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 2bl1_1_A DATA FIRST_RESID 3 DATA SEQUENCE ASIRDAGVAD LPGILAIYND AVGNTTAIWN ETPVDLANRQ AWFDARARQG DATA SEQUENCE YPILVASDAA GEVLGYASYG DWRPFEGFRG TVEHSVYVRD DQRGKGLGVQ DATA SEQUENCE LLQALIERAR AQGLHVXVAA IESGNAASIG LHRRLGFEIS GQXPQVGQKF DATA SEQUENCE GRWLDLTFXQ LNLDPTRSAP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.601 177.584 0.029 0.000 1.274 3 A CA 0.000 52.054 52.037 0.028 0.000 0.836 3 A CB 0.000 19.020 19.000 0.033 0.000 0.831 4 S N 1.121 116.840 115.700 0.033 0.000 2.616 4 S HA 0.846 5.316 4.470 -0.000 0.000 0.277 4 S C -0.290 174.335 174.600 0.042 0.000 1.234 4 S CA -0.431 57.789 58.200 0.033 0.000 1.028 4 S CB 0.611 63.830 63.200 0.031 0.000 0.988 4 S HN 0.767 nan 8.310 nan 0.000 0.522 5 I N 2.599 123.193 120.570 0.041 0.000 2.466 5 I HA 0.641 4.811 4.170 -0.000 0.000 0.289 5 I C -0.503 175.643 176.117 0.047 0.000 1.026 5 I CA -0.787 60.543 61.300 0.050 0.000 1.078 5 I CB 1.939 39.967 38.000 0.047 0.000 1.249 5 I HN 0.898 nan 8.210 nan 0.000 0.429 6 R N 2.553 123.087 120.500 0.056 0.000 2.728 6 R HA 0.462 4.802 4.340 -0.000 0.000 0.274 6 R C -1.669 174.663 176.300 0.054 0.000 1.030 6 R CA -1.089 55.039 56.100 0.047 0.000 0.876 6 R CB 0.013 30.337 30.300 0.041 0.000 1.259 6 R HN 0.306 nan 8.270 nan 0.000 0.468 7 D N 0.515 120.938 120.400 0.038 0.000 2.478 7 D HA 0.361 5.000 4.640 -0.000 0.000 0.234 7 D C -0.030 176.313 176.300 0.073 0.000 1.154 7 D CA 1.096 55.115 54.000 0.032 0.000 0.874 7 D CB 0.598 41.399 40.800 0.001 0.000 1.198 7 D HN 0.725 nan 8.370 nan 0.000 0.455 8 A N 1.513 124.396 122.820 0.105 0.000 2.351 8 A HA 0.614 4.934 4.320 -0.000 0.000 0.257 8 A C 0.598 178.347 177.584 0.275 0.000 1.087 8 A CA -0.048 52.098 52.037 0.183 0.000 0.798 8 A CB 0.693 19.834 19.000 0.235 0.000 1.033 8 A HN 0.548 nan 8.150 nan 0.000 0.488 9 G N -1.209 107.694 108.800 0.172 0.000 2.568 9 G HA2 0.506 4.466 3.960 -0.000 0.000 0.313 9 G HA3 0.506 4.466 3.960 -0.000 0.000 0.313 9 G C 0.876 175.683 174.900 -0.155 0.000 1.227 9 G CA 0.072 45.234 45.100 0.103 0.000 0.979 9 G HN 1.523 nan 8.290 nan 0.000 0.486 10 V N -1.997 117.708 119.914 -0.348 0.000 2.490 10 V HA -0.044 4.075 4.120 -0.000 0.000 0.250 10 V C 2.695 178.626 176.094 -0.271 0.000 1.061 10 V CA 2.381 64.358 62.300 -0.538 0.000 1.064 10 V CB -1.037 30.537 31.823 -0.415 0.000 0.670 10 V HN 0.848 nan 8.190 nan 0.000 0.461 11 A N 0.175 122.906 122.820 -0.148 0.000 2.121 11 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 11 A C 1.825 179.371 177.584 -0.065 0.000 1.154 11 A CA 1.586 53.571 52.037 -0.087 0.000 0.679 11 A CB -0.621 18.349 19.000 -0.049 0.000 0.795 11 A HN 0.633 nan 8.150 nan 0.000 0.458 12 D N -0.298 120.065 120.400 -0.062 0.000 2.349 12 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 12 D C 1.697 177.973 176.300 -0.040 0.000 1.016 12 D CA 0.202 54.190 54.000 -0.021 0.000 0.870 12 D CB 0.044 40.861 40.800 0.027 0.000 0.917 12 D HN 0.447 nan 8.370 nan 0.000 0.524 13 L N 1.350 122.519 121.223 -0.088 0.000 2.093 13 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 13 L C -0.451 176.380 176.870 -0.065 0.000 1.085 13 L CA 1.195 55.986 54.840 -0.081 0.000 0.755 13 L CB -1.471 40.510 42.059 -0.130 0.000 0.904 13 L HN 0.022 nan 8.230 nan 0.000 0.435 14 P HA -0.078 nan 4.420 nan 0.000 0.222 14 P C 1.564 178.851 177.300 -0.021 0.000 1.153 14 P CA 1.524 64.601 63.100 -0.037 0.000 0.798 14 P CB -0.071 31.611 31.700 -0.030 0.000 0.796 15 G N 0.326 109.118 108.800 -0.013 0.000 2.403 15 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.216 15 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.216 15 G C 1.630 176.539 174.900 0.014 0.000 1.154 15 G CA 0.250 45.358 45.100 0.014 0.000 0.784 15 G HN 0.214 nan 8.290 nan 0.000 0.538 16 I N 0.041 120.580 120.570 -0.051 0.000 2.252 16 I HA -0.094 4.076 4.170 -0.000 0.000 0.245 16 I C 2.554 178.590 176.117 -0.134 0.000 1.102 16 I CA 0.423 61.610 61.300 -0.189 0.000 1.385 16 I CB -0.147 37.618 38.000 -0.393 0.000 1.064 16 I HN 0.164 nan 8.210 nan 0.000 0.414 17 L N 1.351 122.516 121.223 -0.097 0.000 2.012 17 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 17 L C 2.603 179.492 176.870 0.031 0.000 1.073 17 L CA 2.252 57.062 54.840 -0.051 0.000 0.748 17 L CB -0.803 41.228 42.059 -0.047 0.000 0.891 17 L HN 0.198 nan 8.230 nan 0.000 0.431 18 A N -0.199 122.637 122.820 0.027 0.000 1.883 18 A HA -0.230 4.089 4.320 -0.000 0.000 0.217 18 A C 2.288 179.908 177.584 0.061 0.000 1.186 18 A CA 2.339 54.400 52.037 0.040 0.000 0.624 18 A CB -1.003 18.018 19.000 0.035 0.000 0.822 18 A HN 0.539 nan 8.150 nan 0.000 0.444 19 I N -2.233 118.396 120.570 0.099 0.000 2.226 19 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 19 I C 2.480 178.643 176.117 0.075 0.000 1.100 19 I CA 1.850 63.229 61.300 0.132 0.000 1.374 19 I CB -0.414 37.747 38.000 0.269 0.000 1.057 19 I HN 0.549 nan 8.210 nan 0.000 0.413 20 Y N 2.145 122.410 120.300 -0.058 0.000 2.114 20 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 20 Y C 2.476 178.292 175.900 -0.141 0.000 1.143 20 Y CA 1.761 59.739 58.100 -0.202 0.000 1.135 20 Y CB -0.341 37.967 38.460 -0.254 0.000 0.980 20 Y HN 0.144 nan 8.280 nan 0.000 0.499 21 N N 0.558 119.258 118.700 -0.001 0.000 2.205 21 N HA -0.217 4.522 4.740 -0.000 0.000 0.186 21 N C 1.610 177.058 175.510 -0.103 0.000 1.015 21 N CA 1.536 54.551 53.050 -0.058 0.000 0.862 21 N CB -0.599 37.909 38.487 0.034 0.000 0.986 21 N HN 0.564 nan 8.380 nan 0.000 0.429 22 D N 0.607 120.968 120.400 -0.065 0.000 2.117 22 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 22 D C 1.638 177.906 176.300 -0.053 0.000 0.982 22 D CA 0.934 54.914 54.000 -0.034 0.000 0.828 22 D CB 