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 2r4r_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKL ScKASGYIFT DYYINWVRQR TGQGFEWIGE DATA SEQUENCE IYPGSGNIDY NERFKDKATL TADKSSSTAY MQLSSLTSED SAVYFcVRGF DATA SEQUENCE GYWGQGTTLT VSSAKTTPPS VYPLAPGSAA QTNSAVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDCGC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.564 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 2 V N 1.787 121.615 119.914 -0.144 0.000 2.604 2 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 2 V C -0.287 175.582 176.094 -0.376 0.000 1.043 2 V CA -0.535 61.589 62.300 -0.293 0.000 0.888 2 V CB 1.772 33.268 31.823 -0.545 0.000 0.995 2 V HN 0.460 nan 8.190 nan 0.000 0.429 3 Q N 4.060 123.729 119.800 -0.219 0.000 2.574 3 Q HA 0.616 4.956 4.340 -0.000 0.000 0.265 3 Q C -2.333 173.756 176.000 0.148 0.000 0.975 3 Q CA -0.998 54.814 55.803 0.015 0.000 0.923 3 Q CB 1.797 30.595 28.738 0.099 0.000 1.518 3 Q HN 0.449 nan 8.270 nan 0.000 0.401 4 L N 1.839 123.222 121.223 0.266 0.000 2.318 4 L HA 0.377 4.717 4.340 -0.000 0.000 0.277 4 L C -0.079 176.870 176.870 0.132 0.000 1.008 4 L CA -0.235 54.716 54.840 0.184 0.000 0.846 4 L CB 1.612 43.778 42.059 0.179 0.000 1.220 4 L HN 0.526 nan 8.230 nan 0.000 0.423 5 Q N 2.616 122.464 119.800 0.081 0.000 2.327 5 Q HA 0.425 4.765 4.340 -0.000 0.000 0.254 5 Q C -0.661 175.370 176.000 0.051 0.000 0.952 5 Q CA -0.086 55.754 55.803 0.061 0.000 0.884 5 Q CB 1.660 30.419 28.738 0.035 0.000 1.224 5 Q HN 0.540 nan 8.270 nan 0.000 0.422 6 Q N -0.457 119.375 119.800 0.053 0.000 2.501 6 Q HA 0.260 4.599 4.340 -0.000 0.000 0.288 6 Q C 0.172 176.197 176.000 0.041 0.000 1.051 6 Q CA -0.366 55.472 55.803 0.057 0.000 0.788 6 Q CB 1.961 30.737 28.738 0.064 0.000 1.469 6 Q HN 0.627 nan 8.270 nan 0.000 0.416 7 S N -0.156 115.569 115.700 0.042 0.000 2.399 7 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 7 S C 1.254 175.859 174.600 0.009 0.000 1.022 7 S CA 1.203 59.417 58.200 0.023 0.000 0.983 7 S CB -0.292 62.921 63.200 0.022 0.000 0.803 7 S HN 0.978 nan 8.310 nan 0.000 0.480 8 G N 1.117 109.920 108.800 0.005 0.000 2.507 8 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.240 8 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.240 8 G C 0.116 175.005 174.900 -0.018 0.000 1.119 8 G CA 0.254 45.347 45.100 -0.012 0.000 0.664 8 G HN 1.289 nan 8.290 nan 0.000 0.516 9 A N -0.302 122.510 122.820 -0.013 0.000 2.402 9 A HA 0.753 5.073 4.320 -0.000 0.000 0.291 9 A C -0.844 176.729 177.584 -0.017 0.000 1.051 9 A CA 0.566 52.593 52.037 -0.016 0.000 0.716 9 A CB 1.804 20.798 19.000 -0.010 0.000 1.223 9 A HN 0.894 nan 8.150 nan 0.000 0.425 10 E N 2.273 122.461 120.200 -0.021 0.000 2.283 10 E HA 0.473 4.823 4.350 -0.000 0.000 0.258 10 E C -1.675 174.916 176.600 -0.016 0.000 0.893 10 E CA -0.428 55.959 56.400 -0.022 0.000 0.798 10 E CB 1.191 30.869 29.700 -0.038 0.000 1.242 10 E HN 0.549 nan 8.360 nan 0.000 0.414 11 L N 3.281 124.506 121.223 0.003 0.000 2.307 11 L HA 0.909 5.249 4.340 -0.000 0.000 0.282 11 L C -0.997 175.896 176.870 0.039 0.000 1.051 11 L CA -0.334 54.527 54.840 0.035 0.000 0.804 11 L CB 0.881 42.989 42.059 0.082 0.000 1.197 11 L HN 0.730 nan 8.230 nan 0.000 0.431 12 A N 5.886 128.738 122.820 0.054 0.000 2.517 12 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 12 A C -0.596 177.023 177.584 0.059 0.000 1.050 12 A CA -0.754 51.307 52.037 0.041 0.000 0.694 12 A CB 1.320 20.326 19.000 0.010 0.000 1.277 12 A HN 0.759 nan 8.150 nan 0.000 0.400 13 R N 2.215 122.744 120.500 0.049 0.000 2.594 13 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 13 R C -2.248 174.076 176.300 0.040 0.000 1.074 13 R CA -1.418 54.711 56.100 0.050 0.000 1.105 13 R CB 0.450 30.772 30.300 0.037 0.000 1.008 13 R HN 0.535 nan 8.270 nan 0.000 0.472 14 P HA -0.104 nan 4.420 nan 0.000 0.264 14 P C 0.434 177.749 177.300 0.025 0.000 1.193 14 P CA 0.808 63.930 63.100 0.037 0.000 0.763 14 P CB 0.737 32.459 31.700 0.038 0.000 0.810 15 G N 1.593 110.405 108.800 0.021 0.000 2.253 15 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.251 15 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.251 15 G C 0.548 175.452 174.900 0.007 0.000 0.998 15 G CA 0.349 45.457 45.100 0.013 0.000 0.621 15 G HN 0.860 nan 8.290 nan 0.000 0.524 16 A N -0.348 122.477 122.820 0.008 0.000 2.645 16 A HA 0.847 5.167 4.320 -0.000 0.000 0.245 16 A C 0.956 178.536 177.584 -0.008 0.000 1.758 16 A CA 1.210 53.248 52.037 0.001 0.000 0.850 16 A CB 0.347 19.349 19.000 0.004 0.000 1.656 16 A HN 1.995 nan 8.150 nan 0.000 0.641 17 S N -1.574 114.117 115.700 -0.016 0.000 2.626 17 S HA 0.505 4.975 4.470 -0.000 0.000 0.275 17 S C -0.804 173.772 174.600 -0.042 0.000 1.175 17 S CA -0.140 58.042 58.200 -0.030 0.000 0.982 17 S CB 0.593 63.776 63.200 -0.030 0.000 1.093 17 S HN 1.740 nan 8.310 nan 0.000 0.472 18 V N 2.142 122.016 119.914 -0.066 0.000 2.966 18 V HA 0.777 4.896 4.120 -0.000 0.000 0.317 18 V C -0.079 175.957 176.094 -0.095 0.000 1.070 18 V CA -0.830 61.422 62.300 -0.080 0.000 1.008 18 V CB 1.611 33.363 31.823 -0.118 0.000 1.070 18 V HN 0.975 nan 8.190 nan 0.000 0.457 19 K N 2.222 122.577 120.400 -0.075 0.000 2.895 19 K HA 0.417 4.737 4.320 -0.000 0.000 0.191 19 K C -1.396 175.191 176.600 -0.023 0.000 1.117 19 K CA -0.687 55.565 56.287 -0.058 0.000 0.988 19 K CB 0.631 33.123 32.500 -0.012 0.000 1.181 19 K HN 0.614 nan 8.250 nan 0.000 0.598 20 L N 2.227 123.380 121.223 -0.117 0.000 2.514 20 L HA 0.114 4.454 4.340 -0.000 0.000 0.280 20 L C 0.847 177.715 176.870 -0.003 0.000 1.223 20 L CA 0.586 55.390 54.840 -0.061 0.000 0.864 20 L CB 0.645 42.654 42.059 -0.085 0.000 1.118 20 L HN 0.649 nan 8.230 nan 0.000 0.494 21 S N 1.600 117.342 115.700 0.070 0.000 2.689 21 S HA 0.732 5.202 4.470 -0.000 0.000 0.306 21 S C -0.568 174.110 174.600 0.130 0.000 1.104 21 S CA -0.764 57.383 58.200 -0.089 0.000 0.973 21 S CB 1.984 65.057 63.200 -0.210 0.000 1.121 21 S HN 0.749 nan 8.310 nan 0.000 0.523 22 c N 1.948 120.556 118.600 0.013 0.000 3.102 22 c HA 0.520 5.090 4.570 -0.000 0.000 0.363 22 c C -0.683 173.395 174.090 -0.020 0.000 1.048 22 c CA -0.534 55.829 56.329 0.056 0.000 1.330 22 c CB -0.434 42.107 42.510 0.052 0.000 1.771 22 c HN 1.080 nan 8.230 nan 0.000 0.526 23 K N 4.171 124.547 120.400 -0.041 0.000 2.183 23 K HA 0.597 4.917 4.320 -0.000 0.000 0.272 23 K C 0.535 177.120 176.600 -0.025 0.000 1.113 23 K CA 0.045 56.285 56.287 -0.079 0.000 0.949 23 K CB 0.417 32.874 32.500 -0.072 0.000 1.365 23 K HN 0.833 nan 8.250 nan 0.000 0.420 24 A N 2.738 125.552 122.820 -0.009 0.000 2.425 24 A HA 0.341 4.660 4.320 -0.000 0.000 0.249 24 A C -0.490 177.096 177.584 0.003 0.000 1.084 24 A CA -0.220 51.889 52.037 0.119 0.000 0.781 24 A CB 0.341 19.551 19.000 0.350 0.000 1.019 24 A HN 0.742 nan 8.150 nan 0.000 0.490 25 S N 0.496 116.238 115.700 0.070 0.000 2.325 25 S HA 0.567 5.037 4.470 -0.000 0.000 0.228 25 S C -0.067 174.566 174.600 0.055 0.000 0.942 25 S CA 0.003 58.207 58.200 0.007 0.000 1.070 25 S CB 0.412 63.599 63.200 -0.022 0.000 1.232 25 S HN 2.320 nan 8.310 nan 0.000 0.405 26 G N 1.084 109.946 108.800 0.103 0.000 4.470 26 G HA2 0.322 4.282 3.960 -0.000 0.000 0.220 26 G HA3 0.322 4.282 3.960 -0.000 0.000 0.220 26 G C -0.555 174.478 174.900 0.222 0.000 0.780 26 G CA 0.378 45.542 45.100 0.107 0.000 0.977 26 G HN 1.615 nan 8.290 nan 0.000 0.749 27 Y N -1.195 119.102 120.300 -0.005 0.000 2.930 27 Y HA 0.699 5.249 4.550 -0.000 0.000 0.336 27 Y C -1.252 174.699 175.900 0.085 0.000 1.416 27 Y CA -2.480 55.646 58.100 0.043 0.000 1.091 27 