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 3bs7_1_B DATA FIRST_RESID 21 DATA SEQUENCE KAVYLWTVSD VLKWYRRHCG EYTQYEQLFA QHDITGRALL RITDSSLQRM DATA SEQUENCE GVTDNRDREA IWREIVKQRL KTDIM 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 21 K HA 0.000 nan 4.320 nan 0.000 0.000 21 K C 0.000 176.794 176.600 0.323 0.000 0.000 21 K CA 0.000 56.454 56.287 0.279 0.000 0.000 21 K CB 0.000 32.686 32.500 0.311 0.000 0.000 22 A N 2.610 125.521 122.820 0.152 0.000 2.511 22 A HA 0.160 4.476 4.320 -0.008 0.000 0.242 22 A C 1.255 178.715 177.584 -0.207 0.000 1.069 22 A CA -0.083 51.952 52.037 -0.003 0.000 0.763 22 A CB 0.424 19.419 19.000 -0.007 0.000 1.001 22 A HN 0.560 nan 8.150 nan 0.000 0.498 23 V N 2.390 121.934 119.914 -0.618 0.000 2.380 23 V HA -0.292 3.824 4.120 -0.008 0.000 0.251 23 V C 1.979 177.745 176.094 -0.546 0.000 1.063 23 V CA 2.451 63.993 62.300 -1.263 0.000 1.055 23 V CB -1.263 29.860 31.823 -1.166 0.000 0.657 23 V HN 0.951 nan 8.190 nan 0.000 0.455 24 Y N -0.239 119.854 120.300 -0.346 0.000 2.483 24 Y HA -0.105 4.443 4.550 -0.003 0.000 0.291 24 Y C 1.995 177.854 175.900 -0.068 0.000 1.143 24 Y CA 1.250 59.245 58.100 -0.175 0.000 1.289 24 Y CB 0.020 38.404 38.460 -0.127 0.000 0.983 24 Y HN 0.210 nan 8.280 nan 0.000 0.556 25 L N -1.727 119.565 121.223 0.116 0.000 2.554 25 L HA 0.006 4.341 4.340 -0.008 0.000 0.225 25 L C 0.086 177.119 176.870 0.271 0.000 1.104 25 L CA -0.483 54.462 54.840 0.175 0.000 0.866 25 L CB -0.228 41.943 42.059 0.188 0.000 1.047 25 L HN 0.081 nan 8.230 nan 0.000 0.468 26 W N 2.151 123.450 121.300 -0.001 0.000 2.264 26 W HA 0.120 4.776 4.660 -0.006 0.000 0.331 26 W C 1.208 177.723 176.519 -0.007 0.000 1.364 26 W CA -0.940 56.402 57.345 -0.005 0.000 1.253 26 W CB -0.147 29.295 29.460 -0.029 0.000 1.215 26 W HN -0.005 nan 8.180 nan 0.000 0.561 27 T N -0.623 114.052 114.554 0.202 0.000 2.824 27 T HA 0.186 4.532 4.350 -0.008 0.000 0.277 27 T C 1.001 175.777 174.700 0.127 0.000 0.975 27 T CA -0.416 61.756 62.100 0.120 0.000 0.966 27 T CB 1.292 70.202 68.868 0.069 0.000 1.054 27 T HN 0.353 nan 8.240 nan 0.000 0.533 28 V N 1.193 121.168 119.914 0.101 0.000 2.324 28 V HA -0.207 3.909 4.120 -0.008 0.000 0.250 28 V C 2.472 178.628 176.094 0.103 0.000 1.060 28 V CA 2.831 65.200 62.300 0.115 0.000 1.042 28 V CB -1.257 30.623 31.823 0.094 0.000 0.650 28 V HN 1.018 nan 8.190 nan 0.000 0.450 29 S N 0.039 115.778 115.700 0.064 0.000 2.370 29 S HA -0.218 4.248 4.470 -0.008 0.000 0.226 29 S C 1.673 176.279 174.600 0.011 0.000 1.033 29 S CA 1.690 59.913 58.200 0.038 0.000 1.011 29 S CB -0.617 62.593 63.200 0.016 0.000 0.852 29 S HN 0.746 