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 2g43_1_B DATA FIRST_RESID 12 DATA SEQUENCE VRQVSKHAFS LKQLDNPARI PPCGWKCSKC DMRENLWLNL TDGSILCGRR DATA SEQUENCE YFDGSGGNNH AVEHYRETGY PLAVKLGTIT PDGADVYSYD EDDMVLDPSL DATA SEQUENCE AEHLSHFGID MLK 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.104 176.094 0.017 0.000 1.182 12 V CA 0.000 62.310 62.300 0.016 0.000 1.235 12 V CB 0.000 31.832 31.823 0.015 0.000 1.184 13 R N 3.593 124.106 120.500 0.022 0.000 3.506 13 R HA -0.121 4.220 4.340 0.000 0.000 0.162 13 R C -0.458 175.851 176.300 0.015 0.000 0.702 13 R CA 0.488 56.601 56.100 0.023 0.000 0.882 13 R CB -0.101 30.218 30.300 0.031 0.000 1.058 13 R HN 0.511 nan 8.270 nan 0.000 0.311 14 Q N 1.378 121.184 119.800 0.009 0.000 2.241 14 Q HA 0.361 4.701 4.340 0.000 0.000 0.262 14 Q C -0.133 175.868 176.000 0.002 0.000 1.014 14 Q CA -0.974 54.831 55.803 0.002 0.000 0.885 14 Q CB 1.789 30.524 28.738 -0.005 0.000 1.311 14 Q HN 0.345 nan 8.270 nan 0.000 0.461 15 V N 1.449 121.362 119.914 -0.000 0.000 2.572 15 V HA 0.034 4.154 4.120 0.000 0.000 0.291 15 V C 0.759 176.849 176.094 -0.007 0.000 1.039 15 V CA 0.131 62.433 62.300 0.003 0.000 1.055 15 V CB 1.192 33.016 31.823 0.002 0.000 0.969 15 V HN 0.769 nan 8.190 nan 0.000 0.482 16 S N 3.928 119.631 115.700 0.005 0.000 2.572 16 S HA 0.105 4.576 4.470 0.000 0.000 0.279 16 S C 1.294 175.866 174.600 -0.046 0.000 1.341 16 S CA -0.320 57.876 58.200 -0.008 0.000 1.043 16 S CB 0.503 63.730 63.200 0.046 0.000 0.887 16 S HN 0.864 nan 8.310 nan 0.000 0.516 17 K N 2.629 122.938 120.400 -0.151 0.000 2.439 17 K HA -0.053 4.267 4.320 0.000 0.000 0.197 17 K C 0.654 177.077 176.600 -0.295 0.000 1.041 17 K CA 1.429 57.571 56.287 -0.242 0.000 0.970 17 K CB -0.329 31.972 32.500 -0.332 0.000 0.773 17 K HN 0.777 nan 8.250 nan 0.000 0.479 18 H N -0.220 118.857 119.070 0.012 0.000 2.705 18 H HA 0.327 4.883 4.556 0.000 0.000 0.269 18 H C 1.945 177.299 175.328 0.044 0.000 0.998 18 H CA 0.259 56.320 56.048 0.022 0.000 1.193 18 H CB 0.609 30.380 29.762 0.015 0.000 1.485 18 H HN 0.320 nan 8.280 nan 0.000 0.521 19 A N 0.915 123.818 122.820 0.139 0.000 1.971 19 A HA -0.279 4.041 4.320 0.000 0.000 0.222 19 A C 2.363 180.055 177.584 0.180 0.000 1.182 19 A CA 2.467 54.600 52.037 0.160 0.000 0.649 19 A CB -1.425 17.630 19.000 0.091 0.000 0.818 19 A HN 0.493 nan 8.150 nan 0.000 0.458 20 F N -1.833 118.183 119.950 0.109 0.000 2.437 20 F HA 0.542 5.069 4.527 0.000 0.000 0.288 20 F C 2.425 178.281 175.800 0.094 0.000 1.085 20 F CA 1.166 59.221 58.000 0.090 0.000 1.430 20 F CB -0.871 38.154 39.000 0.043 0.000 1.120 20 F HN 0.526 nan 8.300 nan 0.000 0.556 21 S N 0.183 115.935 115.700 0.087 0.000 2.677 21 S HA 0.520 4.990 4.470 0.000 0.000 0.246 21 S C 0.233 174.880 174.600 0.079 0.000 1.005 21 S CA -0.242 58.004 58.200 0.077 0.000 1.062 21 S CB -0.895 62.348 63.200 0.071 0.000 0.778 21 S HN 0.442 nan 8.310 nan 0.000 0.461 22 L N 2.148 123.410 121.223 0.065 0.000 2.315 22 L HA 0.544 4.884 4.340 0.000 0.000 0.283 22 L C 0.224 177.041 176.870 -0.088 0.000 1.089 22 L CA -0.169 54.649 54.840 -0.036 0.000 0.833 22 L CB 0.485 42.424 42.059 -0.200 0.000 1.170 22 L HN 0.214 nan 8.230 nan 0.000 0.442 23 K N 4.963 125.306 120.400 -0.094 0.000 2.211 23 K HA 0.544 4.864 4.320 0.000 0.000 0.275 23 K C -0.442 176.036 176.600 -0.204 0.000 1.024 23 K CA -0.487 55.730 56.287 -0.116 0.000 0.887 23 K CB 0.549 33.010 32.500 -0.066 0.000 1.084 23 K HN 0.765 nan 8.250 nan 0.000 0.463 24 Q N 1.596 121.240 119.800 -0.261 0.000 2.282 24 Q HA 0.477 4.817 4.340 0.000 0.000 0.260 24 Q C -0.359 175.516 176.000 -0.209 0.000 0.964 24 Q CA -0.805 54.788 55.803 -0.349 0.000 0.880 24 Q CB 1.681 29.951 28.738 -0.780 0.000 1.286 24 Q HN 0.651 nan 8.270 nan 0.000 0.445 25 L N 1.537 122.715 121.223 -0.075 0.000 2.473 25 L HA 0.125 4.465 4.340 0.000 0.000 0.268 25 L C 0.056 177.010 176.870 0.141 0.000 1.215 