0.243 41.044 40.800 0.002 0.000 0.967 22 D HN 0.191 nan 8.370 nan 0.000 0.464 23 A N 0.848 123.597 122.820 -0.119 0.000 1.902 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 23 A C 2.501 180.020 177.584 -0.109 0.000 1.181 23 A CA 1.985 53.965 52.037 -0.094 0.000 0.623 23 A CB -0.991 17.927 19.000 -0.136 0.000 0.818 23 A HN 0.277 nan 8.150 nan 0.000 0.443 24 V N -1.813 117.947 119.914 -0.255 0.000 2.759 24 V HA 0.066 4.186 4.120 -0.000 0.000 0.256 24 V C 1.826 177.881 176.094 -0.064 0.000 1.080 24 V CA 2.249 64.431 62.300 -0.197 0.000 1.101 24 V CB -0.804 30.835 31.823 -0.308 0.000 0.698 24 V HN 0.421 nan 8.190 nan 0.000 0.477 25 G N -0.152 108.645 108.800 -0.004 0.000 2.921 25 G HA2 0.106 4.066 3.960 -0.000 0.000 0.213 25 G HA3 0.106 4.066 3.960 -0.000 0.000 0.213 25 G C 0.783 175.817 174.900 0.223 0.000 1.143 25 G CA 0.458 45.615 45.100 0.096 0.000 0.764 25 G HN 0.606 nan 8.290 nan 0.000 0.542 26 N N -1.101 117.710 118.700 0.186 0.000 2.118 26 N HA 0.199 4.939 4.740 -0.000 0.000 0.226 26 N C -0.003 175.621 175.510 0.191 0.000 1.305 26 N CA -0.021 53.124 53.050 0.160 0.000 0.890 26 N CB 1.492 40.012 38.487 0.055 0.000 1.118 26 N HN 0.116 nan 8.380 nan 0.000 0.511 27 T N -1.400 113.303 114.554 0.249 0.000 2.864 27 T HA 0.400 4.750 4.350 -0.000 0.000 0.289 27 T C 0.322 175.193 174.700 0.285 0.000 1.082 27 T CA -0.421 61.816 62.100 0.229 0.000 1.009 27 T CB 1.177 70.130 68.868 0.142 0.000 1.234 27 T HN 0.088 nan 8.240 nan 0.000 0.526 28 T N -0.650 114.068 114.554 0.273 0.000 3.092 28 T HA 0.436 4.786 4.350 -0.000 0.000 0.258 28 T C 1.737 176.665 174.700 0.379 0.000 1.031 28 T CA 0.495 62.813 62.100 0.362 0.000 0.925 28 T CB -0.036 69.040 68.868 0.348 0.000 1.036 28 T HN 0.542 nan 8.240 nan 0.000 0.544 29 A N 1.259 124.200 122.820 0.201 0.000 1.969 29 A HA 0.415 4.735 4.320 -0.000 0.000 0.218 29 A C 0.945 178.553 177.584 0.041 0.000 1.169 29 A CA 0.513 52.600 52.037 0.085 0.000 0.635 29 A CB -0.296 18.760 19.000 0.094 0.000 0.810 29 A HN 0.638 nan 8.150 nan 0.000 0.445 30 I N -2.528 118.122 120.570 0.133 0.000 2.436 30 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 30 I C -1.375 174.894 176.117 0.253 0.000 1.010 30 I CA -1.229 60.131 61.300 0.099 0.000 1.098 30 I CB 1.297 39.309 38.000 0.019 0.000 1.266 30 I HN 0.210 nan 8.210 nan 0.000 0.434 31 W N 6.933 128.202 121.300 -0.051 0.000 2.708 31 W HA 0.400 5.060 4.660 -0.001 0.000 0.440 31 W C -0.191 176.274 176.519 -0.091 0.000 0.688 31 W CA -0.586 56.707 57.345 -0.086 0.000 2.213 31 W CB -0.929 28.494 29.460 -0.063 0.000 1.209 31 W HN 0.396 nan 8.180 nan 0.000 0.783 32 N N 0.068 118.821 118.700 0.089 0.000 2.272 32 N HA 0.361 5.101 4.740 -0.000 0.000 0.305 32 N C 0.843 176.309 175.510 -0.072 0.000 1.103 32 N CA 0.144 53.202 53.050 0.014 0.000 0.791 32 N CB 1.807 40.313 38.487 0.032 0.000 1.356 32 N HN 0.162 nan 8.380 nan 0.000 0.486 33 E N -0.426 119.726 120.200 -0.080 0.000 2.514 33 E HA 0.113 4.462 4.350 -0.000 0.000 0.215 33 E C 0.017 176.583 176.600 -0.056 0.000 0.946 33 E CA 0.239 56.574 56.400 -0.109 0.000 1.038 33 E CB 0.114 29.728 29.700 -0.144 0.000 1.069 33 E HN 0.486 nan 8.360 nan 0.000 0.503 34 T N 3.359 117.896 114.554 -0.027 0.000 2.767 34 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 34 T C -2.446 172.267 174.700 0.023 0.000 0.963 34 T CA -1.221 60.878 62.100 -0.001 0.000 1.019 34 T CB 1.605 70.480 68.868 0.011 0.000 0.923 34 T HN 0.099 nan 8.240 nan 0.000 0.468 35 P HA 0.421 nan 4.420 nan 0.000 0.276 35 P C -0.539 176.804 177.300 0.073 0.000 1.244 35 P CA -0.685 62.447 63.100 0.053 0.000 0.801 35 P CB 0.613 32.330 31.700 0.027 0.000 1.006 36 V N -1.637 118.339 119.914 0.103 0.000 3.166 36 V HA 0.775 4.894 4.120 -0.000 0.000 0.317 36 V C -0.605 175.496 176.094 0.012 0.000 1.136 36 V CA -0.827 61.497 62.300 0.040 0.000 1.035 36 V CB 1.877 33.691 31.823 -0.014 0.000 1.110 36 V HN 0.567 nan 8.190 nan 0.000 0.450 37 D N 0.383 120.776 120.400 -0.012 0.000 2.506 37 D HA 0.322 4.962 4.640 -0.000 0.000 0.254 37 D C 0.758 177.039 176.300 -0.032 0.000 1.089 37 D CA -0.746 53.245 54.000 -0.015 0.000 1.050 37 D CB 1.180 41.976 40.800 -0.007 0.000 1.221 37 D HN 0.505 nan 8.370 nan 0.000 0.589 38 L N 0.596 121.803 121.223 -0.027 0.000 2.046 38 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 38 L C 2.196 179.054 176.870 -0.020 0.000 1.077 38 L CA 2.426 57.246 54.840 -0.032 0.000 0.747 38 L CB -1.248 40.792 42.059 -0.031 0.000 0.896 38 L HN 0.617 nan 8.230 nan 0.000 0.432 39 A N -0.493 122.320 122.820 -0.011 0.000 1.940 39 A HA -0.282 4.037 4.320 -0.000 0.000 0.219 39 A C 2.264 179.859 177.584 0.018 0.000 1.176 39 A CA 1.881 53.920 52.037 0.003 0.000 0.631 39 A CB -0.982 18.020 19.000 0.003 0.000 0.814 39 A HN 0.685 nan 8.150 nan 0.000 0.446 40 N N -0.380 118.321 118.700 0.002 0.000 2.120 40 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 40 N C 1.760 177.289 175.510 0.032 0.000 1.024 40 N CA 1.203 54.254 53.050 0.001 0.000 0.852 40 N CB -0.237 38.223 38.487 -0.045 0.000 1.003 40 N HN 0.297 nan 8.380 nan 0.000 0.424 41 R N 0.688 121.190 120.500 0.004 0.000 2.115 41 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 41 R C 2.076 178.552 176.300 0.293 0.000 1.100 41 R CA 0.663 56.831 56.100 0.114 0.000 0.980 41 R CB -0.711 29.579 30.300 -0.018 0.000 0.875 41 R HN 0.435 nan 8.270 nan 0.000 0.445 42 Q N 0.782 120.664 119.800 0.136 0.000 2.119 42 Q HA 0.005 4.344 4.340 -0.000 0.000 0.201 42 Q C 1.813 177.924 176.000 0.185 0.000 0.972 42 Q CA 1.841 57.711 55.803 0.111 0.000 0.847 42 Q CB -0.185 28.563 28.738 0.017 0.000 0.903 42 Q HN 0.270 nan 8.270 nan 0.000 0.433 43 A N -0.564 122.353 122.820 0.161 0.000 1.898 43 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 