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 1uy6_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 0.000 176.049 176.094 -0.075 0.000 1.182 17 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 17 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 18 E N 1.987 122.138 120.200 -0.081 0.000 2.191 18 E HA 0.677 5.052 4.350 0.042 0.000 0.278 18 E C -0.572 175.756 176.600 -0.453 0.000 0.972 18 E CA -0.542 55.680 56.400 -0.297 0.000 0.804 18 E CB 2.120 31.655 29.700 -0.276 0.000 1.110 18 E HN 0.649 nan 8.360 nan 0.000 0.394 19 T N 3.076 117.234 114.554 -0.662 0.000 2.797 19 T HA 0.507 4.882 4.350 0.042 0.000 0.279 19 T C -0.859 173.276 174.700 -0.942 0.000 0.991 19 T CA -0.512 61.218 62.100 -0.616 0.000 0.979 19 T CB 0.311 68.954 68.868 -0.375 0.000 0.943 19 T HN 0.208 nan 8.240 nan 0.000 0.444 20 F N 0.919 120.404 119.950 -0.775 0.000 2.577 20 F HA 0.710 5.263 4.527 0.043 0.000 0.318 20 F C 0.334 175.662 175.800 -0.788 0.000 1.065 20 F CA -1.354 56.130 58.000 -0.859 0.000 0.929 20 F CB 1.418 39.606 39.000 -1.354 0.000 1.237 20 F HN 0.596 nan 8.300 nan 0.000 0.468 21 A N 1.785 124.475 122.820 -0.218 0.000 2.301 21 A HA 0.640 4.985 4.320 0.042 0.000 0.298 21 A C -0.843 176.783 177.584 0.070 0.000 1.185 21 A CA -0.423 51.565 52.037 -0.082 0.000 0.830 21 A CB -0.113 18.890 19.000 0.004 0.000 1.112 21 A HN 0.526 nan 8.150 nan 0.000 0.508 22 F N 1.406 121.534 119.950 0.298 0.000 2.545 22 F HA 0.070 4.624 4.527 0.044 0.000 0.348 22 F C 1.602 177.504 175.800 0.170 0.000 1.163 22 F CA 0.565 58.760 58.000 0.324 0.000 1.331 22 F CB 0.551 39.682 39.000 0.220 0.000 1.138 22 F HN 0.603 nan 8.300 nan 0.000 0.602 23 Q N 2.120 122.139 119.800 0.365 0.000 2.349 23 Q HA 0.122 4.487 4.340 0.042 0.000 0.287 23 Q C 1.079 177.170 176.000 0.153 0.000 1.044 23 Q CA 0.298 56.222 55.803 0.203 0.000 0.918 23 Q CB 0.155 28.987 28.738 0.155 0.000 1.242 23 Q HN 0.855 nan 8.270 nan 0.000 0.405 24 A N 3.219 126.096 122.820 0.095 0.000 1.927 24 A HA -0.291 4.055 4.320 0.042 0.000 0.220 24 A C 1.793 179.385 177.584 0.014 0.000 1.185 24 A CA 2.108 54.178 52.037 0.056 0.000 0.639 24 A CB -0.347 18.674 19.000 0.035 0.000 0.820 24 A HN 0.821 nan 8.150 nan 0.000 0.451 25 E N -0.109 120.095 120.200 0.006 0.000 2.106 25 E HA -0.103 4.272 4.350 0.042 0.000 0.192 25 E C 1.847 178.393 176.600 -0.091 0.000 0.984 25 E CA 1.015 57.396 56.400 -0.031 0.000 0.806 25 E CB -0.208 29.483 29.700 -0.014 0.000 0.750 25 E HN 0.613 nan 8.360 nan 0.000 0.458 26 I N 0.726 121.234 120.570 -0.103 0.000 2.252 26 I HA -0.164 4.031 4.170 0.042 0.000 0.245 26 I C 2.249 178.118 176.117 -0.414 0.000 1.102 26 I CA 1.179 62.298 61.300 -0.302 0.000 1.385 26 I CB -1.339 36.507 38.000 -0.257 0.000 1.064 26 I HN 0.064 nan 8.210 nan 0.000 0.414 27 A N 0.346 123.038 122.820 -0.213 0.000 1.908 27 A HA -0.279 4.067 4.320 0.042 0.000 0.218 27 A C 2.368 179.847 177.584 -0.175 0.000 1.181 27 A CA 1.914 53.842 52.037 -0.183 0.000 0.627 27 A CB -0.752 18.256 19.000 0.014 0.000 0.818 27 A HN 0.513 nan 8.150 nan 0.000 0.445 28 Q N -1.046 118.677 119.800 -0.129 0.000 2.046 28 Q HA -0.162 4.203 4.340 0.042 0.000 0.200 28 Q C 2.018 177.937 176.000 -0.135 0.000 0.975 28 Q CA 1.592 57.331 55.803 -0.106 0.000 0.836 28 Q CB -0.249 28.442 28.738 -0.079 0.000 0.896 28 Q HN 0.559 nan 8.270 nan 0.000 0.428 29 L N 0.378 121.498 121.223 -0.171 0.000 2.012 29 L HA -0.215 4.151 4.340 0.042 0.000 0.210 29 L C 2.136 178.894 176.870 -0.185 0.000 1.073 29 L CA 1.901 56.647 54.840 -0.157 0.000 0.748 29 L CB -0.375 41.570 42.059 -0.190 0.000 0.891 29 L HN 0.341 nan 8.230 nan 0.000 0.431 30 M N -1.415 117.988 119.600 -0.328 0.000 2.086 30 M HA -0.211 4.294 4.480 0.042 0.000 0.261 30 M C 2.263 178.455 176.300 -0.180 0.000 1.067 30 M CA 1.992 57.098 55.300 -0.324 0.000 1.116 30 M CB -0.451 31.822 32.600 -0.545 0.000 1.348 30 M HN 0.250 nan 8.290 nan 0.000 0.407 31 S N 1.006 116.615 115.700 -0.150 0.000 2.368 31 S HA -0.139 4.357 4.470 0.042 0.000 0.225 31 S C 1.827 176.398 174.600 -0.049 0.000 1.030 31 S CA 1.194 59.346 58.200 -0.080 0.000 0.999 31 S CB -0.500 62.662 63.200 -0.064 0.000 0.844 31 S HN 0.465 nan 8.310 nan 0.000 0.459 32 L N 1.083 122.269 121.223 -0.061 0.000 2.046 32 L HA -0.081 4.285 4.340 0.042 0.000 0.208 32 L C 2.014 178.875 176.870 -0.015 0.000 1.077 32 L CA 1.420 56.232 54.840 -0.047 0.000 0.747 32 L CB -0.250 41.760 42.059 -0.081 0.000 0.896 32 L HN 0.275 nan 8.230 nan 0.000 0.432 33 I N -0.140 120.432 120.570 0.004 0.000 2.252 33 I HA -0.325 3.870 4.170 0.042 0.000 0.245 33 I C 2.321 178.475 176.117 0.062 0.000 1.102 33 I CA 1.407 62.736 61.300 0.049 0.000 1.385 33 I CB -0.151 37.903 38.000 0.090 0.000 1.064 33 I HN 0.244 nan 8.210 nan 0.000 0.414 34 I N 0.649 121.250 120.570 0.051 0.000 2.315 34 I HA -0.253 3.942 4.170 0.042 0.000 0.248 34 I C 1.919 178.073 176.117 0.062 0.000 1.117 34 I CA 1.199 62.538 61.300 0.065 0.000 1.404 34 I CB -0.369 37.659 38.000 0.048 0.000 1.071 34 I HN 0.318 nan 8.210 nan 0.000 0.419 35 N N -0.150 118.577 118.700 0.046 0.000 2.387 35 N HA 0.010 4.775 4.740 0.042 0.000 0.176 35 N C 0.560 176.120 175.510 0.083 0.000 1.022 35 N CA 0.480 53.563 53.050 0.056 0.000 0.883 35 N CB -0.243 38.262 38.487 0.030 0.000 1.019 35 N HN 0.140 nan 8.380 nan 0.000 0.435 36 T N 1.851 116.447 114.554 0.070 0.000 2.902 36 T HA -0.018 4.358 4.350 0.042 0.000 0.301 36 T C -0.001 174.801 174.700 0.171 0.000 1.012 36 T CA -0.207 61.955 62.100 0.102 0.000 1.151 36 T CB 0.040 68.937 68.868 0.048 0.000 0.946 36 T HN 0.017 nan 8.240 nan 0.000 0.542 37 F N 4.928 124.930 119.950 0.088 0.000 2.533 37 F HA 0.368 4.921 4.527 0.043 0.000 0.378 37 F C -0.422 175.496 175.800 0.196 0.000 1.070 37 F CA -0.573 57.493 58.000 0.110 0.000 1.172 37 F CB -0.052 38.990 39.000 0.069 0.000 1.085 37 F HN 0.566 nan 8.300 nan 0.000 0.552 38 Y N 4.734 124.642 120.300 -0.653 0.000 2.287 38 Y HA 0.212 4.783 4.550 0.034 0.000 0.321 38 Y C -0.046 175.576 175.900 -0.462 0.000 1.173 38 Y CA -0.681 57.168 58.100 -0.418 0.000 1.124 38 Y CB 1.083 39.459 38.460 -0.140 0.000 1.201 38 Y HN 0.499 nan 8.280 nan 0.000 0.421 39 S N 2.912 118.087 115.700 -0.874 0.000 2.446 39 S HA -0.081 4.415 4.470 0.042 0.000 0.225 39 S C 0.972 175.297 174.600 -0.458 0.000 1.016 39 S CA 0.555 58.407 58.200 -0.580 0.000 0.943 39 S CB -0.139 62.836 63.200 -0.375 0.000 0.786 39 S HN 0.754 nan 8.310 nan 0.000 0.508 40 N N 1.756 119.980 118.700 -0.793 0.000 3.210 40 N HA 0.049 4.815 4.740 0.042 0.000 0.314 40 N C 0.671 176.134 175.510 -0.078 0.000 1.291 40 N CA -0.063 52.739 53.050 -0.413 0.000 1.202 40 N CB 0.015 38.254 38.487 -0.413 0.000 1.475 40 N HN 0.316 nan 8.380 nan 0.000 0.554 41 K N 0.389 120.808 120.400 0.032 0.000 2.283 41 K HA -0.162 4.184 4.320 0.042 0.000 0.202 41 K C 1.644 178.371 176.600 0.211 0.000 1.048 41 K CA 0.971 57.362 56.287 0.174 0.000 0.948 41 K CB 0.116 32.705 32.500 0.147 0.000 0.742 41 K HN 0.582 nan 8.250 nan 0.000 0.458 42 E N 1.531 121.843 120.200 0.188 0.000 2.331 42 E HA -0.203 4.173 4.350 0.042 0.000 0.199 42 E C 1.678 178.174 176.600 -0.173 0.000 1.008 42 E CA 1.115 57.570 56.400 0.091 0.000 0.843 42 E CB -0.635 29.214 29.700 0.248 0.000 0.761 42 E HN 0.450 nan 8.360 nan 0.000 0.507 43 I N -0.073 120.441 120.570 -0.093 0.000 2.916 43 I HA -0.099 4.096 4.170 0.042 0.000 0.267 43 I C 2.197 178.155 176.117 -0.265 0.000 1.263 43 I CA 0.574 61.722 61.300 -0.254 0.000 1.471 43 I CB -1.028 36.891 38.000 -0.136 0.000 1.089 43 I HN 0.152 nan 8.210 nan 0.000 0.468 44 F N 0.828 120.682 119.950 -0.161 0.000 2.154 44 F HA -0.164 4.390 4.527 0.046 0.000 0.301 44 F C 1.930 177.629 175.800 -0.169 0.000 1.087 44 F CA 1.486 59.376 58.000 -0.183 0.000 1.274 44 F CB -1.141 37.715 39.000 -0.239 0.000 1.009 44 F HN 0.194 nan 8.300 nan 0.000 0.485 45 L N 1.467 121.820 121.223 -1.450 0.000 2.072 45 L HA -0.024 4.342 4.340 0.042 0.000 0.205 45 L C 2.846 179.471 176.870 -0.408 0.000 1.079 45 L CA 1.919 56.148 54.840 -1.017 0.000 0.752 45 L CB -0.928 40.526 42.059 -1.007 0.000 0.906 45 L HN 0.346 nan 8.230 nan 0.000 0.436 46 R N -0.743 119.552 120.500 -0.341 0.000 2.120 46 R HA -0.154 4.211 4.340 0.042 0.000 0.234 46 R C 1.787 178.001 176.300 -0.144 0.000 1.123 46 R CA 1.455 57.445 56.100 -0.183 0.000 0.975 46 R CB -0.291 29.892 30.300 -0.194 0.000 0.866 46 R HN 0.374 nan 8.270 nan 0.000 0.446 47 E N 1.044 121.146 120.200 -0.163 0.000 2.106 47 E HA -0.139 4.236 4.350 0.042 0.000 0.192 47 E C 2.159 178.718 176.600 -0.068 0.000 0.984 47 E CA 1.064 57.403 56.400 -0.101 0.000 0.806 47 E CB -0.159 29.488 29.700 -0.089 0.000 0.750 47 E HN 0.448 nan 8.360 nan 0.000 0.458 48 L N 0.229 121.409 121.223 -0.072 0.000 2.095 48 L HA -0.034 4.331 4.340 0.042 0.000 0.204 48 L C 2.543 179.392 176.870 -0.036 0.000 1.080 48 L CA 0.603 55.426 54.840 -0.028 0.000 0.759 48 L CB -0.342 41.717 42.059 0.001 0.000 0.914 48 L HN 0.049 nan 8.230 nan 0.000 0.439 49 I N -0.620 119.917 120.570 -0.055 0.000 2.226 49 I HA -0.303 3.892 4.170 0.042 0.000 0.245 49 I C 2.871 178.979 176.117 -0.015 0.000 1.100 49 I CA 1.341 62.623 61.300 -0.031 0.000 1.374 49 I CB -0.249 37.733 38.000 -0.031 0.000 1.057 49 I HN 0.236 nan 8.210 nan 0.000 0.413 50 S N 1.220 116.907 115.700 -0.023 0.000 2.370 50 S HA -0.203 4.293 4.470 0.042 0.000 0.226 50 S C 1.879 176.465 174.600 -0.022 0.000 1.033 50 S CA 1.832 60.024 58.200 -0.012 0.000 1.011 50 S CB -0.304 62.880 63.200 -0.027 0.000 0.852 50 S HN 0.410 nan 8.310 nan 0.000 0.457 51 N N 1.347 120.026 118.700 -0.036 0.000 2.104 51 N HA -0.021 4.744 4.740 0.042 0.000 0.190 51 N C 1.973 177.445 175.510 -0.064 0.000 1.024 51 N CA 1.459 54.479 53.050 -0.050 0.000 0.853 51 N CB -0.922 37.537 38.487 -0.047 0.000 1.008 51 N HN 0.371 nan 8.380 nan 0.000 0.424 52 S N 0.173 115.837 115.700 -0.061 0.000 2.356 52 S HA -0.120 4.375 4.470 0.042 0.000 0.223 52 S C 2.104 176.629 174.600 -0.126 0.000 1.032 52 S CA 1.189 59.333 58.200 -0.094 0.000 1.005 52 S CB -0.415 62.739 63.200 -0.076 0.000 0.867 52 S HN 0.413 nan 8.310 nan 0.000 0.449 53 S N 1.400 117.067 115.700 -0.054 0.000 2.359 53 S HA -0.189 4.306 4.470 0.042 0.000 0.224 53 S C 1.495 176.101 174.600 0.011 0.000 1.035 53 S CA 1.642 59.852 58.200 0.016 0.000 1.018 53 S CB -0.638 62.647 63.200 0.142 0.000 0.876 53 S HN 0.400 nan 8.310 nan 0.000 0.448 54 D N 1.288 121.684 120.400 -0.006 0.000 2.123 54 D HA -0.025 4.640 4.640 0.042 0.000 0.196 54 D C 2.177 178.449 176.300 -0.046 0.000 0.992 54 D CA 1.356 55.348 54.000 -0.015 0.000 0.833 54 D CB -0.651 40.129 40.800 -0.033 0.000 0.954 54 D HN 0.509 nan 8.370 nan 0.000 0.455 55 A N 0.219 122.986 122.820 -0.088 0.000 1.930 55 A HA -0.064 4.281 4.320 0.042 0.000 0.217 55 A C 2.342 179.841 177.584 -0.143 0.000 1.175 55 A CA 0.740 52.716 52.037 -0.103 0.000 0.627 55 A CB -0.614 18.316 19.000 -0.118 0.000 0.815 55 A HN 0.188 nan 8.150 nan 0.000 0.443 56 L N -0.562 120.507 121.223 -0.257 0.000 2.072 56 L HA -0.151 4.214 4.340 0.042 0.000 0.205 56 L C 2.061 178.841 176.870 -0.149 0.000 1.079 56 L CA 1.248 55.841 54.840 -0.413 0.000 0.752 56 L CB -0.552 40.831 42.059 -1.127 0.000 0.906 56 L HN 0.243 nan 8.230 nan 0.000 0.436 57 D N 0.156 120.568 120.400 0.021 0.000 2.133 57 D HA -0.236 4.429 4.640 0.042 0.000 0.195 57 D C 2.099 178.466 176.300 0.111 0.000 0.997 57 D CA 1.282 55.380 54.000 0.163 0.000 0.840 57 D CB -0.031 40.846 40.800 0.127 0.000 0.947 57 D HN 0.207 nan 8.370 nan 0.000 0.452 58 K N -0.110 120.319 120.400 0.048 0.000 2.002 58 K HA -0.136 4.210 4.320 0.042 0.000 0.209 58 K C 2.095 178.748 176.600 0.089 0.000 1.048 58 K CA 0.755 57.082 56.287 0.067 0.000 0.930 58 K CB -0.209 32.305 32.500 0.023 0.000 0.714 58 K HN -0.009 nan 8.250 nan 0.000 0.438 59 I N 1.445 122.024 120.570 0.016 0.000 2.315 59 I HA -0.177 4.018 4.170 0.042 0.000 0.248 59 I C 2.304 178.433 176.117 0.020 0.000 1.117 59 I CA 1.177 62.470 61.300 -0.012 0.000 1.404 59 I CB -0.312 37.640 38.000 -0.079 0.000 1.071 59 I HN 0.144 nan 8.210 nan 0.000 0.419 60 R N -0.823 119.710 120.500 0.055 0.000 2.083 60 R HA -0.283 4.083 4.340 0.042 0.000 0.237 60 R C 2.506 178.860 176.300 0.091 0.000 1.137 60 R CA 2.249 58.401 56.100 0.087 0.000 0.951 60 R CB -0.723 29.674 30.300 0.161 0.000 0.851 60 R HN 0.471 nan 8.270 nan 0.000 0.434 61 Y N 1.482 121.795 120.300 0.021 0.000 2.145 61 Y HA -0.171 4.405 4.550 0.043 0.000 0.286 61 Y C 1.863 177.765 175.900 0.004 0.000 1.145 61 Y CA 1.977 60.086 58.100 0.014 0.000 1.148 61 Y CB -0.100 38.368 38.460 0.013 0.000 0.981 61 Y HN 0.173 nan 8.280 nan 0.000 0.507 62 E N -0.420 119.779 120.200 -0.003 0.000 2.153 62 E HA -0.186 4.189 4.350 0.042 0.000 0.194 62 E C 2.253 178.769 176.600 -0.141 0.000 0.988 62 E CA 1.459 57.802 56.400 -0.096 0.000 0.811 62 E CB -0.234 29.477 29.700 0.019 0.000 0.746 62 E HN 0.613 nan 8.360 nan 0.000 0.466 63 S N 0.723 116.366 115.700 -0.095 0.000 2.481 63 S HA -0.027 4.468 4.470 0.042 0.000 0.231 63 S C 2.034 176.575 174.600 -0.099 0.000 0.996 63 S CA 0.243 58.395 58.200 -0.080 0.000 0.942 63 S CB -0.337 62.835 63.200 -0.046 0.000 0.768 63 S HN 0.172 nan 8.310 nan 0.000 0.520 64 L N 1.894 123.029 121.223 -0.146 0.000 2.079 64 L HA -0.095 4.271 4.340 0.042 0.000 0.210 64 L C 2.766 179.546 176.870 -0.149 0.000 1.081 64 L CA 1.733 56.483 54.840 -0.150 0.000 0.752 64 L CB -1.131 40.806 42.059 -0.203 0.000 0.896 64 L HN 0.638 nan 8.230 nan 0.000 0.433 65 T N -5.572 108.870 114.554 -0.186 0.000 3.069 65 T HA 0.074 4.449 4.350 0.042 0.000 0.252 65 T C 0.209 174.857 174.700 -0.086 0.000 1.053 65 T CA -0.218 61.804 62.100 -0.131 0.000 0.964 65 T CB 0.263 69.043 68.868 -0.148 0.000 1.005 65 T HN 0.076 nan 8.240 nan 0.000 0.532 66 D N 0.979 121.330 120.400 -0.080 0.000 2.445 66 D HA 0.303 4.969 4.640 0.042 0.000 0.236 66 D C -2.604 173.667 176.300 -0.049 0.000 1.315 66 D CA -1.821 52.147 54.000 -0.053 0.000 0.924 66 D CB 1.667 42.441 40.800 -0.044 0.000 1.447 66 D HN -0.119 nan 8.370 nan 0.000 0.532 67 P HA -0.109 nan 4.420 nan 0.000 0.222 67 P C 1.431 178.713 177.300 -0.029 0.000 1.147 67 P CA 0.885 63.964 63.100 -0.034 0.000 0.790 67 P CB 0.228 31.911 31.700 -0.027 0.000 0.780 68 S N -0.278 115.405 115.700 -0.027 0.000 2.469 68 S HA -0.130 4.365 4.470 0.042 0.000 0.238 68 S C 1.731 176.313 174.600 -0.031 0.000 0.998 68 S CA 0.795 58.980 58.200 -0.024 0.000 0.957 68 S CB -0.880 62.309 63.200 -0.018 0.000 0.764 68 S HN 0.146 nan 8.310 nan 0.000 0.514 69 K N 0.807 121.184 120.400 -0.039 0.000 2.281 69 K HA 0.068 4.414 4.320 0.042 0.000 0.203 69 K C 1.397 177.962 