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 1vp0_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 -0.087 0.000 0.988 1 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 2 K N 1.585 121.870 120.400 -0.193 0.000 1.828 2 K HA 0.897 5.217 4.320 0.000 0.000 0.268 2 K C 0.765 177.290 176.600 -0.125 0.000 0.973 2 K CA 0.384 56.534 56.287 -0.228 0.000 1.093 2 K CB -0.442 31.748 32.500 -0.517 0.000 2.798 2 K HN 0.314 nan 8.250 nan 0.000 1.015 3 G N 0.676 109.412 108.800 -0.107 0.000 3.014 3 G HA2 0.143 4.103 3.960 0.000 0.000 0.239 3 G HA3 0.143 4.103 3.960 0.000 0.000 0.239 3 G C -0.524 174.369 174.900 -0.012 0.000 1.249 3 G CA 0.396 45.480 45.100 -0.027 0.000 0.867 3 G HN 0.543 nan 8.290 nan 0.000 0.607 4 I N -0.005 120.572 120.570 0.011 0.000 2.654 4 I HA 0.580 4.750 4.170 0.000 0.000 0.282 4 I C -1.388 174.744 176.117 0.025 0.000 1.258 4 I CA -0.582 60.724 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 0.488 nan 8.210 nan 0.000 0.448 5 L N 5.988 127.225 121.223 0.023 0.000 2.591 5 L HA 0.587 4.927 4.340 0.000 0.000 0.257 5 L C 0.357 177.235 176.870 0.013 0.000 0.935 5 L CA -0.510 54.351 54.840 0.035 0.000 0.873 5 L CB 2.075 44.190 42.059 0.092 0.000 1.397 5 L HN 0.704 nan 8.230 nan 0.000 0.414 6 G N 1.890 110.662 108.800 -0.045 0.000 2.855 6 G HA2 -0.081 3.879 3.960 0.000 0.000 0.289 6 G HA3 -0.081 3.879 3.960 0.000 0.000 0.289 6 G C 0.579 175.468 174.900 -0.019 0.000 0.364 6 G CA 0.595 45.632 45.100 -0.106 0.000 1.168 6 G HN 0.710 nan 8.290 nan 0.000 0.195 7 T N 2.257 116.789 114.554 -0.036 0.000 4.399 7 T HA 0.112 4.462 4.350 0.000 0.000 0.207 7 T C 0.944 175.649 174.700 0.008 0.000 0.948 7 T CA 1.147 63.240 62.100 -0.011 0.000 2.140 7 T CB -0.203 68.652 68.868 -0.020 0.000 1.283 7 T HN 1.060 nan 8.240 nan 0.000 0.301 8 K N 0.679 121.081 120.400 0.004 0.000 7.036 8 K HA -0.131 4.189 4.320 0.000 0.000 0.759 8 K C -0.924 175.687 176.600 0.019 0.000 2.417 8 K CA 0.259 56.556 56.287 0.016 0.000 1.750 8 K CB -1.744 30.777 32.500 0.034 0.000 1.984 8 K HN 0.546 nan 8.250 nan 0.000 0.300 9 I N 0.333 120.911 120.570 0.013 0.000 8.905 9 I HA -0.090 4.080 4.170 0.000 0.000 0.126 9 I C 0.753 176.874 176.117 0.007 0.000 1.862 9 I CA 1.808 63.115 61.300 0.011 0.000 2.041 9 I CB -1.640 36.370 38.000 0.016 0.000 3.915 9 I HN 0.950 nan 8.210 nan 0.000 0.170 10 G N 4.107 112.909 108.800 0.003 0.000 2.766 10 G HA2 1.001 4.961 3.960 0.000 0.000 0.288 10 G HA3 1.001 4.961 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 -0.213 44.886 45.100 -0.002 0.000 0.852 10 G HN 0.903 nan 8.290 nan 0.000 0.487 11 M N -1.194 118.404 119.600 -0.004 0.000 3.231 11 M HA 0.532 5.012 4.480 0.000 0.000 0.282 11 M C -1.287 175.010 176.300 -0.005 0.000 1.126 11 M CA -0.395 54.904 55.300 -0.001 0.000 0.820 11 M CB 1.152 33.754 32.600 0.003 0.000 1.624 11 M HN 0.575 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 -0.576 61.526 62.100 0.003 0.000 1.028 12 T CB 1.064 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 1.690 121.498 119.800 0.014 0.000 2.389 13 Q HA 0.373 4.713 4.340 0.000 0.000 0.277 13 Q C -0.461 175.580 176.000 0.069 0.000 1.082 13 Q CA -0.857 54.964 55.803 0.030 0.000 0.810 13 Q CB 2.726 31.474 28.738 0.015 0.000 1.374 13 Q HN 0.601 nan 8.270 nan 0.000 0.422 14 I N 1.762 122.382 120.570 0.083 0.000 2.948 14 I HA -0.110 4.060 4.170 0.000 0.000 0.303 14 I C -0.950 175.303 176.117 0.227 0.000 1.224 14 I CA 1.119 62.493 61.300 0.123 0.000 1.442 14 I CB 0.143 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 9.524 130.823 121.300 -0.001 0.000 2.835 15 W HA 0.346 5.006 4.660 0.000 0.000 0.326 15 W C 0.395 176.912 176.519 -0.002 0.000 1.024 15 W CA -0.952 56.392 57.345 -0.002 0.000 1.267 15 W CB 0.438 29.897 29.460 -0.001 0.000 1.267 15 W HN 0.820 nan 8.180 nan 0.000 0.412 16 K N 2.854 123.203 120.400 -0.085 0.000 11.112 16 K HA -0.291 4.029 4.320 0.000 0.000 0.520 16 K C -0.456 176.078 176.600 -0.110 0.000 0.409 16 K CA 2.380 58.540 56.287 -0.212 0.000 1.888 16 K CB -1.405 30.799 32.500 -0.493 0.000 0.791 16 K HN 0.509 nan 8.250 nan 0.000 1.246 17 N N 1.350 119.977 118.700 -0.122 0.000 2.700 17 N HA 0.246 4.986 4.740 0.000 0.000 0.242 17 N C -1.412 174.071 175.510 -0.045 0.000 1.541 17 N CA 0.037 53.048 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 0.449 nan 8.380 nan 0.000 0.518 18 D N -0.520 119.881 120.400 0.001 0.000 4.461 18 D HA 0.349 4.989 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 -0.114 53.906 54.000 0.033 0.000 0.985 18 D CB 0.841 41.664 40.800 0.037 0.000 1.496 18 D HN 0.038 nan 8.370 nan 0.000 0.647 19 R N -0.247 120.316 120.500 0.106 0.000 2.769 19 R HA 0.601 4.941 4.340 0.000 0.000 0.191 19 R C 0.879 177.258 176.300 0.131 0.000 0.881 19 R CA 0.553 56.716 56.100 0.104 0.000 1.133 19 R CB 0.597 30.935 30.300 0.064 0.000 1.607 19 R HN 0.480 nan 8.270 nan 0.000 0.613 20 A N 1.517 124.428 122.820 0.153 0.000 5.813 20 A HA -0.296 4.024 4.320 0.000 0.000 0.291 20 A C 0.894 178.512 177.584 0.057 0.000 1.970 20 A CA 1.331 53.455 52.037 0.144 0.000 0.717 20 A CB -1.455 17.672 19.000 0.212 0.000 1.222 20 A HN 0.120 nan 8.150 nan 0.000 0.377 21 I N -0.472 120.102 120.570 0.007 0.000 3.025 21 I HA 0.241 4.411 4.170 0.000 0.000 0.236 21 I C -1.296 174.799 176.117 -0.036 0.000 1.063 21 I CA 0.884 62.170 61.300 -0.023 0.000 1.476 21 I CB -2.888 35.084 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 -1.128 176.142 177.300 -0.050 0.000 1.968 22 P CA 0.488 63.544 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 -0.965 118.921 119.914 -0.047 0.000 3.216 23 V HA 0.765 4.885 4.120 0.000 0.000 0.302 23 V C -0.161 175.918 176.094 -0.024 0.000 1.286 23 V CA -0.298 61.983 62.300 -0.031 0.000 1.048 23 V CB 2.783 34.586 31.823 -0.034 0.000 1.081 23 V HN 0.708 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 -1.345 173.358 174.700 0.004 0.000 1.117 24 T CA -0.635 61.463 62.100 -0.003 0.000 1.006 24 T CB 2.187 71.056 68.868 0.003 0.000 1.191 24 T HN 0.821 nan 8.240 nan 0.000 0.508 25 V N 1.274 121.196 119.914 0.013 0.000 3.120 25 V HA 0.798 4.918 4.120 0.000 0.000 0.303 25 V C -1.224 174.893 176.094 0.038 0.000 1.238 25 V CA -0.700 61.614 62.300 0.022 0.000 1.008 25 V CB 2.133 33.968 31.823 0.018 0.000 1.064 25 V HN 0.987 nan 8.190 nan 0.000 0.434 26 V N 4.717 124.664 119.914 0.056 0.000 2.975 26 V HA 0.943 5.063 4.120 0.000 0.000 0.318 26 V C -0.740 175.419 176.094 0.108 0.000 1.077 26 V CA -0.434 61.914 62.300 