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 3oi5_1_I DATA FIRST_RESID 1 DATA SEQUENCE MKVILLEPLE NLGDVGQVVD VKPGYARNYL LPRGLAVLAT ESNLKALEAR DATA SEQUENCE IRAQAKRLAE RKAEAERLKE ILENLTLTIP VRAGETKIYG SVTAKDIAEA DATA SEQUENCE LSRQHGVTID PKRLALEKPI KELGEYVLTY KPHPEVPIQL KVSVVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 K N 3.334 123.749 120.400 0.025 0.000 2.382 2 K HA 0.386 4.706 4.320 0.000 0.000 0.286 2 K C -0.116 176.503 176.600 0.030 0.000 1.062 2 K CA 0.008 56.310 56.287 0.024 0.000 1.000 2 K CB -0.023 32.487 32.500 0.018 0.000 0.954 2 K HN 0.543 nan 8.250 nan 0.000 0.470 3 V N -0.100 119.837 119.914 0.038 0.000 3.155 3 V HA 0.619 4.739 4.120 0.000 0.000 0.313 3 V C 0.011 176.128 176.094 0.038 0.000 1.162 3 V CA -1.239 61.087 62.300 0.042 0.000 1.048 3 V CB 1.982 33.842 31.823 0.061 0.000 1.092 3 V HN 0.505 nan 8.190 nan 0.000 0.447 4 I N 2.188 122.780 120.570 0.037 0.000 2.555 4 I HA 0.379 4.549 4.170 0.000 0.000 0.275 4 I C -0.147 175.991 176.117 0.035 0.000 1.082 4 I CA -0.522 60.796 61.300 0.031 0.000 1.167 4 I CB 0.884 38.897 38.000 0.023 0.000 1.312 4 I HN 0.545 nan 8.210 nan 0.000 0.493 5 L N 4.585 125.833 121.223 0.043 0.000 2.654 5 L HA -0.122 4.218 4.340 0.000 0.000 0.309 5 L C 0.940 177.831 176.870 0.035 0.000 1.267 5 L CA 0.687 55.556 54.840 0.048 0.000 0.866 5 L CB 0.075 42.161 42.059 0.045 0.000 1.108 5 L HN 0.635 nan 8.230 nan 0.000 0.516 6 L N 0.182 121.426 121.223 0.036 0.000 3.211 6 L HA 0.242 4.582 4.340 0.000 0.000 0.175 6 L C 0.435 177.321 176.870 0.028 0.000 1.378 6 L CA -0.568 54.288 54.840 0.026 0.000 0.987 6 L CB -0.358 41.712 42.059 0.018 0.000 1.457 6 L HN 0.472 nan 8.230 nan 0.000 0.628 7 E N 2.660 122.878 120.200 0.030 0.000 2.534 7 E HA -0.007 4.343 4.350 0.000 0.000 0.264 7 E C -2.281 174.342 176.600 0.038 0.000 0.981 7 E CA -1.072 55.347 56.400 0.032 0.000 0.948 7 E CB -0.371 29.351 29.700 0.037 0.000 0.934 7 E HN 0.108 nan 8.360 nan 0.000 0.459 8 P HA -0.016 nan 4.420 nan 0.000 0.265 8 P C -0.634 176.689 177.300 0.039 0.000 1.222 8 P CA 0.504 63.622 63.100 0.030 0.000 0.767 8 P CB 0.290 32.003 31.700 0.022 0.000 0.801 9 L N 1.451 122.700 121.223 0.044 0.000 2.298 9 L HA 0.501 4.841 4.340 0.000 0.000 0.268 9 L C 0.906 177.794 176.870 0.031 0.000 1.010 9 L CA -1.317 53.554 54.840 0.052 0.000 0.812 9 L CB 0.760 42.868 42.059 0.081 0.000 1.331 9 L HN 0.218 nan 8.230 nan 0.000 0.450 10 E N 1.278 121.493 120.200 0.024 0.000 2.324 10 E HA -0.031 4.319 4.350 0.000 0.000 0.271 10 E C 0.227 176.823 176.600 -0.008 0.000 1.028 10 E CA 0.334 56.737 56.400 0.005 0.000 0.890 10 E CB 0.460 30.159 29.700 -0.001 0.000 1.004 10 E HN 0.680 nan 8.360 nan 0.000 0.431 11 N N 2.408 121.103 118.700 -0.008 0.000 2.922 11 N HA -0.264 4.476 4.740 0.000 0.000 0.231 11 N C -0.381 175.122 175.510 -0.012 0.000 0.889 11 N CA 1.997 55.038 53.050 -0.015 0.000 1.027 11 N CB -1.258 37.211 38.487 -0.029 0.000 1.059 11 N HN 0.493 nan 8.380 nan 0.000 0.613 12 L N -4.137 117.084 121.223 -0.003 0.000 2.462 12 L HA 0.831 5.171 4.340 0.000 0.000 0.255 12 L C 0.846 177.729 176.870 0.022 0.000 1.076 12 L CA -0.366 54.479 54.840 0.008 0.000 0.920 12 L CB 1.262 43.326 42.059 0.009 0.000 1.214 12 L HN 0.051 nan 8.230 nan 0.000 0.472 13 G N 1.154 109.964 108.800 0.018 0.000 2.529 13 G HA2 0.058 4.018 3.960 0.000 0.000 0.220 13 G HA3 0.058 4.018 3.960 0.000 0.000 0.220 13 G C -0.090 174.823 174.900 0.021 0.000 1.976 13 G CA -0.203 44.909 45.100 0.021 0.000 0.789 13 G HN 0.576 nan 8.290 nan 0.000 0.695 14 D N 1.683 122.093 120.400 0.016 0.000 3.683 14 D HA -0.028 4.612 4.640 0.000 0.000 0.201 14 D C 1.396 177.706 176.300 0.018 0.000 1.100 14 D CA 0.561 54.570 54.000 0.015 0.000 0.742 14 D CB 0.435 41.242 40.800 0.012 0.000 1.168 14 D HN 0.267 nan 8.370 nan 0.000 0.585 15 V N 1.860 121.785 119.914 0.018 0.000 3.840 15 V HA 0.188 4.308 4.120 0.000 0.000 0.300 15 V C 1.772 177.876 176.094 0.017 0.000 1.124 15 V CA 0.721 63.033 62.300 0.019 0.000 1.229 15 V CB 0.262 32.095 31.823 0.016 0.000 1.114 15 V HN 0.919 nan 8.190 nan 0.000 0.491 16 G N 0.085 108.896 108.800 0.017 0.000 2.300 16 G HA2 -0.417 3.543 3.960 0.000 0.000 0.267 16 G HA3 -0.417 3.543 3.960 0.000 0.000 0.267 16 G C 0.589 175.499 174.900 0.016 0.000 0.980 16 G CA 1.134 46.243 45.100 0.015 0.000 0.635 16 G HN 1.534 nan 8.290 nan 0.000 0.552 17 Q N 0.442 120.253 119.800 0.018 0.000 2.289 17 Q HA 0.400 4.740 4.340 0.000 0.000 0.273 17 Q C -0.033 175.978 176.000 0.019 0.000 1.029 17 Q CA -0.300 55.513 55.803 0.017 0.000 0.896 17 Q CB 0.749 29.497 28.738 0.016 0.000 1.182 17 Q HN 0.190 nan 8.270 nan 0.000 0.385 18 V N 6.361 126.285 119.914 0.016 0.000 2.322 18 V HA 0.169 4.289 4.120 0.000 0.000 0.258 18 V C -0.053 176.051 176.094 0.017 0.000 1.074 18 V CA -0.136 62.174 62.300 0.018 0.000 0.909 18 V CB 0.842 32.674 31.823 0.015 0.000 1.090 18 V HN 0.583 nan 8.190 nan 0.000 0.486 19 V N 5.029 124.955 119.914 0.021 0.000 2.881 19 V HA 0.624 4.744 4.120 0.000 0.000 0.316 