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 5std_1_A DATA FIRST_RESID 9 DATA SEQUENCE GEITFSDYLG LMTCVYEWAD SYDSKDWDRL RKVIAPTLRI DYRSFLDKLW DATA SEQUENCE EAMPAEEFVG MVSSKQVLGD PTLRTQHFIG GTRWEKVSED EVIGYHQLRV DATA SEQUENCE PHQRYKDTTM KEVTMKGHAH SANLHWYKKI DGVWKFAGLK PDIRWGEFDF DATA SEQUENCE DRIFEDGRET FGDK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.931 174.900 0.052 0.000 0.946 9 G CA 0.000 45.129 45.100 0.049 0.000 0.502 10 E N -0.304 119.923 120.200 0.045 0.000 2.277 10 E HA 0.553 4.900 4.350 -0.005 0.000 0.266 10 E C 0.447 177.067 176.600 0.033 0.000 0.901 10 E CA -0.907 55.517 56.400 0.039 0.000 0.782 10 E CB 2.660 32.376 29.700 0.026 0.000 1.228 10 E HN 0.684 nan 8.360 nan 0.000 0.424 11 I N -1.314 119.260 120.570 0.006 0.000 3.138 11 I HA 0.296 4.463 4.170 -0.005 0.000 0.288 11 I C 0.510 176.621 176.117 -0.009 0.000 1.148 11 I CA -0.596 60.689 61.300 -0.025 0.000 1.315 11 I CB 0.526 38.423 38.000 -0.171 0.000 1.426 11 I HN 0.439 nan 8.210 nan 0.000 0.615 12 T N -0.138 114.423 114.554 0.012 0.000 2.912 12 T HA 0.292 4.639 4.350 -0.005 0.000 0.280 12 T C 0.498 175.230 174.700 0.054 0.000 0.989 12 T CA -0.474 61.657 62.100 0.050 0.000 0.995 12 T CB 1.344 70.258 68.868 0.077 0.000 1.077 12 T HN 0.638 nan 8.240 nan 0.000 0.531 13 F N 1.299 121.234 119.950 -0.025 0.000 2.171 13 F HA -0.031 4.493 4.527 -0.005 0.000 0.300 13 F C 2.491 178.318 175.800 0.046 0.000 1.090 13 F CA 1.650 59.649 58.000 -0.001 0.000 1.293 13 F CB -0.848 38.144 39.000 -0.014 0.000 1.013 13 F HN 0.618 nan 8.300 nan 0.000 0.486 14 S N 0.256 115.914 115.700 -0.070 0.000 2.356 14 S HA -0.211 4.256 4.470 -0.005 0.000 0.223 14 S C 1.670 176.195 174.600 -0.126 0.000 1.032 14 S CA 1.414 59.542 58.200 -0.119 0.000 1.005 14 S CB -0.556 62.653 63.200 0.014 0.000 0.867 14 S HN 0.440 nan 8.310 nan 0.000 0.449 15 D N 0.461 120.841 120.400 -0.033 0.000 2.106 15 D HA -0.150 4.487 4.640 -0.005 0.000 0.191 15 D C 1.699 177.733 176.300 -0.442 0.000 0.997 15 D CA 1.313 55.287 54.000 -0.044 0.000 0.834 15 D CB -0.548 40.226 40.800 -0.044 0.000 0.956 15 D HN 0.441 nan 8.370 nan 0.000 0.448 16 Y N 1.651 121.592 120.300 -0.598 0.000 2.102 16 Y HA -0.246 4.301 4.550 -0.005 0.000 0.280 16 Y C 2.365 177.890 175.900 -0.625 0.000 1.178 16 Y CA 1.454 59.111 58.100 -0.738 0.000 1.146 16 Y CB -0.588 37.547 38.460 -0.542 0.000 0.968 16 Y HN -0.055 nan 8.280 nan 0.000 0.504 17 L N -0.772 120.088 121.223 -0.605 0.000 2.042 17 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 17 L C 2.722 179.363 176.870 -0.381 0.000 1.076 17 L CA 1.342 55.862 54.840 -0.533 0.000 0.749 17 L CB -1.253 40.529 42.059 -0.462 0.000 0.893 17 L HN 0.424 nan 8.230 nan 0.000 0.432 18 G N 0.000 108.631 108.800 -0.282 0.000 2.402 18 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.216 18 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.216 18 G C 1.630 176.401 174.900 -0.215 0.000 1.162 18 G CA 0.447 45.483 45.100 -0.106 0.000 0.777 18 G HN 0.211 nan 8.290 nan 0.000 0.539 19 L N 0.010 120.892 121.223 -0.568 0.000 2.046 19 L HA -0.056 4.281 4.340 -0.005 0.000 0.208 19 L C 3.061 179.643 176.870 -0.480 0.000 1.077 19 L CA 0.718 55.090 54.840 -0.780 0.000 0.747 19 L CB -0.319 40.813 42.059 -1.545 0.000 0.896 19 L HN 0.117 nan 8.230 nan 0.000 0.432 20 M N -0.782 118.504 119.600 -0.522 0.000 2.117 20 M HA -0.154 4.323 4.480 -0.005 0.000 0.262 20 M C 2.385 178.622 176.300 -0.104 0.000 1.065 20 M CA 1.800 56.929 55.300 -0.285 0.000 1.114 20 M CB -1.481 30.834 32.600 -0.476 0.000 1.361 20 M HN 0.217 nan 8.290 nan 0.000 0.408 21 T N 0.001 114.475 114.554 -0.132 0.000 2.746 21 T HA -0.176 4.172 4.350 -0.005 0.000 0.267 21 T C 2.034 176.790 174.700 0.094 0.000 1.039 21 T CA 1.549 63.632 62.100 -0.029 0.000 1.142 21 T CB -0.596 68.241 68.868 -0.052 0.000 0.866 21 T HN 0.512 nan 8.240 nan 0.000 0.444 22 C N 0.771 120.125 119.300 0.091 0.000 2.413 22 C HA -0.030 4.427 4.460 -0.005 0.000 0.277 22 C C 2.792 177.962 174.990 0.300 0.000 1.228 22 C CA 0.897 60.047 59.018 0.220 0.000 1.731 22 C CB -1.258 26.650 27.740 0.280 0.000 2.042 22 C HN 0.391 nan 8.230 nan 0.000 0.468 23 V N -0.309 119.779 119.914 0.289 0.000 2.407 23 V HA -0.164 3.953 4.120 -0.005 0.000 0.248 23 V C 2.058 178.304 176.094 0.253 0.000 1.055 23 V CA 2.444 64.928 62.300 0.307 0.000 1.049 23 V CB -0.924 30.992 31.823 0.154 0.000 0.662 23 V HN 0.747 nan 8.190 nan 0.000 0.455 24 Y N 1.108 121.450 120.300 0.071 0.000 2.145 24 Y HA -0.190 4.357 4.550 -0.005 0.000 0.286 24 Y C 2.562 178.470 175.900 0.014 0.000 1.145 24 Y CA 2.324 60.434 58.100 0.016 0.000 1.148 24 Y CB -0.179 38.265 38.460 -0.026 0.000 0.981 24 Y HN 0.305 nan 8.280 nan 0.000 0.507 25 E N -0.534 119.819 120.200 0.255 0.000 2.077 25 E HA -0.265 4.082 4.350 -0.005 0.000 0.193 25 E C 1.921 178.524 176.600 0.005 0.000 0.989 25 E CA 1.432 57.919 56.400 0.144 0.000 0.800 25 E CB -1.055 28.747 29.700 0.169 0.000 0.746 25 E HN 0.757 nan 8.360 nan 0.000 0.452 26 W N 1.851 123.046 121.300 -0.175 0.000 2.332 26 W HA -0.242 4.415 4.660 -0.005 0.000 0.321 26 W C 2.433 178.630 176.519 -0.536 0.000 1.219 26 W CA 2.739 59.843 57.345 -0.401 0.000 1.277 26 W CB -0.600 28.501 29.460 -0.599 0.000 1.161 26 W HN 0.039 nan 8.180 nan 0.000 0.476 27 A N -0.005 122.493 122.820 -0.536 0.000 1.858 27 A HA -0.267 4.051 4.320 -0.005 0.000 0.216 27 A C 1.764 179.007 177.584 -0.569 0.000 1.190 27 A CA 2.369 53.934 52.037 -0.786 0.000 0.617 27 A CB -1.406 17.403 19.000 -0.318 0.000 0.827 27 A HN 0.403 nan 8.150 nan 0.000 0.443 28 D N -0.509 119.603 120.400 -0.481 0.000 2.178 28 D HA -0.121 4.516 4.640 -0.005 0.000 0.202 28 D C 2.338 178.477 176.300 -0.267 0.000 0.974 28 D CA 1.621 55.394 54.000 -0.378 0.000 0.841 28 D CB -0.004 40.511 40.800 -0.475 