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 1j2w_1_D DATA FIRST_RESID 2 DATA SEQUENCE DLAAHIDHTL LKPTATLEEV AKAAEEALEY GFYGLCIPPS YVAWVRARYP DATA SEQUENCE HAPFRLVTVV GFPLGYQEKE VKALEAALAC ARGADEVDMV LHLGRAKAGD DATA SEQUENCE LDYLEAEVRA VREAVPQAVL KVILETGYFS PEEIARLAEA AIRGGADFLK DATA SEQUENCE TSTGFGPRGA SLEDVALLVR VAQGRAQVKA AGGIRDRETA LRMLKAGASR DATA SEQUENCE LGTSSGVALV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.421 176.300 0.202 0.000 2.045 2 D CA 0.000 54.075 54.000 0.125 0.000 0.868 2 D CB 0.000 40.851 40.800 0.085 0.000 0.688 3 L N 4.111 125.447 121.223 0.189 0.000 2.056 3 L HA 0.101 4.440 4.340 -0.001 0.000 0.207 3 L C 2.342 179.368 176.870 0.260 0.000 1.078 3 L CA 2.704 57.679 54.840 0.226 0.000 0.749 3 L CB -0.501 41.651 42.059 0.155 0.000 0.901 3 L HN 0.483 nan 8.230 nan 0.000 0.433 4 A N -0.385 122.585 122.820 0.249 0.000 1.978 4 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 4 A C 2.300 180.070 177.584 0.310 0.000 1.170 4 A CA 1.579 53.829 52.037 0.355 0.000 0.636 4 A CB -1.100 18.015 19.000 0.193 0.000 0.810 4 A HN 0.553 nan 8.150 nan 0.000 0.448 5 A N -2.032 120.889 122.820 0.169 0.000 2.239 5 A HA -0.020 4.299 4.320 -0.001 0.000 0.209 5 A C 1.404 178.914 177.584 -0.124 0.000 1.171 5 A CA 0.956 53.036 52.037 0.071 0.000 0.768 5 A CB -0.552 18.416 19.000 -0.054 0.000 0.790 5 A HN 0.658 nan 8.150 nan 0.000 0.478 6 H N -1.544 117.611 119.070 0.142 0.000 2.923 6 H HA 0.366 4.921 4.556 -0.001 0.000 0.268 6 H C -0.473 174.880 175.328 0.041 0.000 1.148 6 H CA -0.202 55.863 56.048 0.028 0.000 1.146 6 H CB 0.467 30.243 29.762 0.023 0.000 1.607 6 H HN 0.346 nan 8.280 nan 0.000 0.566 7 I N 1.659 122.353 120.570 0.208 0.000 2.377 7 I HA 0.102 4.271 4.170 -0.001 0.000 0.293 7 I C -0.349 175.819 176.117 0.085 0.000 0.987 7 I CA -0.619 60.741 61.300 0.100 0.000 1.185 7 I CB 1.841 39.849 38.000 0.014 0.000 1.341 7 I HN -0.154 nan 8.210 nan 0.000 0.455 8 D N 4.362 124.760 120.400 -0.004 0.000 2.428 8 D HA 0.126 4.766 4.640 -0.001 0.000 0.221 8 D C -0.195 176.038 176.300 -0.111 0.000 1.123 8 D CA -0.263 53.729 54.000 -0.013 0.000 0.869 8 D CB 0.322 41.094 40.800 -0.046 0.000 1.032 8 D HN 0.309 nan 8.370 nan 0.000 0.506 9 H N 1.513 120.403 119.070 -0.300 0.000 3.082 9 H HA 0.141 4.696 4.556 -0.001 0.000 0.275 9 H C -0.456 174.708 175.328 -0.273 0.000 1.032 9 H CA 0.313 56.092 56.048 -0.450 0.000 1.477 9 H CB 0.029 29.508 29.762 -0.472 0.000 1.520 9 H HN 0.027 nan 8.280 nan 0.000 0.521 10 T N 6.695 120.992 114.554 -0.428 0.000 2.794 10 T HA 0.371 4.721 4.350 -0.001 0.000 0.280 10 T C -0.542 173.943 174.700 -0.358 0.000 0.987 10 T CA -0.767 61.135 62.100 -0.331 0.000 0.993 10 T CB 0.958 69.711 68.868 -0.193 0.000 0.939 10 T HN 0.443 nan 8.240 nan 0.000 0.449 11 L N 4.621 125.685 121.223 -0.266 0.000 2.485 11 L HA 0.491 4.831 4.340 -0.001 0.000 0.260 11 L C -0.682 176.132 176.870 -0.094 0.000 0.998 11 L CA 0.002 54.724 54.840 -0.198 0.000 0.883 11 L CB 0.473 42.391 42.059 -0.236 0.000 1.196 11 L HN 0.709 nan 8.230 nan 0.000 0.443 12 L N 4.079 125.302 121.223 0.000 0.000 3.184 12 L HA 0.263 4.603 4.340 -0.001 0.000 0.283 12 L C 0.466 177.510 176.870 0.290 0.000 1.218 12 L CA -0.507 54.402 54.840 0.115 0.000 1.028 12 L CB 0.206 42.351 42.059 0.144 0.000 1.400 12 L HN 0.534 nan 8.230 nan 0.000 0.591 13 K N 0.831 121.349 120.400 0.198 0.000 2.382 13 K HA 0.163 4.483 4.320 -0.001 0.000 0.275 13 K C -1.604 175.108 176.600 0.187 0.000 1.009 13 K CA -1.068 55.360 56.287 0.235 0.000 0.970 13 K CB 0.569 33.125 32.500 0.093 0.000 0.934 13 K HN -0.204 nan 8.250 nan 0.000 0.479 14 P HA -0.217 nan 4.420 nan 0.000 0.217 14 P C 0.870 178.224 177.300 0.091 0.000 1.148 14 P CA 1.525 64.695 63.100 0.117 0.000 0.828 14 P CB -0.137 31.621 31.700 0.097 0.000 0.783 15 T N -3.500 111.101 114.554 0.077 0.000 3.188 15 T HA 0.458 4.808 4.350 -0.001 0.000 0.250 15 T C 0.903 175.631 174.700 0.046 0.000 1.077 15 T CA -0.265 61.869 62.100 0.056 0.000 0.967 15 T CB -0.766 68.124 68.868 0.036 0.000 1.006 15 T HN 0.147 nan 8.240 nan 0.000 0.552 16 A N 2.704 125.555 122.820 0.053 0.000 2.561 16 A HA 0.444 4.764 4.320 -0.001 0.000 0.251 16 A C 1.043 178.609 177.584 -0.029 0.000 1.062 16 A CA 0.022 52.051 52.037 -0.014 0.000 0.761 16 A CB -0.388 18.593 19.000 -0.031 0.000 0.986 16 A HN 0.695 nan 8.150 nan 0.000 0.510 17 T N 0.722 115.208 114.554 -0.114 0.000 2.897 17 T HA 0.421 4.771 4.350 -0.001 0.000 0.278 17 T C 1.107 175.584 174.700 -0.372 0.000 0.981 17 T CA -0.360 61.664 62.100 -0.126 0.000 0.973 17 T CB 0.658 69.476 68.868 -0.083 0.000 1.092 17 T HN 0.503 nan 8.240 nan 0.000 0.543 18 L N 0.531 121.552 121.223 -0.338 0.000 2.042 18 L HA 0.017 4.356 4.340 -0.001 0.000 0.210 18 L C 2.711 179.290 176.870 -0.485 0.000 1.076 18 L CA 2.095 56.585 54.840 -0.583 0.000 0.749 18 L CB -1.041 40.738 42.059 -0.466 0.000 0.893 18 L HN 0.988 nan 8.230 nan 0.000 0.432 19 E N -0.628 119.415 120.200 -0.261 0.000 2.110 19 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 19 E C 1.922 178.440 176.600 -0.136 0.000 0.988 19 E CA 1.576 57.888 56.400 -0.146 0.000 0.804 19 E CB -0.078 29.577 29.700 -0.076 0.000 0.745 19 E HN 0.661 nan 8.360 nan 0.000 0.458 20 E N -0.198 119.896 120.200 -0.176 0.000 2.152 20 E HA -0.125 4.225 4.350 -0.001 0.000 0.192 20 E C 2.189 178.675 176.600 -0.189 0.000 0.983 20 E CA 1.000 57.310 56.400 -0.150 0.000 0.818 20 E CB 0.207 29.818 29.700 -0.147 0.000 0.758 20 E HN 0.153 nan 8.360 nan 0.000 0.467 21 V N 1.493 121.209 119.914 -0.330 0.000 2.358 21 V HA -0.262 3.858 4.120 -0.001 0.000 0.246 21 V C 2.347 178.376 176.094 -0.108 0.000 1.047 21 V CA 1.839 63.941 62.300 -0.330 0.000 1.035 21 V CB -0.655 30.786 31.823 -0.637 0.000 0.658 21 V HN 0.308 nan 8.190 nan 0.000 0.452 22 A N -0.083 122.698 122.820 -0.065 0.000 1.902 22 A HA -0.279 4.041 4.320 -0.001 0.000 0.217 22 A C 2.352 180.040 177.584 0.173 0.000 1.181 22 A CA 2.244 54.419 52.037 0.231 0.000 0.623 22 A CB -0.512 18.644 19.000 0.260 0.000 0.818 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 K N -0.242 120.202 120.400 0.074 0.000 2.026 23 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 23 K C 2.139 178.794 176.600 0.092 0.000 1.048 23 K CA 1.358 57.694 56.287 0.082 0.000 0.929 23 K CB -0.367 32.159 32.500 0.043 0.000 0.713 23 K HN 0.346 nan 8.250 nan 0.000 0.439 24 A N 1.034 123.878 122.820 0.040 0.000 1.933 24 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 24 A C 2.324 179.941 177.584 0.056 0.000 1.175 24 A CA 1.859 53.940 52.037 0.072 0.000 0.628 24 A CB -0.745 18.187 19.000 -0.113 0.000 0.814 24 A HN 0.514 nan 8.150 nan 0.000 0.444 25 A N -0.379 122.398 122.820 -0.072 0.000 1.898 25 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 25 A C 1.932 179.428 177.584 -0.147 0.000 1.181 25 A CA 1.586 53.442 52.037 -0.301 0.000 0.620 25 A CB -0.398 18.323 19.000 -0.465 0.000 0.819 25 A HN 0.471 nan 8.150 nan 0.000 0.442 26 E N 0.341 120.570 120.200 0.049 0.000 2.077 26 E HA -0.202 4.147 4.350 -0.001 0.000 0.193 26 E C 1.884 178.563 176.600 0.132 0.000 0.989 26 E CA 1.494 57.980 56.400 0.145 0.000 0.800 26 E CB -0.422 29.387 29.700 0.182 0.000 0.746 26 E HN 0.791 nan 8.360 nan 0.000 0.452 27 E N 0.903 121.197 120.200 0.157 0.000 2.077 27 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 27 E C 2.083 178.763 176.600 0.134 0.000 0.989 27 E CA 0.976 57.509 56.400 0.221 0.000 0.800 27 E CB -0.148 29.655 29.700 0.171 