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 1jn9_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKAVIAIHGG AGAISRAQMS LQQELRYIEA LSAIVETGQK MLEAGESALD DATA SEQUENCE VVTEAVRLLE EXPLFNAGIG AVFTRDETHE LDACVMDGNT LKAGAVAGVS DATA SEQUENCE HLRNPVLAAR LVMEQSPHVM MIGEGAENFA FARGMERVSP EIFSTSLRYE DATA SEQUENCE QLLAARKE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.001 0.000 0.946 2 G CA 0.000 45.100 45.100 0.001 0.000 0.502 3 K N -0.151 120.249 120.400 0.001 0.000 2.218 3 K HA 0.648 4.968 4.320 0.000 0.000 0.276 3 K C 0.143 176.743 176.600 0.001 0.000 1.022 3 K CA -0.003 56.285 56.287 0.001 0.000 0.946 3 K CB 1.649 34.150 32.500 0.001 0.000 1.000 3 K HN 0.732 nan 8.250 nan 0.000 0.468 4 A N 2.209 125.030 122.820 0.001 0.000 2.337 4 A HA 0.724 5.044 4.320 0.000 0.000 0.329 4 A C -1.263 176.321 177.584 0.000 0.000 1.146 4 A CA -0.677 51.360 52.037 0.000 0.000 0.800 4 A CB 1.506 20.506 19.000 0.000 0.000 1.220 4 A HN 0.483 nan 8.150 nan 0.000 0.472 5 V N 3.039 122.953 119.914 -0.000 0.000 3.147 5 V HA 0.714 4.834 4.120 0.000 0.000 0.299 5 V C -1.750 174.343 176.094 -0.001 0.000 1.302 5 V CA -0.528 61.772 62.300 0.000 0.000 1.015 5 V CB 1.987 33.811 31.823 0.001 0.000 1.086 5 V HN 1.122 nan 8.190 nan 0.000 0.437 6 I N 4.452 125.021 120.570 -0.002 0.000 2.647 6 I HA 0.940 5.110 4.170 0.000 0.000 0.295 6 I C -0.475 175.640 176.117 -0.004 0.000 1.078 6 I CA -0.293 61.004 61.300 -0.005 0.000 1.048 6 I CB 1.961 39.956 38.000 -0.010 0.000 1.239 6 I HN 1.042 nan 8.210 nan 0.000 0.421 7 A N 7.691 130.508 122.820 -0.005 0.000 2.454 7 A HA 0.891 5.211 4.320 0.000 0.000 0.302 7 A C -1.120 176.456 177.584 -0.014 0.000 1.079 7 A CA -0.633 51.404 52.037 -0.000 0.000 0.731 7 A CB 1.576 20.584 19.000 0.013 0.000 1.299 7 A HN 0.788 nan 8.150 nan 0.000 0.413 8 I N -0.681 119.876 120.570 -0.021 0.000 2.894 8 I HA 0.746 4.916 4.170 0.000 0.000 0.302 8 I C -0.820 175.274 176.117 -0.037 0.000 1.188 8 I CA -0.756 60.496 61.300 -0.079 0.000 1.014 8 I CB 2.499 40.423 38.000 -0.126 0.000 1.242 8 I HN 0.943 nan 8.210 nan 0.000 0.430 9 H N 1.749 120.749 119.070 -0.116 0.000 2.946 9 H HA 0.633 5.189 4.556 0.000 0.000 0.365 9 H C -0.957 174.235 175.328 -0.227 0.000 1.197 9 H CA -0.847 55.126 56.048 -0.125 0.000 1.131 9 H CB 2.442 32.161 29.762 -0.072 0.000 1.849 9 H HN 0.891 nan 8.280 nan 0.000 0.555 10 G N -0.343 108.432 108.800 -0.042 0.000 3.969 10 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 10 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 10 G C 0.222 175.261 174.900 0.232 0.000 1.016 10 G CA -0.136 44.866 45.100 -0.164 0.000 0.819 10 G HN 1.112 nan 8.290 nan 0.000 0.493 11 G N -1.010 107.988 108.800 0.331 0.000 2.640 11 G HA2 0.489 4.449 3.960 0.000 0.000 0.686 11 G HA3 0.489 4.449 3.960 0.000 0.000 0.686 11 G C -0.380 174.549 174.900 0.048 0.000 1.229 11 G CA -0.300 44.905 45.100 0.176 0.000 0.796 11 G HN 1.305 nan 8.290 nan 0.000 0.654 12 A N 0.260 123.066 122.820 -0.024 0.000 2.337 12 A HA 1.243 5.563 4.320 0.000 0.000 0.331 12 A C 0.857 178.427 177.584 -0.024 0.000 1.137 12 A CA 0.569 52.580 52.037 -0.043 0.000 0.807 12 A CB 1.690 20.638 19.000 -0.085 0.000 1.250 12 A HN 2.888 nan 8.150 nan 0.000 0.468 13 G N -1.284 107.501 108.800 -0.024 0.000 2.351 13 G HA2 0.561 4.521 3.960 0.000 0.000 0.279 13 G HA3 0.561 4.521 3.960 0.000 0.000 0.279 13 G C -0.244 174.645 174.900 -0.019 0.000 1.297 13 G CA 0.047 45.136 45.100 -0.017 0.000 0.886 13 G HN 1.825 nan 8.290 nan 0.000 0.493 14 A N 0.309 123.121 122.820 -0.014 0.000 3.077 14 A HA 0.602 4.922 4.320 0.000 0.000 0.255 14 A C 0.434 178.007 177.584 -0.018 0.000 1.728 14 A CA -0.071 51.958 52.037 -0.014 0.000 1.383 14 A CB -1.170 17.825 19.000 -0.008 0.000 1.097 14 A HN 0.531 nan 8.150 nan 0.000 0.634 15 I N 0.839 121.392 120.570 -0.028 0.000 2.352 15 I HA 0.243 4.413 4.170 0.000 0.000 0.290 15 I C 0.403 176.502 176.117 -0.030 0.000 1.036 15 I CA 0.317 61.591 61.300 -0.042 0.000 1.336 15 I CB 1.311 39.270 38.000 -0.069 0.000 1.407 15 I HN 0.299 nan 8.210 nan 0.000 0.497 16 S N 4.491 120.178 115.700 -0.022 0.000 2.546 16 S HA 0.323 4.793 4.470 0.000 0.000 0.274 16 S C 0.698 175.294 174.600 -0.007 0.000 1.121 16 S CA -0.799 57.393 58.200 -0.014 0.000 0.887 16 S CB 2.212 65.406 63.200 -0.009 0.000 1.094 16 S HN 0.701 nan 8.310 nan 0.000 0.474 17 R N 1.731 122.228 120.500 -0.004 0.000 2.139 17 R HA -0.141 4.199 4.340 0.000 0.000 0.243 17 R C 1.620 177.922 176.300 0.005 0.000 1.145 17 R CA 2.046 58.147 56.100 0.002 0.000 0.976 17 R CB -0.356 29.945 30.300 0.002 0.000 0.866 17 R HN 0.646 nan 8.270 nan 0.000 0.449 18 A N -0.425 122.397 122.820 0.003 0.000 2.169 18 A HA -0.066 4.254 4.320 0.000 0.000 0.212 18 A C 1.770 179.358 177.584 0.006 0.000 1.153 18 A CA 0.820 52.860 52.037 0.004 0.000 0.756 18 A CB 0.043 19.045 19.000 0.003 0.000 0.813 18 A HN 0.480 nan 8.150 nan 0.000 0.471 19 Q N -1.180 118.624 119.800 0.006 0.000 2.281 19 Q HA 0.271 4.611 4.340 0.000 0.000 0.215 19 Q C 0.133 176.142 176.000 0.017 0.000 0.867 19 Q CA 0.058 55.867 55.803 0.010 0.000 0.940 19 Q CB 0.179 28.921 28.738 0.007 0.000 1.111 19 Q HN 0.409 nan 8.270 nan 0.000 0.513 20 M N 1.187 120.797 119.600 0.017 0.000 2.363 20 M HA 0.357 4.837 4.480 0.000 0.000 0.343 20 M C -0.062 176.256 176.300 0.030 0.000 1.165 20 M CA -0.472 54.845 55.300 0.029 0.000 1.046 20 M CB 1.662 34.276 32.600 0.024 0.000 1.648 20 M HN 0.172 nan 8.290 nan 