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 1lh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 A N -0.782 122.023 122.820 -0.026 0.000 1.485 2 A HA -0.074 4.248 4.320 0.003 0.000 0.220 2 A C 0.866 178.425 177.584 -0.042 0.000 0.519 2 A CA 1.343 53.361 52.037 -0.032 0.000 1.115 2 A CB -1.496 17.487 19.000 -0.028 0.000 1.457 2 A HN 1.750 nan 8.150 nan 0.000 0.718 3 L N -1.129 120.067 121.223 -0.044 0.000 2.075 3 L HA -0.023 4.318 4.340 0.003 0.000 0.690 3 L C 0.234 177.076 176.870 -0.046 0.000 1.325 3 L CA 0.255 55.062 54.840 -0.055 0.000 1.363 3 L CB -1.953 40.060 42.059 -0.076 0.000 2.209 3 L HN 1.438 nan 8.230 nan 0.000 0.923 4 T N -4.161 110.370 114.554 -0.038 0.000 2.828 4 T HA 0.286 4.637 4.350 0.003 0.000 0.290 4 T C 1.047 175.729 174.700 -0.029 0.000 1.019 4 T CA 0.152 62.234 62.100 -0.030 0.000 1.031 4 T CB 1.923 70.776 68.868 -0.024 0.000 1.001 4 T HN 0.484 nan 8.240 nan 0.000 0.531 5 E N 0.247 120.433 120.200 -0.023 0.000 2.204 5 E HA -0.155 4.197 4.350 0.003 0.000 0.195 5 E C 2.116 178.708 176.600 -0.013 0.000 0.990 5 E CA 1.290 57.679 56.400 -0.019 0.000 0.821 5 E CB -0.205 29.487 29.700 -0.013 0.000 0.750 5 E HN 0.803 nan 8.360 nan 0.000 0.477 6 S N -0.458 115.234 115.700 -0.013 0.000 2.414 6 S HA -0.116 4.356 4.470 0.003 0.000 0.227 6 S C 1.895 176.487 174.600 -0.013 0.000 1.022 6 S CA 0.570 58.765 58.200 -0.008 0.000 0.958 6 S CB -0.064 63.132 63.200 -0.008 0.000 0.797 6 S HN 0.281 nan 8.310 nan 0.000 0.493 7 Q N 0.954 120.740 119.800 -0.024 0.000 2.119 7 Q HA 0.109 4.451 4.340 0.003 0.000 0.201 7 Q C 2.531 178.509 176.000 -0.036 0.000 0.972 7 Q CA 1.375 57.158 55.803 -0.033 0.000 0.847 7 Q CB -0.469 28.242 28.738 -0.045 0.000 0.903 7 Q HN 0.789 nan 8.270 nan 0.000 0.433 8 A N 0.777 123.574 122.820 -0.039 0.000 1.969 8 A HA -0.043 4.279 4.320 0.003 0.000 0.218 8 A C 2.210 179.795 177.584 0.001 0.000 1.169 8 A CA 1.362 53.372 52.037 -0.045 0.000 0.635 8 A CB -0.527 18.443 19.000 -0.050 0.000 0.810 8 A HN 0.382 nan 8.150 nan 0.000 0.445 9 A N -0.147 122.680 122.820 0.013 0.000 1.930 9 A HA 0.047 4.368 4.320 0.003 0.000 0.217 9 A C 2.105 179.726 177.584 0.062 0.000 1.175 9 A CA 1.260 53.321 52.037 0.041 0.000 0.627 9 A CB -0.500 18.519 19.000 0.030 0.000 0.815 9 A HN 0.465 nan 8.150 nan 0.000 0.443 10 L N -0.559 120.691 121.223 0.044 0.000 2.046 10 L HA -0.147 4.195 4.340 0.003 0.000 0.208 10 L C 2.469 179.411 176.870 0.120 0.000 1.077 10 L CA 1.049 55.932 54.840 0.071 0.000 0.747 10 L CB -0.659 41.424 42.059 0.040 0.000 0.896 10 L HN 0.227 nan 8.230 nan 0.000 0.432 11 V N 0.147 120.088 119.914 0.044 0.000 2.407 11 V HA -0.292 3.829 4.120 0.003 0.000 0.248 11 V C 2.565 178.794 176.094 0.225 0.000 1.055 11 V CA 1.839 64.132 62.300 -0.013 0.000 1.049 11 V CB -0.543 31.063 31.823 -0.362 0.000 0.662 11 V HN 0.442 nan 8.190 nan 0.000 0.455 12 K N -0.082 120.458 120.400 0.232 0.000 2.057 12 K HA -0.174 4.147 4.320 0.003 0.000 0.206 12 K C 2.509 179.258 176.600 0.247 0.000 1.050 12 K CA 1.620 58.100 56.287 0.321 0.000 0.935 12 K CB -0.289 32.394 32.500 0.305 0.000 0.715 12 K HN 0.379 nan 8.250 nan 0.000 0.439 13 S N 0.359 116.180 115.700 0.202 0.000 2.356 13 S HA -0.148 4.324 4.470 0.003 0.000 0.223 13 S C 1.965 176.686 174.600 0.202 0.000 1.032 13 S CA 2.018 60.319 58.200 0.167 0.000 1.005 13 S CB -0.424 62.854 63.200 0.130 0.000 0.867 13 S HN 0.587 nan 8.310 nan 0.000 0.449 14 S N -0.821 115.060 115.700 0.301 0.000 2.423 14 S HA -0.118 4.354 4.470 0.003 0.000 0.231 14 S C 1.561 176.432 174.600 0.451 0.000 1.014 14 S CA 0.985 59.412 58.200 0.379 0.000 0.965 14 S CB -0.893 62.642 63.200 0.558 0.000 0.785 14 S HN 0.808 nan 8.310 nan 0.000 0.495 15 W N 2.465 123.968 121.300 0.338 0.000 2.436 15 W HA 0.165 4.826 4.660 0.002 0.000 0.284 15 W C 1.913 178.465 176.519 0.055 0.000 1.225 15 W CA 0.986 58.463 57.345 0.220 0.000 1.271 15 W CB -0.138 29.279 29.460 -0.072 0.000 1.114 15 W HN 0.346 nan 8.180 nan 0.000 0.559 16 E N 0.071 120.228 120.200 -0.071 0.000 2.072 16 E HA -0.229 4.123 4.350 0.003 0.000 0.191 16 E C 1.919 178.353 176.600 -0.277 0.000 0.985 16 E CA 1.638 57.844 56.400 -0.324 0.000 0.801 16 E CB -0.321 29.343 29.700 -0.059 0.000 0.750 16 E HN 0.411 nan 8.360 nan 0.000 0.452 17 E N 0.251 120.400 120.200 -0.086 0.000 2.118 17 E HA -0.216 4.136 4.350 0.003 0.000 0.195 17 E C 1.878 178.412 176.600 -0.110 0.000 0.992 17 E CA 0.884 57.244 56.400 -0.068 0.000 0.804 17 E CB -0.213 29.492 29.700 0.009 0.000 0.741 17 E HN 0.215 nan 8.360 nan 0.000 0.458 18 F N 2.248 122.008 119.950 -0.317 0.000 2.102 18 F HA -0.206 4.322 4.527 0.002 0.000 0.298 18 F C 1.988 177.604 175.800 -0.306 0.000 1.105 18 F CA 1.733 59.501 58.000 -0.387 0.000 1.239 18 F CB -0.187 38.563 39.000 -0.418 0.000 0.991 18 F HN -0.101 nan 8.300 nan 0.000 0.474 19 N N 0.250 118.660 118.700 -0.485 0.000 2.512 19 N HA -0.036 4.706 4.740 0.003 0.000 0.183 19 N C 1.536 176.802 175.510 -0.407 0.000 1.073 19 N CA 0.813 53.554 53.050 -0.515 0.000 0.911 19 N CB -0.239 37.748 38.487 -0.834 0.000 0.964 19 N HN 0.356 nan 8.380 nan 0.000 0.447 20 A N -0.525 122.090 122.820 -0.341 0.000 2.172 20 A HA -0.004 4.317 4.320 0.003 0.000 0.216 20 A C 0.900 178.328 177.584 -0.261 0.000 1.154 20 A CA 0.784 52.675 52.037 -0.243 0.000 0.701 20 A CB -0.280 18.625 19.000 -0.158 0.000 0.789 20 A HN 0.478 nan 8.150 nan 0.000 0.465 21 N N -0.190 118.291 118.700 -0.365 0.000 2.666 21 N HA 0.212 4.954 4.740 0.003 0.000 0.253 21 N C 0.450 175.584 175.510 -0.627 0.000 1.621 21 N CA -0.381 52.369 53.050 -0.501 0.000 0.785 21 N CB 0.286 38.351 38.487 -0.704 0.000 1.332 21 N HN 0.004 nan 8.380 nan 0.000 0.514 22 I N 1.106 121.390 120.570 -0.476 0.000 2.113 22 I HA -0.170 4.001 4.170 0.003 0.000 0.242 22 I C -0.753 175.195 176.117 -0.282 0.000 1.064 22 I CA 1.702 62.757 61.300 -0.407 0.000 1.320 22 I CB -1.938 35.943 38.000 -0.200 0.000 1.028 22 I HN 0.384 nan 8.210 nan 0.000 0.406 23 P HA -0.139 nan 4.420 nan 0.000 0.219 23 P C 1.793 179.020 177.300 -0.121 0.000 1.150 23 P CA 1.476 64.499 63.100 -0.128 0.000 0.814 23 P CB -0.036 31.585 31.700 -0.131 0.000 0.787 24 K N -0.846 119.400 120.400 -0.256 0.000 1.991 24 K HA -0.164 4.157 4.320 0.003 0.000 0.207 24 K C 2.116 178.632 176.600 -0.140 0.000 1.045 24 K CA 1.290 57.431 56.287 -0.243 0.000 0.937 24 K CB -0.406 31.823 32.500 -0.452 0.000 0.720 24 K HN 0.101 nan 8.250 nan 0.000 0.438 25 H N 0.092 119.014 119.070 -0.247 0.000 2.423 25 H HA -0.070 4.487 4.556 0.003 0.000 0.297 25 H C 2.275 177.601 175.328 -0.003 0.000 1.075 25 H CA 1.850 57.747 56.048 -0.252 0.000 1.342 25 H CB -0.559 28.688 29.762 -0.859 0.000 1.395 25 H HN 0.513 nan 8.280 nan 0.000 0.530 26 T N -1.775 112.833 114.554 0.090 0.000 2.857 26 T HA -0.179 4.173 4.350 0.003 0.000 0.266 26 T C 1.983 176.940 174.700 0.429 0.000 1.048 26 T CA 1.574 63.857 62.100 0.304 0.000 1.139 26 T CB -0.460 68.554 68.868 0.244 0.000 0.874 26 T HN 0.526 nan 8.240 nan 0.000 0.455 27 H N 0.771 119.960 119.070 0.199 0.000 2.436 27 H HA 0.243 4.800 4.556 0.003 0.000 0.294 27 H C 2.516 177.950 175.328 0.177 0.000 1.048 27 H CA 1.075 57.237 56.048 0.189 0.000 1.353 27 H CB -0.116 29.689 29.762 0.071 0.000 1.414 27 H HN 0.212 nan 8.280 nan 0.000 0.536 28 R N 0.123 120.729 120.500 0.178 0.000 2.070 28 R HA -0.118 4.224 4.340 0.003 0.000 0.233 28 R C 2.092 178.431 176.300 0.066 0.000 1.137 28 R CA 1.791 57.952 56.100 0.102 0.000 0.945 28 R CB -1.400 29.010 30.300 0.183 0.000 0.845 28 R HN 0.427 nan 8.270 nan 0.000 0.430 29 F N 0.248 120.237 119.950 0.064 0.000 2.063 29 F HA -0.231 4.297 4.527 0.003 0.000 0.298 29 F C 1.718 177.442 175.800 -0.126 0.000 1.109 29 F CA 1.843 59.868 58.000 0.043 0.000 1.212 29 F CB -0.762 38.343 39.000 0.175 0.000 0.973 29 F HN 0.073 nan 8.300 nan 0.000 0.480 30 F N 0.202 119.958 119.950 -0.322 0.000 2.202 30 F HA -0.256 4.273 4.527 0.003 0.000 0.301 30 F C 2.337 177.905 175.800 -0.388 0.000 1.082 30 F CA 0.819 58.565 58.000 -0.423 0.000 1.313 30 F CB -0.542 38.306 39.000 -0.255 0.000 1.024 30 F HN 0.018 nan 8.300 nan 0.000 0.495 31 I N -0.203 120.227 120.570 -0.234 0.000 2.252 31 I HA -0.239 3.933 4.170 0.003 0.000 0.245 31 I C 2.319 178.334 176.117 -0.171 0.000 1.102 31 I CA 1.466 62.643 61.300 -0.206 0.000 1.385 31 I CB -1.239 36.631 38.000 -0.217 0.000 1.064 31 I HN 0.193 nan 8.210 nan 0.000 0.414 32 L N -0.187 120.911 121.223 -0.208 0.000 2.201 32 L HA -0.136 4.205 4.340 0.003 0.000 0.212 32 L C 2.593 179.331 176.870 -0.219 0.000 1.105 32 L CA 0.476 55.211 54.840 -0.175 0.000 0.775 32 L CB -0.412 41.559 42.059 -0.148 0.000 0.913 32 L HN 0.017 nan 8.230 nan 0.000 0.440 33 V N -0.254 119.444 119.914 -0.361 0.000 2.255 33 V HA -0.302 3.820 4.120 0.003 0.000 0.247 33 V C 2.297 178.325 176.094 -0.111 0.000 1.051 33 V CA 1.533 63.663 62.300 -0.282 0.000 1.018 33 V CB -0.416 31.184 31.823 -0.371 0.000 0.641 33 V HN 0.275 nan 8.190 nan 0.000 0.445 34 L N -0.251 120.921 121.223 -0.086 0.000 2.291 34 L HA -0.063 4.279 4.340 0.003 0.000 0.214 34 L C 2.358 179.210 176.870 -0.030 0.000 1.120 34 L CA 1.452 56.275 54.840 -0.029 0.000 0.799 34 L CB -1.079 40.965 42.059 -0.025 0.000 0.925 34 L HN 0.441 nan 8.230 nan 0.000 0.446 35 E N -0.722 119.446 120.200 -0.053 0.000 2.112 35 E HA -0.118 4.234 4.350 0.003 0.000 0.190 35 E C 2.286 178.868 176.600 -0.030 0.000 0.979 35 E CA 0.837 57.214 56.400 -0.039 0.000 0.814 35 E CB 0.026 29.697 29.700 -0.049 0.000 0.762 35 E HN 0.443 nan 8.360 nan 0.000 0.460 36 I N 0.489 121.037 120.570 -0.037 0.000 2.406 36 I HA -0.084 4.087 4.170 0.003 0.000 0.249 36 I C 0.878 176.996 176.117 0.000 0.000 1.122 36 I CA 0.470 61.756 61.300 -0.022 0.000 1.431 36 I CB 0.335 38.315 38.000 -0.035 0.000 1.087 36 I HN -0.072 nan 8.210 nan 0.000 0.424 37 A N 0.259 123.086 122.820 0.012 0.000 2.872 37 A HA 0.426 4.748 4.320 0.003 0.000 0.305 37 A C -2.006 175.608 177.584 0.050 0.000 1.171 37 A CA -0.896 51.167 52.037 0.043 0.000 0.782 37 A CB 0.028 19.078 19.000 0.082 0.000 1.329 37 A HN -0.091 nan 8.150 nan 0.000 0.432 38 P HA -0.252 nan 4.420 nan 0.000 0.217 38 P C 1.648 178.977 177.300 0.049 0.000 1.151 38 P CA 2.221 65.340 63.100 0.033 0.000 0.849 38 P CB 0.215 31.927 31.700 0.021 0.000 0.787 39 A N 0.075 122.931 122.820 0.059 0.000 2.070 39 A HA -0.026 4.295 4.320 0.003 0.000 0.220 39 A C 2.292 179.925 177.584 0.082 0.000 1.159 39 A CA 1.623 53.698 52.037 0.064 0.000 0.656 39 A CB -1.397 17.644 19.000 0.069 0.000 0.800 39 A HN 0.227 nan 8.150 nan 0.000 0.453 40 A N -0.091 122.797 122.820 0.112 0.000 2.178 40 A HA -0.126 4.196 4.320 0.003 