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 1j3l_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEARTTDLSD LYPEGEALPX VFKSFGGRAR FAGRVRTLRV FEDNALVRKV DATA SEQUENCE LEEEGAGQVL FVDGGGSLRT ALLGGNLARR AWEKGWAGVV VHGAVRDTEE DATA SEQUENCE LREVPIGLLA LAATPKKSAK EGKGEVDVPL KVLGVEVLPG SFLLADEDGL DATA SEQUENCE LLLPEPPSGV RSGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.329 55.300 0.048 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 E N 0.604 120.831 120.200 0.045 0.000 0.730 2 E HA 0.650 5.002 4.350 0.003 0.000 0.129 2 E C -1.562 175.062 176.600 0.040 0.000 2.467 2 E CA 1.177 57.600 56.400 0.038 0.000 1.458 2 E CB -0.420 29.299 29.700 0.032 0.000 0.695 2 E HN 2.153 nan 8.360 nan 0.000 0.885 3 A N 1.226 124.069 122.820 0.038 0.000 1.478 3 A HA -0.120 4.202 4.320 0.003 0.000 0.209 3 A C -0.625 176.977 177.584 0.030 0.000 1.187 3 A CA 1.438 53.500 52.037 0.042 0.000 0.583 3 A CB -1.200 17.835 19.000 0.058 0.000 1.272 3 A HN 0.319 nan 8.150 nan 0.000 0.177 4 R N 2.392 122.908 120.500 0.026 0.000 2.428 4 R HA 0.521 4.863 4.340 0.003 0.000 0.294 4 R C 1.422 177.729 176.300 0.011 0.000 1.000 4 R CA -0.110 55.997 56.100 0.012 0.000 0.960 4 R CB 0.764 31.072 30.300 0.014 0.000 1.076 4 R HN 0.716 nan 8.270 nan 0.000 0.475 5 T N 0.404 114.950 114.554 -0.012 0.000 2.803 5 T HA -0.217 4.135 4.350 0.003 0.000 0.269 5 T C 1.825 176.531 174.700 0.010 0.000 1.052 5 T CA 2.166 64.255 62.100 -0.017 0.000 1.136 5 T CB -0.062 68.778 68.868 -0.047 0.000 0.864 5 T HN 0.675 nan 8.240 nan 0.000 0.467 6 T N 1.243 115.805 114.554 0.013 0.000 2.777 6 T HA -0.128 4.224 4.350 0.003 0.000 0.266 6 T C 1.672 176.394 174.700 0.037 0.000 1.040 6 T CA 1.298 63.413 62.100 0.024 0.000 1.141 6 T CB -0.458 68.421 68.868 0.019 0.000 0.868 6 T HN 0.296 nan 8.240 nan 0.000 0.444 7 D N 1.023 121.445 120.400 0.038 0.000 2.117 7 D HA -0.015 4.626 4.640 0.003 0.000 0.198 7 D C 2.003 178.349 176.300 0.077 0.000 0.982 7 D CA 0.960 54.989 54.000 0.049 0.000 0.828 7 D CB -0.219 40.607 40.800 0.044 0.000 0.967 7 D HN 0.419 nan 8.370 nan 0.000 0.464 8 L N 0.597 121.873 121.223 0.088 0.000 2.610 8 L HA -0.006 4.336 4.340 0.003 0.000 0.232 8 L C 2.371 179.356 176.870 0.192 0.000 1.149 8 L CA 0.091 55.022 54.840 0.152 0.000 0.872 8 L CB -0.137 41.979 42.059 0.095 0.000 0.992 8 L HN -0.059 nan 8.230 nan 0.000 0.447 9 S N 0.396 116.166 115.700 0.117 0.000 2.377 9 S HA -0.144 4.328 4.470 0.003 0.000 0.223 9 S C 1.391 176.060 174.600 0.114 0.000 1.030 9 S CA 1.246 59.512 58.200 0.111 0.000 0.970 9 S CB -0.005 63.235 63.200 0.066 0.000 0.830 9 S HN 0.440 nan 8.310 nan 0.000 0.473 10 D N 1.311 121.763 120.400 0.086 0.000 2.218 10 D HA -0.022 4.620 4.640 0.003 0.000 0.204 10 D C 1.679 178.005 176.300 0.044 0.000 0.976 10 D CA 0.818 54.851 54.000 0.056 0.000 0.853 10 D CB -0.129 40.695 40.800 0.040 0.000 0.939 10 D HN 0.380 nan 8.370 nan 0.000 0.481 11 L N -1.108 120.163 121.223 0.079 0.000 2.249 11 L HA 0.020 4.362 4.340 0.003 0.000 0.207 11 L C 0.158 176.914 176.870 -0.190 0.000 1.090 11 L CA 0.515 55.331 54.840 -0.039 0.000 0.802 11 L CB 0.164 42.222 42.059 -0.002 0.000 0.947 11 L HN 0.033 nan 8.230 nan 0.000 0.453 12 Y N -0.769 119.542 120.300 0.018 0.000 2.836 12 Y HA 0.282 4.834 4.550 0.003 0.000 0.359 12 Y C -1.722 174.190 175.900 0.019 0.000 1.060 12 Y CA -2.472 55.640 58.100 0.020 0.000 1.161 12 Y CB 0.050 38.527 38.460 0.028 0.000 1.225 12 Y HN -0.052 nan 8.280 nan 0.000 0.621 13 P HA -0.197 nan 4.420 nan 0.000 0.221 13 P C 1.125 178.469 177.300 0.072 0.000 1.145 13 P CA 1.490 64.629 63.100 0.065 0.000 0.795 13 P CB 0.307 32.023 31.700 0.026 0.000 0.775 14 E N -0.444 119.810 120.200 0.089 0.000 2.347 14 E HA 0.010 4.362 4.350 0.003 0.000 0.196 14 E C 1.103 177.759 176.600 0.095 0.000 1.008 14 E CA 0.216 56.666 56.400 0.083 0.000 0.852 14 E CB -0.638 29.113 29.700 0.086 0.000 0.783 14 E HN 0.069 nan 8.360 nan 0.000 0.505 15 G N 1.464 110.342 108.800 0.129 0.000 2.390 15 G HA2 0.089 4.051 3.960 0.003 0.000 0.270 15 G HA3 0.089 4.051 3.960 0.003 0.000 0.270 15 G C -0.339 174.598 174.900 0.062 0.000 1.211 15 G CA -0.538 44.619 45.100 0.095 0.000 0.842 15 G HN 0.006 nan 8.290 nan 0.000 0.519 16 E N 0.001 120.224 120.200 0.039 0.000 2.343 16 E HA 0.496 4.848 4.350 0.003 0.000 0.269 16 E C 0.216 176.834 176.600 0.030 0.000 1.047 16 E CA -0.061 56.356 56.400 0.029 0.000 0.874 16 E CB 1.953 31.662 29.700 0.014 0.000 1.033 16 E HN 0.557 nan 8.360 nan 0.000 0.409 17 A N 2.665 125.507 122.820 0.037 0.000 2.483 17 A HA 0.837 5.159 4.320 0.003 0.000 0.286 17 A C -1.157 176.468 177.584 0.068 0.000 1.207 17 A CA -0.653 51.411 52.037 0.044 0.000 0.764 17 A CB 1.358 20.383 19.000 0.042 0.000 1.341 17 A HN 0.478 nan 8.150 nan 0.000 0.428 18 L N 1.058 122.334 121.223 0.088 0.000 2.482 18 L HA 0.441 4.783 4.340 0.003 0.000 0.263 18 L C -2.377 174.575 176.870 0.137 0.000 0.957 18 L CA -1.677 53.250 54.840 0.145 0.000 0.836 18 L CB 2.777 44.973 42.059 0.228 0.000 1.324 18 L HN 0.641 nan 8.230 nan 0.000 0.406 22 F N 1.614 121.569 119.950 0.008 0.000 2.450 22 F HA 0.907 5.435 4.527 0.002 0.000 0.328 22 F C 0.375 176.172 175.800 -0.006 0.000 1.068 22 F CA -0.921 57.085 58.000 0.009 0.000 1.007 22 F CB 1.164 40.178 39.000 0.024 0.000 1.251 22 F HN -0.100 nan 8.300 nan 0.000 0.492 23 K N 0.408 120.915 120.400 0.178 0.000 2.182 23 K HA 0.364 4.686 4.320 0.003 0.000 0.262 23 K C -0.587 175.967 176.600 -0.076 0.000 0.957 23 K CA -0.470 55.785 56.287 -0.053 0.000 0.842 23 K CB 1.647 33.990 32.500 -0.262 0.000 1.099 23 K HN 0.486 nan 8.250 nan 