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 3kxe_1_B DATA FIRST_RESID 2 DATA SEQUENCE KPYRLSRRAK ADLDDIWTYS EQRWGVEQAA DYARELQATI EXIAEHPGXG DATA SEQUENCE QPDENLRAGY RRCASGSHVV FYRVGVRVEI IRVLHQSXNA RAHL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.041 0.000 0.988 2 K CA 0.000 56.290 56.287 0.006 0.000 0.838 2 K CB 0.000 32.504 32.500 0.007 0.000 1.064 3 P HA 0.409 nan 4.420 nan 0.000 0.281 3 P C -1.191 176.140 177.300 0.052 0.000 1.264 3 P CA -0.338 62.728 63.100 -0.057 0.000 0.824 3 P CB 0.248 31.898 31.700 -0.084 0.000 1.092 4 Y N -3.004 117.274 120.300 -0.035 0.000 2.592 4 Y HA 0.599 5.140 4.550 -0.016 0.000 0.334 4 Y C -0.606 175.283 175.900 -0.019 0.000 1.136 4 Y CA -1.450 56.630 58.100 -0.034 0.000 1.042 4 Y CB 1.183 39.610 38.460 -0.055 0.000 1.325 4 Y HN 0.180 nan 8.280 nan 0.000 0.457 5 R N 1.818 122.416 120.500 0.163 0.000 2.410 5 R HA 0.651 4.981 4.340 -0.016 0.000 0.288 5 R C -1.712 174.704 176.300 0.192 0.000 1.051 5 R CA -0.903 55.256 56.100 0.097 0.000 1.021 5 R CB 1.118 31.462 30.300 0.073 0.000 1.032 5 R HN 0.806 nan 8.270 nan 0.000 0.481 6 L N 3.532 124.836 121.223 0.135 0.000 2.343 6 L HA 0.322 4.653 4.340 -0.016 0.000 0.278 6 L C -0.538 176.395 176.870 0.104 0.000 0.996 6 L CA -0.111 54.826 54.840 0.162 0.000 0.831 6 L CB 1.712 43.876 42.059 0.175 0.000 1.232 6 L HN 0.743 nan 8.230 nan 0.000 0.413 7 S N 4.246 120.011 115.700 0.109 0.000 2.572 7 S HA 0.251 4.711 4.470 -0.016 0.000 0.279 7 S C 1.088 175.734 174.600 0.078 0.000 1.341 7 S CA -0.126 58.127 58.200 0.089 0.000 1.043 7 S CB 0.838 64.098 63.200 0.100 0.000 0.887 7 S HN 0.810 nan 8.310 nan 0.000 0.516 8 R N 0.751 121.286 120.500 0.060 0.000 2.115 8 R HA -0.008 4.323 4.340 -0.016 0.000 0.226 8 R C 2.379 178.712 176.300 0.054 0.000 1.100 8 R CA 1.059 57.189 56.100 0.050 0.000 0.980 8 R CB -0.288 30.034 30.300 0.037 0.000 0.875 8 R HN 0.649 nan 8.270 nan 0.000 0.445 9 R N 1.128 121.663 120.500 0.059 0.000 2.120 9 R HA -0.031 4.299 4.340 -0.016 0.000 0.234 9 R C 1.839 178.184 176.300 0.075 0.000 1.123 9 R CA 1.692 57.828 56.100 0.060 0.000 0.975 9 R CB -0.482 29.852 30.300 0.056 0.000 0.866 9 R HN 0.214 nan 8.270 nan 0.000 0.446 10 A N 0.282 123.155 122.820 0.089 0.000 2.014 10 A HA -0.107 4.203 4.320 -0.016 0.000 0.218 10 A C 1.943 179.582 177.584 0.092 0.000 1.163 10 A CA 1.613 53.712 52.037 0.103 0.000 0.652 10 A CB -0.394 18.679 19.000 0.122 0.000 0.808 10 A HN 0.347 nan 8.150 nan 0.000 0.449 11 K N 0.489 120.937 120.400 0.080 0.000 2.103 11 K HA 0.157 4.468 4.320 -0.016 0.000 0.204 11 K C 1.831 178.470 176.600 0.065 0.000 1.052 11 K CA 1.641 57.970 56.287 0.070 0.000 0.945 11 K CB -0.563 31.970 32.500 0.055 0.000 0.722 11 K HN 0.206 nan 8.250 nan 0.000 0.443 12 A N 1.072 123.929 122.820 0.061 0.000 1.969 12 A HA -0.146 4.164 4.320 -0.016 0.000 0.218 12 A C 1.646 179.277 177.584 0.077 0.000 1.169 12 A CA 1.806 53.880 52.037 0.061 0.000 0.635 12 