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 1n60_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 I N 3.716 124.294 120.570 0.012 0.000 2.307 2 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 2 I C -2.238 173.896 176.117 0.029 0.000 1.021 2 I CA -2.018 59.293 61.300 0.017 0.000 1.224 2 I CB 0.436 38.442 38.000 0.010 0.000 1.376 2 I HN 0.102 nan 8.210 nan 0.000 0.470 3 P HA 0.184 nan 4.420 nan 0.000 0.274 3 P C 0.339 177.690 177.300 0.085 0.000 1.246 3 P CA -0.213 62.933 63.100 0.076 0.000 0.795 3 P CB 0.680 32.465 31.700 0.142 0.000 1.006 4 G N 0.599 109.453 108.800 0.090 0.000 2.569 4 G HA2 0.250 4.210 3.960 -0.000 0.000 0.249 4 G HA3 0.250 4.210 3.960 -0.000 0.000 0.249 4 G C -0.165 174.822 174.900 0.145 0.000 1.216 4 G CA -0.275 44.874 45.100 0.081 0.000 0.845 4 G HN 0.444 nan 8.290 nan 0.000 0.568 5 S N -0.445 115.286 115.700 0.051 0.000 2.579 5 S HA 0.524 4.994 4.470 -0.000 0.000 0.275 5 S C -0.378 174.260 174.600 0.064 0.000 1.345 5 S CA 0.223 58.401 58.200 -0.037 0.000 1.031 5 S CB 0.278 63.422 63.200 -0.093 0.000 0.892 5 S HN 0.666 nan 8.310 nan 0.000 0.529 6 F N -1.223 118.690 119.950 -0.062 0.000 2.713 6 F HA 0.648 5.175 4.527 -0.000 0.000 0.311 6 F C -1.292 174.457 175.800 -0.084 0.000 1.141 6 F CA -1.405 56.539 58.000 -0.093 0.000 0.939 6 F CB 0.748 39.720 39.000 -0.046 0.000 1.325 6 F HN 0.226 nan 8.300 nan 0.000 0.453 7 D N 0.646 121.058 120.400 0.020 0.000 2.193 7 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 7 D C -1.679 174.791 176.300 0.284 0.000 1.034 7 D CA 0.110 54.125 54.000 0.024 0.000 0.902 7 D CB 1.703 42.521 40.800 0.030 0.000 1.182 7 D HN 0.664 nan 8.370 nan 0.000 0.436 8 Y N 1.720 121.974 120.300 -0.076 0.000 2.376 8 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 8 Y C -0.829 174.918 175.900 -0.255 0.000 0.965 8 Y CA -0.462 57.653 58.100 0.025 0.000 1.078 8 Y CB 1.049 39.572 38.460 0.105 0.000 1.193 8 Y HN 0.357 nan 8.280 nan 0.000 0.452 9 H N 5.468 124.311 119.070 -0.379 0.000 2.768 9 H HA 0.515 5.071 4.556 -0.000 0.000 0.371 9 H C -0.801 174.231 175.328 -0.493 0.000 1.151 9 H CA -1.150 54.716 56.048 -0.303 0.000 1.165 9 H CB 2.272 31.964 29.762 -0.116 0.000 1.722 9 H HN 0.591 nan 8.280 nan 0.000 0.543 10 R N 2.426 122.827 120.500 -0.165 0.000 2.564 10 R HA 0.226 4.566 4.340 -0.000 0.000 0.282 10 R C -2.664 173.615 176.300 -0.035 0.000 1.573 10 R CA -1.657 54.368 56.100 -0.125 0.000 1.588 10 R CB 1.223 31.482 30.300 -0.068 0.000 1.154 10 R HN 0.412 nan 8.270 nan 0.000 0.606 11 P HA 0.017 nan 4.420 nan 0.000 0.269 11 P C -0.204 177.089 177.300 -0.012 0.000 1.215 11 P CA -0.196 62.895 63.100 -0.016 0.000 0.780 11 P CB 1.019 32.702 31.700 -0.029 0.000 0.898 12 K N -0.204 120.192 120.400 -0.006 0.000 2.379 12 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 12 K C 0.917 177.514 176.600 -0.005 0.000 1.031 12 K CA 0.411 56.697 56.287 -0.003 0.000 1.037 12 K CB -0.156 32.345 32.500 0.001 0.000 0.824 12 K HN 0.631 nan 8.250 nan 0.000 0.516 13 S N -1.091 114.604 115.700 -0.009 0.000 2.607 13 S HA 0.451 4.921 4.470 -0.000 0.000 0.273 13 S C 0.955 175.546 174.600 -0.014 0.000 1.148 13 S CA -0.886 57.308 58.200 -0.010 0.000 0.833 13 S CB 0.837 64.031 63.200 -0.009 0.000 1.130 13 S HN -0.082 nan 8.310 nan 0.000 0.470 14 I N 1.151 121.713 120.570 -0.013 0.000 2.151 14 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 14 I C 2.920 179.026 176.117 -0.018 0.000 1.080 14 I CA 1.952 63.242 61.300 -0.015 0.000 1.339 14 I CB -0.789 37.204 38.000 -0.012 0.000 1.039 14 I HN 0.878 nan 8.210 nan 0.000 0.409 15 A N 0.408 123.219 122.820 -0.016 0.000 1.902 15 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 15 A C 1.931 179.500 177.584 -0.024 0.000 1.181 15 A CA 2.230 54.256 52.037 -0.018 0.000 0.623 15 A CB -0.612 18.379 19.000 -0.015 0.000 0.818 15 A HN 0.350 nan 8.150 nan 0.000 0.443 16 D N -0.214 120.172 120.400 -0.024 0.000 2.178 16 D HA 0.040 4.680 4.640 -0.000 0.000 0.202 16 D C 2.187 178.461 176.300 -0.043 0.000 0.974 16 D CA 1.321 55.304 54.000 -0.030 0.000 0.841 16 D CB -0.315 40.472 40.800 -0.022 0.000 0.953 16 D HN 0.419 nan 8.370 nan 0.000 0.478 17 A N 0.298 123.094 122.820 -0.040 0.000 1.898 17 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 17 A C 2.444 179.995 177.584 -0.056 0.000 1.181 17 A CA 1.023 53.030 52.037 -0.050 0.000 0.620 17 A CB -0.683 18.294 19.000 -0.038 0.000 0.819 17 A HN 0.138 nan 8.150 nan 0.000 0.442 18 V N -0.141 119.748 119.914 -0.042 0.000 2.358 18 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 18 V C 3.057 179.121 176.094 -0.050 0.000 1.047 18 V CA 1.858 64.135 62.300 -0.039 0.000 1.035 18 V CB -1.132 30.675 31.823 -0.026 0.000 0.658 18 V HN 0.612 nan 8.190 nan 0.000 0.452 19 A N -0.523 122.267 122.820 -0.050 0.000 1.902 19 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 19 A C 2.262 179.796 177.584 -0.084 0.000 1.181 19 A CA 1.801 53.804 52.037 -0.056 0.000 0.623 19 A CB -0.541 18.431 19.000 -0.046 0.000 0.818 19 A HN 0.466 nan 8.150 nan 0.000 0.443 20 L N -0.710 120.448 121.223 -0.107 0.000 1.994 20 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 20 L C 2.644 179.405 176.870 -0.183 0.000 1.071 20 L CA 1.504 56.239 54.840 -0.175 0.000 0.745 20 L CB -0.491 41.440 42.059 -0.214 0.000 0.892 20 L HN 0.422 nan 8.230 nan 0.000 0.431 21 L N -0.999 120.144 121.223 -0.134 0.000 2.042 21 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 21 L C 2.524 179.339 176.870 -0.091 0.000 1.076 21 L CA 1.653 56.429 54.840 -0.108 0.000 0.749 21 L CB -0.830 41.188 42.059 -0.069 0.000 0.893 21 L HN 0.283 nan 8.230 nan 0.000 0.432 22 T N -0.807 113.701 114.554 -0.077 0.000 2.777 22 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 22 T C 1.931 176.590 174.700 -0.069 0.000 1.040 22 T CA 1.313 63.378 62.100 -0.059 0.000 1.141 22 T CB -0.049 68.791 68.868 -0.046 0.000 0.868 22 T HN 0.259 nan 8.240 nan 0.000 0.444 23 K N 0.850 121.195 120.400 -0.090 0.000 2.001 23 K HA 0.027 4.347 4.320 -0.000 0.000 0.208 23 K C 2.238 178.768 176.600 -0.117 0.000 1.048 23 K CA 1.049 57.279 56.287 -0.095 0.000 0.932 23 K CB -0.274 32.161 32.500 -0.109 0.000 0.715 23 K HN 0.284 nan 8.250 nan 0.000 0.437 24 L N 0.261 121.376 121.223 -0.180 0.000 2.141 24 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 24 L C 1.375 178.179 176.870 -0.110 0.000 1.094 24 L CA 0.748 55.453 54.840 -0.226 0.000 0.763 24 L CB -0.732 41.081 42.059 -0.410 0.000 0.908 24 L HN 0.638 nan 8.230 nan 0.000 0.437 25 G N 0.765 109.517 108.800 -0.079 0.000 2.615 25 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 25 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 25 G C 0.584 175.472 174.900 -0.021 0.000 1.339 25 G CA 0.145 45.222 45.100 -0.039 0.000 0.884 25 G HN 0.465 nan 8.290 nan 0.000 0.559 26 E N -0.417 119.778 120.200 -0.008 0.000 2.265 26 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 26 E C 1.116 177.720 176.600 0.007 0.000 0.996 26 E CA 1.642 58.038 56.400 -0.006 0.000 0.832 26 E CB -0.140 29.557 29.700 -0.006 0.000 0.756 26 E HN 0.431 nan 8.360 nan 0.000 0.491 27 D N 1.044 121.466 120.400 0.036 0.000 2.363 27 D HA 0.103 4.743 4.640 -0.000 0.000 0.226 27 D C 0.076 176.449 176.300 0.121 0.000 1.020 27 D CA 0.644 54.690 54.000 0.076 0.000 0.892 27 D CB 0.396 41.270 40.800 0.123 0.000 0.900 27 D HN 0.293 nan 8.370 nan 0.000 0.531 28 A N 0.923 123.792 122.820 0.081 0.000 2.305 28 A HA 0.621 4.941 4.320 -0.000 0.000 0.322 28 A C 0.045 177.640 177.584 0.019 0.000 1.187 28 A CA -0.581 51.505 52.037 0.082 0.000 0.825 28 A CB 1.358 20.355 19.000 -0.005 0.000 1.164 28 A HN -0.168 nan 8.150 nan 0.000 0.498 29 R N 1.746 122.255 120.500 0.015 0.000 2.621 29 R HA 0.526 4.866 4.340 -0.000 0.000 0.292 29 R C -3.127 173.166 176.300 -0.012 0.000 0.969 29 R CA -2.519 53.572 56.100 -0.016 0.000 0.887 29 R CB 1.240 31.514 30.300 -0.043 0.000 1.180 29 R HN 0.410 nan 8.270 nan 0.000 0.450 30 P HA 0.075 nan 4.420 nan 0.000 0.268 30 P C -0.635 176.664 177.300 -0.001 0.000 1.205 30 P CA -0.371 62.724 63.100 -0.008 0.000 0.771 30 P CB 0.529 32.226 31.700 -0.004 0.000 0.858 31 L N 2.661 123.890 121.223 0.010 0.000 2.343 31 L HA 0.664 5.004 4.340 -0.000 0.000 0.278 31 L C 0.063 176.961 176.870 0.046 0.000 0.996 31 L CA -0.399 54.459 54.840 0.031 0.000 0.831 31 L CB 0.785 42.878 42.059 0.057 0.000 1.232 31 L HN 0.458 nan 8.230 nan 0.000 0.413 32 A N 3.713 126.564 122.820 0.052 0.000 3.469 32 A HA 0.583 4.902 4.320 -0.000 0.000 0.198 32 A C 1.383 179.018 177.584 0.085 0.000 2.008 32 A CA 0.466 52.536 52.037 0.055 0.000 1.746 32 A CB -1.100 17.924 19.000 0.040 0.000 1.237 32 A HN 0.784 nan 8.150 nan 0.000 0.358 33 G N -1.561 107.297 108.800 0.097 0.000 2.598 33 G HA2 0.339 4.299 3.960 -0.000 0.000 0.215 33 G HA3 0.339 4.299 3.960 -0.000 0.000 0.215 33 G C 1.266 176.331 174.900 0.275 0.000 1.131 33 G CA 1.019 46.204 45.100 0.141 0.000 0.785 33 G HN 2.080 nan 8.290 nan 0.000 0.539 34 G N -0.592 108.326 108.800 0.197 0.000 2.189 34 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.267 34 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 34 G C 0.750 175.706 174.900 0.093 0.000 0.975 34 G CA 0.880 46.061 45.100 0.135 0.000 0.644 34 G HN 0.601 nan 8.290 nan 0.000 0.537 35 H N -0.125 118.978 119.070 0.054 0.000 2.526 35 H HA 0.484 5.040 4.556 -0.000 0.000 0.274 35 H C 2.264 177.643 175.328 0.085 0.000 0.999 35 H CA 1.127 57.213 56.048 0.064 0.000 1.157 35 H CB 0.590 30.389 29.762 0.061 0.000 1.407 35 H HN 0.383 nan 8.280 nan 0.000 0.568 36 S N -0.759 115.028 115.700 0.145 0.000 2.599 36 S HA 0.033 4.503 4.470 -0.000 0.000 0.236 36 S C 1.741 176.387 174.600 0.076 0.000 1.077 36 S CA -0.129 58.149 58.200 0.129 0.000 0.906 36 S CB 0.270 63.563 63.200 0.157 0.000 0.804 36 S HN 0.195 nan 8.310 nan 0.000 0.497 37 L N 2.599 123.850 121.223 0.046 0.000 2.027 37 L HA 0.187 4.527 4.340 -0.000 0.000 0.206 37 L C 1.791 178.636 176.870 -0.041 0.000 1.074 37 L CA 1.646 56.483 54.840 -0.004 0.000 0.745 37 L CB -0.591 41.458 42.059 -0.018 0.000 0.898 37 L HN 0.274 nan 8.230 nan 0.000 0.433 38 I N -0.190 120.348 