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 3gk0_1_H DATA FIRST_RESID 9 DATA SEQUENCE AAIDLGVNID HVATLRNARG TAYPDPVRAA LAAEDAGADA ITLHLREDRR DATA SEQUENCE HIVDADVRTL RPRVKTRMNL ECAVTPEMLD IACEIRPHDA CLVPEKRSEL DATA SEQUENCE TTEGGLDVVG HFDAVRAACK QLADAGVRVS LFIDPDEAQI RAAHETGAPV DATA SEQUENCE IELHTGRYAD AHDAAEQQRE FERIATGVDA GIALGLKVNA GHGLHYTNVQ DATA SEQUENCE AIAALPGIAE LNIGHAIVAH AVFVGWDNAV REMKAIMVAA RVAALH 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.584 177.584 -0.000 0.000 1.274 9 A CA 0.000 52.037 52.037 0.000 0.000 0.836 9 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 10 A N 2.084 124.905 122.820 0.002 0.000 1.972 10 A HA 0.365 4.685 4.320 0.001 0.000 0.219 10 A C 0.947 178.524 177.584 -0.011 0.000 1.169 10 A CA 2.111 54.148 52.037 -0.001 0.000 0.635 10 A CB -0.119 18.884 19.000 0.004 0.000 0.810 10 A HN 1.798 nan 8.150 nan 0.000 0.446 11 I N -1.199 119.364 120.570 -0.012 0.000 2.787 11 I HA 0.307 4.477 4.170 0.001 0.000 0.294 11 I C -2.186 173.921 176.117 -0.017 0.000 1.365 11 I CA -0.972 60.318 61.300 -0.016 0.000 1.029 11 I CB 1.953 39.942 38.000 -0.020 0.000 1.313 11 I HN -0.069 nan 8.210 nan 0.000 0.431 12 D N 6.181 126.570 120.400 -0.018 0.000 2.225 12 D HA 0.458 5.099 4.640 0.001 0.000 0.249 12 D C -0.878 175.408 176.300 -0.024 0.000 1.052 12 D CA 0.044 54.032 54.000 -0.020 0.000 0.909 12 D CB 2.228 43.017 40.800 -0.018 0.000 1.186 12 D HN 0.319 nan 8.370 nan 0.000 0.431 13 L N 1.251 122.457 121.223 -0.027 0.000 2.319 13 L HA 0.609 4.949 4.340 0.001 0.000 0.281 13 L C -0.140 176.714 176.870 -0.027 0.000 1.005 13 L CA -0.411 54.408 54.840 -0.033 0.000 0.828 13 L CB 1.495 43.526 42.059 -0.047 0.000 1.227 13 L HN 0.327 nan 8.230 nan 0.000 0.415 14 G N 4.559 113.347 108.800 -0.020 0.000 2.332 14 G HA2 0.554 4.515 3.960 0.001 0.000 0.310 14 G HA3 0.554 4.515 3.960 0.001 0.000 0.310 14 G C -1.209 173.689 174.900 -0.004 0.000 1.123 14 G CA -0.443 44.651 45.100 -0.009 0.000 0.873 14 G HN 0.488 nan 8.290 nan 0.000 0.460 15 V N 3.857 123.780 119.914 0.015 0.000 2.370 15 V HA 0.236 4.357 4.120 0.001 0.000 0.283 15 V C -0.010 176.138 176.094 0.089 0.000 1.023 15 V CA -1.208 61.116 62.300 0.040 0.000 0.857 15 V CB 1.348 33.195 31.823 0.039 0.000 0.985 15 V HN 0.777 nan 8.190 nan 0.000 0.443 16 N N 5.158 123.907 118.700 0.081 0.000 2.419 16 N HA 0.244 4.985 4.740 0.001 0.000 0.264 16 N C 0.599 176.170 175.510 0.102 0.000 1.031 16 N CA -0.390 52.692 53.050 0.054 0.000 0.951 16 N CB 1.534 40.021 38.487 0.001 0.000 1.101 16 N HN 0.764 nan 8.380 nan 0.000 0.488 17 I N -0.085 120.521 120.570 0.060 0.000 3.875 17 I HA 0.198 4.369 4.170 0.001 0.000 0.329 17 I C 0.319 176.377 176.117 -0.098 0.000 1.295 17 I CA -0.269 61.053 61.300 0.037 0.000 1.129 17 I CB 0.123 38.132 38.000 0.015 0.000 1.008 17 I HN 0.143 nan 8.210 nan 0.000 0.413 18 D N 1.758 122.018 120.400 -0.234 0.000 2.116 18 D HA -0.217 4.424 4.640 0.001 0.000 0.193 18 D C 1.843 177.884 176.300 -0.431 0.000 0.998 18 D CA 1.701 55.370 54.000 -0.553 0.000 0.836 18 D CB -0.354 39.832 40.800 -1.024 0.000 0.951 18 D HN 0.509 nan 8.370 nan 0.000 0.449 19 H N -0.322 118.677 119.070 -0.118 0.000 2.551 19 H HA 0.113 4.669 4.556 0.001 0.000 0.266 19 H C 2.136 177.447 175.328 -0.028 0.000 0.977 19 H CA 0.004 56.041 56.048 -0.017 0.000 1.163 19 H CB 0.108 29.935 29.762 0.109 0.000 1.381 19 H HN 0.023 nan 8.280 nan 0.000 0.581 20 V N 0.899 120.819 119.914 0.010 0.000 2.307 20 V HA -0.222 3.898 4.120 0.001 0.000 0.245 20 V C 2.777 178.845 176.094 -0.044 0.000 1.045 20 V CA 1.618 63.868 62.300 -0.084 0.000 1.024 20 V CB -0.988 30.691 31.823 -0.240 0.000 0.651 20 V HN 0.438 nan 8.190 nan 0.000 0.449 21 A N -0.146 122.650 122.820 -0.041 0.000 1.978 21 A HA -0.252 4.068 4.320 0.001 0.000 0.220 21 A C 2.376 180.000 177.584 0.067 0.000 1.170 21 A CA 2.542 54.581 52.037 0.003 0.000 0.636 21 A CB -1.001 18.010 19.000 0.019 0.000 0.810 21 A HN 0.524 nan 8.150 nan 0.000 0.448 22 T N 0.070 114.697 114.554 0.123 0.000 2.720 22 T HA -0.128 4.222 4.350 0.001 0.000 0.268 22 T C 1.776 176.533 174.700 0.095 0.000 1.037 22 T CA 1.470 63.674 62.100 0.173 0.000 1.144 22 T CB -0.299 68.750 68.868 0.302 0.000 0.864 22 T HN 0.228 nan 8.240 nan 0.000 0.444 23 L N 1.326 122.588 121.223 0.065 0.000 2.017 23 L HA 0.030 4.371 4.340 0.001 0.000 0.208 23 L C 2.568 179.448 176.870 0.017 0.000 1.073 23 L CA 1.634 56.491 54.840 0.029 0.000 0.745 23 L CB -0.933 41.129 42.059 0.005 0.000 0.894 23 L HN 0.168 nan 8.230 nan 0.000 0.432 24 R N -0.496 120.007 120.500 0.006 0.000 2.083 24 R HA -0.188 4.153 4.340 0.001 0.000 0.237 24 R C 1.836 178.136 176.300 -0.001 0.000 1.137 24 R CA 1.827 57.923 56.100 -0.007 0.000 0.951 24 R CB -0.161 30.117 30.300 -0.037 0.000 0.851 24 R HN 0.393 nan 8.270 nan 0.000 0.434 25 N N 0.547 119.254 118.700 0.011 0.000 2.381 25 N HA -0.089 4.651 4.740 0.001 0.000 0.182 25 N C 1.320 176.837 175.510 0.013 0.000 1.025 25 N CA 1.159 54.215 53.050 0.010 0.000 0.888 25 N CB -0.207 38.293 38.487 0.021 0.000 0.965 25 N HN 0.338 nan 8.380 nan 0.000 0.438 26 A N 0.211 123.043 122.820 0.020 0.000 2.067 26 A HA -0.037 4.283 4.320 0.001 0.000 0.219 26 A C 2.259 179.850 177.584 0.012 0.000 1.158 26 A CA 1.282 53.330 52.037 0.018 0.000 0.661 26 A CB -0.116 18.897 19.000 0.022 0.000 0.801 26 A HN 0.182 nan 8.150 nan 0.000 0.452 27 R N -2.374 118.133 120.500 0.011 0.000 2.225 27 R HA 0.297 4.637 4.340 0.001 0.000 0.194 27 R C 1.299 177.603 176.300 0.007 0.000 0.949 27 R CA 1.495 57.602 56.100 0.012 0.000 1.088 27 R CB 0.037 30.349 30.300 0.020 0.000 1.106 27 R HN 0.748 nan 8.270 nan 0.000 0.566 28 G N 0.019 108.818 108.800 -0.001 0.000 2.194 28 G HA2 -0.309 3.652 3.960 0.001 0.000 0.236 28 G HA3 -0.309 3.652 3.960 0.001 0.000 0.236 28 G C 0.346 175.233 174.900 -0.020 0.000 0.987 28 G CA 0.570 45.663 45.100 -0.011 0.000 0.635 28 G HN 0.672 nan 8.290 nan 0.000 0.520 29 T N -1.894 112.654 114.554 -0.009 0.000 2.771 29 T HA 0.674 5.025 4.350 0.001 0.000 0.290 29 T C 1.727 176.343 174.700 -0.140 0.000 1.005 29 T CA 0.588 62.673 62.100 -0.023 0.000 0.944 29 T CB 1.418 70.341 68.868 0.092 0.000 1.147 29 T HN 1.360 nan 8.240 nan 0.000 0.534 30 A N -0.601 122.009 122.820 -0.351 0.000 2.206 30 A HA 0.265 4.585 4.320 0.001 0.000 0.211 30 A C 0.020 177.202 177.584 -0.671 0.000 1.158 30 A CA 0.163 51.842 52.037 -0.597 0.000 0.761 30 A CB -0.867 17.635 19.000 -0.830 0.000 0.801 30 A HN 0.749 nan 8.150 nan 0.000 0.473 31 Y N -0.112 120.164 120.300 -0.039 0.000 2.429 31 Y HA 0.472 5.022 4.550 0.001 0.000 0.342 31 Y C -2.256 173.612 175.900 -0.054 0.000 1.004 31 Y CA -3.033 55.036 58.100 -0.052 0.000 1.075 31 Y CB 1.221 39.653 38.460 -0.047 0.000 1.214 31 Y HN 0.004 nan 8.280 nan 0.000 0.455 32 P HA -0.008 nan 4.420 nan 0.000 0.271 32 P C -0.862 176.413 177.300 -0.042 0.000 1.216 32 P CA -0.122 63.003 63.100 0.042 0.000 0.776 32 P CB 1.121 32.788 31.700 -0.054 0.000 0.881 33 D N 3.393 123.769 120.400 -0.040 0.000 2.347 33 D HA 0.188 4.829 4.640 0.001 0.000 0.235 33 D C -1.659 174.558 176.300 -0.137 0.000 1.149 33 D CA -2.466 51.473 54.000 -0.103 0.000 0.850 33 D CB 0.695 41.452 40.800 -0.071 0.000 1.061 33 D HN 0.056 nan 8.370 nan 0.000 0.487 34 P HA -0.133 nan 4.420 nan 0.000 0.219 34 P C 1.400 178.639 177.300 -0.101 0.000 1.146 34 P CA 0.474 63.490 63.100 -0.140 0.000 0.808 34 P CB 0.374 32.017 31.700 -0.096 0.000 0.779 35 V N -0.137 119.732 119.914 -0.074 0.000 2.379 35 V HA -0.190 3.931 4.120 0.001 0.000 0.245 35 V C 2.660 178.734 176.094 -0.033 0.000 1.044 35 V CA 1.686 63.962 62.300 -0.040 0.000 1.036 35 V CB -0.948 30.855 31.823 -0.033 0.000 0.664 35 V HN 0.071 nan 8.190 nan 0.000 0.453 36 R N 0.408 120.875 120.500 -0.054 0.000 2.066 36 R HA -0.135 4.205 4.340 0.001 0.000 0.232 36 R C 2.342 178.596 176.300 -0.075 0.000 1.131 36 R CA 1.593 57.666 56.100 -0.043 0.000 0.955 36 R CB -0.472 29.804 30.300 -0.040 0.000 0.851 36 R HN 0.460 nan 8.270 nan 0.000 0.432 37 A N 0.849 123.537 122.820 -0.221 0.000 1.908 37 A HA -0.169 4.152 4.320 0.001 0.000 0.218 37 A C 2.350 179.982 177.584 0.080 0.000 1.181 37 A CA 1.879 53.659 52.037 -0.429 0.000 0.627 37 A CB -0.820 17.663 19.000 -0.861 0.000 0.818 37 A HN 0.569 nan 8.150 nan 0.000 0.445 38 A N -0.200 122.656 122.820 0.059 0.000 1.845 38 A HA -0.045 4.276 4.320 0.001 0.000 0.215 38 A C 2.166 179.835 177.584 0.142 0.000 1.195 38 A CA 1.550 53.667 52.037 0.133 0.000 0.616 38 A CB -0.713 18.326 19.000 0.064 0.000 0.832 38 A HN 0.478 nan 8.150 nan 0.000 0.443 39 L N -0.834 120.445 121.223 0.094 0.000 2.131 39 L HA -0.151 4.189 4.340 0.001 0.000 0.210 39 L C 