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 1mkg_1_B DATA FIRST_RESID 14 DATA SEQUENCE VVKFMDVYQR SYcHPIETLV DIFQEYPDEI EYIFKPSCVP LMRAGGCcND DATA SEQUENCE EGLEcVPTEE SNITMQIMRI KPHQGQHIGE MSFLQHNKAE cRPK 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.115 176.094 0.035 0.000 1.182 14 V CA 0.000 62.318 62.300 0.030 0.000 1.235 14 V CB 0.000 31.843 31.823 0.033 0.000 1.184 15 V N 3.042 122.979 119.914 0.039 0.000 2.572 15 V HA 0.334 4.454 4.120 -0.001 0.000 0.291 15 V C 0.439 176.569 176.094 0.060 0.000 1.039 15 V CA -0.603 61.721 62.300 0.040 0.000 1.055 15 V CB 0.882 32.725 31.823 0.033 0.000 0.969 15 V HN 0.796 nan 8.190 nan 0.000 0.482 16 K N 2.829 123.263 120.400 0.057 0.000 2.401 16 K HA 0.174 4.493 4.320 -0.001 0.000 0.278 16 K C 0.468 177.135 176.600 0.112 0.000 1.018 16 K CA -0.269 56.070 56.287 0.087 0.000 0.981 16 K CB -0.013 32.527 32.500 0.065 0.000 0.933 16 K HN 0.567 nan 8.250 nan 0.000 0.477 17 F N 2.822 122.791 119.950 0.031 0.000 2.120 17 F HA -0.291 4.236 4.527 -0.001 0.000 0.300 17 F C 1.853 177.695 175.800 0.071 0.000 1.095 17 F CA 1.856 59.886 58.000 0.050 0.000 1.249 17 F CB -0.081 38.933 39.000 0.022 0.000 0.995 17 F HN 0.661 nan 8.300 nan 0.000 0.480 18 M N -0.127 119.487 119.600 0.023 0.000 2.213 18 M HA -0.212 4.268 4.480 -0.001 0.000 0.263 18 M C 1.596 177.849 176.300 -0.079 0.000 1.062 18 M CA 2.029 57.287 55.300 -0.071 0.000 1.105 18 M CB -0.394 32.217 32.600 0.018 0.000 1.385 18 M HN 0.088 nan 8.290 nan 0.000 0.417 19 D N -0.226 120.148 120.400 -0.044 0.000 2.084 19 D HA -0.131 4.509 4.640 -0.001 0.000 0.196 19 D C 2.063 178.329 176.300 -0.056 0.000 0.985 19 D CA 1.512 55.492 54.000 -0.034 0.000 0.826 19 D CB -0.597 40.197 40.800 -0.010 0.000 0.978 19 D HN 0.258 nan 8.370 nan 0.000 0.456 20 V N 0.929 120.799 119.914 -0.073 0.000 2.250 20 V HA -0.316 3.804 4.120 -0.001 0.000 0.250 20 V C 2.304 178.322 176.094 -0.126 0.000 1.060 20 V CA 1.698 63.949 62.300 -0.081 0.000 1.030 20 V CB -0.823 30.958 31.823 -0.069 0.000 0.643 20 V HN 0.159 nan 8.190 nan 0.000 0.445 21 Y N 0.347 120.406 120.300 -0.403 0.000 2.128 21 Y HA -0.326 4.224 4.550 -0.001 0.000 0.284 21 Y C 2.829 178.625 175.900 -0.174 0.000 1.154 21 Y CA 2.485 60.352 58.100 -0.388 0.000 1.149 21 Y CB -0.211 37.852 38.460 -0.663 0.000 0.976 21 Y HN 0.246 nan 8.280 nan 0.000 0.505 22 Q N -0.530 119.271 119.800 0.002 0.000 2.046 22 Q HA -0.171 4.168 4.340 -0.001 0.000 0.200 22 Q C 2.409 178.382 176.000 -0.045 0.000 0.975 22 Q CA 1.512 57.305 55.803 -0.016 0.000 0.836 22 Q CB -0.075 28.652 28.738 -0.019 0.000 0.896 22 Q HN 0.399 nan 8.270 nan 0.000 0.428 23 R N -0.090 120.377 120.500 -0.055 0.000 2.081 23 R HA -0.094 4.246 4.340 -0.001 0.000 0.235 23 R C 2.329 178.641 176.300 0.020 0.000 1.131 23 R CA 1.568 57.634 56.100 -0.057 0.000 0.960 23 R CB -0.391 29.894 30.300 -0.025 0.000 0.856 23 R HN 0.280 nan 8.270 nan 0.000 0.436 24 S N -0.484 115.221 115.700 0.008 0.000 2.660 24 S HA -0.088 4.381 4.470 -0.001 0.000 0.228 24 S C 0.325 174.950 174.600 0.042 0.000 0.966 24 S CA -0.124 58.090 58.200 0.024 0.000 0.940 24 S CB -0.368 62.808 63.200 -0.040 0.000 0.773 24 S HN 0.289 nan 8.310 nan 0.000 0.535 25 Y N 1.564 