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 3oi3_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 0.043 0.000 1.302 2 K N 3.413 123.828 120.400 0.025 0.000 2.382 2 K HA 0.389 4.709 4.320 -0.000 0.000 0.286 2 K C -0.128 176.490 176.600 0.030 0.000 1.062 2 K CA 0.006 56.308 56.287 0.024 0.000 1.000 2 K CB -0.061 32.450 32.500 0.018 0.000 0.954 2 K HN 0.542 nan 8.250 nan 0.000 0.470 3 V N -0.141 119.795 119.914 0.038 0.000 3.155 3 V HA 0.618 4.738 4.120 -0.000 0.000 0.313 3 V C 0.008 176.125 176.094 0.038 0.000 1.162 3 V CA -1.250 61.075 62.300 0.042 0.000 1.048 3 V CB 1.971 33.830 31.823 0.061 0.000 1.092 3 V HN 0.502 nan 8.190 nan 0.000 0.447 4 I N 2.098 122.689 120.570 0.036 0.000 2.555 4 I HA 0.380 4.550 4.170 -0.000 0.000 0.275 4 I C -0.168 175.971 176.117 0.035 0.000 1.082 4 I CA -0.517 60.801 61.300 0.031 0.000 1.167 4 I CB 0.919 38.932 38.000 0.023 0.000 1.312 4 I HN 0.542 nan 8.210 nan 0.000 0.493 5 L N 4.702 125.951 121.223 0.043 0.000 2.654 5 L HA -0.120 4.220 4.340 -0.000 0.000 0.309 5 L C 0.920 177.811 176.870 0.035 0.000 1.267 5 L CA 0.697 55.566 54.840 0.048 0.000 0.866 5 L CB 0.072 42.158 42.059 0.045 0.000 1.108 5 L HN 0.637 nan 8.230 nan 0.000 0.516 6 L N 0.213 121.458 121.223 0.036 0.000 3.211 6 L HA 0.246 4.586 4.340 -0.000 0.000 0.175 6 L C 0.420 177.306 176.870 0.027 0.000 1.378 6 L CA -0.589 54.267 54.840 0.025 0.000 0.987 6 L CB -0.358 41.712 42.059 0.018 0.000 1.457 6 L HN 0.468 nan 8.230 nan 0.000 0.628 7 E N 2.661 122.879 120.200 0.030 0.000 2.534 7 E HA -0.007 4.343 4.350 -0.000 0.000 0.264 7 E C -2.282 174.341 176.600 0.038 0.000 0.981 7 E CA -1.083 55.336 56.400 0.032 0.000 0.948 7 E CB -0.390 29.332 29.700 0.037 0.000 0.934 7 E HN 0.108 nan 8.360 nan 0.000 0.459 8 P HA -0.018 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 0.510 63.628 63.100 0.030 0.000 0.767 8 P CB 0.279 31.992 31.700 0.021 0.000 0.801 9 L N 1.448 122.698 121.223 0.044 0.000 2.298 9 L HA 0.507 4.847 4.340 -0.000 0.000 0.268 9 L C 0.900 177.789 176.870 0.031 0.000 1.010 9 L CA -1.316 53.556 54.840 0.052 0.000 0.812 9 L CB 0.755 42.863 42.059 0.082 0.000 1.331 9 L HN 0.218 nan 8.230 nan 0.000 0.450 10 E N 1.243 121.458 120.200 0.024 0.000 2.324 10 E HA -0.024 4.326 4.350 -0.000 0.000 0.271 10 E C 0.217 176.812 176.600 -0.008 0.000 1.028 10 E CA 0.308 56.711 56.400 0.005 0.000 0.890 10 E CB 0.513 30.212 29.700 -0.001 0.000 1.004 10 E HN 0.679 nan 8.360 nan 0.000 0.431 11 N N 2.385 121.080 118.700 -0.009 0.000 2.922 11 N HA -0.264 4.476 4.740 -0.000 0.000 0.231 11 N C -0.387 175.115 175.510 -0.012 0.000 0.889 11 N CA 2.001 55.042 53.050 -0.015 0.000 1.027 11 N CB -1.258 37.212 38.487 -0.029 0.000 1.059 11 N HN 0.492 nan 8.380 nan 0.000 0.613 12 L N -4.155 117.067 121.223 -0.003 0.000 2.462 12 L HA 0.829 5.169 4.340 -0.000 0.000 0.255 12 L C 0.847 177.730 176.870 0.022 0.000 1.076 12 L CA -0.373 54.472 54.840 0.008 0.000 0.920 12 L CB 1.267 43.331 42.059 0.009 0.000 1.214 12 L HN 0.048 nan 8.230 nan 0.000 0.472 13 G N 1.159 109.970 108.800 0.017 0.000 2.529 13 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 13 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 13 G C -0.098 174.815 174.900 0.021 0.000 1.976 13 G CA -0.209 44.904 45.100 0.021 0.000 0.789 13 G HN 0.580 nan 8.290 nan 0.000 0.695 14 D N 1.658 122.067 120.400 0.016 0.000 4.262 14 D HA -0.034 4.606 4.640 -0.000 0.000 0.186 14 D C 1.387 177.698 176.300 0.018 0.000 1.090 14 D CA 0.576 54.585 54.000 0.014 0.000 0.711 14 D CB 0.396 41.202 40.800 0.011 0.000 1.194 14 D HN 0.271 nan 8.370 nan 0.000 0.627 15 V N 1.877 121.801 119.914 0.017 0.000 3.840 15 V HA 0.188 4.308 4.120 -0.000 0.000 0.300 15 V C 1.768 177.872 176.094 0.017 0.000 1.124 15 V CA 0.749 63.061 62.300 0.019 0.000 1.229 15 V CB 0.293 32.126 31.823 0.015 0.000 1.114 15 V HN 0.927 nan 8.190 nan 0.000 0.491 16 G N 0.148 108.958 108.800 0.017 0.000 2.300 16 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.267 16 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.267 16 G C 0.580 175.489 174.900 0.016 0.000 0.980 16 G CA 1.111 46.220 45.100 0.015 0.000 0.635 16 G HN 1.527 nan 8.290 nan 0.000 0.552 17 Q N 0.450 120.260 119.800 0.017 0.000 2.289 17 Q HA 0.408 4.748 4.340 -0.000 0.000 0.273 17 Q C -0.046 175.966 176.000 0.019 0.000 1.029 17 Q CA -0.311 55.502 55.803 0.017 0.000 0.896 17 Q CB 0.771 29.518 28.738 0.016 0.000 1.182 17 Q HN 0.188 nan 8.270 nan 0.000 0.385 18 V N 6.334 126.258 119.914 0.016 0.000 2.322 18 V HA 0.172 4.292 4.120 -0.000 0.000 0.258 18 V C -0.051 176.053 176.094 0.017 0.000 1.074 18 V CA -0.138 62.173 62.300 0.018 0.000 0.909 18 V CB 0.855 32.687 31.823 0.015 0.000 1.090 18 V HN 0.582 nan 8.190 nan 0.000 0.486 19 V N 5.002 124.929 119.914 0.021 0.000 2.994 19 V HA 0.625 4.745 4.120 -0.000 0.000 0.318 19 V C -0.823 175.282 176.094 0.019 0.000 1.085 19 V CA -0.754 61.555 62.300 0.016 0.000 0.998 19 V CB 2.668 34.499 31.823 0.014 0.000 1.063 19 V HN 0.979 nan 8.190 