Y CB 0.472 38.969 38.460 0.061 0.000 1.631 27 Y HN 0.004 nan 8.280 nan 0.000 0.436 28 I N 3.217 123.747 120.570 -0.068 0.000 2.269 28 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 28 I C 0.788 176.731 176.117 -0.290 0.000 1.106 28 I CA -0.208 60.997 61.300 -0.158 0.000 1.248 28 I CB 0.143 38.130 38.000 -0.022 0.000 1.444 28 I HN 0.671 nan 8.210 nan 0.000 0.497 29 F N 4.421 123.987 119.950 -0.640 0.000 2.060 29 F HA -0.358 4.169 4.527 -0.000 0.000 0.293 29 F C 2.213 177.875 175.800 -0.229 0.000 1.096 29 F CA 2.219 59.924 58.000 -0.491 0.000 1.241 29 F CB -0.405 38.422 39.000 -0.289 0.000 0.959 29 F HN 0.380 nan 8.300 nan 0.000 0.499 30 T N -0.537 113.933 114.554 -0.139 0.000 4.309 30 T HA 0.186 4.536 4.350 -0.000 0.000 0.242 30 T C -0.237 174.317 174.700 -0.244 0.000 1.142 30 T CA 0.525 62.441 62.100 -0.307 0.000 1.042 30 T CB -0.867 67.870 68.868 -0.218 0.000 1.366 30 T HN 0.358 nan 8.240 nan 0.000 0.942 31 D N 0.813 121.091 120.400 -0.203 0.000 2.475 31 D HA 0.218 4.858 4.640 -0.000 0.000 0.306 31 D C -1.194 174.848 176.300 -0.430 0.000 1.304 31 D CA -0.049 53.801 54.000 -0.249 0.000 0.862 31 D CB 0.658 41.328 40.800 -0.216 0.000 1.306 31 D HN 0.444 nan 8.370 nan 0.000 0.494 32 Y N -0.115 120.163 120.300 -0.035 0.000 2.482 32 Y HA 0.368 4.918 4.550 -0.000 0.000 0.334 32 Y C -0.653 175.226 175.900 -0.035 0.000 1.091 32 Y CA -1.534 56.572 58.100 0.010 0.000 1.027 32 Y CB 0.803 39.323 38.460 0.101 0.000 1.306 32 Y HN -0.242 nan 8.280 nan 0.000 0.446 33 Y N 2.922 123.369 120.300 0.245 0.000 2.240 33 Y HA 0.598 5.148 4.550 -0.000 0.000 0.341 33 Y C 0.479 176.366 175.900 -0.022 0.000 1.326 33 Y CA -1.462 56.712 58.100 0.123 0.000 1.569 33 Y CB 0.453 39.013 38.460 0.168 0.000 1.426 33 Y HN 0.452 nan 8.280 nan 0.000 0.587 34 I N -0.663 119.981 120.570 0.125 0.000 2.548 34 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 34 I C -1.457 174.643 176.117 -0.028 0.000 1.103 34 I CA -0.798 60.485 61.300 -0.028 0.000 1.049 34 I CB 1.635 39.599 38.000 -0.059 0.000 1.232 34 I HN 0.613 nan 8.210 nan 0.000 0.429 35 N N 4.386 123.030 118.700 -0.093 0.000 2.458 35 N HA 0.443 5.183 4.740 -0.000 0.000 0.271 35 N C -1.720 173.762 175.510 -0.047 0.000 1.210 35 N CA -0.553 52.551 53.050 0.091 0.000 0.978 35 N CB 1.166 39.842 38.487 0.315 0.000 1.206 35 N HN 0.556 nan 8.380 nan 0.000 0.536 36 W N 0.671 122.009 121.300 0.063 0.000 2.463 36 W HA 0.414 5.074 4.660 -0.000 0.000 0.316 36 W C -0.984 175.566 176.519 0.051 0.000 1.004 36 W CA -0.545 56.842 57.345 0.070 0.000 1.309 36 W CB 1.118 30.585 29.460 0.011 0.000 1.288 36 W HN 0.036 nan 8.180 nan 0.000 0.423 37 V N 4.537 124.673 119.914 0.369 0.000 2.417 37 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 37 V C 0.299 176.598 176.094 0.342 0.000 1.024 37 V CA -1.246 61.278 62.300 0.373 0.000 0.861 37 V CB 1.396 33.533 31.823 0.522 0.000 0.985 37 V HN 0.449 nan 8.190 nan 0.000 0.436 38 R N 4.438 124.978 120.500 0.067 0.000 2.357 38 R HA 0.430 4.770 4.340 -0.000 0.000 0.296 38 R C -0.500 175.788 176.300 -0.020 0.000 1.052 38 R CA -0.368 55.591 56.100 -0.234 0.000 0.988 38 R CB 0.970 30.958 30.300 -0.521 0.000 1.025 38 R HN 0.827 nan 8.270 nan 0.000 0.469 39 Q N 5.418 125.172 119.800 -0.077 0.000 2.490 39 Q HA 0.168 4.508 4.340 -0.000 0.000 0.255 39 Q C -0.846 175.053 176.000 -0.169 0.000 0.997 39 Q CA -0.567 55.123 55.803 -0.188 0.000 0.709 39 Q CB 1.144 29.661 28.738 -0.368 0.000 1.255 39 Q HN 0.670 nan 8.270 nan 0.000 0.486 40 R N 1.111 121.529 120.500 -0.137 0.000 2.905 40 R HA 0.040 4.379 4.340 -0.000 0.000 0.273 40 R C 0.511 176.764 176.300 -0.078 0.000 1.033 40 R CA 0.659 56.713 56.100 -0.078 0.000 1.182 40 R CB 0.614 30.894 30.300 -0.033 0.000 1.097 40 R HN 0.655 nan 8.270 nan 0.000 0.504 41 T N -0.058 114.474 114.554 -0.036 0.000 2.625 41 T HA 0.224 4.574 4.350 -0.000 0.000 0.357 41 T C 0.958 175.632 174.700 -0.044 0.000 1.053 41 T CA 0.794 62.876 62.100 -0.031 0.000 1.037 41 T CB -0.276 68.592 68.868 0.001 0.000 1.123 41 T HN 0.826 nan 8.240 nan 0.000 0.520 42 G N 0.642 109.424 108.800 -0.030 0.000 2.611 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.301 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.301 42 G C -0.433 174.425 174.900 -0.069 0.000 1.233 42 G CA 0.947 46.027 45.100 -0.033 0.000 0.993 42 G HN 0.988 nan 8.290 nan 0.000 0.553 43 Q N -0.714 119.041 119.800 -0.076 0.000 2.456 43 Q HA 0.631 4.971 4.340 -0.000 0.000 0.283 43 Q C -0.115 175.805 176.000 -0.133 0.000 1.084 43 Q CA -0.101 55.628 55.803 -0.123 0.000 0.801 43 Q CB 2.356 31.049 28.738 -0.074 0.000 1.434 43 Q HN 2.337 nan 8.270 nan 0.000 0.419 44 G N 0.585 109.248 108.800 -0.228 0.000 2.435 44 G HA2 0.201 4.161 3.960 -0.000 0.000 0.603 44 G HA3 0.201 4.161 3.960 -0.000 0.000 0.603 44 G C -1.912 172.814 174.900 -0.291 0.000 1.496 44 G CA -1.047 43.972 45.100 -0.136 0.000 0.896 44 G HN 0.260 nan 8.290 nan 0.000 0.657 45 F N 1.056 121.030 119.950 0.040 0.000 2.482 45 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 45 F C 0.480 176.357 175.800 0.127 0.000 1.115 45 F CA -0.511 57.538 58.000 0.081 0.000 0.955 45 F CB 2.434 41.472 39.000 0.063 0.000 1.136 45 F HN 0.618 nan 8.300 nan 0.000 0.452 46 E N 2.616 123.021 120.200 0.342 0.000 2.316 46 E HA 0.153 4.503 4.350 -0.000 0.000 0.254 46 E C -1.525 175.305 176.600 0.383 0.000 0.902 46 E CA -0.990 55.620 56.400 0.350 0.000 0.801 46 E CB 0.972 30.868 29.700 0.327 0.000 1.270 46 E HN 0.609 nan 8.360 nan 0.000 0.414 47 W N 5.816 127.244 121.300 0.213 0.000 2.417 47 W HA 0.072 4.732 4.660 -0.000 0.000 0.332 47 W C -0.161 176.443 176.519 0.143 0.000 1.413 47 W CA 0.096 57.551 57.345 0.183 0.000 1.299 47 W CB 0.441 30.010 29.460 0.183 0.000 1.304 47 W HN 0.720 nan 8.180 nan 0.000 0.565 48 I N 5.676 125.894 120.570 -0.587 0.000 3.645 48 I HA 0.314 4.484 4.170 -0.000 0.000 0.300 48 I C 1.363 176.913 176.117 -0.945 0.000 1.260 48 I CA 0.671 61.429 61.300 -0.904 0.000 1.365 48 I CB -0.642 36.814 38.000 -0.906 0.000 1.077 48 I HN 0.615 nan 8.210 nan 0.000 0.439 49 G N 1.204 109.063 108.800 -1.568 0.000 2.350 49 G HA2 0.132 4.092 3.960 -0.000 0.000 0.304 49 G HA3 0.132 4.092 3.960 -0.000 0.000 0.304 49 G C -1.719 173.011 174.900 -0.284 0.000 1.421 49 G CA -0.710 43.666 45.100 -1.207 0.000 0.934 49 G HN 0.050 nan 8.290 nan 0.000 0.632 50 E N -0.257 120.007 120.200 0.107 0.000 2.263 50 E HA 0.560 4.910 4.350 -0.000 0.000 0.268 50 E C -1.350 175.299 176.600 0.082 0.000 0.884 50 E CA -0.893 55.638 56.400 0.219 0.000 0.766 50 E CB 1.914 31.781 29.700 0.278 0.000 1.196 50 E HN 0.575 nan 8.360 nan 0.000 0.416 51 I N 5.369 126.016 120.570 0.128 0.000 2.465 51 I HA 0.310 4.479 4.170 -0.000 0.000 0.291 51 I C -1.799 174.457 176.117 0.232 0.000 1.014 51 I CA -0.710 60.667 61.300 0.130 0.000 1.093 51 I CB 1.305 39.363 38.000 0.098 0.000 1.267 51 I HN 0.710 nan 8.210 nan 0.000 0.431 52 Y N 10.947 131.337 120.300 0.151 0.000 2.535 52 Y HA 0.417 4.967 4.550 -0.000 0.000 0.349 52 Y C -1.609 174.270 175.900 -0.034 0.000 0.992 52 Y CA -2.255 55.919 58.100 0.124 0.000 1.248 52 Y CB 0.661 39.226 38.460 0.175 0.000 1.124 52 Y HN 0.446 nan 8.280 nan 0.000 0.520 53 P HA -0.229 nan 4.420 nan 0.000 0.216 53 P C 1.471 178.477 177.300 -0.489 0.000 1.154 53 P CA 2.369 65.156 63.100 -0.523 0.000 0.865 53 P CB 0.108 31.194 31.700 -1.024 0.000 0.789 54 G N -0.469 107.774 108.800 -0.928 0.000 2.446 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 54 G C 1.866 176.670 174.900 -0.160 0.000 1.168 54 G CA 1.403 46.156 45.100 -0.578 0.000 0.771 54 G HN 0.477 nan 8.290 nan 0.000 0.551 