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 2vvy_1_D DATA FIRST_RESID 8 DATA SEQUENCE HVFSPQHcGC DRLTSIDDVR QCLTEYIYWS SYAYRNRQcA GQLYSTLLSF DATA SEQUENCE RDDAELVFID IRELVKNXPW DDVKDCAEII RCYIPDEQKT IREISAIIGL DATA SEQUENCE CAYAATYWGG EDHPTSNSLN ALFVXLEXLN YVDYNIIFRR XN 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 8 H HA 0.000 nan 4.556 nan 0.000 0.296 8 H C 0.000 175.390 175.328 0.103 0.000 0.993 8 H CA 0.000 56.086 56.048 0.064 0.000 1.023 8 H CB 0.000 29.800 29.762 0.063 0.000 1.292 9 V N 1.459 121.475 119.914 0.169 0.000 2.815 9 V HA 0.305 4.424 4.120 -0.000 0.000 0.314 9 V C 0.395 176.625 176.094 0.228 0.000 1.064 9 V CA -1.133 61.289 62.300 0.203 0.000 0.952 9 V CB 1.635 33.526 31.823 0.114 0.000 1.020 9 V HN 0.571 nan 8.190 nan 0.000 0.439 10 F N 2.614 122.668 119.950 0.173 0.000 2.604 10 F HA 0.115 4.642 4.527 -0.000 0.000 0.390 10 F C 0.763 176.678 175.800 0.192 0.000 1.053 10 F CA 0.864 58.992 58.000 0.214 0.000 1.256 10 F CB 0.453 39.670 39.000 0.360 0.000 0.996 10 F HN 0.507 nan 8.300 nan 0.000 0.564 11 S N 8.183 123.478 115.700 -0.674 0.000 2.601 11 S HA 0.524 4.994 4.470 -0.000 0.000 0.312 11 S C -2.607 171.435 174.600 -0.930 0.000 1.107 11 S CA -1.620 56.216 58.200 -0.607 0.000 1.129 11 S CB 0.301 63.327 63.200 -0.289 0.000 0.982 11 S HN 0.460 nan 8.310 nan 0.000 0.469 12 P HA 0.209 nan 4.420 nan 0.000 0.266 12 P C 1.018 178.138 177.300 -0.299 0.000 1.195 12 P CA 0.178 63.014 63.100 -0.440 0.000 0.768 12 P CB 0.456 32.080 31.700 -0.128 0.000 0.838 13 Q N 1.521 121.204 119.800 -0.195 0.000 2.135 13 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 13 Q C 1.177 176.918 176.000 -0.431 0.000 0.981 13 Q CA 2.079 57.679 55.803 -0.339 0.000 0.856 13 Q CB -1.593 26.883 28.738 -0.437 0.000 0.902 13 Q HN 0.734 nan 8.270 nan 0.000 0.425 14 H N -2.168 116.872 119.070 -0.050 0.000 2.520 14 H HA 0.267 4.823 4.556 -0.000 0.000 0.284 14 H C 1.953 177.175 175.328 -0.176 0.000 1.037 14 H CA -0.120 55.905 56.048 -0.039 0.000 1.168 14 H CB -0.220 29.585 29.762 0.072 0.000 1.497 14 H HN 0.612 nan 8.280 nan 0.000 0.547 15 c N 0.501 118.907 118.600 -0.324 0.000 2.363 15 c HA -0.190 4.380 4.570 -0.000 0.000 0.274 15 c C 2.948 176.730 174.090 -0.512 0.000 1.183 15 c CA 1.987 57.878 56.329 -0.731 0.000 1.771 15 c CB -1.070 41.080 42.510 -0.600 0.000 2.059 15 c HN 0.781 nan 8.230 nan 0.000 0.455 16 G N -1.335 107.297 108.800 -0.280 0.000 2.623 16 G HA2 0.048 4.008 3.960 -0.000 0.000 0.214 16 G HA3 0.048 4.008 3.960 -0.000 0.000 0.214 16 G C 0.635 175.472 174.900 -0.104 0.000 1.138 16 G CA 0.652 45.644 45.100 -0.180 0.000 0.794 16 G HN 0.646 nan 8.290 nan 0.000 0.535 17 C N 1.115 120.379 119.300 -0.060 0.000 2.665 17 C HA 0.162 4.622 4.460 -0.000 0.000 0.416 17 C C 1.263 176.256 174.990 0.005 0.000 1.305 17 C CA -0.029 58.994 59.018 0.008 0.000 1.903 17 C CB 0.798 28.597 27.740 0.098 0.000 2.704 17 C HN 0.429 nan 8.230 nan 0.000 0.629 18 D N 0.342 120.744 120.400 0.002 0.000 2.389 18 D HA 0.165 4.805 4.640 -0.000 0.000 0.206 18 D C 0.779 177.072 176.300 -0.011 0.000 1.055 18 D CA 0.684 54.678 54.000 -0.010 0.000 0.856 18 D CB 0.310 41.100 40.800 -0.015 0.000 0.957 18 D HN 0.558 nan 8.370 nan 0.000 0.509 19 R N -0.918 119.587 120.500 0.008 0.000 2.728 19 R HA 0.474 4.814 4.340 -0.000 0.000 0.274 19 R C -1.242 175.086 176.300 0.046 0.000 1.030 19 R CA -0.725 55.376 56.100 0.001 0.000 0.876 19 R CB 1.502 31.796 30.300 -0.010 0.000 1.259 19 R HN -0.142 nan 8.270 nan 0.000 0.468 20 L N 0.257 121.514 121.223 0.057 0.000 2.334 20 L HA 0.440 4.780 4.340 -0.000 0.000 0.275 20 L C 0.693 177.689 176.870 0.210 0.000 1.036 20 L CA -0.383 54.544 54.840 0.145 0.000 0.807 20 L CB 2.024 44.214 42.059 0.218 0.000 1.231 20 L HN 0.767 nan 8.230 nan 0.000 0.438 21 T N -0.460 114.213 114.554 0.198 0.000 2.904 21 T HA -0.028 4.322 4.350 -0.000 0.000 0.243 21 T C 0.746 175.570 174.700 0.205 0.000 1.024 21 T CA 0.400 62.606 62.100 0.178 0.000 1.158 21 T CB 0.230 69.167 68.868 0.115 0.000 0.867 21 T HN 0.508 nan 8.240 nan 0.000 0.429 22 S N -0.017 115.747 115.700 0.107 0.000 2.617 22 S HA 0.433 4.902 4.470 -0.000 0.000 0.283 22 S C 0.890 175.327 174.600 -0.272 0.000 1.189 22 S CA -0.691 57.487 58.200 -0.036 0.000 1.036 22 S CB 0.764 63.946 63.200 -0.031 0.000 1.014 22 S HN 0.364 nan 8.310 nan 0.000 0.522 23 I N 1.947 122.154 120.570 -0.604 0.000 3.111 23 I HA -0.022 4.148 4.170 -0.000 0.000 0.272 23 I C 0.602 176.496 176.117 -0.372 0.000 1.268 23 I CA 0.908 61.659 61.300 -0.915 0.000 1.467 23 I CB -0.001 37.479 38.000 -0.867 0.000 1.087 23 I HN 0.611 nan 8.210 nan 0.000 0.467 24 D N 0.805 121.075 120.400 -0.218 0.000 2.277 24 