120.570 -0.053 0.000 2.226 38 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 38 I C -0.330 175.754 176.117 -0.055 0.000 1.100 38 I CA 1.061 62.317 61.300 -0.073 0.000 1.374 38 I CB -1.548 36.396 38.000 -0.095 0.000 1.057 38 I HN 0.235 nan 8.210 nan 0.000 0.413 39 P HA -0.188 nan 4.420 nan 0.000 0.216 39 P C 1.801 179.102 177.300 0.001 0.000 1.153 39 P CA 1.593 64.686 63.100 -0.012 0.000 0.858 39 P CB -0.182 31.529 31.700 0.018 0.000 0.789 40 I N -5.890 114.680 120.570 -0.001 0.000 2.876 40 I HA -0.013 4.157 4.170 -0.000 0.000 0.264 40 I C 1.979 178.073 176.117 -0.038 0.000 1.204 40 I CA 1.178 62.468 61.300 -0.016 0.000 1.485 40 I CB -0.771 37.210 38.000 -0.031 0.000 1.103 40 I HN -0.154 nan 8.210 nan 0.000 0.446 41 M N 1.254 120.826 119.600 -0.046 0.000 2.200 41 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 41 M C 2.163 178.457 176.300 -0.012 0.000 1.066 41 M CA 1.754 57.028 55.300 -0.044 0.000 1.127 41 M CB -0.235 32.322 32.600 -0.073 0.000 1.379 41 M HN 0.132 nan 8.290 nan 0.000 0.420 42 K N -0.193 120.202 120.400 -0.008 0.000 2.211 42 K HA -0.089 4.231 4.320 -0.000 0.000 0.203 42 K C 1.865 178.468 176.600 0.006 0.000 1.050 42 K CA 1.740 58.030 56.287 0.004 0.000 0.945 42 K CB -0.230 32.270 32.500 -0.000 0.000 0.732 42 K HN 0.451 nan 8.250 nan 0.000 0.451 43 T N -2.157 112.399 114.554 0.002 0.000 3.100 43 T HA 0.096 4.446 4.350 -0.000 0.000 0.253 43 T C 0.560 175.259 174.700 -0.001 0.000 1.118 43 T CA -0.240 61.862 62.100 0.004 0.000 1.058 43 T CB -0.062 68.812 68.868 0.009 0.000 0.953 43 T HN 0.170 nan 8.240 nan 0.000 0.515 44 R N -0.899 119.596 120.500 -0.007 0.000 3.875 44 R HA -0.155 4.185 4.340 -0.000 0.000 0.321 44 R C 0.927 177.211 176.300 -0.026 0.000 1.196 44 R CA 0.680 56.773 56.100 -0.012 0.000 0.868 44 R CB -2.350 27.949 30.300 -0.002 0.000 1.333 44 R HN 0.411 nan 8.270 nan 0.000 0.522 45 L N 0.346 121.547 121.223 -0.037 0.000 2.056 45 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 45 L C 0.922 177.733 176.870 -0.098 0.000 1.078 45 L CA 2.331 57.133 54.840 -0.062 0.000 0.749 45 L CB 0.002 42.021 42.059 -0.066 0.000 0.901 45 L HN 0.267 nan 8.230 nan 0.000 0.433 46 A N -1.075 121.686 122.820 -0.099 0.000 2.276 46 A HA 0.596 4.916 4.320 -0.000 0.000 0.316 46 A C 0.073 177.615 177.584 -0.069 0.000 1.229 46 A CA 0.180 52.151 52.037 -0.110 0.000 0.851 46 A CB 0.105 19.026 19.000 -0.131 0.000 1.165 46 A HN 0.395 nan 8.150 nan 0.000 0.513 47 T N 1.047 115.568 114.554 -0.055 0.000 3.585 47 T HA 0.459 4.809 4.350 -0.000 0.000 0.252 47 T C -2.342 172.349 174.700 -0.014 0.000 1.382 47 T CA -1.117 60.969 62.100 -0.022 0.000 1.584 47 T CB -0.054 68.810 68.868 -0.006 0.000 0.892 47 T HN 0.515 nan 8.240 nan 0.000 0.671 48 P HA 0.273 nan 4.420 nan 0.000 0.269 48 P C 0.374 177.692 177.300 0.031 0.000 1.215 48 P CA -0.155 62.936 63.100 -0.015 0.000 0.780 48 P CB 1.494 33.155 31.700 -0.065 0.000 0.898 49 E N -0.199 120.029 120.200 0.046 0.000 2.318 49 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 49 E C 0.177 176.621 176.600 -0.260 0.000 0.998 49 E CA 0.590 56.962 56.400 -0.046 0.000 0.859 49 E CB 0.091 29.784 29.700 -0.012 0.000 0.812 49 E HN 0.539 nan 8.360 nan 0.000 0.492 50 H N -0.436 118.740 119.070 0.178 0.000 2.865 50 H HA 0.356 4.912 4.556 -0.000 0.000 0.362 50 H C -0.806 174.611 175.328 0.149 0.000 1.114 50 H CA -0.537 55.665 56.048 0.257 0.000 1.208 50 H CB 1.578 31.465 29.762 0.208 0.000 1.727 50 H HN -0.082 nan 8.280 nan 0.000 0.534 51 L N 2.509 123.926 121.223 0.324 0.000 2.322 51 L HA 0.408 4.748 4.340 -0.000 0.000 0.281 51 L C -0.174 176.808 176.870 0.188 0.000 1.014 51 L CA -1.120 53.802 54.840 0.137 0.000 0.815 51 L CB 2.098 44.163 42.059 0.010 0.000 1.247 51 L HN 0.252 nan 8.230 nan 0.000 0.421 52 V N 1.836 121.789 119.914 0.065 0.000 2.275 52 V HA 0.164 4.284 4.120 -0.000 0.000 0.272 52 V C -0.192 175.879 176.094 -0.039 0.000 1.028 52 V CA -0.596 61.705 62.300 0.001 0.000 0.810 52 V CB 1.203 33.002 31.823 -0.040 0.000 1.043 52 V HN 0.615 nan 8.190 nan 0.000 0.453 53 D N 3.828 124.157 120.400 -0.119 0.000 2.348 53 D HA 0.201 4.841 4.640 -0.000 0.000 0.253 53 D C 0.784 177.063 176.300 -0.035 0.000 1.161 53 D CA -0.014 53.950 54.000 -0.059 0.000 0.876 53 D CB 1.641 42.388 40.800 -0.089 0.000 1.160 53 D HN 0.438 nan 8.370 nan 0.000 0.459 54 L N 4.045 125.269 121.223 0.003 0.000 2.611 54 L HA 0.052 4.392 4.340 -0.000 0.000 0.229 54 L C 2.112 178.991 176.870 0.014 0.000 1.137 54 L CA -0.165 54.676 54.840 0.002 0.000 0.901 54 L CB -0.195 41.867 42.059 0.004 0.000 1.098 54 L HN 0.319 nan 8.230 nan 0.000 0.456 55 R N -0.618 119.900 120.500 0.031 0.000 2.127 55 R HA -0.159 4.181 4.340 -0.000 0.000 0.238 55 R C 0.927 177.245 176.300 0.031 0.000 1.134 55 R CA 1.581 57.707 56.100 0.043 0.000 0.975 55 R CB -0.683 29.660 30.300 0.073 0.000 0.865 55 R HN 0.145 nan 8.270 nan 0.000 0.447 56 D N 0.275 120.689 120.400 0.022 0.000 2.339 56 D HA 0.147 4.787 4.640 -0.000 0.000 0.217 56 D C -0.095 176.211 176.300 0.010 0.000 1.050 56 D CA 0.274 54.285 54.000 0.018 0.000 0.856 56 D CB 0.187 40.997 40.800 0.017 0.000 0.922 56 D HN 0.309 nan 8.370 nan 0.000 0.518 57 I N 0.930 121.504 120.570 0.007 0.000 2.282 57 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 57 I C 1.767 177.886 176.117 0.003 0.000 1.090 57 I CA -0.478 60.823 61.300 0.002 0.000 1.231 57 I CB 1.467 39.465 38.000 -0.003 0.000 1.434 57 I HN -0.135 nan 8.210 nan 0.000 0.487 58 G N 3.757 112.558 108.800 0.003 0.000 2.432 58 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.219 58 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.219 58 G C 1.037 175.937 174.900 -0.000 0.000 1.135 58 G CA 0.437 45.539 45.100 0.003 0.000 0.767 58 G HN 0.513 nan 8.290 nan 0.000 0.550 59 D N 0.198 120.596 120.400 -0.003 0.000 2.378 59 D HA -0.002 4.638 4.640 -0.000 0.000 0.222 59 D C 2.194 178.489 176.300 -0.007 0.000 0.980 59 D CA 0.287 54.284 54.000 -0.006 0.000 0.907 59 D CB 0.044 40.840 40.800 -0.007 0.000 0.899 59 D HN 0.322 nan 8.370 nan 0.000 0.527 60 L N -0.183 121.036 121.223 -0.005 0.000 2.591 60 L HA 0.098 4.438 4.340 -0.000 0.000 0.228 60 L C 0.237 177.104 176.870 -0.006 0.000 1.133 60 L CA 0.044 54.879 54.840 -0.008 0.000 0.880 60 L CB 0.539 42.593 42.059 -0.008 0.000 1.033 60 L HN -0.223 nan 8.230 nan 0.000 0.450 61 V N -0.103 119.811 119.914 -0.001 0.000 2.513 61 V HA 0.889 5.009 4.120 -0.000 0.000 0.299 61 V C 0.287 176.381 176.094 0.001 0.000 1.035 61 V CA -0.486 61.816 62.300 0.003 0.000 0.889 61 V CB 1.330 33.160 31.823 0.011 0.000 0.988 61 V HN 0.294 nan 8.190 nan 0.000 0.440 62 G N 4.096 112.897 108.800 0.002 0.000 2.333 62 G HA2 0.252 4.212 3.960 -0.000 0.000 0.330 62 G HA3 0.252 4.212 3.960 -0.000 0.000 0.330 62 G C -1.738 173.165 174.900 0.005 0.000 1.465 62 G CA -0.880 44.220 45.100 -0.000 0.000 0.996 62 G HN 0.621 nan 8.290 nan 0.000 0.655 63 I N 1.056 121.630 120.570 0.007 0.000 2.478 63 I HA 0.650 4.820 4.170 -0.000 0.000 0.287 63 I C 0.267 176.386 176.117 0.004 0.000 1.042 63 I CA -0.809 60.512 61.300 0.035 0.000 1.067 63 I CB 2.148 40.196 38.000 0.079 0.000 1.233 63 I HN 0.833 nan 8.210 nan 0.000 0.431 64 R N 4.004 124.519 120.500 0.024 0.000 2.774 64 R HA 0.629 4.969 4.340 -0.000 0.000 0.272 64 R C -1.414 174.932 176.300 0.076 0.000 1.000 64 R CA -0.945 55.138 56.100 -0.028 0.000 0.906 64 R CB 2.260 32.532 30.300 -0.046 0.000 1.227 64 R HN 0.498 nan 8.270 nan 0.000 0.468 65 E N 1.125 121.366 120.200 0.070 0.000 2.175 65 E HA 0.170 4.520 4.350 -0.000 0.000 0.278 65 E C -1.327 175.307 176.600 0.058 0.000 0.969 65 E CA -0.544 55.947 56.400 0.151 0.000 0.796 65 E CB 1.575 31.456 29.700 0.302 0.000 1.104 65 E HN 0.593 nan 8.360 nan 0.000 0.395 66 E N 3.637 123.866 120.200 0.048 0.000 2.283 66 E HA 0.394 4.744 4.350 -0.000 0.000 0.258 66 E C 0.152 176.765 176.600 0.022 0.000 0.893 66 E CA 0.056 56.469 56.400 0.023 0.000 0.798 66 E CB 0.978 30.685 29.700 0.013 0.000 1.242 66 E HN 0.832 nan 8.360 nan 0.000 0.414 67 G N 3.018 111.829 108.800 0.018 0.000 2.622 67 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.307 67 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.307 67 G C 0.817 175.728 174.900 0.018 0.000 1.226 67 G CA 0.744 45.852 45.100 0.014 0.000 0.997 67 G HN 0.816 nan 8.290 nan 0.000 0.551 68 T N -1.342 113.216 114.554 0.007 0.000 3.144 68 T HA 0.436 4.786 4.350 -0.000 0.000 0.249 68 T C 0.125 174.822 174.700 -0.005 0.000 1.089 68 T CA 1.080 63.181 62.100 0.000 0.000 0.989 68 T CB 0.167 69.030 68.868 -0.008 0.000 0.992 68 T HN 0.535 nan 8.240 nan 0.000 0.540 69 D N 0.736 121.139 120.400 0.006 0.000 2.433 69 D HA 0.512 5.152 4.640 -0.000 0.000 0.236 69 D C -0.855 175.463 176.300 0.030 0.000 1.026 69 D CA -0.558 53.445 54.000 0.004 0.000 0.884 69 D CB 2.697 43.498 40.800 0.002 0.000 1.384 69 D HN -0.015 nan 8.370 nan 0.000 0.477 70 V N 1.285 121.215 119.914 0.027 0.000 2.439 70 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 70 V C 0.008 176.126 176.094 0.041 0.000 1.039 70 V CA -0.603 61.734 62.300 0.062 0.000 0.913 70 V CB 1.784 33.642 31.823 0.058 0.000 0.983 70 V HN 0.274 nan 8.190 nan 0.000 0.460 71 V N 6.667 126.609 119.914 0.046 0.000 2.409 71 V HA 0.522 4.642 4.120 -0.000 0.000 0.291 71 V C -0.256 175.853 176.094 0.024 0.000 1.020 71 V CA -0.387 61.929 62.300 0.026 0.000 0.848 71 V CB 1.574 33.407 31.823 0.017 0.000 0.990 71 V HN 0.652 nan 8.190 nan 0.000 0.430 72 I N 3.769 124.348 120.570 0.014 0.000 2.389 72 I HA 0.522 4.692 4.170 -0.000 0.000 0.288 72 I C 1.026 177.137 176.117 -0.011 0.000 0.999 72 I CA -0.492 60.811 61.300 0.006 0.000 1.129 72 I CB 1.805 39.807 38.000 0.003 0.000 1.288 72 I HN 0.710 nan 8.210 nan 0.000 0.444 73 G N 3.461 112.255 108.800 -0.010 0.000 2.491 73 G HA2 0.278 4.238 3.960 -0.000 0.000 0.238 73 G HA3 0.278 4.238 3.960 -0.000 0.000 0.238 73 G C 0.989 175.871 174.900 -0.030 0.000 1.277 73 G CA 0.136 45.226 45.100 -0.018 0.000 0.851 73 G HN 0.872 nan 8.290 nan 0.000 0.573 74 A N 2.751 125.546 122.820 -0.043 0.000 1.978 74 A HA -0.067 4.253 4.320 -0.000 0.000 0.220 74 A C 2.154 179.716 