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 3h89_1_D DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESXXXXXN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.052 19.000 0.086 0.000 0.831 2 P HA 0.345 nan 4.420 nan 0.000 0.270 2 P C 0.535 177.937 177.300 0.169 0.000 1.227 2 P CA -0.476 62.675 63.100 0.086 0.000 0.788 2 P CB 0.459 32.162 31.700 0.004 0.000 0.926 3 R N -0.391 120.178 120.500 0.114 0.000 2.275 3 R HA 0.177 4.517 4.340 -0.000 0.000 0.199 3 R C 0.003 176.479 176.300 0.294 0.000 0.989 3 R CA 0.626 56.811 56.100 0.142 0.000 1.016 3 R CB -0.042 30.305 30.300 0.079 0.000 0.918 3 R HN 0.402 nan 8.270 nan 0.000 0.473 4 S N -0.722 115.034 115.700 0.093 0.000 2.547 4 S HA 0.506 4.976 4.470 -0.000 0.000 0.270 4 S C -1.263 173.001 174.600 -0.560 0.000 1.150 4 S CA -0.635 57.441 58.200 -0.207 0.000 0.850 4 S CB 2.924 66.064 63.200 -0.100 0.000 1.118 4 S HN -0.142 nan 8.310 nan 0.000 0.461 5 V N 1.968 121.362 119.914 -0.866 0.000 2.969 5 V HA 0.640 4.760 4.120 -0.000 0.000 0.304 5 V C -1.680 174.017 176.094 -0.662 0.000 1.192 5 V CA -0.615 61.171 62.300 -0.857 0.000 0.962 5 V CB 2.274 33.448 31.823 -1.082 0.000 1.045 5 V HN 0.914 nan 8.190 nan 0.000 0.428 6 D N 2.190 122.205 120.400 -0.642 0.000 2.319 6 D HA 0.252 4.892 4.640 -0.000 0.000 0.237 6 D C -0.016 176.050 176.300 -0.390 0.000 1.353 6 D CA -0.405 53.360 54.000 -0.393 0.000 0.992 6 D CB 1.000 41.663 40.800 -0.229 0.000 1.368 6 D HN 0.522 nan 8.370 nan 0.000 0.564 7 W N 2.399 123.629 121.300 -0.116 0.000 2.721 7 W HA 0.027 4.687 4.660 -0.000 0.000 0.245 7 W C 2.104 178.609 176.519 -0.023 0.000 1.276 7 W CA -0.119 57.128 57.345 -0.163 0.000 1.342 7 W CB 0.275 29.586 29.460 -0.248 0.000 1.135 7 W HN 0.239 nan 8.180 nan 0.000 0.654 8 R N 0.435 121.024 120.500 0.149 0.000 2.115 8 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 8 R C 1.664 178.006 176.300 0.069 0.000 1.100 8 R CA 1.267 57.431 56.100 0.106 0.000 0.980 8 R CB -0.402 29.921 30.300 0.038 0.000 0.875 8 R HN 0.324 nan 8.270 nan 0.000 0.445 9 E N 0.609 120.823 120.200 0.024 0.000 2.171 9 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 9 E C 0.962 177.618 176.600 0.092 0.000 0.997 9 E CA 0.992 57.400 56.400 0.013 0.000 0.810 9 E CB 0.203 29.867 29.700 -0.059 0.000 0.738 9 E HN 0.081 nan 8.360 nan 0.000 0.467 10 K N -0.751 119.771 120.400 0.203 0.000 2.399 10 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 10 K C 0.600 177.389 176.600 0.316 0.000 1.023 10 K CA 0.486 56.988 56.287 0.358 0.000 1.127 10 K CB 0.999 33.849 32.500 0.584 0.000 0.856 10 K HN 0.202 nan 8.250 nan 0.000 0.514 11 G N 1.465 110.311 108.800 0.076 0.000 2.198 11 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.257 11 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.257 11 G C 0.339 174.749 174.900 -0.816 0.000 1.042 11 G CA 0.099 45.029 45.100 -0.283 0.000 0.791 11 G HN 0.315 nan 8.290 nan 0.000 0.502 12 Y N -0.824 119.200 120.300 -0.461 0.000 2.523 12 Y HA 0.352 4.902 4.550 -0.000 0.000 0.279 12 Y C 1.534 177.333 175.900 -0.168 0.000 1.139 12 Y CA 0.608 58.495 58.100 -0.355 0.000 1.296 12 Y CB 0.762 39.240 38.460 0.031 0.000 1.045 12 Y HN 0.242 nan 8.280 nan 0.000 0.538 13 V N 0.753 120.693 119.914 0.043 0.000 2.495 13 V HA 0.310 4.430 4.120 -0.000 0.000 0.298 13 V C 0.236 176.360 176.094 0.050 0.000 1.031 13 V CA -1.136 61.218 62.300 0.090 0.000 0.871 13 V CB 1.317 33.256 31.823 0.193 0.000 0.988 13 V HN 0.179 nan 8.190 nan 0.000 0.432 14 T N 3.218 117.805 114.554 0.055 0.000 2.849 14 T HA 0.521 4.871 4.350 -0.000 0.000 0.284 14 T C -2.393 172.359 174.700 0.087 0.000 1.004 14 T CA -1.665 60.465 62.100 0.050 0.000 1.021 14 T CB 1.033 69.926 68.868 0.042 0.000 1.013 14 T HN 0.456 nan 8.240 nan 0.000 0.527 15 P HA 0.153 nan 4.420 nan 0.000 0.269 15 P C -0.398 176.957 177.300 0.093 0.000 1.211 15 P CA -0.529 62.631 63.100 0.100 0.000 0.781 15 P CB 0.209 31.956 31.700 0.079 0.000 0.877 16 V N 2.482 122.457 119.914 0.100 0.000 2.655 16 V HA -0.004 4.116 4.120 -0.000 0.000 0.300 16 V C 0.847 176.965 176.094 0.039 0.000 1.044 16 V CA 0.698 63.023 62.300 0.043 0.000 1.095 16 V CB -0.208 31.645 31.823 0.051 0.000 0.952 16 V HN 0.472 nan 8.190 nan 0.000 0.485 17 K N 3.389 123.795 120.400 0.010 0.000 2.245 17 K HA 0.492 4.812 4.320 -0.000 0.000 0.234 17 K C -0.478 176.043 176.600 -0.131 0.000 1.021 17 K CA -1.004 55.286 56.287 0.004 0.000 0.898 17 K CB 1.069 33.654 32.500 0.143 0.000 1.163 17 K HN 0.531 nan 8.250 nan 0.000 0.459 18 N N 1.721 120.308 118.700 -0.187 0.000 2.461 18 N HA 0.014 4.754 4.740 -0.000 0.000 0.284 18 N C 0.046 175.298 175.510 -0.430 0.000 1.049 18 N CA -0.234 52.671 53.050 -0.241 0.000 0.889 18 N CB 1.602 40.054 38.487 -0.059 0.000 1.365 18 N HN 0.673 nan 8.380 nan 0.000 0.499 19 Q N 2.452 121.829 119.800 -0.706 0.000 2.378 19 Q HA 0.184 4.524 4.340 -0.000 0.000 0.205 19 Q C 0.849 176.885 176.000 0.060 0.000 0.954 19 Q CA 0.543 55.973 55.803 -0.622 0.000 0.901 19 Q CB -0.029 28.278 28.738 -0.717 0.000 0.981 19 Q HN 0.681 nan 8.270 nan 0.000 0.483 20 G N 1.553 110.331 108.800 -0.037 0.000 2.752 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.234 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.234 20 G C -0.817 174.055 174.900 -0.047 0.000 1.367 20 G CA -0.109 44.985 45.100 -0.010 0.000 0.879 20 G HN 0.473 nan 8.290 nan 0.000 0.563 21 Q N -0.518 119.252 119.800 -0.050 0.000 2.580 21 Q HA 0.392 4.732 4.340 -0.000 0.000 0.232 21 Q C 0.176 176.169 176.000 -0.012 0.000 1.326 21 Q CA 0.656 56.425 55.803 -0.057 0.000 0.887 21 Q CB -0.108 28.597 28.738 -0.055 0.000 1.617 21 Q HN 1.035 nan 8.270 nan 0.000 0.554 22 c N -0.128 118.481 118.600 0.014 0.000 3.135 22 c HA 0.386 4.956 4.570 -0.000 0.000 0.428 22 c C 0.729 174.876 174.090 0.094 0.000 0.972 22 c CA -0.586 55.782 56.329 0.066 0.000 1.218 22 c CB 0.708 43.282 42.510 0.108 0.000 1.595 22 c HN 0.823 nan 8.230 nan 0.000 0.576 23 G N 4.123 112.991 108.800 0.114 0.000 3.284 23 G HA2 0.325 4.285 3.960 -0.000 0.000 0.251 23 G HA3 0.325 4.285 3.960 -0.000 0.000 0.251 23 G C 0.849 175.882 174.900 0.223 0.000 0.913 23 G CA 0.523 45.720 45.100 0.162 0.000 1.947 23 G HN 1.491 nan 8.290 nan 0.000 0.635 24 S N -1.197 114.558 115.700 0.091 0.000 2.575 24 S HA -0.048 4.422 4.470 -0.000 0.000 0.237 24 S C 2.156 176.535 174.600 -0.368 0.000 0.975 24 S CA 0.225 58.270 58.200 -0.258 0.000 0.960 24 S CB -0.825 62.343 63.200 -0.054 0.000 0.822 24 S HN 0.750 nan 8.310 nan 0.000 0.472 25 C N 1.119 120.395 119.300 -0.041 0.000 2.398 25 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 25 C C 2.594 177.542 174.990 -0.069 0.000 1.250 25 C CA 0.531 59.565 59.018 0.027 0.000 1.786 25 C CB -2.129 25.732 27.740 0.200 0.000 2.018 25 C HN 0.897 nan 8.230 nan 0.000 0.494 26 W N 1.833 123.131 121.300 -0.002 0.000 2.465 26 W HA 0.199 4.859 4.660 -0.000 0.000 0.268 26 W C 2.085 178.524 176.519 -0.132 0.000 1.242 26 W CA 0.878 58.155 57.345 -0.113 0.000 1.248 26 W CB -1.192 28.177 29.460 -0.152 0.000 1.118 26 W HN 0.468 nan 8.180 nan 0.000 0.587 27 A N 0.713 122.992 122.820 -0.901 0.000 1.930 27 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 27 A C 1.744 178.997 177.584 -0.551 0.000 1.176 27 A CA 0.861 52.373 52.037 -0.875 0.000 0.632 27 A CB -1.213 16.990 19.000 -1.329 0.000 0.819 27 A HN 0.167 nan 8.150 nan 0.000 0.445 28 F N -0.124 119.579 119.950 -0.411 0.000 2.325 28 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 28 F C 2.820 178.507 175.800 -0.189 0.000 1.090 