nan 0.000 0.447 20 D N 3.867 124.273 120.400 0.008 0.000 2.193 20 D HA 0.558 5.198 4.640 -0.000 0.000 0.244 20 D C -0.402 175.897 176.300 -0.001 0.000 1.064 20 D CA -0.345 53.659 54.000 0.008 0.000 0.845 20 D CB 1.733 42.533 40.800 0.001 0.000 1.148 20 D HN 0.641 nan 8.370 nan 0.000 0.464 21 V N -1.578 118.343 119.914 0.012 0.000 3.147 21 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 21 V C -0.333 175.773 176.094 0.021 0.000 1.209 21 V CA -1.571 60.727 62.300 -0.003 0.000 1.023 21 V CB 1.570 33.402 31.823 0.014 0.000 1.059 21 V HN 0.387 nan 8.190 nan 0.000 0.435 22 K N 3.138 123.537 120.400 -0.002 0.000 2.511 22 K HA 0.135 4.455 4.320 -0.000 0.000 0.277 22 K C -1.832 174.819 176.600 0.085 0.000 1.025 22 K CA -0.199 56.106 56.287 0.030 0.000 1.112 22 K CB 0.632 33.141 32.500 0.015 0.000 0.859 22 K HN 0.612 nan 8.250 nan 0.000 0.485 23 P HA -0.233 nan 4.420 nan 0.000 0.216 23 P C 1.047 178.400 177.300 0.089 0.000 1.157 23 P CA 1.756 64.897 63.100 0.067 0.000 0.880 23 P CB 0.019 31.745 31.700 0.044 0.000 0.791 24 G N -1.343 107.510 108.800 0.089 0.000 2.628 24 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.217 24 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.217 24 G C 1.433 176.418 174.900 0.141 0.000 1.240 24 G CA 1.264 46.422 45.100 0.097 0.000 0.792 24 G HN 0.219 nan 8.290 nan 0.000 0.593 25 Y N 1.623 121.940 120.300 0.029 0.000 1.938 25 Y HA -0.256 4.294 4.550 -0.000 0.000 0.253 25 Y C 3.206 179.158 175.900 0.087 0.000 1.163 25 Y CA 2.716 60.844 58.100 0.047 0.000 1.086 25 Y CB -0.657 37.806 38.460 0.006 0.000 0.928 25 Y HN 0.349 nan 8.280 nan 0.000 0.493 26 A N 0.317 123.279 122.820 0.236 0.000 1.900 26 A HA -0.406 3.914 4.320 -0.000 0.000 0.225 26 A C 2.159 179.773 177.584 0.051 0.000 1.414 26 A CA 3.090 55.205 52.037 0.131 0.000 0.702 26 A CB -1.108 17.960 19.000 0.113 0.000 0.845 26 A HN 0.655 nan 8.150 nan 0.000 0.478 27 R N -1.448 119.080 120.500 0.047 0.000 2.193 27 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 27 R C 0.820 177.121 176.300 0.002 0.000 1.055 27 R CA 1.098 57.211 56.100 0.020 0.000 0.995 27 R CB -0.096 30.218 30.300 0.025 0.000 0.893 27 R HN 0.551 nan 8.270 nan 0.000 0.459 28 N N -1.417 117.288 118.700 0.008 0.000 2.197 28 N HA 0.019 4.759 4.740 -0.000 0.000 0.201 28 N C 0.029 175.531 175.510 -0.013 0.000 1.148 28 N CA 0.395 53.444 53.050 -0.000 0.000 0.883 28 N CB 0.570 39.073 38.487 0.026 0.000 1.012 28 N HN 0.174 nan 8.380 nan 0.000 0.507 29 Y N 0.394 120.560 120.300 -0.224 0.000 3.213 29 Y HA 0.305 4.855 4.550 -0.000 0.000 0.168 29 Y C 1.751 177.496 175.900 -0.258 0.000 0.880 29 Y CA -0.050 57.854 58.100 -0.326 0.000 1.806 29 Y CB -0.358 37.673 38.460 -0.716 0.000 1.369 29 Y HN -0.266 nan 8.280 nan 0.000 0.377 30 L N 0.222 121.410 121.223 -0.059 0.000 1.941 30 L HA -0.304 4.036 4.340 -0.000 0.000 0.224 30 L C 2.258 179.094 176.870 -0.057 0.000 1.081 30 L CA 1.711 56.543 54.840 -0.014 0.000 0.784 30 L CB -1.154 40.950 42.059 0.074 0.000 0.894 30 L HN 0.343 nan 8.230 nan 0.000 0.436 31 L N 0.219 121.426 121.223 -0.027 0.000 2.081 31 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 31 L C -0.156 176.680 176.870 -0.057 0.000 1.080 31 L CA 2.141 56.965 54.840 -0.028 0.000 0.754 31 L CB -1.697 40.358 42.059 -0.006 0.000 0.893 31 L HN 0.123 nan 8.230 nan 0.000 0.433 32 P HA -0.118 nan 4.420 nan 0.000 0.214 32 P C 0.951 178.172 177.300 -0.132 0.000 1.162 32 P CA 1.359 64.398 63.100 -0.102 0.000 0.874 32 P CB -0.078 31.549 31.700 -0.121 0.000 0.784 33 R N -0.511 119.866 120.500 -0.205 0.000 2.391 33 R HA 0.200 4.540 4.340 -0.000 0.000 0.225 33 R C 1.332 177.549 176.300 -0.138 0.000 1.079 33 R CA 0.607 56.572 56.100 -0.224 0.000 1.147 33 R CB -1.048 29.005 30.300 -0.411 0.000 1.103 33 R HN 0.203 nan 8.270 nan 0.000 0.499 34 G N 1.244 109.989 108.800 -0.092 0.000 2.249 34 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.269 34 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.269 34 G C 0.873 175.751 174.900 -0.037 0.000 0.979 34 G CA 0.454 45.521 45.100 -0.054 0.000 0.644 34 G HN 0.404 nan 8.290 nan 0.000 0.546 35 L N -0.238 120.955 121.223 -0.050 0.000 2.651 35 L HA 0.325 4.665 4.340 -0.000 0.000 0.236 35 L C 1.421 178.310 176.870 0.032 0.000 1.173 35 L CA 1.156 55.994 54.840 -0.003 0.000 0.843 35 L CB -1.047 41.022 42.059 0.017 0.000 0.964 35 L HN 1.004 nan 8.230 nan 0.000 0.454 36 A N -1.375 121.457 122.820 0.019 0.000 2.441 36 A HA 0.593 4.912 4.320 -0.000 0.000 0.295 36 A C -1.434 176.163 177.584 0.022 0.000 0.992 36 A CA -0.566 51.491 52.037 0.034 0.000 0.603 36 A CB 0.886 19.925 19.000 0.065 0.000 1.385 36 A HN -0.230 nan 8.150 nan 0.000 0.470 37 V N 0.357 120.286 119.914 0.026 0.000 2.925 37 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 37 V C -0.853 175.256 176.094 0.025 0.000 1.104 37 V CA -0.766 61.545 62.300 0.020 0.000 0.954 37 V CB 1.696 33.527 31.823 0.012 0.000 1.022 37 V HN 1.185 nan 8.190 nan 0.000 0.427 38 L N 1.586 122.823 121.223 0.023 