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 1n0q_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRTPLHLAAR NGHLEVVKLL LEAGADVNAK DKNGRTPLHL AARNGHLEVV DATA SEQUENCE KLLLEAGADV NAKDKNGRTP LHLAARNGHL EVVKLLLEAG AY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.826 174.900 -0.124 0.000 0.946 2 G CA 0.000 nan 45.100 nan 0.000 0.502 3 R N -0.119 120.281 120.500 -0.167 0.000 2.590 3 R HA 0.515 4.856 4.340 0.002 0.000 0.274 3 R C 0.825 177.128 176.300 0.005 0.000 1.061 3 R CA 0.854 56.820 56.100 -0.224 0.000 1.081 3 R CB 0.492 30.696 30.300 -0.159 0.000 0.984 3 R HN 0.799 nan 8.270 nan 0.000 0.448 4 T N 0.493 115.185 114.554 0.231 0.000 2.942 4 T HA 0.404 4.754 4.350 0.002 0.000 0.289 4 T C -1.992 172.806 174.700 0.163 0.000 1.044 4 T CA -2.054 60.172 62.100 0.209 0.000 1.023 4 T CB 1.902 70.906 68.868 0.226 0.000 1.123 4 T HN 0.312 nan 8.240 nan 0.000 0.512 5 P HA -0.062 nan 4.420 nan 0.000 0.217 5 P C 1.577 178.911 177.300 0.057 0.000 1.148 5 P CA 0.373 63.513 63.100 0.066 0.000 0.828 5 P CB -0.007 31.720 31.700 0.045 0.000 0.783 6 L N -1.213 120.028 121.223 0.031 0.000 2.093 6 L HA -0.161 4.180 4.340 0.002 0.000 0.208 6 L C 2.326 179.165 176.870 -0.051 0.000 1.085 6 L CA 1.908 56.730 54.840 -0.030 0.000 0.755 6 L CB -1.316 40.693 42.059 -0.083 0.000 0.904 6 L HN 0.094 nan 8.230 nan 0.000 0.435 7 H N -0.454 118.621 119.070 0.009 0.000 2.319 7 H HA -0.164 4.393 4.556 0.001 0.000 0.299 7 H C 2.275 177.599 175.328 -0.007 0.000 1.092 7 H CA 2.170 58.222 56.048 0.007 0.000 1.302 7 H CB -0.223 29.543 29.762 0.007 0.000 1.373 7 H HN 0.368 nan 8.280 nan 0.000 0.497 8 L N 0.094 121.389 121.223 0.120 0.000 2.056 8 L HA -0.109 4.232 4.340 0.002 0.000 0.207 8 L C 2.981 179.828 176.870 -0.039 0.000 1.078 8 L CA 0.853 55.716 54.840 0.039 0.000 0.749 8 L CB -0.544 41.542 42.059 0.045 0.000 0.901 8 L HN 0.209 nan 8.230 nan 0.000 0.433 9 A N 0.176 122.991 122.820 -0.009 0.000 1.902 9 A HA -0.140 4.181 4.320 0.002 0.000 0.217 9 A C 2.535 180.049 177.584 -0.116 0.000 1.181 9 A CA 1.705 53.720 52.037 -0.037 0.000 0.623 9 A CB -0.606 18.419 19.000 0.041 0.000 0.818 9 A HN 0.397 nan 8.150 nan 0.000 0.443 10 A N 0.904 123.689 122.820 -0.059 0.000 1.898 10 A HA -0.165 4.156 4.320 0.002 0.000 0.216 10 A C 2.215 179.793 177.584 -0.010 0.000 1.181 10 A CA 1.662 53.675 52.037 -0.040 0.000 0.620 10 A CB -0.552 18.439 19.000 -0.015 0.000 0.819 10 A HN 0.713 nan 8.150 nan 0.000 0.442 11 R N -0.809 119.694 120.500 0.005 0.000 2.120 11 R HA -0.038 4.303 4.340 0.002 0.000 0.234 11 R C 0.677 176.995 176.300 0.029 0.000 1.123 11 R CA 1.659 57.797 56.100 0.062 0.000 0.975 11 R CB -0.448 29.880 30.300 0.047 0.000 0.866 11 R HN 0.356 nan 8.270 nan 0.000 0.446 12 N N 0.093 118.635 118.700 -0.263 0.000 2.236 12 N HA 0.089 4.830 4.740 0.002 0.000 0.196 12 N C 0.390 175.411 175.510 -0.816 0.000 1.114 12 N CA 0.866 53.624 53.050 -0.487 0.000 0.859 12 N CB 1.338 39.375 38.487 -0.751 0.000 0.982 12 N HN 0.540 nan 8.380 nan 0.000 0.493 13 G N 0.960 109.189 108.800 -0.953 0.000 2.176 13 G HA2 -0.271 3.689 3.960 0.002 0.000 0.252 13 G HA3 -0.271 3.689 3.960 0.002 0.000 0.252 13 G C -0.402 174.333 