0.000 0.218 40 A C 1.986 179.672 177.584 0.171 0.000 1.157 40 A CA 1.701 53.822 52.037 0.140 0.000 0.689 40 A CB -0.447 18.674 19.000 0.201 0.000 0.787 40 A HN 0.612 nan 8.150 nan 0.000 0.465 41 K N 0.152 120.623 120.400 0.119 0.000 2.097 41 K HA -0.162 4.159 4.320 0.003 0.000 0.205 41 K C 0.958 177.587 176.600 0.049 0.000 1.050 41 K CA 1.491 57.840 56.287 0.104 0.000 0.938 41 K CB -0.253 32.272 32.500 0.042 0.000 0.718 41 K HN 0.479 nan 8.250 nan 0.000 0.442 42 D N 1.030 121.435 120.400 0.010 0.000 2.311 42 D HA -0.157 4.485 4.640 0.003 0.000 0.212 42 D C 1.799 178.044 176.300 -0.091 0.000 0.972 42 D CA 0.886 54.866 54.000 -0.034 0.000 0.887 42 D CB 0.101 40.889 40.800 -0.022 0.000 0.915 42 D HN 0.337 nan 8.370 nan 0.000 0.497 43 L N -0.471 120.665 121.223 -0.146 0.000 2.217 43 L HA -0.025 4.317 4.340 0.003 0.000 0.211 43 L C 0.537 177.125 176.870 -0.469 0.000 1.107 43 L CA 0.464 55.086 54.840 -0.363 0.000 0.783 43 L CB -0.115 41.527 42.059 -0.694 0.000 0.919 43 L HN -0.123 nan 8.230 nan 0.000 0.442 44 F N -0.301 119.428 119.950 -0.369 0.000 2.385 44 F HA 0.125 4.653 4.527 0.002 0.000 0.360 44 F C 1.617 177.027 175.800 -0.650 0.000 1.122 44 F CA -0.509 57.065 58.000 -0.711 0.000 1.090 44 F CB 1.302 39.688 39.000 -1.024 0.000 1.150 44 F HN -0.103 nan 8.300 nan 0.000 0.472 45 S N 2.869 118.333 115.700 -0.394 0.000 2.387 45 S HA -0.299 4.173 4.470 0.003 0.000 0.230 45 S C 1.650 176.207 174.600 -0.072 0.000 1.035 45 S CA 1.496 59.605 58.200 -0.152 0.000 1.014 45 S CB -1.003 62.174 63.200 -0.038 0.000 0.836 45 S HN 0.690 nan 8.310 nan 0.000 0.466 46 F N 0.400 120.346 119.950 -0.006 0.000 2.780 46 F HA 0.473 5.002 4.527 0.002 0.000 0.299 46 F C 1.534 177.294 175.800 -0.067 0.000 1.146 46 F CA -0.233 57.743 58.000 -0.040 0.000 1.428 46 F CB -0.367 38.594 39.000 -0.066 0.000 1.115 46 F HN 0.088 nan 8.300 nan 0.000 0.583 47 L N 0.109 121.270 121.223 -0.104 0.000 2.425 47 L HA 0.186 4.527 4.340 0.003 0.000 0.215 47 L C 0.857 177.707 176.870 -0.032 0.000 1.065 47 L CA -0.073 54.739 54.840 -0.046 0.000 0.842 47 L CB -0.272 41.718 42.059 -0.115 0.000 1.033 47 L HN -0.141 nan 8.230 nan 0.000 0.474 48 K N 1.410 121.777 120.400 -0.055 0.000 2.466 48 K HA 0.144 4.465 4.320 0.003 0.000 0.278 48 K C 0.978 177.571 176.600 -0.011 0.000 1.048 48 K CA 0.856 57.124 56.287 -0.033 0.000 1.088 48 K CB 0.195 32.670 32.500 -0.042 0.000 0.884 48 K HN 0.347 nan 8.250 nan 0.000 0.478 49 G N 1.886 110.682 108.800 -0.006 0.000 2.254 49 G HA2 -0.305 3.656 3.960 0.003 0.000 0.225 49 G HA3 -0.305 3.656 3.960 0.003 0.000 0.225 49 G C 0.445 175.348 174.900 0.005 0.000 1.003 49 G CA 0.241 45.341 45.100 0.001 0.000 0.622 49 G HN 0.738 nan 8.290 nan 0.000 0.507 50 T N -1.670 112.888 114.554 0.008 0.000 2.754 50 T HA 0.674 5.025 4.350 0.003 0.000 0.286 50 T C 1.261 175.966 174.700 0.009 0.000 0.997 50 T CA 1.088 63.196 62.100 0.012 0.000 0.982 50 T CB 1.807 70.687 68.868 0.020 0.000 1.027 50 T HN 0.788 nan 8.240 nan 0.000 0.529 51 S N -0.658 115.049 115.700 0.012 0.000 2.691 51 S HA 0.241 4.713 4.470 0.003 0.000 0.241 51 S C 0.348 174.956 174.600 0.014 0.000 1.077 51 S CA -0.273 57.933 58.200 0.011 0.000 0.900 51 S CB -0.159 63.047 63.200 0.010 0.000 0.805 51 S HN 0.783 nan 8.310 nan 0.000 0.529 52 E N 1.087 121.300 120.200 0.021 0.000 2.222 52 E HA 0.414 4.766 4.350 0.003 0.000 0.267 52 E C -1.129 175.498 176.600 0.044 0.000 0.963 52 E CA -0.724 55.697 56.400 0.035 0.000 0.837 52 E CB 2.005 31.732 29.700 0.045 0.000 1.183 52 E HN 0.081 nan 8.360 nan 0.000 0.403 53 V N 4.389 124.338 119.914 0.059 0.000 2.450 53 V HA 0.053 4.174 4.120 0.003 0.000 0.281 53 V C -1.877 174.307 176.094 0.149 0.000 1.019 53 V CA -1.209 61.129 62.300 0.063 0.000 1.062 53 V CB -0.356 31.448 31.823 -0.032 0.000 0.979 53 V HN 0.575 nan 8.190 nan 0.000 0.477 54 P HA 0.021 nan 4.420 nan 0.000 0.265 54 P C 0.076 177.439 177.300 0.105 0.000 1.187 54 P CA 0.234 63.374 63.100 0.066 0.000 0.766 54 P CB 0.646 32.362 31.700 0.026 0.000 0.820 55 Q N 1.383 121.183 119.800 0.000 0.000 2.392 55 Q HA 0.079 4.420 4.340 0.003 0.000 0.219 55 Q C 0.018 175.962 176.000 -0.092 0.000 0.895 55 Q CA 0.702 56.435 55.803 -0.117 0.000 0.929 55 Q CB 0.090 28.651 28.738 -0.296 0.000 1.077 55 Q HN 0.545 nan 8.270 nan 0.000 0.532 56 N N 1.284 119.942 118.700 -0.069 0.000 2.679 56 N HA 0.100 4.841 4.740 0.003 0.000 0.302 56 N C -1.427 174.046 175.510 -0.062 0.000 1.941 56 N CA -0.140 52.869 53.050 -0.068 0.000 0.875 56 N CB 0.627 39.075 38.487 -0.066 0.000 1.278 56 N HN 0.036 nan 8.380 nan 0.000 0.490 57 N N 1.357 120.010 118.700 -0.078 0.000 2.424 57 N HA 0.241 4.982 4.740 0.003 0.000 0.271 57 N C -1.973 173.455 175.510 -0.136 0.000 0.985 57 N CA -1.885 51.104 53.050 -0.102 0.000 0.921 57 N CB 1.880 40.291 38.487 -0.127 0.000 1.149 57 N HN 0.045 nan 8.380 nan 0.000 0.492 58 P HA -0.009 nan 4.420 nan 0.000 0.225 58 P C 0.735 177.976 177.300 -0.099 0.000 1.156 58 P CA 0.897 63.953 63.100 -0.073 0.000 0.787 58 P CB 0.703 32.382 31.700 -0.034 0.000 0.802 59 E N -0.121 119.982 120.200 -0.161 0.000 2.046 59 E HA -0.104 4.247 4.350 0.003 0.000 0.190 59 E C 2.039 178.346 176.600 -0.488 0.000 0.982 59 E CA 0.573 56.861 56.400 -0.187 0.000 0.800 59 E CB -0.578 29.064 29.700 -0.096 0.000 0.756 59 E HN 0.172 nan 