nan 8.310 nan 0.000 0.457 30 D N 1.163 121.545 120.400 -0.030 0.000 2.123 30 D HA -0.068 4.567 4.640 -0.008 0.000 0.196 30 D C 2.091 178.320 176.300 -0.119 0.000 0.992 30 D CA 0.864 54.748 54.000 -0.193 0.000 0.833 30 D CB -0.537 40.049 40.800 -0.357 0.000 0.954 30 D HN 0.220 nan 8.370 nan 0.000 0.455 31 V N 1.239 121.223 119.914 0.116 0.000 2.343 31 V HA -0.210 3.905 4.120 -0.008 0.000 0.247 31 V C 2.674 178.959 176.094 0.318 0.000 1.051 31 V CA 1.066 63.549 62.300 0.305 0.000 1.036 31 V CB -0.470 31.551 31.823 0.330 0.000 0.654 31 V HN 0.195 nan 8.190 nan 0.000 0.451 32 L N -0.170 121.169 121.223 0.194 0.000 2.042 32 L HA -0.222 4.114 4.340 -0.008 0.000 0.210 32 L C 2.629 179.594 176.870 0.159 0.000 1.076 32 L CA 1.890 56.825 54.840 0.158 0.000 0.749 32 L CB -0.694 41.425 42.059 0.100 0.000 0.893 32 L HN 0.316 nan 8.230 nan 0.000 0.432 33 K N -0.225 120.232 120.400 0.095 0.000 2.026 33 K HA -0.264 4.051 4.320 -0.008 0.000 0.208 33 K C 2.152 178.801 176.600 0.083 0.000 1.048 33 K CA 1.981 58.292 56.287 0.040 0.000 0.929 33 K CB -0.343 32.133 32.500 -0.039 0.000 0.713 33 K HN 0.320 nan 8.250 nan 0.000 0.439 34 W N 0.678 121.949 121.300 -0.049 0.000 2.358 34 W HA -0.280 4.376 4.660 -0.007 0.000 0.303 34 W C 1.977 178.591 176.519 0.159 0.000 1.208 34 W CA 1.840 59.230 57.345 0.075 0.000 1.274 34 W CB -0.554 28.974 29.460 0.114 0.000 1.138 34 W HN 0.207 nan 8.180 nan 0.000 0.515 35 Y N 1.138 121.518 120.300 0.134 0.000 2.145 35 Y HA -0.190 4.355 4.550 -0.008 0.000 0.286 35 Y C 2.708 178.473 175.900 -0.226 0.000 1.145 35 Y CA 2.569 60.570 58.100 -0.165 0.000 1.148 35 Y CB -0.648 37.727 38.460 -0.141 0.000 0.981 35 Y HN -0.166 nan 8.280 nan 0.000 0.507 36 R N -0.230 120.292 120.500 0.037 0.000 2.105 36 R HA -0.209 4.126 4.340 -0.008 0.000 0.239 36 R C 2.507 178.679 176.300 -0.213 0.000 1.135 36 R CA 1.765 57.842 56.100 -0.040 0.000 0.967 36 R CB -0.294 30.008 30.300 0.004 0.000 0.861 36 R HN 0.331 nan 8.270 nan 0.000 0.442 37 R N -0.530 119.791 120.500 -0.299 0.000 2.073 37 R HA -0.100 4.236 4.340 -0.008 0.000 0.229 37 R C 1.510 177.403 176.300 -0.678 0.000 1.120 37 R CA 1.330 57.153 56.100 -0.461 0.000 0.967 37 R CB 0.092 30.102 30.300 -0.483 0.000 0.862 37 R HN 0.389 nan 8.270 nan 0.000 0.436 38 H N -2.462 116.234 119.070 -0.624 0.000 2.750 38 H HA 0.182 4.734 4.556 -0.007 0.000 0.263 38 H C 0.372 175.379 175.328 -0.535 0.000 0.964 38 H CA 0.248 55.921 56.048 -0.626 0.000 1.205 38 H CB 0.783 29.975 29.762 -0.950 0.000 1.454 38 H HN 0.183 nan 8.280 nan 0.000 0.503 39 C N 1.667 120.627 119.300 -0.568 0.000 2.624 39 C HA 0.297 4.752 4.460 -0.008 0.000 0.263 