28 F CA 1.293 59.122 58.000 -0.286 0.000 1.392 28 F CB -0.243 38.582 39.000 -0.291 0.000 1.053 28 F HN 0.261 nan 8.300 nan 0.000 0.521 29 S N -0.214 115.469 115.700 -0.028 0.000 2.406 29 S HA -0.039 4.430 4.470 -0.000 0.000 0.228 29 S C 2.248 176.862 174.600 0.022 0.000 1.020 29 S CA 0.942 59.124 58.200 -0.029 0.000 0.965 29 S CB -0.356 62.797 63.200 -0.077 0.000 0.798 29 S HN 0.256 nan 8.310 nan 0.000 0.488 30 A N 1.079 123.871 122.820 -0.046 0.000 1.897 30 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 30 A C 2.424 180.112 177.584 0.175 0.000 1.181 30 A CA 2.074 54.115 52.037 0.007 0.000 0.620 30 A CB -1.561 17.278 19.000 -0.269 0.000 0.821 30 A HN 0.732 nan 8.150 nan 0.000 0.443 31 T N -2.367 112.192 114.554 0.008 0.000 2.746 31 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 31 T C 1.925 176.659 174.700 0.057 0.000 1.039 31 T CA 1.598 63.701 62.100 0.005 0.000 1.142 31 T CB -1.004 67.781 68.868 -0.139 0.000 0.866 31 T HN 0.410 nan 8.240 nan 0.000 0.444 32 G N 1.312 110.146 108.800 0.057 0.000 2.422 32 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 32 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 32 G C 1.884 176.855 174.900 0.118 0.000 1.146 32 G CA 0.878 46.026 45.100 0.080 0.000 0.769 32 G HN 0.752 nan 8.290 nan 0.000 0.547 33 A N 0.365 123.287 122.820 0.170 0.000 1.872 33 A HA 0.200 4.520 4.320 -0.000 0.000 0.214 33 A C 2.424 180.082 177.584 0.124 0.000 1.187 33 A CA 1.037 53.179 52.037 0.175 0.000 0.614 33 A CB -0.421 18.753 19.000 0.290 0.000 0.826 33 A HN 0.329 nan 8.150 nan 0.000 0.442 34 L N -0.519 120.803 121.223 0.164 0.000 2.017 34 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 34 L C 2.667 179.584 176.870 0.078 0.000 1.073 34 L CA 1.838 56.743 54.840 0.109 0.000 0.745 34 L CB -0.573 41.579 42.059 0.155 0.000 0.894 34 L HN 0.517 nan 8.230 nan 0.000 0.432 35 E N -0.418 119.830 120.200 0.081 0.000 2.085 35 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 35 E C 2.094 178.735 176.600 0.068 0.000 0.994 35 E CA 1.180 57.620 56.400 0.066 0.000 0.801 35 E CB -0.339 29.393 29.700 0.054 0.000 0.743 35 E HN 0.593 nan 8.360 nan 0.000 0.453 36 G N 0.640 109.490 108.800 0.083 0.000 2.408 36 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 36 G C 1.551 176.486 174.900 0.057 0.000 1.150 36 G CA 0.291 45.460 45.100 0.114 0.000 0.776 36 G HN 0.058 nan 8.290 nan 0.000 0.542 37 Q N -0.288 119.530 119.800 0.031 0.000 2.172 37 Q HA 0.135 4.475 4.340 -0.000 0.000 0.200 37 Q C 2.661 178.640 176.000 -0.035 0.000 0.964 37 Q CA 0.524 56.320 55.803 -0.012 0.000 0.855 37 Q CB -0.267 28.465 28.738 -0.010 0.000 0.918 37 Q HN 0.362 nan 8.270 nan 0.000 0.444 38 M N -0.666 118.931 119.600 -0.006 0.000 2.200 38 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 38 M C 1.978 178.244 176.300 -0.057 0.000 1.066 38 M CA 0.839 56.130 55.300 -0.015 0.000 1.127 38 M CB -0.993 31.622 32.600 0.024 0.000 1.379 38 M HN 0.114 nan 8.290 nan 0.000 0.420 39 F N 1.458 121.284 119.950 -0.207 0.000 2.069 39 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 39 F C 2.659 178.232 175.800 -0.380 0.000 1.113 39 F CA 1.956 59.768 58.000 -0.315 0.000 1.214 39 F CB -0.533 38.178 39.000 -0.482 0.000 0.978 39 F HN 0.084 nan 8.300 nan 0.000 0.474 40 R N 0.643 120.814 120.500 -0.548 0.000 2.117 40 R HA -0.243 4.097 4.340 -0.000 0.000 0.243 40 R C 2.395 178.501 176.300 -0.323 0.000 1.143 40 R CA 2.064 57.896 56.100 -0.447 0.000 0.968 40 R CB -0.419 29.805 30.300 -0.126 0.000 0.863 40 R HN 0.392 nan 8.270 nan 0.000 0.444 41 K N -0.552 119.706 120.400 -0.236 0.000 2.243 41 K HA -0.043 4.277 4.320 -0.000 0.000 0.201 41 K C 1.138 177.632 176.600 -0.175 0.000 1.051 41 K CA 1.607 57.797 56.287 -0.162 0.000 0.970 41 K CB 0.320 32.763 32.500 -0.095 0.000 0.755 41 K HN 0.360 nan 8.250 nan 0.000 0.465 42 T N -4.863 109.555 114.554 -0.227 0.000 2.975 42 T HA 0.235 4.585 4.350 -0.000 0.000 0.261 42 T C 1.137 175.687 174.700 -0.251 0.000 0.984 42 T CA 0.360 62.351 62.100 -0.181 0.000 0.911 42 T CB 0.787 69.597 68.868 -0.097 0.000 1.127 42 T HN 0.248 nan 8.240 nan 0.000 0.514 43 G N 2.259 110.748 108.800 -0.517 0.000 2.155 43 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.257 43 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.257 43 G C -0.007 174.778 174.900 -0.192 0.000 0.983 43 G CA 0.006 44.732 45.100 -0.623 0.000 0.676 43 G HN 0.692 nan 8.290 nan 0.000 0.528 44 R N -0.690 119.783 120.500 -0.046 0.000 2.409 44 R HA 0.511 4.851 4.340 -0.000 0.000 0.313 44 R C -0.872 175.587 176.300 0.264 0.000 0.953 44 R CA -0.980 55.205 56.100 0.142 0.000 0.849 44 R CB 1.780 32.113 30.300 0.055 0.000 1.171 44 R HN 0.158 nan 8.270 nan 0.000 0.458 45 L N 5.577 126.966 121.223 0.276 0.000 2.268 45 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 45 L C -0.876 176.042 176.870 0.079 0.000 1.064 45 L CA 0.054 54.977 54.840 0.139 0.000 0.824 45 L CB 0.485 42.520 42.059 -0.039 0.000 1.202 45 L HN 0.539 nan 8.230 nan 0.000 0.433 46 I N 3.655 124.269 120.570 0.073 0.000 2.418 46 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 46 I C 0.226 176.374 176.117 0.050 0.000 1.008 46 I CA -0.601 60.736 61.300 0.061 0.000 1.104 46 I CB 1.903 39.943 38.000 0.067 0.000 1.264 46 I HN 0.497 nan 8.210 nan 0.000 0.438 47 S N 6.657 122.382 115.700 0.042 0.000 2.537 47 S HA 0.367 4.837 4.470 -0.000 0.000 0.286 47 S C -0.181 174.436 174.600 0.029 0.000 1.299 47 S CA -0.224 57.995 58.200 0.031 0.000 1.067 47 S CB 0.081 63.299 63.200 0.030 0.000 0.864 47 S HN 0.352 nan 8.310 nan 0.000 0.494 48 L N 3.541 124.770 121.223 0.009 0.000 2.375 48 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 48 L C 0.673 177.512 176.870 -0.051 0.000 1.058 48 L CA -0.737 54.107 54.840 0.007 0.000 0.803 48 L CB 1.416 43.485 42.059 0.017 0.000 1.212 48 L HN 0.551 nan 8.230 nan 0.000 0.451 49 S N 0.229 115.907 115.700 -0.037 0.000 2.405 49 S HA 0.092 4.562 4.470 -0.000 0.000 0.291 49 S C 0.723 175.172 174.600 -0.252 0.000 1.137 49 S CA -0.513 57.624 58.200 -0.106 0.000 1.061 49 S CB 0.431 63.602 63.200 -0.050 0.000 1.001 49 S HN 0.612 nan 8.310 nan 0.000 0.507 50 E N 3.262 123.233 120.200 -0.382 0.000 2.106 50 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 50 E C 1.911 178.291 176.600 -0.367 0.000 0.984 50 E CA 0.896 56.944 56.400 -0.587 0.000 0.806 50 E CB -0.123 28.814 29.700 -1.272 0.000 0.750 50 E HN 0.713 nan 8.360 nan 0.000 0.458 51 Q N 0.747 120.432 119.800 -0.192 0.000 2.135 51 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 51 Q C 1.737 177.412 176.000 -0.541 0.000 0.981 51 Q CA 1.921 57.606 55.803 -0.198 0.000 0.856 51 Q CB -0.356 28.357 28.738 -0.042 0.000 0.902 51 Q HN 0.407 nan 8.270 nan 0.000 0.425 52 N N -1.265 116.883 118.700 -0.921 0.000 2.104 52 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 52 N C 1.542 176.809 175.510 -0.405 0.000 1.024 52 N CA 1.052 53.549 53.050 -0.922 0.000 0.853 52 N CB -0.055 38.104 38.487 -0.547 0.000 1.008 52 N HN 0.282 nan 8.380 nan 0.000 0.424 53 L N 0.069 121.102 121.223 -0.317 0.000 2.109 53 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 53 L C 2.282 179.092 176.870 -0.101 0.000 1.086 53 L CA 0.495 55.189 54.840 -0.243 0.000 0.760 53 L CB -0.270 41.701 42.059 -0.147 0.000 0.910 53 L HN 0.104 nan 8.230 nan 0.000 0.437 54 V N -0.140 119.698 119.914 -0.128 0.000 2.343 54 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 54 V C 1.966 178.080 176.094 0.033 0.000 1.051 54 V CA 1.876 64.194 62.300 0.031 0.000 1.036 54 