0.000 0.746 27 E HN 0.200 nan 8.360 nan 0.000 0.452 28 A N 1.234 124.111 122.820 0.096 0.000 1.933 28 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 28 A C 2.180 179.821 177.584 0.095 0.000 1.175 28 A CA 1.079 53.174 52.037 0.096 0.000 0.628 28 A CB -0.532 18.343 19.000 -0.209 0.000 0.814 28 A HN 0.119 nan 8.150 nan 0.000 0.444 29 L N -1.255 120.055 121.223 0.145 0.000 2.044 29 L HA -0.146 4.194 4.340 -0.001 0.000 0.205 29 L C 2.678 179.542 176.870 -0.010 0.000 1.075 29 L CA 1.710 56.633 54.840 0.137 0.000 0.747 29 L CB -0.548 41.614 42.059 0.172 0.000 0.903 29 L HN 0.558 nan 8.230 nan 0.000 0.435 30 E N -0.094 120.073 120.200 -0.056 0.000 2.051 30 E HA -0.237 4.112 4.350 -0.001 0.000 0.192 30 E C 1.848 178.166 176.600 -0.470 0.000 0.991 30 E CA 1.621 57.870 56.400 -0.252 0.000 0.799 30 E CB -0.009 29.506 29.700 -0.307 0.000 0.748 30 E HN 0.488 nan 8.360 nan 0.000 0.449 31 Y N -0.895 119.163 120.300 -0.404 0.000 2.482 31 Y HA 0.286 4.836 4.550 -0.001 0.000 0.270 31 Y C 1.284 176.838 175.900 -0.577 0.000 1.152 31 Y CA 0.394 58.134 58.100 -0.599 0.000 1.292 31 Y CB 0.845 38.661 38.460 -1.074 0.000 1.070 31 Y HN 0.178 nan 8.280 nan 0.000 0.528 32 G N 0.482 109.114 108.800 -0.279 0.000 2.272 32 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.280 32 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.280 32 G C -0.294 174.582 174.900 -0.040 0.000 1.067 32 G CA -0.405 44.626 45.100 -0.116 0.000 0.902 32 G HN 0.127 nan 8.290 nan 0.000 0.500 33 F N -0.862 119.139 119.950 0.085 0.000 2.518 33 F HA 0.345 4.872 4.527 -0.000 0.000 0.359 33 F C 1.672 177.550 175.800 0.130 0.000 1.118 33 F CA -0.503 57.544 58.000 0.078 0.000 1.287 33 F CB 0.302 39.298 39.000 -0.005 0.000 1.132 33 F HN 0.186 nan 8.300 nan 0.000 0.587 34 Y N 1.615 122.064 120.300 0.248 0.000 2.165 34 Y HA 0.030 4.579 4.550 -0.001 0.000 0.286 34 Y C 1.241 177.247 175.900 0.177 0.000 1.155 34 Y CA 1.472 59.664 58.100 0.154 0.000 1.164 34 Y CB -0.253 38.257 38.460 0.082 0.000 0.978 34 Y HN 0.506 nan 8.280 nan 0.000 0.513 35 G N -0.800 108.183 108.800 0.304 0.000 2.694 35 G HA2 0.479 4.438 3.960 -0.001 0.000 0.290 35 G HA3 0.479 4.438 3.960 -0.001 0.000 0.290 35 G C -2.413 172.513 174.900 0.043 0.000 1.386 35 G CA -0.739 44.469 45.100 0.182 0.000 0.872 35 G HN 0.113 nan 8.290 nan 0.000 0.475 36 L N 0.616 121.788 121.223 -0.084 0.000 2.372 36 L HA 0.674 5.013 4.340 -0.001 0.000 0.274 36 L C -0.713 176.075 176.870 -0.137 0.000 0.988 36 L CA -0.787 53.906 54.840 -0.244 0.000 0.833 36 L CB 1.376 43.020 42.059 -0.692 0.000 1.236 36 L HN 0.599 nan 8.230 nan 0.000 0.410 37 C N 7.424 126.637 119.300 -0.145 0.000 2.251 37 C HA 0.835 5.295 4.460 -0.001 0.000 0.323 37 C C -0.051 174.851 174.990 -0.147 0.000 1.241 37 C CA -0.519 58.420 59.018 -0.130 0.000 1.601 37 C CB -1.159 26.496 27.740 -0.141 0.000 2.251 37 C HN 0.741 nan 8.230 nan 0.000 0.488 38 I N 4.066 124.578 120.570 -0.098 0.000 3.239 38 I HA 0.767 4.937 4.170 -0.001 0.000 0.314 38 I C -2.869 173.240 176.117 -0.014 0.000 1.126 38 I CA -3.155 58.108 61.300 -0.061 0.000 0.973 38 I CB 0.047 38.030 38.000 -0.028 0.000 1.252 38 I HN 0.250 nan 8.210 nan 0.000 0.463 39 P HA 0.149 nan 4.420 nan 0.000 0.267 39 P C -2.033 175.308 177.300 0.068 0.000 1.200 39 P CA -0.838 62.308 63.100 0.077 0.000 0.772 39 P CB -0.047 31.778 31.700 0.209 0.000 0.855 40 P HA -0.198 nan 4.420 nan 0.000 0.217 40 P C 0.965 178.258 177.300 -0.012 0.000 1.148 40 P CA 1.755 64.853 63.100 -0.003 0.000 0.828 40 P CB -0.324 31.365 31.700 -0.019 0.000 0.783 41 S N -2.549 113.092 115.700 -0.099 0.000 2.603 41 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 41 S C 1.362 175.810 174.600 -0.253 0.000 0.972 41 S CA 0.224 58.302 58.200 -0.202 0.000 0.935 41 S CB -1.254 61.750 63.200 -0.327 0.000 0.769 41 S HN 0.234 nan 8.310 nan 0.000 0.536 42 Y N -0.131 120.196 120.300 0.045 0.000 2.481 42 Y HA 0.351 4.900 4.550 -0.001 0.000 0.247 42 Y C 2.003 178.009 175.900 0.177 0.000 1.151 42 Y CA -0.468 57.687 58.100 0.092 0.000 1.238 42 Y CB 0.355 38.828 38.460 0.023 0.000 1.179 42 Y HN 0.109 nan 8.280 nan 0.000 0.524 43 V N 0.200 120.258 119.914 0.240 0.000 2.261 43 V HA -0.362 3.757 4.120 -0.001 0.000 0.246 43 V C 2.479 178.700 176.094 0.211 0.000 1.047 43 V CA 2.213 64.633 62.300 0.201 0.000 1.015 43 V CB -0.995 30.899 31.823 0.118 0.000 0.642 43 V HN 0.490 nan 8.190 nan 0.000 0.446 44 A N -1.254 121.674 122.820 0.180 0.000 1.933 44 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 44 A C 1.966 179.664 177.584 0.189 0.000 1.175 44 A CA 2.018 54.143 52.037 0.147 0.000 0.628 44 A CB -0.942 18.125 19.000 0.111 0.000 0.814 44 A HN 0.743 nan 8.150 nan 0.000 0.444 45 W N 0.432 121.802 121.300 0.116 0.000 2.358 45 W HA -0.172 4.488 4.660 -0.001 0.000 0.303 45 W C 2.022 178.639 176.519 0.163 0.000 1.208 45 W CA 2.281 59.707 57.345 0.134 0.000 1.274 45 W CB -0.186 29.389 29.460 0.191 0.000 1.138 45 W HN 0.111 nan 8.180 nan 0.000 0.515 46 V N 1.018 121.247 119.914 0.525 0.000 2.358 46 V HA -0.280 3.840 4.120 -0.001 0.000 0.246 46 V C 2.390 178.643 176.094 0.265 0.000 1.047 46 V CA 2.241 64.825 62.300 0.475 0.000 1.035 46 V CB -1.035 31.075 31.823 0.478 0.000 0.658 46 V HN 0.092 nan 8.190 nan 0.000 0.452 47 R N 1.236 121.837 120.500 0.168 0.000 2.096 47 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 47 R C 2.064 178.337 176.300 -0.046 0.000 1.127 47 R CA 1.940 58.082 56.100 0.070 0.000 0.968 47 R CB -0.922 29.411 30.300 0.055 0.000 0.861 47 R HN 0.454 nan 8.270 nan 0.000 0.440 48 A N -0.125 122.628 122.820 -0.111 0.000 1.929 48 A HA -0.058 4.262 4.320 -0.001 0.000 0.216 48 A C 2.175 179.557 177.584 -0.336 0.000 1.176 48 A CA 1.448 53.358 52.037 -0.213 0.000 0.628 48 A CB -0.407 18.458 19.000 -0.225 0.000 0.816 48 A HN 0.299 nan 8.150 nan 0.000 0.444 49 R N -1.325 118.893 120.500 -0.469 0.000 2.093 49 R HA -0.010 4.330 4.340 -0.001 0.000 0.224 49 R C -0.439 175.443 176.300 -0.697 0.000 1.101 49 R CA 1.089 56.770 56.100 -0.700 0.000 0.979 49 R CB -0.342 29.311 30.300 -1.078 0.000 0.877 49 R HN 0.497 nan 8.270 nan 0.000 0.441 50 Y N 0.582 120.779 120.300 -0.172 0.000 2.553 50 Y HA 0.362 4.912 4.550 -0.001 0.000 0.369 50 Y C -1.777 173.991 175.900 -0.219 0.000 0.964 50 Y CA -2.524 55.492 58.100 -0.141 0.000 1.156 50 Y CB 1.351 39.792 38.460 -0.032 0.000 1.218 50 Y HN 0.133 nan 8.280 nan 0.000 0.630 51 P HA -0.176 nan 4.420 nan 0.000 0.222 51 P C 0.266 177.363 177.300 -0.339 0.000 1.147 51 P CA 1.754 64.655 63.100 -0.332 0.000 0.790 51 P CB 0.248 31.629 31.700 -0.531 0.000 0.780 52 H N -1.085 117.933 119.070 -0.086 0.000 2.542 52 H HA 0.457 5.013 4.556 -0.001 0.000 0.283 52 H C 0.652 175.881 175.328 -0.164 0.000 1.059 52 H CA -0.763 55.223 56.048 -0.103 0.000 1.162 52 H CB 0.339 30.055 29.762 -0.076 0.000 1.539 52 H HN 0.104 nan 8.280 nan 0.000 0.543 53 A N 2.410 125.118 122.820 -0.186 0.000 2.511 53 A HA 0.071 4.390 4.320 -0.001 0.000 0.242 53 A C -0.935 176.350 177.584 -0.498 0.000 1.069 53 A CA -0.995 50.739 52.037 -0.505 0.000 0.763 53 A CB 0.319 18.562 19.000 -1.262 0.000 1.001 53 A HN 0.244 nan 8.150 nan 0.000 0.498 54 P HA 0.021 nan 4.420 nan 0.000 0.231 54 P C 0.098 177.274 177.300 -0.206 0.000 1.168 54 P CA 0.380 63.352 63.100 -0.215 0.000 0.779 54 P CB -0.189 31.447 31.700 -0.107 0.000 0.844 55 F N 0.684 120.583 119.950 -0.084 0.000 2.399 55 F HA 0.512 5.039 4.527 -0.001 0.000 0.342 55 F C 0.575 176.299 175.800 -0.127 0.000 1.106 55 F CA -2.002 55.926 58.000 -0.119 0.000 1.196 55 F CB -0.003 38.974 39.000 -0.038 0.000 1.163 55 F HN -0.363 nan 8.300 nan 0.000 0.547 56 R N 3.011 123.554 120.500 0.071 0.000 2.491 56 R HA 0.281 4.621 4.340 -0.001 0.000 0.283 56 R C -0.785 175.663 176.300 0.248 0.000 1.072 56 R CA -0.852 55.295 56.100 0.079 0.000 1.048 56 R CB 0.675 30.971 30.300 -0.005 0.000 0.983 56 R HN 0.764 nan 8.270 nan 0.000 0.450 57 L N 3.646 124.994 121.223 0.209 0.000 2.260 57 L HA 0.244 4.584 4.340 -0.001 0.000 0.289 57 L C -0.759 176.171 176.870 0.098 0.000 1.057 57 L CA -0.318 54.641 54.840 0.198 0.000 0.811 57 L CB 1.186 43.364 42.059 0.198 0.000 1.184 57 L HN 0.299 nan 8.230 nan 0.000 0.429 58 V N 4.280 124.226 119.914 0.053 0.000 2.628 58 V HA 0.761 4.881 4.120 -0.001 0.000 0.306 58 V C 0.159 176.237 176.094 -0.028 0.000 1.045 58 V CA -0.485 61.819 62.300 0.006 0.000 0.905 58 V CB 1.788 33.598 31.823 -0.022 0.000 0.997 58 V HN 0.840 nan 8.190 nan 0.000 0.436 59 T N 1.826 116.352 114.554 -0.045 0.000 2.778 59 T HA 0.729 5.079 4.350 -0.001 0.000 0.293 59 T C -1.332 173.289 174.700 -0.132 0.000 1.144 59 T CA -0.188 61.862 62.100 -0.084 0.000 1.010 59 T CB 1.941 70.787 68.868 -0.035 0.000 1.325 59 T HN 0.920 nan 8.240 nan 0.000 0.515 60 V N -0.087 119.708 119.914 -0.198 0.000 2.815 60 V HA 0.980 5.100 4.120 -0.001 0.000 0.314 60 V C -0.940 175.114 176.094 -0.067 0.000 1.064 60 V CA -0.681 61.483 62.300 -0.227 0.000 0.952 60 V CB 1.501 32.896 31.823 -0.714 0.000 1.020 60 V HN 0.643 nan 8.190 nan 0.000 0.439 61 V N 2.539 122.471 119.914 0.030 0.000 2.656 61 V HA 0.785 4.905 4.120 -0.001 0.000 0.307 61 V C 1.025 177.193 176.094 0.124 0.000 1.051 61 V CA 0.333 62.675 62.300 0.070 0.000 0.893 61 V CB 1.301 33.156 31.823 0.053 0.000 0.999 61 V HN 1.762 nan 8.190 nan 0.000 0.426 62 G N 3.743 112.604 108.800 0.102 0.000 2.341 62 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.292 62 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.292 62 G C -0.367 174.578 174.900 0.075 0.000 1.021 62 G CA 0.799 45.946 45.100 0.079 0.000 0.905 62 G HN 0.722 nan 8.290 nan 0.000 0.508 63 F N 0.959 120.858 119.950 -0.085 0.000 2.421 63 F HA 0.665 5.191 4.527 -0.000 0.000 0.337 63 F C -0.765 174.902 175.800 -0.222 0.000 1.105 63 F CA -1.978 55.941 58.000 -0.135 0.000 1.049 63 F CB 1.861 40.794 39.000 -0.111 0.000 1.139 63 F HN -0.037 nan 8.300 nan 0.000 0.479 64 P HA 0.155 nan 4.420 nan 0.000 0.275 64 P C 0.910 177.852 177.300 -0.597 0.000 1.310 64 P CA 0.407 62.757 63.100 -1.250 0.000 0.904 64 P CB 0.584 31.282 31.700 -1.671 0.000 1.381 65 L N -0.761 120.156 121.223 -0.509 0.000 2.341 65 L HA 0.185 4.525 4.340 -0.001 0.000 0.214 65 L C 1.827 178.358 176.870 -0.564 0.000 1.115 65 L CA 1.033 55.522 54.840 -0.585 0.000 0.820 65 L CB -1.019 40.502 42.059 -0.895 0.000 0.944 65 L HN 0.109 nan 8.230 nan 0.000 0.452 66 G N 0.492 109.070 108.800 -0.371 0.000 2.189 66 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.267 66 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.267 66 G C 0.587 175.364 174.900 -0.205 0.000 0.975 66 G CA 0.694 45.675 45.100 -0.200 0.000 0.644 66 G HN 0.693 nan 8.290 nan 0.000 0.537 67 Y N -0.504 119.621 120.300 -0.291 0.000 2.583 67 Y HA 0.706 5.255 4.550 -0.001 0.000 0.294 67 Y C 1.030 176.849 175.900 -0.135 0.000 1.170 67 Y CA -0.851 56.965 58.100 -0.474 0.000 1.265 67 Y CB 0.123 38.254 38.460 -0.548 0.000 1.119 67 Y HN 0.203 nan 8.280 nan 0.000 0.522 68 Q N 1.844 121.766 119.800 0.204 0.000 2.417 68 Q HA 0.074 4.413 4.340 -0.001 0.000 0.241 68 Q C 0.113 176.227 176.000 0.190 0.000 1.008 68 Q CA -0.084 55.822 55.803 0.173 0.000 0.901 68 Q CB 0.575 29.384 28.738 0.118 0.000 1.259 68 Q HN 0.319 nan 8.270 nan 0.000 0.489 69 E N 1.408 121.701 120.200 0.155 0.000 2.415 69 E HA -0.095 4.255 4.350 -0.001 0.000 0.262 69 E C 0.735 177.418 176.600 0.139 0.000 1.038 69 E CA 0.129 56.627 56.400 0.163 0.000 0.921 69 E CB 0.491 30.253 29.700 0.104 0.000 0.950 69 E HN 0.596 nan 8.360 nan 0.000 0.438 70 K N 1.814 122.289 120.400 0.125 0.000 2.103 70 K HA -0.210 4.110 4.320 -0.001 0.000 0.207 70 K C 1.212 177.831 176.600 0.032 0.000 1.048 70 K CA 1.536 57.851 56.287 0.048 0.000 0.930 70 K CB -0.041 32.419 32.500 -0.068 0.000 0.716 70 K HN 0.216 nan 8.250 nan 0.000 0.444 71 E N 1.119 121.338 120.200 0.032 0.000 2.150 71 E HA -0.085 4.265 4.350 -0.001 0.000 0.193 71 E C 1.986 178.606 176.600 0.032 0.000 0.985 71 E CA 0.971 57.385 56.400 0.024 0.000 0.814 71 E CB -0.053 29.660 29.700 0.022 0.000 0.752 71 E HN 0.127 nan 8.360 nan 0.000 0.466 72 V N 0.945 120.886 119.914 0.046 0.000 2.488 72 V HA -0.187 3.932 4.120 -0.001 0.000 0.246 72 V C 1.887 178.009 176.094 0.046 0.000 1.046 72 V CA 1.485 63.812 62.300 0.045 0.000 1.053 72 V CB -0.283 31.573 31.823 0.054 0.000 0.679 72 V HN 0.190 nan 8.190 nan 0.000 0.458 73 K N 0.602 121.036 120.400 0.057 0.000 2.057 73 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 73 K C 2.310 178.935 176.600 0.042 0.000 1.049 73 K CA 1.494 57.815 56.287 0.056 0.000 0.931 73 K CB -0.393 32.150 32.500 0.070 0.000 0.714 73 K HN 0.458 nan 8.250 nan 0.000 0.440 74 A N 1.611 124.451 122.820 0.033 0.000 1.898 74 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 74 A C 2.140 179.738 177.584 0.024 0.000 1.181 74 A CA 1.167 53.219 52.037 0.025 0.000 0.620 74 A CB -0.523 18.487 19.000 0.016 0.000 0.819 74 A HN 0.273 nan 8.150 nan 0.000 0.442 75 L N 0.197 121.434 121.223 0.023 0.000 2.017 75 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 75 L C 2.218 179.100 176.870 0.021 0.000 1.073 75 L CA 2.886 57.739 54.840 0.021 0.000 0.745 75 L CB -0.753 41.318 42.059 0.020 0.000 0.894 75 L HN 0.587 nan 8.230 nan 0.000 0.432 76 E N -0.446 119.768 120.200 0.025 0.000 2.077 76 E HA -0.242 4.108 4.350 -0.001 0.000 0.193 76 E C 2.079 178.692 176.600 0.022 0.000 0.989 76 E CA 1.281 57.695 56.400 0.023 0.000 0.800 76 E CB -0.240 29.477 29.700 0.028 0.000 0.746 76 E HN 0.654 nan 8.360 nan 0.000 0.452 77 A N 1.196 124.031 122.820 0.026 0.000 1.877 77 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 77 A C 2.432 180.031 177.584 0.025 0.000 1.186 77 A CA 1.887 53.940 52.037 0.026 0.000 0.620 77 A CB -0.922 18.096 19.000 0.030 0.000 0.822 77 A HN 0.429 nan 8.150 nan 0.000 0.443 78 A N -0.664 122.170 122.820 0.023 0.000 1.883 78 A HA -0.046 4.274 4.320 -0.001 0.000 0.217 78 A C 2.041 179.637 177.584 0.021 0.000 1.186 78 A CA 1.789 53.839 52.037 0.021 0.000 0.624 78 A CB -0.601 18.410 19.000 0.018 0.000 0.822 78 A HN 0.402 nan 8.150 nan 0.000 0.444 79 L N -0.423 120.811 121.223 0.019 0.000 2.083 79 L HA -0.115 4.224 4.340 -0.001 0.000 0.209 79 L C 2.983 179.867 176.870 0.022 0.000 1.083 79 L CA 1.842 56.693 54.840 0.018 0.000 0.752 79 L CB -0.868 41.200 42.059 0.015 0.000 0.899 79 L HN 0.399 nan 8.230 nan 0.000 0.433 80 A N -1.597 121.237 122.820 0.023 0.000 1.902 80 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 80 A C 2.447 180.051 177.584 0.034 0.000 1.181 80 A CA 1.924 53.977 52.037 0.028 0.000 0.623 80 A CB -1.289 17.724 19.000 0.023 0.000 0.818 80 A HN 0.526 nan 8.150 nan 0.000 0.443 81 C N -1.128 118.190 119.300 0.031 0.000 2.440 81 C HA 0.131 4.590 4.460 -0.001 0.000 0.278 81 C C 3.304 178.312 174.990 0.029 0.000 1.295 81 C CA 0.614 59.652 59.018 0.032 0.000 1.738 81 C CB -1.266 26.493 27.740 0.031 0.000 1.987 81 C HN 0.700 nan 8.230 nan 0.000 0.492 82 A N 0.384 