19 V C -0.803 175.302 176.094 0.019 0.000 1.070 19 V CA -0.746 61.564 62.300 0.016 0.000 0.976 19 V CB 2.652 34.484 31.823 0.015 0.000 1.038 19 V HN 0.978 nan 8.190 nan 0.000 0.446 20 D N 3.987 124.392 120.400 0.009 0.000 2.193 20 D HA 0.566 5.206 4.640 0.000 0.000 0.244 20 D C -0.394 175.905 176.300 -0.001 0.000 1.064 20 D CA -0.350 53.655 54.000 0.008 0.000 0.845 20 D CB 1.748 42.549 40.800 0.002 0.000 1.148 20 D HN 0.648 nan 8.370 nan 0.000 0.464 21 V N -1.626 118.295 119.914 0.012 0.000 3.216 21 V HA 0.581 4.701 4.120 0.000 0.000 0.302 21 V C -0.378 175.728 176.094 0.020 0.000 1.286 21 V CA -1.559 60.738 62.300 -0.004 0.000 1.048 21 V CB 1.543 33.375 31.823 0.015 0.000 1.081 21 V HN 0.386 nan 8.190 nan 0.000 0.442 22 K N 2.926 123.324 120.400 -0.003 0.000 2.504 22 K HA 0.173 4.493 4.320 0.000 0.000 0.278 22 K C -1.856 174.795 176.600 0.086 0.000 1.025 22 K CA -0.330 55.975 56.287 0.030 0.000 1.093 22 K CB 0.707 33.216 32.500 0.016 0.000 0.873 22 K HN 0.601 nan 8.250 nan 0.000 0.483 23 P HA -0.202 nan 4.420 nan 0.000 0.216 23 P C 1.019 178.373 177.300 0.089 0.000 1.153 23 P CA 1.618 64.759 63.100 0.067 0.000 0.858 23 P CB 0.077 31.804 31.700 0.044 0.000 0.789 24 G N -1.355 107.500 108.800 0.091 0.000 2.545 24 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 24 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 24 G C 1.447 176.431 174.900 0.141 0.000 1.218 24 G CA 1.049 46.207 45.100 0.097 0.000 0.787 24 G HN 0.210 nan 8.290 nan 0.000 0.571 25 Y N 1.604 121.921 120.300 0.027 0.000 1.911 25 Y HA -0.244 4.306 4.550 0.000 0.000 0.244 25 Y C 3.197 179.149 175.900 0.087 0.000 1.139 25 Y CA 2.621 60.748 58.100 0.045 0.000 1.070 25 Y CB -0.632 37.829 38.460 0.002 0.000 0.919 25 Y HN 0.344 nan 8.280 nan 0.000 0.497 26 A N 0.311 123.270 122.820 0.232 0.000 1.899 26 A HA -0.418 3.902 4.320 0.000 0.000 0.230 26 A C 2.152 179.765 177.584 0.049 0.000 1.593 26 A CA 3.142 55.256 52.037 0.128 0.000 0.728 26 A CB -1.142 17.926 19.000 0.113 0.000 0.848 26 A HN 0.658 nan 8.150 nan 0.000 0.490 27 R N -1.536 118.992 120.500 0.047 0.000 2.193 27 R HA 0.021 4.361 4.340 0.000 0.000 0.213 27 R C 0.832 177.133 176.300 0.003 0.000 1.055 27 R CA 1.064 57.177 56.100 0.021 0.000 0.995 27 R CB -0.081 30.234 30.300 0.026 0.000 0.893 27 R HN 0.565 nan 8.270 nan 0.000 0.459 28 N N -1.416 117.289 118.700 0.009 0.000 2.197 28 N HA 0.016 4.756 4.740 0.000 0.000 0.201 28 N C 0.063 175.566 175.510 -0.011 0.000 1.148 28 N CA 0.402 53.452 53.050 0.001 0.000 0.883 28 N CB 0.567 39.070 38.487 0.027 0.000 1.012 28 N HN 0.171 nan 8.380 nan 0.000 0.507 29 Y N 0.469 120.632 120.300 -0.229 0.000 3.213 29 Y HA 0.304 4.854 4.550 0.000 0.000 0.168 29 Y C 1.779 177.526 175.900 -0.254 0.000 0.880 29 Y CA -0.035 57.870 58.100 -0.325 0.000 1.806 29 Y CB -0.357 37.672 38.460 -0.718 0.000 1.369 29 Y HN -0.268 nan 8.280 nan 0.000 0.377 30 L N 0.211 121.404 121.223 -0.050 0.000 1.957 30 L HA -0.311 4.029 4.340 0.000 0.000 0.228 30 L C 2.260 179.097 176.870 -0.055 0.000 1.086 30 L CA 1.730 56.564 54.840 -0.010 0.000 0.796 30 L CB -1.167 40.935 42.059 0.071 0.000 0.900 30 L HN 0.340 nan 8.230 nan 0.000 0.439 31 L N 0.227 121.434 121.223 -0.026 0.000 2.129 31 L HA -0.117 4.223 4.340 0.000 0.000 0.212 31 L C -0.180 176.657 176.870 -0.054 0.000 1.087 31 L CA 2.108 56.932 54.840 -0.026 0.000 0.757 31 L CB -1.692 40.364 42.059 -0.005 0.000 0.896 31 L HN 0.120 nan 8.230 nan 0.000 0.434 32 P HA -0.106 nan 4.420 nan 0.000 0.215 32 P C 0.970 178.193 177.300 -0.130 0.000 1.157 32 P CA 1.334 64.374 63.100 -0.100 0.000 0.859 32 P CB -0.062 31.566 31.700 -0.119 0.000 0.786 33 R N -0.548 119.832 120.500 -0.200 0.000 2.340 33 R HA 0.206 4.546 4.340 0.000 0.000 0.215 33 R C 1.302 177.522 176.300 -0.133 0.000 1.017 33 R CA 0.611 56.580 56.100 -0.218 0.000 1.111 33 R CB -1.005 29.056 30.300 -0.400 0.000 1.049 33 R HN 0.192 nan 8.270 nan 0.000 0.490 34 G N 1.223 109.970 108.800 -0.088 0.000 2.216 34 G HA2 -0.321 3.639 3.960 0.000 0.000 0.269 34 G HA3 -0.321 3.639 3.960 0.000 0.000 0.269 34 G C 0.847 175.727 174.900 -0.035 0.000 0.981 34 G CA 0.409 45.478 45.100 -0.051 0.000 0.658 34 G HN 0.396 nan 8.290 nan 0.000 0.539 35 L N -0.270 120.926 121.223 -0.045 0.000 2.642 35 L HA 0.363 4.703 4.340 0.000 0.000 0.236 35 L C 1.401 178.291 176.870 0.034 0.000 1.169 35 L CA 1.108 55.949 54.840 0.001 0.000 0.851 35 L CB -0.978 41.093 42.059 0.021 0.000 0.968 35 L HN 0.968 nan 8.230 nan 0.000 0.453 36 A N -1.280 121.553 122.820 0.022 0.000 2.452 36 A HA 0.594 4.914 4.320 0.000 0.000 0.294 36 A C -1.447 176.151 177.584 0.023 0.000 1.010 36 A CA -0.553 51.505 52.037 0.035 0.000 0.613 36 A CB 0.926 19.966 19.000 0.066 0.000 1.363 36 A HN -0.230 nan 8.150 nan 0.000 0.463 37 V N 0.453 120.383 119.914 0.027 0.000 2.841 37 V HA 0.532 4.652 4.120 0.000 0.000 0.310 37 V C -0.833 175.276 176.094 0.025 0.000 1.090 37 V CA -0.765 61.547 62.300 0.020 0.000 0.930 37 V CB 1.690 33.521 31.823 0.012 0.000 1.014 37 V