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 1eav_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPEYKVAILT VSDTVSAGAG PDRSGPRAVS VVDSSSEKLG GAKVVATAVV DATA SEQUENCE PDEVERIKDI LQKWSDVDEX DLILTLGGTG FTPRDVTPEA TKKVIERETP DATA SEQUENCE GLLFVXXQES LKITPFAXLS RSAAGIRGST LIINXPGNPN AVAECXEALL DATA SEQUENCE PALKHALKQI 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.868 174.900 -0.053 0.000 0.946 3 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 4 P HA 0.327 nan 4.420 nan 0.000 0.263 4 P C 0.383 177.631 177.300 -0.087 0.000 1.195 4 P CA 0.327 63.393 63.100 -0.056 0.000 0.762 4 P CB 1.846 33.524 31.700 -0.036 0.000 0.799 5 E N 2.029 122.138 120.200 -0.151 0.000 2.042 5 E HA -0.066 4.284 4.350 0.000 0.000 0.189 5 E C -0.276 176.176 176.600 -0.247 0.000 0.974 5 E CA 0.392 56.627 56.400 -0.273 0.000 0.806 5 E CB 0.028 29.442 29.700 -0.477 0.000 0.769 5 E HN 0.560 nan 8.360 nan 0.000 0.451 6 Y N 1.188 121.477 120.300 -0.018 0.000 2.326 6 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 6 Y C -0.169 175.710 175.900 -0.036 0.000 1.023 6 Y CA -0.906 57.181 58.100 -0.022 0.000 1.143 6 Y CB 1.269 39.721 38.460 -0.014 0.000 1.183 6 Y HN -0.220 nan 8.280 nan 0.000 0.485 7 K N 3.453 123.930 120.400 0.129 0.000 2.227 7 K HA 0.508 4.828 4.320 0.000 0.000 0.280 7 K C -1.108 175.482 176.600 -0.017 0.000 1.041 7 K CA -0.558 55.740 56.287 0.018 0.000 0.905 7 K CB 1.477 33.962 32.500 -0.026 0.000 1.068 7 K HN 0.338 nan 8.250 nan 0.000 0.470 8 V N 1.936 121.817 119.914 -0.054 0.000 2.555 8 V HA 0.669 4.789 4.120 0.000 0.000 0.302 8 V C -0.500 175.488 176.094 -0.177 0.000 1.038 8 V CA -0.911 61.342 62.300 -0.079 0.000 0.887 8 V CB 1.656 33.459 31.823 -0.034 0.000 0.991 8 V HN 0.900 nan 8.190 nan 0.000 0.434 9 A N 5.171 127.851 122.820 -0.233 0.000 2.401 9 A HA 0.932 5.252 4.320 0.000 0.000 0.310 9 A C -1.059 176.435 177.584 -0.150 0.000 1.075 9 A CA -0.574 51.198 52.037 -0.441 0.000 0.746 9 A CB 1.358 19.699 19.000 -1.099 0.000 1.277 9 A HN 0.724 nan 8.150 nan 0.000 0.425 10 I N 2.243 122.790 120.570 -0.039 0.000 2.466 10 I HA 0.323 4.493 4.170 0.000 0.000 0.289 10 I C -1.294 175.018 176.117 0.325 0.000 1.026 10 I CA -0.671 60.719 61.300 0.150 0.000 1.078 10 I CB 1.852 39.896 38.000 0.074 0.000 1.249 10 I HN 0.568 nan 8.210 nan 0.000 0.429 11 L N 6.540 127.963 121.223 0.333 0.000 2.298 11 L HA 0.506 4.846 4.340 0.000 0.000 0.284 11 L C -0.265 176.674 176.870 0.115 0.000 1.013 11 L CA 0.279 55.266 54.840 0.246 0.000 0.824 11 L CB 1.582 43.714 42.059 0.121 0.000 1.221 11 L HN 0.468 nan 8.230 nan 0.000 0.418 12 T N 4.630 119.236 114.554 0.087 0.000 2.806 12 T HA 0.528 4.878 4.350 0.000 0.000 0.290 12 T C -0.460 174.255 174.700 0.025 0.000 0.966 12 T CA -0.235 61.896 62.100 0.052 0.000 1.060 12 T CB 1.077 69.975 68.868 0.050 0.000 0.927 12 T HN 0.378 nan 8.240 nan 0.000 0.485 13 V N 3.532 123.457 119.914 0.018 0.000 2.357 13 V HA 0.755 4.875 4.120 0.000 0.000 0.284 13 V C -0.090 176.007 176.094 0.005 0.000 1.018 13 V CA -0.506 61.795 62.300 0.003 0.000 0.841 13 V CB 1.379 33.201 31.823 -0.002 0.000 0.991 13 V HN 0.944 nan 8.190 nan 0.000 0.437 14 S N 2.984 118.685 115.700 0.001 0.000 2.482 14 S HA 0.179 4.649 4.470 0.000 0.000 0.295 14 S C 0.213 174.814 174.600 0.001 0.000 1.038 14 S CA -0.623 57.579 58.200 0.003 0.000 0.968 14 S CB 1.168 64.372 63.200 0.008 0.000 1.182 14 S HN 0.683 nan 8.310 nan 0.000 0.441 15 D N 3.172 123.572 120.400 -0.001 0.000 2.127 15 D HA -0.118 4.522 4.640 0.000 0.000 0.190 15 D C 1.840 178.140 176.300 -0.000 0.000 1.000 15 D CA 2.345 56.344 54.000 -0.002 0.000 0.839 15 D CB -0.509 40.290 40.800 -0.002 0.000 0.955 15 D HN 0.672 nan 8.370 nan 0.000 0.446 16 T N 0.528 115.083 114.554 0.001 0.000 2.580 16 T HA -0.149 4.201 4.350 0.000 0.000 0.265 16 T C 2.225 176.927 174.700 0.003 0.000 1.063 16 T CA 1.660 63.762 62.100 0.002 0.000 1.170 16 T CB -0.597 68.273 68.868 0.002 0.000 0.863 16 T HN -0.053 nan 8.240 nan 0.000 0.418 17 V N 1.338 121.255 119.914 0.005 0.000 2.380 17 V HA -0.184 3.936 4.120 0.000 0.000 0.251 17 V C 2.691 178.789 176.094 0.007 0.000 1.063 17 V CA 2.174 64.479 62.300 0.007 0.000 1.055 17 V CB -0.822 31.008 31.823 0.011 0.000 0.657 17 V HN 0.586 nan 8.190 nan 0.000 0.455 18 S N -0.048 115.654 115.700 0.004 0.000 2.453 18 S HA -0.020 4.450 4.470 0.000 0.000 0.231 18 S C 1.846 176.447 174.600 0.001 0.000 1.005 18 S CA 1.117 59.318 58.200 0.002 0.000 0.949 18 S CB -0.183 63.014 63.200 -0.004 0.000 0.774 18 S HN 0.600 nan 8.310 nan 0.000 0.510 19 A N -0.171 122.649 122.820 0.001 0.000 2.238 19 A HA 0.511 4.831 4.320 0.000 0.000 0.208 19 A C 1.767 179.352 177.584 0.002 0.000 1.177 19 A CA 0.820 52.857 52.037 0.000 0.000 0.804 19 A CB -1.099 17.901 19.000 -0.001 0.000 0.823 19 A HN 1.389 nan 8.150 nan 0.000 0.482 20 G N -1.741 107.061 108.800 0.004 0.000 2.179 20 G HA2 -0.141 3.819 3.960 0.000 0.000 0.260 20 G HA3 -0.141 3.819 3.960 0.000 0.000 0.260 