55 S N -1.065 114.669 115.700 0.057 0.000 2.339 55 S HA 0.440 4.910 4.470 -0.000 0.000 0.189 55 S C 1.767 176.438 174.600 0.118 0.000 0.966 55 S CA 1.759 60.078 58.200 0.198 0.000 0.925 55 S CB 0.035 63.440 63.200 0.342 0.000 0.890 55 S HN 1.168 nan 8.310 nan 0.000 0.539 56 G N 0.350 109.244 108.800 0.158 0.000 3.942 56 G HA2 0.015 3.975 3.960 -0.000 0.000 0.219 56 G HA3 0.015 3.975 3.960 -0.000 0.000 0.219 56 G C -0.502 174.475 174.900 0.128 0.000 0.869 56 G CA -0.386 44.781 45.100 0.111 0.000 0.851 56 G HN 0.480 nan 8.290 nan 0.000 0.560 57 N N 0.928 119.727 118.700 0.165 0.000 2.301 57 N HA 0.314 5.054 4.740 -0.000 0.000 0.267 57 N C -0.159 175.421 175.510 0.117 0.000 1.304 57 N CA 0.952 54.087 53.050 0.141 0.000 0.851 57 N CB 0.349 38.927 38.487 0.151 0.000 1.070 57 N HN 0.326 nan 8.380 nan 0.000 0.483 58 I N 1.808 122.405 120.570 0.046 0.000 2.595 58 I HA 0.155 4.324 4.170 -0.000 0.000 0.275 58 I C -0.715 175.299 176.117 -0.172 0.000 1.092 58 I CA -0.670 60.563 61.300 -0.112 0.000 1.145 58 I CB 0.870 38.736 38.000 -0.223 0.000 1.276 58 I HN 0.268 nan 8.210 nan 0.000 0.497 59 D N 6.030 126.400 120.400 -0.049 0.000 2.352 59 D HA 0.185 4.825 4.640 -0.000 0.000 0.245 59 D C -0.287 176.039 176.300 0.043 0.000 1.224 59 D CA 0.191 54.241 54.000 0.083 0.000 0.879 59 D CB 0.757 41.669 40.800 0.187 0.000 1.057 59 D HN 0.247 nan 8.370 nan 0.000 0.491 60 Y N 1.055 121.413 120.300 0.096 0.000 2.298 60 Y HA 0.053 4.603 4.550 -0.000 0.000 0.329 60 Y C 1.456 177.358 175.900 0.004 0.000 1.293 60 Y CA -0.587 57.491 58.100 -0.038 0.000 1.388 60 Y CB 0.677 39.138 38.460 0.002 0.000 1.309 60 Y HN 0.234 nan 8.280 nan 0.000 0.544 61 N N 1.643 120.359 118.700 0.026 0.000 2.434 61 N HA 0.026 4.766 4.740 -0.000 0.000 0.272 61 N C 0.442 176.100 175.510 0.247 0.000 1.040 61 N CA 0.090 53.262 53.050 0.204 0.000 0.956 61 N CB 0.834 39.410 38.487 0.148 0.000 1.108 61 N HN 0.822 nan 8.380 nan 0.000 0.481 62 E N 3.233 123.565 120.200 0.220 0.000 2.110 62 E HA -0.349 4.001 4.350 -0.000 0.000 0.225 62 E C 1.485 178.123 176.600 0.064 0.000 1.063 62 E CA 2.154 58.631 56.400 0.127 0.000 0.906 62 E CB -0.021 29.741 29.700 0.103 0.000 0.795 62 E HN 0.658 nan 8.360 nan 0.000 0.479 63 R N -0.264 120.245 120.500 0.015 0.000 2.196 63 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 63 R C 2.166 178.316 176.300 -0.250 0.000 1.121 63 R CA 2.274 58.263 56.100 -0.185 0.000 0.930 63 R CB -0.757 29.331 30.300 -0.354 0.000 0.890 63 R HN 0.215 nan 8.270 nan 0.000 0.435 64 F N 1.352 121.314 119.950 0.020 0.000 2.769 64 F HA 0.131 4.658 4.527 -0.000 0.000 0.304 64 F C 1.990 177.752 175.800 -0.064 0.000 1.158 64 F CA -0.026 57.973 58.000 -0.002 0.000 1.398 64 F CB -0.349 38.664 39.000 0.021 0.000 1.094 64 F HN 0.047 nan 8.300 nan 0.000 0.553 65 K N 1.548 121.985 120.400 0.061 0.000 2.001 65 K HA -0.297 4.023 4.320 -0.000 0.000 0.223 65 K C 1.737 178.197 176.600 -0.232 0.000 1.055 65 K CA 2.640 58.876 56.287 -0.084 0.000 0.965 65 K CB -0.312 32.171 32.500 -0.028 0.000 0.730 65 K HN 0.354 nan 8.250 nan 0.000 0.449 66 D N -0.452 119.871 120.400 -0.128 0.000 2.289 66 D HA -0.109 4.531 4.640 -0.000 0.000 0.207 66 D C 1.747 177.990 176.300 -0.094 0.000 0.966 66 D CA 0.839 54.763 54.000 -0.128 0.000 0.868 66 D CB -0.085 40.668 40.800 -0.078 0.000 0.943 66 D HN 0.170 nan 8.370 nan 0.000 0.514 67 K N 0.956 121.334 120.400 -0.037 0.000 2.025 67 K HA 0.125 4.445 4.320 -0.000 0.000 0.207 67 K C 0.401 177.015 176.600 0.024 0.000 1.049 67 K CA 1.202 57.504 56.287 0.024 0.000 0.933 67 K CB -0.152 32.413 32.500 0.108 0.000 0.714 67 K HN 0.188 nan 8.250 nan 0.000 0.438 68 A N -0.343 122.496 122.820 0.032 0.000 2.380 68 A HA 0.599 4.918 4.320 -0.000 0.000 0.315 68 A C -1.058 176.510 177.584 -0.026 0.000 1.101 68 A CA -0.395 51.651 52.037 0.014 0.000 0.771 68 A CB 1.388 20.422 19.000 0.057 0.000 1.287 68 A HN 0.313 nan 8.150 nan 0.000 0.436 69 T N 0.607 115.190 114.554 0.048 0.000 2.965 69 T HA 0.572 4.921 4.350 -0.000 0.000 0.306 69 T C -0.322 174.496 174.700 0.197 0.000 0.991 69 T CA -0.481 61.735 62.100 0.194 0.000 1.001 69 T CB 0.013 68.904 68.868 0.038 0.000 0.984 69 T HN 0.496 nan 8.240 nan 0.000 0.446 70 L N 2.561 123.950 121.223 0.276 0.000 2.464 70 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 70 L C 0.805 177.734 176.870 0.099 0.000 1.199 70 L CA -0.359 54.502 54.840 0.034 0.000 0.818 70 L CB 0.934 42.946 42.059 -0.078 0.000 1.102 70 L HN 0.918 nan 8.230 nan 0.000 0.473 71 T N 0.249 114.885 114.554 0.137 0.000 3.087 71 T HA 0.620 4.969 4.350 -0.000 0.000 0.351 71 T C -1.484 173.399 174.700 0.306 0.000 1.520 71 T CA -0.259 61.947 62.100 0.177 0.000 1.111 71 T CB 1.423 70.361 68.868 0.116 0.000 1.353 71 T HN 0.841 nan 8.240 nan 0.000 0.481 72 A N 2.417 125.405 122.820 0.279 0.000 2.350 72 A HA 0.831 5.150 4.320 -0.000 0.000 0.318 72 A C -1.002 176.802 177.584 0.366 0.000 1.132 72 A CA -0.626 51.649 52.037 0.397 0.000 0.811 72 A CB 1.815 20.991 19.000 0.294 0.000 1.313 72 A HN 0.820 nan 8.150 nan 0.000 0.454 73 D N -0.050 120.607 120.400 0.429 0.000 2.375 73 D HA 0.344 4.984 4.640 -0.000 0.000 0.259 73 D C 0.729 177.113 176.300 0.141 0.000 1.235 73 D CA -0.292 53.850 54.000 0.237 0.000 0.924 73 D CB 0.682 41.625 40.800 0.238 0.000 1.143 73 D HN 0.481 nan 8.370 nan 0.000 0.529 74 K N 0.427 120.934 120.400 0.179 0.000 2.107 74 K HA -0.219 4.101 4.320 -0.000 0.000 0.211 74 K C 1.719 178.331 176.600 0.019 0.000 1.049 74 K CA 1.311 57.686 56.287 0.145 0.000 0.927 74 K CB -0.054 32.503 32.500 0.095 0.000 0.714 74 K HN 0.267 nan 8.250 nan 0.000 0.452 75 S N 0.522 116.220 115.700 -0.004 0.000 2.331 75 S HA -0.119 4.351 4.470 -0.000 0.000 0.208 75 S C 2.011 176.554 174.600 -0.094 0.000 1.032 75 S CA 1.572 59.750 58.200 -0.037 0.000 0.991 75 S CB -0.354 62.836 63.200 -0.016 0.000 0.980 75 S HN 0.237 nan 8.310 nan 0.000 0.433 76 S N 1.149 116.800 115.700 -0.082 0.000 2.441 76 S HA -0.095 4.375 4.470 -0.000 0.000 0.242 76 S C 0.954 175.393 174.600 -0.268 0.000 1.018 76 S CA 1.103 59.235 58.200 -0.114 0.000 0.988 76 S CB -0.711 62.471 63.200 -0.029 0.000 0.778 76 S HN 0.794 nan 8.310 nan 0.000 0.498 77 S N 0.896 116.324 115.700 -0.453 0.000 3.706 77 S HA -0.166 4.304 4.470 -0.000 0.000 0.363 77 S C 0.044 173.951 174.600 -1.155 0.000 0.999 77 S CA 0.780 58.384 58.200 -0.994 0.000 1.143 77 S CB -1.670 61.194 63.200 -0.560 0.000 0.902 77 S HN 0.944 nan 8.310 nan 0.000 0.476 78 T N -1.361 112.679 114.554 -0.858 0.000 2.903 78 T HA 0.868 5.218 4.350 -0.000 0.000 0.299 78 T C -0.427 174.202 174.700 -0.118 0.000 1.093 78 T CA -0.035 61.798 62.100 -0.445 0.000 1.002 78 T CB 2.005 70.707 68.868 -0.276 0.000 1.127 78 T HN 1.183 nan 8.240 nan 0.000 0.488 79 A N 1.286 124.142 122.820 0.060 0.000 2.387 79 A HA 0.937 5.257 4.320 -0.000 0.000 0.303 79 A C -1.766 175.819 177.584 0.001 0.000 1.145 79 A CA -0.946 51.297 52.037 0.344 0.000 0.801 79 A CB 1.042 20.418 19.000 0.628 0.000 1.342 79 A HN 0.840 nan 8.150 nan 0.000 0.440 80 Y N -1.206 119.270 120.300 0.293 0.000 2.638 80 Y HA 0.758 5.308 4.550 -0.000 0.000 0.339 80 Y C -0.192 175.494 175.900 -0.356 0.000 1.084 80 Y CA -0.856 57.257 58.100 0.022 0.000 1.068 80 Y CB 2.206 40.660 38.460 -0.009 0.000 1.294 80 Y HN 0.733 nan 8.280 nan 0.000 0.480 81 M N 1.896 121.243 119.600 -0.422 0.000 2.238 81 M HA 0.399 4.879 4.480 -0.000 0.000 0.278 81 M C -1.963 174.154 176.300 -0.305 0.000 1.040 81 M CA -0.705 54.235 55.300 -0.600 0.000 0.969 81 M CB 1.822 33.674 32.600 -1.246 0.000 1.694 81 M HN 0.713 nan 8.290 nan 0.000 0.472 82 Q N 3.943 123.640 