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 2vhs_1_D DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGASYAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDV GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFSSDcSSSS LNHAMLVVGY GFISXXXXXQ 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 0.000 177.614 177.584 0.050 0.000 1.274 1 A CA 0.000 52.064 52.037 0.045 0.000 0.836 1 A CB 0.000 19.036 19.000 0.060 0.000 0.831 2 P HA 0.380 nan 4.420 nan 0.000 0.271 2 P C 0.360 177.731 177.300 0.118 0.000 1.216 2 P CA -0.275 62.843 63.100 0.031 0.000 0.776 2 P CB 0.807 32.468 31.700 -0.066 0.000 0.881 3 R N 0.307 120.859 120.500 0.087 0.000 2.193 3 R HA 0.097 4.436 4.340 -0.001 0.000 0.213 3 R C 0.199 176.639 176.300 0.233 0.000 1.055 3 R CA 0.669 56.862 56.100 0.155 0.000 0.995 3 R CB 0.200 30.546 30.300 0.077 0.000 0.893 3 R HN 0.467 nan 8.270 nan 0.000 0.459 4 S N -0.139 115.561 115.700 0.000 0.000 2.538 4 S HA 0.479 4.949 4.470 -0.001 0.000 0.288 4 S C -1.030 173.265 174.600 -0.509 0.000 1.108 4 S CA -0.721 57.336 58.200 -0.239 0.000 0.971 4 S CB 2.984 66.101 63.200 -0.138 0.000 1.041 4 S HN -0.166 nan 8.310 nan 0.000 0.483 5 V N 2.392 121.817 119.914 -0.814 0.000 2.760 5 V HA 0.623 4.742 4.120 -0.001 0.000 0.309 5 V C -1.330 174.410 176.094 -0.589 0.000 1.077 5 V CA -0.619 61.194 62.300 -0.812 0.000 0.910 5 V CB 2.163 33.356 31.823 -1.050 0.000 1.008 5 V HN 0.901 nan 8.190 nan 0.000 0.424 6 D N 2.512 122.580 120.400 -0.552 0.000 2.323 6 D HA 0.255 4.895 4.640 -0.001 0.000 0.242 6 D C 0.059 176.164 176.300 -0.326 0.000 1.347 6 D CA -0.438 53.366 54.000 -0.326 0.000 0.988 6 D CB 0.934 41.612 40.800 -0.204 0.000 1.314 6 D HN 0.490 nan 8.370 nan 0.000 0.564 7 W N 2.415 123.636 121.300 -0.133 0.000 2.611 7 W HA 0.021 4.681 4.660 -0.001 0.000 0.251 7 W C 2.111 178.587 176.519 -0.072 0.000 1.265 7 W CA -0.042 57.195 57.345 -0.179 0.000 1.295 7 W CB 0.218 29.545 29.460 -0.222 0.000 1.129 7 W HN 0.271 nan 8.180 nan 0.000 0.630 8 R N 0.469 121.042 120.500 0.121 0.000 2.120 8 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 8 R C 1.595 177.912 176.300 0.028 0.000 1.123 8 R CA 1.434 57.572 56.100 0.064 0.000 0.975 8 R CB -0.428 29.857 30.300 -0.025 0.000 0.866 8 R HN 0.351 nan 8.270 nan 0.000 0.446 9 E N 0.302 120.495 120.200 -0.012 0.000 2.347 9 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 9 E C 1.168 177.790 176.600 0.036 0.000 1.008 9 E CA 0.607 56.996 56.400 -0.019 0.000 0.852 9 E CB 0.261 29.918 29.700 -0.072 0.000 0.783 9 E HN 0.117 nan 8.360 nan 0.000 0.505 10 K N -0.649 119.818 120.400 0.111 0.000 2.358 10 K HA 0.121 4.440 4.320 -0.001 0.000 0.197 10 K C 0.919 177.654 176.600 0.224 0.000 1.025 10 K CA 0.549 56.988 56.287 0.253 0.000 1.104 10 K CB 1.434 34.179 32.500 0.408 0.000 0.855 10 K HN 0.215 nan 8.250 nan 0.000 0.531 11 G N 1.229 110.024 108.800 -0.008 0.000 2.132 11 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 11 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 11 G C 0.395 174.736 174.900 -0.932 0.000 0.989 11 G CA -0.037 44.794 45.100 -0.448 0.000 0.676 11 G HN 0.267 nan 8.290 nan 0.000 0.522 12 Y N -0.316 119.669 120.300 -0.525 0.000 2.511 12 Y HA 0.419 4.968 4.550 -0.001 0.000 0.279 12 Y C 1.348 177.157 175.900 -0.152 0.000 1.157 12 Y CA 0.462 58.354 58.100 -0.347 0.000 1.300 12 Y CB 0.761 39.184 38.460 -0.063 0.000 1.052 12 Y HN 0.206 nan 8.280 nan 0.000 0.529 13 V N 0.674 120.614 119.914 0.044 0.000 2.483 13 V HA 0.272 4.391 4.120 -0.001 0.000 0.297 13 V C 0.121 176.256 176.094 0.069 0.000 1.027 13 V CA -1.248 61.113 62.300 0.103 0.000 0.855 13 V CB 1.414 33.351 31.823 0.191 0.000 0.995 13 V HN 0.184 nan 8.190 nan 0.000 0.424 14 T N 3.628 118.223 114.554 0.069 0.000 2.813 14 T HA 0.457 4.807 4.350 -0.001 0.000 0.297 14 T C -2.342 172.418 174.700 0.101 0.000 1.036 14 T CA -1.399 60.741 62.100 0.065 0.000 1.044 14 T CB 0.798 69.698 68.868 0.053 0.000 0.993 14 T HN 0.448 nan 8.240 nan 0.000 0.535 15 P HA 0.153 nan 4.420 nan 0.000 0.269 15 P C -0.340 177.017 177.300 0.094 0.000 1.217 15 P CA -0.555 62.612 63.100 0.112 0.000 0.783 15 P CB 0.187 31.940 31.700 0.088 0.000 0.898 16 V N 2.356 122.324 119.914 0.090 0.000 2.673 16 V HA -0.010 4.110 4.120 -0.001 0.000 0.303 16 V C 0.901 177.008 176.094 0.022 0.000 1.046 16 V CA 0.705 63.010 62.300 0.009 0.000 1.126 16 V CB -0.314 31.497 31.823 -0.019 0.000 0.934 16 V HN 0.479 nan 8.190 nan 0.000 0.487 17 K N 3.291 123.688 120.400 -0.005 0.000 2.288 17 K HA 0.485 4.805 4.320 -0.001 0.000 0.234 17 K C -0.375 176.148 176.600 -0.128 0.000 1.037 17 K CA -0.990 55.303 56.287 0.011 0.000 0.914 17 K CB 0.872 33.477 32.500 0.176 0.000 1.197 17 K HN 0.542 nan 8.250 nan 0.000 0.471 18 N N 1.639 120.247 118.700 -0.153 0.000 2.519 18 N HA 0.012 4.752 4.740 -0.001 0.000 0.286 18 N C -0.044 175.295 175.510 -0.284 0.000 1.079 18 N CA -0.197 52.743 53.050 -0.183 0.000 0.878 18 N CB 1.485 39.966 38.487 -0.010 0.000 1.375 18 N HN 0.647 nan 8.380 nan 0.000 0.514 19 Q N 2.368 121.831 119.800 -0.561 0.000 2.436 19 Q HA 0.156 4.496 4.340 -0.001 0.000 0.209 19 Q C 1.016 177.112 176.000 0.160 0.000 0.965 19 Q CA 0.634 56.199 55.803 -0.398 0.000 0.910 19 Q CB 0.005 28.431 28.738 -0.520 0.000 0.980 19 Q HN 0.679 nan 8.270 nan 0.000 0.491 20 G N 1.717 110.554 108.800 0.062 0.000 2.596 20 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.295 20 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.295 20 G C 0.256 175.158 174.900 0.004 0.000 1.240 20 G CA 0.378 45.507 45.100 0.048 0.000 0.985 20 G HN 0.385 nan 8.290 nan 0.000 0.555 21 Q N -0.520 119.283 119.800 0.006 0.000 2.280 21 Q HA 0.215 4.555 4.340 -0.001 0.000 0.202 21 Q C 0.998 177.008 176.000 0.017 0.000 0.903 21 Q CA 0.547 56.338 55.803 -0.020 0.000 0.948 21 Q CB -0.103 28.616 28.738 -0.033 0.000 1.058 21 Q HN 0.683 nan 8.270 nan 0.000 0.493 22 c N 0.576 119.220 118.600 0.073 0.000 2.295 22 c HA 0.688 5.258 4.570 -0.001 0.000 0.331 22 c C 1.278 175.454 174.090 0.144 0.000 1.280 22 c CA -0.598 55.797 56.329 0.109 0.000 1.746 22 c CB 0.193 42.791 42.510 0.145 0.000 2.328 22 c HN 0.556 nan 8.230 nan 0.000 0.521 23 G N 4.685 113.561 108.800 0.128 0.000 3.213 23 G HA2 0.458 4.418 3.960 -0.001 0.000 0.263 23 G HA3 0.458 4.418 3.960 -0.001 0.000 0.263 23 G C 0.570 175.599 174.900 0.216 0.000 0.829 23 G CA 0.399 45.590 45.100 0.151 0.000 1.983 23 G HN 1.376 nan 8.290 nan 0.000 0.616 24 A N 0.995 123.926 122.820 0.186 0.000 2.676 24 A HA 0.447 4.767 4.320 -0.001 0.000 0.297 24 A C 1.990 179.532 177.584 -0.071 0.000 1.132 24 A CA 0.531 52.581 52.037 0.021 0.000 0.972 24 A CB -0.087 18.915 19.000 0.004 0.000 1.197 24 A HN 0.729 nan 8.150 nan 0.000 0.524 25 S N 0.107 115.836 115.700 0.048 0.000 2.400 25 S HA -0.317 4.153 4.470 -0.001 0.000 0.232 25 S C 1.899 176.429 174.600 -0.117 0.000 1.025 25 S CA 1.732 59.894 58.200 -0.064 0.000 0.993 25 S CB -1.159 61.879 63.200 -0.270 0.000 0.808 25 S HN 1.025 nan 8.310 nan 0.000 0.478 26 Y N 1.959 122.206 120.300 -0.088 0.000 2.193 26 Y HA 0.038 4.588 4.550 -0.001 0.000 0.285 26 Y C 2.494 178.298 175.900 -0.159 0.000 1.166 26 Y CA 0.397 58.404 58.100 -0.156 0.000 1.181 26 Y CB -1.215 37.142 38.460 -0.171 0.000 0.976 26 Y HN 0.326 nan 8.280 nan 0.000 0.520 27 A N 0.336 122.611 122.820 -0.909 0.000 1.897 27 A HA -0.021 4.298 4.320 -0.001 0.000 0.215 27 A C 1.941 179.228 177.584 -0.494 0.000 1.181 27 A CA 1.313 52.917 52.037 -0.721 0.000 0.620 27 A CB -1.298 17.164 19.000 -0.896 0.000 0.821 27 A HN 0.495 