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 2bsq_1_G DATA FIRST_RESID 2 DATA SEQUENCE ASVVIRNLSE ATHNAIKFRA RAAGRSTEAE IRLILDNIAK AQQTVRLGSM DATA SEQUENCE LASIGQEIGG VELEDVRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 S N -1.265 114.438 115.700 0.003 0.000 2.634 3 S HA 0.873 5.343 4.470 0.000 0.000 0.296 3 S C -0.871 173.731 174.600 0.004 0.000 1.104 3 S CA 0.052 58.254 58.200 0.004 0.000 0.920 3 S CB 1.799 65.001 63.200 0.003 0.000 1.111 3 S HN 2.120 nan 8.310 nan 0.000 0.493 4 V N -1.182 118.734 119.914 0.004 0.000 3.023 4 V HA 0.813 4.933 4.120 0.000 0.000 0.294 4 V C -1.153 174.943 176.094 0.003 0.000 1.324 4 V CA -0.801 61.501 62.300 0.003 0.000 0.979 4 V CB 1.194 33.020 31.823 0.004 0.000 1.093 4 V HN 0.691 nan 8.190 nan 0.000 0.434 5 V N 5.308 125.222 119.914 -0.001 0.000 2.417 5 V HA 0.728 4.848 4.120 0.000 0.000 0.291 5 V C -0.839 175.251 176.094 -0.007 0.000 1.024 5 V CA -0.496 61.802 62.300 -0.004 0.000 0.861 5 V CB 1.484 33.303 31.823 -0.006 0.000 0.985 5 V HN 0.831 nan 8.190 nan 0.000 0.436 6 I N 7.753 128.318 120.570 -0.010 0.000 2.307 6 I HA 0.506 4.676 4.170 0.000 0.000 0.287 6 I C 0.561 176.661 176.117 -0.028 0.000 1.054 6 I CA 0.150 61.442 61.300 -0.013 0.000 1.218 6 I CB 0.867 38.864 38.000 -0.004 0.000 1.398 6 I HN 0.576 nan 8.210 nan 0.000 0.475 7 R N 4.714 125.199 120.500 -0.025 0.000 2.532 7 R HA 0.445 4.785 4.340 0.000 0.000 0.272 7 R C 0.148 176.429 176.300 -0.032 0.000 1.032 7 R CA -0.697 55.383 56.100 -0.033 0.000 1.089 7 R CB 0.511 30.797 30.300 -0.024 0.000 1.098 7 R HN 0.466 nan 8.270 nan 0.000 0.526 8 N N 1.007 119.683 118.700 -0.040 0.000 2.708 8 N HA -0.206 4.534 4.740 0.000 0.000 0.255 8 N C -1.405 174.085 175.510 -0.032 0.000 1.046 8 N CA 0.665 53.695 53.050 -0.033 0.000 0.715 8 N CB -0.655 37.819 38.487 -0.020 0.000 0.895 8 N HN 0.497 nan 8.380 nan 0.000 0.545 9 L N 1.241 122.433 121.223 -0.053 0.000 2.265 9 L HA 0.252 4.592 4.340 0.000 0.000 0.289 9 L C 0.673 177.524 176.870 -0.030 0.000 1.033 9 L CA -0.507 54.309 54.840 -0.039 0.000 0.814 9 L CB 0.993 43.014 42.059 -0.063 0.000 1.203 9 L HN 0.354 nan 8.230 nan 0.000 0.423 10 S N 2.907 118.609 115.700 0.002 0.000 2.558 10 S HA -0.003 4.468 4.470 0.000 0.000 0.293 10 S C 1.002 175.632 174.600 0.050 0.000 1.292 10 S CA -0.503 57.706 58.200 0.016 0.000 1.063 10 S CB 0.874 64.085 63.200 0.019 0.000 0.831 10 S HN 0.664 nan 8.310 nan 0.000 0.499 11 E N 2.828 123.059 120.200 0.051 0.000 2.171 11 E HA -0.188 4.162 4.350 0.000 0.000 0.197 11 E C 2.261 178.926 176.600 0.108 0.000 0.997 11 E CA 1.492 57.956 56.400 0.106 0.000 0.810 11 E CB -0.947 28.797 29.700 0.074 0.000 0.738 11 E