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 1uyl_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.074 176.094 -0.033 0.000 1.182 17 V CA 0.000 62.307 62.300 0.012 0.000 1.235 17 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 18 E N 1.824 122.012 120.200 -0.020 0.000 2.191 18 E HA 0.666 5.015 4.350 -0.001 0.000 0.278 18 E C -0.654 175.783 176.600 -0.273 0.000 0.972 18 E CA -0.543 55.751 56.400 -0.177 0.000 0.804 18 E CB 2.100 31.707 29.700 -0.155 0.000 1.110 18 E HN 0.668 nan 8.360 nan 0.000 0.394 19 T N 3.111 117.380 114.554 -0.476 0.000 2.797 19 T HA 0.495 4.844 4.350 -0.001 0.000 0.279 19 T C -0.882 173.356 174.700 -0.770 0.000 0.991 19 T CA -0.507 61.317 62.100 -0.459 0.000 0.979 19 T CB 0.291 68.976 68.868 -0.305 0.000 0.943 19 T HN 0.197 nan 8.240 nan 0.000 0.444 20 F N 1.056 120.561 119.950 -0.741 0.000 2.561 20 F HA 0.706 5.233 4.527 -0.001 0.000 0.321 20 F C 0.399 175.727 175.800 -0.786 0.000 1.065 20 F CA -1.371 56.127 58.000 -0.837 0.000 0.934 20 F CB 1.334 39.527 39.000 -1.345 0.000 1.215 20 F HN 0.596 nan 8.300 nan 0.000 0.471 21 A N 1.906 124.587 122.820 -0.231 0.000 2.331 21 A HA 0.614 4.933 4.320 -0.001 0.000 0.283 21 A C -0.856 176.768 177.584 0.066 0.000 1.142 21 A CA -0.380 51.598 52.037 -0.098 0.000 0.812 21 A CB -0.126 18.874 19.000 -0.000 0.000 1.074 21 A HN 0.513 nan 8.150 nan 0.000 0.497 22 F N 1.066 121.170 119.950 0.255 0.000 2.563 22 F HA 0.123 4.650 4.527 -0.001 0.000 0.363 22 F C 1.418 177.318 175.800 0.166 0.000 1.123 22 F CA 0.731 58.917 58.000 0.309 0.000 1.307 22 F CB 0.473 39.610 39.000 0.228 0.000 1.115 22 F HN 0.640 nan 8.300 nan 0.000 0.592 23 Q N 1.348 121.357 119.800 0.349 0.000 2.369 23 Q HA 0.082 4.421 4.340 -0.001 0.000 0.295 23 Q C 1.206 177.296 176.000 0.150 0.000 1.075 23 Q CA 0.355 56.274 55.803 0.193 0.000 0.941 23 Q CB 0.535 29.361 28.738 0.145 0.000 1.260 23 Q HN 0.840 nan 8.270 nan 0.000 0.417 24 A N 2.713 125.588 122.820 0.091 0.000 1.940 24 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 24 A C 1.624 179.217 177.584 0.014 0.000 1.176 24 A CA 1.902 53.972 52.037 0.054 0.000 0.631 24 A CB -0.289 18.732 19.000 0.035 0.000 0.814 24 A HN 0.818 nan 8.150 nan 0.000 0.446 25 E N -0.366 119.837 120.200 0.005 0.000 2.106 25 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 25 E C 1.638 178.186 176.600 -0.087 0.000 0.984 25 E CA 1.038 57.418 56.400 -0.033 0.000 0.806 25 E CB -0.310 29.377 29.700 -0.022 0.000 0.750 25 E HN 0.628 nan 8.360 nan 0.000 0.458 26 I N 0.644 121.157 120.570 -0.094 0.000 2.286 26 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 26 I C 2.148 178.079 176.117 -0.310 0.000 1.104 26 I CA 1.069 62.218 61.300 -0.251 0.000 1.397 26 I CB -0.678 37.203 38.000 -0.198 0.000 1.072 26 I HN 0.055 nan 8.210 nan 0.000 0.417 27 A N -0.206 122.520 122.820 -0.156 0.000 1.940 27 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 27 A C 2.268 179.765 177.584 -0.144 0.000 1.176 27 A CA 1.811 53.758 52.037 -0.151 0.000 0.631 27 A CB -0.673 18.338 19.000 0.018 0.000 0.814 27 A HN 0.514 nan 8.150 nan 0.000 0.446 28 Q N -1.187 118.550 119.800 -0.107 0.000 2.079 28 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 28 Q C 2.099 178.028 176.000 -0.118 0.000 0.974 28 Q CA 1.312 57.060 55.803 -0.093 0.000 0.840 28 Q CB -0.340 28.357 28.738 -0.069 0.000 0.898 28 Q HN 0.601 nan 8.270 nan 0.000 0.430 29 L N 0.470 121.603 121.223 -0.150 0.000 2.012 29 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 29 L C 2.073 178.860 176.870 -0.139 0.000 1.073 29 L CA 1.858 56.616 54.840 -0.136 0.000 0.748 29 L CB -0.346 41.599 42.059 -0.191 0.000 0.891 29 L HN 0.251 nan 8.230 nan 0.000 0.431 30 M N -1.351 118.108 119.600 -0.235 0.000 2.108 30 M HA -0.217 4.262 4.480 -0.001 0.000 0.261 30 M C 2.288 178.502 176.300 -0.143 0.000 1.066 30 M CA 2.005 57.162 55.300 -0.238 0.000 1.107 30 M CB -0.463 31.870 32.600 -0.445 0.000 1.356 30 M HN 0.267 nan 8.290 nan 0.000 0.406 31 S N 0.937 116.563 115.700 -0.124 0.000 2.382 31 S HA -0.108 4.361 4.470 -0.001 0.000 0.228 31 S C 1.803 176.378 174.600 -0.043 0.000 1.027 31 S CA 1.063 59.222 58.200 -0.068 0.000 0.991 31 S CB -0.419 62.746 63.200 -0.058 0.000 0.823 31 S HN 0.458 nan 8.310 nan 0.000 0.469 32 L N 1.316 122.505 121.223 -0.056 0.000 2.012 32 L HA -0.101 4.239 4.340 -0.001 0.000 0.210 32 L C 2.012 178.869 176.870 -0.022 0.000 1.073 32 L CA 1.553 56.362 54.840 -0.050 0.000 0.748 32 L CB -0.301 41.705 42.059 -0.088 0.000 0.891 32 L HN 0.280 nan 8.230 nan 0.000 0.431 33 I N -0.169 120.398 120.570 -0.006 0.000 2.286 33 I HA -0.332 3.838 4.170 -0.001 0.000 0.248 33 I C 2.345 178.493 176.117 0.052 0.000 1.115 33 I CA 1.521 62.840 61.300 0.031 0.000 1.392 33 I CB -0.175 37.867 38.000 0.071 0.000 1.065 33 I HN 0.297 nan 8.210 nan 0.000 0.418 34 I N 0.475 121.071 120.570 0.044 0.000 2.353 34 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 34 I C 1.843 177.997 176.117 0.061 0.000 1.119 34 I CA 1.159 62.496 61.300 0.062 0.000 1.417 34 I CB -0.244 37.784 38.000 0.047 0.000 1.078 34 I HN 0.278 nan 8.210 nan 0.000 0.421 35 N N -0.396 118.331 118.700 0.046 0.000 2.322 35 N HA 0.058 4.797 4.740 -0.001 0.000 0.181 35 N C 0.317 175.875 175.510 0.081 0.000 1.088 35 N CA 0.327 53.412 53.050 0.057 0.000 0.885 35 N CB 0.323 38.830 38.487 0.034 0.000 1.013 35 N HN 0.160 nan 8.380 nan 0.000 0.472 36 T N 1.571 116.169 114.554 0.074 0.000 2.884 36 T HA 0.098 4.447 4.350 -0.001 0.000 0.298 36 T C -0.164 174.642 174.700 0.175 0.000 0.998 36 T CA -0.320 61.841 62.100 0.103 0.000 1.124 36 T CB 0.489 69.384 68.868 0.045 0.000 0.931 36 T HN 0.005 nan 8.240 nan 0.000 0.531 37 F N 5.169 125.172 119.950 0.088 0.000 2.472 37 F HA 0.427 4.954 4.527 -0.001 0.000 0.364 37 F C -0.624 175.289 175.800 0.187 0.000 1.090 37 F CA -0.811 57.253 58.000 0.107 0.000 1.188 37 F CB 0.026 39.066 39.000 0.066 0.000 1.105 37 F HN 0.571 nan 8.300 nan 0.000 0.536 38 Y N 4.775 124.664 120.300 -0.685 0.000 2.275 38 Y HA 0.229 4.779 4.550 -0.001 0.000 0.319 38 Y C -0.226 175.400 175.900 -0.455 0.000 1.204 38 Y CA -0.626 57.206 58.100 -0.446 0.000 1.136 38 Y CB 1.113 39.480 38.460 -0.154 0.000 1.228 38 Y HN 0.499 nan 8.280 nan 0.000 0.413 39 S N 3.109 118.258 115.700 -0.919 0.000 2.470 39 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 39 S C 0.877 175.147 174.600 -0.550 0.000 1.006 39 S CA 0.499 58.331 58.200 -0.614 0.000 0.934 39 S CB -0.147 62.823 63.200 -0.384 0.000 0.778 39 S HN 0.744 nan 8.310 nan 0.000 0.517 40 N N 1.664 119.801 118.700 -0.938 0.000 3.243 40 N HA 0.079 4.819 4.740 -0.001 0.000 0.310 40 N C 0.665 176.043 175.510 -0.220 0.000 1.313 40 N CA -0.088 52.661 53.050 -0.502 0.000 1.204 40 N CB 0.023 38.273 38.487 -0.395 0.000 1.483 40 N HN 0.287 nan 8.380 nan 0.000 0.553 41 K N 0.378 120.741 120.400 -0.062 0.000 2.288 41 K HA -0.141 4.178 4.320 -0.001 0.000 0.201 41 K C 1.625 178.334 176.600 0.181 0.000 1.048 41 K CA 0.851 57.223 56.287 0.141 0.000 0.956 41 K CB 0.142 32.715 32.500 0.122 0.000 0.746 41 K HN 0.574 nan 8.250 nan 0.000 0.461 42 E N 1.645 121.935 120.200 0.150 0.000 2.333 42 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 42 E C 1.683 178.179 176.600 -0.174 0.000 1.007 42 E CA 0.958 57.398 56.400 0.067 0.000 0.845 42 E CB -0.619 29.210 29.700 0.215 0.000 0.766 42 E HN 0.441 nan 8.360 nan 0.000 0.507 43 I N -0.116 120.385 120.570 -0.115 0.000 