nan 8.150 nan 0.000 0.443 28 F N -0.018 119.705 119.950 -0.378 0.000 2.186 28 F HA -0.104 4.423 4.527 -0.001 0.000 0.299 28 F C 2.951 178.626 175.800 -0.208 0.000 1.090 28 F CA 1.497 59.325 58.000 -0.287 0.000 1.307 28 F CB -0.399 38.417 39.000 -0.307 0.000 1.019 28 F HN 0.258 nan 8.300 nan 0.000 0.489 29 S N -0.141 115.527 115.700 -0.052 0.000 2.368 29 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 29 S C 2.282 176.878 174.600 -0.006 0.000 1.030 29 S CA 1.134 59.300 58.200 -0.057 0.000 0.999 29 S CB -0.502 62.633 63.200 -0.108 0.000 0.844 29 S HN 0.288 nan 8.310 nan 0.000 0.459 30 A N 0.979 123.754 122.820 -0.075 0.000 1.873 30 A HA -0.058 4.261 4.320 -0.001 0.000 0.215 30 A C 2.477 180.147 177.584 0.142 0.000 1.186 30 A CA 2.318 54.360 52.037 0.008 0.000 0.616 30 A CB -1.687 17.159 19.000 -0.257 0.000 0.823 30 A HN 0.763 nan 8.150 nan 0.000 0.442 31 T N -2.353 112.188 114.554 -0.022 0.000 2.788 31 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 31 T C 1.922 176.640 174.700 0.029 0.000 1.044 31 T CA 1.654 63.742 62.100 -0.020 0.000 1.139 31 T CB -1.045 67.734 68.868 -0.149 0.000 0.867 31 T HN 0.438 nan 8.240 nan 0.000 0.454 32 G N 1.487 110.305 108.800 0.030 0.000 2.446 32 G HA2 0.007 3.966 3.960 -0.001 0.000 0.217 32 G HA3 0.007 3.966 3.960 -0.001 0.000 0.217 32 G C 1.939 176.889 174.900 0.082 0.000 1.168 32 G CA 0.986 46.120 45.100 0.056 0.000 0.771 32 G HN 0.761 nan 8.290 nan 0.000 0.551 33 A N 0.344 123.238 122.820 0.123 0.000 1.898 33 A HA 0.153 4.472 4.320 -0.001 0.000 0.216 33 A C 2.453 180.075 177.584 0.063 0.000 1.181 33 A CA 1.213 53.322 52.037 0.120 0.000 0.620 33 A CB -0.391 18.747 19.000 0.229 0.000 0.819 33 A HN 0.349 nan 8.150 nan 0.000 0.442 34 L N -0.801 120.480 121.223 0.096 0.000 2.056 34 L HA -0.203 4.137 4.340 -0.001 0.000 0.207 34 L C 2.583 179.477 176.870 0.040 0.000 1.078 34 L CA 1.581 56.450 54.840 0.047 0.000 0.749 34 L CB -0.511 41.609 42.059 0.101 0.000 0.901 34 L HN 0.463 nan 8.230 nan 0.000 0.433 35 E N -0.171 120.060 120.200 0.051 0.000 2.085 35 E HA -0.212 4.137 4.350 -0.001 0.000 0.194 35 E C 2.170 178.796 176.600 0.043 0.000 0.994 35 E CA 1.220 57.648 56.400 0.046 0.000 0.801 35 E CB -0.334 29.392 29.700 0.044 0.000 0.743 35 E HN 0.565 nan 8.360 nan 0.000 0.453 36 G N 0.566 109.395 108.800 0.048 0.000 2.404 36 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.215 36 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.215 36 G C 1.513 176.417 174.900 0.007 0.000 1.174 36 G CA 0.408 45.549 45.100 0.068 0.000 0.780 36 G HN 0.084 nan 8.290 nan 0.000 0.537 37 Q N -0.314 119.482 119.800 -0.005 0.000 2.172 37 Q HA 0.104 4.444 4.340 -0.001 0.000 0.200 37 Q C 2.692 178.667 176.000 -0.042 0.000 0.964 37 Q CA 0.548 56.333 55.803 -0.029 0.000 0.855 37 Q CB -0.329 28.392 28.738 -0.028 0.000 0.918 37 Q HN 0.358 nan 8.270 nan 0.000 0.444 38 M N -0.591 118.998 119.600 -0.019 0.000 2.117 38 M HA -0.105 4.375 4.480 -0.001 0.000 0.262 38 M C 2.022 178.292 176.300 -0.051 0.000 1.065 38 M CA 1.006 56.294 55.300 -0.020 0.000 1.114 38 M CB -1.068 31.540 32.600 0.014 0.000 1.361 38 M HN 0.133 nan 8.290 nan 0.000 0.408 39 F N 1.104 120.927 119.950 -0.211 0.000 2.102 39 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 39 F C 2.655 178.229 175.800 -0.377 0.000 1.105 39 F CA 1.813 59.627 58.000 -0.310 0.000 1.239 39 F CB -0.403 38.323 39.000 -0.456 0.000 0.991 39 F HN 0.074 nan 8.300 nan 0.000 0.474 40 R N 0.609 120.884 120.500 -0.376 0.000 2.117 40 R HA -0.236 4.103 4.340 -0.001 0.000 0.243 40 R C 2.405 178.565 176.300 -0.234 0.000 1.143 40 R CA 2.022 57.946 56.100 -0.293 0.000 0.968 40 R CB -0.344 29.917 30.300 -0.065 0.000 0.863 40 R HN 0.355 nan 8.270 nan 0.000 0.444 41 K N -0.746 119.540 120.400 -0.188 0.000 2.044 41 K HA -0.070 4.249 4.320 -0.001 0.000 0.204 41 K C 1.736 178.232 176.600 -0.174 0.000 1.049 41 K CA 1.741 57.946 56.287 -0.137 0.000 0.945 41 K CB 0.112 32.561 32.500 -0.085 0.000 0.724 41 K HN 0.341 nan 8.250 nan 0.000 0.440 42 T N -4.140 110.283 114.554 -0.218 0.000 2.990 42 T HA 0.214 4.564 4.350 -0.001 0.000 0.250 42 T C 1.244 175.775 174.700 -0.281 0.000 1.041 42 T CA 0.562 62.548 62.100 -0.191 0.000 1.010 42 T CB 0.592 69.391 68.868 -0.116 0.000 1.003 42 T HN 0.371 nan 8.240 nan 0.000 0.499 43 G N 1.818 110.284 108.800 -0.557 0.000 2.148 43 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.254 43 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.254 43 G C 0.007 174.668 174.900 -0.398 0.000 0.981 43 G CA -0.002 44.633 45.100 -0.776 0.000 0.670 43 G HN 0.712 nan 8.290 nan 0.000 0.528 44 R N -0.767 119.638 120.500 -0.158 0.000 2.439 44 R HA 0.570 4.909 4.340 -0.001 0.000 0.310 44 R C -0.762 175.705 176.300 0.278 0.000 0.955 44 R CA -0.977 55.193 56.100 0.116 0.000 0.853 44 R CB 1.776 32.102 30.300 0.042 0.000 1.171 44 R HN 0.148 nan 8.270 nan 0.000 0.449 45 L N 5.494 126.920 121.223 0.338 0.000 2.261 45 L HA 0.452 4.791 4.340 -0.001 0.000 0.289 45 L C -1.004 175.928 176.870 0.102 0.000 1.059 45 L CA 0.125 55.075 54.840 0.183 0.000 0.816 45 L CB 0.526 42.593 42.059 0.013 0.000 1.191 45 L HN 0.555 nan 8.230 nan 0.000 0.431 46 I N 3.840 124.461 120.570 0.085 0.000 2.447 46 I HA 0.256 4.425 4.170 -0.001 0.000 0.287 46 I C 0.125 176.275 176.117 0.056 0.000 1.023 46 I CA -0.611 60.730 61.300 0.068 0.000 1.083 46 I CB 1.956 39.997 38.000 0.069 0.000 1.245 46 I HN 0.545 nan 8.210 nan 0.000 0.434 47 S N 6.834 122.564 115.700 0.049 0.000 2.533 47 S HA 0.431 4.901 4.470 -0.001 0.000 0.282 47 S C -0.332 174.286 174.600 0.030 0.000 1.304 47 S CA -0.194 58.027 58.200 0.036 0.000 1.063 47 S CB 0.172 63.394 63.200 0.037 0.000 0.881 47 S HN 0.391 nan 8.310 nan 0.000 0.493 48 L N 3.460 124.685 121.223 0.004 0.000 2.334 48 L HA 0.484 4.823 4.340 -0.001 0.000 0.270 48 L C 0.513 177.342 176.870 -0.069 0.000 1.018 48 L CA -0.805 54.033 54.840 -0.003 0.000 0.811 48 L CB 1.690 43.752 42.059 0.006 0.000 1.271 48 L HN 0.574 nan 8.230 nan 0.000 0.443 49 S N 0.180 115.843 115.700 -0.061 0.000 2.422 49 S HA 0.107 4.576 4.470 -0.001 0.000 0.283 49 S C 0.701 175.132 174.600 -0.280 0.000 1.163 49 S CA -0.512 57.601 58.200 -0.144 0.000 1.054 49 S CB 0.454 63.577 63.200 -0.128 0.000 0.967 49 S HN 0.615 nan 8.310 nan 0.000 0.499 50 E N 3.266 123.221 120.200 -0.407 0.000 2.106 50 E HA -0.113 4.236 4.350 -0.001 0.000 0.192 50 E C 1.894 178.279 176.600 -0.358 0.000 0.984 50 E CA 0.872 56.933 56.400 -0.564 0.000 0.806 50 E CB -0.120 28.867 29.700 -1.188 0.000 0.750 50 E HN 0.691 nan 8.360 nan 0.000 0.458 51 Q N 0.779 120.438 119.800 -0.236 0.000 2.135 51 Q HA -0.172 4.168 4.340 -0.001 0.000 0.204 51 Q C 1.732 177.378 176.000 -0.591 0.000 0.981 51 Q CA 1.865 57.512 55.803 -0.260 0.000 0.856 51 Q CB -0.351 28.293 28.738 -0.156 0.000 0.902 51 Q HN 0.399 nan 8.270 nan 0.000 0.425 52 N N -1.276 116.856 118.700 -0.947 0.000 2.094 52 N HA -0.173 4.567 4.740 -0.001 0.000 0.191 52 N C 1.514 176.778 175.510 -0.410 0.000 1.023 52 N CA 1.224 53.807 53.050 -0.778 0.000 0.857 52 N CB -0.056 38.186 38.487 -0.408 0.000 1.013 52 N HN 0.266 nan 8.380 nan 0.000 0.426 53 L N -0.054 120.954 121.223 -0.359 0.000 2.072 53 L HA -0.104 4.236 4.340 -0.001 0.000 0.205 53 L C 2.334 179.065 176.870 -0.232 0.000 1.079 53 L CA 0.594 55.235 54.840 -0.333 0.000 0.752 53 L CB -0.458 41.455 42.059 -0.243 0.000 0.906 53 L HN 0.086 nan 8.230 nan 0.000 0.436 54 V N 0.054 119.861 119.914 -0.179 0.000 2.332 54 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 54 V C 1.987 