HN 0.858 nan 8.360 nan 0.000 0.467 12 A N 1.207 124.063 122.820 0.060 0.000 1.835 12 A HA -0.189 4.131 4.320 0.000 0.000 0.215 12 A C 2.522 180.136 177.584 0.050 0.000 1.199 12 A CA 2.380 54.440 52.037 0.037 0.000 0.615 12 A CB -1.182 17.828 19.000 0.017 0.000 0.838 12 A HN 0.267 nan 8.150 nan 0.000 0.444 13 T N -1.016 113.573 114.554 0.059 0.000 2.665 13 T HA -0.236 4.114 4.350 0.000 0.000 0.268 13 T C 1.840 176.606 174.700 0.110 0.000 1.035 13 T CA 1.649 63.790 62.100 0.067 0.000 1.151 13 T CB -0.617 68.289 68.868 0.063 0.000 0.862 13 T HN 0.657 nan 8.240 nan 0.000 0.438 14 H N 1.272 120.352 119.070 0.017 0.000 2.290 14 H HA -0.120 4.436 4.556 0.000 0.000 0.298 14 H C 2.148 177.498 175.328 0.036 0.000 1.087 14 H CA 1.606 57.669 56.048 0.024 0.000 1.291 14 H CB 0.007 29.780 29.762 0.018 0.000 1.369 14 H HN 0.209 nan 8.280 nan 0.000 0.492 15 N N 0.618 119.321 118.700 0.004 0.000 2.166 15 N HA -0.112 4.628 4.740 0.000 0.000 0.186 15 N C 1.999 177.511 175.510 0.003 0.000 1.019 15 N CA 1.077 54.097 53.050 -0.050 0.000 0.856 15 N CB -0.571 37.914 38.487 -0.003 0.000 0.993 15 N HN 0.422 nan 8.380 nan 0.000 0.426 16 A N 1.394 124.225 122.820 0.019 0.000 1.908 16 A HA -0.108 4.212 4.320 0.000 0.000 0.218 16 A C 2.048 179.691 177.584 0.099 0.000 1.181 16 A CA 1.026 53.089 52.037 0.044 0.000 0.627 16 A CB -0.426 18.588 19.000 0.022 0.000 0.818 16 A HN 0.140 nan 8.150 nan 0.000 0.445 17 I N -0.379 120.220 120.570 0.049 0.000 2.439 17 I HA -0.150 4.020 4.170 0.000 0.000 0.251 17 I C 2.216 178.337 176.117 0.006 0.000 1.139 17 I CA 1.238 62.562 61.300 0.040 0.000 1.438 17 I CB -1.178 36.848 38.000 0.043 0.000 1.085 17 I HN 0.357 nan 8.210 nan 0.000 0.427 18 K N 0.403 120.767 120.400 -0.059 0.000 2.026 18 K HA -0.204 4.116 4.320 0.000 0.000 0.208 18 K C 2.200 178.801 176.600 0.002 0.000 1.048 18 K CA 1.410 57.650 56.287 -0.078 0.000 0.929 18 K CB -0.393 32.016 32.500 -0.151 0.000 0.713 18 K HN 0.117 nan 8.250 nan 0.000 0.439 19 F N 2.249 122.156 119.950 -0.072 0.000 2.065 19 F HA -0.275 4.252 4.527 0.000 0.000 0.298 19 F C 2.596 178.376 175.800 -0.033 0.000 1.112 19 F CA 1.682 59.655 58.000 -0.045 0.000 1.212 19 F CB -0.220 38.759 39.000 -0.036 0.000 0.975 19 F HN -0.070 nan 8.300 nan 0.000 0.476 20 R N 0.323 120.893 120.500 0.117 0.000 2.094 20 R HA -0.241 4.099 4.340 0.000 0.000 0.239 20 R C 2.389 178.636 176.300 -0.089 0.000 1.137 20 R CA 1.705 57.819 56.100 0.024 0.000 0.943 20 R CB -0.904 29.444 30.300 0.080 0.000 0.850 20 R HN 0.435 nan 8.270 nan 0.000 0.433 21 A N 1.221 124.005 122.820 -0.061 0.000 1.851 21 A HA -0.222 4.098 4.320 0.000 0.000 0.216 21 A C 2.219 179.735 177.584 -0.114 