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 2j70_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFREVIEQR YHQLLSRYIA ELTETSLYQA QKFSRKTIEH QIPPEEIISI DATA SEQUENCE HRKVLKELYP SLPEDVFHSL DFLIEVMKGY GMA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 D N 0.017 120.457 120.400 0.067 0.000 2.117 2 D HA -0.060 4.582 4.640 0.004 0.000 0.198 2 D C 1.552 177.888 176.300 0.059 0.000 0.982 2 D CA 1.236 55.268 54.000 0.053 0.000 0.828 2 D CB 0.044 40.879 40.800 0.059 0.000 0.967 2 D HN 0.427 nan 8.370 nan 0.000 0.464 3 F N 1.835 121.765 119.950 -0.033 0.000 2.095 3 F HA -0.210 4.319 4.527 0.004 0.000 0.298 3 F C 2.332 178.090 175.800 -0.071 0.000 1.104 3 F CA 1.230 59.185 58.000 -0.075 0.000 1.232 3 F CB -0.064 38.873 39.000 -0.105 0.000 0.987 3 F HN -0.220 nan 8.300 nan 0.000 0.475 4 R N 1.266 121.746 120.500 -0.033 0.000 2.115 4 R HA -0.274 4.068 4.340 0.004 0.000 0.239 4 R C 2.298 178.512 176.300 -0.143 0.000 1.133 4 R CA 2.328 58.371 56.100 -0.095 0.000 0.935 4 R CB -1.338 28.965 30.300 0.006 0.000 0.853 4 R HN 0.588 nan 8.270 nan 0.000 0.433 5 E N -0.648 119.500 120.200 -0.086 0.000 2.070 5 E HA -0.186 4.167 4.350 0.004 0.000 0.197 5 E C 1.799 178.333 176.600 -0.110 0.000 1.004 5 E CA 2.043 58.399 56.400 -0.073 0.000 0.805 5 E CB -0.146 29.529 29.700 -0.042 0.000 0.744 5 E HN 0.209 nan 8.360 nan 0.000 0.451 6 V N 2.330 122.139 119.914 -0.176 0.000 2.287 6 V HA -0.275 3.847 4.120 0.004 0.000 0.248 6 V C 2.545 178.494 176.094 -0.243 0.000 1.053 6 V CA 2.087 64.260 62.300 -0.211 0.000 1.027 6 V CB -0.737 30.927 31.823 -0.266 0.000 0.646 6 V HN 0.554 nan 8.190 nan 0.000 0.447 7 I N -2.000 118.320 120.570 -0.416 0.000 2.761 7 I HA -0.080 4.092 4.170 0.004 0.000 0.261 7 I C 2.167 178.342 176.117 0.096 0.000 1.198 7 I CA 1.404 62.576 61.300 -0.214 0.000 1.482 7 I CB -0.615 37.106 38.000 -0.466 0.000 1.100 7 I HN 0.298 nan 8.210 nan 0.000 0.445 8 E N 1.338 121.542 120.200 0.007 0.000 2.072 8 E HA -0.211 4.141 4.350 0.004 0.000 0.191 8 E C 2.244 178.915 176.600 0.118 0.000 0.985 8 E CA 1.214 57.657 56.400 0.071 0.000 0.801 8 E CB -0.095 29.614 29.700 0.014 0.000 0.750 8 E HN 0.626 nan 8.360 nan 0.000 0.452 9 Q N 0.268 120.099 119.800 0.052 0.000 2.084 9 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 9 Q C 2.263 178.318 176.000 0.092 0.000 0.978 9 Q CA 1.094 56.923 55.803 0.044 0.000 0.844 9 Q CB -0.050 28.678 28.738 -0.016 0.000 0.898 9 Q HN -0.038 nan 8.270 nan 0.000 0.426 10 R N 0.040 120.604 120.500 0.107 0.000 2.081 10 R HA -0.190 4.152 4.340 0.004 0.000 0.235 10 R C 1.835 178.198 176.300 0.106 0.000 1.131 10 R CA 1.565 57.748 56.100 0.138 0.000 0.960 10 R CB -0.803 29.630 30.300 0.222 0.000 0.856 10 R HN 0.333 nan 8.270 nan 0.000 0.436 11 Y N -0.155 120.128 120.300 -0.028 0.000 2.242 11 Y HA -0.208 4.345 4.550 0.005 0.000 