0.000 0.953 28 D HN 0.516 nan 8.370 nan 0.000 0.478 29 S N -1.026 114.518 115.700 -0.259 0.000 2.383 29 S HA -0.189 4.278 4.470 -0.005 0.000 0.227 29 S C 1.990 176.446 174.600 -0.241 0.000 1.026 29 S CA 0.516 58.585 58.200 -0.217 0.000 0.981 29 S CB -0.724 62.407 63.200 -0.114 0.000 0.818 29 S HN 0.216 nan 8.310 nan 0.000 0.472 30 Y N 2.747 122.755 120.300 -0.487 0.000 2.145 30 Y HA -0.025 4.522 4.550 -0.005 0.000 0.286 30 Y C 2.298 178.014 175.900 -0.307 0.000 1.145 30 Y CA 0.797 58.624 58.100 -0.454 0.000 1.148 30 Y CB -0.865 37.056 38.460 -0.898 0.000 0.981 30 Y HN 0.296 nan 8.280 nan 0.000 0.507 31 D N -1.140 119.213 120.400 -0.078 0.000 2.183 31 D HA -0.101 4.536 4.640 -0.005 0.000 0.203 31 D C 2.074 178.305 176.300 -0.116 0.000 0.969 31 D CA 1.563 55.539 54.000 -0.039 0.000 0.842 31 D CB -0.320 40.460 40.800 -0.034 0.000 0.957 31 D HN 0.390 nan 8.370 nan 0.000 0.484 32 S N -0.296 115.287 115.700 -0.196 0.000 2.548 32 S HA 0.073 4.541 4.470 -0.005 0.000 0.215 32 S C 0.674 175.062 174.600 -0.353 0.000 0.976 32 S CA -0.284 57.785 58.200 -0.217 0.000 0.908 32 S CB 0.056 63.144 63.200 -0.188 0.000 0.781 32 S HN 0.116 nan 8.310 nan 0.000 0.519 33 K N 1.156 121.226 120.400 -0.551 0.000 3.096 33 K HA -0.151 4.167 4.320 -0.005 0.000 0.266 33 K C -0.987 174.780 176.600 -1.388 0.000 1.043 33 K CA 0.826 56.464 56.287 -1.083 0.000 0.758 33 K CB -1.679 30.526 32.500 -0.492 0.000 1.260 33 K HN 0.434 nan 8.250 nan 0.000 0.481 34 D N -0.054 119.727 120.400 -1.032 0.000 2.485 34 D HA 0.143 4.780 4.640 -0.005 0.000 0.221 34 D C 0.552 176.539 176.300 -0.521 0.000 1.112 34 D CA -0.597 53.016 54.000 -0.646 0.000 0.911 34 D CB 0.068 40.675 40.800 -0.321 0.000 1.019 34 D HN 0.247 nan 8.370 nan 0.000 0.516 35 W N 1.751 123.028 121.300 -0.039 0.000 2.425 35 W HA -0.054 4.603 4.660 -0.005 0.000 0.277 35 W C 1.589 178.105 176.519 -0.005 0.000 1.231 35 W CA -0.322 57.001 57.345 -0.036 0.000 1.248 35 W CB 0.302 29.729 29.460 -0.056 0.000 1.117 35 W HN 0.258 nan 8.180 nan 0.000 0.568 36 D N -0.030 120.440 120.400 0.118 0.000 2.194 36 D HA -0.101 4.536 4.640 -0.005 0.000 0.204 36 D C 2.045 178.387 176.300 0.070 0.000 0.964 36 D CA 0.951 55.005 54.000 0.091 0.000 0.846 36 D CB -0.344 40.487 40.800 0.052 0.000 0.962 36 D HN 0.162 nan 8.370 nan 0.000 0.490 37 R N 0.233 120.751 120.500 0.029 0.000 2.092 37 R HA -0.091 4.246 4.340 -0.005 0.000 0.231 37 R C 2.194 178.538 176.300 0.075 0.000 1.119 37 R CA 0.580 56.697 56.100 0.028 0.000 0.970 37 R CB -0.233 30.053 30.300 -0.025 0.000 0.864 37 R HN 0.082 nan 8.270 nan 0.000 0.440 38 L N 1.212 122.500 121.223 0.109 0.000 2.017 38 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 38 L C 2.148 179.143 176.870 0.210 0.000 1.073 38 L CA 1.759 56.712 54.840 0.189 0.000 0.745 38 L CB -0.427 41.822 42.059 0.316 0.000 0.894 38 L HN 0.064 nan 8.230 nan 0.000 0.432 39 R N -0.308 120.307 120.500 0.192 0.000 2.117 39 R HA -0.202 4.135 4.340 -0.005 0.000 0.243 39 R C 2.166 178.550 176.300 0.141 0.000 1.143 39 R CA 1.863 58.064 56.100 0.168 0.000 0.968 39 R CB -0.271 30.110 30.300 0.135 0.000 0.863 39 R HN 0.426 nan 8.270 nan 0.000 0.444 40 K N 0.018 120.491 120.400 0.121 0.000 2.362 40 K HA -0.070 4.248 4.320 -0.005 0.000 0.200 40 K C 1.639 178.313 176.600 0.124 0.000 1.046 40 K CA 1.239 57.589 56.287 0.104 0.000 0.952 40 K CB 0.310 32.860 32.500 0.083 0.000 0.753 40 K HN 0.202 nan 8.250 nan 0.000 0.466 41 V N -1.257 118.753 119.914 0.160 0.000 3.528 41 V HA 0.249 4.366 4.120 -0.005 0.000 0.294 41 V C 0.535 176.780 176.094 0.251 0.000 1.404 41 V CA -0.611 61.807 62.300 0.197 0.000 1.065 41 V CB -0.674 31.275 31.823 0.210 0.000 0.904 41 V HN 0.136 nan 8.190 nan 0.000 0.435 42 I N -0.529 120.183 120.570 0.237 0.000 2.577 42 I HA 0.917 5.084 4.170 -0.005 0.000 0.305 42 I C 0.519 176.728 176.117 0.153 0.000 0.986 42 I CA -0.683 60.769 61.300 0.253 0.000 1.189 42 I CB 1.539 39.714 38.000 0.292 0.000 1.355 42 I HN 0.047 nan 8.210 nan 0.000 0.476 43 A N 4.939 127.819 122.820 0.100 0.000 2.346 43 A HA 0.456 4.773 4.320 -0.005 0.000 0.252 43 A C -1.655 175.940 177.584 0.019 0.000 1.089 43 A CA -1.210 50.850 52.037 0.038 0.000 0.797 43 A CB -0.474 18.519 19.000 -0.011 0.000 1.047 43 A HN 0.751 nan 8.150 nan 0.000 0.494 44 P HA -0.015 nan 4.420 nan 0.000 0.218 44 P C 0.348 177.639 177.300 -0.014 0.000 1.148 44 P CA 1.430 64.533 63.100 0.005 0.000 0.822 44 P CB 0.212 31.910 31.700 -0.003 0.000 0.784 45 T N -0.312 114.215 114.554 -0.046 0.000 2.886 45 T HA 0.585 4.932 4.350 -0.005 0.000 0.292 45 T C -1.138 173.479 174.700 -0.138 0.000 1.012 45 T CA -0.420 61.635 62.100 -0.076 0.000 0.982 45 T CB 0.928 69.756 68.868 -0.067 0.000 1.018 45 T HN -0.342 nan 8.240 nan 0.000 0.451 46 L N 2.218 123.327 121.223 -0.188 0.000 2.401 46 L HA 0.607 4.944 4.340 -0.005 0.000 0.266 46 L C 0.076 176.776 176.870 -0.282 0.000 0.991 46 L CA -0.794 53.867 54.840 -0.298 0.000 0.818 46 L CB 1.831 43.608 42.059 -0.471 0.000 1.321 46 L HN 0.441 nan 8.230 nan 0.000 0.413 47 R N 3.167 123.463 120.500 -0.341 0.000 2.210 47 R HA 0.482 4.820 4.340 -0.005 0.000 0.338 47 R C -1.162 175.006 176.300 -0.219 0.000 1.062 47 R CA -0.420 55.482 56.100 -0.331 0.000 0.902 47 R CB 0.323 30.233 30.300 -0.649 0.000 1.050 47 R HN 0.459 nan 8.270 nan 0.000 0.461 48 I N 4.493 124.994 120.570 -0.114 0.000 2.330 48 I HA 0.151 4.318 4.170 -0.005 0.000 0.286 48 I C -0.374 175.750 176.117 0.012 0.000 1.025 48 I CA -0.676 60.537 61.300 -0.145 0.000 1.197 48 I CB 1.114 38.923 38.000 -0.317 0.000 1.358 48 I HN 0.568 nan 8.210 nan 0.000 0.467 49 D N 6.637 127.084 120.400 0.078 0.000 2.485 49 D HA 0.171 4.809 4.640 -0.005 0.000 0.229 49 D C -0.368 176.171 176.300 0.399 0.000 1.101 49 D CA -0.267 53.864 54.000 0.220 0.000 0.906 49 