43 A C 1.889 179.591 177.584 0.196 0.000 1.181 43 A CA 1.244 53.368 52.037 0.146 0.000 0.620 43 A CB -1.270 17.795 19.000 0.109 0.000 0.819 43 A HN 0.743 nan 8.150 nan 0.000 0.442 44 W N -0.229 121.094 121.300 0.039 0.000 2.358 44 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 44 W C 1.735 178.294 176.519 0.067 0.000 1.208 44 W CA 1.637 59.002 57.345 0.032 0.000 1.274 44 W CB -0.534 28.917 29.460 -0.016 0.000 1.138 44 W HN 0.324 nan 8.180 nan 0.000 0.515 45 F N 1.755 121.610 119.950 -0.159 0.000 2.134 45 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 45 F C 2.109 177.754 175.800 -0.260 0.000 1.097 45 F CA 2.561 60.338 58.000 -0.371 0.000 1.264 45 F CB -0.524 38.394 39.000 -0.137 0.000 1.001 45 F HN -0.202 nan 8.300 nan 0.000 0.479 46 D N 0.372 120.804 120.400 0.053 0.000 2.149 46 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 46 D C 2.393 178.624 176.300 -0.115 0.000 0.972 46 D CA 1.292 55.282 54.000 -0.017 0.000 0.835 46 D CB -0.598 40.250 40.800 0.079 0.000 0.966 46 D HN 0.393 nan 8.370 nan 0.000 0.476 47 A N 1.666 124.434 122.820 -0.088 0.000 1.877 47 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 47 A C 2.172 179.669 177.584 -0.145 0.000 1.186 47 A CA 1.115 53.107 52.037 -0.076 0.000 0.620 47 A CB -0.321 18.677 19.000 -0.002 0.000 0.822 47 A HN 0.031 nan 8.150 nan 0.000 0.443 48 R N -0.407 119.932 120.500 -0.268 0.000 2.105 48 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 48 R C 2.390 178.520 176.300 -0.285 0.000 1.135 48 R CA 1.369 57.306 56.100 -0.273 0.000 0.967 48 R CB -0.997 28.997 30.300 -0.510 0.000 0.861 48 R HN 0.552 nan 8.270 nan 0.000 0.442 49 A N 1.187 123.795 122.820 -0.354 0.000 1.933 49 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 49 A C 2.170 179.632 177.584 -0.204 0.000 1.175 49 A CA 1.168 53.023 52.037 -0.303 0.000 0.628 49 A CB -0.326 18.482 19.000 -0.319 0.000 0.814 49 A HN 0.246 nan 8.150 nan 0.000 0.444 50 R N -0.604 119.795 120.500 -0.169 0.000 2.189 50 R HA -0.052 4.288 4.340 -0.000 0.000 0.218 50 R C 1.968 178.166 176.300 -0.170 0.000 1.074 50 R CA 1.266 57.287 56.100 -0.133 0.000 0.991 50 R CB -0.158 30.086 30.300 -0.092 0.000 0.883 50 R HN 0.675 nan 8.270 nan 0.000 0.457 51 Q N -0.668 118.991 119.800 -0.235 0.000 2.424 51 Q HA 0.103 4.443 4.340 -0.000 0.000 0.204 51 Q C 0.865 176.552 176.000 -0.522 0.000 0.933 51 Q CA 0.557 56.117 55.803 -0.404 0.000 0.929 51 Q CB 0.879 29.311 28.738 -0.509 0.000 1.037 51 Q HN 0.514 nan 8.270 nan 0.000 0.511 52 G N 0.662 109.266 108.800 -0.327 0.000 2.148 52 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.254 52 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.254 52 G C -0.285 174.526 174.900 -0.147 0.000 0.981 52 G CA -0.141 44.824 45.100 -0.225 0.000 0.670 52 G HN 0.397 nan 8.290 nan 0.000 0.528 53 Y N 1.496 121.718 120.300 -0.130 0.000 2.304 53 Y HA 0.441 4.991 4.550 -0.000 0.000 0.328 53 Y C -1.287 174.399 175.900 -0.357 0.000 1.123 53 Y CA -2.065 55.903 58.100 -0.222 0.000 1.218 53 Y CB 1.397 39.755 38.460 -0.170 0.000 1.207 53 Y HN 0.063 nan 8.280 nan 0.000 0.495 54 P HA 0.293 nan 4.420 nan 0.000 0.281 54 P C -0.851 176.284 177.300 -0.274 0.000 1.249 54 P CA -0.158 62.772 63.100 -0.283 0.000 0.810 54 P CB 1.815 33.372 31.700 -0.238 0.000 1.008 55 I N 2.380 122.837 120.570 -0.188 0.000 2.476 55 I HA 0.299 4.469 4.170 -0.000 0.000 0.281 55 I C 0.029 176.171 176.117 0.041 0.000 1.040 55 I CA -0.660 60.599 61.300 -0.069 0.000 1.094 55 I CB 1.319 39.191 38.000 -0.213 0.000 1.219 55 I HN 0.107 nan 8.210 nan 0.000 0.450 56 L N 6.381 127.676 121.223 0.121 0.000 2.343 56 L HA 0.654 4.994 4.340 -0.000 0.000 0.275 56 L C -0.456 176.540 176.870 0.210 0.000 1.056 56 L CA -0.990 53.927 54.840 0.129 0.000 0.804 56 L CB 2.119 44.236 42.059 0.096 0.000 1.203 56 L HN 0.227 nan 8.230 nan 0.000 0.440 57 V N 1.718 121.732 119.914 0.167 0.000 2.588 57 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 57 V C -0.038 176.136 176.094 0.133 0.000 1.042 57 V CA -0.560 61.851 62.300 0.185 0.000 0.877 57 V CB 1.926 33.843 31.823 0.158 0.000 0.996 57 V HN 0.870 nan 8.190 nan 0.000 0.425 58 A N 3.824 126.726 122.820 0.137 0.000 2.289 58 A HA 0.871 5.190 4.320 -0.000 0.000 0.298 58 A C 0.047 177.683 177.584 0.088 0.000 1.208 58 A CA -0.027 52.068 52.037 0.096 0.000 0.845 58 A CB 1.278 20.331 19.000 0.087 0.000 1.125 58 A HN 0.859 nan 8.150 nan 0.000 0.517 59 S N 0.723 116.463 115.700 0.067 0.000 2.880 59 S HA 0.775 5.245 4.470 -0.000 0.000 0.308 59 S C -1.629 172.998 174.600 0.044 0.000 1.195 59 S CA 0.129 58.363 58.200 0.057 0.000 0.866 59 S CB 1.314 64.548 63.200 0.056 0.000 1.254 59 S HN 1.043 nan 8.310 nan 0.000 0.571 60 D N -0.472 119.950 120.400 0.038 0.000 3.103 60 D HA 0.573 5.213 4.640 -0.000 0.000 0.337 60 D C 0.976 177.292 176.300 0.026 0.000 1.356 60 D CA 0.048 54.066 54.000 0.030 0.000 0.951 60 D CB 0.203 41.020 40.800 0.028 0.000 1.438 60 D HN 0.654 nan 8.370 nan 0.000 0.562 61 A N 0.114 122.947 122.820 0.022 0.000 1.927 61 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 61 A C 2.180 179.776 177.584 0.019 0.000 1.185 61 A CA 3.504 55.552 52.037 0.019 0.000 0.639 61 A CB -1.546 17.463 19.000 0.016 0.000 0.820 61 A HN 0.882 nan 8.150 nan 0.000 0.451 62 A N -2.056 120.776 122.820 0.020 0.000 2.019 62 A HA 0.286 4.605 4.320 -0.000 0.000 0.219 62 A C 2.213 179.809 177.584 0.021 0.000 1.164 62 A CA 1.697 53.745 52.037 0.019 0.000 0.644 62 A CB -1.096 17.916 19.000 0.021 0.000 0.805 62 A HN 2.106 nan 8.150 nan 0.000 0.449 63 G N -1.178 107.638 108.800 0.025 0.000 2.143 63 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.249 63 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.249 