2.850 43 I HA -0.120 4.050 4.170 -0.001 0.000 0.266 43 I C 2.174 178.148 176.117 -0.238 0.000 1.257 43 I CA 0.650 61.798 61.300 -0.253 0.000 1.465 43 I CB -0.998 36.911 38.000 -0.151 0.000 1.091 43 I HN 0.149 nan 8.210 nan 0.000 0.467 44 F N 0.551 120.395 119.950 -0.177 0.000 2.161 44 F HA -0.134 4.393 4.527 0.000 0.000 0.300 44 F C 1.915 177.604 175.800 -0.186 0.000 1.089 44 F CA 1.321 59.205 58.000 -0.194 0.000 1.282 44 F CB -1.120 37.731 39.000 -0.248 0.000 1.010 44 F HN 0.185 nan 8.300 nan 0.000 0.485 45 L N 1.310 121.707 121.223 -1.377 0.000 2.056 45 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 45 L C 2.824 179.443 176.870 -0.419 0.000 1.078 45 L CA 1.780 56.031 54.840 -0.983 0.000 0.749 45 L CB -0.966 40.482 42.059 -1.018 0.000 0.901 45 L HN 0.324 nan 8.230 nan 0.000 0.433 46 R N -0.675 119.616 120.500 -0.347 0.000 2.096 46 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 46 R C 1.912 178.126 176.300 -0.143 0.000 1.127 46 R CA 1.498 57.483 56.100 -0.191 0.000 0.968 46 R CB -0.185 30.005 30.300 -0.184 0.000 0.861 46 R HN 0.393 nan 8.270 nan 0.000 0.440 47 E N 1.009 121.116 120.200 -0.155 0.000 2.051 47 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 47 E C 2.171 178.729 176.600 -0.070 0.000 0.991 47 E CA 1.167 57.510 56.400 -0.095 0.000 0.799 47 E CB -0.298 29.355 29.700 -0.079 0.000 0.748 47 E HN 0.434 nan 8.360 nan 0.000 0.449 48 L N 0.361 121.537 121.223 -0.079 0.000 2.141 48 L HA -0.075 4.265 4.340 -0.001 0.000 0.209 48 L C 2.542 179.378 176.870 -0.055 0.000 1.094 48 L CA 0.616 55.430 54.840 -0.044 0.000 0.763 48 L CB -0.324 41.719 42.059 -0.027 0.000 0.908 48 L HN 0.063 nan 8.230 nan 0.000 0.437 49 I N -0.964 119.560 120.570 -0.078 0.000 2.315 49 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 49 I C 2.823 178.922 176.117 -0.031 0.000 1.117 49 I CA 1.121 62.387 61.300 -0.057 0.000 1.404 49 I CB -0.197 37.767 38.000 -0.060 0.000 1.071 49 I HN 0.204 nan 8.210 nan 0.000 0.419 50 S N 1.182 116.863 115.700 -0.032 0.000 2.356 50 S HA -0.193 4.276 4.470 -0.001 0.000 0.223 50 S C 1.876 176.463 174.600 -0.022 0.000 1.032 50 S CA 1.791 59.982 58.200 -0.015 0.000 1.005 50 S CB -0.273 62.911 63.200 -0.025 0.000 0.867 50 S HN 0.409 nan 8.310 nan 0.000 0.449 51 N N 1.368 120.047 118.700 -0.035 0.000 2.149 51 N HA -0.021 4.719 4.740 -0.001 0.000 0.188 51 N C 1.949 177.424 175.510 -0.058 0.000 1.019 51 N CA 1.419 54.443 53.050 -0.045 0.000 0.857 51 N CB -0.892 37.569 38.487 -0.042 0.000 0.997 51 N HN 0.352 nan 8.380 nan 0.000 0.426 52 S N 0.136 115.799 115.700 -0.061 0.000 2.356 52 S HA -0.129 4.341 4.470 -0.001 0.000 0.223 52 S C 2.094 176.624 174.600 -0.116 0.000 1.032 52 S CA 1.239 59.385 58.200 -0.090 0.000 1.005 52 S CB -0.438 62.708 63.200 -0.089 0.000 0.867 52 S HN 0.419 nan 8.310 nan 0.000 0.449 53 S N 1.303 116.970 115.700 -0.055 0.000 2.370 53 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 53 S C 1.471 176.072 174.600 0.002 0.000 1.033 53 S CA 1.524 59.726 58.200 0.004 0.000 1.011 53 S CB -0.586 62.695 63.200 0.135 0.000 0.852 53 S HN 0.392 nan 8.310 nan 0.000 0.457 54 D N 1.343 121.738 120.400 -0.008 0.000 2.117 54 D HA -0.004 4.636 4.640 -0.001 0.000 0.197 54 D C 2.201 178.480 176.300 -0.035 0.000 0.987 54 D CA 1.339 55.333 54.000 -0.010 0.000 0.829 54 D CB -0.663 40.122 40.800 -0.025 0.000 0.961 54 D HN 0.507 nan 8.370 nan 0.000 0.460 55 A N 0.342 123.120 122.820 -0.070 0.000 1.969 55 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 55 A C 2.343 179.864 177.584 -0.105 0.000 1.169 55 A CA 0.745 52.735 52.037 -0.079 0.000 0.635 55 A CB -0.621 18.324 19.000 -0.091 0.000 0.810 55 A HN 0.197 nan 8.150 nan 0.000 0.445 56 L N -0.672 120.431 121.223 -0.200 0.000 2.109 56 L HA -0.138 4.201 4.340 -0.001 0.000 0.207 56 L C 1.897 178.707 176.870 -0.100 0.000 1.086 56 L CA 1.136 55.781 54.840 -0.325 0.000 0.760 56 L CB -0.472 41.001 42.059 -0.976 0.000 0.910 56 L HN 0.249 nan 8.230 nan 0.000 0.437 57 D N 0.201 120.612 120.400 0.020 0.000 2.178 57 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 57 D C 2.172 178.533 176.300 0.101 0.000 0.980 57 D CA 1.113 55.199 54.000 0.142 0.000 0.842 57 D CB 0.053 40.924 40.800 0.118 0.000 0.948 57 D HN 0.249 nan 8.370 nan 0.000 0.472 58 K N -0.129 120.298 120.400 0.046 0.000 2.062 58 K HA -0.055 4.264 4.320 -0.001 0.000 0.205 58 K C 2.005 178.653 176.600 0.079 0.000 1.051 58 K CA 0.360 56.684 56.287 0.062 0.000 0.941 58 K CB 0.019 32.535 32.500 0.026 0.000 0.719 58 K HN 0.042 nan 8.250 nan 0.000 0.440 59 I N 1.488 122.072 120.570 0.024 0.000 2.439 59 I HA -0.174 3.996 4.170 -0.001 0.000 0.251 59 I C 2.278 178.418 176.117 0.038 0.000 1.139 59 I CA 1.134 62.437 61.300 0.004 0.000 1.438 59 I CB -0.155 37.817 38.000 -0.047 0.000 1.085 59 I HN 0.015 nan 8.210 nan 0.000 0.427 60 R N -0.841 119.704 120.500 0.075 0.000 2.070 60 R HA -0.274 4.065 4.340 -0.001 0.000 0.233 60 R C 2.482 178.842 176.300 0.101 0.000 1.137 60 R CA 2.064 58.223 56.100 0.098 0.000 0.945 60 R CB -0.773 29.624 30.300 0.161 0.000 0.845 60 R HN 0.417 nan 8.270 nan 0.000 0.430 61 Y N 1.687 122.003 120.300 0.026 0.000 2.128 61 Y HA -0.237 4.312 4.550 -0.001 0.000 0.284 61 Y C 1.896 177.801 175.900 0.009 0.000 1.154 61 Y CA 2.240 60.351 58.100 0.018 0.000 1.149 61 Y CB -0.086 38.384 38.460 0.017 0.000 0.976 61 Y HN 0.231 nan 8.280 nan 0.000 0.505 62 E N -0.716 119.514 120.200 0.051 0.000 2.110 62 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 62 E C 2.295 178.844 176.600 -0.086 0.000 0.988 62 E CA 1.434 57.814 56.400 -0.032 0.000 0.804 62 E CB -0.285 29.430 29.700 0.025 0.000 0.745 62 E HN 0.582 nan 8.360 nan 0.000 0.458 63 S N 0.834 116.500 115.700 -0.057 0.000 2.447 63 S HA -0.072 4.397 4.470 -0.001 0.000 0.233 63 S C 2.006 176.557 174.600 -0.082 0.000 1.006 63 S CA 0.471 58.638 58.200 -0.055 0.000 0.957 63 S CB -0.363 62.821 63.200 -0.027 0.000 0.773 63 S HN 0.184 nan 8.310 nan 0.000 0.507 64 L N 1.653 122.794 121.223 -0.136 0.000 2.141 64 L HA -0.031 4.308 4.340 -0.001 0.000 0.209 64 L C 2.721 179.508 176.870 -0.138 0.000 1.094 64 L CA 1.563 56.317 54.840 -0.144 0.000 0.763 64 L CB -0.926 41.004 42.059 -0.216 0.000 0.908 64 L HN 0.630 nan 8.230 nan 0.000 0.437 65 T N -5.871 108.587 114.554 -0.160 0.000 3.010 65 T HA 0.082 4.431 4.350 -0.001 0.000 0.257 65 T C 0.228 174.884 174.700 -0.074 0.000 1.020 65 T CA -0.233 61.798 62.100 -0.115 0.000 0.938 65 T CB 0.331 69.121 68.868 -0.130 0.000 1.049 65 T HN 0.042 nan 8.240 nan 0.000 0.522 66 D N 1.201 121.560 120.400 -0.069 0.000 2.411 66 D HA 0.326 4.966 4.640 -0.001 0.000 0.239 66 D C -2.536 173.740 176.300 -0.039 0.000 1.307 66 D CA -2.004 51.970 54.000 -0.044 0.000 0.930 66 D CB 1.808 42.587 40.800 -0.035 0.000 1.395 66 D HN -0.138 nan 8.370 nan 0.000 0.536 67 P HA -0.127 nan 4.420 nan 0.000 0.221 67 P C 1.413 178.699 177.300 -0.024 0.000 1.145 67 P CA 0.950 64.033 63.100 -0.029 0.000 0.795 67 P CB 0.173 31.858 31.700 -0.024 0.000 0.775 68 S N -0.638 115.049 115.700 -0.021 0.000 2.442 68 S HA -0.127 4.343 4.470 -0.001 0.000 0.236 68 S C 1.757 176.344 174.600 -0.021 0.000 1.007 68 S CA 0.799 58.989 58.200 -0.018 0.000 0.965 68 S CB -0.836 62.357 63.200 -0.013 0.000 0.773 68 S HN 0.066 nan 8.310 nan 0.000 0.504 69 K N 1.332 121.716 120.400 -0.027 0.000 2.280 69 K HA 0.111 4.430 4.320 -0.001 0.000 0.202 69 K C 1.517 178.094 176.600 -0.039 0.000 