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 2dd8_1_S DATA FIRST_RESID 321 DATA SEQUENCE NLcPFGEVFN ATKFPSVYAW ERKKISNcVA DYSVLYNSTF FSTFKcYGVS DATA SEQUENCE ATKLNDLcFS NVYADSFVVK GDDVRQIAPG QTGVIADYNY KLPDDFMGcV DATA SEQUENCE LAWNTRNIDA TSTGNYNYKY RYLRHGKLRP FERDISNVPF SPDGKPcTPP DATA SEQUENCE ALNcYWPLND YGFYTTTGIG YQPYRVVVLS FELLNAPATV cG 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 321 N HA 0.000 nan 4.740 nan 0.000 0.220 321 N C 0.000 175.464 175.510 -0.077 0.000 1.280 321 N CA 0.000 53.017 53.050 -0.054 0.000 0.885 321 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 322 L N 0.937 122.110 121.223 -0.083 0.000 2.280 322 L HA 0.512 4.852 4.340 0.000 0.000 0.287 322 L C 0.060 176.836 176.870 -0.156 0.000 1.023 322 L CA -0.880 53.892 54.840 -0.113 0.000 0.819 322 L CB 1.216 43.227 42.059 -0.080 0.000 1.212 322 L HN 0.584 nan 8.230 nan 0.000 0.420 323 c N 4.949 123.388 118.600 -0.268 0.000 2.597 323 c HA 0.041 4.611 4.570 0.000 0.000 0.412 323 c C -1.051 172.845 174.090 -0.324 0.000 1.348 323 c CA -0.623 55.469 56.329 -0.396 0.000 1.769 323 c CB -0.075 41.960 42.510 -0.791 0.000 2.641 323 c HN 0.564 nan 8.230 nan 0.000 0.612 324 P HA 0.057 nan 4.420 nan 0.000 0.232 324 P C 0.373 177.798 177.300 0.209 0.000 1.738 324 P CA 0.340 63.446 63.100 0.010 0.000 0.948 324 P CB -0.203 31.515 31.700 0.030 0.000 1.943 325 F N 0.693 120.723 119.950 0.132 0.000 2.416 325 F HA 0.135 4.662 4.527 0.000 0.000 0.296 325 F C 2.441 178.392 175.800 0.251 0.000 1.099 325 F CA 0.559 58.691 58.000 0.220 0.000 1.427 325 F CB -1.246 37.836 39.000 0.137 0.000 1.079 325 F HN 0.159 nan 8.300 nan 0.000 0.536 326 G N -0.422 108.572 108.800 0.324 0.000 2.421 326 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 326 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 326 G C 1.538 176.584 174.900 0.242 0.000 1.143 326 G CA 0.286 45.522 45.100 0.226 0.000 0.784 326 G HN 0.326 nan 8.290 nan 0.000 0.541 327 E N -0.214 120.121 120.200 0.225 0.000 2.268 327 E HA -0.009 4.341 4.350 0.000 0.000 0.195 327 E C 2.435 179.169 176.600 0.224 0.000 0.995 327 E CA 0.356 56.867 56.400 0.185 0.000 0.836 327 E CB 0.177 29.957 29.700 0.134 0.000 0.763 327 E HN 0.362 nan 8.360 nan 0.000 0.491 328 V N -0.100 120.006 119.914 0.319 0.000 2.403 328 V HA -0.113 4.007 4.120 0.000 0.000 0.239 328 V C 1.595 177.913 176.094 0.373 0.000 1.041 328 V CA 1.126 63.593 62.300 0.280 0.000 1.051 328 V CB -0.343 31.658 31.823 0.296 0.000 0.704 328 V HN 0.157 nan 8.190 nan 0.000 0.472 329 F N 0.897 121.030 119.950 0.305 0.000 2.365 329 F HA -0.006 4.521 4.527 0.000 0.000 0.300 329 F C 1.842 177.823 175.800 0.301 0.000 1.090 329 F CA 0.959 59.155 58.000 0.327 0.000 1.408 329 F CB -0.303 38.769 39.000 0.121 0.000 1.060 329 F HN 0.221 nan 8.300 nan 0.000 0.534 330 N N 0.021 118.963 118.700 0.403 0.000 2.214 330 N HA 0.236 4.976 4.740 0.000 0.000 0.214 330 N C 0.222 175.906 175.510 0.290 0.000 1.132 330 N CA 0.148 53.362 53.050 0.273 0.000 0.856 330 N CB 0.118 38.687 38.487 0.136 0.000 1.020 330 N HN -0.004 nan 8.380 nan 0.000 0.509 331 A N 0.204 123.251 122.820 0.379 0.000 2.565 331 A HA 0.083 4.403 4.320 0.000 0.000 0.237 331 A C 1.490 179.274 177.584 0.333 0.000 1.053 331 A CA 0.362 52.584 52.037 0.308 0.000 0.755 331 A CB 0.220 19.373 19.000 0.255 0.000 0.980 331 A HN 0.195 nan 8.150 nan 0.000 0.506 332 T N 1.899 116.585 114.554 0.221 0.000 2.746 332 T HA -0.046 4.304 4.350 0.000 0.000 0.267 332 T C 0.776 175.616 174.700 0.233 0.000 1.039 332 T CA 1.712 63.927 62.100 0.190 0.000 1.142 332 T CB -0.154 68.789 68.868 0.124 0.000 0.866 332 T HN 0.694 nan 8.240 nan 0.000 0.444 333 K N 0.036 120.582 120.400 0.244 0.000 2.259 333 K HA 0.578 4.898 4.320 0.000 0.000 0.249 333 K C -1.484 175.342 176.600 0.376 0.000 0.942 333 K CA -0.656 55.792 56.287 0.269 0.000 0.816 333 K CB 1.719 34.310 32.500 0.152 0.000 1.155 333 K HN -0.028 nan 8.250 nan 0.000 0.428 334 F N 2.245 122.285 119.950 0.148 0.000 2.563 334 F HA 0.440 4.967 4.527 0.000 0.000 0.316 334 F C -2.043 173.909 175.800 0.254 0.000 1.076 334 F CA -2.062 56.025 58.000 0.144 0.000 0.921 334 F CB 1.710 40.738 39.000 0.047 0.000 1.209 334 F HN 0.403 nan 8.300 nan 0.000 0.462 335 P HA 0.333 nan 4.420 nan 0.000 0.280 335 P C -0.878 176.660 177.300 0.396 0.000 1.272 335 P CA -0.434 62.816 63.100 0.251 0.000 0.819 335 P CB 1.349 33.099 31.700 0.084 0.000 1.122 336 S N -0.559 115.325 115.700 0.308 0.000 2.600 336 S HA 0.092 4.563 4.470 0.000 0.000 0.265 336 S C 1.847 176.595 174.600 0.246 0.000 1.325 336 S CA -0.697 57.735 58.200 0.387 0.000 1.002 336 S CB 0.360 63.743 63.200 0.305 0.000 0.921 336 S HN 0.313 nan 8.310 nan 0.000 0.554 337 V N 1.247 121.359 119.914 0.330 0.000 2.255 337 V HA -0.249 3.871 4.120 0.000 0.000 0.247 337 V C 1.977 178.209 176.094 0.230 0.000 1.051 337 V CA 2.186 64.574 62.300 0.146 0.000 1.018 337 V CB -1.697 30.167 31.823 0.069 0.000 0.641 337 V HN 1.007 nan 8.190 nan 0.000 0.445 338 Y N 2.137 122.590 120.300 0.255 0.000 2.315 338 Y HA 0.153 4.704 4.550 0.000 0.000 0.288 338 Y C 1.780 177.793 175.900 0.189 0.000 1.154 338 Y CA 0.991 59.233 58.100 0.237 0.000 1.229 338 Y CB -0.627 37.932 38.460 0.165 0.000 0.980 338 Y HN 0.181 nan 8.280 nan 0.000 0.540 339 A N 1.829 124.247 122.820 -0.670 0.000 2.827 339 A HA 0.224 4.545 4.320 0.000 0.000 0.300 339 A C -0.048 177.408 177.584 -0.214 0.000 1.237 339 A CA -0.670 51.034 52.037 -0.555 0.000 0.964 339 A CB -1.308 17.208 19.000 -0.806 0.000 1.143 339 A HN 0.526 nan 8.150 nan 0.000 0.554 340 W N 0.612 121.881 121.300 -0.052 0.000 2.257 340 W HA 0.347 5.007 4.660 0.000 0.000 0.337 340 W C -0.749 175.814 176.519 0.074 0.000 1.321 340 W CA -0.114 57.272 57.345 0.068 0.000 1.267 340 W CB 0.020 29.554 29.460 0.123 0.000 1.187 340 W HN 0.368 nan 8.180 nan 0.000 0.565 341 E N 2.135 122.485 120.200 0.251 0.000 2.214 341 E HA 0.430 4.781 4.350 0.000 0.000 0.274 341 E C -0.655 176.107 176.600 0.270 0.000 0.977 341 E CA -1.043 55.413 56.400 0.093 0.000 0.827 341 E CB 2.299 31.992 29.700 -0.011 0.000 1.130 341 E HN 0.380 nan 8.360 nan 0.000 0.394 342 R N 1.919 122.535 120.500 0.194 0.000 2.599 342 R HA 0.395 4.735 4.340 0.000 0.000 0.295 342 R C -1.353 175.035 176.300 0.147 0.000 0.963 342 R CA -0.848 55.419 56.100 0.278 0.000 0.883 342 R CB 1.099 31.654 30.300 0.425 0.000 1.171 342 R HN 0.262 nan 8.270 nan 0.000 0.450 343 K N 3.194 123.672 120.400 0.129 0.000 2.397 343 K HA 0.304 4.624 4.320 0.000 0.000 0.253 343 K C -1.613 174.994 176.600 0.012 0.000 0.932 343 K CA -0.819 55.505 56.287 0.061 0.000 0.795 343 K CB 1.277 33.810 32.500 0.055 0.000 1.159 343 K HN 0.580 nan 8.250 nan 0.000 0.424 344 K N 3.520 123.858 120.400 -0.102 0.000 2.159 344 