0.291 11 Y C 2.335 178.156 175.900 -0.132 0.000 1.137 11 Y CA 2.295 60.236 58.100 -0.265 0.000 1.181 11 Y CB -0.437 37.846 38.460 -0.294 0.000 0.989 11 Y HN 0.420 nan 8.280 nan 0.000 0.527 12 H N -0.418 118.674 119.070 0.036 0.000 2.319 12 H HA -0.222 4.336 4.556 0.003 0.000 0.297 12 H C 2.361 177.632 175.328 -0.094 0.000 1.097 12 H CA 2.464 58.493 56.048 -0.030 0.000 1.285 12 H CB -0.109 29.647 29.762 -0.010 0.000 1.368 12 H HN 0.392 nan 8.280 nan 0.000 0.495 13 Q N -0.138 119.726 119.800 0.107 0.000 2.030 13 Q HA -0.159 4.184 4.340 0.004 0.000 0.204 13 Q C 2.568 178.517 176.000 -0.085 0.000 0.986 13 Q CA 1.815 57.637 55.803 0.032 0.000 0.843 13 Q CB -0.023 28.735 28.738 0.035 0.000 0.904 13 Q HN 0.529 nan 8.270 nan 0.000 0.420 14 L N 0.084 121.208 121.223 -0.164 0.000 2.017 14 L HA -0.217 4.126 4.340 0.004 0.000 0.208 14 L C 2.470 179.173 176.870 -0.279 0.000 1.073 14 L CA 0.541 55.243 54.840 -0.231 0.000 0.745 14 L CB -0.508 41.351 42.059 -0.334 0.000 0.894 14 L HN 0.278 nan 8.230 nan 0.000 0.432 15 L N 0.148 121.082 121.223 -0.481 0.000 1.989 15 L HA -0.223 4.119 4.340 0.004 0.000 0.211 15 L C 2.866 179.629 176.870 -0.177 0.000 1.071 15 L CA 2.320 56.919 54.840 -0.400 0.000 0.749 15 L CB -0.651 41.054 42.059 -0.590 0.000 0.890 15 L HN 0.392 nan 8.230 nan 0.000 0.431 16 S N -0.796 114.765 115.700 -0.231 0.000 2.368 16 S HA -0.279 4.194 4.470 0.004 0.000 0.225 16 S C 2.228 176.768 174.600 -0.099 0.000 1.030 16 S CA 1.215 59.307 58.200 -0.180 0.000 0.999 16 S CB -0.750 62.295 63.200 -0.258 0.000 0.844 16 S HN 0.545 nan 8.310 nan 0.000 0.459 17 R N -0.236 120.218 120.500 -0.078 0.000 2.083 17 R HA -0.162 4.181 4.340 0.004 0.000 0.237 17 R C 2.353 178.642 176.300 -0.019 0.000 1.137 17 R CA 1.773 57.850 56.100 -0.039 0.000 0.951 17 R CB -0.655 29.631 30.300 -0.022 0.000 0.851 17 R HN 0.577 nan 8.270 nan 0.000 0.434 18 Y N 1.064 121.304 120.300 -0.100 0.000 2.181 18 Y HA -0.191 4.361 4.550 0.003 0.000 0.288 18 Y C 1.907 177.780 175.900 -0.046 0.000 1.146 18 Y CA 1.757 59.813 58.100 -0.072 0.000 1.164 18 Y CB -0.280 38.123 38.460 -0.095 0.000 0.982 18 Y HN 0.047 nan 8.280 nan 0.000 0.515 19 I N 0.123 120.590 120.570 -0.171 0.000 2.163 19 I HA -0.385 3.788 4.170 0.004 0.000 0.243 19 I C 2.657 178.667 176.117 -0.179 0.000 1.085 19 I CA 1.539 62.733 61.300 -0.177 0.000 1.347 19 I CB -0.755 37.249 38.000 0.008 0.000 1.044 19 I HN 0.340 nan 8.210 nan 0.000 0.408 20 A N -0.358 122.388 122.820 -0.123 0.000 1.969 20 A HA -0.147 4.175 4.320 0.004 0.000 0.218 20 A C 2.237 179.749 177.584 -0.120 0.000 1.169 20 A CA 1.521 53.501 52.037 -0.095 0.000 0.635 20 A CB -0.207 18.754 19.000 -0.065 0.000 0.810 20 A HN 0.370 nan 8.150 nan 0.000 0.445 21 E N -1.294 118.809 120.200 -0.161 0.000 2.256 21 E HA 0.215 4.568 4.350 0.004 0.000 0.198 21 E C 0.437 176.935 