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 2z3i_1_D DATA FIRST_RESID 2 DATA SEQUENCE PLSQEESTLI ERATATINSI PISEDYSVAS AALSSDGRIF TGVNVYHFTG DATA SEQUENCE GPCAQLVVLG TAAAAAAGNL TCIVAIGNEN RGILSPCGRC RQVLLDLHPG DATA SEQUENCE IKAIVKDSDG QPTAVGIREL LPSGYVWEG 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 0.000 177.302 177.300 0.003 0.000 1.155 2 P CA 0.000 63.102 63.100 0.004 0.000 0.800 2 P CB 0.000 31.702 31.700 0.004 0.000 0.726 3 L N -0.987 120.238 121.223 0.003 0.000 4.040 3 L HA -0.156 4.184 4.340 -0.000 0.000 0.410 3 L C 0.147 177.018 176.870 0.001 0.000 1.187 3 L CA 1.341 56.182 54.840 0.002 0.000 0.956 3 L CB -1.950 40.110 42.059 0.002 0.000 2.022 3 L HN 0.734 nan 8.230 nan 0.000 0.897 4 S N -0.306 115.395 115.700 0.001 0.000 2.558 4 S HA 0.002 4.472 4.470 -0.000 0.000 0.288 4 S C 1.323 175.922 174.600 -0.001 0.000 1.318 4 S CA 0.349 58.549 58.200 0.000 0.000 1.056 4 S CB 1.123 64.324 63.200 0.001 0.000 0.853 4 S HN 0.515 nan 8.310 nan 0.000 0.505 5 Q N 2.395 122.194 119.800 -0.003 0.000 2.197 5 Q HA -0.209 4.131 4.340 -0.000 0.000 0.211 5 Q C 1.767 177.763 176.000 -0.007 0.000 0.993 5 Q CA 1.999 57.799 55.803 -0.005 0.000 0.883 5 Q CB -0.183 28.551 28.738 -0.006 0.000 0.916 5 Q HN 0.770 nan 8.270 nan 0.000 0.418 6 E N 0.262 120.458 120.200 -0.006 0.000 2.038 6 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 6 E C 1.889 178.485 176.600 -0.006 0.000 1.000 6 E CA 1.493 57.889 56.400 -0.008 0.000 0.803 6 E CB -0.242 29.455 29.700 -0.005 0.000 0.750 6 E HN 0.637 nan 8.360 nan 0.000 0.448 7 E N 0.989 121.188 120.200 -0.003 0.000 2.107 7 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 7 E C 2.177 178.776 176.600 -0.001 0.000 0.982 7 E CA 1.175 57.575 56.400 -0.001 0.000 0.809 7 E CB -0.353 29.348 29.700 0.002 0.000 0.756 7 E HN 0.019 nan 8.360 nan 0.000 0.459 8 S N 0.695 116.393 115.700 -0.002 0.000 2.370 8 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 8 S C 2.019 176.615 174.600 -0.005 0.000 1.033 8 S CA 2.031 60.230 58.200 -0.003 0.000 1.011 8 S CB -0.582 62.616 63.200 -0.003 0.000 0.852 8 S HN 0.456 nan 8.310 nan 0.000 0.457 9 T N 2.611 117.159 114.554 -0.008 0.000 2.788 9 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 9 T C 1.654 176.346 174.700 -0.013 0.000 1.044 9 T CA 1.151 63.243 62.100 -0.013 0.000 1.139 9 T CB -0.372 68.484 68.868 -0.019 0.000 0.867 9 T HN 0.188 nan 8.240 nan 0.000 0.454 10 L N 0.795 122.013 121.223 -0.009 0.000 2.012 10 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 10 L C 2.289 179.158 176.870 -0.001 0.000 1.073 10 L CA 1.347 56.184 54.840 -0.005 0.000 0.748 10 L CB -1.009 41.050 42.059 0.000 0.000 0.891 10 L HN 0.313 nan 8.230 nan 0.000 0.431 11 I N -0.891 119.679 120.570 0.001 0.000 2.226 11 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 11 I C 2.353 178.471 176.117 0.002 0.000 1.100 11 I CA 1.124 62.426 61.300 0.003 0.000 1.374 11 I CB -0.318 37.685 38.000 0.004 0.000 1.057 11 I HN 0.338 nan 8.210 nan 0.000 0.413 12 E N 0.435 120.634 120.200 -0.002 0.000 2.058 12 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 12 E C 2.390 178.987 176.600 -0.006 0.000 0.997 12 E CA 0.964 57.361 56.400 -0.004 0.000 0.801 12 E CB -0.067 29.628 29.700 -0.008 0.000 0.746 12 E HN 0.339 nan 8.360 nan 0.000 0.450 13 R N 0.262 120.757 120.500 -0.009 0.000 2.075 13 R HA -0.029 4.311 4.340 -0.000 0.000 0.232 13 R C 2.241 178.539 176.300 -0.003 0.000 1.126 13 R CA 1.171 57.264 56.100 -0.012 0.000 0.963 13 R CB -0.693 29.594 30.300 -0.022 0.000 0.858 13 R HN 0.156 nan 8.270 nan 0.000 0.435 14 A N 0.387 123.209 122.820 0.003 0.000 1.898 14 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 14 A C 2.256 179.847 177.584 0.012 0.000 1.181 14 A CA 1.947 53.990 52.037 0.011 0.000 0.620 14 A CB -0.755 18.255 19.000 0.016 0.000 0.819 14 A HN 0.302 nan 8.150 nan 0.000 0.442 15 T N 0.490 115.050 114.554 0.009 0.000 2.708 15 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 15 T C 2.252 176.956 174.700 0.008 0.000 1.037 15 T CA 1.690 63.796 62.100 0.010 0.000 1.146 15 T CB -0.545 68.328 68.868 0.007 0.000 0.865 15 T HN 0.603 nan 8.240 nan 0.000 0.435 16 A N 1.379 124.201 122.820 0.003 0.000 1.917 16 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 16 A C 2.555 180.141 177.584 0.003 0.000 1.182 16 A CA 2.272 54.310 52.037 0.001 0.000 0.633 16 A CB -1.342 17.655 19.000 -0.004 0.000 0.819 16 A HN 0.498 nan 8.150 nan 0.000 0.448 17 T N -0.186 114.371 114.554 0.005 0.000 2.674 17 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 