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 1fsk_1_H DATA FIRST_RESID 1 DATA SEQUENCE NIVLTQSPKS MSVSVGERVT LSCKASENVD TYVFWFQQKP DQSPKLLLYG DATA SEQUENCE PSNRYTGVPD RFTGSGSTTD FTLTISSVQA EDLADYHCGQ SYSYPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVCFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTCEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.541 175.510 0.052 0.000 1.280 1 N CA 0.000 53.077 53.050 0.045 0.000 0.885 1 N CB 0.000 38.507 38.487 0.033 0.000 1.341 2 I N 1.309 121.914 120.570 0.059 0.000 2.934 2 I HA 0.492 4.662 4.170 0.001 0.000 0.315 2 I C 0.135 176.266 176.117 0.024 0.000 0.997 2 I CA -1.128 60.202 61.300 0.050 0.000 1.184 2 I CB 1.456 39.494 38.000 0.063 0.000 1.400 2 I HN 0.272 nan 8.210 nan 0.000 0.549 3 V N 3.341 123.263 119.914 0.013 0.000 2.447 3 V HA 0.486 4.606 4.120 0.001 0.000 0.292 3 V C -0.769 175.318 176.094 -0.012 0.000 1.021 3 V CA -0.705 61.600 62.300 0.008 0.000 0.850 3 V CB 1.240 33.076 31.823 0.022 0.000 1.005 3 V HN 0.463 nan 8.190 nan 0.000 0.426 4 L N 4.552 125.754 121.223 -0.034 0.000 2.260 4 L HA 0.546 4.887 4.340 0.001 0.000 0.289 4 L C 0.429 177.289 176.870 -0.016 0.000 1.057 4 L CA 0.023 54.822 54.840 -0.069 0.000 0.811 4 L CB 1.296 43.264 42.059 -0.152 0.000 1.184 4 L HN 0.695 nan 8.230 nan 0.000 0.429 5 T N 3.317 117.872 114.554 0.002 0.000 2.758 5 T HA 0.323 4.674 4.350 0.001 0.000 0.285 5 T C -0.210 174.522 174.700 0.053 0.000 0.981 5 T CA -0.595 61.525 62.100 0.033 0.000 0.965 5 T CB 1.136 70.027 68.868 0.038 0.000 0.927 5 T HN 0.470 nan 8.240 nan 0.000 0.448 6 Q N 2.050 121.893 119.800 0.072 0.000 2.245 6 Q HA 0.684 5.024 4.340 0.001 0.000 0.256 6 Q C -0.507 175.553 176.000 0.100 0.000 0.942 6 Q CA -0.816 55.052 55.803 0.108 0.000 0.896 6 Q CB 1.864 30.683 28.738 0.135 0.000 1.272 6 Q HN 0.798 nan 8.270 nan 0.000 0.442 7 S N 0.891 116.656 115.700 0.107 0.000 2.533 7 S HA 0.638 5.109 4.470 0.001 0.000 0.271 7 S C -2.744 171.902 174.600 0.077 0.000 1.143 7 S CA -1.208 57.040 58.200 0.082 0.000 0.891 7 S CB 1.870 65.109 63.200 0.065 0.000 1.105 7 S HN 0.391 nan 8.310 nan 0.000 0.468 8 P HA 0.419 nan 4.420 nan 0.000 0.279 8 P C 0.300 177.638 177.300 0.062 0.000 1.282 8 P CA -0.451 62.681 63.100 0.053 0.000 0.788 8 P CB 0.847 32.571 31.700 0.041 0.000 1.139 9 K N -0.256 120.177 120.400 0.054 0.000 2.211 9 K HA -0.008 4.313 4.320 0.001 0.000 0.203 9 K C 0.746 177.382 176.600 0.060 0.000 1.050 9 K CA 0.981 57.303 56.287 0.058 0.000 0.945 9 K CB -0.329 32.199 32.500 0.048 0.000 0.732 9 K HN 0.659 nan 8.250 nan 0.000 0.451 10 S N -1.761 113.972 115.700 0.055 0.000 2.565 10 S HA 0.591 5.062 4.470 0.001 0.000 0.269 10 S C -0.832 173.798 174.600 0.050 0.000 1.153 10 S CA -1.139 57.095 58.200 0.058 0.000 0.835 10 S CB 1.220 64.453 63.200 0.055 0.000 1.122 10 S HN -0.037 nan 8.310 nan 0.000 0.462 11 M N 1.805 121.437 119.600 0.052 0.000 2.446 11 M HA 0.517 4.997 4.480 0.001 0.000 0.294 11 M C -1.296 175.031 176.300 0.045 0.000 1.158 11 M CA -0.486 54.836 55.300 0.037 0.000 0.899 11 M CB 2.733 35.343 32.600 0.017 0.000 1.687 11 M HN 0.755 nan 8.290 nan 0.000 0.455 12 S N 2.313 118.038 115.700 0.042 0.000 2.659 12 S HA 0.750 5.221 4.470 0.001 0.000 0.312 12 S C -0.806 173.818 174.600 0.040 0.000 1.114 12 S CA -0.760 57.473 58.200 0.056 0.000 1.063 12 S CB 1.538 64.784 63.200 0.076 0.000 0.996 12 S HN 0.566 nan 8.310 nan 0.000 0.478 13 V N 0.721 120.653 119.914 0.031 0.000 3.181 13 V HA 0.827 4.947 4.120 0.001 0.000 0.308 13 V C -0.388 175.715 176.094 0.014 0.000 1.214 13 V CA -0.928 61.380 62.300 0.014 0.000 1.053 13 V CB 1.839 33.653 31.823 -0.014 0.000 1.069 13 V HN 0.615 nan 8.190 nan 0.000 0.441 14 S N 0.885 116.589 115.700 0.007 0.000 2.616 14 S HA 0.552 5.022 4.470 0.001 0.000 0.277 14 S C -0.020 174.569 174.600 -0.017 0.000 1.234 14 S CA -0.083 58.119 58.200 0.003 0.000 1.028 14 S CB 1.550 64.758 63.200 0.013 0.000 0.988 14 S HN 1.737 nan 8.310 nan 0.000 0.522 15 V N 2.648 122.549 119.914 -0.023 0.000 2.434 15 V HA 0.495 4.615 4.120 0.001 0.000 0.281 15 V C 1.014 177.088 176.094 -0.034 0.000 1.005 15 V CA 1.635 63.916 62.300 -0.033 0.000 1.089 15 V CB -0.392 31.411 31.823 -0.033 0.000 0.978 15 V HN 1.252 nan 8.190 nan 0.000 0.474 16 G N 3.794 112.566 108.800 -0.047 0.000 2.545 16 G HA2 -0.155 3.805 3.960 0.001 0.000 0.195 16 G HA3 -0.155 3.805 3.960 0.001 0.000 0.195 16 G C 0.262 175.127 174.900 -0.058 0.000 1.009 16 G CA 0.088 45.158 45.100 -0.049 0.000 0.703 16 G HN 0.763 nan 8.290 nan 0.000 0.479 17 E N 0.560 120.729 120.200 -0.053 0.000 2.455 17 E HA 0.284 4.634 4.350 0.001 0.000 0.259 17 E C 0.357 176.909 176.600 -0.080 0.000 1.245 17 E CA 0.089 56.456 56.400 -0.055 0.000 1.013 17 E CB 0.501 30.175 29.700 -0.043 0.000 0.978 17 E HN 0.375 nan 8.360 nan 0.000 0.479 18 R N 0.561 121.014 120.500 -0.078 0.000 2.637 18 R HA 0.490 4.830 4.340 0.001 0.000 0.291 18 R C -1.527 174.713 176.300 -0.100 0.000 0.963 18 R CA -0.482 55.557 56.100 -0.100 0.000 0.901 18 R CB 1.312 31.559 30.300 -0.087 0.000 1.160 18 R HN 0.265 nan 8.270 nan 0.000 0.457 19 V N 1.679 121.513 119.914 -0.132 0.000 3.114 19 V HA 0.523 4.643 4.120 0.001 0.000 0.308 19 V C -0.808 175.193 176.094 -0.156 0.000 1.168 19 V CA -0.721 61.501 62.300 -0.130 0.000 1.015 19 V CB 2.681 34.418 31.823 -0.143 0.000 1.050 19 V HN 0.872 nan 8.190 nan 0.000 0.433 20 T N 4.405 118.880 114.554 -0.132 0.000 2.991 20 T HA 0.559 4.909 4.350 0.001 0.000 0.303 20 T C -1.122 173.509 174.700 -0.114 0.000 1.015 20 T CA -0.411 61.605 62.100 -0.141 0.000 1.007 20 T CB 1.124 69.933 68.868 -0.098 0.000 1.034 20 T HN 0.270 nan 8.240 nan 0.000 0.446 21 L N 2.807 123.931 121.223 -0.165 0.000 2.344 21 L HA 0.775 5.115 4.340 0.001 0.000 0.272 21 L C 0.707 177.611 176.870 0.057 0.000 1.035 21 L CA -0.601 54.199 54.840 -0.068 0.000 0.807 21 L CB 1.586 43.568 42.059 -0.128 0.000 1.237 21 L HN 0.783 nan 8.230 nan 0.000 0.442 22 S N 0.873 116.690 115.700 0.195 0.000 2.513 22 S HA 0.577 5.047 4.470 0.001 0.000 0.299 22 S C -0.946 173.865 174.600 0.351 0.000 1.087 22 S CA -0.593 57.769 58.200 0.270 0.000 1.012 22 S CB 1.848 65.138 63.200 0.150 0.000 1.044 22 S HN 0.701 nan 8.310 nan 0.000 0.485 23 C N 4.509 124.019 119.300 0.350 0.000 2.446 23 C HA 0.779 5.239 4.460 0.001 0.000 0.329 23 C C -1.524 173.567 174.990 0.168 0.000 1.166 23 C CA -0.557 58.548 59.018 0.145 0.000 1.341 23 C CB 0.670 28.303 27.740 -0.178 0.000 1.970 23 C HN 0.931 nan 8.230 nan 0.000 0.452 24 K N 4.467 124.926 120.400 0.098 0.000 2.413 24 K HA 0.689 5.009 4.320 0.001 0.000 0.257 24 K C -0.308 176.322 176.600 0.051 0.000 0.946 24 K CA -0.101 56.251 56.287 0.108 0.000 0.823 24 K CB 1.775 34.324 32.500 0.081 0.000 1.109 24 K HN 0.784 nan 8.250 nan 0.000 0.427 25 A N 1.217 124.075 122.820 0.063 0.000 2.293 25 A HA 0.349 4.669 4.320 0.001 0.000 0.302 25 A C 1.026 178.624 177.584 0.024 0.000 1.119 25 A CA -0.351 51.692 52.037 0.011 0.000 0.823 25 A CB 0.471 19.462 19.000 -0.016 0.000 1.097 25 A HN 0.727 nan 8.150 nan 0.000 0.491 26 S N -0.021 115.688 115.700 0.016 0.000 2.603 26 S HA 0.127 4.597 4.470 0.001 0.000 0.229 26 S C 0.367 174.981 174.600 0.023 0.000 0.972 26 S CA 0.933 59.146 58.200 0.022 0.000 0.935 26 S CB -0.387 62.828 63.200 0.026 0.000 0.769 26 S HN 0.750 nan 8.310 nan 0.000 0.536 27 E N 0.067 120.275 120.200 0.015 0.000 2.394 27 E HA 0.289 4.639 4.350 0.001 0.000 0.266 27 E C -1.357 175.214 176.600 -0.048 0.000 1.065 27 E CA -1.007 55.394 56.400 0.002 0.000 0.885 27 E CB 0.412 30.135 29.700 0.038 0.000 1.659 27 E HN 0.131 nan 8.360 nan 0.000 0.462 28 N N 1.039 119.675 118.700 -0.106 0.000 2.529 28 N HA 0.138 4.878 4.740 0.001 0.000 0.278 28 N C 0.075 175.271 175.510 -0.523 0.000 1.146 28 N CA 0.176 53.106 53.050 -0.200 0.000 0.980 28 N CB 1.487 39.876 38.487 -0.164 0.000 1.124 28 N HN 0.383 nan 8.380 nan 0.000 0.458 29 V N -1.108 118.541 119.914 -0.441 0.000 3.337 29 V HA 0.280 4.400 4.120 0.001 0.000 0.307 29 V C 0.517 176.413 176.094 -0.331 0.000 1.505 29 V CA -0.177 61.744 62.300 -0.632 0.000 1.072 29 V CB -0.201 31.493 31.823 -0.216 0.000 0.929 29 V HN 0.674 nan 8.190 nan 0.000 0.455 30 D N 2.711 122.962 120.400 -0.247 0.000 4.508 30 D HA -0.278 4.362 4.640 0.001 0.000 0.178 30 D C 1.291 177.505 176.300 -0.143 0.000 0.644 30 D CA 3.338 57.216 54.000 -0.204 0.000 1.244 30 D CB -1.505 39.127 40.800 -0.279 0.000 0.727 30 D HN 0.839 nan 8.370 nan 0.000 0.495 31 T N -2.969 111.342 114.554 -0.405 0.000 3.262 31 T HA 0.282 4.633 4.350 0.001 0.000 0.300 31 T C 0.610 175.172 174.700 -0.231 0.000 0.959 31 T CA -0.381 61.590 62.100 -0.214 0.000 0.936 31 T CB -0.640 68.099 68.868 -0.216 0.000 1.169 31 T HN 0.355 nan 8.240 nan 0.000 0.532 32 Y N 1.995 122.331 120.300 0.060 0.000 3.007 32 Y HA 0.506 5.057 4.550 0.001 0.000 0.390 32 Y C 0.264 176.122 175.900 -0.071 0.000 1.065 32 Y CA -0.804 57.328 58.100 0.052 0.000 1.845 32 Y CB -0.283 38.240 38.460 0.104 0.000 1.828 32 Y HN 0.110 nan 8.280 nan 0.000 0.458 33 V N 1.016 120.869 119.914 -0.101 0.000 2.864 33 V HA 0.599 4.720 4.120 0.001 0.000 0.314 33 V C -0.447 175.478 176.094 -0.281 0.000 1.073 33 V CA -1.172 60.806 62.300 -0.537 0.000 0.956 33 V CB 1.980 33.177 31.823 -1.043 0.000 1.023 33 V HN 0.271 nan 8.190 nan 0.000 0.435 34 F N -0.047 119.611 119.950 -0.487 0.000 2.693 34 F HA 0.766 5.294 4.527 0.000 0.000 0.309 34 F C -1.812 173.615 175.800 -0.622 0.000 1.129 34 F CA -1.492 56.266 58.000 -0.404 0.000 0.948 34 F CB 1.025 39.815 39.000 -0.350 0.000 1.315 34 F HN 0.378 nan 8.300 nan 0.000 0.447 35 W N 1.470 122.649 121.300 -0.202 0.000 2.666 35 W HA 0.761 5.422 4.660 0.001 0.000 0.334 35 W C -1.557 174.816 176.519 -0.244 0.000 1.051 35 W CA -0.770 56.463 57.345 -0.186 0.000 1.224 35 W CB 1.826 31.279 29.460 -0.013 0.000 1.405 35 W HN 0.364 nan 8.180 nan 0.000 0.513 36 F N 1.387 121.616 119.950 0.465 0.000 2.522 36 F HA 0.376 4.903 4.527 0.001 0.000 0.324 36 F C 0.186 176.118 175.800 0.220 0.000 1.077 36 F CA -1.221 56.966 58.000 0.312 0.000 0.944 36 F CB 1.956 41.128 39.000 0.286 0.000 1.175 36 F HN 0.147 nan 8.300 nan 0.000 0.468 37 Q N 3.496 123.447 119.800 0.252 0.000 2.363 37 Q HA 0.244 4.584 4.340 0.001 0.000 0.265 37 Q C -1.430 174.500 176.000 -0.117 0.000 1.032 37 Q CA -0.630 55.078 55.803 -0.159 0.000 0.746 37 Q CB 1.664 30.290 28.738 -0.187 0.000 1.237 37 Q HN 0.782 nan 8.270 nan 0.000 0.475 38 Q N 4.487 124.188 119.800 -0.164 0.000 2.394 38 Q HA 0.308 4.648 4.340 0.001 0.000 0.259 38 Q C -1.059 174.866 176.000 -0.126 0.000 1.021 38 Q CA -0.382 55.377 55.803 -0.073 0.000 0.805 38 Q CB 1.044 29.812 28.738 0.050 0.000 1.226 38 Q HN 0.468 nan 8.270 nan 0.000 0.476 39 K N 3.382 123.722 120.400 -0.099 0.000 2.120 39 K HA 0.313 4.633 4.320 0.001 0.000 0.245 39 K C -2.243 174.325 176.600 -0.055 0.000 1.024 39 K CA -1.634 54.605 56.287 -0.080 0.000 0.906 39 K CB 0.346 32.814 32.500 -0.053 0.000 1.051 39 K HN 0.501 nan 8.250 nan 0.000 0.491 40 P HA -0.082 nan 4.420 nan 0.000 0.267 40 P C -1.051 176.229 177.300 -0.034 0.000 1.209 40 P CA 0.420 63.497 63.100 -0.039 0.000 0.763 40 P CB 0.375 32.048 31.700 -0.045 0.000 0.816 41 D N 0.967 121.350 120.400 -0.028 0.000 2.716 41 D HA -0.140 4.501 4.640 0.001 0.000 0.239 41 D C -0.332 175.951 176.300 -0.029 0.000 1.125 41 D CA 1.159 55.143 54.000 -0.026 0.000 0.681 41 D CB -1.061 39.725 40.800 -0.024 0.000 1.070 41 D HN 0.617 nan 8.370 nan 0.000 0.432 42 Q N -0.757 119.023 119.800 -0.033 0.000 2.353 42 Q HA 0.396 4.736 4.340 0.001 0.000 0.275 42 Q C -0.150 175.823 176.000 -0.045 0.000 1.029 42 Q CA -0.772 55.011 55.803 -0.034 0.000 0.848 42 Q CB 1.913 30.634 28.738 -0.030 0.000 1.390 42 Q HN 0.177 nan 8.270 nan 0.000 0.401 43 S N 0.919 116.590 115.700 -0.049 0.000 2.579 43 S HA 0.382 4.852 4.470 0.001 0.000 0.275 43 S C -2.339 172.214 174.600 -0.078 0.000 1.345 43 S CA -0.888 57.267 58.200 -0.076 0.000 1.031 43 S CB 0.078 63.235 63.200 -0.071 0.000 0.892 43 S HN 0.256 nan 8.310 nan 0.000 0.529 44 P HA 0.242 nan 4.420 nan 0.000 0.269 44 P C -0.699 176.585 177.300 -0.027 0.000 1.217 44 P CA -0.184 62.846 63.100 -0.117 0.000 0.783 44 P CB 0.315 31.790 31.700 -0.376 0.000 0.898 45 K N 1.018 121.486 120.400 0.115 0.000 2.371 45 K HA 0.438 4.758 4.320 0.001 0.000 0.251 45 K C -1.006 175.828 176.600 0.391 0.000 0.934 45 K CA -1.041 55.359 56.287 0.188 0.000 0.798 45 K CB 1.453 34.024 32.500 0.118 0.000 1.204 45 K HN 0.218 nan 8.250 nan 0.000 0.427 46 L N 4.303 125.755 121.223 0.382 0.000 2.456 46 L HA 0.068 4.408 4.340 0.001 0.000 0.277 46 L C 0.197 177.233 176.870 0.278 0.000 1.124 46 L CA 0.258 55.291 54.840 0.322 0.000 0.880 46 L CB 0.156 42.201 42.059 -0.023 0.000 1.192 46 L HN 0.736 nan 8.230 nan 0.000 0.463 47 L N 5.379 126.725 121.223 0.205 0.000 2.208 47 L HA 0.284 4.624 4.340 0.001 0.000 0.196 47 L C 0.034 176.995 176.870 0.151 0.000 1.130 47 L CA 0.918 55.829 54.840 0.117 0.000 0.791 47 L CB -0.058 42.051 42.059 0.083 0.000 0.969 47 L HN 0.490 nan 8.230 nan 0.000 0.468 48 L N 0.880 122.208 121.223 0.174 0.000 2.295 48 L HA 0.269 4.609 4.340 0.001 0.000 0.281 48 L C -1.209 175.751 176.870 0.151 0.000 1.018 48 L CA -0.614 54.316 54.840 0.150 0.000 0.841 48 L CB 0.538 42.721 42.059 0.205 0.000 1.218 48 L HN 0.273 nan 8.230 nan 0.000 0.424 49 Y N 2.423 122.789 120.300 0.111 0.000 2.365 49 Y HA 0.700 5.250 4.550 0.001 0.000 0.340 49 Y C 0.755 176.719 175.900 0.106 0.000 1.016 49 Y CA -0.944 57.172 58.100 0.026 0.000 1.196 49 Y CB 0.497 38.909 38.460 -0.079 0.000 1.167 49 Y HN 0.855 nan 8.280 nan 0.000 0.509 50 G N 5.130 114.023 108.800 0.154 0.000 2.892 50 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 50 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 50 G C -2.712 172.199 174.900 0.018 0.000 1.244 50 G CA -0.783 44.364 45.100 0.079 0.000 0.947 50 G HN 0.800 nan 8.290 nan 0.000 0.584 51 P HA 0.189 nan 4.420 nan 0.000 0.269 51 P C 0.945 178.287 177.300 0.071 0.000 1.205 51 P CA 1.541 64.765 63.100 0.207 0.000 0.780 51 P CB 0.550 32.454 31.700 0.340 0.000 0.858 52 S N -0.361 115.382 115.700 0.073 0.000 3.521 52 S HA -0.213 4.257 4.470 0.001 0.000 0.362 52 S C -0.126 174.431 174.600 -0.071 0.000 1.044 52 S CA 0.725 58.924 58.200 -0.003 0.000 1.091 52 S CB -2.574 60.626 63.200 -0.000 0.000 0.908 52 S HN 0.684 nan 8.310 nan 0.000 0.473 53 N N 1.160 119.764 118.700 -0.159 0.000 2.581 53 N HA 0.246 4.986 4.740 0.001 0.000 0.279 53 N C -0.756 174.576 175.510 -0.296 0.000 1.124 53 N CA -0.571 52.279 53.050 -0.333 0.000 0.833 53 N CB 1.572 39.602 38.487 -0.762 0.000 1.338 53 N HN 0.420 nan 8.380 nan 0.000 0.533 54 R N 1.768 122.241 120.500 -0.045 0.000 2.421 54 R HA 0.069 4.410 4.340 0.001 0.000 0.305 54 R C 0.126 176.595 176.300 0.282 0.000 1.039 54 R CA 0.006 56.162 56.100 0.093 0.000 1.003 54 R CB 0.605 30.966 30.300 0.102 0.000 0.959 54 R HN 0.510 nan 8.270 nan 0.000 0.427 