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 1std_1_A DATA FIRST_RESID 9 DATA SEQUENCE DEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FG 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.330 176.300 0.049 0.000 2.045 9 D CA 0.000 54.026 54.000 0.044 0.000 0.868 9 D CB 0.000 40.830 40.800 0.050 0.000 0.688 10 E N 0.781 121.010 120.200 0.047 0.000 2.445 10 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 10 E C -0.476 176.148 176.600 0.039 0.000 1.018 10 E CA -1.078 55.349 56.400 0.045 0.000 0.816 10 E CB 1.476 31.198 29.700 0.037 0.000 1.356 10 E HN 0.440 nan 8.360 nan 0.000 0.462 11 I N -0.821 119.759 120.570 0.017 0.000 2.823 11 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 11 I C 0.255 176.382 176.117 0.018 0.000 1.091 11 I CA -0.513 60.782 61.300 -0.008 0.000 1.365 11 I CB 0.853 38.776 38.000 -0.128 0.000 1.427 11 I HN 0.620 nan 8.210 nan 0.000 0.583 12 T N 0.892 115.473 114.554 0.045 0.000 2.918 12 T HA 0.264 4.614 4.350 -0.000 0.000 0.283 12 T C 0.608 175.373 174.700 0.109 0.000 1.001 12 T CA -0.514 61.636 62.100 0.083 0.000 1.041 12 T CB 1.437 70.363 68.868 0.096 0.000 1.028 12 T HN 0.635 nan 8.240 nan 0.000 0.511 13 F N 1.831 121.783 119.950 0.004 0.000 2.120 13 F HA -0.157 4.370 4.527 -0.001 0.000 0.300 13 F C 2.546 178.391 175.800 0.074 0.000 1.095 13 F CA 2.079 60.101 58.000 0.037 0.000 1.249 13 F CB -0.937 38.072 39.000 0.015 0.000 0.995 13 F HN 0.653 nan 8.300 nan 0.000 0.480 14 S N 0.130 115.839 115.700 0.015 0.000 2.370 14 S HA -0.233 4.237 4.470 -0.000 0.000 0.226 14 S C 1.650 176.207 174.600 -0.071 0.000 1.033 14 S CA 1.499 59.664 58.200 -0.058 0.000 1.011 14 S CB -0.579 62.650 63.200 0.047 0.000 0.852 14 S HN 0.453 nan 8.310 nan 0.000 0.457 15 D N 0.293 120.698 120.400 0.009 0.000 2.104 15 D HA -0.115 4.525 4.640 -0.000 0.000 0.194 15 D C 1.677 177.748 176.300 -0.381 0.000 0.994 15 D CA 1.121 55.109 54.000 -0.020 0.000 0.830 15 D CB -0.472 40.303 40.800 -0.042 0.000 0.959 15 D HN 0.508 nan 8.370 nan 0.000 0.452 16 Y N 1.477 121.478 120.300 -0.500 0.000 2.181 16 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 16 Y C 2.199 177.760 175.900 -0.565 0.000 1.146 16 Y CA 1.249 58.972 58.100 -0.629 0.000 1.164 16 Y CB -0.406 37.808 38.460 -0.410 0.000 0.982 16 Y HN -0.084 nan 8.280 nan 0.000 0.515 17 L N -0.558 120.316 121.223 -0.582 0.000 2.083 17 L HA -0.155 4.184 4.340 -0.000 0.000 0.209 17 L C 2.739 179.386 176.870 -0.372 0.000 1.083 17 L CA 1.236 55.765 54.840 -0.517 0.000 0.752 17 L CB -1.232 40.553 42.059 -0.457 0.000 0.899 17 L HN 0.403 nan 8.230 nan 0.000 0.433 18 G N 0.217 108.852 108.800 -0.276 0.000 2.418 18 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 18 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 18 G C 1.626 176.370 174.900 -0.260 0.000 1.158 18 G CA 0.594 45.629 45.100 -0.108 0.000 0.771 18 G HN 0.228 nan 8.290 nan 0.000 0.545 19 L N -0.417 120.423 121.223 -0.638 0.000 2.072 19 L HA 0.057 4.397 4.340 -0.000 0.000 0.205 19 L C 3.047 179.575 176.870 -0.570 0.000 1.079 19 L CA 0.712 54.998 54.840 -0.923 0.000 0.752 19 L CB -0.299 40.679 42.059 -1.801 0.000 0.906 19 L HN 0.192 nan 8.230 nan 0.000 0.436 20 M N -0.680 118.602 119.600 -0.530 0.000 2.086 20 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 20 M C 2.318 178.570 176.300 -0.079 0.000 1.067 20 M CA 2.036 57.194 55.300 -0.237 0.000 1.116 20 M CB -0.426 31.948 32.600 -0.378 0.000 1.348 20 M HN 0.223 nan 8.290 nan 0.000 0.407 21 T N -0.553 113.932 114.554 -0.115 0.000 2.803 21 T HA -0.192 4.158 4.350 -0.000 0.000 0.269 21 T C 1.789 176.547 174.700 0.097 0.000 1.052 21 T CA 1.180 63.275 62.100 -0.009 0.000 1.136 21 T CB -0.542 68.302 68.868 -0.040 0.000 0.864 21 T HN 0.510 nan 8.240 nan 0.000 0.467 22 C N 0.482 119.834 119.300 0.087 0.000 2.462 22 C HA 0.037 4.497 4.460 -0.000 0.000 0.278 22 C C 2.798 177.958 174.990 0.283 0.000 1.253 22 C CA 0.668 59.813 59.018 0.212 0.000 1.713 22 C CB -1.103 26.788 27.740 0.252 0.000 2.049 22 C HN 0.406 nan 8.230 nan 0.000 0.477 23 V N -0.590 119.500 119.914 0.295 0.000 2.667 23 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 23 V C 1.864 178.104 176.094 0.244 0.000 1.065 23 V CA 1.981 64.457 62.300 0.292 0.000 1.083 23 V CB -0.812 31.165 31.823 0.256 0.000 0.692 23 V HN 0.730 nan 8.190 nan 0.000 0.468 24 Y N 0.944 121.296 120.300 0.086 0.000 2.163 24 Y HA -0.123 4.427 4.550 -0.000 0.000 0.288 24 Y C 2.544 178.448 175.900 0.006 0.000 1.136 24 Y CA 2.161 60.276 58.100 0.025 0.000 1.147 24 Y CB 0.019 38.472 38.460 -0.010 0.000 0.987 24 Y HN 0.268 nan 8.280 nan 0.000 0.509 25 E N -0.351 119.977 120.200 0.213 0.000 2.110 25 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 25 E C 1.842 178.417 176.600 -0.041 0.000 0.988 25 E CA 1.389 57.845 56.400 0.092 0.000 0.804 25 E CB -0.979 28.806 29.700 0.141 0.000 0.745 25 E HN 0.745 nan 8.360 nan 0.000 0.458 26 W N 1.888 123.049 121.300 -0.233 0.000 2.329 26 W HA -0.246 4.415 4.660 0.000 0.000 0.324 26 W C 2.490 178.634 176.519 -0.625 0.000 1.222 26 W CA 2.779 59.830 57.345 -0.489 0.000 1.270 26 W CB -0.695 28.332 29.460 -0.721 0.000 1.167 26 W HN 0.035 nan 8.180 nan 0.000 0.467 27 A N 0.102 122.586 122.820 -0.560 0.000 1.873 27 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 27 A C 1.756 178.941 177.584 -0.665 0.000 1.193 27 A CA 2.585 54.134 52.037 -0.813 0.000 0.629 27 A CB -1.457 17.362 19.000 -0.301 0.000 0.826 27 A HN 0.465 nan 8.150 nan 0.000 0.447 28 D N -0.764 119.299 120.400 -0.561 0.000 2.183 28 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 28 D C 2.324 178.421 176.300 -0.339 0.000 0.969 28 D CA 1.531 55.250 54.000 -0.469 0.000 0.842 28 D CB 0.006 40.445 40.800 -0.602 0.000 0.957 28 D HN 