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 3npu_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDLKASSLRA LKLMHLATXX XXDTDEKVIA LCHQAKTPVG TTDAIYIYPR DATA SEQUENCE FIPIARKTLK EQGTPEIRIW TSTNFPHGND DIDIALAETR AAIAYGADGV DATA SEQUENCE AVVFPYRALM AGNEQVGFDL VKACKEACAA ANVLLSVIIE TGELKDEALI DATA SEQUENCE RKASEISIKA GADHIVTSTG KVAVGATPES ARIMMEVIRD MGVEKTVGFI DATA SEQUENCE PAGGVRTAED AQKYLAIADE LFGADWADAR HYAFGASSLL ASLLKALGHG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.105 62.100 0.008 0.000 1.349 2 T CB 0.000 68.873 68.868 0.008 0.000 0.612 3 D N -0.190 120.215 120.400 0.007 0.000 2.149 3 D HA -0.036 4.605 4.640 0.001 0.000 0.198 3 D C 1.926 178.233 176.300 0.012 0.000 0.990 3 D CA 1.821 55.826 54.000 0.008 0.000 0.839 3 D CB -0.326 40.476 40.800 0.003 0.000 0.948 3 D HN 0.586 nan 8.370 nan 0.000 0.460 4 L N -0.218 121.012 121.223 0.013 0.000 2.072 4 L HA 0.013 4.354 4.340 0.001 0.000 0.205 4 L C 2.455 179.339 176.870 0.023 0.000 1.079 4 L CA 1.835 56.685 54.840 0.018 0.000 0.752 4 L CB -0.254 41.815 42.059 0.015 0.000 0.906 4 L HN 0.159 nan 8.230 nan 0.000 0.436 5 K N -0.328 120.085 120.400 0.023 0.000 2.001 5 K HA -0.216 4.105 4.320 0.001 0.000 0.214 5 K C 2.094 178.711 176.600 0.029 0.000 1.050 5 K CA 1.676 57.980 56.287 0.028 0.000 0.934 5 K CB -0.602 31.914 32.500 0.026 0.000 0.718 5 K HN 0.478 nan 8.250 nan 0.000 0.443 6 A N 1.569 124.403 122.820 0.024 0.000 1.892 6 A HA -0.242 4.079 4.320 0.001 0.000 0.218 6 A C 2.277 179.876 177.584 0.025 0.000 1.188 6 A CA 2.595 54.646 52.037 0.023 0.000 0.631 6 A CB -0.913 18.098 19.000 0.018 0.000 0.822 6 A HN 0.472 nan 8.150 nan 0.000 0.447 7 S N -0.775 114.941 115.700 0.026 0.000 2.402 7 S HA -0.100 4.371 4.470 0.001 0.000 0.229 7 S C 2.001 176.624 174.600 0.039 0.000 1.021 7 S CA 1.681 59.901 58.200 0.032 0.000 0.974 7 S CB -0.580 62.639 63.200 0.031 0.000 0.800 7 S HN 0.435 nan 8.310 nan 0.000 0.484 8 S N 1.578 117.300 115.700 0.036 0.000 2.383 8 S HA 0.080 4.551 4.470 0.001 0.000 0.227 8 S C 1.680 176.299 174.600 0.031 0.000 1.026 8 S CA 1.119 59.341 58.200 0.037 0.000 0.981 8 S CB -0.553 62.669 63.200 0.037 0.000 0.818 8 S HN 0.527 nan 8.310 nan 0.000 0.472 9 L N 1.836 123.076 121.223 0.029 0.000 2.027 9 L HA -0.013 4.328 4.340 0.001 0.000 0.206 9 L C 2.313 179.195 176.870 0.020 0.000 1.074 9 L CA 1.547 56.401 54.840 0.022 0.000 0.745 9 L CB -0.267 41.806 42.059 0.024 0.000 0.898 9 L HN 0.095 nan 8.230 nan 0.000 0.433 10 R N -0.277 120.237 120.500 0.024 0.000 2.083 10 R HA -0.185 4.156 4.340 0.001 0.000 0.237 10 R C 2.305 178.622 176.300 0.027 0.000 1.137 10 R CA 1.483 57.596 56.100 0.023 0.000 0.951 10 R CB -0.874 29.441 30.300 0.025 0.000 0.851 10 R HN 0.549 nan 8.270 nan 0.000 0.434 11 A N 1.414 124.258 122.820 0.041 0.000 1.908 11 A HA -0.184 4.136 4.320 0.001 0.000 0.218 11 A C 2.182 179.784 177.584 0.029 0.000 1.181 11 A CA 1.316 53.383 52.037 0.049 0.000 0.627 11 A CB -0.623 18.414 19.000 0.062 0.000 0.818 11 A HN 0.358 nan 8.150 nan 0.000 0.445 12 L N -1.017 120.218 121.223 0.020 0.000 2.046 12 L HA -0.156 4.184 4.340 0.001 0.000 0.208 12 L C 2.115 178.994 176.870 0.016 0.000 1.077 12 L CA 1.616 56.462 54.840 0.009 0.000 0.747 12 L CB -0.224 41.834 42.059 -0.002 0.000 0.896 12 L HN 0.179 nan 8.230 nan 0.000 0.432 13 K N 0.055 120.467 120.400 0.019 0.000 2.283 13 K HA -0.037 4.284 4.320 0.001 0.000 0.202 13 K C 1.704 178.337 176.600 0.055 0.000 1.048 13 K CA 1.023 57.327 56.287 0.028 0.000 0.948 13 K CB -0.131 32.380 32.500 0.018 0.000 0.742 13 K HN 0.406 nan 8.250 nan 0.000 0.458 14 L N 0.225 121.479 121.223 0.052 0.000 2.667 14 L HA 0.261 4.601 4.340 0.001 0.000 0.232 14 L C 0.834 177.803 176.870 0.165 0.000 1.138 14 L CA -0.311 54.580 54.840 0.085 0.000 0.921 14 L CB 0.096 42.128 42.059 -0.046 0.000 1.180 14 L HN 0.076 nan 8.230 nan 0.000 0.487 15 M N 0.190 119.855 119.600 0.108 0.000 2.217 15 M HA 0.150 4.631 4.480 0.001 0.000 0.354 15 M C -0.455 175.942 176.300 0.161 0.000 1.225 15 M CA 0.094 55.436 55.300 0.070 0.000 1.137 15 M CB 0.479 33.079 32.600 0.001 0.000 1.576 15 M HN 0.121 nan 8.290 nan 0.000 0.461 16 H N 5.391 124.365 119.070 -0.160 0.000 2.685 16 H HA 0.259 4.817 4.556 0.002 0.000 0.286 16 H C -1.041 174.087 175.328 -0.334 0.000 1.102 16 H CA -0.938 54.982 56.048 -0.214 0.000 1.254 16 H CB 0.870 30.485 29.762 -0.245 0.000 1.397 16 H HN 0.496 nan 8.280 nan 0.000 0.473 17 L N 3.833 124.972 121.223 -0.141 0.000 2.315 17 L HA 0.380 4.721 4.340 0.001 0.000 0.283 17 L C -0.229 176.514 176.870 -0.211 0.000 1.089 17 L CA -0.147 54.572 54.840 -0.202 0.000 0.833 17 L CB 0.062 42.048 42.059 -0.123 0.000 1.170 17 L HN 0.587 nan 8.230 nan 0.000 0.442 18 A N 3.817 126.438 122.820 -0.332 0.000 2.325 18 A HA 0.825 5.146 4.320 0.001 0.000 0.333 18 A C -0.094 177.404 177.584 -0.143 0.000 1.155 18 A CA -0.278 51.636 52.037 -0.205 0.000 0.814 18 A CB 1.361 20.172 19.000 -0.315 0.000 1.206 18 A HN 0.733 nan 8.150 nan 0.000 0.482 25 T N -0.488 113.947 114.554 -0.198 0.000 2.841 25 T HA 0.426 4.777 4.350 0.001 0.000 0.296 25 T C 0.539 175.087 174.700 -0.252 0.000 1.166 25 T CA -0.633 61.424 62.100 -0.072 0.000 1.007 25 T CB 1.677 70.530 68.868 -0.025 0.000 1.253 25 T HN -0.077 nan 8.240 nan 0.000 0.511 26 D N 0.613 121.019 120.400 0.010 0.000 2.133 26 D HA -0.079 4.562 4.640 0.001 0.000 0.195 26 D C 1.770 178.007 176.300 -0.105 0.000 0.997 26 D CA 1.628 55.626 54.000 -0.004 0.000 0.840 26 D CB -0.108 40.742 40.800 0.082 0.000 0.947 26 D HN 0.726 nan 8.370 nan 0.000 0.452 27 E N 0.293 120.442 120.200 -0.084 0.000 2.077 27 E HA -0.113 4.238 4.350 0.001 0.000 0.193 27 E C 2.144 178.662 176.600 -0.136 0.000 0.989 27 E CA 0.817 57.163 56.400 -0.089 0.000 0.800 27 E CB -0.179 29.491 29.700 -0.049 0.000 0.746 27 E HN -0.004 nan 8.360 nan 0.000 0.452 28 K N -0.131 120.169 120.400 -0.166 0.000 2.097 28 K HA -0.046 4.274 4.320 0.001 0.000 0.206 28 K C 2.221 178.672 176.600 -0.247 0.000 1.049 28 K CA 0.964 57.138 56.287 -0.189 0.000 0.933 28 K CB -0.748 31.636 32.500 -0.193 0.000 0.717 28 K HN 0.083 nan 8.250 nan 0.000 0.442 29 V N 0.739 120.457 119.914 -0.327 0.000 2.453 29 V HA -0.113 4.008 4.120 0.001 0.000 0.247 29 V C 2.085 178.026 176.094 -0.255 0.000 1.048 29 V CA 1.573 63.680 62.300 -0.322 0.000 1.049 29 V CB -0.469 31.104 31.823 -0.416 0.000 0.672 29 V HN 0.341 nan 8.190 nan 0.000 0.457 30 I N 0.768 121.187 120.570 -0.252 0.000 2.127 30 I HA -0.275 3.895 4.170 0.001 0.000 0.241 30 I C 2.708 178.490 176.117 -0.557 0.000 1.075 30 I CA 1.710 62.803 61.300 -0.344 0.000 1.334 30 I CB -0.616 37.240 38.000 -0.240 0.000 1.040 30 I HN 0.287 nan 8.210 nan 0.000 0.405 31 A N 0.475 123.081 122.820 -0.357 0.000 1.940 31 A HA -0.228 4.092 4.320 0.001 0.000 0.219 31 A C 2.244 179.718 177.584 -0.183 0.000 1.176 31 A CA 1.541 53.434 52.037 -0.241 0.000 0.631 31 A CB -0.828 18.109 19.000 -0.105 0.000 0.814 31 A HN 0.359 nan 8.150 nan 0.000 0.446 32 L N -0.043 121.068 121.223 -0.187 0.000 1.971 32 L HA -0.250 4.091 4.340 0.001 0.000 0.215 32 L C 2.663 179.458 176.870 -0.125 0.000 1.072 32 L CA 2.389 57.142 54.840 -0.146 0.000 0.758 32 L CB -0.916 41.046 42.059 -0.162 0.000 0.889 32 L HN 0.529 nan 8.230 nan 0.000 0.433 33 C N -0.831 118.369 119.300 -0.166 0.000 2.385 33 C HA -0.245 4.216 4.460 0.001 0.000 0.275 33 C C 2.639 177.625 174.990 -0.006 0.000 1.207 33 C CA 0.941 59.894 59.018 -0.109 0.000 1.760 33 C CB -1.603 26.053 27.740 -0.139 0.000 2.051 33 C HN 0.619 nan 8.230 nan 0.000 0.467 34 H N 0.468 119.511 119.070 -0.044 0.000 2.353 34 H HA -0.129 4.427 4.556 -0.000 0.000 0.300 34 H C 2.245 177.549 175.328 -0.040 0.000 1.090 34 H CA 1.580 57.606 56.048 -0.038 0.000 1.327 34 H CB -0.876 28.866 29.762 -0.034 0.000 1.383 34 H HN 0.638 nan 8.280 nan 0.000 0.508 35 Q N 0.011 119.852 119.800 0.068 0.000 2.170 35 Q HA -0.022 4.319 4.340 0.001 0.000 0.203 35 Q C 2.343 178.338 176.000 -0.008 0.000 0.976 35 Q CA 1.117 56.928 55.803 0.013 0.000 0.858 35 Q CB -0.014 28.713 28.738 -0.018 0.000 0.907 35 Q HN 0.457 nan 8.270 nan 0.000 0.433 36 A N 1.049 123.863 122.820 -0.011 0.000 2.172 36 A HA -0.105 4.216 4.320 0.001 0.000 0.216 36 A C 1.083 178.660 177.584 -0.011 0.000 1.154 36 A CA 0.556 52.581 52.037 -0.021 0.000 0.701 36 A CB -0.076 18.907 19.000 -0.028 0.000 0.789 36 A HN 0.067 nan 8.150 nan 0.000 0.465 37 K N 1.581 121.981 120.400 0.001 0.000 2.357 37 K HA 0.260 4.581 4.320 0.001 0.000 0.251 37 K C -0.141 176.446 176.600 -0.022 0.000 1.069 37 K CA 0.012 56.296 56.287 -0.005 0.000 0.994 37 K CB 0.240 