K HA 0.507 4.827 4.320 0.000 0.000 0.266 344 K C -0.778 175.700 176.600 -0.204 0.000 0.975 344 K CA -0.750 55.319 56.287 -0.364 0.000 0.865 344 K CB 1.183 33.299 32.500 -0.639 0.000 1.087 344 K HN 0.363 nan 8.250 nan 0.000 0.446 345 I N 2.440 122.902 120.570 -0.180 0.000 2.392 345 I HA 0.341 4.511 4.170 0.000 0.000 0.295 345 I C -0.628 175.443 176.117 -0.077 0.000 0.985 345 I CA 0.615 61.880 61.300 -0.057 0.000 1.221 345 I CB 1.690 39.741 38.000 0.084 0.000 1.366 345 I HN 1.019 nan 8.210 nan 0.000 0.467 346 S N 4.089 119.756 115.700 -0.054 0.000 2.615 346 S HA 0.442 4.912 4.470 0.000 0.000 0.268 346 S C -0.892 173.694 174.600 -0.024 0.000 1.146 346 S CA -1.125 57.059 58.200 -0.026 0.000 0.818 346 S CB 1.232 64.409 63.200 -0.039 0.000 1.111 346 S HN 0.553 nan 8.310 nan 0.000 0.465 347 N N 0.080 118.778 118.700 -0.003 0.000 2.669 347 N HA -0.162 4.578 4.740 0.000 0.000 0.266 347 N C 0.060 175.553 175.510 -0.029 0.000 1.024 347 N CA 1.341 54.385 53.050 -0.009 0.000 0.766 347 N CB -2.091 36.389 38.487 -0.010 0.000 0.898 347 N HN 1.292 nan 8.380 nan 0.000 0.548 348 c N -3.531 115.048 118.600 -0.035 0.000 3.314 348 c HA 0.778 5.348 4.570 0.000 0.000 0.344 348 c C -0.458 173.589 174.090 -0.072 0.000 1.461 348 c CA -0.803 55.485 56.329 -0.070 0.000 1.249 348 c CB 1.701 44.139 42.510 -0.119 0.000 1.632 348 c HN 0.072 nan 8.230 nan 0.000 0.452 349 V N 1.582 121.432 119.914 -0.107 0.000 2.448 349 V HA 0.771 4.891 4.120 0.000 0.000 0.295 349 V C 0.401 176.381 176.094 -0.190 0.000 1.025 349 V CA 0.174 62.405 62.300 -0.116 0.000 0.859 349 V CB 1.243 33.009 31.823 -0.095 0.000 0.988 349 V HN 1.428 nan 8.190 nan 0.000 0.431 350 A N 2.900 125.576 122.820 -0.240 0.000 2.285 350 A HA 0.622 4.943 4.320 0.000 0.000 0.310 350 A C -0.562 176.727 177.584 -0.492 0.000 1.266 350 A CA -0.465 51.347 52.037 -0.376 0.000 0.832 350 A CB 0.609 19.399 19.000 -0.349 0.000 1.163 350 A HN 0.856 nan 8.150 nan 0.000 0.499 351 D N 2.098 122.351 120.400 -0.245 0.000 2.365 351 D HA 0.350 4.990 4.640 0.000 0.000 0.237 351 D C 0.123 176.419 176.300 -0.006 0.000 1.190 351 D CA 0.064 53.974 54.000 -0.150 0.000 0.867 351 D CB 0.222 40.992 40.800 -0.050 0.000 1.050 351 D HN 0.481 nan 8.370 nan 0.000 0.491 352 Y N 1.594 121.995 120.300 0.169 0.000 2.457 352 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 352 Y C 2.620 178.626 175.900 0.175 0.000 1.125 352 Y CA 0.690 58.910 58.100 0.199 0.000 1.254 352 Y CB -0.719 37.870 38.460 0.215 0.000 1.012 352 Y HN 0.474 nan 8.280 nan 0.000 0.555 353 S N -0.841 114.991 115.700 0.221 0.000 2.420 353 S HA -0.168 4.302 4.470 0.000 0.000 0.237 353 S C 1.958 176.730 174.600 0.286 0.000 1.023 353 S CA 1.280 59.611 58.200 0.218 0.000 0.991 353 S CB -1.242 61.987 63.200 0.048 0.000 0.792 353 S HN 0.215 nan 8.310 nan 0.000 0.488 354 V N 1.478 121.507 119.914 0.193 0.000 2.982 354 V HA -0.108 4.012 4.120 0.000 0.000 0.265 354 V C 1.799 177.973 176.094 0.134 0.000 1.122 354 V CA 1.702 64.082 62.300 0.134 0.000 1.143 354 V CB -1.024 30.855 31.823 0.093 0.000 0.726 354 V HN 0.765 nan 8.190 nan 0.000 0.507 355 L N -4.300 117.041 121.223 0.197 0.000 3.017 355 L HA 0.313 4.653 4.340 0.000 0.000 0.265 355 L C 1.887 178.994 176.870 0.394 0.000 1.128 355 L CA 0.389 55.329 54.840 0.167 0.000 0.984 355 L CB -1.127 40.773 42.059 -0.265 0.000 1.464 355 L HN 0.133 nan 8.230 nan 0.000 0.556 356 Y N 3.239 123.743 120.300 0.341 0.000 2.274 356 Y HA -0.098 4.452 4.550 0.000 0.000 0.290 356 Y C 1.635 177.664 175.900 0.214 0.000 1.145 356 Y CA 2.017 60.316 58.100 0.333 0.000 1.203 356 Y CB -0.604 37.934 38.460 0.129 0.000 0.984 356 Y HN 0.574 nan 8.280 nan 0.000 0.533 357 N N -1.133 117.587 118.700 0.032 0.000 2.205 357 N HA 0.141 4.881 4.740 0.000 0.000 0.201 357 N C -0.281 175.263 175.510 0.057 0.000 1.128 357 N CA 0.099 53.060 53.050 -0.147 0.000 0.867 357 N CB 0.009 38.525 38.487 0.049 0.000 0.996 357 N HN 0.008 nan 8.380 nan 0.000 0.503 358 S N 0.168 115.986 115.700 0.196 0.000 2.537 358 S HA 0.030 4.501 4.470 0.000 0.000 0.286 358 S C 0.871 175.601 174.600 0.216 0.000 1.299 358 S CA -0.234 58.092 58.200 0.209 0.000 1.067 358 S CB 0.932 64.314 63.200 0.303 0.000 0.864 358 S HN 0.325 nan 8.310 nan 0.000 0.494 359 T N 2.840 117.471 114.554 0.130 0.000 3.118 359 T HA -0.039 4.311 4.350 0.000 0.000 0.260 359 T C 1.296 176.067 174.700 0.118 0.000 1.139 359 T CA 0.230 62.394 62.100 0.106 0.000 1.085 359 T CB -0.319 68.586 68.868 0.061 0.000 0.934 359 T HN 0.597 nan 8.240 nan 0.000 0.518 360 F N 2.148 122.024 119.950 -0.123 0.000 2.115 360 F HA 0.017 4.544 4.527 0.000 0.000 0.300 360 F C 0.198 175.729 175.800 -0.449 0.000 1.092 360 F CA 0.216 57.983 58.000 -0.388 0.000 1.245 360 F CB -0.534 38.046 39.000 -0.700 0.000 0.995 360 F HN 0.083 nan 8.300 nan 0.000 0.481 361 F N 0.032 119.936 119.950 -0.077 0.000 2.408 361 F HA 0.233 4.760 4.527 0.000 0.000 0.344 361 F C 1.561 177.378 175.800 0.028 0.000 1.112 361 F CA -0.044 57.901 58.000 -0.092 0.000 1.096 361 F CB 1.017 39.993 39.000 -0.040 0.000 1.129 361 F HN -0.139 nan 8.300 nan 0.000 0.486 362 S N -0.222 115.600 115.700 0.204 0.000 2.478 362 S HA 0.093 4.563 4.470 0.000 0.000 0.222 362 S C 0.539 175.245 174.600 0.176 0.000 1.008 362 S CA 0.228 58.530 58.200 0.171 0.000 0.928 362 S CB -0.180 63.134 63.200 0.189 0.000 0.781 362 S HN 0.559 nan 8.310 nan 0.000 0.518 363 T N 2.305 116.996 114.554 0.229 0.000 2.879 363 T HA 0.595 4.945 4.350 0.000 0.000 0.290 363 T C -1.876 172.984 174.700 0.266 0.000 0.993 363 T CA -0.335 61.881 62.100 0.194 0.000 0.975 363 T CB 1.356 70.294 68.868 0.116 0.000 0.981 363 T HN 0.184 nan 8.240 nan 0.000 0.439 364 F N 4.134 124.120 119.950 0.060 0.000 3.065 364 F HA 0.388 4.916 4.527 0.000 0.000 0.383 364 F C -0.880 174.925 175.800 0.008 0.000 1.259 364 F CA -1.266 56.739 58.000 0.009 0.000 1.217 364 F CB 0.463 39.438 39.000 -0.041 0.000 2.042 364 F HN 0.359 nan 8.300 nan 0.000 0.641 365 K N 3.227 123.836 120.400 0.348 0.000 2.265 365 K HA 0.628 4.948 4.320 0.000 0.000 0.267 365 K C -0.739 175.971 176.600 0.184 0.000 0.994 365 K CA -0.496 55.874 56.287 0.138 0.000 0.860 365 K CB 1.834 34.390 32.500 0.093 0.000 1.099 365 K HN 0.287 nan 8.250 nan 0.000 0.448 366 c N 1.923 120.513 118.600 -0.017 0.000 2.399 366 c HA 0.524 5.094 4.570 0.000 0.000 0.348 366 c C -0.750 173.210 174.090 -0.217 0.000 1.183 366 c CA -0.836 55.544 56.329 0.085 0.000 2.023 366 c CB -0.093 42.449 42.510 0.054 0.000 2.361 366 c HN 0.691 nan 8.230 nan 0.000 0.521 367 Y N -0.079 120.259 120.300 0.064 0.000 2.326 367 Y HA 0.514 5.065 4.550 0.000 0.000 0.329 367 Y C 0.888 176.766 175.900 -0.036 0.000 0.973 367 Y CA 0.194 58.317 58.100 0.037 0.000 1.162 367 Y CB 1.143 39.679 38.460 0.127 