0.526 nan 8.370 nan 0.000 0.484 29 S N -0.999 114.518 115.700 -0.305 0.000 2.428 29 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 29 S C 1.864 176.275 174.600 -0.315 0.000 1.014 29 S CA 0.383 58.422 58.200 -0.269 0.000 0.957 29 S CB -0.616 62.484 63.200 -0.165 0.000 0.784 29 S HN 0.207 nan 8.310 nan 0.000 0.499 30 Y N 2.863 122.842 120.300 -0.536 0.000 2.145 30 Y HA -0.034 4.516 4.550 -0.000 0.000 0.286 30 Y C 2.296 177.958 175.900 -0.396 0.000 1.145 30 Y CA 0.658 58.452 58.100 -0.510 0.000 1.148 30 Y CB -1.008 36.916 38.460 -0.894 0.000 0.981 30 Y HN 0.269 nan 8.280 nan 0.000 0.507 31 D N -0.713 119.568 120.400 -0.199 0.000 2.097 31 D HA -0.131 4.508 4.640 -0.000 0.000 0.195 31 D C 2.168 178.380 176.300 -0.147 0.000 0.989 31 D CA 1.847 55.779 54.000 -0.114 0.000 0.827 31 D CB -0.586 40.155 40.800 -0.098 0.000 0.966 31 D HN 0.365 nan 8.370 nan 0.000 0.456 32 S N 0.016 115.588 115.700 -0.213 0.000 2.561 32 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 32 S C 0.767 175.167 174.600 -0.334 0.000 0.977 32 S CA 0.066 58.135 58.200 -0.219 0.000 0.926 32 S CB -0.243 62.836 63.200 -0.202 0.000 0.769 32 S HN 0.208 nan 8.310 nan 0.000 0.533 33 K N 1.019 121.110 120.400 -0.515 0.000 3.035 33 K HA -0.163 4.156 4.320 -0.000 0.000 0.262 33 K C -0.767 175.014 176.600 -1.365 0.000 1.024 33 K CA 0.910 56.624 56.287 -0.955 0.000 0.748 33 K CB -1.524 30.798 32.500 -0.296 0.000 1.247 33 K HN 0.477 nan 8.250 nan 0.000 0.482 34 D N -0.120 119.647 120.400 -1.054 0.000 2.479 34 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 34 D C 0.456 176.370 176.300 -0.644 0.000 1.131 34 D CA -0.507 53.073 54.000 -0.701 0.000 0.916 34 D CB 0.069 40.655 40.800 -0.356 0.000 1.022 34 D HN 0.233 nan 8.370 nan 0.000 0.515 35 W N 1.885 123.169 121.300 -0.027 0.000 2.584 35 W HA 0.005 4.665 4.660 -0.000 0.000 0.264 35 W C 1.744 178.267 176.519 0.006 0.000 1.264 35 W CA -0.477 56.856 57.345 -0.021 0.000 1.306 35 W CB 0.312 29.746 29.460 -0.043 0.000 1.110 35 W HN 0.256 nan 8.180 nan 0.000 0.606 36 D N 0.349 120.813 120.400 0.106 0.000 2.178 36 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 36 D C 2.144 178.485 176.300 0.068 0.000 0.974 36 D CA 0.995 55.047 54.000 0.086 0.000 0.841 36 D CB -0.231 40.598 40.800 0.047 0.000 0.953 36 D HN 0.150 nan 8.370 nan 0.000 0.478 37 R N 0.312 120.825 120.500 0.022 0.000 2.073 37 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 37 R C 2.440 178.784 176.300 0.073 0.000 1.134 37 R CA 0.511 56.623 56.100 0.021 0.000 0.952 37 R CB -0.511 29.765 30.300 -0.039 0.000 0.850 37 R HN 0.236 nan 8.270 nan 0.000 0.433 38 L N 0.543 121.832 121.223 0.111 0.000 2.046 38 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 38 L C 2.376 179.378 176.870 0.220 0.000 1.077 38 L CA 1.464 56.425 54.840 0.201 0.000 0.747 38 L CB -0.205 42.050 42.059 0.326 0.000 0.896 38 L HN 0.226 nan 8.230 nan 0.000 0.432 39 R N -0.224 120.391 120.500 0.193 0.000 2.152 39 R HA -0.176 4.164 4.340 -0.000 0.000 0.232 39 R C 2.033 178.421 176.300 0.147 0.000 1.117 39 R CA 1.035 57.239 56.100 0.174 0.000 0.981 39 R CB -0.135 30.248 30.300 0.139 0.000 0.870 39 R HN 0.359 nan 8.270 nan 0.000 0.451 40 K N 0.515 120.990 120.400 0.125 0.000 2.439 40 K HA -0.039 4.281 4.320 -0.000 0.000 0.197 40 K C 1.429 178.105 176.600 0.125 0.000 1.041 40 K CA 1.050 57.400 56.287 0.105 0.000 0.970 40 K CB 0.423 32.972 32.500 0.081 0.000 0.773 40 K HN 0.177 nan 8.250 nan 0.000 0.479 41 V N -1.324 118.689 119.914 0.165 0.000 3.276 41 V HA 0.281 4.401 4.120 -0.000 0.000 0.319 41 V C 0.257 176.508 176.094 0.261 0.000 1.427 41 V CA -0.693 61.727 62.300 0.199 0.000 1.102 41 V CB -0.708 31.237 31.823 0.204 0.000 1.020 41 V HN 0.083 nan 8.190 nan 0.000 0.456 42 I N -0.856 119.866 120.570 0.252 0.000 2.648 42 I HA 0.973 5.142 4.170 -0.000 0.000 0.304 42 I C 0.429 176.643 176.117 0.162 0.000 1.009 42 I CA -0.915 60.551 61.300 0.276 0.000 1.114 42 I CB 1.671 39.875 38.000 0.340 0.000 1.293 42 I HN 0.028 nan 8.210 nan 0.000 0.449 43 A N 5.320 128.198 122.820 0.096 0.000 2.304 43 A HA 0.539 4.859 4.320 -0.000 0.000 0.271 43 A C -1.366 176.230 177.584 0.021 0.000 1.091 43 A CA -1.423 50.637 52.037 0.037 0.000 0.812 43 A CB -0.391 18.602 19.000 -0.012 0.000 1.056 43 A HN 0.760 nan 8.150 nan 0.000 0.489 44 P HA -0.096 nan 4.420 nan 0.000 0.217 44 P C 0.576 177.866 177.300 -0.017 0.000 1.151 44 P CA 2.117 65.220 63.100 0.005 0.000 0.849 44 P CB -0.287 31.412 31.700 -0.003 0.000 0.787 45 T N -2.960 111.563 114.554 -0.052 0.000 2.912 45 T HA 0.670 5.020 4.350 -0.000 0.000 0.299 45 T C -0.704 173.908 174.700 -0.147 0.000 1.052 45 T CA -0.900 61.151 62.100 -0.081 0.000 0.996 45 T CB 1.722 70.548 68.868 -0.071 0.000 1.070 45 T HN -0.248 nan 8.240 nan 0.000 0.465 46 L N 1.271 122.371 121.223 -0.205 0.000 2.341 46 L HA 0.646 4.986 4.340 -0.000 0.000 0.267 46 L C 0.293 176.988 176.870 -0.293 0.000 1.009 46 L CA -1.022 53.626 54.840 -0.321 0.000 0.819 46 L CB 1.978 43.728 42.059 -0.515 0.000 1.323 46 L HN 0.680 nan 8.230 nan 0.000 0.425 47 R N 2.376 122.678 120.500 -0.330 0.000 2.196 47 R HA 0.493 4.833 4.340 -0.000 0.000 0.340 47 R C -1.239 174.970 176.300 -0.151 0.000 1.043 47 R CA -0.507 55.405 56.100 -0.313 0.000 0.883 47 R CB 0.374 30.249 30.300 -0.709 0.000 1.078 47 R HN 0.410 nan 8.270 nan 0.000 0.462 48 I N 4.264 124.779 120.570 -0.091 0.000 2.330 48 I HA 0.157 4.326 4.170 -0.000 0.000 0.286 48 I C -0.319 175.798 176.117 -0.001 0.000 1.025 48 I CA -0.649 60.569 61.300 -0.136 0.000 1.197 48 I CB 1.260 39.064 38.000 -0.327 0.000 1.358 48 I HN 0.562 nan 8.210 nan 0.000 0.467 49 D N 6.802 127.254 120.400 0.088 0.000 2.477 49 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 49 D C -0.413 176.014 