V CB -0.439 31.369 31.823 -0.024 0.000 0.654 54 V HN 0.452 nan 8.190 nan 0.000 0.451 55 D N -0.811 119.562 120.400 -0.044 0.000 2.213 55 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 55 D C 1.765 178.049 176.300 -0.027 0.000 0.961 55 D CA 1.394 55.400 54.000 0.010 0.000 0.853 55 D CB -0.018 40.846 40.800 0.107 0.000 0.967 55 D HN 0.523 nan 8.370 nan 0.000 0.496 56 c N 0.335 118.837 118.600 -0.164 0.000 3.228 56 c HA 0.151 4.720 4.570 -0.000 0.000 0.290 56 c C 2.065 175.879 174.090 -0.461 0.000 1.301 56 c CA -0.270 55.911 56.329 -0.246 0.000 1.703 56 c CB -0.622 41.777 42.510 -0.185 0.000 2.141 56 c HN 0.227 nan 8.230 nan 0.000 0.656 57 S N 0.886 116.289 115.700 -0.495 0.000 2.634 57 S HA 0.169 4.639 4.470 -0.000 0.000 0.221 57 S C 1.594 176.094 174.600 -0.165 0.000 0.952 57 S CA 0.690 58.661 58.200 -0.382 0.000 0.930 57 S CB -0.361 62.652 63.200 -0.312 0.000 0.780 57 S HN 0.568 nan 8.310 nan 0.000 0.498 58 G N 2.959 111.690 108.800 -0.116 0.000 2.422 58 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 58 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 58 G C -0.737 174.113 174.900 -0.084 0.000 1.146 58 G CA 0.511 45.560 45.100 -0.084 0.000 0.769 58 G HN 0.525 nan 8.290 nan 0.000 0.547 59 P HA -0.025 nan 4.420 nan 0.000 0.222 59 P C 1.467 178.700 177.300 -0.113 0.000 1.147 59 P CA 0.888 63.955 63.100 -0.055 0.000 0.790 59 P CB 0.148 31.846 31.700 -0.003 0.000 0.780 60 Q N -1.862 117.852 119.800 -0.142 0.000 2.403 60 Q HA 0.278 4.618 4.340 -0.000 0.000 0.203 60 Q C 1.378 177.010 176.000 -0.614 0.000 0.932 60 Q CA 0.894 56.520 55.803 -0.294 0.000 0.945 60 Q CB -0.431 28.203 28.738 -0.173 0.000 1.045 60 Q HN 0.214 nan 8.270 nan 0.000 0.511 61 G N -0.741 107.854 108.800 -0.342 0.000 2.184 61 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 61 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 61 G C 0.059 174.967 174.900 0.013 0.000 0.995 61 G CA -0.384 44.579 45.100 -0.228 0.000 0.651 61 G HN 0.220 nan 8.290 nan 0.000 0.511 62 N N 0.702 119.342 118.700 -0.101 0.000 2.424 62 N HA 0.452 5.192 4.740 -0.000 0.000 0.257 62 N C 0.401 175.784 175.510 -0.211 0.000 1.250 62 N CA 0.150 53.009 53.050 -0.319 0.000 0.946 62 N CB 0.595 38.720 38.487 -0.604 0.000 1.175 62 N HN 0.207 nan 8.380 nan 0.000 0.477 63 E N 0.185 120.252 120.200 -0.221 0.000 3.306 63 E HA 0.222 4.572 4.350 -0.000 0.000 0.197 63 E C 0.927 177.579 176.600 0.088 0.000 0.980 63 E CA -0.399 55.971 56.400 -0.050 0.000 1.259 63 E CB -0.002 29.667 29.700 -0.052 0.000 1.112 63 E HN 0.831 nan 8.360 nan 0.000 0.458 64 G N 1.100 110.027 108.800 0.212 0.000 2.614 64 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.303 64 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.303 64 G C 1.202 176.324 174.900 0.370 0.000 1.270 64 G CA 0.371 45.657 45.100 0.309 0.000 0.988 64 G HN 0.425 nan 8.290 nan 0.000 0.551 65 c N 1.450 120.178 118.600 0.213 0.000 2.466 65 c HA 0.067 4.637 4.570 -0.000 0.000 0.283 65 c C 2.327 176.522 174.090 0.174 0.000 1.472 65 c CA 1.029 57.468 56.329 0.184 0.000 1.765 65 c CB -1.524 41.046 42.510 0.100 0.000 1.724 65 c HN 0.575 nan 8.230 nan 0.000 0.560 66 N N 0.412 119.207 118.700 0.159 0.000 2.336 66 N HA 0.237 4.977 4.740 -0.000 0.000 0.189 66 N C 0.755 176.330 175.510 0.108 0.000 1.113 66 N CA 0.928 54.040 53.050 0.103 0.000 0.858 66 N CB 0.561 39.080 38.487 0.053 0.000 0.970 66 N HN 0.622 nan 8.380 nan 0.000 0.471 67 G N -1.266 107.655 108.800 0.202 0.000 2.334 67 G HA2 0.373 4.333 3.960 -0.000 0.000 0.566 67 G HA3 0.373 4.333 3.960 -0.000 0.000 0.566 67 G C -0.706 173.966 174.900 -0.381 0.000 1.413 67 G CA -0.495 44.662 45.100 0.095 0.000 0.993 67 G HN 0.438 nan 8.290 nan 0.000 0.642 68 G N -1.394 106.941 108.800 -0.775 0.000 2.427 68 G HA2 0.709 4.669 3.960 -0.000 0.000 0.306 68 G HA3 0.709 4.669 3.960 -0.000 0.000 0.306 68 G C -1.703 172.679 174.900 -0.863 0.000 1.280 68 G CA -0.365 43.937 45.100 -1.331 0.000 0.837 68 G HN 1.275 nan 8.290 nan 0.000 0.482 69 L N 0.046 120.748 121.223 -0.867 0.000 2.409 69 L HA 0.389 4.729 4.340 -0.000 0.000 0.262 69 L C 0.981 177.592 176.870 -0.431 0.000 0.992 69 L CA -0.999 53.478 54.840 -0.604 0.000 0.817 69 L CB 2.280 43.780 42.059 -0.932 0.000 1.350 69 L HN 0.574 nan 8.230 nan 0.000 0.411 70 M N 0.171 119.559 119.600 -0.353 0.000 2.159 70 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 70 M C 1.344 177.093 176.300 -0.918 0.000 1.063 70 M CA 1.554 56.519 55.300 -0.559 0.000 1.110 70 M CB -0.400 31.936 32.600 -0.440 0.000 1.374 70 M HN 0.531 nan 8.290 nan 0.000 0.411 71 D N -0.890 119.130 120.400 -0.634 0.000 2.144 71 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 71 D C 1.977 178.016 176.300 -0.435 0.000 0.984 71 D CA 1.297 54.846 54.000 -0.752 0.000 0.834 71 D CB -0.231 40.086 40.800 -0.806 0.000 0.955 71 D HN 0.328 nan 8.370 nan 0.000 0.465 72 Y N 1.042 121.084 120.300 -0.429 0.000 2.293 72 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 72 Y C 2.448 178.237 175.900 -0.186 0.000 1.137 72 Y CA 0.167 58.105 58.100 -0.270 0.000 1.202 72 Y CB -1.075 37.199 38.460 -0.310 0.000 0.990 72 Y HN -0.091 nan 8.280 nan 0.000 0.537 73 A N -0.170 122.586 122.820 -0.106 0.000 1.902 73 A HA -0.157 4.162 4.320 -0.000 0.000 0.217 73 A C 1.951 179.578 177.584 0.073 0.000 1.181 73 A CA 1.473 53.500 52.037 -0.015 0.000 0.623 73 A CB -1.176 17.763 19.000 -0.101 0.000 0.818 73 A HN 0.293 nan 8.150 nan 0.000 0.443 74 F N -0.250 119.724 119.950 0.041 0.000 2.234 74 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 74 F C 2.478 178.339 175.800 0.102 0.000 1.087 74 F CA 1.325 59.357 58.000 0.054 0.000 1.340 74 F CB -0.975 38.026 39.000 0.003 0.000 1.031 74 F HN 0.296 nan 8.300 nan 0.000 0.500 75 Q N -0.327 119.632 119.800 0.266 0.000 2.079 75 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 75 Q C 2.185 178.268 176.000 0.138 0.000 0.974 75 Q CA 1.623 57.559 55.803 0.222 0.000 0.840 75 Q CB -0.848 27.994 28.738 0.174 0.000 0.898 75 Q HN 0.486 nan 8.270 nan 0.000 0.430 76 Y N -0.154 120.168 120.300 0.037 0.000 2.070 76 Y HA -0.239 4.311 4.550 -0.000 0.000 0.280 76 Y C 1.934 177.830 175.900 -0.007 0.000 1.148 76 Y CA 1.985 60.082 58.100 -0.005 0.000 1.125 76 Y CB -0.694 37.759 38.460 -0.011 0.000 0.975 76 Y HN -0.011 nan 8.280 nan 0.000 0.492 77 V N 1.264 121.098 119.914 -0.133 0.000 2.380 77 V HA -0.388 3.732 4.120 -0.000 0.000 0.251 77 V C 2.494 178.469 176.094 -0.199 0.000 1.063 77 V CA 2.418 64.581 62.300 -0.229 0.000 1.055 77 V CB -0.938 30.915 31.823 0.051 0.000 0.657 77 V HN 0.609 nan 8.190 nan 0.000 0.455 78 Q N -0.334 119.425 119.800 -0.067 0.000 2.049 78 Q HA -0.208 4.132 4.340 -0.000 0.000 0.198 78 Q C 1.831 177.776 176.000 -0.092 0.000 0.971 78 Q CA 1.793 57.573 55.803 -0.038 0.000 0.833 78 Q CB -0.077 28.692 28.738 0.051 0.000 0.896 78 Q HN 0.613 nan 8.270 nan 0.000 0.434 79 D N -0.060 120.273 120.400 -0.112 0.000 2.312 79 D HA -0.087 4.553 4.640 -0.000 0.000 0.211 79 D C 1.158 177.345 176.300 -0.188 0.000 0.964 79 D CA 0.710 54.644 54.000 -0.110 0.000 0.877 79 D CB -0.115 40.649 40.800 -0.061 0.000 0.924 79 D HN 0.290 nan 8.370 nan 0.000 0.515 80 N N -0.202 118.272 118.700 -0.377 0.000 2.409 80 N HA -0.000 4.740 4.740 -0.000 0.000 0.174 80 N C 1.188 176.511 175.510 -0.311 0.000 1.037 80 N CA 1.167 53.928 53.050 -0.483 0.000 0.898 80 N CB 0.425 38.253 38.487 -1.099 0.000 1.010 80 N HN 0.098 nan 8.380 nan 0.000 0.445 81 G N -1.703 106.961 108.800 -0.227 0.000 2.136 81 