HN 1.182 nan 8.190 nan 0.000 0.425 38 L N 1.639 122.876 121.223 0.023 0.000 2.597 38 L HA 0.528 4.868 4.340 0.000 0.000 0.271 38 L C 0.896 177.778 176.870 0.020 0.000 1.157 38 L CA -0.047 54.807 54.840 0.025 0.000 0.928 38 L CB -1.140 40.932 42.059 0.022 0.000 1.216 38 L HN 0.728 nan 8.230 nan 0.000 0.481 39 A N 2.805 125.637 122.820 0.021 0.000 2.770 39 A HA 0.377 4.697 4.320 0.000 0.000 0.292 39 A C 1.145 178.738 177.584 0.014 0.000 1.604 39 A CA 0.275 52.322 52.037 0.017 0.000 1.271 39 A CB -1.204 17.806 19.000 0.018 0.000 1.075 39 A HN 0.928 nan 8.150 nan 0.000 0.573 40 T N -0.407 114.154 114.554 0.012 0.000 2.753 40 T HA 0.191 4.541 4.350 0.000 0.000 0.309 40 T C 0.943 175.649 174.700 0.009 0.000 1.043 40 T CA 0.643 62.749 62.100 0.010 0.000 0.964 40 T CB 0.382 69.255 68.868 0.009 0.000 1.206 40 T HN 0.579 nan 8.240 nan 0.000 0.528 41 E N -0.012 120.193 120.200 0.008 0.000 2.076 41 E HA 0.001 4.351 4.350 0.000 0.000 0.190 41 E C 2.563 179.167 176.600 0.006 0.000 0.979 41 E CA 0.866 57.270 56.400 0.007 0.000 0.807 41 E CB -0.167 29.537 29.700 0.006 0.000 0.761 41 E HN 0.607 nan 8.360 nan 0.000 0.454 42 S N 1.839 117.542 115.700 0.006 0.000 2.470 42 S HA -0.307 4.163 4.470 0.000 0.000 0.255 42 S C 1.609 176.212 174.600 0.006 0.000 1.058 42 S CA 1.729 59.932 58.200 0.005 0.000 1.310 42 S CB -0.956 62.247 63.200 0.005 0.000 1.222 42 S HN 0.353 nan 8.310 nan 0.000 0.431 43 N N 1.809 120.513 118.700 0.007 0.000 2.089 43 N HA -0.234 4.506 4.740 0.000 0.000 0.198 43 N C 1.836 177.351 175.510 0.008 0.000 1.017 43 N CA 1.671 54.725 53.050 0.007 0.000 0.880 43 N CB -0.715 37.778 38.487 0.009 0.000 1.042 43 N HN 0.328 nan 8.380 nan 0.000 0.446 44 L N 1.951 123.179 121.223 0.008 0.000 1.963 44 L HA -0.283 4.057 4.340 0.000 0.000 0.220 44 L C 2.684 179.558 176.870 0.007 0.000 1.076 44 L CA 2.110 56.955 54.840 0.008 0.000 0.772 44 L CB -0.344 41.720 42.059 0.008 0.000 0.892 44 L HN 0.274 nan 8.230 nan 0.000 0.435 45 K N -0.389 120.015 120.400 0.007 0.000 2.147 45 K HA -0.106 4.214 4.320 0.000 0.000 0.205 45 K C 1.935 178.538 176.600 0.006 0.000 1.049 45 K CA 1.237 57.528 56.287 0.006 0.000 0.936 45 K CB -0.650 31.853 32.500 0.005 0.000 0.722 45 K HN 0.373 nan 8.250 nan 0.000 0.446 46 A N 1.997 124.820 122.820 0.006 0.000 1.903 46 A HA -0.206 4.114 4.320 0.000 0.000 0.219 46 A C 2.186 179.774 177.584 0.006 0.000 1.191 46 A CA 1.741 53.782 52.037 0.006 0.000 0.638 46 A CB -0.842 18.162 19.000 0.006 0.000 0.823 46 A HN 0.315 nan 8.150 nan 0.000 0.451 47 L N -0.280 120.947 121.223 0.007 0.000 1.997 47 L HA -0.253 4.087 4.340 0.000 0.000 0.216 47 L C 2.565 179.440 176.870 0.007 0.000 1.074 47 L CA 2.478 57.322 54.840 0.008 0.000 0.763 47 L CB -0.560 41.504 42.059 0.009 0.000 0.890 47 L HN 0.438 nan 8.230 nan 0.000 0.434 48 E N -0.721 119.483 120.200 0.007 0.000 2.085 48 E HA -0.249 4.101 4.350 0.000 0.000 0.194 48 E C 2.081 178.685 176.600 0.006 0.000 0.994 48 E CA 1.243 57.647 56.400 0.007 0.000 0.801 48 E CB -0.308 29.395 29.700 0.006 0.000 0.743 48 E HN 0.552 nan 8.360 nan 0.000 0.453 49 A N 1.973 124.797 122.820 0.006 0.000 1.859 49 A HA -0.302 4.018 4.320 0.000 0.000 0.218 49 A C 2.177 179.765 177.584 0.006 0.000 1.242 49 A CA 2.407 54.448 52.037 0.006 0.000 0.661 49 A CB -0.872 18.131 19.000 0.005 0.000 0.842 49 A HN 0.243 nan 8.150 nan 0.000 0.455 50 R N -0.903 119.601 120.500 0.006 0.000 2.136 50 R HA -0.197 4.143 4.340 0.000 0.000 0.242 50 R C 2.052 178.356 176.300 0.007 0.000 1.131 50 R CA 1.727 57.831 56.100 0.007 0.000 0.937 50 R CB -0.909 29.395 30.300 0.007 0.000 0.863 50 R HN 0.542 nan 8.270 nan 0.000 0.435 51 I N 1.381 121.955 120.570 0.008 0.000 2.147 51 I HA -0.307 3.863 4.170 0.000 0.000 0.245 51 I C 1.395 177.517 176.117 0.008 0.000 1.059 51 I CA 1.775 63.080 61.300 0.008 0.000 1.320 51 I CB -0.737 37.268 38.000 0.008 0.000 1.021 51 I HN 0.348 nan 8.210 nan 0.000 0.415 52 R N 0.017 120.522 120.500 0.008 0.000 3.760 52 R HA 0.603 4.943 4.340 0.000 0.000 0.310 52 R C 0.314 176.619 176.300 0.009 0.000 1.414 52 R CA 0.456 56.561 56.100 0.008 0.000 1.410 52 R CB 0.445 30.750 30.300 0.008 0.000 1.459 52 R HN 0.145 nan 8.270 nan 0.000 0.663 53 A N 0.325 123.150 122.820 0.010 0.000 1.480 53 A HA -0.075 4.245 4.320 0.000 0.000 0.207 53 A C 1.693 179.284 177.584 0.012 0.000 1.923 53 A CA 0.010 52.053 52.037 0.010 0.000 1.531 53 A CB -0.201 18.805 19.000 0.009 0.000 1.476 53 A HN 0.376 nan 8.150 nan 0.000 0.317 54 Q N 0.500 120.307 119.800 0.012 0.000 2.135 54 Q HA -0.096 4.244 4.340 0.000 0.000 0.204 54 Q C 1.685 177.695 176.000 0.017 0.000 0.981 54 Q CA 1.912 57.723 55.803 0.013 0.000 0.856 54 Q CB -0.196 28.549 28.738 0.011 0.000 0.902 54 Q HN 0.689 nan 8.270 nan 0.000 0.425 55 A N 0.725 123.555 122.820 0.016 0.000 2.251 55 A HA -0.019 4.301 4.320 0.000 0.000 0.209 55 A C 1.434 179.029 177.584 0.019 0.000 1.187 55 A CA 0.653 52.701 52.037 0.019 0.000 0.823 55 A CB -0.063 18.947 19.000 0.016 0.000 0.846 55 A HN 0.482 nan 8.150 