176.600 -0.171 0.000 0.908 21 E CA 0.275 56.602 56.400 -0.122 0.000 0.915 21 E CB -0.009 29.655 29.700 -0.061 0.000 0.890 21 E HN 0.474 nan 8.360 nan 0.000 0.484 22 L N 2.255 123.264 121.223 -0.358 0.000 3.843 22 L HA -0.190 4.153 4.340 0.004 0.000 0.411 22 L C 0.253 177.072 176.870 -0.085 0.000 1.205 22 L CA 0.585 55.163 54.840 -0.436 0.000 0.945 22 L CB -2.212 39.657 42.059 -0.318 0.000 1.929 22 L HN 0.166 nan 8.230 nan 0.000 0.934 23 T N -5.162 109.402 114.554 0.017 0.000 2.902 23 T HA 0.390 4.743 4.350 0.004 0.000 0.280 23 T C 1.170 175.969 174.700 0.164 0.000 0.992 23 T CA -0.826 61.321 62.100 0.078 0.000 1.015 23 T CB 1.953 70.853 68.868 0.055 0.000 1.044 23 T HN 0.098 nan 8.240 nan 0.000 0.520 24 E N 0.931 121.201 120.200 0.116 0.000 2.153 24 E HA -0.076 4.277 4.350 0.004 0.000 0.194 24 E C 2.214 178.894 176.600 0.133 0.000 0.988 24 E CA 1.187 57.656 56.400 0.115 0.000 0.811 24 E CB -0.907 28.830 29.700 0.061 0.000 0.746 24 E HN 0.787 nan 8.360 nan 0.000 0.466 25 T N 1.255 115.877 114.554 0.114 0.000 2.684 25 T HA -0.155 4.198 4.350 0.004 0.000 0.267 25 T C 2.097 176.898 174.700 0.169 0.000 1.036 25 T CA 2.024 64.207 62.100 0.138 0.000 1.148 25 T CB -0.257 68.668 68.868 0.094 0.000 0.863 25 T HN 0.344 nan 8.240 nan 0.000 0.436 26 S N 1.207 117.001 115.700 0.157 0.000 2.402 26 S HA 0.003 4.475 4.470 0.004 0.000 0.229 26 S C 1.976 176.654 174.600 0.129 0.000 1.021 26 S CA 0.583 58.877 58.200 0.157 0.000 0.974 26 S CB -0.524 62.795 63.200 0.199 0.000 0.800 26 S HN 0.284 nan 8.310 nan 0.000 0.484 27 L N 0.462 121.767 121.223 0.138 0.000 2.095 27 L HA 0.195 4.538 4.340 0.004 0.000 0.204 27 L C 2.237 179.112 176.870 0.008 0.000 1.080 27 L CA 1.390 56.198 54.840 -0.054 0.000 0.759 27 L CB -1.118 40.908 42.059 -0.055 0.000 0.914 27 L HN 0.352 nan 8.230 nan 0.000 0.439 28 Y N 0.092 120.383 120.300 -0.016 0.000 2.384 28 Y HA -0.261 4.292 4.550 0.005 0.000 0.289 28 Y C 2.268 178.178 175.900 0.018 0.000 1.152 28 Y CA 1.508 59.610 58.100 0.003 0.000 1.258 28 Y CB -0.198 38.273 38.460 0.019 0.000 0.979 28 Y HN 0.357 nan 8.280 nan 0.000 0.549 29 Q N 0.117 119.864 119.800 -0.089 0.000 2.224 29 Q HA -0.087 4.255 4.340 0.004 0.000 0.203 29 Q C 2.581 178.517 176.000 -0.106 0.000 0.970 29 Q CA 1.186 56.904 55.803 -0.141 0.000 0.865 29 Q CB -0.953 27.757 28.738 -0.047 0.000 0.922 29 Q HN 0.610 nan 8.270 nan 0.000 0.445 30 A N 0.952 123.713 122.820 -0.100 0.000 1.986 30 A HA -0.263 4.060 4.320 0.004 0.000 0.220 30 A C 2.053 179.655 177.584 0.029 0.000 1.171 30 A CA 1.689 53.703 52.037 -0.038 0.000 0.640 30 A CB -0.412 18.532 19.000 -0.095 0.000 0.811 30 A HN 0.427 nan 8.150 nan 0.000 0.451 31 Q N -0.718 119.028 119.800 -0.090 0.000 2.187 31 Q HA -0.065 4.277 4.340 0.004 0.000 0.199 31 Q C 1.737 177.682 176.000 -0.091 0.000 0.957 31 Q CA 1.324 57.078 55.803 -0.082 0.000 0.857 31 Q CB -0.046 28.609 28.738 -0.139 0.000 0.929 31 Q HN 0.702 nan 8.270 nan 0.000 0.453 32 K N -0.442 119.850 120.400 -0.180 0.000 2.365 32 K HA -0.029 4.293 4.320 0.004 0.000 0.197 32 K C 1.503 178.126 176.600 0.039 0.000 1.042 32 K CA 0.423 56.651 56.287 -0.098 0.000 0.987 32 K CB 0.091 32.491 32.500 -0.167 0.000 0.779 32 K HN 0.077 nan 8.250 nan 0.000 0.484 33 F N 2.561 122.478 119.950 -0.055 0.000 2.098 33 F HA -0.213 4.315 4.527 0.002 0.000 0.294 33 F C 2.531 178.360 175.800 0.049 0.000 1.107 33 F CA 1.697 59.707 58.000 0.017 0.000 1.234 33 F CB -0.299 38.727 39.000 0.043 0.000 1.002 33 F HN 0.004 nan 8.300 nan 0.000 0.472 34 S N 0.540 116.374 115.700 0.224 0.000 2.400 34 S HA -0.231 4.242 4.470 0.004 0.000 0.232 34 S C 2.106 176.713 174.600 0.012 0.000 1.025 34 S CA 1.188 59.451 58.200 0.104 0.000 0.993 34 S CB -0.790 62.491 63.200 0.134 0.000 0.808 34 S HN 0.473 nan 8.310 nan 0.000 0.478 35 R N 1.313 121.819 120.500 0.011 0.000 2.073 35 R HA 0.000 4.343 4.340 0.004 0.000 0.234 35 R C 2.611 178.917 176.300 0.010 0.000 1.134 35 R CA 1.597 57.701 56.100 0.008 0.000 0.952 35 R CB -0.336 29.969 30.300 0.008 0.000 0.850 35 R HN 0.513 nan 8.270 nan 0.000 0.433 36 K N 0.329 120.726 120.400 -0.005 0.000 2.032 36 K HA -0.157 4.165 4.320 0.004 0.000 0.209 36 K C 2.104 178.779 176.600 0.125 0.000 1.048 36 K CA 2.111 58.434 56.287 0.061 0.000 0.927 36 K CB -0.090 32.401 32.500 -0.015 0.000 0.712 36 K HN 0.302 nan 8.250 nan 0.000 0.441 37 T N -0.919 113.586 114.554 -0.081 0.000 2.857 37 T HA -0.069 4.283 4.350 0.004 0.000 0.266 37 T C 1.989 176.725 174.700 0.060 0.000 1.048 37 T CA 1.080 63.172 62.100 -0.014 0.000 1.139 37 T CB -0.333 68.410 68.868 -0.208 0.000 0.874 37 T HN 0.167 nan 8.240 nan 0.000 0.455 38 I N 2.121 122.706 120.570 0.025 0.000 2.179 38 I HA -0.127 4.046 4.170 0.004 0.000 0.242 38 I C 2.907 179.024 176.117 0.000 0.000 1.088 38 I CA 1.847 63.159 61.300 0.020 0.000 1.357 38 I CB -0.423 37.585 38.000 0.014 0.000 1.051 38 I HN 0.423 nan 8.210 nan 0.000 0.409 39 E N 0.613 120.807 120.200 -0.010 0.000 2.333 39 E HA -0.258 4.095 4.350 0.004 0.000 0.198 39 E C 0.982 177.411 176.600 -0.284 0.000 1.007 39 E CA 1.375 57.705 56.400 -0.117 0.000 0.845 39 E CB -0.083 29.549 29.700 -0.114 0.000 0.766 39 E HN 0.630 nan 8.360 nan 0.000 0.507 40 H N 0.470 119.433 119.070 -0.177 0.000 2.507 40 H HA 0.235 4.793 4.556 0.005 0.000 0.294 40 H C -0.274 174.964 175.328 -0.150 0.000 1.064 40 H CA 0.206 56.082 56.048 -0.287 0.000 1.138 40 H CB 0.341 29.699 29.762 -0.673 0.000 1.515 40 H HN 0.154 nan 8.280 nan 0.000 0.547 41 Q N 0.371 120.165 119.800 -0.010 0.000 2.453 41 Q HA -0.168 4.175 4.340 0.004 0.000 0.294 41 Q C -0.586 175.438 176.000 0.040 0.000 1.295 41 Q CA 0.238 56.043 55.803 0.004 0.000 0.853 41 Q CB -1.215 27.512 28.738 -0.018 0.000 1.193 41 Q HN 0.472 nan 8.270 nan 0.000 0.461 42 I N 2.126 122.737 120.570 0.068 0.000 2.352 42 I HA 0.236 4.409 4.170 0.004 0.000 0.290 42 I C -1.330 174.818 176.117 0.052 0.000 1.036 42 I CA -1.898 59.448 61.300 0.077 0.000 1.336 42 I CB 0.052 38.115 38.000 0.105 0.000 1.407 42 I HN 0.009 nan 8.210 nan 0.000 0.497 43 P HA 0.333 nan 4.420 nan 0.000 0.278 43 P C -2.246 175.078 177.300 0.040 0.000 1.258 43 P CA -1.679 61.447 63.100 0.042 0.000 0.811 43 P CB 0.335 32.058 31.700 0.038 0.000 1.063 44 P HA -0.182 nan 4.420 nan 0.000 0.218 44 P C 1.280 178.587 177.300 0.012 0.000 1.148 44 P CA 1.587 64.702 63.100 0.025 0.000 0.822 44 P CB -0.099 31.613 31.700 0.020 0.000 0.784 45 E N 1.165 121.378 120.200 0.022 0.000 2.204 45 E HA -0.221 4.131 4.350 0.004 0.000 0.194 45 E C 1.872 178.480 176.600 0.013 0.000 0.989 45 E CA 1.262 57.670 56.400 0.014 0.000 0.824 45 E CB -0.709 29.003 29.700 0.020 0.000 0.756 45 E HN 0.340 nan 8.360 nan 0.000 0.477 46 E N 0.927 121.138 120.200 0.019 0.000 2.216 46 E HA -0.088 4.264 4.350 0.004 0.000 0.192 46 E C 2.052 178.654 176.600 0.002 0.000 0.988 46 E CA 0.629 57.039 56.400 0.017 0.000 0.834 46 E CB -0.009 29.709 29.700 0.030 0.000 0.772 46 E HN 0.166 nan 8.360 nan 0.000 0.479 47 I N 1.421 121.993 120.570 0.005 0.000 2.179 47 I HA -0.231 3.941 4.170 0.004 0.000 0.242 47 I C 2.128 178.210 176.117 -0.058 0.000 1.088 47 I CA 0.923 62.209 61.300 -0.024 0.000 1.357 47 I CB -1.043 36.975 38.000 0.029 0.000 1.051 47 I HN 0.268 nan 8.210 nan 0.000 0.409 48 I N 0.351 120.908 120.570 -0.021 0.000 2.286 48 I HA -0.230 3.943 4.170 0.004 0.000 0.248 48 I C 2.801 178.942 176.117 0.040 0.000 1.115 48 I CA 1.265 62.566 61.300 0.003 0.000 1.392 48 I CB -1.597 36.401 38.000 -0.004 0.000 1.065 48 I HN 0.214 nan 8.210 nan 0.000 0.418 49 S N 1.105 116.817 115.700 0.019 0.000 2.368 49 S HA -0.098 4.374 4.470 0.004 0.000 0.225 49 S C 2.130 176.732 174.600 0.003 0.000 1.030 49 S CA 0.950 59.165 58.200 0.024 0.000 0.999 49 S CB -0.191 63.019 63.200 0.016 0.000 0.844 49 S HN 0.354 nan 8.310 nan 0.000 0.459 50 I N 0.562 121.099 120.570 -0.054 0.000 2.163 50 I HA -0.192 3.981 4.170 0.004 0.000 0.243 50 I C 2.460 178.492 176.117 -0.141 0.000 1.085 50 I CA 1.921 63.143 61.300 -0.130 0.000 1.347 50 I CB -0.550 37.307 38.000 -0.237 0.000 1.044 50 I HN 0.448 nan 8.210 nan 0.000 0.408 51 H N 0.848 119.764 119.070 -0.256 0.000 2.319 51 H HA -0.191 4.367 4.556 0.003 0.000 0.299 51 H C 2.484 177.872 175.328 0.101 0.000 1.092 51 H CA 1.888 57.913 56.048 -0.038 0.000 1.302 51 H CB 0.026 29.797 29.762 0.014 0.000 1.373 51 H HN 0.054 nan 8.280 nan 0.000 0.497 52 R N 0.738 121.378 120.500 0.233 0.000 2.094 52 R HA -0.203 4.140 4.340 0.004 0.000 0.239 52 R C 2.388 178.763 176.300 0.126 0.000 1.137 52 R CA 2.112 58.353 56.100 0.236 0.000 