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 1bu5_1_B DATA FIRST_RESID 2 DATA SEQUENCE PKALIVYGST TGNTEYTAET IARELADAGY EVDSRDAASV EAGGLFEGFD DATA SEQUENCE LVLLGCSTWG DDSIELQDDF IPLFDSLEET GAQGRKVACF GCGDSSYEYF DATA SEQUENCE CGAVDAIEEK LKNLGAEIVQ DGLRIDGDPR AARDDIVGWA HDVRGAI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.267 177.300 -0.056 0.000 1.155 2 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 2 P CB 0.000 31.539 31.700 -0.268 0.000 0.726 3 K N 0.283 120.748 120.400 0.109 0.000 2.244 3 K HA 0.828 5.147 4.320 -0.001 0.000 0.260 3 K C -0.746 176.137 176.600 0.472 0.000 0.951 3 K CA -0.550 55.892 56.287 0.257 0.000 0.826 3 K CB 2.301 34.874 32.500 0.122 0.000 1.108 3 K HN 0.630 nan 8.250 nan 0.000 0.433 4 A N 2.852 125.951 122.820 0.465 0.000 2.365 4 A HA 0.591 4.910 4.320 -0.001 0.000 0.318 4 A C -1.540 176.062 177.584 0.030 0.000 1.091 4 A CA -0.743 51.452 52.037 0.263 0.000 0.763 4 A CB 0.969 20.021 19.000 0.086 0.000 1.248 4 A HN 0.605 nan 8.150 nan 0.000 0.442 5 L N 2.895 123.880 121.223 -0.397 0.000 2.307 5 L HA 0.721 5.061 4.340 -0.001 0.000 0.284 5 L C -1.028 175.681 176.870 -0.268 0.000 1.023 5 L CA -0.227 54.197 54.840 -0.692 0.000 0.810 5 L CB 0.864 42.115 42.059 -1.348 0.000 1.231 5 L HN 0.569 nan 8.230 nan 0.000 0.423 6 I N 6.048 126.561 120.570 -0.094 0.000 2.410 6 I HA 0.424 4.594 4.170 -0.001 0.000 0.286 6 I C -0.997 175.201 176.117 0.135 0.000 1.009 6 I CA -0.786 60.572 61.300 0.097 0.000 1.111 6 I CB 1.816 39.933 38.000 0.196 0.000 1.262 6 I HN 0.268 nan 8.210 nan 0.000 0.443 7 V N 7.272 127.276 119.914 0.150 0.000 2.448 7 V HA 0.450 4.570 4.120 -0.001 0.000 0.295 7 V C -0.911 175.332 176.094 0.247 0.000 1.025 7 V CA -0.713 61.640 62.300 0.088 0.000 0.859 7 V CB 1.367 33.206 31.823 0.026 0.000 0.988 7 V HN 0.604 nan 8.190 nan 0.000 0.431 8 Y N 1.675 122.097 120.300 0.203 0.000 2.512 8 Y HA 0.916 5.466 4.550 -0.001 0.000 0.348 8 Y C 0.133 176.180 175.900 0.245 0.000 0.990 8 Y CA -1.464 56.762 58.100 0.210 0.000 1.033 8 Y CB 1.997 40.581 38.460 0.206 0.000 1.259 8 Y HN 0.645 nan 8.280 nan 0.000 0.461 9 G N 1.288 110.341 108.800 0.421 0.000 2.384 9 G HA2 0.474 4.433 3.960 -0.001 0.000 0.316 9 G HA3 0.474 4.433 3.960 -0.001 0.000 0.316 9 G C -1.359 173.727 174.900 0.310 0.000 1.160 9 G CA -0.712 44.592 45.100 0.341 0.000 0.936 9 G HN 0.712 nan 8.290 nan 0.000 0.455 10 S N 1.372 117.269 115.700 0.328 0.000 2.557 10 S HA 0.636 5.106 4.470 -0.001 0.000 0.291 10 S C 0.795 175.504 174.600 0.182 0.000 1.116 10 S CA -0.538 57.825 58.200 0.270 0.000 0.992 10 S CB 1.889 65.256 63.200 0.278 0.000 1.028 10 S HN 0.395 nan 8.310 nan 0.000 0.484 11 T N 2.050 116.699 114.554 0.159 0.000 3.071 11 T HA 0.044 4.394 4.350 -0.001 0.000 0.239 11 T C 1.900 176.644 174.700 0.074 0.000 0.997 11 T CA 1.078 63.200 62.100 0.037 0.000 1.134 11 T CB -0.272 68.497 68.868 -0.166 0.000 0.928 11 T HN 0.782 nan 8.240 nan 0.000 0.453 12 T N -1.070 113.575 114.554 0.152 0.000 3.065 12 T HA 0.433 4.782 4.350 -0.001 0.000 0.252 12 T C 1.744 176.501 174.700 0.094 0.000 1.099 12 T CA 1.023 63.195 62.100 0.121 0.000 1.063 12 T CB 0.179 69.143 68.868 0.159 0.000 0.948 12 T HN 0.528 nan 8.240 nan 0.000 0.506 13 G N 1.269 110.131 108.800 0.102 0.000 2.218 13 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.216 13 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.216 13 G C 0.929 175.881 174.900 0.086 0.000 0.994 13 G CA 0.197 45.347 45.100 0.083 0.000 0.637 13 G HN 0.424 nan 8.290 nan 0.000 0.505 14 N N 0.778 119.531 118.700 0.089 0.000 2.106 14 N HA -0.032 4.708 4.740 -0.001 0.000 0.188 14 N C 2.245 177.828 175.510 0.123 0.000 1.029 14 N CA 1.989 55.090 53.050 0.086 0.000 0.848 14 N CB -0.631 37.891 38.487 0.059 0.000 1.007 14 N HN 0.420 nan 8.380 nan 0.000 0.423 15 T N 0.845 115.464 114.554 0.107 0.000 2.821 15 T HA -0.116 4.234 4.350 -0.001 0.000 0.267 15 T C 1.734 176.446 174.700 0.020 0.000 1.046 15 T CA 1.039 63.214 62.100 0.125 0.000 1.139 15 T CB -0.049 68.898 68.868 0.131 0.000 0.871 15 T HN 0.419 nan 8.240 nan 0.000 0.454 16 E N 0.082 120.223 120.200 -0.098 0.000 2.077 16 E HA -0.210 4.140 4.350 -0.001 0.000 0.193 16 E C 1.988 178.431 176.600 -0.260 0.000 0.989 16 E CA 1.099 57.236 56.400 -0.439 0.000 0.800 16 E CB -0.302 29.256 29.700 -0.237 0.000 0.746 16 E HN 0.674 nan 8.360 nan 0.000 0.452 17 Y N 1.276 121.480 120.300 -0.159 0.000 2.224 17 Y HA -0.184 4.365 4.550 -0.000 0.000 0.289 17 Y C 2.254 178.075 175.900 -0.131 0.000 1.146 17 Y CA 2.204 60.235 58.100 -0.115 0.000 1.182 17 Y CB -0.514 37.908 38.460 -0.064 0.000 0.983 17 Y HN 0.015 nan 8.280 nan 0.000 0.524 18 T N 0.861 115.370 114.554 -0.074 0.000 2.708 18 T HA -0.197 4.152 4.350 -0.001 0.000 0.266 18 T C 2.157 176.610 174.700 -0.411 0.000 1.037 18 T CA 1.617 63.591 62.100 -0.210 0.000 1.146 18 T CB -0.872 67.973 68.868 -0.038 0.000 0.865 18 T HN 0.504 nan 8.240 nan 0.000 0.435 19 A N 1.369 124.013 122.820 -0.293 0.000 1.908 19 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 19 A C 2.192 179.616 177.584 -0.265 0.000 1.181 19 A CA 1.968 53.834 52.037 -0.285 0.000 0.627 19 A CB -0.645 18.283 19.000 -0.119 0.000 0.818 19 A HN 0.549 nan 8.150 nan 0.000 0.445 20 E N -1.117 118.907 120.200 -0.293 0.000 2.150 20 E HA -0.093 4.257 4.350 -0.001 0.000 0.193 20 E C 2.045 178.478 176.600 -0.278 0.000 0.985 20 E CA 1.536 57.794 56.400 -0.237 0.000 0.814 20 E CB -0.099 29.482 29.700 -0.200 0.000 0.752 20 E HN 0.635 nan 8.360 nan 0.000 0.466 21 T N 0.486 114.788 114.554 -0.419 0.000 2.857 21 T HA -0.048 4.302 4.350 -0.001 0.000 0.266 21 T C 1.856 176.414 174.700 -0.236 0.000 1.048 21 T CA 0.750 62.630 62.100 -0.368 0.000 1.139 21 T CB -0.067 68.499 68.868 -0.503 0.000 0.874 21 T HN 0.114 nan 8.240 nan 0.000 0.455 22 I N 1.450 121.863 120.570 -0.263 0.000 2.252 22 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 22 I C 2.981 179.007 176.117 -0.151 0.000 1.102 22 I CA 0.889 62.074 61.300 -0.191 0.000 1.385 22 I CB -0.551 37.286 38.000 -0.271 0.000 1.064 22 I HN 0.169 nan 8.210 nan 0.000 0.414 23 A N 0.885 123.622 122.820 -0.138 0.000 1.892 23 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 23 A C 2.482 180.031 177.584 -0.059 0.000 1.188 23 A CA 1.757 53.748 52.037 -0.076 0.000 0.631 23 A CB -0.695 18.284 19.000 -0.036 0.000 0.822 23 A HN 0.291 nan 8.150 nan 0.000 0.447 24 R N -0.687 119.771 120.500 -0.069 0.000 2.081 24 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 24 R C 1.953 178.233 176.300 -0.034 0.000 1.131 24 R CA 1.520 57.594 56.100 -0.044 0.000 0.960 24 R CB -0.253 30.012 30.300 -0.058 0.000 0.856 24 R HN 0.564 nan 8.270 nan 0.000 0.436 25 E N 0.536 120.705 120.200 -0.052 0.000 2.150 25 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 25 E C 2.096 178.676 176.600 -0.033 0.000 0.985 25 E CA 0.807 57.189 56.400 -0.031 0.000 0.814 25 E CB -0.075 29.606 29.700 -0.031 0.000 0.752 25 E HN 0.387 nan 8.360 nan 0.000 0.466 26 L N 0.163 121.336 121.223 -0.083 0.000 2.095 26 L HA -0.026 4.314 4.340 -0.001 0.000 0.204 26 L C 2.534 179.458 176.870 0.090 0.000 1.080 26 L CA 0.810 55.572 54.840 -0.130 0.000 0.759 26 L CB -0.477 41.358 42.059 -0.374 0.000 0.914 26 L HN 0.038 nan 8.230 nan 0.000 0.439 27 A N 0.207 123.065 122.820 0.064 0.000 1.908 27 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 27 A C 1.855 179.491 177.584 0.087 0.000 1.181 27 A CA 2.085 54.180 52.037 0.097 0.000 0.627 27 A CB -0.554 18.481 19.000 0.059 0.000 0.818 27 A HN 0.346 nan 8.150 nan 0.000 0.445 28 D N 0.152 120.587 120.400 0.059 0.000 2.144 28 D HA -0.033 4.607 4.640 -0.001 0.000 0.199 28 D C 1.736 178.078 176.300 0.071 0.000 0.984 28 D CA 1.469 55.500 54.000 0.052 0.000 0.834 28 D CB -0.352 40.470 40.800 0.037 0.000 0.955 28 D HN 0.437 nan 8.370 nan 0.000 0.465 29 A N -0.604 122.280 122.820 0.107 0.000 2.291 29 A HA 0.469 4.788 4.320 -0.001 0.000 0.220 29 A C 1.709 179.370 177.584 0.128 0.000 1.262 29 A CA 0.896 53.009 52.037 0.127 0.000 0.867 29 A CB -0.515 18.586 19.000 0.169 0.000 0.888 29 A HN 0.250 nan 8.150 nan 0.000 0.487 30 G N -2.115 106.744 108.800 0.097 0.000 2.217 30 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.246 30 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.246 30 G C 0.110 175.016 174.900 0.010 0.000 0.990 30 G CA 0.251 45.364 45.100 0.022 0.000 0.627 30 G HN 0.428 nan 8.290 nan 0.000 0.522 31 Y N 1.632 121.934 120.300 0.004 0.000 2.379 31 Y HA 0.428 4.978 4.550 -0.000 0.000 0.337 31 Y C 0.980 176.898 175.900 0.030 0.000 1.238 31 Y CA 0.230 58.340 58.100 0.017 0.000 1.405 31 Y CB 0.623 39.094 38.460 0.018 0.000 1.310 31 Y HN 0.452 nan 8.280 nan 0.000 0.569 32 E N 1.164 121.477 120.200 0.188 0.000 2.146 32 E HA 0.548 4.898 4.350 -0.001 0.000 0.282 32 E C -1.780 174.951 176.600 0.218 0.000 0.989 32 E CA -0.578 55.912 56.400 0.150 0.000 0.799 32 E CB 0.854 30.613 29.700 0.097 0.000 1.088 32 E HN 0.299 nan 8.360 nan 0.000 0.397 33 V N 3.581 123.601 119.914 0.175 0.000 2.513 33 V HA 0.335 4.455 4.120 -0.001 0.000 0.299 33 V C -0.608 175.572 176.094 0.142 0.000 1.035 33 V CA -0.857 61.536 62.300 0.155 0.000 0.889 33 V CB 1.808 33.687 31.823 0.093 0.000 0.988 33 V HN 0.813 nan 8.190 nan 0.000 0.440 34 D N 2.575 123.057 120.400 0.137 0.000 2.471 34 D HA 0.311 4.950 4.640 -0.001 0.000 0.245 34 D C -0.680 175.654 176.300 0.056 0.000 1.116 34 D CA 0.032 54.103 54.000 0.120 0.000 0.853 34 D CB 1.962 42.880 40.800 0.196 0.000 1.123 34 D HN 0.526 nan 8.370 nan 0.000 0.540 35 S N 4.394 120.148 115.700 0.090 0.000 2.438 35 S HA 0.573 5.043 4.470 -0.001 0.000 0.316 35 S C -0.447 174.229 174.600 0.128 0.000 1.084 35 S CA -0.699 57.586 58.200 0.142 0.000 1.107 35 S CB 0.479 63.782 63.200 0.172 0.000 0.981 35 S HN 0.376 nan 8.310 nan 0.000 0.466 36 R N 2.906 123.424 120.500 0.030 0.000 2.686 36 R HA 0.357 4.697 4.340 -0.001 0.000 0.286 36 R C -1.273 174.728 176.300 -0.498 0.000 0.969 36 R CA -0.966 55.063 56.100 -0.119 0.000 0.898 36 R CB 1.279 31.523 30.300 -0.095 0.000 1.183 36 R HN 0.612 nan 8.270 nan 0.000 0.456 37 D N 1.486 121.576 120.400 -0.518 0.000 2.350 37 D HA 0.095 4.735 4.640 -0.001 0.000 0.249 37 D C 0.845 176.922 176.300 -0.372 0.000 1.119 37 D CA 0.078 53.645 54.000 -0.722 0.000 0.886 37 D CB 1.717 42.340 40.800 -0.294 0.000 1.195 37 D HN 0.633 nan 8.370 nan 0.000 0.437 38 A N 3.856 126.489 122.820 -0.312 0.000 2.076 38 A HA -0.072 4.247 4.320 -0.001 0.000 0.220 38 A C 2.032 179.535 