nan 0.000 0.486 56 K N -1.716 118.694 120.400 0.017 0.000 2.402 56 K HA 0.297 4.617 4.320 0.000 0.000 0.204 56 K C 1.495 178.106 176.600 0.019 0.000 1.056 56 K CA -0.165 56.132 56.287 0.017 0.000 1.069 56 K CB 0.212 32.719 32.500 0.013 0.000 0.888 56 K HN 0.189 nan 8.250 nan 0.000 0.546 57 R N 0.494 121.006 120.500 0.021 0.000 2.225 57 R HA 0.265 4.605 4.340 0.000 0.000 0.194 57 R C 1.754 178.073 176.300 0.031 0.000 0.949 57 R CA 0.122 56.236 56.100 0.023 0.000 1.088 57 R CB 0.163 30.474 30.300 0.019 0.000 1.106 57 R HN 0.270 nan 8.270 nan 0.000 0.566 58 L N 1.022 122.264 121.223 0.032 0.000 2.465 58 L HA 0.159 4.499 4.340 0.000 0.000 0.224 58 L C 0.813 177.719 176.870 0.060 0.000 1.145 58 L CA 0.725 55.591 54.840 0.044 0.000 0.834 58 L CB 0.106 42.184 42.059 0.033 0.000 0.944 58 L HN 0.136 nan 8.230 nan 0.000 0.451 59 A N -0.965 121.882 122.820 0.045 0.000 3.163 59 A HA 0.208 4.528 4.320 0.000 0.000 0.283 59 A C 0.939 178.543 177.584 0.034 0.000 1.412 59 A CA -0.119 51.943 52.037 0.041 0.000 1.053 59 A CB -0.175 18.843 19.000 0.029 0.000 1.082 59 A HN 0.381 nan 8.150 nan 0.000 0.639 60 E N -0.872 119.355 120.200 0.045 0.000 2.639 60 E HA 0.207 4.557 4.350 0.000 0.000 0.225 60 E C 1.454 178.084 176.600 0.049 0.000 0.921 60 E CA 0.395 56.817 56.400 0.037 0.000 1.184 60 E CB 0.379 30.099 29.700 0.033 0.000 1.160 60 E HN 0.437 nan 8.360 nan 0.000 0.547 61 R N -0.409 120.141 120.500 0.083 0.000 2.307 61 R HA 0.286 4.626 4.340 0.000 0.000 0.200 61 R C 1.538 177.829 176.300 -0.014 0.000 0.893 61 R CA 0.282 56.451 56.100 0.115 0.000 1.042 61 R CB 0.352 30.809 30.300 0.262 0.000 1.059 61 R HN -0.207 nan 8.270 nan 0.000 0.530 62 K N -0.038 120.362 120.400 -0.000 0.000 2.374 62 K HA 0.297 4.617 4.320 0.000 0.000 0.196 62 K C 0.372 176.932 176.600 -0.066 0.000 1.023 62 K CA 0.399 56.623 56.287 -0.105 0.000 1.103 62 K CB 1.060 33.567 32.500 0.013 0.000 0.848 62 K HN 0.163 nan 8.250 nan 0.000 0.528 63 A N -0.105 122.695 122.820 -0.033 0.000 2.600 63 A HA 0.181 4.501 4.320 0.000 0.000 0.252 63 A C 0.819 178.393 177.584 -0.017 0.000 1.200 63 A CA -0.202 51.823 52.037 -0.021 0.000 0.981 63 A CB 0.432 19.429 19.000 -0.005 0.000 1.207 63 A HN 0.004 nan 8.150 nan 0.000 0.577 64 E N -0.306 119.883 120.200 -0.018 0.000 2.476 64 E HA 0.266 4.616 4.350 0.000 0.000 0.199 64 E C 1.257 177.842 176.600 -0.026 0.000 1.021 64 E CA 0.802 57.194 56.400 -0.013 0.000 0.907 64 E CB 0.627 30.329 29.700 0.004 0.000 0.974 64 E HN 0.514 nan 8.360 nan 0.000 0.489 65 A N 0.821 123.615 122.820 -0.045 0.000 2.465 65 A HA 0.102 4.422 4.320 0.000 0.000 0.255 65 A C 1.004 178.558 177.584 -0.051 0.000 1.274 65 A CA -0.025 51.980 52.037 -0.054 0.000 0.920 65 A CB 0.296 19.247 19.000 -0.082 0.000 1.033 65 A HN -0.090 nan 8.150 nan 0.000 0.516 66 E N -0.600 119.575 120.200 -0.042 0.000 2.583 66 E HA 0.146 4.496 4.350 0.000 0.000 0.213 66 E C 0.564 177.150 176.600 -0.024 0.000 0.989 66 E CA 0.082 56.463 56.400 -0.032 0.000 0.991 66 E CB 0.467 30.149 29.700 -0.030 0.000 1.040 66 E HN 0.547 nan 8.360 nan 0.000 0.481 67 R N -0.395 120.090 120.500 -0.024 0.000 2.487 67 R HA 0.243 4.583 4.340 0.000 0.000 0.272 67 R C 1.593 177.878 176.300 -0.026 0.000 0.928 67 R CA 0.012 56.100 56.100 -0.021 0.000 1.077 67 R CB 0.478 30.768 30.300 -0.017 0.000 1.265 67 R HN -0.070 nan 8.270 nan 0.000 0.537 68 L N 0.633 121.836 121.223 -0.033 0.000 2.388 68 L HA 0.214 4.554 4.340 0.000 0.000 0.209 68 L C 1.821 178.662 176.870 -0.049 0.000 1.061 68 L CA 1.345 56.157 54.840 -0.046 0.000 0.834 68 L CB 0.102 42.125 42.059 -0.060 0.000 1.029 68 L HN -0.074 nan 8.230 nan 0.000 0.473 69 K N 0.105 120.481 120.400 -0.041 0.000 2.439 69 K HA -0.053 4.267 4.320 0.000 0.000 0.197 69 K C 0.048 176.636 176.600 -0.020 0.000 1.041 69 K CA 0.730 56.999 56.287 -0.030 0.000 0.970 69 K CB 0.261 32.750 32.500 -0.019 0.000 0.773 69 K HN 0.325 nan 8.250 nan 0.000 0.479 70 E N 1.111 121.299 120.200 -0.021 0.000 2.338 70 E HA 0.043 4.393 4.350 0.000 0.000 0.231 70 E C 1.001 177.591 176.600 -0.017 0.000 1.231 70 E CA 0.061 56.452 56.400 -0.016 0.000 1.490 70 E CB 0.086 29.777 29.700 -0.015 0.000 1.360 70 E HN 0.509 nan 8.360 nan 0.000 0.435 71 I N -3.746 116.813 120.570 -0.018 0.000 5.347 71 I HA -0.006 4.164 4.170 0.000 0.000 0.346 71 I C 0.285 176.395 176.117 -0.010 0.000 1.177 71 I CA -0.112 61.178 61.300 -0.018 0.000 1.553 71 I CB 0.314 38.301 38.000 -0.022 0.000 1.757 71 I HN -0.033 nan 8.210 nan 0.000 0.603 72 L N 1.985 123.199 121.223 -0.014 0.000 2.298 72 L HA 0.192 4.532 4.340 0.000 0.000 0.209 72 L C 2.250 179.123 176.870 0.005 0.000 1.084 72 L CA 1.787 56.623 54.840 -0.006 0.000 0.816 72 L CB -0.785 41.249 42.059 -0.040 0.000 0.967 72 L HN 0.441 nan 8.230 nan 0.000 0.460 73 E N 0.134 120.334 120.200 0.001 0.000 2.409 73 E HA -0.177 4.173 4.350 0.000 0.000 0.198 73 E C 0.678 177.285 176.600 0.011 0.000 1.024 73 E CA 0.886 57.292 56.400 0.010 0.000 0.861 73 E CB 0.155 29.860 29.700 0.008 0.000 0.788 73 E HN 