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 24 D C 1.295 177.543 176.300 -0.086 0.000 0.962 24 D CA 0.783 54.710 54.000 -0.122 0.000 0.865 24 D CB -0.144 40.613 40.800 -0.071 0.000 0.939 24 D HN 0.373 nan 8.370 nan 0.000 0.510 25 D N 0.010 120.369 120.400 -0.069 0.000 2.355 25 D HA -0.023 4.617 4.640 -0.000 0.000 0.218 25 D C 2.079 178.325 176.300 -0.090 0.000 1.004 25 D CA 0.080 54.064 54.000 -0.027 0.000 0.880 25 D CB 0.547 41.357 40.800 0.018 0.000 0.911 25 D HN 0.072 nan 8.370 nan 0.000 0.528 26 V N 0.965 120.828 119.914 -0.086 0.000 2.307 26 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 26 V C 2.599 178.668 176.094 -0.042 0.000 1.045 26 V CA 1.216 63.512 62.300 -0.008 0.000 1.024 26 V CB -0.355 31.519 31.823 0.086 0.000 0.651 26 V HN 0.159 nan 8.190 nan 0.000 0.449 27 R N 0.332 120.685 120.500 -0.245 0.000 2.075 27 R HA -0.210 4.130 4.340 -0.000 0.000 0.232 27 R C 2.336 178.607 176.300 -0.048 0.000 1.126 27 R CA 2.133 58.032 56.100 -0.335 0.000 0.963 27 R CB -0.339 29.633 30.300 -0.547 0.000 0.858 27 R HN 0.544 nan 8.270 nan 0.000 0.435 28 Q N 0.290 120.086 119.800 -0.006 0.000 2.124 28 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 28 Q C 2.254 178.360 176.000 0.176 0.000 0.977 28 Q CA 2.013 57.879 55.803 0.105 0.000 0.850 28 Q CB -0.709 28.118 28.738 0.148 0.000 0.901 28 Q HN 0.424 nan 8.270 nan 0.000 0.429 29 C N -0.838 118.519 119.300 0.096 0.000 2.476 29 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 29 C C 2.407 177.513 174.990 0.193 0.000 1.274 29 C CA 0.599 59.675 59.018 0.096 0.000 1.713 29 C CB -1.134 26.495 27.740 -0.184 0.000 2.039 29 C HN 0.662 nan 8.230 nan 0.000 0.484 30 L N 0.503 121.839 121.223 0.188 0.000 2.046 30 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 30 L C 2.822 179.875 176.870 0.304 0.000 1.077 30 L CA 2.080 57.087 54.840 0.279 0.000 0.747 30 L CB -1.246 41.005 42.059 0.319 0.000 0.896 30 L HN 0.382 nan 8.230 nan 0.000 0.432 31 T N -0.476 114.226 114.554 0.246 0.000 2.652 31 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 31 T C 1.764 176.628 174.700 0.273 0.000 1.039 31 T CA 1.653 63.883 62.100 0.217 0.000 1.153 31 T CB -0.168 68.800 68.868 0.166 0.000 0.863 31 T HN 0.387 nan 8.240 nan 0.000 0.428 32 E N -0.430 119.981 120.200 0.351 0.000 2.204 32 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 32 E C 1.899 178.878 176.600 0.632 0.000 0.989 32 E CA 0.642 57.355 56.400 0.520 0.000 0.824 32 E CB -0.177 29.895 29.700 0.620 0.000 0.756 32 E HN 0.549 nan 8.360 nan 0.000 0.477 33 Y N 1.632 122.147 120.300 0.358 0.000 2.114 33 Y HA -0.244 4.306 4.550 -0.000 0.000 0.284 33 Y C 1.895 178.020 175.900 0.375 0.000 1.143 33 Y CA 1.335 59.605 58.100 0.283 0.000 1.135 33 Y CB -0.210 38.214 38.460 -0.061 0.000 0.980 33 Y HN -0.042 nan 8.280 nan 0.000 0.499 34 I N -0.368 120.237 120.570 0.057 0.000 2.286 34 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 34 I C 2.310 178.437 176.117 0.017 0.000 1.115 34 I CA 1.608 62.851 61.300 -0.095 0.000 1.392 34 I CB -1.650 36.350 38.000 -0.000 0.000 1.065 34 I HN 0.346 nan 8.210 nan 0.000 0.418 35 Y N 0.559 120.888 120.300 0.047 0.000 2.200 35 Y HA -0.289 4.261 4.550 -0.000 0.000 0.290 35 Y C 2.672 178.638 175.900 0.110 0.000 1.137 35 Y CA 1.601 59.715 58.100 0.023 0.000 1.163 35 Y CB -0.700 37.715 38.460 -0.075 0.000 0.988 35 Y HN 0.209 nan 8.280 nan 0.000 0.518 36 W N 1.067 122.405 121.300 0.064 0.000 2.350 36 W HA -0.175 4.485 4.660 -0.000 0.000 0.289 36 W C 2.044 178.543 176.519 -0.033 0.000 1.215 36 W CA 2.131 59.517 57.345 0.069 0.000 1.236 36 W CB -0.451 29.244 29.460 0.391 0.000 1.130 36 W HN -0.009 nan 8.180 nan 0.000 0.541 37 S N 0.126 115.767 115.700 -0.099 0.000 2.547 37 S HA -0.146 4.324 4.470 -0.000 0.000 0.235 37 S C 1.811 176.254 174.600 -0.262 0.000 0.980 37 S CA 1.169 59.140 58.200 -0.381 0.000 0.941 37 S CB -0.354 62.599 63.200 -0.411 0.000 0.763 37 S HN 0.278 nan 8.310 nan 0.000 0.532 38 S N 0.515 116.090 115.700 -0.207 0.000 2.357 38 S HA -0.019 4.451 4.470 -0.000 0.000 0.221 38 S C 1.399 176.076 174.600 0.129 0.000 1.031 38 S CA 1.381 59.545 58.200 -0.061 0.000 0.982 38 S CB -0.089 63.066 63.200 -0.075 0.000 0.853 38 S HN 0.928 nan 8.310 nan 0.000 0.458 39 Y N -3.448 116.716 120.300 -0.227 0.000 2.592 39 Y HA 0.538 5.087 4.550 -0.000 0.000 0.309 39 Y C 1.373 176.918 175.900 -0.591 0.000 0.928 39 Y CA -0.166 57.674 58.100 -0.433 0.000 0.941 39 Y CB -0.419 37.850 38.460 -0.317 0.000 1.422 39 Y HN 0.019 nan 8.280 nan 0.000 0.579 40 A N 1.446 123.454 122.820 -1.354 0.000 2.121 40 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 40 A C 1.742 178.871 177.584 -0.759 0.000 1.154 40 A CA 1.539 53.020 