0.000 0.438 24 S N 4.132 119.755 115.700 -0.130 0.000 2.422 24 S HA 0.278 4.750 4.470 0.003 0.000 0.283 24 S C 0.179 174.661 174.600 -0.196 0.000 1.163 24 S CA -0.303 57.863 58.200 -0.056 0.000 1.054 24 S CB -0.223 62.971 63.200 -0.010 0.000 0.967 24 S HN 0.549 nan 8.310 nan 0.000 0.499 25 F N 3.055 122.993 119.950 -0.021 0.000 2.622 25 F HA 0.321 4.850 4.527 0.003 0.000 0.288 25 F C 1.871 177.632 175.800 -0.065 0.000 1.120 25 F CA 0.194 58.169 58.000 -0.042 0.000 1.423 25 F CB -0.385 38.586 39.000 -0.049 0.000 1.127 25 F HN 0.653 nan 8.300 nan 0.000 0.588 26 G N -0.593 108.257 108.800 0.083 0.000 2.621 26 G HA2 0.338 4.300 3.960 0.003 0.000 0.271 26 G HA3 0.338 4.300 3.960 0.003 0.000 0.271 26 G C 1.218 176.098 174.900 -0.033 0.000 1.236 26 G CA -0.027 45.062 45.100 -0.018 0.000 0.958 26 G HN 0.280 nan 8.290 nan 0.000 0.512 27 G N -1.277 107.485 108.800 -0.062 0.000 2.679 27 G HA2 0.097 4.059 3.960 0.003 0.000 0.212 27 G HA3 0.097 4.059 3.960 0.003 0.000 0.212 27 G C 0.835 175.714 174.900 -0.035 0.000 1.137 27 G CA 0.020 45.084 45.100 -0.059 0.000 0.787 27 G HN 0.451 nan 8.290 nan 0.000 0.534 28 R N -0.961 119.522 120.500 -0.029 0.000 2.575 28 R HA 0.532 4.874 4.340 0.003 0.000 0.293 28 R C 0.427 176.786 176.300 0.100 0.000 0.983 28 R CA -0.179 55.940 56.100 0.032 0.000 0.887 28 R CB 2.000 32.330 30.300 0.050 0.000 1.184 28 R HN 0.022 nan 8.270 nan 0.000 0.445 29 A N 3.091 125.996 122.820 0.141 0.000 1.997 29 A HA 0.118 4.440 4.320 0.003 0.000 0.212 29 A C 0.559 178.304 177.584 0.269 0.000 1.178 29 A CA 0.535 52.684 52.037 0.187 0.000 0.698 29 A CB 0.259 19.311 19.000 0.086 0.000 0.842 29 A HN 0.494 nan 8.150 nan 0.000 0.458 30 R N -0.115 120.509 120.500 0.207 0.000 2.255 30 R HA 0.553 4.895 4.340 0.003 0.000 0.326 30 R C -1.225 175.223 176.300 0.247 0.000 0.986 30 R CA -0.211 55.958 56.100 0.115 0.000 0.847 30 R CB 0.662 30.995 30.300 0.055 0.000 1.111 30 R HN 0.483 nan 8.270 nan 0.000 0.452 31 F N -0.285 119.653 119.950 -0.020 0.000 2.741 31 F HA 0.860 5.390 4.527 0.005 0.000 0.313 31 F C -1.480 174.274 175.800 -0.076 0.000 1.153 31 F CA -1.288 56.700 58.000 -0.020 0.000 0.931 31 F CB 1.198 40.191 39.000 -0.011 0.000 1.335 31 F HN 0.567 nan 8.300 nan 0.000 0.460 32 A N 0.184 123.033 122.820 0.048 0.000 2.564 32 A HA 0.972 5.294 4.320 0.003 0.000 0.291 32 A C -0.600 176.889 177.584 -0.159 0.000 1.102 32 A CA -0.399 51.478 52.037 -0.266 0.000 0.660 32 A CB 0.967 19.723 19.000 -0.407 0.000 1.283 32 A HN 2.725 nan 8.150 nan 0.000 0.430 33 G N -0.430 108.042 108.800 -0.546 0.000 2.352 33 G HA2 0.534 4.496 3.960 0.003 0.000 0.303 33 G HA3 0.534 4.496 3.960 0.003 0.000 0.303 33 G C -1.117 173.772 174.900 -0.018 0.000 1.593 33 G CA -0.953 44.123 45.100 -0.040 0.000 0.963 33 G HN 0.938 nan 8.290 nan 0.000 0.685 34 R N -1.065 119.592 120.500 0.261 0.000 2.644 34 R HA 0.307 4.649 4.340 0.003 0.000 0.265 34 R C 0.651 177.043 176.300 0.154 0.000 0.985 34 R CA 0.145 56.380 56.100 0.225 0.000 1.097 34 R CB 0.279 30.683 30.300 0.173 0.000 0.931 34 R HN 0.457 nan 8.270 nan 0.000 0.419 35 V N 4.543 124.542 119.914 0.141 0.000 2.407 35 V HA 0.372 4.494 4.120 0.003 0.000 0.278 35 V C 0.621 176.823 176.094 0.181 0.000 1.037 35 V CA -0.500 61.898 62.300 0.163 0.000 0.900 35 V CB 1.285 33.184 31.823 0.126 0.000 0.983 35 V HN 0.528 nan 8.190 nan 0.000 0.459 36 R N 2.274 122.923 120.500 0.249 0.000 2.732 36 R HA 0.745 5.087 4.340 0.003 0.000 0.278 36 R C -0.173 176.239 176.300 0.188 0.000 0.976 36 R CA -0.324 55.920 56.100 0.241 0.000 0.963 36 R CB 2.392 32.937 30.300 0.407 0.000 1.150 36 R HN 0.913 nan 8.270 nan 0.000 0.478 37 T N -1.166 113.470 114.554 0.137 0.000 2.916 37 T HA 0.744 5.096 4.350 0.003 0.000 0.292 37 T C -0.836 173.917 174.700 0.089 0.000 1.064 37 T CA -0.889 61.280 62.100 0.115 0.000 1.011 37 T CB 1.751 70.653 68.868 0.058 0.000 1.152 37 T HN 0.333 nan 8.240 nan 0.000 0.510 38 L N 0.234 121.511 121.223 0.089 0.000 2.787 38 L HA 0.581 4.923 4.340 0.003 0.000 0.260 38 L C -1.193 175.725 176.870 0.080 0.000 0.921 38 L CA -0.479 54.401 54.840 0.067 0.000 0.984 38 L CB 2.000 44.082 42.059 0.039 0.000 1.519 38 L HN 0.962 nan 8.230 nan 0.000 0.452 39 R N 4.090 124.631 120.500 0.068 0.000 2.393 39 R HA 0.909 5.251 4.340 0.003 0.000 0.315 39 R C -1.177 175.173 176.300 0.084 0.000 0.952 39 R CA -0.401 55.748 56.100 0.081 0.000 0.842 39 R CB 1.482 31.819 30.300 0.062 0.000 1.163 39 R HN 0.619 nan 8.270 nan 0.000 0.450 40 V N 0.778 120.755 119.914 0.106 0.000 3.103 40 V HA 0.739 4.861 4.120 0.003 0.000 0.311 40 V C -1.570 174.646 176.094 0.203 0.000 1.322 40 V CA -0.997 61.374 62.300 0.119 0.000 1.063 40 V CB 2.097 33.960 31.823 0.067 0.000 1.090 40 V HN 0.695 nan 8.190 nan 0.000 0.462 41 F N 1.112 121.073 119.950 0.018 0.000 2.915 41 F HA 0.521 5.050 4.527 0.003 0.000 0.350 41 F C 0.478 176.284 175.800 0.011 0.000 1.248 41 F CA -0.167 57.845 58.000 0.019 0.000 1.084 41 F CB 1.058 40.069 39.000 0.017 0.000 1.391 41 F HN 0.921 nan 8.300 nan 0.000 0.548 42 E N 2.047 121.952 120.200 -0.491 0.000 2.805 42 E HA -0.285 4.067 4.350 0.003 0.000 0.266 42 E C -0.726 175.796 176.600 -0.130 0.000 1.092 42 E CA 1.274 57.458 56.400 -0.360 0.000 0.781 42 E CB -0.914 28.499 29.700 -0.479 0.000 1.379 42 E HN 0.614 nan 8.360 nan 0.000 0.433 43 D N 0.186 120.548 120.400 -0.064 0.000 2.964 43 D HA 0.122 4.764 4.640 0.003 0.000 0.234 43 D C 0.039 176.328 176.300 -0.019 0.000 1.223 43 D CA -0.439 53.550 54.000 -0.018 0.000 0.889 43 D CB 0.871 41.688 40.800 0.030 0.000 1.609 43 D HN 0.058 nan 8.370 nan 0.000 0.523 44 N