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 2qg0_1_B 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 PITLFVE 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 0.000 176.077 176.094 -0.028 0.000 1.182 17 V CA 0.000 62.314 62.300 0.024 0.000 1.235 17 V CB 0.000 31.828 31.823 0.008 0.000 1.184 18 E N 1.906 122.097 120.200 -0.013 0.000 2.191 18 E HA 0.653 4.996 4.350 -0.011 0.000 0.278 18 E C -0.659 175.766 176.600 -0.292 0.000 0.972 18 E CA -0.556 55.727 56.400 -0.194 0.000 0.804 18 E CB 2.082 31.672 29.700 -0.184 0.000 1.110 18 E HN 0.650 nan 8.360 nan 0.000 0.394 19 T N 3.327 117.577 114.554 -0.507 0.000 2.779 19 T HA 0.467 4.810 4.350 -0.011 0.000 0.280 19 T C -0.843 173.397 174.700 -0.768 0.000 0.987 19 T CA -0.504 61.317 62.100 -0.465 0.000 0.966 19 T CB 0.201 68.888 68.868 -0.301 0.000 0.933 19 T HN 0.196 nan 8.240 nan 0.000 0.442 20 F N 1.060 120.581 119.950 -0.714 0.000 2.598 20 F HA 0.755 5.276 4.527 -0.011 0.000 0.327 20 F C 0.381 175.678 175.800 -0.839 0.000 1.057 20 F CA -1.419 56.086 58.000 -0.826 0.000 0.957 20 F CB 1.290 39.567 39.000 -1.206 0.000 1.278 20 F HN 0.571 nan 8.300 nan 0.000 0.484 21 A N 1.389 124.041 122.820 -0.280 0.000 2.305 21 A HA 0.688 5.001 4.320 -0.011 0.000 0.322 21 A C -0.971 176.632 177.584 0.031 0.000 1.187 21 A CA -0.460 51.501 52.037 -0.127 0.000 0.825 21 A CB 0.059 19.046 19.000 -0.023 0.000 1.164 21 A HN 0.525 nan 8.150 nan 0.000 0.498 22 F N 0.710 120.788 119.950 0.213 0.000 2.490 22 F HA 0.158 4.680 4.527 -0.008 0.000 0.336 22 F C 1.375 177.281 175.800 0.177 0.000 1.178 22 F CA 0.808 59.003 58.000 0.324 0.000 1.301 22 F CB 0.685 39.839 39.000 0.255 0.000 1.175 22 F HN 0.674 nan 8.300 nan 0.000 0.593 23 Q N 1.393 121.426 119.800 0.388 0.000 2.364 23 Q HA 0.224 4.558 4.340 -0.011 0.000 0.267 23 Q C 1.034 177.130 176.000 0.160 0.000 0.999 23 Q CA 0.101 56.031 55.803 0.212 0.000 0.886 23 Q CB 1.278 30.116 28.738 0.167 0.000 1.243 23 Q HN 0.883 nan 8.270 nan 0.000 0.415 24 A N 3.972 126.853 122.820 0.100 0.000 1.915 24 A HA -0.322 3.992 4.320 -0.011 0.000 0.220 24 A C 1.634 179.227 177.584 0.015 0.000 1.198 24 A CA 2.340 54.410 52.037 0.056 0.000 0.647 24 A CB -0.610 18.411 19.000 0.035 0.000 0.825 24 A HN 0.943 nan 8.150 nan 0.000 0.456 25 E N -0.350 119.856 120.200 0.010 0.000 2.110 25 E HA -0.139 4.205 4.350 -0.011 0.000 0.193 25 E C 1.872 178.422 176.600 -0.083 0.000 0.988 25 E CA 1.174 57.556 56.400 -0.028 0.000 0.804 25 E CB -0.215 29.480 29.700 -0.008 0.000 0.745 25 E HN 0.595 nan 8.360 nan 0.000 0.458 26 I N 0.562 121.088 120.570 -0.074 0.000 2.315 26 I HA -0.170 3.994 4.170 -0.011 0.000 0.248 26 I C 2.200 178.093 176.117 -0.373 0.000 1.117 26 I CA 1.190 62.346 61.300 -0.240 0.000 1.404 26 I CB -1.358 36.586 38.000 -0.094 0.000 1.071 26 I HN 0.065 nan 8.210 nan 0.000 0.419 27 A N 0.382 123.084 122.820 -0.197 0.000 1.902 27 A HA -0.225 4.089 4.320 -0.011 0.000 0.217 27 A C 2.249 179.715 177.584 -0.198 0.000 1.181 27 A CA 1.337 53.247 52.037 -0.211 0.000 0.623 27 A CB -0.585 18.408 19.000 -0.012 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 Q N -1.062 118.653 119.800 -0.142 0.000 2.124 28 Q HA -0.146 4.188 4.340 -0.011 0.000 0.202 28 Q C 2.069 177.970 176.000 -0.166 0.000 0.977 28 Q CA 1.390 57.118 55.803 -0.126 0.000 0.850 28 Q CB -0.346 28.336 28.738 -0.094 0.000 0.901 28 Q HN 0.582 nan 8.270 nan 0.000 0.429 29 L N 0.332 121.428 121.223 -0.213 0.000 2.027 29 L HA -0.131 4.202 4.340 -0.011 0.000 0.206 29 L C 2.012 178.743 176.870 -0.232 0.000 1.074 29 L CA 1.807 56.517 54.840 -0.216 0.000 0.745 29 L CB -0.422 41.488 42.059 -0.249 0.000 0.898 29 L HN 0.226 nan 8.230 nan 0.000 0.433 30 M N -1.345 118.038 119.600 -0.363 0.000 2.213 30 M HA -0.182 4.292 4.480 -0.011 0.000 0.263 30 M C 2.443 178.623 176.300 -0.200 0.000 1.062 30 M CA 1.736 56.836 55.300 -0.335 0.000 1.105 30 M CB -0.424 31.838 32.600 -0.563 0.000 1.385 30 M HN 0.415 nan 8.290 nan 0.000 0.417 31 S N 0.723 116.317 115.700 -0.176 0.000 2.368 31 S HA -0.048 4.416 4.470 -0.011 0.000 0.224 31 S C 1.796 176.353 174.600 -0.072 0.000 1.029 31 S CA 0.996 59.133 58.200 -0.104 0.000 0.988 31 S CB -0.173 62.972 63.200 -0.091 0.000 0.838 31 S HN 0.406 nan 8.310 nan 0.000 0.462 32 L N 0.872 122.039 121.223 -0.093 0.000 2.083 32 L HA -0.075 4.259 4.340 -0.011 0.000 0.209 32 L C 2.283 179.125 176.870 -0.048 0.000 1.083 32 L CA 1.204 55.992 54.840 -0.086 0.000 0.752 32 L CB -0.457 41.514 42.059 -0.145 0.000 0.899 32 L HN 0.375 nan 8.230 nan 0.000 0.433 33 I N -0.443 120.110 120.570 -0.029 0.000 2.315 33 I HA -0.305 3.859 4.170 -0.011 0.000 0.248 33 I C 2.432 178.584 176.117 0.059 0.000 1.117 33 I CA 1.324 62.643 61.300 0.031 0.000 1.404 33 I CB -0.099 37.950 38.000 0.083 0.000 1.071 33 I HN 0.251 nan 8.210 nan 0.000 0.419 34 I N 0.792 121.387 120.570 0.043 0.000 2.353 34 I HA -0.215 3.949 4.170 -0.011 0.000 0.248 34 I C 1.747 177.905 176.117 0.069 0.000 1.119 34 I CA 1.560 62.901 61.300 0.067 0.000 1.417 34 I CB -0.117 37.911 38.000 0.048 0.000 1.078 34 I HN 0.296 nan 8.210 nan 0.000 0.421 35 N N 0.235 118.965 118.700 0.049 0.000 2.356 35 N HA 0.002 4.736 4.740 -0.011 0.000 0.178 35 N C 0.740 176.309 175.510 0.098 0.000 1.075 35 N CA 0.239 53.328 53.050 0.065 0.000 0.889 35 N CB 0.061 38.567 38.487 0.032 0.000 0.999 35 N HN 0.227 nan 8.380 nan 0.000 0.464 36 T N 0.663 115.268 114.554 0.085 0.000 2.901 36 T HA 0.108 4.451 4.350 -0.011 0.000 0.301 36 T C -0.547 174.286 174.700 0.222 0.000 1.012 36 T CA -0.378 61.793 62.100 0.118 0.000 1.135 36 T CB 0.010 68.906 68.868 0.047 0.000 0.936 36 T HN -0.080 nan 8.240 nan 0.000 0.539 37 F N 6.285 126.284 119.950 0.082 0.000 2.466 37 F HA 0.433 4.974 4.527 0.024 0.000 0.363 37 F C -0.744 175.170 175.800 0.191 0.000 1.109 37 F CA -0.780 57.283 58.000 0.105 0.000 1.161 37 F CB -0.063 38.978 39.000 0.068 0.000 1.117 37 F HN 0.586 nan 8.300 nan 0.000 0.539 38 Y N 4.482 124.618 120.300 -0.274 0.000 2.287 38 Y HA 0.199 4.786 4.550 0.062 0.000 0.325 38 Y C 0.522 176.275 175.900 -0.245 0.000 1.139 38 Y CA -0.760 57.233 58.100 -0.178 0.000 1.167 38 Y CB 1.164 39.597 38.460 -0.045 0.000 1.158 38 Y HN 0.513 nan 8.280 nan 0.000 0.434 39 S N 2.212 117.561 115.700 -0.584 0.000 2.436 39 S HA -0.096 4.367 4.470 -0.011 0.000 0.228 39 S C 0.919 175.279 174.600 -0.399 0.000 1.014 39 S CA 1.069 58.999 58.200 -0.450 0.000 0.950 39 S CB -0.205 62.794 63.200 -0.336 0.000 0.784 39 S HN 0.631 nan 8.310 nan 0.000 0.504 40 N N 2.130 120.403 118.700 -0.712 0.000 3.210 40 N HA 0.168 4.902 4.740 -0.011 0.000 0.314 40 N C 0.660 176.084 175.510 -0.144 0.000 1.291 40 N CA -0.072 52.730 53.050 -0.412 0.000 1.202 40 N CB -0.306 37.922 38.487 -0.431 0.000 1.475 40 N HN 0.455 nan 8.380 nan 0.000 0.554 41 K N 0.019 120.419 120.400 -0.000 0.000 2.283 41 K HA -0.149 4.165 4.320 -0.011 0.000 0.202 41 K C 1.379 178.097 176.600 0.196 0.000 1.048 41 K CA 0.950 57.329 56.287 0.154 0.000 0.948 41 K CB 0.127 32.713 32.500 0.144 0.000 0.742 41 K HN 0.616 nan 8.250 nan 0.000 0.458 42 E N 1.743 122.056 120.200 0.188 0.000 2.333 42 E HA -0.215 4.129 4.350 -0.011 0.000 0.200 42 E C 1.689 178.193 176.600 -0.161 0.000 1.010 42 E CA 1.218 57.678 56.400 0.099 0.000 0.841 42 E CB -0.702 29.144 29.700 0.243 0.000 0.757 42 E HN 0.443 