176.600 -0.058 0.000 1.046 69 K CA 0.997 57.252 56.287 -0.054 0.000 0.938 69 K CB -0.366 32.098 32.500 -0.059 0.000 0.737 69 K HN 0.490 nan 8.250 nan 0.000 0.458 70 L N 0.719 121.916 121.223 -0.043 0.000 2.611 70 L HA 0.004 4.369 4.340 0.042 0.000 0.229 70 L C 0.851 177.705 176.870 -0.028 0.000 1.137 70 L CA -0.079 54.739 54.840 -0.037 0.000 0.901 70 L CB -0.091 41.953 42.059 -0.025 0.000 1.098 70 L HN -0.005 nan 8.230 nan 0.000 0.456 71 D N 0.365 120.749 120.400 -0.026 0.000 2.221 71 D HA -0.147 4.518 4.640 0.042 0.000 0.204 71 D C 2.159 178.447 176.300 -0.020 0.000 0.982 71 D CA 1.556 55.544 54.000 -0.019 0.000 0.857 71 D CB 0.113 40.902 40.800 -0.017 0.000 0.934 71 D HN 0.342 nan 8.370 nan 0.000 0.475 72 S N -0.826 114.856 115.700 -0.030 0.000 2.603 72 S HA 0.350 4.846 4.470 0.042 0.000 0.220 72 S C 1.050 175.632 174.600 -0.030 0.000 0.967 72 S CA 0.172 58.352 58.200 -0.032 0.000 0.920 72 S CB 0.630 63.801 63.200 -0.048 0.000 0.773 72 S HN 0.281 nan 8.310 nan 0.000 0.529 73 G N 0.502 109.286 108.800 -0.027 0.000 2.249 73 G HA2 0.192 4.178 3.960 0.042 0.000 0.252 73 G HA3 0.192 4.178 3.960 0.042 0.000 0.252 73 G C -0.298 174.593 174.900 -0.015 0.000 1.697 73 G CA -0.877 44.214 45.100 -0.015 0.000 0.916 73 G HN 0.050 nan 8.290 nan 0.000 0.725 74 K N 0.099 120.502 120.400 0.005 0.000 2.243 74 K HA 0.076 4.422 4.320 0.042 0.000 0.201 74 K C 0.889 177.506 176.600 0.029 0.000 1.051 74 K CA 0.580 56.875 56.287 0.013 0.000 0.970 74 K CB 0.277 32.790 32.500 0.021 0.000 0.755 74 K HN 0.613 nan 8.250 nan 0.000 0.465 75 E N 1.345 121.575 120.200 0.051 0.000 2.344 75 E HA 0.114 4.490 4.350 0.042 0.000 0.270 75 E C -0.742 175.878 176.600 0.034 0.000 1.021 75 E CA 0.041 56.509 56.400 0.112 0.000 0.887 75 E CB 0.732 30.568 29.700 0.226 0.000 0.997 75 E HN 0.089 nan 8.360 nan 0.000 0.429 76 L N 5.903 127.175 121.223 0.082 0.000 2.353 76 L HA 0.400 4.765 4.340 0.042 0.000 0.270 76 L C -0.167 176.749 176.870 0.076 0.000 1.003 76 L CA -0.566 54.260 54.840 -0.024 0.000 0.862 76 L CB 0.230 42.341 42.059 0.087 0.000 1.221 76 L HN 0.633 nan 8.230 nan 0.000 0.430 77 H N 2.703 121.767 119.070 -0.011 0.000 2.960 77 H HA 0.624 5.205 4.556 0.042 0.000 0.323 77 H C -1.594 173.731 175.328 -0.005 0.000 1.326 77 H CA -0.996 55.081 56.048 0.049 0.000 1.124 77 H CB 2.314 32.122 29.762 0.077 0.000 1.853 77 H HN 0.309 nan 8.280 nan 0.000 0.536 78 I N 1.395 122.111 120.570 0.244 0.000 2.498 78 I HA 0.269 4.464 4.170 0.042 0.000 0.290 78 I C -0.786 175.450 176.117 0.197 0.000 1.032 78 I CA -0.482 60.904 61.300 0.143 0.000 1.073 78 I CB 2.060 40.108 38.000 0.080 0.000 1.251 78 I HN 0.495 nan 8.210 nan 0.000 0.426 79 N N 6.428 125.208 118.700 0.132 0.000 2.314 79 N HA 0.673 5.438 4.740 0.042 0.000 0.304 79 N C -1.448 174.020 175.510 -0.069 0.000 1.073 79 N CA -0.771 52.308 53.050 0.048 0.000 0.822 79 N CB 2.298 40.727 38.487 -0.096 0.000 1.280 79 N HN 0.322 nan 8.380 nan 0.000 0.489 80 L N 3.089 124.281 121.223 -0.051 0.000 2.319 80 L HA 0.577 4.942 4.340 0.042 0.000 0.281 80 L C -0.833 175.968 176.870 -0.115 0.000 1.005 80 L CA -0.537 54.272 54.840 -0.053 0.000 0.828 80 L CB 1.184 43.261 42.059 0.029 0.000 1.227 80 L HN 0.437 nan 8.230 nan 0.000 0.415 81 I N 5.305 125.772 120.570 -0.172 0.000 2.466 81 I HA 0.344 4.539 4.170 0.042 0.000 0.279 81 I C -2.375 173.703 176.117 -0.064 0.000 1.033 81 I CA -1.691 59.482 61.300 -0.212 0.000 1.123 81 I CB 2.075 39.817 38.000 -0.430 0.000 1.237 81 I HN 0.330 nan 8.210 nan 0.000 0.460 82 P HA 0.216 nan 4.420 nan 0.000 0.286 82 P C -1.137 176.180 177.300 0.029 0.000 1.261 82 P CA -0.510 62.608 63.100 0.030 0.000 0.821 82 P CB 1.651 33.388 31.700 0.061 0.000 1.013 83 N N 2.309 121.020 118.700 0.018 0.000 2.581 83 N HA 0.108 4.873 4.740 0.042 0.000 0.279 83 N C 0.406 175.929 175.510 0.023 0.000 1.124 83 N CA -0.287 52.776 53.050 0.022 0.000 0.833 83 N CB 1.223 39.715 38.487 0.010 0.000 1.338 83 N HN 0.164 nan 8.380 nan 0.000 0.533 84 K N 1.457 121.874 120.400 0.029 0.000 2.211 84 K HA -0.070 4.275 4.320 0.042 0.000 0.203 84 K C 1.220 177.836 176.600 0.027 0.000 1.050 84 K CA 1.425 57.728 56.287 0.027 0.000 0.945 84 K CB 0.394 32.910 32.500 0.026 0.000 0.732 84 K HN 0.433 nan 8.250 nan 0.000 0.451 85 Q N 0.663 120.480 119.800 0.029 0.000 2.119 85 Q HA -0.130 4.236 4.340 0.042 0.000 0.201 85 Q C 1.090 177.112 176.000 0.036 0.000 0.972 85 Q CA 1.454 57.275 55.803 0.030 0.000 0.847 85 Q CB 0.080 28.836 28.738 0.030 0.000 0.903 85 Q HN 0.216 nan 8.270 nan 0.000 0.433 86 D N -0.749 119.673 120.400 0.037 0.000 2.350 86 D HA 0.051 4.716 4.640 0.042 0.000 0.213 86 D C -0.182 176.152 176.300 0.057 0.000 1.031 86 D CA 0.064 54.095 54.000 0.051 0.000 0.861 86 D CB 0.175 41.000 40.800 0.042 0.000 0.926 86 D HN 0.097 nan 8.370 nan 0.000 0.520 87 R N 0.872 121.395 120.500 0.037 0.000 3.333 87 R HA -0.165 4.200 4.340 0.042 0.000 0.256 87 R C -0.941 175.361 176.300 0.004 0.000 1.010 87 R CA 0.920 57.039 56.100 0.031 0.000 0.680 87 R CB -2.151 28.176 30.300 0.046 0.000 1.102 87 R HN 0.314 nan 8.270 nan 0.000 0.440 88 T N -1.797 112.738 114.554 -0.031 0.000 2.887 88 T HA 0.643 5.018 4.350 0.042 0.000 0.288 88 T C -0.466 174.194 174.700 -0.067 0.000 1.021 88 T CA -1.133 60.902 62.100 -0.108 0.000 1.000 88 T CB 2.293 71.042 68.868 -0.198 0.000 1.034 88 T HN 0.173 nan 8.240 nan 0.000 0.467 89 L N 1.875 123.052 121.223 -0.078 0.000 2.349 89 L HA 0.693 5.059 4.340 0.042 0.000 0.278 89 L C -0.633 176.202 176.870 -0.058 0.000 0.996 89 L CA -0.065 54.758 54.840 -0.028 0.000 0.825 89 L CB 1.906 43.991 42.059 0.043 0.000 1.243 89 L HN 0.930 nan 8.230 nan 0.000 0.412 90 T N 6.246 120.759 114.554 -0.067 0.000 2.797 90 T HA 0.612 4.987 4.350 0.042 0.000 0.279 90 T C -0.413 174.245 174.700 -0.069 0.000 0.991 90 T CA -0.050 62.002 62.100 -0.080 0.000 0.979 90 T CB 0.900 69.704 68.868 -0.106 0.000 0.943 90 T HN 0.348 nan 8.240 nan 0.000 0.444 91 I N 3.758 124.304 120.570 -0.041 0.000 2.328 91 I HA 0.337 4.533 4.170 0.042 0.000 0.287 91 I C -0.219 175.872 176.117 -0.044 0.000 1.012 91 I CA -0.427 60.853 61.300 -0.033 0.000 1.195 91 I CB 1.260 39.257 38.000 -0.005 0.000 1.350 91 I HN 0.315 nan 8.210 nan 0.000 0.464 92 V N 5.884 125.763 119.914 -0.059 0.000 2.483 92 V HA 0.593 4.738 4.120 0.042 0.000 0.295 92 V C -0.467 175.600 176.094 -0.046 0.000 1.035 92 V CA -0.542 61.726 62.300 -0.054 0.000 0.896 92 V CB 1.725 33.511 31.823 -0.063 0.000 0.986 92 V HN 0.870 nan 8.190 nan 0.000 0.447 93 D N 1.204 121.553 120.400 -0.084 0.000 2.523 93 D HA 0.511 5.176 4.640 0.042 0.000 0.236 93 D C 0.031 176.206 176.300 -0.208 0.000 1.094 93 D CA -0.433 53.477 54.000 -0.151 0.000 0.942 93 D CB 1.995 42.702 40.800 -0.154 0.000 1.447 93 D HN 0.490 nan 8.370 nan 0.000 0.479 94 T N -1.775 112.586 114.554 -0.322 0.000 3.275 94 T HA 0.541 4.916 4.350 0.042 0.000 0.265 94 T C 0.900 175.455 174.700 -0.241 0.000 0.978 94 T CA -0.499 61.430 62.100 -0.284 0.000 0.923 94 T CB -0.222 68.419 68.868 -0.378 0.000 1.126 94 T HN 0.555 nan 8.240 nan 0.000 0.538 95 G N 0.979 109.646 108.800 -0.222 0.000 2.525 95 G HA2 0.423 4.408 3.960 0.042 0.000 0.276 95 G HA3 0.423 4.408 3.960 0.042 0.000 0.276 95 G C 0.869 175.681 174.900 -0.146 0.000 1.388 95 G CA -0.687 44.295 45.100 -0.197 0.000 