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 3jqj_1_F DATA FIRST_RESID 10 DATA SEQUENCE RPRMVDVTEK PETFRTATAE AFVELTEEAL SALEKGGVGK GDPLVVAQLA DATA SEQUENCE GILAAKKTAD LIPLCHPLPL TGVEVRVELL KAEKRVRIEA TVKTKAETGV DATA SEQUENCE EMEAMTACAV AALTVYDMLK AASKGLVISQ VRLLHKAGGK SGEWRRE 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.290 176.300 -0.017 0.000 0.893 10 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 10 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 11 P HA 0.230 nan 4.420 nan 0.000 0.267 11 P C -1.277 176.006 177.300 -0.029 0.000 1.200 11 P CA -0.124 62.960 63.100 -0.026 0.000 0.772 11 P CB 0.465 32.149 31.700 -0.027 0.000 0.855 12 R N 0.591 121.068 120.500 -0.037 0.000 2.687 12 R HA 0.469 4.809 4.340 -0.000 0.000 0.265 12 R C -1.280 174.979 176.300 -0.069 0.000 1.048 12 R CA -0.913 55.161 56.100 -0.043 0.000 0.884 12 R CB 0.818 31.103 30.300 -0.026 0.000 1.258 12 R HN 0.357 nan 8.270 nan 0.000 0.469 13 M N 3.593 123.134 119.600 -0.099 0.000 2.151 13 M HA 0.208 4.688 4.480 -0.000 0.000 0.349 13 M C -0.706 175.542 176.300 -0.086 0.000 1.284 13 M CA -0.761 54.416 55.300 -0.203 0.000 1.173 13 M CB 1.078 33.506 32.600 -0.288 0.000 1.469 13 M HN 0.549 nan 8.290 nan 0.000 0.439 14 V N 4.564 124.482 119.914 0.007 0.000 2.678 14 V HA -0.141 3.979 4.120 -0.000 0.000 0.304 14 V C 0.516 176.733 176.094 0.205 0.000 1.086 14 V CA 0.557 62.922 62.300 0.109 0.000 1.246 14 V CB -0.195 31.705 31.823 0.128 0.000 0.861 14 V HN 0.736 nan 8.190 nan 0.000 0.491 15 D N 4.668 125.130 120.400 0.104 0.000 2.346 15 D HA 0.145 4.784 4.640 -0.000 0.000 0.260 15 D C 0.557 176.894 176.300 0.062 0.000 1.252 15 D CA 0.018 54.072 54.000 0.089 0.000 0.895 15 D CB 1.187 42.013 40.800 0.042 0.000 1.097 15 D HN 0.438 nan 8.370 nan 0.000 0.489 16 V N 1.162 121.106 119.914 0.050 0.000 3.159 16 V HA 0.151 4.271 4.120 -0.000 0.000 0.333 16 V C 1.523 177.602 176.094 -0.024 0.000 1.424 16 V CA -0.128 62.152 62.300 -0.033 0.000 1.125 16 V CB -0.107 31.617 31.823 -0.165 0.000 1.075 16 V HN 0.400 nan 8.190 nan 0.000 0.482 17 T N 1.409 115.967 114.554 0.006 0.000 2.699 17 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 17 T C 1.328 176.026 174.700 -0.003 0.000 1.036 17 T CA 2.434 64.537 62.100 0.006 0.000 1.147 17 T CB -0.232 68.645 68.868 0.014 0.000 0.862 17 T HN 0.736 nan 8.240 nan 0.000 0.446 18 E N 0.639 120.836 120.200 -0.004 0.000 2.403 18 E HA 0.121 4.471 4.350 -0.000 0.000 0.188 18 E C 0.066 176.659 176.600 -0.011 0.000 1.056 18 E CA 0.035 56.432 56.400 -0.006 0.000 0.892 18 E CB 0.258 29.956 29.700 -0.002 0.000 1.049 18 E HN 0.441 nan 8.360 nan 0.000 0.465 19 K N 2.476 122.863 120.400 -0.021 0.000 2.130 19 K HA 0.263 4.583 4.320 -0.000 0.000 0.268 19 K C -2.287 174.299 176.600 -0.022 0.000 0.983 19 K CA -1.892 54.379 56.287 -0.026 0.000 0.893 19 K CB 0.992 33.465 32.500 -0.046 0.000 1.066 19 K HN -0.057 nan 8.250 nan 0.000 0.450 20 P HA 0.060 nan 4.420 nan 0.000 0.274 20 P C -0.928 176.367 177.300 -0.009 0.000 1.231 20 P CA -0.169 62.926 63.100 -0.008 0.000 0.790 20 P CB 0.732 32.431 31.700 -0.001 0.000 0.951 21 E N 0.768 120.968 120.200 -0.000 0.000 2.259 21 E HA 0.326 4.676 4.350 -0.000 0.000 0.281 21 E C 0.112 176.725 176.600 0.023 0.000 1.037 21 E CA 0.003 56.406 56.400 0.005 0.000 0.854 21 E CB 0.736 30.443 29.700 0.012 0.000 1.051 21 E HN 0.524 nan 8.360 nan 0.000 0.409 22 T N -0.229 114.342 114.554 0.028 0.000 2.868 22 T HA 0.326 4.676 4.350 -0.000 0.000 0.306 22 T C -0.550 174.211 174.700 0.100 0.000 1.224 22 T CA -0.927 61.213 62.100 0.066 0.000 1.012 22 T CB 0.659 69.555 68.868 0.047 0.000 1.221 22 T HN 0.288 nan 8.240 nan 0.000 0.499 23 F N 2.160 122.112 119.950 0.003 0.000 2.578 23 F HA 0.540 5.066 4.527 -0.000 0.000 0.376 23 F C 0.405 176.212 175.800 0.011 0.000 1.085 23 F CA -0.188 57.818 58.000 0.009 0.000 1.260 23 F CB 0.177 39.186 39.000 0.015 0.000 1.095 23 F HN 0.619 nan 8.300 nan 0.000 0.573 24 R N 3.546 123.632 120.500 -0.690 0.000 2.673 24 R HA 0.561 4.901 4.340 -0.000 0.000 0.281 24 R C -1.080 174.786 176.300 -0.723 0.000 0.991 24 R CA -1.028 54.702 56.100 -0.615 0.000 0.896 24 R CB 2.256 32.394 30.300 -0.269 0.000 1.201 24 R HN 0.727 nan 8.270 nan 0.000 0.457 25 T N 0.241 114.490 114.554 -0.509 0.000 2.894 25 T HA 0.817 5.167 4.350 -0.000 0.000 0.309 25 T C -1.864 172.782 174.700 -0.091 0.000 1.208 25 T CA -0.465 61.477 62.100 -0.263 0.000 1.016 25 T CB 1.747 70.508 68.868 -0.178 0.000 1.192 25 T HN 0.692 nan 8.240 nan 0.000 0.491 26 A N 2.057 124.875 122.820 -0.003 0.000 2.547 26 A HA 0.756 5.075 4.320 -0.000 0.000 0.297 26 A C -0.770 176.868 177.584 0.089 0.000 1.056 26 A CA -0.635 51.426 52.037 0.041 0.000 0.688 26 A CB 1.948 20.937 19.000 -0.017 0.000 1.282 26 A HN 0.734 nan 8.150 nan 0.000 0.400 27 T N 0.995 115.635 114.554 0.142 0.000 2.881 27 T HA 0.770 5.120 4.350 -0.000 0.000 0.290 27 T C -0.175 174.592 174.700 0.111 0.000 1.000 27 T CA 0.294 62.465 62.100 0.118 0.000 0.978 27 T CB 1.567 70.517 68.868 0.136 0.000 0.997 27 T HN 1.649 nan 8.240 nan 0.000 0.443 28 A N 2.891 125.748 122.820 0.063 0.000 2.486 28 A HA 0.994 5.314 4.320 -0.000 0.000 0.289 28 A C -1.053 176.537 177.584 0.010 0.000 1.176 28 A CA -0.938 51.130 52.037 0.053 0.000 0.757 28 A CB 1.617 20.636 19.000 0.031 0.000 1.337 28 A HN 0.884 nan 8.150 nan 0.000 0.423 29 E N -0.949 119.248 120.200 -0.005 0.000 2.433 29 E HA 0.773 5.123 4.350 -0.000 0.000 0.278 29 E C -0.878 175.651 176.600 -0.117 0.000 0.976 29 E CA -0.835 55.503 56.400 -0.103 0.000 0.793 29 E CB 2.000 31.621 29.700 -0.131 0.000 1.311 29 E HN 1.511 nan 8.360 nan 0.000 0.460 30 A N 1.082 123.735 122.820 -0.280 0.000 2.606 30 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 30 A C -1.882 175.452 177.584 -0.416 0.000 1.082 30 A CA -0.782 51.151 52.037 -0.172 0.000 0.685 30 A CB 1.062 20.023 19.000 -0.066 0.000 1.284 30 A HN 0.454 nan 8.150 nan 0.000 0.408 31 F N -0.139 119.825 119.950 0.024 0.000 2.588 31 F HA 0.655 5.181 4.527 -0.000 0.000 0.314 31 F C -0.174 175.644 175.800 0.030 0.000 1.069 31 F CA -0.752 57.264 58.000 0.026 0.000 0.931 31 F CB 2.640 41.654 39.000 0.024 0.000 1.260 31 F HN 0.311 nan 8.300 nan 0.000 0.465 32 V N 1.577 121.624 119.914 0.222 0.000 2.443 32 V HA 0.336 4.456 4.120 -0.000 0.000 0.293 32 V C -0.660 175.521 176.094 0.145 0.000 1.021 32 V CA -0.831 61.562 62.300 0.154 0.000 0.848 32 V CB 1.464 33.358 31.823 0.119 0.000 0.998 32 V HN 0.593 nan 8.190 nan 0.000 0.424 33 E N 4.100 124.372 120.200 0.120 0.000 2.257 33 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 33 E C -0.763 175.885 176.600 0.080 0.000 1.049 33 E CA 0.206 56.658 56.400 0.087 0.000 0.876 33 E CB 0.653 30.391 29.700 0.064 0.000 1.035 33 E HN 0.519 nan 8.360 nan 0.000 0.419 34 L N 3.084 124.346 121.223 0.064 0.000 2.334 34 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 34 L C 0.703 177.594 176.870 0.036 0.000 1.036 34 L CA -0.889 53.981 54.840 0.050 0.000 0.807 34 L CB 1.571 43.656 42.059 0.043 0.000 1.231 34 L HN 0.577 nan 8.230 nan 0.000 0.438 35 T N -2.726 111.845 114.554 0.028 0.000 2.862 35 T HA 0.158 4.508 4.350 -0.000 0.000 0.276 35 T C 0.775 175.483 174.700 0.014 0.000 0.974 35 T CA -0.578 61.535 62.100 0.020 0.000 0.966 35 T CB 1.725 70.603 68.868 0.017 0.000 1.072 35 T HN 0.591 nan 8.240 nan 0.000 0.538 36 E N 0.442 120.648 120.200 0.010 0.000 2.077 36 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 36 E C 1.865 178.467 176.600 0.004 0.000 0.989 36 E CA 1.566 57.971 56.400 0.008 0.000 0.800 36 E CB -0.442 29.261 29.700 0.006 0.000 0.746 36 E HN 0.777 nan 8.360 nan 0.000 0.452 37 E N -0.029 120.172 120.200 0.002 0.000 2.106 37 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 37 E C 1.921 178.517 176.600 -0.007 0.000 0.984 37 E CA 1.317 57.715 56.400 -0.004 0.000 0.806 37 E CB -0.410 29.287 29.700 -0.006 0.000 0.750 37 E HN 0.377 nan 8.360 nan 0.000 0.458 38 A N 0.608 123.424 122.820 -0.007 0.000 1.930 38 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 38 A C 2.111 179.693 177.584 -0.004 0.000 1.175 38 A CA 1.062 53.092 52.037 -0.012 0.000 0.627 38 A CB -0.519 18.476 19.000 -0.009 0.000 0.815 38 A HN 0.262 nan 8.150 nan 0.000 0.443 39 L N -0.150 121.075 121.223 0.004 0.000 2.027 39 L HA -0.080 4.259 4.340 -0.000 0.000 0.206 39 L C 2.582 179.454 176.870 0.003 0.000 1.074 39 L CA 2.571 57.416 54.840 0.008 0.000 0.745 39 L CB -0.933 41.133 42.059 0.012 0.000 0.898 39 L HN 0.357 nan 8.230 nan 0.000 0.433 40 S N -0.573 115.128 115.700 0.001 0.000 2.359 40 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 40 S C 2.187 176.785 174.600 -0.003 0.000 1.039 40 S CA 1.624 59.824 58.200 -0.001 0.000 1.042 40 S CB -0.628 62.571 63.200 -0.002 0.000 0.915 40 S HN 0.668 nan 8.310 nan 0.000 0.439 41 A N 1.372 124.188 122.820 -0.007 0.000 1.883 41 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 41 A C 2.217 179.795 177.584 -0.009 0.000 1.186 41 A CA 1.811 53.842 52.037 -0.011 0.000 0.624 41 A CB -1.043 17.946 19.000 -0.018 0.000 0.822 41 A HN 0.597 nan 8.150 nan 0.000 0.444 42 L N 0.356 121.575 121.223 -0.006 0.000 2.042 42 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 42 L C 2.162 179.032 176.870 -0.000 0.000 1.076 42 L CA 2.511 57.349 54.840 -0.003 0.000 0.749 42 L CB -0.719 41.341 42.059 0.002 0.000 0.893 42 L HN 0.550 nan 8.230 nan 0.000 0.432 43 E N -0.657 119.544 120.200 0.001 0.000 2.265 43 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 43 E C 1.552 178.152 176.600 0.000 0.000 0.996 43 E CA 0.923 57.325 56.400 0.002 0.000 0.832 43 E CB -0.092 29.610 29.700 0.003 0.000 0.756 43 E HN 0.511 nan 8.360 nan 0.000 0.491 44 K N -0.576 119.823 120.400 -0.002 0.000 2.417 44 K HA 0.105 4.425 4.320 -0.000 0.000 0.196 44 K C 0.756 177.354 176.600 -0.003 0.000 1.023 44 K CA 0.420 56.706 56.287 -0.003 0.000 1.122 44 K CB 1.011 33.509 32.500 -0.004 0.000 0.850 44 K HN 0.221 nan 8.250 nan 0.000 0.521 45 G N 0.414 109.212 108.800 -0.003 0.000 2.179 45 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.220 45 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.220 45 G C 0.395 175.291 174.900 -0.007 0.000 0.990 45 G CA -0.244 44.853 45.100 -0.004 0.000 0.646 45 G HN 0.674 nan 8.290 nan 0.000 0.517 46 G N -2.086 106.708 108.800 -0.009 0.000 2.396 46 G HA2 0.265 4.225 3.960 -0.000 0.000 0.254 46 G HA3 0.265 4.225 3.960 -0.000 0.000 0.254 46 G C 0.758 175.648 174.900 -0.017 0.000 1.248 46 G