0.000 2.562 38 L HA 0.532 4.872 4.340 -0.000 0.000 0.271 38 L C 0.903 177.784 176.870 0.020 0.000 1.167 38 L CA -0.026 54.828 54.840 0.025 0.000 0.917 38 L CB -1.090 40.982 42.059 0.022 0.000 1.187 38 L HN 0.734 nan 8.230 nan 0.000 0.482 39 A N 2.754 125.587 122.820 0.021 0.000 2.897 39 A HA 0.369 4.689 4.320 -0.000 0.000 0.287 39 A C 1.149 178.742 177.584 0.014 0.000 1.748 39 A CA 0.272 52.319 52.037 0.017 0.000 1.397 39 A CB -1.238 17.773 19.000 0.018 0.000 1.049 39 A HN 0.931 nan 8.150 nan 0.000 0.592 40 T N -0.475 114.086 114.554 0.012 0.000 2.801 40 T HA 0.174 4.524 4.350 -0.000 0.000 0.324 40 T C 0.950 175.656 174.700 0.009 0.000 1.088 40 T CA 0.699 62.805 62.100 0.010 0.000 0.975 40 T CB 0.364 69.237 68.868 0.009 0.000 1.316 40 T HN 0.578 nan 8.240 nan 0.000 0.533 41 E N -0.040 120.164 120.200 0.008 0.000 2.086 41 E HA 0.007 4.357 4.350 -0.000 0.000 0.190 41 E C 2.566 179.170 176.600 0.007 0.000 0.975 41 E CA 0.840 57.244 56.400 0.007 0.000 0.813 41 E CB -0.155 29.549 29.700 0.006 0.000 0.768 41 E HN 0.607 nan 8.360 nan 0.000 0.457 42 S N 1.867 117.571 115.700 0.006 0.000 2.470 42 S HA -0.308 4.162 4.470 -0.000 0.000 0.255 42 S C 1.605 176.209 174.600 0.006 0.000 1.058 42 S CA 1.723 59.926 58.200 0.006 0.000 1.310 42 S CB -0.965 62.238 63.200 0.005 0.000 1.222 42 S HN 0.354 nan 8.310 nan 0.000 0.431 43 N N 1.815 120.519 118.700 0.007 0.000 2.089 43 N HA -0.236 4.504 4.740 -0.000 0.000 0.198 43 N C 1.834 177.349 175.510 0.008 0.000 1.017 43 N CA 1.680 54.734 53.050 0.008 0.000 0.880 43 N CB -0.712 37.780 38.487 0.009 0.000 1.042 43 N HN 0.330 nan 8.380 nan 0.000 0.446 44 L N 1.940 123.168 121.223 0.009 0.000 1.963 44 L HA -0.279 4.060 4.340 -0.000 0.000 0.220 44 L C 2.692 179.566 176.870 0.008 0.000 1.076 44 L CA 2.083 56.929 54.840 0.009 0.000 0.772 44 L CB -0.333 41.731 42.059 0.008 0.000 0.892 44 L HN 0.275 nan 8.230 nan 0.000 0.435 45 K N -0.384 120.020 120.400 0.007 0.000 2.097 45 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 45 K C 1.950 178.554 176.600 0.006 0.000 1.050 45 K CA 1.226 57.516 56.287 0.006 0.000 0.938 45 K CB -0.669 31.835 32.500 0.006 0.000 0.718 45 K HN 0.364 nan 8.250 nan 0.000 0.442 46 A N 2.055 124.879 122.820 0.006 0.000 1.915 46 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 46 A C 2.196 179.784 177.584 0.007 0.000 1.198 46 A CA 1.866 53.907 52.037 0.006 0.000 0.647 46 A CB -0.910 18.093 19.000 0.006 0.000 0.825 46 A HN 0.324 nan 8.150 nan 0.000 0.456 47 L N -0.332 120.896 121.223 0.007 0.000 2.010 47 L HA -0.257 4.083 4.340 -0.000 0.000 0.219 47 L C 2.570 179.445 176.870 0.008 0.000 1.077 47 L CA 2.512 57.357 54.840 0.008 0.000 0.773 47 L CB -0.565 41.499 42.059 0.009 0.000 0.892 47 L HN 0.449 nan 8.230 nan 0.000 0.436 48 E N -0.739 119.466 120.200 0.008 0.000 2.085 48 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 48 E C 2.075 178.680 176.600 0.007 0.000 0.994 48 E CA 1.234 57.638 56.400 0.007 0.000 0.801 48 E CB -0.295 29.410 29.700 0.007 0.000 0.743 48 E HN 0.556 nan 8.360 nan 0.000 0.453 49 A N 1.967 124.792 122.820 0.007 0.000 1.862 49 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 49 A C 2.174 179.762 177.584 0.007 0.000 1.251 49 A CA 2.372 54.413 52.037 0.007 0.000 0.673 49 A CB -0.865 18.139 19.000 0.006 0.000 0.843 49 A HN 0.240 nan 8.150 nan 0.000 0.458 50 R N -0.896 119.609 120.500 0.007 0.000 2.136 50 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 50 R C 2.054 178.359 176.300 0.009 0.000 1.131 50 R CA 1.744 57.848 56.100 0.008 0.000 0.937 50 R CB -0.922 29.382 30.300 0.007 0.000 0.863 50 R HN 0.541 nan 8.270 nan 0.000 0.435 51 I N 0.962 121.537 120.570 0.009 0.000 2.147 51 I HA -0.360 3.810 4.170 -0.000 0.000 0.245 51 I C 2.353 178.477 176.117 0.011 0.000 1.059 51 I CA 2.172 63.477 61.300 0.009 0.000 1.320 51 I CB -0.628 37.378 38.000 0.009 0.000 1.021 51 I HN 0.419 nan 8.210 nan 0.000 0.415 52 R N -0.759 119.747 120.500 0.010 0.000 2.435 52 R HA 0.383 4.723 4.340 -0.000 0.000 0.221 52 R C 2.132 178.439 176.300 0.011 0.000 0.885 52 R CA 0.668 56.775 56.100 0.011 0.000 1.018 52 R CB -0.426 29.880 30.300 0.010 0.000 1.259 52 R HN 0.036 nan 8.270 nan 0.000 0.597 53 A N 1.967 124.793 122.820 0.010 0.000 1.845 53 A HA -0.233 4.087 4.320 -0.000 0.000 0.215 53 A C 2.224 179.815 177.584 0.012 0.000 1.195 53 A CA 1.705 53.748 52.037 0.010 0.000 0.616 53 A CB -0.724 18.281 19.000 0.009 0.000 0.832 53 A HN 0.498 nan 8.150 nan 0.000 0.443 54 Q N -0.539 119.268 119.800 0.012 0.000 2.135 54 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 54 Q C 1.836 177.846 176.000 0.017 0.000 0.981 54 Q CA 1.629 57.440 55.803 0.013 0.000 0.856 54 Q CB -0.301 28.444 28.738 0.011 0.000 0.902 54 Q HN 0.581 nan 8.270 nan 0.000 0.425 55 A N 0.682 123.512 122.820 0.016 0.000 2.238 55 A HA -0.020 4.300 4.320 -0.000 0.000 0.208 55 A C 1.414 179.009 177.584 0.019 0.000 1.177 55 A CA 0.663 52.711 52.037 0.019 0.000 0.804 55 A CB -0.083 18.927 19.000 0.016 0.000 0.823 55 A HN 