52.037 -0.927 0.000 0.679 40 A CB -1.436 17.235 19.000 -0.549 0.000 0.795 40 A HN 0.865 nan 8.150 nan 0.000 0.458 41 Y N 0.460 120.067 120.300 -1.156 0.000 2.497 41 Y HA -0.082 4.467 4.550 -0.000 0.000 0.292 41 Y C 1.861 177.521 175.900 -0.400 0.000 1.137 41 Y CA 0.961 58.334 58.100 -1.212 0.000 1.285 41 Y CB -0.430 37.087 38.460 -1.572 0.000 0.991 41 Y HN 0.414 nan 8.280 nan 0.000 0.556 42 R N 0.251 120.260 120.500 -0.818 0.000 2.334 42 R HA 0.267 4.607 4.340 -0.000 0.000 0.216 42 R C -0.219 175.942 176.300 -0.231 0.000 0.905 42 R CA 0.761 56.567 56.100 -0.490 0.000 1.064 42 R CB -0.368 29.544 30.300 -0.647 0.000 1.046 42 R HN 0.360 nan 8.270 nan 0.000 0.508 43 N N 0.073 118.665 118.700 -0.180 0.000 2.167 43 N HA 0.102 4.842 4.740 -0.000 0.000 0.234 43 N C -0.960 174.544 175.510 -0.009 0.000 1.312 43 N CA -0.434 52.571 53.050 -0.075 0.000 0.861 43 N CB 1.258 39.708 38.487 -0.063 0.000 1.217 43 N HN -0.069 nan 8.380 nan 0.000 0.504 44 R N 1.479 122.012 120.500 0.055 0.000 2.631 44 R HA 0.232 4.572 4.340 -0.000 0.000 0.289 44 R C -1.464 175.019 176.300 0.304 0.000 1.303 44 R CA -0.302 55.890 56.100 0.153 0.000 0.989 44 R CB 0.290 30.713 30.300 0.205 0.000 1.208 44 R HN -0.047 nan 8.270 nan 0.000 0.461 45 Q N 2.416 122.318 119.800 0.171 0.000 2.259 45 Q HA 0.386 4.726 4.340 -0.000 0.000 0.246 45 Q C -0.569 175.456 176.000 0.041 0.000 0.920 45 Q CA -0.311 55.609 55.803 0.196 0.000 0.895 45 Q CB 1.933 30.737 28.738 0.110 0.000 1.220 45 Q HN 0.642 nan 8.270 nan 0.000 0.439 46 c N 1.490 120.082 118.600 -0.015 0.000 2.437 46 c HA 0.488 5.057 4.570 -0.000 0.000 0.307 46 c C 1.160 175.160 174.090 -0.149 0.000 1.093 46 c CA -0.525 55.624 56.329 -0.301 0.000 1.463 46 c CB 0.024 41.969 42.510 -0.942 0.000 1.926 46 c HN 0.916 nan 8.230 nan 0.000 0.420 47 A N 1.946 124.701 122.820 -0.109 0.000 2.178 47 A HA 0.415 4.735 4.320 -0.000 0.000 0.211 47 A C 1.366 178.920 177.584 -0.050 0.000 1.157 47 A CA 0.688 52.697 52.037 -0.048 0.000 0.780 47 A CB -0.359 18.619 19.000 -0.036 0.000 0.828 47 A HN 0.943 nan 8.150 nan 0.000 0.476 48 G N -0.928 107.821 108.800 -0.086 0.000 2.670 48 G HA2 0.119 4.079 3.960 -0.000 0.000 0.233 48 G HA3 0.119 4.079 3.960 -0.000 0.000 0.233 48 G C 0.490 175.376 174.900 -0.024 0.000 1.251 48 G CA -0.051 45.016 45.100 -0.055 0.000 0.849 48 G HN 0.540 nan 8.290 nan 0.000 0.588 49 Q N 0.083 119.867 119.800 -0.026 0.000 2.297 49 Q HA -0.076 4.264 4.340 -0.000 0.000 0.204 49 Q C 2.459 178.427 176.000 -0.053 0.000 0.962 49 Q CA 0.414 56.196 55.803 -0.035 0.000 0.879 49 Q CB -0.125 28.592 28.738 -0.035 0.000 0.947 49 Q HN 0.505 nan 8.270 nan 0.000 0.462 50 L N -0.589 120.615 121.223 -0.031 0.000 1.994 50 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 50 L C 1.726 178.520 176.870 -0.125 0.000 1.071 50 L CA 1.860 56.667 54.840 -0.055 0.000 0.745 50 L CB -0.517 41.558 42.059 0.028 0.000 0.892 50 L HN 0.128 nan 8.230 nan 0.000 0.431 51 Y N -0.923 119.220 120.300 -0.261 0.000 2.439 51 Y HA -0.110 4.440 4.550 -0.000 0.000 0.292 51 Y C 2.956 178.699 175.900 -0.261 0.000 1.130 51 Y CA 1.193 59.095 58.100 -0.330 0.000 1.254 51 Y CB -0.640 37.629 38.460 -0.317 0.000 1.000 51 Y HN 0.364 nan 8.280 nan 0.000 0.554 52 S N -1.027 114.635 115.700 -0.063 0.000 2.355 52 S HA -0.186 4.284 4.470 -0.000 0.000 0.222 52 S C 2.145 176.634 174.600 -0.185 0.000 1.031 52 S CA 2.058 60.210 58.200 -0.080 0.000 0.993 52 S CB -0.531 62.640 63.200 -0.048 0.000 0.859 52 S HN 0.456 nan 8.310 nan 0.000 0.453 53 T N 3.046 117.447 114.554 -0.255 0.000 2.674 53 T HA 0.008 4.358 4.350 -0.000 0.000 0.265 53 T C 1.768 175.979 174.700 -0.815 0.000 1.039 53 T CA 1.620 63.493 62.100 -0.377 0.000 1.150 53 T CB -0.542 68.144 68.868 -0.304 0.000 0.864 53 T HN 0.330 nan 8.240 nan 0.000 0.427 54 L N 0.496 121.139 121.223 -0.966 0.000 1.990 54 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 54 L C 2.533 178.927 176.870 -0.794 0.000 1.072 54 L CA 1.381 55.416 54.840 -1.342 0.000 0.755 54 L CB -0.708 40.432 42.059 -1.532 0.000 0.889 54 L HN 0.262 nan 8.230 nan 0.000 0.432 55 L N -0.297 120.682 121.223 -0.406 0.000 2.127 55 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 55 L C 2.756 179.614 176.870 -0.021 0.000 1.089 55 L CA 1.423 56.238 54.840 -0.043 0.000 0.757 55 L CB -0.598 41.493 42.059 0.053 0.000 0.899 55 L HN 0.412 nan 8.230 nan 0.000 0.434 56 S N -0.675 114.953 115.700 -0.119 0.000 2.555 56 S HA -0.096 4.374 4.470 -0.000 0.000 0.230 56 S C 1.689 176.391 174.600 0.171 0.000 0.978 56 S CA 0.349 58.553 58.200 0.006 0.000 0.934 56 S CB -0.473 62.718 63.200 -0.015 0.000 0.766 56 S HN 0.265 nan 8.310 nan 0.000 0.533 57 F N 2.447 122.417 119.950 0.032 0.000 