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 3i69_1_F DATA FIRST_RESID 4 DATA SEQUENCE KPKLHYFNGR GRMESTRWLL AAAGVEFEEK FIKSAEDLDK LRNDGYLMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIASKYNLYG KDIKERALID MYIEGIADLG DATA SEQUENCE EMIIMLPFCP PEEKDAKLAL IKEKIKNRYF PAFEKVLKSH GQDYLVGNKL DATA SEQUENCE SRADIHLVEL LYYVEELDSS LISSFPLLKA LKTRISNLPT VKKFLQPGSP DATA SEQUENCE RKPPPDEIYV RTVYNI 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.630 176.600 0.049 0.000 0.988 4 K CA 0.000 56.315 56.287 0.047 0.000 0.838 4 K CB 0.000 32.511 32.500 0.019 0.000 1.064 5 P HA -0.074 nan 4.420 nan 0.000 0.263 5 P C -1.021 176.295 177.300 0.028 0.000 1.175 5 P CA 0.242 63.374 63.100 0.052 0.000 0.761 5 P CB 0.469 32.208 31.700 0.065 0.000 0.794 6 K N 3.352 123.720 120.400 -0.053 0.000 2.389 6 K HA 0.334 4.654 4.320 -0.001 0.000 0.261 6 K C -1.159 175.272 176.600 -0.281 0.000 1.014 6 K CA -0.649 55.539 56.287 -0.165 0.000 0.920 6 K CB 0.246 32.620 32.500 -0.209 0.000 1.149 6 K HN 0.199 nan 8.250 nan 0.000 0.444 7 L N 5.800 126.872 121.223 -0.252 0.000 2.268 7 L HA 0.215 4.555 4.340 -0.001 0.000 0.289 7 L C -0.139 176.566 176.870 -0.275 0.000 1.064 7 L CA -0.093 54.615 54.840 -0.221 0.000 0.824 7 L CB 0.534 42.474 42.059 -0.197 0.000 1.202 7 L HN 0.543 nan 8.230 nan 0.000 0.433 8 H N 4.604 123.648 119.070 -0.045 0.000 2.652 8 H HA 0.385 4.941 4.556 -0.001 0.000 0.298 8 H C -0.944 174.416 175.328 0.052 0.000 1.076 8 H CA -0.076 55.956 56.048 -0.026 0.000 1.360 8 H CB 1.084 30.827 29.762 -0.030 0.000 1.421 8 H HN 0.527 nan 8.280 nan 0.000 0.464 9 Y N 1.880 122.151 120.300 -0.049 0.000 2.895 9 Y HA 0.177 4.726 4.550 -0.001 0.000 0.339 9 Y C -1.274 174.591 175.900 -0.059 0.000 1.363 9 Y CA -1.373 56.609 58.100 -0.198 0.000 1.085 9 Y CB 0.803 39.228 38.460 -0.057 0.000 1.500 9 Y HN 0.356 nan 8.280 nan 0.000 0.442 10 F N 1.493 121.298 119.950 -0.242 0.000 2.444 10 F HA 0.184 4.711 4.527 -0.001 0.000 0.331 10 F C 0.881 176.925 175.800 0.406 0.000 1.167 10 F CA -0.285 57.746 58.000 0.051 0.000 1.262 10 F CB 0.258 39.175 39.000 -0.139 0.000 1.196 10 F HN 0.400 nan 8.300 nan 0.000 0.583 11 N N 1.103 120.036 118.700 0.388 0.000 2.895 11 N HA 0.394 5.133 4.740 -0.001 0.000 0.277 11 N C -0.362 175.196 175.510 0.080 0.000 1.185 11 N CA 0.186 53.189 53.050 -0.077 0.000 1.106 11 N CB -0.366 37.763 38.487 -0.597 0.000 1.422 11 N HN 0.817 nan 8.380 nan 0.000 0.521 12 G N 0.934 109.825 108.800 0.152 0.000 2.428 12 G HA2 0.147 4.107 3.960 -0.001 0.000 0.304 12 G HA3 0.147 4.107 3.960 -0.001 0.000 0.304 12 G C 0.223 175.174 174.900 0.084 0.000 1.303 12 G CA -0.669 44.288 45.100 -0.237 0.000 0.825 12 G HN 0.291 nan 8.290 nan 0.000 0.484 13 R N -0.372 120.122 120.500 -0.010 0.000 2.065 13 R HA 0.256 4.595 4.340 -0.001 0.000 0.224 13 R C 2.235 178.669 176.300 0.222 0.000 1.161 13 R CA 1.561 57.742 56.100 0.136 0.000 0.923 13 R CB -0.987 29.385 30.300 0.120 0.000 0.822 13 R HN 1.305 nan 8.270 nan 0.000 0.437 14 G N 0.867 109.850 108.800 0.305 0.000 2.660 14 G HA2 -0.407 3.552 3.960 -0.001 0.000 0.338 14 G HA3 -0.407 3.552 3.960 -0.001 0.000 0.338 14 G C 0.474 175.438 174.900 0.106 0.000 1.336 14 G CA 1.032 46.353 45.100 0.368 0.000 0.990 14 G HN 0.449 nan 8.290 nan 0.000 0.537 15 R N -0.663 119.837 120.500 -0.000 0.000 2.317 15 R HA 0.295 4.634 4.340 -0.001 0.000 0.208 15 R C 2.216 178.289 176.300 -0.380 0.000 0.914 15 R CA 0.822 56.828 56.100 -0.157 0.000 1.060 15 R CB 0.017 30.290 30.300 -0.045 0.000 1.015 15 R HN 0.374 nan 8.270 nan 0.000 0.498 16 M N 0.356 119.565 119.600 -0.652 0.000 2.465 16 M HA 0.083 4.562 4.480 -0.001 0.000 0.249 16 M C 1.600 177.792 176.300 -0.180 0.000 1.130 16 M CA 1.175 56.159 55.300 -0.526 0.000 1.067 16 M CB 0.431 32.574 32.600 -0.761 0.000 1.394 16 M HN -0.171 nan 8.290 nan 0.000 0.483 17 E N -0.145 120.023 120.200 -0.054 0.000 2.072 17 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 17 E C 1.859 178.590 176.600 0.219 0.000 0.985 17 E CA 1.910 58.395 56.400 0.142 0.000 0.801 17 E CB -0.170 29.648 29.700 0.196 0.000 0.750 17 E HN 0.611 nan 8.360 nan 0.000 0.452 18 S N -1.492 114.256 115.700 0.080 0.000 2.428 18 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 18 S C 2.125 176.777 174.600 0.088 0.000 1.014 18 S CA 1.267 59.519 58.200 0.087 0.000 0.957 18 S CB -0.573 62.587 63.200 -0.068 0.000 0.784 18 S HN 0.178 nan 8.310 nan 0.000 0.499 19 T N 2.358 116.900 114.554 -0.019 0.000 2.708 19 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 19 T C 2.007 176.608 174.700 -0.166 0.000 1.037 19 T CA 1.417 63.462 62.100 -0.093 0.000 1.146 19 T CB -0.220 68.550 68.868 -0.163 0.000 0.865 19 T HN 0.483 nan 8.240 nan 0.000 0.435 20 R N -0.337 120.076 120.500 -0.145 0.000 2.088 20 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 20 R C 2.277 178.400 176.300 -0.294 0.000 1.136 20 R CA 1.931 57.915 56.100 -0.193 0.000 0.926 20 R CB -0.618 29.777 30.300 0.158 0.000 0.837 20 R HN 0.403 nan 8.270 nan 0.000 0.429 21 W N 0.875 121.982 121.300 -0.322 0.000 2.274 21 W HA -0.264 4.395 4.660 -0.001 0.000 0.314 21 W C 2.166 178.430 176.519 -0.426 0.000 1.254 21 W CA 1.174 58.219 57.345 -0.500 0.000 1.265 21 W CB -0.558 28.841 29.460 -0.102 0.000 1.141 21 W HN 0.169 nan 8.180 nan 0.000 0.505 22 L N -0.531 120.681 121.223 -0.018 0.000 2.095 22 L HA -0.037 4.302 4.340 -0.001 0.000 0.204 22 L C 2.070 178.830 176.870 -0.182 0.000 1.080 22 L CA 1.705 56.495 54.840 -0.082 0.000 0.759 22 L CB -1.082 40.972 42.059 -0.008 0.000 0.914 22 L HN -0.018 nan 8.230 nan 0.000 0.439 23 L N -0.568 120.526 121.223 -0.215 0.000 1.976 23 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 23 L C 2.707 179.442 176.870 -0.224 0.000 1.071 23 L CA 1.411 56.115 54.840 -0.226 0.000 0.746 23 L CB -1.004 40.925 42.059 -0.217 0.000 0.890 23 L HN 0.334 nan 8.230 nan 0.000 0.432 24 A N 0.034 122.700 122.820 -0.256 0.000 1.903 24 A HA -0.305 4.014 4.320 -0.001 0.000 0.219 24 A C 2.493 179.889 177.584 -0.314 0.000 1.191 24 A CA 2.271 54.103 52.037 -0.341 0.000 0.638 24 A CB -0.991 17.471 19.000 -0.896 0.000 0.823 24 A HN 0.468 nan 8.150 nan 0.000 0.451 25 A N -0.408 122.219 122.820 -0.321 0.000 1.908 25 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 25 A C 2.369 179.845 177.584 -0.179 0.000 1.181 25 A CA 2.085 54.009 52.037 -0.188 0.000 0.627 25 A CB -0.942 17.990 19.000 -0.114 0.000 0.818 25 A HN 1.255 nan 8.150 nan 0.000 0.445 26 A N -1.769 120.902 122.820 -0.249 0.000 2.239 26 A HA 0.383 4.703 4.320 -0.001 0.000 0.209 26 A C 1.772 179.146 177.584 -0.349 0.000 1.171 26 A CA 1.266 53.101 52.037 -0.337 0.000 0.768 26 A CB -1.091 17.555 19.000 -0.590 0.000 0.790 26 A HN 1.987 nan 8.150 nan 0.000 0.478 27 G N -1.730 106.924 108.800 -0.243 0.000 2.137 27 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.237 27 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.237 27 G C -0.004 174.797 174.900 -0.166 0.000 1.002 27 G CA 0.131 45.131 45.100 -0.167 0.000 0.702 27 G HN 0.853 nan 8.290 nan 0.000 0.515 28 V N 0.503 120.294 119.914 -0.204 0.000 2.435 28 V HA 0.495 4.614 4.120 -0.001 0.000 0.290 28 V C 0.677 176.776 176.094 0.009 0.000 1.030 28 V CA -0.784 61.447 62.300 -0.116 0.000 0.881 28 V CB 1.726 33.437 31.823 -0.187 0.000 0.983 28 V HN 0.408 nan 8.190 nan 0.000 0.445 29 E N 3.402 123.598 120.200 -0.007 0.000 2.351 29 E HA 0.694 5.044 4.350 -0.001 0.000 0.255 29 E C -1.177 175.459 176.600 0.060 0.000 1.188 29 E CA -0.285 56.066 56.400 -0.083 0.000 0.940 29 E CB 1.426 31.048 29.700 -0.130 0.000 1.094 29 E HN 0.607 nan 8.360 nan 0.000 0.474 30 F N -2.163 117.755 119.950 -0.053 0.000 2.688 30 F HA 0.365 4.891 