176.300 0.213 0.000 1.102 49 D CA -0.283 53.801 54.000 0.141 0.000 0.901 49 D CB 0.519 41.460 40.800 0.234 0.000 1.026 49 D HN 0.221 nan 8.370 nan 0.000 0.515 50 Y N 2.225 122.514 120.300 -0.017 0.000 2.746 50 Y HA 0.239 4.789 4.550 -0.000 0.000 0.312 50 Y C 1.813 177.463 175.900 -0.417 0.000 1.117 50 Y CA -0.485 57.361 58.100 -0.424 0.000 1.324 50 Y CB -0.022 38.228 38.460 -0.350 0.000 1.173 50 Y HN 0.292 nan 8.280 nan 0.000 0.529 51 R N -0.288 120.174 120.500 -0.064 0.000 2.075 51 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 51 R C 2.319 178.598 176.300 -0.034 0.000 1.126 51 R CA 1.582 57.649 56.100 -0.056 0.000 0.963 51 R CB -0.324 29.965 30.300 -0.018 0.000 0.858 51 R HN 0.311 nan 8.270 nan 0.000 0.435 52 S N 1.467 117.166 115.700 -0.003 0.000 2.374 52 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 52 S C 1.714 176.419 174.600 0.176 0.000 1.037 52 S CA 1.677 59.934 58.200 0.096 0.000 1.024 52 S CB -0.549 62.750 63.200 0.164 0.000 0.861 52 S HN 0.571 nan 8.310 nan 0.000 0.456 53 F N -0.991 119.052 119.950 0.155 0.000 2.682 53 F HA 0.694 5.221 4.527 -0.000 0.000 0.308 53 F C 1.014 176.928 175.800 0.190 0.000 1.093 53 F CA -0.870 57.239 58.000 0.182 0.000 1.244 53 F CB 0.245 39.388 39.000 0.238 0.000 1.052 53 F HN 0.212 nan 8.300 nan 0.000 0.573 54 L N 0.432 121.684 121.223 0.049 0.000 3.689 54 L HA 0.383 4.723 4.340 -0.000 0.000 0.344 54 L C 0.075 176.975 176.870 0.050 0.000 1.221 54 L CA 0.297 55.209 54.840 0.119 0.000 1.171 54 L CB 0.051 42.198 42.059 0.147 0.000 1.540 54 L HN 0.097 nan 8.230 nan 0.000 0.631 55 D N 0.848 121.250 120.400 0.004 0.000 2.882 55 D HA -0.261 4.379 4.640 -0.000 0.000 0.229 55 D C -0.090 176.158 176.300 -0.088 0.000 1.167 55 D CA 1.383 55.371 54.000 -0.020 0.000 0.759 55 D CB -0.413 40.393 40.800 0.011 0.000 1.088 55 D HN 0.459 nan 8.370 nan 0.000 0.425 56 K N -0.488 119.827 120.400 -0.142 0.000 2.422 56 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 56 K C -1.293 175.068 176.600 -0.398 0.000 0.933 56 K CA -1.157 54.914 56.287 -0.360 0.000 0.798 56 K CB 2.041 34.216 32.500 -0.541 0.000 1.238 56 K HN 0.054 nan 8.250 nan 0.000 0.428 57 L N 2.400 123.318 121.223 -0.509 0.000 2.406 57 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 57 L C -1.850 174.790 176.870 -0.383 0.000 0.980 57 L CA -0.205 54.468 54.840 -0.279 0.000 0.831 57 L CB 1.041 43.011 42.059 -0.149 0.000 1.253 57 L HN 0.605 nan 8.230 nan 0.000 0.406 58 W N 5.568 126.790 121.300 -0.130 0.000 2.294 58 W HA 0.277 4.936 4.660 -0.000 0.000 0.314 58 W C 0.887 177.315 176.519 -0.152 0.000 1.044 58 W CA -0.594 56.681 57.345 -0.117 0.000 1.284 58 W CB 1.869 31.260 29.460 -0.114 0.000 1.231 58 W HN 0.753 nan 8.180 nan 0.000 0.419 59 E N 2.153 122.367 120.200 0.024 0.000 2.153 59 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 59 E C 0.694 177.242 176.600 -0.087 0.000 0.988 59 E CA 0.923 57.281 56.400 -0.071 0.000 0.811 59 E CB 0.020 29.672 29.700 -0.079 0.000 0.746 59 E HN 0.255 nan 8.360 nan 0.000 0.466 60 A N 1.249 124.054 122.820 -0.025 0.000 3.422 60 A HA 0.378 4.698 4.320 -0.000 0.000 0.271 60 A C -0.267 177.300 177.584 -0.027 0.000 1.104 60 A CA -0.532 51.468 52.037 -0.062 0.000 0.899 60 A CB -0.345 18.614 19.000 -0.067 0.000 1.309 60 A HN 0.199 nan 8.150 nan 0.000 0.580 61 M N 1.862 121.441 119.600 -0.035 0.000 2.269 61 M HA 0.188 4.668 4.480 -0.000 0.000 0.350 61 M C -2.422 173.843 176.300 -0.058 0.000 1.429 61 M CA -0.962 54.300 55.300 -0.063 0.000 1.063 61 M CB 0.473 32.957 32.600 -0.193 0.000 1.841 61 M HN 0.179 nan 8.290 nan 0.000 0.455 62 P HA 0.015 nan 4.420 nan 0.000 0.265 62 P C -0.361 176.953 177.300 0.024 0.000 1.193 62 P CA 0.151 63.249 63.100 -0.003 0.000 0.765 62 P CB 0.701 32.404 31.700 0.006 0.000 0.823 63 A N 3.679 126.527 122.820 0.047 0.000 1.948 63 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 63 A C 2.111 179.776 177.584 0.135 0.000 1.177 63 A CA 1.966 54.077 52.037 0.123 0.000 0.636 63 A CB -1.086 17.984 19.000 0.117 0.000 0.815 63 A HN 0.517 nan 8.150 nan 0.000 0.449 64 E N -0.305 119.937 120.200 0.070 0.000 2.077 64 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 64 E C 1.970 178.574 176.600 0.008 0.000 0.989 64 E CA 1.519 57.943 56.400 0.040 0.000 0.800 64 E CB -0.223 29.493 29.700 0.025 0.000 0.746 64 E HN 0.757 nan 8.360 nan 0.000 0.452 65 E N -0.943 119.259 120.200 0.004 0.000 2.058 65 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 65 E C 1.883 178.433 176.600 -0.083 0.000 0.997 65 E CA 1.231 57.607 56.400 -0.041 0.000 0.801 65 E CB -0.340 29.327 29.700 -0.055 0.000 0.746 65 E HN 0.330 nan 8.360 nan 0.000 0.450 66 F N 0.789 120.633 119.950 -0.177 0.000 2.126 66 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 66 F C 1.986 177.707 175.800 -0.132 0.000 1.096 66 F CA 1.355 59.249 58.000 -0.177 0.000 1.255 66 F CB -0.429 38.519 39.000 -0.087 0.000 0.997 66 F HN -0.079 nan 8.300 nan 0.000 0.479 67 V N 0.309 120.108 119.914 -0.192 0.000 2.307 67 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 67 V C 2.819 178.655 176.094 -0.430 0.000 1.045 67 V CA 1.914 64.032 62.300 -0.304 0.000 1.024 67 V CB -1.693 30.087 31.823 -0.072 0.000 0.651 67 V HN 0.519 nan 8.190 nan 0.000 0.449 68 G N -0.570 108.064 108.800 -0.278 0.000 2.469 68 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.219 68 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.219 68 G C 1.661 176.381 174.900 -0.300 0.000 1.150 68 G CA 1.472 46.421 45.100 -0.252 0.000 0.763 68 G HN 0.482 nan 8.290 nan 0.000 0.561 69 M N 0.905 120.283 119.600 -0.370 0.000 2.099 69 M HA -0.082 4.398 4.480 -0.000 0.000 0.262 69 M C 2.602 178.580 176.300 -0.537 0.000 1.067 69 M CA 2.064 57.068 55.300 -0.493 0.000 1.124 69 