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 3nkz_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXERHQHL LSEYQQILTL SEQXLVLATE GNWDALVDLE XTYLKAVEST DATA SEQUENCE ANITISSCSS LXLQDLLREK LRAILDNEIE IKRLLQLRLD RLSDLVG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.578 174.600 -0.037 0.000 1.055 -2 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 -2 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 -1 N N 1.359 120.031 118.700 -0.047 0.000 2.495 -1 N HA 0.748 5.485 4.740 -0.006 0.000 0.294 -1 N C 0.527 175.974 175.510 -0.105 0.000 1.276 -1 N CA -0.213 52.800 53.050 -0.061 0.000 0.973 -1 N CB -0.323 38.130 38.487 -0.057 0.000 1.143 -1 N HN 1.192 nan 8.380 nan 0.000 0.589 3 R N 0.797 121.303 120.500 0.010 0.000 2.081 3 R HA -0.057 4.279 4.340 -0.006 0.000 0.235 3 R C 1.902 178.340 176.300 0.229 0.000 1.131 3 R CA 1.718 57.883 56.100 0.108 0.000 0.960 3 R CB -0.226 30.123 30.300 0.082 0.000 0.856 3 R HN 0.366 nan 8.270 nan 0.000 0.436 4 H N -0.124 118.982 119.070 0.060 0.000 2.357 4 H HA -0.089 4.465 4.556 -0.003 0.000 0.301 4 H C 2.249 177.610 175.328 0.055 0.000 1.082 4 H CA 0.883 56.959 56.048 0.046 0.000 1.342 4 H CB 0.134 29.910 29.762 0.025 0.000 1.389 4 H HN 0.289 nan 8.280 nan 0.000 0.511 5 Q N -0.151 119.763 119.800 0.190 0.000 2.096 5 Q HA -0.215 4.122 4.340 -0.006 0.000 0.204 5 Q C 2.201 178.289 176.000 0.147 0.000 0.982 5 Q CA 1.622 57.505 55.803 0.133 0.000 0.850 5 Q CB -0.087 28.711 28.738 0.101 0.000 0.901 5 Q HN 0.526 nan 8.270 nan 0.000 0.422 6 H N 0.402 119.514 119.070 0.071 0.000 2.326 6 H HA -0.125 4.429 4.556 -0.003 0.000 0.301 6 H C 1.802 177.178 175.328 0.081 0.000 1.081 6 H CA 1.388 57.472 56.048 0.060 0.000 1.334 6 H CB -0.165 29.625 29.762 0.047 0.000 1.385 6 H HN 0.164 nan 8.280 nan 0.000 0.504 7 L N 0.014 121.280 121.223 0.072 0.000 2.017 7 L HA -0.080 4.256 4.340 -0.006 0.000 0.208 7 L C 2.318 179.236 176.870 0.080 0.000 1.073 7 L CA 1.748 56.616 54.840 0.048 0.000 0.745 7 L CB -1.137 40.982 42.059 0.100 0.000 0.894 7 L HN 0.464 nan 8.230 nan 0.000 0.432 8 L N -0.933 120.327 121.223 0.061 0.000 2.017 8 L HA -0.150 4.186 4.340 -0.006 0.000 0.208 8 L C 2.705 179.615 176.870 0.066 0.000 1.073 8 L CA 2.210 57.084 54.840 0.056 0.000 0.745 8 L CB -1.226 40.851 42.059 0.030 0.000 0.894 8 L HN 0.480 nan 8.230 nan 0.000 0.432 9 S N -0.776 114.942 115.700 0.030 0.000 2.374 9 S HA -0.244 4.223 4.470 -0.006 0.000 0.227 9 S C 1.983 176.563 174.600 -0.033 0.000 1.037 9 S CA 1.541 59.745 58.200 0.008 0.000 1.024 9 S CB -0.536 62.675 63.200 0.018 0.000 0.861 9 S HN 0.616 nan 8.310 nan 0.000 0.456 10 E N -0.077 120.054 120.200 -0.115 0.000 2.110 10 E HA -0.108 4.238 4.350 -0.006 0.000 0.193 10 E C 1.777 178.290 176.600 -0.146 0.000 0.988 10 E CA 1.244 57.535 56.400 -0.182 0.000 0.804 10 E CB -0.472 29.049 29.700 -0.298 0.000 0.745 10 E HN 0.782 nan 8.360 nan 0.000 0.458 11 Y N 1.190 121.436 120.300 -0.091 0.000 2.314 11 Y HA -0.107 4.439 4.550 -0.007 0.000 0.293 11 Y C 2.557 178.436 175.900 -0.034 0.000 1.129 11 Y CA 1.062 59.127 58.100 -0.058 0.000 1.201 11 Y CB 0.105 38.536 38.460 -0.048 0.000 0.999 11 Y HN 0.097 nan 8.280 nan 0.000 0.541 12 Q N -0.174 119.689 119.800 0.105 0.000 2.050 12 Q HA -0.260 4.077 4.340 -0.006 0.000 0.202 12 Q C 2.175 178.193 176.000 0.030 0.000 0.980 12 Q CA 1.760 57.600 55.803 0.061 0.000 0.840 12 Q CB -0.221 28.544 28.738 0.043 0.000 0.898 12 Q HN 0.567 nan 8.270 nan 0.000 0.424 13 Q N 0.335 120.133 119.800 -0.002 0.000 2.014 13 Q HA -0.211 4.125 4.340 -0.006 0.000 0.207 13 Q C 2.178 178.172 176.000 -0.010 0.000 0.993 13 Q CA 1.556 57.350 55.803 -0.015 0.000 0.850 13 Q CB -0.264 28.445 28.738 -0.049 0.000 0.916 13 Q HN 0.439 nan 8.270 nan 0.000 0.417 14 I N 0.230 120.762 120.570 -0.064 0.000 2.163 14 I HA -0.278 3.888 4.170 -0.006 0.000 0.243 14 I C 2.364 178.533 176.117 0.087 0.000 1.085 14 I CA 0.757 62.024 61.300 -0.056 0.000 1.347 14 I CB -0.333 37.534 38.000 -0.221 0.000 1.044 14 I HN 0.234 nan 8.210 nan 0.000 0.408 15 L N 0.415 121.682 121.223 0.073 0.000 2.093 15 L HA -0.156 4.181 4.340 -0.006 0.000 0.208 15 L C 2.427 179.344 176.870 0.077 0.000 1.085 15 L CA 2.030 56.928 54.840 0.096 0.000 0.755 15 L CB -0.872 41.245 42.059 0.095 0.000 0.904 15 L HN 0.113 nan 8.230 nan 0.000 0.435 16 T N -0.499 114.092 114.554 0.061 0.000 2.821 16 T HA -0.104 4.242 4.350 -0.006 0.000 0.267 16 T C 1.916 176.645 174.700 0.049 0.000 1.046 16 T CA 1.576 63.702 62.100 0.044 0.000 1.139 16 T CB -0.166 68.721 68.868 0.033 0.000 0.871 16 T HN 0.270 nan 8.240 nan 0.000 0.454 17 L N 0.573 121.848 121.223 0.087 0.000 2.023 17 L HA -0.070 4.266 4.340 -0.006 0.000 0.205 17 L C 2.840 179.743 176.870 0.055 0.000 1.073 17 L CA 1.177 56.082 54.840 0.108 0.000 0.745 17 L CB -0.671 41.529 42.059 0.235 0.000 0.900 17 L HN 0.281 nan 8.230 nan 0.000 0.435 18 S N 0.115 115.881 115.700 0.110 0.000 2.378 18 S HA -0.319 4.147 4.470 -0.006 0.000 0.229 18 S C 1.814 176.392 174.600 -0.037 0.000 1.052 18 S CA 2.231 60.429 58.200 -0.004 0.000 1.084 18 S CB -0.274 62.992 63.200 0.110 0.000 0.950 18 S HN 0.468 nan 8.310 nan 0.000 0.440 19 E N 1.014 121.213 120.200 -0.001 0.000 2.031 19 E HA -0.115 4.231 4.350 -0.006 0.000 0.193 19 E C 1.468 178.043 176.600 -0.042 0.000 0.994 19 E CA 0.886 57.276 56.400 -0.018 0.000 0.800 19 E CB -0.182 29.517 29.700 -0.001 0.000 0.752 19 E HN 0.699 nan 8.360 nan 0.000 0.447 23 V N 0.658 120.493 119.914 -0.131 0.000 2.453 23 V HA -0.115 4.002 4.120 -0.006 0.000 0.247 23 V C 2.284 178.264 176.094 -0.191 0.000 1.048 23 V CA 2.197 64.418 62.300 -0.133 0.000 1.049 23 V CB -0.127 31.641 31.823 -0.093 0.000 0.672 23 V HN 0.427 nan 8.190 nan 0.000 0.457 24 L N 0.200 121.291 121.223 -0.219 0.000 1.989 24 L HA -0.173 4.163 4.340 -0.006 0.000 0.211 24 L C 2.826 179.383 176.870 -0.521 0.000 1.071 24 L CA 1.863 56.523 54.840 -0.298 0.000 0.749 24 L CB -1.121 40.782 42.059 -0.260 0.000 0.890 24 L HN 0.402 nan 