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 3knj_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.345 176.300 0.074 0.000 2.045 5 D CA 0.000 54.051 54.000 0.085 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 6 F N 1.697 121.649 119.950 0.004 0.000 2.586 6 F HA 0.229 4.756 4.527 0.000 0.000 0.344 6 F C 2.237 178.038 175.800 0.001 0.000 1.188 6 F CA -0.035 57.967 58.000 0.004 0.000 1.359 6 F CB 0.502 39.507 39.000 0.008 0.000 1.129 6 F HN -0.083 nan 8.300 nan 0.000 0.609 7 E N 1.098 121.404 120.200 0.177 0.000 1.964 7 E HA -0.200 4.150 4.350 0.000 0.000 0.209 7 E C -0.246 176.409 176.600 0.091 0.000 0.988 7 E CA 1.762 58.218 56.400 0.095 0.000 0.875 7 E CB -0.133 29.608 29.700 0.068 0.000 0.813 7 E HN 0.538 nan 8.360 nan 0.000 0.533 8 E N -0.735 119.512 120.200 0.078 0.000 7.400 8 E HA -0.174 4.176 4.350 0.000 0.000 0.205 8 E C -1.381 175.233 176.600 0.024 0.000 0.921 8 E CA 0.410 56.838 56.400 0.048 0.000 1.648 8 E CB -0.754 28.979 29.700 0.055 0.000 0.902 8 E HN 0.180 nan 8.360 nan 0.000 0.268 9 K N 5.609 126.015 120.400 0.010 0.000 2.274 9 K HA 0.409 4.729 4.320 0.000 0.000 0.262 9 K C 0.252 176.845 176.600 -0.012 0.000 0.961 9 K CA -0.882 55.405 56.287 -0.001 0.000 0.833 9 K CB 0.995 33.492 32.500 -0.004 0.000 1.102 9 K HN 0.398 nan 8.250 nan 0.000 0.436 10 M N 6.251 125.843 119.600 -0.014 0.000 2.250 10 M HA 0.327 4.807 4.480 0.000 0.000 0.344 10 M C -1.141 175.138 176.300 -0.035 0.000 1.150 10 M CA 0.091 55.377 55.300 -0.024 0.000 1.147 10 M CB 0.299 32.888 32.600 -0.019 0.000 1.498 10 M HN 0.721 nan 8.290 nan 0.000 0.461 11 I N 1.883 122.420 120.570 -0.054 0.000 3.654 11 I HA 0.353 4.523 4.170 0.000 0.000 0.278 11 I C 0.339 176.411 176.117 -0.075 0.000 1.193 11 I CA -1.384 59.879 61.300 -0.062 0.000 1.087 11 I CB 0.831 38.787 38.000 -0.073 0.000 1.372 11 I HN 0.626 nan 8.210 nan 0.000 0.507 12 L N 2.878 124.054 121.223 -0.078 0.000 2.931 12 L HA -0.118 4.222 4.340 0.000 0.000 0.321 12 L C -0.891 175.920 176.870 -0.097 0.000 1.210 12 L CA 1.616 56.409 54.840 -0.079 0.000 0.856 12 L CB -0.550 41.457 42.059 -0.087 0.000 1.164 12 L HN 0.366 nan 8.230 nan 0.000 0.527 13 I N 6.135 126.679 120.570 -0.044 0.000 2.512 13 I HA 0.398 4.568 4.170 0.000 0.000 0.287 13 I C -0.196 175.954 176.117 0.054 0.000 1.069 13 I CA -0.638 60.660 61.300 -0.003 0.000 1.056 13 I CB 1.797 39.801 38.000 0.006 0.000 1.229 13 I HN 0.636 nan 8.210 nan 0.000 0.429 14 R N 4.832 125.396 120.500 0.107 0.000 2.832 14 R HA 0.703 5.043 4.340 0.000 0.000 0.271 14 R C -0.642 175.811 176.300 0.255 0.000 0.996 14 R CA -1.042 55.144 56.100 0.143 0.000 0.977 14 R CB 2.151 32.518 30.300 0.111 0.000 1.168 14 R HN 0.546 nan 8.270 nan 0.000 0.482 15 R N 2.180 122.815 120.500 0.225 0.000 2.332 15 R HA 0.137 4.477 4.340 0.000 0.000 0.306 15 R C -0.123 176.243 176.300 0.110 0.000 1.117 15 R CA -0.191 56.035 56.100 0.210 0.000 1.108 15 R CB 0.853 31.304 30.300 0.251 0.000 1.126 15 R HN 0.974 nan 8.270 nan 0.000 0.548 16 T N 0.661 115.245 114.554 0.050 0.000 3.976 16 T HA 0.671 5.021 4.350 0.000 0.000 0.393 16 T C 0.430 175.181 174.700 0.086 0.000 1.208 16 T CA 0.067 62.206 62.100 0.065 0.000 0.970 16 T CB 0.667 69.550 68.868 0.025 0.000 1.759 16 T HN 0.597 nan 8.240 nan 0.000 0.527 17 A N -0.151 122.629 122.820 -0.068 0.000 2.549 17 A HA 0.688 5.008 4.320 0.000 0.000 0.291 17 A C -1.001 176.445 177.584 -0.231 0.000 1.034 17 A CA -1.156 50.715 52.037 -0.278 0.000 0.655 17 A CB 0.784 19.615 19.000 -0.282 0.000 1.299 17 A HN 1.242 nan 8.150 nan 0.000 0.427 18 R N -0.290 120.026 120.500 -0.308 0.000 2.766 18 R HA 0.896 5.236 4.340 0.000 0.000 0.270 18 R C -1.405 174.766 176.300 -0.216 0.000 1.035 18 R CA -1.015 54.962 56.100 -0.204 0.000 0.911 18 R CB 0.962 31.162 30.300 -0.166 0.000 1.243 18 R HN 0.528 nan 8.270 nan 0.000 0.460 19 M N 0.923 120.437 119.600 -0.143 0.000 2.530 19 M HA 0.473 4.953 4.480 0.000 0.000 0.307 19 M C -1.109 175.138 176.300 -0.088 0.000 1.161 19 M CA -0.507 54.721 55.300 -0.121 0.000 0.903 19 M CB 2.084 34.629 32.600 -0.092 0.000 1.711 19 M HN 0.706 nan 8.290 nan 0.000 0.451 20 Q N 1.046 120.800 119.800 -0.077 0.000 2.438 20 Q HA 0.593 4.933 4.340 0.000 0.000 0.272 20 Q C -1.168 174.808 176.000 -0.041 0.000 0.994 20 Q CA -0.376 55.394 55.803 -0.054 0.000 0.887 20 Q CB 2.687 31.393 28.738 -0.053 0.000 1.432 20 Q HN 0.970 nan 8.270 nan 0.000 0.392 21 A N 1.017 123.819 122.820 -0.030 0.000 2.485 21 A HA 0.033 4.353 4.320 0.000 0.000 0.261 21 A C 1.141 178.715 177.584 -0.018 0.000 1.079 21 A CA 1.668 53.692 52.037 -0.021 0.000 1.106 21 A CB -0.724 18.267 19.000 -0.015 0.000 0.833 21 A HN 1.605 nan 8.150 nan 0.000 0.399 22 G N 1.335 110.127 108.800 -0.013 0.000 2.467 22 G HA2 0.300 4.260 3.960 0.000 0.000 0.302 22 G HA3 0.300 4.260 3.960 0.000 0.000 0.302 22 G C 1.307 176.203 174.900 -0.006 0.000 0.930 22 G CA 1.599 46.695 45.100 -0.007 0.000 1.008 22 G HN 3.056 nan 8.290 nan 0.000 0.512 23 G N -1.369 107.420 108.800 -0.018 0.000 2.328 23 G HA2 0.651 4.611 3.960 0.000 0.000 0.299 23 G HA3 0.651 4.611 3.960 0.000 0.000 0.299 23 G C -0.769 174.093 174.900 -0.063 0.000 1.435 23 G CA -0.361 44.727 45.100 -0.020 0.000 