32.746 32.500 0.010 0.000 1.411 37 K HN 0.317 nan 8.250 nan 0.000 0.450 38 T N 0.344 114.873 114.554 -0.041 0.000 2.912 38 T HA 0.386 4.737 4.350 0.001 0.000 0.280 38 T C -1.677 172.962 174.700 -0.102 0.000 0.989 38 T CA -1.708 60.349 62.100 -0.070 0.000 0.995 38 T CB 1.172 69.990 68.868 -0.084 0.000 1.077 38 T HN 0.270 nan 8.240 nan 0.000 0.531 39 P HA 0.037 nan 4.420 nan 0.000 0.225 39 P C 1.124 178.294 177.300 -0.216 0.000 1.148 39 P CA 0.593 63.575 63.100 -0.196 0.000 0.779 39 P CB -0.178 31.356 31.700 -0.277 0.000 0.780 40 V N -5.708 114.065 119.914 -0.235 0.000 3.427 40 V HA 0.688 4.808 4.120 0.001 0.000 0.305 40 V C 0.607 176.659 176.094 -0.070 0.000 1.412 40 V CA 0.273 62.488 62.300 -0.143 0.000 1.086 40 V CB -0.250 31.483 31.823 -0.150 0.000 0.964 40 V HN 0.229 nan 8.190 nan 0.000 0.439 41 G N -0.520 108.241 108.800 -0.065 0.000 2.347 41 G HA2 0.128 4.088 3.960 0.001 0.000 0.341 41 G HA3 0.128 4.088 3.960 0.001 0.000 0.341 41 G C -0.613 174.270 174.900 -0.029 0.000 1.287 41 G CA -0.265 44.814 45.100 -0.034 0.000 0.984 41 G HN 0.246 nan 8.290 nan 0.000 0.526 42 T N 1.488 116.034 114.554 -0.013 0.000 2.832 42 T HA 0.553 4.904 4.350 0.001 0.000 0.296 42 T C 1.310 176.011 174.700 0.002 0.000 0.968 42 T CA 0.772 62.869 62.100 -0.005 0.000 1.107 42 T CB 0.373 69.243 68.868 0.002 0.000 0.916 42 T HN 1.293 nan 8.240 nan 0.000 0.517 43 T N 1.046 115.599 114.554 -0.001 0.000 2.802 43 T HA 0.079 4.430 4.350 0.001 0.000 0.305 43 T C 1.169 175.888 174.700 0.032 0.000 1.053 43 T CA -0.446 61.661 62.100 0.012 0.000 1.058 43 T CB 0.595 69.459 68.868 -0.006 0.000 0.988 43 T HN 0.572 nan 8.240 nan 0.000 0.539 44 D N 0.779 121.223 120.400 0.073 0.000 2.144 44 D HA 0.173 4.813 4.640 0.001 0.000 0.200 44 D C 0.586 176.893 176.300 0.012 0.000 0.978 44 D CA 1.281 55.339 54.000 0.097 0.000 0.833 44 D CB -0.049 40.895 40.800 0.241 0.000 0.961 44 D HN 0.963 nan 8.370 nan 0.000 0.470 45 A N -0.940 121.843 122.820 -0.062 0.000 2.602 45 A HA 0.611 4.931 4.320 0.001 0.000 0.290 45 A C -1.219 176.299 177.584 -0.110 0.000 1.114 45 A CA -0.802 51.140 52.037 -0.158 0.000 0.683 45 A CB 0.778 19.435 19.000 -0.572 0.000 1.281 45 A HN 0.264 nan 8.150 nan 0.000 0.416 46 I N -2.327 118.206 120.570 -0.063 0.000 2.740 46 I HA 0.810 4.981 4.170 0.001 0.000 0.303 46 I C -1.074 175.078 176.117 0.058 0.000 1.044 46 I CA -0.917 60.361 61.300 -0.038 0.000 1.064 46 I CB 2.036 40.000 38.000 -0.060 0.000 1.249 46 I HN 0.705 nan 8.210 nan 0.000 0.433 47 Y N 6.445 126.687 120.300 -0.096 0.000 2.331 47 Y HA 0.806 5.358 4.550 0.002 0.000 0.334 47 Y C -0.912 174.918 175.900 -0.116 0.000 0.960 47 Y CA -0.925 57.155 58.100 -0.033 0.000 1.130 47 Y CB 1.304 39.815 38.460 0.085 0.000 1.164 47 Y HN 0.698 nan 8.280 nan 0.000 0.458 48 I N 1.506 121.729 120.570 -0.579 0.000 3.093 48 I HA 0.479 4.649 4.170 0.001 0.000 0.308 48 I C -1.724 174.089 176.117 -0.507 0.000 1.303 48 I CA -1.384 59.635 61.300 -0.468 0.000 0.975 48 I CB 1.893 39.785 38.000 -0.180 0.000 1.286 48 I HN 0.406 nan 8.210 nan 0.000 0.459 49 Y N 2.739 122.966 120.300 -0.121 0.000 2.480 49 Y HA 0.223 4.773 4.550 -0.000 0.000 0.338 49 Y C -1.611 174.156 175.900 -0.222 0.000 1.220 49 Y CA -0.918 57.099 58.100 -0.138 0.000 1.430 49 Y CB 0.022 38.484 38.460 0.003 0.000 1.311 49 Y HN 0.442 nan 8.280 nan 0.000 0.575 50 P HA -0.252 nan 4.420 nan 0.000 0.216 50 P C 1.137 177.864 177.300 -0.954 0.000 1.154 50 P CA 2.407 65.299 63.100 -0.347 0.000 0.865 50 P CB 0.102 31.739 31.700 -0.105 0.000 0.789 51 R N -1.679 118.268 120.500 -0.921 0.000 2.237 51 R HA -0.017 4.324 4.340 0.001 0.000 0.219 51 R C 1.261 177.085 176.300 -0.793 0.000 1.080 51 R CA 1.233 56.677 56.100 -1.094 0.000 0.995 51 R CB -1.185 28.654 30.300 -0.767 0.000 0.875 51 R HN 0.162 nan 8.270 nan 0.000 0.462 52 F N 1.043 120.794 119.950 -0.331 0.000 2.789 52 F HA 0.281 4.807 4.527 -0.001 0.000 0.300 52 F C 1.811 177.491 175.800 -0.201 0.000 1.132 52 F CA -0.538 57.338 58.000 -0.205 0.000 1.404 52 F CB -0.110 38.805 39.000 -0.141 0.000 1.114 52 F HN -0.122 nan 8.300 nan 0.000 0.584 53 I N 0.974 121.455 120.570 -0.148 0.000 2.127 53 I HA -0.236 3.935 4.170 0.001 0.000 0.241 53 I C -0.326 175.772 176.117 -0.031 0.000 1.075 53 I CA 1.521 62.767 61.300 -0.091 0.000 1.334 53 I CB -1.660 36.278 38.000 -0.103 0.000 1.040 53 I HN 0.016 nan 8.210 nan 0.000 0.405 54 P HA -0.195 nan 4.420 nan 0.000 0.215 54 P C 1.859 179.169 177.300 0.017 0.000 1.153 54 P CA 1.406 64.522 63.100 0.026 0.000 0.853 54 P CB 0.007 31.744 31.700 0.062 0.000 0.788 55 I N -0.662 119.922 120.570 0.024 0.000 2.394 55 I HA -0.157 4.013 4.170 0.001 0.000 0.251 55 I C 2.000 178.118 176.117 0.001 0.000 1.136 55 I CA 1.050 62.364 61.300 0.023 0.000 1.425 55 I CB -0.917 37.112 38.000 0.047 0.000 1.079 55 I HN -0.169 nan 8.210 nan 0.000 0.425 56 A N 0.051 122.868 122.820 -0.005 0.000 1.929 56 A HA -0.188 4.132 4.320 0.001 0.000 0.216 56 A C 2.404 179.972 177.584 -0.028 0.000 1.176 56 A CA 1.565 53.582 52.037 -0.034 0.000 0.628 56 A CB -0.558 18.417 19.000 -0.043 0.000 0.816 56 A HN 0.377 nan 8.150 nan 0.000 0.444 57 R N 0.388 120.877 120.500 -0.019 0.000 2.080 57 R HA -0.144 4.196 4.340 0.001 0.000 0.236 57 R C 2.142 178.437 176.300 -0.008 0.000 1.137 57 R CA 2.276 58.366 56.100 -0.016 0.000 0.943 57 R CB -0.493 29.799 30.300 -0.014 0.000 0.846 57 R HN 0.530 nan 8.270 nan 0.000 0.431 58 K N -0.984 119.415 120.400 -0.002 0.000 2.044 58 K HA -0.137 4.184 4.320 0.001 0.000 0.210 58 K C 1.737 178.342 176.600 0.009 0.000 1.049 58 K CA 2.233 58.523 56.287 0.005 0.000 0.927 58 K CB -0.280 32.225 32.500 0.009 0.000 0.713 58 K HN 0.264 nan 8.250 nan 0.000 0.443 59 T N 1.517 116.073 114.554 0.003 0.000 2.746 59 T HA -0.119 4.231 4.350 0.001 0.000 0.267 59 T C 1.772 176.490 174.700 0.031 0.000 1.039 59 T CA 1.413 63.522 62.100 0.015 0.000 1.142 59 T CB -0.139 68.709 68.868 -0.035 0.000 0.866 59 T HN 0.154 nan 8.240 nan 0.000 0.444 60 L N 0.637 121.864 121.223 0.008 0.000 2.109 60 L HA -0.019 4.321 4.340 0.001 0.000 0.207 60 L C 2.722 179.599 176.870 0.013 0.000 1.086 60 L CA 1.202 56.048 54.840 0.011 0.000 0.760 60 L CB -0.455 41.599 42.059 -0.007 0.000 0.910 60 L HN 0.220 nan 8.230 nan 0.000 0.437 61 K N 0.829 121.234 120.400 0.008 0.000 2.025 61 K HA -0.198 4.122 4.320 0.001 0.000 0.207 61 K C 1.833 178.440 176.600 0.012 0.000 1.049 61 K CA 1.629 57.920 56.287 0.006 0.000 0.933 61 K CB -0.020 32.481 32.500 0.002 0.000 0.714 61 K HN 0.311 nan 8.250 nan 0.000 0.438 62 E N 0.527 120.738 120.200 0.018 0.000 2.204 62 E HA -0.206 4.144 4.350 0.001 0.000 0.194 62 E C 1.858 178.472 176.600 0.022 0.000 0.989 62 E CA 1.189 57.602 56.400 0.020 0.000 0.824 62 E CB 0.048 29.763 29.700 0.025 0.000 0.756 62 E HN 0.572 nan 8.360 nan 0.000 0.477 63 Q N -0.053 119.768 119.800 0.035 0.000 2.444 63 Q HA 0.069 4.409 4.340 0.001 0.000 0.206 63 Q C 0.905 176.910 176.000 0.009 0.000 0.948 63 Q CA 0.611 56.428 55.803 0.023 0.000 0.946 63 Q CB 0.308 29.081 28.738 0.058 0.000 1.027 63 Q HN 0.142 nan 8.270 nan 0.000 0.513 64 G N 1.249 110.054 108.800 0.009 0.000 2.182 64 G HA2 -0.266 3.694 3.960 0.001 0.000 0.248 64 G HA3 -0.266 3.694 3.960 0.001 0.000 0.248 64 G C 0.202 175.104 174.900 0.004 0.000 1.042 64 G CA 0.476 45.578 45.100 0.004 0.000 0.775 64 G HN 0.651 nan 8.290 nan 0.000 0.501 65 T N -2.493 112.065 114.554 0.007 0.000 3.658 65 T HA 0.624 4.975 4.350 0.001 0.000 0.245 65 T C -1.121 173.580 174.700 0.002 0.000 1.292 65 T CA -0.468 61.635 62.100 0.005 0.000 1.598 65 T CB 2.006 70.879 68.868 0.007 0.000 0.861 65 T HN 0.093 nan 8.240 nan 0.000 0.663 66 P HA -0.057 nan 4.420 nan 0.000 0.237 66 P C 1.372 178.669 177.300 -0.005 0.000 1.178 66 P CA 0.649 63.746 63.100 -0.004 0.000 0.766 66 P CB 0.333 32.030 31.700 -0.004 0.000 0.876 67 E N 0.890 121.090 120.200 0.000 0.000 2.208 67 E HA -0.081 4.270 4.350 0.001 0.000 0.193 67 E C 0.912 177.516 176.600 0.006 0.000 0.988 67 E CA 0.185 56.588 56.400 0.005 0.000 0.828 67 E CB -0.917 28.789 29.700 0.011 0.000 0.763 67 E HN 0.297 nan 8.360 nan 0.000 0.478 68 I N 3.037 123.608 120.570 0.001 0.000 2.742 68 I HA -0.037 4.134 4.170 0.001 0.000 0.287 68 I C 1.057 177.165 176.117 -0.015 0.000 1.186 68 I CA 0.246 61.544 61.300 -0.004 0.000 1.417 68 I CB 0.117 38.111 38.000 -0.010 0.000 1.377 68 I HN -0.076 nan 8.210 nan 0.000 0.556 69 R N 6.397 126.891 120.500 -0.009 0.000 2.560 69 R HA 0.581 4.922 4.340 0.001 0.000 0.270 69 R C -0.489 175.789 176.300 -0.037 0.000 1.074 69 R CA -0.617 55.467 56.100 -0.028 0.000 1.140 69 R CB 1.048 31.360 