0.000 1.147 367 Y HN 1.059 nan 8.280 nan 0.000 0.456 368 G N 1.621 110.464 108.800 0.071 0.000 2.305 368 G HA2 -0.215 3.746 3.960 0.000 0.000 0.287 368 G HA3 -0.215 3.746 3.960 0.000 0.000 0.287 368 G C 0.068 174.972 174.900 0.006 0.000 1.036 368 G CA 1.014 46.137 45.100 0.038 0.000 0.887 368 G HN 0.667 nan 8.290 nan 0.000 0.505 369 V N -1.524 118.375 119.914 -0.024 0.000 3.119 369 V HA 0.405 4.525 4.120 0.000 0.000 0.245 369 V C 1.146 177.194 176.094 -0.076 0.000 1.598 369 V CA 1.179 63.440 62.300 -0.066 0.000 1.116 369 V CB 0.408 32.152 31.823 -0.131 0.000 0.981 369 V HN 1.884 nan 8.190 nan 0.000 0.430 370 S N 0.822 116.478 115.700 -0.072 0.000 3.385 370 S HA -0.158 4.312 4.470 0.000 0.000 0.613 370 S C 1.233 175.780 174.600 -0.088 0.000 0.653 370 S CA 0.916 59.068 58.200 -0.081 0.000 1.401 370 S CB -0.672 62.491 63.200 -0.061 0.000 1.031 370 S HN 1.602 nan 8.310 nan 0.000 0.883 371 A N 5.011 127.755 122.820 -0.126 0.000 1.909 371 A HA -0.258 4.063 4.320 0.000 0.000 0.221 371 A C 2.477 180.042 177.584 -0.031 0.000 1.223 371 A CA 3.324 55.270 52.037 -0.152 0.000 0.658 371 A CB -2.086 16.663 19.000 -0.418 0.000 0.831 371 A HN 2.010 nan 8.150 nan 0.000 0.462 372 T N -1.756 112.799 114.554 0.001 0.000 2.652 372 T HA -0.182 4.168 4.350 0.000 0.000 0.267 372 T C 1.672 176.315 174.700 -0.096 0.000 1.039 372 T CA 1.673 63.746 62.100 -0.046 0.000 1.153 372 T CB -0.461 68.414 68.868 0.012 0.000 0.863 372 T HN 0.573 nan 8.240 nan 0.000 0.428 373 K N 1.082 121.446 120.400 -0.059 0.000 2.574 373 K HA 0.219 4.539 4.320 0.000 0.000 0.193 373 K C 2.065 178.653 176.600 -0.021 0.000 1.035 373 K CA 0.108 56.365 56.287 -0.050 0.000 0.982 373 K CB -0.489 31.982 32.500 -0.049 0.000 0.795 373 K HN 0.365 nan 8.250 nan 0.000 0.491 374 L N 1.576 122.802 121.223 0.005 0.000 1.965 374 L HA -0.376 3.964 4.340 0.000 0.000 0.226 374 L C 2.483 179.528 176.870 0.292 0.000 1.083 374 L CA 1.655 56.561 54.840 0.111 0.000 0.790 374 L CB -0.775 41.357 42.059 0.122 0.000 0.898 374 L HN 0.433 nan 8.230 nan 0.000 0.439 375 N N 0.330 119.208 118.700 0.297 0.000 2.069 375 N HA -0.236 4.504 4.740 0.000 0.000 0.196 375 N C 0.675 176.205 175.510 0.033 0.000 1.024 375 N CA 1.847 54.971 53.050 0.122 0.000 0.869 375 N CB -0.370 38.119 38.487 0.002 0.000 1.035 375 N HN 0.347 nan 8.380 nan 0.000 0.434 376 D N 0.988 121.388 120.400 -0.000 0.000 2.924 376 D HA 0.086 4.726 4.640 0.000 0.000 0.239 376 D C -0.038 176.225 176.300 -0.062 0.000 1.198 376 D CA 0.387 54.365 54.000 -0.038 0.000 0.958 376 D CB -0.129 40.642 40.800 -0.047 0.000 1.169 376 D HN 0.346 nan 8.370 nan 0.000 0.438 377 L N -1.163 120.021 121.223 -0.065 0.000 2.630 377 L HA 0.469 4.809 4.340 0.000 0.000 0.258 377 L C -0.895 175.849 176.870 -0.209 0.000 1.072 377 L CA -0.834 53.896 54.840 -0.184 0.000 0.885 377 L CB 2.429 44.322 42.059 -0.278 0.000 1.502 377 L HN -0.040 nan 8.230 nan 0.000 0.406 378 c N 0.115 118.464 118.600 -0.417 0.000 2.802 378 c HA 0.861 5.431 4.570 0.000 0.000 0.307 378 c C -1.197 172.542 174.090 -0.586 0.000 1.222 378 c CA -0.692 55.459 56.329 -0.296 0.000 1.580 378 c CB 1.734 44.148 42.510 -0.160 0.000 2.119 378 c HN 0.478 nan 8.230 nan 0.000 0.479 379 F N 0.284 120.311 119.950 0.128 0.000 2.654 379 F HA 0.377 4.904 4.527 0.000 0.000 0.308 379 F C 1.146 177.029 175.800 0.139 0.000 1.108 379 F CA -0.492 57.606 58.000 0.164 0.000 0.957 379 F CB 1.587 40.757 39.000 0.283 0.000 1.309 379 F HN 0.606 nan 8.300 nan 0.000 0.446 380 S N 0.747 116.660 115.700 0.355 0.000 2.345 380 S HA 0.104 4.574 4.470 0.000 0.000 0.220 380 S C 0.245 174.972 174.600 0.212 0.000 1.031 380 S CA 0.840 59.174 58.200 0.224 0.000 0.996 380 S CB -0.218 63.098 63.200 0.194 0.000 0.882 380 S HN 0.633 nan 8.310 nan 0.000 0.445 381 N N -0.584 118.269 118.700 0.255 0.000 2.416 381 N HA 0.548 5.288 4.740 0.000 0.000 0.276 381 N C -2.138 173.481 175.510 0.183 0.000 1.261 381 N CA -0.564 52.582 53.050 0.160 0.000 0.790 381 N CB 2.526 41.062 38.487 0.081 0.000 1.554 381 N HN 0.076 nan 8.380 nan 0.000 0.481 382 V N 2.009 121.957 119.914 0.056 0.000 2.531 382 V HA 0.424 4.544 4.120 0.000 0.000 0.301 382 V C -1.388 174.674 176.094 -0.053 0.000 1.034 382 V CA -0.608 61.716 62.300 0.040 0.000 0.865 382 V CB 1.038 32.962 31.823 0.168 0.000 0.995 382 V HN 0.541 nan 8.190 nan 0.000 0.424 383 Y N 2.359 122.601 120.300 -0.097 0.000 2.360 383 Y HA 0.772 5.322 4.550 0.000 0.000 0.337 383 Y C 0.417 176.294 175.900 -0.039 0.000 1.039 383 Y CA -0.804 57.273 58.100 -0.040 0.000 1.109 383 Y CB 2.065 40.478 38.460 -0.079 0.000 1.201 383 Y HN 0.699 nan 8.280 nan 0.000 0.458 384 A N 3.077 125.986 122.820 0.148 0.000 2.319 384 A HA 0.606 4.926 4.320 0.000 0.000 0.310 384 A C -1.304 176.352 177.584 0.120 0.000 1.152 384 A CA -0.812 51.277 52.037 0.085 0.000 0.783 384 A CB 0.392 19.435 19.000 0.073 0.000 1.184 384 A HN 0.657 nan 8.150 nan 0.000 0.474 385 D N 1.760 122.224 120.400 0.107 0.000 2.217 385 D HA 0.543 5.183 4.640 0.000 0.000 0.243 385 D C -0.401 175.876 176.300 -0.040 0.000 1.054 385 D CA 0.187 54.297 54.000 0.183 0.000 0.838 385 D CB 1.856 42.801 40.800 0.242 0.000 1.162 385 D HN 0.299 nan 8.370 nan 0.000 0.472 386 S N 1.285 116.982 115.700 -0.005 0.000 2.532 386 S HA 0.855 5.325 4.470 0.000 0.000 0.301 386 S C -0.554 174.070 174.600 0.039 0.000 1.083 386 S CA -0.715 57.349 58.200 -0.227 0.000 1.025 386 S CB 0.952 63.755 63.200 -0.662 0.000 1.056 386 S HN 0.457 nan 8.310 nan 0.000 0.494 387 F N -1.063 118.953 119.950 0.112 0.000 2.944 387 F HA 0.674 5.202 4.527 0.000 0.000 0.324 387 F C -2.037 173.821 175.800 0.096 0.000 1.151 387 F CA -1.263 56.819 58.000 0.137 0.000 0.883 387 F CB 0.425 39.450 39.000 0.041 0.000 1.341 387 F HN 0.285 nan 8.300 nan 0.000 0.456 388 V N 2.201 122.322 119.914 0.345 0.000 2.604 388 V HA 0.841 4.961 4.120 0.000 0.000 0.305 388 V C -0.618 175.564 176.094 0.148 0.000 1.043 388 V CA -0.345 61.930 62.300 -0.042 0.000 0.888 388 V CB 1.652 33.113 31.823 -0.604 0.000 0.995 388 V HN 1.126 nan 8.190 nan 0.000 0.429 389 V N 1.599 121.517 119.914 0.008 0.000 3.159 389 V HA 0.651 4.771 4.120 0.000 0.000 0.308 389 V C -0.361 175.608 176.094 -0.208 0.000 1.190 389 V CA -1.314 60.994 62.300 0.013 0.000 1.037 389 V CB 1.841 33.760 31.823 0.160 0.000 1.060 389 V HN 0.773 nan 8.190 nan 0.000 0.437 390 K N 0.641 120.826 120.400 -0.359 0.000 2.276 390 K HA 0.361 4.681 4.320 0.000 0.000 0.259 390 K C 1.428 177.945 176.600 -0.138 0.000 1.001 390 K CA 0.697 56.874 56.287 -0.184 0.000 0.927 390 K CB 0.932 33.365 32.500 -0.113 0.000 0.969 390 K HN 1.030 nan 8.250 nan 0.000 0.490 391 G N 2.078 110.814 108.800 -0.105 0.000 2.440 391 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 391 