121.824 120.300 -0.066 0.000 2.327 25 Y HA 0.343 4.893 4.550 -0.001 0.000 0.336 25 Y C 0.713 176.677 175.900 0.108 0.000 1.035 25 Y CA -1.432 56.630 58.100 -0.064 0.000 1.165 25 Y CB 0.555 38.926 38.460 -0.149 0.000 1.181 25 Y HN 0.292 nan 8.280 nan 0.000 0.494 26 c N 8.661 126.869 118.600 -0.654 0.000 0.986 26 c HA -0.091 4.478 4.570 -0.001 0.000 0.516 26 c C -0.238 173.788 174.090 -0.107 0.000 1.308 26 c CA 1.157 57.217 56.329 -0.448 0.000 1.877 26 c CB -2.785 39.330 42.510 -0.659 0.000 3.376 26 c HN 1.064 nan 8.230 nan 0.000 0.586 27 H N 3.019 122.007 119.070 -0.137 0.000 3.017 27 H HA 0.702 5.257 4.556 -0.001 0.000 0.346 27 H C -3.270 172.044 175.328 -0.023 0.000 1.286 27 H CA -2.200 53.820 56.048 -0.048 0.000 1.120 27 H CB 0.790 30.551 29.762 -0.002 0.000 1.860 27 H HN 0.166 nan 8.280 nan 0.000 0.542 28 P HA 0.119 nan 4.420 nan 0.000 0.276 28 P C -0.902 176.340 177.300 -0.097 0.000 1.243 28 P CA -0.054 63.033 63.100 -0.022 0.000 0.768 28 P CB 0.442 32.177 31.700 0.059 0.000 0.856 29 I N 2.417 122.876 120.570 -0.185 0.000 2.647 29 I HA 0.244 4.413 4.170 -0.001 0.000 0.295 29 I C 0.009 176.065 176.117 -0.102 0.000 1.078 29 I CA -1.675 59.520 61.300 -0.175 0.000 1.048 29 I CB 1.876 39.665 38.000 -0.352 0.000 1.239 29 I HN 0.321 nan 8.210 nan 0.000 0.421 30 E N 4.412 124.576 120.200 -0.061 0.000 2.498 30 E HA 0.108 4.457 4.350 -0.001 0.000 0.252 30 E C -1.082 175.470 176.600 -0.080 0.000 1.025 30 E CA 0.559 56.921 56.400 -0.064 0.000 0.938 30 E CB 0.384 30.059 29.700 -0.042 0.000 0.947 30 E HN 0.552 nan 8.360 nan 0.000 0.478 31 T N 5.580 120.074 114.554 -0.100 0.000 2.848 31 T HA 0.328 4.677 4.350 -0.001 0.000 0.285 31 T C -0.321 174.309 174.700 -0.117 0.000 0.995 31 T CA -0.694 61.344 62.100 -0.104 0.000 0.970 31 T CB 0.673 69.472 68.868 -0.116 0.000 0.976 31 T HN 0.402 nan 8.240 nan 0.000 0.441 32 L N 3.411 124.572 121.223 -0.103 0.000 2.283 32 L HA 0.476 4.815 4.340 -0.001 0.000 0.287 32 L C -0.377 176.419 176.870 -0.123 0.000 1.073 32 L CA -0.715 54.055 54.840 -0.116 0.000 0.822 32 L CB 0.489 42.495 42.059 -0.088 0.000 1.186 32 L HN 0.327 nan 8.230 nan 0.000 0.436 33 V N 1.764 121.576 119.914 -0.170 0.000 2.435 33 V HA 0.162 4.281 4.120 -0.001 0.000 0.290 33 V C -0.063 175.922 176.094 -0.181 0.000 1.030 33 V CA -0.819 61.384 62.300 -0.161 0.000 0.881 33 V CB 1.937 33.651 31.823 -0.182 0.000 0.983 33 V HN 0.667 nan 8.190 nan 0.000 0.445 34 D N 3.360 123.694 120.400 -0.110 0.000 2.383 34 D HA 0.135 4.774 4.640 -0.001 0.000 0.252 34 D C 1.079 177.289 176.300 -0.150 0.000 1.166 34 D CA 0.149 54.089 54.000 -0.100 0.000 0.879 34 D CB 0.818 41.622 40.800 0.006 0.000 1.164 34 D HN 0.452 nan 8.370 nan 0.000 0.462 35 I N 2.996 123.381 120.570 -0.309 0.000 2.248 35 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 35 I C 1.701 177.610 176.117 -0.348 0.000 1.107 35 I CA 1.008 62.072 61.300 -0.392 0.000 1.373 35 I CB -0.262 37.264 38.000 -0.789 0.000 1.055 35 I HN 0.505 nan 8.210 nan 0.000 0.418 36 F N 0.430 120.358 119.950 -0.038 0.000 2.269 36 F HA -0.271 4.256 4.527 -0.001 0.000 0.301 36 F C 2.715 178.544 175.800 0.047 0.000 1.082 36 F CA 1.292 59.315 58.000 0.038 0.000 1.360 36 F CB -0.367 38.679 39.000 