1.050 95 G HN 0.402 nan 8.290 nan 0.000 0.520 96 I N -0.121 120.378 120.570 -0.119 0.000 2.423 96 I HA 0.120 4.315 4.170 0.042 0.000 0.254 96 I C 1.466 177.533 176.117 -0.083 0.000 1.151 96 I CA 1.775 63.005 61.300 -0.115 0.000 1.421 96 I CB -0.504 37.468 38.000 -0.047 0.000 1.079 96 I HN 1.026 nan 8.210 nan 0.000 0.431 97 G N 0.459 109.239 108.800 -0.034 0.000 2.828 97 G HA2 -0.255 3.730 3.960 0.042 0.000 0.463 97 G HA3 -0.255 3.730 3.960 0.042 0.000 0.463 97 G C -0.486 174.481 174.900 0.112 0.000 1.394 97 G CA -0.165 44.949 45.100 0.024 0.000 0.862 97 G HN 0.231 nan 8.290 nan 0.000 0.540 98 M N 0.982 120.633 119.600 0.085 0.000 2.393 98 M HA 0.490 4.996 4.480 0.042 0.000 0.299 98 M C 0.781 177.096 176.300 0.024 0.000 1.103 98 M CA -0.398 54.904 55.300 0.004 0.000 0.910 98 M CB 2.559 35.093 32.600 -0.110 0.000 1.659 98 M HN 1.062 nan 8.290 nan 0.000 0.445 99 T N -1.688 112.799 114.554 -0.111 0.000 2.788 99 T HA 0.275 4.651 4.350 0.042 0.000 0.287 99 T C 0.949 175.556 174.700 -0.154 0.000 1.007 99 T CA -0.626 61.417 62.100 -0.096 0.000 1.005 99 T CB 1.316 70.050 68.868 -0.223 0.000 1.012 99 T HN 0.794 nan 8.240 nan 0.000 0.530 100 K N 0.311 120.559 120.400 -0.253 0.000 2.063 100 K HA -0.123 4.222 4.320 0.042 0.000 0.208 100 K C 2.485 178.906 176.600 -0.298 0.000 1.048 100 K CA 1.330 57.288 56.287 -0.547 0.000 0.928 100 K CB -0.838 31.284 32.500 -0.631 0.000 0.713 100 K HN 0.742 nan 8.250 nan 0.000 0.442 101 A N 1.586 124.287 122.820 -0.198 0.000 1.902 101 A HA -0.211 4.134 4.320 0.042 0.000 0.217 101 A C 1.680 179.173 177.584 -0.152 0.000 1.181 101 A CA 2.000 53.948 52.037 -0.148 0.000 0.623 101 A CB -0.580 18.355 19.000 -0.109 0.000 0.818 101 A HN 0.356 nan 8.150 nan 0.000 0.443 102 D N 0.134 120.433 120.400 -0.168 0.000 2.106 102 D HA -0.168 4.497 4.640 0.042 0.000 0.191 102 D C 1.949 178.127 176.300 -0.203 0.000 0.997 102 D CA 1.391 55.285 54.000 -0.176 0.000 0.834 102 D CB -0.411 40.276 40.800 -0.189 0.000 0.956 102 D HN 0.451 nan 8.370 nan 0.000 0.448 103 L N 0.123 121.217 121.223 -0.216 0.000 2.046 103 L HA -0.114 4.251 4.340 0.042 0.000 0.208 103 L C 2.486 179.263 176.870 -0.155 0.000 1.077 103 L CA 0.774 55.492 54.840 -0.204 0.000 0.747 103 L CB -0.168 41.827 42.059 -0.105 0.000 0.896 103 L HN 0.046 nan 8.230 nan 0.000 0.432 104 I N -1.253 119.207 120.570 -0.184 0.000 2.494 104 I HA -0.108 4.087 4.170 0.042 0.000 0.250 104 I C 1.899 177.949 176.117 -0.113 0.000 1.112 104 I CA 0.671 61.830 61.300 -0.235 0.000 1.438 104 I CB -0.022 37.692 38.000 -0.476 0.000 1.111 104 I HN 0.265 nan 8.210 nan 0.000 0.431 105 N N -0.112 118.527 118.700 -0.100 0.000 2.742 105 N HA 0.048 4.813 4.740 0.042 0.000 0.233 105 N C 1.461 176.948 175.510 -0.038 0.000 1.033 105 N CA 0.514 53.538 53.050 -0.044 0.000 0.993 105 N CB -0.176 38.285 38.487 -0.043 0.000 1.544 105 N HN 0.077 nan 8.380 nan 0.000 0.459 106 N N 1.497 120.157 118.700 -0.067 0.000 2.216 106 N HA 0.040 4.805 4.740 0.042 0.000 0.183 106 N C 1.908 177.382 175.510 -0.060 0.000 1.017 106 N CA 0.537 53.552 53.050 -0.058 0.000 0.861 106 N CB -0.257 38.187 38.487 -0.071 0.000 0.986 106 N HN 0.215 nan 8.380 nan 0.000 0.428 107 L N 0.316 121.481 121.223 -0.096 0.000 2.056 107 L HA -0.028 4.337 4.340 0.042 0.000 0.207 107 L C 2.480 179.334 176.870 -0.027 0.000 1.078 107 L CA 1.296 56.076 54.840 -0.100 0.000 0.749 107 L CB -0.957 40.982 42.059 -0.200 0.000 0.901 107 L HN 0.188 nan 8.230 nan 0.000 0.433 108 G N -0.515 108.286 108.800 0.002 0.000 2.440 108 G HA2 -0.251 3.735 3.960 0.042 0.000 0.218 108 G HA3 -0.251 3.735 3.960 0.042 0.000 0.218 108 G C 1.592 176.531 174.900 0.066 0.000 1.154 108 G CA 1.398 46.547 45.100 0.082 0.000 0.767 108 G HN 0.285 nan 8.290 nan 0.000 0.552 109 T N 1.389 115.964 114.554 0.037 0.000 2.708 109 T HA -0.059 4.316 4.350 0.042 0.000 0.266 109 T C 2.423 177.139 174.700 0.026 0.000 1.037 109 T CA 1.158 63.276 62.100 0.031 0.000 1.146 109 T CB -0.186 68.692 68.868 0.015 0.000 0.865 109 T HN 0.279 nan 8.240 nan 0.000 0.435 110 I N 1.590 122.167 120.570 0.013 0.000 2.286 110 I HA -0.138 4.057 4.170 0.042 0.000 0.248 110 I C 2.795 178.933 176.117 0.034 0.000 1.115 110 I CA 1.092 62.400 61.300 0.013 0.000 1.392 110 I CB -0.451 37.544 38.000 -0.007 0.000 1.065 110 I HN 0.158 nan 8.210 nan 0.000 0.418 111 A N 0.438 123.287 122.820 0.049 0.000 2.172 111 A HA -0.195 4.150 4.320 0.042 0.000 0.216 111 A C 2.311 179.938 177.584 0.072 0.000 1.154 111 A CA 1.377 53.462 52.037 0.081 0.000 0.701 111 A CB -0.484 18.597 19.000 0.135 0.000 0.789 111 A HN 0.381 nan 8.150 nan 0.000 0.465 112 K N 0.584 121.019 120.400 0.057 0.000 2.057 112 K HA -0.137 4.208 4.320 0.042 0.000 0.206 112 K C 2.294 178.922 176.600 0.047 0.000 1.050 112 K CA 1.754 58.069 56.287 0.046 0.000 0.935 112 K CB -0.180 32.346 32.500 0.044 0.000 0.715 112 K HN 0.571 nan 8.250 nan 0.000 0.439 113 S N -0.622 115.110 115.700 0.053 0.000 2.387 113 S HA -0.024 4.472 4.470 0.042 0.000 0.226 113 S C 2.204 176.860 174.600 0.093 0.000 1.026 113 S CA 0.820 59.057 58.200 0.060 0.000 0.972 113 S CB -0.641 62.591 63.200 0.054 0.000 0.814 113 S HN 0.427 nan 8.310 nan 0.000 0.477 114 G N 1.465 110.331 108.800 0.111 0.000 2.418 114 G HA2 -0.139 3.847 3.960 0.042 0.000 0.217 114 G HA3 -0.139 3.847 3.960 0.042 0.000 0.217 114 G C 1.476 176.475 174.900 0.166 0.000 1.158 114 G CA 1.454 46.660 45.100 0.178 0.000 0.771 114 G HN 0.550 nan 8.290 nan 0.000 0.545 115 T N 0.405 115.021 114.554 0.103 0.000 2.684 115 T HA -0.116 4.259 4.350 0.042 0.000 0.267 115 T C 2.224 176.947 174.700 0.038 0.000 1.036 115 T CA 1.613 63.758 62.100 0.076 0.000 1.148 115 T CB -0.173 68.705 68.868 0.017 0.000 0.863 115 T HN 0.432 nan 8.240 nan 0.000 0.436 116 K N 1.103 121.517 120.400 0.024 0.000 2.057 116 K HA -0.046 4.300 4.320 0.042 0.000 0.207 116 K C 2.485 179.071 176.600 -0.022 0.000 1.049 116 K CA 1.313 57.597 56.287 -0.005 0.000 0.931 116 K CB -0.343 32.163 32.500 0.010 0.000 0.714 116 K HN 0.275 nan 8.250 nan 0.000 0.440 117 A N 0.647 123.484 122.820 0.028 0.000 1.930 117 A HA -0.138 4.207 4.320 0.042 0.000 0.217 117 A C 1.971 179.409 177.584 -0.242 0.000 1.175 117 A CA 1.186 53.244 52.037 0.036 0.000 0.627 117 A CB -0.761 18.391 19.000 0.252 0.000 0.815 117 A HN 0.534 nan 8.150 nan 0.000 0.443 118 F N 0.405 119.970 119.950 -0.643 0.000 2.102 118 F HA -0.136 4.413 4.527 0.037 0.000 0.298 118 F C 2.235 177.679 175.800 -0.594 0.000 1.105 118 F CA 1.838 59.132 58.000 -1.177 0.000 1.239 118 F CB -0.521 38.035 39.000 -0.740 0.000 0.991 118 F HN 0.160 nan 8.300 nan 0.000 0.474 119 M N 0.020 119.370 119.600 -0.417 0.000 2.117 119 M HA -0.220 4.286 4.480 0.042 0.000 0.262 119 M C 2.088 178.201 176.300 -0.311 0.000 1.065 119 M CA 1.965 57.024 55.300 -0.402 0.000 1.114 119 M CB -0.576 31.889 32.600 -0.225 0.000 1.361 119 M HN 0.182 nan 8.290 nan 0.000 0.408 120 E N 0.464 120.533 120.200 -0.217 0.000 2.023 120 E HA -0.200 4.176 4.350 0.042 0.000 0.196 120 E C 2.111 178.618 176.600 -0.155 0.000 1.003 120 E CA 1.453 57.768 56.400 -0.143 0.000 0.809 120 E CB -0.269 29.389 29.700 -0.071 0.000 0.755 120 E HN 0.522 nan 8.360 nan 0.000 0.449 121 A N 1.290 123.997 122.820 -0.189 0.000 1.948 121 A HA -0.196 4.149 4.320 0.042 0.000 0.220 121 A C 2.179 179.649 177.584 -0.191 0.000 1.177 121 A CA 1.250 53.210 52.037 -0.128 0.000 0.636 121 A CB -0.838 18.123 19.000 -0.065 0.000 0.815 121 A HN 0.184 nan 8.150 nan 0.000 0.449 122 L N -1.070 119.929 121.223 -0.374 0.000 2.447 122 L HA -0.167 4.199 4.340 0.042 0.000 0.225 122 L C 0.220 176.977 176.870 -0.188 0.000 1.148 122 L CA 0.619 55.251 54.840 -0.346 0.000 0.808 122 L CB -0.446 41.289 42.059 -0.540 0.000 0.928 122 L HN 0.514 nan 8.230 nan 0.000 0.448 123 Q N -0.957 118.756 119.800 -0.145 0.000 2.327 123 Q HA 0.652 5.017 4.340 0.042 0.000 0.270 123 Q C 0.210 176.182 176.000 -0.047 0.000 1.022 123 Q CA 0.337 56.091 55.803 -0.080 0.000 0.773 123 Q CB 2.042 30.737 28.738 -0.072 0.000 1.251 123 Q HN 0.119 nan 8.270 nan 0.000 0.457 124 A N 1.957 124.762 122.820 -0.025 0.000 4.328 124 A HA 0.223 4.568 4.320 0.042 0.000 0.162 124 A C 1.051 178.637 177.584 0.004 0.000 1.305 124 A CA 0.138 52.173 52.037 -0.003 0.000 1.743 124 A CB -1.678 17.326 19.000 0.006 0.000 0.558 124 A HN 1.636 nan 8.150 nan 0.000 0.613 125 G N -0.522 108.270 108.800 -0.013 0.000 2.305 125 G HA2 0.168 4.154 3.960 0.042 0.000 0.287 125 G HA3 0.168 4.154 3.960 0.042 0.000 0.287 125 G C 0.918 175.826 174.900 0.014 0.000 1.036 125 G CA 1.229 46.327 45.100 -0.003 0.000 0.887 125 G HN 2.415 nan 8.290 nan 0.000 0.505 126 A N -0.180 122.644 122.820 0.005 0.000 2.386 126 A HA 0.574 4.920 4.320 0.042 0.000 0.246 126 A C 0.708 178.304 177.584 0.020 0.000 1.089 126 A CA 0.484 52.552 52.037 0.052 0.000 0.790 126 A CB 0.406 19.463 19.000 0.095 0.000 1.042 126 A HN 0.901 nan 8.150 nan 0.000 0.497 127 D N -0.672 119.772 120.400 0.073 0.000 2.497 127 D HA 0.338 5.004 4.640 0.042 0.000 0.243 127 D C 0.720 177.031 176.300 0.018 0.000 1.039 127 D CA -0.626 53.389 54.000 0.024 0.000 1.052 127 D CB 1.081 41.949 40.800 0.114 0.000 1.344 127 D HN 0.296 nan 8.370 nan 0.000 0.553 128 I N 0.554 120.980 120.570 -0.240 0.000 2.335 128 I HA -0.295 3.900 4.170 0.042 0.000 0.251 128 I C 2.480 178.558 176.117 -0.065 0.000 1.129 128 I CA 1.641 62.821 61.300 -0.200 0.000 1.402 128 I CB -0.279 37.283 38.000 -0.730 0.000 1.069 128 I HN 0.462 nan 8.210 nan 0.000 0.424 129 S N 0.431 116.109 115.700 -0.035 0.000 2.500 129 S HA -0.132 4.363 4.470 0.042 0.000 0.239 129 S C 1.678 176.321 174.600 0.071 0.000 0.989 129 S CA 0.885 59.130 58.200 0.075 0.000 0.951 129 S CB -0.455 62.843 63.200 0.162 0.000 0.759 129 S HN 0.475 nan 8.310 nan 0.000 0.523 130 M N 0.445 120.140 119.600 0.159 0.000 2.495 130 M HA 0.390 4.895 4.480 0.042 0.000 0.237 130 M C 1.675 178.109 176.300 0.223 0.000 1.131 130 M CA 0.035 55.462 55.300 0.212 0.000 1.032 130 M CB -0.259 32.546 32.600 0.341 0.000 1.513 130 M HN 0.313 nan 8.290 nan 0.000 0.488 131 I N 0.760 121.319 120.570 -0.019 0.000 2.315 131 I HA -0.254 3.942 4.170 0.042 0.000 0.251 131 I C 2.104 178.114 176.117 -0.179 0.000 1.125 131 I CA 1.620 62.619 61.300 -0.502 0.000 1.392 131 I CB -0.071 37.538 38.000 -0.651 0.000 1.065 131 I HN 0.383 nan 8.210 nan 0.000 0.424 132 G N -0.371 108.362 108.800 -0.111 0.000 2.443 132 G HA2 -0.233 3.753 3.960 0.042 0.000 0.219 132 G HA3 -0.233 3.753 3.960 0.042 0.000 0.219 132 G C 1.411 176.225 174.900 -0.143 0.000 1.131 132 G CA 0.352 45.388 45.100 -0.107 0.000 0.775 132 G HN 0.536 nan 8.290 nan 0.000 0.547 133 Q N -0.740 118.918 119.800 -0.237 0.000 2.488 133 Q HA 0.053 4.419 4.340 0.042 0.000 0.211 133 Q C 1.008 176.620 176.000 -0.648 0.000 0.967 133 Q CA 0.480 55.996 55.803 -0.478 0.000 0.926 133 Q CB -0.040 28.288 28.738 -0.683 0.000 0.992 133 Q HN 0.635 nan 8.270 nan 0.000 0.506 134 F N -0.996 118.895 119.950 -0.098 0.000 2.678 134 F HA 0.321 4.871 4.527 0.039 0.000 0.305 134 F C 1.394 177.155 175.800 -0.064 0.000 1.090 134 F CA 0.209 58.170 58.000 -0.065 0.000 1.272 134 F CB 0.802 39.765 39.000 -0.061 0.000 1.060 134 F HN 0.053 nan 8.300 nan 0.000 0.576 135 G N 0.892 109.700 108.800 0.013 0.000 2.153 135 G HA2 -0.281 3.704 3.960 0.042 0.000 0.252 135 G HA3 -0.281 3.704 3.960 0.042 0.000 0.252 135 G C 0.575 175.493 174.900 0.030 0.000 0.994 135 G CA 0.576 45.679 45.100 0.004 0.000 0.698 135 G HN 0.628 nan 8.290 nan 0.000 0.521 136 V N -2.755 117.180 119.914 0.035 0.000 3.070 136 V HA 0.687 4.832 4.120 0.042 0.000 0.345 136 V C 1.928 178.054 176.094 0.055 0.000 1.403 136 V CA 0.978 63.345 62.300 0.110 0.000 1.155 136 V CB 0.047 31.971 31.823 0.168 0.000 1.140 136 V HN 0.796 nan 8.190 nan 0.000 0.505 137 G N 0.703 109.485 108.800 -0.030 0.000 2.462 137 G HA2 -0.303 3.682 3.960 0.042 0.000 0.220 137 G HA3 -0.303 3.682 3.960 0.042 0.000 0.220 137 G C 1.131 176.010 174.900 -0.035 0.000 1.121 137 G CA 1.262 46.328 45.100 -0.057 0.000 0.758 137 G HN 0.593 nan 8.290 nan 0.000 0.559 138 F N 1.038 120.867 119.950 -0.202 0.000 2.115 138 F HA -0.216 4.336 4.527 0.042 0.000 0.300 138 F C 2.228 177.862 175.800 -0.278 0.000 1.092 138 F CA 1.389 59.196 58.000 -0.321 0.000 1.245 138 F CB -0.287 38.386 39.000 -0.545 0.000 0.995 138 F HN 0.234 nan 8.300 nan 0.000 0.481 139 Y N 0.427 120.690 120.300 -0.062 0.000 2.574 139 Y HA -0.110 4.464 4.550 0.041 0.000 0.294 139 Y C 2.806 178.696 175.900 -0.018 0.000 1.142 139 Y CA 0.925 59.005 58.100 -0.032 0.000 1.314 139 Y CB -1.266 37.212 38.460 0.031 0.000 0.991 139 Y HN 0.234 nan 8.280 nan 0.000 0.555 140 S N -0.385 115.324 115.700 0.013 0.000 2.469 140 S HA -0.198 4.297 4.470 0.042 0.000 0.238 140 S C 2.275 176.846 174.600 -0.048 0.000 0.998 140 S CA 0.624 58.834 58.200 0.016 0.000 0.957 140 S CB -0.612 62.594 63.200 0.010 0.000 0.764 140 S HN 0.381 nan 8.310 nan 0.000 0.514 141 A N 0.950 123.624 122.820 -0.243 0.000 1.986 141 A HA -0.087 4.258 4.320 0.042 0.000 0.220 141 A C 1.820 179.104 177.584 -0.499 0.000 1.171 141 A CA 1.515 53.282 52.037 -0.449 0.000 0.640 141 A CB -1.192 17.355 19.000 -0.756 0.000 0.811 141 A HN 0.684 nan 8.150 nan 0.000 0.451 142 Y N -0.113 120.099 120.300 -0.147 0.000 2.616 142 Y HA 0.051 4.625 4.550 0.041 0.000 0.296 142 Y C 1.884 177.746 175.900 -0.065 0.000 1.154 142 Y CA 0.504 58.559 58.100 -0.074 0.000 1.325 142 Y CB -0.429 38.028 38.460 -0.005 0.000 1.007 142 Y HN 0.216 nan 8.280 nan 0.000 0.542 143 L N -0.717 120.506 121.223 0.000 0.000 2.131 143 L HA -0.173 4.192 4.340 0.042 0.000 0.210 143 L C 1.974 178.790 176.870 -0.091 0.000 1.092 143 L CA 1.457 56.297 54.840 -0.001 0.000 0.759 143 L CB -0.404 41.681 42.059 0.042 0.000 0.903 143 L HN 0.308 nan 8.230 nan 0.000 0.435 144 V N -5.339 114.411 119.914 -0.274 0.000 3.539 144 V HA 0.484 4.629 4.120 0.042 0.000 0.262 144 V C 0.711 176.639 176.094 -0.276 0.000 1.381 144 V CA 0.031 62.124 62.300 -0.344 0.000 1.060 144 V CB 0.085 31.448 31.823 -0.766 0.000 0.842 144 V HN 0.090 nan 8.190 nan 0.000 0.445 145 A N 1.544 124.181 122.820 -0.305 0.000 2.317 145 A HA 0.675 5.020 4.320 0.042 0.000 0.327 145 A C 0.914 178.453 177.584 -0.074 0.000 1.178 145 A CA 0.163 52.063 52.037 -0.228 0.000 0.817 145 A CB 1.131 19.916 19.000 -0.359 0.000 1.189 145 A HN 0.550 nan 8.150 nan 0.000 0.489 146 E N 1.516 121.731 120.200 0.026 0.000 2.299 146 E HA 0.071 4.446 4.350 0.042 0.000 0.193 146 E C 0.420 177.123 176.600 0.171 0.000 0.998 146 E CA 0.670 57.136 56.400 0.109 0.000 0.851 146 E CB 0.206 29.954 29.700 0.080 0.000 0.795 146 E HN 0.482 nan 8.360 nan 