8.230 nan 0.000 0.431 25 A N -0.058 122.395 122.820 -0.611 0.000 1.884 25 A HA -0.263 4.053 4.320 -0.006 0.000 0.219 25 A C 2.261 179.453 177.584 -0.654 0.000 1.197 25 A CA 2.659 54.104 52.037 -0.986 0.000 0.637 25 A CB -1.241 17.442 19.000 -0.528 0.000 0.827 25 A HN 0.453 nan 8.150 nan 0.000 0.450 26 T N 0.795 115.153 114.554 -0.327 0.000 3.139 26 T HA -0.026 4.320 4.350 -0.006 0.000 0.267 26 T C 0.030 174.630 174.700 -0.166 0.000 1.164 26 T CA 1.318 63.315 62.100 -0.173 0.000 1.075 26 T CB -0.452 68.350 68.868 -0.111 0.000 0.904 26 T HN 0.794 nan 8.240 nan 0.000 0.540 27 E N 0.064 120.104 120.200 -0.267 0.000 2.850 27 E HA 0.437 4.784 4.350 -0.006 0.000 0.368 27 E C 0.617 177.070 176.600 -0.246 0.000 1.116 27 E CA -0.384 55.904 56.400 -0.187 0.000 0.787 27 E CB 0.308 29.936 29.700 -0.121 0.000 1.561 27 E HN 0.149 nan 8.360 nan 0.000 0.381 28 G N 3.406 112.030 108.800 -0.293 0.000 2.611 28 G HA2 -0.466 3.490 3.960 -0.006 0.000 0.301 28 G HA3 -0.466 3.490 3.960 -0.006 0.000 0.301 28 G C 0.473 175.127 174.900 -0.409 0.000 1.233 28 G CA 0.307 45.275 45.100 -0.220 0.000 0.993 28 G HN 0.631 nan 8.290 nan 0.000 0.553 29 N N -0.511 118.096 118.700 -0.154 0.000 2.686 29 N HA -0.215 4.521 4.740 -0.006 0.000 0.249 29 N C 0.996 176.442 175.510 -0.108 0.000 1.082 29 N CA 1.665 54.642 53.050 -0.122 0.000 0.725 29 N CB -0.867 37.525 38.487 -0.159 0.000 1.009 29 N HN 0.606 nan 8.380 nan 0.000 0.545 30 W N 0.392 121.682 121.300 -0.016 0.000 2.595 30 W HA -0.114 4.543 4.660 -0.006 0.000 0.257 30 W C 2.019 178.527 176.519 -0.018 0.000 1.267 30 W CA 0.888 58.221 57.345 -0.019 0.000 1.300 30 W CB 0.110 29.560 29.460 -0.017 0.000 1.120 30 W HN 0.374 nan 8.180 nan 0.000 0.618 31 D N -1.726 118.787 120.400 0.189 0.000 2.338 31 D HA 0.004 4.641 4.640 -0.006 0.000 0.208 31 D C 1.974 178.312 176.300 0.063 0.000 0.997 31 D CA 0.945 55.013 54.000 0.114 0.000 0.880 31 D CB -0.904 39.946 40.800 0.083 0.000 0.980 31 D HN -0.074 nan 8.370 nan 0.000 0.509 32 A N 0.297 123.137 122.820 0.034 0.000 2.076 32 A HA -0.033 4.284 4.320 -0.006 0.000 0.220 32 A C 2.108 179.690 177.584 -0.004 0.000 1.160 32 A CA 0.976 53.014 52.037 0.001 0.000 0.653 32 A CB -0.808 18.175 19.000 -0.028 0.000 0.801 32 A HN 0.328 nan 8.150 nan 0.000 0.455 33 L N -0.401 120.827 121.223 0.008 0.000 2.156 33 L HA -0.056 4.281 4.340 -0.006 0.000 0.208 33 L C 2.236 179.123 176.870 0.028 0.000 1.095 33 L CA 1.255 56.097 54.840 0.003 0.000 0.770 33 L CB -0.074 42.013 42.059 0.047 0.000 0.914 33 L HN 0.182 nan 8.230 nan 0.000 0.439 34 V N -0.673 119.273 119.914 0.054 0.000 2.759 34 V HA -0.213 3.903 4.120 -0.006 0.000 0.256 34 V C 1.897 178.013 176.094 0.037 0.000 1.080 34 V CA 1.571 63.902 62.300 0.050 0.000 1.101 34 V CB -0.911 30.945 31.823 0.054 0.000 0.698 34 V HN 0.424 nan 8.190 nan 0.000 0.477 35 D N 0.866 121.284 120.400 0.028 0.000 2.091 35 D HA -0.080 4.556 4.640 -0.006 0.000 0.199 35 D C 2.108 178.426 176.300 0.029 0.000 0.980 35 D CA 1.087 