0.077 0.000 1.041 36 F HN 0.169 nan 8.300 nan 0.000 0.512 37 Q N 0.501 120.391 119.800 0.149 0.000 2.124 37 Q HA -0.195 4.145 4.340 -0.001 0.000 0.202 37 Q C 1.717 177.754 176.000 0.061 0.000 0.977 37 Q CA 1.491 57.350 55.803 0.093 0.000 0.850 37 Q CB 0.082 28.846 28.738 0.044 0.000 0.901 37 Q HN 0.314 nan 8.270 nan 0.000 0.429 38 E N -0.693 119.556 120.200 0.082 0.000 2.250 38 E HA -0.045 4.305 4.350 -0.001 0.000 0.192 38 E C -0.104 176.362 176.600 -0.223 0.000 0.986 38 E CA 0.600 57.010 56.400 0.015 0.000 0.849 38 E CB 0.365 30.218 29.700 0.255 0.000 0.797 38 E HN 0.383 nan 8.360 nan 0.000 0.482 39 Y N 1.010 121.302 120.300 -0.014 0.000 2.495 39 Y HA 0.206 4.756 4.550 -0.001 0.000 0.362 39 Y C -1.635 174.353 175.900 0.147 0.000 0.956 39 Y CA -2.090 56.012 58.100 0.004 0.000 1.127 39 Y CB 1.136 39.533 38.460 -0.103 0.000 1.173 39 Y HN -0.026 nan 8.280 nan 0.000 0.639 40 P HA -0.174 nan 4.420 nan 0.000 0.221 40 P C 0.599 178.027 177.300 0.214 0.000 1.145 40 P CA 1.516 64.746 63.100 0.216 0.000 0.795 40 P CB 0.601 32.368 31.700 0.110 0.000 0.775 41 D N 0.285 120.802 120.400 0.194 0.000 2.348 41 D HA -0.063 4.577 4.640 -0.001 0.000 0.216 41 D C 0.974 177.440 176.300 0.277 0.000 0.970 41 D CA 0.796 54.907 54.000 0.185 0.000 0.889 41 D CB -0.027 40.859 40.800 0.143 0.000 0.912 41 D HN 0.433 nan 8.370 nan 0.000 0.524 42 E N 0.443 120.888 120.200 0.410 0.000 2.499 42 E HA 0.097 4.446 4.350 -0.001 0.000 0.207 42 E C 1.742 178.786 176.600 0.739 0.000 1.034 42 E CA -0.178 56.561 56.400 0.564 0.000 1.098 42 E CB 0.240 30.294 29.700 0.590 0.000 1.148 42 E HN 0.387 nan 8.360 nan 0.000 0.447 43 I N -1.980 118.842 120.570 0.421 0.000 2.454 43 I HA -0.192 3.977 4.170 -0.001 0.000 0.254 43 I C 1.664 177.809 176.117 0.047 0.000 1.156 43 I CA 1.242 62.581 61.300 0.065 0.000 1.433 43 I CB -0.199 37.736 38.000 -0.109 0.000 1.082 43 I HN -0.014 nan 8.210 nan 0.000 0.432 44 E N -0.041 120.246 120.200 0.147 0.000 2.482 44 E HA 0.012 4.362 4.350 -0.001 0.000 0.196 44 E C -0.153 176.368 176.600 -0.131 0.000 1.047 44 E CA 0.183 56.569 56.400 -0.023 0.000 0.869 44 E CB 0.108 29.759 29.700 -0.081 0.000 0.836 44 E HN 0.491 nan 8.360 nan 0.000 0.520 45 Y N -0.031 120.335 120.300 0.110 0.000 2.392 45 Y HA 0.353 4.902 4.550 -0.001 0.000 0.323 45 Y C 0.461 176.391 175.900 0.050 0.000 1.291 45 Y CA -0.510 57.574 58.100 -0.026 0.000 1.345 45 Y CB 0.872 39.188 38.460 -0.240 0.000 1.320 45 Y HN -0.184 nan 8.280 nan 0.000 0.518 46 I N 2.080 122.635 120.570 -0.024 0.000 2.418 46 I HA 0.263 4.433 4.170 -0.001 0.000 0.287 46 I C -1.361 174.648 176.117 -0.179 0.000 1.008 46 I CA -0.543 60.800 61.300 0.070 0.000 1.104 46 I CB 1.085 39.103 38.000 0.030 0.000 1.264 46 I HN 0.328 nan 8.210 nan 0.000 0.438 47 F N 4.903 124.893 119.950 0.065 0.000 2.422 47 F HA 0.509 5.035 4.527 -0.001 0.000 0.333 47 F C 0.153 175.923 175.800 -0.050 0.000 1.095 47 F CA -0.734 57.232 58.000 -0.057 0.000 1.038 47 F CB 1.452 40.335 39.000 -0.194 0.000 1.156 47 F HN 0.223 nan 8.300 nan 0.000 0.483 48 K N 4.669 125.131 120.400 0.104 0.000 2.535 48 K HA 0.407 4.727 4.320 -0.001 0.000 0.253 48 K C -2.709 173.910 176.600 0.032 0.000 0.953 48 K CA -2.115 54.199 56.287 0.045 0.000 