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 1vow_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 1.583 121.867 120.400 -0.193 0.000 1.828 2 K HA 0.897 5.217 4.320 0.000 0.000 0.268 2 K C 0.768 177.293 176.600 -0.125 0.000 0.973 2 K CA 0.383 56.533 56.287 -0.228 0.000 1.093 2 K CB -0.440 31.750 32.500 -0.517 0.000 2.798 2 K HN 0.314 nan 8.250 nan 0.000 1.015 3 G N 0.674 109.410 108.800 -0.107 0.000 3.014 3 G HA2 0.145 4.105 3.960 0.000 0.000 0.239 3 G HA3 0.145 4.105 3.960 0.000 0.000 0.239 3 G C -0.526 174.366 174.900 -0.012 0.000 1.249 3 G CA 0.393 45.476 45.100 -0.027 0.000 0.867 3 G HN 0.542 nan 8.290 nan 0.000 0.607 4 I N -0.019 120.558 120.570 0.011 0.000 2.654 4 I HA 0.579 4.749 4.170 0.000 0.000 0.282 4 I C -1.392 174.740 176.117 0.025 0.000 1.258 4 I CA -0.581 60.725 61.300 0.011 0.000 1.088 4 I CB 0.609 38.612 38.000 0.006 0.000 1.316 4 I HN 0.487 nan 8.210 nan 0.000 0.448 5 L N 6.000 127.237 121.223 0.023 0.000 2.591 5 L HA 0.586 4.926 4.340 0.000 0.000 0.257 5 L C 0.357 177.234 176.870 0.013 0.000 0.935 5 L CA -0.507 54.354 54.840 0.035 0.000 0.873 5 L CB 2.074 44.188 42.059 0.092 0.000 1.397 5 L HN 0.704 nan 8.230 nan 0.000 0.414 6 G N 1.907 110.680 108.800 -0.045 0.000 2.855 6 G HA2 -0.085 3.875 3.960 0.000 0.000 0.289 6 G HA3 -0.085 3.875 3.960 0.000 0.000 0.289 6 G C 0.579 175.467 174.900 -0.019 0.000 0.364 6 G CA 0.598 45.635 45.100 -0.105 0.000 1.168 6 G HN 0.710 nan 8.290 nan 0.000 0.195 7 T N 2.265 116.798 114.554 -0.036 0.000 4.399 7 T HA 0.114 4.464 4.350 0.000 0.000 0.207 7 T C 0.946 175.651 174.700 0.008 0.000 0.948 7 T CA 1.146 63.239 62.100 -0.011 0.000 2.140 7 T CB -0.202 68.654 68.868 -0.020 0.000 1.283 7 T HN 1.062 nan 8.240 nan 0.000 0.301 8 K N 0.686 121.088 120.400 0.004 0.000 7.036 8 K HA -0.131 4.189 4.320 0.000 0.000 0.759 8 K C -0.924 175.688 176.600 0.019 0.000 2.417 8 K CA 0.258 56.555 56.287 0.016 0.000 1.750 8 K CB -1.746 30.774 32.500 0.034 0.000 1.984 8 K HN 0.546 nan 8.250 nan 0.000 0.300 9 I N 0.331 120.909 120.570 0.013 0.000 8.905 9 I HA -0.090 4.080 4.170 0.000 0.000 0.126 9 I C 0.752 176.873 176.117 0.007 0.000 1.862 9 I CA 1.804 63.111 61.300 0.011 0.000 2.041 9 I CB -1.641 36.369 38.000 0.016 0.000 3.915 9 I HN 0.949 nan 8.210 nan 0.000 0.170 10 G N 4.101 112.903 108.800 0.003 0.000 2.766 10 G HA2 1.002 4.962 3.960 0.000 0.000 0.288 10 G HA3 1.002 4.962 3.960 0.000 0.000 0.288 10 G C -1.158 173.742 174.900 -0.001 0.000 1.408 10 G CA -0.210 44.889 45.100 -0.002 0.000 0.852 10 G HN 0.907 nan 8.290 nan 0.000 0.487 11 M N -1.192 118.406 119.600 -0.004 0.000 3.231 11 M HA 0.532 5.012 4.480 0.000 0.000 0.282 11 M C -1.289 175.008 176.300 -0.005 0.000 1.126 11 M CA -0.395 54.904 55.300 -0.001 0.000 0.820 11 M CB 1.148 33.750 32.600 0.003 0.000 1.624 11 M HN 0.576 nan 8.290 nan 0.000 0.535 12 T N 2.139 116.694 114.554 0.001 0.000 2.829 12 T HA 0.776 5.126 4.350 0.000 0.000 0.282 12 T C -1.009 173.698 174.700 0.012 0.000 0.990 12 T CA -0.575 61.527 62.100 0.003 0.000 1.028 12 T CB 1.063 69.938 68.868 0.011 0.000 0.951 12 T HN 0.405 nan 8.240 nan 0.000 0.460 13 Q N 1.689 121.497 119.800 0.014 0.000 2.389 13 Q HA 0.372 4.712 4.340 0.000 0.000 0.277 13 Q C -0.460 175.581 176.000 0.069 0.000 1.082 13 Q CA -0.856 54.965 55.803 0.030 0.000 0.810 13 Q CB 2.723 31.470 28.738 0.015 0.000 1.374 13 Q HN 0.601 nan 8.270 nan 0.000 0.422 14 I N 1.764 122.383 120.570 0.083 0.000 2.948 14 I HA -0.112 4.058 4.170 0.000 0.000 0.303 14 I C -0.949 175.304 176.117 0.226 0.000 1.224 14 I CA 1.125 62.499 61.300 0.123 0.000 1.442 14 I CB 0.142 38.193 38.000 0.084 0.000 1.328 14 I HN 0.688 nan 8.210 nan 0.000 0.578 15 W N 9.522 130.822 121.300 -0.001 0.000 2.835 15 W HA 0.346 5.006 4.660 0.000 0.000 0.326 15 W C 0.396 176.914 176.519 -0.002 0.000 1.024 15 W CA -0.954 56.390 57.345 -0.002 0.000 1.267 15 W CB 0.436 29.895 29.460 -0.001 0.000 1.267 15 W HN 0.820 nan 8.180 nan 0.000 0.412 16 K N 2.855 123.204 120.400 -0.085 0.000 11.112 16 K HA -0.291 4.029 4.320 0.000 0.000 0.520 16 K C -0.451 176.083 176.600 -0.110 0.000 0.409 16 K CA 2.385 58.545 56.287 -0.211 0.000 1.888 16 K CB -1.403 30.801 32.500 -0.493 0.000 0.791 16 K HN 0.509 nan 8.250 nan 0.000 1.246 17 N N 1.345 119.972 118.700 -0.122 0.000 2.700 17 N HA 0.245 4.985 4.740 0.000 0.000 0.242 17 N C -1.409 174.074 175.510 -0.045 0.000 1.541 17 N CA 0.038 53.050 53.050 -0.064 0.000 0.764 17 N CB 1.189 39.632 38.487 -0.074 0.000 1.319 17 N HN 0.448 nan 8.380 nan 0.000 0.518 18 D N -0.516 119.885 120.400 0.001 0.000 4.461 18 D HA 0.350 4.990 4.640 0.000 0.000 0.353 18 D C 0.299 176.644 176.300 0.075 0.000 1.668 18 D CA -0.112 53.908 54.000 0.033 0.000 0.985 18 D CB 0.840 41.663 40.800 0.037 0.000 1.496 18 D HN 0.038 nan 8.370 nan 0.000 0.647 19 R N -0.250 120.314 120.500 0.106 0.000 2.769 19 R HA 0.601 4.941 4.340 0.000 0.000 0.191 19 R C 0.876 177.255 176.300 0.131 0.000 0.881 19 R CA 0.553 56.715 56.100 0.104 0.000 1.133 19 R CB 0.598 30.936 30.300 0.064 0.000 1.607 19 R HN 0.480 nan 8.270 nan 0.000 0.613 20 A N 1.514 124.426 122.820 0.152 0.000 5.813 20 A HA -0.296 4.024 4.320 0.000 0.000 0.291 20 A C 0.893 178.512 177.584 0.057 0.000 1.970 20 A CA 1.325 53.449 52.037 0.144 0.000 0.717 20 A CB -1.455 17.672 19.000 0.213 0.000 1.222 20 A HN 0.119 nan 8.150 nan 0.000 0.377 21 I N -0.466 120.109 120.570 0.007 0.000 3.025 21 I HA 0.240 4.410 4.170 0.000 0.000 0.236 21 I C -1.289 174.806 176.117 -0.036 0.000 1.063 21 I CA 0.884 62.170 61.300 -0.023 0.000 1.476 21 I CB -2.894 35.078 38.000 -0.046 0.000 1.331 21 I HN 0.612 nan 8.210 nan 0.000 0.457 22 P HA -0.151 nan 4.420 nan 0.000 0.299 22 P C -1.126 176.144 177.300 -0.050 0.000 1.968 22 P CA 0.494 63.550 63.100 -0.073 0.000 1.764 22 P CB 0.459 32.127 31.700 -0.054 0.000 0.239 23 V N -0.959 118.927 119.914 -0.047 0.000 3.216 23 V HA 0.766 4.886 4.120 0.000 0.000 0.302 23 V C -0.159 175.921 176.094 -0.024 0.000 1.286 23 V CA -0.298 61.983 62.300 -0.031 0.000 1.048 23 V CB 2.785 34.587 31.823 -0.034 0.000 1.081 23 V HN 0.707 nan 8.190 nan 0.000 0.442 24 T N 0.880 115.427 114.554 -0.012 0.000 2.883 24 T HA 0.818 5.168 4.350 0.000 0.000 0.296 24 T C -1.346 173.357 174.700 0.004 0.000 1.117 24 T CA -0.635 61.463 62.100 -0.003 0.000 1.006 24 T CB 2.186 71.055 68.868 0.003 0.000 1.191 24 T HN 0.819 nan 8.240 nan 0.000 0.508 25 V N 1.280 121.202 119.914 0.013 0.000 3.120 25 V HA 0.797 4.917 4.120 0.000 0.000 0.303 25 V C -1.220 174.897 176.094 0.038 0.000 1.238 25 V CA -0.699 61.614 62.300 0.022 0.000 1.008 25 V CB 2.132 33.967 31.823 0.018 0.000 1.064 25 V HN 0.987 nan 8.190 nan 0.000 0.434 26 V N 4.730 124.677 119.914 0.056 0.000 2.975 26 V HA 0.943 5.063 4.120 0.000 0.000 0.318 26 V C -0.737 175.422 176.094 0.108 0.000 1.077 26 V CA -0.432 61.916 62.300 0.080 0.000 1.000 26 V CB 1.665 33.551 31.823 0.105 0.000 1.066 26 V HN 1.679 nan 8.190 nan 0.000 0.452 27 L N -0.131 121.160 121.223 0.113 0.000 2.963 27 L HA 1.040 5.380 4.340 0.000 0.000 0.273 27 L C -0.320 176.607 176.870 0.095 0.000 