N 2.495 121.178 118.700 -0.028 0.000 2.159 44 N HA 0.041 4.783 4.740 0.003 0.000 0.217 44 N C 1.169 176.664 175.510 -0.024 0.000 1.223 44 N CA 0.070 53.100 53.050 -0.033 0.000 0.896 44 N CB 0.227 38.681 38.487 -0.054 0.000 1.064 44 N HN 0.280 nan 8.380 nan 0.000 0.518 45 A N 1.238 124.050 122.820 -0.012 0.000 2.093 45 A HA -0.082 4.240 4.320 0.003 0.000 0.222 45 A C 2.069 179.651 177.584 -0.003 0.000 1.162 45 A CA 1.068 53.101 52.037 -0.006 0.000 0.655 45 A CB -0.557 18.444 19.000 0.002 0.000 0.805 45 A HN 0.337 nan 8.150 nan 0.000 0.461 46 L N -1.531 119.691 121.223 -0.001 0.000 2.354 46 L HA -0.015 4.327 4.340 0.003 0.000 0.212 46 L C 2.315 179.177 176.870 -0.014 0.000 1.091 46 L CA 0.193 55.035 54.840 0.004 0.000 0.828 46 L CB -0.262 41.806 42.059 0.015 0.000 0.973 46 L HN 0.188 nan 8.230 nan 0.000 0.461 47 V N 0.549 120.443 119.914 -0.034 0.000 2.332 47 V HA -0.322 3.800 4.120 0.003 0.000 0.248 47 V C 2.718 178.762 176.094 -0.083 0.000 1.055 47 V CA 2.103 64.357 62.300 -0.076 0.000 1.038 47 V CB -0.635 31.135 31.823 -0.088 0.000 0.651 47 V HN 0.492 nan 8.190 nan 0.000 0.450 48 R N 0.531 121.001 120.500 -0.050 0.000 2.096 48 R HA -0.223 4.119 4.340 0.003 0.000 0.229 48 R C 2.419 178.719 176.300 -0.001 0.000 1.134 48 R CA 2.190 58.271 56.100 -0.031 0.000 0.917 48 R CB -0.409 29.881 30.300 -0.016 0.000 0.832 48 R HN 0.424 nan 8.270 nan 0.000 0.430 49 K N -0.059 120.350 120.400 0.014 0.000 2.049 49 K HA -0.210 4.112 4.320 0.003 0.000 0.219 49 K C 2.062 178.707 176.600 0.076 0.000 1.056 49 K CA 2.356 58.667 56.287 0.040 0.000 0.946 49 K CB -0.526 31.995 32.500 0.036 0.000 0.723 49 K HN 0.143 nan 8.250 nan 0.000 0.453 50 V N 1.681 121.633 119.914 0.064 0.000 2.469 50 V HA -0.217 3.905 4.120 0.003 0.000 0.251 50 V C 2.083 178.318 176.094 0.234 0.000 1.064 50 V CA 1.598 63.976 62.300 0.130 0.000 1.066 50 V CB -0.487 31.360 31.823 0.040 0.000 0.667 50 V HN 0.301 nan 8.190 nan 0.000 0.461 51 L N -0.540 120.719 121.223 0.060 0.000 2.529 51 L HA 0.095 4.436 4.340 0.003 0.000 0.223 51 L C 2.220 179.244 176.870 0.256 0.000 1.113 51 L CA 0.474 55.365 54.840 0.086 0.000 0.861 51 L CB -0.154 41.784 42.059 -0.202 0.000 1.012 51 L HN 0.309 nan 8.230 nan 0.000 0.461 52 E N 0.596 120.896 120.200 0.166 0.000 2.478 52 E HA -0.002 4.350 4.350 0.003 0.000 0.194 52 E C 0.336 177.013 176.600 0.129 0.000 1.045 52 E CA 0.171 56.643 56.400 0.121 0.000 0.868 52 E CB 0.370 30.112 29.700 0.069 0.000 0.885 52 E HN 0.419 nan 8.360 nan 0.000 0.505 53 E N 0.456 120.771 120.200 0.192 0.000 2.267 53 E HA 0.168 4.520 4.350 0.003 0.000 0.258 53 E C -0.389 176.246 176.600 0.059 0.000 1.074 53 E CA -0.814 55.659 56.400 0.122 0.000 0.915 53 E CB 0.510 30.293 29.700 0.138 0.000 1.186 53 E HN 0.065 nan 8.360 nan 0.000 0.439 54 E N 0.509 120.666 120.200 -0.072 0.000 2.376 54 E HA 0.085 4.437 4.350 0.003 0.000 0.266 54 E C 0.218 176.511 176.600 -0.512 0.000 1.009 54 E CA 0.106 56.374 56.400 -0.221 0.000 0.902 54 E CB 1.178 30.775 29.700 -0.172 0.000 0.972 54 E HN 0.780 nan 8.360 nan 0.000 0.439 55 G N 1.659 109.928 108.800 -0.885 0.000 3.596 55 G HA2 0.219 4.181 3.960 0.003 0.000 0.274 55 G HA3 0.219 4.181 3.960 0.003 0.000 0.274 55 G C 0.566 174.940 174.900 -0.875 0.000 1.007 55 G CA 0.157 44.242 45.100 -1.691 0.000 0.825 55 G HN 0.601 nan 8.290 nan 0.000 0.508 56 A N 0.732 123.256 122.820 -0.493 0.000 2.261 56 A HA 0.335 4.657 4.320 0.003 0.000 0.316 56 A C 1.766 179.235 177.584 -0.192 0.000 0.935 56 A CA 1.202 53.075 52.037 -0.273 0.000 1.322 56 A CB -1.091 17.792 19.000 -0.195 0.000 0.711 56 A HN 1.990 nan 8.150 nan 0.000 0.346 57 G N 1.938 110.669 108.800 -0.115 0.000 2.338 57 G HA2 -0.214 3.748 3.960 0.003 0.000 0.296 57 G HA3 -0.214 3.748 3.960 0.003 0.000 0.296 57 G C -0.072 174.850 174.900 0.037 0.000 1.040 57 G CA 0.839 45.941 45.100 0.003 0.000 1.004 57 G HN 1.134 nan 8.290 nan 0.000 0.509 58 Q N -1.891 117.916 119.800 0.012 0.000 2.496 58 Q HA 0.738 5.080 4.340 0.003 0.000 0.286 58 Q C -0.729 175.517 176.000 0.411 0.000 1.103 58 Q CA -1.110 54.769 55.803 0.126 0.000 0.813 58 Q CB 2.943 31.639 28.738 -0.070 0.000 1.444 58 Q HN 0.215 nan 8.270 nan 0.000 0.443 59 V N 1.902 122.064 119.914 0.413 0.000 2.483 59 V HA 0.285 4.407 4.120 0.003 0.000 0.297 59 V C -1.092 175.182 176.094 0.299 0.000 1.027 59 V CA -0.713 61.799 62.300 0.353 0.000 0.855 59 V CB 1.627 33.580 31.823 0.217 0.000 0.995 59 V HN 0.535 nan 8.190 nan 0.000 0.424 60 L N 5.692 126.931 121.223 0.027 0.000 2.278 60 L HA 0.518 4.860 4.340 0.003 0.000 0.287 60 L C -0.848 175.994 176.870 -0.047 0.000 1.072 60 L CA 0.223 54.972 54.840 -0.153 0.000 0.819 60 L CB 0.520 42.184 42.059 -0.659 0.000 1.176 60 L HN 0.537 nan 8.230 nan 0.000 0.435 61 F N 6.136 126.064 119.950 -0.037 0.000 2.313 61 F HA 0.444 4.973 4.527 0.003 0.000 0.369 61 F C -0.367 175.428 175.800 -0.009 0.000 1.109 61 F CA -0.589 57.401 58.000 -0.016 0.000 1.132 61 F CB 0.833 39.836 39.000 0.005 0.000 1.291 61 F HN 0.201 nan 8.300 nan 0.000 0.496 62 V N 4.959 124.966 119.914 0.155 0.000 2.546 62 V HA 0.160 4.281 4.120 0.003 0.000 0.284 62 V C -0.077 176.184 176.094 0.279 0.000 1.050 62 V CA -0.622 61.770 62.300 0.153 0.000 0.981 62 V CB 1.466 33.302 31.823 0.022 0.000 0.990 62 V HN 0.502 nan 8.190 nan 0.000 0.474 63 D N 3.836 124.379 120.400 0.238 0.000 2.485 63 D HA 0.257 4.899 4.640 0.003 0.000 0.229 63 D C 0.950 177.364 176.300 0.189 0.000 1.101 63 D CA -0.244 53.901 54.000 0.242 0.000 0.906 63 D CB 1.381 42.271 40.800 0.151 0.000 1.019 63 D HN 0.675 nan 8.370 nan 0.000 0.516 64 G N 1.321 110.243 