1.047 69 K CA 0.713 56.978 56.287 -0.036 0.000 0.942 69 K CB -0.521 31.955 32.500 -0.040 0.000 0.739 69 K HN 0.512 nan 8.250 nan 0.000 0.457 70 L N 0.719 121.924 121.223 -0.030 0.000 2.611 70 L HA 0.020 4.360 4.340 -0.001 0.000 0.229 70 L C 0.919 177.775 176.870 -0.023 0.000 1.137 70 L CA -0.124 54.700 54.840 -0.027 0.000 0.901 70 L CB -0.094 41.952 42.059 -0.021 0.000 1.098 70 L HN -0.088 nan 8.230 nan 0.000 0.456 71 D N 0.337 120.724 120.400 -0.021 0.000 2.221 71 D HA -0.146 4.494 4.640 -0.001 0.000 0.204 71 D C 2.109 178.400 176.300 -0.015 0.000 0.982 71 D CA 1.474 55.464 54.000 -0.016 0.000 0.857 71 D CB 0.122 40.915 40.800 -0.013 0.000 0.934 71 D HN 0.324 nan 8.370 nan 0.000 0.475 72 S N -0.909 114.780 115.700 -0.020 0.000 2.631 72 S HA 0.396 4.865 4.470 -0.001 0.000 0.217 72 S C 0.916 175.506 174.600 -0.017 0.000 0.958 72 S CA 0.103 58.292 58.200 -0.018 0.000 0.920 72 S CB 0.452 63.637 63.200 -0.024 0.000 0.776 72 S HN 0.246 nan 8.310 nan 0.000 0.517 73 G N 0.965 109.754 108.800 -0.019 0.000 2.380 73 G HA2 0.100 4.060 3.960 -0.001 0.000 0.250 73 G HA3 0.100 4.060 3.960 -0.001 0.000 0.250 73 G C -0.252 174.632 174.900 -0.027 0.000 1.578 73 G CA -0.892 44.196 45.100 -0.021 0.000 0.974 73 G HN 0.121 nan 8.290 nan 0.000 0.680 74 K N 0.316 120.698 120.400 -0.031 0.000 2.361 74 K HA 0.080 4.399 4.320 -0.001 0.000 0.196 74 K C 0.601 177.179 176.600 -0.037 0.000 1.039 74 K CA 0.401 56.671 56.287 -0.028 0.000 1.001 74 K CB 0.578 33.064 32.500 -0.023 0.000 0.795 74 K HN 0.639 nan 8.250 nan 0.000 0.495 75 E N 1.972 122.128 120.200 -0.074 0.000 2.257 75 E HA 0.149 4.498 4.350 -0.001 0.000 0.278 75 E C -0.684 175.859 176.600 -0.095 0.000 1.049 75 E CA -0.047 56.274 56.400 -0.132 0.000 0.876 75 E CB 0.792 30.304 29.700 -0.313 0.000 1.035 75 E HN 0.082 nan 8.360 nan 0.000 0.419 76 L N 5.355 126.575 121.223 -0.005 0.000 2.277 76 L HA 0.442 4.782 4.340 -0.001 0.000 0.284 76 L C -0.048 176.941 176.870 0.197 0.000 1.028 76 L CA -0.397 54.484 54.840 0.068 0.000 0.835 76 L CB -0.103 42.032 42.059 0.127 0.000 1.215 76 L HN 0.757 nan 8.230 nan 0.000 0.425 77 H N 2.153 121.214 119.070 -0.014 0.000 2.932 77 H HA 0.694 5.249 4.556 -0.002 0.000 0.307 77 H C -1.551 173.767 175.328 -0.018 0.000 1.391 77 H CA -1.184 54.886 56.048 0.037 0.000 1.130 77 H CB 1.728 31.536 29.762 0.075 0.000 1.836 77 H HN 0.316 nan 8.280 nan 0.000 0.522 78 I N 1.327 121.829 120.570 -0.114 0.000 2.533 78 I HA 0.281 4.450 4.170 -0.001 0.000 0.290 78 I C -1.065 174.891 176.117 -0.268 0.000 1.056 78 I CA -0.534 60.649 61.300 -0.196 0.000 1.057 78 I CB 2.038 39.993 38.000 -0.076 0.000 1.240 78 I HN 0.566 nan 8.210 nan 0.000 0.423 79 N N 6.484 124.994 118.700 -0.316 0.000 2.314 79 N HA 0.679 5.418 4.740 -0.001 0.000 0.304 79 N C -1.400 173.924 175.510 -0.310 0.000 1.073 79 N CA -0.792 52.076 53.050 -0.303 0.000 0.822 79 N CB 2.266 40.483 38.487 -0.450 0.000 1.280 79 N HN 0.333 nan 8.380 nan 0.000 0.489 80 L N 3.013 124.076 121.223 -0.266 0.000 2.305 80 L HA 0.563 4.903 4.340 -0.001 0.000 0.284 80 L C -0.794 175.904 176.870 -0.286 0.000 1.013 80 L CA -0.566 54.150 54.840 -0.206 0.000 0.819 80 L CB 1.139 43.150 42.059 -0.080 0.000 1.227 80 L HN 0.446 nan 8.230 nan 0.000 0.417 81 I N 5.277 125.671 120.570 -0.293 0.000 2.466 81 I HA 0.343 4.513 4.170 -0.001 0.000 0.279 81 I C -2.389 173.671 176.117 -0.096 0.000 1.033 81 I CA -1.749 59.386 61.300 -0.275 0.000 1.123 81 I CB 1.975 39.718 38.000 -0.428 0.000 1.237 81 I HN 0.313 nan 8.210 nan 0.000 0.460 82 P HA 0.248 nan 4.420 nan 0.000 0.286 82 P C -1.123 176.190 177.300 0.021 0.000 1.261 82 P CA -0.564 62.544 63.100 0.012 0.000 0.821 82 P CB 1.465 33.190 31.700 0.042 0.000 1.013 83 N N 2.234 120.941 118.700 0.013 0.000 2.558 83 N HA 0.120 4.859 4.740 -0.001 0.000 0.285 83 N C 0.410 175.932 175.510 0.020 0.000 1.112 83 N CA -0.325 52.737 53.050 0.020 0.000 0.857 83 N CB 1.236 39.730 38.487 0.012 0.000 1.376 83 N HN 0.164 nan 8.380 nan 0.000 0.526 84 K N 1.696 122.112 120.400 0.026 0.000 2.217 84 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 84 K C 1.027 177.641 176.600 0.024 0.000 1.051 84 K CA 1.140 57.441 56.287 0.024 0.000 0.952 84 K CB 0.420 32.933 32.500 0.022 0.000 0.736 84 K HN 0.442 nan 8.250 nan 0.000 0.453 85 Q N 0.801 120.617 119.800 0.026 0.000 2.083 85 Q HA -0.106 4.234 4.340 -0.001 0.000 0.198 85 Q C 1.178 177.197 176.000 0.033 0.000 0.969 85 Q CA 1.353 57.172 55.803 0.027 0.000 0.838 85 Q CB 0.119 28.873 28.738 0.027 0.000 0.900 85 Q HN 0.203 nan 8.270 nan 0.000 0.436 86 D N -0.529 119.891 120.400 0.034 0.000 2.349 86 D HA 0.030 4.670 4.640 -0.001 0.000 0.215 86 D C -0.151 176.180 176.300 0.051 0.000 1.016 86 D CA 0.103 54.131 54.000 0.047 0.000 0.870 86 D CB 0.165 40.990 40.800 0.043 0.000 0.917 86 D HN 0.107 nan 8.370 nan 0.000 0.524 87 R N 0.824 121.344 120.500 0.033 0.000 3.336 87 R HA -0.158 4.181 4.340 -0.001 0.000 0.260 87 R C -0.955 175.349 176.300 0.007 0.000 1.032 87 R CA 0.899 57.017 56.100 0.029 0.000 0.693 87 R CB -2.175 28.150 30.300 0.042 0.000 1.134 87 R HN 0.318 nan 8.270 nan 0.000 0.433 88 T N -1.844 112.694 114.554 -0.026 0.000 2.876 88 T HA 0.633 4.983 4.350 -0.001 0.000 0.289 88 T C -0.509 174.149 174.700 -0.069 0.000 1.014 88 T CA -1.115 60.925 62.100 -0.100 0.000 0.986 88 T CB 2.313 71.075 68.868 -0.176 0.000 1.021 88 T HN 0.154 nan 8.240 nan 0.000 0.458 89 L N 2.154 123.328 121.223 -0.082 0.000 2.325 89 L HA 0.687 5.027 4.340 -0.001 0.000 0.281 89 L C -0.563 176.260 176.870 -0.078 0.000 1.004 89 L CA -0.020 54.795 54.840 -0.041 0.000 0.823 89 L CB 1.871 43.951 42.059 0.036 0.000 1.236 89 L HN 0.946 nan 8.230 nan 0.000 0.415 90 T N 6.145 120.641 114.554 -0.097 0.000 2.797 90 T HA 0.629 4.978 4.350 -0.001 0.000 0.279 90 T C -0.471 174.154 174.700 -0.126 0.000 0.991 90 T CA -0.081 61.950 62.100 -0.115 0.000 0.979 90 T CB 0.941 69.728 68.868 -0.134 0.000 0.943 90 T HN 0.324 nan 8.240 nan 0.000 0.444 91 I N 3.572 124.084 120.570 -0.096 0.000 2.330 91 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 91 I C -0.340 175.709 176.117 -0.113 0.000 1.001 91 I CA -0.521 60.715 61.300 -0.105 0.000 1.193 91 I CB 1.411 39.371 38.000 -0.065 0.000 1.345 91 I HN 0.307 nan 8.210 nan 0.000 0.461 92 V N 5.570 125.390 119.914 -0.157 0.000 2.555 92 V HA 0.641 4.760 4.120 -0.001 0.000 0.302 92 V C -0.671 175.337 176.094 -0.144 0.000 1.038 92 V CA -0.593 61.622 62.300 -0.141 0.000 0.887 92 V CB 1.859 33.582 31.823 -0.167 0.000 0.991 92 V HN 0.873 nan 8.190 nan 0.000 0.434 93 D N 0.996 121.336 120.400 -0.101 0.000 2.523 93 D HA 0.500 5.139 4.640 -0.001 0.000 0.236 93 D C 0.115 176.390 176.300 -0.041 0.000 1.094 93 D CA -0.443 53.502 54.000 -0.092 0.000 0.942 93 D CB 1.928 42.659 40.800 -0.114 0.000 1.447 93 D HN 0.498 nan 8.370 nan 0.000 0.479 94 T N -1.778 112.775 114.554 -0.002 0.000 3.258 94 T HA 0.511 4.861 4.350 -0.001 0.000 0.259 94 T C 0.939 175.607 174.700 -0.053 0.000 0.963 94 T CA -0.506 61.600 62.100 0.010 0.000 0.919 94 T CB -0.350 68.569 68.868 0.086 0.000 1.110 94 T HN 0.547 nan 8.240 nan 0.000 0.550 95 G N 0.942 109.689 108.800 -0.089 0.000 2.486 95 G HA2 0.404 4.364 3.960 -0.001 0.000 0.272 95 G HA3 0.404 4.364 3.960 -0.001 0.000 0.272 95 G C 0.821 175.669 174.900 -0.088 0.000 1.426 95 G CA -0.694 44.341 45.100 -0.109 0.000 1.058 95 G HN 0.436 nan 8.290 nan 0.000 0.531 96 I N -0.165 120.354 120.570 -0.084 