M CB -0.083 32.069 32.600 -0.748 0.000 1.353 69 M HN 0.154 nan 8.290 nan 0.000 0.410 70 V N -1.500 117.996 119.914 -0.696 0.000 2.548 70 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 70 V C 2.051 177.625 176.094 -0.867 0.000 1.055 70 V CA 1.692 63.547 62.300 -0.742 0.000 1.065 70 V CB -1.773 29.498 31.823 -0.920 0.000 0.681 70 V HN 0.670 nan 8.190 nan 0.000 0.462 71 S N 1.291 116.314 115.700 -1.129 0.000 2.603 71 S HA 0.091 4.561 4.470 -0.000 0.000 0.220 71 S C 1.125 175.396 174.600 -0.549 0.000 0.967 71 S CA 0.231 57.643 58.200 -1.314 0.000 0.920 71 S CB -0.809 61.359 63.200 -1.721 0.000 0.773 71 S HN 0.886 nan 8.310 nan 0.000 0.529 72 S N 1.313 116.826 115.700 -0.313 0.000 2.584 72 S HA 0.292 4.762 4.470 -0.000 0.000 0.270 72 S C 1.045 175.616 174.600 -0.049 0.000 1.346 72 S CA -0.758 57.380 58.200 -0.103 0.000 1.018 72 S CB 0.859 64.101 63.200 0.071 0.000 0.899 72 S HN 0.158 nan 8.310 nan 0.000 0.542 73 K N 0.645 121.038 120.400 -0.013 0.000 2.152 73 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 73 K C 1.629 178.249 176.600 0.034 0.000 1.048 73 K CA 1.616 57.909 56.287 0.009 0.000 0.933 73 K CB -0.440 32.061 32.500 0.002 0.000 0.721 73 K HN 0.733 nan 8.250 nan 0.000 0.447 74 Q N -0.395 119.444 119.800 0.065 0.000 2.436 74 Q HA 0.014 4.354 4.340 -0.000 0.000 0.209 74 Q C 1.420 177.535 176.000 0.192 0.000 0.965 74 Q CA 0.374 56.240 55.803 0.106 0.000 0.910 74 Q CB 0.326 29.141 28.738 0.128 0.000 0.980 74 Q HN 0.062 nan 8.270 nan 0.000 0.491 75 V N -1.701 118.313 119.914 0.168 0.000 5.190 75 V HA 0.083 4.203 4.120 -0.000 0.000 0.160 75 V C 0.690 176.912 176.094 0.213 0.000 0.952 75 V CA -0.281 62.156 62.300 0.228 0.000 1.434 75 V CB -0.243 31.580 31.823 0.000 0.000 2.359 75 V HN 0.014 nan 8.190 nan 0.000 0.356 76 L N 1.103 122.361 121.223 0.059 0.000 2.616 76 L HA 0.367 4.706 4.340 -0.000 0.000 0.229 76 L C 2.148 179.114 176.870 0.159 0.000 1.110 76 L CA 1.408 56.330 54.840 0.136 0.000 0.884 76 L CB -0.816 41.313 42.059 0.117 0.000 1.115 76 L HN 0.542 nan 8.230 nan 0.000 0.481 77 G N -1.144 107.676 108.800 0.034 0.000 2.498 77 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 77 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 77 G C 0.524 175.484 174.900 0.099 0.000 1.119 77 G CA 0.139 45.283 45.100 0.073 0.000 0.766 77 G HN 0.376 nan 8.290 nan 0.000 0.552 78 D N 0.646 121.093 120.400 0.077 0.000 2.417 78 D HA 0.131 4.770 4.640 -0.000 0.000 0.250 78 D C -0.901 175.444 176.300 0.075 0.000 1.166 78 D CA -2.166 51.870 54.000 0.059 0.000 0.881 78 D CB 1.627 42.446 40.800 0.031 0.000 1.164 78 D HN 0.079 nan 8.370 nan 0.000 0.467 79 P HA -0.032 nan 4.420 nan 0.000 0.241 79 P C 0.529 177.874 177.300 0.075 0.000 1.191 79 P CA 0.626 63.764 63.100 0.063 0.000 0.771 79 P CB 0.080 31.806 31.700 0.043 0.000 0.929 80 T N -3.489 111.118 114.554 0.088 0.000 3.105 80 T HA 0.249 4.599 4.350 -0.000 0.000 0.253 80 T C 0.396 175.209 174.700 0.188 0.000 1.047 80 T CA -0.406 61.792 62.100 0.162 0.000 0.944 80 T CB -0.372 68.573 68.868 0.129 0.000 1.016 80 T HN -0.106 nan 8.240 nan 0.000 0.544 81 L N 2.254 123.540 121.223 0.104 0.000 2.289 81 L HA 0.566 4.906 4.340 -0.000 0.000 0.285 81 L C -0.332 176.606 176.870 0.114 0.000 1.049 81 L CA -0.699 54.176 54.840 0.060 0.000 0.804 81 L CB 0.898 42.971 42.059 0.024 0.000 1.195 81 L HN 0.037 nan 8.230 nan 0.000 0.428 82 R N 2.791 123.356 120.500 0.110 0.000 2.637 82 R HA 0.733 5.073 4.340 -0.000 0.000 0.291 82 R C -0.838 175.506 176.300 0.073 0.000 0.963 82 R CA -0.476 55.697 56.100 0.121 0.000 0.901 82 R CB 2.090 32.508 30.300 0.196 0.000 1.160 82 R HN 0.828 nan 8.270 nan 0.000 0.457 83 T N -1.158 113.432 114.554 0.060 0.000 2.864 83 T HA 0.360 4.710 4.350 -0.000 0.000 0.299 83 T C -0.988 173.719 174.700 0.012 0.000 1.166 83 T CA -0.897 61.194 62.100 -0.015 0.000 1.007 83 T CB 2.444 71.350 68.868 0.063 0.000 1.219 83 T HN 0.503 nan 8.240 nan 0.000 0.506 84 Q N 0.518 120.288 119.800 -0.051 0.000 2.294 84 Q HA 0.260 4.600 4.340 -0.000 0.000 0.264 84 Q C -1.319 174.693 176.000 0.020 0.000 0.992 84 Q CA -0.614 55.209 55.803 0.033 0.000 0.747 84 Q CB 1.117 29.864 28.738 0.014 0.000 1.262 84 Q HN 0.878 nan 8.270 nan 0.000 0.452 85 H N 4.658 123.683 119.070 -0.075 0.000 2.882 85 H HA 0.127 4.683 4.556 -0.000 0.000 0.258 85 H C -0.969 174.373 175.328 0.023 0.000 1.579 85 H CA -0.140 55.869 56.048 -0.066 0.000 1.340 85 H CB 0.143 29.771 29.762 -0.224 0.000 1.645 85 H HN 0.459 nan 8.280 nan 0.000 0.541 86 F N 3.089 123.020 119.950 -0.031 0.000 2.424 86 F HA 0.228 4.755 4.527 -0.000 0.000 0.356 86 F C 0.103 175.915 175.800 0.019 0.000 1.110 86 F CA -0.628 57.360 58.000 -0.020 0.000 1.161 86 F CB 0.357 39.325 39.000 -0.054 0.000 1.115 86 F HN 0.312 nan 8.300 nan 0.000 0.507 87 I N 5.961 126.424 120.570 -0.177 0.000 2.395 87 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 87 I C 0.848 176.934 176.117 -0.052 0.000 1.023 87 I CA 0.134 61.403 61.300 -0.052 0.000 1.350 87 I CB 0.854 38.829 38.000 -0.041 0.000 1.409 87 I HN 0.757 nan 8.210 nan 0.000 0.507 88 G N 3.828 112.664 108.800 0.060 0.000 3.392 88 G HA2 0.473 4.433 3.960 -0.000 0.000 0.188 88 G HA3 0.473 4.433 3.960 -0.000 0.000 0.188 88 G C 0.298 175.217 174.900 0.032 0.000 1.485 88 G CA -0.341 44.800 45.100 0.069 0.000 0.943 88 G HN 0.727 nan 8.290 nan 0.000 0.627 89 G N -0.988 107.824 108.800 0.019 0.000 2.562 89 G HA2 0.426 4.386 3.960 -0.000 0.000 0.233 89 G HA3 0.426 4.386 3.960 -0.000 0.000 0.233 89 G C -0.494 174.339 174.900 -0.111 0.000 1.266 89 G CA 0.661 45.743 45.100 -0.030 0.000 0.852 89 G HN 0.582 nan 8.290 nan 0.000 0.581 90 T N 0.651 115.081 114.554 -0.207 0.000 2.982 90 T HA 0.642 4.992 4.350 -0.000 0.000 0.321 90 T C -0.284 