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 2xm3_1_A DATA FIRST_RESID 9 DATA SEQUENCE EMKKGRGYVY QLEYHLIWCV KYRHQVLVGE VADGLKDILR DIAAQNGLEV DATA SEQUENCE ITMEVMPDHV HLLLSATPQQ AIPDFVKALK GASARRMFVA YPQLKEKLWG DATA SEQUENCE GNLWNPSYCI LTVSENTRAQ IQKYIE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.536 176.600 -0.106 0.000 1.382 9 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 9 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 10 M N 2.533 122.064 119.600 -0.115 0.000 2.180 10 M HA 0.338 4.818 4.480 0.000 0.000 0.358 10 M C -1.079 175.080 176.300 -0.236 0.000 1.233 10 M CA 0.017 55.219 55.300 -0.163 0.000 1.114 10 M CB 1.156 33.687 32.600 -0.116 0.000 1.594 10 M HN -0.084 nan 8.290 nan 0.000 0.467 11 K N 3.448 123.586 120.400 -0.436 0.000 2.098 11 K HA 0.548 4.868 4.320 0.000 0.000 0.258 11 K C -1.091 175.185 176.600 -0.540 0.000 0.973 11 K CA -0.457 55.497 56.287 -0.556 0.000 0.898 11 K CB 1.231 33.236 32.500 -0.826 0.000 1.057 11 K HN 0.462 nan 8.250 nan 0.000 0.447 12 K N 0.299 120.556 120.400 -0.239 0.000 2.371 12 K HA 0.630 4.950 4.320 0.000 0.000 0.251 12 K C -0.458 176.198 176.600 0.092 0.000 0.934 12 K CA -0.916 55.340 56.287 -0.051 0.000 0.798 12 K CB 2.226 34.690 32.500 -0.059 0.000 1.204 12 K HN 0.718 nan 8.250 nan 0.000 0.427 13 G N 0.397 109.250 108.800 0.089 0.000 3.015 13 G HA2 0.223 4.183 3.960 0.000 0.000 0.281 13 G HA3 0.223 4.183 3.960 0.000 0.000 0.281 13 G C 0.185 174.815 174.900 -0.450 0.000 1.386 13 G CA -0.516 44.542 45.100 -0.070 0.000 0.959 13 G HN 0.528 nan 8.290 nan 0.000 0.522 14 R N -0.618 119.591 120.500 -0.485 0.000 2.094 14 R HA -0.011 4.329 4.340 0.000 0.000 0.239 14 R C 1.710 177.747 176.300 -0.438 0.000 1.137 14 R CA 2.482 58.363 56.100 -0.365 0.000 0.943 14 R CB -0.724 29.461 30.300 -0.192 0.000 0.850 14 R HN 0.618 nan 8.270 nan 0.000 0.433 15 G N -1.626 106.715 108.800 -0.765 0.000 4.250 15 G HA2 0.339 4.299 3.960 0.000 0.000 0.295 15 G HA3 0.339 4.299 3.960 0.000 0.000 0.295 15 G C -1.176 173.599 174.900 -0.209 0.000 1.081 15 G CA -0.071 44.828 45.100 -0.336 0.000 0.854 15 G HN 0.362 nan 8.290 nan 0.000 0.524 16 Y N -3.439 116.909 120.300 0.080 0.000 2.662 16 Y HA 0.673 5.223 4.550 0.000 0.000 0.334 16 Y C -1.346 174.668 175.900 0.191 0.000 1.185 16 Y CA -1.664 56.505 58.100 0.115 0.000 1.074 16 Y CB 1.065 39.581 38.460 0.093 0.000 1.330 16 Y HN -0.070 nan 8.280 nan 0.000 0.458 17 V N 2.909 123.038 119.914 0.358 0.000 2.588 17 V HA 0.720 4.840 4.120 0.000 0.000 0.304 17 V C -1.222 175.055 176.094 0.306 0.000 1.042 17 V CA -0.776 61.657 62.300 0.221 0.000 0.877 17 V CB 1.582 33.452 31.823 0.079 0.000 0.996 17 V HN 0.899 nan 8.190 nan 0.000 0.425 18 Y N 1.905 122.250 120.300 0.075 0.000 2.725 18 Y HA 0.766 5.316 4.550 0.000 0.000 0.333 18 Y C -0.904 174.995 175.900 -0.001 0.000 1.242 18 Y CA -1.146 56.975 58.100 0.036 0.000 1.059 18 Y CB 1.894 40.381 38.460 0.045 0.000 1.306 18 Y HN 0.477 nan 8.280 nan 0.000 0.454 19 Q N 2.029 121.907 119.800 0.129 0.000 2.759 19 Q HA 0.499 4.839 4.340 0.000 0.000 0.225 19 Q C -2.477 173.543 176.000 0.034 0.000 0.823 19 Q CA -0.319 55.495 55.803 0.018 0.000 0.828 19 Q CB 1.283 29.986 28.738 -0.059 0.000 1.425 19 Q HN 0.821 nan 8.270 nan 0.000 0.449 20 L N 2.990 124.252 121.223 0.066 0.000 2.343 20 L HA 0.620 4.960 4.340 0.000 0.000 0.278 20 L C -0.471 176.246 176.870 -0.255 0.000 0.996 20 L CA -0.492 54.267 54.840 -0.135 0.000 0.831 20 L CB 1.722 43.746 42.059 -0.058 0.000 1.232 20 L HN 0.478 nan 8.230 nan 0.000 0.413 21 E N 2.990 122.925 120.200 -0.440 0.000 2.293 21 E HA 0.616 4.967 4.350 0.000 0.000 0.270 21 E C -1.764 174.554 176.600 -0.471 0.000 0.879 21 E CA -0.834 55.364 56.400 -0.337 0.000 0.756 21 E CB 2.840 32.413 29.700 -0.210 0.000 1.208 21 E HN 0.309 nan 8.360 nan 0.000 0.428 22 Y N -0.182 120.083 120.300 -0.058 0.000 2.534 22 Y HA 0.314 4.864 4.550 0.000 0.000 0.345 22 Y C -0.156 175.745 175.900 0.003 0.000 1.031 22 Y CA -1.070 57.033 58.100 0.006 0.000 1.022 22 Y CB 1.490 40.033 38.460 0.138 0.000 1.292 22 Y HN 0.460 nan 8.280 nan 0.000 0.459 23 H N 2.495 121.756 119.070 0.319 0.000 2.489 23 H HA 0.506 5.062 4.556 0.000 0.000 0.322 23 H C -1.306 174.209 175.328 0.311 0.000 1.091 23 H CA -0.572 55.664 56.048 0.313 0.000 1.291 23 H CB 2.070 31.997 29.762 0.275 0.000 1.436 23 H HN 0.496 nan 8.280 nan 0.000 0.480 24 L N 5.131 