55 Y N 1.978 122.427 120.300 0.247 0.000 2.385 55 Y HA -0.068 4.482 4.550 0.001 0.000 0.346 55 Y C 0.599 176.601 175.900 0.171 0.000 1.270 55 Y CA -0.131 58.185 58.100 0.360 0.000 1.472 55 Y CB 0.839 39.471 38.460 0.287 0.000 1.354 55 Y HN 0.487 nan 8.280 nan 0.000 0.611 56 T N 3.913 118.046 114.554 -0.702 0.000 2.765 56 T HA 0.232 4.582 4.350 0.001 0.000 0.275 56 T C 0.675 175.166 174.700 -0.348 0.000 1.007 56 T CA 1.629 63.400 62.100 -0.549 0.000 1.175 56 T CB -0.583 67.840 68.868 -0.742 0.000 0.993 56 T HN 1.093 nan 8.240 nan 0.000 0.510 57 G N 3.065 111.779 108.800 -0.144 0.000 4.240 57 G HA2 -0.285 3.675 3.960 0.001 0.000 0.254 57 G HA3 -0.285 3.675 3.960 0.001 0.000 0.254 57 G C 0.163 175.065 174.900 0.003 0.000 1.712 57 G CA -0.420 44.642 45.100 -0.063 0.000 1.374 57 G HN 1.119 nan 8.290 nan 0.000 0.631 58 V N 4.395 124.317 119.914 0.012 0.000 3.141 58 V HA 0.067 4.188 4.120 0.001 0.000 0.280 58 V C -0.863 175.321 176.094 0.150 0.000 1.388 58 V CA 0.808 63.135 62.300 0.046 0.000 1.417 58 V CB -0.632 31.192 31.823 0.001 0.000 0.805 58 V HN 0.707 nan 8.190 nan 0.000 0.434 59 P HA 0.144 nan 4.420 nan 0.000 0.271 59 P C 0.404 177.842 177.300 0.231 0.000 1.218 59 P CA -0.377 62.856 63.100 0.222 0.000 0.780 59 P CB 0.667 32.494 31.700 0.212 0.000 0.901 60 D N 2.777 123.242 120.400 0.108 0.000 2.411 60 D HA -0.160 4.481 4.640 0.001 0.000 0.226 60 D C 1.158 177.463 176.300 0.008 0.000 0.988 60 D CA 0.675 54.713 54.000 0.064 0.000 0.938 60 D CB -0.302 40.515 40.800 0.028 0.000 0.883 60 D HN 0.508 nan 8.370 nan 0.000 0.525 61 R N -0.106 120.365 120.500 -0.049 0.000 2.236 61 R HA 0.064 4.405 4.340 0.001 0.000 0.208 61 R C 0.272 176.359 176.300 -0.354 0.000 1.036 61 R CA 0.277 56.231 56.100 -0.243 0.000 1.001 61 R CB -0.175 29.902 30.300 -0.372 0.000 0.896 61 R HN 0.123 nan 8.270 nan 0.000 0.464 62 F N 1.488 121.408 119.950 -0.051 0.000 2.404 62 F HA 0.307 4.835 4.527 0.000 0.000 0.339 62 F C 0.804 176.552 175.800 -0.086 0.000 1.105 62 F CA -0.237 57.715 58.000 -0.080 0.000 1.087 62 F CB 1.785 40.763 39.000 -0.038 0.000 1.143 62 F HN -0.077 nan 8.300 nan 0.000 0.491 63 T N -0.347 114.236 114.554 0.049 0.000 2.749 63 T HA 0.859 5.209 4.350 0.001 0.000 0.310 63 T C -0.681 173.966 174.700 -0.088 0.000 1.496 63 T CA -0.764 61.327 62.100 -0.016 0.000 1.006 63 T CB 1.560 70.407 68.868 -0.034 0.000 1.457 63 T HN 0.970 nan 8.240 nan 0.000 0.497 64 G N -0.334 108.428 108.800 -0.064 0.000 2.606 64 G HA2 0.847 4.807 3.960 0.001 0.000 0.300 64 G HA3 0.847 4.807 3.960 0.001 0.000 0.300 64 G C -0.966 173.944 174.900 0.016 0.000 1.360 64 G CA -0.141 44.922 45.100 -0.063 0.000 0.783 64 G HN 1.996 nan 8.290 nan 0.000 0.484 65 S N -2.119 113.630 115.700 0.082 0.000 2.627 65 S HA 0.934 5.405 4.470 0.001 0.000 0.268 65 S C -0.206 174.413 174.600 0.032 0.000 1.130 65 S CA 0.539 58.770 58.200 0.053 0.000 0.819 65 S CB 1.304 64.495 63.200 -0.015 0.000 1.100 65 S HN 2.910 nan 8.310 nan 0.000 0.465 66 G N 0.084 108.812 108.800 -0.121 0.000 2.353 66 G HA2 0.562 4.523 3.960 0.001 0.000 0.424 66 G HA3 0.562 4.523 3.960 0.001 0.000 0.424 66 G C -0.551 174.000 174.900 -0.581 0.000 1.320 66 G CA 0.401 45.220 45.100 -0.468 0.000 0.995 66 G HN 2.694 nan 8.290 nan 0.000 0.580 67 S N -2.863 112.258 115.700 -0.965 0.000 2.688 67 S HA 0.803 5.273 4.470 0.001 0.000 0.266 67 S C 0.621 174.914 174.600 -0.512 0.000 1.061 67 S CA 0.652 58.523 58.200 -0.548 0.000 0.844 67 S CB 1.003 64.059 63.200 -0.240 0.000 1.103 67 S HN 2.684 nan 8.310 nan 0.000 0.471 68 T N 0.513 114.943 114.554 -0.208 0.000 13.777 68 T HA -0.290 4.061 4.350 0.001 0.000 0.419 68 T C 1.178 175.843 174.700 -0.059 0.000 1.441 68 T CA 2.918 64.931 62.100 -0.144 0.000 2.345 68 T CB -2.111 66.660 68.868 -0.161 0.000 2.780 68 T HN 1.761 nan 8.240 nan 0.000 0.449 69 T N 0.476 114.964 114.554 -0.110 0.000 3.029 69 T HA 0.263 4.614 4.350 0.001 0.000 0.256 69 T C -1.424 173.346 174.700 0.117 0.000 0.914 69 T CA 0.557 62.696 62.100 0.065 0.000 0.880 69 T CB 0.362 69.235 68.868 0.009 0.000 1.246 69 T HN 0.385 nan 8.240 nan 0.000 0.523 70 D N 0.939 121.230 120.400 -0.181 0.000 2.391 70 D HA 0.580 5.221 4.640 0.001 0.000 0.245 70 D C -0.998 175.112 176.300 -0.316 0.000 1.069 70 D CA -0.121 53.838 54.000 -0.067 0.000 0.831 70 D CB 1.229 41.992 40.800 -0.062 0.000 1.204 70 D HN 0.336 nan 8.370 nan 0.000 0.503 71 F N -0.082 119.905 119.950 0.061 0.000 2.620 71 F HA 0.637 5.164 4.527 0.001 0.000 0.320 71 F C 0.453 176.420 175.800 0.278 0.000 1.069 71 F CA -0.978 57.113 58.000 0.152 0.000 0.953 71 F CB 2.488 41.586 39.000 0.163 0.000 1.322 71 F HN 0.106 nan 8.300 nan 0.000 0.479 72 T N 0.196 115.025 114.554 0.459 0.000 3.041 72 T HA 0.605 4.955 4.350 0.001 0.000 0.321 72 T C -1.906 172.697 174.700 -0.161 0.000 1.184 72 T CA -0.726 61.491 62.100 0.196 0.000 1.050 72 T CB 1.651 70.546 68.868 0.045 0.000 1.159 72 T HN 0.602 nan 8.240 nan 0.000 0.469 73 L N 3.074 123.895 121.223 -0.670 0.000 2.317 73 L HA 0.887 5.228 4.340 0.001 0.000 0.281 73 L C -0.069 176.522 176.870 -0.465 0.000 1.024 73 L CA 0.174 54.482 54.840 -0.887 0.000 0.810 73 L CB 1.696 42.817 42.059 -1.563 0.000 1.240 73 L HN 1.160 nan 8.230 nan 0.000 0.427 74 T N 3.351 117.717 114.554 -0.314 0.000 2.916 74 T HA 0.683 5.033 4.350 0.001 0.000 0.298 74 T C -0.567 173.988 174.700 -0.241 0.000 1.031 74 T CA -0.573 61.383 62.100 -0.241 0.000 0.993 74 T CB 0.826 69.591 68.868 -0.170 0.000 1.045 74 T HN 0.500 nan 8.240 nan 0.000 0.454 75 I N 3.613 124.010 120.570 -0.288 0.000 2.362 75 I HA 0.267 4.437 4.170 0.001 0.000 0.289 75 I C 1.714 177.670 176.117 -0.270 0.000 0.994 75 I CA -1.023 60.045 61.300 -0.387 0.000 1.158 75 I CB 1.997 39.695 38.000 -0.502 0.000 1.315 75 I HN 0.949 nan 8.210 nan 0.000 0.451 76 S N 4.276 119.830 115.700 -0.243 0.000 2.351 76 S HA -0.135 4.335 4.470 0.001 0.000 0.220 76 S C 0.884 175.392 174.600 -0.154 0.000 1.035 76 S CA 1.154 59.254 58.200 -0.167 0.000 1.031 76 S CB -0.326 62.789 63.200 -0.141 0.000 0.928 76 S HN 0.758 nan 8.310 nan 0.000 0.433 77 S N 1.207 116.801 115.700 -0.176 0.000 2.524 77 S HA 0.599 5.070 4.470 0.001 0.000 0.227 77 S C -0.491 174.012 174.600 -0.161 0.000 1.304 77 S CA -0.974 57.142 58.200 -0.140 0.000 1.185 77 S CB 0.870 64.009 63.200 -0.102 0.000 1.104 77 S HN 0.304 nan 8.310 nan 0.000 0.475 78 V N 3.633 123.451 119.914 -0.160 0.000 2.872 78 V HA -0.002 4.118 4.120 0.001 0.000 0.302 78 V C 0.410 176.449 176.094 -0.093 0.000 1.166 78 V CA 0.523 62.737 62.300 -0.143 0.000 1.298 78 V CB -0.149 31.614 31.823 -0.100 0.000 0.894 78 V HN 0.814 nan 8.190 nan 0.000 0.509 79 Q N 2.274 122.034 119.800 -0.066 0.000 2.486 79 Q HA 0.640 4.980 4.340 0.001 0.000 0.274 79 Q C 1.039 177.032 176.000 -0.011 0.000 1.076 79 Q CA -0.144 55.639 55.803 -0.033 0.000 0.872 79 Q CB 1.575 30.303 28.738 -0.016 0.000 1.383 79 Q HN 0.697 nan 8.270 nan 0.000 0.478 80 A N 0.223 123.035 122.820 -0.013 0.000 2.119 80 A HA -0.114 4.206 4.320 0.001 0.000 0.217 80 A C 1.381 178.965 177.584 -0.000 0.000 1.153 80 A CA 1.249 53.275 52.037 -0.019 0.000 0.692 80 A CB -0.043 18.937 19.000 -0.034 0.000 0.799 80 A HN 0.595 nan 8.150 nan 0.000 0.458 81 E N 0.892 121.108 120.200 0.025 0.000 2.051 81 E HA -0.080 4.271 4.350 0.001 0.000 0.189 81 E C 0.906 177.564 176.600 0.097 0.000 0.979 81 E CA 1.063 57.492 56.400 0.049 0.000 0.803 81 E CB -0.419 29.320 29.700 0.065 0.000 0.761 81 E HN 0.466 nan 8.360 nan 0.000 