55.102 54.000 0.025 0.000 0.831 35 D CB -0.366 40.444 40.800 0.017 0.000 0.987 35 D HN 0.318 nan 8.370 nan 0.000 0.460 36 L N 0.483 121.719 121.223 0.022 0.000 2.131 36 L HA -0.085 4.251 4.340 -0.006 0.000 0.210 36 L C 1.333 178.243 176.870 0.068 0.000 1.092 36 L CA 0.635 55.495 54.840 0.032 0.000 0.759 36 L CB -0.575 41.485 42.059 0.002 0.000 0.903 36 L HN 0.047 nan 8.230 nan 0.000 0.435 40 Y N 3.068 123.360 120.300 -0.013 0.000 2.114 40 Y HA 0.022 4.569 4.550 -0.005 0.000 0.282 40 Y C 1.918 177.801 175.900 -0.027 0.000 1.165 40 Y CA 1.516 59.603 58.100 -0.021 0.000 1.148 40 Y CB -0.519 37.934 38.460 -0.012 0.000 0.972 40 Y HN 0.222 nan 8.280 nan 0.000 0.504 41 L N -0.176 121.061 121.223 0.023 0.000 2.201 41 L HA -0.189 4.148 4.340 -0.006 0.000 0.212 41 L C 2.178 178.984 176.870 -0.107 0.000 1.105 41 L CA 1.463 56.260 54.840 -0.071 0.000 0.775 41 L CB -0.433 41.648 42.059 0.037 0.000 0.913 41 L HN 0.225 nan 8.230 nan 0.000 0.440 42 K N -0.226 120.132 120.400 -0.069 0.000 2.243 42 K HA 0.027 4.344 4.320 -0.006 0.000 0.201 42 K C 2.192 178.734 176.600 -0.096 0.000 1.051 42 K CA 0.847 57.097 56.287 -0.061 0.000 0.970 42 K CB 0.019 32.504 32.500 -0.025 0.000 0.755 42 K HN 0.203 nan 8.250 nan 0.000 0.465 43 A N 0.982 123.718 122.820 -0.139 0.000 1.897 43 A HA -0.082 4.234 4.320 -0.006 0.000 0.215 43 A C 2.278 179.718 177.584 -0.239 0.000 1.181 43 A CA 1.071 53.006 52.037 -0.170 0.000 0.620 43 A CB -0.500 18.393 19.000 -0.178 0.000 0.821 43 A HN 0.037 nan 8.150 nan 0.000 0.443 44 V N 0.182 119.903 119.914 -0.321 0.000 2.407 44 V HA -0.271 3.845 4.120 -0.006 0.000 0.248 44 V C 2.495 178.471 176.094 -0.196 0.000 1.055 44 V CA 2.288 64.394 62.300 -0.323 0.000 1.049 44 V CB -0.706 30.879 31.823 -0.397 0.000 0.662 44 V HN 0.775 nan 8.190 nan 0.000 0.455 45 E N -0.140 119.975 120.200 -0.141 0.000 2.110 45 E HA -0.228 4.119 4.350 -0.006 0.000 0.193 45 E C 2.374 178.933 176.600 -0.067 0.000 0.988 45 E CA 1.389 57.739 56.400 -0.084 0.000 0.804 45 E CB -0.146 29.520 29.700 -0.055 0.000 0.745 45 E HN 0.522 nan 8.360 nan 0.000 0.458 46 S N -0.975 114.680 115.700 -0.075 0.000 2.428 46 S HA -0.077 4.389 4.470 -0.006 0.000 0.230 46 S C 1.790 176.359 174.600 -0.052 0.000 1.014 46 S CA 1.478 59.657 58.200 -0.036 0.000 0.957 46 S CB -0.141 63.044 63.200 -0.025 0.000 0.784 46 S HN 0.328 nan 8.310 nan 0.000 0.499 47 T N 1.663 116.140 114.554 -0.129 0.000 2.809 47 T HA 0.173 4.519 4.350 -0.006 0.000 0.260 47 T C 2.134 176.788 174.700 -0.076 0.000 1.039 47 T CA 1.020 63.028 62.100 -0.153 0.000 1.141 47 T CB -0.604 68.076 68.868 -0.313 0.000 0.869 47 T HN 0.462 nan 8.240 nan 0.000 0.437 48 A N 2.538 125.311 122.820 -0.079 0.000 1.940 48 A HA -0.174 4.143 4.320 -0.006 0.000 0.219 48 A C 2.197 179.776 177.584 -0.008 0.000 1.176 48 A CA 1.487 53.501 52.037 -0.039 0.000 0.631 48 A CB -0.652 18.321 19.000 -0.045 0.000 0.814 48 A HN 0.354 nan 8.150 nan 0.000 0.446 49 N N 0.113 118.810 118.700 -0.004 0.000 2.381 49 