39 C C 2.200 177.029 174.990 -0.269 0.000 1.587 39 C CA -0.423 58.306 59.018 -0.482 0.000 1.718 39 C CB -0.783 26.255 27.740 -1.170 0.000 3.050 39 C HN 0.570 nan 8.230 nan 0.000 0.517 40 G N 0.776 109.455 108.800 -0.200 0.000 2.470 40 G HA2 -0.143 3.813 3.960 -0.008 0.000 0.220 40 G HA3 -0.143 3.813 3.960 -0.008 0.000 0.220 40 G C 1.345 176.166 174.900 -0.131 0.000 1.121 40 G CA 0.817 45.832 45.100 -0.142 0.000 0.766 40 G HN 0.550 nan 8.290 nan 0.000 0.553 41 E N -0.243 119.837 120.200 -0.200 0.000 2.476 41 E HA 0.105 4.451 4.350 -0.008 0.000 0.191 41 E C -0.304 175.873 176.600 -0.705 0.000 1.064 41 E CA 0.013 56.150 56.400 -0.438 0.000 0.866 41 E CB 0.117 29.503 29.700 -0.522 0.000 0.952 41 E HN 0.678 nan 8.360 nan 0.000 0.492 42 Y N -0.945 119.376 120.300 0.035 0.000 2.666 42 Y HA 0.146 4.692 4.550 -0.007 0.000 0.264 42 Y C 1.648 177.695 175.900 0.246 0.000 1.054 42 Y CA -0.260 57.939 58.100 0.165 0.000 1.121 42 Y CB 0.642 39.299 38.460 0.328 0.000 1.190 42 Y HN -0.155 nan 8.280 nan 0.000 0.587 43 T N -0.176 114.495 114.554 0.194 0.000 3.035 43 T HA -0.154 4.191 4.350 -0.008 0.000 0.268 43 T C 1.725 176.495 174.700 0.117 0.000 1.109 43 T CA 1.800 64.043 62.100 0.239 0.000 1.119 43 T CB 0.148 69.082 68.868 0.111 0.000 0.900 43 T HN 0.636 nan 8.240 nan 0.000 0.503 44 Q N -0.227 119.547 119.800 -0.043 0.000 2.142 44 Q HA -0.241 4.095 4.340 -0.008 0.000 0.213 44 Q C 1.302 177.204 176.000 -0.163 0.000 1.004 44 Q CA 2.156 57.830 55.803 -0.215 0.000 0.883 44 Q CB -0.771 27.667 28.738 -0.500 0.000 0.939 44 Q HN 0.640 nan 8.270 nan 0.000 0.413 45 Y N 0.680 121.111 120.300 0.220 0.000 2.490 45 Y HA 0.095 4.640 4.550 -0.007 0.000 0.281 45 Y C 2.065 178.000 175.900 0.057 0.000 1.174 45 Y CA 0.185 58.397 58.100 0.187 0.000 1.295 45 Y CB -0.159 38.491 38.460 0.317 0.000 1.062 45 Y HN 0.238 nan 8.280 nan 0.000 0.522 46 E N 0.747 120.957 120.200 0.016 0.000 2.130 46 E HA -0.313 4.032 4.350 -0.008 0.000 0.196 46 E C 1.307 177.941 176.600 0.058 0.000 0.998 46 E CA 1.660 57.955 56.400 -0.175 0.000 0.806 46 E CB 0.193 29.869 29.700 -0.040 0.000 0.738 46 E HN 0.460 nan 8.360 nan 0.000 0.459 47 Q N 0.239 120.097 119.800 0.098 0.000 2.226 47 Q HA -0.075 4.260 4.340 -0.008 0.000 0.204 47 Q C 2.132 178.221 176.000 0.149 0.000 0.975 47 Q CA 0.910 56.777 55.803 0.108 0.000 0.866 47 Q CB -0.103 28.683 28.738 0.080 0.000 0.915 47 Q HN 0.378 nan 8.270 nan 0.000 0.440 48 L N -1.361 119.982 121.223 0.201 0.000 2.109 48 L HA -0.077 4.258 4.340 -0.008 0.000 0.207 48 L C 1.727 178.682 176.870 0.141 0.000 1.086 48 L CA 0.844 55.799 54.840 0.192 0.000 0.760 48 L CB -0.356 41.780 42.059 