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 2qfo_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 0.000 176.076 176.094 -0.029 0.000 1.182 17 V CA 0.000 62.311 62.300 0.019 0.000 1.235 17 V CB 0.000 31.824 31.823 0.001 0.000 1.184 18 E N 1.939 122.132 120.200 -0.012 0.000 2.175 18 E HA 0.653 5.003 4.350 0.000 0.000 0.278 18 E C -0.676 175.776 176.600 -0.247 0.000 0.969 18 E CA -0.526 55.772 56.400 -0.169 0.000 0.796 18 E CB 2.097 31.725 29.700 -0.121 0.000 1.104 18 E HN 0.651 nan 8.360 nan 0.000 0.395 19 T N 3.312 117.595 114.554 -0.452 0.000 2.797 19 T HA 0.483 4.833 4.350 0.000 0.000 0.279 19 T C -0.868 173.402 174.700 -0.717 0.000 0.991 19 T CA -0.494 61.349 62.100 -0.429 0.000 0.979 19 T CB 0.261 68.951 68.868 -0.295 0.000 0.943 19 T HN 0.195 nan 8.240 nan 0.000 0.444 20 F N 1.074 120.569 119.950 -0.759 0.000 2.579 20 F HA 0.736 5.263 4.527 0.000 0.000 0.324 20 F C 0.382 175.678 175.800 -0.840 0.000 1.058 20 F CA -1.363 56.129 58.000 -0.848 0.000 0.944 20 F CB 1.339 39.588 39.000 -1.251 0.000 1.245 20 F HN 0.584 nan 8.300 nan 0.000 0.477 21 A N 1.490 124.149 122.820 -0.268 0.000 2.301 21 A HA 0.675 4.995 4.320 0.000 0.000 0.312 21 A C -1.004 176.588 177.584 0.014 0.000 1.182 21 A CA -0.430 51.518 52.037 -0.147 0.000 0.826 21 A CB 0.043 19.022 19.000 -0.035 0.000 1.134 21 A HN 0.508 nan 8.150 nan 0.000 0.501 22 F N 1.036 121.109 119.950 0.205 0.000 2.506 22 F HA 0.140 4.667 4.527 0.000 0.000 0.351 22 F C 1.440 177.335 175.800 0.157 0.000 1.136 22 F CA 0.738 58.912 58.000 0.290 0.000 1.298 22 F CB 0.597 39.729 39.000 0.219 0.000 1.145 22 F HN 0.614 nan 8.300 nan 0.000 0.593 23 Q N 1.285 121.302 119.800 0.362 0.000 2.432 23 Q HA 0.191 4.531 4.340 0.000 0.000 0.264 23 Q C 1.257 177.340 176.000 0.139 0.000 1.035 23 Q CA 0.150 56.069 55.803 0.194 0.000 0.908 23 Q CB 0.818 29.644 28.738 0.147 0.000 1.280 23 Q HN 0.875 nan 8.270 nan 0.000 0.455 24 A N 2.654 125.525 122.820 0.085 0.000 1.896 24 A HA -0.328 3.992 4.320 0.000 0.000 0.220 24 A C 1.729 179.320 177.584 0.011 0.000 1.206 24 A CA 2.274 54.339 52.037 0.046 0.000 0.647 24 A CB -0.559 18.458 19.000 0.029 0.000 0.828 24 A HN 0.851 nan 8.150 nan 0.000 0.455 25 E N -0.355 119.846 120.200 0.001 0.000 2.070 25 E HA -0.181 4.169 4.350 0.000 0.000 0.197 25 E C 1.726 178.270 176.600 -0.095 0.000 1.004 25 E CA 1.498 57.876 56.400 -0.036 0.000 0.805 25 E CB -0.452 29.234 29.700 -0.024 0.000 0.744 25 E HN 0.649 nan 8.360 nan 0.000 0.451 26 I N 0.630 121.134 120.570 -0.110 0.000 2.315 26 I HA -0.185 3.985 4.170 0.000 0.000 0.248 26 I C 2.144 178.063 176.117 -0.331 0.000 1.117 26 I CA 1.206 62.329 61.300 -0.295 0.000 1.404 26 I CB -0.731 37.116 38.000 -0.255 0.000 1.071 26 I HN 0.066 nan 8.210 nan 0.000 0.419 27 A N -0.268 122.468 122.820 -0.141 0.000 1.902 27 A HA -0.288 4.032 4.320 0.000 0.000 0.217 27 A C 2.362 179.869 177.584 -0.129 0.000 1.181 27 A CA 1.926 53.896 52.037 -0.112 0.000 0.623 27 A CB -0.759 18.263 19.000 0.037 0.000 0.818 27 A HN 0.536 nan 8.150 nan 0.000 0.443 28 Q N -0.860 118.881 119.800 -0.099 0.000 2.084 28 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 28 Q C 2.021 177.954 176.000 -0.111 0.000 0.978 28 Q CA 1.713 57.464 55.803 -0.087 0.000 0.844 28 Q CB -0.251 28.446 28.738 -0.069 0.000 0.898 28 Q HN 0.535 nan 8.270 nan 0.000 0.426 29 L N 0.542 121.677 121.223 -0.147 0.000 2.017 29 L HA -0.177 4.163 4.340 0.000 0.000 0.208 29 L C 2.248 179.036 176.870 -0.137 0.000 1.073 29 L CA 1.898 56.660 54.840 -0.131 0.000 0.745 29 L CB -0.427 41.512 42.059 -0.201 0.000 0.894 29 L HN 0.322 nan 8.230 nan 0.000 0.432 30 M N -1.518 117.934 119.600 -0.246 0.000 2.159 30 M HA -0.197 4.283 4.480 0.000 0.000 0.263 30 M C 2.495 178.714 176.300 -0.135 0.000 1.063 30 M CA 1.840 56.999 55.300 -0.235 0.000 1.110 30 M CB -0.486 31.848 32.600 -0.443 0.000 1.374 30 M HN 0.436 nan 8.290 nan 0.000 0.411 31 S N 0.856 116.487 115.700 -0.116 0.000 2.382 31 S HA -0.131 4.339 4.470 0.000 0.000 0.228 31 S C 1.806 176.385 174.600 -0.035 0.000 1.027 31 S CA 1.070 59.233 58.200 -0.062 0.000 0.991 31 S CB -0.247 62.922 63.200 -0.052 0.000 0.823 31 S HN 0.494 nan 8.310 nan 0.000 0.469 32 L N 0.899 122.096 121.223 -0.044 0.000 2.017 32 L HA -0.048 4.292 4.340 0.000 0.000 0.208 32 L C 2.104 178.972 176.870 -0.004 0.000 1.073 32 L CA 1.347 56.167 54.840 -0.034 0.000 0.745 32 L CB -0.336 41.685 42.059 -0.064 0.000 0.894 32 L HN 0.310 nan 8.230 nan 0.000 0.432 33 I N 0.230 120.808 120.570 0.013 0.000 2.226 33 I HA -0.305 3.865 4.170 0.000 0.000 0.245 33 I C 2.493 178.647 176.117 0.062 0.000 1.100 33 I CA 1.743 63.072 61.300 0.048 0.000 1.374 33 I CB -0.864 37.186 38.000 0.083 0.000 1.057 33 I HN 0.350 nan 8.210 nan 0.000 0.413 34 I N 0.532 121.132 120.570 0.049 0.000 2.500 34 I HA -0.186 3.984 4.170 0.000 0.000 0.252 34 I C 1.827 177.982 176.117 0.064 0.000 1.142 34 I CA 0.839 62.177 61.300 0.064 0.000 1.451 34 I CB -0.248 37.780 38.000 0.047 0.000 1.093 34 I HN 0.249 nan 8.210 nan 0.000 0.430 35 N N -0.208 118.522 118.700 0.050 0.000 2.322 35 N HA 0.053 4.793 4.740 0.000 0.000 0.181 35 N C 0.392 175.954 175.510 0.088 0.000 1.088 35 N CA 0.343 53.430 53.050 0.062 0.000 0.885 35 N CB 0.342 38.851 38.487 0.037 0.000 1.013 35 N HN 0.151 nan 8.380 nan 0.000 0.472 36 T N 1.726 116.328 114.554 0.080 0.000 2.851 36 T HA 0.088 4.438 4.350 0.000 0.000 0.298 36 T C -0.165 174.644 174.700 0.180 0.000 0.977 36 T CA -0.301 61.864 62.100 0.109 0.000 1.126 36 T CB 0.442 69.341 68.868 0.051 0.000 0.916 36 T HN -0.013 nan 8.240 nan 0.000 0.529 37 F N 5.038 125.043 119.950 0.091 0.000 2.502 37 F HA 0.386 4.913 4.527 0.000 0.000 0.371 37 F C -0.612 175.307 175.800 0.197 0.000 1.083 37 F CA -0.851 57.215 58.000 0.110 0.000 1.174 37 F CB -0.057 38.986 39.000 0.072 0.000 1.096 37 F HN 0.545 nan 8.300 nan 0.000 0.545 38 Y N 4.687 124.647 120.300 -0.565 0.000 2.274 38 Y HA 0.212 4.762 4.550 0.000 0.000 0.323 38 Y C 0.216 175.864 175.900 -0.420 0.000 1.171 38 Y CA -0.734 57.132 58.100 -0.390 0.000 1.163 38 Y CB 1.139 39.519 38.460 -0.133 0.000 1.183 38 Y HN 0.514 nan 8.280 nan 0.000 0.424 39 S N 2.761 117.976 115.700 -0.807 0.000 2.428 39 S HA -0.118 4.352 4.470 0.000 0.000 0.230 39 S C 1.028 175.371 174.600 -0.428 0.000 1.014 39 S CA 0.758 58.638 58.200 -0.533 0.000 0.957 39 S CB -0.196 62.782 63.200 -0.370 0.000 0.784 39 S HN 0.759 nan 8.310 nan 0.000 0.499 40 N N 1.556 119.795 118.700 -0.768 0.000 3.115 40 N HA 0.046 4.786 4.740 0.000 0.000 0.305 40 N C 0.764 176.222 175.510 -0.086 0.000 1.305 40 N CA -0.085 52.712 53.050 -0.422 0.000 1.154 40 N CB 0.006 38.201 38.487 -0.486 0.000 1.454 40 N HN 0.330 nan 8.380 nan 0.000 0.551 41 K N 0.375 120.785 120.400 0.018 0.000 2.283 41 K HA -0.164 4.156 4.320 0.000 0.000 0.202 41 K C 1.666 178.384 176.600 0.197 0.000 1.048 41 K CA 0.951 57.327 56.287 0.148 0.000 0.948 41 K CB 0.105 32.680 32.500 0.126 0.000 0.742 41 K HN 0.558 nan 8.250 nan 0.000 0.458 42 E N 1.622 121.938 120.200 0.194 0.000 2.331 42 E HA -0.214 4.136 4.350 0.000 0.000 0.199 42 E C 1.639 178.171 176.600 -0.112 0.000 1.008 42 E CA 1.227 57.700 56.400 0.121 0.000 0.843 42 E CB -0.690 29.160 29.700 0.250 0.000 0.761 42 E HN 0.475 nan 8.360 nan 0.000 0.507 43 I N -0.312 120.215 120.570 -0.072 0.000 