N HA -0.064 4.673 4.740 -0.006 0.000 0.182 49 N C 1.564 177.098 175.510 0.040 0.000 1.025 49 N CA 1.022 54.082 53.050 0.017 0.000 0.888 49 N CB -0.420 38.079 38.487 0.020 0.000 0.965 49 N HN 0.606 nan 8.380 nan 0.000 0.438 50 I N 0.962 121.566 120.570 0.057 0.000 2.091 50 I HA -0.329 3.837 4.170 -0.006 0.000 0.239 50 I C 1.928 178.082 176.117 0.061 0.000 1.061 50 I CA 1.557 62.908 61.300 0.086 0.000 1.317 50 I CB -1.000 37.061 38.000 0.101 0.000 1.031 50 I HN 0.194 nan 8.210 nan 0.000 0.401 51 T N 0.967 115.550 114.554 0.048 0.000 2.746 51 T HA -0.118 4.228 4.350 -0.006 0.000 0.267 51 T C 1.919 176.636 174.700 0.028 0.000 1.039 51 T CA 1.278 63.401 62.100 0.038 0.000 1.142 51 T CB -0.474 68.414 68.868 0.033 0.000 0.866 51 T HN 0.252 nan 8.240 nan 0.000 0.444 52 I N 2.299 122.883 120.570 0.023 0.000 2.142 52 I HA -0.196 3.971 4.170 -0.006 0.000 0.240 52 I C 2.973 179.100 176.117 0.017 0.000 1.078 52 I CA 1.677 62.987 61.300 0.017 0.000 1.343 52 I CB -0.606 37.401 38.000 0.012 0.000 1.046 52 I HN 0.370 nan 8.210 nan 0.000 0.405 53 S N -0.375 115.337 115.700 0.020 0.000 2.442 53 S HA -0.100 4.367 4.470 -0.006 0.000 0.236 53 S C 1.827 176.437 174.600 0.015 0.000 1.007 53 S CA 1.261 59.471 58.200 0.016 0.000 0.965 53 S CB -0.380 62.830 63.200 0.017 0.000 0.773 53 S HN 0.305 nan 8.310 nan 0.000 0.504 54 S N 0.313 116.026 115.700 0.022 0.000 2.593 54 S HA 0.197 4.663 4.470 -0.006 0.000 0.217 54 S C 0.760 175.370 174.600 0.016 0.000 0.966 54 S CA -0.076 58.136 58.200 0.021 0.000 0.914 54 S CB -0.574 62.643 63.200 0.030 0.000 0.776 54 S HN 0.729 nan 8.310 nan 0.000 0.523 55 C N 2.149 121.458 119.300 0.015 0.000 2.585 55 C HA 0.339 4.795 4.460 -0.006 0.000 0.406 55 C C 2.083 177.079 174.990 0.009 0.000 1.312 55 C CA -0.260 58.766 59.018 0.012 0.000 1.924 55 C CB -0.361 27.386 27.740 0.012 0.000 2.578 55 C HN 0.470 nan 8.230 nan 0.000 0.580 56 S N 2.924 118.629 115.700 0.009 0.000 2.354 56 S HA -0.135 4.331 4.470 -0.006 0.000 0.219 56 S C 1.092 175.695 174.600 0.005 0.000 1.035 56 S CA 1.535 59.739 58.200 0.007 0.000 1.037 56 S CB -0.385 62.819 63.200 0.006 0.000 0.956 56 S HN 0.976 nan 8.310 nan 0.000 0.428 57 S N 2.387 118.091 115.700 0.006 0.000 2.555 57 S HA 0.118 4.584 4.470 -0.006 0.000 0.293 57 S C -0.044 174.559 174.600 0.004 0.000 1.248 57 S CA -0.535 57.668 58.200 0.005 0.000 1.096 57 S CB -0.283 62.920 63.200 0.005 0.000 0.881 57 S HN 0.268 nan 8.310 nan 0.000 0.498 61 Q N 0.265 120.068 119.800 0.005 0.000 2.096 61 Q HA -0.227 4.109 4.340 -0.006 0.000 0.204 61 Q C 1.089 177.091 176.000 0.004 0.000 0.982 61 Q CA 2.422 58.228 55.803 0.005 0.000 0.850 61 Q CB 0.078 28.819 28.738 0.005 0.000 0.901 61 Q HN 0.596 nan 8.270 nan 0.000 0.422 62 D N 0.409 120.811 120.400 0.003 0.000 2.106 62 D HA -0.202 4.435 4.640 -0.006 0.000 0.191 62 D C 1.808 178.110 176.300 0.002 0.000 0.997 62 D CA 1.297 55.299 54.000 0.002 0.000 0.834 62 D CB -0.240 40.561 40.800 0.002 0.000 0.956 62 D HN 0.281 nan 