0.128 0.000 0.910 48 L HN 0.201 nan 8.230 nan 0.000 0.437 49 F N 0.230 120.195 119.950 0.025 0.000 2.134 49 F HA -0.224 4.298 4.527 -0.008 0.000 0.299 49 F C 2.626 178.464 175.800 0.063 0.000 1.097 49 F CA 1.231 59.245 58.000 0.024 0.000 1.264 49 F CB -0.484 38.478 39.000 -0.064 0.000 1.001 49 F HN 0.023 nan 8.300 nan 0.000 0.479 50 A N -0.296 122.651 122.820 0.212 0.000 1.898 50 A HA -0.191 4.125 4.320 -0.008 0.000 0.216 50 A C 2.112 179.743 177.584 0.078 0.000 1.181 50 A CA 1.371 53.485 52.037 0.127 0.000 0.620 50 A CB -0.720 18.336 19.000 0.093 0.000 0.819 50 A HN 0.428 nan 8.150 nan 0.000 0.442 51 Q N -0.874 118.965 119.800 0.065 0.000 2.170 51 Q HA -0.149 4.186 4.340 -0.008 0.000 0.203 51 Q C 1.146 177.056 176.000 -0.150 0.000 0.976 51 Q CA 1.249 57.028 55.803 -0.040 0.000 0.858 51 Q CB -0.262 28.441 28.738 -0.058 0.000 0.907 51 Q HN 0.781 nan 8.270 nan 0.000 0.433 52 H N 0.232 119.284 119.070 -0.030 0.000 2.524 52 H HA 0.017 4.568 4.556 -0.008 0.000 0.280 52 H C -0.218 175.092 175.328 -0.030 0.000 1.018 52 H CA 0.239 56.256 56.048 -0.051 0.000 1.165 52 H CB 0.280 29.974 29.762 -0.114 0.000 1.411 52 H HN 0.233 nan 8.280 nan 0.000 0.569 53 D N 1.006 121.447 120.400 0.068 0.000 2.689 53 D HA -0.172 4.463 4.640 -0.008 0.000 0.237 53 D C -0.428 175.917 176.300 0.074 0.000 1.148 53 D CA 0.063 54.097 54.000 0.057 0.000 0.656 53 D CB -1.280 39.535 40.800 0.025 0.000 1.050 53 D HN 0.249 nan 8.370 nan 0.000 0.426 54 I N 1.988 122.628 120.570 0.116 0.000 2.311 54 I HA 0.099 4.264 4.170 -0.008 0.000 0.297 54 I C 1.643 177.846 176.117 0.144 0.000 1.131 54 I CA -0.012 61.366 61.300 0.129 0.000 1.289 54 I CB -0.703 37.426 38.000 0.216 0.000 1.446 54 I HN 0.194 nan 8.210 nan 0.000 0.524 55 T N 1.929 116.529 114.554 0.076 0.000 2.770 55 T HA 0.351 4.697 4.350 -0.008 0.000 0.281 55 T C 1.581 176.313 174.700 0.053 0.000 0.981 55 T CA -0.129 62.013 62.100 0.071 0.000 0.955 55 T CB 1.241 70.111 68.868 0.003 0.000 1.060 55 T HN 0.606 nan 8.240 nan 0.000 0.531 56 G N -0.080 108.762 108.800 0.071 0.000 2.469 56 G HA2 -0.233 3.722 3.960 -0.008 0.000 0.219 56 G HA3 -0.233 3.722 3.960 -0.008 0.000 0.219 56 G C 1.707 176.471 174.900 -0.226 0.000 1.150 56 G CA 0.621 45.669 45.100 -0.087 0.000 0.763 56 G HN 0.759 nan 8.290 nan 0.000 0.561 57 R N 0.326 120.651 120.500 -0.292 0.000 2.096 57 R HA -0.070 4.265 4.340 -0.008 0.000 0.240 57 R C 3.040 179.202 176.300 -0.229 0.000 1.139 57 R CA 1.482 57.322 56.100 -0.432 0.000 0.952 57 R CB -0.367 29.571 30.300 -0.602 0.000 0.854 57 R HN 0.371 nan 8.270 nan 0.000 0.436 58 A N 0.638 123.373 122.820 -0.142 0.000 1.930 58 A HA -0.140 4.176 