0.080 0.000 1.000 26 V CB 1.667 33.553 31.823 0.105 0.000 1.066 26 V HN 1.679 nan 8.190 nan 0.000 0.452 27 L N -0.119 121.172 121.223 0.113 0.000 2.963 27 L HA 1.040 5.380 4.340 0.000 0.000 0.273 27 L C -0.320 176.606 176.870 0.095 0.000 1.078 27 L CA -0.093 54.825 54.840 0.129 0.000 0.970 27 L CB 0.328 42.442 42.059 0.091 0.000 1.564 27 L HN 1.323 nan 8.230 nan 0.000 0.381 28 A N -0.825 122.050 122.820 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 0.721 52.785 52.037 0.045 0.000 2.423 28 A CB -0.212 18.786 19.000 -0.002 0.000 2.489 28 A HN 2.588 nan 8.150 nan 0.000 1.317 29 G N -0.102 108.737 108.800 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 -1.542 173.391 174.900 0.055 0.000 3.185 29 G CA 0.316 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 -0.059 nan 4.420 nan 0.000 0.218 30 P C 0.998 178.329 177.300 0.051 0.000 1.146 30 P CA 1.228 64.373 63.100 0.075 0.000 0.813 30 P CB 0.294 32.046 31.700 0.086 0.000 0.778 31 C N -1.599 117.724 119.300 0.038 0.000 0.168 31 C HA -0.093 4.367 4.460 0.000 0.000 0.017 31 C C -1.273 173.727 174.990 0.017 0.000 0.171 31 C CA -0.373 58.659 59.018 0.022 0.000 0.499 31 C CB -1.720 26.027 27.740 0.013 0.000 3.212 31 C HN 0.203 nan 8.230 nan 0.000 1.118 32 P HA -0.095 nan 4.420 nan 0.000 0.211 32 P C 1.518 178.817 177.300 -0.002 0.000 1.181 32 P CA 3.287 66.390 63.100 0.005 0.000 0.929 32 P CB 0.007 31.708 31.700 0.002 0.000 0.789 33 I N -5.244 115.315 120.570 -0.017 0.000 4.327 33 I HA -0.246 3.924 4.170 0.000 0.000 0.074 33 I C 0.471 176.573 176.117 -0.024 0.000 0.569 33 I CA 1.711 62.990 61.300 -0.034 0.000 1.123 33 I CB -1.877 36.104 38.000 -0.031 0.000 1.000 33 I HN -0.060 nan 8.210 nan 0.000 0.171 34 V N -0.844 119.064 119.914 -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 2.775 122.563 119.800 -0.019 0.000 2.406 35 Q HA 0.505 4.845 4.340 0.000 0.000 0.244 35 Q C -0.603 175.376 176.000 -0.036 0.000 0.884 35 Q CA -0.612 55.176 55.803 -0.026 0.000 0.813 35 Q CB 2.791 31.517 28.738 -0.019 0.000 1.368 35 Q HN 0.899 nan 8.270 nan 0.000 0.439 36 R N 1.002 121.471 120.500 -0.052 0.000 2.138 36 R HA 0.515 4.855 4.340 0.000 0.000 0.129 36 R C -0.302 175.943 176.300 -0.091 0.000 1.410 36 R CA 0.201 56.264 56.100 -0.062 0.000 1.523 36 R CB 0.682 30.945 30.300 -0.062 0.000 1.468 36 R HN 0.267 nan 8.270 nan 0.000 0.550 37 K N -1.647 118.683 120.400 -0.117 0.000 2.308 37 K HA 0.347 4.667 4.320 0.000 0.000 0.268 37 K C -1.214 175.263 176.600 -0.205 0.000 0.992 37 K CA -0.571 55.615 56.287 -0.167 0.000 0.836 37 K CB 1.424 33.852 32.500 -0.120 0.000 1.507 37 K HN 0.455 nan 8.250 nan 0.000 0.394 38 T N 1.307 115.723 114.554 -0.230 0.000 2.929 38 T HA 0.653 5.003 4.350 0.000 0.000 0.331 38 T C -1.034 173.592 174.700 -0.122 0.000 1.120 38 T CA -0.445 61.530 62.100 -0.208 0.000 0.973 38 T CB 0.244 68.950 68.868 -0.270 0.000 1.036 38 T HN 0.530 nan 8.240 nan 0.000 0.502 39 A N 3.478 126.241 122.820 -0.094 0.000 2.045 39 A HA 0.552 4.872 4.320 0.000 0.000 0.298 39 A C -0.406 177.143 177.584 -0.058 0.000 1.052 39 A CA -0.930 51.069 52.037 -0.063 0.000 0.961 39 A CB 0.105 19.071 19.000 -0.057 0.000 1.350 39 A HN 0.524 nan 8.150 nan 0.000 0.352 40 Q N 0.101 119.872 119.800 -0.049 0.000 0.299 40 Q HA -0.086 4.254 4.340 0.000 0.000 0.287 40 Q C 0.951 176.918 176.000 -0.055 0.000 1.090 40 Q CA 2.931 58.708 55.803 -0.043 0.000 0.220 40 Q CB -0.887 27.830 28.738 -0.035 0.000 5.642 40 Q HN 2.534 nan 8.270 nan 0.000 0.295 41 T N -2.271 112.255 114.554 -0.047 0.000 6.500 41 T HA -0.343 4.007 4.350 0.000 0.000 0.302 41 T C 0.443 175.101 174.700 -0.069 0.000 1.706 41 T CA 1.919 63.987 62.100 -0.053 0.000 2.745 41 T CB -1.431 67.402 68.868 -0.059 0.000 2.168 41 T HN 0.936 nan 8.240 nan 0.000 1.110 42 D N 0.555 120.916 120.400 -0.064 0.000 3.927 42 D HA -0.172 4.468 4.640 0.000 0.000 0.142 42 D C 1.398 177.645 176.300 -0.088 0.000 0.830 42 D CA 2.411 56.370 54.000 -0.069 0.000 1.091 42 D CB -1.552 39.211 40.800 -0.062 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 0.254 4.214 3.960 0.000 0.000 0.212 43 G HA3 0.254 4.214 3.960 0.000 0.000 0.212 43 G C 0.715 175.558 174.900 -0.095 0.000 1.572 43 G CA 0.720 45.781 45.100 -0.066 0.000 1.064 43 G HN 0.369 nan 8.290 nan 0.000 0.556 44 Y N 0.042 120.195 120.300 -0.245 0.000 2.117 44 Y HA 0.170 4.720 4.550 0.000 0.000 0.277 44 Y C 1.419 177.199 175.900 -0.200 0.000 1.104 44 Y CA 1.245 59.208 58.100 -0.228 0.000 1.089 44 Y CB -0.748 37.532 38.460 -0.299 0.000 0.999 44 Y HN 0.616 nan 8.280 nan 0.000 0.480 45 E N -1.941 118.222 120.200 -0.061 0.000 9.216 45 E HA 0.110 4.460 4.350 0.000 0.000 0.459 45 E C -0.746 175.830 176.600 -0.040 0.000 1.406 45 E CA 0.779 57.130 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 0.573 nan 8.360 nan 0.000 0.376 46 A N -1.170 121.635 122.820 -0.025 0.000 2.490 46 A HA 0.645 4.965 4.320 0.000 0.000 0.292 46 A C -1.746 175.839 177.584 0.002 0.000 1.047 46 A CA -0.223 51.808 52.037 -0.010 0.000 0.632 46 A CB 1.537 20.535 19.000 -0.002 0.000 1.323 46 A HN 0.767 nan 8.150 nan 0.000 0.448 47 V N 2.305 122.223 119.914 0.007 0.000 2.532 47 V HA 0.345 4.465 4.120 0.000 0.000 0.294 47 V C -0.616 175.490 176.094 0.020 0.000 1.036 47 V CA -0.749 61.560 62.300 0.015 0.000 0.876 47 V CB 1.525 33.356 31.823 0.014 0.000 1.012 47 V HN 0.847 nan 8.190 nan 0.000 0.432 48 Q N 3.669 123.484 119.800 0.025 0.000 2.432 48 Q HA 0.490 4.830 4.340 0.000 0.000 0.264 48 Q C -0.247 175.776 176.000 0.040 0.000 1.035 48 Q CA 0.271 56.093 55.803 0.032 0.000 0.908 48 Q CB 2.040 30.797 28.738 0.031 0.000 1.280 48 Q HN 0.788 nan 8.270 nan 0.000 0.455 49 I N -0.707 119.894 120.570 0.052 0.000 2.672 49 I HA 0.423 4.593 4.170 0.000 0.000 0.274 49 I C -1.257 174.913 176.117 0.088 0.000 1.349 49 I CA 0.208 61.548 61.300 0.067 0.000 1.149 49 I CB 0.634 38.670 38.000 0.060 0.000 1.435 49 I HN 0.674 nan 8.210 nan 0.000 0.444 50 G N 5.091 113.957 108.800 0.110 0.000 2.397 50 G HA2 0.089 4.049 3.960 0.000 0.000 0.453 50 G HA3 0.089 4.049 3.960 0.000 0.000 0.453 50 G C -1.794 173.230 174.900 0.207 0.000 1.579 50 G CA 0.139 45.320 45.100 0.136 0.000 0.906 50 G HN 0.888 nan 8.290 nan 0.000 0.675 51 Y N 0.898 121.219 120.300 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 59.172 58.100 0.026 0.000 1.895 51 Y CB 0.188 38.661 38.460 0.022 0.000 1.298 51 Y HN 1.841 nan 8.280 nan 0.000 0.239 52 A N 2.034 124.861 122.820 0.012 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 