1.078 27 L CA -0.094 54.824 54.840 0.129 0.000 0.970 27 L CB 0.323 42.437 42.059 0.091 0.000 1.564 27 L HN 1.323 nan 8.230 nan 0.000 0.381 28 A N -0.831 122.044 122.820 0.092 0.000 1.563 28 A HA 0.772 5.092 4.320 0.000 0.000 0.136 28 A C 0.608 178.222 177.584 0.050 0.000 1.513 28 A CA 0.723 52.788 52.037 0.045 0.000 2.423 28 A CB -0.212 18.787 19.000 -0.002 0.000 2.489 28 A HN 2.589 nan 8.150 nan 0.000 1.317 29 G N -0.102 108.736 108.800 0.064 0.000 2.409 29 G HA2 0.296 4.256 3.960 0.000 0.000 0.231 29 G HA3 0.296 4.256 3.960 0.000 0.000 0.231 29 G C -1.544 173.389 174.900 0.055 0.000 3.185 29 G CA 0.315 45.449 45.100 0.056 0.000 0.941 29 G HN 0.402 nan 8.290 nan 0.000 0.556 30 P HA -0.058 nan 4.420 nan 0.000 0.218 30 P C 0.998 178.328 177.300 0.051 0.000 1.146 30 P CA 1.227 64.372 63.100 0.075 0.000 0.813 30 P CB 0.295 32.047 31.700 0.086 0.000 0.778 31 C N -1.601 117.722 119.300 0.038 0.000 0.168 31 C HA -0.093 4.367 4.460 0.000 0.000 0.017 31 C C -1.275 173.725 174.990 0.017 0.000 0.171 31 C CA -0.375 58.657 59.018 0.022 0.000 0.499 31 C CB -1.722 26.026 27.740 0.013 0.000 3.212 31 C HN 0.203 nan 8.230 nan 0.000 1.118 32 P HA -0.096 nan 4.420 nan 0.000 0.212 32 P C 1.518 178.817 177.300 -0.002 0.000 1.174 32 P CA 3.289 66.392 63.100 0.005 0.000 0.934 32 P CB 0.007 31.708 31.700 0.002 0.000 0.791 33 I N -5.251 115.309 120.570 -0.017 0.000 4.327 33 I HA -0.246 3.924 4.170 0.000 0.000 0.074 33 I C 0.469 176.572 176.117 -0.024 0.000 0.569 33 I CA 1.711 62.990 61.300 -0.034 0.000 1.123 33 I CB -1.874 36.107 38.000 -0.031 0.000 1.000 33 I HN -0.060 nan 8.210 nan 0.000 0.171 34 V N -0.843 119.065 119.914 -0.010 0.000 2.581 34 V HA 0.849 4.969 4.120 0.000 0.000 0.303 34 V C -0.336 175.750 176.094 -0.014 0.000 1.041 34 V CA -0.430 61.865 62.300 -0.009 0.000 0.907 34 V CB 1.897 33.719 31.823 -0.001 0.000 0.994 34 V HN 0.297 nan 8.190 nan 0.000 0.442 35 Q N 2.778 122.567 119.800 -0.019 0.000 2.406 35 Q HA 0.505 4.845 4.340 0.000 0.000 0.244 35 Q C -0.602 175.377 176.000 -0.036 0.000 0.884 35 Q CA -0.612 55.175 55.803 -0.026 0.000 0.813 35 Q CB 2.793 31.520 28.738 -0.019 0.000 1.368 35 Q HN 0.899 nan 8.270 nan 0.000 0.439 36 R N 1.003 121.472 120.500 -0.052 0.000 2.138 36 R HA 0.516 4.856 4.340 0.000 0.000 0.129 36 R C -0.305 175.940 176.300 -0.091 0.000 1.410 36 R CA 0.202 56.265 56.100 -0.062 0.000 1.523 36 R CB 0.683 30.946 30.300 -0.062 0.000 1.468 36 R HN 0.267 nan 8.270 nan 0.000 0.550 37 K N -1.652 118.677 120.400 -0.117 0.000 2.308 37 K HA 0.345 4.665 4.320 0.000 0.000 0.268 37 K C -1.217 175.259 176.600 -0.206 0.000 0.992 37 K CA -0.570 55.616 56.287 -0.167 0.000 0.836 37 K CB 1.423 33.851 32.500 -0.120 0.000 1.507 37 K HN 0.455 nan 8.250 nan 0.000 0.394 38 T N 1.308 115.724 114.554 -0.230 0.000 2.929 38 T HA 0.653 5.003 4.350 0.000 0.000 0.331 38 T C -1.035 173.592 174.700 -0.122 0.000 1.120 38 T CA -0.444 61.531 62.100 -0.209 0.000 0.973 38 T CB 0.241 68.947 68.868 -0.270 0.000 1.036 38 T HN 0.530 nan 8.240 nan 0.000 0.502 39 A N 3.475 126.238 122.820 -0.094 0.000 2.045 39 A HA 0.553 4.873 4.320 0.000 0.000 0.298 39 A C -0.405 177.144 177.584 -0.058 0.000 1.052 39 A CA -0.930 51.069 52.037 -0.064 0.000 0.961 39 A CB 0.112 19.078 19.000 -0.057 0.000 1.350 39 A HN 0.524 nan 8.150 nan 0.000 0.352 40 Q N 0.110 119.880 119.800 -0.049 0.000 0.299 40 Q HA -0.088 4.252 4.340 0.000 0.000 0.287 40 Q C 0.954 176.921 176.000 -0.055 0.000 1.090 40 Q CA 2.939 58.717 55.803 -0.043 0.000 0.220 40 Q CB -0.885 27.832 28.738 -0.035 0.000 5.642 40 Q HN 2.536 nan 8.270 nan 0.000 0.295 41 T N -2.288 112.238 114.554 -0.047 0.000 6.500 41 T HA -0.344 4.006 4.350 0.000 0.000 0.302 41 T C 0.443 175.102 174.700 -0.069 0.000 1.706 41 T CA 1.920 63.988 62.100 -0.053 0.000 2.745 41 T CB -1.432 67.401 68.868 -0.059 0.000 2.168 41 T HN 0.936 nan 8.240 nan 0.000 1.110 42 D N 0.562 120.924 120.400 -0.064 0.000 3.927 42 D HA -0.172 4.468 4.640 0.000 0.000 0.142 42 D C 1.400 177.647 176.300 -0.089 0.000 0.830 42 D CA 2.413 56.372 54.000 -0.069 0.000 1.091 42 D CB -1.551 39.211 40.800 -0.063 0.000 0.495 42 D HN 1.086 nan 8.370 nan 0.000 0.489 43 G N -1.581 107.160 108.800 -0.098 0.000 2.608 43 G HA2 0.252 4.212 3.960 0.000 0.000 0.212 43 G HA3 0.252 4.212 3.960 0.000 0.000 0.212 43 G C 0.716 175.559 174.900 -0.095 0.000 1.572 43 G CA 0.723 45.784 45.100 -0.066 0.000 1.064 43 G HN 0.370 nan 8.290 nan 0.000 0.556 44 Y N 0.038 120.191 120.300 -0.245 0.000 2.117 44 Y HA 0.172 4.722 4.550 0.000 0.000 0.277 44 Y C 1.417 177.197 175.900 -0.200 0.000 1.104 44 Y CA 1.242 59.205 58.100 -0.228 0.000 1.089 44 Y CB -0.747 37.533 38.460 -0.299 0.000 0.999 44 Y HN 0.616 nan 8.280 nan 0.000 0.480 45 E N -1.944 118.220 120.200 -0.061 0.000 9.216 45 E HA 0.110 4.460 4.350 0.000 0.000 0.459 45 E C -0.748 175.828 176.600 -0.040 0.000 1.406 45 E CA 0.776 57.127 56.400 -0.080 0.000 2.442 45 E CB -1.174 28.472 29.700 -0.089 0.000 1.033 45 E HN 0.572 nan 8.360 nan 0.000 0.376 46 A N -1.162 121.643 122.820 -0.025 0.000 2.490 46 A HA 0.647 4.967 4.320 0.000 0.000 0.292 46 A C -1.744 175.841 177.584 0.002 0.000 1.047 46 A CA -0.223 51.808 52.037 -0.010 0.000 0.632 46 A CB 1.541 20.539 19.000 -0.002 0.000 1.323 46 A HN 0.765 nan 8.150 nan 0.000 0.448 47 V N 2.297 122.215 119.914 0.007 0.000 2.532 47 V HA 0.345 4.465 4.120 0.000 0.000 0.294 47 V C -0.621 175.485 176.094 0.021 0.000 1.036 47 V CA -0.749 61.560 62.300 0.015 0.000 0.876 47 V CB 1.526 33.357 31.823 0.014 0.000 1.012 47 V HN 0.846 nan 8.190 nan 0.000 0.432 48 Q N 3.681 123.496 119.800 0.025 0.000 2.432 48 Q HA 0.489 4.829 4.340 0.000 0.000 0.264 48 Q C -0.250 175.774 176.000 0.040 0.000 1.035 48 Q CA 0.273 56.095 55.803 0.032 0.000 0.908 48 Q CB 2.045 30.802 28.738 0.031 0.000 1.280 48 Q HN 0.788 nan 8.270 nan 0.000 0.455 49 I N -0.688 119.913 120.570 0.052 0.000 2.651 49 I HA 0.424 4.594 4.170 0.000 0.000 0.277 49 I C -1.256 174.914 176.117 0.089 0.000 1.290 49 I CA 0.204 61.544 61.300 0.067 0.000 1.120 49 I CB 0.638 38.674 38.000 0.060 0.000 1.373 49 I HN 0.674 nan 8.210 nan 0.000 0.452 50 G N 5.090 113.956 108.800 0.110 0.000 2.397 50 G HA2 0.091 4.051 3.960 0.000 0.000 0.453 50 G HA3 0.091 4.051 3.960 0.000 0.000 0.453 50 G C -1.797 173.228 174.900 0.207 0.000 1.579 50 G CA 0.139 45.321 45.100 0.136 0.000 0.906 50 G HN 0.883 nan 8.290 nan 0.000 0.675 51 Y N 0.901 121.221 120.300 0.034 0.000 3.054 51 Y HA 0.610 5.160 4.550 0.000 0.000 0.134 51 Y C 0.523 176.437 175.900 0.024 0.000 0.934 51 Y CA 1.057 59.173 58.100 0.026 0.000 1.895 51 Y CB 0.190 38.663 38.460 0.022 0.000 1.298 51 Y HN 1.838 nan 8.280 nan 0.000 0.239 52 A N 2.032 124.859 122.820 0.011 0.000 2.771 52 A HA 0.645 4.965 4.320 0.000 0.000 0.301 52 A C -3.153 174.468 177.584 0.062 0.000 1.194 52 A CA -0.370 51.618 52.037 -0.082 0.000 0.837 52 A CB 0.534 19.354 19.000 -0.301 0.000 1.438 52 A HN 0.282 nan 8.150 nan 0.000 0.436 53 P HA 0.632 nan 4.420 nan 0.000 0.346 53 P C -1.484 175.825 177.300 0.015 0.000 0.924 53 P CA -0.363 62.762 63.100 0.041 