3.083 43 I HA -0.079 4.091 4.170 0.000 0.000 0.273 43 I C 2.143 178.127 176.117 -0.222 0.000 1.297 43 I CA 0.525 61.684 61.300 -0.236 0.000 1.452 43 I CB -0.948 36.952 38.000 -0.166 0.000 1.078 43 I HN 0.145 nan 8.210 nan 0.000 0.484 44 F N 0.401 120.247 119.950 -0.173 0.000 2.161 44 F HA -0.115 4.412 4.527 0.000 0.000 0.300 44 F C 2.020 177.712 175.800 -0.180 0.000 1.089 44 F CA 1.306 59.191 58.000 -0.192 0.000 1.282 44 F CB -1.094 37.757 39.000 -0.249 0.000 1.010 44 F HN 0.098 nan 8.300 nan 0.000 0.485 45 L N 0.624 120.951 121.223 -1.493 0.000 2.017 45 L HA -0.196 4.144 4.340 0.000 0.000 0.208 45 L C 3.008 179.629 176.870 -0.416 0.000 1.073 45 L CA 1.920 56.161 54.840 -0.998 0.000 0.745 45 L CB -0.536 40.938 42.059 -0.975 0.000 0.894 45 L HN 0.313 nan 8.230 nan 0.000 0.432 46 R N -0.198 120.097 120.500 -0.341 0.000 2.091 46 R HA -0.206 4.134 4.340 0.000 0.000 0.238 46 R C 1.979 178.193 176.300 -0.143 0.000 1.136 46 R CA 1.617 57.605 56.100 -0.187 0.000 0.959 46 R CB -0.081 30.099 30.300 -0.200 0.000 0.856 46 R HN 0.349 nan 8.270 nan 0.000 0.437 47 E N 0.852 120.959 120.200 -0.155 0.000 2.072 47 E HA -0.159 4.191 4.350 0.000 0.000 0.191 47 E C 2.140 178.698 176.600 -0.070 0.000 0.985 47 E CA 1.047 57.388 56.400 -0.098 0.000 0.801 47 E CB -0.205 29.445 29.700 -0.084 0.000 0.750 47 E HN 0.450 nan 8.360 nan 0.000 0.452 48 L N 0.269 121.445 121.223 -0.078 0.000 2.109 48 L HA -0.054 4.286 4.340 0.000 0.000 0.207 48 L C 2.527 179.370 176.870 -0.044 0.000 1.086 48 L CA 0.667 55.484 54.840 -0.039 0.000 0.760 48 L CB -0.324 41.722 42.059 -0.021 0.000 0.910 48 L HN 0.065 nan 8.230 nan 0.000 0.437 49 I N -0.856 119.674 120.570 -0.066 0.000 2.315 49 I HA -0.279 3.891 4.170 0.000 0.000 0.248 49 I C 2.817 178.922 176.117 -0.019 0.000 1.117 49 I CA 1.140 62.416 61.300 -0.041 0.000 1.404 49 I CB -0.158 37.814 38.000 -0.047 0.000 1.071 49 I HN 0.215 nan 8.210 nan 0.000 0.419 50 S N 0.929 116.611 115.700 -0.029 0.000 2.368 50 S HA -0.188 4.282 4.470 0.000 0.000 0.224 50 S C 1.706 176.295 174.600 -0.020 0.000 1.029 50 S CA 1.806 59.997 58.200 -0.016 0.000 0.988 50 S CB -0.451 62.730 63.200 -0.031 0.000 0.838 50 S HN 0.481 nan 8.310 nan 0.000 0.462 51 N N 0.275 118.956 118.700 -0.031 0.000 2.120 51 N HA -0.061 4.679 4.740 0.000 0.000 0.188 51 N C 1.897 177.374 175.510 -0.054 0.000 1.024 51 N CA 1.391 54.416 53.050 -0.041 0.000 0.852 51 N CB -0.178 38.288 38.487 -0.035 0.000 1.003 51 N HN 0.295 nan 8.380 nan 0.000 0.424 52 S N 0.116 115.785 115.700 -0.052 0.000 2.356 52 S HA -0.133 4.337 4.470 0.000 0.000 0.223 52 S C 2.060 176.596 174.600 -0.107 0.000 1.032 52 S CA 0.832 58.984 58.200 -0.079 0.000 1.005 52 S CB -0.310 62.852 63.200 -0.063 0.000 0.867 52 S HN 0.302 nan 8.310 nan 0.000 0.449 53 S N 1.380 117.058 115.700 -0.036 0.000 2.370 53 S HA -0.185 4.285 4.470 0.000 0.000 0.226 53 S C 1.480 176.091 174.600 0.018 0.000 1.033 53 S CA 1.580 59.805 58.200 0.041 0.000 1.011 53 S CB -0.595 62.702 63.200 0.161 0.000 0.852 53 S HN 0.400 nan 8.310 nan 0.000 0.457 54 D N 1.309 121.707 120.400 -0.003 0.000 2.117 54 D HA -0.007 4.633 4.640 0.000 0.000 0.197 54 D C 2.210 178.484 176.300 -0.044 0.000 0.987 54 D CA 1.334 55.327 54.000 -0.011 0.000 0.829 54 D CB -0.682 40.102 40.800 -0.027 0.000 0.961 54 D HN 0.504 nan 8.370 nan 0.000 0.460 55 A N 0.415 123.186 122.820 -0.082 0.000 1.930 55 A HA -0.088 4.232 4.320 0.000 0.000 0.217 55 A C 2.360 179.861 177.584 -0.138 0.000 1.175 55 A CA 0.794 52.772 52.037 -0.099 0.000 0.627 55 A CB -0.652 18.281 19.000 -0.112 0.000 0.815 55 A HN 0.197 nan 8.150 nan 0.000 0.443 56 L N -0.626 120.452 121.223 -0.242 0.000 2.109 56 L HA -0.150 4.190 4.340 0.000 0.000 0.207 56 L C 2.021 178.797 176.870 -0.156 0.000 1.086 56 L CA 1.189 55.788 54.840 -0.401 0.000 0.760 56 L CB -0.548 40.851 42.059 -1.099 0.000 0.910 56 L HN 0.263 nan 8.230 nan 0.000 0.437 57 D N 0.370 120.773 120.400 0.004 0.000 2.123 57 D HA -0.176 4.464 4.640 0.000 0.000 0.196 57 D C 2.174 178.530 176.300 0.094 0.000 0.992 57 D CA 1.204 55.289 54.000 0.142 0.000 0.833 57 D CB -0.038 40.833 40.800 0.118 0.000 0.954 57 D HN 0.260 nan 8.370 nan 0.000 0.455 58 K N 0.037 120.459 120.400 0.036 0.000 2.032 58 K HA -0.137 4.183 4.320 0.000 0.000 0.209 58 K C 2.137 178.772 176.600 0.058 0.000 1.048 58 K CA 0.666 56.983 56.287 0.051 0.000 0.927 58 K CB -0.179 32.330 32.500 0.015 0.000 0.712 58 K HN 0.070 nan 8.250 nan 0.000 0.441 59 I N 1.431 121.998 120.570 -0.005 0.000 2.315 59 I HA -0.204 3.966 4.170 0.000 0.000 0.248 59 I C 2.273 178.394 176.117 0.007 0.000 1.117 59 I CA 1.238 62.520 61.300 -0.030 0.000 1.404 59 I CB -0.182 37.763 38.000 -0.091 0.000 1.071 59 I HN -0.019 nan 8.210 nan 0.000 0.419 60 R N -0.120 120.406 120.500 0.044 0.000 2.073 60 R HA -0.269 4.071 4.340 0.000 0.000 0.234 60 R C 2.258 178.615 176.300 0.095 0.000 1.134 60 R CA 2.140 58.289 56.100 0.080 0.000 0.952 60 R CB -1.484 28.909 30.300 0.155 0.000 0.850 60 R HN 0.477 nan 8.270 nan 0.000 0.433 61 Y N 1.392 121.702 120.300 0.016 0.000 2.200 61 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 61 Y C 1.780 177.681 175.900 0.002 0.000 1.137 61 Y CA 2.147 60.253 58.100 0.011 0.000 1.163 61 Y CB 0.003 38.470 38.460 0.011 0.000 0.988 61 Y HN 0.271 nan 8.280 nan 0.000 0.518 62 E N -0.683 119.535 120.200 0.029 0.000 2.110 62 E HA -0.190 4.160 4.350 0.000 0.000 0.193 62 E C 2.250 178.791 176.600 -0.098 0.000 0.988 62 E CA 1.480 57.853 56.400 -0.045 0.000 0.804 62 E CB -0.296 29.410 29.700 0.010 0.000 0.745 62 E HN 0.554 nan 8.360 nan 0.000 0.458 63 S N 0.942 116.599 115.700 -0.072 0.000 2.469 63 S HA -0.069 4.401 4.470 0.000 0.000 0.238 63 S C 2.012 176.557 174.600 -0.092 0.000 0.998 63 S CA 0.446 58.605 58.200 -0.068 0.000 0.957 63 S CB -0.387 62.788 63.200 -0.042 0.000 0.764 63 S HN 0.172 nan 8.310 nan 0.000 0.514 64 L N 1.668 122.800 121.223 -0.152 0.000 2.093 64 L HA -0.056 4.284 4.340 0.000 0.000 0.208 64 L C 2.911 179.690 176.870 -0.152 0.000 1.085 64 L CA 1.645 56.384 54.840 -0.169 0.000 0.755 64 L CB -1.005 40.885 42.059 -0.282 0.000 0.904 64 L HN 0.626 nan 8.230 nan 0.000 0.435 65 T N -5.734 108.718 114.554 -0.169 0.000 3.022 65 T HA 0.047 4.397 4.350 0.000 0.000 0.250 65 T C 0.340 174.995 174.700 -0.075 0.000 1.060 65 T CA -0.148 61.882 62.100 -0.117 0.000 1.013 65 T CB 0.291 69.084 68.868 -0.125 0.000 0.982 65 T HN 0.021 nan 8.240 nan 0.000 0.508 66 D N 1.258 121.615 120.400 -0.072 0.000 2.381 66 D HA 0.362 5.002 4.640 0.000 0.000 0.245 66 D C -2.439 173.834 176.300 -0.045 0.000 1.297 66 D CA -2.183 51.788 54.000 -0.048 0.000 0.931 66 D CB 1.880 42.657 40.800 -0.038 0.000 1.334 66 D HN -0.129 nan 8.370 nan 0.000 0.535 67 P HA -0.148 nan 4.420 nan 0.000 0.218 67 P C 1.438 178.721 177.300 -0.029 0.000 1.148 67 P CA 1.087 64.167 63.100 -0.033 0.000 0.822 67 P CB 0.224 31.908 31.700 -0.027 0.000 0.784 68 S N -0.765 114.920 115.700 -0.026 0.000 2.469 68 S HA -0.138 4.332 4.470 0.000 0.000 0.238 68 S C 1.773 176.356 174.600 -0.029 0.000 0.998 68 S CA 0.858 59.044 58.200 -0.023 0.000 0.957 68 S CB -0.881 62.309 63.200 -0.017 0.000 0.764 68 S HN 0.062 nan 8.310 nan 0.000 0.514 69 K N 1.153 121.531 120.400 -0.037 0.000 2.280 69 K HA 0.104 4.424 4.320 0.000 0.000 0.202 69 K C 1.490 178.056 176.600 -0.057 0.000 1.047 69 K CA 0.775 57.032 56.287 -0.050 0.000 0.942 69 K CB -0.451 32.017 32.500 -0.054 0.000 0.739 69 K HN 0.509 nan 8.250 nan 0.000 0.457 70 L N 0.759 121.955 121.223 -0.045 0.000 2.628 70 L HA 0.022 4.362 4.340 0.000 0.000 0.229 70 L C 0.895 177.744 176.870 -0.035 0.000 1.137 70 L CA -0.135 54.678 54.840 -0.044 0.000 0.909 70 L CB -0.004 42.034 42.059 -0.035 0.000 1.137 70 L HN -0.076 nan 8.230 nan 0.000 0.470 71 D N 0.238 120.619 120.400 -0.031 0.000 2.263 71 D HA -0.132 4.508 4.640 0.000 0.000 0.208 71 D C 1.999 178.285 176.300 -0.023 0.000 0.971 71 D CA 1.370 55.357 54.000 -0.022 0.000 0.867 71 D CB 0.167 40.956 40.800 -0.018 0.000 0.929 71 D HN 0.327 nan 8.370 nan 0.000 0.492 72 S N -0.799 114.881 115.700 -0.034 0.000 2.634 72 S HA 0.422 4.892 4.470 0.000 0.000 0.221 72 S C 0.886 175.463 174.600 -0.038 0.000 0.952 72 S CA 0.040 58.219 58.200 -0.034 0.000 0.930 72 S CB 0.558 63.731 63.200 -0.046 0.000 0.780 72 S HN 0.231 nan 8.310 nan 0.000 0.498 73 G N 0.849 109.627 108.800 -0.037 0.000 2.621 73 G HA2 0.088 4.048 3.960 0.000 0.000 0.355 73 G HA3 0.088 4.048 3.960 0.000 0.000 0.355 73 G C -0.244 174.627 174.900 -0.048 0.000 1.509 73 G CA -0.881 44.195 45.100 -0.039 0.000 1.000 73 G HN 0.109 nan 8.290 nan 0.000 0.646 74 K N 0.211 120.594 120.400 -0.028 0.000 2.323 74 K HA 0.075 4.395 4.320 0.000 0.000 0.197 74 K C 0.696 177.282 176.600 -0.023 0.000 1.043 74 K CA 0.406 56.680 56.287 -0.022 0.000 0.997 74 K CB 0.470 32.968 32.500 -0.003 0.000 0.807 74 K HN 0.652 nan 8.250 nan 0.000 0.497 75 E N 1.879 122.060 120.200 -0.031 0.000 2.257 75 E HA 0.111 4.461 4.350 0.000 0.000 0.278 75 E C -0.684 175.794 176.600 -0.203 0.000 1.049 75 E CA 0.037 56.420 56.400 -0.029 0.000 0.876 75 E CB 0.705 30.454 29.700 0.081 0.000 1.035 75 E HN 0.086 nan 8.360 nan 0.000 0.419 76 L N 5.443 126.605 121.223 -0.101 0.000 2.301 76 L HA 0.377 4.717 4.340 0.000 0.000 0.278 76 L C -0.483 176.363 176.870 -0.040 0.000 1.022 76 L CA -0.636 54.108 54.840 -0.160 0.000 0.854 76 L CB -0.302 41.753 42.059 -0.007 0.000 1.226 76 L HN 0.689 nan 8.230 nan 0.000 0.429 77 H N 1.932 120.994 119.070 -0.014 0.000 2.933 77 H HA 0.714 5.270 4.556 0.000 0.000 0.310 77 H C -1.215 174.106 175.328 -0.012 0.000 1.351 77 H CA -1.073 54.998 56.048 0.039 0.000 1.137 77 H CB 1.389 31.194 29.762 0.071 0.000 1.853 77 H HN 0.254 nan 8.280 nan 0.000 0.539 78 I N 0.823 121.566 120.570 0.288 0.000 2.498 78 I HA 0.349 4.519 4.170 0.000 0.000 0.290 78 I C -0.908 175.277 176.117 0.113 0.000 1.032 78 I CA -0.523 60.871 61.300 0.156 0.000 1.073 78 I CB 1.859 39.906 38.000 0.079 0.000 1.251 78 I HN 0.551 nan 8.210 nan 0.000 0.426 79 N N 6.559 125.288 118.700 0.050 0.000 2.321 79 N HA 0.640 5.380 4.740 0.000 0.000 0.299 79 N C -1.383 174.023 175.510 -0.173 0.000 1.048 79 N CA -0.754 52.261 53.050 -0.058 0.000 0.836 79 N CB 2.279 40.672 38.487 -0.157 0.000 1.269 79 N HN 0.334 nan 8.380 nan 0.000 0.486 80 L N 3.455 124.576 121.223 -0.170 0.000 2.305 80 L HA 0.563 4.903 4.340 0.000 0.000 0.284 80 L C -0.741 175.969 176.870 -0.265 0.000 1.013 80 L CA -0.581 54.169 54.840 -0.151 0.000 0.819 80 L CB 1.119 43.155 42.059 -0.039 0.000 1.227 80 L HN 0.448 nan 8.230 nan 0.000 0.417 81 I N 5.455 125.851 120.570 -0.291 0.000 2.466 81 I HA 0.335 4.505 4.170 0.000 0.000 0.279 81 I C -2.341 173.716 176.117 -0.100 0.000 1.033 81 I CA -1.680 59.446 61.300 -0.291 0.000 1.123 81 I CB 1.887 39.609 38.000 -0.463 0.000 1.237 81 I HN 0.332 nan 8.210 nan 0.000 0.460 82 P HA 0.220 nan 4.420 nan 0.000 0.286 82 P C -1.126 176.186 177.300 0.020 0.000 1.261 82 P CA -0.525 62.584 63.100 0.014 0.000 0.821 82 P CB 1.717 33.444 31.700 0.045 0.000 1.013 83 N N 2.421 121.128 118.700 0.011 0.000 2.581 83 N HA 0.102 4.842 4.740 0.000 0.000 0.279 83 N C 0.539 176.059 175.510 0.017 0.000 1.124 83 N CA -0.307 52.753 53.050 0.017 0.000 0.833 83 N CB 1.092 39.582 38.487 0.005 0.000 1.338 83 N HN 0.183 nan 8.380 nan 0.000 0.533 84 K N 1.462 121.876 120.400 0.024 0.000 2.211 84 K HA -0.122 4.198 4.320 0.000 0.000 0.203 84 K C 1.067 177.680 176.600 0.022 0.000 1.050 84 K CA 1.304 57.604 56.287 0.022 0.000 0.945 84 K CB 0.371 32.884 32.500 0.021 0.000 0.732 84 K HN 0.425 nan 8.250 nan 0.000 0.451 85 Q N 0.907 120.721 119.800 0.023 0.000 2.046 85 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 85 Q C 1.239 177.256 176.000 0.029 0.000 0.975 85 Q CA 1.482 57.300 55.803 0.025 0.000 0.836 85 Q CB 0.027 28.781 28.738 0.026 0.000 0.896 85 Q HN 0.263 nan 8.270 nan 0.000 0.428 86 D N -0.688 119.729 120.400 0.028 0.000 2.350 86 D HA 0.037 4.677 4.640 0.000 0.000 0.213 86 D C -0.148 176.174 176.300 0.037 0.000 1.031 86 D CA 0.055 54.078 54.000 0.038 0.000 0.861 86 D CB 0.173 40.992 40.800 0.032 0.000 0.926 86 D HN 0.137 nan 8.370 nan 0.000 0.520 87 R N 1.091 121.605 120.500 0.023 0.000 3.267 87 R HA -0.159 4.181 4.340 0.000 0.000 0.254 87 R C -1.036 175.261 176.300 -0.005 0.000 0.993 87 R CA 0.894 57.006 56.100 0.021 0.000 0.670 87 R CB -2.212 28.109 30.300 0.036 0.000 1.125 87 R HN 0.318 nan 8.270 nan 0.000 0.434 88 T N -1.683 112.848 114.554 -0.038 0.000 2.893 88 T HA 0.648 4.998 4.350 0.000 0.000 0.291 88 T C -0.573 174.084 174.700 -0.071 0.000 1.028 88 T CA -1.124 60.910 62.100 -0.110 0.000 0.995 88 T CB 2.295 71.039 68.868 -0.207 0.000 1.051 88 T HN 0.169 nan 8.240 nan 0.000 0.470 89 L N 1.924 123.100 121.223 -0.078 0.000 2.343 89 L HA 0.688 5.028 4.340 0.000 0.000 0.278 89 L C -0.670 176.164 176.870 -0.060 0.000 0.996 89 L CA -0.058 54.765 54.840 -0.028 0.000 0.831 89 L CB 1.825 43.914 42.059 0.050 0.000 1.232 89 L HN 0.953 nan 8.230 nan 0.000 0.413 90 T N 6.124 120.630 114.554 -0.079 0.000 2.797 90 T HA 0.634 4.984 4.350 0.000 0.000 0.279 90 T C -0.453 174.191 174.700 -0.094 0.000 0.991 90 T CA -0.090 61.956 62.100 -0.090 0.000 0.979 90 T CB 1.044 69.844 68.868 -0.113 0.000 0.943 90 T HN 0.329 nan 8.240 nan 0.000 0.444 91 I N 3.538 124.073 120.570 -0.058 0.000 2.328 91 I HA 0.383 4.553 4.170 0.000 0.000 0.287 91 I C -0.331 175.753 176.117 -0.054 0.000 1.012 91 I CA -0.477 60.790 61.300 -0.055 0.000 1.195 91 I CB 1.381 39.367 38.000 -0.023 0.000 1.350 91 I HN 0.319 nan 8.210 nan 0.000 0.464 92 V N 5.737 125.609 119.914 -0.070 0.000 2.513 92 V HA 0.633 4.753 4.120 0.000 0.000 0.299 92 V C -0.662 175.431 176.094 -0.001 0.000 1.035 92 V CA -0.570 61.706 62.300 -0.040 0.000 0.889 92 V CB 1.904 33.696 31.823 -0.052 0.000 0.988 92 V HN 0.868 nan 8.190 nan 0.000 0.440 93 D N 1.082 121.470 120.400 -0.020 0.000 2.581 93 D HA 0.489 5.129 4.640 0.000 0.000 0.232 93 D C 0.013 176.253 176.300 -0.101 0.000 1.143 93 D CA -0.462 53.508 54.000 -0.050 0.000 0.881 93 D CB 1.986 42.728 40.800 -0.096 0.000 1.500 93 D HN 0.490 nan 8.370 nan 0.000 0.458 94 T N -1.410 113.024 114.554 -0.201 0.000 3.242 94 T HA 0.544 4.894 4.350 0.000 0.000 0.253 94 T C 0.892 175.461 174.700 -0.217 0.000 0.946 94 T CA -0.515 61.450 62.100 -0.226 0.000 0.944 94 T CB -0.252 68.395 68.868 -0.369 0.000 1.122 94 T HN 0.547 nan 8.240 nan 0.000 0.546 95 G N 0.817 109.503 108.800 -0.191 0.000 2.489 95 G HA2 0.434 4.394 3.960 0.000 0.000 0.271 95 G HA3 0.434 4.394 3.960 0.000 0.000 0.271 95 G C 0.822 175.633 174.900 -0.148 0.000 1.427 95 G CA -0.770 44.219 45.100 -0.185 0.000 1.057 95 G HN 0.445 nan 8.290 nan 0.000 0.532 96 I N -0.233 120.261 120.570 -0.128 0.000 2.614 96 I HA 0.153 4.323 4.170 0.000 0.000 0.258 96 I C 1.450 177.487 176.117 -0.132 0.000 1.189 96 I CA 1.490 62.702 61.300 -0.147 0.000 1.462 96 I CB -0.527 37.423 38.000 -0.083 0.000 1.092 96 I HN 0.954 nan 8.210 nan 0.000 0.442 97 G N 0.895 109.663 108.800 -0.054 0.000 2.741 97 G HA2 -0.264 3.696 3.960 0.000 0.000 0.222 97 G HA3 -0.264 3.696 3.960 0.000 0.000 0.222 97 G C -0.455 174.515 174.900 0.117 0.000 1.364 97 G CA -0.128 44.978 45.100 0.011 0.000 0.866 97 G HN 0.247 nan 8.290 nan 0.000 0.555 98 M N 0.810 120.469 119.600 0.099 0.000 2.446 98 M HA 0.480 4.960 4.480 0.000 0.000 0.294 98 M C 0.684 176.997 176.300 0.021 0.000 1.158 98 M CA -0.373 54.944 55.300 0.029 0.000 0.899 98 M CB 2.622 35.166 32.600 -0.093 0.000 1.687 98 M HN 1.074 nan 8.290 nan 0.000 0.455 99 T N -1.917 112.563 114.554 -0.124 0.000 2.816 99 T HA 0.274 4.624 4.350 0.000 0.000 0.282 99 T C 0.934 175.550 174.700 -0.140 0.000 0.993 99 T CA -0.641 61.386 62.100 -0.122 0.000 0.994 99 T CB 1.366 70.086 68.868 -0.246 0.000 1.025 99 T HN 0.824 nan 8.240 nan 0.000 0.529 100 K N 0.226 120.501 120.400 -0.208 0.000 2.063 100 K HA -0.118 4.202 4.320 0.000 0.000 0.208 100 K C 2.437 178.868 176.600 -0.282 0.000 1.048 100 K CA 1.288 57.295 56.287 -0.468 0.000 0.928 100 K CB -0.850 31.198 32.500 -0.753 0.000 0.713 100 K HN 0.724 nan 8.250 nan 0.000 0.442 101 A N 1.642 124.345 122.820 -0.194 0.000 1.902 101 A HA -0.202 4.118 4.320 0.000 0.000 0.217 101 A C 1.703 179.196 177.584 -0.152 0.000 1.181 101 A CA 1.992 53.942 52.037 -0.146 0.000 0.623 101 A CB -0.540 18.395 19.000 -0.108 0.000 0.818 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 D N 0.022 120.323 120.400 -0.165 0.000 2.097 102 D HA -0.123 4.517 4.640 0.000 0.000 0.195 102 D C 2.022 178.197 176.300 -0.209 0.000 0.989 102 D CA 0.965 54.865 54.000 -0.167 0.000 0.827 102 D CB -0.377 40.325 40.800 -0.165 0.000 0.966 102 D HN 0.422 nan 8.370 nan 0.000 0.456 103 L N 0.642 121.731 121.223 -0.224 0.000 1.971 103 L HA -0.205 4.135 4.340 0.000 0.000 0.215 103 L C 2.616 179.325 176.870 -0.268 0.000 1.072 103 L CA 1.072 55.748 54.840 -0.273 0.000 0.758 103 L CB -0.371 41.592 42.059 -0.160 0.000 0.889 103 L HN 0.033 nan 8.230 nan 0.000 0.433 104 I N -0.562 119.883 120.570 -0.208 0.000 2.286 104 I HA -0.312 3.858 4.170 0.000 0.000 0.248 104 I C 1.560 177.595 176.117 -0.137 0.000 1.115 104 I CA 1.152 62.325 61.300 -0.211 0.000 1.392 104 I CB -0.373 37.438 38.000 -0.315 0.000 1.065 104 I HN 0.345 nan 8.210 nan 0.000 0.418 105 N N 2.362 120.986 118.700 -0.126 0.000 3.243 105 N HA -0.055 4.685 4.740 0.000 0.000 0.310 105 N C -0.584 174.880 175.510 -0.078 0.000 1.313 105 N CA -0.003 53.005 53.050 -0.069 0.000 1.204 105 N CB -0.284 38.164 38.487 -0.065 0.000 1.483 105 N HN 0.259 nan 8.380 nan 0.000 0.553 106 N N 2.136 120.789 118.700 -0.077 0.000 2.714 106 N HA -0.177 4.563 4.740 0.000 0.000 0.253 106 N C -0.311 175.081 175.510 -0.196 0.000 1.024 106 N CA 0.469 53.500 53.050 -0.032 0.000 0.726 106 N CB -0.788 37.764 38.487 0.110 0.000 0.908 106 N HN 0.473 nan 8.380 nan 0.000 0.542 107 L N -2.285 118.690 121.223 -0.413 0.000 3.678 107 L HA -0.266 4.074 4.340 0.000 0.000 0.425 107 L C 1.556 178.221 176.870 -0.342 0.000 1.240 107 L CA 1.654 56.164 54.840 -0.549 0.000 0.876 107 L CB -2.680 38.795 42.059 -0.974 0.000 1.766 107 L HN 0.793 nan 8.230 nan 0.000 0.917 108 G N -1.017 107.652 108.800 -0.219 0.000 2.168 108 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 108 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 108 G C 0.529 175.370 174.900 -0.099 0.000 0.997 108 G CA 1.355 46.368 45.100 -0.144 0.000 0.708 108 G HN 1.033 nan 8.290 nan 0.000 0.520 109 T N -1.741 112.767 114.554 -0.077 0.000 2.912 109 T HA 0.667 5.017 4.350 0.000 0.000 0.280 109 T C 1.143 175.851 174.700 0.013 0.000 0.989 109 T CA -0.481 61.609 62.100 -0.016 0.000 0.995 109 T CB 1.590 70.487 68.868 0.048 0.000 1.077 109 T HN 1.067 nan 8.240 nan 0.000 0.531 110 I N -0.447 120.140 120.570 0.029 0.000 3.257 110 I HA 0.559 4.729 4.170 0.000 0.000 0.325 110 I C 1.646 177.796 176.117 0.054 0.000 1.287 110 I CA -1.066 60.254 61.300 0.034 0.000 1.263 110 I CB -0.574 37.445 38.000 0.031 0.000 1.550 110 I HN 0.719 nan 8.210 nan 0.000 0.505 111 A N 2.912 125.770 122.820 0.064 0.000 1.927 111 A HA -0.264 4.056 4.320 0.000 0.000 0.220 111 A C 2.456 180.054 177.584 0.023 0.000 1.185 111 A CA 2.205 54.275 52.037 0.055 0.000 0.639 111 A CB -0.350 18.683 19.000 0.055 0.000 0.820 111 A HN 0.719 nan 8.150 nan 0.000 0.451 112 K N 0.000 120.417 120.400 0.028 0.000 1.985 112 K HA -0.173 4.147 4.320 0.000 0.000 0.210 112 K C 2.388 179.004 176.600 0.027 0.000 1.047 112 K CA 2.077 58.377 56.287 0.022 0.000 0.932 112 K CB -0.282 32.234 32.500 0.028 0.000 0.716 112 K HN 0.613 nan 8.250 nan 0.000 0.439 113 S N -0.362 115.361 115.700 0.039 0.000 2.383 113 S HA -0.052 4.418 4.470 0.000 0.000 0.227 113 S C 2.229 176.876 174.600 0.077 0.000 1.026 113 S CA 0.939 59.169 58.200 0.050 0.000 0.981 113 S CB -0.816 62.414 63.200 0.050 0.000 0.818 113 S HN 0.501 nan 8.310 nan 0.000 0.472 114 G N 1.374 110.229 108.800 0.093 0.000 2.418 114 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 114 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 114 G C 1.475 176.445 174.900 0.116 0.000 1.158 114 G CA 1.385 46.576 45.100 0.151 0.000 0.771 114 G HN 0.541 nan 8.290 nan 0.000 0.545 115 T N 0.675 115.266 114.554 0.062 0.000 2.777 115 T HA -0.048 4.302 4.350 0.000 0.000 0.266 115 T C 2.354 177.057 174.700 0.005 0.000 1.040 115 T CA 1.381 63.509 62.100 0.047 0.000 1.141 115 T CB -0.134 68.728 68.868 -0.011 0.000 0.868 115 T HN 0.296 nan 8.240 nan 0.000 0.444 116 K N 1.101 121.499 120.400 -0.003 0.000 2.032 116 K HA -0.024 4.296 4.320 0.000 0.000 0.209 116 K C 2.662 179.232 176.600 -0.051 0.000 1.048 116 K CA 1.320 57.591 56.287 -0.026 0.000 0.927 116 K CB -0.304 32.194 32.500 -0.003 0.000 0.712 116 K HN 0.275 nan 8.250 nan 0.000 0.441 117 A N 1.101 123.914 122.820 -0.012 0.000 1.902 117 A HA -0.176 4.144 4.320 0.000 0.000 0.217 117 A C 1.994 179.367 177.584 -0.352 0.000 1.181 117 A CA 1.159 53.186 52.037 -0.017 0.000 0.623 117 A CB -0.672 18.471 19.000 0.237 0.000 0.818 117 A HN 0.340 nan 8.150 nan 0.000 0.443 118 F N 0.450 119.906 119.950 -0.823 0.000 2.095 118 F HA -0.194 4.333 4.527 0.000 0.000 0.298 118 F C 2.225 177.669 175.800 -0.593 0.000 1.104 118 F CA 1.701 58.962 58.000 -1.231 0.000 1.232 118 F CB -0.377 38.171 39.000 -0.753 0.000 0.987 118 F HN 0.098 nan 8.300 nan 0.000 0.475 119 M N 0.334 119.677 119.600 -0.428 0.000 2.080 119 M HA -0.218 4.262 4.480 0.000 0.000 0.260 119 M C 2.095 178.206 176.300 -0.315 0.000 1.068 119 M CA 1.696 56.751 55.300 -0.408 0.000 1.109 119 M CB -1.517 30.945 32.600 -0.230 0.000 1.342 119 M HN 0.255 nan 8.290 nan 0.000 0.405 120 E N 0.217 120.286 120.200 -0.219 0.000 2.110 120 E HA -0.137 4.213 4.350 0.000 0.000 0.193 120 E C 2.088 178.607 176.600 -0.135 0.000 0.988 120 E CA 1.287 57.605 56.400 -0.136 0.000 0.804 120 E CB -0.180 29.478 29.700 -0.071 0.000 0.745 120 E HN 0.525 nan 8.360 nan 0.000 0.458 121 A N 1.295 124.004 122.820 -0.185 0.000 