20 G C 1.091 175.994 174.900 0.004 0.000 0.977 20 G CA 0.704 45.807 45.100 0.005 0.000 0.641 20 G HN 1.488 nan 8.290 nan 0.000 0.533 21 A N -0.187 122.635 122.820 0.003 0.000 2.239 21 A HA 0.593 4.913 4.320 0.000 0.000 0.209 21 A C 1.526 179.112 177.584 0.002 0.000 1.171 21 A CA 1.694 53.733 52.037 0.002 0.000 0.768 21 A CB -0.200 18.801 19.000 0.001 0.000 0.790 21 A HN 2.232 nan 8.150 nan 0.000 0.478 22 G N -1.388 107.414 108.800 0.004 0.000 2.451 22 G HA2 0.490 4.450 3.960 0.000 0.000 0.292 22 G HA3 0.490 4.450 3.960 0.000 0.000 0.292 22 G C -3.448 171.456 174.900 0.006 0.000 1.427 22 G CA -0.307 44.795 45.100 0.004 0.000 0.792 22 G HN 0.048 nan 8.290 nan 0.000 0.498 23 P HA 0.496 nan 4.420 nan 0.000 0.292 23 P C -1.589 175.717 177.300 0.010 0.000 1.304 23 P CA -0.418 62.687 63.100 0.009 0.000 0.848 23 P CB 2.484 34.188 31.700 0.007 0.000 1.260 24 D N 0.166 120.574 120.400 0.013 0.000 2.412 24 D HA 0.177 4.817 4.640 0.000 0.000 0.224 24 D C 0.878 177.187 176.300 0.015 0.000 1.093 24 D CA -0.311 53.699 54.000 0.016 0.000 0.850 24 D CB 0.674 41.487 40.800 0.022 0.000 1.046 24 D HN 0.175 nan 8.370 nan 0.000 0.507 25 R N 1.529 122.037 120.500 0.013 0.000 2.223 25 R HA 0.024 4.364 4.340 0.000 0.000 0.198 25 R C 1.671 177.979 176.300 0.014 0.000 0.984 25 R CA 0.448 56.555 56.100 0.011 0.000 1.018 25 R CB 0.273 30.578 30.300 0.007 0.000 0.945 25 R HN 0.369 nan 8.270 nan 0.000 0.479 26 S N -0.123 115.587 115.700 0.017 0.000 2.456 26 S HA 0.055 4.525 4.470 0.000 0.000 0.224 26 S C 2.132 176.746 174.600 0.024 0.000 1.035 26 S CA 0.392 58.603 58.200 0.019 0.000 0.940 26 S CB -0.165 63.046 63.200 0.020 0.000 0.799 26 S HN 0.331 nan 8.310 nan 0.000 0.508 27 G N 3.788 112.604 108.800 0.028 0.000 2.631 27 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 27 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 27 G C -0.278 174.638 174.900 0.027 0.000 1.214 27 G CA 1.461 46.581 45.100 0.034 0.000 0.785 27 G HN 0.573 nan 8.290 nan 0.000 0.596 28 P HA -0.074 nan 4.420 nan 0.000 0.218 28 P C 1.565 178.874 177.300 0.015 0.000 1.149 28 P CA 0.912 64.022 63.100 0.017 0.000 0.817 28 P CB -0.042 31.666 31.700 0.014 0.000 0.785 29 R N 0.634 121.142 120.500 0.015 0.000 2.083 29 R HA -0.043 4.297 4.340 0.000 0.000 0.237 29 R C 2.470 178.779 176.300 0.015 0.000 1.137 29 R CA 1.715 57.823 56.100 0.014 0.000 0.951 29 R CB -2.168 28.140 30.300 0.013 0.000 0.851 29 R HN 0.186 nan 8.270 nan 0.000 0.434 30 A N 0.994 123.825 122.820 0.019 0.000 1.908 30 A HA -0.112 4.208 4.320 0.000 0.000 0.218 30 A C 2.584 180.178 177.584 0.017 0.000 1.181 30 A CA 1.700 53.750 52.037 0.020 0.000 0.627 30 A CB -0.708 18.308 19.000 0.027 0.000 0.818 30 A HN 0.101 nan 8.150 nan 0.000 0.445 31 V N 0.161 120.084 119.914 0.016 0.000 2.255 31 V HA -0.259 3.861 4.120 0.000 0.000 0.247 31 V C 2.993 179.092 176.094 0.008 0.000 1.051 31 V CA 2.561 64.867 62.300 0.010 0.000 1.018 31 V CB -0.740 31.088 31.823 0.008 0.000 0.641 31 V HN 0.785 nan 8.190 nan 0.000 0.445 32 S N -0.769 114.937 115.700 0.009 0.000 2.402 32 S HA -0.145 4.325 4.470 0.000 0.000 0.229 32 S C 1.955 176.561 174.600 0.010 0.000 1.021 32 S CA 1.744 59.950 58.200 0.009 0.000 0.974 32 S CB -0.190 63.015 63.200 0.008 0.000 0.800 32 S HN 0.300 nan 8.310 nan 0.000 0.484 33 V N 1.520 121.441 119.914 0.012 0.000 2.295 33 V HA -0.131 3.989 4.120 0.000 0.000 0.246 33 V C 2.630 178.733 176.094 0.014 0.000 1.049 33 V CA 1.807 64.115 62.300 0.013 0.000 1.024 33 V CB -0.761 31.071 31.823 0.014 0.000 0.648 33 V HN 0.471 nan 8.190 nan 0.000 0.447 34 V N 0.175 120.097 119.914 0.013 0.000 2.255 34 V HA -0.323 3.797 4.120 0.000 0.000 0.247 34 V C 2.276 178.379 176.094 0.016 0.000 1.051 34 V CA 2.477 64.786 62.300 0.015 0.000 1.018 34 V CB -0.756 31.074 31.823 0.011 0.000 0.641 34 V HN 0.554 nan 8.190 nan 0.000 0.445 35 D N 0.101 120.508 120.400 0.012 0.000 2.087 35 D HA -0.172 4.468 4.640 0.000 0.000 0.192 35 D C 2.341 178.649 176.300 0.013 0.000 0.993 35 D CA 1.914 55.921 54.000 0.011 0.000 0.828 35 D CB -0.472 40.332 40.800 0.006 0.000 0.968 35 D HN 0.487 nan 8.370 nan 0.000 0.448 36 S N -0.925 114.782 115.700 0.012 0.000 2.528 36 S HA -0.074 4.396 4.470 0.000 0.000 0.244 36 S C 1.532 176.141 174.600 0.016 0.000 0.982 36 S CA 1.124 59.331 58.200 0.012 0.000 0.953 36 S CB -0.093 63.114 63.200 0.011 0.000 0.754 36 S HN 0.009 nan 8.310 nan 0.000 0.529 37 S N -0.040 115.671 115.700 0.019 0.000 2.559 37 S HA 0.240 4.710 4.470 0.000 0.000 0.226 37 S C 1.505 176.124 174.600 0.032 0.000 1.000 37 S CA 0.325 58.539 58.200 0.024 0.000 0.948 37 S CB 0.037 63.251 63.200 0.023 0.000 0.870 37 S HN 0.613 nan 8.310 nan 0.000 0.497 38 S N 2.448 118.167 115.700 0.033 0.000 2.381 38 S HA -0.278 4.192 4.470 0.000 0.000 0.230 38 S C 1.791 176.419 174.600 0.047 0.000 1.052 38 S CA 2.066 60.292 58.200 0.043 0.000 1.068 38 S CB -0.276 62.941 63.200 0.028 0.000 0.918 38 S HN 0.689 nan 8.310 nan 0.000 0.448 39 E