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 1vcy_1_A DATA FIRST_RESID 5 DATA SEQUENCE NVFQPVDQLP EDLIPSSIQV LKFSGKYLKL EQNKAYFDWP EFKTAIDNYT DATA SEQUENCE GEDLSFDKYD QSTINQREQE VGSMVDKIAK FLRDAFSAVV DLSKLGAIIL DATA SEQUENCE NTFTNLEEES SSGFLQFSTN NVKKNSSWEY RVLFSVPFGX XAPSYFYSLV DATA SEQUENCE TTILITADIE EKTGWWGLTS STKKNFAVQI DALELVVKKG FKAPN 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.572 175.510 0.103 0.000 1.280 5 N CA 0.000 53.118 53.050 0.114 0.000 0.885 5 N CB 0.000 38.617 38.487 0.217 0.000 1.341 6 V N -1.737 118.219 119.914 0.070 0.000 3.129 6 V HA 0.431 4.549 4.120 -0.003 0.000 0.259 6 V C 0.233 176.221 176.094 -0.177 0.000 1.116 6 V CA 1.191 63.457 62.300 -0.057 0.000 1.127 6 V CB -0.462 31.310 31.823 -0.085 0.000 0.742 6 V HN 0.398 nan 8.190 nan 0.000 0.474 7 F N 0.716 120.688 119.950 0.036 0.000 2.547 7 F HA 0.527 5.053 4.527 -0.003 0.000 0.316 7 F C 0.012 175.746 175.800 -0.110 0.000 1.121 7 F CA -1.108 56.836 58.000 -0.094 0.000 0.911 7 F CB 2.026 40.890 39.000 -0.227 0.000 1.179 7 F HN -0.048 nan 8.300 nan 0.000 0.443 8 Q N 5.756 125.410 119.800 -0.244 0.000 2.281 8 Q HA 0.280 4.618 4.340 -0.003 0.000 0.267 8 Q C -2.492 173.315 176.000 -0.321 0.000 1.053 8 Q CA -1.663 53.794 55.803 -0.576 0.000 0.905 8 Q CB 0.908 28.855 28.738 -1.319 0.000 1.195 8 Q HN 0.201 nan 8.270 nan 0.000 0.398 9 P HA 0.126 nan 4.420 nan 0.000 0.274 9 P C -1.332 175.875 177.300 -0.155 0.000 1.231 9 P CA -0.313 62.706 63.100 -0.135 0.000 0.790 9 P CB 0.969 32.642 31.700 -0.046 0.000 0.951 10 V N 1.846 121.685 119.914 -0.124 0.000 2.848 10 V HA 0.244 4.362 4.120 -0.003 0.000 0.262 10 V C -1.409 174.728 176.094 0.072 0.000 1.061 10 V CA -0.575 61.704 62.300 -0.034 0.000 0.930 10 V CB 1.367 33.147 31.823 -0.073 0.000 1.058 10 V HN 0.707 nan 8.190 nan 0.000 0.491 11 D N 2.613 123.047 120.400 0.056 0.000 2.819 11 D HA 0.484 5.122 4.640 -0.003 0.000 0.232 11 D C -0.336 175.993 176.300 0.048 0.000 1.160 11 D CA -0.818 53.221 54.000 0.066 0.000 0.858 11 D CB 1.877 42.684 40.800 0.012 0.000 1.610 11 D HN 0.362 nan 8.370 nan 0.000 0.481 12 Q N 1.217 121.052 119.800 0.058 0.000 2.404 12 Q HA 0.333 4.671 4.340 -0.003 0.000 0.368 12 Q C -0.345 175.669 176.000 0.024 0.000 0.939 12 Q CA -0.328 55.499 55.803 0.040 0.000 1.099 12 Q CB 0.638 29.406 28.738 0.049 0.000 1.284 12 Q HN 0.377 nan 8.270 nan 0.000 0.421 13 L N 0.999 122.216 121.223 -0.010 0.000 2.357 13 L HA 0.463 4.801 4.340 -0.003 0.000 0.273 13 L C -1.972 174.869 176.870 -0.048 0.000 1.080 13 L CA -2.067 52.743 54.840 -0.050 0.000 0.803 13 L CB 0.366 42.327 42.059 -0.164 0.000 1.174 13 L HN 0.027 nan 8.230 nan 0.000 0.443 14 P HA 0.013 nan 4.420 nan 0.000 0.272 14 P C 0.425 177.696 177.300 -0.049 0.000 1.254 14 P CA -0.387 62.696 63.100 -0.029 0.000 0.795 14 P CB 0.610 32.301 31.700 -0.015 0.000 1.022 15 E N 0.864 121.043 120.200 -0.035 0.000 2.077 15 E HA -0.173 4.175 4.350 -0.003 0.000 0.193 15 E C 1.116 177.687 176.600 -0.049 0.000 0.989 15 E CA 1.392 57.769 56.400 -0.038 0.000 0.800 15 E CB -0.564 29.122 29.700 -0.023 0.000 0.746 15 E HN 0.561 nan 8.360 nan 0.000 0.452 16 D N -0.318 120.057 120.400 -0.043 0.000 2.390 16 D HA -0.124 4.514 4.640 -0.003 0.000 0.235 16 D C 1.547 177.808 176.300 -0.066 0.000 1.040 16 D CA 0.374 54.349 54.000 -0.042 0.000 0.923 16 D CB -0.305 40.480 40.800 -0.026 0.000 0.886 16 D HN 0.239 nan 8.370 nan 0.000 0.532 17 L N -0.636 120.516 121.223 -0.119 0.000 2.781 17 L HA 0.278 4.616 4.340 -0.003 0.000 0.245 17 L C 2.198 178.882 176.870 -0.310 0.000 1.118 17 L CA -0.161 54.538 54.840 -0.234 0.000 0.918 17 L CB 0.319 42.177 42.059 -0.335 0.000 1.246 17 L HN -0.108 nan 8.230 nan 0.000 0.526 18 I N 1.026 121.480 120.570 -0.193 0.000 2.264 18 I HA -0.191 3.977 4.170 -0.003 0.000 0.248 18 I C -0.494 175.569 176.117 -0.089 0.000 1.111 18 I CA 1.382 62.592 61.300 -0.150 0.000 1.382 18 I CB -1.232 36.718 38.000 -0.084 0.000 1.060 18 I HN 0.204 nan 8.210 nan 0.000 0.418 19 P HA -0.108 nan 4.420 nan 0.000 0.214 19 P C 1.807 179.133 177.300 0.043 0.000 1.163 19 P CA 1.512 64.609 63.100 -0.005 0.000 0.883 19 P CB 0.037 31.733 31.700 -0.006 0.000 0.788 20 S N -0.159 115.579 115.700 0.063 0.000 2.383 20 S HA -0.162 4.306 4.470 -0.003 0.000 0.229 20 S C 2.103 176.916 174.600 0.355 0.000 1.030 20 S CA 1.765 60.113 58.200 0.245 0.000 1.002 20 S CB -1.192 62.225 63.200 0.362 0.000 0.829 20 S HN 0.330 nan 8.310 nan 0.000 0.467 21 S N 1.923 117.688 115.700 0.109 0.000 2.383 21 S HA -0.005 4.463 4.470 -0.003 0.000 0.227 21 S C 1.788 176.486 174.600 0.163 0.000 1.026 21 S CA 0.618 58.908 58.200 0.151 0.000 0.981 21 S CB -0.523 62.599 63.200 -0.128 0.000 0.818 21 S HN 0.330 nan 8.310 nan 0.000 0.472 22 I N 1.984 122.614 120.570 0.101 0.000 2.226 22 I HA -0.104 4.064 4.170 -0.003 0.000 0.245 22 I C 2.790 178.999 176.117 0.154 0.000 1.100 22 I CA 1.226 62.583 61.300 0.096 0.000 1.374 22 I CB -1.431 36.604 38.000 0.058 0.000 1.057 22 I HN 0.384 nan 8.210 nan 0.000 0.413 23 Q N 0.337 120.252 119.800 0.191 0.000 2.181 23 Q HA -0.120 4.218 4.340 -0.003 0.000 0.205 23 Q C 2.476 178.738 176.000 0.437 0.000 0.980 23 Q CA 1.110 57.045 55.803 0.221 0.000 0.862 23 Q CB -0.427 28.376 28.738 0.108 0.000 0.905 23 Q HN 0.388 nan 8.270 nan 0.000 0.429 24 V N 0.831 121.034 119.914 0.482 0.000 2.453 24 V HA -0.199 3.919 4.120 -0.003 0.000 0.247 24 V C 2.214 178.485 176.094 0.296 0.000 1.048 24 V CA 1.093 63.665 62.300 0.454 0.000 1.049 24 V CB -0.488 31.499 31.823 0.274 0.000 0.672 24 V HN 0.231 nan 8.190 nan 0.000 0.457 25 L N 0.392 121.725 121.223 0.183 0.000 2.141 25 L HA -0.108 4.230 4.340 -0.003 0.000 0.209 25 L C 2.292 179.261 176.870 0.164 0.000 1.094 25 L CA 1.967 56.864 54.840 0.095 0.000 0.763 25 L CB -0.745 41.359 42.059 0.076 0.000 0.908 25 L HN 0.235 nan 8.230 nan 0.000 0.437 26 K N -1.438 119.089 120.400 0.212 0.000 2.062 26 K HA -0.200 4.118 4.320 -0.003 0.000 0.205 26 K C 2.155 178.935 176.600 0.300 0.000 1.051 26 K CA 1.382 57.793 56.287 0.207 0.000 0.941 26 K CB -0.358 32.245 32.500 0.171 0.000 0.719 26 K HN 0.281 nan 8.250 nan 0.000 0.440 27 F N 2.010 122.093 119.950 0.222 0.000 2.026 27 F HA -0.218 4.308 4.527 -0.002 0.000 0.296 27 F C 2.199 178.219 175.800 0.366 0.000 1.133 27 F CA 1.965 60.157 58.000 0.321 0.000 1.188 27 F CB -0.893 38.362 39.000 0.425 0.000 0.968 27 F HN -0.006 nan 8.300 nan 0.000 0.476 28 S N 0.484 116.273 115.700 0.148 0.000 2.372 28 S HA -0.218 4.251 4.470 -0.003 0.000 0.227 28 S C 2.376 177.080 174.600 0.173 0.000 1.044 28 S CA 1.411 59.522 58.200 -0.147 0.000 1.050 28 S CB -1.562 61.371 63.200 -0.446 0.000 0.901 28 S HN 0.653 nan 8.310 nan 0.000 0.447 29 G N 1.835 110.759 108.800 0.208 0.000 2.503 29 