8.370 nan 0.000 0.448 63 L N 0.033 121.258 121.223 0.003 0.000 2.179 63 L HA 0.045 4.381 4.340 -0.006 0.000 0.208 63 L C 1.985 178.856 176.870 0.003 0.000 1.096 63 L CA 1.108 55.950 54.840 0.003 0.000 0.779 63 L CB -0.314 41.747 42.059 0.003 0.000 0.922 63 L HN 0.018 nan 8.230 nan 0.000 0.443 64 L N -0.643 120.582 121.223 0.003 0.000 2.083 64 L HA -0.167 4.170 4.340 -0.006 0.000 0.209 64 L C 2.755 179.627 176.870 0.002 0.000 1.083 64 L CA 1.257 56.099 54.840 0.003 0.000 0.752 64 L CB -0.481 41.580 42.059 0.005 0.000 0.899 64 L HN 0.252 nan 8.230 nan 0.000 0.433 65 R N -0.106 120.395 120.500 0.002 0.000 2.081 65 R HA -0.181 4.156 4.340 -0.006 0.000 0.235 65 R C 2.224 178.524 176.300 -0.000 0.000 1.131 65 R CA 1.305 57.406 56.100 0.001 0.000 0.960 65 R CB -0.241 30.059 30.300 0.001 0.000 0.856 65 R HN 0.351 nan 8.270 nan 0.000 0.436 66 E N 0.835 121.036 120.200 0.001 0.000 2.058 66 E HA -0.225 4.121 4.350 -0.006 0.000 0.194 66 E C 1.711 178.312 176.600 0.001 0.000 0.997 66 E CA 1.448 57.849 56.400 0.001 0.000 0.801 66 E CB 0.157 29.858 29.700 0.001 0.000 0.746 66 E HN 0.250 nan 8.360 nan 0.000 0.450 67 K N 0.104 120.504 120.400 0.001 0.000 2.097 67 K HA -0.148 4.169 4.320 -0.006 0.000 0.205 67 K C 2.205 178.804 176.600 -0.000 0.000 1.050 67 K CA 0.672 56.960 56.287 0.001 0.000 0.938 67 K CB -0.137 32.364 32.500 0.002 0.000 0.718 67 K HN 0.095 nan 8.250 nan 0.000 0.442 68 L N 1.326 122.547 121.223 -0.002 0.000 2.046 68 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 68 L C 2.239 179.106 176.870 -0.006 0.000 1.077 68 L CA 1.658 56.495 54.840 -0.006 0.000 0.747 68 L CB -0.309 41.745 42.059 -0.009 0.000 0.896 68 L HN -0.077 nan 8.230 nan 0.000 0.432 69 R N 0.004 120.501 120.500 -0.004 0.000 2.115 69 R HA 0.026 4.362 4.340 -0.006 0.000 0.230 69 R C 2.126 178.425 176.300 -0.000 0.000 1.111 69 R CA 1.401 57.500 56.100 -0.003 0.000 0.976 69 R CB -0.856 29.443 30.300 -0.001 0.000 0.870 69 R HN 0.521 nan 8.270 nan 0.000 0.445 70 A N 0.174 122.995 122.820 0.001 0.000 1.873 70 A HA -0.067 4.249 4.320 -0.006 0.000 0.215 70 A C 2.230 179.816 177.584 0.003 0.000 1.186 70 A CA 1.402 53.441 52.037 0.002 0.000 0.616 70 A CB -0.520 18.482 19.000 0.002 0.000 0.823 70 A HN 0.305 nan 8.150 nan 0.000 0.442 71 I N -0.232 120.339 120.570 0.002 0.000 2.208 71 I HA -0.286 3.881 4.170 -0.006 0.000 0.245 71 I C 2.372 178.493 176.117 0.006 0.000 1.097 71 I CA 1.233 62.535 61.300 0.004 0.000 1.363 71 I CB -0.327 37.674 38.000 0.001 0.000 1.051 71 I HN 0.297 nan 8.210 nan 0.000 0.413 72 L N -0.038 121.186 121.223 0.002 0.000 2.056 72 L HA -0.201 4.135 4.340 -0.006 0.000 0.207 72 L C 2.159 179.035 176.870 0.010 0.000 1.078 72 L CA 1.168 56.010 54.840 0.004 0.000 0.749 72 L CB -0.703 41.354 42.059 -0.004 0.000 0.901 72 L HN 0.221 nan 8.230 nan 0.000 0.433 73 D N -0.025 120.380 120.400 0.007 0.000 2.144 73 D HA -0.152 4.485 4.640 -0.006 0.000 0.199 73 D C 1.956 178.262 176.300 0.011 0.000 0.984 73 D CA 0.989 