119.800 -0.171 0.000 2.360 82 Q HA 0.482 4.822 4.340 -0.000 0.000 0.254 82 Q C -1.960 173.979 176.000 -0.102 0.000 0.975 82 Q CA -0.242 55.495 55.803 -0.110 0.000 0.912 82 Q CB 1.056 29.756 28.738 -0.062 0.000 1.212 82 Q HN 0.727 nan 8.270 nan 0.000 0.452 83 L N 3.654 124.809 121.223 -0.114 0.000 2.301 83 L HA 0.506 4.846 4.340 -0.000 0.000 0.278 83 L C -0.777 176.064 176.870 -0.049 0.000 1.022 83 L CA 0.211 55.004 54.840 -0.079 0.000 0.854 83 L CB 0.918 42.893 42.059 -0.140 0.000 1.226 83 L HN 0.607 nan 8.230 nan 0.000 0.429 84 S N 1.474 117.159 115.700 -0.026 0.000 2.646 84 S HA 0.422 4.891 4.470 -0.000 0.000 0.276 84 S C 0.423 175.020 174.600 -0.005 0.000 1.222 84 S CA -0.057 58.131 58.200 -0.020 0.000 1.014 84 S CB 1.164 64.349 63.200 -0.025 0.000 0.991 84 S HN 0.809 nan 8.310 nan 0.000 0.533 85 S N 0.325 116.021 115.700 -0.005 0.000 3.447 85 S HA -0.179 4.291 4.470 -0.000 0.000 0.371 85 S C 0.007 174.615 174.600 0.014 0.000 0.951 85 S CA 0.086 58.287 58.200 0.003 0.000 1.269 85 S CB -2.225 60.976 63.200 0.001 0.000 0.919 85 S HN 0.564 nan 8.310 nan 0.000 0.516 86 L N 0.709 121.941 121.223 0.015 0.000 2.506 86 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 86 L C 1.065 177.958 176.870 0.039 0.000 1.228 86 L CA 0.597 55.455 54.840 0.030 0.000 0.850 86 L CB 0.343 42.413 42.059 0.019 0.000 1.110 86 L HN 0.654 nan 8.230 nan 0.000 0.496 87 T N -0.295 114.292 114.554 0.055 0.000 2.887 87 T HA 0.212 4.562 4.350 -0.000 0.000 0.292 87 T C 0.970 175.712 174.700 0.069 0.000 1.087 87 T CA -0.396 61.736 62.100 0.053 0.000 1.009 87 T CB 1.836 70.731 68.868 0.045 0.000 1.203 87 T HN 0.621 nan 8.240 nan 0.000 0.518 88 S N 1.037 116.775 115.700 0.063 0.000 2.420 88 S HA -0.142 4.328 4.470 -0.000 0.000 0.237 88 S C 1.460 176.108 174.600 0.080 0.000 1.023 88 S CA 1.869 60.113 58.200 0.073 0.000 0.991 88 S CB -0.303 62.934 63.200 0.062 0.000 0.792 88 S HN 0.815 nan 8.310 nan 0.000 0.488 89 E N 0.345 120.590 120.200 0.076 0.000 2.479 89 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 89 E C 0.362 177.035 176.600 0.121 0.000 1.049 89 E CA 0.105 56.555 56.400 0.082 0.000 0.870 89 E CB 0.017 29.752 29.700 0.059 0.000 0.944 89 E HN 0.326 nan 8.360 nan 0.000 0.492 90 D N 1.390 121.877 120.400 0.145 0.000 2.348 90 D HA 0.040 4.680 4.640 -0.000 0.000 0.211 90 D C -0.007 176.467 176.300 0.290 0.000 0.998 90 D CA 0.235 54.374 54.000 0.232 0.000 0.873 90 D CB 0.427 41.341 40.800 0.190 0.000 0.925 90 D HN 0.009 nan 8.370 nan 0.000 0.524 91 S N 0.531 116.347 115.700 0.194 0.000 2.549 91 S HA 0.479 4.949 4.470 -0.000 0.000 0.283 91 S C 0.361 175.074 174.600 0.188 0.000 1.320 91 S CA -0.234 58.077 58.200 0.185 0.000 1.058 91 S CB 1.596 64.867 63.200 0.119 0.000 0.882 91 S HN 0.393 nan 8.310 nan 0.000 0.498 92 A N 2.278 125.230 122.820 0.220 0.000 2.323 92 A HA 0.433 4.753 4.320 -0.000 0.000 0.293 92 A C -1.426 176.231 177.584 0.122 0.000 0.991 92 A CA -0.826 51.266 52.037 0.093 0.000 0.559 92 A CB 0.059 19.039 19.000 -0.032 0.000 1.486 92 A HN 0.581 nan 8.150 nan 0.000 0.577 93 V N 0.886 120.777 119.914 -0.038 0.000 2.465 93 V HA 0.491 4.611 4.120 -0.000 0.000 0.279 93 V C -1.066 174.910 176.094 -0.197 0.000 1.045 93 V CA 0.068 62.306 62.300 -0.102 0.000 0.938 93 V CB 0.727 32.401 31.823 -0.248 0.000 0.986 93 V HN 0.638 nan 8.190 nan 0.000 0.467 94 Y N 4.564 124.757 120.300 -0.179 0.000 2.331 94 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 94 Y C -0.155 175.701 175.900 -0.074 0.000 0.976 94 Y CA -0.824 57.282 58.100 0.010 0.000 1.137 94 Y CB 1.153 39.695 38.460 0.137 0.000 1.172 94 Y HN 0.488 nan 8.280 nan 0.000 0.478 95 F N 2.104 122.260 119.950 0.343 0.000 2.399 95 F HA 0.442 4.969 4.527 -0.000 0.000 0.334 95 F C 0.088 175.907 175.800 0.031 0.000 1.097 95 F CA -0.782 57.384 58.000 0.277 0.000 1.076 95 F CB 1.161 40.469 39.000 0.514 0.000 1.162 95 F HN 0.418 nan 8.300 nan 0.000 0.495 96 c N 6.654 125.223 118.600 -0.053 0.000 2.301 96 c HA 0.777 5.347 4.570 -0.000 0.000 0.313 96 c C -0.281 173.619 174.090 -0.317 0.000 1.121 96 c CA -0.580 55.344 56.329 -0.674 0.000 1.507 96 c CB -1.519 40.353 42.510 -1.064 0.000 1.975 96 c HN 0.648 nan 8.230 nan 0.000 0.425 97 V N 3.998 123.711 119.914 -0.335 0.000 3.109 97 V HA 0.615 4.735 4.120 -0.000 0.000 0.317 97 V C 0.421 176.346 176.094 -0.282 0.000 1.074 97 V CA -0.893 61.194 62.300 -0.355 0.000 1.033 97 V CB 1.179 32.619 31.823 -0.639 0.000 1.111 97 V HN 0.803 nan 8.190 nan 0.000 0.458 98 R N 1.079 121.419 120.500 -0.266 0.000 3.256 98 R HA 0.468 4.807 4.340 -0.000 0.000 0.263 98 R C 0.846 176.975 176.300 -0.286 0.000 1.388 98 R CA 0.513 56.469 56.100 -0.241 0.000 1.580 98 R CB -0.070 30.005 30.300 -0.375 0.000 1.255 98 R HN 1.522 nan 8.270 nan 0.000 0.640 99 G N 3.055 111.661 108.800 -0.323 0.000 2.273 99 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 99 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 99 G C 0.192 174.762 174.900 -0.550 0.000 1.047 99 G CA 0.209 44.996 45.100 -0.521 0.000 0.869 99 G HN 0.686 nan 8.290 nan 0.000 0.502 100 F N -3.718 115.974 119.950 -0.431 0.000 2.748 100 F HA -0.282 4.245 4.527 -0.000 0.000 0.370 100 F C 2.049 177.624 175.800 -0.374 0.000 0.620 100 F CA 1.211 58.890 58.000 -0.535 0.000 1.233 100 F CB -1.739 37.066 39.000 -0.325 0.000 1.708 100 F HN 0.790 nan 8.300 nan 0.000 0.298 101 G N -1.435 107.276 108.800 -0.147 0.000 2.551 101 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 101 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 101 G C 0.001 174.880 174.900 -0.035 0.000 1.250 101 G CA 0.886 45.935 45.100 -0.084 0.000 0.825 101 G HN 0.385 nan 8.290 nan 0.000 0.549 102 Y N 0.069 120.230 120.300 -0.232 0.000 2.328 102 Y HA 0.544 5.094 4.550 -0.000 0.000 0.337 102 Y C -0.833 174.994 175.900 -0.122 0.000 1.008 102 Y CA -1.962 56.062 58.100 -0.126 0.000 1.129 102 Y CB 0.895 39.225 38.460 -0.216 0.000 1.185 102 Y HN 0.199 nan 8.280 nan 0.000 0.476 103 W N 4.024 124.992 121.300 -0.553 0.000 2.332 103 W HA 0.600 5.260 4.660 -0.000 0.000 0.351 103 W C 0.676 176.977 176.519 -0.364 0.000 1.195 103 W CA 0.054 57.191 57.345 -0.346 0.000 1.334 103 W CB 0.738 30.006 29.460 -0.320 0.000 1.206 103 W HN 0.785 nan 8.180 nan 0.000 0.637 104 G N 0.002 108.924 108.800 0.204 0.000 2.494 104 G HA2 0.158 4.118 3.960 -0.000 0.000 0.270 104 G HA3 0.158 4.118 3.960 -0.000 0.000 0.270 104 G C 0.189 175.216 174.900 0.211 0.000 1.423 104 G CA -0.213 44.991 45.100 0.174 0.000 1.055 104 G HN 0.563 nan 8.290 nan 0.000 0.536 105 Q N -1.099 118.800 119.800 0.165 0.000 2.042 105 Q HA 0.406 4.746 4.340 -0.000 0.000 0.194 105 Q C 0.955 177.026 176.000 0.119 0.000 0.978 105 Q CA 0.955 56.837 55.803 0.133 0.000 0.828 105 Q CB 0.255 29.042 28.738 0.082 0.000 0.901 105 Q HN 0.880 nan 8.270 nan 0.000 0.461 106 G N -0.725 108.071 108.800 -0.008 0.000 2.321 106 G HA2 0.117 4.077 3.960 -0.000 0.000 0.339 106 G HA3 0.117 4.077 3.960 -0.000 0.000 0.339 106 G C -1.241 173.587 174.900 -0.120 0.000 1.518 106 G CA -0.821 44.126 45.100 -0.254 0.000 0.994 106 G HN 0.003 nan 8.290 nan 0.000 0.668 107 T N 0.986 115.468 114.554 -0.119 0.000 3.008 107 T HA 0.457 4.807 4.350 -0.000 0.000 0.328 107 T C 0.293 174.994 174.700 0.001 0.000 1.020 107 T CA -0.339 61.754 62.100 -0.013 0.000 1.043 107 T CB 1.306 70.210 68.868 0.061 0.000 1.010 107 T HN 0.720 nan 8.240 nan 0.000 0.466 108 T N 3.976 118.515 114.554 -0.024 0.000 4.647 108 T HA 0.101 4.451 4.350 -0.000 0.000 0.224 108 T C 0.647 175.351 174.700 0.006 0.000 0.928 108 T CA -0.516 61.574 62.100 -0.016 0.000 0.969 108 T CB -0.850 67.990 