0.000 0.740 53 P CB 1.582 33.316 31.700 0.056 0.000 1.286 54 K N -0.559 119.847 120.400 0.011 0.000 3.098 54 K HA 0.545 4.865 4.320 0.000 0.000 0.204 54 K C 0.101 176.696 176.600 -0.007 0.000 1.210 54 K CA -0.205 56.080 56.287 -0.003 0.000 0.899 54 K CB -0.129 32.370 32.500 -0.001 0.000 1.176 54 K HN 0.399 nan 8.250 nan 0.000 0.585 55 A N 1.363 124.174 122.820 -0.016 0.000 2.239 55 A HA -0.082 4.238 4.320 0.000 0.000 0.209 55 A C 1.554 179.118 177.584 -0.034 0.000 1.171 55 A CA 0.996 53.020 52.037 -0.021 0.000 0.768 55 A CB -0.294 18.690 19.000 -0.026 0.000 0.790 55 A HN 0.749 nan 8.150 nan 0.000 0.478 56 E N 0.970 121.149 120.200 -0.036 0.000 2.000 56 E HA -0.211 4.139 4.350 0.000 0.000 0.199 56 E C 1.772 178.357 176.600 -0.025 0.000 1.011 56 E CA 1.625 58.004 56.400 -0.036 0.000 0.836 56 E CB -0.193 29.491 29.700 -0.028 0.000 0.778 56 E HN 0.355 nan 8.360 nan 0.000 0.462 57 R N 0.088 120.578 120.500 -0.017 0.000 2.346 57 R HA 0.083 4.423 4.340 0.000 0.000 0.225 57 R C 1.148 177.442 176.300 -0.010 0.000 0.987 57 R CA 0.397 56.490 56.100 -0.012 0.000 1.106 57 R CB -0.262 30.033 30.300 -0.008 0.000 1.090 57 R HN 0.028 nan 8.270 nan 0.000 0.502 58 K N -1.074 119.319 120.400 -0.011 0.000 1.984 58 K HA 0.059 4.379 4.320 0.000 0.000 0.219 58 K C -0.115 176.480 176.600 -0.008 0.000 1.033 58 K CA 1.549 57.832 56.287 -0.006 0.000 0.983 58 K CB 0.121 32.617 32.500 -0.006 0.000 0.762 58 K HN -0.018 nan 8.250 nan 0.000 0.445 59 V N 0.382 120.289 119.914 -0.011 0.000 3.202 59 V HA 0.234 4.354 4.120 0.000 0.000 0.306 59 V C -1.074 175.009 176.094 -0.018 0.000 1.283 59 V CA -0.724 61.569 62.300 -0.012 0.000 1.065 59 V CB 1.911 33.730 31.823 -0.007 0.000 1.079 59 V HN 0.629 nan 8.190 nan 0.000 0.448 60 N N 0.433 119.120 118.700 -0.020 0.000 2.635 60 N HA 0.288 5.028 4.740 0.000 0.000 0.307 60 N C -0.081 175.410 175.510 -0.030 0.000 1.433 60 N CA -0.479 52.554 53.050 -0.029 0.000 0.973 60 N CB 0.660 39.129 38.487 -0.029 0.000 1.304 60 N HN 0.808 nan 8.380 nan 0.000 0.507 61 K N -0.745 119.641 120.400 -0.024 0.000 2.770 61 K HA 0.198 4.518 4.320 0.000 0.000 0.195 61 K C -1.391 175.201 176.600 -0.013 0.000 1.515 61 K CA 0.060 56.334 56.287 -0.021 0.000 1.199 61 K CB -0.123 32.369 32.500 -0.013 0.000 1.681 61 K HN 0.037 nan 8.250 nan 0.000 0.586 62 P HA 0.024 nan 4.420 nan 0.000 0.222 62 P C 1.142 178.459 177.300 0.030 0.000 1.153 62 P CA 0.844 63.954 63.100 0.017 0.000 0.798 62 P CB 0.112 31.823 31.700 0.017 0.000 0.796 63 M N -0.817 118.783 119.600 0.000 0.000 2.346 63 M HA -0.143 4.337 4.480 0.000 0.000 0.263 63 M C 1.477 177.789 176.300 0.020 0.000 1.064 63 M CA 1.677 56.970 55.300 -0.011 0.000 1.083 63 M CB -1.535 31.032 32.600 -0.055 0.000 1.399 63 M HN 0.014 nan 8.290 nan 0.000 0.435 64 Q N -0.831 118.955 119.800 -0.024 0.000 2.398 64 Q HA 0.182 4.522 4.340 0.000 0.000 0.204 64 Q C 2.189 178.206 176.000 0.028 0.000 0.932 64 Q CA 1.075 56.825 55.803 -0.088 0.000 0.916 64 Q CB -0.658 27.996 28.738 -0.140 0.000 1.024 64 Q HN 0.584 nan 8.270 nan 0.000 0.504 65 G N 0.292 109.136 108.800 0.074 0.000 2.422 65 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 65 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 65 G C 0.535 175.531 174.900 0.160 0.000 1.146 65 G CA 0.332 45.488 45.100 0.094 0.000 0.769 65 G HN 0.396 nan 8.290 nan 0.000 0.547 66 H N -0.852 118.280 119.070 0.102 0.000 3.291 66 H HA 0.296 4.852 4.556 0.000 0.000 0.256 66 H C -1.490 174.044 175.328 0.343 0.000 1.315 66 H CA -0.137 56.004 56.048 0.154 0.000 1.521 66 H CB -0.815 29.019 29.762 0.120 0.000 1.621 66 H HN 0.011 nan 8.280 nan 0.000 0.498 67 F N 3.091 122.951 119.950 -0.149 0.000 3.130 67 F HA 0.392 4.919 4.527 0.000 0.000 0.349 67 F C -0.775 174.970 175.800 -0.091 0.000 1.158 67 F CA 0.121 58.065 58.000 -0.093 0.000 1.274 67 F CB 0.371 39.376 39.000 0.008 0.000 1.594 67 F HN 0.618 nan 8.300 nan 0.000 0.720 68 A N 3.035 125.694 122.820 -0.268 0.000 1.845 68 A HA 0.571 4.891 4.320 0.000 0.000 0.142 68 A C -0.908 176.531 177.584 -0.242 0.000 1.557 68 A CA -0.379 51.544 52.037 -0.190 0.000 2.797 68 A CB 0.842 19.776 19.000 -0.110 0.000 2.940 68 A HN 0.113 nan 8.150 nan 0.000 1.274 69 K N 0.398 120.687 120.400 -0.185 0.000 3.157 69 K HA 0.712 5.032 4.320 0.000 0.000 0.173 69 K C -0.833 175.689 176.600 -0.130 0.000 1.127 69 K CA 0.741 56.933 56.287 -0.157 0.000 0.849 69 K CB 0.848 33.286 32.500 -0.104 0.000 1.038 69 K HN 1.247 nan 8.250 nan 0.000 0.603 70 A N -0.815 121.906 122.820 -0.164 0.000 2.544 70 A HA 0.811 5.131 4.320 0.000 0.000 0.291 70 A C -0.515 176.999 177.584 -0.117 0.000 1.055 70 A CA -0.163 51.803 52.037 -0.118 0.000 0.651 70 A CB 0.996 19.930 19.000 -0.111 0.000 1.296 70 A HN 0.353 nan 8.150 nan 0.000 0.431 71 G N -1.222 107.580 108.800 0.004 0.000 3.340 71 G HA2 0.754 4.714 3.960 0.000 0.000 0.176 71 G HA3 0.754 4.714 3.960 0.000 0.000 0.176 71 G C 0.566 175.677 174.900 0.352 0.000 1.103 71 G CA 0.308 45.519 45.100 0.185 0.000 0.779 71 G HN 2.308 nan 8.290 nan 0.000 0.673 72 V N -0.903 119.143 119.914 0.220 0.000 3.914 72 V HA 0.083 4.203 4.120 0.000 0.000 0.544 72 V C 0.700 176.864 176.094 0.116 0.000 0.973 72 V CA 0.609 62.985 62.300 0.127 0.000 2.144 72 V CB -0.454 31.416 31.823 0.079 0.000 2.448 72 V HN 2.218 nan 8.190 nan 0.000 0.526 73 A N 4.259 127.104 122.820 0.042 0.000 2.310 73 A HA 0.869 5.189 4.320 0.000 0.000 0.299 73 A C -2.595 175.029 177.584 0.067 0.000 1.147 73 A CA -0.970 51.074 52.037 0.013 0.000 0.818 73 A CB 1.328 20.323 19.000 -0.009 0.000 1.096 73 A HN 0.730 nan 8.150 nan 0.000 0.495 74 P HA 0.619 nan 4.420 nan 0.000 0.302 74 P C 0.085 177.439 177.300 0.091 0.000 1.364 74 P CA -0.436 62.729 63.100 0.108 0.000 1.045 74 P CB 2.516 34.302 31.700 0.145 0.000 1.368 75 T N -0.831 113.793 114.554 0.117 0.000 3.234 75 T HA 0.192 4.542 4.350 0.000 0.000 0.235 75 T C 0.759 175.501 174.700 0.070 0.000 0.971 75 T CA 0.412 62.574 62.100 0.104 0.000 1.292 75 T CB 0.001 68.969 68.868 0.165 0.000 0.994 75 T HN 0.192 nan 8.240 nan 0.000 0.412 76 R N -0.364 120.177 120.500 0.067 0.000 2.867 76 R HA 0.700 5.040 4.340 0.000 0.000 0.227 76 R C -0.000 176.326 176.300 0.044 0.000 1.372 76 R CA -0.360 55.760 56.100 0.033 0.000 1.083 76 R CB 0.793 31.089 30.300 -0.006 0.000 1.596 76 R HN 0.165 nan 8.270 nan 0.000 0.522 77 I N -0.855 119.733 120.570 0.029 0.000 4.199 77 I HA 0.301 4.471 4.170 0.000 0.000 0.258 77 I C -0.561 175.571 176.117 0.025 0.000 0.703 77 I CA -0.670 60.650 61.300 0.033 0.000 2.772 77 I CB -0.096 37.921 38.000 0.029 0.000 1.497 77 I HN 0.347 nan 8.210 nan 0.000 0.518 78 L N 0.131 121.366 121.223 0.020 0.000 0.595 78 L HA -0.174 4.166 4.340 0.000 0.000 0.356 78 L C -0.364 176.521 176.870 0.025 0.000 0.981 78 L CA 0.889 55.740 54.840 0.019 0.000 1.223 78 L CB -0.545 41.522 42.059 0.012 0.000 0.042 78 L HN 0.521 nan 8.230 nan 0.000 0.093 79 R N -0.434 120.084 120.500 0.031 0.000 2.947 79 R HA 0.750 5.090 4.340 0.000 0.000 0.253 79 R C -0.291 176.042 176.300 0.054 0.000 1.208 79 R CA -0.980 55.143 56.100 0.039 0.000 1.012 79 R