0.865 23 G HN 1.027 nan 8.290 nan 0.000 0.601 24 R N -0.141 120.307 120.500 -0.088 0.000 2.670 24 R HA 0.873 5.213 4.340 0.000 0.000 0.289 24 R C -0.598 175.490 176.300 -0.352 0.000 0.965 24 R CA -1.076 54.874 56.100 -0.250 0.000 0.899 24 R CB 2.393 32.515 30.300 -0.297 0.000 1.173 24 R HN 0.517 nan 8.270 nan 0.000 0.456 25 R N 1.662 121.858 120.500 -0.506 0.000 2.750 25 R HA 0.482 4.822 4.340 0.000 0.000 0.281 25 R C -1.031 174.864 176.300 -0.676 0.000 0.972 25 R CA -0.692 55.180 56.100 -0.379 0.000 0.912 25 R CB 1.561 31.777 30.300 -0.140 0.000 1.187 25 R HN 0.379 nan 8.270 nan 0.000 0.464 26 F N 0.206 120.082 119.950 -0.124 0.000 2.518 26 F HA 0.670 5.197 4.527 0.000 0.000 0.338 26 F C 0.590 176.180 175.800 -0.348 0.000 1.065 26 F CA -0.894 56.950 58.000 -0.260 0.000 1.012 26 F CB 1.160 39.950 39.000 -0.350 0.000 1.297 26 F HN 0.268 nan 8.300 nan 0.000 0.489 27 R N -0.393 119.886 120.500 -0.368 0.000 2.781 27 R HA 0.727 5.067 4.340 0.000 0.000 0.268 27 R C -2.189 173.699 176.300 -0.687 0.000 1.047 27 R CA -0.662 55.223 56.100 -0.357 0.000 0.925 27 R CB 1.734 31.965 30.300 -0.114 0.000 1.246 27 R HN 0.531 nan 8.270 nan 0.000 0.456 28 F N -1.203 118.838 119.950 0.152 0.000 2.629 28 F HA 0.645 5.172 4.527 0.000 0.000 0.316 28 F C 0.307 176.261 175.800 0.257 0.000 1.081 28 F CA -0.830 57.272 58.000 0.170 0.000 0.954 28 F CB 2.545 41.622 39.000 0.128 0.000 1.337 28 F HN 0.562 nan 8.300 nan 0.000 0.474 29 G N 0.014 109.090 108.800 0.459 0.000 2.530 29 G HA2 0.646 4.606 3.960 0.000 0.000 0.316 29 G HA3 0.646 4.606 3.960 0.000 0.000 0.316 29 G C -1.607 173.346 174.900 0.088 0.000 1.298 29 G CA -0.876 44.467 45.100 0.406 0.000 0.948 29 G HN 0.916 nan 8.290 nan 0.000 0.486 30 A N 3.577 126.382 122.820 -0.026 0.000 3.127 30 A HA 0.476 4.796 4.320 0.000 0.000 0.319 30 A C -0.399 177.085 177.584 -0.166 0.000 1.104 30 A CA -0.468 51.533 52.037 -0.061 0.000 0.802 30 A CB 0.403 19.445 19.000 0.070 0.000 1.193 30 A HN 0.720 nan 8.150 nan 0.000 0.479 31 L N 2.888 123.902 121.223 -0.348 0.000 2.418 31 L HA 0.540 4.880 4.340 0.000 0.000 0.274 31 L C -1.059 175.726 176.870 -0.141 0.000 1.135 31 L CA 0.679 55.344 54.840 -0.292 0.000 0.870 31 L CB 0.822 42.674 42.059 -0.345 0.000 1.154 31 L HN 0.343 nan 8.230 nan 0.000 0.462 32 V N 5.520 125.382 119.914 -0.087 0.000 2.925 32 V HA 0.512 4.632 4.120 0.000 0.000 0.311 32 V C -0.003 176.056 176.094 -0.058 0.000 1.104 32 V CA -0.766 61.501 62.300 -0.054 0.000 0.954 32 V CB 2.355 34.168 31.823 -0.016 0.000 1.022 32 V HN 0.565 nan 8.190 nan 0.000 0.427 33 V N 2.494 122.378 119.914 -0.050 0.000 3.096 33 V HA 0.742 4.862 4.120 0.000 0.000 0.319 33 V C -0.468 175.611 176.094 -0.025 0.000 1.082 33 V CA -0.794 61.476 62.300 -0.051 0.000 1.022 33 V CB 2.003 33.798 31.823 -0.047 0.000 1.103 33 V HN 0.573 nan 8.190 nan 0.000 0.455 34 V N 0.713 120.613 119.914 -0.022 0.000 2.567 34 V HA 0.848 4.968 4.120 0.000 0.000 0.298 34 V C 0.154 176.289 176.094 0.070 0.000 1.047 34 V CA 0.154 62.461 62.300 0.011 0.000 0.880 34 V CB 1.573 33.346 31.823 -0.083 0.000 1.009 34 V HN 1.201 nan 8.190 nan 0.000 0.429 35 G N 2.458 111.336 108.800 0.130 0.000 2.696 35 G HA2 0.631 4.591 3.960 0.000 0.000 0.295 35 G HA3 0.631 4.591 3.960 0.000 0.000 0.295 35 G C -0.905 174.084 174.900 0.148 0.000 1.398 35 G CA -0.395 44.787 45.100 0.137 0.000 0.920 35 G HN 0.660 nan 8.290 nan 0.000 0.492 36 D N -0.535 119.927 120.400 0.104 0.000 2.670 36 D HA 0.072 4.712 4.640 0.000 0.000 0.255 36 D C 0.892 177.190 176.300 -0.004 0.000 1.286 36 D CA -0.827 53.178 54.000 0.009 0.000 0.830 36 D CB -0.024 40.731 40.800 -0.075 0.000 1.065 36 D HN 0.522 nan 8.370 nan 0.000 0.486 37 R N 0.126 120.634 120.500 0.013 0.000 3.424 37 R HA -0.212 4.128 4.340 0.000 0.000 0.247 37 R C 0.027 176.324 176.300 -0.006 0.000 1.000 37 R CA 0.750 56.852 56.100 0.002 0.000 0.672 37 R CB -1.490 28.808 30.300 -0.004 0.000 1.042 37 R HN 0.395 nan 8.270 nan 0.000 0.470 38 Q N -1.277 118.522 119.800 -0.002 0.000 2.023 38 Q HA 0.161 4.501 4.340 0.000 0.000 0.211 38 Q C 0.919 176.919 176.000 -0.000 0.000 0.787 38 Q CA 0.673 56.471 55.803 -0.008 0.000 1.035 38 Q CB 1.895 30.621 28.738 -0.021 0.000 1.221 38 Q HN 0.573 nan 8.270 nan 0.000 0.443 39 G N 1.807 110.611 108.800 0.008 0.000 2.168 39 G HA2 -0.184 3.776 3.960 0.000 0.000 0.197 39 G HA3 -0.184 3.776 3.960 0.000 0.000 0.197 39 G C -0.015 174.900 174.900 0.024 0.000 0.997 39 G CA -0.554 44.551 45.100 0.009 0.000 0.658 39 G HN 0.088 nan 8.290 nan 0.000 0.513 40 R N 0.110 120.637 120.500 0.045 0.000 2.451 40 R HA 0.625 4.965 4.340 0.000 0.000 0.307 40 R C -0.671 175.682 176.300 0.089 0.000 0.965 40 R CA -0.439 55.707 56.100 0.076 0.000 0.865 40 R CB 2.462 32.837 30.300 0.125 0.000 1.174 40 R HN 0.407 nan 8.270 nan 0.000 0.455 41 V N -0.491 119.453 119.914 0.050 0.000 2.971 41 V HA 0.880 5.000 4.120 0.000 0.000 0.309 41 V C 0.018 176.103 176.094 -0.014 0.000 1.130 41 V CA -1.050 61.266 62.300 0.026 0.000 0.964 41 V CB 2.195 34.021 31.823 0.005 0.000 1.029 41 V HN 0.875 nan 8.190 nan 0.000 0.427 42 G N 1.241 110.016 108.800 -0.042 0.000 2.694 42 G HA2 0.811 4.771 3.960 0.000 0.000 0.290 42 G HA3 0.811 