174.900 -0.275 0.000 1.024 13 G CA -0.134 44.376 45.100 -0.983 0.000 0.755 13 G HN 0.622 nan 8.290 nan 0.000 0.507 14 H N -0.311 118.628 119.070 -0.219 0.000 2.982 14 H HA 0.346 4.903 4.556 0.002 0.000 0.261 14 H C 1.695 176.970 175.328 -0.088 0.000 1.603 14 H CA -0.586 55.389 56.048 -0.121 0.000 1.398 14 H CB 0.813 30.526 29.762 -0.083 0.000 1.693 14 H HN 0.214 nan 8.280 nan 0.000 0.535 15 L N 1.800 123.042 121.223 0.032 0.000 2.017 15 L HA -0.185 4.156 4.340 0.002 0.000 0.208 15 L C 1.998 178.872 176.870 0.006 0.000 1.073 15 L CA 1.749 56.592 54.840 0.004 0.000 0.745 15 L CB -0.056 42.000 42.059 -0.004 0.000 0.894 15 L HN 0.497 nan 8.230 nan 0.000 0.432 16 E N -0.587 119.613 120.200 0.001 0.000 2.110 16 E HA -0.144 4.207 4.350 0.002 0.000 0.193 16 E C 2.340 178.938 176.600 -0.004 0.000 0.988 16 E CA 1.453 57.848 56.400 -0.008 0.000 0.804 16 E CB -0.573 29.114 29.700 -0.022 0.000 0.745 16 E HN 0.434 nan 8.360 nan 0.000 0.458 17 V N 1.047 120.965 119.914 0.007 0.000 2.427 17 V HA -0.187 3.934 4.120 0.002 0.000 0.248 17 V C 2.567 178.672 176.094 0.018 0.000 1.051 17 V CA 1.042 63.352 62.300 0.016 0.000 1.048 17 V CB -0.483 31.364 31.823 0.040 0.000 0.666 17 V HN 0.050 nan 8.190 nan 0.000 0.456 18 V N 0.047 119.972 119.914 0.019 0.000 2.282 18 V HA -0.344 3.777 4.120 0.002 0.000 0.249 18 V C 2.470 178.563 176.094 -0.003 0.000 1.057 18 V CA 2.264 64.565 62.300 0.002 0.000 1.032 18 V CB -0.742 31.077 31.823 -0.005 0.000 0.645 18 V HN 0.563 nan 8.190 nan 0.000 0.447 19 K N -0.304 120.095 120.400 -0.002 0.000 2.032 19 K HA -0.152 4.169 4.320 0.002 0.000 0.209 19 K C 2.118 178.716 176.600 -0.004 0.000 1.048 19 K CA 1.503 57.788 56.287 -0.004 0.000 0.927 19 K CB -0.387 32.110 32.500 -0.005 0.000 0.712 19 K HN 0.352 nan 8.250 nan 0.000 0.441 20 L N 0.922 122.143 121.223 -0.003 0.000 2.042 20 L HA -0.217 4.124 4.340 0.002 0.000 0.210 20 L C 2.392 179.261 176.870 -0.001 0.000 1.076 20 L CA 1.189 56.027 54.840 -0.002 0.000 0.749 20 L CB -0.472 41.586 42.059 -0.003 0.000 0.893 20 L HN 0.192 nan 8.230 nan 0.000 0.432 21 L N -0.727 120.496 121.223 0.000 0.000 2.093 21 L HA -0.214 4.127 4.340 0.002 0.000 0.208 21 L C 2.499 179.367 176.870 -0.004 0.000 1.085 21 L CA 1.013 55.853 54.840 -0.000 0.000 0.755 21 L CB -0.383 41.676 42.059 0.001 0.000 0.904 21 L HN 0.262 nan 8.230 nan 0.000 0.435 22 L N -0.426 120.793 121.223 -0.007 0.000 2.046 22 L HA -0.213 4.128 4.340 0.002 0.000 0.208 22 L C 2.595 179.462 176.870 -0.005 0.000 1.077 22 L CA 1.044 55.879 54.840 -0.009 0.000 0.747 22 L CB -0.412 41.641 42.059 -0.010 0.000 0.896 22 L HN 0.235 nan 8.230 nan 0.000 0.432 23 E N 0.657 120.854 120.200 -0.004 0.000 2.150 23 E HA -0.169 4.182 4.350 0.002 0.000 0.193 23 E C 1.949 178.548 176.600 -0.002 0.000 0.985 23 E CA 1.221 57.619 56.400 -0.003 0.000 0.814 23 E CB -0.045 29.653 29.700 -0.003 0.000 0.752 23 E HN 0.371 nan 8.360 nan 0.000 0.466 24 A N -0.649 122.171 122.820 -0.001 0.000 2.235 24 A HA 0.326 4.647 4.320 0.002 0.000 0.208 24 A C 1.634 179.218 177.584 0.001 0.000 1.172 24 A CA 0.907 52.945 52.037 0.001 0.000 0.786 24 A CB -0.597 18.404 19.000 0.002 0.000 0.804 24 A HN 0.475 nan 8.150 nan 