4.527 -0.001 0.000 0.308 30 F C -0.968 174.785 175.800 -0.079 0.000 1.117 30 F CA -1.119 56.843 58.000 -0.063 0.000 0.976 30 F CB 0.698 39.658 39.000 -0.067 0.000 1.291 30 F HN 0.185 nan 8.300 nan 0.000 0.439 31 E N 1.972 122.223 120.200 0.086 0.000 2.313 31 E HA 0.252 4.602 4.350 -0.001 0.000 0.276 31 E C -0.971 175.617 176.600 -0.020 0.000 1.031 31 E CA -0.579 55.806 56.400 -0.024 0.000 0.857 31 E CB 1.229 30.887 29.700 -0.070 0.000 1.040 31 E HN 0.581 nan 8.360 nan 0.000 0.408 32 E N 2.919 123.037 120.200 -0.137 0.000 2.113 32 E HA 0.168 4.517 4.350 -0.001 0.000 0.273 32 E C -0.635 175.579 176.600 -0.643 0.000 0.924 32 E CA -0.445 55.728 56.400 -0.378 0.000 0.764 32 E CB 1.572 31.007 29.700 -0.442 0.000 1.104 32 E HN 0.143 nan 8.360 nan 0.000 0.406 33 K N 4.283 124.350 120.400 -0.555 0.000 2.334 33 K HA 0.251 4.571 4.320 -0.001 0.000 0.265 33 K C -1.109 175.329 176.600 -0.269 0.000 1.039 33 K CA -0.526 55.536 56.287 -0.374 0.000 0.920 33 K CB 0.405 32.774 32.500 -0.218 0.000 1.160 33 K HN 0.254 nan 8.250 nan 0.000 0.451 34 F N 4.244 124.244 119.950 0.083 0.000 2.396 34 F HA 0.305 4.832 4.527 -0.001 0.000 0.343 34 F C 0.783 176.645 175.800 0.103 0.000 1.104 34 F CA -0.754 57.308 58.000 0.104 0.000 1.161 34 F CB 0.691 39.764 39.000 0.121 0.000 1.146 34 F HN 0.288 nan 8.300 nan 0.000 0.522 35 I N 5.154 125.905 120.570 0.301 0.000 2.278 35 I HA 0.115 4.284 4.170 -0.001 0.000 0.296 35 I C 1.086 177.371 176.117 0.279 0.000 1.121 35 I CA -0.184 61.249 61.300 0.222 0.000 1.267 35 I CB 0.515 38.578 38.000 0.105 0.000 1.447 35 I HN 0.584 nan 8.210 nan 0.000 0.509 36 K N 3.212 123.739 120.400 0.212 0.000 2.211 36 K HA 0.092 4.411 4.320 -0.001 0.000 0.201 36 K C 0.759 177.428 176.600 0.115 0.000 1.052 36 K CA 0.547 56.929 56.287 0.158 0.000 0.973 36 K CB 0.255 32.832 32.500 0.129 0.000 0.766 36 K HN 0.666 nan 8.250 nan 0.000 0.466 37 S N -1.594 114.172 115.700 0.112 0.000 2.704 37 S HA 0.599 5.068 4.470 -0.001 0.000 0.296 37 S C 0.871 175.518 174.600 0.079 0.000 1.138 37 S CA -0.364 57.883 58.200 0.078 0.000 0.875 37 S CB 1.759 64.997 63.200 0.064 0.000 1.151 37 S HN 0.023 nan 8.310 nan 0.000 0.500 38 A N 0.492 123.346 122.820 0.057 0.000 1.933 38 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 38 A C 1.805 179.419 177.584 0.051 0.000 1.175 38 A CA 1.809 53.877 52.037 0.052 0.000 0.628 38 A CB -1.099 17.924 19.000 0.037 0.000 0.814 38 A HN 0.832 nan 8.150 nan 0.000 0.444 39 E N 0.490 120.718 120.200 0.047 0.000 2.107 39 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 39 E C 1.539 178.167 176.600 0.046 0.000 0.982 39 E CA 1.097 57.521 56.400 0.040 0.000 0.809 39 E CB -0.228 29.493 29.700 0.036 0.000 0.756 39 E HN 0.535 nan 8.360 nan 0.000 0.459 40 D N 0.126 120.564 120.400 0.063 0.000 2.116 40 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 40 D C 1.888 178.226 176.300 0.062 0.000 0.998 40 D CA 0.801 54.845 54.000 0.073 0.000 0.836 40 D CB -0.207 40.654 40.800 0.102 0.000 0.951 40 D HN 0.099 nan 8.370 nan 0.000 0.449 41 L N 1.392 122.657 121.223 0.069 0.000 2.027 41 L HA -0.141 4.198 4.340 -0.001 0.000 0.206 41 L C 1.445 178.335 176.870 0.033 0.000 1.074 41 L CA 1.822 56.697 54.840 0.060 0.000 0.745 41 L CB -0.596 41.517 42.059 0.089 0.000 0.898 41 L HN -0.132 nan 8.230 nan 0.000 0.433 42 D N -0.692 119.726 120.400 0.030 0.000 2.178 42 D HA -0.191 4.448 4.640 -0.001 0.000 0.201 42 D C 2.121 178.419 176.300 -0.003 0.000 0.980 42 D CA 0.872 54.880 54.000 0.012 0.000 0.842 42 D CB 0.022 40.830 40.800 0.013 0.000 0.948 42 D HN 0.183 nan 8.370 nan 0.000 0.472 43 K N 0.688 121.092 120.400 0.007 0.000 2.026 43 K HA -0.019 4.301 4.320 -0.001 0.000 0.208 43 K C 2.192 178.779 176.600 -0.021 0.000 1.048 43 K CA 0.548 56.834 56.287 -0.001 0.000 0.929 43 K CB -0.554 31.960 32.500 0.023 0.000 0.713 43 K HN 0.061 nan 8.250 nan 0.000 0.439 44 L N 0.147 121.367 121.223 -0.005 0.000 2.012 44 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 44 L C 2.447 179.282 176.870 -0.058 0.000 1.073 44 L CA 1.595 56.424 54.840 -0.018 0.000 0.748 44 L CB -0.250 41.795 42.059 -0.025 0.000 0.891 44 L HN 0.160 nan 8.230 nan 0.000 0.431 45 R N -0.515 119.960 120.500 -0.042 0.000 2.080 45 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 45 R C 2.119 178.362 176.300 -0.096 0.000 1.137 45 R CA 1.895 57.963 56.100 -0.053 0.000 0.943 45 R CB -0.504 29.783 30.300 -0.022 0.000 0.846 45 R HN 0.309 nan 8.270 nan 0.000 0.431 46 N N 0.711 119.357 118.700 -0.088 0.000 2.060 46 N HA -0.163 4.576 4.740 -0.001 0.000 0.195 46 N C 0.800 176.195 175.510 -0.190 0.000 1.028 46 N CA 1.582 54.567 53.050 -0.108 0.000 0.861 46 N CB -0.305 38.135 38.487 -0.078 0.000 1.029 46 N HN 0.172 nan 8.380 nan 0.000 0.428 47 D N -0.485 119.747 120.400 -0.281 0.000 2.371 47 D HA 0.079 4.718 4.640 -0.001 0.000 0.234 47 D C 0.910 176.725 176.300 -0.808 0.000 1.049 47 D CA 0.695 54.356 54.000 -0.565 0.000 0.907 47 D CB -0.629 39.755 40.800 -0.693 0.000 0.891 47 D HN 0.376 nan 8.370 nan 0.000 0.531 48 G N 0.727 109.273 108.800 -0.424 0.000 2.225 48 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.267 48 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.267 48 G C 0.523 175.308 174.900 -0.191 0.000 1.024 48 G CA 0.225 45.157 45.100 -0.279 0.000 0.784 48 G HN 0.333 nan 8.290 nan 0.000 0.507 49 Y N -0.893 119.347 120.300 -0.101 0.000 2.500 49 Y HA 0.395 4.945 4.550 -0.001 0.000 0.270 49 Y C 1.695 177.520 175.900 -0.126 0.000 1.134 49 Y CA -0.241 57.786 58.100 -0.121 0.000 1.293 49 Y CB 0.361 38.724 38.460 -0.162 0.000 1.063 49 Y HN 0.323 nan 8.280 nan 0.000 0.534 50 L N 0.336 121.566 121.223 0.012 0.000 2.313 50 L HA 0.265 4.605 4.340 -0.001 0.000 0.273 50 L C 1.454 178.264 176.870 -0.100 0.000 1.028 50 L CA -0.182 54.643 54.840 -0.025 0.000 0.871 50 L CB 1.157 43.215 42.059 -0.001 0.000 1.242 50 L HN 0.100 nan 8.230 nan 0.000 0.434 51 M N 2.491 121.963 119.600 -0.213 0.000 2.089 51 M HA -0.200 4.280 4.480 -0.001 0.000 0.257 51 M C 0.372 176.328 176.300 -0.574 0.000 1.071 51 M CA 2.357 57.371 55.300 -0.478 0.000 1.096 51 M CB 0.103 32.242 32.600 -0.769 0.000 1.330 51 M HN 0.452 nan 8.290 nan 0.000 0.403 52 F N 0.839 120.793 119.950 0.007 0.000 2.837 52 F HA 0.304 4.831 4.527 -0.001 0.000 0.298 52 F C 0.357 176.163 175.800 0.010 0.000 1.161 52 F CA -0.581 57.424 58.000 0.008 0.000 1.353 52 F CB -0.302 38.705 39.000 0.010 0.000 0.951 52 F HN 0.220 nan 8.300 nan 0.000 0.508 53 Q N 0.134 119.989 119.800 0.091 0.000 2.457 53 Q HA -0.263 4.077 4.340 -0.001 0.000 0.283 53 Q C -0.403 175.651 176.000 0.090 0.000 1.234 53 Q CA 0.842 56.685 55.803 0.067 0.000 0.877 53 Q CB -1.827 26.947 28.738 0.061 0.000 1.250 53 Q HN 0.627 nan 8.270 nan 0.000 0.481 54 Q N -0.493 119.372 119.800 0.109 0.000 2.379 54 Q HA 0.636 4.975 4.340 -0.001 0.000 0.278 54 Q C -0.452 175.606 176.000 0.098 0.000 1.068 54 Q CA -0.607 55.264 55.803 0.114 0.000 0.816 54 Q CB 2.775 31.599 28.738 0.142 0.000 1.387 54 Q HN 0.196 nan 8.270 nan 0.000 0.413 55 V N -1.055 118.909 119.914 0.083 0.000 2.713 55 V HA 0.720 4.839 4.120 -0.001 0.000 0.307 55 V C -2.554 173.678 176.094 0.229 0.000 1.052 55 V CA -2.341 60.013 62.300 0.089 0.000 0.967 55 V CB 0.800 32.567 31.823 -0.093 0.000 1.019 55 V HN 0.598 nan 8.190 nan 0.000 0.459 56 P HA 0.334 nan 4.420 nan 0.000 0.271 56 P C -0.645 176.712 177.300 0.095 0.000 1.216 56 P CA -0.117 63.085 63.100 0.170 0.000 0.776 56 P CB 0.411 32.082 31.700 -0.049 0.000 0.881 57 M N 3.120 122.782 119.600 0.103 0.000 2.457 57 M HA 0.462 4.941 4.480 -0.001 0.000 0.300 57 M C -1.839 174.540 176.300 0.131 0.000 1.141 57 M CA -0.897 54.451 55.300 0.080 