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.221 29 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.221 29 G C 1.298 176.253 174.900 0.091 0.000 1.131 29 G CA 0.984 46.202 45.100 0.196 0.000 0.756 29 G HN 0.491 nan 8.290 nan 0.000 0.572 30 K N -0.735 119.678 120.400 0.022 0.000 2.360 30 K HA -0.063 4.255 4.320 -0.003 0.000 0.201 30 K C 1.220 177.535 176.600 -0.475 0.000 1.046 30 K CA 0.725 56.887 56.287 -0.209 0.000 0.945 30 K CB -0.134 32.208 32.500 -0.264 0.000 0.750 30 K HN 0.524 nan 8.250 nan 0.000 0.464 31 Y N 0.316 120.573 120.300 -0.072 0.000 2.493 31 Y HA 0.115 4.663 4.550 -0.004 0.000 0.275 31 Y C 0.267 175.990 175.900 -0.296 0.000 1.183 31 Y CA -0.822 57.140 58.100 -0.231 0.000 1.258 31 Y CB 0.172 38.385 38.460 -0.411 0.000 1.108 31 Y HN -0.020 nan 8.280 nan 0.000 0.521 32 L N 1.549 122.761 121.223 -0.018 0.000 2.380 32 L HA 0.252 4.590 4.340 -0.003 0.000 0.273 32 L C -0.100 176.734 176.870 -0.060 0.000 1.138 32 L CA -0.290 54.555 54.840 0.008 0.000 0.832 32 L CB 0.673 42.736 42.059 0.007 0.000 1.124 32 L HN -0.005 nan 8.230 nan 0.000 0.454 33 K N 5.239 125.615 120.400 -0.040 0.000 2.425 33 K HA 0.389 4.707 4.320 -0.003 0.000 0.259 33 K C -1.562 175.030 176.600 -0.013 0.000 0.978 33 K CA -0.826 55.444 56.287 -0.027 0.000 0.883 33 K CB 1.066 33.561 32.500 -0.008 0.000 1.110 33 K HN 0.628 nan 8.250 nan 0.000 0.436 34 L N 3.976 125.180 121.223 -0.032 0.000 2.264 34 L HA 0.449 4.787 4.340 -0.003 0.000 0.289 34 L C -0.990 175.870 176.870 -0.017 0.000 1.044 34 L CA 0.468 55.285 54.840 -0.038 0.000 0.807 34 L CB 0.916 42.944 42.059 -0.050 0.000 1.192 34 L HN 0.818 nan 8.230 nan 0.000 0.425 35 E N 3.214 123.411 120.200 -0.005 0.000 2.400 35 E HA 0.254 4.602 4.350 -0.003 0.000 0.285 35 E C -1.014 175.593 176.600 0.012 0.000 1.005 35 E CA -0.370 56.033 56.400 0.007 0.000 0.816 35 E CB 1.051 30.763 29.700 0.020 0.000 1.220 35 E HN 0.617 nan 8.360 nan 0.000 0.426 36 Q N 2.277 122.080 119.800 0.004 0.000 2.481 36 Q HA -0.315 4.023 4.340 -0.003 0.000 0.272 36 Q C -0.181 175.814 176.000 -0.008 0.000 1.157 36 Q CA 1.140 56.945 55.803 0.003 0.000 0.935 36 Q CB -1.918 26.830 28.738 0.016 0.000 1.338 36 Q HN 0.887 nan 8.270 nan 0.000 0.494 37 N N -2.046 116.641 118.700 -0.021 0.000 2.936 37 N HA -0.217 4.521 4.740 -0.003 0.000 0.236 37 N C -0.670 174.800 175.510 -0.067 0.000 0.930 37 N CA 1.484 54.511 53.050 -0.037 0.000 0.966 37 N CB -0.405 38.065 38.487 -0.028 0.000 1.090 37 N HN 0.342 nan 8.380 nan 0.000 0.592 38 K N 0.551 120.908 120.400 -0.071 0.000 2.208 38 K HA 0.791 5.109 4.320 -0.003 0.000 0.247 38 K C -0.662 175.803 176.600 -0.225 0.000 0.953 38 K CA -0.437 55.748 56.287 -0.171 0.000 0.837 38 K CB 2.022 34.467 32.500 -0.093 0.000 1.131 38 K HN 0.117 nan 8.250 nan 0.000 0.431 39 A N 2.320 124.883 122.820 -0.428 0.000 2.330 39 A HA 0.646 4.964 4.320 -0.003 0.000 0.313 39 A C -1.682 175.569 177.584 -0.555 0.000 1.124 39 A CA -0.518 51.321 52.037 -0.330 0.000 0.774 39 A CB 0.372 19.240 19.000 -0.221 0.000 1.198 39 A HN 0.616 nan 8.150 nan 0.000 0.465 40 Y N 0.122 120.413 120.300 -0.015 0.000 2.553 40 Y HA 0.473 5.022 4.550 -0.002 0.000 0.347 40 Y C -0.363 175.552 175.900 0.025 0.000 1.019 40 Y CA -1.099 57.012 58.100 0.020 0.000 1.032 40 Y CB 1.843 40.324 38.460 0.035 0.000 1.284 40 Y HN 0.722 nan 8.280 nan 0.000 0.466 41 F N 2.764 122.728 119.950 0.023 0.000 2.495 41 F HA 0.109 4.634 4.527 -0.004 0.000 0.365 41 F C 0.625 176.367 175.800 -0.096 0.000 1.090 41 F CA -0.070 57.827 58.000 -0.172 0.000 1.235 41 F CB 0.534 39.293 39.000 -0.401 0.000 1.119 41 F HN 0.456 nan 8.300 nan 0.000 0.562 42 D N 6.455 126.420 120.400 -0.725 0.000 2.522 42 D HA 0.003 4.641 4.640 -0.003 0.000 0.218 42 D C 0.612 176.590 176.300 -0.537 0.000 1.149 42 D CA -0.006 53.742 54.000 -0.420 0.000 0.981 42 D CB -0.061 40.609 40.800 -0.218 0.000 1.041 42 D HN 0.666 nan 8.370 nan 0.000 0.518 43 W N 2.398 123.551 121.300 -0.245 0.000 2.317 43 W HA -0.155 4.503 4.660 -0.004 0.000 0.318 43 W C -0.621 175.853 176.519 -0.075 0.000 1.227 43 W CA 0.832 58.146 57.345 -0.051 0.000 1.269 43 W CB -1.163 28.377 29.460 0.133 0.000 1.155 43 W HN 0.451 nan 8.180 nan 0.000 0.484 44 P HA -0.232 nan 4.420 nan 0.000 0.214 44 P C 1.343 178.643 177.300 -0.001 0.000 1.163 44 P CA 2.128 65.263 63.100 0.058 0.000 0.889 44 P CB -0.139 31.590 31.700 0.048 0.000 0.790 45 E N -1.365 118.837 120.200 0.004 0.000 2.051 45 E HA -0.193 4.155 4.350 -0.003 0.000 0.192 45 E C 1.952 178.455 176.600 -0.161 0.000 0.991 45 E CA 1.055 57.465 56.400 0.018 0.000 0.799 45 E CB -1.102 28.695 29.700 0.162 0.000 0.748 45 E HN 0.242 nan 8.360 nan 0.000 0.449 46 F N 2.306 121.965 119.950 -0.485 0.000 2.095 46 F HA -0.190 4.335 4.527 -0.004 0.000 0.298 46 F C 2.087 177.634 175.800 -0.421 0.000 1.104 46 F CA 1.558 59.075 58.000 -0.806 0.000 1.232 46 F CB -0.138 38.484 39.000 -0.631 0.000 0.987 46 F HN -0.113 nan 8.300 nan 0.000 0.475 47 K N -0.726 119.506 120.400 -0.279 0.000 2.063 47 K HA -0.157 4.161 4.320 -0.003 0.000 0.208 47 K C 2.010 178.403 176.600 -0.345 0.000 1.048 47 K CA 1.963 58.034 56.287 -0.360 0.000 0.928 47 K CB -0.624 31.728 32.500 -0.246 0.000 0.713 47 K HN 0.250 nan 8.250 nan 0.000 0.442 48 T N 1.024 115.437 114.554 -0.235 0.000 2.708 48 T HA -0.153 4.195 4.350 -0.003 0.000 0.266 48 T C 1.998 176.615 174.700 -0.138 0.000 1.037 48 T CA 1.411 63.421 62.100 -0.149 0.000 1.146 48 T CB -0.285 68.542 68.868 -0.068 0.000 0.865 48 T HN 0.349 nan 8.240 nan 0.000 0.435 49 A N 1.581 124.274 122.820 -0.212 0.000 1.908 49 A HA -0.089 4.230 4.320 -0.003 0.000 0.218 49 A C 2.212 179.783 177.584 -0.022 0.000 1.181 49 A CA 1.237 53.219 52.037 -0.092 0.000 0.627 49 A CB -0.674 18.105 19.000 -0.368 0.000 0.818 49 A HN 0.397 nan 8.150 nan 0.000 0.445 50 I N 0.445 120.846 120.570 -0.282 0.000 2.202 50 I HA -0.183 3.985 4.170 -0.003 0.000 0.242 50 I C 1.833 177.901 176.117 -0.082 0.000 1.091 50 I CA 1.623 62.795 61.300 -0.213 0.000 1.368 50 I CB -1.614 36.099 38.000 -0.478 0.000 1.058 50 I HN 0.272 nan 8.210 nan 0.000 0.410 51 D N 0.987 121.289 120.400 -0.163 0.000 2.117 51 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 51 D C 1.685 177.982 176.300 -0.005 0.000 0.987 51 D CA 1.145 55.080 54.000 -0.109 0.000 0.829 51 D CB -0.475 40.239 40.800 -0.144 0.000 0.961 51 D HN 0.271 nan 8.370 nan 0.000 0.460 52 N N -0.671 118.041 118.700 0.021 0.000 2.521 52 N HA -0.051 4.687 4.740 -0.003 0.000 0.188 52 N C -0.093 175.482 175.510 0.109 0.000 1.146 52 N CA -0.024 53.059 53.050 0.056 0.000 0.893 52 N CB -0.164 38.359 38.487 0.059 0.000 0.975 52 N HN 0.241 nan 8.380 nan 0.000 0.451 53 Y N 1.486 121.803 120.300 0.029 0.000 2.346 53 Y HA 0.250 4.798 4.550 -0.003 0.000 0.330 53 