0.000 0.479 25 G N -2.030 106.770 108.800 -0.000 0.000 2.131 25 G HA2 0.158 4.119 3.960 0.002 0.000 0.201 25 G HA3 0.158 4.119 3.960 0.002 0.000 0.201 25 G C 0.342 175.242 174.900 -0.000 0.000 1.000 25 G CA 0.128 45.228 45.100 0.000 0.000 0.680 25 G HN 1.538 nan 8.290 nan 0.000 0.514 26 A N 0.067 122.885 122.820 -0.003 0.000 2.498 26 A HA 0.460 4.781 4.320 0.002 0.000 0.239 26 A C 0.570 178.147 177.584 -0.011 0.000 1.068 26 A CA 0.723 52.757 52.037 -0.006 0.000 0.766 26 A CB 0.345 19.338 19.000 -0.012 0.000 1.003 26 A HN 0.608 nan 8.150 nan 0.000 0.497 27 D N 2.361 122.756 120.400 -0.008 0.000 2.338 27 D HA 0.092 4.733 4.640 0.002 0.000 0.255 27 D C 0.930 177.210 176.300 -0.032 0.000 1.237 27 D CA 0.055 54.050 54.000 -0.009 0.000 0.883 27 D CB 1.109 41.913 40.800 0.007 0.000 1.087 27 D HN 0.149 nan 8.370 nan 0.000 0.485 28 V N 4.541 124.436 119.914 -0.031 0.000 2.759 28 V HA -0.135 3.985 4.120 0.002 0.000 0.256 28 V C 1.011 177.076 176.094 -0.047 0.000 1.080 28 V CA 1.349 63.621 62.300 -0.046 0.000 1.101 28 V CB -0.315 31.490 31.823 -0.030 0.000 0.698 28 V HN 0.514 nan 8.190 nan 0.000 0.477 29 N N 0.424 119.113 118.700 -0.018 0.000 2.214 29 N HA 0.298 5.039 4.740 0.002 0.000 0.214 29 N C 0.330 175.861 175.510 0.035 0.000 1.132 29 N CA 0.581 53.636 53.050 0.009 0.000 0.856 29 N CB 0.506 39.005 38.487 0.019 0.000 1.020 29 N HN 0.456 nan 8.380 nan 0.000 0.509 30 A N 0.988 123.820 122.820 0.020 0.000 2.531 30 A HA 0.103 4.424 4.320 0.002 0.000 0.236 30 A C 0.419 178.134 177.584 0.218 0.000 1.062 30 A CA 0.384 52.481 52.037 0.101 0.000 0.760 30 A CB 0.343 19.414 19.000 0.118 0.000 0.995 30 A HN 0.110 nan 8.150 nan 0.000 0.501 31 K N 1.570 122.086 120.400 0.192 0.000 2.182 31 K HA 0.328 4.649 4.320 0.002 0.000 0.262 31 K C -0.535 176.089 176.600 0.041 0.000 0.957 31 K CA -0.744 55.639 56.287 0.159 0.000 0.842 31 K CB 1.303 33.841 32.500 0.064 0.000 1.099 31 K HN 0.888 nan 8.250 nan 0.000 0.438 32 D N 1.550 121.869 120.400 -0.136 0.000 2.440 32 D HA 0.041 4.682 4.640 0.002 0.000 0.269 32 D C 0.623 176.833 176.300 -0.151 0.000 1.249 32 D CA -0.252 53.561 54.000 -0.310 0.000 1.055 32 D CB 0.614 41.081 40.800 -0.554 0.000 1.104 32 D HN 0.144 nan 8.370 nan 0.000 0.561 33 K N -0.815 119.502 120.400 -0.139 0.000 2.362 33 K HA -0.024 4.297 4.320 0.002 0.000 0.200 33 K C 0.691 177.241 176.600 -0.084 0.000 1.046 33 K CA 0.481 56.714 56.287 -0.090 0.000 0.952 33 K CB -0.211 32.244 32.500 -0.075 0.000 0.753 33 K HN 0.385 nan 8.250 nan 0.000 0.466 34 N N -0.168 118.470 118.700 -0.103 0.000 2.280 34 N HA 0.010 4.750 4.740 0.002 0.000 0.192 34 N C 0.900 176.335 175.510 -0.124 0.000 1.109 34 N CA 0.731 53.720 53.050 -0.102 0.000 0.855 34 N CB 1.047 39.471 38.487 -0.105 0.000 0.974 34 N HN 0.322 nan 8.380 nan 0.000 0.482 35 G N 1.087 109.820 108.800 -0.113 0.000 2.159 35 G HA2 -0.316 3.645 3.960 0.002 0.000 0.256 35 G HA3 -0.316 3.645 3.960 0.002 0.000 0.256 35 G C 0.133 174.925 174.900 -0.180 0.000 0.977 35 G CA -0.059 44.976 45.100 -0.108 0.000 0.652 35 G HN 0.254 nan 8.290 nan 0.000 0.531 36 R N 1.341 121.714 120.500 -0.211 0.000 2.390 36 R HA 0.573 4.914 4.340 0.002 0.000 0.291 36 R C 