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 2xdu_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVEK 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.060 176.094 -0.056 0.000 1.182 17 V CA 0.000 62.300 62.300 0.001 0.000 1.235 17 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 18 E N 1.869 122.038 120.200 -0.051 0.000 2.191 18 E HA 0.685 5.058 4.350 0.037 0.000 0.278 18 E C -0.692 175.676 176.600 -0.388 0.000 0.972 18 E CA -0.562 55.689 56.400 -0.248 0.000 0.804 18 E CB 2.147 31.718 29.700 -0.214 0.000 1.110 18 E HN 0.669 nan 8.360 nan 0.000 0.394 19 T N 2.914 117.095 114.554 -0.622 0.000 2.823 19 T HA 0.526 4.898 4.350 0.037 0.000 0.279 19 T C -0.875 173.254 174.700 -0.953 0.000 0.998 19 T CA -0.540 61.210 62.100 -0.583 0.000 0.994 19 T CB 0.364 69.016 68.868 -0.361 0.000 0.960 19 T HN 0.208 nan 8.240 nan 0.000 0.448 20 F N 0.889 120.400 119.950 -0.731 0.000 2.577 20 F HA 0.706 5.256 4.527 0.038 0.000 0.318 20 F C 0.330 175.676 175.800 -0.757 0.000 1.065 20 F CA -1.345 56.168 58.000 -0.813 0.000 0.929 20 F CB 1.424 39.618 39.000 -1.342 0.000 1.237 20 F HN 0.612 nan 8.300 nan 0.000 0.468 21 A N 1.898 124.594 122.820 -0.206 0.000 2.328 21 A HA 0.627 4.969 4.320 0.037 0.000 0.284 21 A C -0.813 176.835 177.584 0.106 0.000 1.160 21 A CA -0.383 51.619 52.037 -0.059 0.000 0.818 21 A CB -0.112 18.898 19.000 0.017 0.000 1.087 21 A HN 0.536 nan 8.150 nan 0.000 0.504 22 F N 0.909 121.034 119.950 0.291 0.000 2.545 22 F HA 0.105 4.655 4.527 0.039 0.000 0.348 22 F C 1.464 177.373 175.800 0.182 0.000 1.163 22 F CA 0.819 59.026 58.000 0.344 0.000 1.331 22 F CB 0.547 39.700 39.000 0.254 0.000 1.138 22 F HN 0.609 nan 8.300 nan 0.000 0.602 23 Q N 1.337 121.356 119.800 0.366 0.000 2.386 23 Q HA 0.118 4.480 4.340 0.037 0.000 0.282 23 Q C 1.229 177.317 176.000 0.148 0.000 1.050 23 Q CA 0.209 56.132 55.803 0.199 0.000 0.918 23 Q CB 0.596 29.423 28.738 0.149 0.000 1.266 23 Q HN 0.854 nan 8.270 nan 0.000 0.423 24 A N 3.193 126.068 122.820 0.092 0.000 1.903 24 A HA -0.319 4.023 4.320 0.037 0.000 0.219 24 A C 1.697 179.287 177.584 0.010 0.000 1.191 24 A CA 2.263 54.331 52.037 0.050 0.000 0.638 24 A CB -0.411 18.608 19.000 0.032 0.000 0.823 24 A HN 0.855 nan 8.150 nan 0.000 0.451 25 E N -0.328 119.871 120.200 -0.001 0.000 2.150 25 E HA -0.093 4.280 4.350 0.037 0.000 0.193 25 E C 1.839 178.377 176.600 -0.104 0.000 0.985 25 E CA 1.003 57.377 56.400 -0.042 0.000 0.814 25 E CB -0.176 29.507 29.700 -0.028 0.000 0.752 25 E HN 0.588 nan 8.360 nan 0.000 0.466 26 I N 0.735 121.237 120.570 -0.113 0.000 2.353 26 I HA -0.124 4.068 4.170 0.037 0.000 0.248 26 I C 2.235 178.131 176.117 -0.367 0.000 1.119 26 I CA 1.078 62.201 61.300 -0.294 0.000 1.417 26 I CB -1.363 36.510 38.000 -0.213 0.000 1.078 26 I HN 0.060 nan 8.210 nan 0.000 0.421 27 A N 0.268 122.976 122.820 -0.187 0.000 1.908 27 A HA -0.278 4.064 4.320 0.037 0.000 0.218 27 A C 2.357 179.844 177.584 -0.163 0.000 1.181 27 A CA 1.896 53.833 52.037 -0.166 0.000 0.627 27 A CB -0.765 18.245 19.000 0.018 0.000 0.818 27 A HN 0.514 nan 8.150 nan 0.000 0.445 28 Q N -1.006 118.721 119.800 -0.123 0.000 2.084 28 Q HA -0.179 4.184 4.340 0.037 0.000 0.202 28 Q C 2.019 177.937 176.000 -0.137 0.000 0.978 28 Q CA 1.661 57.399 55.803 -0.108 0.000 0.844 28 Q CB -0.242 28.446 28.738 -0.083 0.000 0.898 28 Q HN 0.566 nan 8.270 nan 0.000 0.426 29 L N 0.335 121.451 121.223 -0.180 0.000 2.012 29 L HA -0.192 4.170 4.340 0.037 0.000 0.210 29 L C 2.163 178.930 176.870 -0.172 0.000 1.073 29 L CA 1.864 56.602 54.840 -0.171 0.000 0.748 29 L CB -0.353 41.566 42.059 -0.235 0.000 0.891 29 L HN 0.321 nan 8.230 nan 0.000 0.431 30 M N -1.412 118.024 119.600 -0.274 0.000 2.117 30 M HA -0.197 4.306 4.480 0.037 0.000 0.262 30 M C 2.259 178.464 176.300 -0.158 0.000 1.065 30 M CA 1.865 57.008 55.300 -0.263 0.000 1.114 30 M CB -0.395 31.925 32.600 -0.467 0.000 1.361 30 M HN 0.245 nan 8.290 nan 0.000 0.408 31 S N 1.046 116.664 115.700 -0.136 0.000 2.368 31 S HA -0.142 4.351 4.470 0.037 0.000 0.225 31 S C 1.820 176.390 174.600 -0.049 0.000 1.030 31 S CA 1.211 59.366 58.200 -0.075 0.000 0.999 31 S CB -0.494 62.669 63.200 -0.062 0.000 0.844 31 S HN 0.443 nan 8.310 nan 0.000 0.459 32 L N 1.373 122.558 121.223 -0.064 0.000 2.012 32 L HA -0.133 4.229 4.340 0.037 0.000 0.210 32 L C 2.059 178.914 176.870 -0.025 0.000 1.073 32 L CA 1.566 56.373 54.840 -0.055 0.000 0.748 32 L CB -0.309 41.694 42.059 -0.094 0.000 0.891 32 L HN 0.285 nan 8.230 nan 0.000 0.431 33 I N -0.357 120.206 120.570 -0.012 0.000 2.226 33 I HA -0.341 3.852 4.170 0.037 0.000 0.245 33 I C 2.335 178.481 176.117 0.049 0.000 1.100 33 I CA 1.619 62.936 61.300 0.028 0.000 1.374 33 I CB -0.211 37.828 38.000 0.064 0.000 1.057 33 I HN 0.280 nan 8.210 nan 0.000 0.413 34 I N 0.638 121.231 120.570 0.040 0.000 2.286 34 I HA -0.242 3.951 4.170 0.037 0.000 0.245 34 I C 1.899 178.051 176.117 0.059 0.000 1.104 34 I CA 1.216 62.551 61.300 0.058 0.000 1.397 34 I CB -0.338 37.688 38.000 0.044 0.000 1.072 34 I HN 0.282 nan 8.210 nan 0.000 0.417 35 N N -0.298 118.428 118.700 0.042 0.000 2.405 35 N HA 0.018 4.780 4.740 0.037 0.000 0.175 35 N C 0.468 176.028 175.510 0.083 0.000 1.051 35 N CA 0.459 53.541 53.050 0.054 0.000 0.899 35 N CB -0.093 38.412 38.487 0.029 0.000 1.000 35 N HN 0.173 nan 8.380 nan 0.000 0.451 36 T N 1.600 116.199 114.554 0.075 0.000 2.870 36 T HA 0.085 4.457 4.350 0.037 0.000 0.300 36 T C -0.136 174.675 174.700 0.186 0.000 0.989 36 T CA -0.384 61.780 62.100 0.105 0.000 1.139 36 T CB 0.351 69.246 68.868 0.046 0.000 0.920 36 T HN -0.000 nan 8.240 nan 0.000 0.537 37 F N 4.922 124.925 119.950 0.089 0.000 2.502 37 F HA 0.378 4.928 4.527 0.039 0.000 0.371 37 F C -0.554 175.364 175.800 0.197 0.000 1.083 37 F CA -0.666 57.401 58.000 0.111 0.000 1.174 37 F CB -0.029 39.014 39.000 0.071 0.000 1.096 37 F HN 0.555 nan 8.300 nan 0.000 0.545 38 Y N 4.725 124.665 120.300 -0.600 0.000 2.264 38 Y HA 0.195 4.763 4.550 0.030 0.000 0.321 38 Y C 0.079 175.720 175.900 -0.431 0.000 1.199 38 Y CA -0.679 57.179 58.100 -0.404 0.000 1.175 38 Y CB 0.940 39.319 38.460 -0.135 0.000 1.213 38 Y HN 0.516 nan 8.280 nan 0.000 0.414 39 S N 2.706 117.889 115.700 -0.862 0.000 2.436 39 S HA -0.102 4.390 4.470 0.037 0.000 0.228 39 S C 1.008 175.354 174.600 -0.424 0.000 1.014 39 S CA 0.686 58.554 58.200 -0.554 0.000 0.950 39 S CB -0.153 62.816 63.200 -0.385 0.000 0.784 39 S HN 0.751 nan 8.310 nan 0.000 0.504 40 N N 1.686 119.946 118.700 -0.734 0.000 3.210 40 N HA 0.045 4.807 4.740 0.037 0.000 0.314 40 N C 0.695 176.185 175.510 -0.033 0.000 1.291 40 N CA -0.067 52.765 53.050 -0.363 0.000 1.202 40 N CB 0.015 38.273 38.487 -0.381 0.000 1.475 40 N HN 0.334 nan 8.380 nan 0.000 0.554 41 K N 0.377 120.810 120.400 0.056 0.000 2.288 41 K HA -0.148 4.195 4.320 0.037 0.000 0.201 41 K C 1.643 178.357 176.600 0.190 0.000 1.048 41 K CA 0.862 57.250 56.287 0.168 0.000 0.956 41 K CB 0.120 32.702 32.500 0.136 0.000 0.746 41 K HN 0.571 nan 8.250 nan 0.000 0.461 42 E N 1.774 122.083 120.200 0.181 0.000 2.331 42 E HA -0.210 4.162 4.350 0.037 0.000 0.199 42 E C 1.788 178.286 176.600 -0.170 0.000 1.008 42 E CA 1.141 57.587 56.400 0.077 0.000 0.843 42 E CB -0.738 29.103 29.700 0.236 0.000 0.761 42 E HN 0.473 nan 8.360 nan 0.000 0.507 43 I N 