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 1u7v_1_B DATA FIRST_RESID 314 DATA SEQUENCE ISNHPAPEYW CSIAYFEMDV QVGETFKVPS SCPIVTVDGY VDPSGGDRFC DATA SEQUENCE LGQLSNVHRT EAIERARLHI GKGVQLECKG EGDVWVRCLS DHAVFVQSYY DATA SEQUENCE LDREAGRAPG DAVHKIYPSA YIKVFDLRQC HRQMQQQAAT AQAAAAAQXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXIGVD DLRRLCILRM SFVKGWGPDY DATA SEQUENCE PRQSIKETPC WIEIHLHRAL QLLDEVLHTM PIADPQ 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 314 I HA 0.000 nan 4.170 nan 0.000 0.288 314 I C 0.000 175.969 176.117 -0.246 0.000 1.063 314 I CA 0.000 61.186 61.300 -0.190 0.000 1.566 314 I CB 0.000 37.846 38.000 -0.256 0.000 1.214 315 S N 0.884 116.425 115.700 -0.265 0.000 2.671 315 S HA 0.591 5.061 4.470 0.000 0.000 0.299 315 S C 0.258 174.664 174.600 -0.324 0.000 1.116 315 S CA -0.330 57.654 58.200 -0.360 0.000 0.912 315 S CB 1.902 64.730 63.200 -0.621 0.000 1.130 315 S HN 0.191 nan 8.310 nan 0.000 0.501 316 N N 0.280 118.782 118.700 -0.329 0.000 2.332 316 N HA 0.082 4.823 4.740 0.000 0.000 0.190 316 N C -0.309 175.121 175.510 -0.133 0.000 1.117 316 N CA 0.259 53.201 53.050 -0.181 0.000 0.883 316 N CB -0.230 38.203 38.487 -0.091 0.000 1.089 316 N HN 0.827 nan 8.380 nan 0.000 0.480 317 H N 1.745 120.806 119.070 -0.016 0.000 2.836 317 H HA 0.226 4.782 4.556 0.000 0.000 0.368 317 H C -2.074 173.252 175.328 -0.003 0.000 1.164 317 H CA -1.484 54.557 56.048 -0.010 0.000 1.425 317 H CB -1.300 28.453 29.762 -0.014 0.000 1.414 317 H HN -0.016 nan 8.280 nan 0.000 0.614 318 P HA 0.027 nan 4.420 nan 0.000 0.264 318 P C -0.264 177.141 177.300 0.175 0.000 1.173 318 P CA 0.278 63.459 63.100 0.134 0.000 0.761 318 P CB 0.279 32.021 31.700 0.070 0.000 0.794 319 A N 5.222 128.109 122.820 0.111 0.000 2.386 319 A HA 0.412 4.732 4.320 0.000 0.000 0.248 319 A C -1.632 176.013 177.584 0.102 0.000 1.082 319 A CA -1.085 51.021 52.037 0.115 0.000 0.789 319 A CB -1.071 17.975 19.000 0.076 0.000 1.025 319 A HN 0.504 nan 8.150 nan 0.000 0.490 320 P HA 0.065 nan 4.420 nan 0.000 0.272 320 P C 0.339 177.684 177.300 0.075 0.000 1.223 320 P CA -0.106 63.080 63.100 0.144 0.000 0.784 320 P CB 0.911 32.769 31.700 0.264 0.000 0.923 321 E N 1.239 121.435 120.200 -0.007 0.000 2.077 321 E HA -0.156 4.194 4.350 0.000 0.000 0.193 321 E C -0.233 176.116 176.600 -0.418 0.000 0.989 321 E CA 1.101 57.341 56.400 -0.267 0.000 0.800 321 E CB -0.045 29.399 29.700 -0.428 0.000 0.746 321 E HN 0.466 nan 8.360 nan 0.000 0.452 322 Y N -0.930 119.415 120.300 0.076 0.000 2.468 322 Y HA 0.168 4.719 4.550 0.000 0.000 0.342 322 Y C 0.362 176.171 175.900 -0.150 0.000 1.021 322 Y CA -1.096 56.928 58.100 -0.125 0.000 1.079 322 Y CB 0.923 39.188 38.460 -0.325 0.000 1.226 322 Y HN 0.147 nan 8.280 nan 0.000 0.460 323 W N 1.379 122.635 121.300 -0.073 0.000 3.278 323 W HA 0.474 5.135 4.660 0.000 0.000 0.308 323 W C -0.653 175.774 176.519 -0.154 0.000 1.253 323 W CA -0.560 56.753 57.345 -0.054 0.000 1.759 323 W CB -0.233 29.245 29.460 0.030 0.000 1.093 323 W HN 0.595 nan 8.180 nan 0.000 0.648 324 C N -0.564 118.257 119.300 -0.798 0.000 3.197 324 C HA 0.704 5.164 4.460 0.000 0.000 0.343 324 C C -0.804 173.787 174.990 -0.664 0.000 1.291 324 C CA -0.722 57.873 59.018 -0.704 0.000 1.191 324 C CB 1.400 28.627 27.740 -0.854 0.000 1.444 324 C HN 0.070 nan 8.230 nan 0.000 0.468 325 S N 0.685 116.212 115.700 -0.290 0.000 2.557 325 S HA 0.800 5.270 4.470 0.000 0.000 0.291 325 S C -0.959 173.589 174.600 -0.087 0.000 1.116 325 S CA -0.425 57.655 58.200 -0.201 0.000 0.992 325 S CB 1.130 64.304 63.200 -0.042 0.000 1.028 325 S HN 0.714 nan 8.310 nan 0.000 0.484 326 I N 2.288 122.790 120.570 -0.113 0.000 2.389 326 I HA 0.629 4.799 4.170 0.000 0.000 0.288 326 I C -0.172 175.976 176.117 0.051 0.000 0.999 326 I CA -0.755 60.560 61.300 0.025 0.000 1.129 326 I CB 1.668 39.706 38.000 0.063 0.000 1.288 326 I HN 0.677 nan 8.210 nan 0.000 0.444 327 A N 6.091 129.018 122.820 0.178 0.000 2.291 327 A HA 0.490 4.811 4.320 0.000 0.000 0.311 327 A C -1.037 176.671 177.584 0.208 0.000 1.224 327 A CA -0.415 51.700 52.037 0.130 0.000 0.821 327 A CB 0.469 19.529 19.000 0.100 0.000 1.172 327 A HN 0.621 nan 8.150 nan 0.000 0.494 328 Y N 2.662 122.983 120.300 0.035 0.000 2.336 328 Y HA 0.605 5.155 4.550 0.000 0.000 0.331 328 Y C -1.182 174.446 175.900 -0.454 0.000 1.211 328 Y CA -0.498 57.570 58.100 -0.053 0.000 1.346 328 Y CB 0.342 38.776 38.460 -0.043 0.000 1.271 328 Y HN 0.537 nan 8.280 nan 0.000 0.538 329 F N 2.140 121.297 119.950 -1.322 0.000 2.629 329 F HA 0.487 5.014 4.527 0.000 0.000 0.316 329 F C -0.683 174.370 175.800 -1.245 0.000 1.081 329 F CA -1.159 56.050 58.000 -1.319 0.000 0.954 329 F CB 2.118 40.028 39.000 -1.816 0.000 1.337 329 F HN 0.383 nan 8.300 nan 0.000 0.474 330 E N 2.674 122.621 120.200 -0.422 0.000 2.768 330 E HA 0.446 4.796 4.350 0.000 0.000 0.290 330 E C -0.598 176.033 176.600 0.052 0.000 1.100 330 E CA -0.250 56.056 56.400 -0.157 0.000 0.768 330 E CB 0.900 30.507 29.700 -0.155 0.000 1.501 330 E HN 0.586 nan 8.360 nan 0.000 0.384 331 M N 0.444 120.185 119.600 0.235 0.000 7.319 331 M HA -0.208 4.272 4.480 0.000 0.000 0.518 331 M C 0.287 176.778 176.300 0.319 0.000 0.480 331 M CA 1.643 57.074 55.300 0.218 0.000 1.311 331 M CB -1.582 31.069 32.600 0.085 0.000 0.421 331 M HN 0.657 nan 8.290 nan 0.000 0.581 332 D N 2.351 122.855 120.400 0.174 0.000 2.370 332 D HA 0.395 5.036 4.640 0.000 0.000 0.230 332 D C -0.135 176.279 176.300 0.190 0.000 1.143 332 D CA 0.304 54.417 54.000 0.189 0.000 0.834 332 D CB -0.012 40.834 40.800 0.076 0.000 0.944 332 D HN 0.239 nan 8.370 nan 0.000 0.504 333 V N 0.770 120.785 119.914 0.169 0.000 2.577 333 V HA 0.186 4.306 4.120 0.000 0.000 0.303 333 V C -0.140 175.851 176.094 -0.172 0.000 1.042 333 V CA -1.041 61.279 62.300 0.033 0.000 0.872 333 V CB 2.029 33.846 31.823 -0.011 0.000 0.998 333 V HN 0.115 nan 8.190 nan 0.000 0.423 334 Q N 3.023 122.570 119.800 -0.422 0.000 2.293 334 Q HA 0.491 4.831 4.340 0.000 0.000 0.263 334 Q C -1.180 174.526 176.000 -0.489 0.000 1.002 334 Q CA -0.168 55.051 55.803 -0.974 0.000 0.910 334 Q CB 1.416 29.553 28.738 -1.003 0.000 1.185 334 Q HN 0.631 nan 8.270 nan 0.000 0.401 335 V N 4.406 124.043 119.914 -0.461 0.000 2.435 335 V HA 0.700 4.820 4.120 0.000 0.000 0.290 335 V C 0.545 176.649 176.094 0.016 0.000 1.030 335 V CA 0.434 62.647 62.300 -0.147 0.000 0.881 335 V CB 0.841 32.630 31.823 -0.057 0.000 0.983 335 V HN 1.107 nan 8.190 nan 0.000 0.445 336 G N 4.831 113.640 108.800 0.015 0.000 2.828 336 G HA2 -0.150 3.811 3.960 0.000 0.000 0.463 336 G HA3 -0.150 3.811 3.960 0.000 0.000 0.463 336 G C -0.619 174.293 174.900 0.020 0.000 1.394 336 G CA -0.422 44.712 45.100 0.056 0.000 0.862 336 G HN 0.724 nan 8.290 nan 0.000 0.540 337 E N -0.480 119.749 120.200 0.048 0.000 2.227 337 E HA 0.546 4.897 4.350 0.000 0.000 0.268 337 E C 0.372 176.965 176.600 -0.013 0.000 0.990 337 E CA -0.431 55.963 56.400 -0.011 0.000 0.856 337 E CB 0.999 30.684 29.700 -0.024 0.000 1.159 337 E HN 0.551 nan 8.360 nan 0.000 0.401 338 T N 1.893 116.392 114.554 -0.090 0.000 2.905 338 T HA -0.062 4.288 4.350 0.000 0.000 0.299 338 T C -0.517 174.042 174.700 -0.235 0.000 1.024 338 T CA 0.517 62.530 62.100 -0.145 0.000 1.151 338 T CB -0.087 68.680 68.868 -0.168 0.000 0.987 338 T HN 0.199 nan 8.240 nan 0.000 0.535 339 F N 3.979 123.578 119.950 -0.584 0.000 2.391 339 F HA 0.357 4.884 4.527 0.000 0.000 0.359 339 F C 0.442 175.893 175.800 -0.581 0.000 1.122 339 F CA -0.958 56.587 58.000 -0.759 0.000 1.120 339 F CB 0.562 38.629 39.000 -1.555 0.000 1.142 339 F HN 0.347 nan 8.300 nan 0.000 0.483 340 K N 5.926 125.742 120.400 -0.974 0.000 2.240 340 K HA 0.486 4.806 4.320 0.000 0.000 0.271 340 K C -1.137 174.937 176.600 -0.876 0.000 1.018 340 K CA -0.817 54.876 56.287 -0.989 0.000 0.874 340 K CB 1.920 33.529 32.500 -1.486 0.000 1.098 340 K HN 0.318 nan 8.250 nan 0.000 0.458 341 V N 5.323 124.885 119.914 -0.588 0.000 2.364 341 V HA 0.188 4.308 4.120 0.000 0.000 0.272 341 V C -2.175 173.909 176.094 -0.016 0.000 1.036 341 V CA -2.331 59.764 62.300 -0.341 0.000 0.880 341 V CB 0.833 32.359 31.823 -0.496 0.000 0.991 341 V HN 0.606 nan 8.190 nan 0.000 0.460 342 P HA 0.124 nan 4.420 nan 0.000 0.269 342 P C 0.814 178.272 177.300 0.263 0.000 1.209 342 P CA 0.195 63.380 63.100 0.140 0.000 0.776 342 P CB 0.621 32.358 31.700 0.061 0.000 0.876 343 S N 0.683 116.509 115.700 0.210 0.000 2.474 343 S HA -0.113 4.357 4.470 0.000 0.000 0.235 343 S C 1.652 176.364 174.600 0.186 0.000 0.997 343 S CA 1.467 59.852 58.200 0.308 0.000 0.949 343 S CB -0.756 62.543 63.200 0.165 0.000 0.766 343 S HN 0.644 nan 8.310 nan 0.000 0.517 344 S N -0.805 114.970 115.700 0.125 0.000 2.607 344 S HA 0.044 4.514 4.470 0.000 0.000 0.224 344 S C 0.780 175.448 174.600 0.113 0.000 0.969 344 S CA -0.075 58.174 58.200 0.082 0.000 0.927 344 S CB -0.533 62.694 63.200 0.045 0.000 0.772 344 S HN 0.482 nan 8.310 nan 0.000 0.533 345 C N 4.163 123.586 119.300 0.205 0.000 2.717 345 C HA 0.527 4.987 4.460 0.000 0.000 0.306 345 C C -1.042 174.154 174.990 0.343 0.000 1.225 345 C CA -2.208 56.955 59.018 0.241 0.000 1.658 345 C CB 0.262 28.153 27.740 0.252 0.000 1.714 345 C HN 0.355 nan 8.230 nan 0.000 0.463 346 P HA -0.130 nan 4.420 nan 0.000 0.217 346 P C 0.095 177.443 177.300 0.079 0.000 1.148 346 P CA 1.537 64.603 63.100 -0.055 0.000 0.834 346 P CB 0.221 31.870 31.700 -0.084 0.000 0.783 347 I N -0.678 120.019 120.570 0.212 0.000 2.436 347 I HA 0.318 4.489 4.170 0.000 0.000 0.289 347 I C -0.161 176.155 176.117 0.332 0.000 1.010 347 I CA -0.954 60.509 61.300 0.271 0.000 1.098 347 I CB 2.326 40.425 38.000 0.165 0.000 1.266 347 I HN -0.300 nan 8.210 nan 0.000 0.434 348 V N 5.056 125.209 119.914 0.399 0.000 2.769 348 V HA 0.688 4.808 4.120 0.000 0.000 0.312 348 V C -0.546 175.711 176.094 0.270 0.000 1.061 348 V CA -0.045 62.455 62.300 0.332 0.000 0.931 348 V CB 2.443 34.474 31.823 0.346 0.000 1.010 348 V HN 0.833 nan 8.190 nan 0.000 0.433 349 T N 5.352 120.030 114.554 0.207 0.000 2.779 349 T HA 0.542 4.892 4.350 0.000 0.000 0.280 349 T C -0.641 174.136 174.700 0.128 0.000 0.987 349 T CA -0.292 61.907 62.100 0.165 0.000 0.966 349 T CB 1.401 70.335 68.868 0.110 0.000 0.933 349 T HN 0.508 nan 8.240 nan 0.000 0.442 350 V N 4.807 124.818 119.914 0.160 0.000 2.266 350 V HA 0.314 4.435 4.120 0.000 0.000 0.271 350 V C -0.329 175.745 176.094 -0.033 0.000 1.032 350 V CA -0.917 61.433 62.300 0.084 0.000 0.806 350 V CB 0.388 32.383 31.823 0.287 0.000 1.052 350 V HN 0.994 nan 8.190 nan 0.000 0.449 351 D N 2.573 122.903 120.400 -0.118 0.000 2.442 351 D HA 0.523 5.163 4.640 0.000 0.000 0.254 351 D C 1.060 177.170 176.300 -0.316 0.000 1.069 351 D CA -0.364 53.573 54.000 -0.105 0.000 1.017 351 D CB 1.743 42.679 40.800 0.228 0.000 1.172 351 D HN 0.282 nan 8.370 nan 0.000 0.561 352 G N -1.061 107.513 108.800 -0.377 0.000 3.383 352 G HA2 0.133 4.093 3.960 0.000 0.000 0.251 352 G HA3 0.133 4.093 3.960 0.000 0.000 0.251 352 G C -0.378 174.214 174.900 -0.513 0.000 1.203 352 G CA -0.188 44.604 45.100 -0.513 0.000 0.852 352 G HN 0.289 nan 8.290 nan 0.000 0.531 353 Y N -0.590 119.562 120.300 -0.246 0.000 2.455 353 Y HA 0.342 4.892 4.550 0.000 0.000 0.398 353 Y C 1.452 177.238 175.900 -0.190 0.000 1.386 353 Y CA -0.102 57.890 58.100 -0.181 0.000 1.816 353 Y CB 0.651 39.032 38.460 -0.131 0.000 1.740 353 Y HN 0.022 nan 8.280 nan 0.000 0.612 354 V N -2.584 117.361 119.914 0.052 0.000 3.111 354 V HA 0.259 4.379 4.120 0.000 0.000 0.343 354 V C -0.523 175.559 176.094 -0.020 0.000 1.417 354 V CA -0.396 61.883 62.300 -0.034 0.000 1.142 354 V CB 0.190 31.987 31.823 -0.043 0.000 1.114 354 V HN 0.667 nan 8.190 nan 0.000 0.520 355 D N 3.523 123.919 120.400 -0.006 0.000 2.338 355 D HA 0.244 4.884 4.640 0.000 0.000 0.255 355 D C -1.056 175.247 176.300 0.004 0.000 1.237 355 D CA -1.169 52.830 54.000 -0.002 0.000 0.883 355 D CB 2.367 43.166 40.800 -0.001 0.000 1.087 355 D HN 0.265 nan 8.370 nan 0.000 0.485 356 P HA -0.097 nan 4.420 nan 0.000 0.217 356 P C 0.326 177.672 177.300 0.077 0.000 1.150 356 P CA 0.190 63.312 63.100 0.036 0.000 0.832 356 P CB 0.157 31.870 31.700 0.023 0.000 0.787 357 S N 0.515 116.254 115.700 0.066 0.000 2.626 357 S HA 0.182 4.652 4.470 0.000 0.000 0.303 357 S C 1.684 176.374 174.600 0.151 0.000 1.256 357 S CA 0.159 58.412 58.200 0.087 0.000 1.069 357 S CB 0.266 63.503 63.200 0.062 0.000 0.807 357 S HN 0.276 nan 8.310 nan 0.000 0.500 358 G N 3.101 112.022 108.800 0.201 0.000 2.707 358 G HA2 0.325 4.286 3.960 0.000 0.000 0.192 358 G HA3 0.325 4.286 3.960 0.000 0.000 0.192 358 G C 1.093 176.196 174.900 0.339 0.000 1.471 358 G CA 0.495 45.821 45.100 0.376 0.000 0.865 358 G HN 1.354 nan 8.290 nan 0.000 0.529 359 G N 0.715 109.642 108.800 0.211 0.000 2.596 359 G HA2 -0.368 3.592 3.960 0.000 0.000 0.304 359 G HA3 -0.368 3.592 3.960 0.000 0.000 0.304 359 G C 0.942 175.994 174.900 0.254 0.000 1.189 359 G CA 1.633 46.836 45.100 0.172 0.000 0.986 359 G HN 1.189 nan 8.290 nan 0.000 0.548 360 D N 0.963 121.495 120.400 0.220 0.000 2.360 360 D HA 0.155 4.796 4.640 0.000 0.000 0.210 360 D C 1.190 177.623 176.300 0.222 0.000 1.047 360 D CA 0.361 54.499 54.000 0.230 0.000 0.854 360 D CB 0.097 40.992 40.800 0.160 0.000 0.936 360 D HN 0.618 nan 8.370 nan 0.000 0.514 361 R N 0.071 120.684 120.500 0.188 0.000 2.494 361 R HA 0.387 4.727 4.340 0.000 0.000 0.305 361 R C -1.340 174.910 176.300 -0.083 0.000 0.959 361 R CA -0.840 55.299 56.100 0.066 0.000 0.864 361 R CB 1.545 31.863 30.300 0.030 0.000 1.159 361 R HN -0.041 nan 8.270 nan 0.000 0.446 362 F N 4.035 123.680 119.950 -0.509 0.000 2.359 362 F HA 0.306 4.833 4.527 0.000 0.000 0.370 362 F C -0.718 174.807 175.800 -0.459 0.000 1.077 362 F CA -1.760 55.691 58.000 -0.914 0.000 1.136 362 F CB 0.522 38.756 39.000 -1.278 0.000 1.387 362 F HN 0.475 nan 8.300 nan 0.000 0.468 363 C N 7.358 126.436 119.300 -0.371 0.000 2.416 363 C HA 0.187 4.647 4.460 0.000 0.000 0.355 363 C C 1.645 176.261 174.990 -0.623 0.000 1.211 363 C CA -0.612 58.172 59.018 -0.389 0.000 1.699 363 C CB -0.686 26.952 27.740 -0.169 0.000 2.310 363 C HN 0.743 nan 8.230 nan 0.000 0.539 364 L N 3.229 123.969 121.223 -0.805 0.000 2.395 364 L HA 0.116 4.456 4.340 0.000 0.000 0.218 364 L C 2.495 178.981 176.870 -0.640 0.000 1.130 364 L CA 1.349 55.604 54.840 -0.976 0.000 0.826 364 L CB -1.097 40.235 42.059 -1.210 0.000 0.941 364 L HN 0.893 nan 8.230 nan 0.000 0.451 365 G N -0.284 108.241 108.800 -0.459 0.000 2.598 365 