177.584 -0.036 0.000 1.170 74 A CA 1.227 53.228 52.037 -0.060 0.000 0.636 74 A CB -0.166 18.791 19.000 -0.071 0.000 0.810 74 A HN 0.542 nan 8.150 nan 0.000 0.448 75 M N 0.655 120.244 119.600 -0.018 0.000 2.563 75 M HA 0.042 4.522 4.480 -0.000 0.000 0.231 75 M C 0.028 176.332 176.300 0.006 0.000 1.136 75 M CA 0.458 55.758 55.300 -0.002 0.000 1.026 75 M CB -1.109 31.494 32.600 0.006 0.000 1.597 75 M HN 0.178 nan 8.290 nan 0.000 0.495 76 T N 2.500 117.054 114.554 -0.000 0.000 2.853 76 T HA 0.128 4.478 4.350 -0.000 0.000 0.298 76 T C 0.965 175.671 174.700 0.009 0.000 0.978 76 T CA 0.044 62.149 62.100 0.008 0.000 1.152 76 T CB 0.446 69.315 68.868 0.002 0.000 0.914 76 T HN 0.464 nan 8.240 nan 0.000 0.539 77 T N 2.147 116.718 114.554 0.027 0.000 2.882 77 T HA 0.168 4.518 4.350 -0.000 0.000 0.287 77 T C 1.432 176.139 174.700 0.012 0.000 1.014 77 T CA -0.963 61.155 62.100 0.029 0.000 1.049 77 T CB 0.903 69.810 68.868 0.064 0.000 1.001 77 T HN 0.404 nan 8.240 nan 0.000 0.525 78 Q N 0.479 120.275 119.800 -0.007 0.000 2.096 78 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 78 Q C 2.036 178.008 176.000 -0.047 0.000 0.982 78 Q CA 2.297 58.079 55.803 -0.036 0.000 0.850 78 Q CB -0.857 27.851 28.738 -0.050 0.000 0.901 78 Q HN 1.019 nan 8.270 nan 0.000 0.422 79 H N 0.659 119.645 119.070 -0.140 0.000 2.352 79 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 79 H C 1.866 177.134 175.328 -0.099 0.000 1.097 79 H CA 2.088 58.019 56.048 -0.195 0.000 1.311 79 H CB -0.019 29.537 29.762 -0.344 0.000 1.377 79 H HN 0.262 nan 8.280 nan 0.000 0.504 80 A N 0.637 123.475 122.820 0.029 0.000 1.933 80 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 80 A C 2.512 180.062 177.584 -0.056 0.000 1.175 80 A CA 1.455 53.492 52.037 0.000 0.000 0.628 80 A CB -0.806 18.227 19.000 0.056 0.000 0.814 80 A HN 0.491 nan 8.150 nan 0.000 0.444 81 L N -0.727 120.462 121.223 -0.056 0.000 2.012 81 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 81 L C 2.479 179.294 176.870 -0.091 0.000 1.073 81 L CA 1.466 56.270 54.840 -0.060 0.000 0.748 81 L CB -0.597 41.427 42.059 -0.058 0.000 0.891 81 L HN 0.358 nan 8.230 nan 0.000 0.431 82 I N -0.068 120.417 120.570 -0.142 0.000 2.315 82 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 82 I C 2.457 178.473 176.117 -0.169 0.000 1.117 82 I CA 1.394 62.598 61.300 -0.161 0.000 1.404 82 I CB -0.631 37.245 38.000 -0.205 0.000 1.071 82 I HN 0.262 nan 8.210 nan 0.000 0.419 83 G N -0.657 108.010 108.800 -0.222 0.000 2.650 83 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.214 83 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.214 83 G C 0.885 175.741 174.900 -0.073 0.000 1.136 83 G CA 0.100 45.096 45.100 -0.174 0.000 0.789 83 G HN 0.303 nan 8.290 nan 0.000 0.536 84 S N 0.790 116.463 115.700 -0.046 0.000 2.405 84 S HA 0.190 4.660 4.470 -0.000 0.000 0.291 84 S C 0.860 175.471 174.600 0.018 0.000 1.137 84 S CA -0.590 57.619 58.200 0.014 0.000 1.061 84 S CB 0.431 63.658 63.200 0.045 0.000 1.001 84 S HN 0.179 nan 8.310 nan 0.000 0.507 85 D N 3.836 124.258 120.400 0.036 0.000 2.219 85 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 85 D C 1.223 177.549 176.300 0.044 0.000 0.970 85 D CA 0.771 54.786 54.000 0.025 0.000 0.851 85 D CB -0.147 40.671 40.800 0.030 0.000 0.943 85 D HN 0.715 nan 8.370 nan 0.000 0.488 86 F N 1.041 120.973 119.950 -0.030 0.000 2.146 86 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 86 F C 1.976 177.756 175.800 -0.033 0.000 1.096 86 F CA 0.766 58.750 58.000 -0.026 0.000 1.275 86 F CB -0.227 38.760 39.000 -0.022 0.000 1.008 86 F HN -0.106 nan 8.300 nan 0.000 0.480 87 L N 0.595 121.780 121.223 -0.063 0.000 2.141 87 L HA 0.050 4.390 4.340 -0.000 0.000 0.209 87 L C 2.423 179.176 176.870 -0.195 0.000 1.094 87 L CA 1.832 56.578 54.840 -0.158 0.000 0.763 87 L CB -1.278 40.766 42.059 -0.025 0.000 0.908 87 L HN 0.181 nan 8.230 nan 0.000 0.437 88 A N -0.908 121.828 122.820 -0.141 0.000 2.015 88 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 88 A C 2.399 179.876 177.584 -0.178 0.000 1.163 88 A CA 1.394 53.344 52.037 -0.145 0.000 0.646 88 A CB -0.814 18.130 19.000 -0.093 0.000 0.806 88 A HN 0.493 nan 8.150 nan 0.000 0.448 89 A N -0.492 122.205 122.820 -0.204 0.000 1.929 89 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 89 A C 2.130 179.581 177.584 -0.221 0.000 1.176 89 A CA 1.489 53.409 52.037 -0.196 0.000 0.628 89 A CB -0.167 18.715 19.000 -0.196 0.000 0.816 89 A HN 0.359 nan 8.150 nan 0.000 0.444 90 K N -1.281 118.925 120.400 -0.322 0.000 2.202 90 K HA 0.295 4.615 4.320 -0.000 0.000 0.201 90 K C 0.030 176.546 176.600 -0.140 0.000 1.051 90 K CA 0.587 56.722 56.287 -0.254 0.000 0.977 90 K CB 0.131 32.390 32.500 -0.403 0.000 0.792 90 K HN 0.397 nan 8.250 nan 0.000 0.469 91 L N 2.345 123.460 121.223 -0.181 0.000 2.625 91 L HA 0.185 4.525 4.340 -0.000 0.000 0.255 91 L C -1.969 174.773 176.870 -0.213 0.000 1.493 91 L CA -0.983 53.768 54.840 -0.149 0.000 0.796 91 L CB 1.697 43.681 42.059 -0.126 0.000 1.064 91 L HN -0.111 nan 8.230 nan 0.000 0.516 92 P HA -0.183 nan 4.420 nan 0.000 0.223 92 P C 1.583 178.654 177.300 -0.381 0.000 1.144 92 P CA 1.155 63.979 63.100 -0.461 0.000 0.783 92 P CB 0.606 31.837 31.700 -0.781 0.000 0.771 93 I N -0.803 119.563 120.570 -0.340 0.000 2.567 93 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 93 I C 2.140 178.250 176.117 -0.012 0.000 1.184 93 I CA 0.938 62.243 61.300 0.008 0.000 1.451 93 I CB -0.132 37.953 38.000 0.143 0.000 1.089 93 I HN -0.189 nan 8.210 nan 0.000 0.441 94 I N 0.263 120.790 120.570 -0.071 0.000 2.233 94 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 94 I C 2.680 178.748 176.117 -0.081 0.000 1.093 94 I CA 1.098 62.352 61.300 -0.076 0.000 1.380 94 I CB -0.530 37.426 38.000 -0.073 0.000 1.067 94 I HN 0.199 nan 8.210 nan 0.000 0.413 95 R N 1.304 121.758 120.500 -0.076 0.000 2.091 95 R HA -0.271 4.069 4.340 -0.000 0.000 0.238 95 R C 2.227 178.502 176.300 -0.041 0.000 1.136 95 R CA 2.211 58.271 56.100 -0.066 0.000 0.959 95 R CB -0.262 30.000 30.300 -0.064 0.000 0.856 95 R HN 0.389 nan 8.270 nan 0.000 0.437 96 E N -0.734 119.468 120.200 0.003 0.000 2.077 96 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 96 E C 1.452 178.056 176.600 0.006 0.000 0.989 96 E CA 1.965 58.397 56.400 0.052 0.000 0.800 96 E CB 0.021 29.818 29.700 0.161 0.000 0.746 96 E HN 0.356 nan 8.360 nan 0.000 0.452 97 T N -0.162 114.342 114.554 -0.083 0.000 2.737 97 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 97 T C 2.073 176.641 174.700 -0.220 0.000 1.038 97 T CA 1.224 63.142 62.100 -0.303 0.000 1.144 97 T CB -0.239 68.307 68.868 -0.536 0.000 0.866 97 T HN 0.084 nan 8.240 nan 0.000 0.434 98 S N 1.508 117.118 115.700 -0.152 0.000 2.383 98 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 98 S C 1.919 176.465 174.600 -0.089 0.000 1.030 98 S CA 0.823 58.952 58.200 -0.117 0.000 1.002 98 S CB -0.479 62.660 63.200 -0.100 0.000 0.829 98 S HN 0.358 nan 8.310 nan 0.000 0.467 99 L N 0.732 121.914 121.223 -0.069 0.000 2.456 99 L HA 0.043 4.383 4.340 -0.000 0.000 0.224 99 L C 1.347 178.199 176.870 -0.030 0.000 1.148 99 L CA 0.649 55.460 54.840 -0.048 0.000 0.825 99 L CB -0.299 41.742 42.059 -0.031 0.000 0.937 99 L HN 0.287 nan 8.230 nan 0.000 0.450 100 L N -0.630 120.576 121.223 -0.028 0.000 2.607 100 L HA 0.204 4.544 4.340 -0.000 0.000 0.228 100 L C 0.404 177.261 176.870 -0.021 0.000 1.123 100 L CA -0.094 54.748 54.840 0.003 0.000 0.890 100 L CB 0.342 42.446 42.059 0.076 0.000 1.103 100 L HN 0.103 nan 8.230 nan 0.000 0.468 101 I N 0.357 120.895 120.570 -0.054 0.000 2.321 101 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 101 I C 1.087 177.164 176.117 -0.067 0.000 0.998 101 I CA -0.240 61.022 61.300 -0.062 0.000 1.227 101 I CB 1.234 39.195 38.000 -0.064 0.000 1.368 101 I HN 0.215 nan 8.210 nan 0.000 0.466 102 A N 5.823 128.587 122.820 -0.094 0.000 5.479 102 A HA -0.297 4.023 4.320 -0.000 0.000 0.301 102 A C -0.147 177.406 177.584 -0.052 0.000 1.961 102 A CA 1.623 53.610 52.037 -0.085 0.000 0.716 102 A CB -1.206 17.762 19.000 -0.054 0.000 1.266 102 A HN 0.969 nan 8.150 nan 0.000 0.372 103 D N -2.918 117.463 120.400 -0.031 0.000 2.677 103 D HA 0.613 5.253 4.640 -0.000 0.000 0.298 103 D C -2.387 173.904 176.300 -0.016 0.000 1.250 103 D CA -0.511 53.479 54.000 -0.016 0.000 0.888 103 D CB 0.141 40.942 40.800 0.003 0.000 1.397 103 D HN 0.136 nan 8.370 nan 0.000 0.461 104 P HA -0.119 nan 4.420 nan 0.000 0.215 104 P C 1.188 178.514 177.300 0.043 0.000 1.157 104 P CA 1.772 64.864 63.100 -0.013 0.000 0.868 104 P CB 0.173 31.895 31.700 0.037 0.000 0.788 105 Q N -0.601 119.262 119.800 0.105 0.000 2.061 105 Q HA -0.137 4.203 4.340 -0.000 0.000 0.204 105 Q C 2.168 178.183 176.000 0.024 0.000 0.984 105 Q CA 1.476 57.361 55.803 0.137 0.000 0.846 105 Q CB -1.023 27.781 28.738 0.111 0.000 0.902 105 Q HN 0.257 nan 8.270 nan 0.000 0.421 106 I N 0.042 120.601 120.570 -0.018 0.000 2.286 106 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 106 I C 2.110 178.125 176.117 -0.169 0.000 1.115 106 I CA 1.125 62.337 61.300 -0.147 0.000 1.392 106 I CB -0.209 37.799 38.000 0.014 0.000 1.065 106 I HN 0.134 nan 8.210 nan 0.000 0.418 107 R N -0.588 119.855 120.500 -0.095 0.000 2.189 107 R HA -0.117 4.223 4.340 -0.000 0.000 0.218 107 R C 2.090 178.337 176.300 -0.089 0.000 1.074 107 R CA 0.914 56.956 56.100 -0.098 0.000 0.991 107 R CB -0.203 30.032 30.300 -0.107 0.000 0.883 107 R HN 0.306 nan 8.270 nan 0.000 0.457 108 Y N -0.168 120.077 120.300 -0.092 0.000 2.293 108 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 108 Y C 2.200 178.022 175.900 -0.129 0.000 1.137 108 Y CA 1.132 59.155 58.100 -0.128 0.000 1.202 108 Y CB 0.197 38.549 38.460 -0.180 0.000 0.990 108 Y HN -0.038 nan 8.280 nan 0.000 0.537 109 M N -1.608 117.954 119.600 -0.063 0.000 2.691 109 M HA 0.244 4.724 4.480 -0.000 0.000 0.261 109 M C 1.340 177.584 176.300 -0.093 0.000 1.227 109 M CA 0.488 55.712 55.300 -0.126 0.000 1.197 109 M CB -1.162 31.222 32.600 -0.361 0.000 1.294 109 M HN 0.031 nan 8.290 nan 0.000 0.508 110 G N 