0.107 120.618 120.570 -0.099 0.000 2.530 43 I HA -0.180 4.012 4.170 0.037 0.000 0.257 43 I C 2.339 178.299 176.117 -0.262 0.000 1.179 43 I CA 1.010 62.153 61.300 -0.262 0.000 1.440 43 I CB -0.977 36.947 38.000 -0.125 0.000 1.087 43 I HN 0.168 nan 8.210 nan 0.000 0.440 44 F N 0.860 120.702 119.950 -0.179 0.000 2.154 44 F HA -0.171 4.380 4.527 0.040 0.000 0.301 44 F C 1.930 177.623 175.800 -0.178 0.000 1.087 44 F CA 1.470 59.355 58.000 -0.191 0.000 1.274 44 F CB -1.121 37.735 39.000 -0.240 0.000 1.009 44 F HN 0.184 nan 8.300 nan 0.000 0.485 45 L N 1.135 121.432 121.223 -1.543 0.000 2.072 45 L HA -0.005 4.357 4.340 0.037 0.000 0.205 45 L C 2.791 179.397 176.870 -0.440 0.000 1.079 45 L CA 1.672 55.870 54.840 -1.071 0.000 0.752 45 L CB -1.042 40.398 42.059 -1.032 0.000 0.906 45 L HN 0.304 nan 8.230 nan 0.000 0.436 46 R N -0.578 119.698 120.500 -0.372 0.000 2.096 46 R HA -0.193 4.169 4.340 0.037 0.000 0.240 46 R C 2.001 178.207 176.300 -0.156 0.000 1.139 46 R CA 1.773 57.746 56.100 -0.211 0.000 0.952 46 R CB -0.149 29.989 30.300 -0.270 0.000 0.854 46 R HN 0.394 nan 8.270 nan 0.000 0.436 47 E N 0.723 120.820 120.200 -0.172 0.000 2.072 47 E HA -0.171 4.201 4.350 0.037 0.000 0.191 47 E C 2.157 178.719 176.600 -0.065 0.000 0.985 47 E CA 1.091 57.431 56.400 -0.100 0.000 0.801 47 E CB -0.236 29.413 29.700 -0.085 0.000 0.750 47 E HN 0.443 nan 8.360 nan 0.000 0.452 48 L N 0.371 121.552 121.223 -0.070 0.000 2.093 48 L HA -0.087 4.275 4.340 0.037 0.000 0.208 48 L C 2.550 179.400 176.870 -0.034 0.000 1.085 48 L CA 0.723 55.547 54.840 -0.026 0.000 0.755 48 L CB -0.372 41.688 42.059 0.002 0.000 0.904 48 L HN 0.065 nan 8.230 nan 0.000 0.435 49 I N -0.818 119.718 120.570 -0.056 0.000 2.252 49 I HA -0.288 3.904 4.170 0.037 0.000 0.245 49 I C 2.858 178.968 176.117 -0.011 0.000 1.102 49 I CA 1.296 62.578 61.300 -0.030 0.000 1.385 49 I CB -0.255 37.724 38.000 -0.034 0.000 1.064 49 I HN 0.230 nan 8.210 nan 0.000 0.414 50 S N 1.223 116.911 115.700 -0.020 0.000 2.368 50 S HA -0.197 4.296 4.470 0.037 0.000 0.225 50 S C 1.881 176.474 174.600 -0.012 0.000 1.030 50 S CA 1.805 60.001 58.200 -0.006 0.000 0.999 50 S CB -0.291 62.897 63.200 -0.019 0.000 0.844 50 S HN 0.395 nan 8.310 nan 0.000 0.459 51 N N 1.449 120.134 118.700 -0.025 0.000 2.069 51 N HA -0.031 4.731 4.740 0.037 0.000 0.191 51 N C 1.985 177.466 175.510 -0.048 0.000 1.031 51 N CA 1.584 54.612 53.050 -0.037 0.000 0.852 51 N CB -0.967 37.499 38.487 -0.035 0.000 1.018 51 N HN 0.373 nan 8.380 nan 0.000 0.423 52 S N 0.010 115.684 115.700 -0.044 0.000 2.368 52 S HA -0.131 4.362 4.470 0.037 0.000 0.225 52 S C 2.094 176.641 174.600 -0.089 0.000 1.030 52 S CA 1.265 59.424 58.200 -0.068 0.000 0.999 52 S CB -0.428 62.742 63.200 -0.050 0.000 0.844 52 S HN 0.428 nan 8.310 nan 0.000 0.459 53 S N 1.300 116.988 115.700 -0.021 0.000 2.368 53 S HA -0.166 4.327 4.470 0.037 0.000 0.225 53 S C 1.479 176.096 174.600 0.029 0.000 1.030 53 S CA 1.447 59.677 58.200 0.050 0.000 0.999 53 S CB -0.557 62.737 63.200 0.157 0.000 0.844 53 S HN 0.385 nan 8.310 nan 0.000 0.459 54 D N 1.377 121.779 120.400 0.005 0.000 2.144 54 D HA -0.005 4.657 4.640 0.037 0.000 0.199 54 D C 2.176 178.451 176.300 -0.041 0.000 0.984 54 D CA 1.339 55.334 54.000 -0.008 0.000 0.834 54 D CB -0.619 40.167 40.800 -0.023 0.000 0.955 54 D HN 0.508 nan 8.370 nan 0.000 0.465 55 A N 0.302 123.076 122.820 -0.078 0.000 1.930 55 A HA -0.064 4.278 4.320 0.037 0.000 0.217 55 A C 2.349 179.845 177.584 -0.146 0.000 1.175 55 A CA 0.703 52.681 52.037 -0.098 0.000 0.627 55 A CB -0.626 18.310 19.000 -0.107 0.000 0.815 55 A HN 0.188 nan 8.150 nan 0.000 0.443 56 L N -0.452 120.618 121.223 -0.254 0.000 2.056 56 L HA -0.176 4.186 4.340 0.037 0.000 0.207 56 L C 2.059 178.805 176.870 -0.206 0.000 1.078 56 L CA 1.352 55.927 54.840 -0.443 0.000 0.749 56 L CB -0.606 40.768 42.059 -1.141 0.000 0.901 56 L HN 0.261 nan 8.230 nan 0.000 0.433 57 D N 0.111 120.498 120.400 -0.021 0.000 2.123 57 D HA -0.213 4.449 4.640 0.037 0.000 0.196 57 D C 2.115 178.468 176.300 0.089 0.000 0.992 57 D CA 1.213 55.292 54.000 0.133 0.000 0.833 57 D CB -0.031 40.840 40.800 0.119 0.000 0.954 57 D HN 0.218 nan 8.370 nan 0.000 0.455 58 K N 0.050 120.470 120.400 0.034 0.000 2.002 58 K HA -0.140 4.202 4.320 0.037 0.000 0.209 58 K C 2.150 178.794 176.600 0.073 0.000 1.048 58 K CA 0.716 57.040 56.287 0.061 0.000 0.930 58 K CB -0.218 32.295 32.500 0.022 0.000 0.714 58 K HN -0.009 nan 8.250 nan 0.000 0.438 59 I N 1.321 121.888 120.570 -0.005 0.000 2.286 59 I HA -0.222 3.971 4.170 0.037 0.000 0.248 59 I C 2.322 178.439 176.117 0.001 0.000 1.115 59 I CA 1.306 62.586 61.300 -0.033 0.000 1.392 59 I CB -0.225 37.715 38.000 -0.099 0.000 1.065 59 I HN 0.127 nan 8.210 nan 0.000 0.418 60 R N -0.834 119.687 120.500 0.036 0.000 2.083 60 R HA -0.280 4.083 4.340 0.037 0.000 0.237 60 R C 2.502 178.854 176.300 0.087 0.000 1.137 60 R CA 2.211 58.355 56.100 0.073 0.000 0.951 60 R CB -0.705 29.681 30.300 0.144 0.000 0.851 60 R HN 0.508 nan 8.270 nan 0.000 0.434 61 Y N 1.395 121.703 120.300 0.013 0.000 2.145 61 Y HA -0.153 4.420 4.550 0.039 0.000 0.286 61 Y C 1.800 177.700 175.900 -0.001 0.000 1.145 61 Y CA 1.934 60.040 58.100 0.009 0.000 1.148 61 Y CB -0.100 38.366 38.460 0.010 0.000 0.981 61 Y HN 0.167 nan 8.280 nan 0.000 0.507 62 E N -0.324 119.839 120.200 -0.062 0.000 2.110 62 E HA -0.202 4.170 4.350 0.037 0.000 0.193 62 E C 2.322 178.826 176.600 -0.160 0.000 0.988 62 E CA 1.484 57.794 56.400 -0.149 0.000 0.804 62 E CB -0.262 29.425 29.700 -0.021 0.000 0.745 62 E HN 0.608 nan 8.360 nan 0.000 0.458 63 S N 0.871 116.510 115.700 -0.102 0.000 2.442 63 S HA -0.093 4.400 4.470 0.037 0.000 0.236 63 S C 2.031 176.572 174.600 -0.098 0.000 1.007 63 S CA 0.524 58.675 58.200 -0.081 0.000 0.965 63 S CB -0.399 62.773 63.200 -0.047 0.000 0.773 63 S HN 0.192 nan 8.310 nan 0.000 0.504 64 L N 1.663 122.799 121.223 -0.144 0.000 2.131 64 L HA -0.060 4.302 4.340 0.037 0.000 0.210 64 L C 2.942 179.725 176.870 -0.145 0.000 1.092 64 L CA 1.648 56.405 54.840 -0.140 0.000 0.759 64 L CB -1.120 40.836 42.059 -0.171 0.000 0.903 64 L HN 0.634 nan 8.230 nan 0.000 0.435 65 T N -5.601 108.841 114.554 -0.187 0.000 3.014 65 T HA 0.024 4.396 4.350 0.037 0.000 0.250 65 T C 0.469 175.114 174.700 -0.092 0.000 1.060 65 T CA -0.067 61.950 62.100 -0.139 0.000 1.040 65 T CB 0.259 69.027 68.868 -0.166 0.000 0.971 65 T HN 0.030 nan 8.240 nan 0.000 0.497 66 D N 1.534 121.881 120.400 -0.089 0.000 2.364 66 D HA 0.365 5.027 4.640 0.037 0.000 0.251 66 D C -2.386 173.881 176.300 -0.055 0.000 1.282 66 D CA -2.336 51.628 54.000 -0.060 0.000 0.927 66 D CB 1.853 42.622 40.800 -0.051 0.000 1.267 66 D HN -0.109 nan 8.370 nan 0.000 0.531 67 P HA -0.136 nan 4.420 nan 0.000 0.219 67 P C 1.386 178.666 177.300 -0.034 0.000 1.146 67 P CA 0.952 64.029 63.100 -0.038 0.000 0.808 67 P CB 0.175 31.857 31.700 -0.030 0.000 0.779 68 S N -0.508 115.174 115.700 -0.031 0.000 2.500 68 S HA -0.110 4.382 4.470 0.037 0.000 0.239 68 S C 1.656 176.236 174.600 -0.034 0.000 0.989 68 S CA 0.788 58.972 58.200 -0.027 0.000 0.951 68 S CB -0.905 62.283 63.200 -0.021 0.000 0.759 68 S HN 0.188 nan 8.310 nan 0.000 0.523 69 K N 0.686 121.060 120.400 -0.043 0.000 2.362 69 K HA 0.153 4.496 4.320 0.037 0.000 0.200 69 K C 1.135 