1.902 121 A HA -0.143 4.177 4.320 0.000 0.000 0.217 121 A C 2.188 179.690 177.584 -0.136 0.000 1.181 121 A CA 0.984 52.967 52.037 -0.091 0.000 0.623 121 A CB -0.624 18.361 19.000 -0.025 0.000 0.818 121 A HN 0.139 nan 8.150 nan 0.000 0.443 122 L N -1.033 120.004 121.223 -0.310 0.000 2.265 122 L HA -0.192 4.149 4.340 0.000 0.000 0.215 122 L C 2.654 179.420 176.870 -0.173 0.000 1.117 122 L CA 1.443 56.105 54.840 -0.297 0.000 0.782 122 L CB -0.293 41.465 42.059 -0.501 0.000 0.914 122 L HN 0.448 nan 8.230 nan 0.000 0.441 123 Q N -0.021 119.689 119.800 -0.150 0.000 2.432 123 Q HA 0.047 4.387 4.340 0.000 0.000 0.205 123 Q C 1.563 177.530 176.000 -0.055 0.000 0.945 123 Q CA 1.003 56.749 55.803 -0.094 0.000 0.924 123 Q CB 0.230 28.914 28.738 -0.090 0.000 1.016 123 Q HN 0.372 nan 8.270 nan 0.000 0.503 124 A N -1.580 121.213 122.820 -0.045 0.000 2.465 124 A HA 0.599 4.919 4.320 0.000 0.000 0.255 124 A C 1.160 178.747 177.584 0.004 0.000 1.274 124 A CA 0.372 52.402 52.037 -0.012 0.000 0.920 124 A CB -0.004 18.999 19.000 0.004 0.000 1.033 124 A HN 0.432 nan 8.150 nan 0.000 0.516 125 G N -1.856 106.942 108.800 -0.003 0.000 2.229 125 G HA2 0.187 4.147 3.960 0.000 0.000 0.189 125 G HA3 0.187 4.147 3.960 0.000 0.000 0.189 125 G C 0.523 175.442 174.900 0.031 0.000 1.000 125 G CA 0.018 45.128 45.100 0.016 0.000 0.663 125 G HN 1.422 nan 8.290 nan 0.000 0.493 126 A N 0.635 123.472 122.820 0.030 0.000 2.313 126 A HA 0.615 4.935 4.320 0.000 0.000 0.261 126 A C 0.389 177.989 177.584 0.027 0.000 1.090 126 A CA 0.618 52.698 52.037 0.071 0.000 0.807 126 A CB 0.318 19.399 19.000 0.134 0.000 1.055 126 A HN 0.825 nan 8.150 nan 0.000 0.492 127 D N -0.745 119.697 120.400 0.071 0.000 2.533 127 D HA 0.323 4.963 4.640 0.000 0.000 0.247 127 D C 0.718 177.022 176.300 0.006 0.000 1.056 127 D CA -0.613 53.390 54.000 0.006 0.000 1.054 127 D CB 1.015 41.860 40.800 0.076 0.000 1.400 127 D HN 0.304 nan 8.370 nan 0.000 0.533 128 I N 0.565 120.981 120.570 -0.257 0.000 2.315 128 I HA -0.318 3.852 4.170 0.000 0.000 0.251 128 I C 2.476 178.544 176.117 -0.083 0.000 1.125 128 I CA 1.824 62.986 61.300 -0.231 0.000 1.392 128 I CB -0.337 37.160 38.000 -0.837 0.000 1.065 128 I HN 0.452 nan 8.210 nan 0.000 0.424 129 S N 0.512 116.175 115.700 -0.062 0.000 2.474 129 S HA -0.105 4.365 4.470 0.000 0.000 0.235 129 S C 1.721 176.349 174.600 0.046 0.000 0.997 129 S CA 0.758 58.990 58.200 0.054 0.000 0.949 129 S CB -0.393 62.895 63.200 0.146 0.000 0.766 129 S HN 0.462 nan 8.310 nan 0.000 0.517 130 M N 0.706 120.380 119.600 0.123 0.000 2.563 130 M HA 0.348 4.828 4.480 0.000 0.000 0.231 130 M C 1.691 178.038 176.300 0.078 0.000 1.136 130 M CA 0.088 55.478 55.300 0.151 0.000 1.026 130 M CB -0.358 32.421 32.600 0.298 0.000 1.597 130 M HN 0.352 nan 8.290 nan 0.000 0.495 131 I N 0.670 121.141 120.570 -0.165 0.000 2.248 131 I HA -0.240 3.930 4.170 0.000 0.000 0.248 131 I C 2.128 178.069 176.117 -0.294 0.000 1.107 131 I CA 1.669 62.574 61.300 -0.658 0.000 1.373 131 I CB -0.116 37.569 38.000 -0.526 0.000 1.055 131 I HN 0.368 nan 8.210 nan 0.000 0.418 132 G N -0.450 108.257 108.800 -0.154 0.000 2.470 132 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 132 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 132 G C 1.443 176.264 174.900 -0.132 0.000 1.121 132 G CA 0.369 45.401 45.100 -0.112 0.000 0.766 132 G HN 0.512 nan 8.290 nan 0.000 0.553 133 Q N -0.903 118.787 119.800 -0.183 0.000 2.364 133 Q HA 0.034 4.374 4.340 0.000 0.000 0.207 133 Q C 0.985 176.621 176.000 -0.606 0.000 0.970 133 Q CA 0.619 56.191 55.803 -0.383 0.000 0.888 133 Q CB -0.065 28.384 28.738 -0.482 0.000 0.951 133 Q HN 0.630 nan 8.270 nan 0.000 0.469 134 F N -1.470 118.399 119.950 -0.135 0.000 2.639 134 F HA 0.320 4.847 4.527 0.000 0.000 0.302 134 F C 1.328 177.081 175.800 -0.077 0.000 1.097 134 F CA 0.232 58.175 58.000 -0.094 0.000 1.294 134 F CB 0.961 39.897 39.000 -0.107 0.000 1.027 134 F HN 0.037 nan 8.300 nan 0.000 0.550 135 G N 0.698 109.504 108.800 0.009 0.000 2.162 135 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 135 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 135 G C 0.578 175.508 174.900 0.051 0.000 0.976 135 G CA 0.530 45.639 45.100 0.014 0.000 0.655 135 G HN 0.611 nan 8.290 nan 0.000 0.533 136 V N -2.281 117.669 119.914 0.061 0.000 2.988 136 V HA 0.714 4.834 4.120 0.000 0.000 0.356 136 V C 1.823 178.002 176.094 0.141 0.000 1.380 136 V CA 0.950 63.352 62.300 0.170 0.000 1.184 136 V CB 0.057 31.990 31.823 0.183 0.000 1.204 136 V HN 0.789 nan 8.190 nan 0.000 0.530 137 G N 0.654 109.469 108.800 0.025 0.000 2.470 137 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 137 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 137 G C 1.108 175.997 174.900 -0.018 0.000 1.121 137 G CA 1.183 46.271 45.100 -0.020 0.000 0.766 137 G HN 0.638 nan 8.290 nan 0.000 0.553 138 F N 1.139 120.984 119.950 -0.174 0.000 2.120 138 F HA -0.154 4.374 4.527 0.000 0.000 0.300 138 F C 2.218 177.850 175.800 -0.279 0.000 1.095 138 F CA 1.133 58.946 58.000 -0.311 0.000 1.249 138 F CB -0.317 38.348 39.000 -0.560 0.000 0.995 138 F HN 0.220 nan 8.300 nan 0.000 0.480 139 Y N 0.713 120.933 120.300 -0.132 0.000 2.569 139 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 139 Y C 2.796 178.653 175.900 -0.072 0.000 1.144 139 Y CA 0.999 59.036 58.100 -0.106 0.000 1.321 139 Y CB -1.308 37.170 38.460 0.029 0.000 0.982 139 Y HN 0.259 nan 8.280 nan 0.000 0.558 140 S N -0.550 115.132 115.700 -0.030 0.000 2.507 140 S HA -0.105 4.365 4.470 0.000 0.000 0.235 140 S C 2.183 176.735 174.600 -0.080 0.000 0.988 140 S CA 0.482 58.680 58.200 -0.005 0.000 0.944 140 S CB -0.490 62.710 63.200 -0.001 0.000 0.762 140 S HN 0.374 nan 8.310 nan 0.000 0.526 141 A N 0.761 123.413 122.820 -0.281 0.000 2.024 141 A HA -0.004 4.316 4.320 0.000 0.000 0.220 141 A C 1.660 178.937 177.584 -0.512 0.000 1.164 141 A CA 1.101 52.864 52.037 -0.457 0.000 0.643 141 A CB -1.055 17.495 19.000 -0.751 0.000 0.806 141 A HN 0.658 nan 8.150 nan 0.000 0.451 142 Y N -0.234 119.957 120.300 -0.182 0.000 2.578 142 Y HA 0.116 4.666 4.550 0.000 0.000 0.297 142 Y C 1.742 177.590 175.900 -0.085 0.000 1.176 142 Y CA 0.299 58.340 58.100 -0.098 0.000 1.315 142 Y CB -0.353 38.090 38.460 -0.029 0.000 1.031 142 Y HN 0.221 nan 8.280 nan 0.000 0.524 143 L N -0.879 120.318 121.223 -0.043 0.000 2.217 143 L HA -0.100 4.240 4.340 0.000 0.000 0.211 143 L C 1.826 178.627 176.870 -0.116 0.000 1.107 143 L CA 1.045 55.870 54.840 -0.025 0.000 0.783 143 L CB -0.111 41.954 42.059 0.011 0.000 0.919 143 L HN 0.281 nan 8.230 nan 0.000 0.442 144 V N -5.487 114.244 119.914 -0.304 0.000 3.497 144 V HA 0.488 4.608 4.120 0.000 0.000 0.272 144 V C 0.647 176.580 176.094 -0.269 0.000 1.474 144 V CA -0.038 62.058 62.300 -0.340 0.000 1.025 144 V CB 0.124 31.502 31.823 -0.742 0.000 0.820 144 V HN 0.065 nan 8.190 nan 0.000 0.437 145 A N 1.504 124.145 122.820 -0.299 0.000 2.317 145 A HA 0.693 5.013 4.320 0.000 0.000 0.327 145 A C 0.907 178.453 177.584 -0.063 0.000 1.178 145 A CA 0.166 52.077 52.037 -0.211 0.000 0.817 145 A CB 1.129 19.931 19.000 -0.330 0.000 1.189 145 A HN 0.570 nan 8.150 nan 0.000 0.489 146 E N 1.513 121.733 120.200 0.033 0.000 2.250 146 E HA 0.089 4.439 4.350 0.000 0.000 0.192 146 E C 0.465 