1.235 177.627 176.300 0.153 0.000 1.070 36 R CA 0.609 56.542 56.100 -0.278 0.000 1.014 36 R CB 0.711 30.913 30.300 -0.162 0.000 1.007 36 R HN 0.416 nan 8.270 nan 0.000 0.466 37 T N -0.099 114.677 114.554 0.371 0.000 2.847 37 T HA 0.293 4.644 4.350 0.002 0.000 0.279 37 T C -1.735 173.068 174.700 0.171 0.000 0.984 37 T CA -1.885 60.393 62.100 0.297 0.000 0.988 37 T CB 1.244 70.250 68.868 0.231 0.000 1.040 37 T HN 0.256 nan 8.240 nan 0.000 0.528 38 P HA -0.080 nan 4.420 nan 0.000 0.216 38 P C 1.655 178.962 177.300 0.012 0.000 1.150 38 P CA 0.405 63.435 63.100 -0.118 0.000 0.843 38 P CB -0.066 31.496 31.700 -0.230 0.000 0.787 39 L N -1.131 120.096 121.223 0.008 0.000 2.046 39 L HA -0.194 4.147 4.340 0.002 0.000 0.208 39 L C 2.347 179.226 176.870 0.014 0.000 1.077 39 L CA 1.967 56.800 54.840 -0.012 0.000 0.747 39 L CB -1.386 40.635 42.059 -0.065 0.000 0.896 39 L HN 0.101 nan 8.230 nan 0.000 0.432 40 H N -0.502 118.584 119.070 0.027 0.000 2.319 40 H HA -0.175 4.382 4.556 0.001 0.000 0.297 40 H C 2.256 177.611 175.328 0.046 0.000 1.097 40 H CA 2.273 58.345 56.048 0.040 0.000 1.285 40 H CB -0.181 29.611 29.762 0.050 0.000 1.368 40 H HN 0.379 nan 8.280 nan 0.000 0.495 41 L N -0.039 121.302 121.223 0.197 0.000 2.072 41 L HA -0.072 4.269 4.340 0.002 0.000 0.205 41 L C 3.004 179.936 176.870 0.103 0.000 1.079 41 L CA 0.749 55.671 54.840 0.137 0.000 0.752 41 L CB -0.515 41.629 42.059 0.141 0.000 0.906 41 L HN 0.191 nan 8.230 nan 0.000 0.436 42 A N 0.347 123.223 122.820 0.093 0.000 1.902 42 A HA -0.176 4.145 4.320 0.002 0.000 0.217 42 A C 2.533 180.122 177.584 0.009 0.000 1.181 42 A CA 1.852 53.946 52.037 0.095 0.000 0.623 42 A CB -0.642 18.401 19.000 0.072 0.000 0.818 42 A HN 0.400 nan 8.150 nan 0.000 0.443 43 A N -0.523 122.306 122.820 0.015 0.000 1.898 43 A HA -0.132 4.189 4.320 0.002 0.000 0.216 43 A C 2.252 179.862 177.584 0.044 0.000 1.181 43 A CA 1.586 53.625 52.037 0.003 0.000 0.620 43 A CB -0.521 18.485 19.000 0.011 0.000 0.819 43 A HN 0.530 nan 8.150 nan 0.000 0.442 44 R N -0.341 120.207 120.500 0.080 0.000 2.105 44 R HA -0.167 4.174 4.340 0.002 0.000 0.239 44 R C 0.688 177.058 176.300 0.117 0.000 1.135 44 R CA 1.889 58.063 56.100 0.123 0.000 0.967 44 R CB -0.209 30.152 30.300 0.101 0.000 0.861 44 R HN 0.485 nan 8.270 nan 0.000 0.442 45 N N -1.000 117.651 118.700 -0.080 0.000 2.270 45 N HA 0.115 4.856 4.740 0.002 0.000 0.198 45 N C 0.200 175.201 175.510 -0.849 0.000 1.117 45 N CA 0.870 53.743 53.050 -0.295 0.000 0.845 45 N CB 1.262 39.624 38.487 -0.210 0.000 0.980 45 N HN 0.436 nan 8.380 nan 0.000 0.486 46 G N 0.602 108.843 108.800 -0.932 0.000 2.160 46 G HA2 -0.256 3.705 3.960 0.002 0.000 0.244 46 G HA3 -0.256 3.705 3.960 0.002 0.000 0.244 46 G C -0.609 173.926 174.900 -0.608 0.000 1.022 46 G CA -0.227 44.173 45.100 -1.166 0.000 0.741 46 G HN 0.445 nan 8.290 nan 0.000 0.508 47 H N -0.034 118.914 119.070 -0.204 0.000 2.914 47 H HA 0.327 4.883 4.556 0.001 0.000 0.264 47 H C 1.534 176.814 175.328 -0.081 0.000 1.433 47 H CA -0.139 55.841 56.048 -0.114 0.000 1.342 47 H CB 0.911 30.622 29.762 -0.084 0.000 1.582 47 H HN 0.247 nan 8.280 nan 0.000 0.525 48 L N 2.379 123.613 121.223 