25 L CA -0.165 54.691 54.840 0.026 0.000 0.823 25 L CB 0.200 42.279 42.059 0.034 0.000 1.099 25 L HN 0.549 nan 8.230 nan 0.000 0.483 26 D N 0.598 121.050 120.400 0.087 0.000 2.377 26 D HA 0.074 4.715 4.640 0.000 0.000 0.245 26 D C 0.115 176.444 176.300 0.047 0.000 1.196 26 D CA -0.028 54.019 54.000 0.077 0.000 0.962 26 D CB 0.177 41.004 40.800 0.045 0.000 1.127 26 D HN 0.445 nan 8.370 nan 0.000 0.471 27 N N 0.284 118.985 118.700 0.001 0.000 2.714 27 N HA -0.109 4.631 4.740 0.000 0.000 0.253 27 N C -2.338 173.163 175.510 -0.015 0.000 1.024 27 N CA 0.246 53.287 53.050 -0.015 0.000 0.726 27 N CB -1.303 37.192 38.487 0.014 0.000 0.908 27 N HN 0.381 nan 8.380 nan 0.000 0.542 28 P HA 0.322 nan 4.420 nan 0.000 0.274 28 P C -0.172 177.146 177.300 0.031 0.000 1.231 28 P CA -0.293 62.778 63.100 -0.047 0.000 0.790 28 P CB 0.839 32.242 31.700 -0.495 0.000 0.951 29 A N 2.033 124.953 122.820 0.167 0.000 2.351 29 A HA 0.538 4.858 4.320 0.000 0.000 0.257 29 A C 0.796 178.483 177.584 0.172 0.000 1.087 29 A CA -0.414 51.703 52.037 0.134 0.000 0.798 29 A CB -0.156 18.917 19.000 0.121 0.000 1.033 29 A HN 0.771 nan 8.150 nan 0.000 0.488 30 R N 2.038 122.605 120.500 0.110 0.000 2.216 30 R HA 0.491 4.831 4.340 0.000 0.000 0.332 30 R C -0.301 176.082 176.300 0.137 0.000 1.056 30 R CA -0.354 55.815 56.100 0.116 0.000 0.901 30 R CB -0.318 30.024 30.300 0.069 0.000 1.039 30 R HN 0.615 nan 8.270 nan 0.000 0.456 31 I N 5.846 126.523 120.570 0.179 0.000 2.352 31 I HA 0.257 4.427 4.170 0.000 0.000 0.290 31 I C -1.726 174.522 176.117 0.218 0.000 1.036 31 I CA -2.667 58.741 61.300 0.180 0.000 1.336 31 I CB 1.320 39.396 38.000 0.127 0.000 1.407 31 I HN 0.579 nan 8.210 nan 0.000 0.497 32 P HA 0.256 nan 4.420 nan 0.000 0.272 32 P C -2.388 175.054 177.300 0.236 0.000 1.230 32 P CA -1.350 61.836 63.100 0.144 0.000 0.788 32 P CB 0.248 31.956 31.700 0.014 0.000 0.949 33 P HA -0.001 nan 4.420 nan 0.000 0.233 33 P C -0.026 177.161 177.300 -0.188 0.000 1.167 33 P CA 0.712 63.876 63.100 0.107 0.000 0.770 33 P CB -0.038 31.682 31.700 0.034 0.000 0.837 34 C N -6.190 112.699 119.300 -0.686 0.000 3.284 34 C HA 0.792 5.253 4.460 0.000 0.000 0.348 34 C C 1.153 175.414 174.990 -1.216 0.000 1.448 34 C CA -0.179 58.072 59.018 -1.278 0.000 1.223 34 C CB 0.790 28.173 27.740 -0.594 0.000 1.588 34 C HN 0.369 nan 8.230 nan 0.000 0.451 35 G N -0.457 107.776 108.800 -0.945 0.000 2.147 35 G HA2 -0.177 3.783 3.960 0.000 0.000 0.244 35 G HA3 -0.177 3.783 3.960 0.000 0.000 0.244 35 G C -0.026 174.682 174.900 -0.319 0.000 1.005 35 G CA 0.528 45.335 45.100 -0.489 0.000 0.713 35 G HN 0.923 nan 8.290 nan 0.000 0.515 36 W N -0.122 121.164 121.300 -0.022 0.000 2.112 36 W HA 0.635 5.295 4.660 0.000 0.000 0.349 36 W C 0.720 177.230 176.519 -0.016 0.000 1.289 36 W CA 0.018 57.348 57.345 -0.024 0.000 1.256 36 W CB 0.442 29.881 29.460 -0.036 0.000 1.148 36 W HN 0.220 nan 8.180 nan 0.000 0.590 37 K N 0.921 121.459 120.400 0.229 0.000 2.527 37 K HA 0.292 4.612 4.320 0.000 0.000 0.260 37 K C -1.029 175.635 176.600 0.105 0.000 0.937 37 K CA -0.741 55.625 56.287 0.132 0.000 0.826 37 K CB 2.368 34.915 32.500 0.077 0.000 1.359 37 K HN 0.567 nan 8.250 nan 0.000 0.434 38 C N 2.959 122.314 119.300 0.091 0.000 2.634 38 C HA 0.083 4.544 4.460 0.000 0.000 0.418 38 C C 1.838 176.840 174.990 0.019 0.000 1.373 38 C CA 0.475 59.536 59.018 0.072 0.000 1.756 38 C CB -0.469 27.341 27.740 0.117 0.000 2.589 38 C HN 0.860 nan 8.230 nan 0.000 0.602 39 S N 3.831 119.521 115.700 -0.017 0.000 2.555 39 S HA 0.005 4.475 4.470 0.000 0.000 0.230 39 S C 1.307 175.846 174.600 -0.103 0.000 0.978 39 S CA 0.737 58.909 58.200 -0.046 0.000 0.934 39 S CB -0.151 63.017 63.200 -0.054 0.000 0.766 39 S HN 0.879 nan 8.310 nan 0.000 0.533 40 K N 0.369 120.659 120.400 -0.184 0.000 2.367 40 K HA 0.289 4.610 4.320 0.000 0.000 0.195 40 K C 0.947 177.391 176.600 -0.260 0.000 1.060 40 K CA 0.609 