4.771 3.960 0.000 0.000 0.290 42 G C -2.227 172.613 174.900 -0.099 0.000 1.386 42 G CA -0.868 44.185 45.100 -0.078 0.000 0.872 42 G HN 0.947 nan 8.290 nan 0.000 0.475 43 L N -0.040 121.104 121.223 -0.132 0.000 2.482 43 L HA 0.844 5.184 4.340 0.000 0.000 0.263 43 L C -0.091 176.680 176.870 -0.164 0.000 0.957 43 L CA -0.052 54.691 54.840 -0.163 0.000 0.836 43 L CB 2.242 44.154 42.059 -0.245 0.000 1.324 43 L HN 1.068 nan 8.230 nan 0.000 0.406 44 G N 2.456 111.200 108.800 -0.092 0.000 2.667 44 G HA2 0.521 4.481 3.960 0.000 0.000 0.298 44 G HA3 0.521 4.481 3.960 0.000 0.000 0.298 44 G C -2.143 172.783 174.900 0.043 0.000 1.377 44 G CA -0.474 44.613 45.100 -0.023 0.000 0.964 44 G HN 0.353 nan 8.290 nan 0.000 0.493 45 F N 2.077 121.943 119.950 -0.142 0.000 2.410 45 F HA 0.711 5.238 4.527 0.000 0.000 0.349 45 F C 0.442 176.154 175.800 -0.148 0.000 1.117 45 F CA -1.784 56.163 58.000 -0.088 0.000 1.104 45 F CB 1.681 40.668 39.000 -0.021 0.000 1.122 45 F HN 0.509 nan 8.300 nan 0.000 0.483 46 G N 5.787 114.959 108.800 0.619 0.000 2.468 46 G HA2 0.501 4.461 3.960 0.000 0.000 0.320 46 G HA3 0.501 4.461 3.960 0.000 0.000 0.320 46 G C -1.163 174.012 174.900 0.459 0.000 1.137 46 G CA -0.691 44.655 45.100 0.410 0.000 0.984 46 G HN 0.487 nan 8.290 nan 0.000 0.462 47 K N 0.985 121.493 120.400 0.179 0.000 2.159 47 K HA 0.871 5.191 4.320 0.000 0.000 0.266 47 K C 0.163 176.860 176.600 0.162 0.000 0.975 47 K CA -0.151 56.209 56.287 0.120 0.000 0.865 47 K CB 2.226 34.604 32.500 -0.203 0.000 1.087 47 K HN 0.810 nan 8.250 nan 0.000 0.446 48 A N 2.636 125.586 122.820 0.217 0.000 2.361 48 A HA 0.405 4.725 4.320 0.000 0.000 0.297 48 A C -2.418 175.345 177.584 0.299 0.000 1.036 48 A CA -0.974 51.190 52.037 0.212 0.000 0.589 48 A CB -0.110 19.014 19.000 0.207 0.000 1.418 48 A HN 0.451 nan 8.150 nan 0.000 0.539 49 P HA 0.048 nan 4.420 nan 0.000 0.217 49 P C 0.370 177.965 177.300 0.491 0.000 1.150 49 P CA 1.769 65.053 63.100 0.307 0.000 0.832 49 P CB 0.357 32.167 31.700 0.184 0.000 0.787 50 E N -2.811 117.558 120.200 0.281 0.000 2.450 50 E HA 0.243 4.593 4.350 0.000 0.000 0.272 50 E C 0.802 177.259 176.600 -0.238 0.000 0.967 50 E CA -0.557 55.825 56.400 -0.030 0.000 0.818 50 E CB 0.728 30.419 29.700 -0.015 0.000 1.401 50 E HN -0.391 nan 8.360 nan 0.000 0.450 51 V N 1.035 120.686 119.914 -0.437 0.000 2.427 51 V HA -0.057 4.063 4.120 0.000 0.000 0.248 51 V C -1.444 174.574 176.094 -0.126 0.000 1.051 51 V CA 1.751 63.856 62.300 -0.324 0.000 1.048 51 V CB -1.330 30.296 31.823 -0.329 0.000 0.666 51 V HN 0.570 nan 8.190 nan 0.000 0.456 52 P HA 0.033 nan 4.420 nan 0.000 0.217 52 P C 1.787 179.089 177.300 0.004 0.000 1.154 52 P CA 0.754 63.834 63.100 -0.033 0.000 0.841 52 P CB -0.044 31.639 31.700 -0.028 0.000 0.790 53 L N 0.162 121.395 121.223 0.015 0.000 1.989 53 L HA -0.185 4.155 4.340 0.000 0.000 0.211 53 L C 2.592 179.519 176.870 0.095 0.000 1.071 53 L CA 2.358 57.232 54.840 0.057 0.000 0.749 53 L CB -2.076 40.026 42.059 0.072 0.000 0.890 53 L HN -0.092 nan 8.230 nan 0.000 0.431 54 A N -0.383 122.496 122.820 0.097 0.000 1.884 54 A HA -0.212 4.108 4.320 0.000 0.000 0.219 54 A C 2.400 180.068 177.584 0.140 0.000 1.197 54 A CA 2.539 54.669 52.037 0.154 0.000 0.637 54 A CB -1.199 17.890 19.000 0.147 0.000 0.827 54 A HN 0.218 nan 8.150 nan 0.000 0.450 55 V N -0.078 119.881 119.914 0.076 0.000 2.261 55 V HA -0.297 3.823 4.120 0.000 0.000 0.246 55 V C 2.706 178.852 176.094 0.088 0.000 1.047 55 V CA 2.157 64.496 62.300 0.066 0.000 1.015 55 V CB -0.932 30.905 31.823 0.024 0.000 0.642 55 V HN 0.672 nan 8.190 nan 0.000 0.446 56 Q N 0.583 120.427 119.800 0.074 0.000 2.012 56 Q HA -0.348 3.992 4.340 0.000 0.000 0.211 56 Q C 2.386 178.460 176.000 0.124 0.000 1.009 56 Q CA 2.702 58.550 55.803 0.075 0.000 0.866 56 Q CB -0.346 28.424 28.738 0.054 0.000 0.945 56 Q HN 0.600 nan 8.270 nan 0.000 0.414 57 K N -0.445 120.052 120.400 0.162 0.000 2.052 57 K HA -0.257 4.063 4.320 0.000 0.000 0.215 57 K C 2.060 178.879 176.600 0.366 0.000 1.053 57 K CA 1.845 58.278 56.287 0.243 0.000 0.934 57 K CB -0.394 32.302 32.500 0.326 0.000 0.717 57 K HN 0.341 nan 8.250 nan 0.000 0.450 58 A N 0.575 123.586 122.820 0.318 0.000 1.870 58 A HA -0.239 4.081 4.320 0.000 0.000 0.219 58 A C 2.348 180.058 177.584 0.210 0.000 1.224 58 A CA 2.551 54.748 52.037 0.268 0.000 0.650 58 A CB -1.798 17.288 19.000 0.144 0.000 0.836 58 A HN 0.572 nan 8.150 nan 0.000 0.454 59 G N -1.605 107.276 108.800 0.134 0.000 2.631 59 G HA2 -0.384 3.576 3.960 0.000 0.000 0.219 59 G HA3 -0.384 3.576 3.960 0.000 0.000 0.219 59 G C 1.559 176.520 174.900 0.101 0.000 1.214 59 G CA 1.643 46.793 45.100 0.084 0.000 0.785 59 G HN 0.651 nan 8.290 nan 0.000 0.596 60 Y N 0.755 121.029 120.300 -0.043 0.000 2.193 60 Y HA -0.180 4.370 4.550 0.000 0.000 0.285 60 Y C 2.484 178.322 175.900 -0.103 0.000 1.166 60 Y CA 1.164 59.194 58.100 -0.117 0.000 1.181 60 Y CB -0.700 37.649 38.460 -0.185 0.000 0.976 60 Y HN 0.323 nan 8.280 nan 0.000 0.520 61 Y N -0.415 119.813 120.300 -0.120 0.000 2.352 61 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 61 Y C 2.594 178.405 175.900 -0.148 0.000 1.136 61 Y CA 0.883 58.860 58.100 -0.205 