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 2vkw_1_A DATA FIRST_RESID 496 DATA SEQUENCE QADTPSSPSI DQVEPYSSTA QVQFDEPEAT GGVPILKYKA EWRAVGEEVW DATA SEQUENCE HSKWYDAKEA SMEGIVTIVG LKPETTYAVR LAALNGKGLG EISAASEFKT DATA SEQUENCE QPVREPSAPK LEGQMGEDGN SIKVNLIKQD DGGSPIRHYL VRYRALSSEW DATA SEQUENCE KPEIRLPSGS DHVMLKSLDW NAEYEVYVVA ENQQGKSKAA HFVFRTAA 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 496 Q HA 0.000 nan 4.340 nan 0.000 0.214 496 Q C 0.000 176.000 176.000 0.001 0.000 1.003 496 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 496 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 497 A N 0.940 123.759 122.820 -0.000 0.000 2.272 497 A HA 0.565 4.888 4.320 0.004 0.000 0.275 497 A C -0.539 177.045 177.584 0.001 0.000 1.096 497 A CA 0.288 52.325 52.037 0.000 0.000 0.822 497 A CB 0.716 19.715 19.000 -0.001 0.000 1.088 497 A HN 0.116 nan 8.150 nan 0.000 0.495 498 D N -1.893 118.509 120.400 0.002 0.000 2.570 498 D HA 0.521 5.163 4.640 0.004 0.000 0.244 498 D C 0.107 176.409 176.300 0.003 0.000 1.178 498 D CA 0.355 54.357 54.000 0.003 0.000 0.881 498 D CB 1.473 42.276 40.800 0.005 0.000 1.453 498 D HN 0.746 nan 8.370 nan 0.000 0.447 499 T N -0.453 114.104 114.554 0.004 0.000 2.855 499 T HA 0.399 4.752 4.350 0.004 0.000 0.314 499 T C -2.251 172.454 174.700 0.008 0.000 1.077 499 T CA -0.924 61.179 62.100 0.005 0.000 1.095 499 T CB 0.652 69.525 68.868 0.008 0.000 0.987 499 T HN 0.131 nan 8.240 nan 0.000 0.546 500 P HA 0.218 nan 4.420 nan 0.000 0.273 500 P C 0.078 177.394 177.300 0.026 0.000 1.250 500 P CA -0.599 62.511 63.100 0.017 0.000 0.793 500 P CB 0.396 32.102 31.700 0.010 0.000 1.011 501 S N -0.445 115.278 115.700 0.038 0.000 2.652 501 S HA 0.391 4.863 4.470 0.004 0.000 0.267 501 S C 0.048 174.680 174.600 0.053 0.000 1.201 501 S CA -0.484 57.740 58.200 0.039 0.000 0.996 501 S CB -0.187 63.038 63.200 0.042 0.000 1.054 501 S HN 0.498 nan 8.310 nan 0.000 0.561 502 S N 0.673 116.404 115.700 0.051 0.000 2.545 502 S HA 0.545 5.017 4.470 0.004 0.000 0.275 502 S C -2.772 171.884 174.600 0.094 0.000 1.299 502 S CA -1.082 57.154 58.200 0.059 0.000 1.048 502 S CB 0.160 63.381 63.200 0.035 0.000 0.938 502 S HN 0.566 nan 8.310 nan 0.000 0.496 503 P HA 0.364 nan 4.420 nan 0.000 0.274 503 P C -0.730 176.644 177.300 0.123 0.000 1.256 503 P CA -0.556 62.654 63.100 0.183 0.000 0.795 503 P CB 0.629 32.439 31.700 0.183 0.000 1.038 504 S N 0.373 116.167 115.700 0.155 0.000 2.594 504 S HA 0.507 4.979 4.470 0.004 0.000 0.296 504 S C -0.602 174.077 174.600 0.132 0.000 1.124 504 S CA -0.713 57.551 58.200 0.108 0.000 1.011 504 S CB -0.053 63.196 63.200 0.081 0.000 1.016 504 S HN 0.198 nan 8.310 nan 0.000 0.485 505 I N 5.048 125.674 120.570 0.094 0.000 2.379 505 I HA 0.154 4.326 4.170 0.004 0.000 0.290 505 I C 0.725 176.880 176.117 0.062 0.000 1.063 505 I CA -0.392 60.963 61.300 0.091 0.000 1.351 505 I CB 0.809 38.842 38.000 0.055 0.000 1.410 505 I HN 0.710 nan 8.210 nan 0.000 0.505 506 D N 5.119 125.549 120.400 0.049 0.000 2.084 506 D HA -0.097 4.545 4.640 0.004 0.000 0.199 506 D C 0.604 176.912 176.300 0.014 0.000 0.981 506 D CA 1.385 55.396 54.000 0.018 0.000 0.841 506 D CB 0.188 40.982 40.800 -0.011 0.000 0.997 506 D HN 0.713 nan 8.370 nan 0.000 0.454 507 Q N -1.123 118.676 119.800 -0.001 0.000 2.630 507 Q HA 0.550 4.893 4.340 0.004 0.000 0.295 507 Q C -1.813 174.156 176.000 -0.050 0.000 0.944 507 Q CA -0.876 54.921 55.803 -0.010 0.000 0.766 507 Q CB 2.113 30.845 28.738 -0.010 0.000 1.471 507 Q HN -0.150 nan 8.270 nan 0.000 0.416 508 V N 1.235 121.106 119.914 -0.072 0.000 2.444 508 V HA 0.465 4.587 4.120 0.004 0.000 0.294 508 V C -1.084 174.918 176.094 -0.153 0.000 1.022 508 V CA -0.526 61.659 62.300 -0.191 0.000 0.850 508 V CB 1.394 33.010 31.823 -0.344 0.000 0.992 508 V HN 0.839 nan 8.190 nan 0.000 0.426 509 E N 8.013 128.118 120.200 -0.159 0.000 2.063 509 E HA 0.465 4.817 4.350 0.004 0.000 0.265 509 E C -2.610 173.934 176.600 -0.094 0.000 0.919 509 E CA -1.996 54.355 56.400 -0.081 0.000 0.756 509 E CB 1.555 31.226 29.700 -0.048 0.000 1.120 509 E HN 0.442 nan 8.360 nan 0.000 0.414 510 P HA 0.215 nan 4.420 nan 0.000 0.285 510 P C -1.161 176.221 177.300 0.136 0.000 1.269 510 P CA -0.423 62.688 63.100 0.018 0.000 0.844 510 P CB 1.331 33.123 31.700 0.153 0.000 1.094 511 Y N 0.186 120.486 120.300 -0.000 0.000 3.175 511 Y HA 0.285 4.837 4.550 0.004 0.000 0.313 511 Y C 2.137 178.061 175.900 0.040 0.000 1.525 511 Y CA -0.045 58.062 58.100 0.012 0.000 0.992 511 Y CB 0.461 38.916 38.460 -0.009 0.000 1.347 511 Y HN 0.244 nan 8.280 nan 0.000 0.691 512 S N -0.547 115.073 115.700 -0.133 0.000 2.362 512 S HA -0.070 4.402 4.470 0.004 0.000 0.221 512 S C 1.094 175.732 174.600 0.063 0.000 1.032 512 S CA 1.402 59.559 58.200 -0.071 0.000 0.973 512 S CB -0.339 62.796 63.200 -0.108 0.000 0.849 512 S HN 0.559 nan 8.310 nan 0.000 0.465 513 S N 0.499 116.268 115.700 0.114 0.000 2.819 513 S HA 0.316 4.789 4.470 0.004 0.000 0.249 513 S C 0.196 174.815 174.600 0.032 0.000 1.030 513 S CA -0.165 58.081 58.200 0.076 0.000 1.052 513 S CB 0.258 63.501 63.200 0.073 0.000 1.017 513 S HN 0.494 nan 8.310 nan 0.000 0.576 514 T N -1.818 112.764 114.554 0.047 0.000 2.787 514 T HA 0.863 5.215 4.350 0.004 0.000 0.297 514 T C -1.218 173.445 174.700 -0.061 0.000 1.221 514 T CA -0.503 61.571 62.100 -0.043 0.000 1.006 514 T CB 1.456 70.308 68.868 -0.027 0.000 1.328 514 T HN 0.995 nan 8.240 nan 0.000 0.509 515 A N 0.805 123.510 122.820 -0.192 0.000 2.540 515 A HA 0.678 5.000 4.320 0.004 0.000 0.297 515 A C -1.148 176.252 177.584 -0.307 0.000 1.056 515 A CA -0.873 50.989 52.037 -0.292 0.000 0.700 515 A CB 1.590 20.229 19.000 -0.602 0.000 1.280 515 A HN 0.803 nan 8.150 nan 0.000 0.398 516 Q N 1.054 120.706 119.800 -0.247 0.000 2.296 516 Q HA 0.504 4.846 4.340 0.004 0.000 0.257 516 Q C -0.836 175.024 176.000 -0.234 0.000 0.942 516 Q CA -0.498 55.182 55.803 -0.205 0.000 0.939 516 Q CB 2.101 30.758 28.738 -0.134 0.000 1.198 516 Q HN 0.483 nan 8.270 nan 0.000 0.429 517 V N 4.018 123.800 119.914 -0.221 0.000 2.333 517 V HA 0.147 4.270 4.120 0.004 0.000 0.274 517 V C -0.185 175.899 176.094 -0.017 0.000 1.028 517 V CA -0.582 61.616 62.300 -0.169 0.000 0.851 517 V CB 1.188 32.877 31.823 -0.224 0.000 1.000 517 V HN 0.729 nan 8.190 nan 0.000 0.456 518 Q N 5.223 125.011 119.800 -0.019 0.000 2.274 518 Q HA 0.652 4.994 4.340 0.004 0.000 0.256 518 Q C -0.834 175.205 176.000 0.066 0.000 0.927 518 Q CA -0.222 55.568 55.803 -0.021 0.000 0.939 518 Q CB 1.764 30.461 28.738 -0.068 0.000 1.201 518 Q HN 0.774 nan 8.270 nan 0.000 0.426 519 F N -1.133 118.725 119.950 -0.152 0.000 2.662 519 F HA 0.565 5.094 4.527 0.004 0.000 0.312 519 F C -1.158 174.570 175.800 -0.119 0.000 1.113 519 F CA -1.330 56.589 58.000 -0.135 0.000 0.951 519 F CB 1.488 40.381 39.000 -0.178 0.000 1.344 519 F HN 0.186 nan 8.300 nan 0.000 0.462 520 D N 1.239 121.621 120.400 -0.030 0.000 