56.680 56.287 -0.359 0.000 1.022 40 K CB 0.640 32.611 32.500 -0.880 0.000 0.894 40 K HN 0.690 nan 8.250 nan 0.000 0.540 41 C N -1.710 117.539 119.300 -0.085 0.000 3.311 41 C HA 0.479 4.939 4.460 0.000 0.000 0.366 41 C C 0.751 175.772 174.990 0.053 0.000 1.694 41 C CA -0.774 58.270 59.018 0.043 0.000 1.244 41 C CB 0.913 28.773 27.740 0.199 0.000 2.038 41 C HN 0.150 nan 8.230 nan 0.000 0.436 42 D N 0.376 120.813 120.400 0.063 0.000 2.355 42 D HA 0.057 4.697 4.640 0.000 0.000 0.218 42 D C 0.757 177.094 176.300 0.062 0.000 1.004 42 D CA 0.752 54.783 54.000 0.051 0.000 0.880 42 D CB -0.004 40.821 40.800 0.041 0.000 0.911 42 D HN 0.541 nan 8.370 nan 0.000 0.528 43 M N 0.314 119.964 119.600 0.083 0.000 2.248 43 M HA -0.009 4.471 4.480 0.000 0.000 0.343 43 M C 1.158 177.511 176.300 0.089 0.000 1.243 43 M CA 0.974 56.326 55.300 0.087 0.000 1.025 43 M CB 0.772 33.437 32.600 0.108 0.000 1.759 43 M HN -0.235 nan 8.290 nan 0.000 0.452 44 R N 1.148 121.697 120.500 0.083 0.000 2.549 44 R HA 0.237 4.577 4.340 0.000 0.000 0.344 44 R C -0.461 175.904 176.300 0.108 0.000 0.979 44 R CA 0.016 56.174 56.100 0.097 0.000 1.140 44 R CB 0.860 31.200 30.300 0.067 0.000 1.377 44 R HN 0.683 nan 8.270 nan 0.000 0.541 45 E N 0.345 120.598 120.200 0.088 0.000 2.392 45 E HA 0.234 4.585 4.350 0.000 0.000 0.269 45 E C -0.894 175.747 176.600 0.068 0.000 0.924 45 E CA -0.856 55.587 56.400 0.072 0.000 0.784 45 E CB 1.621 31.355 29.700 0.056 0.000 1.292 45 E HN 0.055 nan 8.360 nan 0.000 0.447 46 N N 1.000 119.719 118.700 0.032 0.000 2.727 46 N HA -0.192 4.548 4.740 0.000 0.000 0.251 46 N C -1.310 174.256 175.510 0.094 0.000 1.040 46 N CA -0.189 52.901 53.050 0.068 0.000 0.712 46 N CB -0.680 37.900 38.487 0.155 0.000 0.912 46 N HN 0.300 nan 8.380 nan 0.000 0.545 47 L N 0.687 121.853 121.223 -0.096 0.000 2.317 47 L HA 0.567 4.907 4.340 0.000 0.000 0.281 47 L C -0.297 176.363 176.870 -0.351 0.000 1.024 47 L CA -0.749 54.053 54.840 -0.063 0.000 0.810 47 L CB 0.839 42.867 42.059 -0.052 0.000 1.240 47 L HN 0.102 nan 8.230 nan 0.000 0.427 48 W N 3.503 124.774 121.300 -0.050 0.000 2.632 48 W HA 0.533 5.193 4.660 -0.000 0.000 0.328 48 W C -0.694 175.777 176.519 -0.079 0.000 1.044 48 W CA -0.512 56.803 57.345 -0.051 0.000 1.225 48 W CB 1.595 31.080 29.460 0.041 0.000 1.396 48 W HN 0.138 nan 8.180 nan 0.000 0.499 49 L N 4.798 126.026 121.223 0.008 0.000 2.265 49 L HA 0.404 4.744 4.340 0.000 0.000 0.289 49 L C -0.013 176.867 176.870 0.017 0.000 1.033 49 L CA -0.287 54.493 54.840 -0.100 0.000 0.814 49 L CB 0.391 42.279 42.059 -0.285 0.000 1.203 49 L HN 0.392 nan 8.230 nan 0.000 0.423 50 N N 4.917 123.653 118.700 0.061 0.000 2.442 50 N HA 0.073 4.813 4.740 0.000 0.000 0.265 50 N C 0.883 176.431 175.510 0.063 0.000 1.138 50 N CA 0.001 53.151 53.050 0.167 0.000 0.956 50 N CB 0.949 39.622 38.487 0.310 0.000 1.067 50 N HN 0.833 nan 8.380 nan 0.000 0.474 51 L N 2.560 123.847 121.223 0.106 0.000 2.353 51 L HA -0.120 4.220 4.340 0.000 0.000 0.220 51 L C 1.909 178.908 176.870 0.215 0.000 1.133 51 L CA 0.818 55.761 54.840 0.172 0.000 0.798 51 L CB -0.264 41.846 42.059 0.085 0.000 0.922 51 L HN 0.539 nan 8.230 nan 0.000 0.445 52 T N -0.588 114.004 114.554 0.063 0.000 2.814 52 T HA -0.087 4.263 4.350 0.000 0.000 0.254 52 T C 1.279 175.968 174.700 -0.018 0.000 1.037 52 T CA 1.502 63.519 62.100 -0.139 0.000 1.143 52 T CB -0.056 68.463 68.868 -0.582 0.000 0.866 52 T HN 0.499 nan 8.240 nan 0.000 0.431 53 D N -0.470 119.971 120.400 0.068 0.000 2.433 53 D HA 0.265 4.906 4.640 0.000 0.000 0.211 53 D C 1.418 177.869 176.300 0.252 0.000 1.114 53 D CA 0.660 54.775 54.000 0.191 0.000 0.837 53 D CB -0.395 40.551 40.800 0.244 0.000 0.984 53 D HN 0.434 nan 8.370 nan 0.000 0.505 54 G N 0.739 109.569 108.800 0.049 0.000 2.162 54 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 54 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 54 G C 0.396 