nan 8.360 nan 0.000 0.508 43 I N 0.104 120.604 120.570 -0.118 0.000 2.916 43 I HA -0.114 4.050 4.170 -0.011 0.000 0.267 43 I C 2.188 178.152 176.117 -0.255 0.000 1.263 43 I CA 0.627 61.758 61.300 -0.281 0.000 1.471 43 I CB -1.133 36.771 38.000 -0.161 0.000 1.089 43 I HN 0.184 nan 8.210 nan 0.000 0.468 44 F N 0.639 120.483 119.950 -0.177 0.000 2.161 44 F HA -0.135 4.372 4.527 -0.033 0.000 0.300 44 F C 2.043 177.734 175.800 -0.183 0.000 1.089 44 F CA 1.485 59.373 58.000 -0.187 0.000 1.282 44 F CB -1.096 37.760 39.000 -0.240 0.000 1.010 44 F HN 0.159 nan 8.300 nan 0.000 0.485 45 L N 0.471 120.734 121.223 -1.600 0.000 2.056 45 L HA -0.143 4.191 4.340 -0.011 0.000 0.207 45 L C 3.005 179.604 176.870 -0.452 0.000 1.078 45 L CA 1.478 55.661 54.840 -1.095 0.000 0.749 45 L CB -0.461 40.943 42.059 -1.091 0.000 0.901 45 L HN 0.264 nan 8.230 nan 0.000 0.433 46 R N -0.366 119.912 120.500 -0.371 0.000 2.081 46 R HA -0.190 4.143 4.340 -0.011 0.000 0.235 46 R C 2.041 178.253 176.300 -0.147 0.000 1.131 46 R CA 1.563 57.544 56.100 -0.197 0.000 0.960 46 R CB -0.061 30.112 30.300 -0.213 0.000 0.856 46 R HN 0.364 nan 8.270 nan 0.000 0.436 47 E N 0.761 120.866 120.200 -0.158 0.000 2.072 47 E HA -0.166 4.178 4.350 -0.011 0.000 0.191 47 E C 2.116 178.676 176.600 -0.067 0.000 0.985 47 E CA 0.988 57.331 56.400 -0.093 0.000 0.801 47 E CB -0.189 29.467 29.700 -0.073 0.000 0.750 47 E HN 0.429 nan 8.360 nan 0.000 0.452 48 L N 0.293 121.469 121.223 -0.078 0.000 2.072 48 L HA -0.060 4.274 4.340 -0.011 0.000 0.205 48 L C 2.545 179.387 176.870 -0.047 0.000 1.079 48 L CA 0.707 55.524 54.840 -0.039 0.000 0.752 48 L CB -0.321 41.726 42.059 -0.020 0.000 0.906 48 L HN 0.067 nan 8.230 nan 0.000 0.436 49 I N -0.693 119.834 120.570 -0.072 0.000 2.394 49 I HA -0.249 3.915 4.170 -0.011 0.000 0.251 49 I C 2.540 178.641 176.117 -0.026 0.000 1.136 49 I CA 0.956 62.227 61.300 -0.050 0.000 1.425 49 I CB -0.108 37.859 38.000 -0.055 0.000 1.079 49 I HN 0.193 nan 8.210 nan 0.000 0.425 50 S N 0.835 116.517 115.700 -0.030 0.000 2.368 50 S HA -0.139 4.325 4.470 -0.011 0.000 0.224 50 S C 1.714 176.302 174.600 -0.020 0.000 1.029 50 S CA 1.235 59.427 58.200 -0.013 0.000 0.988 50 S CB -0.318 62.868 63.200 -0.023 0.000 0.838 50 S HN 0.442 nan 8.310 nan 0.000 0.462 51 N N 1.578 120.260 118.700 -0.031 0.000 2.084 51 N HA 0.007 4.741 4.740 -0.011 0.000 0.190 51 N C 1.877 177.356 175.510 -0.052 0.000 1.030 51 N CA 1.138 54.165 53.050 -0.039 0.000 0.849 51 N CB -0.668 37.800 38.487 -0.031 0.000 1.012 51 N HN 0.211 nan 8.380 nan 0.000 0.423 52 S N -0.051 115.618 115.700 -0.052 0.000 2.370 52 S HA -0.137 4.327 4.470 -0.011 0.000 0.226 52 S C 2.084 176.614 174.600 -0.116 0.000 1.033 52 S CA 1.267 59.421 58.200 -0.078 0.000 1.011 52 S CB -0.464 62.696 63.200 -0.066 0.000 0.852 52 S HN 0.409 nan 8.310 nan 0.000 0.457 53 S N 1.318 116.979 115.700 -0.064 0.000 2.359 53 S HA -0.173 4.291 4.470 -0.011 0.000 0.224 53 S C 1.470 176.048 174.600 -0.037 0.000 1.035 53 S CA 1.568 59.749 58.200 -0.031 0.000 1.018 53 S CB -0.570 62.703 63.200 0.123 0.000 0.876 53 S HN 0.416 nan 8.310 nan 0.000 0.448 54 D N 1.374 121.764 120.400 -0.017 0.000 2.144 54 D HA 0.021 4.654 4.640 -0.011 0.000 0.199 54 D C 2.145 178.420 176.300 -0.042 0.000 0.984 54 D CA 1.263 55.256 54.000 -0.011 0.000 0.834 54 D CB -0.647 40.141 40.800 -0.019 0.000 0.955 54 D HN 0.508 nan 8.370 nan 0.000 0.465 55 A N 0.289 123.063 122.820 -0.077 0.000 2.015 55 A HA -0.051 4.262 4.320 -0.011 0.000 0.219 55 A C 2.296 179.806 177.584 -0.122 0.000 1.163 55 A CA 0.657 52.644 52.037 -0.083 0.000 0.646 55 A CB -0.512 18.435 19.000 -0.088 0.000 0.806 55 A HN 0.189 nan 8.150 nan 0.000 0.448 56 L N -0.850 120.235 121.223 -0.229 0.000 2.095 56 L HA -0.100 4.233 4.340 -0.011 0.000 0.204 56 L C 1.960 178.744 176.870 -0.142 0.000 1.080 56 L CA 0.964 55.587 54.840 -0.362 0.000 0.759 56 L CB -0.498 40.947 42.059 -1.022 0.000 0.914 56 L HN 0.245 nan 8.230 nan 0.000 0.439 57 D N 0.394 120.784 120.400 -0.017 0.000 2.133 57 D HA -0.239 4.395 4.640 -0.011 0.000 0.195 57 D C 2.073 178.440 176.300 0.111 0.000 0.997 57 D CA 1.314 55.394 54.000 0.134 0.000 0.840 57 D CB -0.006 40.859 40.800 0.109 0.000 0.947 57 D HN 0.194 nan 8.370 nan 0.000 0.452 58 K N -0.067 120.371 120.400 0.063 0.000 2.057 58 K HA -0.141 4.173 4.320 -0.011 0.000 0.207 58 K C 2.090 178.741 176.600 0.084 0.000 1.049 58 K CA 0.676 57.020 56.287 0.095 0.000 0.931 58 K CB -0.131 32.397 32.500 0.047 0.000 0.714 58 K HN 0.006 nan 8.250 nan 0.000 0.440 59 I N 1.094 121.673 120.570 0.015 0.000 2.406 59 I HA -0.145 4.018 4.170 -0.011 0.000 0.249 59 I C 2.239 178.364 176.117 0.013 0.000 1.122 59 I CA 1.075 62.363 61.300 -0.020 0.000 1.431 59 I CB -0.230 37.729 38.000 -0.069 0.000 1.087 59 I HN 0.091 nan 8.210 nan 0.000 0.424 60 R N -0.761 119.775 120.500 0.060 0.000 2.073 60 R HA -0.272 4.062 4.340 -0.011 0.000 0.234 60 R C 2.460 178.834 176.300 0.122 0.000 1.134 60 R CA 2.046 58.206 56.100 0.099 0.000 0.952 60 R CB -0.702 29.701 30.300 0.172 0.000 0.850 60 R HN 0.448 nan 8.270 nan 0.000 0.433 61 Y N 1.795 122.107 120.300 0.020 0.000 2.163 61 Y HA -0.125 4.418 4.550 -0.010 0.000 0.288 61 Y C 1.759 177.661 175.900 0.004 0.000 1.136 61 Y CA 1.877 59.985 58.100 0.013 0.000 1.147 61 Y CB -0.217 38.251 38.460 0.013 0.000 0.987 61 Y HN 0.172 nan 8.280 nan 0.000 0.509 62 E N -0.341 119.749 120.200 -0.182 0.000 2.110 62 E HA -0.190 4.153 4.350 -0.011 0.000 0.193 62 E C 2.244 178.727 176.600 -0.195 0.000 0.988 62 E CA 1.570 57.806 56.400 -0.274 0.000 0.804 62 E CB -0.356 29.271 29.700 -0.121 0.000 0.745 62 E HN 0.589 nan 8.360 nan 0.000 0.458 63 S N 0.978 116.613 115.700 -0.107 0.000 2.469 63 S HA -0.081 4.383 4.470 -0.011 0.000 0.238 63 S C 2.020 176.576 174.600 -0.074 0.000 0.998 63 S CA 0.466 58.621 58.200 -0.074 0.000 0.957 63 S CB -0.400 62.778 63.200 -0.038 0.000 0.764 63 S HN 0.166 nan 8.310 nan 0.000 0.514 64 L N 1.695 122.858 121.223 -0.100 0.000 2.027 64 L HA -0.065 4.269 4.340 -0.011 0.000 0.206 64 L C 3.091 179.908 176.870 -0.089 0.000 1.074 64 L CA 1.711 56.507 54.840 -0.073 0.000 0.745 64 L CB -1.216 40.811 42.059 -0.054 0.000 0.898 64 L HN 0.592 nan 8.230 nan 0.000 0.433 65 T N -5.044 109.423 114.554 -0.146 0.000 3.065 65 T HA -0.014 4.330 4.350 -0.011 0.000 0.252 65 T C 0.498 175.147 174.700 -0.086 0.000 1.099 65 T CA 0.075 62.108 62.100 -0.113 0.000 1.063 65 T CB 0.134 68.916 68.868 -0.145 0.000 0.948 65 T HN 0.055 nan 8.240 nan 0.000 0.506 66 D N 1.264 121.611 120.400 -0.089 0.000 2.364 66 D HA 0.348 4.982 4.640 -0.011 0.000 0.251 66 D C -2.410 173.858 176.300 -0.055 0.000 1.282 66 D CA -2.251 51.711 54.000 -0.064 0.000 0.927 66 D CB 1.911 42.672 40.800 -0.064 0.000 1.267 66 D HN -0.111 nan 8.370 nan 0.000 0.531 67 P HA -0.154 nan 4.420 nan 0.000 0.217 67 P C 1.461 178.741 177.300 -0.032 0.000 1.148 67 P CA 1.129 64.208 63.100 -0.034 0.000 0.828 67 P CB 0.229 31.913 31.700 -0.026 0.000 0.783 68 S N -0.904 114.777 115.700 -0.031 0.000 2.469 68 S HA -0.133 4.331 4.470 -0.011 0.000 0.238 68 S C 1.757 176.337 174.600 -0.034 0.000 0.998 68 S CA 0.878 59.061 58.200 -0.028 0.000 0.957 68 S CB -0.879 62.307 63.200 -0.022 0.000 0.764 68 S HN 0.045 nan 8.310 nan 0.000 0.514 69 K N 1.158 121.531 120.400 -0.044 