2.181 520 D HA 0.272 4.914 4.640 0.004 0.000 0.248 520 D C -0.665 175.696 176.300 0.102 0.000 1.020 520 D CA -0.271 53.679 54.000 -0.084 0.000 0.891 520 D CB 1.983 42.781 40.800 -0.005 0.000 1.187 520 D HN 0.575 nan 8.370 nan 0.000 0.443 521 E N 1.224 121.456 120.200 0.053 0.000 2.408 521 E HA 0.197 4.549 4.350 0.004 0.000 0.259 521 E C -2.209 174.522 176.600 0.219 0.000 1.110 521 E CA -0.978 55.573 56.400 0.252 0.000 0.929 521 E CB -0.071 29.752 29.700 0.205 0.000 0.971 521 E HN 0.073 nan 8.360 nan 0.000 0.438 522 P HA -0.056 nan 4.420 nan 0.000 0.266 522 P C -0.157 177.207 177.300 0.106 0.000 1.195 522 P CA 0.303 63.498 63.100 0.160 0.000 0.768 522 P CB 0.569 32.355 31.700 0.143 0.000 0.838 523 E N 1.706 121.952 120.200 0.077 0.000 2.051 523 E HA -0.097 4.256 4.350 0.004 0.000 0.192 523 E C 0.492 177.121 176.600 0.047 0.000 0.991 523 E CA 1.024 57.457 56.400 0.054 0.000 0.799 523 E CB -0.077 29.649 29.700 0.042 0.000 0.748 523 E HN 0.492 nan 8.360 nan 0.000 0.449 524 A N 0.960 123.808 122.820 0.046 0.000 2.271 524 A HA 0.244 4.566 4.320 0.004 0.000 0.317 524 A C 0.983 178.590 177.584 0.039 0.000 1.245 524 A CA -0.394 51.664 52.037 0.036 0.000 0.857 524 A CB 0.612 19.628 19.000 0.028 0.000 1.175 524 A HN 0.193 nan 8.150 nan 0.000 0.512 525 T N -0.276 114.299 114.554 0.035 0.000 2.951 525 T HA 0.292 4.644 4.350 0.004 0.000 0.268 525 T C 1.486 176.197 174.700 0.017 0.000 1.073 525 T CA 1.475 63.593 62.100 0.029 0.000 1.134 525 T CB -0.078 68.805 68.868 0.026 0.000 0.884 525 T HN 2.242 nan 8.240 nan 0.000 0.479 526 G N -0.027 108.783 108.800 0.016 0.000 2.238 526 G HA2 0.161 4.123 3.960 0.004 0.000 0.217 526 G HA3 0.161 4.123 3.960 0.004 0.000 0.217 526 G C 1.055 175.960 174.900 0.008 0.000 0.996 526 G CA 0.372 45.479 45.100 0.011 0.000 0.632 526 G HN 1.697 nan 8.290 nan 0.000 0.503 527 G N -2.047 106.758 108.800 0.008 0.000 2.617 527 G HA2 0.293 4.256 3.960 0.004 0.000 0.197 527 G HA3 0.293 4.256 3.960 0.004 0.000 0.197 527 G C 0.622 175.524 174.900 0.004 0.000 1.017 527 G CA 1.139 46.242 45.100 0.006 0.000 0.713 527 G HN 2.187 nan 8.290 nan 0.000 0.481 528 V N -1.469 118.445 119.914 0.001 0.000 2.823 528 V HA 0.856 4.979 4.120 0.004 0.000 0.312 528 V C -2.675 173.418 176.094 -0.002 0.000 1.072 528 V CA -2.810 59.489 62.300 -0.002 0.000 0.937 528 V CB 1.709 33.527 31.823 -0.007 0.000 1.013 528 V HN 0.067 nan 8.190 nan 0.000 0.430 529 P HA 0.190 nan 4.420 nan 0.000 0.261 529 P C -0.084 177.208 177.300 -0.014 0.000 1.173 529 P CA 0.337 63.437 63.100 0.001 0.000 0.760 529 P CB 0.134 31.837 31.700 0.005 0.000 0.783 530 I N 3.550 124.109 120.570 -0.019 0.000 2.618 530 I HA -0.065 4.108 4.170 0.004 0.000 0.284 530 I C 1.643 177.722 176.117 -0.064 0.000 1.146 530 I CA 0.298 61.554 61.300 -0.073 0.000 1.425 530 I CB 0.302 38.227 38.000 -0.125 0.000 1.383 530 I HN 0.368 nan 8.210 nan 0.000 0.562 531 L N 5.314 126.491 121.223 -0.077 0.000 2.286 531 L HA 0.211 4.553 4.340 0.004 0.000 0.203 531 L C 0.586 177.446 176.870 -0.016 0.000 1.068 531 L CA 0.674 55.489 54.840 -0.043 0.000 0.811 531 L CB -0.280 41.744 42.059 -0.058 0.000 0.989 531 L HN 0.542 nan 8.230 nan 0.000 0.467 532 K N -0.972 119.405 120.400 -0.038 0.000 2.522 532 K HA 0.476 4.798 4.320 0.004 0.000 0.275 532 K C -1.806 174.809 176.600 0.026 0.000 1.006 532 K CA -0.607 55.753 56.287 0.121 0.000 0.890 532 K CB 2.109 34.762 32.500 0.255 0.000 1.475 532 K HN -0.304 nan 8.250 nan 0.000 0.441 533 Y N 0.337 120.853 120.300 0.360 0.000 2.446 533 Y HA 0.406 4.958 4.550 0.004 0.000 0.345 533 Y C 0.056 176.039 175.900 0.138 0.000 0.984 533 Y CA -0.639 57.568 58.100 0.179 0.000 1.058 533 Y CB 2.308 40.766 38.460 -0.003 0.000 1.220 533 Y HN 0.319 nan 8.280 nan 0.000 0.455 534 K N 2.204 122.586 120.400 -0.030 0.000 2.358 534 K HA 0.836 5.158 4.320 0.004 0.000 0.260 534 K C -1.293 175.216 176.600 -0.151 0.000 0.956 534 K CA -0.546 55.472 56.287 -0.448 0.000 0.834 534 K CB 0.891 32.764 32.500 -1.045 0.000 1.102 534 K HN 0.783 nan 8.250 nan 0.000 0.431 535 A N 4.224 127.076 122.820 0.053 0.000 2.312 535 A HA 0.487 4.809 4.320 0.004 0.000 0.326 535 A C -1.080 176.706 177.584 0.337 0.000 1.172 535 A CA -0.585 51.565 52.037 0.188 0.000 0.821 535 A CB 0.797 19.949 19.000 0.252 0.000 1.166 535 A HN 0.838 nan 8.150 nan 0.000 0.493 536 E N 0.441 120.858 120.200 0.361 0.000 2.272 536 E HA 0.553 4.905 4.350 0.004 0.000 0.269 536 E C -1.522 175.540 176.600 0.769 0.000 0.877 536 E CA -0.311 56.305 56.400 0.359 0.000 0.755 536 E CB 1.916 31.640 29.700 0.041 0.000 1.192 536 E HN 0.729 nan 8.360 nan 0.000 0.422 537 W N 1.463 123.068 121.300 0.508 0.000 3.127 537 W HA 0.671 5.333 4.660 0.004 0.000 0.330 537 W C -1.317 175.314 176.519 0.187 0.000 1.187 537 W CA -1.107 56.496 57.345 0.429 0.000 1.198 537 W CB 1.231 30.873 29.460 0.303 0.000 1.408 537 W HN 0.329 nan 8.180 nan 0.000 0.529 538 R N 2.376 122.892 120.500 0.027 0.000 2.533 538 R HA 0.671 5.013 4.340 0.004 0.000 0.288 538 R C -0.685 175.537 176.300 -0.130 0.000 1.039 538 R CA -0.628 55.242 56.100 -0.383 0.000 0.909 538 R CB 1.827 31.298 30.300 -1.382 0.000 1.195 538 R HN 0.888 nan 8.270 nan 0.000 0.438 539 A N 3.117 125.865 122.820 -0.121 0.000 2.386 539 A HA 0.289 4.612 4.320 0.004 0.000 0.248 539 A C -0.008 177.334 177.584 -0.403 0.000 1.082 539 A CA -0.419 51.295 52.037 -0.539 0.000 0.789 539 A CB 0.675 19.344 19.000 -0.551 0.000 1.025 539 A HN 0.520 nan 8.150 nan 0.000 0.490 540 V N 2.146 121.811 119.914 -0.414 0.000 2.557 540 V HA 0.361 4.483 4.120 0.004 0.000 0.301 540 V C 1.669 177.629 176.094 -0.223 0.000 1.026 540 V CA 2.005 64.141 62.300 -0.273 0.000 1.137 540 V CB -0.174 31.510 31.823 -0.231 0.000 0.917 540 V HN 1.910 nan 8.190 nan 0.000 0.484 541 G N 4.107 112.797 108.800 -0.183 0.000 2.729 541 G HA2 -0.251 3.711 3.960 0.004 0.000 0.216 541 G HA3 -0.251 3.711 3.960 0.004 0.000 0.216 541 G C 0.333 175.139 174.900 -0.157 0.000 1.252 541 G CA 0.284 45.296 45.100 -0.146 0.000 0.751 541 G HN 0.828 nan 8.290 nan 0.000 0.527 542 E N 1.386 121.473 120.200 -0.188 0.000 2.438 542 E HA 0.388 4.740 4.350 0.004 0.000 0.261 542 E C 1.139 177.596 176.600 -0.238 0.000 1.103 542 E CA 0.980 57.266 56.400 -0.191 0.000 0.959 542 E CB 0.695 30.277 29.700 -0.196 0.000 0.958 542 E HN 0.562 nan 8.360 nan 0.000 0.447 543 E N 1.372 121.444 120.200 -0.213 0.000 2.434 543 E HA 0.162 4.514 4.350 0.004 0.000 0.207 543 E C -0.481 175.975 176.600 -0.240 0.000 0.929 543 E CA -0.032 56.248 56.400 -0.201 0.000 1.001 543 E CB 0.638 30.274 29.700 -0.107 0.000 1.016 543 E HN 0.281 nan 8.360 nan 0.000 0.502 544 V N 1.885 121.635 119.914 -0.272 0.000 2.465 544 V HA 0.139 4.261 4.120 0.004 0.000 0.279 544 V C -0.704 175.116 176.094 -0.457 0.000 1.045 544 V CA -0.344 61.795 62.300 -0.269 0.000 0.938 544 V CB 0.544 32.222 31.823 -0.241 0.000 0.986 544 V HN 0.196 nan 8.190 nan 0.000 0.467 545 W N 4.304 125.411 121.300 -0.322 0.000 2.335 545 W HA 0.408 