8.360 nan 0.000 0.449 60 L N 1.172 121.873 121.223 -0.871 0.000 2.012 60 L HA -0.293 4.048 4.340 0.003 0.000 0.210 60 L C 2.378 179.147 176.870 -0.169 0.000 1.073 60 L CA 1.588 55.803 54.840 -1.041 0.000 0.748 60 L CB -0.086 41.424 42.059 -0.914 0.000 0.891 60 L HN 0.147 nan 8.230 nan 0.000 0.431 61 Q N -0.595 119.154 119.800 -0.086 0.000 2.079 61 Q HA -0.164 4.177 4.340 0.003 0.000 0.200 61 Q C 2.311 178.382 176.000 0.119 0.000 0.974 61 Q CA 1.469 57.307 55.803 0.058 0.000 0.840 61 Q CB -0.246 28.496 28.738 0.006 0.000 0.898 61 Q HN 0.723 nan 8.270 nan 0.000 0.430 62 A N 0.343 123.213 122.820 0.083 0.000 1.898 62 A HA -0.244 4.078 4.320 0.003 0.000 0.216 62 A C 1.740 179.446 177.584 0.205 0.000 1.181 62 A CA 1.785 53.897 52.037 0.126 0.000 0.620 62 A CB -0.840 18.214 19.000 0.089 0.000 0.819 62 A HN 0.502 nan 8.150 nan 0.000 0.442 63 H N -0.104 119.046 119.070 0.133 0.000 2.251 63 H HA -0.084 4.473 4.556 0.002 0.000 0.294 63 H C 2.221 177.732 175.328 0.306 0.000 1.078 63 H CA 2.462 58.664 56.048 0.256 0.000 1.246 63 H CB -0.232 29.741 29.762 0.352 0.000 1.358 63 H HN 0.389 nan 8.280 nan 0.000 0.488 64 A N 0.096 123.271 122.820 0.591 0.000 1.978 64 A HA -0.115 4.207 4.320 0.003 0.000 0.220 64 A C 2.641 180.441 177.584 0.360 0.000 1.170 64 A CA 1.568 53.856 52.037 0.419 0.000 0.636 64 A CB -1.436 17.836 19.000 0.453 0.000 0.810 64 A HN 0.682 nan 8.150 nan 0.000 0.448 65 G N -0.387 108.620 108.800 0.345 0.000 2.408 65 G HA2 -0.209 3.753 3.960 0.003 0.000 0.217 65 G HA3 -0.209 3.753 3.960 0.003 0.000 0.217 65 G C 1.658 176.786 174.900 0.380 0.000 1.150 65 G CA 1.069 46.413 45.100 0.407 0.000 0.776 65 G HN 0.594 nan 8.290 nan 0.000 0.542 66 K N 0.049 120.598 120.400 0.248 0.000 2.057 66 K HA 0.006 4.328 4.320 0.003 0.000 0.206 66 K C 2.556 179.252 176.600 0.161 0.000 1.050 66 K CA 0.918 57.316 56.287 0.184 0.000 0.935 66 K CB -0.282 32.278 32.500 0.099 0.000 0.715 66 K HN 0.190 nan 8.250 nan 0.000 0.439 67 V N 0.934 120.926 119.914 0.131 0.000 2.282 67 V HA -0.277 3.845 4.120 0.003 0.000 0.249 67 V C 1.977 178.063 176.094 -0.013 0.000 1.057 67 V CA 1.916 64.232 62.300 0.025 0.000 1.032 67 V CB -0.570 31.192 31.823 -0.101 0.000 0.645 67 V HN 0.204 nan 8.190 nan 0.000 0.447 68 F N -0.144 119.767 119.950 -0.064 0.000 2.325 68 F HA -0.040 4.489 4.527 0.002 0.000 0.299 68 F C 2.428 178.333 175.800 0.176 0.000 1.090 68 F CA 1.560 59.534 58.000 -0.043 0.000 1.392 68 F CB -0.208 38.508 39.000 -0.472 0.000 1.053 68 F HN -0.002 nan 8.300 nan 0.000 0.521 69 K N 0.752 121.406 120.400 0.424 0.000 2.097 69 K HA -0.133 4.188 4.320 0.003 0.000 0.205 69 K C 1.987 178.580 176.600 -0.012 0.000 1.050 69 K CA 1.048 57.445 56.287 0.183 0.000 0.938 69 K CB -0.220 32.457 32.500 0.294 0.000 0.718 69 K HN 0.290 nan 8.250 nan 0.000 0.442 70 L N 0.574 121.815 121.223 0.031 0.000 2.056 70 L HA -0.178 4.164 4.340 0.003 0.000 0.207 70 L C 2.332 179.143 176.870 -0.098 0.000 1.078 70 L CA 0.783 55.595 54.840 -0.047 0.000 0.749 70 L CB -0.366 41.680 42.059 -0.020 0.000 0.901 70 L HN -0.002 nan 8.230 nan 0.000 0.433 71 V N -0.682 119.212 119.914 -0.033 0.000 2.392 71 V HA -0.358 3.763 4.120 0.003 0.000 0.249 71 V C 2.200 178.192 176.094 -0.170 0.000 1.059 71 V CA 2.184 64.476 62.300 -0.012 0.000 1.051 71 V CB -0.849 31.088 31.823 0.190 0.000 0.658 71 V HN 0.492 nan 8.190 nan 0.000 0.455 72 Y N 1.149 121.256 120.300 -0.322 0.000 2.200 72 Y HA -0.170 4.381 4.550 0.002 0.000 0.290 72 Y C 2.505 178.130 175.900 -0.459 0.000 1.137 72 Y CA 1.922 59.701 58.100 -0.535 0.000 1.163 72 Y CB -0.117 37.901 38.460 -0.738 0.000 0.988 72 Y HN 0.298 nan 8.280 nan 0.000 0.518 73 E N 0.492 120.165 120.200 -0.879 0.000 2.150 73 E HA -0.179 4.173 4.350 0.003 0.000 0.193 73 E C 2.359 178.627 176.600 -0.555 0.000 0.985 73 E CA 0.769 56.663 56.400 -0.842 0.000 0.814 73 E CB -0.243 29.177 29.700 -0.467 0.000 0.752 73 E HN 0.636 nan 8.360 nan 0.000 0.466 74 A N 1.633 124.211 122.820 -0.404 0.000 1.908 74 A HA -0.174 4.148 4.320 0.003 0.000 0.218 74 A C 2.413 179.814 177.584 -0.305 0.000 1.181 74 A CA 1.798 53.657 52.037 -0.296 0.000 0.627 74 A CB -0.644 18.220 19.000 -0.227 0.000 0.818 74 A HN 0.303 nan 8.150 nan 0.000 0.445 75 A N -0.328 122.270 122.820 -0.370 0.000 1.972 75 A HA -0.029 4.292 4.320 0.003 0.000 0.219 75 A C 1.968 179.379 177.584 -0.290 0.000 1.169 75 A CA 1.586 53.426 52.037 -0.328 0.000 0.635 75 A CB -0.415 18.347 19.000 -0.397 0.000 0.810 75 A HN 0.435 nan 8.150 nan 0.000 0.446 76 I N -0.470 119.872 120.570 -0.380 0.000 2.406 76 I HA -0.177 3.995 4.170 0.003 0.000 0.249 76 I C 2.541 178.522 176.117 -0.227 0.000 1.122 76 I CA 1.524 62.650 61.300 -0.291 0.000 1.431 76 I CB -1.484 36.282 38.000 -0.389 0.000 1.087 76 I HN 0.534 nan 8.210 nan 0.000 0.424 77 Q N 1.050 120.696 119.800 -0.257 0.000 2.124 77 Q HA -0.166 4.176 4.340 0.003 0.000 0.202 77 Q C 2.405 178.314 176.000 -0.150 0.000 0.977 77 Q CA 1.326 57.015 55.803 -0.189 0.000 0.850 77 Q CB 0.026 28.648 28.738 -0.193 0.000 0.901 77 Q HN 0.459 nan 8.270 nan 0.000 0.429 78 L N 0.509 121.636 121.223 -0.158 0.000 2.083 78 L HA -0.172 4.170 4.340 0.003 0.000 0.209 78 L C 2.643 179.453 176.870 -0.100 0.000 1.083 78 L CA 1.197 55.964 54.840 -0.122 0.000 0.752 78 L CB -0.383 41.601 42.059 -0.125 0.000 0.899 