108.800 0.203 0.000 3.124 64 G HA2 0.226 4.188 3.960 0.003 0.000 0.212 64 G HA3 0.226 4.188 3.960 0.003 0.000 0.212 64 G C 1.185 176.195 174.900 0.182 0.000 1.181 64 G CA 0.111 45.289 45.100 0.131 0.000 0.803 64 G HN 0.735 nan 8.290 nan 0.000 0.529 65 G N -0.890 108.059 108.800 0.249 0.000 2.168 65 G HA2 0.119 4.081 3.960 0.003 0.000 0.257 65 G HA3 0.119 4.081 3.960 0.003 0.000 0.257 65 G C 1.313 176.392 174.900 0.298 0.000 0.997 65 G CA 0.941 46.200 45.100 0.266 0.000 0.708 65 G HN 1.846 nan 8.290 nan 0.000 0.520 66 G N -1.472 107.582 108.800 0.423 0.000 2.184 66 G HA2 -0.034 3.928 3.960 0.003 0.000 0.264 66 G HA3 -0.034 3.928 3.960 0.003 0.000 0.264 66 G C 0.736 175.687 174.900 0.085 0.000 0.975 66 G CA 1.442 46.716 45.100 0.291 0.000 0.642 66 G HN 2.221 nan 8.290 nan 0.000 0.536 67 S N -0.436 115.293 115.700 0.047 0.000 2.560 67 S HA 0.487 4.959 4.470 0.003 0.000 0.284 67 S C 1.350 175.897 174.600 -0.088 0.000 1.327 67 S CA 0.141 58.303 58.200 -0.063 0.000 1.055 67 S CB 0.422 63.450 63.200 -0.286 0.000 0.868 67 S HN 0.559 nan 8.310 nan 0.000 0.506 68 L N 4.896 126.072 121.223 -0.077 0.000 2.959 68 L HA 0.318 4.660 4.340 0.003 0.000 0.259 68 L C 2.012 178.835 176.870 -0.078 0.000 1.185 68 L CA -0.186 54.610 54.840 -0.075 0.000 0.998 68 L CB -0.049 41.979 42.059 -0.051 0.000 1.337 68 L HN 0.620 nan 8.230 nan 0.000 0.555 69 R N 0.379 120.820 120.500 -0.098 0.000 2.153 69 R HA 0.042 4.384 4.340 0.003 0.000 0.218 69 R C 0.502 176.744 176.300 -0.097 0.000 1.072 69 R CA 1.083 57.131 56.100 -0.087 0.000 0.990 69 R CB 0.083 30.333 30.300 -0.084 0.000 0.889 69 R HN 0.325 nan 8.270 nan 0.000 0.452 70 T N -2.675 111.802 114.554 -0.127 0.000 2.933 70 T HA 0.627 4.979 4.350 0.003 0.000 0.305 70 T C -0.707 173.919 174.700 -0.124 0.000 1.092 70 T CA -1.018 61.012 62.100 -0.117 0.000 1.008 70 T CB 2.262 71.057 68.868 -0.123 0.000 1.102 70 T HN 0.084 nan 8.240 nan 0.000 0.469 71 A N 2.714 125.467 122.820 -0.112 0.000 2.450 71 A HA 0.578 4.900 4.320 0.003 0.000 0.255 71 A C 1.073 178.586 177.584 -0.118 0.000 1.096 71 A CA -0.715 51.246 52.037 -0.126 0.000 0.778 71 A CB -0.278 18.646 19.000 -0.126 0.000 1.031 71 A HN 0.960 nan 8.150 nan 0.000 0.494 72 L N 2.252 123.400 121.223 -0.125 0.000 2.592 72 L HA 0.365 4.707 4.340 0.003 0.000 0.227 72 L C 0.063 176.866 176.870 -0.113 0.000 1.127 72 L CA 0.434 55.210 54.840 -0.107 0.000 0.884 72 L CB -0.378 41.625 42.059 -0.093 0.000 1.065 72 L HN 0.696 nan 8.230 nan 0.000 0.457 73 L N -0.963 120.182 121.223 -0.130 0.000 2.830 73 L HA 0.520 4.862 4.340 0.003 0.000 0.259 73 L C -0.624 176.163 176.870 -0.140 0.000 0.926 73 L CA -0.517 54.245 54.840 -0.130 0.000 0.993 73 L CB 1.101 43.072 42.059 -0.148 0.000 1.589 73 L HN -0.054 nan 8.230 nan 0.000 0.460 74 G N 1.336 110.071 108.800 -0.109 0.000 2.828 74 G HA2 0.499 4.461 3.960 0.003 0.000 0.244 74 G HA3 0.499 4.461 3.960 0.003 0.000 0.244 74 G C 0.655 175.505 174.900 -0.084 0.000 1.365 74 G CA -0.053 44.987 45.100 -0.101 0.000 1.041 74 G HN 0.863 nan 8.290 nan 0.000 0.560 75 G N -0.580 108.181 108.800 -0.064 0.000 2.403 75 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 75 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 75 G C 1.508 176.392 174.900 -0.028 0.000 1.154 75 G CA 1.075 46.147 45.100 -0.047 0.000 0.784 75 G HN 0.532 nan 8.290 nan 0.000 0.538 76 N N 0.254 118.939 118.700 -0.024 0.000 2.166 76 N HA -0.079 4.663 4.740 0.003 0.000 0.186 76 N C 2.139 177.648 175.510 -0.001 0.000 1.019 76 N CA 0.942 53.988 53.050 -0.007 0.000 0.856 76 N CB -0.085 38.397 38.487 -0.009 0.000 0.993 76 N HN 0.241 nan 8.380 nan 0.000 0.426 77 L N 1.290 122.500 121.223 -0.022 0.000 2.109 77 L HA 0.095 4.437 4.340 0.003 0.000 0.207 77 L C 2.390 179.247 176.870 -0.022 0.000 1.086 77 L CA 1.372 56.196 54.840 -0.027 0.000 0.760 77 L CB -0.874 41.150 42.059 -0.058 0.000 0.910 77 L HN 0.132 nan 8.230 nan 0.000 0.437 78 A N -0.413 122.388 122.820 -0.031 0.000 1.902 78 A HA -0.219 4.103 4.320 0.003 0.000 0.217 78 A C 2.404 180.026 177.584 0.062 0.000 1.181 78 A CA 1.754 53.779 52.037 -0.020 0.000 0.623 78 A CB -0.490 18.482 19.000 -0.046 0.000 0.818 78 A HN 0.468 nan 8.150 nan 0.000 0.443 79 R N -1.380 119.162 120.500 0.070 0.000 2.092 79 R HA -0.078 4.264 4.340 0.003 0.000 0.231 79 R C 2.400 178.822 176.300 0.205 0.000 1.119 79 R CA 1.353 57.542 56.100 0.149 0.000 0.970 79 R CB -0.243 30.113 30.300 0.094 0.000 0.864 79 R HN 0.404 nan 8.270 nan 0.000 0.440 80 R N 1.251 121.822 120.500 0.120 0.000 2.092 80 R HA -0.032 4.309 4.340 0.003 0.000 0.231 80 R C 1.967 178.350 176.300 0.138 0.000 1.119 80 R CA 1.688 57.852 56.100 0.106 0.000 0.970 80 R CB -0.528 29.809 30.300 0.061 0.000 0.864 80 R HN 0.225 nan 8.270 nan 0.000 0.440 81 A N -0.840 122.063 122.820 0.138 0.000 1.930 81 A HA -0.146 4.176 4.320 0.003 0.000 0.217 81 A C 2.029 179.790 177.584 0.294 0.000 1.175 81 A CA 1.258 53.419 52.037 0.208 0.000 0.627 81 A CB -1.029 17.975 19.000 0.006 0.000 0.815 81 A HN 0.650 nan 8.150 nan 0.000 0.443 82 W N 1.185 122.540 121.300 0.092 0.000 2.354 82 W HA -0.160 4.501 4.660 0.003 0.000 0.315 82 W C 1.949 178.512 176.519 0.072 0.000 1.206 82 W CA 1.961 59.351 57.345 0.074 0.000 1.290 82 W CB -0.387 29.089 29.460 0.027 0.000 1.152 82 W HN 0.486 nan 8.180 nan 0.000 0.489 83 E N -0.010 120.114 120.200 -0.126 0.000 2.097 83 E HA -0.258 4.094 4.350 0.003 0.000 0.196 83 E C 1.912 178.321 176.600 -0.318 0.000 1.000 83 E CA 1.444 57.620 56.400 -0.373 0.000 0.804 83 E CB -0.357 29.310 29.700 -0.055 0.000 0.740 83 E HN 0.097 nan 8.360 nan 0.000 