17 T C 1.850 176.558 174.700 0.013 0.000 1.039 17 T CA 1.535 63.639 62.100 0.006 0.000 1.150 17 T CB -0.343 68.530 68.868 0.008 0.000 0.864 17 T HN 0.345 nan 8.240 nan 0.000 0.427 18 I N 2.317 122.899 120.570 0.020 0.000 2.286 18 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 18 I C 1.594 177.726 176.117 0.025 0.000 1.115 18 I CA 1.213 62.531 61.300 0.029 0.000 1.392 18 I CB -0.512 37.509 38.000 0.035 0.000 1.065 18 I HN 0.082 nan 8.210 nan 0.000 0.418 19 N N 0.019 118.730 118.700 0.018 0.000 2.512 19 N HA -0.084 4.656 4.740 -0.000 0.000 0.183 19 N C 1.871 177.389 175.510 0.013 0.000 1.073 19 N CA 1.173 54.233 53.050 0.015 0.000 0.911 19 N CB -0.411 38.082 38.487 0.011 0.000 0.964 19 N HN 0.544 nan 8.380 nan 0.000 0.447 20 S N -0.124 115.582 115.700 0.011 0.000 2.558 20 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 20 S C 0.848 175.453 174.600 0.009 0.000 0.975 20 S CA -0.504 57.701 58.200 0.007 0.000 0.912 20 S CB -0.428 62.773 63.200 0.002 0.000 0.776 20 S HN 0.370 nan 8.310 nan 0.000 0.526 21 I N -1.128 119.453 120.570 0.017 0.000 2.750 21 I HA 0.680 4.850 4.170 -0.000 0.000 0.308 21 I C -2.950 173.189 176.117 0.037 0.000 1.016 21 I CA -3.004 58.310 61.300 0.023 0.000 1.098 21 I CB 0.769 38.783 38.000 0.023 0.000 1.279 21 I HN -0.224 nan 8.210 nan 0.000 0.454 22 P HA 0.158 nan 4.420 nan 0.000 0.266 22 P C -0.326 177.010 177.300 0.061 0.000 1.195 22 P CA -0.139 62.990 63.100 0.048 0.000 0.768 22 P CB 0.267 32.000 31.700 0.054 0.000 0.838 23 I N 1.662 122.258 120.570 0.042 0.000 2.741 23 I HA 0.038 4.208 4.170 -0.000 0.000 0.288 23 I C 0.919 177.059 176.117 0.038 0.000 1.192 23 I CA 1.168 62.490 61.300 0.037 0.000 1.426 23 I CB -0.422 37.590 38.000 0.019 0.000 1.367 23 I HN 0.353 nan 8.210 nan 0.000 0.563 24 S N 5.205 120.927 115.700 0.038 0.000 2.537 24 S HA 0.325 4.795 4.470 -0.000 0.000 0.270 24 S C 0.384 174.961 174.600 -0.039 0.000 1.142 24 S CA -0.684 57.523 58.200 0.011 0.000 0.870 24 S CB 1.651 64.897 63.200 0.076 0.000 1.112 24 S HN 0.632 nan 8.310 nan 0.000 0.466 25 E N 1.491 121.632 120.200 -0.099 0.000 2.442 25 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 25 E C 0.196 176.672 176.600 -0.207 0.000 1.030 25 E CA 0.405 56.713 56.400 -0.152 0.000 0.869 25 E CB 0.159 29.750 29.700 -0.182 0.000 0.857 25 E HN 0.588 nan 8.360 nan 0.000 0.505 26 D N -0.170 120.067 120.400 -0.272 0.000 2.216 26 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 26 D C 0.025 176.100 176.300 -0.375 0.000 0.960 26 D CA 0.866 54.613 54.000 -0.421 0.000 0.861 26 D CB 0.285 40.586 40.800 -0.832 0.000 0.985 26 D HN 0.230 nan 8.370 nan 0.000 0.493 27 Y N 0.480 120.817 120.300 0.063 0.000 2.686 27 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 27 Y C 0.746 176.670 175.900 0.040 0.000 0.996 27 Y CA -0.631 57.503 58.100 0.056 0.000 1.293 27 Y CB 1.284 39.770 38.460 0.043 0.000 1.092 27 Y HN -0.178 nan 8.280 nan 0.000 0.524 28 S N -0.405 115.385 115.700 0.151 0.000 2.733 28 S HA 0.371 4.841 4.470 -0.000 0.000 0.247 28 S C -0.295 174.352 174.600 0.077 0.000 1.043 28 S CA -0.185 58.067 58.200 0.086 0.000 1.066 28 S CB 0.377 63.601 63.200 0.040 0.000 1.045 28 S HN 0.181 nan 8.310 nan 0.000 0.586 29 V N 1.480 121.450 119.914 0.093 0.000 2.808 29 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 29 V C -0.286 175.851 176.094 0.072 0.000 1.099 29 V CA -0.485 61.858 62.300 0.072 0.000 0.920 29 V CB 1.518 33.384 31.823 0.071 0.000 1.014 29 V HN 0.534 nan 8.190 nan 0.000 0.425 30 A N 2.463 125.315 122.820 0.053 0.000 2.330 30 A HA 0.974 5.294 4.320 -0.000 0.000 0.329 30 A C -0.322 177.286 177.584 0.039 0.000 1.135 30 A CA -0.514 51.550 52.037 0.045 0.000 0.817 30 A CB 2.003 21.023 19.000 0.035 0.000 1.269 30 A HN 0.936 nan 8.150 nan 0.000 0.469 31 S N -0.925 114.798 115.700 0.038 0.000 2.569 31 S HA 0.806 5.276 4.470 -0.000 0.000 0.280 31 S C -0.916 173.707 174.600 0.038 0.000 1.111 31 S CA 0.147 58.369 58.200 0.036 0.000 0.887 31 S CB 1.656 64.879 63.200 0.038 0.000 1.095 31 S HN 2.142 nan 8.310 nan 0.000 0.476 32 A N 1.669 124.510 122.820 0.035 0.000 2.455 32 A HA 0.913 5.233 4.320 -0.000 0.000 0.300 32 A C -0.628 176.980 177.584 0.041 0.000 1.040 32 A CA -0.328 51.732 52.037 0.038 0.000 0.697 32 A CB 1.364 20.374 19.000 0.017 0.000 1.265 32 A HN 1.447 nan 8.150 nan 0.000 0.407 33 A N 1.250 124.112 122.820 0.071 0.000 2.401 33 A HA 0.771 5.091 4.320 -0.000 0.000 0.310 33 A C -1.206 176.432 177.584 0.089 0.000 1.075 33 A CA -0.514 51.562 52.037 0.064 0.000 0.746 33 A CB 