A CB -0.724 18.308 19.000 0.052 0.000 0.810 12 A HN 0.459 nan 8.150 nan 0.000 0.445 13 D N 0.132 120.582 120.400 0.083 0.000 2.103 13 D HA -0.162 4.469 4.640 -0.016 0.000 0.190 13 D C 1.832 178.186 176.300 0.091 0.000 0.997 13 D CA 1.159 55.213 54.000 0.091 0.000 0.833 13 D CB -0.405 40.456 40.800 0.101 0.000 0.961 13 D HN 0.233 nan 8.370 nan 0.000 0.447 14 L N 1.406 122.686 121.223 0.095 0.000 2.021 14 L HA -0.190 4.141 4.340 -0.016 0.000 0.215 14 L C 1.998 178.978 176.870 0.184 0.000 1.074 14 L CA 1.599 56.516 54.840 0.129 0.000 0.760 14 L CB -1.175 40.957 42.059 0.122 0.000 0.889 14 L HN 0.034 nan 8.230 nan 0.000 0.433 15 D N -0.238 120.245 120.400 0.138 0.000 2.087 15 D HA -0.189 4.441 4.640 -0.016 0.000 0.192 15 D C 1.771 178.187 176.300 0.194 0.000 0.993 15 D CA 1.419 55.505 54.000 0.142 0.000 0.828 15 D CB -0.125 40.718 40.800 0.072 0.000 0.968 15 D HN 0.313 nan 8.370 nan 0.000 0.448 16 D N 0.321 120.809 120.400 0.148 0.000 2.158 16 D HA -0.141 4.490 4.640 -0.016 0.000 0.197 16 D C 2.250 178.669 176.300 0.199 0.000 0.995 16 D CA 0.504 54.595 54.000 0.152 0.000 0.846 16 D CB -0.269 40.599 40.800 0.113 0.000 0.941 16 D HN 0.328 nan 8.370 nan 0.000 0.456 17 I N -0.231 120.455 120.570 0.193 0.000 2.286 17 I HA -0.179 3.981 4.170 -0.016 0.000 0.245 17 I C 2.455 178.736 176.117 0.273 0.000 1.104 17 I CA 0.477 61.893 61.300 0.194 0.000 1.397 17 I CB -0.063 37.980 38.000 0.072 0.000 1.072 17 I HN 0.157 nan 8.210 nan 0.000 0.417 18 W N 2.073 123.450 121.300 0.129 0.000 2.335 18 W HA -0.221 4.429 4.660 -0.017 0.000 0.311 18 W C 2.367 178.949 176.519 0.105 0.000 1.213 18 W CA 2.118 59.538 57.345 0.126 0.000 1.274 18 W CB -0.603 28.914 29.460 0.095 0.000 1.148 18 W HN 0.111 nan 8.180 nan 0.000 0.498 19 T N 0.294 115.100 114.554 0.420 0.000 2.652 19 T HA -0.318 4.022 4.350 -0.016 0.000 0.267 19 T C 1.418 176.190 174.700 0.119 0.000 1.039 19 T CA 2.114 64.374 62.100 0.266 0.000 1.153 19 T CB -1.113 67.878 68.868 0.206 0.000 0.863 19 T HN 0.265 nan 8.240 nan 0.000 0.428 20 Y N 2.573 122.893 120.300 0.033 0.000 2.097 20 Y HA -0.230 4.312 4.550 -0.013 0.000 0.282 20 Y C 2.776 178.586 175.900 -0.149 0.000 1.152 20 Y CA 1.878 59.944 58.100 -0.055 0.000 1.136 20 Y CB -0.536 37.909 38.460 -0.024 0.000 0.975 20 Y HN 0.302 nan 8.280 nan 0.000 0.498 21 S N -0.562 115.110 115.700 -0.047 0.000 2.406 21 S HA -0.196 4.265 4.470 -0.016 0.000 0.228 21 S C 1.910 176.411 174.600 -0.166 0.000 1.020 21 S CA 1.013 59.169 58.200 -0.074 0.000 0.965 21 S CB -0.610 62.664 63.200 0.123 0.000 0.798 21 S HN 0.706 nan 8.310 nan 0.000 0.488 22 E N 1.403 121.474 120.200 -0.214 0.000 2.072 22 E HA -0.207 4.133 4.350 -0.016 0.000 0.191 22 E C 2.267 178.779 176.600 -0.147 0.000 0.985 22 E CA 1.251 57.547 56.400 -0.174 0.000 0.801 22 E CB -0.435 29.220 29.700 -0.076 0.000 0.750 22 E HN 0.684 nan 8.360 nan 0.000 0.452 23 Q N -0.419 119.255 119.800 -0.210 0.000 2.167 23 Q HA -0.066 