174.117 174.700 -0.499 0.000 1.229 90 T CA -0.729 61.063 62.100 -0.512 0.000 1.044 90 T CB 1.995 70.547 68.868 -0.526 0.000 1.184 90 T HN 0.992 nan 8.240 nan 0.000 0.477 91 R N 0.678 120.780 120.500 -0.663 0.000 2.739 91 R HA 0.755 5.095 4.340 -0.000 0.000 0.271 91 R C -1.975 173.980 176.300 -0.575 0.000 1.010 91 R CA -1.096 54.734 56.100 -0.449 0.000 0.897 91 R CB 1.566 31.762 30.300 -0.174 0.000 1.236 91 R HN 0.568 nan 8.270 nan 0.000 0.466 92 W N 0.294 121.599 121.300 0.008 0.000 2.736 92 W HA 0.548 5.208 4.660 -0.000 0.000 0.355 92 W C -0.516 176.023 176.519 0.034 0.000 1.102 92 W CA -0.625 56.710 57.345 -0.017 0.000 1.164 92 W CB 2.171 31.599 29.460 -0.054 0.000 1.422 92 W HN 0.622 nan 8.180 nan 0.000 0.572 93 E N 1.798 122.175 120.200 0.294 0.000 2.291 93 E HA 0.175 4.525 4.350 -0.000 0.000 0.276 93 E C -1.375 175.318 176.600 0.155 0.000 0.896 93 E CA -0.838 55.685 56.400 0.205 0.000 0.774 93 E CB 1.565 31.412 29.700 0.245 0.000 1.227 93 E HN 0.343 nan 8.360 nan 0.000 0.413 94 K N 3.895 124.365 120.400 0.117 0.000 2.227 94 K HA 0.257 4.577 4.320 -0.000 0.000 0.280 94 K C 0.062 176.733 176.600 0.119 0.000 1.041 94 K CA -0.227 56.120 56.287 0.100 0.000 0.905 94 K CB 1.222 33.773 32.500 0.084 0.000 1.068 94 K HN 0.375 nan 8.250 nan 0.000 0.470 95 V N 2.128 122.125 119.914 0.138 0.000 2.795 95 V HA -0.028 4.091 4.120 -0.000 0.000 0.243 95 V C 0.567 176.729 176.094 0.114 0.000 1.069 95 V CA 1.094 63.473 62.300 0.131 0.000 1.089 95 V CB 0.320 32.235 31.823 0.153 0.000 0.756 95 V HN 0.958 nan 8.190 nan 0.000 0.471 96 S N -1.728 114.050 115.700 0.129 0.000 2.800 96 S HA 0.315 4.785 4.470 -0.000 0.000 0.293 96 S C 0.180 174.860 174.600 0.133 0.000 1.209 96 S CA -0.536 57.728 58.200 0.107 0.000 0.884 96 S CB 1.249 64.501 63.200 0.087 0.000 1.244 96 S HN 0.013 nan 8.310 nan 0.000 0.540 97 E N 1.207 121.470 120.200 0.104 0.000 2.347 97 E HA 0.015 4.364 4.350 -0.000 0.000 0.196 97 E C 0.315 176.989 176.600 0.124 0.000 1.008 97 E CA 1.365 57.831 56.400 0.109 0.000 0.852 97 E CB -0.347 29.387 29.700 0.057 0.000 0.783 97 E HN 0.793 nan 8.360 nan 0.000 0.505 98 D N -0.516 119.950 120.400 0.111 0.000 2.503 98 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 98 D C 0.025 176.472 176.300 0.245 0.000 1.183 98 D CA -0.134 53.899 54.000 0.055 0.000 0.827 98 D CB 0.116 40.885 40.800 -0.053 0.000 1.034 98 D HN -0.057 nan 8.370 nan 0.000 0.510 99 E N -0.102 120.293 120.200 0.326 0.000 2.266 99 E HA 0.624 4.974 4.350 -0.000 0.000 0.268 99 E C -1.317 175.474 176.600 0.318 0.000 0.879 99 E CA -1.051 55.562 56.400 0.355 0.000 0.762 99 E CB 3.192 33.015 29.700 0.206 0.000 1.199 99 E HN -0.160 nan 8.360 nan 0.000 0.422 100 V N 3.488 123.579 119.914 0.295 0.000 2.925 100 V HA 0.477 4.597 4.120 -0.000 0.000 0.311 100 V C -0.658 175.605 176.094 0.282 0.000 1.104 100 V CA -0.658 61.735 62.300 0.156 0.000 0.954 100 V CB 2.079 33.772 31.823 -0.217 0.000 1.022 100 V HN 0.584 nan 8.190 nan 0.000 0.427 101 I N 2.421 123.118 120.570 0.212 0.000 2.493 101 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 101 I C 0.482 176.636 176.117 0.062 0.000 0.998 101 I CA -0.382 60.951 61.300 0.055 0.000 1.137 101 I CB 2.093 39.998 38.000 -0.158 0.000 1.310 101 I HN 0.741 nan 8.210 nan 0.000 0.445 102 G N 5.002 113.800 108.800 -0.004 0.000 2.544 102 G HA2 0.570 4.530 3.960 -0.000 0.000 0.313 102 G HA3 0.570 4.530 3.960 -0.000 0.000 0.313 102 G C -1.533 172.975 174.900 -0.654 0.000 1.316 102 G CA -0.259 44.643 45.100 -0.330 0.000 0.944 102 G HN 0.338 nan 8.290 nan 0.000 0.489 103 Y N 1.148 121.098 120.300 -0.584 0.000 2.308 103 Y HA 0.547 5.097 4.550 0.001 0.000 0.329 103 Y C 0.436 175.915 175.900 -0.702 0.000 1.111 103 Y CA -0.070 57.764 58.100 -0.444 0.000 1.179 103 Y CB 1.753 40.031 38.460 -0.303 0.000 1.201 103 Y HN 0.581 nan 8.280 nan 0.000 0.483 104 H N -0.115 118.831 119.070 -0.206 0.000 2.930 104 H HA 0.339 4.896 4.556 0.000 0.000 0.371 104 H C -1.169 174.094 175.328 -0.109 0.000 1.169 104 H CA -1.102 54.812 56.048 -0.223 0.000 1.157 104 H CB 1.407 30.970 29.762 -0.330 0.000 1.789 104 H HN 0.532 nan 8.280 nan 0.000 0.547 105 Q N 2.094 121.929 119.800 0.059 0.000 2.256 105 Q HA 0.516 4.856 4.340 -0.000 0.000 0.254 105 Q C -0.794 175.262 176.000 0.093 0.000 0.916 105 Q CA -0.459 55.385 55.803 0.067 0.000 0.932 105 Q CB 1.760 30.533 28.738 0.059 0.000 1.207 105 Q HN 0.375 nan 8.270 nan 0.000 0.426 106 L N 2.302 123.581 121.223 0.093 0.000 2.401 106 L HA 0.633 4.973 4.340 -0.000 0.000 0.266 106 L C -0.672 176.226 176.870 0.046 0.000 0.991 106 L CA -0.955 53.945 54.840 0.099 0.000 0.818 106 L CB 2.282 44.416 42.059 0.126 0.000 1.321 106 L HN 0.500 nan 8.230 nan 0.000 0.413 107 R N 2.272 122.785 120.500 0.021 0.000 2.476 107 R HA 0.650 4.990 4.340 -0.000 0.000 0.305 107 R C -1.944 174.260 176.300 -0.161 0.000 0.965 107 R CA -0.495 55.523 56.100 -0.136 0.000 0.867 107 R CB 1.913 32.129 30.300 -0.141 0.000 1.176 107 R HN 0.356 nan 8.270 nan 0.000 0.447 108 V N 6.047 125.810 119.914 -0.250 0.000 2.447 108 V HA 0.677 4.797 4.120 -0.000 0.000 0.292 108 V C -2.635 173.267 176.094 -0.320 0.000 1.021 108 V CA -2.313 59.785 62.300 -0.335 0.000 0.850 108 V CB 1.980 33.467 31.823 -0.561 0.000 1.005 108 V HN 0.869 nan 8.190 nan 0.000 0.426 109 P HA 0.306 nan 4.420 nan 0.000 0.276 109 P C -1.000 176.221 177.300 -0.131 0.000 1.230 109 P CA 0.257 63.296 63.100 -0.103 0.000 0.776 109 P CB 0.428 32.003 31.700 -0.208 0.000 0.888 110 H N 1.767 120.866 119.070 0.048 0.000 2.600 110 H HA 0.424 4.980 4.556 -0.000 0.000 0.357 110 H C -0.499 174.786 175.328 -0.071 0.000 1.106 110 H CA -0.459 55.580 56.048 -0.015 0.000 1.193 110 H CB 2.808 32.545 29.762 -0.041 0.000 1.594 110 H HN 0.483 nan 8.280 