126.626 121.223 0.452 0.000 2.381 24 L HA 0.469 4.809 4.340 0.000 0.000 0.274 24 L C -1.424 175.679 176.870 0.387 0.000 0.988 24 L CA -0.445 54.631 54.840 0.392 0.000 0.824 24 L CB 1.119 43.405 42.059 0.377 0.000 1.263 24 L HN 0.410 nan 8.230 nan 0.000 0.410 25 I N 4.657 125.431 120.570 0.339 0.000 2.647 25 I HA 0.719 4.889 4.170 0.000 0.000 0.295 25 I C -1.301 175.008 176.117 0.319 0.000 1.078 25 I CA -0.099 61.319 61.300 0.197 0.000 1.048 25 I CB 1.954 39.997 38.000 0.071 0.000 1.239 25 I HN 0.753 nan 8.210 nan 0.000 0.421 26 W N 4.014 125.324 121.300 0.017 0.000 3.137 26 W HA 0.797 5.457 4.660 0.001 0.000 0.324 26 W C -1.960 174.584 176.519 0.042 0.000 1.253 26 W CA -0.827 56.507 57.345 -0.018 0.000 1.183 26 W CB 0.390 29.773 29.460 -0.130 0.000 1.424 26 W HN 0.510 nan 8.180 nan 0.000 0.566 27 C N 1.213 120.683 119.300 0.284 0.000 2.505 27 C HA 0.752 5.212 4.460 0.000 0.000 0.358 27 C C 0.560 175.834 174.990 0.473 0.000 1.226 27 C CA -0.617 58.560 59.018 0.265 0.000 1.900 27 C CB 1.524 29.361 27.740 0.162 0.000 2.306 27 C HN 0.537 nan 8.230 nan 0.000 0.512 28 V N 1.990 122.133 119.914 0.382 0.000 2.775 28 V HA 0.174 4.295 4.120 0.000 0.000 0.299 28 V C 0.318 176.485 176.094 0.122 0.000 1.062 28 V CA -0.135 62.364 62.300 0.332 0.000 1.063 28 V CB 0.976 32.912 31.823 0.189 0.000 0.994 28 V HN 0.807 nan 8.190 nan 0.000 0.483 29 K N 3.325 123.711 120.400 -0.022 0.000 2.489 29 K HA 0.023 4.344 4.320 0.000 0.000 0.278 29 K C -0.052 176.259 176.600 -0.483 0.000 1.000 29 K CA 0.607 56.690 56.287 -0.340 0.000 1.012 29 K CB -0.633 31.575 32.500 -0.486 0.000 0.903 29 K HN 0.597 nan 8.250 nan 0.000 0.485 30 Y N 1.321 121.491 120.300 -0.216 0.000 4.851 30 Y HA -0.402 4.148 4.550 0.000 0.000 0.235 30 Y C 0.810 176.592 175.900 -0.196 0.000 0.998 30 Y CA 0.882 58.794 58.100 -0.313 0.000 1.980 30 Y CB -1.631 36.395 38.460 -0.723 0.000 1.561 30 Y HN 0.862 nan 8.280 nan 0.000 0.585 31 R N 0.316 120.817 120.500 0.001 0.000 3.758 31 R HA -0.223 4.118 4.340 0.000 0.000 0.299 31 R C -0.398 176.013 176.300 0.185 0.000 1.182 31 R CA 0.924 57.082 56.100 0.097 0.000 0.809 31 R CB -1.765 28.593 30.300 0.096 0.000 1.249 31 R HN 0.736 nan 8.270 nan 0.000 0.497 32 H N 0.573 119.720 119.070 0.127 0.000 2.928 32 H HA 0.001 4.557 4.556 0.000 0.000 0.338 32 H C 0.413 175.784 175.328 0.072 0.000 1.047 32 H CA -0.044 56.064 56.048 0.100 0.000 1.435 32 H CB 0.581 30.406 29.762 0.106 0.000 1.428 32 H HN 0.273 nan 8.280 nan 0.000 0.590 33 Q N 3.305 123.208 119.800 0.172 0.000 3.247 33 Q HA 0.023 4.363 4.340 0.000 0.000 0.326 33 Q C 1.250 177.281 176.000 0.052 0.000 1.402 33 Q CA -0.340 55.519 55.803 0.094 0.000 0.994 33 Q CB 0.233 29.009 28.738 0.064 0.000 1.647 33 Q HN 0.578 nan 8.270 nan 0.000 0.523 34 V N -2.787 117.161 119.914 0.055 0.000 2.788 34 V HA -0.010 4.110 4.120 0.000 0.000 0.251 34 V C 0.775 176.842 176.094 -0.045 0.000 1.068 34 V CA 0.311 62.612 62.300 0.002 0.000 1.090 34 V CB -0.109 31.710 31.823 -0.007 0.000 0.710 34 V HN 0.346 nan 8.190 nan 0.000 0.467 35 L N 4.122 125.326 121.223 -0.032 0.000 2.449 35 L HA 0.356 4.696 4.340 0.000 0.000 0.266 35 L C 0.005 176.834 176.870 -0.068 0.000 1.321 35 L CA 0.332 55.139 54.840 -0.055 0.000 1.194 35 L CB -0.909 41.143 42.059 -0.013 0.000 1.384 35 L HN 0.497 nan 8.230 nan 0.000 0.438 36 V N -1.142 118.719 119.914 -0.088 0.000 3.078 36 V HA 1.021 5.142 4.120 0.000 0.000 0.311 36 V C 0.769 176.806 176.094 -0.095 0.000 1.138 36 V CA -0.329 61.926 62.300 -0.075 0.000 1.007 36 V CB 1.104 32.895 31.823 -0.052 0.000 1.045 36 V HN 0.645 nan 8.190 nan 0.000 0.432 37 G N 1.516 110.273 108.800 -0.070 0.000 2.672 37 G HA2 -0.292 3.669 3.960 0.000 0.000 0.324 37 G HA3 -0.292 3.669 3.960 0.000 0.000 0.324 37 G C 0.700 175.547 174.900 -0.087 0.000 1.286 37 G CA 0.988 46.050 45.100 -0.065 0.000 1.004 37 G HN 1.060 nan 8.290 nan 0.000 0.548 38 E N 0.080 120.225 120.200 -0.091 0.000 2.160 38 E HA -0.080 4.270 4.350 0.000 0.000 0.195 38 E C 2.913 179.347 176.600 -0.276 0.000 0.991 38 E CA 1.458 57.803 56.400 -0.091 0.000 0.810 38 E CB -0.540 29.154 29.700 -0.009 0.000 0.742 38 E HN 0.396 nan 8.360 nan 0.000 0.466 39 V N 1.459 121.086 119.914 -0.479 0.000 2.427 39 V HA -0.201 3.919 4.120 0.000 0.000 0.248 39 V C 2.421 178.302 176.094 -0.356 0.000 1.051 39 V CA 1.673 63.501 62.300 -0.787 0.000 1.048 39 V CB -0.780 30.681 31.823 -0.603 