0.000 2.360 69 K HA 0.134 4.448 4.320 -0.011 0.000 0.201 69 K C 1.400 177.964 176.600 -0.059 0.000 1.046 69 K CA 0.675 56.928 56.287 -0.057 0.000 0.945 69 K CB -0.467 31.992 32.500 -0.069 0.000 0.750 69 K HN 0.509 nan 8.250 nan 0.000 0.464 70 L N 0.490 121.685 121.223 -0.046 0.000 2.667 70 L HA 0.048 4.382 4.340 -0.011 0.000 0.232 70 L C 1.103 177.951 176.870 -0.036 0.000 1.138 70 L CA -0.120 54.694 54.840 -0.044 0.000 0.921 70 L CB 0.108 42.145 42.059 -0.036 0.000 1.180 70 L HN -0.049 nan 8.230 nan 0.000 0.487 71 D N 0.344 120.724 120.400 -0.032 0.000 2.263 71 D HA -0.120 4.513 4.640 -0.011 0.000 0.208 71 D C 1.884 178.169 176.300 -0.024 0.000 0.971 71 D CA 1.446 55.431 54.000 -0.024 0.000 0.867 71 D CB 0.274 41.062 40.800 -0.020 0.000 0.929 71 D HN 0.353 nan 8.370 nan 0.000 0.492 72 S N -0.657 115.024 115.700 -0.031 0.000 2.634 72 S HA 0.402 4.866 4.470 -0.011 0.000 0.221 72 S C 0.873 175.455 174.600 -0.030 0.000 0.952 72 S CA 0.029 58.213 58.200 -0.028 0.000 0.930 72 S CB 0.803 63.982 63.200 -0.035 0.000 0.780 72 S HN 0.219 nan 8.310 nan 0.000 0.498 73 G N 0.850 109.629 108.800 -0.034 0.000 2.677 73 G HA2 0.066 4.019 3.960 -0.011 0.000 0.321 73 G HA3 0.066 4.019 3.960 -0.011 0.000 0.321 73 G C -0.226 174.641 174.900 -0.054 0.000 1.449 73 G CA -0.864 44.212 45.100 -0.041 0.000 1.064 73 G HN 0.110 nan 8.290 nan 0.000 0.627 74 K N -0.097 120.271 120.400 -0.054 0.000 2.314 74 K HA 0.084 4.397 4.320 -0.011 0.000 0.198 74 K C 0.636 177.190 176.600 -0.076 0.000 1.045 74 K CA 0.313 56.569 56.287 -0.052 0.000 0.988 74 K CB 0.251 32.730 32.500 -0.036 0.000 0.783 74 K HN 0.441 nan 8.250 nan 0.000 0.484 75 E N 1.368 121.492 120.200 -0.127 0.000 2.324 75 E HA 0.089 4.433 4.350 -0.011 0.000 0.271 75 E C -0.835 175.592 176.600 -0.289 0.000 1.028 75 E CA 0.286 56.548 56.400 -0.230 0.000 0.890 75 E CB 0.456 29.941 29.700 -0.359 0.000 1.004 75 E HN 0.090 nan 8.360 nan 0.000 0.431 76 L N 5.995 127.115 121.223 -0.171 0.000 2.295 76 L HA 0.501 4.835 4.340 -0.011 0.000 0.281 76 L C 0.069 176.982 176.870 0.071 0.000 1.018 76 L CA -0.491 54.311 54.840 -0.064 0.000 0.841 76 L CB 0.186 42.307 42.059 0.102 0.000 1.218 76 L HN 0.712 nan 8.230 nan 0.000 0.424 77 H N 2.124 121.201 119.070 0.013 0.000 2.902 77 H HA 0.659 5.209 4.556 -0.010 0.000 0.297 77 H C -1.507 173.817 175.328 -0.007 0.000 1.406 77 H CA -1.233 54.846 56.048 0.053 0.000 1.134 77 H CB 1.850 31.662 29.762 0.084 0.000 1.833 77 H HN 0.301 nan 8.280 nan 0.000 0.527 78 I N 1.315 121.942 120.570 0.095 0.000 2.466 78 I HA 0.260 4.424 4.170 -0.011 0.000 0.289 78 I C -1.012 175.018 176.117 -0.145 0.000 1.026 78 I CA -0.490 60.785 61.300 -0.041 0.000 1.078 78 I CB 1.984 39.979 38.000 -0.007 0.000 1.249 78 I HN 0.518 nan 8.210 nan 0.000 0.429 79 N N 6.680 125.246 118.700 -0.223 0.000 2.342 79 N HA 0.617 5.350 4.740 -0.011 0.000 0.293 79 N C -1.345 173.973 175.510 -0.321 0.000 1.026 79 N CA -0.733 52.132 53.050 -0.308 0.000 0.857 79 N CB 2.168 40.355 38.487 -0.499 0.000 1.256 79 N HN 0.342 nan 8.380 nan 0.000 0.484 80 L N 3.604 124.659 121.223 -0.281 0.000 2.298 80 L HA 0.550 4.883 4.340 -0.011 0.000 0.284 80 L C -0.731 175.969 176.870 -0.284 0.000 1.013 80 L CA -0.571 54.145 54.840 -0.206 0.000 0.824 80 L CB 0.981 42.991 42.059 -0.082 0.000 1.221 80 L HN 0.447 nan 8.230 nan 0.000 0.418 81 I N 5.617 126.013 120.570 -0.291 0.000 2.420 81 I HA 0.359 4.523 4.170 -0.011 0.000 0.282 81 I C -2.337 173.732 176.117 -0.080 0.000 1.019 81 I CA -1.742 59.412 61.300 -0.243 0.000 1.130 81 I CB 2.053 39.835 38.000 -0.364 0.000 1.262 81 I HN 0.324 nan 8.210 nan 0.000 0.454 82 P HA 0.234 nan 4.420 nan 0.000 0.292 82 P C -1.201 176.115 177.300 0.026 0.000 1.283 82 P CA -0.550 62.562 63.100 0.019 0.000 0.835 82 P CB 1.778 33.505 31.700 0.045 0.000 1.017 83 N N 2.756 121.465 118.700 0.015 0.000 2.581 83 N HA 0.108 4.841 4.740 -0.011 0.000 0.279 83 N C 0.443 175.963 175.510 0.017 0.000 1.124 83 N CA -0.305 52.757 53.050 0.019 0.000 0.833 83 N CB 1.154 39.648 38.487 0.011 0.000 1.338 83 N HN 0.167 nan 8.380 nan 0.000 0.533 84 K N 1.498 121.912 120.400 0.022 0.000 2.365 84 K HA -0.074 4.240 4.320 -0.011 0.000 0.199 84 K C 1.030 177.642 176.600 0.020 0.000 1.045 84 K CA 1.102 57.401 56.287 0.020 0.000 0.962 84 K CB 0.435 32.946 32.500 0.019 0.000 0.759 84 K HN 0.427 nan 8.250 nan 0.000 0.469 85 Q N 0.722 120.535 119.800 0.022 0.000 2.083 85 Q HA -0.081 4.252 4.340 -0.011 0.000 0.198 85 Q C 1.030 177.047 176.000 0.028 0.000 0.969 85 Q CA 1.290 57.107 55.803 0.024 0.000 0.838 85 Q CB 0.232 28.985 28.738 0.025 0.000 0.900 85 Q HN 0.229 nan 8.270 nan 0.000 0.436 86 D N -0.474 119.943 120.400 0.028 0.000 2.349 86 D HA 0.048 4.682 4.640 -0.011 0.000 0.214 86 D C -0.251 176.071 176.300 0.037 0.000 1.063 86 D CA -0.008 54.014 54.000 0.038 0.000 0.847 86 D CB 0.199 41.019 40.800 0.033 0.000 0.933 86 D HN 0.123 nan 8.370 nan 0.000 0.513 87 R N 1.248 121.762 120.500 0.024 0.000 3.264 87 R HA -0.172 4.162 4.340 -0.011 0.000 0.251 87 R C -0.984 175.314 176.300 -0.003 0.000 0.971 87 R CA 0.921 57.033 56.100 0.020 0.000 0.658 87 R CB -2.121 28.200 30.300 0.034 0.000 1.095 87 R HN 0.316 nan 8.270 nan 0.000 0.443 88 T N -1.738 112.797 114.554 -0.033 0.000 2.906 88 T HA 0.661 5.004 4.350 -0.011 0.000 0.295 88 T C -0.714 173.947 174.700 -0.066 0.000 1.061 88 T CA -1.148 60.893 62.100 -0.099 0.000 1.000 88 T CB 2.237 70.997 68.868 -0.181 0.000 1.103 88 T HN 0.157 nan 8.240 nan 0.000 0.486 89 L N 1.702 122.876 121.223 -0.081 0.000 2.376 89 L HA 0.696 5.030 4.340 -0.011 0.000 0.275 89 L C -0.727 176.103 176.870 -0.068 0.000 0.987 89 L CA -0.098 54.722 54.840 -0.034 0.000 0.828 89 L CB 1.897 43.978 42.059 0.037 0.000 1.249 89 L HN 0.976 nan 8.230 nan 0.000 0.409 90 T N 6.187 120.692 114.554 -0.083 0.000 2.779 90 T HA 0.640 4.984 4.350 -0.011 0.000 0.280 90 T C -0.453 174.182 174.700 -0.108 0.000 0.987 90 T CA -0.087 61.954 62.100 -0.098 0.000 0.966 90 T CB 0.971 69.768 68.868 -0.118 0.000 0.933 90 T HN 0.325 nan 8.240 nan 0.000 0.442 91 I N 3.679 124.205 120.570 -0.073 0.000 2.330 91 I HA 0.416 4.579 4.170 -0.011 0.000 0.289 91 I C -0.326 175.741 176.117 -0.084 0.000 1.001 91 I CA -0.495 60.757 61.300 -0.081 0.000 1.193 91 I CB 1.377 39.352 38.000 -0.041 0.000 1.345 91 I HN 0.317 nan 8.210 nan 0.000 0.461 92 V N 5.531 125.370 119.914 -0.124 0.000 2.604 92 V HA 0.664 4.778 4.120 -0.011 0.000 0.305 92 V C -0.690 175.359 176.094 -0.076 0.000 1.043 92 V CA -0.621 61.620 62.300 -0.098 0.000 0.888 92 V CB 1.984 33.731 31.823 -0.126 0.000 0.995 92 V HN 0.862 nan 8.190 nan 0.000 0.429 93 D N 0.888 121.267 120.400 -0.036 0.000 2.531 93 D HA 0.540 5.173 4.640 -0.011 0.000 0.244 93 D C 0.033 176.344 176.300 0.018 0.000 1.090 93 D CA -0.403 53.592 54.000 -0.010 0.000 0.989 93 D CB 1.962 42.727 40.800 -0.059 0.000 1.433 93 D HN 0.510 nan 8.370 nan 0.000 0.492 94 T N -2.137 112.437 114.554 0.033 0.000 3.268 94 T HA 0.551 4.895 4.350 -0.011 0.000 0.258 94 T C 0.856 175.514 174.700 -0.071 0.000 0.966 94 T CA -0.526 61.574 62.100 -0.001 0.000 0.952 94 T CB -0.254 68.615 68.868 0.001 0.000 1.132 94 T HN 0.559 nan 8.240 nan 0.000 0.536 95 G N 0.767 109.514 108.800 -0.089 0.000 2.516 95 G HA2 0.445 4.399 3.960 -0.011 0.000 0.276 95 G HA3 0.445 4.399 3.960 -0.011 