0.490 nan 8.150 nan 0.000 0.482 56 K N -1.717 118.693 120.400 0.017 0.000 2.438 56 K HA 0.295 4.615 4.320 -0.000 0.000 0.206 56 K C 1.494 178.105 176.600 0.019 0.000 1.081 56 K CA -0.170 56.127 56.287 0.017 0.000 1.053 56 K CB 0.201 32.709 32.500 0.013 0.000 0.908 56 K HN 0.190 nan 8.250 nan 0.000 0.556 57 R N 0.514 121.026 120.500 0.020 0.000 2.191 57 R HA 0.264 4.604 4.340 -0.000 0.000 0.196 57 R C 1.756 178.074 176.300 0.031 0.000 0.991 57 R CA 0.127 56.241 56.100 0.023 0.000 1.075 57 R CB 0.154 30.466 30.300 0.019 0.000 1.040 57 R HN 0.267 nan 8.270 nan 0.000 0.526 58 L N 1.034 122.276 121.223 0.032 0.000 2.551 58 L HA 0.155 4.495 4.340 -0.000 0.000 0.228 58 L C 0.765 177.670 176.870 0.059 0.000 1.153 58 L CA 0.684 55.550 54.840 0.043 0.000 0.851 58 L CB 0.115 42.194 42.059 0.033 0.000 0.959 58 L HN 0.139 nan 8.230 nan 0.000 0.451 59 A N -0.969 121.878 122.820 0.044 0.000 3.163 59 A HA 0.214 4.534 4.320 -0.000 0.000 0.283 59 A C 0.943 178.548 177.584 0.034 0.000 1.412 59 A CA -0.136 51.925 52.037 0.041 0.000 1.053 59 A CB -0.156 18.861 19.000 0.028 0.000 1.082 59 A HN 0.377 nan 8.150 nan 0.000 0.639 60 E N -0.833 119.393 120.200 0.044 0.000 2.571 60 E HA 0.204 4.554 4.350 -0.000 0.000 0.222 60 E C 1.477 178.105 176.600 0.047 0.000 0.904 60 E CA 0.412 56.834 56.400 0.036 0.000 1.157 60 E CB 0.370 30.090 29.700 0.033 0.000 1.158 60 E HN 0.434 nan 8.360 nan 0.000 0.540 61 R N -0.374 120.175 120.500 0.080 0.000 2.282 61 R HA 0.284 4.624 4.340 -0.000 0.000 0.195 61 R C 1.520 177.811 176.300 -0.015 0.000 0.909 61 R CA 0.316 56.483 56.100 0.110 0.000 1.039 61 R CB 0.353 30.808 30.300 0.258 0.000 1.015 61 R HN -0.206 nan 8.270 nan 0.000 0.513 62 K N -0.096 120.303 120.400 -0.000 0.000 2.374 62 K HA 0.306 4.626 4.320 -0.000 0.000 0.196 62 K C 0.308 176.871 176.600 -0.062 0.000 1.023 62 K CA 0.352 56.580 56.287 -0.098 0.000 1.103 62 K CB 1.117 33.626 32.500 0.014 0.000 0.848 62 K HN 0.159 nan 8.250 nan 0.000 0.528 63 A N -0.099 122.701 122.820 -0.032 0.000 2.653 63 A HA 0.180 4.500 4.320 -0.000 0.000 0.248 63 A C 0.800 178.373 177.584 -0.017 0.000 1.211 63 A CA -0.205 51.819 52.037 -0.021 0.000 0.991 63 A CB 0.428 19.425 19.000 -0.005 0.000 1.252 63 A HN 0.005 nan 8.150 nan 0.000 0.593 64 E N -0.262 119.928 120.200 -0.017 0.000 2.476 64 E HA 0.262 4.612 4.350 -0.000 0.000 0.199 64 E C 1.283 177.868 176.600 -0.024 0.000 1.021 64 E CA 0.806 57.199 56.400 -0.012 0.000 0.907 64 E CB 0.608 30.311 29.700 0.005 0.000 0.974 64 E HN 0.522 nan 8.360 nan 0.000 0.489 65 A N 0.785 123.580 122.820 -0.043 0.000 2.387 65 A HA 0.098 4.418 4.320 -0.000 0.000 0.234 65 A C 1.039 178.594 177.584 -0.050 0.000 1.253 65 A CA -0.015 51.990 52.037 -0.052 0.000 0.894 65 A CB 0.302 19.253 19.000 -0.082 0.000 0.963 65 A HN -0.091 nan 8.150 nan 0.000 0.508 66 E N -0.590 119.586 120.200 -0.041 0.000 2.583 66 E HA 0.148 4.498 4.350 -0.000 0.000 0.213 66 E C 0.574 177.160 176.600 -0.023 0.000 0.989 66 E CA 0.088 56.470 56.400 -0.031 0.000 0.991 66 E CB 0.479 30.161 29.700 -0.030 0.000 1.040 66 E HN 0.548 nan 8.360 nan 0.000 0.481 67 R N -0.435 120.051 120.500 -0.024 0.000 2.487 67 R HA 0.239 4.579 4.340 -0.000 0.000 0.272 67 R C 1.598 177.883 176.300 -0.025 0.000 0.928 67 R CA 0.005 56.093 56.100 -0.020 0.000 1.077 67 R CB 0.473 30.764 30.300 -0.016 0.000 1.265 67 R HN -0.070 nan 8.270 nan 0.000 0.537 68 L N 0.684 121.887 121.223 -0.033 0.000 2.316 68 L HA 0.210 4.550 4.340 -0.000 0.000 0.207 68 L C 1.829 178.670 176.870 -0.048 0.000 1.070 68 L CA 1.372 56.185 54.840 -0.045 0.000 0.820 68 L CB 0.098 42.122 42.059 -0.059 0.000 0.992 68 L HN -0.071 nan 8.230 nan 0.000 0.466 69 K N 0.079 120.455 120.400 -0.039 0.000 2.439 69 K HA -0.052 4.268 4.320 -0.000 0.000 0.197 69 K C 0.074 176.662 176.600 -0.020 0.000 1.041 69 K CA 0.723 56.993 56.287 -0.029 0.000 0.970 69 K CB 0.261 32.750 32.500 -0.019 0.000 0.773 69 K HN 0.328 nan 8.250 nan 0.000 0.479 70 E N 1.112 121.299 120.200 -0.020 0.000 2.336 70 E HA 0.042 4.392 4.350 -0.000 0.000 0.214 70 E C 1.016 177.606 176.600 -0.017 0.000 1.144 70 E CA 0.066 56.457 56.400 -0.015 0.000 1.294 70 E CB 0.092 29.783 29.700 -0.014 0.000 1.263 70 E HN 0.510 nan 8.360 nan 0.000 0.439 71 I N -3.766 116.793 120.570 -0.018 0.000 5.347 71 I HA -0.005 4.165 4.170 -0.000 0.000 0.346 71 I C 0.352 176.463 176.117 -0.010 0.000 1.177 71 I CA -0.125 61.165 61.300 -0.017 0.000 1.553 71 I CB 0.303 38.291 38.000 -0.021 0.000 1.757 71 I HN -0.039 nan 8.210 nan 0.000 0.603 72 L N 2.004 123.219 121.223 -0.014 0.000 2.249 72 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 72 L C 2.264 179.136 176.870 0.004 0.000 1.090 72 L CA 1.797 56.634 54.840 -0.006 0.000 0.802 72 L CB -0.839 41.195 42.059 -0.041 0.000 0.947 72 L HN 0.451 nan 8.230 nan 0.000 0.453 73 E N 0.136 120.336 120.200 0.001 0.000 2.409 73 E HA -0.176 4.174 4.350 -0.000 0.000 0.198 73 E C 0.695 177.302 176.600 0.010 0.000 1.024 73 E CA 0.865 57.270 56.400 0.010 0.000 0.861 73 E CB 0.157 