0.000 0.666 39 V HN 0.244 nan 8.190 nan 0.000 0.456 40 A N -0.086 122.616 122.820 -0.197 0.000 1.898 40 A HA -0.205 4.115 4.320 0.000 0.000 0.216 40 A C 1.981 179.533 177.584 -0.053 0.000 1.181 40 A CA 1.837 53.816 52.037 -0.096 0.000 0.620 40 A CB -0.541 18.412 19.000 -0.078 0.000 0.819 40 A HN 0.518 nan 8.150 nan 0.000 0.442 41 D N -0.162 120.207 120.400 -0.052 0.000 2.117 41 D HA -0.068 4.573 4.640 0.000 0.000 0.198 41 D C 2.071 178.397 176.300 0.043 0.000 0.982 41 D CA 1.472 55.471 54.000 -0.002 0.000 0.828 41 D CB -0.719 40.085 40.800 0.006 0.000 0.967 41 D HN 0.423 nan 8.370 nan 0.000 0.464 42 G N 0.904 109.747 108.800 0.071 0.000 2.402 42 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 42 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 42 G C 1.608 176.610 174.900 0.170 0.000 1.162 42 G CA 0.492 45.713 45.100 0.202 0.000 0.777 42 G HN 0.232 nan 8.290 nan 0.000 0.539 43 L N 0.794 122.091 121.223 0.123 0.000 2.042 43 L HA -0.030 4.310 4.340 0.000 0.000 0.210 43 L C 2.734 179.679 176.870 0.125 0.000 1.076 43 L CA 2.034 56.965 54.840 0.152 0.000 0.749 43 L CB -0.518 41.632 42.059 0.152 0.000 0.893 43 L HN 0.164 nan 8.230 nan 0.000 0.432 44 K N -0.470 119.975 120.400 0.076 0.000 2.020 44 K HA -0.204 4.116 4.320 0.000 0.000 0.212 44 K C 1.819 178.454 176.600 0.059 0.000 1.050 44 K CA 1.849 58.167 56.287 0.052 0.000 0.929 44 K CB -0.448 32.067 32.500 0.024 0.000 0.714 44 K HN 0.450 nan 8.250 nan 0.000 0.443 45 D N 0.820 121.259 120.400 0.065 0.000 2.117 45 D HA -0.124 4.516 4.640 0.000 0.000 0.197 45 D C 2.019 178.360 176.300 0.068 0.000 0.987 45 D CA 1.015 55.050 54.000 0.058 0.000 0.829 45 D CB -0.202 40.633 40.800 0.059 0.000 0.961 45 D HN 0.196 nan 8.370 nan 0.000 0.460 46 I N 0.831 121.458 120.570 0.094 0.000 2.127 46 I HA -0.262 3.908 4.170 0.000 0.000 0.241 46 I C 2.483 178.661 176.117 0.101 0.000 1.075 46 I CA 0.859 62.221 61.300 0.103 0.000 1.334 46 I CB -0.161 37.923 38.000 0.140 0.000 1.040 46 I HN -0.040 nan 8.210 nan 0.000 0.405 47 L N -0.011 121.283 121.223 0.118 0.000 2.046 47 L HA -0.191 4.149 4.340 0.000 0.000 0.208 47 L C 2.745 179.653 176.870 0.063 0.000 1.077 47 L CA 1.348 56.255 54.840 0.111 0.000 0.747 47 L CB -0.636 41.507 42.059 0.141 0.000 0.896 47 L HN 0.167 nan 8.230 nan 0.000 0.432 48 R N 0.009 120.538 120.500 0.048 0.000 2.081 48 R HA -0.161 4.179 4.340 0.000 0.000 0.235 48 R C 1.926 178.239 176.300 0.021 0.000 1.131 48 R CA 1.589 57.704 56.100 0.025 0.000 0.960 48 R CB -0.476 29.836 30.300 0.020 0.000 0.856 48 R HN 0.359 nan 8.270 nan 0.000 0.436 49 D N 0.710 121.129 120.400 0.031 0.000 2.117 49 D HA -0.124 4.516 4.640 0.000 0.000 0.197 49 D C 1.926 178.239 176.300 0.022 0.000 0.987 49 D CA 1.095 55.111 54.000 0.026 0.000 0.829 49 D CB -0.165 40.654 40.800 0.032 0.000 0.961 49 D HN 0.212 nan 8.370 nan 0.000 0.460 50 I N 1.107 121.695 120.570 0.030 0.000 2.226 50 I HA -0.255 3.916 4.170 0.000 0.000 0.245 50 I C 2.470 178.590 176.117 0.004 0.000 1.100 50 I CA 0.998 62.312 61.300 0.023 0.000 1.374 50 I CB -0.185 37.836 38.000 0.035 0.000 1.057 50 I HN -0.075 nan 8.210 nan 0.000 0.413 51 A N 0.769 123.588 122.820 -0.002 0.000 1.883 51 A HA -0.205 4.115 4.320 0.000 0.000 0.217 51 A C 2.549 180.114 177.584 -0.032 0.000 1.186 51 A CA 2.026 54.044 52.037 -0.032 0.000 0.624 51 A CB -0.956 18.023 19.000 -0.035 0.000 0.822 51 A HN 0.431 nan 8.150 nan 0.000 0.444 52 A N -0.929 121.883 122.820 -0.015 0.000 1.877 52 A HA -0.244 4.076 4.320 0.000 0.000 0.216 52 A C 2.198 179.779 177.584 -0.006 0.000 1.186 52 A CA 1.891 53.922 52.037 -0.010 0.000 0.620 52 A CB -0.670 18.329 19.000 -0.001 0.000 0.822 52 A HN 0.659 nan 8.150 nan 0.000 0.443 53 Q N -0.326 119.474 119.800 -0.001 0.000 2.234 53 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 53 Q C 0.839 176.838 176.000 -0.002 0.000 0.980 53 Q CA 1.457 57.261 55.803 0.002 0.000 0.869 53 Q CB -0.119 28.623 28.738 0.007 0.000 0.912 53 Q HN 0.691 nan 8.270 nan 0.000 0.436 54 N N -0.898 117.795 118.700 -0.011 0.000 2.251 54 N HA 0.080 4.820 4.740 0.000 0.000 0.217 54 N C 0.042 175.534 175.510 -0.029 0.000 1.124 54 N CA 0.677 53.719 53.050 -0.014 0.000 0.843 54 N CB 1.102 39.584 38.487 -0.010 0.000 1.024 54 N HN 0.376 nan 8.380 nan 0.000 0.501 55 G N 1.365 110.152 108.800 -0.023 0.000 2.225 55 G HA2 -0.270 3.690 3.960 0.000 0.000 0.267 55 G HA3 -0.270 3.690 