0.000 2.756 96 I HA 0.160 4.329 4.170 -0.001 0.000 0.262 96 I C 1.473 177.529 176.117 -0.102 0.000 1.225 96 I CA 1.485 62.717 61.300 -0.114 0.000 1.472 96 I CB -0.563 37.400 38.000 -0.062 0.000 1.094 96 I HN 0.964 nan 8.210 nan 0.000 0.454 97 G N 0.888 109.673 108.800 -0.025 0.000 2.796 97 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.226 97 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.226 97 G C -0.447 174.535 174.900 0.137 0.000 1.381 97 G CA -0.096 45.028 45.100 0.041 0.000 0.867 97 G HN 0.255 nan 8.290 nan 0.000 0.552 98 M N 0.683 120.356 119.600 0.121 0.000 2.446 98 M HA 0.472 4.951 4.480 -0.001 0.000 0.294 98 M C 0.711 177.021 176.300 0.017 0.000 1.158 98 M CA -0.352 54.968 55.300 0.035 0.000 0.899 98 M CB 2.626 35.175 32.600 -0.085 0.000 1.687 98 M HN 1.095 nan 8.290 nan 0.000 0.455 99 T N -1.897 112.578 114.554 -0.132 0.000 2.788 99 T HA 0.242 4.591 4.350 -0.001 0.000 0.287 99 T C 0.927 175.504 174.700 -0.206 0.000 1.007 99 T CA -0.542 61.469 62.100 -0.148 0.000 1.005 99 T CB 1.282 70.006 68.868 -0.239 0.000 1.012 99 T HN 0.831 nan 8.240 nan 0.000 0.530 100 K N 0.287 120.470 120.400 -0.361 0.000 2.063 100 K HA -0.110 4.210 4.320 -0.001 0.000 0.208 100 K C 2.443 178.851 176.600 -0.320 0.000 1.048 100 K CA 1.274 57.196 56.287 -0.608 0.000 0.928 100 K CB -0.834 31.130 32.500 -0.892 0.000 0.713 100 K HN 0.735 nan 8.250 nan 0.000 0.442 101 A N 1.556 124.245 122.820 -0.219 0.000 1.902 101 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 101 A C 1.679 179.170 177.584 -0.155 0.000 1.181 101 A CA 1.909 53.853 52.037 -0.154 0.000 0.623 101 A CB -0.492 18.442 19.000 -0.109 0.000 0.818 101 A HN 0.371 nan 8.150 nan 0.000 0.443 102 D N 0.143 120.442 120.400 -0.169 0.000 2.097 102 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 102 D C 1.992 178.166 176.300 -0.209 0.000 0.989 102 D CA 1.102 55.001 54.000 -0.168 0.000 0.827 102 D CB -0.366 40.336 40.800 -0.163 0.000 0.966 102 D HN 0.448 nan 8.370 nan 0.000 0.456 103 L N 0.555 121.642 121.223 -0.228 0.000 2.012 103 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 103 L C 2.609 179.335 176.870 -0.239 0.000 1.073 103 L CA 0.926 55.608 54.840 -0.262 0.000 0.748 103 L CB -0.352 41.624 42.059 -0.139 0.000 0.891 103 L HN 0.027 nan 8.230 nan 0.000 0.431 104 I N -0.338 120.115 120.570 -0.195 0.000 2.286 104 I HA -0.260 3.910 4.170 -0.001 0.000 0.248 104 I C 0.706 176.761 176.117 -0.104 0.000 1.115 104 I CA 1.173 62.367 61.300 -0.178 0.000 1.392 104 I CB -0.318 37.509 38.000 -0.287 0.000 1.065 104 I HN 0.263 nan 8.210 nan 0.000 0.418 105 N N 2.487 121.122 118.700 -0.108 0.000 3.243 105 N HA 0.050 4.790 4.740 -0.001 0.000 0.310 105 N C -0.605 174.858 175.510 -0.078 0.000 1.313 105 N CA 0.007 53.022 53.050 -0.059 0.000 1.204 105 N CB -0.300 38.153 38.487 -0.057 0.000 1.483 105 N HN 0.169 nan 8.380 nan 0.000 0.553 106 N N 1.071 119.722 118.700 -0.081 0.000 2.740 106 N HA -0.213 4.527 4.740 -0.001 0.000 0.248 106 N C -0.639 174.745 175.510 -0.210 0.000 1.062 106 N CA 0.501 53.527 53.050 -0.042 0.000 0.704 106 N CB -1.056 37.492 38.487 0.101 0.000 0.968 106 N HN 0.386 nan 8.380 nan 0.000 0.547 107 L N -2.269 118.718 121.223 -0.394 0.000 3.634 107 L HA -0.253 4.087 4.340 -0.001 0.000 0.423 107 L C 1.291 177.962 176.870 -0.332 0.000 1.253 107 L CA 1.228 55.751 54.840 -0.529 0.000 0.885 107 L CB -2.162 39.323 42.059 -0.957 0.000 1.789 107 L HN 0.643 nan 8.230 nan 0.000 0.904 108 G N -2.045 106.627 108.800 -0.215 0.000 2.153 108 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.252 108 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.252 108 G C 0.347 175.188 174.900 -0.099 0.000 0.994 108 G CA 0.857 45.873 45.100 -0.141 0.000 0.698 108 G HN 1.024 nan 8.290 nan 0.000 0.521 109 T N -1.673 112.831 114.554 -0.084 0.000 2.944 109 T HA 0.685 5.034 4.350 -0.001 0.000 0.284 109 T C 0.983 175.683 174.700 -0.000 0.000 1.010 109 T CA -0.503 61.580 62.100 -0.028 0.000 1.025 109 T CB 1.771 70.648 68.868 0.015 0.000 1.079 109 T HN 1.042 nan 8.240 nan 0.000 0.516 110 I N -0.571 120.008 120.570 0.016 0.000 2.889 110 I HA 0.577 4.747 4.170 -0.001 0.000 0.315 110 I C 1.513 177.655 176.117 0.042 0.000 1.207 110 I CA -1.130 60.184 61.300 0.023 0.000 1.202 110 I CB -0.324 37.686 38.000 0.018 0.000 1.693 110 I HN 0.712 nan 8.210 nan 0.000 0.538 111 A N 2.862 125.715 122.820 0.055 0.000 1.972 111 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 111 A C 2.431 180.027 177.584 0.020 0.000 1.169 111 A CA 1.666 53.737 52.037 0.057 0.000 0.635 111 A CB -0.244 18.805 19.000 0.083 0.000 0.810 111 A HN 0.701 nan 8.150 nan 0.000 0.446 112 K N 0.440 120.854 120.400 0.024 0.000 2.002 112 K HA -0.176 4.144 4.320 -0.001 0.000 0.209 112 K C 2.321 178.935 176.600 0.022 0.000 1.048 112 K CA 1.982 58.279 56.287 0.017 0.000 0.930 112 K CB -0.225 32.290 32.500 0.026 0.000 0.714 112 K HN 0.610 nan 8.250 nan 0.000 0.438 113 S N -0.490 115.229 115.700 0.033 0.000 2.383 113 S HA -0.048 4.421 4.470 -0.001 0.000 0.227 113 S C 2.195 176.835 174.600 0.067 0.000 1.026 113 S CA 0.885 59.111 58.200 0.042 0.000 0.981 113 S CB -0.687 62.537 63.200 0.041 0.000 0.818 113 S HN 0.477 nan 8.310 nan 0.000 0.472 114 G N 1.400 110.246 108.800 0.077 0.000 2.408 114 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.217 114 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.217 114 G C 1.461 176.432 174.900 0.119 0.000 1.150 114 G CA 1.347 46.523 45.100 0.127 0.000 0.776 114 G HN 0.535 nan 8.290 nan 0.000 0.542 115 T N 0.286 114.877 114.554 0.062 0.000 2.746 115 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 115 T C 2.224 176.933 174.700 0.016 0.000 1.039 115 T CA 1.538 63.667 62.100 0.048 0.000 1.142 115 T CB -0.131 68.727 68.868 -0.017 0.000 0.866 115 T HN 0.421 nan 8.240 nan 0.000 0.444 116 K N 1.072 121.477 120.400 0.009 0.000 2.032 116 K HA -0.076 4.243 4.320 -0.001 0.000 0.209 116 K C 2.481 179.067 176.600 -0.024 0.000 1.048 116 K CA 1.330 57.609 56.287 -0.013 0.000 0.927 116 K CB -0.339 32.163 32.500 0.004 0.000 0.712 116 K HN 0.269 nan 8.250 nan 0.000 0.441 117 A N 0.888 123.725 122.820 0.029 0.000 1.877 117 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 117 A C 2.024 179.472 177.584 -0.226 0.000 1.186 117 A CA 1.445 53.515 52.037 0.054 0.000 0.620 117 A CB -0.932 18.243 19.000 0.291 0.000 0.822 117 A HN 0.527 nan 8.150 nan 0.000 0.443 118 F N 0.171 119.735 119.950 -0.644 0.000 2.161 118 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 118 F C 2.228 177.666 175.800 -0.602 0.000 1.089 118 F CA 1.805 59.109 58.000 -1.160 0.000 1.282 118 F CB -0.432 38.142 39.000 -0.709 0.000 1.010 118 F HN 0.174 nan 8.300 nan 0.000 0.485 119 M N -0.291 119.071 119.600 -0.397 0.000 2.156 119 M HA -0.164 4.316 4.480 -0.001 0.000 0.264 119 M C 2.104 178.239 176.300 -0.274 0.000 1.067 119 M CA 1.612 56.686 55.300 -0.377 0.000 1.131 119 M CB -0.424 32.034 32.600 -0.236 0.000 1.368 119 M HN 0.098 nan 8.290 nan 0.000 0.416 120 E N 0.381 120.468 120.200 -0.188 0.000 2.058 120 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 120 E C 2.070 178.598 176.600 -0.120 0.000 0.997 120 E CA 1.416 57.747 56.400 -0.114 0.000 0.801 120 E CB -0.225 29.444 29.700 -0.051 0.000 0.746 120 E HN 0.519 nan 8.360 nan 0.000 0.450 121 A N 1.320 124.041 122.820 -0.165 0.000 1.902 121 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 121 