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.242 81 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.242 81 G C 0.329 175.198 174.900 -0.052 0.000 0.989 81 G CA 0.308 45.349 45.100 -0.098 0.000 0.682 81 G HN 0.865 nan 8.290 nan 0.000 0.522 82 G N -1.746 106.973 108.800 -0.135 0.000 2.320 82 G HA2 0.615 4.575 3.960 -0.000 0.000 0.297 82 G HA3 0.615 4.575 3.960 -0.000 0.000 0.297 82 G C -1.965 172.907 174.900 -0.046 0.000 1.344 82 G CA 0.038 45.140 45.100 0.003 0.000 0.851 82 G HN 1.573 nan 8.290 nan 0.000 0.567 83 L N 0.454 121.778 121.223 0.168 0.000 2.588 83 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 83 L C -1.166 175.891 176.870 0.311 0.000 0.935 83 L CA -0.670 54.303 54.840 0.220 0.000 0.891 83 L CB 2.033 44.174 42.059 0.136 0.000 1.318 83 L HN 0.601 nan 8.230 nan 0.000 0.409 84 D N 1.944 122.593 120.400 0.415 0.000 2.382 84 D HA 0.278 4.918 4.640 -0.000 0.000 0.240 84 D C 0.142 176.574 176.300 0.219 0.000 1.146 84 D CA 0.236 54.445 54.000 0.348 0.000 0.897 84 D CB 1.311 42.392 40.800 0.467 0.000 1.197 84 D HN 0.654 nan 8.370 nan 0.000 0.432 85 S N 0.392 116.203 115.700 0.185 0.000 2.600 85 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 85 S C 1.131 175.792 174.600 0.102 0.000 1.325 85 S CA -0.495 57.776 58.200 0.119 0.000 1.002 85 S CB 1.539 64.801 63.200 0.103 0.000 0.921 85 S HN 0.425 nan 8.310 nan 0.000 0.554 86 E N 0.564 120.802 120.200 0.063 0.000 2.110 86 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 86 E C 1.880 178.521 176.600 0.067 0.000 0.988 86 E CA 1.874 58.307 56.400 0.054 0.000 0.804 86 E CB -0.280 29.439 29.700 0.032 0.000 0.745 86 E HN 0.847 nan 8.360 nan 0.000 0.458 87 E N -0.492 119.735 120.200 0.045 0.000 2.072 87 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 87 E C 1.817 178.399 176.600 -0.030 0.000 0.985 87 E CA 1.435 57.843 56.400 0.013 0.000 0.801 87 E CB -0.115 29.586 29.700 0.002 0.000 0.750 87 E HN 0.363 nan 8.360 nan 0.000 0.452 88 S N -0.935 114.733 115.700 -0.052 0.000 2.461 88 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 88 S C 0.728 175.304 174.600 -0.040 0.000 1.005 88 S CA 0.178 58.269 58.200 -0.183 0.000 0.942 88 S CB 0.047 63.061 63.200 -0.310 0.000 0.776 88 S HN 0.327 nan 8.310 nan 0.000 0.514 89 Y N 2.702 122.980 120.300 -0.038 0.000 2.511 89 Y HA 0.508 5.058 4.550 -0.000 0.000 0.356 89 Y C -2.982 172.933 175.900 0.025 0.000 1.002 89 Y CA -3.442 54.661 58.100 0.006 0.000 1.127 89 Y CB 0.325 38.819 38.460 0.056 0.000 1.137 89 Y HN 0.104 nan 8.280 nan 0.000 0.652 90 P HA -0.163 nan 4.420 nan 0.000 0.266 90 P C -0.757 176.671 177.300 0.214 0.000 1.180 90 P CA 0.615 63.817 63.100 0.169 0.000 0.765 90 P CB 0.384 32.142 31.700 0.096 0.000 0.806 91 Y N 2.362 122.700 120.300 0.064 0.000 2.377 91 Y HA 0.081 4.631 4.550 -0.000 0.000 0.330 91 Y C 1.163 177.104 175.900 0.068 0.000 1.108 91 Y CA 0.382 58.515 58.100 0.056 0.000 1.308 91 Y CB 0.550 39.063 38.460 0.088 0.000 1.216 91 Y HN 0.475 nan 8.280 nan 0.000 0.518 92 E N 4.119 123.982 120.200 -0.561 0.000 2.601 92 E HA 0.304 4.654 4.350 -0.000 0.000 0.219 92 E C 0.791 177.061 176.600 -0.551 0.000 0.964 92 E CA 0.359 56.514 56.400 -0.408 0.000 1.050 92 E CB 0.477 30.073 29.700 -0.173 0.000 1.068 92 E HN 0.839 nan 8.360 nan 0.000 0.496 93 A N 1.048 123.180 122.820 -1.147 0.000 2.790 93 A HA -0.220 4.100 4.320 -0.000 0.000 0.277 93 A C 0.558 178.003 177.584 -0.232 0.000 1.435 93 A CA 1.781 53.462 52.037 -0.592 0.000 0.877 93 A CB -1.986 16.868 19.000 -0.244 0.000 1.007 93 A HN 0.282 nan 8.150 nan 0.000 0.613 94 T N -1.474 112.952 114.554 -0.212 0.000 2.889 94 T HA 0.484 4.834 4.350 -0.000 0.000 0.315 94 T C -1.053 173.618 174.700 -0.048 0.000 1.291 94 T CA 0.010 62.059 62.100 -0.085 0.000 1.028 94 T CB 1.492 70.319 68.868 -0.069 0.000 1.235 94 T HN 0.513 nan 8.240 nan 0.000 0.491 95 E N 2.278 122.477 120.200 -0.002 0.000 2.259 95 E HA 0.373 4.723 4.350 -0.000 0.000 0.281 95 E C -0.501 176.113 176.600 0.023 0.000 1.027 95 E CA -0.413 56.000 56.400 0.022 0.000 0.838 95 E CB 0.561 30.287 29.700 0.043 0.000 1.066 95 E HN 0.449 nan 8.360 nan 0.000 0.401 96 E N 1.430 121.654 120.200 0.041 0.000 2.378 96 E HA 0.213 4.563 4.350 -0.000 0.000 0.265 96 E C -0.677 175.963 176.600 0.067 0.000 0.932 96 E CA -0.744 55.684 56.400 0.048 0.000 0.795 96 E CB 1.543 31.275 29.700 0.054 0.000 1.296 96 E HN 0.602 nan 8.360 nan 0.000 0.438 97 S N -0.527 115.209 115.700 0.060 0.000 2.563 97 S HA 0.003 4.473 4.470 -0.000 0.000 0.284 97 S C 0.684 175.351 174.600 0.112 0.000 1.331 97 S CA -0.755 57.486 58.200 0.068 0.000 1.047 97 S CB 0.326 63.557 63.200 0.051 0.000 0.859 97 S HN 0.616 nan 8.310 nan 0.000 0.514 98 c N 2.931 121.607 118.600 0.127 0.000 2.648 98 c HA 0.313 4.883 4.570 -0.000 0.000 0.419 98 c C 0.846 175.063 174.090 0.211 0.000 1.352 98 c CA -0.179 56.272 56.329 0.204 0.000 1.816 98 c CB -1.117 41.500 42.510 0.179 0.000 2.598 98 c HN 0.988 nan 8.230 nan 0.000 0.598 99 K N 4.446 125.019 120.400 0.289 0.000 2.826 99 K HA 0.075 4.395 4.320 -0.000 0.000 0.206 99 K C -0.524 176.151 176.600 0.124 0.000 1.116 99 K CA -0.339 55.996 56.287 0.080 0.000 1.045 99 K CB 0.283 32.678 32.500 -0.175 0.000 0.758 99 K HN 0.774 nan 8.250 nan 0.000 0.465 100 Y N 2.371 122.857 120.300 0.310 0.000 2.811 100 Y HA -0.044 4.506 4.550 -0.000 0.000 0.334 100 Y C -0.159 175.855 175.900 0.190 0.000 1.247 100 Y CA 0.286 58.601 58.100 0.358 0.000 1.526 100 Y CB 0.358 39.024 38.460 0.343 0.000 1.284 100 Y HN 0.098 nan 8.280 nan 0.000 0.586 101 N N 8.310 126.614 118.700 -0.660 0.000 2.540 101 N HA 0.248 4.988 4.740 -0.000 0.000 0.275 101 N C -2.248 172.800 175.510 -0.770 0.000 1.053 101 N CA -2.088 50.637 53.050 -0.542 0.000 0.876 101 N CB 1.994 40.413 38.487 -0.114 0.000 1.284 101 N HN 0.392 nan 8.380 nan 0.000 0.518 102 P HA -0.223 nan 4.420 nan 0.000 0.217 102 P C 1.073 178.246 177.300 -0.212 0.000 1.148 102 P CA 1.188 64.087 63.100 -0.334 0.000 0.834 102 P CB 0.603 32.251 31.700 -0.088 0.000 0.783 103 K N -0.560 119.657 120.400 -0.305 0.000 2.211 103 K HA -0.162 4.158 4.320 -0.000 0.000 0.204 103 K C 0.950 177.250 176.600 -0.499 0.000 1.047 103 K CA 1.239 57.267 56.287 -0.432 0.000 0.935 103 K CB -0.288 31.832 32.500 -0.634 0.000 0.728 103 K HN 0.151 nan 8.250 nan 0.000 0.452 104 Y N 0.236 120.494 120.300 -0.070 0.000 2.658 104 Y HA 0.241 4.791 4.550 -0.000 0.000 0.276 104 Y C 0.386 176.314 175.900 0.047 0.000 1.167 104 Y CA -0.491 57.602 58.100 -0.011 0.000 1.230 104 Y CB 0.444 38.899 38.460 -0.008 0.000 1.144 104 Y HN -0.094 nan 8.280 nan 0.000 0.529 105 S N 0.617 116.404 115.700 0.145 0.000 2.580 105 S HA 0.351 4.821 4.470 -0.000 0.000 0.274 105 S C 0.894 175.584 174.600 0.150 0.000 1.329 105 S CA 0.053 58.380 58.200 0.212 0.000 1.036 105 S CB 0.833 64.180 63.200 0.244 0.000 0.919 105 S HN 0.320 nan 8.310 nan 0.000 0.515 106 V N 0.944 120.945 119.914 0.145 0.000 3.432 106 V HA 0.745 4.865 4.120 -0.000 0.000 0.290 106 V C 0.007 176.152 176.094 0.084 0.000 1.591 106 V CA 0.241 62.603 62.300 0.104 0.000 1.069 106 V CB -0.500 31.387 31.823 0.105 0.000 0.892 106 V HN 0.937 nan 8.190 nan 0.000 0.436 107 A N 0.596 123.471 122.820 0.091 0.000 2.572 107 A HA 0.841 5.161 4.320 -0.000 0.000 0.295 107 A C -1.091 176.529 177.584 0.061 0.000 1.072 107 A CA -0.361 51.718 52.037 0.070 0.000 0.691 107 A CB 2.068 21.114 19.000 0.076 0.000 1.291 107 A HN 0.395 nan 8.150 nan 0.000 0.404 108 N N -0.261 118.464 118.700 0.042 0.000 2.825 108 N HA 0.585 5.325 4.740 -0.000 0.000 0.253 108 N C -2.344 173.180 175.510 0.022 0.000 1.426 108 N CA -0.183 52.882 53.050 0.026 0.000 0.851 108 N CB 2.236 40.732 38.487 0.015 0.000 1.470 108 N HN 0.861 nan 8.380 nan 0.000 0.517 109 D N -1.624 118.787 120.400 0.018 0.000 2.599 109 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 109 D C -1.162 175.146 176.300 0.014 0.000 1.232 109 D CA -0.365 53.645 54.000 0.017 0.000 0.819 109 D CB 1.595 42.410 40.800 0.025 0.000 1.401 109 D HN 0.200 nan 8.370 nan 0.000 0.429 110 T N -0.081 114.477 114.554 0.006 0.000 3.416 110 T HA 0.608 4.958 4.350 -0.000 0.000 0.245 110 T C 0.442 175.136 174.700 -0.010 0.000 1.081 110 T CA 0.643 62.741 62.100 -0.003 0.000 1.190 110 T CB -1.332 67.526 68.868 -0.016 0.000 1.068 110 T HN 1.261 nan 8.240 nan 0.000 0.580 111 G N 1.928 110.756 108.800 0.047 0.000 2.500 111 G HA2 0.191 4.150 3.960 -0.000 0.000 0.209 111 G HA3 0.191 4.150 3.960 -0.000 0.000 0.209 111 G C -0.949 174.021 174.900 0.117 0.000 1.283 111 G CA -0.244 44.891 45.100 0.058 0.000 0.960 111 G HN 1.107 nan 8.290 nan 0.000 0.528 112 F N -2.972 116.911 119.950 -0.111 0.000 2.745 112 F HA 0.847 5.374 4.527 -0.000 0.000 0.316 112 F C -0.576 175.041 175.800 -0.305 0.000 1.155 112 F CA -1.484 56.368 58.000 -0.246 0.000 0.937 112 F CB 1.345 40.288 39.000 -0.094 0.000 1.361 112 F HN 0.760 nan 8.300 nan 0.000 0.472 113 V N 1.215 120.903 119.914 -0.377 0.000 2.525 113 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 113 V C -1.422 174.554 176.094 -0.196 0.000 1.034 113 V CA -0.689 61.337 62.300 -0.456 0.000 0.863 113 V CB 1.578 32.904 31.823 -0.827 0.000 0.999 113 V HN 0.693 nan 8.190 nan 0.000 0.423 114 D N 4.929 125.320 120.400 -0.014 0.000 2.317 114 D HA 0.383 5.023 4.640 -0.000 0.000 0.234 114 D C 0.066 176.390 176.300 0.039 0.000 1.112 114 D CA -0.293 53.752 54.000 0.075 0.000 0.840 114 D CB 1.713 42.591 40.800 0.130 0.000 1.078 114 D HN 0.217 nan 8.370 nan 0.000 0.486 115 I N 3.034 123.645 120.570 0.067 0.000 2.754 115 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 115 I C -1.822 174.326 176.117 0.051 0.000 1.166 115 I CA -1.869 59.479 61.300 0.081 0.000 1.417 115 I CB -0.476 37.591 38.000 0.111 0.000 1.382 115 I HN 0.001 nan 8.210 nan 0.000 0.588 116 P HA 0.071 nan 4.420 nan 0.000 0.268 116 P C -0.420 176.897 177.300 0.028 0.000 1.205 116 P CA -0.234 62.887 63.100 0.035 0.000 0.771 116 P CB 0.284 32.006 31.700 0.037 0.000 0.858 117 K N 2.475 122.885 120.400 0.018 0.000 2.652 117 K HA 0.021 4.341 4.320 -0.000 0.000 0.239 117 K C -0.083 176.528 176.600 0.018 0.000 1.235 117 K CA 0.344 56.637 56.287 0.009 0.000 1.191 117 K CB -0.536 31.965 32.500 0.003 0.000 1.348 117 K HN 0.423 nan 8.250 nan 0.000 0.239 118 Q N -0.377 119.440 119.800 0.029 0.000 2.315 118 Q HA 0.136 4.476 4.340 -0.000 0.000 0.273 118 Q C -0.003 176.042 176.000 0.075 0.000 1.053 118 Q CA -0.494 55.339 55.803 0.050 0.000 0.817 118 Q CB 1.838 30.607 28.738 0.052 0.000 1.326 118 Q HN 0.160 nan 8.270 nan 0.000 0.423 119 E N 1.203 121.479 120.200 0.125 0.000 2.204 119 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 119 E C 1.354 178.117 176.600 0.272 0.000 0.990 119 E CA 0.704 57.262 56.400 0.264 0.000 0.821 119 E CB 0.319 30.272 29.700 0.422 0.000 0.750 119 E HN 0.381 nan 8.360 nan 0.000 0.477 120 K N 1.281 121.768 120.400 0.145 0.000 2.025 120 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 120 K C 1.972 178.633 176.600 0.102 0.000 1.049 120 K CA 1.406 57.749 56.287 0.094 0.000 0.933 120 K CB -0.137 32.396 32.500 0.055 0.000 0.714 120 K HN 0.071 nan 8.250 nan 0.000 0.438 121 A N 1.443 124.321 122.820 0.095 0.000 2.015 121 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 121 A C 2.083 179.740 177.584 0.122 0.000 1.163 121 A CA 1.038 53.132 52.037 0.095 0.000 0.646 121 A CB -0.398 18.647 19.000 0.075 0.000 0.806 121 A HN 0.376 nan 8.150 nan 0.000 0.448 122 L N -0.814 120.485 121.223 0.127 0.000 2.156 122 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 122 L C 2.329 179.366 176.870 0.278 0.000 1.095 122 L CA 2.249 57.161 54.840 0.119 0.000 0.770 122 L CB -0.518 41.484 42.059 -0.095 0.000 0.914 122 L HN 0.527 nan 8.230 nan 0.000 0.439 123 M N -0.678 119.125 119.600 0.339 0.000 2.067 123 M HA -0.243 4.237 4.480 -0.000 0.000 0.260 123 M C 2.159 178.601 176.300 0.236 0.000 1.069 123 M CA 1.905 57.347 55.300 0.237 0.000 1.117 123 M CB -0.166 32.386 32.600 -0.081 0.000 1.334 123 M HN 0.136 nan 8.290 nan 0.000 0.407 124 K N 0.425 120.925 120.400 0.167 0.000 2.032 124 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 124 K C 2.081 178.794 176.600 0.188 0.000 1.048 124 K CA 1.615 57.998 56.287 0.160 0.000 0.927 124 K CB -0.487 32.081 32.500 0.113 0.000 0.712 124 K HN 0.500 nan 8.250 nan 0.000 0.441 125 A N 1.118 124.047 122.820 0.181 0.000 1.908 125 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 125 A C 2.356 180.049 177.584 0.182 0.000 1.181 125 A CA 1.555 53.681 52.037 0.149 0.000 0.627 125 A CB -0.715 18.385 19.000 0.167 0.000 0.818 125 A HN 0.097 nan 8.150 nan 0.000 0.445 126 V N -0.517 119.582 119.914 0.309 0.000 2.720 126 V HA -0.167 3.953 4.120 -0.000 0.000 0.256 126 V C 2.737 179.157 176.094 0.544 0.000 1.082 126 V CA 1.712 64.278 62.300 0.444 0.000 1.101 126 V CB -0.894 31.277 31.823 0.580 0.000 0.693 126 V HN 0.627 nan 8.190 nan 0.000 0.479 127 A N 0.328 123.400 122.820 0.420 0.000 1.997 127 A HA -0.033 4.287 4.320 -0.000 0.000 0.212 127 A C 2.294 180.103 177.584 0.375 0.000 1.178 127 A CA 1.444 53.688 52.037 0.344 0.000 0.698 127 A CB -0.276 18.887 19.000 0.270 0.000 0.842 127 A HN 0.575 nan 8.150 nan 0.000 0.458 128 T N -4.686 110.017 114.554 0.249 0.000 3.001 128 T HA 0.252 4.602 4.350 -0.000 0.000 0.251 128 T C 1.232 175.937 174.700 0.008 0.000 1.040 128 T CA 0.923 63.112 62.100 0.148 0.000 0.985 128 T CB 0.492 69.416 68.868 0.092 0.000 1.011 128 T HN -0.008 nan 8.240 nan 0.000 0.509 129 V N 0.437 120.296 119.914 -0.092 0.000 2.911 129 V HA 0.647 4.767 4.120 -0.000 0.000 0.237 129 V C 1.520 177.288 176.094 -0.542 0.000 1.156 129 V CA 0.840 62.924 62.300 -0.359 0.000 1.180 129 V CB 0.092 31.517 31.823 -0.663 0.000 0.932 129 V HN 0.921 nan 8.190 nan 0.000 0.483 130 G N -0.040 108.405 108.800 -0.592 0.000 2.298 130 G HA2 0.012 3.972 3.960 -0.000 0.000 0.309 130 G HA3 0.012 3.972 3.960 -0.000 0.000 0.309 130 G C -3.189 171.434 174.900 -0.461 0.000 1.279 130 G CA -0.775 43.531 45.100 -1.323 0.000 1.042 130 G HN 0.113 nan 8.290 nan 0.000 0.480 131 P HA 0.328 nan 4.420 nan 0.000 0.261 131 P C -0.110 177.239 177.300 0.082 0.000 1.173 131 P CA 0.191 63.344 63.100 0.089 0.000 0.760 131 P CB 0.295 32.076 31.700 0.134 0.000 0.783 132 I N 2.059 122.715 120.570 0.143 0.000 2.441 132 I HA 0.195 4.365 4.170 -0.000 0.000 0.295 132 I C 0.481 176.680 176.117 0.136 0.000 0.994 132 I CA -0.478 60.913 61.300 0.151 0.000 1.144 132 I CB 1.555 39.644 38.000 0.149 0.000 1.314 132 I HN 0.171 nan 8.210 nan 0.000 0.445 133 S N 5.163 120.968 115.700 0.175 0.000 2.523 133 S HA 0.544 5.014 4.470 -0.000 0.000 0.275 133 S C 0.003 174.632 174.600 0.047 0.000 1.281 133 S CA -0.537 57.738 58.200 0.125 0.000 1.050 133 S CB 1.023 64.356 63.200 0.221 0.000 0.937 133 S HN 0.491 nan 8.310 nan 0.000 0.492 134 V N 0.049 119.941 119.914 -0.037 0.000 3.078 134 V HA 1.012 5.132 4.120 -0.000 0.000 0.311 134 V C -0.536 175.472 176.094 -0.144 0.000 1.138 134 V CA -1.330 60.913 62.300 -0.093 0.000 1.007 134 V CB 1.558 33.296 31.823 -0.141 0.000 1.045 134 V HN 0.870 nan 8.190 nan 0.000 0.432 135 A