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 391 G C 0.745 175.420 174.900 -0.375 0.000 1.154 391 G CA 0.788 45.644 45.100 -0.407 0.000 0.767 391 G HN 0.783 nan 8.290 nan 0.000 0.552 392 D N 0.652 120.892 120.400 -0.267 0.000 2.371 392 D HA -0.019 4.622 4.640 0.000 0.000 0.221 392 D C 1.053 177.241 176.300 -0.185 0.000 0.986 392 D CA 0.575 54.433 54.000 -0.238 0.000 0.899 392 D CB 0.108 40.744 40.800 -0.273 0.000 0.902 392 D HN 0.212 nan 8.370 nan 0.000 0.530 393 D N -0.593 119.708 120.400 -0.165 0.000 2.379 393 D HA 0.008 4.648 4.640 0.000 0.000 0.208 393 D C 2.155 178.392 176.300 -0.104 0.000 1.065 393 D CA -0.009 53.925 54.000 -0.111 0.000 0.848 393 D CB 0.632 41.407 40.800 -0.042 0.000 0.949 393 D HN -0.003 nan 8.370 nan 0.000 0.509 394 V N 2.246 122.059 119.914 -0.169 0.000 2.392 394 V HA -0.269 3.851 4.120 0.000 0.000 0.249 394 V C 2.582 178.624 176.094 -0.088 0.000 1.059 394 V CA 1.869 64.082 62.300 -0.144 0.000 1.051 394 V CB -0.531 31.123 31.823 -0.282 0.000 0.658 394 V HN 0.321 nan 8.190 nan 0.000 0.455 395 R N 0.450 120.888 120.500 -0.104 0.000 2.159 395 R HA -0.212 4.128 4.340 0.000 0.000 0.237 395 R C 1.853 178.122 176.300 -0.052 0.000 1.131 395 R CA 1.792 57.852 56.100 -0.066 0.000 0.982 395 R CB -0.483 29.771 30.300 -0.077 0.000 0.868 395 R HN 0.517 nan 8.270 nan 0.000 0.453 396 Q N 0.378 120.139 119.800 -0.066 0.000 2.472 396 Q HA 0.091 4.432 4.340 0.000 0.000 0.208 396 Q C 0.074 176.036 176.000 -0.064 0.000 0.958 396 Q CA 0.183 55.942 55.803 -0.073 0.000 0.932 396 Q CB 0.387 29.071 28.738 -0.089 0.000 1.007 396 Q HN 0.319 nan 8.270 nan 0.000 0.508 397 I N 1.242 121.796 120.570 -0.027 0.000 2.320 397 I HA 0.300 4.470 4.170 0.000 0.000 0.283 397 I C -0.102 175.980 176.117 -0.058 0.000 1.086 397 I CA -0.087 61.212 61.300 -0.002 0.000 1.539 397 I CB -0.893 37.164 38.000 0.094 0.000 1.504 397 I HN -0.100 nan 8.210 nan 0.000 0.661 398 A N 5.934 128.675 122.820 -0.132 0.000 2.606 398 A HA 0.825 5.145 4.320 0.000 0.000 0.293 398 A C -2.849 174.573 177.584 -0.269 0.000 1.082 398 A CA -1.038 50.885 52.037 -0.191 0.000 0.685 398 A CB 1.817 20.825 19.000 0.014 0.000 1.284 398 A HN 0.120 nan 8.150 nan 0.000 0.408 399 P HA 0.320 nan 4.420 nan 0.000 0.269 399 P C 0.823 178.043 177.300 -0.133 0.000 1.209 399 P CA 1.691 64.633 63.100 -0.264 0.000 0.776 399 P CB 0.770 32.339 31.700 -0.218 0.000 0.876 400 G N 0.505 109.229 108.800 -0.127 0.000 2.176 400 G HA2 -0.181 3.779 3.960 0.000 0.000 0.252 400 G HA3 -0.181 3.779 3.960 0.000 0.000 0.252 400 G C 0.045 174.898 174.900 -0.080 0.000 1.024 400 G CA -0.154 44.896 45.100 -0.082 0.000 0.755 400 G HN 0.590 nan 8.290 nan 0.000 0.507 401 Q N -0.100 119.636 119.800 -0.107 0.000 2.241 401 Q HA 0.770 5.110 4.340 0.000 0.000 0.262 401 Q C 0.388 176.320 176.000 -0.114 0.000 1.014 401 Q CA 0.322 56.066 55.803 -0.098 0.000 0.885 401 Q CB 1.951 30.629 28.738 -0.100 0.000 1.311 401 Q HN 0.688 nan 8.270 nan 0.000 0.461 402 T N -2.554 111.934 114.554 -0.109 0.000 2.909 402 T HA 0.899 5.250 4.350 0.000 0.000 0.299 402 T C -0.091 174.524 174.700 -0.142 0.000 1.073 402 T CA -0.444 61.578 62.100 -0.130 0.000 0.999 402 T CB 2.164 70.964 68.868 -0.113 0.000 1.098 402 T HN 0.818 nan 8.240 nan 0.000 0.477 403 G N 0.192 108.879 108.800 -0.188 0.000 2.352 403 G HA2 0.378 4.338 3.960 0.000 0.000 0.302 403 G HA3 0.378 4.338 3.960 0.000 0.000 0.302 403 G C 0.521 175.262 174.900 -0.264 0.000 1.370 403 G CA 0.142 45.124 45.100 -0.197 0.000 0.918 403 G HN 1.701 nan 8.290 nan 0.000 0.610 404 V N -0.753 119.018 119.914 -0.237 0.000 2.317 404 V HA -0.193 3.927 4.120 0.000 0.000 0.251 404 V C 2.493 178.511 176.094 -0.128 0.000 1.065 404 V CA 2.280 64.457 62.300 -0.206 0.000 1.049 404 V CB -0.989 30.802 31.823 -0.052 0.000 0.651 404 V HN 0.692 nan 8.190 nan 0.000 0.450 405 I N 1.536 122.023 120.570 -0.138 0.000 2.133 405 I HA -0.097 4.073 4.170 0.000 0.000 0.238 405 I C 3.004 179.072 176.117 -0.082 0.000 1.074 405 I CA 2.070 63.319 61.300 -0.085 0.000 1.342 405 I CB -1.875 36.065 38.000 -0.101 0.000 1.053 405 I HN 0.415 nan 8.210 nan 0.000 0.404 406 A N 0.515 123.260 122.820 -0.125 0.000 1.933 406 A HA -0.194 4.126 4.320 0.000 0.000 0.218 406 A C 1.934 179.430 177.584 -0.146 0.000 1.175 406 A CA 1.895 53.847 52.037 -0.142 0.000 0.628 406 A CB -0.528 18.380 19.000 -0.153 0.000 0.814 406 A HN 0.440 nan 8.150 nan 0.000 0.444 407 D N -2.003 118.284 120.400 -0.188 0.000 2.213 407 D HA -0.013 4.627 4.640 0.000 0.000 0.205 407 D C 0.639 176.960 176.300 0.035 0.000 0.961 407 D CA 1.031 54.914 54.000 -0.195 0.000 0.853 407 D CB -0.067 40.466 40.800 -0.445 0.000 0.967 407 D HN 0.557 nan 8.370 nan 0.000 0.496 408 Y N -0.081 120.208 120.300 -0.019 0.000 2.500 408 Y HA 0.310 4.860 4.550 0.000 0.000 0.246 408 Y C 1.464 177.408 175.900 0.073 0.000 1.146 408 Y CA -0.582 57.525 58.100 0.010 0.000 1.230 408 Y CB 0.193 38.648 38.460 -0.009 0.000 1.214 408 Y HN -0.060 nan 8.280 nan 0.000 0.526 409 N N -1.591 117.238 118.700 0.215 0.000 2.486 409 N HA 0.023 4.763 4.740 0.000 0.000 0.242 409 N C -0.989 174.660 175.510 0.232 0.000 1.083 409 N CA 0.428 53.623 53.050 0.243 0.000 0.844 409 N CB 1.466 40.078 38.487 0.208 0.000 1.527 409 N HN 0.116 nan 8.380 nan 0.000 0.462 410 Y N 1.542 121.753 120.300 -0.147 0.000 2.314 410 Y HA 0.303 4.853 4.550 0.000 0.000 0.317 410 Y C -1.632 174.042 175.900 -0.377 0.000 1.234 410 Y CA -0.791 57.072 58.100 -0.395 0.000 1.111 410 Y CB 1.133 39.090 38.460 -0.839 0.000 1.283 410 Y HN -0.262 nan 8.280 nan 0.000 0.418 411 K N 6.264 126.206 120.400 -0.764 0.000 2.375 411 K HA 0.738 5.058 4.320 0.000 0.000 0.249 411 K C -1.879 174.127 176.600 -0.990 0.000 0.942 411 K CA -0.686 55.216 56.287 -0.641 0.000 0.806 411 K CB 1.540 33.799 32.500 -0.402 0.000 1.227 411 K HN 0.772 nan 8.250 nan 0.000 0.430 412 L N 4.747 125.489 121.223 -0.801 0.000 2.334 412 L HA 0.549 4.889 4.340 0.000 0.000 0.275 412 L C -1.848 174.607 176.870 -0.692 0.000 1.036 412 L CA -2.222 52.022 54.840 -0.993 0.000 0.807 412 L CB 1.656 43.130 42.059 -0.975 0.000 1.231 412 L HN 0.690 nan 8.230 nan 0.000 0.438 413 P HA 0.070 nan 4.420 nan 0.000 0.282 413 P C -0.770 176.438 177.300 -0.154 0.000 1.286 413 P CA -0.173 62.759 63.100 -0.281 0.000 0.777 413 P CB 0.930 32.566 31.700 -0.107 0.000 1.184 414 D N -1.274 119.087 120.400 -0.064 0.000 2.301 414 D HA -0.065 4.575 4.640 0.000 0.000 0.206 414 D C 0.718 177.046 176.300 0.047 0.000 0.979 414 D CA 0.869 54.856 54.000 -0.022 0.000 0.874 414 D CB -0.373 40.416 40.800 -0.018 0.000 0.968 414 D HN 0.460 nan 8.370 nan 0.000 0.510 415 D N 0.411 120.853 120.400 0.071 0.000 2.561 415 D HA -0.053 4.587 4.640 0.000 0.000 0.232 415 D C -0.030 176.364 176.300 0.157 0.000 1.198 415 D CA -0.758 