0.451 82 D N 0.690 121.180 120.400 0.150 0.000 2.417 82 D HA -0.106 4.534 4.640 0.001 0.000 0.225 82 D C 0.189 176.657 176.300 0.279 0.000 0.983 82 D CA 0.261 54.431 54.000 0.284 0.000 0.949 82 D CB -0.382 40.555 40.800 0.228 0.000 0.879 82 D HN 0.073 nan 8.370 nan 0.000 0.520 83 L N 0.426 121.733 121.223 0.139 0.000 2.500 83 L HA 0.374 4.714 4.340 0.001 0.000 0.272 83 L C -0.021 176.894 176.870 0.074 0.000 1.149 83 L CA -0.259 54.642 54.840 0.101 0.000 0.897 83 L CB -0.305 41.762 42.059 0.014 0.000 1.178 83 L HN 0.035 nan 8.230 nan 0.000 0.473 84 A N 3.994 126.870 122.820 0.093 0.000 2.438 84 A HA 0.502 4.823 4.320 0.001 0.000 0.301 84 A C -1.727 175.772 177.584 -0.141 0.000 1.101 84 A CA -0.614 51.349 52.037 -0.124 0.000 0.621 84 A CB 0.381 19.143 19.000 -0.397 0.000 1.350 84 A HN 0.544 nan 8.150 nan 0.000 0.496 85 D N -0.051 120.182 120.400 -0.278 0.000 2.349 85 D HA 0.590 5.230 4.640 0.001 0.000 0.232 85 D C -1.594 174.425 176.300 -0.468 0.000 1.071 85 D CA 0.214 54.072 54.000 -0.236 0.000 0.832 85 D CB 0.399 41.088 40.800 -0.184 0.000 1.086 85 D HN 0.291 nan 8.370 nan 0.000 0.504 86 Y N 2.982 123.189 120.300 -0.157 0.000 2.320 86 Y HA 0.331 4.881 4.550 0.000 0.000 0.334 86 Y C 0.741 176.608 175.900 -0.056 0.000 1.055 86 Y CA -0.413 57.679 58.100 -0.014 0.000 1.143 86 Y CB 1.098 39.629 38.460 0.119 0.000 1.193 86 Y HN 0.353 nan 8.280 nan 0.000 0.477 87 H N 1.168 120.519 119.070 0.467 0.000 2.670 87 H HA 0.514 5.070 4.556 0.001 0.000 0.361 87 H C -0.991 174.459 175.328 0.202 0.000 1.169 87 H CA -0.884 55.383 56.048 0.365 0.000 1.198 87 H CB 2.103 32.087 29.762 0.369 0.000 1.700 87 H HN 0.598 nan 8.280 nan 0.000 0.542 88 C N 0.976 120.354 119.300 0.130 0.000 2.455 88 C HA 0.752 5.212 4.460 0.001 0.000 0.320 88 C C 0.390 175.203 174.990 -0.295 0.000 1.226 88 C CA -0.242 58.516 59.018 -0.434 0.000 1.569 88 C CB 0.938 28.286 27.740 -0.654 0.000 2.200 88 C HN 0.931 nan 8.230 nan 0.000 0.491 89 G N 2.887 111.142 108.800 -0.908 0.000 2.706 89 G HA2 0.656 4.616 3.960 0.001 0.000 0.297 89 G HA3 0.656 4.616 3.960 0.001 0.000 0.297 89 G C -1.694 172.208 174.900 -1.664 0.000 1.403 89 G CA -0.361 44.059 45.100 -1.133 0.000 0.954 89 G HN 0.736 nan 8.290 nan 0.000 0.500 90 Q N -1.030 118.266 119.800 -0.840 0.000 2.394 90 Q HA 0.720 5.060 4.340 0.001 0.000 0.273 90 Q C -0.344 175.594 176.000 -0.104 0.000 1.089 90 Q CA -0.872 54.677 55.803 -0.423 0.000 0.812 90 Q CB 2.145 30.719 28.738 -0.273 0.000 1.353 90 Q HN 0.646 nan 8.270 nan 0.000 0.438 91 S N 0.224 115.950 115.700 0.043 0.000 2.901 91 S HA 0.155 4.625 4.470 0.001 0.000 0.248 91 S C -0.244 174.344 174.600 -0.020 0.000 1.021 91 S CA -0.480 57.643 58.200 -0.128 0.000 1.090 91 S CB -0.410 62.463 63.200 -0.544 0.000 1.039 91 S HN 0.652 nan 8.310 nan 0.000 0.514 92 Y N 3.307 123.599 120.300 -0.012 0.000 2.138 92 Y HA 0.259 4.809 4.550 0.001 0.000 0.286 92 Y C 0.902 176.755 175.900 -0.078 0.000 1.115 92 Y CA 1.327 59.424 58.100 -0.006 0.000 1.105 92 Y CB -0.529 38.025 38.460 0.157 0.000 1.004 92 Y HN 0.519 nan 8.280 nan 0.000 0.494 93 S N -0.971 114.683 115.700 -0.077 0.000 2.681 93 S HA 0.424 4.895 4.470 0.001 0.000 0.299 93 S C -1.398 173.183 174.600 -0.031 0.000 1.113 93 S CA -0.686 57.404 58.200 -0.183 0.000 1.013 93 S CB 1.232 64.399 63.200 -0.056 0.000 1.076 93 S HN 0.176 nan 8.310 nan 0.000 0.534 94 Y N 1.586 121.825 120.300 -0.101 0.000 2.334 94 Y HA 0.541 5.092 4.550 0.001 0.000 0.328 94 Y C -2.039 173.796 175.900 -0.109 0.000 1.130 94 Y CA -1.926 56.060 58.100 -0.190 0.000 1.163 94 Y CB 0.818 39.123 38.460 -0.257 0.000 1.207 94 Y HN 0.572 nan 8.280 nan 0.000 0.471 95 P HA 0.157 nan 4.420 nan 0.000 0.282 95 P C -1.410 175.959 177.300 0.116 0.000 1.249 95 P CA -0.524 62.600 63.100 0.041 0.000 0.806 95 P CB 0.511 32.218 31.700 0.010 0.000 0.984 96 Y N 0.635 120.976 120.300 0.069 0.000 2.511 96 Y HA 0.340 4.890 4.550 0.001 0.000 0.332 96 Y C 1.632 177.412 175.900 -0.201 0.000 1.177 96 Y CA -0.088 57.967 58.100 -0.075 0.000 1.422 96 Y CB -0.343 38.077 38.460 -0.066 0.000 1.271 96 Y HN 0.389 nan 8.280 nan 0.000 0.550 97 T N -0.159 114.293 114.554 -0.170 0.000 2.887 97 T HA 0.850 5.200 4.350 0.001 0.000 0.292 97 T C -1.039 173.353 174.700 -0.513 0.000 1.087 97 T CA -0.906 61.062 62.100 -0.220 0.000 1.009 97 T CB 1.557 70.398 68.868 -0.045 0.000 1.203 97 T HN 0.215 nan 8.240 nan 0.000 0.518 98 F N -0.612 119.341 119.950 0.004 0.000 2.611 98 F HA 0.719 5.247 4.527 0.001 0.000 0.324 98 F C 1.057 176.834 175.800 -0.038 0.000 1.061 98 F CA -0.936 57.044 58.000 -0.034 0.000 0.954 98 F CB 1.687 40.688 39.000 0.001 0.000 1.301 98 F HN 1.009 nan 8.300 nan 0.000 0.482 99 G N -0.208 108.691 108.800 0.165 0.000 2.539 99 G HA2 0.389 4.350 3.960 0.001 0.000 0.258 99 G HA3 0.389 4.350 3.960 0.001 0.000 0.258 99 G C 0.915 175.933 174.900 0.196 0.000 1.202 99 G CA -0.214 44.949 45.100 0.105 0.000 0.851 99 G HN 0.971 nan 8.290 nan 0.000 0.556 100 G N -0.771 108.119 108.800 0.151 0.000 2.559 100 G HA2 0.438 4.399 3.960 0.001 0.000 0.216 100 G HA3 0.438 4.399 3.960 0.001 0.000 0.216 100 G C 1.037 176.066 174.900 0.216 0.000 1.126 100 G CA 0.973 46.167 45.100 0.157 0.000 0.778 100 G HN 2.002 nan 8.290 nan 0.000 0.543 101 G N -2.241 106.703 108.800 0.240 0.000 2.675 101 G HA2 0.276 4.236 3.960 0.001 0.000 0.686 101 G HA3 0.276 4.236 3.960 0.001 0.000 0.686 101 G C -0.448 174.506 174.900 0.090 0.000 1.215 101 G CA -0.055 45.127 45.100 0.136 0.000 0.777 101 G HN 0.951 nan 8.290 nan 0.000 0.638 102 T N 1.139 115.737 114.554 0.073 0.000 3.050 102 T HA 0.508 4.859 4.350 0.001 0.000 0.310 102 T C -0.064 174.707 174.700 0.118 0.000 0.978 102 T CA -0.450 61.714 62.100 0.107 0.000 1.013 102 T CB 0.681 69.635 68.868 0.144 0.000 1.000 102 T HN 0.721 nan 8.240 nan 0.000 0.447 103 K N 4.553 125.004 120.400 0.085 0.000 2.383 103 K HA 0.260 4.580 4.320 0.001 0.000 0.286 103 K C -0.478 176.196 176.600 0.124 0.000 1.051 103 K CA -0.575 55.768 56.287 0.093 0.000 0.974 103 K CB 0.430 32.965 32.500 0.059 0.000 0.968 103 K HN 0.501 nan 8.250 nan 0.000 0.475 104 L N 5.169 126.505 121.223 0.187 0.000 2.265 104 L HA 0.212 4.553 4.340 0.001 0.000 0.288 104 L C -0.820 176.118 176.870 0.114 0.000 1.058 104 L CA 0.368 55.304 54.840 0.160 0.000 0.809 104 L CB 0.882 43.093 42.059 0.253 0.000 1.179 104 L HN 0.578 nan 8.230 nan 0.000 0.429 105 E N 6.053 126.303 120.200 0.083 0.000 2.199 105 E HA 0.403 4.753 4.350 0.001 0.000 0.265 105 E C -0.889 175.750 176.600 0.067 0.000 0.882 105 E CA -0.612 55.836 56.400 0.079 0.000 0.759 105 E CB 2.102 31.867 29.700 0.108 0.000 1.148 105 E HN 0.523 nan 8.360 nan 0.000 0.412 106 I N 2.669 123.261 120.570 0.037 0.000 2.474 106 I HA 0.145 4.315 4.170 0.001 0.000 0.287 106 I C 0.422 176.546 176.117 0.012 0.000 1.048 106 I CA -0.207 61.097 61.300 0.007 0.000 1.383 106 I CB 0.603 38.578 38.000 -0.041 0.000 1.412 106 I HN 0.278 nan 8.210 nan 0.000 0.531 107 K N 6.728 127.152 120.400 0.041 0.000 2.182 107 K HA 0.638 4.958 4.320 0.001 0.000 0.262 107 K C -0.726 175.896 176.600 0.036 0.000 0.957 107 K CA -0.607 55.760 56.287 0.133 0.000 0.842 107 K CB 1.449 34.053 32.500 0.173 0.000 1.099 107 K HN 0.755 nan 8.250 nan 0.000 0.438 108 R N 1.285 121.815 120.500 0.050 0.000 2.870 108 R HA 0.599 4.939 4.340 0.001 0.000 0.262 108 R C -1.389 175.099 176.300 0.314 0.000 1.112 108 R CA -0.907 55.214 56.100 0.036 0.000 0.976 108 R CB 0.293 30.468 30.300 -0.209 0.000 