N 3.518 126.249 122.820 -0.147 0.000 2.330 135 A HA 0.951 5.271 4.320 -0.000 0.000 0.327 135 A C -0.665 176.813 177.584 -0.176 0.000 1.155 135 A CA -0.706 51.231 52.037 -0.166 0.000 0.803 135 A CB 0.833 19.752 19.000 -0.135 0.000 1.208 135 A HN 0.939 nan 8.150 nan 0.000 0.477 136 I N 0.539 120.985 120.570 -0.205 0.000 3.002 136 I HA 0.276 4.446 4.170 -0.000 0.000 0.310 136 I C -0.988 174.999 176.117 -0.216 0.000 1.087 136 I CA -0.800 60.370 61.300 -0.217 0.000 1.017 136 I CB 2.435 40.276 38.000 -0.265 0.000 1.226 136 I HN 0.737 nan 8.210 nan 0.000 0.443 137 D N 3.222 123.501 120.400 -0.202 0.000 2.393 137 D HA 0.396 5.035 4.640 -0.000 0.000 0.232 137 D C 0.078 176.249 176.300 -0.215 0.000 1.192 137 D CA -0.167 53.745 54.000 -0.147 0.000 0.882 137 D CB 1.210 41.963 40.800 -0.078 0.000 1.038 137 D HN 0.576 nan 8.370 nan 0.000 0.499 138 A N 3.127 125.755 122.820 -0.320 0.000 2.610 138 A HA 0.427 4.747 4.320 -0.000 0.000 0.286 138 A C 1.391 178.914 177.584 -0.101 0.000 1.306 138 A CA -0.201 51.491 52.037 -0.575 0.000 0.942 138 A CB -0.012 18.319 19.000 -1.115 0.000 1.112 138 A HN 0.551 nan 8.150 nan 0.000 0.527 139 G N 0.075 108.878 108.800 0.005 0.000 3.375 139 G HA2 0.388 4.348 3.960 -0.000 0.000 0.247 139 G HA3 0.388 4.348 3.960 -0.000 0.000 0.247 139 G C -0.155 174.482 174.900 -0.438 0.000 1.343 139 G CA 0.057 45.063 45.100 -0.158 0.000 1.368 139 G HN 0.615 nan 8.290 nan 0.000 0.549 140 H N -1.985 117.126 119.070 0.068 0.000 2.930 140 H HA 0.269 4.825 4.556 -0.000 0.000 0.371 140 H C 0.669 176.045 175.328 0.079 0.000 1.169 140 H CA -0.876 55.228 56.048 0.094 0.000 1.157 140 H CB 1.416 31.265 29.762 0.145 0.000 1.789 140 H HN 0.043 nan 8.280 nan 0.000 0.547 141 E N 0.862 121.113 120.200 0.085 0.000 2.108 141 E HA -0.266 4.084 4.350 -0.000 0.000 0.203 141 E C 1.835 178.325 176.600 -0.183 0.000 1.022 141 E CA 2.362 58.639 56.400 -0.204 0.000 0.823 141 E CB 0.002 29.702 29.700 0.000 0.000 0.744 141 E HN 0.688 nan 8.360 nan 0.000 0.456 142 S N 0.860 116.694 115.700 0.223 0.000 2.365 142 S HA -0.246 4.223 4.470 -0.000 0.000 0.225 142 S C 1.935 176.857 174.600 0.537 0.000 1.039 142 S CA 1.378 59.834 58.200 0.428 0.000 1.033 142 S CB -0.776 62.714 63.200 0.483 0.000 0.887 142 S HN 0.332 nan 8.310 nan 0.000 0.447 143 F N 2.244 122.409 119.950 0.358 0.000 2.075 143 F HA 0.036 4.562 4.527 -0.000 0.000 0.297 143 F C 2.118 178.137 175.800 0.365 0.000 1.113 143 F CA 1.383 59.403 58.000 0.034 0.000 1.218 143 F CB -0.686 38.292 39.000 -0.037 0.000 0.984 143 F HN 0.254 nan 8.300 nan 0.000 0.472 144 L N -0.854 120.591 121.223 0.370 0.000 2.127 144 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 144 L C 1.468 178.574 176.870 0.393 0.000 1.089 144 L CA 1.603 56.668 54.840 0.376 0.000 0.757 144 L CB -0.630 41.402 42.059 -0.044 0.000 0.899 144 L HN 0.093 nan 8.230 nan 0.000 0.434 145 F N -2.212 117.912 119.950 0.291 0.000 2.727 145 F HA 0.177 4.704 4.527 -0.000 0.000 0.302 145 F C 0.484 176.302 175.800 0.030 0.000 1.097 145 F CA -1.488 56.599 58.000 0.145 0.000 1.330 145 F CB -1.560 37.517 39.000 0.127 0.000 1.084 145 F HN -0.053 nan 8.300 nan 0.000 0.578 146 Y N 2.236 122.546 120.300 0.017 0.000 2.810 146 Y HA -0.024 4.526 4.550 -0.000 0.000 0.332 146 Y C 1.026 176.679 175.900 -0.413 0.000 1.243 146 Y CA 0.347 58.321 58.100 -0.209 0.000 1.537 146 Y CB 0.513 38.688 38.460 -0.475 0.000 1.265 146 Y HN 0.068 nan 8.280 nan 0.000 0.572 147 K N 2.678 122.515 120.400 -0.938 0.000 2.362 147 K HA 0.167 4.487 4.320 -0.000 0.000 0.203 147 K C -0.757 175.289 176.600 -0.923 0.000 1.198 147 K CA 0.627 56.462 56.287 -0.753 0.000 0.908 147 K CB 0.542 32.814 32.500 -0.379 0.000 1.236 147 K HN 0.694 nan 8.250 nan 0.000 0.487 148 E N -1.246 118.357 120.200 -0.995 0.000 2.409 148 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 148 E C -0.172 176.250 176.600 -0.296 0.000 1.079 148 E CA -0.612 55.432 56.400 -0.593 0.000 0.840 148 E CB 0.537 30.061 29.700 -0.294 0.000 1.309 148 E HN 0.138 nan 8.360 nan 0.000 0.447 149 G N -0.195 108.572 108.800 -0.055 0.000 2.660 149 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.247 149 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.247 149 G C -0.799 174.233 174.900 0.220 0.000 1.328 149 G CA -0.526 44.606 45.100 0.053 0.000 0.884 149 G HN 0.717 nan 8.290 nan 0.000 0.531 150 I N 0.818 121.497 120.570 0.182 0.000 2.352 150 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 150 I C 0.354 176.692 176.117 0.368 0.000 1.036 150 I CA -0.504 60.945 61.300 0.248 0.000 1.336 150 I CB 0.997 39.113 38.000 0.193 0.000 1.407 150 I HN 0.514 nan 8.210 nan 0.000 0.497 151 Y N 7.891 128.367 120.300 0.293 0.000 2.377 151 Y HA 0.266 4.816 4.550 -0.000 0.000 0.330 151 Y C -1.017 175.101 175.900 0.365 0.000 1.108 151 Y CA -0.357 57.933 58.100 0.316 0.000 1.308 151 Y CB 0.577 39.128 38.460 0.151 0.000 1.216 151 Y HN 0.406 nan 8.280 nan 0.000 0.518 152 F N 6.475 126.169 119.950 -0.426 0.000 2.941 152 F HA 0.284 4.811 4.527 -0.000 0.000 0.359 152 F C -1.440 174.154 175.800 -0.344 0.000 1.231 152 F CA -0.796 56.985 58.000 -0.364 0.000 1.089 152 F CB 0.722 39.539 39.000 -0.305 0.000 1.407 152 F HN 0.472 nan 8.300 nan 0.000 0.538 153 E N 8.223 128.025 120.200 -0.664 0.000 2.014 153 E HA 0.430 4.780 4.350 -0.000 0.000 0.275 153 E C -2.207 174.078 176.600 -0.525 0.000 0.997 153 E CA -2.820 53.252 56.400 -0.545 0.000 0.804 153 E CB 1.307 30.687 29.700 -0.533 0.000 1.090 153 E HN 0.320 nan 8.360 nan 0.000 0.401 154 P HA -0.146 nan 4.420 nan 0.000 0.218 154 P C 0.174 177.404 177.300 -0.118 0.000 1.146 154 P CA 1.263 64.305 63.100 -0.096 0.000 0.820 154 P CB 0.304 32.069 31.700 0.109 0.000 0.778 155 D N -2.567 117.725 120.400 -0.181 0.000 2.342 155 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 155 D C -0.171 175.999 176.300 -0.217 0.000 1.101 155 D CA -0.210 53.721 54.000 -0.116 0.000 0.837 155 D CB -0.429 40.390 40.800 0.032 0.000 0.938 155 D HN 0.019 nan 8.370 nan 0.000 0.508 156 c N 0.038 118.402 118.600 -0.393 0.000 2.689 156 c HA 0.467 5.037 4.570 -0.000 0.000 0.409 156 c C 0.562 174.543 174.090 -0.180 0.000 1.293 156 c CA -0.306 55.793 56.329 -0.383 0.000 2.136 156 c CB 0.339 42.461 42.510 -0.646 0.000 2.719 156 c HN 0.345 nan 8.230 nan 0.000 0.644 157 S N 1.086 116.721 115.700 -0.109 0.000 2.537 157 S HA 0.430 4.900 4.470 -0.000 0.000 0.301 157 S C 0.327 174.874 174.600 -0.088 0.000 1.092 157 S CA -0.499 57.663 58.200 -0.063 0.000 1.048 157 S CB 1.414 64.604 63.200 -0.017 0.000 1.053 157 S HN 0.772 nan 8.310 nan 0.000 0.501 158 S N 2.994 118.659 115.700 -0.058 0.000 2.572 158 S HA 0.248 4.718 4.470 -0.000 0.000 0.228 158 S C 0.740 175.314 174.600 -0.043 0.000 0.963 158 S CA -0.402 57.766 58.200 -0.052 0.000 0.939 158 S CB 0.036 63.224 63.200 -0.021 0.000 0.804 158 S HN 0.793 nan 8.310 nan 0.000 0.480 159 E N 1.471 121.647 120.200 -0.041 0.000 2.378 159 E HA 0.006 4.356 4.350 -0.000 0.000 0.200 159 E C -0.511 176.063 176.600 -0.044 0.000 0.882 159 E CA 0.296 56.675 56.400 -0.036 0.000 1.061 159 E CB 0.057 29.743 29.700 -0.024 0.000 1.049 159 E HN 0.447 nan 8.360 nan 0.000 0.494 160 D N 1.390 121.765 120.400 -0.041 0.000 2.631 160 D HA 0.183 4.823 4.640 -0.000 0.000 0.227 160 D C -0.346 175.919 176.300 -0.057 0.000 1.146 160 D CA -0.152 53.821 54.000 -0.045 0.000 1.009 160 D CB 0.007 40.786 40.800 -0.035 0.000 1.057 160 D HN -0.149 nan 8.370 nan 0.000 0.509 161 M N 1.531 121.088 119.600 -0.073 0.000 2.241 161 M HA 0.220 4.700 4.480 -0.000 