nan 0.000 0.526 111 Q N 2.321 122.111 119.800 -0.016 0.000 2.263 111 Q HA 0.314 4.654 4.340 -0.000 0.000 0.262 111 Q C -1.346 174.441 176.000 -0.355 0.000 0.984 111 Q CA -0.676 55.009 55.803 -0.198 0.000 0.813 111 Q CB 2.476 31.106 28.738 -0.181 0.000 1.299 111 Q HN 0.566 nan 8.270 nan 0.000 0.428 112 R N 2.475 122.720 120.500 -0.426 0.000 2.393 112 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 112 R C -1.525 174.474 176.300 -0.501 0.000 0.968 112 R CA -0.118 55.764 56.100 -0.364 0.000 0.867 112 R CB 0.934 31.082 30.300 -0.253 0.000 1.124 112 R HN 0.518 nan 8.270 nan 0.000 0.450 113 Y N 1.907 122.183 120.300 -0.040 0.000 2.487 113 Y HA 0.254 4.804 4.550 -0.000 0.000 0.337 113 Y C 1.056 176.937 175.900 -0.031 0.000 1.076 113 Y CA -0.874 57.208 58.100 -0.030 0.000 1.115 113 Y CB 1.598 40.046 38.460 -0.021 0.000 1.235 113 Y HN 0.532 nan 8.280 nan 0.000 0.468 114 K N 0.700 121.182 120.400 0.138 0.000 2.001 114 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 114 K C -0.722 175.916 176.600 0.063 0.000 1.048 114 K CA 1.791 58.118 56.287 0.066 0.000 0.932 114 K CB -0.043 32.485 32.500 0.046 0.000 0.715 114 K HN 0.810 nan 8.250 nan 0.000 0.437 115 D N -2.352 118.089 120.400 0.069 0.000 2.414 115 D HA 0.151 4.791 4.640 -0.000 0.000 0.241 115 D C 0.604 176.915 176.300 0.018 0.000 1.008 115 D CA -0.156 53.863 54.000 0.032 0.000 1.001 115 D CB 1.727 42.534 40.800 0.012 0.000 1.277 115 D HN 0.096 nan 8.370 nan 0.000 0.538 116 T N -2.511 112.042 114.554 -0.003 0.000 2.788 116 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 116 T C 1.729 176.387 174.700 -0.071 0.000 1.044 116 T CA 1.449 63.533 62.100 -0.026 0.000 1.139 116 T CB -0.742 68.115 68.868 -0.018 0.000 0.867 116 T HN 0.367 nan 8.240 nan 0.000 0.454 117 T N 3.212 117.731 114.554 -0.060 0.000 2.649 117 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 117 T C 1.072 175.682 174.700 -0.149 0.000 1.036 117 T CA 1.652 63.705 62.100 -0.078 0.000 1.157 117 T CB -0.966 67.872 68.868 -0.050 0.000 0.861 117 T HN 0.816 nan 8.240 nan 0.000 0.445 118 M N -0.839 118.651 119.600 -0.183 0.000 3.691 118 M HA -0.175 4.305 4.480 -0.000 0.000 0.163 118 M C -0.042 176.085 176.300 -0.289 0.000 1.457 118 M CA 0.575 55.625 55.300 -0.417 0.000 0.984 118 M CB -1.488 30.557 32.600 -0.925 0.000 1.313 118 M HN 0.083 nan 8.290 nan 0.000 0.471 119 K N 0.729 121.084 120.400 -0.075 0.000 2.511 119 K HA 0.272 4.592 4.320 -0.000 0.000 0.209 119 K C -0.527 176.122 176.600 0.083 0.000 1.301 119 K CA 0.768 57.057 56.287 0.003 0.000 0.967 119 K CB 0.905 33.401 32.500 -0.006 0.000 1.109 119 K HN 0.699 nan 8.250 nan 0.000 0.561 120 E N 0.643 120.931 120.200 0.147 0.000 2.182 120 E HA 0.251 4.601 4.350 -0.000 0.000 0.258 120 E C -1.288 175.421 176.600 0.181 0.000 0.879 120 E CA -0.577 55.903 56.400 0.133 0.000 0.754 120 E CB 2.359 32.103 29.700 0.074 0.000 1.162 120 E HN -0.208 nan 8.360 nan 0.000 0.419 121 V N 3.644 123.619 119.914 0.102 0.000 2.455 121 V HA 0.054 4.174 4.120 -0.000 0.000 0.273 121 V C 0.729 176.774 176.094 -0.081 0.000 1.045 121 V CA 0.315 62.572 62.300 -0.071 0.000 0.976 121 V CB 1.123 32.890 31.823 -0.093 0.000 0.993 121 V HN 0.846 nan 8.190 nan 0.000 0.475 122 T N 4.537 119.009 114.554 -0.136 0.000 2.967 122 T HA 0.270 4.620 4.350 -0.000 0.000 0.238 122 T C 0.641 175.262 174.700 -0.132 0.000 1.024 122 T CA 0.721 62.757 62.100 -0.106 0.000 1.234 122 T CB 0.083 68.894 68.868 -0.095 0.000 0.931 122 T HN 0.412 nan 8.240 nan 0.000 0.417 123 M N 0.742 120.232 119.600 -0.183 0.000 2.777 123 M HA 0.521 5.001 4.480 -0.000 0.000 0.307 123 M C -0.989 175.192 176.300 -0.199 0.000 1.228 123 M CA -0.734 54.461 55.300 -0.175 0.000 0.871 123 M CB 2.416 34.898 32.600 -0.195 0.000 1.721 123 M HN -0.019 nan 8.290 nan 0.000 0.487 124 K N 0.442 120.741 120.400 -0.169 0.000 2.535 124 K HA 0.676 4.996 4.320 -0.000 0.000 0.251 124 K C -1.585 174.919 176.600 -0.161 0.000 0.942 124 K CA -0.487 55.699 56.287 -0.169 0.000 0.798 124 K CB 2.144 34.538 32.500 -0.176 0.000 1.267 124 K HN 0.843 nan 8.250 nan 0.000 0.434 125 G N 2.756 111.497 108.800 -0.100 0.000 2.682 125 G HA2 0.437 4.397 3.960 -0.000 0.000 0.300 125 G HA3 0.437 4.397 3.960 -0.000 0.000 0.300 125 G C -1.780 173.201 174.900 0.136 0.000 1.391 125 G CA -0.500 44.578 45.100 -0.036 0.000 0.990 125 G HN 0.690 nan 8.290 nan 0.000 0.501 126 H N 0.929 120.013 119.070 0.023 0.000 2.716 126 H HA 0.508 5.064 4.556 -0.000 0.000 0.260 126 H C 0.323 175.493 175.328 -0.264 0.000 1.280 126 H CA -0.649 55.325 56.048 -0.124 0.000 1.506 126 H CB 1.478 31.117 29.762 -0.205 0.000 1.514 126 H HN 0.741 nan 8.280 nan 0.000 0.502 127 A N 2.314 125.119 122.820 -0.025 0.000 2.388 127 A HA 0.312 4.632 4.320 -0.000 0.000 0.257 127 A C -0.617 176.774 177.584 -0.323 0.000 1.095 127 A CA -0.280 51.711 52.037 -0.076 0.000 0.791 127 A CB 0.089 19.111 19.000 0.036 0.000 1.029 127 A HN 0.723 nan 8.150 nan 0.000 0.489 128 H N 0.422 119.437 119.070 -0.091 0.000 2.589 128 H HA 0.608 5.164 4.556 -0.000 0.000 0.335 128 H C -0.256 175.075 175.328 0.004 0.000 1.019 128 H CA -0.058 55.937 56.048 -0.088 0.000 1.213 128 H CB 1.747 31.418 29.762 -0.152 0.000 1.472 128 H HN 0.580 nan 8.280 nan 0.000 0.508 129 S N 1.613 117.374 115.700 0.101 0.000 2.600 129 S HA 0.836 5.306 4.470 -0.000 0.000 0.300 129 S C -0.909 173.748 174.600 0.095 0.000 1.087 129 S CA -0.618 57.635 58.200 0.089 0.000 0.965 129 S CB 0.987 64.223 63.200 0.061 0.000 1.089 129 S HN 0.749 nan 8.310 nan 0.000 0.496 130 A N 3.340 126.214 122.820 0.091 0.000 2.536 130 A HA 0.562 4.881 4.320 -0.000 0.000 0.329 130 A C -0.781 176.848 177.584 0.076 0.000 1.321 130 A CA -0.645 51.438 52.037 0.078 0.000 0.804 130 A CB -0.138 18.907 19.000 0.075 