0.000 0.492 147 K N 0.438 120.922 120.400 0.141 0.000 2.527 147 K HA 0.438 4.784 4.320 0.042 0.000 0.260 147 K C -1.972 174.757 176.600 0.214 0.000 0.937 147 K CA -0.753 55.650 56.287 0.195 0.000 0.826 147 K CB 2.754 35.280 32.500 0.043 0.000 1.359 147 K HN -0.035 nan 8.250 nan 0.000 0.434 148 V N 2.230 122.311 119.914 0.278 0.000 2.638 148 V HA 0.468 4.613 4.120 0.042 0.000 0.306 148 V C -0.946 175.438 176.094 0.484 0.000 1.052 148 V CA -0.679 61.788 62.300 0.280 0.000 0.885 148 V CB 2.117 34.017 31.823 0.129 0.000 0.999 148 V HN 0.883 nan 8.190 nan 0.000 0.424 149 T N 3.853 118.662 114.554 0.424 0.000 2.807 149 T HA 0.636 5.011 4.350 0.042 0.000 0.279 149 T C -0.609 174.317 174.700 0.377 0.000 0.993 149 T CA -0.472 61.882 62.100 0.423 0.000 0.970 149 T CB 1.714 70.805 68.868 0.370 0.000 0.950 149 T HN 0.345 nan 8.240 nan 0.000 0.441 150 V N 5.017 125.202 119.914 0.453 0.000 2.407 150 V HA 0.424 4.569 4.120 0.042 0.000 0.291 150 V C -0.529 175.700 176.094 0.226 0.000 1.018 150 V CA -0.941 61.524 62.300 0.275 0.000 0.842 150 V CB 1.278 33.187 31.823 0.143 0.000 0.996 150 V HN 0.738 nan 8.190 nan 0.000 0.426 151 I N 3.918 124.574 120.570 0.143 0.000 2.331 151 I HA 0.613 4.809 4.170 0.042 0.000 0.292 151 I C 0.278 176.441 176.117 0.078 0.000 0.998 151 I CA 0.171 61.543 61.300 0.119 0.000 1.267 151 I CB 1.303 39.355 38.000 0.086 0.000 1.386 151 I HN 0.648 nan 8.210 nan 0.000 0.476 152 T N 5.467 120.077 114.554 0.094 0.000 2.982 152 T HA 0.548 4.923 4.350 0.042 0.000 0.321 152 T C -1.199 173.553 174.700 0.086 0.000 1.229 152 T CA -0.674 61.466 62.100 0.067 0.000 1.044 152 T CB 1.629 70.525 68.868 0.046 0.000 1.184 152 T HN 0.594 nan 8.240 nan 0.000 0.477 153 K N 2.829 123.263 120.400 0.056 0.000 2.578 153 K HA 0.434 4.780 4.320 0.042 0.000 0.250 153 K C -1.470 175.177 176.600 0.079 0.000 0.955 153 K CA -0.733 55.588 56.287 0.057 0.000 0.825 153 K CB 0.768 33.271 32.500 0.005 0.000 1.151 153 K HN 0.705 nan 8.250 nan 0.000 0.432 154 H N 3.707 122.791 119.070 0.024 0.000 2.479 154 H HA 0.320 4.901 4.556 0.042 0.000 0.335 154 H C 0.197 175.531 175.328 0.009 0.000 1.142 154 H CA -0.230 55.825 56.048 0.010 0.000 1.234 154 H CB 1.514 31.288 29.762 0.020 0.000 1.503 154 H HN 0.690 nan 8.280 nan 0.000 0.510 155 N N 2.310 120.879 118.700 -0.218 0.000 2.132 155 N HA -0.174 4.592 4.740 0.042 0.000 0.191 155 N C 0.378 175.956 175.510 0.114 0.000 1.015 155 N CA 1.408 54.416 53.050 -0.071 0.000 0.864 155 N CB 0.019 38.408 38.487 -0.164 0.000 1.006 155 N HN 0.620 nan 8.380 nan 0.000 0.430 156 D N -0.080 120.539 120.400 0.365 0.000 2.319 156 D HA 0.082 4.747 4.640 0.042 0.000 0.230 156 D C -0.072 176.323 176.300 0.159 0.000 1.094 156 D CA 0.462 54.601 54.000 0.231 0.000 0.856 156 D CB 0.219 41.149 40.800 0.217 0.000 0.915 156 D HN 0.207 nan 8.370 nan 0.000 0.517 157 D N -0.634 119.868 120.400 0.170 0.000 2.759 157 D HA 0.219 4.884 4.640 0.042 0.000 0.321 157 D C -0.668 175.685 176.300 0.088 0.000 1.267 157 D CA -0.511 53.582 54.000 0.155 0.000 0.933 157 D CB 1.318 42.250 40.800 0.220 0.000 1.431 157 D HN -0.267 nan 8.370 nan 0.000 0.504 158 E N -0.168 120.043 120.200 0.020 0.000 2.292 158 E HA 0.290 4.666 4.350 0.042 0.000 0.258 158 E C -0.467 175.886 176.600 -0.412 0.000 1.115 158 E CA -0.468 55.797 56.400 -0.224 0.000 0.929 158 E CB 0.895 30.396 29.700 -0.332 0.000 1.161 158 E HN 0.181 nan 8.360 nan 0.000 0.453 159 Q N 1.099 120.670 119.800 -0.382 0.000 2.288 159 Q HA 0.180 4.545 4.340 0.042 0.000 0.258 159 Q C -1.576 174.145 176.000 -0.465 0.000 0.957 159 Q CA -0.070 55.567 55.803 -0.277 0.000 0.919 159 Q CB 0.388 29.052 28.738 -0.122 0.000 1.185 159 Q HN 0.390 nan 8.270 nan 0.000 0.408 160 Y N 0.936 121.276 120.300 0.067 0.000 2.524 160 Y HA 0.650 5.225 4.550 0.042 0.000 0.344 160 Y C -0.253 175.719 175.900 0.119 0.000 1.012 160 Y CA -0.985 57.172 58.100 0.094 0.000 1.068 160 Y CB 2.185 40.708 38.460 0.104 0.000 1.249 160 Y HN 0.669 nan 8.280 nan 0.000 0.468 161 A N 2.244 125.260 122.820 0.327 0.000 2.287 161 A HA 0.511 4.856 4.320 0.042 0.000 0.317 161 A C -1.673 176.126 177.584 0.358 0.000 1.220 161 A CA -0.558 51.652 52.037 0.288 0.000 0.835 161 A CB 0.233 19.355 19.000 0.203 0.000 1.180 161 A HN 0.860 nan 8.150 nan 0.000 0.500 162 W N 2.071 123.473 121.300 0.170 0.000 2.512 162 W HA 0.653 5.339 4.660 0.043 0.000 0.335 162 W C -0.169 176.478 176.519 0.213 0.000 1.088 162 W CA -0.183 57.272 57.345 0.183 0.000 1.236 162 W CB 0.956 30.471 29.460 0.092 0.000 1.307 162 W HN 0.748 nan 8.180 nan 0.000 0.567 163 E N 3.279 123.316 120.200 -0.271 0.000 2.372 163 E HA 0.473 4.848 4.350 0.042 0.000 0.279 163 E C -1.808 174.442 176.600 -0.583 0.000 0.946 163 E CA -0.650 55.620 56.400 -0.217 0.000 0.769 163 E CB 2.143 31.838 29.700 -0.008 0.000 1.230 163 E HN 0.259 nan 8.360 nan 0.000 0.442 164 S N 1.281 116.833 115.700 -0.246 0.000 2.543 164 S HA 0.331 4.827 4.470 0.042 0.000 0.273 164 S C -0.929 173.848 174.600 0.295 0.000 1.152 164 S CA -0.521 57.682 58.200 0.006 0.000 0.910 164 S CB 1.643 64.934 63.200 0.152 0.000 1.105 164 S HN 0.339 nan 8.310 nan 0.000 0.465 165 S N 2.739 118.569 115.700 0.216 0.000 2.574 165 S HA 0.624 5.119 4.470 0.042 0.000 0.242 165 S C 0.842 175.549 174.600 0.179 0.000 0.982 165 S CA 0.262 58.609 58.200 0.244 0.000 0.977 165 S CB -0.278 62.998 63.200 0.127 0.000 0.814 165 S HN 1.550 nan 8.310 nan 0.000 0.464 166 A N 1.203 124.107 122.820 0.140 0.000 5.691 166 A HA 0.111 4.456 4.320 0.042 0.000 0.271 166 A C 1.382 179.034 177.584 0.113 0.000 2.133 166 A CA 0.515 52.569 52.037 0.028 0.000 0.713 166 A CB -1.866 17.019 19.000 -0.191 0.000 1.115 166 A HN 1.771 nan 8.150 nan 0.000 0.356 167 G N -1.916 106.918 108.800 0.056 0.000 2.168 167 G HA2 0.330 4.316 3.960 0.042 0.000 0.257 167 G HA3 0.330 4.316 3.960 0.042 0.000 0.257 167 G C 1.395 176.361 174.900 0.109 0.000 0.997 167 G CA 1.076 46.215 45.100 0.064 0.000 0.708 167 G HN 3.186 nan 8.290 nan 0.000 0.520 168 G N -2.154 106.773 108.800 0.211 0.000 2.195 168 G HA2 0.170 4.156 3.960 0.042 0.000 0.246 168 G HA3 0.170 4.156 3.960 0.042 0.000 0.246 168 G C 0.601 175.706 174.900 0.341 0.000 0.984 168 G CA 1.421 46.702 45.100 0.301 0.000 0.633 168 G HN 2.579 nan 8.290 nan 0.000 0.525 169 S N -0.517 115.325 115.700 0.237 0.000 2.627 169 S HA 0.934 5.429 4.470 0.042 0.000 0.283 169 S C -0.636 173.900 174.600 -0.107 0.000 1.127 169 S CA -0.228 57.937 58.200 -0.058 0.000 0.863 169 S CB 2.624 65.756 63.200 -0.113 0.000 1.121 169 S HN 1.705 nan 8.310 nan 0.000 0.479 170 F N -1.059 118.616 119.950 -0.458 0.000 2.643 170 F HA 0.881 5.434 4.527 0.044 0.000 0.314 170 F C -0.471 175.145 175.800 -0.305 0.000 1.096 170 F CA -0.712 56.974 58.000 -0.522 0.000 0.953 170 F CB 1.304 39.775 39.000 -0.881 0.000 1.345 170 F HN 0.812 nan 8.300 nan 0.000 0.468 171 T N -0.539 113.916 114.554 -0.164 0.000 2.932 171 T HA 0.859 5.234 4.350 0.042 0.000 0.289 171 T C -1.289 173.475 174.700 0.108 0.000 1.039 171 T CA -0.837 61.231 62.100 -0.054 0.000 1.024 171 T CB 1.775 70.602 68.868 -0.069 0.000 1.090 171 T HN 0.767 nan 8.240 nan 0.000 0.496 172 V N 1.808 121.862 119.914 0.235 0.000 2.841 172 V HA 0.830 4.975 4.120 0.042 0.000 0.310 172 V C -0.455 175.784 176.094 0.241 0.000 1.090 172 V CA -1.067 61.403 62.300 