177.165 176.600 0.166 0.000 0.986 146 E CA 0.599 57.065 56.400 0.110 0.000 0.849 146 E CB 0.217 29.966 29.700 0.082 0.000 0.797 146 E HN 0.480 nan 8.360 nan 0.000 0.482 147 K N 0.571 121.051 120.400 0.133 0.000 2.523 147 K HA 0.436 4.756 4.320 0.000 0.000 0.257 147 K C -1.953 174.783 176.600 0.226 0.000 0.932 147 K CA -0.760 55.626 56.287 0.165 0.000 0.812 147 K CB 2.740 35.222 32.500 -0.031 0.000 1.326 147 K HN -0.031 nan 8.250 nan 0.000 0.433 148 V N 2.248 122.335 119.914 0.288 0.000 2.638 148 V HA 0.442 4.562 4.120 0.000 0.000 0.306 148 V C -0.872 175.525 176.094 0.505 0.000 1.052 148 V CA -0.689 61.812 62.300 0.336 0.000 0.885 148 V CB 2.053 33.993 31.823 0.196 0.000 0.999 148 V HN 0.868 nan 8.190 nan 0.000 0.424 149 T N 3.963 118.794 114.554 0.462 0.000 2.792 149 T HA 0.617 4.967 4.350 0.000 0.000 0.280 149 T C -0.567 174.363 174.700 0.383 0.000 0.990 149 T CA -0.433 61.930 62.100 0.438 0.000 0.960 149 T CB 1.675 70.775 68.868 0.386 0.000 0.939 149 T HN 0.347 nan 8.240 nan 0.000 0.439 150 V N 5.189 125.370 119.914 0.444 0.000 2.378 150 V HA 0.440 4.560 4.120 0.000 0.000 0.288 150 V C -0.508 175.706 176.094 0.200 0.000 1.016 150 V CA -0.909 61.538 62.300 0.244 0.000 0.840 150 V CB 1.268 33.127 31.823 0.060 0.000 0.994 150 V HN 0.734 nan 8.190 nan 0.000 0.431 151 I N 3.938 124.584 120.570 0.128 0.000 2.359 151 I HA 0.611 4.781 4.170 0.000 0.000 0.294 151 I C 0.243 176.402 176.117 0.069 0.000 0.987 151 I CA 0.144 61.511 61.300 0.112 0.000 1.225 151 I CB 1.509 39.560 38.000 0.086 0.000 1.366 151 I HN 0.632 nan 8.210 nan 0.000 0.466 152 T N 5.280 119.886 114.554 0.086 0.000 2.894 152 T HA 0.580 4.930 4.350 0.000 0.000 0.309 152 T C -1.222 173.530 174.700 0.086 0.000 1.208 152 T CA -0.632 61.503 62.100 0.058 0.000 1.016 152 T CB 1.792 70.677 68.868 0.027 0.000 1.192 152 T HN 0.551 nan 8.240 nan 0.000 0.491 153 K N 2.361 122.798 120.400 0.062 0.000 2.601 153 K HA 0.494 4.814 4.320 0.000 0.000 0.249 153 K C -1.702 174.943 176.600 0.075 0.000 0.966 153 K CA -0.617 55.713 56.287 0.072 0.000 0.827 153 K CB 0.913 33.431 32.500 0.029 0.000 1.178 153 K HN 0.776 nan 8.250 nan 0.000 0.437 154 H N 2.652 121.735 119.070 0.022 0.000 2.499 154 H HA 0.423 4.979 4.556 0.000 0.000 0.340 154 H C 0.568 175.903 175.328 0.010 0.000 1.148 154 H CA -0.454 55.598 56.048 0.007 0.000 1.215 154 H CB 1.280 31.048 29.762 0.010 0.000 1.529 154 H HN 0.652 nan 8.280 nan 0.000 0.510 155 N N 1.941 120.514 118.700 -0.211 0.000 2.205 155 N HA -0.145 4.595 4.740 0.000 0.000 0.186 155 N C 0.124 175.718 175.510 0.141 0.000 1.015 155 N CA 1.173 54.200 53.050 -0.038 0.000 0.862 155 N CB 0.094 38.509 38.487 -0.121 0.000 0.986 155 N HN 0.664 nan 8.380 nan 0.000 0.429 156 D N -0.192 120.457 120.400 0.415 0.000 2.328 156 D HA 0.076 4.716 4.640 0.000 0.000 0.221 156 D C -0.060 176.331 176.300 0.152 0.000 1.072 156 D CA 0.411 54.557 54.000 0.243 0.000 0.850 156 D CB 0.428 41.346 40.800 0.196 0.000 0.922 156 D HN 0.169 nan 8.370 nan 0.000 0.516 157 D N -0.331 120.175 120.400 0.177 0.000 2.664 157 D HA 0.215 4.855 4.640 0.000 0.000 0.292 157 D C -0.477 175.906 176.300 0.138 0.000 1.214 157 D CA -0.499 53.594 54.000 0.155 0.000 0.932 157 D CB 1.622 42.526 40.800 0.173 0.000 1.420 157 D HN -0.243 nan 8.370 nan 0.000 0.471 158 E N -0.055 120.223 120.200 0.130 0.000 2.351 158 E HA 0.224 4.574 4.350 0.000 0.000 0.255 158 E C -0.305 176.247 176.600 -0.079 0.000 1.188 158 E CA -0.503 55.875 56.400 -0.037 0.000 0.940 158 E CB 0.841 30.422 29.700 -0.198 0.000 1.094 158 E HN 0.205 nan 8.360 nan 0.000 0.474 159 Q N 1.039 120.739 119.800 -0.167 0.000 2.288 159 Q HA 0.166 4.506 4.340 0.000 0.000 0.258 159 Q C -1.640 174.206 176.000 -0.257 0.000 0.957 159 Q CA 0.039 55.782 55.803 -0.100 0.000 0.919 159 Q CB 0.398 29.101 28.738 -0.057 0.000 1.185 159 Q HN 0.375 nan 8.270 nan 0.000 0.408 160 Y N 0.848 121.184 120.300 0.061 0.000 2.570 160 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 160 Y C -0.417 175.546 175.900 0.105 0.000 1.014 160 Y CA -0.890 57.259 58.100 0.083 0.000 1.063 160 Y CB 2.322 40.834 38.460 0.087 0.000 1.272 160 Y HN 0.671 nan 8.280 nan 0.000 0.477 161 A N 1.840 124.852 122.820 0.320 0.000 2.319 161 A HA 0.533 4.853 4.320 0.000 0.000 0.310 161 A C -1.881 175.907 177.584 0.340 0.000 1.152 161 A CA -0.535 51.665 52.037 0.271 0.000 0.783 161 A CB 0.303 19.418 19.000 0.191 0.000 1.184 161 A HN 0.827 nan 8.150 nan 0.000 0.474 162 W N 2.104 123.485 121.300 0.134 0.000 2.570 162 W HA 0.683 5.343 4.660 0.000 0.000 0.337 162 W C -0.288 176.336 176.519 0.174 0.000 1.067 162 W CA -0.213 57.213 57.345 0.136 0.000 1.229 162 W CB 1.041 30.517 29.460 0.025 0.000 1.355 162 W HN 0.756 nan 8.180 nan 0.000 0.555 163 E N 3.527 123.535 120.200 -0.320 0.000 2.363 163 E HA 0.460 4.810 4.350 0.000 0.000 0.281 163 E C -1.858 174.390 176.600 -0.588 0.000 0.953 163 E CA -0.608 55.638 56.400 -0.258 0.000 0.778 163 E CB 2.082 31.770 29.700 -0.019 0.000 1.220 163 E HN 0.278 nan 8.360 nan 0.000 0.431 164 S N 1.563 117.103 115.700 -0.266 0.000 2.543 164 S HA 0.364 4.834 4.470 0.000 0.000 0.273 164 S C -1.052 173.711 174.600 0.272 0.000 1.152 164 S CA -0.500 57.687 58.200 -0.021 0.000 0.910 164 S CB 1.699 64.955 63.200 0.093 0.000 1.105 164 S HN 0.314 nan 8.310 nan 0.000 0.465 165 S N 2.721 118.543 115.700 0.203 0.000 2.588 165 S HA 0.652 5.122 4.470 0.000 0.000 0.245 165 S C 0.735 175.451 174.600 0.194 0.000 1.021 165 S CA 0.271 58.609 58.200 0.229 0.000 1.006 165 S CB -0.137 63.128 63.200 0.109 0.000 0.830 165 S HN 1.608 nan 8.310 nan 0.000 0.468 166 A N 1.150 124.078 122.820 0.181 0.000 5.570 166 A HA 0.122 4.442 4.320 0.000 0.000 0.277 166 A C 1.400 179.077 177.584 0.155 0.000 2.110 166 A CA 0.454 52.532 52.037 0.068 0.000 0.715 166 A CB -1.871 17.070 19.000 -0.099 0.000 1.145 166 A HN 1.779 nan 8.150 nan 0.000 0.356 167 G N -1.811 107.042 108.800 0.088 0.000 2.166 167 G HA2 0.332 4.292 3.960 0.000 0.000 0.260 167 G HA3 0.332 4.292 3.960 0.000 0.000 0.260 167 G C 1.404 176.378 174.900 0.124 0.000 0.986 167 G CA 1.101 46.252 45.100 0.085 0.000 0.683 167 G HN 3.184 nan 8.290 nan 0.000 0.527 168 G N -2.089 106.857 108.800 0.242 0.000 2.175 168 G HA2 0.199 4.159 3.960 0.000 0.000 0.244 168 G HA3 0.199 4.159 3.960 0.000 0.000 0.244 168 G C 0.541 175.618 174.900 0.295 0.000 0.982 168 G CA 1.408 46.704 45.100 0.327 0.000 0.641 168 G HN 2.602 nan 8.290 nan 0.000 0.527 169 S N -0.703 115.089 115.700 0.153 0.000 2.618 169 S HA 0.927 5.397 4.470 0.000 0.000 0.277 169 S C -0.711 173.677 174.600 -0.354 0.000 1.138 169 S CA -0.265 57.784 58.200 -0.251 0.000 0.844 169 S CB 2.656 65.743 63.200 -0.188 0.000 1.127 169 S HN 1.749 nan 8.310 nan 0.000 0.474 170 F N -1.106 118.484 119.950 -0.600 0.000 2.643 170 F HA 0.895 5.422 4.527 0.000 0.000 0.314 170 F C -0.589 174.998 175.800 -0.355 0.000 1.096 170 F CA -0.606 57.020 58.000 -0.623 0.000 0.953 170 F CB 1.321 39.752 39.000 -0.948 0.000 1.345 170 F HN 0.848 nan 8.300 nan 0.000 0.468 171 T N -0.463 113.994 114.554 -0.161 0.000 2.924 171 T HA 0.852 5.202 4.350 0.000 0.000 0.291 171 T C -1.456 173.315 174.700 0.119 0.000 1.045 171 T CA -0.850 61.235 62.100 -0.025 0.000 1.015 171 T CB 1.712 70.548 68.868 -0.054 0.000 1.103 171 T HN 0.805 nan 8.240 nan 0.000 0.496 