177.584 -0.135 0.000 1.160 38 A CA 1.755 53.678 52.037 -0.191 0.000 0.653 38 A CB -0.396 18.523 19.000 -0.135 0.000 0.801 38 A HN 0.656 nan 8.150 nan 0.000 0.455 39 A N 0.125 122.884 122.820 -0.102 0.000 2.015 39 A HA -0.023 4.296 4.320 -0.001 0.000 0.219 39 A C 2.243 179.789 177.584 -0.063 0.000 1.163 39 A CA 1.903 53.902 52.037 -0.063 0.000 0.646 39 A CB -0.577 18.400 19.000 -0.038 0.000 0.806 39 A HN 1.048 nan 8.150 nan 0.000 0.448 40 S N -0.909 114.747 115.700 -0.074 0.000 2.557 40 S HA 0.348 4.818 4.470 -0.001 0.000 0.223 40 S C 0.393 174.959 174.600 -0.056 0.000 0.969 40 S CA 0.173 58.339 58.200 -0.056 0.000 0.927 40 S CB -0.915 62.254 63.200 -0.050 0.000 0.806 40 S HN 0.867 nan 8.310 nan 0.000 0.489 41 V N -1.641 118.227 119.914 -0.076 0.000 2.975 41 V HA 0.663 4.782 4.120 -0.001 0.000 0.318 41 V C -0.495 175.557 176.094 -0.070 0.000 1.077 41 V CA -0.954 61.306 62.300 -0.067 0.000 1.000 41 V CB 1.695 33.470 31.823 -0.080 0.000 1.066 41 V HN 0.275 nan 8.190 nan 0.000 0.452 42 E N 0.948 121.112 120.200 -0.059 0.000 2.176 42 E HA 0.632 4.982 4.350 -0.001 0.000 0.267 42 E C 0.737 177.283 176.600 -0.091 0.000 0.893 42 E CA -0.226 56.134 56.400 -0.067 0.000 0.761 42 E CB 2.166 31.837 29.700 -0.047 0.000 1.133 42 E HN 0.964 nan 8.360 nan 0.000 0.409 43 A N 3.533 126.281 122.820 -0.121 0.000 1.902 43 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 43 A C 1.364 178.842 177.584 -0.177 0.000 1.181 43 A CA 1.145 53.077 52.037 -0.174 0.000 0.623 43 A CB -0.773 18.119 19.000 -0.179 0.000 0.818 43 A HN 0.635 nan 8.150 nan 0.000 0.443 44 G N -0.819 107.907 108.800 -0.124 0.000 2.151 44 G HA2 0.412 4.372 3.960 -0.001 0.000 0.269 44 G HA3 0.412 4.372 3.960 -0.001 0.000 0.269 44 G C 1.189 176.032 174.900 -0.095 0.000 1.069 44 G CA 0.286 45.322 45.100 -0.107 0.000 1.080 44 G HN 1.682 nan 8.290 nan 0.000 0.405 45 G N 1.905 110.635 108.800 -0.116 0.000 2.203 45 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.263 45 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.263 45 G C 1.172 176.052 174.900 -0.032 0.000 1.012 45 G CA 0.711 45.768 45.100 -0.072 0.000 0.749 45 G HN 1.194 nan 8.290 nan 0.000 0.512 46 L N -0.792 120.362 121.223 -0.115 0.000 2.081 46 L HA 0.076 4.415 4.340 -0.001 0.000 0.212 46 L C 2.330 179.390 176.870 0.317 0.000 1.080 46 L CA 2.432 57.291 54.840 0.031 0.000 0.754 46 L CB -0.438 41.567 42.059 -0.091 0.000 0.893 46 L HN 0.241 nan 8.230 nan 0.000 0.433 47 F N -0.484 119.547 119.950 0.134 0.000 2.797 47 F HA 0.180 4.707 4.527 -0.001 0.000 0.302 47 F C 1.171 177.162 175.800 0.318 0.000 1.130 47 F CA -0.929 57.217 58.000 0.243 0.000 1.387 47 F CB -1.170 37.909 39.000 0.132 0.000 1.107 47 F HN 0.008 nan 8.300 nan 0.000 0.577 48 E N 0.704 121.101 120.200 0.329 0.000 2.465 48 E HA 0.204 4.554 4.350 -0.001 0.000 0.260 48 E C 1.493 178.122 176.600 0.048 0.000 0.980 48 E CA 1.044 57.543 56.400 0.164 0.000 0.927 48 E CB 0.300 30.043 29.700 0.072 0.000 0.934 48 E HN 0.460 nan 8.360 nan 0.000 0.459 49 G N 3.008 111.791 108.800 -0.028 0.000 2.175 49 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 49 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 49 G C -0.100 174.586 174.900 -0.357 0.000 0.982 49 G CA -0.267 44.702 45.100 -0.218 0.000 0.641 49 G HN 0.368 nan 8.290 nan 0.000 0.527 50 F N 1.601 121.595 119.950 0.073 0.000 2.436 50 F HA 0.485 5.012 4.527 -0.001 0.000 0.340 50 F C 1.169 176.998 175.800 0.048 0.000 1.113 50 F CA -0.944 57.093 58.000 0.061 0.000 1.022 50 F CB 1.356 40.389 39.000 0.056 0.000 1.128 50 F HN -0.083 nan 8.300 nan 0.000 0.466 51 D N 1.790 122.332 120.400 0.238 0.000 2.224 51 D HA -0.010 4.629 4.640 -0.001 0.000 0.205 51 D C 0.090 176.479 176.300 0.148 0.000 0.965 51 D CA 1.220 55.314 54.000 0.156 0.000 0.852 51 D CB 0.482 41.357 40.800 0.125 0.000 0.947 51 D HN 0.175 nan 8.370 nan 0.000 0.494 52 L N 0.277 121.599 121.223 0.166 0.000 2.513 52 L HA 0.327 4.666 4.340 -0.001 0.000 0.261 52 L C -1.649 175.199 176.870 -0.038 0.000 0.945 52 L CA -0.755 54.119 54.840 0.057 0.000 0.848 52 L CB 2.486 44.579 42.059 0.056 0.000 1.334 52 L HN -0.350 nan 8.230 nan 0.000 0.407 53 V N 5.567 125.390 119.914 -0.152 0.000 2.588 53 V HA 0.583 4.702 4.120 -0.001 0.000 0.304 53 V C -0.531 175.463 176.094 -0.166 0.000 1.042 53 V CA -0.525 61.582 62.300 -0.323 0.000 0.877 53 V CB 1.837 33.199 31.823 -0.767 0.000 0.996 53 V HN 0.619 nan 8.190 nan 0.000 0.425 54 L N 5.764 126.951 121.223 -0.061 0.000 2.356 54 L HA 0.638 4.978 4.340 -0.001 0.000 0.277 54 L C -0.947 176.036 176.870 0.188 0.000 0.996 54 L CA -0.500 54.444 54.840 0.174 0.000 0.822 54 L CB 1.932 44.182 42.059 0.319 0.000 1.256 54 L HN 0.400 nan 8.230 nan 0.000 0.413 55 L N 2.722 124.008 121.223 0.104 0.000 2.333 55 L HA 0.772 5.111 4.340 -0.001 0.000 0.280 55 L C 0.194 176.729 176.870 -0.558 0.000 1.004 55 L CA -0.479 54.363 54.840 0.003 0.000 0.820 55 L CB 1.943 44.108 42.059 0.176 0.000 1.247 55 L HN 0.676 nan 8.230 nan 0.000 0.416 56 G N 1.278 109.616 108.800 -0.770 0.000 2.591 56 G HA2 0.631 4.591 3.960 -0.001 0.000 0.306 56 G HA3 0.631 4.591 3.960 -0.001 0.000 0.306 56 G C -1.823 172.658 174.900 -0.699 0.000 1.334 56 G CA -0.407 43.816 45.100 -1.462 0.000 0.981 