4.264 4.340 -0.016 0.000 0.202 23 Q C 2.284 178.049 176.000 -0.392 0.000 0.970 23 Q CA 0.916 56.570 55.803 -0.248 0.000 0.855 23 Q CB 0.109 28.706 28.738 -0.236 0.000 0.911 23 Q HN 0.097 nan 8.270 nan 0.000 0.438 24 R N -1.037 119.067 120.500 -0.660 0.000 2.100 24 R HA -0.052 4.279 4.340 -0.016 0.000 0.220 24 R C 0.690 176.512 176.300 -0.797 0.000 1.091 24 R CA 0.953 56.460 56.100 -0.989 0.000 0.986 24 R CB 0.339 29.563 30.300 -1.792 0.000 0.888 24 R HN 0.408 nan 8.270 nan 0.000 0.444 25 W N -0.521 120.664 121.300 -0.192 0.000 2.355 25 W HA 0.342 4.992 4.660 -0.017 0.000 0.303 25 W C 0.321 176.770 176.519 -0.117 0.000 0.939 25 W CA 0.461 57.722 57.345 -0.140 0.000 1.377 25 W CB 0.114 29.490 29.460 -0.140 0.000 1.048 25 W HN 0.190 nan 8.180 nan 0.000 0.542 26 G N 0.903 109.728 108.800 0.042 0.000 2.663 26 G HA2 -0.194 3.757 3.960 -0.016 0.000 0.686 26 G HA3 -0.194 3.757 3.960 -0.016 0.000 0.686 26 G C 0.401 175.294 174.900 -0.011 0.000 1.288 26 G CA -0.258 44.855 45.100 0.021 0.000 0.836 26 G HN 0.319 nan 8.290 nan 0.000 0.584 27 V N -2.535 117.392 119.914 0.020 0.000 2.453 27 V HA 0.082 4.193 4.120 -0.016 0.000 0.247 27 V C 2.334 178.426 176.094 -0.003 0.000 1.048 27 V CA 2.631 64.953 62.300 0.038 0.000 1.049 27 V CB -0.767 31.156 31.823 0.167 0.000 0.672 27 V HN 0.772 nan 8.190 nan 0.000 0.457 28 E N 0.867 121.079 120.200 0.020 0.000 2.070 28 E HA -0.243 4.098 4.350 -0.016 0.000 0.197 28 E C 2.246 178.831 176.600 -0.026 0.000 1.004 28 E CA 2.174 58.583 56.400 0.015 0.000 0.805 28 E CB -0.373 29.337 29.700 0.018 0.000 0.744 28 E HN 0.782 nan 8.360 nan 0.000 0.451 29 Q N -0.628 119.146 119.800 -0.043 0.000 2.096 29 Q HA 0.126 4.456 4.340 -0.016 0.000 0.197 29 Q C 2.052 177.983 176.000 -0.114 0.000 0.964 29 Q CA 1.375 57.143 55.803 -0.058 0.000 0.838 29 Q CB -0.388 28.342 28.738 -0.014 0.000 0.906 29 Q HN 0.304 nan 8.270 nan 0.000 0.444 30 A N 0.955 123.617 122.820 -0.263 0.000 1.908 30 A HA -0.145 4.166 4.320 -0.016 0.000 0.218 30 A C 2.263 179.402 177.584 -0.741 0.000 1.181 30 A CA 1.900 53.562 52.037 -0.626 0.000 0.627 30 A CB -1.032 17.254 19.000 -1.189 0.000 0.818 30 A HN 0.375 nan 8.150 nan 0.000 0.445 31 A N -0.424 122.071 122.820 -0.541 0.000 1.930 31 A HA -0.108 4.203 4.320 -0.016 0.000 0.217 31 A C 1.745 179.352 177.584 0.040 0.000 1.175 31 A CA 1.843 53.830 52.037 -0.083 0.000 0.627 31 A CB -0.475 18.638 19.000 0.188 0.000 0.815 31 A HN 0.445 nan 8.150 nan 0.000 0.443 32 D N -1.897 118.503 120.400 0.000 0.000 2.123 32 D HA -0.088 4.542 4.640 -0.016 0.000 0.200 32 D C 1.634 177.961 176.300 0.044 0.000 0.976 32 D CA 1.108 55.122 54.000 0.024 0.000 0.831 32 D CB -0.374 40.429 40.800 0.005 0.000 0.974 32 D HN 0.549 nan 8.370 nan 0.000 0.469 33 Y N 1.480 121.734 120.300 -0.077 0.000 2.181 33 Y HA -0.150 4.390 4.550 -0.017 0.000 0.288 33 Y C 2.250 178.155 175.900 0.008 0.000 1.146 33 Y CA 1.550 59.626 58.100 -0.040 0.000 1.164 33 Y CB -0.321 38.118 38.460 -0.035 0.000 0.982 33 Y HN -0.048 nan 8.280 nan 0.000 0.515 34 A N 0.264 123.164 122.820 0.134 0.000 1.978 34 A HA -0.223 4.087 4.320 -0.016 0.000 0.220 34 A C 2.284 179.909 177.584 0.069 0.000 1.170 34 A CA 1.893 54.031 52.037 0.167 0.000 0.636 34 A CB -0.576 18.669 19.000 0.409 0.000 0.810 34 A HN 0.526 nan 8.150 nan 0.000 0.448 35 R N -0.833 119.695 120.500 0.047 0.000 2.090 35 R HA -0.062 4.268 4.340 -0.016 0.000 0.228 35 R C 2.013 178.283 176.300 -0.051 0.000 1.110 35 R CA 1.082 57.191 56.100 0.016 0.000 0.973 35 R CB -0.177 30.140 30.300 0.029 0.000 0.869 35 R HN 0.444 nan 8.270 nan 0.000 0.440 36 E N 0.960 121.091 120.200 -0.116 0.000 2.085 36 E HA -0.186 4.154 4.350 -0.016 0.000 0.194 36 E C 2.061 178.551 176.600 -0.183 0.000 0.994 36 E CA 1.103 57.401 56.400 -0.170 0.000 0.801 36 E CB -0.163 29.372 29.700 -0.274 0.000 0.743 36 E HN 0.349 nan 8.360 nan 0.000 0.453 37 L N 0.553 121.645 121.223 -0.218 0.000 2.093 37 L HA -0.193 4.137 4.340 -0.016 0.000 0.208 37 L C 2.832 179.643 176.870 -0.098 0.000 1.085 37 L CA 1.200 55.941 54.840 -0.165 0.000 0.755 37 L CB -0.420 41.556 42.059 -0.139 0.000 0.904 37 L HN 0.183 nan 8.230 nan 0.000 0.435 38 Q N 0.310 120.076 119.800 -0.057 0.000 2.061 38 Q HA -0.251 4.080 4.340 -0.016 0.000 0.204 38 Q C 2.274 178.236 176.000 -0.064 0.000 0.984 38 Q CA 2.093 57.877 55.803 -0.032 0.000 0.846 38 Q CB -0.103 28.643 28.738 0.013 0.000 0.902 38 Q HN 0.492 nan 8.270 nan 0.000 0.421 39 A N -0.000 122.781 122.820 -0.065 0.000 1.902 39 A HA -0.162 4.149 4.320 -0.016 0.000 0.217 39 A C 2.244 179.771 177.584 -0.096 0.000 1.181 39 A CA 1.868 53.865 52.037 -0.067 0.000 0.623 39 A CB -1.025 17.942 19.000 -0.055 0.000 0.818 39 A HN 0.531 nan 8.150 nan 0.000 0.443 40 T N 0.419 114.907 114.554 -0.111 0.000 2.684 40 T HA -0.135 4.205 4.350 -0.016 0.000 0.267 40 T C 1.765 176.356 174.700 -0.181 0.000 1.036 40 T CA 1.689 63.715 62.100 -0.124 0.000 1.148 40 T CB -0.408 68.389 68.868 -0.118 0.000 0.863 40 T HN 0.436 nan 8.240 nan 0.000 0.436 41 I N 0.215 120.654 120.570 -0.217 0.000 2.439 41 I HA -0.020 4.140 4.170 -0.016 0.000 0.251 41 I C 1.507 177.366 176.117 -0.429 0.000 1.139 41 I CA 0.772 61.855 61.300 -0.361 0.000 1.438 41 I CB -0.188 37.588 38.000 -0.373 0.000 1.085 41 I HN 0.333 nan 8.210 nan 0.000 0.427 45 A N 0.843 123.464 122.820 -0.332 0.000 1.872 45 A HA -0.159 4.151 4.320 -0.016 0.000 0.214 45 A C 1.960 179.442 177.584 -0.170 0.000 1.187 45 A CA 2.277 54.188 52.037 -0.209 0.000 0.614 45 A CB -0.355 18.572 19.000 -0.122 0.000 0.826 45 A HN 0.430 nan 8.150 nan 0.000 0.442 46 E N 0.473 120.527 120.200 -0.244 0.000 2.023 46 E HA -0.170 4.171 4.350 -0.016 0.000 0.196 46 E C 0.228 176.546 176.600 -0.470 0.000 1.003 46 E CA 1.413 57.560 56.400 -0.420 0.000 0.809 46 E CB -0.186 29.158 29.700 -0.593 0.000 0.755 46 E HN 0.667 nan 8.360 nan 0.000 0.449 47 H N -0.311 118.729 119.070 -0.051 0.000 2.530 