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 1bb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcLKRVV DATA SEQUENCE RDPQGIRAHV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.585 176.600 -0.026 0.000 0.988 1 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 1 K CB 0.000 32.387 32.500 -0.189 0.000 1.064 2 V N 3.723 123.619 119.914 -0.030 0.000 2.328 2 V HA 0.413 4.533 4.120 0.000 0.000 0.278 2 V C -0.556 175.583 176.094 0.076 0.000 1.021 2 V CA -0.561 61.785 62.300 0.077 0.000 0.838 2 V CB 0.286 32.148 31.823 0.065 0.000 0.999 2 V HN 0.599 nan 8.190 nan 0.000 0.447 3 F N 3.380 123.363 119.950 0.055 0.000 2.459 3 F HA 0.332 4.859 4.527 0.000 0.000 0.346 3 F C 0.999 176.828 175.800 0.048 0.000 1.128 3 F CA -0.221 57.781 58.000 0.004 0.000 1.268 3 F CB 0.802 39.748 39.000 -0.091 0.000 1.161 3 F HN 0.663 nan 8.300 nan 0.000 0.583 4 E N 1.820 122.134 120.200 0.190 0.000 2.314 4 E HA 0.320 4.671 4.350 0.000 0.000 0.262 4 E C 1.010 177.649 176.600 0.066 0.000 1.093 4 E CA -0.726 55.763 56.400 0.149 0.000 0.908 4 E CB 0.790 30.541 29.700 0.084 0.000 1.091 4 E HN 0.562 nan 8.360 nan 0.000 0.425 5 R N 1.253 121.802 120.500 0.081 0.000 2.132 5 R HA -0.230 4.110 4.340 0.000 0.000 0.233 5 R C 1.653 177.919 176.300 -0.056 0.000 1.125 5 R CA 2.617 58.705 56.100 -0.020 0.000 0.914 5 R CB -0.862 29.513 30.300 0.126 0.000 0.845 5 R HN 0.810 nan 8.270 nan 0.000 0.431 6 c N 0.411 119.019 118.600 0.012 0.000 2.432 6 c HA -0.031 4.540 4.570 0.000 0.000 0.280 6 c C 2.496 176.596 174.090 0.017 0.000 1.353 6 c CA 0.489 56.827 56.329 0.014 0.000 1.766 6 c CB -0.904 41.623 42.510 0.028 0.000 1.924 6 c HN 0.635 nan 8.230 nan 0.000 0.509 7 E N 0.505 120.732 120.200 0.045 0.000 2.058 7 E HA -0.198 4.152 4.350 0.000 0.000 0.194 7 E C 2.174 178.843 176.600 0.115 0.000 0.997 7 E CA 0.945 57.409 56.400 0.107 0.000 0.801 7 E CB -0.216 29.583 29.700 0.166 0.000 0.746 7 E HN 0.545 nan 8.360 nan 0.000 0.450 8 L N 0.373 121.607 121.223 0.019 0.000 2.141 8 L HA -0.120 4.220 4.340 0.000 0.000 0.209 8 L C 2.387 179.139 176.870 -0.196 0.000 1.094 8 L CA 1.385 56.061 54.840 -0.272 0.000 0.763 8 L CB -0.649 41.081 42.059 -0.548 0.000 0.908 8 L HN 0.177 nan 8.230 nan 0.000 0.437 9 A N -0.184 122.571 122.820 -0.109 0.000 1.933 9 A HA -0.218 4.102 4.320 0.000 0.000 0.218 9 A C 2.306 179.877 177.584 -0.023 0.000 1.175 9 A CA 1.349 53.360 52.037 -0.043 0.000 0.628 9 A CB -0.399 18.601 19.000 0.001 0.000 0.814 9 A HN 0.388 nan 8.150 nan 0.000 0.444 10 R N -1.159 119.334 120.500 -0.012 0.000 2.093 10 R HA -0.058 4.282 4.340 0.000 0.000 0.224 10 R C 2.555 178.850 176.300 -0.009 0.000 1.101 10 R CA 1.617 57.718 56.100 0.002 0.000 0.979 10 R CB -0.374 29.938 30.300 0.019 0.000 0.877 10 R HN 0.703 nan 8.270 nan 0.000 0.441 11 T N -0.442 114.100 114.554 -0.019 0.000 2.896 11 T HA -0.004 4.346 4.350 0.000 0.000 0.263 11 T C 1.952 176.600 174.700 -0.086 0.000 1.050 11 T CA 0.595 62.679 62.100 -0.028 0.000 1.140 11 T CB -0.053 68.824 68.868 0.015 0.000 0.877 11 T HN 0.090 nan 8.240 nan 0.000 0.457 12 L N 0.487 121.632 121.223 -0.130 0.000 2.046 12 L HA -0.035 4.305 4.340 0.000 0.000 0.208 12 L C 3.095 179.893 176.870 -0.120 0.000 1.077 12 L CA 1.714 56.459 54.840 -0.159 0.000 0.747 12 L CB -0.496 41.472 42.059 -0.151 0.000 0.896 12 L HN 0.336 nan 8.230 nan 0.000 0.432 13 K N 0.281 120.648 120.400 -0.055 0.000 2.155 13 K HA -0.210 4.110 4.320 0.000 0.000 0.203 13 K C 2.211 178.797 176.600 -0.024 0.000 1.052 13 K CA 0.999 57.275 56.287 -0.018 0.000 0.948 13 K CB 0.131 32.638 32.500 0.012 0.000 0.728 13 K HN 0.058 nan 8.250 nan 0.000 0.448 14 R N 0.731 121.213 120.500 -0.030 0.000 2.115 14 R HA 0.022 4.362 4.340 0.000 0.000 0.230 14 R C 1.591 177.866 176.300 -0.041 0.000 1.111 14 R CA 0.916 57.002 56.100 -0.023 0.000 0.976 14 R CB -0.079 30.212 30.300 -0.015 0.000 0.870 14 R HN 0.157 nan 8.270 nan 0.000 0.445 15 L N 0.454 121.633 121.223 -0.074 0.000 2.682 15 L HA 0.251 4.591 4.340 0.000 0.000 0.240 15 L C 0.582 177.376 176.870 -0.127 0.000 1.178 15 L CA 0.254 55.030 54.840 -0.106 0.000 0.970 15 L CB -0.405 41.565 42.059 -0.147 0.000 1.179 15 L HN 0.499 nan 8.230 nan 0.000 0.435 16 G N 0.537 109.295 108.800 -0.071 0.000 2.366 16 G HA2 -0.300 3.660 3.960 0.000 0.000 0.299 16 G HA3 -0.300 3.660 3.960 0.000 0.000 0.299 16 G C 0.827 175.702 174.900 -0.041 0.000 1.020 16 G CA 0.257 45.340 45.100 -0.029 0.000 1.026 16 G HN 0.323 nan 8.290 nan 0.000 0.512 17 M N -0.511 119.034 119.600 -0.091 0.000 2.492 17 M HA 