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 1wrz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARKMKDTDS EEEIREAFRV FDKDGNGYIS DATA SEQUENCE AAELRHVMTN LGEKLTDEEV DEMIREADID GDGQVNYEEF VQMMTAK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.314 176.300 0.024 0.000 2.045 2 D CA 0.000 54.012 54.000 0.021 0.000 0.868 2 D CB 0.000 40.809 40.800 0.015 0.000 0.688 3 Q N -0.565 119.253 119.800 0.030 0.000 7.952 3 Q HA -0.023 4.323 4.340 0.010 0.000 0.369 3 Q C -0.730 175.297 176.000 0.045 0.000 0.944 3 Q CA -0.093 55.728 55.803 0.031 0.000 0.540 3 Q CB 0.293 29.046 28.738 0.025 0.000 0.156 3 Q HN 0.410 nan 8.270 nan 0.000 0.899 4 L N 1.928 123.185 121.223 0.056 0.000 1.935 4 L HA -0.119 4.227 4.340 0.010 0.000 0.474 4 L C -0.092 176.811 176.870 0.055 0.000 1.002 4 L CA 1.282 56.170 54.840 0.079 0.000 1.232 4 L CB -0.674 41.454 42.059 0.115 0.000 1.316 4 L HN 0.679 nan 8.230 nan 0.000 0.686 5 T N 0.455 115.033 114.554 0.040 0.000 2.918 5 T HA 0.511 4.867 4.350 0.010 0.000 0.283 5 T C 0.986 175.697 174.700 0.018 0.000 1.001 5 T CA -0.040 62.071 62.100 0.019 0.000 1.041 5 T CB 1.444 70.312 68.868 0.001 0.000 1.028 5 T HN 0.649 nan 8.240 nan 0.000 0.511 6 E N 0.118 120.325 120.200 0.011 0.000 2.150 6 E HA -0.150 4.206 4.350 0.010 0.000 0.193 6 E C 1.824 178.422 176.600 -0.003 0.000 0.985 6 E CA 1.023 57.429 56.400 0.010 0.000 0.814 6 E CB 0.001 29.704 29.700 0.006 0.000 0.752 6 E HN 0.822 nan 8.360 nan 0.000 0.466 7 E N 1.615 121.804 120.200 -0.019 0.000 2.077 7 E HA -0.230 4.126 4.350 0.010 0.000 0.193 7 E C 1.977 178.523 176.600 -0.090 0.000 0.989 7 E CA 1.392 57.769 56.400 -0.039 0.000 0.800 7 E CB -0.099 29.579 29.700 -0.037 0.000 0.746 7 E HN 0.183 nan 8.360 nan 0.000 0.452 8 Q N -0.217 119.512 119.800 -0.118 0.000 2.061 8 Q HA -0.131 4.215 4.340 0.010 0.000 0.204 8 Q C 2.251 178.044 176.000 -0.345 0.000 0.984 8 Q CA 2.085 57.718 55.803 -0.283 0.000 0.846 8 Q CB -0.187 28.459 28.738 -0.153 0.000 0.902 8 Q HN 0.421 nan 8.270 nan 0.000 0.421 9 I N 0.211 120.770 120.570 -0.018 0.000 2.226 9 I HA -0.288 3.888 4.170 0.010 0.000 0.245 9 I C 2.352 178.561 176.117 0.152 0.000 1.100 9 I CA 1.015 62.425 61.300 0.184 0.000 1.374 9 I CB -0.428 37.654 38.000 0.136 0.000 1.057 9 I HN 0.251 nan 8.210 nan 0.000 0.413 10 A N 0.283 123.132 122.820 0.048 0.000 1.972 10 A HA -0.226 4.100 4.320 0.010 0.000 0.219 10 A C 2.197 179.823 177.584 0.071 0.000 1.169 10 A CA 1.734 53.806 52.037 0.058 0.000 0.635 10 A CB -0.524 18.489 19.000 0.021 0.000 0.810 10 A HN 0.453 nan 8.150 nan 0.000 0.446 11 E N -1.139 119.042 120.200 -0.030 0.000 2.072 11 E HA -0.110 4.246 4.350 0.010 0.000 0.190 11 E C 1.609 178.274 176.600 0.109 0.000 0.982 11 E CA 1.158 57.532 56.400 -0.043 0.000 0.803 11 E CB -0.238 29.332 29.700 -0.216 0.000 0.755 11 E HN 0.653 nan 8.360 nan 0.000 0.453 12 F N 1.343 121.444 119.950 0.252 0.000 2.186 12 F HA -0.096 4.437 4.527 0.009 0.000 0.299 12 F C 2.269 178.347 175.800 0.465 0.000 1.090 12 F CA 0.983 59.190 58.000 0.345 0.000 1.307 12 F CB -0.480 38.734 39.000 0.357 0.000 1.019 12 F HN -0.109 nan 8.300 nan 0.000 0.489 13 K N 0.476 121.267 120.400 0.652 0.000 2.057 13 K HA -0.224 4.102 4.320 0.010 0.000 0.207 13 K C 2.163 179.000 176.600 0.395 0.000 1.049 13 K CA 1.600 58.222 56.287 0.558 0.000 0.931 13 K CB -0.180 32.481 32.500 0.268 0.000 0.714 13 K HN 0.286 nan 8.250 nan 0.000 0.440 14 E N -0.157 120.210 120.200 0.278 0.000 2.077 14 E HA -0.206 4.150 4.350 0.010 0.000 0.193 14 E C 1.750 178.475 176.600 0.208 0.000 0.989 14 E CA 1.166 57.682 56.400 0.193 0.000 0.800 14 E CB -0.123 29.658 29.700 0.136 0.000 0.746 14 E HN 0.410 nan 8.360 nan 0.000 0.452 15 A N 0.567 123.564 122.820 0.296 0.000 1.877 15 A HA -0.178 4.148 4.320 0.010 0.000 0.216 15 A C 2.059 179.802 177.584 0.264 0.000 1.186 15 A CA 1.368 53.623 52.037 0.363 0.000 0.620 15 A CB -1.025 18.320 19.000 0.576 0.000 0.822 15 A HN 0.518 nan 8.150 nan 0.000 0.443 16 F N 1.971 121.864 119.950 -0.094 0.000 2.126 16 F HA -0.247 4.286 4.527 0.010 0.000 0.299 16 F C 2.784 178.509 175.800 -0.125 0.000 1.096 16 F CA 2.200 59.872 58.000 -0.546 0.000 1.255 16 F CB -0.153 38.603 39.000 -0.406 0.000 0.997 16 F HN 0.336 nan 8.300 nan 0.000 0.479 17 S N 0.244 116.043 115.700 0.166 0.000 2.402 17 S HA -0.171 4.305 4.470 0.010 0.000 0.229 17 S C 2.054 176.630 174.600 -0.039 0.000 1.021 17 S CA 1.270 59.524 58.200 0.089 0.000 0.974 17 S CB -1.064 62.222 63.200 0.143 0.000 0.800 17 S HN 0.503 nan 8.310 nan 0.000 0.484 18 L N -0.706 120.483 121.223 -0.057 0.000 2.083 18 L HA -0.014 4.332 4.340 0.010 0.000 0.209 18 L C 2.384 179.069 176.870 -0.308 0.000 1.083 18 L CA 1.455 56.187 54.840 -0.180 0.000 0.752 18 L CB -0.556 41.365 42.059 -0.230 0.000 0.899 18 L HN 0.278 nan 8.230 nan 0.000 0.433 19 F N -0.238 119.566 119.950 -0.244 0.000 2.118 19 F HA -0.107 4.425 4.527 0.009 0.000 0.293 19 F C 1.399 177.012 175.800 -0.312 0.000 1.102 19 F CA 0.524 58.358 58.000 -0.277 0.000 1.247 19 F CB -0.275 38.503 39.000 -0.370 0.000 1.017 19 F HN -0.023 nan 8.300 nan 0.000 0.475 20 D N 1.035 121.272 120.400 -0.272 0.000 2.541 