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 2gpc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFSIPPLPWG YDGLAAKGLS KQQVTLHYDK HHQGYVTKLN AAAQTNSALA DATA SEQUENCE TKSIEEIIRT EKGPIFNLAA QIFNHTFYWE SMXPNGGGEP TGKVADEINA DATA SEQUENCE SFGSFAKFKE EFTNVAVGHF GSGWAWLVKD TNSGKLKVYQ THDAGCPLTE DATA SEQUENCE PNLKPLLTCD VWEHAYYVDY KNDRAAYVQT FWNVVNWKNV ERQL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.161 55.300 -0.232 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 F N 1.527 121.479 119.950 0.003 0.000 2.484 2 F HA 0.463 4.984 4.527 -0.010 0.000 0.360 2 F C 0.941 176.735 175.800 -0.010 0.000 1.101 2 F CA 0.262 58.264 58.000 0.003 0.000 1.251 2 F CB 0.758 39.764 39.000 0.009 0.000 1.132 2 F HN 0.492 nan 8.300 nan 0.000 0.570 3 S N 3.639 119.446 115.700 0.178 0.000 2.697 3 S HA 0.903 5.371 4.470 -0.004 0.000 0.289 3 S C -0.844 173.788 174.600 0.055 0.000 1.149 3 S CA -1.019 57.227 58.200 0.077 0.000 0.850 3 S CB 1.901 65.124 63.200 0.037 0.000 1.151 3 S HN 0.601 nan 8.310 nan 0.000 0.491 4 I N -1.711 118.849 120.570 -0.017 0.000 2.646 4 I HA 0.728 4.895 4.170 -0.004 0.000 0.299 4 I C -2.933 173.194 176.117 0.018 0.000 1.036 4 I CA -2.715 58.566 61.300 -0.030 0.000 1.074 4 I CB 1.245 39.103 38.000 -0.236 0.000 1.258 4 I HN 0.387 nan 8.210 nan 0.000 0.430 5 P HA 0.310 nan 4.420 nan 0.000 0.272 5 P C -2.521 174.790 177.300 0.019 0.000 1.223 5 P CA -0.817 62.296 63.100 0.023 0.000 0.784 5 P CB -0.377 31.333 31.700 0.015 0.000 0.923 6 P HA 0.061 nan 4.420 nan 0.000 0.270 6 P C -0.089 176.902 177.300 -0.516 0.000 1.223 6 P CA -0.118 62.811 63.100 -0.286 0.000 0.785 6 P CB 0.420 31.954 31.700 -0.277 0.000 0.923 7 L N 2.884 123.493 121.223 -1.024 0.000 2.615 7 L HA -0.082 4.256 4.340 -0.004 0.000 0.284 7 L C -0.951 175.322 176.870 -0.995 0.000 1.237 7 L CA -0.761 53.302 54.840 -1.296 0.000 0.905 7 L CB -0.473 40.562 42.059 -1.707 0.000 1.149 7 L HN 0.358 nan 8.230 nan 0.000 0.499 8 P HA -0.131 nan 4.420 nan 0.000 0.220 8 P C 0.610 177.609 177.300 -0.501 0.000 1.148 8 P CA 1.353 64.061 63.100 -0.653 0.000 0.803 8 P CB 0.111 31.516 31.700 -0.492 0.000 0.782 9 W N -2.542 118.640 121.300 -0.197 0.000 2.499 9 W HA 0.616 5.274 4.660 -0.003 0.000 0.362 9 W C 0.070 176.478 176.519 -0.184 0.000 0.945 9 W CA -0.282 56.969 57.345 -0.156 0.000 1.721 9 W CB -0.518 28.872 29.460 -0.117 0.000 1.156 9 W HN -0.030 nan 8.180 nan 0.000 0.547 10 G N 1.492 110.160 108.800 -0.220 0.000 2.787 10 G HA2 -0.356 3.602 3.960 -0.004 0.000 0.685 10 G HA3 -0.356 3.602 3.960 -0.004 0.000 0.685 10 G C -0.105 174.741 174.900 -0.090 0.000 1.437 10 G CA -0.041 44.934 45.100 -0.207 0.000 0.872 10 G HN 0.219 nan 8.290 nan 0.000 0.566 11 Y N 0.582 120.827 120.300 -0.091 0.000 2.207 11 Y HA -0.128 4.418 4.550 -0.006 0.000 0.287 11 Y C 2.662 178.615 175.900 0.088 0.000 1.156 11 Y CA 2.387 60.466 58.100 -0.034 0.000 1.182 11 Y CB 0.034 38.459 38.460 -0.058 0.000 0.979 11 Y HN 0.711 nan 8.280 nan 0.000 0.521 12 D N -1.474 119.059 120.400 0.222 0.000 2.342 12 D HA 0.069 4.707 4.640 -0.004 0.000 0.221 12 D C 1.936 178.302 176.300 0.109 0.000 1.101 12 D CA 0.622 54.712 54.000 0.150 0.000 0.837 12 D CB -0.669 40.194 40.800 0.104 0.000 0.938 12 D HN 0.228 nan 8.370 nan 0.000 0.508 13 G N 0.579 109.479 108.800 0.167 0.000 2.448 13 G HA2 -0.145 3.813 3.960 -0.004 0.000 0.219 13 G HA3 -0.145 3.813 3.960 -0.004 0.000 0.219 13 G C 1.371 176.192 174.900 -0.133 0.000 1.127 13 G CA 0.378 45.534 45.100 0.094 0.000 0.766 13 G HN 0.394 nan 8.290 nan 0.000 0.552 14 L N 0.276 121.363 121.223 -0.228 0.000 2.640 14 L HA 0.315 4.653 4.340 -0.004 0.000 0.230 14 L C 2.902 179.720 176.870 -0.086 0.000 1.123 14 L CA 0.239 54.910 54.840 -0.283 0.000 0.900 14 L CB 0.128 41.911 42.059 -0.460 0.000 1.146 14 L HN 0.231 nan 8.230 nan 0.000 0.484 15 A N 1.119 123.929 122.820 -0.016 0.000 1.892 15 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 15 A C 2.504 180.096 177.584 0.013 0.000 1.188 15 A CA 2.029 54.081 52.037 0.025 0.000 0.631 15 A CB -0.490 18.534 19.000 0.039 0.000 0.822 15 A HN 0.384 nan 8.150 nan 0.000 0.447 16 A N -1.164 121.653 122.820 -0.005 0.000 2.070 16 A HA -0.069 4.249 4.320 -0.004 0.000 0.220 16 A C 1.882 179.463 177.584 -0.005 0.000 1.159 16 A CA 1.526 53.560 52.037 -0.005 0.000 0.656 16 A CB -0.232 18.761 19.000 -0.012 0.000 0.800 16 A HN 0.485 nan 8.150 nan 0.000 0.453 17 K N -1.543 118.845 120.400 -0.020 0.000 2.399 17 K HA 0.280 4.597 4.320 -0.004 0.000 0.204 17 K C 0.625 177.249 176.600 0.040 0.000 1.023 17 K CA 0.470 56.749 56.287 -0.012 0.000 1.127 17 K CB 0.371 32.831 32.500 -0.068 0.000 0.856 17 K HN 0.592 nan 8.250 nan 0.000 0.514 18 G N 1.566 110.410 108.800 0.073 0.000 2.135 18 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.183 18 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.183 18 G C -0.272 174.790 174.900 0.270 0.000 1.004 18 G CA -0.520 44.678 45.100 0.163 0.000 0.677 18 G HN 0.187 nan 8.290 nan 0.000 0.512 19 L N 2.370 123.707 121.223 0.191 0.000 2.415 19 L HA 0.504 4.842 4.340 -0.004 0.000 0.268 19 L C 0.906 177.885 176.870 0.180 0.000 0.984 19 L CA -0.460 54.535 54.840 0.258 0.000 0.853 19 L CB 1.736 43.957 42.059 0.269 0.000 1.215 19 L HN 0.396 nan 8.230 nan 0.000 0.419 20 S N 1.549 117.355 115.700 0.177 0.000 2.593 20 S HA 0.146 4.614 4.470 -0.004 0.000 0.269 20 S C 1.059 175.757 174.600 0.163 0.000 1.334 20 S CA -0.529 57.749 58.200 0.130 0.000 1.015 20 S CB 1.739 64.996 63.200 0.094 0.000 0.912 20 S HN 0.711 nan 8.310 nan 0.000 0.541 21 K N 0.347 120.826 120.400 0.133 0.000 2.089 21 K HA -0.280 4.038 4.320 -0.004 0.000 0.210 21 K C 2.284 178.980 176.600 0.161 0.000 1.048 21 K CA 2.066 58.445 56.287 0.153 0.000 0.926 21 K CB -0.322 32.239 32.500 0.102 0.000 0.714 21 K HN 0.738 nan 8.250 nan 0.000 0.448 22 Q N 0.730 120.605 119.800 0.125 0.000 2.079 22 Q HA -0.213 4.125 4.340 -0.004 0.000 0.200 22 Q C 2.010 178.119 176.000 0.182 0.000 0.974 22 Q CA 1.954 57.829 55.803 0.119 0.000 0.840 22 Q CB -0.262 28.525 28.738 0.081 0.000 0.898 22 Q HN 0.332 nan 8.270 nan 0.000 0.430 23 Q N -0.560 119.366 119.800 0.210 0.000 2.096 23 Q HA -0.099 4.239 4.340 -0.004 0.000 0.204 23 Q C 1.894 178.137 176.000 0.406 0.000 0.982 23 Q CA 2.123 58.094 55.803 0.280 0.000 0.850 23 Q CB -0.441 28.470 28.738 0.289 0.000 0.901 23 Q HN 0.328 nan 8.270 nan 0.000 0.422 24 V N -0.056 120.102 119.914 0.407 0.000 2.358 24 V HA -0.227 3.891 4.120 -0.004 0.000 0.246 24 V C 2.183 178.544 176.094 0.446 0.000 1.047 24 V CA 2.085 64.667 62.300 0.471 0.000 1.035 24 V CB -0.857 31.191 31.823 0.375 0.000 0.658 24 V HN 0.465 nan 8.190 nan 0.000 0.452 25 T N 0.507 115.295 114.554 0.391 0.000 2.708 25 T HA -0.143 4.205 4.350 -0.004 0.000 0.266 25 T C 1.903 176.800 174.700 0.328 0.000 1.037 25 T CA 1.616 63.935 62.100 0.365 0.000 1.146 25 T CB -0.303 68.626 68.868 0.102 0.000 0.865 25 T HN 0.273 nan 8.240 nan 0.000 0.435 26 L N -0.109 121.283 121.223 0.283 0.000 2.017 26 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 26 L C 2.544 179.656 176.870 0.404 0.000 1.073 26 L CA 1.688 56.680 54.840 0.254 0.000 0.745 26 L CB -0.620 41.569 42.059 0.217 0.000 0.894 26 L HN 0.455 nan 8.230 nan 0.000 0.432 27 H N -1.714 117.612 119.070 0.427 0.000 2.353 27 H HA -0.261 4.291 4.556 -0.006 0.000 0.300 27 H C 2.236 177.924 175.328 0.600 0.000 1.090 27 H CA 1.867 58.246 56.048 0.553 0.000 1.327 27 H CB 0.190 30.387 29.762 0.726 0.000 1.383 27 H HN 0.307 nan 8.280 nan 0.000 0.508 28 Y N 0.988 121.576 120.300 0.480 0.000 2.201 28 Y HA -0.115 4.437 4.550 0.003 0.000 0.292 28 Y C 2.023 178.056 175.900 0.222 0.000 1.119 28 Y CA 1.424 59.716 58.100 0.320 0.000 1.127 28 Y CB -0.027 38.402 38.460 -0.052 0.000 1.019 28 Y HN 0.186 nan 8.280 nan 0.000 0.514 29 D N -0.270 120.329 120.400 0.332 0.000 2.149 29 D HA -0.110 4.528 4.640 -0.004 0.000 0.201 29 D C 1.878 178.169 176.300 -0.015 0.000 0.972 29 D CA 1.097 55.188 54.000 0.153 0.000 0.835 29 D CB 0.085 40.991 40.800 0.177 0.000 0.966 29 D HN 0.242 nan 8.370 nan 0.000 0.476 30 K N -0.145 120.236 120.400 -0.032 0.000 2.063 30 K HA 0.049 4.367 4.320 -0.004 0.000 0.204 30 K C 2.120 178.495 176.600 -0.375 0.000 1.039 30 K CA 0.761 56.916 56.287 -0.221 0.000 0.957 30 K CB -0.734 31.589 32.500 -0.294 0.000 0.764 30 K HN 0.316 nan 8.250 nan 0.000 0.447 31 H N -0.142 118.812 119.070 -0.192 0.000 2.284 31 H HA -0.034 4.523 4.556 0.002 0.000 0.304 31 H C 2.265 177.334 175.328 -0.432 0.000 1.069 31 H CA 1.446 57.237 56.048 -0.427 0.000 1.327 31 H CB -0.283 29.211 29.762 -0.447 0.000 1.387 31 H HN 0.414 nan 8.280 nan 0.000 0.498 32 H N 0.724 119.678 119.070 -0.193 0.000 2.299 32 H HA -0.082 4.471 4.556 -0.006 0.000 0.302 32 H C 2.162 177.365 175.328 -0.209 0.000 1.078 32 H CA 0.643 56.571 56.048 -0.200 0.000 1.323 32 H CB 0.562 30.252 29.762 -0.120 0.000 1.381 32 H HN 0.225 nan 8.280 nan 0.000 0.498 33 Q N -0.158 119.484 119.800 -0.263 0.000 2.167 33 Q HA -0.076 4.261 4.340 -0.004 0.000 0.202 33 Q C 2.493 178.388 176.000 -0.174 0.000 0.970 33 Q CA 0.983 56.623 55.803 -0.270 0.000 0.855 33 Q CB -0.285 28.302 28.738 -0.251 0.000 0.911 33 Q HN 0.594 nan 8.270 nan 0.000 0.438 34 G N -0.163 108.500 108.800 -0.229 0.000 2.418 34 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.217 34 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.217 34 G C 1.024 175.805 174.900 -0.198 0.000 1.158 34 G CA 0.562 45.508 45.100 -0.257 0.000 0.771 34 G HN 0.285 nan 8.290 nan 0.000 0.545 35 Y N 0.630 120.880 120.300 -0.084 0.000 2.181 35 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 35 Y C 3.024 178.885 175.900 -0.066 0.000 1.146 35 Y CA 0.555 58.616 58.100 -0.064 0.000 1.164 35 Y CB -0.800 37.627 38.460 -0.054 0.000 0.982 35 Y HN 0.046 nan 8.280 nan 0.000 0.515 36 V N -0.817 119.137 119.914 0.067 0.000 2.295 36 V HA -0.302 3.815 4.120 -0.004 0.000 0.246 36 V C 2.225 178.341 176.094 0.036 0.000 1.049 36 V CA 2.376 64.689 62.300 0.021 0.000 1.024 36 V CB -1.151 30.650 31.823 -0.037 0.000 0.648 36 V HN 0.416 nan 8.190 nan 0.000 0.447 37 T N -0.317 114.237 114.554 0.001 0.000 2.684 37 T HA -0.239 4.108 4.350 -0.004 0.000 0.267 37 T C 1.950 176.665 174.700 0.026 0.000 1.036 37 T CA 1.702 63.805 62.100 0.005 0.000 1.148 37 T CB -0.244 68.605 68.868 -0.031 0.000 0.863 37 T HN 0.458 nan 8.240 nan 0.000 0.436 38 K N 0.287 120.701 120.400 0.024 0.000 2.097 38 K HA -0.002 4.316 4.320 -0.004 0.000 0.206 38 K C 2.176 178.810 176.600 0.056 0.000 1.049 38 K CA 0.801 57.113 56.287 0.041 0.000 0.933 38 K CB -0.300 32.234 32.500 0.057 0.000 0.717 38 K HN 0.131 nan 8.250 nan 0.000 0.442 39 L N 1.763 123.017 121.223 0.052 0.000 2.093 39 L HA -0.111 4.227 4.340 -0.004 0.000 0.208 39 L C 1.552 178.501 176.870 0.131 0.000 1.085 39 L CA 1.668 56.526 54.840 0.030 0.000 0.755 39 L CB -0.519 41.471 42.059 -0.115 0.000 0.904 39 L HN 0.123 nan 8.230 nan 0.000 0.435 40 N N 0.146 118.948 118.700 0.171 0.000 2.120 40 N HA -0.145 4.593 4.740 -0.004 0.000 0.188 40 N C 1.825 177.401 175.510 0.111 0.000 1.024 40 N CA 1.551 54.713 53.050 0.187 0.000 0.852 40 N CB -0.367 38.203 38.487 0.139 0.000 1.003 40 N HN 0.509 nan 8.380 nan 0.000 0.424 41 A N 0.961 123.827 122.820 0.077 0.000 1.877 41 A HA 0.012 4.330 4.320 -0.004 0.000 0.216 41 A C 2.359 179.980 177.584 0.062 0.000 1.186 41 A CA 1.958 54.029 52.037 0.055 0.000 0.620 41 A CB -0.853 18.171 19.000 0.040 0.000 0.822 41 A HN 0.316 nan 8.150 nan 0.000 0.443 42 A N -0.268 122.595 122.820 0.071 0.000 1.972 42 A HA 0.175 4.493 4.320 -0.004 0.000 0.219 42 A C 2.412 180.046 177.584 0.083 0.000 1.169 42 A CA 1.944 54.022 52.037 0.069 0.000 0.635 42 A CB -0.838 18.200 19.000 0.064 0.000 0.810 42 A HN 1.064 nan 8.150 nan 0.000 0.446 43 A N -1.300 121.591 122.820 0.117 0.000 2.014 43 A HA -0.105 4.213 4.320 -0.004 0.000 0.218 43 A C 2.047 179.676 177.584 0.075 0.000 1.163 43 A CA 1.296 53.408 52.037 0.126 0.000 0.652 43 A CB -0.332 18.787 19.000 0.199 0.000 0.808 43 A HN 0.496 nan 8.150 nan 0.000 0.449 44 Q N -0.292 119.544 119.800 0.061 0.000 2.167 44 Q HA -0.106 4.231 4.340 -0.004 0.000 0.202 44 Q C 1.682 177.703 176.000 0.035 0.000 0.970 44 Q CA 1.923 57.749 55.803 0.039 0.000 0.855 44 Q CB -0.449 28.308 28.738 0.032 0.000 0.911 44 Q HN 0.819 nan 8.270 nan 0.000 0.438 45 T N -3.420 111.158 114.554 0.040 0.000 3.129 45 T HA 0.226 4.574 4.350 -0.004 0.000 0.267 45 T C 0.180 174.903 174.700 0.038 0.000 1.018 45 T CA -0.338 61.783 62.100 0.035 0.000 0.903 45 T CB -0.196 68.691 68.868 0.032 0.000 1.067 45 T HN 0.085 nan 8.240 nan 0.000 0.549 46 N N 1.166 119.894 118.700 0.047 0.000 2.707 46 N HA 0.206 4.944 4.740 -0.004 0.000 0.249 46 N C 1.187 176.728 175.510 0.052 0.000 1.299 46 N CA 0.131 53.210 53.050 0.048 0.000 0.769 46 N CB 1.071 39.591 38.487 0.055 0.000 1.236 46 N HN 0.198 nan 8.380 nan 0.000 0.524 47 S N 1.023 116.747 115.700 0.040 0.000 2.402 47 S HA -0.231 4.237 4.470 -0.004 0.000 0.233 47 S C 2.080 176.703 174.600 0.039 0.000 1.030 47 S CA 1.129 59.350 58.200 0.035 0.000 1.003 47 S CB -0.232 62.983 63.200 0.024 0.000 0.813 47 S HN 0.556 nan 8.310 nan 0.000 0.477 48 A N 2.303 125.149 122.820 0.042 0.000 1.948 48 A HA 0.006 4.324 4.320 -0.004 0.000 0.220 48 A C 2.315 179.938 177.584 0.065 0.000 1.177 48 A CA 1.706 53.771 52.037 0.046 0.000 0.636 48 A CB -0.926 18.100 19.000 0.043 0.000 0.815 48 A HN 0.607 nan 8.150 nan 0.000 0.449 49 L N -1.074 120.200 121.223 0.086 0.000 