2.546 57 F HA 0.238 4.764 4.527 -0.000 0.000 0.298 57 F C 2.368 178.212 175.800 0.072 0.000 1.120 57 F CA -0.117 57.911 58.000 0.047 0.000 1.456 57 F CB -0.963 38.075 39.000 0.063 0.000 1.088 57 F HN 0.343 nan 8.300 nan 0.000 0.572 58 R N 0.719 121.373 120.500 0.256 0.000 2.127 58 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 58 R C 1.611 177.978 176.300 0.111 0.000 1.134 58 R CA 1.848 58.048 56.100 0.167 0.000 0.975 58 R CB -0.252 30.131 30.300 0.138 0.000 0.865 58 R HN 0.095 nan 8.270 nan 0.000 0.447 59 D N 0.658 121.126 120.400 0.114 0.000 2.144 59 D HA -0.139 4.500 4.640 -0.000 0.000 0.200 59 D C 1.267 177.599 176.300 0.054 0.000 0.978 59 D CA 1.179 55.222 54.000 0.071 0.000 0.833 59 D CB -0.256 40.586 40.800 0.070 0.000 0.961 59 D HN 0.347 nan 8.370 nan 0.000 0.470 60 D N 0.690 121.135 120.400 0.075 0.000 2.183 60 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 60 D C 1.997 178.293 176.300 -0.008 0.000 0.969 60 D CA 0.758 54.763 54.000 0.008 0.000 0.842 60 D CB 0.017 40.795 40.800 -0.037 0.000 0.957 60 D HN 0.108 nan 8.370 nan 0.000 0.484 61 A N 1.781 124.646 122.820 0.075 0.000 1.858 61 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 61 A C 2.081 179.730 177.584 0.109 0.000 1.190 61 A CA 1.150 53.285 52.037 0.163 0.000 0.617 61 A CB -0.349 18.783 19.000 0.220 0.000 0.827 61 A HN 0.027 nan 8.150 nan 0.000 0.443 62 E N -0.275 119.952 120.200 0.045 0.000 2.160 62 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 62 E C 1.989 178.583 176.600 -0.010 0.000 0.991 62 E CA 1.035 57.441 56.400 0.009 0.000 0.810 62 E CB -0.408 29.287 29.700 -0.010 0.000 0.742 62 E HN 0.665 nan 8.360 nan 0.000 0.466 63 L N 0.386 121.590 121.223 -0.032 0.000 2.156 63 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 63 L C 2.189 178.996 176.870 -0.104 0.000 1.095 63 L CA 0.707 55.515 54.840 -0.054 0.000 0.770 63 L CB 0.162 42.190 42.059 -0.052 0.000 0.914 63 L HN -0.049 nan 8.230 nan 0.000 0.439 64 V N -1.539 118.246 119.914 -0.215 0.000 2.685 64 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 64 V C 1.363 177.178 176.094 -0.464 0.000 1.054 64 V CA 1.174 63.224 62.300 -0.418 0.000 1.076 64 V CB -0.143 31.242 31.823 -0.730 0.000 0.725 64 V HN 0.301 nan 8.190 nan 0.000 0.467 65 F N -1.130 118.757 119.950 -0.106 0.000 2.653 65 F HA 0.407 4.934 4.527 -0.000 0.000 0.304 65 F C 1.331 177.088 175.800 -0.072 0.000 1.092 65 F CA -0.104 57.755 58.000 -0.234 0.000 1.279 65 F CB -0.032 38.733 39.000 -0.393 0.000 1.044 65 F HN -0.048 nan 8.300 nan 0.000 0.564 66 I N -1.526 119.097 120.570 0.089 0.000 4.889 66 I HA -0.440 3.730 4.170 -0.000 0.000 0.039 66 I C 0.371 176.509 176.117 0.035 0.000 0.635 66 I CA 1.655 62.994 61.300 0.065 0.000 0.303 66 I CB -0.836 37.223 38.000 0.097 0.000 0.372 66 I HN 0.045 nan 8.210 nan 0.000 0.151 67 D N 2.213 122.634 120.400 0.035 0.000 2.473 67 D HA 0.425 5.065 4.640 -0.000 0.000 0.226 67 D C 0.915 177.180 176.300 -0.058 0.000 1.089 67 D CA -0.211 53.780 54.000 -0.016 0.000 0.883 67 D CB 0.688 41.486 40.800 -0.003 0.000 1.029 67 D HN 0.495 nan 8.370 nan 0.000 0.517 68 I N 1.303 121.793 120.570 -0.134 0.000 2.546 68 I HA -0.059 4.111 4.170 -0.000 0.000 0.255 68 I C 2.091 178.035 176.117 -0.289 0.000 1.163 68 I CA 0.294 61.457 61.300 -0.228 0.000 1.457 68 I CB 0.002 37.811 38.000 -0.318 0.000 1.092 68 I HN 0.104 nan 8.210 nan 0.000 0.434 69 R N 2.078 122.400 120.500 -0.297 0.000 2.070 69 R HA -0.255 4.084 4.340 -0.000 0.000 0.232 69 R C 2.294 178.528 176.300 -0.111 0.000 1.138 69 R CA 2.290 58.297 56.100 -0.155 0.000 0.936 69 R CB -0.513 29.755 30.300 -0.054 0.000 0.839 69 R HN 0.504 nan 8.270 nan 0.000 0.429 70 E N -0.221 119.939 120.200 -0.068 0.000 2.204 70 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 70 E C 1.685 178.275 176.600 -0.016 0.000 0.989 70 E CA 1.024 57.406 56.400 -0.030 0.000 0.824 70 E CB -0.245 29.454 29.700 -0.001 0.000 0.756 70 E HN 0.374 nan 8.360 nan 0.000 0.477 71 L N -0.530 120.675 121.223 -0.031 0.000 2.131 71 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 71 L C 2.113 179.012 176.870 0.048 0.000 1.087 71 L CA 1.170 55.999 54.840 -0.018 0.000 0.767 71 L CB -0.445 41.557 42.059 -0.095 0.000 0.917 71 L HN 0.093 nan 8.230 nan 0.000 0.441 72 V N -0.139 119.815 119.914 0.067 0.000 2.407 72 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 72 V C 2.568 178.866 176.094 0.340 0.000 1.055 72 V CA 1.809 64.284 62.300 0.292 0.000 1.049 72 V CB -0.614 31.246 31.823 0.062 0.000 0.662 72 V HN 0.455 nan 8.190 nan 0.000 0.455 73 K N -0.090 120.312 120.400 0.002 0.000 2.057 73 K HA -0.093 4.226 4.320 -0.000 0.000 0.207 73 K C 0.974 177.732 176.600 0.264 0.000 1.049 