0.477 nan 8.360 nan 0.000 0.521 74 N N -0.381 118.323 118.700 0.006 0.000 2.204 74 N HA 0.162 4.902 4.740 0.000 0.000 0.219 74 N C -1.282 174.234 175.510 0.010 0.000 1.151 74 N CA -0.198 52.855 53.050 0.005 0.000 0.867 74 N CB 1.028 39.512 38.487 -0.004 0.000 1.043 74 N HN -0.012 nan 8.380 nan 0.000 0.516 75 L N 1.253 122.492 121.223 0.026 0.000 2.415 75 L HA 0.415 4.755 4.340 0.000 0.000 0.268 75 L C 0.279 177.205 176.870 0.092 0.000 0.984 75 L CA -0.469 54.407 54.840 0.060 0.000 0.853 75 L CB 0.814 42.916 42.059 0.073 0.000 1.215 75 L HN 0.099 nan 8.230 nan 0.000 0.419 76 T N 1.330 115.943 114.554 0.099 0.000 2.891 76 T HA 0.488 4.838 4.350 0.000 0.000 0.294 76 T C 0.833 175.603 174.700 0.117 0.000 1.065 76 T CA -0.378 61.775 62.100 0.088 0.000 0.936 76 T CB 0.779 69.683 68.868 0.061 0.000 1.415 76 T HN 0.482 nan 8.240 nan 0.000 0.572 77 L N -1.071 120.190 121.223 0.064 0.000 2.641 77 L HA 0.251 4.591 4.340 0.000 0.000 0.207 77 L C 0.249 177.135 176.870 0.028 0.000 1.049 77 L CA -0.014 54.834 54.840 0.013 0.000 0.866 77 L CB -0.168 41.878 42.059 -0.021 0.000 1.264 77 L HN 0.892 nan 8.230 nan 0.000 0.483 78 T N 3.077 117.654 114.554 0.038 0.000 1.972 78 T HA -0.172 4.178 4.350 0.000 0.000 0.577 78 T C -0.395 174.321 174.700 0.025 0.000 0.896 78 T CA 0.429 62.551 62.100 0.036 0.000 3.068 78 T CB -0.846 68.047 68.868 0.042 0.000 1.801 78 T HN 0.011 nan 8.240 nan 0.000 0.401 79 I N 4.690 125.275 120.570 0.025 0.000 2.474 79 I HA 0.385 4.555 4.170 0.000 0.000 0.294 79 I C -1.962 174.172 176.117 0.029 0.000 1.005 79 I CA -3.076 58.235 61.300 0.019 0.000 1.113 79 I CB 1.546 39.555 38.000 0.014 0.000 1.289 79 I HN 0.214 nan 8.210 nan 0.000 0.436 80 P HA 0.173 nan 4.420 nan 0.000 0.260 80 P C -0.942 176.389 177.300 0.052 0.000 1.207 80 P CA 0.256 63.377 63.100 0.035 0.000 0.780 80 P CB 0.339 32.055 31.700 0.027 0.000 0.789 81 V N 4.170 124.124 119.914 0.066 0.000 2.817 81 V HA 0.317 4.437 4.120 0.000 0.000 0.303 81 V C 0.018 176.185 176.094 0.121 0.000 1.151 81 V CA -0.836 61.524 62.300 0.100 0.000 0.929 81 V CB 2.509 34.379 31.823 0.079 0.000 1.030 81 V HN 0.418 nan 8.190 nan 0.000 0.427 82 R N 2.571 123.209 120.500 0.229 0.000 2.410 82 R HA 0.830 5.170 4.340 0.000 0.000 0.288 82 R C -0.186 176.188 176.300 0.124 0.000 1.051 82 R CA 0.559 56.817 56.100 0.264 0.000 1.021 82 R CB 1.532 32.083 30.300 0.419 0.000 1.032 82 R HN 0.987 nan 8.270 nan 0.000 0.481 83 A N 1.390 124.228 122.820 0.030 0.000 2.765 83 A HA 0.663 4.983 4.320 0.000 0.000 0.305 83 A C -0.153 177.401 177.584 -0.050 0.000 1.229 83 A CA -0.101 51.879 52.037 -0.096 0.000 0.653 83 A CB 1.101 20.059 19.000 -0.070 0.000 1.375 83 A HN 0.717 nan 8.150 nan 0.000 0.540 84 G N -1.610 107.154 108.800 -0.060 0.000 4.657 84 G HA2 0.473 4.433 3.960 0.000 0.000 0.213 84 G HA3 0.473 4.433 3.960 0.000 0.000 0.213 84 G C -0.053 174.827 174.900 -0.033 0.000 0.912 84 G CA 0.998 46.078 45.100 -0.033 0.000 0.815 84 G HN 0.674 nan 8.290 nan 0.000 0.384 85 E N -1.619 118.558 120.200 -0.038 0.000 2.926 85 E HA -0.124 4.226 4.350 0.000 0.000 0.177 85 E C 1.073 177.654 176.600 -0.031 0.000 0.574 85 E CA 1.430 57.813 56.400 -0.029 0.000 2.516 85 E CB -0.900 28.786 29.700 -0.023 0.000 2.782 85 E HN 0.315 nan 8.360 nan 0.000 0.716 86 T N -0.337 114.192 114.554 -0.042 0.000 3.661 86 T HA 0.116 4.466 4.350 0.000 0.000 0.243 86 T C -0.098 174.578 174.700 -0.040 0.000 0.931 86 T CA 0.248 62.330 62.100 -0.031 0.000 1.115 86 T CB 1.028 69.884 68.868 -0.020 0.000 1.115 86 T HN -0.116 nan 8.240 nan 0.000 0.378 87 K N 2.550 122.913 120.400 -0.061 0.000 2.205 87 K HA 0.490 4.810 4.320 0.000 0.000 0.279 87 K C -0.731 175.792 176.600 -0.128 0.000 1.027 87 K CA -0.364 55.883 56.287 -0.067 0.000 0.932 87 K CB 0.190 32.659 32.500 -0.052 0.000 1.032 87 K HN 0.285 nan 8.250 nan 0.000 0.466 88 I N 5.093 125.602 120.570 -0.101 0.000 2.437 88 I HA 0.109 4.279 4.170 0.000 0.000 0.298 88 I C 0.399 176.455 176.117 -0.101 0.000 0.984 88 I CA -0.874 60.346 61.300 -0.132 0.000 1.214 88 I CB 1.101 39.073 38.000 -0.046 0.000 1.365 88 I HN 0.723 nan 8.210 nan 0.000 0.469 89 Y N 3.348 123.654 120.300 0.010 0.000 2.888 89 Y HA -0.050 4.500 4.550 0.000 0.000 0.323 89 Y C 1.596 177.498 175.900 0.003 0.000 1.189 89 Y CA 0.564 58.668 58.100 0.006 0.000 1.379 89 Y CB -0.648 37.815 38.460 0.006 0.000 1.012 89 Y HN 0.942 nan 8.280 nan 0.000 0.529 90 G N -0.139 108.722 108.800 0.102 0.000 2.237 90 G HA2 -0.132 3.828 3.960 0.000 0.000 0.153 90 G HA3 -0.132 3.828 3.960 0.000 0.000 0.153 90 G C 0.139 175.068 174.900 0.049 0.000 1.039 90 G CA -0.181 44.960 45.100 0.068 0.000 0.719 90 G HN 0.829 nan 8.290 nan 0.000 0.491 91 S N -3.330 112.390 115.700 0.034 0.000 3.457 91 S HA -0.035 4.435 4.470 0.000 0.000 0.661 91 S C 0.181 174.794 174.600 0.021 0.000 2.434 91 S CA 0.763 58.972 58.200 0.015 0.000 2.585 91 S CB -0.187 63.009 63.200 -0.006 0.000 0.323 91 S HN 2.165 nan 8.310 nan 0.000 1.673 92 V N 1.414 121.330 119.914 0.003 0.000 2.498 92 V