1.249 20.278 19.000 0.048 0.000 1.277 33 A HN 1.599 nan 8.150 nan 0.000 0.425 34 L N 2.101 123.353 121.223 0.049 0.000 2.289 34 L HA 0.605 4.945 4.340 -0.000 0.000 0.285 34 L C 0.680 177.591 176.870 0.068 0.000 1.049 34 L CA 0.273 55.141 54.840 0.047 0.000 0.804 34 L CB 1.446 43.513 42.059 0.013 0.000 1.195 34 L HN 0.829 nan 8.230 nan 0.000 0.428 35 S N 1.829 117.607 115.700 0.130 0.000 2.652 35 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 35 S C 1.257 175.894 174.600 0.063 0.000 1.243 35 S CA -0.058 58.211 58.200 0.116 0.000 0.999 35 S CB 1.173 64.521 63.200 0.247 0.000 0.973 35 S HN 0.820 nan 8.310 nan 0.000 0.544 36 S N 0.347 116.076 115.700 0.048 0.000 2.400 36 S HA -0.201 4.269 4.470 -0.000 0.000 0.232 36 S C 1.148 175.771 174.600 0.038 0.000 1.025 36 S CA 1.319 59.541 58.200 0.037 0.000 0.993 36 S CB -0.924 62.299 63.200 0.037 0.000 0.808 36 S HN 0.921 nan 8.310 nan 0.000 0.478 37 D N 0.258 120.689 120.400 0.051 0.000 2.340 37 D HA 0.257 4.897 4.640 -0.000 0.000 0.220 37 D C 1.353 177.670 176.300 0.028 0.000 1.039 37 D CA 0.617 54.642 54.000 0.041 0.000 0.866 37 D CB -0.472 40.357 40.800 0.049 0.000 0.913 37 D HN 0.658 nan 8.370 nan 0.000 0.523 38 G N 0.171 108.987 108.800 0.027 0.000 2.176 38 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 38 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 38 G C 0.251 175.130 174.900 -0.035 0.000 0.986 38 G CA -0.228 44.871 45.100 -0.001 0.000 0.643 38 G HN 0.436 nan 8.290 nan 0.000 0.522 39 R N -0.397 120.083 120.500 -0.033 0.000 2.531 39 R HA 0.685 5.025 4.340 -0.000 0.000 0.273 39 R C 0.207 176.334 176.300 -0.288 0.000 1.070 39 R CA -0.204 55.780 56.100 -0.194 0.000 1.112 39 R CB 0.792 30.953 30.300 -0.231 0.000 1.049 39 R HN 0.280 nan 8.270 nan 0.000 0.508 40 I N 2.218 122.495 120.570 -0.490 0.000 2.441 40 I HA 0.349 4.519 4.170 -0.000 0.000 0.295 40 I C -0.868 174.831 176.117 -0.697 0.000 0.994 40 I CA -0.486 60.584 61.300 -0.383 0.000 1.144 40 I CB 1.189 39.075 38.000 -0.190 0.000 1.314 40 I HN 0.335 nan 8.210 nan 0.000 0.445 41 F N 2.824 122.761 119.950 -0.021 0.000 2.551 41 F HA 0.616 5.143 4.527 -0.000 0.000 0.316 41 F C 0.401 176.191 175.800 -0.016 0.000 1.089 41 F CA -0.594 57.395 58.000 -0.018 0.000 0.915 41 F CB 2.332 41.320 39.000 -0.020 0.000 1.186 41 F HN 0.374 nan 8.300 nan 0.000 0.456 42 T N -0.817 113.825 114.554 0.146 0.000 2.907 42 T HA 0.990 5.340 4.350 -0.000 0.000 0.290 42 T C -0.433 174.312 174.700 0.074 0.000 1.066 42 T CA -0.922 61.225 62.100 0.078 0.000 1.012 42 T CB 2.040 70.926 68.868 0.030 0.000 1.184 42 T HN 1.087 nan 8.240 nan 0.000 0.522 43 G N -0.482 108.346 108.800 0.048 0.000 2.489 43 G HA2 0.585 4.545 3.960 -0.000 0.000 0.291 43 G HA3 0.585 4.545 3.960 -0.000 0.000 0.291 43 G C -1.188 173.732 174.900 0.033 0.000 1.487 43 G CA -0.172 44.949 45.100 0.035 0.000 0.795 43 G HN 1.688 nan 8.290 nan 0.000 0.513 44 V N -1.355 118.576 119.914 0.028 0.000 2.960 44 V HA 0.864 4.984 4.120 -0.000 0.000 0.315 44 V C 0.172 176.320 176.094 0.091 0.000 1.087 44 V CA -0.778 61.556 62.300 0.058 0.000 0.982 44 V CB 1.543 33.401 31.823 0.058 0.000 1.039 44 V HN 1.280 nan 8.190 nan 0.000 0.437 45 N N 1.261 120.040 118.700 0.132 0.000 2.399 45 N HA 0.495 5.235 4.740 -0.000 0.000 0.250 45 N C -0.805 174.857 175.510 0.254 0.000 1.272 45 N CA -0.613 52.527 53.050 0.150 0.000 0.928 45 N CB 1.500 40.068 38.487 0.135 0.000 1.158 45 N HN 0.598 nan 8.380 nan 0.000 0.463 46 V N 1.268 121.304 119.914 0.203 0.000 2.357 46 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 46 V C -1.137 175.047 176.094 0.150 0.000 1.015 46 V CA -0.729 61.722 62.300 0.251 0.000 0.827 46 V CB -0.039 31.903 31.823 0.199 0.000 1.018 46 V HN 0.672 nan 8.190 nan 0.000 0.432 47 Y N 5.071 125.390 120.300 0.031 0.000 2.465 47 Y HA 0.409 4.958 4.550 -0.000 0.000 0.331 47 Y C 0.178 176.135 175.900 0.095 0.000 1.102 47 Y CA 0.673 58.789 58.100 0.026 0.000 1.358 47 Y CB 0.166 38.609 38.460 -0.029 0.000 1.213 47 Y HN 0.711 nan 8.280 nan 0.000 0.525 48 H N 6.509 125.267 119.070 -0.520 0.000 3.079 48 H HA 0.048 4.604 4.556 -0.000 0.000 0.356 48 H C -0.089 174.976 175.328 -0.438 0.000 1.221 48 H CA -0.533 55.327 56.048 -0.313 0.000 1.185 48 H CB 0.886 30.509 29.762 -0.233 0.000 1.882 48 H HN 0.696 nan 8.280 nan 0.000 0.543 49 F N 1.830 121.408 119.950 -0.620 0.000 2.333 49 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 49 F C 1.767 177.478 175.800 -0.147 0.000 1.083 49 F CA 1.218 59.018 58.000 -0.333 0.000 1.395 49 F CB -0.567 38.282 39.000 -0.252 0.000 1.056 49 F HN 0.366 nan 8.300 nan 0.000 0.529 50 T N -2.646 111.506 114.554 -0.670 0.000 3.194 50 T HA 0.427 4.777 4.350 -0.000 0.000 0.251 50 T C 1.305 175.900 174.700 -0.175 0.000 1.132 50 T CA 0.271 62.153 62.100 -0.364 0.000 1.028 50 T CB -0.531 68.127 68.868 -0.350 0.000 0.976 50 T HN 1.052 nan 8.240 nan 0.000 0.535 51 G N 0.500 109.197 108.800 -0.172 0.000 2.392 51 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 51 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 51 G C 0.248 175.067 174.900 -0.134 0.000 1.097 51 G CA -0.530 44.481 45.100 -0.147 0.000 0.840 51 G HN 0.883 nan 8.290 nan 0.000 0.492 52 G N 0.768 109.484 108.800 -0.141 0.000 2.391 52 G HA2 0.484 4.444 3.960 -0.000 0.000 0.234 52 G HA3 0.484 4.444 3.960 -0.000 0.000 0.234 52 G C -1.122 173.734 174.900 -0.073 0.000 1.284 52 G CA -0.096 44.951 45.100 -0.088 0.000 0.873 52 G HN 0.378 nan 8.290 nan 0.000 0.549 53 P HA 0.111 nan 4.420 nan 0.000 0.268 53 P C 0.418 177.723 177.300 0.007 0.000 1.205 53 P CA -0.405 62.682 63.100 -0.021 0.000 0.771 53 P CB 0.673 32.367 31.700 -0.010 0.000 0.858 54 C N 2.317 121.621 119.300 0.006 0.000 2.745 54 C HA 0.176 4.636 4.460 -0.000 0.000 0.387 54 C C 2.555 177.569 174.990 0.040 0.000 1.312 54 C CA 0.597 59.634 59.018 0.031 0.000 2.204 54 C CB -0.435 27.320 27.740 0.024 0.000 2.686 54 C HN 0.748 nan 8.230 nan 0.000 0.705 55 A N 1.017 123.870 122.820 0.054 0.000 1.948 55 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 55 A C 1.982 179.590 177.584 0.039 0.000 1.177 55 A CA 2.022 54.090 52.037 0.053 0.000 0.636 55 A CB -0.549 18.486 19.000 0.057 0.000 0.815 55 A HN 0.955 nan 8.150 nan 0.000 0.449 56 Q N -0.097 119.724 119.800 0.034 0.000 2.124 56 Q HA -0.043 4.297 4.340 -0.000 0.000 0.202 56 Q C 1.973 177.988 176.000 0.026 0.000 0.977 56 Q CA 1.481 57.302 55.803 0.030 0.000 0.850 56 Q CB -0.434 28.322 28.738 0.029 0.000 0.901 56 Q HN 0.713 nan 8.270 nan 0.000 0.429 57 L N -0.604 120.630 121.223 0.019 0.000 2.093 57 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 57 L C 2.110 178.984 176.870 0.006 0.000 1.085 57 L CA 0.610 55.455 54.840 0.009 0.000 0.755 57 L CB -0.517 41.538 42.059 -0.005 0.000 0.904 57 L HN 0.118 nan 8.230 nan 0.000 0.435 58 V N -0.509 119.412 119.914 0.013 0.000 2.343 58 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 58 V C 2.497 178.599 176.094 0.012 0.000 1.051 58 V CA 1.376 63.682 62.300 0.012 0.000 1.036 58 V CB -0.251 31.584 31.823 0.022 0.000 0.654 58 V HN 0.186 nan 8.190 nan 0.000 0.451 59 V N -0.466 119.462 119.914 0.023 0.000 2.295 59 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 59 V C 2.409 178.494 176.094 -0.013 0.000 1.049 59 V CA 1.817 64.135 62.300 0.030 0.000 1.024 59 V CB -0.576 31.276 31.823 0.048 0.000 0.648 59 V HN 0.392 nan 8.190 nan 0.000 0.447 60 L N 0.956 122.177 121.223 -0.003 0.000 2.043 60 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 60 L C 2.499 179.349 176.870 -0.033 0.000 1.075 60 L CA 2.475 57.320 54.840 0.007 0.000 0.752 60 L CB -1.464 40.632 42.059 0.061 0.000 0.891 60 L HN 0.383 nan 8.230 nan 0.000 0.432 61 G N -2.711 106.069 108.800 -0.032 0.000 2.421 61 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 61 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 61 G C 1.535 176.393 174.900 -0.068 0.000 1.143 61 G CA 1.020 46.093 45.100 -0.044 0.000 0.784 61 G HN 0.380 nan 8.290 nan 0.000 0.541 62 T N 1.698 116.213 114.554 -0.065 0.000 2.737 62 T HA 0.046 4.396 4.350 -0.000 0.000 0.265 62 T C 2.845 177.398 174.700 -0.245 0.000 1.038 62 T CA 1.389 63.451 62.100 -0.063 0.000 1.144 62 T CB -0.334 68.556 68.868 0.035 0.000 0.866 62 T HN 0.337 nan 8.240 nan 0.000 0.434 63 A N 1.638 124.175 122.820 -0.471 0.000 1.877 63 A HA 0.120 4.440 4.320 -0.000 0.000 0.216 63 A C 2.665 179.928 177.584 -0.535 0.000 1.186 63 A CA 1.912 53.333 52.037 -1.027 0.000 0.620 63 A CB -1.201 17.314 19.000 -0.808 0.000 0.822 63 A HN 0.504 nan 8.150 nan 0.000 0.443 64 A N -0.217 122.448 122.820 -0.258 0.000 1.940 64 A HA 0.141 4.461 4.320 -0.000 0.000 0.219 64 A C 2.444 179.961 177.584 -0.112 0.000 1.176 64 A CA 2.064 54.020 52.037 -0.134 0.000 0.631 64 A CB -0.941 18.017 19.000 -0.071 0.000 0.814 64 A HN 1.129 nan 8.150 nan 0.000 0.446 65 A N -0.666 122.088 122.820 -0.110 0.000 2.067 65 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 65 A C 2.069 179.628 177.584 -0.042 0.000 1.158 65 A CA 1.629 53.631 52.037 -0.059 0.000 0.661 65 A CB -0.542 18.436 19.000 -0.037 0.000 0.801 65 A HN 1.097 nan 8.150 nan 