0.863 48 K CB 1.413 33.917 32.500 0.006 0.000 1.111 48 K HN 0.160 nan 8.250 nan 0.000 0.431 49 P HA 0.078 nan 4.420 nan 0.000 0.276 49 P C -0.116 177.188 177.300 0.006 0.000 1.261 49 P CA -0.422 62.679 63.100 0.002 0.000 0.800 49 P CB 1.350 33.032 31.700 -0.030 0.000 1.066 50 S N -1.253 114.446 115.700 -0.002 0.000 2.593 50 S HA 0.139 4.609 4.470 -0.001 0.000 0.217 50 S C 0.797 175.312 174.600 -0.142 0.000 0.966 50 S CA -0.306 57.872 58.200 -0.037 0.000 0.914 50 S CB -1.437 61.794 63.200 0.053 0.000 0.776 50 S HN 0.690 nan 8.310 nan 0.000 0.523 51 C N 0.160 119.375 119.300 -0.142 0.000 2.888 51 C HA 0.918 5.378 4.460 -0.001 0.000 0.308 51 C C -0.582 174.260 174.990 -0.246 0.000 1.213 51 C CA -0.896 58.005 59.018 -0.195 0.000 1.461 51 C CB 1.112 28.776 27.740 -0.125 0.000 1.934 51 C HN 0.485 nan 8.230 nan 0.000 0.474 52 V N -0.898 118.793 119.914 -0.371 0.000 2.680 52 V HA 0.874 4.993 4.120 -0.001 0.000 0.309 52 V C -2.687 173.211 176.094 -0.327 0.000 1.052 52 V CA -2.052 59.995 62.300 -0.422 0.000 0.908 52 V CB 1.801 33.123 31.823 -0.836 0.000 1.001 52 V HN 0.903 nan 8.190 nan 0.000 0.431 53 P HA 0.448 nan 4.420 nan 0.000 0.280 53 P C -1.041 176.157 177.300 -0.170 0.000 1.300 53 P CA -0.003 62.998 63.100 -0.166 0.000 0.785 53 P CB 0.860 32.491 31.700 -0.114 0.000 0.874 54 L N 3.926 125.045 121.223 -0.173 0.000 2.362 54 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 54 L C 0.729 177.517 176.870 -0.137 0.000 1.002 54 L CA -1.187 53.559 54.840 -0.157 0.000 0.818 54 L CB 2.065 44.007 42.059 -0.194 0.000 1.298 54 L HN 0.168 nan 8.230 nan 0.000 0.420 55 M N 3.656 123.191 119.600 -0.108 0.000 2.194 55 M HA 0.284 4.763 4.480 -0.001 0.000 0.347 55 M C -0.415 175.799 176.300 -0.144 0.000 1.439 55 M CA 0.251 55.499 55.300 -0.086 0.000 1.131 55 M CB 0.079 32.661 32.600 -0.030 0.000 1.733 55 M HN 0.422 nan 8.290 nan 0.000 0.467 56 R N 1.617 122.034 120.500 -0.139 0.000 2.795 56 R HA 0.649 4.988 4.340 -0.001 0.000 0.275 56 R C -0.735 175.592 176.300 0.045 0.000 0.981 56 R CA -0.864 55.145 56.100 -0.152 0.000 0.917 56 R CB 1.665 31.818 30.300 -0.244 0.000 1.202 56 R HN 0.731 nan 8.270 nan 0.000 0.469 57 A N 1.096 124.113 122.820 0.329 0.000 2.548 57 A HA 0.477 4.797 4.320 -0.001 0.000 0.247 57 A C 0.462 178.020 177.584 -0.042 0.000 1.067 57 A CA 0.914 53.000 52.037 0.082 0.000 0.757 57 A CB -0.122 18.895 19.000 0.027 0.000 0.996 57 A HN 0.741 nan 8.150 nan 0.000 0.504 58 G N 0.225 108.931 108.800 -0.156 0.000 2.866 58 G HA2 0.859 4.819 3.960 -0.001 0.000 0.289 58 G HA3 0.859 4.819 3.960 -0.001 0.000 0.289 58 G C 0.023 174.801 174.900 -0.204 0.000 1.396 58 G CA -0.010 44.982 45.100 -0.179 0.000 0.848 58 G HN 2.366 nan 8.290 nan 0.000 0.515 59 G N -2.213 106.495 108.800 -0.154 0.000 2.710 59 G HA2 0.343 4.303 3.960 -0.001 0.000 0.668 59 G HA3 0.343 4.303 3.960 -0.001 0.000 0.668 59 G C 0.138 174.954 174.900 -0.139 0.000 1.320 59 G CA 0.079 45.106 45.100 -0.122 0.000 0.860 59 G HN 2.213 nan 8.290 nan 0.000 0.538 60 C N -1.577 117.638 119.300 -0.141 0.000 2.595 60 C HA 0.928 5.388 4.460 -0.001 0.000 0.338 60 C C 0.920 175.793 174.990 -0.193 0.000 1.219 60 C CA -0.626 58.312 59.018 -0.134 0.000 1.811 60 C CB 0.953 