29.861 29.700 0.008 0.000 0.788 73 E HN 0.478 nan 8.360 nan 0.000 0.521 74 N N -0.375 118.329 118.700 0.006 0.000 2.204 74 N HA 0.164 4.904 4.740 -0.000 0.000 0.219 74 N C -1.289 174.227 175.510 0.010 0.000 1.151 74 N CA -0.200 52.853 53.050 0.005 0.000 0.867 74 N CB 1.039 39.523 38.487 -0.004 0.000 1.043 74 N HN -0.012 nan 8.380 nan 0.000 0.516 75 L N 1.206 122.445 121.223 0.027 0.000 2.415 75 L HA 0.424 4.764 4.340 -0.000 0.000 0.268 75 L C 0.260 177.184 176.870 0.091 0.000 0.984 75 L CA -0.475 54.401 54.840 0.060 0.000 0.853 75 L CB 0.884 42.987 42.059 0.072 0.000 1.215 75 L HN 0.098 nan 8.230 nan 0.000 0.419 76 T N 1.421 116.034 114.554 0.099 0.000 2.891 76 T HA 0.491 4.841 4.350 -0.000 0.000 0.294 76 T C 0.823 175.593 174.700 0.117 0.000 1.065 76 T CA -0.382 61.770 62.100 0.088 0.000 0.936 76 T CB 0.776 69.681 68.868 0.061 0.000 1.415 76 T HN 0.494 nan 8.240 nan 0.000 0.572 77 L N -1.056 120.204 121.223 0.062 0.000 2.641 77 L HA 0.253 4.593 4.340 -0.000 0.000 0.207 77 L C 0.241 177.127 176.870 0.026 0.000 1.049 77 L CA -0.012 54.834 54.840 0.010 0.000 0.866 77 L CB -0.175 41.871 42.059 -0.023 0.000 1.264 77 L HN 0.893 nan 8.230 nan 0.000 0.483 78 T N 3.059 117.635 114.554 0.038 0.000 1.523 78 T HA -0.171 4.179 4.350 -0.000 0.000 0.647 78 T C -0.407 174.307 174.700 0.025 0.000 0.953 78 T CA 0.428 62.549 62.100 0.035 0.000 3.437 78 T CB -0.817 68.076 68.868 0.042 0.000 1.965 78 T HN 0.011 nan 8.240 nan 0.000 0.376 79 I N 4.761 125.346 120.570 0.025 0.000 2.474 79 I HA 0.389 4.559 4.170 -0.000 0.000 0.294 79 I C -1.979 174.156 176.117 0.029 0.000 1.005 79 I CA -3.062 58.250 61.300 0.019 0.000 1.113 79 I CB 1.571 39.580 38.000 0.014 0.000 1.289 79 I HN 0.219 nan 8.210 nan 0.000 0.436 80 P HA 0.186 nan 4.420 nan 0.000 0.260 80 P C -0.950 176.382 177.300 0.052 0.000 1.207 80 P CA 0.244 63.366 63.100 0.036 0.000 0.780 80 P CB 0.357 32.073 31.700 0.027 0.000 0.789 81 V N 4.129 124.083 119.914 0.066 0.000 2.817 81 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 81 V C -0.006 176.160 176.094 0.121 0.000 1.151 81 V CA -0.840 61.521 62.300 0.100 0.000 0.929 81 V CB 2.554 34.424 31.823 0.079 0.000 1.030 81 V HN 0.411 nan 8.190 nan 0.000 0.427 82 R N 2.485 123.124 120.500 0.231 0.000 2.410 82 R HA 0.829 5.169 4.340 -0.000 0.000 0.288 82 R C -0.202 176.180 176.300 0.136 0.000 1.051 82 R CA 0.530 56.795 56.100 0.275 0.000 1.021 82 R CB 1.518 32.065 30.300 0.411 0.000 1.032 82 R HN 0.995 nan 8.270 nan 0.000 0.481 83 A N 1.483 124.321 122.820 0.031 0.000 2.765 83 A HA 0.670 4.989 4.320 -0.000 0.000 0.305 83 A C -0.162 177.392 177.584 -0.051 0.000 1.229 83 A CA -0.109 51.864 52.037 -0.106 0.000 0.653 83 A CB 1.139 20.091 19.000 -0.080 0.000 1.375 83 A HN 0.715 nan 8.150 nan 0.000 0.540 84 G N -1.584 107.178 108.800 -0.064 0.000 4.983 84 G HA2 0.476 4.436 3.960 -0.000 0.000 0.209 84 G HA3 0.476 4.436 3.960 -0.000 0.000 0.209 84 G C -0.058 174.822 174.900 -0.034 0.000 0.863 84 G CA 0.986 46.066 45.100 -0.033 0.000 0.793 84 G HN 0.666 nan 8.290 nan 0.000 0.341 85 E N -1.616 118.560 120.200 -0.040 0.000 2.926 85 E HA -0.124 4.226 4.350 -0.000 0.000 0.177 85 E C 1.066 177.646 176.600 -0.034 0.000 0.574 85 E CA 1.427 57.809 56.400 -0.031 0.000 2.516 85 E CB -0.887 28.799 29.700 -0.024 0.000 2.782 85 E HN 0.316 nan 8.360 nan 0.000 0.716 86 T N -0.310 114.217 114.554 -0.045 0.000 3.661 86 T HA 0.117 4.467 4.350 -0.000 0.000 0.243 86 T C -0.078 174.595 174.700 -0.045 0.000 0.931 86 T CA 0.237 62.317 62.100 -0.034 0.000 1.115 86 T CB 1.011 69.866 68.868 -0.022 0.000 1.115 86 T HN -0.114 nan 8.240 nan 0.000 0.378 87 K N 2.446 122.807 120.400 -0.065 0.000 2.249 87 K HA 0.489 4.809 4.320 -0.000 0.000 0.280 87 K C -0.721 175.795 176.600 -0.140 0.000 1.033 87 K CA -0.282 55.962 56.287 -0.072 0.000 0.946 87 K CB 0.176 32.644 32.500 -0.054 0.000 1.005 87 K HN 0.292 nan 8.250 nan 0.000 0.469 88 I N 4.636 125.138 120.570 -0.112 0.000 2.525 88 I HA 0.126 4.296 4.170 -0.000 0.000 0.301 88 I C 0.326 176.377 176.117 -0.109 0.000 0.992 88 I CA -0.929 60.279 61.300 -0.153 0.000 1.162 88 I CB 1.208 39.175 38.000 -0.054 0.000 1.332 88 I HN 0.709 nan 8.210 nan 0.000 0.458 89 Y N 2.935 123.241 120.300 0.010 0.000 2.766 89 Y HA 0.025 4.575 4.550 -0.000 0.000 0.341 89 Y C 1.517 177.419 175.900 0.004 0.000 1.217 89 Y CA 0.417 58.520 58.100 0.006 0.000 1.289 89 Y CB -0.570 37.894 38.460 0.006 0.000 1.060 89 Y HN 0.931 nan 8.280 nan 0.000 0.496 90 G N -0.125 108.743 108.800 0.112 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 0.120 175.051 174.900 0.052 0.000 1.039 90 G CA -0.233 44.911 45.100 0.073 0.000 0.719 90 G HN 0.781 nan 8.290 nan 0.000 0.491 91 S N -3.280 112.443 115.700 0.037 0.000 3.457 91 S HA -0.023 4.447 4.470 -0.000 0.000 0.661 91 S C 0.169 174.783 174.600 0.023 0.000 2.434 91 S CA 0.766 58.976 58.200 0.017 0.000 2.585 91 S CB -0.186 63.011 63.200 -0.005 0.000 0.323 91 S HN 2.175 nan 8.310 nan 0.000 1.673 92 V N 1.375 121.291 119.914 0.004 0.000 