1.261 108 R HN 0.449 nan 8.270 nan 0.000 0.453 109 A N 0.977 123.915 122.820 0.197 0.000 2.440 109 A HA 0.277 4.597 4.320 0.001 0.000 0.251 109 A C -0.666 177.124 177.584 0.343 0.000 1.089 109 A CA -0.235 51.933 52.037 0.218 0.000 0.779 109 A CB -0.287 18.789 19.000 0.127 0.000 1.022 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 D N 0.322 120.887 120.400 0.276 0.000 2.390 110 D HA 0.463 5.104 4.640 0.001 0.000 0.236 110 D C 0.253 176.714 176.300 0.268 0.000 1.189 110 D CA 1.593 55.758 54.000 0.274 0.000 0.887 110 D CB 0.796 41.666 40.800 0.116 0.000 1.198 110 D HN 0.838 nan 8.370 nan 0.000 0.444 111 A N 0.094 123.107 122.820 0.322 0.000 2.574 111 A HA 0.710 5.030 4.320 0.001 0.000 0.297 111 A C -1.110 176.640 177.584 0.278 0.000 1.062 111 A CA -0.551 51.640 52.037 0.257 0.000 0.686 111 A CB 1.486 20.625 19.000 0.232 0.000 1.285 111 A HN 0.540 nan 8.150 nan 0.000 0.403 112 A N 2.782 125.715 122.820 0.188 0.000 2.303 112 A HA 0.861 5.181 4.320 0.001 0.000 0.317 112 A C -2.144 175.472 177.584 0.053 0.000 1.149 112 A CA -1.688 50.419 52.037 0.117 0.000 0.822 112 A CB -0.076 18.987 19.000 0.104 0.000 1.131 112 A HN 0.653 nan 8.150 nan 0.000 0.493 113 P HA 0.110 nan 4.420 nan 0.000 0.272 113 P C -0.399 176.916 177.300 0.026 0.000 1.243 113 P CA 0.270 63.350 63.100 -0.033 0.000 0.803 113 P CB 0.315 31.826 31.700 -0.315 0.000 0.974 114 T N 0.101 114.697 114.554 0.069 0.000 3.068 114 T HA 0.304 4.654 4.350 0.001 0.000 0.364 114 T C -0.067 174.684 174.700 0.084 0.000 1.161 114 T CA -0.456 61.687 62.100 0.072 0.000 1.155 114 T CB 0.174 69.099 68.868 0.094 0.000 1.060 114 T HN 0.075 nan 8.240 nan 0.000 0.513 115 V N 2.536 122.472 119.914 0.036 0.000 2.775 115 V HA 0.645 4.765 4.120 0.001 0.000 0.299 115 V C 0.387 176.514 176.094 0.056 0.000 1.062 115 V CA -0.415 61.903 62.300 0.030 0.000 1.063 115 V CB 1.361 33.155 31.823 -0.048 0.000 0.994 115 V HN 0.894 nan 8.190 nan 0.000 0.483 116 S N 3.662 119.410 115.700 0.081 0.000 2.626 116 S HA 0.532 5.003 4.470 0.001 0.000 0.275 116 S C -0.762 173.831 174.600 -0.012 0.000 1.175 116 S CA -0.388 57.840 58.200 0.047 0.000 0.982 116 S CB 1.524 64.901 63.200 0.294 0.000 1.093 116 S HN 0.715 nan 8.310 nan 0.000 0.472 117 I N 2.815 123.276 120.570 -0.182 0.000 2.525 117 I HA 0.739 4.909 4.170 0.001 0.000 0.301 117 I C -1.815 174.084 176.117 -0.364 0.000 0.992 117 I CA -0.955 60.302 61.300 -0.072 0.000 1.162 117 I CB 0.846 38.891 38.000 0.075 0.000 1.332 117 I HN 0.560 nan 8.210 nan 0.000 0.458 118 F N 7.225 127.105 119.950 -0.118 0.000 2.539 118 F HA 0.516 5.044 4.527 0.001 0.000 0.318 118 F C -2.303 173.309 175.800 -0.315 0.000 1.135 118 F CA -2.137 55.721 58.000 -0.236 0.000 0.915 118 F CB 1.738 40.601 39.000 -0.228 0.000 1.176 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.253 nan 4.420 nan 0.000 0.284 119 P C -2.715 174.417 177.300 -0.280 0.000 1.253 119 P CA -1.740 61.003 63.100 -0.595 0.000 0.800 119 P CB 0.703 31.751 31.700 -1.086 0.000 0.961 120 P HA -0.090 nan 4.420 nan 0.000 0.263 120 P C 0.465 177.668 177.300 -0.162 0.000 1.162 120 P CA 0.815 63.739 63.100 -0.295 0.000 0.758 120 P CB 0.012 31.402 31.700 -0.515 0.000 0.773 121 S N 1.457 117.090 115.700 -0.110 0.000 2.580 121 S HA 0.132 4.602 4.470 0.001 0.000 0.274 121 S C 1.466 176.039 174.600 -0.044 0.000 1.329 121 S CA 0.089 58.254 58.200 -0.059 0.000 1.036 121 S CB 0.598 63.772 63.200 -0.043 0.000 0.919 121 S HN 0.462 nan 8.310 nan 0.000 0.515 122 S N 2.532 118.222 115.700 -0.017 0.000 2.378 122 S HA -0.298 4.172 4.470 0.001 0.000 0.229 122 S C 1.461 176.056 174.600 -0.007 0.000 1.052 122 S CA 1.787 59.987 58.200 0.001 0.000 1.084 122 S CB -1.125 62.080 63.200 0.009 0.000 0.950 122 S HN 0.851 nan 8.310 nan 0.000 0.440 123 E N 1.464 121.656 120.200 -0.013 0.000 2.035 123 E HA -0.252 4.098 4.350 0.001 0.000 0.204 123 E C 2.307 178.894 176.600 -0.023 0.000 1.025 123 E CA 1.709 58.100 56.400 -0.015 0.000 0.835 123 E CB -0.499 29.191 29.700 -0.017 0.000 0.764 123 E HN 0.734 nan 8.360 nan 0.000 0.457 124 Q N 0.230 120.006 119.800 -0.039 0.000 2.173 124 Q HA -0.241 4.100 4.340 0.001 0.000 0.208 124 Q C 2.097 178.071 176.000 -0.044 0.000 0.989 124 Q CA 1.478 57.250 55.803 -0.052 0.000 0.872 124 Q CB -0.180 28.508 28.738 -0.083 0.000 0.909 124 Q HN 0.329 nan 8.270 nan 0.000 0.420 125 L N 0.148 121.351 121.223 -0.033 0.000 2.093 125 L HA -0.130 4.211 4.340 0.001 0.000 0.208 125 L C 2.653 179.528 176.870 0.008 0.000 1.085 125 L CA 1.544 56.381 54.840 -0.006 0.000 0.755 125 L CB -0.817 41.256 42.059 0.024 0.000 0.904 125 L HN 0.369 nan 8.230 nan 0.000 0.435 126 T N -3.415 111.142 114.554 0.005 0.000 3.139 126 T HA -0.092 4.258 4.350 0.001 0.000 0.267 126 T C 1.381 176.082 174.700 0.003 0.000 1.164 126 T CA 1.098 63.202 62.100 0.007 0.000 1.075 126 T CB -0.345 68.525 68.868 0.004 0.000 0.904 126 T HN 0.431 nan 8.240 nan 0.000 0.540 127 S N -1.149 114.550 115.700 -0.003 0.000 2.701 127 S HA 0.559 5.029 4.470 0.001 0.000 0.242 127 S C 1.611 176.209 174.600 -0.004 0.000 1.025 127 S CA 0.044 58.241 58.200 -0.005 0.000 1.016 127 S CB 0.055 63.248 63.200 -0.013 0.000 0.977 127 S HN 1.117 nan 8.310 nan 0.000 0.546 128 G N 0.452 109.254 108.800 0.003 0.000 2.159 128 G HA2 -0.101 3.860 3.960 0.001 0.000 0.256 128 G HA3 -0.101 3.860 3.960 0.001 0.000 0.256 128 G C 0.381 175.280 174.900 -0.003 0.000 0.977 128 G CA -0.208 44.897 45.100 0.009 0.000 0.652 128 G HN 1.123 nan 8.290 nan 0.000 0.531 129 G N -0.841 107.945 108.800 -0.023 0.000 2.437 129 G HA2 0.827 4.787 3.960 0.001 0.000 0.319 129 G HA3 0.827 4.787 3.960 0.001 0.000 0.319 129 G C -0.194 174.653 174.900 -0.089 0.000 1.158 129 G CA -0.010 45.059 45.100 -0.050 0.000 0.899 129 G HN 1.679 nan 8.290 nan 0.000 0.502 130 A N 0.758 123.495 122.820 -0.138 0.000 2.599 130 A HA 0.671 4.991 4.320 0.001 0.000 0.281 130 A C -0.386 177.006 177.584 -0.319 0.000 1.137 130 A CA -0.432 51.441 52.037 -0.274 0.000 0.767 130 A CB 1.039 19.878 19.000 -0.267 0.000 1.266 130 A HN 0.684 nan 8.150 nan 0.000 0.420 131 S N 0.897 116.406 115.700 -0.317 0.000 2.519 131 S HA 0.611 5.082 4.470 0.001 0.000 0.309 131 S C -0.369 174.051 174.600 -0.299 0.000 1.100 131 S CA -0.478 57.549 58.200 -0.287 0.000 1.059 131 S CB 1.584 64.667 63.200 -0.196 0.000 1.008 131 S HN 0.661 nan 8.310 nan 0.000 0.478 132 V N 4.369 124.090 119.914 -0.322 0.000 2.384 132 V HA 0.576 4.696 4.120 0.001 0.000 0.287 132 V C 0.230 176.274 176.094 -0.083 0.000 1.020 132 V CA -0.705 61.487 62.300 -0.181 0.000 0.850 132 V CB 1.176 32.903 31.823 -0.160 0.000 0.987 132 V HN 0.728 nan 8.190 nan 0.000 0.436 133 V N 2.144 122.087 119.914 0.047 0.000 3.096 133 V HA 0.884 5.004 4.120 0.001 0.000 0.319 133 V C -0.421 175.758 176.094 0.141 0.000 1.103 133 V CA -0.733 61.587 62.300 0.032 0.000 1.016 133 V CB 1.836 33.513 31.823 -0.243 0.000 1.090 133 V HN 1.007 nan 8.190 nan 0.000 0.449 134 C N 3.177 122.472 119.300 -0.008 0.000 2.871 134 C HA 0.750 5.210 4.460 0.001 0.000 0.378 134 C C -1.452 173.475 174.990 -0.104 0.000 1.052 134 C CA -0.501 58.473 59.018 -0.074 0.000 1.250 134 C CB 0.433 28.130 27.740 -0.073 0.000 1.689 134 C HN 0.789 nan 8.230 nan 0.000 0.506 135 F N 5.949 125.989 119.950 0.151 0.000 2.427 135 F HA 0.705 5.232 4.527 0.000 0.000 0.346 135 F C -0.124 175.707 175.800 0.052 0.000 1.120 135 F CA -1.160 56.895 58.000 0.090 0.000 1.033 135 F CB 1.250 40.316 39.000 0.110 0.000 1.126 135 F HN 0.251 