123.220 122.820 0.025 0.000 1.972 82 A HA -0.163 4.156 4.320 -0.001 0.000 0.219 82 A C 2.146 179.744 177.584 0.024 0.000 1.169 82 A CA 1.234 53.284 52.037 0.022 0.000 0.635 82 A CB -0.458 18.553 19.000 0.019 0.000 0.810 82 A HN 0.682 nan 8.150 nan 0.000 0.446 83 R N -1.669 118.849 120.500 0.030 0.000 2.313 83 R HA 0.181 4.521 4.340 -0.001 0.000 0.199 83 R C 1.192 177.519 176.300 0.046 0.000 0.958 83 R CA 0.588 56.711 56.100 0.038 0.000 1.047 83 R CB 0.059 30.386 30.300 0.045 0.000 0.955 83 R HN 0.658 nan 8.270 nan 0.000 0.481 84 G N -0.552 108.274 108.800 0.043 0.000 2.367 84 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.181 84 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.181 84 G C 0.088 175.023 174.900 0.058 0.000 1.000 84 G CA -0.261 44.867 45.100 0.048 0.000 0.693 84 G HN 0.384 nan 8.290 nan 0.000 0.480 85 A N 0.674 123.529 122.820 0.058 0.000 2.477 85 A HA 0.534 4.853 4.320 -0.001 0.000 0.246 85 A C 1.033 178.648 177.584 0.053 0.000 1.078 85 A CA 0.910 52.983 52.037 0.059 0.000 0.770 85 A CB 0.287 19.316 19.000 0.047 0.000 1.011 85 A HN 0.183 nan 8.150 nan 0.000 0.494 86 D N 0.966 121.402 120.400 0.059 0.000 2.301 86 D HA 0.053 4.692 4.640 -0.001 0.000 0.206 86 D C 0.120 176.457 176.300 0.062 0.000 0.979 86 D CA 1.076 55.111 54.000 0.058 0.000 0.874 86 D CB 0.486 41.322 40.800 0.061 0.000 0.968 86 D HN 0.802 nan 8.370 nan 0.000 0.510 87 E N 0.090 120.322 120.200 0.053 0.000 2.383 87 E HA 0.486 4.836 4.350 -0.001 0.000 0.275 87 E C -1.376 175.235 176.600 0.019 0.000 0.918 87 E CA -0.763 55.662 56.400 0.041 0.000 0.764 87 E CB 3.522 33.239 29.700 0.029 0.000 1.252 87 E HN -0.220 nan 8.360 nan 0.000 0.449 88 V N 1.477 121.402 119.914 0.017 0.000 2.638 88 V HA 0.361 4.481 4.120 -0.001 0.000 0.306 88 V C -1.811 174.286 176.094 0.005 0.000 1.052 88 V CA -0.567 61.737 62.300 0.007 0.000 0.885 88 V CB 1.873 33.710 31.823 0.023 0.000 0.999 88 V HN 0.614 nan 8.190 nan 0.000 0.424 89 D N 7.608 127.998 120.400 -0.016 0.000 2.427 89 D HA 0.457 5.096 4.640 -0.001 0.000 0.226 89 D C 0.120 176.450 176.300 0.051 0.000 1.076 89 D CA 0.057 54.060 54.000 0.005 0.000 0.849 89 D CB 1.428 42.208 40.800 -0.035 0.000 1.052 89 D HN 0.778 nan 8.370 nan 0.000 0.515 90 M N -0.220 119.429 119.600 0.082 0.000 2.478 90 M HA 0.667 5.146 4.480 -0.001 0.000 0.327 90 M C -0.900 175.482 176.300 0.137 0.000 1.187 90 M CA -0.864 54.500 55.300 0.108 0.000 1.022 90 M CB 1.479 34.131 32.600 0.087 0.000 1.629 90 M HN -0.145 nan 8.290 nan 0.000 0.461 91 V N 3.562 123.563 119.914 0.146 0.000 2.532 91 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 91 V C 0.370 176.530 176.094 0.111 0.000 1.041 91 V CA -0.839 61.535 62.300 0.124 0.000 0.926 91 V CB 1.434 33.299 31.823 0.071 0.000 0.992 91 V HN 0.822 nan 8.190 nan 0.000 0.457 92 L N 3.015 124.311 121.223 0.122 0.000 2.472 92 L HA 0.280 4.620 4.340 -0.001 0.000 0.260 92 L C 0.711 177.687 176.870 0.177 0.000 1.209 92 L CA -0.472 54.460 54.840 0.153 0.000 0.817 92 L CB 0.207 42.344 42.059 0.131 0.000 1.106 92 L HN 0.651 nan 8.230 nan 0.000 0.479 93 H N 2.714 121.878 119.070 0.155 0.000 3.015 93 H HA 0.096 4.651 4.556 -0.001 0.000 0.268 93 H C 0.665 176.048 175.328 0.091 0.000 1.113 93 H CA 0.100 56.230 56.048 0.136 0.000 1.479 93 H CB 0.688 30.558 29.762 0.180 0.000 1.493 93 H HN 0.487 nan 8.280 nan 0.000 0.486 94 L N 3.646 124.972 121.223 0.172 0.000 2.275 94 L HA -0.029 4.311 4.340 -0.001 0.000 0.215 94 L C 2.467 179.485 176.870 0.247 0.000 1.119 94 L CA 0.977 55.958 54.840 0.235 0.000 0.790 94 L CB -0.153 41.959 42.059 0.089 0.000 0.919 94 L HN 0.611 nan 8.230 nan 0.000 0.443 95 G N -0.368 108.619 108.800 0.312 0.000 2.396 95 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 95 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 95 G C 1.770 176.745 174.900 0.124 0.000 1.166 95 G CA -0.016 45.223 45.100 0.233 0.000 0.793 95 G HN 0.108 nan 8.290 nan 0.000 0.533 96 R N 0.742 121.267 120.500 0.043 0.000 2.092 96 R HA 0.095 4.435 4.340 -0.001 0.000 0.231 96 R C 2.882 179.157 176.300 -0.042 0.000 1.119 96 R CA 1.145 57.089 56.100 -0.260 0.000 0.970 96 R CB -0.823 29.037 30.300 -0.735 0.000 0.864 96 R HN 0.345 nan 8.270 nan 0.000 0.440 97 A N 1.365 124.227 122.820 0.070 0.000 1.873 97 A HA -0.195 4.124 4.320 -0.001 0.000 0.215 97 A C 2.170 179.811 177.584 0.096 0.000 1.186 97 A CA 1.713 53.760 52.037 0.018 0.000 0.616 97 A CB -0.313 18.654 19.000 -0.055 0.000 0.823 97 A HN 0.118 nan 8.150 nan 0.000 0.442 98 K N 0.388 120.947 120.400 0.265 0.000 2.103 98 K HA -0.026 4.294 4.320 -0.001 0.000 0.207 98 K C 1.737 178.411 176.600 0.125 0.000 1.048 98 K CA 1.715 58.172 56.287 0.283 0.000 0.930 98 K CB -0.540 32.061 32.500 0.168 0.000 0.716 98 K HN 0.340 nan 8.250 nan 0.000 0.444 99 A N -0.696 122.158 122.820 0.057 0.000 2.206 99 A HA 0.243 4.562 4.320 -0.001 0.000 0.211 99 A C 1.372 178.961 177.584 0.008 0.000 1.158 99 A CA 0.880 52.926 52.037 0.015 0.000 0.761 99 A CB -0.659 18.325 19.000 -0.027 0.000 0.801 99 A HN 0.570 nan 8.150 nan 0.000 0.473 100 G N -0.348 108.459 108.800 0.012 0.000 2.147 100 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 100 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 100 G C -0.041 174.856 174.900 -0.005 0.000 1.005 100 G CA 0.325 45.426 45.100 0.001 0.000 0.713 100 G HN 0.507 nan 8.290 nan 0.000 0.515 101 D N 0.682 121.074 120.400 -0.013 0.000 2.551 101 D HA 0.334 4.974 4.640 -0.001 0.000 0.223 101 D C 2.004 178.331 176.300 0.045 0.000 1.144 101 D CA -0.385 53.619 54.000 0.006 0.000 1.025 101 D CB -0.305 40.475 40.800 -0.032 0.000 1.085 101 D HN 0.354 nan 8.370 nan 0.000 0.506 102 L N 1.295 122.534 121.223 0.028 0.000 2.131 102 L HA -0.134 4.206 4.340 -0.001 0.000 0.210 102 L C 1.672 178.568 176.870 0.044 0.000 1.092 102 L CA 0.717 55.573 54.840 0.026 0.000 0.759 102 L CB -0.082 41.980 42.059 0.005 0.000 0.903 102 L HN 0.165 nan 8.230 nan 0.000 0.435 103 D N -0.666 119.762 120.400 0.048 0.000 2.144 103 D HA -0.225 4.415 4.640 -0.001 0.000 0.199 103 D C 1.915 178.245 176.300 0.049 0.000 0.984 103 D CA 1.208 55.230 54.000 0.037 0.000 0.834 103 D CB -0.173 40.645 40.800 0.031 0.000 0.955 103 D HN 0.321 nan 8.370 nan 0.000 0.465 104 Y N 1.380 121.662 120.300 -0.030 0.000 2.145 104 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 104 Y C 2.208 178.098 175.900 -0.016 0.000 1.145 104 Y CA 1.333 59.412 58.100 -0.035 0.000 1.148 104 Y CB -0.217 38.198 38.460 -0.075 0.000 0.981 104 Y HN -0.095 nan 8.280 nan 0.000 0.507 105 L N 0.047 121.399 121.223 0.214 0.000 2.017 105 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 105 L C 2.544 179.434 176.870 0.033 0.000 1.073 105 L CA 2.019 56.945 54.840 0.142 0.000 0.745 105 L CB -0.753 41.367 42.059 0.102 0.000 0.894 105 L HN 0.307 nan 8.230 nan 0.000 0.432 106 E N 0.427 120.634 120.200 0.011 0.000 2.077 106 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 106 E C 2.224 178.800 176.600 -0.040 0.000 0.989 106 E CA 1.204 57.598 56.400 -0.009 0.000 0.800 106 E CB 0.027 29.723 29.700 -0.007 0.000 0.746 106 E HN 0.458 nan 8.360 nan 0.000 0.452 107 A N 1.615 124.384 122.820 -0.086 0.000 1.902 107 A HA -0.249 4.071 4.320 -0.001 0.000 0.217 107 A C 1.969 179.462 177.584 -0.151 0.000 1.181 107 A CA 1.835 53.794 52.037 -0.130 0.000 0.623 107 A CB -0.651 18.234 19.000 -0.192 0.000 0.818 107 A HN 0.553 nan 8.150 nan 0.000 0.443 108 E N -0.433 119.648 120.200 -0.198 0.000 2.107 108 