4.320 -0.008 0.000 0.217 58 A C 2.024 179.581 177.584 -0.046 0.000 1.175 58 A CA 0.980 52.974 52.037 -0.071 0.000 0.627 58 A CB -0.448 18.535 19.000 -0.028 0.000 0.815 58 A HN 0.270 nan 8.150 nan 0.000 0.443 59 L N -0.105 121.089 121.223 -0.047 0.000 2.017 59 L HA -0.108 4.228 4.340 -0.008 0.000 0.208 59 L C 2.204 179.015 176.870 -0.098 0.000 1.073 59 L CA 1.751 56.569 54.840 -0.036 0.000 0.745 59 L CB -0.472 41.516 42.059 -0.118 0.000 0.894 59 L HN 0.396 nan 8.230 nan 0.000 0.432 60 L N -0.863 120.265 121.223 -0.157 0.000 2.265 60 L HA -0.140 4.195 4.340 -0.008 0.000 0.215 60 L C 2.332 179.160 176.870 -0.070 0.000 1.117 60 L CA 0.921 55.672 54.840 -0.148 0.000 0.782 60 L CB -0.443 41.530 42.059 -0.143 0.000 0.914 60 L HN 0.249 nan 8.230 nan 0.000 0.441 61 R N 0.319 120.796 120.500 -0.038 0.000 2.334 61 R HA 0.202 4.538 4.340 -0.008 0.000 0.216 61 R C 0.707 177.038 176.300 0.051 0.000 0.905 61 R CA -0.183 55.920 56.100 0.005 0.000 1.064 61 R CB 0.041 30.334 30.300 -0.012 0.000 1.046 61 R HN 0.335 nan 8.270 nan 0.000 0.508 62 I N 0.881 121.492 120.570 0.067 0.000 2.752 62 I HA 0.058 4.223 4.170 -0.008 0.000 0.287 62 I C 0.355 176.647 176.117 0.292 0.000 1.188 62 I CA 0.153 61.526 61.300 0.122 0.000 1.427 62 I CB 0.563 38.638 38.000 0.126 0.000 1.365 62 I HN -0.115 nan 8.210 nan 0.000 0.585 63 T N 0.207 114.872 114.554 0.184 0.000 2.927 63 T HA 0.230 4.575 4.350 -0.008 0.000 0.286 63 T C 0.538 175.159 174.700 -0.132 0.000 1.040 63 T CA -0.297 61.862 62.100 0.099 0.000 1.010 63 T CB 1.981 70.838 68.868 -0.017 0.000 1.177 63 T HN 0.736 nan 8.240 nan 0.000 0.546 64 D N 0.580 120.668 120.400 -0.519 0.000 2.116 64 D HA -0.139 4.496 4.640 -0.008 0.000 0.193 64 D C 2.123 178.279 176.300 -0.240 0.000 0.998 64 D CA 1.962 55.679 54.000 -0.471 0.000 0.836 64 D CB -0.400 40.046 40.800 -0.590 0.000 0.951 64 D HN 0.469 nan 8.370 nan 0.000 0.449 65 S N -0.777 114.807 115.700 -0.194 0.000 2.383 65 S HA -0.117 4.348 4.470 -0.008 0.000 0.227 65 S C 2.123 176.653 174.600 -0.116 0.000 1.026 65 S CA 1.003 59.123 58.200 -0.133 0.000 0.981 65 S CB -0.254 62.883 63.200 -0.106 0.000 0.818 65 S HN 0.275 nan 8.310 nan 0.000 0.472 66 S N 2.071 117.709 115.700 -0.104 0.000 2.359 66 S HA -0.078 4.388 4.470 -0.008 0.000 0.223 66 S C 1.810 176.308 174.600 -0.171 0.000 1.039 66 S CA 1.145 59.276 58.200 -0.116 0.000 1.042 66 S CB -0.563 62.590 63.200 -0.078 0.000 0.915 66 S HN 0.366 nan 8.310 nan 0.000 0.439 67 L N 1.182 122.319 121.223 -0.144 0.000 2.046 67 L HA -0.182 4.154 4.340 -0.008 0.000 0.208 67 L C 2.933 179.692 176.870 -0.185 0.000 1.077 67 L CA 1.359 56.096 54.840 -0.172 0.000 