5.070 4.660 0.004 0.000 0.306 545 W C 0.681 176.884 176.519 -0.528 0.000 1.216 545 W CA -0.240 56.885 57.345 -0.367 0.000 1.237 545 W CB 0.230 29.558 29.460 -0.220 0.000 1.243 545 W HN 0.559 nan 8.180 nan 0.000 0.493 546 H N 1.493 120.310 119.070 -0.422 0.000 2.508 546 H HA 0.516 5.075 4.556 0.004 0.000 0.358 546 H C 0.290 175.031 175.328 -0.978 0.000 1.212 546 H CA -0.037 55.549 56.048 -0.771 0.000 1.356 546 H CB 1.653 30.691 29.762 -1.206 0.000 1.525 546 H HN 0.389 nan 8.280 nan 0.000 0.578 547 S N 0.721 116.039 115.700 -0.637 0.000 2.570 547 S HA 0.606 5.078 4.470 0.004 0.000 0.270 547 S C -0.936 173.626 174.600 -0.063 0.000 1.149 547 S CA -1.100 56.877 58.200 -0.371 0.000 0.837 547 S CB 3.157 66.219 63.200 -0.230 0.000 1.124 547 S HN 0.655 nan 8.310 nan 0.000 0.465 548 K N 0.442 120.919 120.400 0.127 0.000 2.542 548 K HA 0.456 4.778 4.320 0.004 0.000 0.259 548 K C -2.088 174.450 176.600 -0.103 0.000 0.932 548 K CA -0.557 55.774 56.287 0.074 0.000 0.820 548 K CB 1.391 34.014 32.500 0.206 0.000 1.345 548 K HN 0.735 nan 8.250 nan 0.000 0.432 549 W N 2.873 124.134 121.300 -0.064 0.000 2.376 549 W HA 0.410 5.072 4.660 0.004 0.000 0.322 549 W C -0.627 175.777 176.519 -0.192 0.000 1.160 549 W CA -0.097 57.245 57.345 -0.004 0.000 1.218 549 W CB 0.828 30.284 29.460 -0.007 0.000 1.205 549 W HN 0.382 nan 8.180 nan 0.000 0.559 550 Y N 1.287 121.818 120.300 0.385 0.000 2.457 550 Y HA 0.133 4.686 4.550 0.004 0.000 0.343 550 Y C -0.132 175.947 175.900 0.299 0.000 0.994 550 Y CA -1.374 56.891 58.100 0.275 0.000 1.031 550 Y CB 1.524 40.108 38.460 0.207 0.000 1.246 550 Y HN 0.291 nan 8.280 nan 0.000 0.449 551 D N 1.683 122.293 120.400 0.351 0.000 2.458 551 D HA 0.257 4.899 4.640 0.004 0.000 0.243 551 D C 0.814 177.316 176.300 0.337 0.000 1.146 551 D CA 0.671 54.828 54.000 0.262 0.000 0.877 551 D CB 1.426 42.327 40.800 0.169 0.000 1.176 551 D HN 0.684 nan 8.370 nan 0.000 0.461 552 A N 4.954 127.956 122.820 0.304 0.000 1.835 552 A HA -0.194 4.128 4.320 0.004 0.000 0.215 552 A C 1.977 179.745 177.584 0.307 0.000 1.199 552 A CA 1.738 54.014 52.037 0.398 0.000 0.615 552 A CB -0.649 18.460 19.000 0.182 0.000 0.838 552 A HN 0.750 nan 8.150 nan 0.000 0.444 553 K N -0.270 120.240 120.400 0.183 0.000 2.059 553 K HA -0.278 4.044 4.320 0.004 0.000 0.212 553 K C 2.101 178.771 176.600 0.116 0.000 1.050 553 K CA 2.087 58.450 56.287 0.126 0.000 0.927 553 K CB -0.236 32.313 32.500 0.082 0.000 0.714 553 K HN 0.645 nan 8.250 nan 0.000 0.447 554 E N -0.315 119.962 120.200 0.128 0.000 2.038 554 E HA -0.229 4.123 4.350 0.004 0.000 0.195 554 E C 1.843 178.508 176.600 0.109 0.000 1.000 554 E CA 1.316 57.781 56.400 0.108 0.000 0.803 554 E CB -0.212 29.563 29.700 0.125 0.000 0.750 554 E HN 0.461 nan 8.360 nan 0.000 0.448 555 A N 0.423 123.346 122.820 0.172 0.000 1.933 555 A HA -0.196 4.126 4.320 0.004 0.000 0.218 555 A C 2.316 179.916 177.584 0.027 0.000 1.175 555 A CA 1.925 54.046 52.037 0.140 0.000 0.628 555 A CB -0.836 18.317 19.000 0.254 0.000 0.814 555 A HN 0.357 nan 8.150 nan 0.000 0.444 556 S N -0.651 115.090 115.700 0.069 0.000 2.368 556 S HA -0.164 4.308 4.470 0.004 0.000 0.225 556 S C 2.057 176.626 174.600 -0.052 0.000 1.030 556 S CA 1.783 59.973 58.200 -0.017 0.000 0.999 556 S CB -0.451 62.788 63.200 0.066 0.000 0.844 556 S HN 0.553 nan 8.310 nan 0.000 0.459 557 M N 0.380 119.974 119.600 -0.010 0.000 2.374 557 M HA -0.008 4.475 4.480 0.004 0.000 0.264 557 M C 1.749 178.024 176.300 -0.041 0.000 1.067 557 M CA 1.236 56.525 55.300 -0.020 0.000 1.103 557 M CB -0.245 32.356 32.600 0.003 0.000 1.402 557 M HN 0.394 nan 8.290 nan 0.000 0.444 558 E N -0.606 119.564 120.200 -0.050 0.000 2.431 558 E HA 0.153 4.505 4.350 0.004 0.000 0.200 558 E C 1.333 177.865 176.600 -0.114 0.000 0.995 558 E CA 0.403 56.765 56.400 -0.063 0.000 0.915 558 E CB 0.532 30.209 29.700 -0.038 0.000 0.930 558 E HN 0.597 nan 8.360 nan 0.000 0.496 559 G N 2.246 110.936 108.800 -0.183 0.000 2.184 559 G HA2 -0.298 3.664 3.960 0.004 0.000 0.264 559 G HA3 -0.298 3.664 3.960 0.004 0.000 0.264 559 G C 0.348 175.043 174.900 -0.342 0.000 0.975 559 G CA 0.953 45.864 45.100 -0.315 0.000 0.642 559 G HN 0.404 nan 8.290 nan 0.000 0.536 560 I N -2.797 117.674 120.570 -0.165 0.000 3.095 560 I HA 0.859 5.031 4.170 0.004 0.000 0.310 560 I C -0.217 175.899 176.117 -0.002 0.000 1.196 560 I CA -1.502 59.770 61.300 -0.047 0.000 0.985 560 I CB 2.408 40.358 38.000 -0.083 0.000 1.250 560 I HN 0.470 nan 8.210 nan 0.000 0.446 561 V N -0.260 119.595 119.914 -0.100 0.000 2.680 561 V HA 0.668 4.790 4.120 0.004 0.000 0.309 561 V C -0.317 175.553 176.094 -0.373 0.000 1.052 561 V CA -0.277 61.776 62.300 -0.412 0.000 0.908 561 V CB 1.357 32.613 31.823 -0.944 0.000 1.001 561 V HN 0.842 nan 8.190 nan 0.000 0.431 562 T N 5.979 120.394 114.554 -0.232 0.000 2.770 562 T HA 0.598 4.951 4.350 0.004 0.000 0.297 562 T C -0.012 174.635 174.700 -0.088 0.000 0.997 562 T CA -0.014 62.003 62.100 -0.138 0.000 0.949 562 T CB 0.445 69.285 68.868 -0.047 0.000 0.941 562 T HN 0.614 nan 8.240 nan 0.000 0.457 563 I N 4.162 124.557 120.570 -0.291 0.000 2.474 563 I HA 0.387 4.560 4.170 0.004 0.000 0.287 563 I C 0.611 176.500 176.117 -0.380 0.000 1.048 563 I CA -0.449 60.556 61.300 -0.492 0.000 1.383 563 I CB 0.809 38.252 38.000 -0.927 0.000 1.412 563 I HN 0.356 nan 8.210 nan 0.000 0.531 564 V N 1.711 121.446 119.914 -0.299 0.000 3.181 564 V HA 0.898 5.020 4.120 0.004 0.000 0.314 564 V C 0.674 176.725 176.094 -0.071 0.000 1.173 564 V CA -0.260 61.959 62.300 -0.136 0.000 1.052 564 V CB 1.104 32.908 31.823 -0.032 0.000 1.123 564 V HN 1.014 nan 8.190 nan 0.000 0.454 565 G N 0.390 109.184 108.800 -0.011 0.000 2.176 565 G HA2 -0.169 3.793 3.960 0.004 0.000 0.252 565 G HA3 -0.169 3.793 3.960 0.004 0.000 0.252 565 G C -0.289 174.639 174.900 0.047 0.000 1.024 565 G CA 0.563 45.684 45.100 0.035 0.000 0.755 565 G HN 0.942 nan 8.290 nan 0.000 0.507 566 L N -0.835 120.383 121.223 -0.008 0.000 2.399 566 L HA 0.531 4.874 4.340 0.004 0.000 0.265 566 L C 0.889 177.839 176.870 0.132 0.000 1.089 566 L CA -0.841 54.005 54.840 0.010 0.000 0.802 566 L CB 0.894 42.824 42.059 -0.216 0.000 1.180 566 L HN 0.021 nan 8.230 nan 0.000 0.454 567 K N 1.644 122.205 120.400 0.269 0.000 2.143 567 K HA 0.382 4.704 4.320 0.004 0.000 0.272 567 K C -2.408 174.294 176.600 0.170 0.000 1.001 567 K CA -1.687 54.712 56.287 0.187 0.000 0.915 567 K CB 0.897 33.497 32.500 0.166 0.000 1.047 567 K HN 0.221 nan 8.250 nan 0.000 0.458 568 P HA -0.029 nan 4.420 nan 0.000 0.272 568 P C -0.923 176.405 177.300 0.047 0.000 1.230 568 P CA 0.015 63.151 63.100 0.060 0.000 0.788 568 P CB 0.335 32.047 31.700 0.020 0.000 0.949 569 E N -1.622 118.596 120.200 0.029 0.000 2.269 569 E HA -0.183 4.170 4.350 0.004 0.000 0.223 569 E C -0.750 175.843 176.600 -0.012 0.000 1.244 569 E CA 0.735 57.138 56.400 0.005 0.000 0.713 569 E CB -1.832 27.860 29.700 -0.012 0.000 1.178 569 E HN 