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 2z4k_1_O DATA FIRST_RESID 2 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.552 174.600 -0.080 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 3 L N 2.398 123.583 121.223 -0.064 0.000 2.327 3 L HA 0.791 5.132 4.340 0.000 0.000 0.258 3 L C -0.693 176.146 176.870 -0.052 0.000 1.024 3 L CA -0.278 54.519 54.840 -0.072 0.000 0.825 3 L CB 1.898 43.930 42.059 -0.045 0.000 1.386 3 L HN 0.643 nan 8.230 nan 0.000 0.417 4 S N -0.348 115.324 115.700 -0.047 0.000 2.505 4 S HA 0.192 4.662 4.470 0.000 0.000 0.276 4 S C 1.196 175.791 174.600 -0.010 0.000 1.274 4 S CA 0.089 58.273 58.200 -0.026 0.000 1.053 4 S CB 0.450 63.640 63.200 -0.017 0.000 0.919 4 S HN 0.861 nan 8.310 nan 0.000 0.490 5 T N 1.041 115.590 114.554 -0.007 0.000 2.685 5 T HA -0.294 4.056 4.350 0.000 0.000 0.268 5 T C 1.436 176.140 174.700 0.007 0.000 1.034 5 T CA 1.709 63.809 62.100 0.000 0.000 1.149 5 T CB -0.792 68.075 68.868 -0.001 0.000 0.860 5 T HN 0.755 nan 8.240 nan 0.000 0.449 6 E N 2.365 122.570 120.200 0.008 0.000 2.007 6 E HA -0.137 4.213 4.350 0.000 0.000 0.203 6 E C 2.479 179.092 176.600 0.021 0.000 1.020 6 E CA 1.716 58.124 56.400 0.013 0.000 0.845 6 E CB -1.029 28.678 29.700 0.013 0.000 0.779 6 E HN 0.549 nan 8.360 nan 0.000 0.466 7 A N -0.317 122.517 122.820 0.023 0.000 2.032 7 A HA -0.232 4.089 4.320 0.000 0.000 0.221 7 A C 2.361 179.970 177.584 0.042 0.000 1.165 7 A CA 2.273 54.332 52.037 0.036 0.000 0.645 7 A CB -1.167 17.854 19.000 0.036 0.000 0.807 7 A HN 0.455 nan 8.150 nan 0.000 0.453 8 T N 0.375 114.946 114.554 0.028 0.000 2.564 8 T HA -0.040 4.310 4.350 0.000 0.000 0.259 8 T C 2.315 177.040 174.700 0.042 0.000 1.087 8 T CA 1.937 64.055 62.100 0.030 0.000 1.184 8 T CB -0.755 68.122 68.868 0.016 0.000 0.864 8 T HN 0.646 nan 8.240 nan 0.000 0.403 9 A N 1.687 124.526 122.820 0.032 0.000 1.948 9 A HA -0.214 4.106 4.320 0.000 0.000 0.220 9 A C 2.146 179.755 177.584 0.042 0.000 1.177 9 A CA 2.477 54.534 52.037 0.033 0.000 0.636 9 A CB -0.701 18.312 19.000 0.022 0.000 0.815 9 A HN 0.460 nan 8.150 nan 0.000 0.449 10 K N 0.205 120.630 120.400 0.041 0.000 2.001 10 K HA -0.146 4.174 4.320 0.000 0.000 0.214 10 K C 1.742 178.384 176.600 0.069 0.000 1.050 10 K CA 2.179 58.492 56.287 0.043 0.000 0.934 10 K CB -0.649 31.876 32.500 0.042 0.000 0.718 10 K HN 0.460 nan 8.250 nan 0.000 0.443 11 I N 0.044 120.682 120.570 0.113 0.000 2.493 11 I HA -0.187 3.983 4.170 0.000 0.000 0.254 11 I C 1.508 177.781 176.117 0.259 0.000 1.160 11 I CA 0.748 62.182 61.300 0.224 0.000 