0.537 19.356 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 -1.481 175.828 177.300 0.015 0.000 0.924 53 P CA -0.361 62.764 63.100 0.041 0.000 0.740 53 P CB 1.580 33.313 31.700 0.056 0.000 1.286 54 K N -0.564 119.842 120.400 0.011 0.000 3.098 54 K HA 0.544 4.864 4.320 0.000 0.000 0.204 54 K C 0.104 176.700 176.600 -0.007 0.000 1.210 54 K CA -0.203 56.082 56.287 -0.003 0.000 0.899 54 K CB -0.135 32.365 32.500 -0.001 0.000 1.176 54 K HN 0.398 nan 8.250 nan 0.000 0.585 55 A N 1.353 124.164 122.820 -0.016 0.000 2.239 55 A HA -0.083 4.237 4.320 0.000 0.000 0.209 55 A C 1.555 179.118 177.584 -0.034 0.000 1.171 55 A CA 1.005 53.029 52.037 -0.021 0.000 0.768 55 A CB -0.296 18.689 19.000 -0.025 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 1.628 58.006 56.400 -0.035 0.000 0.836 56 E CB -0.194 29.489 29.700 -0.028 0.000 0.778 56 E HN 0.354 nan 8.360 nan 0.000 0.462 57 R N 0.092 120.582 120.500 -0.017 0.000 2.346 57 R HA 0.082 4.422 4.340 0.000 0.000 0.225 57 R C 1.148 177.443 176.300 -0.010 0.000 0.987 57 R CA 0.402 56.494 56.100 -0.012 0.000 1.106 57 R CB -0.265 30.030 30.300 -0.008 0.000 1.090 57 R HN 0.029 nan 8.270 nan 0.000 0.502 58 K N -1.077 119.316 120.400 -0.011 0.000 1.984 58 K HA 0.060 4.380 4.320 0.000 0.000 0.219 58 K C -0.117 176.479 176.600 -0.007 0.000 1.033 58 K CA 1.546 57.829 56.287 -0.006 0.000 0.983 58 K CB 0.122 32.618 32.500 -0.006 0.000 0.762 58 K HN -0.018 nan 8.250 nan 0.000 0.445 59 V N 0.387 120.294 119.914 -0.011 0.000 3.202 59 V HA 0.234 4.354 4.120 0.000 0.000 0.306 59 V C -1.077 175.006 176.094 -0.018 0.000 1.283 59 V CA -0.727 61.566 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 0.442 119.130 118.700 -0.020 0.000 2.635 60 N HA 0.288 5.028 4.740 0.000 0.000 0.307 60 N C -0.082 175.410 175.510 -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 -0.743 119.642 120.400 -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 56.335 56.287 -0.021 0.000 1.199 61 K CB -0.122 32.370 32.500 -0.014 0.000 1.681 61 K HN 0.038 nan 8.250 nan 0.000 0.586 62 P HA 0.024 nan 4.420 nan 0.000 0.222 62 P C 1.140 178.458 177.300 0.030 0.000 1.153 62 P CA 0.841 63.951 63.100 0.017 0.000 0.798 62 P CB 0.113 31.823 31.700 0.017 0.000 0.796 63 M N -0.816 118.784 119.600 -0.000 0.000 2.346 63 M HA -0.143 4.337 4.480 0.000 0.000 0.263 63 M C 1.475 177.786 176.300 0.020 0.000 1.064 63 M CA 1.678 56.971 55.300 -0.011 0.000 1.083 63 M CB -1.536 31.031 32.600 -0.055 0.000 1.399 63 M HN 0.014 nan 8.290 nan 0.000 0.435 64 Q N -0.836 118.950 119.800 -0.024 0.000 2.398 64 Q HA 0.184 4.524 4.340 0.000 0.000 0.204 64 Q C 2.187 178.203 176.000 0.028 0.000 0.932 64 Q CA 1.067 56.817 55.803 -0.088 0.000 0.916 64 Q CB -0.651 28.003 28.738 -0.140 0.000 1.024 64 Q HN 0.584 nan 8.270 nan 0.000 0.504 65 G N 0.288 109.132 108.800 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 0.537 175.533 174.900 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 0.294 4.850 4.556 0.000 0.000 0.256 66 H C -1.488 174.047 175.328 0.344 0.000 1.315 66 H CA -0.133 56.008 56.048 0.154 0.000 1.521 66 H CB -0.819 29.015 29.762 0.120 0.000 1.621 66 H HN 0.011 nan 8.280 nan 0.000 0.498 67 F N 3.084 122.945 119.950 -0.148 0.000 3.130 67 F HA 0.392 4.919 4.527 0.000 0.000 0.349 67 F C -0.775 174.971 175.800 -0.091 0.000 1.158 67 F CA 0.119 58.063 58.000 -0.093 0.000 1.274 67 F CB 0.367 39.372 39.000 0.008 0.000 1.594 67 F HN 0.617 nan 8.300 nan 0.000 0.720 68 A N 3.031 125.691 122.820 -0.267 0.000 1.845 68 A HA 0.571 4.891 4.320 0.000 0.000 0.142 68 A C -0.902 176.538 177.584 -0.241 0.000 1.557 68 A CA -0.377 51.546 52.037 -0.189 0.000 2.797 68 A CB 0.843 19.777 19.000 -0.109 0.000 2.940 68 A HN 0.113 nan 8.150 nan 0.000 1.274 69 K N 0.397 120.686 120.400 -0.185 0.000 3.157 69 K HA 0.712 5.032 4.320 0.000 0.000 0.173 69 K C -0.836 175.685 176.600 -0.130 0.000 1.127 69 K CA 0.741 56.934 56.287 -0.157 0.000 0.849 69 K CB 0.850 33.287 32.500 -0.104 0.000 1.038 69 K HN 1.244 nan 8.250 nan 0.000 0.603 70 A N -0.815 121.907 122.820 -0.164 0.000 2.544 70 A HA 0.811 5.131 4.320 0.000 0.000 0.291 70 A C -0.516 176.998 177.584 -0.117 0.000 1.055 70 A CA -0.164 51.802 52.037 -0.117 0.000 0.651 70 A CB 1.001 19.935 19.000 -0.111 0.000 1.296 70 A HN 0.353 nan 8.150 nan 0.000 0.431 71 G N -1.220 107.583 108.800 0.004 0.000 3.291 71 G HA2 0.755 4.715 3.960 0.000 0.000 0.173 71 G HA3 0.755 4.715 3.960 0.000 0.000 0.173 71 G C 0.564 175.674 174.900 0.350 0.000 1.099 71 G CA 0.302 45.513 45.100 0.184 0.000 0.794 71 G HN 2.308 nan 8.290 nan 0.000 0.651 72 V N -0.917 119.129 119.914 0.219 0.000 3.914 72 V HA 0.084 4.204 4.120 0.000 0.000 0.544 72 V C 0.698 176.861 176.094 0.116 0.000 0.973 72 V CA 0.608 62.984 62.300 0.127 0.000 2.144 72 V CB -0.458 31.412 31.823 0.079 0.000 2.448 72 V HN 2.222 nan 8.190 nan 0.000 0.526 73 A N 4.248 127.093 122.820 0.042 0.000 2.310 73 A HA 0.870 5.190 4.320 0.000 0.000 0.299 73 A C -2.597 175.028 177.584 0.067 0.000 1.147 73 A CA -0.969 51.076 52.037 0.013 0.000 0.818 73 A CB 1.333 20.327 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 0.084 177.438 177.300 0.091 0.000 1.364 74 P CA -0.436 62.729 63.100 0.108 0.000 1.045 74 P CB 2.517 34.304 31.700 0.145 0.000 1.368 75 T N -0.835 113.790 114.554 0.117 0.000 3.234 75 T HA 0.192 4.542 4.350 0.000 0.000 0.235 75 T C 0.761 175.503 174.700 0.070 0.000 0.971 75 T CA 0.414 62.577 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 0.193 nan 8.240 nan 0.000 0.412 76 R N -0.366 120.174 120.500 0.067 0.000 2.867 76 R HA 0.701 5.041 4.340 0.000 0.000 0.227 76 R C -0.004 176.322 176.300 0.043 0.000 1.372 76 R CA -0.360 55.760 56.100 0.033 0.000 1.083 76 R CB 0.791 31.087 30.300 -0.006 0.000 1.596 76 R HN 0.165 nan 8.270 nan 0.000 0.522 77 I N -0.870 119.717 120.570 0.029 0.000 4.199 77 I HA 0.302 4.472 4.170 0.000 0.000 0.258 77 I C -0.568 175.564 176.117 0.025 0.000 0.703 77 I CA -0.673 60.647 61.300 0.033 0.000 2.772 77 I CB -0.093 37.925 38.000 0.029 0.000 1.497 77 I HN 0.348 nan 8.210 nan 0.000 0.518 78 L N 0.125 121.360 121.223 0.020 0.000 0.595 78 L HA -0.173 4.167 4.340 0.000 0.000 0.356 78 L C -0.370 176.515 176.870 0.025 0.000 0.981 78 L CA 0.883 55.734 54.840 0.019 0.000 1.223 78 L CB -0.542 41.525 42.059 0.012 0.000 0.042 78 L HN 0.522 nan 8.230 nan 0.000 0.093 79 R N -0.443 120.076 120.500 0.031 0.000 2.947 79 R HA 0.749 5.089 4.340 0.000 0.000 0.253 79 R C -0.295 176.037 