2.935 179.874 176.870 0.115 0.000 1.092 39 L CA 0.980 55.871 54.840 0.084 0.000 0.759 39 L CB -0.473 41.619 42.059 0.055 0.000 0.903 39 L HN 0.442 nan 8.230 nan 0.000 0.435 40 A N -0.183 122.737 122.820 0.167 0.000 2.016 40 A HA 0.066 4.387 4.320 0.001 0.000 0.217 40 A C 2.501 180.243 177.584 0.263 0.000 1.162 40 A CA 1.175 53.342 52.037 0.217 0.000 0.662 40 A CB -0.396 18.763 19.000 0.265 0.000 0.812 40 A HN 0.352 nan 8.150 nan 0.000 0.450 41 A N 0.184 123.218 122.820 0.356 0.000 1.929 41 A HA -0.111 4.209 4.320 0.001 0.000 0.216 41 A C 1.862 179.491 177.584 0.076 0.000 1.176 41 A CA 1.433 53.584 52.037 0.190 0.000 0.628 41 A CB -0.399 18.762 19.000 0.269 0.000 0.816 41 A HN 0.608 nan 8.150 nan 0.000 0.444 42 E N 0.067 120.321 120.200 0.090 0.000 2.077 42 E HA -0.178 4.172 4.350 0.001 0.000 0.193 42 E C 1.221 177.843 176.600 0.036 0.000 0.989 42 E CA 1.109 57.536 56.400 0.045 0.000 0.800 42 E CB -0.216 29.508 29.700 0.041 0.000 0.746 42 E HN 0.507 nan 8.360 nan 0.000 0.452 43 D N 0.537 120.969 120.400 0.053 0.000 2.218 43 D HA -0.110 4.530 4.640 0.001 0.000 0.204 43 D C 1.484 177.801 176.300 0.028 0.000 0.976 43 D CA 1.030 55.056 54.000 0.043 0.000 0.853 43 D CB -0.047 40.787 40.800 0.057 0.000 0.939 43 D HN 0.145 nan 8.370 nan 0.000 0.481 44 A N -0.621 122.211 122.820 0.020 0.000 2.275 44 A HA 0.466 4.787 4.320 0.001 0.000 0.212 44 A C 1.622 179.192 177.584 -0.024 0.000 1.201 44 A CA 0.883 52.913 52.037 -0.011 0.000 0.843 44 A CB 0.081 19.050 19.000 -0.052 0.000 0.873 44 A HN 0.231 nan 8.150 nan 0.000 0.492 45 G N -2.063 106.728 108.800 -0.014 0.000 2.168 45 G HA2 0.163 4.123 3.960 0.001 0.000 0.197 45 G HA3 0.163 4.123 3.960 0.001 0.000 0.197 45 G C 0.388 175.274 174.900 -0.024 0.000 0.997 45 G CA 0.018 45.108 45.100 -0.017 0.000 0.658 45 G HN 1.489 nan 8.290 nan 0.000 0.513 46 A N 0.268 123.071 122.820 -0.028 0.000 2.462 46 A HA 0.532 4.853 4.320 0.001 0.000 0.243 46 A C 1.081 178.654 177.584 -0.018 0.000 1.076 46 A CA 0.863 52.884 52.037 -0.026 0.000 0.773 46 A CB 0.298 19.289 19.000 -0.016 0.000 1.010 46 A HN 0.236 nan 8.150 nan 0.000 0.493 47 D N 0.476 120.862 120.400 -0.023 0.000 2.366 47 D HA 0.339 4.979 4.640 0.001 0.000 0.205 47 D C 0.503 176.780 176.300 -0.039 0.000 1.022 47 D CA 1.431 55.414 54.000 -0.029 0.000 0.868 47 D CB 0.453 41.236 40.800 -0.028 0.000 0.953 47 D HN 0.704 nan 8.370 nan 0.000 0.514 48 A N 0.449 123.253 122.820 -0.027 0.000 2.612 48 A HA 0.520 4.841 4.320 0.001 0.000 0.293 48 A C -1.657 175.929 177.584 0.004 0.000 1.075 48 A CA -0.598 51.422 52.037 -0.027 0.000 0.680 48 A CB 1.519 20.501 19.000 -0.029 0.000 1.279 48 A HN -0.080 nan 8.150 nan 0.000 0.411 49 I N 1.511 122.090 120.570 0.015 0.000 2.377 49 I HA 0.538 4.709 4.170 0.001 0.000 0.293 49 I C 0.068 176.205 176.117 0.034 0.000 0.987 49 I CA -0.188 61.138 61.300 0.043 0.000 1.185 49 I CB 1.114 39.148 38.000 0.057 0.000 1.341 49 I HN 0.595 nan 8.210 nan 0.000 0.455 50 T N 7.698 122.272 114.554 0.032 0.000 2.823 50 T HA 0.817 5.167 4.350 0.001 0.000 0.279 50 T C -0.211 174.497 174.700 0.012 0.000 0.998 50 T CA -0.584 61.525 62.100 0.014 0.000 0.994 50 T CB 1.648 70.514 68.868 -0.003 0.000 0.960 50 T HN 0.537 nan 8.240 nan 0.000 0.448 51 L N 0.735 121.967 121.223 0.015 0.000 2.466 51 L HA 0.597 4.938 4.340 0.001 0.000 0.258 51 L C -1.104 175.818 176.870 0.087 0.000 0.973 51 L CA -1.034 53.820 54.840 0.023 0.000 0.826 51 L CB 2.362 44.434 42.059 0.021 0.000 1.372 51 L HN 0.753 nan 8.230 nan 0.000 0.409 52 H N 3.990 123.047 119.070 -0.021 0.000 2.673 52 H HA 0.382 4.938 4.556 0.001 0.000 0.293 52 H C -1.119 174.268 175.328 0.098 0.000 1.065 52 H CA -0.800 55.267 56.048 0.032 0.000 1.236 52 H CB 1.592 31.377 29.762 0.038 0.000 1.389 52 H HN 0.676 nan 8.280 nan 0.000 0.481 53 L N 6.979 128.331 121.223 0.215 0.000 2.454 53 L HA 0.196 4.536 4.340 0.001 0.000 0.284 53 L C 0.119 176.992 176.870 0.005 0.000 1.139 53 L CA -0.037 54.846 54.840 0.071 0.000 0.911 53 L CB -0.324 41.770 42.059 0.060 0.000 1.262 53 L HN 0.702 nan 8.230 nan 0.000 0.453 54 R N 2.266 122.623 120.500 -0.238 0.000 2.679 54 R HA 0.004 4.344 4.340 0.001 0.000 0.269 54 R C 0.961 177.182 176.300 -0.131 0.000 1.076 54 R CA -0.296 55.624 56.100 -0.300 0.000 1.160 54 R CB 0.853 30.858 30.300 -0.491 0.000 1.054 54 R HN 0.559 nan 8.270 nan 0.000 0.507 55 E N 1.062 121.212 120.200 -0.083 0.000 2.107 55 E HA -0.186 4.164 4.350 0.001 0.000 0.191 55 E C 0.726 177.284 176.600 -0.070 0.000 0.982 55 E CA 1.465 57.834 56.400 -0.051 0.000 0.809 55 E CB 0.144 29.829 29.700 -0.025 0.000 0.756 55 E HN 0.631 nan 8.360 nan 0.000 0.459 56 D N -0.233 120.109 120.400 -0.097 0.000 2.363 56 D HA -0.103 4.537 4.640 0.001 0.000 0.226 56 D C 0.107 176.332 176.300 -0.124 0.000 1.020 56 D CA 0.083 54.024 54.000 -0.098 0.000 0.892 56 D CB -0.223 40.520 40.800 -0.095 0.000 0.900 56 D HN -0.050 nan 8.370 nan 0.000 0.531 57 R N -0.350 120.058 120.500 -0.153 0.000 3.416 57 R HA -0.210 4.130 4.340 0.001 0.000 0.263 57 R C 1.284 177.471 176.300 -0.189 0.000 1.053 57 R CA 0.700 56.709 56.100 -0.152 0.000 0.705 57 R CB -2.145 28.104 30.300 -0.086 0.000 1.124 57 R HN 0.264 nan 8.270 nan 0.000 0.444 58 R N -0.029 120.281 120.500 -0.317 0.000 2.083 58 R HA -0.203 4.138 4.340 0.001 0.000 0.237 58 R C 1.217 177.382 176.300 -0.225 0.000 1.137 58 R CA 2.490 58.407 56.100 -0.304 0.000 0.951 58 R CB 0.063 30.113 30.300 -0.417 0.000 0.851 58 R HN 0.747 nan 8.270 nan 0.000 0.434 59 H N -1.739 117.289 119.070 -0.069 0.000 3.022 59 H HA 0.273 4.829 4.556 0.001 0.000 0.180 59 H C 0.577 175.868 175.328 -0.062 0.000 1.111 59 H CA -0.706 55.312 56.048 -0.052 0.000 1.304 59 H CB -0.434 29.300 29.762 -0.048 0.000 1.290 59 H HN -0.142 nan 8.280 nan 0.000 0.441 60 I N 4.163 124.930 120.570 0.327 0.000 2.710 60 I HA 0.133 4.304 4.170 0.001 0.000 0.286 60 I C 0.547 176.686 176.117 0.037 0.000 1.181 60 I CA -0.117 61.260 61.300 0.128 0.000 1.430 60 I CB 0.641 38.718 38.000 0.128 0.000 1.367 60 I HN 0.366 nan 8.210 nan 0.000 0.577 61 V N 2.794 122.712 119.914 0.006 0.000 3.019 61 V HA 0.497 4.617 4.120 0.001 0.000 0.317 61 V C 0.666 176.753 176.094 -0.011 0.000 1.094 61 V CA -0.709 61.582 62.300 -0.015 0.000 1.000 61 V CB 1.597 33.405 31.823 -0.025 0.000 1.060 61 V HN 0.649 nan 8.190 nan 0.000 0.443 62 D N 2.064 122.455 120.400 -0.015 0.000 2.158 62 D HA -0.131 4.509 4.640 0.001 0.000 0.197 62 D C 2.067 178.361 176.300 -0.010 0.000 0.995 62 D CA 2.344 56.338 54.000 -0.010 0.000 0.846 62 D CB -0.257 40.536 40.800 -0.012 0.000 0.941 62 D HN 0.864 nan 8.370 nan 0.000 0.456 63 A N 0.887 123.697 122.820 -0.016 0.000 1.933 63 A HA -0.206 4.115 4.320 0.001 0.000 0.218 63 A C 1.727 179.300 177.584 -0.019 0.000 1.175 63 A CA 1.624 53.649 52.037 -0.019 0.000 0.628 63 A CB -0.403 18.581 19.000 -0.027 0.000 0.814 63 A HN 0.057 nan 8.150 nan 0.000 0.444 64 D N -0.025 120.364 120.400 -0.019 0.000 2.104 64 D HA -0.133 4.507 4.640 0.001 0.000 0.194 64 D C 2.113 178.409 176.300 -0.005 0.000 0.994 64 D CA 1.704 55.694 54.000 -0.017 0.000 0.830 64 D CB -0.511 40.279 40.800 -0.015 0.000 0.959 64 D HN 0.260 nan 8.370 nan 0.000 0.452 65 V N 1.124 121.039 119.914 0.002 0.000 2.295 65 V HA -0.222 3.899 4.120 0.001 0.000 0.246 65 V C 2.496 178.595 176.094 0.007 0.000 1.049 65 V CA 1.637 63.943 62.300 0.010 0.000 1.024 65 V CB -0.438 31.394 31.823 0.014 0.000 0.648 65 V HN 0.107 nan 8.190 nan 0.000 0.447 66 R N -0.178 120.323 120.500 0.001 0.000 2.092 66 R HA -0.112 4.229 4.340 0.001 0.000 0.231 66 R C 2.416 178.716 176.300 -0.000 0.000 1.119 66 R CA 1.828 57.928 56.100 -0.001 0.000 0.970 66 R CB -0.727 29.570 30.300 -0.005 0.000 0.864 66 R HN 0.506 nan 8.270 nan 0.000 0.440 67 T N 1.512 116.064 114.554 -0.003 0.000 2.708 67 T HA -0.116 4.234 4.350 0.001 0.000 0.266 67 T C 1.649 176.351 174.700 0.005 0.000 1.037 67 T CA 0.961 63.059 62.100 -0.003 0.000 1.146 67 T CB -0.170 68.691 68.868 -0.012 0.000 0.865 67 T HN 0.026 nan 8.240 nan 0.000 0.435 68 L N 1.206 122.434 121.223 0.008 0.000 2.109 68 L HA 0.130 4.470 4.340 0.001 0.000 0.207 68 L C 2.451 179.340 176.870 0.032 0.000 1.086 68 L CA 1.446 56.298 54.840 0.019 0.000 0.760 68 L CB -0.687 41.384 42.059 0.020 0.000 0.910 68 L HN 0.022 nan 8.230 nan 0.000 0.437 69 R N 0.706 121.223 120.500 0.028 0.000 2.094 69 R HA -0.121 4.219 4.340 0.001 0.000 0.239 69 R C -0.799 175.526 176.300 0.041 0.000 1.137 69 R CA 2.191 58.313 56.100 0.036 0.000 0.943 69 R CB -1.859 28.451 30.300 0.016 0.000 0.850 69 R HN 0.302 nan 8.270 nan 0.000 0.433 70 P HA 0.039 nan 4.420 nan 0.000 0.241 70 P C 0.272 177.593 177.300 0.035 0.000 1.191 