2.201 49 L HA -0.127 4.211 4.340 -0.004 0.000 0.212 49 L C 2.940 179.912 176.870 0.169 0.000 1.105 49 L CA 0.765 55.688 54.840 0.140 0.000 0.775 49 L CB -0.620 41.535 42.059 0.161 0.000 0.913 49 L HN 0.425 nan 8.230 nan 0.000 0.440 50 A N 0.352 123.226 122.820 0.089 0.000 2.070 50 A HA -0.171 4.147 4.320 -0.004 0.000 0.220 50 A C 2.258 179.820 177.584 -0.036 0.000 1.159 50 A CA 2.082 54.122 52.037 0.006 0.000 0.656 50 A CB -0.702 18.289 19.000 -0.014 0.000 0.800 50 A HN 0.526 nan 8.150 nan 0.000 0.453 51 T N -3.172 111.393 114.554 0.018 0.000 3.069 51 T HA 0.255 4.603 4.350 -0.004 0.000 0.252 51 T C 0.588 175.319 174.700 0.052 0.000 1.053 51 T CA -0.210 61.898 62.100 0.013 0.000 0.964 51 T CB 0.058 68.935 68.868 0.015 0.000 1.005 51 T HN 0.318 nan 8.240 nan 0.000 0.532 52 K N 2.765 123.232 120.400 0.112 0.000 2.143 52 K HA 0.486 4.804 4.320 -0.004 0.000 0.272 52 K C 0.459 177.205 176.600 0.243 0.000 1.001 52 K CA -0.420 55.954 56.287 0.145 0.000 0.915 52 K CB 1.392 33.976 32.500 0.139 0.000 1.047 52 K HN 0.388 nan 8.250 nan 0.000 0.458 53 S N 2.056 117.870 115.700 0.189 0.000 2.634 53 S HA 0.145 4.613 4.470 -0.004 0.000 0.261 53 S C 1.555 176.276 174.600 0.202 0.000 1.271 53 S CA -0.750 57.598 58.200 0.247 0.000 0.985 53 S CB 0.459 63.748 63.200 0.149 0.000 0.968 53 S HN 0.441 nan 8.310 nan 0.000 0.568 54 I N 1.252 121.924 120.570 0.171 0.000 2.163 54 I HA -0.166 4.002 4.170 -0.004 0.000 0.243 54 I C 2.593 178.690 176.117 -0.034 0.000 1.085 54 I CA 1.755 63.047 61.300 -0.014 0.000 1.347 54 I CB -1.723 36.301 38.000 0.040 0.000 1.044 54 I HN 0.798 nan 8.210 nan 0.000 0.408 55 E N 0.056 120.263 120.200 0.012 0.000 2.106 55 E HA -0.210 4.138 4.350 -0.004 0.000 0.192 55 E C 2.105 178.673 176.600 -0.053 0.000 0.984 55 E CA 0.697 57.056 56.400 -0.068 0.000 0.806 55 E CB -0.016 29.669 29.700 -0.026 0.000 0.750 55 E HN 0.406 nan 8.360 nan 0.000 0.458 56 E N 0.682 120.885 120.200 0.004 0.000 2.077 56 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 56 E C 2.126 178.734 176.600 0.013 0.000 0.989 56 E CA 0.694 57.103 56.400 0.016 0.000 0.800 56 E CB -0.045 29.682 29.700 0.045 0.000 0.746 56 E HN 0.311 nan 8.360 nan 0.000 0.452 57 I N 0.686 121.259 120.570 0.005 0.000 2.226 57 I HA -0.280 3.888 4.170 -0.004 0.000 0.245 57 I C 2.402 178.524 176.117 0.008 0.000 1.100 57 I CA 0.868 62.167 61.300 -0.001 0.000 1.374 57 I CB -0.223 37.742 38.000 -0.058 0.000 1.057 57 I HN 0.064 nan 8.210 nan 0.000 0.413 58 I N 0.309 120.835 120.570 -0.073 0.000 2.286 58 I HA -0.272 3.896 4.170 -0.004 0.000 0.248 58 I C 2.594 178.792 176.117 0.136 0.000 1.115 58 I CA 1.399 62.659 61.300 -0.066 0.000 1.392 58 I CB -0.343 37.484 38.000 -0.288 0.000 1.065 58 I HN 0.152 nan 8.210 nan 0.000 0.418 59 R N -0.172 120.345 120.500 0.029 0.000 2.153 59 R HA -0.043 4.295 4.340 -0.004 0.000 0.218 59 R C 1.977 178.298 176.300 0.034 0.000 1.072 59 R CA 1.756 57.868 56.100 0.020 0.000 0.990 59 R CB -0.137 30.151 30.300 -0.020 0.000 0.889 59 R HN 0.480 nan 8.270 nan 0.000 0.452 60 T N -2.911 111.673 114.554 0.050 0.000 2.975 60 T HA 0.192 4.540 4.350 -0.004 0.000 0.261 60 T C 0.449 175.180 174.700 0.050 0.000 0.984 60 T CA -0.352 61.770 62.100 0.037 0.000 0.911 60 T CB 0.623 69.508 68.868 0.030 0.000 1.127 60 T HN -0.139 nan 8.240 nan 0.000 0.514 61 E N 1.646 121.904 120.200 0.095 0.000 2.299 61 E HA 0.579 4.927 4.350 -0.004 0.000 0.260 61 E C -0.642 176.033 176.600 0.126 0.000 0.944 61 E CA -0.710 55.751 56.400 0.102 0.000 0.815 61 E CB 2.434 32.200 29.700 0.110 0.000 1.252 61 E HN 0.573 nan 8.360 nan 0.000 0.418 62 K N -1.350 119.101 120.400 0.083 0.000 2.430 62 K HA 0.684 5.002 4.320 -0.004 0.000 0.268 62 K C 0.443 177.092 176.600 0.082 0.000 1.043 62 K CA -0.313 55.980 56.287 0.011 0.000 0.899 62 K CB 1.525 33.979 32.500 -0.078 0.000 1.472 62 K HN 0.582 nan 8.250 nan 0.000 0.451 63 G N 0.578 109.409 108.800 0.051 0.000 2.569 63 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.259 63 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.259 63 G C -1.849 173.144 174.900 0.156 0.000 1.263 63 G CA 0.013 45.166 45.100 0.088 0.000 0.928 63 G HN 0.501 nan 8.290 nan 0.000 0.572 64 P HA -0.056 nan 4.420 nan 0.000 0.216 64 P C 2.133 179.503 177.300 0.117 0.000 1.150 64 P CA 1.540 64.716 63.100 0.127 0.000 0.843 64 P CB -0.011 31.749 31.700 0.099 0.000 0.787 65 I N -1.713 118.920 120.570 0.105 0.000 2.226 65 I HA -0.207 3.961 4.170 -0.004 0.000 0.245 65 I C 2.111 178.267 176.117 0.065 0.000 1.100 65 I CA 1.204 62.547 61.300 0.072 0.000 1.374 65 I CB -0.768 37.271 38.000 0.066 0.000 1.057 65 I HN -0.179 nan 8.210 nan 0.000 0.413 66 F N 1.538 121.480 119.950 -0.014 0.000 2.095 66 F HA -0.326 4.198 4.527 -0.004 0.000 0.298 66 F C 2.281 178.059 175.800 -0.036 0.000 1.104 66 F CA 2.084 60.065 58.000 -0.031 0.000 1.232 66 F CB -0.625 38.364 39.000 -0.018 0.000 0.987 66 F HN 0.160 nan 8.300 nan 0.000 0.475 67 N N 0.998 119.784 118.700 0.144 0.000 2.149 67 N HA -0.201 4.537 4.740 -0.004 0.000 0.188 67 N C 1.991 177.385 175.510 -0.192 0.000 1.019 67 N CA 1.852 54.920 53.050 0.030 0.000 0.857 67 N CB -0.701 37.890 38.487 0.173 0.000 0.997 67 N HN 0.389 nan 8.380 nan 0.000 0.426 68 L N 0.427 121.572 121.223 -0.130 0.000 2.005 68 L HA -0.073 4.265 4.340 -0.004 0.000 0.207 68 L C 2.470 179.186 176.870 -0.258 0.000 1.072 68 L CA 1.254 56.003 54.840 -0.153 0.000 0.744 68 L CB -0.596 41.450 42.059 -0.022 0.000 0.895 68 L HN 0.111 nan 8.230 nan 0.000 0.433 69 A N 0.044 122.692 122.820 -0.287 0.000 1.902 69 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 69 A C 2.508 179.897 177.584 -0.326 0.000 1.181 69 A CA 1.764 53.611 52.037 -0.317 0.000 0.623 69 A CB -0.734 18.072 19.000 -0.324 0.000 0.818 69 A HN 0.408 nan 8.150 nan 0.000 0.443 70 A N -1.304 121.198 122.820 -0.530 0.000 1.930 70 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 70 A C 2.118 179.525 177.584 -0.295 0.000 1.175 70 A CA 1.568 53.290 52.037 -0.525 0.000 0.627 70 A CB -0.427 18.026 19.000 -0.912 0.000 0.815 70 A HN 0.488 nan 8.150 nan 0.000 0.443 71 Q N -0.363 119.226 119.800 -0.352 0.000 2.167 71 Q HA -0.069 4.269 4.340 -0.004 0.000 0.202 71 Q C 2.098 178.053 176.000 -0.076 0.000 0.970 71 Q CA 1.156 56.763 55.803 -0.327 0.000 0.855 71 Q CB -0.357 27.731 28.738 -1.084 0.000 0.911 71 Q HN 0.785 nan 8.270 nan 0.000 0.438 72 I N -0.066 120.466 120.570 -0.063 0.000 2.179 72 I HA -0.273 3.895 4.170 -0.004 0.000 0.242 72 I C 2.205 178.467 176.117 0.242 0.000 1.088 72 I CA 1.129 62.547 61.300 0.196 0.000 1.357 72 I CB -0.353 37.699 38.000 0.087 0.000 1.051 72 I HN 0.076 nan 8.210 nan 0.000 0.409 73 F N 2.186 122.121 119.950 -0.024 0.000 2.102 73 F HA -0.259 4.264 4.527 -0.006 