54.994 54.000 0.009 0.000 0.834 73 D CB -0.284 40.520 40.800 0.006 0.000 0.955 73 D HN 0.263 nan 8.370 nan 0.000 0.465 74 N N 0.897 119.603 118.700 0.010 0.000 2.106 74 N HA -0.115 4.622 4.740 -0.006 0.000 0.188 74 N C 1.652 177.171 175.510 0.015 0.000 1.029 74 N CA 0.604 53.660 53.050 0.011 0.000 0.848 74 N CB -0.233 38.259 38.487 0.009 0.000 1.007 74 N HN 0.248 nan 8.380 nan 0.000 0.423 75 E N 0.714 120.926 120.200 0.020 0.000 2.118 75 E HA -0.114 4.233 4.350 -0.006 0.000 0.195 75 E C 2.086 178.705 176.600 0.032 0.000 0.992 75 E CA 0.577 56.995 56.400 0.030 0.000 0.804 75 E CB -0.171 29.553 29.700 0.041 0.000 0.741 75 E HN 0.401 nan 8.360 nan 0.000 0.458 76 I N 0.641 121.228 120.570 0.028 0.000 2.226 76 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 76 I C 2.526 178.655 176.117 0.020 0.000 1.100 76 I CA 1.179 62.495 61.300 0.027 0.000 1.374 76 I CB -0.077 37.937 38.000 0.023 0.000 1.057 76 I HN 0.031 nan 8.210 nan 0.000 0.413 77 E N 1.319 121.528 120.200 0.015 0.000 2.107 77 E HA -0.141 4.206 4.350 -0.006 0.000 0.191 77 E C 2.017 178.621 176.600 0.007 0.000 0.982 77 E CA 1.198 57.604 56.400 0.010 0.000 0.809 77 E CB -0.141 29.563 29.700 0.007 0.000 0.756 77 E HN 0.429 nan 8.360 nan 0.000 0.459 78 I N 0.628 121.203 120.570 0.008 0.000 2.142 78 I HA -0.271 3.895 4.170 -0.006 0.000 0.240 78 I C 2.294 178.412 176.117 0.003 0.000 1.078 78 I CA 1.313 62.616 61.300 0.004 0.000 1.343 78 I CB -0.263 37.741 38.000 0.007 0.000 1.046 78 I HN 0.031 nan 8.210 nan 0.000 0.405 79 K N 0.274 120.680 120.400 0.010 0.000 2.152 79 K HA -0.228 4.088 4.320 -0.006 0.000 0.206 79 K C 2.260 178.863 176.600 0.005 0.000 1.048 79 K CA 1.154 57.448 56.287 0.011 0.000 0.933 79 K CB -0.233 32.282 32.500 0.026 0.000 0.721 79 K HN 0.299 nan 8.250 nan 0.000 0.447 80 R N 0.964 121.468 120.500 0.007 0.000 2.062 80 R HA -0.128 4.209 4.340 -0.006 0.000 0.231 80 R C 2.113 178.410 176.300 -0.005 0.000 1.136 80 R CA 1.056 57.158 56.100 0.004 0.000 0.948 80 R CB -0.258 30.046 30.300 0.006 0.000 0.845 80 R HN 0.016 nan 8.270 nan 0.000 0.430 81 L N 1.394 122.613 121.223 -0.006 0.000 2.051 81 L HA -0.205 4.131 4.340 -0.006 0.000 0.214 81 L C 2.396 179.253 176.870 -0.022 0.000 1.076 81 L CA 1.553 56.386 54.840 -0.012 0.000 0.758 81 L CB -0.760 41.293 42.059 -0.010 0.000 0.890 81 L HN 0.303 nan 8.230 nan 0.000 0.433 82 L N -1.664 119.544 121.223 -0.026 0.000 2.131 82 L HA -0.179 4.157 4.340 -0.006 0.000 0.206 82 L C 2.597 179.434 176.870 -0.055 0.000 1.087 82 L CA 0.872 55.685 54.840 -0.045 0.000 0.767 82 L CB -0.124 41.905 42.059 -0.051 0.000 0.917 82 L HN 0.385 nan 8.230 nan 0.000 0.441 83 Q N -0.298 119.480 119.800 -0.037 0.000 2.050 83 Q HA -0.284 4.053 4.340 -0.006 0.000 0.202 83 Q C 2.247 178.227 176.000 -0.033 0.000 0.980 83 Q CA 2.077 57.860 55.803 -0.034 0.000 0.840 83 Q CB -0.181 28.553 28.738 -0.007 0.000 0.898 83 Q HN 0.444 nan 8.270 nan 0.000 0.424 84 L N 1.017 122.226 121.223 -0.023 0.000 2.012 84 L HA -0.224 