3.960 0.000 0.000 0.267 55 G C -0.108 174.763 174.900 -0.048 0.000 1.024 55 G CA 0.340 45.428 45.100 -0.020 0.000 0.784 55 G HN 0.256 nan 8.290 nan 0.000 0.507 56 L N -0.814 120.360 121.223 -0.081 0.000 2.330 56 L HA 0.724 5.065 4.340 0.000 0.000 0.271 56 L C 0.341 177.163 176.870 -0.079 0.000 1.013 56 L CA -0.945 53.818 54.840 -0.129 0.000 0.816 56 L CB 1.987 43.901 42.059 -0.241 0.000 1.287 56 L HN 0.221 nan 8.230 nan 0.000 0.435 57 E N 1.013 121.170 120.200 -0.072 0.000 2.165 57 E HA 0.354 4.705 4.350 0.000 0.000 0.266 57 E C -1.434 175.133 176.600 -0.055 0.000 0.889 57 E CA -0.727 55.645 56.400 -0.047 0.000 0.756 57 E CB 1.968 31.651 29.700 -0.028 0.000 1.131 57 E HN 0.309 nan 8.360 nan 0.000 0.411 58 V N 7.339 127.226 119.914 -0.045 0.000 2.370 58 V HA 0.026 4.146 4.120 0.000 0.000 0.257 58 V C 1.395 177.463 176.094 -0.043 0.000 1.064 58 V CA -0.156 62.117 62.300 -0.045 0.000 0.975 58 V CB 0.164 31.967 31.823 -0.033 0.000 1.067 58 V HN 0.792 nan 8.190 nan 0.000 0.485 59 I N 2.685 123.225 120.570 -0.049 0.000 2.193 59 I HA 0.012 4.182 4.170 0.000 0.000 0.240 59 I C 1.056 177.146 176.117 -0.046 0.000 1.084 59 I CA 1.341 62.615 61.300 -0.044 0.000 1.365 59 I CB -0.407 37.565 38.000 -0.046 0.000 1.064 59 I HN 0.506 nan 8.210 nan 0.000 0.410 60 T N 2.244 116.756 114.554 -0.069 0.000 2.912 60 T HA 0.574 4.924 4.350 0.000 0.000 0.299 60 T C -0.678 173.931 174.700 -0.152 0.000 1.052 60 T CA -0.386 61.661 62.100 -0.088 0.000 0.996 60 T CB 2.687 71.516 68.868 -0.066 0.000 1.070 60 T HN 0.079 nan 8.240 nan 0.000 0.465 61 M N 2.877 122.400 119.600 -0.128 0.000 2.267 61 M HA 0.522 5.002 4.480 0.000 0.000 0.289 61 M C -1.708 174.521 176.300 -0.117 0.000 1.043 61 M CA -0.355 54.859 55.300 -0.143 0.000 0.928 61 M CB 1.694 34.242 32.600 -0.086 0.000 1.613 61 M HN 0.483 nan 8.290 nan 0.000 0.450 62 E N 3.939 124.058 120.200 -0.135 0.000 2.216 62 E HA 0.441 4.791 4.350 0.000 0.000 0.260 62 E C -1.415 175.101 176.600 -0.141 0.000 0.880 62 E CA -0.757 55.592 56.400 -0.086 0.000 0.765 62 E CB 2.680 32.384 29.700 0.007 0.000 1.174 62 E HN 0.484 nan 8.360 nan 0.000 0.417 63 V N 5.120 124.953 119.914 -0.136 0.000 2.311 63 V HA 0.276 4.396 4.120 0.000 0.000 0.275 63 V C -0.063 175.916 176.094 -0.192 0.000 1.022 63 V CA -0.512 61.688 62.300 -0.166 0.000 0.830 63 V CB 0.676 32.441 31.823 -0.097 0.000 1.012 63 V HN 0.661 nan 8.190 nan 0.000 0.452 64 M N 6.109 125.514 119.600 -0.326 0.000 2.471 64 M HA 0.456 4.937 4.480 0.000 0.000 0.309 64 M C -1.525 174.645 176.300 -0.216 0.000 1.186 64 M CA -3.004 52.095 55.300 -0.335 0.000 1.008 64 M CB 0.652 32.847 32.600 -0.674 0.000 1.551 64 M HN 0.100 nan 8.290 nan 0.000 0.477 65 P HA -0.180 nan 4.420 nan 0.000 0.216 65 P C 0.285 177.589 177.300 0.007 0.000 1.150 65 P CA 1.614 64.688 63.100 -0.043 0.000 0.843 65 P CB 0.121 31.812 31.700 -0.015 0.000 0.787 66 D N -3.238 117.182 120.400 0.033 0.000 2.433 66 D HA 0.001 4.641 4.640 0.000 0.000 0.211 66 D C 0.556 176.978 176.300 0.203 0.000 1.114 66 D CA -0.054 54.027 54.000 0.135 0.000 0.837 66 D CB -0.540 40.362 40.800 0.171 0.000 0.984 66 D HN 0.326 nan 8.370 nan 0.000 0.505 67 H N -2.425 116.643 119.070 -0.002 0.000 2.967 67 H HA 0.586 5.142 4.556 0.000 0.000 0.318 67 H C -1.922 173.254 175.328 -0.253 0.000 1.375 67 H CA -0.934 55.046 56.048 -0.113 0.000 1.132 67 H CB 0.788 30.487 29.762 -0.105 0.000 1.848 67 H HN -0.187 nan 8.280 nan 0.000 0.524 68 V N 1.450 121.071 119.914 -0.489 0.000 2.735 68 V HA 0.308 4.428 4.120 0.000 0.000 0.310 68 V C -0.825 175.007 176.094 -0.437 0.000 1.061 68 V CA -0.589 61.314 62.300 -0.662 0.000 0.913 68 V CB 1.587 32.628 31.823 -1.303 0.000 1.005 68 V HN 0.960 nan 8.190 nan 0.000 0.428 69 H N 4.220 123.096 119.070 -0.322 0.000 2.744 69 H HA 0.755 5.311 4.556 0.001 0.000 0.339 69 H C -1.656 173.623 175.328 -0.082 0.000 1.004 69 H CA -0.675 55.289 56.048 -0.140 0.000 1.257 69 H CB 1.228 30.968 29.762 -0.037 0.000 1.552 69 H HN 0.560 nan 8.280 nan 0.000 0.522 70 L N 4.855 125.950 121.223 -0.214 0.000 2.370 70 L HA 0.416 4.756 4.340 0.000 0.000 0.266 70 L C -1.161 175.620 176.870 -0.147 0.000 1.002 70 L CA -1.380 53.313 54.840 -0.245 0.000 0.818 70 L CB 2.227 44.281 42.059 -0.007 0.000 1.325 70 L HN 0.453 nan 8.230 nan 0.000 0.418 71 L N 3.610 124.744 121.223 -0.147 0.000 2.319 71 L HA 0.619 4.959 4.340 0.000 0.000 0.281 71 L C -1.057 175.789 