0.000 0.452 66 A N -1.773 120.999 122.820 -0.079 0.000 2.379 66 A HA 0.558 4.878 4.320 -0.000 0.000 0.236 66 A C 1.267 178.844 177.584 -0.011 0.000 1.272 66 A CA 0.921 52.959 52.037 0.001 0.000 0.886 66 A CB -0.890 18.195 19.000 0.142 0.000 0.962 66 A HN 1.916 nan 8.150 nan 0.000 0.504 67 A N -1.534 121.253 122.820 -0.055 0.000 2.745 67 A HA -0.090 4.230 4.320 -0.000 0.000 0.296 67 A C 1.589 179.159 177.584 -0.023 0.000 1.500 67 A CA 1.250 53.268 52.037 -0.031 0.000 0.766 67 A CB -2.007 16.993 19.000 -0.000 0.000 1.030 67 A HN 1.871 nan 8.150 nan 0.000 0.489 68 A N -0.928 121.832 122.820 -0.101 0.000 2.121 68 A HA 0.428 4.748 4.320 -0.000 0.000 0.218 68 A C 2.611 180.199 177.584 0.006 0.000 1.154 68 A CA 1.921 53.925 52.037 -0.055 0.000 0.679 68 A CB -0.821 17.977 19.000 -0.337 0.000 0.795 68 A HN 2.928 nan 8.150 nan 0.000 0.458 69 G N -0.164 108.641 108.800 0.008 0.000 2.547 69 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.271 69 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.271 69 G C -0.147 174.822 174.900 0.115 0.000 1.209 69 G CA -0.009 45.125 45.100 0.056 0.000 0.959 69 G HN 0.753 nan 8.290 nan 0.000 0.563 70 N N 0.635 119.404 118.700 0.114 0.000 2.411 70 N HA 0.338 5.078 4.740 -0.000 0.000 0.261 70 N C 0.177 175.675 175.510 -0.021 0.000 1.248 70 N CA -0.107 53.029 53.050 0.142 0.000 0.885 70 N CB 0.392 38.944 38.487 0.108 0.000 1.062 70 N HN 0.454 nan 8.380 nan 0.000 0.471 71 L N 1.886 122.936 121.223 -0.287 0.000 2.289 71 L HA 0.213 4.553 4.340 -0.000 0.000 0.285 71 L C 1.686 178.465 176.870 -0.151 0.000 1.049 71 L CA -0.341 54.305 54.840 -0.323 0.000 0.804 71 L CB 1.384 43.059 42.059 -0.640 0.000 1.195 71 L HN 0.734 nan 8.230 nan 0.000 0.428 72 T N -2.201 112.316 114.554 -0.061 0.000 3.023 72 T HA 0.091 4.441 4.350 -0.000 0.000 0.249 72 T C 0.378 175.071 174.700 -0.012 0.000 1.050 72 T CA -0.165 61.925 62.100 -0.017 0.000 1.088 72 T CB 0.292 69.161 68.868 0.002 0.000 0.946 72 T HN 0.526 nan 8.240 nan 0.000 0.480 73 C N 0.073 119.363 119.300 -0.017 0.000 3.170 73 C HA 0.850 5.310 4.460 -0.000 0.000 0.319 73 C C -1.810 173.176 174.990 -0.007 0.000 1.260 73 C CA -1.126 57.888 59.018 -0.006 0.000 1.374 73 C CB 1.152 28.893 27.740 0.002 0.000 1.739 73 C HN 0.694 nan 8.230 nan 0.000 0.479 74 I N 3.519 124.089 120.570 0.001 0.000 2.775 74 I HA 0.750 4.920 4.170 -0.000 0.000 0.295 74 I C -1.464 174.661 176.117 0.013 0.000 1.287 74 I CA -0.301 61.004 61.300 0.007 0.000 1.029 74 I CB 1.945 39.947 38.000 0.003 0.000 1.282 74 I HN 0.596 nan 8.210 nan 0.000 0.426 75 V N 6.256 126.181 119.914 0.017 0.000 3.007 75 V HA 0.952 5.072 4.120 -0.000 0.000 0.311 75 V C -1.006 175.102 176.094 0.022 0.000 1.120 75 V CA -0.120 62.191 62.300 0.018 0.000 0.980 75 V CB 2.066 33.898 31.823 0.014 0.000 1.033 75 V HN 0.899 nan 8.190 nan 0.000 0.429 76 A N 6.144 128.978 122.820 0.024 0.000 2.355 76 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 76 A C -1.284 176.316 177.584 0.026 0.000 1.094 76 A CA -0.580 51.474 52.037 0.028 0.000 0.764 76 A CB 1.208 20.227 19.000 0.032 0.000 1.230 76 A HN 0.617 nan 8.150 nan 0.000 0.448 77 I N 2.243 122.829 120.570 0.027 0.000 2.466 77 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 77 I C 0.860 176.995 176.117 0.029 0.000 1.026 77 I CA -0.337 60.978 61.300 0.025 0.000 1.078 77 I CB 1.014 39.026 38.000 0.020 0.000 1.249 77 I HN 0.774 nan 8.210 nan 0.000 0.429 78 G N 5.134 113.950 108.800 0.028 0.000 2.507 78 G HA2 0.293 4.253 3.960 -0.000 0.000 0.271 78 G HA3 0.293 4.253 3.960 -0.000 0.000 0.271 78 G C 0.322 175.238 174.900 0.027 0.000 1.189 78 G CA -0.409 44.709 45.100 0.030 0.000 0.859 78 G HN 0.733 nan 8.290 nan 0.000 0.542 79 N N -0.662 118.056 118.700 0.030 0.000 2.255 79 N HA 0.002 4.742 4.740 -0.000 0.000 0.253 79 N C 0.306 175.827 175.510 0.018 0.000 1.313 79 N CA 0.163 53.229 53.050 0.026 0.000 0.912 79 N CB -0.087 38.418 38.487 0.031 0.000 1.145 79 N HN 0.750 nan 8.380 nan 0.000 0.511 80 E N -1.582 118.627 120.200 0.015 0.000 2.328 80 E HA -0.288 4.062 4.350 -0.000 0.000 0.233 80 E C -0.807 175.798 176.600 0.009 0.000 1.219 80 E CA 0.588 56.994 56.400 0.010 0.000 0.717 80 E CB -1.743 27.961 29.700 0.006 0.000 1.210 80 E HN 0.633 nan 8.360 nan 0.000 0.381 81 N N -1.191 117.515 118.700 0.010 0.000 2.721 81 N HA -0.253 4.487 4.740 -0.000 0.000 0.249 81 N C 0.489 176.004 175.510 0.009 0.000 1.072 81 N CA 1.477 54.533 53.050 0.009 0.000 0.710 81 N CB -0.673 37.819 38.487 0.007 0.000 0.993 81 N HN 0.494 nan 8.380 nan 0.000 0.547 82 R N 0.401 