Y C 0.127 176.049 175.900 0.036 0.000 1.178 53 Y CA -0.466 57.665 58.100 0.051 0.000 1.331 53 Y CB 0.670 39.167 38.460 0.062 0.000 1.253 53 Y HN -0.027 nan 8.280 nan 0.000 0.529 54 T N 2.990 117.066 114.554 -0.797 0.000 3.187 54 T HA 0.731 5.079 4.350 -0.003 0.000 0.328 54 T C -0.306 173.967 174.700 -0.711 0.000 0.951 54 T CA -0.152 61.620 62.100 -0.547 0.000 1.049 54 T CB 0.517 69.237 68.868 -0.247 0.000 1.015 54 T HN 1.019 nan 8.240 nan 0.000 0.461 55 G N 1.497 109.962 108.800 -0.558 0.000 2.772 55 G HA2 0.617 4.575 3.960 -0.003 0.000 0.284 55 G HA3 0.617 4.575 3.960 -0.003 0.000 0.284 55 G C -0.717 174.197 174.900 0.024 0.000 1.217 55 G CA -0.827 44.136 45.100 -0.229 0.000 0.831 55 G HN 0.446 nan 8.290 nan 0.000 0.523 56 E N -0.730 119.553 120.200 0.137 0.000 2.633 56 E HA 0.114 4.462 4.350 -0.003 0.000 0.222 56 E C 0.422 177.136 176.600 0.191 0.000 0.899 56 E CA 0.281 56.765 56.400 0.139 0.000 1.292 56 E CB 1.101 30.855 29.700 0.090 0.000 1.257 56 E HN 0.417 nan 8.360 nan 0.000 0.626 57 D N 0.659 121.219 120.400 0.266 0.000 2.305 57 D HA 0.040 4.678 4.640 -0.003 0.000 0.206 57 D C 0.132 176.502 176.300 0.116 0.000 0.974 57 D CA 0.394 54.552 54.000 0.263 0.000 0.871 57 D CB 0.608 41.677 40.800 0.448 0.000 0.947 57 D HN -0.027 nan 8.370 nan 0.000 0.516 58 L N -0.288 121.015 121.223 0.132 0.000 2.381 58 L HA 0.648 4.986 4.340 -0.003 0.000 0.268 58 L C -1.245 175.647 176.870 0.038 0.000 0.997 58 L CA -0.652 54.068 54.840 -0.200 0.000 0.818 58 L CB 2.348 43.932 42.059 -0.790 0.000 1.310 58 L HN -0.157 nan 8.230 nan 0.000 0.416 59 S N 3.293 118.982 115.700 -0.019 0.000 2.546 59 S HA 0.547 5.015 4.470 -0.003 0.000 0.272 59 S C -1.308 173.365 174.600 0.122 0.000 1.140 59 S CA -0.543 57.710 58.200 0.088 0.000 0.920 59 S CB 0.664 63.901 63.200 0.061 0.000 1.083 59 S HN 0.497 nan 8.310 nan 0.000 0.476 60 F N 4.395 124.364 119.950 0.032 0.000 2.412 60 F HA 0.434 4.959 4.527 -0.003 0.000 0.348 60 F C 0.993 176.842 175.800 0.081 0.000 1.102 60 F CA -0.318 57.710 58.000 0.046 0.000 1.196 60 F CB 1.085 40.108 39.000 0.038 0.000 1.144 60 F HN 0.831 nan 8.300 nan 0.000 0.541 61 D N 3.433 123.440 120.400 -0.655 0.000 2.856 61 D HA 0.087 4.726 4.640 -0.003 0.000 0.283 61 D C -0.570 175.222 176.300 -0.847 0.000 1.051 61 D CA 0.657 54.347 54.000 -0.515 0.000 0.965 61 D CB 0.448 41.186 40.800 -0.104 0.000 1.201 61 D HN 0.655 nan 8.370 nan 0.000 0.474 62 K N -1.187 118.698 120.400 -0.858 0.000 2.639 62 K HA 0.225 4.543 4.320 -0.003 0.000 0.279 62 K C -2.141 174.604 176.600 0.241 0.000 0.976 62 K CA -0.972 55.085 56.287 -0.384 0.000 0.861 62 K CB 0.934 33.362 32.500 -0.120 0.000 1.436 62 K HN -0.013 nan 8.250 nan 0.000 0.400 63 Y N 1.441 121.954 120.300 0.355 0.000 2.373 63 Y HA 0.525 5.073 4.550 -0.004 0.000 0.336 63 Y C -1.762 174.308 175.900 0.282 0.000 0.979 63 Y CA -0.363 57.982 58.100 0.409 0.000 1.080 63 Y CB 2.290 40.992 38.460 0.404 0.000 1.190 63 Y HN 0.810 nan 8.280 nan 0.000 0.446 64 D N 3.594 123.781 120.400 -0.354 0.000 2.433 64 D HA 0.421 5.059 4.640 -0.003 0.000 0.236 64 D C -1.508 174.471 176.300 -0.534 0.000 1.026 64 D CA -0.435 53.368 54.000 -0.328 0.000 0.884 64 D CB 1.963 42.682 40.800 -0.135 0.000 1.384 64 D HN 0.637 nan 8.370 nan 0.000 0.477 65 Q N 0.540 120.218 119.800 -0.204 0.000 2.340 65 Q HA 0.615 4.953 4.340 -0.003 0.000 0.276 65 Q C -1.929 174.026 176.000 -0.075 0.000 1.048 65 Q CA -0.694 55.014 55.803 -0.158 0.000 0.832 65 Q CB 1.844 30.485 28.738 -0.162 0.000 1.373 65 Q HN 0.326 nan 8.270 nan 0.000 0.409 66 S N 1.922 117.470 115.700 -0.254 0.000 2.720 66 S HA 0.554 5.022 4.470 -0.003 0.000 0.278 66 S C -1.589 172.859 174.600 -0.253 0.000 1.172 66 S CA -0.269 57.717 58.200 -0.356 0.000 1.019 66 S CB 1.713 64.371 63.200 -0.903 0.000 1.049 66 S HN 0.553 nan 8.310 nan 0.000 0.483 67 T N 5.953 120.426 114.554 -0.137 0.000 2.791 67 T HA 0.548 4.896 4.350 -0.003 0.000 0.288 67 T C -0.458 174.204 174.700 -0.062 0.000 0.999 67 T CA -0.330 61.724 62.100 -0.077 0.000 0.952 67 T CB 0.454 69.303 68.868 -0.033 0.000 0.938 67 T HN 0.588 nan 8.240 nan 0.000 0.444 68 I N 3.199 123.739 120.570 -0.050 0.000 2.474 68 I HA 0.367 4.535 4.170 -0.003 0.000 0.294 68 I C 0.645 176.764 176.117 0.003 0.000 1.005 68 I CA -0.899 60.384 61.300 -0.029 0.000 1.113 68 I CB 1.891 39.870 38.000 -0.036 0.000 1.289 68 I HN 0.558 nan 8.210 nan 0.000 0.436 69 N N 3.287 121.991 118.700 0.006 0.000 2.354 69 N HA 0.061 4.799 4.740 -0.003 0.000 0.246 69 N C -0.305 175.222 175.510 0.028 0.000 1.285 69 N CA -0.704 52.355 53.050 0.016 0.000 0.925 69 N CB 0.634 39.126 38.487 0.009 0.000 1.174 69 N HN 0.472 nan 8.380 nan 0.000 0.478 70 Q N 1.757 121.574 119.800 0.029 0.000 2.368 70 Q HA -0.089 4.249 4.340 -0.003 0.000 0.331 70 Q C -0.630 175.385 176.000 0.027 0.000 1.086 70 Q CA 1.368 57.189 55.803 0.030 0.000 1.031 70 Q CB 0.274 29.016 28.738 0.006 0.000 1.125 70 Q HN 0.477 nan 8.270 nan 0.000 0.389 71 R N 2.214 122.740 120.500 0.044 0.000 2.531 71 R HA 0.122 4.460 4.340 -0.003 0.000 0.293 71 R C -0.990 175.338 176.300 0.047 0.000 1.124 71 R CA -0.759 55.365 56.100 0.040 0.000 0.945 71 R CB 1.293 31.623 30.300 0.050 0.000 1.195 71 R HN 0.415 nan 8.270 nan 0.000 0.433 72 E N 3.946 124.152 120.200 0.009 0.000 2.383 72 E HA -0.066 4.282 4.350 -0.003 0.000 0.257 72 E C -0.701 175.924 176.600 0.043 0.000 1.079 72 E CA 0.881 57.276 56.400 -0.008 0.000 0.934 72 E CB 0.420 30.105 29.700 -0.025 0.000 0.978 72 E HN 0.486 nan 8.360 nan 0.000 0.462 73 Q N 2.200 122.062 119.800 0.103 0.000 2.685 73 Q HA 0.436 4.774 4.340 -0.003 0.000 0.301 73 Q C -0.821 175.301 176.000 0.203 0.000 0.924 73 Q CA -1.102 54.781 55.803 0.134 0.000 0.755 73 Q CB 0.910 29.726 28.738 0.131 0.000 1.470 73 Q HN 0.307 nan 8.270 nan 0.000 0.434 74 E N 0.127 120.404 120.200 0.128 0.000 2.283 74 E HA 0.219 4.567 4.350 -0.003 0.000 0.267 74 E C 0.613 177.245 176.600 0.053 0.000 1.045 74 E CA -0.496 55.975 56.400 0.118 0.000 0.884 74 E CB 1.798 31.534 29.700 0.060 0.000 1.106 74 E HN 0.400 nan 8.360 nan 0.000 0.408 75 V N 1.904 121.824 119.914 0.010 0.000 2.295 75 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 75 V C 2.080 178.110 176.094 -0.107 0.000 1.049 75 V CA 2.499 64.700 62.300 -0.165 0.000 1.024 75 V CB -0.874 30.891 31.823 -0.097 0.000 0.648 75 V HN 0.986 nan 8.190 nan 0.000 0.447 76 G N -1.095 107.688 108.800 -0.029 0.000 2.440 76 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.218 76 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.218 76 G C 1.934 176.827 174.900 -0.012 0.000 1.154 76 G CA 1.375 46.470 45.100 -0.009 0.000 0.767 76 G HN 0.508 nan 8.290 nan 0.000 0.552 77 S N -0.355 115.340 115.700 -0.009 0.000 2.368 77 S HA -0.116 4.352 4.470 -0.003 0.000 0.225 77 S C 2.316 176.905 174.600 -0.018 0.000 1.030 77 S CA 1.750 59.949 58.200 -0.001 0.000 0.999 77 S CB -0.302 62.907 63.200 0.014 0.000 0.844 77 S HN 0.444 nan 8.310 nan 0.000 0.459 78 M N 0.824 120.388 119.600 -0.060 0.000 2.062 78 M HA -0.070 4.408 4.480 -0.003 0.000 0.259 78 M C 1.967 178.221 176.300 -0.077 0.000 1.076 78 M CA 1.967 57.205 55.300 -0.102 0.000 1.122 78 M CB -0.497 31.948 32.600 -0.258 0.000 1.312 78 M HN 0.251 nan 8.290 nan 0.000 0.412 79 V N 1.188 121.049 119.914 -0.089 0.000 2.370 79 V HA -0.333 3.785 4.120 -0.003 0.000 0.252 79 V C 1.858 177.974 176.094 0.037 0.000 1.068 79 V CA 2.320 64.614 62.300 -0.010 0.000 1.061 79 V CB -1.123 30.712 31.823 0.021 0.000 0.656 79 V HN 0.543 nan 8.190 nan 0.000 0.455 80 D N -0.064 120.349 120.400 0.022 0.000 2.084 80 D HA -0.141 4.497 4.640 -0.003 0.000 0.194 80 D C 2.289 178.618 176.300 0.048 0.000 0.990 80 D CA 1.287 55.308 54.000 0.035 0.000 0.826 80 D CB -0.183 40.630 40.800 0.022 0.000 0.971 80 D HN 0.437 nan 8.370 nan 0.000 0.453 81 K N 0.058 120.481 120.400 0.038 0.000 2.063 81 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 81 K C 2.276 178.937 176.600 0.102 0.000 1.048 81 K CA 0.889 57.209 56.287 0.055 0.000 0.928 81 K CB -0.142 32.374 32.500 0.026 0.000 0.713 81 K HN 0.228 nan 8.250 nan 0.000 0.442 82 I N 1.140 121.762 120.570 0.087 0.000 2.163 82 I HA -0.297 3.871 4.170 -0.003 0.000 0.243 82 I C 2.588 178.832 176.117 0.212 0.000 1.085 82 I CA 1.234 62.621 61.300 0.146 0.000 1.347 82 I CB -0.492 37.582 38.000 0.124 0.000 1.044 82 I HN 0.179 nan 8.210 nan 0.000 0.408 83 A N 0.760 123.669 122.820 0.148 0.000 1.902 83 A HA -0.260 4.058 4.320 -0.003 0.000 0.217 83 A C 2.387 180.026 177.584 0.091 0.000 1.181 83 A CA 1.959 54.067 52.037 0.118 0.000 0.623 83 A CB -0.523 18.526 19.000 0.081 0.000 0.818 83 A HN 0.369 nan 8.150 nan 0.000 0.443 84 K N -1.499 118.955 120.400 0.090 0.000 2.097 84 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 84 K C 1.760 178.401 176.600 0.067 0.000 1.049 84 K CA 1.586 57.908 56.287 0.058 0.000 0.933 84 K CB -0.345 32.187 32.500 0.054 0.000 0.717 84 K HN 0.392 nan 8.250 nan 0.000 0.442 85 F N 1.544 121.493 119.950 -0.001 0.000 2.102 85 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 85 F C 1.551 177.353 175.800 0.004 0.000 1.105 85 F CA 1.420 59.415 58.000 -0.009 0.000 1.239 85 F CB -0.179 38.828 39.000 0.012 0.000 0.991 85 F HN -0.038 nan 8.300 nan 0.000 0.474 86 L N 0.012 121.278 121.223 0.073 0.000 1.976 86 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 86 L C 2.774 179.615 176.870 -0.049 0.000 1.071 86 L CA 1.793 56.671 54.840 0.064 0.000 0.746 86 L CB -0.880 41.276 42.059 0.162 0.000 0.890 86 L HN 0.066 nan 8.230 nan 0.000 0.432 87 R N 0.299 120.758 120.500 -0.068 0.000 2.103 87 R HA -0.214 4.124 4.340 -0.003 0.000 0.242 87 R C 1.772 177.975 176.300 -0.161 0.000 1.142 87 R CA 2.197 58.233 56.100 -0.106 0.000 0.960 87 R CB -0.261 29.990 30.300 -0.082 0.000 0.858 87 R HN 0.405 nan 8.270 nan 0.000 0.439 88 D N -0.403 119.876 120.400 -0.202 0.000 2.224 88 D HA -0.064 4.574 4.640 -0.003 0.000 0.205 88 D C 1.501 177.572 176.300 -0.381 0.000 0.965 88 D CA 1.247 55.101 54.000 -0.244 0.000 0.852 88 D CB 0.040 40.717 40.800 -0.205 0.000 0.947 88 D HN 0.406 nan 8.370 nan 0.000 0.494 89 A N -0.249 122.219 122.820 -0.587 0.000 1.984 89 A HA 0.121 4.440 4.320 -0.003 0.000 0.214 89 A C 0.409 177.359 177.584 -1.056 0.000 1.173 89 A CA 0.333 51.807 52.037 -0.938 0.000 0.673 89 A CB 0.049 18.189 19.000 -1.433 0.000 0.830 89 A HN 0.045 nan 8.150 nan 0.000 0.453 90 F N -1.016 118.746 119.950 -0.313 0.000 2.507 90 F HA 0.421 4.946 4.527 -0.004 0.000 0.325 90 F C 1.350 176.941 175.800 -0.348 0.000 1.116 90 F CA -0.593 57.214 58.000 -0.322 0.000 0.930 90 F CB 1.883 40.702 39.000 -0.302 0.000 1.146 90 F HN -0.092 nan 8.300 nan 0.000 0.447 91 S N 1.587 117.137 115.700 -0.249 0.000 2.399 91 S HA -0.174 4.294 4.470 -0.003 0.000 0.231 91 S C 2.107 176.474 174.600 -0.389 0.000 1.022 91 S CA 1.264 59.272 58.200 -0.320 0.000 0.983 91 S CB -0.237 62.751 63.200 -0.353 0.000 0.803 91 S HN 0.737 nan 8.310 nan 0.000 0.480 92 A N 0.627 123.088 122.820 -0.599 0.000 2.259 92 A HA 0.143 4.461 4.320 -0.003 0.000 0.212 92 A C 0.640 178.088 177.584 -0.227 0.000 1.178 92 A CA 0.597 52.382 52.037 -0.419 0.000 0.734 92 A CB -0.147 18.600 19.000 -0.422 0.000 0.774 92 A HN 0.277 nan 8.150 nan 0.000 0.481 93 V N 0.928 120.713 119.914 -0.214 0.000 2.383 93 V HA 0.133 4.251 4.120 -0.003 0.000 0.264 93 V C 1.127 177.127 176.094 -0.157 0.000 1.001 93 V CA 0.036 62.206 62.300 -0.218 0.000 0.828 93 V CB 0.705 32.384 31.823 -0.240 0.000 1.069 93 V HN 0.333 nan 8.190 nan 0.000 0.451 94 V N -0.667 119.170 119.914 -0.129 0.000 2.379 94 V HA 0.104 4.222 4.120 -0.003 0.000 0.243 94 V C 0.993 177.037 176.094 -0.084 0.000 1.035 94 V CA 1.054 63.297 62.300 -0.096 0.000 1.035 94 V CB -0.106 31.674 31.823 -0.072 0.000 0.673 94 V HN 0.674 nan 8.190 nan 0.000 0.457 95 D N -0.020 120.329 120.400 -0.084 0.000 2.341 95 D HA 0.117 4.755 4.640 -0.003 0.000 0.245 95 D C 0.431 176.686 176.300 -0.075 0.000 1.106 95 D CA -0.170 53.791 54.000 -0.066 0.000 0.905 95 D CB 1.803 42.571 40.800 -0.054 0.000 1.202 95 D HN 0.213 nan 8.370 nan 0.000 0.426 96 L N 3.194 124.388 121.223 -0.048 0.000 2.445 96 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 96 L C 2.267 179.128 176.870 -0.014 0.000 1.053 96 L CA 0.779 55.597 54.840 -0.035 0.000 0.841 96 L CB -1.116 40.930 42.059 -0.023 0.000 1.074 96 L HN 0.555 nan 8.230 nan 0.000 0.479 97 S N 0.766 116.461 115.700 -0.009 0.000 2.354 97 S HA -0.265 4.203 4.470 -0.003 0.000 0.219 97 S C 1.864 176.473 174.600 0.015 0.000 1.035 97 S CA 1.475 59.678 58.200 0.006 0.000 1.037 97 S CB -0.630 62.572 63.200 0.004 0.000 0.956 97 S HN 0.399 nan 8.310 nan 0.000 0.428 98 K N 0.850 121.255 120.400 0.008 0.000 2.089 98 K HA -0.106 4.212 4.320 -0.003 0.000 0.210 98 K C 2.124 178.754 176.600 0.051 0.000 1.048 98 K CA 1.416 57.718 56.287 0.026 0.000 0.926 98 K CB -0.581 31.928 32.500 0.015 0.000 0.714 98 K HN 0.292 nan 8.250 nan 0.000 0.448 99 L N 0.882 122.115 121.223 0.017 0.000 1.937 99 L HA -0.078 4.260 4.340 -0.003 0.000 0.213 99 L C 2.318 179.255 176.870 0.112 0.000 1.077 99 L CA 2.323 57.192 54.840 0.048 0.000 0.758 99 L CB -1.364 40.666 42.059 -0.049 0.000 0.888 99 L HN 0.237 nan 8.230 nan 0.000 0.433 100 G N -1.076 107.772 108.800 0.080 0.000 2.550 100 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.222 100 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.222 100 G C 1.545 176.500 174.900 0.091 0.000 1.113 100 G CA 1.362 46.516 45.100 0.090 0.000 0.748 100 G HN 0.757 nan 8.290 nan 