0.747 67 L CB -0.466 41.543 42.059 -0.084 0.000 0.896 67 L HN 0.430 nan 8.230 nan 0.000 0.432 68 Q N 0.054 119.764 119.800 -0.151 0.000 2.030 68 Q HA -0.257 4.078 4.340 -0.008 0.000 0.204 68 Q C 2.372 178.303 176.000 -0.116 0.000 0.986 68 Q CA 1.686 57.414 55.803 -0.124 0.000 0.843 68 Q CB 0.018 28.692 28.738 -0.108 0.000 0.904 68 Q HN 0.366 nan 8.270 nan 0.000 0.420 69 R N -0.370 120.057 120.500 -0.122 0.000 2.096 69 R HA -0.103 4.232 4.340 -0.008 0.000 0.235 69 R C 2.349 178.560 176.300 -0.150 0.000 1.127 69 R CA 1.661 57.698 56.100 -0.106 0.000 0.968 69 R CB -0.167 30.079 30.300 -0.090 0.000 0.861 69 R HN 0.386 nan 8.270 nan 0.000 0.440 70 M N -1.361 118.060 119.600 -0.298 0.000 2.267 70 M HA -0.075 4.401 4.480 -0.008 0.000 0.263 70 M C 1.162 177.355 176.300 -0.178 0.000 1.063 70 M CA 1.686 56.687 55.300 -0.499 0.000 1.090 70 M CB 0.263 32.471 32.600 -0.653 0.000 1.392 70 M HN 0.524 nan 8.290 nan 0.000 0.422 71 G N -0.441 108.294 108.800 -0.109 0.000 2.164 71 G HA2 -0.130 3.825 3.960 -0.008 0.000 0.154 71 G HA3 -0.130 3.825 3.960 -0.008 0.000 0.154 71 G C -0.138 174.757 174.900 -0.008 0.000 1.014 71 G CA -0.495 44.600 45.100 -0.009 0.000 0.683 71 G HN 0.224 nan 8.290 nan 0.000 0.500 72 V N 3.016 122.846 119.914 -0.139 0.000 2.313 72 V HA 0.387 4.502 4.120 -0.008 0.000 0.252 72 V C 1.657 177.669 176.094 -0.137 0.000 1.112 72 V CA 1.003 63.135 62.300 -0.279 0.000 0.984 72 V CB 0.185 31.688 31.823 -0.533 0.000 1.157 72 V HN 0.609 nan 8.190 nan 0.000 0.493 73 T N -1.055 113.483 114.554 -0.028 0.000 3.060 73 T HA 0.038 4.384 4.350 -0.008 0.000 0.249 73 T C 0.603 175.307 174.700 0.006 0.000 1.079 73 T CA -0.106 61.988 62.100 -0.010 0.000 1.013 73 T CB 0.127 69.006 68.868 0.018 0.000 0.975 73 T HN 0.538 nan 8.240 nan 0.000 0.518 74 D N 2.779 123.199 120.400 0.034 0.000 2.325 74 D HA 0.039 4.674 4.640 -0.008 0.000 0.251 74 D C 1.162 177.468 176.300 0.010 0.000 1.196 74 D CA -0.222 53.810 54.000 0.053 0.000 0.866 74 D CB 0.754 41.633 40.800 0.132 0.000 1.101 74 D HN 0.349 nan 8.370 nan 0.000 0.476 75 N N 4.973 123.673 118.700 -0.001 0.000 2.223 75 N HA -0.204 4.531 4.740 -0.008 0.000 0.185 75 N C 1.190 176.693 175.510 -0.013 0.000 1.016 75 N CA 0.748 53.783 53.050 -0.026 0.000 0.863 75 N CB -0.076 38.393 38.487 -0.030 0.000 0.983 75 N HN 0.415 nan 8.380 nan 0.000 0.429 76 R N 0.395 120.909 120.500 0.025 0.000 2.073 76 R HA -0.028 4.307 4.340 -0.008 0.000 0.229 76 R C 1.475 177.797 176.300 0.036 0.000 1.120 76 R CA 1.434 57.560 56.100 0.045 0.000 0.967 76 R CB -0.139 30.209 30.300 0.081 0.000 0.862 76 R HN 0.230 nan 8.270 nan 0.000 0.436 77 D N 0.331 120.769 