CA 1.210 46.302 45.100 -0.014 0.000 1.033 46 G HN 1.765 nan 8.290 nan 0.000 0.502 47 V N -2.458 117.442 119.914 -0.023 0.000 3.542 47 V HA 0.640 4.760 4.120 -0.000 0.000 0.296 47 V C 1.661 177.744 176.094 -0.019 0.000 1.364 47 V CA 1.560 63.845 62.300 -0.025 0.000 1.118 47 V CB -0.098 31.704 31.823 -0.036 0.000 0.972 47 V HN 2.993 nan 8.190 nan 0.000 0.430 48 G N 0.886 109.676 108.800 -0.016 0.000 2.229 48 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.189 48 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.189 48 G C 0.638 175.532 174.900 -0.011 0.000 1.000 48 G CA 0.193 45.286 45.100 -0.012 0.000 0.663 48 G HN 0.480 nan 8.290 nan 0.000 0.493 49 K N 0.495 120.888 120.400 -0.013 0.000 2.393 49 K HA 0.491 4.810 4.320 -0.000 0.000 0.193 49 K C 1.212 177.807 176.600 -0.008 0.000 1.026 49 K CA 0.697 56.977 56.287 -0.011 0.000 1.064 49 K CB 0.685 33.176 32.500 -0.014 0.000 0.833 49 K HN 1.281 nan 8.250 nan 0.000 0.521 50 G N 1.317 110.112 108.800 -0.008 0.000 2.353 50 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.615 50 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.615 50 G C -1.811 173.086 174.900 -0.005 0.000 1.280 50 G CA -0.955 44.142 45.100 -0.005 0.000 1.000 50 G HN 0.110 nan 8.290 nan 0.000 0.516 51 D N 0.861 121.259 120.400 -0.003 0.000 2.363 51 D HA 0.297 4.937 4.640 -0.000 0.000 0.263 51 D C -0.751 175.548 176.300 -0.001 0.000 1.258 51 D CA -1.199 52.799 54.000 -0.002 0.000 0.907 51 D CB 1.369 42.169 40.800 -0.000 0.000 1.107 51 D HN -0.009 nan 8.370 nan 0.000 0.495 52 P HA -0.139 nan 4.420 nan 0.000 0.215 52 P C 1.673 178.976 177.300 0.004 0.000 1.157 52 P CA 1.007 64.107 63.100 -0.000 0.000 0.874 52 P CB 0.224 31.922 31.700 -0.003 0.000 0.790 53 L N -1.542 119.684 121.223 0.004 0.000 2.093 53 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 53 L C 2.360 179.231 176.870 0.002 0.000 1.085 53 L CA 1.208 56.050 54.840 0.004 0.000 0.755 53 L CB -1.208 40.854 42.059 0.004 0.000 0.904 53 L HN -0.122 nan 8.230 nan 0.000 0.435 54 V N -0.399 119.516 119.914 0.002 0.000 2.307 54 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 54 V C 2.462 178.558 176.094 0.003 0.000 1.045 54 V CA 1.445 63.746 62.300 0.002 0.000 1.024 54 V CB -0.198 31.626 31.823 0.001 0.000 0.651 54 V HN 0.197 nan 8.190 nan 0.000 0.449 55 V N 0.331 120.247 119.914 0.003 0.000 2.427 55 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 55 V C 2.664 178.762 176.094 0.007 0.000 1.051 55 V CA 1.801 64.104 62.300 0.005 0.000 1.048 55 V CB -1.088 30.738 31.823 0.005 0.000 0.666 55 V HN 0.543 nan 8.190 nan 0.000 0.456 56 A N -0.732 122.093 122.820 0.008 0.000 1.930 56 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 56 A C 2.265 179.850 177.584 0.003 0.000 1.175 56 A CA 1.726 53.769 52.037 0.009 0.000 0.627 56 A CB -0.490 18.517 19.000 0.011 0.000 0.815 56 A HN 0.489 nan 8.150 nan 0.000 0.443 57 Q N -0.150 119.650 119.800 0.000 0.000 2.084 57 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 57 Q C 2.045 178.044 176.000 -0.000 0.000 0.978 57 Q CA 1.480 57.281 55.803 -0.003 0.000 0.844 57 Q CB -0.235 28.501 28.738 -0.003 0.000 0.898 57 Q HN 0.691 nan 8.270 nan 0.000 0.426 58 L N 0.118 121.342 121.223 0.002 0.000 2.093 58 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 58 L C 2.533 179.406 176.870 0.004 0.000 1.085 58 L CA 0.924 55.766 54.840 0.003 0.000 0.755 58 L CB -0.516 41.545 42.059 0.004 0.000 0.904 58 L HN 0.185 nan 8.230 nan 0.000 0.435 59 A N 0.108 122.931 122.820 0.005 0.000 1.978 59 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 59 A C 2.347 179.934 177.584 0.004 0.000 1.170 59 A CA 1.717 53.758 52.037 0.006 0.000 0.636 59 A CB -1.136 17.870 19.000 0.010 0.000 0.810 59 A HN 0.460 nan 8.150 nan 0.000 0.448 60 G N -0.015 108.786 108.800 0.001 0.000 2.402 60 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 60 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 60 G C 1.519 176.419 174.900 -0.000 0.000 1.162 60 G CA 1.086 46.184 45.100 -0.002 0.000 0.777 60 G HN 0.484 nan 8.290 nan 0.000 0.539 61 I N 0.351 120.922 120.570 0.001 0.000 2.252 61 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 61 I C 2.691 178.811 176.117 0.004 0.000 1.102 61 I CA 0.628 61.930 61.300 0.003 0.000 1.385 61 I CB -0.208 37.794 38.000 0.005 0.000 1.064 61 I HN 0.121 nan 8.210 nan 0.000 0.414 62 L N 0.549 121.774 121.223 0.004 0.000 2.046 62 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 62 L C 2.849 179.721 176.870 0.003 0.000 1.077 62 L CA 1.366 56.209 54.840 0.004 0.000 0.747 62 L CB -0.760 41.302 42.059 0.005 0.000 0.896 62 L HN 0.245 nan 8.230 nan 0.000 0.432 63 A N 0.049 122.870 122.820 0.002 0.000 1.902 63 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 63 A C 2.571 180.155 177.584 0.000 0.000 1.181 63 A CA 1.644 53.681 52.037 0.001 0.000 0.623 63 A CB -0.717 18.283 19.000 -0.000 0.000 0.818 63 A HN 0.394 nan 8.150 nan 0.000 0.443 64 A N -0.054 122.767 122.820 0.001 0.000 1.917 64 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 64 A C 2.105 179.691 177.584 0.003 0.000 1.182 64 A CA 1.949 53.987 52.037 0.001 0.000 0.633 64 A CB -0.462 18.539 19.000 0.003 0.000 0.819 64 A HN 0.548 nan 8.150 nan 0.000 0.448 