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 365 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 365 G C 1.237 175.995 174.900 -0.235 0.000 1.131 365 G CA 0.570 45.474 45.100 -0.328 0.000 0.785 365 G HN 0.603 nan 8.290 nan 0.000 0.539 366 Q N -0.314 119.349 119.800 -0.229 0.000 2.220 366 Q HA 0.426 4.766 4.340 0.000 0.000 0.205 366 Q C 0.255 176.176 176.000 -0.132 0.000 0.865 366 Q CA -0.184 55.531 55.803 -0.147 0.000 0.960 366 Q CB 0.070 28.744 28.738 -0.107 0.000 1.097 366 Q HN 0.253 nan 8.270 nan 0.000 0.493 367 L N 1.211 122.328 121.223 -0.176 0.000 2.289 367 L HA 0.467 4.807 4.340 0.000 0.000 0.285 367 L C -0.250 176.587 176.870 -0.056 0.000 1.049 367 L CA -0.761 54.014 54.840 -0.108 0.000 0.804 367 L CB 1.739 43.715 42.059 -0.139 0.000 1.195 367 L HN 0.109 nan 8.230 nan 0.000 0.428 368 S N 2.312 117.993 115.700 -0.031 0.000 2.646 368 S HA 0.491 4.961 4.470 0.000 0.000 0.276 368 S C -0.448 174.144 174.600 -0.014 0.000 1.222 368 S CA -0.635 57.549 58.200 -0.028 0.000 1.014 368 S CB 1.406 64.585 63.200 -0.036 0.000 0.991 368 S HN 0.649 nan 8.310 nan 0.000 0.533 369 N N 0.006 118.692 118.700 -0.023 0.000 2.648 369 N HA 0.122 4.862 4.740 0.000 0.000 0.272 369 N C 0.218 175.689 175.510 -0.065 0.000 1.118 369 N CA -0.463 52.569 53.050 -0.030 0.000 0.973 369 N CB 0.878 39.374 38.487 0.015 0.000 1.565 369 N HN 0.267 nan 8.380 nan 0.000 0.542 370 V N 1.120 120.942 119.914 -0.153 0.000 2.427 370 V HA -0.084 4.036 4.120 0.000 0.000 0.248 370 V C 1.610 177.595 176.094 -0.182 0.000 1.051 370 V CA 1.390 63.569 62.300 -0.202 0.000 1.048 370 V CB -0.772 30.869 31.823 -0.305 0.000 0.666 370 V HN 0.683 nan 8.190 nan 0.000 0.456 371 H N 0.719 119.781 119.070 -0.012 0.000 2.495 371 H HA 0.149 4.705 4.556 0.000 0.000 0.287 371 H C 1.534 176.859 175.328 -0.004 0.000 1.033 371 H CA 0.699 56.742 56.048 -0.008 0.000 1.307 371 H CB -0.212 29.544 29.762 -0.010 0.000 1.401 371 H HN 0.479 nan 8.280 nan 0.000 0.555 372 R N 2.529 123.082 120.500 0.088 0.000 2.505 372 R HA -0.076 4.264 4.340 0.000 0.000 0.274 372 R C 0.234 176.560 176.300 0.044 0.000 0.955 372 R CA 0.808 56.942 56.100 0.055 0.000 1.109 372 R CB 0.396 30.712 30.300 0.027 0.000 0.890 372 R HN 0.310 nan 8.270 nan 0.000 0.415 373 T N 0.125 114.704 114.554 0.042 0.000 2.876 373 T HA 0.207 4.557 4.350 0.000 0.000 0.277 373 T C 0.893 175.607 174.700 0.024 0.000 0.997 373 T CA -0.308 61.812 62.100 0.033 0.000 0.966 373 T CB 1.150 70.040 68.868 0.036 0.000 1.312 373 T HN 0.638 nan 8.240 nan 0.000 0.598 374 E N 0.619 120.832 120.200 0.022 0.000 2.152 374 E HA 0.120 4.470 4.350 0.000 0.000 0.192 374 E C 2.041 178.656 176.600 0.024 0.000 0.983 374 E CA 1.224 57.635 56.400 0.018 0.000 0.818 374 E CB -1.015 28.696 29.700 0.018 0.000 0.758 374 E HN 0.689 nan 8.360 nan 0.000 0.467 375 A N 0.883 123.722 122.820 0.032 0.000 2.016 375 A HA 0.091 4.411 4.320 0.000 0.000 0.217 375 A C 2.231 179.843 177.584 0.047 0.000 1.162 375 A CA 0.949 53.011 52.037 0.041 0.000 0.662 375 A CB -0.482 18.542 19.000 0.041 0.000 0.812 375 A HN 0.265 nan 8.150 nan 0.000 0.450 376 I N -1.187 119.408 120.570 0.043 0.000 2.480 376 I HA -0.124 4.046 4.170 0.000 0.000 0.251 376 I C 2.374 178.508 176.117 0.028 0.000 1.124 376 I CA 1.143 62.473 61.300 0.050 0.000 1.444 376 I CB -0.293 37.741 38.000 0.056 0.000 1.098 376 I HN 0.376 nan 8.210 nan 0.000 0.428 377 E N 1.125 121.331 120.200 0.009 0.000 2.160 377 E HA -0.250 4.100 4.350 0.000 0.000 0.195 377 E C 2.287 178.861 176.600 -0.043 0.000 0.991 377 E CA 1.090 57.476 56.400 -0.023 0.000 0.810 377 E CB 0.115 29.801 29.700 -0.023 0.000 0.742 377 E HN 0.250 nan 8.360 nan 0.000 0.466 378 R N -0.293 120.203 120.500 -0.007 0.000 2.064 378 R HA -0.111 4.229 4.340 0.000 0.000 0.228 378 R C 2.297 178.615 176.300 0.030 0.000 1.144 378 R CA 1.353 57.459 56.100 0.010 0.000 0.932 378 R CB -0.315 30.023 30.300 0.063 0.000 0.833 378 R HN 0.174 nan 8.270 nan 0.000 0.429 379 A N 1.078 123.947 122.820 0.083 0.000 1.883 379 A HA -0.221 4.099 4.320 0.000 0.000 0.217 379 A C 2.134 179.729 177.584 0.020 0.000 1.186 379 A CA 1.746 53.855 52.037 0.120 0.000 0.624 379 A CB -0.583 18.487 19.000 0.116 0.000 0.822 379 A HN 0.353 nan 8.150 nan 0.000 0.444 380 R N -1.237 119.245 120.500 -0.031 0.000 2.154 380 R HA -0.165 4.175 4.340 0.000 0.000 0.248 380 R C 1.850 178.007 176.300 -0.239 0.000 1.155 380 R CA 1.399 57.428 56.100 -0.118 0.000 0.979 380 R CB -0.571 29.667 30.300 -0.103 0.000 0.869 380 R HN 0.417 nan 8.270 nan 0.000 0.452 381 L N 0.152 121.198 121.223 -0.296 0.000 2.261 381 L HA -0.189 4.151 4.340 0.000 0.000 0.216 381 L C 1.660 178.172 176.870 -0.596 0.000 1.114 381 L CA 1.726 56.286 54.840 -0.467 0.000 0.777 381 L CB -0.365 41.357 42.059 -0.561 0.000 0.910 381 L HN 0.288 nan 8.230 nan 0.000 0.440 382 H N -2.188 116.738 119.070 -0.241 0.000 2.586 382 H HA 0.228 4.784 4.556 0.000 0.000 0.273 382 H C 2.176 177.326 175.328 -0.297 0.000 0.997 382 H CA 0.115 55.952 56.048 -0.351 0.000 1.177 382 H CB 0.406 29.779 29.762 -0.649 0.000 1.471 382 H HN 0.318 nan 8.280 nan 0.000 0.538 383 I N 0.636 121.087 120.570 -0.198 0.000 2.151 383 I HA -0.223 3.947 4.170 0.000 0.000 0.243 383 I C 1.865 177.883 176.117 -0.164 0.000 1.080 383 I CA 1.278 62.439 61.300 -0.231 0.000 1.339 383 I CB -0.411 37.282 38.000 -0.511 0.000 1.039 383 I HN 0.369 nan 8.210 nan 0.000 0.409 384 G N 1.027 109.666 108.800 -0.267 0.000 2.564 384 G HA2 -0.365 3.595 3.960 0.000 0.000 0.273 384 G HA3 -0.365 3.595 3.960 0.000 0.000 0.273 384 G C 0.598 175.562 174.900 0.107 0.000 1.242 384 G CA 0.476 45.478 45.100 -0.164 0.000 0.951 384 G HN 0.349 nan 8.290 nan 0.000 0.564 385 K N 2.011 122.619 120.400 0.346 0.000 2.585 385 K HA 0.223 4.543 4.320 0.000 0.000 0.194 385 K C 2.086 178.810 176.600 0.207 0.000 1.037 385 K CA 1.203 57.690 56.287 0.335 0.000 0.964 385 K CB -0.585 32.038 32.500 0.206 0.000 0.787 385 K HN 1.687 nan 8.250 nan 0.000 0.488 386 G N 1.143 110.043 108.800 0.167 0.000 2.651 386 G HA2 -0.388 3.572 3.960 0.000 0.000 0.315 386 G HA3 -0.388 3.572 3.960 0.000 0.000 0.315 386 G C 0.279 175.410 174.900 0.385 0.000 1.258 386 G CA 0.760 46.014 45.100 0.257 0.000 1.002 386 G HN 0.371 nan 8.290 nan 0.000 0.551 387 V N -3.825 116.353 119.914 0.440 0.000 3.105 387 V HA 0.932 5.052 4.120 0.000 0.000 0.311 387 V C -0.365 175.899 176.094 0.284 0.000 1.282 387 V CA -0.210 62.290 62.300 0.333 0.000 1.065 387 V CB 1.684 33.689 31.823 0.302 0.000 1.136 387 V HN 1.105 nan 8.190 nan 0.000 0.469 388 Q N 0.165 120.130 119.800 0.275 0.000 2.379 388 Q HA 0.704 5.044 4.340 0.000 0.000 0.278 388 Q C -1.849 174.348 176.000 0.328 0.000 1.068 388 Q CA -0.655 55.316 55.803 0.280 0.000 0.816 388 Q CB 2.875 31.760 28.738 0.245 0.000 1.387 388 Q HN 0.731 nan 8.270 nan 0.000 0.413 389 L N 1.563 123.013 121.223 0.378 0.000 2.343 389 L HA 0.535 4.875 4.340 0.000 0.000 0.278 389 L C -0.514 176.696 176.870 0.567 0.000 0.996 389 L CA -0.458 54.673 54.840 0.485 0.000 0.831 389 L CB 1.761 44.123 42.059 0.505 0.000 1.232 389 L HN 0.568 nan 8.230 nan 0.000 0.413 390 E N 2.354 122.790 120.200 0.393 0.000 2.212 390 E HA 0.343 4.693 4.350 0.000 0.000 0.268 390 E C -1.578 174.907 176.600 -0.191 0.000 0.902 390 E CA -0.635 55.849 56.400 0.140 0.000 