HA 0.681 4.801 4.120 0.000 0.000 0.283 92 V C 0.131 176.217 176.094 -0.013 0.000 1.015 92 V CA 0.736 63.039 62.300 0.005 0.000 0.867 92 V CB 1.093 32.926 31.823 0.017 0.000 1.025 92 V HN 1.659 nan 8.190 nan 0.000 0.441 93 T N 4.514 119.063 114.554 -0.009 0.000 2.919 93 T HA 0.683 5.033 4.350 0.000 0.000 0.282 93 T C 1.658 176.355 174.700 -0.005 0.000 1.020 93 T CA 0.418 62.509 62.100 -0.015 0.000 0.994 93 T CB 1.812 70.671 68.868 -0.016 0.000 1.180 93 T HN 1.534 nan 8.240 nan 0.000 0.566 94 A N 1.669 124.487 122.820 -0.003 0.000 1.997 94 A HA -0.262 4.058 4.320 0.000 0.000 0.226 94 A C 2.281 179.871 177.584 0.011 0.000 1.327 94 A CA 2.573 54.616 52.037 0.009 0.000 0.693 94 A CB -1.128 17.878 19.000 0.010 0.000 0.832 94 A HN 0.861 nan 8.150 nan 0.000 0.497 95 K N -0.319 120.085 120.400 0.006 0.000 1.988 95 K HA -0.215 4.105 4.320 0.000 0.000 0.221 95 K C 1.597 178.200 176.600 0.004 0.000 1.053 95 K CA 1.857 58.148 56.287 0.006 0.000 0.959 95 K CB -0.984 31.518 32.500 0.004 0.000 0.728 95 K HN 0.657 nan 8.250 nan 0.000 0.447 96 D N 1.085 121.487 120.400 0.003 0.000 2.092 96 D HA -0.153 4.487 4.640 0.000 0.000 0.193 96 D C 1.606 177.903 176.300 -0.004 0.000 0.994 96 D CA 1.034 55.034 54.000 0.001 0.000 0.828 96 D CB -0.475 40.328 40.800 0.005 0.000 0.963 96 D HN 0.348 nan 8.370 nan 0.000 0.450 97 I N -0.124 120.445 120.570 -0.001 0.000 3.426 97 I HA 0.201 4.371 4.170 0.000 0.000 0.295 97 I C 0.973 177.093 176.117 0.006 0.000 1.215 97 I CA 0.034 61.333 61.300 -0.002 0.000 1.383 97 I CB -0.638 37.366 38.000 0.006 0.000 1.110 97 I HN -0.082 nan 8.210 nan 0.000 0.540 98 A N 0.473 123.293 122.820 0.000 0.000 2.442 98 A HA 0.049 4.369 4.320 0.000 0.000 0.158 98 A C 1.900 179.482 177.584 -0.003 0.000 1.759 98 A CA -0.187 51.854 52.037 0.007 0.000 1.304 98 A CB 0.254 19.265 19.000 0.019 0.000 1.570 98 A HN 0.358 nan 8.150 nan 0.000 0.440 99 E N 0.756 120.951 120.200 -0.009 0.000 2.083 99 E HA 0.191 4.541 4.350 0.000 0.000 0.193 99 E C 1.582 178.168 176.600 -0.023 0.000 0.950 99 E CA 0.888 57.281 56.400 -0.011 0.000 0.849 99 E CB -0.003 29.694 29.700 -0.006 0.000 0.827 99 E HN 0.422 nan 8.360 nan 0.000 0.465 100 A N 1.087 123.888 122.820 -0.031 0.000 2.250 100 A HA 0.064 4.384 4.320 0.000 0.000 0.208 100 A C 1.466 178.989 177.584 -0.102 0.000 1.254 100 A CA 0.343 52.350 52.037 -0.049 0.000 0.858 100 A CB -0.266 18.712 19.000 -0.037 0.000 0.820 100 A HN 0.283 nan 8.150 nan 0.000 0.484 101 L N -2.528 118.638 121.223 -0.095 0.000 3.217 101 L HA 0.372 4.712 4.340 0.000 0.000 0.288 101 L C 1.375 178.202 176.870 -0.072 0.000 1.202 101 L CA 1.117 55.871 54.840 -0.142 0.000 1.027 101 L CB 0.206 42.190 42.059 -0.125 0.000 1.427 101 L HN 0.120 nan 8.230 nan 0.000 0.600 102 S N -0.816 114.860 115.700 -0.039 0.000 2.539 102 S HA 0.320 4.790 4.470 0.000 0.000 0.221 102 S C 1.286 175.883 174.600 -0.004 0.000 0.987 102 S CA -0.001 58.191 58.200 -0.013 0.000 0.929 102 S CB 0.023 63.220 63.200 -0.005 0.000 0.832 102 S HN 0.539 nan 8.310 nan 0.000 0.492 103 R N -0.483 120.010 120.500 -0.011 0.000 2.504 103 R HA 0.292 4.632 4.340 0.000 0.000 0.341 103 R C 1.602 177.907 176.300 0.008 0.000 0.905 103 R CA -0.050 56.052 56.100 0.002 0.000 1.133 103 R CB -0.046 30.253 30.300 -0.000 0.000 1.704 103 R HN 0.272 nan 8.270 nan 0.000 0.503 104 Q N 0.109 119.901 119.800 -0.015 0.000 2.200 104 Q HA 0.052 4.392 4.340 0.000 0.000 0.197 104 Q C 1.022 177.114 176.000 0.153 0.000 0.953 104 Q CA 1.164 56.968 55.803 0.002 0.000 0.851 104 Q CB 0.413 29.071 28.738 -0.134 0.000 0.938 104 Q HN 0.528 nan 8.270 nan 0.000 0.488 105 H N -2.483 116.585 119.070 -0.003 0.000 2.481 105 H HA 0.290 4.846 4.556 0.000 0.000 0.291 105 H C 0.471 175.795 175.328 -0.007 0.000 1.009 105 H CA 0.222 56.266 56.048 -0.006 0.000 1.282 105 H CB 1.431 31.187 29.762 -0.010 0.000 1.457 105 H HN 0.434 nan 8.280 nan 0.000 0.525 106 G N 0.949 109.816 108.800 0.111 0.000 2.148 106 G HA2 -0.146 3.814 3.960 0.000 0.000 0.120 106 G HA3 -0.146 3.814 3.960 0.000 0.000 0.120 106 G C -0.312 174.611 174.900 0.038 0.000 1.034 106 G CA 0.093 45.226 45.100 0.056 0.000 0.710 106 G HN 0.263 nan 8.290 nan 0.000 0.495 107 V N -1.798 118.137 119.914 0.035 0.000 3.126 107 V HA 0.908 5.028 4.120 0.000 0.000 0.314 107 V C 0.297 176.392 176.094 0.001 0.000 1.138 107 V CA -0.918 61.391 62.300 0.015 0.000 1.034 107 V CB 1.667 33.498 31.823 0.012 0.000 1.075 107 V HN 0.197 nan 8.190 nan 0.000 0.442 108 T N 3.043 117.595 114.554 -0.003 0.000 2.767 108 T HA 0.727 5.077 4.350 0.000 0.000 0.284 108 T C -0.563 174.135 174.700 -0.003 0.000 0.973 108 T CA 0.102 62.203 62.100 0.002 0.000 0.996 108 T CB 0.579 69.454 68.868 0.012 0.000 0.927 108 T HN 0.515 nan 8.240 nan 0.000 0.456 109 I N 2.537 123.112 120.570 0.009 0.000 2.437 109 I HA 0.307 4.477 4.170 0.000 0.000 0.279 109 I C -0.009 176.160 176.117 0.086 0.000 1.028 109 I CA -1.099 60.219 61.300 0.030 0.000 1.142 109 I CB 0.699 38.704 38.000 0.009 0.000 1.266 109 I HN 0.370 nan 8.210 