1.445 11 I CB 0.099 38.233 38.000 0.223 0.000 1.086 11 I HN 0.049 nan 8.210 nan 0.000 0.433 12 V N 0.285 120.288 119.914 0.148 0.000 2.287 12 V HA -0.308 3.812 4.120 0.000 0.000 0.248 12 V C 2.515 178.677 176.094 0.114 0.000 1.053 12 V CA 2.359 64.735 62.300 0.127 0.000 1.027 12 V CB -0.742 31.125 31.823 0.073 0.000 0.646 12 V HN 0.443 nan 8.190 nan 0.000 0.447 13 S N -1.168 114.570 115.700 0.063 0.000 2.406 13 S HA -0.122 4.349 4.470 0.000 0.000 0.228 13 S C 1.826 176.399 174.600 -0.045 0.000 1.020 13 S CA 0.761 58.970 58.200 0.016 0.000 0.965 13 S CB -0.224 62.975 63.200 -0.002 0.000 0.798 13 S HN 0.641 nan 8.310 nan 0.000 0.488 14 E N -0.651 119.494 120.200 -0.092 0.000 2.472 14 E HA -0.047 4.303 4.350 0.000 0.000 0.200 14 E C 0.228 176.340 176.600 -0.813 0.000 1.046 14 E CA 0.808 56.959 56.400 -0.416 0.000 0.871 14 E CB 0.095 29.514 29.700 -0.469 0.000 0.806 14 E HN 0.566 nan 8.360 nan 0.000 0.533 15 F N -1.796 118.162 119.950 0.012 0.000 2.938 15 F HA 0.210 4.737 4.527 0.000 0.000 0.370 15 F C 1.215 177.025 175.800 0.017 0.000 0.981 15 F CA -0.373 57.636 58.000 0.015 0.000 1.108 15 F CB 0.050 39.060 39.000 0.017 0.000 1.086 15 F HN -0.170 nan 8.300 nan 0.000 0.569 16 G N 1.480 110.382 108.800 0.170 0.000 2.484 16 G HA2 0.096 4.056 3.960 0.000 0.000 0.235 16 G HA3 0.096 4.056 3.960 0.000 0.000 0.235 16 G C 0.847 175.789 174.900 0.071 0.000 1.282 16 G CA -0.391 44.774 45.100 0.108 0.000 0.857 16 G HN 0.044 nan 8.290 nan 0.000 0.571 17 R N 1.067 121.605 120.500 0.063 0.000 2.303 17 R HA -0.048 4.292 4.340 0.000 0.000 0.225 17 R C 0.663 176.981 176.300 0.030 0.000 1.114 17 R CA 1.700 57.828 56.100 0.046 0.000 1.007 17 R CB -0.427 29.900 30.300 0.044 0.000 0.861 17 R HN 0.896 nan 8.270 nan 0.000 0.471 18 D N -2.597 117.820 120.400 0.028 0.000 2.677 18 D HA 0.228 4.868 4.640 0.000 0.000 0.067 18 D C -1.087 175.223 176.300 0.016 0.000 1.494 18 D CA -0.186 53.824 54.000 0.016 0.000 1.022 18 D CB -0.031 40.779 40.800 0.015 0.000 2.897 18 D HN 0.035 nan 8.370 nan 0.000 0.229 19 A N -0.685 122.145 122.820 0.017 0.000 2.488 19 A HA 0.692 5.013 4.320 0.000 0.000 0.298 19 A C -0.445 177.150 177.584 0.019 0.000 1.044 19 A CA 0.141 52.188 52.037 0.016 0.000 0.693 19 A CB 1.223 20.229 19.000 0.010 0.000 1.272 19 A HN 0.784 nan 8.150 nan 0.000 0.402 20 N N 1.138 119.851 118.700 0.021 0.000 2.747 20 N HA -0.160 4.580 4.740 0.000 0.000 0.249 20 N C 0.019 175.543 175.510 0.022 0.000 1.107 20 N CA 1.556 54.617 53.050 0.020 0.000 0.707 20 N CB -0.559 37.937 38.487 0.015 0.000 1.054 20 N HN 0.804 nan 