178.051 176.094 -0.050 0.000 1.055 54 V CA 2.004 64.278 62.300 -0.044 0.000 1.038 54 V CB -0.479 31.332 31.823 -0.019 0.000 0.651 54 V HN 0.447 nan 8.190 nan 0.000 0.450 55 D N -1.316 119.028 120.400 -0.093 0.000 2.234 55 D HA -0.044 4.596 4.640 -0.001 0.000 0.205 55 D C 1.783 178.044 176.300 -0.064 0.000 0.962 55 D CA 1.261 55.244 54.000 -0.028 0.000 0.855 55 D CB -0.013 40.835 40.800 0.080 0.000 0.951 55 D HN 0.505 nan 8.370 nan 0.000 0.500 56 c N -0.154 118.319 118.600 -0.210 0.000 3.364 56 c HA 0.134 4.704 4.570 -0.001 0.000 0.340 56 c C 1.912 175.719 174.090 -0.472 0.000 1.336 56 c CA -0.091 56.066 56.329 -0.288 0.000 1.778 56 c CB -0.361 41.964 42.510 -0.307 0.000 2.398 56 c HN 0.248 nan 8.230 nan 0.000 0.667 57 S N 0.847 116.224 115.700 -0.539 0.000 2.679 57 S HA 0.211 4.680 4.470 -0.001 0.000 0.233 57 S C 1.483 175.996 174.600 -0.145 0.000 0.951 57 S CA 0.625 58.602 58.200 -0.370 0.000 0.973 57 S CB -0.291 62.716 63.200 -0.322 0.000 0.778 57 S HN 0.554 nan 8.310 nan 0.000 0.477 58 G N 3.159 111.890 108.800 -0.115 0.000 2.421 58 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 58 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 58 G C -0.671 174.173 174.900 -0.093 0.000 1.171 58 G CA 0.594 45.641 45.100 -0.088 0.000 0.775 58 G HN 0.537 nan 8.290 nan 0.000 0.543 59 P HA -0.075 nan 4.420 nan 0.000 0.218 59 P C 1.534 178.764 177.300 -0.117 0.000 1.148 59 P CA 1.058 64.123 63.100 -0.058 0.000 0.822 59 P CB 0.046 31.744 31.700 -0.003 0.000 0.784 60 Q N -1.994 117.729 119.800 -0.129 0.000 2.432 60 Q HA 0.246 4.585 4.340 -0.001 0.000 0.205 60 Q C 1.472 177.084 176.000 -0.647 0.000 0.945 60 Q CA 1.165 56.818 55.803 -0.249 0.000 0.924 60 Q CB -0.400 28.288 28.738 -0.083 0.000 1.016 60 Q HN 0.291 nan 8.270 nan 0.000 0.503 61 G N -1.123 107.391 108.800 -0.477 0.000 2.260 61 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.179 61 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.179 61 G C -0.030 174.770 174.900 -0.167 0.000 1.002 61 G CA -0.515 44.267 45.100 -0.531 0.000 0.677 61 G HN 0.176 nan 8.290 nan 0.000 0.486 62 N N 0.867 119.492 118.700 -0.125 0.000 2.424 62 N HA 0.478 5.217 4.740 -0.001 0.000 0.257 62 N C 0.347 175.768 175.510 -0.147 0.000 1.250 62 N CA 0.172 53.110 53.050 -0.188 0.000 0.946 62 N CB 0.619 38.951 38.487 -0.259 0.000 1.175 62 N HN 0.432 nan 8.380 nan 0.000 0.477 63 E N 0.005 120.104 120.200 -0.168 0.000 3.575 63 E HA 0.256 4.606 4.350 -0.001 0.000 0.201 63 E C 0.721 177.332 176.600 0.019 0.000 0.999 63 E CA -0.437 55.925 56.400 -0.064 0.000 1.315 63 E CB 0.178 29.838 29.700 -0.066 0.000 1.146 63 E HN 0.814 nan 8.360 nan 0.000 0.453 64 G N 1.009 109.862 108.800 0.088 0.000 2.565 64 G HA2 -0.411 3.548 3.960 -0.001 0.000 0.295 64 G HA3 -0.411 3.548 3.960 -0.001 0.000 0.295 64 G C 0.997 176.023 174.900 0.210 0.000 1.165 64 G CA 0.371 45.552 45.100 0.134 0.000 0.977 64 G HN 0.444 nan 8.290 nan 0.000 0.546 65 c N 1.714 120.393 118.600 0.131 0.000 2.673 65 c HA 0.328 4.897 4.570 -0.001 0.000 0.274 65 c C 1.634 175.799 174.090 0.124 0.000 1.276 65 c CA 0.437 56.849 56.329 0.138 0.000 1.701 65 c CB -1.256 41.303 42.510 0.081 0.000 1.836 65 c HN 0.524 nan 8.230 nan 0.000 0.596 66 N N 1.085 119.845 118.700 0.101 0.000 2.273 66 N HA 0.324 5.063 4.740 -0.001 0.000 0.231 66 N C 0.712 176.246 175.510 0.041 0.000 1.134 66 N CA 0.786 53.870 53.050 0.057 0.000 0.856 66 N CB 0.687 39.187 38.487 0.022 0.000 1.068 66 N HN 0.600 nan 8.380 nan 0.000 0.510 67 G N -1.087 107.771 108.800 0.097 0.000 2.525 67 G HA2 0.329 4.289 3.960 -0.001 0.000 0.685 67 G HA3 0.329 4.289 3.960 -0.001 0.000 0.685 67 G C -0.398 174.239 174.900 -0.439 0.000 1.290 67 G CA -0.530 44.570 45.100 0.001 0.000 0.915 67 G HN 0.544 nan 8.290 nan 0.000 0.548 68 G N -1.759 106.645 108.800 -0.659 0.000 2.315 68 G HA2 0.623 4.582 3.960 -0.001 0.000 0.294 68 G HA3 0.623 4.582 3.960 -0.001 0.000 0.294 68 G C -1.557 172.955 174.900 -0.648 0.000 1.300 68 G CA -0.301 44.185 45.100 -1.023 0.000 0.843 68 G HN 1.324 nan 8.290 nan 0.000 0.527 69 L N 0.452 121.317 121.223 -0.596 0.000 2.362 69 L HA 0.397 4.736 4.340 -0.001 0.000 0.271 69 L C 1.249 177.851 176.870 -0.447 0.000 1.002 69 L CA -1.028 53.474 54.840 -0.562 0.000 0.818 69 L CB 2.079 43.533 42.059 -1.007 0.000 1.298 69 L HN 0.619 nan 8.230 nan 0.000 0.420 70 M N 0.491 119.837 119.600 -0.423 0.000 2.108 70 M HA -0.170 4.310 4.480 -0.001 0.000 0.261 70 M C 1.329 176.981 176.300 -1.081 0.000 1.066 70 M CA 1.691 56.600 55.300 -0.652 0.000 1.107 70 M CB -0.420 31.841 32.600 -0.565 0.000 1.356 70 M HN 0.545 nan 8.290 nan 0.000 0.406 71 D N -1.080 118.824 120.400 -0.827 0.000 2.178 71 D HA -0.154 4.485 4.640 -0.001 0.000 0.201 71 D C 1.919 177.815 176.300 -0.673 0.000 0.980 71 D CA 1.219 54.646 54.000 -0.955 0.000 0.842 71 D CB -0.247 40.114 40.800 -0.733 0.000 0.948 71 D HN 0.348 nan 8.370 nan 0.000 0.472 72 Y N 1.019 121.039 120.300 -0.466 0.000 2.242 72 Y HA 0.031 4.581 4.550 -0.001 0.000 0.291 72 Y C 2.442 178.224 175.900 -0.196 0.000 1.137 72 Y CA 0.145 58.085 58.100 -0.266 0.000 1.181 72 Y CB -1.121 37.205 38.460 -0.223 0.000 0.989 72 Y HN -0.084 nan 8.280 nan 0.000 0.527 73 A N 0.085 122.826 122.820 -0.130 0.000 1.877 73 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 73 A C 1.996 179.596 177.584 0.028 0.000 1.186 73 A CA 1.599 53.590 52.037 -0.077 0.000 0.620 73 A CB -1.213 17.669 19.000 -0.197 0.000 0.822 73 A HN 0.290 nan 8.150 nan 0.000 0.443 74 F N -0.155 119.746 119.950 -0.082 0.000 2.134 74 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 74 F C 2.529 178.357 175.800 0.047 0.000 1.097 74 F CA 1.457 59.422 58.000 -0.057 0.000 1.264 74 F CB -1.265 37.624 39.000 -0.184 0.000 1.001 74 F HN 0.288 nan 8.300 nan 0.000 0.479 75 Q N -0.306 119.605 119.800 0.185 0.000 2.084 75 Q HA -0.252 4.087 4.340 -0.001 0.000 0.202 75 Q C 2.173 178.267 176.000 0.156 0.000 0.978 75 Q CA 1.732 57.690 55.803 0.258 0.000 0.844 75 Q CB -0.926 27.965 28.738 0.254 0.000 0.898 75 Q HN 0.531 nan 8.270 nan 0.000 0.426 76 Y N -0.533 119.789 120.300 0.037 0.000 2.128 76 Y HA -0.206 4.343 4.550 -0.001 0.000 0.284 76 Y C 1.828 177.719 175.900 -0.014 0.000 1.154 76 Y CA 1.844 59.939 58.100 -0.009 0.000 1.149 76 Y CB -0.409 38.032 38.460 -0.032 0.000 0.976 76 Y HN -0.003 nan 8.280 nan 0.000 0.505 77 V N 1.138 120.999 119.914 -0.088 0.000 2.407 77 V HA -0.335 3.784 4.120 -0.001 0.000 0.248 77 V C 2.479 178.472 176.094 -0.168 0.000 1.055 77 V CA 2.262 64.452 62.300 -0.184 0.000 1.049 77 V CB -0.885 30.979 31.823 0.069 0.000 0.662 77 V HN 0.531 nan 8.190 nan 0.000 0.455 78 Q N -0.091 119.687 119.800 -0.037 0.000 2.020 78 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 78 Q C 2.049 177.997 176.000 -0.085 0.000 0.982 78 Q CA 2.223 58.015 55.803 -0.018 0.000 0.838 78 Q CB -0.157 28.625 28.738 0.074 0.000 0.899 78 Q HN 0.613 nan 8.270 nan 0.000 0.423 79 D N 0.054 120.390 120.400 -0.107 0.000 2.123 79 D HA -0.154 4.486 4.640 -0.001 0.000 0.196 79 D C 1.535 177.710 176.300 -0.207 0.000 0.992 79 D CA 1.308 55.235 54.000 -0.122 0.000 0.833 79 D CB -0.427 40.317 40.800 -0.093 0.000 0.954 79 D HN 0.280 nan 8.370 nan 0.000 0.455 80 N N -0.461 117.991 118.700 -0.413 0.000 2.409 80 N HA -0.034 4.705 4.740 -0.001 0.000 0.179 80 N C 1.077 176.394 175.510 -0.323 0.000 1.032 80 N CA 1.297 54.034 53.050 -0.522 0.000 0.898 80 N CB 0.196 37.992 38.487 -1.152 0.000 0.971 80 N HN 0.170 nan 8.380 nan 0.000 0.441 81 G N -1.885 106.781 108.800 -0.222 0.000 2.143 81 