120.400 0.064 0.000 2.104 77 D HA -0.160 4.476 4.640 -0.008 0.000 0.194 77 D C 1.862 178.057 176.300 -0.175 0.000 0.994 77 D CA 1.167 55.160 54.000 -0.013 0.000 0.830 77 D CB -0.146 40.776 40.800 0.203 0.000 0.959 77 D HN 0.078 nan 8.370 nan 0.000 0.452 78 R N 0.577 121.008 120.500 -0.114 0.000 2.080 78 R HA -0.161 4.175 4.340 -0.008 0.000 0.236 78 R C 2.155 178.450 176.300 -0.009 0.000 1.137 78 R CA 1.573 57.621 56.100 -0.087 0.000 0.943 78 R CB -0.130 30.109 30.300 -0.102 0.000 0.846 78 R HN 0.151 nan 8.270 nan 0.000 0.431 79 E N 0.563 120.756 120.200 -0.013 0.000 2.097 79 E HA -0.243 4.103 4.350 -0.008 0.000 0.196 79 E C 1.640 178.284 176.600 0.074 0.000 1.000 79 E CA 1.855 58.290 56.400 0.057 0.000 0.804 79 E CB -0.152 29.569 29.700 0.035 0.000 0.740 79 E HN 0.422 nan 8.360 nan 0.000 0.454 80 A N 1.126 123.907 122.820 -0.064 0.000 1.898 80 A HA -0.079 4.236 4.320 -0.008 0.000 0.216 80 A C 2.464 179.970 177.584 -0.130 0.000 1.181 80 A CA 1.380 53.333 52.037 -0.140 0.000 0.620 80 A CB -0.588 18.170 19.000 -0.403 0.000 0.819 80 A HN 0.324 nan 8.150 nan 0.000 0.442 81 I N -1.769 118.707 120.570 -0.156 0.000 2.202 81 I HA -0.273 3.892 4.170 -0.008 0.000 0.242 81 I C 2.534 178.769 176.117 0.197 0.000 1.091 81 I CA 1.376 62.691 61.300 0.025 0.000 1.368 81 I CB -0.425 37.664 38.000 0.148 0.000 1.058 81 I HN 0.709 nan 8.210 nan 0.000 0.410 82 W N 2.630 123.945 121.300 0.024 0.000 2.321 82 W HA -0.273 4.383 4.660 -0.007 0.000 0.306 82 W C 2.647 179.196 176.519 0.050 0.000 1.217 82 W CA 1.555 58.927 57.345 0.046 0.000 1.257 82 W CB -0.271 29.194 29.460 0.009 0.000 1.145 82 W HN 0.112 nan 8.180 nan 0.000 0.509 83 R N -0.053 120.519 120.500 0.119 0.000 2.096 83 R HA -0.197 4.139 4.340 -0.008 0.000 0.240 83 R C 2.097 178.367 176.300 -0.051 0.000 1.139 83 R CA 1.904 58.004 56.100 0.000 0.000 0.952 83 R CB -0.405 29.925 30.300 0.050 0.000 0.854 83 R HN 0.156 nan 8.270 nan 0.000 0.436 84 E N 0.338 120.544 120.200 0.010 0.000 2.107 84 E HA -0.136 4.210 4.350 -0.008 0.000 0.191 84 E C 2.089 178.803 176.600 0.190 0.000 0.982 84 E CA 0.839 57.272 56.400 0.054 0.000 0.809 84 E CB -0.144 29.537 29.700 -0.030 0.000 0.756 84 E HN 0.403 nan 8.360 nan 0.000 0.459 85 I N 0.764 121.425 120.570 0.153 0.000 2.163 85 I HA -0.251 3.915 4.170 -0.008 0.000 0.243 85 I C 2.430 178.391 176.117 -0.259 0.000 1.085 85 I CA 0.829 62.123 61.300 -0.010 0.000 1.347 85 I CB -0.319 37.644 38.000 -0.061 0.000 1.044 85 I HN -0.076 nan 8.210 nan 0.000 0.408 86 V N 0.789 120.431 119.914 -0.454 0.000 2.343 86 V HA -0.288 3.828 4.120 -0.008 0.000 0.247 86 V C 2.423 178.383 176.094 -0.223 0.000 1.051 