2.509 92 V HA 0.689 4.809 4.120 -0.000 0.000 0.289 92 V C 0.098 176.185 176.094 -0.011 0.000 1.026 92 V CA 0.747 63.051 62.300 0.006 0.000 0.872 92 V CB 1.145 32.978 31.823 0.017 0.000 1.017 92 V HN 1.690 nan 8.190 nan 0.000 0.436 93 T N 4.523 119.072 114.554 -0.008 0.000 2.919 93 T HA 0.690 5.040 4.350 -0.000 0.000 0.282 93 T C 1.642 176.339 174.700 -0.005 0.000 1.020 93 T CA 0.413 62.505 62.100 -0.014 0.000 0.994 93 T CB 1.825 70.684 68.868 -0.015 0.000 1.180 93 T HN 1.566 nan 8.240 nan 0.000 0.566 94 A N 1.721 124.539 122.820 -0.003 0.000 1.997 94 A HA -0.260 4.060 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 2.576 54.618 52.037 0.010 0.000 0.693 94 A CB -1.135 17.871 19.000 0.010 0.000 0.832 94 A HN 0.863 nan 8.150 nan 0.000 0.497 95 K N -0.312 120.092 120.400 0.006 0.000 1.988 95 K HA -0.221 4.099 4.320 -0.000 0.000 0.221 95 K C 1.592 178.194 176.600 0.004 0.000 1.053 95 K CA 1.875 58.166 56.287 0.006 0.000 0.959 95 K CB -1.003 31.500 32.500 0.004 0.000 0.728 95 K HN 0.661 nan 8.250 nan 0.000 0.447 96 D N 1.038 121.440 120.400 0.003 0.000 2.106 96 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 96 D C 1.576 177.874 176.300 -0.004 0.000 0.997 96 D CA 1.045 55.045 54.000 0.001 0.000 0.834 96 D CB -0.452 40.352 40.800 0.005 0.000 0.956 96 D HN 0.349 nan 8.370 nan 0.000 0.448 97 I N -0.079 120.490 120.570 -0.001 0.000 3.205 97 I HA 0.226 4.396 4.170 -0.000 0.000 0.283 97 I C 0.951 177.071 176.117 0.005 0.000 1.157 97 I CA -0.003 61.295 61.300 -0.003 0.000 1.675 97 I CB -0.587 37.417 38.000 0.007 0.000 1.241 97 I HN -0.079 nan 8.210 nan 0.000 0.669 98 A N 0.589 123.408 122.820 -0.001 0.000 2.442 98 A HA 0.042 4.362 4.320 -0.000 0.000 0.158 98 A C 1.901 179.482 177.584 -0.004 0.000 1.759 98 A CA -0.177 51.864 52.037 0.006 0.000 1.304 98 A CB 0.250 19.261 19.000 0.019 0.000 1.570 98 A HN 0.360 nan 8.150 nan 0.000 0.440 99 E N 0.792 120.986 120.200 -0.009 0.000 2.083 99 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 99 E C 1.578 178.164 176.600 -0.023 0.000 0.950 99 E CA 0.897 57.291 56.400 -0.011 0.000 0.849 99 E CB -0.009 29.687 29.700 -0.006 0.000 0.827 99 E HN 0.431 nan 8.360 nan 0.000 0.465 100 A N 1.089 123.890 122.820 -0.031 0.000 2.250 100 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 100 A C 1.463 178.986 177.584 -0.102 0.000 1.254 100 A CA 0.332 52.340 52.037 -0.049 0.000 0.858 100 A CB -0.264 18.715 19.000 -0.036 0.000 0.820 100 A HN 0.286 nan 8.150 nan 0.000 0.484 101 L N -2.510 118.657 121.223 -0.094 0.000 3.217 101 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 101 L C 1.383 178.209 176.870 -0.073 0.000 1.202 101 L CA 1.127 55.881 54.840 -0.143 0.000 1.027 101 L CB 0.187 42.170 42.059 -0.126 0.000 1.427 101 L HN 0.122 nan 8.230 nan 0.000 0.600 102 S N -0.811 114.866 115.700 -0.040 0.000 2.539 102 S HA 0.318 4.788 4.470 -0.000 0.000 0.221 102 S C 1.292 175.890 174.600 -0.004 0.000 0.987 102 S CA 0.004 58.196 58.200 -0.013 0.000 0.929 102 S CB 0.015 63.212 63.200 -0.005 0.000 0.832 102 S HN 0.539 nan 8.310 nan 0.000 0.492 103 R N -0.500 119.993 120.500 -0.011 0.000 2.504 103 R HA 0.288 4.628 4.340 -0.000 0.000 0.341 103 R C 1.599 177.905 176.300 0.010 0.000 0.905 103 R CA -0.043 56.059 56.100 0.003 0.000 1.133 103 R CB -0.041 30.260 30.300 0.000 0.000 1.704 103 R HN 0.276 nan 8.270 nan 0.000 0.503 104 Q N 0.073 119.866 119.800 -0.012 0.000 2.200 104 Q HA 0.055 4.395 4.340 -0.000 0.000 0.197 104 Q C 1.020 177.117 176.000 0.161 0.000 0.953 104 Q CA 1.147 56.955 55.803 0.008 0.000 0.851 104 Q CB 0.424 29.084 28.738 -0.129 0.000 0.938 104 Q HN 0.525 nan 8.270 nan 0.000 0.488 105 H N -2.494 116.575 119.070 -0.003 0.000 2.481 105 H HA 0.288 4.844 4.556 -0.000 0.000 0.291 105 H C 0.456 175.780 175.328 -0.007 0.000 1.009 105 H CA 0.225 56.269 56.048 -0.006 0.000 1.282 105 H CB 1.460 31.216 29.762 -0.010 0.000 1.457 105 H HN 0.432 nan 8.280 nan 0.000 0.525 106 G N 0.985 109.854 108.800 0.114 0.000 2.148 106 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.120 106 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.120 106 G C -0.298 174.625 174.900 0.039 0.000 1.034 106 G CA 0.102 45.236 45.100 0.057 0.000 0.710 106 G HN 0.254 nan 8.290 nan 0.000 0.495 107 V N -1.656 118.279 119.914 0.036 0.000 3.113 107 V HA 0.904 5.024 4.120 -0.000 0.000 0.316 107 V C 0.335 176.430 176.094 0.002 0.000 1.125 107 V CA -0.900 61.410 62.300 0.015 0.000 1.026 107 V CB 1.675 33.506 31.823 0.013 0.000 1.080 107 V HN 0.200 nan 8.190 nan 0.000 0.444 108 T N 3.020 117.573 114.554 -0.003 0.000 2.767 108 T HA 0.723 5.073 4.350 -0.000 0.000 0.284 108 T C -0.555 174.143 174.700 -0.003 0.000 0.973 108 T CA 0.108 62.209 62.100 0.002 0.000 0.996 108 T CB 0.532 69.407 68.868 0.013 0.000 0.927 108 T HN 0.506 nan 8.240 nan 0.000 0.456 109 I N 2.517 123.093 120.570 0.010 0.000 2.437 109 I HA 0.308 4.478 4.170 -0.000 0.000 0.279 109 I C -0.021 176.148 176.117 0.088 0.000 1.028 109 I CA -1.085 60.233 61.300 0.030 0.000 1.142 