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.248 81 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.248 81 G C 0.330 175.205 174.900 -0.042 0.000 0.991 81 G CA 0.467 45.512 45.100 -0.092 0.000 0.689 81 G HN 0.866 nan 8.290 nan 0.000 0.522 82 G N -1.853 106.878 108.800 -0.115 0.000 2.313 82 G HA2 0.620 4.579 3.960 -0.001 0.000 0.296 82 G HA3 0.620 4.579 3.960 -0.001 0.000 0.296 82 G C -1.984 172.928 174.900 0.020 0.000 1.356 82 G CA 0.031 45.152 45.100 0.035 0.000 0.833 82 G HN 1.524 nan 8.290 nan 0.000 0.552 83 L N 0.257 121.614 121.223 0.224 0.000 2.526 83 L HA 0.638 4.977 4.340 -0.001 0.000 0.263 83 L C -1.267 175.804 176.870 0.335 0.000 0.943 83 L CA -0.682 54.327 54.840 0.282 0.000 0.859 83 L CB 2.154 44.316 42.059 0.172 0.000 1.313 83 L HN 0.569 nan 8.230 nan 0.000 0.406 84 D N 1.563 122.209 120.400 0.410 0.000 2.344 84 D HA 0.343 4.983 4.640 -0.001 0.000 0.244 84 D C -0.003 176.422 176.300 0.209 0.000 1.134 84 D CA 0.206 54.401 54.000 0.324 0.000 0.930 84 D CB 1.332 42.380 40.800 0.413 0.000 1.175 84 D HN 0.646 nan 8.370 nan 0.000 0.437 85 S N 0.340 116.151 115.700 0.185 0.000 2.584 85 S HA 0.006 4.476 4.470 -0.001 0.000 0.270 85 S C 1.166 175.834 174.600 0.113 0.000 1.346 85 S CA -0.493 57.785 58.200 0.130 0.000 1.018 85 S CB 1.438 64.715 63.200 0.129 0.000 0.899 85 S HN 0.439 nan 8.310 nan 0.000 0.542 86 E N 0.957 121.200 120.200 0.071 0.000 2.085 86 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 86 E C 1.898 178.546 176.600 0.081 0.000 0.994 86 E CA 1.993 58.428 56.400 0.057 0.000 0.801 86 E CB -0.327 29.393 29.700 0.033 0.000 0.743 86 E HN 0.879 nan 8.360 nan 0.000 0.453 87 E N -0.468 119.776 120.200 0.073 0.000 2.085 87 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 87 E C 1.871 178.490 176.600 0.032 0.000 0.994 87 E CA 1.657 58.092 56.400 0.058 0.000 0.801 87 E CB -0.169 29.568 29.700 0.061 0.000 0.743 87 E HN 0.381 nan 8.360 nan 0.000 0.453 88 S N -1.025 114.694 115.700 0.031 0.000 2.461 88 S HA -0.117 4.353 4.470 -0.001 0.000 0.228 88 S C 0.652 175.226 174.600 -0.043 0.000 1.005 88 S CA 0.186 58.326 58.200 -0.100 0.000 0.942 88 S CB 0.159 63.275 63.200 -0.140 0.000 0.776 88 S HN 0.358 nan 8.310 nan 0.000 0.514 89 Y N 2.901 123.169 120.300 -0.054 0.000 2.497 89 Y HA 0.493 5.042 4.550 -0.001 0.000 0.333 89 Y C -2.994 172.913 175.900 0.012 0.000 1.046 89 Y CA -3.571 54.515 58.100 -0.024 0.000 1.160 89 Y CB 0.742 39.210 38.460 0.014 0.000 1.123 89 Y HN 0.116 nan 8.280 nan 0.000 0.638 90 P HA 0.031 nan 4.420 nan 0.000 0.272 90 P C -0.821 176.602 177.300 0.205 0.000 1.240 90 P CA 0.032 63.237 63.100 0.175 0.000 0.791 90 P CB 1.136 32.906 31.700 0.116 0.000 0.978 91 Y N 1.108 121.436 120.300 0.048 0.000 2.316 91 Y HA 0.126 4.676 4.550 -0.001 0.000 0.331 91 Y C 1.243 177.179 175.900 0.060 0.000 1.083 91 Y CA 0.283 58.405 58.100 0.037 0.000 1.206 91 Y CB 0.658 39.159 38.460 0.069 0.000 1.195 91 Y HN 0.316 nan 8.280 nan 0.000 0.497 92 E N 4.135 124.056 120.200 -0.466 0.000 2.514 92 E HA 0.209 4.558 4.350 -0.001 0.000 0.215 92 E C 0.885 177.158 176.600 -0.546 0.000 0.946 92 E CA 0.581 56.761 56.400 -0.367 0.000 1.038 92 E CB 0.374 29.977 29.700 -0.163 0.000 1.069 92 E HN 0.770 nan 8.360 nan 0.000 0.503 93 A N 1.169 123.327 122.820 -1.103 0.000 2.872 93 A HA -0.179 4.141 4.320 -0.001 0.000 0.273 93 A C 0.519 177.958 177.584 -0.241 0.000 1.442 93 A CA 1.556 53.196 52.037 -0.662 0.000 0.801 93 A CB -2.197 16.602 19.000 -0.334 0.000 1.031 93 A HN 0.211 nan 8.150 nan 0.000 0.582 94 T N -1.474 112.959 114.554 -0.202 0.000 2.889 94 T HA 0.481 4.830 4.350 -0.001 0.000 0.315 94 T C -0.949 173.720 174.700 -0.052 0.000 1.291 94 T CA 0.182 62.230 62.100 -0.086 0.000 1.028 94 T CB 1.481 70.305 68.868 -0.072 0.000 1.235 94 T HN 0.700 nan 8.240 nan 0.000 0.491 95 E N 2.541 122.732 120.200 -0.015 0.000 2.217 95 E HA 0.299 4.649 4.350 -0.001 0.000 0.279 95 E C -0.298 176.304 176.600 0.003 0.000 1.068 95 E CA -0.257 56.145 56.400 0.002 0.000 0.882 95 E CB 0.444 30.153 29.700 0.014 0.000 1.039 95 E HN 0.432 nan 8.360 nan 0.000 0.418 96 E N 2.052 122.262 120.200 0.016 0.000 2.370 96 E HA 0.316 4.665 4.350 -0.001 0.000 0.259 96 E C -0.702 175.925 176.600 0.045 0.000 0.947 96 E CA -0.891 55.526 56.400 0.029 0.000 0.809 96 E CB 1.545 31.270 29.700 0.042 0.000 1.300 96 E HN 0.320 nan 8.360 nan 0.000 0.419 97 S N 0.357 116.084 115.700 0.045 0.000 2.576 97 S HA 0.048 4.518 4.470 -0.001 0.000 0.276 97 S C 0.127 174.784 174.600 0.095 0.000 1.339 97 S CA -0.505 57.726 58.200 0.052 0.000 1.039 97 S CB 0.501 63.722 63.200 0.035 0.000 0.902 97 S HN 0.553 nan 8.310 nan 0.000 0.516 98 c N 3.617 122.280 118.600 0.105 0.000 2.633 98 c HA 0.182 4.752 4.570 -0.001 0.000 0.415 98 c C 0.983 175.174 174.090 0.168 0.000 1.393 98 c CA 0.077 56.511 56.329 0.175 0.000 1.700 98 c CB -1.369 41.233 42.510 0.154 0.000 2.541 98 c HN 0.864 nan 8.230 nan 0.000 0.603 99 K N 4.524 125.046 120.400 0.204 0.000 2.646 99 K HA 0.064 4.383 4.320 -0.001 0.000 0.206 99 K C -0.390 176.199 176.600 -0.018 0.000 1.069 99 K CA -0.343 55.924 56.287 -0.034 0.000 1.067 99 K CB 0.287 32.606 32.500 -0.302 0.000 0.807 99 K HN 0.791 nan 8.250 nan 0.000 0.482 100 Y N 2.376 122.791 120.300 0.192 0.000 2.810 100 Y HA -0.060 4.489 4.550 -0.001 0.000 0.332 100 Y C -0.161 175.820 175.900 0.134 0.000 1.243 100 Y CA 0.267 58.522 58.100 0.259 0.000 1.537 100 Y CB 0.276 38.921 38.460 0.308 0.000 1.265 100 Y HN 0.066 nan 8.280 nan 0.000 0.572 101 N N 8.257 126.585 118.700 -0.619 0.000 2.448 101 N HA 0.307 5.046 4.740 -0.001 0.000 0.279 101 N C -2.334 172.741 175.510 -0.725 0.000 1.025 101 N CA -2.389 50.377 53.050 -0.474 0.000 0.898 101 N CB 2.091 40.532 38.487 -0.077 0.000 1.303 101 N HN 0.348 nan 8.380 nan 0.000 0.495 102 P HA -0.130 nan 4.420 nan 0.000 0.222 102 P C 1.025 178.234 177.300 -0.151 0.000 1.147 102 P CA 0.918 63.842 63.100 -0.294 0.000 0.790 102 P CB 0.591 32.282 31.700 -0.016 0.000 0.780 103 K N -0.280 120.014 120.400 -0.177 0.000 2.211 103 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 103 K C 1.017 177.359 176.600 -0.430 0.000 1.047 103 K CA 1.294 57.399 56.287 -0.303 0.000 0.935 103 K CB -0.356 31.896 32.500 -0.413 0.000 0.728 103 K HN 0.134 nan 8.250 nan 0.000 0.452 104 Y N 0.282 120.525 120.300 -0.095 0.000 2.524 104 Y HA 0.208 4.758 4.550 -0.001 0.000 0.266 104 Y C 0.489 176.397 175.900 0.013 0.000 1.180 104 Y CA -0.418 57.659 58.100 -0.038 0.000 1.244 104 Y CB 0.674 39.111 38.460 -0.039 0.000 1.125 104 Y HN -0.086 nan 8.280 nan 0.000 0.524 105 S N 0.914 116.677 115.700 0.105 0.000 2.533 105 S HA 0.205 4.675 4.470 -0.001 0.000 0.282 105 S C 0.934 175.605 174.600 0.118 0.000 1.304 105 S CA -0.020 58.285 58.200 0.174 0.000 1.063 105 S CB 0.613 63.943 63.200 0.216 0.000 0.881 105 S HN 0.323 nan 8.310 nan 0.000 0.493 106 V N 2.049 122.039 119.914 0.127 0.000 3.330 106 V HA 0.775 4.895 4.120 -0.001 0.000 0.309 106 V C 0.168 176.306 176.094 0.074 0.000 1.481 106 V CA 0.276 62.628 62.300 0.087 0.000 1.068 106 V CB -0.535 31.341 31.823 0.088 0.000 0.935 106 V HN 0.910 nan 8.190 nan 0.000 0.453 107 A N 1.724 124.596 122.820 0.087 0.000 2.587 107 A HA 0.877 5.196 4.320 -0.001 0.000 0.293 107 A C -0.911 176.710 177.584 0.061 0.000 1.087 107 A CA -0.257 51.820 52.037 0.066 0.000 0.692 107 A CB 1.762 20.805 19.000 0.072 0.000 1.291 107 A HN 0.595 nan 8.150 nan 0.000 0.407 108 N N 0.590 119.313 118.700 0.039 0.000 2.647 108 N HA 0.618 5.357 4.740 -0.001 0.000 0.266 108 N C -2.229 173.293 175.510 0.020 