0.000 0.452 21 S N 1.482 117.204 115.700 0.038 0.000 2.654 21 S HA 0.375 4.845 4.470 0.000 0.000 0.283 21 S C 0.684 175.307 174.600 0.038 0.000 1.180 21 S CA -0.800 57.419 58.200 0.032 0.000 1.021 21 S CB 1.417 64.634 63.200 0.028 0.000 1.018 21 S HN 0.695 nan 8.310 nan 0.000 0.532 22 L N 1.164 122.405 121.223 0.030 0.000 2.056 22 L HA -0.026 4.314 4.340 0.000 0.000 0.207 22 L C 2.559 179.451 176.870 0.036 0.000 1.078 22 L CA 1.842 56.701 54.840 0.032 0.000 0.749 22 L CB -1.119 40.954 42.059 0.024 0.000 0.901 22 L HN 0.754 nan 8.230 nan 0.000 0.433 23 Q N -0.289 119.527 119.800 0.026 0.000 2.096 23 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 23 Q C 2.239 178.251 176.000 0.021 0.000 0.982 23 Q CA 1.967 57.781 55.803 0.017 0.000 0.850 23 Q CB -0.426 28.316 28.738 0.007 0.000 0.901 23 Q HN 0.686 nan 8.270 nan 0.000 0.422 24 Q N 0.440 120.264 119.800 0.040 0.000 2.050 24 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 24 Q C 2.021 178.119 176.000 0.163 0.000 0.980 24 Q CA 1.395 57.241 55.803 0.071 0.000 0.840 24 Q CB -0.059 28.745 28.738 0.112 0.000 0.898 24 Q HN 0.483 nan 8.270 nan 0.000 0.424 25 E N 0.185 120.476 120.200 0.153 0.000 2.085 25 E HA -0.209 4.141 4.350 0.000 0.000 0.194 25 E C 1.875 178.564 176.600 0.148 0.000 0.994 25 E CA 0.799 57.303 56.400 0.174 0.000 0.801 25 E CB -0.032 29.724 29.700 0.093 0.000 0.743 25 E HN 0.135 nan 8.360 nan 0.000 0.453 26 L N 1.009 122.281 121.223 0.082 0.000 2.042 26 L HA -0.189 4.151 4.340 0.000 0.000 0.210 26 L C 2.219 179.111 176.870 0.036 0.000 1.076 26 L CA 1.629 56.501 54.840 0.054 0.000 0.749 26 L CB -0.591 41.486 42.059 0.029 0.000 0.893 26 L HN 0.050 nan 8.230 nan 0.000 0.432 27 R N -1.551 118.941 120.500 -0.012 0.000 2.096 27 R HA -0.179 4.161 4.340 0.000 0.000 0.235 27 R C 2.228 178.445 176.300 -0.138 0.000 1.127 27 R CA 1.283 57.318 56.100 -0.109 0.000 0.968 27 R CB -1.004 29.163 30.300 -0.222 0.000 0.861 27 R HN 0.362 nan 8.270 nan 0.000 0.440 28 Y N 0.649 120.935 120.300 -0.023 0.000 2.220 28 Y HA -0.104 4.446 4.550 0.000 0.000 0.291 28 Y C 2.376 178.331 175.900 0.093 0.000 1.129 28 Y CA 0.764 58.871 58.100 0.011 0.000 1.161 28 Y CB -0.283 38.187 38.460 0.018 0.000 0.997 28 Y HN -0.125 nan 8.280 nan 0.000 0.522 29 I N 0.347 121.047 120.570 0.216 0.000 2.163 29 I HA -0.274 3.896 4.170 0.000 0.000 0.243 29 I C 2.092 178.277 176.117 0.115 0.000 1.085 29 I CA 1.519 62.908 61.300 0.148 0.000 1.347 29 I CB -1.342 36.718 38.000 0.101 0.000 1.044 29 I HN 0.323 nan 8.210 nan 0.000 0.408 30 E N 0.812 121.060 120.200 0.080 0.000 2.051 30 E HA -0.187 4.163 4.350 0.000 0.000 0.192 30 E C 2.354 178.996 176.600 0.071 0.000 0.991 30 E CA 1.570 58.001 56.400 0.053 0.000 0.799 30 E CB -0.184 29.528 29.700 0.020 0.000 0.748 30 E HN 0.502 nan 8.360 nan 0.000 0.449 31 A N 0.892 123.767 122.820 0.091 0.000 1.873 31 A HA -0.152 4.168 4.320 0.000 0.000 0.215 31 A C 2.194 179.894 177.584 0.193 0.000 1.186 31 A CA 1.084 53.209 52.037 0.147 0.000 0.616 31 A CB -0.665 18.448 19.000 0.188 0.000 0.823 31 A HN 0.132 nan 8.150 nan 0.000 0.442 32 L N -0.638 120.729 121.223 0.240 0.000 2.083 32 L HA -0.161 4.179 4.340 0.000 0.000 0.209 32 L C 2.911 179.833 176.870 0.087 0.000 1.083 32 L CA 1.510 56.446 54.840 0.160 0.000 0.752 32 L CB -0.417 41.752 42.059 0.183 0.000 0.899 32 L HN 0.497 nan 8.230 nan 0.000 0.433 33 S N -0.295 115.456 115.700 0.085 0.000 2.368 33 S HA -0.149 4.321 4.470 0.000 0.000 0.224 33 S C 2.142 176.767 174.600 0.041 0.000 1.029 33 S CA 1.176 59.408 58.200 0.055 0.000 0.988 33 S CB -0.097 63.133 63.200 0.051 0.000 0.838 33 S HN 0.420 nan 8.310 nan 0.000 0.462 34 A N 1.017 123.865 122.820 0.046 0.000 1.969 34 A HA 0.086 4.406 4.320 0.000 0.000 0.218 34 A C 2.098 179.698 177.584 0.027 0.000 1.169 34 A CA 1.289 53.346 52.037 0.034 0.000 0.635 34 A CB -0.595 18.427 19.000 0.036 0.000 0.810 34 A HN 0.634 nan 8.150 nan 0.000 0.445 35 I N -1.436 119.153 120.570 0.030 0.000 2.333 35 I HA -0.122 4.048 4.170 0.000 0.000 0.246 35 I C 2.365 178.480 176.117 -0.003 0.000 1.106 35 I CA 0.786 62.092 61.300 0.010 0.000 1.411 35 I CB -0.231 37.770 38.000 0.001 0.000 1.082 35 I HN 0.207 nan 8.210 nan 0.000 0.420 36 V N 1.096 121.010 119.914 0.000 0.000 2.392 36 V HA -0.301 3.819 4.120 0.000 0.000 0.249 36 V C 2.315 178.410 176.094 0.002 0.000 1.059 36 V CA 2.152 64.450 62.300 -0.003 0.000 1.051 36 V CB -0.299 31.526 31.823 0.004 0.000 0.658 36 V HN 0.418 nan 8.190 nan 0.000 0.455 37 E N -0.840 119.365 120.200 0.008 0.000 2.077 37 E HA -0.189 4.161 4.350 0.000 0.000 0.193 37 E C 2.217 178.820 176.600 0.005 0.000 0.989 37 E CA 1.744 58.149 56.400 0.008 0.000 0.800 37 E CB -0.244 29.463 29.700 0.012 0.000 0.746 37 E HN 0.602 nan 8.360 nan 0.000 0.452 38 T N -0.041 114.516 114.554 0.004 0.000 2.720 38 T HA -0.164 4.186 4.350 0.000 0.000 0.268 38 T C 1.761 176.460 174.700 -0.002 0.000 1.037 38 T CA 1.264 63.365 62.100 0.002 0.000 1.144 38 T CB -0.501 68.368 68.868 0.002 0.000 0.864 38 T HN 0.379 nan 8.240 nan 0.000 0.444 39 G N 0.662 109.459 108.800 -0.005 0.000 2.404 39 G HA2 -0.198 3.763 3.960 0.000 0.000 0.215 39 G HA3 -0.198 3.763 3.960 0.000 0.000 0.215 39 G C 1.493 176.390 174.900 -0.004 0.000 1.174 39 G CA 0.539 45.635 45.100 -0.008 0.000 0.780 39 G HN 0.470 nan 8.290 nan 0.000 0.537 40 Q N 0.140 119.939 119.800 -0.002 0.000 2.077 40 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 40 Q C 2.615 178.616 