56 G HN 0.664 nan 8.290 nan 0.000 0.491 57 C N 1.277 120.193 119.300 -0.639 0.000 3.241 57 C HA 0.775 5.235 4.460 -0.001 0.000 0.348 57 C C 0.270 175.069 174.990 -0.318 0.000 1.180 57 C CA -0.335 58.386 59.018 -0.495 0.000 1.273 57 C CB 0.891 28.040 27.740 -0.984 0.000 1.620 57 C HN 1.186 nan 8.230 nan 0.000 0.510 58 S N 3.025 118.647 115.700 -0.129 0.000 2.672 58 S HA 0.776 5.245 4.470 -0.001 0.000 0.276 58 S C -0.350 174.064 174.600 -0.310 0.000 1.207 58 S CA -0.343 57.744 58.200 -0.188 0.000 1.002 58 S CB 1.299 64.518 63.200 0.031 0.000 0.998 58 S HN 0.872 nan 8.310 nan 0.000 0.542 59 T N 1.815 115.989 114.554 -0.634 0.000 2.794 59 T HA 0.542 4.891 4.350 -0.001 0.000 0.280 59 T C -1.035 173.103 174.700 -0.936 0.000 0.987 59 T CA -0.306 61.445 62.100 -0.582 0.000 0.993 59 T CB 0.195 68.797 68.868 -0.442 0.000 0.939 59 T HN 0.751 nan 8.240 nan 0.000 0.449 60 W N 0.753 121.953 121.300 -0.166 0.000 3.698 60 W HA 0.715 5.375 4.660 -0.001 0.000 0.348 60 W C 0.493 176.954 176.519 -0.097 0.000 1.157 60 W CA -0.443 56.815 57.345 -0.145 0.000 0.951 60 W CB 0.500 29.901 29.460 -0.099 0.000 1.671 60 W HN 1.068 nan 8.180 nan 0.000 0.615 61 G N 0.994 109.913 108.800 0.199 0.000 2.770 61 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.686 61 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.686 61 G C -0.630 174.339 174.900 0.115 0.000 1.180 61 G CA -0.329 44.843 45.100 0.118 0.000 0.767 61 G HN 0.404 nan 8.290 nan 0.000 0.646 62 D N 0.093 120.558 120.400 0.109 0.000 2.355 62 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 62 D C 1.366 177.730 176.300 0.108 0.000 1.010 62 D CA 1.119 55.186 54.000 0.112 0.000 0.875 62 D CB 0.621 41.475 40.800 0.090 0.000 0.966 62 D HN 0.416 nan 8.370 nan 0.000 0.512 63 D N -0.818 119.645 120.400 0.106 0.000 2.680 63 D HA 0.111 4.751 4.640 -0.001 0.000 0.295 63 D C 0.559 176.961 176.300 0.170 0.000 1.097 63 D CA 0.368 54.435 54.000 0.112 0.000 0.952 63 D CB 0.767 41.616 40.800 0.082 0.000 1.491 63 D HN -0.171 nan 8.370 nan 0.000 0.486 64 S N 0.116 115.900 115.700 0.140 0.000 2.718 64 S HA 0.454 4.923 4.470 -0.001 0.000 0.292 64 S C -0.126 174.539 174.600 0.108 0.000 1.125 64 S CA -0.655 57.621 58.200 0.126 0.000 1.013 64 S CB 1.344 64.570 63.200 0.043 0.000 1.192 64 S HN 0.240 nan 8.310 nan 0.000 0.535 65 I N 1.572 122.127 120.570 -0.026 0.000 2.331 65 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 65 I C -0.873 175.203 176.117 -0.069 0.000 0.998 65 I CA -0.195 61.068 61.300 -0.062 0.000 1.267 65 I CB 0.517 38.420 38.000 -0.162 0.000 1.386 65 I HN 0.626 nan 8.210 nan 0.000 0.476 66 E N 6.301 126.484 120.200 -0.028 0.000 2.199 66 E HA 0.412 4.762 4.350 -0.001 0.000 0.269 66 E C -1.042 175.559 176.600 0.001 0.000 0.899 66 E CA -0.949 55.449 56.400 -0.003 0.000 0.772 66 E CB 2.668 32.405 29.700 0.063 0.000 1.155 66 E HN 0.470 nan 8.360 nan 0.000 0.408 67 L N 1.960 123.149 121.223 -0.056 0.000 2.456 67 L HA 0.082 4.421 4.340 -0.001 0.000 0.257 67 L C 0.581 177.530 176.870 0.133 0.000 1.162 67 L CA 0.120 54.929 54.840 -0.052 0.000 0.808 67 L CB 0.513 42.469 42.059 -0.171 0.000 1.136 67 L HN 0.486 nan 8.230 nan 0.000 0.466 68 Q N 0.876 120.792 119.800 0.193 0.000 2.330 68 Q HA -0.072 4.268 4.340 -0.001 0.000 0.279 68 Q C 0.186 176.239 176.000 0.089 0.000 1.024 68 Q CA -0.021 55.894 55.803 0.187 0.000 0.900 68 Q CB 0.934 29.820 28.738 0.247 0.000 1.221 68 Q HN 0.559 nan 8.270 nan 0.000 0.396 69 D N 2.904 123.284 120.400 -0.033 0.000 2.149 69 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 69 D C 0.785 177.103 176.300 0.029 0.000 1.001 69 D CA 1.498 55.485 54.000 -0.022 0.000 0.849 69 D CB 0.247 40.997 40.800 -0.084 0.000 0.939 69 D HN 0.581 nan 8.370 nan 0.000 0.449 70 D N -0.893 119.534 120.400 0.045 0.000 2.269 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.208 70 D C 1.706 178.054 176.300 0.080 0.000 0.963 70 D CA 0.246 54.273 54.000 0.045 0.000 0.864 70 D CB -0.231 40.594 40.800 0.041 0.000 0.936 70 D HN 0.227 nan 8.370 nan 0.000 0.505 71 F N 0.970 120.920 119.950 0.001 0.000 2.569 71 F HA 0.125 4.652 4.527 -0.001 0.000 0.295 71 F C 2.064 177.897 175.800 0.055 0.000 1.115 71 F CA 0.109 58.122 58.000 0.022 0.000 1.450 71 F CB 0.071 39.081 39.000 0.016 0.000 1.107 71 F HN -0.183 nan 8.300 nan 0.000 0.563 72 I N 1.221 121.919 120.570 0.213 0.000 2.118 72 I HA -0.288 3.882 4.170 -0.001 0.000 0.241 72 I C -0.540 175.662 176.117 0.141 0.000 1.070 72 I CA 1.542 62.952 61.300 0.183 0.000 1.327 72 I CB -1.846 36.218 38.000 0.106 0.000 1.034 72 I HN 0.080 nan 8.210 nan 0.000 0.405 73 P HA -0.192 nan 4.420 nan 0.000 0.216 73 P C 1.803 179.073 177.300 -0.050 0.000 1.150 73 P CA 1.245 64.343 63.100 -0.003 0.000 0.837 73 P CB -0.024 31.654 31.700 -0.037 0.000 0.786 74 L N -1.584 119.554 121.223 -0.143 0.000 2.027 74 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 74 L C 2.247 179.047 176.870 -0.116 0.000 1.074 74 L CA 1.679 56.376 54.840 -0.239 0.000 0.745 74 L CB -1.517 40.231 42.059 -0.519 0.000 0.898 74 L HN -0.167 nan 8.230 nan 0.000 0.433 75 F N 0.889 120.766 119.950 -0.121 0.000 2.095 75 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 75 F C 2.084 177.894 175.800 0.017 0.000 1.104 75 F