86 V CA 1.813 63.843 62.300 -0.449 0.000 1.036 86 V CB -0.682 30.816 31.823 -0.541 0.000 0.654 86 V HN 0.385 nan 8.190 nan 0.000 0.451 87 K N -0.392 119.927 120.400 -0.137 0.000 2.097 87 K HA -0.254 4.062 4.320 -0.008 0.000 0.206 87 K C 2.295 178.860 176.600 -0.059 0.000 1.049 87 K CA 1.611 57.856 56.287 -0.069 0.000 0.933 87 K CB -0.185 32.297 32.500 -0.030 0.000 0.717 87 K HN 0.323 nan 8.250 nan 0.000 0.442 88 Q N 1.369 121.141 119.800 -0.046 0.000 2.084 88 Q HA -0.109 4.226 4.340 -0.008 0.000 0.202 88 Q C 1.779 177.671 176.000 -0.179 0.000 0.978 88 Q CA 1.578 57.322 55.803 -0.098 0.000 0.844 88 Q CB -0.006 28.619 28.738 -0.189 0.000 0.898 88 Q HN 0.165 nan 8.270 nan 0.000 0.426 89 R N -0.477 119.902 120.500 -0.203 0.000 2.091 89 R HA -0.128 4.208 4.340 -0.008 0.000 0.238 89 R C 2.386 178.604 176.300 -0.137 0.000 1.136 89 R CA 1.535 57.521 56.100 -0.190 0.000 0.959 89 R CB -0.487 29.689 30.300 -0.206 0.000 0.856 89 R HN 0.306 nan 8.270 nan 0.000 0.437 90 L N 0.784 121.938 121.223 -0.115 0.000 2.017 90 L HA -0.204 4.132 4.340 -0.008 0.000 0.208 90 L C 2.712 179.544 176.870 -0.064 0.000 1.073 90 L CA 1.441 56.234 54.840 -0.078 0.000 0.745 90 L CB -0.458 41.563 42.059 -0.063 0.000 0.894 90 L HN 0.189 nan 8.230 nan 0.000 0.432 91 K N -0.353 120.011 120.400 -0.059 0.000 2.032 91 K HA -0.201 4.115 4.320 -0.008 0.000 0.209 91 K C 1.984 178.548 176.600 -0.060 0.000 1.048 91 K CA 2.063 58.326 56.287 -0.040 0.000 0.927 91 K CB -0.108 32.383 32.500 -0.015 0.000 0.712 91 K HN 0.201 nan 8.250 nan 0.000 0.441 92 T N 1.405 115.897 114.554 -0.103 0.000 2.777 92 T HA -0.107 4.238 4.350 -0.008 0.000 0.266 92 T C 1.200 175.843 174.700 -0.095 0.000 1.040 92 T CA 1.581 63.608 62.100 -0.123 0.000 1.141 92 T CB -0.310 68.445 68.868 -0.187 0.000 0.868 92 T HN 0.328 nan 8.240 nan 0.000 0.444 93 D N 0.954 121.302 120.400 -0.087 0.000 2.117 93 D HA 0.000 4.636 4.640 -0.008 0.000 0.197 93 D C 2.064 178.332 176.300 -0.054 0.000 0.987 93 D CA 0.723 54.681 54.000 -0.069 0.000 0.829 93 D CB -0.385 40.377 40.800 -0.064 0.000 0.961 93 D HN 0.365 nan 8.370 nan 0.000 0.460 94 I N -0.254 120.288 120.570 -0.046 0.000 2.208 94 I HA -0.164 4.001 4.170 -0.008 0.000 0.245 94 I C 1.537 177.635 176.117 -0.031 0.000 1.097 94 I CA 0.825 62.105 61.300 -0.033 0.000 1.363 94 I CB 0.006 37.992 38.000 -0.023 0.000 1.051 94 I HN 0.115 nan 8.210 nan 0.000 0.413 95 M N 0.000 119.579 119.600 -0.036 0.000 2.572 95 M HA 0.000 4.476 4.480 -0.008 0.000 0.227 95 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 95 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 95 M HN 0.000 nan 8.290 nan 0.000 0.411