0.000 0.335 161 M C 0.713 176.967 176.300 -0.078 0.000 1.122 161 M CA -0.004 55.242 55.300 -0.091 0.000 1.164 161 M CB 0.959 33.494 32.600 -0.108 0.000 1.459 161 M HN 0.323 nan 8.290 nan 0.000 0.461 162 D N -1.524 118.832 120.400 -0.074 0.000 2.497 162 D HA 0.079 4.719 4.640 -0.000 0.000 0.256 162 D C -0.594 175.721 176.300 0.026 0.000 1.273 162 D CA -0.054 53.924 54.000 -0.037 0.000 0.812 162 D CB -0.123 40.653 40.800 -0.039 0.000 1.190 162 D HN 0.563 nan 8.370 nan 0.000 0.524 163 H N 0.312 119.282 119.070 -0.168 0.000 2.689 163 H HA 0.641 5.197 4.556 -0.000 0.000 0.346 163 H C -0.387 174.824 175.328 -0.196 0.000 1.037 163 H CA -0.463 55.471 56.048 -0.190 0.000 1.234 163 H CB 1.836 31.396 29.762 -0.337 0.000 1.572 163 H HN 0.047 nan 8.280 nan 0.000 0.524 164 G N 3.570 112.110 108.800 -0.434 0.000 2.353 164 G HA2 0.534 4.494 3.960 -0.000 0.000 0.284 164 G HA3 0.534 4.494 3.960 -0.000 0.000 0.284 164 G C -0.545 173.937 174.900 -0.696 0.000 1.172 164 G CA 0.199 45.050 45.100 -0.415 0.000 0.854 164 G HN 0.715 nan 8.290 nan 0.000 0.485 165 V N 0.258 119.896 119.914 -0.459 0.000 3.080 165 V HA 0.846 4.965 4.120 -0.000 0.000 0.311 165 V C -1.216 174.776 176.094 -0.171 0.000 1.389 165 V CA -1.300 60.770 62.300 -0.382 0.000 1.049 165 V CB 1.599 33.188 31.823 -0.391 0.000 1.078 165 V HN 0.723 nan 8.190 nan 0.000 0.468 166 L N 0.456 121.619 121.223 -0.100 0.000 2.385 166 L HA 0.822 5.162 4.340 -0.000 0.000 0.273 166 L C -0.835 176.085 176.870 0.082 0.000 0.990 166 L CA -0.388 54.457 54.840 0.007 0.000 0.821 166 L CB 1.987 44.066 42.059 0.034 0.000 1.279 166 L HN 0.642 nan 8.230 nan 0.000 0.412 167 V N 5.712 125.703 119.914 0.128 0.000 2.383 167 V HA 0.231 4.351 4.120 -0.000 0.000 0.275 167 V C 0.843 177.113 176.094 0.293 0.000 1.036 167 V CA 0.009 62.444 62.300 0.225 0.000 0.889 167 V CB 1.377 33.322 31.823 0.203 0.000 0.985 167 V HN 0.695 nan 8.190 nan 0.000 0.459 168 V N 2.047 122.167 119.914 0.343 0.000 3.660 168 V HA 0.774 4.894 4.120 -0.000 0.000 0.276 168 V C 0.743 177.027 176.094 0.317 0.000 1.317 168 V CA 0.994 63.519 62.300 0.374 0.000 1.097 168 V CB -0.184 31.856 31.823 0.361 0.000 0.863 168 V HN 0.996 nan 8.190 nan 0.000 0.438 169 G N -0.129 108.834 108.800 0.273 0.000 2.356 169 G HA2 0.512 4.472 3.960 -0.000 0.000 0.281 169 G HA3 0.512 4.472 3.960 -0.000 0.000 0.281 169 G C -1.584 173.441 174.900 0.209 0.000 1.246 169 G CA -0.064 45.069 45.100 0.055 0.000 0.889 169 G HN 1.104 nan 8.290 nan 0.000 0.486 170 Y N -2.185 118.103 120.300 -0.019 0.000 2.662 170 Y HA 0.821 5.371 4.550 -0.000 0.000 0.334 170 Y C 0.062 175.728 175.900 -0.389 0.000 1.185 170 Y CA -0.581 57.389 58.100 -0.216 0.000 1.074 170 Y CB 1.018 39.291 38.460 -0.312 0.000 1.330 170 Y HN 1.848 nan 8.280 nan 0.000 0.458 171 G N 0.764 109.219 108.800 -0.575 0.000 2.570 171 G HA2 0.646 4.606 3.960 -0.000 0.000 0.310 171 G HA3 0.646 4.606 3.960 -0.000 0.000 0.310 171 G C -2.102 172.472 174.900 -0.544 0.000 1.266 171 G CA -0.383 44.441 45.100 -0.460 0.000 0.825 171 G HN 1.258 nan 8.290 nan 0.000 0.483 172 F N -1.184 118.593 119.950 -0.289 0.000 2.645 172 F HA 0.852 5.379 4.527 -0.000 0.000 0.310 172 F C -0.647 175.265 175.800 0.186 0.000 1.102 172 F CA -1.399 56.585 58.000 -0.026 0.000 0.952 172 F CB 1.104 40.064 39.000 -0.066 0.000 1.326 172 F HN 0.564 nan 8.300 nan 0.000 0.456 173 E N 0.653 121.004 120.200 0.252 0.000 2.259 173 E HA 0.658 5.008 4.350 -0.000 0.000 0.257 173 E C -0.838 175.844 176.600 0.136 0.000 0.998 173 E CA -1.190 55.268 56.400 0.098 0.000 0.866 173 E CB 1.778 31.542 29.700 0.106 0.000 1.220 173 E HN 0.653 nan 8.360 nan 0.000 0.415 181 K N 0.912 121.373 120.400 0.102 0.000 2.123 181 K HA 0.472 4.792 4.320 -0.000 0.000 0.259 181 K C -1.089 175.544 176.600 0.055 0.000 0.960 181 K CA -0.508 55.789 56.287 0.018 0.000 0.872 181 K CB 1.461 33.878 32.500 -0.137 0.000 1.079 181 K HN 0.223 nan 8.250 nan 0.000 0.440 182 Y N -2.057 118.213 120.300 -0.049 0.000 2.597 182 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 182 Y C -1.735 174.127 175.900 -0.063 0.000 1.097 182 Y CA -1.622 56.471 58.100 -0.012 0.000 1.037 182 Y CB 0.681 39.212 38.460 0.117 0.000 1.305 182 Y HN 0.500 nan 8.280 nan 0.000 0.463 183 W N 3.024 124.535 121.300 0.352 0.000 2.390 183 W HA 0.584 5.244 4.660 -0.000 0.000 0.312 183 W C -0.679 176.094 176.519 0.424 0.000 1.123 183 W CA -0.816 56.712 57.345 0.304 0.000 1.202 183 W CB 1.611 31.215 29.460 0.241 0.000 1.251 183 W HN 0.477 nan 8.180 nan 0.000 0.511 184 L N 4.875 126.456 121.223 0.596 0.000 2.283 184 L HA 0.368 4.708 4.340 -0.000 0.000 0.287 184 L C -0.610 176.541 176.870 0.467 0.000 1.073 184 L CA -0.366 54.783 54.840 0.516 0.000 0.822 184 L CB 0.113 42.401 42.059 0.382 0.000 1.186 184 L HN 0.170 nan 8.230 nan 0.000 0.436 185 V N 5.609 125.786 119.914 0.438 0.000 2.459 185 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 185 V C 0.079 176.306 176.094 0.222 0.000 1.029 185 V CA -0.796 61.690 62.300 0.310 0.000 0.874 185 V CB 1.919 33.878 31.823 0.227 0.000 0.985 185 V HN 0.602 nan 8.190 nan 0.000 0.438 186 K N 3.806 124.215 120.400 0.015 0.000 2.213 186 K HA 0.406 4.726 4.320 -0.000 0.000 0.270 186 K C -0.612 175.812 176.600 -0.294 0.000 1.002 186 K CA -0.485 55.549 56.287 -0.422 0.000 0.868 186 K CB 1.019 33.325 32.500 -0.325 0.000 1.093 186 K HN 0.715 nan 8.250 nan 0.000 0.454 187 N N 0.654 119.148 118.700 -0.344 0.000 2.483 187 N HA 0.199 4.939 4.740 -0.000 0.000 0.285 187 N C -0.738 174.579 175.510 -0.321 0.000 1.210 187 N CA -0.525 52.292 53.050 -0.388 0.000 0.931 187 N CB 1.640 39.761 38.487 -0.610 0.000 1.220 187 N HN 0.504 nan 8.380 nan 0.000 0.542 188 S N 0.137 115.629 115.700 -0.347 0.000 2.525 188 S HA 0.265 4.735 4.470 -0.000 0.000 0.242 188 S C -0.421 174.111 174.600 -0.112 0.000 1.164 188 S CA -0.651 57.375 58.200 -0.291 0.000 1.154 188 S CB -0.567 62.353 63.200 -0.466 0.000 0.875 188 S HN 0.547 nan 8.310 nan 0.000 0.482 189 W N 2.057 123.156 121.300 -0.334 0.000 2.966 189 W HA 0.587 5.247 4.660 -0.000 0.000 0.406 189 W C 1.115 177.558 176.519 -0.127 0.000 1.027 189 W CA -0.467 56.693 57.345 -0.309 0.000 1.930 189 W CB -0.215 28.922 29.460 -0.539 0.000 1.144 189 W HN 0.775 nan 8.180 nan 0.000 0.626 190 G N 0.790 109.647 108.800 0.095 0.000 2.781 190 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.683 190 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.683 190 G C 0.544 175.550 174.900 0.177 0.000 1.390 190 G CA -0.310 44.851 45.100 0.101 0.000 0.850 190 G HN 0.234 nan 8.290 nan 0.000 0.557 191 E N 0.093 120.381 120.200 0.146 0.000 2.427 191 E HA -0.012 4.337 4.350 -0.000 0.000 0.196 191 E C 1.608 178.307 176.600 0.167 0.000 1.028 191 E CA 0.744 57.243 56.400 0.164 0.000 0.864 191 E CB 0.108 29.882 29.700 0.123 0.000 0.813 191 E HN 0.504 nan 8.360 nan 0.000 0.514 192 E N -0.256 120.043 120.200 0.164 0.000 2.502 192 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 192 E C -0.171 176.547 176.600 0.198 0.000 1.062 192 E CA 0.237 56.720 56.400 0.138 0.000 0.867 192 E CB -0.161 29.600 29.700 0.103 0.000 0.888 192 E HN 0.251 nan 8.360 nan 0.000 0.510 193 W N 0.986 122.336 121.300 0.085 0.000 2.627 193 W HA 0.443 5.103 4.660 -0.000 0.000 0.339 193 W C 1.005 177.595 176.519 0.118 0.000 1.058 193 W CA 0.437 57.853 57.345 0.118 0.000 1.223 193 W CB 0.909 30.492 29.460 0.205 0.000 1.389 193 W HN 0.232 nan 8.180 nan 0.000 0.541 194 G N 3.873 112.013 108.800 -1.100 0.000 2.594 194 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.297 