78 L HN 0.341 nan 8.230 nan 0.000 0.433 79 E N -0.037 120.099 120.200 -0.107 0.000 2.112 79 E HA -0.128 4.224 4.350 0.003 0.000 0.190 79 E C 2.181 178.739 176.600 -0.070 0.000 0.979 79 E CA 0.979 57.330 56.400 -0.082 0.000 0.814 79 E CB 0.289 29.940 29.700 -0.081 0.000 0.762 79 E HN 0.288 nan 8.360 nan 0.000 0.460 80 V N 0.880 120.746 119.914 -0.080 0.000 2.283 80 V HA -0.204 3.917 4.120 0.003 0.000 0.243 80 V C 2.623 178.681 176.094 -0.060 0.000 1.039 80 V CA 2.367 64.627 62.300 -0.066 0.000 1.016 80 V CB -0.588 31.190 31.823 -0.075 0.000 0.650 80 V HN 0.486 nan 8.190 nan 0.000 0.449 81 T N -4.023 110.489 114.554 -0.070 0.000 3.042 81 T HA 0.369 4.720 4.350 0.003 0.000 0.245 81 T C 1.596 176.261 174.700 -0.059 0.000 1.029 81 T CA 1.232 63.294 62.100 -0.063 0.000 1.120 81 T CB 0.947 69.773 68.868 -0.071 0.000 0.917 81 T HN 0.965 nan 8.240 nan 0.000 0.467 82 G N 0.945 109.706 108.800 -0.065 0.000 2.195 82 G HA2 -0.141 3.820 3.960 0.003 0.000 0.224 82 G HA3 -0.141 3.820 3.960 0.003 0.000 0.224 82 G C 0.186 175.046 174.900 -0.066 0.000 0.990 82 G CA 0.364 45.428 45.100 -0.060 0.000 0.639 82 G HN 1.619 nan 8.290 nan 0.000 0.514 83 V N -2.488 117.381 119.914 -0.075 0.000 3.158 83 V HA 0.917 5.039 4.120 0.003 0.000 0.311 83 V C 0.112 176.147 176.094 -0.098 0.000 1.181 83 V CA -1.049 61.204 62.300 -0.079 0.000 1.054 83 V CB 2.142 33.923 31.823 -0.069 0.000 1.085 83 V HN 0.640 nan 8.190 nan 0.000 0.446 84 V N 1.923 121.776 119.914 -0.100 0.000 2.333 84 V HA 0.364 4.486 4.120 0.003 0.000 0.274 84 V C 0.178 176.213 176.094 -0.097 0.000 1.028 84 V CA -0.487 61.745 62.300 -0.113 0.000 0.851 84 V CB 1.088 32.837 31.823 -0.123 0.000 1.000 84 V HN 0.718 nan 8.190 nan 0.000 0.456 85 V N 4.653 124.510 119.914 -0.094 0.000 2.446 85 V HA 0.104 4.226 4.120 0.003 0.000 0.276 85 V C 0.846 176.897 176.094 -0.072 0.000 1.030 85 V CA -0.037 62.217 62.300 -0.077 0.000 1.033 85 V CB 0.757 32.537 31.823 -0.073 0.000 0.993 85 V HN 0.943 nan 8.190 nan 0.000 0.477 86 T N 5.561 120.077 114.554 -0.063 0.000 2.727 86 T HA 0.282 4.633 4.350 0.003 0.000 0.295 86 T C 0.038 174.713 174.700 -0.042 0.000 0.915 86 T CA -0.471 61.596 62.100 -0.054 0.000 1.066 86 T CB 0.279 69.116 68.868 -0.050 0.000 0.891 86 T HN 0.920 nan 8.240 nan 0.000 0.516 87 D N 2.428 122.805 120.400 -0.037 0.000 2.627 87 D HA 0.499 5.141 4.640 0.003 0.000 0.259 87 D C 1.445 177.737 176.300 -0.014 0.000 1.164 87 D CA -0.819 53.166 54.000 -0.026 0.000 1.087 87 D CB 0.498 41.281 40.800 -0.029 0.000 1.217 87 D HN 0.304 nan 8.370 nan 0.000 0.630 88 A N -0.458 122.358 122.820 -0.007 0.000 1.972 88 A HA -0.117 4.205 4.320 0.003 0.000 0.219 88 A C 2.080 179.670 177.584 0.010 0.000 1.169 88 A CA 2.314 54.352 52.037 0.002 0.000 0.635 88 A CB -1.267 17.736 19.000 0.005 0.000 0.810 88 A HN 0.650 nan 8.150 nan 0.000 0.446 89 T N 0.393 114.952 114.554 0.009 0.000 2.777 89 T HA -0.049 4.303 4.350 0.003 0.000 0.266 89 T C 1.743 176.458 174.700 0.026 0.000 1.040 89 T CA 1.400 63.511 62.100 0.019 0.000 1.141 89 T CB -0.311 68.564 68.868 0.012 0.000 0.868 89 T HN 0.396 nan 8.240 nan 0.000 0.444 90 L N 0.393 121.622 121.223 0.010 0.000 2.156 90 L HA -0.001 4.341 4.340 0.003 0.000 0.208 90 L C 2.607 179.493 176.870 0.026 0.000 1.095 90 L CA 1.072 55.919 54.840 0.012 0.000 0.770 90 L CB -0.453 41.593 42.059 -0.022 0.000 0.914 90 L HN 0.215 nan 8.230 nan 0.000 0.439 91 K N 0.215 120.625 120.400 0.016 0.000 2.097 91 K HA -0.194 4.127 4.320 0.003 0.000 0.206 91 K C 1.741 178.366 176.600 0.041 0.000 1.049 91 K CA 1.667 57.967 56.287 0.022 0.000 0.933 91 K CB -0.259 32.248 32.500 0.011 0.000 0.717 91 K HN 0.211 nan 8.250 nan 0.000 0.442 92 N N 1.134 119.859 118.700 0.042 0.000 2.354 92 N HA -0.040 4.701 4.740 0.003 0.000 0.179 92 N C 1.644 177.196 175.510 0.070 0.000 1.021 92 N CA 0.381 53.459 53.050 0.047 0.000 0.887 92 N CB 0.051 38.561 38.487 0.037 0.000 0.974 92 N HN 0.060 nan 8.380 nan 0.000 0.437 93 L N -0.577 120.705 121.223 0.099 0.000 2.046 93 L HA -0.045 4.296 4.340 0.003 0.000 0.208 93 L C 2.348 179.402 176.870 0.306 0.000 1.077 93 L CA 1.359 56.312 54.840 0.188 0.000 0.747 93 L CB -0.868 41.322 42.059 0.219 0.000 0.896 93 L HN 0.336 nan 8.230 nan 0.000 0.432 94 G N -1.316 107.602 108.800 0.196 0.000 2.422 94 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 94 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 94 G C 1.798 176.803 174.900 0.176 0.000 1.146 94 G CA 0.988 46.207 45.100 0.198 0.000 0.769 94 G HN 0.368 nan 8.290 nan 0.000 0.547 95 S N -0.297 115.467 115.700 0.107 0.000 2.356 95 S HA -0.154 4.317 4.470 0.003 0.000 0.223 95 S C 2.489 177.114 174.600 0.042 0.000 1.032 95 S CA 1.832 60.070 58.200 0.064 0.000 1.005 95 S CB -0.508 62.716 63.200 0.041 0.000 0.867 95 S HN 0.358 nan 8.310 nan 0.000 0.449 96 V N 1.354 121.278 119.914 0.017 0.000 2.490 96 V HA -0.145 3.976 4.120 0.003 0.000 0.250 96 V C 1.912 177.927 176.094 -0.131 0.000 1.061 96 V CA 2.646 64.909 62.300 -0.061 0.000 1.064 96 V CB -0.904 30.867 31.823 -0.087 0.000 0.670 96 V HN 0.694 nan 8.190 nan 0.000 0.461 97 H N -0.524 118.579 119.070 0.055 0.000 2.357 97 H HA -0.047 4.511 4.556 0.003 0.000 0.301 97 H C 2.287 177.635 175.328 0.033 0.000 1.082 97 H CA 1.977 58.053 56.048 0.046 0.000 1.342 97 H CB -0.354 29.476 