177.698 176.600 -0.063 0.000 1.046 69 K CA 0.726 56.979 56.287 -0.057 0.000 0.952 69 K CB -0.308 32.152 32.500 -0.067 0.000 0.753 69 K HN 0.456 nan 8.250 nan 0.000 0.466 70 L N 0.702 121.896 121.223 -0.049 0.000 2.653 70 L HA 0.014 4.376 4.340 0.037 0.000 0.231 70 L C 0.713 177.561 176.870 -0.036 0.000 1.153 70 L CA -0.102 54.711 54.840 -0.046 0.000 0.933 70 L CB 0.057 42.095 42.059 -0.035 0.000 1.175 70 L HN 0.008 nan 8.230 nan 0.000 0.473 71 D N -0.067 120.314 120.400 -0.033 0.000 2.219 71 D HA -0.123 4.540 4.640 0.037 0.000 0.205 71 D C 2.144 178.429 176.300 -0.025 0.000 0.970 71 D CA 1.318 55.303 54.000 -0.024 0.000 0.851 71 D CB 0.157 40.945 40.800 -0.020 0.000 0.943 71 D HN 0.291 nan 8.370 nan 0.000 0.488 72 S N -0.689 114.990 115.700 -0.035 0.000 2.603 72 S HA 0.366 4.859 4.470 0.037 0.000 0.220 72 S C 0.964 175.541 174.600 -0.040 0.000 0.967 72 S CA 0.150 58.328 58.200 -0.037 0.000 0.920 72 S CB 0.321 63.491 63.200 -0.049 0.000 0.773 72 S HN 0.245 nan 8.310 nan 0.000 0.529 73 G N 0.596 109.373 108.800 -0.039 0.000 2.350 73 G HA2 0.127 4.110 3.960 0.037 0.000 0.274 73 G HA3 0.127 4.110 3.960 0.037 0.000 0.274 73 G C -0.252 174.623 174.900 -0.042 0.000 1.621 73 G CA -0.872 44.207 45.100 -0.036 0.000 0.935 73 G HN 0.081 nan 8.290 nan 0.000 0.694 74 K N 0.164 120.551 120.400 -0.021 0.000 2.243 74 K HA 0.068 4.410 4.320 0.037 0.000 0.201 74 K C 0.826 177.419 176.600 -0.010 0.000 1.051 74 K CA 0.506 56.785 56.287 -0.012 0.000 0.970 74 K CB 0.348 32.852 32.500 0.006 0.000 0.755 74 K HN 0.627 nan 8.250 nan 0.000 0.465 75 E N 1.491 121.685 120.200 -0.011 0.000 2.344 75 E HA 0.118 4.490 4.350 0.037 0.000 0.270 75 E C -0.714 175.807 176.600 -0.132 0.000 1.021 75 E CA 0.021 56.427 56.400 0.011 0.000 0.887 75 E CB 0.758 30.531 29.700 0.123 0.000 0.997 75 E HN 0.090 nan 8.360 nan 0.000 0.429 76 L N 5.777 126.972 121.223 -0.048 0.000 2.324 76 L HA 0.390 4.752 4.340 0.037 0.000 0.274 76 L C -0.074 176.799 176.870 0.004 0.000 1.012 76 L CA -0.517 54.251 54.840 -0.120 0.000 0.859 76 L CB 0.164 42.225 42.059 0.004 0.000 1.224 76 L HN 0.611 nan 8.230 nan 0.000 0.429 77 H N 2.493 121.552 119.070 -0.018 0.000 2.990 77 H HA 0.658 5.236 4.556 0.037 0.000 0.336 77 H C -1.498 173.829 175.328 -0.003 0.000 1.306 77 H CA -1.080 54.994 56.048 0.044 0.000 1.118 77 H CB 2.284 32.090 29.762 0.073 0.000 1.856 77 H HN 0.291 nan 8.280 nan 0.000 0.538 78 I N 1.545 122.280 120.570 0.274 0.000 2.466 78 I HA 0.265 4.457 4.170 0.037 0.000 0.289 78 I C -0.838 175.360 176.117 0.134 0.000 1.026 78 I CA -0.480 60.917 61.300 0.162 0.000 1.078 78 I CB 1.971 40.024 38.000 0.088 0.000 1.249 78 I HN 0.496 nan 8.210 nan 0.000 0.429 79 N N 6.614 125.353 118.700 0.066 0.000 2.321 79 N HA 0.657 5.419 4.740 0.037 0.000 0.299 79 N C -1.388 174.039 175.510 -0.138 0.000 1.048 79 N CA -0.776 52.239 53.050 -0.057 0.000 0.836 79 N CB 2.298 40.638 38.487 -0.245 0.000 1.269 79 N HN 0.334 nan 8.380 nan 0.000 0.486 80 L N 3.248 124.403 121.223 -0.114 0.000 2.305 80 L HA 0.565 4.927 4.340 0.037 0.000 0.284 80 L C -0.776 176.007 176.870 -0.144 0.000 1.013 80 L CA -0.562 54.226 54.840 -0.088 0.000 0.819 80 L CB 1.188 43.250 42.059 0.005 0.000 1.227 80 L HN 0.459 nan 8.230 nan 0.000 0.417 81 I N 5.315 125.779 120.570 -0.177 0.000 2.495 81 I HA 0.313 4.506 4.170 0.037 0.000 0.277 81 I C -2.339 173.750 176.117 -0.047 0.000 1.045 81 I CA -1.725 59.467 61.300 -0.180 0.000 1.135 81 I CB 1.885 39.669 38.000 -0.360 0.000 1.241 81 I HN 0.317 nan 8.210 nan 0.000 0.469 82 P HA 0.199 nan 4.420 nan 0.000 0.282 82 P C -1.018 176.302 177.300 0.033 0.000 1.249 82 P CA -0.463 62.658 63.100 0.034 0.000 0.806 82 P CB 1.309 33.044 31.700 0.060 0.000 0.984 83 N N 2.217 120.929 118.700 0.020 0.000 2.549 83 N HA 0.119 4.882 4.740 0.037 0.000 0.281 83 N C 0.457 175.980 175.510 0.022 0.000 1.084 83 N CA -0.331 52.732 53.050 0.023 0.000 0.862 83 N CB 1.123 39.618 38.487 0.013 0.000 1.333 83 N HN 0.134 nan 8.380 nan 0.000 0.523 84 K N 1.576 121.992 120.400 0.027 0.000 2.211 84 K HA -0.094 4.248 4.320 0.037 0.000 0.203 84 K C 1.228 177.844 176.600 0.025 0.000 1.050 84 K CA 1.429 57.731 56.287 0.025 0.000 0.945 84 K CB 0.371 32.885 32.500 0.023 0.000 0.732 84 K HN 0.443 nan 8.250 nan 0.000 0.451 85 Q N 0.782 120.598 119.800 0.027 0.000 2.046 85 Q HA -0.128 4.234 4.340 0.037 0.000 0.200 85 Q C 1.183 177.202 176.000 0.033 0.000 0.975 85 Q CA 1.528 57.348 55.803 0.028 0.000 0.836 85 Q CB 0.085 28.840 28.738 0.028 0.000 0.896 85 Q HN 0.235 nan 8.270 nan 0.000 0.428 86 D N -0.580 119.840 120.400 0.033 0.000 2.349 86 D HA 0.020 4.682 4.640 0.037 0.000 0.215 86 D C -0.177 176.152 176.300 0.047 0.000 1.016 86 D CA 0.075 54.102 54.000 0.045 0.000 0.870 86 D CB 0.104 40.927 40.800 0.038 0.000 0.917 86 D HN 0.123 nan 8.370 nan 0.000 0.524 87 R N 1.059 121.578 120.500 0.031 0.000 3.251 87 R HA -0.171 4.191 4.340 0.037 0.000 0.249 87 R C -0.941 175.359 176.300 -0.000 0.000 0.949 87 R CA 0.912 57.028 56.100 0.027 0.000 0.645 87 R CB -2.089 28.237 30.300 0.042 0.000 1.065 87 R HN 0.314 nan 8.270 nan 0.000 0.452 88 T N -1.740 112.794 114.554 -0.035 0.000 2.893 88 T HA 0.626 4.998 4.350 0.037 0.000 0.291 88 T C -0.528 174.134 174.700 -0.063 0.000 1.028 88 T CA -1.146 60.888 62.100 -0.111 0.000 0.995 88 T CB 2.250 70.997 68.868 -0.202 0.000 1.051 88 T HN 0.164 nan 8.240 nan 0.000 0.470 89 L N 2.120 123.301 121.223 -0.069 0.000 2.325 89 L HA 0.703 5.066 4.340 0.037 0.000 0.281 89 L C -0.559 176.281 176.870 -0.050 0.000 1.004 89 L CA -0.020 54.809 54.840 -0.019 0.000 0.823 89 L CB 1.882 43.977 42.059 0.060 0.000 1.236 89 L HN 0.954 nan 8.230 nan 0.000 0.415 90 T N 6.124 120.643 114.554 -0.058 0.000 2.797 90 T HA 0.627 5.000 4.350 0.037 0.000 0.279 90 T C -0.475 174.186 174.700 -0.065 0.000 0.991 90 T CA -0.101 61.956 62.100 -0.070 0.000 0.979 90 T CB 0.963 69.774 68.868 -0.095 0.000 0.943 90 T HN 0.321 nan 8.240 nan 0.000 0.444 91 I N 3.472 124.021 120.570 -0.036 0.000 2.330 91 I HA 0.406 4.599 4.170 0.037 0.000 0.289 91 I C -0.309 175.785 176.117 -0.040 0.000 1.001 91 I CA -0.534 60.746 61.300 -0.033 0.000 1.193 91 I CB 1.403 39.400 38.000 -0.004 0.000 1.345 91 I HN 0.310 nan 8.210 nan 0.000 0.461 92 V N 5.635 125.516 119.914 -0.055 0.000 2.495 92 V HA 0.611 4.753 4.120 0.037 0.000 0.298 92 V C -0.680 175.409 176.094 -0.008 0.000 1.031 92 V CA -0.589 61.687 62.300 -0.038 0.000 0.871 92 V CB 1.897 33.685 31.823 -0.058 0.000 0.988 92 V HN 0.882 nan 8.190 nan 0.000 0.432 93 D N 1.093 121.474 120.400 -0.032 0.000 2.547 93 D HA 0.482 5.144 4.640 0.037 0.000 0.231 93 D C 0.166 176.388 176.300 -0.130 0.000 1.099 93 D CA -0.432 53.526 54.000 -0.071 0.000 0.901 93 D CB 1.987 42.727 40.800 -0.100 0.000 1.478 93 D HN 0.502 nan 8.370 nan 0.000 0.471 94 T N -1.486 112.921 114.554 -0.246 0.000 3.260 94 T HA 0.504 4.877 4.350 0.037 0.000 0.254 94 T C 0.908 175.466 174.700 -0.237 0.000 0.951 94 T CA -0.473 61.467 62.100 -0.268 0.000 0.918 94 T CB -0.381 68.233 68.868 -0.424 0.000 1.098 94 T HN 0.528 nan 8.240 nan 0.000 0.563 95 G N 1.081 109.756 108.800 -0.208 0.000 2.489 95 G HA2 0.426 4.408 3.960 0.037 0.000 0.271 95 G HA3 0.426 4.408 3.960 0.037 0.000 0.271 95 G C 0.788 175.594 174.900 -0.155 0.000 1.427 95 G CA -0.639 44.344 45.100 -0.195 0.000 1.057 95 