0.000 0.901 57 M CB 2.350 34.967 32.600 0.029 0.000 1.687 57 M HN 0.041 nan 8.290 nan 0.000 0.449 58 V N 3.670 123.628 119.914 0.073 0.000 2.686 58 V HA 0.427 4.546 4.120 -0.001 0.000 0.306 58 V C -0.705 175.398 176.094 0.016 0.000 1.065 58 V CA -0.895 61.433 62.300 0.048 0.000 0.894 58 V CB 2.299 34.109 31.823 -0.022 0.000 1.004 58 V HN 0.796 nan 8.190 nan 0.000 0.424 59 E N 4.542 124.751 120.200 0.016 0.000 2.200 59 E HA 0.737 5.086 4.350 -0.001 0.000 0.283 59 E C -0.820 175.762 176.600 -0.030 0.000 1.015 59 E CA -0.423 55.957 56.400 -0.034 0.000 0.819 59 E CB 2.732 32.409 29.700 -0.037 0.000 1.081 59 E HN 0.620 nan 8.360 nan 0.000 0.397 60 I N 1.793 122.335 120.570 -0.048 0.000 2.741 60 I HA 0.057 4.226 4.170 -0.001 0.000 0.288 60 I C -1.508 174.588 176.117 -0.034 0.000 1.482 60 I CA -0.447 60.851 61.300 -0.003 0.000 1.050 60 I CB 1.585 39.622 38.000 0.062 0.000 1.388 60 I HN 0.368 nan 8.210 nan 0.000 0.428 61 D N 5.937 126.353 120.400 0.028 0.000 2.686 61 D HA -0.174 4.465 4.640 -0.001 0.000 0.235 61 D C 0.969 177.250 176.300 -0.032 0.000 1.160 61 D CA 1.989 56.007 54.000 0.030 0.000 0.645 61 D CB -1.131 39.747 40.800 0.130 0.000 1.039 61 D HN 1.375 nan 8.370 nan 0.000 0.423 62 G N -1.547 107.229 108.800 -0.041 0.000 2.383 62 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.229 62 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.229 62 G C 0.488 175.340 174.900 -0.079 0.000 1.089 62 G CA 0.422 45.490 45.100 -0.052 0.000 0.640 62 G HN 0.448 nan 8.290 nan 0.000 0.510 63 M N 0.034 119.563 119.600 -0.119 0.000 2.267 63 M HA 0.621 5.100 4.480 -0.001 0.000 0.303 63 M C 0.197 176.420 176.300 -0.128 0.000 1.164 63 M CA 0.011 55.229 55.300 -0.135 0.000 1.060 63 M CB 1.109 33.587 32.600 -0.205 0.000 1.455 63 M HN 0.012 nan 8.290 nan 0.000 0.483 64 K N 1.916 122.250 120.400 -0.110 0.000 2.624 64 K HA 0.458 4.777 4.320 -0.001 0.000 0.200 64 K C -1.449 175.106 176.600 -0.075 0.000 1.036 64 K CA -0.134 56.096 56.287 -0.095 0.000 1.029 64 K CB 0.502 32.945 32.500 -0.094 0.000 1.317 64 K HN 0.518 nan 8.250 nan 0.000 0.555 65 L N 2.794 123.970 121.223 -0.079 0.000 2.416 65 L HA 0.226 4.565 4.340 -0.001 0.000 0.272 65 L C 0.505 177.371 176.870 -0.008 0.000 1.161 65 L CA -0.479 54.330 54.840 -0.052 0.000 0.845 65 L CB 0.357 42.378 42.059 -0.063 0.000 1.119 65 L HN 0.196 nan 8.230 nan 0.000 0.464 66 V N 0.166 120.093 119.914 0.022 0.000 3.166 66 V HA 0.601 4.720 4.120 -0.001 0.000 0.317 66 V C -0.740 175.417 176.094 0.105 0.000 1.136 66 V CA -0.944 61.399 62.300 0.071 0.000 1.035 66 V CB 1.680 33.563 31.823 0.101 0.000 1.110 66 V HN 0.797 nan 8.190 nan 0.000 0.450 67 Q N 0.060 119.930 119.800 0.117 0.000 2.798 67 Q HA -0.139 4.201 4.340 -0.001 0.000 0.167 67 Q C 0.965 176.990 176.000 0.043 0.000 1.478 67 Q CA 0.851 56.708 55.803 0.089 0.000 0.498 67 Q CB -1.592 27.215 28.738 0.116 0.000 0.665 67 Q HN 1.204 nan 8.270 nan 0.000 0.319 68 T N 2.292 116.853 114.554 0.011 0.000 2.602 68 T HA -0.290 4.059 4.350 -0.001 0.000 0.264 68 T C 1.605 176.298 174.700 -0.012 0.000 1.085 68 T CA 2.216 64.301 62.100 -0.025 0.000 1.164 68 T CB -0.051 68.785 68.868 -0.055 0.000 0.860 68 T HN 0.486 nan 8.240 nan 0.000 0.442 69 R N 0.671 121.171 120.500 -0.000 0.000 2.235 69 R HA 0.198 4.537 4.340 -0.001 0.000 0.213 69 R C 2.626 178.964 176.300 0.065 0.000 1.059 69 R CA 0.761 56.871 56.100 0.018 0.000 0.997 69 R CB -0.242 30.069 30.300 0.019 0.000 0.884 69 R HN 0.404 nan 8.270 nan 0.000 0.462 70 A N 1.349 124.211 122.820 0.069 0.000 1.855 70 A HA -0.042 4.277 4.320 -0.001 0.000 0.213 70 A C 2.067 179.718 177.584 0.112 0.000 1.195 70 A CA 0.651 52.745 52.037 0.094 0.000 0.610 70 A CB -0.277 18.770 19.000 0.077 0.000 0.837 70 A HN 0.100 nan 8.150 nan 0.000 0.444 71 I N 0.134 120.748 120.570 0.073 0.000 2.087 71 I HA -0.334 3.835 4.170 -0.001 0.000 0.240 71 I C 2.480 178.665 176.117 0.113 0.000 1.054 71 I CA 1.534 62.880 61.300 0.077 0.000 1.311 71 I CB -0.457 37.554 38.000 0.019 0.000 1.024 71 I HN 0.304 nan 8.210 nan 0.000 0.402 72 L N 0.249 121.510 121.223 0.064 0.000 1.994 72 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 72 L C 2.337 179.260 176.870 0.088 0.000 1.071 72 L CA 1.473 56.345 54.840 0.053 0.000 0.745 72 L CB -0.880 41.175 42.059 -0.008 0.000 0.892 72 L HN 0.336 nan 8.230 nan 0.000 0.431 73 N N -0.711 118.070 118.700 0.135 0.000 2.223 73 N HA -0.231 4.508 4.740 -0.001 0.000 0.185 73 N C 1.642 177.316 175.510 0.273 0.000 1.016 73 N CA 1.144 54.344 53.050 0.250 0.000 0.863 73 N CB -0.397 38.283 38.487 0.321 0.000 0.983 73 N HN 0.343 nan 8.380 nan 0.000 0.429 74 Y N 1.556 121.924 120.300 0.114 0.000 2.109 74 Y HA -0.015 4.535 4.550 -0.001 0.000 0.285 74 Y C 2.141 178.098 175.900 0.095 0.000 1.131 74 Y CA 1.291 59.444 58.100 0.089 0.000 1.121 74 Y CB -0.419 38.073 38.460 0.054 0.000 0.987 74 Y HN -0.063 nan 8.280 nan 0.000 0.495 75 I N 0.233 120.855 120.570 0.086 0.000 2.163 75 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 75 I C 2.672 178.827 176.117 0.064 0.000 1.085 75 I CA 1.302 62.652 61.300 0.083 0.000 1.347 75 I CB -0.991 37.092 38.000 0.138 0.000 1.044 75 I HN 0.325 nan 8.210 nan 0.000 0.408 76 A N -0.159 122.672 122.820 0.019 0.000 1.908 76 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 76 A C 2.522 180.130 177.584 0.041 0.000 1.181 76 A CA 2.454 54.465 52.037 -0.045 0.000 0.627 76 A CB -0.747 18.081 19.000 -0.286 0.000 0.818 76 A HN 0.383 nan 8.150 nan 0.000 0.445 77 S N -1.131 114.632 115.700 0.105 0.000 2.395 77 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 77 S C 2.053 176.585 174.600 -0.113 0.000 1.027 77 S CA 1.418 59.668 58.200 0.084 0.000 0.965 77 S CB -0.244 63.010 63.200 0.090 0.000 0.812 77 S HN 0.635 nan 8.310 nan 0.000 0.482 78 K N -0.303 119.915 120.400 -0.303 0.000 2.044 78 K HA -0.135 4.184 4.320 -0.001 0.000 0.210 78 K C 0.263 176.577 176.600 -0.478 0.000 1.049 78 K CA 1.577 57.558 56.287 -0.511 0.000 0.927 78 K CB -0.195 31.820 32.500 -0.807 0.000 0.713 78 K HN 0.444 nan 8.250 nan 0.000 0.443 79 Y N 0.851 121.076 120.300 -0.124 0.000 2.801 79 Y HA 0.246 4.795 4.550 -0.002 0.000 0.318 79 Y C -0.142 175.714 175.900 -0.072 0.000 1.073 79 Y CA -0.612 57.435 58.100 -0.088 0.000 1.360 79 Y CB 0.278 38.687 38.460 -0.085 0.000 1.220 79 Y HN 0.155 nan 8.280 nan 0.000 0.536 80 N N 0.043 118.756 118.700 0.022 0.000 2.741 80 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 80 N C 0.008 175.526 175.510 0.014 0.000 1.112 80 N CA 0.930 53.987 53.050 0.012 0.000 0.750 80 N CB -1.354 37.133 38.487 -0.001 0.000 1.119 80 N HN 0.490 nan 8.380 nan 0.000 0.561 81 L N -1.122 120.113 121.223 0.020 0.000 2.741 81 L HA 0.170 4.509 4.340 -0.001 0.000 0.237 81 L C 0.756 177.608 176.870 -0.031 0.000 1.178 81 L CA 0.034 54.854 54.840 -0.033 0.000 0.973 81 L CB 0.013 42.026 42.059 -0.077 0.000 1.255 81 L HN 0.083 nan 8.230 nan 0.000 0.498 82 Y N 0.831 121.113 120.300 -0.029 0.000 2.658 82 Y HA 0.464 5.013 4.550 -0.002 0.000 0.276 82 Y C 1.237 177.124 175.900 -0.022 0.000 1.167 82 Y CA -0.464 57.626 58.100 -0.018 0.000 1.230 82 Y CB -0.008 38.442 38.460 -0.017 0.000 1.144 82 Y HN 0.181 nan 8.280 nan 0.000 0.529 83 G N 1.193 110.075 108.800 0.136 0.000 2.741 83 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.222 83 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.222 83 G C 0.760 175.682 174.900 0.038 0.000 1.364 83 G CA 0.087 45.230 45.100 0.071 0.000 0.866 83 G HN 0.440 nan 8.290 nan 0.000 0.555 84 K N -0.658 119.749 120.400 0.012 0.000 2.365 84 K HA 0.404 4.724 4.320 -0.001 0.000 0.195 84 K C 0.592 177.183 176.600 -0.014 0.000 1.079 84 K CA 1.224 57.508 