D CB 0.427 41.401 40.800 0.289 0.000 1.019 49 D HN 0.210 nan 8.370 nan 0.000 0.516 50 Y N 2.204 122.730 120.300 0.376 0.000 2.756 50 Y HA 0.271 4.818 4.550 -0.005 0.000 0.300 50 Y C 1.870 177.946 175.900 0.293 0.000 1.113 50 Y CA -0.556 57.780 58.100 0.392 0.000 1.291 50 Y CB -0.029 38.754 38.460 0.537 0.000 1.175 50 Y HN 0.286 nan 8.280 nan 0.000 0.534 51 R N -0.838 119.868 120.500 0.344 0.000 2.105 51 R HA -0.122 4.215 4.340 -0.005 0.000 0.239 51 R C 1.950 178.379 176.300 0.216 0.000 1.135 51 R CA 1.649 57.877 56.100 0.214 0.000 0.967 51 R CB -0.069 30.320 30.300 0.147 0.000 0.861 51 R HN 0.093 nan 8.270 nan 0.000 0.442 52 S N -0.222 115.637 115.700 0.264 0.000 2.461 52 S HA -0.048 4.419 4.470 -0.005 0.000 0.228 52 S C 1.133 175.915 174.600 0.303 0.000 1.005 52 S CA 0.692 59.040 58.200 0.247 0.000 0.942 52 S CB -0.021 63.325 63.200 0.243 0.000 0.776 52 S HN 0.266 nan 8.310 nan 0.000 0.514 53 F N 0.901 120.957 119.950 0.177 0.000 2.399 53 F HA 0.407 4.931 4.527 -0.005 0.000 0.282 53 F C 1.175 177.054 175.800 0.133 0.000 1.027 53 F CA 0.639 58.721 58.000 0.137 0.000 1.333 53 F CB 0.129 39.174 39.000 0.075 0.000 1.132 53 F HN -0.008 nan 8.300 nan 0.000 0.590 54 L N -0.188 121.109 121.223 0.124 0.000 2.766 54 L HA 0.204 4.541 4.340 -0.005 0.000 0.242 54 L C -0.295 176.619 176.870 0.074 0.000 1.136 54 L CA 0.150 55.011 54.840 0.035 0.000 0.933 54 L CB -0.039 42.199 42.059 0.297 0.000 1.241 54 L HN 0.038 nan 8.230 nan 0.000 0.522 55 D N 1.335 121.794 120.400 0.098 0.000 2.945 55 D HA -0.170 4.467 4.640 -0.005 0.000 0.225 55 D C 0.065 176.361 176.300 -0.008 0.000 1.158 55 D CA 1.160 55.188 54.000 0.047 0.000 0.805 55 D CB -0.697 40.107 40.800 0.007 0.000 1.098 55 D HN 0.385 nan 8.370 nan 0.000 0.426 56 K N -0.312 120.090 120.400 0.003 0.000 2.426 56 K HA 0.695 5.012 4.320 -0.005 0.000 0.251 56 K C -0.774 175.699 176.600 -0.213 0.000 0.941 56 K CA -0.931 55.199 56.287 -0.262 0.000 0.808 56 K CB 2.598 34.707 32.500 -0.653 0.000 1.265 56 K HN -0.031 nan 8.250 nan 0.000 0.432 57 L N 1.692 122.704 121.223 -0.352 0.000 2.406 57 L HA 0.515 4.852 4.340 -0.005 0.000 0.272 57 L C -1.898 174.841 176.870 -0.218 0.000 0.980 57 L CA -0.169 54.588 54.840 -0.139 0.000 0.831 57 L CB 1.039 43.060 42.059 -0.063 0.000 1.253 57 L HN 0.628 nan 8.230 nan 0.000 0.406 58 W N 5.626 126.877 121.300 -0.082 0.000 2.318 58 W HA 0.358 5.015 4.660 -0.005 0.000 0.315 58 W C 0.597 177.037 176.519 -0.132 0.000 1.033 58 W CA -0.448 56.845 57.345 -0.086 0.000 1.275 58 W CB 1.826 31.236 29.460 -0.083 0.000 1.250 58 W HN 0.756 nan 8.180 nan 0.000 0.421 59 E N 2.617 122.849 120.200 0.054 0.000 2.107 59 E HA -0.026 4.321 4.350 -0.005 0.000 0.191 59 E C 0.970 177.523 176.600 -0.077 0.000 0.982 59 E CA 0.755 57.121 56.400 -0.057 0.000 0.809 59 E CB 0.354 30.011 29.700 -0.071 0.000 0.756 59 E HN 0.296 nan 8.360 nan 0.000 0.459 60 A N 1.076 123.889 122.820 -0.012 0.000 3.370 60 A HA 0.269 4.586 4.320 -0.005 0.000 0.295 60 A C -0.442 177.140 177.584 -0.004 0.000 1.030 60 A CA -0.444 51.569 52.037 -0.040 0.000 0.883 60 A CB 0.038 19.012 19.000 -0.043 0.000 1.191 60 A HN 0.096 nan 8.150 nan 0.000 0.507 61 M N 1.999 121.590 119.600 -0.016 0.000 2.217 61 M HA 0.277 4.754 4.480 -0.005 0.000 0.352 61 M C -2.520 173.752 176.300 -0.048 0.000 1.376 61 M CA -1.426 53.850 55.300 -0.040 0.000 1.107 61 M CB 0.747 33.245 32.600 -0.170 0.000 1.723 61 M HN 0.160 nan 8.290 nan 0.000 0.461 62 P HA 0.062 nan 4.420 nan 0.000 0.269 62 P C -0.391 176.921 177.300 0.020 0.000 1.215 62 P CA 0.070 63.168 63.100 -0.002 0.000 0.780 62 P CB 0.652 32.357 31.700 0.009 0.000 0.898 63 A N 3.059 125.902 122.820 0.038 0.000 1.883 63 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 63 A C 1.841 179.494 177.584 0.114 0.000 1.186 63 A CA 1.606 53.700 52.037 0.096 0.000 0.624 63 A CB -1.054 17.998 19.000 0.088 0.000 0.822 63 A HN 0.515 nan 8.150 nan 0.000 0.444 64 E N -0.403 119.831 120.200 0.058 0.000 2.204 64 E HA -0.165 4.183 4.350 -0.005 0.000 0.194 64 E C 1.848 178.440 176.600 -0.013 0.000 0.989 64 E CA 1.110 57.526 56.400 0.026 0.000 0.824 64 E CB -0.281 29.429 29.700 0.017 0.000 0.756 64 E HN 0.824 nan 8.360 nan 0.000 0.477 65 E N -0.352 119.844 120.200 -0.007 0.000 2.072 65 E HA -0.131 4.216 4.350 -0.005 0.000 0.190 65 E C 1.818 178.353 176.600 -0.108 0.000 0.982 65 E CA 0.365 56.731 56.400 -0.055 0.000 0.803 65 E CB -0.093 29.579 29.700 -0.046 0.000 0.755 65 E HN 0.129 nan 8.360 nan 0.000 0.453 66 F N 0.900 120.731 119.950 -0.198 0.000 2.075 66 F HA -0.223 4.301 4.527 -0.005 0.000 0.297 66 F C 1.986 177.653 175.800 -0.221 0.000 1.113 66 F CA 1.253 59.122 58.000 -0.218 0.000 1.218 66 F CB -0.545 38.393 39.000 -0.103 0.000 0.984 66 F HN -0.159 nan 8.300 nan 0.000 0.472 67 V N 0.655 120.440 119.914 -0.216 0.000 2.287 67 V HA -0.252 3.865 4.120 -0.005 0.000 0.248 67 V C 2.820 178.601 176.094 -0.520 0.000 1.053 67 V CA 1.975 64.055 62.300 -0.366 0.000 1.027 67 V CB -1.835 29.929 31.823 -0.099 0.000 0.646 67 V HN 0.555 nan 8.190 nan 0.000 0.447 68 G N -0.923 107.670 108.800 -0.345 0.000 2.442 68 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.219 68 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.219 68 G C 1.639 176.288 174.900 -0.418 0.000 1.141 68 G CA 1.312 46.217 45.100 -0.324 0.000 0.763 68 G HN 0.473 nan 8.290 nan 0.000 0.554 69 M N 0.257 119.536 119.600 -0.536 0.000 2.123 69 M HA -0.025 4.452 4.480 -0.005 0.000 0.263 69 M C 2.540 178.349 176.300 -0.818 0.000 1.069 69 M CA 1.297 56.120 55.300 -0.795 0.000 1.133 69 M CB -0.002 32.055 32.600 -0.906 0.000 1.356 69 M HN 0.084 nan 8.290 nan 0.000 0.415 70 V N 0.268 119.653 119.914 -0.881 0.000 2.358 70 V HA -0.199 3.918 4.120 -0.005 0.000 0.246 70 V C 2.325 177.804 176.094 -1.024 0.000 