65 K N -0.541 119.861 120.400 0.004 0.000 2.217 65 K HA -0.049 4.271 4.320 -0.000 0.000 0.202 65 K C 1.338 177.940 176.600 0.004 0.000 1.051 65 K CA 1.224 57.515 56.287 0.005 0.000 0.952 65 K CB -0.064 32.440 32.500 0.006 0.000 0.736 65 K HN 0.417 nan 8.250 nan 0.000 0.453 66 K N 0.156 120.557 120.400 0.002 0.000 2.417 66 K HA 0.068 4.388 4.320 -0.000 0.000 0.196 66 K C 1.397 177.996 176.600 -0.002 0.000 1.023 66 K CA 0.207 56.494 56.287 0.000 0.000 1.122 66 K CB 0.459 32.959 32.500 0.000 0.000 0.850 66 K HN 0.020 nan 8.250 nan 0.000 0.521 67 T N 1.497 116.051 114.554 -0.001 0.000 2.635 67 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 67 T C 2.045 176.742 174.700 -0.005 0.000 1.040 67 T CA 1.766 63.864 62.100 -0.004 0.000 1.156 67 T CB -0.206 68.661 68.868 -0.002 0.000 0.863 67 T HN 0.362 nan 8.240 nan 0.000 0.430 68 A N 1.074 123.893 122.820 -0.002 0.000 2.070 68 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 68 A C 2.030 179.605 177.584 -0.014 0.000 1.159 68 A CA 1.955 53.988 52.037 -0.006 0.000 0.656 68 A CB -0.636 18.365 19.000 0.002 0.000 0.800 68 A HN 0.529 nan 8.150 nan 0.000 0.453 69 D N -0.967 119.427 120.400 -0.010 0.000 2.289 69 D HA 0.040 4.680 4.640 -0.000 0.000 0.207 69 D C 1.713 178.005 176.300 -0.014 0.000 0.966 69 D CA 0.633 54.626 54.000 -0.012 0.000 0.868 69 D CB -0.009 40.786 40.800 -0.007 0.000 0.943 69 D HN 0.437 nan 8.370 nan 0.000 0.514 70 L N -0.138 121.078 121.223 -0.013 0.000 2.253 70 L HA 0.160 4.500 4.340 -0.000 0.000 0.205 70 L C 0.300 177.160 176.870 -0.018 0.000 1.078 70 L CA 0.151 54.983 54.840 -0.014 0.000 0.805 70 L CB 0.252 42.304 42.059 -0.011 0.000 0.963 70 L HN 0.014 nan 8.230 nan 0.000 0.459 71 I N 0.831 121.389 120.570 -0.020 0.000 2.291 71 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 71 I C -1.418 174.679 176.117 -0.033 0.000 1.050 71 I CA -2.356 58.929 61.300 -0.024 0.000 1.245 71 I CB 0.439 38.426 38.000 -0.021 0.000 1.405 71 I HN -0.198 nan 8.210 nan 0.000 0.478 72 P HA -0.181 nan 4.420 nan 0.000 0.216 72 P C 1.370 178.630 177.300 -0.067 0.000 1.167 72 P CA 1.687 64.760 63.100 -0.045 0.000 0.914 72 P CB 0.257 31.934 31.700 -0.038 0.000 0.793 73 L N -2.325 118.854 121.223 -0.073 0.000 2.629 73 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 73 L C 1.002 177.775 176.870 -0.163 0.000 1.151 73 L CA -0.562 54.208 54.840 -0.117 0.000 0.924 73 L CB -0.583 41.423 42.059 -0.088 0.000 1.137 73 L HN 0.069 nan 8.230 nan 0.000 0.457 74 C N 0.690 119.930 119.300 -0.101 0.000 2.601 74 C HA 0.219 4.678 4.460 -0.000 0.000 0.409 74 C C 0.708 175.643 174.990 -0.091 0.000 1.293 74 C CA -0.353 58.637 59.018 -0.047 0.000 2.101 74 C CB -0.264 27.470 27.740 -0.009 0.000 2.639 74 C HN 0.381 nan 8.230 nan 0.000 0.592 75 H N 5.079 124.136 119.070 -0.022 0.000 2.580 75 H HA 0.382 4.938 4.556 -0.000 0.000 0.322 75 H C -1.898 173.420 175.328 -0.016 0.000 1.082 75 H CA -1.015 55.022 56.048 -0.018 0.000 1.383 75 H CB 0.384 30.134 29.762 -0.019 0.000 1.450 75 H HN 0.595 nan 8.280 nan 0.000 0.505 76 P HA 0.133 nan 4.420 nan 0.000 0.281 76 P C -1.251 176.083 177.300 0.056 0.000 1.252 76 P CA -0.455 62.675 63.100 0.051 0.000 0.778 76 P CB 0.823 32.539 31.700 0.028 0.000 0.895 77 L N 2.031 123.276 121.223 0.038 0.000 2.424 77 L HA 0.769 5.109 4.340 -0.000 0.000 0.258 77 L C -2.814 174.066 176.870 0.018 0.000 0.995 77 L CA -2.361 52.495 54.840 0.026 0.000 0.821 77 L CB 0.741 42.809 42.059 0.016 0.000 1.383 77 L HN 0.129 nan 8.230 nan 0.000 0.410 78 P HA 0.345 nan 4.420 nan 0.000 0.280 78 P C -0.942 176.370 177.300 0.020 0.000 1.300 78 P CA -0.063 63.047 63.100 0.018 0.000 0.785 78 P CB 0.814 32.525 31.700 0.018 0.000 0.874 79 L N 3.231 124.466 121.223 0.019 0.000 2.349 79 L HA 0.219 4.558 4.340 -0.000 0.000 0.275 79 L C 1.814 178.703 176.870 0.032 0.000 1.115 79 L CA -0.138 54.715 54.840 0.022 0.000 0.820 79 L CB 0.794 42.864 42.059 0.018 0.000 1.135 79 L HN 0.440 nan 8.230 nan 0.000 0.445 80 T N -2.231 112.351 114.554 0.046 0.000 3.001 80 T HA 0.330 4.679 4.350 -0.000 0.000 0.251 80 T C 0.554 175.289 174.700 0.057 0.000 1.040 80 T CA 0.174 62.307 62.100 0.056 0.000 0.985 80 T CB 0.538 69.454 68.868 0.081 0.000 1.011 80 T HN 0.712 nan 8.240 nan 0.000 0.509 81 G N 0.180 109.014 108.800 0.057 0.000 2.755 81 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 81 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 81 G C -2.042 172.883 174.900 0.042 0.000 1.441 81 G CA -0.572 44.560 45.100 0.053 0.000 0.964 81 G HN 0.273 nan 8.290 nan 0.000 0.540 82 V N 1.716 121.650 119.914 0.032 0.000 2.655 82 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 82 V C -1.144 174.962 176.094 0.020 0.000 1.082 82 V CA -0.914 61.401 62.300 0.024 0.000 0.899 82 V CB 1.894 33.727 31.823 0.017 0.000 1.014 82 V HN 0.749 nan 8.190 nan 0.000 0.429 83 E N 3.107 123.318 120.200 0.019 0.000 2.248 83 E HA 0.764 5.114 4.350 -0.000 0.000 0.267 83 E C -1.482 175.121 176.600 0.006 0.000 0.877 83 E CA -0.536 55.872 56.400 0.013 0.000 0.759 83 E CB 3.053 32.762 29.700 0.016 0.000 1.182 83 E HN 0.403 nan 8.360 nan 0.000 0.418 84 V N 2.394 122.308 119.914 0.000 0.000 2.733 84 V HA 0.490 4.610 4.120 -0.000 0.000 0.306 84 V C -0.428 175.659 