73 K CA 0.763 57.109 56.287 0.099 0.000 0.931 73 K CB -0.270 32.222 32.500 -0.013 0.000 0.714 73 K HN 0.449 nan 8.250 nan 0.000 0.440 77 W N 1.529 122.740 121.300 -0.148 0.000 2.611 77 W HA -0.090 4.570 4.660 -0.000 0.000 0.251 77 W C 1.617 178.027 176.519 -0.182 0.000 1.265 77 W CA 1.085 58.303 57.345 -0.210 0.000 1.295 77 W CB 0.033 29.220 29.460 -0.456 0.000 1.129 77 W HN 0.344 nan 8.180 nan 0.000 0.630 78 D N -0.874 119.525 120.400 -0.001 0.000 2.348 78 D HA -0.122 4.517 4.640 -0.000 0.000 0.216 78 D C 0.004 176.305 176.300 0.003 0.000 0.970 78 D CA 0.885 54.881 54.000 -0.008 0.000 0.889 78 D CB -0.274 40.508 40.800 -0.030 0.000 0.912 78 D HN 0.035 nan 8.370 nan 0.000 0.524 79 D N 0.118 120.506 120.400 -0.021 0.000 2.408 79 D HA 0.138 4.777 4.640 -0.000 0.000 0.261 79 D C 1.089 177.369 176.300 -0.032 0.000 1.190 79 D CA -0.662 53.322 54.000 -0.027 0.000 0.910 79 D CB 1.578 42.349 40.800 -0.048 0.000 1.097 79 D HN -0.240 nan 8.370 nan 0.000 0.522 80 V N 3.991 123.920 119.914 0.025 0.000 2.287 80 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 80 V C 2.398 178.497 176.094 0.008 0.000 1.053 80 V CA 1.280 63.611 62.300 0.052 0.000 1.027 80 V CB -0.293 31.604 31.823 0.124 0.000 0.646 80 V HN 0.477 nan 8.190 nan 0.000 0.447 81 K N -0.015 120.387 120.400 0.002 0.000 2.044 81 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 81 K C 1.944 178.528 176.600 -0.026 0.000 1.049 81 K CA 2.033 58.317 56.287 -0.004 0.000 0.927 81 K CB -0.711 31.785 32.500 -0.006 0.000 0.713 81 K HN 0.527 nan 8.250 nan 0.000 0.443 82 D N 0.057 120.427 120.400 -0.050 0.000 2.149 82 D HA -0.088 4.551 4.640 -0.000 0.000 0.201 82 D C 1.835 178.068 176.300 -0.112 0.000 0.972 82 D CA 0.715 54.673 54.000 -0.069 0.000 0.835 82 D CB -0.055 40.700 40.800 -0.076 0.000 0.966 82 D HN 0.095 nan 8.370 nan 0.000 0.476 83 C N 0.313 119.509 119.300 -0.173 0.000 2.413 83 C HA -0.024 4.436 4.460 -0.000 0.000 0.276 83 C C 2.878 177.775 174.990 -0.154 0.000 1.248 83 C CA 1.065 59.914 59.018 -0.281 0.000 1.742 83 C CB -1.199 26.275 27.740 -0.442 0.000 2.017 83 C HN 0.457 nan 8.230 nan 0.000 0.481 84 A N 0.112 122.891 122.820 -0.068 0.000 1.933 84 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 84 A C 2.086 179.673 177.584 0.005 0.000 1.175 84 A CA 1.605 53.638 52.037 -0.008 0.000 0.628 84 A CB -0.426 18.587 19.000 0.022 0.000 0.814 84 A HN 0.556 nan 8.150 nan 0.000 0.444 85 E N -0.049 120.145 120.200 -0.011 0.000 2.077 85 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 85 E C 1.910 178.523 176.600 0.021 0.000 0.989 85 E CA 0.974 57.375 56.400 0.003 0.000 0.800 85 E CB -0.383 29.311 29.700 -0.011 0.000 0.746 85 E HN 0.722 nan 8.360 nan 0.000 0.452 86 I N 0.670 121.241 120.570 0.002 0.000 2.179 86 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 86 I C 2.358 178.580 176.117 0.176 0.000 1.088 86 I CA 0.806 62.136 61.300 0.051 0.000 1.357 86 I CB -0.177 37.809 38.000 -0.024 0.000 1.051 86 I HN 0.050 nan 8.210 nan 0.000 0.409 87 I N 0.309 120.949 120.570 0.116 0.000 2.208 87 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 87 I C 2.379 178.671 176.117 0.290 0.000 1.097 87 I CA 1.450 62.886 61.300 0.228 0.000 1.363 87 I CB -0.457 37.615 38.000 0.120 0.000 1.051 87 I HN 0.170 nan 8.210 nan 0.000 0.413 88 R N -0.277 120.319 120.500 0.159 0.000 2.328 88 R HA -0.099 4.241 4.340 -0.000 0.000 0.207 88 R C 2.226 178.584 176.300 0.097 0.000 1.056 88 R CA 0.652 56.821 56.100 0.113 0.000 1.016 88 R CB -0.454 29.884 30.300 0.062 0.000 0.872 88 R HN 0.465 nan 8.270 nan 0.000 0.471 89 C N -0.559 118.812 119.300 0.120 0.000 2.446 89 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 89 C C 2.094 177.056 174.990 -0.048 0.000 1.275 89 C CA 0.510 59.527 59.018 -0.002 0.000 1.727 89 C CB -0.644 27.050 27.740 -0.077 0.000 2.010 89 C HN 0.457 nan 8.230 nan 0.000 0.486 90 Y N 0.421 120.765 120.300 0.074 0.000 2.231 90 Y HA 0.239 4.789 4.550 -0.000 0.000 0.294 90 Y C 1.215 177.099 175.900 -0.026 0.000 1.120 90 Y CA 0.762 58.880 58.100 0.030 0.000 1.141 90 Y CB -0.154 38.352 38.460 0.078 0.000 1.022 90 Y HN 0.131 nan 8.280 nan 0.000 0.523 91 I N 1.759 122.438 120.570 0.183 0.000 2.503 91 I HA 0.202 4.372 4.170 -0.000 0.000 0.277 91 I C -2.056 174.097 176.117 0.059 0.000 1.078 91 I CA -1.643 59.701 61.300 0.075 0.000 1.184 91 I CB 1.360 39.397 38.000 0.061 0.000 1.353 91 I HN -0.032 nan 8.210 nan 0.000 0.490 92 P HA 0.005 nan 4.420 nan 0.000 0.217 92 P C 0.034 177.341 177.300 0.010 0.000 1.154 92 P CA 0.942 64.053 63.100 0.018 0.000 0.841 92 P CB 0.175 31.875 31.700 -0.000 0.000 0.788 93 D N -0.355 120.045 120.400 0.000 0.000 2.362 93 D HA -0.009 4.631 4.640 -0.000 0.000 