CB 1.688 32.014 30.300 0.043 0.000 1.267 79 R HN 0.618 nan 8.270 nan 0.000 0.473 80 E N -0.293 119.950 120.200 0.072 0.000 3.980 80 E HA 0.446 4.796 4.350 0.000 0.000 0.275 80 E C -0.688 176.056 176.600 0.239 0.000 0.939 80 E CA -0.198 56.263 56.400 0.101 0.000 1.170 80 E CB 0.579 30.315 29.700 0.060 0.000 2.606 80 E HN 0.171 nan 8.360 nan 0.000 0.510 81 F N -0.570 119.355 119.950 -0.041 0.000 3.630 81 F HA 0.315 4.842 4.527 0.000 0.000 0.329 81 F C -0.372 175.390 175.800 -0.063 0.000 1.149 81 F CA -0.643 57.331 58.000 -0.044 0.000 0.876 81 F CB 0.553 39.522 39.000 -0.052 0.000 1.619 81 F HN -0.094 nan 8.300 nan 0.000 0.515 82 R N 1.184 121.574 120.500 -0.183 0.000 2.738 82 R HA 0.558 4.898 4.340 0.000 0.000 0.275 82 R C -0.386 175.775 176.300 -0.232 0.000 1.121 82 R CA 0.818 56.756 56.100 -0.271 0.000 1.207 82 R CB 0.438 30.515 30.300 -0.370 0.000 1.141 82 R HN 1.107 nan 8.270 nan 0.000 0.571 83 G N 0.495 108.967 108.800 -0.548 0.000 2.355 83 G HA2 0.061 4.021 3.960 0.000 0.000 0.619 83 G HA3 0.061 4.021 3.960 0.000 0.000 0.619 83 G C -1.651 172.871 174.900 -0.629 0.000 1.337 83 G CA -0.874 43.931 45.100 -0.491 0.000 0.993 83 G HN 0.355 nan 8.290 nan 0.000 0.599 84 F N 0.345 120.268 119.950 -0.045 0.000 2.495 84 F HA 0.900 5.427 4.527 0.000 0.000 0.327 84 F C 0.661 176.460 175.800 -0.001 0.000 1.103 84 F CA 0.026 58.026 58.000 0.001 0.000 0.949 84 F CB 2.434 41.436 39.000 0.002 0.000 1.142 84 F HN 1.300 nan 8.300 nan 0.000 0.457 85 A N 2.703 125.626 122.820 0.170 0.000 2.599 85 A HA 0.753 5.073 4.320 0.000 0.000 0.294 85 A C -2.786 174.848 177.584 0.082 0.000 1.055 85 A CA -1.297 50.799 52.037 0.097 0.000 0.683 85 A CB 0.228 19.252 19.000 0.040 0.000 1.278 85 A HN 0.527 nan 8.150 nan 0.000 0.412 86 P HA 0.308 nan 4.420 nan 0.000 0.286 86 P C -0.613 176.712 177.300 0.041 0.000 1.278 86 P CA 0.081 63.214 63.100 0.054 0.000 0.785 86 P CB 0.343 32.072 31.700 0.049 0.000 1.269 87 D N -1.438 118.981 120.400 0.031 0.000 2.755 87 D HA 0.253 4.893 4.640 0.000 0.000 0.257 87 D C 0.978 177.288 176.300 0.017 0.000 1.291 87 D CA 0.029 54.041 54.000 0.020 0.000 0.836 87 D CB -0.075 40.733 40.800 0.013 0.000 1.059 87 D HN 0.348 nan 8.370 nan 0.000 0.486 88 G N 0.562 109.376 108.800 0.024 0.000 3.372 88 G HA2 0.304 4.264 3.960 0.000 0.000 0.178 88 G HA3 0.304 4.264 3.960 0.000 0.000 0.178 88 G C 0.023 174.938 174.900 0.025 0.000 1.817 88 G CA -0.222 44.893 45.100 0.024 0.000 0.996 88 G HN 0.288 nan 8.290 nan 0.000 0.559 89 D N -1.882 118.537 120.400 0.032 0.000 2.553 89 D HA 0.558 5.198 4.640 0.000 0.000 0.249 89 D C -0.725 175.600 176.300 0.041 0.000 1.062 89 D CA -0.626 53.395 54.000 0.035 0.000 1.085 89 D CB 1.336 42.157 40.800 0.035 0.000 1.350 89 D HN 0.196 nan 8.370 nan 0.000 0.575 90 S N -0.683 115.044 115.700 0.045 0.000 2.545 90 S HA 0.581 5.051 4.470 0.000 0.000 0.275 90 S C -0.648 173.989 174.600 0.062 0.000 1.299 90 S CA -0.588 57.640 58.200 0.047 0.000 1.048 90 S CB 0.651 63.883 63.200 0.053 0.000 0.938 90 S HN 0.580 nan 8.310 nan 0.000 0.496 91 V N 3.764 123.722 119.914 0.075 0.000 2.885 91 V HA 0.203 4.323 4.120 0.000 0.000 0.254 91 V C -0.410 175.791 176.094 0.178 0.000 1.772 91 V CA -0.797 61.566 62.300 0.105 0.000 0.915 91 V CB 1.821 33.702 31.823 0.097 0.000 1.342 91 V HN 0.956 nan 8.190 nan 0.000 0.459 92 N N 3.737 122.558 118.700 0.202 0.000 2.461 92 N HA 0.001 4.741 4.740 0.000 0.000 0.188 92 N C 0.375 176.065 175.510 0.300 0.000 1.134 92 N CA 1.138 54.410 53.050 0.370 0.000 0.878 92 N CB 0.611 39.239 38.487 0.235 0.000 0.972 92 N HN 0.585 nan 8.380 nan 0.000 0.456 93 V N 0.231 120.261 119.914 0.192 0.000 3.039 93 V HA 0.157 4.277 4.120 0.000 0.000 0.369 93 V C 0.578 176.745 176.094 0.122 0.000 1.344 93 V CA -0.463 61.878 62.300 0.068 0.000 1.270 93 V CB -0.377 31.467 31.823 0.035 0.000 1.284 93 V HN 0.123 nan 8.190 nan 0.000 0.518 94 D N 1.194 121.793 120.400 0.333 0.000 2.430 94 D HA 0.258 4.898 4.640 0.000 0.000 0.285 94 D C 0.506 176.995 176.300 0.316 0.000 1.210 94 D CA -0.238 53.946 54.000 0.308 0.000 1.080 94 D CB 0.934 41.920 40.800 0.311 0.000 1.134 94 D HN 0.244 nan 8.370 nan 0.000 0.562 95 I N 0.422 121.185 120.570 0.322 0.000 2.260 95 I HA 0.239 4.409 4.170 0.000 0.000 0.297 95 I C -0.585 175.774 176.117 0.403 0.000 1.143 95 I CA -0.272 61.175 61.300 0.244 0.000 1.271 95 I CB -0.969 37.117 38.000 0.145 0.000 1.461 95 I HN 0.379 nan 8.210 nan 0.000 0.530 96 F N 3.741 123.702 119.950 0.018 0.000 3.282 96 F HA 0.625 5.152 4.527 0.000 0.000 0.313 96 F C 0.072 175.881 175.800 0.015 0.000 1.217 96 F CA -0.396 57.615 58.000 0.018 0.000 0.737 96 F CB -1.353 37.660 39.000 0.021 0.000 1.813 96 F HN 0.873 nan 8.300 nan 0.000 0.462 97 A N 0.531 123.126 122.820 -0.375 0.000 6.506 97 A HA 0.149 4.469 4.320 0.000 0.000 0.234 97 A C -0.109 177.117 177.584 -0.597 0.000 2.257 97 A CA 0.848 52.668 52.037 -0.362 0.000 0.695 97 A CB -1.140 17.755 19.000 -0.175 0.000 0.929 97 A HN 0.640 nan 8.150 nan 0.000 0.364 98 E N -0.203 119.801 120.200 -0.327 0.000 2.249 98 E HA 0.557 4.907 4.350 0.000 0.000 0.263 98 E C 0.404 176.913 176.600 -0.152 0.000 0.950 98 E CA 0.292 56.534 56.400 -0.263 0.000 0.827 98 E CB 1.267 30.877 29.700 -0.150 0.000 1.220 98 E HN 2.612 nan 8.360 nan 0.000 0.411 99 G N 1.848 110.594 108.800 -0.089 0.000 2.734 99 G HA2 -0.159 3.801 3.960 0.000 0.000 0.277 99 G HA3 -0.159 3.801 3.960 0.000 0.000 0.277 99 G C -0.719 174.180 174.900 -0.002 0.000 1.099 99 G CA -0.111 44.970 45.100 -0.031 0.000 1.218 99 G HN 0.261 nan 8.290 nan 0.000 0.554 100 E N -0.347 119.874 120.200 0.035 0.000 2.317 100 E HA 0.627 4.977 4.350 0.000 0.000 0.270 100 E C -0.047 176.593 176.600 0.067 0.000 0.885 100 E CA -1.078 55.377 56.400 0.091 0.000 0.760 100 E CB 1.126 30.963 29.700 0.229 0.000 1.227 100 E HN 0.111 nan 8.360 nan 0.000 0.434 101 K N 2.263 122.695 120.400 0.054 0.000 2.737 101 K HA 0.215 4.535 4.320 0.000 0.000 0.251 101 K C -0.169 176.446 176.600 0.025 0.000 1.280 101 K CA -0.125 56.178 56.287 0.027 0.000 1.219 101 K CB -0.471 32.040 32.500 0.018 0.000 1.587 101 K HN 0.373 nan 8.250 nan 0.000 0.279 102 I N 0.952 121.543 120.570 0.034 0.000 3.161 102 I HA -0.055 4.115 4.170 0.000 0.000 0.284 102 I C 0.172 176.289 176.117 -0.000 0.000 1.252 102 I CA 0.516 61.829 61.300 0.022 0.000 1.374 102 I CB 0.210 38.230 38.000 0.033 0.000 1.359 102 I HN 0.394 nan 8.210 nan 0.000 0.606 103 D N 3.440 123.833 120.400 -0.011 0.000 2.358 103 D HA 0.480 5.120 4.640 0.000 0.000 0.253 103 D C -0.009 176.276 176.300 -0.023 0.000 1.288 103 D CA -0.288 53.700 54.000 -0.020 0.000 0.950 103 D CB 1.674 42.458 40.800 -0.026 0.000 1.197 103 D HN 0.610 nan 8.370 nan 0.000 0.550 104 A N 1.797 124.605 122.820 -0.020 0.000 2.262 104 A HA 0.738 5.058 4.320 0.000 0.000 0.273 104 A C 0.359 177.928 177.584 -0.025 0.000 1.202 104 A CA 0.110 52.135 52.037 -0.021 0.000 0.811 104 A CB 0.532 19.522 19.000 -0.017 0.000 1.159 104 A HN 0.397 nan 8.150 nan 0.000 0.505 105 T N -1.558 112.982 114.554 -0.023 0.000 2.942 105 T HA 0.614 4.964 4.350 0.000 0.000 