0.000 1.227 61 Y CB -1.001 37.406 38.460 -0.089 0.000 0.991 61 Y HN 0.199 nan 8.280 nan 0.000 0.545 62 A N 0.722 123.570 122.820 0.046 0.000 1.824 62 A HA -0.222 4.098 4.320 0.000 0.000 0.215 62 A C 2.233 179.749 177.584 -0.113 0.000 1.209 62 A CA 1.861 53.872 52.037 -0.044 0.000 0.614 62 A CB -0.795 18.168 19.000 -0.061 0.000 0.852 62 A HN 0.397 nan 8.150 nan 0.000 0.447 63 R N -0.887 119.500 120.500 -0.188 0.000 2.185 63 R HA -0.173 4.167 4.340 0.000 0.000 0.247 63 R C 2.040 178.252 176.300 -0.147 0.000 1.159 63 R CA 1.599 57.524 56.100 -0.292 0.000 0.988 63 R CB -0.327 29.743 30.300 -0.382 0.000 0.871 63 R HN 0.423 nan 8.270 nan 0.000 0.458 64 R N 1.079 121.514 120.500 -0.109 0.000 2.328 64 R HA 0.034 4.374 4.340 0.000 0.000 0.200 64 R C -0.799 175.464 176.300 -0.061 0.000 0.983 64 R CA 0.415 56.456 56.100 -0.099 0.000 1.062 64 R CB -0.136 30.039 30.300 -0.208 0.000 0.956 64 R HN 0.075 nan 8.270 nan 0.000 0.479 65 N N -0.644 118.017 118.700 -0.066 0.000 2.578 65 N HA 0.314 5.054 4.740 0.000 0.000 0.282 65 N C -1.496 173.978 175.510 -0.060 0.000 1.119 65 N CA -0.421 52.599 53.050 -0.050 0.000 0.948 65 N CB 0.838 39.297 38.487 -0.047 0.000 1.546 65 N HN -0.049 nan 8.380 nan 0.000 0.525 66 M N 1.334 120.913 119.600 -0.036 0.000 3.517 66 M HA 0.593 5.073 4.480 0.000 0.000 0.293 66 M C -1.635 174.662 176.300 -0.005 0.000 1.404 66 M CA -0.990 54.297 55.300 -0.022 0.000 0.837 66 M CB 1.993 34.592 32.600 -0.001 0.000 1.756 66 M HN 0.218 nan 8.290 nan 0.000 0.474 67 V N 0.920 120.838 119.914 0.007 0.000 3.177 67 V HA 0.308 4.428 4.120 0.000 0.000 0.287 67 V C -1.939 174.164 176.094 0.016 0.000 1.465 67 V CA -0.653 61.653 62.300 0.010 0.000 1.020 67 V CB 2.510 34.334 31.823 0.001 0.000 1.152 67 V HN 0.888 nan 8.190 nan 0.000 0.448 68 E N 4.087 124.296 120.200 0.016 0.000 2.220 68 E HA 0.452 4.802 4.350 0.000 0.000 0.272 68 E C -0.674 175.929 176.600 0.006 0.000 1.099 68 E CA -0.338 56.070 56.400 0.014 0.000 0.907 68 E CB 1.192 30.901 29.700 0.014 0.000 1.022 68 E HN 0.529 nan 8.360 nan 0.000 0.428 69 V N 4.926 124.841 119.914 0.002 0.000 2.240 69 V HA 0.200 4.320 4.120 0.000 0.000 0.265 69 V C -2.064 174.020 176.094 -0.017 0.000 1.073 69 V CA -2.084 60.210 62.300 -0.009 0.000 0.857 69 V CB 0.417 32.234 31.823 -0.010 0.000 1.114 69 V HN 0.690 nan 8.190 nan 0.000 0.469 70 P HA -0.005 nan 4.420 nan 0.000 0.221 70 P C -0.201 177.075 177.300 -0.040 0.000 1.287 70 P CA 0.505 63.589 63.100 -0.027 0.000 1.317 70 P CB -0.236 31.446 31.700 -0.029 0.000 1.721 71 L N 2.640 123.846 121.223 -0.030 0.000 2.313 71 L HA 0.161 4.501 4.340 0.000 0.000 0.282 71 L C 1.060 177.913 176.870 -0.027 0.000 1.092 71 L CA -0.109 54.713 54.840 -0.031 0.000 0.831 71 L CB 0.478 42.523 42.059 -0.022 0.000 1.159 71 L HN 0.113 nan 8.230 nan 0.000 0.442 72 Q N 5.066 124.847 119.800 -0.032 0.000 2.563 72 Q HA 0.128 4.468 4.340 0.000 0.000 0.232 72 Q C -0.349 175.640 176.000 -0.018 0.000 1.106 72 Q CA -0.087 55.701 55.803 -0.024 0.000 0.913 72 Q CB 0.682 29.404 28.738 -0.027 0.000 1.175 72 Q HN 0.706 nan 8.270 nan 0.000 0.540 73 N N 1.168 119.860 118.700 -0.014 0.000 2.765 73 N HA -0.214 4.526 4.740 0.000 0.000 0.254 73 N C 0.439 175.941 175.510 -0.012 0.000 1.094 73 N CA 0.252 53.295 53.050 -0.011 0.000 0.680 73 N CB -0.610 37.871 38.487 -0.009 0.000 0.902 73 N HN 0.895 nan 8.380 nan 0.000 0.557 74 G N -0.334 108.458 108.800 -0.014 0.000 2.203 74 G HA2 -0.313 3.647 3.960 0.000 0.000 0.263 74 G HA3 -0.313 3.647 3.960 0.000 0.000 0.263 74 G C 0.224 175.114 174.900 -0.016 0.000 1.012 74 G CA 1.590 46.681 45.100 -0.013 0.000 0.749 74 G HN 0.949 nan 8.290 nan 0.000 0.512 75 T N -2.006 112.535 114.554 -0.021 0.000 2.628 75 T HA 0.679 5.029 4.350 0.000 0.000 0.274 75 T C -0.918 173.757 174.700 -0.042 0.000 1.154 75 T CA 0.175 62.259 62.100 -0.026 0.000 1.144 75 T CB 1.001 69.856 68.868 -0.022 0.000 1.734 75 T HN 0.659 nan 8.240 nan 0.000 0.449 76 I N 2.039 122.576 120.570 -0.055 0.000 2.785 76 I HA 0.471 4.641 4.170 0.000 0.000 0.302 76 I C -1.404 174.637 176.117 -0.128 0.000 1.069 76 I CA -2.863 58.379 61.300 -0.098 0.000 1.045 76 I CB 2.965 40.902 38.000 -0.105 0.000 1.236 76 I HN 0.516 nan 8.210 nan 0.000 0.429 77 P HA -0.131 nan 4.420 nan 0.000 0.219 77 P C -0.157 177.042 177.300 -0.168 0.000 1.146 77 P CA 1.704 64.674 63.100 -0.218 0.000 0.808 77 P CB 0.130 31.665 31.700 -0.274 0.000 0.779 78 H N -2.859 116.214 119.070 0.006 0.000 3.720 78 H HA 0.407 4.963 4.556 0.000 0.000 0.324 78 H C -1.049 174.283 175.328 0.007 0.000 1.542 78 H CA -0.770 55.282 56.048 0.006 0.000 1.173 78 H CB -0.044 29.722 29.762 0.007 0.000 1.691 78 H HN -0.179 nan 8.280 nan 0.000 0.825 79 E N 1.132 121.540 120.200 0.347 0.000 2.249 79 E HA 0.656 5.006 4.350 0.000 0.000 0.263 79 E C -0.477 176.263 176.600 0.233 0.000 0.950 79 E CA -0.877 55.642 56.400 0.198 0.000 0.827 79 E CB 2.342 32.099 29.700 0.095 0.000 1.220 79 E HN 0.615 nan 8.360 nan 0.000 0.411 80 I N -3.283 117.367 120.570 0.132 0.000 2.743 80 I HA 0.477 4.647 4.170 0.000 0.000 0.292 80 I C -1.258 174.897 176.117 0.063 0.000 1.343 80 I CA -0.893 60.468 61.300 0.102 0.000 1.038 80 I CB 2.440 40.517 38.000 0.128 