A C 2.209 179.716 177.584 -0.128 0.000 1.181 121 A CA 1.021 53.008 52.037 -0.083 0.000 0.623 121 A CB -0.672 18.313 19.000 -0.024 0.000 0.818 121 A HN 0.143 nan 8.150 nan 0.000 0.443 122 L N -0.772 120.275 121.223 -0.293 0.000 2.187 122 L HA -0.264 4.076 4.340 -0.001 0.000 0.213 122 L C 2.756 179.534 176.870 -0.154 0.000 1.100 122 L CA 1.435 56.110 54.840 -0.276 0.000 0.765 122 L CB -0.494 41.287 42.059 -0.463 0.000 0.904 122 L HN 0.535 nan 8.230 nan 0.000 0.437 123 Q N -0.425 119.295 119.800 -0.134 0.000 2.187 123 Q HA 0.005 4.344 4.340 -0.001 0.000 0.199 123 Q C 1.797 177.772 176.000 -0.042 0.000 0.957 123 Q CA 1.034 56.789 55.803 -0.080 0.000 0.857 123 Q CB -0.014 28.678 28.738 -0.076 0.000 0.929 123 Q HN 0.482 nan 8.270 nan 0.000 0.453 124 A N 0.227 123.030 122.820 -0.028 0.000 2.412 124 A HA 0.431 4.751 4.320 -0.001 0.000 0.253 124 A C 1.113 178.708 177.584 0.018 0.000 1.334 124 A CA 0.551 52.590 52.037 0.003 0.000 0.929 124 A CB -0.488 18.525 19.000 0.022 0.000 0.983 124 A HN 0.413 nan 8.150 nan 0.000 0.508 125 G N -2.054 106.750 108.800 0.007 0.000 2.159 125 G HA2 0.106 4.065 3.960 -0.001 0.000 0.227 125 G HA3 0.106 4.065 3.960 -0.001 0.000 0.227 125 G C 0.516 175.442 174.900 0.044 0.000 0.986 125 G CA 0.162 45.276 45.100 0.024 0.000 0.651 125 G HN 1.556 nan 8.290 nan 0.000 0.523 126 A N 0.215 123.063 122.820 0.046 0.000 2.327 126 A HA 0.618 4.937 4.320 -0.001 0.000 0.255 126 A C 0.510 178.125 177.584 0.052 0.000 1.099 126 A CA 0.606 52.698 52.037 0.091 0.000 0.801 126 A CB 0.355 19.445 19.000 0.150 0.000 1.062 126 A HN 0.939 nan 8.150 nan 0.000 0.496 127 D N -1.147 119.315 120.400 0.103 0.000 2.566 127 D HA 0.327 4.966 4.640 -0.001 0.000 0.254 127 D C 0.560 176.903 176.300 0.070 0.000 1.090 127 D CA -0.592 53.444 54.000 0.061 0.000 1.034 127 D CB 1.082 41.962 40.800 0.133 0.000 1.434 127 D HN 0.280 nan 8.370 nan 0.000 0.509 128 I N 0.631 121.101 120.570 -0.167 0.000 2.423 128 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 128 I C 2.512 178.574 176.117 -0.093 0.000 1.151 128 I CA 1.612 62.784 61.300 -0.214 0.000 1.421 128 I CB -0.256 37.226 38.000 -0.863 0.000 1.079 128 I HN 0.466 nan 8.210 nan 0.000 0.431 129 S N 0.655 116.351 115.700 -0.007 0.000 2.469 129 S HA -0.137 4.333 4.470 -0.001 0.000 0.238 129 S C 1.713 176.360 174.600 0.078 0.000 0.998 129 S CA 0.868 59.134 58.200 0.110 0.000 0.957 129 S CB -0.443 62.874 63.200 0.195 0.000 0.764 129 S HN 0.471 nan 8.310 nan 0.000 0.514 130 M N 0.598 120.289 119.600 0.152 0.000 2.563 130 M HA 0.359 4.839 4.480 -0.001 0.000 0.231 130 M C 1.693 178.086 176.300 0.156 0.000 1.136 130 M CA 0.072 55.482 55.300 0.183 0.000 1.026 130 M CB -0.340 32.465 32.600 0.342 0.000 1.597 130 M HN 0.346 nan 8.290 nan 0.000 0.495 131 I N 0.743 121.276 120.570 -0.061 0.000 2.248 131 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 131 I C 2.147 178.130 176.117 -0.224 0.000 1.107 131 I CA 1.654 62.651 61.300 -0.506 0.000 1.373 131 I CB -0.111 37.569 38.000 -0.534 0.000 1.055 131 I HN 0.371 nan 8.210 nan 0.000 0.418 132 G N -0.448 108.272 108.800 -0.135 0.000 2.470 132 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 132 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 132 G C 1.471 176.277 174.900 -0.156 0.000 1.121 132 G CA 0.379 45.412 45.100 -0.113 0.000 0.766 132 G HN 0.515 nan 8.290 nan 0.000 0.553 133 Q N -0.914 118.734 119.800 -0.254 0.000 2.437 133 Q HA 0.033 4.372 4.340 -0.001 0.000 0.210 133 Q C 0.968 176.532 176.000 -0.727 0.000 0.972 133 Q CA 0.559 56.067 55.803 -0.492 0.000 0.903 133 Q CB -0.042 28.343 28.738 -0.587 0.000 0.967 133 Q HN 0.650 nan 8.270 nan 0.000 0.486 134 F N -1.577 118.301 119.950 -0.120 0.000 2.653 134 F HA 0.322 4.849 4.527 -0.001 0.000 0.304 134 F C 1.319 177.071 175.800 -0.080 0.000 1.092 134 F CA 0.231 58.178 58.000 -0.087 0.000 1.279 134 F CB 0.897 39.837 39.000 -0.099 0.000 1.044 134 F HN 0.011 nan 8.300 nan 0.000 0.564 135 G N 0.851 109.656 108.800 0.008 0.000 2.148 135 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.254 135 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.254 135 G C 0.550 175.482 174.900 0.053 0.000 0.981 135 G CA 0.549 45.657 45.100 0.013 0.000 0.670 135 G HN 0.612 nan 8.290 nan 0.000 0.528 136 V N -2.540 117.407 119.914 0.055 0.000 2.988 136 V HA 0.693 4.813 4.120 -0.001 0.000 0.356 136 V C 1.915 178.099 176.094 0.150 0.000 1.380 136 V CA 0.949 63.350 62.300 0.169 0.000 1.184 136 V CB 0.023 31.927 31.823 0.135 0.000 1.204 136 V HN 0.759 nan 8.190 nan 0.000 0.530 137 G N 0.854 109.674 108.800 0.034 0.000 2.450 137 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 137 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 137 G C 1.153 176.057 174.900 0.005 0.000 1.130 137 G CA 1.286 46.379 45.100 -0.011 0.000 0.760 137 G HN 0.619 nan 8.290 nan 0.000 0.557 138 F N 1.106 120.964 119.950 -0.152 0.000 2.115 138 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 138 F C 2.254 177.902 175.800 -0.253 0.000 1.092 138 F CA 1.350 59.176 58.000 -0.290 0.000 1.245 138 F CB -0.316 38.358 39.000 -0.544 0.000 0.995 138 F HN 0.244 nan 8.300 nan 0.000 0.481 139 Y N 0.523 120.767 120.300 -0.094 0.000 2.497 139 Y HA -0.126 4.423 4.550 -0.001 0.000 0.292 139 Y C 2.829 178.694 175.900 -0.059 0.000 1.137 139 Y CA 0.966 59.016 58.100 -0.084 0.000 1.285 139 Y CB -1.184 37.301 38.460 0.041 0.000 0.991 139 Y HN 0.245 nan 8.280 nan 0.000 0.556 140 S N -0.099 115.596 115.700 -0.007 0.000 2.469 140 S HA -0.219 4.251 4.470 -0.001 0.000 0.238 140 S C 2.227 176.778 174.600 -0.081 0.000 0.998 140 S CA 0.647 58.845 58.200 -0.003 0.000 0.957 140 S CB -0.618 62.586 63.200 0.006 0.000 0.764 140 S HN 0.399 nan 8.310 nan 0.000 0.514 141 A N 0.741 123.395 122.820 -0.276 0.000 2.032 141 A HA -0.069 4.250 4.320 -0.001 0.000 0.221 141 A C 1.753 179.030 177.584 -0.511 0.000 1.165 141 A CA 1.393 53.152 52.037 -0.462 0.000 0.645 141 A CB -1.112 17.443 19.000 -0.742 0.000 0.807 141 A HN 0.690 nan 8.150 nan 0.000 0.453 142 Y N -0.271 119.920 120.300 -0.182 0.000 2.578 142 Y HA 0.108 4.658 4.550 -0.001 0.000 0.297 142 Y C 1.827 177.678 175.900 -0.081 0.000 1.176 142 Y CA 0.353 58.395 58.100 -0.098 0.000 1.315 142 Y CB -0.349 38.090 38.460 -0.034 0.000 1.031 142 Y HN 0.217 nan 8.280 nan 0.000 0.524 143 L N -0.792 120.416 121.223 -0.025 0.000 2.141 143 L HA -0.148 4.192 4.340 -0.001 0.000 0.209 143 L C 1.974 178.782 176.870 -0.103 0.000 1.094 143 L CA 1.345 56.178 54.840 -0.012 0.000 0.763 143 L CB -0.324 41.750 42.059 0.025 0.000 0.908 143 L HN 0.287 nan 8.230 nan 0.000 0.437 144 V N -5.182 114.556 119.914 -0.293 0.000 3.562 144 V HA 0.481 4.601 4.120 -0.001 0.000 0.270 144 V C 0.718 176.651 176.094 -0.267 0.000 1.418 144 V CA 0.016 62.111 62.300 -0.341 0.000 1.033 144 V CB 0.064 31.445 31.823 -0.737 0.000 0.820 144 V HN 0.091 nan 8.190 nan 0.000 0.441 145 A N 1.466 124.104 122.820 -0.302 0.000 2.324 145 A HA 0.681 5.001 4.320 -0.001 0.000 0.330 145 A C 0.907 178.438 177.584 -0.087 0.000 1.165 145 A CA 0.121 52.022 52.037 -0.227 0.000 0.813 145 A CB 1.128 19.912 19.000 -0.361 0.000 1.197 145 A HN 0.554 nan 8.150 nan 0.000 0.484 146 E N 1.389 121.596 120.200 0.013 0.000 2.230 146 E HA 0.067 4.417 4.350 -0.001 0.000 0.192 146 E C 0.459 177.149 176.600 0.150 0.000 0.987 146 E CA 0.655 57.111 56.400 0.094 0.000 0.841 146 E CB 0.190 29.934 29.700 0.073 0.000 0.783 