0.327 105 T C -0.221 174.467 174.700 -0.021 0.000 1.360 105 T CA 0.091 62.177 62.100 -0.024 0.000 1.055 105 T CB 1.860 70.711 68.868 -0.027 0.000 1.261 105 T HN 1.391 nan 8.240 nan 0.000 0.485 106 G N 0.219 109.008 108.800 -0.017 0.000 2.658 106 G HA2 0.652 4.612 3.960 0.000 0.000 0.292 106 G HA3 0.652 4.612 3.960 0.000 0.000 0.292 106 G C 0.542 175.436 174.900 -0.010 0.000 1.320 106 G CA -0.090 45.001 45.100 -0.015 0.000 0.933 106 G HN 0.823 nan 8.290 nan 0.000 0.476 107 T N -1.801 112.748 114.554 -0.008 0.000 3.397 107 T HA 0.492 4.842 4.350 0.000 0.000 0.197 107 T C 1.457 176.162 174.700 0.008 0.000 0.837 107 T CA 1.470 63.570 62.100 0.001 0.000 2.001 107 T CB -0.436 68.432 68.868 -0.000 0.000 1.845 107 T HN 1.267 nan 8.240 nan 0.000 0.444 108 S N -0.513 115.191 115.700 0.006 0.000 3.923 108 S HA 0.633 5.103 4.470 0.000 0.000 0.280 108 S C -0.199 174.399 174.600 -0.004 0.000 1.070 108 S CA -0.930 57.273 58.200 0.006 0.000 1.300 108 S CB 1.187 64.396 63.200 0.015 0.000 1.322 108 S HN 0.387 nan 8.310 nan 0.000 0.762 109 K N 0.151 120.545 120.400 -0.010 0.000 2.603 109 K HA 0.297 4.617 4.320 0.000 0.000 0.202 109 K C 0.171 176.759 176.600 -0.019 0.000 1.279 109 K CA 0.588 56.867 56.287 -0.013 0.000 1.056 109 K CB 0.986 33.479 32.500 -0.010 0.000 1.062 109 K HN 1.284 nan 8.250 nan 0.000 0.606 110 G N 4.091 112.873 108.800 -0.029 0.000 2.540 110 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 110 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 110 G C 0.104 174.982 174.900 -0.038 0.000 0.993 110 G CA 0.853 45.932 45.100 -0.035 0.000 1.327 110 G HN 0.274 nan 8.290 nan 0.000 0.485 111 K N 1.120 121.484 120.400 -0.059 0.000 2.015 111 K HA 0.907 5.227 4.320 0.000 0.000 0.300 111 K C 0.590 177.146 176.600 -0.074 0.000 0.949 111 K CA 0.032 56.286 56.287 -0.055 0.000 0.836 111 K CB 0.669 33.139 32.500 -0.050 0.000 3.402 111 K HN 2.060 nan 8.250 nan 0.000 1.179 112 G N 0.971 109.722 108.800 -0.081 0.000 2.194 112 G HA2 0.172 4.132 3.960 0.000 0.000 0.178 112 G HA3 0.172 4.132 3.960 0.000 0.000 0.178 112 G C -0.423 174.451 174.900 -0.043 0.000 2.173 112 G CA 0.048 45.098 45.100 -0.084 0.000 1.042 112 G HN 0.902 nan 8.290 nan 0.000 0.588 113 T N -0.416 114.116 114.554 -0.036 0.000 1.855 113 T HA -0.174 4.176 4.350 0.000 0.000 0.593 113 T C 0.490 175.195 174.700 0.009 0.000 0.914 113 T CA 2.405 64.507 62.100 0.003 0.000 3.154 113 T CB -0.597 68.278 68.868 0.012 0.000 1.819 113 T HN 1.018 nan 8.240 nan 0.000 0.373 114 Q N 2.448 122.259 119.800 0.018 0.000 3.017 114 Q HA 0.782 5.122 4.340 0.000 0.000 0.299 114 Q C 0.840 176.863 176.000 0.038 0.000 1.046 114 Q CA -0.290 55.528 55.803 0.026 0.000 0.821 114 Q CB 0.953 29.706 28.738 0.026 0.000 1.481 114 Q HN 0.771 nan 8.270 nan 0.000 0.494 115 G N -0.609 108.218 108.800 0.046 0.000 2.527 115 G HA2 0.279 4.239 3.960 0.000 0.000 0.248 115 G HA3 0.279 4.239 3.960 0.000 0.000 0.248 115 G C 0.455 175.397 174.900 0.070 0.000 1.231 115 G CA -0.516 44.616 45.100 0.055 0.000 0.838 115 G HN 0.375 nan 8.290 nan 0.000 0.570 116 V N 2.625 122.583 119.914 0.073 0.000 3.026 116 V HA -0.196 3.924 4.120 0.000 0.000 0.265 116 V C 2.571 178.754 176.094 0.149 0.000 1.121 116 V CA 1.821 64.183 62.300 0.104 0.000 1.142 116 V CB -0.861 31.007 31.823 0.076 0.000 0.730 116 V HN 0.828 nan 8.190 nan 0.000 0.503 117 M N -0.203 119.465 119.600 0.113 0.000 2.279 117 M HA -0.139 4.341 4.480 0.000 0.000 0.264 117 M C 1.985 178.364 176.300 0.131 0.000 1.062 117 M CA 1.714 57.089 55.300 0.124 0.000 1.099 117 M CB -0.138 32.516 32.600 0.090 0.000 1.394 117 M HN 0.221 nan 8.290 nan 0.000 0.426 118 K N -0.189 120.275 120.400 0.107 0.000 2.242 118 K HA 0.001 4.321 4.320 0.000 0.000 0.200 118 K C 1.785 178.436 176.600 0.086 0.000 1.050 118 K CA 0.581 56.915 56.287 0.079 0.000 0.981 118 K CB -0.166 32.371 32.500 0.061 0.000 0.795 118 K HN 0.262 nan 8.250 nan 0.000 0.477 119 R N -0.312 120.264 120.500 0.127 0.000 2.323 119 R HA -0.033 4.307 4.340 0.000 0.000 0.198 119 R C 1.199 177.657 176.300 0.264 0.000 0.988 119 R CA 0.628 56.821 56.100 0.155 0.000 1.041 119 R CB 0.037 30.428 30.300 0.151 0.000 0.926 119 R HN 0.379 nan 8.270 nan 0.000 0.476 120 W N -0.995 120.333 121.300 0.048 0.000 2.199 120 W HA 0.115 4.775 4.660 0.000 0.000 0.264 120 W C -0.360 176.219 176.519 0.101 0.000 0.923 120 W CA 0.092 57.476 57.345 0.065 0.000 1.221 120 W CB 0.738 30.231 29.460 0.055 0.000 0.974 120 W HN 0.150 nan 8.180 nan 0.000 0.562 121 N N 0.354 119.035 118.700 -0.032 0.000 2.946 121 N HA -0.299 4.441 4.740 0.000 0.000 0.223 121 N C -0.119 175.455 175.510 0.106 0.000 0.850 121 N CA 2.046 55.072 53.050 -0.039 0.000 1.057 121 N CB -1.922 36.459 38.487 -0.176 0.000 1.020 121 N HN 0.350 nan 8.380 nan 0.000 0.616 122 F N 0.737 120.663 119.950 -0.040 0.000 2.482 122 F HA 0.556 5.083 4.527 0.000 0.000 0.331 122 F C 0.014 175.948 175.800 0.223 0.000 1.115 122 F CA -0.581 57.486 58.000 0.112 0.000 0.955 122 F CB 1.376 40.473 39.000 0.163 0.000 1.136 122 F HN -0.006 nan 8.300 nan 0.000 0.452 123 A N 5.007 127.840 122.820 0.022 0.000 2.959 123 A HA 0.434 4.754 4.320 0.000 0.000 0.280 123 A C 0.336 177.475 177.584 -0.741 0.000 0.953 123 A CA -0.190 51.671 52.037 -0.294 0.000 1.047 123 A CB -0.452 18.452 19.000 -0.160 0.000 1.147 123 A HN 0.919 nan 8.150 nan 0.000 0.489 124 G N -0.341 107.783 108.800 -1.127 0.000 2.562 124 G HA2 0.506 4.466 3.960 0.000 0.000 0.233 124 G HA3 0.506 4.466 3.960 0.000 0.000 0.233 124 G C 0.644 175.275 174.900 -0.449 0.000 1.266 124 G CA 0.557 45.204 45.100 -0.755 0.000 0.852 124 G HN 1.693 nan 8.290 nan 0.000 0.581 125 G N 1.865 110.644 108.800 -0.036 0.000 2.681 125 G HA2 0.221 4.181 3.960 0.000 0.000 0.232 125 G HA3 0.221 4.181 3.960 0.000 0.000 0.232 125 G C -2.576 172.470 174.900 0.243 0.000 3.566 125 G CA -0.889 44.216 45.100 0.008 0.000 0.726 125 G HN 0.650 nan 8.290 nan 0.000 0.465 126 P HA 0.352 nan 4.420 nan 0.000 0.260 126 P C 0.457 177.807 177.300 0.083 0.000 1.172 126 P CA 0.997 64.158 63.100 0.102 0.000 0.760 126 P CB 1.079 32.812 31.700 0.056 0.000 0.773 127 A N 2.670 125.518 122.820 0.047 0.000 3.106 127 A HA 0.208 4.528 4.320 0.000 0.000 0.227 127 A C 1.233 178.820 177.584 0.006 0.000 0.920 127 A CA -0.074 51.991 52.037 0.047 0.000 1.088 127 A CB -0.332 18.715 19.000 0.078 0.000 1.233 127 A HN 0.350 nan 8.150 nan 0.000 0.503 128 S N -0.052 115.647 115.700 -0.003 0.000 2.660 128 S HA 0.049 4.519 4.470 0.000 0.000 0.228 128 S C 0.162 174.845 174.600 0.138 0.000 0.966 128 S CA 0.619 58.817 58.200 -0.004 0.000 0.940 128 S CB -0.403 62.773 63.200 -0.039 0.000 0.773 128 S HN 0.703 nan 8.310 nan 0.000 0.535 129 H N -2.171 116.891 119.070 -0.014 0.000 3.128 129 H HA 0.504 5.060 4.556 0.000 0.000 0.336 129 H C 0.455 175.798 175.328 0.025 0.000 1.026 129 H CA 0.158 56.210 56.048 0.007 0.000 1.376 129 H CB 1.170 30.935 29.762 0.004 0.000 1.882 129 H HN 0.083 nan 8.280 nan 0.000 0.479 130 G N 1.995 110.702 108.800 -0.156 0.000 2.491 130 G HA2 -0.271 3.689 3.960 0.000 0.000 0.203 130 G HA3 -0.271 3.689 3.960 