175.180 174.900 -0.194 0.000 0.976 54 G CA 0.496 45.360 45.100 -0.394 0.000 0.655 54 G HN 0.876 nan 8.290 nan 0.000 0.533 55 S N -0.341 115.323 115.700 -0.060 0.000 2.562 55 S HA 0.616 5.086 4.470 0.000 0.000 0.281 55 S C 0.236 174.780 174.600 -0.093 0.000 1.333 55 S CA -0.357 57.790 58.200 -0.088 0.000 1.052 55 S CB 1.488 64.566 63.200 -0.204 0.000 0.884 55 S HN 0.581 nan 8.310 nan 0.000 0.506 56 I N 3.158 123.682 120.570 -0.076 0.000 2.354 56 I HA 0.423 4.593 4.170 0.000 0.000 0.286 56 I C -0.625 175.495 176.117 0.005 0.000 1.007 56 I CA -0.465 60.807 61.300 -0.046 0.000 1.167 56 I CB 0.861 38.836 38.000 -0.042 0.000 1.320 56 I HN 0.534 nan 8.210 nan 0.000 0.458 57 L N 5.752 127.020 121.223 0.074 0.000 2.393 57 L HA 0.544 4.884 4.340 0.000 0.000 0.260 57 L C -0.142 176.870 176.870 0.237 0.000 1.002 57 L CA -0.941 53.977 54.840 0.129 0.000 0.818 57 L CB 2.227 44.350 42.059 0.107 0.000 1.369 57 L HN 0.641 nan 8.230 nan 0.000 0.412 58 C N -0.184 119.265 119.300 0.248 0.000 2.657 58 C HA 0.673 5.133 4.460 0.000 0.000 0.404 58 C C 1.176 176.316 174.990 0.250 0.000 1.291 58 C CA -0.609 58.566 59.018 0.262 0.000 2.218 58 C CB -0.114 27.749 27.740 0.205 0.000 2.687 58 C HN 0.882 nan 8.230 nan 0.000 0.634 59 G N 1.798 110.781 108.800 0.305 0.000 2.667 59 G HA2 0.435 4.396 3.960 0.000 0.000 0.250 59 G HA3 0.435 4.396 3.960 0.000 0.000 0.250 59 G C 0.133 175.026 174.900 -0.012 0.000 1.212 59 G CA -0.778 44.395 45.100 0.122 0.000 0.874 59 G HN 1.211 nan 8.290 nan 0.000 0.561 60 R N -0.755 119.660 120.500 -0.141 0.000 2.738 60 R HA 0.378 4.718 4.340 0.000 0.000 0.268 60 R C 0.297 176.436 176.300 -0.268 0.000 1.062 60 R CA -0.551 55.405 56.100 -0.240 0.000 1.158 60 R CB 0.662 30.736 30.300 -0.378 0.000 1.046 60 R HN 0.488 nan 8.270 nan 0.000 0.493 61 R N 1.485 121.819 120.500 -0.276 0.000 2.428 61 R HA 0.236 4.576 4.340 0.000 0.000 0.294 61 R C -1.223 174.886 176.300 -0.319 0.000 1.000 61 R CA -0.370 55.625 56.100 -0.174 0.000 0.960 61 R CB 0.723 30.964 30.300 -0.098 0.000 1.076 61 R HN 0.657 nan 8.270 nan 0.000 0.475 62 Y N 2.929 123.214 120.300 -0.024 0.000 2.534 62 Y HA 0.165 4.715 4.550 0.000 0.000 0.329 62 Y C 0.953 176.848 175.900 -0.009 0.000 1.154 62 Y CA -0.887 57.215 58.100 0.004 0.000 1.192 62 Y CB 0.796 39.231 38.460 -0.041 0.000 1.275 62 Y HN 0.662 nan 8.280 nan 0.000 0.491 63 F N 0.085 120.120 119.950 0.143 0.000 2.250 63 F HA -0.167 4.361 4.527 0.000 0.000 0.301 63 F C 1.472 177.313 175.800 0.069 0.000 1.077 63 F CA 1.422 59.467 58.000 0.075 0.000 1.348 63 F CB -0.370 38.666 39.000 0.060 0.000 1.040 63 F HN 0.484 nan 8.300 nan 0.000 0.509 64 D N -0.412 119.391 120.400 -0.996 0.000 2.349 64 D HA 0.139 4.779 4.640 0.000 0.000 0.224 64 D C 1.909 178.045 176.300 -0.273 0.000 1.029 64 D CA 0.693 54.250 54.000 -0.738 0.000 0.879 64 D CB -0.266 40.053 40.800 -0.802 0.000 0.906 64 D HN 0.552 nan 8.370 nan 0.000 0.528 65 G N 0.029 108.742 108.800 -0.145 0.000 2.175 65 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 65 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 65 G C 0.465 175.353 174.900 -0.020 0.000 0.982 65 G CA 0.435 45.503 45.100 -0.053 0.000 0.641 65 G HN 0.796 nan 8.290 nan 0.000 0.527 66 S N -0.135 115.555 115.700 -0.017 0.000 2.661 66 S HA 0.867 5.337 4.470 0.000 0.000 0.265 66 S C 1.064 175.752 174.600 0.148 0.000 1.225 66 S CA 0.706 58.919 58.200 0.023 0.000 0.986 66 S CB 1.901 65.070 63.200 -0.052 0.000 1.008 66 S HN 2.456 nan 8.310 nan 0.000 0.565 67 G N -0.505 108.382 108.800 0.145 0.000 2.660 67 G HA2 0.313 4.273 3.960 0.000 0.000 0.247 67 G HA3 0.313 4.273 3.960 0.000 0.000 0.247 67 G C 0.119 175.087 174.900 0.114 0.000 1.328 67 G CA -0.172 45.054 45.100 0.210 0.000 0.884 67 G HN 1.455 nan 8.290 nan 0.000 0.531 68 G N -1.289 107.569 108.800 0.097 0.000 2.829 68 G HA2 0.491 4.451 3.960 0.000 0.000 0.173 68 G HA3 0.491 4.451 3.960 0.000 0.000 