1.999 110.714 108.800 -0.141 0.000 2.432 110 G HA2 0.273 4.233 3.960 -0.000 0.000 0.239 110 G HA3 0.273 4.233 3.960 -0.000 0.000 0.239 110 G C 0.077 174.973 174.900 -0.006 0.000 1.291 110 G CA 0.024 45.104 45.100 -0.033 0.000 0.863 110 G HN 0.424 nan 8.290 nan 0.000 0.560 111 T N 0.181 114.743 114.554 0.014 0.000 2.940 111 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 111 T C 1.496 176.190 174.700 -0.009 0.000 1.033 111 T CA -0.849 61.253 62.100 0.004 0.000 1.033 111 T CB 1.708 70.580 68.868 0.008 0.000 1.079 111 T HN 0.351 nan 8.240 nan 0.000 0.496 112 I N 1.268 121.824 120.570 -0.025 0.000 2.226 112 I HA 0.035 4.205 4.170 -0.000 0.000 0.245 112 I C 2.342 178.415 176.117 -0.074 0.000 1.100 112 I CA 1.873 63.147 61.300 -0.044 0.000 1.374 112 I CB -0.684 37.288 38.000 -0.047 0.000 1.057 112 I HN 0.937 nan 8.210 nan 0.000 0.413 113 G N -0.168 108.582 108.800 -0.084 0.000 2.402 113 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 113 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 113 G C 1.584 176.434 174.900 -0.083 0.000 1.162 113 G CA 0.653 45.675 45.100 -0.129 0.000 0.777 113 G HN 0.530 nan 8.290 nan 0.000 0.539 114 G N 0.415 109.201 108.800 -0.023 0.000 2.421 114 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 114 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 114 G C 1.673 176.598 174.900 0.042 0.000 1.143 114 G CA 0.933 46.045 45.100 0.020 0.000 0.784 114 G HN 0.432 nan 8.290 nan 0.000 0.541 115 N N 1.196 119.913 118.700 0.028 0.000 2.166 115 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 115 N C 2.428 177.980 175.510 0.069 0.000 1.019 115 N CA 1.336 54.417 53.050 0.051 0.000 0.856 115 N CB -0.105 38.399 38.487 0.028 0.000 0.993 115 N HN 0.258 nan 8.380 nan 0.000 0.426 116 A N 0.253 123.078 122.820 0.008 0.000 1.970 116 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 116 A C 2.171 179.822 177.584 0.111 0.000 1.170 116 A CA 1.306 53.355 52.037 0.019 0.000 0.645 116 A CB -0.406 18.397 19.000 -0.328 0.000 0.816 116 A HN 0.379 nan 8.150 nan 0.000 0.447 117 A N -0.189 122.655 122.820 0.040 0.000 2.081 117 A HA -0.031 4.289 4.320 -0.000 0.000 0.214 117 A C 1.854 179.576 177.584 0.229 0.000 1.158 117 A CA 0.994 53.126 52.037 0.158 0.000 0.724 117 A CB -0.701 18.332 19.000 0.055 0.000 0.826 117 A HN 0.667 nan 8.150 nan 0.000 0.463 118 N N 0.028 118.841 118.700 0.188 0.000 2.094 118 N HA -0.139 4.601 4.740 -0.000 0.000 0.191 118 N C 1.348 176.978 175.510 0.201 0.000 1.023 118 N CA 1.665 54.822 53.050 0.178 0.000 0.857 118 N CB -0.198 38.373 38.487 0.141 0.000 1.013 118 N HN 0.585 nan 8.380 nan 0.000 0.426 119 G N 0.811 109.745 108.800 0.223 0.000 2.159 119 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 119 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 119 G C -0.255 174.558 174.900 -0.144 0.000 0.977 119 G CA 0.448 45.652 45.100 0.172 0.000 0.652 119 G HN 0.664 nan 8.290 nan 0.000 0.531 120 D N 0.551 120.809 120.400 -0.237 0.000 2.308 120 D HA 0.488 5.128 4.640 -0.000 0.000 0.251 120 D C -0.277 175.885 176.300 -0.231 0.000 1.127 120 D CA -1.971 51.778 54.000 -0.419 0.000 0.876 120 D CB 1.306 41.850 40.800 -0.427 0.000 1.176 120 D HN 0.078 nan 8.370 nan 0.000 0.446 121 P HA 0.036 nan 4.420 nan 0.000 0.230 121 P C 1.228 178.459 177.300 -0.114 0.000 1.158 121 P CA 0.441 63.462 63.100 -0.133 0.000 0.769 121 P CB 0.161 31.803 31.700 -0.097 0.000 0.807 122 G N -0.099 108.575 108.800 -0.209 0.000 2.443 122 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 122 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 122 G C 0.714 175.683 174.900 0.114 0.000 1.131 122 G CA -0.095 44.916 45.100 -0.147 0.000 0.775 122 G HN 0.349 nan 8.290 nan 0.000 0.547 123 N N 0.865 119.594 118.700 0.049 0.000 2.454 123 N HA 0.041 4.781 4.740 -0.000 0.000 0.254 123 N C 0.255 175.827 175.510 0.103 0.000 1.228 123 N CA -0.157 52.973 53.050 0.134 0.000 0.900 123 N CB 0.830 39.366 38.487 0.082 0.000 1.089 123 N HN 0.046 nan 8.380 nan 0.000 0.449 124 D N 1.648 122.109 120.400 0.101 0.000 2.183 124 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 124 D C 1.735 178.033 176.300 -0.002 0.000 0.962 124 D CA 1.079 55.120 54.000 0.068 0.000 0.849 124 D CB 0.145 40.915 40.800 -0.051 0.000 0.978 124 D HN 0.549 nan 8.370 nan 0.000 0.488 125 M N 0.466 120.054 119.600 -0.019 0.000 2.159 125 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 125 M C -0.757 175.572 176.300 0.049 0.000 1.063 125 M CA 1.190 56.483 55.300 -0.011 0.000 1.110 125 M CB -1.948 30.649 32.600 -0.005 0.000 1.374 125 M HN -0.083 nan 8.290 nan 0.000 0.411 126 P HA -0.143 nan 4.420 nan 0.000 0.214 126 P C 1.314 178.608 177.300 -0.009 0.000 1.163 126 P CA 2.212 65.299 63.100 -0.021 0.000 0.889 126 P CB -0.153 31.307 31.700 -0.401 0.000 0.790 127 A N -1.266 121.556 122.820 0.003 0.000 2.014 127 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 127 A C 2.091 179.762 177.584 0.145 0.000 1.163 127 A CA 1.096 53.180 52.037 0.078 0.000 0.652 127 A CB -1.557 17.505 19.000 0.103 0.000 0.808 127 A HN 0.145 nan 8.150 nan 0.000 0.449 128 L N -0.791 120.528 121.223 0.159 0.000 2.017 128 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 128 L C 2.266 179.191 176.870 0.092 0.000 1.073 128 L CA 2.007 56.936 54.840 0.149 0.000 0.745 128 L CB -0.488 41.606 42.059 0.058 0.000 0.894 128 L HN 0.286 nan 8.230 nan 0.000 0.432 129 M N -0.946 118.706 119.600 0.086 0.000 2.159 129 M HA -0.203 4.277 4.480 -0.000 0.000 0.263 129 M C 2.252 178.542 176.300 -0.016 0.000 1.063 129 M CA 1.576 56.919 55.300 0.072 0.000 1.110 129 M CB -1.256 31.464 32.600 0.201 0.000 1.374 129 M HN 0.447 nan 8.290 nan 0.000 0.411 130 Q N -0.904 118.897 119.800 0.002 0.000 2.079 130 Q HA -0.193 4.147 4.340 -0.000 0.000 0.200 130 Q C 2.474 178.388 176.000 -0.144 0.000 0.974 130 Q CA 1.771 57.514 55.803 -0.102 0.000 0.840 130 Q CB -0.498 28.260 28.738 0.034 0.000 0.898 130 Q HN 0.675 nan 8.270 nan 0.000 0.430 131 C N 0.779 120.121 119.300 0.070 0.000 2.398 131 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 131 C C 2.329 177.344 174.990 0.041 0.000 1.222 131 C CA 0.752 59.859 59.018 0.148 0.000 1.746 131 C CB -0.935 26.915 27.740 0.183 0.000 2.039 131 C HN 0.474 nan 8.230 nan 0.000 0.470 132 L N 0.854 122.073 121.223 -0.008 0.000 2.554 132 L HA 0.204 4.544 4.340 -0.000 0.000 0.226 132 L C 1.883 178.688 176.870 -0.109 0.000 1.137 132 L CA 0.919 55.734 54.840 -0.042 0.000 0.863 132 L CB -0.817 41.224 42.059 -0.029 0.000 0.985 132 L HN 0.647 nan 8.230 nan 0.000 0.451 133 G N 0.904 109.586 108.800 -0.196 0.000 2.246 133 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.273 133 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.273 133 G C 0.384 175.164 174.900 -0.199 0.000 1.055 133 G CA 0.147 45.084 45.100 -0.272 0.000 0.851 133 G HN 0.508 nan 8.290 nan 0.000 0.500 134 A N -0.619 122.102 122.820 -0.164 0.000 2.406 134 A HA 0.848 5.168 4.320 -0.000 0.000 0.243 134 A C 0.835 178.293 177.584 -0.210 0.000 1.082 134 A CA 0.888 52.855 52.037 -0.118 0.000 0.786 134 A CB 0.775 19.769 19.000 -0.010 0.000 1.029 134 A HN 2.199 nan 8.150 nan 0.000 0.495 135 A N 0.760 123.506 122.820 -0.124 0.000 2.350 135 A HA 0.672 4.992 4.320 -0.000 0.000 0.324 135 A C -1.331 176.279 177.584 0.043 0.000 1.118 135 A CA -0.453 51.500 52.037 -0.139 0.000 0.783 135 A CB 0.619 19.573 19.000 -0.077 0.000 1.236 135 A HN 0.652 nan 8.150 nan 0.000 0.457 136 Y N 0.987 121.208 120.300 -0.130 0.000 2.328 136 Y HA 0.350 4.900 4.550 -0.000 0.000 0.337 136 Y C 0.452 176.295 175.900 -0.096 0.000 1.008 136 Y CA -1.239 56.761 58.100 -0.166 0.000 1.129 136 Y CB 1.093 39.343 38.460 -0.350 0.000 1.185 136 Y HN 0.661 nan 8.280 nan 0.000 0.476 137 E N 4.647 124.898 120.200 0.085 0.000 2.130 137 E HA 0.425 4.775 4.350 -0.000 0.000 0.284 137 E C -1.004 175.614 176.600 0.031 0.000 1.018 137 E CA -0.343 56.082 56.400 0.042 0.000 0.817 137 E CB 1.062 30.773 29.700 0.020 0.000 1.078 137 E HN 0.479 nan 8.360 nan 0.000 0.396 138 L N 2.543 123.793 121.223 0.044 0.000 2.329 138 L HA 0.472 4.812 4.340 -0.000 0.000 0.279 138 L C -0.030 176.856 176.870 0.027 0.000 1.014 138 L CA -0.679 54.188 54.840 0.044 0.000 0.814 138 L CB 1.960 44.068 42.059 0.082 0.000 1.257 138 L HN 0.402 nan 8.230 nan 0.000 0.424 139 T N 1.543 116.106 114.554 0.016 0.000 2.824 139 T HA 0.718 5.068 4.350 -0.000 0.000 0.282 139 T C 0.083 174.786 174.700 0.005 0.000 0.993 139 T CA -0.479 61.626 62.100 0.008 0.000 0.967 139 T CB 2.002 70.870 68.868 -0.000 0.000 0.960 139 T HN 0.835 nan 8.240 nan 0.000 0.441 140 G N 2.279 111.081 108.800 0.003 0.000 3.086 140 G HA2 0.626 4.586 3.960 -0.000 0.000 0.282 140 G HA3 0.626 4.586 3.960 -0.000 0.000 0.282 140 G C -1.993 172.903 174.900 -0.007 0.000 1.343 140 G CA -1.184 43.914 45.100 -0.002 0.000 0.895 140 G HN 0.380 nan 8.290 nan 0.000 0.557 141 P HA -0.045 nan 4.420 nan 0.000 0.220 141 P C 0.682 177.977 177.300 -0.009 0.000 1.148 141 P CA 1.196 64.288 63.100 -0.013 0.000 0.803 141 P CB 0.255 31.945 31.700 -0.016 0.000 0.782 142 E N -0.422 119.775 120.200 -0.005 0.000 2.489 142 E HA 0.367 4.717 4.350 -0.000 0.000 0.193 142 E C 1.147 177.746 176.600 -0.001 0.000 1.057 142 E CA 0.245 56.643 56.400 -0.003 0.000 0.866 142 E CB -0.203 29.496 29.700 -0.001 0.000 0.916 142 E HN 0.249 nan 8.360 nan 0.000 0.500 143 G N 0.841 109.640 108.800 -0.001 0.000 2.396 143 G HA2 0.115 4.075 3.960 -0.000 0.000 0.254 143 G HA3 0.115 4.075 3.960 -0.000 0.000 0.254 143 G C -0.949 173.953 174.900 0.004 0.000 1.248 143 G CA -0.700 44.400 45.100 0.000 0.000 1.033 143 G HN 0.402 nan 8.290 nan 0.000 0.502 144 A N -0.018 122.804 122.820 0.005 0.000 2.310 144 A HA 0.933 5.253 4.320 -0.000 0.000 0.299 144 A C 0.604 178.195 177.584 0.012 0.000 1.147 144 A CA 0.848 52.890 52.037 0.008 0.000 0.818 144 A CB 0.598 19.601 19.000 0.006 0.000 1.096 144 A HN 1.722 nan 8.150 nan 0.000 0.495 145 R N 0.668 121.180 120.500 0.020 0.000 2.781 145 R HA 0.807 5.147 4.340 -0.000 0.000 0.269 145 R C -1.833 174.485 176.300 0.030 0.000 1.025 145 R CA -0.828 55.285 56.100 0.021 0.000 0.914 