0.098 4.578 4.480 0.000 0.000 0.255 17 M C 0.975 177.419 176.300 0.239 0.000 1.139 17 M CA 0.174 55.387 55.300 -0.145 0.000 1.096 17 M CB 0.031 32.296 32.600 -0.559 0.000 1.360 17 M HN 0.327 nan 8.290 nan 0.000 0.480 18 D N 1.252 121.763 120.400 0.186 0.000 2.357 18 D HA 0.277 4.917 4.640 0.000 0.000 0.265 18 D C 1.092 177.510 176.300 0.197 0.000 1.334 18 D CA 1.349 55.479 54.000 0.217 0.000 0.984 18 D CB -0.114 40.760 40.800 0.123 0.000 1.077 18 D HN 0.556 nan 8.370 nan 0.000 0.514 19 G N 3.439 112.374 108.800 0.223 0.000 2.159 19 G HA2 -0.314 3.646 3.960 0.000 0.000 0.227 19 G HA3 -0.314 3.646 3.960 0.000 0.000 0.227 19 G C 0.163 175.151 174.900 0.146 0.000 0.986 19 G CA -0.062 45.115 45.100 0.127 0.000 0.651 19 G HN 0.566 nan 8.290 nan 0.000 0.523 20 Y N 2.613 123.028 120.300 0.191 0.000 2.677 20 Y HA 0.357 4.907 4.550 0.000 0.000 0.335 20 Y C 1.506 177.479 175.900 0.122 0.000 1.162 20 Y CA 0.629 58.827 58.100 0.163 0.000 1.483 20 Y CB 0.321 38.905 38.460 0.207 0.000 1.209 20 Y HN 0.326 nan 8.280 nan 0.000 0.528 21 R N 3.847 124.078 120.500 -0.448 0.000 3.875 21 R HA -0.209 4.131 4.340 0.000 0.000 0.321 21 R C 1.098 177.301 176.300 -0.161 0.000 1.196 21 R CA 1.007 56.916 56.100 -0.320 0.000 0.868 21 R CB -2.093 28.044 30.300 -0.272 0.000 1.333 21 R HN 1.455 nan 8.270 nan 0.000 0.522 22 G N -0.641 108.092 108.800 -0.112 0.000 2.199 22 G HA2 -0.339 3.622 3.960 0.000 0.000 0.254 22 G HA3 -0.339 3.622 3.960 0.000 0.000 0.254 22 G C 0.287 175.117 174.900 -0.118 0.000 0.982 22 G CA 0.252 45.298 45.100 -0.090 0.000 0.632 22 G HN 0.346 nan 8.290 nan 0.000 0.529 23 I N 2.929 123.395 120.570 -0.174 0.000 2.396 23 I HA 0.407 4.578 4.170 0.000 0.000 0.289 23 I C 1.272 177.211 176.117 -0.297 0.000 1.056 23 I CA 0.083 61.133 61.300 -0.416 0.000 1.365 23 I CB 1.312 38.720 38.000 -0.986 0.000 1.407 23 I HN 0.338 nan 8.210 nan 0.000 0.509 24 S N 5.616 121.179 115.700 -0.228 0.000 2.600 24 S HA 0.162 4.632 4.470 0.000 0.000 0.265 24 S C 0.958 175.551 174.600 -0.010 0.000 1.325 24 S CA -0.758 57.407 58.200 -0.058 0.000 1.002 24 S CB 1.184 64.376 63.200 -0.012 0.000 0.921 24 S HN 0.598 nan 8.310 nan 0.000 0.554 25 L N 1.903 123.221 121.223 0.157 0.000 2.012 25 L HA -0.010 4.331 4.340 0.000 0.000 0.210 25 L C 2.673 179.656 176.870 0.189 0.000 1.073 25 L CA 2.474 57.465 54.840 0.252 0.000 0.748 25 L CB -1.794 40.365 42.059 0.165 0.000 0.891 25 L HN 0.960 nan 8.230 nan 0.000 0.431 26 A N -0.670 122.229 122.820 0.133 0.000 1.917 26 A HA -0.305 4.015 4.320 0.000 0.000 0.219 26 A C 2.141 179.786 177.584 0.102 0.000 1.182 26 A CA 2.351 54.479 52.037 0.152 0.000 0.633 26 A CB -1.043 18.051 19.000 0.157 0.000 0.819 26 A HN 0.657 nan 8.150 nan 0.000 0.448 27 N N -1.888 116.839 118.700 0.045 0.000 2.331 27 N HA -0.108 4.633 4.740 0.000 0.000 0.180 27 N C 1.395 176.922 175.510 0.028 0.000 1.019 27 N CA 1.189 54.276 53.050 0.061 0.000 0.881 27 N CB -0.210 38.278 38.487 0.001 0.000 0.972 27 N HN 0.759 nan 8.380 nan 0.000 0.435 28 W N 0.025 121.335 121.300 0.016 0.000 2.453 28 W HA 0.037 4.697 4.660 -0.000 0.000 0.289 28 W C 1.960 178.480 176.519 0.000 0.000 1.215 28 W CA 0.006 57.313 57.345 -0.063 0.000 1.297 28 W CB 0.020 29.417 29.460 -0.105 0.000 1.113 28 W HN 0.057 nan 8.180 nan 0.000 0.551 29 M N -0.845 118.896 119.600 0.235 0.000 2.229 29 M HA -0.172 4.308 4.480 0.000 0.000 0.264 29 M C 2.110 178.428 176.300 0.030 0.000 1.063 29 M CA 1.070 56.455 55.300 0.143 0.000 1.114 29 M CB -1.756 30.932 32.600 0.148 0.000 1.387 29 M HN 0.167 nan 8.290 nan 0.000 0.420 30 c N 0.254 118.708 118.600 -0.243 0.000 2.450 30 c HA -0.071 4.499 4.570 0.000 0.000 0.279 30 c C 2.792 176.953 174.090 0.120 0.000 1.335 30 c CA 0.393 56.414 56.329 -0.515 0.000 1.749 30 c CB -1.151 41.061 42.510 -0.497 0.000 1.963 30 c HN 0.536 nan 8.230 nan 0.000 0.501 31 L N 1.394 122.785 121.223 0.280 0.000 1.988 31 L HA 0.026 4.367 4.340 0.000 0.000 0.207 31 L C 2.816 179.877 176.870 0.318 0.000 1.071 31 L CA 2.061 57.110 54.840 0.349 0.000 0.744 31 L CB -0.668 41.526 42.059 0.225 0.000 0.893 31 L HN 0.343 nan 8.230 nan 0.000 0.433 32 A N -0.107 122.927 122.820 0.356 0.000 1.884 32 A HA -0.314 4.006 4.320 0.000 0.000 0.219 32 A C 2.427 180.168 177.584 0.262 0.000 1.197 32 A CA 2.311 54.572 52.037 0.375 0.000 0.637 32 A CB -0.836 18.404 19.000 0.400 0.000 0.827 32 A HN 0.477 nan 8.150 nan 0.000 0.450 33 K N -1.135 119.396 120.400 0.218 0.000 2.001 33 K HA -0.222 4.098 4.320 0.000 0.000 0.214 33 K C 1.794 178.189 176.600 -0.341 0.000 