CA 2.082 60.119 58.000 0.062 0.000 1.232 75 F CB -0.503 38.612 39.000 0.191 0.000 0.987 75 F HN 0.222 nan 8.300 nan 0.000 0.475 76 D N -0.740 119.710 120.400 0.083 0.000 2.310 76 D HA -0.075 4.565 4.640 -0.001 0.000 0.212 76 D C 1.554 177.785 176.300 -0.115 0.000 0.965 76 D CA 1.115 55.103 54.000 -0.020 0.000 0.879 76 D CB -0.114 40.727 40.800 0.068 0.000 0.921 76 D HN 0.180 nan 8.370 nan 0.000 0.510 77 S N -0.074 115.548 115.700 -0.129 0.000 2.651 77 S HA 0.131 4.601 4.470 -0.001 0.000 0.246 77 S C 1.299 175.787 174.600 -0.187 0.000 1.039 77 S CA -0.389 57.726 58.200 -0.142 0.000 1.013 77 S CB 0.562 63.693 63.200 -0.116 0.000 0.861 77 S HN 0.022 nan 8.310 nan 0.000 0.485 78 L N 3.112 124.203 121.223 -0.221 0.000 2.127 78 L HA -0.078 4.262 4.340 -0.001 0.000 0.211 78 L C 2.619 179.373 176.870 -0.194 0.000 1.089 78 L CA 1.691 56.402 54.840 -0.216 0.000 0.757 78 L CB -0.405 41.521 42.059 -0.220 0.000 0.899 78 L HN 0.430 nan 8.230 nan 0.000 0.434 79 E N -0.643 119.455 120.200 -0.169 0.000 2.409 79 E HA -0.231 4.118 4.350 -0.001 0.000 0.198 79 E C 1.134 177.656 176.600 -0.130 0.000 1.024 79 E CA 1.146 57.471 56.400 -0.127 0.000 0.861 79 E CB -0.306 29.333 29.700 -0.102 0.000 0.788 79 E HN 0.621 nan 8.360 nan 0.000 0.521 80 E N 0.576 120.679 120.200 -0.160 0.000 2.476 80 E HA 0.023 4.373 4.350 -0.001 0.000 0.196 80 E C 1.197 177.667 176.600 -0.217 0.000 1.029 80 E CA 0.573 56.881 56.400 -0.153 0.000 0.896 80 E CB 0.478 30.098 29.700 -0.134 0.000 1.012 80 E HN 0.431 nan 8.360 nan 0.000 0.475 81 T N -2.843 111.502 114.554 -0.349 0.000 3.067 81 T HA 0.131 4.480 4.350 -0.001 0.000 0.261 81 T C 1.517 175.940 174.700 -0.462 0.000 1.110 81 T CA 0.421 62.151 62.100 -0.618 0.000 1.113 81 T CB 0.360 68.422 68.868 -1.344 0.000 0.917 81 T HN 0.167 nan 8.240 nan 0.000 0.499 82 G N 0.691 109.375 108.800 -0.194 0.000 2.207 82 G HA2 0.021 3.981 3.960 -0.001 0.000 0.216 82 G HA3 0.021 3.981 3.960 -0.001 0.000 0.216 82 G C 0.713 175.713 174.900 0.166 0.000 1.053 82 G CA -0.069 45.032 45.100 0.003 0.000 0.764 82 G HN 0.917 nan 8.290 nan 0.000 0.495 83 A N -0.676 122.232 122.820 0.147 0.000 2.021 83 A HA 0.338 4.658 4.320 -0.001 0.000 0.216 83 A C 1.397 179.075 177.584 0.156 0.000 1.163 83 A CA 1.598 53.801 52.037 0.277 0.000 0.676 83 A CB -0.039 19.112 19.000 0.252 0.000 0.818 83 A HN 0.845 nan 8.150 nan 0.000 0.453 84 Q N -0.092 119.763 119.800 0.092 0.000 2.247 84 Q HA 0.292 4.632 4.340 -0.001 0.000 0.288 84 Q C 1.030 177.071 176.000 0.068 0.000 1.079 84 Q CA 0.767 56.608 55.803 0.063 0.000 0.932 84 Q CB -0.074 28.686 28.738 0.037 0.000 1.133 84 Q HN 0.925 nan 8.270 nan 0.000 0.377 85 G N 3.573 112.408 108.800 0.059 0.000 2.189 85 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.267 85 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.267 85 G C 0.100 175.038 174.900 0.064 0.000 0.975 85 G CA 0.554 45.685 45.100 0.052 0.000 0.644 85 G HN 0.641 nan 8.290 nan 0.000 0.537 86 R N 0.301 120.853 120.500 0.087 0.000 2.410 86 R HA 0.596 4.935 4.340 -0.001 0.000 0.288 86 R C 0.076 176.405 176.300 0.049 0.000 1.051 86 R CA -0.568 55.584 56.100 0.086 0.000 1.021 86 R CB 0.432 30.818 30.300 0.143 0.000 1.032 86 R HN -0.065 nan 8.270 nan 0.000 0.481 87 K N 3.325 123.745 120.400 0.033 0.000 2.349 87 K HA 0.215 4.535 4.320 -0.001 0.000 0.289 87 K C -0.808 175.782 176.600 -0.016 0.000 1.064 87 K CA -0.225 56.070 56.287 0.013 0.000 0.947 87 K CB 0.626 33.135 32.500 0.015 0.000 1.007 87 K HN 0.476 nan 8.250 nan 0.000 0.478 88 V N -0.905 119.001 119.914 -0.012 0.000 3.078 88 V HA 0.983 5.103 4.120 -0.001 0.000 0.311 88 V C -0.815 175.297 176.094 0.029 0.000 1.138 88 V CA -1.183 61.103 62.300 -0.024 0.000 1.007 88 V CB 2.071 33.881 31.823 -0.023 0.000 1.045 88 V HN 0.660 nan 8.190 nan 0.000 0.432 89 A N 1.267 124.137 122.820 0.085 0.000 2.572 89 A HA 0.900 5.220 4.320 -0.001 0.000 0.295 89 A C -0.770 177.016 177.584 0.336 0.000 1.072 89 A CA -0.400 51.764 52.037 0.212 0.000 0.691 89 A CB 1.638 20.736 19.000 0.163 0.000 1.291 89 A HN 1.366 nan 8.150 nan 0.000 0.404 90 C N 0.386 119.898 119.300 0.354 0.000 2.667 90 C HA 0.981 5.440 4.460 -0.001 0.000 0.323 90 C C -0.661 174.399 174.990 0.116 0.000 1.214 90 C CA -0.633 58.479 59.018 0.157 0.000 1.721 90 C CB 0.648 28.390 27.740 0.004 0.000 2.275 90 C HN 0.940 nan 8.230 nan 0.000 0.491 91 F N -0.517 119.335 119.950 -0.163 0.000 2.662 91 F HA 0.944 5.470 4.527 -0.001 0.000 0.312 91 F C -0.222 175.410 175.800 -0.280 0.000 1.113 91 F CA -0.502 57.272 58.000 -0.377 0.000 0.951 91 F CB 1.397 40.066 39.000 -0.552 0.000 1.344 91 F HN 0.928 nan 8.300 nan 0.000 0.462 92 G N -0.211 108.496 108.800 -0.155 0.000 2.519 92 G HA2 0.497 4.456 3.960 -0.001 0.000 0.292 92 G HA3 0.497 4.456 3.960 -0.001 0.000 0.292 92 G C -2.354 172.442 174.900 -0.173 0.000 1.507 92 G CA -0.844 44.124 45.100 -0.219 0.000 0.806 92 G HN 0.956 nan 8.290 nan 0.000 0.523 93 C N -0.122 119.090 119.300 -0.147 0.000 2.454 93 C HA 1.074 5.533 4.460 -0.001 0.000 0.336 93 C C 1.030 175.888 174.990 -0.220 0.000 1.189 93 C CA 0.668 59.612 59.018 -0.122 0.000 1.877 93 C CB 1.035 28.751 27.740 -0.040 0.000 2.348 93 C HN 1.353 nan 8.230 nan 0.000 0.508 94 G N 0.704 109.413 108.800 -0.151 0.000 2.753 94 G HA2 0.613 4.573 3.960 -0.001 0.000 0.303 94 G HA3 0.613 4.573 3.960 -0.001 0.000 0.303 94 G C -2.303 172.675 174.900 0.130 0.000 1.242 94 G CA 0.020 45.020 45.100 -0.166 0.000 0.810 94 G HN 0.566 nan 8.290 nan 0.000 0.515 95 D N -0.934 119.636 120.400 0.283 0.000 2.763 95 D HA 0.344 4.984 4.640 -0.001 0.000 0.235 95 D C 1.207 177.716 176.300 0.349 0.000 1.334 95 D CA 0.143 54.322 54.000 0.299 0.000 0.950 95 D CB 1.789 42.760 40.800 0.284 0.000 1.433 95 D HN 0.392 nan 8.370 nan 0.000 0.580 96 S N 1.760 117.432 115.700 -0.047 0.000 2.537 96 S HA -0.157 4.312 4.470 -0.001 0.000 0.240 96 S C 1.714 176.232 174.600 -0.136 0.000 0.981 96 S CA 1.206 59.190 58.200 -0.359 0.000 0.948 96 S CB -0.221 62.517 63.200 -0.770 0.000 0.759 96 S HN 0.376 nan 8.310 nan 0.000 0.531 97 S N -0.281 115.377 115.700 -0.071 0.000 2.453 97 S HA 0.091 4.560 4.470 -0.001 0.000 0.231 97 S C 0.300 174.741 174.600 -0.264 0.000 1.005 97 S CA -0.377 57.715 58.200 -0.181 0.000 0.949 97 S CB -0.585 62.477 63.200 -0.229 0.000 0.774 97 S HN 0.579 nan 8.310 nan 0.000 0.510 98 Y N 1.893 122.161 120.300 -0.053 0.000 2.307 98 Y HA 0.381 4.930 4.550 -0.001 0.000 0.324 98 Y C 1.655 177.493 175.900 -0.102 0.000 1.238 98 Y CA -0.435 57.626 58.100 -0.066 0.000 1.280 98 Y CB 0.592 39.029 38.460 -0.039 0.000 1.248 98 Y HN 0.152 nan 8.280 nan 0.000 0.508 99 E N 0.961 121.116 120.200 -0.074 0.000 2.150 99 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 99 E C -0.649 175.809 176.600 -0.237 0.000 0.985 99 E CA 1.005 57.245 56.400 -0.267 0.000 0.814 99 E CB 0.075 29.450 29.700 -0.542 0.000 0.752 99 E HN 0.600 nan 8.360 nan 0.000 0.466 100 Y N 0.141 120.505 120.300 0.106 0.000 2.944 100 Y HA 0.198 4.748 4.550 -0.001 0.000 0.335 100 Y C -0.586 175.355 175.900 0.069 0.000 1.075 100 Y CA -1.363 56.774 58.100 0.063 0.000 1.240 100 Y CB -0.175 38.285 38.460 -0.000 0.000 1.167 100 Y HN -0.039 nan 8.280 nan 0.000 0.555 101 F N 1.921 121.922 119.950 0.085 0.000 2.571 101 F HA 0.202 4.729 4.527 -0.001 0.000 0.384 101 F C 0.769 176.553 175.800 -0.028 0.000 1.058 101 F CA -0.400 57.608 58.000 0.014 0.000 1.200 101 F CB 0.068 39.072 39.000 0.007 0.000 1.077 101 F HN 0.649 nan 8.300 nan 0.000 0.558 102 C N 4.755 123.693 119.300 -0.604 0.000 4.365 102 C HA -0.197 4.263 4.460 -0.001 0.000 0.299 102 C C 2.074 176.859 174.990 -0.342 0.000 1.409 102 C CA 0.600 59.247 59.018 -0.618 0.000 2.007 102 C CB -2.521 24.693 27.740 -0.877 0.000 1.264 102 C HN 1.188 nan 8.230 nan 0.000 0.777 103 G N 0.020 108.696 108.800 -0.207 0.000 2.432 103 G HA2 0.055 4.014 3.960 -0.001 0.000 0.219 103 G HA3 0.055 4.014 3.960 -0.001 0.000 0.219 103 G C 1.599 176.366 174.900 -0.223 0.000 1.135 103 G CA 1.006 46.013 45.100 -0.155 0.000 0.767 103 G HN 1.112 nan 8.290 nan 0.000 0.550 104 A N 0.229 122.884 122.820 -0.275 0.000 1.978 104 A HA 0.052 4.371 4.320 -0.001 0.000 0.220 104 A C 2.585 179.995 177.584 -0.290 0.000 1.170 104 A CA 1.789 53.637 52.037 -0.315 0.000 0.636 104 A CB -0.484 18.299 19.000 -0.361 0.000 0.810 104 A HN 0.269 nan 8.150 nan 0.000 0.448 105 V N 0.665 120.416 119.914 -0.271 0.000 2.295 105 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 105 V C 2.164 178.188 176.094 -0.118 0.000 1.049 105 V CA 2.221 64.395 62.300 -0.210 0.000 1.024 105 V CB -0.811 30.880 31.823 -0.221 0.000 0.648 105 V HN 0.517 nan 8.190 nan 0.000 0.447 106 D N 0.627 120.959 120.400 -0.113 0.000 2.097 106 D HA -0.149 4.490 4.640 -0.001 0.000 0.195 106 D C 2.252 178.535 176.300 -0.030 0.000 0.989 106 D CA 1.768 55.733 54.000 -0.059 0.000 0.827 106 D CB -0.304 40.457 40.800 -0.065 0.000 0.966 106 D HN 0.456 nan 8.370 nan 0.000 0.456 107 A N 0.764 123.549 122.820 -0.059 0.000 1.902 107 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 107 A C 2.393 180.089 177.584 0.187 0.000 1.181 107 A CA 0.950 52.988 52.037 0.001 0.000 0.623 107 A CB -0.650 18.251 19.000 -0.166 0.000 0.818 107 A HN 0.180 nan 8.150 nan 0.000 0.443 108 I N -0.712 119.934 120.570 0.126 0.000 2.233 108 I HA -0.202 3.968 4.170 -0.001 0.000 0.243 108 I C 2.494 178.717 176.117 0.177 0.000 1.093 108 I CA 1.305 62.772 61.300 0.278 0.000 1.380 108 I CB -0.444 37.633 38.000 0.128 0.000 1.067 108 I HN 0.389 nan 8.210 nan 0.000 0.413 109 E N 0.633 120.888 120.200 0.092 0.000 2.058 109 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 109 E C 2.108 178.756 176.600 0.080 0.000 0.997 109 E CA 1.285 57.731 56.400 0.078 0.000 0.801 109 E CB -0.127 29.605 29.700 0.053 0.000 0.746 109 E HN 0.442 nan 8.360 nan 0.000 0.450 110 E N 0.945 121.192 120.200 0.079 0.000 2.058 110 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 110 E C 2.095 178.740 176.600 0.074 0.000 0.997 110 E CA 1.178 57.620 56.400 0.070 0.000 0.801 110 E CB 0.053 29.793 29.700 0.066 0.000 0.746 110 E HN 0.020 nan 8.360 nan 0.000 0.450 111 K N 0.033 120.496 120.400 0.106 0.000 2.025 111 K HA -0.152 4.168 4.320 -0.001 0.000 0.207 111 K C 2.161 178.779 176.600 0.029 0.000 1.049 111 K CA 0.777 57.085 56.287 0.035 0.000 0.933 111 K CB -0.040 32.426 32.500 -0.055 0.000 0.714 111 K HN 0.042 nan 8.250 nan 0.000 0.438 112 L N 1.773 123.039 121.223 0.072 0.000 2.079 112 L HA -0.157 4.183 4.340 -0.001 