nan 8.300 nan 0.000 0.462 136 L N 4.766 126.122 121.223 0.220 0.000 2.337 136 L HA 0.436 4.777 4.340 0.001 0.000 0.269 136 L C -0.626 176.413 176.870 0.282 0.000 1.018 136 L CA -0.449 54.442 54.840 0.086 0.000 0.876 136 L CB 0.261 42.222 42.059 -0.163 0.000 1.236 136 L HN 0.401 nan 8.230 nan 0.000 0.436 137 N N 3.133 121.992 118.700 0.266 0.000 2.405 137 N HA 0.418 5.158 4.740 0.001 0.000 0.299 137 N C -0.302 175.384 175.510 0.293 0.000 1.075 137 N CA -0.637 52.580 53.050 0.278 0.000 0.884 137 N CB 1.389 39.963 38.487 0.145 0.000 1.194 137 N HN 0.410 nan 8.380 nan 0.000 0.491 138 N N 0.622 119.461 118.700 0.231 0.000 2.726 138 N HA -0.174 4.567 4.740 0.001 0.000 0.253 138 N C -0.765 174.903 175.510 0.262 0.000 1.059 138 N CA 0.575 53.718 53.050 0.155 0.000 0.701 138 N CB -1.387 37.165 38.487 0.108 0.000 0.899 138 N HN 0.428 nan 8.380 nan 0.000 0.548 139 F N -0.904 119.116 119.950 0.116 0.000 2.635 139 F HA 0.856 5.383 4.527 0.000 0.000 0.362 139 F C -0.006 175.975 175.800 0.301 0.000 1.182 139 F CA -1.284 56.761 58.000 0.076 0.000 1.119 139 F CB 0.473 39.334 39.000 -0.232 0.000 1.713 139 F HN 0.064 nan 8.300 nan 0.000 0.512 140 Y N -0.406 120.138 120.300 0.406 0.000 2.258 140 Y HA 0.276 4.827 4.550 0.000 0.000 0.325 140 Y C -3.222 172.919 175.900 0.402 0.000 1.416 140 Y CA -2.491 55.775 58.100 0.276 0.000 1.474 140 Y CB 0.142 38.714 38.460 0.186 0.000 1.265 140 Y HN 0.337 nan 8.280 nan 0.000 0.441 141 P HA 0.053 nan 4.420 nan 0.000 0.272 141 P C 0.576 177.905 177.300 0.050 0.000 1.248 141 P CA -0.062 62.833 63.100 -0.342 0.000 0.799 141 P CB 0.763 32.264 31.700 -0.332 0.000 0.997 142 K N 0.625 120.841 120.400 -0.306 0.000 2.211 142 K HA -0.099 4.221 4.320 0.001 0.000 0.203 142 K C -0.383 176.341 176.600 0.207 0.000 1.050 142 K CA 1.255 57.283 56.287 -0.431 0.000 0.945 142 K CB -0.753 31.303 32.500 -0.740 0.000 0.732 142 K HN 0.410 nan 8.250 nan 0.000 0.451 143 D N 0.822 121.308 120.400 0.143 0.000 2.401 143 D HA 0.190 4.830 4.640 0.001 0.000 0.254 143 D C -0.470 176.042 176.300 0.354 0.000 1.192 143 D CA 0.448 54.570 54.000 0.205 0.000 0.885 143 D CB 0.575 41.404 40.800 0.048 0.000 1.147 143 D HN 0.183 nan 8.370 nan 0.000 0.478 144 I N 2.145 122.940 120.570 0.376 0.000 2.908 144 I HA 0.303 4.474 4.170 0.001 0.000 0.300 144 I C -1.678 174.545 176.117 0.177 0.000 1.385 144 I CA -0.776 60.667 61.300 0.239 0.000 1.004 144 I CB 1.756 39.701 38.000 -0.092 0.000 1.309 144 I HN 0.189 nan 8.210 nan 0.000 0.449 145 N N 4.354 123.094 118.700 0.068 0.000 2.272 145 N HA 0.621 5.361 4.740 0.001 0.000 0.305 145 N C -1.545 173.947 175.510 -0.030 0.000 1.103 145 N CA -0.393 52.688 53.050 0.051 0.000 0.791 145 N CB 2.883 41.402 38.487 0.053 0.000 1.356 145 N HN 0.210 nan 8.380 nan 0.000 0.486 146 V N 1.258 121.157 119.914 -0.024 0.000 2.588 146 V HA 0.435 4.556 4.120 0.001 0.000 0.304 146 V C -0.189 175.881 176.094 -0.040 0.000 1.042 146 V CA -0.698 61.548 62.300 -0.090 0.000 0.877 146 V CB 2.226 33.989 31.823 -0.101 0.000 0.996 146 V HN 0.574 nan 8.190 nan 0.000 0.425 147 K N 3.393 123.721 120.400 -0.120 0.000 2.371 147 K HA 0.555 4.875 4.320 0.001 0.000 0.251 147 K C -2.032 174.501 176.600 -0.111 0.000 0.934 147 K CA -0.596 55.674 56.287 -0.028 0.000 0.798 147 K CB 1.910 34.399 32.500 -0.018 0.000 1.204 147 K HN 0.574 nan 8.250 nan 0.000 0.427 148 W N 2.507 123.809 121.300 0.004 0.000 2.666 148 W HA 0.452 5.113 4.660 0.000 0.000 0.334 148 W C -0.702 175.821 176.519 0.006 0.000 1.051 148 W CA -0.553 56.801 57.345 0.014 0.000 1.224 148 W CB 1.908 31.384 29.460 0.027 0.000 1.405 148 W HN 0.368 nan 8.180 nan 0.000 0.513 149 K N 3.909 124.452 120.400 0.238 0.000 2.579 149 K HA 0.373 4.694 4.320 0.001 0.000 0.250 149 K C -0.695 175.950 176.600 0.074 0.000 0.952 149 K CA -0.591 55.763 56.287 0.112 0.000 0.857 149 K CB 1.227 33.746 32.500 0.031 0.000 1.123 149 K HN 0.436 nan 8.250 nan 0.000 0.433 150 I N 0.127 120.711 120.570 0.022 0.000 2.269 150 I HA 0.310 4.480 4.170 0.001 0.000 0.293 150 I C -0.796 175.243 176.117 -0.129 0.000 1.106 150 I CA -0.372 60.843 61.300 -0.141 0.000 1.248 150 I CB 0.244 38.129 38.000 -0.192 0.000 1.444 150 I HN 0.584 nan 8.210 nan 0.000 0.497 151 D N 5.237 125.535 120.400 -0.169 0.000 2.778 151 D HA -0.151 4.490 4.640 0.001 0.000 0.246 151 D C 1.252 177.521 176.300 -0.052 0.000 1.107 151 D CA 1.368 55.306 54.000 -0.104 0.000 0.732 151 D CB -1.034 39.742 40.800 -0.041 0.000 1.055 151 D HN 1.195 nan 8.370 nan 0.000 0.429 152 G N -0.316 108.453 108.800 -0.051 0.000 2.238 152 G HA2 -0.354 3.607 3.960 0.001 0.000 0.270 152 G HA3 -0.354 3.607 3.960 0.001 0.000 0.270 152 G C 0.428 175.322 174.900 -0.010 0.000 0.977 152 G CA 1.368 46.451 45.100 -0.029 0.000 0.639 152 G HN 1.364 nan 8.290 nan 0.000 0.544 153 S N -0.317 115.381 115.700 -0.002 0.000 2.565 153 S HA 0.712 5.182 4.470 0.001 0.000 0.290 153 S C -0.097 174.517 174.600 0.024 0.000 1.150 153 S CA -0.476 57.731 58.200 0.010 0.000 1.058 153 S CB 2.637 65.845 63.200 0.014 0.000 1.032 153 S HN 0.269 nan 8.310 nan 0.000 0.510 154 E N 0.605 120.824 120.200 0.031 0.000 2.442 154 E HA 0.427 4.777 4.350 0.001 0.000 0.260 154 E C -0.138 176.496 176.600 0.057 0.000 1.148 154 E CA 0.371 56.802 56.400 0.052 0.000 0.976 154 E CB 0.355 30.082 29.700 0.046 0.000 0.967 154 E HN 0.581 nan 8.360 nan 0.000 0.454 155 R N 1.005 121.559 120.500 0.090 0.000 2.518 155 R HA 0.211 4.552 4.340 0.001 0.000 0.287 155 R C -0.801 175.548 176.300 0.081 0.000 1.135 155 R CA -0.102 56.040 56.100 0.069 0.000 0.967 155 R CB 0.620 30.964 30.300 0.074 0.000 1.212 155 R HN 0.374 nan 8.270 nan 0.000 0.422 156 Q N 1.007 120.834 119.800 0.044 0.000 2.353 156 Q HA 0.380 4.720 4.340 0.001 0.000 0.240 156 Q C -0.351 175.656 176.000 0.011 0.000 0.868 156 Q CA 0.298 56.128 55.803 0.045 0.000 0.944 156 Q CB 0.635 29.399 28.738 0.043 0.000 1.104 156 Q HN 0.567 nan 8.270 nan 0.000 0.531 157 N N -0.039 118.654 118.700 -0.012 0.000 2.530 157 N HA 0.261 5.001 4.740 0.001 0.000 0.277 157 N C 0.697 176.162 175.510 -0.074 0.000 1.168 157 N CA 0.890 53.922 53.050 -0.031 0.000 0.979 157 N CB 0.953 39.426 38.487 -0.025 0.000 1.141 157 N HN 0.301 nan 8.380 nan 0.000 0.459 158 G N -0.446 108.311 108.800 -0.071 0.000 2.180 158 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 158 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 158 G C 0.002 174.804 174.900 -0.163 0.000 0.989 158 G CA 0.692 45.728 45.100 -0.107 0.000 0.692 158 G HN 0.576 nan 8.290 nan 0.000 0.526 159 V N 0.680 120.506 119.914 -0.146 0.000 2.472 159 V HA 0.814 4.934 4.120 0.001 0.000 0.290 159 V C 0.089 176.151 176.094 -0.054 0.000 1.037 159 V CA -0.848 61.348 62.300 -0.174 0.000 0.908 159 V CB 1.412 33.145 31.823 -0.149 0.000 0.985 159 V HN 0.316 nan 8.190 nan 0.000 0.454 160 L N 5.976 127.176 121.223 -0.038 0.000 2.431 160 L HA 0.650 4.990 4.340 0.001 0.000 0.266 160 L C -0.847 176.040 176.870 0.027 0.000 0.978 160 L CA -0.669 54.178 54.840 0.011 0.000 0.822 160 L CB 2.433 44.493 42.059 0.001 0.000 1.310 160 L HN 0.624 nan 8.230 nan 0.000 0.409 161 N N 0.696 119.414 118.700 0.031 0.000 2.545 161 N HA 0.815 5.555 4.740 0.001 0.000 0.289 161 N C -1.213 174.293 175.510 -0.007 0.000 1.279 161 N CA -0.742 52.272 53.050 -0.060 0.000 0.824 161 N CB 2.168 40.529 38.487 -0.210 0.000 1.395 161 N HN 0.599 nan 8.380 nan 0.000 0.526 162 S N -1.075 114.540 115.700 -0.141 0.000 2.669 162 S HA 0.341 4.811 4.470 0.001 