29.762 0.112 0.000 1.389 97 H HN 0.375 nan 8.280 nan 0.000 0.511 98 V N 0.031 120.029 119.914 0.141 0.000 2.343 98 V HA -0.262 3.860 4.120 0.003 0.000 0.247 98 V C 2.223 178.337 176.094 0.034 0.000 1.051 98 V CA 2.040 64.394 62.300 0.091 0.000 1.036 98 V CB -0.512 31.360 31.823 0.081 0.000 0.654 98 V HN 0.424 nan 8.190 nan 0.000 0.451 99 S N -0.507 115.199 115.700 0.010 0.000 2.400 99 S HA -0.162 4.309 4.470 0.003 0.000 0.232 99 S C 1.769 176.349 174.600 -0.034 0.000 1.025 99 S CA 1.127 59.320 58.200 -0.012 0.000 0.993 99 S CB -0.217 62.972 63.200 -0.018 0.000 0.808 99 S HN 0.439 nan 8.310 nan 0.000 0.478 100 K N 0.390 120.754 120.400 -0.059 0.000 2.417 100 K HA 0.241 4.562 4.320 0.003 0.000 0.196 100 K C 1.161 177.699 176.600 -0.104 0.000 1.023 100 K CA 0.466 56.688 56.287 -0.109 0.000 1.122 100 K CB -0.101 32.290 32.500 -0.183 0.000 0.850 100 K HN 0.430 nan 8.250 nan 0.000 0.521 101 G N 1.130 109.906 108.800 -0.041 0.000 2.137 101 G HA2 -0.229 3.732 3.960 0.003 0.000 0.237 101 G HA3 -0.229 3.732 3.960 0.003 0.000 0.237 101 G C 0.060 174.984 174.900 0.040 0.000 1.002 101 G CA 0.171 45.268 45.100 -0.004 0.000 0.702 101 G HN 0.104 nan 8.290 nan 0.000 0.515 102 V N 0.465 120.406 119.914 0.044 0.000 2.530 102 V HA 0.708 4.830 4.120 0.003 0.000 0.282 102 V C 0.849 177.154 176.094 0.352 0.000 1.048 102 V CA 0.190 62.579 62.300 0.149 0.000 0.997 102 V CB 1.199 33.096 31.823 0.122 0.000 0.987 102 V HN 1.115 nan 8.190 nan 0.000 0.477 103 A N 2.908 126.084 122.820 0.593 0.000 2.313 103 A HA 0.593 4.915 4.320 0.003 0.000 0.323 103 A C 0.774 178.568 177.584 0.350 0.000 1.133 103 A CA -0.542 51.674 52.037 0.298 0.000 0.847 103 A CB 0.746 19.790 19.000 0.072 0.000 1.308 103 A HN 0.731 nan 8.150 nan 0.000 0.475 104 D N 0.625 121.194 120.400 0.282 0.000 2.158 104 D HA -0.138 4.504 4.640 0.003 0.000 0.197 104 D C 1.844 178.353 176.300 0.349 0.000 0.995 104 D CA 2.132 56.329 54.000 0.328 0.000 0.846 104 D CB -0.163 40.702 40.800 0.110 0.000 0.941 104 D HN 0.602 nan 8.370 nan 0.000 0.456 105 A N -0.610 122.294 122.820 0.140 0.000 2.206 105 A HA -0.071 4.251 4.320 0.003 0.000 0.211 105 A C 1.522 179.142 177.584 0.061 0.000 1.158 105 A CA 0.661 52.736 52.037 0.063 0.000 0.761 105 A CB -0.644 18.331 19.000 -0.042 0.000 0.801 105 A HN 0.333 nan 8.150 nan 0.000 0.473 106 H N -1.845 117.307 119.070 0.136 0.000 2.428 106 H HA -0.027 4.531 4.556 0.003 0.000 0.296 106 H C 1.403 176.742 175.328 0.018 0.000 1.062 106 H CA 1.623 57.694 56.048 0.040 0.000 1.350 106 H CB -0.144 29.587 29.762 -0.052 0.000 1.403 106 H HN 0.568 nan 8.280 nan 0.000 0.533 107 F N 0.420 120.491 119.950 0.202 0.000 2.161 107 F HA -0.101 4.428 4.527 0.003 0.000 0.300 107 F C -0.623 175.302 175.800 0.208 0.000 1.089 107 F CA 0.638 58.779 58.000 0.234 0.000 1.282 107 F CB -1.430 37.704 39.000 0.222 0.000 1.010 107 F HN 0.205 nan 8.300 nan 0.000 0.485 108 P HA -0.068 nan 4.420 nan 0.000 0.223 108 P C 1.918 179.251 177.300 0.055 0.000 1.151 108 P CA 0.898 64.078 63.100 0.132 0.000 0.787 108 P CB 0.036 31.796 31.700 0.100 0.000 0.788 109 V N -0.179 119.779 119.914 0.074 0.000 2.237 109 V HA -0.193 3.928 4.120 0.003 0.000 0.245 109 V C 2.422 178.508 176.094 -0.013 0.000 1.046 109 V CA 1.888 64.207 62.300 0.031 0.000 1.007 109 V CB -1.212 30.655 31.823 0.074 0.000 0.638 109 V HN -0.051 nan 8.190 nan 0.000 0.445 110 V N 0.002 119.928 119.914 0.020 0.000 2.626 110 V HA -0.236 3.885 4.120 0.003 0.000 0.252 110 V C 2.344 178.353 176.094 -0.142 0.000 1.067 110 V CA 2.080 64.409 62.300 0.047 0.000 1.081 110 V CB -0.729 31.196 31.823 0.169 0.000 0.686 110 V HN 0.575 nan 8.190 nan 0.000 0.468 111 K N 0.207 120.365 120.400 -0.403 0.000 2.001 111 K HA -0.187 4.134 4.320 0.003 0.000 0.208 111 K C 2.186 178.555 176.600 -0.385 0.000 1.048 111 K CA 1.518 57.279 56.287 -0.877 0.000 0.932 111 K CB -0.079 32.017 32.500 -0.673 0.000 0.715 111 K HN 0.361 nan 8.250 nan 0.000 0.437 112 E N 0.412 120.496 120.200 -0.193 0.000 2.110 112 E HA -0.174 4.178 4.350 0.003 0.000 0.193 112 E C 1.937 178.485 176.600 -0.086 0.000 0.988 112 E CA 1.247 57.584 56.400 -0.106 0.000 0.804 112 E CB -0.260 29.404 29.700 -0.060 0.000 0.745 112 E HN 0.464 nan 8.360 nan 0.000 0.458 113 A N 0.968 123.739 122.820 -0.081 0.000 1.969 113 A HA -0.076 4.245 4.320 0.003 0.000 0.218 113 A C 2.278 179.924 177.584 0.103 0.000 1.169 113 A CA 0.775 52.788 52.037 -0.039 0.000 0.635 113 A CB -0.451 18.428 19.000 -0.202 0.000 0.810 113 A HN 0.153 nan 8.150 nan 0.000 0.445 114 I N -0.672 119.921 120.570 0.039 0.000 2.406 114 I HA -0.160 4.012 4.170 0.003 0.000 0.249 114 I C 2.246 178.305 176.117 -0.096 0.000 1.122 114 I CA 0.715 61.997 61.300 -0.030 0.000 1.431 114 I CB -0.201 37.584 38.000 -0.358 0.000 1.087 114 I HN 0.277 nan 8.210 nan 0.000 0.424 115 L N 0.499 121.657 121.223 -0.108 0.000 2.072 115 L HA -0.166 4.176 4.340 0.003 0.000 0.205 115 L C 2.519 179.359 176.870 -0.051 0.000 1.079 115 L CA 1.422 56.225 54.840 -0.061 0.000 0.752 115 L CB -0.446 41.618 42.059 0.009 0.000 0.906 115 L HN 0.137 nan 8.230 nan 0.000 0.436 116 K N -0.657 119.716 120.400 -0.044 0.000 2.057 116 K HA -0.111 4.211 4.320 0.003 0.000 0.206 116 K C 2.072 178.652 176.600 -0.033 0.000 1.050 116 K CA 1.701 57.957 56.287 -0.052 0.000 0.935 116 K CB -0.254 32.218 32.500 -0.045 0.000 0.715 116 K HN 0.255 nan 8.250 nan 0.000 0.439 117 T N 1.896 116.469 114.554 0.031 0.000 2.674 117 T HA -0.098 4.253 4.350 0.003 0.000 0.265 117 T C 1.778 176.450 174.700 -0.046 0.000 1.039 117 T CA 1.014 63.162 62.100 0.080 0.000 1.150 117 T CB -0.077 68.984 68.868 0.322 0.000 0.864 117 T HN 0.050 nan 8.240 nan 0.000 0.427 118 I N 1.262 121.751 120.570 -0.134 0.000 2.493 118 I HA -0.037 4.135 4.170 0.003 0.000 0.254 118 I C 2.291 178.358 176.117 -0.084 0.000 1.160 118 I CA 1.208 62.355 61.300 -0.254 0.000 1.445 118 I CB -0.878 36.741 38.000 -0.634 0.000 1.086 118 I HN 0.278 nan 8.210 nan 0.000 0.433 119 K N 1.182 121.541 120.400 -0.068 0.000 2.155 119 K HA -0.134 4.187 4.320 0.003 0.000 0.203 119 K C 1.843 178.366 176.600 -0.128 0.000 1.052 119 K CA 0.986 57.194 56.287 -0.133 0.000 0.948 119 K CB 0.225 32.511 32.500 -0.356 0.000 0.728 119 K HN 0.337 nan 8.250 nan 0.000 0.448 120 E N 0.032 120.173 120.200 -0.098 0.000 2.072 120 E HA -0.128 4.224 4.350 0.003 0.000 0.190 120 E C 1.973 178.538 176.600 -0.059 0.000 0.982 120 E CA 1.106 57.466 56.400 -0.067 0.000 0.803 120 E CB 0.084 29.766 29.700 -0.031 0.000 0.755 120 E HN 0.039 nan 8.360 nan 0.000 0.453 121 V N 1.544 121.392 119.914 -0.111 0.000 2.343 121 V HA -0.210 3.912 4.120 0.003 0.000 0.247 121 V C 2.432 178.506 176.094 -0.033 0.000 1.051 121 V CA 1.894 64.094 62.300 -0.166 0.000 1.036 121 V CB -0.326 31.304 31.823 -0.322 0.000 0.654 121 V HN 0.296 nan 8.190 nan 0.000 0.451 122 V N -2.469 117.465 119.914 0.034 0.000 3.471 122 V HA 0.514 4.635 4.120 0.003 0.000 0.258 122 V C 1.548 177.708 176.094 0.110 0.000 1.192 122 V CA 0.700 63.062 62.300 0.104 0.000 1.116 122 V CB -0.740 31.194 31.823 0.185 0.000 0.792 122 V HN 0.616 nan 8.190 nan 0.000 0.459 123 G N 1.360 110.208 108.800 0.081 0.000 2.651 123 G HA2 -0.348 3.613 3.960 0.003 0.000 0.315 123 G HA3 -0.348 3.613 3.960 0.003 0.000 0.315 123 G C 1.246 176.226 174.900 0.133 0.000 1.258 123 G CA 1.316 46.455 45.100 0.064 0.000 1.002 123 G HN 1.603 nan 8.290 nan 0.000 0.551 124 A N -0.170 122.714 122.820 0.107 0.000 2.168 124 A HA 0.179 4.500 4.320 0.003 0.000 0.215 124 A C 2.076 179.747 177.584 0.146 0.000 1.152 124 A CA 2.061 54.170 52.037 0.120 0.000 0.716 124 A CB -0.303 18.745 19.000 0.080 0.000 0.794 124 A HN 0.606 nan 8.150 nan 0.000 0.465 125 K N -1.733 118.757 120.400 0.151 0.000 2.525 125 K HA -0.063 4.258 4.320 0.003 0.000 0.192 125 K C 0.080 176.784 176.600 0.174 0.000 1.029 125 K CA -0.204 56.164 56.287 0.135 0.000 1.029 125 K CB -0.002 32.564 32.500 0.110 0.000 0.814 125 K HN 0.646 nan 8.250 nan 0.000 0.503 126 W N 2.709 124.034 121.300 0.041 0.000 2.181 126 W HA -0.056 4.606 4.660 0.003 0.000 0.335 126 W C 0.259 176.807 176.519 0.049 0.000 1.310 126 W CA 0.580 57.955 57.345 0.048 0.000 1.226 126 W CB 0.570 30.049 29.460 0.032 0.000 1.155 126 W HN -0.046 nan 8.180 nan 0.000 0.565 127 S N 2.578 117.933 115.700 -0.575 0.000 2.618 127 S HA 0.346 4.818 4.470 0.003 0.000 0.277 127 S C 0.325 174.417 174.600 -0.846 0.000 1.138 127 S CA -0.840 57.078 58.200 -0.470 0.000 0.844 127 S CB 1.959 65.037 63.200 -0.203 0.000 1.127 127 S HN 0.663 nan 8.310 nan 0.000 0.474 128 E N 0.660 120.585 120.200 -0.459 0.000 2.077 128 E HA -0.195 4.156 4.350 0.003 0.000 0.193 128 E C 1.592 178.016 176.600 -0.293 0.000 0.989 128 E CA 1.478 57.659 56.400 -0.365 0.000 0.800 128 E CB -0.177 29.444 29.700 -0.132 0.000 0.746 128 E HN 0.820 nan 8.360 nan 0.000 0.452 129 E N 0.820 120.895 120.200 -0.208 0.000 2.130 129 E HA -0.219 4.133 4.350 0.003 0.000 0.196 129 E C 1.890 178.407 176.600 -0.139 0.000 0.998 129 E CA 0.791 57.111 56.400 -0.134 0.000 0.806 129 E CB -0.073 29.572 29.700 -0.092 0.000 0.738 129 E HN 0.143 nan 8.360 nan 0.000 0.459 130 L N 0.807 121.900 121.223 -0.217 0.000 2.095 130 L HA -0.041 4.301 4.340 0.003 0.000 0.204 130 L C 1.988 178.839 176.870 -0.031 0.000 1.080 130 L CA 1.836 56.604 54.840 -0.120 0.000 0.759 130 L CB -0.714 41.241 42.059 -0.173 0.000 0.914 130 L HN 0.236 nan 8.230 nan 0.000 0.439 131 N N -1.142 117.409 118.700 -0.249 0.000 2.166 131 N HA -0.231 4.511 4.740 0.003 0.000 0.186 131 N C 1.966 177.525 175.510 0.081 0.000 1.019 131 N CA 1.429 54.483 53.050 0.007 0.000 0.856 131 N CB 0.066 38.519 38.487 -0.057 0.000 0.993 131 N HN 0.523 nan 8.380 nan 0.000 0.426 132 S N 0.286 115.975 115.700 -0.019 0.000 2.355 132 S HA -0.029 4.443 4.470 0.003 0.000 0.222 132 S C 2.145 176.767 174.600 0.037 0.000 1.031 132 S CA 1.208 59.416 58.200 0.013 0.000 0.993 132 S CB -0.380 62.804 63.200 -0.026 0.000 0.859 132 S HN 0.436 nan 8.310 nan 0.000 0.453 133 A N 0.147 122.978 122.820 0.018 0.000 1.908 133 A HA -0.054 4.267 4.320 0.003 0.000 0.218 133 A C 1.893 179.468 177.584 -0.015 0.000 1.181 133 A CA 1.476 53.502 52.037 -0.017 0.000 0.627 133 A CB -1.288 17.679 19.000 -0.055 0.000 0.818 133 A HN 0.803 nan 8.150 nan 0.000 0.445 134 W N -0.020 121.308 121.300 0.046 0.000 2.467 134 W HA -0.012 4.649 4.660 0.002 0.000 0.275 134 W C 2.519 179.090 176.519 0.088 0.000 1.239 134 W CA 1.550 58.945 57.345 0.083 0.000 1.266 134 W CB -0.341 29.183 29.460 0.107 0.000 1.112 134 W HN 0.240 nan 8.180 nan 0.000 0.576 135 T N 0.682 115.415 114.554 0.298 0.000 2.777 135 T HA -0.163 4.189 4.350 0.003 