0.000 1.311 80 I HN 0.317 nan 8.210 nan 0.000 0.426 81 E N 4.482 124.711 120.200 0.048 0.000 2.255 81 E HA 0.552 4.902 4.350 0.000 0.000 0.245 81 E C -1.400 175.229 176.600 0.049 0.000 0.909 81 E CA -0.676 55.749 56.400 0.042 0.000 0.747 81 E CB 2.376 32.094 29.700 0.030 0.000 1.215 81 E HN 0.455 nan 8.360 nan 0.000 0.424 82 V N 3.477 123.428 119.914 0.061 0.000 2.378 82 V HA 0.187 4.307 4.120 0.000 0.000 0.288 82 V C -0.308 175.844 176.094 0.097 0.000 1.016 82 V CA -0.718 61.629 62.300 0.078 0.000 0.840 82 V CB 1.529 33.402 31.823 0.084 0.000 0.994 82 V HN 0.600 nan 8.190 nan 0.000 0.431 83 E N 4.362 124.619 120.200 0.095 0.000 2.035 83 E HA 0.269 4.619 4.350 0.000 0.000 0.271 83 E C -0.861 175.824 176.600 0.141 0.000 0.953 83 E CA -0.448 56.011 56.400 0.097 0.000 0.777 83 E CB 1.076 30.805 29.700 0.048 0.000 1.104 83 E HN 0.557 nan 8.360 nan 0.000 0.408 84 F N 3.939 123.904 119.950 0.026 0.000 2.515 84 F HA 0.273 4.800 4.527 0.000 0.000 0.353 84 F C 1.309 177.116 175.800 0.012 0.000 1.213 84 F CA -0.022 57.994 58.000 0.025 0.000 1.194 84 F CB -0.400 38.627 39.000 0.046 0.000 1.488 84 F HN 0.669 nan 8.300 nan 0.000 0.619 85 G N 3.862 112.524 108.800 -0.231 0.000 3.089 85 G HA2 -0.512 3.448 3.960 0.000 0.000 0.369 85 G HA3 -0.512 3.448 3.960 0.000 0.000 0.369 85 G C 1.558 176.391 174.900 -0.112 0.000 1.391 85 G CA 1.358 46.322 45.100 -0.228 0.000 1.324 85 G HN 1.082 nan 8.290 nan 0.000 0.748 86 A N -0.099 122.652 122.820 -0.115 0.000 1.842 86 A HA 0.262 4.582 4.320 0.000 0.000 0.217 86 A C 1.860 179.464 177.584 0.034 0.000 1.206 86 A CA 2.733 54.759 52.037 -0.019 0.000 0.630 86 A CB -0.792 18.218 19.000 0.017 0.000 0.839 86 A HN 1.544 nan 8.150 nan 0.000 0.447 87 S N -1.003 114.753 115.700 0.094 0.000 2.593 87 S HA 0.548 5.018 4.470 0.000 0.000 0.297 87 S C -0.334 174.325 174.600 0.099 0.000 1.112 87 S CA -0.793 57.462 58.200 0.093 0.000 1.043 87 S CB 1.794 65.058 63.200 0.107 0.000 1.054 87 S HN 0.522 nan 8.310 nan 0.000 0.516 88 K N 1.072 121.514 120.400 0.070 0.000 2.156 88 K HA 0.724 5.044 4.320 0.000 0.000 0.254 88 K C -1.460 175.176 176.600 0.059 0.000 0.950 88 K CA -0.708 55.617 56.287 0.063 0.000 0.849 88 K CB 0.994 33.519 32.500 0.042 0.000 1.100 88 K HN 0.728 nan 8.250 nan 0.000 0.434 89 I N 3.726 124.331 120.570 0.058 0.000 2.722 89 I HA 0.283 4.453 4.170 0.000 0.000 0.292 89 I C -1.552 174.591 176.117 0.044 0.000 1.267 89 I CA -0.876 60.453 61.300 0.048 0.000 1.036 89 I CB 2.015 40.044 38.000 0.049 0.000 1.281 89 I HN 0.478 nan 8.210 nan 0.000 0.423 90 V N 4.915 124.851 119.914 0.036 0.000 2.735 90 V HA 0.726 4.846 4.120 0.000 0.000 0.310 90 V C -1.488 174.626 176.094 0.033 0.000 1.061 90 V CA -0.624 61.698 62.300 0.037 0.000 0.913 90 V CB 1.833 33.675 31.823 0.032 0.000 1.005 90 V HN 0.585 nan 8.190 nan 0.000 0.428 91 L N 4.372 125.619 121.223 0.040 0.000 2.442 91 L HA 0.574 4.914 4.340 0.000 0.000 0.261 91 L C 0.016 176.910 176.870 0.040 0.000 1.000 91 L CA -0.051 54.808 54.840 0.032 0.000 0.882 91 L CB 1.472 43.545 42.059 0.024 0.000 1.207 91 L HN 0.745 nan 8.230 nan 0.000 0.443 92 K N 4.241 124.661 120.400 0.033 0.000 2.110 92 K HA 0.556 4.876 4.320 0.000 0.000 0.263 92 K C -2.363 174.249 176.600 0.020 0.000 0.975 92 K CA -1.653 54.656 56.287 0.037 0.000 0.895 92 K CB 0.991 33.510 32.500 0.031 0.000 1.060 92 K HN 0.213 nan 8.250 nan 0.000 0.448 93 P HA 0.058 nan 4.420 nan 0.000 0.272 93 P C -1.282 176.021 177.300 0.004 0.000 1.223 93 P CA -0.342 62.758 63.100 0.001 0.000 0.784 93 P CB 1.049 32.746 31.700 -0.004 0.000 0.923 94 A N 1.700 124.519 122.820 -0.001 0.000 2.350 94 A HA 0.668 4.988 4.320 0.000 0.000 0.324 94 A C 0.053 177.636 177.584 -0.001 0.000 1.118 94 A CA -0.768 51.269 52.037 0.001 0.000 0.783 94 A CB 1.065 20.065 19.000 -0.000 0.000 1.236 94 A HN 0.615 nan 8.150 nan 0.000 0.457 95 A N 2.838 125.659 122.820 0.001 0.000 2.466 95 A HA 0.572 4.892 4.320 0.000 0.000 0.238 95 A C -2.305 175.278 177.584 -0.001 0.000 1.074 95 A CA -1.023 51.014 52.037 0.000 0.000 0.774 95 A CB -0.801 18.200 19.000 0.002 0.000 1.015 95 A HN 0.603 nan 8.150 nan 0.000 0.498 96 P HA 0.037 nan 4.420 nan 0.000 0.263 96 P C 0.911 178.210 177.300 -0.002 0.000 1.162 96 P CA 2.314 65.412 63.100 -0.003 0.000 0.758 96 P CB 0.182 31.881 31.700 -0.002 0.000 0.773 97 G N 2.465 111.263 108.800 -0.003 0.000 2.356 97 G HA2 -0.309 3.651 3.960 0.000 0.000 0.296 97 G HA3 -0.309 3.651 3.960 0.000 0.000 0.296 97 G C 0.924 175.823 174.900 -0.002 0.000 1.022 97 G CA 0.685 45.784 45.100 -0.003 0.000 0.961 97 G HN 0.507 nan 8.290 nan 0.000 0.510 98 T N -0.523 114.030 114.554 -0.002 0.000 3.035 98 T HA 0.445 4.795 4.350 0.000 0.000 0.259 98 T C 1.761 176.461 174.700 -0.001 0.000 1.078 98 T CA 1.741 63.841 62.100 -0.001 0.000 1.132 98 T CB -0.072 68.796 68.868 0.000 0.000 0.900 98 T HN 2.173 nan 8.240 nan 0.000 0.480 99 G N 0.470 109.269 108.800 -0.002 0.000 2.660 99 G HA2 -0.101 3.859 3.960 0.000 0.000 0.247 99 G HA3 -0.101 3.859 3.960 0.000 0.000 0.247 99 G C -0.932 173.967 174.900 -0.003 0.000 1.328 99 G CA -0.631 44.468 45.100 -0.003 0.000 0.884 99 G HN 0.333 nan 8.290 nan 0.000 0.531 100 V N 1.703 121.615 119.914 -0.003 