8.380 nan 0.000 0.555 21 D N -1.397 119.020 120.400 0.028 0.000 2.755 21 D HA 0.049 4.689 4.640 0.000 0.000 0.257 21 D C -0.349 175.971 176.300 0.034 0.000 1.291 21 D CA 0.059 54.077 54.000 0.030 0.000 0.836 21 D CB -0.648 40.172 40.800 0.033 0.000 1.059 21 D HN 0.391 nan 8.370 nan 0.000 0.486 22 T N -1.909 112.664 114.554 0.031 0.000 2.708 22 T HA 0.354 4.704 4.350 0.000 0.000 0.271 22 T C 1.210 175.926 174.700 0.026 0.000 0.985 22 T CA 0.505 62.624 62.100 0.031 0.000 1.229 22 T CB 0.682 69.564 68.868 0.024 0.000 0.934 22 T HN 0.417 nan 8.240 nan 0.000 0.522 23 G N 2.083 110.901 108.800 0.030 0.000 3.468 23 G HA2 -0.023 3.937 3.960 0.000 0.000 0.219 23 G HA3 -0.023 3.937 3.960 0.000 0.000 0.219 23 G C 0.221 175.142 174.900 0.035 0.000 0.968 23 G CA -0.075 45.039 45.100 0.024 0.000 0.851 23 G HN 1.120 nan 8.290 nan 0.000 0.524 24 S N 1.613 117.343 115.700 0.050 0.000 2.546 24 S HA 0.345 4.816 4.470 0.000 0.000 0.290 24 S C 2.071 176.716 174.600 0.075 0.000 1.290 24 S CA 1.295 59.536 58.200 0.068 0.000 1.069 24 S CB 0.571 63.816 63.200 0.075 0.000 0.846 24 S HN 0.590 nan 8.310 nan 0.000 0.495 25 T N 4.888 119.503 114.554 0.103 0.000 2.624 25 T HA -0.267 4.083 4.350 0.000 0.000 0.266 25 T C 1.479 176.229 174.700 0.084 0.000 1.050 25 T CA 2.385 64.559 62.100 0.123 0.000 1.163 25 T CB -0.782 68.208 68.868 0.203 0.000 0.861 25 T HN 0.856 nan 8.240 nan 0.000 0.443 26 E N 0.560 120.811 120.200 0.085 0.000 2.038 26 E HA -0.116 4.235 4.350 0.000 0.000 0.195 26 E C 2.468 179.079 176.600 0.017 0.000 1.000 26 E CA 1.318 57.756 56.400 0.064 0.000 0.803 26 E CB -0.566 29.205 29.700 0.119 0.000 0.750 26 E HN 0.304 nan 8.360 nan 0.000 0.448 27 V N 1.843 121.796 119.914 0.064 0.000 2.220 27 V HA -0.374 3.747 4.120 0.000 0.000 0.250 27 V C 2.433 178.520 176.094 -0.012 0.000 1.056 27 V CA 2.257 64.590 62.300 0.055 0.000 1.016 27 V CB -0.858 31.009 31.823 0.072 0.000 0.639 27 V HN 0.308 nan 8.190 nan 0.000 0.446 28 Q N -0.467 119.334 119.800 0.002 0.000 1.998 28 Q HA -0.248 4.092 4.340 0.000 0.000 0.209 28 Q C 2.337 178.311 176.000 -0.042 0.000 1.002 28 Q CA 2.477 58.273 55.803 -0.011 0.000 0.858 28 Q CB -0.744 27.996 28.738 0.003 0.000 0.932 28 Q HN 0.559 nan 8.270 nan 0.000 0.416 29 V N 1.345 121.233 119.914 -0.044 0.000 2.252 29 V HA -0.391 3.729 4.120 0.000 0.000 0.255 29 V C 2.385 178.390 176.094 -0.148 0.000 1.071 29 V CA 2.183 64.441 62.300 -0.070 0.000 1.050 29 V CB -1.288 30.500 31.823 -0.058 0.000 0.654 29 V HN 0.514 nan 8.190 nan 0.000 0.448 30 A N -0.487 122.172 122.820 -0.268 0.000 1.851 30 