176.094 -0.012 0.000 1.084 84 V CA -0.852 61.443 62.300 -0.008 0.000 0.905 84 V CB 2.489 34.307 31.823 -0.008 0.000 1.010 84 V HN 0.534 nan 8.190 nan 0.000 0.424 85 R N 2.935 123.422 120.500 -0.022 0.000 2.561 85 R HA 0.828 5.168 4.340 -0.000 0.000 0.297 85 R C -2.016 174.263 176.300 -0.035 0.000 0.969 85 R CA -0.389 55.698 56.100 -0.023 0.000 0.879 85 R CB 2.140 32.428 30.300 -0.020 0.000 1.178 85 R HN 0.522 nan 8.270 nan 0.000 0.445 86 V N 5.010 124.908 119.914 -0.026 0.000 2.376 86 V HA 0.351 4.471 4.120 -0.000 0.000 0.287 86 V C -0.767 175.317 176.094 -0.016 0.000 1.015 86 V CA -0.651 61.631 62.300 -0.029 0.000 0.834 86 V CB 1.338 33.150 31.823 -0.018 0.000 1.001 86 V HN 0.901 nan 8.190 nan 0.000 0.428 87 E N 5.040 125.229 120.200 -0.017 0.000 2.266 87 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 87 E C -1.196 175.415 176.600 0.018 0.000 0.879 87 E CA -0.923 55.478 56.400 0.002 0.000 0.762 87 E CB 3.031 32.733 29.700 0.005 0.000 1.199 87 E HN 0.488 nan 8.360 nan 0.000 0.422 88 L N 3.967 125.204 121.223 0.024 0.000 2.265 88 L HA 0.318 4.657 4.340 -0.000 0.000 0.288 88 L C -0.956 175.940 176.870 0.043 0.000 1.058 88 L CA -0.767 54.094 54.840 0.035 0.000 0.809 88 L CB 0.507 42.582 42.059 0.026 0.000 1.179 88 L HN 0.661 nan 8.230 nan 0.000 0.429 89 L N 6.335 127.595 121.223 0.062 0.000 2.417 89 L HA 0.217 4.557 4.340 -0.000 0.000 0.258 89 L C 1.180 178.079 176.870 0.049 0.000 1.088 89 L CA -0.299 54.579 54.840 0.062 0.000 0.975 89 L CB 0.950 43.066 42.059 0.094 0.000 1.341 89 L HN 0.735 nan 8.230 nan 0.000 0.431 90 K N 2.253 122.674 120.400 0.035 0.000 2.000 90 K HA -0.271 4.049 4.320 -0.000 0.000 0.218 90 K C 2.038 178.652 176.600 0.023 0.000 1.053 90 K CA 2.240 58.543 56.287 0.027 0.000 0.946 90 K CB 0.043 32.555 32.500 0.020 0.000 0.723 90 K HN 0.684 nan 8.250 nan 0.000 0.446 91 A N 1.000 123.832 122.820 0.020 0.000 1.908 91 A HA -0.222 4.097 4.320 -0.000 0.000 0.218 91 A C 1.777 179.370 177.584 0.015 0.000 1.181 91 A CA 2.007 54.053 52.037 0.015 0.000 0.627 91 A CB -0.533 18.474 19.000 0.013 0.000 0.818 91 A HN 0.538 nan 8.150 nan 0.000 0.445 92 E N -0.608 119.604 120.200 0.020 0.000 2.427 92 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 92 E C -0.341 176.273 176.600 0.022 0.000 1.028 92 E CA 0.330 56.739 56.400 0.016 0.000 0.864 92 E CB -0.115 29.598 29.700 0.020 0.000 0.813 92 E HN 0.563 nan 8.360 nan 0.000 0.514 93 K N 0.469 120.887 120.400 0.030 0.000 3.244 93 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 93 K C -0.284 176.347 176.600 0.051 0.000 1.016 93 K CA 0.358 56.665 56.287 0.034 0.000 0.754 93 K CB -1.195 31.320 32.500 0.024 0.000 1.326 93 K HN 0.073 nan 8.250 nan 0.000 0.465 94 R N 0.132 120.675 120.500 0.072 0.000 2.668 94 R HA 0.473 4.812 4.340 -0.000 0.000 0.272 94 R C -1.324 175.058 176.300 0.135 0.000 1.019 94 R CA -0.807 55.363 56.100 0.117 0.000 0.894 94 R CB 2.044 32.425 30.300 0.135 0.000 1.228 94 R HN 0.013 nan 8.270 nan 0.000 0.460 95 V N 4.025 124.025 119.914 0.144 0.000 2.370 95 V HA 0.455 4.575 4.120 -0.000 0.000 0.283 95 V C -0.089 176.050 176.094 0.075 0.000 1.023 95 V CA -0.610 61.745 62.300 0.092 0.000 0.857 95 V CB 1.417 33.274 31.823 0.057 0.000 0.985 95 V HN 0.632 nan 8.190 nan 0.000 0.443 96 R N 5.084 125.584 120.500 0.001 0.000 2.346 96 R HA 0.703 5.043 4.340 -0.000 0.000 0.311 96 R C -1.261 174.894 176.300 -0.242 0.000 0.983 96 R CA -0.517 55.430 56.100 -0.255 0.000 0.880 96 R CB 1.047 31.254 30.300 -0.155 0.000 1.100 96 R HN 0.685 nan 8.270 nan 0.000 0.453 97 I N 2.990 123.350 120.570 -0.349 0.000 2.433 97 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 97 I C -0.594 175.399 176.117 -0.205 0.000 1.001 97 I CA -0.673 60.505 61.300 -0.203 0.000 1.119 97 I CB 2.110 40.024 38.000 -0.143 0.000 1.289 97 I HN 0.647 nan 8.210 nan 0.000 0.438 98 E N 5.197 125.325 120.200 -0.120 0.000 2.266 98 E HA 0.851 5.201 4.350 -0.000 0.000 0.268 98 E C -1.640 174.935 176.600 -0.042 0.000 0.879 98 E CA -0.695 55.656 56.400 -0.081 0.000 0.762 98 E CB 2.109 31.773 29.700 -0.061 0.000 1.199 98 E HN 0.687 nan 8.360 nan 0.000 0.422 99 A N 2.769 125.576 122.820 -0.022 0.000 2.459 99 A HA 0.653 4.973 4.320 -0.000 0.000 0.296 99 A C -1.119 176.473 177.584 0.014 0.000 1.039 99 A CA -0.684 51.350 52.037 -0.005 0.000 0.698 99 A CB 2.053 21.048 19.000 -0.009 0.000 1.261 99 A HN 0.498 nan 8.150 nan 0.000 0.405 100 T N 1.739 116.305 114.554 0.020 0.000 2.812 100 T HA 0.599 4.949 4.350 -0.000 0.000 0.282 100 T C -0.646 174.072 174.700 0.031 0.000 0.990 100 T CA -0.330 61.791 62.100 0.036 0.000 0.960 100 T CB 1.310 70.204 68.868 0.044 0.000 0.948 100 T HN 0.611 nan 8.240 nan 0.000 0.438 101 V N 3.853 123.783 119.914 0.026 0.000 2.715 101 V HA 0.633 4.752 4.120 -0.000 0.000 0.310 101 V C -0.269 175.830 176.094 0.008 0.000 1.054 101 V CA -0.932 61.378 62.300 0.017 0.000 0.928 101 V CB 2.127 33.952 31.823 0.002 0.000 1.007 101 V HN 0.740 nan 8.190 nan 0.000 0.437 102 K N 1.255 121.670 120.400 0.025 0.000 2.435 102 K HA 0.854 5.173 4.320 -0.000 0.000 0.251 102 K C -0.844 175.776 176.600 0.033 0.000 0.954 102 K CA -0.645 55.658 56.287 0.027 0.000 0.820 102 K CB 2.462 35.062 32.500 0.167 0.000 1.292 102 K HN 