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 108 E C 1.644 178.223 176.600 -0.035 0.000 0.982 108 E CA 1.248 57.568 56.400 -0.134 0.000 0.809 108 E CB -0.503 29.129 29.700 -0.114 0.000 0.756 108 E HN 0.248 nan 8.360 nan 0.000 0.459 109 V N 1.427 121.334 119.914 -0.011 0.000 2.358 109 V HA -0.229 3.890 4.120 -0.001 0.000 0.246 109 V C 2.617 178.714 176.094 0.006 0.000 1.047 109 V CA 2.015 64.325 62.300 0.016 0.000 1.035 109 V CB -0.604 31.235 31.823 0.026 0.000 0.658 109 V HN 0.212 nan 8.190 nan 0.000 0.452 110 R N 1.196 121.689 120.500 -0.011 0.000 2.081 110 R HA -0.095 4.245 4.340 -0.001 0.000 0.235 110 R C 2.139 178.432 176.300 -0.011 0.000 1.131 110 R CA 1.948 58.041 56.100 -0.011 0.000 0.960 110 R CB -1.014 29.273 30.300 -0.021 0.000 0.856 110 R HN 0.438 nan 8.270 nan 0.000 0.436 111 A N -0.315 122.491 122.820 -0.024 0.000 1.877 111 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 111 A C 2.340 179.923 177.584 -0.000 0.000 1.186 111 A CA 1.856 53.882 52.037 -0.019 0.000 0.620 111 A CB -0.753 18.226 19.000 -0.034 0.000 0.822 111 A HN 0.185 nan 8.150 nan 0.000 0.443 112 V N 0.085 120.004 119.914 0.008 0.000 2.358 112 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 112 V C 2.639 178.748 176.094 0.024 0.000 1.047 112 V CA 2.291 64.604 62.300 0.022 0.000 1.035 112 V CB -0.870 30.973 31.823 0.034 0.000 0.658 112 V HN 0.686 nan 8.190 nan 0.000 0.452 113 R N 1.123 121.637 120.500 0.023 0.000 2.096 113 R HA -0.216 4.123 4.340 -0.001 0.000 0.240 113 R C 2.063 178.376 176.300 0.022 0.000 1.139 113 R CA 2.174 58.289 56.100 0.027 0.000 0.952 113 R CB -0.552 29.761 30.300 0.023 0.000 0.854 113 R HN 0.619 nan 8.270 nan 0.000 0.436 114 E N -0.727 119.482 120.200 0.014 0.000 2.274 114 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 114 E C 1.782 178.390 176.600 0.014 0.000 0.996 114 E CA 0.870 57.277 56.400 0.012 0.000 0.840 114 E CB -0.040 29.663 29.700 0.005 0.000 0.772 114 E HN 0.530 nan 8.360 nan 0.000 0.491 115 A N 1.105 123.935 122.820 0.015 0.000 1.970 115 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 115 A C 1.612 179.209 177.584 0.021 0.000 1.170 115 A CA 0.950 52.998 52.037 0.017 0.000 0.645 115 A CB 0.138 19.148 19.000 0.018 0.000 0.816 115 A HN 0.161 nan 8.150 nan 0.000 0.447 116 V N -3.625 116.304 119.914 0.025 0.000 2.361 116 V HA 0.331 4.451 4.120 -0.001 0.000 0.252 116 V C -1.957 174.157 176.094 0.033 0.000 0.986 116 V CA -1.041 61.276 62.300 0.030 0.000 1.033 116 V CB 0.768 32.612 31.823 0.034 0.000 1.282 116 V HN 0.211 nan 8.190 nan 0.000 0.514 117 P HA -0.123 nan 4.420 nan 0.000 0.225 117 P C 0.998 178.319 177.300 0.035 0.000 1.148 117 P CA 1.248 64.366 63.100 0.030 0.000 0.779 117 P CB 0.434 32.148 31.700 0.023 0.000 0.780 118 Q N -0.956 118.865 119.800 0.035 0.000 2.356 118 Q HA 0.306 4.646 4.340 -0.001 0.000 0.205 118 Q C 0.988 177.018 176.000 0.049 0.000 0.901 118 Q CA -0.200 55.626 55.803 0.039 0.000 0.938 118 Q CB 0.360 29.117 28.738 0.033 0.000 1.081 118 Q HN 0.164 nan 8.270 nan 0.000 0.517 119 A N 0.707 123.558 122.820 0.052 0.000 2.252 119 A HA 0.486 4.805 4.320 -0.001 0.000 0.305 119 A C -0.200 177.433 177.584 0.082 0.000 1.097 119 A CA -0.508 51.567 52.037 0.063 0.000 0.849 119 A CB 0.890 19.923 19.000 0.054 0.000 1.142 119 A HN 0.056 nan 8.150 nan 0.000 0.499 120 V N 1.334 121.307 119.914 0.099 0.000 2.432 120 V HA 0.271 4.390 4.120 -0.001 0.000 0.271 120 V C -0.362 175.803 176.094 0.118 0.000 1.046 120 V CA -0.128 62.256 62.300 0.140 0.000 0.945 120 V CB 0.757 32.684 31.823 0.172 0.000 0.992 120 V HN 0.668 nan 8.190 nan 0.000 0.471 121 L N 7.607 128.913 121.223 0.138 0.000 2.280 121 L HA 0.528 4.868 4.340 -0.001 0.000 0.287 121 L C -0.132 176.832 176.870 0.157 0.000 1.023 121 L CA 0.049 54.957 54.840 0.114 0.000 0.819 121 L CB 0.844 42.957 42.059 0.091 0.000 1.212 121 L HN 0.531 nan 8.230 nan 0.000 0.420 122 K N 4.628 125.097 120.400 0.115 0.000 2.164 122 K HA 0.658 4.977 4.320 -0.001 0.000 0.258 122 K C -1.320 175.349 176.600 0.114 0.000 0.951 122 K CA -0.936 55.435 56.287 0.141 0.000 0.844 122 K CB 2.517 35.035 32.500 0.030 0.000 1.099 122 K HN 0.371 nan 8.250 nan 0.000 0.435 123 V N 4.454 124.446 119.914 0.130 0.000 2.378 123 V HA 0.316 4.436 4.120 -0.001 0.000 0.288 123 V C -0.087 176.076 176.094 0.115 0.000 1.016 123 V CA -0.828 61.538 62.300 0.110 0.000 0.840 123 V CB 1.149 33.028 31.823 0.093 0.000 0.994 123 V HN 0.649 nan 8.190 nan 0.000 0.431 124 I N 5.763 126.407 120.570 0.123 0.000 2.396 124 I HA 0.187 4.357 4.170 -0.001 0.000 0.289 124 I C 0.987 177.183 176.117 0.131 0.000 1.056 124 I CA 0.025 61.406 61.300 0.134 0.000 1.365 124 I CB 1.061 39.160 38.000 0.166 0.000 1.407 124 I HN 0.582 nan 8.210 nan 0.000 0.509 125 L N 4.230 125.531 121.223 0.130 0.000 2.477 125 L HA 0.141 4.481 4.340 -0.001 0.000 0.220 125 L C 0.667 177.697 176.870 0.267 0.000 1.106 125 L CA 0.093 55.015 54.840 0.137 0.000 0.851 125 L CB -0.310 41.799 42.059 0.084 0.000 0.994 125 L HN 0.643 nan 8.230 nan 0.000 0.462 126 E N 1.375 121.713 120.200 0.230 0.000 2.222 126 E HA -0.232 4.118 4.350 -0.001 0.000 0.189 126 E C 1.215 177.991 176.600 0.294 0.000 1.415 126 E CA 0.641 57.179 56.400 0.232 0.000 0.689 126 E CB -0.995 28.886 29.700 0.303 0.000 1.107 126 E HN 0.587 nan 8.360 nan 0.000 0.350 127 T N -2.505 112.178 114.554 0.215 0.000 2.869 127 T HA -0.193 4.157 4.350 -0.001 0.000 0.270 127 T C 1.924 176.684 174.700 0.100 0.000 1.082 127 T CA 1.262 63.499 62.100 0.228 0.000 1.123 127 T CB -0.364 68.580 68.868 0.126 0.000 0.856 127 T HN 0.462 nan 8.240 nan 0.000 0.499 128 G N -0.304 108.448 108.800 -0.080 0.000 2.479 128 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.220 128 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.220 128 G C 0.937 175.621 174.900 -0.360 0.000 1.115 128 G CA 0.426 45.377 45.100 -0.248 0.000 0.757 128 G HN 0.626 nan 8.290 nan 0.000 0.560 129 Y N -0.962 119.138 120.300 -0.333 0.000 2.457 129 Y HA 0.428 4.977 4.550 -0.001 0.000 0.263 129 Y C 0.063 175.438 175.900 -0.875 0.000 1.164 129 Y CA -1.038 56.649 58.100 -0.688 0.000 1.274 129 Y CB 0.148 37.974 38.460 -1.058 0.000 1.097 129 Y HN 0.029 nan 8.280 nan 0.000 0.523 130 F N -1.384 118.645 119.950 0.131 0.000 2.593 130 F HA 0.486 5.012 4.527 -0.001 0.000 0.320 130 F C 0.493 176.324 175.800 0.050 0.000 1.060 130 F CA -1.877 56.176 58.000 0.088 0.000 0.940 130 F CB 0.974 40.025 39.000 0.085 0.000 1.268 130 F HN -0.330 nan 8.300 nan 0.000 0.475 131 S N 0.614 116.463 115.700 0.249 0.000 2.645 131 S HA 0.386 4.856 4.470 -0.001 0.000 0.266 131 S C -2.217 172.458 174.600 0.125 0.000 1.258 131 S CA -1.025 57.258 58.200 0.139 0.000 0.990 131 S CB 1.485 64.748 63.200 0.106 0.000 0.967 131 S HN 0.364 nan 8.310 nan 0.000 0.556 132 P HA -0.081 nan 4.420 nan 0.000 0.215 132 P C 1.051 178.380 177.300 0.048 0.000 1.157 132 P CA 1.291 64.426 63.100 0.059 0.000 0.868 132 P CB -0.025 31.700 31.700 0.040 0.000 0.788 133 E N -0.323 119.904 120.200 0.045 0.000 2.110 133 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 133 E C 1.945 178.561 176.600 0.025 0.000 0.988 133 E CA 1.200 57.618 56.400 0.031 0.000 0.804 133 E CB -0.720 28.999 29.700 0.031 0.000 0.745 133 E HN 0.415 nan 8.360 nan 0.000 0.458 134 E N 0.085 120.315 120.200 0.049 0.000 2.072 134 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 134 E C 2.086 178.650 176.600 -0.060 0.000 0.985 134 E CA 0.830 57.240 56.400 0.017 