1.047 70 V CA 1.971 63.708 62.300 -0.938 0.000 1.035 70 V CB -1.368 29.785 31.823 -1.117 0.000 0.658 70 V HN 0.730 nan 8.190 nan 0.000 0.452 71 S N -0.334 114.578 115.700 -1.313 0.000 2.607 71 S HA 0.025 4.493 4.470 -0.005 0.000 0.224 71 S C 1.158 175.404 174.600 -0.590 0.000 0.969 71 S CA 0.495 57.798 58.200 -1.494 0.000 0.927 71 S CB -0.398 61.524 63.200 -2.130 0.000 0.772 71 S HN 0.501 nan 8.310 nan 0.000 0.533 72 S N 0.922 116.380 115.700 -0.404 0.000 2.568 72 S HA 0.218 4.685 4.470 -0.005 0.000 0.282 72 S C 1.029 175.613 174.600 -0.027 0.000 1.338 72 S CA -0.422 57.706 58.200 -0.120 0.000 1.045 72 S CB 0.760 63.995 63.200 0.059 0.000 0.873 72 S HN 0.314 nan 8.310 nan 0.000 0.516 73 K N 2.104 122.523 120.400 0.032 0.000 2.280 73 K HA 0.006 4.323 4.320 -0.005 0.000 0.202 73 K C 1.872 178.530 176.600 0.097 0.000 1.047 73 K CA 1.443 57.768 56.287 0.063 0.000 0.942 73 K CB -0.072 32.460 32.500 0.052 0.000 0.739 73 K HN 0.678 nan 8.250 nan 0.000 0.457 74 Q N -0.832 119.046 119.800 0.130 0.000 2.360 74 Q HA 0.090 4.427 4.340 -0.005 0.000 0.202 74 Q C 0.308 176.465 176.000 0.262 0.000 0.915 74 Q CA -0.072 55.838 55.803 0.178 0.000 0.943 74 Q CB 0.698 29.535 28.738 0.165 0.000 1.064 74 Q HN 0.029 nan 8.270 nan 0.000 0.511 75 V N -1.046 118.983 119.914 0.192 0.000 6.561 75 V HA 0.083 4.200 4.120 -0.005 0.000 0.157 75 V C 1.010 177.236 176.094 0.220 0.000 1.389 75 V CA -0.460 61.938 62.300 0.163 0.000 1.058 75 V CB 0.007 31.745 31.823 -0.141 0.000 2.168 75 V HN 0.088 nan 8.190 nan 0.000 0.310 76 L N 0.969 122.220 121.223 0.046 0.000 2.592 76 L HA 0.231 4.568 4.340 -0.005 0.000 0.227 76 L C 2.141 179.163 176.870 0.252 0.000 1.127 76 L CA 0.930 55.875 54.840 0.175 0.000 0.884 76 L CB -0.550 41.587 42.059 0.129 0.000 1.065 76 L HN 0.751 nan 8.230 nan 0.000 0.457 77 G N -0.826 108.057 108.800 0.139 0.000 2.484 77 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.218 77 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.218 77 G C 0.526 175.526 174.900 0.166 0.000 1.130 77 G CA -0.101 45.114 45.100 0.193 0.000 0.784 77 G HN 0.257 nan 8.290 nan 0.000 0.543 78 D N 1.200 121.683 120.400 0.139 0.000 2.412 78 D HA 0.069 4.707 4.640 -0.005 0.000 0.257 78 D C -0.726 175.639 176.300 0.109 0.000 1.217 78 D CA -2.061 52.006 54.000 0.112 0.000 0.897 78 D CB 1.639 42.504 40.800 0.108 0.000 1.132 78 D HN 0.119 nan 8.370 nan 0.000 0.493 79 P HA -0.116 nan 4.420 nan 0.000 0.226 79 P C 0.909 178.242 177.300 0.055 0.000 1.153 79 P CA 0.952 64.086 63.100 0.056 0.000 0.777 79 P CB -0.011 31.709 31.700 0.034 0.000 0.794 80 T N -3.560 111.043 114.554 0.082 0.000 3.100 80 T HA 0.140 4.487 4.350 -0.005 0.000 0.253 80 T C 0.625 175.452 174.700 0.212 0.000 1.118 80 T CA -0.271 61.908 62.100 0.131 0.000 1.058 80 T CB -0.525 68.415 68.868 0.120 0.000 0.953 80 T HN -0.064 nan 8.240 nan 0.000 0.515 81 L N 2.462 123.777 121.223 0.153 0.000 2.272 81 L HA 0.598 4.935 4.340 -0.005 0.000 0.289 81 L C -0.569 176.395 176.870 0.158 0.000 1.032 81 L CA -0.735 54.193 54.840 0.147 0.000 0.810 81 L CB 0.908 43.035 42.059 0.113 0.000 1.205 81 L HN -0.089 nan 8.230 nan 0.000 0.422 82 R N 2.997 123.600 120.500 0.172 0.000 2.532 82 R HA 0.764 5.101 4.340 -0.005 0.000 0.295 82 R C -0.472 175.849 176.300 0.036 0.000 0.968 82 R CA -0.264 55.910 56.100 0.123 0.000 0.916 82 R CB 1.772 32.189 30.300 0.196 0.000 1.124 82 R HN 0.866 nan 8.270 nan 0.000 0.463 83 T N -1.553 112.989 114.554 -0.019 0.000 2.816 83 T HA 0.441 4.789 4.350 -0.005 0.000 0.299 83 T C -0.917 173.685 174.700 -0.164 0.000 1.230 83 T CA -0.898 61.096 62.100 -0.178 0.000 1.007 83 T CB 2.439 71.234 68.868 -0.121 0.000 1.289 83 T HN 0.393 nan 8.240 nan 0.000 0.508 84 Q N 0.543 120.157 119.800 -0.310 0.000 2.374 84 Q HA 0.266 4.603 4.340 -0.005 0.000 0.250 84 Q C -1.693 174.146 176.000 -0.269 0.000 0.918 84 Q CA -0.503 55.196 55.803 -0.173 0.000 0.778 84 Q CB 0.931 29.595 28.738 -0.123 0.000 1.328 84 Q HN 0.896 nan 8.270 nan 0.000 0.445 85 H N 3.306 122.317 119.070 -0.099 0.000 2.820 85 H HA 0.188 4.741 4.556 -0.005 0.000 0.248 85 H C -1.022 174.299 175.328 -0.011 0.000 1.714 85 H CA 0.001 55.999 56.048 -0.084 0.000 1.334 85 H CB -0.261 29.351 29.762 -0.249 0.000 1.693 85 H HN 0.363 nan 8.280 nan 0.000 0.548 86 F N 2.481 122.375 119.950 -0.094 0.000 2.471 86 F HA 0.190 4.714 4.527 -0.005 0.000 0.365 86 F C 0.043 175.835 175.800 -0.013 0.000 1.095 86 F CA -0.646 57.316 58.000 -0.064 0.000 1.174 86 F CB 0.098 39.042 39.000 -0.093 0.000 1.105 86 F HN 0.311 nan 8.300 nan 0.000 0.535 87 I N 6.191 126.589 120.570 -0.286 0.000 2.325 87 I HA 0.340 4.507 4.170 -0.005 0.000 0.291 87 I C 0.818 176.806 176.117 -0.215 0.000 1.019 87 I CA 0.041 61.232 61.300 -0.181 0.000 1.302 87 I CB 0.690 38.584 38.000 -0.178 0.000 1.401 87 I HN 0.713 nan 8.210 nan 0.000 0.485 88 G N 3.923 112.701 108.800 -0.037 0.000 3.271 88 G HA2 0.488 4.445 3.960 -0.005 0.000 0.174 88 G HA3 0.488 4.445 3.960 -0.005 0.000 0.174 88 G C 0.256 175.170 174.900 0.023 0.000 1.385 88 G CA -0.484 44.625 45.100 0.016 0.000 0.979 88 G HN 0.711 nan 8.290 nan 0.000 0.610 89 G N -0.617 108.205 108.800 0.037 0.000 2.321 89 G HA2 0.425 4.382 3.960 -0.005 0.000 0.237 89 G HA3 0.425 4.382 3.960 -0.005 0.000 0.237 89 G C -0.437 174.454 174.900 -0.015 0.000 1.282 89 G CA 0.590 45.701 45.100 0.019 0.000 0.886 89 G HN 0.513 nan 8.290 nan 0.000 0.528 90 T N 1.430 115.955 114.554 -0.048 0.000 2.933 90 T HA 0.670 5.017 4.350 -0.005 0.000 0.305 90 T C -0.163 174.372 174.700 -0.275 0.000 1.092 90 T CA -0.721 61.252 62.100 -0.210 0.000 1.008 90 T CB 1.892 70.656 68.868 -0.174 0.000 1.102 90 T HN 0.931 nan 8.240 nan 0.000 0.469 91 R N 0.671 120.900 120.500 -0.452 0.000 2.725 91 R HA 0.748 5.085 4.340 -0.005 0.000 0.277 91 R C -1.953 174.062 176.300 -0.475 0.000 0.987 91 R CA -1.085 54.836 56.100 -0.298 0.000 0.901 91 R CB 1.595 31.822 30.300 -0.121 0.000 1.207 91 R HN 0.528 nan 8.270 nan 0.000 0.463 92 W N 0.572 121.881 121.300 0.014 0.000 2.706 92 W HA 0.509 5.167 4.660 -0.004 0.000 0.346 92 W C -0.408 176.121 176.519 0.017 0.000 1.071 92 W CA -0.640 56.693 57.345 -0.020 0.000 1.206 92 W CB 2.036 31.462 29.460 -0.057 0.000 1.413 92 W HN 0.538 nan 8.180 nan 0.000 0.542 93 E N 1.783 122.135 120.200 0.253 0.000 2.265 93 E HA 0.157 4.504 4.350 -0.005 0.000 0.262 93 E C -1.073 175.617 176.600 0.150 0.000 0.889 93 E CA -0.924 55.584 56.400 0.179 0.000 0.789 93 E CB 1.386 31.199 29.700 0.188 0.000 1.221 93 E HN 0.309 nan 8.360 nan 0.000 0.414 94 K N 3.722 124.197 120.400 0.125 0.000 2.316 94 K HA 0.160 4.477 4.320 -0.005 0.000 0.289 94 K C 0.400 177.076 176.600 0.126 0.000 1.070 94 K CA -0.161 56.196 56.287 0.117 0.000 0.928 94 K CB 0.826 33.385 32.500 0.097 0.000 1.039 94 K HN 0.310 nan 8.250 nan 0.000 0.480 95 V N 2.492 122.496 119.914 0.150 0.000 2.379 95 V HA -0.075 4.042 4.120 -0.005 0.000 0.243 95 V C 0.687 176.855 176.094 0.123 0.000 1.035 95 V CA 1.456 63.840 62.300 0.140 0.000 1.035 95 V CB 0.085 32.008 31.823 0.166 0.000 0.673 95 V HN 0.965 nan 8.190 nan 0.000 0.457 96 S N -2.235 113.550 115.700 0.143 0.000 2.790 96 S HA 0.347 4.814 4.470 -0.005 0.000 0.292 96 S C 0.381 175.067 174.600 0.142 0.000 1.197 96 S CA -0.590 57.679 58.200 0.116 0.000 0.851 96 S CB 1.418 64.673 63.200 0.091 0.000 1.217 96 S HN 0.038 nan 8.310 nan 0.000 0.526 97 E N 1.457 121.719 120.200 0.102 0.000 2.204 97 E HA -0.080 4.267 4.350 -0.005 0.000 0.195 97 E C 0.510 177.170 176.600 0.100 0.000 0.990 97 E CA 1.579 58.038 56.400 0.100 0.000 0.821 97 E CB -0.293 29.435 29.700 0.046 0.000 0.750 97 E HN 0.793 nan 8.360 nan 0.000 0.477 98 D N -0.662 119.783 120.400 0.074 0.000 2.535 98 D HA 0.074 4.711 4.640 -0.005 0.000 0.229 98 D C -0.016 176.378 176.300 0.156 0.000 1.238 98 D CA -0.077 53.897 54.000 -0.042 0.000 0.824 98 D CB 0.309 41.040 40.800 -0.115 0.000 1.045 98 D HN -0.085 nan 8.370 nan 0.000 0.500 99 E N 0.409 120.807 120.200 0.330 0.000 2.246 99 E HA 0.499 4.847 4.350 -0.005 0.000 0.266 99 E C -1.376 175.454 176.600 0.384 0.000 0.880 99 E CA -0.793 55.830 56.400 0.371 0.000 0.762 99 E CB 3.079 32.909 29.700 0.217 0.000 1.180 99 E HN -0.104 nan 8.360 nan 0.000 0.416 100 V N 4.384 124.533 119.914 0.391 0.000 2.841 100 V HA 0.484 4.601 4.120 -0.005 0.000 0.310 100 V C -0.418 175.841 176.094 0.275 0.000 1.090 100 V CA -0.674 61.757 62.300 0.218 0.000 0.930 100 V CB 2.305 34.051 31.823 -0.128 0.000 1.014 100 V HN 0.592 nan 8.190 nan 0.000 0.425 101 I N 2.733 123.396 120.570 0.154 0.000 2.412 101 I HA 0.680 4.847 4.170 -0.005 0.000 0.296 101 I C 0.585 176.636 176.117 -0.110 0.000 0.987 101 I CA -0.304 60.941 61.300 -0.091 0.000 1.180 101 I CB 1.956 39.782 38.000 -0.290 0.000 1.340 101 I HN 0.741 nan 8.210 nan 0.000 0.455 102 G N 5.219 113.855 108.800 -0.273 0.000 2.470 102 G HA2 0.560 4.517 3.960 -0.005 0.000 0.320 102 G HA3 0.560 4.517 3.960 -0.005 0.000 0.320 102 G C -1.574 172.606 174.900 -1.201 0.000 1.245 102 G CA -0.250 44.425 45.100 -0.708 0.000 0.935 102 G HN 0.373 nan 8.290 nan 0.000 0.476 103 Y N 2.506 122.194 120.300 -1.020 0.000 2.342 103 Y HA 0.385 4.933 4.550 -0.004 0.000 0.338 103 Y C 0.407 175.793 175.900 -0.856 0.000 0.965 103 Y CA -0.576 57.074 58.100 -0.749 0.000 1.159 103 Y CB 1.188 39.380 38.460 -0.447 0.000 1.157 103 Y HN 0.420 nan 8.280 nan 0.000 0.486 104 H N 2.755 121.655 119.070 -0.283 0.000 2.589 104 H HA 0.292 4.845 4.556 -0.005 0.000 0.351 104 H C -0.771 174.480 175.328 -0.128 0.000 1.074 104 H CA -0.951 54.943 56.048 -0.257 0.000 1.203 104 H CB 1.662 31.206 29.762 -0.364 0.000 1.558 104 H HN 0.645 nan 8.280 nan 0.000 0.522 105 Q N 1.996 121.826 119.800 0.050 0.000 2.314 105 Q HA 0.336 4.673 4.340 -0.005 0.000 0.258 105 Q C -0.706 175.337 176.000 0.072 0.000 0.954 105 Q CA -0.503 55.333 55.803 0.054 0.000 0.890 105 Q CB 1.293 30.065 28.738 0.056 0.000 1.210 105 Q HN 0.254 nan 8.270 nan 0.000 0.410 106 L N 2.351 123.616 121.223 0.070 0.000 2.408 106 L HA 0.440 4.777 4.340 -0.005 0.000 0.268 106 L C -0.758 176.117 176.870 0.008 0.000 0.986 106 L CA -0.206 54.679 54.840 0.076 0.000 0.820 106 L CB 1.946 44.077 42.059 0.121 0.000 1.303 106 L HN 0.452 nan 8.230 nan 0.000 0.411 107 R N 3.437 123.942 120.500 0.008 0.000 2.422 107 R HA 0.603 4.940 4.340 -0.005 0.000 0.307 107 R C -1.929 174.252 176.300 -0.200 0.000 1.004 107 R CA -0.405 55.605 56.100 -0.150 0.000 0.882 107 R CB 1.436 31.692 30.300 -0.073 0.000 1.164 107 R HN 0.416 nan 8.270 nan 0.000 0.489 108 V N 7.205 126.926 119.914 -0.321 0.000 2.275 108 V HA 0.327 4.444 4.120 -0.005 0.000 0.272 108 V C -2.032 173.827 176.094 -0.393 0.000 1.028 108 V CA -1.703 60.364 62.300 -0.388 0.000 0.810 108 V CB 1.203 32.806 31.823 -0.368 0.000 1.043 108 V HN 0.633 nan 8.190 nan 0.000 0.453 109 P HA 0.367 nan 4.420 nan 0.000 0.280 109 P C -0.981 176.147 177.300 -0.287 0.000 1.244 109 P CA -0.090 62.728 63.100 -0.469 0.000 0.784 109 P CB 0.930 32.127 31.700 -0.839 0.000 0.913 110 H N 0.323 119.501 119.070 0.180 0.000 2.600 110 H HA 0.552 5.105 4.556 -0.005 0.000 0.357 110 H C -0.312 175.055 175.328 0.065 0.000 1.106 110 H CA -0.448 55.651 56.048 0.084 0.000 1.193 110 H CB 2.101 31.908 29.762 0.076 0.000 1.594 110 H HN 0.340 nan 8.280 nan 0.000 0.526 111 Q N 2.334 122.176 119.800 0.071 0.000 2.269 111 Q HA 0.379 4.716 4.340 -0.005 0.000 0.263 111 Q C -1.093 174.793 176.000 -0.189 0.000 0.983 111 Q CA -0.891 54.848 55.803 -0.106 0.000 0.777 111 Q CB 1.352 29.987 28.738 -0.171 0.000 1.273 111 Q HN 0.526 nan 8.270 nan 0.000 0.440 112 R N 2.535 122.895 120.500 -0.234 0.000 2.428 112 R HA 0.410 4.747 4.340 -0.005 0.000 0.294 112 R C -1.109 175.019 176.300 -0.287 0.000 1.000 112 R CA -0.304 55.704 56.100 -0.154 0.000 0.960 112 R CB 1.009 31.247 30.300 -0.104 0.000 1.076 112 R HN 0.561 nan 8.270 nan 0.000 0.475 113 Y N 0.330 120.617 120.300 -0.021 0.000 2.528 113 Y HA 0.198 4.746 4.550 -0.004 0.000 0.335 113 Y C 1.440 177.329 175.900 -0.018 0.000 1.093 113 Y CA -0.617 57.471 58.100 -0.021 0.000 1.134 113 Y CB 1.550 40.000 38.460 -0.017 0.000 1.253 113 Y HN 0.464 nan 8.280 nan 0.000 0.478 114 K N 0.110 120.595 120.400 0.142 0.000 2.217 114 K HA -0.050 4.267 4.320 -0.005 0.000 0.202 114 K C -0.978 175.664 176.600 0.069 0.000 1.051 114 K CA 1.490 57.820 56.287 0.072 0.000 0.952 114 K CB 0.085 32.613 32.500 0.047 0.000 0.736 114 K HN 0.884 nan 8.250 nan 0.000 0.453 115 D N -2.935 117.517 120.400 0.086 0.000 2.665 115 D HA -0.014 4.623 4.640 -0.005 0.000 0.287 115 D C 0.203 176.512 176.300 0.015 0.000 1.266 115 D CA -0.583 53.442 54.000 0.043 0.000 0.830 115 D CB 0.848 41.662 40.800 0.023 0.000 1.356 115 D HN -0.060 nan 8.370 nan 0.000 0.437 116 T N -3.336 111.211 114.554 -0.012 0.000 3.155 116 T HA -0.064 4.283 4.350 -0.005 0.000 0.264 116 T C 1.256 175.901 174.700 -0.092 0.000 1.160 116 T CA 1.233 63.302 62.100 -0.052 0.000 1.075 116 T CB -0.883 67.964 68.868 -0.034 0.000 0.921 116 T HN 0.496 nan 8.240 nan 0.000 0.533 117 T N 2.018 116.530 114.554 -0.071 0.000 2.951 117 T HA 0.086 4.433 4.350 -0.005 0.000 0.268 117 T C 1.234 175.846 174.700 -0.147 0.000 1.073 117 T CA 0.735 62.788 62.100 -0.079 0.000 1.134 117 T CB -0.484 68.363 68.868 -0.036 0.000 0.884 117 T HN 0.412 nan 8.240 nan 0.000 0.479 118 M N -0.866 118.598 119.600 -0.226 0.000 2.751 118 M HA -0.216 4.261 4.480 -0.005 0.000 0.199 118 M C 0.590 176.803 176.300 -0.145 0.000 0.550 118 M CA 0.662 55.637 55.300 -0.543 0.000 0.640 118 M CB -1.411 30.728 32.600 -0.768 0.000 2.351 118 M HN 0.181 nan 8.290 nan 0.000 0.613 119 K N 0.853 121.265 120.400 0.021 0.000 2.211 119 K HA 0.222 4.539 4.320 -0.005 0.000 0.201 119 K C 0.508 177.188 176.600 0.133 0.000 1.052 119 K CA 1.017 57.343 56.287 0.066 0.000 0.973 119 K CB 0.436 32.953 32.500 0.028 0.000 0.766 119 K HN 0.489 nan 8.250 nan 0.000 0.466 120 E N 0.419 120.731 120.200 0.186 0.000 2.218 120 E HA 0.229 4.576 4.350 -0.005 0.000 0.263 120 E C -1.233 175.427 176.600 0.100 0.000 0.879 120 E CA -0.585 55.889 56.400 0.123 0.000 0.762 120 E CB 2.495 32.230 29.700 0.060 0.000 1.166 120 E HN -0.245 nan 8.360 nan 0.000 0.415 121 V N 2.995 122.876 119.914 -0.055 0.000 2.461 121 V HA 0.047 4.164 4.120 -0.005 0.000 0.275 121 V C 1.329 177.324 176.094 -0.166 0.000 1.047 121 V CA 0.323 62.462 62.300 -0.269 0.000 0.955 121 V CB 1.048 32.678 31.823 -0.322 0.000 0.988 121 V HN 0.887 nan 8.190 nan 0.000 0.471 122 T N 1.212 115.666 114.554 -0.167 0.000 2.990 122 T HA 0.392 4.739 4.350 -0.005 0.000 0.249 122 T C 0.296 174.923 174.700 -0.121 0.000 1.039 122 T CA 0.120 62.156 62.100 -0.107 0.000 1.036 122 T CB 0.418 69.248 68.868 -0.064 0.000 0.994 122 T HN 0.418 nan 8.240 nan 0.000 0.489 123 M N 0.305 119.806 119.600 -0.166 0.000 2.471 123 M HA 0.494 4.971 4.480 -0.005 0.000 0.284 123 M C -2.255 173.936 176.300 -0.182 0.000 1.203 123 M CA -0.597 54.613 55.300 -0.150 0.000 0.915 123 M CB 2.580 35.108 32.600 -0.121 0.000 1.734 123 M HN -0.060 nan 8.290 nan 0.000 0.485 124 K N 0.911 121.207 120.400 -0.173 0.000 2.469 124 K HA 0.846 5.163 4.320 -0.005 0.000 0.254 124 K C -0.979 175.576 176.600 -0.075 0.000 0.939 124 K CA -0.917 55.256 56.287 -0.190 0.000 0.812 124 K CB 2.601 34.802 32.500 -0.498 0.000 1.301 124 K HN 0.800 nan 8.250 nan 0.000 0.433 125 G N 2.108 110.929 108.800 0.035 0.000 2.413 125 G HA2 0.277 4.234 3.960 -0.005 0.000 0.285 125 G HA3 0.277 4.234 3.960 -0.005 0.000 0.285 125 G C -1.767 173.403 174.900 0.449 0.000 1.337 125 G CA -0.533 44.692 45.100 0.209 0.000 1.324 125 G HN 0.656 nan 8.290 nan 0.000 0.611 126 H N 1.256 120.446 119.070 0.200 0.000 2.587 126 H HA 0.643 5.196 4.556 -0.005 0.000 0.325 126 H C 0.347 175.356 175.328 -0.532 0.000 1.012 126 H CA -0.653 55.342 56.048 -0.089 0.000 1.213 126 H CB 2.085 31.808 29.762 -0.066 0.000 1.431 126 H HN 0.721 nan 8.280 nan 0.000 0.492 127 A N 2.967 125.368 122.820 -0.698 0.000 2.304 127 A HA 0.384 4.701 4.320 -0.005 0.000 0.301 127 A C -0.796 176.187 177.584 -1.003 0.000 1.132 127 A CA -0.619 50.807 52.037 -1.018 0.000 0.819 127 A CB 0.198 18.357 19.000 -1.403 0.000 1.094 127 A HN 0.799 nan 8.150 nan 0.000 0.492 128 H N 0.249 118.965 119.070 -0.589 0.000 2.539 128 H HA 0.642 5.196 4.556 -0.004 0.000 0.332 128 H C -0.216 174.945 175.328 -0.278 0.000 1.031 128 H CA 0.009 55.767 56.048 -0.483 0.000 1.206 128 H CB 1.727 30.989 29.762 -0.833 0.000 1.446 128 H HN 0.605 nan 8.280 nan 0.000 0.496 129 S N 1.924 117.583 115.700 -0.068 0.000 2.595 129 S HA 0.821 5.288 4.470 -0.005 0.000 0.281 129 S C -1.208 173.422 174.600 0.050 0.000 1.117 129 S CA -0.628 57.576 58.200 0.008 0.000 0.873 129 S CB 1.095 64.305 63.200 0.017 0.000 1.108 129 S HN 0.753 nan 8.310 nan 0.000 0.477 130 A N 3.358 126.218 122.820 0.067 0.000 2.328 130 A HA 0.532 4.849 4.320 -0.005 0.000 0.318 130 A C -0.409 177.212 177.584 0.062 0.000 1.347 130 A CA -0.676 51.397 52.037 0.060 0.000 0.842 130 A CB -0.022 19.015 19.000 0.063 0.000 1.148 130 A HN 0.826 nan 8.150 nan 0.000 0.499 131 N N 1.910 120.628 118.700 0.030 0.000 2.438 131 N HA 0.416 5.154 4.740 -0.005 0.000 0.282 131 N C -1.184 174.217 175.510 -0.183 0.000 1.037 131 N CA -0.335 52.717 53.050 0.005 0.000 0.942 131 N CB 1.669 40.184 38.487 0.047 0.000 1.136 131 N HN 0.658 nan 8.380 nan 0.000 0.481 132 L N 3.715 124.821 121.223 -0.195 0.000 2.287 132 L HA 0.375 4.712 4.340 -0.005 0.000 0.287 132 L C -0.842 175.726 176.870 -0.503 0.000 1.022 132 L CA -0.571 53.937 54.840 -0.554 0.000 0.814 132 L CB 0.489 42.168 42.059 -0.632 0.000 1.217 132 L HN 0.590 nan 8.230 nan 0.000 0.420 133 H N 4.199 122.807 119.070 -0.771 0.000 2.524 133 H HA 0.345 4.898 4.556 -0.004 0.000 0.353 133 H C -1.263 173.489 175.328 -0.961 0.000 1.136 133 H CA -0.918 54.644 56.048 -0.809 0.000 1.193 133 H CB 1.788 31.194 29.762 -0.593 0.000 1.558 133 H HN 0.518 nan 8.280 nan 0.000 0.515 134 W N 2.764 123.640 121.300 -0.707 0.000 2.478 134 W HA 0.237 4.895 4.660 -0.004 0.000 0.318 134 W C -1.173 174.941 176.519 -0.676 0.000 1.062 134 W CA -0.594 56.450 57.345 -0.503 0.000 1.210 134 W CB 1.043 30.276 29.460 -0.378 0.000 1.325 134 W HN 0.561 nan 8.180 nan 0.000 0.496 135 Y N 1.985 122.394 120.300 0.182 0.000 2.376 135 Y HA 0.347 4.894 4.550 -0.005 0.000 0.340 135 Y C 0.354 176.498 175.900 0.406 0.000 0.965 135 Y CA -0.930 57.318 58.100 0.248 0.000 1.078 135 Y CB 1.819 40.421 38.460 0.237 0.000 1.193 135 Y HN 0.039 nan 8.280 nan 0.000 0.452 136 K N 2.769 123.441 120.400 0.453 0.000 2.292 136 K HA 0.299 4.616 4.320 -0.005 0.000 0.257 136 K C -0.881 175.751 176.600 0.054 0.000 0.940 136 K CA -0.990 55.447 56.287 0.250 0.000 0.811 136 K CB 2.288 34.836 32.500 0.079 0.000 1.120 136 K HN 0.594 nan 8.250 nan 0.000 0.428 137 K N 4.711 124.887 120.400 -0.372 0.000 2.284 137 K HA 0.287 4.604 4.320 -0.005 0.000 0.287 137 K C -0.657 175.724 176.600 -0.365 0.000 1.081 137 K CA -0.229 55.592 56.287 -0.777 0.000 0.910 137 K CB 0.272 31.953 32.500 -1.366 0.000 1.088 137 K HN 0.502 nan 8.250 nan 0.000 0.478 138 I N 4.471 124.898 120.570 -0.239 0.000 2.382 138 I HA 0.099 4.266 4.170 -0.005 0.000 0.286 138 I C -0.418 175.622 176.117 -0.128 0.000 1.002 138 I CA -0.563 60.653 61.300 -0.139 0.000 1.135 138 I CB 1.590 39.549 38.000 -0.068 0.000 1.288 138 I HN 0.733 nan 8.210 nan 0.000 0.448 139 D N 5.318 125.646 120.400 -0.120 0.000 2.772 139 D HA -0.181 4.457 4.640 -0.005 0.000 0.233 139 D C 1.085 177.316 176.300 -0.114 0.000 1.143 139 D CA 1.506 55.450 54.000 -0.095 0.000 0.700 139 D CB -0.919 39.845 40.800 -0.060 0.000 1.076 139 D HN 1.163 nan 8.370 nan 0.000 0.430 140 G N -1.956 106.739 108.800 -0.174 0.000 2.162 140 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.260 140 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.260 140 G C 0.252 175.024 174.900 -0.214 0.000 0.976 140 G CA 0.365 45.350 45.100 -0.192 0.000 0.655 140 G HN 0.654 nan 8.290 nan 0.000 0.533 141 V N -0.122 119.659 119.914 -0.222 0.000 2.531 141 V HA 0.593 4.710 4.120 -0.005 0.000 0.301 141 V C 0.107 176.101 176.094 -0.167 0.000 1.034 141 V CA -1.149 61.066 62.300 -0.142 0.000 0.865 141 V CB 1.341 33.142 31.823 -0.035 0.000 0.995 141 V HN 0.311 nan 8.190 nan 0.000 0.424 142 W N 4.795 126.097 121.300 0.005 0.000 2.303 142 W HA 0.414 5.072 4.660 -0.004 0.000 0.318 142 W C 0.535 177.120 176.519 0.109 0.000 1.362 142 W CA -0.081 57.287 57.345 0.039 0.000 1.234 142 W CB 0.584 30.026 29.460 -0.030 0.000 1.248 142 W HN 0.285 nan 8.180 nan 0.000 0.546 143 K N 3.573 124.214 120.400 0.401 0.000 2.385 143 K HA 0.344 4.661 4.320 -0.005 0.000 0.248 143 K C -1.195 175.655 176.600 0.417 0.000 0.955 143 K CA -1.404 55.087 56.287 0.339 0.000 0.816 143 K CB 1.951 34.564 32.500 0.187 0.000 1.250 143 K HN 0.317 nan 8.250 nan 0.000 0.434 144 F N 1.609 121.677 119.950 0.196 0.000 2.466 144 F HA 0.206 4.730 4.527 -0.005 0.000 0.363 144 F C 0.640 176.370 175.800 -0.117 0.000 1.109 144 F CA 0.037 58.029 58.000 -0.014 0.000 1.161 144 F CB 0.592 39.560 39.000 -0.053 0.000 1.117 144 F HN 0.652 nan 8.300 nan 0.000 0.539 145 A N 4.493 126.980 122.820 -0.555 0.000 2.430 145 A HA 0.680 4.997 4.320 -0.005 0.000 0.243 145 A C 0.682 177.919 177.584 -0.578 0.000 1.254 145 A CA 0.407 52.197 52.037 -0.412 0.000 0.914 145 A CB -0.691 18.200 19.000 -0.182 0.000 0.998 145 A HN 1.277 nan 8.150 nan 0.000 0.515 146 G N -0.877 107.282 108.800 -1.069 0.000 2.352 146 G HA2 0.505 4.462 3.960 -0.005 0.000 0.302 146 G HA3 0.505 4.462 3.960 -0.005 0.000 0.302 146 G C -1.272 173.277 174.900 -0.585 0.000 1.370 146 G CA -0.216 44.491 45.100 -0.655 0.000 0.918 146 G HN 1.301 nan 8.290 nan 0.000 0.610 147 L N -2.745 118.433 121.223 -0.075 0.000 2.622 147 L HA 0.973 5.310 4.340 -0.005 0.000 0.258 147 L C -1.115 175.909 176.870 0.257 0.000 0.996 147 L CA -1.188 53.648 54.840 -0.006 0.000 0.858 147 L CB 2.550 44.561 42.059 -0.079 0.000 1.449 147 L HN 0.750 nan 8.230 nan 0.000 0.411 148 K N 2.267 122.759 120.400 0.155 0.000 2.664 148 K HA 0.577 4.894 4.320 -0.005 0.000 0.234 148 K C -2.842 173.883 176.600 0.208 0.000 0.980 148 K CA -1.403 55.022 56.287 0.230 0.000 0.996 148 K CB 1.988 34.576 32.500 0.147 0.000 1.190 148 K HN 0.443 nan 8.250 nan 0.000 0.479 149 P HA 0.169 nan 4.420 nan 0.000 0.278 149 P C -1.246 176.175 177.300 0.202 0.000 1.238 149 P CA -0.302 62.944 63.100 0.243 0.000 0.794 149 P CB 0.828 32.678 31.700 0.250 0.000 0.955 150 D N 2.327 122.821 120.400 0.157 0.000 2.400 150 D HA 0.229 4.866 4.640 -0.005 0.000 0.272 150 D C -0.683 175.694 176.300 0.127 0.000 1.220 150 D CA -0.277 53.812 54.000 0.148 0.000 0.897 150 D CB -0.274 40.602 40.800 0.127 0.000 1.134 150 D HN 0.167 nan 8.370 nan 0.000 0.507 151 I N 3.740 124.392 120.570 0.137 0.000 2.406 151 I HA 0.126 4.294 4.170 -0.005 0.000 0.293 151 I C 1.487 177.691 176.117 0.144 0.000 1.101 151 I CA -0.358 60.998 61.300 0.093 0.000 1.334 151 I CB 0.811 38.872 38.000 0.101 0.000 1.421 151 I HN 0.110 nan 8.210 nan 0.000 0.513 152 R N 6.500 127.083 120.500 0.138 0.000 2.066 152 R HA 0.007 4.344 4.340 -0.005 0.000 0.232 152 R C -0.196 176.333 176.300 0.381 0.000 1.131 152 R CA 1.420 57.669 56.100 0.249 0.000 0.955 