0.775 nan 8.250 nan 0.000 0.436 103 T N 0.198 114.761 114.554 0.015 0.000 2.700 103 T HA 0.308 4.658 4.350 -0.000 0.000 0.307 103 T C -1.994 172.745 174.700 0.066 0.000 1.580 103 T CA -0.798 61.325 62.100 0.040 0.000 0.992 103 T CB 1.204 70.069 68.868 -0.004 0.000 1.577 103 T HN 0.464 nan 8.240 nan 0.000 0.496 104 K N 1.366 121.807 120.400 0.069 0.000 2.616 104 K HA 0.752 5.071 4.320 -0.000 0.000 0.241 104 K C -0.886 175.730 176.600 0.028 0.000 0.961 104 K CA -0.620 55.714 56.287 0.079 0.000 0.942 104 K CB 1.424 33.985 32.500 0.101 0.000 1.153 104 K HN 0.758 nan 8.250 nan 0.000 0.452 105 A N 2.006 124.825 122.820 -0.002 0.000 2.515 105 A HA 0.378 4.698 4.320 -0.000 0.000 0.299 105 A C -0.465 177.090 177.584 -0.048 0.000 1.179 105 A CA -0.646 51.377 52.037 -0.024 0.000 0.656 105 A CB 0.748 19.727 19.000 -0.035 0.000 1.306 105 A HN 0.522 nan 8.150 nan 0.000 0.459 106 E N 0.084 120.240 120.200 -0.073 0.000 2.442 106 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 106 E C 0.443 176.955 176.600 -0.147 0.000 1.030 106 E CA 1.191 57.532 56.400 -0.098 0.000 0.869 106 E CB 0.234 29.872 29.700 -0.102 0.000 0.857 106 E HN 0.730 nan 8.360 nan 0.000 0.505 107 T N -2.922 111.532 114.554 -0.168 0.000 2.896 107 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 107 T C 0.544 175.168 174.700 -0.127 0.000 1.108 107 T CA -0.731 61.257 62.100 -0.186 0.000 1.004 107 T CB 1.751 70.432 68.868 -0.312 0.000 1.159 107 T HN 0.006 nan 8.240 nan 0.000 0.499 108 G N -0.273 108.458 108.800 -0.115 0.000 2.651 108 G HA2 0.454 4.414 3.960 -0.000 0.000 0.260 108 G HA3 0.454 4.414 3.960 -0.000 0.000 0.260 108 G C 0.594 175.443 174.900 -0.085 0.000 1.216 108 G CA -0.240 44.795 45.100 -0.109 0.000 0.913 108 G HN 1.595 nan 8.290 nan 0.000 0.535 109 V N -2.080 117.782 119.914 -0.086 0.000 2.940 109 V HA 0.327 4.447 4.120 -0.000 0.000 0.366 109 V C 1.054 177.117 176.094 -0.052 0.000 1.353 109 V CA -0.148 62.117 62.300 -0.059 0.000 1.232 109 V CB -0.023 31.767 31.823 -0.055 0.000 1.278 109 V HN 0.576 nan 8.190 nan 0.000 0.546 110 E N 0.544 120.704 120.200 -0.067 0.000 2.110 110 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 110 E C 1.976 178.547 176.600 -0.048 0.000 0.988 110 E CA 1.590 57.950 56.400 -0.067 0.000 0.804 110 E CB -0.236 29.396 29.700 -0.112 0.000 0.745 110 E HN 0.420 nan 8.360 nan 0.000 0.458 111 M N 0.393 119.968 119.600 -0.042 0.000 2.159 111 M HA -0.114 4.366 4.480 -0.000 0.000 0.263 111 M C 1.807 178.096 176.300 -0.019 0.000 1.063 111 M CA 1.429 56.712 55.300 -0.029 0.000 1.110 111 M CB -0.712 31.876 32.600 -0.020 0.000 1.374 111 M HN 0.005 nan 8.290 nan 0.000 0.411 112 E N 0.520 120.711 120.200 -0.016 0.000 2.077 112 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 112 E C 2.147 178.742 176.600 -0.008 0.000 0.989 112 E CA 1.682 58.077 56.400 -0.010 0.000 0.800 112 E CB -0.415 29.280 29.700 -0.008 0.000 0.746 112 E HN 0.495 nan 8.360 nan 0.000 0.452 113 A N 0.497 123.311 122.820 -0.009 0.000 1.898 113 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 113 A C 2.096 179.677 177.584 -0.005 0.000 1.181 113 A CA 1.451 53.487 52.037 -0.002 0.000 0.620 113 A CB -0.345 18.660 19.000 0.008 0.000 0.819 113 A HN 0.129 nan 8.150 nan 0.000 0.442 114 M N -0.450 119.144 119.600 -0.010 0.000 2.132 114 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 114 M C 2.203 178.496 176.300 -0.011 0.000 1.065 114 M CA 2.002 57.296 55.300 -0.010 0.000 1.122 114 M CB -1.846 30.744 32.600 -0.017 0.000 1.365 114 M HN 0.430 nan 8.290 nan 0.000 0.411 115 T N 1.191 115.739 114.554 -0.012 0.000 2.788 115 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 115 T C 1.928 176.623 174.700 -0.008 0.000 1.044 115 T CA 1.499 63.593 62.100 -0.010 0.000 1.139 115 T CB -0.305 68.557 68.868 -0.009 0.000 0.867 115 T HN 0.475 nan 8.240 nan 0.000 0.454 116 A N 0.690 123.505 122.820 -0.008 0.000 1.883 116 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 116 A C 2.702 180.279 177.584 -0.012 0.000 1.186 116 A CA 1.630 53.662 52.037 -0.008 0.000 0.624 116 A CB -1.324 17.672 19.000 -0.006 0.000 0.822 116 A HN 0.630 nan 8.150 nan 0.000 0.444 117 C N -1.161 118.128 119.300 -0.018 0.000 2.446 117 C HA 0.112 4.572 4.460 -0.000 0.000 0.277 117 C C 3.332 178.310 174.990 -0.021 0.000 1.275 117 C CA 0.671 59.672 59.018 -0.030 0.000 1.727 117 C CB -1.332 26.384 27.740 -0.039 0.000 2.010 117 C HN 0.704 nan 8.230 nan 0.000 0.486 118 A N 0.230 123.042 122.820 -0.013 0.000 1.902 118 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 118 A C 2.263 179.845 177.584 -0.004 0.000 1.181 118 A CA 2.081 54.114 52.037 -0.008 0.000 0.623 118 A CB -0.695 18.300 19.000 -0.009 0.000 0.818 118 A HN 0.368 nan 8.150 nan 0.000 0.443 119 V N -0.284 119.628 119.914 -0.003 0.000 2.548 119 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 119 V C 2.989 179.089 176.094 0.010 0.000 1.055 119 V CA 1.642 63.944 62.300 0.004 0.000 1.065 119 V CB -1.021 30.803 31.823 0.002 0.000 0.681 119 V HN 0.605 nan 8.190 nan 0.000 0.462 120 A N 0.121 122.943 122.820 0.003 0.000 1.930 120 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 120 A C 2.418 180.012 177.584 0.016 0.000 1.175 120 A CA 1.932 53.972 52.037 0.005 