0.000 0.585 101 A N 0.900 123.765 122.820 0.074 0.000 1.845 101 A HA 0.019 4.337 4.320 -0.003 0.000 0.215 101 A C 2.415 180.043 177.584 0.072 0.000 1.195 101 A CA 1.423 53.497 52.037 0.062 0.000 0.616 101 A CB -0.435 18.594 19.000 0.049 0.000 0.832 101 A HN 0.369 nan 8.150 nan 0.000 0.443 102 I N -0.365 120.266 120.570 0.100 0.000 2.194 102 I HA -0.301 3.868 4.170 -0.003 0.000 0.246 102 I C 2.297 178.463 176.117 0.083 0.000 1.093 102 I CA 1.593 62.953 61.300 0.101 0.000 1.355 102 I CB -0.376 37.732 38.000 0.181 0.000 1.046 102 I HN 0.328 nan 8.210 nan 0.000 0.413 103 I N -0.214 120.455 120.570 0.165 0.000 2.353 103 I HA -0.259 3.909 4.170 -0.003 0.000 0.248 103 I C 2.425 178.647 176.117 0.175 0.000 1.119 103 I CA 0.871 62.293 61.300 0.203 0.000 1.417 103 I CB -0.216 37.981 38.000 0.328 0.000 1.078 103 I HN 0.202 nan 8.210 nan 0.000 0.421 104 L N 1.048 122.352 121.223 0.134 0.000 2.056 104 L HA -0.190 4.149 4.340 -0.003 0.000 0.207 104 L C 1.978 178.886 176.870 0.063 0.000 1.078 104 L CA 1.983 56.892 54.840 0.114 0.000 0.749 104 L CB -0.892 41.211 42.059 0.073 0.000 0.901 104 L HN 0.240 nan 8.230 nan 0.000 0.433 105 N N -1.589 117.117 118.700 0.010 0.000 2.043 105 N HA -0.199 4.539 4.740 -0.003 0.000 0.193 105 N C 1.512 176.953 175.510 -0.115 0.000 1.037 105 N CA 1.833 54.862 53.050 -0.035 0.000 0.851 105 N CB -0.331 38.135 38.487 -0.036 0.000 1.027 105 N HN 0.357 nan 8.380 nan 0.000 0.422 106 T N 0.715 115.123 114.554 -0.244 0.000 2.665 106 T HA -0.144 4.204 4.350 -0.003 0.000 0.268 106 T C 1.391 175.775 174.700 -0.526 0.000 1.035 106 T CA 1.272 63.066 62.100 -0.511 0.000 1.151 106 T CB -0.437 67.801 68.868 -1.049 0.000 0.862 106 T HN 0.173 nan 8.240 nan 0.000 0.438 107 F N 1.552 121.389 119.950 -0.188 0.000 2.661 107 F HA 0.076 4.601 4.527 -0.003 0.000 0.298 107 F C 2.594 178.376 175.800 -0.030 0.000 1.137 107 F CA 0.699 58.632 58.000 -0.112 0.000 1.454 107 F CB -0.670 38.290 39.000 -0.067 0.000 1.103 107 F HN 0.248 nan 8.300 nan 0.000 0.577 108 T N -4.584 110.024 114.554 0.089 0.000 3.044 108 T HA 0.093 4.441 4.350 -0.003 0.000 0.250 108 T C 0.972 175.688 174.700 0.026 0.000 1.081 108 T CA 0.343 62.490 62.100 0.079 0.000 1.040 108 T CB -0.210 68.691 68.868 0.054 0.000 0.962 108 T HN 0.016 nan 8.240 nan 0.000 0.506 109 N N 0.204 118.876 118.700 -0.047 0.000 2.291 109 N HA 0.462 5.200 4.740 -0.003 0.000 0.244 109 N C 1.075 176.479 175.510 -0.176 0.000 1.216 109 N CA -0.164 52.825 53.050 -0.101 0.000 0.879 109 N CB 0.145 38.567 38.487 -0.109 0.000 1.167 109 N HN 0.194 nan 8.380 nan 0.000 0.515 110 L N 0.412 121.545 121.223 -0.149 0.000 2.043 110 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 110 L C 2.345 179.009 176.870 -0.342 0.000 1.075 110 L CA 1.538 56.228 54.840 -0.249 0.000 0.752 110 L CB -0.205 41.766 42.059 -0.146 0.000 0.891 110 L HN 0.416 nan 8.230 nan 0.000 0.432 111 E N 0.189 120.035 120.200 -0.590 0.000 2.097 111 E HA -0.267 4.081 4.350 -0.003 0.000 0.196 111 E C 1.956 178.130 176.600 -0.710 0.000 1.000 111 E CA 1.739 57.304 56.400 -1.392 0.000 0.804 111 E CB 0.094 28.968 29.700 -1.376 0.000 0.740 111 E HN 0.556 nan 8.360 nan 0.000 0.454 112 E N 0.257 120.200 120.200 -0.427 0.000 2.016 112 E HA -0.164 4.184 4.350 -0.003 0.000 0.190 112 E C 2.022 178.486 176.600 -0.228 0.000 0.985 112 E CA 1.058 57.291 56.400 -0.278 0.000 0.802 112 E CB -0.160 29.422 29.700 -0.197 0.000 0.762 112 E HN 0.333 nan 8.360 nan 0.000 0.448 113 E N 1.013 121.083 120.200 -0.216 0.000 2.472 113 E HA -0.104 4.244 4.350 -0.003 0.000 0.200 113 E C 1.869 178.344 176.600 -0.209 0.000 1.046 113 E CA 0.173 56.455 56.400 -0.195 0.000 0.871 113 E CB -0.054 29.555 29.700 -0.151 0.000 0.806 113 E HN 0.038 nan 8.360 nan 0.000 0.533 114 S N 0.258 115.852 115.700 -0.177 0.000 2.423 114 S HA -0.183 4.285 4.470 -0.003 0.000 0.238 114 S C 1.733 176.365 174.600 0.053 0.000 1.028 114 S CA 1.427 59.644 58.200 0.029 0.000 1.000 114 S CB -0.035 63.229 63.200 0.108 0.000 0.797 114 S HN 0.119 nan 8.310 nan 0.000 0.487 115 S N 0.858 116.515 115.700 -0.072 0.000 2.557 115 S HA 0.317 4.785 4.470 -0.003 0.000 0.223 115 S C 0.391 174.887 174.600 -0.173 0.000 0.969 115 S CA -0.392 57.758 58.200 -0.083 0.000 0.927 115 S CB 0.422 63.577 63.200 -0.075 0.000 0.806 115 S HN 0.438 nan 8.310 nan 0.000 0.489 116 S N 0.799 116.315 115.700 -0.306 0.000 2.593 116 S HA 0.328 4.796 4.470 -0.003 0.000 0.269 116 S C 1.567 175.858 174.600 -0.514 0.000 1.334 116 S CA -0.311 57.555 58.200 -0.556 0.000 1.015 116 S CB 1.049 63.547 63.200 -1.171 0.000 0.912 116 S HN 0.481 nan 8.310 nan 0.000 0.541 117 G N 0.378 108.901 108.800 -0.461 0.000 2.744 117 G HA2 0.030 3.988 3.960 -0.003 0.000 0.211 117 G HA3 0.030 3.988 3.960 -0.003 0.000 0.211 117 G C 0.421 175.198 174.900 -0.206 0.000 1.143 117 G CA 0.031 44.977 45.100 -0.257 0.000 0.788 117 G HN 0.694 nan 8.290 nan 0.000 0.534 118 F N -0.712 119.209 119.950 -0.049 0.000 2.668 118 F HA 0.675 5.200 4.527 -0.004 0.000 0.297 118 F C -0.234 175.586 175.800 0.035 0.000 1.124 118 F CA -1.730 56.217 58.000 -0.089 0.000 1.353 118 F CB -0.195 38.764 39.000 -0.069 0.000 0.992 118 F HN -0.215 nan 8.300 nan 0.000 0.524 119 L N 1.532 122.810 121.223 0.090 0.000 2.464 119 L HA 0.545 4.883 4.340 -0.003 0.000 0.266 119 L C -1.142 175.866 176.870 0.230 0.000 0.965 119 L CA -0.913 54.099 54.840 0.286 0.000 0.833 119 L CB 2.366 44.590 42.059 0.276 0.000 1.296 119 L HN -0.006 nan 8.230 nan 0.000 0.405 120 Q N 2.548 122.497 119.800 0.248 0.000 2.292 120 Q HA 0.482 4.820 4.340 -0.003 0.000 0.270 120 Q C -1.658 174.204 176.000 -0.230 0.000 1.024 120 Q CA -0.316 55.439 55.803 -0.081 0.000 0.768 120 Q CB 1.878 30.369 28.738 -0.411 0.000 1.250 120 Q HN 0.388 nan 8.270 nan 0.000 0.447 121 F N 2.285 121.772 119.950 -0.771 0.000 2.411 121 F HA 0.843 5.369 4.527 -0.002 0.000 0.324 121 F C -0.367 175.100 175.800 -0.555 0.000 1.086 121 F CA 0.201 57.476 58.000 -1.209 0.000 1.028 121 F CB 1.486 39.511 39.000 -1.625 0.000 1.284 121 F HN 0.717 nan 8.300 nan 0.000 0.501 122 S N 0.505 115.125 115.700 -1.800 0.000 2.633 122 S HA 0.570 5.038 4.470 -0.003 0.000 0.271 122 S C -1.137 172.774 174.600 -1.150 0.000 1.112 122 S CA -0.521 57.072 58.200 -1.012 0.000 0.828 122 S CB 0.904 63.880 63.200 -0.372 0.000 1.086 122 S HN 1.061 nan 8.310 nan 0.000 0.461 123 T N -0.437 113.794 114.554 -0.540 0.000 2.906 123 T HA 0.663 5.011 4.350 -0.003 0.000 0.295 123 T C -1.228 173.384 174.700 -0.147 0.000 1.075 123 T CA -0.789 61.135 62.100 -0.294 0.000 1.005 123 T CB 1.838 70.639 68.868 -0.112 0.000 1.136 123 T HN 0.695 nan 8.240 nan 0.000 0.498 124 N N 1.023 119.676 118.700 -0.078 0.000 2.558 124 N HA 0.257 4.996 4.740 -0.003 0.000 0.242 124 N C 0.160 175.657 