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 1t6i_1_B DATA FIRST_RESID 8 DATA SEQUENCE VYDPAQARIE AESVKAVQEK XAGNDDPHFQ TRATVIKEQR AELAKHHVSV DATA SEQUENCE LWSDYFKPPH FEKYPELHQL VNDTLKAXSA AKGSKDPATG QKALDYIAQI DATA SEQUENCE DKIFWETKKA 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.818 176.094 -0.461 0.000 1.182 8 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 8 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 9 Y N 1.759 122.032 120.300 -0.045 0.000 2.598 9 Y HA 0.959 5.514 4.550 0.008 0.000 0.340 9 Y C -0.084 175.604 175.900 -0.353 0.000 1.038 9 Y CA -0.572 57.419 58.100 -0.181 0.000 1.100 9 Y CB 2.031 40.367 38.460 -0.207 0.000 1.281 9 Y HN 0.938 nan 8.280 nan 0.000 0.488 10 D N 0.269 120.404 120.400 -0.442 0.000 2.711 10 D HA 0.191 4.837 4.640 0.009 0.000 0.204 10 D C -2.666 173.275 176.300 -0.597 0.000 1.257 10 D CA -1.403 52.190 54.000 -0.678 0.000 0.808 10 D CB 2.531 43.203 40.800 -0.213 0.000 1.780 10 D HN 0.152 nan 8.370 nan 0.000 0.537 11 P HA 0.102 nan 4.420 nan 0.000 0.239 11 P C 0.896 178.074 177.300 -0.203 0.000 1.184 11 P CA 0.438 63.299 63.100 -0.398 0.000 0.760 11 P CB 0.280 31.758 31.700 -0.370 0.000 0.884 12 A N -0.046 122.668 122.820 -0.176 0.000 1.972 12 A HA -0.234 4.091 4.320 0.009 0.000 0.219 12 A C 2.158 179.663 177.584 -0.132 0.000 1.169 12 A CA 1.309 53.289 52.037 -0.095 0.000 0.635 12 A CB -0.878 18.090 19.000 -0.053 0.000 0.810 12 A HN 0.211 nan 8.150 nan 0.000 0.446 13 Q N -0.762 118.896 119.800 -0.237 0.000 2.167 13 Q HA -0.088 4.257 4.340 0.009 0.000 0.202 13 Q C 2.348 178.183 176.000 -0.275 0.000 0.970 13 Q CA 1.265 56.831 55.803 -0.395 0.000 0.855 13 Q CB -0.292 27.986 28.738 -0.767 0.000 0.911 13 Q HN 0.709 nan 8.270 nan 0.000 0.438 14 A N 1.125 123.869 122.820 -0.127 0.000 1.903 14 A HA -0.121 4.204 4.320 0.009 0.000 0.213 14 A C 2.031 179.636 177.584 0.034 0.000 1.185 14 A CA 0.957 53.021 52.037 0.045 0.000 0.628 14 A CB -0.370 18.660 19.000 0.050 0.000 0.830 14 A HN 0.184 nan 8.150 nan 0.000 0.446 15 R N -0.127 120.370 120.500 -0.003 0.000 2.091 15 R HA -0.095 4.250 4.340 0.009 0.000 0.238 15 R C 1.838 178.146 176.300 0.013 0.000 1.136 15 R CA 1.866 57.972 56.100 0.010 0.000 0.959 15 R CB -0.419 29.882 30.300 0.002 0.000 0.856 15 R HN 0.521 nan 8.270 nan 0.000 0.437 16 I N 0.911 121.479 120.570 -0.002 0.000 2.286 16 I HA -0.220 3.955 4.170 0.009 0.000 0.248 16 I C 2.034 178.166 176.117 0.025 0.000 1.115 16 I CA 1.130 62.432 61.300 0.004 0.000 1.392 16 I CB -0.165 37.827 38.000 -0.014 0.000 1.065 16 I HN 0.192 nan 8.210 nan 0.000 0.418 17 E N 0.728 120.956 120.200 0.048 0.000 2.216 17 E HA -0.047 4.309 4.350 0.009 0.000 0.192 17 E C 2.260 178.892 176.600 0.053 0.000 0.988 17 E CA 1.115 57.557 56.400 0.069 0.000 0.834 17 E CB -0.110 29.670 29.700 0.133 0.000 0.772 17 E HN 0.476 nan 8.360 nan 0.000 0.479 18 A N 0.860 123.711 122.820 0.050 0.000 2.016 18 A HA -0.095 4.231 4.320 0.009 0.000 0.217 18 A C 1.981 179.585 177.584 0.034 0.000 1.162 18 A CA 0.971 53.033 52.037 0.043 0.000 0.662 18 A CB -0.179 18.850 19.000 0.048 0.000 0.812 18 A HN 0.096 nan 8.150 nan 0.000 0.450 19 E N -0.211 120.007 120.200 0.030 0.000 2.285 19 E HA -0.033 4.323 4.350 0.009 0.000 0.194 19 E C 1.907 178.521 176.600 0.023 0.000 0.997 19 E CA 0.917 57.331 56.400 0.024 0.000 0.845 19 E CB 0.065 29.776 29.700 0.020 0.000 0.782 19 E HN 0.555 nan 8.360 nan 0.000 0.491 20 S N -0.782 114.933 115.700 0.024 0.000 2.436 20 S HA -0.062 4.413 4.470 0.009 0.000 0.228 20 S C 1.888 176.498 174.600 0.017 0.000 1.014 20 S CA 0.475 58.688 