0.943 52 R CB -0.234 30.178 30.300 0.186 0.000 0.850 52 R HN 0.321 nan 8.270 nan 0.000 0.433 53 K N -0.071 120.358 120.400 0.048 0.000 2.032 53 K HA -0.138 4.184 4.320 0.004 0.000 0.209 53 K C 1.930 178.545 176.600 0.024 0.000 1.048 53 K CA 1.870 58.157 56.287 0.000 0.000 0.927 53 K CB -0.058 32.441 32.500 -0.002 0.000 0.712 53 K HN 0.086 nan 8.250 nan 0.000 0.441 54 V N 1.297 121.244 119.914 0.055 0.000 2.358 54 V HA -0.225 3.897 4.120 0.004 0.000 0.246 54 V C 2.276 178.394 176.094 0.040 0.000 1.047 54 V CA 1.495 63.843 62.300 0.080 0.000 1.035 54 V CB -0.387 31.518 31.823 0.136 0.000 0.658 54 V HN 0.354 nan 8.190 nan 0.000 0.452 55 L N 0.143 121.402 121.223 0.060 0.000 2.083 55 L HA -0.148 4.195 4.340 0.004 0.000 0.209 55 L C 2.404 179.490 176.870 0.359 0.000 1.083 55 L CA 2.020 56.983 54.840 0.206 0.000 0.752 55 L CB -0.656 41.540 42.059 0.228 0.000 0.899 55 L HN 0.223 nan 8.230 nan 0.000 0.433 56 K N -0.403 120.115 120.400 0.196 0.000 2.032 56 K HA -0.233 4.089 4.320 0.004 0.000 0.209 56 K C 1.971 178.556 176.600 -0.026 0.000 1.048 56 K CA 2.000 58.203 56.287 -0.140 0.000 0.927 56 K CB -0.100 32.068 32.500 -0.555 0.000 0.712 56 K HN 0.438 nan 8.250 nan 0.000 0.441 57 E N 0.231 120.428 120.200 -0.004 0.000 2.153 57 E HA -0.175 4.177 4.350 0.004 0.000 0.194 57 E C 1.838 178.431 176.600 -0.011 0.000 0.988 57 E CA 1.077 57.489 56.400 0.020 0.000 0.811 57 E CB 0.034 29.797 29.700 0.106 0.000 0.746 57 E HN 0.316 nan 8.360 nan 0.000 0.466 58 L N -0.683 120.491 121.223 -0.082 0.000 2.446 58 L HA 0.004 4.346 4.340 0.004 0.000 0.219 58 L C -0.006 176.416 176.870 -0.746 0.000 1.116 58 L CA 0.395 55.000 54.840 -0.392 0.000 0.844 58 L CB 0.342 42.116 42.059 -0.474 0.000 0.970 58 L HN 0.135 nan 8.230 nan 0.000 0.457 59 Y N -1.481 118.862 120.300 0.072 0.000 2.520 59 Y HA 0.228 4.780 4.550 0.002 0.000 0.339 59 Y C -1.802 174.183 175.900 0.142 0.000 1.113 59 Y CA -1.636 56.523 58.100 0.098 0.000 1.255 59 Y CB 0.419 38.942 38.460 0.104 0.000 1.099 59 Y HN -0.140 nan 8.280 nan 0.000 0.628 60 P HA -0.173 nan 4.420 nan 0.000 0.215 60 P C 1.221 178.607 177.300 0.143 0.000 1.153 60 P CA 1.823 64.981 63.100 0.098 0.000 0.853 60 P CB 0.282 32.005 31.700 0.038 0.000 0.788 61 S N -1.885 113.907 115.700 0.153 0.000 2.605 61 S HA 0.116 4.588 4.470 0.004 0.000 0.217 61 S C 0.763 175.458 174.600 0.159 0.000 0.958 61 S CA -0.481 57.800 58.200 0.135 0.000 0.919 61 S CB -0.993 62.261 63.200 0.090 0.000 0.780 61 S HN -0.105 nan 8.310 nan 0.000 0.507 62 L N 4.512 125.875 121.223 0.233 0.000 2.628 62 L HA 0.221 4.563 4.340 0.004 0.000 0.274 62 L C -2.048 174.923 176.870 0.169 0.000 1.209 62 L CA -1.540 53.396 54.840 0.161 0.000 0.930 62 L CB -0.374 41.797 42.059 0.187 0.000 1.183 62 L HN 0.125 nan 8.230 nan 0.000 0.492 63 P HA -0.068 nan 4.420 nan 0.000 0.264 63 P C 0.314 