175.510 -0.023 0.000 0.979 124 N CA -0.397 52.624 53.050 -0.047 0.000 0.931 124 N CB 0.882 39.350 38.487 -0.032 0.000 1.122 124 N HN 0.596 nan 8.380 nan 0.000 0.508 125 N N 1.682 120.369 118.700 -0.021 0.000 2.205 125 N HA -0.139 4.599 4.740 -0.003 0.000 0.186 125 N C 1.572 177.078 175.510 -0.007 0.000 1.015 125 N CA 1.099 54.144 53.050 -0.009 0.000 0.862 125 N CB 0.233 38.714 38.487 -0.009 0.000 0.986 125 N HN 0.301 nan 8.380 nan 0.000 0.429 126 V N 0.500 120.408 119.914 -0.010 0.000 2.379 126 V HA -0.036 4.082 4.120 -0.003 0.000 0.243 126 V C 2.027 178.117 176.094 -0.007 0.000 1.035 126 V CA 1.192 63.487 62.300 -0.008 0.000 1.035 126 V CB -0.216 31.601 31.823 -0.010 0.000 0.673 126 V HN 0.199 nan 8.190 nan 0.000 0.457 127 K N -0.230 120.165 120.400 -0.008 0.000 2.296 127 K HA 0.017 4.335 4.320 -0.003 0.000 0.200 127 K C 0.554 177.153 176.600 -0.001 0.000 1.048 127 K CA 0.159 56.443 56.287 -0.005 0.000 0.966 127 K CB -0.049 32.449 32.500 -0.004 0.000 0.754 127 K HN 0.303 nan 8.250 nan 0.000 0.466 128 K N 1.031 121.433 120.400 0.002 0.000 3.161 128 K HA -0.167 4.151 4.320 -0.003 0.000 0.270 128 K C -0.534 176.077 176.600 0.019 0.000 1.115 128 K CA 0.852 57.145 56.287 0.009 0.000 0.789 128 K CB -2.144 30.356 32.500 0.001 0.000 1.256 128 K HN 0.593 nan 8.250 nan 0.000 0.492 129 N N -1.946 116.775 118.700 0.034 0.000 2.853 129 N HA 0.615 5.353 4.740 -0.003 0.000 0.258 129 N C -0.704 174.869 175.510 0.105 0.000 1.444 129 N CA -0.277 52.815 53.050 0.071 0.000 0.837 129 N CB 1.407 39.925 38.487 0.052 0.000 1.489 129 N HN -0.008 nan 8.380 nan 0.000 0.529 130 S N -1.595 114.247 115.700 0.237 0.000 2.732 130 S HA 0.928 5.396 4.470 -0.003 0.000 0.293 130 S C -1.010 173.760 174.600 0.284 0.000 1.159 130 S CA -0.459 57.842 58.200 0.168 0.000 0.847 130 S CB 1.028 64.442 63.200 0.356 0.000 1.169 130 S HN 1.442 nan 8.310 nan 0.000 0.501 131 S N -1.209 114.417 115.700 -0.122 0.000 2.588 131 S HA 0.777 5.245 4.470 -0.003 0.000 0.269 131 S C -2.299 172.111 174.600 -0.318 0.000 1.157 131 S CA -0.924 57.264 58.200 -0.020 0.000 0.824 131 S CB 0.584 63.814 63.200 0.049 0.000 1.126 131 S HN 0.856 nan 8.310 nan 0.000 0.464 132 W N 0.529 121.786 121.300 -0.071 0.000 3.022 132 W HA 0.610 5.269 4.660 -0.001 0.000 0.335 132 W C -0.599 176.062 176.519 0.237 0.000 1.133 132 W CA -0.281 57.092 57.345 0.047 0.000 1.219 132 W CB 1.927 31.402 29.460 0.025 0.000 1.409 132 W HN 0.927 nan 8.180 nan 0.000 0.507 133 E N 2.673 123.191 120.200 0.530 0.000 2.145 133 E HA 0.248 4.596 4.350 -0.003 0.000 0.270 133 E C -1.759 175.132 176.600 0.486 0.000 0.906 133 E CA -0.811 55.875 56.400 0.477 0.000 0.761 133 E CB 1.112 31.083 29.700 0.450 0.000 1.116 133 E HN 0.402 nan 8.360 nan 0.000 0.408 134 Y N 4.835 125.327 120.300 0.320 0.000 2.328 134 Y HA 0.431 4.978 4.550 -0.004 0.000 0.337 134 Y C -1.164 174.819 175.900 0.137 0.000 0.966 134 Y CA -1.219 57.007 58.100 0.209 0.000 1.136 134 Y CB 0.890 39.431 38.460 0.135 0.000 1.170 134 Y HN 0.493 nan 8.280 nan 0.000 0.470 135 R N 5.602 125.964 120.500 -0.231 0.000 2.310 135 R HA 0.652 4.990 4.340 -0.003 0.000 0.324 135 R C -1.481 174.515 176.300 -0.506 0.000 0.955 135 R CA -0.978 54.862 56.100 -0.434 0.000 0.830 135 R CB 2.064 31.881 30.300 -0.804 0.000 1.154 135 R HN 0.512 nan 8.270 nan 0.000 0.458 136 V N 4.734 124.375 119.914 -0.455 0.000 2.789 136 V HA 0.570 4.688 4.120 -0.003 0.000 0.311 136 V C -1.741 174.082 176.094 -0.453 0.000 1.073 136 V CA -1.028 60.936 62.300 -0.561 0.000 0.921 136 V CB 2.188 33.462 31.823 -0.913 0.000 1.009 136 V HN 0.626 nan 8.190 nan 0.000 0.426 137 L N 6.264 127.176 121.223 -0.517 0.000 2.343 137 L HA 0.709 5.047 4.340 -0.003 0.000 0.278 137 L C -1.383 175.231 176.870 -0.425 0.000 0.996 137 L CA 0.039 54.586 54.840 -0.488 0.000 0.831 137 L CB 1.387 43.172 42.059 -0.456 0.000 1.232 137 L HN 0.616 nan 8.230 nan 0.000 0.413 138 F N 2.831 122.720 119.950 -0.102 0.000 2.408 138 F HA 0.632 5.157 4.527 -0.003 0.000 0.344 138 F C 0.442 176.260 175.800 0.030 0.000 1.112 138 F CA -0.234 57.742 58.000 -0.039 0.000 1.096 138 F CB 1.864 40.834 39.000 -0.050 0.000 1.129 138 F HN 0.403 nan 8.300 nan 0.000 0.486 139 S N 2.524 118.392 115.700 0.280 0.000 2.594 139 S HA 0.779 5.247 4.470 -0.003 0.000 0.296 139 S C -0.870 173.881 174.600 0.253 0.000 1.124 139 S CA -0.812 57.570 58.200 0.303 0.000 1.011 139 S CB 1.797 65.138 63.200 0.235 0.000 1.016 139 S HN 0.538 nan 8.310 nan 0.000 0.485 140 V N 0.560 120.666 119.914 0.319 0.000 3.049 140 V HA 0.791 4.909 4.120 -0.003 0.000 0.309 140 V C -2.827 173.439 176.094 0.288 0.000 1.148 140 V CA -2.616 59.824 62.300 0.233 0.000 0.990 140 V CB 1.839 33.770 31.823 0.179 0.000 1.039 140 V HN 0.604 nan 8.190 nan 0.000 0.430 141 P HA 0.236 nan 4.420 nan 0.000 0.296 141 P C -0.093 177.330 177.300 0.205 0.000 1.295 141 P CA 0.305 63.540 63.100 0.226 0.000 0.754 141 P CB 1.143 32.932 31.700 0.148 0.000 1.311 142 F N -1.634 118.354 119.950 0.063 0.000 2.463 142 F HA 0.380 4.905 4.527 -0.003 0.000 0.271 142 F C 1.129 176.943 175.800 0.024 0.000 0.888 142 F CA 1.402 59.393 58.000 -0.016 0.000 1.149 142 F CB 0.482 39.426 39.000 -0.093 0.000 1.071 142 F HN 0.628 nan 8.300 nan 0.000 0.802 147 P HA -0.157 nan 4.420 nan 0.000 0.223 147 P C 1.187 178.541 177.300 0.090 0.000 1.140 147 P CA 2.080 65.246 63.100 0.108 0.000 0.783 147 P CB 0.143 31.884 31.700 0.068 0.000 0.759 148 S N -3.642 112.094 115.700 0.060 0.000 2.583 148 S HA 0.208 4.676 4.470 -0.003 0.000 0.239 148 S C -0.161 174.292 174.600 -0.246 0.000 0.966 148 S CA -0.493 57.661 58.200 -0.078 0.000 0.973 148 S CB -0.707 62.395 63.200 -0.163 0.000 0.794 148 S HN 0.005 nan 8.310 nan 0.000 0.463 149 Y N 0.992 121.355 120.300 0.104 0.000 2.553 149 Y HA 0.700 5.248 4.550 -0.003 0.000 0.347 149 Y C -0.569 175.494 175.900 0.271 0.000 1.019 149 Y CA -1.677 56.478 58.100 0.092 0.000 1.032 149 Y CB 1.652 40.016 38.460 -0.160 0.000 1.284 149 Y HN 0.319 nan 8.280 nan 0.000 0.466 150 F N -1.024 119.036 119.950 0.182 0.000 2.711 150 F HA 0.725 5.250 4.527 -0.003 0.000 0.313 150 F C -2.239 173.604 175.800 0.071 0.000 1.141 150 F CA -1.890 56.178 58.000 0.112 0.000 0.941 150 F CB 0.919 39.980 39.000 0.102 0.000 1.349 150 F HN 0.260 nan 8.300 nan 0.000 0.464 151 Y N 0.379 120.815 120.300 0.226 0.000 2.403 151 Y HA 0.701 5.249 4.550 -0.003 0.000 0.323 151 Y C 0.029 175.999 175.900 0.117 0.000 1.226 151 Y CA -1.013 57.122 58.100 0.058 0.000 1.235 151 Y CB 2.048 40.537 38.460 0.049 0.000 1.248 151 Y HN 0.709 nan 8.280 nan 0.000 0.489 152 S N 2.129 117.956 115.700 0.212 0.000 2.736 152 S HA 0.372 4.840 4.470 -0.003 0.000 0.285 152 S C -1.758 172.881 174.600 0.066 0.000 1.163 152 S CA -0.516 57.776 58.200 0.153 