G HN 0.369 nan 8.290 nan 0.000 0.532 96 I N 0.027 120.517 120.570 -0.134 0.000 2.614 96 I HA 0.184 4.377 4.170 0.037 0.000 0.258 96 I C 1.500 177.533 176.117 -0.140 0.000 1.189 96 I CA 1.840 63.050 61.300 -0.151 0.000 1.462 96 I CB -0.595 37.354 38.000 -0.084 0.000 1.092 96 I HN 1.041 nan 8.210 nan 0.000 0.442 97 G N 0.498 109.262 108.800 -0.060 0.000 2.796 97 G HA2 -0.269 3.713 3.960 0.037 0.000 0.226 97 G HA3 -0.269 3.713 3.960 0.037 0.000 0.226 97 G C -0.358 174.609 174.900 0.113 0.000 1.381 97 G CA -0.040 45.065 45.100 0.010 0.000 0.867 97 G HN 0.272 nan 8.290 nan 0.000 0.552 98 M N 0.913 120.570 119.600 0.095 0.000 2.464 98 M HA 0.498 5.001 4.480 0.037 0.000 0.308 98 M C 0.778 177.104 176.300 0.043 0.000 1.127 98 M CA -0.385 54.933 55.300 0.029 0.000 0.913 98 M CB 2.551 35.093 32.600 -0.097 0.000 1.689 98 M HN 1.038 nan 8.290 nan 0.000 0.445 99 T N -1.817 112.676 114.554 -0.103 0.000 2.816 99 T HA 0.284 4.656 4.350 0.037 0.000 0.282 99 T C 0.944 175.536 174.700 -0.179 0.000 0.993 99 T CA -0.697 61.336 62.100 -0.112 0.000 0.994 99 T CB 1.330 70.046 68.868 -0.253 0.000 1.025 99 T HN 0.807 nan 8.240 nan 0.000 0.529 100 K N 0.332 120.550 120.400 -0.303 0.000 2.063 100 K HA -0.148 4.195 4.320 0.037 0.000 0.208 100 K C 2.425 178.836 176.600 -0.315 0.000 1.048 100 K CA 1.410 57.344 56.287 -0.589 0.000 0.928 100 K CB -0.841 31.251 32.500 -0.680 0.000 0.713 100 K HN 0.738 nan 8.250 nan 0.000 0.442 101 A N 1.416 124.110 122.820 -0.210 0.000 1.933 101 A HA -0.186 4.157 4.320 0.037 0.000 0.218 101 A C 1.665 179.152 177.584 -0.161 0.000 1.175 101 A CA 1.888 53.831 52.037 -0.156 0.000 0.628 101 A CB -0.479 18.453 19.000 -0.113 0.000 0.814 101 A HN 0.367 nan 8.150 nan 0.000 0.444 102 D N 0.199 120.492 120.400 -0.178 0.000 2.104 102 D HA -0.141 4.521 4.640 0.037 0.000 0.194 102 D C 1.970 178.135 176.300 -0.225 0.000 0.994 102 D CA 1.256 55.145 54.000 -0.184 0.000 0.830 102 D CB -0.350 40.339 40.800 -0.185 0.000 0.959 102 D HN 0.460 nan 8.370 nan 0.000 0.452 103 L N 0.302 121.380 121.223 -0.242 0.000 2.056 103 L HA -0.102 4.260 4.340 0.037 0.000 0.207 103 L C 2.544 179.294 176.870 -0.202 0.000 1.078 103 L CA 0.768 55.456 54.840 -0.254 0.000 0.749 103 L CB -0.201 41.776 42.059 -0.136 0.000 0.901 103 L HN 0.016 nan 8.230 nan 0.000 0.433 104 I N -1.150 119.297 120.570 -0.206 0.000 2.480 104 I HA -0.171 4.021 4.170 0.037 0.000 0.251 104 I C 2.121 178.170 176.117 -0.112 0.000 1.124 104 I CA 1.099 62.251 61.300 -0.247 0.000 1.444 104 I CB -0.027 37.709 38.000 -0.439 0.000 1.098 104 I HN 0.386 nan 8.210 nan 0.000 0.428 105 N N -0.608 118.030 118.700 -0.104 0.000 2.441 105 N HA -0.006 4.756 4.740 0.037 0.000 0.257 105 N C 1.296 176.781 175.510 -0.041 0.000 1.058 105 N CA 0.074 53.099 53.050 -0.041 0.000 0.853 105 N CB 0.334 38.802 38.487 -0.031 0.000 1.694 105 N HN 0.063 nan 8.380 nan 0.000 0.542 106 N N 1.878 120.534 118.700 -0.073 0.000 2.106 106 N HA -0.025 4.737 4.740 0.037 0.000 0.188 106 N C 1.921 177.395 175.510 -0.060 0.000 1.029 106 N CA 0.789 53.802 53.050 -0.062 0.000 0.848 106 N CB -0.340 38.098 38.487 -0.081 0.000 1.007 106 N HN 0.296 nan 8.380 nan 0.000 0.423 107 L N 0.245 121.408 121.223 -0.101 0.000 2.093 107 L HA -0.012 4.350 4.340 0.037 0.000 0.208 107 L C 2.428 179.285 176.870 -0.022 0.000 1.085 107 L CA 1.179 55.955 54.840 -0.105 0.000 0.755 107 L CB -0.804 41.120 42.059 -0.224 0.000 0.904 107 L HN 0.210 nan 8.230 nan 0.000 0.435 108 G N -0.794 108.010 108.800 0.007 0.000 2.408 108 G HA2 -0.209 3.773 3.960 0.037 0.000 0.217 108 G HA3 -0.209 3.773 3.960 0.037 0.000 0.217 108 G C 1.581 176.527 174.900 0.077 0.000 1.150 108 G CA 1.146 46.308 45.100 0.104 0.000 0.776 108 G HN 0.243 nan 8.290 nan 0.000 0.542 109 T N 1.736 116.316 114.554 0.043 0.000 2.684 109 T HA -0.091 4.282 4.350 0.037 0.000 0.267 109 T C 2.343 177.062 174.700 0.032 0.000 1.036 109 T CA 0.915 63.036 62.100 0.036 0.000 1.148 109 T CB -0.099 68.780 68.868 0.020 0.000 0.863 109 T HN 0.081 nan 8.240 nan 0.000 0.436 110 I N 1.631 122.214 120.570 0.022 0.000 2.286 110 I HA -0.087 4.105 4.170 0.037 0.000 0.248 110 I C 2.856 179.000 176.117 0.045 0.000 1.115 110 I CA 0.986 62.300 61.300 0.023 0.000 1.392 110 I CB -1.540 36.462 38.000 0.004 0.000 1.065 110 I HN 0.186 nan 8.210 nan 0.000 0.418 111 A N 0.496 123.356 122.820 0.068 0.000 2.067 111 A HA -0.221 4.121 4.320 0.037 0.000 0.219 111 A C 2.389 180.013 177.584 0.067 0.000 1.158 111 A CA 1.407 53.505 52.037 0.102 0.000 0.661 111 A CB -0.520 18.600 19.000 0.200 0.000 0.801 111 A HN 0.379 nan 8.150 nan 0.000 0.452 112 K N 0.664 121.093 120.400 0.049 0.000 2.032 112 K HA -0.194 4.149 4.320 0.037 0.000 0.209 112 K C 2.288 178.911 176.600 0.037 0.000 1.048 112 K CA 2.018 58.325 56.287 0.032 0.000 0.927 112 K CB -0.185 32.335 32.500 0.034 0.000 0.712 112 K HN 0.624 nan 8.250 nan 0.000 0.441 113 S N -0.426 115.304 115.700 0.049 0.000 2.368 113 S HA -0.060 4.432 4.470 0.037 0.000 0.224 113 S C 2.231 176.887 174.600 0.093 0.000 1.029 113 S CA 0.906 59.141 58.200 0.059 0.000 0.988 113 S CB -0.938 62.295 63.200 0.055 0.000 0.838 113 S HN 0.479 nan 8.310 nan 0.000 0.462 114 G N 1.619 110.488 108.800 0.115 0.000 2.440 114 G HA2 -0.160 3.823 3.960 0.037 0.000 0.218 114 G HA3 -0.160 3.823 3.960 0.037 0.000 0.218 114 G C 1.468 176.461 174.900 0.156 0.000 1.154 114 G CA 1.490 46.705 45.100 0.191 0.000 0.767 114 G HN 0.532 nan 8.290 nan 0.000 0.552 115 T N 0.385 114.991 114.554 0.086 0.000 2.684 115 T HA -0.117 4.255 4.350 0.037 0.000 0.267 115 T C 2.225 176.932 174.700 0.012 0.000 1.036 115 T CA 1.641 63.771 62.100 0.049 0.000 1.148 115 T CB -0.174 68.681 68.868 -0.022 0.000 0.863 115 T HN 0.455 nan 8.240 nan 0.000 0.436 116 K N 1.158 121.561 120.400 0.007 0.000 2.032 116 K HA -0.076 4.267 4.320 0.037 0.000 0.209 116 K C 2.478 179.057 176.600 -0.034 0.000 1.048 116 K CA 1.420 57.697 56.287 -0.017 0.000 0.927 116 K CB -0.383 32.120 32.500 0.005 0.000 0.712 116 K HN 0.267 nan 8.250 nan 0.000 0.441 117 A N 0.513 123.347 122.820 0.023 0.000 1.933 117 A HA -0.139 4.204 4.320 0.037 0.000 0.218 117 A C 1.993 179.429 177.584 -0.246 0.000 1.175 117 A CA 1.257 53.321 52.037 0.046 0.000 0.628 117 A CB -0.763 18.419 19.000 0.304 0.000 0.814 117 A HN 0.543 nan 8.150 nan 0.000 0.444 118 F N 0.219 119.757 119.950 -0.686 0.000 2.084 118 F HA -0.087 4.460 4.527 0.033 0.000 0.296 118 F C 2.243 177.711 175.800 -0.555 0.000 1.111 118 F CA 1.839 59.151 58.000 -1.147 0.000 1.224 118 F CB -0.519 37.976 39.000 -0.842 0.000 0.991 118 F HN 0.150 nan 8.300 nan 0.000 0.471 119 M N -0.006 119.304 119.600 -0.484 0.000 2.213 119 M HA -0.197 4.305 4.480 0.037 0.000 0.263 119 M C 2.015 178.117 176.300 -0.331 0.000 1.062 119 M CA 1.712 56.731 55.300 -0.467 0.000 1.105 119 M CB -0.489 31.944 32.600 -0.278 0.000 1.385 119 M HN 0.189 nan 8.290 nan 0.000 0.417 120 E N 0.314 120.376 120.200 -0.230 0.000 2.110 120 E HA -0.178 4.194 4.350 0.037 0.000 0.193 120 E C 2.079 178.592 176.600 -0.145 0.000 0.988 120 E CA 1.317 57.630 56.400 -0.145 0.000 0.804 120 E CB -0.154 29.503 29.700 -0.072 0.000 0.745 120 E HN 0.528 nan 8.360 nan 0.000 0.458 121 A N 1.018 123.721 122.820 -0.194 0.000 1.930 121 A HA -0.125 4.217 4.320 0.037 0.000 0.217 121 A C 2.167 179.654 177.584 -0.163 0.000 1.175 