0.000 0.210 112 L C 1.961 178.868 176.870 0.061 0.000 1.081 112 L CA 1.769 56.658 54.840 0.081 0.000 0.752 112 L CB -0.640 41.485 42.059 0.110 0.000 0.896 112 L HN 0.173 nan 8.230 nan 0.000 0.433 113 K N -0.816 119.617 120.400 0.055 0.000 2.097 113 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 113 K C 1.755 178.374 176.600 0.032 0.000 1.050 113 K CA 1.012 57.325 56.287 0.043 0.000 0.938 113 K CB -0.062 32.463 32.500 0.041 0.000 0.718 113 K HN 0.311 nan 8.250 nan 0.000 0.442 114 N N 0.989 119.704 118.700 0.025 0.000 2.309 114 N HA -0.095 4.644 4.740 -0.001 0.000 0.182 114 N C 1.447 176.961 175.510 0.007 0.000 1.018 114 N CA 0.934 53.991 53.050 0.012 0.000 0.876 114 N CB -0.024 38.464 38.487 0.001 0.000 0.972 114 N HN 0.172 nan 8.380 nan 0.000 0.434 115 L N -0.835 120.394 121.223 0.011 0.000 2.591 115 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 115 L C 1.134 178.019 176.870 0.026 0.000 1.133 115 L CA 0.259 55.105 54.840 0.010 0.000 0.880 115 L CB -0.253 41.810 42.059 0.006 0.000 1.033 115 L HN 0.185 nan 8.230 nan 0.000 0.450 116 G N 0.115 108.934 108.800 0.031 0.000 2.141 116 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.242 116 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.242 116 G C 0.387 175.315 174.900 0.046 0.000 0.982 116 G CA -0.004 45.116 45.100 0.033 0.000 0.662 116 G HN 0.489 nan 8.290 nan 0.000 0.527 117 A N -0.365 122.490 122.820 0.059 0.000 2.346 117 A HA 0.642 4.962 4.320 -0.001 0.000 0.252 117 A C 0.489 178.104 177.584 0.052 0.000 1.089 117 A CA 0.115 52.194 52.037 0.070 0.000 0.797 117 A CB 0.457 19.511 19.000 0.091 0.000 1.047 117 A HN 0.371 nan 8.150 nan 0.000 0.494 118 E N 1.177 121.404 120.200 0.046 0.000 2.073 118 E HA 0.281 4.631 4.350 -0.001 0.000 0.269 118 E C -0.858 175.761 176.600 0.033 0.000 0.917 118 E CA -0.516 55.904 56.400 0.035 0.000 0.757 118 E CB 0.491 30.207 29.700 0.027 0.000 1.111 118 E HN 0.449 nan 8.360 nan 0.000 0.410 119 I N 5.132 125.724 120.570 0.038 0.000 2.436 119 I HA -0.042 4.128 4.170 -0.001 0.000 0.289 119 I C 1.427 177.560 176.117 0.027 0.000 1.083 119 I CA 0.231 61.558 61.300 0.044 0.000 1.372 119 I CB 0.854 38.889 38.000 0.059 0.000 1.408 119 I HN 0.419 nan 8.210 nan 0.000 0.516 120 V N 5.660 125.579 119.914 0.008 0.000 2.788 120 V HA -0.078 4.042 4.120 -0.001 0.000 0.251 120 V C 0.750 176.817 176.094 -0.044 0.000 1.068 120 V CA 1.228 63.511 62.300 -0.030 0.000 1.090 120 V CB -0.150 31.636 31.823 -0.061 0.000 0.710 120 V HN 0.852 nan 8.190 nan 0.000 0.467 121 Q N -1.036 118.757 119.800 -0.011 0.000 2.435 121 Q HA 0.293 4.633 4.340 -0.001 0.000 0.282 121 Q C -1.543 174.549 176.000 0.154 0.000 1.020 121 Q CA -0.628 55.181 55.803 0.010 0.000 0.820 121 Q CB 1.708 30.335 28.738 -0.184 0.000 1.436 121 Q HN 0.189 nan 8.270 nan 0.000 0.395 122 D N 0.902 121.415 120.400 0.189 0.000 2.399 122 D HA 0.284 4.923 4.640 -0.001 0.000 0.241 122 D C 0.108 176.627 176.300 0.364 0.000 1.133 122 D CA 0.606 54.733 54.000 0.212 0.000 0.890 122 D CB 0.669 41.560 40.800 0.153 0.000 1.201 122 D HN 0.705 nan 8.370 nan 0.000 0.432 123 G N 0.999 109.941 108.800 0.236 0.000 2.321 123 G HA2 0.164 4.124 3.960 -0.001 0.000 0.237 123 G HA3 0.164 4.124 3.960 -0.001 0.000 0.237 123 G C -0.042 174.814 174.900 -0.073 0.000 1.282 123 G CA -0.290 44.893 45.100 0.138 0.000 0.886 123 G HN 0.358 nan 8.290 nan 0.000 0.528 124 L N 2.435 123.333 121.223 -0.542 0.000 2.319 124 L HA 0.490 4.830 4.340 -0.001 0.000 0.280 124 L C 0.457 177.091 176.870 -0.395 0.000 1.099 124 L CA -0.306 54.057 54.840 -0.795 0.000 0.828 124 L CB 0.580 41.655 42.059 -1.641 0.000 1.150 124 L HN 0.521 nan 8.230 nan 0.000 0.442 125 R N 6.220 126.575 120.500 -0.242 0.000 2.337 125 R HA 0.535 4.874 4.340 -0.001 0.000 0.319 125 R C -1.062 175.199 176.300 -0.066 0.000 0.954 125 R CA -0.535 55.417 56.100 -0.247 0.000 0.840 125 R CB 1.197 31.358 30.300 -0.230 0.000 1.164 125 R HN 0.628 nan 8.270 nan 0.000 0.472 126 I N 1.908 122.432 120.570 -0.076 0.000 2.336 126 I HA 0.129 4.299 4.170 -0.001 0.000 0.292 126 I C -0.181 176.048 176.117 0.187 0.000 0.991 126 I CA -0.500 60.833 61.300 0.055 0.000 1.227 126 I CB 1.525 39.526 38.000 0.003 0.000 1.366 126 I HN 0.393 nan 8.210 nan 0.000 0.466 127 D N 5.232 125.790 120.400 0.264 0.000 2.232 127 D HA 0.551 5.191 4.640 -0.001 0.000 0.242 127 D C 0.437 176.794 176.300 0.094 0.000 1.093 127 D CA 0.765 54.916 54.000 0.251 0.000 0.845 127 D CB 1.311 42.136 40.800 0.041 0.000 1.124 127 D HN 0.779 nan 8.370 nan 0.000 0.467 128 G N 3.911 112.755 108.800 0.074 0.000 2.598 128 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 128 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 128 G C -0.268 174.637 174.900 0.009 0.000 1.302 128 G CA -0.195 44.921 45.100 0.026 0.000 0.903 128 G HN 0.665 nan 8.290 nan 0.000 0.575 129 D N 1.803 122.194 120.400 -0.015 0.000 2.434 129 D HA 0.304 4.943 4.640 -0.001 0.000 0.252 129 D C 0.114 176.384 176.300 -0.051 0.000 1.185 129 D CA -1.005 52.965 54.000 -0.050 0.000 0.886 129 D CB 1.117 41.877 40.800 -0.066 0.000 1.148 129 D HN 0.143 nan 8.370 nan 0.000 0.483 130 P HA -0.095 nan 4.420 nan 0.000 0.223 130 P C 1.071 178.363 177.300 -0.014 0.000 1.151 130 P CA 0.639 