0.000 0.801 134 E CB -0.132 29.643 29.700 0.125 0.000 0.750 134 E HN 0.257 nan 8.360 nan 0.000 0.452 135 I N 1.150 121.722 120.570 0.003 0.000 2.264 135 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 135 I C 2.529 178.627 176.117 -0.031 0.000 1.111 135 I CA 0.944 62.231 61.300 -0.020 0.000 1.382 135 I CB -0.321 37.714 38.000 0.059 0.000 1.060 135 I HN 0.094 nan 8.210 nan 0.000 0.418 136 A N 0.843 123.657 122.820 -0.010 0.000 1.933 136 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 136 A C 2.414 179.984 177.584 -0.024 0.000 1.175 136 A CA 1.423 53.454 52.037 -0.010 0.000 0.628 136 A CB -0.508 18.492 19.000 -0.000 0.000 0.814 136 A HN 0.323 nan 8.150 nan 0.000 0.444 137 R N -0.548 119.931 120.500 -0.036 0.000 2.092 137 R HA 0.024 4.364 4.340 -0.001 0.000 0.231 137 R C 2.015 178.279 176.300 -0.060 0.000 1.119 137 R CA 1.246 57.322 56.100 -0.041 0.000 0.970 137 R CB -0.458 29.817 30.300 -0.040 0.000 0.864 137 R HN 0.515 nan 8.270 nan 0.000 0.440 138 L N 0.071 121.232 121.223 -0.104 0.000 2.056 138 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 138 L C 2.687 179.524 176.870 -0.056 0.000 1.078 138 L CA 1.174 55.943 54.840 -0.119 0.000 0.749 138 L CB -0.675 41.244 42.059 -0.233 0.000 0.901 138 L HN 0.214 nan 8.230 nan 0.000 0.433 139 A N 0.073 122.869 122.820 -0.039 0.000 1.902 139 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 139 A C 2.198 179.778 177.584 -0.008 0.000 1.181 139 A CA 1.852 53.882 52.037 -0.011 0.000 0.623 139 A CB -0.430 18.568 19.000 -0.004 0.000 0.818 139 A HN 0.361 nan 8.150 nan 0.000 0.443 140 E N 0.233 120.425 120.200 -0.014 0.000 2.077 140 E HA -0.064 4.285 4.350 -0.001 0.000 0.193 140 E C 2.029 178.625 176.600 -0.007 0.000 0.989 140 E CA 1.541 57.935 56.400 -0.010 0.000 0.800 140 E CB -0.455 29.239 29.700 -0.011 0.000 0.746 140 E HN 0.476 nan 8.360 nan 0.000 0.452 141 A N 0.598 123.412 122.820 -0.009 0.000 1.898 141 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 141 A C 2.413 180.000 177.584 0.005 0.000 1.181 141 A CA 1.954 53.989 52.037 -0.003 0.000 0.620 141 A CB -0.928 18.070 19.000 -0.003 0.000 0.819 141 A HN 0.364 nan 8.150 nan 0.000 0.442 142 A N -0.054 122.771 122.820 0.008 0.000 1.902 142 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 142 A C 2.110 179.706 177.584 0.020 0.000 1.181 142 A CA 1.493 53.543 52.037 0.022 0.000 0.623 142 A CB -0.573 18.446 19.000 0.031 0.000 0.818 142 A HN 0.498 nan 8.150 nan 0.000 0.443 143 I N -0.953 119.624 120.570 0.011 0.000 2.252 143 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 143 I C 2.704 178.824 176.117 0.005 0.000 1.102 143 I CA 1.174 62.477 61.300 0.006 0.000 1.385 143 I CB -0.344 37.654 38.000 -0.002 0.000 1.064 143 I HN 0.281 nan 8.210 nan 0.000 0.414 144 R N 0.621 121.122 120.500 0.003 0.000 2.120 144 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 144 R C 2.227 178.528 176.300 0.002 0.000 1.123 144 R CA 1.380 57.480 56.100 0.001 0.000 0.975 144 R CB -0.578 29.721 30.300 -0.001 0.000 0.866 144 R HN 0.437 nan 8.270 nan 0.000 0.446 145 G N -0.817 107.986 108.800 0.006 0.000 2.744 145 G HA2 0.083 4.042 3.960 -0.001 0.000 0.211 145 G HA3 0.083 4.042 3.960 -0.001 0.000 0.211 145 G C 0.835 175.742 174.900 0.012 0.000 1.143 145 G CA 0.587 45.690 45.100 0.006 0.000 0.788 145 G HN 0.487 nan 8.290 nan 0.000 0.534 146 G N -1.482 107.328 108.800 0.016 0.000 2.154 146 G HA2 0.184 4.144 3.960 -0.001 0.000 0.186 146 G HA3 0.184 4.144 3.960 -0.001 0.000 0.186 146 G C 0.454 175.375 174.900 0.035 0.000 1.000 146 G CA 0.103 45.216 45.100 0.022 0.000 0.664 146 G HN 1.255 nan 8.290 nan 0.000 0.513 147 A N 0.182 123.027 122.820 0.041 0.000 2.498 147 A HA 0.502 4.822 4.320 -0.001 0.000 0.239 147 A C 1.173 178.794 177.584 0.062 0.000 1.068 147 A CA 1.025 53.101 52.037 0.065 0.000 0.766 147 A CB 0.303 19.345 19.000 0.069 0.000 1.003 147 A HN 0.222 nan 8.150 nan 0.000 0.497 148 D N 0.411 120.878 120.400 0.111 0.000 2.277 148 D HA 0.161 4.800 4.640 -0.001 0.000 0.209 148 D C -0.476 175.837 176.300 0.021 0.000 0.970 148 D CA 1.252 55.306 54.000 0.090 0.000 0.874 148 D CB 0.173 41.093 40.800 0.200 0.000 0.982 148 D HN 0.482 nan 8.370 nan 0.000 0.504 149 F N 0.065 120.032 119.950 0.027 0.000 2.588 149 F HA 0.422 4.949 4.527 -0.001 0.000 0.314 149 F C -0.513 175.304 175.800 0.028 0.000 1.069 149 F CA -0.867 57.148 58.000 0.025 0.000 0.931 149 F CB 2.007 41.024 39.000 0.028 0.000 1.260 149 F HN -0.383 nan 8.300 nan 0.000 0.465 150 L N 3.111 124.468 121.223 0.223 0.000 2.298 150 L HA 0.486 4.826 4.340 -0.001 0.000 0.284 150 L C -0.536 176.440 176.870 0.176 0.000 1.013 150 L CA -0.648 54.280 54.840 0.147 0.000 0.824 150 L CB 1.712 43.818 42.059 0.079 0.000 1.221 150 L HN 0.504 nan 8.230 nan 0.000 0.418 151 K N 1.025 121.514 120.400 0.148 0.000 2.206 151 K HA 0.292 4.611 4.320 -0.001 0.000 0.264 151 K C 1.077 177.742 176.600 0.108 0.000 0.967 151 K CA -0.376 55.986 56.287 0.125 0.000 0.844 151 K CB 1.761 34.324 32.500 0.105 0.000 1.099 151 K HN 0.671 nan 8.250 nan 0.000 0.441 152 T N -0.539 114.070 114.554 0.092 0.000 2.821 152 T HA 0.002 4.352 4.350 -0.001 0.000 0.267 152 T C 0.296 175.048 174.700 0.088 0.000 1.046 152 T CA 0.622 62.772 62.100 0.082 0.000 1.139 152 T CB -0.065 68.838 68.868 0.058 0.000 0.871 152 T HN 0.415 nan 8.240 nan 0.000 0.454 153 S N -0.210 115.544 115.700 0.090 0.000 2.565 153 S HA 0.470 4.939 4.470 -0.001 0.000 0.269 153 S C 0.728 175.411 174.600 0.137 0.000 1.153 153 S CA -0.336 57.914 58.200 0.084 0.000 0.835 153 S CB 1.807 65.030 63.200 0.039 0.000 1.122 153 S HN 0.467 nan 8.310 nan 0.000 0.462 154 T N -1.773 112.870 114.554 0.149 0.000 3.044 154 T HA 0.417 4.767 4.350 -0.001 0.000 0.255 154 T C 1.501 176.428 174.700 0.379 0.000 1.073 154 T CA 1.001 63.269 62.100 0.279 0.000 1.125 154 T CB -0.278 68.568 68.868 -0.037 0.000 0.908 154 T HN 1.942 nan 8.240 nan 0.000 0.480 155 G N 0.523 109.423 108.800 0.167 0.000 2.176 155 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.232 155 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.232 155 G C 0.346 175.115 174.900 -0.219 0.000 0.986 155 G CA 0.112 45.214 45.100 0.004 0.000 0.643 155 G HN 0.525 nan 8.290 nan 0.000 0.522 156 F N 1.199 121.099 119.950 -0.084 0.000 2.746 156 F HA 0.488 5.014 4.527 -0.001 0.000 0.320 156 F C 1.837 177.563 175.800 -0.124 0.000 1.097 156 F CA -0.003 57.928 58.000 -0.115 0.000 1.195 156 F CB 0.580 39.467 39.000 -0.189 0.000 1.056 156 F HN 0.357 nan 8.300 nan 0.000 0.562 157 G N 0.599 109.402 108.800 0.004 0.000 2.543 157 G HA2 0.281 4.240 3.960 -0.001 0.000 0.267 157 G HA3 0.281 4.240 3.960 -0.001 0.000 0.267 157 G C -1.403 173.376 174.900 -0.202 0.000 1.406 157 G CA -0.617 44.414 45.100 -0.114 0.000 1.048 157 G HN -0.076 nan 8.290 nan 0.000 0.548 158 P HA 0.066 nan 4.420 nan 0.000 0.218 158 P C 0.482 177.662 177.300 -0.201 0.000 1.149 158 P CA 1.013 63.928 63.100 -0.309 0.000 0.817 158 P CB 0.111 31.527 31.700 -0.474 0.000 0.785 159 R N -3.595 116.792 120.500 -0.190 0.000 2.756 159 R HA 0.639 4.979 4.340 -0.001 0.000 0.273 159 R C -0.278 175.965 176.300 -0.095 0.000 1.030 159 R CA -0.890 55.135 56.100 -0.124 0.000 0.887 159 R CB 0.070 30.305 30.300 -0.107 0.000 1.274 159 R HN -0.095 nan 8.270 nan 0.000 0.461 160 G N -0.060 108.699 108.800 -0.068 0.000 2.736 160 G HA2 0.597 4.556 3.960 -0.001 0.000 0.229 160 G HA3 0.597 4.556 3.960 -0.001 0.000 0.229 160 G C -0.625 174.260 174.900 -0.025 