0.000 0.298 73 F C 2.354 178.139 175.800 -0.026 0.000 1.105 73 F CA 1.772 59.771 58.000 -0.002 0.000 1.239 73 F CB -0.317 38.633 39.000 -0.084 0.000 0.991 73 F HN 0.073 nan 8.300 nan 0.000 0.474 74 N N -0.198 118.481 118.700 -0.034 0.000 2.166 74 N HA -0.182 4.556 4.740 -0.004 0.000 0.186 74 N C 1.600 176.775 175.510 -0.559 0.000 1.019 74 N CA 1.786 54.535 53.050 -0.501 0.000 0.856 74 N CB -0.802 36.837 38.487 -1.412 0.000 0.993 74 N HN 0.454 nan 8.380 nan 0.000 0.426 75 H N -0.155 118.672 119.070 -0.404 0.000 2.357 75 H HA 0.058 4.615 4.556 0.002 0.000 0.301 75 H C 1.955 176.993 175.328 -0.483 0.000 1.082 75 H CA 1.658 57.372 56.048 -0.557 0.000 1.342 75 H CB -0.372 28.699 29.762 -1.152 0.000 1.389 75 H HN 0.118 nan 8.280 nan 0.000 0.511 76 T N 0.246 114.812 114.554 0.020 0.000 2.720 76 T HA -0.189 4.159 4.350 -0.004 0.000 0.268 76 T C 1.723 176.446 174.700 0.037 0.000 1.037 76 T CA 1.330 63.573 62.100 0.239 0.000 1.144 76 T CB -0.487 68.515 68.868 0.223 0.000 0.864 76 T HN 0.230 nan 8.240 nan 0.000 0.444 77 F N 0.417 120.216 119.950 -0.250 0.000 2.216 77 F HA -0.076 4.448 4.527 -0.005 0.000 0.300 77 F C 2.091 177.851 175.800 -0.066 0.000 1.085 77 F CA 0.860 58.739 58.000 -0.202 0.000 1.326 77 F CB -0.246 38.583 39.000 -0.284 0.000 1.027 77 F HN 0.183 nan 8.300 nan 0.000 0.497 78 Y N -0.644 119.587 120.300 -0.115 0.000 2.163 78 Y HA -0.226 4.322 4.550 -0.004 0.000 0.288 78 Y C 1.817 177.699 175.900 -0.030 0.000 1.136 78 Y CA 1.631 59.645 58.100 -0.144 0.000 1.147 78 Y CB -1.146 37.105 38.460 -0.347 0.000 0.987 78 Y HN 0.138 nan 8.280 nan 0.000 0.509 79 W N 0.818 122.116 121.300 -0.003 0.000 2.363 79 W HA -0.105 4.550 4.660 -0.009 0.000 0.296 79 W C 2.183 178.712 176.519 0.016 0.000 1.212 79 W CA 1.044 58.377 57.345 -0.019 0.000 1.260 79 W CB -0.337 29.049 29.460 -0.123 0.000 1.131 79 W HN 0.062 nan 8.180 nan 0.000 0.530 80 E N 0.115 120.369 120.200 0.089 0.000 2.347 80 E HA -0.109 4.239 4.350 -0.004 0.000 0.196 80 E C 1.850 178.381 176.600 -0.116 0.000 1.008 80 E CA 1.007 57.372 56.400 -0.058 0.000 0.852 80 E CB -0.175 29.386 29.700 -0.232 0.000 0.783 80 E HN 0.103 nan 8.360 nan 0.000 0.505 81 S N 0.131 115.759 115.700 -0.120 0.000 2.603 81 S HA 0.098 4.566 4.470 -0.004 0.000 0.220 81 S C 0.666 175.149 174.600 -0.195 0.000 0.967 81 S CA 0.484 58.610 58.200 -0.124 0.000 0.920 81 S CB 0.156 63.394 63.200 0.064 0.000 0.773 81 S HN 0.153 nan 8.310 nan 0.000 0.529 85 N N 1.155 119.797 118.700 -0.097 0.000 2.279 85 N HA 0.280 5.018 4.740 -0.004 0.000 0.226 85 N C 0.880 176.362 175.510 -0.046 0.000 1.126 85 N CA 0.883 53.901 53.050 -0.054 0.000 0.846 85 N CB 1.289 39.761 38.487 -0.024 0.000 1.050 85 N HN 0.396 nan 8.380 nan 0.000 0.502 86 G N -0.830 107.915 108.800 -0.091 0.000 2.695 86 G HA2 0.612 4.570 3.960 -0.004 0.000 0.213 86 G HA3 0.612 4.570 3.960 -0.004 0.000 0.213 86 G C 0.373 175.244 174.900 -0.048 0.000 1.406 86 G CA 0.096 45.143 45.100 -0.089 0.000 1.049 86 G HN 0.329 nan 8.290 nan 0.000 0.573 87 G N -2.599 106.170 108.800 -0.052 0.000 2.698 87 G HA2 0.482 4.440 3.960 -0.004 0.000 0.225 87 G HA3 0.482 4.440 3.960 -0.004 0.000 0.225 87 G C 0.893 175.949 174.900 0.260 0.000 1.345 87 G CA 0.454 45.601 45.100 0.078 0.000 0.871 87 G HN 2.740 nan 8.290 nan 0.000 0.540 88 G N -0.978 107.949 108.800 0.211 0.000 2.601 88 G HA2 0.083 4.040 3.960 -0.004 0.000 0.252 88 G HA3 0.083 4.040 3.960 -0.004 0.000 0.252 88 G C -0.020 174.888 174.900 0.014 0.000 1.294 88 G CA 0.867 46.022 45.100 0.092 0.000 0.912 88 G HN 1.456 nan 8.290 nan 0.000 0.574 89 E N 1.607 121.585 120.200 -0.369 0.000 2.214 89 E HA 0.471 4.819 4.350 -0.004 0.000 0.274 89 E C -2.008 174.050 176.600 -0.902 0.000 0.977 89 E CA -1.463 54.368 56.400 -0.948 0.000 0.827 89 E CB 1.738 30.878 29.700 -0.934 0.000 1.130 89 E HN 0.433 nan 8.360 nan 0.000 0.394 90 P HA 0.042 nan 4.420 nan 0.000 0.274 90 P C -0.457 176.533 177.300 -0.516 0.000 1.237 90 P CA -0.227 62.254 63.100 -1.032 0.000 0.793 90 P CB 0.851 31.816 31.700 -1.226 0.000 0.977 91 T N -3.198 111.177 114.554 -0.298 0.000 2.841 91 T HA 0.667 5.014 4.350 -0.004 0.000 0.276 91 T C 0.657 175.283 174.700 -0.123 0.000 1.003 91 T CA 0.034 62.024 62.100 -0.183 0.000 0.995 91 T CB 0.901 69.695 68.868 -0.124 0.000 1.260 91 T HN 0.760 nan 8.240 nan 0.000 0.581 92 G N 1.190 109.941 108.800 -0.082 0.000 2.566 92 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.280 92 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.280 92 G C 0.692 175.568 174.900 -0.041 0.000 1.225 92 G CA 0.834 45.906 45.100 -0.047 0.000 0.966 92 G HN 1.006 nan 8.290 nan 0.000 0.560 93 K N -0.229 120.160 120.400 -0.017 0.000 2.097 93 K HA 0.173 4.490 4.320 -0.004 0.000 0.205 93 K C 2.749 179.347 176.600 -0.004 0.000 1.050 93 K CA 2.183 58.468 56.287 -0.003 0.000 0.938 93 K CB -0.625 31.884 32.500 0.015 0.000 0.718 93 K HN 0.497 nan 8.250 nan 0.000 0.442 94 V N 0.781 120.690 119.914 -0.008 0.000 2.295 94 V HA -0.268 3.850 4.120 -0.004 0.000 0.246 94 V C 2.288 178.333 176.094 -0.082 0.000 1.049 94 V CA 2.018 64.310 62.300 -0.013 0.000 1.024 94 V CB -0.894 30.937 31.823 0.013 0.000 0.648 94 V HN 0.461 nan 8.190 nan 0.000 0.447 95 A N -0.032 122.707 122.820 -0.135 0.000 1.883 95 A HA -0.278 4.040 4.320 -0.004 0.000 0.217 95 A C 2.002 179.553 177.584 -0.054 0.000 1.186 95 A CA 2.153 54.107 52.037 -0.139 0.000 0.624 95 A CB -0.725 18.177 19.000 -0.163 0.000 0.822 95 A HN 0.547 nan 8.150 nan 0.000 0.444 96 D N -0.217 120.161 120.400 -0.037 0.000 2.104 96 D HA -0.147 4.491 4.640 -0.004 0.000 0.194 96 D C 1.974 178.277 176.300 0.005 0.000 0.994 96 D CA 1.569 55.562 54.000 -0.012 0.000 0.830 96 D CB -0.408 40.386 40.800 -0.009 0.000 0.959 96 D HN 0.647 nan 8.370 nan 0.000 0.452 97 E N 0.047 120.253 120.200 0.009 0.000 2.107 97 E HA -0.063 4.284 4.350 -0.004 0.000 0.191 97 E C 2.447 179.075 176.600 0.047 0.000 0.982 97 E CA 0.260 56.673 56.400 0.022 0.000 0.809 97 E CB 0.041 29.761 29.700 0.033 0.000 0.756 97 E HN 0.324 nan 8.360 nan 0.000 0.459 98 I N 1.864 122.472 120.570 0.063 0.000 2.179 98 I HA -0.268 3.900 4.170 -0.004 0.000 0.242 98 I C 1.984 178.236 176.117 0.224 0.000 1.088 98 I CA 0.822 62.223 61.300 0.169 0.000 1.357 98 I CB -0.261 37.739 38.000 0.000 0.000 1.051 98 I HN 0.062 nan 8.210 nan 0.000 0.409 99 N N 1.173 119.944 118.700 0.120 0.000 2.120 99 N HA -0.137 4.601 4.740 -0.004 0.000 0.188 99 N C 1.853 177.410 175.510 0.079 0.000 1.024 99 N CA 1.630 54.746 53.050 0.109 0.000 0.852 99 N CB -0.419 38.103 38.487 0.059 0.000 1.003 99 N HN 0.352 nan 8.380 nan 0.000 0.424 100 A N -0.032 122.811 122.820 0.038 0.000 1.969 100 A HA -0.002 4.316 4.320 -0.004 0.000 0.218 100 A C 2.413 179.972 177.584 -0.041 