0.000 1.373 108 N CA -0.301 52.764 53.050 0.024 0.000 0.807 108 N CB 2.390 40.885 38.487 0.014 0.000 1.513 108 N HN 0.788 nan 8.380 nan 0.000 0.505 109 D N -1.562 118.849 120.400 0.018 0.000 2.609 109 D HA 0.215 4.854 4.640 -0.001 0.000 0.239 109 D C 0.245 176.556 176.300 0.020 0.000 1.229 109 D CA -0.642 53.369 54.000 0.018 0.000 0.808 109 D CB 2.041 42.861 40.800 0.033 0.000 1.448 109 D HN 0.293 nan 8.370 nan 0.000 0.433 110 V N -1.432 118.487 119.914 0.008 0.000 3.431 110 V HA 0.585 4.705 4.120 -0.001 0.000 0.253 110 V C 0.888 176.976 176.094 -0.010 0.000 1.184 110 V CA 1.314 63.612 62.300 -0.004 0.000 1.104 110 V CB 0.005 31.817 31.823 -0.018 0.000 0.799 110 V HN 0.932 nan 8.190 nan 0.000 0.462 111 G N 0.390 109.189 108.800 -0.001 0.000 2.494 111 G HA2 0.600 4.559 3.960 -0.001 0.000 0.308 111 G HA3 0.600 4.559 3.960 -0.001 0.000 0.308 111 G C -1.631 173.288 174.900 0.032 0.000 1.263 111 G CA -0.177 44.888 45.100 -0.058 0.000 0.840 111 G HN 0.835 nan 8.290 nan 0.000 0.479 112 F N -1.923 117.961 119.950 -0.110 0.000 2.678 112 F HA 0.777 5.303 4.527 -0.001 0.000 0.308 112 F C -1.176 174.472 175.800 -0.254 0.000 1.118 112 F CA -1.435 56.436 58.000 -0.215 0.000 0.959 112 F CB 1.605 40.591 39.000 -0.022 0.000 1.305 112 F HN 0.433 nan 8.300 nan 0.000 0.443 113 V N 1.739 121.454 119.914 -0.333 0.000 2.448 113 V HA 0.375 4.494 4.120 -0.001 0.000 0.295 113 V C -1.061 174.917 176.094 -0.194 0.000 1.025 113 V CA -0.596 61.465 62.300 -0.399 0.000 0.859 113 V CB 1.583 32.943 31.823 -0.771 0.000 0.988 113 V HN 0.700 nan 8.190 nan 0.000 0.431 114 D N 4.417 124.801 120.400 -0.027 0.000 2.249 114 D HA 0.463 5.102 4.640 -0.001 0.000 0.246 114 D C -0.059 176.258 176.300 0.028 0.000 1.114 114 D CA 0.043 54.066 54.000 0.039 0.000 0.854 114 D CB 1.825 42.666 40.800 0.069 0.000 1.132 114 D HN 0.338 nan 8.370 nan 0.000 0.461 115 I N 3.442 124.050 120.570 0.063 0.000 2.428 115 I HA 0.173 4.342 4.170 -0.001 0.000 0.289 115 I C -1.850 174.298 176.117 0.051 0.000 1.019 115 I CA -1.793 59.557 61.300 0.084 0.000 1.351 115 I CB 0.747 38.819 38.000 0.119 0.000 1.412 115 I HN 0.059 nan 8.210 nan 0.000 0.513 116 P HA 0.003 nan 4.420 nan 0.000 0.267 116 P C -0.781 176.538 177.300 0.032 0.000 1.201 116 P CA -0.185 62.937 63.100 0.036 0.000 0.775 116 P CB 0.334 32.057 31.700 0.039 0.000 0.854 117 K N 1.891 122.306 120.400 0.024 0.000 3.006 117 K HA 0.095 4.415 4.320 -0.001 0.000 0.265 117 K C -0.164 176.455 176.600 0.030 0.000 1.279 117 K CA 0.135 56.433 56.287 0.018 0.000 1.229 117 K CB -0.302 32.205 32.500 0.012 0.000 1.555 117 K HN 0.433 nan 8.250 nan 0.000 0.300 118 Q N -0.436 119.389 119.800 0.042 0.000 2.359 118 Q HA 0.163 4.502 4.340 -0.001 0.000 0.274 118 Q C 0.038 176.092 176.000 0.090 0.000 1.074 118 Q CA -0.542 55.298 55.803 0.062 0.000 0.810 118 Q CB 1.913 30.686 28.738 0.058 0.000 1.342 118 Q HN 0.122 nan 8.270 nan 0.000 0.427 119 E N 1.137 121.420 120.200 0.139 0.000 2.204 119 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 119 E C 1.187 177.935 176.600 0.247 0.000 0.990 119 E CA 0.854 57.413 56.400 0.265 0.000 0.821 119 E CB 0.260 30.180 29.700 0.366 0.000 0.750 119 E HN 0.438 nan 8.360 nan 0.000 0.477 120 K N 0.914 121.394 120.400 0.133 0.000 2.026 120 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 120 K C 2.118 178.774 176.600 0.094 0.000 1.048 120 K CA 1.268 57.605 56.287 0.084 0.000 0.929 120 K CB -0.085 32.445 32.500 0.050 0.000 0.713 120 K HN 0.065 nan 8.250 nan 0.000 0.439 121 A N 1.195 124.070 122.820 0.092 0.000 1.898 121 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 121 A C 2.025 179.674 177.584 0.107 0.000 1.181 121 A CA 1.174 53.264 52.037 0.088 0.000 0.620 121 A CB -0.579 18.464 19.000 0.073 0.000 0.819 121 A HN 0.391 nan 8.150 nan 0.000 0.442 122 L N -0.622 120.664 121.223 0.104 0.000 2.042 122 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 122 L C 2.447 179.441 176.870 0.206 0.000 1.076 122 L CA 2.506 57.383 54.840 0.062 0.000 0.749 122 L CB -0.488 41.475 42.059 -0.159 0.000 0.893 122 L HN 0.533 nan 8.230 nan 0.000 0.432 123 M N -0.933 118.875 119.600 0.346 0.000 2.086 123 M HA -0.278 4.202 4.480 -0.001 0.000 0.261 123 M C 2.257 178.669 176.300 0.188 0.000 1.067 123 M CA 1.899 57.358 55.300 0.266 0.000 1.116 123 M CB -0.130 32.439 32.600 -0.051 0.000 1.348 123 M HN 0.193 nan 8.290 nan 0.000 0.407 124 K N 0.129 120.610 120.400 0.135 0.000 2.032 124 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 124 K C 1.987 178.675 176.600 0.147 0.000 1.048 124 K CA 1.682 58.046 56.287 0.127 0.000 0.927 124 K CB -0.387 32.169 32.500 0.094 0.000 0.712 124 K HN 0.467 nan 8.250 nan 0.000 0.441 125 A N 0.900 123.801 122.820 0.136 0.000 1.877 125 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 125 A C 2.384 180.030 177.584 0.104 0.000 1.186 125 A CA 1.565 53.648 52.037 0.078 0.000 0.620 125 A CB -0.711 18.346 19.000 0.095 0.000 0.822 125 A HN 0.086 nan 8.150 nan 0.000 0.443 126 V N -0.158 119.904 119.914 0.246 0.000 2.343 126 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 126 V C 3.028 179.449 176.094 0.544 0.000 1.051 126 V CA 1.953 64.499 62.300 0.409 0.000 1.036 126 V CB -1.217 30.956 31.823 0.583 0.000 0.654 126 V HN 0.618 nan 8.190 nan 0.000 0.451 127 A N 0.497 123.592 122.820 0.459 0.000 1.930 127 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 127 A C 2.371 180.164 177.584 0.349 0.000 1.175 127 A CA 2.370 54.628 52.037 0.369 0.000 0.627 127 A CB -0.629 18.561 19.000 0.315 0.000 0.815 127 A HN 0.635 nan 8.150 nan 0.000 0.443 128 T N -5.065 109.636 114.554 0.245 0.000 3.001 128 T HA 0.290 4.639 4.350 -0.001 0.000 0.251 128 T C 1.262 175.998 174.700 0.060 0.000 1.040 128 T CA 0.871 63.066 62.100 0.158 0.000 0.985 128 T CB 0.479 69.403 68.868 0.093 0.000 1.011 128 T HN 0.030 nan 8.240 nan 0.000 0.509 129 V N 0.396 120.277 119.914 -0.055 0.000 2.854 129 V HA 0.667 4.787 4.120 -0.001 0.000 0.236 129 V C 1.464 177.265 176.094 -0.488 0.000 1.157 129 V CA 0.809 62.923 62.300 -0.309 0.000 1.187 129 V CB 0.157 31.585 31.823 -0.659 0.000 0.949 129 V HN 0.904 nan 8.190 nan 0.000 0.488 130 G N -0.094 108.306 108.800 -0.668 0.000 2.325 130 G HA2 0.089 4.049 3.960 -0.001 0.000 0.285 130 G HA3 0.089 4.049 3.960 -0.001 0.000 0.285 130 G C -3.304 171.167 174.900 -0.714 0.000 1.303 130 G CA -0.767 43.486 45.100 -1.412 0.000 0.970 130 G HN 0.094 nan 8.290 nan 0.000 0.490 131 P HA 0.403 nan 4.420 nan 0.000 0.264 131 P C -0.228 177.058 177.300 -0.023 0.000 1.183 131 P CA 0.069 63.120 63.100 -0.083 0.000 0.763 131 P CB 0.407 32.116 31.700 0.016 0.000 0.807 132 I N 1.696 122.299 120.570 0.055 0.000 2.465 132 I HA 0.190 4.359 4.170 -0.001 0.000 0.291 132 I C 0.426 176.592 176.117 0.083 0.000 1.014 132 I CA -0.561 60.788 61.300 0.082 0.000 1.093 132 I CB 1.444 39.485 38.000 0.069 0.000 1.267 132 I HN 0.180 nan 8.210 nan 0.000 0.431 133 S N 5.157 120.936 115.700 0.132 0.000 2.549 133 S HA 0.509 4.978 4.470 -0.001 0.000 0.279 133 S C 0.130 174.737 174.600 0.012 0.000 1.321 133 S CA -0.470 57.780 58.200 0.084 0.000 1.054 133 S CB 0.964 64.259 63.200 0.158 0.000 0.899 133 S HN 0.517 nan 8.310 nan 0.000 0.497 134 V N -0.523 119.357 119.914 -0.057 0.000 3.181 134 V HA 1.041 5.160 4.120 -0.001 0.000 0.308 134 V C -0.678 175.336 176.094 -0.134 0.000 1.214 134 V CA -1.248 60.992 62.300 -0.099 0.000 1.053 134 V CB 1.554 33.295 31.823 -0.136 0.000 1.069 134 V HN 0.939 nan 8.190 nan 0.000 0.441 135 A N 2.151 124.889 122.820 -0.136 0.000 2.401 135 A HA 1.016 5.335 