0.000 0.000 0.203 130 G C 0.789 175.688 174.900 -0.002 0.000 1.052 130 G CA 0.504 45.547 45.100 -0.094 0.000 0.675 130 G HN 1.523 nan 8.290 nan 0.000 0.504 131 S N -0.419 115.320 115.700 0.066 0.000 3.358 131 S HA -0.308 4.162 4.470 0.000 0.000 0.309 131 S C 1.771 176.468 174.600 0.162 0.000 1.247 131 S CA 2.487 60.789 58.200 0.171 0.000 0.961 131 S CB -0.981 62.362 63.200 0.238 0.000 1.074 131 S HN 0.978 nan 8.310 nan 0.000 0.625 132 K N 0.603 121.059 120.400 0.093 0.000 2.147 132 K HA 0.062 4.382 4.320 0.000 0.000 0.205 132 K C 0.621 177.282 176.600 0.102 0.000 1.049 132 K CA 1.231 57.562 56.287 0.072 0.000 0.936 132 K CB 0.034 32.559 32.500 0.041 0.000 0.722 132 K HN 0.549 nan 8.250 nan 0.000 0.446 133 K N -0.666 119.812 120.400 0.130 0.000 2.376 133 K HA 0.153 4.473 4.320 0.000 0.000 0.257 133 K C -0.853 175.898 176.600 0.252 0.000 0.939 133 K CA -0.418 55.962 56.287 0.155 0.000 0.809 133 K CB 1.452 34.008 32.500 0.092 0.000 1.121 133 K HN 0.092 nan 8.250 nan 0.000 0.425 134 W N 4.101 125.432 121.300 0.051 0.000 3.314 134 W HA -0.022 4.638 4.660 0.000 0.000 0.419 134 W C -0.020 176.589 176.519 0.150 0.000 1.021 134 W CA 0.460 57.852 57.345 0.078 0.000 1.935 134 W CB -0.217 29.274 29.460 0.052 0.000 1.008 134 W HN 1.047 nan 8.180 nan 0.000 0.803 135 H N -0.318 118.783 119.070 0.052 0.000 4.492 135 H HA -0.315 4.241 4.556 0.000 0.000 0.142 135 H C 1.652 177.003 175.328 0.037 0.000 0.772 135 H CA 2.299 58.342 56.048 -0.010 0.000 1.239 135 H CB -1.002 28.699 29.762 -0.102 0.000 0.868 135 H HN 0.167 nan 8.280 nan 0.000 0.450 136 R N 0.745 121.333 120.500 0.146 0.000 2.193 136 R HA 0.083 4.423 4.340 0.000 0.000 0.229 136 R C 0.448 176.758 176.300 0.017 0.000 1.110 136 R CA 1.317 57.480 56.100 0.106 0.000 0.988 136 R CB 0.133 30.546 30.300 0.190 0.000 0.871 136 R HN 0.342 nan 8.270 nan 0.000 0.458 137 R N -0.366 120.126 120.500 -0.012 0.000 2.428 137 R HA 0.180 4.520 4.340 0.000 0.000 0.294 137 R C -1.785 174.450 176.300 -0.109 0.000 1.000 137 R CA -1.764 54.312 56.100 -0.039 0.000 0.960 137 R CB 0.770 31.065 30.300 -0.009 0.000 1.076 137 R HN -0.046 nan 8.270 nan 0.000 0.475 138 P HA -0.046 nan 4.420 nan 0.000 0.215 138 P C 0.295 177.517 177.300 -0.131 0.000 1.157 138 P CA 1.018 64.031 63.100 -0.145 0.000 0.859 138 P CB 0.216 31.841 31.700 -0.125 0.000 0.786 139 G N -1.633 107.112 108.800 -0.091 0.000 2.725 139 G HA2 -0.041 3.919 3.960 0.000 0.000 0.220 139 G HA3 -0.041 3.919 3.960 0.000 0.000 0.220 139 G C 0.492 175.345 174.900 -0.078 0.000 1.357 139 G CA 0.242 45.299 45.100 -0.073 0.000 0.866 139 G HN 0.425 nan 8.290 nan 0.000 0.548 140 S N -1.199 114.462 115.700 -0.065 0.000 4.157 140 S HA -0.390 4.080 4.470 0.000 0.000 0.542 140 S C 1.922 176.480 174.600 -0.070 0.000 1.864 140 S CA 3.705 61.865 58.200 -0.066 0.000 4.245 140 S CB -1.851 61.303 63.200 -0.078 0.000 0.266 140 S HN 2.920 nan 8.310 nan 0.000 0.457 141 I N -0.929 119.590 120.570 -0.085 0.000 5.273 141 I HA -0.042 4.128 4.170 0.000 0.000 0.127 141 I C 0.292 176.357 176.117 -0.086 0.000 1.438 141 I CA 1.000 62.246 61.300 -0.089 0.000 2.623 141 I CB -2.406 35.547 38.000 -0.078 0.000 2.553 141 I HN 1.113 nan 8.210 nan 0.000 0.319 142 G N -0.215 108.535 108.800 -0.083 0.000 2.623 142 G HA2 0.664 4.624 3.960 0.000 0.000 0.290 142 G HA3 0.664 4.624 3.960 0.000 0.000 0.290 142 G C -1.008 173.847 174.900 -0.075 0.000 1.437 142 G CA -0.220 44.833 45.100 -0.080 0.000 0.798 142 G HN 0.312 nan 8.290 nan 0.000 0.488 143 Q N -1.066 118.691 119.800 -0.071 0.000 2.964 143 Q HA 0.398 4.738 4.340 0.000 0.000 0.209 143 Q C 1.028 177.000 176.000 -0.047 0.000 1.114 143 Q CA -0.529 55.237 55.803 -0.062 0.000 0.368 143 Q CB 0.544 29.239 28.738 -0.072 0.000 5.277 143 Q HN 0.552 nan 8.270 nan 0.000 0.295 144 R N 0.291 120.765 120.500 -0.044 0.000 2.471 144 R HA 0.403 4.743 4.340 0.000 0.000 0.113 144 R C 0.819 177.100 176.300 -0.032 0.000 1.392 144 R CA -0.437 55.643 56.100 -0.034 0.000 1.211 144 R CB -0.327 29.955 30.300 -0.030 0.000 1.102 144 R HN -0.013 nan 8.270 nan 0.000 0.430 145 K N 0.117 120.501 120.400 -0.028 0.000 2.438 145 K HA 0.228 4.548 4.320 0.000 0.000 0.206 145 K C -0.512 176.073 176.600 -0.024 0.000 1.081 145 K CA 0.082 56.354 56.287 -0.024 0.000 1.053 145 K CB 0.797 33.286 32.500 -0.019 0.000 0.908 145 K HN 0.492 nan 8.250 nan 0.000 0.556 146 T N 4.576 119.115 114.554 -0.026 0.000 2.759 146 T HA 0.065 4.415 4.350 0.000 0.000 0.273 146 T C -2.346 172.337 174.700 -0.027 0.000 0.938 146 T CA -0.475 61.611 62.100 -0.024 0.000 1.197 146 T CB 0.220 69.073 68.868 -0.026 0.000 0.887 146 T HN 0.292 nan 8.240 nan 0.000 0.540 147 P HA -0.192 nan 4.420 nan 0.000 0.299 147 P C 0.001 177.283 177.300 -0.029 0.000 1.970 147 P CA 1.088 64.176 63.100 -0.020 0.000 1.766 147 P CB -0.410 31.281 31.700 -0.015 0.000 0.236 148 G N -1.391 107.392 108.800 -0.028 0.000 2.308 148 G HA2 0.240 4.200 3.960 0.000 0.000 0.182 148 G HA3 0.240 4.200 3.960 0.000 0.000 0.182 148 G C -0.399 174.489 174.900 -0.020 0.000 1.488 148 G CA -0.065 45.012 45.100 -0.039 0.000 1.144 148 G HN 0.668 nan 8.290 nan 0.000 0.608 149 R N 2.106 122.602 120.500 -0.008 0.000 2.652 149 R HA 0.424 4.764 4.340 0.000 0.000 0.372 149 R C 1.492 177.813 176.300 0.036 0.000 1.104 149 R CA 0.371 56.483 56.100 0.020 0.000 1.072 149 R CB 0.128 30.452 30.300 0.041 0.000 1.367 149 R HN 1.067 nan 8.270 nan 0.000 0.577 150 V N -0.361 119.557 119.914 0.006 0.000 2.471 150 V HA -0.438 3.682 4.120 0.000 0.000 0.132 150 V C 0.607 176.771 176.094 0.116 0.000 0.451 150 V CA 1.900 64.212 62.300 0.020 0.000 1.274 150 V CB -2.934 28.903 31.823 0.023 0.000 1.494 150 V HN 0.668 nan 8.190 nan 0.000 1.012 151 Y N -1.219 119.070 120.300 -0.019 0.000 2.930 151 Y HA -0.468 4.082 4.550 0.000 0.000 0.460 151 Y C 1.460 177.351 175.900 -0.015 0.000 1.220 151 Y CA 1.223 59.312 58.100 -0.018 0.000 2.375 151 Y CB -0.580 37.865 38.460 -0.025 0.000 1.258 151 Y HN 0.319 nan 8.280 nan 0.000 0.628 152 K N 0.450 120.904 120.400 0.090 0.000 2.438 152 K HA 0.282 4.602 4.320 0.000 0.000 0.206 152 K C 0.593 177.194 176.600 0.003 0.000 1.081 152 K CA 0.690 56.984 56.287 0.011 0.000 1.053 152 K CB 0.437 32.908 32.500 -0.049 0.000 0.908 152 K HN 0.561 nan 8.250 nan 0.000 0.556 153 G N 0.730 109.553 108.800 0.037 0.000 3.152 153 G HA2 -0.016 3.944 3.960 0.000 0.000 0.157 153 G HA3 -0.016 3.944 3.960 0.000 0.000 0.157 153 G C -0.807 174.124 174.900 0.051 0.000 1.786 153 G CA -0.180 44.941 45.100 0.035 0.000 1.055 153 G HN 0.281 nan 8.290 nan 0.000 0.528 154 K N -0.846 119.584 120.400 0.050 0.000 5.728 154 K HA -0.176 4.144 4.320 0.000 0.000 0.427 154 K C -0.159 176.460 176.600 0.032 0.000 1.056 154 K CA 0.083 56.388 56.287 0.030 0.000 1.274 154 K CB -0.403 32.117 32.500 0.033 0.000 1.831 154 K HN 0.295 nan 8.250 nan 0.000 0.384 155 R N 3.454 123.977 120.500 0.038 0.000 4.624 155 R HA 0.156 4.496 4.340 0.000 0.000 0.214 155 R C 1.050 177.383 176.300 0.055 0.000 2.026 155 R CA 0.110 56.244 56.100 0.057 0.000 1.676 155 R CB -0.078 30.276 30.300 0.090 0.000 1.291 155 