0.779 390 E CB 2.526 32.342 29.700 0.193 0.000 1.172 390 E HN 0.643 nan 8.360 nan 0.000 0.409 391 C N 5.769 124.662 119.300 -0.678 0.000 2.251 391 C HA 0.401 4.862 4.460 0.000 0.000 0.323 391 C C 0.867 175.656 174.990 -0.335 0.000 1.241 391 C CA -0.373 58.184 59.018 -0.768 0.000 1.601 391 C CB -0.513 26.279 27.740 -1.579 0.000 2.251 391 C HN 0.906 nan 8.230 nan 0.000 0.488 392 K N 3.209 123.542 120.400 -0.111 0.000 2.107 392 K HA 0.229 4.550 4.320 0.000 0.000 0.211 392 K C 1.083 177.651 176.600 -0.053 0.000 1.024 392 K CA 0.606 56.855 56.287 -0.064 0.000 0.953 392 K CB 0.019 32.526 32.500 0.012 0.000 0.831 392 K HN 0.675 nan 8.250 nan 0.000 0.454 393 G N 1.156 109.950 108.800 -0.010 0.000 2.716 393 G HA2 0.148 4.108 3.960 0.000 0.000 0.333 393 G HA3 0.148 4.108 3.960 0.000 0.000 0.333 393 G C -0.058 174.834 174.900 -0.014 0.000 1.168 393 G CA -0.093 44.997 45.100 -0.017 0.000 1.064 393 G HN 0.466 nan 8.290 nan 0.000 0.479 394 E N 1.129 121.319 120.200 -0.017 0.000 4.537 394 E HA -0.290 4.060 4.350 0.000 0.000 0.247 394 E C 1.229 177.866 176.600 0.063 0.000 0.792 394 E CA 2.136 58.542 56.400 0.010 0.000 1.356 394 E CB -1.265 28.433 29.700 -0.003 0.000 1.709 394 E HN 1.200 nan 8.360 nan 0.000 0.385 395 G N 0.246 109.091 108.800 0.076 0.000 4.983 395 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 395 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 395 G C -1.143 173.908 174.900 0.250 0.000 0.863 395 G CA 0.030 45.252 45.100 0.202 0.000 0.793 395 G HN 0.139 nan 8.290 nan 0.000 0.341 396 D N 0.848 121.311 120.400 0.105 0.000 2.232 396 D HA 0.542 5.182 4.640 0.000 0.000 0.242 396 D C 0.012 176.406 176.300 0.157 0.000 1.093 396 D CA -0.048 54.001 54.000 0.083 0.000 0.845 396 D CB 2.464 43.269 40.800 0.008 0.000 1.124 396 D HN -0.001 nan 8.370 nan 0.000 0.467 397 V N 2.925 122.967 119.914 0.212 0.000 2.483 397 V HA 0.512 4.632 4.120 0.000 0.000 0.295 397 V C -0.655 175.505 176.094 0.110 0.000 1.035 397 V CA -0.811 61.619 62.300 0.217 0.000 0.896 397 V CB 1.168 33.184 31.823 0.321 0.000 0.986 397 V HN 0.515 nan 8.190 nan 0.000 0.447 398 W N 2.328 123.647 121.300 0.032 0.000 2.781 398 W HA 0.775 5.435 4.660 0.000 0.000 0.345 398 W C -0.730 175.842 176.519 0.088 0.000 1.085 398 W CA -0.596 56.734 57.345 -0.026 0.000 1.198 398 W CB 2.022 31.378 29.460 -0.173 0.000 1.423 398 W HN 0.316 nan 8.180 nan 0.000 0.532 399 V N 2.658 122.737 119.914 0.275 0.000 2.680 399 V HA 0.609 4.729 4.120 0.000 0.000 0.309 399 V C -0.607 175.701 176.094 0.357 0.000 1.052 399 V CA -1.389 61.079 62.300 0.279 0.000 0.908 399 V CB 1.870 33.791 31.823 0.164 0.000 1.001 399 V HN 0.496 nan 8.190 nan 0.000 0.431 400 R N 2.959 123.682 120.500 0.372 0.000 2.507 400 R HA 0.424 4.764 4.340 0.000 0.000 0.298 400 R C -0.913 175.540 176.300 0.256 0.000 1.087 400 R CA -0.395 55.929 56.100 0.374 0.000 0.917 400 R CB 1.168 31.707 30.300 0.399 0.000 1.173 400 R HN 0.823 nan 8.270 nan 0.000 0.472 401 C N 6.837 126.267 119.300 0.216 0.000 2.595 401 C HA 0.213 4.673 4.460 0.000 0.000 0.374 401 C C 0.952 176.055 174.990 0.187 0.000 1.250 401 C CA -0.500 58.634 59.018 0.193 0.000 1.595 401 C CB -1.127 26.704 27.740 0.150 0.000 2.257 401 C HN 0.843 nan 8.230 nan 0.000 0.568 402 L N 5.249 126.589 121.223 0.194 0.000 2.611 402 L HA 0.241 4.581 4.340 0.000 0.000 0.229 402 L C 1.462 178.439 176.870 0.179 0.000 1.137 402 L CA 0.860 55.799 54.840 0.164 0.000 0.901 402 L CB -0.813 41.333 42.059 0.145 0.000 1.098 402 L HN 0.728 nan 8.230 nan 0.000 0.456 403 S N -1.074 114.752 115.700 0.210 0.000 2.646 403 S HA 0.157 4.627 4.470 0.000 0.000 0.276 403 S C 0.903 175.637 174.600 0.223 0.000 1.222 403 S CA -0.595 57.741 58.200 0.228 0.000 1.014 403 S CB 0.912 64.281 63.200 0.283 0.000 0.991 403 S HN 0.221 nan 8.310 nan 0.000 0.533 404 D N 0.958 121.511 120.400 0.254 0.000 2.224 404 D HA 0.083 4.723 4.640 0.000 0.000 0.205 404 D C 0.110 176.550 176.300 0.232 0.000 0.965 404 D CA 1.279 55.422 54.000 0.239 0.000 0.852 404 D CB -0.156 40.812 40.800 0.278 0.000 0.947 404 D HN 0.541 nan 8.370 nan 0.000 0.494 405 H N -0.572 118.582 119.070 0.139 0.000 2.508 405 H HA 0.635 5.191 4.556 0.000 0.000 0.344 405 H C 0.241 175.652 175.328 0.138 0.000 1.192 405 H CA -0.767 55.364 56.048 0.139 0.000 1.290 405 H CB 0.995 30.852 29.762 0.158 0.000 1.571 405 H HN -0.080 nan 8.280 nan 0.000 0.555 406 A N 0.941 123.877 122.820 0.193 0.000 2.292 406 A HA 0.531 4.851 4.320 0.000 0.000 0.265 406 A C -0.414 177.211 177.584 0.068 0.000 1.133 406 A CA 0.166 52.210 52.037 0.011 0.000 0.807 406 A CB 0.096 18.970 19.000 -0.211 0.000 1.102 406 A HN 0.653 nan 8.150 nan 0.000 0.502 407 V N -3.427 116.393 119.914 -0.156 0.000 2.851 407 V HA 0.746 4.866 4.120 0.000 0.000 0.307 407 V C -1.379 174.579 176.094 -0.227 0.000 1.129 407 V CA -0.852 61.429 62.300 -0.032 0.000 0.932 407 V CB 1.371 33.164 31.823 -0.049 0.000 1.024 407 V HN 0.606 nan 8.190 nan 0.000 0.426 408 F N 2.922 122.850 119.950 -0.037 0.000 2.388 408 F HA 0.790 5.318 4.527 0.000 0.000 0.358 408 F C 0.218 176.066 175.800 0.079 0.000 1.122 408 F CA -0.881 57.095 58.000 -0.041 0.000 1.056 408 F CB 1.899 40.837 39.000 -0.103 0.000 1.155 408 F HN 0.417 nan 8.300 nan 0.000 0.461 409 V N 3.108 123.107 119.914 0.141 0.000 2.630 409 V HA 0.439 4.559 4.120 0.000 0.000 0.305 409 V C -0.451 175.754 176.094 0.185 0.000 1.046 409 V CA -0.906 61.484 62.300 0.150 0.000 0.934 409 V CB 1.832 33.676 31.823 0.034 0.000 1.003 409 V HN 0.732 nan 8.190 nan 0.000 0.451 410 Q N 2.633 122.544 119.800 0.185 0.000 2.381 410 Q HA 0.609 4.949 4.340 0.000 0.000 0.263 410 Q C -0.931 175.046 176.000 -0.038 0.000 1.030 410 Q CA -0.101 55.786 55.803 0.141 0.000 0.772 410 Q CB 1.508 30.369 28.738 0.204 0.000 1.232 410 Q HN 0.797 nan 8.270 nan 0.000 0.476 411 S N 3.175 118.815 115.700 -0.100 0.000 2.547 411 S HA 0.355 4.825 4.470 0.000 0.000 0.281 411 S C -0.361 174.217 174.600 -0.036 0.000 1.118 411 S CA -0.453 57.674 58.200 -0.121 0.000 0.947 411 S CB 0.741 63.889 63.200 -0.086 0.000 1.053 411 S HN 0.669 nan 8.310 nan 0.000 0.482 412 Y N 2.750 123.114 120.300 0.107 0.000 2.220 412 Y HA -0.010 4.540 4.550 0.000 0.000 0.291 412 Y C 2.014 177.964 175.900 0.083 0.000 1.129 412 Y CA 1.433 59.595 58.100 0.104 0.000 1.161 412 Y CB -0.901 37.639 38.460 0.133 0.000 0.997 412 Y HN 0.925 nan 8.280 nan 0.000 0.522 413 Y N 0.309 120.709 120.300 0.167 0.000 2.256 413 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 413 Y C 1.825 177.703 175.900 -0.037 0.000 1.155 413 Y CA 1.451 59.570 58.100 0.033 0.000 1.203 413 Y CB -0.527 37.919 38.460 -0.023 0.000 0.980 413 Y HN 0.070 nan 8.280 nan 0.000 0.530 414 L N -0.761 120.358 121.223 -0.173 0.000 2.209 414 L HA -0.092 4.248 4.340 0.000 0.000 0.207 414 L C 1.998 178.812 176.870 -0.094 0.000 1.094 414 L CA 0.808 55.426 54.840 -0.369 0.000 0.790 414 L CB -0.427 41.159 42.059 -0.788 0.000 0.932 414 L HN 0.109 nan 8.230 nan 0.000 0.447 415 D N 0.159 120.588 120.400 0.047 0.000 2.117 415 D HA -0.125 4.516 4.640 0.000 0.000 0.198 415 D C 2.324 178.668 176.300 0.072 0.000 0.982 415 D CA 0.884 55.003 54.000 0.198 0.000 0.828 415 D CB 0.019 40.968 40.800 0.247 0.000 0.967 415 D HN 0.144 nan 8.370 nan 0.000 0.464 416 R N 0.779 121.286 