70 P CA 0.956 64.072 63.100 0.027 0.000 0.771 70 P CB 0.182 31.891 31.700 0.014 0.000 0.929 71 R N -0.818 119.704 120.500 0.037 0.000 2.175 71 R HA 0.151 4.491 4.340 0.001 0.000 0.202 71 R C 0.496 176.822 176.300 0.044 0.000 1.018 71 R CA -0.040 56.081 56.100 0.035 0.000 1.029 71 R CB -0.703 29.613 30.300 0.027 0.000 0.959 71 R HN 0.011 nan 8.270 nan 0.000 0.480 72 V N 2.911 122.858 119.914 0.055 0.000 2.742 72 V HA -0.197 3.924 4.120 0.001 0.000 0.302 72 V C 1.581 177.705 176.094 0.050 0.000 1.133 72 V CA 1.715 64.050 62.300 0.058 0.000 1.284 72 V CB 0.583 32.459 31.823 0.089 0.000 0.850 72 V HN 0.506 nan 8.190 nan 0.000 0.494 73 K N 3.096 123.510 120.400 0.024 0.000 2.360 73 K HA 0.170 4.490 4.320 0.001 0.000 0.196 73 K C 1.287 177.875 176.600 -0.021 0.000 1.049 73 K CA 0.816 57.110 56.287 0.013 0.000 1.049 73 K CB 0.283 32.793 32.500 0.017 0.000 0.881 73 K HN 0.900 nan 8.250 nan 0.000 0.542 74 T N -2.271 112.249 114.554 -0.057 0.000 2.818 74 T HA 0.466 4.817 4.350 0.001 0.000 0.177 74 T C 0.378 174.896 174.700 -0.304 0.000 0.760 74 T CA -0.257 61.773 62.100 -0.118 0.000 1.490 74 T CB 0.341 69.162 68.868 -0.079 0.000 2.555 74 T HN 0.215 nan 8.240 nan 0.000 0.410 75 R N 0.051 120.361 120.500 -0.317 0.000 2.673 75 R HA 0.572 4.912 4.340 0.001 0.000 0.281 75 R C -1.178 175.024 176.300 -0.163 0.000 0.991 75 R CA -0.627 55.135 56.100 -0.564 0.000 0.896 75 R CB 2.433 32.513 30.300 -0.367 0.000 1.201 75 R HN 0.578 nan 8.270 nan 0.000 0.457 76 M N 2.425 122.076 119.600 0.085 0.000 2.209 76 M HA 0.341 4.822 4.480 0.001 0.000 0.355 76 M C -1.028 175.345 176.300 0.122 0.000 1.171 76 M CA -0.399 54.986 55.300 0.142 0.000 1.069 76 M CB 1.066 33.779 32.600 0.188 0.000 1.622 76 M HN 0.436 nan 8.290 nan 0.000 0.459 77 N N 5.615 124.352 118.700 0.060 0.000 2.518 77 N HA 0.335 5.076 4.740 0.001 0.000 0.254 77 N C -2.006 173.518 175.510 0.023 0.000 0.979 77 N CA -0.406 52.668 53.050 0.039 0.000 0.930 77 N CB 1.020 39.517 38.487 0.017 0.000 1.152 77 N HN 0.858 nan 8.380 nan 0.000 0.505 78 L N 2.560 123.796 121.223 0.023 0.000 2.260 78 L HA 0.367 4.707 4.340 0.001 0.000 0.289 78 L C -0.043 176.817 176.870 -0.016 0.000 1.057 78 L CA -0.488 54.363 54.840 0.017 0.000 0.811 78 L CB 0.603 42.677 42.059 0.024 0.000 1.184 78 L HN 0.539 nan 8.230 nan 0.000 0.429 79 E N 3.889 124.063 120.200 -0.042 0.000 2.259 79 E HA 0.351 4.702 4.350 0.001 0.000 0.281 79 E C -0.703 175.846 176.600 -0.086 0.000 1.027 79 E CA -0.316 55.979 56.400 -0.174 0.000 0.838 79 E CB 1.163 30.620 29.700 -0.404 0.000 1.066 79 E HN 0.663 nan 8.360 nan 0.000 0.401 80 C N 0.381 119.618 119.300 -0.105 0.000 3.321 80 C HA 0.849 5.309 4.460 0.001 0.000 0.329 80 C C -0.008 174.976 174.990 -0.010 0.000 1.394 80 C CA -1.052 57.976 59.018 0.017 0.000 1.291 80 C CB 0.290 28.056 27.740 0.043 0.000 1.606 80 C HN 0.810 nan 8.230 nan 0.000 0.463 81 A N 0.547 123.396 122.820 0.049 0.000 2.287 81 A HA 0.643 4.963 4.320 0.001 0.000 0.273 81 A C -0.028 177.558 177.584 0.003 0.000 1.091 81 A CA -0.372 51.680 52.037 0.025 0.000 0.817 81 A CB 0.166 19.193 19.000 0.045 0.000 1.069 81 A HN 1.632 nan 8.150 nan 0.000 0.492 82 V N 2.457 122.364 119.914 -0.011 0.000 2.174 82 V HA 0.339 4.460 4.120 0.001 0.000 0.259 82 V C 0.241 176.334 176.094 -0.002 0.000 1.261 82 V CA 0.536 62.828 62.300 -0.013 0.000 1.137 82 V CB -0.909 30.900 31.823 -0.024 0.000 1.290 82 V HN 1.020 nan 8.190 nan 0.000 0.486 83 T N 1.048 115.603 114.554 0.003 0.000 2.903 83 T HA 0.508 4.858 4.350 0.001 0.000 0.299 83 T C -2.203 172.499 174.700 0.003 0.000 1.093 83 T CA -1.949 60.155 62.100 0.007 0.000 1.002 83 T CB 2.459 71.332 68.868 0.009 0.000 1.127 83 T HN 0.078 nan 8.240 nan 0.000 0.488 84 P HA -0.153 nan 4.420 nan 0.000 0.215 84 P C 1.481 178.780 177.300 -0.001 0.000 1.157 84 P CA 1.174 64.273 63.100 -0.000 0.000 0.874 84 P CB 0.179 31.879 31.700 0.000 0.000 0.790 85 E N -0.973 119.227 120.200 -0.000 0.000 2.049 85 E HA -0.216 4.134 4.350 0.001 0.000 0.198 85 E C 1.760 178.360 176.600 -0.000 0.000 1.007 85 E CA 1.662 58.061 56.400 -0.001 0.000 0.809 85 E CB -0.257 29.442 29.700 -0.002 0.000 0.749 85 E HN 0.008 nan 8.360 nan 0.000 0.450 86 M N 0.149 119.751 119.600 0.004 0.000 2.156 86 M HA -0.056 4.425 4.480 0.001 0.000 0.264 86 M C 2.453 178.757 176.300 0.006 0.000 1.067 86 M CA 0.999 56.304 55.300 0.009 0.000 1.131 86 M CB -0.982 31.630 32.600 0.020 0.000 1.368 86 M HN 0.176 nan 8.290 nan 0.000 0.416 87 L N 0.213 121.437 121.223 0.001 0.000 2.083 87 L HA -0.235 4.106 4.340 0.001 0.000 0.209 87 L C 1.941 178.807 176.870 -0.006 0.000 1.083 87 L CA 0.990 55.828 54.840 -0.004 0.000 0.752 87 L CB -0.756 41.298 42.059 -0.008 0.000 0.899 87 L HN 0.249 nan 8.230 nan 0.000 0.433 88 D N 0.045 120.442 120.400 -0.005 0.000 2.149 88 D HA -0.100 4.540 4.640 0.001 0.000 0.201 88 D C 2.291 178.587 176.300 -0.006 0.000 0.972 88 D CA 1.037 55.033 54.000 -0.007 0.000 0.835 88 D CB -0.041 40.756 40.800 -0.006 0.000 0.966 88 D HN 0.284 nan 8.370 nan 0.000 0.476 89 I N 1.194 121.761 120.570 -0.004 0.000 2.179 89 I HA -0.271 3.900 4.170 0.001 0.000 0.242 89 I C 2.427 178.542 176.117 -0.003 0.000 1.088 89 I CA 1.066 62.364 61.300 -0.003 0.000 1.357 89 I CB -0.217 37.784 38.000 0.001 0.000 1.051 89 I HN -0.062 nan 8.210 nan 0.000 0.409 90 A N -0.045 122.774 122.820 -0.002 0.000 1.908 90 A HA -0.250 4.070 4.320 0.001 0.000 0.218 90 A C 2.409 179.986 177.584 -0.012 0.000 1.181 90 A CA 2.001 54.035 52.037 -0.003 0.000 0.627 90 A CB -1.244 17.755 19.000 -0.002 0.000 0.818 90 A HN 0.569 nan 8.150 nan 0.000 0.445 91 C N -0.873 118.419 119.300 -0.013 0.000 2.435 91 C HA -0.025 4.435 4.460 0.001 0.000 0.279 91 C C 2.593 177.571 174.990 -0.019 0.000 1.321 91 C CA 0.987 59.995 59.018 -0.017 0.000 1.752 91 C CB -1.172 26.559 27.740 -0.015 0.000 1.959 91 C HN 0.798 nan 8.230 nan 0.000 0.500 92 E N 0.954 121.144 120.200 -0.015 0.000 2.047 92 E HA -0.153 4.197 4.350 0.001 0.000 0.191 92 E C 1.895 178.484 176.600 -0.020 0.000 0.987 92 E CA 1.196 57.587 56.400 -0.016 0.000 0.799 92 E CB -0.100 29.593 29.700 -0.012 0.000 0.752 92 E HN 0.629 nan 8.360 nan 0.000 0.449 93 I N 0.284 120.843 120.570 -0.018 0.000 2.500 93 I HA -0.094 4.077 4.170 0.001 0.000 0.252 93 I C 0.458 176.551 176.117 -0.040 0.000 1.142 93 I CA 0.513 61.800 61.300 -0.021 0.000 1.451 93 I CB -0.065 37.929 38.000 -0.010 0.000 1.093 93 I HN 0.077 nan 8.210 nan 0.000 0.430 94 R N -0.312 120.162 120.500 -0.043 0.000 3.267 94 R HA -0.125 4.216 4.340 0.001 0.000 0.254 94 R C -2.343 173.892 176.300 -0.109 0.000 0.993 94 R CA -0.271 55.788 56.100 -0.068 0.000 0.670 94 R CB -2.065 28.189 30.300 -0.077 0.000 1.125 94 R HN 0.305 nan 8.270 nan 0.000 0.434 95 P HA -0.047 nan 4.420 nan 0.000 0.270 95 P C 0.305 177.566 177.300 -0.065 0.000 1.223 95 P CA 0.146 63.219 63.100 -0.044 0.000 0.785 95 P CB 0.469 32.185 31.700 0.027 0.000 0.923 96 H N -1.195 117.877 119.070 0.003 0.000 2.387 96 H HA 0.019 4.576 4.556 0.001 0.000 0.299 96 H C 0.511 175.839 175.328 0.001 0.000 1.090 96 H CA 1.473 57.523 56.048 0.003 0.000 1.332 96 H CB 0.013 29.778 29.762 0.005 0.000 1.386 96 H HN 0.442 nan 8.280 nan 0.000 0.516 97 D N -0.823 119.659 120.400 0.136 0.000 2.671 97 D HA 0.606 5.247 4.640 0.001 0.000 0.232 97 D C -0.824 175.500 176.300 0.041 0.000 1.114 97 D CA -0.461 53.582 54.000 0.071 0.000 0.858 97 D CB 2.664 43.500 40.800 0.061 0.000 1.544 97 D HN 0.220 nan 8.370 nan 0.000 0.471 98 A N 0.679 123.511 122.820 0.019 0.000 2.449 98 A HA 0.566 4.886 4.320 0.001 0.000 0.302 98 A C -1.253 176.326 177.584 -0.008 0.000 1.048 98 A CA -0.597 51.441 52.037 0.002 0.000 0.708 98 A CB 1.802 20.800 19.000 -0.003 0.000 1.274 98 A HN 0.610 nan 8.150 nan 0.000 0.410 99 C N 3.559 122.840 119.300 -0.031 0.000 2.340 99 C HA 0.688 5.148 4.460 0.001 0.000 0.323 99 C C -0.558 174.395 174.990 -0.063 0.000 1.260 99 C CA -0.663 58.334 59.018 -0.036 0.000 1.464 99 C CB -0.713 26.995 27.740 -0.054 0.000 2.156 99 C HN 0.754 nan 8.230 nan 0.000 0.476 100 L N 7.244 128.451 121.223 -0.026 0.000 2.281 100 L HA 0.629 4.970 4.340 0.001 0.000 0.285 100 L C 0.160 177.021 176.870 -0.017 0.000 1.074 100 L CA -0.150 54.670 54.840 -0.032 0.000 0.817 100 L CB 0.877 42.926 42.059 -0.016 0.000 1.168 100 L HN 0.624 nan 8.230 nan 0.000 0.434 101 V N 1.764 121.635 119.914 -0.071 0.000 3.040 101 V HA 0.711 4.832 4.120 0.001 0.000 0.312 101 V C -2.610 173.473 176.094 -0.018 0.000 1.115 101 V CA -2.246 60.019 62.300 -0.058 0.000 0.998 101 V CB 1.864 33.500 31.823 -0.313 0.000 1.042 101 V HN 0.514 nan 8.190 nan 0.000 0.433 102 P HA 0.488 nan 4.420 nan 0.000 0.282 102 P C -0.463 