172 V N 2.273 122.334 119.914 0.245 0.000 2.686 172 V HA 0.809 4.929 4.120 0.000 0.000 0.306 172 V C -0.433 175.823 176.094 0.270 0.000 1.065 172 V CA -0.999 61.477 62.300 0.294 0.000 0.894 172 V CB 1.857 33.877 31.823 0.327 0.000 1.004 172 V HN 1.223 nan 8.190 nan 0.000 0.424 173 R N 1.184 121.866 120.500 0.304 0.000 2.680 173 R HA 0.618 4.958 4.340 0.000 0.000 0.269 173 R C -0.968 175.523 176.300 0.318 0.000 1.026 173 R CA -0.682 55.581 56.100 0.270 0.000 0.889 173 R CB 1.652 32.041 30.300 0.150 0.000 1.241 173 R HN 0.460 nan 8.270 nan 0.000 0.463 174 T N 1.447 116.105 114.554 0.174 0.000 2.916 174 T HA -0.009 4.341 4.350 0.000 0.000 0.303 174 T C -0.438 174.231 174.700 -0.053 0.000 1.025 174 T CA 0.501 62.521 62.100 -0.134 0.000 1.142 174 T CB 0.495 69.263 68.868 -0.167 0.000 0.947 174 T HN 0.497 nan 8.240 nan 0.000 0.544 175 D N 1.468 121.809 120.400 -0.098 0.000 2.313 175 D HA 0.223 4.863 4.640 0.000 0.000 0.239 175 D C 1.291 177.570 176.300 -0.035 0.000 1.142 175 D CA -0.420 53.569 54.000 -0.018 0.000 0.847 175 D CB 0.815 41.623 40.800 0.014 0.000 1.082 175 D HN 0.527 nan 8.370 nan 0.000 0.480 176 T N 0.461 115.009 114.554 -0.010 0.000 3.107 176 T HA 0.266 4.616 4.350 0.000 0.000 0.249 176 T C 1.226 175.926 174.700 0.001 0.000 1.096 176 T CA -0.215 61.879 62.100 -0.010 0.000 1.012 176 T CB 0.018 68.885 68.868 -0.002 0.000 0.977 176 T HN 0.289 nan 8.240 nan 0.000 0.527 177 G N 2.326 111.133 108.800 0.011 0.000 2.590 177 G HA2 0.341 4.301 3.960 0.000 0.000 0.276 177 G HA3 0.341 4.301 3.960 0.000 0.000 0.276 177 G C 0.039 174.947 174.900 0.013 0.000 1.337 177 G CA -0.739 44.372 45.100 0.019 0.000 1.030 177 G HN 0.553 nan 8.290 nan 0.000 0.534 178 E N 1.039 121.250 120.200 0.018 0.000 2.376 178 E HA 0.100 4.450 4.350 0.000 0.000 0.266 178 E C -2.288 174.320 176.600 0.013 0.000 1.009 178 E CA -1.528 54.882 56.400 0.015 0.000 0.902 178 E CB 0.271 29.983 29.700 0.021 0.000 0.972 178 E HN 0.215 nan 8.360 nan 0.000 0.439 179 P HA -0.038 nan 4.420 nan 0.000 0.268 179 P C 0.307 177.613 177.300 0.011 0.000 1.205 179 P CA 0.143 63.246 63.100 0.004 0.000 0.771 179 P CB 0.441 32.141 31.700 -0.000 0.000 0.858 180 M N 0.225 119.831 119.600 0.010 0.000 2.356 180 M HA 0.329 4.809 4.480 0.000 0.000 0.262 180 M C 1.066 177.370 176.300 0.006 0.000 1.097 180 M CA 0.416 55.724 55.300 0.014 0.000 0.991 180 M CB 0.118 32.728 32.600 0.016 0.000 1.450 180 M HN 0.472 nan 8.290 nan 0.000 0.495 181 G N 2.255 111.055 108.800 -0.000 0.000 5.426 181 G HA2 -0.307 3.653 3.960 0.000 0.000 0.297 181 G HA3 -0.307 3.653 3.960 0.000 0.000 0.297 181 G C 0.148 175.033 174.900 -0.024 0.000 1.422 181 G CA 0.415 45.508 45.100 -0.011 0.000 0.938 181 G HN 0.702 nan 8.290 nan 0.000 0.754 182 R N 0.071 120.550 120.500 -0.036 0.000 2.644 182 R HA 0.553 4.893 4.340 0.000 0.000 0.257 182 R C -0.038 176.222 176.300 -0.066 0.000 1.082 182 R CA 0.736 56.801 56.100 -0.057 0.000 0.927 182 R CB 0.798 31.045 30.300 -0.089 0.000 1.258 182 R HN 2.430 nan 8.270 nan 0.000 0.459 183 G N 0.881 109.644 108.800 -0.062 0.000 2.293 183 G HA2 0.056 4.016 3.960 0.000 0.000 0.282 183 G HA3 0.056 4.016 3.960 0.000 0.000 0.282 183 G C -1.542 173.332 174.900 -0.042 0.000 1.299 183 G CA -0.410 44.649 45.100 -0.068 0.000 1.018 183 G HN 0.586 nan 8.290 nan 0.000 0.478 184 T N 0.719 115.243 114.554 -0.049 0.000 2.912 184 T HA 0.663 5.013 4.350 0.000 0.000 0.299 184 T C -0.803 173.880 174.700 -0.029 0.000 1.052 184 T CA -0.680 61.395 62.100 -0.041 0.000 0.996 184 T CB 1.919 70.742 68.868 -0.074 0.000 1.070 184 T HN 0.619 nan 8.240 nan 0.000 0.465 185 K N 1.819 122.214 120.400 -0.009 0.000 2.413 185 K HA 0.646 4.966 4.320 0.000 0.000 0.257 185 K C -1.210 175.403 176.600 0.021 0.000 0.946 185 K CA -0.775 55.511 56.287 -0.002 0.000 0.823 185 K CB 2.260 34.765 32.500 0.008 0.000 1.109 185 K HN 0.266 nan 8.250 nan 0.000 0.427 186 V N 5.360 125.285 119.914 0.019 0.000 2.311 186 V HA 0.334 4.454 4.120 0.000 0.000 0.275 186 V C -0.192 175.917 176.094 0.025 0.000 1.022 186 V CA -0.686 61.651 62.300 0.062 0.000 0.830 186 V CB 0.689 32.565 31.823 0.087 0.000 1.012 186 V HN 0.663 nan 8.190 nan 0.000 0.452 187 I N 6.328 126.921 120.570 0.038 0.000 2.297 187 I HA 0.337 4.507 4.170 0.000 0.000 0.291 187 I C -0.282 175.767 176.117 -0.112 0.000 1.033 187 I CA -0.215 61.046 61.300 -0.065 0.000 1.253 187 I CB 0.988 38.945 38.000 -0.070 0.000 1.396 187 I HN 0.362 nan 8.210 nan 0.000 0.476 188 L N 6.994 128.114 121.223 -0.172 0.000 2.255 188 L HA 0.306 4.646 4.340 0.000 0.000 0.289 188 L C -0.455 176.278 176.870 -0.228 0.000 1.046 188 L CA -0.653 54.082 54.840 -0.175 0.000 0.816 188 L CB 0.023 41.968 42.059 -0.189 0.000 1.197 188 L HN 0.538 nan 8.230 nan 0.000 0.427 189 H N 3.942 122.981 119.070 -0.052 0.000 2.969 189 H HA 0.298 4.854 4.556 0.000 0.000 0.269 189 H C -0.070 175.229 175.328 -0.048 0.000 1.223 189 H CA -0.345 55.689 56.048 -0.023 0.000 1.400 189 H CB 0.175 29.942 29.762 0.008 0.000 1.500 189 H HN 0.419 nan 8.280 nan 0.000 0.486 190 L N 2.595 123.822 121.223 0.007 0.000 2.483 190 L HA 0.039 4.379 4.340 0.000 0.000 0.276 190 L C 0.726 177.609 176.870 0.021 0.000 1.213 190 L CA 0.057 54.886 54.840 -0.017 0.000 0.843 190 L CB 0.393 42.448 42.059 -0.007 0.000 1.107 190 L HN 0.525 nan 8.230 nan 0.000 0.487 191 K N 1.561 121.966 120.400 0.008 0.000 2.319 191 K HA -0.032 4.288 4.320 0.000 0.000 0.265 191 K C 0.947 177.568 176.600 0.034 0.000 1.000 191 K CA -0.154 56.150 56.287 0.029 0.000 0.943 191 K CB 0.676 33.193 32.500 0.028 0.000 0.950 191 K HN 0.540 nan 8.250 nan 0.000 0.485 192 E N 1.558 121.779 120.200 0.035 0.000 2.171 192 E HA -0.238 4.112 4.350 0.000 0.000 0.197 192 E C 0.705 177.321 176.600 0.027 0.000 0.997 192 E CA 1.745 58.163 56.400 0.031 0.000 0.810 192 E CB 0.159 29.876 29.700 0.030 0.000 0.738 192 E HN 0.614 nan 8.360 nan 0.000 0.467 193 D N -0.652 119.767 120.400 0.031 0.000 2.325 193 D HA -0.064 4.576 4.640 0.000 0.000 0.225 193 D C 0.440 176.757 176.300 0.028 0.000 1.096 193 D CA 0.110 54.127 54.000 0.027 0.000 0.844 193 D CB 0.287 41.108 40.800 0.035 0.000 0.925 193 D HN 0.119 nan 8.370 nan 0.000 0.513 194 Q N 0.304 120.129 119.800 0.043 0.000 2.141 194 Q HA 0.085 4.425 4.340 0.000 0.000 0.248 194 Q C 1.063 177.101 176.000 0.064 0.000 0.834 194 Q CA 0.155 56.010 55.803 0.086 0.000 1.096 194 Q CB 0.658 29.488 28.738 0.154 0.000 1.189 194 Q HN 0.422 nan 8.270 nan 0.000 0.471 195 T N -2.506 112.050 114.554 0.003 0.000 3.163 195 T HA -0.110 4.240 4.350 0.000 0.000 0.260 195 T C 1.427 176.090 174.700 -0.061 0.000 1.156 195 T CA 0.905 63.004 62.100 -0.003 0.000 1.072 195 T CB -0.002 68.865 68.868 -0.002 0.000 0.937 195 T HN 0.498 nan 8.240 nan 0.000 0.528 196 E N 0.234 120.316 120.200 -0.196 0.000 2.268 196 E HA -0.192 4.158 4.350 0.000 0.000 0.195 196 E C 0.794 177.210 176.600 -0.306 0.000 0.995 196 E CA 0.790 57.010 56.400 -0.300 0.000 0.836 196 E CB -0.669 28.757 29.700 -0.456 0.000 0.763 196 E HN 0.650 nan 8.360 nan 0.000 0.491 197 Y N 0.765 121.102 120.300 0.062 0.000 2.519 197 Y HA 0.181 4.731 4.550 0.000 0.000 0.311 197 Y C 1.446 177.391 175.900 0.075 0.000 1.207 197 Y CA 0.322 58.486 58.100 0.107 0.000 1.289 197 Y CB 0.061 38.637 38.460 0.192 0.000 1.059 197 Y HN 0.065 nan 8.280 nan 