0.396 nan 8.360 nan 0.000 0.370 570 T N 0.247 114.806 114.554 0.008 0.000 2.886 570 T HA 0.307 4.659 4.350 0.004 0.000 0.292 570 T C -0.065 174.496 174.700 -0.231 0.000 1.012 570 T CA -0.673 61.352 62.100 -0.124 0.000 0.982 570 T CB 1.904 70.688 68.868 -0.140 0.000 1.018 570 T HN -0.069 nan 8.240 nan 0.000 0.451 571 T N 3.437 117.779 114.554 -0.352 0.000 2.832 571 T HA 0.505 4.857 4.350 0.004 0.000 0.296 571 T C -0.902 173.411 174.700 -0.644 0.000 0.968 571 T CA -0.029 61.847 62.100 -0.373 0.000 1.107 571 T CB 0.079 68.805 68.868 -0.238 0.000 0.916 571 T HN 0.400 nan 8.240 nan 0.000 0.517 572 Y N 0.332 120.266 120.300 -0.610 0.000 2.602 572 Y HA 0.640 5.192 4.550 0.004 0.000 0.342 572 Y C 0.037 175.721 175.900 -0.360 0.000 1.029 572 Y CA -1.322 56.447 58.100 -0.552 0.000 1.080 572 Y CB 1.787 39.772 38.460 -0.793 0.000 1.284 572 Y HN 0.708 nan 8.280 nan 0.000 0.485 573 A N 1.252 124.139 122.820 0.112 0.000 2.343 573 A HA 0.760 5.083 4.320 0.004 0.000 0.316 573 A C -1.726 176.148 177.584 0.483 0.000 1.104 573 A CA -0.719 51.462 52.037 0.240 0.000 0.768 573 A CB 1.399 20.492 19.000 0.156 0.000 1.213 573 A HN 0.579 nan 8.150 nan 0.000 0.456 574 V N 3.619 123.845 119.914 0.520 0.000 2.876 574 V HA 0.946 5.069 4.120 0.004 0.000 0.312 574 V C -0.802 175.494 176.094 0.336 0.000 1.085 574 V CA -0.693 61.922 62.300 0.525 0.000 0.945 574 V CB 2.052 34.144 31.823 0.449 0.000 1.017 574 V HN 1.234 nan 8.190 nan 0.000 0.428 575 R N 5.046 125.699 120.500 0.254 0.000 2.739 575 R HA 0.799 5.141 4.340 0.004 0.000 0.271 575 R C -2.223 174.076 176.300 -0.001 0.000 1.010 575 R CA -0.980 55.167 56.100 0.079 0.000 0.897 575 R CB 1.939 32.234 30.300 -0.008 0.000 1.236 575 R HN 0.602 nan 8.270 nan 0.000 0.466 576 L N 0.530 121.715 121.223 -0.064 0.000 2.371 576 L HA 0.926 5.268 4.340 0.004 0.000 0.262 576 L C -0.737 176.094 176.870 -0.064 0.000 1.006 576 L CA -1.093 53.680 54.840 -0.111 0.000 0.818 576 L CB 2.341 44.240 42.059 -0.265 0.000 1.354 576 L HN 0.977 nan 8.230 nan 0.000 0.415 577 A N 0.998 123.796 122.820 -0.037 0.000 2.539 577 A HA 0.946 5.269 4.320 0.004 0.000 0.296 577 A C -1.343 176.269 177.584 0.046 0.000 1.073 577 A CA -0.433 51.600 52.037 -0.007 0.000 0.700 577 A CB 1.900 20.864 19.000 -0.061 0.000 1.296 577 A HN 0.766 nan 8.150 nan 0.000 0.405 578 A N 0.428 123.261 122.820 0.022 0.000 2.337 578 A HA 0.759 5.082 4.320 0.004 0.000 0.329 578 A C -1.034 176.538 177.584 -0.020 0.000 1.146 578 A CA -0.443 51.533 52.037 -0.102 0.000 0.800 578 A CB 1.042 19.952 19.000 -0.150 0.000 1.220 578 A HN 1.806 nan 8.150 nan 0.000 0.472 579 L N 2.910 124.126 121.223 -0.013 0.000 2.341 579 L HA 0.689 5.032 4.340 0.004 0.000 0.278 579 L C -0.498 176.349 176.870 -0.039 0.000 1.005 579 L CA -0.227 54.638 54.840 0.043 0.000 0.818 579 L CB 1.554 43.700 42.059 0.146 0.000 1.259 579 L HN 0.948 nan 8.230 nan 0.000 0.418 580 N N 2.476 121.158 118.700 -0.030 0.000 3.229 580 N HA 0.424 5.167 4.740 0.004 0.000 0.315 580 N C 0.754 176.244 175.510 -0.033 0.000 1.520 580 N CA -0.275 52.752 53.050 -0.038 0.000 0.769 580 N CB 0.295 38.764 38.487 -0.030 0.000 1.766 580 N HN 0.486 nan 8.380 nan 0.000 0.618 581 G N -0.242 108.540 108.800 -0.029 0.000 2.517 581 G HA2 -0.270 3.692 3.960 0.004 0.000 0.222 581 G HA3 -0.270 3.692 3.960 0.004 0.000 0.222 581 G C 0.911 175.797 174.900 -0.022 0.000 1.109 581 G CA 0.882 45.965 45.100 -0.028 0.000 0.746 581 G HN 0.506 nan 8.290 nan 0.000 0.576 582 K N 0.220 120.611 120.400 -0.015 0.000 2.356 582 K HA 0.297 4.619 4.320 0.004 0.000 0.195 582 K C 1.227 177.823 176.600 -0.006 0.000 1.037 582 K CA 0.753 57.034 56.287 -0.010 0.000 1.014 582 K CB 0.468 32.965 32.500 -0.005 0.000 0.815 582 K HN 0.494 nan 8.250 nan 0.000 0.507 583 G N 0.711 109.508 108.800 -0.005 0.000 2.315 583 G HA2 -0.053 3.909 3.960 0.004 0.000 0.296 583 G HA3 -0.053 3.909 3.960 0.004 0.000 0.296 583 G C -1.947 172.971 174.900 0.030 0.000 1.289 583 G CA -0.931 44.175 45.100 0.009 0.000 0.996 583 G HN 0.035 nan 8.290 nan 0.000 0.487 584 L N 1.750 123.008 121.223 0.058 0.000 2.331 584 L HA 0.660 5.002 4.340 0.004 0.000 0.278 584 L C 1.358 178.249 176.870 0.036 0.000 1.106 584 L CA 1.162 56.050 54.840 0.078 0.000 0.824 584 L CB 0.769 42.899 42.059 0.119 0.000 1.142 584 L HN 1.255 nan 8.230 nan 0.000 0.443 585 G N 3.413 112.229 108.800 0.027 0.000 2.504 585 G HA2 0.218 4.180 3.960 0.004 0.000 0.257 585 G HA3 0.218 4.180 3.960 0.004 0.000 0.257 585 G C -0.468 174.435 174.900 0.006 0.000 1.451 585 G CA -0.609 44.500 45.100 0.015 0.000 1.059 585 G HN 0.580 nan 8.290 nan 0.000 0.550 586 E N -0.260 119.943 120.200 0.006 0.000 2.392 586 E HA 0.131 4.483 4.350 0.004 0.000 0.264 586 E C 0.305 176.898 176.600 -0.012 0.000 1.024 586 E CA 0.108 56.505 56.400 -0.004 0.000 0.903 586 E CB 1.232 30.934 29.700 0.004 0.000 0.963 586 E HN 0.244 nan 8.360 nan 0.000 0.432 587 I N 1.473 122.020 120.570 -0.038 0.000 2.581 587 I HA 0.003 4.175 4.170 0.004 0.000 0.288 587 I C 1.254 177.350 176.117 -0.034 0.000 1.047 587 I CA -0.421 60.843 61.300 -0.059 0.000 1.374 587 I CB 0.778 38.708 38.000 -0.117 0.000 1.423 587 I HN 0.418 nan 8.210 nan 0.000 0.549 588 S N 4.486 120.171 115.700 -0.026 0.000 2.617 588 S HA 0.551 5.024 4.470 0.004 0.000 0.259 588 S C 0.154 174.755 174.600 0.000 0.000 1.301 588 S CA -0.839 57.361 58.200 0.000 0.000 0.984 588 S CB 1.124 64.328 63.200 0.007 0.000 0.954 588 S HN 0.740 nan 8.310 nan 0.000 0.572 589 A N 0.515 123.350 122.820 0.024 0.000 2.366 589 A HA 0.633 4.955 4.320 0.004 0.000 0.249 589 A C 0.647 178.269 177.584 0.063 0.000 1.084 589 A CA -0.220 51.839 52.037 0.038 0.000 0.794 589 A CB -0.611 18.416 19.000 0.045 0.000 1.034 589 A HN 1.535 nan 8.150 nan 0.000 0.491 590 A N 1.150 124.028 122.820 0.096 0.000 2.388 590 A HA 0.569 4.891 4.320 0.004 0.000 0.257 590 A C 0.413 178.095 177.584 0.164 0.000 1.095 590 A CA -0.078 52.059 52.037 0.168 0.000 0.791 590 A CB 0.094 19.246 19.000 0.253 0.000 1.029 590 A HN 0.843 nan 8.150 nan 0.000 0.489 591 S N 0.846 116.667 115.700 0.202 0.000 2.473 591 S HA 0.453 4.926 4.470 0.004 0.000 0.307 591 S C -0.468 174.295 174.600 0.273 0.000 1.094 591 S CA -0.414 57.904 58.200 0.197 0.000 1.070 591 S CB 1.379 64.681 63.200 0.169 0.000 1.019 591 S HN 0.765 nan 8.310 nan 0.000 0.480 592 E N 1.985 122.314 120.200 0.214 0.000 2.266 592 E HA 0.702 5.054 4.350 0.004 0.000 0.277 592 E C -0.924 175.845 176.600 0.281 0.000 1.018 592 E CA -0.425 56.085 56.400 0.183 0.000 0.840 592 E CB 0.582 30.333 29.700 0.085 0.000 1.082 592 E HN 0.471 nan 8.360 nan 0.000 0.395 593 F N 0.425 120.436 119.950 0.101 0.000 2.713 593 F HA 0.574 5.103 4.527 0.004 0.000 0.311 593 F C -1.499 174.371 175.800 0.116 0.000 1.141 593 F CA -1.165 56.888 58.000 0.088 0.000 0.939 593 F CB 1.221 40.266 39.000 0.075 0.000 1.325 593 F HN 0.252 nan 8.300 nan 0.000 0.453 594 K N 1.933 122.437 120.400 0.173 0.000 2.426 594 K HA 0.490 4.812 4.320 0.004 