68.868 -0.047 0.000 1.425 108 T HN 0.370 nan 8.240 nan 0.000 1.045 109 L N 2.851 124.106 121.223 0.053 0.000 2.525 109 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 109 L C 0.394 177.291 176.870 0.045 0.000 1.218 109 L CA 0.710 55.561 54.840 0.018 0.000 0.878 109 L CB 0.308 42.328 42.059 -0.066 0.000 1.127 109 L HN 0.352 nan 8.230 nan 0.000 0.492 110 T N 4.696 119.257 114.554 0.013 0.000 3.011 110 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 110 T C -1.046 173.687 174.700 0.054 0.000 0.997 110 T CA -0.659 61.456 62.100 0.025 0.000 1.007 110 T CB 0.710 69.543 68.868 -0.059 0.000 1.017 110 T HN 0.427 nan 8.240 nan 0.000 0.443 111 V N 4.784 124.746 119.914 0.081 0.000 2.368 111 V HA 0.692 4.812 4.120 -0.000 0.000 0.266 111 V C 0.484 176.652 176.094 0.124 0.000 1.045 111 V CA -0.233 62.118 62.300 0.086 0.000 0.899 111 V CB 0.615 32.484 31.823 0.077 0.000 1.006 111 V HN 0.982 nan 8.190 nan 0.000 0.470 112 S N 2.916 118.706 115.700 0.151 0.000 2.570 112 S HA 0.434 4.904 4.470 -0.000 0.000 0.270 112 S C 0.753 175.438 174.600 0.141 0.000 1.149 112 S CA -0.250 58.065 58.200 0.193 0.000 0.837 112 S CB 2.382 65.819 63.200 0.396 0.000 1.124 112 S HN 0.569 nan 8.310 nan 0.000 0.465 113 S N 1.241 116.998 115.700 0.094 0.000 2.478 113 S HA 0.326 4.796 4.470 -0.000 0.000 0.222 113 S C 0.947 175.555 174.600 0.013 0.000 1.008 113 S CA 0.384 58.610 58.200 0.044 0.000 0.928 113 S CB -0.209 63.003 63.200 0.019 0.000 0.781 113 S HN 0.955 nan 8.310 nan 0.000 0.518 114 A N 2.712 125.523 122.820 -0.015 0.000 2.507 114 A HA 0.216 4.536 4.320 -0.000 0.000 0.235 114 A C 0.372 177.896 177.584 -0.099 0.000 1.070 114 A CA -0.004 51.914 52.037 -0.198 0.000 0.768 114 A CB 0.033 18.612 19.000 -0.701 0.000 1.011 114 A HN 0.517 nan 8.150 nan 0.000 0.502 115 K N 1.140 121.443 120.400 -0.162 0.000 2.159 115 K HA 0.523 4.843 4.320 -0.000 0.000 0.266 115 K C -0.565 176.032 176.600 -0.005 0.000 0.975 115 K CA -0.472 55.791 56.287 -0.040 0.000 0.865 115 K CB 0.961 33.437 32.500 -0.042 0.000 1.087 115 K HN 0.435 nan 8.250 nan 0.000 0.446 116 T N 2.274 116.911 114.554 0.139 0.000 2.930 116 T HA 0.148 4.498 4.350 -0.000 0.000 0.306 116 T C -0.180 174.631 174.700 0.186 0.000 1.045 116 T CA -0.103 62.153 62.100 0.259 0.000 1.134 116 T CB 0.440 69.434 68.868 0.211 0.000 0.961 116 T HN 0.785 nan 8.240 nan 0.000 0.545 117 T N 1.454 116.180 114.554 0.286 0.000 3.143 117 T HA 0.457 4.807 4.350 -0.000 0.000 0.312 117 T C -3.125 171.789 174.700 0.356 0.000 0.986 117 T CA -1.735 60.500 62.100 0.225 0.000 1.024 117 T CB 1.811 70.761 68.868 0.136 0.000 1.030 117 T HN 0.255 nan 8.240 nan 0.000 0.448 118 P HA 0.259 nan 4.420 nan 0.000 0.272 118 P C -2.180 175.281 177.300 0.269 0.000 1.230 118 P CA -1.091 62.245 63.100 0.394 0.000 0.788 118 P CB 0.003 31.834 31.700 0.219 0.000 0.949 119 P HA 0.002 nan 4.420 nan 0.000 0.293 119 P C -0.383 176.932 177.300 0.025 0.000 1.285 119 P CA 0.120 63.313 63.100 0.155 0.000 0.775 119 P CB 0.225 31.945 31.700 0.033 0.000 1.351 120 S N -1.189 114.460 115.700 -0.084 0.000 2.592 120 S HA 0.200 4.670 4.470 -0.000 0.000 0.151 120 S C -0.630 173.621 174.600 -0.582 0.000 1.280 120 S CA -0.577 57.408 58.200 -0.357 0.000 1.187 120 S CB -0.094 62.865 63.200 -0.401 0.000 1.471 120 S HN 0.185 nan 8.310 nan 0.000 0.409 121 V N 3.556 123.254 119.914 -0.360 0.000 2.458 121 V HA 0.168 4.288 4.120 -0.000 0.000 0.287 121 V C -0.539 175.342 176.094 -0.354 0.000 1.009 121 V CA 0.361 62.499 62.300 -0.270 0.000 1.091 121 V CB -0.905 30.818 31.823 -0.166 0.000 0.960 121 V HN 0.610 nan 8.190 nan 0.000 0.476 122 Y N 6.422 126.735 120.300 0.022 0.000 2.429 122 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 122 Y C -2.187 173.726 175.900 0.022 0.000 1.004 122 Y CA -2.857 55.256 58.100 0.022 0.000 1.075 122 Y CB 2.453 40.930 38.460 0.029 0.000 1.214 122 Y HN 0.419 nan 8.280 nan 0.000 0.455 123 P HA 0.331 nan 4.420 nan 0.000 0.299 123 P C -1.487 175.885 177.300 0.120 0.000 1.323 123 P CA -0.503 62.668 63.100 0.119 0.000 0.896 123 P CB 1.997 33.748 31.700 0.086 0.000 1.081 124 L N 2.486 123.773 121.223 0.107 0.000 2.280 124 L HA 0.677 5.017 4.340 -0.000 0.000 0.287 124 L C 0.575 177.465 176.870 0.033 0.000 1.023 124 L CA -0.897 53.986 54.840 0.071 0.000 0.819 124 L CB 0.343 42.438 42.059 0.060 0.000 1.212 124 L HN 0.446 nan 8.230 nan 0.000 0.420 125 A N 5.910 128.756 122.820 0.043 0.000 2.356 125 A HA 0.944 5.264 4.320 -0.000 0.000 0.323 125 A C -2.341 175.272 177.584 0.048 0.000 1.119 125 A CA -1.400 50.653 52.037 0.026 0.000 0.790 125 A CB 0.811 19.925 19.000 0.190 0.000 1.273 125 A HN 0.577 nan 8.150 nan 0.000 0.452 126 P HA -0.003 nan 4.420 nan 0.000 0.261 126 P C 1.040 178.394 177.300 0.091 0.000 1.173 126 P CA 0.899 64.043 63.100 0.073 0.000 0.760 126 P CB 0.462 32.236 31.700 0.123 0.000 0.783 127 G N 3.524 112.358 108.800 0.056 0.000 2.844 127 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.211 127 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.211 127 G C 0.532 175.464 174.900 0.054 0.000 1.368 127 G CA 0.972 46.102 45.100 0.049 0.000 0.815 127 G HN 0.681 nan 8.290 nan 0.000 0.649 128 S N -0.587 115.140 115.700 0.046 0.000 2.912 128 S HA 0.564 5.033 4.470 -0.000 0.000 0.184 128 S C 0.784 175.413 174.600 0.048 0.000 1.390 128 S CA 0.566 58.791 58.200 0.042 0.000 1.088 128 S CB 0.579 63.796 63.200 0.029 0.000 1.284 128 S HN 1.758 nan 8.310 nan 0.000 0.502 129 A N 0.578 123.436 122.820 0.064 0.000 2.642 129 A HA -0.115 4.205 4.320 -0.000 0.000 0.307 129 A C 1.012 178.632 177.584 0.059 0.000 1.512 129 A CA 0.702 52.779 52.037 0.067 0.000 0.861 129 A CB -2.116 16.912 19.000 0.047 0.000 0.991 129 A HN 1.956 nan 8.150 nan 0.000 0.449 130 A N 0.344 123.200 122.820 0.060 0.000 2.785 130 A HA 0.389 4.709 4.320 -0.000 0.000 0.294 130 A C 0.882 178.499 177.584 0.055 0.000 1.597 130 A CA 0.478 52.543 52.037 0.047 0.000 1.283 130 A CB -0.061 18.962 19.000 0.039 0.000 1.088 130 A HN 0.742 nan 8.150 nan 0.000 0.568 131 Q N 3.061 122.892 119.800 0.050 0.000 3.004 131 Q HA 0.026 4.366 4.340 -0.000 0.000 0.256 131 Q C 0.082 176.106 176.000 0.040 0.000 1.387 131 Q CA 0.633 56.467 55.803 0.052 0.000 0.962 131 Q CB -0.300 28.464 28.738 0.044 0.000 1.676 131 Q HN 0.678 nan 8.270 nan 0.000 0.568 132 T N 0.150 114.727 114.554 0.039 0.000 3.255 132 T HA 0.433 4.783 4.350 -0.000 0.000 0.243 132 T C -0.325 174.391 174.700 0.027 0.000 1.057 132 T CA -0.541 61.576 62.100 0.028 0.000 1.121 132 T CB -0.198 68.683 68.868 0.023 0.000 1.104 132 T HN 0.564 nan 8.240 nan 0.000 0.571 133 N N -0.937 117.782 118.700 0.031 0.000 3.951 133 N HA 0.092 4.832 4.740 -0.000 0.000 0.222 133 N C 0.079 175.609 175.510 0.033 0.000 1.352 133 N CA -0.236 52.831 53.050 0.028 0.000 0.852 133 N CB 0.947 39.450 38.487 0.027 0.000 1.444 133 N HN 0.012 nan 8.380 nan 0.000 0.473 134 S N 0.034 115.751 115.700 0.028 0.000 2.558 134 S HA 0.420 4.890 4.470 -0.000 0.000 0.217 134 S C 0.189 174.810 174.600 0.036 0.000 0.975 134 S CA 0.894 59.111 58.200 0.029 0.000 0.912 134 S CB -0.104 63.109 63.200 0.022 0.000 0.776 134 S HN 0.593 nan 8.310 nan 0.000 0.526 135 A N -0.152 122.689 122.820 0.036 0.000 2.475 135 A HA 0.849 5.169 4.320 -0.000 0.000 0.281 135 A C -1.269 176.341 177.584 0.044 0.000 1.263 135 A CA -0.630 51.430 52.037 0.038 0.000 0.776 135 A CB 1.480 20.491 19.000 0.019 0.000 1.347 135 A HN 0.373 nan 8.150 nan 0.000 0.443 136 V N -0.111 119.821 119.914 0.030 0.000 3.012 136 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 136 V C -0.709 175.346 176.094 -0.066 0.000 1.166 