109 I CB 0.718 38.722 38.000 0.007 0.000 1.266 109 I HN 0.367 nan 8.210 nan 0.000 0.461 110 D N 8.174 128.667 120.400 0.154 0.000 2.563 110 D HA -0.020 4.620 4.640 -0.000 0.000 0.229 110 D C -1.379 174.982 176.300 0.101 0.000 1.159 110 D CA -0.686 53.395 54.000 0.135 0.000 0.869 110 D CB 0.614 41.517 40.800 0.171 0.000 1.203 110 D HN 0.376 nan 8.370 nan 0.000 0.478 111 P HA 0.043 nan 4.420 nan 0.000 0.255 111 P C 0.443 177.749 177.300 0.010 0.000 1.248 111 P CA 0.523 63.641 63.100 0.030 0.000 0.807 111 P CB 0.614 32.325 31.700 0.018 0.000 1.150 112 K N -0.530 119.870 120.400 -0.001 0.000 2.403 112 K HA 0.210 4.530 4.320 -0.000 0.000 0.199 112 K C 1.532 178.075 176.600 -0.096 0.000 1.199 112 K CA 0.092 56.357 56.287 -0.037 0.000 0.924 112 K CB 0.212 32.692 32.500 -0.033 0.000 1.137 112 K HN 0.013 nan 8.250 nan 0.000 0.510 113 R N 1.777 122.186 120.500 -0.152 0.000 2.346 113 R HA 0.168 4.508 4.340 -0.000 0.000 0.208 113 R C 1.671 177.664 176.300 -0.511 0.000 1.052 113 R CA 0.176 56.008 56.100 -0.447 0.000 1.116 113 R CB -0.300 29.543 30.300 -0.761 0.000 1.003 113 R HN 0.185 nan 8.270 nan 0.000 0.482 114 L N -0.054 121.076 121.223 -0.155 0.000 2.307 114 L HA 0.114 4.454 4.340 -0.000 0.000 0.211 114 L C 0.940 177.787 176.870 -0.039 0.000 1.099 114 L CA 0.586 55.414 54.840 -0.018 0.000 0.816 114 L CB -0.375 41.705 42.059 0.036 0.000 0.952 114 L HN 0.181 nan 8.230 nan 0.000 0.455 115 A N 0.843 123.620 122.820 -0.072 0.000 2.739 115 A HA -0.215 4.105 4.320 -0.000 0.000 0.296 115 A C -0.056 177.508 177.584 -0.033 0.000 1.488 115 A CA 0.337 52.343 52.037 -0.051 0.000 0.746 115 A CB -2.171 16.801 19.000 -0.046 0.000 1.047 115 A HN 0.242 nan 8.150 nan 0.000 0.477 116 L N 0.776 121.979 121.223 -0.033 0.000 2.321 116 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 116 L C 1.411 178.256 176.870 -0.042 0.000 1.050 116 L CA 0.524 55.341 54.840 -0.038 0.000 0.893 116 L CB 0.498 42.538 42.059 -0.032 0.000 1.272 116 L HN 0.609 nan 8.230 nan 0.000 0.435 117 E N 2.805 122.979 120.200 -0.044 0.000 2.012 117 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 117 E C -0.077 176.498 176.600 -0.041 0.000 1.007 117 E CA 1.123 57.500 56.400 -0.038 0.000 0.816 117 E CB 0.070 29.749 29.700 -0.034 0.000 0.762 117 E HN 0.371 nan 8.360 nan 0.000 0.451 118 K N 1.081 121.447 120.400 -0.056 0.000 2.270 118 K HA 0.251 4.571 4.320 -0.000 0.000 0.255 118 K C -2.377 174.176 176.600 -0.079 0.000 0.936 118 K CA -2.441 53.811 56.287 -0.057 0.000 0.809 118 K CB 1.983 34.451 32.500 -0.054 0.000 1.131 118 K HN -0.006 nan 8.250 nan 0.000 0.427 119 P HA -0.057 nan 4.420 nan 0.000 0.297 119 P C 0.393 177.642 177.300 -0.086 0.000 1.544 119 P CA 0.659 63.722 63.100 -0.061 0.000 0.798 119 P CB -0.476 31.206 31.700 -0.030 0.000 1.757 120 I N -2.204 118.273 120.570 -0.154 0.000 4.879 120 I HA -0.455 3.715 4.170 -0.000 0.000 0.039 120 I C 0.777 176.832 176.117 -0.102 0.000 0.634 120 I CA 1.481 62.645 61.300 -0.228 0.000 0.345 120 I CB -1.518 36.355 38.000 -0.212 0.000 0.398 120 I HN 0.171 nan 8.210 nan 0.000 0.151 121 K N 1.458 121.837 120.400 -0.035 0.000 3.239 121 K HA -0.159 4.161 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 1.208 57.493 56.287 -0.002 0.000 0.769 121 K CB -0.612 31.881 32.500 -0.012 0.000 1.305 121 K HN 0.492 nan 8.250 nan 0.000 0.469 122 E N 0.820 121.079 120.200 0.097 0.000 3.575 122 E HA 0.036 4.386 4.350 -0.000 0.000 0.390 122 E C -0.895 175.839 176.600 0.224 0.000 1.009 122 E CA -0.315 56.171 56.400 0.143 0.000 0.750 122 E CB 0.552 30.362 29.700 0.183 0.000 1.339 122 E HN 0.253 nan 8.360 nan 0.000 0.475 123 L N 2.867 124.148 121.223 0.098 0.000 2.534 123 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 123 L C 1.000 177.860 176.870 -0.017 0.000 1.178 123 L CA 0.760 55.642 54.840 0.071 0.000 0.907 123 L CB 0.336 42.409 42.059 0.022 0.000 1.164 123 L HN 0.658 nan 8.230 nan 0.000 0.482 124 G N 2.647 111.394 108.800 -0.087 0.000 2.430 124 G HA2 0.204 4.164 3.960 -0.000 0.000 0.300 124 G HA3 0.204 4.164 3.960 -0.000 0.000 0.300 124 G C -1.236 173.466 174.900 -0.329 0.000 1.330 124 G CA -0.691 44.237 45.100 -0.286 0.000 0.813 124 G HN 0.379 nan 8.290 nan 0.000 0.487 125 E N 0.989 120.999 120.200 -0.316 0.000 1.774 125 E HA 0.098 4.448 4.350 -0.000 0.000 0.265 125 E C -0.917 175.561 176.600 -0.204 0.000 1.207 125 E CA 0.164 56.452 56.400 -0.186 0.000 1.054 125 E CB -0.098 29.529 29.700 -0.121 0.000 1.074 125 E HN 0.430 nan 8.360 nan 0.000 0.433 126 Y N 0.939 121.244 120.300 0.007 0.000 2.650 126 Y HA 0.102 4.652 4.550 -0.000 0.000 0.343 126 Y C 0.409 176.317 175.900 0.013 0.000 1.078 126 Y CA -0.731 57.374 58.100 0.009 0.000 1.356 126 Y CB 0.665 39.130 38.460 0.008 0.000 1.204 126 Y HN 0.073 nan 8.280 nan 0.000 0.508 127 V N 6.220 126.230 119.914 0.159 0.000 2.387 127 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 127 V C 0.207 176.367 176.094 0.110 0.000 1.054 127 V CA -0.009 62.355 62.300 0.105 0.000 0.967 127 V CB -0.182 31.679 