176.866 177.300 0.049 0.000 1.249 102 P CA -0.066 63.045 63.100 0.020 0.000 0.806 102 P CB 1.905 33.625 31.700 0.033 0.000 0.984 103 E N 0.584 120.809 120.200 0.042 0.000 2.541 103 E HA 0.126 4.477 4.350 0.001 0.000 0.219 103 E C 0.016 176.636 176.600 0.032 0.000 0.922 103 E CA 0.066 56.499 56.400 0.056 0.000 1.095 103 E CB 0.606 30.341 29.700 0.059 0.000 1.112 103 E HN 0.412 nan 8.360 nan 0.000 0.516 104 K N 0.619 121.031 120.400 0.020 0.000 2.259 104 K HA 0.264 4.585 4.320 0.001 0.000 0.249 104 K C 0.620 177.236 176.600 0.027 0.000 0.942 104 K CA -0.526 55.774 56.287 0.022 0.000 0.816 104 K CB 1.601 34.113 32.500 0.021 0.000 1.155 104 K HN -0.063 nan 8.250 nan 0.000 0.428 105 R N 0.338 120.859 120.500 0.036 0.000 2.159 105 R HA -0.144 4.196 4.340 0.001 0.000 0.237 105 R C 1.213 177.546 176.300 0.054 0.000 1.131 105 R CA 2.213 58.339 56.100 0.044 0.000 0.982 105 R CB -0.412 29.915 30.300 0.044 0.000 0.868 105 R HN 0.512 nan 8.270 nan 0.000 0.453 106 S N 0.291 116.029 115.700 0.063 0.000 2.474 106 S HA -0.066 4.404 4.470 0.001 0.000 0.235 106 S C 1.362 176.038 174.600 0.127 0.000 0.997 106 S CA 1.009 59.278 58.200 0.114 0.000 0.949 106 S CB 0.012 63.288 63.200 0.127 0.000 0.766 106 S HN 0.562 nan 8.310 nan 0.000 0.517 107 E N 0.411 120.591 120.200 -0.033 0.000 2.447 107 E HA 0.205 4.555 4.350 0.001 0.000 0.195 107 E C -0.296 176.225 176.600 -0.132 0.000 1.028 107 E CA -0.116 56.120 56.400 -0.273 0.000 0.876 107 E CB 0.105 29.670 29.700 -0.224 0.000 0.885 107 E HN 0.594 nan 8.360 nan 0.000 0.500 108 L N -1.409 119.808 121.223 -0.009 0.000 2.333 108 L HA 0.509 4.849 4.340 0.001 0.000 0.269 108 L C 0.314 177.212 176.870 0.047 0.000 1.010 108 L CA -1.172 53.684 54.840 0.025 0.000 0.818 108 L CB 0.693 42.782 42.059 0.050 0.000 1.306 108 L HN -0.200 nan 8.230 nan 0.000 0.430 109 T N -2.713 111.866 114.554 0.042 0.000 2.754 109 T HA 0.274 4.624 4.350 0.001 0.000 0.286 109 T C 1.328 176.050 174.700 0.037 0.000 0.997 109 T CA 0.228 62.351 62.100 0.037 0.000 0.982 109 T CB 0.476 69.355 68.868 0.018 0.000 1.027 109 T HN 0.933 nan 8.240 nan 0.000 0.529 110 T N -2.057 112.513 114.554 0.027 0.000 2.833 110 T HA -0.116 4.234 4.350 0.001 0.000 0.269 110 T C 1.655 176.365 174.700 0.017 0.000 1.054 110 T CA 1.395 63.510 62.100 0.025 0.000 1.135 110 T CB -0.572 68.307 68.868 0.017 0.000 0.869 110 T HN 0.812 nan 8.240 nan 0.000 0.466 111 E N 1.484 121.681 120.200 -0.006 0.000 2.152 111 E HA 0.106 4.456 4.350 0.001 0.000 0.192 111 E C 1.705 178.310 176.600 0.008 0.000 0.983 111 E CA 0.834 57.204 56.400 -0.050 0.000 0.818 111 E CB -0.461 29.175 29.700 -0.107 0.000 0.758 111 E HN 0.706 nan 8.360 nan 0.000 0.467 112 G N -0.396 108.455 108.800 0.085 0.000 2.205 112 G HA2 -0.168 3.792 3.960 0.001 0.000 0.180 112 G HA3 -0.168 3.792 3.960 0.001 0.000 0.180 112 G C 0.393 175.402 174.900 0.182 0.000 1.004 112 G CA -0.106 45.099 45.100 0.174 0.000 0.670 112 G HN 0.565 nan 8.290 nan 0.000 0.496 113 G N -0.473 108.385 108.800 0.097 0.000 2.621 113 G HA2 0.525 4.485 3.960 0.001 0.000 0.271 113 G HA3 0.525 4.485 3.960 0.001 0.000 0.271 113 G C 0.350 175.242 174.900 -0.014 0.000 1.236 113 G CA -0.557 44.469 45.100 -0.124 0.000 0.958 113 G HN 0.687 nan 8.290 nan 0.000 0.512 114 L N 0.699 121.915 121.223 -0.011 0.000 2.462 114 L HA 0.036 4.377 4.340 0.001 0.000 0.272 114 L C 0.023 176.892 176.870 -0.002 0.000 1.166 114 L CA -0.264 54.580 54.840 0.006 0.000 0.880 114 L CB 0.669 42.741 42.059 0.022 0.000 1.142 114 L HN 0.448 nan 8.230 nan 0.000 0.473 115 D N 4.188 124.588 120.400 -0.000 0.000 2.541 115 D HA 0.022 4.662 4.640 0.001 0.000 0.231 115 D C 1.109 177.487 176.300 0.129 0.000 1.163 115 D CA -0.052 53.991 54.000 0.073 0.000 1.077 115 D CB 0.597 41.480 40.800 0.139 0.000 1.110 115 D HN 0.329 nan 8.370 nan 0.000 0.499 116 V N 2.768 122.744 119.914 0.104 0.000 2.427 116 V HA -0.204 3.916 4.120 0.001 0.000 0.248 116 V C 2.496 178.729 176.094 0.232 0.000 1.051 116 V CA 0.872 63.263 62.300 0.152 0.000 1.048 116 V CB -0.217 31.685 31.823 0.131 0.000 0.666 116 V HN 0.382 nan 8.190 nan 0.000 0.456 117 V N 1.114 121.128 119.914 0.168 0.000 2.261 117 V HA -0.199 3.922 4.120 0.001 0.000 0.246 117 V C 2.626 178.802 176.094 0.137 0.000 1.047 117 V CA 2.380 64.756 62.300 0.127 0.000 1.015 117 V CB -1.314 30.541 31.823 0.053 0.000 0.642 117 V HN 0.610 nan 8.190 nan 0.000 0.446 118 G N -1.696 107.191 108.800 0.146 0.000 2.509 118 G HA2 -0.158 3.802 3.960 0.001 0.000 0.218 118 G HA3 -0.158 3.802 3.960 0.001 0.000 0.218 118 G C 0.988 175.863 174.900 -0.041 0.000 1.124 118 G CA 0.493 45.635 45.100 0.069 0.000 0.776 118 G HN 0.691 nan 8.290 nan 0.000 0.547 119 H N -1.370 117.755 119.070 0.091 0.000 2.549 119 H HA 0.180 4.736 4.556 0.001 0.000 0.253 119 H C 0.909 176.294 175.328 0.096 0.000 1.170 119 H CA -0.802 55.291 56.048 0.076 0.000 0.943 119 H CB 0.190 29.978 29.762 0.043 0.000 1.849 119 H HN 0.254 nan 8.280 nan 0.000 0.603 120 F N 2.418 122.417 119.950 0.080 0.000 2.091 120 F HA -0.258 4.270 4.527 0.001 0.000 0.299 120 F C 1.815 177.637 175.800 0.035 0.000 1.103 120 F CA 1.779 59.807 58.000 0.047 0.000 1.228 120 F CB 0.206 39.218 39.000 0.020 0.000 0.984 120 F HN 0.123 nan 8.300 nan 0.000 0.477 121 D N 0.140 120.567 120.400 0.046 0.000 2.117 121 D HA -0.125 4.515 4.640 0.001 0.000 0.198 121 D C 2.399 178.642 176.300 -0.095 0.000 0.982 121 D CA 1.399 55.362 54.000 -0.062 0.000 0.828 121 D CB -0.589 40.237 40.800 0.043 0.000 0.967 121 D HN 0.388 nan 8.370 nan 0.000 0.464 122 A N 0.775 123.585 122.820 -0.018 0.000 1.908 122 A HA -0.152 4.169 4.320 0.001 0.000 0.218 122 A C 2.543 180.094 177.584 -0.055 0.000 1.181 122 A CA 1.366 53.399 52.037 -0.007 0.000 0.627 122 A CB -0.689 18.352 19.000 0.068 0.000 0.818 122 A HN 0.154 nan 8.150 nan 0.000 0.445 123 V N -0.217 119.646 119.914 -0.084 0.000 2.379 123 V HA -0.185 3.936 4.120 0.001 0.000 0.245 123 V C 2.595 178.567 176.094 -0.203 0.000 1.044 123 V CA 2.017 64.248 62.300 -0.116 0.000 1.036 123 V CB -0.813 30.962 31.823 -0.080 0.000 0.664 123 V HN 0.677 nan 8.190 nan 0.000 0.453 124 R N 0.578 120.846 120.500 -0.386 0.000 2.105 124 R HA -0.174 4.166 4.340 0.001 0.000 0.239 124 R C 2.235 178.410 176.300 -0.209 0.000 1.135 124 R CA 1.712 57.575 56.100 -0.396 0.000 0.967 124 R CB -0.415 29.484 30.300 -0.669 0.000 0.861 124 R HN 0.479 nan 8.270 nan 0.000 0.442 125 A N 0.629 123.351 122.820 -0.163 0.000 1.898 125 A HA -0.064 4.257 4.320 0.001 0.000 0.216 125 A C 2.355 179.896 177.584 -0.072 0.000 1.181 125 A CA 1.537 53.518 52.037 -0.094 0.000 0.620 125 A CB -0.732 18.229 19.000 -0.066 0.000 0.819 125 A HN 0.538 nan 8.150 nan 0.000 0.442 126 A N -0.861 121.916 122.820 -0.071 0.000 1.902 126 A HA -0.175 4.145 4.320 0.001 0.000 0.217 126 A C 2.285 179.839 177.584 -0.050 0.000 1.181 126 A CA 1.682 53.688 52.037 -0.051 0.000 0.623 126 A CB -1.309 17.665 19.000 -0.044 0.000 0.818 126 A HN 0.608 nan 8.150 nan 0.000 0.443 127 C N -0.655 118.605 119.300 -0.067 0.000 2.425 127 C HA -0.065 4.396 4.460 0.001 0.000 0.277 127 C C 2.711 177.673 174.990 -0.046 0.000 1.280 127 C CA 1.240 60.225 59.018 -0.056 0.000 1.744 127 C CB -0.796 26.901 27.740 -0.071 0.000 1.989 127 C HN 0.559 nan 8.230 nan 0.000 0.491 128 K N 0.722 121.090 120.400 -0.054 0.000 2.031 128 K HA -0.153 4.168 4.320 0.001 0.000 0.205 128 K C 2.235 178.816 176.600 -0.031 0.000 1.049 128 K CA 1.324 57.586 56.287 -0.042 0.000 0.939 128 K CB -0.535 31.938 32.500 -0.046 0.000 0.717 128 K HN 0.606 nan 8.250 nan 0.000 0.438 129 Q N 0.553 120.333 119.800 -0.032 0.000 2.061 129 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 129 Q C 2.211 178.198 176.000 -0.022 0.000 0.984 129 Q CA 1.538 57.326 55.803 -0.025 0.000 0.846 129 Q CB -0.054 28.669 28.738 -0.025 0.000 0.902 129 Q HN 0.268 nan 8.270 nan 0.000 0.421 130 L N -0.023 121.186 121.223 -0.023 0.000 2.109 130 L HA -0.069 4.271 4.340 0.001 0.000 0.207 130 L C 2.598 179.458 176.870 -0.017 0.000 1.086 130 L CA 0.788 55.617 54.840 -0.019 0.000 0.760 130 L CB -0.555 41.494 42.059 -0.017 0.000 0.910 130 L HN 0.273 nan 8.230 nan 0.000 0.437 131 A N -0.006 122.803 122.820 -0.017 0.000 1.933 131 A HA -0.232 4.088 4.320 0.001 0.000 0.218 131 A C 1.860 179.436 177.584 -0.014 0.000 1.175 131 A CA 1.982 54.011 52.037 -0.014 0.000 0.628 131 A CB -0.509 18.482 19.000 -0.014 0.000 0.814 131 A HN 0.339 nan 8.150 nan 0.000 0.444 132 D N 0.017 120.407 120.400 -0.016 0.000 2.218 132 D HA 0.015 4.655 4.640 0.001 0.000 0.204 132 D C 1.592 177.883 176.300 -0.016 0.000 0.976 132 D CA 1.318 55.309 54.000 -0.015 0.000 0.853 132 D CB -0.217 40.574 40.800 -0.015 0.000 0.939 132 D HN 0.435 nan 8.370 nan 0.000 0.481 133 A N -0.516 122.294 122.820 -0.018 0.000 2.411 133 A HA 0.502 4.823 4.320 0.001 0.000 0.251 133 A C 1.630 179.198 177.584 -0.026 0.000 1.317 133 A CA 0.592 52.616 52.037 -0.022 0.000 0.904 133 A CB -0.465 18.522 19.000 -0.022 0.000 0.993 133 A HN 0.180 nan 8.150 nan 0.000 0.504 134 G N -1.341 107.446 108.800 -0.021 0.000 2.168 134 G HA2 -0.226 3.734 3.960 0.001 0.000 0.263 134 G HA3 -0.226 3.734 3.960 0.001 0.000 0.263 134 G C 0.213 175.102 174.900 -0.019 0.000 0.977 134 G CA 0.346 45.433 45.100 -0.021 0.000 0.659 134 G HN 0.835 nan 8.290 nan 0.000 0.533 135 V N 1.412 121.317 119.914 -0.016 0.000 2.465 135 V HA 0.462 4.583 4.120 0.001 0.000 0.279 135 V C 1.043 177.140 176.094 0.005 0.000 1.045 135 V CA -0.847 61.449 62.300 -0.008 0.000 0.938 135 V CB 1.650 33.466 31.823 -0.011 0.000 0.986 135 V HN 0.315 nan 8.190 nan 0.000 0.467 136 R N 3.237 123.749 120.500 0.021 0.000 2.216 136 R HA 0.417 4.757 4.340 0.001 0.000 0.332 136 R C -1.098 175.214 176.300 0.020 0.000 1.056 136 R CA -0.141 55.974 56.100 0.024 0.000 0.901 136 R CB 1.180 31.502 30.300 0.037 0.000 1.039 136 R HN 0.544 nan 8.270 nan 0.000 0.456 137 V N 2.774 122.696 119.914 0.013 0.000 2.427 137 V HA 0.247 4.367 4.120 0.001 0.000 0.286 137 V C 0.348 176.451 176.094 0.015 0.000 1.034 137 V CA -0.386 61.919 62.300 0.008 0.000 0.893 137 V CB 1.709 33.531 31.823 -0.002 0.000 0.982 137 V HN 0.720 nan 8.190 nan 0.000 0.452 138 S N 5.160 120.870 115.700 0.016 0.000 2.532 138 S HA 0.794 5.264 4.470 0.001 0.000 0.301 138 S C -1.005 173.615 174.600 0.034 0.000 1.083 138 S CA -0.651 57.566 58.200 0.028 0.000 1.025 138 S CB 1.086 64.306 63.200 0.033 0.000 1.056 138 S HN 0.545 nan 8.310 nan 0.000 0.494 139 L N 4.083 125.334 121.223 0.046 0.000 2.313 139 L HA 0.530 4.871 4.340 0.001 0.000 0.283 139 L C -0.661 176.267 176.870 0.096 0.000 1.013 139 L CA -0.731 54.143 54.840 0.057 0.000 0.816 139 L CB 1.378 43.459 42.059 0.036 0.000 1.236 139 L HN 0.717 nan 8.230 nan 0.000 0.419 140 F N 6.364 126.283 119.950 -0.053 0.000 2.438 140 F HA 0.562 5.090 4.527 0.001 0.000 0.360 140 F C 0.018 175.789 175.800 -0.049 0.000 1.118 140 F CA -0.532 57.427 58.000 -0.068 0.000 1.164 140 F CB 0.314 39.244 39.000 -0.117 0.000 1.131 140 F HN 0.322 nan 8.300 nan 0.000 0.527 141 I N 2.263 122.569 120.570 -0.441 0.000 2.865 141 I HA 0.469 4.639 4.170 0.001 0.000 0.302 141 I C -1.029 174.886 176.117 -0.336 0.000 1.140 141 I CA -1.247 59.857 61.300 -0.326 0.000 1.021 141 I CB 1.788 39.712 38.000 -0.127 0.000 1.233 141 I HN 0.236 nan 8.210 nan 0.000 0.427 142 D N 4.753 125.024 120.400 -0.215 0.000 2.400 142 D HA 0.131 4.771 4.640 0.001 0.000 0.238 142 D C -2.167 174.059 176.300 -0.124 0.000 1.157 142 D CA -0.766 53.143 54.000 -0.152 0.000 0.889 142 D CB 0.462 41.195 40.800 -0.111 0.000 1.199 142 D HN 0.432 nan 8.370 nan 0.000 0.436 143 P HA 0.117 nan 4.420 nan 0.000 0.237 143 P C -0.904 176.347 177.300 -0.082 0.000 1.788 143 P CA -0.050 62.990 63.100 -0.100 0.000 1.061 143 P CB -0.308 31.326 31.700 -0.109 0.000 1.967 144 D N -0.012 120.346 120.400 -0.069 0.000 2.757 144 D HA 0.070 4.711 4.640 0.001 0.000 0.249 144 D C 1.074 177.350 176.300 -0.041 0.000 1.168 144 D CA -0.637 53.331 54.000 -0.052 0.000 0.870 144 D CB 1.621 42.393 40.800 -0.048 0.000 1.411 144 D HN 0.005 nan 8.370 nan 0.000 0.525 145 E N 2.984 123.162 120.200 -0.036 0.000 2.070 145 E HA -0.289 4.062 4.350 0.001 0.000 0.197 145 E C 1.544 178.132 176.600 -0.020 0.000 1.004 145 E CA 1.567 57.949 56.400 -0.030 0.000 0.805 145 E CB 0.033 29.715 29.700 -0.029 0.000 0.744 145 E HN 0.576 nan 8.360 nan 0.000 0.451 146 A N 0.650 123.460 122.820 -0.018 0.000 1.897 146 A HA -0.165 4.156 4.320 0.001 0.000 0.215 146 A C 2.131 179.716 177.584 0.001 0.000 1.181 146 A CA 1.147 53.176 52.037 -0.012 0.000 0.620 146 A CB -0.324 18.667 19.000 -0.015 0.000 0.821 146 A HN 0.251 nan 8.150 nan 0.000 0.443 147 Q N -0.137 119.663 119.800 -0.000 0.000 2.079 147 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 147 Q C 2.124 178.137 176.000 0.021 0.000 0.974 147 Q CA 1.304 57.115 55.803 0.013 0.000 0.840 147 Q CB -0.440 28.293 28.738 -0.007 0.000 0.898 147 Q HN 0.771 nan 8.270 nan 0.000 0.430 148 I N 0.184 120.756 120.570 0.003 0.000 2.286 148 I HA -0.265 3.905 4.170 0.001 0.000 0.248 148 I C 2.609 178.753 176.117 0.045 0.000 1.115 148 I CA 0.971 62.277 61.300 0.009 0.000 1.392 148 I CB -0.203 37.785 38.000 -0.019 0.000 1.065 148 I HN 0.139 nan 8.210 nan 0.000 0.418 149 R N 0.660 121.182 120.500 0.038 0.000 2.066 149 R HA -0.114 4.226 4.340 0.001 0.000 0.232 149 R C 2.470 178.828 176.300 0.096 0.000 1.131 149 R CA 1.536 57.673 56.100 0.063 0.000 0.955 149 R CB -0.311 30.003 30.300 0.022 0.000 0.851 149 R HN 0.350 nan 8.270 nan 0.000 0.432 150 A N 0.672 123.535 122.820 0.072 0.000 1.933 150 A HA -0.124 4.196 4.320 0.001 0.000 0.218 150 A C 2.298 180.029 177.584 0.244 0.000 1.175 150 A CA 1.656 53.767 52.037 0.123 0.000 0.628 150 A CB -0.720 18.352 19.000 0.121 0.000 0.814 150 A HN 0.459 nan 8.150 nan 0.000 0.444 151 A N -1.031 121.888 122.820 0.165 0.000 1.917 151 A HA -0.272 4.048 4.320 0.001 0.000 0.219 151 A C 2.131 179.816 177.584 0.168 0.000 1.182 151 A CA 1.903 54.025 52.037 0.141 0.000 0.633 151 A CB -1.002 18.050 19.000 0.088 0.000 0.819 151 A HN 0.818 nan 8.150 nan 0.000 0.448 152 H N -0.658 118.459 119.070 0.078 0.000 2.326 152 H HA -0.073 4.483 4.556 0.001 0.000 0.301 152 H C 1.526 176.915 175.328 0.102 0.000 1.081 152 H CA 1.384 57.471 56.048 0.064 0.000 1.334 152 H CB 0.073 29.857 29.762 0.036 0.000 1.385 152 H HN 0.402 nan 8.280 nan 0.000 0.504 153 E N 0.116 120.316 120.200 0.000 0.000 2.333 153 E HA -0.095 4.256 4.350 0.001 0.000 0.198 153 E C 2.082 178.826 176.600 0.240 0.000 1.007 153 E CA 0.585 57.009 56.400 0.040 0.000 0.845 153 E CB -0.423 29.325 29.700 0.080 0.000 0.766 153 E HN 0.429 nan 8.360 nan 0.000 0.507 154 T N -0.863 113.821 114.554 0.216 0.000 2.867 154 T HA -0.030 4.320 4.350 0.001 0.000 0.268 154 T C 1.417 176.075 174.700 -0.070 0.000 1.057 154 T CA 1.772 63.851 62.100 -0.034 0.000 1.136 154 T CB -0.065 68.779 68.868 -0.039 0.000 0.874 154 T HN 0.499 nan 8.240 nan 0.000 0.466 155 G N 0.479 109.255 108.800 -0.041 0.000 2.284 155 G HA2 -0.090 3.870 3.960 0.001 0.000 0.216 155 G HA3 -0.090 3.870 3.960 0.001 0.000 0.216 155 G C 0.392 175.288 174.900 -0.006 0.000 1.009 155 G CA -0.014 45.062 45.100 -0.040 0.000 0.625 155 G HN 0.896 nan 8.290 nan 0.000 0.501 156 A N 1.685 124.504 122.820 -0.001 0.000 2.567 156 A HA 0.499 4.819 4.320 0.001 0.000 0.240 156 A C -0.122 177.488 177.584 0.042 0.000 1.053 156 A CA 0.614 52.660 52.037 0.015 0.000 0.755 156 A CB 0.277 19.285 19.000 0.013 0.000 0.978 156 A HN 0.292 nan 8.150 nan 0.000 0.507 157 P HA 0.146 nan 4.420 nan 0.000 0.249 157 P C -0.384 176.939 177.300 0.039 0.000 1.229 157 P CA 0.485 63.612 63.100 0.045 0.000 0.788 157 P CB 0.055 31.774 31.700 0.032 0.000 1.072 158 V N 1.505 121.440 119.914 0.035 0.000 2.888 158 V HA 0.418 4.539 4.120 0.001 0.000 0.309 158 V C 0.085 176.198 176.094 0.032 0.000 1.114 158 V CA -1.016 61.301 62.300 0.029 0.000 0.940 158 V CB 2.621 34.459 31.823 0.025 0.000 1.021 158 V HN -0.056 nan 8.190 nan 0.000 0.426 159 I N -0.049 120.536 120.570 0.025 0.000 2.646 159 I HA 0.782 4.952 4.170 0.001 0.000 0.299 159 I C -0.582 175.552 176.117 0.028 0.000 1.036 159 I CA -0.588 60.727 61.300 0.024 0.000 1.074 159 I CB 2.361 40.366 38.000 0.007 0.000 1.258 159 I HN 0.726 nan 8.210 nan 0.000 0.430 160 E N 5.670 125.903 120.200 0.055 0.000 2.155 160 E HA 0.460 4.810 4.350 0.001 0.000 0.264 160 E C -1.357 175.263 176.600 0.033 0.000 0.886 160 E CA -0.757 55.697 56.400 0.090 0.000 0.752 160 E CB 1.639 31.459 29.700 0.200 0.000 1.133 160 E HN 0.652 nan 8.360 nan 0.000 0.414 161 L N 3.745 124.965 121.223 -0.005 0.000 2.380 161 L HA 0.123 4.463 4.340 0.001 0.000 0.273 161 L C 0.485 177.338 176.870 -0.029 0.000 1.138 161 L CA -0.460 54.340 54.840 -0.067 0.000 0.832 161 L CB 0.362 42.380 42.059 -0.068 0.000 1.124 161 L HN 0.539 nan 8.230 nan 0.000 0.454 162 H N 2.552 121.437 119.070 -0.308 0.000 3.157 162 H HA 0.051 4.607 4.556 0.001 0.000 0.260 162 H C 0.591 175.887 175.328 -0.053 0.000 1.232 162 H CA -0.625 55.248 56.048 -0.292 0.000 1.488 162 H CB 0.404 29.821 29.762 -0.574 0.000 1.548 162 H HN 0.618 nan 8.280 nan 0.000 0.487 163 T N 0.622 115.394 114.554 0.364 0.000 3.324 163 T HA 0.127 4.477 4.350 0.001 0.000 0.250 163 T C 1.951 176.860 174.700 0.348 0.000 1.059 163 T CA 0.025 62.285 62.100 0.266 0.000 0.951 163 T CB -0.000 68.993 68.868 0.208 0.000 1.030 163 T HN 0.534 nan 8.240 nan 0.000 0.576 164 G N 2.037 111.050 108.800 0.355 0.000 2.404 164 G HA2 -0.126 3.834 3.960 0.001 0.000 0.215 164 G HA3 -0.126 3.834 3.960 0.001 0.000 0.215 164 G C 1.794 176.741 174.900 0.078 0.000 1.174 164 G CA -0.036 45.251 45.100 0.312 0.000 0.780 164 G HN 0.468 nan 8.290 nan 0.000 0.537 165 R N -1.030 119.431 120.500 -0.065 0.000 2.075 165 R HA -0.042 4.298 4.340 0.001 0.000 0.232 165 R C 2.267 178.570 176.300 0.006 0.000 1.126 165 R CA 1.199 57.268 56.100 -0.052 0.000 0.963 165 R CB -0.557 29.693 30.300 -0.084 0.000 0.858 165 R HN 0.526 nan 8.270 nan 0.000 0.435 166 Y N 1.073 121.348 120.300 -0.041 0.000 2.081 166 Y HA -0.345 4.206 4.550 0.001 0.000 0.280 166 Y C 2.232 178.122 175.900 -0.018 0.000 1.163 166 Y CA 1.868 59.963 58.100 -0.008 0.000 1.135 166 Y CB -0.335 38.138 38.460 0.022 0.000 0.970 166 Y HN 0.074 nan 8.280 nan 0.000 0.498 167 A N -0.065 122.711 122.820 -0.073 0.000 1.902 167 A HA -0.170 4.150 4.320 0.001 0.000 0.217 167 A C 1.596 179.082 177.584 -0.164 0.000 1.181 167 A CA 1.934 53.859 52.037 -0.186 0.000 0.623 167 A CB -0.670 18.343 19.000 0.020 0.000 0.818 167 A HN 0.587 nan 8.150 nan 0.000 0.443 168 D N -0.034 120.304 120.400 -0.105 0.000 2.340 168 D HA 0.327 4.967 4.640 0.001 0.000 0.220 168 D C 0.681 176.775 176.300 -0.343 0.000 1.039 168 D CA 0.648 54.566 54.000 -0.137 0.000 0.866 168 D CB -0.205 40.559 40.800 -0.060 0.000 0.913 168 D HN 0.431 nan 8.370 nan 0.000 0.523 169 A N 0.795 123.426 122.820 -0.315 0.000 2.511 169 A HA 0.027 4.347 4.320 0.001 0.000 0.242 169 A C 0.946 178.334 177.584 -0.328 0.000 1.069 169 A CA 0.069 51.894 52.037 -0.354 0.000 0.763 169 A CB 0.291 19.170 19.000 -0.201 0.000 1.001 169 A HN 0.212 nan 8.150 nan 0.000 0.498 170 H N 1.632 120.691 119.070 -0.018 0.000 2.300 170 H HA -0.005 4.552 4.556 0.001 0.000 0.312 170 H C 0.018 175.338 175.328 -0.013 0.000 1.057 170 H CA 1.137 57.179 56.048 -0.010 0.000 1.380 170 H CB -0.202 29.559 29.762 -0.001 0.000 1.424 170 H HN 0.809 nan 8.280 nan 0.000 0.534 171 D N 0.264 120.735 120.400 0.119 0.000 2.340 171 D HA 0.280 4.921 4.640 0.001 0.000 0.251 171 D C 1.067 177.379 176.300 0.020 0.000 1.080 171 D CA -0.115 53.920 54.000 0.058 0.000 0.971 171 D CB 1.594 42.428 40.800 0.056 0.000 1.137 171 D HN 0.131 nan 8.370 nan 0.000 0.475 172 A N 0.516 123.343 122.820 0.012 0.000 2.019 172 A HA -0.014 4.307 4.320 0.001 0.000 0.219 172 A C 2.040 179.629 177.584 0.009 0.000 1.164 172 A CA 1.992 54.029 52.037 0.000 0.000 0.644 172 A CB -0.768 18.231 19.000 -0.002 0.000 0.805 172 A HN 0.662 nan 8.150 nan 0.000 0.449 173 A N -0.423 122.408 122.820 0.018 0.000 1.872 173 A HA -0.111 4.210 4.320 0.001 0.000 0.214 173 A C 2.004 179.609 177.584 0.035 0.000 1.187 173 A CA 1.571 53.623 52.037 0.026 0.000 0.614 173 A CB -0.536 18.479 19.000 0.025 0.000 0.826 173 A HN 0.605 nan 8.150 nan 0.000 0.442 174 E N -0.604 119.614 120.200 0.031 0.000 2.085 174 E HA -0.286 4.064 4.350 0.001 0.000 0.194 174 E C 2.193 178.810 176.600 0.030 0.000 0.994 174 E CA 1.537 57.954 56.400 0.028 0.000 0.801 174 E CB -0.115 29.598 29.700 0.022 0.000 0.743 174 E HN 0.754 nan 8.360 nan 0.000 0.453 175 Q N -0.052 119.755 119.800 0.012 0.000 2.123 175 Q HA -0.238 4.102 4.340 0.001 0.000 0.199 175 Q C 2.168 178.265 176.000 0.162 0.000 0.966 175 Q CA 1.554 57.372 55.803 0.026 0.000 0.845 175 Q CB 0.015 28.700 28.738 -0.089 0.000 0.907 175 Q HN 0.139 nan 8.270 nan 0.000 0.439 176 Q N 0.636 120.500 119.800 0.107 0.000 2.045 176 Q HA -0.268 4.072 4.340 0.001 0.000 0.206 176 Q C 2.097 178.211 176.000 0.190 0.000 0.991 176 Q CA 3.186 59.068 55.803 0.133 0.000 0.851 176 Q CB -0.612 28.162 28.738 0.061 0.000 0.911 176 Q HN 0.371 nan 8.270 nan 0.000 0.418 177 R N 0.905 121.479 120.500 0.124 0.000 2.083 177 R HA -0.130 4.211 4.340 0.001 0.000 0.237 177 R C 2.097 178.464 176.300 0.112 0.000 1.137 177 R CA 1.826 57.986 56.100 0.100 0.000 0.951 177 R CB -1.540 28.796 30.300 0.060 0.000 0.851 177 R HN 0.568 nan 8.270 nan 0.000 0.434 178 E N -0.483 119.803 120.200 0.143 0.000 2.152 178 E HA -0.070 4.281 4.350 0.001 0.000 0.192 178 E C 1.841 178.545 176.600 0.174 0.000 0.983 178 E CA 0.990 57.475 56.400 0.142 0.000 0.818 178 E CB -0.390 29.407 29.700 0.162 0.000 0.758 178 E HN 0.623 nan 8.360 nan 0.000 0.467 179 F N 2.503 122.539 119.950 0.143 0.000 2.095 179 F HA -0.266 4.261 4.527 0.001 0.000 0.298 179 F C 2.589 178.365 175.800 -0.040 0.000 1.104 179 F CA 2.544 60.555 58.000 0.018 0.000 1.232 179 F CB -0.405 38.643 39.000 0.081 0.000 0.987 179 F HN 0.065 nan 8.300 nan 0.000 0.475 180 E N 1.047 121.275 120.200 0.047 0.000 2.085 180 E HA -0.238 4.113 4.350 0.001 0.000 0.194 180 E C 2.196 178.698 176.600 -0.164 0.000 0.994 180 E CA 1.720 58.075 56.400 -0.075 0.000 0.801 180 E CB -0.944 28.792 29.700 0.059 0.000 0.743 180 E HN 0.610 nan 8.360 nan 0.000 0.453 181 R N -0.738 119.699 120.500 -0.106 0.000 2.083 181 R HA -0.041 4.300 4.340 0.001 0.000 0.237 181 R C 2.572 178.767 176.300 -0.175 0.000 1.137 181 R CA 1.690 57.724 56.100 -0.110 0.000 0.951 181 R CB -0.521 29.738 30.300 -0.069 0.000 0.851 181 R HN 0.478 nan 8.270 nan 0.000 0.434 182 I N 0.365 120.785 120.570 -0.250 0.000 2.252 182 I HA -0.242 3.928 4.170 0.001 0.000 0.245 182 I C 2.587 178.486 176.117 -0.363 0.000 1.102 182 I CA 1.209 62.328 61.300 -0.303 0.000 1.385 182 I CB -0.336 37.443 38.000 -0.369 0.000 1.064 182 I HN 0.186 nan 8.210 nan 0.000 0.414 183 A N 0.766 123.262 122.820 -0.540 0.000 1.873 183 A HA -0.284 4.037 4.320 0.001 0.000 0.218 183 A C 2.470 179.905 177.584 -0.247 0.000 1.193 183 A CA 2.878 54.640 52.037 -0.459 0.000 0.629 183 A CB -1.451 17.222 19.000 -0.545 0.000 0.826 183 A HN 0.518 nan 8.150 nan 0.000 0.447 184 T N -2.534 111.900 114.554 -0.199 0.000 2.821 184 T HA 0.055 4.406 4.350 0.001 0.000 0.267 184 T C 1.916 176.547 174.700 -0.116 0.000 1.046 184 T CA 1.420 63.444 62.100 -0.127 0.000 1.139 184 T CB -0.951 67.859 68.868 -0.095 0.000 0.871 184 T HN 0.481 nan 8.240 nan 0.000 0.454 185 G N 1.170 109.892 108.800 -0.130 0.000 2.442 185 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 185 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 185 G C 1.628 176.466 174.900 -0.105 0.000 1.141 185 G CA 0.896 45.930 45.100 -0.110 0.000 0.763 185 G HN 0.467 nan 8.290 nan 0.000 0.554 186 V N 1.290 121.128 119.914 -0.127 0.000 2.295 186 V HA -0.160 3.960 4.120 0.001 0.000 0.246 186 V C 2.613 178.653 176.094 -0.090 0.000 1.049 186 V CA 2.211 64.446 62.300 -0.109 0.000 1.024 186 V CB -0.381 31.364 31.823 -0.129 0.000 0.648 186 V HN 0.306 nan 8.190 nan 0.000 0.447 187 D N 0.396 120.741 120.400 -0.093 0.000 2.123 187 D HA -0.153 4.487 4.640 0.001 0.000 0.196 187 D C 2.228 178.485 176.300 -0.071 0.000 0.992 187 D CA 1.692 55.647 54.000 -0.075 0.000 0.833 187 D CB -0.324 40.434 40.800 -0.071 0.000 0.954 187 D HN 0.449 nan 8.370 nan 0.000 0.455 188 A N 0.888 123.664 122.820 -0.073 0.000 1.908 188 A HA -0.068 4.253 4.320 0.001 0.000 0.218 188 A C 2.380 179.917 177.584 -0.079 0.000 1.181 188 A CA 2.219 54.213 52.037 -0.070 0.000 0.627 188 A CB -1.007 17.955 19.000 -0.064 0.000 0.818 188 A HN 0.323 nan 8.150 nan 0.000 0.445 189 G N -0.287 108.469 108.800 -0.074 0.000 2.394 189 G HA2 -0.096 3.865 3.960 0.001 0.000 0.215 189 G HA3 -0.096 3.865 3.960 0.001 0.000 0.215 189 G C 1.525 176.377 174.900 -0.080 0.000 1.165 189 G CA 0.915 45.972 45.100 -0.072 0.000 0.784 189 G HN 0.451 nan 8.290 nan 0.000 0.535 190 I N 1.520 122.049 120.570 -0.070 0.000 2.264 190 I HA -0.208 3.962 4.170 0.001 0.000 0.248 190 I C 3.239 179.311 176.117 -0.075 0.000 1.111 190 I CA 0.983 62.245 61.300 -0.063 0.000 1.382 190 I CB -0.163 37.804 38.000 -0.054 0.000 1.060 190 I HN 0.248 nan 8.210 nan 0.000 0.418 191 A N 0.468 123.239 122.820 -0.082 0.000 2.019 191 A HA -0.098 4.223 4.320 0.001 0.000 0.219 191 A C 2.121 179.628 177.584 -0.128 0.000 1.164 191 A CA 1.246 53.232 52.037 -0.086 0.000 0.644 191 A CB -0.563 18.392 19.000 -0.075 0.000 0.805 191 A HN 0.453 nan 8.150 nan 0.000 0.449 192 L N -1.434 119.676 121.223 -0.187 0.000 2.592 192 L HA 0.242 4.582 4.340 0.001 0.000 0.227 192 L C 1.511 178.174 176.870 -0.346 0.000 1.127 192 L CA 0.476 55.093 54.840 -0.372 0.000 0.884 192 L CB 0.033 41.782 42.059 -0.517 0.000 1.065 192 L HN 0.555 nan 8.230 nan 0.000 0.457 193 G N 0.492 109.197 108.800 -0.158 0.000 2.136 193 G HA2 -0.256 3.704 3.960 0.001 0.000 0.242 193 G HA3 -0.256 3.704 3.960 0.001 0.000 0.242 193 G C 0.074 174.955 174.900 -0.032 0.000 0.989 193 G CA -0.172 44.884 45.100 -0.073 0.000 0.682 