120.500 0.011 0.000 2.073 416 R HA -0.094 4.246 4.340 0.000 0.000 0.234 416 R C 1.976 178.219 176.300 -0.095 0.000 1.134 416 R CA 0.797 56.873 56.100 -0.039 0.000 0.952 416 R CB -0.167 30.102 30.300 -0.052 0.000 0.850 416 R HN 0.223 nan 8.270 nan 0.000 0.433 417 E N 0.046 120.126 120.200 -0.200 0.000 2.209 417 E HA -0.155 4.195 4.350 0.000 0.000 0.196 417 E C 1.361 177.903 176.600 -0.097 0.000 0.993 417 E CA 1.143 57.412 56.400 -0.218 0.000 0.819 417 E CB 0.010 29.485 29.700 -0.374 0.000 0.745 417 E HN 0.297 nan 8.360 nan 0.000 0.477 418 A N -0.363 122.435 122.820 -0.035 0.000 2.345 418 A HA 0.377 4.697 4.320 0.000 0.000 0.225 418 A C 1.575 179.150 177.584 -0.014 0.000 1.243 418 A CA 0.740 52.773 52.037 -0.006 0.000 0.875 418 A CB 0.030 19.053 19.000 0.038 0.000 0.929 418 A HN 0.216 nan 8.150 nan 0.000 0.502 419 G N -0.383 108.405 108.800 -0.019 0.000 2.168 419 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 419 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 419 G C 0.350 175.245 174.900 -0.008 0.000 0.997 419 G CA 0.437 45.527 45.100 -0.017 0.000 0.708 419 G HN 0.464 nan 8.290 nan 0.000 0.520 420 R N 0.001 120.504 120.500 0.005 0.000 2.549 420 R HA 0.754 5.094 4.340 0.000 0.000 0.267 420 R C 0.718 177.035 176.300 0.028 0.000 1.045 420 R CA 0.146 56.253 56.100 0.012 0.000 1.115 420 R CB 0.872 31.180 30.300 0.014 0.000 1.121 420 R HN 0.548 nan 8.270 nan 0.000 0.543 421 A N 2.349 125.186 122.820 0.029 0.000 2.304 421 A HA 0.436 4.756 4.320 0.000 0.000 0.271 421 A C -2.088 175.543 177.584 0.079 0.000 1.091 421 A CA -1.449 50.608 52.037 0.034 0.000 0.812 421 A CB -0.201 18.812 19.000 0.022 0.000 1.056 421 A HN 0.340 nan 8.150 nan 0.000 0.489 422 P HA 0.193 nan 4.420 nan 0.000 0.258 422 P C 0.947 178.405 177.300 0.264 0.000 1.187 422 P CA 2.138 65.342 63.100 0.174 0.000 0.767 422 P CB 0.330 31.998 31.700 -0.053 0.000 0.770 423 G N 3.225 112.230 108.800 0.341 0.000 2.184 423 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 423 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 423 G C 0.498 175.475 174.900 0.128 0.000 0.975 423 G CA 0.249 45.481 45.100 0.220 0.000 0.642 423 G HN 0.579 nan 8.290 nan 0.000 0.536 424 D N 0.799 121.259 120.400 0.100 0.000 3.072 424 D HA 0.605 5.245 4.640 0.000 0.000 0.250 424 D C 0.450 176.747 176.300 -0.004 0.000 1.304 424 D CA 0.968 54.993 54.000 0.042 0.000 0.861 424 D CB -0.415 40.404 40.800 0.031 0.000 1.062 424 D HN 1.195 nan 8.370 nan 0.000 0.481 425 A N -0.426 122.381 122.820 -0.022 0.000 2.585 425 A HA 0.462 4.782 4.320 0.000 0.000 0.299 425 A C -1.686 175.782 177.584 -0.193 0.000 1.047 425 A CA -0.731 51.218 52.037 -0.148 0.000 0.723 425 A CB 0.974 19.848 19.000 -0.210 0.000 1.275 425 A HN 0.001 nan 8.150 nan 0.000 0.408 426 V N 3.028 122.741 119.914 -0.336 0.000 2.409 426 V HA 0.464 4.584 4.120 0.000 0.000 0.291 426 V C -0.819 175.067 176.094 -0.348 0.000 1.020 426 V CA -0.468 61.606 62.300 -0.376 0.000 0.848 426 V CB 1.372 32.794 31.823 -0.668 0.000 0.990 426 V HN 0.883 nan 8.190 nan 0.000 0.430 427 H N 3.052 122.018 119.070 -0.174 0.000 2.640 427 H HA 0.375 4.932 4.556 0.000 0.000 0.297 427 H C 0.088 175.257 175.328 -0.265 0.000 1.073 427 H CA -0.348 55.602 56.048 -0.163 0.000 1.305 427 H CB 0.678 30.374 29.762 -0.111 0.000 1.404 427 H HN 0.518 nan 8.280 nan 0.000 0.459 428 K N 4.640 124.857 120.400 -0.306 0.000 2.285 428 K HA 0.270 4.590 4.320 0.000 0.000 0.286 428 K C -0.647 175.581 176.600 -0.621 0.000 1.072 428 K CA -0.370 55.508 56.287 -0.682 0.000 0.913 428 K CB 0.434 32.448 32.500 -0.809 0.000 1.067 428 K HN 0.583 nan 8.250 nan 0.000 0.479 429 I N 5.024 125.278 120.570 -0.528 0.000 2.396 429 I HA 0.142 4.312 4.170 0.000 0.000 0.292 429 I C -0.477 175.391 176.117 -0.415 0.000 0.999 429 I CA -0.905 60.190 61.300 -0.342 0.000 1.310 429 I CB 0.640 38.565 38.000 -0.126 0.000 1.404 429 I HN 0.535 nan 8.210 nan 0.000 0.496 430 Y N 6.262 126.547 120.300 -0.026 0.000 2.310 430 Y HA 0.298 4.848 4.550 0.000 0.000 0.326 430 Y C -1.989 173.935 175.900 0.040 0.000 1.151 430 Y CA -2.629 55.468 58.100 -0.005 0.000 1.195 430 Y CB 0.214 38.673 38.460 -0.001 0.000 1.210 430 Y HN 0.371 nan 8.280 nan 0.000 0.483 431 P HA -0.110 nan 4.420 nan 0.000 0.259 431 P C 0.435 177.830 177.300 0.159 0.000 1.163 431 P CA 1.988 65.189 63.100 0.169 0.000 0.760 431 P CB 0.503 32.293 31.700 0.151 0.000 0.762 432 S N 0.989 116.780 115.700 0.151 0.000 2.319 432 S HA -0.210 4.260 4.470 0.000 0.000 0.253 432 S C 0.569 175.271 174.600 0.170 0.000 1.235 432 S CA 0.388 58.671 58.200 0.137 0.000 1.388 432 S CB -2.409 60.855 63.200 0.107 0.000 1.723 432 S HN 0.740 nan 8.310 nan 0.000 0.611 433 A N 1.112 124.049 122.820 0.195 0.000 2.498 433 A HA 0.537 4.857 4.320 0.000 0.000 0.239 433 A C -0.285 177.486 177.584 0.311 0.000 1.068 433 A CA 0.759 52.932 52.037 0.227 0.000 0.766 433 A CB 0.001 19.121 19.000 0.200 0.000 1.003 433 A HN 1.526 nan 8.150 nan 0.000 0.497 434 Y N 3.022 123.432 120.300 0.183 0.000 2.681 434 Y HA 0.547 5.098 4.550 0.000 0.000 0.347 434 Y C -1.208 174.926 175.900 0.391 0.000 1.029 434 Y CA -1.453 56.799 58.100 0.254 0.000 1.279 434 Y CB 0.156 38.731 38.460 0.192 0.000 1.096 434 Y HN 0.495 nan 8.280 nan 0.000 0.580 435 I N 3.814 124.482 120.570 0.164 0.000 2.607 435 I HA 0.375 4.545 4.170 0.000 0.000 0.305 435 I C -0.250 175.639 176.117 -0.380 0.000 0.995 435 I CA -1.000 60.285 61.300 -0.026 0.000 1.148 435 I CB 1.675 39.656 38.000 -0.031 0.000 1.323 435 I HN 0.341 nan 8.210 nan 0.000 0.461 436 K N 3.493 123.255 120.400 -1.065 0.000 2.234 436 K HA 0.424 4.744 4.320 0.000 0.000 0.282 436 K C 0.343 176.607 176.600 -0.561 0.000 1.039 436 K CA -0.241 55.071 56.287 -1.625 0.000 0.928 436 K CB 0.964 32.210 32.500 -2.090 0.000 1.039 436 K HN 0.577 nan 8.250 nan 0.000 0.470 437 V N 1.572 121.260 119.914 -0.376 0.000 3.556 437 V HA 0.414 4.534 4.120 0.000 0.000 0.287 437 V C -0.416 175.737 176.094 0.098 0.000 1.422 437 V CA -0.310 61.961 62.300 -0.048 0.000 1.038 437 V CB -0.282 31.530 31.823 -0.019 0.000 0.850 437 V HN 0.631 nan 8.190 nan 0.000 0.437 438 F N 1.164 120.893 119.950 -0.368 0.000 2.604 438 F HA 0.640 5.167 4.527 0.000 0.000 0.316 438 F C -1.741 173.732 175.800 -0.545 0.000 1.136 438 F CA -1.023 56.778 58.000 -0.331 0.000 0.989 438 F CB 1.898 40.842 39.000 -0.093 0.000 1.258 438 F HN 0.044 nan 8.300 nan 0.000 0.451 439 D N 6.620 126.229 120.400 -1.318 0.000 2.453 439 D HA 0.143 4.783 4.640 0.000 0.000 0.238 439 D C 0.763 176.439 176.300 -1.041 0.000 1.088 439 D CA -0.300 53.093 54.000 -1.011 0.000 0.854 439 D CB 1.670 42.004 40.800 -0.778 0.000 1.076 439 D HN 0.711 nan 8.370 nan 0.000 0.533 440 L N 5.779 126.544 121.223 -0.764 0.000 1.997 440 L HA -0.173 4.167 4.340 0.000 0.000 0.216 440 L C 2.497 179.254 176.870 -0.188 0.000 1.074 440 L CA 1.925 56.530 54.840 -0.392 0.000 0.763 440 L CB -0.482 41.533 42.059 -0.074 0.000 0.890 440 L HN 0.497 nan 8.230 nan 0.000 0.434 441 R N -0.959 119.459 120.500 -0.138 0.000 2.094 441 R HA -0.242 4.099 4.340 0.000 0.000 0.239 441 R C 2.356 178.654 176.300 -0.004 0.000 1.137 441 R CA 2.285 58.372 56.100 -0.021 0.000 0.943 441 R CB -0.433 29.851 30.300 -0.028 0.000 0.850 441 R HN 0.569 nan 8.270 nan 0.000 0.433 442 Q N -0.350 