N 0.212 120.431 120.200 0.032 0.000 2.001 39 E HA -0.174 4.176 4.350 0.000 0.000 0.195 39 E C 2.188 178.813 176.600 0.041 0.000 1.002 39 E CA 1.298 57.716 56.400 0.029 0.000 0.819 39 E CB -0.218 29.494 29.700 0.019 0.000 0.769 39 E HN 0.469 nan 8.360 nan 0.000 0.454 40 K N 0.037 120.459 120.400 0.037 0.000 2.286 40 K HA -0.131 4.189 4.320 0.000 0.000 0.203 40 K C 1.996 178.630 176.600 0.057 0.000 1.045 40 K CA 0.778 57.089 56.287 0.040 0.000 0.935 40 K CB -0.074 32.444 32.500 0.030 0.000 0.737 40 K HN 0.264 nan 8.250 nan 0.000 0.460 41 L N -0.724 120.542 121.223 0.071 0.000 2.554 41 L HA 0.025 4.365 4.340 0.000 0.000 0.226 41 L C 0.975 177.957 176.870 0.185 0.000 1.137 41 L CA 0.445 55.343 54.840 0.097 0.000 0.863 41 L CB 0.254 42.372 42.059 0.099 0.000 0.985 41 L HN 0.461 nan 8.230 nan 0.000 0.451 42 G N -0.520 108.377 108.800 0.162 0.000 2.134 42 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 42 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 42 G C 0.550 175.512 174.900 0.103 0.000 0.993 42 G CA -0.198 45.015 45.100 0.188 0.000 0.669 42 G HN 0.713 nan 8.290 nan 0.000 0.519 43 G N -1.180 107.673 108.800 0.088 0.000 3.316 43 G HA2 0.497 4.457 3.960 0.000 0.000 0.445 43 G HA3 0.497 4.457 3.960 0.000 0.000 0.445 43 G C 0.079 175.018 174.900 0.065 0.000 1.002 43 G CA 0.871 45.988 45.100 0.027 0.000 0.818 43 G HN 2.426 nan 8.290 nan 0.000 0.404 44 A N 2.397 125.272 122.820 0.092 0.000 2.572 44 A HA 1.000 5.320 4.320 0.000 0.000 0.295 44 A C -0.282 177.335 177.584 0.055 0.000 1.072 44 A CA -0.017 52.096 52.037 0.127 0.000 0.691 44 A CB 2.214 21.320 19.000 0.177 0.000 1.291 44 A HN 1.405 nan 8.150 nan 0.000 0.404 45 K N 0.710 121.133 120.400 0.039 0.000 2.551 45 K HA 0.590 4.910 4.320 0.000 0.000 0.269 45 K C -1.875 174.717 176.600 -0.013 0.000 0.949 45 K CA -0.574 55.717 56.287 0.007 0.000 0.849 45 K CB 2.257 34.754 32.500 -0.005 0.000 1.411 45 K HN 0.502 nan 8.250 nan 0.000 0.432 46 V N 4.090 123.988 119.914 -0.026 0.000 2.385 46 V HA 0.118 4.238 4.120 0.000 0.000 0.269 46 V C 0.820 176.872 176.094 -0.070 0.000 1.043 46 V CA -0.327 61.941 62.300 -0.054 0.000 0.906 46 V CB 0.978 32.777 31.823 -0.040 0.000 0.995 46 V HN 0.652 nan 8.190 nan 0.000 0.467 47 V N 1.856 121.702 119.914 -0.113 0.000 3.578 47 V HA 0.841 4.961 4.120 0.000 0.000 0.290 47 V C 0.445 176.451 176.094 -0.147 0.000 1.376 47 V CA 0.474 62.706 62.300 -0.113 0.000 1.083 47 V CB -0.019 31.733 31.823 -0.117 0.000 0.911 47 V HN 0.928 nan 8.190 nan 0.000 0.433 48 A N 0.321 123.026 122.820 -0.192 0.000 2.599 48 A HA 0.782 5.102 4.320 0.000 0.000 0.294 48 A C -0.359 177.134 177.584 -0.151 0.000 1.055 48 A CA 0.210 52.133 52.037 -0.192 0.000 0.683 48 A CB 1.218 20.003 19.000 -0.358 0.000 1.278 48 A HN 0.991 nan 8.150 nan 0.000 0.412 49 T N -1.311 113.255 114.554 0.020 0.000 2.883 49 T HA 1.012 5.362 4.350 0.000 0.000 0.301 49 T C -0.322 174.549 174.700 0.286 0.000 1.158 49 T CA 0.021 62.210 62.100 0.148 0.000 1.007 49 T CB 1.592 70.516 68.868 0.093 0.000 1.186 49 T HN 2.505 nan 8.240 nan 0.000 0.499 50 A N 0.763 123.792 122.820 0.347 0.000 2.567 50 A HA 0.896 5.216 4.320 0.000 0.000 0.289 50 A C -1.451 176.204 177.584 0.118 0.000 1.177 50 A CA -0.846 51.322 52.037 0.217 0.000 0.694 50 A CB 1.582 20.700 19.000 0.195 0.000 1.292 50 A HN 1.144 nan 8.150 nan 0.000 0.425 51 V N 0.224 120.170 119.914 0.054 0.000 2.709 51 V HA 0.716 4.836 4.120 0.000 0.000 0.308 51 V C -0.563 175.525 176.094 -0.011 0.000 1.062 51 V CA -0.287 62.026 62.300 0.023 0.000 0.901 51 V CB 1.575 33.413 31.823 0.026 0.000 1.003 51 V HN 1.494 nan 8.190 nan 0.000 0.425 52 V N 2.433 122.332 119.914 -0.025 0.000 3.114 52 V HA 0.815 4.935 4.120 0.000 0.000 0.308 52 V C -2.872 173.206 176.094 -0.026 0.000 1.168 52 V CA -2.385 59.891 62.300 -0.039 0.000 1.015 52 V CB 2.325 34.106 31.823 -0.071 0.000 1.050 52 V HN 0.657 nan 8.190 nan 0.000 0.433 53 P HA 0.273 nan 4.420 nan 0.000 0.277 53 P C -0.787 176.500 177.300 -0.021 0.000 1.271 53 P CA -0.184 62.905 63.100 -0.018 0.000 0.795 53 P CB 0.456 32.146 31.700 -0.017 0.000 1.101 54 D N 1.200 121.591 120.400 -0.015 0.000 2.545 54 D HA 0.111 4.751 4.640 0.000 0.000 0.227 54 D C -0.124 176.165 176.300 -0.018 0.000 1.150 54 D CA 0.840 54.831 54.000 -0.014 0.000 1.046 54 D CB -0.173 40.623 40.800 -0.007 0.000 1.098 54 D HN 0.360 nan 8.370 nan 0.000 0.502 55 E N 0.008 120.193 120.200 -0.025 0.000 2.291 55 E HA 0.075 4.425 4.350 0.000 0.000 0.276 55 E C 1.293 177.873 176.600 -0.033 0.000 0.896 55 E CA -0.539 55.845 56.400 -0.026 0.000 0.774 55 E CB 2.271 31.955 29.700 -0.026 0.000 1.227 55 E HN -0.001 nan 8.360 nan 0.000 0.413 56 V N 0.359 120.255 119.914 -0.030 0.000 2.332 56 V HA -0.238 3.882 4.120 0.000 0.000 0.248 56 V C 1.565 177.634 176.094 -0.041 0.000 1.055 56 V CA 1.386 63.666 62.300 -0.034 0.000 1.038 56 V CB -0.317 31.489 31.823 -0.029 0.000 0.651 56 V HN 0.583 nan 8.190 nan 0.000 0.450 57 E N 0.425 120.602 