58.200 0.021 0.000 0.950 20 S CB 0.190 63.403 63.200 0.021 0.000 0.784 20 S HN 0.089 nan 8.310 nan 0.000 0.504 21 V N 2.167 122.091 119.914 0.017 0.000 2.307 21 V HA -0.126 4.000 4.120 0.009 0.000 0.245 21 V C 2.419 178.521 176.094 0.013 0.000 1.045 21 V CA 1.608 63.914 62.300 0.011 0.000 1.024 21 V CB -0.474 31.357 31.823 0.014 0.000 0.651 21 V HN 0.408 nan 8.190 nan 0.000 0.449 22 K N 0.362 120.774 120.400 0.020 0.000 2.097 22 K HA -0.146 4.180 4.320 0.009 0.000 0.206 22 K C 2.158 178.773 176.600 0.025 0.000 1.049 22 K CA 1.482 57.783 56.287 0.022 0.000 0.933 22 K CB -0.275 32.239 32.500 0.024 0.000 0.717 22 K HN 0.421 nan 8.250 nan 0.000 0.442 23 A N 0.570 123.406 122.820 0.027 0.000 1.969 23 A HA -0.079 4.246 4.320 0.009 0.000 0.218 23 A C 2.147 179.758 177.584 0.045 0.000 1.169 23 A CA 1.291 53.348 52.037 0.034 0.000 0.635 23 A CB -0.350 18.669 19.000 0.032 0.000 0.810 23 A HN 0.180 nan 8.150 nan 0.000 0.445 24 V N -0.330 119.603 119.914 0.031 0.000 2.488 24 V HA -0.236 3.890 4.120 0.009 0.000 0.246 24 V C 2.546 178.654 176.094 0.023 0.000 1.046 24 V CA 1.979 64.292 62.300 0.022 0.000 1.053 24 V CB -0.661 31.148 31.823 -0.023 0.000 0.679 24 V HN 0.631 nan 8.190 nan 0.000 0.458 25 Q N -0.330 119.481 119.800 0.019 0.000 2.124 25 Q HA -0.227 4.119 4.340 0.009 0.000 0.202 25 Q C 2.200 178.225 176.000 0.042 0.000 0.977 25 Q CA 1.705 57.520 55.803 0.021 0.000 0.850 25 Q CB -0.095 28.653 28.738 0.016 0.000 0.901 25 Q HN 0.690 nan 8.270 nan 0.000 0.429 26 E N 0.469 120.698 120.200 0.048 0.000 2.152 26 E HA -0.048 4.308 4.350 0.009 0.000 0.192 26 E C 0.559 177.207 176.600 0.079 0.000 0.983 26 E CA 0.409 56.841 56.400 0.053 0.000 0.818 26 E CB 0.220 29.945 29.700 0.042 0.000 0.758 26 E HN 0.148 nan 8.360 nan 0.000 0.467 30 G N 0.039 108.868 108.800 0.048 0.000 3.393 30 G HA2 0.394 4.360 3.960 0.009 0.000 0.255 30 G HA3 0.394 4.360 3.960 0.009 0.000 0.255 30 G C -0.046 174.842 174.900 -0.019 0.000 1.097 30 G CA 0.404 45.509 45.100 0.009 0.000 0.780 30 G HN 0.296 nan 8.290 nan 0.000 0.540 31 N N -0.042 118.669 118.700 0.018 0.000 2.324 31 N HA 0.206 4.952 4.740 0.009 0.000 0.285 31 N C -0.911 174.649 175.510 0.084 0.000 1.076 31 N CA -0.432 52.617 53.050 -0.001 0.000 0.864 31 N CB 2.359 40.769 38.487 -0.129 0.000 1.632 31 N HN -0.159 nan 8.380 nan 0.000 0.478 32 D N 0.353 120.790 120.400 0.062 0.000 2.423 32 D HA -0.003 4.642 4.640 0.009 0.000 0.208 32 D C -0.551 175.804 176.300 0.091 0.000 1.068 32 D CA 0.097 54.140 54.000 0.072 0.000 0.860 32 D CB 0.681 41.507 40.800 0.043 0.000 0.992 32 D HN 0.621 nan 8.370 nan 0.000 0.504 33 D N 1.692 122.154 120.400 0.103 0.000 2.570 33 D HA -0.059 4.586 4.640 0.009 0.000 0.243 33 D C -1.513 174.884 176.300 0.161 0.000 1.171 33 D CA -0.899 53.177 54.000 0.126 0.000 0.879 33 D CB 1.528 42.409 40.800 0.135 0.000 1.143 33 D HN -0.078 nan 8.370 nan 0.000 0.511 34 P HA -0.199 nan 4.420 nan 0.000 0.216 34 P C 0.756 178.132 177.300 0.127 0.000 1.150 34 P CA 1.125 64.287 63.100 0.105 0.000 0.843 34 P CB 0.099 31.849 31.700 0.084 0.000 0.787 35 H N -1.768 117.345 119.070 0.071 0.000 2.357 35 H HA -0.114 4.449 4.556 0.011 0.000 0.301 35 H C 1.761 177.140 175.328 0.085 0.000 1.082 35 H CA 1.422 57.510 56.048 0.066 0.000 1.342 35 H CB -0.938 28.867 29.762 0.072 0.000 1.389 35 H HN 0.059 nan 8.280 nan 0.000 0.511 36 F N 0.489 120.416 119.950 -0.039 0.000 2.206 36 F HA -0.135 4.392 4.527 0.000 0.000 0.298 36 F C 2.337 178.088 175.800 -0.081 0.000 1.090 36 F CA 1.055 59.003 58.000 -0.087 0.000 1.323 36 F CB -0.017 38.975 39.000 -0.013 0.000 