193 G HN 0.214 nan 8.290 nan 0.000 0.522 194 L N 0.061 121.258 121.223 -0.044 0.000 2.399 194 L HA 0.551 4.891 4.340 0.001 0.000 0.265 194 L C 0.647 177.511 176.870 -0.011 0.000 1.089 194 L CA -1.000 53.837 54.840 -0.004 0.000 0.802 194 L CB 0.839 42.898 42.059 0.000 0.000 1.180 194 L HN -0.137 nan 8.230 nan 0.000 0.454 195 K N 1.679 122.080 120.400 0.001 0.000 2.174 195 K HA 0.433 4.753 4.320 0.001 0.000 0.275 195 K C -0.723 175.873 176.600 -0.007 0.000 1.015 195 K CA -0.373 55.912 56.287 -0.005 0.000 0.933 195 K CB 2.118 34.620 32.500 0.002 0.000 1.025 195 K HN 0.374 nan 8.250 nan 0.000 0.463 196 V N 2.352 122.256 119.914 -0.017 0.000 2.555 196 V HA 0.532 4.653 4.120 0.001 0.000 0.302 196 V C -0.872 175.213 176.094 -0.015 0.000 1.038 196 V CA -0.642 61.646 62.300 -0.019 0.000 0.887 196 V CB 1.662 33.462 31.823 -0.039 0.000 0.991 196 V HN 0.670 nan 8.190 nan 0.000 0.434 197 N N 3.382 122.081 118.700 -0.001 0.000 2.545 197 N HA 0.991 5.732 4.740 0.001 0.000 0.289 197 N C -0.430 175.092 175.510 0.020 0.000 1.279 197 N CA 0.159 53.216 53.050 0.011 0.000 0.824 197 N CB 2.116 40.620 38.487 0.029 0.000 1.395 197 N HN 1.196 nan 8.380 nan 0.000 0.526 198 A N -1.889 120.952 122.820 0.035 0.000 2.515 198 A HA 0.816 5.136 4.320 0.001 0.000 0.299 198 A C 0.173 177.810 177.584 0.089 0.000 1.179 198 A CA 0.150 52.225 52.037 0.063 0.000 0.656 198 A CB 0.847 19.851 19.000 0.007 0.000 1.306 198 A HN 0.810 nan 8.150 nan 0.000 0.459 199 G N -1.678 107.199 108.800 0.128 0.000 3.465 199 G HA2 0.026 3.987 3.960 0.001 0.000 0.219 199 G HA3 0.026 3.987 3.960 0.001 0.000 0.219 199 G C 0.152 175.145 174.900 0.155 0.000 0.984 199 G CA 0.288 45.453 45.100 0.107 0.000 0.864 199 G HN 1.150 nan 8.290 nan 0.000 0.485 200 H N 1.510 120.677 119.070 0.161 0.000 2.964 200 H HA 0.369 4.926 4.556 0.001 0.000 0.328 200 H C 1.614 177.056 175.328 0.189 0.000 1.030 200 H CA 1.916 58.072 56.048 0.180 0.000 1.445 200 H CB 0.657 30.583 29.762 0.274 0.000 1.449 200 H HN 1.164 nan 8.280 nan 0.000 0.581 201 G N 4.583 113.317 108.800 -0.112 0.000 2.196 201 G HA2 -0.281 3.680 3.960 0.001 0.000 0.268 201 G HA3 -0.281 3.680 3.960 0.001 0.000 0.268 201 G C 0.493 175.403 174.900 0.017 0.000 0.975 201 G CA 0.441 45.549 45.100 0.013 0.000 0.648 201 G HN 0.586 nan 8.290 nan 0.000 0.538 202 L N 1.297 122.534 121.223 0.023 0.000 2.367 202 L HA 0.582 4.922 4.340 0.001 0.000 0.275 202 L C 1.071 177.910 176.870 -0.051 0.000 1.129 202 L CA -0.382 54.430 54.840 -0.046 0.000 0.839 202 L CB 0.521 42.586 42.059 0.009 0.000 1.133 202 L HN 0.602 nan 8.230 nan 0.000 0.453 203 H N 0.229 119.304 119.070 0.009 0.000 3.471 203 H HA 0.296 4.853 4.556 0.001 0.000 0.318 203 H C -0.220 175.055 175.328 -0.088 0.000 1.676 203 H CA -0.864 55.163 56.048 -0.034 0.000 1.293 203 H CB 0.211 30.027 29.762 0.089 0.000 1.738 203 H HN 0.303 nan 8.280 nan 0.000 0.690 204 Y N -0.617 119.832 120.300 0.249 0.000 2.546 204 Y HA 0.057 4.608 4.550 0.001 0.000 0.287 204 Y C 1.685 177.645 175.900 0.100 0.000 1.158 204 Y CA 1.262 59.397 58.100 0.059 0.000 1.307 204 Y CB 0.310 38.681 38.460 -0.148 0.000 1.036 204 Y HN 0.828 nan 8.280 nan 0.000 0.532 205 T N -4.247 110.539 114.554 0.387 0.000 3.040 205 T HA 0.086 4.437 4.350 0.001 0.000 0.266 205 T C 0.862 175.689 174.700 0.211 0.000 1.005 205 T CA 0.277 62.520 62.100 0.239 0.000 0.906 205 T CB -0.287 68.671 68.868 0.150 0.000 1.082 205 T HN 0.301 nan 8.240 nan 0.000 0.531 206 N N 0.109 118.902 118.700 0.154 0.000 2.166 206 N HA 0.164 4.905 4.740 0.001 0.000 0.213 206 N C 1.287 176.884 175.510 0.144 0.000 1.222 206 N CA -0.120 52.960 53.050 0.050 0.000 0.900 206 N CB -0.073 38.275 38.487 -0.231 0.000 1.055 206 N HN 0.176 nan 8.380 nan 0.000 0.515 207 V N 0.646 120.598 119.914 0.063 0.000 2.667 207 V HA -0.166 3.954 4.120 0.001 0.000 0.252 207 V C 1.821 177.943 176.094 0.047 0.000 1.065 207 V CA 1.893 64.216 62.300 0.038 0.000 1.083 207 V CB -0.329 31.466 31.823 -0.047 0.000 0.692 207 V HN 0.167 nan 8.190 nan 0.000 0.468 208 Q N 0.531 120.364 119.800 0.055 0.000 2.050 208 Q HA -0.094 4.247 4.340 0.001 0.000 0.202 208 Q C 2.345 178.371 176.000 0.043 0.000 0.980 208 Q CA 2.181 58.007 55.803 0.039 0.000 0.840 208 Q CB -0.732 28.027 28.738 0.035 0.000 0.898 208 Q HN 0.705 nan 8.270 nan 0.000 0.424 209 A N 0.406 123.265 122.820 0.064 0.000 1.933 209 A HA -0.165 4.156 4.320 0.001 0.000 0.218 209 A C 1.903 179.586 177.584 0.164 0.000 1.175 209 A CA 1.292 53.364 52.037 0.058 0.000 0.628 209 A CB -0.507 18.485 19.000 -0.014 0.000 0.814 209 A HN 0.292 nan 8.150 nan 0.000 0.444 210 I N -0.334 120.294 120.570 0.098 0.000 2.333 210 I HA -0.136 4.034 4.170 0.001 0.000 0.246 210 I C 2.878 178.998 176.117 0.005 0.000 1.106 210 I CA 1.367 62.674 61.300 0.012 0.000 1.411 210 I CB -1.641 36.302 38.000 -0.095 0.000 1.082 210 I HN 0.339 nan 8.210 nan 0.000 0.420 211 A N 1.050 123.874 122.820 0.007 0.000 2.015 211 A HA -0.042 4.279 4.320 0.001 0.000 0.219 211 A C 2.564 180.148 177.584 0.001 0.000 1.163 211 A CA 1.568 53.602 52.037 -0.005 0.000 0.646 211 A CB -0.607 18.387 19.000 -0.009 0.000 0.806 211 A HN 0.399 nan 8.150 nan 0.000 0.448 212 A N 0.005 122.838 122.820 0.021 0.000 1.940 212 A HA 0.013 4.334 4.320 0.001 0.000 0.219 212 A C 1.124 178.720 177.584 0.020 0.000 1.176 212 A CA 0.726 52.776 52.037 0.022 0.000 0.631 212 A CB -0.719 18.305 19.000 0.040 0.000 0.814 212 A HN 0.477 nan 8.150 nan 0.000 0.446 213 L N 1.031 122.275 121.223 0.034 0.000 2.562 213 L HA 0.060 4.400 4.340 0.001 0.000 0.271 213 L C -1.158 175.696 176.870 -0.027 0.000 1.167 213 L CA -1.127 53.714 54.840 0.002 0.000 0.917 213 L CB 0.406 42.441 42.059 -0.041 0.000 1.187 213 L HN 0.239 nan 8.230 nan 0.000 0.482 214 P HA -0.071 nan 4.420 nan 0.000 0.229 214 P C 1.348 178.623 177.300 -0.041 0.000 1.160 214 P CA 0.815 63.891 63.100 -0.041 0.000 0.777 214 P CB 0.296 31.969 31.700 -0.045 0.000 0.814 215 G N 0.370 109.142 108.800 -0.046 0.000 2.471 215 G HA2 -0.091 3.870 3.960 0.001 0.000 0.219 215 G HA3 -0.091 3.870 3.960 0.001 0.000 0.219 215 G C 0.778 175.651 174.900 -0.046 0.000 1.125 215 G CA -0.062 45.009 45.100 -0.048 0.000 0.775 215 G HN 0.252 nan 8.290 nan 0.000 0.548 216 I N 1.495 122.036 120.570 -0.048 0.000 2.517 216 I HA 0.203 4.373 4.170 0.001 0.000 0.285 216 I C 1.650 177.749 176.117 -0.030 0.000 1.106 216 I CA -0.322 60.952 61.300 -0.042 0.000 1.402 216 I CB 1.625 39.596 38.000 -0.047 0.000 1.399 216 I HN 0.111 nan 8.210 nan 0.000 0.535 217 A N 5.683 128.489 122.820 -0.023 0.000 1.843 217 A HA 0.006 4.326 4.320 0.001 0.000 0.213 217 A C 0.877 178.452 177.584 -0.015 0.000 1.202 217 A CA 0.956 52.983 52.037 -0.017 0.000 0.607 217 A CB -0.003 18.990 19.000 -0.011 0.000 0.847 217 A HN 0.743 nan 8.150 nan 0.000 0.445 218 E N -0.933 119.260 120.200 -0.012 0.000 2.292 218 E HA 0.574 4.925 4.350 0.001 0.000 0.272 218 E C -1.788 174.808 176.600 -0.007 0.000 0.881 218 E CA -0.571 55.823 56.400 -0.010 0.000 0.754 218 E CB 1.379 31.076 29.700 -0.006 0.000 1.201 218 E HN 0.279 nan 8.360 nan 0.000 0.425 219 L N 3.830 125.045 121.223 -0.012 0.000 2.287 219 L HA 0.454 4.794 4.340 0.001 0.000 0.287 219 L C -0.502 176.364 176.870 -0.007 0.000 1.022 219 L CA -0.923 53.913 54.840 -0.008 0.000 0.814 219 L CB 1.253 43.300 42.059 -0.021 0.000 1.217 219 L HN 0.435 nan 8.230 nan 0.000 0.420 220 N N 5.526 124.231 118.700 0.009 0.000 2.527 220 N HA 0.486 5.227 4.740 0.001 0.000 0.236 220 N C -0.703 174.812 175.510 0.007 0.000 0.999 220 N CA -0.111 52.942 53.050 0.005 0.000 0.935 220 N CB 1.649 40.140 38.487 0.007 0.000 1.132 220 N HN 0.450 nan 8.380 nan 0.000 0.511 221 I N 0.065 120.631 120.570 -0.006 0.000 2.493 221 I HA 0.460 4.630 4.170 0.001 0.000 0.298 221 I C 1.217 177.349 176.117 0.025 0.000 0.998 221 I CA -0.540 60.757 61.300 -0.004 0.000 1.137 221 I CB 2.213 40.182 38.000 -0.051 0.000 1.310 221 I HN 0.446 nan 8.210 nan 0.000 0.445 222 G N 2.063 110.901 108.800 0.064 0.000 2.451 222 G HA2 -0.034 3.926 3.960 0.001 0.000 0.188 222 G HA3 -0.034 3.926 3.960 0.001 0.000 0.188 222 G C 1.221 176.254 174.900 0.222 0.000 1.512 222 G CA 0.167 45.343 45.100 0.127 0.000 0.679 222 G HN 0.665 nan 8.290 nan 0.000 0.640 223 H N 1.300 120.480 119.070 0.183 0.000 2.423 223 H HA 0.050 4.606 4.556 0.001 0.000 0.297 223 H C 2.637 178.082 175.328 0.195 0.000 1.075 223 H CA 1.513 57.701 56.048 0.234 0.000 1.342 223 H CB 0.043 29.915 29.762 0.184 0.000 1.395 223 H HN 0.279 nan 8.280 nan 0.000 0.530 224 A N 1.078 124.034 122.820 0.227 0.000 1.972 224 A HA -0.098 4.223 4.320 0.001 0.000 0.219 224 A C 2.636 180.400 177.584 0.299 0.000 1.169 224 A CA 1.208 