177.640 177.300 0.043 0.000 1.183 63 P CA 0.016 63.141 63.100 0.041 0.000 0.763 63 P CB 0.636 32.329 31.700 -0.011 0.000 0.807 64 E N 1.941 122.225 120.200 0.140 0.000 2.209 64 E HA -0.201 4.151 4.350 0.004 0.000 0.196 64 E C 1.062 177.704 176.600 0.069 0.000 0.993 64 E CA 1.443 57.952 56.400 0.182 0.000 0.819 64 E CB -0.455 29.331 29.700 0.144 0.000 0.745 64 E HN 0.336 nan 8.360 nan 0.000 0.477 65 D N -0.891 119.562 120.400 0.089 0.000 2.178 65 D HA -0.126 4.517 4.640 0.004 0.000 0.201 65 D C 1.832 178.120 176.300 -0.019 0.000 0.980 65 D CA 0.842 54.908 54.000 0.110 0.000 0.842 65 D CB -0.090 40.737 40.800 0.046 0.000 0.948 65 D HN 0.111 nan 8.370 nan 0.000 0.472 66 V N 0.574 120.357 119.914 -0.218 0.000 2.343 66 V HA -0.244 3.879 4.120 0.004 0.000 0.247 66 V C 2.053 177.943 176.094 -0.342 0.000 1.051 66 V CA 1.361 63.438 62.300 -0.372 0.000 1.036 66 V CB -0.547 30.888 31.823 -0.647 0.000 0.654 66 V HN 0.091 nan 8.190 nan 0.000 0.451 67 F N -0.706 119.223 119.950 -0.035 0.000 2.206 67 F HA -0.065 4.470 4.527 0.014 0.000 0.298 67 F C 2.518 178.283 175.800 -0.058 0.000 1.090 67 F CA 1.205 59.165 58.000 -0.067 0.000 1.323 67 F CB -1.024 37.896 39.000 -0.133 0.000 1.028 67 F HN 0.222 nan 8.300 nan 0.000 0.492 68 H N -0.186 118.999 119.070 0.192 0.000 2.387 68 H HA -0.105 4.451 4.556 -0.001 0.000 0.299 68 H C 2.527 177.926 175.328 0.119 0.000 1.090 68 H CA 1.604 57.734 56.048 0.136 0.000 1.332 68 H CB -0.773 29.044 29.762 0.093 0.000 1.386 68 H HN 0.304 nan 8.280 nan 0.000 0.516 69 S N 0.706 116.513 115.700 0.178 0.000 2.382 69 S HA -0.086 4.386 4.470 0.004 0.000 0.228 69 S C 2.230 176.932 174.600 0.170 0.000 1.027 69 S CA 0.777 59.053 58.200 0.128 0.000 0.991 69 S CB -0.658 62.564 63.200 0.037 0.000 0.823 69 S HN 0.311 nan 8.310 nan 0.000 0.469 70 L N 1.143 122.454 121.223 0.147 0.000 2.217 70 L HA -0.015 4.327 4.340 0.004 0.000 0.211 70 L C 2.197 179.159 176.870 0.154 0.000 1.107 70 L CA 1.067 55.994 54.840 0.145 0.000 0.783 70 L CB -0.617 41.541 42.059 0.165 0.000 0.919 70 L HN 0.258 nan 8.230 nan 0.000 0.442 71 D N 0.001 120.512 120.400 0.185 0.000 2.144 71 D HA -0.213 4.430 4.640 0.004 0.000 0.199 71 D C 1.903 178.304 176.300 0.169 0.000 0.984 71 D CA 1.220 55.320 54.000 0.167 0.000 0.834 71 D CB -0.100 40.819 40.800 0.199 0.000 0.955 71 D HN 0.233 nan 8.370 nan 0.000 0.465 72 F N 1.092 121.085 119.950 0.073 0.000 2.146 72 F HA -0.112 4.415 4.527 0.001 0.000 0.298 72 F C 2.076 177.901 175.800 0.043 0.000 1.096 72 F CA 0.607 58.639 58.000 0.054 0.000 1.275 72 F CB -0.145 38.883 39.000 0.047 0.000 1.008 72 F HN -0.119 nan 8.300 nan 0.000 0.480 73 L N 0.690 122.013 121.223 0.166 0.000 2.046 73 L HA -0.164 4.178 4.340 0.004 0.000 0.208 73 L C 2.131 178.985 176.870 -0.028 0.000 1.077 73 L CA 1.760 56.631 54.840 0.051 0.000 0.747 73 L CB -0.855 