0.000 1.126 130 A HN 0.673 nan 8.150 nan 0.000 0.480 131 N N 1.254 119.984 118.700 0.050 0.000 2.422 131 N HA 0.392 5.132 4.740 -0.000 0.000 0.264 131 N C -0.702 174.765 175.510 -0.072 0.000 1.063 131 N CA 0.031 53.088 53.050 0.012 0.000 0.959 131 N CB 1.183 39.636 38.487 -0.057 0.000 1.087 131 N HN 0.701 nan 8.380 nan 0.000 0.483 132 L N 3.637 124.797 121.223 -0.105 0.000 2.275 132 L HA 0.379 4.719 4.340 -0.000 0.000 0.288 132 L C -0.561 176.059 176.870 -0.417 0.000 1.046 132 L CA -0.475 54.151 54.840 -0.357 0.000 0.805 132 L CB 0.320 42.135 42.059 -0.407 0.000 1.193 132 L HN 0.604 nan 8.230 nan 0.000 0.426 133 H N 4.088 122.791 119.070 -0.611 0.000 2.621 133 H HA 0.388 4.944 4.556 -0.000 0.000 0.360 133 H C -1.315 173.527 175.328 -0.811 0.000 1.163 133 H CA -0.943 54.689 56.048 -0.695 0.000 1.194 133 H CB 1.723 31.237 29.762 -0.414 0.000 1.649 133 H HN 0.521 nan 8.280 nan 0.000 0.532 134 W N 2.312 123.273 121.300 -0.565 0.000 2.573 134 W HA 0.281 4.940 4.660 -0.001 0.000 0.326 134 W C -1.223 174.956 176.519 -0.567 0.000 1.049 134 W CA -0.656 56.457 57.345 -0.388 0.000 1.220 134 W CB 1.107 30.370 29.460 -0.329 0.000 1.373 134 W HN 0.545 nan 8.180 nan 0.000 0.507 135 Y N 1.305 121.720 120.300 0.191 0.000 2.477 135 Y HA 0.405 4.954 4.550 -0.001 0.000 0.347 135 Y C 0.221 176.328 175.900 0.346 0.000 0.981 135 Y CA -1.064 57.166 58.100 0.217 0.000 1.033 135 Y CB 2.199 40.779 38.460 0.198 0.000 1.245 135 Y HN 0.071 nan 8.280 nan 0.000 0.455 136 K N 1.916 122.587 120.400 0.452 0.000 2.316 136 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 136 K C -1.147 175.496 176.600 0.071 0.000 0.934 136 K CA -1.219 55.233 56.287 0.276 0.000 0.802 136 K CB 2.851 35.401 32.500 0.083 0.000 1.171 136 K HN 0.505 nan 8.250 nan 0.000 0.426 137 K N 3.912 124.093 120.400 -0.364 0.000 2.267 137 K HA 0.190 4.510 4.320 -0.000 0.000 0.282 137 K C 0.507 176.899 176.600 -0.347 0.000 1.078 137 K CA -0.285 55.549 56.287 -0.754 0.000 0.903 137 K CB 0.494 32.231 32.500 -1.271 0.000 1.111 137 K HN 0.461 nan 8.250 nan 0.000 0.475 138 I N 1.905 122.335 120.570 -0.234 0.000 2.685 138 I HA 0.004 4.174 4.170 -0.000 0.000 0.251 138 I C 0.202 176.243 176.117 -0.127 0.000 1.102 138 I CA 0.801 62.021 61.300 -0.134 0.000 1.442 138 I CB -0.023 37.937 38.000 -0.068 0.000 1.194 138 I HN 0.584 nan 8.210 nan 0.000 0.448 139 D N 0.325 120.649 120.400 -0.126 0.000 2.945 139 D HA 0.402 5.042 4.640 -0.000 0.000 0.369 139 D C 1.091 177.320 176.300 -0.118 0.000 1.294 139 D CA 0.527 54.467 54.000 -0.100 0.000 0.778 139 D CB 1.183 41.946 40.800 -0.061 0.000 1.188 139 D HN 0.424 nan 8.370 nan 0.000 0.479 140 G N 0.149 108.840 108.800 -0.183 0.000 2.299 140 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 140 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 140 G C 0.497 175.257 174.900 -0.232 0.000 1.027 140 G CA 0.312 45.300 45.100 -0.187 0.000 0.619 140 G HN 0.537 nan 8.290 nan 0.000 0.513 141 V N -2.537 117.261 119.914 -0.193 0.000 2.713 141 V HA 0.842 4.962 4.120 -0.000 0.000 0.307 141 V C 0.294 176.253 176.094 -0.225 0.000 1.052 141 V CA -1.646 60.564 62.300 -0.151 0.000 0.967 141 V CB 1.285 33.089 31.823 -0.031 0.000 1.019 141 V HN 0.335 nan 8.190 nan 0.000 0.459 142 W N 2.266 123.561 121.300 -0.008 0.000 2.315 142 W HA 0.642 5.302 4.660 -0.000 0.000 0.316 142 W C 0.354 176.926 176.519 0.089 0.000 1.211 142 W CA -0.265 57.092 57.345 0.019 0.000 1.201 142 W CB 1.128 30.556 29.460 -0.053 0.000 1.184 142 W HN 0.528 nan 8.180 nan 0.000 0.544 143 K N 3.007 123.633 120.400 0.376 0.000 2.435 143 K HA 0.333 4.653 4.320 -0.000 0.000 0.251 143 K C -1.228 175.610 176.600 0.397 0.000 0.954 143 K CA -1.387 55.093 56.287 0.322 0.000 0.820 143 K CB 2.159 34.769 32.500 0.183 0.000 1.292 143 K HN 0.216 nan 8.250 nan 0.000 0.436 144 F N 1.803 121.879 119.950 0.209 0.000 2.571 144 F HA 0.090 4.617 4.527 -0.000 0.000 0.384 144 F C 0.499 176.246 175.800 -0.088 0.000 1.058 144 F CA 0.107 58.105 58.000 -0.003 0.000 1.200 144 F CB 0.518 39.503 39.000 -0.025 0.000 1.077 144 F HN 0.673 nan 8.300 nan 0.000 0.558 145 A N 4.816 127.260 122.820 -0.627 0.000 2.637 145 A HA 0.654 4.974 4.320 -0.000 0.000 0.293 145 A C 0.582 177.790 177.584 -0.626 0.000 1.216 145 A CA 0.298 52.058 52.037 -0.461 0.000 0.956 145 A CB -0.873 18.009 19.000 -0.197 0.000 1.174 145 A HN 1.623 nan 8.150 nan 0.000 0.525 146 G N -0.617 107.460 108.800 -1.204 0.000 2.381 146 G HA2 0.409 4.368 3.960 -0.000 0.000 0.672 146 G HA3 0.409 4.368 3.960 -0.000 0.000 0.672 146 G C -0.983 173.534 174.900 -0.638 0.000 1.324 146 G CA -0.355 44.327 45.100 -0.697 0.000 0.975 146 G HN 1.563 nan 8.290 nan 0.000 0.593 147 L N -2.757 118.376 121.223 -0.151 0.000 2.671 147 L HA 1.018 5.358 4.340 -0.000 0.000 0.259 147 L C -1.104 175.758 176.870 -0.012 0.000 1.021 147 L CA -1.356 53.338 54.840 -0.245 0.000 0.871 147 L CB 2.378 44.365 42.059 -0.119 0.000 1.472 147 L HN 0.924 nan 8.230 nan 0.000 0.410 148 K N 1.903 122.249 120.400 -0.091 0.000 2.756 148 K HA 0.593 4.912 4.320 -0.000 0.000 0.218 148 K C -2.852 173.830 176.600 0.137 0.000 1.057 148 K CA -1.460 54.859 56.287 0.053 0.000 1.056 148 K CB 1.311 33.731 32.500 -0.134 0.000 1.235 148 K HN 0.403 nan 8.250 nan 0.000 0.547 149 P HA 0.138 nan 4.420 nan 0.000 0.272 149 P C -1.049 176.364 177.300 0.188 0.000 1.223 149 P CA -0.125 63.123 63.100 0.247 0.000 0.784 149 P CB 0.625 32.529 31.700 0.341 0.000 0.923 150 D N 2.255 122.738 120.400 0.137 0.000 2.405 150 D HA 0.195 4.835 4.640 -0.000 0.000 0.264 150 D C -0.568 175.794 176.300 0.104 0.000 1.240 150 D CA -0.275 53.799 54.000 0.123 0.000 0.893 150 D CB -0.209 40.655 40.800 0.107 0.000 1.198 150 D HN 0.182 nan 8.370 nan 0.000 0.514 151 I N 3.794 124.412 