176.300 0.054 0.000 1.208 79 R CA -0.980 55.143 56.100 0.039 0.000 1.012 79 R CB 1.689 32.015 30.300 0.043 0.000 1.267 79 R HN 0.617 nan 8.270 nan 0.000 0.473 80 E N -0.288 119.955 120.200 0.072 0.000 3.980 80 E HA 0.447 4.797 4.350 0.000 0.000 0.275 80 E C -0.687 176.057 176.600 0.239 0.000 0.939 80 E CA -0.196 56.265 56.400 0.101 0.000 1.170 80 E CB 0.578 30.314 29.700 0.060 0.000 2.606 80 E HN 0.172 nan 8.360 nan 0.000 0.510 81 F N -0.572 119.354 119.950 -0.041 0.000 3.630 81 F HA 0.315 4.842 4.527 0.000 0.000 0.329 81 F C -0.373 175.389 175.800 -0.063 0.000 1.149 81 F CA -0.644 57.330 58.000 -0.044 0.000 0.876 81 F CB 0.554 39.523 39.000 -0.052 0.000 1.619 81 F HN -0.095 nan 8.300 nan 0.000 0.515 82 R N 1.186 121.575 120.500 -0.184 0.000 2.738 82 R HA 0.558 4.898 4.340 0.000 0.000 0.275 82 R C -0.385 175.776 176.300 -0.232 0.000 1.121 82 R CA 0.820 56.758 56.100 -0.271 0.000 1.207 82 R CB 0.435 30.513 30.300 -0.370 0.000 1.141 82 R HN 1.107 nan 8.270 nan 0.000 0.571 83 G N 0.496 108.967 108.800 -0.548 0.000 2.355 83 G HA2 0.062 4.022 3.960 0.000 0.000 0.619 83 G HA3 0.062 4.022 3.960 0.000 0.000 0.619 83 G C -1.655 172.867 174.900 -0.629 0.000 1.337 83 G CA -0.875 43.931 45.100 -0.489 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 0.659 176.459 175.800 -0.001 0.000 1.103 84 F CA 0.026 58.027 58.000 0.001 0.000 0.949 84 F CB 2.435 41.436 39.000 0.002 0.000 1.142 84 F HN 1.299 nan 8.300 nan 0.000 0.457 85 A N 2.709 125.631 122.820 0.170 0.000 2.599 85 A HA 0.755 5.075 4.320 0.000 0.000 0.294 85 A C -2.785 174.848 177.584 0.082 0.000 1.055 85 A CA -1.297 50.799 52.037 0.097 0.000 0.683 85 A CB 0.233 19.257 19.000 0.040 0.000 1.278 85 A HN 0.527 nan 8.150 nan 0.000 0.412 86 P HA 0.309 nan 4.420 nan 0.000 0.286 86 P C -0.614 176.710 177.300 0.041 0.000 1.278 86 P CA 0.080 63.212 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 0.252 4.892 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 -0.074 40.733 40.800 0.013 0.000 1.059 87 D HN 0.347 nan 8.370 nan 0.000 0.486 88 G N 0.566 109.381 108.800 0.024 0.000 3.372 88 G HA2 0.303 4.263 3.960 0.000 0.000 0.178 88 G HA3 0.303 4.263 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 -0.220 44.895 45.100 0.024 0.000 0.996 88 G HN 0.288 nan 8.290 nan 0.000 0.559 89 D N -1.886 118.533 120.400 0.032 0.000 2.553 89 D HA 0.558 5.198 4.640 0.000 0.000 0.249 89 D C -0.727 175.598 176.300 0.041 0.000 1.062 89 D CA -0.626 53.395 54.000 0.035 0.000 1.085 89 D CB 1.340 42.161 40.800 0.035 0.000 1.350 89 D HN 0.195 nan 8.370 nan 0.000 0.575 90 S N -0.679 115.048 115.700 0.045 0.000 2.545 90 S HA 0.581 5.051 4.470 0.000 0.000 0.275 90 S C -0.649 173.988 174.600 0.062 0.000 1.299 90 S CA -0.587 57.641 58.200 0.047 0.000 1.048 90 S CB 0.648 63.880 63.200 0.053 0.000 0.938 90 S HN 0.581 nan 8.310 nan 0.000 0.496 91 V N 3.775 123.733 119.914 0.075 0.000 2.885 91 V HA 0.202 4.322 4.120 0.000 0.000 0.254 91 V C -0.407 175.794 176.094 0.178 0.000 1.772 91 V CA -0.796 61.567 62.300 0.105 0.000 0.915 91 V CB 1.819 33.700 31.823 0.097 0.000 1.342 91 V HN 0.956 nan 8.190 nan 0.000 0.459 92 N N 3.733 122.555 118.700 0.202 0.000 2.461 92 N HA 0.001 4.741 4.740 0.000 0.000 0.188 92 N C 0.378 176.068 175.510 0.299 0.000 1.134 92 N CA 1.142 54.414 53.050 0.370 0.000 0.878 92 N CB 0.608 39.236 38.487 0.235 0.000 0.972 92 N HN 0.587 nan 8.380 nan 0.000 0.456 93 V N 0.231 120.260 119.914 0.192 0.000 3.039 93 V HA 0.157 4.277 4.120 0.000 0.000 0.369 93 V C 0.583 176.751 176.094 0.122 0.000 1.344 93 V CA -0.464 61.877 62.300 0.068 0.000 1.270 93 V CB -0.383 31.461 31.823 0.035 0.000 1.284 93 V HN 0.122 nan 8.190 nan 0.000 0.518 94 D N 1.201 121.800 120.400 0.333 0.000 2.430 94 D HA 0.256 4.896 4.640 0.000 0.000 0.285 94 D C 0.511 177.000 176.300 0.315 0.000 1.210 94 D CA -0.234 53.950 54.000 0.308 0.000 1.080 94 D CB 0.926 41.913 40.800 0.311 0.000 1.134 94 D HN 0.245 nan 8.370 nan 0.000 0.562 95 I N 0.419 121.182 120.570 0.322 0.000 2.260 95 I HA 0.238 4.408 4.170 0.000 0.000 0.297 95 I C -0.583 175.776 176.117 0.403 0.000 1.143 95 I CA -0.269 61.178 61.300 0.245 0.000 1.271 95 I CB -0.971 37.116 38.000 0.145 0.000 1.461 95 I HN 0.379 nan 8.210 nan 0.000 0.530 96 F N 3.739 123.700 119.950 0.018 0.000 3.282 96 F HA 0.626 5.153 4.527 0.000 0.000 0.313 96 F C 0.069 175.878 175.800 0.015 0.000 1.217 96 F CA -0.394 57.617 58.000 0.018 0.000 0.737 96 F CB -1.350 37.663 39.000 0.021 0.000 1.813 96 F HN 0.873 nan 8.300 nan 0.000 0.462 97 A N 0.529 123.124 122.820 -0.375 0.000 6.506 97 A HA 0.152 4.472 4.320 0.000 0.000 0.234 97 A C -0.116 177.110 177.584 -0.598 0.000 2.257 97 A CA 0.833 52.653 52.037 -0.362 0.000 0.695 97 A CB -1.143 17.752 19.000 -0.175 0.000 0.929 97 A HN 0.639 nan 8.150 nan 0.000 0.364 98 E N -0.202 119.802 120.200 -0.327 0.000 2.249 98 E HA 0.558 4.908 4.350 0.000 0.000 0.263 98 E C 0.404 176.913 176.600 -0.151 0.000 0.950 98 E CA 0.292 56.534 56.400 -0.263 0.000 0.827 98 E CB 1.268 30.878 29.700 -0.150 0.000 1.220 98 E HN 2.613 nan 8.360 nan 0.000 0.411 99 G N 1.844 110.590 108.800 -0.089 0.000 2.734 99 G HA2 -0.158 3.802 3.960 0.000 0.000 0.277 99 G HA3 -0.158 3.802 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 -0.116 44.966 45.100 -0.031 0.000 1.218 99 G HN 0.261 nan 8.290 nan 0.000 0.554 100 E N -0.353 119.868 120.200 0.035 0.000 2.317 100 E HA 0.626 4.976 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 -1.077 55.377 56.400 0.091 0.000 0.760 100 E CB 1.125 30.962 29.700 0.229 0.000 1.227 100 E HN 0.110 nan 8.360 nan 0.000 0.434 101 K N 2.266 122.698 120.400 0.054 0.000 2.737 101 K HA 0.214 4.534 4.320 0.000 0.000 0.251 101 K C -0.163 176.452 176.600 0.025 0.000 1.280 101 K CA -0.124 56.180 56.287 0.027 0.000 1.219 101 K CB -0.477 32.033 32.500 0.018 0.000 1.587 101 K HN 0.373 nan 8.250 nan 0.000 0.279 102 I N 0.949 121.540 120.570 0.034 0.000 3.161 102 I HA -0.057 4.113 4.170 0.000 0.000 0.284 102 I C 0.173 176.290 176.117 -0.000 0.000 1.252 102 I CA 0.526 61.839 61.300 0.022 0.000 1.374 102 I CB 0.206 38.226 38.000 0.033 0.000 1.359 102 I HN 0.394 nan 8.210 nan 0.000 0.606 103 D N 3.418 123.812 120.400 -0.011 0.000 2.358 103 D HA 0.479 5.119 4.640 0.000 0.000 0.253 103 D C -0.010 176.276 176.300 -0.023 0.000 1.288 103 D CA -0.289 53.699 54.000 -0.020 0.000 0.950 103 D CB 1.671 42.456 40.800 -0.026 0.000 1.197 103 D HN 0.611 nan 8.370 nan 0.000 0.550 104 A N 1.795 124.602 122.820 -0.020 0.000 2.262 104 A HA 0.737 5.057 4.320 0.000 0.000 0.273 104 A C 0.359 177.929 177.584 -0.024 0.000 1.202 104 A CA 0.113 52.138 52.037 -0.021 0.000 0.811 104 A CB 0.529 19.519 19.000 -0.017 0.000 1.159 104 A HN 0.397 nan 8.150 nan 0.000 0.505 105 T N -1.559 112.981 114.554 -0.023 0.000 2.942 105 T HA 0.613 4.963 4.350 0.000 0.000 0.327 105 T C -0.221 174.466 174.700 -0.021 0.000 1.360 105 T CA 0.090 62.176 62.100 -0.024 0.000 1.055 105 T CB 1.857 70.708 68.868 -0.027 0.000 1.261 105 T HN 1.392 nan 8.240 nan 0.000 0.485 106 G N 0.225 109.014 108.800 -0.017 0.000 2.658 106 G HA2 0.653 4.613 3.960 0.000 0.000 0.292 106 G HA3 0.653 4.613 3.960 0.000 0.000 0.292 106 G C 0.540 175.434 174.900 -0.010 0.000 1.320 106 G CA -0.091 45.000 45.100 -0.015 0.000 0.933 106 G HN 0.824 nan 8.290 nan 0.000 0.476 107 T N -1.799 112.750 114.554 -0.008 0.000 3.244 107 T HA 0.493 4.843 4.350 0.000 0.000 0.186 107 T C 1.458 176.163 174.700 0.008 0.000 0.768 107 T CA 1.467 63.568 62.100 0.001 0.000 2.211 107 T CB -0.433 68.435 68.868 -0.000 0.000 2.114 107 T HN 1.267 nan 8.240 nan 0.000 0.420 108 S N -0.511 115.192 115.700 0.006 0.000 3.923 108 S HA 0.632 5.102 4.470 0.000 0.000 0.280 108 S C -0.187 174.411 174.600 -0.004 0.000 1.070 108 S CA -0.929 57.275 58.200 0.006 0.000 1.300 108 S CB 1.181 64.390 63.200 0.015 0.000 1.322 108 S HN 0.389 nan 8.310 nan 0.000 0.762 109 K N 0.146 120.540 120.400 -0.010 0.000 2.603 109 K HA 0.297 4.617 4.320 0.000 0.000 0.202 109 K C 0.172 176.760 176.600 -0.019 0.000 1.279 109 K CA 0.591 56.870 56.287 -0.013 0.000 1.056 109 K CB 0.991 33.485 32.500 -0.010 0.000 1.062 109 K HN 1.283 nan 8.250 nan 0.000 0.606 110 G N 4.098 112.881 108.800 -0.029 0.000 2.540 110 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 110 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 110 G C 0.101 174.978 174.900 -0.038 0.000 0.993 110 G CA 0.851 45.930 45.100 -0.035 0.000 1.327 110 G HN 0.273 nan 8.290 nan 0.000 0.485 111 K N 1.117 121.481 120.400 -0.059 0.000 2.015 111 K HA 0.907 5.227 4.320 0.000 0.000 0.300 111 K C 0.588 177.144 176.600 -0.074 0.000 0.949 111 K CA 0.031 56.286 56.287 -0.054 0.000 0.836 111 K CB 0.674 33.144 32.500 -0.049 0.000 3.402 111 K HN 2.060 nan 8.250 nan 0.000 1.179 112 G N 0.970 109.721 108.800 -0.081 0.000 2.194 112 G HA2 0.173 4.133 3.960 0.000 0.000 0.178 112 G HA3 0.173 4.133 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 0.051 45.101 45.100 -0.084 0.000 1.042 112 G HN 0.904 nan 8.290 nan 0.000 0.588 113 T N -0.421 114.111 114.554 -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 2.404 64.505 62.100 0.003 0.000 3.154 113 T CB -0.602 68.274 68.868 0.012 0.000 1.819 113 T HN 1.018 nan 8.240 nan 0.000 0.373 114 Q N 2.440 122.251 119.800 0.018 0.000 3.017 114 Q HA 0.783 5.123 4.340 0.000 0.000 0.299 114 Q C 0.841 176.865 176.000 0.038 0.000 1.046 114 Q CA -0.290 55.528 55.803 0.026 0.000 0.821 114 Q CB 0.951 29.705 28.738 0.026 0.000 1.481 114 Q HN 0.769 nan 8.270 nan 0.000 0.494 115 G N -0.613 108.215 108.800 0.046 0.000 2.527 115 G HA2 0.280 4.240 3.960 0.000 0.000 0.248 115 G HA3 0.280 4.240 3.960 0.000 0.000 0.248 115 G C 0.453 175.395 174.900 0.070 0.000 1.231 115 G CA -0.519 44.614 45.100 0.055 0.000 0.838 115 G HN 0.375 nan 8.290 nan 0.000 0.570 116 V N 2.610 122.568 119.914 0.073 0.000 3.026 116 V HA -0.196 3.924 4.120 0.000 0.000 0.265 116 V C 2.568 178.752 176.094 0.149 0.000 1.121 116 V CA 1.818 64.180 62.300 0.104 0.000 1.142 116 V CB -0.864 31.005 31.823 0.076 0.000 0.730 116 V HN 0.827 nan 8.190 nan 0.000 0.503 117 M N -0.201 119.467 119.600 0.113 0.000 2.279 117 M HA -0.138 4.342 4.480 0.000 0.000 0.264 117 M C 1.985 178.363 176.300 0.131 0.000 1.062 117 M CA 1.713 57.087 55.300 0.124 0.000 1.099 117 M CB -0.138 32.517 32.600 0.090 0.000 1.394 117 M HN 0.221 nan 8.290 nan 0.000 0.426 118 K N -0.188 120.276 120.400 0.107 0.000 2.242 118 K HA 0.001 4.321 4.320 0.000 0.000 0.200 118 K C 1.783 178.435 176.600 0.086 0.000 1.050 118 K CA 0.580 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 -0.310 120.266 120.500 0.127 0.000 2.323 119 R HA -0.033 4.307 4.340 0.000 0.000 0.198 119 R C 1.196 177.654 176.300 0.264 0.000 0.988 119 R CA 0.625 56.818 56.100 0.155 0.000 1.041 119 R CB 0.037 30.427 30.300 0.151 0.000 0.926 119 R HN 0.379 nan 8.270 nan 0.000 0.476 120 W N -0.992 120.336 121.300 0.047 0.000 2.199 120 W HA 0.115 4.775 4.660 0.000 0.000 0.264 120 W C -0.361 176.219 176.519 0.101 0.000 0.923 120 W CA 0.089 57.473 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 0.357 119.037 118.700 -0.033 0.000 2.946 121 N HA -0.299 4.441 4.740 0.000 0.000 0.223 121 N C -0.122 175.451 175.510 0.105 0.000 0.850 121 N CA 2.045 55.072 53.050 -0.040 0.000 1.057 121 N CB -1.920 36.461 38.487 -0.177 0.000 1.020 121 N HN 0.350 nan 8.380 nan 0.000 0.616 122 F N 0.728 120.653 119.950 -0.041 0.000 2.482 122 F HA 0.557 5.084 4.527 0.000 0.000 0.331 122 F C 0.009 175.943 175.800 0.224 0.000 1.115 122 F CA -0.582 57.485 58.000 0.112 0.000 0.955 122 F CB 1.379 40.477 39.000 0.162 0.000 1.136 122 F HN -0.007 nan 8.300 nan 0.000 0.452 123 A N 5.004 127.837 122.820 0.022 0.000 2.959 123 A HA 0.435 4.755 4.320 0.000 0.000 0.280 123 A C 0.335 177.475 177.584 -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 -0.161 0.000 1.147 123 A HN 0.919 nan 8.150 nan 0.000 0.489 124 G N -0.340 107.786 108.800 -1.125 0.000 2.474 124 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 -0.448 0.000 1.278 124 G CA 0.557 45.205 45.100 -0.754 0.000 0.861 124 G HN 1.692 nan 8.290 nan 0.000 0.567 125 G N 1.879 110.658 108.800 -0.035 0.000 2.681 125 G HA2 0.222 4.181 3.960 0.000 0.000 0.232 125 G HA3 0.222 4.181 3.960 0.000 0.000 0.232 125 G C -2.572 172.474 174.900 0.243 0.000 3.566 125 G CA -0.889 44.217 45.100 0.009 0.000 0.726 125 G HN 0.650 nan 8.290 nan 0.000 0.465 126 P HA 0.349 nan 4.420 nan 0.000 0.260 126 P C 0.460 177.810 177.300 0.083 0.000 1.172 126 P CA 1.013 64.173 63.100 0.101 0.000 0.760 126 P CB 1.066 32.800 31.700 0.056 0.000 0.773 127 A N 2.684 125.532 122.820 0.047 0.000 3.106 127 A HA 0.208 4.528 4.320 0.000 0.000 0.227 127 A C 1.235 178.823 177.584 0.006 0.000 0.920 127 A CA -0.074 51.991 52.037 0.047 0.000 1.088 127 A CB -0.329 18.718 19.000 0.078 0.000 1.233 127 A HN 0.350 nan 8.150 nan 0.000 0.503 128 S N -0.051 115.647 115.700 -0.003 0.000 2.660 128 S HA 0.049 4.519 4.470 0.000 0.000 0.228 128 S C 