63.749 63.100 0.016 0.000 0.787 130 P CB 0.386 32.165 31.700 0.132 0.000 0.788 131 R N 0.191 120.531 120.500 -0.266 0.000 2.152 131 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 131 R C 2.395 178.657 176.300 -0.062 0.000 1.117 131 R CA 1.411 57.344 56.100 -0.278 0.000 0.981 131 R CB -0.789 29.266 30.300 -0.407 0.000 0.870 131 R HN 0.166 nan 8.270 nan 0.000 0.451 132 A N 0.348 123.138 122.820 -0.049 0.000 2.067 132 A HA 0.140 4.460 4.320 -0.001 0.000 0.217 132 A C 1.685 179.273 177.584 0.008 0.000 1.156 132 A CA 1.166 53.192 52.037 -0.019 0.000 0.683 132 A CB 0.091 19.076 19.000 -0.025 0.000 0.808 132 A HN 0.296 nan 8.150 nan 0.000 0.455 133 A N -0.811 122.024 122.820 0.026 0.000 2.713 133 A HA 0.412 4.732 4.320 -0.001 0.000 0.296 133 A C 1.444 179.064 177.584 0.060 0.000 1.255 133 A CA 0.173 52.232 52.037 0.037 0.000 0.955 133 A CB -0.474 18.547 19.000 0.034 0.000 1.149 133 A HN 0.451 nan 8.150 nan 0.000 0.538 134 R N 0.287 120.837 120.500 0.083 0.000 2.117 134 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 134 R C 1.036 177.367 176.300 0.051 0.000 1.143 134 R CA 2.208 58.368 56.100 0.100 0.000 0.968 134 R CB -0.101 30.272 30.300 0.122 0.000 0.863 134 R HN 0.437 nan 8.270 nan 0.000 0.444 135 D N 0.306 120.730 120.400 0.040 0.000 2.144 135 D HA -0.144 4.496 4.640 -0.001 0.000 0.199 135 D C 1.279 177.601 176.300 0.037 0.000 0.984 135 D CA 1.329 55.346 54.000 0.028 0.000 0.834 135 D CB -0.265 40.546 40.800 0.019 0.000 0.955 135 D HN 0.300 nan 8.370 nan 0.000 0.465 136 D N -0.047 120.378 120.400 0.041 0.000 2.183 136 D HA -0.045 4.594 4.640 -0.001 0.000 0.203 136 D C 2.287 178.634 176.300 0.078 0.000 0.969 136 D CA 0.278 54.312 54.000 0.056 0.000 0.842 136 D CB -0.134 40.689 40.800 0.039 0.000 0.957 136 D HN 0.300 nan 8.370 nan 0.000 0.484 137 I N 0.415 121.010 120.570 0.042 0.000 2.163 137 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 137 I C 2.358 178.524 176.117 0.081 0.000 1.081 137 I CA 0.672 61.987 61.300 0.025 0.000 1.353 137 I CB -0.209 37.768 38.000 -0.037 0.000 1.054 137 I HN -0.122 nan 8.210 nan 0.000 0.407 138 V N 1.140 121.082 119.914 0.047 0.000 2.407 138 V HA -0.192 3.928 4.120 -0.001 0.000 0.248 138 V C 2.575 178.722 176.094 0.088 0.000 1.055 138 V CA 2.072 64.400 62.300 0.046 0.000 1.049 138 V CB -1.397 30.435 31.823 0.016 0.000 0.662 138 V HN 0.585 nan 8.190 nan 0.000 0.455 139 G N -1.355 107.499 108.800 0.091 0.000 2.418 139 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.217 139 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.217 139 G C 1.384 176.393 174.900 0.181 0.000 1.158 139 G CA 0.768 45.926 45.100 0.097 0.000 0.771 139 G HN 0.641 nan 8.290 nan 0.000 0.545 140 W N 1.729 123.033 121.300 0.006 0.000 2.388 140 W HA 0.137 4.798 4.660 0.000 0.000 0.294 140 W C 2.694 179.208 176.519 -0.009 0.000 1.212 140 W CA 1.891 59.238 57.345 0.004 0.000 1.271 140 W CB -0.036 29.417 29.460 -0.012 0.000 1.126 140 W HN 0.242 nan 8.180 nan 0.000 0.535 141 A N -0.652 122.261 122.820 0.156 0.000 1.933 141 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 141 A C 2.086 179.601 177.584 -0.114 0.000 1.175 141 A CA 1.901 53.904 52.037 -0.056 0.000 0.628 141 A CB -1.465 17.538 19.000 0.005 0.000 0.814 141 A HN 0.607 nan 8.150 nan 0.000 0.444 142 H N 0.182 119.193 119.070 -0.097 0.000 2.357 142 H HA -0.121 4.435 4.556 -0.001 0.000 0.301 142 H C 1.225 176.478 175.328 -0.124 0.000 1.082 142 H CA 1.802 57.799 56.048 -0.085 0.000 1.342 142 H CB -0.100 29.640 29.762 -0.037 0.000 1.389 142 H HN 0.404 nan 8.280 nan 0.000 0.511 143 D N 0.625 121.005 120.400 -0.034 0.000 2.097 143 D HA -0.144 4.496 4.640 -0.001 0.000 0.195 143 D C 2.437 178.570 176.300 -0.278 0.000 0.989 143 D CA 1.605 55.529 54.000 -0.128 0.000 0.827 143 D CB -0.589 40.145 40.800 -0.110 0.000 0.966 143 D HN 0.426 nan 8.370 nan 0.000 0.456 144 V N 0.113 119.747 119.914 -0.465 0.000 2.343 144 V HA -0.193 3.926 4.120 -0.001 0.000 0.247 144 V C 2.262 178.179 176.094 -0.295 0.000 1.051 144 V CA 1.479 63.498 62.300 -0.467 0.000 1.036 144 V CB -0.449 30.962 31.823 -0.686 0.000 0.654 144 V HN 0.011 nan 8.190 nan 0.000 0.451 145 R N 0.691 121.022 120.500 -0.282 0.000 2.105 145 R HA -0.086 4.254 4.340 -0.001 0.000 0.239 145 R C 2.404 178.622 176.300 -0.137 0.000 1.135 145 R CA 1.661 57.654 56.100 -0.177 0.000 0.967 145 R CB -0.983 29.200 30.300 -0.196 0.000 0.861 145 R HN 0.690 nan 8.270 nan 0.000 0.442 146 G N -0.369 108.307 108.800 -0.207 0.000 2.484 146 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.218 146 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.218 146 G C 1.369 176.211 174.900 -0.096 0.000 1.130 146 G CA 0.634 45.638 45.100 -0.161 0.000 0.784 146 G HN 0.403 nan 8.290 nan 0.000 0.543 147 A N 0.179 122.939 122.820 -0.101 0.000 2.016 147 A HA 0.422 4.742 4.320 -0.001 0.000 0.217 147 A C 1.380 178.936 177.584 -0.047 0.000 1.162 147 A CA 0.848 52.842 52.037 -0.072 0.000 0.662 147 A CB -0.270 18.676 19.000 -0.090 0.000 0.812 147 A HN 0.619 nan 8.150 nan 0.000 0.450 148 I N 0.000 120.546 120.570 -0.039 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 148 I CB 0.000 38.005 38.000 0.009 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494