0.018 0.000 2.012 48 L HA -0.158 4.183 4.340 0.002 0.000 0.210 48 L C 1.990 178.871 176.870 0.017 0.000 1.073 48 L CA 1.786 56.627 54.840 0.003 0.000 0.748 48 L CB 0.046 42.103 42.059 -0.004 0.000 0.891 48 L HN 0.381 nan 8.230 nan 0.000 0.431 49 E N -0.631 119.585 120.200 0.026 0.000 2.110 49 E HA -0.142 4.208 4.350 0.002 0.000 0.193 49 E C 2.338 178.946 176.600 0.014 0.000 0.988 49 E CA 1.390 57.800 56.400 0.016 0.000 0.804 49 E CB -0.509 29.199 29.700 0.014 0.000 0.745 49 E HN 0.433 nan 8.360 nan 0.000 0.458 50 V N 0.929 120.858 119.914 0.024 0.000 2.358 50 V HA -0.196 3.925 4.120 0.002 0.000 0.246 50 V C 2.555 178.656 176.094 0.011 0.000 1.047 50 V CA 1.140 63.448 62.300 0.015 0.000 1.035 50 V CB -0.489 31.343 31.823 0.016 0.000 0.658 50 V HN 0.059 nan 8.190 nan 0.000 0.452 51 V N -0.057 119.868 119.914 0.017 0.000 2.332 51 V HA -0.330 3.791 4.120 0.002 0.000 0.248 51 V C 2.449 178.540 176.094 -0.005 0.000 1.055 51 V CA 2.475 64.775 62.300 0.001 0.000 1.038 51 V CB -0.647 31.173 31.823 -0.005 0.000 0.651 51 V HN 0.551 nan 8.190 nan 0.000 0.450 52 K N -0.458 119.941 120.400 -0.001 0.000 2.032 52 K HA -0.230 4.091 4.320 0.002 0.000 0.209 52 K C 2.140 178.737 176.600 -0.005 0.000 1.048 52 K CA 1.809 58.095 56.287 -0.003 0.000 0.927 52 K CB -0.269 32.230 32.500 -0.000 0.000 0.712 52 K HN 0.328 nan 8.250 nan 0.000 0.441 53 L N 1.390 122.611 121.223 -0.004 0.000 2.046 53 L HA -0.120 4.221 4.340 0.002 0.000 0.208 53 L C 1.875 178.739 176.870 -0.010 0.000 1.077 53 L CA 1.516 56.352 54.840 -0.006 0.000 0.747 53 L CB -0.345 41.711 42.059 -0.006 0.000 0.896 53 L HN 0.223 nan 8.230 nan 0.000 0.432 54 L N -1.408 119.807 121.223 -0.013 0.000 2.056 54 L HA -0.219 4.122 4.340 0.002 0.000 0.207 54 L C 2.499 179.358 176.870 -0.018 0.000 1.078 54 L CA 1.123 55.951 54.840 -0.019 0.000 0.749 54 L CB -0.547 41.497 42.059 -0.025 0.000 0.901 54 L HN 0.290 nan 8.230 nan 0.000 0.433 55 L N -0.461 120.752 121.223 -0.016 0.000 2.046 55 L HA -0.217 4.124 4.340 0.002 0.000 0.208 55 L C 2.448 179.312 176.870 -0.010 0.000 1.077 55 L CA 1.340 56.171 54.840 -0.015 0.000 0.747 55 L CB -0.485 41.566 42.059 -0.013 0.000 0.896 55 L HN 0.276 nan 8.230 nan 0.000 0.432 56 E N 0.023 120.218 120.200 -0.008 0.000 2.204 56 E HA -0.157 4.194 4.350 0.002 0.000 0.195 56 E C 1.927 178.524 176.600 -0.006 0.000 0.990 56 E CA 0.913 57.310 56.400 -0.006 0.000 0.821 56 E CB -0.074 29.623 29.700 -0.005 0.000 0.750 56 E HN 0.475 nan 8.360 nan 0.000 0.477 57 A N 0.108 122.923 122.820 -0.009 0.000 2.259 57 A HA 0.282 4.603 4.320 0.002 0.000 0.208 57 A C 1.508 179.087 177.584 -0.008 0.000 1.201 57 A CA 0.664 52.696 52.037 -0.009 0.000 0.824 57 A CB -0.305 18.688 19.000 -0.012 0.000 0.838 57 A HN 0.293 nan 8.150 nan 0.000 0.485 58 G N -1.515 107.280 108.800 -0.008 0.000 2.137 58 G HA2 0.097 4.058 3.960 0.002 0.000 0.237 58 G HA3 0.097 4.058 3.960 0.002 0.000 0.237 58 G C 0.453 175.348 174.900 -0.008 0.000 1.002 58 G CA 0.245 45.342 45.100 -0.006 0.000 0.702 58 G HN 1.651 nan 8.290 nan 0.000 0.515 59 A N -0.037 122.774 122.820 -0.014 0.000 2.561 59 A HA 0.390 4.711 4.320 0.002 0.000 0.234 59 A C 0.737 178.310 177.584 -0.018 