53.303 54.000 0.102 0.000 0.826 415 D CB -0.944 39.904 40.800 0.081 0.000 0.992 415 D HN -0.022 nan 8.370 nan 0.000 0.490 416 F N 1.808 121.751 119.950 -0.012 0.000 2.623 416 F HA 0.126 4.653 4.527 0.000 0.000 0.386 416 F C 0.213 176.076 175.800 0.105 0.000 1.068 416 F CA -0.197 57.802 58.000 -0.001 0.000 1.265 416 F CB 0.712 39.608 39.000 -0.174 0.000 1.026 416 F HN 0.029 nan 8.300 nan 0.000 0.568 417 M N 6.969 126.240 119.600 -0.549 0.000 2.182 417 M HA 0.597 5.077 4.480 0.000 0.000 0.285 417 M C -0.572 175.341 176.300 -0.645 0.000 0.956 417 M CA 0.093 55.143 55.300 -0.417 0.000 0.878 417 M CB 0.537 33.092 32.600 -0.076 0.000 1.373 417 M HN 0.680 nan 8.290 nan 0.000 0.393 418 G N 1.089 109.348 108.800 -0.903 0.000 2.341 418 G HA2 0.553 4.513 3.960 0.000 0.000 0.299 418 G HA3 0.553 4.513 3.960 0.000 0.000 0.299 418 G C -1.882 173.106 174.900 0.147 0.000 1.274 418 G CA -0.651 44.259 45.100 -0.316 0.000 0.853 418 G HN 0.596 nan 8.290 nan 0.000 0.493 419 c N -0.626 118.201 118.600 0.378 0.000 2.707 419 c HA 0.810 5.380 4.570 0.000 0.000 0.313 419 c C -0.117 174.219 174.090 0.410 0.000 1.209 419 c CA -0.576 56.038 56.329 0.476 0.000 1.635 419 c CB 1.229 44.009 42.510 0.451 0.000 2.206 419 c HN 0.599 nan 8.230 nan 0.000 0.485 420 V N 3.319 123.470 119.914 0.395 0.000 2.376 420 V HA 0.473 4.594 4.120 0.000 0.000 0.287 420 V C -0.672 175.481 176.094 0.099 0.000 1.015 420 V CA -0.176 62.252 62.300 0.214 0.000 0.834 420 V CB 1.033 32.994 31.823 0.230 0.000 1.001 420 V HN 0.634 nan 8.190 nan 0.000 0.428 421 L N 4.401 125.597 121.223 -0.046 0.000 2.325 421 L HA 0.954 5.294 4.340 0.000 0.000 0.278 421 L C 0.230 177.181 176.870 0.135 0.000 1.023 421 L CA -0.039 54.739 54.840 -0.104 0.000 0.811 421 L CB 1.870 43.650 42.059 -0.466 0.000 1.249 421 L HN 0.751 nan 8.230 nan 0.000 0.431 422 A N 2.045 125.045 122.820 0.300 0.000 2.539 422 A HA 0.909 5.229 4.320 0.000 0.000 0.296 422 A C -2.144 175.712 177.584 0.455 0.000 1.073 422 A CA -0.503 51.691 52.037 0.262 0.000 0.700 422 A CB 1.386 20.432 19.000 0.077 0.000 1.296 422 A HN 0.798 nan 8.150 nan 0.000 0.405 423 W N 1.666 122.896 121.300 -0.116 0.000 3.479 423 W HA 0.566 5.226 4.660 0.000 0.000 0.304 423 W C -0.979 175.161 176.519 -0.632 0.000 1.243 423 W CA -0.744 56.353 57.345 -0.413 0.000 1.202 423 W CB 0.901 29.747 29.460 -1.023 0.000 1.346 423 W HN 0.670 nan 8.180 nan 0.000 0.539 424 N N 1.983 120.274 118.700 -0.682 0.000 2.454 424 N HA 0.106 4.846 4.740 0.000 0.000 0.260 424 N C 0.098 175.182 175.510 -0.711 0.000 1.218 424 N CA 1.338 53.670 53.050 -1.197 0.000 0.904 424 N CB 1.187 39.224 38.487 -0.750 0.000 1.065 424 N HN 0.661 nan 8.380 nan 0.000 0.462 425 T N 0.802 114.884 114.554 -0.786 0.000 3.584 425 T HA 0.213 4.564 4.350 0.000 0.000 0.259 425 T C 1.222 175.672 174.700 -0.417 0.000 1.009 425 T CA -0.675 61.123 62.100 -0.504 0.000 1.103 425 T CB 0.227 68.742 68.868 -0.589 0.000 1.099 425 T HN 0.581 nan 8.240 nan 0.000 0.539 426 R N 1.889 122.171 120.500 -0.363 0.000 2.080 426 R HA -0.068 4.272 4.340 0.000 0.000 0.236 426 R C 1.542 177.751 176.300 -0.151 0.000 1.137 426 R CA 1.620 57.570 56.100 -0.251 0.000 0.943 426 R CB -0.233 29.965 30.300 -0.170 0.000 0.846 426 R HN 0.315 nan 8.270 nan 0.000 0.431 427 N N 0.286 118.919 118.700 -0.112 0.000 2.573 427 N HA -0.086 4.654 4.740 0.000 0.000 0.187 427 N C 1.423 176.902 175.510 -0.052 0.000 1.107 427 N CA 0.940 53.954 53.050 -0.060 0.000 0.918 427 N CB 0.165 38.629 38.487 -0.038 0.000 0.966 427 N HN 0.420 nan 8.380 nan 0.000 0.448 428 I N -0.217 120.302 120.570 -0.085 0.000 3.132 428 I HA -0.019 4.151 4.170 0.000 0.000 0.255 428 I C 0.828 176.919 176.117 -0.044 0.000 1.118 428 I CA 0.485 61.752 61.300 -0.056 0.000 1.463 428 I CB 0.220 38.182 38.000 -0.065 0.000 1.356 428 I HN -0.159 nan 8.210 nan 0.000 0.463 429 D N 1.463 121.796 120.400 -0.112 0.000 2.349 429 D HA 0.239 4.879 4.640 0.000 0.000 0.214 429 D C 0.503 176.793 176.300 -0.017 0.000 1.063 429 D CA 0.262 54.245 54.000 -0.028 0.000 0.847 429 D CB 0.781 41.493 40.800 -0.146 0.000 0.933 429 D HN 0.158 nan 8.370 nan 0.000 0.513 430 A N 0.167 122.943 122.820 -0.074 0.000 2.294 430 A HA 0.654 4.974 4.320 0.000 0.000 0.330 430 A C 0.078 177.664 177.584 0.004 0.000 1.133 430 A CA -0.182 51.848 52.037 -0.010 0.000 0.836 430 A CB 1.555 20.535 19.000 -0.034 0.000 1.190 430 A HN -0.057 nan 8.150 nan 0.000 0.492 431 T N -0.243 114.306 114.554 -0.008 0.000 2.909 431 T HA 0.354 4.704 4.350 0.000 0.000 0.299 431 T C 1.310 176.000 174.700 -0.016 0.000 1.073 431 T CA 0.303 62.391 62.100 -0.021 0.000 0.999 431 T CB 1.739 70.584 68.868 -0.038 0.000 1.098 431 T HN 0.848 nan 8.240 nan 0.000 0.477 432 S N 1.221 116.936 115.700 0.024 0.000 2.359 432 S HA -0.155 4.315 4.470 0.000 0.000 0.223 432 S C 2.097 176.760 174.600 0.106 0.000 1.039 432 S CA 2.625 60.869 58.200 0.073 0.000 1.042 432 S CB -0.370 62.864 63.200 0.057 0.000 0.915 432 S HN 0.781 nan 8.310 nan 0.000 0.439 433 T N -0.138 114.437 114.554 0.034 0.000 3.088 433 T HA 0.400 4.750 4.350 0.000 0.000 0.259 433 T C 0.554 175.145 174.700 -0.181 0.000 1.122 433 T CA 1.201 63.330 62.100 0.048 0.000 1.095 433 T CB -0.696 68.200 68.868 0.045 0.000 0.930 433 T HN 1.033 nan 8.240 nan 0.000 0.508 434 G N 1.361 109.874 108.800 -0.478 0.000 3.055 434 G HA2 -0.023 3.937 3.960 0.000 0.000 0.685 434 G HA3 -0.023 3.937 3.960 0.000 0.000 0.685 434 G C -1.079 173.615 174.900 -0.344 0.000 1.212 434 G CA -0.613 43.883 45.100 -1.006 0.000 0.822 434 G HN 0.485 nan 8.290 nan 0.000 0.610 435 N N 0.818 119.329 118.700 -0.315 0.000 2.476 435 N HA 0.589 5.329 4.740 0.000 0.000 0.257 435 N C -0.002 175.437 175.510 -0.118 0.000 0.970 435 N CA -0.988 52.033 53.050 -0.048 0.000 0.938 435 N CB 0.742 39.283 38.487 0.090 0.000 1.144 435 N HN 0.442 nan 8.380 nan 0.000 0.500 436 Y N 1.801 122.099 120.300 -0.002 0.000 2.607 436 Y HA 0.339 4.889 4.550 0.000 0.000 0.266 436 Y C 1.499 177.415 175.900 0.026 0.000 1.178 436 Y CA -0.440 57.665 58.100 0.009 0.000 1.226 436 Y CB 0.116 38.562 38.460 -0.022 0.000 1.144 436 Y HN 0.554 nan 8.280 nan 0.000 0.528 437 N N -0.109 118.661 118.700 0.116 0.000 2.244 437 N HA -0.153 4.587 4.740 0.000 0.000 0.183 437 N C -0.367 175.154 175.510 0.019 0.000 1.016 437 N CA 0.941 53.988 53.050 -0.005 0.000 0.866 437 N CB -0.116 38.276 38.487 -0.158 0.000 0.980 437 N HN 0.252 nan 8.380 nan 0.000 0.430 438 Y N 1.543 121.993 120.300 0.250 0.000 2.335 438 Y HA 0.192 4.742 4.550 0.000 0.000 0.331 438 Y C 0.662 176.771 175.900 0.349 0.000 1.094 438 Y CA 0.102 58.417 58.100 0.359 0.000 1.253 438 Y CB 0.712 39.492 38.460 0.534 0.000 1.203 438 Y HN -0.223 nan 8.280 nan 0.000 0.508 439 K N 2.692 123.392 120.400 0.501 0.000 2.349 439 