0.000 0.254 594 K C -0.707 176.024 176.600 0.219 0.000 0.936 594 K CA -0.540 55.783 56.287 0.061 0.000 0.801 594 K CB 1.899 34.412 32.500 0.022 0.000 1.139 594 K HN 0.982 nan 8.250 nan 0.000 0.424 595 T N 0.749 115.438 114.554 0.224 0.000 2.900 595 T HA 0.084 4.436 4.350 0.004 0.000 0.307 595 T C 0.406 175.159 174.700 0.088 0.000 1.065 595 T CA -0.444 61.788 62.100 0.221 0.000 1.105 595 T CB 0.795 69.799 68.868 0.226 0.000 0.979 595 T HN 0.578 nan 8.240 nan 0.000 0.544 596 Q N 2.211 122.021 119.800 0.017 0.000 2.443 596 Q HA 0.288 4.630 4.340 0.004 0.000 0.232 596 Q C -1.901 174.051 176.000 -0.079 0.000 1.026 596 Q CA -1.762 54.000 55.803 -0.069 0.000 0.924 596 Q CB 0.348 28.965 28.738 -0.201 0.000 1.256 596 Q HN 0.583 nan 8.270 nan 0.000 0.519 597 P HA 0.034 nan 4.420 nan 0.000 0.279 597 P C -0.533 176.710 177.300 -0.095 0.000 1.282 597 P CA -0.299 62.763 63.100 -0.063 0.000 0.788 597 P CB 0.471 32.142 31.700 -0.049 0.000 1.139 598 V N 1.252 121.131 119.914 -0.059 0.000 2.599 598 V HA 0.065 4.187 4.120 0.004 0.000 0.300 598 V C 1.265 177.322 176.094 -0.063 0.000 1.034 598 V CA 0.829 63.098 62.300 -0.052 0.000 1.115 598 V CB -0.819 30.991 31.823 -0.022 0.000 0.934 598 V HN 0.741 nan 8.190 nan 0.000 0.485 599 R N 3.498 123.959 120.500 -0.065 0.000 3.317 599 R HA 0.533 4.875 4.340 0.004 0.000 0.259 599 R C -0.635 175.684 176.300 0.031 0.000 1.143 599 R CA -0.970 55.107 56.100 -0.039 0.000 0.969 599 R CB 0.838 31.080 30.300 -0.097 0.000 1.465 599 R HN 0.503 nan 8.270 nan 0.000 0.430 600 E N 1.394 121.637 120.200 0.072 0.000 2.409 600 E HA 0.266 4.618 4.350 0.004 0.000 0.257 600 E C -2.308 174.412 176.600 0.200 0.000 1.150 600 E CA -1.632 54.832 56.400 0.107 0.000 0.942 600 E CB 0.313 30.071 29.700 0.097 0.000 0.979 600 E HN 0.268 nan 8.360 nan 0.000 0.447 601 P HA 0.049 nan 4.420 nan 0.000 0.274 601 P C -0.482 176.856 177.300 0.064 0.000 1.246 601 P CA -0.292 62.887 63.100 0.131 0.000 0.795 601 P CB 0.710 32.438 31.700 0.047 0.000 1.006 602 S N 0.286 115.923 115.700 -0.105 0.000 2.652 602 S HA 0.612 5.085 4.470 0.004 0.000 0.270 602 S C 0.056 174.595 174.600 -0.100 0.000 1.243 602 S CA -0.753 57.269 58.200 -0.297 0.000 0.999 602 S CB 0.304 63.154 63.200 -0.584 0.000 0.973 602 S HN 0.557 nan 8.310 nan 0.000 0.544 603 A N 2.891 125.663 122.820 -0.079 0.000 2.546 603 A HA 0.425 4.747 4.320 0.004 0.000 0.243 603 A C -1.701 175.886 177.584 0.006 0.000 1.063 603 A CA -0.991 51.043 52.037 -0.004 0.000 0.757 603 A CB -0.883 18.113 19.000 -0.007 0.000 0.991 603 A HN 0.775 nan 8.150 nan 0.000 0.503 604 P HA 0.160 nan 4.420 nan 0.000 0.272 604 P C -0.624 176.682 177.300 0.010 0.000 1.240 604 P CA -0.273 62.873 63.100 0.077 0.000 0.791 604 P CB 0.642 32.445 31.700 0.172 0.000 0.978 605 K N 1.464 121.854 120.400 -0.016 0.000 2.183 605 K HA 0.433 4.755 4.320 0.004 0.000 0.274 605 K C -0.664 175.885 176.600 -0.085 0.000 1.009 605 K CA -0.559 55.695 56.287 -0.055 0.000 0.888 605 K CB 0.275 32.742 32.500 -0.054 0.000 1.078 605 K HN 0.408 nan 8.250 nan 0.000 0.459 606 L N 3.673 124.822 121.223 -0.123 0.000 2.313 606 L HA 0.399 4.741 4.340 0.004 0.000 0.283 606 L C -0.323 176.350 176.870 -0.329 0.000 1.013 606 L CA -0.494 54.229 54.840 -0.196 0.000 0.816 606 L CB 1.649 43.623 42.059 -0.143 0.000 1.236 606 L HN 0.676 nan 8.230 nan 0.000 0.419 607 E N 2.536 122.561 120.200 -0.292 0.000 2.267 607 E HA 0.400 4.753 4.350 0.004 0.000 0.248 607 E C -0.411 176.009 176.600 -0.300 0.000 0.899 607 E CA -0.498 55.729 56.400 -0.289 0.000 0.764 607 E CB 1.564 31.156 29.700 -0.180 0.000 1.227 607 E HN 0.749 nan 8.360 nan 0.000 0.421 608 G N 2.828 111.378 108.800 -0.416 0.000 2.420 608 G HA2 0.172 4.134 3.960 0.004 0.000 0.284 608 G HA3 0.172 4.134 3.960 0.004 0.000 0.284 608 G C -0.686 174.089 174.900 -0.208 0.000 1.177 608 G CA -0.356 44.558 45.100 -0.311 0.000 0.841 608 G HN 0.503 nan 8.290 nan 0.000 0.527 609 Q N 2.154 121.851 119.800 -0.172 0.000 2.363 609 Q HA 0.314 4.656 4.340 0.004 0.000 0.265 609 Q C -0.037 175.883 176.000 -0.134 0.000 1.032 609 Q CA -0.968 54.756 55.803 -0.132 0.000 0.746 609 Q CB 0.787 29.457 28.738 -0.114 0.000 1.237 609 Q HN 0.355 nan 8.270 nan 0.000 0.475 610 M N 2.070 121.605 119.600 -0.109 0.000 2.251 610 M HA 0.149 4.631 4.480 0.004 0.000 0.343 610 M C 0.708 176.964 176.300 -0.074 0.000 1.245 610 M CA 0.365 55.608 55.300 -0.094 0.000 1.061 610 M CB -0.131 32.450 32.600 -0.032 0.000 1.723 610 M HN 0.714 nan 8.290 nan 0.000 0.449 611 G N 2.282 111.034 108.800 -0.080 0.000 2.415 611 G HA2 0.307 4.269 3.960 0.004 0.000 0.269 611 G HA3 0.307 4.269 3.960 0.004 0.000 0.269 611 G C 0.815 175.709 174.900 -0.009 0.000 1.209 611 G CA -0.456 44.611 45.100 -0.054 0.000 0.835 611 G HN 0.900 nan 8.290 nan 0.000 0.534 612 E N 1.247 121.449 120.200 0.002 0.000 2.153 612 E HA -0.197 4.155 4.350 0.004 0.000 0.194 612 E C 1.302 177.939 176.600 0.062 0.000 0.988 612 E CA 1.318 57.735 56.400 0.028 0.000 0.811 612 E CB -0.092 29.620 29.700 0.020 0.000 0.746 612 E HN 0.519 nan 8.360 nan 0.000 0.466 613 D N 0.618 121.055 120.400 0.062 0.000 2.403 613 D HA -0.064 4.578 4.640 0.004 0.000 0.227 613 D C 1.526 177.945 176.300 0.198 0.000 0.995 613 D CA 0.997 55.071 54.000 0.123 0.000 0.928 613 D CB -0.263 40.590 40.800 0.088 0.000 0.887 613 D HN 0.443 nan 8.370 nan 0.000 0.529 614 G N 1.225 110.103 108.800 0.130 0.000 2.189 614 G HA2 -0.385 3.578 3.960 0.004 0.000 0.267 614 G HA3 -0.385 3.578 3.960 0.004 0.000 0.267 614 G C 0.412 175.305 174.900 -0.012 0.000 0.975 614 G CA 0.595 45.799 45.100 0.173 0.000 0.644 614 G HN 0.734 nan 8.290 nan 0.000 0.537 615 N N -1.456 117.099 118.700 -0.242 0.000 2.536 615 N HA 0.486 5.229 4.740 0.004 0.000 0.286 615 N C -0.141 175.186 175.510 -0.306 0.000 1.577 615 N CA 0.289 53.040 53.050 -0.499 0.000 0.883 615 N CB 0.949 38.662 38.487 -1.290 0.000 1.390 615 N HN 0.751 nan 8.380 nan 0.000 0.491 616 S N -0.077 115.512 115.700 -0.185 0.000 2.643 616 S HA 0.679 5.151 4.470 0.004 0.000 0.270 616 S C -1.220 173.244 174.600 -0.227 0.000 1.166 616 S CA -0.821 57.263 58.200 -0.193 0.000 0.815 616 S CB 2.026 65.138 63.200 -0.147 0.000 1.139 616 S HN 0.270 nan 8.310 nan 0.000 0.472 617 I N -0.014 120.385 120.570 -0.285 0.000 2.828 617 I HA 0.515 4.687 4.170 0.004 0.000 0.295 617 I C -2.083 173.884 176.117 -0.250 0.000 1.459 617 I CA -0.532 60.561 61.300 -0.345 0.000 1.015 617 I CB 2.041 39.610 38.000 -0.718 0.000 1.345 617 I HN 0.927 nan 8.210 nan 0.000 0.449 618 K N 6.492 126.781 120.400 -0.185 0.000 2.307 618 K HA 0.599 4.921 4.320 0.004 0.000 0.263 618 K C -1.804 174.732 176.600 -0.107 0.000 0.973 618 K CA -0.550 55.675 56.287 -0.104 0.000 0.846 618 K CB 1.743 34.201 32.500 -0.070 0.000 1.100 618 K HN 0.450 nan 8.250 nan 0.000 0.438 619 V N 4.806 124.681 119.914 -0.065 0.000 2.304 619 V HA 0.158 4.280 4.120 0.004 0.000 0.269 619 V C -0.466 175.601 176.094 -0.045 0.000 1.036 619 V CA -0.887 61.382 