0.161 174.845 174.600 0.139 0.000 0.966 128 S CA 0.617 58.814 58.200 -0.005 0.000 0.940 128 S CB -0.404 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 -2.177 116.885 119.070 -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 1.172 30.937 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 -0.155 0.000 2.424 130 G HA2 -0.272 3.688 3.960 0.000 0.000 0.207 130 G HA3 -0.272 3.688 3.960 0.000 0.000 0.207 130 G C 0.791 175.690 174.900 -0.002 0.000 1.061 130 G CA 0.513 45.557 45.100 -0.093 0.000 0.657 130 G HN 1.527 nan 8.290 nan 0.000 0.508 131 S N -0.428 115.312 115.700 0.066 0.000 3.257 131 S HA -0.308 4.162 4.470 0.000 0.000 0.300 131 S C 1.772 176.469 174.600 0.163 0.000 1.275 131 S CA 2.487 60.789 58.200 0.171 0.000 1.023 131 S CB -0.987 62.356 63.200 0.238 0.000 1.180 131 S HN 0.981 nan 8.310 nan 0.000 0.660 132 K N 0.608 121.064 120.400 0.094 0.000 2.147 132 K HA 0.061 4.381 4.320 0.000 0.000 0.205 132 K C 0.624 177.285 176.600 0.102 0.000 1.049 132 K CA 1.237 57.568 56.287 0.073 0.000 0.936 132 K CB 0.033 32.557 32.500 0.041 0.000 0.722 132 K HN 0.549 nan 8.250 nan 0.000 0.446 133 K N -0.668 119.810 120.400 0.130 0.000 2.376 133 K HA 0.153 4.473 4.320 0.000 0.000 0.257 133 K C -0.849 175.902 176.600 0.253 0.000 0.939 133 K CA -0.420 55.960 56.287 0.155 0.000 0.809 133 K CB 1.455 34.011 32.500 0.093 0.000 1.121 133 K HN 0.092 nan 8.250 nan 0.000 0.425 134 W N 4.101 125.431 121.300 0.051 0.000 3.314 134 W HA -0.021 4.639 4.660 0.000 0.000 0.419 134 W C -0.021 176.588 176.519 0.150 0.000 1.021 134 W CA 0.454 57.846 57.345 0.078 0.000 1.935 134 W CB -0.216 29.275 29.460 0.052 0.000 1.008 134 W HN 1.047 nan 8.180 nan 0.000 0.803 135 H N -0.311 118.790 119.070 0.052 0.000 4.492 135 H HA -0.316 4.240 4.556 0.000 0.000 0.142 135 H C 1.654 177.004 175.328 0.037 0.000 0.772 135 H CA 2.300 58.343 56.048 -0.010 0.000 1.239 135 H CB -1.002 28.699 29.762 -0.101 0.000 0.868 135 H HN 0.168 nan 8.280 nan 0.000 0.450 136 R N 0.743 121.331 120.500 0.146 0.000 2.193 136 R HA 0.081 4.421 4.340 0.000 0.000 0.229 136 R C 0.453 176.763 176.300 0.017 0.000 1.110 136 R CA 1.332 57.495 56.100 0.106 0.000 0.988 136 R CB 0.129 30.543 30.300 0.190 0.000 0.871 136 R HN 0.342 nan 8.270 nan 0.000 0.458 137 R N -0.373 120.119 120.500 -0.012 0.000 2.428 137 R HA 0.179 4.519 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 54.313 56.100 -0.039 0.000 0.960 137 R CB 0.773 31.067 30.300 -0.008 0.000 1.076 137 R HN -0.046 nan 8.270 nan 0.000 0.475 138 P HA -0.045 nan 4.420 nan 0.000 0.215 138 P C 0.292 177.513 177.300 -0.131 0.000 1.157 138 P CA 1.015 64.028 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 -1.631 107.115 108.800 -0.090 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 0.491 175.344 174.900 -0.078 0.000 1.357 139 G CA 0.239 45.295 45.100 -0.073 0.000 0.866 139 G HN 0.424 nan 8.290 nan 0.000 0.548 140 S N -1.200 114.461 115.700 -0.064 0.000 4.157 140 S HA -0.390 4.080 4.470 0.000 0.000 0.542 140 S C 1.921 176.479 174.600 -0.070 0.000 1.864 140 S CA 3.701 61.861 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 -0.930 119.590 120.570 -0.085 0.000 5.273 141 I HA -0.042 4.128 4.170 0.000 0.000 0.127 141 I C 0.292 176.358 176.117 -0.086 0.000 1.438 141 I CA 1.000 62.247 61.300 -0.089 0.000 2.623 141 I CB -2.408 35.545 38.000 -0.078 0.000 2.553 141 I HN 1.114 nan 8.210 nan 0.000 0.319 142 G N -0.216 108.534 108.800 -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 -1.009 173.846 174.900 -0.075 0.000 1.437 142 G CA -0.221 44.831 45.100 -0.080 0.000 0.798 142 G HN 0.311 nan 8.290 nan 0.000 0.488 143 Q N -1.065 118.692 119.800 -0.071 0.000 2.964 143 Q HA 0.398 4.738 4.340 0.000 0.000 0.209 143 Q C 1.032 177.004 176.000 -0.047 0.000 1.114 143 Q CA -0.530 55.236 55.803 -0.062 0.000 0.368 143 Q CB 0.543 29.238 28.738 -0.072 0.000 5.277 143 Q HN 0.552 nan 8.270 nan 0.000 0.295 144 R N 0.296 120.770 120.500 -0.044 0.000 2.471 144 R HA 0.402 4.742 4.340 0.000 0.000 0.113 144 R C 0.823 177.103 176.300 -0.032 0.000 1.392 144 R CA -0.432 55.647 56.100 -0.034 0.000 1.211 144 R CB -0.329 29.953 30.300 -0.030 0.000 1.102 144 R HN -0.012 nan 8.270 nan 0.000 0.430 145 K N 0.118 120.501 120.400 -0.028 0.000 2.438 145 K HA 0.228 4.548 4.320 0.000 0.000 0.206 145 K C -0.513 176.073 176.600 -0.024 0.000 1.081 145 K CA 0.081 56.354 56.287 -0.024 0.000 1.053 145 K CB 0.796 33.285 32.500 -0.019 0.000 0.908 145 K HN 0.491 nan 8.250 nan 0.000 0.556 146 T N 4.577 119.116 114.554 -0.026 0.000 2.759 146 T HA 0.065 4.415 4.350 0.000 0.000 0.273 146 T C -2.347 172.337 174.700 -0.027 0.000 0.938 146 T CA -0.474 61.611 62.100 -0.024 0.000 1.197 146 T CB 0.221 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 -0.000 177.282 177.300 -0.029 0.000 1.970 147 P CA 1.086 64.175 63.100 -0.020 0.000 1.766 147 P CB -0.412 31.279 31.700 -0.015 0.000 0.236 148 G N -1.390 107.393 108.800 -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 -0.400 174.488 174.900 -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 2.111 122.607 120.500 -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 0.369 56.481 56.100 0.020 0.000 1.072 149 R CB 0.127 30.451 30.300 0.041 0.000 1.367 149 R HN 1.067 nan 8.270 nan 0.000 0.577 150 V N -0.352 119.565 119.914 0.006 0.000 2.471 150 V HA -0.438 3.682 4.120 0.000 0.000 0.132 150 V C 0.610 176.774 176.094 0.116 0.000 0.451 150 V CA 1.900 64.212 62.300 0.019 0.000 1.274 150 V CB -2.936 28.901 31.823 0.022 0.000 1.494 150 V HN 0.669 nan 8.190 nan 0.000 1.012 151 Y N -1.215 119.074 120.300 -0.019 0.000 2.930 151 Y HA -0.469 4.081 4.550 0.000 0.000 0.460 151 Y C 1.464 177.355 175.900 -0.015 0.000 1.220 151 Y CA 1.227 59.316 58.100 -0.018 0.000 2.375 151 Y CB -0.575 37.870 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 0.593 177.195 176.600 0.003 0.000 1.081 152 K CA 0.691 56.984 56.287 0.011 0.000 1.053 152 K CB 0.436 32.907 32.500 -0.049 0.000 0.908 152 K HN 0.562 nan 8.250 nan 0.000 0.556 153 G N 0.732 109.554 108.800 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 -0.176 44.945 45.100 0.035 0.000 1.055 153 G HN 0.281 nan 8.290 nan 0.000 0.528 154 K N -0.851 119.579 120.400 0.050 0.000 5.728 154 K HA -0.175 4.145 4.320 0.000 0.000 0.427 154 K C -0.163 176.456 176.600 0.032 0.000 1.056 154 K CA 0.083 56.388 56.287 0.030 0.000 1.274 154 K CB -0.411 32.109 32.500 0.033 0.000 1.831 154 K HN 0.295 nan 8.250 nan 0.000 0.384 155 R N 