145 R CB 1.157 31.472 30.300 0.024 0.000 1.236 145 R HN 0.439 nan 8.270 nan 0.000 0.465 146 I N 1.266 121.851 120.570 0.024 0.000 2.465 146 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 146 I C -0.911 175.218 176.117 0.021 0.000 1.014 146 I CA -1.258 60.056 61.300 0.023 0.000 1.093 146 I CB 2.434 40.435 38.000 0.002 0.000 1.267 146 I HN 0.285 nan 8.210 nan 0.000 0.431 147 V N 5.055 124.987 119.914 0.030 0.000 2.531 147 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 147 V C 0.331 176.357 176.094 -0.114 0.000 1.034 147 V CA -0.807 61.505 62.300 0.021 0.000 0.865 147 V CB 1.726 33.644 31.823 0.160 0.000 0.995 147 V HN 0.846 nan 8.190 nan 0.000 0.424 148 A N 3.482 126.216 122.820 -0.143 0.000 2.498 148 A HA 0.568 4.888 4.320 -0.000 0.000 0.239 148 A C 1.585 178.941 177.584 -0.380 0.000 1.068 148 A CA 0.507 52.392 52.037 -0.254 0.000 0.766 148 A CB 0.443 19.327 19.000 -0.193 0.000 1.003 148 A HN 1.474 nan 8.150 nan 0.000 0.497 149 A N 2.266 124.709 122.820 -0.629 0.000 1.978 149 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 149 A C 2.103 179.617 177.584 -0.116 0.000 1.170 149 A CA 1.731 53.377 52.037 -0.650 0.000 0.636 149 A CB -0.397 18.280 19.000 -0.539 0.000 0.810 149 A HN 0.891 nan 8.150 nan 0.000 0.448 150 R N -0.463 119.936 120.500 -0.168 0.000 2.241 150 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 150 R C 0.294 176.626 176.300 0.054 0.000 1.101 150 R CA 1.262 57.324 56.100 -0.064 0.000 0.995 150 R CB -0.078 30.064 30.300 -0.263 0.000 0.870 150 R HN 0.436 nan 8.270 nan 0.000 0.463 151 D N -1.549 118.860 120.400 0.015 0.000 2.395 151 D HA -0.030 4.610 4.640 -0.000 0.000 0.213 151 D C 0.507 176.841 176.300 0.056 0.000 1.110 151 D CA 0.203 54.228 54.000 0.042 0.000 0.835 151 D CB 0.298 41.099 40.800 0.003 0.000 0.965 151 D HN 0.194 nan 8.370 nan 0.000 0.505 152 Y N -0.004 120.224 120.300 -0.119 0.000 2.503 152 Y HA 0.082 4.632 4.550 -0.000 0.000 0.278 152 Y C -0.335 175.338 175.900 -0.377 0.000 1.111 152 Y CA 0.377 58.294 58.100 -0.306 0.000 1.270 152 Y CB 0.267 38.423 38.460 -0.507 0.000 1.063 152 Y HN -0.215 nan 8.280 nan 0.000 0.548 153 Y N 0.515 120.895 120.300 0.132 0.000 2.335 153 Y HA 0.343 4.893 4.550 -0.000 0.000 0.338 153 Y C 0.721 176.657 175.900 0.061 0.000 0.977 153 Y CA -0.687 57.473 58.100 0.100 0.000 1.114 153 Y CB 1.813 40.368 38.460 0.159 0.000 1.182 153 Y HN -0.080 nan 8.280 nan 0.000 0.463 154 Q N 1.615 121.518 119.800 0.171 0.000 2.391 154 Q HA 0.419 4.759 4.340 -0.000 0.000 0.243 154 Q C 0.657 176.730 176.000 0.122 0.000 0.874 154 Q CA 0.443 56.311 55.803 0.109 0.000 0.950 154 Q CB 1.628 30.389 28.738 0.038 0.000 1.103 154 Q HN 0.916 nan 8.270 nan 0.000 0.544 155 G N -0.697 108.237 108.800 0.222 0.000 2.430 155 G HA2 0.537 4.497 3.960 -0.000 0.000 0.300 155 G HA3 0.537 4.497 3.960 -0.000 0.000 0.300 155 G C -1.599 173.470 174.900 0.282 0.000 1.330 155 G CA -0.473 44.761 45.100 0.223 0.000 0.813 155 G HN 0.082 nan 8.290 nan 0.000 0.487 156 A N -0.790 122.169 122.820 0.232 0.000 2.515 156 A HA 0.509 4.829 4.320 -0.000 0.000 0.263 156 A C 0.334 178.004 177.584 0.144 0.000 1.096 156 A CA 0.639 52.717 52.037 0.068 0.000 0.769 156 A CB -0.955 18.069 19.000 0.039 0.000 1.040 156 A HN 1.738 nan 8.150 nan 0.000 0.505 157 Y N -0.849 119.465 120.300 0.023 0.000 4.177 157 Y HA -0.231 4.319 4.550 -0.000 0.000 0.227 157 Y C -0.401 175.302 175.900 -0.328 0.000 1.154 157 Y CA 1.287 59.301 58.100 -0.143 0.000 1.887 157 Y CB -2.718 35.600 38.460 -0.238 0.000 1.594 157 Y HN 0.614 nan 8.280 nan 0.000 0.668 158 F N 0.113 120.138 119.950 0.125 0.000 2.500 158 F HA 0.581 5.108 4.527 -0.000 0.000 0.349 158 F C 0.435 176.214 175.800 -0.035 0.000 1.127 158 F CA -0.467 57.558 58.000 0.042 0.000 0.998 158 F CB 1.625 40.647 39.000 0.037 0.000 1.237 158 F HN -0.003 nan 8.300 nan 0.000 0.439 159 T N -1.029 113.518 114.554 -0.011 0.000 2.831 159 T HA 0.700 5.050 4.350 -0.000 0.000 0.287 159 T C 0.648 175.089 174.700 -0.432 0.000 1.070 159 T CA -0.397 61.480 62.100 -0.373 0.000 1.010 159 T CB 1.733 70.192 68.868 -0.682 0.000 1.264 159 T HN 0.396 nan 8.240 nan 0.000 0.532 160 A N 0.046 122.396 122.820 -0.783 0.000 2.206 160 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 160 A C 0.967 178.403 177.584 -0.246 0.000 1.158 160 A CA -0.204 51.592 52.037 -0.402 0.000 0.761 160 A CB -0.949 17.873 19.000 -0.296 0.000 0.801 160 A HN 0.809 nan 8.150 nan 0.000 0.473 161 I N 0.331 120.728 120.570 -0.288 0.000 2.836 161 I HA 0.083 4.253 4.170 -0.000 0.000 0.285 161 I C -0.031 176.067 176.117 -0.032 0.000 1.174 161 I CA 0.019 61.295 61.300 -0.040 0.000 1.405 161 I CB 0.567 38.591 38.000 0.041 0.000 1.385 161 I HN 0.209 nan 8.210 nan 0.000 0.594 162 E N 6.924 127.125 120.200 0.002 0.000 2.249 162 E HA 0.465 4.815 4.350 -0.000 0.000 0.263 162 E C -2.365 174.234 176.600 -0.001 0.000 0.950 162 E CA -1.885 54.514 56.400 -0.002 0.000 0.827 162 E CB 1.058 30.760 29.700 0.003 0.000 1.220 162 E HN 0.331 nan 8.360 nan 0.000 0.411 163 P HA 0.038 nan 4.420 nan 0.000 0.264 163 P C 0.624 177.917 177.300 -0.012 0.000 1.193 163 P CA 0.733 63.827 63.100 -0.010 0.000 0.763 163 P CB 0.300 31.994 31.700 -0.010 0.000 0.810 164 G N 1.716 110.505 108.800 -0.018 0.000 2.179 164 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.260 164 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.260 164 G C -0.017 174.874 174.900 -0.015 0.000 0.977 164 G CA -0.139 44.948 45.100 -0.023 0.000 0.641 164 G HN 0.589 nan 8.290 nan 0.000 0.533 165 E N -0.260 119.939 120.200 -0.003 0.000 2.277 165 E HA 0.661 5.011 4.350 -0.000 0.000 0.274 165 E C 0.124 176.729 176.600 0.010 0.000 1.022 165 E CA -0.555 55.850 56.400 0.008 0.000 0.853 165 E CB 1.346 31.062 29.700 0.027 0.000 1.086 165 E HN 0.273 nan 8.360 nan 0.000 0.397 166 L N 2.861 124.087 121.223 0.006 0.000 2.334 166 L HA 0.395 4.735 4.340 -0.000 0.000 0.276 166 L C -0.362 176.510 176.870 0.003 0.000 1.014 166 L CA -0.927 53.914 54.840 0.002 0.000 0.815 166 L CB 1.425 43.478 42.059 -0.010 0.000 1.268 166 L HN 0.381 nan 8.230 nan 0.000 0.428 167 L N 2.203 123.420 121.223 -0.011 0.000 2.369 167 L HA 0.121 4.461 4.340 -0.000 0.000 0.279 167 L C 1.155 177.990 176.870 -0.059 0.000 1.108 167 L CA 0.099 54.906 54.840 -0.054 0.000 0.852 167 L CB 0.993 42.970 42.059 -0.137 0.000 1.169 167 L HN 0.878 nan 8.230 nan 0.000 0.452 168 T N 1.214 115.742 114.554 -0.044 0.000 3.023 168 T HA 0.510 4.860 4.350 -0.000 0.000 0.249 168 T C 0.466 175.142 174.700 -0.040 0.000 1.050 168 T CA 0.326 62.405 62.100 -0.034 0.000 1.088 168 T CB 0.383 69.240 68.868 -0.017 0.000 0.946 168 T HN 0.624 nan 8.240 nan 0.000 0.480 169 A N 0.257 123.050 122.820 -0.046 0.000 2.601 169 A HA 0.727 5.047 4.320 -0.000 0.000 0.291 169 A C -1.835 175.728 177.584 -0.035 0.000 1.075 169 A CA -1.015 50.999 52.037 -0.038 0.000 0.671 169 A CB 0.941 19.933 19.000 -0.014 0.000 1.277 169 A HN 0.356 nan 8.150 nan 0.000 0.417 170 I N 0.890 121.449 120.570 -0.019 0.000 2.436 170 I HA 0.508 4.678 4.170 -0.000 0.000 0.289 170 I C 0.142 176.285 176.117 0.043 0.000 1.010 170 I CA -0.441 60.884 61.300 0.042 0.000 1.098 170 I CB 1.913 39.923 38.000 0.017 0.000 1.266 170 I HN 0.713 nan 8.210 nan 0.000 0.434 171 R N 7.498 128.030 120.500 0.054 0.000 2.310 171 R HA 0.661 5.001 4.340 -0.000 0.000 0.324 171 R C -1.458 174.845 176.300 0.005 0.000 0.955 171 R CA -0.445 55.667 56.100 0.021 0.000 0.830 171 R CB 0.921 31.227 30.300 0.010 0.000 1.154 171 R HN 0.621 nan 8.270 nan 0.000 0.458 172 I N 6.791 127.359 120.570 -0.003 0.000 2.410 172 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 172 I C -2.204 173.890 176.117 -0.038 0.000 1.009 172 I CA -2.810 58.477 61.300 -0.023 0.000 1.111 172 I CB 2.136 40.125 38.000 -0.018 0.000 1.262 172 I HN 0.419 nan 8.210 nan 0.000 0.443 173 P HA 0.038 nan 4.420 nan 0.000 0.268 173 P C -0.378 176.874 177.300 -0.080 0.000 1.204 173 P CA -0.115 62.949 63.100 -0.059 0.000 0.768 173 P CB 0.622 32.283 31.700 -0.066 0.000 0.842 174 V N 6.692 126.560 119.914 -0.076 0.000 2.432 174 V HA 0.178 4.298 4.120 -0.000 0.000 0.271 174 V C -1.711 174.295 176.094 -0.145 0.000 1.046 174 V CA -1.324 60.910 62.300 -0.109 0.000 0.945 174 V CB 0.342 32.118 31.823 -0.079 0.000 0.992 174 V HN 0.580 nan 8.190 nan 0.000 0.471 175 P HA 0.244 nan 4.420 nan 0.000 0.271 175 P C -2.579 174.614 177.300 -0.179 0.000 1.233 175 P CA -1.081 61.822 63.100 -0.328 0.000 0.789 175 P CB -0.191 30.992 31.700 -0.862 0.000 0.951 176 P HA 0.034 nan 4.420 nan 0.000 0.269 176 P C -0.182 177.207 177.300 0.148 0.000 1.215 176 P CA -0.012 63.110 63.100 0.037 0.000 0.780 176 P CB -0.077 31.653 31.700 0.050 0.000 0.898 177 T N -1.175 113.440 114.554 0.102 0.000 2.932 177 T HA 0.329 4.679 4.350 -0.000 0.000 0.312 177 T C 1.223 175.988 174.700 0.108 0.000 1.071 177 T CA 0.287 62.452 62.100 0.108 0.000 1.128 177 T CB -0.206 68.690 68.868 0.046 0.000 0.984 177 T HN 0.867 nan 8.240 nan 0.000 0.549 178 G N 1.524 110.367 108.800 0.070 0.000 2.159 178 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 178 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 178 G C 0.213 175.137 174.900 0.040 0.000 0.977 178 G CA 0.334 45.452 45.100 0.030 0.000 0.652 178 G HN 1.488 nan 8.290 nan 0.000 0.531 179 H N 0.461 119.571 119.070 0.067 0.000 2.771 179 H HA 0.520 5.076 4.556 -0.000 0.000 0.364 179 H C 0.799 176.226 175.328 0.165 0.000 1.133 179 H CA 0.053 56.155 56.048 0.090 0.000 1.423 179 H CB 0.567 30.377 29.762 0.079 0.000 1.425 179 H HN 0.504 nan 8.280 nan 0.000 0.606 180 G N 1.427 110.314 108.800 0.144 0.000 2.400 180 G HA2 0.448 4.408 3.960 -0.000 0.000 0.301 180 G HA3 0.448 4.408 3.960 -0.000 0.000 0.301 180 G C -1.453 173.596 174.900 0.248 0.000 1.154 180 G CA -0.575 44.562 45.100 0.061 0.000 0.852 180 G HN 0.812 nan 8.290 nan 0.000 0.511 181 Y N -1.610 118.708 120.300 0.031 0.000 2.592 181 Y HA 0.803 5.353 4.550 -0.000 0.000 0.334 181 Y C -0.466 175.468 175.900 0.057 0.000 1.136 181 Y CA -1.577 56.581 58.100 0.096 0.000 1.042 181 Y CB 1.187 39.727 38.460 0.135 0.000 1.325 181 Y HN 1.121 nan 8.280 