28.648 27.740 -0.074 0.000 2.313 60 C HN 1.197 nan 8.230 nan 0.000 0.499 61 c N 1.821 120.349 118.600 -0.120 0.000 2.470 61 c HA 0.611 5.181 4.570 -0.001 0.000 0.341 61 c C -0.001 174.105 174.090 0.027 0.000 1.190 61 c CA -0.319 55.978 56.329 -0.053 0.000 1.904 61 c CB 0.920 43.405 42.510 -0.041 0.000 2.354 61 c HN 0.928 nan 8.230 nan 0.000 0.509 62 N N 1.720 120.481 118.700 0.103 0.000 2.813 62 N HA 0.219 4.959 4.740 -0.001 0.000 0.282 62 N C -0.677 174.901 175.510 0.112 0.000 1.748 62 N CA 0.063 53.171 53.050 0.097 0.000 0.860 62 N CB 0.657 39.208 38.487 0.106 0.000 1.204 62 N HN 0.709 nan 8.380 nan 0.000 0.490 63 D N 0.289 120.737 120.400 0.080 0.000 2.619 63 D HA -0.001 4.639 4.640 -0.001 0.000 0.300 63 D C 0.582 176.909 176.300 0.046 0.000 1.502 63 D CA 0.011 54.052 54.000 0.069 0.000 0.865 63 D CB 0.793 41.639 40.800 0.076 0.000 1.343 63 D HN 0.014 nan 8.370 nan 0.000 0.447 64 E N -0.382 119.840 120.200 0.037 0.000 4.538 64 E HA -0.279 4.071 4.350 -0.001 0.000 0.191 64 E C 1.460 178.070 176.600 0.016 0.000 1.340 64 E CA 2.048 58.462 56.400 0.025 0.000 2.244 64 E CB -1.644 28.072 29.700 0.026 0.000 1.902 64 E HN 0.440 nan 8.360 nan 0.000 0.316 65 G N 1.038 109.850 108.800 0.019 0.000 2.625 65 G HA2 0.172 4.132 3.960 -0.001 0.000 0.214 65 G HA3 0.172 4.132 3.960 -0.001 0.000 0.214 65 G C 1.037 175.942 174.900 0.009 0.000 1.132 65 G CA 0.612 45.720 45.100 0.013 0.000 0.782 65 G HN 0.139 nan 8.290 nan 0.000 0.538 66 L N -0.461 120.769 121.223 0.011 0.000 2.376 66 L HA 0.672 5.012 4.340 -0.001 0.000 0.267 66 L C -0.070 176.791 176.870 -0.014 0.000 1.035 66 L CA -0.982 53.860 54.840 0.003 0.000 0.800 66 L CB 1.659 43.728 42.059 0.016 0.000 1.290 66 L HN 0.333 nan 8.230 nan 0.000 0.462 67 E N -0.484 119.698 120.200 -0.030 0.000 2.381 67 E HA 0.179 4.529 4.350 -0.001 0.000 0.286 67 E C -1.649 174.909 176.600 -0.071 0.000 0.960 67 E CA -0.866 55.505 56.400 -0.049 0.000 0.793 67 E CB 1.410 31.088 29.700 -0.037 0.000 1.225 67 E HN 0.483 nan 8.360 nan 0.000 0.420 68 c N 3.158 121.698 118.600 -0.100 0.000 2.651 68 c HA 0.462 5.032 4.570 -0.001 0.000 0.410 68 c C -0.090 173.941 174.090 -0.099 0.000 1.372 68 c CA 0.292 56.545 56.329 -0.126 0.000 1.707 68 c CB -1.107 41.308 42.510 -0.159 0.000 2.501 68 c HN 0.469 nan 8.230 nan 0.000 0.598 69 V N 9.001 128.852 119.914 -0.104 0.000 2.971 69 V HA 0.531 4.650 4.120 -0.001 0.000 0.309 69 V C -2.098 173.896 176.094 -0.167 0.000 1.130 69 V CA -1.212 61.016 62.300 -0.119 0.000 0.964 69 V CB 2.370 34.138 31.823 -0.091 0.000 1.029 69 V HN 0.738 nan 8.190 nan 0.000 0.427 70 P HA 0.174 nan 4.420 nan 0.000 0.271 70 P C 0.194 177.362 177.300 -0.220 0.000 1.216 70 P CA 0.182 63.045 63.100 -0.395 0.000 0.776 70 P CB 0.984 32.091 31.700 -0.988 0.000 0.881 71 T N -2.134 112.334 114.554 -0.143 0.000 3.058 71 T HA 0.217 4.566 4.350 -0.001 0.000 0.278 71 T C 0.161 174.829 174.700 -0.052 0.000 0.974 71 T CA -0.150 61.902 62.100 -0.080 0.000 0.893 71 T CB 0.194 69.033 68.868 -0.048 0.000 1.138 71 T HN 0.501 nan 8.240 nan 0.000 0.529 72 E N 0.899 121.069 120.200 -0.051 0.000 2.378 72 E HA 0.265 4.615 4.350 -0.001 0.000 0.282 72 E C -1.457 175.149 176.600 0.011 0.000 0.910 72 E CA -0.264 