0.000 1.195 21 A CA 1.798 53.794 52.037 -0.069 0.000 0.622 21 A CB -0.625 18.347 19.000 -0.046 0.000 0.831 21 A HN 0.414 nan 8.150 nan 0.000 0.444 22 R N -0.621 119.787 120.500 -0.152 0.000 2.097 22 R HA -0.188 4.152 4.340 0.000 0.000 0.236 22 R C 2.524 178.687 176.300 -0.228 0.000 1.135 22 R CA 1.498 57.491 56.100 -0.179 0.000 0.934 22 R CB -0.746 29.437 30.300 -0.196 0.000 0.846 22 R HN 0.528 nan 8.270 nan 0.000 0.431 23 A N 1.384 123.979 122.820 -0.375 0.000 1.917 23 A HA -0.174 4.146 4.320 0.000 0.000 0.219 23 A C 2.268 179.742 177.584 -0.183 0.000 1.182 23 A CA 1.959 53.786 52.037 -0.350 0.000 0.633 23 A CB -0.651 18.052 19.000 -0.495 0.000 0.819 23 A HN 0.465 nan 8.150 nan 0.000 0.448 24 A N -1.849 120.886 122.820 -0.143 0.000 2.235 24 A HA 0.407 4.727 4.320 0.000 0.000 0.208 24 A C 1.751 179.294 177.584 -0.068 0.000 1.172 24 A CA 1.177 53.165 52.037 -0.083 0.000 0.786 24 A CB -1.106 17.859 19.000 -0.058 0.000 0.804 24 A HN 2.019 nan 8.150 nan 0.000 0.479 25 G N -0.165 108.586 108.800 -0.081 0.000 2.160 25 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 25 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 25 G C 0.158 175.030 174.900 -0.048 0.000 1.022 25 G CA 0.584 45.647 45.100 -0.061 0.000 0.741 25 G HN 1.147 nan 8.290 nan 0.000 0.508 26 R N -1.673 118.797 120.500 -0.050 0.000 2.947 26 R HA 0.810 5.150 4.340 0.000 0.000 0.253 26 R C 0.385 176.665 176.300 -0.034 0.000 1.208 26 R CA -0.186 55.893 56.100 -0.035 0.000 1.012 26 R CB 0.411 30.696 30.300 -0.026 0.000 1.267 26 R HN 0.706 nan 8.270 nan 0.000 0.473 27 S N -0.724 114.963 115.700 -0.022 0.000 2.632 27 S HA 0.119 4.589 4.470 0.000 0.000 0.267 27 S C 0.690 175.283 174.600 -0.012 0.000 1.276 27 S CA -0.235 57.955 58.200 -0.016 0.000 0.998 27 S CB 1.427 64.623 63.200 -0.007 0.000 0.953 27 S HN 0.579 nan 8.310 nan 0.000 0.547 28 T N 0.862 115.411 114.554 -0.008 0.000 2.821 28 T HA -0.090 4.260 4.350 0.000 0.000 0.267 28 T C 1.582 176.292 174.700 0.018 0.000 1.046 28 T CA 1.623 63.725 62.100 0.002 0.000 1.139 28 T CB -0.496 68.377 68.868 0.007 0.000 0.871 28 T HN 0.841 nan 8.240 nan 0.000 0.454 29 E N 0.861 121.073 120.200 0.020 0.000 2.204 29 E HA -0.046 4.304 4.350 0.000 0.000 0.194 29 E C 2.255 178.862 176.600 0.013 0.000 0.989 29 E CA 0.788 57.201 56.400 0.021 0.000 0.824 29 E CB -0.144 29.569 29.700 0.020 0.000 0.756 29 E HN 0.508 nan 8.360 nan 0.000 0.477 30 A N 0.818 123.642 122.820 0.006 0.000 1.970 30 A HA -0.110 4.210 4.320 0.000 0.000 0.216 30 A C 2.031 179.616 177.584 0.002 0.000 1.170 30 A CA 0.865 52.903 52.037 0.002 0.000 0.645 30 A CB -0.217 18.780 19.000 -0.004 0.000 0.816 30 A HN 0.139 nan 8.150 