0.000 1.025 152 S CB 0.755 64.008 63.200 0.088 0.000 1.030 152 S HN 0.462 nan 8.310 nan 0.000 0.486 153 L N 5.793 127.041 121.223 0.041 0.000 2.371 153 L HA 0.521 4.859 4.340 -0.003 0.000 0.262 153 L C -0.724 176.102 176.870 -0.074 0.000 1.054 153 L CA -0.333 54.471 54.840 -0.059 0.000 0.924 153 L CB 0.722 42.739 42.059 -0.071 0.000 1.295 153 L HN 0.444 nan 8.230 nan 0.000 0.441 154 V N 3.898 123.767 119.914 -0.075 0.000 2.458 154 V HA 0.206 4.324 4.120 -0.003 0.000 0.287 154 V C 0.473 176.589 176.094 0.036 0.000 1.009 154 V CA 0.411 62.564 62.300 -0.245 0.000 1.091 154 V CB 0.161 31.880 31.823 -0.174 0.000 0.960 154 V HN 0.806 nan 8.190 nan 0.000 0.476 155 T N 3.603 118.146 114.554 -0.018 0.000 2.886 155 T HA 0.676 5.024 4.350 -0.003 0.000 0.292 155 T C -0.115 174.727 174.700 0.237 0.000 1.012 155 T CA -0.654 61.562 62.100 0.193 0.000 0.982 155 T CB 1.937 70.866 68.868 0.102 0.000 1.018 155 T HN 0.831 nan 8.240 nan 0.000 0.451 156 T N 0.041 114.828 114.554 0.389 0.000 2.893 156 T HA 0.805 5.153 4.350 -0.003 0.000 0.293 156 T C -0.891 174.004 174.700 0.325 0.000 1.027 156 T CA -0.823 61.475 62.100 0.330 0.000 0.988 156 T CB 0.874 70.061 68.868 0.532 0.000 1.043 156 T HN 0.533 nan 8.240 nan 0.000 0.461 157 I N 2.979 123.736 120.570 0.311 0.000 2.468 157 I HA 0.399 4.567 4.170 -0.003 0.000 0.285 157 I C -1.247 175.107 176.117 0.395 0.000 1.039 157 I CA -1.037 60.472 61.300 0.348 0.000 1.074 157 I CB 2.017 40.285 38.000 0.446 0.000 1.228 157 I HN 0.533 nan 8.210 nan 0.000 0.436 158 L N 8.198 129.605 121.223 0.306 0.000 2.280 158 L HA 0.582 4.920 4.340 -0.003 0.000 0.287 158 L C -0.898 176.126 176.870 0.258 0.000 1.023 158 L CA -0.146 54.874 54.840 0.301 0.000 0.819 158 L CB 0.741 42.937 42.059 0.228 0.000 1.212 158 L HN 0.333 nan 8.230 nan 0.000 0.420 159 I N 4.366 125.129 120.570 0.322 0.000 2.378 159 I HA 0.457 4.625 4.170 -0.003 0.000 0.291 159 I C -0.023 176.386 176.117 0.486 0.000 0.992 159 I CA -0.241 61.246 61.300 0.312 0.000 1.154 159 I CB 1.573 39.678 38.000 0.176 0.000 1.315 159 I HN 0.568 nan 8.210 nan 0.000 0.448 160 T N 4.685 119.515 114.554 0.460 0.000 2.885 160 T HA 0.900 5.248 4.350 -0.003 0.000 0.285 160 T C -0.248 174.730 174.700 0.462 0.000 1.019 160 T CA -0.673 61.702 62.100 0.460 0.000 1.010 160 T CB 2.559 71.569 68.868 0.237 0.000 1.022 160 T HN 0.788 nan 8.240 nan 0.000 0.466 161 A N 1.402 124.436 122.820 0.356 0.000 2.609 161 A HA 0.629 4.947 4.320 -0.003 0.000 0.291 161 A C -0.978 176.550 177.584 -0.094 0.000 1.096 161 A CA -0.955 51.047 52.037 -0.058 0.000 0.684 161 A CB 1.086 19.796 19.000 -0.484 0.000 1.282 161 A HN 0.853 nan 8.150 nan 0.000 0.412 162 D N 1.216 121.479 120.400 -0.228 0.000 2.801 162 D HA 0.184 4.822 4.640 -0.003 0.000 0.232 162 D C -0.556 175.638 176.300 -0.177 0.000 1.128 162 D CA 0.425 54.334 54.000 -0.152 0.000 1.003 162 D CB -0.293 40.414 40.800 -0.154 0.000 1.110 162 D HN 0.383 nan 8.370 nan 0.000 0.477 163 I N 0.786 121.277 120.570 -0.132 0.000 2.411 163 I HA 0.077 4.245 4.170 -0.003 0.000 0.284 163 I C 1.343 177.513 176.117 0.088 0.000 1.012 163 I CA -0.667 60.556 61.300 -0.129 0.000 1.119 163 I CB 2.164 39.903 38.000 -0.436 0.000 1.261 163 I HN 0.045 nan 8.210 nan 0.000 0.448 164 E N 3.981 124.213 120.200 0.053 0.000 2.107 164 E HA -0.055 4.293 4.350 -0.003 0.000 0.191 164 E C 0.150 176.846 176.600 0.161 0.000 0.982 164 E CA 0.879 57.336 56.400 0.095 0.000 0.809 164 E CB 0.560 30.285 29.700 0.042 0.000 0.756 164 E HN 0.485 nan 8.360 nan 0.000 0.459 165 E N 0.634 120.907 120.200 0.122 0.000 2.231 165 E HA 0.052 4.400 4.350 -0.003 0.000 0.277 165 E C 0.169 176.839 176.600 0.116 0.000 0.999 165 E CA -0.147 56.314 56.400 0.101 0.000 0.827 165 E CB 1.691 31.398 29.700 0.011 0.000 1.101 165 E HN 0.057 nan 8.360 nan 0.000 0.393 166 K N 1.455 121.819 120.400 -0.060 0.000 2.103 166 K HA -0.164 4.154 4.320 -0.003 0.000 0.207 166 K C 1.568 177.685 176.600 -0.805 0.000 1.048 166 K CA 1.947 57.884 56.287 -0.584 0.000 0.930 166 K CB -0.056 31.834 32.500 -1.017 0.000 0.716 166 K HN 0.592 nan 8.250 nan 0.000 0.444 167 T N -2.563 111.609 114.554 -0.636 0.000 2.977 167 T HA -0.052 4.296 4.350 -0.003 0.000 0.271 167 T C 1.904 176.333 174.700 -0.451 0.000 1.105 167 T CA 1.007 62.627 62.100 -0.800 0.000 1.116 167 T CB -0.521 68.250 68.868 -0.161 0.000 0.878 167 T HN 0.321 nan 8.240 nan 0.000 0.509 168 G N -0.104 108.564 108.800 -0.219 0.000 2.509 168 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.218 168 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.218 168 G C 0.855 175.666 174.900 -0.149 0.000 1.124 168 G CA 0.076 45.092 45.100 -0.140 0.000 0.776 168 G HN 0.675 nan 8.290 nan 0.000 0.547 169 W N -0.110 121.052 121.300 -0.230 0.000 3.197 169 W HA 0.386 5.042 4.660 -0.006 0.000 0.274 169 W C 0.571 177.234 176.519 0.239 0.000 1.297 169 W CA -1.532 55.815 57.345 0.003 0.000 1.662 169 W CB -0.197 29.305 29.460 0.071 0.000 1.106 169 W HN 0.005 nan 8.180 nan 0.000 0.663 170 W N 1.303 122.744 121.300 0.235 0.000 2.238 170 W HA 0.397 5.057 4.660 0.000 0.000 0.321 170 W C 1.284 177.853 176.519 0.085 0.000 1.293 170 W CA -0.197 57.222 57.345 0.123 0.000 1.204 170 W CB 0.651 30.162 29.460 0.085 0.000 1.167 170 W HN 0.049 nan 8.180 nan 0.000 0.553 171 G N 2.681 111.669 108.800 0.315 0.000 2.324 171 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.292 171 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.292 171 G C -1.022 173.971 174.900 0.156 0.000 1.079 171 G CA -0.908 44.298 45.100 0.177 0.000 1.026 171 G HN 0.305 nan 8.290 nan 0.000 0.506 172 L N 1.649 122.978 121.223 0.175 0.000 2.276 172 L HA 0.709 5.047 4.340 -0.003 0.000 0.286 172 L C 1.232 178.170 176.870 0.113 0.000 1.061 172 L CA 0.178 55.111 54.840 0.154 0.000 0.807 172 L CB 1.347 43.534 42.059 0.213 0.000 1.177 172 L HN 0.546 nan 8.230 nan 0.000 0.429 173 T N -0.807 113.800 114.554 0.088 0.000 2.936 173 T HA 0.260 4.608 4.350 -0.003 0.000 0.282 173 T C 1.239 175.974 174.700 0.059 0.000 1.003 173 T CA 0.034 62.173 62.100 0.065 0.000 1.005 173 T CB 1.303 70.201 68.868 0.051 0.000 1.097 173 T HN 0.471 nan 8.240 nan 0.000 0.532 174 S N 0.698 116.425 115.700 0.045 0.000 2.387 174 S HA -0.156 4.312 4.470 -0.003 0.000 0.230 174 S C 1.841 176.462 174.600 0.035 0.000 1.035 174 S CA 1.911 60.132 58.200 0.034 0.000 1.014 174 S CB -1.075 62.142 63.200 0.029 0.000 0.836 174 S HN 0.964 nan 8.310 nan 0.000 0.466 175 S N 0.067 115.790 115.700 0.039 0.000 2.577 175 S HA 0.208 4.677 4.470 -0.003 0.000 0.219 175 S C 0.440 175.071 174.600 0.052 0.000 0.962 175 S CA -0.262 57.962 58.200 0.040 0.000 0.921 175 S CB -0.382 62.836 63.200 0.030 0.000 0.789 175 S HN 0.431 nan 8.310 nan 0.000 0.497 176 T N 3.001 