30.300 0.021 0.000 1.073 69 R HN 0.538 nan 8.270 nan 0.000 0.527 70 I N 1.598 122.099 120.570 -0.116 0.000 2.411 70 I HA 0.227 4.398 4.170 0.001 0.000 0.284 70 I C -0.878 175.124 176.117 -0.192 0.000 1.012 70 I CA -0.487 60.754 61.300 -0.098 0.000 1.119 70 I CB 0.999 38.940 38.000 -0.099 0.000 1.261 70 I HN 0.349 nan 8.210 nan 0.000 0.448 71 W N 4.684 125.912 121.300 -0.119 0.000 2.516 71 W HA 0.687 5.348 4.660 0.002 0.000 0.343 71 W C 0.548 177.026 176.519 -0.069 0.000 1.094 71 W CA -0.190 57.135 57.345 -0.033 0.000 1.250 71 W CB 1.865 31.352 29.460 0.045 0.000 1.308 71 W HN 0.277 nan 8.180 nan 0.000 0.588 72 T N 0.344 114.994 114.554 0.160 0.000 2.754 72 T HA 0.654 5.005 4.350 0.001 0.000 0.296 72 T C -0.973 173.751 174.700 0.040 0.000 1.205 72 T CA -0.648 61.374 62.100 -0.131 0.000 1.009 72 T CB 0.816 69.584 68.868 -0.166 0.000 1.368 72 T HN 0.356 nan 8.240 nan 0.000 0.509 73 S N 0.437 116.046 115.700 -0.153 0.000 2.599 73 S HA 0.895 5.366 4.470 0.001 0.000 0.294 73 S C -0.495 174.117 174.600 0.020 0.000 1.094 73 S CA -0.658 57.513 58.200 -0.048 0.000 0.931 73 S CB 1.631 64.632 63.200 -0.332 0.000 1.093 73 S HN 1.112 nan 8.310 nan 0.000 0.488 74 T N -2.122 112.512 114.554 0.133 0.000 2.838 74 T HA 0.638 4.988 4.350 0.001 0.000 0.292 74 T C -0.167 174.641 174.700 0.180 0.000 1.113 74 T CA -0.735 61.458 62.100 0.155 0.000 1.008 74 T CB 0.836 69.772 68.868 0.114 0.000 1.259 74 T HN 0.772 nan 8.240 nan 0.000 0.520 75 N N -0.586 118.196 118.700 0.138 0.000 2.721 75 N HA -0.179 4.561 4.740 0.001 0.000 0.249 75 N C -1.106 174.206 175.510 -0.329 0.000 1.072 75 N CA 0.576 53.656 53.050 0.049 0.000 0.710 75 N CB -1.529 37.014 38.487 0.094 0.000 0.993 75 N HN 0.675 nan 8.380 nan 0.000 0.547 76 F N 0.121 119.810 119.950 -0.434 0.000 2.520 76 F HA 0.632 5.160 4.527 0.002 0.000 0.322 76 F C -1.728 173.954 175.800 -0.197 0.000 1.103 76 F CA -1.912 55.934 58.000 -0.256 0.000 0.926 76 F CB 1.715 40.727 39.000 0.021 0.000 1.154 76 F HN -0.087 nan 8.300 nan 0.000 0.453 77 P HA 0.024 nan 4.420 nan 0.000 0.261 77 P C 0.988 178.047 177.300 -0.402 0.000 1.268 77 P CA 0.609 63.044 63.100 -1.108 0.000 0.833 77 P CB -0.347 30.697 31.700 -1.093 0.000 1.231 78 H N -0.735 118.278 119.070 -0.096 0.000 2.457 78 H HA 0.042 4.598 4.556 0.001 0.000 0.294 78 H C 1.151 176.454 175.328 -0.043 0.000 1.064 78 H CA 0.750 56.780 56.048 -0.031 0.000 1.330 78 H CB -1.123 28.617 29.762 -0.037 0.000 1.395 78 H HN 0.141 nan 8.280 nan 0.000 0.541 79 G N 2.229 111.027 108.800 -0.003 0.000 2.371 79 G HA2 -0.304 3.656 3.960 0.001 0.000 0.299 79 G HA3 -0.304 3.656 3.960 0.001 0.000 0.299 79 G C -0.369 174.550 174.900 0.031 0.000 1.014 79 G CA 0.375 45.502 45.100 0.046 0.000 1.097 79 G HN 0.491 nan 8.290 nan 0.000 0.512 80 N N 0.360 119.251 118.700 0.318 0.000 2.288 80 N HA 0.296 5.036 4.740 0.001 0.000 0.237 80 N C 1.043 176.540 175.510 -0.023 0.000 1.311 80 N CA 0.294 53.370 53.050 0.043 0.000 0.909 80 N CB 0.425 38.865 38.487 -0.078 0.000 1.167 80 N HN 0.514 nan 8.380 nan 0.000 0.476 81 D N -1.884 118.476 120.400 -0.066 0.000 2.463 81 D HA -0.002 4.638 4.640 0.001 0.000 0.224 81 D C -0.576 175.693 176.300 -0.051 0.000 1.174 81 D CA -0.201 53.752 54.000 -0.078 0.000 0.829 81 D CB -0.317 40.428 40.800 -0.092 0.000 0.993 81 D HN 0.235 nan 8.370 nan 0.000 0.497 82 D N 1.098 121.478 120.400 -0.032 0.000 2.380 82 D HA 0.139 4.780 4.640 0.001 0.000 0.230 82 D C 1.298 177.593 176.300 -0.008 0.000 1.154 82 D CA -0.411 53.575 54.000 -0.022 0.000 0.859 82 D CB 0.872 41.658 40.800 -0.024 0.000 1.045 82 D HN 0.078 nan 8.370 nan 0.000 0.495 83 I N 2.519 123.081 120.570 -0.013 0.000 2.394 83 I HA -0.206 3.965 4.170 0.001 0.000 0.251 83 I C 1.671 177.789 176.117 0.001 0.000 1.136 83 I CA 0.482 61.777 61.300 -0.008 0.000 1.425 83 I CB 0.072 38.064 38.000 -0.013 0.000 1.079 83 I HN 0.293 nan 8.210 nan 0.000 0.425 84 D N 1.152 121.552 120.400 -0.000 0.000 2.149 84 D HA -0.141 4.500 4.640 0.001 0.000 0.198 84 D C 2.279 178.584 176.300 0.009 0.000 0.990 84 D CA 1.404 55.405 54.000 0.001 0.000 0.839 84 D CB -0.057 40.741 40.800 -0.003 0.000 0.948 84 D HN 0.352 nan 8.370 nan 0.000 0.460 85 I N 0.908 121.487 120.570 0.016 0.000 2.233 85 I HA -0.192 3.979 4.170 0.001 0.000 0.243 85 I C 2.511 178.661 176.117 0.056 0.000 1.093 85 I CA 0.796 62.115 61.300 0.033 0.000 1.380 85 I CB -0.264 37.757 38.000 0.034 0.000 1.067 85 I HN -0.090 nan 8.210 nan 0.000 0.413 86 A N 1.000 123.858 122.820 0.062 0.000 1.908 86 A HA -0.248 4.072 4.320 0.001 0.000 0.218 86 A C 2.267 179.880 177.584 0.048 0.000 1.181 86 A CA 1.785 53.864 52.037 0.071 0.000 0.627 86 A CB -0.867 18.166 19.000 0.056 0.000 0.818 86 A HN 0.406 nan 8.150 nan 0.000 0.445 87 L N -0.301 120.939 121.223 0.027 0.000 2.017 87 L HA -0.021 4.320 4.340 0.001 0.000 0.208 87 L C 2.645 179.522 176.870 0.012 0.000 1.073 87 L CA 2.335 57.184 54.840 0.014 0.000 0.745 87 L CB -0.915 41.146 42.059 0.003 0.000 0.894 87 L HN 0.329 nan 8.230 nan 0.000 0.432 88 A N -0.620 122.207 122.820 0.012 0.000 1.908 88 A HA -0.250 4.071 4.320 0.001 0.000 0.218 88 A C 2.164 179.757 177.584 0.014 0.000 1.181 88 A CA 1.962 54.002 52.037 0.005 0.000 0.627 88 A CB -0.746 18.257 19.000 0.004 0.000 0.818 88 A HN 0.646 nan 8.150 nan 0.000 0.445 89 E N -0.972 119.251 120.200 0.038 0.000 2.110 89 E HA -0.136 4.215 4.350 0.001 0.000 0.193 89 E C 2.057 178.691 176.600 0.057 0.000 0.988 89 E CA 1.593 58.029 56.400 0.060 0.000 0.804 89 E CB -0.302 29.453 29.700 0.092 0.000 0.745 89 E HN 0.622 nan 8.360 nan 0.000 0.458 90 T N 0.685 115.265 114.554 0.043 0.000 2.777 90 T HA -0.093 4.258 4.350 0.001 0.000 0.266 90 T C 1.802 176.507 174.700 0.009 0.000 1.040 90 T CA 0.854 62.973 62.100 0.032 0.000 1.141 90 T CB -0.094 68.790 68.868 0.027 0.000 0.868 90 T HN 0.109 nan 8.240 nan 0.000 0.444 91 R N 0.999 121.497 120.500 -0.005 0.000 2.083 91 R HA -0.027 4.313 4.340 0.001 0.000 0.237 91 R C 2.833 179.104 176.300 -0.049 0.000 1.137 91 R CA 1.376 57.459 56.100 -0.028 0.000 0.951 91 R CB -0.537 29.745 30.300 -0.031 0.000 0.851 91 R HN 0.364 nan 8.270 nan 0.000 0.434 92 A N 1.349 124.142 122.820 -0.045 0.000 1.865 92 A HA -0.173 4.148 4.320 0.001 0.000 0.217 92 A C 2.419 179.986 177.584 -0.027 0.000 1.191 92 A CA 1.854 53.831 52.037 -0.101 0.000 0.623 92 A CB -0.868 18.099 19.000 -0.054 0.000 0.826 92 A HN 0.419 nan 8.150 nan 0.000 0.444 93 A N -0.205 122.684 122.820 0.115 0.000 1.917 93 A HA -0.168 4.153 4.320 0.001 0.000 0.219 93 A C 2.151 179.791 177.584 0.094 0.000 1.182 93 A CA 1.755 53.902 52.037 0.182 0.000 0.633 93 A CB -0.690 18.360 19.000 0.082 0.000 0.819 93 A HN 0.527 nan 8.150 nan 0.000 0.448 94 I N -0.389 120.188 120.570 0.012 0.000 2.179 94 I HA -0.290 3.880 4.170 0.001 0.000 0.242 94 I C 2.941 179.040 176.117 -0.030 0.000 1.088 94 I CA 1.180 62.464 61.300 -0.026 0.000 1.357 94 I CB -0.299 37.676 38.000 -0.041 0.000 1.051 94 I HN 0.356 nan 8.210 nan 0.000 0.409 95 A N -0.342 122.437 122.820 -0.068 0.000 2.019 95 A HA -0.221 4.099 4.320 0.001 0.000 0.219 95 A C 2.045 179.574 177.584 -0.093 0.000 1.164 95 A CA 1.421 53.391 52.037 -0.113 0.000 0.644 95 A CB -0.830 18.057 19.000 -0.188 0.000 0.805 95 A HN 0.439 nan 8.150 nan 0.000 0.449 96 Y N -1.007 119.260 120.300 -0.055 0.000 2.457 96 Y HA 0.248 4.797 4.550 -0.002 0.000 0.292 96 Y C 1.953 177.817 175.900 -0.060 0.000 1.125 96 Y CA 0.615 58.681 58.100 -0.057 0.000 1.254 96 Y CB 0.022 38.445 38.460 -0.062 0.000 1.012 96 Y HN 0.468 nan 8.280 nan 0.000 0.555 97 G N -0.920 107.931 108.800 0.085 0.000 2.148 97 G HA2 -0.053 3.907 3.960 0.001 0.000 0.157 97 G HA3 -0.053 3.907 3.960 0.001 0.000 0.157 97 G C 0.142 175.015 174.900 -0.046 0.000 1.012 97 G CA -0.363 44.742 45.100 0.007 0.000 0.677 97 G HN 0.524 nan 8.290 nan 0.000 0.506 98 A N 0.216 123.000 122.820 -0.059 0.000 2.511 98 A HA 0.491 4.812 4.320 0.001 0.000 0.242 98 A C 1.257 178.699 177.584 -0.237 0.000 1.069 98 A CA 0.953 52.898 52.037 -0.154 0.000 0.763 98 A CB 0.315 19.225 19.000 -0.149 0.000 1.001 98 A HN 0.220 nan 8.150 nan 0.000 0.498 99 D N 1.446 121.636 120.400 -0.351 0.000 2.194 99 D HA 0.115 4.755 4.640 0.001 0.000 0.204 99 D C 0.911 176.768 176.300 -0.738 0.000 0.964 99 D CA 1.745 55.484 54.000 -0.436 0.000 0.846 99 D CB 0.231 40.800 40.800 -0.385 0.000 0.962 99 D HN 0.694 nan 8.370 nan 0.000 0.490 100 G N -0.232 107.844 108.800 -1.207 0.000 2.667 100 G HA2 0.480 4.441 3.960 0.001 0.000 0.298 100 G HA3 0.480 4.441 3.960 0.001 0.000 0.298 100 G C -1.364 173.069 174.900 -0.778 0.000 1.377 100 G CA -0.395 43.715 45.100 -1.650 0.000 0.964 100 G HN -0.077 nan 8.290 nan 0.000 0.493 101 V N 1.196 120.956 119.914 -0.257 0.000 2.357 101 V HA 0.643 4.764 4.120 0.001 0.000 0.284 101 V C 0.542 176.816 176.094 0.299 0.000 1.018 101 V CA -0.768 61.571 62.300 0.065 0.000 0.841 101 V CB 1.339 33.175 31.823 0.023 0.000 0.991 101 V HN 1.112 nan 8.190 nan 0.000 0.437 102 A N 5.054 128.105 122.820 0.385 0.000 2.343 102 A HA 0.587 4.907 4.320 0.001 0.000 0.305 102 A C -0.234 177.482 177.584 0.221 0.000 1.308 102 A CA -0.178 52.042 52.037 0.305 0.000 0.949 102 A CB 0.645 19.791 19.000 0.243 0.000 1.148 102 A HN 0.781 nan 8.150 nan 0.000 0.545 103 V N 4.823 124.854 119.914 0.196 0.000 2.509 103 V HA 0.332 4.453 4.120 0.001 0.000 0.284 103 V C 0.129 176.346 176.094 0.205 0.000 1.047 103 V CA -0.308 62.100 62.300 0.180 0.000 0.952 103 V CB 1.546 33.450 31.823 0.136 0.000 0.988 103 V HN 0.609 nan 8.190 nan 0.000 0.469 104 V N 8.027 128.069 119.914 0.214 0.000 2.470 104 V HA 0.166 4.286 4.120 0.001 0.000 0.276 104 V C 0.205 176.442 176.094 0.238 0.000 1.040 104 V CA -0.252 62.187 62.300 0.231 0.000 1.008 104 V CB 0.426 32.360 31.823 0.185 0.000 0.990 104 V HN 0.748 nan 8.190 nan 0.000 0.477 105 F N 8.807 128.854 119.950 0.161 0.000 2.563 105 F HA 0.254 4.782 4.527 0.001 0.000 0.363 105 F C -1.454 174.442 175.800 0.160 0.000 1.123 105 F CA -1.868 56.224 58.000 0.153 0.000 1.307 105 F CB 0.774 39.871 39.000 0.162 0.000 1.115 105 F HN 0.374 nan 8.300 nan 0.000 0.592 106 P HA -0.021 nan 4.420 nan 0.000 0.249 106 P C -0.309 176.912 177.300 -0.131 0.000 1.737 106 P CA 0.199 63.114 63.100 -0.308 0.000 1.128 106 P CB -0.859 30.632 31.700 -0.348 0.000 1.942 107 Y N 2.001 122.438 120.300 0.228 0.000 2.242 107 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 107 Y C 2.226 178.232 175.900 0.177 0.000 1.137 107 Y CA 0.604 58.911 58.100 0.344 0.000 1.181 107 Y CB -1.147 37.481 38.460 0.280 0.000 0.989 107 Y HN -0.046 nan 8.280 nan 0.000 0.527 108 R N 0.954 121.301 120.500 -0.256 0.000 2.081 108 R HA -0.099 4.241 4.340 0.001 0.000 0.235 108 R C 2.654 178.938 176.300 -0.027 0.000 1.131 108 R CA 1.266 57.303 56.100 -0.105 0.000 0.960 108 R CB -0.639 29.523 30.300 -0.231 0.000 0.856 108 R HN 0.535 nan 8.270 nan 0.000 0.436 109 A N 1.254 124.036 122.820 -0.065 0.000 1.902 109 A HA -0.169 4.152 4.320 0.001 0.000 0.217 109 A C 2.099 179.706 177.584 0.038 0.000 1.181 109 A CA 1.117 53.137 52.037 -0.029 0.000 0.623 109 A CB -0.478 18.479 19.000 -0.072 0.000 0.818 109 A HN 0.257 nan 8.150 nan 0.000 0.443 110 L N -0.692 120.596 121.223 0.108 0.000 2.012 110 L HA -0.145 4.195 4.340 0.001 0.000 0.210 110 L C 2.488 179.446 176.870 0.145 0.000 1.073 110 L CA 2.286 57.239 54.840 0.188 0.000 0.748 110 L CB -0.413 41.879 42.059 0.387 0.000 0.891 110 L HN 0.437 nan 8.230 nan 0.000 0.431 111 M N -1.008 118.680 119.600 0.147 0.000 2.279 111 M HA -0.139 4.342 4.480 0.001 0.000 0.264 111 M C 2.053 178.399 176.300 0.078 0.000 1.062 111 M CA 1.566 56.937 55.300 0.118 0.000 1.099 111 M CB -0.409 32.273 32.600 0.136 0.000 1.394 111 M HN 0.442 nan 8.290 nan 0.000 0.426 112 A N -0.574 122.283 122.820 0.061 0.000 2.206 112 A HA 0.312 4.633 4.320 0.001 0.000 0.211 112 A C 1.690 179.298 177.584 0.039 0.000 1.158 112 A CA 1.052 53.113 52.037 0.040 0.000 0.761 112 A CB -0.558 18.456 19.000 0.022 0.000 0.801 112 A HN 0.634 nan 8.150 nan 0.000 0.473 113 G N -1.180 107.651 108.800 0.053 0.000 2.175 113 G HA2 -0.189 3.772 3.960 0.001 0.000 0.182 113 G HA3 -0.189 3.772 3.960 0.001 0.000 0.182 113 G C -0.093 174.837 174.900 0.050 0.000 1.003 113 G CA 0.061 45.191 45.100 0.050 0.000 0.666 113 G HN 0.432 nan 8.290 nan 0.000 0.506 114 N N 1.216 119.947 118.700 0.053 0.000 2.645 114 N HA 0.380 5.121 4.740 0.001 0.000 0.233 114 N C 1.192 176.748 175.510 0.076 0.000 1.058 114 N CA -0.098 52.979 53.050 0.046 0.000 0.942 114 N CB 0.639 39.136 38.487 0.017 0.000 1.210 114 N HN 0.545 nan 8.380 nan 0.000 0.512 115 E N 1.053 121.309 120.200 0.093 0.000 2.158 115 E HA -0.156 4.194 4.350 0.001 0.000 0.191 115 E C 0.967 177.647 176.600 0.134 0.000 0.982 115 E CA 0.586 57.069 56.400 0.140 0.000 0.823 115 E CB 0.322 30.093 29.700 0.117 0.000 0.766 115 E HN 0.468 nan 8.360 nan 0.000 0.468 116 Q N 1.003 120.853 119.800 0.084 0.000 2.046 116 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 116 Q C 2.129 178.201 176.000 0.120 0.000 0.975 116 Q CA 1.049 56.909 55.803 0.095 0.000 0.836 116 Q CB -0.479 28.289 28.738 0.050 0.000 0.896 116 Q HN 0.172 nan 8.270 nan 0.000 0.428 117 V N -0.049 119.893 119.914 0.046 0.000 2.332 117 V HA -0.222 3.898 4.120 0.001 0.000 0.248 117 V C 1.931 177.979 176.094 -0.076 0.000 1.055 117 V CA 2.414 64.708 62.300 -0.011 0.000 1.038 117 V CB -0.983 30.810 31.823 -0.050 0.000 0.651 117 V HN 0.591 nan 8.190 nan 0.000 0.450 118 G N -1.486 107.227 108.800 -0.144 0.000 2.418 118 G HA2 -0.325 3.636 3.960 0.001 0.000 0.217 118 G HA3 -0.325 3.636 3.960 0.001 0.000 0.217 118 G C 1.545 176.449 174.900 0.007 0.000 1.158 118 G CA 1.050 45.912 45.100 -0.397 0.000 0.771 118 G HN 0.569 nan 8.290 nan 0.000 0.545 119 F N 1.836 121.817 119.950 0.052 0.000 2.102 119 F HA -0.049 4.479 4.527 0.002 0.000 0.298 119 F C 2.233 178.059 175.800 0.042 0.000 1.105 119 F CA 1.941 59.995 58.000 0.090 0.000 1.239 119 F CB 0.021 39.072 39.000 0.085 0.000 0.991 119 F HN 0.072 nan 8.300 nan 0.000 0.474 120 D N 0.457 120.946 120.400 0.149 0.000 2.144 120 D HA -0.152 4.488 4.640 0.001 0.000 0.200 120 D C 2.325 178.596 176.300 -0.048 0.000 0.978 120 D CA 1.119 55.157 54.000 0.062 0.000 0.833 120 D CB -0.528 40.335 40.800 0.104 0.000 0.961 120 D HN 0.378 nan 8.370 nan 0.000 0.470 121 L N 0.398 121.584 121.223 -0.061 0.000 1.988 121 L HA -0.163 4.177 4.340 0.001 0.000 0.207 121 L C 2.293 179.122 176.870 -0.069 0.000 1.071 121 L CA 0.975 55.773 54.840 -0.070 0.000 0.744 121 L CB -0.147 41.852 42.059 -0.100 0.000 0.893 121 L HN -0.137 nan 8.230 nan 0.000 0.433 122 V N 0.262 120.130 119.914 -0.077 0.000 2.332 122 V HA -0.349 3.772 4.120 0.001 0.000 0.248 122 V C 2.580 178.605 176.094 -0.116 0.000 1.055 122 V CA 2.267 64.539 62.300 -0.047 0.000 1.038 122 V CB -0.760 31.076 31.823 0.022 0.000 0.651 122 V HN 0.503 nan 8.190 nan 0.000 0.450 123 K N 0.342 120.598 120.400 -0.239 0.000 2.025 123 K HA -0.151 4.169 4.320 0.001 0.000 0.207 123 K C 2.243 178.769 176.600 -0.123 0.000 1.049 123 K CA 1.509 57.637 56.287 -0.266 0.000 0.933 123 K CB -0.335 31.883 32.500 -0.470 0.000 0.714 123 K HN 0.399 nan 8.250 nan 0.000 0.438 124 A N 0.930 123.698 122.820 -0.086 0.000 1.908 124 A HA -0.198 4.122 4.320 0.001 0.000 0.218 124 A C 2.398 179.964 177.584 -0.029 0.000 1.181 124 A CA 1.834 53.846 52.037 -0.041 0.000 0.627 124 A CB -0.966 18.019 19.000 -0.025 0.000 0.818 124 A HN 0.583 nan 8.150 nan 0.000 0.445 125 C N -1.347 117.937 119.300 -0.026 0.000 2.467 125 C HA 0.070 4.531 4.460 0.001 0.000 0.279 125 C C 2.609 177.594 174.990 -0.008 0.000 1.347 125 C CA 1.168 60.183 59.018 -0.005 0.000 1.748 125 C CB -0.658 27.092 27.740 0.017 0.000 1.977 125 C HN 0.686 nan 8.230 nan 0.000 0.501 126 K N 1.809 122.196 120.400 -0.022 0.000 2.057 126 K HA -0.111 4.210 4.320 0.001 0.000 0.206 126 K C 1.797 178.383 176.600 -0.023 0.000 1.050 126 K CA 1.578 57.852 56.287 -0.021 0.000 0.935 126 K CB -0.376 32.102 32.500 -0.037 0.000 0.715 126 K HN 0.522 nan 8.250 nan 0.000 0.439 127 E N -0.247 119.936 120.200 -0.028 0.000 2.049 127 E HA -0.238 4.112 4.350 0.001 0.000 0.198 127 E C 1.973 178.562 176.600 -0.018 0.000 1.007 127 E CA 1.354 57.741 56.400 -0.021 0.000 0.809 127 E CB -0.292 29.396 29.700 -0.019 0.000 0.749 127 E HN 0.439 nan 8.360 nan 0.000 0.450 128 A N 0.867 123.676 122.820 -0.018 0.000 1.865 128 A HA -0.244 4.076 4.320 0.001 0.000 0.217 128 A C 2.501 180.070 177.584 -0.025 0.000 1.191 128 A CA 1.621 53.646 52.037 -0.020 0.000 0.623 128 A CB -1.039 17.951 19.000 -0.017 0.000 0.826 128 A HN 0.396 nan 8.150 nan 0.000 0.444 129 C N -1.219 118.066 119.300 -0.025 0.000 2.432 129 C HA 0.070 4.531 4.460 0.001 0.000 0.277 129 C C 3.363 178.332 174.990 -0.035 0.000 1.249 129 C CA 0.810 59.807 59.018 -0.035 0.000 1.725 129 C CB -1.390 26.332 27.740 -0.030 0.000 2.028 129 C HN 0.711 nan 8.230 nan 0.000 0.477 130 A N 0.451 123.256 122.820 -0.025 0.000 1.940 130 A HA 0.008 4.328 4.320 0.001 0.000 0.219 130 A C 2.289 179.861 177.584 -0.021 0.000 1.176 130 A CA 2.072 54.097 52.037 -0.020 0.000 0.631 130 A CB -0.807 18.185 19.000 -0.013 0.000 0.814 130 A HN 0.623 nan 8.150 nan 0.000 0.446 131 