1.028 36 F HN 0.149 nan 8.300 nan 0.000 0.492 37 Q N -0.032 119.719 119.800 -0.081 0.000 2.084 37 Q HA -0.160 4.186 4.340 0.009 0.000 0.202 37 Q C 2.167 178.045 176.000 -0.204 0.000 0.978 37 Q CA 2.201 57.922 55.803 -0.135 0.000 0.844 37 Q CB -0.743 27.992 28.738 -0.004 0.000 0.898 37 Q HN 0.407 nan 8.270 nan 0.000 0.426 38 T N 0.670 115.122 114.554 -0.169 0.000 2.737 38 T HA -0.096 4.260 4.350 0.009 0.000 0.265 38 T C 1.902 176.463 174.700 -0.233 0.000 1.038 38 T CA 0.976 62.980 62.100 -0.159 0.000 1.144 38 T CB -0.106 68.701 68.868 -0.101 0.000 0.866 38 T HN 0.257 nan 8.240 nan 0.000 0.434 39 R N 0.856 121.145 120.500 -0.352 0.000 2.081 39 R HA 0.035 4.381 4.340 0.009 0.000 0.235 39 R C 2.765 178.861 176.300 -0.340 0.000 1.131 39 R CA 1.306 57.199 56.100 -0.346 0.000 0.960 39 R CB -0.439 29.621 30.300 -0.401 0.000 0.856 39 R HN 0.365 nan 8.270 nan 0.000 0.436 40 A N 0.082 122.599 122.820 -0.506 0.000 2.015 40 A HA -0.091 4.235 4.320 0.009 0.000 0.219 40 A C 2.019 179.452 177.584 -0.251 0.000 1.163 40 A CA 1.522 53.288 52.037 -0.451 0.000 0.646 40 A CB -0.385 18.198 19.000 -0.695 0.000 0.806 40 A HN 0.255 nan 8.150 nan 0.000 0.448 41 T N -0.540 113.886 114.554 -0.214 0.000 2.857 41 T HA -0.065 4.290 4.350 0.009 0.000 0.266 41 T C 1.872 176.509 174.700 -0.106 0.000 1.048 41 T CA 1.395 63.416 62.100 -0.131 0.000 1.139 41 T CB -0.284 68.519 68.868 -0.108 0.000 0.874 41 T HN 0.157 nan 8.240 nan 0.000 0.455 42 V N 1.518 121.362 119.914 -0.117 0.000 2.295 42 V HA -0.113 4.012 4.120 0.009 0.000 0.246 42 V C 2.372 178.418 176.094 -0.079 0.000 1.049 42 V CA 1.457 63.704 62.300 -0.089 0.000 1.024 42 V CB -0.584 31.184 31.823 -0.091 0.000 0.648 42 V HN 0.469 nan 8.190 nan 0.000 0.447 43 I N -0.153 120.358 120.570 -0.098 0.000 2.315 43 I HA -0.242 3.934 4.170 0.009 0.000 0.248 43 I C 2.539 178.621 176.117 -0.058 0.000 1.117 43 I CA 1.690 62.945 61.300 -0.075 0.000 1.404 43 I CB -0.373 37.575 38.000 -0.086 0.000 1.071 43 I HN 0.260 nan 8.210 nan 0.000 0.419 44 K N 1.082 121.440 120.400 -0.069 0.000 2.097 44 K HA -0.248 4.077 4.320 0.009 0.000 0.205 44 K C 2.048 178.627 176.600 -0.036 0.000 1.050 44 K CA 1.576 57.834 56.287 -0.048 0.000 0.938 44 K CB 0.043 32.510 32.500 -0.055 0.000 0.718 44 K HN 0.074 nan 8.250 nan 0.000 0.442 45 E N 0.499 120.673 120.200 -0.043 0.000 2.204 45 E HA -0.165 4.191 4.350 0.009 0.000 0.194 45 E C 1.889 178.471 176.600 -0.031 0.000 0.989 45 E CA 1.225 57.603 56.400 -0.035 0.000 0.824 45 E CB 0.156 29.832 29.700 -0.039 0.000 0.756 45 E HN 0.344 nan 8.360 nan 0.000 0.477 46 Q N -0.703 119.077 119.800 -0.033 0.000 2.033 46 Q HA -0.054 4.292 4.340 0.009 0.000 0.196 46 Q C 1.878 177.867 176.000 -0.019 0.000 0.970 46 Q CA 0.983 56.768 55.803 -0.030 0.000 0.828 46 Q CB 0.148 28.868 28.738 -0.031 0.000 0.895 46 Q HN 0.093 nan 8.270 nan 0.000 0.440 47 R N -0.062 120.432 120.500 -0.011 0.000 2.148 47 R HA 0.038 4.384 4.340 0.009 0.000 0.223 47 R C 1.875 178.184 176.300 0.016 0.000 1.088 47 R CA 1.022 57.127 56.100 0.009 0.000 0.985 47 R CB -0.888 29.420 30.300 0.013 0.000 0.880 47 R HN 0.243 nan 8.270 nan 0.000 0.451 48 A N 1.284 124.105 122.820 0.003 0.000 1.898 48 A HA -0.146 4.179 4.320 0.009 0.000 0.216 48 A C 2.066 179.654 177.584 0.006 0.000 1.181 48 A CA 1.414 53.455 52.037 0.006 0.000 0.620 48 A CB -0.269 18.729 19.000 -0.004 0.000 0.819 48 A HN 0.200 nan 8.150 nan 0.000 0.442 49 E N -0.378 119.819 120.200 -0.005 0.000 2.274 49 E HA 0.034 4.390 4.350 0.009 0.000 0.194 49 E C 1.775 178.370 176.600 -0.007 0.000 0.996 49 E CA 0.390 56.785 56.400 -0.008 0.000 0.840 49 E CB -0.223 29.463 29.700 -0.023 0.000 0.772 49 E HN 0.600 nan 8.360 nan 0.000 0.491 50 L N -0.727 120.487 121.223 -0.014 0.000 2.131 50 L HA -0.022 4.324 4.340 0.009 0.000 0.206 50 L C 2.190 179.058 176.870 -0.003 0.000 1.087 50 L CA 0.966 55.780 54.840 -0.044 0.000 0.767 50 L CB -0.268 41.786 42.059 -0.008 0.000 0.917 50 L HN 0.189 nan 8.230 nan 0.000 0.441 51 A N -0.174 122.689 122.820 0.071 0.000 1.930 51 A HA -0.201 4.125 4.320 0.009 0.000 0.217 51 A C 2.228 179.865 177.584 0.088 0.000 1.175 51 A CA 1.409 53.518 52.037 0.120 0.000 0.627 51 A CB -0.246 18.805 19.000 0.085 0.000 0.815 51 A HN 0.282 nan 8.150 nan 0.000 0.443 52 K N -1.494 118.936 120.400 0.051 0.000 2.148 52 K HA -0.144 4.182 4.320 0.009 0.000 0.204 52 K C 2.000 178.634 176.600 0.057 0.000 1.050 52 K CA 1.401 57.711 56.287 0.038 0.000 0.942 52 K CB -0.233 32.279 32.500 0.019 0.000 0.724 52 K HN 0.720 nan 8.250 nan 0.000 0.446 53 H N 0.364 119.396 119.070 -0.064 0.000 2.333 53 H HA -0.064 4.497 4.556 0.008 0.000 0.302 53 H C 1.878 177.182 175.328 -0.040 0.000 1.075 53 H CA 1.691 57.683 56.048 -0.094 0.000 1.348 53 H CB 0.094 29.725 29.762 -0.219 0.000 1.393 53 H HN 0.217 nan 8.280 nan 0.000 0.509 54 H N -0.723 118.352 119.070 0.007 0.000 2.421 54 H HA -0.067 4.494 4.556 0.009 0.000 0.298 54 H C 2.507 177.820 175.328 -0.026 0.000 1.087 54 H CA 1.357 57.383 56.048 -0.037 0.000 1.330 54 H CB -0.298 29.472 29.762 0.012 0.000 1.388 54 H HN 0.267 nan 8.280 nan 0.000 0.526 55 V N 0.193 120.179 119.914 0.120 0.000 2.379 55 V HA -0.201 3.924 4.120 0.009 0.000 0.245 55 V C 2.709 178.887 176.094 0.141 0.000 1.044 55 V CA 1.792 64.155 62.300 0.105 0.000 1.036 55 V CB -0.572 31.291 31.823 0.067 0.000 0.664 55 V HN 0.392 nan 8.190 nan 0.000 0.453 56 S N -0.192 115.566 115.700 0.096 0.000 2.368 56 S HA -0.165 4.311 4.470 0.009 0.000 0.225 56 S C 2.002 176.722 174.600 0.200 0.000 1.030 56 S CA 1.892 60.189 58.200 0.161 0.000 0.999 56 S CB -0.211 63.043 63.200 0.091 0.000 0.844 56 S HN 0.311 nan 8.310 nan 0.000 0.459 57 V N 1.953 121.889 119.914 0.037 0.000 2.490 57 V HA -0.123 4.003 4.120 0.009 0.000 0.250 57 V C 2.412 178.554 176.094 0.081 0.000 1.061 57 V CA 1.683 64.008 62.300 0.042 0.000 1.064 57 V CB -0.679 31.118 31.823 -0.043 0.000 0.670 57 V HN 0.463 nan 8.190 nan 0.000 0.461 58 L N -1.676 119.605 121.223 0.097 0.000 2.017 58 L HA -0.214 4.132 4.340 0.009 0.000 0.208 58 L C 2.309 179.290 176.870 0.185 0.000 1.073 58 L CA 2.233 57.070 54.840 -0.005 0.000 0.745 58 L CB -0.505 41.576 42.059 0.037 0.000 0.894 58 L HN 0.509 nan 8.230 nan 0.000 0.432 59 W N 0.585 122.044 121.300 0.265 0.000 2.363 59 W HA -0.223 4.443 4.660 0.009 0.000 0.296 59 W C 2.882 179.603 176.519 0.336 0.000 1.212 59 W CA 1.783 59.396 57.345 0.448 0.000 1.260 59 W CB -0.112 29.548 29.460 0.334 0.000 1.131 59 W HN 0.263 nan 8.180 nan 0.000 0.530 60 S N -1.657 114.148 115.700 0.176 0.000 2.441 60 S HA -0.042 4.434 4.470 0.009 0.000 0.224 60 S C 1.260 175.828 174.600 -0.054 0.000 1.043 60 S CA 1.192 59.377 58.200 -0.025 0.000 0.948 60 S CB -0.293 62.957 63.200 0.083 0.000 0.810 60 S HN 0.140 nan 8.310 nan 0.000 0.504 61 D N -0.589 119.772 120.400 -0.065 0.000 2.431 61 D HA 0.194 4.840 4.640 0.009 0.000 0.227 61 D C 1.346 177.434 176.300 -0.354 0.000 1.030 61 D CA 0.430 54.357 54.000 -0.121 0.000 0.897 61 D CB -0.219 40.608 40.800 0.046 0.000 1.058 61 D HN 0.470 nan 8.370 nan 0.000 0.500 62 Y N 0.812 120.702 120.300 -0.683 0.000 2.222 62 Y HA 0.196 4.753 4.550 0.012 0.000 0.290 62 Y C 0.267 175.910 175.900 -0.428 