56.287 -0.005 0.000 0.979 84 K CB 0.406 32.899 32.500 -0.012 0.000 0.929 84 K HN 0.823 nan 8.250 nan 0.000 0.523 85 D N -0.592 119.800 120.400 -0.013 0.000 2.714 85 D HA 0.115 4.755 4.640 -0.001 0.000 0.278 85 D C 0.683 176.961 176.300 -0.037 0.000 1.102 85 D CA -0.911 53.074 54.000 -0.025 0.000 1.108 85 D CB 0.497 41.286 40.800 -0.018 0.000 1.444 85 D HN -0.050 nan 8.370 nan 0.000 0.568 86 I N -0.324 120.219 120.570 -0.044 0.000 2.315 86 I HA -0.171 3.999 4.170 -0.001 0.000 0.248 86 I C 1.685 177.778 176.117 -0.041 0.000 1.117 86 I CA 1.028 62.294 61.300 -0.056 0.000 1.404 86 I CB 0.028 37.997 38.000 -0.052 0.000 1.071 86 I HN 0.303 nan 8.210 nan 0.000 0.419 87 K N 0.366 120.750 120.400 -0.026 0.000 2.211 87 K HA -0.155 4.164 4.320 -0.001 0.000 0.203 87 K C 1.820 178.411 176.600 -0.015 0.000 1.050 87 K CA 1.122 57.398 56.287 -0.019 0.000 0.945 87 K CB -0.005 32.490 32.500 -0.008 0.000 0.732 87 K HN 0.482 nan 8.250 nan 0.000 0.451 88 E N 0.312 120.509 120.200 -0.005 0.000 2.107 88 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 88 E C 2.016 178.631 176.600 0.025 0.000 0.982 88 E CA 0.581 56.989 56.400 0.013 0.000 0.809 88 E CB 0.151 29.867 29.700 0.027 0.000 0.756 88 E HN 0.207 nan 8.360 nan 0.000 0.459 89 R N 0.602 121.112 120.500 0.017 0.000 2.075 89 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 89 R C 2.415 178.728 176.300 0.022 0.000 1.126 89 R CA 0.994 57.120 56.100 0.045 0.000 0.963 89 R CB -0.316 29.911 30.300 -0.122 0.000 0.858 89 R HN 0.076 nan 8.270 nan 0.000 0.435 90 A N 1.659 124.461 122.820 -0.030 0.000 1.859 90 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 90 A C 2.220 179.735 177.584 -0.115 0.000 1.198 90 A CA 1.439 53.446 52.037 -0.050 0.000 0.629 90 A CB -0.784 18.188 19.000 -0.047 0.000 0.830 90 A HN 0.189 nan 8.150 nan 0.000 0.446 91 L N -0.835 120.277 121.223 -0.185 0.000 2.017 91 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 91 L C 2.597 179.087 176.870 -0.634 0.000 1.073 91 L CA 1.395 55.938 54.840 -0.495 0.000 0.745 91 L CB -0.558 41.269 42.059 -0.387 0.000 0.894 91 L HN 0.403 nan 8.230 nan 0.000 0.432 92 I N -0.082 120.374 120.570 -0.190 0.000 2.151 92 I HA -0.356 3.813 4.170 -0.001 0.000 0.243 92 I C 2.237 178.391 176.117 0.063 0.000 1.080 92 I CA 1.471 62.785 61.300 0.023 0.000 1.339 92 I CB -0.324 37.772 38.000 0.161 0.000 1.039 92 I HN 0.326 nan 8.210 nan 0.000 0.409 93 D N 0.211 120.660 120.400 0.082 0.000 2.097 93 D HA -0.229 4.411 4.640 -0.001 0.000 0.195 93 D C 2.068 178.410 176.300 0.069 0.000 0.989 93 D CA 1.320 55.385 54.000 0.110 0.000 0.827 93 D CB -0.225 40.644 40.800 0.114 0.000 0.966 93 D HN 0.307 nan 8.370 nan 0.000 0.456 94 M N -0.218 119.371 119.600 -0.018 0.000 2.065 94 M HA -0.272 4.207 4.480 -0.001 0.000 0.259 94 M C 1.953 178.377 176.300 0.207 0.000 1.069 94 M CA 1.513 56.827 55.300 0.024 0.000 1.110 94 M CB -0.133 32.414 32.600 -0.087 0.000 1.328 94 M HN -0.036 nan 8.290 nan 0.000 0.405 95 Y N 0.868 121.305 120.300 0.227 0.000 2.070 95 Y HA -0.246 4.303 4.550 -0.001 0.000 0.280 95 Y C 2.445 178.519 175.900 0.291 0.000 1.148 95 Y CA 1.690 60.021 58.100 0.385 0.000 1.125 95 Y CB -1.616 37.056 38.460 0.352 0.000 0.975 95 Y HN 0.468 nan 8.280 nan 0.000 0.492 96 I N -1.836 118.921 120.570 0.313 0.000 2.493 96 I HA -0.117 4.052 4.170 -0.001 0.000 0.254 96 I C 1.658 177.825 176.117 0.083 0.000 1.160 96 I CA 1.631 63.027 61.300 0.159 0.000 1.445 96 I CB -0.294 37.794 38.000 0.147 0.000 1.086 96 I HN 0.042 nan 8.210 nan 0.000 0.433 97 E N 1.881 122.149 120.200 0.114 0.000 2.208 97 E HA -0.037 4.313 4.350 -0.001 0.000 0.193 97 E C 2.270 178.918 176.600 0.081 0.000 0.988 97 E CA 1.185 57.626 56.400 0.068 0.000 0.828 97 E CB -0.349 29.393 29.700 0.070 0.000 0.763 97 E HN 0.696 nan 8.360 nan 0.000 0.478 98 G N 1.365 110.272 108.800 0.178 0.000 2.404 98 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.215 98 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.215 98 G C 1.768 176.635 174.900 -0.055 0.000 1.174 98 G CA 0.534 45.744 45.100 0.183 0.000 0.780 98 G HN 0.196 nan 8.290 nan 0.000 0.537 99 I N 1.589 122.195 120.570 0.061 0.000 2.118 99 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 99 I C 3.321 179.335 176.117 -0.171 0.000 1.070 99 I CA 1.243 62.488 61.300 -0.091 0.000 1.327 99 I CB -0.300 37.643 38.000 -0.095 0.000 1.034 99 I HN 0.251 nan 8.210 nan 0.000 0.405 100 A N 0.287 123.030 122.820 -0.129 0.000 1.940 100 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 100 A C 1.953 179.463 177.584 -0.124 0.000 1.176 100 A CA 2.143 54.097 52.037 -0.138 0.000 0.631 100 A CB -0.609 18.321 19.000 -0.115 0.000 0.814 100 A HN 0.366 nan 8.150 nan 0.000 0.446 101 D N -0.501 119.833 120.400 -0.110 0.000 2.097 101 D HA -0.134 4.505 4.640 -0.001 0.000 0.195 101 D C 1.857 178.068 176.300 -0.148 0.000 0.989 101 D CA 1.320 55.269 54.000 -0.084 0.000 0.827 101 D CB -0.423 40.373 40.800 -0.007 0.000 0.966 101 D HN 0.318 nan 8.370 nan 0.000 0.456 102 L N 0.963 121.979 121.223 -0.344 0.000 1.994 102 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 102 L C 2.266 179.020 176.870 -0.195 0.000 1.071 102 L CA 2.205 56.844 54.840 -0.335 0.000 0.745 102 L CB -1.173 40.536 42.059 -0.584 0.000 0.892 102 L HN 0.096 nan 8.230 nan 0.000 0.431 103 G N -1.240 107.435 108.800 -0.209 0.000 2.507 103 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.221 103 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.221 103 G C 1.497 176.305 174.900 -0.154 0.000 1.119 103 G CA 1.092 46.069 45.100 -0.205 0.000 0.751 103 G HN 0.481 nan 8.290 nan 0.000 0.574 104 E N 0.173 120.310 120.200 -0.105 0.000 2.106 104 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 104 E C 2.564 179.147 176.600 -0.028 0.000 0.984 104 E CA 1.025 57.391 56.400 -0.057 0.000 0.806 104 E CB -0.250 29.426 29.700 -0.039 0.000 0.750 104 E HN 0.540 nan 8.360 nan 0.000 0.458 105 M N -0.656 118.929 119.600 -0.025 0.000 2.156 105 M HA 0.007 4.487 4.480 -0.001 0.000 0.264 105 M C 2.181 178.497 176.300 0.026 0.000 1.067 105 M CA 1.006 56.314 55.300 0.014 0.000 1.131 105 M CB -0.221 32.395 32.600 0.027 0.000 1.368 105 M HN 0.073 nan 8.290 nan 0.000 0.416 106 I N 0.618 121.173 120.570 -0.025 0.000 2.118 106 I HA -0.337 3.832 4.170 -0.001 0.000 0.241 106 I C 2.284 178.396 176.117 -0.008 0.000 1.070 106 I CA 1.689 62.959 61.300 -0.051 0.000 1.327 106 I CB -0.380 37.402 38.000 -0.363 0.000 1.034 106 I HN 0.247 nan 8.210 nan 0.000 0.405 107 I N -0.288 120.258 120.570 -0.040 0.000 2.454 107 I HA -0.281 3.888 4.170 -0.001 0.000 0.254 107 I C 2.341 178.581 176.117 0.204 0.000 1.156 107 I CA 0.961 62.304 61.300 0.071 0.000 1.433 107 I CB -0.182 37.841 38.000 0.038 0.000 1.082 107 I HN 0.288 nan 8.210 nan 0.000 0.432 108 M N -0.495 119.196 119.600 0.153 0.000 2.388 108 M HA -0.049 4.430 4.480 -0.001 0.000 0.265 108 M C 2.254 178.714 176.300 0.267 0.000 1.088 108 M CA 0.979 56.405 55.300 0.211 0.000 1.134 108 M CB -0.855 31.806 32.600 0.102 0.000 1.384 108 M HN 0.241 nan 8.290 nan 0.000 0.447 109 L N 2.334 123.668 121.223 0.185 0.000 2.010 109 L HA -0.146 4.193 4.340 -0.001 0.000 0.219 109 L C -0.965 175.982 176.870 0.127 0.000 1.077 109 L CA 2.523 57.452 54.840 0.147 0.000 0.773 109 L CB -2.026 40.116 42.059 0.139 0.000 0.892 109 L HN 0.116 nan 8.230 nan 0.000 0.436 110 P HA -0.073 nan 4.420 nan 0.000 0.242 110 P C 0.533 177.692 177.300 -0.235 0.000 1.197 110 P CA 1.119 64.175 63.100 -0.073 0.000 0.765 110 P CB -0.229 31.386 31.700 -0.143 0.000 0.936 111 F N -1.443 118.542 119.950 0.059 0.000 2.730 111 F HA 0.173 4.699 4.527 -0.001 0.000 0.295 111 F C 0.923 176.777 175.800 