1.050 33 K CA 2.109 58.185 56.287 -0.350 0.000 0.934 33 K CB -0.404 31.887 32.500 -0.348 0.000 0.718 33 K HN 0.697 nan 8.250 nan 0.000 0.443 34 W N 1.218 122.533 121.300 0.025 0.000 2.699 34 W HA -0.019 4.641 4.660 0.000 0.000 0.249 34 W C 2.147 178.708 176.519 0.071 0.000 1.280 34 W CA -0.126 57.244 57.345 0.041 0.000 1.345 34 W CB 0.283 29.775 29.460 0.052 0.000 1.128 34 W HN 0.206 nan 8.180 nan 0.000 0.642 35 E N -0.630 119.722 120.200 0.253 0.000 2.075 35 E HA -0.053 4.297 4.350 0.000 0.000 0.190 35 E C 1.933 178.615 176.600 0.137 0.000 0.969 35 E CA 1.651 58.189 56.400 0.231 0.000 0.815 35 E CB -0.249 29.615 29.700 0.273 0.000 0.776 35 E HN 0.263 nan 8.360 nan 0.000 0.457 36 S N -2.336 113.407 115.700 0.072 0.000 2.820 36 S HA 0.318 4.788 4.470 0.000 0.000 0.265 36 S C 1.219 175.793 174.600 -0.042 0.000 1.043 36 S CA 0.508 58.724 58.200 0.026 0.000 1.245 36 S CB 1.046 64.267 63.200 0.035 0.000 1.187 36 S HN 0.242 nan 8.310 nan 0.000 0.673 37 G N 1.348 110.049 108.800 -0.164 0.000 2.176 37 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 37 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 37 G C 0.277 175.039 174.900 -0.231 0.000 1.024 37 G CA 0.060 44.956 45.100 -0.340 0.000 0.755 37 G HN 0.926 nan 8.290 nan 0.000 0.507 38 Y N -2.804 117.489 120.300 -0.011 0.000 4.366 38 Y HA -0.178 4.372 4.550 0.000 0.000 0.236 38 Y C 0.759 176.703 175.900 0.073 0.000 1.142 38 Y CA 0.371 58.483 58.100 0.021 0.000 2.024 38 Y CB -2.266 36.241 38.460 0.078 0.000 1.621 38 Y HN 0.687 nan 8.280 nan 0.000 0.694 39 N N 0.817 119.603 118.700 0.143 0.000 2.437 39 N HA 0.341 5.081 4.740 0.000 0.000 0.259 39 N C 1.059 176.608 175.510 0.065 0.000 0.983 39 N CA 0.472 53.583 53.050 0.101 0.000 0.937 39 N CB 1.154 39.671 38.487 0.050 0.000 1.122 39 N HN 0.226 nan 8.380 nan 0.000 0.499 40 T N 0.998 115.603 114.554 0.086 0.000 2.904 40 T HA -0.023 4.327 4.350 0.000 0.000 0.267 40 T C 1.192 175.921 174.700 0.048 0.000 1.059 40 T CA 0.793 62.923 62.100 0.049 0.000 1.137 40 T CB -0.003 68.917 68.868 0.087 0.000 0.879 40 T HN 0.401 nan 8.240 nan 0.000 0.467 41 R N 1.872 122.402 120.500 0.049 0.000 2.313 41 R HA 0.452 4.792 4.340 0.000 0.000 0.199 41 R C 1.084 177.416 176.300 0.053 0.000 0.958 41 R CA 0.311 56.443 56.100 0.053 0.000 1.047 41 R CB -0.832 29.490 30.300 0.037 0.000 0.955 41 R HN 0.543 nan 8.270 nan 0.000 0.481 42 A N 2.086 124.933 122.820 0.045 0.000 2.511 42 A HA 0.236 4.556 4.320 0.000 0.000 0.242 42 A C 0.551 178.151 177.584 0.026 0.000 1.069 42 A CA 0.422 52.478 52.037 0.033 0.000 0.763 42 A CB 0.173 19.192 19.000 0.032 0.000 1.001 42 A HN 0.323 nan 8.150 nan 0.000 0.498 43 T N -0.091 114.455 114.554 -0.012 0.000 2.956 43 T HA 0.564 4.914 4.350 0.000 0.000 0.312 43 T C -1.116 173.537 174.700 -0.079 0.000 1.151 43 T CA -0.816 61.218 62.100 -0.109 0.000 1.024 43 T CB 1.394 70.176 68.868 -0.144 0.000 1.140 43 T HN 0.844 nan 8.240 nan 0.000 0.473 44 N N 2.001 120.636 118.700 -0.108 0.000 2.519 44 N HA 0.380 5.120 4.740 0.000 0.000 0.286 44 N C -1.850 173.660 175.510 -0.001 0.000 1.079 44 N CA -0.690 52.346 53.050 -0.024 0.000 0.878 44 N CB 1.225 39.713 38.487 0.001 0.000 1.375 44 N HN 0.729 nan 8.380 nan 0.000 0.514 45 Y N 3.421 123.670 120.300 -0.085 0.000 2.336 45 Y HA 0.410 4.960 4.550 0.000 0.000 0.335 45 Y C -0.496 175.386 175.900 -0.029 0.000 1.046 45 Y CA -0.657 57.404 58.100 -0.064 0.000 1.198 45 Y CB 0.621 39.053 38.460 -0.046 0.000 1.182 45 Y HN 0.505 nan 8.280 nan 0.000 0.502 46 N N 6.181 124.533 118.700 -0.580 0.000 2.699 46 N HA 0.253 4.993 4.740 0.000 0.000 0.232 46 N C 0.367 175.377 175.510 -0.833 0.000 1.027 46 N CA 0.157 52.904 53.050 -0.504 0.000 0.920 46 N CB 1.595 39.944 38.487 -0.231 0.000 1.148 46 N HN 0.840 nan 8.380 nan 0.000 0.509 47 A N 1.953 124.255 122.820 -0.863 0.000 2.186 47 A HA -0.083 4.237 4.320 0.000 0.000 0.219 47 A C 1.931 179.358 177.584 -0.262 0.000 1.159 47 A CA 1.629 53.315 52.037 -0.585 0.000 0.680 47 A CB -0.425 18.464 19.000 -0.185 0.000 0.787 47 A HN 0.658 nan 8.150 nan 0.000 0.467 48 G N 0.929 109.592 108.800 -0.229 0.000 2.556 48 G HA2 -0.187 3.774 3.960 0.000 0.000 0.215 48 G HA3 -0.187 3.774 3.960 0.000 0.000 0.215 48 G C 1.007 175.853 174.900 -0.090 0.000 1.258 48 G CA 1.060 46.090 45.100 -0.117 0.000 0.811 48 G HN 0.660 nan 8.290 nan 0.000 0.557 49 D N -0.340 120.004 120.400 -0.094 0.000 2.328 49 D HA 0.031 4.671 4.640 0.000 0.000 0.221 49 D C 0.981 177.251 176.300 -0.051 0.000 1.072 49 D CA -0.315 53.651 54.000 -0.058 0.000 0.850 