0.284 0.000 0.930 172 V CB 1.978 33.994 31.823 0.322 0.000 1.014 172 V HN 1.238 nan 8.190 nan 0.000 0.425 173 R N 0.690 121.350 120.500 0.267 0.000 2.710 173 R HA 0.630 4.996 4.340 0.042 0.000 0.270 173 R C -0.696 175.790 176.300 0.311 0.000 1.021 173 R CA -0.663 55.579 56.100 0.237 0.000 0.889 173 R CB 1.725 32.108 30.300 0.138 0.000 1.243 173 R HN 0.662 nan 8.270 nan 0.000 0.464 174 T N -0.862 113.828 114.554 0.227 0.000 2.916 174 T HA 0.082 4.457 4.350 0.042 0.000 0.303 174 T C -0.101 174.618 174.700 0.033 0.000 1.025 174 T CA -0.386 61.753 62.100 0.065 0.000 1.142 174 T CB 0.870 69.731 68.868 -0.012 0.000 0.947 174 T HN 0.572 nan 8.240 nan 0.000 0.544 175 D N 1.504 121.888 120.400 -0.027 0.000 2.225 175 D HA 0.314 4.979 4.640 0.042 0.000 0.248 175 D C 1.155 177.448 176.300 -0.011 0.000 1.096 175 D CA -0.496 53.512 54.000 0.013 0.000 0.863 175 D CB 1.192 42.010 40.800 0.030 0.000 1.156 175 D HN 0.689 nan 8.370 nan 0.000 0.450 176 T N 0.327 114.887 114.554 0.009 0.000 3.054 176 T HA 0.361 4.736 4.350 0.042 0.000 0.255 176 T C 1.197 175.903 174.700 0.010 0.000 1.035 176 T CA -0.265 61.837 62.100 0.004 0.000 0.941 176 T CB 0.164 69.036 68.868 0.008 0.000 1.026 176 T HN 0.310 nan 8.240 nan 0.000 0.533 177 G N 2.302 111.113 108.800 0.019 0.000 2.527 177 G HA2 0.286 4.271 3.960 0.042 0.000 0.279 177 G HA3 0.286 4.271 3.960 0.042 0.000 0.279 177 G C -0.103 174.806 174.900 0.015 0.000 1.374 177 G CA -0.783 44.330 45.100 0.022 0.000 1.053 177 G HN 0.740 nan 8.290 nan 0.000 0.539 178 E N 0.260 120.471 120.200 0.018 0.000 2.417 178 E HA 0.206 4.581 4.350 0.042 0.000 0.261 178 E C -2.460 174.146 176.600 0.009 0.000 1.000 178 E CA -1.309 55.100 56.400 0.015 0.000 0.919 178 E CB 0.219 29.931 29.700 0.020 0.000 0.955 178 E HN 0.039 nan 8.360 nan 0.000 0.455 179 P HA -0.094 nan 4.420 nan 0.000 0.265 179 P C 0.052 177.354 177.300 0.002 0.000 1.193 179 P CA 0.314 63.412 63.100 -0.003 0.000 0.765 179 P CB 0.438 32.135 31.700 -0.005 0.000 0.823 180 M N 1.050 120.648 119.600 -0.003 0.000 2.333 180 M HA 0.307 4.812 4.480 0.042 0.000 0.257 180 M C 1.090 177.385 176.300 -0.008 0.000 1.078 180 M CA 0.709 56.009 55.300 -0.000 0.000 1.005 180 M CB 0.084 32.683 32.600 -0.001 0.000 1.444 180 M HN 0.483 nan 8.290 nan 0.000 0.496 181 G N 2.311 111.104 108.800 -0.013 0.000 5.045 181 G HA2 -0.301 3.684 3.960 0.042 0.000 0.229 181 G HA3 -0.301 3.684 3.960 0.042 0.000 0.229 181 G C 0.170 175.050 174.900 -0.034 0.000 1.440 181 G CA 0.366 45.454 45.100 -0.019 0.000 0.936 181 G HN 0.684 nan 8.290 nan 0.000 0.690 182 R N 0.056 120.529 120.500 -0.046 0.000 2.633 182 R HA 0.549 4.914 4.340 0.042 0.000 0.255 182 R C 0.032 176.286 176.300 -0.077 0.000 1.106 182 R CA 0.723 56.784 56.100 -0.064 0.000 0.959 182 R CB 0.768 31.013 30.300 -0.092 0.000 1.259 182 R HN 2.342 nan 8.270 nan 0.000 0.453 183 G N 0.919 109.678 108.800 -0.067 0.000 2.270 183 G HA2 0.044 4.029 3.960 0.042 0.000 0.268 183 G HA3 0.044 4.029 3.960 0.042 0.000 0.268 183 G C -1.534 173.335 174.900 -0.051 0.000 1.312 183 G CA -0.362 44.690 45.100 -0.081 0.000 1.050 183 G HN 0.577 nan 8.290 nan 0.000 0.474 184 T N 0.822 115.339 114.554 -0.062 0.000 2.952 184 T HA 0.636 5.012 4.350 0.042 0.000 0.305 184 T C -0.802 173.877 174.700 -0.036 0.000 1.064 184 T CA -0.645 61.429 62.100 -0.044 0.000 1.008 184 T CB 1.967 70.794 68.868 -0.069 0.000 1.078 184 T HN 0.581 nan 8.240 nan 0.000 0.459 185 K N 2.072 122.467 120.400 -0.009 0.000 2.323 185 K HA 0.642 4.988 4.320 0.042 0.000 0.259 185 K C -1.082 175.531 176.600 0.022 0.000 0.947 185 K CA -0.743 55.541 56.287 -0.006 0.000 0.819 185 K CB 2.052 34.551 32.500 -0.002 0.000 1.109 185 K HN 0.298 nan 8.250 nan 0.000 0.429 186 V N 5.772 125.697 119.914 0.018 0.000 2.328 186 V HA 0.336 4.481 4.120 0.042 0.000 0.278 186 V C -0.096 176.003 176.094 0.009 0.000 1.021 186 V CA -0.669 61.664 62.300 0.055 0.000 0.838 186 V CB 0.736 32.605 31.823 0.076 0.000 0.999 186 V HN 0.634 nan 8.190 nan 0.000 0.447 187 I N 6.232 126.809 120.570 0.011 0.000 2.312 187 I HA 0.363 4.558 4.170 0.042 0.000 0.290 187 I C -0.319 175.700 176.117 -0.163 0.000 1.008 187 I CA -0.279 60.961 61.300 -0.100 0.000 1.226 187 I CB 1.194 39.125 38.000 -0.114 0.000 1.371 187 I HN 0.360 nan 8.210 nan 0.000 0.468 188 L N 6.471 127.571 121.223 -0.206 0.000 2.255 188 L HA 0.321 4.687 4.340 0.042 0.000 0.289 188 L C 0.058 176.783 176.870 -0.243 0.000 1.046 188 L CA -0.552 54.161 54.840 -0.212 0.000 0.816 188 L CB 0.152 42.070 42.059 -0.235 0.000 1.197 188 L HN 0.516 nan 8.230 nan 0.000 0.427 189 H N 5.578 124.608 119.070 -0.066 0.000 3.004 189 H HA 0.236 4.817 4.556 0.042 0.000 0.267 189 H C -0.031 175.262 175.328 -0.058 0.000 1.165 189 H CA -0.304 55.724 56.048 -0.034 0.000 1.450 189 H CB 0.602 30.365 29.762 0.001 0.000 1.488 189 H HN 0.431 nan 8.280 nan 0.000 0.478 190 L N 3.037 124.266 121.223 0.010 0.000 2.439 190 L HA 0.097 4.462 4.340 0.042 0.000 0.269 190 L C 0.975 177.854 176.870 0.015 0.000 1.179 190 L CA -0.198 54.627 54.840 -0.025 0.000 0.828 190 L CB 0.636 42.686 42.059 -0.014 0.000 1.106 190 L HN 0.376 nan 8.230 nan 0.000 0.467 191 K N 1.579 121.980 120.400 0.002 0.000 2.436 191 K HA -0.083 4.263 4.320 0.042 0.000 0.275 191 K C 0.992 177.612 176.600 0.033 0.000 0.999 191 K CA 0.082 56.385 56.287 0.026 0.000 0.980 191 K CB 0.654 33.170 32.500 0.027 0.000 0.919 191 K HN 0.553 nan 8.250 nan 0.000 0.484 192 E N 2.044 122.266 120.200 0.036 0.000 2.136 192 E HA -0.282 4.094 4.350 0.042 0.000 0.202 192 E C 0.807 177.426 176.600 0.031 0.000 1.019 192 E CA 2.218 58.637 56.400 0.032 0.000 0.819 192 E CB 0.099 29.818 29.700 0.031 0.000 0.739 192 E HN 0.661 nan 8.360 nan 0.000 0.458 193 D N -0.798 119.623 120.400 0.035 0.000 2.319 193 D HA -0.067 4.599 4.640 0.042 0.000 0.230 193 D C 0.487 176.811 176.300 0.040 0.000 1.094 193 D CA 0.148 54.168 54.000 0.034 0.000 0.856 193 D CB 0.246 41.070 40.800 0.040 0.000 0.915 193 D HN 0.154 nan 8.370 nan 0.000 0.517 194 Q N 0.056 119.888 119.800 0.053 0.000 2.157 194 Q HA 0.098 4.463 4.340 0.042 0.000 0.229 194 Q C 1.014 177.067 176.000 0.089 0.000 0.827 194 Q CA 0.195 56.063 55.803 0.108 0.000 1.055 194 Q CB 0.598 29.420 28.738 0.141 0.000 1.157 194 Q HN 0.460 nan 8.270 nan 0.000 0.482 195 T N -2.611 111.955 114.554 0.020 0.000 3.163 195 T HA -0.101 4.274 4.350 0.042 0.000 0.260 195 T C 1.449 176.121 174.700 -0.047 0.000 1.156 195 T CA 0.801 62.906 62.100 0.009 0.000 1.072 195 T CB 0.013 68.884 68.868 0.006 0.000 0.937 195 T HN 0.492 nan 8.240 nan 0.000 0.528 196 E N 0.507 120.612 120.200 -0.159 0.000 2.204 196 E HA -0.226 4.149 4.350 0.042 0.000 0.195 196 E C 0.958 177.372 176.600 -0.309 0.000 0.990 196 E CA 0.978 57.209 56.400 -0.280 0.000 0.821 196 E CB -0.757 28.682 29.700 -0.434 0.000 0.750 196 E HN 0.646 nan 8.360 nan 0.000 0.477 197 Y N 0.824 121.161 120.300 0.061 0.000 2.632 197 Y HA 0.112 4.686 4.550 0.040 0.000 0.301 197 Y C 1.648 177.595 175.900 0.078 0.000 1.172 197 Y CA 0.424 58.589 58.100 0.108 0.000 1.328 197 Y CB -0.030 38.534 38.460 0.172 0.000 1.016 197 Y HN 0.058 nan 8.280 nan 0.000 0.529 198 L N -0.711 120.578 121.223 0.110 0.000 2.585 198 L HA 0.108 4.473 4.340 0.042 0.000 0.226 198 L C 0.422 177.323 176.870 0.052 0.000 1.113 198 L CA 0.195 