120.908 120.500 0.011 0.000 2.240 82 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 82 R C 1.689 177.997 176.300 0.012 0.000 1.011 82 R CA 0.786 56.893 56.100 0.011 0.000 1.007 82 R CB 0.046 30.354 30.300 0.013 0.000 0.911 82 R HN 0.484 nan 8.270 nan 0.000 0.468 83 G N 1.555 110.363 108.800 0.013 0.000 2.562 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.250 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.250 83 G C -0.054 174.855 174.900 0.015 0.000 1.269 83 G CA -0.474 44.633 45.100 0.012 0.000 0.919 83 G HN 0.165 nan 8.290 nan 0.000 0.574 84 I N 1.081 121.660 120.570 0.014 0.000 2.618 84 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 84 I C 0.631 176.758 176.117 0.017 0.000 1.146 84 I CA 0.288 61.597 61.300 0.016 0.000 1.425 84 I CB 0.234 38.242 38.000 0.014 0.000 1.383 84 I HN 0.346 nan 8.210 nan 0.000 0.562 85 L N 5.898 127.133 121.223 0.021 0.000 2.341 85 L HA 0.367 4.707 4.340 -0.000 0.000 0.278 85 L C 0.227 177.111 176.870 0.023 0.000 1.005 85 L CA -0.521 54.332 54.840 0.023 0.000 0.818 85 L CB 1.668 43.743 42.059 0.028 0.000 1.259 85 L HN 0.518 nan 8.230 nan 0.000 0.418 86 S N 3.491 119.204 115.700 0.021 0.000 2.560 86 S HA 0.163 4.633 4.470 -0.000 0.000 0.284 86 S C -2.080 172.534 174.600 0.024 0.000 1.327 86 S CA -0.767 57.446 58.200 0.021 0.000 1.055 86 S CB 0.224 63.436 63.200 0.020 0.000 0.868 86 S HN 0.396 nan 8.310 nan 0.000 0.506 87 P HA 0.109 nan 4.420 nan 0.000 0.268 87 P C 0.403 177.717 177.300 0.023 0.000 1.205 87 P CA -0.485 62.629 63.100 0.024 0.000 0.771 87 P CB -0.111 31.604 31.700 0.025 0.000 0.858 88 C N 1.102 120.415 119.300 0.022 0.000 2.705 88 C HA 0.438 4.898 4.460 -0.000 0.000 0.348 88 C C 2.357 177.356 174.990 0.015 0.000 1.386 88 C CA 0.441 59.470 59.018 0.019 0.000 2.361 88 C CB -0.702 27.049 27.740 0.018 0.000 2.486 88 C HN 0.739 nan 8.230 nan 0.000 0.728 89 G N 0.058 108.866 108.800 0.012 0.000 2.422 89 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.218 89 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.218 89 G C 1.785 176.689 174.900 0.006 0.000 1.146 89 G CA 0.909 46.015 45.100 0.011 0.000 0.769 89 G HN 0.962 nan 8.290 nan 0.000 0.547 90 R N -0.535 119.963 120.500 -0.004 0.000 2.075 90 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 90 R C 2.585 178.880 176.300 -0.008 0.000 1.126 90 R CA 1.549 57.640 56.100 -0.015 0.000 0.963 90 R CB -0.677 29.605 30.300 -0.030 0.000 0.858 90 R HN 0.339 nan 8.270 nan 0.000 0.435 91 C N 0.473 119.773 119.300 0.001 0.000 2.413 91 C HA -0.077 4.383 4.460 -0.000 0.000 0.276 91 C C 2.635 177.637 174.990 0.019 0.000 1.248 91 C CA 0.983 60.007 59.018 0.010 0.000 1.742 91 C CB -0.970 26.780 27.740 0.017 0.000 2.017 91 C HN 0.544 nan 8.230 nan 0.000 0.481 92 R N 0.121 120.634 120.500 0.022 0.000 2.091 92 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 92 R C 2.228 178.549 176.300 0.036 0.000 1.136 92 R CA 1.728 57.846 56.100 0.031 0.000 0.959 92 R CB -0.402 29.917 30.300 0.031 0.000 0.856 92 R HN 0.511 nan 8.270 nan 0.000 0.437 93 Q N 0.649 120.467 119.800 0.030 0.000 2.046 93 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 93 Q C 2.001 178.015 176.000 0.023 0.000 0.975 93 Q CA 1.486 57.312 55.803 0.040 0.000 0.836 93 Q CB -0.017 28.740 28.738 0.032 0.000 0.896 93 Q HN 0.125 nan 8.270 nan 0.000 0.428 94 V N 0.606 120.520 119.914 -0.001 0.000 2.295 94 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 94 V C 2.327 178.432 176.094 0.017 0.000 1.049 94 V CA 1.804 64.094 62.300 -0.015 0.000 1.024 94 V CB -0.711 31.097 31.823 -0.025 0.000 0.648 94 V HN 0.375 nan 8.190 nan 0.000 0.447 95 L N -0.716 120.534 121.223 0.045 0.000 2.012 95 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 95 L C 2.507 179.423 176.870 0.075 0.000 1.073 95 L CA 1.469 56.360 54.840 0.084 0.000 0.748 95 L CB -0.715 41.390 42.059 0.077 0.000 0.891 95 L HN 0.344 nan 8.230 nan 0.000 0.431 96 L N -0.141 121.116 121.223 0.057 0.000 2.046 96 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 96 L C 2.061 178.959 176.870 0.045 0.000 1.077 96 L CA 1.952 56.824 54.840 0.053 0.000 0.747 96 L CB -0.651 41.441 42.059 0.055 0.000 0.896 96 L HN 0.216 nan 8.230 nan 0.000 0.432 97 D N -0.925 119.501 120.400 0.044 0.000 2.162 97 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 97 D C 2.266 178.566 176.300 -0.002 0.000 0.967 97 D CA 1.357 55.389 54.000 0.052 0.000 0.840 97 D CB 0.113 40.962 40.800 0.081 0.000 0.972 97 D HN 0.380 nan 8.370 nan 0.000 0.482 98 L N -0.907 120.278 121.223 -0.063 0.000 