0.454 84 K N -0.570 119.762 120.400 -0.112 0.000 2.504 84 K HA -0.022 4.300 4.320 0.003 0.000 0.195 84 K C 1.325 177.807 176.600 -0.197 0.000 1.036 84 K CA 0.883 57.122 56.287 -0.080 0.000 0.984 84 K CB 0.335 32.901 32.500 0.110 0.000 0.788 84 K HN 0.373 nan 8.250 nan 0.000 0.488 85 G N 0.392 109.046 108.800 -0.244 0.000 2.176 85 G HA2 -0.210 3.752 3.960 0.003 0.000 0.232 85 G HA3 -0.210 3.752 3.960 0.003 0.000 0.232 85 G C -0.309 174.499 174.900 -0.154 0.000 0.986 85 G CA -0.191 44.755 45.100 -0.256 0.000 0.643 85 G HN 0.217 nan 8.290 nan 0.000 0.522 86 W N 0.218 121.478 121.300 -0.068 0.000 2.181 86 W HA 0.531 5.192 4.660 0.003 0.000 0.335 86 W C 1.331 177.857 176.519 0.013 0.000 1.310 86 W CA 0.289 57.624 57.345 -0.016 0.000 1.226 86 W CB 0.927 30.380 29.460 -0.012 0.000 1.155 86 W HN 0.284 nan 8.180 nan 0.000 0.565 87 A N 2.702 125.695 122.820 0.287 0.000 2.030 87 A HA 0.494 4.816 4.320 0.003 0.000 0.215 87 A C 0.869 178.512 177.584 0.098 0.000 1.164 87 A CA 1.093 53.252 52.037 0.203 0.000 0.697 87 A CB -0.274 18.851 19.000 0.208 0.000 0.827 87 A HN 0.740 nan 8.150 nan 0.000 0.457 88 G N -2.077 106.783 108.800 0.100 0.000 2.579 88 G HA2 0.483 4.445 3.960 0.003 0.000 0.292 88 G HA3 0.483 4.445 3.960 0.003 0.000 0.292 88 G C -1.840 172.973 174.900 -0.145 0.000 1.484 88 G CA -0.244 44.719 45.100 -0.228 0.000 0.813 88 G HN 0.423 nan 8.290 nan 0.000 0.515 89 V N 0.795 120.535 119.914 -0.290 0.000 2.443 89 V HA 0.540 4.662 4.120 0.003 0.000 0.293 89 V C -0.106 175.830 176.094 -0.263 0.000 1.021 89 V CA -0.718 61.423 62.300 -0.264 0.000 0.848 89 V CB 1.434 33.087 31.823 -0.282 0.000 0.998 89 V HN 0.706 nan 8.190 nan 0.000 0.424 90 V N 5.264 124.985 119.914 -0.323 0.000 2.427 90 V HA 0.588 4.710 4.120 0.003 0.000 0.286 90 V C -0.189 175.640 176.094 -0.442 0.000 1.034 90 V CA -0.609 61.377 62.300 -0.524 0.000 0.893 90 V CB 1.756 32.926 31.823 -1.088 0.000 0.982 90 V HN 0.581 nan 8.190 nan 0.000 0.452 91 V N 3.958 123.735 119.914 -0.228 0.000 2.419 91 V HA 0.279 4.401 4.120 0.003 0.000 0.287 91 V C -0.031 176.194 176.094 0.218 0.000 1.017 91 V CA -0.546 61.742 62.300 -0.021 0.000 0.844 91 V CB 1.248 33.043 31.823 -0.047 0.000 1.011 91 V HN 0.939 nan 8.190 nan 0.000 0.429 92 H N 4.179 123.406 119.070 0.261 0.000 2.998 92 H HA 0.573 5.131 4.556 0.003 0.000 0.241 92 H C 0.382 175.795 175.328 0.143 0.000 1.852 92 H CA 1.111 57.359 56.048 0.332 0.000 1.419 92 H CB 0.347 30.341 29.762 0.387 0.000 1.793 92 H HN 0.873 nan 8.280 nan 0.000 0.553 93 G N 0.793 109.613 108.800 0.034 0.000 2.393 93 G HA2 0.467 4.429 3.960 0.003 0.000 0.264 93 G HA3 0.467 4.429 3.960 0.003 0.000 0.264 93 G C -1.629 173.232 174.900 -0.065 0.000 1.221 93 G CA -0.052 45.039 45.100 -0.014 0.000 0.912 93 G HN 0.574 nan 8.290 nan 0.000 0.483 94 A N -1.401 121.364 122.820 -0.093 0.000 2.347 94 A HA 1.048 5.370 4.320 0.003 0.000 0.301 94 A C 0.038 177.507 177.584 -0.191 0.000 1.163 94 A CA 0.005 51.964 52.037 -0.131 0.000 0.860 94 A CB 1.416 20.346 19.000 -0.117 0.000 1.367 94 A HN 2.296 nan 8.150 nan 0.000 0.461 95 V N -2.779 116.965 119.914 -0.284 0.000 3.130 95 V HA 0.961 5.083 4.120 0.003 0.000 0.308 95 V C -0.867 175.035 176.094 -0.319 0.000 1.413 95 V CA -0.657 61.441 62.300 -0.337 0.000 1.053 95 V CB 1.549 33.063 31.823 -0.515 0.000 1.075 95 V HN 1.604 nan 8.190 nan 0.000 0.465 96 R N -1.625 118.708 120.500 -0.278 0.000 2.747 96 R HA 0.679 5.020 4.340 0.003 0.000 0.272 96 R C -1.432 174.779 176.300 -0.147 0.000 1.032 96 R CA -0.140 55.847 56.100 -0.188 0.000 0.896 96 R CB 0.973 31.201 30.300 -0.121 0.000 1.253 96 R HN 0.701 nan 8.270 nan 0.000 0.461 97 D N -0.392 119.959 120.400 -0.082 0.000 2.809 97 D HA -0.124 4.518 4.640 0.003 0.000 0.234 97 D C 0.454 176.740 176.300 -0.022 0.000 1.111 97 D CA 1.420 55.391 54.000 -0.049 0.000 0.726 97 D CB -1.594 39.172 40.800 -0.056 0.000 1.089 97 D HN 0.750 nan 8.370 nan 0.000 0.436 98 T N -0.440 114.123 114.554 0.016 0.000 2.680 98 T HA -0.293 4.059 4.350 0.003 0.000 0.268 98 T C 1.772 176.529 174.700 0.095 0.000 1.033 98 T CA 1.927 64.106 62.100 0.132 0.000 1.152 98 T CB -0.018 68.974 68.868 0.207 0.000 0.859 98 T HN 0.523 nan 8.240 nan 0.000 0.452 99 E N 0.455 120.681 120.200 0.043 0.000 2.106 99 E HA -0.139 4.213 4.350 0.003 0.000 0.192 99 E C 2.177 178.780 176.600 0.004 0.000 0.984 99 E CA 1.011 57.423 56.400 0.020 0.000 0.806 99 E CB 0.060 29.764 29.700 0.007 0.000 0.750 99 E HN 0.611 nan 8.360 nan 0.000 0.458 100 E N 0.294 120.492 120.200 -0.004 0.000 2.072 100 E HA -0.125 4.227 4.350 0.003 0.000 0.190 100 E C 2.250 178.836 176.600 -0.023 0.000 0.982 100 E CA 0.743 57.131 56.400 -0.020 0.000 0.803 100 E CB -0.028 29.657 29.700 -0.026 0.000 0.755 100 E HN 0.289 nan 8.360 nan 0.000 0.453 101 L N 0.813 122.031 121.223 -0.008 0.000 2.129 101 L HA -0.211 4.131 4.340 0.003 0.000 0.212 101 L C 2.608 179.482 176.870 0.007 0.000 1.087 101 L CA 0.977 55.817 54.840 -0.001 0.000 0.757 101 L CB -0.390 41.687 42.059 0.030 0.000 0.896 101 L HN 0.049 nan 8.230 nan 0.000 0.434 102 R N 0.456 120.968 120.500 0.020 0.000 2.148 102 R HA -0.124 4.218 4.340 0.003 0.000 0.227 102 R C 2.014 178.287 176.300 -0.044 0.000 1.103 102 R CA 1.094 57.193 56.100 -0.003 0.000 0.983 102 R CB -0.156 30.144 30.300 -0.001 0.000 0.874 102 R HN 0.297 nan 8.270 nan 0.000 0.451 103 E N -0.237 119.928 120.200 -0.058 0.000 2.299 103 E HA 0.014 4.366 4.350 0.003 0.000 0.193 103 E C -0.041 176.468 176.600 -0.152 0.000 0.998 103 E CA 0.277 56.620 56.400 -0.094 0.000 0.851 103 E CB 0.084 29.733 29.700 -0.085 0.000 0.795 