nan 0.000 0.447 31 E N 0.194 120.394 120.200 0.001 0.000 2.072 31 E HA -0.104 4.246 4.350 0.000 0.000 0.191 31 E C 1.927 178.534 176.600 0.011 0.000 0.985 31 E CA 0.958 57.360 56.400 0.003 0.000 0.801 31 E CB -0.270 29.430 29.700 0.000 0.000 0.750 31 E HN 0.698 nan 8.360 nan 0.000 0.452 32 I N 0.384 120.965 120.570 0.018 0.000 2.252 32 I HA -0.235 3.935 4.170 0.000 0.000 0.245 32 I C 2.771 178.898 176.117 0.016 0.000 1.102 32 I CA 0.817 62.130 61.300 0.022 0.000 1.385 32 I CB -0.242 37.776 38.000 0.031 0.000 1.064 32 I HN 0.025 nan 8.210 nan 0.000 0.414 33 R N 1.162 121.669 120.500 0.013 0.000 2.103 33 R HA -0.211 4.129 4.340 0.000 0.000 0.242 33 R C 2.376 178.681 176.300 0.008 0.000 1.142 33 R CA 1.603 57.709 56.100 0.010 0.000 0.960 33 R CB -0.252 30.053 30.300 0.008 0.000 0.858 33 R HN 0.345 nan 8.270 nan 0.000 0.439 34 L N 0.429 121.656 121.223 0.007 0.000 2.005 34 L HA -0.147 4.193 4.340 0.000 0.000 0.207 34 L C 2.352 179.227 176.870 0.007 0.000 1.072 34 L CA 1.300 56.143 54.840 0.005 0.000 0.744 34 L CB -0.236 41.825 42.059 0.003 0.000 0.895 34 L HN 0.300 nan 8.230 nan 0.000 0.433 35 I N -0.147 120.429 120.570 0.010 0.000 2.145 35 I HA -0.405 3.765 4.170 0.000 0.000 0.244 35 I C 2.459 178.583 176.117 0.011 0.000 1.075 35 I CA 1.614 62.921 61.300 0.012 0.000 1.332 35 I CB -0.329 37.681 38.000 0.017 0.000 1.033 35 I HN 0.319 nan 8.210 nan 0.000 0.410 36 L N -0.005 121.225 121.223 0.011 0.000 2.017 36 L HA -0.236 4.104 4.340 0.000 0.000 0.208 36 L C 2.305 179.180 176.870 0.008 0.000 1.073 36 L CA 1.294 56.140 54.840 0.010 0.000 0.745 36 L CB -0.773 41.292 42.059 0.010 0.000 0.894 36 L HN 0.277 nan 8.230 nan 0.000 0.432 37 D N 0.360 120.764 120.400 0.007 0.000 2.106 37 D HA -0.216 4.424 4.640 0.000 0.000 0.191 37 D C 1.850 178.153 176.300 0.005 0.000 0.997 37 D CA 1.619 55.622 54.000 0.005 0.000 0.834 37 D CB -0.464 40.338 40.800 0.004 0.000 0.956 37 D HN 0.445 nan 8.370 nan 0.000 0.448 38 N N 0.212 118.916 118.700 0.005 0.000 2.104 38 N HA -0.111 4.629 4.740 0.000 0.000 0.190 38 N C 2.129 177.642 175.510 0.006 0.000 1.024 38 N CA 0.478 53.532 53.050 0.005 0.000 0.853 38 N CB -0.015 38.476 38.487 0.006 0.000 1.008 38 N HN 0.152 nan 8.380 nan 0.000 0.424 39 I N 1.179 121.753 120.570 0.007 0.000 2.179 39 I HA -0.268 3.902 4.170 0.000 0.000 0.242 39 I C 2.517 178.638 176.117 0.005 0.000 1.088 39 I CA 0.866 62.170 61.300 0.006 0.000 1.357 39 I CB -0.328 37.677 38.000 0.008 0.000 1.051 39 I HN 0.164 nan 8.210 nan 0.000 0.409 40 A N 0.525 123.348 122.820 0.005 0.000 1.908 40 A HA -0.296 4.024 4.320 0.000 0.000 0.218 40 A C 2.362 179.948 177.584 0.004 0.000 1.181 40 A CA 2.090 