2.408 98 L HA 0.074 4.414 4.340 -0.000 0.000 0.215 98 L C 0.262 176.844 176.870 -0.480 0.000 1.081 98 L CA 0.537 55.233 54.840 -0.241 0.000 0.840 98 L CB 0.230 42.134 42.059 -0.258 0.000 1.002 98 L HN -0.033 nan 8.230 nan 0.000 0.468 99 H N -0.886 118.192 119.070 0.014 0.000 2.439 99 H HA 0.149 4.705 4.556 -0.000 0.000 0.228 99 H C -1.820 173.517 175.328 0.016 0.000 1.423 99 H CA -1.210 54.845 56.048 0.012 0.000 1.386 99 H CB 0.630 30.396 29.762 0.007 0.000 1.641 99 H HN -0.077 nan 8.280 nan 0.000 0.508 100 P HA -0.120 nan 4.420 nan 0.000 0.221 100 P C 1.601 178.938 177.300 0.061 0.000 1.145 100 P CA 1.130 64.265 63.100 0.059 0.000 0.795 100 P CB 0.248 31.968 31.700 0.034 0.000 0.775 101 G N -0.762 108.082 108.800 0.073 0.000 3.088 101 G HA2 0.068 4.028 3.960 -0.000 0.000 0.212 101 G HA3 0.068 4.028 3.960 -0.000 0.000 0.212 101 G C 0.532 175.464 174.900 0.054 0.000 1.173 101 G CA -0.254 44.880 45.100 0.057 0.000 0.779 101 G HN 0.283 nan 8.290 nan 0.000 0.540 102 I N 0.291 120.902 120.570 0.068 0.000 2.662 102 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 102 I C -0.202 175.934 176.117 0.033 0.000 1.046 102 I CA -0.520 60.807 61.300 0.044 0.000 1.361 102 I CB 0.966 38.996 38.000 0.050 0.000 1.429 102 I HN -0.096 nan 8.210 nan 0.000 0.558 103 K N 5.473 125.886 120.400 0.020 0.000 2.203 103 K HA 0.712 5.032 4.320 -0.000 0.000 0.251 103 K C -1.157 175.453 176.600 0.016 0.000 0.944 103 K CA -0.797 55.501 56.287 0.019 0.000 0.829 103 K CB 1.930 34.438 32.500 0.015 0.000 1.125 103 K HN 0.607 nan 8.250 nan 0.000 0.430 104 A N 3.056 125.887 122.820 0.018 0.000 2.330 104 A HA 0.522 4.842 4.320 -0.000 0.000 0.327 104 A C -0.413 177.180 177.584 0.015 0.000 1.155 104 A CA -0.806 51.241 52.037 0.017 0.000 0.803 104 A CB 0.327 19.340 19.000 0.021 0.000 1.208 104 A HN 0.729 nan 8.150 nan 0.000 0.477 105 I N 3.131 123.710 120.570 0.014 0.000 2.396 105 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 105 I C 0.230 176.356 176.117 0.014 0.000 1.056 105 I CA -0.070 61.237 61.300 0.013 0.000 1.365 105 I CB 0.781 38.788 38.000 0.011 0.000 1.407 105 I HN 0.550 nan 8.210 nan 0.000 0.509 106 V N 3.229 123.151 119.914 0.014 0.000 3.155 106 V HA 0.578 4.698 4.120 -0.000 0.000 0.313 106 V C -0.515 175.586 176.094 0.012 0.000 1.162 106 V CA -1.206 61.103 62.300 0.014 0.000 1.048 106 V CB 1.921 33.753 31.823 0.015 0.000 1.092 106 V HN 0.524 nan 8.190 nan 0.000 0.447 107 K N 1.914 122.322 120.400 0.012 0.000 2.183 107 K HA 0.397 4.717 4.320 -0.000 0.000 0.274 107 K C -0.761 175.845 176.600 0.010 0.000 1.009 107 K CA -0.488 55.805 56.287 0.010 0.000 0.888 107 K CB 1.121 33.627 32.500 0.010 0.000 1.078 107 K HN 1.004 nan 8.250 nan 0.000 0.459 108 D N 0.959 121.364 120.400 0.009 0.000 2.414 108 D HA -0.065 4.575 4.640 -0.000 0.000 0.251 108 D C 1.070 177.375 176.300 0.008 0.000 1.252 108 D CA -0.341 53.664 54.000 0.008 0.000 0.999 108 D CB 0.386 41.190 40.800 0.008 0.000 1.093 108 D HN 0.394 nan 8.370 nan 0.000 0.515 109 S N -0.602 115.103 115.700 0.007 0.000 2.392 109 S HA -0.289 4.181 4.470 -0.000 0.000 0.232 109 S C 0.992 175.595 174.600 0.006 0.000 1.041 109 S CA 1.592 59.796 58.200 0.007 0.000 1.026 109 S CB -0.607 62.597 63.200 0.006 0.000 0.845 109 S HN 0.519 nan 8.310 nan 0.000 0.465 110 D N 1.426 121.829 120.400 0.006 0.000 2.336 110 D HA 0.311 4.951 4.640 -0.000 0.000 0.229 110 D C 1.352 177.656 176.300 0.006 0.000 1.061 110 D CA 0.765 54.769 54.000 0.005 0.000 0.875 110 D CB -0.383 40.420 40.800 0.005 0.000 0.904 110 D HN 0.638 nan 8.370 nan 0.000 0.525 111 G N 0.838 109.641 108.800 0.006 0.000 2.198 111 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 111 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 111 G C 0.080 174.984 174.900 0.006 0.000 1.025 111 G CA -0.031 45.073 45.100 0.007 0.000 0.769 111 G HN 0.163 nan 8.290 nan 0.000 0.507 112 Q N -0.420 119.384 119.800 0.006 0.000 2.245 112 Q HA 0.445 4.785 4.340 -0.000 0.000 0.256 112 Q C -2.419 173.585 176.000 0.007 0.000 0.942 112 Q CA -2.312 53.495 55.803 0.006 0.000 0.896 112 Q CB 1.548 30.289 28.738 0.005 0.000 1.272 112 Q HN 0.147 nan 8.270 nan 0.000 0.442 113 P HA 0.019 nan 4.420 nan 0.000 0.263 113 P C -0.540 176.764 177.300 0.007 0.000 1.195 113 P CA 0.461 63.565 63.100 0.007 0.000 0.762 113 P CB 0.529 32.232 31.700 0.006 0.000 0.799 114 T N 2.137 116.696 114.554 0.008 0.000 2.952 114 T HA 0.660 5.010 4.350 -0.000 0.000 0.305 114 T C -1.246 173.459 174.700 0.010 0.000 1.064 114 T CA -0.637 61.468 62.100 0.008 0.000 1.008 114 