63 G C -0.082 174.837 174.900 0.032 0.000 0.981 63 G CA 0.459 45.576 45.100 0.027 0.000 0.665 63 G HN 0.641 nan 8.290 nan 0.000 0.528 64 E N -0.582 119.639 120.200 0.035 0.000 2.319 64 E HA 0.473 4.822 4.350 -0.000 0.000 0.268 64 E C 0.385 177.019 176.600 0.056 0.000 1.050 64 E CA -0.767 55.657 56.400 0.040 0.000 0.878 64 E CB 1.718 31.440 29.700 0.037 0.000 1.066 64 E HN 0.069 nan 8.360 nan 0.000 0.406 65 V N 4.512 124.466 119.914 0.067 0.000 2.397 65 V HA -0.025 4.095 4.120 -0.000 0.000 0.262 65 V C 1.005 177.165 176.094 0.110 0.000 1.047 65 V CA 0.411 62.771 62.300 0.099 0.000 1.003 65 V CB -0.113 31.776 31.823 0.110 0.000 1.037 65 V HN 0.623 nan 8.190 nan 0.000 0.480 66 L N 4.166 125.453 121.223 0.107 0.000 2.529 66 L HA 0.478 4.818 4.340 -0.000 0.000 0.223 66 L C 1.066 178.010 176.870 0.123 0.000 1.113 66 L CA 0.599 55.498 54.840 0.098 0.000 0.861 66 L CB -0.081 42.022 42.059 0.073 0.000 1.012 66 L HN 0.788 nan 8.230 nan 0.000 0.461 67 G N -0.687 108.215 108.800 0.170 0.000 2.387 67 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 67 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 67 G C -2.188 172.894 174.900 0.303 0.000 1.509 67 G CA -0.449 44.771 45.100 0.200 0.000 0.806 67 G HN -0.023 nan 8.290 nan 0.000 0.546 68 Y N -1.455 118.965 120.300 0.200 0.000 2.638 68 Y HA 0.914 5.464 4.550 -0.000 0.000 0.335 68 Y C -0.443 175.616 175.900 0.264 0.000 1.155 68 Y CA -1.008 57.229 58.100 0.229 0.000 1.046 68 Y CB 1.445 40.068 38.460 0.271 0.000 1.303 68 Y HN 1.694 nan 8.280 nan 0.000 0.460 69 A N 1.425 124.449 122.820 0.340 0.000 2.612 69 A HA 0.866 5.186 4.320 -0.000 0.000 0.293 69 A C -1.189 176.582 177.584 0.311 0.000 1.075 69 A CA -0.027 52.133 52.037 0.206 0.000 0.680 69 A CB 1.534 20.587 19.000 0.088 0.000 1.279 69 A HN 1.470 nan 8.150 nan 0.000 0.411 70 S N -1.122 114.746 115.700 0.281 0.000 2.636 70 S HA 0.813 5.282 4.470 -0.000 0.000 0.266 70 S C -1.935 172.792 174.600 0.212 0.000 1.147 70 S CA -0.122 58.188 58.200 0.184 0.000 0.815 70 S CB 1.114 64.511 63.200 0.327 0.000 1.119 70 S HN 1.874 nan 8.310 nan 0.000 0.470 71 Y N -0.911 119.442 120.300 0.088 0.000 2.597 71 Y HA 0.883 5.433 4.550 -0.001 0.000 0.340 71 Y C -0.068 175.647 175.900 -0.307 0.000 1.097 71 Y CA -0.519 57.564 58.100 -0.029 0.000 1.037 71 Y CB 0.979 39.425 38.460 -0.024 0.000 1.305 71 Y HN 0.935 nan 8.280 nan 0.000 0.463 72 G N 0.114 108.848 108.800 -0.110 0.000 2.782 72 G HA2 0.346 4.306 3.960 -0.000 0.000 0.304 72 G HA3 0.346 4.306 3.960 -0.000 0.000 0.304 72 G C -1.777 173.012 174.900 -0.185 0.000 1.315 72 G CA -1.121 43.713 45.100 -0.444 0.000 0.791 72 G HN 0.582 nan 8.290 nan 0.000 0.519 73 D N -0.399 120.046 120.400 0.075 0.000 2.525 73 D HA 0.023 4.663 4.640 -0.000 0.000 0.235 73 D C 0.320 176.719 176.300 0.164 0.000 1.137 73 D CA -0.066 54.039 54.000 0.175 0.000 0.868 73 D CB 1.409 42.310 40.800 0.169 0.000 1.180 73 D HN 0.408 nan 8.370 nan 0.000 0.465 74 W N 3.866 125.160 121.300 -0.010 0.000 2.488 74 W HA 0.042 4.702 4.660 -0.000 0.000 0.304 74 W C 0.189 176.623 176.519 -0.140 0.000 1.175 74 W CA 0.683 57.992 57.345 -0.060 0.000 1.365 74 W CB 0.374 29.796 29.460 -0.064 0.000 1.131 74 W HN 0.164 nan 8.180 nan 0.000 0.520 75 R N 0.602 120.870 120.500 -0.386 0.000 2.621 75 R HA 0.231 4.571 4.340 -0.000 0.000 0.284 75 R C -2.274 173.778 176.300 -0.413 0.000 0.998 75 R CA -1.933 53.752 56.100 -0.691 0.000 0.895 75 R CB 2.016 31.491 30.300 -1.374 0.000 1.195 75 R HN -0.231 nan 8.270 nan 0.000 0.450 76 P HA 0.099 nan 4.420 nan 0.000 0.226 76 P C -1.209 175.580 177.300 -0.853 0.000 1.783 76 P CA 0.377 63.133 63.100 -0.574 0.000 0.980 76 P CB -0.237 31.152 31.700 -0.518 0.000 1.967 77 F N -1.146 118.892 119.950 0.148 0.000 2.631 77 F HA 0.283 4.810 4.527 -0.000 0.000 0.308 77 F C 1.520 177.461 175.800 0.236 0.000 1.097 77 F CA -0.932 57.195 58.000 0.210 0.000 0.952 77 F CB 1.478 40.671 39.000 0.322 0.000 1.307 77 F HN -0.164 nan 8.300 nan 0.000 0.450 78 E N 1.171 121.570 120.200 0.332 0.000 2.153 78 E HA -0.105 4.244 4.350 -0.000 0.000 0.194 78 E C 2.090 178.788 176.600 0.164 0.000 0.988 78 E CA 1.298 57.819 56.400 0.201 0.000 0.811 78 E CB -0.087 29.690 29.700 0.129 0.000 0.746 78 E HN 0.889 nan 8.360 nan 0.000 0.466 79 G N -0.354 108.524 108.800 0.130 0.000 2.625 79 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.214 79 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.214 79 G C 0.687 175.443 174.900 -0.239 0.000 1.132 79 G CA 0.194 45.230 45.100 -0.107 0.000 0.782 79 G HN 0.167 nan 8.290 nan 0.000 0.538 80 F N 0.231 120.296 119.950 0.192 0.000 2.668 80 F HA 0.237 4.764 4.527 -0.000 0.000 0.301 80 F C 2.200 178.123 175.800 0.205 0.000 1.106 80 F CA -0.584 57.553 58.000 0.229 0.000 1.289 80 F CB 0.409 39.589 39.000 0.301 0.000 1.006 80 F HN 0.049 nan 8.300 nan 0.000 0.535 81 R N -0.097 120.568 120.500 0.275 0.000 2.341 81 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 81 R C 1.679 178.098 176.300 0.198 0.000 1.082 81 R CA 1.211 57.448 56.100 0.229 0.000 1.017 81 R CB -0.823 29.571 30.300 0.156 0.000 0.860 81 R HN 0.329 nan 8.270 nan 0.000 0.473 82 G N 0.480 109.386 108.800 0.176 0.000 3.088 82 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 82 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 82 G C -0.216 174.784 174.900 0.166 0.000 1.159 82 G CA -0.081 45.108 45.100 0.149 0.000 0.760 82 G HN 0.226 nan 8.290 nan 0.000 0.550 83 T N 0.542 115.226 114.554 0.217 0.000 2.841 83 T HA 0.568 4.918 4.350 -0.000 0.000 0.283 83 T C -0.463 174.340 174.700 0.172 0.000 1.000 83 T CA -0.449 61.753 62.100 0.169 0.000 0.977 83 T CB 2.314 71.338 68.868 0.260 0.000 0.979 83 T HN 0.326 nan 8.240 nan 0.000 0.446 84 V N 