20 D HA -0.001 4.645 4.640 0.010 0.000 0.231 20 D C 1.116 177.356 176.300 -0.099 0.000 1.163 20 D CA 0.224 54.080 54.000 -0.241 0.000 1.077 20 D CB 0.105 40.680 40.800 -0.375 0.000 1.110 20 D HN -0.018 nan 8.370 nan 0.000 0.499 21 K N 1.548 121.904 120.400 -0.074 0.000 2.097 21 K HA -0.104 4.221 4.320 0.010 0.000 0.205 21 K C 1.090 177.674 176.600 -0.026 0.000 1.050 21 K CA 0.928 57.183 56.287 -0.053 0.000 0.938 21 K CB 0.011 32.479 32.500 -0.054 0.000 0.718 21 K HN 0.503 nan 8.250 nan 0.000 0.442 22 D N -0.492 119.898 120.400 -0.017 0.000 2.340 22 D HA 0.020 4.666 4.640 0.010 0.000 0.220 22 D C 0.951 177.261 176.300 0.016 0.000 1.039 22 D CA 0.602 54.602 54.000 -0.001 0.000 0.866 22 D CB -0.171 40.629 40.800 0.001 0.000 0.913 22 D HN 0.205 nan 8.370 nan 0.000 0.523 23 G N 2.046 110.863 108.800 0.028 0.000 2.225 23 G HA2 -0.309 3.657 3.960 0.010 0.000 0.267 23 G HA3 -0.309 3.657 3.960 0.010 0.000 0.267 23 G C 0.475 175.420 174.900 0.074 0.000 1.024 23 G CA 0.580 45.716 45.100 0.060 0.000 0.784 23 G HN 0.575 nan 8.290 nan 0.000 0.507 24 D N -0.728 119.717 120.400 0.075 0.000 2.349 24 D HA 0.339 4.985 4.640 0.010 0.000 0.214 24 D C 1.741 178.110 176.300 0.115 0.000 1.063 24 D CA 0.520 54.565 54.000 0.074 0.000 0.847 24 D CB -0.484 40.347 40.800 0.051 0.000 0.933 24 D HN 1.509 nan 8.370 nan 0.000 0.513 25 G N 0.269 109.189 108.800 0.201 0.000 2.176 25 G HA2 -0.227 3.739 3.960 0.010 0.000 0.253 25 G HA3 -0.227 3.739 3.960 0.010 0.000 0.253 25 G C 0.344 175.475 174.900 0.385 0.000 0.979 25 G CA 0.593 45.871 45.100 0.298 0.000 0.641 25 G HN 0.911 nan 8.290 nan 0.000 0.530 26 T N -1.522 113.188 114.554 0.261 0.000 2.909 26 T HA 0.735 5.091 4.350 0.010 0.000 0.299 26 T C -0.381 174.341 174.700 0.037 0.000 1.073 26 T CA -0.877 61.343 62.100 0.201 0.000 0.999 26 T CB 2.349 71.287 68.868 0.118 0.000 1.098 26 T HN 0.604 nan 8.240 nan 0.000 0.477 27 I N 3.711 124.263 120.570 -0.030 0.000 2.321 27 I HA 0.382 4.558 4.170 0.010 0.000 0.291 27 I C 1.131 177.232 176.117 -0.028 0.000 0.998 27 I CA -0.698 60.536 61.300 -0.110 0.000 1.227 27 I CB 1.733 39.596 38.000 -0.228 0.000 1.368 27 I HN 0.939 nan 8.210 nan 0.000 0.466 28 T N -0.023 114.523 114.554 -0.014 0.000 2.884 28 T HA 0.201 4.557 4.350 0.010 0.000 0.277 28 T C 1.353 176.057 174.700 0.007 0.000 0.976 28 T CA -0.084 62.017 62.100 0.002 0.000 0.956 28 T CB 1.292 70.163 68.868 0.005 0.000 1.113 28 T HN 0.699 nan 8.240 nan 0.000 0.554 29 T N -1.818 112.742 114.554 0.011 0.000 2.867 29 T HA -0.067 4.289 4.350 0.010 0.000 0.268 29 T C 1.765 176.477 174.700 0.020 0.000 1.057 29 T CA 0.957 63.066 62.100 0.016 0.000 1.136 29 T CB -0.391 68.484 68.868 0.013 0.000 0.874 29 T HN 0.664 nan 8.240 nan 0.000 0.466 30 K N 1.217 121.625 120.400 0.014 0.000 2.057 30 K HA -0.159 4.167 4.320 0.010 0.000 0.207 30 K C 2.329 178.938 176.600 0.015 0.000 1.049 30 K CA 1.680 57.974 56.287 0.011 0.000 0.931 30 K CB -0.111 32.392 32.500 0.005 0.000 0.714 30 K HN 0.538 nan 8.250 nan 0.000 0.440 31 E N 0.408 120.618 120.200 0.018 0.000 2.046 31 E HA -0.173 4.183 4.350 0.010 0.000 0.190 31 E C 2.010 178.665 176.600 0.092 0.000 0.982 31 E CA 0.731 57.146 56.400 0.026 0.000 0.800 31 E CB -0.064 29.639 29.700 0.004 0.000 0.756 31 E HN 0.135 nan 8.360 nan 0.000 0.449 32 L N 0.859 122.154 121.223 0.121 0.000 2.012 32 L HA -0.082 4.264 4.340 0.010 0.000 0.210 32 L C 2.208 179.170 176.870 0.153 0.000 1.073 32 L CA 2.194 57.157 54.840 0.206 0.000 0.748 32 L CB -0.888 41.226 42.059 0.093 0.000 0.891 32 L HN 0.126 nan 8.230 nan 0.000 0.431 33 G N -2.264 106.583 108.800 0.078 0.000 2.422 33 G HA2 -0.244 3.722 3.960 0.010 0.000 0.218 33 G HA3 -0.244 3.722 3.960 0.010 0.000 0.218 33 G C 1.455 176.373 174.900 0.030 0.000 1.146 33 G CA 1.154 46.284 45.100 0.050 0.000 0.769 33 G HN 0.428 nan 8.290 nan 0.000 0.547 34 T N 0.820 115.384 114.554 0.017 0.000 2.708 34 T HA -0.122 4.234 4.350 0.010 0.000 0.266 34 T C 2.572 177.246 174.700 -0.043 0.000 1.037 34 T CA 1.336 63.425 62.100 -0.017 0.000 1.146 34 T CB -0.251 68.598 68.868 -0.031 0.000 0.865 34 T HN 0.078 nan 8.240 nan 0.000 0.435 35 V N 1.684 121.565 119.914 -0.054 0.000 2.307 35 V HA -0.156 3.970 4.120 0.010 0.000 0.245 35 V C 2.506 178.571 176.094 -0.049 0.000 1.045 35 V CA 1.597 63.817 62.300 -0.133 0.000 1.024 35 V CB -0.600 31.020 31.823 -0.337 0.000 0.651 35 V HN 0.502 nan 8.190 nan 0.000 0.449 36 M N -0.772 118.849 119.600 0.034 0.000 2.229 36 M HA -0.160 4.326 4.480 0.010 0.000 0.264 36 M C 2.423 178.732 176.300 0.015 0.000 1.063 36 M CA 1.623 56.951 55.300 0.047 0.000 1.114 36 M CB -0.513 32.133 32.600 0.076 0.000 1.387 36 M HN 0.160 nan 8.290 nan 0.000 0.420 37 R N 0.584 121.086 120.500 0.003 0.000 2.090 37 R HA -0.083 4.262 4.340 0.010 0.000 0.228 37 R C 2.480 178.768 176.300 -0.020 0.000 1.110 37 R CA 1.772 57.869 56.100 -0.005 0.000 0.973 37 R CB -0.137 30.159 30.300 -0.006 0.000 0.869 37 R HN 0.444 nan 8.270 nan 0.000 0.440 38 S N -0.319 115.356 115.700 -0.042 0.000 2.453 38 S HA -0.031 4.445 4.470 0.010 0.000 0.231 38 S C 1.435 175.998 174.600 -0.060 0.000 1.005 38 S CA 0.676 58.838 58.200 -0.064 0.000 0.949 38 S CB -0.013 63.126 63.200 -0.103 0.000 0.774 38 S HN 0.280 nan 8.310 nan 0.000 0.510 39 L N 1.173 122.369 121.223 -0.045 0.000 2.685 39 L HA 0.401 4.747 4.340 0.010 0.000 0.233 39 L C 1.392 178.257 176.870 -0.008 0.000 1.173 39 L CA 0.176 54.995 54.840 -0.034 0.000 0.961 39 L CB -0.354 41.690 42.059 -0.025 0.000 1.217 39 L HN 0.567 nan 8.230 nan 0.000 0.478 40 G N 0.208 109.006 108.800 -0.003 0.000 2.142 40 G HA2 -0.210 3.756 3.960 0.010 0.000 0.225 40 G HA3 -0.210 3.756 3.960 0.010 0.000 0.225 40 G C -0.079 174.827 174.900 0.011 0.000 1.015 40 G CA -0.269 44.834 45.100 0.005 0.000 0.716 40 G HN 0.447 nan 8.290 nan 0.000 0.508 41 Q N -0.992 118.816 119.800 0.013 0.000 2.433 41 Q HA 0.550 4.896 4.340 0.010 0.000 0.279 41 Q C -0.248 175.762 176.000 0.016 0.000 1.105 41 Q CA -0.874 54.941 55.803 0.019 0.000 0.815 41 Q CB 1.450 30.206 28.738 0.029 0.000 1.403 41 Q HN 0.332 nan 8.270 nan 0.000 0.435 42 N N 1.502 120.212 118.700 0.017 0.000 2.696 42 N HA 0.218 4.964 4.740 0.010 0.000 0.308 42 N C -2.483 173.037 175.510 0.016 0.000 1.915 42 N CA -0.897 52.161 53.050 0.014 0.000 0.906 42 N CB 0.726 39.220 38.487 0.011 0.000 1.284 42 N HN 0.321 nan 8.380 nan 0.000 0.488 43 P HA 0.016 nan 4.420 nan 0.000 0.271 43 P C 0.475 177.785 177.300 0.016 0.000 1.220 43 P CA 0.078 63.191 63.100 0.020 0.000 0.768 43 P CB 0.684 32.401 31.700 0.028 0.000 0.848 44 T N -0.740 113.822 114.554 0.013 0.000 2.795 44 T HA -0.012 4.344 4.350 0.010 0.000 0.314 44 T C 1.286 175.993 174.700 0.012 0.000 1.069 44 T CA -0.196 61.910 62.100 0.011 0.000 1.071 44 T CB 0.825 69.699 68.868 0.009 0.000 0.988 44 T HN 0.402 nan 8.240 nan 0.000 0.543 45 E N 1.253 121.459 120.200 0.010 0.000 2.085 45 E HA -0.129 4.227 4.350 0.010 0.000 0.194 45 E C 2.264 178.869 176.600 0.009 0.000 0.994 45 E CA 1.920 58.326 56.400 0.010 0.000 0.801 45 E CB -0.971 28.733 29.700 0.008 0.000 0.743 45 E HN 0.812 nan 8.360 nan 0.000 0.453 46 A N 0.320 123.145 122.820 0.008 0.000 1.898 46 A HA -0.182 4.144 4.320 0.010 0.000 0.216 46 A C 2.114 179.703 177.584 0.007 0.000 1.181 46 A CA 1.690 53.731 52.037 0.007 0.000 0.620 46 A CB -0.586 18.417 19.000 0.006 0.000 0.819 46 A HN 0.356 nan 8.150 nan 0.000 0.442 47 E N -0.197 120.008 120.200 0.009 0.000 2.051 47 E HA -0.142 4.214 4.350 0.010 0.000 0.192 47 E C 1.934 178.540 176.600 0.010 0.000 0.991 47 E CA 1.162 57.567 56.400 0.009 0.000 0.799 47 E CB -0.275 29.432 29.700 0.012 0.000 0.748 47 E HN 0.621 nan 8.360 nan 0.000 0.449 48 L N 0.602 121.833 121.223 0.013 0.000 2.042 48 L HA -0.266 4.080 4.340 0.010 0.000 0.210 48 L C 2.671 179.546 176.870 0.008 0.000 1.076 48 L CA 1.138 55.987 54.840 0.014 0.000 0.749 48 L CB -0.304 41.766 42.059 0.019 0.000 0.893 48 L HN 0.153 nan 8.230 nan 0.000 0.432 49 Q N 0.133 119.937 119.800 0.007 0.000 2.124 49 Q HA -0.209 4.137 4.340 0.010 0.000 0.202 49 Q C 1.768 177.769 176.000 0.002 0.000 0.977 49 Q CA 1.681 57.487 55.803 0.005 0.000 0.850 49 Q CB -0.163 28.578 28.738 0.005 0.000 0.901 49 Q HN 0.386 nan 8.270 nan 0.000 0.429 50 D N -0.689 119.712 120.400 0.002 0.000 2.144 50 D HA -0.158 4.488 4.640 0.010 0.000 0.199 50 D C 1.756 178.053 176.300 -0.005 0.000 0.984 50 D CA 1.174 55.173 54.000 -0.001 0.000 0.834 50 D CB -0.113 40.687 40.800 0.000 0.000 0.955 50 D HN 0.388 nan 8.370 nan 0.000 0.465 51 M N -0.084 119.513 119.600 -0.005 0.000 2.117 51 M HA -0.098 4.388 4.480 0.010 0.000 0.262 51 M C 2.299 178.587 176.300 -0.019 0.000 1.065 51 M CA 1.076 56.368 55.300 -0.013 0.000 1.114 51 M CB -0.087 32.507 32.600 -0.011 0.000 1.361 51 M HN -0.024 nan 8.290 nan 0.000 0.408 52 I N 0.283 120.845 120.570 -0.012 0.000 2.252 52 I HA -0.295 3.881 4.170 0.010 0.000 0.245 52 I C 1.934 178.047 176.117 -0.007 0.000 1.102 52 I CA 0.978 62.273 61.300 -0.009 0.000 1.385 52 I CB -0.619 37.381 38.000 -0.001 0.000 1.064 52 I HN 0.327 nan 8.210 nan 0.000 0.414 53 N N 1.029 119.726 118.700 -0.005 0.000 2.137 53 N HA -0.206 4.540 4.740 0.010 0.000 0.190 53 N C 1.636 177.141 175.510 -0.009 0.000 1.017 53 N CA 1.247 54.295 53.050 -0.004 0.000 0.859 53 N CB -0.340 38.146 38.487 -0.003 0.000 1.002 53 N HN 0.431 nan 8.380 nan 0.000 0.428 54 E N -0.066 120.125 120.200 -0.014 0.000 2.130 54 E HA -0.138 4.218 4.350 0.010 0.000 0.196 54 E C 1.444 178.030 176.600 -0.024 0.000 0.998 54 E CA 1.551 57.939 56.400 -0.020 0.000 0.806 54 E CB 0.073 29.758 29.700 -0.026 0.000 0.738 54 E HN 0.424 nan 8.360 nan 0.000 0.459 55 V N -1.873 118.026 119.914 -0.025 0.000 3.477 55 V HA 0.151 4.276 4.120 0.010 0.000 0.297 55 V C 0.329 176.417 176.094 -0.010 0.000 1.433 55 V CA -0.182 62.101 62.300 -0.027 0.000 1.052 55 V CB 0.421 32.217 31.823 -0.045 0.000 0.895 55 V HN -0.122 nan 8.190 nan 0.000 0.438 56 D N 1.850 122.249 120.400 -0.003 0.000 2.545 56 D HA 0.483 5.129 4.640 0.010 0.000 0.227 56 D C 1.446 177.749 176.300 0.005 0.000 1.150 56 D CA 0.695 54.700 54.000 0.007 0.000 1.046 56 D CB 0.981 41.786 40.800 0.009 0.000 1.098 56 D HN 0.399 nan 8.370 nan 0.000 0.502 57 A N 3.018 125.841 122.820 0.004 0.000 1.933 57 A HA -0.187 4.139 4.320 0.010 0.000 0.218 57 A C 