K HA 0.670 4.990 4.320 0.000 0.000 0.243 439 K C -1.693 175.103 176.600 0.327 0.000 1.058 439 K CA -1.129 55.292 56.287 0.224 0.000 0.871 439 K CB 2.376 34.938 32.500 0.104 0.000 1.337 439 K HN 0.569 nan 8.250 nan 0.000 0.469 440 Y N -2.098 118.203 120.300 0.002 0.000 2.552 440 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 440 Y C -1.137 174.766 175.900 0.006 0.000 1.094 440 Y CA -1.322 56.806 58.100 0.045 0.000 1.028 440 Y CB 1.182 39.539 38.460 -0.172 0.000 1.321 440 Y HN 0.425 nan 8.280 nan 0.000 0.456 441 R N 2.603 123.229 120.500 0.211 0.000 2.298 441 R HA 0.222 4.562 4.340 0.000 0.000 0.310 441 R C -0.741 175.734 176.300 0.291 0.000 1.068 441 R CA -0.278 55.867 56.100 0.075 0.000 0.957 441 R CB 0.308 30.625 30.300 0.028 0.000 1.003 441 R HN 0.986 nan 8.270 nan 0.000 0.454 442 Y N 3.490 123.796 120.300 0.010 0.000 2.500 442 Y HA 0.409 4.959 4.550 0.000 0.000 0.246 442 Y C -1.024 174.858 175.900 -0.029 0.000 1.146 442 Y CA -0.621 57.560 58.100 0.136 0.000 1.230 442 Y CB 0.592 39.104 38.460 0.088 0.000 1.214 442 Y HN 0.246 nan 8.280 nan 0.000 0.526 443 L N 2.481 123.185 121.223 -0.866 0.000 2.438 443 L HA 0.668 5.008 4.340 0.000 0.000 0.270 443 L C -0.828 175.241 176.870 -1.334 0.000 0.972 443 L CA -0.909 53.125 54.840 -1.343 0.000 0.831 443 L CB 2.536 43.422 42.059 -1.954 0.000 1.273 443 L HN 0.174 nan 8.230 nan 0.000 0.405 444 R N 1.007 120.663 120.500 -1.406 0.000 2.644 444 R HA 0.315 4.655 4.340 0.000 0.000 0.257 444 R C -1.496 174.482 176.300 -0.536 0.000 1.082 444 R CA -0.765 54.769 56.100 -0.944 0.000 0.927 444 R CB 1.400 31.034 30.300 -1.110 0.000 1.258 444 R HN 0.564 nan 8.270 nan 0.000 0.459 445 H N 2.092 121.150 119.070 -0.021 0.000 3.067 445 H HA 0.316 4.872 4.556 0.000 0.000 0.265 445 H C 0.503 175.841 175.328 0.016 0.000 1.234 445 H CA 1.127 57.208 56.048 0.055 0.000 1.452 445 H CB 0.774 30.574 29.762 0.064 0.000 1.527 445 H HN 0.931 nan 8.280 nan 0.000 0.486 446 G N 3.015 111.901 108.800 0.144 0.000 2.705 446 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 446 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 446 G C -0.245 174.753 174.900 0.163 0.000 1.285 446 G CA -0.611 44.572 45.100 0.139 0.000 0.800 446 G HN 0.628 nan 8.290 nan 0.000 0.611 447 K N 0.640 121.156 120.400 0.193 0.000 2.209 447 K HA 0.817 5.138 4.320 0.000 0.000 0.238 447 K C 0.562 177.236 176.600 0.122 0.000 1.028 447 K CA -1.022 55.403 56.287 0.230 0.000 0.935 447 K CB 1.144 33.732 32.500 0.147 0.000 1.162 447 K HN 0.458 nan 8.250 nan 0.000 0.485 448 L N 0.775 122.062 121.223 0.107 0.000 2.439 448 L HA 0.362 4.702 4.340 0.000 0.000 0.261 448 L C 0.536 177.401 176.870 -0.008 0.000 1.153 448 L CA -0.829 54.043 54.840 0.054 0.000 0.808 448 L CB 0.619 42.713 42.059 0.058 0.000 1.126 448 L HN 0.509 nan 8.230 nan 0.000 0.460 449 R N 1.042 121.535 120.500 -0.012 0.000 2.573 449 R HA 0.379 4.719 4.340 0.000 0.000 0.272 449 R C -2.384 173.847 176.300 -0.114 0.000 1.009 449 R CA -1.869 54.203 56.100 -0.046 0.000 1.059 449 R CB 0.584 30.881 30.300 -0.005 0.000 1.112 449 R HN 0.302 nan 8.270 nan 0.000 0.517 450 P HA -0.124 nan 4.420 nan 0.000 0.261 450 P C -0.744 176.387 177.300 -0.283 0.000 1.165 450 P CA 0.719 63.562 63.100 -0.429 0.000 0.759 450 P CB 0.094 31.547 31.700 -0.411 0.000 0.772 451 F N -0.799 118.972 119.950 -0.298 0.000 3.034 451 F HA -0.222 4.305 4.527 0.000 0.000 0.286 451 F C 0.840 176.736 175.800 0.161 0.000 0.804 451 F CA 0.867 58.773 58.000 -0.156 0.000 1.161 451 F CB -2.143 36.814 39.000 -0.072 0.000 1.317 451 F HN 0.354 nan 8.300 nan 0.000 0.453 452 E N 1.134 121.474 120.200 0.233 0.000 2.216 452 E HA 0.502 4.852 4.350 0.000 0.000 0.279 452 E C 0.151 176.985 176.600 0.390 0.000 0.997 452 E CA -0.816 55.738 56.400 0.256 0.000 0.817 452 E CB 1.193 30.968 29.700 0.126 0.000 1.096 452 E HN 0.334 nan 8.360 nan 0.000 0.393 453 R N 2.922 123.587 120.500 0.275 0.000 2.711 453 R HA 0.279 4.619 4.340 0.000 0.000 0.284 453 R C -1.597 174.756 176.300 0.088 0.000 0.968 453 R CA -0.602 55.598 56.100 0.166 0.000 0.924 453 R CB 1.397 31.494 30.300 -0.338 0.000 1.162 453 R HN 0.516 nan 8.270 nan 0.000 0.465 454 D N 4.677 125.151 120.400 0.124 0.000 2.602 454 D HA 0.184 4.824 4.640 0.000 0.000 0.245 454 D C -0.079 176.327 176.300 0.176 0.000 1.325 454 D CA -0.541 53.527 54.000 0.113 0.000 0.952 454 D CB 1.220 42.084 40.800 0.106 0.000 1.317 454 D HN 0.632 nan 8.370 nan 0.000 0.577 455 I N 1.346 122.000 120.570 0.140 0.000 3.707 455 I HA 0.227 4.397 4.170 0.000 0.000 0.330 455 I C 1.293 177.492 176.117 0.137 0.000 1.572 455 I CA -0.494 60.942 61.300 0.227 0.000 1.104 455 I CB 0.368 38.463 38.000 0.158 0.000 1.240 455 I HN 0.170 nan 8.210 nan 0.000 0.475 456 S N 1.578 117.329 115.700 0.085 0.000 2.414 456 S HA -0.314 4.156 4.470 0.000 0.000 0.225 456 S C 1.177 175.815 174.600 0.063 0.000 1.041 456 S CA 1.660 59.896 58.200 0.060 0.000 1.114 456 S CB -0.903 62.323 63.200 0.044 0.000 1.064 456 S HN 0.843 nan 8.310 nan 0.000 0.420 457 N N -0.142 118.584 118.700 0.042 0.000 2.791 457 N HA -0.138 4.602 4.740 0.000 0.000 0.250 457 N C -1.455 174.145 175.510 0.150 0.000 1.082 457 N CA 0.128 53.221 53.050 0.071 0.000 0.680 457 N CB -1.135 37.387 38.487 0.058 0.000 0.918 457 N HN 0.341 nan 8.380 nan 0.000 0.555 458 V N 2.520 122.507 119.914 0.122 0.000 2.444 458 V HA 0.461 4.581 4.120 0.000 0.000 0.294 458 V C -1.780 174.348 176.094 0.057 0.000 1.022 458 V CA -1.174 61.187 62.300 0.102 0.000 0.850 458 V CB 1.711 33.569 31.823 0.058 0.000 0.992 458 V HN 0.191 nan 8.190 nan 0.000 0.426 459 P HA -0.131 nan 4.420 nan 0.000 0.252 459 P C -0.534 176.709 177.300 -0.094 0.000 1.147 459 P CA 0.428 63.359 63.100 -0.280 0.000 0.779 459 P CB 0.066 31.459 31.700 -0.512 0.000 0.733 460 F N 3.406 123.257 119.950 -0.164 0.000 2.418 460 F HA 0.361 4.888 4.527 0.000 0.000 0.341 460 F C 0.540 176.328 175.800 -0.021 0.000 1.120 460 F CA 0.522 58.458 58.000 -0.106 0.000 1.232 460 F CB 1.080 39.968 39.000 -0.186 0.000 1.175 460 F HN 0.287 nan 8.300 nan 0.000 0.569 461 S N 6.105 121.229 115.700 -0.959 0.000 2.548 461 S HA 0.423 4.893 4.470 0.000 0.000 0.276 461 S C -1.943 172.156 174.600 -0.836 0.000 1.129 461 S CA -1.468 56.376 58.200 -0.593 0.000 0.931 461 S CB 1.826 64.842 63.200 -0.307 0.000 1.068 461 S HN 0.483 nan 8.310 nan 0.000 0.480 462 P HA -0.066 nan 4.420 nan 0.000 0.215 462 P C -0.005 177.264 177.300 -0.051 0.000 1.153 462 P CA 1.360 64.411 63.100 -0.081 0.000 0.853 462 P CB -0.044 31.697 31.700 0.069 0.000 0.788 463 D N -0.911 119.417 120.400 -0.121 0.000 2.889 463 D HA 0.322 4.962 4.640 0.000 0.000 0.243 463 D C 1.217 177.379 176.300 -0.230 0.000 1.270 463 D CA 0.182 54.097 54.000 -0.141 0.000 0.838 463 D CB -1.114 