47 H HA 0.197 4.744 4.556 -0.016 0.000 0.246 47 H C -1.848 173.467 175.328 -0.021 0.000 1.346 47 H CA -1.647 54.385 56.048 -0.027 0.000 1.424 47 H CB 1.159 30.909 29.762 -0.021 0.000 1.445 47 H HN 0.263 nan 8.280 nan 0.000 0.511 48 P HA -0.091 nan 4.420 nan 0.000 0.217 48 P C 1.266 178.693 177.300 0.210 0.000 1.150 48 P CA 0.589 63.765 63.100 0.127 0.000 0.832 48 P CB 0.291 32.068 31.700 0.129 0.000 0.787 52 Q N 2.202 122.004 119.800 0.004 0.000 2.244 52 Q HA 0.316 4.647 4.340 -0.016 0.000 0.278 52 Q C -1.750 174.224 176.000 -0.043 0.000 1.093 52 Q CA -1.008 54.785 55.803 -0.018 0.000 0.916 52 Q CB 0.742 29.468 28.738 -0.020 0.000 1.159 52 Q HN 0.351 nan 8.270 nan 0.000 0.384 53 P HA -0.039 nan 4.420 nan 0.000 0.269 53 P C -0.881 176.416 177.300 -0.005 0.000 1.209 53 P CA 0.171 63.247 63.100 -0.039 0.000 0.776 53 P CB 0.711 32.397 31.700 -0.024 0.000 0.876 54 D N 1.331 121.747 120.400 0.028 0.000 2.513 54 D HA 0.082 4.712 4.640 -0.016 0.000 0.295 54 D C 0.884 177.219 176.300 0.058 0.000 1.202 54 D CA -0.273 53.758 54.000 0.052 0.000 0.849 54 D CB 0.172 41.028 40.800 0.094 0.000 1.116 54 D HN 0.236 nan 8.370 nan 0.000 0.502 55 E N 0.890 121.108 120.200 0.031 0.000 2.204 55 E HA -0.086 4.255 4.350 -0.016 0.000 0.194 55 E C 1.216 177.820 176.600 0.006 0.000 0.989 55 E CA 1.180 57.596 56.400 0.027 0.000 0.824 55 E CB 0.194 29.899 29.700 0.008 0.000 0.756 55 E HN 0.235 nan 8.360 nan 0.000 0.477 56 N N 0.026 118.719 118.700 -0.013 0.000 2.331 56 N HA -0.106 4.625 4.740 -0.016 0.000 0.180 56 N C 1.631 177.125 175.510 -0.027 0.000 1.019 56 N CA 0.613 53.637 53.050 -0.043 0.000 0.881 56 N CB -0.125 38.319 38.487 -0.071 0.000 0.972 56 N HN 0.220 nan 8.380 nan 0.000 0.435 57 L N 0.374 121.592 121.223 -0.008 0.000 1.973 57 L HA 0.037 4.368 4.340 -0.016 0.000 0.208 57 L C 0.667 177.496 176.870 -0.070 0.000 1.073 57 L CA 1.618 56.439 54.840 -0.031 0.000 0.746 57 L CB 0.035 42.086 42.059 -0.014 0.000 0.891 57 L HN 0.002 nan 8.230 nan 0.000 0.433 58 R N -0.866 119.608 120.500 -0.044 0.000 2.522 58 R HA 0.522 4.852 4.340 -0.016 0.000 0.273 58 R C -1.086 175.299 176.300 0.142 0.000 1.133 58 R CA -0.077 56.003 56.100 -0.032 0.000 0.969 58 R CB 1.248 31.367 30.300 -0.302 0.000 1.235 58 R HN 0.250 nan 8.270 nan 0.000 0.433 59 A N 1.982 124.872 122.820 0.116 0.000 2.566 59 A HA 0.374 4.685 4.320 -0.016 0.000 0.245 59 A C 1.304 178.990 177.584 0.169 0.000 1.056 59 A CA 1.416 53.520 52.037 0.112 0.000 0.757 59 A CB -0.384 18.656 19.000 0.066 0.000 0.979 59 A HN 1.367 nan 8.150 nan 0.000 0.508 60 G N 1.057 109.909 108.800 0.086 0.000 2.175 60 G HA2 -0.243 3.707 3.960 -0.016 0.000 0.244 60 G HA3 -0.243 3.707 3.960 -0.016 0.000 0.244 60 G C 0.006 174.830 174.900 -0.126 0.000 0.982 60 G CA 0.418 45.507 45.100 -0.018 0.000 0.641 60 G HN 0.807 nan 8.290 nan 0.000 0.527 61 Y N 1.020 121.281 120.300 -0.065 0.000 2.308 61 Y HA 0.721 5.267 4.550 -0.007 0.000 0.329 61 Y