176.000 0.001 0.000 0.989 40 Q CA 1.562 57.364 55.803 0.000 0.000 0.853 40 Q CB -0.158 28.581 28.738 0.002 0.000 0.907 40 Q HN 0.419 nan 8.270 nan 0.000 0.418 41 K N 0.049 120.449 120.400 0.001 0.000 2.097 41 K HA -0.081 4.239 4.320 0.000 0.000 0.205 41 K C 2.096 178.696 176.600 0.000 0.000 1.050 41 K CA 1.186 57.474 56.287 0.001 0.000 0.938 41 K CB -0.046 32.455 32.500 0.002 0.000 0.718 41 K HN 0.202 nan 8.250 nan 0.000 0.442 42 M N 0.641 120.241 119.600 -0.001 0.000 2.086 42 M HA -0.190 4.290 4.480 0.000 0.000 0.261 42 M C 2.142 178.441 176.300 -0.001 0.000 1.067 42 M CA 1.638 56.938 55.300 -0.001 0.000 1.116 42 M CB -0.369 32.229 32.600 -0.003 0.000 1.348 42 M HN 0.106 nan 8.290 nan 0.000 0.407 43 L N -0.362 120.860 121.223 -0.002 0.000 2.046 43 L HA -0.218 4.122 4.340 0.000 0.000 0.208 43 L C 2.510 179.379 176.870 -0.000 0.000 1.077 43 L CA 1.324 56.163 54.840 -0.001 0.000 0.747 43 L CB -0.648 41.410 42.059 -0.002 0.000 0.896 43 L HN 0.380 nan 8.230 nan 0.000 0.432 44 E N 0.114 120.314 120.200 0.000 0.000 2.110 44 E HA -0.218 4.132 4.350 0.000 0.000 0.193 44 E C 1.910 178.511 176.600 0.001 0.000 0.988 44 E CA 1.144 57.544 56.400 0.001 0.000 0.804 44 E CB 0.039 29.739 29.700 0.001 0.000 0.745 44 E HN 0.483 nan 8.360 nan 0.000 0.458 45 A N -0.376 122.444 122.820 0.000 0.000 2.251 45 A HA 0.252 4.572 4.320 0.000 0.000 0.209 45 A C 1.415 178.999 177.584 0.000 0.000 1.187 45 A CA 0.874 52.911 52.037 0.000 0.000 0.823 45 A CB -0.081 18.919 19.000 0.001 0.000 0.846 45 A HN 0.366 nan 8.150 nan 0.000 0.486 46 G N -0.471 108.329 108.800 0.000 0.000 2.132 46 G HA2 -0.184 3.776 3.960 0.000 0.000 0.234 46 G HA3 -0.184 3.776 3.960 0.000 0.000 0.234 46 G C -0.218 174.682 174.900 -0.000 0.000 0.989 46 G CA 0.122 45.222 45.100 -0.000 0.000 0.676 46 G HN 0.455 nan 8.290 nan 0.000 0.522 47 E N 1.048 121.248 120.200 -0.001 0.000 2.404 47 E HA 0.407 4.757 4.350 0.000 0.000 0.261 47 E C 1.201 177.800 176.600 -0.001 0.000 1.074 47 E CA 0.444 56.843 56.400 -0.001 0.000 0.917 47 E CB 0.947 30.647 29.700 -0.001 0.000 0.965 47 E HN 0.751 nan 8.360 nan 0.000 0.433 48 S N 0.142 115.841 115.700 -0.001 0.000 2.572 48 S HA 0.196 4.666 4.470 0.000 0.000 0.279 48 S C 1.146 175.744 174.600 -0.002 0.000 1.341 48 S CA -0.107 58.092 58.200 -0.001 0.000 1.043 48 S CB 1.240 64.439 63.200 -0.000 0.000 0.887 48 S HN 0.547 nan 8.310 nan 0.000 0.516 49 A N 2.261 125.080 122.820 -0.002 0.000 1.978 49 A HA -0.043 4.277 4.320 0.000 0.000 0.220 49 A C 1.982 179.564 177.584 -0.004 0.000 1.170 49 A CA 1.475 53.510 52.037 -0.004 0.000 0.636 49 A CB -0.882 18.116 19.000 -0.003 0.000 0.810 49 A HN 0.953 nan 8.150 nan 0.000 0.448 50 L N 0.016 121.237 121.223 -0.003 0.000 2.017 50 L HA -0.158 4.182 4.340 0.000 0.000 0.208 50 L C 1.649 178.517 176.870 -0.004 0.000 1.073 50 L CA 2.456 57.295 54.840 -0.002 0.000 0.745 50 L CB -0.605 41.454 42.059 0.000 0.000 0.894 50 L HN 0.317 nan 8.230 nan 0.000 0.432 51 D N -1.010 119.388 120.400 -0.003 0.000 2.144 51 D HA -0.139 4.501 4.640 0.000 0.000 0.200 51 D C 2.332 178.629 176.300 -0.006 0.000 0.978 51 D CA 1.455 55.453 54.000 -0.003 0.000 0.833 51 D CB -0.118 40.681 40.800 -0.002 0.000 0.961 51 D HN 0.264 nan 8.370 nan 0.000 0.470 52 V N 1.202 121.111 119.914 -0.008 0.000 2.261 52 V HA -0.212 3.908 4.120 0.000 0.000 0.246 52 V C 2.761 178.844 176.094 -0.018 0.000 1.047 52 V CA 1.784 64.077 62.300 -0.011 0.000 1.015 52 V CB -0.627 31.190 31.823 -0.010 0.000 0.642 52 V HN 0.173 nan 8.190 nan 0.000 0.446 53 V N -2.461 117.441 119.914 -0.019 0.000 2.626 53 V HA -0.185 3.935 4.120 0.000 0.000 0.252 53 V C 2.157 178.233 176.094 -0.030 0.000 1.067 53 V CA 2.386 64.669 62.300 -0.028 0.000 1.081 53 V CB -1.321 30.488 31.823 -0.024 0.000 0.686 53 V HN 0.532 nan 8.190 nan 0.000 0.468 54 T N 0.649 115.191 114.554 -0.019 0.000 2.737 54 T HA -0.139 4.211 4.350 0.000 0.000 0.265 54 T C 1.835 176.525 174.700 -0.017 0.000 1.038 54 T CA 2.111 64.202 62.100 -0.015 0.000 1.144 54 T CB -0.226 68.638 68.868 -0.006 0.000 0.866 54 T HN 0.673 nan 8.240 nan 0.000 0.434 55 E N 1.415 121.606 120.200 -0.015 0.000 2.072 55 E HA 0.058 4.408 4.350 0.000 0.000 0.190 55 E C 2.203 178.790 176.600 -0.022 0.000 0.982 55 E CA 1.203 57.596 56.400 -0.013 0.000 0.803 55 E CB -0.532 29.163 29.700 -0.008 0.000 0.755 55 E HN 0.390 nan 8.360 nan 0.000 0.453 56 A N 0.143 122.944 122.820 -0.033 0.000 1.883 56 A HA -0.159 4.161 4.320 0.000 0.000 0.217 56 A C 2.482 180.024 177.584 -0.070 0.000 1.186 56 A CA 1.796 53.803 52.037 -0.050 0.000 0.624 56 A CB -0.839 18.124 19.000 -0.061 0.000 0.822 56 A HN 0.208 nan 8.150 nan 0.000 0.444 57 V N -0.079 119.792 119.914 -0.072 0.000 2.427 57 V HA -0.212 3.908 4.120 0.000 0.000 0.248 57 V C 2.610 178.676 176.094 -0.047 0.000 1.051 57 V CA 2.068 64.318 62.300 -0.083 0.000 1.048 57 V CB -0.815 30.959 31.823 -0.081 0.000 0.666 57 V HN 0.647 nan 8.190 nan 0.000 0.456 58 R N -0.032 120.453 120.500 -0.024 0.000 2.091 58 R HA -0.146 4.194 4.340 0.000 0.000 0.238 58 R C 2.239 178.543 176.300 0.007 0.000 1.136 58 R CA 1.633 57.732 56.100 -0.002 0.000 0.959 58 R CB -0.264 30.038 30.300 0.004 0.000 0.856 58 R HN 0.451 nan 8.270 nan 0.000 0.437 59 L N 0.520 121.742 121.223 -0.001 0.000 2.141 59 L HA -0.154 4.186 4.340 0.000 0.000 0.209 59 L C 2.327 179.218 176.870 0.034 0.000 1.094 59 L CA 0.851 55.700 54.840 0.015 0.000 0.763 59 L CB -0.248 41.816 42.059 0.008 0.000 