49 D CB -0.315 40.458 40.800 -0.045 0.000 0.922 49 D HN 0.452 nan 8.370 nan 0.000 0.516 50 R N -0.395 120.052 120.500 -0.088 0.000 3.863 50 R HA -0.164 4.176 4.340 0.000 0.000 0.313 50 R C -0.051 176.325 176.300 0.127 0.000 1.202 50 R CA 0.962 57.086 56.100 0.040 0.000 0.852 50 R CB -2.957 27.415 30.300 0.121 0.000 1.292 50 R HN 0.508 nan 8.270 nan 0.000 0.519 51 S N -0.818 114.889 115.700 0.012 0.000 2.722 51 S HA 0.717 5.187 4.470 0.000 0.000 0.292 51 S C 0.152 174.812 174.600 0.100 0.000 1.135 51 S CA -0.566 57.672 58.200 0.065 0.000 1.003 51 S CB 2.601 65.797 63.200 -0.007 0.000 1.067 51 S HN 0.117 nan 8.310 nan 0.000 0.546 52 T N 1.395 116.021 114.554 0.120 0.000 2.916 52 T HA 0.449 4.799 4.350 0.000 0.000 0.298 52 T C -1.718 172.898 174.700 -0.139 0.000 1.031 52 T CA -0.745 61.329 62.100 -0.043 0.000 0.993 52 T CB 1.380 70.131 68.868 -0.196 0.000 1.045 52 T HN 0.618 nan 8.240 nan 0.000 0.454 53 D N 1.895 122.188 120.400 -0.178 0.000 2.225 53 D HA 0.369 5.010 4.640 0.000 0.000 0.248 53 D C -0.786 175.395 176.300 -0.198 0.000 1.096 53 D CA 0.052 54.035 54.000 -0.030 0.000 0.863 53 D CB 1.086 41.914 40.800 0.048 0.000 1.156 53 D HN 0.418 nan 8.370 nan 0.000 0.450 54 Y N 0.201 120.580 120.300 0.131 0.000 2.468 54 Y HA 0.479 5.029 4.550 0.000 0.000 0.342 54 Y C 1.243 177.192 175.900 0.082 0.000 1.021 54 Y CA -0.432 57.729 58.100 0.101 0.000 1.079 54 Y CB 1.987 40.503 38.460 0.094 0.000 1.226 54 Y HN 0.636 nan 8.280 nan 0.000 0.460 55 G N 1.883 110.806 108.800 0.205 0.000 2.749 55 G HA2 -0.337 3.623 3.960 0.000 0.000 0.242 55 G HA3 -0.337 3.623 3.960 0.000 0.000 0.242 55 G C 0.834 175.720 174.900 -0.023 0.000 1.364 55 G CA 0.142 45.288 45.100 0.075 0.000 0.888 55 G HN 0.937 nan 8.290 nan 0.000 0.566 56 I N -1.065 119.384 120.570 -0.202 0.000 2.236 56 I HA -0.168 4.002 4.170 0.000 0.000 0.249 56 I C 2.083 177.982 176.117 -0.362 0.000 1.102 56 I CA 2.421 63.489 61.300 -0.386 0.000 1.365 56 I CB -0.150 37.394 38.000 -0.759 0.000 1.051 56 I HN 0.406 nan 8.210 nan 0.000 0.420 57 F N 0.269 120.256 119.950 0.062 0.000 2.695 57 F HA 0.229 4.756 4.527 0.001 0.000 0.303 57 F C 0.828 176.739 175.800 0.185 0.000 1.091 57 F CA -0.502 57.535 58.000 0.062 0.000 1.300 57 F CB -0.392 38.590 39.000 -0.031 0.000 1.071 57 F HN -0.011 nan 8.300 nan 0.000 0.578 58 Q N 0.905 120.874 119.800 0.282 0.000 2.452 58 Q HA -0.210 4.131 4.340 0.000 0.000 0.318 58 Q C -0.201 175.987 176.000 0.314 0.000 1.386 58 Q CA 0.533 56.493 55.803 0.261 0.000 0.872 58 Q CB -2.054 26.824 28.738 0.234 0.000 1.151 58 Q HN 0.482 nan 8.270 nan 0.000 0.417 59 I N 1.006 121.778 120.570 0.337 0.000 2.556 59 I HA 0.039 4.209 4.170 0.000 0.000 0.284 59 I C 1.361 177.704 176.117 0.377 0.000 1.114 59 I CA 0.132 61.621 61.300 0.315 0.000 1.418 59 I CB 0.464 38.622 38.000 0.263 0.000 1.394 59 I HN 0.151 nan 8.210 nan 0.000 0.552 60 N N 3.728 122.682 118.700 0.424 0.000 2.514 60 N HA -0.000 4.740 4.740 0.000 0.000 0.277 60 N C 1.093 176.827 175.510 0.374 0.000 1.126 60 N CA -0.086 53.191 53.050 0.379 0.000 0.978 60 N CB 1.190 39.883 38.487 0.344 0.000 1.106 60 N HN 0.739 nan 8.380 nan 0.000 0.461 61 S N 3.423 119.311 115.700 0.314 0.000 2.474 61 S HA -0.141 4.329 4.470 0.000 0.000 0.235 61 S C 1.724 176.337 174.600 0.023 0.000 0.997 61 S CA 0.560 58.899 58.200 0.232 0.000 0.949 61 S CB -0.065 63.342 63.200 0.345 0.000 0.766 61 S HN 0.731 nan 8.310 nan 0.000 0.517 62 R N -0.356 120.063 120.500 -0.135 0.000 2.189 62 R HA 0.024 4.364 4.340 0.000 0.000 0.218 62 R C 0.868 176.728 176.300 -0.732 0.000 1.074 62 R CA 1.214 57.022 56.100 -0.486 0.000 0.991 62 R CB -0.073 29.772 30.300 -0.759 0.000 0.883 62 R HN 0.601 nan 8.270 nan 0.000 0.457 63 Y N -3.492 116.681 120.300 -0.212 0.000 2.441 63 Y HA 0.204 4.754 4.550 0.000 0.000 0.266 63 Y C 0.858 176.244 175.900 -0.857 0.000 1.093 63 Y CA -0.648 57.090 58.100 -0.604 0.000 1.246 63 Y CB 0.134 38.061 38.460 -0.888 0.000 1.262 63 Y HN 0.004 nan 8.280 nan 0.000 0.518 64 W N -0.512 120.882 121.300 0.157 0.000 2.893 64 W HA 0.321 4.981 4.660 0.000 0.000 0.253 64 W C 0.516 177.066 176.519 0.052 0.000 1.171 64 W CA 0.009 57.411 57.345 0.095 0.000 1.480 64 W CB 0.199 29.726 29.460 0.112 0.000 0.963 64 W HN -0.038 nan 8.180 nan 0.000 0.637 65 c N -0.225 118.515 118.600 0.234 0.000 3.044 65 c HA 0.629 5.199 4.570 0.000 0.000 0.315 65 c C -0.418 173.699 174.090 0.044 0.000 1.320 65 c CA -1.138 55.260 56.329 0.115 0.000 1.582 65 c CB 1.117 43.669 42.510 0.070 0.000 2.039 65 c HN 0.308 nan 8.230 