152 R CB 0.115 30.604 30.300 0.316 0.000 0.851 152 R HN 0.788 nan 8.270 nan 0.000 0.432 153 W N -2.712 118.669 121.300 0.136 0.000 3.057 153 W HA 0.632 5.291 4.660 -0.002 0.000 0.328 153 W C -0.975 175.682 176.519 0.230 0.000 1.232 153 W CA -1.149 56.285 57.345 0.150 0.000 1.187 153 W CB 0.312 29.819 29.460 0.078 0.000 1.417 153 W HN 0.045 nan 8.180 nan 0.000 0.569 154 G N 0.539 109.545 108.800 0.343 0.000 2.519 154 G HA2 0.509 4.466 3.960 -0.005 0.000 0.307 154 G HA3 0.509 4.466 3.960 -0.005 0.000 0.307 154 G C -1.802 173.285 174.900 0.312 0.000 1.266 154 G CA -0.755 44.429 45.100 0.141 0.000 0.970 154 G HN 0.572 nan 8.290 nan 0.000 0.481 155 E N 0.323 120.624 120.200 0.168 0.000 2.242 155 E HA 0.596 4.943 4.350 -0.005 0.000 0.275 155 E C -0.084 176.484 176.600 -0.053 0.000 1.002 155 E CA -0.427 56.002 56.400 0.048 0.000 0.841 155 E CB 0.797 30.497 29.700 -0.001 0.000 1.109 155 E HN 0.361 nan 8.360 nan 0.000 0.394 156 F N 1.045 121.016 119.950 0.034 0.000 2.183 156 F HA -0.343 4.182 4.527 -0.003 0.000 0.318 156 F C 0.386 176.196 175.800 0.016 0.000 0.287 156 F CA 1.220 59.198 58.000 -0.036 0.000 0.912 156 F CB -0.842 38.046 39.000 -0.186 0.000 4.135 156 F HN 0.593 nan 8.300 nan 0.000 0.137 157 D N 0.618 121.152 120.400 0.223 0.000 3.133 157 D HA 0.205 4.842 4.640 -0.005 0.000 0.288 157 D C 0.954 177.313 176.300 0.099 0.000 1.346 157 D CA -0.144 53.931 54.000 0.125 0.000 0.934 157 D CB -0.427 40.408 40.800 0.059 0.000 1.042 157 D HN 0.311 nan 8.370 nan 0.000 0.506 158 F N 1.591 121.555 119.950 0.024 0.000 2.161 158 F HA -0.172 4.352 4.527 -0.005 0.000 0.300 158 F C 1.399 177.206 175.800 0.012 0.000 1.089 158 F CA 1.397 59.386 58.000 -0.019 0.000 1.282 158 F CB 0.147 39.154 39.000 0.012 0.000 1.010 158 F HN -0.042 nan 8.300 nan 0.000 0.485 159 D N -0.347 120.020 120.400 -0.055 0.000 2.228 159 D HA -0.176 4.461 4.640 -0.005 0.000 0.203 159 D C 1.890 178.106 176.300 -0.141 0.000 0.988 159 D CA 1.257 55.202 54.000 -0.091 0.000 0.864 159 D CB 0.009 40.835 40.800 0.044 0.000 0.928 159 D HN 0.342 nan 8.370 nan 0.000 0.469 160 R N -0.145 120.269 120.500 -0.143 0.000 2.334 160 R HA 0.138 4.476 4.340 -0.005 0.000 0.212 160 R C 1.538 177.714 176.300 -0.208 0.000 0.897 160 R CA -0.108 55.916 56.100 -0.127 0.000 1.056 160 R CB 0.297 30.549 30.300 -0.079 0.000 1.046 160 R HN 0.224 nan 8.270 nan 0.000 0.513 161 I N 0.933 121.280 120.570 -0.371 0.000 2.151 161 I HA -0.222 3.946 4.170 -0.005 0.000 0.243 161 I C 0.987 176.719 176.117 -0.641 0.000 1.080 161 I CA 1.673 62.626 61.300 -0.578 0.000 1.339 161 I CB -0.487 36.988 38.000 -0.876 0.000 1.039 161 I HN -0.012 nan 8.210 nan 0.000 0.409 162 F N 0.783 120.619 119.950 -0.190 0.000 2.963 162 F HA 0.218 4.742 4.527 -0.005 0.000 0.321 162 F C 1.829 177.636 175.800 0.010 0.000 1.234 162 F CA -0.498 57.481 58.000 -0.035 0.000 1.296 162 F CB -0.406 38.626 39.000 0.054 0.000 0.981 162 F HN 0.036 nan 8.300 nan 0.000 0.507 163 E N 1.097 121.338 120.200 0.068 0.000 2.049 163 E HA -0.222 4.125 4.350 -0.005 0.000 0.198 163 E C 1.095 177.730 176.600 0.059 0.000 1.007 163 E CA 2.054 58.475 56.400 0.036 0.000 0.809 163 E CB 0.183 29.876 29.700 -0.011 0.000 0.749 163 E HN 0.367 nan 8.360 nan 0.000 0.450 164 D N -0.497 119.946 120.400 0.071 0.000 2.097 164 D HA -0.112 4.525 4.640 -0.005 0.000 0.195 164 D C 1.902 178.258 176.300 0.095 0.000 0.989 164 D CA 1.449 55.485 54.000 0.061 0.000 0.827 164 D CB -0.842 39.992 40.800 0.056 0.000 0.966 164 D HN 0.382 nan 8.370 nan 0.000 0.456 165 G N 0.658 109.583 108.800 0.208 0.000 2.440 165 G HA2 -0.319 3.639 3.960 -0.005 0.000 0.218 165 G HA3 -0.319 3.639 3.960 -0.005 0.000 0.218 165 G C 1.704 176.769 174.900 0.275 0.000 1.154 165 G CA 0.754 46.035 45.100 0.302 0.000 0.767 165 G HN 0.219 nan 8.290 nan 0.000 0.552 166 R N 0.411 121.029 120.500 0.197 0.000 2.081 166 R HA -0.060 4.277 4.340 -0.005 0.000 0.235 166 R C 2.502 178.798 176.300 -0.007 0.000 1.131 166 R CA 1.703 57.808 56.100 0.010 0.000 0.960 166 R CB -0.192 29.997 30.300 -0.186 0.000 0.856 166 R HN 0.495 nan 8.270 nan 0.000 0.436 167 E N -1.110 119.089 120.200 -0.002 0.000 2.046 167 E HA -0.116 4.231 4.350 -0.005 0.000 0.190 167 E C 1.902 178.471 176.600 -0.053 0.000 0.982 167 E CA 1.667 58.050 56.400 -0.029 0.000 0.800 167 E CB 0.020 29.701 29.700 -0.032 0.000 0.756 167 E HN 0.334 nan 8.360 nan 0.000 0.449 168 T N 0.596 115.087 114.554 -0.105 0.000 2.708 168 T HA -0.115 4.232 4.350 -0.005 0.000 0.266 168 T C 1.452 175.918 174.700 -0.390 0.000 1.037 168 T CA 1.258 63.172 62.100 -0.311 0.000 1.146 168 T CB -0.225 68.336 68.868 -0.511 0.000 0.865 168 T HN 0.080 nan 8.240 nan 0.000 0.435 169 F N 0.595 120.605 119.950 0.100 0.000 2.446 169 F HA 0.340 4.864 4.527 -0.005 0.000 0.292 169 F C 2.558 178.502 175.800 0.241 0.000 1.096 169 F CA 0.117 58.227 58.000 0.183 0.000 1.438 169 F CB -0.604 38.515 39.000 0.200 0.000 1.107 169 F HN 0.192 nan 8.300 nan 0.000 0.546 170 G N -1.152 107.826 108.800 0.297 0.000 2.813 170 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.209 170 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.209 170 G C 0.015 174.962 174.900 0.079 0.000 1.150 170 G CA 0.228 45.439 45.100 0.185 0.000 0.785 170 G HN 0.331 nan 8.290 nan 0.000 0.535 171 D N 0.246 120.679 120.400 0.056 0.000 2.812 171 D HA -0.104 4.533 4.640 -0.005 0.000 0.237 171 D C 0.210 176.504 176.300 -0.010 0.000 1.162 171 D CA 0.898 54.905 54.000 0.010 0.000 0.740 171 D CB -0.244 40.568 40.800 0.020 0.000 1.000 171 D HN 0.271 nan 8.370 nan 0.000 0.416 172 K N 0.000 120.387 120.400 -0.022 0.000 2.780 172 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 172 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 172 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543