62.300 -0.052 0.000 0.840 619 V CB 0.554 32.404 31.823 0.044 0.000 1.036 619 V HN 0.790 nan 8.190 nan 0.000 0.466 620 N N 4.586 123.236 118.700 -0.084 0.000 2.488 620 N HA 0.419 5.161 4.740 0.004 0.000 0.274 620 N C -0.608 174.833 175.510 -0.115 0.000 1.111 620 N CA -0.419 52.589 53.050 -0.071 0.000 0.974 620 N CB 1.005 39.435 38.487 -0.095 0.000 1.089 620 N HN 0.565 nan 8.380 nan 0.000 0.465 621 L N 3.857 124.994 121.223 -0.143 0.000 2.302 621 L HA 0.356 4.699 4.340 0.004 0.000 0.285 621 L C -0.088 176.709 176.870 -0.121 0.000 1.090 621 L CA -0.446 54.261 54.840 -0.221 0.000 0.866 621 L CB -0.176 41.557 42.059 -0.544 0.000 1.244 621 L HN 0.432 nan 8.230 nan 0.000 0.435 622 I N 2.776 123.294 120.570 -0.086 0.000 2.618 622 I HA 0.005 4.177 4.170 0.004 0.000 0.284 622 I C 0.802 176.915 176.117 -0.006 0.000 1.146 622 I CA -0.308 60.964 61.300 -0.046 0.000 1.425 622 I CB 0.488 38.454 38.000 -0.056 0.000 1.383 622 I HN 0.426 nan 8.210 nan 0.000 0.562 623 K N 5.640 126.050 120.400 0.016 0.000 2.453 623 K HA 0.017 4.339 4.320 0.004 0.000 0.280 623 K C -0.238 176.379 176.600 0.029 0.000 1.045 623 K CA 0.423 56.737 56.287 0.045 0.000 1.059 623 K CB 0.246 32.771 32.500 0.041 0.000 0.901 623 K HN 0.366 nan 8.250 nan 0.000 0.475 624 Q N 1.423 121.248 119.800 0.041 0.000 2.852 624 Q HA 0.225 4.567 4.340 0.004 0.000 0.262 624 Q C -0.779 175.230 176.000 0.014 0.000 1.051 624 Q CA -0.769 55.039 55.803 0.008 0.000 0.894 624 Q CB 0.629 29.361 28.738 -0.009 0.000 1.381 624 Q HN 0.615 nan 8.270 nan 0.000 0.501 625 D N 1.625 122.015 120.400 -0.017 0.000 2.450 625 D HA -0.044 4.598 4.640 0.004 0.000 0.247 625 D C 0.026 176.362 176.300 0.060 0.000 1.162 625 D CA 0.230 54.247 54.000 0.029 0.000 0.879 625 D CB 0.687 41.503 40.800 0.027 0.000 1.163 625 D HN 0.417 nan 8.370 nan 0.000 0.472 626 D N 2.098 122.549 120.400 0.086 0.000 2.339 626 D HA 0.132 4.774 4.640 0.004 0.000 0.217 626 D C 1.374 177.744 176.300 0.118 0.000 1.050 626 D CA 0.352 54.397 54.000 0.075 0.000 0.856 626 D CB 0.037 40.860 40.800 0.038 0.000 0.922 626 D HN 0.576 nan 8.370 nan 0.000 0.518 627 G N -0.441 108.485 108.800 0.211 0.000 2.176 627 G HA2 -0.121 3.841 3.960 0.004 0.000 0.253 627 G HA3 -0.121 3.841 3.960 0.004 0.000 0.253 627 G C 1.162 176.101 174.900 0.066 0.000 0.979 627 G CA 0.276 45.492 45.100 0.194 0.000 0.641 627 G HN 1.389 nan 8.290 nan 0.000 0.530 628 G N -1.922 106.916 108.800 0.064 0.000 2.141 628 G HA2 0.195 4.157 3.960 0.004 0.000 0.231 628 G HA3 0.195 4.157 3.960 0.004 0.000 0.231 628 G C 0.149 175.062 174.900 0.022 0.000 0.984 628 G CA 1.298 46.419 45.100 0.036 0.000 0.660 628 G HN 2.104 nan 8.290 nan 0.000 0.525 629 S N 0.116 115.828 115.700 0.021 0.000 2.543 629 S HA 0.682 5.155 4.470 0.004 0.000 0.271 629 S C -2.939 171.657 174.600 -0.007 0.000 1.148 629 S CA -0.863 57.339 58.200 0.004 0.000 0.914 629 S CB 2.031 65.231 63.200 -0.000 0.000 1.096 629 S HN 0.063 nan 8.310 nan 0.000 0.471 630 P HA 0.138 nan 4.420 nan 0.000 0.262 630 P C -0.587 176.666 177.300 -0.078 0.000 1.182 630 P CA 0.104 63.181 63.100 -0.039 0.000 0.761 630 P CB 0.082 31.759 31.700 -0.039 0.000 0.795 631 I N 4.055 124.557 120.570 -0.112 0.000 2.618 631 I HA -0.010 4.162 4.170 0.004 0.000 0.284 631 I C 1.810 177.774 176.117 -0.254 0.000 1.146 631 I CA 0.362 61.534 61.300 -0.212 0.000 1.425 631 I CB 0.525 38.308 38.000 -0.362 0.000 1.383 631 I HN 0.390 nan 8.210 nan 0.000 0.562 632 R N 4.073 124.408 120.500 -0.275 0.000 2.146 632 R HA 0.188 4.530 4.340 0.004 0.000 0.206 632 R C -0.028 175.840 176.300 -0.721 0.000 1.049 632 R CA 0.484 56.331 56.100 -0.422 0.000 1.029 632 R CB 0.314 30.420 30.300 -0.323 0.000 0.949 632 R HN 0.589 nan 8.270 nan 0.000 0.471 633 H N -1.239 117.730 119.070 -0.168 0.000 2.974 633 H HA 0.247 4.805 4.556 0.004 0.000 0.366 633 H C -1.461 173.759 175.328 -0.179 0.000 1.155 633 H CA -0.763 55.213 56.048 -0.120 0.000 1.186 633 H CB 1.335 31.076 29.762 -0.034 0.000 1.799 633 H HN -0.083 nan 8.280 nan 0.000 0.541 634 Y N 1.820 122.216 120.300 0.159 0.000 2.328 634 Y HA 0.339 4.892 4.550 0.004 0.000 0.337 634 Y C 0.224 176.186 175.900 0.103 0.000 1.008 634 Y CA -0.496 57.667 58.100 0.106 0.000 1.129 634 Y CB 1.258 39.764 38.460 0.075 0.000 1.185 634 Y HN 0.290 nan 8.280 nan 0.000 0.476 635 L N 4.466 125.842 121.223 0.254 0.000 2.307 635 L HA 0.673 5.015 4.340 0.004 0.000 0.284 635 L C -0.933 176.052 176.870 0.191 0.000 1.023 635 L CA -1.028 53.916 54.840 0.172 0.000 0.810 635 L CB 1.407 43.534 42.059 0.114 0.000 1.231 635 L HN 0.276 nan 8.230 nan 0.000 0.423 636 V N 3.806 123.828 119.914 0.180 0.000 2.444 636 V HA 0.522 4.644 4.120 0.004 0.000 0.294 636 V C -0.175 176.085 176.094 0.277 0.000 1.022 636 V CA -0.718 61.713 62.300 0.218 0.000 0.850 636 V CB 1.791 33.718 31.823 0.175 0.000 0.992 636 V HN 0.618 nan 8.190 nan 0.000 0.426 637 R N 4.054 124.754 120.500 0.334 0.000 2.494 637 R HA 0.624 4.967 4.340 0.004 0.000 0.305 637 R C -1.246 175.461 176.300 0.678 0.000 0.959 637 R CA -0.469 55.864 56.100 0.388 0.000 0.864 637 R CB 2.106 32.480 30.300 0.122 0.000 1.159 637 R HN 0.854 nan 8.270 nan 0.000 0.446 638 Y N -0.169 120.434 120.300 0.505 0.000 2.609 638 Y HA 0.714 5.266 4.550 0.003 0.000 0.336 638 Y C -1.010 175.014 175.900 0.205 0.000 1.129 638 Y CA -1.277 57.053 58.100 0.382 0.000 1.040 638 Y CB 1.749 40.363 38.460 0.256 0.000 1.310 638 Y HN 0.649 nan 8.280 nan 0.000 0.460 639 R N 1.890 122.325 120.500 -0.109 0.000 2.728 639 R HA 0.839 5.182 4.340 0.004 0.000 0.274 639 R C -2.007 174.025 176.300 -0.447 0.000 1.032 639 R CA -0.771 55.060 56.100 -0.448 0.000 0.866 639 R CB 1.201 30.886 30.300 -1.026 0.000 1.263 639 R HN 1.204 nan 8.270 nan 0.000 0.475 640 A N 2.203 124.608 122.820 -0.691 0.000 2.331 640 A HA 0.378 4.700 4.320 0.004 0.000 0.283 640 A C 1.272 178.467 177.584 -0.648 0.000 1.142 640 A CA -0.908 50.483 52.037 -1.076 0.000 0.812 640 A CB 0.326 18.739 19.000 -0.978 0.000 1.074 640 A HN 0.758 nan 8.150 nan 0.000 0.497 641 L N 1.804 122.703 121.223 -0.540 0.000 2.189 641 L HA -0.182 4.160 4.340 0.004 0.000 0.214 641 L C 2.142 178.823 176.870 -0.316 0.000 1.097 641 L CA 1.548 56.160 54.840 -0.379 0.000 0.764 641 L CB -0.337 41.558 42.059 -0.273 0.000 0.900 641 L HN 0.742 nan 8.230 nan 0.000 0.436 642 S N -1.376 114.137 115.700 -0.312 0.000 2.562 642 S HA 0.057 4.529 4.470 0.004 0.000 0.221 642 S C 0.910 175.377 174.600 -0.221 0.000 0.975 642 S CA 0.004 58.068 58.200 -0.226 0.000 0.918 642 S CB 0.241 63.330 63.200 -0.186 0.000 0.772 642 S HN 0.320 nan 8.310 nan 0.000 0.531 643 S N 0.603 116.129 115.700 -0.290 0.000 2.823 643 S HA 0.503 4.975 4.470 0.004 0.000 0.316 643 S C -0.378 174.049 174.600 -0.288 0.000 1.116 643 S CA -0.801 57.250 58.200 -0.248 0.000 0.911 643 S CB 1.150 64.213 63.200 -0.229 0.000 1.276 643 S HN 0.258 nan 8.310 nan 0.000 0.565 644 E N -0.291 119.784 120.200 -0.208 0.000 2.345 644 E HA 0.269 4.622 4.350 0.004 0.000 