0.000 1.380 160 G CA -0.580 44.495 45.100 -0.042 0.000 1.040 160 G HN 0.724 nan 8.290 nan 0.000 0.568 161 A N -0.480 122.333 122.820 -0.011 0.000 2.445 161 A HA 0.551 4.870 4.320 -0.001 0.000 0.242 161 A C 0.708 178.288 177.584 -0.007 0.000 1.075 161 A CA 0.568 52.606 52.037 0.000 0.000 0.777 161 A CB 0.002 19.007 19.000 0.008 0.000 1.013 161 A HN 1.655 nan 8.150 nan 0.000 0.493 162 S N 1.388 117.088 115.700 -0.000 0.000 2.600 162 S HA 0.569 5.039 4.470 -0.001 0.000 0.300 162 S C 0.668 175.269 174.600 0.001 0.000 1.087 162 S CA -0.794 57.403 58.200 -0.004 0.000 0.965 162 S CB 1.062 64.259 63.200 -0.004 0.000 1.089 162 S HN 0.537 nan 8.310 nan 0.000 0.496 163 L N 0.815 122.037 121.223 -0.002 0.000 2.131 163 L HA -0.071 4.268 4.340 -0.001 0.000 0.210 163 L C 2.848 179.720 176.870 0.003 0.000 1.092 163 L CA 1.781 56.621 54.840 -0.001 0.000 0.759 163 L CB -0.510 41.547 42.059 -0.004 0.000 0.903 163 L HN 0.948 nan 8.230 nan 0.000 0.435 164 E N 0.417 120.619 120.200 0.004 0.000 2.077 164 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 164 E C 1.593 178.201 176.600 0.014 0.000 0.989 164 E CA 1.517 57.922 56.400 0.008 0.000 0.800 164 E CB 0.130 29.836 29.700 0.009 0.000 0.746 164 E HN 0.416 nan 8.360 nan 0.000 0.452 165 D N 0.135 120.546 120.400 0.018 0.000 2.092 165 D HA -0.158 4.482 4.640 -0.001 0.000 0.193 165 D C 2.117 178.431 176.300 0.025 0.000 0.994 165 D CA 1.393 55.410 54.000 0.027 0.000 0.828 165 D CB -0.386 40.432 40.800 0.031 0.000 0.963 165 D HN 0.111 nan 8.370 nan 0.000 0.450 166 V N 1.566 121.491 119.914 0.020 0.000 2.287 166 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 166 V C 2.558 178.658 176.094 0.011 0.000 1.053 166 V CA 2.000 64.310 62.300 0.018 0.000 1.027 166 V CB -0.934 30.896 31.823 0.012 0.000 0.646 166 V HN 0.199 nan 8.190 nan 0.000 0.447 167 A N -0.352 122.472 122.820 0.007 0.000 1.908 167 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 167 A C 2.279 179.866 177.584 0.005 0.000 1.181 167 A CA 2.248 54.287 52.037 0.003 0.000 0.627 167 A CB -0.595 18.406 19.000 0.002 0.000 0.818 167 A HN 0.532 nan 8.150 nan 0.000 0.445 168 L N -0.570 120.659 121.223 0.010 0.000 2.017 168 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 168 L C 2.391 179.267 176.870 0.010 0.000 1.073 168 L CA 1.494 56.341 54.840 0.011 0.000 0.745 168 L CB -0.239 41.831 42.059 0.018 0.000 0.894 168 L HN 0.422 nan 8.230 nan 0.000 0.432 169 L N -1.108 120.123 121.223 0.014 0.000 2.046 169 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 169 L C 2.480 179.350 176.870 0.001 0.000 1.077 169 L CA 0.918 55.766 54.840 0.013 0.000 0.747 169 L CB -0.556 41.518 42.059 0.026 0.000 0.896 169 L HN 0.140 nan 8.230 nan 0.000 0.432 170 V N -0.043 119.869 119.914 -0.002 0.000 2.343 170 V HA -0.292 3.828 4.120 -0.001 0.000 0.247 170 V C 2.680 178.766 176.094 -0.014 0.000 1.051 170 V CA 1.993 64.285 62.300 -0.013 0.000 1.036 170 V CB -0.627 31.188 31.823 -0.013 0.000 0.654 170 V HN 0.459 nan 8.190 nan 0.000 0.451 171 R N -0.063 120.432 120.500 -0.008 0.000 2.073 171 R HA -0.136 4.204 4.340 -0.001 0.000 0.234 171 R C 2.204 178.500 176.300 -0.008 0.000 1.134 171 R CA 1.867 57.962 56.100 -0.007 0.000 0.952 171 R CB -0.431 29.868 30.300 -0.003 0.000 0.850 171 R HN 0.345 nan 8.270 nan 0.000 0.433 172 V N 1.218 121.129 119.914 -0.005 0.000 2.343 172 V HA -0.211 3.908 4.120 -0.001 0.000 0.247 172 V C 2.490 178.578 176.094 -0.010 0.000 1.051 172 V CA 1.889 64.185 62.300 -0.006 0.000 1.036 172 V CB -0.718 31.103 31.823 -0.003 0.000 0.654 172 V HN 0.594 nan 8.190 nan 0.000 0.451 173 A N -1.465 121.346 122.820 -0.015 0.000 1.933 173 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 173 A C 1.395 178.964 177.584 -0.026 0.000 1.175 173 A CA 1.225 53.248 52.037 -0.023 0.000 0.628 173 A CB -0.331 18.648 19.000 -0.035 0.000 0.814 173 A HN 0.580 nan 8.150 nan 0.000 0.444 174 Q N -2.629 117.157 119.800 -0.023 0.000 2.453 174 Q HA -0.248 4.092 4.340 -0.001 0.000 0.294 174 Q C 0.911 176.894 176.000 -0.028 0.000 1.295 174 Q CA 1.435 57.225 55.803 -0.022 0.000 0.853 174 Q CB -2.386 26.343 28.738 -0.016 0.000 1.193 174 Q HN 1.802 nan 8.270 nan 0.000 0.461 175 G N -0.586 108.191 108.800 -0.039 0.000 2.189 175 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.267 175 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.267 175 G C 0.917 175.785 174.900 -0.053 0.000 0.975 175 G CA 0.768 45.839 45.100 -0.048 0.000 0.644 175 G HN 0.488 nan 8.290 nan 0.000 0.537 176 R N 0.190 120.662 120.500 -0.047 0.000 2.236 176 R HA 0.495 4.835 4.340 -0.001 0.000 0.208 176 R C 1.162 177.423 176.300 -0.063 0.000 1.036 176 R CA 1.191 57.265 56.100 -0.044 0.000 1.001 176 R CB 0.140 30.422 30.300 -0.029 0.000 0.896 176 R HN 0.874 nan 8.270 nan 0.000 0.464 177 A N 0.165 122.929 122.820 -0.092 0.000 2.612 177 A HA 0.379 4.699 4.320 -0.001 0.000 0.293 177 A C -1.305 176.140 177.584 -0.231 0.000 1.075 177 A CA -0.835 51.114 52.037 -0.146 0.000 0.680 177 A CB 1.382 20.331 19.000 -0.085 0.000 1.279 177 A HN 0.025 nan 8.150 nan 0.000 0.411 178 Q N -0.318 119.200 119.800 -0.469 0.000 2.199 178 Q HA 0.658 4.998 4.340 -0.001 0.000 0.232 178 Q C -0.889 174.901 176.000 -0.351 0.000 0.969 178 Q CA -0.790 54.648 55.803 -0.608 0.000 0.925 178 Q CB 1.787 29.725 28.738 -1.334 0.000 1.198 178 Q HN 0.501 nan 8.270 nan 0.000 0.494 179 V N 1.127 120.981 119.914 -0.100 0.000 2.540 179 V HA 0.364 4.484 4.120 -0.001 0.000 0.302 179 V C -0.687 175.586 176.094 0.299 0.000 1.035 179 V CA -0.756 61.619 62.300 0.125 0.000 0.873 179 V CB 1.740 33.594 31.823 0.051 0.000 0.992 179 V HN 0.580 nan 8.190 nan 0.000 0.428 180 K N 3.404 123.996 120.400 0.319 0.000 2.358 180 K HA 0.781 5.101 4.320 -0.001 0.000 0.260 180 K C -0.421 176.239 176.600 0.100 0.000 0.956 180 K CA -0.451 55.953 56.287 0.195 0.000 0.834 180 K CB 1.569 34.116 32.500 0.079 0.000 1.102 180 K HN 0.849 nan 8.250 nan 0.000 0.431 181 A N 3.148 126.007 122.820 0.064 0.000 2.276 181 A HA 0.710 5.030 4.320 -0.001 0.000 0.300 181 A C -0.803 176.794 177.584 0.022 0.000 1.235 181 A CA -0.423 51.637 52.037 0.039 0.000 0.867 181 A CB 0.808 19.822 19.000 0.023 0.000 1.137 181 A HN 0.794 nan 8.150 nan 0.000 0.527 182 A N 1.812 124.647 122.820 0.024 0.000 2.498 182 A HA 0.942 5.262 4.320 -0.001 0.000 0.298 182 A C 0.218 177.807 177.584 0.009 0.000 1.075 182 A CA -0.106 51.941 52.037 0.015 0.000 0.714 182 A CB 1.159 20.180 19.000 0.034 0.000 1.299 182 A HN 2.807 nan 8.150 nan 0.000 0.407 183 G N -0.415 108.380 108.800 -0.009 0.000 3.019 183 G HA2 0.463 4.422 3.960 -0.001 0.000 0.686 183 G HA3 0.463 4.422 3.960 -0.001 0.000 0.686 183 G C 1.279 176.154 174.900 -0.042 0.000 1.056 183 G CA 0.778 45.861 45.100 -0.028 0.000 0.774 183 G HN 2.838 nan 8.290 nan 0.000 0.583 184 G N 0.224 108.987 108.800 -0.060 0.000 2.166 184 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.260 184 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.260 184 G C 0.583 175.455 174.900 -0.046 0.000 0.986 184 G CA 0.767 45.833 45.100 -0.057 0.000 0.683 184 G HN 1.710 nan 8.290 nan 0.000 0.527 185 I N 0.479 121.023 120.570 -0.044 0.000 2.269 185 I HA 0.312 4.482 4.170 -0.001 0.000 0.293 185 I C 1.372 177.465 176.117 -0.041 0.000 1.106 185 I CA -0.179 61.099 61.300 -0.036 0.000 1.248 185 I CB 0.564 38.545 38.000 -0.032 0.000 1.444 185 I HN 0.091 nan 8.210 nan 0.000 0.497 186 R N 3.160 123.639 120.500 -0.036 0.000 2.549 186 R HA 0.134 