A N -1.075 121.732 122.820 -0.021 0.000 2.121 131 A HA 0.347 4.667 4.320 0.001 0.000 0.218 131 A C 1.914 179.483 177.584 -0.025 0.000 1.154 131 A CA 1.590 53.615 52.037 -0.020 0.000 0.679 131 A CB -0.437 18.552 19.000 -0.019 0.000 0.795 131 A HN 1.137 nan 8.150 nan 0.000 0.458 132 A N -1.312 121.488 122.820 -0.032 0.000 2.508 132 A HA 0.386 4.707 4.320 0.001 0.000 0.257 132 A C 0.493 178.049 177.584 -0.045 0.000 1.226 132 A CA 0.200 52.213 52.037 -0.039 0.000 0.947 132 A CB -0.057 18.916 19.000 -0.046 0.000 1.079 132 A HN 0.357 nan 8.150 nan 0.000 0.531 133 N N -0.802 117.874 118.700 -0.040 0.000 2.754 133 N HA -0.124 4.616 4.740 0.001 0.000 0.248 133 N C -0.549 174.920 175.510 -0.067 0.000 1.093 133 N CA 1.094 54.118 53.050 -0.042 0.000 0.699 133 N CB -1.728 36.738 38.487 -0.034 0.000 1.016 133 N HN 0.274 nan 8.380 nan 0.000 0.552 134 V N 1.057 120.922 119.914 -0.081 0.000 2.459 134 V HA 0.404 4.525 4.120 0.001 0.000 0.295 134 V C 0.944 176.963 176.094 -0.126 0.000 1.029 134 V CA -0.813 61.404 62.300 -0.138 0.000 0.874 134 V CB 1.934 33.673 31.823 -0.140 0.000 0.985 134 V HN 0.128 nan 8.190 nan 0.000 0.438 135 L N 4.838 125.950 121.223 -0.185 0.000 2.426 135 L HA 0.321 4.661 4.340 0.001 0.000 0.271 135 L C -0.329 176.525 176.870 -0.026 0.000 1.169 135 L CA -0.133 54.669 54.840 -0.065 0.000 0.836 135 L CB 0.674 42.774 42.059 0.068 0.000 1.112 135 L HN 0.448 nan 8.230 nan 0.000 0.465 136 L N 2.498 123.792 121.223 0.119 0.000 2.305 136 L HA 0.428 4.768 4.340 0.001 0.000 0.284 136 L C -0.162 176.894 176.870 0.310 0.000 1.013 136 L CA 0.399 55.352 54.840 0.187 0.000 0.819 136 L CB 1.606 43.720 42.059 0.092 0.000 1.227 136 L HN 0.513 nan 8.230 nan 0.000 0.417 137 S N 3.000 118.956 115.700 0.427 0.000 2.651 137 S HA 0.784 5.255 4.470 0.001 0.000 0.291 137 S C -0.861 173.853 174.600 0.191 0.000 1.141 137 S CA -0.598 57.775 58.200 0.288 0.000 1.027 137 S CB 1.854 65.165 63.200 0.186 0.000 1.043 137 S HN 0.407 nan 8.310 nan 0.000 0.530 138 V N 2.916 122.910 119.914 0.134 0.000 2.483 138 V HA 0.433 4.553 4.120 0.001 0.000 0.297 138 V C -0.675 175.471 176.094 0.087 0.000 1.027 138 V CA -0.551 61.835 62.300 0.143 0.000 0.855 138 V CB 1.297 33.225 31.823 0.176 0.000 0.995 138 V HN 0.738 nan 8.190 nan 0.000 0.424 139 I N 5.889 126.523 120.570 0.107 0.000 2.312 139 I HA 0.323 4.493 4.170 0.001 0.000 0.291 139 I C 1.257 177.439 176.117 0.109 0.000 1.031 139 I CA -0.129 61.200 61.300 0.047 0.000 1.293 139 I CB 1.248 39.278 38.000 0.049 0.000 1.403 139 I HN 0.749 nan 8.210 nan 0.000 0.484 140 I N 1.589 122.170 120.570 0.018 0.000 3.427 140 I HA 0.272 4.443 4.170 0.001 0.000 0.288 140 I C 0.442 176.514 176.117 -0.075 0.000 1.249 140 I CA 0.110 61.415 61.300 0.008 0.000 1.421 140 I CB 0.043 37.956 38.000 -0.144 0.000 1.086 140 I HN 0.632 nan 8.210 nan 0.000 0.448 141 E N 2.298 122.400 120.200 -0.163 0.000 2.260 141 E HA -0.185 4.165 4.350 0.001 0.000 0.204 141 E C 1.027 177.442 176.600 -0.309 0.000 1.319 141 E CA 0.749 56.944 56.400 -0.342 0.000 0.679 141 E CB -1.489 27.738 29.700 -0.788 0.000 1.158 141 E HN 0.782 nan 8.360 nan 0.000 0.376 142 T N -2.742 111.714 114.554 -0.164 0.000 2.759 142 T HA -0.171 4.179 4.350 0.001 0.000 0.269 142 T C 1.975 176.618 174.700 -0.096 0.000 1.042 142 T CA 1.327 63.368 62.100 -0.099 0.000 1.140 142 T CB -0.411 68.435 68.868 -0.036 0.000 0.864 142 T HN 0.458 nan 8.240 nan 0.000 0.455 143 G N 1.253 109.986 108.800 -0.111 0.000 2.475 143 G HA2 -0.193 3.767 3.960 0.001 0.000 0.220 143 G HA3 -0.193 3.767 3.960 0.001 0.000 0.220 143 G C 1.698 176.543 174.900 -0.092 0.000 1.125 143 G CA 0.763 45.813 45.100 -0.083 0.000 0.755 143 G HN 0.486 nan 8.290 nan 0.000 0.565 144 E N -0.043 120.052 120.200 -0.176 0.000 2.127 144 E HA 0.140 4.491 4.350 0.001 0.000 0.191 144 E C 2.763 179.332 176.600 -0.052 0.000 0.964 144 E CA -0.021 56.296 56.400 -0.138 0.000 0.832 144 E CB -0.287 29.231 29.700 -0.302 0.000 0.790 144 E HN 0.409 nan 8.360 nan 0.000 0.465 145 L N 0.802 121.975 121.223 -0.083 0.000 2.046 145 L HA -0.207 4.134 4.340 0.001 0.000 0.208 145 L C 1.503 178.382 176.870 0.015 0.000 1.077 145 L CA 1.498 56.345 54.840 0.012 0.000 0.747 145 L CB -0.340 41.719 42.059 0.000 0.000 0.896 145 L HN 0.122 nan 8.230 nan 0.000 0.432 146 K N -1.974 118.421 120.400 -0.008 0.000 4.770 146 K HA -0.221 4.100 4.320 0.001 0.000 0.417 146 K C 0.034 176.637 176.600 0.006 0.000 0.474 146 K CA 1.984 58.271 56.287 0.001 0.000 1.797 146 K CB -1.221 31.286 32.500 0.010 0.000 1.001 146 K HN 0.290 nan 8.250 nan 0.000 0.567 147 D N 0.764 121.171 120.400 0.013 0.000 2.264 147 D HA 0.030 4.671 4.640 0.001 0.000 0.250 147 D C 1.014 177.318 176.300 0.007 0.000 1.113 147 D CA 0.154 54.161 54.000 0.012 0.000 0.871 147 D CB 1.602 42.413 40.800 0.020 0.000 1.167 147 D HN 0.292 nan 8.370 nan 0.000 0.447 148 E N 2.507 122.709 120.200 0.003 0.000 2.114 148 E HA -0.300 4.051 4.350 0.001 0.000 0.199 148 E C 1.476 178.075 176.600 -0.002 0.000 1.008 148 E CA 1.762 58.161 56.400 -0.002 0.000 0.810 148 E CB 0.146 29.843 29.700 -0.006 0.000 0.739 148 E HN 0.500 nan 8.360 nan 0.000 0.456 149 A N 0.477 123.299 122.820 0.004 0.000 1.968 149 A HA -0.020 4.300 4.320 0.001 0.000 0.217 149 A C 2.184 179.775 177.584 0.011 0.000 1.169 149 A CA 0.789 52.830 52.037 0.007 0.000 0.638 149 A CB -0.402 18.605 19.000 0.011 0.000 0.812 149 A HN 0.325 nan 8.150 nan 0.000 0.446 150 L N -0.391 120.843 121.223 0.017 0.000 2.027 150 L HA -0.157 4.184 4.340 0.001 0.000 0.206 150 L C 2.435 179.301 176.870 -0.006 0.000 1.074 150 L CA 1.249 56.104 54.840 0.025 0.000 0.745 150 L CB -0.496 41.590 42.059 0.046 0.000 0.898 150 L HN 0.372 nan 8.230 nan 0.000 0.433 151 I N -0.547 120.014 120.570 -0.014 0.000 2.194 151 I HA -0.364 3.807 4.170 0.001 0.000 0.246 151 I C 2.756 178.848 176.117 -0.042 0.000 1.093 151 I CA 1.440 62.719 61.300 -0.035 0.000 1.355 151 I CB -0.417 37.573 38.000 -0.018 0.000 1.046 151 I HN 0.228 nan 8.210 nan 0.000 0.413 152 R N 0.565 121.051 120.500 -0.023 0.000 2.081 152 R HA -0.201 4.140 4.340 0.001 0.000 0.235 152 R C 2.356 178.642 176.300 -0.023 0.000 1.131 152 R CA 1.383 57.472 56.100 -0.018 0.000 0.960 152 R CB -0.201 30.095 30.300 -0.008 0.000 0.856 152 R HN 0.112 nan 8.270 nan 0.000 0.436 153 K N 0.757 121.145 120.400 -0.020 0.000 2.025 153 K HA -0.013 4.308 4.320 0.001 0.000 0.207 153 K C 1.796 178.361 176.600 -0.059 0.000 1.049 153 K CA 1.676 57.960 56.287 -0.005 0.000 0.933 153 K CB -0.380 32.138 32.500 0.029 0.000 0.714 153 K HN 0.121 nan 8.250 nan 0.000 0.438 154 A N 0.052 122.766 122.820 -0.176 0.000 1.933 154 A HA -0.142 4.178 4.320 0.001 0.000 0.218 154 A C 2.272 179.586 177.584 -0.450 0.000 1.175 154 A CA 2.221 53.915 52.037 -0.571 0.000 0.628 154 A CB -0.873 17.711 19.000 -0.692 0.000 0.814 154 A HN 0.379 nan 8.150 nan 0.000 0.444 155 S N -0.748 114.830 115.700 -0.204 0.000 2.356 155 S HA -0.181 4.290 4.470 0.001 0.000 0.223 155 S C 2.008 176.595 174.600 -0.022 0.000 1.032 155 S CA 1.397 59.548 58.200 -0.081 0.000 1.005 155 S CB -0.287 62.905 63.200 -0.014 0.000 0.867 155 S HN 0.768 nan 8.310 nan 0.000 0.449 156 E N 0.968 121.165 120.200 -0.005 0.000 2.072 156 E HA -0.105 4.245 4.350 0.001 0.000 0.191 156 E C 2.005 178.665 176.600 0.100 0.000 0.985 156 E CA 0.903 57.331 56.400 0.048 0.000 0.801 156 E CB -0.192 29.534 29.700 0.043 0.000 0.750 156 E HN 0.484 nan 8.360 nan 0.000 0.452 157 I N 1.011 121.649 120.570 0.114 0.000 2.264 157 I HA -0.253 3.918 4.170 0.001 0.000 0.248 157 I C 2.477 178.760 176.117 0.276 0.000 1.111 157 I CA 1.025 62.481 61.300 0.261 0.000 1.382 157 I CB -0.174 38.050 38.000 0.374 0.000 1.060 157 I HN 0.073 nan 8.210 nan 0.000 0.418 158 S N 0.784 116.581 115.700 0.162 0.000 2.383 158 S HA -0.056 4.414 4.470 0.001 0.000 0.227 158 S C 1.989 176.654 174.600 0.108 0.000 1.026 158 S CA 1.078 59.370 58.200 0.152 0.000 0.981 158 S CB -0.243 63.009 63.200 0.088 0.000 0.818 158 S HN 0.333 nan 8.310 nan 0.000 0.472 159 I N 1.474 122.104 120.570 0.100 0.000 2.179 159 I HA -0.212 3.958 4.170 0.001 0.000 0.242 159 I C 2.305 178.487 176.117 0.109 0.000 1.088 159 I CA 1.267 62.623 61.300 0.092 0.000 1.357 159 I CB -0.282 37.770 38.000 0.086 0.000 1.051 159 I HN 0.190 nan 8.210 nan 0.000 0.409 160 K N 0.870 121.371 120.400 0.168 0.000 2.147 160 K HA -0.074 4.247 4.320 0.001 0.000 0.205 160 K C 2.053 178.807 176.600 0.258 0.000 1.049 160 K CA 1.345 57.780 56.287 0.247 0.000 0.936 160 K CB -0.198 32.504 32.500 0.336 0.000 0.722 160 K HN 0.315 nan 8.250 nan 0.000 0.446 161 A N 0.120 