0.091 0.000 1.143 111 F CA -0.436 57.601 58.000 0.061 0.000 1.367 111 F CB -0.499 38.493 39.000 -0.014 0.000 0.970 111 F HN -0.138 nan 8.300 nan 0.000 0.514 112 C N 0.944 120.353 119.300 0.181 0.000 2.351 112 C HA 0.493 4.952 4.460 -0.001 0.000 0.359 112 C C -1.546 173.506 174.990 0.104 0.000 1.193 112 C CA -1.297 57.802 59.018 0.135 0.000 2.270 112 C CB 0.873 28.672 27.740 0.098 0.000 2.369 112 C HN 0.160 nan 8.230 nan 0.000 0.553 113 P HA 0.215 nan 4.420 nan 0.000 0.272 113 P C -2.016 175.307 177.300 0.039 0.000 1.240 113 P CA -0.764 62.368 63.100 0.053 0.000 0.791 113 P CB -0.049 31.676 31.700 0.042 0.000 0.978 114 P HA -0.188 nan 4.420 nan 0.000 0.213 114 P C 1.372 178.684 177.300 0.020 0.000 1.170 114 P CA 1.450 64.562 63.100 0.019 0.000 0.902 114 P CB -0.001 31.705 31.700 0.010 0.000 0.789 115 E N -0.527 119.684 120.200 0.018 0.000 2.204 115 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 115 E C 1.659 178.272 176.600 0.022 0.000 0.989 115 E CA 0.741 57.151 56.400 0.017 0.000 0.824 115 E CB -0.128 29.580 29.700 0.014 0.000 0.756 115 E HN 0.323 nan 8.360 nan 0.000 0.477 116 E N -0.320 119.896 120.200 0.028 0.000 2.478 116 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 116 E C 1.552 178.176 176.600 0.039 0.000 1.045 116 E CA 0.033 56.453 56.400 0.033 0.000 0.868 116 E CB 0.312 30.035 29.700 0.038 0.000 0.885 116 E HN 0.148 nan 8.360 nan 0.000 0.505 117 K N 0.884 121.307 120.400 0.038 0.000 2.057 117 K HA -0.126 4.194 4.320 -0.001 0.000 0.206 117 K C 1.560 178.181 176.600 0.036 0.000 1.050 117 K CA 1.125 57.437 56.287 0.041 0.000 0.935 117 K CB 0.100 32.622 32.500 0.036 0.000 0.715 117 K HN 0.045 nan 8.250 nan 0.000 0.439 118 D N 0.698 121.115 120.400 0.028 0.000 2.117 118 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 118 D C 1.868 178.183 176.300 0.025 0.000 0.987 118 D CA 1.244 55.258 54.000 0.023 0.000 0.829 118 D CB -0.082 40.729 40.800 0.018 0.000 0.961 118 D HN 0.186 nan 8.370 nan 0.000 0.460 119 A N 1.501 124.337 122.820 0.026 0.000 1.865 119 A HA -0.213 4.107 4.320 -0.001 0.000 0.217 119 A C 2.129 179.732 177.584 0.032 0.000 1.191 119 A CA 1.394 53.446 52.037 0.026 0.000 0.623 119 A CB -0.394 18.621 19.000 0.026 0.000 0.826 119 A HN 0.065 nan 8.150 nan 0.000 0.444 120 K N -1.099 119.325 120.400 0.040 0.000 2.032 120 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 120 K C 1.971 178.602 176.600 0.051 0.000 1.048 120 K CA 1.543 57.859 56.287 0.049 0.000 0.927 120 K CB -0.445 32.091 32.500 0.060 0.000 0.712 120 K HN 0.382 nan 8.250 nan 0.000 0.441 121 L N 1.005 122.258 121.223 0.049 0.000 2.046 121 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 121 L C 2.193 179.085 176.870 0.036 0.000 1.077 121 L CA 1.845 56.715 54.840 0.050 0.000 0.747 121 L CB -0.745 41.339 42.059 0.042 0.000 0.896 121 L HN 0.125 nan 8.230 nan 0.000 0.432 122 A N -0.952 121.886 122.820 0.028 0.000 1.933 122 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 122 A C 2.286 179.883 177.584 0.022 0.000 1.175 122 A CA 1.928 53.977 52.037 0.021 0.000 0.628 122 A CB -0.891 18.120 19.000 0.018 0.000 0.814 122 A HN 0.451 nan 8.150 nan 0.000 0.444 123 L N -0.251 120.989 121.223 0.029 0.000 2.017 123 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 123 L C 2.362 179.255 176.870 0.038 0.000 1.073 123 L CA 1.613 56.472 54.840 0.031 0.000 0.745 123 L CB -0.285 41.796 42.059 0.037 0.000 0.894 123 L HN 0.445 nan 8.230 nan 0.000 0.432 124 I N -0.678 119.920 120.570 0.047 0.000 2.127 124 I HA -0.373 3.797 4.170 -0.001 0.000 0.241 124 I C 2.451 178.584 176.117 0.027 0.000 1.075 124 I CA 1.525 62.858 61.300 0.055 0.000 1.334 124 I CB -0.414 37.630 38.000 0.074 0.000 1.040 124 I HN 0.214 nan 8.210 nan 0.000 0.405 125 K N 0.259 120.666 120.400 0.011 0.000 2.044 125 K HA -0.262 4.057 4.320 -0.001 0.000 0.210 125 K C 2.175 178.759 176.600 -0.028 0.000 1.049 125 K CA 1.584 57.857 56.287 -0.022 0.000 0.927 125 K CB -0.295 32.199 32.500 -0.010 0.000 0.713 125 K HN 0.276 nan 8.250 nan 0.000 0.443 126 E N 1.703 121.901 120.200 -0.004 0.000 2.097 126 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 126 E C 1.658 178.251 176.600 -0.013 0.000 1.000 126 E CA 1.634 58.032 56.400 -0.004 0.000 0.804 126 E CB 0.112 29.814 29.700 0.003 0.000 0.740 126 E HN 0.249 nan 8.360 nan 0.000 0.454 127 K N -0.083 120.320 120.400 0.006 0.000 2.155 127 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 127 K C 2.390 179.001 176.600 0.018 0.000 1.052 127 K CA 0.874 57.171 56.287 0.016 0.000 0.948 127 K CB -0.041 32.537 32.500 0.130 0.000 0.728 127 K HN 0.178 nan 8.250 nan 0.000 0.448 128 I N 1.323 121.867 120.570 -0.043 0.000 2.179 128 I HA -0.316 3.854 4.170 -0.001 0.000 0.242 128 I C 1.962 177.884 176.117 -0.324 0.000 1.088 128 I CA 1.541 62.668 61.300 -0.288 0.000 1.357 128 I CB -0.090 37.590 38.000 -0.534 0.000 1.051 128 I HN 0.082 nan 8.210 nan 0.000 0.409 129 K N 0.227 120.544 120.400 -0.139 0.000 2.116 129 K HA -0.023 4.297 4.320 -0.001 0.000 0.203 129 K C 1.658 178.345 176.600 0.144 0.000 1.052 129 K CA 0.989 57.322 56.287 0.076 0.000 0.952 129 K CB 0.009 32.565 32.500 0.092 0.000 0.729 129 K HN 0.269 nan 8.250 nan 0.000 0.446 130 N N -0.219 118.500 118.700 0.031 0.000 2.414 130 N HA 0.016 4.755 4.740 -0.001 0.000 0.177 130 N C 1.421 176.895 175.510 -0.059 0.000 1.062 130 N CA 0.534 53.593 53.050 0.015 0.000 0.890 130 N CB 0.545 39.026 38.487 -0.010 0.000 1.070 130 N HN 0.112 nan 8.380 nan 0.000 0.454 131 R N -0.746 119.663 120.500 -0.151 0.000 2.107 131 R HA 0.151 4.491 4.340 -0.001 0.000 0.195 131 R C 1.369 177.444 176.300 -0.374 0.000 1.214 131 R CA 0.359 56.247 56.100 -0.352 0.000 1.129 131 R CB -0.029 29.895 30.300 -0.627 0.000 1.045 131 R HN -0.046 nan 8.270 nan 0.000 0.489 132 Y N -0.454 119.824 120.300 -0.037 0.000 2.230 132 Y HA 0.055 4.604 4.550 -0.001 0.000 0.294 132 Y C 1.992 177.953 175.900 0.101 0.000 1.120 132 Y CA 0.694 58.797 58.100 0.005 0.000 1.129 132 Y CB -0.411 38.151 38.460 0.169 0.000 1.040 132 Y HN 0.006 nan 8.280 nan 0.000 0.519 133 F N 0.271 120.155 119.950 -0.110 0.000 2.095 133 F HA -0.117 4.410 4.527 -0.001 0.000 0.298 133 F C -0.469 174.978 175.800 -0.588 0.000 1.104 133 F CA 0.744 58.434 58.000 -0.516 0.000 1.232 133 F CB -2.377 35.916 39.000 -1.179 0.000 0.987 133 F HN 0.043 nan 8.300 nan 0.000 0.475 134 P HA -0.182 nan 4.420 nan 0.000 0.216 134 P C 1.529 178.822 177.300 -0.012 0.000 1.150 134 P CA 2.459 65.627 63.100 0.112 0.000 0.843 134 P CB -0.188 31.604 31.700 0.152 0.000 0.787 135 A N -2.022 120.708 122.820 -0.151 0.000 1.968 135 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 135 A C 1.743 179.113 177.584 -0.355 0.000 1.169 135 A CA 1.153 53.022 52.037 -0.281 0.000 0.638 135 A CB -1.494 17.251 19.000 -0.425 0.000 0.812 135 A HN 0.079 nan 8.150 nan 0.000 0.446 136 F N -0.291 119.610 119.950 -0.083 0.000 2.416 136 F HA 0.078 4.605 4.527 -0.001 0.000 0.296 136 F C 2.187 177.891 175.800 -0.160 0.000 1.099 136 F CA 1.065 58.961 58.000 -0.173 0.000 1.427 136 F CB -0.442 38.439 39.000 -0.197 0.000 1.079 136 F HN 0.246 nan 8.300 nan 0.000 0.536 137 E N 1.134 121.359 120.200 0.041 0.000 2.038 137 E HA -0.232 4.117 4.350 -0.001 0.000 0.195 137 E C 2.230 178.837 176.600 0.012 0.000 1.000 137 E CA 1.603 58.044 56.400 0.068 0.000 0.803 137 E CB -0.184 29.664 29.700 0.246 0.000 0.750 137 E HN 0.238 nan 8.360 nan 0.000 0.448 138 K N -0.347 120.051 120.400 -0.004 0.000 2.032 138 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 138 K C 2.023 178.570 176.600 -0.089 0.000 1.048 138 K CA 1.583 57.849 56.287 -0.035 0.000 0.927 138 K CB -0.173 32.306 32.500 -0.034 0.000 