53.392 52.037 0.245 0.000 0.635 224 A CB -0.586 18.552 19.000 0.230 0.000 0.810 224 A HN 0.443 nan 8.150 nan 0.000 0.446 225 I N -0.578 120.124 120.570 0.220 0.000 2.406 225 I HA -0.149 4.021 4.170 0.001 0.000 0.249 225 I C 2.228 178.505 176.117 0.266 0.000 1.122 225 I CA 0.848 62.286 61.300 0.231 0.000 1.431 225 I CB -0.256 37.752 38.000 0.014 0.000 1.087 225 I HN 0.145 nan 8.210 nan 0.000 0.424 226 V N 1.229 121.311 119.914 0.281 0.000 2.358 226 V HA -0.235 3.885 4.120 0.001 0.000 0.246 226 V C 2.791 178.951 176.094 0.109 0.000 1.047 226 V CA 1.810 64.284 62.300 0.290 0.000 1.035 226 V CB -1.111 30.823 31.823 0.185 0.000 0.658 226 V HN 0.447 nan 8.190 nan 0.000 0.452 227 A N -0.132 122.670 122.820 -0.030 0.000 1.883 227 A HA -0.335 3.985 4.320 0.001 0.000 0.217 227 A C 2.184 179.899 177.584 0.219 0.000 1.186 227 A CA 2.611 54.656 52.037 0.012 0.000 0.624 227 A CB -0.872 18.119 19.000 -0.016 0.000 0.822 227 A HN 0.704 nan 8.150 nan 0.000 0.444 228 H N -0.222 118.929 119.070 0.135 0.000 2.363 228 H HA 0.154 4.710 4.556 0.001 0.000 0.301 228 H C 2.181 177.588 175.328 0.132 0.000 1.074 228 H CA 1.562 57.669 56.048 0.097 0.000 1.354 228 H CB -0.423 29.280 29.762 -0.098 0.000 1.397 228 H HN 0.374 nan 8.280 nan 0.000 0.516 229 A N 0.637 123.532 122.820 0.124 0.000 1.978 229 A HA -0.151 4.169 4.320 0.001 0.000 0.220 229 A C 2.703 180.306 177.584 0.032 0.000 1.170 229 A CA 2.033 54.127 52.037 0.096 0.000 0.636 229 A CB -1.305 17.912 19.000 0.362 0.000 0.810 229 A HN 0.500 nan 8.150 nan 0.000 0.448 230 V N -3.371 116.527 119.914 -0.027 0.000 2.407 230 V HA -0.208 3.912 4.120 0.001 0.000 0.248 230 V C 2.113 178.014 176.094 -0.323 0.000 1.055 230 V CA 2.263 64.435 62.300 -0.214 0.000 1.049 230 V CB -1.009 30.587 31.823 -0.379 0.000 0.662 230 V HN 0.389 nan 8.190 nan 0.000 0.455 231 F N -0.255 119.649 119.950 -0.076 0.000 2.387 231 F HA 0.262 4.789 4.527 0.001 0.000 0.294 231 F C 2.222 177.938 175.800 -0.140 0.000 1.093 231 F CA 1.409 59.350 58.000 -0.099 0.000 1.420 231 F CB -0.021 38.918 39.000 -0.102 0.000 1.086 231 F HN 0.022 nan 8.300 nan 0.000 0.531 232 V N -1.323 118.561 119.914 -0.050 0.000 3.635 232 V HA 0.484 4.604 4.120 0.001 0.000 0.266 232 V C 0.529 176.572 176.094 -0.085 0.000 1.316 232 V CA 0.593 62.803 62.300 -0.150 0.000 1.060 232 V CB 0.143 31.677 31.823 -0.481 0.000 0.820 232 V HN 0.392 nan 8.190 nan 0.000 0.447 233 G N -1.279 107.502 108.800 -0.032 0.000 2.784 233 G HA2 -0.208 3.753 3.960 0.001 0.000 0.686 233 G HA3 -0.208 3.753 3.960 0.001 0.000 0.686 233 G C -0.078 174.889 174.900 0.112 0.000 1.156 233 G CA 0.020 45.148 45.100 0.047 0.000 0.757 233 G HN 0.205 nan 8.290 nan 0.000 0.642 234 W N 1.699 122.989 121.300 -0.018 0.000 2.379 234 W HA -0.085 4.575 4.660 0.001 0.000 0.307 234 W C 1.917 178.453 176.519 0.028 0.000 1.200 234 W CA 2.152 59.504 57.345 0.011 0.000 1.297 234 W CB -0.053 29.414 29.460 0.011 0.000 1.140 234 W HN 0.847 nan 8.180 nan 0.000 0.507 235 D N 0.527 120.989 120.400 0.103 0.000 2.116 235 D HA -0.255 4.385 4.640 0.001 0.000 0.193 235 D C 1.477 177.741 176.300 -0.060 0.000 0.998 235 D CA 1.687 55.683 54.000 -0.007 0.000 0.836 235 D CB -0.356 40.480 40.800 0.060 0.000 0.951 235 D HN 0.142 nan 8.370 nan 0.000 0.449 236 N N 0.642 119.327 118.700 -0.026 0.000 2.142 236 N HA -0.098 4.642 4.740 0.001 0.000 0.186 236 N C 1.879 177.382 175.510 -0.010 0.000 1.023 236 N CA 1.213 54.249 53.050 -0.022 0.000 0.852 236 N CB -0.591 37.879 38.487 -0.029 0.000 0.998 236 N HN 0.249 nan 8.380 nan 0.000 0.424 237 A N 0.891 123.688 122.820 -0.039 0.000 1.933 237 A HA -0.074 4.246 4.320 0.001 0.000 0.218 237 A C 2.516 180.133 177.584 0.054 0.000 1.175 237 A CA 1.297 53.390 52.037 0.093 0.000 0.628 237 A CB -0.683 18.348 19.000 0.051 0.000 0.814 237 A HN 0.104 nan 8.150 nan 0.000 0.444 238 V N -0.246 119.539 119.914 -0.216 0.000 2.255 238 V HA -0.206 3.914 4.120 0.001 0.000 0.243 238 V C 2.601 178.642 176.094 -0.087 0.000 1.038 238 V CA 2.071 64.221 62.300 -0.249 0.000 1.008 238 V CB -0.797 30.766 31.823 -0.434 0.000 0.645 238 V HN 0.638 nan 8.190 nan 0.000 0.449 239 R N -0.085 120.377 120.500 -0.063 0.000 2.096 239 R HA -0.266 4.074 4.340 0.001 0.000 0.240 239 R C 2.404 178.722 176.300 0.030 0.000 1.139 239 R CA 2.364 58.454 56.100 -0.015 0.000 0.952 239 R CB -0.294 30.002 30.300 -0.007 0.000 0.854 239 R HN 0.675 nan 8.270 nan 0.000 0.436 240 E N -0.114 120.137 120.200 0.084 0.000 2.051 240 E HA -0.248 4.102 4.350 0.001 0.000 0.192 240 E C 1.956 178.657 176.600 0.169 0.000 0.991 240 E CA 1.519 58.007 56.400 0.146 0.000 0.799 240 E CB -0.087 29.738 29.700 0.209 0.000 0.748 240 E HN 0.212 nan 8.360 nan 0.000 0.449 241 M N 1.274 120.987 119.600 0.188 0.000 2.117 241 M HA -0.164 4.316 4.480 0.001 0.000 0.262 241 M C 2.013 178.285 176.300 -0.047 0.000 1.065 241 M CA 1.757 57.039 55.300 -0.030 0.000 1.114 241 M CB -0.214 32.246 32.600 -0.232 0.000 1.361 241 M HN -0.123 nan 8.290 nan 0.000 0.408 242 K N 0.296 120.679 120.400 -0.029 0.000 2.032 242 K HA -0.022 4.298 4.320 0.001 0.000 0.209 242 K C 1.844 178.440 176.600 -0.007 0.000 1.048 242 K CA 2.104 58.375 56.287 -0.027 0.000 0.927 242 K CB -0.914 31.570 32.500 -0.027 0.000 0.712 242 K HN 0.417 nan 8.250 nan 0.000 0.441 243 A N 0.559 123.387 122.820 0.012 0.000 1.902 243 A HA -0.083 4.238 4.320 0.001 0.000 0.217 243 A C 2.304 179.901 177.584 0.022 0.000 1.181 243 A CA 1.722 53.770 52.037 0.020 0.000 0.623 243 A CB -0.673 18.345 19.000 0.030 0.000 0.818 243 A HN 0.366 nan 8.150 nan 0.000 0.443 244 I N -0.964 119.625 120.570 0.031 0.000 2.361 244 I HA -0.294 3.876 4.170 0.001 0.000 0.251 244 I C 2.672 178.794 176.117 0.008 0.000 1.133 244 I CA 1.438 62.756 61.300 0.029 0.000 1.413 244 I CB -0.258 37.771 38.000 0.048 0.000 1.073 244 I HN 0.360 nan 8.210 nan 0.000 0.424 245 M N -0.477 119.118 119.600 -0.009 0.000 2.156 245 M HA -0.146 4.335 4.480 0.001 0.000 0.264 245 M C 2.368 178.663 176.300 -0.008 0.000 1.067 245 M CA 1.378 56.668 55.300 -0.017 0.000 1.131 245 M CB -0.227 32.354 32.600 -0.033 0.000 1.368 245 M HN 0.036 nan 8.290 nan 0.000 0.416 246 V N 0.405 120.317 119.914 -0.003 0.000 2.295 246 V HA -0.268 3.852 4.120 0.001 0.000 0.246 246 V C 2.613 178.713 176.094 0.010 0.000 1.049 246 V CA 2.062 64.364 62.300 0.003 0.000 1.024 246 V CB -1.185 30.642 31.823 0.007 0.000 0.648 246 V HN 0.521 nan 8.190 nan 0.000 0.447 247 A N 0.044 122.873 122.820 0.015 0.000 1.883 247 A HA -0.188 4.132 4.320 0.001 0.000 0.217 247 A C 2.433 180.027 177.584 0.016 0.000 1.186 247 A CA 2.382 54.431 52.037 0.020 0.000 0.624 247 A CB -0.931 18.082 19.000 0.022 0.000 0.822 247 A HN 0.595 nan 8.150 nan 0.000 0.444 248 A N -0.409 122.417 122.820 0.010 0.000 1.933 248 A HA -0.146 4.175 4.320 0.001 0.000 0.218 248 A C 2.187 179.768 177.584 -0.004 0.000 1.175 248 A CA 2.237 54.278 52.037 0.006 0.000 0.628 248 A CB -0.420 18.585 19.000 0.008 0.000 0.814 248 A HN 0.517 nan 8.150 nan 0.000 0.444 249 R N 0.368 120.862 120.500 -0.010 0.000 2.057 249 R HA -0.094 4.247 4.340 0.001 0.000 0.229 249 R C 2.045 178.313 176.300 -0.052 0.000 1.136 249 R CA 2.402 58.485 56.100 -0.028 0.000 0.952 249 R CB -1.239 29.046 30.300 -0.025 0.000 0.848 249 R HN 0.527 nan 8.270 nan 0.000 0.430 250 V N -1.010 118.889 119.914 -0.025 0.000 2.427 250 V HA 0.017 4.137 4.120 0.001 0.000 0.248 250 V C 2.223 178.313 176.094 -0.008 0.000 1.051 250 V CA 1.705 63.993 62.300 -0.020 0.000 1.048 250 V CB -1.350 30.523 31.823 0.085 0.000 0.666 250 V HN 0.352 nan 8.190 nan 0.000 0.456 251 A N 0.784 123.617 122.820 0.022 0.000 1.933 251 A HA 0.105 4.426 4.320 0.001 0.000 0.218 251 A C 2.467 180.048 177.584 -0.005 0.000 1.175 251 A CA 2.225 54.283 52.037 0.035 0.000 0.628 251 A CB -1.010 18.008 19.000 0.029 0.000 0.814 251 A HN 0.975 nan 8.150 nan 0.000 0.444 252 A N -0.552 122.245 122.820 -0.038 0.000 1.969 252 A HA 0.079 4.400 4.320 0.001 0.000 0.218 252 A C 2.083 179.607 177.584 -0.100 0.000 1.169 252 A CA 1.238 53.247 52.037 -0.047 0.000 0.635 252 A CB -0.466 18.515 19.000 -0.032 0.000 0.810 252 A HN 0.458 nan 8.150 nan 0.000 0.445 253 L N -0.821 120.270 121.223 -0.220 0.000 2.217 253 L HA -0.016 4.325 4.340 0.001 0.000 0.211 253 L C 1.084 177.728 176.870 -0.376 0.000 1.107 253 L CA 0.461 55.078 54.840 -0.372 0.000 0.783 253 L CB -0.284 41.407 42.059 -0.613 0.000 0.919 253 L HN 0.439 nan 8.230 nan 0.000 0.442 254 H N 0.000 119.072 119.070 0.004 0.000 2.539 254 H HA 0.000 4.557 4.556 0.001 0.000 0.296 254 H CA 0.000 56.050 56.048 0.003 0.000 1.023 254 H CB 0.000 29.764 29.762 0.002 0.000 1.292 254 H HN 0.000 nan 8.280 nan 0.000 0.496