4.474 4.340 -0.001 0.000 0.344 186 R C -0.423 175.864 176.300 -0.023 0.000 0.979 186 R CA -0.188 55.891 56.100 -0.034 0.000 1.140 186 R CB 0.503 30.780 30.300 -0.039 0.000 1.377 186 R HN 0.584 nan 8.270 nan 0.000 0.541 187 D N -0.322 120.068 120.400 -0.018 0.000 2.732 187 D HA 0.095 4.735 4.640 -0.001 0.000 0.229 187 D C 0.184 176.482 176.300 -0.004 0.000 1.152 187 D CA -0.733 53.261 54.000 -0.010 0.000 0.854 187 D CB 1.926 42.719 40.800 -0.010 0.000 1.590 187 D HN -0.195 nan 8.370 nan 0.000 0.468 188 R N 1.545 122.047 120.500 0.004 0.000 2.092 188 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 188 R C 1.740 178.044 176.300 0.007 0.000 1.119 188 R CA 1.605 57.712 56.100 0.011 0.000 0.970 188 R CB 0.022 30.333 30.300 0.019 0.000 0.864 188 R HN 0.689 nan 8.270 nan 0.000 0.440 189 E N -0.565 119.637 120.200 0.003 0.000 2.077 189 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 189 E C 1.338 177.936 176.600 -0.004 0.000 0.989 189 E CA 1.821 58.221 56.400 0.001 0.000 0.800 189 E CB 0.048 29.747 29.700 -0.001 0.000 0.746 189 E HN 0.316 nan 8.360 nan 0.000 0.452 190 T N 0.588 115.139 114.554 -0.006 0.000 2.708 190 T HA -0.132 4.218 4.350 -0.001 0.000 0.266 190 T C 1.869 176.563 174.700 -0.010 0.000 1.037 190 T CA 1.359 63.454 62.100 -0.009 0.000 1.146 190 T CB -0.359 68.502 68.868 -0.012 0.000 0.865 190 T HN 0.359 nan 8.240 nan 0.000 0.435 191 A N 1.342 124.157 122.820 -0.007 0.000 1.883 191 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 191 A C 2.320 179.896 177.584 -0.014 0.000 1.186 191 A CA 1.357 53.390 52.037 -0.006 0.000 0.624 191 A CB -0.937 18.066 19.000 0.005 0.000 0.822 191 A HN 0.483 nan 8.150 nan 0.000 0.444 192 L N -1.248 119.969 121.223 -0.009 0.000 2.083 192 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 192 L C 2.877 179.732 176.870 -0.025 0.000 1.083 192 L CA 1.431 56.261 54.840 -0.017 0.000 0.752 192 L CB -0.493 41.563 42.059 -0.005 0.000 0.899 192 L HN 0.366 nan 8.230 nan 0.000 0.433 193 R N -0.411 120.078 120.500 -0.018 0.000 2.092 193 R HA -0.115 4.224 4.340 -0.001 0.000 0.231 193 R C 2.289 178.576 176.300 -0.022 0.000 1.119 193 R CA 1.314 57.404 56.100 -0.017 0.000 0.970 193 R CB -0.284 30.009 30.300 -0.012 0.000 0.864 193 R HN 0.351 nan 8.270 nan 0.000 0.440 194 M N 0.347 119.934 119.600 -0.022 0.000 2.175 194 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 194 M C 2.121 178.399 176.300 -0.037 0.000 1.063 194 M CA 1.484 56.771 55.300 -0.021 0.000 1.119 194 M CB -0.115 32.477 32.600 -0.014 0.000 1.377 194 M HN 0.123 nan 8.290 nan 0.000 0.415 195 L N -0.257 120.928 121.223 -0.063 0.000 2.056 195 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 195 L C 2.544 179.360 176.870 -0.089 0.000 1.078 195 L CA 1.246 56.018 54.840 -0.114 0.000 0.749 195 L CB -0.680 41.264 42.059 -0.193 0.000 0.901 195 L HN 0.296 nan 8.230 nan 0.000 0.433 196 K N 0.570 120.933 120.400 -0.062 0.000 2.147 196 K HA -0.145 4.174 4.320 -0.001 0.000 0.205 196 K C 1.991 178.572 176.600 -0.033 0.000 1.049 196 K CA 1.147 57.408 56.287 -0.043 0.000 0.936 196 K CB -0.006 32.477 32.500 -0.029 0.000 0.722 196 K HN 0.271 nan 8.250 nan 0.000 0.446 197 A N -0.106 122.697 122.820 -0.029 0.000 2.121 197 A HA 0.064 4.383 4.320 -0.001 0.000 0.218 197 A C 1.473 179.045 177.584 -0.020 0.000 1.154 197 A CA 1.419 53.444 52.037 -0.020 0.000 0.679 197 A CB -0.280 18.712 19.000 -0.014 0.000 0.795 197 A HN 0.574 nan 8.150 nan 0.000 0.458 198 G N -2.930 105.853 108.800 -0.029 0.000 2.318 198 G HA2 0.237 4.197 3.960 -0.001 0.000 0.172 198 G HA3 0.237 4.197 3.960 -0.001 0.000 0.172 198 G C 0.345 175.230 174.900 -0.024 0.000 1.002 198 G CA 0.006 45.089 45.100 -0.028 0.000 0.697 198 G HN 1.385 nan 8.290 nan 0.000 0.483 199 A N 0.870 123.680 122.820 -0.017 0.000 2.440 199 A HA 0.682 5.001 4.320 -0.001 0.000 0.251 199 A C 1.420 179.006 177.584 0.002 0.000 1.089 199 A CA 1.167 53.213 52.037 0.015 0.000 0.779 199 A CB 0.578 19.590 19.000 0.020 0.000 1.022 199 A HN 1.513 nan 8.150 nan 0.000 0.492 200 S N 0.836 116.589 115.700 0.088 0.000 2.540 200 S HA 0.382 4.851 4.470 -0.001 0.000 0.222 200 S C 0.468 175.206 174.600 0.230 0.000 1.008 200 S CA -0.181 58.097 58.200 0.130 0.000 0.939 200 S CB 0.068 63.349 63.200 0.136 0.000 0.865 200 S HN 0.739 nan 8.310 nan 0.000 0.499 201 R N 0.380 120.998 120.500 0.197 0.000 2.698 201 R HA 0.695 5.034 4.340 -0.001 0.000 0.275 201 R C -2.125 174.205 176.300 0.050 0.000 1.001 201 R CA -0.565 55.591 56.100 0.094 0.000 0.896 201 R CB 1.264 31.532 30.300 -0.053 0.000 1.218 201 R HN 0.286 nan 8.270 nan 0.000 0.462 202 L N 2.243 123.482 121.223 0.027 0.000 2.362 202 L HA 0.684 5.023 4.340 -0.001 0.000 0.275 202 L C 0.228 177.080 176.870 -0.029 0.000 0.998 202 L CA -1.162 53.681 54.840 0.005 0.000 0.820 202 L CB 2.401 44.467 42.059 0.012 0.000 1.270 202 L HN 0.823 nan 8.230 nan 0.000 0.415 203 G N 0.513 109.293 108.800 -0.034 0.000 2.347 203 G HA2 0.552 4.512 3.960 -0.001 0.000 0.314 203 G HA3 0.552 4.512 3.960 -0.001 0.000 0.314 203 G C -0.632 174.231 174.900 -0.063 0.000 1.126 203 G CA -0.157 44.911 45.100 -0.053 0.000 0.929 203 G HN 0.494 nan 8.290 nan 0.000 0.441 204 T N -0.468 114.026 114.554 -0.101 0.000 2.786 204 T HA 0.467 4.816 4.350 -0.001 0.000 0.316 204 T C 0.892 175.496 174.700 -0.160 0.000 1.503 204 T CA 0.270 62.304 62.100 -0.111 0.000 1.019 204 T CB 1.281 70.092 68.868 -0.095 0.000 1.415 204 T HN 0.816 nan 8.240 nan 0.000 0.496 205 S N 0.597 116.207 115.700 -0.151 0.000 2.539 205 S HA 0.229 4.698 4.470 -0.001 0.000 0.221 205 S C 1.041 175.575 174.600 -0.110 0.000 0.987 205 S CA -0.010 58.078 58.200 -0.188 0.000 0.929 205 S CB 0.223 63.319 63.200 -0.174 0.000 0.832 205 S HN 0.453 nan 8.310 nan 0.000 0.492 206 S N 1.397 117.041 115.700 -0.094 0.000 2.614 206 S HA 0.337 4.807 4.470 -0.001 0.000 0.230 206 S C 1.788 176.344 174.600 -0.074 0.000 0.952 206 S CA 0.080 58.241 58.200 -0.065 0.000 0.949 206 S CB 0.074 63.240 63.200 -0.056 0.000 0.786 206 S HN 0.675 nan 8.310 nan 0.000 0.478 207 G N 2.077 110.791 108.800 -0.144 0.000 2.513 207 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 207 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 207 G C 1.373 176.281 174.900 0.014 0.000 1.160 207 G CA 1.288 46.248 45.100 -0.234 0.000 0.767 207 G HN 0.447 nan 8.290 nan 0.000 0.571 208 V N 1.611 121.490 119.914 -0.058 0.000 2.282 208 V HA -0.204 3.915 4.120 -0.001 0.000 0.249 208 V C 3.343 179.380 176.094 -0.096 0.000 1.057 208 V CA 2.286 64.440 62.300 -0.245 0.000 1.032 208 V CB -1.088 30.556 31.823 -0.299 0.000 0.645 208 V HN 0.519 nan 8.190 nan 0.000 0.447 209 A N -0.257 122.536 122.820 -0.044 0.000 1.902 209 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 209 A C 2.216 179.807 177.584 0.013 0.000 1.181 209 A CA 1.817 53.848 52.037 -0.010 0.000 0.623 209 A CB -0.574 18.418 19.000 -0.013 0.000 0.818 209 A HN 0.513 nan 8.150 nan 0.000 0.443 210 L N -0.206 121.027 121.223 0.016 0.000 2.079 210 L HA -0.104 4.236 4.340 -0.001 0.000 0.210 210 L C 1.457 178.368 176.870 0.068 0.000 1.081 210 L CA 1.139 56.001 54.840 0.037 0.000 0.752 210 L CB -0.965 41.115 42.059 0.035 0.000 0.896 210 L HN 0.471 nan 8.230 nan 0.000 0.433 211 V N 0.000 119.972 119.914 0.097 0.000 2.409 211 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 211 V CA 0.000 62.374 62.300 0.123 0.000 1.235 211 V CB 0.000 31.933 31.823 0.183 0.000 1.184 211 V HN 0.000 nan 8.190 nan 0.000 0.556