0.000 0.304 162 S C -2.051 172.631 174.600 0.137 0.000 1.021 162 S CA -1.057 57.248 58.200 0.175 0.000 0.854 162 S CB 0.028 63.331 63.200 0.172 0.000 1.048 162 S HN 0.505 nan 8.310 nan 0.000 0.452 163 W N 2.097 123.487 121.300 0.150 0.000 2.576 163 W HA 0.543 5.204 4.660 0.001 0.000 0.360 163 W C 1.131 177.710 176.519 0.100 0.000 1.109 163 W CA -0.467 56.980 57.345 0.169 0.000 1.237 163 W CB 2.033 31.627 29.460 0.222 0.000 1.369 163 W HN 0.962 nan 8.180 nan 0.000 0.609 164 T N -1.224 113.518 114.554 0.313 0.000 2.973 164 T HA 0.350 4.700 4.350 0.001 0.000 0.308 164 T C -0.732 174.004 174.700 0.060 0.000 1.177 164 T CA -0.336 61.837 62.100 0.121 0.000 0.938 164 T CB 0.633 69.512 68.868 0.018 0.000 1.791 164 T HN 0.246 nan 8.240 nan 0.000 0.581 165 D N -0.110 120.235 120.400 -0.091 0.000 2.481 165 D HA 0.351 4.992 4.640 0.001 0.000 0.244 165 D C -0.829 175.205 176.300 -0.443 0.000 1.057 165 D CA -0.667 53.204 54.000 -0.215 0.000 0.848 165 D CB 1.114 41.840 40.800 -0.123 0.000 1.388 165 D HN 0.692 nan 8.370 nan 0.000 0.475 166 Q N 2.071 121.362 119.800 -0.849 0.000 2.955 166 Q HA -0.096 4.244 4.340 0.001 0.000 0.361 166 Q C -0.129 175.627 176.000 -0.406 0.000 1.060 166 Q CA 0.253 55.517 55.803 -0.898 0.000 1.177 166 Q CB 0.350 28.693 28.738 -0.658 0.000 0.991 166 Q HN 0.536 nan 8.270 nan 0.000 0.414 167 D N 1.460 121.675 120.400 -0.308 0.000 2.398 167 D HA -0.014 4.626 4.640 0.001 0.000 0.247 167 D C 0.524 176.743 176.300 -0.135 0.000 1.227 167 D CA 0.242 54.135 54.000 -0.179 0.000 0.980 167 D CB 0.815 41.535 40.800 -0.134 0.000 1.106 167 D HN 0.476 nan 8.370 nan 0.000 0.493 168 S N -0.727 114.920 115.700 -0.089 0.000 2.558 168 S HA 0.016 4.486 4.470 0.001 0.000 0.217 168 S C 1.225 175.796 174.600 -0.049 0.000 0.975 168 S CA 0.001 58.166 58.200 -0.060 0.000 0.912 168 S CB -0.044 63.134 63.200 -0.036 0.000 0.776 168 S HN 0.369 nan 8.310 nan 0.000 0.526 169 K N 1.519 121.887 120.400 -0.054 0.000 2.276 169 K HA 0.107 4.427 4.320 0.001 0.000 0.198 169 K C 0.529 177.102 176.600 -0.045 0.000 1.052 169 K CA 1.356 57.618 56.287 -0.041 0.000 0.984 169 K CB 0.102 32.582 32.500 -0.033 0.000 0.836 169 K HN 0.705 nan 8.250 nan 0.000 0.490 170 D N -2.215 118.147 120.400 -0.063 0.000 2.530 170 D HA 0.058 4.698 4.640 0.001 0.000 0.253 170 D C -0.247 175.987 176.300 -0.109 0.000 1.338 170 D CA -0.025 53.936 54.000 -0.065 0.000 0.806 170 D CB 0.251 41.028 40.800 -0.039 0.000 1.160 170 D HN -0.161 nan 8.370 nan 0.000 0.514 171 S N -0.517 115.101 115.700 -0.137 0.000 3.445 171 S HA -0.207 4.264 4.470 0.001 0.000 0.319 171 S C 0.742 175.206 174.600 -0.227 0.000 1.209 171 S CA 1.274 59.353 58.200 -0.201 0.000 0.934 171 S CB -2.637 60.434 63.200 -0.215 0.000 0.999 171 S HN 0.885 nan 8.310 nan 0.000 0.582 172 T N -1.520 112.946 114.554 -0.147 0.000 2.849 172 T HA 0.724 5.075 4.350 0.001 0.000 0.276 172 T C 0.074 174.723 174.700 -0.084 0.000 0.971 172 T CA -0.574 61.513 62.100 -0.022 0.000 0.949 172 T CB 0.909 69.781 68.868 0.006 0.000 1.093 172 T HN 0.268 nan 8.240 nan 0.000 0.545 173 Y N -1.185 118.898 120.300 -0.362 0.000 2.753 173 Y HA 0.665 5.215 4.550 0.000 0.000 0.324 173 Y C 0.374 175.945 175.900 -0.549 0.000 1.147 173 Y CA -1.152 56.668 58.100 -0.467 0.000 1.173 173 Y CB 2.454 40.547 38.460 -0.610 0.000 1.361 173 Y HN 0.764 nan 8.280 nan 0.000 0.545 174 S N 1.347 116.986 115.700 -0.102 0.000 2.543 174 S HA 0.520 4.990 4.470 0.001 0.000 0.274 174 S C -1.469 173.306 174.600 0.292 0.000 1.149 174 S CA -0.861 57.444 58.200 0.175 0.000 0.866 174 S CB 2.053 65.305 63.200 0.085 0.000 1.111 174 S HN 0.574 nan 8.310 nan 0.000 0.457 175 M N 2.318 122.117 119.600 0.332 0.000 2.575 175 M HA 0.683 5.163 4.480 0.001 0.000 0.284 175 M C -1.735 174.594 176.300 0.048 0.000 1.253 175 M CA -0.428 54.867 55.300 -0.008 0.000 0.861 175 M CB 2.220 34.590 32.600 -0.384 0.000 1.733 175 M HN 0.782 nan 8.290 nan 0.000 0.462 176 S N 2.148 117.837 115.700 -0.019 0.000 2.736 176 S HA 0.624 5.095 4.470 0.001 0.000 0.285 176 S C -1.091 173.538 174.600 0.048 0.000 1.163 176 S CA -0.409 57.879 58.200 0.146 0.000 1.025 176 S CB 1.256 64.658 63.200 0.337 0.000 1.030 176 S HN 0.771 nan 8.310 nan 0.000 0.486 177 S N 2.295 118.051 115.700 0.094 0.000 2.509 177 S HA 0.820 5.290 4.470 0.001 0.000 0.297 177 S C -0.227 174.535 174.600 0.269 0.000 1.118 177 S CA -0.536 57.769 58.200 0.174 0.000 1.074 177 S CB 1.466 64.852 63.200 0.310 0.000 1.038 177 S HN 1.298 nan 8.310 nan 0.000 0.498 178 T N 2.723 117.341 114.554 0.107 0.000 2.991 178 T HA 0.417 4.767 4.350 0.001 0.000 0.303 178 T C -1.038 173.471 174.700 -0.319 0.000 1.015 178 T CA -0.833 61.239 62.100 -0.047 0.000 1.007 178 T CB 1.046 69.884 68.868 -0.050 0.000 1.034 178 T HN 0.644 nan 8.240 nan 0.000 0.446 179 L N 4.898 125.695 121.223 -0.710 0.000 2.265 179 L HA 0.586 4.927 4.340 0.001 0.000 0.288 179 L C -0.258 176.325 176.870 -0.478 0.000 1.058 179 L CA 0.337 54.682 54.840 -0.826 0.000 0.809 179 L CB 0.735 41.958 42.059 -1.393 0.000 1.179 179 L HN 0.938 nan 8.230 nan 0.000 0.429 180 T N 6.466 120.823 114.554 -0.329 0.000 2.861 180 T HA 0.790 5.140 4.350 0.001 0.000 0.287 180 T C -0.478 174.117 174.700 -0.175 0.000 1.003 180 T CA -0.388 61.573 62.100 -0.232 0.000 0.977 180 T CB 1.891 70.660 68.868 -0.165 0.000 0.996 180 T HN 0.470 nan 8.240 nan 0.000 0.448 181 L N -0.626 120.511 121.223 -0.144 0.000 2.963 181 L HA 0.760 5.100 4.340 0.001 0.000 0.273 181 L C -0.014 176.836 176.870 -0.034 0.000 1.078 181 L CA -1.344 53.452 54.840 -0.073 0.000 0.970 181 L CB 0.016 42.048 42.059 -0.045 0.000 1.564 181 L HN 0.569 nan 8.230 nan 0.000 0.381 182 T N -2.531 112.031 114.554 0.012 0.000 2.901 182 T HA 0.220 4.570 4.350 0.001 0.000 0.301 182 T C 0.871 175.626 174.700 0.091 0.000 1.012 182 T CA 0.037 62.159 62.100 0.037 0.000 1.135 182 T CB 1.001 69.894 68.868 0.043 0.000 0.936 182 T HN 0.897 nan 8.240 nan 0.000 0.539 183 K N 1.973 122.422 120.400 0.083 0.000 2.052 183 K HA -0.273 4.047 4.320 0.001 0.000 0.215 183 K C 1.431 178.143 176.600 0.186 0.000 1.053 183 K CA 2.342 58.717 56.287 0.147 0.000 0.934 183 K CB -0.266 32.292 32.500 0.097 0.000 0.717 183 K HN 0.706 nan 8.250 nan 0.000 0.450 184 D N 0.565 121.036 120.400 0.119 0.000 2.087 184 D HA -0.195 4.445 4.640 0.001 0.000 0.192 184 D C 1.952 178.331 176.300 0.132 0.000 0.993 184 D CA 1.052 55.112 54.000 0.101 0.000 0.828 184 D CB -0.374 40.467 40.800 0.068 0.000 0.968 184 D HN 0.299 nan 8.370 nan 0.000 0.448 185 E N 0.087 120.374 120.200 0.144 0.000 2.160 185 E HA -0.183 4.167 4.350 0.001 0.000 0.195 185 E C 2.020 178.791 176.600 0.285 0.000 0.991 185 E CA 0.460 56.972 56.400 0.186 0.000 0.810 185 E CB -0.303 29.474 29.700 0.127 0.000 0.742 185 E HN 0.403 nan 8.360 nan 0.000 0.466 186 Y N 1.707 122.091 120.300 0.140 0.000 2.145 186 Y HA -0.161 4.390 4.550 0.000 0.000 0.286 186 Y C 1.771 177.849 175.900 0.297 0.000 1.145 186 Y CA 1.990 60.205 58.100 0.190 0.000 1.148 186 Y CB -0.195 38.305 38.460 0.067 0.000 0.981 186 Y HN 0.020 nan 8.280 nan 0.000 0.507 187 E N -0.324 119.861 120.200 -0.024 0.000 2.358 187 E HA -0.062 4.289 4.350 0.001 0.000 0.195 187 E C 1.844 178.412 176.600 -0.053 0.000 1.010 187 E CA 0.293 56.614 56.400 -0.132 0.000 0.856 187 E CB -0.076 29.596 29.700 -0.046 0.000 0.795 187 E HN 0.412 nan 8.360 nan 0.000 0.504 188 R N 0.309 120.837 120.500 0.046 0.000 2.369 188 R HA 0.013 4.353 4.340 0.001 0.000 0.200 188 R C -0.204 