54.129 52.037 0.004 0.000 0.627 40 A CB -0.607 18.396 19.000 0.004 0.000 0.818 40 A HN 0.369 nan 8.150 nan 0.000 0.445 41 K N -0.383 120.020 120.400 0.004 0.000 2.103 41 K HA -0.111 4.209 4.320 0.000 0.000 0.207 41 K C 2.058 178.660 176.600 0.003 0.000 1.048 41 K CA 1.243 57.532 56.287 0.003 0.000 0.930 41 K CB -0.309 32.193 32.500 0.003 0.000 0.716 41 K HN 0.396 nan 8.250 nan 0.000 0.444 42 A N 0.653 123.475 122.820 0.004 0.000 1.969 42 A HA -0.133 4.187 4.320 0.000 0.000 0.218 42 A C 1.971 179.556 177.584 0.003 0.000 1.169 42 A CA 1.059 53.098 52.037 0.004 0.000 0.635 42 A CB -0.264 18.738 19.000 0.004 0.000 0.810 42 A HN 0.336 nan 8.150 nan 0.000 0.445 43 Q N -0.732 119.070 119.800 0.003 0.000 2.187 43 Q HA -0.079 4.261 4.340 0.000 0.000 0.199 43 Q C 0.885 176.887 176.000 0.003 0.000 0.957 43 Q CA 0.669 56.474 55.803 0.003 0.000 0.857 43 Q CB -0.257 28.483 28.738 0.003 0.000 0.929 43 Q HN 0.734 nan 8.270 nan 0.000 0.453 44 Q N 1.558 121.359 119.800 0.003 0.000 2.546 44 Q HA -0.025 4.315 4.340 0.000 0.000 0.237 44 Q C 0.477 176.478 176.000 0.002 0.000 1.333 44 Q CA 0.379 56.183 55.803 0.002 0.000 0.877 44 Q CB 0.003 28.743 28.738 0.002 0.000 1.629 44 Q HN 0.078 nan 8.270 nan 0.000 0.549 45 T N 0.750 115.305 114.554 0.002 0.000 2.732 45 T HA 0.001 4.351 4.350 0.000 0.000 0.261 45 T C 0.357 175.058 174.700 0.002 0.000 1.040 45 T CA 1.146 63.247 62.100 0.002 0.000 1.145 45 T CB 0.175 69.044 68.868 0.002 0.000 0.866 45 T HN 0.483 nan 8.240 nan 0.000 0.427 46 V N -0.412 119.503 119.914 0.001 0.000 2.769 46 V HA 0.637 4.757 4.120 0.000 0.000 0.312 46 V C -0.718 175.376 176.094 0.001 0.000 1.061 46 V CA -1.412 60.889 62.300 0.001 0.000 0.931 46 V CB 2.159 33.983 31.823 0.001 0.000 1.010 46 V HN 0.025 nan 8.190 nan 0.000 0.433 47 R N 2.335 122.836 120.500 0.001 0.000 2.278 47 R HA 0.357 4.697 4.340 0.000 0.000 0.322 47 R C 0.527 176.828 176.300 0.001 0.000 1.058 47 R CA -0.662 55.439 56.100 0.001 0.000 0.991 47 R CB 1.417 31.718 30.300 0.001 0.000 1.140 47 R HN 0.802 nan 8.270 nan 0.000 0.518 48 L N 3.083 124.306 121.223 0.001 0.000 2.021 48 L HA -0.187 4.153 4.340 0.000 0.000 0.215 48 L C 2.031 178.901 176.870 0.001 0.000 1.074 48 L CA 2.405 57.245 54.840 0.001 0.000 0.760 48 L CB -0.724 41.335 42.059 0.001 0.000 0.889 48 L HN 0.766 nan 8.230 nan 0.000 0.433 49 G N -1.960 106.841 108.800 0.001 0.000 2.666 49 G HA2 -0.304 3.656 3.960 0.000 0.000 0.215 49 G HA3 -0.304 3.656 3.960 0.000 0.000 0.215 49 G C 1.574 176.474 174.900 0.001 0.000 1.294 49 G CA 1.028 46.128 45.100 0.001 0.000 0.811 49 G HN 0.447 nan 8.290 nan 0.000 0.594 50 S N 0.050 115.750 115.700 0.001 0.000 2.400 50 S HA -0.214 