56.129 56.400 -0.013 0.000 0.816 72 E CB 1.417 31.118 29.700 0.002 0.000 1.359 72 E HN 0.448 nan 8.360 nan 0.000 0.397 73 E N 1.235 121.448 120.200 0.021 0.000 2.232 73 E HA 0.655 5.004 4.350 -0.001 0.000 0.264 73 E C -0.740 175.892 176.600 0.053 0.000 0.973 73 E CA -0.822 55.618 56.400 0.066 0.000 0.849 73 E CB 2.015 31.760 29.700 0.075 0.000 1.198 73 E HN 0.461 nan 8.360 nan 0.000 0.407 74 S N 1.048 116.786 115.700 0.064 0.000 2.595 74 S HA 0.410 4.879 4.470 -0.001 0.000 0.270 74 S C -1.368 173.262 174.600 0.050 0.000 1.145 74 S CA -1.099 57.129 58.200 0.045 0.000 0.825 74 S CB 1.046 64.268 63.200 0.038 0.000 1.107 74 S HN 0.394 nan 8.310 nan 0.000 0.461 75 N N 0.117 118.841 118.700 0.040 0.000 2.472 75 N HA 0.752 5.491 4.740 -0.001 0.000 0.289 75 N C -1.102 174.440 175.510 0.053 0.000 1.156 75 N CA -0.607 52.472 53.050 0.048 0.000 0.940 75 N CB 1.514 40.019 38.487 0.030 0.000 1.200 75 N HN 0.763 nan 8.380 nan 0.000 0.511 76 I N -0.296 120.323 120.570 0.081 0.000 2.730 76 I HA 0.451 4.620 4.170 -0.001 0.000 0.298 76 I C -0.967 175.216 176.117 0.109 0.000 1.089 76 I CA -0.460 60.889 61.300 0.082 0.000 1.041 76 I CB 1.764 39.812 38.000 0.080 0.000 1.235 76 I HN 0.371 nan 8.210 nan 0.000 0.423 77 T N 7.671 122.273 114.554 0.080 0.000 2.797 77 T HA 0.617 4.966 4.350 -0.001 0.000 0.279 77 T C -0.469 174.285 174.700 0.089 0.000 0.991 77 T CA -0.513 61.631 62.100 0.074 0.000 0.979 77 T CB 1.247 70.135 68.868 0.033 0.000 0.943 77 T HN 0.428 nan 8.240 nan 0.000 0.444 78 M N 2.145 121.818 119.600 0.123 0.000 2.572 78 M HA 0.400 4.879 4.480 -0.001 0.000 0.299 78 M C -0.534 175.814 176.300 0.079 0.000 1.205 78 M CA -0.933 54.432 55.300 0.108 0.000 0.876 78 M CB 2.552 35.242 32.600 0.151 0.000 1.728 78 M HN 0.388 nan 8.290 nan 0.000 0.458 79 Q N 2.507 122.336 119.800 0.049 0.000 2.314 79 Q HA 0.585 4.925 4.340 -0.001 0.000 0.257 79 Q C -1.152 174.868 176.000 0.033 0.000 0.975 79 Q CA 0.161 55.983 55.803 0.033 0.000 0.933 79 Q CB 1.213 29.963 28.738 0.020 0.000 1.195 79 Q HN 0.538 nan 8.270 nan 0.000 0.426 80 I N 2.435 123.023 120.570 0.030 0.000 2.608 80 I HA 0.338 4.507 4.170 -0.001 0.000 0.295 80 I C -0.437 175.665 176.117 -0.024 0.000 1.049 80 I CA -0.979 60.344 61.300 0.038 0.000 1.063 80 I CB 2.106 40.172 38.000 0.110 0.000 1.248 80 I HN 0.522 nan 8.210 nan 0.000 0.424 81 M N 6.473 126.054 119.600 -0.032 0.000 2.162 81 M HA 0.329 4.809 4.480 -0.001 0.000 0.356 81 M C -0.628 175.568 176.300 -0.174 0.000 1.303 81 M CA 0.035 55.266 55.300 -0.115 0.000 1.116 81 M CB 0.510 33.066 32.600 -0.073 0.000 1.632 81 M HN 0.499 nan 8.290 nan 0.000 0.469 82 R N 6.148 126.421 120.500 -0.378 0.000 2.494 82 R HA 0.650 4.990 4.340 -0.001 0.000 0.305 82 R C -1.928 174.190 176.300 -0.303 0.000 0.959 82 R CA -0.473 55.350 56.100 -0.462 0.000 0.864 82 R CB 1.151 31.122 30.300 -0.550 0.000 1.159 82 R HN 0.856 nan 8.270 nan 0.000 0.446 83 I N 3.272 123.720 120.570 -0.203 0.000 2.498 83 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 83 I C -0.601 175.487 176.117 -0.048 0.000 1.032 83 I CA -0.963 60.286 61.300 -0.083 0.000 1.073 83 I CB 2.178 40.119 38.000 -0.099 0.000 1.251 83 I HN 0.269 nan 8.210 nan 0.000 0.426 84 K N 8.049 128.418 