C 1.183 176.975 175.900 -0.180 0.000 1.111 61 Y CA -0.256 57.785 58.100 -0.098 0.000 1.179 61 Y CB 0.967 39.425 38.460 -0.003 0.000 1.201 61 Y HN 0.163 nan 8.280 nan 0.000 0.483 62 R N 2.319 122.632 120.500 -0.312 0.000 2.854 62 R HA 0.625 4.955 4.340 -0.016 0.000 0.271 62 R C -0.993 175.062 176.300 -0.407 0.000 0.994 62 R CA -1.282 54.561 56.100 -0.427 0.000 0.945 62 R CB 2.599 32.453 30.300 -0.743 0.000 1.194 62 R HN 0.695 nan 8.270 nan 0.000 0.476 63 R N -0.161 120.211 120.500 -0.214 0.000 2.854 63 R HA 0.707 5.037 4.340 -0.016 0.000 0.271 63 R C -1.498 174.796 176.300 -0.009 0.000 0.994 63 R CA -0.634 55.349 56.100 -0.195 0.000 0.945 63 R CB 2.099 32.120 30.300 -0.464 0.000 1.194 63 R HN 0.561 nan 8.270 nan 0.000 0.476 64 C N 2.403 121.698 119.300 -0.009 0.000 2.599 64 C HA 0.717 5.168 4.460 -0.016 0.000 0.354 64 C C -0.060 174.889 174.990 -0.068 0.000 1.092 64 C CA -0.142 58.877 59.018 0.002 0.000 1.280 64 C CB 0.643 28.414 27.740 0.052 0.000 1.829 64 C HN 0.995 nan 8.230 nan 0.000 0.454 65 A N 3.832 126.606 122.820 -0.077 0.000 2.271 65 A HA 0.864 5.175 4.320 -0.016 0.000 0.288 65 A C 0.016 177.567 177.584 -0.055 0.000 1.094 65 A CA -0.135 51.858 52.037 -0.075 0.000 0.828 65 A CB 0.873 19.828 19.000 -0.076 0.000 1.091 65 A HN 1.306 nan 8.150 nan 0.000 0.493 66 S N -0.494 115.182 115.700 -0.039 0.000 2.653 66 S HA 0.525 4.985 4.470 -0.016 0.000 0.268 66 S C 0.434 175.011 174.600 -0.038 0.000 1.153 66 S CA 0.748 58.909 58.200 -0.066 0.000 1.036 66 S CB 0.048 63.185 63.200 -0.105 0.000 1.103 66 S HN 2.733 nan 8.310 nan 0.000 0.466 67 G N 4.354 113.137 108.800 -0.028 0.000 2.677 67 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.321 67 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.321 67 G C 1.000 175.962 174.900 0.104 0.000 1.181 67 G CA 0.825 45.979 45.100 0.091 0.000 0.965 67 G HN 1.265 nan 8.290 nan 0.000 0.548 68 S N 0.971 116.800 115.700 0.215 0.000 2.540 68 S HA 0.369 4.829 4.470 -0.016 0.000 0.218 68 S C 0.580 174.915 174.600 -0.441 0.000 0.977 68 S CA 0.601 58.720 58.200 -0.135 0.000 0.918 68 S CB 0.096 63.201 63.200 -0.159 0.000 0.806 68 S HN 0.659 nan 8.310 nan 0.000 0.496 69 H N -0.457 118.641 119.070 0.046 0.000 2.630 69 H HA 0.683 5.229 4.556 -0.017 0.000 0.343 69 H C -0.629 174.683 175.328 -0.027 0.000 1.232 69 H CA -0.662 55.402 56.048 0.027 0.000 1.294 69 H CB 1.145 30.990 29.762 0.138 0.000 1.746 69 H HN -0.110 nan 8.280 nan 0.000 0.593 70 V N 1.684 121.678 119.914 0.132 0.000 2.567 70 V HA 0.155 4.265 4.120 -0.016 0.000 0.298 70 V C -0.802 175.270 176.094 -0.037 0.000 1.047 70 V CA -0.859 61.406 62.300 -0.058 0.000 0.880 70 V CB 1.623 33.325 31.823 -0.201 0.000 1.009 70 V HN 0.460 nan 8.190 nan 0.000 0.429 71 V N 5.465 125.342 119.914 -0.061 0.000 2.427 71 V HA 0.365 4.475 4.120 -0.016 0.000 0.268 71 V C -0.274 175.835 176.094 0.025 0.000 1.046 71 V CA 0.094 62.425 62.300 0.051 0.000 0.970 71 V CB 0.192 