0.173 68 G C 0.537 175.423 174.900 -0.023 0.000 1.476 68 G CA 0.436 45.571 45.100 0.057 0.000 1.072 68 G HN 0.828 nan 8.290 nan 0.000 0.577 69 N N 0.417 119.064 118.700 -0.089 0.000 2.328 69 N HA 0.082 4.822 4.740 0.000 0.000 0.247 69 N C 0.015 175.270 175.510 -0.424 0.000 1.165 69 N CA -0.095 52.805 53.050 -0.251 0.000 0.873 69 N CB 0.250 38.562 38.487 -0.291 0.000 1.125 69 N HN 0.622 nan 8.380 nan 0.000 0.513 70 N N -0.617 117.935 118.700 -0.246 0.000 2.800 70 N HA -0.221 4.519 4.740 0.000 0.000 0.250 70 N C 0.434 175.858 175.510 -0.143 0.000 1.078 70 N CA 0.628 53.562 53.050 -0.194 0.000 0.804 70 N CB -1.155 37.223 38.487 -0.181 0.000 1.135 70 N HN 0.538 nan 8.380 nan 0.000 0.565 71 H N -0.404 118.678 119.070 0.021 0.000 2.395 71 H HA 0.118 4.674 4.556 0.000 0.000 0.299 71 H C 2.218 177.574 175.328 0.047 0.000 1.070 71 H CA 1.241 57.306 56.048 0.029 0.000 1.356 71 H CB 0.134 29.914 29.762 0.030 0.000 1.401 71 H HN 0.470 nan 8.280 nan 0.000 0.524 72 A N 0.387 123.311 122.820 0.175 0.000 1.898 72 A HA -0.117 4.203 4.320 0.000 0.000 0.216 72 A C 2.451 180.062 177.584 0.046 0.000 1.181 72 A CA 1.414 53.559 52.037 0.180 0.000 0.620 72 A CB -0.836 18.312 19.000 0.246 0.000 0.819 72 A HN 0.321 nan 8.150 nan 0.000 0.442 73 V N 0.256 120.150 119.914 -0.033 0.000 2.548 73 V HA -0.183 3.937 4.120 0.000 0.000 0.249 73 V C 2.152 178.170 176.094 -0.126 0.000 1.055 73 V CA 2.372 64.542 62.300 -0.217 0.000 1.065 73 V CB -0.556 31.235 31.823 -0.054 0.000 0.681 73 V HN 0.682 nan 8.190 nan 0.000 0.462 74 E N -0.810 119.372 120.200 -0.029 0.000 2.150 74 E HA -0.258 4.092 4.350 0.000 0.000 0.193 74 E C 2.029 178.623 176.600 -0.010 0.000 0.985 74 E CA 1.374 57.766 56.400 -0.014 0.000 0.814 74 E CB -0.184 29.542 29.700 0.042 0.000 0.752 74 E HN 0.797 nan 8.360 nan 0.000 0.466 75 H N -0.004 119.024 119.070 -0.070 0.000 2.357 75 H HA -0.178 4.378 4.556 0.000 0.000 0.301 75 H C 1.878 177.114 175.328 -0.152 0.000 1.082 75 H CA 1.663 57.666 56.048 -0.075 0.000 1.342 75 H CB -0.249 29.514 29.762 0.002 0.000 1.389 75 H HN 0.209 nan 8.280 nan 0.000 0.511 76 Y N 1.350 121.441 120.300 -0.348 0.000 2.145 76 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 76 Y C 2.755 178.428 175.900 -0.378 0.000 1.145 76 Y CA 2.089 59.904 58.100 -0.476 0.000 1.148 76 Y CB -0.496 37.458 38.460 -0.843 0.000 0.981 76 Y HN 0.156 nan 8.280 nan 0.000 0.507 77 R N 0.456 120.660 120.500 -0.492 0.000 2.127 77 R HA -0.227 4.113 4.340 0.000 0.000 0.238 77 R C 2.335 178.372 176.300 -0.438 0.000 1.134 77 R CA 2.033 57.845 56.100 -0.479 0.000 0.975 77 R CB -0.390 29.776 30.300 -0.223 0.000 0.865 77 R HN 0.636 nan 8.270 nan 0.000 0.447 78 E N -0.853 119.117 120.200 -0.382 0.000 2.122 78 E HA -0.101 4.249 4.350 0.000 0.000 0.190 78 E C 1.403 177.733 176.600 -0.451 0.000 0.977 78 E CA 1.517 57.716 56.400 -0.336 0.000 0.820 78 E CB 0.217 29.779 29.700 -0.231 0.000 0.770 78 E HN 0.525 nan 8.360 nan 0.000 0.462 79 T N -4.155 109.999 114.554 -0.667 0.000 3.023 79 T HA 0.281 4.631 4.350 0.000 0.000 0.249 79 T C 1.514 175.710 174.700 -0.841 0.000 1.050 79 T CA 0.731 62.296 62.100 -0.892 0.000 1.088 79 T CB 0.710 68.664 68.868 -1.522 0.000 0.946 79 T HN 0.289 nan 8.240 nan 0.000 0.480 80 G N 0.897 109.269 108.800 -0.713 0.000 2.176 80 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 80 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 80 G C -0.263 174.628 174.900 -0.015 0.000 0.979 80 G CA 0.010 44.833 45.100 -0.463 0.000 0.641 80 G HN 0.587 nan 8.290 nan 0.000 0.530 81 Y N 1.044 121.359 120.300 0.025 0.000 2.587 81 Y HA 0.308 4.858 4.550 0.000 0.000 0.344 81 Y C -0.261 175.772 175.900 0.221 0.000 1.061 81 Y CA -2.197 55.950 58.100 0.078 0.000 1.370 81 Y CB 0.523 39.019 38.460 0.060 0.000 1.163 81 Y HN 0.108 nan 8.280 nan 0.000 0.527 82 P HA -0.093 nan 4.420 nan 0.000 0.219 82 P C -0.053 177.247 177.300 -0.001 0.000 1.150 82 P CA 