0.000 0.507 198 L N -0.974 120.314 121.223 0.109 0.000 2.638 198 L HA 0.158 4.498 4.340 0.000 0.000 0.232 198 L C 0.398 177.297 176.870 0.049 0.000 1.099 198 L CA 0.036 54.921 54.840 0.076 0.000 0.883 198 L CB 0.260 42.347 42.059 0.048 0.000 1.136 198 L HN -0.076 nan 8.230 nan 0.000 0.492 199 E N 1.215 121.432 120.200 0.028 0.000 2.259 199 E HA -0.031 4.319 4.350 0.000 0.000 0.281 199 E C 0.619 177.235 176.600 0.027 0.000 1.037 199 E CA 0.077 56.485 56.400 0.014 0.000 0.854 199 E CB 1.677 31.368 29.700 -0.016 0.000 1.051 199 E HN 0.174 nan 8.360 nan 0.000 0.409 200 E N 4.418 124.634 120.200 0.027 0.000 2.070 200 E HA -0.279 4.071 4.350 0.000 0.000 0.197 200 E C 1.673 178.286 176.600 0.020 0.000 1.004 200 E CA 1.672 58.090 56.400 0.030 0.000 0.805 200 E CB 0.139 29.854 29.700 0.026 0.000 0.744 200 E HN 0.464 nan 8.360 nan 0.000 0.451 201 R N 0.022 120.527 120.500 0.009 0.000 2.120 201 R HA -0.120 4.220 4.340 0.000 0.000 0.234 201 R C 2.351 178.653 176.300 0.002 0.000 1.123 201 R CA 1.393 57.493 56.100 0.001 0.000 0.975 201 R CB -0.409 29.887 30.300 -0.006 0.000 0.866 201 R HN -0.006 nan 8.270 nan 0.000 0.446 202 R N 1.556 122.060 120.500 0.006 0.000 2.062 202 R HA 0.079 4.419 4.340 0.000 0.000 0.229 202 R C 2.131 178.466 176.300 0.058 0.000 1.128 202 R CA 1.390 57.499 56.100 0.015 0.000 0.960 202 R CB -0.427 29.861 30.300 -0.020 0.000 0.855 202 R HN 0.328 nan 8.270 nan 0.000 0.432 203 I N 0.467 121.078 120.570 0.069 0.000 2.179 203 I HA -0.257 3.913 4.170 0.000 0.000 0.242 203 I C 2.414 178.546 176.117 0.025 0.000 1.088 203 I CA 1.436 62.778 61.300 0.070 0.000 1.357 203 I CB -0.344 37.697 38.000 0.069 0.000 1.051 203 I HN 0.211 nan 8.210 nan 0.000 0.409 204 K N 1.038 121.446 120.400 0.014 0.000 2.063 204 K HA -0.279 4.041 4.320 0.000 0.000 0.208 204 K C 2.147 178.732 176.600 -0.024 0.000 1.048 204 K CA 1.899 58.182 56.287 -0.008 0.000 0.928 204 K CB -0.103 32.393 32.500 -0.007 0.000 0.713 204 K HN 0.310 nan 8.250 nan 0.000 0.442 205 E N 0.517 120.707 120.200 -0.016 0.000 2.077 205 E HA -0.200 4.150 4.350 0.000 0.000 0.193 205 E C 1.938 178.512 176.600 -0.043 0.000 0.989 205 E CA 1.369 57.751 56.400 -0.031 0.000 0.800 205 E CB -0.071 29.618 29.700 -0.017 0.000 0.746 205 E HN 0.377 nan 8.360 nan 0.000 0.452 206 I N 0.528 121.094 120.570 -0.006 0.000 2.315 206 I HA -0.218 3.952 4.170 0.000 0.000 0.248 206 I C 2.408 178.508 176.117 -0.028 0.000 1.117 206 I CA 0.496 61.799 61.300 0.005 0.000 1.404 206 I CB -0.124 37.901 38.000 0.043 0.000 1.071 206 I HN 0.054 nan 8.210 nan 0.000 0.419 207 V N 1.097 120.986 119.914 -0.043 0.000 2.295 207 V HA -0.286 3.834 4.120 0.000 0.000 0.246 207 V C 2.440 178.478 176.094 -0.094 0.000 1.049 207 V CA 1.878 64.143 62.300 -0.058 0.000 1.024 207 V CB -0.662 31.130 31.823 -0.052 0.000 0.648 207 V HN 0.385 nan 8.190 nan 0.000 0.447 208 K N -0.056 120.278 120.400 -0.110 0.000 2.097 208 K HA -0.209 4.111 4.320 0.000 0.000 0.206 208 K C 2.283 178.780 176.600 -0.171 0.000 1.049 208 K CA 1.489 57.685 56.287 -0.151 0.000 0.933 208 K CB -0.185 32.240 32.500 -0.124 0.000 0.717 208 K HN 0.366 nan 8.250 nan 0.000 0.442 209 K N 0.223 120.506 120.400 -0.195 0.000 2.057 209 K HA -0.152 4.168 4.320 0.000 0.000 0.206 209 K C 1.264 177.626 176.600 -0.396 0.000 1.050 209 K CA 1.623 57.712 56.287 -0.330 0.000 0.935 209 K CB 0.082 32.299 32.500 -0.471 0.000 0.715 209 K HN 0.312 nan 8.250 nan 0.000 0.439 210 H N -2.126 116.908 119.070 -0.060 0.000 3.017 210 H HA 0.248 4.804 4.556 0.000 0.000 0.255 210 H C 0.059 175.352 175.328 -0.057 0.000 0.990 210 H CA 0.018 56.035 56.048 -0.052 0.000 1.205 210 H CB 1.212 30.937 29.762 -0.062 0.000 1.460 210 H HN -0.018 nan 8.280 nan 0.000 0.478 211 S N 1.697 117.409 115.700 0.019 0.000 2.835 211 S HA -0.027 4.443 4.470 0.000 0.000 0.248 211 S C 1.515 176.060 174.600 -0.093 0.000 1.070 211 S CA -0.435 57.756 58.200 -0.015 0.000 1.090 211 S CB 0.551 63.741 63.200 -0.017 0.000 0.978 211 S HN 0.379 nan 8.310 nan 0.000 0.510 212 Q N 0.812 120.503 119.800 -0.182 0.000 2.084 212 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 212 Q C -0.456 175.172 176.000 -0.620 0.000 0.978 212 Q CA 1.403 56.933 55.803 -0.455 0.000 0.844 212 Q CB -0.461 27.895 28.738 -0.637 0.000 0.898 212 Q HN 0.540 nan 8.270 nan 0.000 0.426 213 F N 1.498 121.446 119.950 -0.004 0.000 2.366 213 F HA 0.472 4.999 4.527 0.000 0.000 0.366 213 F C -0.074 175.719 175.800 -0.011 0.000 1.096 213 F CA -1.100 56.894 58.000 -0.010 0.000 1.060 213 F CB 1.069 40.060 39.000 -0.015 0.000 1.282 213 F HN -0.095 nan 8.300 nan 0.000 0.450 214 I N 0.891 121.534 120.570 0.120 0.000 2.957 214 I HA 0.354 4.524 4.170 0.000 0.000 0.310 214 I C 1.308 177.427 176.117 0.003 0.000 1.063 214 I CA -0.641 60.703 61.300 0.073 0.000 1.033 214 I CB 1.856 39.905 38.000 0.082 0.000 1.230 214 I HN 0.582 nan 8.210 nan 0.000 0.447 215 G N 2.784 111.518 108.800 -0.111 0.000 3.026 215 G HA2 0.025 3.986 3.960 0.000 0.000 0.208 215 G HA3 0.025 3.986 3.960 0.000 0.000 0.208 215 G C -0.292 174.149 174.900 -0.766 0.000 1.169 215 G CA 0.568 45.419 45.100 -0.415 0.000 0.788 215 G HN 0.446 nan 8.290 nan 0.000 0.533 216 Y N -1.179 119.148 120.300 0.044 0.000 2.553 216 Y HA 0.451 5.001 4.550 0.000 0.000 0.347 216 Y C -2.386 173.549 175.900 0.059 0.000 1.019 216 Y CA -2.771 55.360 58.100 0.051 0.000 1.032 216 Y CB 1.472 39.959 38.460 0.047 0.000 1.284 216 Y HN -0.166 nan 8.280 nan 0.000 0.466 217 P HA 0.260 nan 4.420 nan 0.000 0.271 217 P C -0.842 176.546 177.300 0.146 0.000 1.216 217 P CA 0.251 63.440 63.100 0.148 0.000 0.771 217 P CB 0.564 32.350 31.700 0.143 0.000 0.864 218 I N 2.559 123.183 120.570 0.090 0.000 2.382 218 I HA 0.213 4.383 4.170 0.000 0.000 0.286 218 I C -0.071 176.082 176.117 0.060 0.000 1.002 218 I CA -0.258 61.086 61.300 0.073 0.000 1.135 218 I CB 1.613 39.639 38.000 0.043 0.000 1.288 218 I HN 0.171 nan 8.210 nan 0.000 0.448 219 T N 7.109 121.712 114.554 0.081 0.000 2.758 219 T HA 0.359 4.709 4.350 0.000 0.000 0.285 219 T C -0.440 174.380 174.700 0.200 0.000 0.981 219 T CA -0.369 61.802 62.100 0.119 0.000 0.965 219 T CB 1.323 70.271 68.868 0.133 0.000 0.927 219 T HN 0.216 nan 8.240 nan 0.000 0.448 220 L N 5.428 126.748 121.223 0.162 0.000 2.255 220 L HA 0.536 4.876 4.340 0.000 0.000 0.289 220 L C -0.984 176.055 176.870 0.283 0.000 1.046 220 L CA -0.599 54.347 54.840 0.176 0.000 0.816 220 L CB -0.558 41.553 42.059 0.086 0.000 1.197 220 L HN 0.389 nan 8.230 nan 0.000 0.427 221 F N 4.584 124.526 119.950 -0.013 0.000 2.459 221 F HA 0.371 4.898 4.527 0.000 0.000 0.346 221 F C 0.718 176.514 175.800 -0.006 0.000 1.128 221 F CA -0.312 57.681 58.000 -0.013 0.000 1.268 221 F CB 0.796 39.790 39.000 -0.010 0.000 1.161 221 F HN 0.414 nan 8.300 nan 0.000 0.583 222 V N -0.363 119.633 119.914 0.136 0.000 2.975 222 V HA 0.656 4.776 4.120 0.000 0.000 0.318 222 V C -0.311 175.829 176.094 0.078 0.000 1.077 222 V CA -0.986 61.360 62.300 0.078 0.000 1.000 222 V CB 1.657 33.496 31.823 0.025 0.000 1.066 222 V HN 0.756 nan 8.190 nan 0.000 0.452 223 E N 0.000 120.234 120.200 0.057 0.000 2.725 223 E HA 0.000 4.350 4.350 0.000 0.000 0.291 223 E CA 0.000 56.430 56.400 0.050 0.000 0.976 223 E CB 0.000 29.729 29.700 0.048 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440