4.320 -0.001 0.000 0.310 135 A C -0.669 176.831 177.584 -0.139 0.000 1.075 135 A CA -0.457 51.491 52.037 -0.149 0.000 0.746 135 A CB 1.535 20.456 19.000 -0.132 0.000 1.277 135 A HN 2.057 nan 8.150 nan 0.000 0.425 136 I N -1.917 118.563 120.570 -0.150 0.000 3.264 136 I HA 0.664 4.834 4.170 -0.001 0.000 0.315 136 I C -1.062 174.959 176.117 -0.160 0.000 1.154 136 I CA -0.926 60.275 61.300 -0.164 0.000 0.962 136 I CB 2.106 39.974 38.000 -0.219 0.000 1.265 136 I HN 0.438 nan 8.210 nan 0.000 0.463 137 D N 2.365 122.665 120.400 -0.166 0.000 2.393 137 D HA 0.521 5.160 4.640 -0.001 0.000 0.232 137 D C 0.301 176.456 176.300 -0.241 0.000 1.192 137 D CA -0.171 53.752 54.000 -0.129 0.000 0.882 137 D CB 1.442 42.219 40.800 -0.039 0.000 1.038 137 D HN 0.745 nan 8.370 nan 0.000 0.499 138 A N 2.866 125.505 122.820 -0.300 0.000 2.465 138 A HA 0.387 4.707 4.320 -0.001 0.000 0.255 138 A C 1.699 179.208 177.584 -0.124 0.000 1.274 138 A CA 0.140 51.844 52.037 -0.556 0.000 0.920 138 A CB 0.198 18.830 19.000 -0.613 0.000 1.033 138 A HN 0.562 nan 8.150 nan 0.000 0.516 139 G N -0.958 107.789 108.800 -0.089 0.000 2.744 139 G HA2 0.055 4.014 3.960 -0.001 0.000 0.211 139 G HA3 0.055 4.014 3.960 -0.001 0.000 0.211 139 G C 0.568 175.387 174.900 -0.134 0.000 1.143 139 G CA 0.051 45.072 45.100 -0.132 0.000 0.788 139 G HN 0.631 nan 8.290 nan 0.000 0.534 140 H N 0.017 119.160 119.070 0.121 0.000 2.525 140 H HA 0.197 4.752 4.556 -0.001 0.000 0.339 140 H C 0.708 176.191 175.328 0.259 0.000 1.109 140 H CA -0.258 55.902 56.048 0.187 0.000 1.352 140 H CB 1.752 31.648 29.762 0.224 0.000 1.461 140 H HN 0.192 nan 8.280 nan 0.000 0.533 141 E N 1.406 121.813 120.200 0.345 0.000 2.130 141 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 141 E C 1.956 178.851 176.600 0.491 0.000 0.998 141 E CA 1.787 58.410 56.400 0.371 0.000 0.806 141 E CB 0.228 30.160 29.700 0.386 0.000 0.738 141 E HN 0.658 nan 8.360 nan 0.000 0.459 142 S N 0.222 116.227 115.700 0.508 0.000 2.383 142 S HA -0.214 4.255 4.470 -0.001 0.000 0.229 142 S C 1.860 176.859 174.600 0.665 0.000 1.030 142 S CA 1.030 59.574 58.200 0.573 0.000 1.002 142 S CB -0.567 62.956 63.200 0.539 0.000 0.829 142 S HN 0.329 nan 8.310 nan 0.000 0.467 143 F N 2.029 122.232 119.950 0.420 0.000 2.128 143 F HA 0.129 4.656 4.527 -0.001 0.000 0.295 143 F C 1.803 177.831 175.800 0.379 0.000 1.100 143 F CA 0.769 58.812 58.000 0.071 0.000 1.260 143 F CB -0.413 38.554 39.000 -0.055 0.000 1.009 143 F HN 0.104 nan 8.300 nan 0.000 0.476 144 L N -0.731 120.727 121.223 0.393 0.000 2.079 144 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 144 L C 1.609 178.495 176.870 0.027 0.000 1.081 144 L CA 1.722 56.655 54.840 0.155 0.000 0.752 144 L CB -1.295 40.600 42.059 -0.274 0.000 0.896 144 L HN 0.073 nan 8.230 nan 0.000 0.433 145 F N -2.770 117.341 119.950 0.268 0.000 2.639 145 F HA 0.161 4.687 4.527 -0.001 0.000 0.300 145 F C 0.642 176.455 175.800 0.023 0.000 1.109 145 F CA -1.339 56.738 58.000 0.129 0.000 1.335 145 F CB -1.016 38.047 39.000 0.104 0.000 1.014 145 F HN -0.114 nan 8.300 nan 0.000 0.537 146 Y N 2.071 122.353 120.300 -0.030 0.000 2.717 146 Y HA -0.005 4.544 4.550 -0.001 0.000 0.330 146 Y C 0.999 176.665 175.900 -0.390 0.000 1.217 146 Y CA 0.232 58.204 58.100 -0.213 0.000 1.506 146 Y CB 0.542 38.718 38.460 -0.473 0.000 1.268 146 Y HN 0.095 nan 8.280 nan 0.000 0.561 147 K N 3.704 123.489 120.400 -1.026 0.000 2.353 147 K HA 0.154 4.474 4.320 -0.001 0.000 0.206 147 K C -0.557 175.429 176.600 -1.025 0.000 1.191 147 K CA 0.569 56.362 56.287 -0.823 0.000 0.897 147 K CB 0.564 32.827 32.500 -0.395 0.000 1.283 147 K HN 0.825 nan 8.250 nan 0.000 0.477 148 E N -0.984 118.619 120.200 -0.995 0.000 2.437 148 E HA 0.497 4.846 4.350 -0.001 0.000 0.280 148 E C -0.312 176.153 176.600 -0.226 0.000 1.044 148 E CA -0.866 55.209 56.400 -0.542 0.000 0.826 148 E CB 1.544 31.076 29.700 -0.281 0.000 1.358 148 E HN 0.137 nan 8.360 nan 0.000 0.459 149 G N 0.255 109.032 108.800 -0.038 0.000 2.681 149 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.220 149 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.220 149 G C -0.620 174.393 174.900 0.188 0.000 1.353 149 G CA -0.336 44.789 45.100 0.042 0.000 0.872 149 G HN 0.610 nan 8.290 nan 0.000 0.557 150 I N 0.715 121.376 120.570 0.152 0.000 2.325 150 I HA 0.294 4.463 4.170 -0.001 0.000 0.291 150 I C 0.247 176.548 176.117 0.308 0.000 1.019 150 I CA -0.549 60.869 61.300 0.196 0.000 1.302 150 I CB 1.171 39.256 38.000 0.143 0.000 1.401 150 I HN 0.528 nan 8.210 nan 0.000 0.485 151 Y N 8.216 128.655 120.300 0.232 0.000 2.436 151 Y HA 0.282 4.831 4.550 -0.001 0.000 0.336 151 Y C -1.156 174.938 175.900 0.323 0.000 1.049 151 Y CA -0.250 58.016 58.100 0.276 0.000 1.294 151 Y CB 0.416 38.952 38.460 0.126 0.000 1.179 151 Y HN 0.413 nan 8.280 nan 0.000 0.520 152 F N 5.912 125.555 119.950 -0.511 0.000 2.557 152 F HA 0.474 5.000 4.527 -0.001 0.000 0.316 152 F C -1.234 174.242 175.800 -0.540 0.000 1.141 152 F CA -0.525 57.105 58.000 -0.617 0.000 0.922 152 F CB 1.389 40.129 39.000 -0.432 0.000 1.194 152 F HN 0.391 nan 8.300 nan 0.000 0.443 153 S N 3.534 118.719 115.700 -0.858 0.000 2.478 153 S HA 0.359 4.828 4.470 -0.001 0.000 0.312 153 S C 0.437 174.607 174.600 -0.716 0.000 1.094 153 S CA -0.433 57.424 58.200 -0.571 0.000 1.081 153 S CB 1.643 64.642 63.200 -0.335 0.000 1.007 153 S HN 0.714 nan 8.310 nan 0.000 0.475 154 S N 3.187 118.659 115.700 -0.380 0.000 2.474 154 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 154 S C 0.528 175.028 174.600 -0.167 0.000 0.997 154 S CA 0.931 59.027 58.200 -0.174 0.000 0.949 154 S CB -0.171 63.065 63.200 0.060 0.000 0.766 154 S HN 0.764 nan 8.310 nan 0.000 0.517 155 D N 0.051 120.297 120.400 -0.256 0.000 2.363 155 D HA 0.185 4.824 4.640 -0.001 0.000 0.214 155 D C -0.086 175.990 176.300 -0.374 0.000 1.093 155 D CA -0.112 53.744 54.000 -0.240 0.000 0.837 155 D CB -0.105 40.588 40.800 -0.178 0.000 0.948 155 D HN 0.216 nan 8.370 nan 0.000 0.507 156 c N 1.090 119.443 118.600 -0.410 0.000 2.632 156 c HA 0.319 4.888 4.570 -0.001 0.000 0.415 156 c C 0.969 174.988 174.090 -0.118 0.000 1.332 156 c CA -0.239 55.906 56.329 -0.307 0.000 1.874 156 c CB -0.448 41.798 42.510 -0.441 0.000 2.596 156 c HN 0.150 nan 8.230 nan 0.000 0.590 157 S N 3.096 118.796 115.700 0.000 0.000 2.562 157 S HA 0.266 4.735 4.470 -0.001 0.000 0.275 157 S C 0.856 175.431 174.600 -0.041 0.000 1.281 157 S CA -0.383 57.818 58.200 0.001 0.000 1.045 157 S CB 1.041 64.263 63.200 0.035 0.000 0.962 157 S HN 0.865 nan 8.310 nan 0.000 0.503 158 S N 2.747 118.431 115.700 -0.027 0.000 2.524 158 S HA 0.132 4.602 4.470 -0.001 0.000 0.215 158 S C 1.386 175.973 174.600 -0.021 0.000 0.986 158 S CA -0.223 57.961 58.200 -0.027 0.000 0.911 158 S CB 0.270 63.469 63.200 -0.003 0.000 0.805 158 S HN 0.619 nan 8.310 nan 0.000 0.501 159 S N 1.609 117.299 115.700 -0.015 0.000 2.510 159 S HA 0.077 4.546 4.470 -0.001 0.000 0.230 159 S C 0.996 175.583 174.600 -0.023 0.000 1.066 159 S CA -0.019 58.172 58.200 -0.015 0.000 0.941 159 S CB 0.172 63.369 63.200 -0.006 0.000 0.829 159 S HN 0.535 nan 8.310 nan 0.000 0.530 160 S N 3.171 118.859 115.700 -0.020 0.000 2.955 160 S HA 0.516 4.985 4.470 -0.001 0.000 0.294 160 S C -0.242 174.336 174.600 -0.037 0.000 1.198 160 S CA -0.629 57.556 58.200 -0.026 0.000 1.008 160 S CB -0.587 62.602 63.200 -0.018 0.000 1.279 160 S HN 0.248 nan 8.310 nan 0.000 0.508 161 L N 3.224 124.419 121.223 -0.048 0.000 2.350 161 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 