0.259 644 E C -1.388 175.083 176.600 -0.215 0.000 1.117 644 E CA -0.456 55.850 56.400 -0.158 0.000 0.913 644 E CB 0.303 29.971 29.700 -0.052 0.000 1.057 644 E HN 0.445 nan 8.360 nan 0.000 0.432 645 W N 2.672 123.894 121.300 -0.130 0.000 2.158 645 W HA 0.183 4.845 4.660 0.004 0.000 0.339 645 W C 0.647 177.054 176.519 -0.186 0.000 1.294 645 W CA -0.201 57.046 57.345 -0.163 0.000 1.231 645 W CB 0.499 29.881 29.460 -0.130 0.000 1.143 645 W HN 0.151 nan 8.180 nan 0.000 0.571 646 K N 2.536 122.901 120.400 -0.059 0.000 2.090 646 K HA 0.370 4.692 4.320 0.004 0.000 0.250 646 K C -2.130 174.468 176.600 -0.003 0.000 1.004 646 K CA -1.728 54.475 56.287 -0.140 0.000 0.919 646 K CB -0.152 32.060 32.500 -0.479 0.000 1.045 646 K HN 0.083 nan 8.250 nan 0.000 0.471 647 P HA 0.025 nan 4.420 nan 0.000 0.269 647 P C -0.413 176.934 177.300 0.078 0.000 1.215 647 P CA -0.129 62.997 63.100 0.043 0.000 0.780 647 P CB 0.440 32.163 31.700 0.039 0.000 0.898 648 E N 1.960 122.195 120.200 0.058 0.000 2.414 648 E HA 0.061 4.413 4.350 0.004 0.000 0.263 648 E C -0.637 176.020 176.600 0.095 0.000 1.000 648 E CA -0.055 56.393 56.400 0.079 0.000 0.914 648 E CB 0.130 29.846 29.700 0.027 0.000 0.948 648 E HN 0.315 nan 8.360 nan 0.000 0.444 649 I N 5.431 126.083 120.570 0.136 0.000 2.328 649 I HA 0.255 4.428 4.170 0.004 0.000 0.287 649 I C 0.344 176.514 176.117 0.090 0.000 1.012 649 I CA -0.463 60.906 61.300 0.114 0.000 1.195 649 I CB 1.155 39.238 38.000 0.139 0.000 1.350 649 I HN 0.383 nan 8.210 nan 0.000 0.464 650 R N 7.206 127.736 120.500 0.051 0.000 2.229 650 R HA 0.538 4.881 4.340 0.004 0.000 0.328 650 R C -0.984 175.355 176.300 0.065 0.000 1.009 650 R CA -0.594 55.529 56.100 0.038 0.000 0.864 650 R CB 0.776 31.039 30.300 -0.061 0.000 1.085 650 R HN 0.603 nan 8.270 nan 0.000 0.453 651 L N 6.513 127.820 121.223 0.140 0.000 2.375 651 L HA 0.426 4.768 4.340 0.004 0.000 0.271 651 L C -1.982 175.037 176.870 0.249 0.000 1.107 651 L CA -2.243 52.689 54.840 0.154 0.000 0.806 651 L CB 1.178 43.338 42.059 0.169 0.000 1.146 651 L HN 0.458 nan 8.230 nan 0.000 0.447 652 P HA 0.071 nan 4.420 nan 0.000 0.275 652 P C -0.703 176.680 177.300 0.139 0.000 1.228 652 P CA -0.549 62.679 63.100 0.213 0.000 0.786 652 P CB 0.775 32.546 31.700 0.118 0.000 0.927 653 S N 1.364 117.066 115.700 0.002 0.000 2.558 653 S HA 0.296 4.768 4.470 0.004 0.000 0.293 653 S C 1.368 175.968 174.600 -0.000 0.000 1.292 653 S CA 0.513 58.643 58.200 -0.115 0.000 1.063 653 S CB -0.554 62.509 63.200 -0.229 0.000 0.831 653 S HN 0.973 nan 8.310 nan 0.000 0.499 654 G N 2.003 110.821 108.800 0.030 0.000 2.399 654 G HA2 -0.292 3.670 3.960 0.004 0.000 0.216 654 G HA3 -0.292 3.670 3.960 0.004 0.000 0.216 654 G C 0.334 175.301 174.900 0.111 0.000 1.096 654 G CA 0.077 45.214 45.100 0.062 0.000 0.650 654 G HN 1.959 nan 8.290 nan 0.000 0.512 655 S N 1.665 117.440 115.700 0.125 0.000 2.558 655 S HA 0.414 4.886 4.470 0.004 0.000 0.287 655 S C 0.536 175.228 174.600 0.153 0.000 1.321 655 S CA 0.970 59.242 58.200 0.120 0.000 1.048 655 S CB 1.337 64.573 63.200 0.060 0.000 0.844 655 S HN 0.985 nan 8.310 nan 0.000 0.512 656 D N -0.422 120.064 120.400 0.144 0.000 2.620 656 D HA 0.109 4.751 4.640 0.004 0.000 0.260 656 D C 0.160 176.509 176.300 0.082 0.000 1.367 656 D CA -0.255 53.789 54.000 0.074 0.000 0.805 656 D CB -0.247 40.605 40.800 0.086 0.000 1.096 656 D HN 0.862 nan 8.370 nan 0.000 0.488 657 H N -2.405 116.596 119.070 -0.115 0.000 3.005 657 H HA 0.514 5.072 4.556 0.003 0.000 0.311 657 H C -2.198 173.078 175.328 -0.086 0.000 1.366 657 H CA -0.822 55.155 56.048 -0.119 0.000 1.210 657 H CB 1.290 30.996 29.762 -0.093 0.000 1.894 657 H HN -0.094 nan 8.280 nan 0.000 0.520 658 V N 2.915 122.728 119.914 -0.169 0.000 2.789 658 V HA 0.560 4.682 4.120 0.004 0.000 0.311 658 V C -0.861 175.162 176.094 -0.119 0.000 1.073 658 V CA -0.832 61.349 62.300 -0.198 0.000 0.921 658 V CB 1.773 33.522 31.823 -0.124 0.000 1.009 658 V HN 0.776 nan 8.190 nan 0.000 0.426 659 M N 7.309 126.833 119.600 -0.127 0.000 2.227 659 M HA 0.526 5.008 4.480 0.004 0.000 0.335 659 M C -1.282 174.915 176.300 -0.171 0.000 1.053 659 M CA -0.408 54.831 55.300 -0.103 0.000 0.973 659 M CB 1.631 34.208 32.600 -0.038 0.000 1.623 659 M HN 0.411 nan 8.290 nan 0.000 0.434 660 L N 4.310 125.392 121.223 -0.234 0.000 2.298 660 L HA 0.526 4.868 4.340 0.004 0.000 0.284 660 L C -0.163 176.571 176.870 -0.227 0.000 1.013 660 L CA -0.459 54.194 54.840 -0.312 0.000 0.824 660 L CB 1.071 42.849 42.059 -0.469 0.000 1.221 660 L HN 0.707 nan 8.230 nan 0.000 0.418 661 K N 0.893 121.199 120.400 -0.157 0.000 2.279 661 K HA 0.538 4.860 4.320 0.004 0.000 0.238 661 K C 0.223 176.762 176.600 -0.101 0.000 1.084 661 K CA -1.024 55.190 56.287 -0.123 0.000 0.885 661 K CB 1.702 34.158 32.500 -0.073 0.000 1.319 661 K HN 0.354 nan 8.250 nan 0.000 0.494 662 S N 0.349 115.990 115.700 -0.098 0.000 3.559 662 S HA -0.161 4.311 4.470 0.004 0.000 0.369 662 S C -0.129 174.408 174.600 -0.106 0.000 0.987 662 S CA 0.308 58.461 58.200 -0.078 0.000 1.187 662 S CB -1.719 61.477 63.200 -0.007 0.000 0.914 662 S HN 0.344 nan 8.310 nan 0.000 0.480 663 L N 0.973 122.062 121.223 -0.223 0.000 2.421 663 L HA 0.373 4.715 4.340 0.004 0.000 0.263 663 L C 0.821 177.539 176.870 -0.253 0.000 1.122 663 L CA -0.950 53.779 54.840 -0.185 0.000 0.804 663 L CB 0.351 42.207 42.059 -0.338 0.000 1.150 663 L HN 0.154 nan 8.230 nan 0.000 0.457 664 D N 0.288 120.704 120.400 0.027 0.000 2.423 664 D HA 0.032 4.674 4.640 0.004 0.000 0.238 664 D C -0.630 175.609 176.300 -0.102 0.000 1.142 664 D CA 0.228 54.221 54.000 -0.011 0.000 0.884 664 D CB 0.590 41.435 40.800 0.075 0.000 1.199 664 D HN 0.200 nan 8.370 nan 0.000 0.438 665 W N 0.347 121.706 121.300 0.099 0.000 2.303 665 W HA 0.117 4.779 4.660 0.003 0.000 0.334 665 W C 1.228 177.782 176.519 0.059 0.000 1.197 665 W CA -0.554 56.840 57.345 0.080 0.000 1.262 665 W CB 0.043 29.536 29.460 0.053 0.000 1.153 665 W HN 0.460 nan 8.180 nan 0.000 0.596 666 N N 0.770 119.646 118.700 0.294 0.000 2.705 666 N HA -0.175 4.568 4.740 0.004 0.000 0.255 666 N C -1.386 174.173 175.510 0.082 0.000 1.008 666 N CA 1.038 54.187 53.050 0.165 0.000 0.742 666 N CB -0.928 37.645 38.487 0.143 0.000 0.906 666 N HN 0.608 nan 8.380 nan 0.000 0.541 667 A N 0.559 123.415 122.820 0.061 0.000 2.475 667 A HA 0.668 4.990 4.320 0.004 0.000 0.301 667 A C -0.615 176.902 177.584 -0.112 0.000 1.059 667 A CA -0.769 51.232 52.037 -0.060 0.000 0.710 667 A CB 1.196 20.124 19.000 -0.120 0.000 1.288 667 A HN 0.393 nan 8.150 nan 0.000 0.408 668 E N 0.561 120.618 120.200 -0.238 0.000 2.197 668 E HA 0.475 4.827 4.350 0.004 0.000 0.281 668 E C -1.715 174.595 176.600 -0.485 0.000 0.995 668 E CA -0.055 56.183 56.400 -0.270 0.000 0.808 668 E CB 1.379 30.965 29.700 -0.190 0.000 1.093 668 E HN 0.563 nan 8.360 nan 0.000 0.394 669 Y N 1.207 121.115 120.300 -0.653 0.000 2.446 669 Y HA 0.183 4.735 4.550 0.003 0.000 0.345 