0.000 1.169 100 A CA 1.493 53.531 52.037 0.002 0.000 0.635 100 A CB -0.332 18.664 19.000 -0.008 0.000 0.810 100 A HN 0.244 nan 8.150 nan 0.000 0.445 101 S N -1.893 113.748 115.700 -0.098 0.000 2.456 101 S HA 0.191 4.659 4.470 -0.004 0.000 0.224 101 S C 0.985 175.329 174.600 -0.427 0.000 1.035 101 S CA 0.616 58.621 58.200 -0.325 0.000 0.940 101 S CB -0.185 62.686 63.200 -0.548 0.000 0.799 101 S HN 0.555 nan 8.310 nan 0.000 0.508 102 F N 0.210 120.213 119.950 0.088 0.000 2.746 102 F HA 0.398 4.922 4.527 -0.004 0.000 0.313 102 F C 1.870 177.721 175.800 0.085 0.000 1.095 102 F CA 0.300 58.369 58.000 0.115 0.000 1.224 102 F CB 0.320 39.434 39.000 0.190 0.000 1.060 102 F HN 0.291 nan 8.300 nan 0.000 0.584 103 G N 0.408 109.327 108.800 0.199 0.000 2.729 103 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.216 103 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.216 103 G C 0.348 175.329 174.900 0.134 0.000 1.252 103 G CA 0.189 45.368 45.100 0.133 0.000 0.751 103 G HN 0.728 nan 8.290 nan 0.000 0.527 104 S N -1.118 114.686 115.700 0.173 0.000 2.625 104 S HA 0.664 5.132 4.470 -0.004 0.000 0.271 104 S C 0.382 175.099 174.600 0.194 0.000 1.161 104 S CA 0.364 58.658 58.200 0.156 0.000 0.820 104 S CB 1.411 64.677 63.200 0.110 0.000 1.137 104 S HN 1.258 nan 8.310 nan 0.000 0.470 105 F N 1.842 121.819 119.950 0.045 0.000 2.126 105 F HA 0.032 4.556 4.527 -0.004 0.000 0.299 105 F C 2.450 178.270 175.800 0.034 0.000 1.096 105 F CA 2.216 60.241 58.000 0.042 0.000 1.255 105 F CB -0.829 38.135 39.000 -0.061 0.000 0.997 105 F HN 0.821 nan 8.300 nan 0.000 0.479 106 A N 0.008 122.818 122.820 -0.015 0.000 1.933 106 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 106 A C 2.257 179.724 177.584 -0.196 0.000 1.175 106 A CA 1.854 53.806 52.037 -0.140 0.000 0.628 106 A CB -0.633 18.360 19.000 -0.012 0.000 0.814 106 A HN 0.469 nan 8.150 nan 0.000 0.444 107 K N -1.511 118.845 120.400 -0.072 0.000 2.062 107 K HA -0.050 4.268 4.320 -0.004 0.000 0.205 107 K C 1.764 178.302 176.600 -0.104 0.000 1.051 107 K CA 1.359 57.629 56.287 -0.028 0.000 0.941 107 K CB -0.329 32.226 32.500 0.092 0.000 0.719 107 K HN 0.525 nan 8.250 nan 0.000 0.440 108 F N 2.657 122.410 119.950 -0.327 0.000 2.095 108 F HA -0.243 4.281 4.527 -0.004 0.000 0.298 108 F C 2.159 177.663 175.800 -0.493 0.000 1.104 108 F CA 1.719 59.296 58.000 -0.705 0.000 1.232 108 F CB -0.238 38.263 39.000 -0.832 0.000 0.987 108 F HN -0.172 nan 8.300 nan 0.000 0.475 109 K N 0.119 119.900 120.400 -1.032 0.000 2.057 109 K HA -0.265 4.053 4.320 -0.004 0.000 0.207 109 K C 2.176 178.436 176.600 -0.566 0.000 1.049 109 K CA 1.739 57.311 56.287 -1.192 0.000 0.931 109 K CB -0.374 31.270 32.500 -1.427 0.000 0.714 109 K HN 0.377 nan 8.250 nan 0.000 0.440 110 E N 1.137 121.106 120.200 -0.385 0.000 2.077 110 E HA -0.235 4.113 4.350 -0.004 0.000 0.193 110 E C 1.842 178.376 176.600 -0.109 0.000 0.989 110 E CA 1.829 58.120 56.400 -0.181 0.000 0.800 110 E CB -0.055 29.572 29.700 -0.122 0.000 0.746 110 E HN 0.458 nan 8.360 nan 0.000 0.452 111 E N -1.179 118.938 120.200 -0.138 0.000 2.072 111 E HA -0.181 4.167 4.350 -0.004 0.000 0.191 111 E C 1.876 178.461 176.600 -0.024 0.000 0.985 111 E CA 1.044 57.417 56.400 -0.046 0.000 0.801 111 E CB -0.314 29.398 29.700 0.019 0.000 0.750 111 E HN 0.383 nan 8.360 nan 0.000 0.452 112 F N 1.366 121.156 119.950 -0.266 0.000 2.113 112 F HA -0.169 4.355 4.527 -0.004 0.000 0.297 112 F C 2.306 178.089 175.800 -0.029 0.000 1.103 112 F CA 1.915 59.828 58.000 -0.145 0.000 1.248 112 F CB -0.626 38.211 39.000 -0.272 0.000 0.999 112 F HN -0.024 nan 8.300 nan 0.000 0.475 113 T N 0.912 115.669 114.554 0.339 0.000 2.635 113 T HA -0.230 4.118 4.350 -0.004 0.000 0.267 113 T C 1.697 176.421 174.700 0.040 0.000 1.040 113 T CA 1.802 64.057 62.100 0.259 0.000 1.156 113 T CB -0.443 68.581 68.868 0.259 0.000 0.863 113 T HN 0.244 nan 8.240 nan 0.000 0.430 114 N N 0.751 119.456 118.700 0.009 0.000 2.166 114 N HA -0.042 4.696 4.740 -0.004 0.000 0.186 114 N C 1.968 177.452 175.510 -0.043 0.000 1.019 114 N CA 0.619 53.660 53.050 -0.015 0.000 0.856 114 N CB -0.767 37.715 38.487 -0.007 0.000 0.993 114 N HN 0.206 nan 8.380 nan 0.000 0.426 115 V N 1.518 121.382 119.914 -0.082 0.000 2.295 115 V HA -0.190 3.928 4.120 -0.004 0.000 0.246 115 V C 2.406 178.402 176.094 -0.164 0.000 1.049 115 V CA 1.852 64.086 62.300 -0.111 0.000 1.024 115 V CB -0.957 30.774 31.823 -0.153 0.000 0.648 115 V HN 0.298 nan 8.190 nan 0.000 0.447 116 A N -0.437 122.199 122.820 -0.307 0.000 1.902 116 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 116 A C 2.323 179.805 177.584 -0.170 0.000 1.181 116 A CA 2.101 53.936 52.037 -0.336 0.000 0.623 116 A CB -0.576 18.149 19.000 -0.458 0.000 0.818 116 A HN 0.357 nan 8.150 nan 0.000 0.443 117 V N -0.613 119.234 119.914 -0.112 0.000 2.591 117 V HA -0.035 4.083 4.120 -0.004 0.000 0.249 117 V C 2.536 178.616 176.094 -0.025 0.000 1.053 117 V CA 1.615 63.871 62.300 -0.073 0.000 1.068 117 V CB -0.812 30.981 31.823 -0.049 0.000 0.689 117 V HN 0.604 nan 8.190 nan 0.000 0.462 118 G N -1.600 107.195 108.800 -0.009 0.000 2.880 118 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.209 118 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.209 118 G C 0.484 175.416 174.900 0.054 0.000 1.157 118 G CA -0.175 44.937 45.100 0.020 0.000 0.779 118 G HN 0.600 nan 8.290 nan 0.000 0.539 119 H N -0.082 118.967 119.070 -0.035 0.000 2.929 119 H HA 0.289 4.842 4.556 -0.004 0.000 0.317 119 H C -0.833 174.518 175.328 0.039 0.000 1.031 119 H CA -0.666 55.375 56.048 -0.013 0.000 1.466 119 H CB 0.168 29.889 29.762 -0.068 0.000 1.482 119 H HN -0.013 nan 8.280 nan 0.000 0.561 120 F N 5.753 125.431 119.950 -0.455 0.000 2.411 120 F HA 0.418 4.944 4.527 -0.002 0.000 0.350 120 F C 0.943 176.624 175.800 -0.197 0.000 1.114 120 F CA 1.012 58.856 58.000 -0.260 0.000 1.135 120 F CB 0.098 38.958 39.000 -0.234 0.000 1.120 120 F HN 0.946 nan 8.300 nan 0.000 0.495 121 G N 3.261 111.604 108.800 -0.762 0.000 2.593 121 G HA2 -0.181 3.776 3.960 -0.004 0.000 0.237 121 G HA3 -0.181 3.776 3.960 -0.004 0.000 0.237 121 G C -0.791 173.889 174.900 -0.367 0.000 1.312 121 G CA -0.497 44.286 45.100 -0.529 0.000 0.896 121 G HN 0.834 nan 8.290 nan 0.000 0.574 122 S N 0.636 115.955 115.700 -0.636 0.000 2.545 122 S HA 0.704 5.172 4.470 -0.004 0.000 0.275 122 S C 0.808 174.925 174.600 -0.805 0.000 1.299 122 S CA 0.850 58.366 58.200 -1.140 0.000 1.048 122 S CB 1.045 62.954 63.200 -2.151 0.000 0.938 122 S HN 2.075 nan 8.310 nan 0.000 0.496 123 G N 1.308 109.668 108.800 -0.732 0.000 2.428 123 G HA2 0.541 4.499 3.960 -0.004 0.000 0.305 123 G HA3 0.541 4.499 3.960 -0.004 0.000 0.305 123 G C -2.570 171.943 174.900 -0.645 0.000 1.260 123 G CA -0.850 43.952 45.100 -0.497 0.000 0.853 123 G HN 0.588 nan 8.290 nan 0.000 0.480 124 W N -0.185 120.877 121.300 -0.396 0.000 3.259 124 W HA 0.685 5.340 4.660 -0.008 0.000 0.331 124 W C -0.032 176.203 176.519 -0.473 0.000 1.144 124 W CA -0.463 56.643 57.345 -0.399 0.000 1.227 124 W CB 2.373 31.707 29.460 -0.211 0.000 1.371 124 W HN 0.846 nan 8.180 nan 0.000 0.491 125 A N 2.520 125.100 122.820 -0.400 0.000 2.292 125 A HA 0.868 5.186 4.320 -0.004 0.000 0.319 125 A C -1.702 175.670 177.584 -0.352 0.000 1.206 125 A CA -0.403 51.345 52.037 -0.482 0.000 0.835 125 A CB 0.509 18.950 19.000 -0.932 0.000 1.164 125 A HN 0.650 nan 8.150 nan 0.000 0.505 126 W N 1.273 122.618 121.300 0.074 0.000 2.844 126 W HA 0.585 5.241 4.660 -0.006 0.000 0.340 126 W C -0.636 176.243 176.519 0.599 0.000 1.093 126 W CA -0.637 56.940 57.345 0.387 0.000 1.212 126 W CB 1.832 31.496 29.460 0.340 0.000 1.422 126 W HN 0.544 nan 8.180 nan 0.000 0.515 127 L N 4.497 126.268 121.223 0.915 0.000 2.295 127 L HA 0.804 5.141 4.340 -0.004 0.000 0.285 127 L C -0.432 176.795 176.870 0.594 0.000 1.035 127 L CA -0.843 54.459 54.840 0.770 0.000 0.806 127 L CB 0.749 43.225 42.059 0.696 0.000 1.214 127 L HN 0.324 nan 8.230 nan 0.000 0.426 128 V N 1.912 122.098 119.914 0.453 0.000 3.102 128 V HA 0.664 4.782 4.120 -0.004 0.000 0.312 128 V C -0.858 175.354 176.094 0.195 0.000 1.135 128 V CA -1.061 61.394 62.300 0.258 0.000 1.022 128 V CB 1.794 33.660 31.823 0.072 0.000 1.056 128 V HN 0.838 nan 8.190 nan 0.000 0.436 129 K N 1.684 122.156 120.400 0.119 0.000 2.265 129 K HA 0.362 4.680 4.320 -0.004 0.000 0.267 129 K C -0.894 175.713 176.600 0.012 0.000 0.994 129 K CA -0.436 55.896 56.287 0.075 0.000 0.860 129 K CB 1.213 33.762 32.500 0.082 0.000 1.099 129 K HN 0.930 nan 8.250 nan 0.000 0.448 130 D N 3.561 123.955 120.400 -0.011 0.000 2.374 130 D HA -0.013 4.625 4.640 -0.004 0.000 0.240 130 D C 0.819 177.101 176.300 -0.029 0.000 1.229 130 D CA -0.061 53.913 54.000 -0.044 0.000 0.895 130 D CB 1.211 41.980 40.800 -0.051 0.000 1.046 130 D HN 0.685 nan 8.370 nan 0.000 0.498 131 T N 0.956 115.493 114.554 -0.030 0.000 3.113 131 T HA -0.090 4.258 4.350 -0.004 0.000 0.263 131 T C 1.298 175.986 174.700 -0.021 0.000 1.143 131 T CA 0.197 62.287 62.100 -0.018 0.000 1.090 131 T CB 0.002 68.862 68.868 -0.013 0.000 0.922 131 T HN 0.167 nan 8.240 nan 0.000 0.521 132 N N 2.219 120.901 118.700 -0.030 0.000 2.223 132 N HA -0.060 4.678 4.740 -0.004 0.000 0.185 132 N C 1.942 177.439 175.510 -0.021 0.000 1.016 132 N CA 1.671 54.705 53.050 -0.026 0.000 0.863 132 N CB -0.185 38.283 38.487 -0.032 0.000 0.983 132 N HN 0.761 nan 8.380 nan 0.000 0.429 133 S N -3.125 112.562 115.700 -0.022 0.000 2.628 133 S HA 0.371 4.839 4.470 -0.004 0.000 0.246 133 S C 1.399 175.988 174.600 -0.019 0.000 1.062 133 S CA 0.531 58.718 58.200 -0.021 0.000 1.028 133 S CB 0.888 64.073 63.200 -0.026 0.000 0.985 133 S HN 0.323 nan 8.310 nan 0.000 0.551 134 G N 1.020 109.811 108.800 -0.016 0.000 2.199 134 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.254 134 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.254 134 G C -0.006 174.883 174.900 -0.018 0.000 0.982 134 G CA 0.372 45.465 45.100 -0.010 0.000 0.632 134 G HN 0.621 nan 8.290 nan 0.000 0.529 135 K N 0.218 120.598 120.400 -0.034 0.000 2.249 135 K HA 0.662 4.980 4.320 -0.004 0.000 0.280 135 K C 0.450 177.017 176.600 -0.056 0.000 1.033 135 K CA -0.584 55.663 56.287 -0.066 0.000 0.946 135 K CB 0.592 33.041 32.500 -0.086 0.000 1.005 135 K HN 0.081 nan 8.250 nan 0.000 0.469 136 L N 3.255 124.424 121.223 -0.091 0.000 2.417 136 L HA 0.343 4.681 4.340 -0.004 0.000 0.268 136 L C -0.130 176.711 176.870 -0.049 0.000 1.158 136 L CA 0.547 55.388 54.840 0.001 0.000 0.819 136 L CB 0.582 42.707 42.059 0.111 0.000 1.112 136 L HN 0.532 nan 8.230 nan 0.000 0.458 137 K N 1.210 121.762 120.400 0.253 0.000 2.502 137 K HA 0.576 4.894 4.320 -0.004 0.000 0.257 137 K C -1.494 175.484 176.600 0.630 0.000 0.938 137 K CA -0.869 55.643 56.287 0.375 0.000 0.819 137 K CB 2.516 35.133 32.500 0.195 0.000 1.333 137 K HN 0.148 nan 8.250 nan 0.000 0.434 138 V N 2.663 122.995 119.914 0.697 0.000 2.546 138 V HA 0.307 4.425 4.120 -0.004 0.000 0.284 138 V C -0.997 175.389 176.094 0.487 0.000 1.050 138 V CA -0.196 62.459 62.300 0.591 0.000 0.981 138 V CB 0.559 32.655 31.823 0.454 0.000 0.990 138 V HN 0.661 nan 8.190 nan 0.000 0.474 139 Y N 4.268 124.743 120.300 0.292 0.000 2.513 139 Y HA 0.516 5.064 4.550 -0.004 0.000 0.340 139 Y C -0.537 175.524 175.900 0.268 0.000 1.055 139 Y CA -1.018 57.222 58.100 0.233 0.000 1.020 139 Y CB 1.832 40.414 38.460 0.203 0.000 1.301 139 Y HN 0.711 nan 8.280 nan 0.000 0.453 140 Q N 3.009 122.641 119.800 -0.280 0.000 2.377 140 Q HA 0.770 5.108 4.340 -0.004 0.000 0.271 140 Q C -1.355 174.451 176.000 -0.323 0.000 1.077 140 Q CA -0.994 54.715 55.803 -0.157 0.000 0.820 140 Q CB 2.880 31.591 28.738 -0.044 0.000 1.347 140 Q HN 0.711 nan 8.270 nan 0.000 0.444 141 T N -1.455 113.111 114.554 0.020 0.000 2.908 141 T HA 0.439 4.787 4.350 -0.004 0.000 0.290 141 T C -0.999 173.853 174.700 0.253 0.000 1.034 141 T CA -0.669 61.503 62.100 0.121 0.000 1.010 141 T CB 1.531 70.549 68.868 0.248 0.000 1.068 141 T HN 0.696 nan 8.240 nan 0.000 0.481 142 H N 0.808 120.005 119.070 0.213 0.000 2.472 142 H HA 0.460 5.015 4.556 -0.001 0.000 0.338 142 H C 0.430 175.929 175.328 0.285 0.000 1.133 142 H CA 0.472 56.678 56.048 0.263 0.000 1.216 142 H CB 0.617 30.508 29.762 0.215 0.000 1.497 142 H HN 0.915 nan 8.280 nan 0.000 0.500 143 D N 2.339 122.644 120.400 -0.159 0.000 4.134 143 D HA -0.306 4.332 4.640 -0.004 0.000 0.141 143 D C 0.649 177.373 176.300 0.706 0.000 0.779 143 D CA 2.275 56.341 54.000 0.111 0.000 1.126 143 D CB -1.257 39.563 40.800 0.032 0.000 0.523 143 D HN 0.609 nan 8.370 nan 0.000 0.513 144 A N 1.571 124.724 122.820 0.556 0.000 2.387 144 A HA 0.509 4.827 4.320 -0.004 0.000 0.234 144 A C 1.185 178.984 177.584 0.358 0.000 1.253 144 A CA 1.004 53.312 52.037 0.453 0.000 0.894 144 A CB -0.205 18.949 19.000 0.257 0.000 0.963 144 A HN 0.604 nan 8.150 nan 0.000 0.508 145 G N -0.601 108.448 108.800 0.414 0.000 2.257 145 G HA2 0.202 4.160 3.960 -0.004 0.000 0.235 145 G HA3 0.202 4.160 3.960 -0.004 0.000 0.235 145 G C -0.098 174.913 174.900 0.185 0.000 1.225 145 G CA 0.803 46.102 45.100 0.332 0.000 0.878 145 G HN 0.680 nan 8.290 nan 0.000 0.505 146 C N 5.091 124.461 119.300 0.117 0.000 2.535 146 C HA 0.632 5.090 4.460 -0.004 0.000 0.319 146 C C -1.246 173.595 174.990 -0.250 0.000 1.171 146 C CA -1.646 57.284 59.018 -0.147 0.000 1.394 146 C CB 1.732 29.345 27.740 -0.212 0.000 1.990 146 C HN 0.596 nan 8.230 nan 0.000 0.466 147 P HA -0.090 nan 4.420 nan 0.000 0.219 147 P C 1.505 178.593 177.300 -0.354 0.000 1.146 147 P CA 1.326 64.150 63.100 -0.459 0.000 0.808 147 P CB -0.005 31.234 31.700 -0.768 0.000 0.779 148 L N -0.729 120.252 121.223 -0.404 0.000 2.263 148 L HA -0.155 4.183 4.340 -0.004 0.000 0.216 148 L C 2.193 178.954 176.870 -0.181 0.000 1.111 148 L CA 2.088 56.733 54.840 -0.326 0.000 0.773 148 L CB -1.692 40.083 42.059 -0.473 0.000 0.906 148 L HN 0.196 nan 8.230 nan 0.000 0.439 149 T N -3.515 110.972 114.554 -0.112 0.000 3.085 149 T HA -0.040 4.308 4.350 -0.004 0.000 0.263 149 T C 0.745 175.400 174.700 -0.075 0.000 1.127 149 T CA 0.374 62.442 62.100 -0.053 0.000 1.103 149 T CB -0.075 68.787 68.868 -0.012 0.000 0.921 149 T HN 0.228 nan 8.240 nan 0.000 0.510 150 E N 1.814 121.948 120.200 -0.111 0.000 2.376 150 E HA 0.260 4.608 4.350 -0.004 0.000 0.236 150 E C -2.428 174.086 176.600 -0.144 0.000 0.962 150 E CA -2.484 53.843 56.400 -0.121 0.000 0.768 150 E CB 1.527 31.138 29.700 -0.149 0.000 1.236 150 E HN 0.263 nan 8.360 nan 0.000 0.431 151 P HA -0.155 nan 4.420 nan 0.000 0.225 151 P C 1.087 178.331 177.300 -0.093 0.000 1.148 151 P CA 0.885 63.924 63.100 -0.101 0.000 0.779 151 P CB 0.212 31.869 31.700 -0.071 0.000 0.780 152 N N 0.162 118.804 118.700 -0.096 0.000 2.453 152 N HA -0.103 4.635 4.740 -0.004 0.000 0.183 152 N C 0.381 175.826 175.510 -0.108 0.000 1.041 152 N CA 0.672 53.670 53.050 -0.087 0.000 0.900 152 N CB -0.750 37.688 38.487 -0.080 0.000 0.961 152 N HN 0.229 nan 8.380 nan 0.000 0.443 153 L N 1.431 122.555 121.223 -0.165 0.000 2.352 153 L HA 0.256 4.593 4.340 -0.004 0.000 0.272 153 L C 0.321 177.092 176.870 -0.166 0.000 1.109 153 L CA -0.585 54.130 54.840 -0.208 0.000 0.952 153 L CB 0.347 42.171 42.059 -0.393 0.000 1.314 153 L HN -0.024 nan 8.230 nan 0.000 0.427 154 K N 5.478 125.834 120.400 -0.073 0.000 2.412 154 K HA 0.178 4.496 4.320 -0.004 0.000 0.284 154 K C -2.212 174.404 176.600 0.027 0.000 1.046 154 K CA -1.230 55.049 56.287 -0.013 0.000 0.999 154 K CB 0.684 33.211 32.500 0.044 0.000 0.941 154 K HN 0.126 nan 8.250 nan 0.000 0.474 155 P HA 0.015 nan 4.420 nan 0.000 0.276 155 P C -0.309 177.204 177.300 0.355 0.000 1.235 155 P CA 0.091 63.207 63.100 0.027 0.000 0.772 155 P CB 0.928 32.392 31.700 -0.393 0.000 0.871 156 L N 1.903 123.431 121.223 0.509 0.000 2.577 156 L HA 0.350 4.688 4.340 -0.004 0.000 0.225 156 L C 0.597 177.891 176.870 0.706 0.000 1.053 156 L CA 0.304 55.491 54.840 0.579 0.000 0.866 156 L CB 0.184 42.489 42.059 0.410 0.000 1.132 156 L HN 0.273 nan 8.230 nan 0.000 0.486 157 L N -0.924 120.769 121.223 0.783 0.000 2.545 157 L HA 0.570 4.908 4.340 -0.004 0.000 0.258 157 L C -0.994 176.217 176.870 0.568 0.000 0.942 157 L CA 0.132 55.351 54.840 0.633 0.000 0.855 157 L CB 2.379 44.666 42.059 0.380 0.000 1.374 157 L HN -0.176 nan 8.230 nan 0.000 0.411 158 T N 2.690 117.461 114.554 0.362 0.000 2.900 158 T HA 0.595 4.943 4.350 -0.004 0.000 0.303 158 T C -1.817 172.903 174.700 0.034 0.000 1.142 158 T CA -0.377 61.645 62.100 -0.129 0.000 1.007 158 T CB 1.151 69.366 68.868 -1.088 0.000 1.156 158 T HN 0.805 nan 8.240 nan 0.000 0.490 159 C N 4.200 123.334 119.300 -0.277 0.000 2.346 159 C HA 0.587 5.045 4.460 -0.004 0.000 0.326 159 C C -0.389 174.295 174.990 -0.510 0.000 1.224 159 C CA -0.819 57.857 59.018 -0.570 0.000 1.408 159 C CB 0.044 27.015 27.740 -1.281 0.000 2.089 159 C HN 0.960 nan 8.230 nan 0.000 0.456 160 D N 3.067 123.000 120.400 -0.779 0.000 2.417 160 D HA 0.168 4.805 4.640 -0.004 0.000 0.250 160 D C 0.905 176.824 176.300 -0.636 0.000 1.166 160 D CA 0.310 53.573 54.000 -1.227 0.000 0.881 160 D CB 1.251 41.023 40.800 -1.714 0.000 1.164 160 D HN 0.665 nan 8.370 nan 0.000 0.467 161 V N 1.484 121.040 119.914 -0.597 0.000 3.176 161 V HA 0.358 4.476 4.120 -0.004 0.000 0.332 161 V C 0.136 176.082 176.094 -0.247 0.000 1.414 161 V CA -0.985 61.168 62.300 -0.245 0.000 1.133 161 V CB -1.046 30.654 31.823 -0.205 0.000 1.088 161 V HN 0.287 nan 8.190 nan 0.000 0.473 162 W N 1.912 122.743 121.300 -0.782 0.000 2.257 162 W HA 0.254 4.911 4.660 -0.004 0.000 0.337 162 W C 1.599 177.596 176.519 -0.870 0.000 1.321 162 W CA 0.439 57.279 57.345 -0.841 0.000 1.267 162 W CB 0.242 28.953 29.460 -1.248 0.000 1.187 162 W HN 0.306 nan 8.180 nan 0.000 0.565 163 E N 0.826 120.675 120.200 -0.585 0.000 2.160 163 E HA -0.307 4.041 4.350 -0.004 0.000 0.195 163 E C 2.001 178.107 176.600 -0.822 0.000 0.991 163 E CA 1.751 57.631 56.400 -0.866 0.000 0.810 163 E CB -0.310 29.079 29.700 -0.518 0.000 0.742 163 E HN 0.684 nan 8.360 nan 0.000 0.466 164 H N -0.553 118.230 119.070 -0.479 0.000 2.489 164 H HA 0.092 4.648 4.556 -0.000 0.000 0.293 164 H C 1.875 176.830 175.328 -0.622 0.000 1.066 164 H CA 0.786 56.546 56.048 -0.479 0.000 1.305 164 H CB -0.031 29.344 29.762 -0.644 0.000 1.386 164 H HN 0.122 nan 8.280 nan 0.000 0.551 165 A N 1.192 123.595 122.820 -0.694 0.000 2.015 165 A HA -0.124 4.194 4.320 -0.004 0.000 0.219 165 A C 1.586 178.967 177.584 -0.338 0.000 1.163 165 A CA 1.225 52.898 52.037 -0.607 0.000 0.646 165 A CB -0.643 18.036 19.000 -0.534 0.000 0.806 165 A HN 0.784 nan 8.150 nan 0.000 0.448 166 Y N -7.207 112.835 120.300 -0.429 0.000 2.590 166 Y HA 0.404 4.954 4.550 -0.001 0.000 0.263 166 Y C 1.452 177.343 175.900 -0.015 0.000 1.069 166 Y CA -0.668 57.225 58.100 -0.346 0.000 1.242 166 Y CB -0.295 37.603 38.460 -0.937 0.000 1.357 166 Y HN 0.034 nan 8.280 nan 0.000 0.556 167 Y N 1.284 121.395 120.300 -0.315 0.000 2.293 167 Y HA -0.105 4.444 4.550 -0.002 0.000 0.291 167 Y C 2.227 178.134 175.900 0.012 0.000 1.137 167 Y CA 1.717 59.731 58.100 -0.143 0.000 1.202 167 Y CB 0.034 38.350 38.460 -0.240 0.000 0.990 167 Y HN 0.090 nan 8.280 nan 0.000 0.537 168 V N -0.232 119.762 119.914 0.134 0.000 2.295 168 V HA -0.289 3.829 4.120 -0.004 0.000 0.246 168 V C 1.623 177.740 176.094 0.039 0.000 1.049 168 V CA 2.296 64.661 62.300 0.107 0.000 1.024 168 V CB -0.415 31.487 31.823 0.131 0.000 0.648 168 V HN 0.316 nan 8.190 nan 0.000 0.447 169 D N -2.144 118.289 120.400 0.055 0.000 2.277 169 D HA 0.017 4.655 4.640 -0.004 0.000 0.209 169 D C 1.607 177.680 176.300 -0.379 0.000 0.970 169 D CA 0.937 54.854 54.000 -0.138 0.000 0.874 169 D CB 0.126 40.856 40.800 -0.116 0.000 0.982 169 D HN 0.568 nan 8.370 nan 0.000 0.504 170 Y N 0.124 120.428 120.300 0.006 0.000 2.453 170 Y HA 0.196 4.743 4.550 -0.005 0.000 0.247 170 Y C 0.993 176.801 175.900 -0.153 0.000 1.124 170 Y CA -0.346 57.751 58.100 -0.006 0.000 1.243 170 Y CB 0.487 39.003 38.460 0.093 0.000 1.213 170 Y HN -0.303 nan 8.280 nan 0.000 0.523 171 K N 0.407 120.624 120.400 -0.306 0.000 1.824 171 K HA -0.397 3.921 4.320 -0.004 0.000 0.120 171 K C 0.846 176.950 176.600 -0.827 0.000 