0.908 59 L HN 0.240 nan 8.230 nan 0.000 0.437 60 L N -0.667 120.550 121.223 -0.010 0.000 2.109 60 L HA -0.161 4.179 4.340 0.000 0.000 0.207 60 L C 2.496 179.415 176.870 0.081 0.000 1.086 60 L CA 1.108 55.944 54.840 -0.007 0.000 0.760 60 L CB -0.417 41.518 42.059 -0.205 0.000 0.910 60 L HN 0.241 nan 8.230 nan 0.000 0.437 61 E N -0.359 119.863 120.200 0.037 0.000 2.051 61 E HA -0.130 4.220 4.350 0.000 0.000 0.192 61 E C 0.772 177.423 176.600 0.086 0.000 0.991 61 E CA 0.632 57.066 56.400 0.056 0.000 0.799 61 E CB 0.055 29.776 29.700 0.035 0.000 0.748 61 E HN 0.386 nan 8.360 nan 0.000 0.449 65 L N -1.077 120.000 121.223 -0.243 0.000 2.275 65 L HA 0.069 4.409 4.340 0.000 0.000 0.215 65 L C 0.193 176.841 176.870 -0.370 0.000 1.119 65 L CA 0.972 55.525 54.840 -0.478 0.000 0.790 65 L CB -0.351 41.081 42.059 -1.044 0.000 0.919 65 L HN -0.043 nan 8.230 nan 0.000 0.443 66 F N -0.487 119.515 119.950 0.086 0.000 2.443 66 F HA 0.229 4.756 4.527 0.000 0.000 0.335 66 F C 0.775 176.609 175.800 0.058 0.000 1.104 66 F CA -1.468 56.598 58.000 0.111 0.000 1.013 66 F CB 0.513 39.565 39.000 0.086 0.000 1.136 66 F HN -0.207 nan 8.300 nan 0.000 0.470 67 N N 2.600 121.451 118.700 0.252 0.000 2.892 67 N HA 0.429 5.169 4.740 0.000 0.000 0.300 67 N C -1.218 174.333 175.510 0.069 0.000 1.211 67 N CA 0.203 53.327 53.050 0.124 0.000 1.158 67 N CB -0.318 38.237 38.487 0.113 0.000 1.455 67 N HN 0.726 nan 8.380 nan 0.000 0.524 68 A N 0.430 123.273 122.820 0.038 0.000 2.583 68 A HA 0.617 4.937 4.320 0.000 0.000 0.298 68 A C 0.698 178.257 177.584 -0.041 0.000 1.055 68 A CA -0.343 51.676 52.037 -0.030 0.000 0.714 68 A CB 0.416 19.411 19.000 -0.007 0.000 1.277 68 A HN 0.859 nan 8.150 nan 0.000 0.406 69 G N 1.091 109.807 108.800 -0.141 0.000 2.611 69 G HA2 -0.138 3.823 3.960 0.000 0.000 0.301 69 G HA3 -0.138 3.823 3.960 0.000 0.000 0.301 69 G C 0.305 175.274 174.900 0.114 0.000 1.233 69 G CA 0.242 45.315 45.100 -0.045 0.000 0.993 69 G HN 1.596 nan 8.290 nan 0.000 0.553 70 I N 2.949 123.668 120.570 0.249 0.000 2.668 70 I HA 0.346 4.516 4.170 0.000 0.000 0.285 70 I C 1.780 177.943 176.117 0.077 0.000 1.168 70 I CA 2.070 63.488 61.300 0.197 0.000 1.424 70 I CB -0.466 37.591 38.000 0.095 0.000 1.377 70 I HN 2.189 nan 8.210 nan 0.000 0.560 71 G N 4.530 113.344 108.800 0.024 0.000 2.159 71 G HA2 -0.124 3.836 3.960 0.000 0.000 0.227 71 G HA3 -0.124 3.836 3.960 0.000 0.000 0.227 71 G C 0.495 175.374 174.900 -0.035 0.000 0.986 71 G CA -0.040 45.066 45.100 0.009 0.000 0.651 71 G HN 1.033 nan 8.290 nan 0.000 0.523 72 A N 0.032 122.753 122.820 -0.165 0.000 2.520 72 A HA 0.605 4.925 4.320 0.000 0.000 0.235 72 A C 1.349 178.878 177.584 -0.091 0.000 1.065 72 A CA 0.533 52.453 52.037 -0.194 0.000 0.764 72 A CB 0.231 18.982 19.000 -0.415 0.000 1.002 72 A HN 1.930 nan 8.150 nan 0.000 0.502 73 V N -0.530 119.399 119.914 0.024 0.000 3.319 73 V HA 0.586 4.706 4.120 0.000 0.000 0.303 73 V C -0.052 176.099 176.094 0.094 0.000 1.094 73 V CA -0.531 61.842 62.300 0.121 0.000 1.106 73 V CB 0.012 31.916 31.823 0.134 0.000 1.099 73 V HN 0.528 nan 8.190 nan 0.000 0.476 74 F N 0.860 120.899 119.950 0.148 0.000 2.399 74 F HA 0.579 5.106 4.527 0.000 0.000 0.334 74 F C 1.154 176.959 175.800 0.008 0.000 1.097 74 F CA -0.111 57.902 58.000 0.022 0.000 1.076 74 F CB 1.581 40.607 39.000 0.042 0.000 1.162 74 F HN 0.904 nan 8.300 nan 0.000 0.495 75 T N -0.773 113.867 114.554 0.143 0.000 2.754 75 T HA 0.191 4.541 4.350 0.000 0.000 0.286 75 T C 1.372 176.130 174.700 0.097 0.000 0.997 75 T CA -0.662 61.492 62.100 0.090 0.000 0.982 75 T CB 0.679 69.575 68.868 0.048 0.000 1.027 75 T HN 0.791 nan 8.240 nan 0.000 0.529 76 R N 0.094 120.629 120.500 0.058 0.000 2.241 76 R HA -0.057 4.283 4.340 0.000 0.000 0.224 76 R C 0.579 176.906 176.300 0.045 0.000 1.101 76 R CA 1.369 57.494 56.100 0.040 0.000 0.995 76 R CB -0.518 29.795 30.300 0.022 0.000 0.870 76 R HN 0.515 nan 8.270 nan 0.000 0.463 77 D N 1.166 121.598 120.400 0.053 0.000 2.349 77 D HA -0.015 4.625 4.640 0.000 0.000 0.224 77 D C -0.206 176.142 176.300 0.080 0.000 1.029 77 D CA 0.463 54.496 54.000 0.054 0.000 0.879 77 D CB 0.117 40.944 40.800 0.045 0.000 0.906 77 D HN 0.349 nan 8.370 nan 0.000 0.528 78 E N -0.739 119.536 120.200 0.125 0.000 2.957 78 E HA -0.154 4.196 4.350 0.000 0.000 0.287 78 E C -0.031 176.687 176.600 0.197 0.000 0.976 78 E CA 0.686 57.218 56.400 0.220 0.000 0.907 78 E CB -2.240 27.554 29.700 0.158 0.000 1.456 78 E HN 0.413 nan 8.360 nan 0.000 0.421 79 T N -2.527 112.060 114.554 0.056 0.000 2.938 79 T HA 0.612 4.962 4.350 0.000 0.000 0.285 79 T C -0.253 174.255 174.700 -0.320 0.000 1.028 79 T CA -0.793 61.248 62.100 -0.098 0.000 1.005 79 T CB 1.547 70.407 68.868 -0.013 0.000 1.157 79 T HN 0.206 nan 8.240 nan 0.000 0.550 80 H N -0.348 118.697 119.070 -0.042 0.000 2.466 80 H HA 0.549 5.105 4.556 0.000 0.000 0.338 80 H C -0.572 174.674 175.328 -0.137 0.000 1.091 80 H CA -0.692 55.269 56.048 -0.146 0.000 1.207 80 H CB 1.323 30.956 29.762 -0.214 0.000 1.466 80 H HN 0.597 nan 8.280 nan 0.000 0.493 81 E N 3.788 123.974 120.200 -0.023 0.000 2.182 81 E HA 0.309 4.659 4.350 0.000 0.000 0.258 81 E C -0.840 175.706 176.600 -0.091 0.000 0.879 81 E CA -0.450 55.918 56.400 -0.053 0.000 0.754 81 E CB 1.803 31.488 29.700 -0.025 0.000 1.162 81 E HN 0.361 nan 8.360 nan 0.000 0.419 82 L N 2.707 123.847 121.223 -0.137 0.000 2.331 82 L HA 0.594 4.934 4.340 0.000 0.000 0.275 82 L