4.257 4.470 0.000 0.000 0.234 50 S C 2.272 176.873 174.600 0.001 0.000 1.049 50 S CA 1.590 59.791 58.200 0.001 0.000 1.039 50 S CB -0.297 62.903 63.200 0.001 0.000 0.856 50 S HN 0.308 nan 8.310 nan 0.000 0.465 51 M N 1.048 120.649 119.600 0.001 0.000 2.067 51 M HA -0.041 4.439 4.480 0.000 0.000 0.260 51 M C 1.917 178.217 176.300 0.001 0.000 1.069 51 M CA 1.656 56.957 55.300 0.001 0.000 1.117 51 M CB -1.074 31.527 32.600 0.001 0.000 1.334 51 M HN 0.323 nan 8.290 nan 0.000 0.407 52 L N -0.398 120.825 121.223 0.001 0.000 2.093 52 L HA -0.147 4.193 4.340 0.000 0.000 0.208 52 L C 2.639 179.510 176.870 0.000 0.000 1.085 52 L CA 0.975 55.815 54.840 0.001 0.000 0.755 52 L CB -1.025 41.034 42.059 0.001 0.000 0.904 52 L HN 0.308 nan 8.230 nan 0.000 0.435 53 A N -0.098 122.722 122.820 0.000 0.000 1.873 53 A HA -0.257 4.063 4.320 0.000 0.000 0.218 53 A C 2.522 180.106 177.584 0.000 0.000 1.193 53 A CA 2.347 54.384 52.037 0.000 0.000 0.629 53 A CB -0.822 18.178 19.000 0.000 0.000 0.826 53 A HN 0.391 nan 8.150 nan 0.000 0.447 54 S N 0.108 115.808 115.700 0.000 0.000 2.369 54 S HA -0.214 4.256 4.470 0.000 0.000 0.225 54 S C 1.849 176.449 174.600 0.000 0.000 1.043 54 S CA 1.697 59.897 58.200 0.000 0.000 1.074 54 S CB -0.588 62.613 63.200 0.000 0.000 0.962 54 S HN 0.504 nan 8.310 nan 0.000 0.433 55 I N 1.772 122.342 120.570 0.000 0.000 2.113 55 I HA -0.233 3.937 4.170 0.000 0.000 0.242 55 I C 2.750 178.867 176.117 0.000 0.000 1.064 55 I CA 1.910 63.210 61.300 0.000 0.000 1.320 55 I CB -2.232 35.768 38.000 0.000 0.000 1.028 55 I HN 0.405 nan 8.210 nan 0.000 0.406 56 G N 0.675 109.476 108.800 0.000 0.000 2.514 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 56 G C 1.491 176.391 174.900 0.000 0.000 1.198 56 G CA 0.522 45.622 45.100 0.000 0.000 0.780 56 G HN 0.392 nan 8.290 nan 0.000 0.565 57 Q N 0.100 119.900 119.800 0.000 0.000 2.234 57 Q HA -0.111 4.229 4.340 0.000 0.000 0.206 57 Q C 2.292 178.293 176.000 0.000 0.000 0.980 57 Q CA 1.335 57.138 55.803 0.000 0.000 0.869 57 Q CB -0.266 28.472 28.738 0.000 0.000 0.912 57 Q HN 0.760 nan 8.270 nan 0.000 0.436 58 E N 0.573 120.773 120.200 0.000 0.000 2.107 58 E HA -0.114 4.236 4.350 0.000 0.000 0.191 58 E C 1.719 178.319 176.600 0.000 0.000 0.982 58 E CA 0.803 57.204 56.400 0.000 0.000 0.809 58 E CB 0.098 29.799 29.700 0.000 0.000 0.756 58 E HN 0.497 nan 8.360 nan 0.000 0.459 59 I N -3.924 116.646 120.570 0.000 0.000 3.928 59 I HA 0.422 4.592 4.170 0.000 0.000 0.335 59 I C 0.946 177.063 176.117 0.000 0.000 1.325 59 I CA 0.333 61.633 61.300 0.000 0.000 1.107 59 I CB 0.506 38.507 38.000 0.000 0.000 1.014 59 I HN 0.111 nan 8.210 nan 0.000 0.400 60 