120.200 -0.038 0.000 2.106 57 E HA -0.126 4.224 4.350 0.000 0.000 0.192 57 E C 2.421 178.987 176.600 -0.056 0.000 0.984 57 E CA 0.956 57.331 56.400 -0.042 0.000 0.806 57 E CB -0.397 29.282 29.700 -0.035 0.000 0.750 57 E HN 0.526 nan 8.360 nan 0.000 0.458 58 R N 0.479 120.945 120.500 -0.057 0.000 2.115 58 R HA 0.002 4.342 4.340 0.000 0.000 0.230 58 R C 2.408 178.648 176.300 -0.101 0.000 1.111 58 R CA 0.622 56.678 56.100 -0.074 0.000 0.976 58 R CB -0.544 29.718 30.300 -0.062 0.000 0.870 58 R HN 0.303 nan 8.270 nan 0.000 0.445 59 I N 0.418 120.935 120.570 -0.088 0.000 2.333 59 I HA -0.179 3.991 4.170 0.000 0.000 0.246 59 I C 2.196 178.243 176.117 -0.116 0.000 1.106 59 I CA 0.912 62.148 61.300 -0.107 0.000 1.411 59 I CB -0.270 37.685 38.000 -0.075 0.000 1.082 59 I HN 0.053 nan 8.210 nan 0.000 0.420 60 K N 0.942 121.292 120.400 -0.084 0.000 2.032 60 K HA -0.212 4.108 4.320 0.000 0.000 0.209 60 K C 1.708 178.250 176.600 -0.097 0.000 1.048 60 K CA 1.842 58.085 56.287 -0.073 0.000 0.927 60 K CB -0.258 32.211 32.500 -0.051 0.000 0.712 60 K HN 0.241 nan 8.250 nan 0.000 0.441 61 D N 0.822 121.159 120.400 -0.106 0.000 2.104 61 D HA -0.165 4.475 4.640 0.000 0.000 0.194 61 D C 1.846 178.036 176.300 -0.183 0.000 0.994 61 D CA 0.979 54.909 54.000 -0.115 0.000 0.830 61 D CB -0.125 40.611 40.800 -0.107 0.000 0.959 61 D HN 0.070 nan 8.370 nan 0.000 0.452 62 I N 0.569 120.967 120.570 -0.286 0.000 2.202 62 I HA -0.161 4.009 4.170 0.000 0.000 0.242 62 I C 2.512 178.355 176.117 -0.458 0.000 1.091 62 I CA 0.711 61.684 61.300 -0.544 0.000 1.368 62 I CB -1.109 36.413 38.000 -0.797 0.000 1.058 62 I HN 0.075 nan 8.210 nan 0.000 0.410 63 L N -0.111 120.955 121.223 -0.261 0.000 2.079 63 L HA -0.258 4.082 4.340 0.000 0.000 0.210 63 L C 2.622 179.479 176.870 -0.021 0.000 1.081 63 L CA 1.343 56.128 54.840 -0.091 0.000 0.752 63 L CB -0.679 41.352 42.059 -0.046 0.000 0.896 63 L HN 0.303 nan 8.230 nan 0.000 0.433 64 Q N 0.162 119.932 119.800 -0.050 0.000 1.967 64 Q HA -0.268 4.072 4.340 0.000 0.000 0.202 64 Q C 2.289 178.301 176.000 0.020 0.000 0.985 64 Q CA 2.014 57.810 55.803 -0.011 0.000 0.839 64 Q CB -0.150 28.574 28.738 -0.024 0.000 0.906 64 Q HN 0.313 nan 8.270 nan 0.000 0.423 65 K N -0.305 120.085 120.400 -0.015 0.000 2.044 65 K HA -0.206 4.114 4.320 0.000 0.000 0.210 65 K C 1.680 178.399 176.600 0.198 0.000 1.049 65 K CA 1.645 57.961 56.287 0.047 0.000 0.927 65 K CB -0.118 32.377 32.500 -0.009 0.000 0.713 65 K HN 0.259 nan 8.250 nan 0.000 0.443 66 W N 0.854 122.157 121.300 0.005 0.000 2.519 66 W HA 0.069 4.729 4.660 0.000 0.000 0.266 66 W C 2.281 178.804 176.519 0.007 0.000 1.253 66 W CA 0.373 57.722 57.345 0.007 0.000 1.274 66 W CB -0.631 28.833 29.460 0.007 0.000 1.114 66 W HN 0.132 nan 8.180 nan 0.000 0.596 67 S N -0.192 115.650 115.700 0.237 0.000 2.371 67 S HA -0.102 4.368 4.470 0.000 0.000 0.221 67 S C 1.261 175.917 174.600 0.092 0.000 1.036 67 S CA 1.340 59.621 58.200 0.135 0.000 0.965 67 S CB -0.056 63.202 63.200 0.095 0.000 0.845 67 S HN 0.100 nan 8.310 nan 0.000 0.475 68 D N 0.440 120.889 120.400 0.082 0.000 2.277 68 D HA 0.108 4.748 4.640 0.000 0.000 0.209 68 D C 1.821 178.156 176.300 0.059 0.000 0.970 68 D CA 0.594 54.628 54.000 0.057 0.000 0.874 68 D CB -0.007 40.818 40.800 0.041 0.000 0.982 68 D HN 0.217 nan 8.370 nan 0.000 0.504 69 V N 0.962 120.923 119.914 0.078 0.000 2.690 69 V HA -0.022 4.098 4.120 0.000 0.000 0.240 69 V C 1.485 177.623 176.094 0.074 0.000 1.078 69 V CA 0.948 63.290 62.300 0.070 0.000 1.102 69 V CB 0.031 31.899 31.823 0.075 0.000 0.800 69 V HN -0.023 nan 8.190 nan 0.000 0.479 70 D N -0.489 119.974 120.400 0.104 0.000 2.347 70 D HA 0.073 4.713 4.640 0.000 0.000 0.213 70 D C 0.717 177.038 176.300 0.034 0.000 0.985 70 D CA 0.252 54.292 54.000 0.065 0.000 0.879 70 D CB 0.220 41.062 40.800 0.070 0.000 0.919 70 D HN 0.566 nan 8.370 nan 0.000 0.526 74 L N 1.845 123.056 121.223 -0.021 0.000 2.562 74 L HA 0.519 4.859 4.340 0.000 0.000 0.266 74 L C -2.057 174.813 176.870 0.001 0.000 0.949 74 L CA -0.385 54.441 54.840 -0.023 0.000 0.879 74 L CB 1.789 43.819 42.059 -0.049 0.000 1.278 74 L HN -0.078 nan 8.230 nan 0.000 0.404 75 I N 5.915 126.514 120.570 0.049 0.000 2.447 75 I HA 0.443 4.613 4.170 0.000 0.000 0.287 75 I C -0.888 175.292 176.117 0.104 0.000 1.023 75 I CA -0.553 60.815 61.300 0.113 0.000 1.083 75 I CB 1.867 40.000 38.000 0.222 0.000 1.245 75 I HN 0.443 nan 8.210 nan 0.000 0.434 76 L N 5.677 126.961 121.223 0.100 0.000 2.309 76 L HA 0.558 4.898 4.340 0.000 0.000 0.282 76 L C 0.341 177.276 176.870 0.109 0.000 1.036 76 L CA -0.548 54.341 54.840 0.081 0.000 0.806 76 L CB 1.914 44.007 42.059 0.056 0.000 1.220 76 L HN 0.595 nan 8.230 nan 0.000 0.429 77 T N 0.965 115.569 114.554 0.084 0.000 2.925 77 T HA 0.759 5.109 4.350 0.000 0.000 0.285 77 T C -0.531 174.202 174.700 0.056 0.000 1.021 77 T CA -0.788 61.356 62.100 0.074 0.000 1.042 77 T CB 1.547 70.444 68.868 0.048 0.000 1.037 77 T HN 