161 L C 0.622 177.461 176.870 -0.052 0.000 1.099 161 L CA -0.657 54.147 54.840 -0.061 0.000 0.808 161 L CB 0.536 42.551 42.059 -0.074 0.000 1.149 161 L HN 0.807 nan 8.230 nan 0.000 0.442 162 N N -0.584 118.091 118.700 -0.042 0.000 2.110 162 N HA 0.114 4.853 4.740 -0.001 0.000 0.230 162 N C -0.500 175.052 175.510 0.070 0.000 1.353 162 N CA -0.524 52.521 53.050 -0.007 0.000 0.807 162 N CB 0.286 38.760 38.487 -0.022 0.000 1.244 162 N HN 0.655 nan 8.380 nan 0.000 0.504 163 H N 0.216 119.220 119.070 -0.110 0.000 3.154 163 H HA 0.673 5.228 4.556 -0.001 0.000 0.330 163 H C -1.534 173.700 175.328 -0.158 0.000 1.033 163 H CA -0.667 55.307 56.048 -0.122 0.000 1.393 163 H CB 1.119 30.782 29.762 -0.166 0.000 1.951 163 H HN 0.308 nan 8.280 nan 0.000 0.466 164 A N 5.365 127.875 122.820 -0.518 0.000 2.316 164 A HA 0.763 5.082 4.320 -0.001 0.000 0.284 164 A C -0.431 176.814 177.584 -0.566 0.000 1.115 164 A CA -0.239 51.551 52.037 -0.413 0.000 0.812 164 A CB 0.406 19.258 19.000 -0.246 0.000 1.064 164 A HN 0.729 nan 8.150 nan 0.000 0.489 165 M N 0.042 119.443 119.600 -0.331 0.000 3.385 165 M HA 0.510 4.990 4.480 -0.001 0.000 0.286 165 M C -1.798 174.425 176.300 -0.128 0.000 1.381 165 M CA -0.596 54.544 55.300 -0.266 0.000 0.813 165 M CB 1.867 34.334 32.600 -0.222 0.000 1.731 165 M HN 0.504 nan 8.290 nan 0.000 0.460 166 L N 1.050 122.234 121.223 -0.065 0.000 2.441 166 L HA 0.568 4.907 4.340 -0.001 0.000 0.270 166 L C -1.466 175.454 176.870 0.085 0.000 0.973 166 L CA -0.470 54.379 54.840 0.015 0.000 0.842 166 L CB 1.871 43.950 42.059 0.033 0.000 1.239 166 L HN 0.423 nan 8.230 nan 0.000 0.406 167 V N 5.897 125.865 119.914 0.090 0.000 2.427 167 V HA 0.150 4.269 4.120 -0.001 0.000 0.268 167 V C 0.976 177.224 176.094 0.256 0.000 1.046 167 V CA 0.260 62.663 62.300 0.173 0.000 0.970 167 V CB 1.189 33.064 31.823 0.085 0.000 1.001 167 V HN 0.677 nan 8.190 nan 0.000 0.476 168 V N 2.078 122.191 119.914 0.332 0.000 3.578 168 V HA 0.818 4.938 4.120 -0.001 0.000 0.290 168 V C 0.653 176.978 176.094 0.384 0.000 1.376 168 V CA 0.752 63.281 62.300 0.381 0.000 1.083 168 V CB -0.182 31.855 31.823 0.358 0.000 0.911 168 V HN 1.021 nan 8.190 nan 0.000 0.433 169 G N -0.023 108.988 108.800 0.351 0.000 2.323 169 G HA2 0.510 4.470 3.960 -0.001 0.000 0.291 169 G HA3 0.510 4.470 3.960 -0.001 0.000 0.291 169 G C -1.551 173.537 174.900 0.314 0.000 1.278 169 G CA -0.067 45.129 45.100 0.161 0.000 0.860 169 G HN 1.111 nan 8.290 nan 0.000 0.504 170 Y N -2.459 117.867 120.300 0.043 0.000 2.713 170 Y HA 0.877 5.426 4.550 -0.001 0.000 0.335 170 Y C 0.188 175.829 175.900 -0.432 0.000 1.222 170 Y CA -0.578 57.413 58.100 -0.183 0.000 1.061 170 Y CB 1.066 39.359 38.460 -0.279 0.000 1.314 170 Y HN 1.881 nan 8.280 nan 0.000 0.453 171 G N 0.299 108.696 108.800 -0.672 0.000 2.494 171 G HA2 0.593 4.552 3.960 -0.001 0.000 0.308 171 G HA3 0.593 4.552 3.960 -0.001 0.000 0.308 171 G C -2.168 172.403 174.900 -0.548 0.000 1.263 171 G CA -0.379 44.350 45.100 -0.617 0.000 0.840 171 G HN 1.284 nan 8.290 nan 0.000 0.479 172 F N -1.172 118.585 119.950 -0.321 0.000 2.645 172 F HA 0.843 5.370 4.527 -0.001 0.000 0.310 172 F C -1.111 174.773 175.800 0.141 0.000 1.102 172 F CA -1.680 56.284 58.000 -0.060 0.000 0.952 172 F CB 1.121 40.076 39.000 -0.075 0.000 1.326 172 F HN 0.430 nan 8.300 nan 0.000 0.456 173 I N 1.846 122.547 120.570 0.218 0.000 2.676 173 I HA 0.404 4.574 4.170 -0.001 0.000 0.309 173 I C 0.514 176.703 176.117 0.121 0.000 0.990 173 I CA -0.576 60.783 61.300 0.097 0.000 1.168 173 I CB 1.655 39.721 38.000 0.110 0.000 1.343 173 I HN 0.793 nan 8.210 nan 0.000 0.482 181 K N 1.127 121.570 120.400 0.072 0.000 2.118 181 K HA 0.619 4.939 4.320 -0.001 0.000 0.254 181 K C -1.028 175.598 176.600 0.043 0.000 0.961 181 K CA -0.686 55.602 56.287 0.002 0.000 0.876 181 K CB 1.078 33.492 32.500 -0.144 0.000 1.077 181 K HN 0.191 nan 8.250 nan 0.000 0.440 182 Y N -2.163 118.091 120.300 -0.077 0.000 2.597 182 Y HA 0.517 5.067 4.550 -0.001 0.000 0.340 182 Y C -1.695 174.138 175.900 -0.111 0.000 1.097 182 Y CA -1.644 56.427 58.100 -0.047 0.000 1.037 182 Y CB 0.655 39.167 38.460 0.086 0.000 1.305 182 Y HN 0.519 nan 8.280 nan 0.000 0.463 183 W N 2.973 124.501 121.300 0.381 0.000 2.417 183 W HA 0.584 5.244 4.660 -0.001 0.000 0.317 183 W C -0.937 175.851 176.519 0.449 0.000 1.121 183 W CA -0.802 56.747 57.345 0.340 0.000 1.208 183 W CB 1.596 31.216 29.460 0.266 0.000 1.253 183 W HN 0.497 nan 8.180 nan 0.000 0.533 184 L N 4.881 126.486 121.223 0.637 0.000 2.257 184 L HA 0.579 4.919 4.340 -0.001 0.000 0.290 184 L C -0.728 176.411 176.870 0.449 0.000 1.044 184 L CA -0.531 54.607 54.840 0.496 0.000 0.810 184 L CB 0.435 42.716 42.059 0.370 0.000 1.193 184 L HN 0.206 nan 8.230 nan 0.000 0.425 185 V N 5.052 125.219 119.914 0.423 0.000 2.531 185 V HA 0.429 4.548 4.120 -0.001 0.000 0.301 185 V C -0.117 176.145 176.094 0.280 0.000 1.034 185 V CA -0.998 61.494 62.300 0.321 0.000 0.865 185 V CB 1.542 33.511 31.823 0.243 0.000 0.995 185 V HN 0.665 nan 8.190 nan 0.000 0.424 186 K N 3.618 124.096 120.400 0.130 0.000 2.258 186 K HA 0.333 4.653 4.320 -0.001 0.000 0.284 186 K C -0.268 176.180 176.600 -0.253 0.000 1.051 186 K CA -0.350 55.778 56.287 -0.267 0.000 0.923 186 K CB 0.741 33.133 32.500 -0.181 0.000 1.046 186 K HN 0.735 nan 8.250 nan 0.000 0.474 187 N N 0.448 118.944 118.700 -0.341 0.000 2.530 187 N HA 0.213 4.953 4.740 -0.001 0.000 0.283 187 N C -0.677 174.568 175.510 -0.443 0.000 1.238 187 N CA -0.409 52.362 53.050 -0.465 0.000 0.971 187 N CB 1.432 39.472 38.487 -0.745 0.000 1.195 187 N HN 0.547 nan 8.380 nan 0.000 0.583 188 S N -0.498 114.861 115.700 -0.570 0.000 2.668 188 S HA 0.291 4.760 4.470 -0.001 0.000 0.244 188 S C -0.529 173.903 174.600 -0.281 0.000 1.140 188 S CA -0.673 57.234 58.200 -0.489 0.000 1.134 188 S CB -0.486 62.287 63.200 -0.711 0.000 0.954 188 S HN 0.525 nan 8.310 nan 0.000 0.490 189 W N 2.094 123.184 121.300 -0.350 0.000 2.771 189 W HA 0.618 5.277 4.660 -0.001 0.000 0.412 189 W C 1.039 177.477 176.519 -0.134 0.000 0.965 189 W CA -0.492 56.664 57.345 -0.315 0.000 2.045 189 W CB -0.295 28.840 29.460 -0.542 0.000 1.176 189 W HN 0.745 nan 8.180 nan 0.000 0.634 190 G N 0.725 109.574 108.800 0.082 0.000 2.746 190 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.685 190 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.685 190 G C 0.523 175.511 174.900 0.146 0.000 1.350 190 G CA -0.290 44.866 45.100 0.093 0.000 0.837 190 G HN 0.184 nan 8.290 nan 0.000 0.564 191 E N -0.165 120.108 120.200 0.121 0.000 2.268 191 E HA -0.072 4.277 4.350 -0.001 0.000 0.195 191 E C 2.080 178.771 176.600 0.151 0.000 0.995 191 E CA 1.128 57.610 56.400 0.137 0.000 0.836 191 E CB 0.065 29.831 29.700 0.111 0.000 0.763 191 E HN 0.530 nan 8.360 nan 0.000 0.491 192 E N -0.267 120.025 120.200 0.153 0.000 2.216 192 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 192 E C 0.338 177.035 176.600 0.163 0.000 0.988 192 E CA 0.197 56.675 56.400 0.130 0.000 0.834 192 E CB -0.218 29.546 29.700 0.107 0.000 0.772 192 E HN 0.229 nan 8.360 nan 0.000 0.479 193 W N 2.228 123.566 121.300 0.064 0.000 2.210 193 W HA 0.292 4.952 4.660 -0.001 0.000 0.330 193 W C 1.225 177.795 176.519 0.085 0.000 1.334 193 W CA 1.685 59.080 57.345 0.083 0.000 1.227 193 W CB 0.350 29.908 29.460 0.162 0.000 1.178 193 W HN 0.337 nan 8.180 nan 0.000 0.560 194 G N 4.737 112.971 108.800 -0.943 0.000 2.566 194 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.280 194 