136 V CA -0.006 62.300 62.300 0.009 0.000 0.974 136 V CB 2.300 34.162 31.823 0.065 0.000 1.040 136 V HN 1.336 nan 8.190 nan 0.000 0.428 137 T N 1.797 116.293 114.554 -0.097 0.000 2.930 137 T HA 0.779 5.128 4.350 -0.000 0.000 0.313 137 T C -0.810 173.784 174.700 -0.176 0.000 1.019 137 T CA -0.521 61.499 62.100 -0.134 0.000 1.004 137 T CB 0.530 69.352 68.868 -0.078 0.000 0.987 137 T HN 0.558 nan 8.240 nan 0.000 0.456 138 L N 1.514 122.580 121.223 -0.262 0.000 2.335 138 L HA 1.089 5.429 4.340 -0.000 0.000 0.268 138 L C 0.511 177.329 176.870 -0.086 0.000 1.016 138 L CA -1.223 53.483 54.840 -0.224 0.000 0.805 138 L CB 1.199 43.001 42.059 -0.427 0.000 1.311 138 L HN 0.851 nan 8.230 nan 0.000 0.456 139 G N -1.304 107.570 108.800 0.123 0.000 2.608 139 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 139 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 139 G C -1.787 173.359 174.900 0.411 0.000 1.425 139 G CA -0.309 44.994 45.100 0.338 0.000 0.787 139 G HN 1.078 nan 8.290 nan 0.000 0.484 140 c N 1.277 120.161 118.600 0.473 0.000 2.478 140 c HA 0.709 5.279 4.570 -0.000 0.000 0.334 140 c C -0.081 174.121 174.090 0.188 0.000 1.106 140 c CA -1.294 55.163 56.329 0.214 0.000 1.363 140 c CB 0.161 42.660 42.510 -0.018 0.000 1.941 140 c HN 1.053 nan 8.230 nan 0.000 0.436 141 L N 6.229 127.551 121.223 0.164 0.000 2.360 141 L HA 0.640 4.980 4.340 -0.000 0.000 0.276 141 L C 0.020 176.972 176.870 0.137 0.000 1.121 141 L CA 0.570 55.504 54.840 0.157 0.000 0.845 141 L CB 1.238 43.386 42.059 0.148 0.000 1.143 141 L HN 0.912 nan 8.230 nan 0.000 0.452 142 V N 5.348 125.341 119.914 0.133 0.000 2.334 142 V HA 0.436 4.556 4.120 -0.000 0.000 0.267 142 V C -0.061 176.146 176.094 0.188 0.000 1.040 142 V CA -0.677 61.688 62.300 0.107 0.000 0.866 142 V CB 0.924 32.805 31.823 0.096 0.000 1.019 142 V HN 1.010 nan 8.190 nan 0.000 0.468 143 K N 5.177 125.664 120.400 0.144 0.000 2.123 143 K HA 0.689 5.009 4.320 -0.000 0.000 0.259 143 K C 0.490 177.176 176.600 0.144 0.000 0.960 143 K CA 0.055 56.441 56.287 0.166 0.000 0.872 143 K CB 1.354 33.998 32.500 0.239 0.000 1.079 143 K HN 1.688 nan 8.250 nan 0.000 0.440 144 G N 3.640 112.481 108.800 0.068 0.000 2.292 144 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.221 144 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.221 144 G C -0.950 174.017 174.900 0.113 0.000 0.657 144 G CA 1.040 46.155 45.100 0.026 0.000 1.036 144 G HN 0.683 nan 8.290 nan 0.000 0.309 145 Y N 0.171 120.536 120.300 0.107 0.000 2.689 145 Y HA 0.893 5.443 4.550 -0.000 0.000 0.333 145 Y C -0.778 175.298 175.900 0.294 0.000 1.190 145 Y CA -2.867 55.291 58.100 0.098 0.000 1.063 145 Y CB 1.124 39.480 38.460 -0.174 0.000 1.294 145 Y HN 1.290 nan 8.280 nan 0.000 0.466 146 F N 1.416 121.645 119.950 0.465 0.000 2.780 146 F HA 0.538 5.065 4.527 -0.000 0.000 0.320 146 F C -3.154 172.968 175.800 0.536 0.000 1.118 146 F CA -1.600 56.675 58.000 0.460 0.000 0.964 146 F CB 1.177 40.325 39.000 0.247 0.000 1.249 146 F HN 0.490 nan 8.300 nan 0.000 0.455 147 P HA 0.189 nan 4.420 nan 0.000 0.329 147 P C -0.739 176.541 177.300 -0.033 0.000 1.319 147 P CA 0.088 62.743 63.100 -0.740 0.000 0.742 147 P CB 0.801 32.043 31.700 -0.764 0.000 1.564 148 E N -0.098 119.986 120.200 -0.193 0.000 2.314 148 E HA 0.345 4.695 4.350 -0.000 0.000 0.262 148 E C -1.832 174.740 176.600 -0.046 0.000 1.093 148 E CA -1.484 54.831 56.400 -0.143 0.000 0.908 148 E CB 0.190 29.690 29.700 -0.334 0.000 1.091 148 E HN 0.396 nan 8.360 nan 0.000 0.425 149 P HA 0.375 nan 4.420 nan 0.000 0.319 149 P C -1.065 176.148 177.300 -0.144 0.000 1.291 149 P CA -0.577 62.473 63.100 -0.083 0.000 0.817 149 P CB 1.344 33.004 31.700 -0.067 0.000 1.349 150 V N -4.276 115.521 119.914 -0.195 0.000 2.559 150 V HA 0.387 4.507 4.120 -0.000 0.000 0.289 150 V C -0.423 175.590 176.094 -0.135 0.000 1.036 150 V CA -0.486 61.651 62.300 -0.273 0.000 0.887 150 V CB 0.431 31.863 31.823 -0.653 0.000 1.022 150 V HN 0.397 nan 8.190 nan 0.000 0.442 151 T N 4.189 118.694 114.554 -0.082 0.000 2.916 151 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 151 T C 0.069 174.747 174.700 -0.037 0.000 1.025 151 T CA 0.104 62.180 62.100 -0.040 0.000 1.142 151 T CB 1.217 70.071 68.868 -0.025 0.000 0.947 151 T HN 0.896 nan 8.240 nan 0.000 0.544 152 V N 3.557 123.475 119.914 0.006 0.000 2.439 152 V HA 0.372 4.492 4.120 -0.000 0.000 0.277 152 V C 0.346 176.501 176.094 0.102 0.000 1.008 152 V CA -0.847 61.473 62.300 0.033 0.000 0.846 152 V CB 1.342 33.213 31.823 0.081 0.000 1.031 152 V HN 1.041 nan 8.190 nan 0.000 0.441 153 T N 2.739 117.326 114.554 0.056 0.000 2.936 153 T HA 0.695 5.045 4.350 -0.000 0.000 0.282 153 T C -1.390 173.371 174.700 0.101 0.000 1.003 153 T CA -0.238 61.936 62.100 0.123 0.000 1.005 153 T CB 1.410 70.315 68.868 0.062 0.000 1.097 153 T HN 0.430 nan 8.240 nan 0.000 0.532 154 W N 1.874 123.170 121.300 -0.007 0.000 2.702 154 W HA 0.508 5.168 4.660 -0.000 0.000 0.331 154 W C 0.352 176.873 176.519 0.003 0.000 1.049 154 W CA -0.459 56.885 57.345 -0.002 0.000 1.230 154 W CB 0.715 30.171 29.460 -0.007 0.000 1.408 154 W HN 0.899 nan 8.180 nan 0.000 0.492 155 N N 1.548 120.330 118.700 0.138 0.000 2.754 155 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 155 N C 0.003 175.548 175.510 0.059 0.000 1.093 155 N CA 1.499 54.611 53.050 0.103 0.000 0.699 155 N CB -1.380 37.196 38.487 0.148 0.000 1.016 155 N HN 0.441 nan 8.380 nan 0.000 0.552 156 S N -2.234 113.479 115.700 0.023 0.000 3.706 156 S HA -0.078 4.392 4.470 -0.000 0.000 0.363 156 S C 1.462 176.081 174.600 0.032 0.000 0.999 156 S CA 1.571 59.779 58.200 0.013 0.000 1.143 156 S CB -1.615 61.589 63.200 0.007 0.000 0.902 156 S HN 1.587 nan 8.310 nan 0.000 0.476 157 G N -0.553 108.279 108.800 0.053 0.000 2.347 157 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.247 157 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.247 157 G C 1.101 176.036 174.900 0.058 0.000 1.037 157 G CA 0.914 46.047 45.100 0.054 0.000 0.622 157 G HN 0.875 nan 8.290 nan 0.000 0.521 158 S N 0.114 115.851 115.700 0.060 0.000 2.392 158 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 158 S C 1.179 175.817 174.600 0.063 0.000 1.041 158 S CA 1.349 59.583 58.200 0.057 0.000 1.100 158 S CB -0.223 63.014 63.200 0.062 0.000 1.029 158 S HN 0.494 nan 8.310 nan 0.000 0.424 159 L N 1.240 122.519 121.223 0.093 0.000 2.453 159 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 159 L C 1.122 178.020 176.870 0.046 0.000 1.182 159 L CA 0.554 55.441 54.840 0.078 0.000 0.858 159 L CB 1.167 43.298 42.059 0.120 0.000 1.120 159 L HN 0.411 nan 8.230 nan 0.000 0.474 160 S N -0.711 114.985 115.700 -0.006 0.000 3.552 160 S HA 0.090 4.560 4.470 -0.000 0.000 0.251 160 S C 0.724 175.266 174.600 -0.096 0.000 1.119 160 S CA 0.171 58.345 58.200 -0.042 0.000 0.830 160 S CB -0.170 63.014 63.200 -0.026 0.000 0.946 160 S HN 0.434 nan 8.310 nan 0.000 0.470 161 S N 1.741 117.394 115.700 -0.077 0.000 2.519 161 S HA 0.446 4.916 4.470 -0.000 0.000 0.310 161 S C 1.018 175.540 174.600 -0.131 0.000 1.201 161 S CA 0.902 59.046 58.200 -0.094 0.000 1.179 161 S CB -0.944 62.222 63.200 -0.056 0.000 1.104 161 S HN 1.837 nan 8.310 nan 0.000 0.527 162 G N 2.828 111.505 108.800 -0.206 0.000 2.145 162 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.176 162 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.176 162 G C -0.180 174.490 174.900 -0.385 0.000 1.013 162 G CA -0.090 44.859 45.100 -0.251 0.000 0.689 162 G HN 1.147 nan 8.290 nan 0.000 0.506 163 V N 1.323 120.946 119.914 -0.486 0.000 2.409 163 V HA 0.783 