0.242 93 D C 1.262 177.559 176.300 -0.005 0.000 1.132 93 D CA 0.083 54.080 54.000 -0.006 0.000 0.907 93 D CB 0.666 41.458 40.800 -0.014 0.000 1.195 93 D HN -0.025 nan 8.370 nan 0.000 0.429 94 E N 0.848 121.045 120.200 -0.006 0.000 2.158 94 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 94 E C 0.476 177.061 176.600 -0.026 0.000 0.982 94 E CA 0.902 57.297 56.400 -0.008 0.000 0.823 94 E CB -0.175 29.525 29.700 0.000 0.000 0.766 94 E HN 0.523 nan 8.360 nan 0.000 0.468 95 Q N 1.637 121.420 119.800 -0.029 0.000 2.348 95 Q HA 0.248 4.588 4.340 -0.000 0.000 0.251 95 Q C -0.559 175.415 176.000 -0.043 0.000 1.113 95 Q CA -0.023 55.755 55.803 -0.042 0.000 0.902 95 Q CB -0.407 28.309 28.738 -0.036 0.000 1.333 95 Q HN 0.188 nan 8.270 nan 0.000 0.457 96 K N 1.368 121.735 120.400 -0.055 0.000 2.098 96 K HA 0.605 4.925 4.320 -0.000 0.000 0.258 96 K C 0.477 177.038 176.600 -0.065 0.000 0.973 96 K CA -0.399 55.854 56.287 -0.057 0.000 0.898 96 K CB 1.592 34.054 32.500 -0.064 0.000 1.057 96 K HN 0.738 nan 8.250 nan 0.000 0.447 97 T N -1.682 112.832 114.554 -0.067 0.000 2.899 97 T HA 0.206 4.556 4.350 -0.000 0.000 0.284 97 T C 1.307 175.954 174.700 -0.089 0.000 1.004 97 T CA -0.777 61.281 62.100 -0.070 0.000 1.043 97 T CB 0.731 69.560 68.868 -0.065 0.000 1.013 97 T HN 0.650 nan 8.240 nan 0.000 0.518 98 I N 0.472 120.991 120.570 -0.085 0.000 2.315 98 I HA -0.159 4.011 4.170 -0.000 0.000 0.251 98 I C 2.830 178.855 176.117 -0.152 0.000 1.125 98 I CA 1.387 62.622 61.300 -0.108 0.000 1.392 98 I CB -0.164 37.788 38.000 -0.080 0.000 1.065 98 I HN 0.787 nan 8.210 nan 0.000 0.424 99 R N 0.642 121.065 120.500 -0.128 0.000 2.073 99 R HA -0.169 4.171 4.340 -0.000 0.000 0.229 99 R C 2.081 178.284 176.300 -0.162 0.000 1.120 99 R CA 1.604 57.617 56.100 -0.144 0.000 0.967 99 R CB -0.135 30.101 30.300 -0.106 0.000 0.862 99 R HN 0.436 nan 8.270 nan 0.000 0.436 100 E N 0.224 120.341 120.200 -0.137 0.000 2.106 100 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 100 E C 1.975 178.507 176.600 -0.114 0.000 0.984 100 E CA 1.393 57.715 56.400 -0.131 0.000 0.806 100 E CB -0.055 29.587 29.700 -0.097 0.000 0.750 100 E HN 0.390 nan 8.360 nan 0.000 0.458 101 I N 0.788 121.277 120.570 -0.135 0.000 2.252 101 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 101 I C 2.283 178.278 176.117 -0.203 0.000 1.102 101 I CA 0.837 62.051 61.300 -0.142 0.000 1.385 101 I CB -0.084 37.823 38.000 -0.156 0.000 1.064 101 I HN -0.010 nan 8.210 nan 0.000 0.414 102 S N 0.790 116.273 115.700 -0.362 0.000 2.368 102 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 102 S C 2.303 176.746 174.600 -0.262 0.000 1.029 102 S CA 1.159 58.955 58.200 -0.674 0.000 0.988 102 S CB -0.425 62.205 63.200 -0.949 0.000 0.838 102 S HN 0.529 nan 8.310 nan 0.000 0.462 103 A N 1.862 124.604 122.820 -0.130 0.000 1.892 103 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 103 A C 2.087 179.814 177.584 0.240 0.000 1.188 103 A CA 1.484 53.542 52.037 0.035 0.000 0.631 103 A CB -0.849 18.072 19.000 -0.131 0.000 0.822 103 A HN 0.485 nan 8.150 nan 0.000 0.447 104 I N -0.439 120.239 120.570 0.180 0.000 2.179 104 I HA -0.272 3.897 4.170 -0.000 0.000 0.242 104 I C 2.321 178.551 176.117 0.190 0.000 1.088 104 I CA 1.481 62.915 61.300 0.222 0.000 1.357 104 I CB -0.363 37.720 38.000 0.138 0.000 1.051 104 I HN 0.327 nan 8.210 nan 0.000 0.409 105 I N 0.588 121.256 120.570 0.163 0.000 2.252 105 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 105 I C 2.719 179.027 176.117 0.318 0.000 1.102 105 I CA 1.500 62.953 61.300 0.256 0.000 1.385 105 I CB -0.975 37.223 38.000 0.330 0.000 1.064 105 I HN 0.250 nan 8.210 nan 0.000 0.414 106 G N 1.395 110.386 108.800 0.320 0.000 2.446 106 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.217 106 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.217 106 G C 1.686 176.734 174.900 0.246 0.000 1.168 106 G CA 0.967 46.262 45.100 0.324 0.000 0.771 106 G HN 0.300 nan 8.290 nan 0.000 0.551 107 L N 0.347 121.698 121.223 0.214 0.000 2.046 107 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 107 L C 2.722 179.682 176.870 0.151 0.000 1.077 107 L CA 1.762 56.676 54.840 0.123 0.000 0.747 107 L CB -0.678 41.332 42.059 -0.082 0.000 0.896 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 C N -0.393 119.002 119.300 0.157 0.000 2.435 108 C HA 0.023 4.483 4.460 -0.000 0.000 0.279 108 C C 2.983 177.979 174.990 0.009 0.000 1.321 108 C CA 0.532 59.619 59.018 0.114 0.000 1.752 108 C CB -1.493 26.335 27.740 0.146 0.000 1.959 108 C HN 0.723 nan 8.230 nan 0.000 0.500 109 A N -1.094 121.748 122.820 0.036 0.000 1.968 109 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 109 A