176.870 -0.040 0.000 1.005 71 L CA -0.009 54.812 54.840 -0.032 0.000 0.828 71 L CB 1.200 43.233 42.059 -0.042 0.000 1.227 71 L HN 0.406 nan 8.230 nan 0.000 0.415 72 L N 3.134 124.358 121.223 0.003 0.000 2.319 72 L HA 0.682 5.022 4.340 0.000 0.000 0.267 72 L C -0.031 176.835 176.870 -0.006 0.000 1.011 72 L CA -0.672 54.154 54.840 -0.022 0.000 0.818 72 L CB 2.043 44.057 42.059 -0.075 0.000 1.316 72 L HN 0.605 nan 8.230 nan 0.000 0.432 73 S N 0.689 116.367 115.700 -0.036 0.000 2.478 73 S HA 0.875 5.345 4.470 0.000 0.000 0.312 73 S C -0.719 173.877 174.600 -0.008 0.000 1.094 73 S CA -0.285 57.906 58.200 -0.015 0.000 1.081 73 S CB 1.338 64.528 63.200 -0.018 0.000 1.007 73 S HN 0.738 nan 8.310 nan 0.000 0.475 74 A N 2.929 125.780 122.820 0.052 0.000 2.486 74 A HA 0.913 5.233 4.320 0.000 0.000 0.289 74 A C 0.149 177.765 177.584 0.054 0.000 1.176 74 A CA -0.611 51.441 52.037 0.025 0.000 0.757 74 A CB 1.039 20.046 19.000 0.012 0.000 1.337 74 A HN 0.933 nan 8.150 nan 0.000 0.423 75 T N -2.408 112.094 114.554 -0.087 0.000 2.897 75 T HA 0.582 4.933 4.350 0.000 0.000 0.278 75 T C -2.237 172.191 174.700 -0.454 0.000 0.981 75 T CA -1.556 60.277 62.100 -0.446 0.000 0.973 75 T CB 1.130 69.801 68.868 -0.329 0.000 1.092 75 T HN 0.199 nan 8.240 nan 0.000 0.543 76 P HA 0.004 nan 4.420 nan 0.000 0.219 76 P C 1.180 178.282 177.300 -0.329 0.000 1.150 76 P CA 0.809 63.613 63.100 -0.495 0.000 0.814 76 P CB -0.012 31.254 31.700 -0.723 0.000 0.787 77 Q N -1.056 118.532 119.800 -0.353 0.000 2.482 77 Q HA -0.019 4.321 4.340 0.000 0.000 0.209 77 Q C 0.385 176.335 176.000 -0.084 0.000 0.961 77 Q CA 0.719 56.406 55.803 -0.194 0.000 0.945 77 Q CB -0.617 28.023 28.738 -0.164 0.000 1.012 77 Q HN 0.361 nan 8.270 nan 0.000 0.515 78 Q N 0.304 120.080 119.800 -0.040 0.000 2.406 78 Q HA 0.489 4.829 4.340 0.000 0.000 0.242 78 Q C -0.946 175.142 176.000 0.148 0.000 1.036 78 Q CA -0.269 55.587 55.803 0.088 0.000 0.904 78 Q CB 1.231 30.038 28.738 0.114 0.000 1.244 78 Q HN 0.264 nan 8.270 nan 0.000 0.478 79 A N 2.925 125.758 122.820 0.022 0.000 2.388 79 A HA 0.220 4.541 4.320 0.000 0.000 0.257 79 A C 0.832 178.183 177.584 -0.389 0.000 1.095 79 A CA -0.287 51.684 52.037 -0.110 0.000 0.791 79 A CB 0.278 19.208 19.000 -0.116 0.000 1.029 79 A HN 0.970 nan 8.150 nan 0.000 0.489 80 I N 2.140 122.362 120.570 -0.580 0.000 2.127 80 I HA -0.177 3.994 4.170 0.000 0.000 0.241 80 I C -0.626 174.892 176.117 -0.998 0.000 1.075 80 I CA 1.747 62.363 61.300 -1.140 0.000 1.334 80 I CB -1.032 36.560 38.000 -0.681 0.000 1.040 80 I HN 0.494 nan 8.210 nan 0.000 0.405 81 P HA -0.133 nan 4.420 nan 0.000 0.218 81 P C 0.850 177.918 177.300 -0.386 0.000 1.148 81 P CA 1.390 64.250 63.100 -0.401 0.000 0.822 81 P CB -0.023 31.564 31.700 -0.189 0.000 0.784 82 D N -0.881 119.315 120.400 -0.339 0.000 2.084 82 D HA -0.134 4.507 4.640 0.000 0.000 0.196 82 D C 1.753 177.944 176.300 -0.180 0.000 0.985 82 D CA 1.171 55.046 54.000 -0.209 0.000 0.826 82 D CB -0.998 39.732 40.800 -0.116 0.000 0.978 82 D HN 0.320 nan 8.370 nan 0.000 0.456 83 F N -0.087 119.737 119.950 -0.210 0.000 2.325 83 F HA 0.019 4.546 4.527 0.000 0.000 0.299 83 F C 1.969 177.593 175.800 -0.293 0.000 1.090 83 F CA 0.244 58.116 58.000 -0.214 0.000 1.392 83 F CB -0.583 38.307 39.000 -0.183 0.000 1.053 83 F HN -0.235 nan 8.300 nan 0.000 0.521 84 V N 1.577 121.193 119.914 -0.496 0.000 2.307 84 V HA -0.274 3.846 4.120 0.000 0.000 0.245 84 V C 2.738 178.557 176.094 -0.459 0.000 1.045 84 V CA 2.286 64.242 62.300 -0.574 0.000 1.024 84 V CB -0.704 30.484 31.823 -1.058 0.000 0.651 84 V HN 0.450 nan 8.190 nan 0.000 0.449 85 K N 0.304 120.488 120.400 -0.360 0.000 2.057 85 K HA -0.190 4.130 4.320 0.000 0.000 0.207 85 K C 2.155 178.655 176.600 -0.167 0.000 1.049 85 K CA 1.661 57.806 56.287 -0.236 0.000 0.931 85 K CB -0.317 32.082 32.500 -0.168 0.000 0.714 85 K HN 0.408 nan 8.250 nan 0.000 0.440 86 A N 1.574 124.320 122.820 -0.123 0.000 1.858 86 A HA -0.130 4.190 4.320 0.000 0.000 0.216 86 A C 2.187 179.722 177.584 -0.081 0.000 1.190 86 A CA 1.460 53.459 52.037 -0.064 0.000 0.617 86 A CB -0.753 18.236 19.000 -0.019 0.000 0.827 86 A HN 0.325 nan 8.150 nan 0.000 0.443 87 L N -0.772 120.373 121.223 -0.130 0.000 2.012 87 L HA -0.253 4.087 4.340 0.000 0.000 0.210 87 L C 2.686 179.375 176.870 -0.301 0.000 1.073 87 L CA 2.093 56.828 54.840 -0.174 0.000 0.748 87 L CB -0.444 