 0.000 0.475 415 L N -0.120 120.587 121.223 -0.860 0.000 2.079 415 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 415 L C 2.371 178.880 176.870 -0.602 0.000 1.081 415 L CA 1.695 56.039 54.840 -0.826 0.000 0.752 415 L CB -0.803 40.837 42.059 -0.699 0.000 0.896 415 L HN 0.258 nan 8.230 nan 0.000 0.433 416 Q N -0.447 119.058 119.800 -0.491 0.000 2.435 416 Q HA 0.052 4.392 4.340 -0.000 0.000 0.207 416 Q C 1.382 177.221 176.000 -0.269 0.000 0.956 416 Q CA 0.601 56.194 55.803 -0.349 0.000 0.917 416 Q CB 0.216 28.757 28.738 -0.328 0.000 0.997 416 Q HN 0.585 nan 8.270 nan 0.000 0.497 417 G N 1.218 109.823 108.800 -0.327 0.000 2.160 417 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 417 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 417 G C -0.102 174.886 174.900 0.148 0.000 1.008 417 G CA 0.212 45.257 45.100 -0.092 0.000 0.724 417 G HN 0.156 nan 8.290 nan 0.000 0.514 418 K N 0.490 121.012 120.400 0.203 0.000 2.203 418 K HA 0.495 4.815 4.320 -0.000 0.000 0.251 418 K C -2.449 174.517 176.600 0.610 0.000 0.944 418 K CA -2.116 54.368 56.287 0.328 0.000 0.829 418 K CB 2.305 34.938 32.500 0.222 0.000 1.125 418 K HN -0.035 nan 8.250 nan 0.000 0.430 419 P HA 0.049 nan 4.420 nan 0.000 0.271 419 P C -0.290 177.091 177.300 0.136 0.000 1.218 419 P CA -0.215 63.024 63.100 0.233 0.000 0.780 419 P CB 0.410 32.190 31.700 0.134 0.000 0.901 420 M N 3.263 122.797 119.600 -0.109 0.000 2.251 420 M HA 0.092 4.572 4.480 -0.000 0.000 0.343 420 M C -1.953 174.230 176.300 -0.195 0.000 1.245 420 M CA -1.576 53.423 55.300 -0.502 0.000 1.061 420 M CB -0.932 31.219 32.600 -0.748 0.000 1.723 420 M HN 0.205 nan 8.290 nan 0.000 0.449 421 P HA 0.186 nan 4.420 nan 0.000 0.276 421 P C 0.145 177.595 177.300 0.250 0.000 1.235 421 P CA -0.127 62.959 63.100 -0.024 0.000 0.772 421 P CB 0.407 32.074 31.700 -0.055 0.000 0.871 422 G N 1.439 110.370 108.800 0.218 0.000 2.580 422 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 422 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 422 G C 0.008 174.981 174.900 0.122 0.000 1.212 422 G CA 0.511 45.771 45.100 0.267 0.000 0.939 422 G HN 0.823 nan 8.290 nan 0.000 0.513 423 Q N 0.000 119.703 119.800 -0.161 0.000 2.315 423 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 423 Q CA 0.000 55.589 55.803 -0.356 0.000 1.022 423 Q CB 0.000 nan 28.738 nan 0.000 1.108 423 Q HN 0.000 nan 8.270 nan 0.000 0.481