0.712 138 K HN 0.069 nan 8.250 nan 0.000 0.441 139 V N 1.760 121.608 119.914 -0.110 0.000 2.255 139 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 139 V C 2.344 178.212 176.094 -0.377 0.000 1.051 139 V CA 1.820 64.021 62.300 -0.165 0.000 1.018 139 V CB -0.392 31.320 31.823 -0.186 0.000 0.641 139 V HN 0.342 nan 8.190 nan 0.000 0.445 140 L N -0.450 120.618 121.223 -0.258 0.000 2.131 140 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 140 L C 2.550 179.241 176.870 -0.299 0.000 1.092 140 L CA 1.766 56.439 54.840 -0.278 0.000 0.759 140 L CB -0.525 41.489 42.059 -0.074 0.000 0.903 140 L HN 0.319 nan 8.230 nan 0.000 0.435 141 K N 0.063 120.350 120.400 -0.187 0.000 2.103 141 K HA -0.148 4.172 4.320 -0.001 0.000 0.204 141 K C 2.408 178.927 176.600 -0.135 0.000 1.052 141 K CA 1.313 57.532 56.287 -0.114 0.000 0.945 141 K CB 0.048 32.517 32.500 -0.052 0.000 0.722 141 K HN 0.322 nan 8.250 nan 0.000 0.443 142 S N 0.609 116.195 115.700 -0.190 0.000 2.353 142 S HA -0.239 4.230 4.470 -0.001 0.000 0.222 142 S C 2.027 176.596 174.600 -0.052 0.000 1.035 142 S CA 1.646 59.780 58.200 -0.109 0.000 1.025 142 S CB -0.824 62.327 63.200 -0.082 0.000 0.902 142 S HN 0.675 nan 8.310 nan 0.000 0.440 143 H N -0.033 119.065 119.070 0.047 0.000 2.431 143 H HA 0.472 5.028 4.556 -0.001 0.000 0.295 143 H C 1.725 177.075 175.328 0.037 0.000 1.038 143 H CA 0.329 56.405 56.048 0.047 0.000 1.360 143 H CB -1.063 28.737 29.762 0.064 0.000 1.433 143 H HN 0.647 nan 8.280 nan 0.000 0.536 144 G N 0.297 109.170 108.800 0.121 0.000 2.147 144 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 144 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 144 G C -0.090 174.936 174.900 0.211 0.000 1.005 144 G CA 0.402 45.577 45.100 0.125 0.000 0.713 144 G HN 0.637 nan 8.290 nan 0.000 0.515 145 Q N -0.810 119.252 119.800 0.436 0.000 2.171 145 Q HA 0.440 4.779 4.340 -0.001 0.000 0.217 145 Q C 0.625 176.698 176.000 0.122 0.000 0.995 145 Q CA -0.636 55.280 55.803 0.188 0.000 0.979 145 Q CB 0.705 29.453 28.738 0.016 0.000 1.152 145 Q HN 0.079 nan 8.270 nan 0.000 0.525 146 D N -0.787 119.637 120.400 0.039 0.000 2.264 146 D HA -0.038 4.602 4.640 -0.001 0.000 0.208 146 D C -0.265 175.824 176.300 -0.351 0.000 0.966 146 D CA 1.502 55.412 54.000 -0.150 0.000 0.864 146 D CB 0.229 40.921 40.800 -0.180 0.000 0.933 146 D HN 0.273 nan 8.370 nan 0.000 0.499 147 Y N -1.201 119.115 120.300 0.026 0.000 2.609 147 Y HA 0.266 4.815 4.550 -0.001 0.000 0.342 147 Y C 1.148 177.079 175.900 0.050 0.000 1.058 147 Y CA -0.890 57.220 58.100 0.017 0.000 1.055 147 Y CB 1.336 39.789 38.460 -0.012 0.000 1.292 147 Y HN -0.386 nan 8.280 nan 0.000 0.476 148 L N 0.397 121.760 121.223 0.235 0.000 1.970 148 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 148 L C -0.185 176.859 176.870 0.289 0.000 1.071 148 L CA 1.257 56.226 54.840 0.215 0.000 0.751 148 L CB -0.227 41.899 42.059 0.112 0.000 0.889 148 L HN 0.303 nan 8.230 nan 0.000 0.432 149 V N -1.196 118.851 119.914 0.222 0.000 2.656 149 V HA 0.541 4.661 4.120 -0.001 0.000 0.307 149 V C 0.786 176.906 176.094 0.044 0.000 1.051 149 V CA -0.049 62.355 62.300 0.173 0.000 0.893 149 V CB 1.215 33.165 31.823 0.212 0.000 0.999 149 V HN 0.494 nan 8.190 nan 0.000 0.426 150 G N 4.091 112.890 108.800 -0.002 0.000 2.228 150 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.270 150 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.270 150 G C 0.737 175.609 174.900 -0.047 0.000 0.976 150 G CA 0.992 46.077 45.100 -0.027 0.000 0.636 150 G HN 1.451 nan 8.290 nan 0.000 0.542 151 N N -1.641 117.032 118.700 -0.044 0.000 2.782 151 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 151 N C 0.156 175.640 175.510 -0.043 0.000 1.101 151 N CA 2.072 55.139 53.050 0.027 0.000 0.764 151 N CB -0.609 37.885 38.487 0.011 0.000 1.122 151 N HN 0.783 nan 8.380 nan 0.000 0.561 152 K N -0.193 120.081 120.400 -0.210 0.000 2.444 152 K HA 0.431 4.751 4.320 -0.001 0.000 0.252 152 K C -0.289 175.871 176.600 -0.733 0.000 0.993 152 K CA -1.052 54.953 56.287 -0.470 0.000 0.847 152 K CB 0.856 33.210 32.500 -0.244 0.000 1.340 152 K HN 0.071 nan 8.250 nan 0.000 0.446 153 L N 1.899 122.593 121.223 -0.882 0.000 2.499 153 L HA 0.105 4.444 4.340 -0.001 0.000 0.273 153 L C -0.050 176.673 176.870 -0.245 0.000 1.195 153 L CA 0.989 55.491 54.840 -0.563 0.000 0.882 153 L CB 0.101 41.954 42.059 -0.343 0.000 1.133 153 L HN 0.786 nan 8.230 nan 0.000 0.483 154 S N 3.973 119.588 115.700 -0.142 0.000 2.697 154 S HA 0.530 4.999 4.470 -0.001 0.000 0.289 154 S C 0.769 175.283 174.600 -0.142 0.000 1.149 154 S CA -0.428 57.711 58.200 -0.102 0.000 0.850 154 S CB 1.307 64.483 63.200 -0.039 0.000 1.151 154 S HN 0.779 nan 8.310 nan 0.000 0.491 155 R N 0.280 120.652 120.500 -0.213 0.000 2.159 155 R HA -0.058 4.281 4.340 -0.001 0.000 0.237 155 R C 1.954 178.007 176.300 -0.412 0.000 1.131 155 R CA 1.529 57.376 56.100 -0.421 0.000 0.982 155 R CB -1.223 28.808 30.300 -0.447 0.000 0.868 155 R HN 0.665 nan 8.270 nan 0.000 0.453 156 A N 2.136 124.876 122.820 -0.132 0.000 1.917 156 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 156 A C 1.662 179.195 177.584 -0.084 0.000 1.182 156 A CA 1.920 53.957 52.037 -0.001 0.000 0.633 156 A CB -0.464 18.635 19.000 0.165 0.000 0.819 156 A HN 0.452 nan 8.150 nan 0.000 0.448 157 D N -0.125 120.234 120.400 -0.069 0.000 2.123 157 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 157 D C 1.929 178.170 176.300 -0.098 0.000 0.976 157 D CA 0.964 54.936 54.000 -0.046 0.000 0.831 157 D CB -0.253 40.608 40.800 0.101 0.000 0.974 157 D HN 0.338 nan 8.370 nan 0.000 0.469 158 I N 1.506 121.977 120.570 -0.165 0.000 2.252 158 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 158 I C 2.319 178.300 176.117 -0.228 0.000 1.102 158 I CA 1.315 62.517 61.300 -0.164 0.000 1.385 158 I CB -1.172 36.691 38.000 -0.227 0.000 1.064 158 I HN 0.092 nan 8.210 nan 0.000 0.414 159 H N 0.106 119.075 119.070 -0.167 0.000 2.326 159 H HA -0.107 4.448 4.556 -0.001 0.000 0.301 159 H C 2.126 177.276 175.328 -0.298 0.000 1.081 159 H CA 1.087 56.993 56.048 -0.236 0.000 1.334 159 H CB -0.663 28.990 29.762 -0.181 0.000 1.385 159 H HN 0.162 nan 8.280 nan 0.000 0.504 160 L N 0.661 121.770 121.223 -0.190 0.000 1.970 160 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 160 L C 2.439 179.153 176.870 -0.261 0.000 1.071 160 L CA 1.263 55.910 54.840 -0.322 0.000 0.751 160 L CB -0.922 40.847 42.059 -0.484 0.000 0.889 160 L HN -0.008 nan 8.230 nan 0.000 0.432 161 V N 0.135 119.922 119.914 -0.213 0.000 2.469 161 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 161 V C 2.643 178.641 176.094 -0.160 0.000 1.064 161 V CA 1.949 64.175 62.300 -0.124 0.000 1.066 161 V CB -0.794 31.032 31.823 0.004 0.000 0.667 161 V HN 0.634 nan 8.190 nan 0.000 0.461 162 E N 0.052 119.947 120.200 -0.509 0.000 2.077 162 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 162 E C 2.201 178.614 176.600 -0.311 0.000 0.989 162 E CA 1.605 57.454 56.400 -0.919 0.000 0.800 162 E CB -0.092 28.832 29.700 -1.293 0.000 0.746 162 E HN 0.546 nan 8.360 nan 0.000 0.452 163 L N 0.815 121.924 121.223 -0.189 0.000 2.093 163 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 163 L C 2.164 179.112 176.870 0.131 0.000 1.085 163 L CA 1.253 56.083 54.840 -0.016 0.000 0.755 163 L CB -0.204 41.832 42.059 -0.039 0.000 0.904 163 L HN 0.167 nan 8.230 nan 0.000 0.435 164 L N -1.681 119.567 121.223 0.042 0.000 2.046 164 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 164 L C 2.463 179.372 176.870 0.066 0.000 1.077 164 L CA 1.458 56.326 54.840 0.048 0.000 0.747 164 L CB -0.827 41.154 42.059 -0.129 0.000 0.896 164 