122.982 122.820 0.071 0.000 2.167 161 A HA 0.161 4.482 4.320 0.001 0.000 0.214 161 A C 1.374 178.861 177.584 -0.162 0.000 1.151 161 A CA 1.018 52.832 52.037 -0.372 0.000 0.735 161 A CB -0.086 18.572 19.000 -0.571 0.000 0.802 161 A HN 0.404 nan 8.150 nan 0.000 0.467 162 G N -2.295 106.488 108.800 -0.029 0.000 2.151 162 G HA2 0.231 4.191 3.960 0.001 0.000 0.140 162 G HA3 0.231 4.191 3.960 0.001 0.000 0.140 162 G C 0.319 175.222 174.900 0.005 0.000 1.020 162 G CA -0.018 45.077 45.100 -0.009 0.000 0.688 162 G HN 1.444 nan 8.290 nan 0.000 0.500 163 A N 0.229 123.065 122.820 0.026 0.000 2.565 163 A HA 0.450 4.770 4.320 0.001 0.000 0.237 163 A C 1.217 178.801 177.584 -0.001 0.000 1.053 163 A CA 1.165 53.227 52.037 0.042 0.000 0.755 163 A CB 0.281 19.325 19.000 0.075 0.000 0.980 163 A HN 0.247 nan 8.150 nan 0.000 0.506 164 D N 0.323 120.694 120.400 -0.048 0.000 2.240 164 D HA 0.076 4.716 4.640 0.001 0.000 0.206 164 D C -0.024 175.945 176.300 -0.552 0.000 0.963 164 D CA 1.388 55.233 54.000 -0.258 0.000 0.863 164 D CB 0.130 40.770 40.800 -0.267 0.000 0.973 164 D HN 0.819 nan 8.370 nan 0.000 0.501 165 H N -1.122 118.015 119.070 0.111 0.000 2.928 165 H HA 0.526 5.082 4.556 0.001 0.000 0.371 165 H C -0.360 174.997 175.328 0.049 0.000 1.186 165 H CA -0.922 55.167 56.048 0.069 0.000 1.134 165 H CB 2.177 31.926 29.762 -0.021 0.000 1.824 165 H HN -0.170 nan 8.280 nan 0.000 0.554 166 I N -0.796 119.884 120.570 0.184 0.000 2.569 166 I HA 0.795 4.965 4.170 0.001 0.000 0.296 166 I C -1.231 174.866 176.117 -0.035 0.000 1.028 166 I CA -1.203 60.163 61.300 0.111 0.000 1.082 166 I CB 2.076 40.172 38.000 0.161 0.000 1.264 166 I HN 0.236 nan 8.210 nan 0.000 0.429 167 V N 3.667 123.512 119.914 -0.115 0.000 2.638 167 V HA 0.263 4.383 4.120 0.001 0.000 0.306 167 V C 1.132 177.098 176.094 -0.213 0.000 1.052 167 V CA 0.011 62.121 62.300 -0.317 0.000 0.885 167 V CB 1.690 33.300 31.823 -0.355 0.000 0.999 167 V HN 1.014 nan 8.190 nan 0.000 0.424 168 T N 1.086 115.489 114.554 -0.253 0.000 2.652 168 T HA -0.055 4.295 4.350 0.001 0.000 0.267 168 T C 0.695 175.301 174.700 -0.156 0.000 1.039 168 T CA 1.436 63.463 62.100 -0.121 0.000 1.153 168 T CB -0.034 68.783 68.868 -0.084 0.000 0.863 168 T HN 0.595 nan 8.240 nan 0.000 0.428 169 S N 0.044 115.608 115.700 -0.227 0.000 2.541 169 S HA 0.479 4.949 4.470 0.001 0.000 0.271 169 S C 0.985 175.463 174.600 -0.202 0.000 1.133 169 S CA -0.301 57.782 58.200 -0.196 0.000 0.876 169 S CB 2.031 65.127 63.200 -0.173 0.000 1.105 169 S HN 0.590 nan 8.310 nan 0.000 0.470 170 T N -0.923 113.567 114.554 -0.105 0.000 2.951 170 T HA 0.229 4.580 4.350 0.001 0.000 0.268 170 T C 1.541 176.277 174.700 0.061 0.000 1.073 170 T CA 1.059 63.173 62.100 0.023 0.000 1.134 170 T CB -0.544 68.245 68.868 -0.131 0.000 0.884 170 T HN 1.769 nan 8.240 nan 0.000 0.479 171 G N 1.320 110.111 108.800 -0.016 0.000 2.143 171 G HA2 -0.215 3.746 3.960 0.001 0.000 0.249 171 G HA3 -0.215 3.746 3.960 0.001 0.000 0.249 171 G C 0.706 175.651 174.900 0.075 0.000 0.981 171 G CA 0.309 45.437 45.100 0.047 0.000 0.665 171 G HN 0.509 nan 8.290 nan 0.000 0.528 172 K N -0.275 120.137 120.400 0.021 0.000 2.413 172 K HA 0.409 4.730 4.320 0.001 0.000 0.204 172 K C 0.931 177.527 176.600 -0.006 0.000 1.041 172 K CA 0.821 57.114 56.287 0.011 0.000 1.082 172 K CB 1.004 33.462 32.500 -0.070 0.000 0.871 172 K HN 0.926 nan 8.250 nan 0.000 0.535 173 V N -3.486 116.418 119.914 -0.016 0.000 3.103 173 V HA 0.675 4.796 4.120 0.001 0.000 0.318 173 V C 1.326 177.420 176.094 -0.000 0.000 1.114 173 V CA -0.591 61.704 62.300 -0.010 0.000 1.020 173 V CB 1.546 33.349 31.823 -0.034 0.000 1.085 173 V HN -0.075 nan 8.190 nan 0.000 0.446 174 A N 1.187 124.011 122.820 0.006 0.000 1.930 174 A HA 0.170 4.490 4.320 0.001 0.000 0.217 174 A C 1.020 178.610 177.584 0.010 0.000 1.175 174 A CA 1.533 53.578 52.037 0.014 0.000 0.627 174 A CB -0.468 18.541 19.000 0.016 0.000 0.815 174 A HN 1.010 nan 8.150 nan 0.000 0.443 175 V N 0.051 119.963 119.914 -0.003 0.000 2.350 175 V HA 0.565 4.685 4.120 0.001 0.000 0.276 175 V C 0.962 177.043 176.094 -0.021 0.000 1.028 175 V CA -0.196 62.102 62.300 -0.004 0.000 0.860 175 V CB 0.633 32.453 31.823 -0.005 0.000 0.990 175 V HN 0.443 nan 8.190 nan 0.000 0.453 176 G N 3.082 111.877 108.800 -0.008 0.000 2.849 176 G HA2 0.643 4.604 3.960 0.001 0.000 0.174 176 G HA3 0.643 4.604 3.960 0.001 0.000 0.174 176 G C 0.231 175.123 174.900 -0.012 0.000 1.370 176 G CA -0.169 44.913 45.100 -0.031 0.000 1.040 176 G HN 1.003 nan 8.290 nan 0.000 0.582 177 A N -0.367 122.437 122.820 -0.027 0.000 2.531 177 A HA 0.519 4.840 4.320 0.001 0.000 0.236 177 A C 0.776 178.468 177.584 0.180 0.000 1.062 177 A CA 0.992 53.045 52.037 0.027 0.000 0.760 177 A CB -0.466 18.440 19.000 -0.156 0.000 0.995 177 A HN 1.434 nan 8.150 nan 0.000 0.501 178 T N -0.307 114.386 114.554 0.232 0.000 2.916 178 T HA 0.625 4.976 4.350 0.001 0.000 0.292 178 T C -2.337 172.557 174.700 0.324 0.000 1.055 178 T CA -1.713 60.537 62.100 0.250 0.000 1.009 178 T CB 1.701 70.638 68.868 0.115 0.000 1.118 178 T HN 0.214 nan 8.240 nan 0.000 0.497 179 P HA -0.048 nan 4.420 nan 0.000 0.216 179 P C 1.829 179.157 177.300 0.046 0.000 1.153 179 P CA 2.173 65.271 63.100 -0.002 0.000 0.858 179 P CB -0.118 31.488 31.700 -0.156 0.000 0.789 180 E N -0.405 119.815 120.200 0.035 0.000 2.047 180 E HA -0.183 4.167 4.350 0.001 0.000 0.191 180 E C 2.121 178.741 176.600 0.033 0.000 0.987 180 E CA 1.853 58.262 56.400 0.016 0.000 0.799 180 E CB -1.632 28.071 29.700 0.005 0.000 0.752 180 E HN 0.145 nan 8.360 nan 0.000 0.449 181 S N 0.282 116.025 115.700 0.072 0.000 2.368 181 S HA -0.115 4.356 4.470 0.001 0.000 0.226 181 S C 2.528 177.188 174.600 0.101 0.000 1.044 181 S CA 1.741 59.993 58.200 0.086 0.000 1.062 181 S CB -0.597 62.672 63.200 0.116 0.000 0.931 181 S HN 0.867 nan 8.310 nan 0.000 0.440 182 A N 1.601 124.535 122.820 0.191 0.000 1.873 182 A HA -0.224 4.096 4.320 0.001 0.000 0.218 182 A C 2.086 179.555 177.584 -0.191 0.000 1.193 182 A CA 2.103 54.201 52.037 0.102 0.000 0.629 182 A CB -0.764 18.506 19.000 0.450 0.000 0.826 182 A HN 0.476 nan 8.150 nan 0.000 0.447 183 R N -0.335 120.122 120.500 -0.071 0.000 2.094 183 R HA -0.170 4.170 4.340 0.001 0.000 0.239 183 R C 2.038 178.259 176.300 -0.131 0.000 1.137 183 R CA 2.144 58.174 56.100 -0.117 0.000 0.943 183 R CB -0.517 29.734 30.300 -0.081 0.000 0.850 183 R HN 0.588 nan 8.270 nan 0.000 0.433 184 I N 0.254 120.775 120.570 -0.082 0.000 2.208 184 I HA -0.354 3.817 4.170 0.001 0.000 0.245 184 I C 2.481 178.556 176.117 -0.070 0.000 1.097 184 I CA 1.586 62.849 61.300 -0.063 0.000 1.363 184 I CB -0.208 37.775 38.000 -0.029 0.000 1.051 184 I HN 0.333 nan 8.210 nan 0.000 0.413 185 M N -0.730 118.816 119.600 -0.091 0.000 2.200 185 M HA -0.149 4.332 4.480 0.001 0.000 0.265 185 M C 2.386 178.637 176.300 -0.082 0.000 1.066 185 M CA 1.656 56.925 55.300 -0.051 0.000 1.127 185 M CB -0.193 32.444 32.600 0.062 0.000 1.379 185 M HN 0.212 nan 8.290 nan 0.000 0.420 186 M N -0.396 119.065 119.600 -0.232 0.000 2.229 186 M HA -0.168 4.313 4.480 0.001 0.000 0.264 186 M C 1.708 178.004 176.300 -0.007 0.000 1.063 186 M CA 1.493 56.748 55.300 -0.075 0.000 1.114 186 M CB -0.279 32.235 32.600 -0.143 0.000 1.387 186 M HN 0.241 nan 8.290 nan 0.000 0.420 187 E N -0.356 119.786 120.200 -0.097 0.000 2.106 187 E HA -0.146 4.204 4.350 0.001 0.000 0.192 187 E C 1.980 178.566 176.600 -0.022 0.000 0.984 187 E CA 1.128 57.472 56.400 -0.094 0.000 0.806 187 E CB 0.015 29.652 29.700 -0.104 0.000 0.750 187 E HN 0.289 nan 8.360 nan 0.000 0.458 188 V N 1.508 121.421 119.914 -0.001 0.000 2.287 188 V HA -0.289 3.831 4.120 0.001 0.000 0.248 188 V C 2.236 178.367 176.094 0.062 0.000 1.053 188 V CA 1.592 63.908 62.300 0.026 0.000 1.027 188 V CB -0.427 31.412 31.823 0.027 0.000 0.646 188 V HN 0.289 nan 8.190 nan 0.000 0.447 189 I N -0.516 120.115 120.570 0.101 0.000 2.179 189 I HA -0.272 3.899 4.170 0.001 0.000 0.242 189 I C 2.795 179.003 176.117 0.153 0.000 1.088 189 I CA 1.862 63.237 61.300 0.125 0.000 1.357 189 I CB -0.463 37.618 38.000 0.135 0.000 1.051 189 I HN 0.235 nan 8.210 nan 0.000 0.409 190 R N 1.000 121.659 120.500 0.265 0.000 2.082 190 R HA -0.226 4.114 4.340 0.001 0.000 0.234 190 R C 1.897 178.241 176.300 0.074 0.000 1.136 190 R CA 2.362 58.585 56.100 0.205 0.000 0.935 190 R CB -0.254 30.021 30.300 -0.040 0.000 0.842 190 R HN 0.289 nan 8.270 nan 0.000 0.430 191 D N -0.059 120.360 120.400 0.032 0.000 2.218 191 D HA -0.146 4.495 4.640 0.001 0.000 0.204 191 D C 1.740 178.057 