194 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.297 194 G C -0.180 174.517 174.900 -0.338 0.000 1.273 194 G CA 0.583 45.104 45.100 -0.965 0.000 0.974 194 G HN 0.732 nan 8.290 nan 0.000 0.552 195 M N 1.999 121.546 119.600 -0.089 0.000 2.435 195 M HA 0.421 4.901 4.480 -0.000 0.000 0.344 195 M C 1.380 177.766 176.300 0.143 0.000 1.329 195 M CA 0.847 56.153 55.300 0.010 0.000 1.320 195 M CB 0.361 32.998 32.600 0.062 0.000 1.309 195 M HN 1.988 nan 8.290 nan 0.000 0.451 196 G N 1.833 110.698 108.800 0.109 0.000 2.296 196 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.282 196 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.282 196 G C 0.823 175.894 174.900 0.284 0.000 1.014 196 G CA 0.662 45.868 45.100 0.176 0.000 0.812 196 G HN 1.200 nan 8.290 nan 0.000 0.508 197 G N -2.791 106.196 108.800 0.312 0.000 2.232 197 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 197 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 197 G C 0.447 175.553 174.900 0.343 0.000 0.996 197 G CA 0.611 45.926 45.100 0.359 0.000 0.626 197 G HN 1.070 nan 8.290 nan 0.000 0.509 198 Y N -0.567 119.903 120.300 0.284 0.000 2.418 198 Y HA 0.746 5.296 4.550 -0.000 0.000 0.327 198 Y C 0.660 176.712 175.900 0.253 0.000 1.309 198 Y CA -0.084 58.174 58.100 0.264 0.000 1.423 198 Y CB 1.779 40.334 38.460 0.160 0.000 1.423 198 Y HN 0.494 nan 8.280 nan 0.000 0.532 199 V N 0.631 120.762 119.914 0.362 0.000 3.077 199 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 199 V C -1.853 174.335 176.094 0.157 0.000 1.276 199 V CA -1.199 61.136 62.300 0.058 0.000 0.993 199 V CB 2.269 33.940 31.823 -0.253 0.000 1.076 199 V HN 0.710 nan 8.190 nan 0.000 0.434 200 K N 6.548 127.020 120.400 0.119 0.000 2.404 200 K HA 0.542 4.862 4.320 -0.000 0.000 0.257 200 K C -0.716 176.074 176.600 0.317 0.000 1.026 200 K CA -0.630 55.777 56.287 0.200 0.000 0.951 200 K CB 1.259 33.696 32.500 -0.104 0.000 1.203 200 K HN 0.558 nan 8.250 nan 0.000 0.446 201 M N 2.088 121.950 119.600 0.437 0.000 2.185 201 M HA 0.183 4.662 4.480 -0.000 0.000 0.357 201 M C 0.444 177.091 176.300 0.577 0.000 1.260 201 M CA -0.536 55.084 55.300 0.532 0.000 1.124 201 M CB 0.778 33.688 32.600 0.518 0.000 1.600 201 M HN 0.605 nan 8.290 nan 0.000 0.467 202 A N 4.314 127.437 122.820 0.504 0.000 2.573 202 A HA 0.018 4.338 4.320 -0.000 0.000 0.250 202 A C 0.372 178.191 177.584 0.391 0.000 1.049 202 A CA 0.427 52.680 52.037 0.360 0.000 0.767 202 A CB -0.264 18.864 19.000 0.213 0.000 0.965 202 A HN 0.811 nan 8.150 nan 0.000 0.514 203 K N 2.242 122.718 120.400 0.128 0.000 2.138 203 K HA 0.352 4.672 4.320 -0.000 0.000 0.263 203 K C -0.639 175.947 176.600 -0.023 0.000 0.965 203 K CA -0.428 55.770 56.287 -0.147 0.000 0.868 203 K CB 0.598 32.548 32.500 -0.916 0.000 1.083 203 K HN 0.714 nan 8.250 nan 0.000 0.443 204 D N 2.071 122.523 120.400 0.086 0.000 2.870 204 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 204 D C -0.658 175.699 176.300 0.095 0.000 1.147 204 D CA 0.614 54.653 54.000 0.064 0.000 0.757 204 D CB -0.338 40.428 40.800 -0.055 0.000 1.091 204 D HN 0.528 nan 8.370 nan 0.000 0.429 205 R N 0.396 121.002 120.500 0.177 0.000 3.472 205 R HA 0.246 4.586 4.340 -0.000 0.000 0.322 205 R C 0.377 176.811 176.300 0.223 0.000 1.330 205 R CA -0.518 55.692 56.100 0.182 0.000 1.387 205 R CB -0.069 30.365 30.300 0.222 0.000 1.446 205 R HN 0.230 nan 8.270 nan 0.000 0.628 206 R N 0.995 121.595 120.500 0.167 0.000 3.267 206 R HA -0.238 4.102 4.340 -0.000 0.000 0.254 206 R C -0.237 176.158 176.300 0.158 0.000 0.993 206 R CA 0.595 56.781 56.100 0.144 0.000 0.670 206 R CB -1.743 28.636 30.300 0.130 0.000 1.125 206 R HN 0.548 nan 8.270 nan 0.000 0.434 207 N N 0.572 119.381 118.700 0.183 0.000 2.688 207 N HA -0.235 4.505 4.740 -0.000 0.000 0.258 207 N C -0.453 175.147 175.510 0.150 0.000 1.016 207 N CA 1.360 54.503 53.050 0.155 0.000 0.747 207 N CB -0.635 37.898 38.487 0.077 0.000 0.895 207 N HN 0.568 nan 8.380 nan 0.000 0.543 208 H N 1.014 120.158 119.070 0.123 0.000 3.157 208 H HA 0.115 4.671 4.556 -0.000 0.000 0.299 208 H C 1.297 176.635 175.328 0.017 0.000 0.961 208 H CA 1.334 57.420 56.048 0.063 0.000 1.428 208 H CB -0.082 29.758 29.762 0.130 0.000 1.459 208 H HN 0.485 nan 8.280 nan 0.000 0.566 209 c N 2.770 121.084 118.600 -0.476 0.000 4.570 209 c HA -0.194 4.376 4.570 -0.000 0.000 0.280 209 c C 1.672 175.652 174.090 -0.183 0.000 1.622 209 c CA 1.272 57.381 56.329 -0.367 0.000 1.837 209 c CB -2.196 40.084 42.510 -0.382 0.000 1.869 209 c HN 1.509 nan 8.230 nan 0.000 0.686 210 G N -0.289 108.440 108.800 -0.118 0.000 2.149 210 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 210 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 210 G C 0.209 175.032 174.900 -0.129 0.000 1.018 210 G CA 0.464 45.506 45.100 -0.096 0.000 0.728 210 G HN 1.028 nan 8.290 nan 0.000 0.508 211 I N -0.959 119.515 120.570 -0.160 0.000 2.502 211 I HA 0.140 4.310 4.170 -0.000 0.000 0.258 211 I C 2.463 178.391 176.117 -0.315 0.000 1.172 211 I CA 2.058 63.188 61.300 -0.283 0.000 1.430 211 I CB -0.541 37.153 38.000 -0.510 0.000 1.086 211 I HN 0.534 nan 8.210 nan 0.000 0.440 212 A N -0.695 121.987 122.820 -0.229 0.000 2.465 212 A HA 0.345 4.665 4.320 -0.000 0.000 0.255 212 A C 1.999 179.531 177.584 -0.087 0.000 1.274 212 A CA 0.075 52.007 52.037 -0.174 0.000 0.920 212 A CB -0.318 18.606 19.000 -0.127 0.000 1.033 212 A HN 0.270 nan 8.150 nan 0.000 0.516 213 S N -0.215 115.434 115.700 -0.084 0.000 2.458 213 S HA 0.287 4.757 4.470 -0.000 0.000 0.223 213 S C 1.149 175.718 174.600 -0.051 0.000 1.019 213 S CA 0.829 58.995 58.200 -0.056 0.000 0.937 213 S CB 0.261 63.427 63.200 -0.057 0.000 0.788 213 S HN 0.847 nan 8.310 nan 0.000 0.511 214 A N 0.959 123.739 122.820 -0.066 0.000 3.234 214 A HA 0.750 5.070 4.320 -0.000 0.000 0.247 214 A C 0.024 177.585 177.584 -0.039 0.000 0.938 214 A CA -0.436 51.569 52.037 -0.053 0.000 1.039 214 A CB 0.010 18.963 19.000 -0.079 0.000 1.197 214 A HN 0.316 nan 8.150 nan 0.000 0.498 215 A N 0.935 123.742 122.820 -0.021 0.000 2.331 215 A HA 0.838 5.158 4.320 -0.000 0.000 0.283 215 A C 0.464 178.099 177.584 0.085 0.000 1.142 215 A CA 0.399 52.444 52.037 0.014 0.000 0.812 215 A CB 0.324 19.317 19.000 -0.012 0.000 1.074 215 A HN 1.803 nan 8.150 nan 0.000 0.497 216 S N 0.565 116.355 115.700 0.150 0.000 2.611 216 S HA 0.772 5.242 4.470 -0.000 0.000 0.268 216 S C -1.014 173.754 174.600 0.281 0.000 1.156 216 S CA -0.481 57.832 58.200 0.189 0.000 0.817 216 S CB 0.813 64.137 63.200 0.206 0.000 1.122 216 S HN 1.835 nan 8.310 nan 0.000 0.466 217 Y N -1.654 118.688 120.300 0.070 0.000 2.571 217 Y HA 0.900 5.450 4.550 -0.000 0.000 0.341 217 Y C -3.377 172.290 175.900 -0.389 0.000 1.076 217 Y CA -2.401 55.614 58.100 -0.140 0.000 1.029 217 Y CB 1.379 39.797 38.460 -0.070 0.000 1.308 217 Y HN 0.605 nan 8.280 nan 0.000 0.461 218 P HA 0.218 nan 4.420 nan 0.000 0.290 218 P C -0.743 176.492 177.300 -0.109 0.000 1.275 218 P CA -0.348 62.387 63.100 -0.608 0.000 0.841 218 P CB 1.919 33.028 31.700 -0.984 0.000 1.042 219 T N -0.217 114.292 114.554 -0.074 0.000 2.733 219 T HA 0.507 4.857 4.350 -0.000 0.000 0.294 219 T C 0.456 175.154 174.700 -0.003 0.000 0.956 219 T CA -0.535 61.574 62.100 0.015 0.000 0.987 219 T CB 0.144 69.004 68.868 -0.014 0.000 0.920 219 T HN 0.355 nan 8.240 nan 0.000 0.470 220 V N 0.000 119.918 119.914 0.007 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 220 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556