0.000 0.276 95 G C 0.861 175.699 174.900 -0.102 0.000 1.390 95 G CA -0.793 44.238 45.100 -0.116 0.000 1.050 95 G HN 0.425 nan 8.290 nan 0.000 0.519 96 I N -0.190 120.320 120.570 -0.099 0.000 2.567 96 I HA 0.094 4.258 4.170 -0.011 0.000 0.257 96 I C 1.480 177.520 176.117 -0.128 0.000 1.184 96 I CA 1.504 62.724 61.300 -0.134 0.000 1.451 96 I CB -0.530 37.426 38.000 -0.073 0.000 1.089 96 I HN 0.948 nan 8.210 nan 0.000 0.441 97 G N 0.859 109.636 108.800 -0.039 0.000 2.782 97 G HA2 -0.272 3.682 3.960 -0.011 0.000 0.228 97 G HA3 -0.272 3.682 3.960 -0.011 0.000 0.228 97 G C -0.463 174.512 174.900 0.124 0.000 1.372 97 G CA -0.169 44.945 45.100 0.023 0.000 0.862 97 G HN 0.249 nan 8.290 nan 0.000 0.547 98 M N 0.961 120.623 119.600 0.103 0.000 2.393 98 M HA 0.476 4.950 4.480 -0.011 0.000 0.299 98 M C 0.782 177.101 176.300 0.031 0.000 1.103 98 M CA -0.356 54.964 55.300 0.034 0.000 0.910 98 M CB 2.545 35.091 32.600 -0.090 0.000 1.659 98 M HN 1.087 nan 8.290 nan 0.000 0.445 99 T N -1.738 112.751 114.554 -0.107 0.000 2.788 99 T HA 0.278 4.621 4.350 -0.011 0.000 0.280 99 T C 0.968 175.602 174.700 -0.110 0.000 0.984 99 T CA -0.562 61.477 62.100 -0.101 0.000 0.972 99 T CB 1.295 70.021 68.868 -0.237 0.000 1.039 99 T HN 0.822 nan 8.240 nan 0.000 0.530 100 K N 0.174 120.476 120.400 -0.163 0.000 2.032 100 K HA -0.111 4.202 4.320 -0.011 0.000 0.209 100 K C 2.488 178.926 176.600 -0.269 0.000 1.048 100 K CA 1.351 57.388 56.287 -0.417 0.000 0.927 100 K CB -0.929 31.159 32.500 -0.686 0.000 0.712 100 K HN 0.716 nan 8.250 nan 0.000 0.441 101 A N 1.527 124.232 122.820 -0.191 0.000 1.940 101 A HA -0.202 4.111 4.320 -0.011 0.000 0.219 101 A C 1.649 179.138 177.584 -0.158 0.000 1.176 101 A CA 2.067 54.013 52.037 -0.150 0.000 0.631 101 A CB -0.566 18.368 19.000 -0.110 0.000 0.814 101 A HN 0.412 nan 8.150 nan 0.000 0.446 102 D N -0.006 120.292 120.400 -0.170 0.000 2.117 102 D HA -0.107 4.527 4.640 -0.011 0.000 0.197 102 D C 1.951 178.117 176.300 -0.224 0.000 0.987 102 D CA 0.972 54.867 54.000 -0.175 0.000 0.829 102 D CB -0.329 40.372 40.800 -0.166 0.000 0.961 102 D HN 0.461 nan 8.370 nan 0.000 0.460 103 L N 0.364 121.442 121.223 -0.242 0.000 1.994 103 L HA -0.132 4.202 4.340 -0.011 0.000 0.208 103 L C 2.546 179.214 176.870 -0.336 0.000 1.071 103 L CA 0.799 55.444 54.840 -0.326 0.000 0.745 103 L CB -0.297 41.643 42.059 -0.198 0.000 0.892 103 L HN 0.017 nan 8.230 nan 0.000 0.431 104 I N -0.093 120.328 120.570 -0.248 0.000 2.179 104 I HA -0.323 3.841 4.170 -0.011 0.000 0.242 104 I C 2.331 178.363 176.117 -0.142 0.000 1.088 104 I CA 1.761 62.925 61.300 -0.227 0.000 1.357 104 I CB -0.376 37.445 38.000 -0.299 0.000 1.051 104 I HN 0.374 nan 8.210 nan 0.000 0.409 105 N N 1.100 119.723 118.700 -0.129 0.000 2.109 105 N HA -0.152 4.582 4.740 -0.011 0.000 0.188 105 N C 1.577 177.037 175.510 -0.083 0.000 1.034 105 N CA 1.560 54.567 53.050 -0.072 0.000 0.846 105 N CB -0.097 38.349 38.487 -0.067 0.000 1.010 105 N HN 0.141 nan 8.380 nan 0.000 0.425 106 N N -0.009 118.599 118.700 -0.154 0.000 2.244 106 N HA -0.027 4.706 4.740 -0.011 0.000 0.183 106 N C 1.197 176.573 175.510 -0.224 0.000 1.016 106 N CA 0.736 53.683 53.050 -0.173 0.000 0.866 106 N CB 0.007 38.362 38.487 -0.220 0.000 0.980 106 N HN 0.386 nan 8.380 nan 0.000 0.430 107 L N -1.113 119.897 121.223 -0.354 0.000 2.590 107 L HA 0.276 4.610 4.340 -0.011 0.000 0.227 107 L C 1.901 178.787 176.870 0.027 0.000 1.099 107 L CA 0.210 54.811 54.840 -0.399 0.000 0.872 107 L CB 0.166 41.556 42.059 -1.115 0.000 1.088 107 L HN 0.092 nan 8.230 nan 0.000 0.479 108 G N -0.290 108.480 108.800 -0.050 0.000 2.833 108 G HA2 0.058 4.011 3.960 -0.011 0.000 0.210 108 G HA3 0.058 4.011 3.960 -0.011 0.000 0.210 108 G C 0.656 175.767 174.900 0.351 0.000 1.139 108 G CA 0.809 46.023 45.100 0.190 0.000 0.771 108 G HN 0.331 nan 8.290 nan 0.000 0.535 109 T N -3.064 111.613 114.554 0.206 0.000 2.838 109 T HA 0.494 4.838 4.350 -0.011 0.000 0.292 109 T C 1.214 175.994 174.700 0.134 0.000 1.113 109 T CA -0.689 61.514 62.100 0.172 0.000 1.008 109 T CB 1.441 70.379 68.868 0.117 0.000 1.259 109 T HN -0.150 nan 8.240 nan 0.000 0.520 110 I N 1.342 121.974 120.570 0.104 0.000 2.226 110 I HA 0.072 4.236 4.170 -0.011 0.000 0.245 110 I C 2.368 178.529 176.117 0.074 0.000 1.100 110 I CA 1.411 62.764 61.300 0.088 0.000 1.374 110 I CB -1.200 36.840 38.000 0.068 0.000 1.057 110 I HN 1.088 nan 8.210 nan 0.000 0.413 111 A N 1.846 124.700 122.820 0.056 0.000 5.483 111 A HA -0.391 3.922 4.320 -0.011 0.000 0.309 111 A C 1.546 179.150 177.584 0.034 0.000 1.898 111 A CA 2.128 54.186 52.037 0.034 0.000 0.716 111 A CB -1.442 17.567 19.000 0.016 0.000 1.309 111 A HN 0.557 nan 8.150 nan 0.000 0.380 112 K N 0.844 121.258 120.400 0.023 0.000 2.444 112 K HA 0.300 4.614 4.320 -0.011 0.000 0.193 112 K C 0.835 177.457 176.600 0.038 0.000 1.024 112 K CA 1.097 57.398 56.287 0.024 0.000 1.077 112 K CB -0.343 32.162 32.500 0.008 0.000 0.833 112 K HN 1.233 nan 8.250 nan 0.000 0.517 113 S N -0.005 115.728 115.700 0.055 0.000 2.596 113 S HA 0.190 4.653 4.470 -0.011 0.000 0.260 113 S C 0.929 175.595 174.600 0.110 0.000 1.336 113 S CA -0.258 57.991 58.200 0.083 0.000 0.993 113 S CB 1.173 64.442 63.200 0.114 0.000 0.923 113 S HN 0.294 nan 8.310 nan 0.000 0.567 114 G N 0.176 109.072 108.800 0.160 0.000 3.702 114 G HA2 0.291 4.245 3.960 -0.011 0.000 0.288 114 G HA3 0.291 4.245 3.960 -0.011 0.000 0.288 114 G C 0.755 175.794 174.900 0.232 0.000 1.193 114 G CA -0.136 45.105 45.100 0.236 0.000 0.952 114 G HN 0.737 nan 8.290 nan 0.000 0.544 115 T N 0.547 115.197 114.554 0.161 0.000 2.624 115 T HA -0.239 4.104 4.350 -0.011 0.000 0.268 115 T C 2.270 177.016 174.700 0.077 0.000 1.041 115 T CA 1.796 63.973 62.100 0.128 0.000 1.159 115 T CB -0.062 68.851 68.868 0.074 0.000 0.863 115 T HN 0.511 nan 8.240 nan 0.000 0.434 116 K N 0.927 121.363 120.400 0.059 0.000 2.009 116 K HA -0.078 4.235 4.320 -0.011 0.000 0.210 116 K C 2.498 179.099 176.600 0.002 0.000 1.049 116 K CA 1.424 57.724 56.287 0.022 0.000 0.929 116 K CB -0.407 32.112 32.500 0.033 0.000 0.714 116 K HN 0.282 nan 8.250 nan 0.000 0.440 117 A N 0.514 123.369 122.820 0.059 0.000 1.933 117 A HA -0.154 4.159 4.320 -0.011 0.000 0.218 117 A C 2.073 179.539 177.584 -0.196 0.000 1.175 117 A CA 1.391 53.459 52.037 0.053 0.000 0.628 117 A CB -0.837 18.329 19.000 0.278 0.000 0.814 117 A HN 0.576 nan 8.150 nan 0.000 0.444 118 F N 0.122 119.710 119.950 -0.603 0.000 2.102 118 F HA -0.192 4.325 4.527 -0.016 0.000 0.298 118 F C 2.397 177.905 175.800 -0.487 0.000 1.105 118 F CA 1.756 59.155 58.000 -1.002 0.000 1.239 118 F CB -0.118 38.439 39.000 -0.738 0.000 0.991 118 F HN 0.134 nan 8.300 nan 0.000 0.474 119 M N 0.065 119.432 119.600 -0.388 0.000 2.159 119 M HA -0.217 4.257 4.480 -0.011 0.000 0.263 119 M C 1.896 178.006 176.300 -0.316 0.000 1.063 119 M CA 1.748 56.799 55.300 -0.415 0.000 1.110 119 M CB -0.682 31.779 32.600 -0.232 0.000 1.374 119 M HN 0.244 nan 8.290 nan 0.000 0.411 120 E N 0.539 120.610 120.200 -0.215 0.000 2.106 120 E HA -0.106 4.238 4.350 -0.011 0.000 0.192 120 E C 2.153 178.662 176.600 -0.153 0.000 0.984 120 E CA 1.073 57.387 56.400 -0.143 0.000 0.806 120 E CB -0.108 29.548 29.700 -0.073 0.000 0.750 120 E HN 0.493 nan 8.360 nan 0.000 0.458 121 A N 