G N 1.722 110.522 108.800 0.000 0.000 2.246 60 G HA2 -0.035 3.925 3.960 0.000 0.000 0.273 60 G HA3 -0.035 3.925 3.960 0.000 0.000 0.273 60 G C 0.662 175.563 174.900 0.000 0.000 1.055 60 G CA 0.212 45.312 45.100 0.000 0.000 0.851 60 G HN 1.507 nan 8.290 nan 0.000 0.500 61 G N -2.686 106.114 108.800 0.000 0.000 2.915 61 G HA2 0.385 4.345 3.960 0.000 0.000 0.686 61 G HA3 0.385 4.345 3.960 0.000 0.000 0.686 61 G C 0.195 175.096 174.900 0.000 0.000 1.414 61 G CA 0.278 45.378 45.100 0.000 0.000 1.053 61 G HN 2.284 nan 8.290 nan 0.000 0.598 62 V N -1.558 118.356 119.914 0.000 0.000 2.925 62 V HA 0.931 5.051 4.120 0.000 0.000 0.311 62 V C -0.349 175.745 176.094 0.000 0.000 1.104 62 V CA -1.221 61.079 62.300 0.000 0.000 0.954 62 V CB 2.295 34.118 31.823 0.000 0.000 1.022 62 V HN 0.990 nan 8.190 nan 0.000 0.427 63 E N 2.966 123.166 120.200 0.000 0.000 2.092 63 E HA 0.583 4.933 4.350 0.000 0.000 0.271 63 E C -0.939 175.661 176.600 0.000 0.000 0.919 63 E CA -0.332 56.068 56.400 0.000 0.000 0.760 63 E CB 1.208 30.908 29.700 0.000 0.000 1.106 63 E HN 0.806 nan 8.360 nan 0.000 0.408 64 L N 3.753 124.976 121.223 0.000 0.000 2.305 64 L HA 0.279 4.619 4.340 0.000 0.000 0.281 64 L C 0.374 177.244 176.870 0.000 0.000 1.085 64 L CA -0.884 53.956 54.840 0.000 0.000 0.813 64 L CB 0.756 42.815 42.059 0.000 0.000 1.157 64 L HN 0.461 nan 8.230 nan 0.000 0.436 65 E N 1.857 122.058 120.200 0.000 0.000 2.604 65 E HA -0.163 4.187 4.350 0.000 0.000 0.267 65 E C 0.557 177.157 176.600 0.000 0.000 0.970 65 E CA 0.265 56.665 56.400 0.000 0.000 0.956 65 E CB 0.321 30.021 29.700 0.000 0.000 0.939 65 E HN 0.459 nan 8.360 nan 0.000 0.465 66 D N 1.591 121.991 120.400 0.000 0.000 2.173 66 D HA -0.176 4.464 4.640 0.000 0.000 0.205 66 D C -0.215 176.085 176.300 0.000 0.000 1.002 66 D CA 1.559 55.560 54.000 0.000 0.000 0.881 66 D CB 0.179 40.979 40.800 0.000 0.000 1.062 66 D HN 0.211 nan 8.370 nan 0.000 0.459 67 V N 0.675 120.589 119.914 0.000 0.000 4.660 67 V HA -0.226 3.894 4.120 0.000 0.000 0.398 67 V C 0.522 176.616 176.094 0.000 0.000 0.675 67 V CA 1.253 63.553 62.300 0.000 0.000 1.614 67 V CB -1.206 30.617 31.823 0.000 0.000 1.958 67 V HN 0.665 nan 8.190 nan 0.000 0.477 68 R N 0.810 121.310 120.500 0.000 0.000 2.533 68 R HA 0.426 4.767 4.340 0.000 0.000 0.088 68 R C 0.035 176.335 176.300 0.000 0.000 0.635 68 R CA 0.526 56.626 56.100 0.000 0.000 0.782 68 R CB 0.089 30.389 30.300 0.000 0.000 0.956 68 R HN 1.678 nan 8.270 nan 0.000 0.626 69 G N 0.000 108.800 108.800 0.000 0.000 0.000 69 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 69 G CA 0.000 nan 45.100 nan 0.000 0.000 69 G HN 0.000 nan 8.290 nan 0.000 0.000