176.300 0.027 0.000 0.976 191 D CA 1.278 55.286 54.000 0.014 0.000 0.853 191 D CB -0.014 40.787 40.800 0.001 0.000 0.939 191 D HN 0.354 nan 8.370 nan 0.000 0.481 192 M N -1.181 118.444 119.600 0.042 0.000 2.541 192 M HA 0.133 4.613 4.480 0.001 0.000 0.252 192 M C 1.110 177.438 176.300 0.047 0.000 1.125 192 M CA 0.603 55.930 55.300 0.044 0.000 1.091 192 M CB 0.660 33.291 32.600 0.053 0.000 1.420 192 M HN 0.103 nan 8.290 nan 0.000 0.486 193 G N 1.026 109.857 108.800 0.052 0.000 2.136 193 G HA2 -0.206 3.755 3.960 0.001 0.000 0.242 193 G HA3 -0.206 3.755 3.960 0.001 0.000 0.242 193 G C 0.412 175.342 174.900 0.049 0.000 0.989 193 G CA 0.329 45.459 45.100 0.050 0.000 0.682 193 G HN 0.559 nan 8.290 nan 0.000 0.522 194 V N -1.330 118.615 119.914 0.051 0.000 3.177 194 V HA 0.463 4.583 4.120 0.001 0.000 0.342 194 V C 1.785 177.907 176.094 0.047 0.000 1.379 194 V CA 0.997 63.328 62.300 0.051 0.000 1.191 194 V CB 0.606 32.465 31.823 0.059 0.000 1.167 194 V HN 0.468 nan 8.190 nan 0.000 0.471 195 E N 1.470 121.668 120.200 -0.005 0.000 2.338 195 E HA -0.220 4.131 4.350 0.001 0.000 0.197 195 E C 1.512 178.236 176.600 0.207 0.000 1.007 195 E CA 1.162 57.531 56.400 -0.052 0.000 0.849 195 E CB -0.187 29.115 29.700 -0.664 0.000 0.774 195 E HN 0.683 nan 8.360 nan 0.000 0.506 196 K N 0.472 120.944 120.400 0.120 0.000 2.217 196 K HA -0.029 4.291 4.320 0.001 0.000 0.202 196 K C 1.739 178.389 176.600 0.083 0.000 1.051 196 K CA 1.687 58.044 56.287 0.116 0.000 0.952 196 K CB 0.122 32.670 32.500 0.080 0.000 0.736 196 K HN 0.349 nan 8.250 nan 0.000 0.453 197 T N -3.286 111.311 114.554 0.072 0.000 3.040 197 T HA 0.215 4.566 4.350 0.001 0.000 0.266 197 T C 0.132 174.841 174.700 0.015 0.000 1.005 197 T CA -0.488 61.634 62.100 0.037 0.000 0.906 197 T CB 0.512 69.397 68.868 0.030 0.000 1.082 197 T HN -0.224 nan 8.240 nan 0.000 0.531 198 V N 1.458 121.411 119.914 0.065 0.000 2.482 198 V HA 0.794 4.914 4.120 0.001 0.000 0.295 198 V C 0.652 176.868 176.094 0.203 0.000 1.026 198 V CA -0.764 61.580 62.300 0.073 0.000 0.856 198 V CB 1.251 33.132 31.823 0.097 0.000 1.001 198 V HN 0.512 nan 8.190 nan 0.000 0.424 199 G N 2.574 111.517 108.800 0.238 0.000 2.671 199 G HA2 0.765 4.725 3.960 0.001 0.000 0.275 199 G HA3 0.765 4.725 3.960 0.001 0.000 0.275 199 G C -1.579 173.584 174.900 0.438 0.000 1.368 199 G CA -0.523 44.773 45.100 0.327 0.000 1.044 199 G HN 0.539 nan 8.290 nan 0.000 0.543 200 F N -0.550 119.481 119.950 0.135 0.000 2.588 200 F HA 0.664 5.192 4.527 0.002 0.000 0.314 200 F C -1.236 174.469 175.800 -0.158 0.000 1.134 200 F CA -1.246 56.816 58.000 0.103 0.000 0.961 200 F CB 1.693 40.895 39.000 0.335 0.000 1.239 200 F HN 0.274 nan 8.300 nan 0.000 0.448 201 I N 7.547 127.363 120.570 -1.256 0.000 2.439 201 I HA 0.384 4.554 4.170 0.001 0.000 0.285 201 I C -2.589 172.692 176.117 -1.393 0.000 1.021 201 I CA -2.007 58.592 61.300 -1.169 0.000 1.091 201 I CB 2.053 39.560 38.000 -0.822 0.000 1.242 201 I HN 0.331 nan 8.210 nan 0.000 0.439 202 P HA 0.412 nan 4.420 nan 0.000 0.287 202 P C -0.979 175.979 177.300 -0.570 0.000 1.281 202 P CA -0.177 62.493 63.100 -0.717 0.000 0.781 202 P CB 1.603 32.864 31.700 -0.732 0.000 0.903 203 A N 2.557 125.089 122.820 -0.480 0.000 2.498 203 A HA 0.865 5.186 4.320 0.001 0.000 0.298 203 A C -0.029 177.401 177.584 -0.255 0.000 1.075 203 A CA -0.454 51.320 52.037 -0.438 0.000 0.714 203 A CB 1.237 19.686 19.000 -0.917 0.000 1.299 203 A HN 0.802 nan 8.150 nan 0.000 0.407 204 G N -0.264 108.488 108.800 -0.080 0.000 3.436 204 G HA2 0.477 4.438 3.960 0.001 0.000 0.685 204 G HA3 0.477 4.438 3.960 0.001 0.000 0.685 204 G C 1.248 176.160 174.900 0.019 0.000 1.039 204 G CA 0.801 45.896 45.100 -0.008 0.000 0.879 204 G HN 2.887 nan 8.290 nan 0.000 0.478 205 G N -0.698 108.138 108.800 0.060 0.000 2.148 205 G HA2 0.022 3.983 3.960 0.001 0.000 0.254 205 G HA3 0.022 3.983 3.960 0.001 0.000 0.254 205 G C 0.548 175.498 174.900 0.082 0.000 0.981 205 G CA 0.580 45.718 45.100 0.064 0.000 0.670 205 G HN 2.032 nan 8.290 nan 0.000 0.528 206 V N 0.210 120.168 119.914 0.073 0.000 2.387 206 V HA 0.449 4.570 4.120 0.001 0.000 0.260 206 V C 1.427 177.562 176.094 0.069 0.000 1.054 206 V CA 0.565 62.922 62.300 0.094 0.000 0.967 206 V CB 0.938 32.789 31.823 0.047 0.000 1.036 206 V HN 0.383 nan 8.190 nan 0.000 0.481 207 R N 2.114 122.659 120.500 0.075 0.000 2.191 207 R HA 0.157 4.497 4.340 0.001 0.000 0.196 207 R C 0.923 177.248 176.300 0.041 0.000 0.991 207 R CA 0.788 56.917 56.100 0.048 0.000 1.075 207 R CB 0.608 30.936 30.300 0.047 0.000 1.040 207 R HN 0.839 nan 8.270 nan 0.000 0.526 208 T N -3.961 110.626 114.554 0.055 0.000 2.916 208 T HA 0.580 4.931 4.350 0.001 0.000 0.292 208 T C 1.015 175.747 174.700 0.053 0.000 1.064 208 T CA -0.405 61.722 62.100 0.045 0.000 1.011 208 T CB 1.891 70.783 68.868 0.040 0.000 1.152 208 T HN -0.004 nan 8.240 nan 0.000 0.510 209 A N 0.616 123.461 122.820 0.042 0.000 1.948 209 A HA -0.123 4.197 4.320 0.001 0.000 0.220 209 A C 2.023 179.638 177.584 0.051 0.000 1.177 209 A CA 2.107 54.171 52.037 0.045 0.000 0.636 209 A CB -1.124 17.898 19.000 0.036 0.000 0.815 209 A HN 0.927 nan 8.150 nan 0.000 0.449 210 E N 0.301 120.526 120.200 0.042 0.000 2.106 210 E HA -0.117 4.233 4.350 0.001 0.000 0.192 210 E C 1.593 178.217 176.600 0.041 0.000 0.984 210 E CA 1.207 57.627 56.400 0.032 0.000 0.806 210 E CB -0.191 29.521 29.700 0.019 0.000 0.750 210 E HN 0.586 nan 8.360 nan 0.000 0.458 211 D N 0.421 120.863 120.400 0.070 0.000 2.097 211 D HA -0.164 4.477 4.640 0.001 0.000 0.195 211 D C 1.898 178.329 176.300 0.217 0.000 0.989 211 D CA 1.542 55.614 54.000 0.120 0.000 0.827 211 D CB -0.413 40.493 40.800 0.178 0.000 0.966 211 D HN 0.210 nan 8.370 nan 0.000 0.456 212 A N 0.983 123.927 122.820 0.206 0.000 1.883 212 A HA -0.273 4.047 4.320 0.001 0.000 0.217 212 A C 2.173 179.872 177.584 0.192 0.000 1.186 212 A CA 2.090 54.267 52.037 0.233 0.000 0.624 212 A CB -0.862 18.221 19.000 0.138 0.000 0.822 212 A HN 0.294 nan 8.150 nan 0.000 0.444 213 Q N -0.430 119.433 119.800 0.104 0.000 2.096 213 Q HA -0.267 4.074 4.340 0.001 0.000 0.204 213 Q C 2.282 178.299 176.000 0.029 0.000 0.982 213 Q CA 2.847 58.686 55.803 0.060 0.000 0.850 213 Q CB -0.405 28.352 28.738 0.031 0.000 0.901 213 Q HN 0.620 nan 8.270 nan 0.000 0.422 214 K N 0.132 120.523 120.400 -0.016 0.000 2.009 214 K HA -0.212 4.109 4.320 0.001 0.000 0.210 214 K C 1.715 178.226 176.600 -0.148 0.000 1.049 214 K CA 1.843 58.053 56.287 -0.128 0.000 0.929 214 K CB -1.568 30.789 32.500 -0.238 0.000 0.714 214 K HN 0.465 nan 8.250 nan 0.000 0.440 215 Y N 0.467 120.823 120.300 0.092 0.000 2.181 215 Y HA -0.033 4.518 4.550 0.001 0.000 0.288 215 Y C 2.336 178.270 175.900 0.056 0.000 1.146 215 Y CA 1.333 59.529 58.100 0.161 0.000 1.164 215 Y CB -0.407 38.233 38.460 0.299 0.000 0.982 215 Y HN 0.143 nan 8.280 nan 0.000 0.515 216 L N -0.749 120.564 121.223 0.150 0.000 2.046 216 L HA -0.264 4.076 4.340 0.001 0.000 0.208 216 L C 2.557 179.382 176.870 -0.075 0.000 1.077 216 L CA 1.401 56.213 54.840 -0.047 0.000 0.747 216 L CB -0.690 41.392 42.059 0.039 0.000 0.896 216 L HN 0.312 nan 8.230 nan 0.000 0.432 217 A N 0.484 123.285 122.820 -0.032 0.000 1.917 217 A HA -0.267 4.054 4.320 0.001 0.000 0.219 217 A C 2.045 179.592 177.584 -0.062 0.000 1.182 217 A CA 2.074 54.085 52.037 -0.043 0.000 0.633 217 A CB -0.800 18.173 19.000 -0.045 0.000 0.819 217 A HN 0.504 nan 8.150 nan 0.000 0.448 218 I N -0.303 120.230 120.570 -0.062 0.000 2.226 218 I HA -0.279 3.892 4.170 0.001 0.000 0.245 218 I C 2.923 178.985 176.117 -0.091 0.000 1.100 218 I CA 1.137 62.391 61.300 -0.076 0.000 1.374 218 I CB -0.482 37.493 38.000 -0.042 0.000 1.057 218 I HN 0.345 nan 8.210 nan 0.000 0.413 219 A N 0.630 123.409 122.820 -0.069 0.000 1.898 219 A HA -0.216 4.104 4.320 0.001 0.000 0.216 219 A C 1.963 179.582 177.584 0.059 0.000 1.181 219 A CA 2.037 54.092 52.037 0.031 0.000 0.620 219 A CB -0.569 18.393 19.000 -0.064 0.000 0.819 219 A HN 0.322 nan 8.150 nan 0.000 0.442 220 D N -0.586 119.819 120.400 0.008 0.000 2.097 220 D HA -0.150 4.490 4.640 0.001 0.000 0.195 220 D C 1.923 178.202 176.300 -0.037 0.000 0.989 220 D CA 1.369 55.383 54.000 0.023 0.000 0.827 220 D CB -0.393 40.411 40.800 0.006 0.000 0.966 220 D HN 0.645 nan 8.370 nan 0.000 0.456 221 E N 0.201 120.352 120.200 -0.081 0.000 2.070 221 E HA -0.189 4.161 4.350 0.001 0.000 0.197 221 E C 2.209 178.681 176.600 -0.213 0.000 1.004 221 E CA 0.902 57.227 56.400 -0.125 0.000 0.805 221 E CB -0.117 29.508 29.700 -0.126 0.000 0.744 221 E HN 