117.596 114.554 0.069 0.000 2.902 176 T HA 0.201 4.549 4.350 -0.003 0.000 0.301 176 T C -0.287 174.487 174.700 0.122 0.000 1.012 176 T CA 0.049 62.199 62.100 0.082 0.000 1.151 176 T CB 0.669 69.598 68.868 0.101 0.000 0.946 176 T HN 0.304 nan 8.240 nan 0.000 0.542 177 K N 2.664 123.104 120.400 0.066 0.000 2.274 177 K HA 0.449 4.767 4.320 -0.003 0.000 0.262 177 K C -0.573 175.976 176.600 -0.084 0.000 0.961 177 K CA -0.804 55.513 56.287 0.049 0.000 0.833 177 K CB 0.447 32.955 32.500 0.014 0.000 1.102 177 K HN 0.364 nan 8.250 nan 0.000 0.436 178 K N 2.176 122.446 120.400 -0.216 0.000 2.555 178 K HA 0.144 4.462 4.320 -0.003 0.000 0.279 178 K C -1.208 175.020 176.600 -0.619 0.000 0.986 178 K CA -0.994 54.916 56.287 -0.628 0.000 0.880 178 K CB 1.421 33.151 32.500 -1.283 0.000 1.474 178 K HN 0.546 nan 8.250 nan 0.000 0.433 179 N N 1.428 119.827 118.700 -0.501 0.000 2.549 179 N HA 0.163 4.901 4.740 -0.003 0.000 0.267 179 N C -1.338 173.991 175.510 -0.303 0.000 1.182 179 N CA 0.056 52.939 53.050 -0.278 0.000 1.019 179 N CB -0.408 37.972 38.487 -0.177 0.000 1.380 179 N HN 0.230 nan 8.380 nan 0.000 0.505 180 F N 1.677 121.607 119.950 -0.033 0.000 2.404 180 F HA 0.562 5.088 4.527 -0.002 0.000 0.345 180 F C 0.829 176.632 175.800 0.004 0.000 1.110 180 F CA -0.853 57.139 58.000 -0.013 0.000 1.130 180 F CB 1.235 40.217 39.000 -0.029 0.000 1.129 180 F HN 0.297 nan 8.300 nan 0.000 0.500 181 A N 2.951 125.920 122.820 0.248 0.000 2.355 181 A HA 0.877 5.195 4.320 -0.003 0.000 0.324 181 A C -1.032 176.640 177.584 0.147 0.000 1.117 181 A CA -0.694 51.430 52.037 0.145 0.000 0.785 181 A CB 1.671 20.735 19.000 0.105 0.000 1.254 181 A HN 0.940 nan 8.150 nan 0.000 0.453 182 V N 0.358 120.319 119.914 0.078 0.000 2.971 182 V HA 0.790 4.908 4.120 -0.003 0.000 0.309 182 V C -1.170 174.935 176.094 0.019 0.000 1.130 182 V CA -0.474 61.860 62.300 0.057 0.000 0.964 182 V CB 1.766 33.596 31.823 0.011 0.000 1.029 182 V HN 1.080 nan 8.190 nan 0.000 0.427 183 Q N 3.971 123.798 119.800 0.044 0.000 2.292 183 Q HA 0.597 4.935 4.340 -0.003 0.000 0.270 183 Q C -1.904 174.119 176.000 0.039 0.000 1.024 183 Q CA -0.843 54.969 55.803 0.016 0.000 0.768 183 Q CB 2.021 30.789 28.738 0.050 0.000 1.250 183 Q HN 0.844 nan 8.270 nan 0.000 0.447 184 I N 2.983 123.524 120.570 -0.050 0.000 2.378 184 I HA 0.416 4.584 4.170 -0.003 0.000 0.291 184 I C -0.859 175.269 176.117 0.019 0.000 0.992 184 I CA -0.583 60.725 61.300 0.014 0.000 1.154 184 I CB 1.472 39.420 38.000 -0.087 0.000 1.315 184 I HN 0.661 nan 8.210 nan 0.000 0.448 185 D N 4.931 125.398 120.400 0.112 0.000 2.593 185 D HA 0.724 5.362 4.640 -0.003 0.000 0.251 185 D C -0.633 175.738 176.300 0.119 0.000 1.140 185 D CA -0.164 53.797 54.000 -0.067 0.000 0.855 185 D CB 2.262 42.896 40.800 -0.276 0.000 1.267 185 D HN 0.724 nan 8.370 nan 0.000 0.532 186 A N 2.521 125.323 122.820 -0.030 0.000 2.427 186 A HA 0.688 5.006 4.320 -0.003 0.000 0.298 186 A C -1.611 176.047 177.584 0.123 0.000 1.036 186 A CA -0.647 51.448 52.037 0.097 0.000 0.701 186 A CB 0.977 19.968 19.000 -0.014 0.000 1.250 186 A HN 0.589 nan 8.150 nan 0.000 0.412 187 L N 1.692 123.115 121.223 0.333 0.000 2.356 187 L HA 0.608 4.946 4.340 -0.003 0.000 0.277 187 L C -0.304 176.664 176.870 0.164 0.000 0.996 187 L CA -0.299 54.827 54.840 0.477 0.000 0.822 187 L CB 1.587 44.157 42.059 0.852 0.000 1.256 187 L HN 0.865 nan 8.230 nan 0.000 0.413 188 E N 5.050 125.302 120.200 0.088 0.000 2.134 188 E HA 0.482 4.830 4.350 -0.003 0.000 0.278 188 E C -1.478 175.176 176.600 0.090 0.000 0.959 188 E CA -0.564 55.830 56.400 -0.010 0.000 0.783 188 E CB 1.247 30.922 29.700 -0.041 0.000 1.095 188 E HN 0.574 nan 8.360 nan 0.000 0.399 189 L N 3.282 124.569 121.223 0.107 0.000 2.322 189 L HA 0.522 4.860 4.340 -0.003 0.000 0.269 189 L C -0.727 176.185 176.870 0.071 0.000 1.012 189 L CA -1.187 53.699 54.840 0.077 0.000 0.815 189 L CB 2.030 44.098 42.059 0.014 0.000 1.295 189 L HN 0.317 nan 8.230 nan 0.000 0.438 190 V N 2.668 122.579 119.914 -0.005 0.000 2.326 190 V HA 0.358 4.476 4.120 -0.003 0.000 0.281 190 V C -0.236 175.739 176.094 -0.199 0.000 1.015 190 V CA -0.557 61.707 62.300 -0.061 0.000 0.823 190 V CB 1.677 33.494 31.823 -0.009 0.000 1.009 190 V HN 0.407 nan 8.190 nan 0.000 0.436 191 V N 4.463 124.087 119.914 -0.484 0.000 2.483 191 V HA 0.516 4.634 4.120 -0.003 0.000 0.295 191 V C 0.016 175.904 176.094 -0.342 0.000 1.035 191 V CA -1.010 60.919 62.300 -0.618 0.000 0.896 191 V CB 1.785 32.876 31.823 -1.220 0.000 0.986 191 V HN 0.811 nan 8.190 nan 0.000 0.447 192 K N 3.080 123.403 120.400 -0.129 0.000 2.159 192 K HA 0.384 4.702 4.320 -0.003 0.000 0.266 192 K C 0.012 176.599 176.600 -0.023 0.000 0.975 192 K CA -0.770 55.346 56.287 -0.285 0.000 0.865 192 K CB 1.161 33.474 32.500 -0.311 0.000 1.087 192 K HN 0.709 nan 8.250 nan 0.000 0.446 193 K N 2.330 122.701 120.400 -0.049 0.000 2.491 193 K HA -0.071 4.247 4.320 -0.003 0.000 0.279 193 K C 0.465 177.094 176.600 0.049 0.000 1.026 193 K CA 1.598 57.925 56.287 0.066 0.000 1.070 193 K CB -0.061 32.430 32.500 -0.015 0.000 0.887 193 K HN 0.888 nan 8.250 nan 0.000 0.481 194 G N 3.979 112.844 108.800 0.108 0.000 2.380 194 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.197 194 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.197 194 G C -0.037 174.920 174.900 0.096 0.000 1.001 194 G CA -0.191 44.951 45.100 0.070 0.000 0.668 194 G HN 0.667 nan 8.290 nan 0.000 0.483 195 F N 3.018 122.995 119.950 0.046 0.000 2.637 195 F HA 0.437 4.962 4.527 -0.003 0.000 0.372 195 F C 0.214 176.036 175.800 0.036 0.000 1.107 195 F CA 0.269 58.293 58.000 0.041 0.000 1.325 195 F CB 0.603 39.626 39.000 0.039 0.000 1.016 195 F HN -0.001 nan 8.300 nan 0.000 0.593 196 K N 5.345 124.993 120.400 -1.253 0.000 2.507 196 K HA 0.486 4.804 4.320 -0.003 0.000 0.251 196 K C -0.970 174.936 176.600 -1.156 0.000 0.943 196 K CA -0.641 55.091 56.287 -0.924 0.000 0.794 196 K CB 1.780 34.050 32.500 -0.383 0.000 1.188 196 K HN 0.726 nan 8.250 nan 0.000 0.428 197 A N 5.216 127.616 122.820 -0.700 0.000 2.526 197 A HA 0.166 4.484 4.320 -0.003 0.000 0.267 197 A C -1.801 175.699 177.584 -0.139 0.000 1.095 197 A CA -0.660 51.207 52.037 -0.284 0.000 0.775 197 A CB -0.732 18.312 19.000 0.072 0.000 1.036 197 A HN 0.315 nan 8.150 nan 0.000 0.510 198 P HA -0.012 nan 4.420 nan 0.000 0.262 198 P C -0.086 177.274 177.300 0.101 0.000 1.199 198 P CA 0.157 63.281 63.100 0.040 0.000 0.763 198 P CB 0.197 31.979 31.700 0.137 0.000 0.790 199 N N 0.000 118.733 118.700 0.056 0.000 1.763 199 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 199 N CA 0.000 53.084 53.050 0.057 0.000 0.885 199 N CB 0.000 38.532 38.487 0.074 0.000 1.341 199 N HN 0.000 nan 8.380 nan 0.000 0.667