119.404 119.800 -0.077 0.000 2.152 442 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 442 Q C 2.420 178.415 176.000 -0.008 0.000 0.985 442 Q CA 1.734 57.520 55.803 -0.028 0.000 0.863 442 Q CB -0.284 28.459 28.738 0.009 0.000 0.904 442 Q HN 0.506 nan 8.270 nan 0.000 0.422 443 C N -0.135 119.135 119.300 -0.051 0.000 2.473 443 C HA -0.187 4.273 4.460 0.000 0.000 0.279 443 C C 2.629 177.696 174.990 0.129 0.000 1.250 443 C CA 1.468 60.541 59.018 0.093 0.000 1.713 443 C CB -1.005 26.860 27.740 0.208 0.000 2.066 443 C HN 0.676 nan 8.230 nan 0.000 0.474 444 H N 0.765 119.861 119.070 0.043 0.000 2.289 444 H HA -0.197 4.359 4.556 0.000 0.000 0.294 444 H C 2.357 177.705 175.328 0.033 0.000 1.095 444 H CA 2.780 58.858 56.048 0.050 0.000 1.256 444 H CB -0.462 29.318 29.762 0.031 0.000 1.359 444 H HN 0.447 nan 8.280 nan 0.000 0.487 445 R N -0.044 120.391 120.500 -0.109 0.000 2.103 445 R HA -0.199 4.141 4.340 0.000 0.000 0.234 445 R C 2.510 178.733 176.300 -0.128 0.000 1.132 445 R CA 2.059 58.063 56.100 -0.160 0.000 0.925 445 R CB -0.663 29.608 30.300 -0.048 0.000 0.842 445 R HN 0.387 nan 8.270 nan 0.000 0.430 446 Q N -0.093 119.673 119.800 -0.057 0.000 2.268 446 Q HA -0.168 4.172 4.340 0.000 0.000 0.210 446 Q C 1.825 177.798 176.000 -0.046 0.000 0.988 446 Q CA 1.990 57.767 55.803 -0.045 0.000 0.883 446 Q CB -0.112 28.612 28.738 -0.023 0.000 0.911 446 Q HN 0.463 nan 8.270 nan 0.000 0.430 447 M N -0.842 118.732 119.600 -0.043 0.000 2.081 447 M HA -0.180 4.301 4.480 0.000 0.000 0.261 447 M C 2.126 178.395 176.300 -0.051 0.000 1.075 447 M CA 1.818 57.106 55.300 -0.020 0.000 1.133 447 M CB -0.243 32.373 32.600 0.027 0.000 1.330 447 M HN 0.213 nan 8.290 nan 0.000 0.414 448 Q N -0.150 119.578 119.800 -0.119 0.000 2.234 448 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 448 Q C 1.936 177.896 176.000 -0.066 0.000 0.980 448 Q CA 1.406 57.148 55.803 -0.101 0.000 0.869 448 Q CB -0.319 28.315 28.738 -0.173 0.000 0.912 448 Q HN 0.467 nan 8.270 nan 0.000 0.436 449 Q N 0.398 120.155 119.800 -0.071 0.000 2.096 449 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 449 Q C 1.971 177.949 176.000 -0.036 0.000 0.982 449 Q CA 1.429 57.201 55.803 -0.051 0.000 0.850 449 Q CB 0.218 28.924 28.738 -0.053 0.000 0.901 449 Q HN 0.319 nan 8.270 nan 0.000 0.422 450 Q N -1.170 118.611 119.800 -0.032 0.000 2.163 450 Q HA 0.083 4.424 4.340 0.000 0.000 0.198 450 Q C 2.007 178.001 176.000 -0.010 0.000 0.954 450 Q CA 1.134 56.925 55.803 -0.020 0.000 0.851 450 Q CB -0.228 28.500 28.738 -0.016 0.000 0.928 450 Q HN 0.451 nan 8.270 nan 0.000 0.459 451 A N 1.325 124.141 122.820 -0.007 0.000 1.972 451 A HA -0.034 4.287 4.320 0.000 0.000 0.219 451 A C 2.290 179.874 177.584 -0.000 0.000 1.169 451 A CA 1.673 53.712 52.037 0.004 0.000 0.635 451 A CB -0.486 18.521 19.000 0.011 0.000 0.810 451 A HN 0.332 nan 8.150 nan 0.000 0.446 452 A N -0.046 122.769 122.820 -0.009 0.000 1.841 452 A HA -0.095 4.226 4.320 0.000 0.000 0.214 452 A C 2.477 180.057 177.584 -0.006 0.000 1.195 452 A CA 2.560 54.592 52.037 -0.008 0.000 0.611 452 A CB -1.552 17.439 19.000 -0.015 0.000 0.835 452 A HN 0.804 nan 8.150 nan 0.000 0.443 453 T N -1.793 112.756 114.554 -0.009 0.000 2.849 453 T HA -0.009 4.341 4.350 0.000 0.000 0.270 453 T C 1.823 176.521 174.700 -0.004 0.000 1.066 453 T CA 1.832 63.927 62.100 -0.008 0.000 1.130 453 T CB -0.537 68.324 68.868 -0.011 0.000 0.864 453 T HN 0.575 nan 8.240 nan 0.000 0.481 454 A N 1.763 124.582 122.820 -0.002 0.000 1.872 454 A HA -0.046 4.274 4.320 0.000 0.000 0.214 454 A C 2.464 180.050 177.584 0.003 0.000 1.187 454 A CA 1.371 53.409 52.037 0.001 0.000 0.614 454 A CB -0.824 18.178 19.000 0.005 0.000 0.826 454 A HN 0.617 nan 8.150 nan 0.000 0.442 455 Q N -0.385 119.417 119.800 0.004 0.000 2.248 455 Q HA -0.169 4.172 4.340 0.000 0.000 0.208 455 Q C 2.250 178.252 176.000 0.003 0.000 0.984 455 Q CA 1.477 57.283 55.803 0.005 0.000 0.875 455 Q CB -0.400 28.343 28.738 0.007 0.000 0.910 455 Q HN 0.713 nan 8.270 nan 0.000 0.433 456 A N 0.926 123.747 122.820 0.001 0.000 1.850 456 A HA 0.117 4.437 4.320 0.000 0.000 0.212 456 A C 2.253 179.837 177.584 0.000 0.000 1.208 456 A CA 0.971 53.008 52.037 0.000 0.000 0.609 456 A CB -0.833 18.166 19.000 -0.002 0.000 0.860 456 A HN 0.347 nan 8.150 nan 0.000 0.448 457 A N -0.390 122.430 122.820 -0.001 0.000 2.186 457 A HA 0.228 4.548 4.320 0.000 0.000 0.219 457 A C 2.153 179.738 177.584 0.001 0.000 1.159 457 A CA 1.832 53.869 52.037 -0.000 0.000 0.680 457 A CB -0.650 18.350 19.000 -0.001 0.000 0.787 457 A HN 0.936 nan 8.150 nan 0.000 0.467 458 A N -0.719 122.102 122.820 0.001 0.000 1.943 458 A HA 0.439 4.760 4.320 0.000 0.000 0.213 458 A C 2.316 179.901 177.584 0.002 0.000 1.181 458 A CA 1.266 53.304 52.037 0.002 0.000 0.653 458 A CB -0.608 18.394 19.000 0.003 0.000 0.833 458 A HN 0.906 nan 8.150 nan 0.000 0.451 459 A N -0.416 122.405 122.820 0.002 0.000 2.072 459 A HA 0.439 4.759 4.320 0.000 0.000 0.216 459 A C 2.244 179.829 177.584 0.001 0.000 1.156 459 A CA 1.275 53.313 52.037 0.002 0.000 0.701 459 A CB -0.579 18.422 19.000 0.002 0.000 0.816 459 A HN 0.873 nan 8.150 nan 0.000 0.458 460 A N -0.012 122.808 122.820 0.001 0.000 2.066 460 A HA 0.072 4.393 4.320 0.000 0.000 0.218 460 A C 1.411 178.995 177.584 0.000 0.000 1.157 460 A CA 1.016 53.053 52.037 0.000 0.000 0.670 460 A CB -0.354 18.645 19.000 -0.000 0.000 0.804 460 A HN 0.793 nan 8.150 nan 0.000 0.453 491 G N 2.726 111.540 108.800 0.022 0.000 2.788 491 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 491 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 491 G C 0.638 175.560 174.900 0.036 0.000 1.305 491 G CA -0.214 44.901 45.100 0.026 0.000 1.005 491 G HN 0.257 nan 8.290 nan 0.000 0.496 492 V N -0.192 119.746 119.914 0.039 0.000 2.469 492 V HA -0.116 4.004 4.120 0.000 0.000 0.251 492 V C 1.890 178.020 176.094 0.060 0.000 1.064 492 V CA 2.729 65.059 62.300 0.050 0.000 1.066 492 V CB -0.385 31.466 31.823 0.047 0.000 0.667 492 V HN 0.658 nan 8.190 nan 0.000 0.461 493 D N -0.482 119.951 120.400 0.054 0.000 2.277 493 D HA -0.090 4.550 4.640 0.000 0.000 0.208 493 D C 1.707 178.047 176.300 0.067 0.000 0.962 493 D CA 1.205 55.242 54.000 0.062 0.000 0.865 493 D CB -0.026 40.805 40.800 0.053 0.000 0.939 493 D HN 0.595 nan 8.370 nan 0.000 0.510 494 D N 0.808 121.244 120.400 0.060 0.000 2.120 494 D HA -0.055 4.586 4.640 0.000 0.000 0.202 494 D C 2.314 178.660 176.300 0.076 0.000 0.972 494 D CA 0.333 54.370 54.000 0.063 0.000 0.837 494 D CB 0.111 40.935 40.800 0.040 0.000 0.989 494 D HN 0.272 nan 8.370 nan 0.000 0.469 495 L N 1.018 122.281 121.223 0.067 0.000 2.418 495 L HA 0.113 4.453 4.340 0.000 0.000 0.218 495 L C 2.317 179.252 176.870 0.109 0.000 1.125 495 L CA 0.527 55.412 54.840 0.075 0.000 0.835 495 L CB -0.123 41.971 42.059 0.058 0.000 0.953 495 L HN -0.141 nan 8.230 nan 0.000 0.454 496 R N 0.241 120.803 120.500 0.103 0.000 2.235 496 R HA -0.055 4.286 4.340 0.000 0.000 0.213 496 R C 1.837 178.196 176.300 0.099 0.000 1.059 496 R CA 0.649 56.812 56.100 0.105 0.000 0.997 496 R CB -0.483 29.878 30.300 0.101 0.000 0.884 496 R HN 0.384 nan 8.270 nan 0.000 0.462 497 R N 0.979 121.561 120.500 0.138 0.000 2.120 497 R HA -0.014 4.326 4.340 0.000 0.000 