146 E HN 0.478 nan 8.360 nan 0.000 0.481 147 K N 0.623 121.096 120.400 0.121 0.000 2.498 147 K HA 0.430 4.749 4.320 -0.001 0.000 0.254 147 K C -1.930 174.802 176.600 0.219 0.000 0.933 147 K CA -0.731 55.657 56.287 0.170 0.000 0.806 147 K CB 2.721 35.218 32.500 -0.004 0.000 1.301 147 K HN -0.044 nan 8.250 nan 0.000 0.432 148 V N 2.331 122.412 119.914 0.279 0.000 2.588 148 V HA 0.451 4.571 4.120 -0.001 0.000 0.304 148 V C -0.822 175.577 176.094 0.507 0.000 1.042 148 V CA -0.691 61.794 62.300 0.308 0.000 0.877 148 V CB 2.051 33.966 31.823 0.153 0.000 0.996 148 V HN 0.873 nan 8.190 nan 0.000 0.425 149 T N 3.868 118.684 114.554 0.436 0.000 2.807 149 T HA 0.616 4.965 4.350 -0.001 0.000 0.279 149 T C -0.549 174.364 174.700 0.354 0.000 0.993 149 T CA -0.444 61.911 62.100 0.425 0.000 0.970 149 T CB 1.708 70.794 68.868 0.365 0.000 0.950 149 T HN 0.348 nan 8.240 nan 0.000 0.441 150 V N 5.141 125.300 119.914 0.409 0.000 2.350 150 V HA 0.431 4.550 4.120 -0.001 0.000 0.285 150 V C -0.347 175.858 176.094 0.184 0.000 1.014 150 V CA -0.893 61.530 62.300 0.204 0.000 0.831 150 V CB 1.133 32.963 31.823 0.010 0.000 1.000 150 V HN 0.748 nan 8.190 nan 0.000 0.433 151 I N 3.814 124.455 120.570 0.118 0.000 2.392 151 I HA 0.594 4.763 4.170 -0.001 0.000 0.295 151 I C 0.234 176.394 176.117 0.072 0.000 0.985 151 I CA 0.161 61.526 61.300 0.109 0.000 1.221 151 I CB 1.599 39.649 38.000 0.083 0.000 1.366 151 I HN 0.614 nan 8.210 nan 0.000 0.467 152 T N 5.220 119.831 114.554 0.095 0.000 2.923 152 T HA 0.528 4.877 4.350 -0.001 0.000 0.311 152 T C -1.221 173.545 174.700 0.109 0.000 1.183 152 T CA -0.660 61.485 62.100 0.076 0.000 1.020 152 T CB 1.794 70.689 68.868 0.045 0.000 1.165 152 T HN 0.614 nan 8.240 nan 0.000 0.482 153 K N 2.697 123.149 120.400 0.087 0.000 2.601 153 K HA 0.424 4.743 4.320 -0.001 0.000 0.249 153 K C -1.559 175.108 176.600 0.111 0.000 0.966 153 K CA -0.727 55.618 56.287 0.096 0.000 0.827 153 K CB 0.740 33.267 32.500 0.045 0.000 1.178 153 K HN 0.692 nan 8.250 nan 0.000 0.437 154 H N 3.586 122.684 119.070 0.048 0.000 2.499 154 H HA 0.344 4.899 4.556 -0.001 0.000 0.340 154 H C 0.131 175.477 175.328 0.030 0.000 1.148 154 H CA -0.277 55.790 56.048 0.031 0.000 1.215 154 H CB 1.560 31.341 29.762 0.033 0.000 1.529 154 H HN 0.681 nan 8.280 nan 0.000 0.510 155 N N 2.136 120.758 118.700 -0.131 0.000 2.192 155 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 155 N C 0.289 175.905 175.510 0.176 0.000 1.013 155 N CA 1.126 54.178 53.050 0.004 0.000 0.863 155 N CB 0.083 38.519 38.487 -0.086 0.000 0.990 155 N HN 0.608 nan 8.380 nan 0.000 0.430 156 D N 0.123 120.799 120.400 0.460 0.000 2.325 156 D HA 0.077 4.716 4.640 -0.001 0.000 0.234 156 D C -0.083 176.310 176.300 0.155 0.000 1.122 156 D CA 0.479 54.628 54.000 0.249 0.000 0.850 156 D CB 0.232 41.143 40.800 0.184 0.000 0.921 156 D HN 0.192 nan 8.370 nan 0.000 0.513 157 D N -0.671 119.836 120.400 0.179 0.000 2.768 157 D HA 0.151 4.790 4.640 -0.001 0.000 0.327 157 D C -0.540 175.839 176.300 0.132 0.000 1.302 157 D CA -0.418 53.684 54.000 0.170 0.000 0.897 157 D CB 1.478 42.406 40.800 0.213 0.000 1.420 157 D HN -0.353 nan 8.370 nan 0.000 0.494 158 E N 0.193 120.446 120.200 0.089 0.000 2.330 158 E HA 0.217 4.567 4.350 -0.001 0.000 0.256 158 E C -0.391 176.058 176.600 -0.251 0.000 1.146 158 E CA -0.458 55.867 56.400 -0.126 0.000 0.945 158 E CB 0.453 29.994 29.700 -0.265 0.000 1.182 158 E HN 0.328 nan 8.360 nan 0.000 0.480 159 Q N 0.573 120.204 119.800 -0.282 0.000 2.286 159 Q HA 0.207 4.546 4.340 -0.001 0.000 0.257 159 Q C -1.392 174.379 176.000 -0.382 0.000 0.941 159 Q CA 0.008 55.699 55.803 -0.186 0.000 0.912 159 Q CB 0.328 29.016 28.738 -0.083 0.000 1.192 159 Q HN 0.327 nan 8.270 nan 0.000 0.410 160 Y N 0.856 121.193 120.300 0.063 0.000 2.536 160 Y HA 0.670 5.219 4.550 -0.001 0.000 0.347 160 Y C -0.401 175.562 175.900 0.105 0.000 1.000 160 Y CA -0.955 57.195 58.100 0.083 0.000 1.051 160 Y CB 2.304 40.814 38.460 0.084 0.000 1.259 160 Y HN 0.666 nan 8.280 nan 0.000 0.468 161 A N 2.043 125.050 122.820 0.312 0.000 2.319 161 A HA 0.502 4.821 4.320 -0.001 0.000 0.310 161 A C -1.799 175.988 177.584 0.338 0.000 1.152 161 A CA -0.550 51.650 52.037 0.272 0.000 0.783 161 A CB 0.257 19.376 19.000 0.198 0.000 1.184 161 A HN 0.846 nan 8.150 nan 0.000 0.474 162 W N 2.217 123.599 121.300 0.137 0.000 2.496 162 W HA 0.644 5.303 4.660 -0.000 0.000 0.327 162 W C -0.111 176.517 176.519 0.182 0.000 1.086 162 W CA -0.129 57.304 57.345 0.147 0.000 1.222 162 W CB 0.899 30.387 29.460 0.047 0.000 1.304 162 W HN 0.758 nan 8.180 nan 0.000 0.547 163 E N 3.534 123.629 120.200 -0.175 0.000 2.366 163 E HA 0.504 4.853 4.350 -0.001 0.000 0.278 163 E C -1.796 174.478 176.600 -0.544 0.000 0.923 163 E CA -0.700 55.605 56.400 -0.158 0.000 0.761 163 E CB 2.156 31.875 29.700 0.030 0.000 1.231 163 E HN 0.262 nan 8.360 nan 0.000 0.443 164 S N 1.330 116.908 115.700 -0.204 0.000 2.543 164 S HA 0.337 4.806 4.470 -0.001 0.000 0.273 164 S C -1.015 173.765 174.600 0.301 0.000 1.152 164 S CA -0.545 57.669 58.200 0.024 0.000 0.910 164 S CB 1.667 64.956 63.200 0.148 0.000 1.105 164 S HN 0.346 nan 8.310 nan 0.000 0.465 165 S N 2.766 118.600 115.700 0.222 0.000 2.561 165 S HA 0.639 5.109 4.470 -0.001 0.000 0.245 165 S C 0.733 175.456 174.600 0.206 0.000 1.001 165 S CA 0.249 58.598 58.200 0.248 0.000 1.002 165 S CB -0.333 62.941 63.200 0.124 0.000 0.805 165 S HN 1.570 nan 8.310 nan 0.000 0.458 166 A N 1.019 123.942 122.820 0.171 0.000 5.950 166 A HA 0.152 4.471 4.320 -0.001 0.000 0.259 166 A C 1.345 179.007 177.584 0.131 0.000 2.176 166 A CA 0.419 52.469 52.037 0.022 0.000 0.709 166 A CB -1.776 17.125 19.000 -0.165 0.000 1.054 166 A HN 1.776 nan 8.150 nan 0.000 0.357 167 G N -2.295 106.546 108.800 0.069 0.000 2.168 167 G HA2 0.348 4.307 3.960 -0.001 0.000 0.263 167 G HA3 0.348 4.307 3.960 -0.001 0.000 0.263 167 G C 1.357 176.334 174.900 0.129 0.000 0.977 167 G CA 1.077 46.225 45.100 0.081 0.000 0.659 167 G HN 3.208 nan 8.290 nan 0.000 0.533 168 G N -2.133 106.820 108.800 0.254 0.000 2.195 168 G HA2 0.225 4.185 3.960 -0.001 0.000 0.224 168 G HA3 0.225 4.185 3.960 -0.001 0.000 0.224 168 G C 0.520 175.643 174.900 0.371 0.000 0.990 168 G CA 1.293 46.598 45.100 0.342 0.000 0.639 168 G HN 2.550 nan 8.290 nan 0.000 0.514 169 S N -0.428 115.413 115.700 0.235 0.000 2.595 169 S HA 0.924 5.393 4.470 -0.001 0.000 0.281 169 S C -0.658 173.760 174.600 -0.304 0.000 1.117 169 S CA -0.280 57.813 58.200 -0.179 0.000 0.873 169 S CB 2.577 65.687 63.200 -0.150 0.000 1.108 169 S HN 1.683 nan 8.310 nan 0.000 0.477 170 F N -0.981 118.600 119.950 -0.616 0.000 2.629 170 F HA 0.887 5.414 4.527 -0.001 0.000 0.316 170 F C -0.395 175.201 175.800 -0.340 0.000 1.081 170 F CA -0.736 56.886 58.000 -0.631 0.000 0.954 170 F CB 1.312 39.691 39.000 -1.036 0.000 1.337 170 F HN 0.800 nan 8.300 nan 0.000 0.474 171 T N -0.551 113.880 114.554 -0.205 0.000 2.932 171 T HA 0.847 5.196 4.350 -0.001 0.000 0.289 171 T C -1.269 173.491 174.700 0.101 0.000 1.039 171 T CA -0.831 61.241 62.100 -0.047 0.000 1.024 171 T CB 1.763 70.599 68.868 -0.053 0.000 1.090 171 T HN 0.746 nan 8.240 nan 0.000 0.496 172 V N 2.026 122.083 119.914 0.237 0.000 2.760 172 V HA 0.799 4.919 4.120 -0.001 0.000 0.309 172 V C -0.325 175.918 176.094 0.249 0.000 1.077 172 V CA -1.056 61.410 62.300 0.278 0.000 0.910 172 V CB 1.878 33.882 31.823 