121 A CA 0.862 52.834 52.037 -0.109 0.000 0.627 121 A CB -0.526 18.465 19.000 -0.015 0.000 0.815 121 A HN 0.118 nan 8.150 nan 0.000 0.443 122 L N -0.318 120.698 121.223 -0.345 0.000 2.017 122 L HA -0.269 4.093 4.340 0.037 0.000 0.208 122 L C 2.826 179.586 176.870 -0.183 0.000 1.073 122 L CA 1.824 56.473 54.840 -0.319 0.000 0.745 122 L CB -0.636 41.111 42.059 -0.521 0.000 0.894 122 L HN 0.678 nan 8.230 nan 0.000 0.432 123 Q N -0.088 119.609 119.800 -0.171 0.000 2.488 123 Q HA -0.014 4.349 4.340 0.037 0.000 0.211 123 Q C 1.449 177.410 176.000 -0.065 0.000 0.967 123 Q CA 1.220 56.961 55.803 -0.104 0.000 0.926 123 Q CB -0.185 28.494 28.738 -0.098 0.000 0.992 123 Q HN 0.346 nan 8.270 nan 0.000 0.506 124 A N -0.098 122.686 122.820 -0.061 0.000 2.390 124 A HA 0.651 4.994 4.320 0.037 0.000 0.232 124 A C 1.431 179.011 177.584 -0.007 0.000 1.233 124 A CA 0.206 52.228 52.037 -0.025 0.000 0.907 124 A CB 0.132 19.124 19.000 -0.013 0.000 0.967 124 A HN 0.609 nan 8.150 nan 0.000 0.512 125 G N -1.723 107.068 108.800 -0.015 0.000 2.336 125 G HA2 0.191 4.173 3.960 0.037 0.000 0.194 125 G HA3 0.191 4.173 3.960 0.037 0.000 0.194 125 G C 0.586 175.501 174.900 0.026 0.000 0.999 125 G CA 0.035 45.140 45.100 0.009 0.000 0.669 125 G HN 1.412 nan 8.290 nan 0.000 0.482 126 A N 0.840 123.675 122.820 0.024 0.000 2.429 126 A HA 0.531 4.873 4.320 0.037 0.000 0.242 126 A C 0.522 178.133 177.584 0.046 0.000 1.088 126 A CA 0.841 52.920 52.037 0.071 0.000 0.784 126 A CB 0.142 19.218 19.000 0.126 0.000 1.038 126 A HN 0.858 nan 8.150 nan 0.000 0.501 127 D N -0.622 119.840 120.400 0.103 0.000 2.414 127 D HA 0.334 4.996 4.640 0.037 0.000 0.241 127 D C 0.681 177.029 176.300 0.079 0.000 1.008 127 D CA -0.636 53.404 54.000 0.067 0.000 1.001 127 D CB 1.121 42.011 40.800 0.150 0.000 1.277 127 D HN 0.307 nan 8.370 nan 0.000 0.538 128 I N 0.595 121.062 120.570 -0.171 0.000 2.423 128 I HA -0.299 3.894 4.170 0.037 0.000 0.254 128 I C 2.437 178.521 176.117 -0.055 0.000 1.151 128 I CA 1.540 62.736 61.300 -0.173 0.000 1.421 128 I CB -0.267 37.242 38.000 -0.819 0.000 1.079 128 I HN 0.445 nan 8.210 nan 0.000 0.431 129 S N 0.389 116.104 115.700 0.024 0.000 2.469 129 S HA -0.123 4.369 4.470 0.037 0.000 0.238 129 S C 1.723 176.365 174.600 0.071 0.000 0.998 129 S CA 0.827 59.085 58.200 0.097 0.000 0.957 129 S CB -0.444 62.862 63.200 0.176 0.000 0.764 129 S HN 0.465 nan 8.310 nan 0.000 0.514 130 M N 0.630 120.317 119.600 0.145 0.000 2.561 130 M HA 0.356 4.858 4.480 0.037 0.000 0.238 130 M C 1.745 178.115 176.300 0.117 0.000 1.131 130 M CA 0.155 55.564 55.300 0.182 0.000 1.046 130 M CB -0.362 32.443 32.600 0.342 0.000 1.532 130 M HN 0.335 nan 8.290 nan 0.000 0.497 131 I N 0.567 121.039 120.570 -0.163 0.000 2.264 131 I HA -0.223 3.970 4.170 0.037 0.000 0.248 131 I C 2.138 178.098 176.117 -0.260 0.000 1.111 131 I CA 1.626 62.522 61.300 -0.673 0.000 1.382 131 I CB -0.115 37.500 38.000 -0.643 0.000 1.060 131 I HN 0.350 nan 8.210 nan 0.000 0.418 132 G N -0.405 108.316 108.800 -0.131 0.000 2.443 132 G HA2 -0.229 3.754 3.960 0.037 0.000 0.219 132 G HA3 -0.229 3.754 3.960 0.037 0.000 0.219 132 G C 1.434 176.280 174.900 -0.090 0.000 1.131 132 G CA 0.327 45.374 45.100 -0.088 0.000 0.775 132 G HN 0.521 nan 8.290 nan 0.000 0.547 133 Q N -0.798 118.929 119.800 -0.121 0.000 2.500 133 Q HA 0.046 4.408 4.340 0.037 0.000 0.213 133 Q C 0.983 176.687 176.000 -0.493 0.000 0.974 133 Q CA 0.505 56.136 55.803 -0.287 0.000 0.918 133 Q CB -0.071 28.450 28.738 -0.362 0.000 0.980 133 Q HN 0.641 nan 8.270 nan 0.000 0.505 134 F N -1.264 118.617 119.950 -0.116 0.000 2.653 134 F HA 0.307 4.855 4.527 0.036 0.000 0.304 134 F C 1.348 177.109 175.800 -0.066 0.000 1.092 134 F CA 0.190 58.144 58.000 -0.078 0.000 1.279 134 F CB 1.004 39.955 39.000 -0.081 0.000 1.044 134 F HN 0.043 nan 8.300 nan 0.000 0.564 135 G N 0.959 109.781 108.800 0.036 0.000 2.143 135 G HA2 -0.274 3.708 3.960 0.037 0.000 0.248 135 G HA3 -0.274 3.708 3.960 0.037 0.000 0.248 135 G C 0.518 175.453 174.900 0.057 0.000 0.991 135 G CA 0.535 45.651 45.100 0.026 0.000 0.689 135 G HN 0.656 nan 8.290 nan 0.000 0.522 136 V N -2.869 117.081 119.914 0.060 0.000 2.991 136 V HA 0.708 4.850 4.120 0.037 0.000 0.355 136 V C 1.775 177.946 176.094 0.128 0.000 1.384 136 V CA 1.001 63.396 62.300 0.159 0.000 1.171 136 V CB 0.112 32.041 31.823 0.176 0.000 1.190 136 V HN 0.811 nan 8.190 nan 0.000 0.540 137 G N 0.610 109.422 108.800 0.020 0.000 2.470 137 G HA2 -0.255 3.728 3.960 0.037 0.000 0.220 137 G HA3 -0.255 3.728 3.960 0.037 0.000 0.220 137 G C 1.107 176.004 174.900 -0.005 0.000 1.121 137 G CA 1.140 46.228 45.100 -0.020 0.000 0.766 137 G HN 0.633 nan 8.290 nan 0.000 0.553 138 F N 1.138 120.991 119.950 -0.162 0.000 2.120 138 F HA -0.186 4.363 4.527 0.037 0.000 0.300 138 F C 2.178 177.840 175.800 -0.229 0.000 1.095 138 F CA 1.274 59.104 58.000 -0.283 0.000 1.249 138 F CB -0.235 38.457 39.000 -0.513 0.000 0.995 138 F HN 0.234 nan 8.300 nan 0.000 0.480 139 Y N 0.516 120.759 120.300 -0.095 0.000 2.571 139 Y HA -0.093 4.479 4.550 0.036 0.000 0.294 139 Y C 2.784 178.650 175.900 -0.055 0.000 1.141 139 Y CA 0.862 58.907 58.100 -0.092 0.000 1.308 139 Y CB -1.192 37.279 38.460 0.018 0.000 1.002 139 Y HN 0.234 nan 8.280 nan 0.000 0.551 140 S N -0.228 115.480 115.700 0.012 0.000 2.469 140 S HA -0.187 4.306 4.470 0.037 0.000 0.238 140 S C 2.236 176.808 174.600 -0.048 0.000 0.998 140 S CA 0.581 58.790 58.200 0.015 0.000 0.957 140 S CB -0.584 62.625 63.200 0.015 0.000 0.764 140 S HN 0.395 nan 8.310 nan 0.000 0.514 141 A N 0.868 123.555 122.820 -0.221 0.000 1.986 141 A HA -0.091 4.251 4.320 0.037 0.000 0.220 141 A C 1.757 179.053 177.584 -0.480 0.000 1.171 141 A CA 1.458 53.244 52.037 -0.418 0.000 0.640 141 A CB -1.116 17.471 19.000 -0.688 0.000 0.811 141 A HN 0.692 nan 8.150 nan 0.000 0.451 142 Y N -0.298 119.901 120.300 -0.168 0.000 2.578 142 Y HA 0.141 4.713 4.550 0.036 0.000 0.297 142 Y C 1.814 177.665 175.900 -0.082 0.000 1.176 142 Y CA 0.263 58.305 58.100 -0.095 0.000 1.315 142 Y CB -0.322 38.119 38.460 -0.032 0.000 1.031 142 Y HN 0.209 nan 8.280 nan 0.000 0.524 143 L N -0.732 120.480 121.223 -0.018 0.000 2.131 143 L HA -0.166 4.197 4.340 0.037 0.000 0.210 143 L C 1.964 178.769 176.870 -0.108 0.000 1.092 143 L CA 1.411 56.240 54.840 -0.019 0.000 0.759 143 L CB -0.377 41.695 42.059 0.022 0.000 0.903 143 L HN 0.290 nan 8.230 nan 0.000 0.435 144 V N -5.215 114.519 119.914 -0.300 0.000 3.562 144 V HA 0.486 4.628 4.120 0.037 0.000 0.270 144 V C 0.691 176.623 176.094 -0.269 0.000 1.418 144 V CA 0.002 62.096 62.300 -0.343 0.000 1.033 144 V CB 0.063 31.441 31.823 -0.741 0.000 0.820 144 V HN 0.098 nan 8.190 nan 0.000 0.441 145 A N 1.527 124.169 122.820 -0.297 0.000 2.318 145 A HA 0.670 5.012 4.320 0.037 0.000 0.324 145 A C 0.917 178.454 177.584 -0.080 0.000 1.170 145 A CA 0.125 52.025 52.037 -0.227 0.000 0.810 145 A CB 1.087 19.866 19.000 -0.368 0.000 1.198 145 A HN 0.548 nan 8.150 nan 0.000 0.484 146 E N 1.711 121.924 120.200 0.021 0.000 2.299 146 E HA 0.048 4.421 4.350 0.037 0.000 0.193 146 E C 0.447 177.138 176.600 0.151 0.000 0.998 146 E CA 0.686 57.146 56.400 0.100 0.000 0.851 146 E CB 0.204 29.949 29.700 0.076 0.000 0.795 146 E HN 0.479 nan 8.360 nan 0.000 0.492 147 K N 0.618 121.090 120.400 