32.035 31.823 0.033 0.000 1.001 71 V HN 0.623 nan 8.190 nan 0.000 0.476 72 F N 6.179 126.265 119.950 0.226 0.000 2.410 72 F HA 0.666 5.188 4.527 -0.009 0.000 0.349 72 F C 0.091 176.093 175.800 0.338 0.000 1.117 72 F CA -0.442 57.715 58.000 0.261 0.000 1.104 72 F CB 1.106 40.245 39.000 0.232 0.000 1.122 72 F HN 0.599 nan 8.300 nan 0.000 0.483 73 Y N 1.191 121.643 120.300 0.254 0.000 2.615 73 Y HA 0.843 5.384 4.550 -0.014 0.000 0.341 73 Y C -0.978 174.774 175.900 -0.246 0.000 1.089 73 Y CA -1.859 56.259 58.100 0.031 0.000 1.049 73 Y CB 1.425 39.880 38.460 -0.010 0.000 1.296 73 Y HN 0.617 nan 8.280 nan 0.000 0.470 74 R N 0.938 121.287 120.500 -0.253 0.000 2.950 74 R HA 0.884 5.214 4.340 -0.016 0.000 0.253 74 R C -1.756 174.526 176.300 -0.030 0.000 1.168 74 R CA -1.089 54.794 56.100 -0.362 0.000 1.014 74 R CB 1.972 31.900 30.300 -0.620 0.000 1.228 74 R HN 0.917 nan 8.270 nan 0.000 0.487 75 V N 0.314 120.205 119.914 -0.039 0.000 2.531 75 V HA 0.711 4.822 4.120 -0.016 0.000 0.301 75 V C -0.382 175.711 176.094 -0.002 0.000 1.034 75 V CA 0.038 62.355 62.300 0.028 0.000 0.865 75 V CB 1.313 33.178 31.823 0.069 0.000 0.995 75 V HN 0.986 nan 8.190 nan 0.000 0.424 76 G N 3.243 112.049 108.800 0.010 0.000 3.374 76 G HA2 0.280 4.230 3.960 -0.016 0.000 0.200 76 G HA3 0.280 4.230 3.960 -0.016 0.000 0.200 76 G C 0.874 175.782 174.900 0.013 0.000 1.801 76 G CA 0.526 45.630 45.100 0.006 0.000 0.842 76 G HN 1.159 nan 8.290 nan 0.000 0.688 77 V N 1.085 121.007 119.914 0.014 0.000 2.626 77 V HA 0.197 4.308 4.120 -0.016 0.000 0.252 77 V C 1.194 177.299 176.094 0.018 0.000 1.067 77 V CA 1.998 64.306 62.300 0.013 0.000 1.081 77 V CB -0.629 31.200 31.823 0.009 0.000 0.686 77 V HN 0.635 nan 8.190 nan 0.000 0.468 78 R N -1.912 118.603 120.500 0.026 0.000 2.831 78 R HA 0.536 4.867 4.340 -0.016 0.000 0.266 78 R C -0.978 175.356 176.300 0.056 0.000 1.051 78 R CA -0.850 55.273 56.100 0.038 0.000 0.943 78 R CB 1.391 31.714 30.300 0.038 0.000 1.228 78 R HN -0.111 nan 8.270 nan 0.000 0.467 79 V N 1.692 121.647 119.914 0.068 0.000 2.557 79 V HA -0.003 4.107 4.120 -0.016 0.000 0.301 79 V C 0.086 176.242 176.094 0.104 0.000 1.026 79 V CA 0.642 62.989 62.300 0.078 0.000 1.137 79 V CB 0.107 31.931 31.823 0.002 0.000 0.917 79 V HN 0.643 nan 8.190 nan 0.000 0.484 80 E N 5.197 125.460 120.200 0.106 0.000 2.185 80 E HA 0.405 4.745 4.350 -0.016 0.000 0.261 80 E C -1.054 175.630 176.600 0.139 0.000 0.879 80 E CA -0.873 55.594 56.400 0.112 0.000 0.756 80 E CB 1.837 31.582 29.700 0.074 0.000 1.152 80 E HN 0.402 nan 8.360 nan 0.000 0.416 81 I N 4.666 125.319 120.570 0.138 0.000 2.421 81 I HA -0.019 4.142 4.170 -0.016 0.000 0.291 81 I C 1.191 177.417 176.117 0.181 0.000 1.089 81 I CA 0.021 61.409 61.300 0.147 0.000 1.354 81 I CB -0.151 37.894 38.000 0.076 0.000 1.413 81 I HN 0.647 nan 8.210 nan 0.000 0.513 82 I N 5.558 126.274 120.570 0.243 0.000 2.296 82 I HA 0.029 4.190 4.170 -0.016 0.000 