R HN 0.468 nan 8.270 nan 0.000 0.739 156 M N -0.004 119.620 119.600 0.040 0.000 2.081 156 M HA 0.109 4.589 4.480 0.000 0.000 0.259 156 M C 0.434 176.760 176.300 0.042 0.000 1.274 156 M CA 0.282 55.603 55.300 0.036 0.000 1.103 156 M CB 0.401 33.016 32.600 0.026 0.000 1.349 156 M HN 0.391 nan 8.290 nan 0.000 0.435 157 A N 0.270 123.112 122.820 0.038 0.000 2.475 157 A HA 0.459 4.779 4.320 0.000 0.000 0.239 157 A C 0.592 178.203 177.584 0.045 0.000 1.087 157 A CA 0.472 52.533 52.037 0.039 0.000 0.779 157 A CB -0.180 18.838 19.000 0.030 0.000 1.036 157 A HN 1.026 nan 8.150 nan 0.000 0.506 158 G N -0.642 108.190 108.800 0.054 0.000 3.206 158 G HA2 0.367 4.327 3.960 0.000 0.000 0.111 158 G HA3 0.367 4.327 3.960 0.000 0.000 0.111 158 G C -0.443 174.531 174.900 0.124 0.000 1.043 158 G CA 0.546 45.693 45.100 0.078 0.000 1.273 158 G HN 1.406 nan 8.290 nan 0.000 0.502 159 H N 0.344 119.422 119.070 0.014 0.000 3.154 159 H HA 0.402 4.958 4.556 0.000 0.000 0.330 159 H C 0.611 175.948 175.328 0.013 0.000 1.033 159 H CA -0.041 56.014 56.048 0.011 0.000 1.393 159 H CB 1.331 31.098 29.762 0.008 0.000 1.951 159 H HN 0.399 nan 8.280 nan 0.000 0.466 160 M N 3.235 122.893 119.600 0.096 0.000 2.226 160 M HA 0.149 4.629 4.480 0.000 0.000 0.261 160 M C 0.233 176.624 176.300 0.152 0.000 1.095 160 M CA 2.342 57.704 55.300 0.103 0.000 1.100 160 M CB -0.003 32.606 32.600 0.015 0.000 1.240 160 M HN 0.826 nan 8.290 nan 0.000 0.444 161 G N 0.554 109.435 108.800 0.136 0.000 3.532 161 G HA2 0.244 4.204 3.960 0.000 0.000 0.272 161 G HA3 0.244 4.204 3.960 0.000 0.000 0.272 161 G C -0.403 174.546 174.900 0.081 0.000 3.843 161 G CA -0.516 44.650 45.100 0.109 0.000 0.482 161 G HN 0.538 nan 8.290 nan 0.000 0.274 162 M N 0.812 120.479 119.600 0.111 0.000 2.659 162 M HA 0.239 4.719 4.480 0.000 0.000 0.243 162 M C 1.123 177.446 176.300 0.038 0.000 1.111 162 M CA 0.517 55.859 55.300 0.070 0.000 1.070 162 M CB -0.022 32.634 32.600 0.094 0.000 1.525 162 M HN 0.539 nan 8.290 nan 0.000 0.517 163 E N 1.476 121.697 120.200 0.036 0.000 2.447 163 E HA -0.015 4.335 4.350 0.000 0.000 0.259 163 E C -0.284 176.319 176.600 0.006 0.000 1.196 163 E CA -0.090 56.318 56.400 0.014 0.000 0.995 163 E CB 0.403 30.110 29.700 0.012 0.000 0.974 163 E HN 0.201 nan 8.360 nan 0.000 0.465 164 R N 1.149 121.647 120.500 -0.004 0.000 2.347 164 R HA 0.021 4.361 4.340 0.000 0.000 0.304 164 R C 0.709 177.002 176.300 -0.011 0.000 1.072 164 R CA -0.032 56.061 56.100 -0.011 0.000 0.980 164 R CB 0.085 30.373 30.300 -0.019 0.000 0.986 164 R HN 0.496 nan 8.270 nan 0.000 0.448 165 V N -0.939 118.968 119.914 -0.013 0.000 3.471 165 V HA 0.032 4.152 4.120 0.000 0.000 0.258 165 V C 0.856 176.938 176.094 -0.019 0.000 1.192 165 V CA 0.376 62.669 62.300 -0.013 0.000 1.116 165 V CB -0.498 31.318 31.823 -0.011 0.000 0.792 165 V HN 0.900 nan 8.190 nan 0.000 0.459 166 T N 0.400 114.940 114.554 -0.024 0.000 2.286 166 T HA -0.232 4.118 4.350 0.000 0.000 0.529 166 T C 0.657 175.342 174.700 -0.026 0.000 0.839 166 T CA 0.916 62.998 62.100 -0.029 0.000 2.802 166 T CB -1.013 67.833 68.868 -0.037 0.000 1.699 166 T HN 0.958 nan 8.240 nan 0.000 0.428 167 V N 4.543 124.443 119.914 -0.025 0.000 2.913 167 V HA 0.001 4.121 4.120 0.000 0.000 0.260 167 V C 1.601 177.681 176.094 -0.024 0.000 1.098 167 V CA 2.460 64.746 62.300 -0.023 0.000 1.121 167 V CB -0.909 30.901 31.823 -0.023 0.000 0.714 167 V HN 1.181 nan 8.190 nan 0.000 0.487 168 Q N -0.419 119.366 119.800 -0.025 0.000 0.779 168 Q HA -0.328 4.012 4.340 0.000 0.000 0.325 168 Q C 0.383 176.370 176.000 -0.021 0.000 1.064 168 Q CA 1.089 56.877 55.803 -0.024 0.000 0.456 168 Q CB -1.094 27.631 28.738 -0.022 0.000 5.212 168 Q HN 0.744 nan 8.270 nan 0.000 0.389 169 N N 0.513 119.201 118.700 -0.019 0.000 2.036 169 N HA -0.005 4.735 4.740 0.000 0.000 0.288 169 N C -1.018 174.477 175.510 -0.025 0.000 1.293 169 N CA 0.502 53.541 53.050 -0.018 0.000 0.808 169 N CB 0.045 38.522 38.487 -0.016 0.000 1.040 169 N HN 0.292 nan 8.380 nan 0.000 0.489 170 L N 2.615 123.821 121.223 -0.027 0.000 2.635 170 L HA 0.068 4.408 4.340 0.000 0.000 0.251 170 L C -0.589 176.254 176.870 -0.045 0.000 1.056 170 L CA -0.573 54.243 54.840 -0.040 0.000 0.936 170 L CB 1.197 43.235 42.059 -0.035 0.000 1.162 170 L HN 0.624 nan 8.230 nan 0.000 0.481 171 E N 0.895 121.057 120.200 -0.064 0.000 2.537 171 E HA 0.019 4.369 4.350 0.000 0.000 0.269 171 E C -0.492 176.060 176.600 -0.080 0.000 1.038 171 E CA 0.591 56.946 56.400 -0.074 0.000 0.977 171 E CB 1.025 30.654 29.700 -0.118 0.000 0.973 171 E HN 0.243 nan 8.360 nan 0.000 0.456 172 V N 4.304 124.182 119.914 -0.061 0.000 2.863 172 V HA 0.235 4.355 4.120 0.000 0.000 0.307 172 V C 0.694 176.740 176.094 -0.081 0.000 1.061 172 V CA -0.337 61.933 62.300 -0.050 0.000 1.024 172 V CB 1.690 33.503 31.823 -0.016 0.000 1.049 172 V HN 0.646 nan 8.190 nan 0.000 0.471 173 V N 3.248 123.122 119.914 -0.066 0.000 2.790 173 V HA 0.354 4.474 4.120 0.000 0.000 0.204 173 V C 0.489 176.573 176.094 -0.017 0.000 1.189 173 V CA 0.500 62.760 62.300 -0.067 0.000 1.268 173 V CB -0.099 31.692 31.823 -0.054 0.000 0.913 173 V HN 0.933 nan 8.190 nan 0.000 0.502 174 E N -0.751 119.447 120.200 -0.003 0.000 2.356 174 E HA 0.411 4.761 4.350 0.000 0.000 0.275 174 E C -1.936 174.666 176.600 0.004 0.000 0.904 174 E CA -0.673 55.733 56.400 0.010 0.000 0.757 174 E CB 2.094 31.809 29.700 0.026 0.000 1.232 174 E HN 0.219 nan 8.360 nan 0.000 0.442 175 I N 3.652 124.222 120.570 -0.001 0.000 2.330 175 I HA 0.415 4.585 4.170 0.000 0.000 0.289 175 I C 0.314 176.432 176.117 0.001 0.000 1.001 175 I CA -0.228 61.071 61.300 -0.003 0.000 1.193 175 I CB 0.972 38.962 38.000 -0.018 0.000 1.345 175 I HN 0.569 nan 8.210 nan 0.000 0.461 176 R N 3.444 123.947 120.500 0.006 0.000 2.943 176 R HA 0.825 5.165 4.340 0.000 0.000 0.246 176 R C -0.247 176.056 176.300 0.006 0.000 1.201 176 R CA -0.638 55.467 56.100 0.007 0.000 1.056 176 R CB 1.841 32.147 30.300 0.010 0.000 1.243 176 R HN 0.686 nan 8.270 nan 0.000 0.498 177 A N 0.157 122.981 122.820 0.006 0.000 2.466 177 A HA 0.509 4.829 4.320 0.000 0.000 0.238 177 A C 0.140 177.729 177.584 0.008 0.000 1.074 177 A CA 0.876 52.916 52.037 0.006 0.000 0.774 177 A CB -0.147 18.856 19.000 0.005 0.000 1.015 177 A HN 0.929 nan 8.150 nan 0.000 0.498 178 G N 0.044 108.848 108.800 0.008 0.000 2.334 178 G HA2 0.277 4.237 3.960 0.000 0.000 0.566 178 G HA3 0.277 4.237 3.960 0.000 0.000 0.566 178 G C -0.579 174.328 174.900 0.011 0.000 1.413 178 G CA -0.190 44.915 45.100 0.009 0.000 0.993 178 G HN 0.965 nan 8.290 nan 0.000 0.642 179 E N 1.665 121.871 120.200 0.010 0.000 2.467 179 E HA 0.306 4.656 4.350 0.000 0.000 0.321 179 E C 0.620 177.231 176.600 0.018 0.000 1.388 179 E CA 0.297 56.704 56.400 0.012 0.000 1.508 179 E CB -0.953 28.750 29.700 0.005 0.000 1.250 179 E HN 0.618 nan 8.360 nan 0.000 0.500 180 N N 1.141 119.855 118.700 0.023 0.000 4.119 180 N HA -0.209 4.531 4.740 0.000 0.000 0.319 180 N C -0.406 175.122 175.510 0.030 0.000 2.191 180 N CA 0.961 54.030 53.050 0.031 0.000 2.993 180 N CB -0.687 37.825 38.487 0.042 0.000 0.292 180 N HN 0.322 nan 8.380 nan 0.000 0.761 181 L N 1.506 122.747 121.223 0.030 0.000 3.223 181 L HA 0.522 4.862 4.340 0.000 0.000 0.168 181 L C 0.381 177.271 176.870 0.033 0.000 1.239 181 L CA -0.318 54.539 54.840 0.028 0.000 0.856 181 L CB 0.070 42.141 42.059 0.020 0.000 1.415 181 L HN 0.725 nan 8.230 nan 0.000 0.562 182 I N 1.074 121.661 120.570 0.028 0.000 8.362 182 I HA -0.230 3.940 4.170 0.000 0.000 0.126 182 I C -1.516 174.612 176.117 0.018 0.000 1.855 182 I CA -0.066 61.252 61.300 0.029 0.000 2.037 182 I CB -0.658 37.369 38.000 0.045 0.000 3.817 182 I HN 0.083 nan 8.210 nan 0.000 0.169 183 L N 6.910 128.137 121.223 0.007 0.000 2.397 183 L HA 0.975 5.315 4.340 0.000 0.000 0.251 183 L C 0.018 176.875 176.870 -0.021 0.000 1.064 183 L CA -0.553 54.283 54.840 -0.007 0.000 0.859 183 L CB 1.768 43.819 42.059 -0.013 0.000 1.468 183 L HN 0.523 nan 8.230 nan 0.000 0.411 184 V N -2.623 117.269 119.914 -0.037 0.000 3.065 184 V HA 0.703 4.823 4.120 0.000 0.000 0.312 184 V C -1.430 174.614 176.094 -0.084 0.000 1.412 184 V CA -0.895 61.372 62.300 -0.055 0.000 1.039 184 V CB 2.019 33.819 31.823 -0.039 0.000 1.077 184 V HN 0.695 nan 8.190 nan 0.000 0.473 185 K N 0.199 120.540 120.400 -0.099 0.000 2.740 185 K HA 0.619 4.939 4.320 0.000 0.000 0.246 185 K C -0.469 176.073 176.600 -0.096 0.000 1.021 185 K CA 0.316 56.529 56.287 -0.123 0.000 1.021 185 K CB 0.988 33.363 32.500 -0.210 0.000 1.233 185 K HN 2.045 nan 8.250 nan 0.000 0.497 186 G N 2.862 111.621 108.800 -0.070 0.000 2.423 186 G HA2 0.320 4.280 3.960 0.000 0.000 0.234 186 G HA3 0.320 4.280 3.960 0.000 0.000 0.234 186 G C 0.364 175.241 174.900 -0.040 0.000 2.480 186 G CA -0.118 44.950 45.100 -0.054 0.000 0.953 186 G HN 1.104 nan 8.290 nan 0.000 0.575 187 A N 0.170 122.969 122.820 -0.034 0.000 1.345 187 A HA -0.027 4.293 4.320 0.000 0.000 0.222 187 A C 1.493 179.063 177.584 -0.024 0.000 0.343 187 A CA 2.004 54.025 52.037 -0.026 0.000 1.095 187 A CB -1.669 17.316 19.000 -0.025 0.000 1.469 187 A HN 2.692 nan 8.150 nan 0.000 0.722 188 I N -0.737 119.818 120.570 -0.025 0.000 8.900 188 I HA -0.119 4.051 4.170 0.000 0.000 0.126 188 I C -1.238 174.869 176.117 -0.018 0.000 1.856 188 I CA 0.954 62.241 61.300 -0.021 0.000 2.051 188 I CB -0.368 37.621 38.000 -0.019 0.000 3.903 188 I HN 0.733 nan 8.210 nan 0.000 0.173 189 P HA 0.537 nan 4.420 nan 0.000 0.323 189 P C -0.046 177.245 177.300 -0.016 0.000 1.309 189 P CA 0.609 63.699 63.100 -0.016 0.000 0.739 189 P CB 0.560 32.251 31.700 -0.016 0.000 1.454 190 G N -1.060 107.731 108.800 -0.015 0.000 3.445 190 G HA2 0.123 4.082 3.960 0.000 0.000 0.634 190 G HA3 0.123 4.082 3.960 0.000 0.000 0.634 190 G C 0.180 175.071 174.900 -0.015 0.000 0.909 190 G CA -0.295 44.795 45.100 -0.017 0.000 0.740 190 G HN 0.630 nan 8.290 nan 0.000 0.441 191 A N 3.037 125.849 122.820 -0.013 0.000 2.524 191 A HA 0.480 4.800 4.320 0.000 0.000 0.271 191 A C 1.438 179.016 177.584 -0.011 0.000 1.097 191 A CA 1.617 53.647 52.037 -0.011 0.000 0.791 191 A CB -0.586 18.408 19.000 -0.010 0.000 1.028 191 A HN 2.323 nan 8.150 nan 0.000 0.518 192 N N 1.377 120.072 118.700 -0.008 0.000 1.758 192 N HA -0.275 4.465 4.740 0.000 0.000 0.152 192 N C 0.998 176.504 175.510 -0.007 0.000 0.558 192 N CA 1.776 54.823 53.050 -0.005 0.000 1.229 192 N CB -1.326 37.159 38.487 -0.002 0.000 1.337 192 N HN 1.004 nan 8.380 nan 0.000 0.432 193 G N 0.959 109.755 108.800 -0.007 0.000 3.284 193 G HA2 0.447 4.407 3.960 0.000 0.000 0.251 193 G HA3 0.447 4.407 3.960 0.000 0.000 0.251 193 G C 0.663 175.540 174.900 -0.039 0.000 0.913 193 G CA 0.517 45.609 45.100 -0.013 0.000 1.947 193 G HN 0.748 nan 8.290 nan 0.000 0.635 194 G N -0.054 108.723 108.800 -0.038 0.000 2.597 194 G HA2 0.346 4.306 3.960 0.000 0.000 0.194 194 G HA3 0.346 4.306 3.960 0.000 0.000 0.194 194 G C 0.774 175.623 174.900 -0.085 0.000 1.625 194 G CA 0.345 45.415 45.100 -0.050 0.000 1.050 194 G HN 0.405 nan 8.290 nan 0.000 0.531 195 L N -3.030 118.147 121.223 -0.076 0.000 2.024 195 L HA 0.278 4.618 4.340 0.000 0.000 0.137 195 L C -0.380 176.454 176.870 -0.060 0.000 1.357 195 L CA -0.211 54.568 54.840 -0.101 0.000 1.059 195 L CB -0.038 41.959 42.059 -0.104 0.000 2.165 195 L HN 0.325 nan 8.230 nan 0.000 0.478 196 V N 1.090 120.978 119.914 -0.044 0.000 3.456 196 V HA -0.201 3.919 4.120 0.000 0.000 0.495 196 V C 0.910 176.989 176.094 -0.025 0.000 0.682 196 V CA 0.377 62.659 62.300 -0.030 0.000 2.042 196 V CB -0.759 31.050 31.823 -0.023 0.000 2.479 196 V HN 0.205 nan 8.190 nan 0.000 0.506 197 V N 4.611 124.511 119.914 -0.023 0.000 2.591 197 V HA 0.085 4.205 4.120 0.000 0.000 0.249 197 V C 0.963 177.045 176.094 -0.019 0.000 1.053 197 V CA 1.356 63.644 62.300 -0.019 0.000 1.068 197 V CB -0.480 31.330 31.823 -0.021 0.000 0.689 197 V HN 0.939 nan 8.190 nan 0.000 0.462 198 L N 0.052 121.262 121.223 -0.022 0.000 2.883 198 L HA -0.173 4.167 4.340 0.000 0.000 0.559 198 L C -0.246 176.605 176.870 -0.033 0.000 1.001 198 L CA 0.096 54.923 54.840 -0.021 0.000 1.291 198 L CB -0.563 41.490 42.059 -0.011 0.000 1.557 198 L HN 0.378 nan 8.230 nan 0.000 0.761 199 R N 2.170 122.647 120.500 -0.037 0.000 2.673 199 R HA 0.606 4.946 4.340 0.000 0.000 0.281 199 R C -0.266 176.007 176.300 -0.045 0.000 0.991 199 R CA -0.039 56.031 56.100 -0.051 0.000 0.896 199 R CB 2.127 32.386 30.300 -0.068 0.000 1.201 199 R HN 0.536 nan 8.270 nan 0.000 0.457 200 S N 2.142 117.811 115.700 -0.052 0.000 2.550 200 S HA 0.155 4.625 4.470 0.000 0.000 0.285 200 S C -0.024 174.558 174.600 -0.030 0.000 1.326 200 S CA 0.181 58.358 58.200 -0.038 0.000 1.037 200 S CB 0.167 63.341 63.200 -0.044 0.000 0.838 200 S HN 0.761 nan 8.310 nan 0.000 0.519 201 A N 3.199 126.012 122.820 -0.012 0.000 2.547 201 A HA 0.389 4.709 4.320 0.000 0.000 0.269 201 A C 0.526 178.099 177.584 -0.019 0.000 1.041 201 A CA 0.675 52.707 52.037 -0.009 0.000 0.855 201 A CB -1.263 17.740 19.000 0.006 0.000 0.934 201 A HN 1.423 nan 8.150 nan 0.000 0.521 202 A N 3.594 126.399 122.820 -0.025 0.000 2.340 202 A HA 0.696 5.016 4.320 0.000 0.000 0.297 202 A C 0.443 178.013 177.584 -0.023 0.000 1.195 202 A CA -0.580 51.438 52.037 -0.031 0.000 0.769 202 A CB 0.950 19.921 19.000 -0.048 0.000 1.163 202 A HN 0.836 nan 8.150 nan 0.000 0.472 203 K N 1.319 121.708 120.400 -0.017 0.000 2.611 203 K HA 0.515 4.835 4.320 0.000 0.000 0.209 203 K C 0.077 176.671 176.600 -0.010 0.000 1.658 203 K CA 0.457 56.737 56.287 -0.013 0.000 1.080 203 K CB 1.102 33.598 32.500 -0.008 0.000 1.430 203 K HN 1.910 nan 8.250 nan 0.000 0.596 204 A N 1.973 124.787 122.820 -0.009 0.000 2.429 204 A HA -0.130 4.190 4.320 0.000 0.000 0.684 204 A C 0.200 177.782 177.584 -0.003 0.000 0.143 204 A CA 0.579 52.612 52.037 -0.006 0.000 0.046 204 A CB -1.217 17.779 19.000 -0.007 0.000 3.961 204 A HN 0.243 nan 8.150 nan 0.000 0.546 205 S N 0.000 115.700 115.700 -0.000 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.201 58.200 0.002 0.000 1.107 205 S CB 0.000 63.202 63.200 0.004 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517