120.400 -0.052 0.000 2.339 84 K HA 0.511 4.830 4.320 -0.001 0.000 0.264 84 K C -2.662 173.848 176.600 -0.150 0.000 0.986 84 K CA -2.099 54.045 56.287 -0.238 0.000 0.866 84 K CB 1.222 33.592 32.500 -0.217 0.000 1.103 84 K HN 0.068 nan 8.250 nan 0.000 0.441 85 P HA -0.014 nan 4.420 nan 0.000 0.260 85 P C -0.974 176.307 177.300 -0.033 0.000 1.172 85 P CA 0.673 63.672 63.100 -0.168 0.000 0.760 85 P CB 0.179 31.826 31.700 -0.088 0.000 0.773 86 H N 0.660 119.700 119.070 -0.050 0.000 3.366 86 H HA -0.211 4.344 4.556 -0.001 0.000 0.233 86 H C 0.691 176.001 175.328 -0.030 0.000 1.102 86 H CA 1.589 57.616 56.048 -0.036 0.000 1.184 86 H CB -1.947 27.794 29.762 -0.036 0.000 1.216 86 H HN 0.600 nan 8.280 nan 0.000 0.317 87 Q N -1.120 118.710 119.800 0.049 0.000 2.313 87 Q HA 0.420 4.760 4.340 -0.001 0.000 0.263 87 Q C 1.059 177.081 176.000 0.037 0.000 0.820 87 Q CA 0.478 56.305 55.803 0.040 0.000 0.974 87 Q CB 2.370 31.125 28.738 0.029 0.000 1.156 87 Q HN 0.423 nan 8.270 nan 0.000 0.517 88 G N 0.745 109.562 108.800 0.029 0.000 2.338 88 G HA2 0.334 4.293 3.960 -0.001 0.000 0.295 88 G HA3 0.334 4.293 3.960 -0.001 0.000 0.295 88 G C -2.229 172.706 174.900 0.060 0.000 1.461 88 G CA -0.557 44.576 45.100 0.056 0.000 0.817 88 G HN -0.048 nan 8.290 nan 0.000 0.556 89 Q N -0.425 119.421 119.800 0.078 0.000 2.391 89 Q HA 0.614 4.953 4.340 -0.001 0.000 0.279 89 Q C -1.669 174.391 176.000 0.100 0.000 1.028 89 Q CA -0.953 54.874 55.803 0.039 0.000 0.836 89 Q CB 2.141 30.871 28.738 -0.013 0.000 1.414 89 Q HN 1.148 nan 8.270 nan 0.000 0.397 90 H N 1.976 121.037 119.070 -0.015 0.000 3.068 90 H HA 0.425 4.981 4.556 -0.001 0.000 0.342 90 H C -1.708 173.610 175.328 -0.018 0.000 1.284 90 H CA -0.758 55.281 56.048 -0.015 0.000 1.181 90 H CB 0.760 30.513 29.762 -0.014 0.000 1.898 90 H HN 0.628 nan 8.280 nan 0.000 0.540 91 I N 2.117 122.664 120.570 -0.039 0.000 2.330 91 I HA 0.539 4.709 4.170 -0.001 0.000 0.289 91 I C 0.536 176.688 176.117 0.059 0.000 1.001 91 I CA -0.103 61.157 61.300 -0.067 0.000 1.193 91 I CB 1.461 39.449 38.000 -0.020 0.000 1.345 91 I HN 0.774 nan 8.210 nan 0.000 0.461 92 G N 4.899 113.724 108.800 0.041 0.000 2.798 92 G HA2 0.526 4.486 3.960 -0.001 0.000 0.286 92 G HA3 0.526 4.486 3.960 -0.001 0.000 0.286 92 G C -1.282 173.645 174.900 0.045 0.000 1.389 92 G CA -0.589 44.584 45.100 0.121 0.000 0.894 92 G HN 0.512 nan 8.290 nan 0.000 0.488 93 E N -0.032 120.187 120.200 0.032 0.000 2.301 93 E HA 0.473 4.822 4.350 -0.001 0.000 0.275 93 E C -0.575 175.992 176.600 -0.055 0.000 1.030 93 E CA 0.010 56.410 56.400 0.000 0.000 0.852 93 E CB 1.746 31.447 29.700 0.002 0.000 1.060 93 E HN 0.246 nan 8.360 nan 0.000 0.401 94 M N 1.182 120.723 119.600 -0.098 0.000 2.457 94 M HA 0.274 4.754 4.480 -0.001 0.000 0.300 94 M C -0.676 175.441 176.300 -0.305 0.000 1.141 94 M CA -0.677 54.441 55.300 -0.303 0.000 0.901 94 M CB 2.558 34.833 32.600 -0.541 0.000 1.687 94 M HN 0.297 nan 8.290 nan 0.000 0.449 95 S N 1.675 117.178 115.700 -0.328 0.000 2.480 95 S HA 0.734 5.204 4.470 -0.001 0.000 0.286 95 S C -1.222 173.166 174.600 -0.353 0.000 1.180 95 S CA -0.392 57.692 58.200 -0.192 0.000 1.075 95 S CB 0.481 63.638 63.200 -0.072 0.000 0.996 95 S