0.000 1.123 62 Y CA 0.184 57.804 58.100 -0.800 0.000 1.120 62 Y CB -0.241 37.546 38.460 -1.122 0.000 1.060 62 Y HN -0.296 nan 8.280 nan 0.000 0.508 63 F N 3.947 123.686 119.950 -0.353 0.000 2.518 63 F HA 0.093 4.624 4.527 0.008 0.000 0.375 63 F C 0.438 176.048 175.800 -0.316 0.000 1.097 63 F CA 0.091 57.858 58.000 -0.388 0.000 1.108 63 F CB 0.013 38.804 39.000 -0.348 0.000 1.078 63 F HN -0.007 nan 8.300 nan 0.000 0.564 64 K N 5.172 125.554 120.400 -0.031 0.000 2.109 64 K HA 0.230 4.556 4.320 0.009 0.000 0.243 64 K C -1.676 174.796 176.600 -0.213 0.000 1.006 64 K CA -1.663 54.530 56.287 -0.157 0.000 0.917 64 K CB 0.636 32.971 32.500 -0.275 0.000 1.081 64 K HN 0.131 nan 8.250 nan 0.000 0.468 65 P HA -0.141 nan 4.420 nan 0.000 0.217 65 P C -1.776 175.486 177.300 -0.064 0.000 1.148 65 P CA 1.346 64.497 63.100 0.085 0.000 0.834 65 P CB -0.460 31.284 31.700 0.073 0.000 0.783 66 P HA -0.135 nan 4.420 nan 0.000 0.222 66 P C 0.952 178.132 177.300 -0.200 0.000 1.147 66 P CA 1.377 64.332 63.100 -0.241 0.000 0.790 66 P CB -0.414 31.082 31.700 -0.341 0.000 0.780 67 H N -2.606 116.365 119.070 -0.165 0.000 2.428 67 H HA 0.041 4.603 4.556 0.011 0.000 0.296 67 H C 1.430 176.655 175.328 -0.172 0.000 1.062 67 H CA 0.719 56.671 56.048 -0.160 0.000 1.350 67 H CB -0.609 28.953 29.762 -0.333 0.000 1.403 67 H HN 0.169 nan 8.280 nan 0.000 0.533 68 F N 0.773 120.747 119.950 0.040 0.000 2.456 68 F HA -0.029 4.504 4.527 0.009 0.000 0.298 68 F C 1.970 177.750 175.800 -0.033 0.000 1.104 68 F CA 0.595 58.540 58.000 -0.092 0.000 1.435 68 F CB 0.215 39.074 39.000 -0.234 0.000 1.078 68 F HN 0.172 nan 8.300 nan 0.000 0.546 69 E N 0.153 120.428 120.200 0.125 0.000 2.140 69 E HA -0.116 4.240 4.350 0.009 0.000 0.191 69 E C 1.893 178.484 176.600 -0.015 0.000 0.973 69 E CA 0.482 56.915 56.400 0.054 0.000 0.829 69 E CB 0.041 29.754 29.700 0.022 0.000 0.781 69 E HN 0.181 nan 8.360 nan 0.000 0.466 70 K N -0.162 120.203 120.400 -0.059 0.000 2.228 70 K HA -0.026 4.300 4.320 0.009 0.000 0.202 70 K C -0.356 175.949 176.600 -0.491 0.000 1.051 70 K CA 0.800 56.930 56.287 -0.262 0.000 0.960 70 K CB 0.324 32.659 32.500 -0.275 0.000 0.743 70 K HN 0.030 nan 8.250 nan 0.000 0.458 71 Y N 0.181 120.480 120.300 -0.002 0.000 2.646 71 Y HA 0.248 4.805 4.550 0.011 0.000 0.334 71 Y C -2.026 173.892 175.900 0.030 0.000 1.004 71 Y CA -2.316 55.782 58.100 -0.004 0.000 1.301 71 Y CB 1.653 40.079 38.460 -0.057 0.000 1.093 71 Y HN 0.039 nan 8.280 nan 0.000 0.530 72 P HA -0.149 nan 4.420 nan 0.000 0.230 72 P C 0.764 178.154 177.300 0.150 0.000 1.158 72 P CA 1.239 64.418 63.100 0.131 0.000 0.769 72 P CB 0.552 32.303 31.700 0.085 0.000 0.807 73 E N -0.158 120.133 120.200 0.152 0.000 2.472 73 E HA -0.019 4.337 4.350 0.009 0.000 0.196 73 E C 1.805 178.488 176.600 0.137 0.000 1.033 73 E CA -0.050 56.433 56.400 0.137 0.000 0.886 73 E CB -0.961 28.810 29.700 0.119 0.000 0.944 73 E HN 0.115 nan 8.360 nan 0.000 0.492 74 L N 1.822 123.131 121.223 0.143 0.000 2.042 74 L HA -0.172 4.173 4.340 0.009 0.000 0.210 74 L C 2.312 179.289 176.870 0.180 0.000 1.076 74 L CA 1.834 56.722 54.840 0.080 0.000 0.749 74 L CB -0.795 41.236 42.059 -0.048 0.000 0.893 74 L HN 0.132 nan 8.230 nan 0.000 0.432 75 H N -1.006 118.213 119.070 0.248 0.000 2.319 75 H HA -0.201 4.360 4.556 0.009 0.000 0.297 75 H C 2.221 177.505 175.328 -0.072 0.000 1.097 75 H CA 1.959 58.097 56.048 0.150 0.000 1.285 75 H CB -0.113 29.703 29.762 0.090 0.000 1.368 75 H HN 0.409 nan 8.280 nan 0.000 0.495 76 Q N 0.427 120.294 119.800 0.111 0.000 2.137 76 Q HA -0.048 4.298 4.340 0.009 0.000 