0.254 nan 8.360 nan 0.000 0.451 222 L N -1.118 119.905 121.223 -0.334 0.000 2.131 222 L HA -0.064 4.277 4.340 0.001 0.000 0.206 222 L C 1.653 177.990 176.870 -0.889 0.000 1.087 222 L CA 0.752 55.188 54.840 -0.672 0.000 0.767 222 L CB -0.004 41.486 42.059 -0.948 0.000 0.917 222 L HN 0.137 nan 8.230 nan 0.000 0.441 223 F N -1.053 118.728 119.950 -0.281 0.000 2.767 223 F HA 0.448 4.976 4.527 0.001 0.000 0.323 223 F C 1.146 176.900 175.800 -0.077 0.000 1.091 223 F CA 0.099 57.913 58.000 -0.310 0.000 1.192 223 F CB 0.242 38.760 39.000 -0.803 0.000 1.056 223 F HN 0.019 nan 8.300 nan 0.000 0.571 224 G N 0.820 109.689 108.800 0.115 0.000 2.746 224 G HA2 0.082 4.043 3.960 0.001 0.000 0.685 224 G HA3 0.082 4.043 3.960 0.001 0.000 0.685 224 G C 0.643 175.660 174.900 0.195 0.000 1.350 224 G CA -0.450 44.725 45.100 0.124 0.000 0.837 224 G HN 0.491 nan 8.290 nan 0.000 0.564 225 A N -0.659 122.238 122.820 0.127 0.000 2.119 225 A HA 0.256 4.577 4.320 0.001 0.000 0.216 225 A C 1.815 179.465 177.584 0.109 0.000 1.152 225 A CA 2.186 54.287 52.037 0.107 0.000 0.708 225 A CB -0.210 18.826 19.000 0.061 0.000 0.805 225 A HN 0.725 nan 8.150 nan 0.000 0.460 226 D N -1.714 118.764 120.400 0.129 0.000 2.162 226 D HA -0.101 4.539 4.640 0.001 0.000 0.203 226 D C 1.426 177.806 176.300 0.133 0.000 0.967 226 D CA 0.982 55.047 54.000 0.108 0.000 0.840 226 D CB -0.160 40.700 40.800 0.102 0.000 0.972 226 D HN 0.710 nan 8.370 nan 0.000 0.482 227 W N 1.827 123.141 121.300 0.024 0.000 2.379 227 W HA -0.088 4.573 4.660 0.002 0.000 0.307 227 W C 2.280 178.792 176.519 -0.010 0.000 1.200 227 W CA 1.918 59.264 57.345 0.001 0.000 1.297 227 W CB -0.343 29.133 29.460 0.026 0.000 1.140 227 W HN -0.065 nan 8.180 nan 0.000 0.507 228 A N -0.154 122.810 122.820 0.240 0.000 2.019 228 A HA -0.190 4.130 4.320 0.001 0.000 0.219 228 A C 1.543 179.051 177.584 -0.127 0.000 1.164 228 A CA 2.040 54.115 52.037 0.063 0.000 0.644 228 A CB -0.790 18.312 19.000 0.170 0.000 0.805 228 A HN 0.311 nan 8.150 nan 0.000 0.449 229 D N -0.649 119.698 120.400 -0.089 0.000 2.347 229 D HA 0.191 4.831 4.640 0.001 0.000 0.213 229 D C 1.833 178.032 176.300 -0.168 0.000 0.985 229 D CA 1.042 54.981 54.000 -0.101 0.000 0.879 229 D CB 0.093 40.874 40.800 -0.032 0.000 0.919 229 D HN 0.450 nan 8.370 nan 0.000 0.526 230 A N -0.327 122.345 122.820 -0.247 0.000 2.063 230 A HA 0.179 4.500 4.320 0.001 0.000 0.211 230 A C 1.984 179.314 177.584 -0.423 0.000 1.177 230 A CA 0.412 52.298 52.037 -0.252 0.000 0.759 230 A CB 0.407 19.290 19.000 -0.194 0.000 0.857 230 A HN 0.045 nan 8.150 nan 0.000 0.468 231 R N -1.859 118.192 120.500 -0.748 0.000 2.471 231 R HA 0.080 4.421 4.340 0.001 0.000 0.326 231 R C -0.480 175.162 176.300 -1.096 0.000 0.875 231 R CA -0.161 55.378 56.100 -0.935 0.000 1.102 231 R CB 0.415 30.062 30.300 -1.088 0.000 1.749 231 R HN 0.523 nan 8.270 nan 0.000 0.487 232 H N 0.338 118.791 119.070 -1.028 0.000 2.623 232 H HA 0.193 4.750 4.556 0.001 0.000 0.299 232 H C -1.395 173.564 175.328 -0.615 0.000 1.052 232 H CA -0.293 55.413 56.048 -0.571 0.000 1.231 232 H CB 0.311 30.002 29.762 -0.118 0.000 1.389 232 H HN -0.015 nan 8.280 nan 0.000 0.469 233 Y N 2.385 122.333 120.300 -0.586 0.000 2.320 233 Y HA 0.376 4.927 4.550 0.002 0.000 0.334 233 Y C 0.719 176.296 175.900 -0.538 0.000 1.055 233 Y CA -0.473 57.275 58.100 -0.587 0.000 1.143 233 Y CB 1.175 39.054 38.460 -0.969 0.000 1.193 233 Y HN 0.650 nan 8.280 nan 0.000 0.477 234 A N 3.811 126.538 122.820 -0.156 0.000 2.386 234 A HA 0.521 4.842 4.320 0.001 0.000 0.248 234 A C -1.295 176.217 177.584 -0.121 0.000 1.082 234 A CA -0.076 51.894 52.037 -0.112 0.000 0.789 234 A CB 0.070 19.056 19.000 -0.024 0.000 1.025 234 A HN 0.663 nan 8.150 nan 0.000 0.490 235 F N 0.580 120.372 119.950 -0.263 0.000 2.573 235 F HA 0.624 5.151 4.527 0.001 0.000 0.316 235 F C 0.148 175.842 175.800 -0.176 0.000 1.148 235 F CA 0.676 58.518 58.000 -0.264 0.000 0.940 235 F CB 1.774 40.534 39.000 -0.401 0.000 1.214 235 F HN 1.103 nan 8.300 nan 0.000 0.448 236 G N 2.439 110.801 108.800 -0.730 0.000 2.322 236 G HA2 0.589 4.550 3.960 0.001 0.000 0.295 236 G HA3 0.589 4.550 3.960 0.001 0.000 0.295 236 G C -1.917 172.728 174.900 -0.426 0.000 1.369 236 G CA -0.226 44.627 45.100 -0.411 0.000 0.821 236 G HN 0.997 nan 8.290 nan 0.000 0.536 237 A N -0.529 122.162 122.820 -0.216 0.000 2.257 237 A HA 0.730 5.051 4.320 0.001 0.000 0.290 237 A C 1.890 179.405 177.584 -0.114 0.000 1.201 237 A CA 0.926 52.870 52.037 -0.155 0.000 0.863 237 A CB 0.367 19.322 19.000 -0.076 0.000 1.256 237 A HN 2.046 nan 8.150 nan 0.000 0.506 238 S N -0.678 114.970 115.700 -0.086 0.000 2.515 238 S HA -0.111 4.360 4.470 0.001 0.000 0.231 238 S C 1.740 176.316 174.600 -0.041 0.000 0.987 238 S CA 1.299 59.460 58.200 -0.065 0.000 0.936 238 S CB -0.701 62.464 63.200 -0.058 0.000 0.766 238 S HN 1.332 nan 8.310 nan 0.000 0.528 239 S N 2.121 117.801 115.700 -0.034 0.000 2.368 239 S HA -0.046 4.424 4.470 0.001 0.000 0.224 239 S C 1.812 176.403 174.600 -0.015 0.000 1.029 239 S CA 0.880 59.070 58.200 -0.017 0.000 0.988 239 S CB -0.790 62.405 63.200 -0.008 0.000 0.838 239 S HN 0.443 nan 8.310 nan 0.000 0.462 240 L N 1.119 122.326 121.223 -0.027 0.000 2.017 240 L HA 0.134 4.475 4.340 0.001 0.000 0.208 240 L C 2.289 179.147 176.870 -0.020 0.000 1.073 240 L CA 1.710 56.538 54.840 -0.020 0.000 0.745 240 L CB -1.110 40.927 42.059 -0.037 0.000 0.894 240 L HN 0.440 nan 8.230 nan 0.000 0.432 241 L N 0.178 121.379 121.223 -0.037 0.000 2.017 241 L HA -0.069 4.272 4.340 0.001 0.000 0.208 241 L C 2.532 179.394 176.870 -0.014 0.000 1.073 241 L CA 2.126 56.947 54.840 -0.031 0.000 0.745 241 L CB -1.256 40.775 42.059 -0.047 0.000 0.894 241 L HN 0.297 nan 8.230 nan 0.000 0.432 242 A N -1.461 121.352 122.820 -0.010 0.000 1.908 242 A HA -0.268 4.053 4.320 0.001 0.000 0.218 242 A C 2.551 180.143 177.584 0.015 0.000 1.181 242 A CA 2.147 54.186 52.037 0.003 0.000 0.627 242 A CB -1.192 17.810 19.000 0.002 0.000 0.818 242 A HN 0.573 nan 8.150 nan 0.000 0.445 243 S N -0.601 115.107 115.700 0.012 0.000 2.368 243 S HA -0.071 4.399 4.470 0.001 0.000 0.224 243 S C 1.938 176.554 174.600 0.025 0.000 1.029 243 S CA 1.317 59.529 58.200 0.019 0.000 0.988 243 S CB -0.497 62.715 63.200 0.019 0.000 0.838 243 S HN 0.487 nan 8.310 nan 0.000 0.462 244 L N 0.999 122.235 121.223 0.021 0.000 2.046 244 L HA -0.088 4.252 4.340 0.001 0.000 0.208 244 L C 2.472 179.364 176.870 0.036 0.000 1.077 244 L CA 1.099 55.955 54.840 0.026 0.000 0.747 244 L CB -0.555 41.514 42.059 0.016 0.000 0.896 244 L HN 0.337 nan 8.230 nan 0.000 0.432 245 L N -0.074 121.169 121.223 0.033 0.000 2.046 245 L HA -0.221 4.119 4.340 0.001 0.000 0.208 245 L C 2.819 179.755 176.870 0.110 0.000 1.077 245 L CA 1.259 56.136 54.840 0.062 0.000 0.747 245 L CB -0.566 41.513 42.059 0.034 0.000 0.896 245 L HN 0.302 nan 8.230 nan 0.000 0.432 246 K N 0.982 121.424 120.400 0.069 0.000 2.057 246 K HA -0.191 4.130 4.320 0.001 0.000 0.207 246 K C 2.026 178.655 176.600 0.047 0.000 1.049 246 K CA 1.541 57.861 56.287 0.054 0.000 0.931 246 K CB -0.103 32.418 32.500 0.034 0.000 0.714 246 K HN 0.245 nan 8.250 nan 0.000 0.440 247 A N 1.490 124.337 122.820 0.046 0.000 1.978 247 A HA -0.092 4.228 4.320 0.001 0.000 0.220 247 A C 2.092 179.705 177.584 0.048 0.000 1.170 247 A CA 1.225 53.286 52.037 0.039 0.000 0.636 247 A CB -0.396 18.626 19.000 0.036 0.000 0.810 247 A HN 0.369 nan 8.150 nan 0.000 0.448 248 L N -1.515 119.758 121.223 0.084 0.000 2.592 248 L HA 0.247 4.588 4.340 0.001 0.000 0.227 248 L C 1.456 178.378 176.870 0.086 0.000 1.127 248 L CA 0.470 55.381 54.840 0.119 0.000 0.884 248 L CB -0.091 42.082 42.059 0.190 0.000 1.065 248 L HN 0.552 nan 8.230 nan 0.000 0.457 249 G N -0.057 108.761 108.800 0.031 0.000 2.142 249 G HA2 -0.242 3.719 3.960 0.001 0.000 0.225 249 G HA3 -0.242 3.719 3.960 0.001 0.000 0.225 249 G C -0.264 174.498 174.900 -0.229 0.000 1.015 249 G CA -0.357 44.689 45.100 -0.090 0.000 0.716 249 G HN 0.488 nan 8.290 nan 0.000 0.508 250 H N -0.637 118.434 119.070 0.002 0.000 2.495 250 H HA 0.617 5.174 4.556 0.001 0.000 0.348 250 H C 0.815 176.143 175.328 0.000 0.000 1.113 250 H CA 0.625 56.674 56.048 0.001 0.000 1.195 250 H CB 1.676 31.438 29.762 0.001 0.000 1.521 250 H HN 1.336 nan 8.280 nan 0.000 0.509 251 G N 0.000 108.860 108.800 0.099 0.000 5.446 251 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 251 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 251 G CA 0.000 45.133 45.100 0.055 0.000 0.502 251 G HN 0.000 nan 8.290 nan 0.000 0.925