0.000 0.627 120 A CB -0.656 18.338 19.000 -0.010 0.000 0.815 120 A HN 0.541 nan 8.150 nan 0.000 0.443 121 A N -0.238 122.590 122.820 0.013 0.000 1.898 121 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 121 A C 2.140 179.764 177.584 0.067 0.000 1.181 121 A CA 1.422 53.479 52.037 0.033 0.000 0.620 121 A CB -0.594 18.419 19.000 0.021 0.000 0.819 121 A HN 0.460 nan 8.150 nan 0.000 0.442 122 L N -0.679 120.574 121.223 0.049 0.000 2.083 122 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 122 L C 2.697 179.641 176.870 0.124 0.000 1.083 122 L CA 1.691 56.574 54.840 0.070 0.000 0.752 122 L CB -0.683 41.392 42.059 0.027 0.000 0.899 122 L HN 0.341 nan 8.230 nan 0.000 0.433 123 T N -0.984 113.618 114.554 0.079 0.000 2.857 123 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 123 T C 2.003 176.745 174.700 0.069 0.000 1.048 123 T CA 0.955 63.096 62.100 0.067 0.000 1.139 123 T CB -0.053 68.837 68.868 0.037 0.000 0.874 123 T HN 0.045 nan 8.240 nan 0.000 0.455 124 V N 0.662 120.620 119.914 0.073 0.000 2.407 124 V HA -0.179 3.940 4.120 -0.000 0.000 0.248 124 V C 1.991 178.131 176.094 0.077 0.000 1.055 124 V CA 1.565 63.902 62.300 0.061 0.000 1.049 124 V CB -0.671 31.190 31.823 0.063 0.000 0.662 124 V HN 0.519 nan 8.190 nan 0.000 0.455 125 Y N 1.421 121.727 120.300 0.010 0.000 2.145 125 Y HA -0.269 4.281 4.550 -0.000 0.000 0.286 125 Y C 2.368 178.272 175.900 0.008 0.000 1.145 125 Y CA 2.233 60.340 58.100 0.011 0.000 1.148 125 Y CB -0.416 38.051 38.460 0.012 0.000 0.981 125 Y HN 0.418 nan 8.280 nan 0.000 0.507 126 D N -0.609 119.849 120.400 0.096 0.000 2.149 126 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 126 D C 1.806 178.069 176.300 -0.061 0.000 0.990 126 D CA 1.639 55.647 54.000 0.015 0.000 0.839 126 D CB -0.085 40.758 40.800 0.072 0.000 0.948 126 D HN 0.254 nan 8.370 nan 0.000 0.460 127 M N -0.445 119.132 119.600 -0.038 0.000 2.630 127 M HA 0.091 4.571 4.480 -0.000 0.000 0.254 127 M C 1.104 177.362 176.300 -0.070 0.000 1.092 127 M CA 0.735 56.010 55.300 -0.041 0.000 1.087 127 M CB -0.028 32.563 32.600 -0.015 0.000 1.453 127 M HN 0.212 nan 8.290 nan 0.000 0.509 128 L N -0.880 120.267 121.223 -0.126 0.000 3.174 128 L HA 0.070 4.410 4.340 -0.000 0.000 0.283 128 L C 1.882 178.622 176.870 -0.217 0.000 1.187 128 L CA -0.064 54.696 54.840 -0.134 0.000 1.018 128 L CB 0.046 42.050 42.059 -0.092 0.000 1.433 128 L HN 0.214 nan 8.230 nan 0.000 0.593 129 K N 1.302 121.473 120.400 -0.381 0.000 2.360 129 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 129 K C 1.756 178.223 176.600 -0.220 0.000 1.046 129 K CA 1.361 57.364 56.287 -0.473 0.000 0.940 129 K CB -0.202 31.847 32.500 -0.752 0.000 0.748 129 K HN 0.201 nan 8.250 nan 0.000 0.465 130 A N 1.428 124.159 122.820 -0.149 0.000 1.969 130 A HA 0.032 4.351 4.320 -0.000 0.000 0.218 130 A C 2.373 179.917 177.584 -0.068 0.000 1.169 130 A CA 1.494 53.480 52.037 -0.085 0.000 0.635 130 A CB -0.509 18.454 19.000 -0.063 0.000 0.810 130 A HN 0.520 nan 8.150 nan 0.000 0.445 131 A N -1.694 121.080 122.820 -0.076 0.000 1.984 131 A HA 0.426 4.746 4.320 -0.000 0.000 0.214 131 A C 0.883 178.439 177.584 -0.047 0.000 1.173 131 A CA 1.077 53.083 52.037 -0.052 0.000 0.673 131 A CB 0.083 19.056 19.000 -0.045 0.000 0.830 131 A HN 0.393 nan 8.150 nan 0.000 0.453 132 S N -0.674 114.984 115.700 -0.070 0.000 2.626 132 S HA 0.299 4.769 4.470 -0.000 0.000 0.275 132 S C -0.167 174.396 174.600 -0.061 0.000 1.175 132 S CA -0.744 57.430 58.200 -0.043 0.000 0.982 132 S CB 1.632 64.821 63.200 -0.019 0.000 1.093 132 S HN 0.234 nan 8.310 nan 0.000 0.472 133 K N 1.480 121.876 120.400 -0.006 0.000 2.365 133 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 133 K C 1.642 178.345 176.600 0.171 0.000 1.042 133 K CA 0.549 56.874 56.287 0.062 0.000 0.987 133 K CB -0.270 32.275 32.500 0.075 0.000 0.779 133 K HN 0.751 nan 8.250 nan 0.000 0.484 134 G N 1.187 110.052 108.800 0.109 0.000 3.026 134 G HA2 0.052 4.012 3.960 -0.000 0.000 0.208 134 G HA3 0.052 4.012 3.960 -0.000 0.000 0.208 134 G C 0.501 175.486 174.900 0.141 0.000 1.169 134 G CA -0.297 44.871 45.100 0.113 0.000 0.788 134 G HN 0.091 nan 8.290 nan 0.000 0.533 135 L N 0.915 122.264 121.223 0.210 0.000 2.485 135 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 135 L C -0.136 176.866 176.870 0.220 0.000 1.207 135 L CA -0.096 54.876 54.840 0.220 0.000 0.855 135 L CB 1.086 43.301 42.059 0.260 0.000 1.114 135 L HN -0.171 nan 8.230 nan 0.000 0.485 136 V N 4.556 124.550 119.914 0.133 0.000 2.604 136 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 136 V C 0.167 176.306 176.094 0.076 0.000 1.043 136 V CA -0.479 61.867 62.300 0.075 0.000 0.888 136 V CB 2.137 33.991 31.823 0.051 0.000 0.995 136 V HN 0.488 nan 8.190 nan 0.000 0.429 137 I N 4.230 124.823 120.570 0.038 0.000 2.260 137 I HA 0.088 4.258 4.170 -0.000 0.000 0.297 137 I C 1.774 177.929 176.117 0.064 0.000 1.143 137 I CA 0.087 61.421 61.300 0.056 0.000 1.271 137 I CB 1.012 39.020 38.000 0.014 0.000 1.461 137 I HN 0.905 nan 8.210 nan 0.000 0.530 138 S N 5.072 120.830 115.700 0.097 0.000 2.365 138 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 138 S C 0.669 175.321 174.600 0.087 0.000 1.039 138 S CA 0.884 59.131 