3.434 123.957 120.500 0.038 0.000 4.624 155 R HA 0.156 4.496 4.340 0.000 0.000 0.214 155 R C 1.052 177.384 176.300 0.055 0.000 2.026 155 R CA 0.112 56.246 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 0.467 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 0.112 4.592 4.480 0.000 0.000 0.259 156 M C 0.432 176.757 176.300 0.042 0.000 1.274 156 M CA 0.276 55.598 55.300 0.036 0.000 1.103 156 M CB 0.402 33.017 32.600 0.026 0.000 1.349 156 M HN 0.392 nan 8.290 nan 0.000 0.435 157 A N 0.251 123.094 122.820 0.038 0.000 2.492 157 A HA 0.459 4.779 4.320 0.000 0.000 0.236 157 A C 0.591 178.202 177.584 0.045 0.000 1.078 157 A CA 0.471 52.532 52.037 0.039 0.000 0.773 157 A CB -0.177 18.841 19.000 0.030 0.000 1.023 157 A HN 1.025 nan 8.150 nan 0.000 0.504 158 G N -0.636 108.196 108.800 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 -0.438 174.536 174.900 0.124 0.000 1.043 158 G CA 0.548 45.694 45.100 0.077 0.000 1.273 158 G HN 1.407 nan 8.290 nan 0.000 0.502 159 H N 0.341 119.419 119.070 0.014 0.000 3.163 159 H HA 0.400 4.956 4.556 0.000 0.000 0.322 159 H C 0.609 175.945 175.328 0.013 0.000 1.047 159 H CA -0.039 56.016 56.048 0.011 0.000 1.418 159 H CB 1.321 31.088 29.762 0.008 0.000 2.016 159 H HN 0.397 nan 8.280 nan 0.000 0.454 160 M N 3.236 122.894 119.600 0.096 0.000 2.226 160 M HA 0.149 4.629 4.480 0.000 0.000 0.261 160 M C 0.234 176.626 176.300 0.152 0.000 1.095 160 M CA 2.344 57.706 55.300 0.103 0.000 1.100 160 M CB -0.004 32.605 32.600 0.015 0.000 1.240 160 M HN 0.827 nan 8.290 nan 0.000 0.444 161 G N 0.553 109.434 108.800 0.136 0.000 3.532 161 G HA2 0.242 4.202 3.960 0.000 0.000 0.272 161 G HA3 0.242 4.202 3.960 0.000 0.000 0.272 161 G C -0.400 174.548 174.900 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 0.808 120.474 119.600 0.111 0.000 2.659 162 M HA 0.237 4.717 4.480 0.000 0.000 0.243 162 M C 1.124 177.447 176.300 0.038 0.000 1.111 162 M CA 0.522 55.864 55.300 0.070 0.000 1.070 162 M CB -0.023 32.633 32.600 0.094 0.000 1.525 162 M HN 0.539 nan 8.290 nan 0.000 0.517 163 E N 1.477 121.698 120.200 0.036 0.000 2.447 163 E HA -0.015 4.335 4.350 0.000 0.000 0.259 163 E C -0.282 176.321 176.600 0.005 0.000 1.196 163 E CA -0.094 56.315 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 1.151 121.649 120.500 -0.004 0.000 2.347 164 R HA 0.020 4.360 4.340 0.000 0.000 0.304 164 R C 0.706 176.999 176.300 -0.011 0.000 1.072 164 R CA -0.030 56.064 56.100 -0.011 0.000 0.980 164 R CB 0.076 30.364 30.300 -0.019 0.000 0.986 164 R HN 0.496 nan 8.270 nan 0.000 0.448 165 V N -0.952 118.954 119.914 -0.013 0.000 3.471 165 V HA 0.033 4.153 4.120 0.000 0.000 0.258 165 V C 0.854 176.937 176.094 -0.019 0.000 1.192 165 V CA 0.367 62.660 62.300 -0.013 0.000 1.116 165 V CB -0.493 31.324 31.823 -0.011 0.000 0.792 165 V HN 0.899 nan 8.190 nan 0.000 0.459 166 T N 0.410 114.950 114.554 -0.024 0.000 2.286 166 T HA -0.232 4.118 4.350 0.000 0.000 0.529 166 T C 0.661 175.346 174.700 -0.026 0.000 0.839 166 T CA 0.919 63.001 62.100 -0.029 0.000 2.802 166 T CB -1.007 67.839 68.868 -0.036 0.000 1.699 166 T HN 0.957 nan 8.240 nan 0.000 0.428 167 V N 4.546 124.446 119.914 -0.025 0.000 2.913 167 V HA -0.000 4.120 4.120 0.000 0.000 0.260 167 V C 1.602 177.681 176.094 -0.024 0.000 1.098 167 V CA 2.461 64.747 62.300 -0.023 0.000 1.121 167 V CB -0.909 30.900 31.823 -0.023 0.000 0.714 167 V HN 1.181 nan 8.190 nan 0.000 0.487 168 Q N -0.421 119.364 119.800 -0.025 0.000 0.779 168 Q HA -0.328 4.012 4.340 0.000 0.000 0.325 168 Q C 0.383 176.371 176.000 -0.021 0.000 1.064 168 Q CA 1.088 56.877 55.803 -0.024 0.000 0.456 168 Q CB -1.096 27.629 28.738 -0.022 0.000 5.212 168 Q HN 0.744 nan 8.270 nan 0.000 0.389 169 N N 0.513 119.202 118.700 -0.019 0.000 2.036 169 N HA -0.004 4.736 4.740 0.000 0.000 0.288 169 N C -1.017 174.478 175.510 -0.025 0.000 1.293 169 N CA 0.502 53.541 53.050 -0.018 0.000 0.808 169 N CB 0.046 38.523 38.487 -0.016 0.000 1.040 169 N HN 0.293 nan 8.380 nan 0.000 0.489 170 L N 2.610 123.816 121.223 -0.027 0.000 2.635 170 L HA 0.068 4.408 4.340 0.000 0.000 0.251 170 L C -0.590 176.253 176.870 -0.045 0.000 1.056 170 L CA -0.572 54.243 54.840 -0.040 0.000 0.936 170 L CB 1.196 43.234 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 0.022 4.372 4.350 0.000 0.000 0.269 171 E C -0.496 176.056 176.600 -0.080 0.000 1.038 171 E CA 0.587 56.943 56.400 -0.074 0.000 0.977 171 E CB 1.030 30.659 29.700 -0.118 0.000 0.973 171 E HN 0.242 nan 8.360 nan 0.000 0.456 172 V N 4.292 124.170 119.914 -0.061 0.000 2.863 172 V HA 0.236 4.356 4.120 0.000 0.000 0.307 172 V C 0.693 176.738 176.094 -0.081 0.000 1.061 172 V CA -0.338 61.932 62.300 -0.050 0.000 1.024 172 V CB 1.692 33.505 31.823 -0.016 0.000 1.049 172 V HN 0.646 nan 8.190 nan 0.000 0.471 173 V N 3.245 123.119 119.914 -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 0.505 62.765 62.300 -0.067 0.000 1.268 173 V CB -0.100 31.691 31.823 -0.054 0.000 0.913 173 V HN 0.933 nan 8.190 nan 0.000 0.502 174 E N -0.750 119.448 120.200 -0.003 0.000 2.356 174 E HA 0.410 4.760 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 -0.672 55.733 56.400 0.010 0.000 0.757 174 E CB 2.092 31.807 29.700 0.026 0.000 1.232 174 E HN 0.218 nan 8.360 nan 0.000 0.442 175 I N 3.654 124.223 120.570 -0.001 0.000 2.330 175 I HA 0.416 4.586 4.170 0.000 0.000 0.289 175 I C 0.317 176.435 176.117 0.001 0.000 1.001 175 I CA -0.228 61.071 61.300 -0.003 0.000 1.193 175 I CB 0.973 38.962 38.000 -0.018 0.000 1.345 175 I HN 0.570 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 -0.251 176.053 176.300 0.006 0.000 1.201 176 R CA -0.638 55.466 56.100 0.007 0.000 1.056 176 R CB 1.842 32.148 30.300 0.010 0.000 1.243 176 R HN 0.687 nan 8.270 nan 0.000 0.498 177 A N 0.155 122.979 122.820 0.006 0.000 2.466 177 A HA 0.510 4.830 4.320 0.000 0.000 0.238 177 A C 0.138 177.727 177.584 0.008 0.000 1.074 177 A CA 0.872 52.913 52.037 0.006 0.000 0.774 177 A CB -0.142 18.861 19.000 0.005 0.000 1.015 177 A HN 0.929 nan 8.150 nan 0.000 0.498 178 G N 0.040 108.845 108.800 0.008 0.000 2.334 178 G HA2 0.278 4.238 3.960 0.000 0.000 0.566 178 G HA3 0.278 4.238 3.960 0.000 0.000 0.566 178 G C -0.581 174.325 174.900 0.011 0.000 1.413 178 G CA -0.191 44.914 45.100 0.009 0.000 0.993 178 G HN 0.964 nan 8.290 nan 0.000 0.642 179 E N 1.669 121.875 120.200 0.010 0.000 2.467 179 E HA 0.306 4.656 4.350 0.000 0.000 0.321 179 E C 0.622 177.233 176.600 0.018 0.000 1.388 179 E CA 