1.371 124.071 122.820 -0.201 0.000 1.902 121 A HA -0.166 4.148 4.320 -0.011 0.000 0.217 121 A C 2.194 179.674 177.584 -0.173 0.000 1.181 121 A CA 1.035 52.988 52.037 -0.140 0.000 0.623 121 A CB -0.648 18.267 19.000 -0.142 0.000 0.818 121 A HN 0.132 nan 8.150 nan 0.000 0.443 122 L N -1.052 119.969 121.223 -0.337 0.000 2.083 122 L HA -0.251 4.083 4.340 -0.011 0.000 0.209 122 L C 2.673 179.431 176.870 -0.186 0.000 1.083 122 L CA 1.591 56.241 54.840 -0.316 0.000 0.752 122 L CB -0.503 41.247 42.059 -0.515 0.000 0.899 122 L HN 0.472 nan 8.230 nan 0.000 0.433 123 Q N -0.681 119.016 119.800 -0.171 0.000 2.472 123 Q HA 0.012 4.345 4.340 -0.011 0.000 0.208 123 Q C 1.480 177.439 176.000 -0.069 0.000 0.958 123 Q CA 0.811 56.549 55.803 -0.108 0.000 0.932 123 Q CB 0.112 28.789 28.738 -0.102 0.000 1.007 123 Q HN 0.479 nan 8.270 nan 0.000 0.508 124 A N -0.772 122.010 122.820 -0.064 0.000 2.535 124 A HA 0.530 4.844 4.320 -0.011 0.000 0.273 124 A C 1.155 178.732 177.584 -0.011 0.000 1.267 124 A CA 0.363 52.382 52.037 -0.029 0.000 0.940 124 A CB 0.187 19.177 19.000 -0.017 0.000 1.101 124 A HN 0.321 nan 8.150 nan 0.000 0.521 125 G N -1.474 107.314 108.800 -0.019 0.000 2.195 125 G HA2 0.123 4.077 3.960 -0.011 0.000 0.224 125 G HA3 0.123 4.077 3.960 -0.011 0.000 0.224 125 G C 0.631 175.542 174.900 0.019 0.000 0.990 125 G CA 0.112 45.215 45.100 0.005 0.000 0.639 125 G HN 1.598 nan 8.290 nan 0.000 0.514 126 A N -0.129 122.696 122.820 0.010 0.000 2.429 126 A HA 0.533 4.847 4.320 -0.011 0.000 0.242 126 A C 0.219 177.826 177.584 0.039 0.000 1.088 126 A CA 1.139 53.209 52.037 0.054 0.000 0.784 126 A CB 0.234 19.277 19.000 0.071 0.000 1.038 126 A HN 0.707 nan 8.150 nan 0.000 0.501 127 D N -0.462 119.995 120.400 0.095 0.000 2.198 127 D HA 0.467 5.101 4.640 -0.011 0.000 0.247 127 D C 0.951 177.281 176.300 0.050 0.000 1.010 127 D CA -0.610 53.430 54.000 0.066 0.000 0.880 127 D CB 0.731 41.610 40.800 0.132 0.000 1.209 127 D HN 0.329 nan 8.370 nan 0.000 0.451 128 I N 1.575 122.014 120.570 -0.217 0.000 2.567 128 I HA -0.203 3.960 4.170 -0.011 0.000 0.257 128 I C 2.045 178.118 176.117 -0.072 0.000 1.184 128 I CA 0.815 61.993 61.300 -0.202 0.000 1.451 128 I CB -0.307 37.235 38.000 -0.763 0.000 1.089 128 I HN 0.441 nan 8.210 nan 0.000 0.441 129 S N 0.677 116.365 115.700 -0.019 0.000 2.474 129 S HA -0.097 4.367 4.470 -0.011 0.000 0.235 129 S C 1.713 176.346 174.600 0.054 0.000 0.997 129 S CA 0.700 58.955 58.200 0.091 0.000 0.949 129 S CB -0.394 62.919 63.200 0.188 0.000 0.766 129 S HN 0.455 nan 8.310 nan 0.000 0.517 130 M N 0.758 120.419 119.600 0.102 0.000 2.561 130 M HA 0.339 4.812 4.480 -0.011 0.000 0.238 130 M C 1.746 178.069 176.300 0.038 0.000 1.131 130 M CA 0.140 55.514 55.300 0.125 0.000 1.046 130 M CB -0.437 32.323 32.600 0.266 0.000 1.532 130 M HN 0.340 nan 8.290 nan 0.000 0.497 131 I N 0.853 121.313 120.570 -0.183 0.000 2.194 131 I HA -0.248 3.915 4.170 -0.011 0.000 0.246 131 I C 2.170 178.114 176.117 -0.288 0.000 1.093 131 I CA 1.776 62.706 61.300 -0.617 0.000 1.355 131 I CB -0.169 37.591 38.000 -0.401 0.000 1.046 131 I HN 0.372 nan 8.210 nan 0.000 0.413 132 G N -0.380 108.334 108.800 -0.143 0.000 2.448 132 G HA2 -0.334 3.619 3.960 -0.011 0.000 0.219 132 G HA3 -0.334 3.619 3.960 -0.011 0.000 0.219 132 G C 1.470 176.297 174.900 -0.123 0.000 1.127 132 G CA 0.769 45.807 45.100 -0.103 0.000 0.766 132 G HN 0.446 nan 8.290 nan 0.000 0.552 133 Q N -0.391 119.306 119.800 -0.172 0.000 2.436 133 Q HA 0.102 4.436 4.340 -0.011 0.000 0.209 133 Q C 0.934 176.590 176.000 -0.574 0.000 0.965 133 Q CA 0.717 56.305 55.803 -0.360 0.000 0.910 133 Q CB -0.307 28.156 28.738 -0.459 0.000 0.980 133 Q HN 0.537 nan 8.270 nan 0.000 0.491 134 F N -1.632 118.218 119.950 -0.166 0.000 2.654 134 F HA 0.388 4.906 4.527 -0.014 0.000 0.303 134 F C 1.370 177.122 175.800 -0.081 0.000 1.099 134 F CA 0.122 58.053 58.000 -0.116 0.000 1.270 134 F CB 0.727 39.639 39.000 -0.146 0.000 1.024 134 F HN 0.072 nan 8.300 nan 0.000 0.548 135 G N 1.020 109.828 108.800 0.014 0.000 2.179 135 G HA2 -0.276 3.677 3.960 -0.011 0.000 0.257 135 G HA3 -0.276 3.677 3.960 -0.011 0.000 0.257 135 G C 0.476 175.411 174.900 0.058 0.000 1.010 135 G CA 0.622 45.733 45.100 0.019 0.000 0.736 135 G HN 0.625 nan 8.290 nan 0.000 0.513 136 V N -3.276 116.677 119.914 0.066 0.000 3.078 136 V HA 0.660 4.773 4.120 -0.011 0.000 0.344 136 V C 1.953 178.122 176.094 0.124 0.000 1.409 136 V CA 0.930 63.337 62.300 0.178 0.000 1.146 136 V CB 0.034 32.035 31.823 0.297 0.000 1.126 136 V HN 0.784 nan 8.190 nan 0.000 0.513 137 G N 0.822 109.631 108.800 0.014 0.000 2.485 137 G HA2 -0.309 3.645 3.960 -0.011 0.000 0.221 137 G HA3 -0.309 3.645 3.960 -0.011 0.000 0.221 137 G C 1.145 176.040 174.900 -0.009 0.000 1.115 137 G CA 1.339 46.431 45.100 -0.013 0.000 0.751 137 G HN 0.616 nan 8.290 nan 0.000 0.567 138 F N 1.001 120.836 119.950 -0.192 0.000 2.120 138 F HA -0.147 4.377 4.527 -0.005 0.000 0.300 138 F C 2.207 177.871 175.800 -0.225 0.000 1.095 138 F CA 1.137 58.959 58.000 -0.297 0.000 1.249 138 F CB -0.245 38.431 39.000 -0.539 0.000 0.995 138 F HN 0.224 nan 8.300 nan 0.000 0.480 139 Y N 0.534 120.820 120.300 -0.025 0.000 2.574 139 Y HA -0.107 4.435 4.550 -0.013 0.000 0.294 139 Y C 2.795 178.710 175.900 0.026 0.000 1.142 139 Y CA 0.888 58.995 58.100 0.011 0.000 1.314 139 Y CB -1.370 37.152 38.460 0.104 0.000 0.991 139 Y HN 0.234 nan 8.280 nan 0.000 0.555 140 S N -0.499 115.240 115.700 0.065 0.000 2.507 140 S HA -0.127 4.337 4.470 -0.011 0.000 0.235 140 S C 2.216 176.810 174.600 -0.011 0.000 0.988 140 S CA 0.530 58.772 58.200 0.069 0.000 0.944 140 S CB -0.545 62.691 63.200 0.061 0.000 0.762 140 S HN 0.372 nan 8.310 nan 0.000 0.526 141 A N 0.765 123.473 122.820 -0.187 0.000 2.024 141 A HA -0.023 4.291 4.320 -0.011 0.000 0.220 141 A C 1.721 179.029 177.584 -0.460 0.000 1.164 141 A CA 1.174 52.980 52.037 -0.385 0.000 0.643 141 A CB -1.073 17.547 19.000 -0.633 0.000 0.806 141 A HN 0.645 nan 8.150 nan 0.000 0.451 142 Y N -0.233 119.987 120.300 -0.133 0.000 2.632 142 Y HA 0.087 4.630 4.550 -0.012 0.000 0.301 142 Y C 1.803 177.670 175.900 -0.054 0.000 1.172 142 Y CA 0.424 58.486 58.100 -0.063 0.000 1.328 142 Y CB -0.321 38.140 38.460 0.001 0.000 1.016 142 Y HN 0.224 nan 8.280 nan 0.000 0.529 143 L N -0.889 120.334 121.223 0.000 0.000 2.217 143 L HA -0.106 4.227 4.340 -0.011 0.000 0.211 143 L C 1.843 178.669 176.870 -0.073 0.000 1.107 143 L CA 1.080 55.928 54.840 0.015 0.000 0.783 143 L CB -0.177 41.917 42.059 0.058 0.000 0.919 143 L HN 0.264 nan 8.230 nan 0.000 0.442 144 V N -5.349 114.415 119.914 -0.250 0.000 3.562 144 V HA 0.487 4.600 4.120 -0.011 0.000 0.270 144 V C 0.643 176.598 176.094 -0.232 0.000 1.418 144 V CA -0.032 62.101 62.300 -0.278 0.000 1.033 144 V CB 0.146 31.602 31.823 -0.612 0.000 0.820 144 V HN 0.076 nan 8.190 nan 0.000 0.441 145 A N 1.470 124.128 122.820 -0.270 0.000 2.318 145 A HA 0.682 4.995 4.320 -0.011 0.000 0.324 145 A C 0.905 178.446 177.584 -0.072 0.000 1.170 145 A CA 0.121 52.038 52.037 -0.200 0.000 0.810 145 A CB 1.121 19.930 19.000 -0.318 0.000 1.198 145 A HN 0.548 nan 8.150 nan 0.000 0.484 146 E N 1.745 121.960 120.200 0.024 0.000 2.230 146 E HA 0.037 4.381 4.350 -0.011 0.000 0.192 146 E C 0.503 177.192 176.600 0.148 0.000 