1.750 179.337 177.584 0.005 0.000 1.175 57 A CA 1.584 53.622 52.037 0.001 0.000 0.628 57 A CB -0.201 18.798 19.000 -0.002 0.000 0.814 57 A HN 0.572 nan 8.150 nan 0.000 0.444 58 D N -2.163 118.243 120.400 0.011 0.000 2.340 58 D HA 0.243 4.889 4.640 0.010 0.000 0.220 58 D C 1.197 177.504 176.300 0.012 0.000 1.039 58 D CA 0.958 54.965 54.000 0.012 0.000 0.866 58 D CB -0.641 40.168 40.800 0.016 0.000 0.913 58 D HN 0.810 nan 8.370 nan 0.000 0.523 59 G N 1.837 110.644 108.800 0.011 0.000 2.162 59 G HA2 -0.392 3.574 3.960 0.010 0.000 0.260 59 G HA3 -0.392 3.574 3.960 0.010 0.000 0.260 59 G C 0.855 175.763 174.900 0.012 0.000 0.976 59 G CA 0.531 45.637 45.100 0.010 0.000 0.655 59 G HN 0.578 nan 8.290 nan 0.000 0.533 60 N N 0.755 119.465 118.700 0.017 0.000 2.521 60 N HA 0.306 5.052 4.740 0.010 0.000 0.188 60 N C 1.764 177.285 175.510 0.019 0.000 1.146 60 N CA 1.250 54.311 53.050 0.019 0.000 0.893 60 N CB -0.414 38.087 38.487 0.023 0.000 0.975 60 N HN 1.706 nan 8.380 nan 0.000 0.451 61 G N -0.837 107.974 108.800 0.018 0.000 2.199 61 G HA2 -0.281 3.685 3.960 0.010 0.000 0.254 61 G HA3 -0.281 3.685 3.960 0.010 0.000 0.254 61 G C 0.158 175.070 174.900 0.019 0.000 0.982 61 G CA 0.785 45.895 45.100 0.016 0.000 0.632 61 G HN 0.890 nan 8.290 nan 0.000 0.529 62 T N -1.633 112.937 114.554 0.028 0.000 2.888 62 T HA 0.764 5.120 4.350 0.010 0.000 0.288 62 T C -0.140 174.591 174.700 0.052 0.000 1.063 62 T CA -0.893 61.228 62.100 0.035 0.000 1.010 62 T CB 2.350 71.243 68.868 0.041 0.000 1.214 62 T HN 0.563 nan 8.240 nan 0.000 0.533 63 I N 2.835 123.445 120.570 0.067 0.000 2.312 63 I HA 0.322 4.498 4.170 0.010 0.000 0.290 63 I C 0.040 176.292 176.117 0.226 0.000 1.008 63 I CA -0.808 60.562 61.300 0.116 0.000 1.226 63 I CB 0.969 39.031 38.000 0.102 0.000 1.371 63 I HN 0.780 nan 8.210 nan 0.000 0.468 64 D N 5.038 125.564 120.400 0.211 0.000 2.478 64 D HA 0.059 4.705 4.640 0.010 0.000 0.269 64 D C 0.928 177.352 176.300 0.207 0.000 1.232 64 D CA -0.355 53.791 54.000 0.244 0.000 1.059 64 D CB 0.534 41.411 40.800 0.129 0.000 1.104 64 D HN 0.377 nan 8.370 nan 0.000 0.566 65 F N 0.448 120.245 119.950 -0.255 0.000 2.069 65 F HA -0.050 4.484 4.527 0.010 0.000 0.298 65 F C -0.787 174.948 175.800 -0.108 0.000 1.113 65 F CA 1.757 59.463 58.000 -0.489 0.000 1.214 65 F CB -0.973 37.656 39.000 -0.619 0.000 0.978 65 F HN 0.289 nan 8.300 nan 0.000 0.474 66 P HA -0.196 nan 4.420 nan 0.000 0.216 66 P C 1.088 178.368 177.300 -0.033 0.000 1.153 66 P CA 1.885 64.997 63.100 0.020 0.000 0.848 66 P CB -0.210 31.514 31.700 0.039 0.000 0.787 67 E N -1.181 119.028 120.200 0.016 0.000 2.160 67 E HA -0.180 4.176 4.350 0.010 0.000 0.195 67 E C 1.886 178.490 176.600 0.007 0.000 0.991 67 E CA 0.824 57.232 56.400 0.014 0.000 0.810 67 E CB -0.598 29.133 29.700 0.051 0.000 0.742 67 E HN 0.241 nan 8.360 nan 0.000 0.466 68 F N 1.069 120.945 119.950 -0.123 0.000 2.206 68 F HA -0.053 4.479 4.527 0.009 0.000 0.298 68 F C 1.778 177.414 175.800 -0.273 0.000 1.090 68 F CA 0.845 58.746 58.000 -0.165 0.000 1.323 68 F CB 0.043 39.030 39.000 -0.023 0.000 1.028 68 F HN -0.100 nan 8.300 nan 0.000 0.492 69 L N -0.434 120.577 121.223 -0.353 0.000 2.042 69 L HA -0.243 4.103 4.340 0.010 0.000 0.210 69 L C 2.379 179.018 176.870 -0.386 0.000 1.076 69 L CA 1.832 56.367 54.840 -0.508 0.000 0.749 69 L CB -1.335 40.446 42.059 -0.462 0.000 0.893 69 L HN 0.125 nan 8.230 nan 0.000 0.432 70 T N -0.341 114.061 114.554 -0.252 0.000 2.684 70 T HA -0.289 4.067 4.350 0.010 0.000 0.267 70 T C 1.889 176.466 174.700 -0.205 0.000 1.036 70 T CA 1.615 63.606 62.100 -0.182 0.000 1.148 70 T CB -0.204 68.596 68.868 -0.114 0.000 0.863 70 T HN 0.256 nan 8.240 nan 0.000 0.436 71 M N 0.190 119.638 119.600 -0.252 0.000 2.106 71 M HA -0.135 4.351 4.480 0.010 0.000 0.259 71 M C 2.171 178.286 176.300 -0.308 0.000 1.068 71 M CA 1.824 56.961 55.300 -0.272 0.000 1.100 71 M CB -0.247 32.155 32.600 -0.331 0.000 1.351 71 M HN 0.301 nan 8.290 nan 0.000 0.404 72 M N -0.902 118.438 119.600 -0.434 0.000 2.200 72 M HA -0.103 4.383 4.480 0.010 0.000 0.265 72 M C 2.250 178.440 176.300 -0.183 0.000 1.066 72 M CA 1.423 56.526 55.300 -0.328 0.000 1.127 72 M CB -0.484 31.882 32.600 -0.389 0.000 1.379 72 M HN 0.421 nan 8.290 nan 0.000 0.420 73 A N 0.703 123.413 122.820 -0.184 0.000 1.933 73 A HA -0.156 4.170 4.320 0.010 0.000 0.218 73 A C 2.190 179.723 177.584 -0.085 0.000 1.175 73 A CA 1.589 53.559 52.037 -0.113 0.000 0.628 73 A CB -0.469 18.462 19.000 -0.115 0.000 0.814 73 A HN 0.447 nan 8.150 nan 0.000 0.444 74 R N -1.596 118.846 120.500 -0.098 0.000 2.090 74 R HA 0.058 4.404 4.340 0.010 0.000 0.219 74 R C 1.840 178.105 176.300 -0.058 0.000 1.100 74 R CA 1.147 57.205 56.100 -0.070 0.000 0.991 74 R CB -0.092 30.165 30.300 -0.072 0.000 0.893 74 R HN 0.202 nan 8.270 nan 0.000 0.443 75 K N -0.150 120.205 120.400 -0.075 0.000 2.240 75 K HA 0.199 4.524 4.320 0.010 0.000 0.202 75 K C 1.442 178.021 176.600 -0.036 0.000 1.053 75 K CA 0.568 56.823 56.287 -0.053 0.000 0.973 75 K CB 0.188 32.647 32.500 -0.067 0.000 0.924 75 K HN -0.050 nan 8.250 nan 0.000 0.477 76 M N 1.322 120.889 119.600 -0.055 0.000 2.704 76 M HA 0.054 4.540 4.480 0.010 0.000 0.215 76 M C -0.807 175.486 176.300 -0.011 0.000 1.156 76 M CA 0.639 55.925 55.300 -0.022 0.000 1.002 76 M CB -0.230 32.351 32.600 -0.033 0.000 1.781 76 M HN -0.201 nan 8.290 nan 0.000 0.486 77 K N 0.147 120.537 120.400 -0.018 0.000 2.604 77 K HA 0.173 4.499 4.320 0.010 0.000 0.313 77 K C -0.916 175.677 176.600 -0.011 0.000 1.206 77 K CA 0.043 56.326 56.287 -0.007 0.000 1.059 77 K CB 0.779 33.277 32.500 -0.004 0.000 1.363 77 K HN 0.061 nan 8.250 nan 0.000 0.494 78 D N -0.501 119.897 120.400 -0.004 0.000 2.020 78 D HA -0.021 4.625 4.640 0.010 0.000 0.321 78 D C 0.045 176.347 176.300 0.003 0.000 1.334 78 D CA 0.596 54.594 54.000 -0.004 0.000 1.243 78 D CB 0.744 41.538 40.800 -0.010 0.000 2.339 78 D HN 0.433 nan 8.370 nan 0.000 0.357 79 T N 0.022 114.580 114.554 0.008 0.000 2.888 79 T HA 0.492 4.848 4.350 0.010 0.000 0.283 79 T C -0.832 173.882 174.700 0.023 0.000 1.013 79 T CA -0.135 61.975 62.100 0.016 0.000 0.938 79 T CB 1.409 70.288 68.868 0.018 0.000 1.298 79 T HN 0.132 nan 8.240 nan 0.000 0.580 80 D N -1.395 119.024 120.400 0.033 0.000 3.453 80 D HA -0.059 4.587 4.640 0.010 0.000 0.216 80 D C 0.076 176.399 176.300 0.039 0.000 1.223 80 D CA 0.413 54.440 54.000 0.045 0.000 0.689 80 D CB -0.914 39.914 40.800 0.046 0.000 0.449 80 D HN 0.398 nan 8.370 nan 0.000 0.193 81 S N 1.392 117.120 115.700 0.046 0.000 3.916 81 S HA 0.301 4.776 4.470 0.010 0.000 0.231 81 S C -0.141 174.494 174.600 0.058 0.000 1.161 81 S CA -0.212 58.013 58.200 0.041 0.000 0.938 81 S CB 0.838 64.055 63.200 0.029 0.000 1.170 81 S HN 0.442 nan 8.310 nan 0.000 0.508 82 E N 0.159 120.395 120.200 0.060 0.000 2.430 82 E HA 0.568 4.924 4.350 0.010 0.000 0.279 82 E C -1.210 175.426 176.600 0.059 0.000 1.003 82 E CA -0.120 56.323 56.400 0.071 0.000 0.801 82 E CB 1.214 30.945 29.700 0.052 0.000 1.313 82 E HN 0.099 nan 8.360 nan 0.000 0.459 83 E N -0.266 119.965 120.200 0.052 0.000 3.799 83 E HA -0.300 4.056 4.350 0.010 0.000 0.320 83 E C 0.366 177.000 176.600 0.056 0.000 0.760 83 E CA 1.794 58.213 56.400 0.032 0.000 1.153 83 E CB -0.816 28.895 29.700 0.018 0.000 1.589 83 E HN 0.626 nan 8.360 nan 0.000 0.448 84 E N -0.998 119.254 120.200 0.086 0.000 2.568 84 E HA 0.148 4.504 4.350 0.010 0.000 0.220 84 E C 1.366 178.058 176.600 0.153 0.000 0.869 84 E CA 0.033 56.494 56.400 0.102 0.000 1.268 84 E CB -0.070 29.678 29.700 0.081 0.000 1.252 84 E HN 0.179 nan 8.360 nan 0.000 0.606 85 I N 1.901 122.580 120.570 0.182 0.000 2.546 85 I HA -0.074 4.102 4.170 0.010 0.000 0.255 85 I C 2.490 178.827 176.117 0.367 0.000 1.163 85 I CA 0.794 62.258 61.300 0.273 0.000 1.457 85 I CB -0.243 37.906 38.000 0.247 0.000 1.092 85 I HN -0.006 nan 8.210 nan 0.000 0.434 86 R N 1.086 121.745 120.500 0.265 0.000 2.115 86 R HA -0.099 4.247 4.340 0.010 0.000 0.230 86 R C 1.987 178.401 176.300 0.190 0.000 1.111 86 R CA 1.428 57.638 56.100 0.182 0.000 0.976 86 R CB -0.297 29.993 30.300 -0.017 0.000 0.870 86 R HN 0.417 nan 8.270 nan 0.000 0.445 87 E N -0.611 119.684 120.200 0.158 0.000 2.106 87 E HA -0.117 4.239 4.350 0.010 0.000 0.192 87 E C 1.873 178.580 176.600 0.177 0.000 0.984 87 E CA 1.150 57.632 56.400 0.136 0.000 0.806 87 E CB -0.149 29.616 29.700 0.108 0.000 0.750 87 E HN 0.441 nan 8.360 nan 0.000 0.458 88 A N 0.984 123.952 122.820 0.246 0.000 1.898 88 A HA -0.171 4.155 4.320 0.010 0.000 0.216 88 A C 1.960 179.740 177.584 0.328 0.000 1.181 88 A CA 0.960 53.195 52.037 0.330 0.000 0.620 88 A CB -0.663 18.582 19.000 0.408 0.000 0.819 88 A HN 0.345 nan 8.150 nan 0.000 0.442 89 F N 0.501 120.446 119.950 -0.009 0.000 2.234 89 F HA -0.090 4.430 4.527 -0.011 0.000 0.299 89 F C 2.263 178.009 175.800 -0.091 0.000 1.087 89 F CA 1.687 59.448 58.000 -0.397 0.000 1.340 89 F CB -0.163 38.636 39.000 -0.335 0.000 1.031 89 F HN 0.184 nan 8.300 nan 0.000 0.500 90 R N 0.077 120.598 120.500 0.035 0.000 2.120 90 R HA -0.118 4.228 4.340 0.010 0.000 0.234 90 R C 1.957 178.212 176.300 -0.075 0.000 1.123 90 R CA 1.668 57.743 56.100 -0.041 0.000 0.975 90 R CB -0.411 29.918 30.300 0.047 0.000 0.866 90 R HN 0.322 nan 8.270 nan 0.000 0.446 91 V N 0.474 120.392 119.914 0.006 0.000 2.358 91 V HA -0.220 3.906 4.120 0.010 0.000 0.246 91 V C 1.954 177.975 176.094 -0.123 0.000 1.047 91 V CA 1.743 64.025 62.300 -0.031 0.000 1.035 91 V CB -0.594 31.231 31.823 0.003 0.000 0.658 91 V HN 0.216 nan 8.190 nan 0.000 0.452 92 F N 0.406 120.208 119.950 -0.247 0.000 2.098 92 F HA -0.058 4.471 4.527 0.003 0.000 0.294 92 F C 1.519 177.102 175.800 -0.361 0.000 1.107 92 F CA 1.491 59.322 58.000 -0.281 0.000 1.234 92 F CB -0.167 38.605 39.000 -0.380 0.000 1.002 92 F HN 0.141 nan 8.300 nan 0.000 0.472 93 D N 0.803 120.942 120.400 -0.435 0.000 2.545 93 D HA 0.010 4.655 4.640 0.010 0.000 0.227 93 D C 1.198 177.366 176.300 -0.221 0.000 1.150 93 D CA 0.163 53.905 54.000 -0.431 0.000 1.046 93 D CB 0.202 40.498 40.800 -0.840 0.000 1.098 93 D HN 0.105 nan 8.370 nan 0.000 0.502 94 K N 1.927 122.239 120.400 -0.147 0.000 1.985 94 K HA -0.195 4.131 4.320 0.010 0.000 0.210 94 K C 1.324 177.869 176.600 -0.091 0.000 1.047 94 