nan 0.000 0.466 66 N N 0.822 119.523 118.700 0.002 0.000 2.392 66 N HA 0.330 5.071 4.740 0.000 0.000 0.283 66 N C -0.735 174.744 175.510 -0.052 0.000 1.003 66 N CA -0.136 52.908 53.050 -0.010 0.000 0.892 66 N CB 1.611 40.100 38.487 0.004 0.000 1.193 66 N HN 0.920 nan 8.380 nan 0.000 0.487 67 D N 2.425 122.809 120.400 -0.027 0.000 2.479 67 D HA 0.157 4.797 4.640 0.000 0.000 0.218 67 D C 1.040 177.348 176.300 0.012 0.000 1.177 67 D CA -0.008 53.972 54.000 -0.033 0.000 0.830 67 D CB -0.297 40.524 40.800 0.036 0.000 1.014 67 D HN 0.808 nan 8.370 nan 0.000 0.503 68 G N 2.048 110.854 108.800 0.009 0.000 2.258 68 G HA2 -0.354 3.607 3.960 0.000 0.000 0.274 68 G HA3 -0.354 3.607 3.960 0.000 0.000 0.274 68 G C 0.459 175.371 174.900 0.021 0.000 1.021 68 G CA 0.855 45.961 45.100 0.010 0.000 0.798 68 G HN 0.635 nan 8.290 nan 0.000 0.507 69 K N -1.299 119.124 120.400 0.038 0.000 2.817 69 K HA 0.373 4.693 4.320 0.000 0.000 0.183 69 K C -0.127 176.511 176.600 0.063 0.000 1.145 69 K CA 0.146 56.460 56.287 0.045 0.000 1.114 69 K CB 0.326 32.852 32.500 0.044 0.000 0.767 69 K HN 0.643 nan 8.250 nan 0.000 0.453 70 T N 0.433 115.015 114.554 0.046 0.000 2.937 70 T HA 0.423 4.773 4.350 0.000 0.000 0.297 70 T C -2.751 171.944 174.700 -0.009 0.000 0.991 70 T CA -1.560 60.561 62.100 0.034 0.000 0.990 70 T CB 1.656 70.548 68.868 0.040 0.000 0.991 70 T HN -0.017 nan 8.240 nan 0.000 0.440 71 P HA 0.260 nan 4.420 nan 0.000 0.270 71 P C 0.951 178.212 177.300 -0.065 0.000 1.227 71 P CA 0.717 63.800 63.100 -0.028 0.000 0.788 71 P CB -0.074 31.615 31.700 -0.017 0.000 0.926 72 G N 0.136 108.902 108.800 -0.058 0.000 2.395 72 G HA2 -0.058 3.903 3.960 0.000 0.000 0.300 72 G HA3 -0.058 3.903 3.960 0.000 0.000 0.300 72 G C 0.396 175.217 174.900 -0.131 0.000 0.998 72 G CA 0.160 45.213 45.100 -0.078 0.000 1.046 72 G HN 0.857 nan 8.290 nan 0.000 0.513 73 A N -0.755 122.003 122.820 -0.102 0.000 2.328 73 A HA 0.736 5.056 4.320 0.000 0.000 0.284 73 A C 1.181 178.714 177.584 -0.085 0.000 1.160 73 A CA 0.215 52.181 52.037 -0.118 0.000 0.818 73 A CB 1.394 20.354 19.000 -0.068 0.000 1.087 73 A HN 0.905 nan 8.150 nan 0.000 0.504 74 V N 2.099 121.948 119.914 -0.108 0.000 2.922 74 V HA 0.018 4.138 4.120 0.000 0.000 0.242 74 V C 1.189 177.257 176.094 -0.043 0.000 1.094 74 V CA 0.972 63.229 62.300 -0.072 0.000 1.106 74 V CB -0.938 30.826 31.823 -0.097 0.000 0.799 74 V HN 1.064 nan 8.190 nan 0.000 0.474 75 N N 0.188 118.852 118.700 -0.059 0.000 2.754 75 N HA -0.259 4.481 4.740 0.000 0.000 0.248 75 N C 0.879 176.387 175.510 -0.004 0.000 1.093 75 N CA 0.883 53.942 53.050 0.015 0.000 0.699 75 N CB -1.085 37.448 38.487 0.078 0.000 1.016 75 N HN 0.530 nan 8.380 nan 0.000 0.552 76 A N -0.935 121.808 122.820 -0.127 0.000 2.093 76 A HA -0.203 4.118 4.320 0.000 0.000 0.222 76 A C 2.397 179.877 177.584 -0.172 0.000 1.162 76 A CA 1.690 53.620 52.037 -0.177 0.000 0.655 76 A CB -0.668 18.141 19.000 -0.317 0.000 0.805 76 A HN 0.667 nan 8.150 nan 0.000 0.461 77 c N -2.168 116.445 118.600 0.022 0.000 2.696 77 c HA 0.250 4.820 4.570 0.000 0.000 0.264 77 c C 0.717 174.806 174.090 -0.002 0.000 1.288 77 c CA 0.145 56.493 56.329 0.031 0.000 1.717 77 c CB -1.744 40.878 42.510 0.186 0.000 1.893 77 c HN 0.822 nan 8.230 nan 0.000 0.577 78 H N -0.595 118.525 119.070 0.084 0.000 2.626 78 H HA -0.161 4.395 4.556 -0.000 0.000 0.317 78 H C -0.146 175.205 175.328 0.038 0.000 1.140 78 H CA 0.318 56.394 56.048 0.047 0.000 1.134 78 H CB -1.179 28.606 29.762 0.040 0.000 1.486 78 H HN 0.399 nan 8.280 nan 0.000 0.417 79 L N 0.197 121.500 121.223 0.133 0.000 2.424 79 L HA 0.457 4.797 4.340 0.000 0.000 0.258 79 L C -0.015 176.875 176.870 0.035 0.000 0.995 79 L CA -0.670 54.214 54.840 0.074 0.000 0.821 79 L CB 2.374 44.472 42.059 0.065 0.000 1.383 79 L HN 0.175 nan 8.230 nan 0.000 0.410 80 S N 0.493 116.193 115.700 0.000 0.000 2.565 80 S HA 0.087 4.557 4.470 0.000 0.000 0.276 80 S C 1.166 175.704 174.600 -0.104 0.000 1.326 80 S CA -0.563 57.610 58.200 -0.046 0.000 1.045 80 S CB 0.914 64.087 63.200 -0.044 0.000 0.918 80 S HN 0.764 nan 8.310 nan 0.000 0.505 81 c N 3.257 121.727 118.600 -0.217 0.000 2.422 81 c HA -0.052 4.518 4.570 0.000 0.000 0.279 81 c C 3.059 176.896 174.090 -0.423 0.000 1.305 81 c CA 1.207 57.257 56.329 -0.465 0.000 1.757 81 c CB -1.766 40.126 42.510 -1.030 0.000 1.962 81 c HN 1.028 nan 8.230 nan 0.000 0.499 82 S N 1.232 116.770 115.700 -0.271 0.000 2.469 82 S HA -0.071 4.399 4.470 0.000 0.000 0.238 82 S C 1.755 176.317 174.600 -0.063 0.000 0.998 