C -0.245 176.570 176.870 -0.092 0.000 1.022 82 L CA -0.943 53.802 54.840 -0.158 0.000 0.812 82 L CB 1.292 43.184 42.059 -0.279 0.000 1.257 82 L HN 0.410 nan 8.230 nan 0.000 0.435 83 D N 1.324 121.681 120.400 -0.072 0.000 2.645 83 D HA 0.781 5.421 4.640 0.000 0.000 0.228 83 D C -0.987 175.292 176.300 -0.035 0.000 1.148 83 D CA -0.339 53.636 54.000 -0.042 0.000 0.860 83 D CB 2.814 43.598 40.800 -0.027 0.000 1.548 83 D HN 0.642 nan 8.370 nan 0.000 0.460 84 A N -0.112 122.695 122.820 -0.021 0.000 2.601 84 A HA 0.683 5.003 4.320 0.000 0.000 0.291 84 A C -1.614 175.967 177.584 -0.005 0.000 1.075 84 A CA -0.636 51.392 52.037 -0.015 0.000 0.671 84 A CB 1.781 20.770 19.000 -0.018 0.000 1.277 84 A HN 0.700 nan 8.150 nan 0.000 0.417 85 C N 0.222 119.520 119.300 -0.003 0.000 3.173 85 C HA 0.888 5.348 4.460 0.000 0.000 0.310 85 C C -1.525 173.466 174.990 0.002 0.000 1.306 85 C CA -0.022 58.997 59.018 0.002 0.000 1.426 85 C CB 1.103 28.845 27.740 0.003 0.000 1.800 85 C HN 1.879 nan 8.230 nan 0.000 0.470 86 V N 5.621 125.538 119.914 0.005 0.000 3.012 86 V HA 0.795 4.915 4.120 0.000 0.000 0.307 86 V C -1.170 174.927 176.094 0.006 0.000 1.166 86 V CA -0.378 61.924 62.300 0.004 0.000 0.974 86 V CB 2.078 33.904 31.823 0.005 0.000 1.040 86 V HN 1.066 nan 8.190 nan 0.000 0.428 87 M N 4.545 124.147 119.600 0.004 0.000 2.378 87 M HA 0.522 5.002 4.480 0.000 0.000 0.289 87 M C -2.156 174.146 176.300 0.003 0.000 1.136 87 M CA -0.503 54.800 55.300 0.004 0.000 0.917 87 M CB 1.954 34.556 32.600 0.004 0.000 1.669 87 M HN 0.778 nan 8.290 nan 0.000 0.461 88 D N 2.773 123.176 120.400 0.003 0.000 2.412 88 D HA 0.369 5.009 4.640 0.000 0.000 0.224 88 D C 0.916 177.217 176.300 0.002 0.000 1.093 88 D CA 0.031 54.033 54.000 0.002 0.000 0.850 88 D CB 1.619 42.421 40.800 0.003 0.000 1.046 88 D HN 0.832 nan 8.370 nan 0.000 0.507 89 G N 3.660 112.461 108.800 0.001 0.000 2.559 89 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 89 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 89 G C 1.220 176.120 174.900 0.001 0.000 1.126 89 G CA 0.048 45.149 45.100 0.001 0.000 0.778 89 G HN 0.611 nan 8.290 nan 0.000 0.543 90 N N 0.155 118.855 118.700 0.001 0.000 2.290 90 N HA -0.100 4.640 4.740 0.000 0.000 0.179 90 N C 2.042 177.553 175.510 0.000 0.000 1.016 90 N CA 1.590 54.641 53.050 0.000 0.000 0.871 90 N CB 0.191 38.678 38.487 0.001 0.000 0.987 90 N HN 0.347 nan 8.380 nan 0.000 0.431 91 T N -1.795 112.759 114.554 0.001 0.000 3.023 91 T HA 0.266 4.616 4.350 0.000 0.000 0.253 91 T C 1.086 175.787 174.700 0.001 0.000 1.038 91 T CA -0.206 61.895 62.100 0.000 0.000 0.962 91 T CB 0.115 68.984 68.868 0.001 0.000 1.018 91 T HN 0.237 nan 8.240 nan 0.000 0.521 92 L N -0.369 120.855 121.223 0.001 0.000 4.179 92 L HA -0.216 4.124 4.340 0.000 0.000 0.418 92 L C 0.092 176.963 176.870 0.002 0.000 1.168 92 L CA 0.567 55.408 54.840 0.001 0.000 0.972 92 L CB -1.838 40.221 42.059 0.001 0.000 2.005 92 L HN 0.352 nan 8.230 nan 0.000 0.935 93 K N 0.510 120.911 120.400 0.002 0.000 2.202 93 K HA 0.712 5.033 4.320 0.000 0.000 0.264 93 K C 0.335 176.939 176.600 0.006 0.000 1.010 93 K CA 0.452 56.741 56.287 0.003 0.000 0.940 93 K CB 1.315 33.817 32.500 0.003 0.000 0.983 93 K HN 0.270 nan 8.250 nan 0.000 0.475 94 A N 0.664 123.488 122.820 0.008 0.000 2.587 94 A HA 0.788 5.108 4.320 0.000 0.000 0.293 94 A C -1.026 176.567 177.584 0.015 0.000 1.087 94 A CA -0.577 51.466 52.037 0.010 0.000 0.692 94 A CB 2.046 21.050 19.000 0.007 0.000 1.291 94 A HN 0.696 nan 8.150 nan 0.000 0.407 95 G N -0.768 108.043 108.800 0.018 0.000 2.638 95 G HA2 0.858 4.818 3.960 0.000 0.000 0.302 95 G HA3 0.858 4.818 3.960 0.000 0.000 0.302 95 G C -0.827 174.086 174.900 0.022 0.000 1.365 95 G CA 0.131 45.247 45.100 0.026 0.000 0.987 95 G HN 1.994 nan 8.290 nan 0.000 0.495 96 A N 0.248 123.081 122.820 0.021 0.000 2.547 96 A HA 0.863 5.183 4.320 0.000 0.000 0.297 96 A C -0.731 176.860 177.584 0.012 0.000 1.056 96 A CA -0.281 51.764 52.037 0.012 0.000 0.688 96 A CB 1.681 20.683 19.000 0.003 0.000 1.282 96 A HN 2.221 nan 8.150 nan 0.000 0.400 97 V N -1.292 118.628 119.914 0.009 0.000 2.823 97 V HA 1.017 5.137 4.120 0.000 0.000 0.312 97 V C -0.124 175.965 176.094 -0.007 0.000 1.072 97 V CA -0.287 62.017 62.300 0.006 0.000 0.937 97 V CB 1.242 33.076 31.823 0.018 0.000 1.013 97 V HN 2.277 nan 8.190 nan 0.000 0.430 98 A N 2.251 125.064 122.820 -0.012 0.000 2.449 98 A HA 0.895 5.215 4.320 0.000 0.000 0.302 98 A C 0.687 178.261 177.584 -0.016 0.000 1.048 98 A CA -0.230 51.797 52.037 -0.016 0.000 0.708 98 A CB 1.343 20.334 19.000 -0.015 0.000 1.274 98 A HN 2.794 nan 8.150 nan 0.000 0.410 99 G N 0.237 109.025 108.800 -0.022 0.000 2.225 99 G HA2 0.100 4.060 3.960 0.000 0.000 0.264 99 G HA3 0.100 4.060 3.960 0.000 0.000 0.264 99 G C 0.248 175.139 174.900 -0.014 0.000 1.060 99 G CA 0.544 45.633 45.100 -0.017 0.000 0.833 99 G HN 2.224 nan 8.290 nan 0.000 0.498 100 V N -3.084 116.814 119.914 -0.027 0.000 2.612 100 V HA 0.924 5.044 4.120 0.000 0.000 0.301 100 V C 0.665 176.729 176.094 -0.051 0.000 1.046 100 V CA 0.333 62.626 62.300 -0.011 0.000 0.946 100 V CB 1.889 33.716 31.823 0.006 0.000 1.003 100 V HN 0.398 nan 8.190 nan 0.000 0.459 101 S N 1.118 116.784 115.700 -0.058 0.000 2.649 101 S HA 0.264 4.734 4.470 0.000 0.000 0.246 101 S C 0.591 175.105 174.600 -0.143 0.000 1.057 101 S CA 0.150 58.252 58.200 -0.164 0.000 1.051 101 S CB -0.036 62.960 63.200 -0.341 