0.162 120.086 119.914 0.017 0.000 3.102 84 V HA 0.797 4.917 4.120 -0.000 0.000 0.312 84 V C -0.832 175.254 176.094 -0.013 0.000 1.135 84 V CA -1.102 61.190 62.300 -0.013 0.000 1.022 84 V CB 2.222 33.897 31.823 -0.246 0.000 1.056 84 V HN 0.901 nan 8.190 nan 0.000 0.436 85 E N 1.865 122.110 120.200 0.075 0.000 2.222 85 E HA 0.454 4.804 4.350 -0.000 0.000 0.267 85 E C -1.195 175.481 176.600 0.126 0.000 0.884 85 E CA -0.688 55.763 56.400 0.085 0.000 0.764 85 E CB 1.441 31.259 29.700 0.196 0.000 1.169 85 E HN 1.072 nan 8.360 nan 0.000 0.413 86 H N 0.694 119.825 119.070 0.101 0.000 2.570 86 H HA 0.670 5.225 4.556 -0.001 0.000 0.342 86 H C -1.087 174.271 175.328 0.049 0.000 1.245 86 H CA -0.715 55.413 56.048 0.133 0.000 1.318 86 H CB 1.714 31.563 29.762 0.144 0.000 1.694 86 H HN 0.384 nan 8.280 nan 0.000 0.592 87 S N 0.508 116.277 115.700 0.115 0.000 2.543 87 S HA 0.517 4.987 4.470 -0.000 0.000 0.271 87 S C -1.409 173.061 174.600 -0.216 0.000 1.148 87 S CA -0.846 57.274 58.200 -0.133 0.000 0.914 87 S CB 1.414 64.564 63.200 -0.082 0.000 1.096 87 S HN 0.514 nan 8.310 nan 0.000 0.471 88 V N 3.000 122.607 119.914 -0.511 0.000 2.709 88 V HA 0.628 4.747 4.120 -0.000 0.000 0.308 88 V C -1.755 173.850 176.094 -0.815 0.000 1.062 88 V CA -0.619 61.393 62.300 -0.480 0.000 0.901 88 V CB 1.468 33.184 31.823 -0.177 0.000 1.003 88 V HN 0.959 nan 8.190 nan 0.000 0.425 89 Y N 2.438 122.558 120.300 -0.300 0.000 2.421 89 Y HA 0.708 5.257 4.550 -0.001 0.000 0.339 89 Y C -0.280 175.543 175.900 -0.129 0.000 0.996 89 Y CA -1.042 56.912 58.100 -0.245 0.000 1.046 89 Y CB 2.117 40.358 38.460 -0.366 0.000 1.226 89 Y HN 0.349 nan 8.280 nan 0.000 0.445 90 V N 3.447 123.414 119.914 0.088 0.000 2.483 90 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 90 V C 0.108 176.263 176.094 0.102 0.000 1.035 90 V CA -1.195 61.154 62.300 0.082 0.000 0.896 90 V CB 1.672 33.521 31.823 0.044 0.000 0.986 90 V HN 0.732 nan 8.190 nan 0.000 0.447 91 R N 2.244 122.808 120.500 0.106 0.000 2.623 91 R HA 0.024 4.363 4.340 -0.000 0.000 0.271 91 R C 1.098 177.438 176.300 0.067 0.000 1.043 91 R CA -0.078 56.078 56.100 0.095 0.000 1.083 91 R CB 0.273 30.628 30.300 0.091 0.000 0.974 91 R HN 0.814 nan 8.270 nan 0.000 0.436 92 D N 1.683 122.118 120.400 0.058 0.000 2.221 92 D HA -0.175 4.465 4.640 -0.000 0.000 0.204 92 D C 0.606 176.927 176.300 0.035 0.000 0.982 92 D CA 1.429 55.455 54.000 0.043 0.000 0.857 92 D CB 0.268 41.090 40.800 0.037 0.000 0.934 92 D HN 0.643 nan 8.370 nan 0.000 0.475 93 D N -0.680 119.741 120.400 0.035 0.000 2.339 93 D HA -0.076 4.564 4.640 -0.000 0.000 0.217 93 D C 1.099 177.417 176.300 0.029 0.000 1.050 93 D CA 0.191 54.208 54.000 0.029 0.000 0.856 93 D CB 0.016 40.833 40.800 0.027 0.000 0.922 93 D HN 0.137 nan 8.370 nan 0.000 0.518 94 Q N 0.417 120.239 119.800 0.036 0.000 2.179 94 Q HA 0.227 4.567 4.340 -0.000 0.000 0.213 94 Q C 0.184 176.202 176.000 0.030 0.000 0.833 94 Q CA -0.176 55.648 55.803 0.035 0.000 0.990 94 Q CB 1.081 29.846 28.738 0.044 0.000 1.132 94 Q HN 0.307 nan 8.270 nan 0.000 0.493 95 R N -0.422 120.095 120.500 0.027 0.000 2.615 95 R HA 0.369 4.709 4.340 -0.000 0.000 0.270 95 R C 0.904 177.214 176.300 0.016 0.000 1.081 95 R CA 0.695 56.809 56.100 0.022 0.000 1.154 95 R CB 0.376 30.690 30.300 0.023 0.000 1.063 95 R HN 0.281 nan 8.270 nan 0.000 0.519 96 G N 1.086 109.893 108.800 0.012 0.000 2.147 96 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 96 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 96 G C 0.224 175.129 174.900 0.008 0.000 1.005 96 G CA 0.390 45.495 45.100 0.009 0.000 0.713 96 G HN 0.605 nan 8.290 nan 0.000 0.515 97 K N -0.490 119.915 120.400 0.009 0.000 2.469 97 K HA 0.465 4.785 4.320 -0.000 0.000 0.204 97 K C 1.641 178.245 176.600 0.006 0.000 1.047 97 K CA 0.104 56.397 56.287 0.010 0.000 1.072 97 K CB 0.908 33.416 32.500 0.014 0.000 0.863 97 K HN 1.214 nan 8.250 nan 0.000 0.530 98 G N 1.663 110.464 108.800 0.001 0.000 2.155 98 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.257 98 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.257 98 G C 0.740 175.636 174.900 -0.006 0.000 0.983 98 G CA 0.272 45.369 45.100 -0.005 0.000 0.676 98 G HN 0.278 nan 8.290 nan 0.000 0.528 99 L N 0.045 121.268 121.223 0.001 0.000 2.093 99 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 99 L C 3.108 179.972 176.870 -0.010 0.000 1.085 99 L CA 1.577 56.421 54.840 0.005 0.000 0.755 99 L CB -0.725 41.347 42.059 0.021 0.000 0.904 99 L HN 0.351 nan 8.230 nan 0.000 0.435 100 G N -0.156 108.629 108.800 -0.024 0.000 2.440 100 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 100 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 100 G C 1.588 176.440 174.900 -0.080 0.000 1.154 100 G CA 0.998 46.065 45.100 -0.054 0.000 0.767 100 G HN 0.191 nan 8.290 nan 0.000 0.552 101 V N 0.360 120.231 119.914 -0.072 0.000 2.343 101 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 101 V C 2.874 178.934 176.094 -0.057 0.000 1.051 101 V CA 2.186 64.436 62.300 -0.082 0.000 1.036 101 V CB -0.615 31.174 31.823 -0.058 0.000 0.654 101 V HN 0.419 nan 8.190 nan 0.000 0.451 102 Q N -0.499 119.282 119.800 -0.032 0.000 2.061 102 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 102 Q C 2.325 178.319 176.000 -0.010 0.000 0.984 102 Q CA 1.754 57.549 55.803 -0.013 0.000 0.846 102 Q CB -0.249 28.490 28.738 0.002 0.000 0.902 102 Q HN 0.547 nan 8.270 nan 0.000 0.421 103 L N -0.080 121.136 121.223 -0.012 0.000 2.056 103 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 103 L C 2.332 179.188 176.870 -0.024 0.000 1.078 103 L CA 0.461 55.302 54.840 0.001 0.000 0.749 103 L CB -0.381 41.683 42.059 0.007 0.000 0.901 103 L HN 0.263 nan 8.230 nan 0.000 