0.294 56.701 56.400 0.012 0.000 1.508 179 E CB -0.954 28.749 29.700 0.005 0.000 1.250 179 E HN 0.619 nan 8.360 nan 0.000 0.500 180 N N 1.151 119.865 118.700 0.023 0.000 4.119 180 N HA -0.210 4.530 4.740 0.000 0.000 0.319 180 N C -0.405 175.123 175.510 0.030 0.000 2.191 180 N CA 0.965 54.033 53.050 0.031 0.000 2.993 180 N CB -0.686 37.827 38.487 0.042 0.000 0.292 180 N HN 0.323 nan 8.380 nan 0.000 0.761 181 L N 1.495 122.736 121.223 0.030 0.000 3.223 181 L HA 0.521 4.861 4.340 0.000 0.000 0.168 181 L C 0.378 177.268 176.870 0.033 0.000 1.239 181 L CA -0.318 54.539 54.840 0.028 0.000 0.856 181 L CB 0.071 42.142 42.059 0.020 0.000 1.415 181 L HN 0.725 nan 8.230 nan 0.000 0.562 182 I N 1.082 121.669 120.570 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 -0.064 61.253 61.300 0.029 0.000 2.037 182 I CB -0.657 37.370 38.000 0.045 0.000 3.817 182 I HN 0.083 nan 8.210 nan 0.000 0.169 183 L N 6.909 128.136 121.223 0.007 0.000 2.397 183 L HA 0.974 5.314 4.340 0.000 0.000 0.251 183 L C 0.017 176.875 176.870 -0.021 0.000 1.064 183 L CA -0.553 54.283 54.840 -0.007 0.000 0.859 183 L CB 1.767 43.818 42.059 -0.013 0.000 1.468 183 L HN 0.523 nan 8.230 nan 0.000 0.411 184 V N -2.624 117.268 119.914 -0.037 0.000 3.065 184 V HA 0.703 4.823 4.120 0.000 0.000 0.312 184 V C -1.429 174.614 176.094 -0.084 0.000 1.412 184 V CA -0.894 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 0.201 120.541 120.400 -0.100 0.000 2.740 185 K HA 0.618 4.938 4.320 0.000 0.000 0.246 185 K C -0.471 176.071 176.600 -0.096 0.000 1.021 185 K CA 0.317 56.530 56.287 -0.123 0.000 1.021 185 K CB 0.987 33.361 32.500 -0.210 0.000 1.233 185 K HN 2.048 nan 8.250 nan 0.000 0.497 186 G N 2.861 111.619 108.800 -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 0.363 175.239 174.900 -0.040 0.000 2.480 186 G CA -0.118 44.949 45.100 -0.054 0.000 0.953 186 G HN 1.106 nan 8.290 nan 0.000 0.575 187 A N 0.185 122.984 122.820 -0.034 0.000 1.345 187 A HA -0.026 4.294 4.320 0.000 0.000 0.222 187 A C 1.494 179.064 177.584 -0.024 0.000 0.343 187 A CA 1.999 54.020 52.037 -0.026 0.000 1.095 187 A CB -1.672 17.313 19.000 -0.025 0.000 1.469 187 A HN 2.694 nan 8.150 nan 0.000 0.722 188 I N -0.728 119.828 120.570 -0.025 0.000 8.900 188 I HA -0.120 4.050 4.170 0.000 0.000 0.126 188 I C -1.241 174.866 176.117 -0.018 0.000 1.856 188 I CA 0.959 62.246 61.300 -0.021 0.000 2.051 188 I CB -0.365 37.623 38.000 -0.019 0.000 3.903 188 I HN 0.733 nan 8.210 nan 0.000 0.173 189 P HA 0.538 nan 4.420 nan 0.000 0.323 189 P C -0.052 177.239 177.300 -0.016 0.000 1.309 189 P CA 0.605 63.696 63.100 -0.016 0.000 0.739 189 P CB 0.567 32.258 31.700 -0.016 0.000 1.454 190 G N -1.061 107.730 108.800 -0.015 0.000 3.445 190 G HA2 0.124 4.084 3.960 0.000 0.000 0.634 190 G HA3 0.124 4.084 3.960 0.000 0.000 0.634 190 G C 0.178 175.069 174.900 -0.015 0.000 0.909 190 G CA -0.297 44.793 45.100 -0.017 0.000 0.740 190 G HN 0.629 nan 8.290 nan 0.000 0.441 191 A N 3.036 125.848 122.820 -0.013 0.000 2.524 191 A HA 0.480 4.800 4.320 0.000 0.000 0.271 191 A C 1.439 179.017 177.584 -0.011 0.000 1.097 191 A CA 1.617 53.648 52.037 -0.011 0.000 0.791 191 A CB -0.587 18.407 19.000 -0.010 0.000 1.028 191 A HN 2.322 nan 8.150 nan 0.000 0.518 192 N N 1.381 120.076 118.700 -0.008 0.000 1.613 192 N HA -0.275 4.465 4.740 0.000 0.000 0.146 192 N C 0.999 176.505 175.510 -0.007 0.000 0.527 192 N CA 1.778 54.825 53.050 -0.005 0.000 1.174 192 N CB -1.323 37.163 38.487 -0.002 0.000 1.340 192 N HN 1.003 nan 8.380 nan 0.000 0.437 193 G N 0.959 109.754 108.800 -0.007 0.000 3.284 193 G HA2 0.446 4.406 3.960 0.000 0.000 0.251 193 G HA3 0.446 4.406 3.960 0.000 0.000 0.251 193 G C 0.664 175.541 174.900 -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 -0.055 108.722 108.800 -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 0.775 175.624 174.900 -0.085 0.000 1.625 194 G CA 0.344 45.414 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 -0.378 176.456 176.870 -0.060 0.000 1.357 195 L CA -0.210 54.569 54.840 -0.101 0.000 1.059 195 L CB -0.036 41.960 42.059 -0.104 0.000 2.165 195 L HN 0.325 nan 8.230 nan 0.000 0.478 196 V N 1.092 120.980 119.914 -0.044 0.000 3.456 196 V HA -0.201 3.919 4.120 0.000 0.000 0.495 196 V C 0.915 176.994 176.094 -0.025 0.000 0.682 196 V CA 0.380 62.662 62.300 -0.030 0.000 2.042 196 V CB -0.758 31.052 31.823 -0.023 0.000 2.479 196 V HN 0.204 nan 8.190 nan 0.000 0.506 197 V N 4.615 124.515 119.914 -0.023 0.000 2.591 197 V HA 0.084 4.204 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 1.362 63.650 62.300 -0.019 0.000 1.068 197 V CB -0.480 31.331 31.823 -0.021 0.000 0.689 197 V HN 0.940 nan 8.190 nan 0.000 0.462 198 L N 0.046 121.255 121.223 -0.022 0.000 2.883 198 L HA -0.172 4.168 4.340 0.000 0.000 0.559 198 L C -0.249 176.601 176.870 -0.033 0.000 1.001 198 L CA 0.095 54.922 54.840 -0.021 0.000 1.291 198 L CB -0.562 41.491 42.059 -0.011 0.000 1.557 198 L HN 0.379 nan 8.230 nan 0.000 0.761 199 R N 2.171 122.649 120.500 -0.037 0.000 2.673 199 R HA 0.605 4.945 4.340 0.000 0.000 0.281 199 R C -0.271 176.002 176.300 -0.045 0.000 0.991 199 R CA -0.039 56.031 56.100 -0.050 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 2.155 117.824 115.700 -0.052 0.000 2.550 200 S HA 0.155 4.625 4.470 0.000 0.000 0.285 200 S C -0.021 174.561 174.600 -0.030 0.000 1.326 200 S CA 0.182 58.359 58.200 -0.038 0.000 1.037 200 S CB 0.168 63.341 63.200 -0.044 0.000 0.838 200 S HN 0.762 nan 8.310 nan 0.000 0.519 201 A N 3.214 126.027 122.820 -0.012 0.000 2.547 201 A HA 0.389 4.709 4.320 0.000 0.000 0.269 201 A C 0.528 178.101 177.584 -0.019 0.000 1.041 201 A CA 0.677 52.708 52.037 -0.009 0.000 0.855 201 A CB -1.262 17.741 19.000 0.006 0.000 0.934 201 A HN 1.424 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 0.695 5.015 4.320 0.000 0.000 0.297 202 A C 0.445 178.015 177.584 -0.023 0.000 1.195 202 A CA -0.580 51.438 52.037 -0.031 0.000 0.769 202 A CB 0.948 19.919 19.000 -0.048 0.000 1.163 202 A HN 0.836 nan 8.150 nan 0.000 0.472 203 K N 1.322 121.712 120.400 -0.017 0.000 2.611 203 K HA 0.516 4.836 4.320 0.000 0.000 0.209 203 K C 0.078 176.672 176.600 -0.010 0.000 1.658 203 K CA 0.457 56.737 56.287 -0.013 0.000 1.080 203 K CB 1.101 33.596 32.500 -0.008 0.000 1.430 203 K HN 1.908 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 0.199 177.782 177.584 -0.003 0.000 0.143 204 A CA 0.577 52.610 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