C 1.933 179.462 177.584 -0.091 0.000 1.169 109 A CA 1.311 53.286 52.037 -0.104 0.000 0.638 109 A CB -0.805 18.121 19.000 -0.124 0.000 0.812 109 A HN 0.663 nan 8.150 nan 0.000 0.446 110 Y N 0.536 120.787 120.300 -0.083 0.000 2.200 110 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 110 Y C 2.629 178.450 175.900 -0.131 0.000 1.137 110 Y CA 1.216 59.259 58.100 -0.096 0.000 1.163 110 Y CB -0.383 38.049 38.460 -0.047 0.000 0.988 110 Y HN 0.303 nan 8.280 nan 0.000 0.518 111 A N 0.483 123.281 122.820 -0.036 0.000 1.940 111 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 111 A C 2.373 179.814 177.584 -0.238 0.000 1.176 111 A CA 1.931 53.822 52.037 -0.242 0.000 0.631 111 A CB -1.462 17.135 19.000 -0.671 0.000 0.814 111 A HN 0.600 nan 8.150 nan 0.000 0.446 112 A N -1.202 121.473 122.820 -0.241 0.000 1.930 112 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 112 A C 2.284 179.750 177.584 -0.197 0.000 1.175 112 A CA 2.182 54.102 52.037 -0.195 0.000 0.627 112 A CB -1.041 17.839 19.000 -0.199 0.000 0.815 112 A HN 0.432 nan 8.150 nan 0.000 0.443 113 T N -1.817 112.548 114.554 -0.316 0.000 2.812 113 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 113 T C 1.779 176.270 174.700 -0.347 0.000 1.042 113 T CA 1.401 63.270 62.100 -0.386 0.000 1.140 113 T CB -0.416 68.087 68.868 -0.609 0.000 0.870 113 T HN 0.536 nan 8.240 nan 0.000 0.445 114 Y N 0.209 120.151 120.300 -0.597 0.000 2.128 114 Y HA -0.196 4.354 4.550 -0.000 0.000 0.284 114 Y C 1.664 177.221 175.900 -0.571 0.000 1.154 114 Y CA 1.304 59.007 58.100 -0.661 0.000 1.149 114 Y CB -0.270 37.696 38.460 -0.824 0.000 0.976 114 Y HN 0.276 nan 8.280 nan 0.000 0.505 115 W N 0.407 121.603 121.300 -0.173 0.000 3.077 115 W HA 0.257 4.917 4.660 0.000 0.000 0.266 115 W C 1.530 177.945 176.519 -0.173 0.000 1.300 115 W CA 0.215 57.458 57.345 -0.171 0.000 1.586 115 W CB -0.412 28.945 29.460 -0.171 0.000 1.103 115 W HN 0.050 nan 8.180 nan 0.000 0.652 116 G N 0.631 109.432 108.800 0.001 0.000 2.634 116 G HA2 0.406 4.366 3.960 -0.000 0.000 0.255 116 G HA3 0.406 4.366 3.960 -0.000 0.000 0.255 116 G C 0.286 175.125 174.900 -0.102 0.000 1.205 116 G CA -0.092 44.994 45.100 -0.022 0.000 0.884 116 G HN 0.109 nan 8.290 nan 0.000 0.549 117 G N -1.295 107.390 108.800 -0.191 0.000 2.568 117 G HA2 0.447 4.407 3.960 -0.000 0.000 0.293 117 G HA3 0.447 4.407 3.960 -0.000 0.000 0.293 117 G C 0.262 174.979 174.900 -0.305 0.000 1.347 117 G CA -0.281 44.614 45.100 -0.342 0.000 1.039 117 G HN 0.476 nan 8.290 nan 0.000 0.523 118 E N -0.826 119.178 120.200 -0.328 0.000 2.385 118 E HA 0.114 4.464 4.350 -0.000 0.000 0.194 118 E C 0.471 176.936 176.600 -0.225 0.000 1.013 118 E CA 0.995 57.252 56.400 -0.238 0.000 0.866 118 E CB 0.472 30.063 29.700 -0.181 0.000 0.832 118 E HN 0.556 nan 8.360 nan 0.000 0.500 119 D N -1.660 118.534 120.400 -0.343 0.000 2.516 119 D HA 0.049 4.689 4.640 -0.000 0.000 0.241 119 D C 0.400 176.477 176.300 -0.372 0.000 1.246 119 D CA -0.187 53.675 54.000 -0.231 0.000 0.808 119 D CB 0.125 40.862 40.800 -0.105 0.000 1.147 119 D HN 0.233 nan 8.370 nan 0.000 0.527 120 H N -2.165 116.603 119.070 -0.503 0.000 2.932 120 H HA 0.449 5.005 4.556 -0.000 0.000 0.307 120 H C -3.481 171.468 175.328 -0.632 0.000 1.391 120 H CA -1.785 53.760 56.048 -0.838 0.000 1.130 120 H CB 0.805 30.318 29.762 -0.415 0.000 1.836 120 H HN -0.272 nan 8.280 nan 0.000 0.522 121 P HA 0.202 nan 4.420 nan 0.000 0.280 121 P C -0.200 177.175 177.300 0.124 0.000 1.272 121 P CA -0.081 63.004 63.100 -0.025 0.000 0.819 121 P CB 1.885 33.614 31.700 0.048 0.000 1.122 122 T N -3.800 110.810 114.554 0.093 0.000 2.926 122 T HA 0.306 4.656 4.350 -0.000 0.000 0.289 122 T C 1.266 175.999 174.700 0.056 0.000 1.054 122 T CA -0.483 61.674 62.100 0.094 0.000 1.015 122 T CB 0.540 69.474 68.868 0.109 0.000 1.167 122 T HN 0.179 nan 8.240 nan 0.000 0.526 123 S N 1.200 116.923 115.700 0.038 0.000 2.374 123 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 123 S C 1.939 176.542 174.600 0.005 0.000 1.037 123 S CA 1.507 59.728 58.200 0.036 0.000 1.024 123 S CB -0.636 62.576 63.200 0.019 0.000 0.861 123 S HN 0.750 nan 8.310 nan 0.000 0.456 124 N N 1.351 119.997 118.700 -0.090 0.000 2.142 124 N HA -0.049 4.690 4.740 -0.000 0.000 0.186 124 N C 2.076 177.463 175.510 -0.205 0.000 1.023 124 N CA 1.439 54.336 53.050 -0.255 0.000 0.852 124 N CB -0.605 37.434 38.487 -0.746 0.000 0.998 124 N HN 0.568 nan 8.380 nan 0.000 0.424 125 S N 0.567 116.225 115.700 -0.069 0.000 2.383 125 S HA -0.017 4.452 4.470 -0.000 0.000 0.227 125 S C 2.099 176.647 174.600 -0.087 0.000 1.026 125 S CA 0.598 58.764 58.200 -0.055 0.000 0.981 125 S CB -0.634 62.573 63.200 0.012 0.000 