0.987 146 E CA 0.717 57.176 56.400 0.098 0.000 0.841 146 E CB 0.201 29.946 29.700 0.075 0.000 0.783 146 E HN 0.482 nan 8.360 nan 0.000 0.481 147 K N 0.581 121.047 120.400 0.109 0.000 2.498 147 K HA 0.434 4.748 4.320 -0.011 0.000 0.254 147 K C -1.935 174.775 176.600 0.184 0.000 0.933 147 K CA -0.740 55.630 56.287 0.140 0.000 0.806 147 K CB 2.745 35.223 32.500 -0.036 0.000 1.301 147 K HN -0.045 nan 8.250 nan 0.000 0.432 148 V N 2.395 122.456 119.914 0.245 0.000 2.531 148 V HA 0.420 4.533 4.120 -0.011 0.000 0.301 148 V C -0.827 175.554 176.094 0.478 0.000 1.034 148 V CA -0.679 61.798 62.300 0.294 0.000 0.865 148 V CB 2.003 33.912 31.823 0.143 0.000 0.995 148 V HN 0.866 nan 8.190 nan 0.000 0.424 149 T N 4.079 118.899 114.554 0.444 0.000 2.807 149 T HA 0.639 4.982 4.350 -0.011 0.000 0.279 149 T C -0.550 174.390 174.700 0.400 0.000 0.993 149 T CA -0.452 61.905 62.100 0.429 0.000 0.970 149 T CB 1.738 70.834 68.868 0.381 0.000 0.950 149 T HN 0.346 nan 8.240 nan 0.000 0.441 150 V N 5.034 125.230 119.914 0.471 0.000 2.407 150 V HA 0.434 4.548 4.120 -0.011 0.000 0.291 150 V C -0.577 175.654 176.094 0.230 0.000 1.018 150 V CA -0.907 61.569 62.300 0.293 0.000 0.842 150 V CB 1.304 33.227 31.823 0.166 0.000 0.996 150 V HN 0.736 nan 8.190 nan 0.000 0.426 151 I N 3.921 124.580 120.570 0.150 0.000 2.336 151 I HA 0.599 4.763 4.170 -0.011 0.000 0.292 151 I C 0.226 176.395 176.117 0.086 0.000 0.991 151 I CA 0.140 61.516 61.300 0.127 0.000 1.227 151 I CB 1.444 39.502 38.000 0.096 0.000 1.366 151 I HN 0.628 nan 8.210 nan 0.000 0.466 152 T N 5.391 120.005 114.554 0.099 0.000 2.900 152 T HA 0.578 4.922 4.350 -0.011 0.000 0.303 152 T C -1.144 173.613 174.700 0.095 0.000 1.142 152 T CA -0.630 61.514 62.100 0.073 0.000 1.007 152 T CB 1.866 70.761 68.868 0.046 0.000 1.156 152 T HN 0.546 nan 8.240 nan 0.000 0.490 153 K N 2.578 123.023 120.400 0.075 0.000 2.578 153 K HA 0.445 4.759 4.320 -0.011 0.000 0.250 153 K C -1.527 175.128 176.600 0.091 0.000 0.955 153 K CA -0.730 55.605 56.287 0.081 0.000 0.825 153 K CB 0.744 33.268 32.500 0.039 0.000 1.151 153 K HN 0.704 nan 8.250 nan 0.000 0.432 154 H N 3.045 122.132 119.070 0.028 0.000 2.529 154 H HA 0.340 4.890 4.556 -0.011 0.000 0.348 154 H C 0.081 175.417 175.328 0.014 0.000 1.152 154 H CA -0.093 55.963 56.048 0.013 0.000 1.202 154 H CB 1.615 31.385 29.762 0.013 0.000 1.562 154 H HN 0.851 nan 8.280 nan 0.000 0.515 155 N N 1.288 119.891 118.700 -0.162 0.000 2.192 155 N HA -0.166 4.568 4.740 -0.011 0.000 0.188 155 N C -0.071 175.538 175.510 0.166 0.000 1.013 155 N CA 1.259 54.303 53.050 -0.011 0.000 0.863 155 N CB 0.233 38.650 38.487 -0.116 0.000 0.990 155 N HN 0.537 nan 8.380 nan 0.000 0.430 156 D N -0.295 120.362 120.400 0.428 0.000 2.358 156 D HA 0.116 4.750 4.640 -0.011 0.000 0.224 156 D C -0.386 175.993 176.300 0.133 0.000 1.123 156 D CA 0.483 54.612 54.000 0.216 0.000 0.833 156 D CB 0.252 41.143 40.800 0.151 0.000 0.946 156 D HN 0.204 nan 8.370 nan 0.000 0.505 157 D N -0.370 120.125 120.400 0.159 0.000 2.692 157 D HA 0.151 4.785 4.640 -0.011 0.000 0.303 157 D C -0.527 175.846 176.300 0.122 0.000 1.278 157 D CA -0.399 53.685 54.000 0.140 0.000 0.852 157 D CB 1.712 42.606 40.800 0.158 0.000 1.375 157 D HN -0.351 nan 8.370 nan 0.000 0.453 158 E N 0.239 120.499 120.200 0.100 0.000 2.322 158 E HA 0.187 4.530 4.350 -0.011 0.000 0.257 158 E C -0.318 176.222 176.600 -0.101 0.000 1.155 158 E CA -0.409 55.962 56.400 -0.048 0.000 0.936 158 E CB 0.482 30.078 29.700 -0.174 0.000 1.130 158 E HN 0.330 nan 8.360 nan 0.000 0.465 159 Q N 0.563 120.265 119.800 -0.165 0.000 2.304 159 Q HA 0.166 4.499 4.340 -0.011 0.000 0.260 159 Q C -1.379 174.464 176.000 -0.261 0.000 0.965 159 Q CA 0.159 55.899 55.803 -0.105 0.000 0.898 159 Q CB 0.310 29.015 28.738 -0.055 0.000 1.196 159 Q HN 0.327 nan 8.270 nan 0.000 0.402 160 Y N 0.717 121.057 120.300 0.067 0.000 2.536 160 Y HA 0.652 5.196 4.550 -0.011 0.000 0.347 160 Y C -0.470 175.497 175.900 0.113 0.000 1.000 160 Y CA -0.893 57.260 58.100 0.088 0.000 1.051 160 Y CB 2.303 40.817 38.460 0.090 0.000 1.259 160 Y HN 0.666 nan 8.280 nan 0.000 0.468 161 A N 2.058 125.076 122.820 0.330 0.000 2.304 161 A HA 0.532 4.846 4.320 -0.011 0.000 0.314 161 A C -1.788 176.000 177.584 0.340 0.000 1.187 161 A CA -0.532 51.672 52.037 0.278 0.000 0.810 161 A CB 0.264 19.384 19.000 0.199 0.000 1.183 161 A HN 0.820 nan 8.150 nan 0.000 0.487 162 W N 2.060 123.443 121.300 0.138 0.000 2.570 162 W HA 0.681 5.333 4.660 -0.013 0.000 0.337 162 W C -0.229 176.397 176.519 0.178 0.000 1.067 162 W CA -0.203 57.221 57.345 0.132 0.000 1.229 162 W CB 1.009 30.479 29.460 0.017 0.000 1.355 162 W HN 0.753 nan 8.180 nan 0.000 0.555 163 E N 3.274 123.217 120.200 -0.430 0.000 2.363 163 E HA 0.458 4.801 4.350 -0.011 0.000 0.281 163 E C -1.851 174.386 176.600 -0.605 0.000 0.953 163 E CA -0.591 55.617 56.400 -0.320 0.000 0.778 163 E CB 2.025 31.703 29.700 -0.036 0.000 1.220 163 E HN 0.300 nan 8.360 nan 0.000 0.431 164 S N 1.380 116.928 115.700 -0.253 0.000 2.542 164 S HA 0.385 4.849 4.470 -0.011 0.000 0.276 164 S C -1.207 173.560 174.600 0.277 0.000 1.148 164 S CA -0.481 57.724 58.200 0.008 0.000 0.886 164 S CB 1.695 64.979 63.200 0.141 0.000 1.109 164 S HN 0.299 nan 8.310 nan 0.000 0.458 165 S N 2.486 118.320 115.700 0.224 0.000 2.624 165 S HA 0.670 5.134 4.470 -0.011 0.000 0.246 165 S C 0.625 175.346 174.600 0.201 0.000 1.072 165 S CA 0.251 58.600 58.200 0.248 0.000 1.045 165 S CB -0.049 63.223 63.200 0.121 0.000 0.851 165 S HN 1.684 nan 8.310 nan 0.000 0.480 166 A N 1.110 124.036 122.820 0.178 0.000 5.691 166 A HA 0.147 4.461 4.320 -0.011 0.000 0.271 166 A C 1.390 179.051 177.584 0.128 0.000 2.133 166 A CA 0.464 52.521 52.037 0.032 0.000 0.713 166 A CB -1.789 17.140 19.000 -0.119 0.000 1.115 166 A HN 1.816 nan 8.150 nan 0.000 0.356 167 G N -2.224 106.613 108.800 0.062 0.000 2.184 167 G HA2 0.349 4.303 3.960 -0.011 0.000 0.264 167 G HA3 0.349 4.303 3.960 -0.011 0.000 0.264 167 G C 1.408 176.376 174.900 0.112 0.000 0.975 167 G CA 1.057 46.200 45.100 0.072 0.000 0.642 167 G HN 3.189 nan 8.290 nan 0.000 0.536 168 G N -1.943 106.983 108.800 0.210 0.000 2.175 168 G HA2 0.189 4.142 3.960 -0.011 0.000 0.244 168 G HA3 0.189 4.142 3.960 -0.011 0.000 0.244 168 G C 0.570 175.709 174.900 0.399 0.000 0.982 168 G CA 1.425 46.711 45.100 0.309 0.000 0.641 168 G HN 2.561 nan 8.290 nan 0.000 0.527 169 S N -0.554 115.322 115.700 0.293 0.000 2.627 169 S HA 0.936 5.400 4.470 -0.011 0.000 0.283 169 S C -0.693 173.841 174.600 -0.110 0.000 1.127 169 S CA -0.263 57.904 58.200 -0.054 0.000 0.863 169 S CB 2.702 65.837 63.200 -0.108 0.000 1.121 169 S HN 1.744 nan 8.310 nan 0.000 0.479 170 F N -1.299 118.407 119.950 -0.406 0.000 2.645 170 F HA 0.877 5.398 4.527 -0.010 0.000 0.310 170 F C -0.599 175.025 175.800 -0.294 0.000 1.102 170 F CA -0.626 57.066 58.000 -0.513 0.000 0.952 170 F CB 1.262 39.716 39.000 -0.911 0.000 1.326 170 F HN 0.848 nan 8.300 nan 0.000 0.456 171 T N -0.469 114.017 114.554 -0.114 0.000 2.924 171 T HA 0.866 5.209 4.350 -0.011 0.000 0.291 171 T C -1.435 173.349 174.700 0.140 0.000 1.045 171 T CA -0.838 61.273 62.100 0.018 0.000 1.015 171 T CB 1.733 70.582 68.868 -0.033 0.000 1.103 171 T HN 0.832 nan 8.240 nan 0.000 0.496 172 V N 2.125 122.204 