nan 0.000 0.461 110 D N 8.169 128.660 120.400 0.152 0.000 2.563 110 D HA -0.029 4.611 4.640 0.000 0.000 0.229 110 D C -1.369 174.991 176.300 0.101 0.000 1.159 110 D CA -0.626 53.455 54.000 0.135 0.000 0.869 110 D CB 0.616 41.521 40.800 0.175 0.000 1.203 110 D HN 0.377 nan 8.370 nan 0.000 0.478 111 P HA 0.038 nan 4.420 nan 0.000 0.255 111 P C 0.444 177.750 177.300 0.010 0.000 1.248 111 P CA 0.533 63.651 63.100 0.030 0.000 0.807 111 P CB 0.610 32.321 31.700 0.018 0.000 1.150 112 K N -0.499 119.901 120.400 -0.002 0.000 2.403 112 K HA 0.210 4.530 4.320 0.000 0.000 0.199 112 K C 1.569 178.111 176.600 -0.097 0.000 1.199 112 K CA 0.110 56.374 56.287 -0.038 0.000 0.924 112 K CB 0.162 32.642 32.500 -0.034 0.000 1.137 112 K HN 0.015 nan 8.250 nan 0.000 0.510 113 R N 1.767 122.174 120.500 -0.154 0.000 2.343 113 R HA 0.159 4.499 4.340 0.000 0.000 0.202 113 R C 1.716 177.705 176.300 -0.520 0.000 1.023 113 R CA 0.192 56.019 56.100 -0.455 0.000 1.084 113 R CB -0.319 29.518 30.300 -0.772 0.000 0.956 113 R HN 0.189 nan 8.270 nan 0.000 0.478 114 L N -0.029 121.098 121.223 -0.159 0.000 2.209 114 L HA 0.105 4.445 4.340 0.000 0.000 0.207 114 L C 0.947 177.793 176.870 -0.041 0.000 1.094 114 L CA 0.637 55.465 54.840 -0.020 0.000 0.790 114 L CB -0.385 41.694 42.059 0.034 0.000 0.932 114 L HN 0.184 nan 8.230 nan 0.000 0.447 115 A N 0.789 123.565 122.820 -0.073 0.000 2.739 115 A HA -0.213 4.107 4.320 0.000 0.000 0.296 115 A C -0.064 177.500 177.584 -0.033 0.000 1.488 115 A CA 0.320 52.326 52.037 -0.053 0.000 0.746 115 A CB -2.180 16.791 19.000 -0.047 0.000 1.047 115 A HN 0.239 nan 8.150 nan 0.000 0.477 116 L N 0.793 121.996 121.223 -0.034 0.000 2.314 116 L HA 0.429 4.769 4.340 0.000 0.000 0.275 116 L C 1.403 178.248 176.870 -0.042 0.000 1.068 116 L CA 0.534 55.351 54.840 -0.039 0.000 0.894 116 L CB 0.505 42.544 42.059 -0.033 0.000 1.275 116 L HN 0.602 nan 8.230 nan 0.000 0.432 117 E N 2.899 123.073 120.200 -0.044 0.000 2.017 117 E HA -0.122 4.228 4.350 0.000 0.000 0.193 117 E C -0.088 176.487 176.600 -0.042 0.000 0.997 117 E CA 1.097 57.474 56.400 -0.039 0.000 0.804 117 E CB 0.076 29.756 29.700 -0.034 0.000 0.757 117 E HN 0.377 nan 8.360 nan 0.000 0.448 118 K N 1.098 121.464 120.400 -0.056 0.000 2.270 118 K HA 0.252 4.572 4.320 0.000 0.000 0.255 118 K C -2.379 174.173 176.600 -0.080 0.000 0.936 118 K CA -2.445 53.807 56.287 -0.058 0.000 0.809 118 K CB 1.990 34.458 32.500 -0.054 0.000 1.131 118 K HN -0.009 nan 8.250 nan 0.000 0.427 119 P HA -0.051 nan 4.420 nan 0.000 0.290 119 P C 0.377 177.624 177.300 -0.088 0.000 1.584 119 P CA 0.654 63.717 63.100 -0.062 0.000 0.813 119 P CB -0.477 31.204 31.700 -0.031 0.000 1.775 120 I N -2.231 118.245 120.570 -0.157 0.000 4.879 120 I HA -0.452 3.718 4.170 0.000 0.000 0.039 120 I C 0.765 176.819 176.117 -0.105 0.000 0.634 120 I CA 1.441 62.601 61.300 -0.234 0.000 0.345 120 I CB -1.532 36.334 38.000 -0.224 0.000 0.398 120 I HN 0.165 nan 8.210 nan 0.000 0.151 121 K N 1.464 121.841 120.400 -0.037 0.000 3.239 121 K HA -0.160 4.160 4.320 0.000 0.000 0.270 121 K C -0.426 176.197 176.600 0.039 0.000 1.049 121 K CA 1.216 57.501 56.287 -0.003 0.000 0.769 121 K CB -0.614 31.878 32.500 -0.012 0.000 1.305 121 K HN 0.489 nan 8.250 nan 0.000 0.469 122 E N 0.813 121.072 120.200 0.099 0.000 3.575 122 E HA 0.039 4.389 4.350 0.000 0.000 0.390 122 E C -0.913 175.824 176.600 0.227 0.000 1.009 122 E CA -0.321 56.167 56.400 0.146 0.000 0.750 122 E CB 0.570 30.383 29.700 0.187 0.000 1.339 122 E HN 0.250 nan 8.360 nan 0.000 0.475 123 L N 2.889 124.172 121.223 0.101 0.000 2.534 123 L HA 0.491 4.831 4.340 0.000 0.000 0.271 123 L C 0.990 177.853 176.870 -0.012 0.000 1.178 123 L CA 0.734 55.618 54.840 0.074 0.000 0.907 123 L CB 0.365 42.440 42.059 0.026 0.000 1.164 123 L HN 0.659 nan 8.230 nan 0.000 0.482 124 G N 2.640 111.392 108.800 -0.079 0.000 2.430 124 G HA2 0.200 4.160 3.960 0.000 0.000 0.300 124 G HA3 0.200 4.160 3.960 0.000 0.000 0.300 124 G C -1.239 173.465 174.900 -0.327 0.000 1.330 124 G CA -0.697 44.236 45.100 -0.279 0.000 0.813 124 G HN 0.376 nan 8.290 nan 0.000 0.487 125 E N 0.988 121.000 120.200 -0.313 0.000 1.774 125 E HA 0.097 4.447 4.350 0.000 0.000 0.265 125 E C -0.907 175.572 176.600 -0.202 0.000 1.207 125 E CA 0.166 56.456 56.400 -0.183 0.000 1.054 125 E CB -0.102 29.526 29.700 -0.120 0.000 1.074 125 E HN 0.430 nan 8.360 nan 0.000 0.433 126 Y N 0.936 121.241 120.300 0.008 0.000 2.691 126 Y HA 0.101 4.651 4.550 0.000 0.000 0.338 126 Y C 0.410 176.318 175.900 0.014 0.000 1.148 126 Y CA -0.725 57.381 58.100 0.010 0.000 1.430 126 Y CB 0.651 39.117 38.460 0.009 0.000 1.303 126 Y HN 0.073 nan 8.280 nan 0.000 0.499 127 V N 6.193 126.201 119.914 0.158 0.000 2.387 127 V HA 0.042 4.162 4.120 0.000 0.000 0.260 127 V C 0.206 176.366 176.094 0.110 0.000 1.054 127 V CA -0.012 62.351 62.300 0.105 0.000 0.967 127 V CB -0.182 31.680 31.823 0.064 0.000 1.036 127 V HN 0.612 nan 8.190 nan 0.000 0.481 128 L N 3.989 125.268 121.223 0.094 