39.628 40.800 -0.097 0.000 1.040 463 D HN 0.078 nan 8.370 nan 0.000 0.480 464 G N 1.271 109.855 108.800 -0.360 0.000 2.352 464 G HA2 -0.346 3.614 3.960 0.000 0.000 0.295 464 G HA3 -0.346 3.614 3.960 0.000 0.000 0.295 464 G C 0.327 175.094 174.900 -0.221 0.000 0.991 464 G CA 0.328 45.188 45.100 -0.400 0.000 0.796 464 G HN 0.172 nan 8.290 nan 0.000 0.511 465 K N 0.769 121.056 120.400 -0.187 0.000 2.284 465 K HA 0.319 4.639 4.320 0.000 0.000 0.287 465 K C -2.286 174.233 176.600 -0.135 0.000 1.081 465 K CA -2.006 54.196 56.287 -0.141 0.000 0.910 465 K CB 1.102 33.529 32.500 -0.122 0.000 1.088 465 K HN 0.052 nan 8.250 nan 0.000 0.478 466 P HA -0.070 nan 4.420 nan 0.000 0.260 466 P C -0.209 177.024 177.300 -0.111 0.000 1.185 466 P CA 0.031 63.072 63.100 -0.100 0.000 0.763 466 P CB 0.252 31.908 31.700 -0.073 0.000 0.776 467 c N 0.725 119.243 118.600 -0.137 0.000 3.307 467 c HA 0.864 5.434 4.570 0.000 0.000 0.350 467 c C -0.646 173.335 174.090 -0.182 0.000 1.549 467 c CA -0.547 55.691 56.329 -0.152 0.000 1.396 467 c CB 1.384 43.789 42.510 -0.176 0.000 1.970 467 c HN 0.438 nan 8.230 nan 0.000 0.441 468 T N 2.466 116.908 114.554 -0.187 0.000 3.355 468 T HA 0.470 4.820 4.350 0.000 0.000 0.324 468 T C -2.864 171.719 174.700 -0.195 0.000 0.932 468 T CA -0.007 61.973 62.100 -0.200 0.000 1.032 468 T CB 1.342 70.147 68.868 -0.106 0.000 1.027 468 T HN 0.804 nan 8.240 nan 0.000 0.456 469 P HA 0.160 nan 4.420 nan 0.000 0.269 469 P C -1.773 175.487 177.300 -0.067 0.000 1.217 469 P CA -0.873 62.112 63.100 -0.191 0.000 0.783 469 P CB 0.161 31.716 31.700 -0.242 0.000 0.898 470 P HA 0.019 nan 4.420 nan 0.000 0.259 470 P C 0.431 177.669 177.300 -0.103 0.000 1.307 470 P CA 0.171 63.235 63.100 -0.060 0.000 0.768 470 P CB -0.487 31.198 31.700 -0.026 0.000 1.199 471 A N 0.674 123.416 122.820 -0.130 0.000 2.547 471 A HA 0.075 4.395 4.320 0.000 0.000 0.233 471 A C 0.273 177.748 177.584 -0.182 0.000 1.067 471 A CA -0.221 51.731 52.037 -0.141 0.000 0.763 471 A CB -0.248 18.660 19.000 -0.152 0.000 1.007 471 A HN 0.284 nan 8.150 nan 0.000 0.506 472 L N 1.705 122.835 121.223 -0.155 0.000 2.397 472 L HA 0.220 4.560 4.340 0.000 0.000 0.271 472 L C 0.612 177.350 176.870 -0.221 0.000 1.148 472 L CA 0.569 55.307 54.840 -0.171 0.000 0.825 472 L CB -0.119 41.877 42.059 -0.105 0.000 1.117 472 L HN 0.815 nan 8.230 nan 0.000 0.456 473 N N 1.778 120.295 118.700 -0.304 0.000 2.735 473 N HA -0.240 4.501 4.740 0.000 0.000 0.248 473 N C -0.834 174.449 175.510 -0.379 0.000 1.083 473 N CA 1.068 53.938 53.050 -0.300 0.000 0.703 473 N CB -1.592 36.858 38.487 -0.061 0.000 1.005 473 N HN 0.571 nan 8.380 nan 0.000 0.550 474 c N 1.921 120.139 118.600 -0.636 0.000 2.407 474 c HA 0.589 5.160 4.570 0.000 0.000 0.328 474 c C -0.844 172.939 174.090 -0.512 0.000 1.137 474 c CA -0.642 55.433 56.329 -0.424 0.000 1.390 474 c CB -0.422 41.885 42.510 -0.338 0.000 1.989 474 c HN 0.266 nan 8.230 nan 0.000 0.432 475 Y N 2.147 122.395 120.300 -0.087 0.000 2.485 475 Y HA 0.575 5.125 4.550 0.000 0.000 0.345 475 Y C -0.168 175.673 175.900 -0.099 0.000 0.998 475 Y CA -1.444 56.622 58.100 -0.057 0.000 1.059 475 Y CB 0.459 38.979 38.460 0.101 0.000 1.234 475 Y HN 0.669 nan 8.280 nan 0.000 0.461 476 W N 4.477 125.893 121.300 0.193 0.000 2.216 476 W HA 0.244 4.905 4.660 0.000 0.000 0.326 476 W C -1.319 175.202 176.519 0.003 0.000 1.319 476 W CA -1.260 56.131 57.345 0.077 0.000 1.213 476 W CB 0.445 29.930 29.460 0.041 0.000 1.171 476 W HN 0.416 nan 8.180 nan 0.000 0.557 477 P HA -0.108 nan 4.420 nan 0.000 0.221 477 P C 0.008 177.203 177.300 -0.174 0.000 1.150 477 P CA 1.279 64.242 63.100 -0.227 0.000 0.800 477 P CB 0.475 32.064 31.700 -0.186 0.000 0.787 478 L N 0.290 121.483 121.223 -0.050 0.000 2.289 478 L HA 0.379 4.719 4.340 0.000 0.000 0.285 478 L C 0.432 177.243 176.870 -0.099 0.000 1.049 478 L CA -0.734 54.012 54.840 -0.157 0.000 0.804 478 L CB 0.665 42.517 42.059 -0.346 0.000 1.195 478 L HN -0.139 nan 8.230 nan 0.000 0.428 479 N N 0.853 119.336 118.700 -0.361 0.000 2.370 479 N HA 0.282 5.022 4.740 0.000 0.000 0.303 479 N C -1.259 173.875 175.510 -0.626 0.000 1.103 479 N CA -0.580 52.139 53.050 -0.553 0.000 0.848 479 N CB 1.460 39.394 38.487 -0.921 0.000 1.235 479 N HN 0.406 nan 8.380 nan 0.000 0.496 480 D N 1.219 121.441 120.400 -0.297 0.000 2.255 480 D HA 0.136 4.776 4.640 0.000 0.000 0.249 480 D C -0.524 175.774 176.300 -0.004 0.000 1.078 480 D CA 0.254 54.204 54.000 -0.083 0.000 0.896 480 D CB 0.463 41.350 40.800 0.146 0.000 1.194 480 D HN 0.399 nan 8.370 nan 0.000 0.429 481 Y N 0.162 120.444 120.300 -0.031 0.000 2.304 481 Y HA 0.410 4.960 4.550 0.000 0.000 0.327 481 Y C 1.238 176.792 175.900 -0.578 0.000 1.209 481 Y CA -0.534 57.398 58.100 -0.280 0.000 1.299 481 Y CB 1.483 39.569 38.460 -0.624 0.000 1.249 481 Y HN 0.332 nan 8.280 nan 0.000 0.519 482 G N 3.826 112.375 108.800 -0.419 0.000 2.716 482 G HA2 0.439 4.399 3.960 0.000 0.000 0.333 482 G HA3 0.439 4.399 3.960 0.000 0.000 0.333 482 G C -1.533 173.170 174.900 -0.328 0.000 1.168 482 G CA -0.296 44.369 45.100 -0.726 0.000 1.064 482 G HN 0.283 nan 8.290 nan 0.000 0.479 483 F N 2.523 122.326 119.950 -0.246 0.000 2.350 483 F HA 0.489 5.016 4.527 0.000 0.000 0.365 483 F C -0.196 175.524 175.800 -0.133 0.000 1.122 483 F CA -1.418 56.536 58.000 -0.078 0.000 1.139 483 F CB 0.714 39.676 39.000 -0.063 0.000 1.220 483 F HN 0.321 nan 8.300 nan 0.000 0.499 484 Y N -0.241 120.146 120.300 0.145 0.000 2.567 484 Y HA 0.326 4.876 4.550 0.000 0.000 0.333 484 Y C 1.383 177.315 175.900 0.054 0.000 1.106 484 Y CA -1.207 56.937 58.100 0.075 0.000 1.157 484 Y CB 1.430 39.917 38.460 0.045 0.000 1.277 484 Y HN 0.484 nan 8.280 nan 0.000 0.490 485 T N -4.487 110.184 114.554 0.195 0.000 3.144 485 T HA 0.023 4.373 4.350 0.000 0.000 0.249 485 T C 0.728 175.484 174.700 0.094 0.000 1.089 485 T CA 0.741 62.900 62.100 0.099 0.000 0.989 485 T CB -0.638 68.266 68.868 0.060 0.000 0.992 485 T HN 0.765 nan 8.240 nan 0.000 0.540 486 T N -1.486 113.143 114.554 0.125 0.000 3.111 486 T HA 0.238 4.589 4.350 0.000 0.000 0.284 486 T C 0.761 175.472 174.700 0.017 0.000 0.983 486 T CA 0.046 62.182 62.100 0.060 0.000 0.900 486 T CB 0.057 68.954 68.868 0.048 0.000 1.132 486 T HN 0.496 nan 8.240 nan 0.000 0.531 487 T N -0.365 114.213 114.554 0.039 0.000 2.862 487 T HA 0.676 5.026 4.350 0.000 0.000 0.276 487 T C 0.985 175.722 174.700 0.061 0.000 0.974 487 T CA -0.281 61.811 62.100 -0.014 0.000 0.966 487 T CB 0.769 69.628 68.868 -0.016 0.000 1.072 487 T HN 0.333 nan 8.240 nan 0.000 0.538 488 G N -0.546 108.303 108.800 0.082 0.000 2.630 488 G HA2 0.286 4.246 3.960 0.000 0.000 0.236 488 G HA3 0.286 4.246 3.960 0.000 0.000 0.236 488 G C 0.837 175.880 174.900 0.238 