119.914 0.274 0.000 2.760 172 V HA 0.817 4.931 4.120 -0.011 0.000 0.309 172 V C -0.451 175.807 176.094 0.274 0.000 1.077 172 V CA -1.040 61.438 62.300 0.296 0.000 0.910 172 V CB 1.871 33.880 31.823 0.311 0.000 1.008 172 V HN 1.244 nan 8.190 nan 0.000 0.424 173 R N 0.941 121.624 120.500 0.306 0.000 2.680 173 R HA 0.652 4.986 4.340 -0.011 0.000 0.269 173 R C -0.554 175.950 176.300 0.339 0.000 1.026 173 R CA -0.668 55.602 56.100 0.284 0.000 0.889 173 R CB 1.676 32.072 30.300 0.159 0.000 1.241 173 R HN 0.649 nan 8.270 nan 0.000 0.463 174 T N -0.851 113.823 114.554 0.200 0.000 2.932 174 T HA 0.127 4.471 4.350 -0.011 0.000 0.312 174 T C -0.230 174.450 174.700 -0.034 0.000 1.071 174 T CA -0.199 61.838 62.100 -0.104 0.000 1.128 174 T CB 0.818 69.593 68.868 -0.156 0.000 0.984 174 T HN 0.618 nan 8.240 nan 0.000 0.549 175 D N 0.075 120.422 120.400 -0.088 0.000 2.498 175 D HA 0.535 5.169 4.640 -0.011 0.000 0.247 175 D C 0.826 177.101 176.300 -0.041 0.000 1.070 175 D CA -0.389 53.602 54.000 -0.016 0.000 0.842 175 D CB 1.746 42.562 40.800 0.028 0.000 1.361 175 D HN 0.716 nan 8.370 nan 0.000 0.484 176 T N -0.812 113.733 114.554 -0.014 0.000 3.168 176 T HA 0.203 4.547 4.350 -0.011 0.000 0.261 176 T C 2.021 176.721 174.700 0.001 0.000 0.931 176 T CA 0.326 62.417 62.100 -0.016 0.000 0.949 176 T CB -0.445 68.411 68.868 -0.020 0.000 1.229 176 T HN 0.337 nan 8.240 nan 0.000 0.504 177 G N 3.177 111.984 108.800 0.011 0.000 2.745 177 G HA2 -0.238 3.715 3.960 -0.011 0.000 0.225 177 G HA3 -0.238 3.715 3.960 -0.011 0.000 0.225 177 G C 0.477 175.387 174.900 0.017 0.000 1.108 177 G CA 1.488 46.598 45.100 0.017 0.000 0.749 177 G HN 0.934 nan 8.290 nan 0.000 0.625 178 E N -0.289 119.922 120.200 0.018 0.000 2.466 178 E HA 0.374 4.718 4.350 -0.011 0.000 0.308 178 E C -3.221 173.390 176.600 0.019 0.000 0.933 178 E CA -1.987 54.425 56.400 0.021 0.000 0.800 178 E CB 1.385 31.102 29.700 0.028 0.000 1.434 178 E HN 0.019 nan 8.360 nan 0.000 0.389 179 P HA 0.002 nan 4.420 nan 0.000 0.266 179 P C 0.423 177.734 177.300 0.018 0.000 1.195 179 P CA 0.089 63.195 63.100 0.010 0.000 0.768 179 P CB 0.469 32.172 31.700 0.006 0.000 0.838 180 M N 0.521 120.132 119.600 0.019 0.000 2.308 180 M HA 0.317 4.791 4.480 -0.011 0.000 0.269 180 M C 1.143 177.456 176.300 0.021 0.000 1.040 180 M CA 0.729 56.045 55.300 0.026 0.000 1.024 180 M CB 0.234 32.852 32.600 0.029 0.000 1.465 180 M HN 0.492 nan 8.290 nan 0.000 0.517 181 G N 2.256 111.063 108.800 0.012 0.000 4.365 181 G HA2 -0.284 3.669 3.960 -0.011 0.000 0.214 181 G HA3 -0.284 3.669 3.960 -0.011 0.000 0.214 181 G C 0.210 175.106 174.900 -0.007 0.000 1.450 181 G CA 0.318 45.419 45.100 0.003 0.000 0.937 181 G HN 0.679 nan 8.290 nan 0.000 0.625 182 R N -0.039 120.456 120.500 -0.008 0.000 2.736 182 R HA 0.547 4.881 4.340 -0.011 0.000 0.250 182 R C -0.083 176.204 176.300 -0.022 0.000 1.098 182 R CA 0.709 56.793 56.100 -0.027 0.000 0.978 182 R CB 0.700 30.964 30.300 -0.060 0.000 1.263 182 R HN 2.346 nan 8.270 nan 0.000 0.460 183 G N 0.933 109.719 108.800 -0.023 0.000 2.315 183 G HA2 0.065 4.018 3.960 -0.011 0.000 0.296 183 G HA3 0.065 4.018 3.960 -0.011 0.000 0.296 183 G C -1.542 173.353 174.900 -0.009 0.000 1.289 183 G CA -0.427 44.660 45.100 -0.022 0.000 0.996 183 G HN 0.569 nan 8.290 nan 0.000 0.487 184 T N 0.231 114.774 114.554 -0.017 0.000 2.912 184 T HA 0.658 5.002 4.350 -0.011 0.000 0.299 184 T C -0.620 174.073 174.700 -0.012 0.000 1.052 184 T CA -0.558 61.532 62.100 -0.016 0.000 0.996 184 T CB 1.980 70.821 68.868 -0.045 0.000 1.070 184 T HN 0.768 nan 8.240 nan 0.000 0.465 185 K N 2.289 122.692 120.400 0.006 0.000 2.502 185 K HA 0.608 4.921 4.320 -0.011 0.000 0.254 185 K C -1.528 175.092 176.600 0.033 0.000 0.947 185 K CA -0.627 55.662 56.287 0.004 0.000 0.834 185 K CB 1.131 33.635 32.500 0.006 0.000 1.112 185 K HN 0.363 nan 8.250 nan 0.000 0.427 186 V N 6.739 126.669 119.914 0.026 0.000 2.318 186 V HA 0.317 4.430 4.120 -0.011 0.000 0.271 186 V C -0.006 176.099 176.094 0.018 0.000 1.030 186 V CA -0.624 61.717 62.300 0.068 0.000 0.844 186 V CB 0.677 32.553 31.823 0.088 0.000 1.015 186 V HN 0.710 nan 8.190 nan 0.000 0.460 187 I N 6.353 126.941 120.570 0.029 0.000 2.301 187 I HA 0.304 4.468 4.170 -0.011 0.000 0.292 187 I C -0.188 175.846 176.117 -0.139 0.000 1.046 187 I CA -0.180 61.071 61.300 -0.081 0.000 1.282 187 I CB 0.785 38.729 38.000 -0.094 0.000 1.409 187 I HN 0.363 nan 8.210 nan 0.000 0.484 188 L N 6.547 127.659 121.223 -0.186 0.000 2.261 188 L HA 0.297 4.631 4.340 -0.011 0.000 0.289 188 L C 0.174 176.897 176.870 -0.245 0.000 1.059 188 L CA -0.462 54.260 54.840 -0.196 0.000 0.816 188 L CB 0.039 41.971 42.059 -0.212 0.000 1.191 188 L HN 0.519 nan 8.230 nan 0.000 0.431 189 H N 5.591 124.621 119.070 -0.066 0.000 2.872 189 H HA 0.266 4.815 4.556 -0.011 0.000 0.273 189 H C 0.012 175.305 175.328 -0.058 0.000 1.205 189 H CA -0.462 55.566 56.048 -0.034 0.000 1.342 189 H CB 0.554 30.314 29.762 -0.004 0.000 1.469 189 H HN 0.453 nan 8.280 nan 0.000 0.487 190 L N 2.692 123.916 121.223 0.000 0.000 2.483 190 L HA 0.044 4.378 4.340 -0.011 0.000 0.276 190 L C 0.979 177.859 176.870 0.017 0.000 1.213 190 L CA 0.145 54.972 54.840 -0.021 0.000 0.843 190 L CB 0.475 42.526 42.059 -0.013 0.000 1.107 190 L HN 0.357 nan 8.230 nan 0.000 0.487 191 K N 1.414 121.818 120.400 0.007 0.000 2.258 191 K HA -0.011 4.303 4.320 -0.011 0.000 0.264 191 K C 0.963 177.580 176.600 0.028 0.000 1.007 191 K CA -0.227 56.076 56.287 0.026 0.000 0.941 191 K CB 0.752 33.268 32.500 0.027 0.000 0.966 191 K HN 0.551 nan 8.250 nan 0.000 0.480 192 E N 1.568 121.786 120.200 0.030 0.000 2.147 192 E HA -0.262 4.081 4.350 -0.011 0.000 0.199 192 E C 0.804 177.416 176.600 0.020 0.000 1.005 192 E CA 1.943 58.358 56.400 0.025 0.000 0.810 192 E CB 0.133 29.849 29.700 0.025 0.000 0.736 192 E HN 0.635 nan 8.360 nan 0.000 0.460 193 D N -0.750 119.664 120.400 0.023 0.000 2.325 193 D HA -0.072 4.561 4.640 -0.011 0.000 0.225 193 D C 0.546 176.853 176.300 0.012 0.000 1.096 193 D CA 0.167 54.176 54.000 0.016 0.000 0.844 193 D CB 0.239 41.055 40.800 0.025 0.000 0.925 193 D HN 0.117 nan 8.370 nan 0.000 0.513 194 Q N 0.275 120.090 119.800 0.026 0.000 2.165 194 Q HA 0.094 4.428 4.340 -0.011 0.000 0.245 194 Q C 1.113 177.136 176.000 0.039 0.000 0.841 194 Q CA 0.170 56.008 55.803 0.058 0.000 1.078 194 Q CB 0.654 29.467 28.738 0.125 0.000 1.169 194 Q HN 0.446 nan 8.270 nan 0.000 0.475 195 T N -2.372 112.175 114.554 -0.012 0.000 3.051 195 T HA -0.144 4.199 4.350 -0.011 0.000 0.269 195 T C 1.501 176.161 174.700 -0.066 0.000 1.127 195 T CA 1.060 63.152 62.100 -0.013 0.000 1.107 195 T CB -0.012 68.850 68.868 -0.010 0.000 0.898 195 T HN 0.517 nan 8.240 nan 0.000 0.517 196 E N 0.527 120.610 120.200 -0.195 0.000 2.209 196 E HA -0.233 4.110 4.350 -0.011 0.000 0.196 196 E C 0.937 177.372 176.600 -0.275 0.000 0.993 196 E CA 1.045 57.273 56.400 -0.286 0.000 0.819 196 E CB -0.771 28.664 29.700 -0.442 0.000 0.745 196 E HN 0.651 nan 8.360 nan 0.000 0.477 197 Y N 0.688 121.020 120.300 0.055 0.000 2.553 197 Y HA 0.155 4.674 4.550 -0.052 0.000 0.303 197 Y C 1.535 177.476 175.900 0.068 0.000 1.194 197 Y CA 0.364 58.524 58.100 0.100 0.000 1.305 197 Y CB 0.030 38.596 38.460 0.178 0.000 1.045 197 Y HN 0.070 nan 8.280 nan 0.000 