0.364 nan 8.240 nan 0.000 0.481 78 L N 1.938 123.191 121.223 0.050 0.000 2.376 78 L HA 0.719 5.059 4.340 0.000 0.000 0.275 78 L C 0.642 177.531 176.870 0.032 0.000 0.987 78 L CA -0.579 54.285 54.840 0.040 0.000 0.828 78 L CB 1.389 43.473 42.059 0.041 0.000 1.249 78 L HN 1.335 nan 8.230 nan 0.000 0.409 79 G N 1.163 109.980 108.800 0.029 0.000 2.662 79 G HA2 0.294 4.254 3.960 0.000 0.000 0.686 79 G HA3 0.294 4.254 3.960 0.000 0.000 0.686 79 G C 0.376 175.290 174.900 0.023 0.000 1.271 79 G CA -0.234 44.881 45.100 0.025 0.000 0.816 79 G HN 1.379 nan 8.290 nan 0.000 0.608 80 G N -1.514 107.300 108.800 0.024 0.000 2.147 80 G HA2 0.095 4.055 3.960 0.000 0.000 0.244 80 G HA3 0.095 4.055 3.960 0.000 0.000 0.244 80 G C 1.098 176.015 174.900 0.028 0.000 1.005 80 G CA 1.692 46.805 45.100 0.021 0.000 0.713 80 G HN 2.599 nan 8.290 nan 0.000 0.515 81 T N -2.566 112.013 114.554 0.043 0.000 3.092 81 T HA 0.573 4.923 4.350 0.000 0.000 0.258 81 T C 1.430 176.193 174.700 0.105 0.000 1.031 81 T CA 1.005 63.140 62.100 0.058 0.000 0.925 81 T CB 1.138 70.041 68.868 0.058 0.000 1.036 81 T HN 1.180 nan 8.240 nan 0.000 0.544 82 G N 0.509 109.384 108.800 0.126 0.000 2.574 82 G HA2 0.502 4.462 3.960 0.000 0.000 0.248 82 G HA3 0.502 4.462 3.960 0.000 0.000 0.248 82 G C -0.212 174.894 174.900 0.344 0.000 1.422 82 G CA -0.752 44.491 45.100 0.239 0.000 1.051 82 G HN 0.152 nan 8.290 nan 0.000 0.560 83 F N 0.243 120.201 119.950 0.013 0.000 2.746 83 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 83 F C 1.938 177.743 175.800 0.008 0.000 1.113 83 F CA -0.388 57.619 58.000 0.012 0.000 1.367 83 F CB -0.348 38.663 39.000 0.018 0.000 1.111 83 F HN 0.047 nan 8.300 nan 0.000 0.590 84 T N 3.309 117.967 114.554 0.173 0.000 2.946 84 T HA -0.038 4.312 4.350 0.000 0.000 0.312 84 T C -1.214 173.513 174.700 0.044 0.000 1.066 84 T CA -0.578 61.574 62.100 0.087 0.000 1.138 84 T CB 0.746 69.654 68.868 0.067 0.000 1.014 84 T HN -0.046 nan 8.240 nan 0.000 0.544 85 P HA -0.052 nan 4.420 nan 0.000 0.219 85 P C 1.359 178.659 177.300 0.001 0.000 1.146 85 P CA 0.866 63.969 63.100 0.005 0.000 0.808 85 P CB 0.218 31.922 31.700 0.005 0.000 0.779 86 R N -0.673 119.831 120.500 0.008 0.000 2.297 86 R HA 0.070 4.410 4.340 0.000 0.000 0.197 86 R C -0.024 176.277 176.300 0.002 0.000 0.943 86 R CA 0.371 56.472 56.100 0.002 0.000 1.038 86 R CB -0.525 29.778 30.300 0.004 0.000 0.957 86 R HN 0.278 nan 8.270 nan 0.000 0.484 87 D N 1.518 121.923 120.400 0.009 0.000 2.346 87 D HA 0.016 4.656 4.640 0.000 0.000 0.260 87 D C 1.012 177.309 176.300 -0.005 0.000 1.252 87 D CA 0.316 54.323 54.000 0.012 0.000 0.895 87 D CB 1.307 42.127 40.800 0.034 0.000 1.097 87 D HN -0.027 nan 8.370 nan 0.000 0.489 88 V N 0.173 120.082 119.914 -0.009 0.000 3.329 88 V HA 0.086 4.206 4.120 0.000 0.000 0.317 88 V C 1.510 177.595 176.094 -0.016 0.000 1.495 88 V CA -0.331 61.958 62.300 -0.018 0.000 1.105 88 V CB 0.458 32.269 31.823 -0.020 0.000 0.985 88 V HN 0.240 nan 8.190 nan 0.000 0.475 89 T N 2.435 116.984 114.554 -0.009 0.000 2.708 89 T HA -0.014 4.336 4.350 0.000 0.000 0.266 89 T C -0.263 174.432 174.700 -0.008 0.000 1.037 89 T CA 2.748 64.843 62.100 -0.008 0.000 1.146 89 T CB -0.853 68.017 68.868 0.002 0.000 0.865 89 T HN 0.528 nan 8.240 nan 0.000 0.435 90 P HA -0.011 nan 4.420 nan 0.000 0.217 90 P C 1.219 178.511 177.300 -0.013 0.000 1.150 90 P CA 1.060 64.157 63.100 -0.005 0.000 0.832 90 P CB -0.017 31.679 31.700 -0.006 0.000 0.787 91 E N -0.220 119.968 120.200 -0.021 0.000 2.110 91 E HA -0.118 4.232 4.350 0.000 0.000 0.193 91 E C 2.131 178.719 176.600 -0.020 0.000 0.988 91 E CA 1.526 57.912 56.400 -0.023 0.000 0.804 91 E CB -1.181 28.502 29.700 -0.028 0.000 0.745 91 E HN 0.162 nan 8.360 nan 0.000 0.458 92 A N -0.030 122.777 122.820 -0.021 0.000 1.929 92 A HA -0.122 4.198 4.320 0.000 0.000 0.216 92 A C 2.311 179.883 177.584 -0.020 0.000 1.176 92 A CA 1.742 53.764 52.037 -0.024 0.000 0.628 92 A CB -0.769 18.212 19.000 -0.031 0.000 0.816 92 A HN 0.244 nan 8.150 nan 0.000 0.444 93 T N -0.083 114.463 114.554 -0.014 0.000 2.867 93 T HA -0.104 4.246 4.350 0.000 0.000 0.268 93 T C 1.885 176.583 174.700 -0.004 0.000 1.057 93 T CA 1.694 63.790 62.100 -0.007 0.000 1.136 93 T CB -0.149 68.720 68.868 0.002 0.000 0.874 93 T HN 0.512 nan 8.240 nan 0.000 0.466 94 K N 0.839 121.235 120.400 -0.006 0.000 2.148 94 K HA 0.014 4.334 4.320 0.000 0.000 0.204 94 K C 2.204 178.800 176.600 -0.007 0.000 1.050 94 K CA 0.937 57.221 56.287 -0.005 0.000 0.942 94 K CB 0.005 32.500 32.500 -0.008 0.000 0.724 94 K HN 0.201 nan 8.250 nan 0.000 0.446 95 K N 0.293 120.687 120.400 -0.010 0.000 2.442 95 K HA -0.073 4.247 4.320 0.000 0.000 0.198 95 K C 1.588 178.182 176.600 -0.009 0.000 1.042 95 K CA 1.046 57.327 56.287 -0.011 0.000 0.958 95 K CB 0.367 32.858 32.500 -0.015 0.000 0.766 95 K HN 0.133 nan 8.250 nan 0.000 0.474 96 V N -1.734 118.176 119.914 -0.007 0.000 3.604 96 V HA 0.221 4.341 4.120 0.000 0.000 0.277 