0.119 0.000 2.498 147 K HA 0.407 4.750 4.320 0.037 0.000 0.254 147 K C -1.917 174.800 176.600 0.195 0.000 0.933 147 K CA -0.727 55.654 56.287 0.157 0.000 0.806 147 K CB 2.715 35.204 32.500 -0.018 0.000 1.301 147 K HN -0.050 nan 8.250 nan 0.000 0.432 148 V N 2.620 122.680 119.914 0.244 0.000 2.487 148 V HA 0.421 4.563 4.120 0.037 0.000 0.298 148 V C -0.744 175.635 176.094 0.476 0.000 1.028 148 V CA -0.665 61.805 62.300 0.284 0.000 0.860 148 V CB 1.855 33.758 31.823 0.134 0.000 0.991 148 V HN 0.852 nan 8.190 nan 0.000 0.427 149 T N 4.280 119.093 114.554 0.433 0.000 2.779 149 T HA 0.614 4.987 4.350 0.037 0.000 0.280 149 T C -0.468 174.455 174.700 0.372 0.000 0.987 149 T CA -0.429 61.924 62.100 0.421 0.000 0.966 149 T CB 1.654 70.754 68.868 0.386 0.000 0.933 149 T HN 0.341 nan 8.240 nan 0.000 0.442 150 V N 5.213 125.392 119.914 0.441 0.000 2.407 150 V HA 0.441 4.583 4.120 0.037 0.000 0.291 150 V C -0.550 175.676 176.094 0.220 0.000 1.018 150 V CA -0.909 61.549 62.300 0.262 0.000 0.842 150 V CB 1.296 33.196 31.823 0.128 0.000 0.996 150 V HN 0.736 nan 8.190 nan 0.000 0.426 151 I N 3.878 124.533 120.570 0.142 0.000 2.377 151 I HA 0.642 4.835 4.170 0.037 0.000 0.293 151 I C 0.185 176.350 176.117 0.080 0.000 0.987 151 I CA 0.061 61.435 61.300 0.122 0.000 1.185 151 I CB 1.506 39.560 38.000 0.091 0.000 1.341 151 I HN 0.630 nan 8.210 nan 0.000 0.455 152 T N 5.212 119.823 114.554 0.096 0.000 2.932 152 T HA 0.544 4.916 4.350 0.037 0.000 0.318 152 T C -1.275 173.480 174.700 0.090 0.000 1.265 152 T CA -0.624 61.519 62.100 0.071 0.000 1.036 152 T CB 1.738 70.635 68.868 0.049 0.000 1.209 152 T HN 0.554 nan 8.240 nan 0.000 0.484 153 K N 2.693 123.130 120.400 0.062 0.000 2.601 153 K HA 0.419 4.761 4.320 0.037 0.000 0.249 153 K C -1.531 175.113 176.600 0.074 0.000 0.966 153 K CA -0.719 55.605 56.287 0.060 0.000 0.827 153 K CB 0.671 33.177 32.500 0.010 0.000 1.178 153 K HN 0.700 nan 8.250 nan 0.000 0.437 154 H N 3.615 122.700 119.070 0.024 0.000 2.479 154 H HA 0.344 4.922 4.556 0.037 0.000 0.335 154 H C 0.204 175.537 175.328 0.008 0.000 1.142 154 H CA -0.223 55.831 56.048 0.010 0.000 1.234 154 H CB 1.502 31.277 29.762 0.021 0.000 1.503 154 H HN 0.653 nan 8.280 nan 0.000 0.510 155 N N 2.207 120.810 118.700 -0.161 0.000 2.192 155 N HA -0.157 4.606 4.740 0.037 0.000 0.188 155 N C 0.321 175.922 175.510 0.150 0.000 1.013 155 N CA 1.208 54.245 53.050 -0.022 0.000 0.863 155 N CB 0.112 38.533 38.487 -0.111 0.000 0.990 155 N HN 0.612 nan 8.380 nan 0.000 0.430 156 D N -0.101 120.548 120.400 0.415 0.000 2.328 156 D HA 0.084 4.746 4.640 0.037 0.000 0.221 156 D C -0.071 176.317 176.300 0.147 0.000 1.072 156 D CA 0.424 54.562 54.000 0.228 0.000 0.850 156 D CB 0.340 41.250 40.800 0.183 0.000 0.922 156 D HN 0.183 nan 8.370 nan 0.000 0.516 157 D N -0.561 119.942 120.400 0.171 0.000 2.759 157 D HA 0.143 4.806 4.640 0.037 0.000 0.321 157 D C -0.478 175.874 176.300 0.086 0.000 1.267 157 D CA -0.434 53.657 54.000 0.151 0.000 0.933 157 D CB 1.532 42.461 40.800 0.216 0.000 1.431 157 D HN -0.337 nan 8.370 nan 0.000 0.504 158 E N 0.232 120.431 120.200 -0.001 0.000 2.322 158 E HA 0.179 4.551 4.350 0.037 0.000 0.257 158 E C -0.263 176.091 176.600 -0.409 0.000 1.155 158 E CA -0.410 55.845 56.400 -0.242 0.000 0.936 158 E CB 0.400 29.870 29.700 -0.382 0.000 1.130 158 E HN 0.321 nan 8.360 nan 0.000 0.465 159 Q N 0.590 120.173 119.800 -0.360 0.000 2.296 159 Q HA 0.188 4.550 4.340 0.037 0.000 0.262 159 Q C -1.384 174.349 176.000 -0.444 0.000 0.981 159 Q CA 0.030 55.678 55.803 -0.258 0.000 0.905 159 Q CB 0.308 28.977 28.738 -0.115 0.000 1.186 159 Q HN 0.325 nan 8.270 nan 0.000 0.399 160 Y N 0.843 121.182 120.300 0.064 0.000 2.524 160 Y HA 0.670 5.242 4.550 0.037 0.000 0.344 160 Y C -0.296 175.671 175.900 0.112 0.000 1.012 160 Y CA -1.035 57.118 58.100 0.088 0.000 1.068 160 Y CB 2.154 40.671 38.460 0.095 0.000 1.249 160 Y HN 0.651 nan 8.280 nan 0.000 0.468 161 A N 1.914 124.925 122.820 0.319 0.000 2.304 161 A HA 0.515 4.858 4.320 0.037 0.000 0.314 161 A C -1.759 176.033 177.584 0.348 0.000 1.187 161 A CA -0.555 51.651 52.037 0.282 0.000 0.810 161 A CB 0.228 19.349 19.000 0.202 0.000 1.183 161 A HN 0.853 nan 8.150 nan 0.000 0.487 162 W N 2.243 123.636 121.300 0.155 0.000 2.496 162 W HA 0.665 5.348 4.660 0.038 0.000 0.327 162 W C -0.230 176.408 176.519 0.197 0.000 1.086 162 W CA -0.199 57.245 57.345 0.165 0.000 1.222 162 W CB 0.930 30.433 29.460 0.072 0.000 1.304 162 W HN 0.749 nan 8.180 nan 0.000 0.547 163 E N 3.539 123.611 120.200 -0.214 0.000 2.352 163 E HA 0.459 4.832 4.350 0.037 0.000 0.280 163 E C -1.846 174.427 176.600 -0.545 0.000 0.930 163 E CA -0.646 55.640 56.400 -0.190 0.000 0.765 163 E CB 2.133 31.838 29.700 0.008 0.000 1.219 163 E HN 0.273 nan 8.360 nan 0.000 0.434 164 S N 1.403 116.951 115.700 -0.252 0.000 2.543 164 S HA 0.321 4.814 4.470 0.037 0.000 0.273 164 S C -0.948 173.806 174.600 0.257 0.000 1.152 164 S CA -0.514 57.668 58.200 -0.029 0.000 0.910 164 S CB 1.625 64.861 63.200 0.060 0.000 1.105 164 S HN 0.335 nan 8.310 nan 0.000 0.465 165 S N 2.854 118.668 115.700 0.191 0.000 2.561 165 S HA 0.633 5.126 4.470 0.037 0.000 0.245 165 S C 0.822 175.529 174.600 0.179 0.000 1.001 165 S CA 0.255 58.591 58.200 0.226 0.000 1.002 165 S CB -0.295 62.972 63.200 0.111 0.000 0.805 165 S HN 1.590 nan 8.310 nan 0.000 0.458 166 A N 1.154 124.062 122.820 0.146 0.000 5.818 166 A HA 0.133 4.475 4.320 0.037 0.000 0.265 166 A C 1.359 179.009 177.584 0.110 0.000 2.155 166 A CA 0.433 52.486 52.037 0.027 0.000 0.711 166 A CB -1.862 17.031 19.000 -0.178 0.000 1.085 166 A HN 1.768 nan 8.150 nan 0.000 0.357 167 G N -1.911 106.921 108.800 0.053 0.000 2.187 167 G HA2 0.328 4.310 3.960 0.037 0.000 0.261 167 G HA3 0.328 4.310 3.960 0.037 0.000 0.261 167 G C 1.360 176.325 174.900 0.108 0.000 1.000 167 G CA 1.156 46.295 45.100 0.064 0.000 0.718 167 G HN 3.198 nan 8.290 nan 0.000 0.519 168 G N -2.331 106.595 108.800 0.211 0.000 2.179 168 G HA2 0.223 4.206 3.960 0.037 0.000 0.220 168 G HA3 0.223 4.206 3.960 0.037 0.000 0.220 168 G C 0.482 175.595 174.900 0.355 0.000 0.990 168 G CA 1.244 46.522 45.100 0.296 0.000 0.646 168 G HN 2.549 nan 8.290 nan 0.000 0.517 169 S N -0.521 115.338 115.700 0.266 0.000 2.595 169 S HA 0.923 5.415 4.470 0.037 0.000 0.281 169 S C -0.702 173.836 174.600 -0.104 0.000 1.117 169 S CA -0.292 57.878 58.200 -0.051 0.000 0.873 169 S CB 2.631 65.769 63.200 -0.103 0.000 1.108 169 S HN 1.729 nan 8.310 nan 0.000 0.477 170 F N -1.018 118.663 119.950 -0.448 0.000 2.626 170 F HA 0.882 5.432 4.527 0.039 0.000 0.311 170 F C -0.535 175.079 175.800 -0.310 0.000 1.088 170 F CA -0.690 56.978 58.000 -0.553 0.000 0.949 170 F CB 1.361 39.773 39.000 -0.980 0.000 1.322 170 F HN 0.813 nan 8.300 nan 0.000 0.461 171 T N -0.288 114.156 114.554 -0.183 0.000 2.912 171 T HA 0.842 5.215 4.350 0.037 0.000 0.288 171 T C -1.312 173.453 174.700 0.109 0.000 1.030 171 T CA -0.819 61.254 62.100 -0.045 0.000 1.020 171 T CB 1.719 70.551 68.868 -0.059 0.000 1.056 171 T HN 0.762 nan 8.240 nan 0.000 0.480 172 V N 2.441 122.510 119.914 0.258 0.000 2.638 172 V HA 0.772 4.915 4.120 0.037 0.000 0.306 172 V C -0.266 175.976 176.094 0.247 0.000 1.052 172 V CA -1.059 61.415 62.300 0.289 0.000 0.885 172 V CB 1.781 33.787 31.823 0.304 