0.433 104 L N -0.047 121.126 121.223 -0.082 0.000 2.046 104 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 104 L C 2.584 179.409 176.870 -0.076 0.000 1.077 104 L CA 1.791 56.543 54.840 -0.148 0.000 0.747 104 L CB -0.794 41.100 42.059 -0.275 0.000 0.896 104 L HN 0.325 nan 8.230 nan 0.000 0.432 105 Q N -0.795 118.975 119.800 -0.050 0.000 2.135 105 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 105 Q C 2.032 178.033 176.000 0.001 0.000 0.981 105 Q CA 1.995 57.785 55.803 -0.021 0.000 0.856 105 Q CB -0.179 28.548 28.738 -0.019 0.000 0.902 105 Q HN 0.622 nan 8.270 nan 0.000 0.425 106 A N 0.681 123.509 122.820 0.012 0.000 1.930 106 A HA -0.097 4.222 4.320 -0.000 0.000 0.217 106 A C 2.051 179.676 177.584 0.068 0.000 1.175 106 A CA 0.958 53.016 52.037 0.035 0.000 0.627 106 A CB -0.546 18.476 19.000 0.038 0.000 0.815 106 A HN 0.450 nan 8.150 nan 0.000 0.443 107 L N -0.579 120.694 121.223 0.084 0.000 2.056 107 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 107 L C 2.451 179.427 176.870 0.177 0.000 1.078 107 L CA 1.211 56.167 54.840 0.193 0.000 0.749 107 L CB -0.505 41.685 42.059 0.218 0.000 0.901 107 L HN 0.370 nan 8.230 nan 0.000 0.433 108 I N -0.246 120.359 120.570 0.059 0.000 2.264 108 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 108 I C 2.415 178.539 176.117 0.012 0.000 1.111 108 I CA 1.390 62.690 61.300 -0.000 0.000 1.382 108 I CB -0.257 37.723 38.000 -0.033 0.000 1.060 108 I HN 0.313 nan 8.210 nan 0.000 0.418 109 E N 0.247 120.467 120.200 0.034 0.000 2.106 109 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 109 E C 2.336 178.975 176.600 0.064 0.000 0.984 109 E CA 0.666 57.086 56.400 0.033 0.000 0.806 109 E CB 0.037 29.755 29.700 0.029 0.000 0.750 109 E HN 0.336 nan 8.360 nan 0.000 0.458 110 R N 0.496 121.065 120.500 0.114 0.000 2.075 110 R HA -0.019 4.320 4.340 -0.000 0.000 0.232 110 R C 2.207 178.627 176.300 0.200 0.000 1.126 110 R CA 1.157 57.351 56.100 0.157 0.000 0.963 110 R CB -0.856 29.561 30.300 0.194 0.000 0.858 110 R HN 0.144 nan 8.270 nan 0.000 0.435 111 A N 1.156 124.096 122.820 0.201 0.000 1.877 111 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 111 A C 2.329 179.927 177.584 0.023 0.000 1.186 111 A CA 1.542 53.610 52.037 0.053 0.000 0.620 111 A CB -0.479 18.374 19.000 -0.244 0.000 0.822 111 A HN 0.232 nan 8.150 nan 0.000 0.443 112 R N -0.516 119.987 120.500 0.004 0.000 2.083 112 R HA -0.130 4.209 4.340 -0.000 0.000 0.237 112 R C 2.314 178.629 176.300 0.024 0.000 1.137 112 R CA 1.475 57.574 56.100 -0.003 0.000 0.951 112 R CB -0.410 29.879 30.300 -0.018 0.000 0.851 112 R HN 0.463 nan 8.270 nan 0.000 0.434 113 A N 0.448 123.292 122.820 0.040 0.000 1.972 113 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 113 A C 1.783 179.399 177.584 0.053 0.000 1.169 113 A CA 1.268 53.331 52.037 0.043 0.000 0.635 113 A CB -0.283 18.745 19.000 0.047 0.000 0.810 113 A HN 0.477 nan 8.150 nan 0.000 0.446 114 Q N -1.459 118.387 119.800 0.078 0.000 2.444 114 Q HA 0.219 4.559 4.340 -0.000 0.000 0.206 114 Q C 0.993 177.036 176.000 0.072 0.000 0.948 114 Q CA 0.313 56.169 55.803 0.088 0.000 0.946 114 Q CB 0.001 28.829 28.738 0.150 0.000 1.027 114 Q HN 0.876 nan 8.270 nan 0.000 0.513 115 G N 1.207 110.040 108.800 0.055 0.000 2.160 115 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 115 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 115 G C 0.011 174.949 174.900 0.063 0.000 1.008 115 G CA -0.082 45.048 45.100 0.050 0.000 0.724 115 G HN 0.250 nan 8.290 nan 0.000 0.514 116 L N -1.247 120.012 121.223 0.059 0.000 2.453 116 L HA 0.501 4.841 4.340 -0.000 0.000 0.261 116 L C 1.675 178.592 176.870 0.078 0.000 1.179 116 L CA -0.544 54.333 54.840 0.062 0.000 0.813 116 L CB 0.776 42.837 42.059 0.004 0.000 1.110 116 L HN 0.247 nan 8.230 nan 0.000 0.466 117 H N 0.229 119.279 119.070 -0.033 0.000 2.439 117 H HA 0.315 4.871 4.556 -0.000 0.000 0.299 117 H C -0.135 175.142 175.328 -0.085 0.000 1.033 117 H CA 0.451 56.469 56.048 -0.050 0.000 1.348 117 H CB 0.661 30.404 29.762 -0.032 0.000 1.449 117 H HN 0.238 nan 8.280 nan 0.000 0.544 121 A N 2.584 125.409 122.820 0.008 0.000 2.343 121 A HA 0.991 5.310 4.320 -0.000 0.000 0.316 121 A C -0.195 177.311 177.584 -0.130 0.000 1.104 121 A CA -0.062 51.838 52.037 -0.228 0.000 0.768 121 A CB 1.729 20.481 19.000 -0.412 0.000 1.213 121 A HN 1.929 nan 8.150 nan 0.000 0.456 122 A N 3.078 125.753 122.820 -0.242 0.000 2.267 122 A HA 0.702 5.022 4.320 -0.000 0.000 0.315 122 A C -0.597 176.717 177.584 -0.451 0.000 1.297 122 A CA -0.249 51.582 52.037 -0.343 0.000 0.865 122 A CB -0.122 18.681 19.000 -0.328 0.000 1.165 122 A HN 0.721 nan 8.150 nan 0.000 0.513 123 I N 1.644 121.963 120.570 -0.419 0.000 2.465 123 I HA 0.268 4.437 4.170 -0.000 0.000 0.291 123 I C 0.349 176.319 176.117 -0.245 0.000 1.014 123 I CA -0.723 60.371 61.300 -0.343 0.000 1.093 123 I CB 1.922 39.734 38.000 -0.313 0.000 1.267 123 I HN 0.627 nan 8.210 nan 0.000 0.431 124 E N 4.200 124.313 120.200 -0.145 0.000 2.406 124 E HA 0.015 4.365 4.350 -0.000 0.000 0.258 124 E C 0.651 177.286 176.600 0.057 0.000 1.043 124 E CA 0.281 56.748 56.400 0.112 0.000 0.929 124 E CB 0.903 30.789 29.700 0.310 0.000 0.969 124 E HN 0.683 nan 8.360 nan 0.000 0.462 125 S N 3.233 118.972 115.700 0.065 0.000 2.441 125 S HA -0.180 4.289 4.470 -0.000 0.000 0.242 125 S C 1.521 176.143 174.600 0.037 0.000 1.018 125 S CA 1.226 59.444 58.200 0.031 0.000 0.988 125 S CB 0.001 63.224 63.200 0.038 0.000 0.778 125 S HN 0.708 nan 8.310 nan 0.000 0.498 126 G N 1.108 109.944 108.800 0.061 0.000 2.813 126 G HA2 -0.069 3.890 3.960 -0.000 0.000 0.209 126 G HA3 -0.069 3.890 3.960 -0.000 0.000 0.209 126 G C 0.600 175.524 174.900 0.041 0.000 1.150 