96 V C 0.655 176.751 176.094 0.003 0.000 1.399 96 V CA -0.568 61.729 62.300 -0.004 0.000 1.034 96 V CB -0.421 31.398 31.823 -0.007 0.000 0.824 96 V HN 0.118 nan 8.190 nan 0.000 0.439 97 I N -0.845 119.727 120.570 0.004 0.000 2.945 97 I HA 0.496 4.666 4.170 0.000 0.000 0.292 97 I C 0.920 177.040 176.117 0.004 0.000 1.093 97 I CA -0.045 61.260 61.300 0.007 0.000 1.336 97 I CB 1.186 39.191 38.000 0.008 0.000 1.435 97 I HN 0.033 nan 8.210 nan 0.000 0.593 98 E N 1.911 122.114 120.200 0.005 0.000 2.364 98 E HA 0.239 4.589 4.350 0.000 0.000 0.203 98 E C -0.323 176.278 176.600 0.002 0.000 0.888 98 E CA -0.009 56.393 56.400 0.003 0.000 0.989 98 E CB 0.595 30.297 29.700 0.004 0.000 0.985 98 E HN 0.574 nan 8.360 nan 0.000 0.499 99 R N 1.393 121.894 120.500 0.001 0.000 2.513 99 R HA 0.336 4.676 4.340 0.000 0.000 0.301 99 R C -0.817 175.484 176.300 0.001 0.000 0.968 99 R CA -0.369 55.730 56.100 -0.000 0.000 0.872 99 R CB 2.141 32.439 30.300 -0.004 0.000 1.177 99 R HN 0.004 nan 8.270 nan 0.000 0.444 100 E N 1.106 121.307 120.200 0.003 0.000 2.349 100 E HA 0.130 4.480 4.350 0.000 0.000 0.262 100 E C -0.057 176.546 176.600 0.006 0.000 1.088 100 E CA -0.159 56.245 56.400 0.007 0.000 0.899 100 E CB 1.095 30.801 29.700 0.010 0.000 1.044 100 E HN 0.546 nan 8.360 nan 0.000 0.420 101 T N -1.080 113.480 114.554 0.011 0.000 3.410 101 T HA 0.247 4.597 4.350 0.000 0.000 0.328 101 T C -2.374 172.344 174.700 0.029 0.000 1.567 101 T CA -1.718 60.389 62.100 0.012 0.000 1.626 101 T CB 0.690 69.561 68.868 0.005 0.000 0.939 101 T HN 0.129 nan 8.240 nan 0.000 0.656 102 P HA 0.040 nan 4.420 nan 0.000 0.225 102 P C 1.912 179.270 177.300 0.095 0.000 1.148 102 P CA 0.758 63.897 63.100 0.065 0.000 0.779 102 P CB -0.248 31.489 31.700 0.062 0.000 0.780 103 G N 0.565 109.398 108.800 0.055 0.000 2.418 103 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 103 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 103 G C 1.500 176.467 174.900 0.111 0.000 1.158 103 G CA 0.487 45.620 45.100 0.056 0.000 0.771 103 G HN 0.246 nan 8.290 nan 0.000 0.545 104 L N -0.092 121.176 121.223 0.075 0.000 2.131 104 L HA -0.005 4.335 4.340 0.000 0.000 0.210 104 L C 2.847 179.775 176.870 0.096 0.000 1.092 104 L CA 0.504 55.388 54.840 0.074 0.000 0.759 104 L CB -0.432 41.652 42.059 0.042 0.000 0.903 104 L HN 0.202 nan 8.230 nan 0.000 0.435 105 L N -1.479 119.806 121.223 0.103 0.000 2.072 105 L HA -0.179 4.161 4.340 0.000 0.000 0.205 105 L C 2.557 179.485 176.870 0.098 0.000 1.079 105 L CA 1.051 55.938 54.840 0.080 0.000 0.752 105 L CB -0.581 41.516 42.059 0.064 0.000 0.906 105 L HN 0.104 nan 8.230 nan 0.000 0.436 106 F N 0.743 120.699 119.950 0.010 0.000 2.091 106 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 106 F C 1.527 177.333 175.800 0.010 0.000 1.103 106 F CA 0.897 58.903 58.000 0.010 0.000 1.228 106 F CB -0.013 38.991 39.000 0.007 0.000 0.984 106 F HN -0.290 nan 8.300 nan 0.000 0.477 111 E N 1.035 121.222 120.200 -0.022 0.000 2.051 111 E HA -0.137 4.213 4.350 0.000 0.000 0.192 111 E C 1.874 178.468 176.600 -0.011 0.000 0.991 111 E CA 2.015 58.413 56.400 -0.003 0.000 0.799 111 E CB -0.257 29.451 29.700 0.013 0.000 0.748 111 E HN 0.504 nan 8.360 nan 0.000 0.449 112 S N 0.974 116.665 115.700 -0.015 0.000 2.423 112 S HA -0.059 4.411 4.470 0.000 0.000 0.231 112 S C 2.195 176.785 174.600 -0.016 0.000 1.014 112 S CA 0.566 58.761 58.200 -0.008 0.000 0.965 112 S CB -0.550 62.650 63.200 -0.000 0.000 0.785 112 S HN 0.147 nan 8.310 nan 0.000 0.495 113 L N 0.727 121.927 121.223 -0.039 0.000 2.265 113 L HA -0.003 4.337 4.340 0.000 0.000 0.215 113 L C 2.444 179.292 176.870 -0.036 0.000 1.117 113 L CA 1.100 55.910 54.840 -0.051 0.000 0.782 113 L CB -0.355 41.659 42.059 -0.076 0.000 0.914 113 L HN 0.319 nan 8.230 nan 0.000 0.441 114 K N -0.277 120.109 120.400 -0.023 0.000 2.432 114 K HA 0.017 4.337 4.320 0.000 0.000 0.196 114 K C 1.777 178.374 176.600 -0.005 0.000 1.038 114 K CA 0.742 57.020 56.287 -0.014 0.000 0.986 114 K CB 0.222 32.718 32.500 -0.006 0.000 0.782 114 K HN 0.333 nan 8.250 nan 0.000 0.485 115 I N -0.619 119.953 120.570 0.002 0.000 3.265 115 I HA -0.028 4.142 4.170 0.000 0.000 0.282 115 I C 0.678 176.811 176.117 0.027 0.000 1.207 115 I CA 0.362 61.671 61.300 0.015 0.000 1.449 115 I CB 0.923 38.934 38.000 0.019 0.000 1.121 115 I HN -0.027 nan 8.210 nan 0.000 0.442 116 T N -0.842 113.724 114.554 0.021 0.000 3.003 116 T HA 0.197 4.547 4.350 0.000 0.000 0.354 116 T C -2.440 172.236 174.700 -0.039 0.000 1.651 116 T CA -0.874 61.247 62.100 0.036 0.000 1.103 116 T CB 1.562 70.525 68.868 0.158 0.000 1.450 116 T HN -0.300 nan 8.240 nan 0.000 0.484 117 P HA 0.128 nan 4.420 nan 0.000 0.223 117 P C 1.245 178.334 177.300 -0.352 0.000 1.151 117 P CA 0.831 63.744 63.100 -0.311 0.000 0.787 117 P CB -0.179 31.221 31.700 -0.499 0.000 0.788 118 F N 0.008 119.920 119.950 -0.063 0.000 2.722 118 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 118 