0.000 1.248 488 G CA -0.502 44.707 45.100 0.182 0.000 0.844 488 G HN 0.932 nan 8.290 nan 0.000 0.588 489 I N 1.056 121.724 120.570 0.162 0.000 2.335 489 I HA -0.127 4.043 4.170 0.000 0.000 0.251 489 I C 2.499 178.712 176.117 0.160 0.000 1.129 489 I CA 1.750 63.140 61.300 0.149 0.000 1.402 489 I CB -0.122 37.947 38.000 0.115 0.000 1.069 489 I HN 0.577 nan 8.210 nan 0.000 0.424 490 G N -0.556 108.301 108.800 0.095 0.000 2.471 490 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 490 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 490 G C 0.900 175.692 174.900 -0.180 0.000 1.125 490 G CA 0.434 45.470 45.100 -0.106 0.000 0.775 490 G HN 0.502 nan 8.290 nan 0.000 0.548 491 Y N 0.362 120.715 120.300 0.088 0.000 2.485 491 Y HA 0.333 4.883 4.550 0.000 0.000 0.260 491 Y C 1.461 177.503 175.900 0.237 0.000 1.173 491 Y CA -0.588 57.596 58.100 0.140 0.000 1.252 491 Y CB 0.111 38.636 38.460 0.108 0.000 1.123 491 Y HN 0.154 nan 8.280 nan 0.000 0.524 492 Q N 2.352 122.314 119.800 0.271 0.000 2.260 492 Q HA 0.242 4.583 4.340 0.000 0.000 0.238 492 Q C -2.408 173.492 176.000 -0.166 0.000 0.948 492 Q CA -2.245 53.615 55.803 0.095 0.000 0.895 492 Q CB 0.811 29.562 28.738 0.022 0.000 1.218 492 Q HN -0.005 nan 8.270 nan 0.000 0.470 493 P HA 0.060 nan 4.420 nan 0.000 0.280 493 P C -1.551 175.235 177.300 -0.858 0.000 1.244 493 P CA 0.156 62.423 63.100 -1.388 0.000 0.784 493 P CB 0.465 31.017 31.700 -1.913 0.000 0.913 494 Y N 1.484 121.341 120.300 -0.739 0.000 2.373 494 Y HA 0.374 4.925 4.550 0.000 0.000 0.336 494 Y C 0.988 176.399 175.900 -0.815 0.000 0.979 494 Y CA -0.616 57.078 58.100 -0.677 0.000 1.080 494 Y CB 2.273 40.461 38.460 -0.453 0.000 1.190 494 Y HN 0.161 nan 8.280 nan 0.000 0.446 495 R N 2.590 122.396 120.500 -1.157 0.000 2.297 495 R HA 0.638 4.978 4.340 0.000 0.000 0.308 495 R C -1.206 174.349 176.300 -1.241 0.000 1.029 495 R CA -0.688 54.535 56.100 -1.461 0.000 0.929 495 R CB 1.261 30.135 30.300 -2.378 0.000 1.046 495 R HN 0.350 nan 8.270 nan 0.000 0.461 496 V N 3.562 122.983 119.914 -0.822 0.000 2.680 496 V HA 0.415 4.536 4.120 0.000 0.000 0.309 496 V C -0.420 175.312 176.094 -0.604 0.000 1.052 496 V CA -0.795 61.089 62.300 -0.693 0.000 0.908 496 V CB 2.308 33.561 31.823 -0.950 0.000 1.001 496 V HN 0.429 nan 8.190 nan 0.000 0.431 497 V N 4.651 124.344 119.914 -0.369 0.000 2.447 497 V HA 0.360 4.480 4.120 0.000 0.000 0.292 497 V C -0.441 175.504 176.094 -0.248 0.000 1.021 497 V CA -0.537 61.551 62.300 -0.353 0.000 0.850 497 V CB 2.031 33.496 31.823 -0.596 0.000 1.005 497 V HN 0.613 nan 8.190 nan 0.000 0.426 498 V N 6.709 126.507 119.914 -0.194 0.000 2.334 498 V HA 0.372 4.493 4.120 0.000 0.000 0.267 498 V C 0.124 176.253 176.094 0.058 0.000 1.040 498 V CA -0.338 61.964 62.300 0.003 0.000 0.866 498 V CB 1.155 33.038 31.823 0.100 0.000 1.019 498 V HN 0.612 nan 8.190 nan 0.000 0.468 499 L N 4.228 125.465 121.223 0.024 0.000 2.281 499 L HA 0.415 4.755 4.340 0.000 0.000 0.285 499 L C 0.522 177.245 176.870 -0.245 0.000 1.074 499 L CA 0.334 55.061 54.840 -0.188 0.000 0.817 499 L CB 1.352 43.199 42.059 -0.353 0.000 1.168 499 L HN 0.625 nan 8.230 nan 0.000 0.434 500 S N 3.839 119.382 115.700 -0.261 0.000 2.474 500 S HA 0.577 5.047 4.470 0.000 0.000 0.321 500 S C -0.645 173.689 174.600 -0.444 0.000 1.080 500 S CA -0.580 57.509 58.200 -0.185 0.000 1.106 500 S CB 0.295 63.510 63.200 0.024 0.000 0.984 500 S HN 0.284 nan 8.310 nan 0.000 0.464 501 F N 3.144 122.940 119.950 -0.258 0.000 2.411 501 F HA 0.404 4.931 4.527 0.000 0.000 0.355 501 F C 0.815 176.433 175.800 -0.303 0.000 1.117 501 F CA -0.603 57.068 58.000 -0.549 0.000 1.139 501 F CB 0.909 39.121 39.000 -1.313 0.000 1.120 501 F HN 0.534 nan 8.300 nan 0.000 0.493 502 E N 4.253 124.483 120.200 0.049 0.000 2.197 502 E HA 0.467 4.817 4.350 0.000 0.000 0.281 502 E C -1.246 175.539 176.600 0.308 0.000 0.995 502 E CA -0.558 55.945 56.400 0.171 0.000 0.808 502 E CB 0.979 30.830 29.700 0.250 0.000 1.093 502 E HN 0.652 nan 8.360 nan 0.000 0.394 503 L N 6.224 127.609 121.223 0.270 0.000 2.408 503 L HA 0.324 4.664 4.340 0.000 0.000 0.257 503 L C -0.981 175.995 176.870 0.175 0.000 1.053 503 L CA -0.512 54.498 54.840 0.283 0.000 0.922 503 L CB 0.807 43.037 42.059 0.284 0.000 1.261 503 L HN 0.452 nan 8.230 nan 0.000 0.458 504 L N 1.595 122.915 121.223 0.161 0.000 2.332 504 L HA 0.433 4.773 4.340 0.000 0.000 0.269 504 L C 1.262 178.190 176.870 0.096 0.000 1.016 504 L CA 0.168 55.078 54.840 0.115 0.000 0.809 504 L CB 1.652 43.779 42.059 0.113 0.000 1.280 504 L HN 0.321 nan 8.230 nan 0.000 0.447 505 N N 1.034 119.778 118.700 0.073 0.000 2.061 505 N HA -0.132 4.608 4.740 0.000 0.000 0.193 505 N C 0.280 175.823 175.510 0.055 0.000 1.030 505 N CA 1.266 54.351 53.050 0.057 0.000 0.856 505 N CB -0.204 38.311 38.487 0.046 0.000 1.023 505 N HN 0.731 nan 8.380 nan 0.000 0.424 506 A N 1.851 124.707 122.820 0.059 0.000 2.580 506 A HA 0.097 4.417 4.320 0.000 0.000 0.244 506 A C -1.911 175.708 177.584 0.058 0.000 1.045 506 A CA -0.838 51.232 52.037 0.054 0.000 0.761 506 A CB -0.271 18.765 19.000 0.059 0.000 0.962 506 A HN 0.122 nan 8.150 nan 0.000 0.512 507 P HA 0.122 nan 4.420 nan 0.000 0.271 507 P C 0.303 177.634 177.300 0.052 0.000 1.212 507 P CA 0.779 63.901 63.100 0.037 0.000 0.788 507 P CB 0.382 32.096 31.700 0.024 0.000 0.865 508 A N 1.037 123.883 122.820 0.043 0.000 2.406 508 A HA 0.414 4.734 4.320 0.000 0.000 0.243 508 A C 0.927 178.545 177.584 0.057 0.000 1.082 508 A CA 0.859 52.935 52.037 0.064 0.000 0.786 508 A CB -0.401 18.616 19.000 0.029 0.000 1.029 508 A HN 0.674 nan 8.150 nan 0.000 0.495 509 T N -2.780 111.821 114.554 0.079 0.000 3.252 509 T HA 0.352 4.702 4.350 0.000 0.000 0.295 509 T C -0.374 174.361 174.700 0.058 0.000 0.897 509 T CA 0.379 62.510 62.100 0.053 0.000 0.905 509 T CB -0.406 68.490 68.868 0.046 0.000 1.202 509 T HN 0.750 nan 8.240 nan 0.000 0.592 510 V N 2.122 122.101 119.914 0.107 0.000 2.538 510 V HA 0.482 4.603 4.120 0.000 0.000 0.265 510 V C -0.222 175.966 176.094 0.158 0.000 0.977 510 V CA -1.050 61.328 62.300 0.131 0.000 0.852 510 V CB 0.113 32.069 31.823 0.223 0.000 1.058 510 V HN 0.633 nan 8.190 nan 0.000 0.462 511 c N 1.564 120.195 118.600 0.051 0.000 2.803 511 c HA 0.950 5.520 4.570 0.000 0.000 0.389 511 c C 1.328 175.385 174.090 -0.054 0.000 1.433 511 c CA -0.557 55.781 56.329 0.016 0.000 1.714 511 c CB 1.456 43.953 42.510 -0.022 0.000 2.106 511 c HN 0.816 nan 8.230 nan 0.000 0.480 512 G N 0.000 108.757 108.800 -0.071 0.000 5.446 512 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 512 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 512 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 512 G HN 0.000 nan 8.290 nan 0.000 0.925