0.234 497 R C 2.194 178.675 176.300 0.303 0.000 1.123 497 R CA 1.342 57.549 56.100 0.177 0.000 0.975 497 R CB -0.412 30.061 30.300 0.288 0.000 0.866 497 R HN 0.270 nan 8.270 nan 0.000 0.446 498 L N -0.275 121.171 121.223 0.372 0.000 2.265 498 L HA -0.172 4.168 4.340 0.000 0.000 0.215 498 L C 1.610 178.665 176.870 0.309 0.000 1.117 498 L CA 0.631 55.737 54.840 0.444 0.000 0.782 498 L CB -0.225 41.996 42.059 0.270 0.000 0.914 498 L HN 0.301 nan 8.230 nan 0.000 0.441 499 C N -0.604 118.775 119.300 0.131 0.000 2.780 499 C HA 0.396 4.856 4.460 0.000 0.000 0.287 499 C C 1.005 175.867 174.990 -0.213 0.000 1.288 499 C CA -0.796 58.208 59.018 -0.024 0.000 1.713 499 C CB -1.124 26.656 27.740 0.066 0.000 1.955 499 C HN 0.191 nan 8.230 nan 0.000 0.613 500 I N 0.715 121.160 120.570 -0.209 0.000 2.603 500 I HA 0.500 4.670 4.170 0.000 0.000 0.300 500 I C -0.664 175.300 176.117 -0.254 0.000 1.017 500 I CA -0.530 60.581 61.300 -0.317 0.000 1.098 500 I CB 1.832 39.615 38.000 -0.362 0.000 1.279 500 I HN -0.029 nan 8.210 nan 0.000 0.437 501 L N 5.372 126.476 121.223 -0.197 0.000 2.410 501 L HA 0.559 4.900 4.340 0.000 0.000 0.270 501 L C -0.700 176.159 176.870 -0.018 0.000 0.983 501 L CA -0.606 54.170 54.840 -0.106 0.000 0.822 501 L CB 2.114 44.133 42.059 -0.068 0.000 1.285 501 L HN 0.515 nan 8.230 nan 0.000 0.409 502 R N 3.688 124.196 120.500 0.013 0.000 2.670 502 R HA 0.736 5.077 4.340 0.000 0.000 0.289 502 R C -1.114 175.267 176.300 0.134 0.000 0.965 502 R CA -0.683 55.469 56.100 0.086 0.000 0.899 502 R CB 2.739 33.017 30.300 -0.035 0.000 1.173 502 R HN 0.528 nan 8.270 nan 0.000 0.456 503 M N 1.620 121.323 119.600 0.173 0.000 2.224 503 M HA 0.232 4.712 4.480 0.000 0.000 0.281 503 M C -1.409 174.953 176.300 0.104 0.000 1.025 503 M CA -0.316 55.055 55.300 0.118 0.000 0.954 503 M CB 2.313 34.904 32.600 -0.016 0.000 1.639 503 M HN 0.538 nan 8.290 nan 0.000 0.461 504 S N 3.705 119.518 115.700 0.189 0.000 2.462 504 S HA 0.679 5.149 4.470 0.000 0.000 0.294 504 S C -1.112 173.589 174.600 0.169 0.000 1.144 504 S CA -0.443 57.887 58.200 0.217 0.000 1.088 504 S CB 0.527 63.850 63.200 0.205 0.000 1.009 504 S HN 0.526 nan 8.310 nan 0.000 0.484 505 F N 4.850 124.985 119.950 0.308 0.000 2.394 505 F HA 0.449 4.976 4.527 0.000 0.000 0.340 505 F C 1.349 177.291 175.800 0.237 0.000 1.105 505 F CA -0.023 58.134 58.000 0.262 0.000 1.124 505 F CB 0.922 40.037 39.000 0.192 0.000 1.145 505 F HN 0.525 nan 8.300 nan 0.000 0.505 506 V N -0.972 119.219 119.914 0.461 0.000 0.663 506 V HA -0.410 3.710 4.120 0.000 0.000 0.092 506 V C 0.733 177.006 176.094 0.298 0.000 1.173 506 V CA 1.349 63.868 62.300 0.366 0.000 3.186 506 V CB -1.445 30.523 31.823 0.242 0.000 0.398 506 V HN 0.707 nan 8.190 nan 0.000 0.384 507 K N 2.014 122.478 120.400 0.107 0.000 2.276 507 K HA 0.507 4.828 4.320 0.000 0.000 0.259 507 K C 0.186 176.374 176.600 -0.688 0.000 1.001 507 K CA 1.010 57.204 56.287 -0.155 0.000 0.927 507 K CB 0.397 32.842 32.500 -0.092 0.000 0.969 507 K HN 0.946 nan 8.250 nan 0.000 0.490 508 G N 0.590 108.627 108.800 -1.272 0.000 2.519 508 G HA2 0.575 4.535 3.960 0.000 0.000 0.307 508 G HA3 0.575 4.535 3.960 0.000 0.000 0.307 508 G C -1.163 173.055 174.900 -1.137 0.000 1.266 508 G CA -0.944 42.822 45.100 -2.224 0.000 0.970 508 G HN 0.712 nan 8.290 nan 0.000 0.481 509 W N 0.726 121.505 121.300 -0.869 0.000 3.365 509 W HA 0.847 5.507 4.660 0.000 0.000 0.477 509 W C 0.582 177.057 176.519 -0.073 0.000 1.356 509 W CA -0.684 56.441 57.345 -0.366 0.000 1.038 509 W CB 0.402 29.675 29.460 -0.312 0.000 2.489 509 W HN 1.671 nan 8.180 nan 0.000 0.680 510 G N -0.407 108.348 108.800 -0.076 0.000 2.655 510 G HA2 -0.150 3.810 3.960 0.000 0.000 0.680 510 G HA3 -0.150 3.810 3.960 0.000 0.000 0.680 510 G C -1.957 172.957 174.900 0.023 0.000 1.302 510 G CA -0.493 44.510 45.100 -0.160 0.000 0.872 510 G HN 0.654 nan 8.290 nan 0.000 0.540 511 P HA 0.144 nan 4.420 nan 0.000 0.269 511 P C 0.089 177.344 177.300 -0.075 0.000 1.376 511 P CA 1.423 64.504 63.100 -0.032 0.000 0.775 511 P CB 0.260 31.934 31.700 -0.044 0.000 1.345 512 D N -1.425 118.907 120.400 -0.114 0.000 2.672 512 D HA 0.101 4.741 4.640 0.000 0.000 0.287 512 D C -0.941 175.019 176.300 -0.567 0.000 1.559 512 D CA -0.250 53.560 54.000 -0.317 0.000 0.796 512 D CB 0.371 40.934 40.800 -0.396 0.000 1.181 512 D HN -0.034 nan 8.370 nan 0.000 0.458 513 Y N -0.847 119.424 120.300 -0.049 0.000 2.562 513 Y HA 0.347 4.898 4.550 0.000 0.000 0.345 513 Y C -1.708 174.178 175.900 -0.024 0.000 1.045 513 Y CA -1.690 56.386 58.100 -0.041 0.000 1.028 513 Y CB 1.500 39.913 38.460 -0.078 0.000 1.297 513 Y HN -0.288 nan 8.280 nan 0.000 0.463 514 P HA -0.077 nan 4.420 nan 0.000 0.221 514 P C -0.529 176.816 177.300 0.075 0.000 1.145 514 P CA 1.279 64.430 63.100 0.085 0.000 0.795 514 P CB 0.247 31.990 31.700 0.072 0.000 0.775 515 R N 0.008 120.566 120.500 0.097 0.000 2.221 515 R HA 0.238 4.579 4.340 0.000 0.000 0.327 515 R C 1.113 177.482 176.300 0.116 0.000 1.033 515 R CA -0.130 56.010 56.100 0.067 0.000 0.887 515 R CB 0.560 30.877 30.300 0.028 0.000 1.057 515 R HN 0.229 nan 8.270 nan 0.000 0.455 516 Q N 0.796 120.641 119.800 0.074 0.000 2.123 516 Q HA -0.011 4.330 4.340 0.000 0.000 0.196 516 Q C 0.465 176.555 176.000 0.149 0.000 0.958 516 Q CA 0.876 56.736 55.803 0.095 0.000 0.841 516 Q CB 0.405 29.168 28.738 0.041 0.000 0.915 516 Q HN 0.658 nan 8.270 nan 0.000 0.455 517 S N -1.068 114.632 115.700 0.000 0.000 2.638 517 S HA 0.341 4.811 4.470 0.000 0.000 0.302 517 S C 0.554 174.760 174.600 -0.657 0.000 1.096 517 S CA -0.862 57.219 58.200 -0.199 0.000 0.953 517 S CB 1.415 64.483 63.200 -0.220 0.000 1.107 517 S HN 0.259 nan 8.310 nan 0.000 0.503 518 I N 0.628 120.372 120.570 -1.376 0.000 2.700 518 I HA -0.064 4.106 4.170 0.000 0.000 0.261 518 I C 1.456 176.702 176.117 -1.452 0.000 1.219 518 I CA 1.003 61.152 61.300 -1.918 0.000 1.463 518 I CB -0.165 36.364 38.000 -2.452 0.000 1.092 518 I HN 0.683 nan 8.210 nan 0.000 0.452 519 K N 0.539 120.417 120.400 -0.870 0.000 2.591 519 K HA -0.080 4.240 4.320 0.000 0.000 0.197 519 K C 1.017 177.492 176.600 -0.209 0.000 1.026 519 K CA 0.333 56.384 56.287 -0.394 0.000 1.127 519 K CB 0.069 32.449 32.500 -0.200 0.000 0.871 519 K HN 0.429 nan 8.250 nan 0.000 0.507 520 E N 0.516 120.537 120.200 -0.298 0.000 2.541 520 E HA -0.021 4.329 4.350 0.000 0.000 0.219 520 E C -0.217 176.321 176.600 -0.104 0.000 0.922 520 E CA -0.068 56.247 56.400 -0.141 0.000 1.095 520 E CB 0.771 30.401 29.700 -0.117 0.000 1.112 520 E HN 0.207 nan 8.360 nan 0.000 0.516 521 T N -0.356 114.085 114.554 -0.188 0.000 2.918 521 T HA 0.125 4.475 4.350 0.000 0.000 0.302 521 T C -1.476 173.281 174.700 0.094 0.000 1.045 521 T CA -1.370 60.685 62.100 -0.073 0.000 1.114 521 T CB 1.233 70.013 68.868 -0.147 0.000 0.965 521 T HN -0.133 nan 8.240 nan 0.000 0.540 522 P HA 0.061 nan 4.420 nan 0.000 0.222 522 P C 0.401 177.809 177.300 0.179 0.000 1.147 522 P CA 0.408 63.583 63.100 0.125 0.000 0.790 522 P CB -0.393 31.368 31.700 0.102 0.000 0.780 523 C N -1.536 117.932 119.300 0.280 0.000 3.094 523 C HA 0.737 5.197 4.460 0.000 0.000 0.414 523 C C -1.055 174.265 174.990 0.549 0.000 0.993 523 C CA -1.056 58.167 59.018 0.341 0.000 1.217 523 C CB 0.334 28.314 