nan 0.000 0.457 182 A N 1.657 124.564 122.820 0.145 0.000 2.594 182 A HA 0.610 4.930 4.320 -0.000 0.000 0.296 182 A C -2.795 174.903 177.584 0.190 0.000 1.056 182 A CA -0.735 51.353 52.037 0.085 0.000 0.693 182 A CB 1.203 20.181 19.000 -0.036 0.000 1.278 182 A HN 1.042 nan 8.150 nan 0.000 0.408 183 Y N 0.740 121.083 120.300 0.071 0.000 2.326 183 Y HA 0.642 5.192 4.550 -0.000 0.000 0.329 183 Y C -0.293 175.623 175.900 0.027 0.000 0.973 183 Y CA -0.295 57.837 58.100 0.054 0.000 1.162 183 Y CB 1.717 40.214 38.460 0.062 0.000 1.147 183 Y HN 0.775 nan 8.280 nan 0.000 0.456 184 E N 5.431 125.470 120.200 -0.269 0.000 2.155 184 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 184 E C -1.573 174.889 176.600 -0.231 0.000 0.886 184 E CA -0.689 55.618 56.400 -0.155 0.000 0.752 184 E CB 0.968 30.591 29.700 -0.128 0.000 1.133 184 E HN 0.557 nan 8.360 nan 0.000 0.414 185 K N 4.395 124.754 120.400 -0.068 0.000 2.324 185 K HA 0.482 4.802 4.320 -0.000 0.000 0.253 185 K C -1.562 175.036 176.600 -0.003 0.000 0.932 185 K CA -1.025 55.247 56.287 -0.025 0.000 0.799 185 K CB 0.986 33.568 32.500 0.137 0.000 1.154 185 K HN 0.447 nan 8.250 nan 0.000 0.425 186 L N 5.164 126.380 121.223 -0.012 0.000 2.287 186 L HA 0.496 4.836 4.340 -0.000 0.000 0.287 186 L C -1.264 175.626 176.870 0.033 0.000 1.022 186 L CA 0.179 55.022 54.840 0.005 0.000 0.814 186 L CB 0.765 42.810 42.059 -0.023 0.000 1.217 186 L HN 0.739 nan 8.230 nan 0.000 0.420 187 K N 3.051 123.479 120.400 0.046 0.000 2.533 187 K HA 0.548 4.868 4.320 -0.000 0.000 0.272 187 K C -0.151 176.482 176.600 0.054 0.000 0.985 187 K CA -0.914 55.405 56.287 0.054 0.000 0.876 187 K CB 1.578 34.103 32.500 0.041 0.000 1.452 187 K HN 0.416 nan 8.250 nan 0.000 0.439 188 R N 0.234 120.767 120.500 0.055 0.000 2.153 188 R HA 0.005 4.345 4.340 -0.000 0.000 0.218 188 R C -0.019 176.300 176.300 0.032 0.000 1.072 188 R CA 1.306 57.435 56.100 0.048 0.000 0.990 188 R CB -0.094 30.236 30.300 0.051 0.000 0.889 188 R HN 0.728 nan 8.270 nan 0.000 0.452 189 K N -1.147 119.266 120.400 0.022 0.000 2.711 189 K HA 0.194 4.514 4.320 -0.000 0.000 0.294 189 K C -0.987 175.613 176.600 -0.000 0.000 1.037 189 K CA -0.978 55.316 56.287 0.012 0.000 0.858 189 K CB 0.660 33.167 32.500 0.011 0.000 1.521 189 K HN -0.300 nan 8.250 nan 0.000 0.386 190 I N 1.631 122.199 120.570 -0.003 0.000 2.906 190 I HA -0.051 4.119 4.170 -0.000 0.000 0.301 190 I C 1.521 177.617 176.117 -0.034 0.000 1.221 190 I CA 2.455 63.747 61.300 -0.015 0.000 1.435 190 I CB -0.629 37.367 38.000 -0.007 0.000 1.345 190 I HN 1.076 nan 8.210 nan 0.000 0.558 191 G N 4.943 113.704 108.800 -0.064 0.000 2.241 191 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 191 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 191 G C 0.204 174.977 174.900 -0.212 0.000 0.998 191 G CA 0.216 45.247 45.100 -0.116 0.000 0.621 191 G HN 0.602 nan 8.290 nan 0.000 0.519 192 D N 0.368 120.684 120.400 -0.140 0.000 2.345 192 D HA 0.487 5.127 4.640 -0.000 0.000 0.247 192 D C 0.677 176.875 176.300 -0.170 0.000 1.108 192 D CA -0.455 53.465 54.000 -0.134 0.000 0.894 192 D CB 0.159 40.954 40.800 -0.008 0.000 1.203 192 D HN 0.228 nan 8.370 nan 0.000 0.430 193 Y N 1.063 121.389 120.300 0.043 0.000 2.550 193 Y HA 0.274 4.824 4.550 -0.000 0.000 0.343 193 Y C 1.126 177.052 175.900 0.044 0.000 1.245 193 Y CA -0.452 57.674 58.100 0.043 0.000 1.462 193 Y CB 0.274 38.753 38.460 0.033 0.000 1.340 193 Y HN 0.367 nan 8.280 nan 0.000 0.604 194 A N 1.902 124.843 122.820 0.202 0.000 2.477 194 A HA 0.112 4.432 4.320 -0.000 0.000 0.246 194 A C 1.255 178.894 177.584 0.093 0.000 1.078 194 A CA 0.071 52.178 52.037 0.117 0.000 0.770 194 A CB -0.105 18.954 19.000 0.098 0.000 1.011 194 A HN 0.937 nan 8.150 nan 0.000 0.494 195 T N 1.281 115.874 114.554 0.066 0.000 2.720 195 T HA 0.204 4.554 4.350 -0.000 0.000 0.268 195 T C 0.827 175.510 174.700 -0.027 0.000 1.037 195 T CA 1.968 64.091 62.100 0.039 0.000 1.144 195 T CB -0.201 68.699 68.868 0.052 0.000 0.864 195 T HN 1.465 nan 8.240 nan 0.000 0.444 196 A N -0.566 122.226 122.820 -0.047 0.000 2.594 196 A HA 0.783 5.103 4.320 -0.000 0.000 0.296 196 A C -1.506 176.029 177.584 -0.081 0.000 1.061 196 A CA -0.329 51.664 52.037 -0.074 0.000 0.689 196 A CB 1.084 20.004 19.000 -0.132 0.000 1.280 196 A HN 0.506 nan 8.150 nan 0.000 0.406 197 A N 0.003 122.759 122.820 -0.106 0.000 2.587 197 A HA 1.028 5.348 4.320 -0.000 0.000 0.293 197 A C -0.482 176.922 177.584 -0.300 0.000 1.087 197 A CA -0.019 51.877 52.037 -0.234 0.000 0.692 197 A CB 1.423 20.274 19.000 -0.247 0.000 1.291 197 A HN 2.619 nan 8.150 nan 0.000 0.407 198 A N 0.144 122.698 122.820 -0.444 0.000 2.393 198 A HA 0.871 5.191 4.320 -0.000 0.000 0.306 198 A C -0.246 177.092 177.584 -0.409 0.000 1.050 198 A CA 0.075 51.926 52.037 -0.309 0.000 0.724 198 A CB 1.332 20.225 19.000 -0.177 0.000 1.248 198 A HN 2.411 nan 8.150 nan 0.000 0.424 199 A N 1.534 124.272 122.820 -0.137 0.000 2.318 199 A HA 0.730 5.050 4.320 -0.000 0.000 0.324 199 A C -0.837 176.806 177.584 0.099 0.000 1.170 199 A CA -0.470 51.622 52.037 0.091 0.000 0.810 199 A CB 0.963 20.147 19.000 0.306 0.000 1.198 199 A HN 1.284 nan 8.150 nan 0.000 0.484 200 V N 2.917 122.902 119.914 0.118 0.000 2.638 200 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 200 V C -0.624 175.568 176.094 0.164 0.000 1.052 200 V CA -0.492 61.875 62.300 0.111 0.000 0.885 200 V CB 1.830 33.686 31.823 0.055 0.000 0.999 200 V HN 0.711 nan 8.190 nan 0.000 0.424 201 V N 5.850 125.862 119.914 0.162 0.000 2.735 201 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 201 V C -0.772 175.411 176.094 0.149 0.000 1.061 201 V CA -0.544 61.875 62.300 0.198 0.000 0.913 201 V CB 1.849 33.765 31.823 0.156 0.000 1.005 201 V HN 0.836 nan 8.190 nan 0.000 0.428 202 L N 2.094 123.416 121.223 0.166 0.000 2.540 202 L HA 1.039 5.379 4.340 -0.000 0.000 0.256 202 L C -0.397 176.551 176.870 0.131 0.000 1.001 202 L CA -0.451 54.458 54.840 0.114 0.000 0.843 202 L CB 2.149 44.252 42.059 0.074 0.000 1.436 202 L HN 0.691 nan 8.230 nan 0.000 0.410 203 T N -1.238 113.372 114.554 0.093 0.000 2.907 203 T HA 0.875 5.225 4.350 -0.000 0.000 0.292 203 T C -0.495 174.237 174.700 0.053 0.000 1.043 203 T CA -0.789 61.363 62.100 0.086 0.000 1.003 203 T CB 1.764 70.681 68.868 0.082 0.000 1.084 203 T HN 0.657 nan 8.240 nan 0.000 0.483 204 M N 1.753 121.380 119.600 0.044 0.000 2.591 204 M HA 0.716 5.196 4.480 -0.000 0.000 0.306 204 M C -0.564 175.751 176.300 0.024 0.000 1.190 204 M CA -0.727 54.589 55.300 0.028 0.000 0.889 204 M CB 1.997 34.609 32.600 0.019 0.000 1.728 204 M HN 0.900 nan 8.290 nan 0.000 0.458 205 S N -0.322 115.389 115.700 0.018 0.000 2.566 205 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 205 S C 0.318 174.924 174.600 0.010 0.000 1.157 205 S CA 0.438 58.646 58.200 0.014 0.000 0.938 205 S CB 1.276 64.485 63.200 0.015 0.000 1.087 205 S HN 1.224 nan 8.310 nan 0.000 0.474 206 G N 2.517 111.322 108.800 0.008 0.000 2.283 206 G HA2 0.012 3.972 3.960 -0.000 0.000 0.280 206 G HA3 0.012 3.972 3.960 -0.000 0.000 0.280 206 G C 1.362 176.264 174.900 0.004 0.000 1.029 206 G CA 1.045 46.148 45.100 0.005 0.000 0.840 206 G HN 2.300 nan 8.290 nan 0.000 0.505 207 G N -1.909 106.893 108.800 0.003 0.000 2.143 207 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.249 207 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.249 207 G C 0.228 175.129 174.900 0.002 0.000 0.981 207 G CA 1.067 46.168 45.100 0.001 0.000 0.665 207 G HN 1.012 nan 8.290 nan 0.000 0.528 208 K N -0.540 119.862 120.400 0.005 0.000 2.375 208 K HA 0.534 4.854 4.320 -0.000 0.000 0.249 208 K C -0.044 176.561 176.600 0.010 0.000 0.942 208 K CA -0.598 55.692 56.287 0.005 0.000 0.806 208 K CB 2.251 34.754 32.500 0.005 0.000 1.227 208 K HN 0.301 nan 8.250 nan 0.000 0.430 209 C N 2.614 121.920 119.300 0.010 0.000 2.585 209 C HA 0.182 4.641 4.460 -0.000 0.000 0.406 209 C C 1.733 176.734 174.990 0.018 0.000 1.312 209 C CA -0.285 58.742 59.018 0.016 0.000 1.924 209 C CB -0.769 26.978 27.740 0.013 0.000 2.578 209 C HN 0.620 nan 8.230 nan 0.000 0.580 210 V N 4.443 124.372 119.914 0.025 0.000 2.795 210 V HA 0.185 4.305 4.120 -0.000 0.000 0.243 210 V C 1.234 177.347 176.094 0.031 0.000 1.069 210 V CA 1.593 63.908 62.300 0.025 0.000 1.089 210 V CB -0.232 31.607 31.823 0.027 0.000 0.756 210 V HN 0.995 nan 8.190 nan 0.000 0.471 211 T N -1.522 113.055 114.554 0.040 0.000 2.916 211 T HA 0.845 5.195 4.350 -0.000 0.000 0.305 211 T C -0.919 173.815 174.700 0.057 0.000 1.119 211 T CA -0.126 62.003 62.100 0.048 0.000 1.008 211 T CB 2.528 71.426 68.868 0.050 0.000 1.129 211 T HN 0.580 nan 8.240 nan 0.000 0.480 212 A N 1.167 124.026 122.820 0.065 0.000 2.566 212 A HA 0.854 5.174 4.320 -0.000 0.000 0.297 212 A C -0.612 177.036 177.584 0.106 0.000 1.059 212 A CA -0.741 51.340 52.037 0.072 0.000 0.691 212 A CB 1.739 20.763 19.000 0.041 0.000 1.282 212 A HN 1.264 nan 8.150 nan 0.000 0.401 213 S N 1.008 116.790 115.700 0.137 0.000 2.540 213 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 213 S C -1.343 173.372 174.600 0.192 0.000 1.123 213 S CA -0.429 57.910 58.200 0.232 0.000 0.907 213 S CB 0.671 64.056 63.200 0.309 0.000 1.081 213 S HN 0.664 nan 8.310 nan 0.000 0.476 214 I N 2.851 123.533 120.570 0.186 0.000 2.533 214 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 214 I C 0.410 176.643 176.117 0.194 0.000 1.056 214 I CA -0.775 60.596 61.300 0.117 0.000 1.057 214 I CB 2.322 40.321 38.000 -0.001 0.000 1.240 214 I HN 0.725 nan 8.210 nan 0.000 0.423 215 G N 6.166 115.071 108.800 0.174 0.000 2.448 215 G HA2 0.815 4.775 3.960 -0.000 0.000 0.324 215 G HA3 0.815 4.775 3.960 -0.000 0.000 0.324 215 G C -1.227 173.716 174.900 0.072 0.000 1.203 215 G CA -0.551 44.654 45.100 0.175 0.000 0.954 215 G HN 0.418 nan 8.290 nan 0.000 0.480 216 L N 1.116 122.371 121.223 0.053 0.000 2.356 216 L HA 0.473 4.813 4.340 -0.000 0.000 0.277 216 L C -0.130 176.747 176.870 0.013 0.000 0.996 216 L CA -0.721 54.119 54.840 -0.000 0.000 0.822 216 L CB 2.493 44.541 42.059 -0.018 0.000 1.256 216 L HN 0.368 nan 8.230 nan 