669 Y C 0.040 175.654 175.900 -0.477 0.000 0.984 669 Y CA -0.912 56.796 58.100 -0.654 0.000 1.058 669 Y CB 1.761 39.590 38.460 -1.052 0.000 1.220 669 Y HN 0.451 nan 8.280 nan 0.000 0.455 670 E N 1.342 121.470 120.200 -0.120 0.000 2.199 670 E HA 0.763 5.115 4.350 0.004 0.000 0.269 670 E C -1.770 174.889 176.600 0.098 0.000 0.899 670 E CA -1.018 55.350 56.400 -0.054 0.000 0.772 670 E CB 2.290 32.017 29.700 0.044 0.000 1.155 670 E HN 0.274 nan 8.360 nan 0.000 0.408 671 V N 3.122 122.985 119.914 -0.084 0.000 2.588 671 V HA 0.315 4.438 4.120 0.004 0.000 0.304 671 V C -1.442 174.666 176.094 0.022 0.000 1.042 671 V CA -0.824 61.512 62.300 0.060 0.000 0.877 671 V CB 0.964 32.663 31.823 -0.208 0.000 0.996 671 V HN 0.632 nan 8.190 nan 0.000 0.425 672 Y N 2.960 123.414 120.300 0.256 0.000 2.341 672 Y HA 0.699 5.251 4.550 0.004 0.000 0.338 672 Y C -0.092 175.932 175.900 0.207 0.000 0.965 672 Y CA -0.884 57.364 58.100 0.247 0.000 1.108 672 Y CB 2.205 40.784 38.460 0.198 0.000 1.180 672 Y HN 0.368 nan 8.280 nan 0.000 0.458 673 V N 4.730 124.817 119.914 0.289 0.000 2.487 673 V HA 0.538 4.660 4.120 0.004 0.000 0.298 673 V C -0.634 175.602 176.094 0.237 0.000 1.028 673 V CA -0.917 61.528 62.300 0.241 0.000 0.860 673 V CB 1.814 33.745 31.823 0.180 0.000 0.991 673 V HN 0.498 nan 8.190 nan 0.000 0.427 674 V N 3.638 123.692 119.914 0.234 0.000 2.513 674 V HA 0.789 4.911 4.120 0.004 0.000 0.299 674 V C 0.379 176.603 176.094 0.218 0.000 1.035 674 V CA -0.534 61.882 62.300 0.195 0.000 0.889 674 V CB 1.921 33.826 31.823 0.137 0.000 0.988 674 V HN 0.997 nan 8.190 nan 0.000 0.440 675 A N 3.943 126.858 122.820 0.159 0.000 2.290 675 A HA 0.754 5.076 4.320 0.004 0.000 0.310 675 A C -0.268 177.306 177.584 -0.017 0.000 1.202 675 A CA -0.421 51.635 52.037 0.031 0.000 0.837 675 A CB 0.663 19.696 19.000 0.056 0.000 1.139 675 A HN 0.888 nan 8.150 nan 0.000 0.509 676 E N 2.408 122.557 120.200 -0.084 0.000 2.246 676 E HA 0.455 4.808 4.350 0.004 0.000 0.266 676 E C -0.897 175.666 176.600 -0.062 0.000 0.880 676 E CA -0.699 55.684 56.400 -0.029 0.000 0.762 676 E CB 1.122 30.837 29.700 0.025 0.000 1.180 676 E HN 0.840 nan 8.360 nan 0.000 0.416 677 N N 2.535 121.216 118.700 -0.032 0.000 3.091 677 N HA 0.123 4.865 4.740 0.004 0.000 0.329 677 N C 0.631 176.134 175.510 -0.011 0.000 1.430 677 N CA -0.509 52.518 53.050 -0.039 0.000 0.755 677 N CB 0.321 38.789 38.487 -0.032 0.000 1.626 677 N HN 0.324 nan 8.380 nan 0.000 0.614 678 Q N -0.569 119.224 119.800 -0.012 0.000 2.133 678 Q HA -0.185 4.157 4.340 0.004 0.000 0.208 678 Q C 1.065 177.068 176.000 0.005 0.000 0.991 678 Q CA 2.050 57.852 55.803 -0.002 0.000 0.867 678 Q CB -0.376 28.359 28.738 -0.005 0.000 0.911 678 Q HN 0.631 nan 8.270 nan 0.000 0.417 679 Q N -0.975 118.829 119.800 0.007 0.000 2.472 679 Q HA 0.193 4.536 4.340 0.004 0.000 0.208 679 Q C 0.505 176.516 176.000 0.018 0.000 0.958 679 Q CA 0.705 56.514 55.803 0.011 0.000 0.932 679 Q CB 0.593 29.337 28.738 0.011 0.000 1.007 679 Q HN 0.435 nan 8.270 nan 0.000 0.508 680 G N -0.723 108.089 108.800 0.020 0.000 2.334 680 G HA2 -0.061 3.902 3.960 0.004 0.000 0.315 680 G HA3 -0.061 3.902 3.960 0.004 0.000 0.315 680 G C -1.480 173.439 174.900 0.031 0.000 1.284 680 G CA -1.180 43.934 45.100 0.025 0.000 0.985 680 G HN -0.040 nan 8.290 nan 0.000 0.504 681 K N 0.533 120.953 120.400 0.034 0.000 2.174 681 K HA 0.567 4.889 4.320 0.004 0.000 0.275 681 K C 0.908 177.540 176.600 0.054 0.000 1.015 681 K CA 0.052 56.364 56.287 0.041 0.000 0.933 681 K CB 1.540 34.062 32.500 0.038 0.000 1.025 681 K HN 0.840 nan 8.250 nan 0.000 0.463 682 S N 1.636 117.372 115.700 0.061 0.000 2.634 682 S HA 0.129 4.602 4.470 0.004 0.000 0.261 682 S C 0.035 174.679 174.600 0.073 0.000 1.271 682 S CA -0.798 57.443 58.200 0.068 0.000 0.985 682 S CB 0.537 63.774 63.200 0.062 0.000 0.968 682 S HN 0.591 nan 8.310 nan 0.000 0.568 683 K N 0.106 120.547 120.400 0.069 0.000 2.168 683 K HA 0.564 4.887 4.320 0.004 0.000 0.258 683 K C -0.073 176.597 176.600 0.116 0.000 1.010 683 K CA -0.573 55.765 56.287 0.085 0.000 0.929 683 K CB 0.315 32.860 32.500 0.074 0.000 0.998 683 K HN 0.684 nan 8.250 nan 0.000 0.479 684 A N 1.347 124.270 122.820 0.171 0.000 2.401 684 A HA 0.462 4.785 4.320 0.004 0.000 0.259 684 A C -0.077 177.657 177.584 0.249 0.000 1.103 684 A CA -0.331 51.856 52.037 0.250 0.000 0.789 684 A CB 0.148 19.377 19.000 0.381 0.000 1.035 684 A HN 0.857 nan 8.150 nan 0.000 0.491 685 A N 2.316 125.242 122.820 0.177 0.000 2.293 685 A HA 0.820 5.142 4.320 0.004 0.000 0.302 685 A C -0.122 177.501 177.584 0.064 0.000 1.119 685 A CA -0.062 52.007 52.037 0.054 0.000 0.823 685 A CB 0.339 19.367 19.000 0.046 0.000 1.097 685 A HN 1.723 nan 8.150 nan 0.000 0.491 686 H N -2.033 117.013 119.070 -0.040 0.000 2.967 686 H HA 0.755 5.313 4.556 0.004 0.000 0.318 686 H C -0.981 174.381 175.328 0.056 0.000 1.375 686 H CA -0.893 55.029 56.048 -0.211 0.000 1.132 686 H CB 0.701 29.893 29.762 -0.951 0.000 1.848 686 H HN 1.402 nan 8.280 nan 0.000 0.524 687 F N -0.536 119.431 119.950 0.028 0.000 2.769 687 F HA 0.591 5.120 4.527 0.004 0.000 0.313 687 F C -2.073 173.813 175.800 0.143 0.000 1.146 687 F CA -0.905 57.143 58.000 0.081 0.000 0.934 687 F CB 0.672 39.692 39.000 0.032 0.000 1.283 687 F HN 0.650 nan 8.300 nan 0.000 0.443 688 V N 1.003 121.021 119.914 0.174 0.000 2.715 688 V HA 0.942 5.064 4.120 0.004 0.000 0.310 688 V C -0.911 175.363 176.094 0.299 0.000 1.054 688 V CA -0.938 61.400 62.300 0.063 0.000 0.928 688 V CB 1.433 33.280 31.823 0.041 0.000 1.007 688 V HN 1.398 nan 8.190 nan 0.000 0.437 689 F N 0.513 120.515 119.950 0.087 0.000 2.662 689 F HA 0.867 5.396 4.527 0.003 0.000 0.312 689 F C -0.810 175.067 175.800 0.128 0.000 1.113 689 F CA -1.281 56.810 58.000 0.151 0.000 0.951 689 F CB 2.044 41.174 39.000 0.216 0.000 1.344 689 F HN 0.777 nan 8.300 nan 0.000 0.462 690 R N 1.473 122.101 120.500 0.214 0.000 2.561 690 R HA 0.535 4.877 4.340 0.004 0.000 0.297 690 R C -0.915 175.518 176.300 0.222 0.000 0.969 690 R CA -0.444 55.712 56.100 0.094 0.000 0.879 690 R CB 1.952 32.299 30.300 0.079 0.000 1.178 690 R HN 1.054 nan 8.270 nan 0.000 0.445 691 T N 0.929 115.589 114.554 0.176 0.000 2.868 691 T HA 0.559 4.912 4.350 0.004 0.000 0.292 691 T C 0.594 175.404 174.700 0.183 0.000 1.028 691 T CA -0.647 61.557 62.100 0.175 0.000 1.059 691 T CB 1.502 70.422 68.868 0.088 0.000 0.991 691 T HN 0.628 nan 8.240 nan 0.000 0.531 692 A N 1.081 124.034 122.820 0.222 0.000 2.240 692 A HA 0.934 5.256 4.320 0.004 0.000 0.292 692 A C 0.417 178.252 177.584 0.418 0.000 1.121 692 A CA -0.251 51.948 52.037 0.270 0.000 0.851 692 A CB 0.020 19.171 19.000 0.252 0.000 1.167 692 A HN 1.974 nan 8.150 nan 0.000 0.503 693 A N 0.000 122.998 122.820 0.296 0.000 2.254 693 A HA 0.000 4.322 4.320 0.004 0.000 0.244 693 A CA 0.000 nan 52.037 nan 0.000 0.836 693 A CB 0.000 19.002 19.000 0.004 0.000 0.831 693 A HN 0.000 nan 8.150 nan 0.000 0.486