0.000 2.349 100 V HA 0.479 4.599 4.120 0.000 0.000 0.284 100 V C 0.433 176.526 176.094 -0.002 0.000 1.014 100 V CA -0.684 61.614 62.300 -0.003 0.000 0.826 100 V CB 1.273 33.094 31.823 -0.005 0.000 1.009 100 V HN 0.914 nan 8.190 nan 0.000 0.431 101 I N 3.068 123.638 120.570 -0.000 0.000 2.291 101 I HA 0.930 5.100 4.170 0.000 0.000 0.290 101 I C 0.048 176.166 176.117 0.002 0.000 1.050 101 I CA -0.299 61.002 61.300 0.001 0.000 1.245 101 I CB 0.474 38.476 38.000 0.003 0.000 1.405 101 I HN 0.598 nan 8.210 nan 0.000 0.478 102 A N 3.895 126.716 122.820 0.001 0.000 2.567 102 A HA 0.748 5.068 4.320 0.000 0.000 0.291 102 A C -0.164 177.420 177.584 0.000 0.000 1.048 102 A CA -0.262 51.776 52.037 0.001 0.000 0.661 102 A CB 0.643 19.643 19.000 -0.000 0.000 1.288 102 A HN 0.929 nan 8.150 nan 0.000 0.424 103 G N -0.442 108.359 108.800 0.001 0.000 2.594 103 G HA2 0.570 4.530 3.960 0.000 0.000 0.243 103 G HA3 0.570 4.530 3.960 0.000 0.000 0.243 103 G C 1.136 176.033 174.900 -0.005 0.000 1.229 103 G CA 0.359 45.459 45.100 -0.000 0.000 0.843 103 G HN 2.092 nan 8.290 nan 0.000 0.578 104 A N 0.922 123.738 122.820 -0.006 0.000 2.298 104 A HA 0.057 4.377 4.320 0.000 0.000 0.215 104 A C 1.878 179.452 177.584 -0.015 0.000 1.193 104 A CA 1.599 53.630 52.037 -0.010 0.000 0.697 104 A CB -0.260 18.734 19.000 -0.010 0.000 0.774 104 A HN 0.469 nan 8.150 nan 0.000 0.492 105 V N 0.364 120.269 119.914 -0.015 0.000 2.785 105 V HA 0.015 4.135 4.120 0.000 0.000 0.226 105 V C -0.519 175.560 176.094 -0.024 0.000 1.127 105 V CA 1.003 63.290 62.300 -0.022 0.000 1.193 105 V CB -0.893 30.919 31.823 -0.019 0.000 0.926 105 V HN 0.315 nan 8.190 nan 0.000 0.507 106 P HA -0.217 nan 4.420 nan 0.000 0.221 106 P C 1.491 178.781 177.300 -0.016 0.000 1.145 106 P CA 1.574 64.663 63.100 -0.018 0.000 0.795 106 P CB -0.080 31.615 31.700 -0.008 0.000 0.775 107 R N 0.884 121.377 120.500 -0.013 0.000 2.088 107 R HA -0.143 4.197 4.340 0.000 0.000 0.232 107 R C 2.240 178.531 176.300 -0.015 0.000 1.136 107 R CA 1.900 57.994 56.100 -0.011 0.000 0.926 107 R CB -1.429 28.865 30.300 -0.009 0.000 0.837 107 R HN -0.017 nan 8.270 nan 0.000 0.429 108 A N 1.770 124.580 122.820 -0.018 0.000 1.901 108 A HA -0.316 4.004 4.320 0.000 0.000 0.227 108 A C 2.321 179.891 177.584 -0.022 0.000 1.551 108 A CA 2.668 54.692 52.037 -0.021 0.000 0.769 108 A CB -1.306 17.676 19.000 -0.029 0.000 0.845 108 A HN 0.536 nan 8.150 nan 0.000 0.481 109 I N -0.359 120.192 120.570 -0.032 0.000 2.145 109 I HA -0.334 3.836 4.170 0.000 0.000 0.244 109 I C 2.420 178.524 176.117 -0.022 0.000 1.075 109 I CA 1.875 63.155 61.300 -0.034 0.000 1.332 109 I CB -0.682 37.289 38.000 -0.048 0.000 1.033 109 I HN 0.370 nan 8.210 nan 0.000 0.410 110 L N 0.194 121.405 121.223 -0.020 0.000 2.191 110 L HA -0.195 4.145 4.340 0.000 0.000 0.212 110 L C 2.437 179.301 176.870 -0.010 0.000 1.103 110 L CA 1.349 56.180 54.840 -0.015 0.000 0.769 110 L CB -0.598 41.453 42.059 -0.014 0.000 0.908 110 L HN 0.321 nan 8.230 nan 0.000 0.438 111 E N 0.190 120.385 120.200 -0.009 0.000 2.033 111 E HA -0.097 4.253 4.350 0.000 0.000 0.189 111 E C 2.288 178.888 176.600 -0.001 0.000 0.979 111 E CA 0.737 57.133 56.400 -0.006 0.000 0.802 111 E CB -0.027 29.670 29.700 -0.005 0.000 0.763 111 E HN 0.383 nan 8.360 nan 0.000 0.449 112 L N 0.597 121.821 121.223 0.002 0.000 2.265 112 L HA -0.062 4.278 4.340 0.000 0.000 0.215 112 L C 2.425 179.304 176.870 0.015 0.000 1.117 112 L CA 0.699 55.547 54.840 0.013 0.000 0.782 112 L CB -0.622 41.448 42.059 0.019 0.000 0.914 112 L HN 0.135 nan 8.230 nan 0.000 0.441 113 A N 0.319 123.142 122.820 0.005 0.000 2.067 113 A HA 0.131 4.451 4.320 0.000 0.000 0.219 113 A C 1.703 179.288 177.584 0.001 0.000 1.158 113 A CA 1.135 53.174 52.037 0.003 0.000 0.661 113 A CB -0.488 18.508 19.000 -0.008 0.000 0.801 113 A HN 0.570 nan 8.150 nan 0.000 0.452 114 G N -1.665 107.134 108.800 -0.001 0.000 2.288 114 G HA2 0.018 3.978 3.960 0.000 0.000 0.205 114 G HA3 0.018 3.978 3.960 0.000 0.000 0.205 114 G C -0.309 174.585 174.900 -0.009 0.000 1.071 114 G CA -0.152 44.946 45.100 -0.005 0.000 0.788 114 G HN 1.138 nan 8.290 nan 0.000 0.491 115 V N -0.732 119.176 119.914 -0.010 0.000 2.656 115 V HA 0.812 4.932 4.120 0.000 0.000 0.307 115 V C 0.697 176.785 176.094 -0.010 0.000 1.051 115 V CA 0.077 62.370 62.300 -0.012 0.000 0.893 115 V CB 1.754 33.568 31.823 -0.015 0.000 0.999 115 V HN 0.327 nan 8.190 nan 0.000 0.426 116 T N -0.111 114.438 114.554 -0.010 0.000 2.954 116 T HA 0.208 4.558 4.350 0.000 0.000 0.252 116 T C -0.051 174.645 174.700 -0.007 0.000 0.983 116 T CA 0.065 62.161 62.100 -0.008 0.000 0.941 116 T CB 0.327 69.191 68.868 -0.007 0.000 1.141 116 T HN 0.649 nan 8.240 nan 0.000 0.500 117 D N 1.081 121.476 120.400 -0.008 0.000 2.425 117 D HA 0.736 5.376 4.640 0.000 0.000 0.240 117 D C -0.883 175.413 176.300 -0.007 0.000 1.080 117 D CA -0.237 53.759 54.000 -0.007 0.000 0.836 117 D CB 2.260 43.056 40.800 -0.006 0.000 1.125 117 D HN 0.110 nan 8.370 nan 0.000 0.525 118 I N 1.154 121.721 120.570 -0.005 0.000 2.890 118 I HA 0.326 4.496 4.170 0.000 0.000 0.301 118 I C -2.024 174.093 176.117 0.000 0.000 1.579 118 I CA -0.352 60.945 61.300 -0.004 0.000 0.959 118 I CB 1.902 39.898 38.000 -0.007 0.000 1.368 118 I HN 0.242 nan 8.210 nan 0.000 0.536 119 L N 3.551 124.776 121.223 0.003 0.000 2.431 119 L HA 0.866 5.206 4.340 0.000 0.000 0.266 119 L C -0.943 175.933 176.870 0.009 0.000 0.978 119 L CA -0.326 54.518 54.840 0.006 0.000 0.822 119 L CB 2.315 44.380 42.059 0.009 0.000 1.310 119 L HN 0.743 nan 8.230 nan 0.000 0.409 120 T N -1.018 113.542 114.554 0.009 0.000 2.792 120 T HA 0.797 5.147 4.350 0.000 0.000 0.303 120 T C -1.010 173.698 174.700 0.013 0.000 1.310 120 T CA -0.884 61.224 62.100 0.012 0.000 1.007 120 T CB 2.782 71.656 68.868 0.010 0.000 1.335 120 T HN 0.424 nan 8.240 nan 0.000 0.504 121 K N -0.616 119.794 120.400 0.017 0.000 2.495 121 K HA 0.634 4.954 4.320 0.000 0.000 0.268 121 K C -1.761 174.851 176.600 0.021 0.000 1.008 121 K CA -0.593 55.704 56.287 0.017 0.000 0.882 121 K CB 2.216 34.726 32.500 0.017 0.000 1.443 121 K HN 0.783 nan 8.250 nan 0.000 0.447 122 E N 1.657 121.869 120.200 0.021 0.000 2.182 122 E HA 0.410 4.761 4.350 0.000 0.000 0.258 122 E C -1.028 175.587 176.600 0.025 0.000 0.879 122 E CA -0.472 55.944 56.400 0.025 0.000 0.754 122 E CB 1.271 30.985 29.700 0.023 0.000 1.162 122 E HN 0.312 nan 8.360 nan 0.000 0.419 123 L N 2.087 123.328 121.223 0.030 0.000 2.362 123 L HA 0.649 4.989 4.340 0.000 0.000 0.271 123 L C 1.012 177.900 176.870 0.029 0.000 1.002 123 L CA -0.522 54.334 54.840 0.027 0.000 0.818 123 L CB 1.734 43.807 42.059 0.025 0.000 1.298 123 L HN 0.859 nan 8.230 nan 0.000 0.420 124 G N 1.867 110.681 108.800 0.023 0.000 3.031 124 G HA2 -0.346 3.614 3.960 0.000 0.000 0.289 124 G HA3 -0.346 3.614 3.960 0.000 0.000 0.289 124 G C 0.291 175.205 174.900 0.023 0.000 1.393 124 G CA 0.356 45.468 45.100 0.021 0.000 1.010 124 G HN 0.834 nan 8.290 nan 0.000 0.579 125 S N -0.107 115.612 115.700 0.031 0.000 2.625 125 S HA 0.714 5.184 4.470 0.000 0.000 0.262 125 S C 1.180 175.803 174.600 0.039 0.000 1.223 125 S CA 1.194 59.416 58.200 0.035 0.000 0.993 125 S CB 1.752 64.980 63.200 0.047 0.000 1.051 125 S HN 0.915 nan 8.310 nan 0.000 0.562 126 R N -0.395 120.130 120.500 0.041 0.000 2.729 126 R HA 0.258 4.598 4.340 0.000 0.000 0.215 126 R C -0.205 176.120 176.300 0.041 0.000 0.970 126 R CA -0.155 55.967 56.100 0.037 0.000 1.196 126 R CB -0.205 30.110 30.300 0.027 0.000 1.670 126 R HN 0.821 nan 8.270 nan 0.000 0.575 127 N N 2.682 121.410 118.700 0.046 0.000 2.030 127 N HA -0.112 4.628 4.740 0.000 0.000 0.292 127 N C -1.910 173.632 175.510 0.054 0.000 1.315 127 N CA -0.195 52.885 53.050 0.051 0.000 0.810 127 N CB 0.931 39.456 38.487 0.063 0.000 1.048 127 N HN -0.076 nan 8.380 nan 0.000 0.492 128 P HA -0.241 nan 4.420 nan 0.000 0.216 128 P C 1.340 178.659 177.300 0.031 0.000 1.167 128 P CA 1.440 64.549 63.100 0.016 0.000 0.933 128 P CB 0.142 31.836 31.700 -0.009 0.000 0.793 129 I N -0.621 119.983 120.570 0.056 0.000 2.238 129 I HA -0.348 3.822 4.170 0.000 0.000 0.195 129 I C 2.034 178.254 176.117 0.172 0.000 0.987 129 I CA 1.934 63.312 61.300 0.130 0.000 1.325 129 I CB -1.649 36.459 38.000 0.180 0.000 1.059 129 I HN -0.075 nan 8.210 nan 0.000 0.391 130 N N 0.575 119.405 118.700 0.217 0.000 2.182 130 N HA -0.246 4.494 4.740 0.000 0.000 0.200 130 N C 1.696 177.304 175.510 0.162 0.000 0.989 130 N CA 1.824 55.050 53.050 0.293 0.000 0.907 130 N CB -0.605 38.121 38.487 0.399 0.000 1.048 130 N HN 0.322 nan 8.380 nan 0.000 0.494 131 I N 0.656 121.295 120.570 0.116 0.000 2.099 131 I HA -0.254 3.916 4.170 0.000 0.000 0.239 131 I C 2.326 178.451 176.117 0.012 0.000 1.066 131 I CA 1.310 62.650 61.300 0.065 0.000 1.324 131 I CB -1.681 36.346 38.000 0.044 0.000 1.037 131 I HN 0.141 nan 8.210 nan 0.000 0.401 132 A N 0.555 123.372 122.820 -0.004 0.000 1.848 132 A HA -0.297 4.023 4.320 0.000 0.000 0.217 132 A C 2.274 179.779 177.584 -0.131 0.000 1.220 132 A CA 1.902 53.895 52.037 -0.072 0.000 0.645 132 A CB -1.664 17.281 19.000 -0.091 0.000 0.842 132 A HN 0.431 nan 8.150 nan 0.000 0.451 133 Y N -0.090 120.055 120.300 -0.259 0.000 2.425 133 Y HA -0.164 4.386 4.550 0.000 0.000 0.285 133 Y C 2.643 178.171 175.900 -0.620 0.000 1.170 133 Y CA 0.977 58.786 58.100 -0.486 0.000 1.304 133 Y CB -0.196 37.805 38.460 -0.764 0.000 0.972 133 Y HN 0.393 nan 8.280 nan 0.000 0.558 134 A N -1.068 121.603 122.820 -0.249 0.000 1.911 134 A HA -0.067 4.253 4.320 0.000 0.000 0.212 134 A C 2.213 179.771 177.584 -0.044 0.000 1.189 134 A CA 1.443 53.419 52.037 -0.102 0.000 0.639 134 A CB -0.894 18.157 19.000 0.084 0.000 0.839 134 A HN 0.342 nan 8.150 nan 0.000 0.449 135 T N 0.584 115.108 114.554 -0.049 0.000 2.569 135 T HA -0.211 4.139 4.350 0.000 0.000 0.263 135 T C 1.982 176.654 174.700 -0.047 0.000 1.074 135 T CA 1.707 63.786 62.100 -0.035 0.000 1.176 135 T CB -0.395 68.448 68.868 -0.041 0.000 0.863 135 T HN 0.213 nan 8.240 nan 0.000 0.410 136 M N 1.197 120.746 119.600 -0.085 0.000 2.308 136 M HA -0.200 4.280 4.480 0.000 0.000 0.257 136 M C 2.364 178.635 176.300 -0.048 0.000 1.070 136 M CA 1.716 56.967 55.300 -0.082 0.000 1.080 136 M CB -1.302 31.215 32.600 -0.137 0.000 1.274 136 M HN 0.238 nan 8.290 nan 0.000 0.434 137 E N -0.229 119.941 120.200 -0.049 0.000 