0.000 0.413 217 T N 1.615 116.173 114.554 0.007 0.000 2.795 217 T HA 0.202 4.552 4.350 -0.000 0.000 0.282 217 T C 0.506 175.215 174.700 0.015 0.000 0.980 217 T CA -0.156 61.968 62.100 0.039 0.000 1.012 217 T CB 0.794 69.741 68.868 0.132 0.000 0.936 217 T HN 0.671 nan 8.240 nan 0.000 0.457 218 N N 1.503 120.207 118.700 0.007 0.000 2.754 218 N HA -0.155 4.585 4.740 -0.000 0.000 0.248 218 N C 0.242 175.747 175.510 -0.008 0.000 1.093 218 N CA 1.083 54.134 53.050 0.001 0.000 0.699 218 N CB -1.199 37.310 38.487 0.036 0.000 1.016 218 N HN 0.556 nan 8.380 nan 0.000 0.552 219 V N -3.811 116.093 119.914 -0.017 0.000 2.991 219 V HA 0.916 5.036 4.120 -0.000 0.000 0.355 219 V C 0.470 176.555 176.094 -0.015 0.000 1.384 219 V CA 0.358 62.645 62.300 -0.022 0.000 1.171 219 V CB 0.296 32.096 31.823 -0.039 0.000 1.190 219 V HN 0.559 nan 8.190 nan 0.000 0.540 220 A N 1.362 124.175 122.820 -0.011 0.000 2.467 220 A HA 0.493 4.813 4.320 -0.000 0.000 0.301 220 A C 0.405 177.987 177.584 -0.004 0.000 1.126 220 A CA -0.113 51.922 52.037 -0.003 0.000 0.632 220 A CB 0.192 19.194 19.000 0.004 0.000 1.331 220 A HN 0.411 nan 8.150 nan 0.000 0.482 221 N N -0.916 117.790 118.700 0.009 0.000 2.521 221 N HA 0.065 4.805 4.740 -0.000 0.000 0.188 221 N C 0.429 175.951 175.510 0.020 0.000 1.146 221 N CA 1.187 54.245 53.050 0.014 0.000 0.893 221 N CB -0.036 38.471 38.487 0.034 0.000 0.975 221 N HN 0.828 nan 8.380 nan 0.000 0.451 222 T N -3.204 111.361 114.554 0.018 0.000 2.865 222 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 222 T C -3.098 171.575 174.700 -0.045 0.000 1.119 222 T CA -2.089 60.018 62.100 0.013 0.000 1.007 222 T CB 2.034 70.959 68.868 0.093 0.000 1.225 222 T HN -0.185 nan 8.240 nan 0.000 0.515 223 P HA 0.346 nan 4.420 nan 0.000 0.270 223 P C -0.950 176.349 177.300 -0.001 0.000 1.227 223 P CA -0.403 62.632 63.100 -0.107 0.000 0.788 223 P CB 0.535 32.078 31.700 -0.262 0.000 0.926 224 L N 0.381 121.630 121.223 0.043 0.000 2.408 224 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 224 L C -0.578 176.400 176.870 0.180 0.000 0.986 224 L CA -0.782 54.116 54.840 0.097 0.000 0.820 224 L CB 2.115 44.201 42.059 0.046 0.000 1.303 224 L HN 0.427 nan 8.230 nan 0.000 0.411 225 W N 3.039 124.346 121.300 0.011 0.000 2.335 225 W HA 0.603 5.263 4.660 -0.000 0.000 0.307 225 W C -0.194 176.328 176.519 0.005 0.000 1.117 225 W CA -1.153 56.199 57.345 0.012 0.000 1.228 225 W CB 1.429 30.900 29.460 0.019 0.000 1.240 225 W HN 0.503 nan 8.180 nan 0.000 0.468 226 A N 5.639 128.259 122.820 -0.333 0.000 3.078 226 A HA 0.132 4.452 4.320 -0.000 0.000 0.279 226 A C 1.371 178.545 177.584 -0.683 0.000 1.594 226 A CA -0.107 51.702 52.037 -0.379 0.000 1.301 226 A CB -0.517 18.369 19.000 -0.190 0.000 1.162 226 A HN 0.879 nan 8.150 nan 0.000 0.585 227 E N 1.063 120.653 120.200 -1.015 0.000 2.058 227 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 227 E C 1.434 177.708 176.600 -0.543 0.000 0.997 227 E CA 1.767 57.450 56.400 -1.195 0.000 0.801 227 E CB 0.026 29.020 29.700 -1.176 0.000 0.746 227 E HN 0.803 nan 8.360 nan 0.000 0.450 228 E N -0.135 119.848 120.200 -0.362 0.000 2.106 228 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 228 E C 2.049 178.546 176.600 -0.173 0.000 0.984 228 E CA 0.764 57.038 56.400 -0.210 0.000 0.806 228 E CB -0.105 29.504 29.700 -0.152 0.000 0.750 228 E HN 0.351 nan 8.360 nan 0.000 0.458 229 A N 1.263 123.970 122.820 -0.188 0.000 1.933 229 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 229 A C 2.415 179.929 177.584 -0.116 0.000 1.175 229 A CA 1.733 53.690 52.037 -0.133 0.000 0.628 229 A CB -0.932 17.992 19.000 -0.127 0.000 0.814 229 A HN 0.347 nan 8.150 nan 0.000 0.444 230 G N -0.470 108.240 108.800 -0.150 0.000 2.403 230 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 230 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 230 G C 1.605 176.470 174.900 -0.057 0.000 1.154 230 G CA 1.109 46.160 45.100 -0.082 0.000 0.784 230 G HN 0.583 nan 8.290 nan 0.000 0.538 231 K N 0.027 120.376 120.400 -0.086 0.000 2.147 231 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 231 K C 2.290 178.866 176.600 -0.040 0.000 1.049 231 K CA 1.023 57.279 56.287 -0.051 0.000 0.936 231 K CB -0.276 32.184 32.500 -0.067 0.000 0.722 231 K HN 0.122 nan 8.250 nan 0.000 0.446 232 V N 1.114 120.997 119.914 -0.052 0.000 2.809 232 V HA -0.110 4.010 4.120 -0.000 0.000 0.256 232 V C 1.721 177.798 176.094 -0.028 0.000 1.080 232 V CA 1.193 63.470 62.300 -0.039 0.000 1.102 232 V CB -0.175 31.620 31.823 -0.046 0.000 0.705 232 V HN 0.335 nan 8.190 nan 0.000 0.475 233 L N -0.441 120.767 121.223 -0.026 0.000 2.217 233 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 233 L C 0.984 177.850 176.870 -0.006 0.000 1.107 233 L CA 0.181 55.011 54.840 -0.015 0.000 0.783 233 L CB -0.320 41.732 42.059 -0.012 0.000 0.919 233 L HN 0.084 nan 8.230 nan 0.000 0.442 234 V N 1.032 120.943 119.914 -0.004 0.000 2.585 234 V HA 0.222 4.342 4.120 -0.000 0.000 0.296 234 V C 1.309 177.404 176.094 0.001 0.000 1.035 234 V CA 1.052 63.355 62.300 0.004 0.000 1.084 234 V CB 0.471 32.299 31.823 0.009 0.000 0.953 234 V HN 0.621 nan 8.190 nan 0.000 0.483 235 G N 3.561 112.364 108.800 0.004 0.000 2.176 235 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 235 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 235 G C 0.335 175.235 174.900 -0.001 0.000 0.979 235 G CA 0.356 45.457 45.100 0.002 0.000 0.641 235 G HN 1.177 nan 8.290 nan 0.000 0.530 236 T N -2.708 111.844 114.554 -0.002 0.000 2.936 236 T HA 0.770 5.120 4.350 -0.000 0.000 0.282 236 T C 1.270 175.968 174.700 -0.003 0.000 1.003 236 T CA 0.399 62.497 62.100 -0.005 0.000 1.005 236 T CB 1.942 70.805 68.868 -0.008 0.000 1.097 236 T HN 1.399 nan 8.240 nan 0.000 0.532 237 A N 0.806 123.623 122.820 -0.005 0.000 2.259 237 A HA 0.437 4.757 4.320 -0.000 0.000 0.208 237 A C 1.287 178.867 177.584 -0.007 0.000 1.201 237 A CA -0.298 51.736 52.037 -0.005 0.000 0.824 237 A CB -1.213 17.784 19.000 -0.006 0.000 0.838 237 A HN 1.114 nan 8.150 nan 0.000 0.485 238 L N 0.269 121.487 121.223 -0.008 0.000 3.597 238 L HA -0.229 4.111 4.340 -0.000 0.000 0.440 238 L C -0.467 176.395 176.870 -0.014 0.000 1.277 238 L CA 0.513 55.346 54.840 -0.011 0.000 0.852 238 L CB -2.104 39.949 42.059 -0.010 0.000 1.708 238 L HN 0.749 nan 8.230 nan 0.000 0.885 239 D N -1.452 118.940 120.400 -0.013 0.000 2.487 239 D HA 0.254 4.894 4.640 -0.000 0.000 0.262 239 D C 0.954 177.244 176.300 -0.015 0.000 1.130 239 D CA -0.714 53.278 54.000 -0.013 0.000 1.038 239 D CB 0.772 41.565 40.800 -0.011 0.000 1.142 239 D HN 0.070 nan 8.370 nan 0.000 0.575 240 K N -0.319 120.072 120.400 -0.015 0.000 2.032 240 K HA -0.104 4.216 4.320 -0.000 0.000 0.209 240 K C -0.920 175.670 176.600 -0.016 0.000 1.048 240 K CA 1.342 57.619 56.287 -0.016 0.000 0.927 240 K CB -1.019 31.473 32.500 -0.014 0.000 0.712 240 K HN 0.268 nan 8.250 nan 0.000 0.441 241 P HA -0.133 nan 4.420 nan 0.000 0.215 241 P C 0.935 178.224 177.300 -0.018 0.000 1.153 241 P CA 1.792 64.883 63.100 -0.015 0.000 0.853 241 P CB -0.078 31.614 31.700 -0.013 0.000 0.788 242 A N -0.376 122.434 122.820 -0.017 0.000 1.898 242 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 242 A C 2.190 179.760 177.584 -0.023 0.000 1.181 242 A CA 1.218 53.243 52.037 -0.019 0.000 0.620 242 A CB -1.497 17.492 19.000 -0.017 0.000 0.819 242 A HN 0.048 nan 8.150 nan 0.000 0.442 243 L N 0.102 121.311 121.223 -0.023 0.000 2.093 243 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 243 L C 1.872 178.725 176.870 -0.029 0.000 1.085 243 L CA 1.926 56.750 54.840 -0.027 0.000 0.755 243 L CB -1.490 40.553 42.059 -0.026 0.000 0.904 243 L HN 0.371 nan 8.230 nan 0.000 0.435 244 D N 0.057 120.442 120.400 -0.026 0.000 2.144 244 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 244 D C 2.188 178.470 176.300 -0.029 0.000 0.984 244 D CA 1.036 55.021 54.000 -0.026 0.000 0.834 244 D CB 0.065 40.853 40.800 -0.021 0.000 0.955 244 D HN 0.297 nan 8.370 nan 0.000 0.465 245 K N 0.492 120.875 120.400 -0.029 0.000 2.057 245 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 245 K C 2.123 178.698 176.600 -0.041 0.000 1.049 245 K CA 1.111 57.378 56.287 -0.033 0.000 0.931 245 K CB -0.053 32.429 32.500 -0.030 0.000 0.714 245 K HN 0.031 nan 8.250 nan 0.000 0.440 246 A N 0.994 123.788 122.820 -0.043 0.000 1.930 246 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 246 A C 2.351 179.902 177.584 -0.055 0.000 1.175 246 A CA 1.148 53.153 52.037 -0.053 0.000 0.627 246 A CB -0.544 18.427 19.000 -0.047 0.000 0.815 246 A HN 0.058 nan 8.150 nan 0.000 0.443 247 V N -0.040 119.846 119.914 -0.047 0.000 2.343 247 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 247 V C 3.062 179.128 176.094 -0.047 0.000 1.051 247 V CA 1.970 64.242 62.300 -0.048 0.000 1.036 247 V CB -1.211 30.587 31.823 -0.042 0.000 0.654 247 V HN 0.617 nan 8.190 nan 0.000 0.451 248 A N -0.287 122.508 122.820 -0.042 0.000 1.877 248 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 248 A C 2.183 179.738 177.584 -0.047 0.000 1.186 248 A CA 1.878 53.891 52.037 -0.040 0.000 0.620 248 A CB -0.575 18.404 19.000 -0.034 0.000 0.822 248 A HN 0.506 nan 8.150 nan 0.000 0.443 249 L N -0.991 120.199 121.223 -0.056 0.000 2.201 249 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 249 L C 2.962 179.786 176.870 -0.077 0.000 1.105 249 L CA 0.741 55.540 54.840 -0.067 0.000 0.775 249 L CB -0.405 41.607 42.059 -0.079 0.000 0.913 249 L HN 0.463 nan 8.230 nan 0.000 0.440 250 A N -0.019 122.757 122.820 -0.075 0.000 1.855 250 A HA -0.158 4.162 4.320 -0.000 0.000 0.213 250 A C 2.155 179.702 177.584 -0.061 0.000 1.195 250 A CA 1.107 53.099 52.037 -0.076 0.000 0.610 250 A CB -0.337 18.618 19.000 -0.075 0.000 0.837 250 A HN 0.358 nan 8.150 nan 0.000 0.444 251 E N -0.026 120.141 120.200 -0.055 0.000 2.085 251 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 251 E C 2.219 178.794 176.600 -0.040 0.000 0.994 251 E CA 1.026 57.398 56.400 -0.047 0.000 0.801 251 E CB -0.316 29.359 29.700 -0.042 0.000 0.743 251 E HN 0.606 nan 8.360 nan 0.000 0.453 252 