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.280 194 G C -0.283 174.423 174.900 -0.322 0.000 1.225 194 G CA 0.428 44.999 45.100 -0.882 0.000 0.966 194 G HN 0.708 nan 8.290 nan 0.000 0.560 195 M N 2.050 121.597 119.600 -0.088 0.000 2.589 195 M HA 0.447 4.927 4.480 -0.001 0.000 0.340 195 M C 1.287 177.676 176.300 0.148 0.000 1.308 195 M CA 0.836 56.142 55.300 0.010 0.000 1.332 195 M CB 0.476 33.106 32.600 0.050 0.000 1.219 195 M HN 2.123 nan 8.290 nan 0.000 0.467 196 G N 1.430 110.302 108.800 0.119 0.000 2.283 196 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.280 196 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.280 196 G C 0.784 175.868 174.900 0.307 0.000 1.029 196 G CA 0.557 45.775 45.100 0.197 0.000 0.840 196 G HN 1.216 nan 8.290 nan 0.000 0.505 197 G N -2.970 105.994 108.800 0.273 0.000 2.176 197 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.232 197 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.232 197 G C 0.221 175.198 174.900 0.128 0.000 0.986 197 G CA 0.694 45.940 45.100 0.242 0.000 0.643 197 G HN 1.265 nan 8.290 nan 0.000 0.522 198 Y N -1.122 119.325 120.300 0.244 0.000 2.528 198 Y HA 0.743 5.292 4.550 -0.001 0.000 0.335 198 Y C 0.297 176.307 175.900 0.184 0.000 1.093 198 Y CA -0.734 57.499 58.100 0.223 0.000 1.134 198 Y CB 2.311 40.859 38.460 0.146 0.000 1.253 198 Y HN 0.361 nan 8.280 nan 0.000 0.478 199 V N 2.324 122.412 119.914 0.290 0.000 2.709 199 V HA 0.483 4.603 4.120 -0.001 0.000 0.308 199 V C -1.399 174.742 176.094 0.079 0.000 1.062 199 V CA -1.153 61.113 62.300 -0.057 0.000 0.901 199 V CB 1.766 33.345 31.823 -0.406 0.000 1.003 199 V HN 0.726 nan 8.190 nan 0.000 0.425 200 K N 7.287 127.706 120.400 0.032 0.000 2.262 200 K HA 0.543 4.862 4.320 -0.001 0.000 0.282 200 K C -0.676 176.055 176.600 0.218 0.000 1.066 200 K CA -0.350 56.010 56.287 0.121 0.000 0.901 200 K CB 1.010 33.385 32.500 -0.208 0.000 1.089 200 K HN 0.548 nan 8.250 nan 0.000 0.476 201 M N 2.123 121.970 119.600 0.412 0.000 2.336 201 M HA 0.278 4.758 4.480 -0.001 0.000 0.342 201 M C 0.076 176.697 176.300 0.535 0.000 1.128 201 M CA -0.914 54.699 55.300 0.521 0.000 1.016 201 M CB 1.558 34.498 32.600 0.567 0.000 1.665 201 M HN 0.664 nan 8.290 nan 0.000 0.445 202 A N 3.562 126.655 122.820 0.455 0.000 2.580 202 A HA 0.049 4.368 4.320 -0.001 0.000 0.244 202 A C 0.195 177.989 177.584 0.349 0.000 1.045 202 A CA 0.546 52.763 52.037 0.299 0.000 0.761 202 A CB -0.209 18.870 19.000 0.131 0.000 0.962 202 A HN 0.801 nan 8.150 nan 0.000 0.512 203 K N 2.258 122.725 120.400 0.111 0.000 2.207 203 K HA 0.375 4.695 4.320 -0.001 0.000 0.255 203 K C -0.722 175.865 176.600 -0.023 0.000 0.941 203 K CA -0.484 55.739 56.287 -0.108 0.000 0.825 203 K CB 0.714 32.736 32.500 -0.798 0.000 1.119 203 K HN 0.693 nan 8.250 nan 0.000 0.430 204 D N 2.602 123.047 120.400 0.075 0.000 2.772 204 D HA -0.167 4.473 4.640 -0.001 0.000 0.233 204 D C -0.803 175.541 176.300 0.073 0.000 1.143 204 D CA 0.893 54.928 54.000 0.058 0.000 0.700 204 D CB -0.586 40.190 40.800 -0.041 0.000 1.076 204 D HN 0.627 nan 8.370 nan 0.000 0.430 205 R N 0.150 120.737 120.500 0.145 0.000 2.983 205 R HA 0.298 4.637 4.340 -0.001 0.000 0.300 205 R C 0.195 176.625 176.300 0.218 0.000 1.367 205 R CA -0.641 55.548 56.100 0.149 0.000 1.564 205 R CB 0.570 30.952 30.300 0.137 0.000 1.314 205 R HN 0.068 nan 8.270 nan 0.000 0.622 206 R N 1.161 121.760 120.500 0.166 0.000 3.336 206 R HA -0.232 4.107 4.340 -0.001 0.000 0.260 206 R C -0.386 176.021 176.300 0.178 0.000 1.032 206 R CA 0.542 56.735 56.100 0.154 0.000 0.693 206 R CB -1.651 28.734 30.300 0.142 0.000 1.134 206 R HN 0.678 nan 8.270 nan 0.000 0.433 207 N N 0.541 119.362 118.700 0.202 0.000 2.714 207 N HA -0.256 4.484 4.740 -0.001 0.000 0.253 207 N C -0.265 175.360 175.510 0.192 0.000 1.024 207 N CA 1.324 54.487 53.050 0.189 0.000 0.726 207 N CB -0.652 37.902 38.487 0.111 0.000 0.908 207 N HN 0.600 nan 8.380 nan 0.000 0.542 208 H N 0.625 119.798 119.070 0.171 0.000 3.070 208 H HA 0.097 4.653 4.556 -0.001 0.000 0.313 208 H C 0.975 176.360 175.328 0.095 0.000 0.997 208 H CA 1.488 57.615 56.048 0.132 0.000 1.438 208 H CB 0.217 30.107 29.762 0.212 0.000 1.455 208 H HN 0.615 nan 8.280 nan 0.000 0.575 209 c N 3.035 121.388 118.600 -0.413 0.000 4.320 209 c HA -0.205 4.365 4.570 -0.001 0.000 0.281 209 c C 1.618 175.622 174.090 -0.144 0.000 1.432 209 c CA 1.041 57.179 56.329 -0.318 0.000 1.884 209 c CB -2.327 39.961 42.510 -0.370 0.000 1.378 209 c HN 1.286 nan 8.230 nan 0.000 0.771 210 G N -0.646 108.109 108.800 -0.075 0.000 2.147 210 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 210 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 210 G C 0.472 175.330 174.900 -0.071 0.000 1.005 210 G CA 0.495 45.563 45.100 -0.054 0.000 0.713 210 G HN 1.035 nan 8.290 nan 0.000 0.515 211 I N 0.570 121.099 120.570 -0.069 0.000 2.248 211 I HA 0.044 4.213 4.170 -0.001 0.000 0.248 211 I C 2.528 178.520 176.117 -0.208 0.000 1.107 211 I CA 2.856 64.063 61.300 -0.155 0.000 1.373 211 I CB -0.044 37.843 38.000 -0.189 0.000 1.055 211 I HN 0.573 nan 8.210 nan 0.000 0.418 212 A N -1.665 121.078 122.820 -0.128 0.000 2.308 212 A HA 0.190 4.509 4.320 -0.001 0.000 0.217 212 A C 2.104 179.653 177.584 -0.058 0.000 1.216 212 A CA 0.690 52.661 52.037 -0.110 0.000 0.864 212 A CB -0.360 18.622 19.000 -0.031 0.000 0.902 212 A HN 0.366 nan 8.150 nan 0.000 0.499 213 S N -0.580 115.086 115.700 -0.056 0.000 2.524 213 S HA 0.374 4.844 4.470 -0.001 0.000 0.216 213 S C 0.976 175.550 174.600 -0.044 0.000 0.987 213 S CA 0.614 58.792 58.200 -0.037 0.000 0.909 213 S CB 0.365 63.545 63.200 -0.033 0.000 0.781 213 S HN 0.774 nan 8.310 nan 0.000 0.521 214 A N 1.088 123.872 122.820 -0.060 0.000 3.045 214 A HA 0.748 5.068 4.320 -0.001 0.000 0.244 214 A C 0.010 177.563 177.584 -0.052 0.000 0.917 214 A CA -0.393 51.607 52.037 -0.062 0.000 1.075 214 A CB 0.035 18.982 19.000 -0.087 0.000 1.202 214 A HN 0.302 nan 8.150 nan 0.000 0.486 215 A N 0.885 123.689 122.820 -0.027 0.000 2.301 215 A HA 0.882 5.201 4.320 -0.001 0.000 0.312 215 A C 0.346 177.972 177.584 0.069 0.000 1.182 215 A CA 0.295 52.333 52.037 0.002 0.000 0.826 215 A CB 0.548 19.535 19.000 -0.022 0.000 1.134 215 A HN 1.702 nan 8.150 nan 0.000 0.501 216 S N 0.381 116.161 115.700 0.134 0.000 2.611 216 S HA 0.807 5.276 4.470 -0.001 0.000 0.268 216 S C -1.031 173.750 174.600 0.302 0.000 1.156 216 S CA -0.550 57.763 58.200 0.188 0.000 0.817 216 S CB 0.898 64.217 63.200 0.197 0.000 1.122 216 S HN 1.815 nan 8.310 nan 0.000 0.466 217 Y N -2.015 118.346 120.300 0.102 0.000 2.597 217 Y HA 0.895 5.445 4.550 -0.001 0.000 0.340 217 Y C -3.408 172.294 175.900 -0.331 0.000 1.097 217 Y CA -2.509 55.532 58.100 -0.098 0.000 1.037 217 Y CB 1.025 39.441 38.460 -0.073 0.000 1.305 217 Y HN 0.591 nan 8.280 nan 0.000 0.463 218 P HA 0.258 nan 4.420 nan 0.000 0.284 218 P C -0.760 176.460 177.300 -0.134 0.000 1.258 218 P CA -0.284 62.454 63.100 -0.604 0.000 0.824 218 P CB 1.799 32.965 31.700 -0.889 0.000 1.038 219 T N -0.836 113.661 114.554 -0.094 0.000 2.794 219 T HA 0.604 4.953 4.350 -0.001 0.000 0.280 219 T C 0.383 175.069 174.700 -0.023 0.000 0.987 219 T CA -0.618 61.476 62.100 -0.010 0.000 0.993 219 T CB 0.819 69.673 68.868 -0.022 0.000 0.939 219 T HN 0.391 nan 8.240 nan 0.000 0.449 220 V N 0.000 119.908 119.914 -0.010 0.000 2.409 220 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 220 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 220 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556