1.268 171 K CA 2.170 57.848 56.287 -1.015 0.000 0.420 171 K CB -1.241 30.947 32.500 -0.521 0.000 0.586 171 K HN 0.541 nan 8.250 nan 0.000 0.907 172 N N 0.820 119.296 118.700 -0.372 0.000 2.512 172 N HA -0.071 4.667 4.740 -0.004 0.000 0.183 172 N C 0.103 175.677 175.510 0.106 0.000 1.073 172 N CA 0.982 54.075 53.050 0.072 0.000 0.911 172 N CB 0.127 38.682 38.487 0.113 0.000 0.964 172 N HN 0.324 nan 8.380 nan 0.000 0.447 173 D N 1.009 121.444 120.400 0.058 0.000 2.619 173 D HA 0.070 4.707 4.640 -0.004 0.000 0.224 173 D C 0.738 176.985 176.300 -0.088 0.000 1.133 173 D CA -0.190 53.832 54.000 0.036 0.000 1.017 173 D CB 0.009 40.869 40.800 0.099 0.000 1.077 173 D HN 0.240 nan 8.370 nan 0.000 0.503 174 R N 1.752 122.092 120.500 -0.266 0.000 2.115 174 R HA -0.133 4.204 4.340 -0.004 0.000 0.230 174 R C 1.792 177.918 176.300 -0.290 0.000 1.111 174 R CA 1.203 56.943 56.100 -0.600 0.000 0.976 174 R CB 0.142 30.084 30.300 -0.596 0.000 0.870 174 R HN 0.357 nan 8.270 nan 0.000 0.445 175 A N 0.793 123.525 122.820 -0.147 0.000 1.908 175 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 175 A C 2.317 179.858 177.584 -0.072 0.000 1.181 175 A CA 1.840 53.829 52.037 -0.080 0.000 0.627 175 A CB -0.706 18.280 19.000 -0.024 0.000 0.818 175 A HN 0.509 nan 8.150 nan 0.000 0.445 176 A N -1.580 121.212 122.820 -0.046 0.000 1.930 176 A HA -0.053 4.265 4.320 -0.004 0.000 0.217 176 A C 2.120 179.562 177.584 -0.238 0.000 1.175 176 A CA 1.613 53.654 52.037 0.007 0.000 0.627 176 A CB -0.753 18.378 19.000 0.219 0.000 0.815 176 A HN 0.821 nan 8.150 nan 0.000 0.443 177 Y N 0.618 120.489 120.300 -0.714 0.000 2.181 177 Y HA -0.142 4.406 4.550 -0.002 0.000 0.288 177 Y C 2.129 177.763 175.900 -0.444 0.000 1.146 177 Y CA 1.810 59.292 58.100 -1.029 0.000 1.164 177 Y CB -0.456 37.432 38.460 -0.953 0.000 0.982 177 Y HN 0.042 nan 8.280 nan 0.000 0.515 178 V N 0.826 120.411 119.914 -0.549 0.000 2.427 178 V HA -0.255 3.863 4.120 -0.004 0.000 0.248 178 V C 2.398 178.379 176.094 -0.188 0.000 1.051 178 V CA 1.893 63.902 62.300 -0.486 0.000 1.048 178 V CB -0.627 31.029 31.823 -0.279 0.000 0.666 178 V HN 0.380 nan 8.190 nan 0.000 0.456 179 Q N -0.191 119.598 119.800 -0.017 0.000 2.096 179 Q HA -0.184 4.154 4.340 -0.004 0.000 0.204 179 Q C 2.393 178.459 176.000 0.110 0.000 0.982 179 Q CA 2.196 58.100 55.803 0.168 0.000 0.850 179 Q CB -0.929 27.882 28.738 0.122 0.000 0.901 179 Q HN 0.592 nan 8.270 nan 0.000 0.422 180 T N 1.028 115.566 114.554 -0.026 0.000 2.746 180 T HA -0.126 4.222 4.350 -0.004 0.000 0.267 180 T C 1.448 176.101 174.700 -0.078 0.000 1.039 180 T CA 1.019 63.113 62.100 -0.010 0.000 1.142 180 T CB -0.400 68.485 68.868 0.028 0.000 0.866 180 T HN 0.273 nan 8.240 nan 0.000 0.444 181 F N 0.321 120.035 119.950 -0.394 0.000 2.120 181 F HA -0.141 4.384 4.527 -0.004 0.000 0.300 181 F C 1.758 177.350 175.800 -0.348 0.000 1.095 181 F CA 1.233 58.951 58.000 -0.470 0.000 1.249 181 F CB -0.499 38.061 39.000 -0.733 0.000 0.995 181 F HN 0.271 nan 8.300 nan 0.000 0.480 182 W N 0.735 121.979 121.300 -0.094 0.000 2.374 182 W HA -0.146 4.513 4.660 -0.001 0.000 0.288 182 W C 2.124 178.561 176.519 -0.136 0.000 1.218 182 W CA 1.272 58.555 57.345 -0.102 0.000 1.245 182 W CB -0.766 28.727 29.460 0.054 0.000 1.126 182 W HN 0.020 nan 8.180 nan 0.000 0.545 183 N N -0.222 118.525 118.700 0.079 0.000 2.512 183 N HA -0.085 4.653 4.740 -0.004 0.000 0.183 183 N C 1.170 176.615 175.510 -0.110 0.000 1.073 183 N CA 1.085 54.145 53.050 0.016 0.000 0.911 183 N CB 0.065 38.567 38.487 0.024 0.000 0.964 183 N HN 0.064 nan 8.380 nan 0.000 0.447 184 V N -3.405 116.348 119.914 -0.268 0.000 3.346 184 V HA 0.288 4.406 4.120 -0.004 0.000 0.309 184 V C 0.361 176.124 176.094 -0.552 0.000 1.457 184 V CA -0.449 61.629 62.300 -0.370 0.000 1.069 184 V CB -0.187 31.409 31.823 -0.378 0.000 0.944 184 V HN -0.224 nan 8.190 nan 0.000 0.449 185 V N 3.213 122.705 119.914 -0.704 0.000 2.617 185 V HA 0.088 4.206 4.120 -0.004 0.000 0.304 185 V C 0.785 176.394 176.094 -0.809 0.000 1.040 185 V CA 0.719 62.436 62.300 -0.971 0.000 1.149 185 V CB 0.416 31.534 31.823 -1.174 0.000 0.914 185 V HN 0.658 nan 8.190 nan 0.000 0.487 186 N N 4.426 122.746 118.700 -0.633 0.000 2.719 186 N HA 0.142 4.879 4.740 -0.004 0.000 0.243 186 N C 0.568 175.897 175.510 -0.302 0.000 1.104 186 N CA -0.253 52.581 53.050 -0.360 0.000 0.981 186 N CB 0.133 38.502 38.487 -0.196 0.000 1.290 186 N HN 0.690 nan 8.380 nan 0.000 0.513 187 W N 2.296 123.582 121.300 -0.023 0.000 2.392 187 W HA -0.074 4.584 4.660 -0.002 0.000 0.279 187 W C 1.845 178.366 176.519 0.003 0.000 1.225 187 W CA 0.190 57.536 57.345 0.002 0.000 1.233 187 W CB 0.238 29.694 29.460 -0.008 0.000 1.122 187 W HN 0.396 nan 8.180 nan 0.000 0.561 188 K N 0.185 120.684 120.400 0.166 0.000 2.057 188 K HA -0.207 4.111 4.320 -0.004 0.000 0.207 188 K C 1.859 178.502 176.600 0.071 0.000 1.049 188 K CA 1.497 57.845 56.287 0.103 0.000 0.931 188 K CB -0.577 31.959 32.500 0.060 0.000 0.714 188 K HN 0.183 nan 8.250 nan 0.000 0.440 189 N N 0.739 119.454 118.700 0.025 0.000 2.142 189 N HA -0.141 4.597 4.740 -0.004 0.000 0.186 189 N C 1.732 177.268 175.510 0.044 0.000 1.023 189 N CA 1.124 54.167 53.050 -0.012 0.000 0.852 189 N CB 0.155 38.580 38.487 -0.105 0.000 0.998 189 N HN -0.055 nan 8.380 nan 0.000 0.424 190 V N 1.530 121.506 119.914 0.102 0.000 2.287 190 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 190 V C 2.380 178.592 176.094 0.195 0.000 1.053 190 V CA 1.912 64.335 62.300 0.205 0.000 1.027 190 V CB -0.697 31.331 31.823 0.341 0.000 0.646 190 V HN 0.414 nan 8.190 nan 0.000 0.447 191 E N 0.083 120.388 120.200 0.175 0.000 2.085 191 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 191 E C 2.453 179.116 176.600 0.106 0.000 0.994 191 E CA 1.275 57.753 56.400 0.131 0.000 0.801 191 E CB -0.079 29.686 29.700 0.109 0.000 0.743 191 E HN 0.499 nan 8.360 nan 0.000 0.453 192 R N -0.302 120.254 120.500 0.093 0.000 2.152 192 R HA -0.112 4.226 4.340 -0.004 0.000 0.232 192 R C 2.156 178.517 176.300 0.103 0.000 1.117 192 R CA 1.162 57.309 56.100 0.080 0.000 0.981 192 R CB 0.024 30.358 30.300 0.056 0.000 0.870 192 R HN 0.242 nan 8.270 nan 0.000 0.451 193 Q N 0.255 120.139 119.800 0.139 0.000 2.432 193 Q HA 0.102 4.440 4.340 -0.004 0.000 0.205 193 Q C 1.110 177.207 176.000 0.162 0.000 0.945 193 Q CA 0.330 56.244 55.803 0.186 0.000 0.924 193 Q CB 0.060 28.973 28.738 0.291 0.000 1.016 193 Q HN 0.331 nan 8.270 nan 0.000 0.503 194 L N 0.000 121.305 121.223 0.137 0.000 2.949 194 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 194 L CA 0.000 54.908 54.840 0.113 0.000 0.813 194 L CB 0.000 42.116 42.059 0.095 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502