82 S CA 1.403 59.523 58.200 -0.133 0.000 0.957 82 S CB -0.249 62.906 63.200 -0.076 0.000 0.764 82 S HN 0.614 nan 8.310 nan 0.000 0.514 83 A N 0.990 123.773 122.820 -0.061 0.000 2.119 83 A HA 0.380 4.700 4.320 0.000 0.000 0.216 83 A C 1.835 179.418 177.584 -0.001 0.000 1.152 83 A CA 0.500 52.526 52.037 -0.019 0.000 0.708 83 A CB -0.442 18.552 19.000 -0.010 0.000 0.805 83 A HN 0.603 nan 8.150 nan 0.000 0.460 84 L N -0.544 120.676 121.223 -0.005 0.000 2.645 84 L HA 0.157 4.497 4.340 0.000 0.000 0.234 84 L C 0.381 177.292 176.870 0.070 0.000 1.165 84 L CA -0.161 54.706 54.840 0.045 0.000 0.944 84 L CB 0.179 42.293 42.059 0.092 0.000 1.149 84 L HN 0.173 nan 8.230 nan 0.000 0.446 85 L N -0.204 121.050 121.223 0.051 0.000 3.267 85 L HA 0.299 4.639 4.340 0.000 0.000 0.289 85 L C 0.318 177.213 176.870 0.042 0.000 1.260 85 L CA 0.295 55.176 54.840 0.069 0.000 1.034 85 L CB 0.198 42.313 42.059 0.093 0.000 1.413 85 L HN 0.250 nan 8.230 nan 0.000 0.594 86 Q N -1.221 118.598 119.800 0.032 0.000 2.205 86 Q HA 0.236 4.576 4.340 0.000 0.000 0.249 86 Q C 0.139 176.162 176.000 0.038 0.000 0.948 86 Q CA -0.680 55.139 55.803 0.026 0.000 0.895 86 Q CB 1.462 30.212 28.738 0.019 0.000 1.249 86 Q HN -0.091 nan 8.270 nan 0.000 0.458 87 D N 0.334 120.747 120.400 0.021 0.000 2.178 87 D HA -0.102 4.538 4.640 0.000 0.000 0.202 87 D C 0.015 176.354 176.300 0.066 0.000 0.974 87 D CA 1.016 55.020 54.000 0.007 0.000 0.841 87 D CB 0.148 40.922 40.800 -0.043 0.000 0.953 87 D HN 0.337 nan 8.370 nan 0.000 0.478 88 N N 0.993 119.726 118.700 0.056 0.000 2.414 88 N HA 0.047 4.787 4.740 0.000 0.000 0.256 88 N C 0.752 176.302 175.510 0.067 0.000 1.029 88 N CA -0.145 52.948 53.050 0.071 0.000 0.948 88 N CB 0.826 39.334 38.487 0.034 0.000 1.102 88 N HN 0.114 nan 8.380 nan 0.000 0.496 89 I N 1.216 121.835 120.570 0.081 0.000 3.812 89 I HA 0.209 4.380 4.170 0.000 0.000 0.320 89 I C 1.571 177.690 176.117 0.004 0.000 1.276 89 I CA -0.251 61.060 61.300 0.018 0.000 1.164 89 I CB 0.014 37.971 38.000 -0.071 0.000 1.009 89 I HN 0.312 nan 8.210 nan 0.000 0.431 90 A N 2.275 125.094 122.820 -0.001 0.000 1.917 90 A HA -0.264 4.056 4.320 0.000 0.000 0.219 90 A C 1.745 179.312 177.584 -0.030 0.000 1.182 90 A CA 2.580 54.601 52.037 -0.027 0.000 0.633 90 A CB -0.765 18.224 19.000 -0.019 0.000 0.819 90 A HN 0.515 nan 8.150 nan 0.000 0.448 91 D N -0.139 120.257 120.400 -0.007 0.000 2.117 91 D HA 0.045 4.685 4.640 0.000 0.000 0.198 91 D C 2.157 178.462 176.300 0.009 0.000 0.982 91 D CA 1.498 55.496 54.000 -0.002 0.000 0.828 91 D CB -0.293 40.513 40.800 0.009 0.000 0.967 91 D HN 0.465 nan 8.370 nan 0.000 0.464 92 A N 0.310 123.155 122.820 0.041 0.000 1.897 92 A HA -0.081 4.240 4.320 0.000 0.000 0.215 92 A C 2.353 180.000 177.584 0.106 0.000 1.181 92 A CA 0.837 52.946 52.037 0.119 0.000 0.620 92 A CB -0.683 18.404 19.000 0.146 0.000 0.821 92 A HN 0.135 nan 8.150 nan 0.000 0.443 93 V N -0.056 119.885 119.914 0.045 0.000 2.343 93 V HA -0.244 3.876 4.120 0.000 0.000 0.247 93 V C 3.031 178.928 176.094 -0.327 0.000 1.051 93 V CA 1.911 64.091 62.300 -0.201 0.000 1.036 93 V CB -1.117 30.574 31.823 -0.220 0.000 0.654 93 V HN 0.600 nan 8.190 nan 0.000 0.451 94 A N -1.279 121.417 122.820 -0.206 0.000 1.969 94 A HA -0.267 4.053 4.320 0.000 0.000 0.218 94 A C 2.385 179.863 177.584 -0.177 0.000 1.169 94 A CA 1.921 53.838 52.037 -0.200 0.000 0.635 94 A CB -1.023 17.911 19.000 -0.110 0.000 0.810 94 A HN 0.622 nan 8.150 nan 0.000 0.445 95 c N -1.199 117.325 118.600 -0.128 0.000 2.457 95 c HA 0.053 4.624 4.570 0.000 0.000 0.278 95 c C 2.413 176.364 174.090 -0.231 0.000 1.309 95 c CA 1.091 57.361 56.329 -0.099 0.000 1.735 95 c CB -1.268 41.237 42.510 -0.008 0.000 1.992 95 c HN 0.555 nan 8.230 nan 0.000 0.493 96 L N 1.601 122.633 121.223 -0.319 0.000 2.056 96 L HA -0.029 4.311 4.340 0.000 0.000 0.207 96 L C 2.494 179.108 176.870 -0.427 0.000 1.078 96 L CA 1.909 56.469 54.840 -0.467 0.000 0.749 96 L CB -0.943 40.638 42.059 -0.797 0.000 0.901 96 L HN 0.290 nan 8.230 nan 0.000 0.433 97 K N -0.875 119.241 120.400 -0.473 0.000 2.152 97 K HA -0.239 4.081 4.320 0.000 0.000 0.206 97 K C 2.206 178.754 176.600 -0.087 0.000 1.048 97 K CA 1.500 57.533 56.287 -0.424 0.000 0.933 97 K CB -0.117 31.935 32.500 -0.746 0.000 0.721 97 K HN 0.170 nan 8.250 nan 0.000 0.447 98 R N 0.890 121.308 120.500 -0.138 0.000 2.090 98 R HA -0.053 4.287 4.340 0.000 0.000 0.228 98 R C 1.785 178.016 176.300 -0.116 0.000 1.110 98 R CA 1.055 57.130 56.100 -0.042 0.000 0.973 98 R CB -0.425 