55.082 54.840 0.077 0.000 0.876 198 L CB 0.045 42.133 42.059 0.048 0.000 1.072 198 L HN 0.059 nan 8.230 nan 0.000 0.468 199 E N 0.703 120.919 120.200 0.027 0.000 2.313 199 E HA -0.027 4.349 4.350 0.042 0.000 0.276 199 E C 0.629 177.247 176.600 0.030 0.000 1.031 199 E CA -0.129 56.279 56.400 0.013 0.000 0.857 199 E CB 1.429 31.117 29.700 -0.021 0.000 1.040 199 E HN 0.109 nan 8.360 nan 0.000 0.408 200 E N 4.298 124.516 120.200 0.030 0.000 2.058 200 E HA -0.266 4.109 4.350 0.042 0.000 0.194 200 E C 1.889 178.504 176.600 0.025 0.000 0.997 200 E CA 1.390 57.811 56.400 0.035 0.000 0.801 200 E CB 0.137 29.855 29.700 0.030 0.000 0.746 200 E HN 0.513 nan 8.360 nan 0.000 0.450 201 R N 0.153 120.659 120.500 0.011 0.000 2.115 201 R HA -0.124 4.241 4.340 0.042 0.000 0.230 201 R C 2.308 178.610 176.300 0.003 0.000 1.111 201 R CA 1.416 57.517 56.100 0.002 0.000 0.976 201 R CB -0.398 29.898 30.300 -0.007 0.000 0.870 201 R HN -0.012 nan 8.270 nan 0.000 0.445 202 R N 1.271 121.773 120.500 0.004 0.000 2.073 202 R HA 0.051 4.417 4.340 0.042 0.000 0.229 202 R C 2.180 178.517 176.300 0.062 0.000 1.120 202 R CA 1.171 57.276 56.100 0.008 0.000 0.967 202 R CB -0.320 29.950 30.300 -0.050 0.000 0.862 202 R HN 0.211 nan 8.270 nan 0.000 0.436 203 I N 1.200 121.818 120.570 0.080 0.000 2.226 203 I HA -0.241 3.954 4.170 0.042 0.000 0.245 203 I C 1.941 178.085 176.117 0.044 0.000 1.100 203 I CA 1.520 62.875 61.300 0.091 0.000 1.374 203 I CB -0.934 37.127 38.000 0.102 0.000 1.057 203 I HN 0.247 nan 8.210 nan 0.000 0.413 204 K N 0.471 120.887 120.400 0.026 0.000 2.026 204 K HA -0.231 4.115 4.320 0.042 0.000 0.208 204 K C 2.038 178.628 176.600 -0.016 0.000 1.048 204 K CA 1.501 57.790 56.287 0.004 0.000 0.929 204 K CB -0.199 32.300 32.500 -0.001 0.000 0.713 204 K HN 0.358 nan 8.250 nan 0.000 0.439 205 E N 1.117 121.310 120.200 -0.012 0.000 2.070 205 E HA -0.227 4.148 4.350 0.042 0.000 0.197 205 E C 1.982 178.552 176.600 -0.050 0.000 1.004 205 E CA 1.359 57.740 56.400 -0.031 0.000 0.805 205 E CB -0.069 29.620 29.700 -0.018 0.000 0.744 205 E HN 0.253 nan 8.360 nan 0.000 0.451 206 I N 0.353 120.918 120.570 -0.009 0.000 2.202 206 I HA -0.238 3.958 4.170 0.042 0.000 0.242 206 I C 2.472 178.570 176.117 -0.032 0.000 1.091 206 I CA 0.602 61.902 61.300 0.000 0.000 1.368 206 I CB -0.168 37.873 38.000 0.068 0.000 1.058 206 I HN 0.055 nan 8.210 nan 0.000 0.410 207 V N 1.000 120.896 119.914 -0.030 0.000 2.287 207 V HA -0.352 3.794 4.120 0.042 0.000 0.248 207 V C 2.535 178.576 176.094 -0.087 0.000 1.053 207 V CA 2.090 64.364 62.300 -0.043 0.000 1.027 207 V CB -0.689 31.117 31.823 -0.028 0.000 0.646 207 V HN 0.396 nan 8.190 nan 0.000 0.447 208 K N -0.028 120.312 120.400 -0.101 0.000 2.063 208 K HA -0.250 4.095 4.320 0.042 0.000 0.208 208 K C 2.312 178.799 176.600 -0.187 0.000 1.048 208 K CA 1.877 58.078 56.287 -0.142 0.000 0.928 208 K CB -0.157 32.276 32.500 -0.111 0.000 0.713 208 K HN 0.385 nan 8.250 nan 0.000 0.442 209 K N -0.800 119.469 120.400 -0.218 0.000 2.031 209 K HA -0.144 4.201 4.320 0.042 0.000 0.205 209 K C 1.266 177.655 176.600 -0.352 0.000 1.049 209 K CA 1.754 57.833 56.287 -0.347 0.000 0.939 209 K CB 0.050 32.227 32.500 -0.538 0.000 0.717 209 K HN 0.365 nan 8.250 nan 0.000 0.438 210 H N -2.199 116.828 119.070 -0.072 0.000 2.885 210 H HA 0.242 4.815 4.556 0.028 0.000 0.260 210 H C 0.208 175.499 175.328 -0.061 0.000 0.985 210 H CA -0.002 56.011 56.048 -0.058 0.000 1.210 210 H CB 1.197 30.918 29.762 -0.068 0.000 1.466 210 H HN -0.013 nan 8.280 nan 0.000 0.493 211 S N 0.882 116.586 115.700 0.007 0.000 3.021 211 S HA -0.038 4.457 4.470 0.042 0.000 0.252 211 S C 1.430 175.976 174.600 -0.090 0.000 0.996 211 S CA -0.344 57.849 58.200 -0.012 0.000 1.084 211 S CB 0.589 63.786 63.200 -0.005 0.000 1.021 211 S HN 0.416 nan 8.310 nan 0.000 0.566 212 Q N 0.242 119.895 119.800 -0.245 0.000 2.451 212 Q HA 0.108 4.474 4.340 0.042 0.000 0.206 212 Q C 0.039 175.718 176.000 -0.536 0.000 0.947 212 Q CA 1.021 56.565 55.803 -0.432 0.000 0.937 212 Q CB -0.435 27.918 28.738 -0.642 0.000 1.025 212 Q HN 0.531 nan 8.270 nan 0.000 0.511 213 F N 0.942 120.893 119.950 0.002 0.000 2.639 213 F HA 0.355 4.900 4.527 0.030 0.000 0.302 213 F C 0.578 176.374 175.800 -0.007 0.000 1.097 213 F CA -1.377 56.619 58.000 -0.006 0.000 1.294 213 F CB 0.378 39.372 39.000 -0.010 0.000 1.027 213 F HN -0.104 nan 8.300 nan 0.000 0.550 214 I N 0.877 121.521 120.570 0.124 0.000 2.683 214 I HA -0.014 4.181 4.170 0.042 0.000 0.286 214 I C 1.559 177.710 176.117 0.055 0.000 1.175 214 I CA 0.453 61.818 61.300 0.108 0.000 1.429 214 I CB 0.237 38.304 38.000 0.113 0.000 1.371 214 I HN 0.248 nan 8.210 nan 0.000 0.569 215 G N 6.788 115.557 108.800 -0.051 0.000 3.474 215 G HA2 0.156 4.142 3.960 0.042 0.000 0.269 215 G HA3 0.156 4.142 3.960 0.042 0.000 0.269 215 G C -0.293 174.249 174.900 -0.597 0.000 1.339 215 G CA 0.072 45.005 45.100 -0.278 0.000 1.258 215 G HN 0.510 nan 8.290 nan 0.000 0.560 216 Y N -1.152 119.177 120.300 0.049 0.000 2.534 216 Y HA 0.411 4.986 4.550 0.041 0.000 0.345 216 Y C -2.292 173.646 175.900 0.063 0.000 1.031 216 Y CA -2.698 55.435 58.100 0.055 0.000 1.022 216 Y CB 1.904 40.394 38.460 0.049 0.000 1.292 216 Y HN -0.079 nan 8.280 nan 0.000 0.459 217 P HA 0.204 nan 4.420 nan 0.000 0.267 217 P C -0.744 176.656 177.300 0.166 0.000 1.205 217 P CA 0.408 63.598 63.100 0.151 0.000 0.765 217 P CB 0.490 32.269 31.700 0.131 0.000 0.828 218 I N 2.636 123.275 120.570 0.116 0.000 2.355 218 I HA 0.203 4.398 4.170 0.042 0.000 0.288 218 I C 0.088 176.266 176.117 0.101 0.000 0.999 218 I CA -0.286 61.080 61.300 0.110 0.000 1.163 218 I CB 1.400 39.447 38.000 0.078 0.000 1.316 218 I HN 0.146 nan 8.210 nan 0.000 0.454 219 T N 7.133 121.771 114.554 0.140 0.000 2.743 219 T HA 0.322 4.698 4.350 0.042 0.000 0.292 219 T C -0.314 174.539 174.700 0.255 0.000 0.972 219 T CA -0.363 61.840 62.100 0.171 0.000 0.967 219 T CB 1.171 70.153 68.868 0.189 0.000 0.926 219 T HN 0.223 nan 8.240 nan 0.000 0.459 220 L N 5.640 126.973 121.223 0.184 0.000 2.295 220 L HA 0.478 4.843 4.340 0.042 0.000 0.288 220 L C -0.862 176.172 176.870 0.272 0.000 1.079 220 L CA -0.481 54.478 54.840 0.198 0.000 0.830 220 L CB -0.770 41.353 42.059 0.106 0.000 1.200 220 L HN 0.398 nan 8.230 nan 0.000 0.438 221 F N 4.384 124.340 119.950 0.010 0.000 2.450 221 F HA 0.376 4.928 4.527 0.042 0.000 0.339 221 F C 0.733 176.538 175.800 0.010 0.000 1.146 221 F CA -0.151 57.853 58.000 0.007 0.000 1.267 221 F CB 0.773 39.779 39.000 0.010 0.000 1.178 221 F HN 0.396 nan 8.300 nan 0.000 0.585 222 V N -0.957 119.047 119.914 0.150 0.000 3.096 222 V HA 0.596 4.741 4.120 0.042 0.000 0.319 222 V C -0.403 175.746 176.094 0.091 0.000 1.103 222 V CA -1.117 61.239 62.300 0.093 0.000 1.016 222 V CB 1.733 33.579 31.823 0.038 0.000 1.090 222 V HN 0.668 nan 8.190 nan 0.000 0.449 223 E N 0.961 121.201 120.200 0.066 0.000 2.242 223 E HA 0.755 5.130 4.350 0.042 0.000 0.275 223 E C -0.107 176.517 176.600 0.039 0.000 1.002 223 E CA -0.197 56.238 56.400 0.059 0.000 0.841 223 E CB 1.805 31.536 29.700 0.051 0.000 1.109 223 E HN 1.030 nan 8.360 nan 0.000 0.394 224 K N 0.000 120.422 120.400 0.037 0.000 2.780 224 K HA 0.000 4.345 4.320 0.042 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543