0.000 1.018 101 S HN 1.022 nan 8.310 nan 0.000 0.569 102 H N 0.622 119.850 119.070 0.265 0.000 2.512 102 H HA 0.478 5.034 4.556 0.000 0.000 0.276 102 H C -0.620 174.906 175.328 0.331 0.000 1.126 102 H CA -0.154 56.080 56.048 0.309 0.000 1.060 102 H CB 0.349 30.312 29.762 0.334 0.000 1.646 102 H HN 0.127 nan 8.280 nan 0.000 0.571 103 L N 0.600 122.047 121.223 0.374 0.000 2.333 103 L HA 0.400 4.740 4.340 0.000 0.000 0.280 103 L C 1.457 178.549 176.870 0.370 0.000 1.004 103 L CA -0.591 54.433 54.840 0.306 0.000 0.820 103 L CB 2.395 44.562 42.059 0.179 0.000 1.247 103 L HN 0.183 nan 8.230 nan 0.000 0.416 104 R N 2.265 122.934 120.500 0.282 0.000 2.080 104 R HA -0.089 4.251 4.340 0.000 0.000 0.236 104 R C -0.060 176.409 176.300 0.282 0.000 1.137 104 R CA 1.578 57.850 56.100 0.286 0.000 0.943 104 R CB 0.156 30.523 30.300 0.112 0.000 0.846 104 R HN 0.672 nan 8.270 nan 0.000 0.431 105 N N -0.015 118.779 118.700 0.157 0.000 2.696 105 N HA 0.180 4.920 4.740 0.000 0.000 0.246 105 N C -2.307 173.235 175.510 0.054 0.000 1.057 105 N CA -1.313 51.793 53.050 0.092 0.000 0.867 105 N CB 2.037 40.564 38.487 0.066 0.000 1.141 105 N HN -0.007 nan 8.380 nan 0.000 0.517 106 P HA -0.239 nan 4.420 nan 0.000 0.217 106 P C 1.527 178.832 177.300 0.008 0.000 1.151 106 P CA 0.708 63.810 63.100 0.003 0.000 0.849 106 P CB 0.436 32.112 31.700 -0.040 0.000 0.787 107 V N -0.650 119.265 119.914 0.003 0.000 2.407 107 V HA -0.218 3.902 4.120 0.000 0.000 0.248 107 V C 2.112 178.215 176.094 0.014 0.000 1.055 107 V CA 1.681 63.982 62.300 0.002 0.000 1.049 107 V CB -1.013 30.804 31.823 -0.010 0.000 0.662 107 V HN 0.018 nan 8.190 nan 0.000 0.455 108 L N -0.127 121.108 121.223 0.021 0.000 2.141 108 L HA -0.069 4.271 4.340 0.000 0.000 0.209 108 L C 2.721 179.609 176.870 0.031 0.000 1.094 108 L CA 1.410 56.265 54.840 0.024 0.000 0.763 108 L CB -0.865 41.210 42.059 0.027 0.000 0.908 108 L HN 0.417 nan 8.230 nan 0.000 0.437 109 A N 0.225 123.067 122.820 0.037 0.000 1.898 109 A HA -0.084 4.236 4.320 0.000 0.000 0.216 109 A C 2.572 180.199 177.584 0.073 0.000 1.181 109 A CA 1.485 53.550 52.037 0.048 0.000 0.620 109 A CB -0.569 18.458 19.000 0.045 0.000 0.819 109 A HN 0.363 nan 8.150 nan 0.000 0.442 110 A N -0.122 122.729 122.820 0.052 0.000 1.902 110 A HA -0.185 4.135 4.320 0.000 0.000 0.217 110 A C 2.230 179.849 177.584 0.058 0.000 1.181 110 A CA 1.870 53.938 52.037 0.052 0.000 0.623 110 A CB -0.466 18.550 19.000 0.027 0.000 0.818 110 A HN 0.536 nan 8.150 nan 0.000 0.443 111 R N -1.022 119.505 120.500 0.045 0.000 2.148 111 R HA -0.051 4.289 4.340 0.000 0.000 0.227 111 R C 1.899 178.235 176.300 0.061 0.000 1.103 111 R CA 1.187 57.312 56.100 0.041 0.000 0.983 111 R CB -0.342 29.974 30.300 0.026 0.000 0.874 111 R HN 0.423 nan 8.270 nan 0.000 0.451 112 L N 0.038 121.306 121.223 0.076 0.000 2.093 112 L HA -0.102 4.238 4.340 0.000 0.000 0.208 112 L C 1.930 178.935 176.870 0.225 0.000 1.085 112 L CA 1.416 56.315 54.840 0.097 0.000 0.755 112 L CB -0.237 41.848 42.059 0.043 0.000 0.904 112 L HN 0.000 nan 8.230 nan 0.000 0.435 113 V N -0.508 119.559 119.914 0.255 0.000 2.295 113 V HA -0.343 3.777 4.120 0.000 0.000 0.246 113 V C 2.537 178.701 176.094 0.117 0.000 1.049 113 V CA 2.208 64.653 62.300 0.243 0.000 1.024 113 V CB -0.516 31.382 31.823 0.125 0.000 0.648 113 V HN 0.589 nan 8.190 nan 0.000 0.447 114 M N -0.144 119.504 119.600 0.081 0.000 2.086 114 M HA -0.206 4.274 4.480 0.000 0.000 0.261 114 M C 2.033 178.357 176.300 0.041 0.000 1.067 114 M CA 2.051 57.377 55.300 0.044 0.000 1.116 114 M CB -0.107 32.513 32.600 0.033 0.000 1.348 114 M HN 0.358 nan 8.290 nan 0.000 0.407 115 E N -0.862 119.372 120.200 0.057 0.000 2.400 115 E HA -0.052 4.298 4.350 0.000 0.000 0.195 115 E C 0.947 177.582 176.600 0.057 0.000 1.012 115 E CA 0.459 56.885 56.400 0.044 0.000 0.875 115 E CB 0.339 30.059 29.700 0.035 0.000 0.859 115 E HN 0.664 nan 8.360 nan 0.000 0.498 116 Q N 0.225 120.093 119.800 0.112 0.000 2.135 116 Q HA 0.143 4.484 4.340 0.000 0.000 0.222 116 Q C -0.244 175.902 176.000 0.243 0.000 0.808 116 Q CA -0.155 55.733 55.803 0.142 0.000 1.049 116 Q CB 1.464 30.264 28.738 0.103 0.000 1.168 116 Q HN 0.033 nan 8.270 nan 0.000 0.483 117 S N -0.495 115.287 115.700 0.136 0.000 2.638 117 S HA 0.545 5.016 4.470 0.000 0.000 0.274 117 S C -2.678 171.807 174.600 -0.191 0.000 1.157 117 S CA -1.153 57.017 58.200 -0.050 0.000 0.826 117 S CB 1.855 64.912 63.200 -0.239 0.000 1.139 117 S HN -0.154 nan 8.310 nan 0.000 0.474 118 P HA 0.345 nan 4.420 nan 0.000 0.258 118 P C -0.510 176.525 177.300 -0.442 0.000 1.416 118 P CA 0.159 63.019 63.100 -0.399 0.000 0.927 118 P CB -0.348 31.112 31.700 -0.399 0.000 1.444 119 H N -1.420 117.593 119.070 -0.094 0.000 2.693 119 H HA 0.343 4.900 4.556 0.000 0.000 0.348 119 H C 1.042 176.325 175.328 -0.075 0.000 1.222 119 H CA -0.712 55.275 56.048 -0.102 0.000 1.270 119 H CB 1.596 31.258 29.762 -0.166 0.000 1.798 119 H HN -0.355 nan 8.280 nan 0.000 0.592 120 V N -0.260 119.706 119.914 0.086 0.000 3.151 120 V HA 0.156 4.276 4.120 0.000 0.000 0.241 120 V C 0.633 176.735 176.094 0.013 0.000 1.173 120 V CA 0.585 62.904 62.300 0.032 0.000 1.154 120 V CB 0.517 32.352 31.823 0.020 0.000 0.898 120 V HN 0.536 nan 8.190 nan 0.000 0.473 121 M N 0.878 120.474 119.600 -0.008 0.000 2.327 121 M HA 0.623 5.103 4.480 0.000 0.000 0.298 121 M C -1.837 174.423 176.300 -0.066 0.000 1.065 121 M CA -0.236 55.046 55.300 -0.029 0.000 0.916 121 M CB 1.971 34.553 32.600 -0.031 0.000 1.630 121 M HN 0.061 nan 8.290 nan 0.000 0.442 122 M N 6.477 126.045 119.600 -0.053 0.000 2.464 122 M HA 0.594 5.074 4.480 0.000 0.000 0.308 122 M C -0.798 175.480 176.300 -0.038 0.000 1.127 122 M CA -0.584 54.673 55.300 -0.072 0.000 0.913 122 M CB 2.026 34.580 32.600 -0.076 0.000 1.689 122 M HN 0.820 nan 8.290 nan 0.000 0.445 123 I N -1.582 118.963 120.570 -0.041 0.000 2.892 123 I HA 0.973 5.143 4.170 0.000 0.000 0.306 123 I C 0.641 176.751 176.117 -0.011 0.000 1.078 123 I CA -0.467 60.819 61.300 -0.023 0.000 1.032 123 I CB 1.938 39.923 38.000 -0.025 0.000 1.229 123 I HN 0.823 nan 8.210 nan 0.000 0.435 124 G N 3.265 112.066 108.800 0.001 0.000 2.581 124 G HA2 -0.369 3.591 3.960 0.000 0.000 0.291 124 G HA3 -0.369 3.591 3.960 0.000 0.000 0.291 124 G C 0.537 175.453 174.900 0.026 0.000 1.277 124 G CA 1.001 46.112 45.100 0.018 0.000 0.959 124 G HN 1.060 nan 8.290 nan 0.000 0.554 125 E N 0.243 120.470 120.200 0.044 0.000 2.153 125 E HA -0.023 4.327 4.350 0.000 0.000 0.194 125 E C 2.709 179.316 176.600 0.012 0.000 0.988 125 E CA 1.859 58.291 56.400 0.053 0.000 0.811 125 E CB -0.897 28.847 29.700 0.074 0.000 0.746 125 E HN 0.765 nan 8.360 nan 0.000 0.466 126 G N 0.531 109.337 108.800 0.009 0.000 2.440 126 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 126 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 126 G C 1.627 176.536 174.900 0.014 0.000 1.154 126 G CA 0.905 46.008 45.100 0.006 0.000 0.767 126 G HN 0.415 nan 8.290 nan 0.000 0.552 127 A N 0.848 123.670 122.820 0.004 0.000 1.902 127 A HA -0.018 4.302 4.320 0.000 0.000 0.217 127 A C 2.171 179.737 177.584 -0.030 0.000 1.181 127 A CA 1.963 54.025 52.037 0.041 0.000 0.623 127 A CB -0.398 18.615 19.000 0.022 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.443 128 E N -0.092 120.009 120.200 -0.165 0.000 2.051 128 E HA -0.185 4.165 4.350 0.000 0.000 0.192 128 E C 1.859 177.887 176.600 -0.953 0.000 0.991 128 E CA 1.187 57.262 56.400 -0.541 0.000 0.799 128 E CB -0.225 29.276 29.700 -0.331 0.000 0.748 128 E HN 0.522 nan 8.360 nan 0.000 0.449 129 N N 0.532 118.985 118.700 -0.412 0.000 2.104 129 N HA -0.175 4.565 4.740 0.000 0.000 0.190 129 N C 1.597 177.059 175.510 -0.080 0.000 1.024 129 N CA 0.901 53.849 53.050 -0.170 0.000 0.853 129 N CB -0.396 38.111 38.487 0.032 0.000 1.008 129 N HN 0.148 nan 8.380 nan 0.000 0.424 130 F N 1.473 121.326 119.950 -0.161 0.000 2.146 130 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 130 F C 2.128 177.877 175.800 -0.085 0.000 1.096 130 F CA 1.293 59.247 58.000 -0.077 0.000 1.275 130 F CB -0.583 38.389 39.000 -0.046 0.000 1.008 130 F HN 0.021 nan 8.300 nan 0.000 0.480 131 A N 0.367 122.928 122.820 -0.432 0.000 1.902 131 A HA -0.140 4.180 4.320 0.000 0.000 0.217 131 A C 2.044 179.489 177.584 -0.232 0.000 1.181 131 A CA 1.764 53.526 52.037 -0.459 0.000 0.623 131 A CB -1.473 17.367 19.000 -0.266 0.000 0.818 131 A HN 0.429 nan 8.150 nan 0.000 0.443 132 F N 0.241 120.130 119.950 -0.101 0.000 2.186 132 F HA -0.017 4.510 4.527 0.000 0.000 0.299 132 F C 2.785 178.530 175.800 -0.093 0.000 1.090 132 F CA 0.228 58.186 58.000 -0.071 0.000 1.307 132 F CB -1.271 37.712 39.000 -0.029 0.000 1.019 132 F HN 0.256 nan 8.300 nan 0.000 0.489 133 A N -0.036 122.814 122.820 0.051 0.000 1.972 133 A HA -0.146 4.174 4.320 0.000 0.000 0.219 133 A C 2.143 179.689 177.584 -0.064 0.000 1.169 133 A CA 1.202 53.245 52.037 0.009 0.000 0.635 133 A CB -0.435 18.579 19.000 0.022 0.000 0.810 133 A HN 0.122 nan 8.150 nan 0.000 0.446 134 R N -1.238 119.147 120.500 -0.192 0.000 2.320 134 R HA 0.156 4.496 4.340 0.000 0.000 0.211 134 R C 1.263 177.502 176.300 -0.101 0.000 0.931 134 R CA 0.716 56.697 56.100 -0.198 0.000 1.071 134 R CB -0.522 29.540 30.300 -0.398 0.000 1.025 134 R HN 0.841 nan 8.270 nan 0.000 0.495 135 G N 0.776 109.552 108.800 -0.040 0.000 2.179 135 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 135 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 135 G C 0.212 175.125 174.900 0.022 0.000 0.990 135 G CA 0.173 45.270 45.100 -0.005 0.000 0.646 135 G HN 0.358 nan 8.290 nan 0.000 0.517 136 M N 1.682 121.305 119.600 0.039 0.000 2.228 136 M HA 0.444 4.924 4.480 0.000 0.000 0.351 136 M C 0.590 176.993 176.300 0.172 0.000 1.233 136 M CA 0.026 55.376 55.300 0.084 0.000 1.129 136 M CB 0.389 33.027 32.600 0.063 0.000 1.604 136 M HN 0.240 nan 8.290 nan 0.000 0.457 137 E N 3.355 123.621 120.200 0.110 0.000 2.373 137 E HA 0.072 4.422 4.350 0.000 0.000 0.267 137 E C -0.592 176.074 176.600 0.110 0.000 1.032 137 E CA -0.086 56.348 56.400 0.057 0.000 0.889 137 E CB 0.792 30.503 29.700 0.018 0.000 0.984 137 E HN 0.538 nan 8.360 nan 0.000 0.425 138 R N 2.508 122.932 120.500 -0.127 0.000 2.308 138 R HA 0.240 4.580 4.340 0.000 0.000 0.305 138 R C -0.566 175.712 176.300 -0.035 0.000 1.053 138 R CA -0.473 55.531 56.100 -0.160 0.000 0.957 138 R CB 0.596 30.431 30.300 -0.774 0.000 1.022 138 R HN 0.324 nan 8.270 nan 0.000 0.461 139 V N 1.029 121.000 119.914 0.094 0.000 2.919 139 V HA 0.575 4.695 4.120 0.000 0.000 0.316 139 V C -0.077 176.072 176.094 0.092 0.000 1.077 139 V CA -1.025 61.293 62.300 0.030 0.000 0.977 139 V CB 1.835 33.634 31.823 -0.041 0.000 1.039 139 V HN 0.888 nan 8.190 nan 0.000 0.441 140 S N 2.297 118.012 115.700 0.024 0.000 2.576 140 S HA 0.338 4.808 4.470 0.000 0.000 0.276 140 S C -1.634 173.010 174.600 0.074 