1.185 64.274 63.100 -0.017 0.000 0.814 82 P CB 0.913 32.335 31.700 -0.462 0.000 0.787 83 L N -0.140 121.104 121.223 0.035 0.000 2.322 83 L HA 0.698 5.039 4.340 0.000 0.000 0.279 83 L C 0.125 177.080 176.870 0.141 0.000 1.036 83 L CA -0.984 53.880 54.840 0.039 0.000 0.807 83 L CB 1.684 43.760 42.059 0.028 0.000 1.226 83 L HN -0.079 nan 8.230 nan 0.000 0.433 84 A N 2.660 125.575 122.820 0.159 0.000 2.486 84 A HA 0.690 5.010 4.320 0.000 0.000 0.300 84 A C -1.454 176.345 177.584 0.360 0.000 1.048 84 A CA -0.494 51.717 52.037 0.290 0.000 0.696 84 A CB 2.226 21.480 19.000 0.425 0.000 1.278 84 A HN 0.425 nan 8.150 nan 0.000 0.405 85 V N 1.941 121.991 119.914 0.227 0.000 2.513 85 V HA 0.564 4.685 4.120 0.000 0.000 0.299 85 V C 0.021 175.971 176.094 -0.239 0.000 1.035 85 V CA -0.775 61.563 62.300 0.063 0.000 0.889 85 V CB 1.555 33.369 31.823 -0.014 0.000 0.988 85 V HN 0.920 nan 8.190 nan 0.000 0.440 86 K N 6.118 126.130 120.400 -0.648 0.000 2.349 86 K HA 0.398 4.718 4.320 0.000 0.000 0.288 86 K C -0.521 175.656 176.600 -0.704 0.000 1.058 86 K CA -0.421 55.147 56.287 -1.198 0.000 0.953 86 K CB 0.478 32.088 32.500 -1.484 0.000 0.997 86 K HN 0.745 nan 8.250 nan 0.000 0.477 87 L N 3.519 124.308 121.223 -0.724 0.000 2.456 87 L HA 0.087 4.427 4.340 0.000 0.000 0.272 87 L C 1.392 177.960 176.870 -0.504 0.000 1.189 87 L CA 1.000 55.370 54.840 -0.783 0.000 0.846 87 L CB 0.658 41.996 42.059 -1.202 0.000 1.111 87 L HN 1.140 nan 8.230 nan 0.000 0.475 88 G N 1.155 109.759 108.800 -0.327 0.000 2.194 88 G HA2 -0.294 3.666 3.960 0.000 0.000 0.236 88 G HA3 -0.294 3.666 3.960 0.000 0.000 0.236 88 G C 0.657 175.511 174.900 -0.076 0.000 0.987 88 G CA 0.429 45.502 45.100 -0.045 0.000 0.635 88 G HN 0.732 nan 8.290 nan 0.000 0.520 89 T N -1.450 113.014 114.554 -0.150 0.000 3.040 89 T HA 0.572 4.923 4.350 0.000 0.000 0.266 89 T C 0.933 175.588 174.700 -0.075 0.000 1.005 89 T CA 0.020 62.056 62.100 -0.108 0.000 0.906 89 T CB 0.184 68.963 68.868 -0.148 0.000 1.082 89 T HN 0.424 nan 8.240 nan 0.000 0.531 90 I N 3.983 124.508 120.570 -0.075 0.000 2.452 90 I HA 0.355 4.525 4.170 0.000 0.000 0.287 90 I C 0.845 176.962 176.117 0.001 0.000 1.079 90 I CA -0.085 61.193 61.300 -0.036 0.000 1.387 90 I CB 0.801 38.779 38.000 -0.037 0.000 1.404 90 I HN 0.376 nan 8.210 nan 0.000 0.522 91 T N 2.710 117.267 114.554 0.005 0.000 2.804 91 T HA 0.434 4.784 4.350 0.000 0.000 0.290 91 T C -2.334 172.375 174.700 0.016 0.000 1.099 91 T CA -1.740 60.368 62.100 0.014 0.000 1.011 91 T CB 1.834 70.707 68.868 0.008 0.000 1.291 91 T HN 0.144 nan 8.240 nan 0.000 0.523 92 P HA 0.011 nan 4.420 nan 0.000 0.218 92 P C 0.760 178.068 177.300 0.012 0.000 1.148 92 P CA 0.956 64.065 63.100 0.016 0.000 0.822 92 P CB 0.050 31.758 31.700 0.014 0.000 0.784 93 D N -1.585 118.821 120.400 0.010 0.000 2.271 93 D HA 0.135 4.775 4.640 0.000 0.000 0.206 93 D C 1.424 177.729 176.300 0.009 0.000 0.967 93 D CA 1.138 55.143 54.000 0.008 0.000 0.867 93 D CB 0.435 41.239 40.800 0.007 0.000 0.960 93 D HN 0.197 nan 8.370 nan 0.000 0.509 94 G N -0.401 108.404 108.800 0.009 0.000 2.392 94 G HA2 0.532 4.492 3.960 0.000 0.000 0.260 94 G HA3 0.532 4.492 3.960 0.000 0.000 0.260 94 G C -1.773 173.129 174.900 0.003 0.000 1.226 94 G CA 0.052 45.158 45.100 0.010 0.000 0.913 94 G HN 0.372 nan 8.290 nan 0.000 0.483 95 A N -1.078 121.744 122.820 0.003 0.000 2.567 95 A HA 0.621 4.941 4.320 0.000 0.000 0.291 95 A C -2.214 175.369 177.584 -0.002 0.000 1.048 95 A CA -0.497 51.529 52.037 -0.018 0.000 0.661 95 A CB 1.110 20.092 19.000 -0.030 0.000 1.288 95 A HN 0.522 nan 8.150 nan 0.000 0.424 96 D N 1.424 121.806 120.400 -0.030 0.000 2.365 96 D HA 0.432 5.072 4.640 0.000 0.000 0.237 96 D C -0.555 175.808 176.300 0.106 0.000 1.190 96 D CA 0.424 54.442 54.000 0.031 0.000 0.867 96 D CB 1.305 42.101 40.800 -0.006 0.000 1.050 96 D HN 0.253 nan 8.370 nan 0.000 0.491 97 V N 3.738 123.750 