29.879 30.300 0.007 0.000 0.869 98 R HN -0.075 nan 8.270 nan 0.000 0.440 99 V N 0.800 120.446 119.914 -0.447 0.000 2.295 99 V HA -0.224 3.896 4.120 0.000 0.000 0.246 99 V C 2.268 178.215 176.094 -0.246 0.000 1.049 99 V CA 1.825 63.641 62.300 -0.808 0.000 1.024 99 V CB -0.491 30.742 31.823 -0.984 0.000 0.648 99 V HN 0.452 nan 8.190 nan 0.000 0.447 100 V N -1.636 118.214 119.914 -0.105 0.000 2.970 100 V HA -0.029 4.091 4.120 0.000 0.000 0.260 100 V C 2.171 178.288 176.094 0.038 0.000 1.100 100 V CA 1.317 63.620 62.300 0.004 0.000 1.122 100 V CB -0.963 30.935 31.823 0.125 0.000 0.721 100 V HN 0.395 nan 8.190 nan 0.000 0.483 101 R N 0.344 120.886 120.500 0.070 0.000 2.307 101 R HA 0.082 4.422 4.340 0.000 0.000 0.199 101 R C 0.420 176.753 176.300 0.055 0.000 1.000 101 R CA 0.299 56.438 56.100 0.064 0.000 1.023 101 R CB -0.161 30.195 30.300 0.094 0.000 0.908 101 R HN 0.543 nan 8.270 nan 0.000 0.473 102 D N 0.042 120.488 120.400 0.076 0.000 2.371 102 D HA 0.015 4.655 4.640 0.000 0.000 0.242 102 D C -1.209 175.116 176.300 0.041 0.000 1.218 102 D CA -1.673 52.383 54.000 0.093 0.000 0.945 102 D CB 0.670 41.574 40.800 0.173 0.000 1.137 102 D HN -0.134 nan 8.370 nan 0.000 0.464 103 P HA -0.213 nan 4.420 nan 0.000 0.216 103 P C 1.058 178.357 177.300 -0.001 0.000 1.157 103 P CA 1.375 64.481 63.100 0.010 0.000 0.880 103 P CB 0.226 31.931 31.700 0.008 0.000 0.791 104 Q N -0.547 119.256 119.800 0.004 0.000 2.437 104 Q HA 0.029 4.370 4.340 0.000 0.000 0.210 104 Q C 1.215 177.193 176.000 -0.038 0.000 0.972 104 Q CA 0.699 56.498 55.803 -0.007 0.000 0.903 104 Q CB -0.505 28.236 28.738 0.005 0.000 0.967 104 Q HN 0.249 nan 8.270 nan 0.000 0.486 105 G N 1.113 109.887 108.800 -0.044 0.000 2.574 105 G HA2 -0.382 3.578 3.960 0.000 0.000 0.282 105 G HA3 -0.382 3.578 3.960 0.000 0.000 0.282 105 G C 0.489 175.295 174.900 -0.157 0.000 1.257 105 G CA 0.133 45.175 45.100 -0.097 0.000 0.956 105 G HN 0.440 nan 8.290 nan 0.000 0.560 106 I N 0.974 121.342 120.570 -0.336 0.000 2.567 106 I HA -0.058 4.112 4.170 0.000 0.000 0.257 106 I C 2.683 178.511 176.117 -0.481 0.000 1.184 106 I CA 1.519 62.483 61.300 -0.560 0.000 1.451 106 I CB -0.166 37.120 38.000 -1.189 0.000 1.089 106 I HN 0.495 nan 8.210 nan 0.000 0.441 107 R N 0.503 120.825 120.500 -0.297 0.000 2.377 107 R HA -0.093 4.247 4.340 0.000 0.000 0.207 107 R C 2.089 178.432 176.300 0.071 0.000 1.075 107 R CA 0.709 56.827 56.100 0.029 0.000 1.035 107 R CB -0.332 30.024 30.300 0.094 0.000 0.857 107 R HN 0.434 nan 8.270 nan 0.000 0.475 108 A N 0.449 123.278 122.820 0.015 0.000 1.898 108 A HA -0.093 4.227 4.320 0.000 0.000 0.216 108 A C 0.527 178.110 177.584 -0.002 0.000 1.181 108 A CA 0.784 52.825 52.037 0.007 0.000 0.620 108 A CB -0.180 18.805 19.000 -0.024 0.000 0.819 108 A HN 0.293 nan 8.150 nan 0.000 0.442 109 H N 0.714 119.812 119.070 0.047 0.000 2.934 109 H HA 0.199 4.755 4.556 0.000 0.000 0.273 109 H C 1.551 177.003 175.328 0.206 0.000 1.121 109 H CA 0.463 56.588 56.048 0.128 0.000 1.451 109 H CB 1.062 30.903 29.762 0.131 0.000 1.469 109 H HN 0.291 nan 8.280 nan 0.000 0.476 110 V N 1.674 121.712 119.914 0.207 0.000 2.594 110 V HA -0.192 3.928 4.120 0.000 0.000 0.253 110 V C 2.174 178.365 176.094 0.161 0.000 1.069 110 V CA 1.634 64.032 62.300 0.165 0.000 1.082 110 V CB -0.703 31.177 31.823 0.094 0.000 0.680 110 V HN 0.694 nan 8.190 nan 0.000 0.469 111 A N -0.110 122.838 122.820 0.213 0.000 1.902 111 A HA -0.200 4.121 4.320 0.000 0.000 0.217 111 A C 1.933 179.612 177.584 0.159 0.000 1.181 111 A CA 1.760 53.905 52.037 0.181 0.000 0.623 111 A CB -1.129 18.035 19.000 0.272 0.000 0.818 111 A HN 0.901 nan 8.150 nan 0.000 0.443 112 W N 0.469 121.816 121.300 0.078 0.000 2.402 112 W HA -0.073 4.588 4.660 0.000 0.000 0.286 112 W C 2.233 178.730 176.519 -0.037 0.000 1.221 112 W CA 1.455 58.813 57.345 0.021 0.000 1.257 112 W CB -0.019 29.456 29.460 0.025 0.000 1.120 112 W HN 0.189 nan 8.180 nan 0.000 0.551 113 R N 0.049 120.635 120.500 0.143 0.000 2.092 113 R HA -0.122 4.218 4.340 0.000 0.000 0.231 113 R C 1.843 178.004 176.300 -0.232 0.000 1.119 113 R CA 1.523 57.578 56.100 -0.075 0.000 0.970 113 R CB -0.476 29.903 30.300 0.131 0.000 0.864 113 R HN 0.231 nan 8.270 nan 0.000 0.440 114 N N 0.155 118.749 118.700 -0.176 0.000 2.173 114 N HA -0.062 4.678 4.740 0.000 0.000 0.184 114 N C 1.470 176.761 175.510 -0.364 0.000 1.025 114 N CA 1.009 53.924 53.050 -0.225 0.000 0.852 114 N CB 0.043 38.428 38.487 -0.170 0.000 0.998 114 N HN 0.060 nan 8.380 nan 0.000 0.427 115 R