4.112 4.340 -0.006 0.000 0.210 84 L C 2.480 179.333 176.870 -0.029 0.000 1.073 84 L CA 1.853 56.680 54.840 -0.021 0.000 0.748 84 L CB -0.604 41.446 42.059 -0.015 0.000 0.891 84 L HN 0.172 nan 8.230 nan 0.000 0.431 85 R N -0.648 119.830 120.500 -0.037 0.000 2.080 85 R HA -0.177 4.160 4.340 -0.006 0.000 0.236 85 R C 2.177 178.445 176.300 -0.055 0.000 1.137 85 R CA 1.995 58.069 56.100 -0.043 0.000 0.943 85 R CB -0.719 29.552 30.300 -0.048 0.000 0.846 85 R HN 0.334 nan 8.270 nan 0.000 0.431 86 L N 1.488 122.666 121.223 -0.074 0.000 1.933 86 L HA -0.227 4.109 4.340 -0.006 0.000 0.220 86 L C 2.066 178.899 176.870 -0.062 0.000 1.078 86 L CA 2.002 56.786 54.840 -0.093 0.000 0.773 86 L CB -1.362 40.614 42.059 -0.137 0.000 0.890 86 L HN 0.172 nan 8.230 nan 0.000 0.434 87 D N -1.076 119.296 120.400 -0.047 0.000 2.242 87 D HA -0.236 4.400 4.640 -0.006 0.000 0.190 87 D C 2.269 178.554 176.300 -0.024 0.000 1.012 87 D CA 1.368 55.352 54.000 -0.026 0.000 0.875 87 D CB -0.093 40.698 40.800 -0.016 0.000 0.922 87 D HN 0.147 nan 8.370 nan 0.000 0.448 88 R N 0.091 120.575 120.500 -0.026 0.000 2.078 88 R HA 0.003 4.340 4.340 -0.006 0.000 0.224 88 R C 2.707 178.992 176.300 -0.025 0.000 1.149 88 R CA 0.497 56.583 56.100 -0.022 0.000 0.916 88 R CB -1.406 28.881 30.300 -0.022 0.000 0.821 88 R HN 0.289 nan 8.270 nan 0.000 0.434 89 L N 1.486 122.689 121.223 -0.033 0.000 2.085 89 L HA -0.332 4.004 4.340 -0.006 0.000 0.218 89 L C 2.656 179.508 176.870 -0.030 0.000 1.080 89 L CA 2.145 56.965 54.840 -0.034 0.000 0.776 89 L CB -0.706 41.326 42.059 -0.045 0.000 0.891 89 L HN 0.389 nan 8.230 nan 0.000 0.437 90 S N -1.066 114.614 115.700 -0.032 0.000 2.345 90 S HA -0.170 4.297 4.470 -0.006 0.000 0.219 90 S C 1.602 176.194 174.600 -0.014 0.000 1.031 90 S CA 1.119 59.304 58.200 -0.025 0.000 0.984 90 S CB -0.434 62.750 63.200 -0.027 0.000 0.874 90 S HN 0.342 nan 8.310 nan 0.000 0.451 91 D N 1.877 122.270 120.400 -0.012 0.000 2.123 91 D HA -0.061 4.575 4.640 -0.006 0.000 0.196 91 D C 1.865 178.160 176.300 -0.008 0.000 0.992 91 D CA 1.054 55.050 54.000 -0.007 0.000 0.833 91 D CB -0.768 40.028 40.800 -0.006 0.000 0.954 91 D HN 0.355 nan 8.370 nan 0.000 0.455 92 L N 0.704 121.921 121.223 -0.011 0.000 1.952 92 L HA -0.237 4.100 4.340 -0.006 0.000 0.231 92 L C 2.312 179.177 176.870 -0.009 0.000 1.088 92 L CA 1.941 56.775 54.840 -0.010 0.000 0.802 92 L CB -1.115 40.936 42.059 -0.013 0.000 0.903 92 L HN 0.074 nan 8.230 nan 0.000 0.439 93 V N -0.731 119.177 119.914 -0.010 0.000 2.235 93 V HA 0.077 4.193 4.120 -0.006 0.000 0.244 93 V C 1.146 177.237 176.094 -0.005 0.000 1.036 93 V CA 1.871 64.166 62.300 -0.008 0.000 1.001 93 V CB -0.750 31.067 31.823 -0.010 0.000 0.643 93 V HN 0.849 nan 8.190 nan 0.000 0.463 94 G N 0.000 108.798 108.800 -0.004 0.000 5.446 94 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 94 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 94 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925