0.242 82 I C 1.134 177.381 176.117 0.217 0.000 1.087 82 I CA 1.221 62.670 61.300 0.248 0.000 1.393 82 I CB -0.451 37.775 38.000 0.377 0.000 1.093 82 I HN 0.497 nan 8.210 nan 0.000 0.421 83 R N -0.417 120.245 120.500 0.271 0.000 2.774 83 R HA 0.619 4.950 4.340 -0.016 0.000 0.272 83 R C -1.279 175.195 176.300 0.290 0.000 1.000 83 R CA -0.694 55.547 56.100 0.235 0.000 0.906 83 R CB 2.635 33.043 30.300 0.180 0.000 1.227 83 R HN -0.227 nan 8.270 nan 0.000 0.468 84 V N 3.277 123.332 119.914 0.235 0.000 2.380 84 V HA 0.484 4.595 4.120 -0.016 0.000 0.286 84 V C -0.401 175.862 176.094 0.281 0.000 1.015 84 V CA -0.604 61.836 62.300 0.235 0.000 0.834 84 V CB 1.533 33.432 31.823 0.127 0.000 1.009 84 V HN 0.429 nan 8.190 nan 0.000 0.428 85 L N 3.303 124.760 121.223 0.390 0.000 2.354 85 L HA 0.589 4.919 4.340 -0.016 0.000 0.269 85 L C 0.205 177.343 176.870 0.447 0.000 1.005 85 L CA -0.853 54.225 54.840 0.397 0.000 0.819 85 L CB 2.000 44.272 42.059 0.355 0.000 1.311 85 L HN 0.581 nan 8.230 nan 0.000 0.423 86 H N 2.851 122.096 119.070 0.292 0.000 3.001 86 H HA -0.049 4.496 4.556 -0.018 0.000 0.334 86 H C 0.654 175.990 175.328 0.012 0.000 1.034 86 H CA 0.478 56.523 56.048 -0.005 0.000 1.420 86 H CB 1.313 31.038 29.762 -0.062 0.000 1.405 86 H HN 0.759 nan 8.280 nan 0.000 0.593 87 Q N 2.772 122.299 119.800 -0.454 0.000 2.443 87 Q HA -0.088 4.242 4.340 -0.016 0.000 0.213 87 Q C 0.319 176.304 176.000 -0.025 0.000 0.982 87 Q CA 0.765 56.446 55.803 -0.204 0.000 0.894 87 Q CB 0.075 28.643 28.738 -0.285 0.000 0.947 87 Q HN 0.522 nan 8.270 nan 0.000 0.480 91 A N 0.853 123.718 122.820 0.075 0.000 2.572 91 A HA 0.732 5.042 4.320 -0.016 0.000 0.295 91 A C -0.869 176.744 177.584 0.050 0.000 1.072 91 A CA -0.667 51.398 52.037 0.048 0.000 0.691 91 A CB 1.655 20.672 19.000 0.029 0.000 1.291 91 A HN 0.535 nan 8.150 nan 0.000 0.404 92 R N 1.682 122.207 120.500 0.041 0.000 2.325 92 R HA 0.548 4.879 4.340 -0.016 0.000 0.323 92 R C 0.295 176.626 176.300 0.052 0.000 1.177 92 R CA 0.544 56.670 56.100 0.043 0.000 1.018 92 R CB -0.232 30.091 30.300 0.038 0.000 1.070 92 R HN 1.146 nan 8.270 nan 0.000 0.495 93 A N 4.022 126.871 122.820 0.048 0.000 2.565 93 A HA 0.038 4.348 4.320 -0.016 0.000 0.237 93 A C -0.448 177.177 177.584 0.067 0.000 1.053 93 A CA 0.084 52.148 52.037 0.046 0.000 0.755 93 A CB -0.316 18.698 19.000 0.023 0.000 0.980 93 A HN 0.916 nan 8.150 nan 0.000 0.506 94 H N 3.431 122.501 119.070 -0.000 0.000 2.604 94 H HA 0.433 4.981 4.556 -0.013 0.000 0.306 94 H C 0.282 175.611 175.328 0.001 0.000 1.075 94 H CA -0.885 55.163 56.048 0.000 0.000 1.357 94 H CB 0.355 30.115 29.762 -0.003 0.000 1.426 94 H HN 0.527 nan 8.280 nan 0.000 0.470 95 L N 0.000 121.041 121.223 -0.304 0.000 2.949 95 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 95 L CA 0.000 54.658 54.840 -0.303 0.000 0.813 95 L CB 0.000 41.995 42.059 -0.106 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502