27.740 0.400 0.000 1.603 523 C HN 0.499 nan 8.230 nan 0.000 0.564 524 W N 2.404 123.838 121.300 0.223 0.000 2.940 524 W HA 0.856 5.516 4.660 0.000 0.000 0.394 524 W C -1.660 175.065 176.519 0.343 0.000 1.155 524 W CA -1.488 55.997 57.345 0.234 0.000 1.165 524 W CB 0.526 29.953 29.460 -0.055 0.000 1.492 524 W HN 1.067 nan 8.180 nan 0.000 0.593 525 I N -1.079 119.750 120.570 0.431 0.000 2.913 525 I HA 0.625 4.795 4.170 0.000 0.000 0.302 525 I C -1.368 174.942 176.117 0.321 0.000 1.246 525 I CA -0.939 60.548 61.300 0.313 0.000 1.010 525 I CB 2.774 41.040 38.000 0.444 0.000 1.259 525 I HN 0.506 nan 8.210 nan 0.000 0.434 526 E N 4.852 125.207 120.200 0.258 0.000 2.165 526 E HA 0.623 4.973 4.350 0.000 0.000 0.266 526 E C -1.601 175.152 176.600 0.256 0.000 0.889 526 E CA -0.766 55.784 56.400 0.249 0.000 0.756 526 E CB 1.998 31.840 29.700 0.237 0.000 1.131 526 E HN 0.642 nan 8.360 nan 0.000 0.411 527 I N 3.741 124.404 120.570 0.154 0.000 2.354 527 I HA 0.281 4.451 4.170 0.000 0.000 0.292 527 I C -0.730 175.414 176.117 0.045 0.000 0.989 527 I CA -0.855 60.515 61.300 0.117 0.000 1.188 527 I CB 1.237 39.271 38.000 0.057 0.000 1.342 527 I HN 0.508 nan 8.210 nan 0.000 0.457 528 H N 5.913 124.982 119.070 -0.003 0.000 2.551 528 H HA 0.399 4.955 4.556 0.000 0.000 0.321 528 H C -0.823 174.540 175.328 0.059 0.000 1.028 528 H CA -0.625 55.441 56.048 0.030 0.000 1.215 528 H CB 1.227 31.037 29.762 0.080 0.000 1.414 528 H HN 0.249 nan 8.280 nan 0.000 0.480 529 L N 4.435 125.701 121.223 0.072 0.000 2.283 529 L HA 0.101 4.442 4.340 0.000 0.000 0.287 529 L C 1.537 178.580 176.870 0.287 0.000 1.073 529 L CA 0.454 55.368 54.840 0.123 0.000 0.822 529 L CB -0.193 41.804 42.059 -0.103 0.000 1.186 529 L HN 0.869 nan 8.230 nan 0.000 0.436 530 H N 1.902 121.066 119.070 0.157 0.000 2.319 530 H HA -0.197 4.359 4.556 0.000 0.000 0.299 530 H C 1.821 177.253 175.328 0.173 0.000 1.092 530 H CA 1.439 57.582 56.048 0.159 0.000 1.302 530 H CB 0.565 30.427 29.762 0.167 0.000 1.373 530 H HN 0.429 nan 8.280 nan 0.000 0.497 531 R N 1.376 122.085 120.500 0.349 0.000 2.083 531 R HA -0.110 4.230 4.340 0.000 0.000 0.237 531 R C 2.458 178.915 176.300 0.262 0.000 1.137 531 R CA 1.533 57.803 56.100 0.282 0.000 0.951 531 R CB -0.853 29.606 30.300 0.266 0.000 0.851 531 R HN 0.299 nan 8.270 nan 0.000 0.434 532 A N 0.239 123.238 122.820 0.298 0.000 1.948 532 A HA -0.145 4.175 4.320 0.000 0.000 0.220 532 A C 2.267 179.988 177.584 0.228 0.000 1.177 532 A CA 1.679 53.903 52.037 0.312 0.000 0.636 532 A CB -0.620 18.591 19.000 0.352 0.000 0.815 532 A HN 0.373 nan 8.150 nan 0.000 0.449 533 L N -1.272 120.063 121.223 0.186 0.000 2.109 533 L HA -0.192 4.148 4.340 0.000 0.000 0.207 533 L C 2.868 179.804 176.870 0.109 0.000 1.086 533 L CA 1.245 56.165 54.840 0.133 0.000 0.760 533 L CB -0.568 41.546 42.059 0.091 0.000 0.910 533 L HN 0.475 nan 8.230 nan 0.000 0.437 534 Q N 0.048 119.917 119.800 0.114 0.000 2.084 534 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 534 Q C 2.345 178.419 176.000 0.125 0.000 0.978 534 Q CA 1.317 57.159 55.803 0.066 0.000 0.844 534 Q CB -0.153 28.631 28.738 0.077 0.000 0.898 534 Q HN 0.520 nan 8.270 nan 0.000 0.426 535 L N 0.211 121.551 121.223 0.195 0.000 2.083 535 L HA -0.177 4.163 4.340 0.000 0.000 0.209 535 L C 2.341 179.328 176.870 0.194 0.000 1.083 535 L CA 0.409 55.374 54.840 0.208 0.000 0.752 535 L CB -0.428 41.754 42.059 0.204 0.000 0.899 535 L HN 0.268 nan 8.230 nan 0.000 0.433 536 L N 0.304 121.631 121.223 0.172 0.000 2.141 536 L HA -0.192 4.149 4.340 0.000 0.000 0.209 536 L C 1.929 178.876 176.870 0.128 0.000 1.094 536 L CA 1.854 56.784 54.840 0.150 0.000 0.763 536 L CB -0.665 41.479 42.059 0.140 0.000 0.908 536 L HN 0.173 nan 8.230 nan 0.000 0.437 537 D N -0.707 119.752 120.400 0.099 0.000 2.144 537 D HA -0.239 4.401 4.640 0.000 0.000 0.199 537 D C 2.111 178.437 176.300 0.045 0.000 0.984 537 D CA 1.315 55.367 54.000 0.087 0.000 0.834 537 D CB 0.084 40.894 40.800 0.015 0.000 0.955 537 D HN 0.564 nan 8.370 nan 0.000 0.465 538 E N -0.643 119.564 120.200 0.011 0.000 2.028 538 E HA -0.133 4.217 4.350 0.000 0.000 0.191 538 E C 2.144 178.795 176.600 0.084 0.000 0.988 538 E CA 0.960 57.349 56.400 -0.017 0.000 0.799 538 E CB 0.101 29.843 29.700 0.070 0.000 0.755 538 E HN 0.109 nan 8.360 nan 0.000 0.447 539 V N 1.459 121.451 119.914 0.129 0.000 2.332 539 V HA -0.275 3.845 4.120 0.000 0.000 0.248 539 V C 2.417 178.592 176.094 0.135 0.000 1.055 539 V CA 1.471 63.846 62.300 0.125 0.000 1.038 539 V CB -0.452 31.439 31.823 0.112 0.000 0.651 539 V HN 0.356 nan 8.190 nan 0.000 0.450 540 L N -0.769 120.556 121.223 0.168 0.000 2.127 540 L HA -0.209 4.131 4.340 0.000 0.000 0.211 540 L C 2.444 179.417 176.870 0.171 0.000 1.089 540 L CA 1.457 56.393 54.840 0.160 0.000 0.757 540 L CB -0.772 41.387 42.059 0.165 0.000 0.899 540 L HN 0.418 nan 8.230 nan 0.000 0.434 541 H N -1.157 117.936 119.070 0.037 0.000 2.546 541 H HA -0.057 4.499 4.556 0.000 0.000 0.277 541 H C 1.808 177.154 175.328 0.029 0.000 1.004 541 H CA 1.324 57.390 56.048 0.031 0.000 1.231 541 H CB -0.120 29.661 29.762 0.032 0.000 1.382 541 H HN 0.318 nan 8.280 nan 0.000 0.580 542 T N -2.659 111.985 114.554 0.149 0.000 3.214 542 T HA 0.233 4.583 4.350 0.000 0.000 0.264 542 T C 0.508 175.242 174.700 0.057 0.000 1.012 542 T CA -0.357 61.797 62.100 0.090 0.000 0.901 542 T CB -0.338 68.578 68.868 0.081 0.000 1.070 542 T HN 0.081 nan 8.240 nan 0.000 0.561 543 M N 2.124 121.753 119.600 0.049 0.000 3.157 543 M HA 0.316 4.796 4.480 0.000 0.000 0.213 543 M C -2.570 173.740 176.300 0.016 0.000 1.177 543 M CA -1.838 53.480 55.300 0.029 0.000 1.109 543 M CB 0.604 33.221 32.600 0.029 0.000 1.262 543 M HN -0.137 nan 8.290 nan 0.000 0.570 544 P HA -0.180 nan 4.420 nan 0.000 0.224 544 P C 0.603 177.904 177.300 0.001 0.000 1.015 544 P CA 0.270 63.376 63.100 0.008 0.000 0.910 544 P CB -0.200 31.506 31.700 0.011 0.000 0.849 545 I N 4.202 124.767 120.570 -0.008 0.000 2.576 545 I HA -0.399 3.772 4.170 0.000 0.000 0.221 545 I C 1.968 178.082 176.117 -0.005 0.000 0.924 545 I CA 2.120 63.412 61.300 -0.013 0.000 1.228 545 I CB -1.705 36.283 38.000 -0.020 0.000 0.939 545 I HN 0.518 nan 8.210 nan 0.000 0.375 546 A N 0.824 123.641 122.820 -0.004 0.000 2.411 546 A HA -0.259 4.061 4.320 0.000 0.000 0.311 546 A C 0.138 177.721 177.584 -0.001 0.000 1.431 546 A CA 1.321 53.357 52.037 -0.002 0.000 0.971 546 A CB -2.439 16.561 19.000 0.001 0.000 0.964 546 A HN 0.735 nan 8.150 nan 0.000 0.384 547 D N -0.836 119.563 120.400 -0.002 0.000 2.175 547 D HA 0.602 5.242 4.640 0.000 0.000 0.248 547 D C -2.254 174.045 176.300 -0.000 0.000 1.047 547 D CA -2.085 51.915 54.000 -0.000 0.000 0.883 547 D CB 1.107 41.907 40.800 0.001 0.000 1.180 547 D HN 0.201 nan 8.370 nan 0.000 0.438 548 P HA 0.179 nan 4.420 nan 0.000 0.280 548 P C -0.740 176.560 177.300 0.000 0.000 1.477 548 P CA -0.493 62.607 63.100 -0.000 0.000 1.057 548 P CB 1.286 32.986 31.700 0.000 0.000 1.181 549 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 549 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 549 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 549 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 549 Q HN 0.000 nan 8.270 nan 0.000 0.481