0.302 0.000 1.008 172 V HN 1.215 nan 8.190 nan 0.000 0.424 173 R N 0.909 121.567 120.500 0.263 0.000 2.781 173 R HA 0.742 5.081 4.340 -0.001 0.000 0.269 173 R C -0.520 175.940 176.300 0.267 0.000 1.025 173 R CA -0.753 55.481 56.100 0.224 0.000 0.914 173 R CB 1.560 31.941 30.300 0.134 0.000 1.236 173 R HN 0.622 nan 8.270 nan 0.000 0.465 174 T N -1.480 113.166 114.554 0.153 0.000 2.898 174 T HA 0.183 4.533 4.350 -0.001 0.000 0.301 174 T C -0.366 174.335 174.700 0.001 0.000 1.049 174 T CA -0.416 61.674 62.100 -0.016 0.000 1.095 174 T CB 0.956 69.782 68.868 -0.069 0.000 0.976 174 T HN 0.612 nan 8.240 nan 0.000 0.539 175 D N 0.906 121.277 120.400 -0.048 0.000 2.440 175 D HA 0.343 4.982 4.640 -0.001 0.000 0.239 175 D C 0.838 177.124 176.300 -0.024 0.000 1.084 175 D CA -0.624 53.375 54.000 -0.002 0.000 0.843 175 D CB 1.244 42.062 40.800 0.030 0.000 1.097 175 D HN 0.703 nan 8.370 nan 0.000 0.531 176 T N 0.701 115.251 114.554 -0.007 0.000 3.186 176 T HA 0.378 4.728 4.350 -0.001 0.000 0.257 176 T C 1.001 175.705 174.700 0.008 0.000 1.029 176 T CA -0.423 61.673 62.100 -0.006 0.000 0.916 176 T CB 0.008 68.875 68.868 -0.002 0.000 1.041 176 T HN 0.274 nan 8.240 nan 0.000 0.562 177 G N 0.807 109.618 108.800 0.017 0.000 2.651 177 G HA2 0.353 4.313 3.960 -0.001 0.000 0.260 177 G HA3 0.353 4.313 3.960 -0.001 0.000 0.260 177 G C -0.155 174.756 174.900 0.019 0.000 1.216 177 G CA -0.717 44.398 45.100 0.024 0.000 0.913 177 G HN 0.338 nan 8.290 nan 0.000 0.535 178 E N 1.252 121.465 120.200 0.023 0.000 3.197 178 E HA -0.052 4.297 4.350 -0.001 0.000 0.251 178 E C -1.717 174.894 176.600 0.017 0.000 0.912 178 E CA -0.298 56.115 56.400 0.021 0.000 0.960 178 E CB 0.149 29.865 29.700 0.027 0.000 0.897 178 E HN 0.184 nan 8.360 nan 0.000 0.550 179 P HA -0.047 nan 4.420 nan 0.000 0.268 179 P C 0.619 177.928 177.300 0.015 0.000 1.204 179 P CA 0.331 63.435 63.100 0.008 0.000 0.768 179 P CB 0.390 32.092 31.700 0.004 0.000 0.842 180 M N 0.511 120.120 119.600 0.015 0.000 2.333 180 M HA 0.296 4.776 4.480 -0.001 0.000 0.257 180 M C 1.119 177.430 176.300 0.019 0.000 1.078 180 M CA 0.710 56.022 55.300 0.021 0.000 1.005 180 M CB 0.057 32.670 32.600 0.021 0.000 1.444 180 M HN 0.464 nan 8.290 nan 0.000 0.496 181 G N 2.188 110.996 108.800 0.012 0.000 4.526 181 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 181 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 181 G C 0.208 175.108 174.900 -0.000 0.000 1.428 181 G CA 0.341 45.445 45.100 0.006 0.000 0.928 181 G HN 0.657 nan 8.290 nan 0.000 0.639 182 R N -0.091 120.409 120.500 -0.001 0.000 2.736 182 R HA 0.543 4.882 4.340 -0.001 0.000 0.250 182 R C -0.003 176.289 176.300 -0.012 0.000 1.098 182 R CA 0.690 56.781 56.100 -0.015 0.000 0.978 182 R CB 0.699 30.974 30.300 -0.042 0.000 1.263 182 R HN 2.322 nan 8.270 nan 0.000 0.460 183 G N 0.845 109.636 108.800 -0.015 0.000 2.278 183 G HA2 0.061 4.020 3.960 -0.001 0.000 0.265 183 G HA3 0.061 4.020 3.960 -0.001 0.000 0.265 183 G C -1.541 173.349 174.900 -0.016 0.000 1.329 183 G CA -0.352 44.734 45.100 -0.024 0.000 1.017 183 G HN 0.567 nan 8.290 nan 0.000 0.472 184 T N 0.960 115.494 114.554 -0.032 0.000 2.952 184 T HA 0.640 4.990 4.350 -0.001 0.000 0.305 184 T C -0.923 173.754 174.700 -0.040 0.000 1.064 184 T CA -0.675 61.403 62.100 -0.037 0.000 1.008 184 T CB 1.833 70.661 68.868 -0.068 0.000 1.078 184 T HN 0.610 nan 8.240 nan 0.000 0.459 185 K N 2.042 122.428 120.400 -0.023 0.000 2.413 185 K HA 0.644 4.964 4.320 -0.001 0.000 0.257 185 K C -1.183 175.416 176.600 -0.002 0.000 0.946 185 K CA -0.830 55.441 56.287 -0.026 0.000 0.823 185 K CB 2.409 34.900 32.500 -0.016 0.000 1.109 185 K HN 0.267 nan 8.250 nan 0.000 0.427 186 V N 5.312 125.220 119.914 -0.010 0.000 2.328 186 V HA 0.340 4.459 4.120 -0.001 0.000 0.278 186 V C -0.142 175.944 176.094 -0.013 0.000 1.021 186 V CA -0.693 61.624 62.300 0.028 0.000 0.838 186 V CB 0.735 32.588 31.823 0.051 0.000 0.999 186 V HN 0.651 nan 8.190 nan 0.000 0.447 187 I N 6.336 126.902 120.570 -0.007 0.000 2.307 187 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 187 I C -0.337 175.668 176.117 -0.186 0.000 1.021 187 I CA -0.255 60.973 61.300 -0.119 0.000 1.224 187 I CB 1.067 38.989 38.000 -0.129 0.000 1.376 187 I HN 0.359 nan 8.210 nan 0.000 0.470 188 L N 6.384 127.474 121.223 -0.222 0.000 2.255 188 L HA 0.328 4.668 4.340 -0.001 0.000 0.289 188 L C 0.089 176.803 176.870 -0.260 0.000 1.046 188 L CA -0.565 54.144 54.840 -0.219 0.000 0.816 188 L CB 0.160 42.083 42.059 -0.226 0.000 1.197 188 L HN 0.515 nan 8.230 nan 0.000 0.427 189 H N 5.540 124.571 119.070 -0.064 0.000 3.067 189 H HA 0.244 4.800 4.556 -0.000 0.000 0.265 189 H C 0.002 175.296 175.328 -0.057 0.000 1.234 189 H CA -0.377 55.651 56.048 -0.034 0.000 1.452 189 H CB 0.499 30.260 29.762 -0.002 0.000 1.527 189 H HN 0.444 nan 8.280 nan 0.000 0.486 190 L N 2.816 124.046 121.223 0.011 0.000 2.461 190 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 190 L C 0.943 177.822 176.870 0.015 0.000 1.197 190 L CA -0.085 54.743 54.840 -0.021 0.000 0.836 190 L CB 0.531 42.585 42.059 -0.009 0.000 1.105 190 L HN 0.372 nan 8.230 nan 0.000 0.477 191 K N 1.271 121.672 120.400 0.001 0.000 2.319 191 K HA -0.046 4.274 4.320 -0.001 0.000 0.265 191 K C 1.000 177.617 176.600 0.029 0.000 1.000 191 K CA -0.066 56.235 56.287 0.023 0.000 0.943 191 K CB 0.603 33.117 32.500 0.023 0.000 0.950 191 K HN 0.553 nan 8.250 nan 0.000 0.485 192 E N 1.600 121.819 120.200 0.031 0.000 2.160 192 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 192 E C 0.630 177.245 176.600 0.025 0.000 0.991 192 E CA 1.752 58.169 56.400 0.028 0.000 0.810 192 E CB 0.149 29.865 29.700 0.027 0.000 0.742 192 E HN 0.636 nan 8.360 nan 0.000 0.466 193 D N -0.577 119.840 120.400 0.029 0.000 2.328 193 D HA -0.070 4.569 4.640 -0.001 0.000 0.221 193 D C 0.589 176.906 176.300 0.028 0.000 1.072 193 D CA 0.145 54.160 54.000 0.026 0.000 0.850 193 D CB 0.210 41.029 40.800 0.033 0.000 0.922 193 D HN 0.097 nan 8.370 nan 0.000 0.516 194 Q N 0.230 120.055 119.800 0.042 0.000 2.165 194 Q HA 0.100 4.439 4.340 -0.001 0.000 0.245 194 Q C 0.989 177.029 176.000 0.068 0.000 0.841 194 Q CA 0.176 56.033 55.803 0.090 0.000 1.078 194 Q CB 0.659 29.483 28.738 0.143 0.000 1.169 194 Q HN 0.454 nan 8.270 nan 0.000 0.475 195 T N -2.688 111.867 114.554 0.002 0.000 3.118 195 T HA -0.097 4.253 4.350 -0.001 0.000 0.260 195 T C 1.438 176.098 174.700 -0.066 0.000 1.139 195 T CA 0.751 62.848 62.100 -0.005 0.000 1.085 195 T CB 0.007 68.874 68.868 -0.002 0.000 0.934 195 T HN 0.487 nan 8.240 nan 0.000 0.518 196 E N 0.375 120.457 120.200 -0.196 0.000 2.209 196 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 196 E C 0.862 177.271 176.600 -0.318 0.000 0.993 196 E CA 0.964 57.179 56.400 -0.307 0.000 0.819 196 E CB -0.736 28.680 29.700 -0.473 0.000 0.745 196 E HN 0.648 nan 8.360 nan 0.000 0.477 197 Y N 0.705 121.041 120.300 0.058 0.000 2.553 197 Y HA 0.177 4.726 4.550 -0.002 0.000 0.303 197 Y C 1.513 177.455 175.900 0.069 0.000 1.194 197 Y CA 0.311 58.472 58.100 0.102 0.000 1.305 197 Y CB 0.068 38.639 38.460 0.185 0.000 1.045 197 Y HN 0.045 nan 8.280 nan 0.000 0.514 198 L N -0.775 120.511 121.223 0.105 0.000 2.616 198 L HA 0.139 4.478 4.340 -0.001 0.000 0.229 198 L C 0.411 177.308 176.870 0.045 0.000 1.110 198 L CA 0.089 54.972 54.840 0.072 0.000 0.884 198 L CB 0.177 42.264 42.059 0.045 