F C 1.802 177.554 175.800 -0.080 0.000 1.175 118 F CA -0.024 57.926 58.000 -0.083 0.000 1.462 118 F CB -1.041 37.916 39.000 -0.073 0.000 1.111 118 F HN -0.096 nan 8.300 nan 0.000 0.592 122 S N 0.979 116.751 115.700 0.121 0.000 2.601 122 S HA 0.457 4.927 4.470 0.000 0.000 0.271 122 S C 0.706 175.397 174.600 0.153 0.000 1.305 122 S CA -0.144 58.131 58.200 0.125 0.000 1.022 122 S CB 1.133 64.374 63.200 0.067 0.000 0.940 122 S HN 0.368 nan 8.310 nan 0.000 0.525 123 R N 1.879 122.450 120.500 0.117 0.000 2.629 123 R HA 0.240 4.580 4.340 0.000 0.000 0.408 123 R C -0.120 176.204 176.300 0.039 0.000 1.057 123 R CA -0.282 55.860 56.100 0.070 0.000 1.119 123 R CB 0.509 30.821 30.300 0.020 0.000 1.403 123 R HN 0.534 nan 8.270 nan 0.000 0.576 124 S N 1.631 117.358 115.700 0.045 0.000 2.599 124 S HA 0.127 4.597 4.470 0.000 0.000 0.303 124 S C 0.265 174.880 174.600 0.026 0.000 1.267 124 S CA 0.109 58.329 58.200 0.034 0.000 1.055 124 S CB 0.563 63.784 63.200 0.034 0.000 0.790 124 S HN 0.447 nan 8.310 nan 0.000 0.500 125 A N 2.301 125.134 122.820 0.022 0.000 2.346 125 A HA 0.983 5.303 4.320 0.000 0.000 0.313 125 A C -0.277 177.321 177.584 0.022 0.000 1.140 125 A CA -0.201 51.848 52.037 0.019 0.000 0.826 125 A CB 1.545 20.552 19.000 0.012 0.000 1.332 125 A HN 1.332 nan 8.150 nan 0.000 0.457 126 A N -1.171 121.662 122.820 0.021 0.000 2.597 126 A HA 0.894 5.214 4.320 0.000 0.000 0.292 126 A C -0.228 177.366 177.584 0.017 0.000 1.057 126 A CA 0.201 52.251 52.037 0.021 0.000 0.674 126 A CB 0.690 19.704 19.000 0.024 0.000 1.278 126 A HN 2.746 nan 8.150 nan 0.000 0.416 127 G N -0.829 107.979 108.800 0.014 0.000 2.327 127 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 127 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 127 G C -1.774 173.130 174.900 0.007 0.000 1.290 127 G CA -0.275 44.830 45.100 0.009 0.000 0.857 127 G HN 1.035 nan 8.290 nan 0.000 0.520 128 I N 0.386 120.958 120.570 0.003 0.000 2.493 128 I HA 0.670 4.840 4.170 0.000 0.000 0.298 128 I C 0.218 176.340 176.117 0.008 0.000 0.998 128 I CA -0.814 60.488 61.300 0.003 0.000 1.137 128 I CB 2.183 40.180 38.000 -0.005 0.000 1.310 128 I HN 0.545 nan 8.210 nan 0.000 0.445 129 R N 3.773 124.282 120.500 0.015 0.000 2.561 129 R HA 0.580 4.920 4.340 0.000 0.000 0.297 129 R C 0.578 176.891 176.300 0.021 0.000 0.969 129 R CA 0.286 56.397 56.100 0.018 0.000 0.879 129 R CB 1.668 31.983 30.300 0.025 0.000 1.178 129 R HN 0.848 nan 8.270 nan 0.000 0.445 130 G N 2.384 111.195 108.800 0.017 0.000 2.692 130 G HA2 -0.420 3.540 3.960 0.000 0.000 0.339 130 G HA3 -0.420 3.540 3.960 0.000 0.000 0.339 130 G C 0.131 175.040 174.900 0.014 0.000 1.226 130 G CA 0.890 46.000 45.100 0.018 0.000 0.979 130 G HN 0.806 nan 8.290 nan 0.000 0.549 131 S N -0.261 115.450 115.700 0.019 0.000 2.711 131 S HA 0.555 5.025 4.470 0.000 0.000 0.247 131 S C -0.064 174.545 174.600 0.014 0.000 1.079 131 S CA 0.560 58.768 58.200 0.013 0.000 1.050 131 S CB 1.032 64.242 63.200 0.017 0.000 0.885 131 S HN 0.744 nan 8.310 nan 0.000 0.498 132 T N 3.059 117.625 114.554 0.020 0.000 2.771 132 T HA 0.492 4.842 4.350 0.000 0.000 0.281 132 T C -0.570 174.138 174.700 0.013 0.000 0.982 132 T CA -0.458 61.656 62.100 0.024 0.000 0.978 132 T CB 1.287 70.186 68.868 0.052 0.000 0.930 132 T HN 0.309 nan 8.240 nan 0.000 0.447 133 L N 5.564 126.784 121.223 -0.005 0.000 2.290 133 L HA 0.548 4.888 4.340 0.000 0.000 0.284 133 L C -0.882 175.996 176.870 0.015 0.000 1.078 133 L CA -0.026 54.808 54.840 -0.009 0.000 0.815 133 L CB -0.001 42.034 42.059 -0.040 0.000 1.162 133 L HN 0.586 nan 8.230 nan 0.000 0.435 134 I N 6.847 127.432 120.570 0.023 0.000 2.436 134 I HA 0.403 4.574 4.170 0.000 0.000 0.289 134 I C -0.671 175.465 176.117 0.031 0.000 1.010 134 I CA -0.481 60.843 61.300 0.040 0.000 1.098 134 I CB 1.557 39.584 38.000 0.045 0.000 1.266 134 I HN 0.501 nan 8.210 nan 0.000 0.434 135 I N 5.573 126.165 120.570 0.036 0.000 2.447 135 I HA 0.354 4.524 4.170 0.000 0.000 0.287 135 I C -0.308 175.831 176.117 0.037 0.000 1.023 135 I CA -0.762 60.556 61.300 0.031 0.000 1.083 135 I CB 1.662 39.677 38.000 0.026 0.000 1.245 135 I HN 0.511 nan 8.210 nan 0.000 0.434 139 G N 0.760 109.575 108.800 0.025 0.000 2.469 139 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 139 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 139 G C 0.391 175.301 174.900 0.016 0.000 1.136 139 G CA 0.331 45.443 45.100 0.020 0.000 0.759 139 G HN 0.701 nan 8.290 nan 0.000 0.562 140 N N 1.350 120.057 118.700 0.012 0.000 2.356 140 N HA 0.043 4.783 4.740 0.000 0.000 0.252 140 N C -1.774 173.743 175.510 0.011 0.000 1.241 140 N CA -0.691 52.363 53.050 0.008 0.000 0.861 140 N CB 0.893 39.383 38.487 0.005 0.000 1.075 140 N HN 0.024 nan 8.380 nan 0.000 0.461 141 P HA -0.069 nan 4.420 nan 0.000 0.218 141 P C 0.664 177.970 177.300 0.010 0.000 1.149 141 P CA 1.184 64.290 63.100 0.010 0.000 0.817 141 P CB 0.338 32.043 31.700 0.007 0.000 0.785 142 N N -0.687 