119.914 0.163 0.000 2.435 97 V HA 0.231 4.351 4.120 0.000 0.000 0.290 97 V C -0.563 175.686 176.094 0.260 0.000 1.030 97 V CA -0.852 61.575 62.300 0.211 0.000 0.881 97 V CB 1.337 33.236 31.823 0.127 0.000 0.983 97 V HN 0.363 nan 8.190 nan 0.000 0.445 98 Y N 3.308 123.678 120.300 0.117 0.000 2.393 98 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 98 Y C 0.166 175.901 175.900 -0.276 0.000 0.988 98 Y CA -0.514 57.505 58.100 -0.136 0.000 1.078 98 Y CB 2.129 40.337 38.460 -0.419 0.000 1.203 98 Y HN 0.574 nan 8.280 nan 0.000 0.453 99 S N 5.410 120.532 115.700 -0.964 0.000 2.474 99 S HA 0.281 4.751 4.470 0.000 0.000 0.321 99 S C 0.065 173.970 174.600 -1.160 0.000 1.080 99 S CA -0.440 57.311 58.200 -0.749 0.000 1.106 99 S CB 0.195 63.199 63.200 -0.327 0.000 0.984 99 S HN 0.768 nan 8.310 nan 0.000 0.464 100 Y N 2.745 122.544 120.300 -0.835 0.000 2.263 100 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 100 Y C 2.343 177.884 175.900 -0.598 0.000 1.130 100 Y CA 1.091 58.680 58.100 -0.852 0.000 1.179 100 Y CB -0.005 37.577 38.460 -1.463 0.000 0.998 100 Y HN 0.606 nan 8.280 nan 0.000 0.532 101 D N 0.454 120.690 120.400 -0.274 0.000 2.087 101 D HA -0.172 4.468 4.640 0.000 0.000 0.192 101 D C 1.429 177.721 176.300 -0.013 0.000 0.993 101 D CA 1.672 55.682 54.000 0.017 0.000 0.828 101 D CB -0.087 40.873 40.800 0.266 0.000 0.968 101 D HN 0.451 nan 8.370 nan 0.000 0.448 102 E N 0.474 120.630 120.200 -0.074 0.000 2.482 102 E HA -0.040 4.311 4.350 0.000 0.000 0.196 102 E C -0.123 176.401 176.600 -0.127 0.000 1.047 102 E CA 0.109 56.458 56.400 -0.085 0.000 0.869 102 E CB 0.019 29.665 29.700 -0.090 0.000 0.836 102 E HN 0.159 nan 8.360 nan 0.000 0.520 103 D N 1.247 121.508 120.400 -0.232 0.000 2.890 103 D HA -0.206 4.434 4.640 0.000 0.000 0.226 103 D C -1.314 174.942 176.300 -0.073 0.000 1.207 103 D CA 1.030 54.929 54.000 -0.168 0.000 0.764 103 D CB -0.722 40.088 40.800 0.018 0.000 0.948 103 D HN 0.169 nan 8.370 nan 0.000 0.404 104 D N 0.482 120.746 120.400 -0.226 0.000 2.766 104 D HA 0.171 4.811 4.640 0.000 0.000 0.244 104 D C -0.650 175.653 176.300 0.006 0.000 1.198 104 D CA -0.685 53.327 54.000 0.019 0.000 0.739 104 D CB 0.506 41.301 40.800 -0.009 0.000 1.379 104 D HN 0.002 nan 8.370 nan 0.000 0.437 105 M N 1.970 121.671 119.600 0.168 0.000 2.246 105 M HA 0.288 4.769 4.480 0.000 0.000 0.350 105 M C 0.261 176.601 176.300 0.066 0.000 1.406 105 M CA -0.183 55.220 55.300 0.172 0.000 1.089 105 M CB -0.085 32.613 32.600 0.164 0.000 1.782 105 M HN 0.353 nan 8.290 nan 0.000 0.457 106 V N 2.729 122.669 119.914 0.043 0.000 3.182 106 V HA 0.821 4.941 4.120 0.000 0.000 0.311 106 V C -1.046 175.073 176.094 0.042 0.000 1.221 106 V CA -1.201 61.112 62.300 0.022 0.000 1.060 106 V CB 2.196 34.012 31.823 -0.011 0.000 1.164 106 V HN 0.681 nan 8.190 nan 0.000 0.466 107 L N 1.711 122.954 121.223 0.034 0.000 2.341 107 L HA 0.813 5.153 4.340 0.000 0.000 0.278 107 L C -1.167 175.730 176.870 0.045 0.000 1.005 107 L CA 0.064 54.926 54.840 0.038 0.000 0.818 107 L CB 1.351 43.426 42.059 0.026 0.000 1.259 107 L HN 0.991 nan 8.230 nan 0.000 0.418 108 D N 5.561 125.996 120.400 0.057 0.000 2.446 108 D HA 0.472 5.112 4.640 0.000 0.000 0.251 108 D C -2.068 174.252 176.300 0.033 0.000 1.137 108 D CA -1.972 52.073 54.000 0.075 0.000 0.890 108 D CB 1.850 42.735 40.800 0.141 0.000 1.071 108 D HN 0.308 nan 8.370 nan 0.000 0.528 109 P HA -0.065 nan 4.420 nan 0.000 0.220 109 P C 0.416 177.680 177.300 -0.061 0.000 1.144 109 P CA 0.779 63.869 63.100 -0.017 0.000 0.800 109 P CB 0.365 32.058 31.700 -0.013 0.000 0.772 110 S N -1.445 114.183 115.700 -0.120 0.000 2.583 110 S HA 0.186 4.657 4.470 0.000 0.000 0.239 110 S C 1.387 175.753 174.600 -0.389 0.000 0.966 110 S CA -0.369 57.656 58.200 -0.292 0.000 0.973 110 S CB -0.670 62.257 63.200 -0.454 0.000 0.794 110 S HN 0.117 nan 8.310 nan 0.000 0.463 111 L N 1.568 122.718 121.223 -0.122 0.000 2.013 111 L HA -0.254 4.087 4.340 0.000 0.000 0.212 111 L C 2.614 179.491 176.870 0.011 0.000 1.073 111 L CA 1.869 56.718 54.840 0.015 0.000 0.753 111 L CB -0.711 41.381 42.059 0.055 0.000 0.890 111 L HN 0.473 nan 8.230 nan 0.000 0.432 112 A N -0.376 122.431 122.820 -0.023 0.000 1.908 112 A HA -0.315 4.005 4.320 0.000 0.000 0.218 112 A C 2.176 179.761 177.584 0.002 0.000 1.181 112 A CA 2.113 54.151 52.037 0.002 0.000 0.627 112 A CB -0.612 18.382 19.000 -0.009 0.000 0.818 112 A HN 0.642 nan 8.150 nan 0.000 0.445 113 E N -0.879 119.279 120.200 -0.071 0.000 2.047 113 E HA -0.238 4.112 4.350 0.000 0.000 0.191 113 E C 1.771 178.396 176.600 0.043 0.000 0.987 113 E CA 1.214 57.582 56.400 -0.054 0.000 0.799 113 E CB -0.357 29.263 29.700 -0.134 0.000 0.752 113 E HN 0.845 nan 8.360 nan 0.000 0.449 114 H N 0.143 119.233 119.070 0.033 0.000 2.387 114 H HA -0.106 4.450 4.556 0.000 0.000 0.299 114 H C 2.255 177.677 175.328 0.156 0.000 1.099 114 H CA 1.273 57.353 56.048 0.053 0.000 1.315 114 H CB 0.085 29.897 29.762 0.082 0.000 1.380 114 H HN 0.200 nan 8.280 nan 0.000 0.513 115 L N -0.255 121.146 121.223 0.298 0.000 2.179 115 L HA -0.112 4.228 4.340 0.000 0.000 0.208 115 L C 2.479 179.496 176.870 0.245 0.000 1.096 115 L CA 0.477 55.516 54.840 0.330 0.000 0.779 115 L CB -0.156 42.028 42.059 0.208 0.000 0.922 115 L HN 0.167 nan 8.230 nan 0.000 0.443 116 S N -1.062 114.721 115.700 0.140 0.000 2.400 116 S HA -0.263 4.207 4.470 0.000 0.000 0.232 116 S C 1.888 176.511 174.600 0.038 0.000 1.025 116 S CA 1.330 59.580 58.200 0.083 0.000 0.993 116 S CB -0.432 62.799 63.200 0.051 0.000 0.808 116 S HN 0.504 nan 8.310 nan 0.000 0.478 117 H N 0.468 119.451 119.070 -0.144 0.000 2.426 117 H HA -0.096 4.461 4.556 0.000 0.000 0.298 117 H C 0.909 175.958 175.328 -0.465 0.000 1.107 117 H CA 1.565 57.391 56.048 -0.370 0.000 1.298 117 H CB -0.230 29.166 29.762 -0.610 0.000 1.377 117 H HN 0.430 nan 8.280 nan 0.000 0.519 118 F N -0.919 119.064 119.950 0.056 0.000 2.693 118 F HA 0.291 4.818 4.527 0.000 0.000 0.303 118 F C 1.847 177.654 175.800 0.011 0.000 1.097 118 F CA 0.463 58.464 58.000 0.001 0.000 1.330 118 F CB 0.243 39.277 39.000 0.055 0.000 1.067 118 F HN 0.312 nan 8.300 nan 0.000 0.565 119 G N 1.296 110.160 108.800 0.106 0.000 2.160 119 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 119 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 119 G C 0.155 175.126 174.900 0.118 0.000 1.008 119 G CA -0.167 44.985 45.100 0.086 0.000 0.724 119 G HN 0.347 nan 8.290 nan 0.000 0.514 120 I N 0.807 121.470 120.570 0.155 0.000 2.342 120 I HA 0.279 4.450 4.170 0.000 0.000 0.291 120 I C -0.331 175.849 176.117 0.106 0.000 1.010 120 I CA -0.573 60.814 61.300 0.145 0.000 1.308 120 I CB 1.361 39.463 38.000 0.171 0.000 1.400 120 I HN 0.016 nan 8.210 nan 0.000 0.488 121 D N 7.161 127.614 120.400 0.088 0.000 2.427 121 D HA 0.259 4.899 4.640 0.000 0.000 0.226 121 D C 0.779 177.117 176.300 0.063 0.000 1.076 121 D CA -0.385 53.654 54.000 0.065 0.000 0.849 121 D CB 1.352 42.184 40.800 0.053 0.000 1.052 121 D HN 0.470 nan 8.370 nan 0.000 0.515 122 M N 2.538 122.171 119.600 0.055 0.000 2.202 122 M HA -0.109 4.371 4.480 0.000 0.000 0.262 122 M C 1.181 177.505 176.300 0.039 0.000 1.063 122 M CA 1.047 56.375 55.300 0.047 0.000 1.097 122 M CB 0.001 32.623 32.600 0.037 0.000 1.382 122 M HN 0.354 nan 8.290 nan 0.000 0.413 123 L N 2.091 123.335 121.223 0.034 0.000 2.650 123 L HA 0.153 4.493 4.340 0.000 0.000 0.239 123 L C 0.764 177.652 176.870 0.031 0.000 1.412 123 L CA -0.343 54.514 54.840 0.028 0.000 1.219 123 L CB -2.103 39.969 42.059 0.022 0.000 1.534 123 L HN 0.341 nan 8.230 nan 0.000 0.430 124 K N 0.000 120.422 120.400 0.037 0.000 2.780 124 K HA 0.000 4.320 4.320 0.000 0.000 0.191 124 K CA 0.000 56.310 56.287 0.039 0.000 0.838 124 K CB 0.000 32.516 32.500 0.026 0.000 1.064 124 K HN 0.000 nan 8.250 nan 0.000 0.543