0.000 0.266 135 T C 1.748 176.544 174.700 0.161 0.000 1.040 135 T CA 1.442 63.670 62.100 0.214 0.000 1.141 135 T CB -0.342 68.619 68.868 0.155 0.000 0.868 135 T HN 0.010 nan 8.240 nan 0.000 0.444 136 I N 1.423 122.047 120.570 0.090 0.000 2.142 136 I HA -0.199 3.972 4.170 0.003 0.000 0.240 136 I C 2.946 179.079 176.117 0.026 0.000 1.078 136 I CA 1.287 62.611 61.300 0.040 0.000 1.343 136 I CB -0.523 37.474 38.000 -0.006 0.000 1.046 136 I HN 0.182 nan 8.210 nan 0.000 0.405 137 A N -0.142 122.674 122.820 -0.005 0.000 1.940 137 A HA -0.285 4.036 4.320 0.003 0.000 0.219 137 A C 2.294 179.887 177.584 0.016 0.000 1.176 137 A CA 1.671 53.668 52.037 -0.066 0.000 0.631 137 A CB -1.013 17.867 19.000 -0.200 0.000 0.814 137 A HN 0.550 nan 8.150 nan 0.000 0.446 138 Y N 0.628 120.946 120.300 0.031 0.000 2.153 138 Y HA -0.166 4.386 4.550 0.003 0.000 0.289 138 Y C 2.040 177.956 175.900 0.028 0.000 1.127 138 Y CA 1.881 60.014 58.100 0.055 0.000 1.131 138 Y CB -0.129 38.398 38.460 0.111 0.000 0.995 138 Y HN 0.317 nan 8.280 nan 0.000 0.505 139 D N 0.152 120.700 120.400 0.247 0.000 2.104 139 D HA -0.182 4.459 4.640 0.003 0.000 0.194 139 D C 2.030 178.314 176.300 -0.026 0.000 0.994 139 D CA 1.615 55.694 54.000 0.131 0.000 0.830 139 D CB -0.164 40.700 40.800 0.107 0.000 0.959 139 D HN 0.423 nan 8.370 nan 0.000 0.452 140 E N 0.178 120.354 120.200 -0.040 0.000 2.077 140 E HA -0.146 4.206 4.350 0.003 0.000 0.193 140 E C 2.232 178.746 176.600 -0.143 0.000 0.989 140 E CA 0.280 56.629 56.400 -0.086 0.000 0.800 140 E CB -0.454 29.198 29.700 -0.080 0.000 0.746 140 E HN 0.236 nan 8.360 nan 0.000 0.452 141 L N 0.840 121.954 121.223 -0.181 0.000 2.056 141 L HA -0.037 4.304 4.340 0.003 0.000 0.207 141 L C 2.163 178.851 176.870 -0.303 0.000 1.078 141 L CA 1.913 56.613 54.840 -0.232 0.000 0.749 141 L CB -0.682 41.229 42.059 -0.246 0.000 0.901 141 L HN 0.042 nan 8.230 nan 0.000 0.433 142 A N -0.602 121.963 122.820 -0.423 0.000 1.969 142 A HA -0.127 4.195 4.320 0.003 0.000 0.218 142 A C 2.266 179.602 177.584 -0.413 0.000 1.169 142 A CA 1.666 53.411 52.037 -0.485 0.000 0.635 142 A CB -0.779 17.932 19.000 -0.482 0.000 0.810 142 A HN 0.496 nan 8.150 nan 0.000 0.445 143 I N -0.355 120.057 120.570 -0.264 0.000 2.226 143 I HA -0.227 3.945 4.170 0.003 0.000 0.245 143 I C 2.270 178.262 176.117 -0.210 0.000 1.100 143 I CA 1.213 62.387 61.300 -0.211 0.000 1.374 143 I CB -0.210 37.711 38.000 -0.132 0.000 1.057 143 I HN 0.173 nan 8.210 nan 0.000 0.413 144 V N 0.950 120.748 119.914 -0.193 0.000 2.358 144 V HA -0.242 3.880 4.120 0.003 0.000 0.246 144 V C 2.231 178.231 176.094 -0.157 0.000 1.047 144 V CA 1.671 63.880 62.300 -0.153 0.000 1.035 144 V CB -0.373 31.372 31.823 -0.130 0.000 0.658 144 V HN 0.325 nan 8.190 nan 0.000 0.452 145 I N -0.399 120.052 120.570 -0.199 0.000 2.252 145 I HA -0.208 3.963 4.170 0.003 0.000 0.245 145 I C 2.520 178.510 176.117 -0.211 0.000 1.102 145 I CA 1.479 62.679 61.300 -0.167 0.000 1.385 145 I CB -0.375 37.548 38.000 -0.129 0.000 1.064 145 I HN 0.210 nan 8.210 nan 0.000 0.414 146 K N 0.860 121.015 120.400 -0.409 0.000 2.147 146 K HA -0.211 4.110 4.320 0.003 0.000 0.205 146 K C 2.147 178.627 176.600 -0.200 0.000 1.049 146 K CA 1.178 57.227 56.287 -0.397 0.000 0.936 146 K CB -0.037 32.132 32.500 -0.553 0.000 0.722 146 K HN 0.159 nan 8.250 nan 0.000 0.446 147 K N 0.927 121.225 120.400 -0.171 0.000 2.026 147 K HA -0.160 4.161 4.320 0.003 0.000 0.208 147 K C 1.590 178.150 176.600 -0.066 0.000 1.048 147 K CA 1.434 57.657 56.287 -0.108 0.000 0.929 147 K CB 0.180 32.622 32.500 -0.098 0.000 0.713 147 K HN 0.015 nan 8.250 nan 0.000 0.439 148 E N 0.297 120.462 120.200 -0.059 0.000 2.268 148 E HA -0.157 4.195 4.350 0.003 0.000 0.195 148 E C 1.909 178.520 176.600 0.018 0.000 0.995 148 E CA 1.001 57.392 56.400 -0.015 0.000 0.836 148 E CB -0.078 29.619 29.700 -0.005 0.000 0.763 148 E HN 0.486 nan 8.360 nan 0.000 0.491 149 M N 0.459 120.070 119.600 0.019 0.000 2.193 149 M HA -0.109 4.372 4.480 0.003 0.000 0.265 149 M C 1.493 177.817 176.300 0.041 0.000 1.071 149 M CA 1.120 56.457 55.300 0.061 0.000 1.140 149 M CB -0.049 32.600 32.600 0.082 0.000 1.369 149 M HN -0.129 nan 8.290 nan 0.000 0.423 150 D N 0.820 121.225 120.400 0.008 0.000 2.117 150 D HA -0.149 4.493 4.640 0.003 0.000 0.197 150 D C 1.359 177.663 176.300 0.007 0.000 0.987 150 D CA 1.326 55.329 54.000 0.004 0.000 0.829 150 D CB -0.354 40.434 40.800 -0.019 0.000 0.961 150 D HN 0.291 nan 8.370 nan 0.000 0.460 151 D N -0.373 120.028 120.400 0.002 0.000 2.219 151 D HA -0.029 4.613 4.640 0.003 0.000 0.205 151 D C 1.678 177.987 176.300 0.015 0.000 0.970 151 D CA 1.055 55.057 54.000 0.004 0.000 0.851 151 D CB -0.094 40.704 40.800 -0.004 0.000 0.943 151 D HN 0.184 nan 8.370 nan 0.000 0.488 152 A N -0.020 122.816 122.820 0.026 0.000 2.178 152 A HA 0.479 4.801 4.320 0.003 0.000 0.211 152 A C 1.326 178.929 177.584 0.031 0.000 1.157 152 A CA 0.479 52.535 52.037 0.032 0.000 0.780 152 A CB -0.111 18.918 19.000 0.047 0.000 0.828 152 A HN 0.217 nan 8.150 nan 0.000 0.476 153 A N 0.000 122.838 122.820 0.031 0.000 2.254 153 A HA 0.000 4.322 4.320 0.003 0.000 0.244 153 A CA 0.000 52.055 52.037 0.029 0.000 0.836 153 A CB 0.000 19.020 19.000 0.033 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486