A N 1.528 124.324 122.820 -0.041 0.000 1.978 252 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 252 A C 2.207 179.771 177.584 -0.033 0.000 1.170 252 A CA 1.459 53.475 52.037 -0.035 0.000 0.636 252 A CB -0.825 18.153 19.000 -0.037 0.000 0.810 252 A HN 0.447 nan 8.150 nan 0.000 0.448 253 I N -2.221 118.325 120.570 -0.039 0.000 3.728 253 I HA 0.106 4.276 4.170 -0.000 0.000 0.307 253 I C 0.933 177.036 176.117 -0.023 0.000 1.276 253 I CA 0.452 61.733 61.300 -0.032 0.000 1.285 253 I CB -0.709 37.266 38.000 -0.042 0.000 1.038 253 I HN 0.195 nan 8.210 nan 0.000 0.445 254 T N 0.095 114.633 114.554 -0.027 0.000 2.868 254 T HA 0.647 4.997 4.350 -0.000 0.000 0.292 254 T C 0.174 174.866 174.700 -0.014 0.000 1.028 254 T CA -0.076 62.011 62.100 -0.022 0.000 1.059 254 T CB 1.786 70.635 68.868 -0.032 0.000 0.991 254 T HN 0.391 nan 8.240 nan 0.000 0.531 255 A N 2.371 125.186 122.820 -0.009 0.000 3.399 255 A HA 0.581 4.901 4.320 -0.000 0.000 0.262 255 A C -3.042 174.541 177.584 -0.000 0.000 1.145 255 A CA -1.211 50.824 52.037 -0.003 0.000 0.916 255 A CB 0.154 19.154 19.000 0.001 0.000 1.360 255 A HN 0.645 nan 8.150 nan 0.000 0.628 256 P HA 0.476 nan 4.420 nan 0.000 0.274 256 P C 0.341 177.648 177.300 0.012 0.000 1.246 256 P CA -0.135 62.966 63.100 0.002 0.000 0.795 256 P CB 0.896 32.594 31.700 -0.002 0.000 1.006 257 A N 1.260 124.089 122.820 0.014 0.000 2.371 257 A HA 0.382 4.702 4.320 -0.000 0.000 0.257 257 A C 0.091 177.695 177.584 0.033 0.000 1.089 257 A CA 0.076 52.125 52.037 0.021 0.000 0.794 257 A CB -0.235 18.776 19.000 0.017 0.000 1.029 257 A HN 0.428 nan 8.150 nan 0.000 0.488 258 S N 1.516 117.237 115.700 0.035 0.000 2.410 258 S HA 0.490 4.960 4.470 -0.000 0.000 0.304 258 S C -0.516 174.109 174.600 0.042 0.000 1.095 258 S CA -0.440 57.787 58.200 0.044 0.000 1.089 258 S CB 0.368 63.590 63.200 0.037 0.000 0.968 258 S HN 0.861 nan 8.310 nan 0.000 0.480 259 D N 1.180 121.611 120.400 0.051 0.000 3.009 259 D HA 0.387 5.027 4.640 -0.000 0.000 0.318 259 D C 1.304 177.635 176.300 0.052 0.000 1.273 259 D CA -0.532 53.496 54.000 0.047 0.000 1.001 259 D CB -0.340 40.488 40.800 0.046 0.000 1.411 259 D HN 0.303 nan 8.370 nan 0.000 0.577 260 G N -0.901 107.931 108.800 0.053 0.000 2.498 260 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 260 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 260 G C 1.161 176.099 174.900 0.062 0.000 1.119 260 G CA 0.405 45.535 45.100 0.050 0.000 0.766 260 G HN 0.360 nan 8.290 nan 0.000 0.552 261 R N -0.195 120.356 120.500 0.086 0.000 2.299 261 R HA 0.352 4.692 4.340 -0.000 0.000 0.197 261 R C 1.087 177.491 176.300 0.172 0.000 0.971 261 R CA 0.440 56.613 56.100 0.121 0.000 1.030 261 R CB 0.091 30.467 30.300 0.126 0.000 0.932 261 R HN 0.399 nan 8.270 nan 0.000 0.477 262 G N 0.921 109.796 108.800 0.125 0.000 2.381 262 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.672 262 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.672 262 G C -3.086 171.897 174.900 0.139 0.000 1.324 262 G CA -1.251 43.927 45.100 0.131 0.000 0.975 262 G HN -0.156 nan 8.290 nan 0.000 0.593 263 P HA 0.476 nan 4.420 nan 0.000 0.276 263 P C 1.110 178.479 177.300 0.116 0.000 1.252 263 P CA 0.619 63.775 63.100 0.094 0.000 0.802 263 P CB 1.243 32.982 31.700 0.065 0.000 1.035 264 A N 2.151 125.014 122.820 0.071 0.000 1.917 264 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 264 A C 1.963 179.577 177.584 0.050 0.000 1.182 264 A CA 1.979 54.046 52.037 0.050 0.000 0.633 264 A CB -1.312 17.707 19.000 0.031 0.000 0.819 264 A HN 0.708 nan 8.150 nan 0.000 0.448 265 E N -0.953 119.286 120.200 0.065 0.000 2.110 265 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 265 E C 1.937 178.593 176.600 0.094 0.000 0.988 265 E CA 1.713 58.150 56.400 0.062 0.000 0.804 265 E CB -0.852 28.882 29.700 0.057 0.000 0.745 265 E HN 0.724 nan 8.360 nan 0.000 0.458 266 Y N 2.454 122.753 120.300 -0.001 0.000 2.163 266 Y HA -0.055 4.495 4.550 -0.000 0.000 0.288 266 Y C 2.382 178.280 175.900 -0.003 0.000 1.136 266 Y CA 1.887 59.986 58.100 -0.002 0.000 1.147 266 Y CB -0.235 38.226 38.460 0.001 0.000 0.987 266 Y HN -0.118 nan 8.280 nan 0.000 0.509 267 R N -0.815 119.615 120.500 -0.116 0.000 2.120 267 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 267 R C 2.173 178.369 176.300 -0.174 0.000 1.123 267 R CA 1.669 57.633 56.100 -0.227 0.000 0.975 267 R CB -0.598 29.663 30.300 -0.064 0.000 0.866 267 R HN 0.299 nan 8.270 nan 0.000 0.446 268 T N 1.167 115.665 114.554 -0.094 0.000 2.708 268 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 268 T C 1.675 176.318 174.700 -0.095 0.000 1.037 268 T CA 1.122 63.177 62.100 -0.074 0.000 1.146 268 T CB 0.008 68.854 68.868 -0.036 0.000 0.865 268 T HN 0.084 nan 8.240 nan 0.000 0.435 269 K N 0.872 121.212 120.400 -0.099 0.000 2.097 269 K HA 0.104 4.424 4.320 -0.000 0.000 0.206 269 K C 2.154 178.662 176.600 -0.152 0.000 1.049 269 K CA 0.881 57.112 56.287 -0.094 0.000 0.933 269 K CB -0.367 32.110 32.500 -0.038 0.000 0.717 269 K HN 0.336 nan 8.250 nan 0.000 0.442 270 M N 0.202 119.635 119.600 -0.280 0.000 2.254 270 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 270 M C 2.230 178.417 176.300 -0.188 0.000 1.066 270 M CA 0.962 56.086 55.300 -0.293 0.000 1.123 270 M CB -1.165 31.136 32.600 -0.498 0.000 1.388 270 M HN 0.053 nan 8.290 nan 0.000 0.425 271 A N 0.599 123.324 122.820 -0.160 0.000 1.883 271 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 271 A C 2.449 179.972 177.584 -0.103 0.000 1.186 271 A CA 2.154 54.120 52.037 -0.118 0.000 0.624 271 A CB -1.490 17.454 19.000 -0.095 0.000 0.822 271 A HN 0.497 nan 8.150 nan 0.000 0.444 272 G N -0.791 107.953 108.800 -0.093 0.000 2.418 272 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 272 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 272 G C 1.506 176.362 174.900 -0.072 0.000 1.158 272 G CA 1.264 46.320 45.100 -0.075 0.000 0.771 272 G HN 0.343 nan 8.290 nan 0.000 0.545 273 V N 1.202 121.068 119.914 -0.080 0.000 2.358 273 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 273 V C 2.952 179.002 176.094 -0.074 0.000 1.047 273 V CA 1.618 63.878 62.300 -0.068 0.000 1.035 273 V CB -0.348 31.437 31.823 -0.063 0.000 0.658 273 V HN 0.245 nan 8.190 nan 0.000 0.452 274 M N -0.658 118.885 119.600 -0.095 0.000 2.108 274 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 274 M C 2.233 178.472 176.300 -0.101 0.000 1.066 274 M CA 1.722 56.958 55.300 -0.106 0.000 1.107 274 M CB -1.403 31.115 32.600 -0.137 0.000 1.356 274 M HN 0.390 nan 8.290 nan 0.000 0.406 275 L N 0.600 121.767 121.223 -0.093 0.000 1.989 275 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 275 L C 2.511 179.344 176.870 -0.062 0.000 1.071 275 L CA 1.956 56.749 54.840 -0.078 0.000 0.749 275 L CB -0.709 41.308 42.059 -0.070 0.000 0.890 275 L HN 0.213 nan 8.230 nan 0.000 0.431 276 R N -0.765 119.702 120.500 -0.056 0.000 2.083 276 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 276 R C 2.383 178.656 176.300 -0.046 0.000 1.137 276 R CA 1.999 58.071 56.100 -0.046 0.000 0.951 276 R CB -0.361 29.915 30.300 -0.041 0.000 0.851 276 R HN 0.426 nan 8.270 nan 0.000 0.434 277 R N -0.080 120.389 120.500 -0.051 0.000 2.092 277 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 277 R C 2.318 178.585 176.300 -0.055 0.000 1.119 277 R CA 1.238 57.308 56.100 -0.050 0.000 0.970 277 R CB -0.271 29.999 30.300 -0.049 0.000 0.864 277 R HN 0.211 nan 8.270 nan 0.000 0.440 278 A N 0.658 123.440 122.820 -0.063 0.000 1.898 278 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 278 A C 2.329 179.884 177.584 -0.048 0.000 1.181 278 A CA 1.235 53.236 52.037 -0.059 0.000 0.620 278 A CB -0.487 18.471 19.000 -0.070 0.000 0.819 278 A HN 0.103 nan 8.150 nan 0.000 0.442 279 V N 0.367 120.256 119.914 -0.041 0.000 2.343 279 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 279 V C 2.441 178.511 176.094 -0.039 0.000 1.051 279 V CA 2.273 64.554 62.300 -0.031 0.000 1.036 279 V CB -0.865 30.942 31.823 -0.026 0.000 0.654 279 V HN 0.612 nan 8.190 nan 0.000 0.451 280 E N -0.122 120.052 120.200 -0.044 0.000 2.051 280 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 280 E C 2.496 179.059 176.600 -0.062 0.000 0.991 280 E CA 1.223 57.596 56.400 -0.046 0.000 0.799 280 E CB -0.197 29.478 29.700 -0.041 0.000 0.748 280 E HN 0.543 nan 8.360 nan 0.000 0.449 281 R N 0.282 120.737 120.500 -0.075 0.000 2.092 281 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 281 R C 2.377 178.583 176.300 -0.155 0.000 1.119 281 R CA 0.948 56.982 56.100 -0.110 0.000 0.970 281 R CB -0.240 29.991 30.300 -0.114 0.000 0.864 281 R HN 0.089 nan 8.270 nan 0.000 0.440 282 A N 1.621 124.363 122.820 -0.131 0.000 1.902 282 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 282 A C 2.079 179.608 177.584 -0.092 0.000 1.181 282 A CA 1.446 53.403 52.037 -0.134 0.000 0.623 282 A CB -0.363 18.613 19.000 -0.041 0.000 0.818 282 A HN 0.219 nan 8.150 nan 0.000 0.443 283 K N -0.233 120.131 120.400 -0.060 0.000 2.032 283 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 283 K C 2.126 178.695 176.600 -0.052 0.000 1.048 283 K CA 1.364 57.626 56.287 -0.040 0.000 0.927 283 K CB -0.349 32.132 32.500 -0.032 0.000 0.712 283 K HN 0.361 nan 8.250 nan 0.000 0.441 284 A N 1.171 123.949 122.820 -0.069 0.000 1.933 284 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 284 A C 2.071 179.604 177.584 -0.084 0.000 1.175 284 A CA 1.378 53.374 52.037 -0.069 0.000 0.628 284 A CB -0.380 18.577 19.000 -0.071 0.000 0.814 284 A HN 0.335 nan 8.150 nan 0.000 0.444 285 R N -0.253 120.167 120.500 -0.133 0.000 2.115 285 R HA 0.164 4.504 4.340 -0.000 0.000 0.226 285 R C 1.442 177.690 176.300 -0.086 0.000 1.100 285 R CA 0.459 56.466 56.100 -0.154 0.000 0.980 285 R CB -0.456 29.637 30.300 -0.345 0.000 0.875 285 R HN 0.521 nan 8.270 nan 0.000 0.445 286 A N 0.000 122.783 122.820 -0.062 0.000 2.254 286 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 286 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 286 A CB 0.000 19.003 19.000 0.005 0.000 0.831 286 A HN 0.000 nan 8.150 nan 0.000 0.486