A HA -0.222 4.098 4.320 0.000 0.000 0.216 30 A C 2.231 179.700 177.584 -0.192 0.000 1.195 30 A CA 2.298 54.084 52.037 -0.418 0.000 0.622 30 A CB -0.726 17.811 19.000 -0.771 0.000 0.831 30 A HN 0.488 nan 8.150 nan 0.000 0.444 31 L N -0.659 120.499 121.223 -0.108 0.000 1.997 31 L HA -0.251 4.089 4.340 0.000 0.000 0.216 31 L C 2.655 179.504 176.870 -0.034 0.000 1.074 31 L CA 1.201 56.016 54.840 -0.042 0.000 0.763 31 L CB -0.601 41.448 42.059 -0.018 0.000 0.890 31 L HN 0.362 nan 8.230 nan 0.000 0.434 32 L N -0.420 120.781 121.223 -0.037 0.000 1.971 32 L HA -0.239 4.101 4.340 0.000 0.000 0.215 32 L C 2.694 179.555 176.870 -0.015 0.000 1.072 32 L CA 2.551 57.379 54.840 -0.020 0.000 0.758 32 L CB -1.953 40.094 42.059 -0.019 0.000 0.889 32 L HN 0.366 nan 8.230 nan 0.000 0.433 33 T N 0.296 114.827 114.554 -0.038 0.000 2.714 33 T HA -0.260 4.091 4.350 0.000 0.000 0.268 33 T C 1.886 176.589 174.700 0.005 0.000 1.036 33 T CA 1.401 63.485 62.100 -0.027 0.000 1.148 33 T CB -0.470 68.359 68.868 -0.065 0.000 0.856 33 T HN 0.464 nan 8.240 nan 0.000 0.462 34 A N 2.084 124.905 122.820 0.002 0.000 1.873 34 A HA -0.277 4.044 4.320 0.000 0.000 0.211 34 A C 2.284 179.913 177.584 0.075 0.000 1.218 34 A CA 2.168 54.228 52.037 0.038 0.000 0.659 34 A CB -1.180 17.834 19.000 0.023 0.000 0.853 34 A HN 0.534 nan 8.150 nan 0.000 0.466 35 Q N -0.557 119.273 119.800 0.049 0.000 2.173 35 Q HA -0.193 4.147 4.340 0.000 0.000 0.208 35 Q C 1.978 178.053 176.000 0.125 0.000 0.989 35 Q CA 1.784 57.627 55.803 0.066 0.000 0.872 35 Q CB -0.501 28.251 28.738 0.024 0.000 0.909 35 Q HN 0.645 nan 8.270 nan 0.000 0.420 36 I N 1.125 121.745 120.570 0.084 0.000 2.113 36 I HA -0.339 3.831 4.170 0.000 0.000 0.242 36 I C 1.895 178.071 176.117 0.098 0.000 1.064 36 I CA 1.739 63.084 61.300 0.075 0.000 1.320 36 I CB -1.186 36.832 38.000 0.031 0.000 1.028 36 I HN 0.409 nan 8.210 nan 0.000 0.406 37 N N -0.958 117.797 118.700 0.092 0.000 2.106 37 N HA -0.225 4.515 4.740 0.000 0.000 0.188 37 N C 2.077 177.667 175.510 0.134 0.000 1.029 37 N CA 0.762 53.866 53.050 0.089 0.000 0.848 37 N CB -0.130 38.397 38.487 0.066 0.000 1.007 37 N HN 0.400 nan 8.380 nan 0.000 0.423 38 H N 1.448 120.559 119.070 0.069 0.000 2.319 38 H HA -0.100 4.456 4.556 0.000 0.000 0.299 38 H C 2.080 177.483 175.328 0.126 0.000 1.092 38 H CA 1.273 57.368 56.048 0.080 0.000 1.302 38 H CB -0.257 29.543 29.762 0.062 0.000 1.373 38 H HN 0.089 nan 8.280 nan 0.000 0.497 39 L N 1.533 123.012 121.223 0.428 0.000 2.137 39 L HA -0.247 4.093 4.340 0.000 0.000 0.213 39 L C 2.832 179.977 