L HN 0.251 nan 8.230 nan 0.000 0.432 165 Y N -1.270 119.063 120.300 0.055 0.000 2.181 165 Y HA -0.332 4.217 4.550 -0.001 0.000 0.288 165 Y C 2.617 178.594 175.900 0.128 0.000 1.146 165 Y CA 2.038 60.209 58.100 0.117 0.000 1.164 165 Y CB -0.516 38.071 38.460 0.211 0.000 0.982 165 Y HN 0.101 nan 8.280 nan 0.000 0.515 166 Y N -0.307 120.106 120.300 0.189 0.000 2.242 166 Y HA -0.208 4.341 4.550 -0.001 0.000 0.291 166 Y C 2.204 178.165 175.900 0.101 0.000 1.137 166 Y CA 1.328 59.505 58.100 0.128 0.000 1.181 166 Y CB -0.558 37.947 38.460 0.076 0.000 0.989 166 Y HN -0.110 nan 8.280 nan 0.000 0.527 167 V N 0.842 120.884 119.914 0.215 0.000 2.490 167 V HA -0.283 3.836 4.120 -0.001 0.000 0.250 167 V C 2.312 178.420 176.094 0.022 0.000 1.061 167 V CA 2.191 64.570 62.300 0.131 0.000 1.064 167 V CB -0.680 31.317 31.823 0.290 0.000 0.670 167 V HN 0.526 nan 8.190 nan 0.000 0.461 168 E N 0.315 120.531 120.200 0.026 0.000 2.150 168 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 168 E C 2.088 178.663 176.600 -0.042 0.000 0.985 168 E CA 1.262 57.660 56.400 -0.004 0.000 0.814 168 E CB -0.062 29.622 29.700 -0.026 0.000 0.752 168 E HN 0.715 nan 8.360 nan 0.000 0.466 169 E N 0.497 120.643 120.200 -0.090 0.000 2.110 169 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 169 E C 2.180 178.680 176.600 -0.167 0.000 0.988 169 E CA 0.878 57.200 56.400 -0.131 0.000 0.804 169 E CB -0.047 29.534 29.700 -0.199 0.000 0.745 169 E HN 0.307 nan 8.360 nan 0.000 0.458 170 L N 0.447 121.528 121.223 -0.236 0.000 2.005 170 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 170 L C 0.248 177.072 176.870 -0.077 0.000 1.072 170 L CA 1.144 55.880 54.840 -0.174 0.000 0.744 170 L CB 0.547 42.506 42.059 -0.168 0.000 0.895 170 L HN 0.061 nan 8.230 nan 0.000 0.433 171 D N -2.409 117.962 120.400 -0.049 0.000 2.301 171 D HA 0.008 4.648 4.640 -0.001 0.000 0.203 171 D C 0.302 176.607 176.300 0.008 0.000 1.300 171 D CA 0.433 54.423 54.000 -0.017 0.000 0.899 171 D CB 0.761 41.555 40.800 -0.010 0.000 1.597 171 D HN 0.070 nan 8.370 nan 0.000 0.538 172 S N 1.469 117.175 115.700 0.010 0.000 2.607 172 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 172 S C 1.573 176.200 174.600 0.045 0.000 0.969 172 S CA 0.989 59.203 58.200 0.025 0.000 0.927 172 S CB -0.184 63.022 63.200 0.010 0.000 0.772 172 S HN 0.397 nan 8.310 nan 0.000 0.533 173 S N 1.296 117.022 115.700 0.044 0.000 2.501 173 S HA 0.220 4.689 4.470 -0.001 0.000 0.220 173 S C 1.690 176.347 174.600 0.096 0.000 0.997 173 S CA -0.068 58.165 58.200 0.055 0.000 0.919 173 S CB -0.731 62.489 63.200 0.033 0.000 0.778 173 S HN 0.513 nan 8.310 nan 0.000 0.523 174 L N 0.781 122.067 121.223 0.105 0.000 2.043 174 L HA -0.012 4.327 4.340 -0.001 0.000 0.212 174 L C 2.492 179.573 176.870 0.352 0.000 1.075 174 L CA 1.584 56.507 54.840 0.139 0.000 0.752 174 L CB -0.456 41.622 42.059 0.031 0.000 0.891 174 L HN 0.389 nan 8.230 nan 0.000 0.432 175 I N -0.330 120.485 120.570 0.409 0.000 3.428 175 I HA -0.180 3.990 4.170 -0.001 0.000 0.286 175 I C 2.443 178.783 176.117 0.372 0.000 1.287 175 I CA 0.595 62.218 61.300 0.539 0.000 1.396 175 I CB 0.099 38.281 38.000 0.302 0.000 1.062 175 I HN 0.315 nan 8.210 nan 0.000 0.471 176 S N -0.481 115.346 115.700 0.212 0.000 2.402 176 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 176 S C 1.690 176.290 174.600 -0.000 0.000 1.030 176 S CA 1.615 59.864 58.200 0.082 0.000 1.003 176 S CB -0.488 62.738 63.200 0.043 0.000 0.813 176 S HN 0.418 nan 8.310 nan 0.000 0.477 177 S N 0.656 116.289 115.700 -0.111 0.000 2.614 177 S HA 0.420 4.889 4.470 -0.001 0.000 0.230 177 S C -0.719 173.527 174.600 -0.591 0.000 0.952 177 S CA -0.475 57.509 58.200 -0.359 0.000 0.949 177 S CB -0.257 62.664 63.200 -0.465 0.000 0.786 177 S HN 0.508 nan 8.310 nan 0.000 0.478 178 F N 2.103 122.085 119.950 0.053 0.000 2.453 178 F HA 0.362 4.889 4.527 -0.001 0.000 0.358 178 F C -1.847 173.940 175.800 -0.022 0.000 1.129 178 F CA -2.363 55.652 58.000 0.024 0.000 1.200 178 F CB 1.173 40.200 39.000 0.046 0.000 1.431 178 F HN -0.028 nan 8.300 nan 0.000 0.503 179 P HA -0.132 nan 4.420 nan 0.000 0.218 179 P C 1.636 178.946 177.300 0.016 0.000 1.149 179 P CA 1.310 64.428 63.100 0.029 0.000 0.817 179 P CB 0.534 32.235 31.700 0.001 0.000 0.785 180 L N -1.189 120.049 121.223 0.026 0.000 2.141 180 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 180 L C 2.766 179.610 176.870 -0.044 0.000 1.094 180 L CA 0.981 55.816 54.840 -0.008 0.000 0.763 180 L CB -0.918 41.139 42.059 -0.003 0.000 0.908 180 L HN -0.101 nan 8.230 nan 0.000 0.437 181 L N -0.240 120.953 121.223 -0.051 0.000 2.093 181 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 181 L C 2.589 179.381 176.870 -0.130 0.000 1.085 181 L CA 1.343 56.093 54.840 -0.151 0.000 0.755 181 L CB -0.380 41.499 42.059 -0.299 0.000 0.904 181 L HN 0.217 nan 8.230 nan 0.000 0.435 182 K N 0.057 120.415 120.400 -0.070 0.000 2.057 182 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 182 K C 2.181 178.746 176.600 -0.059 0.000 1.049 182 K CA 1.379 57.630 56.287 -0.060 0.000 0.931 182 K CB -0.232 32.254 32.500 -0.024 0.000 0.714 182 K HN 0.269 nan 8.250 nan 0.000 0.440 183 A N 0.785 123.573 122.820 -0.054 0.000 2.014 183 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 183 A C 2.014 179.549 177.584 -0.082 0.000 1.163 183 A CA 0.916 52.919 52.037 -0.057 0.000 0.652 183 A CB -0.316 18.653 19.000 -0.051 0.000 0.808 183 A HN 0.197 nan 8.150 nan 0.000 0.449 184 L N -0.100 121.064 121.223 -0.099 0.000 2.044 184 L HA -0.049 4.290 4.340 -0.001 0.000 0.205 184 L C 2.308 179.132 176.870 -0.077 0.000 1.075 184 L CA 2.358 57.126 54.840 -0.120 0.000 0.747 184 L CB -0.458 41.523 42.059 -0.131 0.000 0.903 184 L HN 0.425 nan 8.230 nan 0.000 0.435 185 K N -1.345 119.012 120.400 -0.071 0.000 2.074 185 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 185 K C 1.809 178.430 176.600 0.036 0.000 1.048 185 K CA 2.070 58.342 56.287 -0.026 0.000 0.926 185 K CB -0.175 32.256 32.500 -0.115 0.000 0.713 185 K HN 0.405 nan 8.250 nan 0.000 0.444 186 T N 0.380 114.934 114.554 -0.000 0.000 2.737 186 T HA -0.149 4.200 4.350 -0.001 0.000 0.265 186 T C 1.834 176.553 174.700 0.033 0.000 1.038 186 T CA 1.595 63.709 62.100 0.024 0.000 1.144 186 T CB -0.238 68.629 68.868 -0.002 0.000 0.866 186 T HN 0.360 nan 8.240 nan 0.000 0.434 187 R N 0.641 121.135 120.500 -0.010 0.000 2.081 187 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 187 R C 2.172 178.496 176.300 0.041 0.000 1.131 187 R CA 1.341 57.428 56.100 -0.023 0.000 0.960 187 R CB -0.364 29.852 30.300 -0.140 0.000 0.856 187 R HN 0.230 nan 8.270 nan 0.000 0.436 188 I N 0.668 121.278 120.570 0.066 0.000 2.252 188 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 188 I C 2.054 178.270 176.117 0.165 0.000 1.102 188 I CA 1.247 62.629 61.300 0.137 0.000 1.385 188 I CB -1.137 36.954 38.000 0.151 0.000 1.064 188 I HN 0.166 nan 8.210 nan 0.000 0.414 189 S N 1.460 117.274 115.700 0.190 0.000 2.419 189 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 189 S C 1.553 176.229 174.600 0.127 0.000 1.016 189 S CA 0.977 59.302 58.200 0.210 0.000 0.974 189 S CB -0.281 63.087 63.200 0.279 0.000 0.786 189 S HN 0.468 nan 8.310 nan 0.000 0.492 190 N N 1.069 119.827 118.700 0.096 0.000 2.467 190 N HA 0.156 4.895 4.740 -0.001 0.000 0.184 190 N C -0.042 175.504 175.510 0.060 0.000 1.106 190 N CA 0.159 53.249 53.050 0.067 0.000 0.892 190 N CB -0.250 38.267 38.487 0.051 0.000 0.969 190 N HN 0.405 nan 8.380 nan 0.000 0.454 191 L N 1.735 123.001 121.223 0.072 0.000 2.455 191 L HA 0.103 4.442 4.340 -0.001 0.000 0.272 191 L C -1.008 175.883 176.870 