T CB 0.647 69.520 68.868 0.008 0.000 1.078 114 T HN 0.223 nan 8.240 nan 0.000 0.459 115 A N 3.947 126.772 122.820 0.009 0.000 2.260 115 A HA 0.722 5.042 4.320 -0.000 0.000 0.308 115 A C -0.502 177.089 177.584 0.012 0.000 1.254 115 A CA -0.431 51.612 52.037 0.010 0.000 0.874 115 A CB 0.477 19.483 19.000 0.009 0.000 1.153 115 A HN 0.743 nan 8.150 nan 0.000 0.527 116 V N 2.488 122.410 119.914 0.014 0.000 2.540 116 V HA 0.565 4.685 4.120 -0.000 0.000 0.302 116 V C 1.060 177.165 176.094 0.018 0.000 1.035 116 V CA -0.368 61.941 62.300 0.015 0.000 0.873 116 V CB 1.693 33.526 31.823 0.016 0.000 0.992 116 V HN 1.188 nan 8.190 nan 0.000 0.428 117 G N 2.645 111.456 108.800 0.018 0.000 2.287 117 G HA2 0.126 4.086 3.960 -0.000 0.000 0.235 117 G HA3 0.126 4.086 3.960 -0.000 0.000 0.235 117 G C 0.856 175.771 174.900 0.025 0.000 1.258 117 G CA 0.032 45.145 45.100 0.022 0.000 0.884 117 G HN 0.777 nan 8.290 nan 0.000 0.518 118 I N 1.859 122.447 120.570 0.030 0.000 2.264 118 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 118 I C 2.736 178.872 176.117 0.033 0.000 1.111 118 I CA 1.346 62.667 61.300 0.034 0.000 1.382 118 I CB -0.050 37.977 38.000 0.044 0.000 1.060 118 I HN 0.622 nan 8.210 nan 0.000 0.418 119 R N 0.150 120.668 120.500 0.031 0.000 2.152 119 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 119 R C 1.783 178.099 176.300 0.026 0.000 1.117 119 R CA 1.150 57.267 56.100 0.029 0.000 0.981 119 R CB -0.208 30.106 30.300 0.025 0.000 0.870 119 R HN 0.394 nan 8.270 nan 0.000 0.451 120 E N 0.370 120.584 120.200 0.024 0.000 2.358 120 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 120 E C 1.703 178.317 176.600 0.023 0.000 1.010 120 E CA 0.714 57.127 56.400 0.021 0.000 0.856 120 E CB 0.111 29.822 29.700 0.019 0.000 0.795 120 E HN 0.394 nan 8.360 nan 0.000 0.504 121 L N -0.312 120.926 121.223 0.025 0.000 2.509 121 L HA 0.141 4.481 4.340 -0.000 0.000 0.222 121 L C 0.982 177.870 176.870 0.029 0.000 1.123 121 L CA 0.235 55.091 54.840 0.026 0.000 0.856 121 L CB 0.304 42.378 42.059 0.026 0.000 0.985 121 L HN -0.057 nan 8.230 nan 0.000 0.456 122 L N 1.950 123.193 121.223 0.033 0.000 2.529 122 L HA 0.327 4.667 4.340 -0.000 0.000 0.246 122 L C -2.276 174.617 176.870 0.039 0.000 1.394 122 L CA -1.558 53.305 54.840 0.039 0.000 0.906 122 L CB 1.129 43.217 42.059 0.049 0.000 1.170 122 L HN -0.129 nan 8.230 nan 0.000 0.501 123 P HA -0.045 nan 4.420 nan 0.000 0.268 123 P C 0.544 177.866 177.300 0.037 0.000 1.205 123 P CA 0.590 63.709 63.100 0.030 0.000 0.771 123 P CB 1.291 33.006 31.700 0.025 0.000 0.858 124 S N 1.202 116.923 115.700 0.035 0.000 3.631 124 S HA -0.145 4.325 4.470 -0.000 0.000 0.366 124 S C 0.730 175.367 174.600 0.062 0.000 0.993 124 S CA 0.426 58.651 58.200 0.042 0.000 1.167 124 S CB -1.840 61.384 63.200 0.040 0.000 0.909 124 S HN 0.966 nan 8.310 nan 0.000 0.478 125 G N 1.511 110.348 108.800 0.061 0.000 2.380 125 G HA2 0.317 4.277 3.960 -0.000 0.000 0.242 125 G HA3 0.317 4.277 3.960 -0.000 0.000 0.242 125 G C -0.377 174.593 174.900 0.116 0.000 1.298 125 G CA -0.121 45.032 45.100 0.088 0.000 0.878 125 G HN 0.787 nan 8.290 nan 0.000 0.542 126 Y N 3.330 123.656 120.300 0.043 0.000 2.544 126 Y HA 0.322 4.872 4.550 -0.000 0.000 0.330 126 Y C 0.454 176.402 175.900 0.080 0.000 1.136 126 Y CA -0.484 57.652 58.100 0.059 0.000 1.417 126 Y CB 0.822 39.321 38.460 0.065 0.000 1.229 126 Y HN 0.497 nan 8.280 nan 0.000 0.532 127 V N 4.908 124.563 119.914 -0.431 0.000 2.328 127 V HA 0.243 4.363 4.120 -0.000 0.000 0.278 127 V C -0.658 175.154 176.094 -0.471 0.000 1.021 127 V CA -1.263 60.857 62.300 -0.299 0.000 0.838 127 V CB 0.242 31.971 31.823 -0.156 0.000 0.999 127 V HN 0.883 nan 8.190 nan 0.000 0.447 128 W N 4.870 125.928 121.300 -0.404 0.000 2.308 128 W HA 0.408 5.068 4.660 -0.000 0.000 0.324 128 W C 0.486 176.907 176.519 -0.163 0.000 1.387 128 W CA 0.315 57.510 57.345 -0.251 0.000 1.250 128 W CB 0.584 30.043 29.460 -0.002 0.000 1.257 128 W HN 0.723 nan 8.180 nan 0.000 0.554 129 E N 3.318 123.129 120.200 -0.648 0.000 3.552 129 E HA 0.582 4.931 4.350 -0.000 0.000 0.264 129 E C 0.701 176.699 176.600 -1.003 0.000 1.170 129 E CA 0.204 56.241 56.400 -0.604 0.000 1.313 129 E CB -0.449 29.020 29.700 -0.384 0.000 1.522 129 E HN 0.643 nan 8.360 nan 0.000 0.653 130 G N 0.000 108.425 108.800 -0.626 0.000 5.446 130 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 130 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 130 G CA 0.000 44.767 45.100 -0.556 0.000 0.502 130 G HN 0.000 nan 8.290 nan 0.000 0.925