K CA 1.797 58.013 56.287 -0.118 0.000 0.932 94 K CB 0.074 32.484 32.500 -0.150 0.000 0.716 94 K HN 0.382 nan 8.250 nan 0.000 0.439 95 D N -1.065 119.288 120.400 -0.078 0.000 2.312 95 D HA -0.033 4.613 4.640 0.010 0.000 0.211 95 D C 0.923 177.210 176.300 -0.022 0.000 0.964 95 D CA 1.098 55.069 54.000 -0.048 0.000 0.877 95 D CB -0.165 40.612 40.800 -0.039 0.000 0.924 95 D HN 0.489 nan 8.370 nan 0.000 0.515 96 G N 1.440 110.227 108.800 -0.022 0.000 2.203 96 G HA2 -0.285 3.681 3.960 0.010 0.000 0.231 96 G HA3 -0.285 3.681 3.960 0.010 0.000 0.231 96 G C 0.445 175.376 174.900 0.052 0.000 1.058 96 G CA 0.298 45.402 45.100 0.007 0.000 0.781 96 G HN 0.589 nan 8.290 nan 0.000 0.496 97 N N 0.170 118.921 118.700 0.086 0.000 2.230 97 N HA 0.347 5.093 4.740 0.010 0.000 0.202 97 N C 1.594 177.258 175.510 0.258 0.000 1.119 97 N CA 0.755 53.899 53.050 0.157 0.000 0.851 97 N CB 0.176 38.756 38.487 0.155 0.000 0.990 97 N HN 1.615 nan 8.380 nan 0.000 0.497 98 G N -0.451 108.459 108.800 0.183 0.000 2.176 98 G HA2 -0.261 3.705 3.960 0.010 0.000 0.253 98 G HA3 -0.261 3.705 3.960 0.010 0.000 0.253 98 G C -0.687 174.153 174.900 -0.099 0.000 0.979 98 G CA 0.320 45.460 45.100 0.068 0.000 0.641 98 G HN 0.445 nan 8.290 nan 0.000 0.530 99 Y N -0.214 120.209 120.300 0.205 0.000 2.354 99 Y HA 0.602 5.152 4.550 -0.000 0.000 0.330 99 Y C 0.574 176.509 175.900 0.059 0.000 1.011 99 Y CA -1.184 57.015 58.100 0.167 0.000 1.099 99 Y CB 1.312 39.834 38.460 0.102 0.000 1.179 99 Y HN 0.102 nan 8.280 nan 0.000 0.442 100 I N 3.923 124.593 120.570 0.165 0.000 2.421 100 I HA 0.145 4.321 4.170 0.010 0.000 0.291 100 I C 0.481 176.679 176.117 0.135 0.000 1.089 100 I CA -0.091 61.253 61.300 0.074 0.000 1.354 100 I CB 0.394 38.433 38.000 0.065 0.000 1.413 100 I HN 0.626 nan 8.210 nan 0.000 0.513 101 S N 4.897 120.655 115.700 0.097 0.000 2.645 101 S HA 0.455 4.931 4.470 0.010 0.000 0.266 101 S C 1.310 175.959 174.600 0.081 0.000 1.258 101 S CA -0.265 57.985 58.200 0.083 0.000 0.990 101 S CB 1.690 64.920 63.200 0.049 0.000 0.967 101 S HN 0.688 nan 8.310 nan 0.000 0.556 102 A N 1.235 124.096 122.820 0.070 0.000 1.940 102 A HA 0.072 4.398 4.320 0.010 0.000 0.219 102 A C 2.318 179.938 177.584 0.060 0.000 1.176 102 A CA 1.932 54.009 52.037 0.067 0.000 0.631 102 A CB -1.631 17.400 19.000 0.052 0.000 0.814 102 A HN 1.323 nan 8.150 nan 0.000 0.446 103 A N -0.780 122.067 122.820 0.045 0.000 1.968 103 A HA -0.056 4.270 4.320 0.010 0.000 0.217 103 A C 1.916 179.531 177.584 0.051 0.000 1.169 103 A CA 1.408 53.470 52.037 0.041 0.000 0.638 103 A CB -0.356 18.657 19.000 0.022 0.000 0.812 103 A HN 0.615 nan 8.150 nan 0.000 0.446 104 E N -0.779 119.444 120.200 0.039 0.000 2.107 104 E HA -0.134 4.221 4.350 0.010 0.000 0.191 104 E C 1.884 178.519 176.600 0.059 0.000 0.982 104 E CA 0.948 57.365 56.400 0.028 0.000 0.809 104 E CB -0.148 29.549 29.700 -0.004 0.000 0.756 104 E HN 0.494 nan 8.360 nan 0.000 0.459 105 L N 1.347 122.625 121.223 0.092 0.000 2.046 105 L HA -0.168 4.178 4.340 0.010 0.000 0.208 105 L C 2.326 179.234 176.870 0.063 0.000 1.077 105 L CA 1.716 56.631 54.840 0.124 0.000 0.747 105 L CB -0.282 41.882 42.059 0.175 0.000 0.896 105 L HN -0.071 nan 8.230 nan 0.000 0.432 106 R N -1.705 118.832 120.500 0.063 0.000 2.120 106 R HA -0.228 4.118 4.340 0.010 0.000 0.234 106 R C 2.473 178.786 176.300 0.022 0.000 1.123 106 R CA 1.512 57.635 56.100 0.039 0.000 0.975 106 R CB -0.498 29.828 30.300 0.044 0.000 0.866 106 R HN 0.607 nan 8.270 nan 0.000 0.446 107 H N -0.175 118.863 119.070 -0.052 0.000 2.428 107 H HA -0.034 4.530 4.556 0.014 0.000 0.296 107 H C 1.832 177.090 175.328 -0.117 0.000 1.062 107 H CA 1.569 57.572 56.048 -0.074 0.000 1.350 107 H CB 0.410 30.130 29.762 -0.071 0.000 1.403 107 H HN 0.083 nan 8.280 nan 0.000 0.533 108 V N 1.152 121.003 119.914 -0.105 0.000 2.379 108 V HA -0.248 3.878 4.120 0.010 0.000 0.245 108 V C 2.724 178.683 176.094 -0.225 0.000 1.044 108 V CA 1.268 63.416 62.300 -0.253 0.000 1.036 108 V CB -0.401 31.104 31.823 -0.531 0.000 0.664 108 V HN 0.360 nan 8.190 nan 0.000 0.453 109 M N -0.135 119.378 119.600 -0.145 0.000 2.159 109 M HA -0.121 4.365 4.480 0.010 0.000 0.263 109 M C 2.223 178.452 176.300 -0.120 0.000 1.063 109 M CA 1.796 57.038 55.300 -0.098 0.000 1.110 109 M CB -1.714 30.865 32.600 -0.035 0.000 1.374 109 M HN 0.394 nan 8.290 nan 0.000 0.411 110 T N 0.431 114.895 114.554 -0.150 0.000 2.821 110 T HA -0.075 4.281 4.350 0.010 0.000 0.267 110 T C 1.633 176.211 174.700 -0.202 0.000 1.046 110 T CA 1.322 63.323 62.100 -0.165 0.000 1.139 110 T CB -0.403 68.355 68.868 -0.183 0.000 0.871 110 T HN 0.512 nan 8.240 nan 0.000 0.454 111 N N 0.599 119.141 118.700 -0.264 0.000 2.396 111 N HA 0.122 4.868 4.740 0.010 0.000 0.180 111 N C 1.605 176.997 175.510 -0.196 0.000 1.028 111 N CA 0.381 53.286 53.050 -0.242 0.000 0.893 111 N CB -0.120 38.205 38.487 -0.270 0.000 0.967 111 N HN 0.289 nan 8.380 nan 0.000 0.440 112 L N -0.843 120.267 121.223 -0.189 0.000 2.179 112 L HA 0.072 4.418 4.340 0.010 0.000 0.208 112 L C 1.714 178.469 176.870 -0.192 0.000 1.096 112 L CA 1.015 55.739 54.840 -0.193 0.000 