41.245 42.059 0.068 0.000 0.896 73 L HN 0.246 nan 8.230 nan 0.000 0.432 74 I N -0.410 120.163 120.570 0.004 0.000 2.194 74 I HA -0.321 3.852 4.170 0.004 0.000 0.246 74 I C 2.480 178.568 176.117 -0.048 0.000 1.093 74 I CA 1.637 62.932 61.300 -0.009 0.000 1.355 74 I CB -0.347 37.666 38.000 0.022 0.000 1.046 74 I HN 0.344 nan 8.210 nan 0.000 0.413 75 E N 0.627 120.763 120.200 -0.107 0.000 2.110 75 E HA -0.150 4.202 4.350 0.004 0.000 0.193 75 E C 2.126 178.617 176.600 -0.181 0.000 0.988 75 E CA 1.014 57.321 56.400 -0.155 0.000 0.804 75 E CB -0.016 29.539 29.700 -0.243 0.000 0.745 75 E HN 0.259 nan 8.360 nan 0.000 0.458 76 V N 0.411 120.178 119.914 -0.246 0.000 2.358 76 V HA -0.253 3.870 4.120 0.004 0.000 0.246 76 V C 2.243 178.375 176.094 0.064 0.000 1.047 76 V CA 1.646 63.873 62.300 -0.121 0.000 1.035 76 V CB -0.403 31.352 31.823 -0.115 0.000 0.658 76 V HN 0.392 nan 8.190 nan 0.000 0.452 77 M N -0.598 119.018 119.600 0.026 0.000 2.296 77 M HA -0.119 4.363 4.480 0.004 0.000 0.265 77 M C 2.094 178.468 176.300 0.123 0.000 1.064 77 M CA 1.379 56.728 55.300 0.082 0.000 1.109 77 M CB -1.036 31.552 32.600 -0.020 0.000 1.396 77 M HN 0.337 nan 8.290 nan 0.000 0.430 78 K N 0.255 120.687 120.400 0.054 0.000 2.089 78 K HA -0.170 4.153 4.320 0.004 0.000 0.210 78 K C 2.072 178.702 176.600 0.050 0.000 1.048 78 K CA 1.596 57.906 56.287 0.039 0.000 0.926 78 K CB -0.684 31.818 32.500 0.003 0.000 0.714 78 K HN 0.492 nan 8.250 nan 0.000 0.448 79 G N -0.137 108.694 108.800 0.051 0.000 2.450 79 G HA2 -0.250 3.713 3.960 0.004 0.000 0.220 79 G HA3 -0.250 3.713 3.960 0.004 0.000 0.220 79 G C 1.171 176.039 174.900 -0.053 0.000 1.130 79 G CA 0.903 45.990 45.100 -0.021 0.000 0.760 79 G HN 0.307 nan 8.290 nan 0.000 0.557 80 Y N 0.592 120.878 120.300 -0.023 0.000 2.337 80 Y HA 0.118 4.670 4.550 0.003 0.000 0.293 80 Y C 2.973 178.867 175.900 -0.010 0.000 1.123 80 Y CA 0.554 58.645 58.100 -0.014 0.000 1.201 80 Y CB -0.057 38.396 38.460 -0.012 0.000 1.011 80 Y HN 0.218 nan 8.280 nan 0.000 0.545 81 G N -0.424 108.457 108.800 0.135 0.000 2.421 81 G HA2 -0.227 3.735 3.960 0.004 0.000 0.217 81 G HA3 -0.227 3.735 3.960 0.004 0.000 0.217 81 G C 1.685 176.606 174.900 0.035 0.000 1.143 81 G CA 0.528 45.672 45.100 0.073 0.000 0.784 81 G HN 0.277 nan 8.290 nan 0.000 0.541 82 M N 0.789 120.398 119.600 0.016 0.000 2.108 82 M HA 0.082 4.565 4.480 0.004 0.000 0.261 82 M C 1.891 178.178 176.300 -0.020 0.000 1.066 82 M CA 0.992 56.286 55.300 -0.009 0.000 1.107 82 M CB -0.277 32.308 32.600 -0.024 0.000 1.356 82 M HN 0.258 nan 8.290 nan 0.000 0.406 83 A N 0.000 122.798 122.820 -0.036 0.000 2.254 83 A HA 0.000 4.322 4.320 0.004 0.000 0.244 83 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 83 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 83 A HN 0.000 nan 8.150 nan 0.000 0.486