118.019 118.700 0.009 0.000 2.416 142 N HA 0.016 4.756 4.740 0.000 0.000 0.177 142 N C 1.680 177.197 175.510 0.013 0.000 1.036 142 N CA 0.916 53.972 53.050 0.010 0.000 0.901 142 N CB -0.595 37.896 38.487 0.008 0.000 0.976 142 N HN 0.041 nan 8.380 nan 0.000 0.444 143 A N 1.214 124.042 122.820 0.014 0.000 1.892 143 A HA -0.156 4.164 4.320 0.000 0.000 0.218 143 A C 2.361 179.957 177.584 0.018 0.000 1.188 143 A CA 1.818 53.865 52.037 0.017 0.000 0.631 143 A CB -0.900 18.111 19.000 0.019 0.000 0.822 143 A HN 0.112 nan 8.150 nan 0.000 0.447 144 V N -0.392 119.533 119.914 0.019 0.000 2.490 144 V HA -0.200 3.920 4.120 0.000 0.000 0.250 144 V C 2.899 179.004 176.094 0.018 0.000 1.061 144 V CA 1.805 64.117 62.300 0.020 0.000 1.064 144 V CB -1.543 30.293 31.823 0.021 0.000 0.670 144 V HN 0.624 nan 8.190 nan 0.000 0.461 145 A N 0.400 123.230 122.820 0.016 0.000 1.873 145 A HA -0.202 4.118 4.320 0.000 0.000 0.215 145 A C 2.221 179.814 177.584 0.015 0.000 1.186 145 A CA 1.796 53.842 52.037 0.015 0.000 0.616 145 A CB -0.406 18.602 19.000 0.013 0.000 0.823 145 A HN 0.609 nan 8.150 nan 0.000 0.442 146 E N -0.807 119.403 120.200 0.016 0.000 2.072 146 E HA -0.044 4.306 4.350 0.000 0.000 0.190 146 E C 0.925 177.535 176.600 0.018 0.000 0.982 146 E CA 0.432 56.841 56.400 0.016 0.000 0.803 146 E CB -0.338 29.371 29.700 0.015 0.000 0.755 146 E HN 0.580 nan 8.360 nan 0.000 0.453 150 A N 1.354 124.189 122.820 0.024 0.000 1.930 150 A HA 0.052 4.372 4.320 0.000 0.000 0.217 150 A C 1.932 179.536 177.584 0.034 0.000 1.175 150 A CA 1.010 53.065 52.037 0.030 0.000 0.627 150 A CB -0.303 18.716 19.000 0.031 0.000 0.815 150 A HN 0.286 nan 8.150 nan 0.000 0.443 151 L N -1.371 119.870 121.223 0.029 0.000 2.416 151 L HA 0.067 4.407 4.340 0.000 0.000 0.216 151 L C 2.151 179.035 176.870 0.024 0.000 1.098 151 L CA 0.001 54.858 54.840 0.028 0.000 0.840 151 L CB -0.188 41.884 42.059 0.022 0.000 0.981 151 L HN 0.280 nan 8.230 nan 0.000 0.462 152 L N 1.161 122.398 121.223 0.022 0.000 2.187 152 L HA -0.107 4.233 4.340 0.000 0.000 0.213 152 L C -0.390 176.496 176.870 0.026 0.000 1.100 152 L CA 1.925 56.778 54.840 0.022 0.000 0.765 152 L CB -1.397 40.675 42.059 0.022 0.000 0.904 152 L HN 0.121 nan 8.230 nan 0.000 0.437 153 P HA -0.071 nan 4.420 nan 0.000 0.225 153 P C 0.711 178.033 177.300 0.037 0.000 1.148 153 P CA 1.502 64.618 63.100 0.028 0.000 0.779 153 P CB 0.109 31.825 31.700 0.026 0.000 0.780 154 A N -2.372 120.471 122.820 0.040 0.000 2.377 154 A HA 0.161 4.481 4.320 0.000 0.000 0.209 154 A C 1.497 179.108 177.584 0.045 0.000 1.359 154 A CA -0.097 51.974 52.037 0.057 0.000 1.026 154 A CB -0.853 18.178 19.000 0.051 0.000 1.224 154 A HN 0.037 nan 8.150 nan 0.000 0.528 155 L N 0.915 122.148 121.223 0.017 0.000 2.187 155 L HA -0.095 4.245 4.340 0.000 0.000 0.213 155 L C 2.125 178.968 176.870 -0.046 0.000 1.100 155 L CA 2.405 57.232 54.840 -0.021 0.000 0.765 155 L CB -0.421 41.625 42.059 -0.023 0.000 0.904 155 L HN 0.524 nan 8.230 nan 0.000 0.437 156 K N -1.811 118.594 120.400 0.009 0.000 2.007 156 K HA -0.253 4.067 4.320 0.000 0.000 0.206 156 K C 2.295 178.948 176.600 0.088 0.000 1.047 156 K CA 1.381 57.691 56.287 0.039 0.000 0.937 156 K CB -0.300 32.252 32.500 0.087 0.000 0.718 156 K HN 0.350 nan 8.250 nan 0.000 0.438 157 H N 0.455 119.523 119.070 -0.004 0.000 2.387 157 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 157 H C 1.657 176.972 175.328 -0.023 0.000 1.090 157 H CA 1.716 57.764 56.048 0.001 0.000 1.332 157 H CB -0.358 29.406 29.762 0.003 0.000 1.386 157 H HN 0.391 nan 8.280 nan 0.000 0.516 158 A N 0.336 123.115 122.820 -0.068 0.000 1.883 158 A HA -0.149 4.171 4.320 0.000 0.000 0.217 158 A C 2.594 180.081 177.584 -0.161 0.000 1.186 158 A CA 1.812 53.768 52.037 -0.135 0.000 0.624 158 A CB -0.941 18.006 19.000 -0.089 0.000 0.822 158 A HN 0.454 nan 8.150 nan 0.000 0.444 159 L N -1.073 120.024 121.223 -0.210 0.000 2.156 159 L HA -0.097 4.243 4.340 0.000 0.000 0.208 159 L C 2.551 179.318 176.870 -0.171 0.000 1.095 159 L CA 1.540 56.181 54.840 -0.332 0.000 0.770 159 L CB -0.339 41.204 42.059 -0.860 0.000 0.914 159 L HN 0.405 nan 8.230 nan 0.000 0.439 160 K N 0.225 120.594 120.400 -0.052 0.000 2.026 160 K HA -0.209 4.111 4.320 0.000 0.000 0.208 160 K C 2.134 178.736 176.600 0.004 0.000 1.048 160 K CA 1.442 57.782 56.287 0.089 0.000 0.929 160 K CB 0.005 32.603 32.500 0.163 0.000 0.713 160 K HN 0.328 nan 8.250 nan 0.000 0.439 161 Q N 0.281 120.016 119.800 -0.109 0.000 2.291 161 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 161 Q C 0.747 176.706 176.000 -0.069 0.000 0.976 161 Q CA 0.687 56.414 55.803 -0.128 0.000 0.875 161 Q CB -0.040 28.547 28.738 -0.252 0.000 0.927 161 Q HN 0.357 nan 8.270 nan 0.000 0.450 162 I N 0.000 120.534 120.570 -0.060 0.000 2.984 162 I HA 0.000 4.170 4.170 0.000 0.000 0.288 162 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 162 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494