0.779 112 L CB -0.014 41.954 42.059 -0.152 0.000 0.922 112 L HN 0.339 nan 8.230 nan 0.000 0.443 113 G N -0.782 107.929 108.800 -0.148 0.000 2.705 113 G HA2 -0.212 3.754 3.960 0.010 0.000 0.193 113 G HA3 -0.212 3.754 3.960 0.010 0.000 0.193 113 G C 0.203 175.053 174.900 -0.084 0.000 1.015 113 G CA -0.309 44.718 45.100 -0.121 0.000 0.743 113 G HN 0.255 nan 8.290 nan 0.000 0.476 114 E N 1.659 121.816 120.200 -0.072 0.000 2.104 114 E HA 0.433 4.789 4.350 0.010 0.000 0.278 114 E C 0.189 176.763 176.600 -0.043 0.000 1.127 114 E CA -0.214 56.161 56.400 -0.042 0.000 0.897 114 E CB 0.143 29.829 29.700 -0.023 0.000 1.043 114 E HN 0.287 nan 8.360 nan 0.000 0.410 115 K N 5.658 126.037 120.400 -0.035 0.000 2.997 115 K HA 0.111 4.437 4.320 0.010 0.000 0.249 115 K C -0.328 176.262 176.600 -0.016 0.000 1.284 115 K CA -0.545 55.723 56.287 -0.032 0.000 1.245 115 K CB -0.342 32.138 32.500 -0.032 0.000 1.670 115 K HN 0.376 nan 8.250 nan 0.000 0.385 116 L N -1.457 119.760 121.223 -0.010 0.000 2.483 116 L HA 0.111 4.457 4.340 0.010 0.000 0.277 116 L C 0.484 177.356 176.870 0.002 0.000 1.248 116 L CA 0.053 54.893 54.840 0.001 0.000 0.825 116 L CB -0.679 41.386 42.059 0.010 0.000 1.096 116 L HN -0.002 nan 8.230 nan 0.000 0.512 117 T N 0.113 114.671 114.554 0.007 0.000 2.828 117 T HA 0.103 4.459 4.350 0.010 0.000 0.290 117 T C 0.771 175.478 174.700 0.012 0.000 1.019 117 T CA -0.064 62.041 62.100 0.008 0.000 1.031 117 T CB 0.491 69.364 68.868 0.008 0.000 1.001 117 T HN 0.648 nan 8.240 nan 0.000 0.531 118 D N 0.730 121.138 120.400 0.012 0.000 2.178 118 D HA -0.090 4.556 4.640 0.010 0.000 0.201 118 D C 2.010 178.322 176.300 0.019 0.000 0.980 118 D CA 0.907 54.917 54.000 0.017 0.000 0.842 118 D CB -0.131 40.678 40.800 0.014 0.000 0.948 118 D HN 0.696 nan 8.370 nan 0.000 0.472 119 E N 1.581 121.791 120.200 0.016 0.000 2.077 119 E HA -0.195 4.161 4.350 0.010 0.000 0.193 119 E C 1.647 178.259 176.600 0.021 0.000 0.989 119 E CA 1.367 57.777 56.400 0.017 0.000 0.800 119 E CB -0.149 29.559 29.700 0.014 0.000 0.746 119 E HN 0.306 nan 8.360 nan 0.000 0.452 120 E N -0.363 119.850 120.200 0.021 0.000 2.204 120 E HA -0.101 4.255 4.350 0.010 0.000 0.194 120 E C 2.112 178.732 176.600 0.033 0.000 0.989 120 E CA 0.988 57.402 56.400 0.024 0.000 0.824 120 E CB 0.107 29.820 29.700 0.021 0.000 0.756 120 E HN 0.157 nan 8.360 nan 0.000 0.477 121 V N 1.452 121.387 119.914 0.035 0.000 2.358 121 V HA -0.229 3.897 4.120 0.010 0.000 0.246 121 V C 1.891 178.015 176.094 0.051 0.000 1.047 121 V CA 2.009 64.337 62.300 0.047 0.000 1.035 121 V CB -0.320 31.529 31.823 0.043 0.000 0.658 121 V HN 0.203 nan 8.190 nan 0.000 0.452 122 D N -0.272 120.153 120.400 0.041 0.000 2.224 122 D HA -0.120 4.525 4.640 0.010 0.000 0.205 122 D C 2.189 178.512 176.300 0.039 0.000 0.965 122 D CA 0.825 54.849 54.000 0.040 0.000 0.852 122 D CB 0.022 40.840 40.800 0.032 0.000 0.947 122 D HN 0.519 nan 8.370 nan 0.000 0.494 123 E N -0.609 119.612 120.200 0.035 0.000 2.110 123 E HA -0.150 4.206 4.350 0.010 0.000 0.193 123 E C 2.126 178.748 176.600 0.036 0.000 0.988 123 E CA 0.696 57.115 56.400 0.031 0.000 0.804 123 E CB -0.017 29.698 29.700 0.026 0.000 0.745 123 E HN 0.393 nan 8.360 nan 0.000 0.458 124 M N 0.295 119.923 119.600 0.047 0.000 2.099 124 M HA -0.156 4.330 4.480 0.010 0.000 0.262 124 M C 2.259 178.597 176.300 0.064 0.000 1.067 124 M CA 1.045 56.380 55.300 0.058 0.000 1.124 124 M CB -0.139 32.509 32.600 0.080 0.000 1.353 124 M HN 0.135 nan 8.290 nan 0.000 0.410 125 I N 0.381 120.993 120.570 0.071 0.000 2.127 125 I HA -0.296 3.880 4.170 0.010 0.000 0.241 125 I C 2.319 178.473 176.117 0.062 0.000 1.075 125 I CA 1.844 63.190 61.300 0.078 0.000 1.334 125 I CB -1.071 36.974 38.000 0.076 0.000 1.040 125 I HN 0.347 nan 8.210 nan 0.000 0.405 126 R N 0.201 120.730 120.500 0.048 0.000 2.189 126 R HA -0.166 4.180 4.340 0.010 0.000 0.223 126 R C 2.091 178.409 176.300 0.031 0.000 1.092 126 R CA 0.801 56.923 56.100 0.038 0.000 0.989 126 R CB -0.184 30.134 30.300 0.030 0.000 0.876 126 R HN 0.468 nan 8.270 nan 0.000 0.457 127 E N 0.547 120.765 120.200 0.030 0.000 2.047 127 E HA -0.119 4.237 4.350 0.010 0.000 0.191 127 E C 1.541 178.150 176.600 0.015 0.000 0.987 127 E CA 1.177 57.588 56.400 0.019 0.000 0.799 127 E CB 0.069 29.779 29.700 0.017 0.000 0.752 127 E HN 0.362 nan 8.360 nan 0.000 0.449 128 A N 0.433 123.268 122.820 0.026 0.000 2.238 128 A HA -0.001 4.325 4.320 0.010 0.000 0.210 128 A C 0.416 178.023 177.584 0.038 0.000 1.179 128 A CA 0.067 52.118 52.037 0.022 0.000 0.827 128 A CB 0.159 19.178 19.000 0.033 0.000 0.856 128 A HN 0.148 nan 8.150 nan 0.000 0.488 129 D N 0.098 120.525 120.400 0.046 0.000 2.422 129 D HA 0.383 5.029 4.640 0.010 0.000 0.227 129 D C 0.657 176.981 176.300 0.040 0.000 1.190 129 D CA -0.081 53.953 54.000 0.056 0.000 0.905 129 D CB 0.015 40.852 40.800 0.062 0.000 1.034 129 D HN 0.307 nan 8.370 nan 0.000 0.507 130 I N 1.810 122.402 120.570 0.036 0.000 3.228 130 I HA 0.023 4.199 4.170 0.010 0.000 0.279 130 I C 1.315 177.450 176.117 0.030 0.000 1.221 130 I CA 0.238 61.553 61.300 0.025 0.000 1.458 130 I CB 0.170 38.178 