0.000 1.339 140 S CA -0.622 57.629 58.200 0.084 0.000 1.039 140 S CB 0.661 63.877 63.200 0.027 0.000 0.902 140 S HN 0.817 nan 8.310 nan 0.000 0.516 141 P HA -0.106 nan 4.420 nan 0.000 0.223 141 P C 1.130 178.527 177.300 0.163 0.000 1.151 141 P CA 0.904 64.096 63.100 0.153 0.000 0.787 141 P CB -0.023 31.753 31.700 0.128 0.000 0.788 142 E N 1.383 121.633 120.200 0.083 0.000 2.502 142 E HA -0.070 4.280 4.350 0.000 0.000 0.194 142 E C 1.724 178.296 176.600 -0.048 0.000 1.062 142 E CA 0.196 56.651 56.400 0.092 0.000 0.867 142 E CB -1.043 28.706 29.700 0.083 0.000 0.888 142 E HN 0.396 nan 8.360 nan 0.000 0.510 143 I N -2.687 117.723 120.570 -0.267 0.000 2.567 143 I HA -0.107 4.063 4.170 0.000 0.000 0.257 143 I C 1.409 177.274 176.117 -0.421 0.000 1.184 143 I CA 0.829 61.898 61.300 -0.385 0.000 1.451 143 I CB -0.624 37.048 38.000 -0.547 0.000 1.089 143 I HN -0.207 nan 8.210 nan 0.000 0.441 144 F N 1.651 121.491 119.950 -0.183 0.000 2.615 144 F HA 0.178 4.705 4.527 0.000 0.000 0.297 144 F C 1.522 177.094 175.800 -0.380 0.000 1.124 144 F CA -0.150 57.623 58.000 -0.379 0.000 1.451 144 F CB -0.776 37.780 39.000 -0.741 0.000 1.103 144 F HN -0.090 nan 8.300 nan 0.000 0.569 145 S N 0.662 116.362 115.700 -0.001 0.000 2.549 145 S HA 0.356 4.826 4.470 0.000 0.000 0.283 145 S C 0.484 175.206 174.600 0.203 0.000 1.320 145 S CA -0.342 57.985 58.200 0.212 0.000 1.058 145 S CB 0.414 63.886 63.200 0.452 0.000 0.882 145 S HN 0.327 nan 8.310 nan 0.000 0.498 146 T N -0.503 114.235 114.554 0.307 0.000 2.907 146 T HA 0.435 4.785 4.350 0.000 0.000 0.292 146 T C 0.976 175.865 174.700 0.315 0.000 1.043 146 T CA -0.888 61.353 62.100 0.235 0.000 1.003 146 T CB 1.601 70.565 68.868 0.161 0.000 1.084 146 T HN 0.227 nan 8.240 nan 0.000 0.483 147 S N 0.712 116.531 115.700 0.198 0.000 2.382 147 S HA -0.060 4.410 4.470 0.000 0.000 0.228 147 S C 1.878 176.596 174.600 0.197 0.000 1.027 147 S CA 0.435 58.747 58.200 0.187 0.000 0.991 147 S CB -0.500 62.767 63.200 0.112 0.000 0.823 147 S HN 0.643 nan 8.310 nan 0.000 0.469 148 L N 1.609 122.929 121.223 0.162 0.000 2.017 148 L HA -0.097 4.243 4.340 0.000 0.000 0.208 148 L C 2.282 179.260 176.870 0.180 0.000 1.073 148 L CA 1.729 56.650 54.840 0.135 0.000 0.745 148 L CB -0.525 41.593 42.059 0.098 0.000 0.894 148 L HN 0.243 nan 8.230 nan 0.000 0.432 149 R N -1.096 119.572 120.500 0.280 0.000 2.115 149 R HA -0.188 4.152 4.340 0.000 0.000 0.230 149 R C 1.957 178.512 176.300 0.424 0.000 1.111 149 R CA 0.954 57.279 56.100 0.375 0.000 0.976 149 R CB -1.079 29.483 30.300 0.435 0.000 0.870 149 R HN 0.429 nan 8.270 nan 0.000 0.445 150 Y N 2.183 122.604 120.300 0.202 0.000 2.314 150 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 150 Y C 2.030 177.843 175.900 -0.145 0.000 1.129 150 Y CA 1.244 59.159 58.100 -0.308 0.000 1.201 150 Y CB 0.177 38.371 38.460 -0.443 0.000 0.999 150 Y HN -0.055 nan 8.280 nan 0.000 0.541 151 E N 0.198 120.385 120.200 -0.023 0.000 2.150 151 E HA -0.207 4.143 4.350 0.000 0.000 0.193 151 E C 2.027 178.568 176.600 -0.098 0.000 0.985 151 E CA 1.212 57.562 56.400 -0.083 0.000 0.814 151 E CB -0.229 29.476 29.700 0.009 0.000 0.752 151 E HN 0.671 nan 8.360 nan 0.000 0.466 152 Q N 0.195 119.980 119.800 -0.026 0.000 2.124 152 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 152 Q C 2.258 178.219 176.000 -0.066 0.000 0.977 152 Q CA 0.856 56.651 55.803 -0.013 0.000 0.850 152 Q CB -0.135 28.636 28.738 0.055 0.000 0.901 152 Q HN 0.128 nan 8.270 nan 0.000 0.429 153 L N 0.198 121.341 121.223 -0.134 0.000 2.027 153 L HA -0.169 4.171 4.340 0.000 0.000 0.206 153 L C 1.846 178.563 176.870 -0.255 0.000 1.074 153 L CA 1.472 56.199 54.840 -0.189 0.000 0.745 153 L CB -0.455 41.424 42.059 -0.300 0.000 0.898 153 L HN 0.151 nan 8.230 nan 0.000 0.433 154 L N 0.055 121.044 121.223 -0.390 0.000 2.079 154 L HA -0.161 4.179 4.340 0.000 0.000 0.210 154 L C 2.656 179.428 176.870 -0.162 0.000 1.081 154 L CA 2.026 56.681 54.840 -0.307 0.000 0.752 154 L CB -1.609 40.250 42.059 -0.334 0.000 0.896 154 L HN 0.405 nan 8.230 nan 0.000 0.433 155 A N -1.207 121.538 122.820 -0.124 0.000 1.929 155 A HA -0.003 4.317 4.320 0.000 0.000 0.216 155 A C 2.466 180.015 177.584 -0.058 0.000 1.176 155 A CA 1.330 53.324 52.037 -0.072 0.000 0.628 155 A CB -0.717 18.255 19.000 -0.047 0.000 0.816 155 A HN 0.367 nan 8.150 nan 0.000 0.444 156 A N 0.027 122.811 122.820 -0.060 0.000 1.933 156 A HA -0.147 4.174 4.320 0.000 0.000 0.218 156 A C 2.218 179.775 177.584 -0.044 0.000 1.175 156 A CA 1.460 53.473 52.037 -0.040 0.000 0.628 156 A CB -0.427 18.556 19.000 -0.029 0.000 0.814 156 A HN 0.536 nan 8.150 nan 0.000 0.444 157 R N -0.576 119.885 120.500 -0.065 0.000 2.115 157 R HA -0.081 4.260 4.340 0.000 0.000 0.230 157 R C 2.267 178.539 176.300 -0.047 0.000 1.111 157 R CA 1.412 57.477 56.100 -0.058 0.000 0.976 157 R CB -0.216 30.035 30.300 -0.080 0.000 0.870 157 R HN 0.555 nan 8.270 nan 0.000 0.445 158 K N 1.536 121.906 120.400 -0.051 0.000 2.148 158 K HA -0.136 4.184 4.320 0.000 0.000 0.204 158 K C 0.801 177.385 176.600 -0.028 0.000 1.050 158 K CA 1.004 57.267 56.287 -0.039 0.000 0.942 158 K CB 0.184 32.659 32.500 -0.041 0.000 0.724 158 K HN 0.280 nan 8.250 nan 0.000 0.446 159 E N 0.000 120.185 120.200 -0.026 0.000 2.725 159 E HA 0.000 4.350 4.350 0.000 0.000 0.291 159 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 159 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440