41.492 42.059 -0.205 0.000 0.891 87 L HN 0.370 nan 8.230 nan 0.000 0.431 88 K N -0.464 119.606 120.400 -0.550 0.000 2.044 88 K HA -0.028 4.292 4.320 0.000 0.000 0.204 88 K C 2.173 178.775 176.600 0.004 0.000 1.049 88 K CA 1.083 57.012 56.287 -0.597 0.000 0.945 88 K CB -0.480 31.452 32.500 -0.946 0.000 0.724 88 K HN 0.339 nan 8.250 nan 0.000 0.440 89 G N 1.252 110.032 108.800 -0.033 0.000 2.421 89 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 89 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 89 G C 1.635 176.594 174.900 0.099 0.000 1.171 89 G CA 1.005 46.141 45.100 0.060 0.000 0.775 89 G HN 0.347 nan 8.290 nan 0.000 0.543 90 A N 1.050 123.909 122.820 0.064 0.000 1.968 90 A HA 0.047 4.367 4.320 0.000 0.000 0.217 90 A C 2.717 180.379 177.584 0.131 0.000 1.169 90 A CA 2.331 54.416 52.037 0.080 0.000 0.638 90 A CB -0.579 18.451 19.000 0.049 0.000 0.812 90 A HN 0.693 nan 8.150 nan 0.000 0.446 91 S N 0.191 116.007 115.700 0.194 0.000 2.387 91 S HA 0.078 4.548 4.470 0.000 0.000 0.226 91 S C 2.105 176.870 174.600 0.275 0.000 1.026 91 S CA 1.172 59.544 58.200 0.286 0.000 0.972 91 S CB -0.638 62.819 63.200 0.428 0.000 0.814 91 S HN 0.823 nan 8.310 nan 0.000 0.477 92 A N 2.587 125.596 122.820 0.315 0.000 1.902 92 A HA -0.040 4.281 4.320 0.000 0.000 0.217 92 A C 2.278 179.928 177.584 0.110 0.000 1.181 92 A CA 1.815 53.878 52.037 0.043 0.000 0.623 92 A CB -0.797 18.247 19.000 0.072 0.000 0.818 92 A HN 0.525 nan 8.150 nan 0.000 0.443 93 R N 0.209 120.806 120.500 0.162 0.000 2.073 93 R HA -0.081 4.259 4.340 0.000 0.000 0.234 93 R C 2.183 178.561 176.300 0.130 0.000 1.134 93 R CA 2.088 58.284 56.100 0.160 0.000 0.952 93 R CB -0.482 29.885 30.300 0.112 0.000 0.850 93 R HN 0.565 nan 8.270 nan 0.000 0.433 94 R N -0.703 119.856 120.500 0.098 0.000 2.119 94 R HA 0.041 4.382 4.340 0.000 0.000 0.222 94 R C 2.241 178.570 176.300 0.048 0.000 1.088 94 R CA 1.249 57.389 56.100 0.068 0.000 0.984 94 R CB -0.228 30.111 30.300 0.067 0.000 0.884 94 R HN 0.235 nan 8.270 nan 0.000 0.447 95 M N -0.031 119.595 119.600 0.044 0.000 2.086 95 M HA -0.124 4.356 4.480 0.000 0.000 0.261 95 M C 2.024 178.311 176.300 -0.022 0.000 1.067 95 M CA 1.681 56.998 55.300 0.029 0.000 1.116 95 M CB -0.727 31.798 32.600 -0.126 0.000 1.348 95 M HN 0.097 nan 8.290 nan 0.000 0.407 96 F N -0.253 119.726 119.950 0.048 0.000 2.171 96 F HA -0.179 4.349 4.527 0.001 0.000 0.300 96 F C 2.451 178.257 175.800 0.009 0.000 1.090 96 F CA 0.650 58.670 58.000 0.033 0.000 1.293 96 F CB -0.400 38.607 39.000 0.012 0.000 1.013 96 F HN -0.129 nan 8.300 nan 0.000 0.486 97 V N -0.297 119.712 119.914 0.159 0.000 2.307 97 V HA -0.291 3.830 4.120 0.000 0.000 0.245 97 V C 2.416 178.482 176.094 -0.048 0.000 1.045 97 V CA 1.921 64.255 62.300 0.057 0.000 1.024 97 V CB -1.003 30.840 31.823 0.033 0.000 0.651 97 V HN 0.352 nan 8.190 nan 0.000 0.449 98 A N -1.742 120.977 122.820 -0.168 0.000 2.016 98 A HA 0.005 4.325 4.320 0.000 0.000 0.217 98 A C 0.902 178.030 177.584 -0.760 0.000 1.162 98 A CA 0.833 52.577 52.037 -0.488 0.000 0.662 98 A CB -0.207 18.392 19.000 -0.667 0.000 0.812 98 A HN 0.615 nan 8.150 nan 0.000 0.450 99 Y N -1.443 118.875 120.300 0.031 0.000 2.748 99 Y HA 0.335 4.885 4.550 0.001 0.000 0.359 99 Y C -2.116 173.834 175.900 0.083 0.000 1.030 99 Y CA -2.102 56.016 58.100 0.031 0.000 1.169 99 Y CB 0.947 39.400 38.460 -0.013 0.000 1.127 99 Y HN 0.132 nan 8.280 nan 0.000 0.644 100 P HA -0.271 nan 4.420 nan 0.000 0.217 100 P C 1.662 179.082 177.300 0.200 0.000 1.148 100 P CA 1.641 64.848 63.100 0.178 0.000 0.828 100 P CB 0.295 32.057 31.700 0.103 0.000 0.783 101 Q N -0.064 119.844 119.800 0.181 0.000 2.297 101 Q HA -0.168 4.173 4.340 0.000 0.000 0.208 101 Q C 1.856 177.966 176.000 0.184 0.000 0.981 101 Q CA 1.445 57.341 55.803 0.155 0.000 0.876 101 Q CB -1.406 27.406 28.738 0.123 0.000 0.921 101 Q HN 0.312 nan 8.270 nan 0.000 0.446 102 L N 0.551 121.910 121.223 0.227 0.000 2.265 102 L HA -0.128 4.212 4.340 0.000 0.000 0.215 102 L C 2.330 179.444 176.870 0.408 0.000 1.117 102 L CA 1.265 56.252 54.840 0.244 0.000 0.782 102 L CB -0.240 41.880 42.059 0.101 0.000 0.914 102 L HN 0.164 nan 8.230 nan 0.000 0.441 103 K N 0.158 120.794 120.400 0.393 0.000 2.362 103 K HA -0.172 4.148 4.320 0.000 0.000 0.200 103 K C 1.867 178.670 176.600 0.339 0.000 1.046 103 K CA 1.135 57.610 56.287 0.313 0.000 0.952 103 K