0.000 0.999 172 V HN 1.186 nan 8.190 nan 0.000 0.424 173 R N 0.990 121.643 120.500 0.255 0.000 2.740 173 R HA 0.682 5.045 4.340 0.037 0.000 0.273 173 R C -0.445 176.040 176.300 0.308 0.000 0.998 173 R CA -0.626 55.613 56.100 0.230 0.000 0.900 173 R CB 1.794 32.177 30.300 0.138 0.000 1.223 173 R HN 0.663 nan 8.270 nan 0.000 0.466 174 T N -0.911 113.783 114.554 0.234 0.000 2.916 174 T HA 0.039 4.412 4.350 0.037 0.000 0.303 174 T C -0.122 174.599 174.700 0.034 0.000 1.025 174 T CA -0.353 61.787 62.100 0.067 0.000 1.142 174 T CB 0.773 69.638 68.868 -0.006 0.000 0.947 174 T HN 0.595 nan 8.240 nan 0.000 0.544 175 D N 1.895 122.283 120.400 -0.021 0.000 2.249 175 D HA 0.302 4.964 4.640 0.037 0.000 0.246 175 D C 1.384 177.678 176.300 -0.009 0.000 1.114 175 D CA -0.408 53.601 54.000 0.015 0.000 0.854 175 D CB 1.303 42.121 40.800 0.030 0.000 1.132 175 D HN 0.691 nan 8.370 nan 0.000 0.461 176 T N 0.376 114.936 114.554 0.010 0.000 3.057 176 T HA 0.253 4.625 4.350 0.037 0.000 0.254 176 T C 1.326 176.031 174.700 0.009 0.000 1.094 176 T CA -0.063 62.040 62.100 0.005 0.000 1.088 176 T CB -0.103 68.771 68.868 0.011 0.000 0.934 176 T HN 0.328 nan 8.240 nan 0.000 0.497 177 G N 2.299 111.111 108.800 0.019 0.000 2.593 177 G HA2 0.273 4.256 3.960 0.037 0.000 0.279 177 G HA3 0.273 4.256 3.960 0.037 0.000 0.279 177 G C -0.185 174.724 174.900 0.015 0.000 1.329 177 G CA -0.683 44.430 45.100 0.022 0.000 1.036 177 G HN 0.764 nan 8.290 nan 0.000 0.555 178 E N 0.104 120.316 120.200 0.019 0.000 2.465 178 E HA 0.215 4.588 4.350 0.037 0.000 0.260 178 E C -2.434 174.172 176.600 0.011 0.000 0.980 178 E CA -1.161 55.248 56.400 0.016 0.000 0.927 178 E CB 0.131 29.843 29.700 0.021 0.000 0.934 178 E HN 0.082 nan 8.360 nan 0.000 0.459 179 P HA -0.056 nan 4.420 nan 0.000 0.268 179 P C -0.042 177.260 177.300 0.005 0.000 1.205 179 P CA 0.087 63.186 63.100 -0.001 0.000 0.771 179 P CB 0.517 32.214 31.700 -0.005 0.000 0.858 180 M N 0.336 119.937 119.600 0.001 0.000 2.333 180 M HA 0.326 4.829 4.480 0.037 0.000 0.257 180 M C 1.145 177.442 176.300 -0.006 0.000 1.078 180 M CA 0.546 55.848 55.300 0.004 0.000 1.005 180 M CB 0.006 32.609 32.600 0.004 0.000 1.444 180 M HN 0.484 nan 8.290 nan 0.000 0.496 181 G N 2.313 111.106 108.800 -0.011 0.000 4.655 181 G HA2 -0.308 3.675 3.960 0.037 0.000 0.220 181 G HA3 -0.308 3.675 3.960 0.037 0.000 0.220 181 G C 0.237 175.117 174.900 -0.034 0.000 1.403 181 G CA 0.469 45.557 45.100 -0.020 0.000 0.931 181 G HN 0.661 nan 8.290 nan 0.000 0.654 182 R N -0.026 120.446 120.500 -0.046 0.000 2.736 182 R HA 0.544 4.907 4.340 0.037 0.000 0.250 182 R C 0.042 176.295 176.300 -0.077 0.000 1.098 182 R CA 0.712 56.773 56.100 -0.066 0.000 0.978 182 R CB 0.714 30.957 30.300 -0.096 0.000 1.263 182 R HN 2.324 nan 8.270 nan 0.000 0.460 183 G N 0.897 109.656 108.800 -0.068 0.000 2.270 183 G HA2 0.046 4.028 3.960 0.037 0.000 0.268 183 G HA3 0.046 4.028 3.960 0.037 0.000 0.268 183 G C -1.532 173.341 174.900 -0.045 0.000 1.312 183 G CA -0.322 44.732 45.100 -0.077 0.000 1.050 183 G HN 0.589 nan 8.290 nan 0.000 0.474 184 T N 0.854 115.379 114.554 -0.048 0.000 2.993 184 T HA 0.621 4.994 4.350 0.037 0.000 0.312 184 T C -0.984 173.702 174.700 -0.024 0.000 1.115 184 T CA -0.696 61.384 62.100 -0.034 0.000 1.027 184 T CB 1.849 70.680 68.868 -0.060 0.000 1.116 184 T HN 0.637 nan 8.240 nan 0.000 0.464 185 K N 1.975 122.374 120.400 -0.001 0.000 2.413 185 K HA 0.650 4.993 4.320 0.037 0.000 0.257 185 K C -1.054 175.563 176.600 0.028 0.000 0.946 185 K CA -0.844 55.444 56.287 0.002 0.000 0.823 185 K CB 2.298 34.801 32.500 0.005 0.000 1.109 185 K HN 0.275 nan 8.250 nan 0.000 0.427 186 V N 5.217 125.146 119.914 0.026 0.000 2.333 186 V HA 0.320 4.463 4.120 0.037 0.000 0.274 186 V C -0.076 176.030 176.094 0.021 0.000 1.028 186 V CA -0.657 61.679 62.300 0.060 0.000 0.851 186 V CB 0.556 32.428 31.823 0.080 0.000 1.000 186 V HN 0.661 nan 8.190 nan 0.000 0.456 187 I N 6.373 126.960 120.570 0.028 0.000 2.306 187 I HA 0.345 4.537 4.170 0.037 0.000 0.288 187 I C -0.304 175.731 176.117 -0.135 0.000 1.036 187 I CA -0.266 60.987 61.300 -0.079 0.000 1.221 187 I CB 0.999 38.947 38.000 -0.086 0.000 1.385 187 I HN 0.374 nan 8.210 nan 0.000 0.472 188 L N 6.377 127.491 121.223 -0.182 0.000 2.268 188 L HA 0.304 4.666 4.340 0.037 0.000 0.289 188 L C 0.170 176.893 176.870 -0.244 0.000 1.064 188 L CA -0.498 54.226 54.840 -0.193 0.000 0.824 188 L CB -0.053 41.880 42.059 -0.210 0.000 1.202 188 L HN 0.510 nan 8.230 nan 0.000 0.433 189 H N 5.498 124.532 119.070 -0.059 0.000 3.004 189 H HA 0.251 4.829 4.556 0.037 0.000 0.267 189 H C -0.013 175.284 175.328 -0.052 0.000 1.165 189 H CA -0.337 55.693 56.048 -0.030 0.000 1.450 189 H CB 0.704 30.466 29.762 0.000 0.000 1.488 189 H HN 0.450 nan 8.280 nan 0.000 0.478 190 L N 3.046 124.281 121.223 0.019 0.000 2.417 190 L HA 0.122 4.484 4.340 0.037 0.000 0.268 190 L C 0.938 177.821 176.870 0.022 0.000 1.158 190 L CA -0.318 54.513 54.840 -0.015 0.000 0.819 190 L CB 0.719 42.775 42.059 -0.006 0.000 1.112 190 L HN 0.397 nan 8.230 nan 0.000 0.458 191 K N 1.288 121.693 120.400 0.009 0.000 2.380 191 K HA -0.058 4.285 4.320 0.037 0.000 0.267 191 K C 0.974 177.595 176.600 0.036 0.000 0.990 191 K CA -0.028 56.276 56.287 0.029 0.000 0.946 191 K CB 0.575 33.093 32.500 0.029 0.000 0.937 191 K HN 0.549 nan 8.250 nan 0.000 0.491 192 E N 1.441 121.663 120.200 0.037 0.000 2.118 192 E HA -0.233 4.139 4.350 0.037 0.000 0.195 192 E C 0.672 177.291 176.600 0.031 0.000 0.992 192 E CA 1.730 58.150 56.400 0.033 0.000 0.804 192 E CB 0.162 29.881 29.700 0.031 0.000 0.741 192 E HN 0.612 nan 8.360 nan 0.000 0.458 193 D N -0.694 119.728 120.400 0.036 0.000 2.340 193 D HA -0.063 4.599 4.640 0.037 0.000 0.217 193 D C 0.565 176.888 176.300 0.039 0.000 1.081 193 D CA 0.119 54.140 54.000 0.034 0.000 0.842 193 D CB 0.221 41.045 40.800 0.041 0.000 0.934 193 D HN 0.091 nan 8.370 nan 0.000 0.511 194 Q N 0.359 120.192 119.800 0.054 0.000 2.186 194 Q HA 0.094 4.457 4.340 0.037 0.000 0.241 194 Q C 1.114 177.166 176.000 0.086 0.000 0.849 194 Q CA 0.181 56.048 55.803 0.107 0.000 1.053 194 Q CB 0.554 29.386 28.738 0.158 0.000 1.146 194 Q HN 0.449 nan 8.270 nan 0.000 0.475 195 T N -2.547 112.018 114.554 0.018 0.000 3.113 195 T HA -0.120 4.253 4.350 0.037 0.000 0.263 195 T C 1.477 176.147 174.700 -0.050 0.000 1.143 195 T CA 0.880 62.984 62.100 0.008 0.000 1.090 195 T CB 0.002 68.873 68.868 0.006 0.000 0.922 195 T HN 0.509 nan 8.240 nan 0.000 0.521 196 E N 0.523 120.622 120.200 -0.167 0.000 2.209 196 E HA -0.244 4.129 4.350 0.037 0.000 0.196 196 E C 0.963 177.373 176.600 -0.317 0.000 0.993 196 E CA 1.134 57.358 56.400 -0.293 0.000 0.819 196 E CB -0.783 28.646 29.700 -0.452 0.000 0.745 196 E HN 0.687 nan 8.360 nan 0.000 0.477 197 Y N 0.725 121.064 120.300 0.065 0.000 2.578 197 Y HA 0.171 4.742 4.550 0.035 0.000 0.297 197 Y C 1.635 177.583 175.900 0.081 0.000 1.176 197 Y CA 0.310 58.478 58.100 0.112 0.000 1.315 197 Y CB 0.050 38.631 38.460 0.201 0.000 1.031 197 Y HN 0.040 nan 8.280 nan 0.000 0.524 198 L N -0.709 120.582 121.223 0.113 0.000 2.585 198 L HA 0.100 4.463 4.340 0.037 0.000 0.226 198 L C 0.461 177.361 176.870 0.050 0.000 1.113 198 L CA 0.129 55.015 54.840 0.077 0.000 0.876 198 L CB 0.053 42.142 42.059 0.049 0.000 