0.000 1.055 59 A CA 0.819 52.845 52.037 -0.019 0.000 0.756 59 A CB 0.283 19.266 19.000 -0.029 0.000 0.986 59 A HN 0.641 nan 8.150 nan 0.000 0.505 60 D N 2.460 122.851 120.400 -0.015 0.000 2.346 60 D HA 0.158 4.799 4.640 0.002 0.000 0.267 60 D C 1.192 177.465 176.300 -0.045 0.000 1.320 60 D CA 0.030 54.021 54.000 -0.015 0.000 0.951 60 D CB 0.504 41.306 40.800 0.003 0.000 1.079 60 D HN 0.145 nan 8.370 nan 0.000 0.509 61 V N 4.261 124.149 119.914 -0.044 0.000 2.490 61 V HA -0.185 3.936 4.120 0.002 0.000 0.250 61 V C 1.615 177.641 176.094 -0.114 0.000 1.061 61 V CA 1.321 63.578 62.300 -0.070 0.000 1.064 61 V CB -0.356 31.445 31.823 -0.038 0.000 0.670 61 V HN 0.608 nan 8.190 nan 0.000 0.461 62 N N 0.113 118.756 118.700 -0.096 0.000 2.251 62 N HA 0.278 5.019 4.740 0.002 0.000 0.217 62 N C 0.538 175.998 175.510 -0.085 0.000 1.124 62 N CA 0.389 53.356 53.050 -0.139 0.000 0.843 62 N CB 0.514 38.911 38.487 -0.149 0.000 1.024 62 N HN 0.440 nan 8.380 nan 0.000 0.501 63 A N 1.401 124.184 122.820 -0.062 0.000 2.565 63 A HA 0.069 4.390 4.320 0.002 0.000 0.237 63 A C 0.410 178.082 177.584 0.147 0.000 1.053 63 A CA 0.387 52.451 52.037 0.045 0.000 0.755 63 A CB 0.395 19.449 19.000 0.089 0.000 0.980 63 A HN -0.031 nan 8.150 nan 0.000 0.506 64 K N 2.435 122.928 120.400 0.155 0.000 2.185 64 K HA 0.303 4.624 4.320 0.002 0.000 0.269 64 K C -0.372 176.288 176.600 0.102 0.000 0.987 64 K CA -0.582 55.793 56.287 0.146 0.000 0.865 64 K CB 1.545 34.083 32.500 0.063 0.000 1.090 64 K HN 0.875 nan 8.250 nan 0.000 0.450 65 D N 0.971 121.383 120.400 0.020 0.000 2.425 65 D HA 0.081 4.722 4.640 0.002 0.000 0.274 65 D C 0.600 176.848 176.300 -0.087 0.000 1.242 65 D CA -0.254 53.652 54.000 -0.157 0.000 1.060 65 D CB 0.653 41.230 40.800 -0.373 0.000 1.112 65 D HN 0.226 nan 8.370 nan 0.000 0.561 66 K N -1.198 119.143 120.400 -0.098 0.000 2.362 66 K HA 0.015 4.336 4.320 0.002 0.000 0.200 66 K C 0.721 177.284 176.600 -0.061 0.000 1.046 66 K CA 0.563 56.810 56.287 -0.066 0.000 0.952 66 K CB -0.122 32.340 32.500 -0.064 0.000 0.753 66 K HN 0.329 nan 8.250 nan 0.000 0.466 67 N N -0.062 118.591 118.700 -0.079 0.000 2.268 67 N HA 0.025 4.766 4.740 0.002 0.000 0.204 67 N C 0.669 176.120 175.510 -0.099 0.000 1.124 67 N CA 0.687 53.688 53.050 -0.082 0.000 0.838 67 N CB 1.366 39.798 38.487 -0.092 0.000 0.994 67 N HN 0.294 nan 8.380 nan 0.000 0.489 68 G N 1.342 110.095 108.800 -0.078 0.000 2.143 68 G HA2 -0.299 3.662 3.960 0.002 0.000 0.249 68 G HA3 -0.299 3.662 3.960 0.002 0.000 0.249 68 G C 0.068 174.895 174.900 -0.122 0.000 0.981 68 G CA -0.158 44.902 45.100 -0.067 0.000 0.665 68 G HN 0.302 nan 8.290 nan 0.000 0.528 69 R N 0.624 121.034 120.500 -0.151 0.000 2.486 69 R HA 0.599 4.940 4.340 0.002 0.000 0.286 69 R C 0.825 177.238 176.300 0.189 0.000 0.999 69 R CA 0.168 56.119 56.100 -0.248 0.000 0.993 69 R CB 1.061 31.192 30.300 -0.281 0.000 1.084 69 R HN 0.366 nan 8.270 nan 0.000 0.487 70 T N -1.091 113.694 114.554 0.384 0.000 2.912 70 T HA 0.270 4.621 4.350 0.002 0.000 0.280 70 T C -1.954 172.779 174.700 0.055 0.000 0.989 70 T CA -2.013 60.198 62.100 0.185 0.000 0.995 70 T CB 1.615 70.516 68.868 0.057 0.000 1.077 70 T