58.200 0.079 0.000 1.033 138 S CB -0.164 63.076 63.200 0.067 0.000 0.887 138 S HN 0.780 nan 8.310 nan 0.000 0.447 139 Q N -1.397 118.494 119.800 0.151 0.000 2.578 139 Q HA 0.668 5.008 4.340 -0.000 0.000 0.284 139 Q C -2.234 173.859 176.000 0.155 0.000 0.960 139 Q CA -1.120 54.767 55.803 0.139 0.000 0.809 139 Q CB 1.837 30.658 28.738 0.138 0.000 1.462 139 Q HN 0.115 nan 8.270 nan 0.000 0.392 140 V N 1.413 121.387 119.914 0.100 0.000 2.569 140 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 140 V C -0.733 175.405 176.094 0.072 0.000 1.044 140 V CA -0.532 61.809 62.300 0.069 0.000 0.874 140 V CB 1.569 33.412 31.823 0.032 0.000 1.002 140 V HN 0.888 nan 8.190 nan 0.000 0.424 141 R N 3.575 124.125 120.500 0.084 0.000 2.710 141 R HA 0.787 5.127 4.340 -0.000 0.000 0.270 141 R C -1.933 174.432 176.300 0.108 0.000 1.021 141 R CA -0.992 55.167 56.100 0.097 0.000 0.889 141 R CB 1.881 32.263 30.300 0.137 0.000 1.243 141 R HN 0.471 nan 8.270 nan 0.000 0.464 142 L N 1.788 123.087 121.223 0.127 0.000 2.350 142 L HA 0.331 4.671 4.340 -0.000 0.000 0.275 142 L C 0.008 177.089 176.870 0.353 0.000 1.099 142 L CA -0.183 54.762 54.840 0.174 0.000 0.808 142 L CB 1.189 43.274 42.059 0.043 0.000 1.149 142 L HN 0.827 nan 8.230 nan 0.000 0.442 143 L N 3.409 124.825 121.223 0.322 0.000 2.577 143 L HA 0.299 4.639 4.340 -0.000 0.000 0.225 143 L C -0.008 177.068 176.870 0.344 0.000 1.053 143 L CA -0.161 54.847 54.840 0.280 0.000 0.866 143 L CB 0.127 42.286 42.059 0.166 0.000 1.132 143 L HN 0.622 nan 8.230 nan 0.000 0.486 144 H N 0.830 120.071 119.070 0.285 0.000 3.060 144 H HA 0.392 4.948 4.556 -0.000 0.000 0.330 144 H C -1.848 173.629 175.328 0.249 0.000 1.305 144 H CA -0.680 55.524 56.048 0.261 0.000 1.209 144 H CB 2.396 32.220 29.762 0.103 0.000 1.913 144 H HN -0.006 nan 8.280 nan 0.000 0.534 145 K N 2.543 122.658 120.400 -0.474 0.000 2.557 145 K HA 0.802 5.122 4.320 -0.000 0.000 0.261 145 K C -2.212 174.095 176.600 -0.488 0.000 0.932 145 K CA -0.326 55.772 56.287 -0.314 0.000 0.829 145 K CB 1.919 34.355 32.500 -0.107 0.000 1.358 145 K HN 0.668 nan 8.250 nan 0.000 0.430 146 A N 1.214 123.877 122.820 -0.263 0.000 2.556 146 A HA 0.969 5.289 4.320 -0.000 0.000 0.294 146 A C 0.037 177.533 177.584 -0.146 0.000 1.091 146 A CA -0.422 51.531 52.037 -0.140 0.000 0.704 146 A CB 0.993 20.017 19.000 0.040 0.000 1.300 146 A HN 1.979 nan 8.150 nan 0.000 0.406 147 G N -0.842 107.916 108.800 -0.070 0.000 2.707 147 G HA2 0.608 4.568 3.960 -0.000 0.000 0.686 147 G HA3 0.608 4.568 3.960 -0.000 0.000 0.686 147 G C 1.043 175.908 174.900 -0.058 0.000 1.315 147 G CA 0.579 45.639 45.100 -0.067 0.000 0.832 147 G HN 3.145 nan 8.290 nan 0.000 0.573 148 G N -0.541 108.236 108.800 -0.039 0.000 2.728 148 G HA2 0.069 4.029 3.960 -0.000 0.000 0.294 148 G HA3 0.069 4.029 3.960 -0.000 0.000 0.294 148 G C 0.796 175.684 174.900 -0.020 0.000 1.342 148 G CA 0.631 45.707 45.100 -0.040 0.000 0.866 148 G HN 1.365 nan 8.290 nan 0.000 0.534 149 K N -0.190 120.196 120.400 -0.023 0.000 2.001 149 K HA -0.032 4.287 4.320 -0.000 0.000 0.208 149 K C 3.019 179.616 176.600 -0.004 0.000 1.048 149 K CA 2.027 58.307 56.287 -0.012 0.000 0.932 149 K CB -0.356 32.135 32.500 -0.016 0.000 0.715 149 K HN 0.771 nan 8.250 nan 0.000 0.437 150 S N -0.144 115.550 115.700 -0.010 0.000 2.547 150 S HA 0.032 4.501 4.470 -0.000 0.000 0.235 150 S C 1.162 175.776 174.600 0.023 0.000 0.980 150 S CA 0.495 58.699 58.200 0.005 0.000 0.941 150 S CB -0.629 62.567 63.200 -0.006 0.000 0.763 150 S HN 0.568 nan 8.310 nan 0.000 0.532 151 G N 1.375 110.182 108.800 0.012 0.000 2.552 151 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.265 151 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.265 151 G C -0.372 174.544 174.900 0.027 0.000 1.234 151 G CA 0.197 45.310 45.100 0.023 0.000 0.944 151 G HN 0.726 nan 8.290 nan 0.000 0.568 152 E N -0.542 119.683 120.200 0.041 0.000 2.360 152 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 152 E C -0.660 175.989 176.600 0.081 0.000 1.022 152 E CA -0.246 56.172 56.400 0.031 0.000 0.887 152 E CB 0.490 30.229 29.700 0.064 0.000 0.990 152 E HN 0.696 nan 8.360 nan 0.000 0.426 153 W N 5.406 126.600 121.300 -0.177 0.000 3.097 153 W HA 0.405 5.065 4.660 0.000 0.000 0.335 153 W C -1.412 175.048 176.519 -0.098 0.000 1.114 153 W CA -0.702 56.573 57.345 -0.116 0.000 1.231 153 W CB 0.927 30.317 29.460 -0.117 0.000 1.388 153 W HN 0.611 nan 8.180 nan 0.000 0.485 154 R N 4.480 124.464 120.500 -0.860 0.000 2.698 154 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 154 R C -1.197 174.394 176.300 -1.182 0.000 1.001 154 R CA -1.196 54.491 56.100 -0.687 0.000 0.896 154 R CB 1.854 32.042 30.300 -0.186 0.000 1.218 154 R HN 0.611 nan 8.270 nan 0.000 0.462 155 R N 1.554 121.593 120.500 -0.769 0.000 2.491 155 R HA 0.089 4.429 4.340 -0.000 0.000 0.283 155 R C -0.645 175.490 176.300 -0.276 0.000 1.072 155 R CA 0.220 56.025 56.100 -0.492 0.000 1.048 155 R CB 0.720 30.970 30.300 -0.084 0.000 0.983 155 R HN 0.760 nan 8.270 nan 0.000 0.450 156 E N 0.000 120.080 120.200 -0.199 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.330 56.400 -0.116 0.000 0.976 156 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440