1.072 198 L HN -0.012 nan 8.230 nan 0.000 0.468 199 E N 0.993 121.208 120.200 0.026 0.000 2.289 199 E HA -0.011 4.361 4.350 0.037 0.000 0.278 199 E C 0.581 177.197 176.600 0.027 0.000 1.032 199 E CA 0.029 56.436 56.400 0.011 0.000 0.854 199 E CB 1.738 31.426 29.700 -0.021 0.000 1.046 199 E HN 0.149 nan 8.360 nan 0.000 0.409 200 E N 3.877 124.093 120.200 0.027 0.000 2.058 200 E HA -0.245 4.127 4.350 0.037 0.000 0.194 200 E C 1.741 178.355 176.600 0.023 0.000 0.997 200 E CA 1.321 57.740 56.400 0.032 0.000 0.801 200 E CB 0.165 29.881 29.700 0.027 0.000 0.746 200 E HN 0.442 nan 8.360 nan 0.000 0.450 201 R N 0.142 120.648 120.500 0.010 0.000 2.148 201 R HA -0.124 4.238 4.340 0.037 0.000 0.227 201 R C 2.276 178.578 176.300 0.004 0.000 1.103 201 R CA 1.401 57.502 56.100 0.002 0.000 0.983 201 R CB -0.367 29.930 30.300 -0.006 0.000 0.874 201 R HN -0.028 nan 8.270 nan 0.000 0.451 202 R N 1.535 122.039 120.500 0.006 0.000 2.075 202 R HA 0.119 4.481 4.340 0.037 0.000 0.226 202 R C 2.165 178.502 176.300 0.061 0.000 1.114 202 R CA 1.232 57.339 56.100 0.012 0.000 0.972 202 R CB -0.409 29.868 30.300 -0.038 0.000 0.869 202 R HN 0.307 nan 8.270 nan 0.000 0.437 203 I N 0.694 121.310 120.570 0.076 0.000 2.179 203 I HA -0.298 3.894 4.170 0.037 0.000 0.242 203 I C 2.161 178.303 176.117 0.042 0.000 1.088 203 I CA 1.553 62.904 61.300 0.085 0.000 1.357 203 I CB -0.316 37.736 38.000 0.087 0.000 1.051 203 I HN 0.184 nan 8.210 nan 0.000 0.409 204 K N 0.543 120.958 120.400 0.026 0.000 2.032 204 K HA -0.271 4.071 4.320 0.037 0.000 0.209 204 K C 2.099 178.692 176.600 -0.012 0.000 1.048 204 K CA 1.862 58.152 56.287 0.005 0.000 0.927 204 K CB -0.231 32.270 32.500 0.001 0.000 0.712 204 K HN 0.348 nan 8.250 nan 0.000 0.441 205 E N 1.040 121.236 120.200 -0.007 0.000 2.058 205 E HA -0.221 4.152 4.350 0.037 0.000 0.194 205 E C 1.954 178.533 176.600 -0.036 0.000 0.997 205 E CA 1.359 57.745 56.400 -0.023 0.000 0.801 205 E CB -0.055 29.639 29.700 -0.010 0.000 0.746 205 E HN 0.262 nan 8.360 nan 0.000 0.450 206 I N 0.382 120.957 120.570 0.008 0.000 2.252 206 I HA -0.229 3.964 4.170 0.037 0.000 0.245 206 I C 2.417 178.537 176.117 0.006 0.000 1.102 206 I CA 0.587 61.909 61.300 0.037 0.000 1.385 206 I CB -0.127 37.925 38.000 0.085 0.000 1.064 206 I HN 0.071 nan 8.210 nan 0.000 0.414 207 V N 1.131 121.037 119.914 -0.014 0.000 2.358 207 V HA -0.298 3.845 4.120 0.037 0.000 0.246 207 V C 2.545 178.598 176.094 -0.069 0.000 1.047 207 V CA 1.999 64.281 62.300 -0.030 0.000 1.035 207 V CB -0.676 31.134 31.823 -0.023 0.000 0.658 207 V HN 0.426 nan 8.190 nan 0.000 0.452 208 K N 0.417 120.766 120.400 -0.085 0.000 2.063 208 K HA -0.259 4.083 4.320 0.037 0.000 0.208 208 K C 2.277 178.773 176.600 -0.172 0.000 1.048 208 K CA 1.951 58.163 56.287 -0.125 0.000 0.928 208 K CB -0.165 32.274 32.500 -0.101 0.000 0.713 208 K HN 0.387 nan 8.250 nan 0.000 0.442 209 K N -0.807 119.475 120.400 -0.197 0.000 2.062 209 K HA -0.137 4.205 4.320 0.037 0.000 0.205 209 K C 1.276 177.670 176.600 -0.343 0.000 1.051 209 K CA 1.688 57.784 56.287 -0.319 0.000 0.941 209 K CB 0.042 32.260 32.500 -0.470 0.000 0.719 209 K HN 0.383 nan 8.250 nan 0.000 0.440 210 H N -2.079 116.947 119.070 -0.074 0.000 2.855 210 H HA 0.234 4.806 4.556 0.026 0.000 0.259 210 H C 0.264 175.554 175.328 -0.063 0.000 0.972 210 H CA 0.083 56.095 56.048 -0.060 0.000 1.213 210 H CB 1.170 30.892 29.762 -0.068 0.000 1.451 210 H HN -0.006 nan 8.280 nan 0.000 0.484 211 S N 1.108 116.816 115.700 0.014 0.000 2.941 211 S HA -0.044 4.449 4.470 0.037 0.000 0.251 211 S C 1.612 176.160 174.600 -0.087 0.000 1.029 211 S CA -0.367 57.827 58.200 -0.009 0.000 1.062 211 S CB 0.584 63.783 63.200 -0.002 0.000 0.977 211 S HN 0.408 nan 8.310 nan 0.000 0.552 212 Q N 0.680 120.345 119.800 -0.224 0.000 2.226 212 Q HA -0.028 4.334 4.340 0.037 0.000 0.204 212 Q C 0.063 175.775 176.000 -0.479 0.000 0.975 212 Q CA 1.550 57.085 55.803 -0.447 0.000 0.866 212 Q CB -0.506 27.789 28.738 -0.738 0.000 0.915 212 Q HN 0.569 nan 8.270 nan 0.000 0.440 213 F N 1.083 121.032 119.950 -0.001 0.000 2.772 213 F HA 0.389 4.931 4.527 0.024 0.000 0.302 213 F C 0.329 176.122 175.800 -0.012 0.000 1.136 213 F CA -1.331 56.663 58.000 -0.010 0.000 1.322 213 F CB 0.440 39.432 39.000 -0.012 0.000 0.967 213 F HN -0.108 nan 8.300 nan 0.000 0.513 214 I N 0.586 121.226 120.570 0.117 0.000 2.529 214 I HA 0.117 4.310 4.170 0.037 0.000 0.284 214 I C 1.503 177.642 176.117 0.037 0.000 1.082 214 I CA 0.309 61.664 61.300 0.092 0.000 1.406 214 I CB 0.870 38.927 38.000 0.094 0.000 1.405 214 I HN 0.278 nan 8.210 nan 0.000 0.548 215 G N 6.342 115.103 108.800 -0.064 0.000 3.518 215 G HA2 0.168 4.151 3.960 0.037 0.000 0.273 215 G HA3 0.168 4.151 3.960 0.037 0.000 0.273 215 G C -0.322 174.189 174.900 -0.648 0.000 1.199 215 G CA 0.099 45.018 45.100 -0.303 0.000 0.899 215 G HN 0.475 nan 8.290 nan 0.000 0.533 216 Y N -0.209 120.118 120.300 0.045 0.000 2.492 216 Y HA 0.418 4.990 4.550 0.036 0.000 0.346 216 Y C -2.145 173.791 175.900 0.059 0.000 0.997 216 Y CA -2.871 55.260 58.100 0.052 0.000 1.025 216 Y CB 2.160 40.649 38.460 0.048 0.000 1.263 216 Y HN -0.089 nan 8.280 nan 0.000 0.454 217 P HA 0.182 nan 4.420 nan 0.000 0.267 217 P C -0.631 176.758 177.300 0.149 0.000 1.209 217 P CA 0.486 63.669 63.100 0.139 0.000 0.763 217 P CB 0.686 32.459 31.700 0.121 0.000 0.816 218 I N 3.026 123.658 120.570 0.104 0.000 2.321 218 I HA 0.210 4.402 4.170 0.037 0.000 0.291 218 I C 0.350 176.516 176.117 0.082 0.000 0.998 218 I CA -0.218 61.138 61.300 0.093 0.000 1.227 218 I CB 1.288 39.327 38.000 0.065 0.000 1.368 218 I HN 0.171 nan 8.210 nan 0.000 0.466 219 T N 7.223 121.843 114.554 0.110 0.000 2.772 219 T HA 0.338 4.710 4.350 0.037 0.000 0.288 219 T C -0.416 174.422 174.700 0.231 0.000 0.994 219 T CA -0.390 61.799 62.100 0.149 0.000 0.951 219 T CB 1.225 70.199 68.868 0.176 0.000 0.933 219 T HN 0.224 nan 8.240 nan 0.000 0.447 220 L N 5.410 126.737 121.223 0.173 0.000 2.261 220 L HA 0.517 4.880 4.340 0.037 0.000 0.289 220 L C -0.925 176.111 176.870 0.276 0.000 1.059 220 L CA -0.568 54.384 54.840 0.187 0.000 0.816 220 L CB -0.686 41.432 42.059 0.098 0.000 1.191 220 L HN 0.391 nan 8.230 nan 0.000 0.431 221 F N 4.342 124.289 119.950 -0.004 0.000 2.459 221 F HA 0.301 4.850 4.527 0.037 0.000 0.346 221 F C 0.618 176.418 175.800 0.001 0.000 1.128 221 F CA -0.263 57.733 58.000 -0.005 0.000 1.268 221 F CB 0.774 39.772 39.000 -0.004 0.000 1.161 221 F HN 0.165 nan 8.300 nan 0.000 0.583 222 V N 2.582 122.570 119.914 0.124 0.000 2.612 222 V HA 0.232 4.375 4.120 0.037 0.000 0.301 222 V C 0.086 176.225 176.094 0.076 0.000 1.046 222 V CA -1.114 61.227 62.300 0.069 0.000 0.946 222 V CB 1.533 33.363 31.823 0.011 0.000 1.003 222 V HN 0.606 nan 8.190 nan 0.000 0.459 223 E N 2.617 122.853 120.200 0.061 0.000 2.343 223 E HA 0.286 4.658 4.350 0.037 0.000 0.269 223 E C -0.542 176.079 176.600 0.035 0.000 1.047 223 E CA -0.440 55.993 56.400 0.055 0.000 0.874 223 E CB 1.285 31.012 29.700 0.046 0.000 1.033 223 E HN 0.531 nan 8.360 nan 0.000 0.409 224 K N 0.000 120.421 120.400 0.036 0.000 2.780 224 K HA 0.000 4.342 4.320 0.037 0.000 0.191 224 K CA 0.000 56.301 56.287 0.023 0.000 0.838 224 K CB 0.000 32.515 32.500 0.024 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543