HN 0.178 nan 8.240 nan 0.000 0.531 71 P HA -0.077 nan 4.420 nan 0.000 0.216 71 P C 1.682 178.963 177.300 -0.031 0.000 1.153 71 P CA 0.411 63.407 63.100 -0.174 0.000 0.858 71 P CB -0.067 31.477 31.700 -0.259 0.000 0.789 72 L N -1.069 120.117 121.223 -0.063 0.000 2.046 72 L HA -0.199 4.142 4.340 0.002 0.000 0.208 72 L C 2.349 179.198 176.870 -0.034 0.000 1.077 72 L CA 1.986 56.785 54.840 -0.067 0.000 0.747 72 L CB -1.435 40.541 42.059 -0.140 0.000 0.896 72 L HN 0.105 nan 8.230 nan 0.000 0.432 73 H N -0.504 118.553 119.070 -0.022 0.000 2.319 73 H HA -0.160 4.397 4.556 0.001 0.000 0.299 73 H C 2.245 177.580 175.328 0.012 0.000 1.092 73 H CA 2.228 58.276 56.048 -0.001 0.000 1.302 73 H CB -0.168 29.602 29.762 0.013 0.000 1.373 73 H HN 0.381 nan 8.280 nan 0.000 0.497 74 L N -0.057 121.271 121.223 0.175 0.000 2.072 74 L HA -0.070 4.271 4.340 0.002 0.000 0.205 74 L C 2.987 179.911 176.870 0.090 0.000 1.079 74 L CA 0.783 55.697 54.840 0.122 0.000 0.752 74 L CB -0.520 41.623 42.059 0.141 0.000 0.906 74 L HN 0.185 nan 8.230 nan 0.000 0.436 75 A N 0.360 123.235 122.820 0.091 0.000 1.902 75 A HA -0.128 4.193 4.320 0.002 0.000 0.217 75 A C 2.552 180.149 177.584 0.022 0.000 1.181 75 A CA 1.718 53.821 52.037 0.111 0.000 0.623 75 A CB -0.634 18.421 19.000 0.091 0.000 0.818 75 A HN 0.381 nan 8.150 nan 0.000 0.443 76 A N -0.344 122.480 122.820 0.007 0.000 1.898 76 A HA -0.151 4.170 4.320 0.002 0.000 0.216 76 A C 2.260 179.821 177.584 -0.037 0.000 1.181 76 A CA 1.662 53.686 52.037 -0.021 0.000 0.620 76 A CB -0.530 18.454 19.000 -0.027 0.000 0.819 76 A HN 0.542 nan 8.150 nan 0.000 0.442 77 R N 0.096 120.589 120.500 -0.012 0.000 2.091 77 R HA -0.134 4.207 4.340 0.002 0.000 0.238 77 R C 1.232 177.483 176.300 -0.082 0.000 1.136 77 R CA 1.952 58.039 56.100 -0.022 0.000 0.959 77 R CB -0.375 29.933 30.300 0.013 0.000 0.856 77 R HN 0.712 nan 8.270 nan 0.000 0.437 78 N N -1.100 117.512 118.700 -0.147 0.000 2.336 78 N HA 0.070 4.811 4.740 0.002 0.000 0.189 78 N C 0.220 175.428 175.510 -0.505 0.000 1.113 78 N CA 0.331 53.202 53.050 -0.298 0.000 0.858 78 N CB 0.855 39.158 38.487 -0.305 0.000 0.970 78 N HN 0.433 nan 8.380 nan 0.000 0.471 79 G N 1.556 110.161 108.800 -0.325 0.000 2.160 79 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 79 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 79 G C -0.558 174.217 174.900 -0.208 0.000 1.022 79 G CA -0.324 44.637 45.100 -0.230 0.000 0.741 79 G HN 0.488 nan 8.290 nan 0.000 0.508 80 H N 0.014 119.069 119.070 -0.024 0.000 3.014 80 H HA 0.319 4.876 4.556 0.001 0.000 0.266 80 H C 1.546 176.860 175.328 -0.023 0.000 1.455 80 H CA -0.123 55.907 56.048 -0.030 0.000 1.402 80 H CB 0.905 30.641 29.762 -0.043 0.000 1.626 80 H HN 0.259 nan 8.280 nan 0.000 0.520 81 L N 2.374 123.647 121.223 0.083 0.000 2.012 81 L HA -0.155 4.186 4.340 0.002 0.000 0.210 81 L C 1.966 178.859 176.870 0.038 0.000 1.073 81 L CA 1.814 56.679 54.840 0.041 0.000 0.748 81 L CB 0.045 42.120 42.059 0.026 0.000 0.891 81 L HN 0.381 nan 8.230 nan 0.000 0.431 82 E N -0.652 119.571 120.200 0.039 0.000 2.106 82 E HA -0.128 4.223 4.350 0.002 0.000 0.192 82 E C 2.346 178.957 176.600 0.017 0.000 0.984 