CB -0.009 32.597 32.500 0.177 0.000 0.753 103 K HN 0.492 nan 8.250 nan 0.000 0.466 104 E N 0.692 121.057 120.200 0.275 0.000 2.347 104 E HA -0.158 4.192 4.350 0.000 0.000 0.196 104 E C 1.114 177.955 176.600 0.402 0.000 1.008 104 E CA 1.027 57.578 56.400 0.252 0.000 0.852 104 E CB 0.153 29.932 29.700 0.132 0.000 0.783 104 E HN 0.144 nan 8.360 nan 0.000 0.505 105 K N -0.010 120.631 120.400 0.402 0.000 2.450 105 K HA 0.326 4.646 4.320 0.000 0.000 0.206 105 K C -0.135 176.647 176.600 0.303 0.000 1.148 105 K CA -0.053 56.457 56.287 0.373 0.000 1.014 105 K CB 1.061 33.624 32.500 0.107 0.000 0.966 105 K HN -0.011 nan 8.250 nan 0.000 0.566 106 L N 1.240 122.655 121.223 0.321 0.000 2.490 106 L HA 0.308 4.649 4.340 0.000 0.000 0.256 106 L C -0.687 176.273 176.870 0.150 0.000 1.089 106 L CA -0.620 54.317 54.840 0.161 0.000 0.916 106 L CB 0.577 42.832 42.059 0.327 0.000 1.188 106 L HN 0.297 nan 8.230 nan 0.000 0.476 107 W N 0.298 121.656 121.300 0.095 0.000 3.127 107 W HA 0.440 5.101 4.660 0.001 0.000 0.344 107 W C 1.073 177.571 176.519 -0.035 0.000 1.151 107 W CA -0.181 57.153 57.345 -0.018 0.000 1.765 107 W CB -0.011 29.449 29.460 0.001 0.000 1.085 107 W HN 0.334 nan 8.180 nan 0.000 0.596 108 G N 0.745 109.412 108.800 -0.223 0.000 3.088 108 G HA2 0.327 4.287 3.960 0.000 0.000 0.212 108 G HA3 0.327 4.287 3.960 0.000 0.000 0.212 108 G C 1.363 176.216 174.900 -0.077 0.000 1.173 108 G CA 0.158 45.195 45.100 -0.105 0.000 0.779 108 G HN 0.907 nan 8.290 nan 0.000 0.540 109 G N -0.276 108.435 108.800 -0.149 0.000 2.157 109 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 109 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 109 G C -0.060 174.805 174.900 -0.058 0.000 0.979 109 G CA -0.051 44.952 45.100 -0.161 0.000 0.650 109 G HN 0.490 nan 8.290 nan 0.000 0.529 110 N N -0.221 118.474 118.700 -0.009 0.000 2.352 110 N HA 0.467 5.207 4.740 0.000 0.000 0.291 110 N C 0.734 176.312 175.510 0.113 0.000 1.040 110 N CA -0.606 52.473 53.050 0.049 0.000 0.864 110 N CB 2.068 40.517 38.487 -0.063 0.000 1.440 110 N HN 0.072 nan 8.380 nan 0.000 0.483 111 L N 0.486 121.720 121.223 0.018 0.000 2.316 111 L HA 0.358 4.699 4.340 0.000 0.000 0.207 111 L C -0.305 176.317 176.870 -0.413 0.000 1.070 111 L CA 0.512 55.123 54.840 -0.382 0.000 0.820 111 L CB 0.362 41.787 42.059 -1.056 0.000 0.992 111 L HN 0.442 nan 8.230 nan 0.000 0.466 112 W N 0.816 122.151 121.300 0.059 0.000 2.516 112 W HA 0.265 4.925 4.660 0.001 0.000 0.343 112 W C 0.407 176.919 176.519 -0.012 0.000 1.094 112 W CA -0.924 56.465 57.345 0.074 0.000 1.250 112 W CB 0.361 29.868 29.460 0.078 0.000 1.308 112 W HN -0.057 nan 8.180 nan 0.000 0.588 113 N N 3.426 122.321 118.700 0.324 0.000 2.454 113 N HA 0.011 4.751 4.740 0.000 0.000 0.254 113 N C -1.174 174.411 175.510 0.125 0.000 1.228 113 N CA -0.950 52.174 53.050 0.124 0.000 0.900 113 N CB 1.139 39.715 38.487 0.148 0.000 1.089 113 N HN 0.175 nan 8.380 nan 0.000 0.449 114 P HA 0.045 nan 4.420 nan 0.000 0.242 114 P C -0.393 176.928 177.300 0.034 0.000 1.197 114 P CA 0.290 63.411 63.100 0.036 0.000 0.765 114 P CB 0.302 32.001 31.700 -0.001 0.000 0.936 115 S N -0.072 115.651 115.700 0.038 0.000 2.664 115 S HA 0.628 5.098 4.470 0.000 0.000 0.304 115 S C -0.640 174.016 174.600 0.092 0.000 1.099 115 S CA -0.400 57.787 58.200 -0.021 0.000 1.003 115 S CB 0.864 64.020 63.200 -0.074 0.000 1.092 115 S HN 0.166 nan 8.310 nan 0.000 0.525 116 Y N -1.716 118.585 120.300 0.002 0.000 2.553 116 Y HA 0.769 5.319 4.550 0.000 0.000 0.347 116 Y C -0.729 175.196 175.900 0.042 0.000 1.019 116 Y CA -1.447 56.679 58.100 0.043 0.000 1.032 116 Y CB 0.454 38.898 38.460 -0.028 0.000 1.284 116 Y HN 0.691 nan 8.280 nan 0.000 0.466 117 C N 5.347 124.809 119.300 0.269 0.000 2.345 117 C HA 0.849 5.309 4.460 0.000 0.000 0.323 117 C C -0.685 174.467 174.990 0.269 0.000 1.276 117 C CA -0.759 58.357 59.018 0.163 0.000 1.543 117 C CB -0.648 27.146 27.740 0.090 0.000 2.211 117 C HN 0.915 nan 8.230 nan 0.000 0.493 118 I N 6.178 126.896 120.570 0.247 0.000 2.619 118 I HA 0.733 4.903 4.170 0.000 0.000 0.292 118 I C -1.702 174.562 176.117 0.245 0.000 1.100 118 I CA -0.571 60.895 61.300 0.276 0.000 1.043 118 I CB 1.591 39.751 38.000 0.267 0.000 1.239 118 I HN 0.666 nan 8.210 nan 0.000 0.420 119 L N 5.782 127.186 121.223 0.302 0.000 2.431 119 L HA 0.545 4.886 4.340 0.000 0.000 0.266 119 L C -0.092 