0.514 198 L N -0.913 120.373 121.223 0.106 0.000 2.664 198 L HA 0.145 4.478 4.340 -0.011 0.000 0.233 198 L C 0.471 177.369 176.870 0.046 0.000 1.113 198 L CA 0.062 54.945 54.840 0.073 0.000 0.896 198 L CB 0.257 42.342 42.059 0.044 0.000 1.163 198 L HN -0.056 nan 8.230 nan 0.000 0.497 199 E N 1.178 121.394 120.200 0.027 0.000 2.259 199 E HA -0.035 4.309 4.350 -0.011 0.000 0.281 199 E C 0.566 177.183 176.600 0.028 0.000 1.037 199 E CA 0.092 56.500 56.400 0.013 0.000 0.854 199 E CB 1.732 31.422 29.700 -0.017 0.000 1.051 199 E HN 0.174 nan 8.360 nan 0.000 0.409 200 E N 4.003 124.219 120.200 0.026 0.000 2.097 200 E HA -0.255 4.088 4.350 -0.011 0.000 0.196 200 E C 1.420 178.033 176.600 0.021 0.000 1.000 200 E CA 1.346 57.764 56.400 0.029 0.000 0.804 200 E CB 0.241 29.956 29.700 0.025 0.000 0.740 200 E HN 0.355 nan 8.360 nan 0.000 0.454 201 R N -0.218 120.288 120.500 0.010 0.000 2.096 201 R HA -0.141 4.193 4.340 -0.011 0.000 0.235 201 R C 2.534 178.837 176.300 0.005 0.000 1.127 201 R CA 1.407 57.508 56.100 0.002 0.000 0.968 201 R CB -0.233 30.064 30.300 -0.006 0.000 0.861 201 R HN 0.012 nan 8.270 nan 0.000 0.440 202 R N 1.409 121.915 120.500 0.009 0.000 2.066 202 R HA -0.031 4.303 4.340 -0.011 0.000 0.232 202 R C 1.962 178.302 176.300 0.066 0.000 1.131 202 R CA 1.479 57.592 56.100 0.021 0.000 0.955 202 R CB -0.580 29.712 30.300 -0.014 0.000 0.851 202 R HN 0.173 nan 8.270 nan 0.000 0.432 203 I N 0.570 121.187 120.570 0.078 0.000 2.179 203 I HA -0.287 3.877 4.170 -0.011 0.000 0.242 203 I C 2.271 178.406 176.117 0.030 0.000 1.088 203 I CA 1.525 62.872 61.300 0.078 0.000 1.357 203 I CB -0.338 37.706 38.000 0.073 0.000 1.051 203 I HN 0.179 nan 8.210 nan 0.000 0.409 204 K N 0.530 120.940 120.400 0.017 0.000 2.063 204 K HA -0.274 4.040 4.320 -0.011 0.000 0.208 204 K C 2.104 178.693 176.600 -0.020 0.000 1.048 204 K CA 1.849 58.133 56.287 -0.004 0.000 0.928 204 K CB -0.218 32.279 32.500 -0.004 0.000 0.713 204 K HN 0.376 nan 8.250 nan 0.000 0.442 205 E N 1.082 121.275 120.200 -0.012 0.000 2.051 205 E HA -0.208 4.136 4.350 -0.011 0.000 0.192 205 E C 1.957 178.531 176.600 -0.044 0.000 0.991 205 E CA 1.203 57.585 56.400 -0.029 0.000 0.799 205 E CB -0.057 29.634 29.700 -0.014 0.000 0.748 205 E HN 0.270 nan 8.360 nan 0.000 0.449 206 I N 0.671 121.239 120.570 -0.003 0.000 2.286 206 I HA -0.233 3.930 4.170 -0.011 0.000 0.248 206 I C 2.408 178.511 176.117 -0.024 0.000 1.115 206 I CA 0.598 61.907 61.300 0.015 0.000 1.392 206 I CB -0.132 37.903 38.000 0.058 0.000 1.065 206 I HN 0.077 nan 8.210 nan 0.000 0.418 207 V N 1.084 120.973 119.914 -0.042 0.000 2.307 207 V HA -0.290 3.823 4.120 -0.011 0.000 0.245 207 V C 2.542 178.577 176.094 -0.099 0.000 1.045 207 V CA 1.923 64.188 62.300 -0.058 0.000 1.024 207 V CB -0.702 31.092 31.823 -0.049 0.000 0.651 207 V HN 0.429 nan 8.190 nan 0.000 0.449 208 K N 0.490 120.823 120.400 -0.111 0.000 2.097 208 K HA -0.253 4.061 4.320 -0.011 0.000 0.206 208 K C 2.271 178.748 176.600 -0.204 0.000 1.049 208 K CA 1.915 58.110 56.287 -0.153 0.000 0.933 208 K CB -0.120 32.308 32.500 -0.120 0.000 0.717 208 K HN 0.425 nan 8.250 nan 0.000 0.442 209 K N -0.660 119.603 120.400 -0.229 0.000 2.076 209 K HA -0.129 4.184 4.320 -0.011 0.000 0.204 209 K C 1.120 177.468 176.600 -0.421 0.000 1.051 209 K CA 1.586 57.653 56.287 -0.366 0.000 0.949 209 K CB 0.053 32.244 32.500 -0.514 0.000 0.726 209 K HN 0.360 nan 8.250 nan 0.000 0.443 210 H N -1.865 117.157 119.070 -0.080 0.000 2.874 210 H HA 0.252 4.786 4.556 -0.037 0.000 0.264 210 H C 0.095 175.382 175.328 -0.068 0.000 1.007 210 H CA 0.028 56.037 56.048 -0.064 0.000 1.207 210 H CB 1.210 30.930 29.762 -0.070 0.000 1.487 210 H HN 0.006 nan 8.280 nan 0.000 0.505 211 S N 0.196 115.891 115.700 -0.009 0.000 2.941 211 S HA 0.013 4.476 4.470 -0.011 0.000 0.251 211 S C 1.240 175.773 174.600 -0.111 0.000 1.029 211 S CA -0.281 57.902 58.200 -0.028 0.000 1.062 211 S CB 0.771 63.960 63.200 -0.019 0.000 0.977 211 S HN 0.337 nan 8.310 nan 0.000 0.552 212 Q N 0.336 119.972 119.800 -0.274 0.000 2.291 212 Q HA 0.005 4.338 4.340 -0.011 0.000 0.205 212 Q C -0.008 175.699 176.000 -0.488 0.000 0.970 212 Q CA 1.280 56.810 55.803 -0.455 0.000 0.876 212 Q CB -0.024 28.282 28.738 -0.719 0.000 0.935 212 Q HN 0.581 nan 8.270 nan 0.000 0.455 213 F N -0.011 119.937 119.950 -0.002 0.000 2.641 213 F HA 0.230 4.751 4.527 -0.009 0.000 0.302 213 F C 0.404 176.200 175.800 -0.006 0.000 1.098 213 F CA -0.590 57.405 58.000 -0.008 0.000 1.318 213 F CB 0.330 39.324 39.000 -0.010 0.000 1.035 213 F HN -0.098 nan 8.300 nan 0.000 0.551 214 I N 0.863 121.502 120.570 0.115 0.000 2.710 214 I HA -0.005 4.159 4.170 -0.011 0.000 0.286 214 I C 1.617 177.769 176.117 0.059 0.000 1.181 214 I CA 0.258 61.622 61.300 0.107 0.000 1.430 214 I CB 0.227 38.291 38.000 0.106 0.000 1.367 214 I HN 0.240 nan 8.210 nan 0.000 0.577 215 G N 6.584 115.375 108.800 -0.016 0.000 3.379 215 G HA2 0.126 4.080 3.960 -0.011 0.000 0.253 215 G HA3 0.126 4.080 3.960 -0.011 0.000 0.253 215 G C -0.257 174.293 174.900 -0.583 0.000 1.262 215 G CA 0.123 45.066 45.100 -0.262 0.000 0.959 215 G HN 0.502 nan 8.290 nan 0.000 0.524 216 Y N -0.482 119.843 120.300 0.042 0.000 2.504 216 Y HA 0.384 4.927 4.550 -0.012 0.000 0.344 216 Y C -2.167 173.767 175.900 0.057 0.000 1.023 216 Y CA -2.550 55.581 58.100 0.052 0.000 1.020 216 Y CB 2.243 40.736 38.460 0.055 0.000 1.282 216 Y HN -0.088 nan 8.280 nan 0.000 0.454 217 P HA 0.188 nan 4.420 nan 0.000 0.268 217 P C -0.628 176.755 177.300 0.139 0.000 1.204 217 P CA 0.478 63.671 63.100 0.155 0.000 0.768 217 P CB 1.073 32.872 31.700 0.164 0.000 0.842 218 I N 2.793 123.411 120.570 0.081 0.000 2.390 218 I HA 0.169 4.333 4.170 -0.011 0.000 0.283 218 I C 0.250 176.390 176.117 0.038 0.000 1.016 218 I CA -0.254 61.072 61.300 0.042 0.000 1.151 218 I CB 1.402 39.417 38.000 0.024 0.000 1.293 218 I HN 0.160 nan 8.210 nan 0.000 0.458 219 T N 7.020 121.598 114.554 0.040 0.000 2.749 219 T HA 0.346 4.690 4.350 -0.011 0.000 0.287 219 T C -0.359 174.432 174.700 0.151 0.000 0.970 219 T CA -0.356 61.806 62.100 0.103 0.000 0.980 219 T CB 1.310 70.272 68.868 0.157 0.000 0.924 219 T HN 0.216 nan 8.240 nan 0.000 0.456 220 L N 5.552 126.859 121.223 0.140 0.000 2.268 220 L HA 0.500 4.833 4.340 -0.011 0.000 0.289 220 L C -0.864 176.170 176.870 0.272 0.000 1.064 220 L CA -0.560 54.367 54.840 0.145 0.000 0.824 220 L CB -0.628 41.475 42.059 0.074 0.000 1.202 220 L HN 0.391 nan 8.230 nan 0.000 0.433 221 F N 4.295 124.231 119.950 -0.022 0.000 2.506 221 F HA 0.221 4.742 4.527 -0.010 0.000 0.351 221 F C 0.669 176.464 175.800 -0.008 0.000 1.136 221 F CA -0.203 57.787 58.000 -0.017 0.000 1.298 221 F CB 0.598 39.587 39.000 -0.018 0.000 1.145 221 F HN 0.165 nan 8.300 nan 0.000 0.593 222 V N 3.198 123.187 119.914 0.124 0.000 2.644 222 V HA 0.227 4.341 4.120 -0.011 0.000 0.295 222 V C 0.295 176.431 176.094 0.070 0.000 1.053 222 V CA -0.961 61.380 62.300 0.067 0.000 0.987 222 V CB 1.406 33.237 31.823 0.013 0.000 1.006 222 V HN 0.667 nan 8.190 nan 0.000 0.472 223 E N 0.000 120.233 120.200 0.056 0.000 2.725 223 E HA 0.000 4.344 4.350 -0.011 0.000 0.291 223 E CA 0.000 56.430 56.400 0.050 0.000 0.976 223 E CB 0.000 29.726 29.700 0.043 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440