103 E HN 0.067 nan 8.360 nan 0.000 0.492 104 V N 3.879 123.711 119.914 -0.137 0.000 2.439 104 V HA 0.042 4.164 4.120 0.003 0.000 0.271 104 V C -2.110 173.852 176.094 -0.220 0.000 1.040 104 V CA -0.984 61.200 62.300 -0.193 0.000 1.002 104 V CB 0.629 32.391 31.823 -0.102 0.000 1.000 104 V HN -0.065 nan 8.190 nan 0.000 0.477 105 P HA 0.199 nan 4.420 nan 0.000 0.237 105 P C -0.276 176.970 177.300 -0.090 0.000 1.701 105 P CA 0.538 63.466 63.100 -0.286 0.000 0.955 105 P CB -0.477 30.930 31.700 -0.488 0.000 1.937 106 I N -4.674 115.851 120.570 -0.075 0.000 3.195 106 I HA 0.739 4.911 4.170 0.003 0.000 0.313 106 I C -0.195 175.760 176.117 -0.270 0.000 1.237 106 I CA -1.718 59.541 61.300 -0.069 0.000 0.963 106 I CB 1.738 39.742 38.000 0.005 0.000 1.278 106 I HN -0.124 nan 8.210 nan 0.000 0.460 107 G N 2.152 110.576 108.800 -0.627 0.000 2.370 107 G HA2 0.577 4.539 3.960 0.003 0.000 0.272 107 G HA3 0.577 4.539 3.960 0.003 0.000 0.272 107 G C -1.111 173.255 174.900 -0.890 0.000 1.208 107 G CA -0.470 43.811 45.100 -1.365 0.000 0.856 107 G HN 0.679 nan 8.290 nan 0.000 0.500 108 L N 3.464 124.408 121.223 -0.464 0.000 2.563 108 L HA 0.425 4.767 4.340 0.003 0.000 0.259 108 L C -0.906 175.970 176.870 0.011 0.000 1.034 108 L CA -0.562 54.156 54.840 -0.203 0.000 0.899 108 L CB 0.797 42.797 42.059 -0.098 0.000 1.159 108 L HN 0.341 nan 8.230 nan 0.000 0.456 109 L N 3.967 125.191 121.223 0.002 0.000 2.309 109 L HA 0.956 5.298 4.340 0.003 0.000 0.282 109 L C -0.015 176.960 176.870 0.174 0.000 1.036 109 L CA -0.419 54.494 54.840 0.121 0.000 0.806 109 L CB 1.702 43.747 42.059 -0.023 0.000 1.220 109 L HN 0.633 nan 8.230 nan 0.000 0.429 110 A N 2.186 125.256 122.820 0.416 0.000 2.612 110 A HA 0.550 4.872 4.320 0.003 0.000 0.293 110 A C 0.236 178.029 177.584 0.348 0.000 1.075 110 A CA -0.627 51.625 52.037 0.359 0.000 0.680 110 A CB 1.137 20.177 19.000 0.067 0.000 1.279 110 A HN 0.683 nan 8.150 nan 0.000 0.411 111 L N 0.239 121.514 121.223 0.087 0.000 2.083 111 L HA 0.253 4.595 4.340 0.003 0.000 0.209 111 L C 1.179 178.081 176.870 0.052 0.000 1.083 111 L CA 1.910 56.694 54.840 -0.093 0.000 0.752 111 L CB -0.380 41.519 42.059 -0.267 0.000 0.899 111 L HN 1.054 nan 8.230 nan 0.000 0.433 112 A N -1.569 121.321 122.820 0.116 0.000 2.490 112 A HA 0.709 5.031 4.320 0.003 0.000 0.292 112 A C -1.720 175.903 177.584 0.066 0.000 1.047 112 A CA -0.106 52.042 52.037 0.186 0.000 0.632 112 A CB 0.254 19.294 19.000 0.067 0.000 1.323 112 A HN -0.028 nan 8.150 nan 0.000 0.448 113 A N -0.141 122.745 122.820 0.110 0.000 2.312 113 A HA 0.864 5.186 4.320 0.003 0.000 0.326 113 A C -0.054 177.510 177.584 -0.033 0.000 1.172 113 A CA 0.051 52.060 52.037 -0.047 0.000 0.821 113 A CB 1.158 20.178 19.000 0.034 0.000 1.166 113 A HN 1.548 nan 8.150 nan 0.000 0.493 114 T N 1.557 116.067 114.554 -0.073 0.000 2.903 114 T HA 0.601 4.952 4.350 0.003 0.000 0.299 114 T C -2.228 172.437 174.700 -0.059 0.000 1.093 114 T CA -1.199 60.867 62.100 -0.056 0.000 1.002 114 T CB 1.689 70.517 68.868 -0.066 0.000 1.127 114 T HN 0.351 nan 8.240 nan 0.000 0.488 115 P HA 0.168 nan 4.420 nan 0.000 0.227 115 P C -0.166 177.107 177.300 -0.046 0.000 1.161 115 P CA 0.599 63.674 63.100 -0.041 0.000 0.788 115 P CB 0.291 31.974 31.700 -0.028 0.000 0.822 116 K N 1.254 121.624 120.400 -0.050 0.000 2.205 116 K HA 0.188 4.510 4.320 0.003 0.000 0.279 116 K C 0.524 177.086 176.600 -0.063 0.000 1.027 116 K CA -0.559 55.698 56.287 -0.051 0.000 0.932 116 K CB 0.951 33.423 32.500 -0.047 0.000 1.032 116 K HN 0.097 nan 8.250 nan 0.000 0.466 117 K N 0.619 120.985 120.400 -0.055 0.000 2.168 117 K HA 0.224 4.546 4.320 0.003 0.000 0.258 117 K C -0.117 176.445 176.600 -0.062 0.000 1.010 117 K CA -0.550 55.701 56.287 -0.059 0.000 0.929 117 K CB 0.820 33.292 32.500 -0.047 0.000 0.998 117 K HN 0.232 nan 8.250 nan 0.000 0.479 118 S N -0.066 115.594 115.700 -0.067 0.000 2.661 118 S HA 0.429 4.901 4.470 0.003 0.000 0.265 118 S C -0.122 174.451 174.600 -0.046 0.000 1.225 118 S CA -0.714 57.444 58.200 -0.070 0.000 0.986 118 S CB 1.071 64.223 63.200 -0.080 0.000 1.008 118 S HN 0.754 nan 8.310 nan 0.000 0.565 119 A N 0.598 123.396 122.820 -0.036 0.000 2.302 119 A HA 0.635 4.956 4.320 0.003 0.000 0.285 119 A C -0.765 176.813 177.584 -0.010 0.000 1.105 119 A CA -0.497 51.531 52.037 -0.015 0.000 0.816 119 A CB 0.181 19.181 19.000 0.002 0.000 1.067 119 A HN 0.583 nan 8.150 nan 0.000 0.489 120 K N 1.513 121.911 120.400 -0.004 0.000 2.527 120 K HA 0.426 4.748 4.320 0.003 0.000 0.240 120 K C -0.290 176.314 176.600 0.006 0.000 0.989 120 K CA 0.022 56.309 56.287 -0.002 0.000 0.985 120 K CB 1.262 33.758 32.500 -0.005 0.000 1.221 120 K HN 0.762 nan 8.250 nan 0.000 0.458 121 E N 0.399 120.606 120.200 0.012 0.000 2.576 121 E HA 0.141 4.493 4.350 0.003 0.000 0.214 121 E C 0.669 177.280 176.600 0.017 0.000 0.859 121 E CA 0.264 56.674 56.400 0.016 0.000 1.399 121 E CB 1.182 30.895 29.700 0.021 0.000 1.374 121 E HN 0.663 nan 8.360 nan 0.000 0.718 122 G N 2.356 111.168 108.800 0.019 0.000 2.184 122 G HA2 -0.231 3.731 3.960 0.003 0.000 0.206 122 G HA3 -0.231 3.731 3.960 0.003 0.000 0.206 122 G C 0.057 174.973 174.900 0.027 0.000 0.995 122 G CA -0.219 44.894 45.100 0.021 0.000 0.651 122 G HN 0.031 nan 8.290 nan 0.000 0.511 123 K N 0.873 121.293 120.400 0.034 0.000 2.451 123 K HA 0.480 4.802 4.320 0.003 0.000 0.280 123 K C 0.807 177.436 176.600 0.048 0.000 1.020 123 K CA 0.985 57.297 56.287 0.042 0.000 1.008 123 K CB 0.786 33.319 32.500 0.055 0.000 0.917 123 K HN 1.096 nan 8.250 nan 0.000 0.478 124 G N 1.959 110.785 