N -0.477 119.731 120.500 -0.487 0.000 2.312 115 R HA 0.295 4.635 4.340 0.000 0.000 0.205 115 R C 1.132 177.114 176.300 -0.529 0.000 0.904 115 R CA 0.074 55.741 56.100 -0.723 0.000 1.052 115 R CB -0.296 29.064 30.300 -1.567 0.000 1.014 115 R HN 0.309 nan 8.270 nan 0.000 0.503 116 c N -0.886 117.353 118.600 -0.602 0.000 2.638 116 c HA 0.194 4.764 4.570 0.000 0.000 0.470 116 c C 1.174 174.750 174.090 -0.858 0.000 1.382 116 c CA -0.501 55.410 56.329 -0.697 0.000 2.604 116 c CB -0.154 41.796 42.510 -0.934 0.000 2.937 116 c HN 0.363 nan 8.230 nan 0.000 0.556 117 Q N 2.143 121.119 119.800 -1.374 0.000 2.368 117 Q HA -0.070 4.270 4.340 0.000 0.000 0.331 117 Q C 0.274 175.998 176.000 -0.459 0.000 1.086 117 Q CA 1.233 56.388 55.803 -1.080 0.000 1.031 117 Q CB -0.181 27.997 28.738 -0.933 0.000 1.125 117 Q HN 0.664 nan 8.270 nan 0.000 0.389 118 N N 1.246 119.786 118.700 -0.267 0.000 2.815 118 N HA -0.263 4.478 4.740 0.000 0.000 0.247 118 N C -0.864 174.574 175.510 -0.120 0.000 1.030 118 N CA 0.978 53.944 53.050 -0.141 0.000 0.881 118 N CB -0.394 38.022 38.487 -0.119 0.000 1.134 118 N HN 0.559 nan 8.380 nan 0.000 0.582 119 R N 0.490 120.902 120.500 -0.146 0.000 2.797 119 R HA 0.320 4.660 4.340 0.000 0.000 0.251 119 R C -0.490 175.794 176.300 -0.028 0.000 1.107 119 R CA -0.836 55.213 56.100 -0.085 0.000 1.084 119 R CB 0.721 30.961 30.300 -0.099 0.000 1.205 119 R HN -0.026 nan 8.270 nan 0.000 0.515 120 D N 1.376 121.782 120.400 0.009 0.000 2.348 120 D HA 0.088 4.728 4.640 0.000 0.000 0.253 120 D C 0.158 176.529 176.300 0.117 0.000 1.161 120 D CA 0.071 54.099 54.000 0.046 0.000 0.876 120 D CB 1.368 42.187 40.800 0.032 0.000 1.160 120 D HN 0.381 nan 8.370 nan 0.000 0.459 121 V N 1.664 121.676 119.914 0.164 0.000 3.111 121 V HA 0.293 4.413 4.120 0.000 0.000 0.343 121 V C 1.233 177.527 176.094 0.335 0.000 1.417 121 V CA -0.452 62.065 62.300 0.362 0.000 1.142 121 V CB -0.175 31.829 31.823 0.303 0.000 1.114 121 V HN 0.320 nan 8.190 nan 0.000 0.520 122 R N 1.332 121.932 120.500 0.166 0.000 2.307 122 R HA 0.045 4.386 4.340 0.000 0.000 0.199 122 R C 1.932 178.280 176.300 0.079 0.000 1.000 122 R CA 1.268 57.439 56.100 0.119 0.000 1.023 122 R CB -0.314 30.028 30.300 0.070 0.000 0.908 122 R HN 0.819 nan 8.270 nan 0.000 0.473 123 Q N -0.894 118.914 119.800 0.013 0.000 2.269 123 Q HA -0.057 4.284 4.340 0.000 0.000 0.201 123 Q C 0.871 176.814 176.000 -0.094 0.000 0.946 123 Q CA 1.011 56.759 55.803 -0.092 0.000 0.877 123 Q CB -0.311 28.297 28.738 -0.215 0.000 0.963 123 Q HN 0.337 nan 8.270 nan 0.000 0.472 124 Y N 1.177 121.533 120.300 0.093 0.000 2.352 124 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 124 Y C 2.032 177.982 175.900 0.084 0.000 1.136 124 Y CA 1.090 59.258 58.100 0.113 0.000 1.227 124 Y CB 0.260 38.810 38.460 0.149 0.000 0.991 124 Y HN 0.204 nan 8.280 nan 0.000 0.545 125 V N -3.037 116.994 119.914 0.195 0.000 3.380 125 V HA 0.224 4.344 4.120 0.000 0.000 0.307 125 V C 0.294 176.435 176.094 0.078 0.000 1.434 125 V CA -0.454 61.921 62.300 0.126 0.000 1.075 125 V CB -0.252 31.643 31.823 0.120 0.000 0.954 125 V HN -0.033 nan 8.190 nan 0.000 0.444 126 Q N 2.161 121.997 119.800 0.060 0.000 2.263 126 Q HA 0.443 4.783 4.340 0.000 0.000 0.289 126 Q C 1.425 177.443 176.000 0.030 0.000 1.061 126 Q CA 1.637 57.461 55.803 0.035 0.000 0.927 126 Q CB 0.299 29.045 28.738 0.014 0.000 1.154 126 Q HN 1.155 nan 8.270 nan 0.000 0.378 127 G N 2.582 111.398 108.800 0.027 0.000 2.175 127 G HA2 -0.345 3.615 3.960 0.000 0.000 0.265 127 G HA3 -0.345 3.615 3.960 0.000 0.000 0.265 127 G C 0.841 175.757 174.900 0.026 0.000 0.979 127 G CA 0.428 45.541 45.100 0.023 0.000 0.663 127 G HN 0.720 nan 8.290 nan 0.000 0.533 128 c N 0.167 118.786 118.600 0.032 0.000 2.539 128 c HA 0.482 5.052 4.570 0.000 0.000 0.268 128 c C 2.464 176.571 174.090 0.028 0.000 1.395 128 c CA 0.874 57.222 56.329 0.031 0.000 1.757 128 c CB -1.060 41.473 42.510 0.038 0.000 1.851 128 c HN 2.022 nan 8.230 nan 0.000 0.545 129 G N 0.912 109.728 108.800 0.027 0.000 2.153 129 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 129 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 129 G C 0.195 175.110 174.900 0.026 0.000 0.994 129 G CA 0.659 45.773 45.100 0.024 0.000 0.698 129 G HN 0.822 nan 8.290 nan 0.000 0.521 130 V N 0.000 119.933 119.914 0.031 0.000 2.409 130 V HA 0.000 4.120 4.120 0.000 0.000 0.244 130 V CA 0.000 62.320 62.300 0.034 0.000 1.235 130 V CB 0.000 31.846 31.823 0.039 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556