0.818 125 S HN 0.224 nan 8.310 nan 0.000 0.472 126 L N 1.598 122.797 121.223 -0.039 0.000 2.046 126 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 126 L C 2.551 179.276 176.870 -0.243 0.000 1.077 126 L CA 1.356 56.133 54.840 -0.106 0.000 0.747 126 L CB -0.850 41.248 42.059 0.065 0.000 0.896 126 L HN 0.302 nan 8.230 nan 0.000 0.432 127 N N 0.298 119.019 118.700 0.035 0.000 2.272 127 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 127 N C 1.812 177.438 175.510 0.193 0.000 1.014 127 N CA 1.362 54.553 53.050 0.234 0.000 0.870 127 N CB -0.279 38.374 38.487 0.277 0.000 0.975 127 N HN 0.331 nan 8.380 nan 0.000 0.433 128 A N 0.699 123.540 122.820 0.034 0.000 1.933 128 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 128 A C 2.167 179.766 177.584 0.026 0.000 1.175 128 A CA 0.946 52.999 52.037 0.027 0.000 0.628 128 A CB -0.634 18.191 19.000 -0.292 0.000 0.814 128 A HN 0.252 nan 8.150 nan 0.000 0.444 129 L N -1.348 119.773 121.223 -0.169 0.000 2.046 129 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 129 L C 1.956 178.740 176.870 -0.142 0.000 1.077 129 L CA 1.942 56.642 54.840 -0.233 0.000 0.747 129 L CB -0.775 40.998 42.059 -0.477 0.000 0.896 129 L HN 0.350 nan 8.230 nan 0.000 0.432 130 F N -1.425 118.611 119.950 0.143 0.000 2.416 130 F HA 0.105 4.632 4.527 -0.000 0.000 0.296 130 F C 1.562 177.444 175.800 0.136 0.000 1.099 130 F CA -0.308 57.769 58.000 0.127 0.000 1.427 130 F CB -1.292 37.769 39.000 0.102 0.000 1.079 130 F HN -0.232 nan 8.300 nan 0.000 0.536 137 N N 0.596 119.260 118.700 -0.059 0.000 2.530 137 N HA 0.293 5.033 4.740 -0.000 0.000 0.283 137 N C 0.696 176.332 175.510 0.209 0.000 1.238 137 N CA -0.510 52.625 53.050 0.142 0.000 0.971 137 N CB 0.285 38.853 38.487 0.135 0.000 1.195 137 N HN 0.607 nan 8.380 nan 0.000 0.583 138 Y N -1.675 118.749 120.300 0.208 0.000 2.293 138 Y HA 0.080 4.630 4.550 -0.000 0.000 0.291 138 Y C 1.613 177.615 175.900 0.170 0.000 1.137 138 Y CA 0.634 58.903 58.100 0.281 0.000 1.202 138 Y CB -1.154 37.400 38.460 0.157 0.000 0.990 138 Y HN 0.179 nan 8.280 nan 0.000 0.537 139 V N 1.410 120.971 119.914 -0.589 0.000 2.515 139 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 139 V C 1.833 177.814 176.094 -0.187 0.000 1.058 139 V CA 2.118 64.155 62.300 -0.438 0.000 1.064 139 V CB -0.596 30.934 31.823 -0.487 0.000 0.675 139 V HN 0.386 nan 8.190 nan 0.000 0.461 140 D N -0.830 119.456 120.400 -0.191 0.000 2.149 140 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 140 D C 2.029 178.230 176.300 -0.164 0.000 0.972 140 D CA 1.237 55.112 54.000 -0.208 0.000 0.835 140 D CB -0.215 40.401 40.800 -0.307 0.000 0.966 140 D HN 0.509 nan 8.370 nan 0.000 0.476 141 Y N 1.299 121.615 120.300 0.027 0.000 2.293 141 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 141 Y C 2.053 177.999 175.900 0.077 0.000 1.137 141 Y CA 0.701 58.839 58.100 0.063 0.000 1.202 141 Y CB -0.468 38.033 38.460 0.068 0.000 0.990 141 Y HN -0.052 nan 8.280 nan 0.000 0.537 142 N N -0.067 118.735 118.700 0.169 0.000 2.244 142 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 142 N C 1.756 177.375 175.510 0.181 0.000 1.016 142 N CA 1.185 54.322 53.050 0.145 0.000 0.866 142 N CB -0.297 38.230 38.487 0.066 0.000 0.980 142 N HN 0.333 nan 8.380 nan 0.000 0.430 143 I N -0.268 120.359 120.570 0.095 0.000 2.235 143 I HA -0.126 4.044 4.170 -0.000 0.000 0.241 143 I C 1.822 177.983 176.117 0.072 0.000 1.085 143 I CA 0.559 61.893 61.300 0.055 0.000 1.378 143 I CB -0.095 37.896 38.000 -0.015 0.000 1.076 143 I HN 0.018 nan 8.210 nan 0.000 0.415 144 I N 0.680 121.292 120.570 0.069 0.000 2.700 144 I HA -0.289 3.881 4.170 -0.000 0.000 0.261 144 I C 2.075 178.294 176.117 0.169 0.000 1.219 144 I CA 1.162 62.504 61.300 0.069 0.000 1.463 144 I CB -0.556 37.472 38.000 0.046 0.000 1.092 144 I HN 0.129 nan 8.210 nan 0.000 0.452 145 F N 1.635 121.626 119.950 0.068 0.000 2.250 145 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 145 F C 2.187 178.015 175.800 0.047 0.000 1.077 145 F CA 1.397 59.436 58.000 0.066 0.000 1.348 145 F CB -0.357 38.682 39.000 0.065 0.000 1.040 145 F HN 0.035 nan 8.300 nan 0.000 0.509 146 R N 0.954 121.406 120.500 -0.079 0.000 2.280 146 R HA 0.025 4.364 4.340 -0.000 0.000 0.207 146 R C 0.820 177.037 176.300 -0.139 0.000 1.043 146 R CA 0.432 56.428 56.100 -0.174 0.000 1.006 146 R CB -0.714 29.555 30.300 -0.052 0.000 0.885 146 R HN 0.346 nan 8.270 nan 0.000 0.467 149 N N 0.000 118.500 118.700 -0.334 0.000 1.763 149 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 149 N CA 0.000 52.833 53.050 -0.361 0.000 0.885 149 N CB 0.000 38.356 38.487 -0.218 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667