0.000 1.115 198 L HN -0.043 nan 8.230 nan 0.000 0.481 199 E N 1.019 121.235 120.200 0.025 0.000 2.259 199 E HA -0.003 4.347 4.350 -0.001 0.000 0.281 199 E C 0.526 177.141 176.600 0.025 0.000 1.027 199 E CA -0.013 56.393 56.400 0.011 0.000 0.838 199 E CB 1.880 31.570 29.700 -0.018 0.000 1.066 199 E HN 0.155 nan 8.360 nan 0.000 0.401 200 E N 3.906 124.121 120.200 0.026 0.000 2.070 200 E HA -0.264 4.086 4.350 -0.001 0.000 0.197 200 E C 1.725 178.338 176.600 0.022 0.000 1.004 200 E CA 1.233 57.651 56.400 0.030 0.000 0.805 200 E CB 0.178 29.895 29.700 0.028 0.000 0.744 200 E HN 0.365 nan 8.360 nan 0.000 0.451 201 R N -0.081 120.426 120.500 0.010 0.000 2.105 201 R HA -0.182 4.157 4.340 -0.001 0.000 0.239 201 R C 2.525 178.828 176.300 0.005 0.000 1.135 201 R CA 1.798 57.899 56.100 0.003 0.000 0.967 201 R CB -0.091 30.206 30.300 -0.005 0.000 0.861 201 R HN -0.013 nan 8.270 nan 0.000 0.442 202 R N 0.598 121.102 120.500 0.006 0.000 2.062 202 R HA 0.004 4.344 4.340 -0.001 0.000 0.229 202 R C 1.949 178.284 176.300 0.058 0.000 1.128 202 R CA 1.460 57.569 56.100 0.014 0.000 0.960 202 R CB -0.398 29.885 30.300 -0.029 0.000 0.855 202 R HN 0.220 nan 8.270 nan 0.000 0.432 203 I N 0.548 121.160 120.570 0.070 0.000 2.226 203 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 203 I C 2.243 178.380 176.117 0.032 0.000 1.100 203 I CA 1.405 62.749 61.300 0.074 0.000 1.374 203 I CB -0.285 37.757 38.000 0.071 0.000 1.057 203 I HN 0.162 nan 8.210 nan 0.000 0.413 204 K N 0.565 120.978 120.400 0.022 0.000 2.032 204 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 204 K C 2.123 178.717 176.600 -0.009 0.000 1.048 204 K CA 1.859 58.149 56.287 0.004 0.000 0.927 204 K CB -0.203 32.299 32.500 0.002 0.000 0.712 204 K HN 0.364 nan 8.250 nan 0.000 0.441 205 E N 1.000 121.198 120.200 -0.003 0.000 2.058 205 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 205 E C 1.957 178.547 176.600 -0.017 0.000 0.997 205 E CA 1.235 57.626 56.400 -0.014 0.000 0.801 205 E CB -0.058 29.640 29.700 -0.004 0.000 0.746 205 E HN 0.263 nan 8.360 nan 0.000 0.450 206 I N 0.539 121.121 120.570 0.020 0.000 2.252 206 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 206 I C 2.435 178.557 176.117 0.008 0.000 1.102 206 I CA 0.554 61.881 61.300 0.044 0.000 1.385 206 I CB -0.108 37.928 38.000 0.059 0.000 1.064 206 I HN 0.059 nan 8.210 nan 0.000 0.414 207 V N 1.116 121.018 119.914 -0.020 0.000 2.343 207 V HA -0.318 3.802 4.120 -0.001 0.000 0.247 207 V C 2.535 178.592 176.094 -0.063 0.000 1.051 207 V CA 2.068 64.346 62.300 -0.037 0.000 1.036 207 V CB -0.668 31.135 31.823 -0.034 0.000 0.654 207 V HN 0.428 nan 8.190 nan 0.000 0.451 208 K N 0.302 120.656 120.400 -0.076 0.000 2.097 208 K HA -0.223 4.097 4.320 -0.001 0.000 0.205 208 K C 2.280 178.784 176.600 -0.160 0.000 1.050 208 K CA 1.709 57.926 56.287 -0.116 0.000 0.938 208 K CB -0.140 32.303 32.500 -0.094 0.000 0.718 208 K HN 0.384 nan 8.250 nan 0.000 0.442 209 K N -0.843 119.453 120.400 -0.174 0.000 2.062 209 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 209 K C 1.185 177.548 176.600 -0.394 0.000 1.051 209 K CA 1.265 57.359 56.287 -0.322 0.000 0.941 209 K CB 0.138 32.377 32.500 -0.435 0.000 0.719 209 K HN 0.339 nan 8.250 nan 0.000 0.440 210 H N -1.815 117.213 119.070 -0.070 0.000 3.170 210 H HA 0.250 4.806 4.556 0.000 0.000 0.264 210 H C 0.052 175.346 175.328 -0.057 0.000 1.113 210 H CA 0.087 56.103 56.048 -0.055 0.000 1.194 210 H CB 1.375 31.100 29.762 -0.062 0.000 1.553 210 H HN -0.004 nan 8.280 nan 0.000 0.538 211 S N 1.929 117.640 115.700 0.019 0.000 2.835 211 S HA 0.008 4.478 4.470 -0.001 0.000 0.248 211 S C 1.678 176.233 174.600 -0.074 0.000 1.070 211 S CA -0.373 57.823 58.200 -0.007 0.000 1.090 211 S CB 0.672 63.865 63.200 -0.012 0.000 0.978 211 S HN 0.395 nan 8.310 nan 0.000 0.510 212 Q N 0.339 120.020 119.800 -0.197 0.000 2.378 212 Q HA 0.068 4.408 4.340 -0.001 0.000 0.205 212 Q C -0.012 175.722 176.000 -0.444 0.000 0.954 212 Q CA 1.248 56.807 55.803 -0.406 0.000 0.901 212 Q CB -0.397 27.906 28.738 -0.725 0.000 0.981 212 Q HN 0.567 nan 8.270 nan 0.000 0.483 213 F N 1.011 120.961 119.950 -0.001 0.000 2.735 213 F HA 0.378 4.903 4.527 -0.003 0.000 0.304 213 F C 0.253 176.049 175.800 -0.007 0.000 1.119 213 F CA -1.169 56.827 58.000 -0.007 0.000 1.280 213 F CB 0.574 39.568 39.000 -0.010 0.000 0.994 213 F HN -0.109 nan 8.300 nan 0.000 0.520 214 I N 0.579 121.228 120.570 0.132 0.000 2.529 214 I HA 0.117 4.286 4.170 -0.001 0.000 0.284 214 I C 1.613 177.763 176.117 0.055 0.000 1.082 214 I CA 0.236 61.601 61.300 0.109 0.000 1.406 214 I CB 0.802 38.865 38.000 0.106 0.000 1.405 214 I HN 0.266 nan 8.210 nan 0.000 0.548 215 G N 6.184 114.962 108.800 -0.037 0.000 3.262 215 G HA2 0.052 4.012 3.960 -0.001 0.000 0.228 215 G HA3 0.052 4.012 3.960 -0.001 0.000 0.228 215 G C -0.143 174.377 174.900 -0.634 0.000 1.197 215 G CA 0.215 45.130 45.100 -0.308 0.000 0.819 215 G HN 0.498 nan 8.290 nan 0.000 0.531 216 Y N -0.926 119.401 120.300 0.045 0.000 2.553 216 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 216 Y C -2.283 173.651 175.900 0.057 0.000 1.019 216 Y CA -2.782 55.350 58.100 0.055 0.000 1.032 216 Y CB 1.804 40.298 38.460 0.058 0.000 1.284 216 Y HN -0.137 nan 8.280 nan 0.000 0.466 217 P HA 0.240 nan 4.420 nan 0.000 0.268 217 P C -0.775 176.612 177.300 0.144 0.000 1.204 217 P CA 0.295 63.491 63.100 0.160 0.000 0.768 217 P CB 0.614 32.417 31.700 0.172 0.000 0.842 218 I N 2.404 123.027 120.570 0.089 0.000 2.382 218 I HA 0.196 4.366 4.170 -0.001 0.000 0.285 218 I C 0.032 176.183 176.117 0.057 0.000 1.007 218 I CA -0.222 61.106 61.300 0.048 0.000 1.142 218 I CB 1.365 39.380 38.000 0.026 0.000 1.289 218 I HN 0.137 nan 8.210 nan 0.000 0.453 219 T N 7.071 121.668 114.554 0.072 0.000 2.749 219 T HA 0.344 4.694 4.350 -0.001 0.000 0.287 219 T C -0.371 174.441 174.700 0.186 0.000 0.970 219 T CA -0.353 61.832 62.100 0.143 0.000 0.980 219 T CB 1.161 70.163 68.868 0.222 0.000 0.924 219 T HN 0.192 nan 8.240 nan 0.000 0.456 220 L N 5.660 126.978 121.223 0.157 0.000 2.261 220 L HA 0.497 4.837 4.340 -0.001 0.000 0.289 220 L C -0.915 176.122 176.870 0.278 0.000 1.059 220 L CA -0.566 54.370 54.840 0.161 0.000 0.816 220 L CB -0.626 41.483 42.059 0.084 0.000 1.191 220 L HN 0.387 nan 8.230 nan 0.000 0.431 221 F N 4.309 124.255 119.950 -0.006 0.000 2.450 221 F HA 0.321 4.847 4.527 -0.001 0.000 0.339 221 F C 0.627 176.429 175.800 0.003 0.000 1.146 221 F CA -0.461 57.539 58.000 -0.001 0.000 1.267 221 F CB 0.778 39.776 39.000 -0.003 0.000 1.178 221 F HN 0.146 nan 8.300 nan 0.000 0.585 222 V N 1.965 121.966 119.914 0.145 0.000 2.617 222 V HA 0.284 4.404 4.120 -0.001 0.000 0.298 222 V C -0.155 175.986 176.094 0.079 0.000 1.048 222 V CA -0.960 61.385 62.300 0.074 0.000 0.964 222 V CB 1.594 33.426 31.823 0.015 0.000 1.004 222 V HN 0.615 nan 8.190 nan 0.000 0.466 223 E N 2.357 122.592 120.200 0.059 0.000 2.179 223 E HA 0.760 5.109 4.350 -0.001 0.000 0.275 223 E C -0.092 176.528 176.600 0.033 0.000 0.945 223 E CA -0.357 56.075 56.400 0.052 0.000 0.792 223 E CB 1.772 31.501 29.700 0.048 0.000 1.125 223 E HN 0.795 nan 8.360 nan 0.000 0.397 224 K N 0.000 120.418 120.400 0.029 0.000 2.780 224 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 224 K CA 0.000 nan 56.287 nan 0.000 0.838 224 K CB 0.000 nan 32.500 nan 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543