175.851 176.300 -0.407 0.000 1.046 188 R CA 0.514 56.562 56.100 -0.087 0.000 1.057 188 R CB -0.115 30.189 30.300 0.006 0.000 0.888 188 R HN 0.214 nan 8.270 nan 0.000 0.474 189 H N -2.167 116.839 119.070 -0.105 0.000 2.928 189 H HA 0.304 4.860 4.556 0.001 0.000 0.371 189 H C 0.189 175.341 175.328 -0.293 0.000 1.186 189 H CA -0.891 55.038 56.048 -0.199 0.000 1.134 189 H CB 1.257 30.877 29.762 -0.235 0.000 1.824 189 H HN -0.172 nan 8.280 nan 0.000 0.554 190 N N 0.083 118.637 118.700 -0.243 0.000 2.433 190 N HA -0.008 4.732 4.740 0.001 0.000 0.213 190 N C 0.034 175.319 175.510 -0.374 0.000 1.032 190 N CA 0.498 53.400 53.050 -0.248 0.000 1.047 190 N CB -0.238 38.145 38.487 -0.174 0.000 1.293 190 N HN 0.511 nan 8.380 nan 0.000 0.524 191 S N 0.552 116.012 115.700 -0.400 0.000 2.475 191 S HA 0.406 4.876 4.470 0.001 0.000 0.281 191 S C -1.038 173.179 174.600 -0.639 0.000 1.198 191 S CA -0.634 57.310 58.200 -0.426 0.000 1.063 191 S CB 0.251 63.308 63.200 -0.238 0.000 0.972 191 S HN 0.155 nan 8.310 nan 0.000 0.486 192 Y N 1.593 121.593 120.300 -0.501 0.000 2.335 192 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 192 Y C 0.796 176.554 175.900 -0.237 0.000 0.977 192 Y CA -0.448 57.437 58.100 -0.358 0.000 1.114 192 Y CB 2.148 40.272 38.460 -0.559 0.000 1.182 192 Y HN 0.851 nan 8.280 nan 0.000 0.463 193 T N 2.431 117.038 114.554 0.090 0.000 2.907 193 T HA 0.515 4.865 4.350 0.001 0.000 0.292 193 T C -1.445 173.172 174.700 -0.139 0.000 1.043 193 T CA -0.487 61.607 62.100 -0.009 0.000 1.003 193 T CB 0.927 69.763 68.868 -0.054 0.000 1.084 193 T HN 0.754 nan 8.240 nan 0.000 0.483 194 C N 3.807 122.921 119.300 -0.310 0.000 2.301 194 C HA 0.699 5.159 4.460 0.001 0.000 0.323 194 C C -0.370 174.380 174.990 -0.401 0.000 1.265 194 C CA -0.510 58.123 59.018 -0.643 0.000 1.503 194 C CB 0.116 27.432 27.740 -0.707 0.000 2.195 194 C HN 1.002 nan 8.230 nan 0.000 0.477 195 E N 3.024 122.986 120.200 -0.396 0.000 2.115 195 E HA 0.605 4.955 4.350 0.001 0.000 0.282 195 E C -0.430 176.043 176.600 -0.212 0.000 0.987 195 E CA 0.080 56.342 56.400 -0.232 0.000 0.797 195 E CB 1.192 30.799 29.700 -0.155 0.000 1.086 195 E HN 0.768 nan 8.360 nan 0.000 0.397 196 A N 4.045 126.764 122.820 -0.168 0.000 2.394 196 A HA 0.374 4.695 4.320 0.001 0.000 0.333 196 A C -0.462 177.066 177.584 -0.093 0.000 1.397 196 A CA -0.697 51.246 52.037 -0.155 0.000 0.884 196 A CB 0.382 19.273 19.000 -0.182 0.000 1.147 196 A HN 0.500 nan 8.150 nan 0.000 0.505 197 T N 2.672 117.189 114.554 -0.062 0.000 2.891 197 T HA 0.269 4.619 4.350 0.001 0.000 0.315 197 T C 0.456 175.175 174.700 0.032 0.000 1.054 197 T CA 0.144 62.234 62.100 -0.017 0.000 0.958 197 T CB -0.063 68.796 68.868 -0.015 0.000 1.008 197 T HN 0.761 nan 8.240 nan 0.000 0.521 198 H N 3.315 122.332 119.070 -0.089 0.000 3.354 198 H HA 0.447 5.003 4.556 0.001 0.000 0.115 198 H C 0.878 176.182 175.328 -0.041 0.000 1.539 198 H CA 0.226 56.224 56.048 -0.083 0.000 1.601 198 H CB 0.537 30.240 29.762 -0.098 0.000 0.985 198 H HN 0.416 nan 8.280 nan 0.000 0.742 199 K N -1.385 118.749 120.400 -0.444 0.000 2.614 199 K HA 0.106 4.426 4.320 0.001 0.000 0.198 199 K C 0.213 176.681 176.600 -0.220 0.000 1.338 199 K CA 0.699 56.769 56.287 -0.362 0.000 1.066 199 K CB 1.034 33.239 32.500 -0.492 0.000 1.119 199 K HN 0.494 nan 8.250 nan 0.000 0.609 200 T N -1.291 113.214 114.554 -0.081 0.000 3.069 200 T HA 0.113 4.463 4.350 0.001 0.000 0.252 200 T C 0.383 175.101 174.700 0.030 0.000 1.053 200 T CA -0.110 62.007 62.100 0.029 0.000 0.964 200 T CB 0.116 69.081 68.868 0.162 0.000 1.005 200 T HN 0.053 nan 8.240 nan 0.000 0.532 201 S N -0.540 115.168 115.700 0.013 0.000 2.570 201 S HA 0.305 4.775 4.470 0.001 0.000 0.286 201 S C 0.273 174.871 174.600 -0.004 0.000 1.143 201 S CA -0.630 57.575 58.200 0.008 0.000 0.921 201 S CB 1.124 64.336 63.200 0.019 0.000 1.108 201 S HN 0.025 nan 8.310 nan 0.000 0.456 202 T N 1.485 116.033 114.554 -0.009 0.000 3.072 202 T HA 0.073 4.424 4.350 0.001 0.000 0.266 202 T C 0.934 175.627 174.700 -0.011 0.000 1.127 202 T CA 1.001 63.094 62.100 -0.013 0.000 1.107 202 T CB -0.454 68.406 68.868 -0.013 0.000 0.910 202 T HN 1.009 nan 8.240 nan 0.000 0.513 203 S N 2.682 118.378 115.700 -0.007 0.000 2.466 203 S HA 0.389 4.859 4.470 0.001 0.000 0.313 203 S C -2.611 171.983 174.600 -0.010 0.000 1.078 203 S CA -1.698 56.496 58.200 -0.009 0.000 1.115 203 S CB 0.522 63.718 63.200 -0.007 0.000 1.006 203 S HN 0.125 nan 8.310 nan 0.000 0.487 204 P HA 0.095 nan 4.420 nan 0.000 0.266 204 P C -0.592 176.687 177.300 -0.035 0.000 1.193 204 P CA -0.299 62.785 63.100 -0.027 0.000 0.770 204 P CB 0.352 32.030 31.700 -0.038 0.000 0.836 205 I N 2.595 123.138 120.570 -0.045 0.000 2.441 205 I HA 0.125 4.295 4.170 0.001 0.000 0.287 205 I C 0.508 176.579 176.117 -0.077 0.000 1.049 205 I CA -0.057 61.212 61.300 -0.052 0.000 1.381 205 I CB 0.761 38.727 38.000 -0.056 0.000 1.409 205 I HN 0.085 nan 8.210 nan 0.000 0.523 206 V N 6.117 125.989 119.914 -0.069 0.000 2.823 206 V HA 0.698 4.819 4.120 0.001 0.000 0.312 206 V C -0.186 175.863 176.094 -0.075 0.000 1.072 206 V CA -0.897 61.352 62.300 -0.086 0.000 0.937 206 V CB 2.136 33.917 31.823 -0.071 0.000 1.013 206 V HN 0.509 nan 8.190 nan 0.000 0.430 207 K N 2.281 122.626 120.400 -0.093 0.000 2.525 207 K HA 0.814 5.134 4.320 0.001 0.000 0.254 207 K C -0.865 175.712 176.600 -0.039 0.000 0.934 207 K CA -0.388 55.863 56.287 -0.061 0.000 0.802 207 K CB 2.242 34.701 32.500 -0.069 0.000 1.295 207 K HN 1.064 nan 8.250 nan 0.000 0.433 208 S N 0.776 116.490 115.700 0.024 0.000 2.611 208 S HA 0.812 5.282 4.470 0.001 0.000 0.268 208 S C -1.146 173.560 174.600 0.177 0.000 1.156 208 S CA -0.972 57.276 58.200 0.080 0.000 0.817 208 S CB 1.148 64.334 63.200 -0.023 0.000 1.122 208 S HN 0.445 nan 8.310 nan 0.000 0.466 209 F N -0.343 119.653 119.950 0.078 0.000 2.650 209 F HA 0.733 5.261 4.527 0.000 0.000 0.320 209 F C -0.771 175.096 175.800 0.111 0.000 1.091 209 F CA -1.042 57.004 58.000 0.077 0.000 0.962 209 F CB 1.318 40.368 39.000 0.083 0.000 1.363 209 F HN 0.656 nan 8.300 nan 0.000 0.482 210 N N 1.857 120.651 118.700 0.157 0.000 2.518 210 N HA 0.216 4.956 4.740 0.001 0.000 0.254 210 N C 0.711 176.339 175.510 0.197 0.000 0.979 210 N CA -0.332 52.737 53.050 0.032 0.000 0.930 210 N CB 1.576 40.076 38.487 0.021 0.000 1.152 210 N HN 0.920 nan 8.380 nan 0.000 0.505 211 R N 2.916 123.528 120.500 0.188 0.000 2.174 211 R HA -0.165 4.175 4.340 0.001 0.000 0.253 211 R C 0.875 177.266 176.300 0.151 0.000 1.165 211 R CA 1.713 57.989 56.100 0.293 0.000 0.984 211 R CB 0.176 30.559 30.300 0.137 0.000 0.873 211 R HN 0.601 nan 8.270 nan 0.000 0.456 212 N N 0.129 118.869 118.700 0.067 0.000 2.207 212 N HA -0.167 4.573 4.740 0.001 0.000 0.182 212 N C 1.338 176.880 175.510 0.052 0.000 1.020 212 N CA 0.825 53.896 53.050 0.036 0.000 0.858 212 N CB -0.192 38.292 38.487 -0.005 0.000 0.991 212 N HN 0.395 nan 8.380 nan 0.000 0.427 213 E N 0.984 121.223 120.200 0.065 0.000 2.515 213 E HA -0.028 4.322 4.350 0.001 0.000 0.201 213 E C 0.276 176.922 176.600 0.077 0.000 1.071 213 E CA -0.249 56.188 56.400 0.062 0.000 0.880 213 E CB 0.083 29.820 29.700 0.062 0.000 0.828 213 E HN 0.176 nan 8.360 nan 0.000 0.540 214 C N 0.000 119.360 119.300 0.100 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.074 59.018 0.093 0.000 1.963 214 C CB 0.000 27.803 27.740 0.106 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568