120.570 0.079 0.000 2.349 151 I HA 0.096 4.265 4.170 -0.000 0.000 0.302 151 I C 1.770 177.963 176.117 0.127 0.000 1.180 151 I CA 0.011 61.334 61.300 0.038 0.000 1.405 151 I CB 0.328 38.245 38.000 -0.138 0.000 1.474 151 I HN 0.099 nan 8.210 nan 0.000 0.632 152 R N 3.949 124.551 120.500 0.169 0.000 2.193 152 R HA -0.048 4.292 4.340 -0.000 0.000 0.213 152 R C -0.012 176.468 176.300 0.300 0.000 1.055 152 R CA 0.743 56.962 56.100 0.198 0.000 0.995 152 R CB 0.205 30.610 30.300 0.174 0.000 0.893 152 R HN 0.563 nan 8.270 nan 0.000 0.459 153 W N -0.230 121.147 121.300 0.129 0.000 2.884 153 W HA 0.424 5.084 4.660 -0.000 0.000 0.336 153 W C -0.263 176.435 176.519 0.298 0.000 1.038 153 W CA -1.028 56.402 57.345 0.142 0.000 1.247 153 W CB 1.115 30.558 29.460 -0.028 0.000 1.351 153 W HN 0.186 nan 8.180 nan 0.000 0.446 154 G N 3.620 112.720 108.800 0.500 0.000 2.273 154 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.162 154 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.162 154 G C 0.684 175.757 174.900 0.288 0.000 1.006 154 G CA 0.286 45.587 45.100 0.334 0.000 0.704 154 G HN 0.529 nan 8.290 nan 0.000 0.487 155 E N 0.459 120.825 120.200 0.278 0.000 2.049 155 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 155 E C 1.874 178.672 176.600 0.329 0.000 1.007 155 E CA 2.163 58.723 56.400 0.267 0.000 0.809 155 E CB -0.444 29.400 29.700 0.240 0.000 0.749 155 E HN 0.616 nan 8.360 nan 0.000 0.450 156 F N 1.477 121.532 119.950 0.176 0.000 2.091 156 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 156 F C 1.742 177.606 175.800 0.107 0.000 1.103 156 F CA 2.374 60.454 58.000 0.134 0.000 1.228 156 F CB -0.268 38.794 39.000 0.104 0.000 0.984 156 F HN 0.087 nan 8.300 nan 0.000 0.477 157 D N -0.216 120.362 120.400 0.298 0.000 2.178 157 D HA -0.207 4.432 4.640 -0.000 0.000 0.202 157 D C 2.087 178.376 176.300 -0.020 0.000 0.974 157 D CA 1.244 55.308 54.000 0.106 0.000 0.841 157 D CB -0.797 40.093 40.800 0.151 0.000 0.953 157 D HN 0.410 nan 8.370 nan 0.000 0.478 158 F N 2.373 122.274 119.950 -0.082 0.000 2.102 158 F HA -0.183 4.344 4.527 0.000 0.000 0.298 158 F C 1.681 177.427 175.800 -0.091 0.000 1.105 158 F CA 1.401 59.314 58.000 -0.145 0.000 1.239 158 F CB -0.087 38.845 39.000 -0.113 0.000 0.991 158 F HN -0.264 nan 8.300 nan 0.000 0.474 159 D N 0.126 120.490 120.400 -0.061 0.000 2.149 159 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 159 D C 2.350 178.490 176.300 -0.267 0.000 0.990 159 D CA 1.327 55.242 54.000 -0.142 0.000 0.839 159 D CB -0.376 40.383 40.800 -0.067 0.000 0.948 159 D HN 0.297 nan 8.370 nan 0.000 0.460 160 R N 0.143 120.433 120.500 -0.350 0.000 2.075 160 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 160 R C 2.350 178.450 176.300 -0.334 0.000 1.126 160 R CA 0.756 56.647 56.100 -0.349 0.000 0.963 160 R CB -0.166 29.914 30.300 -0.368 0.000 0.858 160 R HN 0.157 nan 8.270 nan 0.000 0.435 161 I N -0.226 120.081 120.570 -0.438 0.000 2.315 161 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 161 I C 0.706 176.375 176.117 -0.746 0.000 1.117 161 I CA 1.069 61.998 61.300 -0.618 0.000 1.404 161 I CB 0.007 37.521 38.000 -0.810 0.000 1.071 161 I HN 0.126 nan 8.210 nan 0.000 0.419 162 F N 1.587 121.254 119.950 -0.473 0.000 2.713 162 F HA 0.070 4.597 4.527 -0.000 0.000 0.294 162 F C 2.025 177.686 175.800 -0.232 0.000 1.152 162 F CA -0.334 57.430 58.000 -0.394 0.000 1.385 162 F CB -0.570 38.033 39.000 -0.661 0.000 0.981 162 F HN 0.136 nan 8.300 nan 0.000 0.514 163 E N -0.325 119.813 120.200 -0.104 0.000 2.058 163 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 163 E C 0.877 177.474 176.600 -0.005 0.000 0.997 163 E CA 1.825 58.191 56.400 -0.056 0.000 0.801 163 E CB -0.362 29.281 29.700 -0.096 0.000 0.746 163 E HN 0.318 nan 8.360 nan 0.000 0.450 164 D N 1.051 121.441 120.400 -0.016 0.000 2.178 164 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 164 D C 2.086 178.413 176.300 0.046 0.000 0.974 164 D CA 1.370 55.369 54.000 -0.001 0.000 0.841 164 D CB -0.367 40.419 40.800 -0.022 0.000 0.953 164 D HN 0.418 nan 8.370 nan 0.000 0.478 165 G N 1.209 110.082 108.800 0.123 0.000 2.421 165 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 165 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 165 G C 1.761 176.856 174.900 0.325 0.000 1.171 165 G CA 0.432 45.691 45.100 0.264 0.000 0.775 165 G HN 0.226 nan 8.290 nan 0.000 0.543 166 R N 0.383 121.024 120.500 0.236 0.000 2.080 166 R HA -0.044 4.296 4.340 -0.000 0.000 0.236 166 R C 2.558 178.965 176.300 0.179 0.000 1.137 166 R CA 1.495 57.742 56.100 0.245 0.000 0.943 166 R CB -0.429 29.981 30.300 0.183 0.000 0.846 166 R HN 0.448 nan 8.270 nan 0.000 0.431 167 E N -0.167 120.088 120.200 0.091 0.000 2.086 167 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 167 E C 1.986 178.583 176.600 -0.004 0.000 1.012 167 E CA 2.089 58.511 56.400 0.038 0.000 0.812 167 E CB -0.159 29.542 29.700 0.002 0.000 0.743 167 E HN 0.388 nan 8.360 nan 0.000 0.453 168 T N 0.288 114.793 114.554 -0.082 0.000 2.746 168 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 168 T C 1.239 175.732 174.700 -0.345 0.000 1.039 168 T CA 1.139 63.050 62.100 -0.314 0.000 1.142 168 T CB -0.205 68.287 68.868 -0.627 0.000 0.866 168 T HN 0.089 nan 8.240 nan 0.000 0.444 169 F N 0.955 120.982 119.950 0.129 0.000 2.664 169 F HA 0.491 5.018 4.527 -0.000 0.000 0.303 169 F C 1.384 177.318 175.800 0.223 0.000 1.092 169 F CA -0.826 57.293 58.000 0.199 0.000 1.305 169 F CB 0.241 39.390 39.000 0.249 0.000 1.054 169 F HN 0.149 nan 8.300 nan 0.000 0.565 170 G N 0.000 108.954 108.800 0.257 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 170 G CA 0.000 45.210 45.100 0.183 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925