0.198 76 Q C 2.337 178.316 176.000 -0.035 0.000 0.960 76 Q CA 0.586 56.391 55.803 0.004 0.000 0.847 76 Q CB -0.423 28.337 28.738 0.037 0.000 0.915 76 Q HN 0.305 nan 8.270 nan 0.000 0.448 77 L N -0.601 120.634 121.223 0.019 0.000 2.083 77 L HA -0.107 4.239 4.340 0.009 0.000 0.209 77 L C 1.927 178.764 176.870 -0.055 0.000 1.083 77 L CA 1.482 56.343 54.840 0.035 0.000 0.752 77 L CB -0.539 41.570 42.059 0.084 0.000 0.899 77 L HN 0.137 nan 8.230 nan 0.000 0.433 78 V N -0.133 119.720 119.914 -0.102 0.000 2.358 78 V HA -0.246 3.880 4.120 0.009 0.000 0.246 78 V C 2.459 178.385 176.094 -0.280 0.000 1.047 78 V CA 1.917 64.106 62.300 -0.184 0.000 1.035 78 V CB -0.916 30.726 31.823 -0.301 0.000 0.658 78 V HN 0.593 nan 8.190 nan 0.000 0.452 79 N N 0.145 118.653 118.700 -0.320 0.000 2.188 79 N HA -0.177 4.569 4.740 0.009 0.000 0.184 79 N C 1.448 176.794 175.510 -0.273 0.000 1.018 79 N CA 1.429 54.297 53.050 -0.302 0.000 0.858 79 N CB -0.034 38.287 38.487 -0.275 0.000 0.989 79 N HN 0.431 nan 8.380 nan 0.000 0.426 80 D N -0.410 119.803 120.400 -0.311 0.000 2.224 80 D HA -0.047 4.598 4.640 0.009 0.000 0.205 80 D C 1.518 177.384 176.300 -0.725 0.000 0.965 80 D CA 0.878 54.588 54.000 -0.482 0.000 0.852 80 D CB -0.185 40.307 40.800 -0.512 0.000 0.947 80 D HN 0.282 nan 8.370 nan 0.000 0.494 81 T N 0.789 115.018 114.554 -0.541 0.000 2.770 81 T HA 0.003 4.358 4.350 0.009 0.000 0.263 81 T C 2.226 176.800 174.700 -0.210 0.000 1.039 81 T CA 0.389 62.275 62.100 -0.358 0.000 1.142 81 T CB -0.156 68.639 68.868 -0.123 0.000 0.868 81 T HN 0.107 nan 8.240 nan 0.000 0.435 82 L N 0.454 121.565 121.223 -0.186 0.000 2.191 82 L HA -0.063 4.283 4.340 0.009 0.000 0.212 82 L C 2.544 179.341 176.870 -0.122 0.000 1.103 82 L CA 1.274 56.036 54.840 -0.129 0.000 0.769 82 L CB -0.391 41.584 42.059 -0.139 0.000 0.908 82 L HN 0.208 nan 8.230 nan 0.000 0.438 83 K N -0.140 120.161 120.400 -0.164 0.000 2.211 83 K HA 0.132 4.458 4.320 0.009 0.000 0.201 83 K C 1.158 177.691 176.600 -0.112 0.000 1.052 83 K CA 0.389 56.597 56.287 -0.131 0.000 0.973 83 K CB 0.107 32.523 32.500 -0.140 0.000 0.766 83 K HN 0.216 nan 8.250 nan 0.000 0.466 87 A N 1.847 124.654 122.820 -0.021 0.000 1.897 87 A HA 0.460 4.785 4.320 0.009 0.000 0.215 87 A C 2.191 179.773 177.584 -0.003 0.000 1.181 87 A CA 1.751 53.782 52.037 -0.011 0.000 0.620 87 A CB -0.943 18.054 19.000 -0.005 0.000 0.821 87 A HN 0.680 nan 8.150 nan 0.000 0.443 88 A N -0.191 122.630 122.820 0.001 0.000 1.969 88 A HA -0.140 4.186 4.320 0.009 0.000 0.218 88 A C 2.097 179.679 177.584 -0.003 0.000 1.169 88 A CA 1.888 53.928 52.037 0.006 0.000 0.635 88 A CB -0.420 18.589 19.000 0.015 0.000 0.810 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 K N -0.707 119.688 120.400 -0.008 0.000 2.147 89 K HA -0.093 4.233 4.320 0.009 0.000 0.205 89 K C 1.386 177.975 176.600 -0.018 0.000 1.049 89 K CA 1.273 57.551 56.287 -0.014 0.000 0.936 89 K CB -0.291 32.199 32.500 -0.016 0.000 0.722 89 K HN 0.408 nan 8.250 nan 0.000 0.446 90 G N -0.153 108.638 108.800 -0.015 0.000 3.605 90 G HA2 0.087 4.052 3.960 0.009 0.000 0.277 90 G HA3 0.087 4.052 3.960 0.009 0.000 0.277 90 G C -0.584 174.310 174.900 -0.011 0.000 1.093 90 G CA -0.284 44.807 45.100 -0.015 0.000 0.821 90 G HN 0.161 nan 8.290 nan 0.000 0.532 91 S N -0.626 115.069 115.700 -0.008 0.000 2.536 91 S HA 0.455 4.931 4.470 0.009 0.000 0.287 91 S C 0.664 175.262 174.600 -0.004 0.000 1.101 91 S CA -0.742 57.456 58.200 -0.003 0.000 0.950 91 S CB 1.443 64.645 63.200 0.003 0.000 1.056 91 S HN 0.162 nan 8.310 nan 0.000 0.481 92 K N 1.419 