38.000 0.012 0.000 1.105 130 I HN 0.328 nan 8.210 nan 0.000 0.445 131 D N 0.162 120.589 120.400 0.045 0.000 2.369 131 D HA 0.123 4.769 4.640 0.010 0.000 0.211 131 D C 1.539 177.868 176.300 0.048 0.000 1.077 131 D CA 0.572 54.600 54.000 0.048 0.000 0.842 131 D CB 0.349 41.186 40.800 0.062 0.000 0.947 131 D HN 0.259 nan 8.370 nan 0.000 0.509 132 G N 1.722 110.550 108.800 0.047 0.000 2.176 132 G HA2 -0.333 3.633 3.960 0.010 0.000 0.253 132 G HA3 -0.333 3.633 3.960 0.010 0.000 0.253 132 G C 0.701 175.624 174.900 0.038 0.000 0.979 132 G CA 0.488 45.611 45.100 0.038 0.000 0.641 132 G HN 0.538 nan 8.290 nan 0.000 0.530 133 D N 0.696 121.127 120.400 0.051 0.000 2.363 133 D HA 0.334 4.980 4.640 0.010 0.000 0.226 133 D C 1.811 178.133 176.300 0.036 0.000 1.020 133 D CA 0.817 54.839 54.000 0.037 0.000 0.892 133 D CB -0.785 40.038 40.800 0.038 0.000 0.900 133 D HN 1.675 nan 8.370 nan 0.000 0.531 134 G N -0.260 108.570 108.800 0.051 0.000 2.148 134 G HA2 -0.290 3.675 3.960 0.010 0.000 0.254 134 G HA3 -0.290 3.675 3.960 0.010 0.000 0.254 134 G C 0.044 174.988 174.900 0.074 0.000 0.981 134 G CA 0.456 45.586 45.100 0.051 0.000 0.670 134 G HN 0.536 nan 8.290 nan 0.000 0.528 135 Q N -1.859 118.007 119.800 0.111 0.000 2.605 135 Q HA 0.693 5.039 4.340 0.010 0.000 0.296 135 Q C -0.967 175.153 176.000 0.200 0.000 1.056 135 Q CA -1.010 54.893 55.803 0.166 0.000 0.778 135 Q CB 2.771 31.637 28.738 0.215 0.000 1.497 135 Q HN 0.258 nan 8.270 nan 0.000 0.443 136 V N 2.116 122.169 119.914 0.232 0.000 2.325 136 V HA 0.218 4.344 4.120 0.010 0.000 0.280 136 V C -0.282 175.968 176.094 0.260 0.000 1.016 136 V CA -0.706 61.727 62.300 0.223 0.000 0.818 136 V CB 0.662 32.619 31.823 0.224 0.000 1.019 136 V HN 0.788 nan 8.190 nan 0.000 0.434 137 N N 2.739 121.531 118.700 0.153 0.000 2.327 137 N HA 0.105 4.851 4.740 0.010 0.000 0.257 137 N C 1.196 176.679 175.510 -0.044 0.000 1.281 137 N CA -0.517 52.517 53.050 -0.026 0.000 0.942 137 N CB 0.767 39.124 38.487 -0.217 0.000 1.199 137 N HN 0.464 nan 8.380 nan 0.000 0.532 138 Y N -0.650 119.339 120.300 -0.518 0.000 2.207 138 Y HA -0.223 4.341 4.550 0.022 0.000 0.287 138 Y C 2.307 178.015 175.900 -0.320 0.000 1.156 138 Y CA 1.893 59.460 58.100 -0.888 0.000 1.182 138 Y CB -0.188 37.678 38.460 -0.989 0.000 0.979 138 Y HN 0.789 nan 8.280 nan 0.000 0.521 139 E N -0.159 119.898 120.200 -0.238 0.000 2.106 139 E HA -0.203 4.153 4.350 0.010 0.000 0.192 139 E C 1.898 178.393 176.600 -0.175 0.000 0.984 139 E CA 1.297 57.569 56.400 -0.213 0.000 0.806 139 E CB -0.055 29.599 29.700 -0.077 0.000 0.750 139 E HN 0.652 nan 8.360 nan 0.000 0.458 140 E N -0.468 119.679 120.200 -0.088 0.000 2.208 140 E HA -0.143 4.213 4.350 0.010 0.000 0.193 140 E C 1.618 178.199 176.600 -0.032 0.000 0.988 140 E CA 0.521 56.900 56.400 -0.036 0.000 0.828 140 E CB -0.078 29.640 29.700 0.030 0.000 0.763 140 E HN 0.293 nan 8.360 nan 0.000 0.478 141 F N 0.567 120.391 119.950 -0.209 0.000 2.146 141 F HA -0.194 4.347 4.527 0.022 0.000 0.298 141 F C 2.001 177.630 175.800 -0.285 0.000 1.096 141 F CA 0.899 58.768 58.000 -0.219 0.000 1.275 141 F CB 0.130 39.028 39.000 -0.171 0.000 1.008 141 F HN -0.182 nan 8.300 nan 0.000 0.480 142 V N -0.186 119.529 119.914 -0.331 0.000 2.427 142 V HA -0.269 3.857 4.120 0.010 0.000 0.248 142 V C 2.105 178.040 176.094 -0.266 0.000 1.051 142 V CA 1.752 63.836 62.300 -0.361 0.000 1.048 142 V CB -0.640 30.942 31.823 -0.402 0.000 0.666 142 V HN 0.278 nan 8.190 nan 0.000 0.456 143 Q N -1.271 118.403 119.800 -0.209 0.000 2.245 143 Q HA -0.024 4.322 4.340 0.010 0.000 0.201 143 Q C 1.974 177.881 176.000 -0.154 0.000 0.955 143 Q CA 1.185 56.899 55.803 -0.148 0.000 0.870 143 Q CB -0.389 28.287 28.738 -0.103 0.000 0.945 143 Q HN 0.541 nan 8.270 nan 0.000 0.461 144 M N -1.053 118.428 119.600 -0.199 0.000 2.319 144 M HA -0.023 4.463 4.480 0.010 0.000 0.265 144 M C 0.946 177.105 176.300 -0.236 0.000 1.068 144 M CA 1.168 56.350 55.300 -0.197 0.000 1.118 144 M CB 0.146 32.620 32.600 -0.211 0.000 1.395 144 M HN 0.126 nan 8.290 nan 0.000 0.435 145 M N -0.937 118.474 119.600 -0.315 0.000 2.558 145 M HA 0.059 4.545 4.480 0.010 0.000 0.255 145 M C 1.860 178.059 176.300 -0.168 0.000 1.113 145 M CA 1.173 56.305 55.300 -0.280 0.000 1.097 145 M CB -1.109 31.271 32.600 -0.366 0.000 1.426 145 M HN 0.456 nan 8.290 nan 0.000 0.488 146 T N -2.982 111.485 114.554 -0.144 0.000 3.057 146 T HA 0.490 4.846 4.350 0.010 0.000 0.254 146 T C 0.896 175.551 174.700 -0.076 0.000 1.094 146 T CA 0.248 62.290 62.100 -0.097 0.000 1.088 146 T CB -0.141 68.674 68.868 -0.088 0.000 0.934 146 T HN 0.193 nan 8.240 nan 0.000 0.497 147 A N 1.326 124.098 122.820 -0.081 0.000 2.264 147 A HA 0.599 4.925 4.320 0.010 0.000 0.304 147 A C 0.424 177.976 177.584 -0.054 0.000 1.100 147 A CA -0.860 51.141 52.037 -0.060 0.000 0.839 147 A CB 0.624 19.590 19.000 -0.057 0.000 1.121 147 A HN 0.361 nan 8.150 nan 0.000 0.496 148 K N 0.000 120.375 120.400 -0.041 0.000 2.780 148 K HA 0.000 4.326 4.320 0.010 0.000 0.191 148 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 148 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543