82 E CA 1.345 57.758 56.400 0.022 0.000 0.806 82 E CB -0.476 29.233 29.700 0.015 0.000 0.750 82 E HN 0.429 nan 8.360 nan 0.000 0.458 83 V N 1.037 120.965 119.914 0.025 0.000 2.343 83 V HA -0.207 3.913 4.120 0.002 0.000 0.247 83 V C 2.562 178.665 176.094 0.016 0.000 1.051 83 V CA 1.206 63.514 62.300 0.014 0.000 1.036 83 V CB -0.500 31.328 31.823 0.010 0.000 0.654 83 V HN 0.061 nan 8.190 nan 0.000 0.451 84 V N -0.055 119.876 119.914 0.028 0.000 2.332 84 V HA -0.332 3.789 4.120 0.002 0.000 0.248 84 V C 2.440 178.535 176.094 0.002 0.000 1.055 84 V CA 2.492 64.798 62.300 0.009 0.000 1.038 84 V CB -0.659 31.169 31.823 0.008 0.000 0.651 84 V HN 0.566 nan 8.190 nan 0.000 0.450 85 K N -0.475 119.929 120.400 0.006 0.000 2.032 85 K HA -0.226 4.095 4.320 0.002 0.000 0.209 85 K C 2.150 178.751 176.600 0.002 0.000 1.048 85 K CA 1.738 58.027 56.287 0.004 0.000 0.927 85 K CB -0.264 32.240 32.500 0.006 0.000 0.712 85 K HN 0.305 nan 8.250 nan 0.000 0.441 86 L N 1.486 122.710 121.223 0.001 0.000 2.046 86 L HA -0.138 4.203 4.340 0.002 0.000 0.208 86 L C 1.982 178.849 176.870 -0.006 0.000 1.077 86 L CA 1.505 56.343 54.840 -0.002 0.000 0.747 86 L CB -0.390 41.667 42.059 -0.003 0.000 0.896 86 L HN 0.240 nan 8.230 nan 0.000 0.432 87 L N -1.509 119.707 121.223 -0.011 0.000 2.017 87 L HA -0.258 4.083 4.340 0.002 0.000 0.208 87 L C 2.496 179.360 176.870 -0.011 0.000 1.073 87 L CA 1.293 56.121 54.840 -0.020 0.000 0.745 87 L CB -0.598 41.441 42.059 -0.034 0.000 0.894 87 L HN 0.279 nan 8.230 nan 0.000 0.432 88 L N -0.466 120.754 121.223 -0.005 0.000 2.083 88 L HA -0.225 4.116 4.340 0.002 0.000 0.209 88 L C 2.470 179.347 176.870 0.012 0.000 1.083 88 L CA 1.334 56.178 54.840 0.007 0.000 0.752 88 L CB -0.482 41.581 42.059 0.005 0.000 0.899 88 L HN 0.291 nan 8.230 nan 0.000 0.433 89 E N -0.035 120.169 120.200 0.006 0.000 2.204 89 E HA -0.151 4.200 4.350 0.002 0.000 0.194 89 E C 1.952 178.558 176.600 0.009 0.000 0.989 89 E CA 0.912 57.316 56.400 0.007 0.000 0.824 89 E CB -0.086 29.617 29.700 0.004 0.000 0.756 89 E HN 0.478 nan 8.360 nan 0.000 0.477 90 A N 0.078 122.902 122.820 0.007 0.000 2.259 90 A HA 0.292 4.613 4.320 0.002 0.000 0.208 90 A C 1.540 179.136 177.584 0.020 0.000 1.201 90 A CA 0.706 52.748 52.037 0.008 0.000 0.824 90 A CB -0.221 18.778 19.000 -0.002 0.000 0.838 90 A HN 0.306 nan 8.150 nan 0.000 0.485 91 G N -2.005 106.816 108.800 0.034 0.000 2.141 91 G HA2 0.127 4.088 3.960 0.002 0.000 0.231 91 G HA3 0.127 4.088 3.960 0.002 0.000 0.231 91 G C 0.404 175.376 174.900 0.120 0.000 0.984 91 G CA 0.164 45.305 45.100 0.069 0.000 0.660 91 G HN 1.532 nan 8.290 nan 0.000 0.525 92 A N -0.278 122.577 122.820 0.058 0.000 2.425 92 A HA 0.772 5.092 4.320 0.002 0.000 0.242 92 A C 0.062 177.702 177.584 0.094 0.000 1.077 92 A CA 0.855 52.895 52.037 0.005 0.000 0.781 92 A CB 0.279 19.242 19.000 -0.061 0.000 1.020 92 A HN 1.890 nan 8.150 nan 0.000 0.494 93 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 93 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 93 Y CA 0.000 58.068 58.100 -0.054 0.000 1.940 93 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 93 Y HN 0.000 nan 8.280 nan 0.000 0.758