121.819 120.400 -0.001 0.000 2.393 92 K HA 0.125 4.451 4.320 0.009 0.000 0.193 92 K C -0.082 176.524 176.600 0.010 0.000 1.026 92 K CA -0.145 56.143 56.287 0.002 0.000 1.064 92 K CB 0.091 32.593 32.500 0.004 0.000 0.833 92 K HN 0.538 nan 8.250 nan 0.000 0.521 93 D N 2.266 122.672 120.400 0.011 0.000 2.358 93 D HA 0.039 4.685 4.640 0.009 0.000 0.258 93 D C -1.973 174.337 176.300 0.017 0.000 1.223 93 D CA -1.857 52.152 54.000 0.014 0.000 0.886 93 D CB 1.561 42.369 40.800 0.014 0.000 1.120 93 D HN -0.115 nan 8.370 nan 0.000 0.482 94 P HA -0.093 nan 4.420 nan 0.000 0.221 94 P C 0.797 178.110 177.300 0.021 0.000 1.145 94 P CA 0.765 63.877 63.100 0.020 0.000 0.795 94 P CB 0.316 32.028 31.700 0.021 0.000 0.775 95 A N -0.282 122.550 122.820 0.020 0.000 1.897 95 A HA -0.150 4.176 4.320 0.009 0.000 0.215 95 A C 2.212 179.814 177.584 0.029 0.000 1.181 95 A CA 2.228 54.278 52.037 0.021 0.000 0.620 95 A CB -1.902 17.109 19.000 0.018 0.000 0.821 95 A HN 0.312 nan 8.150 nan 0.000 0.443 96 T N -2.678 111.894 114.554 0.030 0.000 2.881 96 T HA 0.018 4.374 4.350 0.009 0.000 0.270 96 T C 1.772 176.498 174.700 0.044 0.000 1.068 96 T CA 1.513 63.635 62.100 0.038 0.000 1.131 96 T CB -0.619 68.265 68.868 0.027 0.000 0.871 96 T HN 0.383 nan 8.240 nan 0.000 0.479 97 G N 0.569 109.390 108.800 0.035 0.000 2.430 97 G HA2 -0.075 3.890 3.960 0.009 0.000 0.216 97 G HA3 -0.075 3.890 3.960 0.009 0.000 0.216 97 G C 1.605 176.531 174.900 0.042 0.000 1.146 97 G CA 0.537 45.658 45.100 0.036 0.000 0.793 97 G HN 0.514 nan 8.290 nan 0.000 0.537 98 Q N 0.732 120.554 119.800 0.037 0.000 2.245 98 Q HA 0.105 4.451 4.340 0.009 0.000 0.201 98 Q C 2.240 178.263 176.000 0.038 0.000 0.955 98 Q CA 1.231 57.053 55.803 0.031 0.000 0.870 98 Q CB -0.227 28.523 28.738 0.019 0.000 0.945 98 Q HN 0.507 nan 8.270 nan 0.000 0.461 99 K N -0.802 119.633 120.400 0.058 0.000 2.103 99 K HA -0.034 4.292 4.320 0.009 0.000 0.204 99 K C 1.769 178.487 176.600 0.197 0.000 1.052 99 K CA 1.069 57.410 56.287 0.090 0.000 0.945 99 K CB -0.167 32.405 32.500 0.119 0.000 0.722 99 K HN 0.220 nan 8.250 nan 0.000 0.443 100 A N 1.385 124.306 122.820 0.168 0.000 1.930 100 A HA -0.080 4.246 4.320 0.009 0.000 0.217 100 A C 2.096 179.771 177.584 0.153 0.000 1.175 100 A CA 1.002 53.145 52.037 0.176 0.000 0.627 100 A CB -0.501 18.553 19.000 0.090 0.000 0.815 100 A HN 0.313 nan 8.150 nan 0.000 0.443 101 L N -0.503 120.777 121.223 0.095 0.000 2.141 101 L HA -0.168 4.177 4.340 0.009 0.000 0.209 101 L C 1.777 178.684 176.870 0.061 0.000 1.094 101 L CA 1.254 56.135 54.840 0.068 0.000 0.763 101 L CB -0.384 41.701 42.059 0.043 0.000 0.908 101 L HN 0.305 nan 8.230 nan 0.000 0.437 102 D N -1.256 119.167 120.400 0.039 0.000 2.224 102 D HA -0.154 4.491 4.640 0.009 0.000 0.205 102 D C 1.962 178.234 176.300 -0.047 0.000 0.965 102 D CA 1.167 55.148 54.000 -0.032 0.000 0.852 102 D CB 0.074 40.808 40.800 -0.109 0.000 0.947 102 D HN 0.355 nan 8.370 nan 0.000 0.494 103 Y N 0.417 120.726 120.300 0.015 0.000 2.314 103 Y HA 0.063 4.617 4.550 0.008 0.000 0.294 103 Y C 2.352 178.264 175.900 0.020 0.000 1.119 103 Y CA 0.333 58.442 58.100 0.014 0.000 1.179 103 Y CB 0.138 38.602 38.460 0.007 0.000 1.025 103 Y HN -0.103 nan 8.280 nan 0.000 0.541 104 I N -0.688 119.990 120.570 0.180 0.000 2.394 104 I HA -0.278 3.898 4.170 0.009 0.000 0.251 104 I C 2.484 178.654 176.117 0.088 0.000 1.136 104 I CA 1.000 62.367 61.300 0.111 0.000 1.425 104 I CB -0.388 37.660 38.000 0.079 0.000 1.079 104 I HN 0.172 nan 8.210 nan 0.000 0.425 105 A N 0.083 122.948 122.820 0.075 0.000 1.969 105 A HA -0.226 4.100 4.320 0.009 0.000 0.218 105 A C 2.225 179.852 177.584 0.072 0.000 1.169 105 A CA 1.371 53.446 52.037 0.063 0.000 0.635 105 A CB -0.437 18.585 19.000 0.036 0.000 0.810 105 A HN 0.455 nan 8.150 nan 0.000 0.445 106 Q N -0.772 119.070 119.800 0.069 0.000 2.230 106 Q HA 0.047 4.393 4.340 0.009 0.000 0.202 106 Q C 1.811 177.859 176.000 0.080 0.000 0.963 106 Q CA 1.032 56.876 55.803 0.069 0.000 0.866 106 Q CB -0.145 28.632 28.738 0.064 0.000 0.931 106 Q HN 0.758 nan 8.270 nan 0.000 0.452 107 I N 0.451 121.082 120.570 0.101 0.000 2.406 107 I HA -0.203 3.972 4.170 0.009 0.000 0.249 107 I C 2.127 178.333 176.117 0.149 0.000 1.122 107 I CA 0.825 62.199 61.300 0.123 0.000 1.431 107 I CB -0.179 37.909 38.000 0.148 0.000 1.087 107 I HN 0.215 nan 8.210 nan 0.000 0.424 108 D N 1.457 121.932 120.400 0.124 0.000 2.144 108 D HA -0.227 4.419 4.640 0.009 0.000 0.199 108 D C 2.112 178.592 176.300 0.300 0.000 0.984 108 D CA 1.204 55.309 54.000 0.176 0.000 0.834 108 D CB 0.207 41.109 40.800 0.170 0.000 0.955 108 D HN 0.251 nan 8.370 nan 0.000 0.465 109 K N 0.352 120.875 120.400 0.205 0.000 2.025 109 K HA -0.093 4.232 4.320 0.009 0.000 0.207 109 K C 2.456 179.148 176.600 0.153 0.000 1.049 109 K CA 0.731 57.132 56.287 0.191 0.000 0.933 109 K CB -0.035 32.537 32.500 0.120 0.000 0.714 109 K HN 0.136 nan 8.250 nan 0.000 0.438 110 I N 0.529 121.125 120.570 0.044 0.000 2.315 110 I HA -0.243 3.932 4.170 0.009 0.000 0.248 110 I C 2.173 178.250 176.117 -0.067 0.000 1.117 110 I CA 0.836 62.029 61.300 -0.179 0.000 1.404 110 I CB -0.261 37.466 38.000 -0.455 0.000 1.071 110 I HN 0.169 nan 8.210 nan 0.000 0.419 111 F N 1.074 120.979 119.950 -0.074 0.000 2.069 111 F HA -0.265 4.269 4.527 0.013 0.000 0.298 111 F C 1.984 177.582 175.800 -0.336 0.000 1.113 111 F CA 1.817 59.661 58.000 -0.260 0.000 1.214 111 F CB -0.526 38.157 39.000 -0.528 0.000 0.978 111 F HN -0.006 nan 8.300 nan 0.000 0.474 112 W N 0.703 122.037 121.300 0.057 0.000 2.595 112 W HA -0.001 4.663 4.660 0.007 0.000 0.257 112 W C 2.170 178.668 176.519 -0.036 0.000 1.267 112 W CA 0.756 58.088 57.345 -0.022 0.000 1.300 112 W CB -0.416 29.099 29.460 0.092 0.000 1.120 112 W HN 0.075 nan 8.180 nan 0.000 0.618 113 E N -0.592 119.704 120.200 0.161 0.000 2.358 113 E HA -0.117 4.239 4.350 0.009 0.000 0.195 113 E C 1.952 178.632 176.600 0.132 0.000 1.010 113 E CA 1.477 57.975 56.400 0.163 0.000 0.856 113 E CB -0.049 29.779 29.700 0.212 0.000 0.795 113 E HN 0.256 nan 8.360 nan 0.000 0.504 114 T N -2.206 112.366 114.554 0.030 0.000 3.069 114 T HA 0.180 4.535 4.350 0.009 0.000 0.252 114 T C 1.568 176.252 174.700 -0.026 0.000 1.053 114 T CA -0.237 61.884 62.100 0.035 0.000 0.964 114 T CB 0.347 69.193 68.868 -0.038 0.000 1.005 114 T HN -0.151 nan 8.240 nan 0.000 0.532 115 K N 1.172 121.521 120.400 -0.084 0.000 2.284 115 K HA 0.263 4.589 4.320 0.009 0.000 0.198 115 K C 2.014 178.660 176.600 0.076 0.000 1.048 115 K CA 0.352 56.609 56.287 -0.051 0.000 0.987 115 K CB 0.159 32.596 32.500 -0.105 0.000 0.800 115 K HN 0.340 nan 8.250 nan 0.000 0.486 116 K N 0.345 120.810 120.400 0.107 0.000 2.005 116 K HA 0.054 4.379 4.320 0.009 0.000 0.206 116 K C 0.938 177.581 176.600 0.071 0.000 1.044 116 K CA 0.812 57.159 56.287 0.100 0.000 0.942 116 K CB 0.271 32.833 32.500 0.105 0.000 0.727 116 K HN 0.009 nan 8.250 nan 0.000 0.439 117 A N 0.000 122.863 122.820 0.071 0.000 2.254 117 A HA 0.000 4.326 4.320 0.009 0.000 0.244 117 A CA 0.000 52.071 52.037 0.057 0.000 0.836 117 A CB 0.000 19.029 19.000 0.048 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486