108.800 0.043 0.000 2.343 124 G HA2 0.097 4.059 3.960 0.003 0.000 0.289 124 G HA3 0.097 4.059 3.960 0.003 0.000 0.289 124 G C -1.771 173.151 174.900 0.037 0.000 1.295 124 G CA -0.908 44.220 45.100 0.046 0.000 0.869 124 G HN 0.495 nan 8.290 nan 0.000 0.522 125 E N -0.990 119.233 120.200 0.039 0.000 2.304 125 E HA 0.519 4.871 4.350 0.003 0.000 0.277 125 E C -0.990 175.633 176.600 0.038 0.000 0.898 125 E CA -0.775 55.645 56.400 0.033 0.000 0.764 125 E CB 2.955 32.671 29.700 0.028 0.000 1.216 125 E HN 0.416 nan 8.360 nan 0.000 0.419 126 V N 2.283 122.220 119.914 0.038 0.000 2.532 126 V HA 0.147 4.269 4.120 0.003 0.000 0.295 126 V C 0.025 176.148 176.094 0.048 0.000 1.041 126 V CA -0.513 61.816 62.300 0.048 0.000 0.926 126 V CB 1.364 33.218 31.823 0.052 0.000 0.992 126 V HN 0.827 nan 8.190 nan 0.000 0.457 127 D N 0.533 120.969 120.400 0.059 0.000 2.882 127 D HA -0.162 4.480 4.640 0.003 0.000 0.229 127 D C 0.015 176.337 176.300 0.036 0.000 1.167 127 D CA 1.471 55.505 54.000 0.057 0.000 0.759 127 D CB -1.092 39.745 40.800 0.061 0.000 1.088 127 D HN 0.683 nan 8.370 nan 0.000 0.425 128 V N -4.381 115.550 119.914 0.028 0.000 2.863 128 V HA 0.719 4.841 4.120 0.003 0.000 0.307 128 V C -2.170 173.924 176.094 -0.000 0.000 1.061 128 V CA -1.987 60.321 62.300 0.014 0.000 1.024 128 V CB 1.365 33.196 31.823 0.013 0.000 1.049 128 V HN -0.245 nan 8.190 nan 0.000 0.471 129 P HA 0.336 nan 4.420 nan 0.000 0.268 129 P C -0.814 176.459 177.300 -0.045 0.000 1.205 129 P CA 0.224 63.306 63.100 -0.031 0.000 0.771 129 P CB 0.333 32.018 31.700 -0.026 0.000 0.858 130 L N 2.654 123.826 121.223 -0.085 0.000 2.354 130 L HA 0.557 4.899 4.340 0.003 0.000 0.269 130 L C 0.338 177.130 176.870 -0.130 0.000 1.005 130 L CA -0.803 53.974 54.840 -0.106 0.000 0.819 130 L CB 2.095 44.060 42.059 -0.157 0.000 1.311 130 L HN 0.216 nan 8.230 nan 0.000 0.423 131 K N 1.845 122.182 120.400 -0.105 0.000 2.559 131 K HA 0.587 4.909 4.320 0.003 0.000 0.249 131 K C -1.710 174.822 176.600 -0.113 0.000 0.958 131 K CA -0.392 55.836 56.287 -0.099 0.000 0.901 131 K CB 1.649 34.111 32.500 -0.063 0.000 1.124 131 K HN 0.323 nan 8.250 nan 0.000 0.437 132 V N 6.351 126.194 119.914 -0.117 0.000 2.407 132 V HA 0.292 4.414 4.120 0.003 0.000 0.291 132 V C 0.156 176.250 176.094 0.001 0.000 1.018 132 V CA -0.879 61.364 62.300 -0.096 0.000 0.842 132 V CB 1.223 33.058 31.823 0.020 0.000 0.996 132 V HN 0.861 nan 8.190 nan 0.000 0.426 133 L N 4.788 126.007 121.223 -0.008 0.000 3.601 133 L HA -0.209 4.133 4.340 0.003 0.000 0.469 133 L C 1.219 178.112 176.870 0.038 0.000 1.294 133 L CA 0.564 55.438 54.840 0.056 0.000 0.829 133 L CB -1.567 40.579 42.059 0.145 0.000 1.628 133 L HN 1.181 nan 8.230 nan 0.000 0.868 134 G N -0.769 108.036 108.800 0.008 0.000 2.323 134 G HA2 -0.145 3.817 3.960 0.003 0.000 0.292 134 G HA3 -0.145 3.817 3.960 0.003 0.000 0.292 134 G C -0.071 174.832 174.900 0.005 0.000 1.040 134 G CA 0.283 45.387 45.100 0.006 0.000 0.942 134 G HN 0.504 nan 8.290 nan 0.000 0.506 135 V N -1.261 118.648 119.914 -0.008 0.000 3.188 135 V HA 0.723 4.845 4.120 0.003 0.000 0.305 135 V C -0.191 175.868 176.094 -0.058 0.000 1.232 135 V CA -0.886 61.404 62.300 -0.018 0.000 1.043 135 V CB 2.284 34.108 31.823 0.003 0.000 1.068 135 V HN 0.438 nan 8.190 nan 0.000 0.439 136 E N 0.770 120.929 120.200 -0.067 0.000 2.199 136 E HA 0.699 5.051 4.350 0.003 0.000 0.269 136 E C -1.856 174.659 176.600 -0.142 0.000 0.899 136 E CA -0.485 55.858 56.400 -0.096 0.000 0.772 136 E CB 2.134 31.798 29.700 -0.058 0.000 1.155 136 E HN 0.449 nan 8.360 nan 0.000 0.408 137 V N 6.173 125.958 119.914 -0.214 0.000 2.350 137 V HA 0.348 4.470 4.120 0.003 0.000 0.285 137 V C -0.365 175.635 176.094 -0.157 0.000 1.014 137 V CA -0.605 61.529 62.300 -0.277 0.000 0.831 137 V CB 0.912 32.354 31.823 -0.636 0.000 1.000 137 V HN 0.642 nan 8.190 nan 0.000 0.433 138 L N 7.704 128.876 121.223 -0.084 0.000 2.322 138 L HA 0.562 4.904 4.340 0.003 0.000 0.281 138 L C -2.177 174.694 176.870 0.001 0.000 1.014 138 L CA -1.907 52.913 54.840 -0.034 0.000 0.815 138 L CB 2.678 44.727 42.059 -0.017 0.000 1.247 138 L HN 0.388 nan 8.230 nan 0.000 0.421 139 P HA 0.090 nan 4.420 nan 0.000 0.268 139 P C 0.610 177.942 177.300 0.053 0.000 1.205 139 P CA 0.601 63.733 63.100 0.053 0.000 0.771 139 P CB 1.327 33.063 31.700 0.059 0.000 0.858 140 G N 1.733 110.576 108.800 0.073 0.000 2.339 140 G HA2 -0.224 3.738 3.960 0.003 0.000 0.209 140 G HA3 -0.224 3.738 3.960 0.003 0.000 0.209 140 G C 0.341 175.295 174.900 0.089 0.000 1.015 140 G CA 0.225 45.368 45.100 0.071 0.000 0.635 140 G HN 0.846 nan 8.290 nan 0.000 0.499 141 S N 0.247 115.995 115.700 0.081 0.000 2.584 141 S HA 0.601 5.073 4.470 0.003 0.000 0.270 141 S C -0.245 174.448 174.600 0.155 0.000 1.346 141 S CA -0.142 58.115 58.200 0.095 0.000 1.018 141 S CB 1.514 64.745 63.200 0.051 0.000 0.899 141 S HN 1.157 nan 8.310 nan 0.000 0.542 142 F N 1.863 121.804 119.950 -0.015 0.000 2.385 142 F HA 0.541 5.069 4.527 0.002 0.000 0.360 142 F C -0.388 175.395 175.800 -0.027 0.000 1.122 142 F CA -1.281 56.708 58.000 -0.018 0.000 1.090 142 F CB 0.721 39.690 39.000 -0.051 0.000 1.150 142 F HN 0.698 nan 8.300 nan 0.000 0.472 143 L N 6.946 127.883 121.223 -0.476 0.000 2.343 143 L HA 0.663 5.005 4.340 0.003 0.000 0.275 143 L C -1.579 174.912 176.870 -0.632 0.000 1.056 143 L CA -0.608 54.003 54.840 -0.381 0.000 0.804 143 L CB 1.166 43.128 42.059 -0.162 0.000 1.203 143 L HN 0.662 nan 8.230 nan 0.000 0.440 144 L N 4.693 125.668 121.223 -0.414 0.000 2.408 144 L HA 0.832 5.174 4.340 0.003 0.000 0.268 144 