4.903 4.120 -0.000 0.000 0.291 163 V C -0.173 175.592 176.094 -0.548 0.000 1.020 163 V CA -0.885 61.111 62.300 -0.507 0.000 0.848 163 V CB 1.045 32.599 31.823 -0.448 0.000 0.990 163 V HN 0.405 nan 8.190 nan 0.000 0.430 164 H N 2.950 121.894 119.070 -0.210 0.000 2.529 164 H HA 0.773 5.328 4.556 -0.000 0.000 0.348 164 H C -0.342 174.926 175.328 -0.100 0.000 1.152 164 H CA -0.520 55.408 56.048 -0.199 0.000 1.202 164 H CB 1.966 31.585 29.762 -0.239 0.000 1.562 164 H HN 0.599 nan 8.280 nan 0.000 0.515 165 T N 3.052 117.575 114.554 -0.052 0.000 2.937 165 T HA 0.328 4.678 4.350 -0.000 0.000 0.297 165 T C -0.939 173.744 174.700 -0.029 0.000 0.991 165 T CA -0.738 61.429 62.100 0.112 0.000 0.990 165 T CB 0.302 69.236 68.868 0.110 0.000 0.991 165 T HN 0.216 nan 8.240 nan 0.000 0.440 166 F N 3.970 123.969 119.950 0.082 0.000 2.379 166 F HA 0.452 4.978 4.527 -0.000 0.000 0.332 166 F C -1.626 174.214 175.800 0.066 0.000 1.096 166 F CA -2.816 55.222 58.000 0.063 0.000 1.105 166 F CB 0.157 39.189 39.000 0.053 0.000 1.189 166 F HN 0.277 nan 8.300 nan 0.000 0.515 167 P HA 0.071 nan 4.420 nan 0.000 0.263 167 P C -0.714 176.679 177.300 0.155 0.000 1.195 167 P CA -0.149 63.028 63.100 0.128 0.000 0.762 167 P CB 0.433 32.182 31.700 0.083 0.000 0.799 168 A N 4.309 127.209 122.820 0.132 0.000 2.553 168 A HA 0.168 4.488 4.320 -0.000 0.000 0.258 168 A C 0.460 178.169 177.584 0.208 0.000 1.069 168 A CA 0.021 52.158 52.037 0.168 0.000 0.767 168 A CB -0.448 18.610 19.000 0.096 0.000 0.997 168 A HN 0.433 nan 8.150 nan 0.000 0.512 169 V N 4.232 124.269 119.914 0.205 0.000 2.716 169 V HA 0.329 4.449 4.120 -0.000 0.000 0.304 169 V C 0.485 176.674 176.094 0.158 0.000 1.053 169 V CA -0.656 61.745 62.300 0.169 0.000 0.984 169 V CB 1.471 33.349 31.823 0.092 0.000 1.021 169 V HN 0.874 nan 8.190 nan 0.000 0.467 170 L N 2.619 123.879 121.223 0.062 0.000 2.488 170 L HA 0.598 4.938 4.340 -0.000 0.000 0.249 170 L C -0.174 176.617 176.870 -0.132 0.000 1.151 170 L CA 0.160 54.880 54.840 -0.200 0.000 0.806 170 L CB 1.067 42.959 42.059 -0.278 0.000 1.261 170 L HN 0.861 nan 8.230 nan 0.000 0.484 171 Q N 0.528 120.221 119.800 -0.178 0.000 3.067 171 Q HA 0.206 4.546 4.340 -0.000 0.000 0.196 171 Q C -1.122 174.806 176.000 -0.121 0.000 0.878 171 Q CA 0.093 55.831 55.803 -0.108 0.000 1.278 171 Q CB 0.456 29.151 28.738 -0.073 0.000 1.633 171 Q HN 0.709 nan 8.270 nan 0.000 0.621 172 S N 3.429 119.069 115.700 -0.100 0.000 3.667 172 S HA -0.166 4.304 4.470 -0.000 0.000 0.405 172 S C 0.050 174.575 174.600 -0.125 0.000 0.913 172 S CA 1.307 59.451 58.200 -0.093 0.000 1.288 172 S CB -1.021 62.137 63.200 -0.071 0.000 0.905 172 S HN 1.048 nan 8.310 nan 0.000 0.550 173 D N -0.269 120.043 120.400 -0.145 0.000 2.701 173 D HA -0.193 4.446 4.640 -0.000 0.000 0.235 173 D C -0.480 175.685 176.300 -0.224 0.000 1.155 173 D CA 1.221 55.116 54.000 -0.174 0.000 0.649 173 D CB -0.718 39.989 40.800 -0.155 0.000 1.050 173 D HN 0.538 nan 8.370 nan 0.000 0.425 174 L N 0.842 121.902 121.223 -0.273 0.000 2.611 174 L HA 0.268 4.607 4.340 -0.000 0.000 0.260 174 L C -0.759 175.859 176.870 -0.419 0.000 0.924 174 L CA -0.638 54.048 54.840 -0.257 0.000 0.901 174 L CB 1.262 43.232 42.059 -0.148 0.000 1.369 174 L HN -0.113 nan 8.230 nan 0.000 0.415 175 Y N 1.787 121.913 120.300 -0.290 0.000 2.336 175 Y HA 0.525 5.075 4.550 -0.000 0.000 0.331 175 Y C 0.809 176.338 175.900 -0.618 0.000 1.211 175 Y CA 0.215 57.970 58.100 -0.575 0.000 1.346 175 Y CB 1.357 39.184 38.460 -1.056 0.000 1.271 175 Y HN 0.440 nan 8.280 nan 0.000 0.538 176 T N 4.808 119.285 114.554 -0.129 0.000 2.952 176 T HA 0.681 5.031 4.350 -0.000 0.000 0.305 176 T C -1.417 173.359 174.700 0.126 0.000 1.064 176 T CA -0.714 61.390 62.100 0.007 0.000 1.008 176 T CB 1.380 70.260 68.868 0.019 0.000 1.078 176 T HN 0.496 nan 8.240 nan 0.000 0.459 177 L N -0.196 121.148 121.223 0.202 0.000 2.765 177 L HA 1.029 5.369 4.340 -0.000 0.000 0.263 177 L C -1.147 175.839 176.870 0.193 0.000 1.068 177 L CA -0.870 54.096 54.840 0.211 0.000 0.903 177 L CB 1.558 43.778 42.059 0.268 0.000 1.512 177 L HN 0.746 nan 8.230 nan 0.000 0.404 178 S N -0.814 115.010 115.700 0.207 0.000 2.543 178 S HA 0.785 5.255 4.470 -0.000 0.000 0.274 178 S C -1.121 173.674 174.600 0.326 0.000 1.149 178 S CA -0.215 58.108 58.200 0.205 0.000 0.866 178 S CB 1.172 64.428 63.200 0.093 0.000 1.111 178 S HN 1.236 nan 8.310 nan 0.000 0.457 179 S N 1.483 117.402 115.700 0.366 0.000 2.519 179 S HA 0.780 5.250 4.470 -0.000 0.000 0.309 179 S C -0.260 174.553 174.600 0.354 0.000 1.100 179 S CA -0.289 58.174 58.200 0.438 0.000 1.059 179 S CB 0.848 64.388 63.200 0.566 0.000 1.008 179 S HN 1.305 nan 8.310 nan 0.000 0.478 180 S N 3.196 119.009 115.700 0.189 0.000 2.681 180 S HA 0.890 5.359 4.470 -0.000 0.000 0.299 180 S C -0.579 173.813 174.600 -0.348 0.000 1.113 180 S CA -0.738 57.449 58.200 -0.021 0.000 1.013 180 S CB 1.632 64.874 63.200 0.070 0.000 1.076 180 S HN 0.939 nan 8.310 nan 0.000 0.534 181 V N 0.764 120.389 119.914 -0.482 0.000 2.969 181 V HA 0.633 4.753 4.120 -0.000 0.000 0.304 181 V C -1.139 174.764 176.094 -0.319 0.000 1.192 181 V CA -0.275 61.679 62.300 -0.576 0.000 0.962 181 V CB 2.394 33.524 31.823 -1.156 0.000 1.045 181 V HN 1.181 nan 8.190 nan 0.000 0.428 182 T N 5.266 119.694 114.554 -0.209 0.000 2.855 182 T HA 0.829 5.179 4.350 -0.000 0.000 0.281 182 T C -0.517 174.124 174.700 -0.098 0.000 1.007 182 T CA -0.291 61.739 62.100 -0.117 0.000 1.009 182 T CB 1.518 70.358 68.868 -0.047 0.000 0.983 182 T HN 1.255 nan 8.240 nan 0.000 0.455 183 V N -0.015 119.870 119.914 -0.048 0.000 3.226 183 V HA 0.774 4.894 4.120 -0.000 0.000 0.304 183 V C -3.303 172.813 176.094 0.038 0.000 1.336 183 V CA -3.149 59.153 62.300 0.002 0.000 1.066 183 V CB 1.593 33.440 31.823 0.040 0.000 1.087 183 V HN 0.517 nan 8.190 nan 0.000 0.451 184 P HA 0.327 nan 4.420 nan 0.000 0.281 184 P C 0.823 178.183 177.300 0.100 0.000 1.252 184 P CA 0.124 63.261 63.100 0.063 0.000 0.778 184 P CB 1.237 32.969 31.700 0.052 0.000 0.895 185 S N 0.687 116.446 115.700 0.098 0.000 2.440 185 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 185 S C 1.310 175.978 174.600 0.113 0.000 1.014 185 S CA 1.250 59.529 58.200 0.133 0.000 0.980 185 S CB -1.105 62.157 63.200 0.104 0.000 0.775 185 S HN 0.424 nan 8.310 nan 0.000 0.499 186 S N 1.378 117.127 115.700 0.080 0.000 2.727 186 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 186 S C 1.434 176.073 174.600 0.066 0.000 0.963 186 S CA 0.815 59.050 58.200 0.058 0.000 0.950 186 S CB -0.561 62.665 63.200 0.043 0.000 0.779 186 S HN 0.915 nan 8.310 nan 0.000 0.532 187 T N -3.542 111.075 114.554 0.104 0.000 3.449 187 T HA 0.062 4.412 4.350 -0.000 0.000 0.268 187 T C 1.173 175.970 174.700 0.162 0.000 0.996 187 T CA -0.026 62.142 62.100 0.114 0.000 1.125 187 T CB -0.644 68.295 68.868 0.117 0.000 1.172 187 T HN 0.350 nan 8.240 nan 0.000 0.430 188 W N 5.260 126.583 121.300 0.039 0.000 2.208 188 W HA -0.104 4.556 4.660 -0.000 0.000 0.329 188 W C -1.230 175.317 176.519 0.047 0.000 1.277 188 W CA 2.863 60.239 57.345 0.052 0.000 1.134 188 W CB -1.685 27.811 29.460 0.060 0.000 1.128 188 W HN 0.247 nan 8.180 nan 0.000 0.477 189 P HA -0.191 nan 4.420 nan 0.000 0.219 189 P C 1.475 178.525 177.300 -0.417 0.000 1.144 189 P CA 2.715 65.214 63.100 -1.001 0.000 0.806 189 P CB -0.234 30.984 31.700 -0.802 0.000 0.771 190 S N -0.294 115.282 115.700 -0.206 0.000 2.325 190 S HA -0.064 4.406 4.470 -0.000 0.000 0.214 190 S C 1.053 175.617 174.600 -0.060 0.000 1.031 190 S CA 0.561 58.703 58.200 -0.096 0.000 0.972 190 S