126 G CA -0.205 44.926 45.100 0.051 0.000 0.785 126 G HN 0.369 nan 8.290 nan 0.000 0.535 127 N N 1.438 120.159 118.700 0.036 0.000 2.895 127 N HA 0.320 5.060 4.740 -0.000 0.000 0.277 127 N C 1.603 177.120 175.510 0.012 0.000 1.185 127 N CA 0.278 53.342 53.050 0.024 0.000 1.106 127 N CB 0.689 39.186 38.487 0.016 0.000 1.422 127 N HN 0.103 nan 8.380 nan 0.000 0.521 128 A N 2.393 125.223 122.820 0.017 0.000 1.940 128 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 128 A C 2.150 179.744 177.584 0.018 0.000 1.176 128 A CA 1.860 53.906 52.037 0.015 0.000 0.631 128 A CB -0.499 18.511 19.000 0.017 0.000 0.814 128 A HN 0.579 nan 8.150 nan 0.000 0.446 129 A N -1.087 121.744 122.820 0.020 0.000 1.930 129 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 129 A C 2.466 180.070 177.584 0.032 0.000 1.175 129 A CA 2.037 54.086 52.037 0.021 0.000 0.627 129 A CB -0.883 18.127 19.000 0.017 0.000 0.815 129 A HN 0.540 nan 8.150 nan 0.000 0.443 130 S N -0.439 115.283 115.700 0.037 0.000 2.368 130 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 130 S C 1.883 176.563 174.600 0.133 0.000 1.029 130 S CA 1.350 59.597 58.200 0.079 0.000 0.988 130 S CB -0.505 62.718 63.200 0.039 0.000 0.838 130 S HN 0.490 nan 8.310 nan 0.000 0.462 131 I N 1.136 121.727 120.570 0.035 0.000 2.226 131 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 131 I C 2.666 178.822 176.117 0.065 0.000 1.100 131 I CA 1.124 62.432 61.300 0.013 0.000 1.374 131 I CB -0.789 37.204 38.000 -0.013 0.000 1.057 131 I HN 0.428 nan 8.210 nan 0.000 0.413 132 G N 1.020 109.851 108.800 0.052 0.000 2.418 132 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 132 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 132 G C 1.716 176.647 174.900 0.053 0.000 1.158 132 G CA 0.437 45.565 45.100 0.048 0.000 0.771 132 G HN 0.249 nan 8.290 nan 0.000 0.545 133 L N -0.596 120.654 121.223 0.045 0.000 2.056 133 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 133 L C 2.694 179.551 176.870 -0.022 0.000 1.078 133 L CA 1.183 56.020 54.840 -0.005 0.000 0.749 133 L CB -0.499 41.530 42.059 -0.050 0.000 0.901 133 L HN 0.206 nan 8.230 nan 0.000 0.433 134 H N -0.858 118.171 119.070 -0.068 0.000 2.421 134 H HA -0.098 4.458 4.556 -0.001 0.000 0.298 134 H C 2.419 177.834 175.328 0.144 0.000 1.087 134 H CA 1.220 57.202 56.048 -0.110 0.000 1.330 134 H CB 0.021 29.554 29.762 -0.381 0.000 1.388 134 H HN 0.107 nan 8.280 nan 0.000 0.526 135 R N 0.163 120.786 120.500 0.206 0.000 2.073 135 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 135 R C 2.159 178.534 176.300 0.126 0.000 1.134 135 R CA 1.198 57.398 56.100 0.167 0.000 0.952 135 R CB 0.021 30.381 30.300 0.101 0.000 0.850 135 R HN 0.071 nan 8.270 nan 0.000 0.433 136 R N 0.873 121.425 120.500 0.086 0.000 2.193 136 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 136 R C 1.609 177.944 176.300 0.058 0.000 1.110 136 R CA 1.094 57.225 56.100 0.053 0.000 0.988 136 R CB -0.318 29.999 30.300 0.028 0.000 0.871 136 R HN 0.248 nan 8.270 nan 0.000 0.458 137 L N -1.318 119.969 121.223 0.107 0.000 2.591 137 L HA 0.251 4.591 4.340 -0.000 0.000 0.228 137 L C 1.000 177.916 176.870 0.076 0.000 1.133 137 L CA 0.596 55.502 54.840 0.110 0.000 0.880 137 L CB 0.117 42.278 42.059 0.170 0.000 1.033 137 L HN 0.553 nan 8.230 nan 0.000 0.450 138 G N -0.701 108.147 108.800 0.080 0.000 2.184 138 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.206 138 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.206 138 G C 0.144 174.996 174.900 -0.080 0.000 0.995 138 G CA -0.633 44.443 45.100 -0.041 0.000 0.651 138 G HN 0.140 nan 8.290 nan 0.000 0.511 139 F N 1.709 121.665 119.950 0.011 0.000 2.410 139 F HA 0.568 5.094 4.527 -0.000 0.000 0.334 139 F C 1.035 176.843 175.800 0.013 0.000 1.134 139 F CA 0.188 58.202 58.000 0.023 0.000 1.227 139 F CB 0.681 39.739 39.000 0.098 0.000 1.194 139 F HN 0.063 nan 8.300 nan 0.000 0.571 140 E N 2.266 122.570 120.200 0.173 0.000 2.293 140 E HA 0.385 4.735 4.350 -0.000 0.000 0.270 140 E C -0.995 175.662 176.600 0.094 0.000 0.879 140 E CA -0.855 55.602 56.400 0.096 0.000 0.756 140 E CB 2.619 32.338 29.700 0.032 0.000 1.208 140 E HN 0.400 nan 8.360 nan 0.000 0.428 141 I N 2.252 122.866 120.570 0.073 0.000 2.598 141 I HA -0.083 4.087 4.170 -0.000 0.000 0.284 141 I C 1.067 177.220 176.117 0.061 0.000 1.140 141 I CA 0.646 61.986 61.300 0.067 0.000 1.420 141 I CB 0.405 38.435 38.000 0.050 0.000 1.387 141 I HN 0.573 nan 8.210 nan 0.000 0.553 142 S N 3.207 118.954 115.700 0.078 0.000 2.780 142 S HA 0.428 4.897 4.470 -0.000 0.000 0.248 142 S C 0.215 174.880 174.600 0.108 0.000 1.036 142 S CA -0.181 58.056 58.200 0.061 0.000 1.061 142 S CB 0.798 64.003 63.200 0.008 0.000 1.037 142 S HN 0.827 nan 8.310 nan 0.000 0.584 143 G N 0.457 109.356 108.800 0.165 0.000 2.752 143 G HA2 0.542 4.502 3.960 -0.000 0.000 0.298 143 G HA3 0.542 4.502 3.960 -0.000 0.000 0.298 143 G C -1.895 173.096 174.900 0.152 0.000 1.434 143 G CA -0.460 44.770 45.100 0.217 0.000 1.004 143 G HN 0.227 nan 8.290 nan 0.000 0.560 147 Q N 0.403 120.146 119.800 -0.094 0.000 2.408 147 Q HA -0.212 4.128 4.340 -0.000 0.000 0.290 147 Q C 1.081 176.963 176.000 -0.197 0.000 1.221 147 Q CA 1.036 56.721 55.803 -0.197 0.000 0.895 147 Q CB -2.147 26.250 28.738 -0.569 0.000 1.241 147 Q HN 0.518 nan 8.270 nan 0.000 0.494 148 V N -4.477 115.418 119.914 -0.031 0.000 3.406 148 V HA 0.310 4.430 4.120 -0.000 0.000 0.263 148 V C 0.963 177.131 176.094 0.124 0.000 1.172 148 V CA 1.103 63.417 62.300 0.023 0.000 1.140 148 V CB 0.608 32.468 31.823 0.062 0.000 0.784 148 V HN 0.366 nan 8.190 nan 0.000 0.467 149 G N 0.319 109.196 108.800 0.128 0.000 2.816 149 G HA2 0.725 4.685 3.960 -0.000 0.000 0.288 