0.037 0.000 1.174 191 L CA -1.301 53.574 54.840 0.059 0.000 0.869 191 L CB 0.468 42.569 42.059 0.070 0.000 1.130 191 L HN -0.154 nan 8.230 nan 0.000 0.474 192 P HA -0.209 nan 4.420 nan 0.000 0.216 192 P C 1.558 178.858 177.300 -0.001 0.000 1.154 192 P CA 1.690 64.795 63.100 0.010 0.000 0.865 192 P CB 0.018 31.720 31.700 0.003 0.000 0.789 193 T N -3.374 111.174 114.554 -0.010 0.000 2.737 193 T HA -0.088 4.262 4.350 -0.001 0.000 0.265 193 T C 1.876 176.561 174.700 -0.026 0.000 1.038 193 T CA 1.214 63.296 62.100 -0.031 0.000 1.144 193 T CB -1.487 67.346 68.868 -0.058 0.000 0.866 193 T HN -0.121 nan 8.240 nan 0.000 0.434 194 V N 2.173 122.081 119.914 -0.012 0.000 2.343 194 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 194 V C 2.833 178.935 176.094 0.013 0.000 1.051 194 V CA 2.058 64.360 62.300 0.004 0.000 1.036 194 V CB -0.771 31.102 31.823 0.084 0.000 0.654 194 V HN 0.551 nan 8.190 nan 0.000 0.451 195 K N 0.629 121.042 120.400 0.023 0.000 2.032 195 K HA -0.292 4.027 4.320 -0.001 0.000 0.209 195 K C 2.302 178.894 176.600 -0.013 0.000 1.048 195 K CA 2.246 58.542 56.287 0.014 0.000 0.927 195 K CB -0.233 32.279 32.500 0.021 0.000 0.712 195 K HN 0.439 nan 8.250 nan 0.000 0.441 196 K N -0.286 120.109 120.400 -0.008 0.000 2.063 196 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 196 K C 2.006 178.591 176.600 -0.024 0.000 1.048 196 K CA 1.570 57.846 56.287 -0.019 0.000 0.928 196 K CB -0.306 32.186 32.500 -0.014 0.000 0.713 196 K HN 0.156 nan 8.250 nan 0.000 0.442 197 F N 1.447 121.271 119.950 -0.209 0.000 2.293 197 F HA -0.037 4.489 4.527 -0.001 0.000 0.300 197 F C 1.510 177.099 175.800 -0.351 0.000 1.086 197 F CA 1.059 58.873 58.000 -0.310 0.000 1.375 197 F CB 0.086 38.819 39.000 -0.444 0.000 1.045 197 F HN -0.009 nan 8.300 nan 0.000 0.516 198 L N -0.395 120.674 121.223 -0.257 0.000 2.478 198 L HA -0.032 4.308 4.340 -0.001 0.000 0.223 198 L C 0.937 177.680 176.870 -0.212 0.000 1.140 198 L CA 0.210 54.870 54.840 -0.300 0.000 0.842 198 L CB -0.467 41.491 42.059 -0.169 0.000 0.953 198 L HN 0.051 nan 8.230 nan 0.000 0.452 199 Q N 0.553 120.250 119.800 -0.172 0.000 2.306 199 Q HA 0.239 4.579 4.340 -0.001 0.000 0.241 199 Q C -2.104 173.806 176.000 -0.150 0.000 0.948 199 Q CA -2.097 53.634 55.803 -0.121 0.000 0.886 199 Q CB 0.168 28.856 28.738 -0.083 0.000 1.227 199 Q HN -0.060 nan 8.270 nan 0.000 0.457 200 P HA -0.055 nan 4.420 nan 0.000 0.266 200 P C 0.560 177.798 177.300 -0.105 0.000 1.195 200 P CA 0.995 64.034 63.100 -0.101 0.000 0.768 200 P CB 0.338 31.999 31.700 -0.064 0.000 0.838 201 G N 1.399 110.134 108.800 -0.109 0.000 2.241 201 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.244 201 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.244 201 G C 0.462 175.291 174.900 -0.119 0.000 0.998 201 G CA 0.278 45.322 45.100 -0.093 0.000 0.621 201 G HN 0.867 nan 8.290 nan 0.000 0.519 202 S N 1.015 116.608 115.700 -0.177 0.000 2.576 202 S HA 0.474 4.944 4.470 -0.001 0.000 0.272 202 S C -0.787 173.684 174.600 -0.215 0.000 1.352 202 S CA -0.019 58.051 58.200 -0.216 0.000 1.021 202 S CB 1.441 64.428 63.200 -0.355 0.000 0.887 202 S HN 0.134 nan 8.310 nan 0.000 0.542 203 P HA 0.066 nan 4.420 nan 0.000 0.242 203 P C 0.306 177.617 177.300 0.019 0.000 1.197 203 P CA 0.076 63.179 63.100 0.005 0.000 0.765 203 P CB -0.108 31.624 31.700 0.054 0.000 0.936 204 R N 1.611 121.904 120.500 -0.346 0.000 2.538 204 R HA 0.026 4.365 4.340 -0.001 0.000 0.282 204 R C 0.250 176.454 176.300 -0.160 0.000 1.009 204 R CA 0.394 56.221 56.100 -0.455 0.000 1.063 204 R CB 0.277 29.876 30.300 -1.168 0.000 0.945 204 R HN -0.067 nan 8.270 nan 0.000 0.414 205 K N 5.301 125.697 120.400 -0.007 0.000 2.106 205 K HA 0.422 4.742 4.320 -0.001 0.000 0.246 205 K C -2.241 174.360 176.600 0.001 0.000 0.987 205 K CA -1.817 54.475 56.287 0.008 0.000 0.904 205 K CB 1.244 33.774 32.500 0.050 0.000 1.071 205 K HN 0.545 nan 8.250 nan 0.000 0.453 206 P HA 0.293 nan 4.420 nan 0.000 0.280 206 P C -2.619 174.682 177.300 0.000 0.000 1.272 206 P CA -1.755 61.339 63.100 -0.009 0.000 0.819 206 P CB -0.234 31.446 31.700 -0.033 0.000 1.122 207 P HA 0.136 nan 4.420 nan 0.000 0.269 207 P C -2.191 175.109 177.300 -0.000 0.000 1.215 207 P CA -1.058 62.086 63.100 0.072 0.000 0.780 207 P CB -1.291 30.457 31.700 0.079 0.000 0.898 208 P HA 0.029 nan 4.420 nan 0.000 0.266 208 P C -0.484 176.846 177.300 0.049 0.000 1.195 208 P CA 0.578 63.686 63.100 0.012 0.000 0.768 208 P CB 0.348 32.158 31.700 0.184 0.000 0.838 209 D N 0.169 120.615 120.400 0.078 0.000 2.654 209 D HA 0.158 4.798 4.640 -0.001 0.000 0.255 209 D C 0.925 177.249 176.300 0.040 0.000 1.101 209 D CA -0.698 53.329 54.000 0.045 0.000 1.116 209 D CB 0.369 41.188 40.800 0.031 0.000 1.348 209 D HN 0.173 nan 8.370 nan 0.000 0.609 210 E N -0.507 119.700 120.200 0.013 0.000 2.160 210 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 210 E C 1.879 178.486 176.600 0.011 0.000 0.991 210 E CA 0.959 57.359 56.400 -0.001 0.000 0.810 210 E CB -0.043 29.657 29.700 0.000 0.000 0.742 210 E HN 0.448 nan 8.360 nan 0.000 0.466 211 I N -0.242 120.349 120.570 0.035 0.000 2.500 211 I HA -0.199 3.971 4.170 -0.001 0.000 0.252 211 I C 2.265 178.419 176.117 0.060 0.000 1.142 211 I CA 0.795 62.118 61.300 0.039 0.000 1.451 211 I CB -1.340 36.684 38.000 0.040 0.000 1.093 211 I HN 0.112 nan 8.210 nan 0.000 0.430 212 Y N 1.676 121.949 120.300 -0.045 0.000 2.220 212 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 212 Y C 2.555 178.401 175.900 -0.090 0.000 1.129 212 Y CA 1.328 59.398 58.100 -0.050 0.000 1.161 212 Y CB 0.008 38.451 38.460 -0.028 0.000 0.997 212 Y HN -0.137 nan 8.280 nan 0.000 0.522 213 V N 1.067 120.871 119.914 -0.184 0.000 2.332 213 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 213 V C 2.357 178.339 176.094 -0.188 0.000 1.055 213 V CA 2.279 64.347 62.300 -0.386 0.000 1.038 213 V CB -0.688 30.918 31.823 -0.363 0.000 0.651 213 V HN 0.363 nan 8.190 nan 0.000 0.450 214 R N 0.021 120.496 120.500 -0.041 0.000 2.103 214 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 214 R C 2.411 178.699 176.300 -0.020 0.000 1.132 214 R CA 2.231 58.362 56.100 0.050 0.000 0.925 214 R CB -1.011 29.303 30.300 0.025 0.000 0.842 214 R HN 0.518 nan 8.270 nan 0.000 0.430 215 T N 0.462 114.951 114.554 -0.109 0.000 2.849 215 T HA -0.108 4.241 4.350 -0.001 0.000 0.270 215 T C 1.874 176.428 174.700 -0.243 0.000 1.066 215 T CA 1.187 63.207 62.100 -0.133 0.000 1.130 215 T CB -0.137 68.665 68.868 -0.110 0.000 0.864 215 T HN 0.011 nan 8.240 nan 0.000 0.481 216 V N -0.067 119.598 119.914 -0.415 0.000 2.407 216 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 216 V C 1.948 177.835 176.094 -0.345 0.000 1.041 216 V CA 1.213 63.171 62.300 -0.570 0.000 1.040 216 V CB -0.671 30.726 31.823 -0.709 0.000 0.671 216 V HN 0.536 nan 8.190 nan 0.000 0.455 217 Y N 0.541 120.768 120.300 -0.123 0.000 2.256 217 Y HA -0.168 4.382 4.550 -0.001 0.000 0.288 217 Y C 2.400 178.258 175.900 -0.069 0.000 1.155 217 Y CA 1.377 59.438 58.100 -0.066 0.000 1.203 217 Y CB -0.129 38.315 38.460 -0.027 0.000 0.980 217 Y HN 0.321 nan 8.280 nan 0.000 0.530 218 N N 0.164 118.905 118.700 0.068 0.000 2.461 218 N HA 0.083 4.822 4.740 -0.001 0.000 0.188 218 N C 0.241 175.757 175.510 0.010 0.000 1.134 218 N CA 0.574 53.646 53.050 0.036 0.000 0.878 218 N CB 0.345 38.847 38.487 0.025 0.000 0.972 218 N HN 0.299 nan 8.380 nan 0.000 0.456 219 I N 0.000 120.554 120.570 -0.027 0.000 2.984 219 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 219 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 219 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494