CB -0.462 62.719 63.200 -0.032 0.000 0.908 190 S HN 0.274 nan 8.310 nan 0.000 0.453 191 E N 1.290 121.489 120.200 -0.002 0.000 2.204 191 E HA 0.298 4.648 4.350 -0.000 0.000 0.276 191 E C -0.351 176.302 176.600 0.088 0.000 0.974 191 E CA -0.290 56.135 56.400 0.041 0.000 0.815 191 E CB 1.143 30.884 29.700 0.068 0.000 1.119 191 E HN 0.113 nan 8.360 nan 0.000 0.393 192 T N 1.894 116.496 114.554 0.081 0.000 2.939 192 T HA 0.116 4.466 4.350 -0.000 0.000 0.319 192 T C -0.612 174.209 174.700 0.202 0.000 1.082 192 T CA -0.102 62.071 62.100 0.121 0.000 1.133 192 T CB 0.186 69.101 68.868 0.078 0.000 1.019 192 T HN 0.199 nan 8.240 nan 0.000 0.548 193 V N 4.815 124.887 119.914 0.264 0.000 2.559 193 V HA 0.439 4.559 4.120 -0.000 0.000 0.289 193 V C 0.193 176.390 176.094 0.170 0.000 1.036 193 V CA -0.899 61.568 62.300 0.279 0.000 0.887 193 V CB 1.590 33.661 31.823 0.414 0.000 1.022 193 V HN 1.089 nan 8.190 nan 0.000 0.442 194 T N 3.455 118.046 114.554 0.062 0.000 2.950 194 T HA 0.654 5.003 4.350 -0.000 0.000 0.288 194 T C -0.485 174.001 174.700 -0.357 0.000 1.035 194 T CA -0.356 61.685 62.100 -0.098 0.000 1.028 194 T CB 1.476 70.303 68.868 -0.069 0.000 1.109 194 T HN 1.092 nan 8.240 nan 0.000 0.514 195 c N 3.783 122.035 118.600 -0.579 0.000 2.397 195 c HA 0.809 5.378 4.570 -0.000 0.000 0.325 195 c C -0.569 173.204 174.090 -0.529 0.000 1.201 195 c CA -1.024 54.690 56.329 -1.024 0.000 1.377 195 c CB -0.803 40.789 42.510 -1.531 0.000 2.038 195 c HN 0.913 nan 8.230 nan 0.000 0.457 196 N N 2.195 120.656 118.700 -0.398 0.000 2.495 196 N HA 0.812 5.552 4.740 -0.000 0.000 0.280 196 N C -0.896 174.507 175.510 -0.178 0.000 1.168 196 N CA -0.542 52.380 53.050 -0.212 0.000 0.978 196 N CB 1.579 39.992 38.487 -0.124 0.000 1.191 196 N HN 0.688 nan 8.380 nan 0.000 0.497 197 V N -0.750 119.088 119.914 -0.126 0.000 2.969 197 V HA 0.835 4.955 4.120 -0.000 0.000 0.304 197 V C -1.087 174.957 176.094 -0.084 0.000 1.192 197 V CA -0.980 61.256 62.300 -0.107 0.000 0.962 197 V CB 1.752 33.503 31.823 -0.119 0.000 1.045 197 V HN 0.867 nan 8.190 nan 0.000 0.428 198 A N 1.687 124.458 122.820 -0.082 0.000 2.398 198 A HA 0.784 5.104 4.320 -0.000 0.000 0.301 198 A C -1.011 176.551 177.584 -0.037 0.000 1.041 198 A CA -0.450 51.556 52.037 -0.051 0.000 0.711 198 A CB 1.181 20.158 19.000 -0.038 0.000 1.240 198 A HN 1.085 nan 8.150 nan 0.000 0.420 199 H N 4.162 123.147 119.070 -0.141 0.000 2.541 199 H HA 0.294 4.850 4.556 -0.000 0.000 0.246 199 H C -2.275 173.005 175.328 -0.082 0.000 1.341 199 H CA -2.151 53.801 56.048 -0.160 0.000 1.469 199 H CB 1.302 30.962 29.762 -0.171 0.000 1.472 199 H HN 0.389 nan 8.280 nan 0.000 0.503 200 P HA -0.236 nan 4.420 nan 0.000 0.216 200 P C 1.499 178.704 177.300 -0.158 0.000 1.157 200 P CA 2.235 65.293 63.100 -0.070 0.000 0.880 200 P CB 0.137 31.823 31.700 -0.023 0.000 0.791 201 A N -0.546 122.158 122.820 -0.193 0.000 2.148 201 A HA -0.210 4.110 4.320 -0.000 0.000 0.222 201 A C 1.960 179.358 177.584 -0.311 0.000 1.161 201 A CA 2.381 54.289 52.037 -0.214 0.000 0.662 201 A CB -1.253 17.697 19.000 -0.085 0.000 0.799 201 A HN 0.403 nan 8.150 nan 0.000 0.466 202 S N -3.351 112.057 115.700 -0.486 0.000 2.733 202 S HA 0.325 4.795 4.470 -0.000 0.000 0.247 202 S C 0.363 174.859 174.600 -0.173 0.000 1.043 202 S CA 0.700 58.720 58.200 -0.301 0.000 1.066 202 S CB -0.265 62.727 63.200 -0.347 0.000 1.045 202 S HN 0.778 nan 8.310 nan 0.000 0.586 203 S N 1.236 116.841 115.700 -0.158 0.000 3.436 203 S HA -0.113 4.357 4.470 -0.000 0.000 0.393 203 S C -0.334 174.226 174.600 -0.066 0.000 0.914 203 S CA 0.880 59.029 58.200 -0.084 0.000 1.317 203 S CB -1.873 61.294 63.200 -0.056 0.000 0.920 203 S HN 0.737 nan 8.310 nan 0.000 0.564 204 T N 2.292 116.810 114.554 -0.061 0.000 2.930 204 T HA 0.419 4.769 4.350 -0.000 0.000 0.313 204 T C -0.237 174.455 174.700 -0.014 0.000 1.019 204 T CA -0.612 61.474 62.100 -0.024 0.000 1.004 204 T CB 1.302 70.173 68.868 0.005 0.000 0.987 204 T HN 0.447 nan 8.240 nan 0.000 0.456 205 K N 2.933 123.319 120.400 -0.023 0.000 2.164 205 K HA 0.806 5.126 4.320 -0.000 0.000 0.258 205 K C -1.123 175.454 176.600 -0.038 0.000 0.951 205 K CA -0.679 55.589 56.287 -0.031 0.000 0.844 205 K CB 1.050 33.533 32.500 -0.030 0.000 1.099 205 K HN 0.395 nan 8.250 nan 0.000 0.435 206 V N 1.203 121.084 119.914 -0.055 0.000 2.932 206 V HA 0.403 4.523 4.120 -0.000 0.000 0.307 206 V C -1.272 174.768 176.094 -0.089 0.000 1.147 206 V CA -1.153 61.107 62.300 -0.066 0.000 0.951 206 V CB 1.999 33.779 31.823 -0.072 0.000 1.031 206 V HN 0.808 nan 8.190 nan 0.000 0.426 207 D N 2.127 122.477 120.400 -0.084 0.000 2.342 207 D HA 0.683 5.323 4.640 -0.000 0.000 0.243 207 D C -0.861 175.376 176.300 -0.105 0.000 1.019 207 D CA -0.622 53.316 54.000 -0.103 0.000 0.864 207 D CB 2.996 43.753 40.800 -0.072 0.000 1.315 207 D HN 0.506 nan 8.370 nan 0.000 0.468 208 K N 1.414 121.730 120.400 -0.139 0.000 2.790 208 K HA 0.148 4.468 4.320 -0.000 0.000 0.253 208 K C -0.646 175.893 176.600 -0.101 0.000 1.082 208 K CA -0.461 55.760 56.287 -0.109 0.000 1.067 208 K CB 1.121 33.548 32.500 -0.123 0.000 1.284 208 K HN 0.183 nan 8.250 nan 0.000 0.529 209 K N 2.246 122.623 120.400 -0.037 0.000 2.397 209 K HA 0.185 4.505 4.320 -0.000 0.000 0.265 209 K C -0.367 176.274 176.600 0.068 0.000 0.982 209 K CA 0.173 56.471 56.287 0.019 0.000 0.931 209 K CB 0.464 32.989 32.500 0.042 0.000 0.943 209 K HN 0.526 nan 8.250 nan 0.000 0.501 210 I N 3.973 124.645 120.570 0.170 0.000 2.460 210 I HA 0.104 4.274 4.170 -0.000 0.000 0.277 210 I C -0.593 175.769 176.117 0.409 0.000 1.057 210 I CA -0.867 60.597 61.300 0.274 0.000 1.179 210 I CB 1.404 39.579 38.000 0.293 0.000 1.329 210 I HN 0.259 nan 8.210 nan 0.000 0.478 211 V N 8.840 128.906 119.914 0.254 0.000 2.655 211 V HA 0.045 4.165 4.120 -0.000 0.000 0.300 211 V C -0.764 175.500 176.094 0.283 0.000 1.044 211 V CA -0.830 61.582 62.300 0.187 0.000 1.095 211 V CB 0.449 32.336 31.823 0.106 0.000 0.952 211 V HN 0.582 nan 8.190 nan 0.000 0.485 212 P HA -0.170 nan 4.420 nan 0.000 0.212 212 P C 0.395 177.855 177.300 0.266 0.000 0.886 212 P CA 1.406 64.572 63.100 0.109 0.000 1.017 212 P CB 0.341 31.911 31.700 -0.216 0.000 0.686 213 R N -2.239 118.337 120.500 0.128 0.000 2.756 213 R HA 0.143 4.482 4.340 -0.000 0.000 0.273 213 R C -0.013 176.327 176.300 0.067 0.000 1.030 213 R CA -0.561 55.610 56.100 0.119 0.000 0.887 213 R CB -0.329 30.048 30.300 0.130 0.000 1.274 213 R HN -0.078 nan 8.270 nan 0.000 0.461 214 D N 0.300 120.734 120.400 0.057 0.000 2.400 214 D HA 0.053 4.693 4.640 -0.000 0.000 0.242 214 D C 0.648 176.965 176.300 0.028 0.000 1.077 214 D CA 0.571 54.594 54.000 0.038 0.000 0.943 214 D CB -0.271 40.549 40.800 0.033 0.000 0.882 214 D HN 0.495 nan 8.370 nan 0.000 0.529 215 C N -1.686 117.631 119.300 0.029 0.000 5.863 215 C HA -0.250 4.210 4.460 -0.000 0.000 0.326 215 C C 2.472 177.474 174.990 0.019 0.000 2.414 215 C CA 0.874 59.902 59.018 0.018 0.000 2.178 215 C CB -1.550 26.195 27.740 0.008 0.000 3.209 215 C HN 0.592 nan 8.230 nan 0.000 0.277 216 G N -2.284 106.529 108.800 0.021 0.000 2.441 216 G HA2 0.134 4.094 3.960 -0.000 0.000 0.212 216 G HA3 0.134 4.094 3.960 -0.000 0.000 0.212 216 G C 0.848 175.761 174.900 0.022 0.000 1.164 216 G CA 1.084 46.195 45.100 0.018 0.000 0.811 216 G HN 0.771 nan 8.290 nan 0.000 0.535 217 C N 0.000 119.317 119.300 0.028 0.000 2.653 217 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 217 C CA 0.000 59.037 59.018 0.031 0.000 1.963 217 C CB 0.000 27.763 27.740 0.038 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568