149 G HA3 0.725 4.685 3.960 -0.000 0.000 0.288 149 G C -1.288 173.527 174.900 -0.142 0.000 1.334 149 G CA -0.450 44.646 45.100 -0.007 0.000 0.978 149 G HN 0.661 nan 8.290 nan 0.000 0.493 150 Q N -1.288 118.275 119.800 -0.394 0.000 2.527 150 Q HA 0.711 5.050 4.340 -0.000 0.000 0.280 150 Q C -1.689 173.987 176.000 -0.541 0.000 0.977 150 Q CA -1.155 54.435 55.803 -0.356 0.000 0.837 150 Q CB 2.403 31.033 28.738 -0.179 0.000 1.454 150 Q HN 0.529 nan 8.270 nan 0.000 0.387 151 K N 1.267 121.371 120.400 -0.493 0.000 2.589 151 K HA 0.446 4.766 4.320 -0.000 0.000 0.265 151 K C -1.497 174.882 176.600 -0.368 0.000 0.935 151 K CA -0.447 55.491 56.287 -0.581 0.000 0.850 151 K CB 0.993 33.027 32.500 -0.776 0.000 1.372 151 K HN 0.582 nan 8.250 nan 0.000 0.420 152 F N 2.398 122.246 119.950 -0.171 0.000 3.091 152 F HA -0.181 4.346 4.527 0.000 0.000 0.288 152 F C 1.114 176.817 175.800 -0.160 0.000 0.907 152 F CA 1.787 59.704 58.000 -0.139 0.000 1.028 152 F CB -1.857 37.075 39.000 -0.114 0.000 1.022 152 F HN 0.990 nan 8.300 nan 0.000 0.665 153 G N -0.165 108.580 108.800 -0.091 0.000 2.159 153 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.256 153 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.256 153 G C 0.298 175.044 174.900 -0.257 0.000 0.977 153 G CA 0.330 45.331 45.100 -0.166 0.000 0.652 153 G HN 0.963 nan 8.290 nan 0.000 0.531 154 R N -1.362 118.988 120.500 -0.250 0.000 2.795 154 R HA 0.623 4.963 4.340 -0.000 0.000 0.275 154 R C -0.274 175.869 176.300 -0.262 0.000 0.981 154 R CA -1.430 54.502 56.100 -0.280 0.000 0.917 154 R CB 1.090 31.319 30.300 -0.118 0.000 1.202 154 R HN 0.149 nan 8.270 nan 0.000 0.469 155 W N 2.067 123.298 121.300 -0.115 0.000 2.158 155 W HA 0.319 4.979 4.660 -0.001 0.000 0.339 155 W C -0.120 176.293 176.519 -0.176 0.000 1.294 155 W CA -0.633 56.627 57.345 -0.142 0.000 1.231 155 W CB 0.596 30.006 29.460 -0.083 0.000 1.143 155 W HN 0.190 nan 8.180 nan 0.000 0.571 156 L N 2.738 123.982 121.223 0.036 0.000 2.370 156 L HA 0.395 4.734 4.340 -0.000 0.000 0.266 156 L C -0.595 176.312 176.870 0.062 0.000 1.002 156 L CA -1.180 53.602 54.840 -0.097 0.000 0.818 156 L CB 1.599 43.279 42.059 -0.632 0.000 1.325 156 L HN 0.252 nan 8.230 nan 0.000 0.418 157 D N 2.273 122.757 120.400 0.139 0.000 2.181 157 D HA 0.550 5.190 4.640 -0.000 0.000 0.248 157 D C -0.771 175.658 176.300 0.215 0.000 1.020 157 D CA -0.152 53.930 54.000 0.136 0.000 0.891 157 D CB 2.645 43.490 40.800 0.075 0.000 1.187 157 D HN 0.245 nan 8.370 nan 0.000 0.443 158 L N 0.812 122.096 121.223 0.102 0.000 2.346 158 L HA 0.482 4.822 4.340 -0.000 0.000 0.276 158 L C -0.764 176.004 176.870 -0.170 0.000 1.006 158 L CA -0.318 54.481 54.840 -0.068 0.000 0.817 158 L CB 1.698 43.628 42.059 -0.215 0.000 1.272 158 L HN 0.220 nan 8.230 nan 0.000 0.421 159 T N 4.539 118.963 114.554 -0.217 0.000 2.779 159 T HA 0.465 4.815 4.350 -0.000 0.000 0.280 159 T C -0.515 174.063 174.700 -0.204 0.000 0.987 159 T CA -0.069 61.942 62.100 -0.149 0.000 0.966 159 T CB 0.737 69.550 68.868 -0.091 0.000 0.933 159 T HN 0.309 nan 8.240 nan 0.000 0.442 163 L N 2.071 123.070 121.223 -0.374 0.000 2.376 163 L HA 0.561 4.900 4.340 -0.000 0.000 0.275 163 L C -1.431 175.194 176.870 -0.409 0.000 0.987 163 L CA -0.311 54.175 54.840 -0.590 0.000 0.828 163 L CB 1.950 43.289 42.059 -1.200 0.000 1.249 163 L HN 0.782 nan 8.230 nan 0.000 0.409 164 N N 4.982 123.475 118.700 -0.345 0.000 2.411 164 N HA 0.161 4.901 4.740 -0.000 0.000 0.259 164 N C 0.677 175.985 175.510 -0.337 0.000 1.103 164 N CA 0.030 52.850 53.050 -0.384 0.000 0.954 164 N CB 0.908 39.194 38.487 -0.335 0.000 1.085 164 N HN 0.859 nan 8.380 nan 0.000 0.485 165 L N 1.566 122.589 121.223 -0.333 0.000 2.376 165 L HA 0.067 4.406 4.340 -0.000 0.000 0.219 165 L C 0.283 177.069 176.870 -0.140 0.000 1.133 165 L CA 0.722 55.434 54.840 -0.214 0.000 0.816 165 L CB -0.062 41.899 42.059 -0.163 0.000 0.933 165 L HN 0.461 nan 8.230 nan 0.000 0.449 166 D N -1.592 118.721 120.400 -0.145 0.000 2.584 166 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 166 D C -2.025 174.279 176.300 0.007 0.000 1.302 166 D CA -1.349 52.634 54.000 -0.028 0.000 0.884 166 D CB 1.073 41.909 40.800 0.061 0.000 1.456 166 D HN -0.229 nan 8.370 nan 0.000 0.528 167 P HA -0.099 nan 4.420 nan 0.000 0.218 167 P C 1.281 178.598 177.300 0.028 0.000 1.148 167 P CA 1.269 64.357 63.100 -0.019 0.000 0.822 167 P CB 0.118 31.787 31.700 -0.051 0.000 0.784 168 T N -3.957 110.610 114.554 0.021 0.000 3.160 168 T HA 0.027 4.376 4.350 -0.000 0.000 0.257 168 T C 1.011 175.727 174.700 0.027 0.000 1.147 168 T CA -0.092 62.019 62.100 0.018 0.000 1.064 168 T CB -0.609 68.262 68.868 0.005 0.000 0.949 168 T HN -0.174 nan 8.240 nan 0.000 0.526 169 R N 2.520 123.055 120.500 0.058 0.000 2.608 169 R HA 0.316 4.655 4.340 -0.000 0.000 0.277 169 R C 1.492 177.793 176.300 0.002 0.000 1.341 169 R CA 0.149 56.269 56.100 0.032 0.000 1.199 169 R CB -0.592 29.740 30.300 0.053 0.000 1.156 169 R HN 0.346 nan 8.270 nan 0.000 0.558 170 S N 1.501 117.194 115.700 -0.010 0.000 2.440 170 S HA -0.025 4.444 4.470 -0.000 0.000 0.238 170 S C 0.755 175.323 174.600 -0.053 0.000 1.010 170 S CA 0.535 58.722 58.200 -0.021 0.000 0.972 170 S CB -0.046 63.144 63.200 -0.016 0.000 0.774 170 S HN 0.589 nan 8.310 nan 0.000 0.501 171 A N 0.985 123.757 122.820 -0.080 0.000 2.610 171 A HA 0.735 5.055 4.320 -0.000 0.000 0.291 171 A C -2.861 174.644 177.584 -0.132 0.000 1.086 171 A CA -1.615 50.359 52.037 -0.104 0.000 0.677 171 A CB 0.445 19.405 19.000 -0.067 0.000 1.278 171 A HN 0.223 nan 8.150 nan 0.000 0.414 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 63.021 63.100 -0.131 0.000 0.800 172 P CB 0.000 31.627 31.700 -0.122 0.000 0.726