176.948 176.870 0.285 0.000 0.978 119 L CA -0.543 54.455 54.840 0.263 0.000 0.822 119 L CB 2.364 44.562 42.059 0.232 0.000 1.310 119 L HN 0.639 nan 8.230 nan 0.000 0.409 120 T N -0.183 114.493 114.554 0.204 0.000 2.918 120 T HA 0.602 4.953 4.350 0.000 0.000 0.302 120 T C -0.076 174.622 174.700 -0.002 0.000 1.045 120 T CA -0.609 61.525 62.100 0.058 0.000 1.114 120 T CB 1.072 69.949 68.868 0.015 0.000 0.965 120 T HN 0.249 nan 8.240 nan 0.000 0.540 121 V N 2.378 122.220 119.914 -0.119 0.000 2.823 121 V HA 0.655 4.775 4.120 0.000 0.000 0.312 121 V C 0.435 176.460 176.094 -0.116 0.000 1.072 121 V CA -0.465 61.770 62.300 -0.109 0.000 0.937 121 V CB 1.912 33.596 31.823 -0.232 0.000 1.013 121 V HN 1.243 nan 8.190 nan 0.000 0.430 122 S N 2.652 118.310 115.700 -0.070 0.000 3.576 122 S HA 0.559 5.029 4.470 0.000 0.000 0.179 122 S C 0.532 175.099 174.600 -0.054 0.000 0.977 122 S CA 0.292 58.450 58.200 -0.070 0.000 1.189 122 S CB 1.298 64.462 63.200 -0.061 0.000 1.443 122 S HN 0.624 nan 8.310 nan 0.000 0.874 123 E N -0.018 120.159 120.200 -0.039 0.000 2.186 123 E HA 0.317 4.667 4.350 0.000 0.000 0.244 123 E C -1.206 175.382 176.600 -0.021 0.000 1.089 123 E CA -0.004 56.378 56.400 -0.030 0.000 1.667 123 E CB 0.087 29.761 29.700 -0.042 0.000 3.574 123 E HN 0.398 nan 8.360 nan 0.000 1.014 124 N N 0.517 119.198 118.700 -0.031 0.000 2.417 124 N HA 0.356 5.096 4.740 0.000 0.000 0.300 124 N C -0.798 174.704 175.510 -0.013 0.000 1.102 124 N CA -0.166 52.871 53.050 -0.022 0.000 0.886 124 N CB 1.686 40.151 38.487 -0.038 0.000 1.203 124 N HN -0.030 nan 8.380 nan 0.000 0.496 125 T N 0.775 115.329 114.554 0.001 0.000 2.813 125 T HA 0.052 4.402 4.350 0.000 0.000 0.297 125 T C 1.683 176.388 174.700 0.008 0.000 1.036 125 T CA -0.265 61.840 62.100 0.008 0.000 1.044 125 T CB 0.733 69.609 68.868 0.014 0.000 0.993 125 T HN 0.546 nan 8.240 nan 0.000 0.535 126 R N 1.385 121.892 120.500 0.011 0.000 2.120 126 R HA 0.002 4.342 4.340 0.000 0.000 0.234 126 R C 2.175 178.487 176.300 0.021 0.000 1.123 126 R CA 1.842 57.950 56.100 0.014 0.000 0.975 126 R CB -0.995 29.315 30.300 0.016 0.000 0.866 126 R HN 0.558 nan 8.270 nan 0.000 0.446 127 A N 1.020 123.853 122.820 0.021 0.000 1.902 127 A HA -0.183 4.137 4.320 0.000 0.000 0.217 127 A C 2.132 179.737 177.584 0.034 0.000 1.181 127 A CA 1.583 53.635 52.037 0.025 0.000 0.623 127 A CB -0.534 18.479 19.000 0.021 0.000 0.818 127 A HN 0.579 nan 8.150 nan 0.000 0.443 128 Q N -0.613 119.206 119.800 0.032 0.000 2.167 128 Q HA -0.086 4.255 4.340 0.000 0.000 0.202 128 Q C 1.923 177.962 176.000 0.066 0.000 0.970 128 Q CA 1.089 56.919 55.803 0.045 0.000 0.855 128 Q CB -0.218 28.538 28.738 0.030 0.000 0.911 128 Q HN 0.644 nan 8.270 nan 0.000 0.438 129 I N 0.634 121.229 120.570 0.042 0.000 2.286 129 I HA -0.207 3.963 4.170 0.000 0.000 0.245 129 I C 2.243 178.416 176.117 0.094 0.000 1.104 129 I CA 1.272 62.599 61.300 0.046 0.000 1.397 129 I CB -1.135 36.868 38.000 0.006 0.000 1.072 129 I HN 0.303 nan 8.210 nan 0.000 0.417 130 Q N 0.976 120.816 119.800 0.065 0.000 2.077 130 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 130 Q C 2.303 178.345 176.000 0.071 0.000 0.989 130 Q CA 1.781 57.620 55.803 0.060 0.000 0.853 130 Q CB -0.054 28.708 28.738 0.040 0.000 0.907 130 Q HN 0.464 nan 8.270 nan 0.000 0.418 131 K N -0.324 120.120 120.400 0.074 0.000 2.025 131 K HA -0.183 4.137 4.320 0.000 0.000 0.207 131 K C 1.984 178.633 176.600 0.081 0.000 1.049 131 K CA 1.213 57.537 56.287 0.062 0.000 0.933 131 K CB -0.284 32.247 32.500 0.053 0.000 0.714 131 K HN 0.216 nan 8.250 nan 0.000 0.438 132 Y N 1.669 121.970 120.300 0.003 0.000 2.241 132 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 132 Y C 0.739 176.641 175.900 0.003 0.000 1.166 132 Y CA 1.077 59.179 58.100 0.002 0.000 1.203 132 Y CB 0.000 38.461 38.460 0.002 0.000 0.977 132 Y HN -0.044 nan 8.280 nan 0.000 0.529 133 I N 2.466 123.141 120.570 0.175 0.000 2.472 133 I HA 0.039 4.210 4.170 0.000 0.000 0.305 133 I C -0.247 175.869 176.117 -0.002 0.000 1.196 133 I CA 0.595 61.951 61.300 0.094 0.000 1.613 133 I CB -0.447 37.618 38.000 0.109 0.000 1.501 133 I HN 0.311 nan 8.210 nan 0.000 0.754 134 E N 0.000 120.150 120.200 -0.084 0.000 2.725 134 E HA 0.000 4.350 4.350 0.000 0.000 0.291 134 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 134 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440