2.169 137 E HA -0.195 4.155 4.350 0.000 0.000 0.202 137 E C 1.938 178.549 176.600 0.019 0.000 1.016 137 E CA 1.727 58.123 56.400 -0.006 0.000 0.817 137 E CB -0.259 29.445 29.700 0.006 0.000 0.736 137 E HN 0.546 nan 8.360 nan 0.000 0.462 138 A N 1.060 123.891 122.820 0.018 0.000 1.851 138 A HA -0.177 4.143 4.320 0.000 0.000 0.216 138 A C 2.414 180.017 177.584 0.032 0.000 1.195 138 A CA 1.587 53.645 52.037 0.036 0.000 0.622 138 A CB -0.891 18.129 19.000 0.033 0.000 0.831 138 A HN 0.290 nan 8.150 nan 0.000 0.444 139 L N -1.200 120.030 121.223 0.010 0.000 2.261 139 L HA -0.129 4.211 4.340 0.000 0.000 0.216 139 L C 2.553 179.429 176.870 0.009 0.000 1.114 139 L CA 1.221 56.062 54.840 0.002 0.000 0.777 139 L CB -0.519 41.533 42.059 -0.013 0.000 0.910 139 L HN 0.407 nan 8.230 nan 0.000 0.440 140 R N 0.514 121.022 120.500 0.013 0.000 2.339 140 R HA -0.064 4.276 4.340 0.000 0.000 0.199 140 R C 0.665 176.984 176.300 0.031 0.000 1.018 140 R CA 0.536 56.646 56.100 0.018 0.000 1.036 140 R CB 0.199 30.510 30.300 0.018 0.000 0.899 140 R HN 0.501 nan 8.270 nan 0.000 0.473 141 Q N 0.350 120.175 119.800 0.043 0.000 2.158 141 Q HA 0.234 4.574 4.340 0.000 0.000 0.306 141 Q C -1.004 175.054 176.000 0.096 0.000 0.878 141 Q CA -0.192 55.648 55.803 0.063 0.000 1.136 141 Q CB 1.146 29.925 28.738 0.069 0.000 1.253 141 Q HN 0.183 nan 8.270 nan 0.000 0.441 142 L N 1.216 122.477 121.223 0.064 0.000 2.343 142 L HA 0.574 4.914 4.340 0.000 0.000 0.275 142 L C 0.163 177.072 176.870 0.066 0.000 1.056 142 L CA -0.806 54.066 54.840 0.053 0.000 0.804 142 L CB 0.925 42.953 42.059 -0.052 0.000 1.203 142 L HN 0.043 nan 8.230 nan 0.000 0.440 143 R N 1.451 122.020 120.500 0.114 0.000 2.850 143 R HA 0.211 4.551 4.340 0.000 0.000 0.266 143 R C -0.307 176.045 176.300 0.087 0.000 1.782 143 R CA -0.514 55.640 56.100 0.089 0.000 1.310 143 R CB 0.918 31.274 30.300 0.093 0.000 1.337 143 R HN 0.827 nan 8.270 nan 0.000 0.546 144 T N -0.904 113.673 114.554 0.038 0.000 2.701 144 T HA -0.098 4.252 4.350 0.000 0.000 0.354 144 T C 1.523 176.249 174.700 0.043 0.000 1.085 144 T CA -0.177 61.941 62.100 0.029 0.000 1.094 144 T CB 1.090 69.963 68.868 0.008 0.000 1.010 144 T HN 0.248 nan 8.240 nan 0.000 0.548 145 K N 0.877 121.299 120.400 0.037 0.000 2.189 145 K HA -0.183 4.137 4.320 0.000 0.000 0.207 145 K C 2.151 178.767 176.600 0.027 0.000 1.046 145 K CA 1.728 58.035 56.287 0.033 0.000 0.928 145 K CB -1.325 31.190 32.500 0.024 0.000 0.720 145 K HN 0.774 nan 8.250 nan 0.000 0.458 146 A N 2.011 124.845 122.820 0.022 0.000 2.213 146 A HA -0.218 4.102 4.320 0.000 0.000 0.192 146 A C 1.470 179.067 177.584 0.021 0.000 1.296 146 A CA 2.034 54.082 52.037 0.018 0.000 0.703 146 A CB -1.177 17.832 19.000 0.015 0.000 0.941 146 A HN 0.418 nan 8.150 nan 0.000 0.517 147 D N -0.184 120.230 120.400 0.022 0.000 4.742 147 D HA -0.324 4.316 4.640 0.000 0.000 0.284 147 D C 1.589 177.903 176.300 0.024 0.000 1.470 147 D CA 2.667 56.681 54.000 0.024 0.000 0.932 147 D CB -1.719 39.099 40.800 0.030 0.000 0.901 147 D HN 0.322 nan 8.370 nan 0.000 0.689 148 V N 0.631 120.562 119.914 0.029 0.000 2.277 148 V HA -0.325 3.795 4.120 0.000 0.000 0.253 148 V C 2.394 178.498 176.094 0.017 0.000 1.067 148 V CA 2.424 64.738 62.300 0.024 0.000 1.047 148 V CB -0.693 31.145 31.823 0.025 0.000 0.649 148 V HN 0.165 nan 8.190 nan 0.000 0.447 149 E N 0.412 120.622 120.200 0.017 0.000 2.033 149 E HA -0.245 4.105 4.350 0.000 0.000 0.199 149 E C 2.363 178.970 176.600 0.012 0.000 1.011 149 E CA 1.570 57.977 56.400 0.013 0.000 0.815 149 E CB -0.508 29.200 29.700 0.013 0.000 0.755 149 E HN 0.556 nan 8.360 nan 0.000 0.451 150 R N 0.299 120.806 120.500 0.012 0.000 2.154 150 R HA -0.148 4.192 4.340 0.000 0.000 0.248 150 R C 2.497 178.804 176.300 0.011 0.000 1.155 150 R CA 1.110 57.217 56.100 0.011 0.000 0.979 150 R CB -0.337 29.970 30.300 0.012 0.000 0.869 150 R HN 0.211 nan 8.270 nan 0.000 0.452 151 L N -0.509 120.721 121.223 0.012 0.000 2.209 151 L HA -0.032 4.309 4.340 0.000 0.000 0.207 151 L C 1.088 177.964 176.870 0.009 0.000 1.094 151 L CA 0.876 55.722 54.840 0.011 0.000 0.790 151 L CB -0.099 41.967 42.059 0.013 0.000 0.932 151 L HN 0.014 nan 8.230 nan 0.000 0.447 152 R N 0.124 120.629 120.500 0.009 0.000 3.311 152 R HA 0.142 4.482 4.340 0.000 0.000 0.332 152 R C 0.903 177.207 176.300 0.007 0.000 1.317 152 R CA -0.399 55.705 56.100 0.007 0.000 1.192 152 R CB 0.342 30.646 30.300 0.007 0.000 1.454 152 R HN 0.083 nan 8.270 nan 0.000 0.605 153 K N 0.579 120.983 120.400 0.007 0.000 1.965 153 K HA -0.090 4.230 4.320 0.000 0.000 0.220 153 K C 1.496 178.099 176.600 0.005 0.000 1.046 153 K CA 1.958 58.249 56.287 0.006 0.000 0.974 153 K CB -0.150 32.353 32.500 0.006 0.000 0.738 153 K HN 0.535 nan 8.250 nan 0.000 0.444 154 G N -1.395 107.408 108.800 0.005 0.000 4.719 154 G HA2 0.289 4.249 3.960 0.000 0.000 0.220 154 G HA3 0.289 4.249 3.960 0.000 0.000 0.220 154 G C -0.155 174.748 174.900 0.004 0.000 0.663 154 G CA 0.613 45.715 45.100 0.004 0.000 0.969 154 G HN 0.607 nan 8.290 nan 0.000 0.716 155 E N 0.000 120.203 120.200 0.004 0.000 2.725 155 E HA 0.000 4.350 4.350 0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440