0.000 2.760 128 L HA 0.781 5.121 4.340 0.000 0.000 0.213 128 L C 0.451 177.364 176.870 0.070 0.000 2.003 128 L CA -0.033 54.852 54.840 0.075 0.000 2.737 128 L CB 0.917 43.011 42.059 0.059 0.000 2.794 128 L HN 0.610 nan 8.230 nan 0.000 0.633 129 T N -2.042 112.558 114.554 0.078 0.000 3.003 129 T HA 0.271 4.621 4.350 0.000 0.000 0.354 129 T C -1.295 173.491 174.700 0.143 0.000 1.651 129 T CA -0.481 61.678 62.100 0.098 0.000 1.103 129 T CB 0.908 69.817 68.868 0.070 0.000 1.450 129 T HN 0.205 nan 8.240 nan 0.000 0.484 130 Y N 2.570 122.880 120.300 0.017 0.000 2.883 130 Y HA 0.774 5.324 4.550 0.000 0.000 0.483 130 Y C 0.412 176.328 175.900 0.026 0.000 1.442 130 Y CA -0.188 57.923 58.100 0.018 0.000 2.027 130 Y CB 0.385 38.856 38.460 0.019 0.000 1.757 130 Y HN 0.715 nan 8.280 nan 0.000 0.680 131 K N 0.529 120.621 120.400 -0.513 0.000 2.740 131 K HA 0.246 4.566 4.320 0.000 0.000 0.279 131 K C -3.224 173.164 176.600 -0.353 0.000 1.038 131 K CA -1.303 54.780 56.287 -0.340 0.000 0.887 131 K CB 1.789 34.109 32.500 -0.300 0.000 1.411 131 K HN 0.273 nan 8.250 nan 0.000 0.381 132 P HA 0.317 nan 4.420 nan 0.000 0.338 132 P C -0.458 177.082 177.300 0.399 0.000 1.273 132 P CA 0.152 63.320 63.100 0.113 0.000 0.778 132 P CB 0.242 31.944 31.700 0.003 0.000 1.452 133 H N -2.993 116.078 119.070 0.001 0.000 1.452 133 H HA -0.202 4.354 4.556 0.000 0.000 0.090 133 H C -1.598 173.749 175.328 0.032 0.000 1.871 133 H CA -0.612 55.445 56.048 0.016 0.000 1.901 133 H CB -3.306 26.466 29.762 0.017 0.000 2.257 133 H HN 0.222 nan 8.280 nan 0.000 0.961 134 P HA -0.040 nan 4.420 nan 0.000 0.255 134 P C -0.566 176.749 177.300 0.025 0.000 1.151 134 P CA 1.078 64.162 63.100 -0.025 0.000 0.767 134 P CB 0.216 31.853 31.700 -0.105 0.000 0.736 135 E N 1.318 121.549 120.200 0.052 0.000 2.373 135 E HA 0.326 4.676 4.350 0.000 0.000 0.263 135 E C -0.238 176.406 176.600 0.074 0.000 1.073 135 E CA -0.644 55.806 56.400 0.083 0.000 0.894 135 E CB 0.897 30.638 29.700 0.067 0.000 1.008 135 E HN 0.160 nan 8.360 nan 0.000 0.420 136 V N 3.142 123.120 119.914 0.107 0.000 2.385 136 V HA 0.288 4.408 4.120 0.000 0.000 0.277 136 V C -2.558 173.577 176.094 0.068 0.000 1.012 136 V CA -2.409 59.927 62.300 0.059 0.000 0.832 136 V CB 1.488 33.316 31.823 0.008 0.000 1.028 136 V HN 0.524 nan 8.190 nan 0.000 0.436 137 P HA 0.217 nan 4.420 nan 0.000 0.252 137 P C 0.064 177.393 177.300 0.048 0.000 1.694 137 P CA 0.101 63.235 63.100 0.057 0.000 1.163 137 P CB -0.268 31.460 31.700 0.046 0.000 1.934 138 I N 1.134 121.735 120.570 0.052 0.000 2.533 138 I HA 0.100 4.270 4.170 0.000 0.000 0.284 138 I C 1.193 177.343 176.117 0.055 0.000 1.109 138 I CA -0.060 61.264 61.300 0.041 0.000 1.412 138 I CB 0.057 38.074 38.000 0.027 0.000 1.396 138 I HN 0.231 nan 8.210 nan 0.000 0.543 139 Q N 5.235 125.067 119.800 0.053 0.000 2.259 139 Q HA 0.496 4.836 4.340 0.000 0.000 0.246 139 Q C -1.280 174.762 176.000 0.070 0.000 0.920 139 Q CA -0.872 54.969 55.803 0.063 0.000 0.895 139 Q CB 1.587 30.355 28.738 0.050 0.000 1.220 139 Q HN 0.586 nan 8.270 nan 0.000 0.439 140 L N 3.661 124.943 121.223 0.098 0.000 2.345 140 L HA 0.403 4.743 4.340 0.000 0.000 0.274 140 L C -1.530 175.399 176.870 0.098 0.000 0.999 140 L CA -0.144 54.759 54.840 0.104 0.000 0.849 140 L CB 1.259 43.400 42.059 0.137 0.000 1.220 140 L HN 0.502 nan 8.230 nan 0.000 0.422 141 K N 5.439 125.875 120.400 0.060 0.000 2.263 141 K HA 0.523 4.843 4.320 0.000 0.000 0.282 141 K C -0.838 175.788 176.600 0.043 0.000 1.089 141 K CA -0.575 55.734 56.287 0.035 0.000 0.907 141 K CB 1.121 33.635 32.500 0.024 0.000 1.148 141 K HN 0.498 nan 8.250 nan 0.000 0.470 142 V N 0.054 119.998 119.914 0.050 0.000 2.435 142 V HA 0.534 4.654 4.120 0.000 0.000 0.290 142 V C 0.177 176.288 176.094 0.028 0.000 1.030 142 V CA -0.691 61.642 62.300 0.055 0.000 0.881 142 V CB 1.287 33.168 31.823 0.097 0.000 0.983 142 V HN 0.693 nan 8.190 nan 0.000 0.445 143 S N 2.936 118.651 115.700 0.027 0.000 3.132 143 S HA 0.916 5.386 4.470 0.000 0.000 0.322 143 S C -0.798 173.815 174.600 0.021 0.000 1.124 143 S CA -0.187 58.023 58.200 0.016 0.000 0.906 143 S CB 1.991 65.198 63.200 0.013 0.000 1.349 143 S HN 0.896 nan 8.310 nan 0.000 0.686 144 V N 0.199 120.124 119.914 0.018 0.000 3.040 144 V HA 0.936 5.056 4.120 0.000 0.000 0.312 144 V C -1.104 175.005 176.094 0.025 0.000 1.115 144 V CA -0.715 61.598 62.300 0.022 0.000 0.998 144 V CB 1.169 33.001 31.823 0.014 0.000 1.042 144 V HN 0.970 nan 8.190 nan 0.000 0.433 145 V N 0.573 120.506 119.914 0.031 0.000 2.838 145 V HA 0.443 4.563 4.120 0.000 0.000 0.415 145 V C -0.271 175.843 176.094 0.033 0.000 0.682 145 V CA 0.183 62.500 62.300 0.029 0.000 1.944 145 V CB -0.502 31.334 31.823 0.021 0.000 2.451 145 V HN 2.283 nan 8.190 nan 0.000 0.482 146 A N 0.000 122.842 122.820 0.036 0.000 2.254 146 A HA 0.000 4.320 4.320 0.000 0.000 0.244 146 A CA 0.000 nan 52.037 nan 0.000 0.836 146 A CB 0.000 19.000 19.000 0.000 0.000 0.831 146 A HN 0.000 nan 8.150 nan 0.000 0.486