HN 0.372 nan 8.310 nan 0.000 0.487 96 F N 1.548 121.529 119.950 0.052 0.000 2.577 96 F HA 0.520 5.047 4.527 -0.001 0.000 0.318 96 F C -0.260 175.534 175.800 -0.009 0.000 1.065 96 F CA -1.080 56.938 58.000 0.031 0.000 0.929 96 F CB 1.137 40.136 39.000 -0.002 0.000 1.237 96 F HN 0.310 nan 8.300 nan 0.000 0.468 97 L N 2.858 124.187 121.223 0.176 0.000 2.319 97 L HA 0.376 4.715 4.340 -0.001 0.000 0.280 97 L C -0.578 176.294 176.870 0.002 0.000 1.099 97 L CA 0.342 55.224 54.840 0.070 0.000 0.828 97 L CB 0.403 42.488 42.059 0.042 0.000 1.150 97 L HN 0.575 nan 8.230 nan 0.000 0.442 98 Q N 3.411 123.223 119.800 0.021 0.000 2.399 98 Q HA 0.398 4.738 4.340 -0.001 0.000 0.276 98 Q C -1.307 174.758 176.000 0.110 0.000 1.098 98 Q CA -0.768 55.019 55.803 -0.026 0.000 0.827 98 Q CB 2.047 30.791 28.738 0.011 0.000 1.386 98 Q HN 0.666 nan 8.270 nan 0.000 0.443 99 H N 1.307 120.373 119.070 -0.006 0.000 2.638 99 H HA 0.189 4.744 4.556 -0.001 0.000 0.303 99 H C -0.124 175.201 175.328 -0.005 0.000 1.034 99 H CA -0.500 55.541 56.048 -0.011 0.000 1.225 99 H CB 0.892 30.639 29.762 -0.026 0.000 1.394 99 H HN 0.601 nan 8.280 nan 0.000 0.477 100 N N 1.931 120.700 118.700 0.115 0.000 2.416 100 N HA -0.039 4.700 4.740 -0.001 0.000 0.177 100 N C -0.001 175.543 175.510 0.056 0.000 1.036 100 N CA 0.716 53.807 53.050 0.068 0.000 0.901 100 N CB 0.643 39.159 38.487 0.048 0.000 0.976 100 N HN 0.418 nan 8.380 nan 0.000 0.444 101 K N -0.044 120.382 120.400 0.043 0.000 2.525 101 K HA 0.699 5.019 4.320 -0.001 0.000 0.254 101 K C -1.929 174.666 176.600 -0.008 0.000 0.934 101 K CA -0.695 55.606 56.287 0.024 0.000 0.802 101 K CB 1.810 34.319 32.500 0.014 0.000 1.295 101 K HN -0.011 nan 8.250 nan 0.000 0.433 102 A N 3.153 125.974 122.820 0.002 0.000 2.435 102 A HA 0.719 5.038 4.320 -0.001 0.000 0.304 102 A C -1.575 175.994 177.584 -0.027 0.000 1.064 102 A CA -0.612 51.403 52.037 -0.037 0.000 0.727 102 A CB 1.321 20.298 19.000 -0.038 0.000 1.284 102 A HN 0.836 nan 8.150 nan 0.000 0.415 103 E N 0.126 120.293 120.200 -0.055 0.000 2.388 103 E HA 0.433 4.783 4.350 -0.001 0.000 0.280 103 E C -1.273 175.289 176.600 -0.063 0.000 1.019 103 E CA -0.841 55.536 56.400 -0.038 0.000 0.806 103 E CB 0.855 30.564 29.700 0.015 0.000 1.246 103 E HN 0.517 nan 8.360 nan 0.000 0.443 104 c N 1.635 120.202 118.600 -0.054 0.000 2.632 104 c HA 0.474 5.044 4.570 -0.001 0.000 0.415 104 c C 0.252 174.338 174.090 -0.007 0.000 1.332 104 c CA -0.073 56.229 56.329 -0.045 0.000 1.874 104 c CB -0.988 41.515 42.510 -0.010 0.000 2.596 104 c HN 0.506 nan 8.230 nan 0.000 0.590 105 R N 3.099 123.588 120.500 -0.018 0.000 2.739 105 R HA 0.448 4.788 4.340 -0.001 0.000 0.271 105 R C -2.889 173.406 176.300 -0.008 0.000 1.010 105 R CA -1.503 54.592 56.100 -0.008 0.000 0.897 105 R CB 1.812 32.102 30.300 -0.017 0.000 1.236 105 R HN 0.417 nan 8.270 nan 0.000 0.466 106 P HA -0.035 nan 4.420 nan 0.000 0.264 106 P C -0.728 176.568 177.300 -0.007 0.000 1.193 106 P CA 0.330 63.430 63.100 -0.001 0.000 0.763 106 P CB 0.682 32.383 31.700 0.002 0.000 0.810 107 K N 0.000 120.396 120.400 -0.006 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 107 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543