31.823 0.064 0.000 1.036 127 V HN 0.614 nan 8.190 nan 0.000 0.481 128 L N 3.991 125.270 121.223 0.093 0.000 2.760 128 L HA 0.780 5.120 4.340 -0.000 0.000 0.213 128 L C 0.447 177.359 176.870 0.070 0.000 2.003 128 L CA -0.036 54.849 54.840 0.074 0.000 2.737 128 L CB 0.953 43.047 42.059 0.058 0.000 2.794 128 L HN 0.609 nan 8.230 nan 0.000 0.633 129 T N -2.004 112.596 114.554 0.078 0.000 2.977 129 T HA 0.270 4.620 4.350 -0.000 0.000 0.345 129 T C -1.284 173.502 174.700 0.143 0.000 1.562 129 T CA -0.478 61.681 62.100 0.098 0.000 1.090 129 T CB 0.901 69.810 68.868 0.069 0.000 1.383 129 T HN 0.207 nan 8.240 nan 0.000 0.484 130 Y N 2.627 122.937 120.300 0.017 0.000 2.883 130 Y HA 0.774 5.323 4.550 -0.000 0.000 0.483 130 Y C 0.425 176.341 175.900 0.026 0.000 1.442 130 Y CA -0.193 57.917 58.100 0.018 0.000 2.027 130 Y CB 0.380 38.851 38.460 0.018 0.000 1.757 130 Y HN 0.713 nan 8.280 nan 0.000 0.680 131 K N 0.487 120.588 120.400 -0.499 0.000 2.740 131 K HA 0.248 4.568 4.320 -0.000 0.000 0.279 131 K C -3.216 173.183 176.600 -0.336 0.000 1.038 131 K CA -1.306 54.784 56.287 -0.328 0.000 0.887 131 K CB 1.794 34.118 32.500 -0.293 0.000 1.411 131 K HN 0.273 nan 8.250 nan 0.000 0.381 132 P HA 0.318 nan 4.420 nan 0.000 0.338 132 P C -0.448 177.098 177.300 0.411 0.000 1.273 132 P CA 0.137 63.309 63.100 0.120 0.000 0.778 132 P CB 0.240 31.944 31.700 0.007 0.000 1.452 133 H N -2.913 116.157 119.070 0.000 0.000 1.452 133 H HA -0.203 4.353 4.556 -0.000 0.000 0.090 133 H C -1.590 173.757 175.328 0.031 0.000 1.871 133 H CA -0.608 55.449 56.048 0.015 0.000 1.901 133 H CB -3.299 26.473 29.762 0.016 0.000 2.257 133 H HN 0.222 nan 8.280 nan 0.000 0.961 134 P HA -0.039 nan 4.420 nan 0.000 0.255 134 P C -0.561 176.753 177.300 0.023 0.000 1.151 134 P CA 1.068 64.153 63.100 -0.025 0.000 0.767 134 P CB 0.223 31.861 31.700 -0.104 0.000 0.736 135 E N 1.311 121.541 120.200 0.051 0.000 2.373 135 E HA 0.324 4.674 4.350 -0.000 0.000 0.263 135 E C -0.242 176.402 176.600 0.074 0.000 1.073 135 E CA -0.643 55.806 56.400 0.082 0.000 0.894 135 E CB 0.893 30.633 29.700 0.067 0.000 1.008 135 E HN 0.160 nan 8.360 nan 0.000 0.420 136 V N 3.100 123.079 119.914 0.108 0.000 2.385 136 V HA 0.286 4.406 4.120 -0.000 0.000 0.277 136 V C -2.560 173.575 176.094 0.067 0.000 1.012 136 V CA -2.410 59.926 62.300 0.060 0.000 0.832 136 V CB 1.487 33.315 31.823 0.009 0.000 1.028 136 V HN 0.521 nan 8.190 nan 0.000 0.436 137 P HA 0.216 nan 4.420 nan 0.000 0.259 137 P C 0.055 177.383 177.300 0.048 0.000 1.635 137 P CA 0.118 63.252 63.100 0.056 0.000 1.199 137 P CB -0.259 31.468 31.700 0.045 0.000 1.850 138 I N 1.203 121.804 120.570 0.050 0.000 2.533 138 I HA 0.107 4.277 4.170 -0.000 0.000 0.284 138 I C 1.195 177.345 176.117 0.054 0.000 1.109 138 I CA -0.080 61.243 61.300 0.039 0.000 1.412 138 I CB 0.087 38.101 38.000 0.024 0.000 1.396 138 I HN 0.233 nan 8.210 nan 0.000 0.543 139 Q N 5.233 125.064 119.800 0.052 0.000 2.259 139 Q HA 0.509 4.848 4.340 -0.000 0.000 0.246 139 Q C -1.300 174.742 176.000 0.069 0.000 0.920 139 Q CA -0.868 54.973 55.803 0.063 0.000 0.895 139 Q CB 1.601 30.369 28.738 0.049 0.000 1.220 139 Q HN 0.583 nan 8.270 nan 0.000 0.439 140 L N 3.547 124.828 121.223 0.097 0.000 2.377 140 L HA 0.407 4.747 4.340 -0.000 0.000 0.270 140 L C -1.561 175.367 176.870 0.096 0.000 0.991 140 L CA -0.146 54.756 54.840 0.103 0.000 0.851 140 L CB 1.311 43.450 42.059 0.135 0.000 1.218 140 L HN 0.502 nan 8.230 nan 0.000 0.420 141 K N 5.437 125.872 120.400 0.058 0.000 2.263 141 K HA 0.537 4.857 4.320 -0.000 0.000 0.282 141 K C -0.841 175.783 176.600 0.041 0.000 1.089 141 K CA -0.585 55.722 56.287 0.033 0.000 0.907 141 K CB 1.161 33.674 32.500 0.022 0.000 1.148 141 K HN 0.495 nan 8.250 nan 0.000 0.470 142 V N -0.004 119.938 119.914 0.047 0.000 2.435 142 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 142 V C 0.163 176.272 176.094 0.026 0.000 1.030 142 V CA -0.694 61.637 62.300 0.052 0.000 0.881 142 V CB 1.318 33.197 31.823 0.093 0.000 0.983 142 V HN 0.695 nan 8.190 nan 0.000 0.445 143 S N 2.856 118.571 115.700 0.025 0.000 3.132 143 S HA 0.913 5.383 4.470 -0.000 0.000 0.322 143 S C -0.827 173.784 174.600 0.019 0.000 1.124 143 S CA -0.190 58.019 58.200 0.015 0.000 0.906 143 S CB 1.992 65.199 63.200 0.012 0.000 1.349 143 S HN 0.912 nan 8.310 nan 0.000 0.686 144 V N 0.229 120.153 119.914 0.017 0.000 3.040 144 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 144 V C -1.084 175.024 176.094 0.024 0.000 1.115 144 V CA -0.710 61.603 62.300 0.022 0.000 0.998 144 V CB 1.168 32.999 31.823 0.013 0.000 1.042 144 V HN 0.975 nan 8.190 nan 0.000 0.433 145 V N 0.599 120.532 119.914 0.031 0.000 2.838 145 V HA 0.446 4.566 4.120 -0.000 0.000 0.415 145 V C -0.275 175.839 176.094 0.033 0.000 0.682 145 V CA 0.167 62.484 62.300 0.029 0.000 1.944 145 V CB -0.469 31.366 31.823 0.021 0.000 2.451 145 V HN 2.265 nan 8.190 nan 0.000 0.482 146 A N 0.000 122.841 122.820 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