L C -0.834 175.781 176.870 -0.426 0.000 0.986 144 L CA -0.322 54.277 54.840 -0.402 0.000 0.820 144 L CB 2.020 43.957 42.059 -0.203 0.000 1.303 144 L HN 0.728 nan 8.230 nan 0.000 0.411 145 A N 2.125 124.571 122.820 -0.623 0.000 2.486 145 A HA 0.881 5.202 4.320 0.003 0.000 0.300 145 A C -1.763 175.556 177.584 -0.441 0.000 1.048 145 A CA -0.422 51.235 52.037 -0.633 0.000 0.696 145 A CB 1.637 19.972 19.000 -1.109 0.000 1.278 145 A HN 0.723 nan 8.150 nan 0.000 0.405 146 D N 0.531 120.801 120.400 -0.217 0.000 2.713 146 D HA 0.117 4.759 4.640 0.003 0.000 0.306 146 D C 0.404 176.681 176.300 -0.038 0.000 1.299 146 D CA -0.115 53.828 54.000 -0.093 0.000 0.823 146 D CB -0.064 40.695 40.800 -0.068 0.000 1.353 146 D HN 0.418 nan 8.370 nan 0.000 0.447 147 E N -0.075 120.120 120.200 -0.008 0.000 2.444 147 E HA -0.209 4.142 4.350 0.003 0.000 0.204 147 E C -0.227 176.376 176.600 0.006 0.000 1.049 147 E CA 1.259 57.662 56.400 0.004 0.000 0.872 147 E CB -0.373 29.330 29.700 0.006 0.000 0.791 147 E HN 0.443 nan 8.360 nan 0.000 0.548 148 D N 0.121 120.520 120.400 -0.001 0.000 2.469 148 D HA 0.285 4.927 4.640 0.003 0.000 0.213 148 D C 0.872 177.179 176.300 0.013 0.000 1.135 148 D CA 0.829 54.834 54.000 0.008 0.000 0.834 148 D CB 1.221 42.025 40.800 0.006 0.000 1.009 148 D HN 0.325 nan 8.370 nan 0.000 0.507 149 G N 0.169 108.969 108.800 0.000 0.000 2.315 149 G HA2 0.018 3.980 3.960 0.003 0.000 0.296 149 G HA3 0.018 3.980 3.960 0.003 0.000 0.296 149 G C -1.472 173.395 174.900 -0.055 0.000 1.289 149 G CA -0.943 44.163 45.100 0.009 0.000 0.996 149 G HN 0.044 nan 8.290 nan 0.000 0.487 150 L N -0.595 120.607 121.223 -0.035 0.000 2.304 150 L HA 0.945 5.287 4.340 0.003 0.000 0.268 150 L C -0.678 176.169 176.870 -0.039 0.000 1.010 150 L CA -1.142 53.648 54.840 -0.083 0.000 0.813 150 L CB 1.794 43.826 42.059 -0.044 0.000 1.315 150 L HN 0.695 nan 8.230 nan 0.000 0.445 151 L N 1.828 123.016 121.223 -0.060 0.000 2.614 151 L HA 0.481 4.822 4.340 0.003 0.000 0.264 151 L C -1.558 175.284 176.870 -0.047 0.000 0.940 151 L CA -0.005 54.814 54.840 -0.035 0.000 0.903 151 L CB 1.818 43.855 42.059 -0.038 0.000 1.306 151 L HN 0.365 nan 8.230 nan 0.000 0.410 152 L N 5.853 127.064 121.223 -0.019 0.000 2.305 152 L HA 0.610 4.952 4.340 0.003 0.000 0.284 152 L C -0.691 176.174 176.870 -0.007 0.000 1.013 152 L CA -0.369 54.461 54.840 -0.017 0.000 0.819 152 L CB 1.445 43.495 42.059 -0.015 0.000 1.227 152 L HN 0.501 nan 8.230 nan 0.000 0.417 153 L N 4.231 125.453 121.223 -0.002 0.000 2.330 153 L HA 0.476 4.818 4.340 0.003 0.000 0.271 153 L C -1.645 175.248 176.870 0.038 0.000 1.013 153 L CA -1.762 53.071 54.840 -0.012 0.000 0.816 153 L CB 1.556 43.534 42.059 -0.135 0.000 1.287 153 L HN 0.290 nan 8.230 nan 0.000 0.435 154 P HA -0.086 nan 4.420 nan 0.000 0.216 154 P C -0.595 176.739 177.300 0.057 0.000 1.150 154 P CA 1.317 64.450 63.100 0.055 0.000 0.837 154 P CB 0.370 32.109 31.700 0.066 0.000 0.786 155 E N -2.084 118.146 120.200 0.050 0.000 2.390 155 E HA 0.266 4.618 4.350 0.003 0.000 0.277 155 E C -2.727 173.856 176.600 -0.029 0.000 0.939 155 E CA -2.484 53.935 56.400 0.032 0.000 0.769 155 E CB 1.423 31.135 29.700 0.020 0.000 1.251 155 E HN -0.088 nan 8.360 nan 0.000 0.450 156 P HA -0.043 nan 4.420 nan 0.000 0.261 156 P C -2.227 174.850 177.300 -0.371 0.000 1.183 156 P CA -0.494 62.309 63.100 -0.496 0.000 0.761 156 P CB 0.556 31.919 31.700 -0.562 0.000 0.785 157 P HA 0.040 nan 4.420 nan 0.000 0.236 157 P C -0.083 177.124 177.300 -0.155 0.000 1.160 157 P CA 0.197 63.195 63.100 -0.170 0.000 0.688 157 P CB -0.047 31.535 31.700 -0.198 0.000 1.193 158 S N -2.511 113.130 115.700 -0.099 0.000 3.795 158 S HA 0.108 4.580 4.470 0.003 0.000 0.639 158 S C 0.184 174.778 174.600 -0.009 0.000 2.014 158 S CA 0.468 58.632 58.200 -0.060 0.000 2.183 158 S CB -1.816 61.312 63.200 -0.121 0.000 0.328 158 S HN 0.956 nan 8.310 nan 0.000 1.794 159 G N 0.157 108.952 108.800 -0.009 0.000 2.704 159 G HA2 0.556 4.518 3.960 0.003 0.000 0.279 159 G HA3 0.556 4.518 3.960 0.003 0.000 0.279 159 G C 0.252 175.149 174.900 -0.005 0.000 1.510 159 G CA 0.079 45.180 45.100 0.002 0.000 1.144 159 G HN 1.566 nan 8.290 nan 0.000 0.564 160 V N 0.191 120.099 119.914 -0.010 0.000 3.573 160 V HA 0.374 4.496 4.120 0.003 0.000 0.270 160 V C 1.053 177.144 176.094 -0.004 0.000 1.221 160 V CA 0.510 62.804 62.300 -0.010 0.000 1.163 160 V CB -0.351 31.463 31.823 -0.014 0.000 0.847 160 V HN 0.450 nan 8.190 nan 0.000 0.468 161 R N 0.099 120.598 120.500 -0.001 0.000 2.470 161 R HA 0.365 4.707 4.340 0.003 0.000 0.296 161 R C -0.811 175.491 176.300 0.004 0.000 1.187 161 R CA 0.181 56.282 56.100 0.001 0.000 1.310 161 R CB 0.110 30.410 30.300 -0.001 0.000 1.369 161 R HN 0.380 nan 8.270 nan 0.000 0.733 162 S N -0.114 115.590 115.700 0.007 0.000 2.451 162 S HA 0.789 5.261 4.470 0.003 0.000 0.301 162 S C 0.409 175.015 174.600 0.011 0.000 1.116 162 S CA 0.223 58.429 58.200 0.011 0.000 1.093 162 S CB 1.635 64.844 63.200 0.016 0.000 1.017 162 S HN 0.768 nan 8.310 nan 0.000 0.482 163 G N 2.548 111.355 108.800 0.010 0.000 2.520 163 G HA2 0.286 4.248 3.960 0.003 0.000 0.248 163 G HA3 0.286 4.248 3.960 0.003 0.000 0.248 163 G C 0.396 175.300 174.900 0.007 0.000 1.161 163 G CA -0.200 44.906 45.100 0.010 0.000 0.946 163 G HN 2.084 nan 8.290 nan 0.000 0.565 164 G N 0.000 108.804 108.800 0.007 0.000 5.446 164 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 164 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 164 G CA 0.000 45.103 45.100 0.006 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925