176.870 0.458 0.000 1.085 39 L CA 1.579 56.706 54.840 0.479 0.000 0.760 39 L CB -0.738 41.623 42.059 0.504 0.000 0.893 39 L HN 0.386 nan 8.230 nan 0.000 0.434 40 Q N -1.203 118.767 119.800 0.284 0.000 2.112 40 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 40 Q C 2.282 178.368 176.000 0.144 0.000 0.987 40 Q CA 1.470 57.391 55.803 0.197 0.000 0.858 40 Q CB -0.649 28.144 28.738 0.092 0.000 0.905 40 Q HN 0.659 nan 8.270 nan 0.000 0.420 41 G N 0.498 109.342 108.800 0.075 0.000 2.469 41 G HA2 -0.346 3.615 3.960 0.000 0.000 0.220 41 G HA3 -0.346 3.615 3.960 0.000 0.000 0.220 41 G C 1.135 176.088 174.900 0.089 0.000 1.136 41 G CA 1.576 46.687 45.100 0.017 0.000 0.759 41 G HN 0.485 nan 8.290 nan 0.000 0.562 42 H N -0.413 118.686 119.070 0.048 0.000 2.343 42 H HA 0.127 4.684 4.556 0.000 0.000 0.303 42 H C 2.123 177.436 175.328 -0.025 0.000 1.068 42 H CA 1.093 57.126 56.048 -0.025 0.000 1.359 42 H CB -0.569 29.096 29.762 -0.161 0.000 1.402 42 H HN 0.298 nan 8.280 nan 0.000 0.515 43 F N 0.842 120.513 119.950 -0.465 0.000 2.216 43 F HA -0.032 4.495 4.527 0.000 0.000 0.300 43 F C 2.780 178.477 175.800 -0.171 0.000 1.085 43 F CA 0.988 58.725 58.000 -0.438 0.000 1.326 43 F CB -0.506 38.361 39.000 -0.223 0.000 1.027 43 F HN 0.398 nan 8.300 nan 0.000 0.497 44 A N -0.819 122.053 122.820 0.088 0.000 2.076 44 A HA -0.167 4.153 4.320 0.000 0.000 0.220 44 A C 1.084 178.692 177.584 0.039 0.000 1.160 44 A CA 1.139 53.212 52.037 0.060 0.000 0.653 44 A CB -0.557 18.470 19.000 0.046 0.000 0.801 44 A HN 0.420 nan 8.150 nan 0.000 0.455 45 E N -3.326 116.905 120.200 0.051 0.000 2.264 45 E HA 0.462 4.812 4.350 0.000 0.000 0.260 45 E C 0.442 177.121 176.600 0.133 0.000 0.961 45 E CA -0.497 55.939 56.400 0.059 0.000 0.834 45 E CB 0.693 30.460 29.700 0.111 0.000 1.230 45 E HN 0.445 nan 8.360 nan 0.000 0.412 46 H N 1.203 120.232 119.070 -0.069 0.000 4.891 46 H HA -0.348 4.209 4.556 0.000 0.000 0.059 46 H C 0.939 176.216 175.328 -0.085 0.000 0.587 46 H CA 2.122 58.124 56.048 -0.076 0.000 0.970 46 H CB -1.066 28.644 29.762 -0.087 0.000 0.535 46 H HN 0.756 nan 8.280 nan 0.000 0.802 47 K N -2.140 118.290 120.400 0.051 0.000 7.382 47 K HA -0.314 4.006 4.320 0.000 0.000 0.476 47 K C 0.678 177.249 176.600 -0.049 0.000 0.371 47 K CA 2.070 58.385 56.287 0.046 0.000 1.942 47 K CB -1.112 31.412 32.500 0.039 0.000 0.717 47 K HN 0.419 nan 8.250 nan 0.000 0.835 48 K N 1.454 121.778 120.400 -0.127 0.000 2.632 48 K HA -0.045 4.275 4.320 0.000 0.000 0.196 48 K C 0.337 176.681 176.600 -0.426 0.000 1.023 48 K CA 0.631 56.676 56.287 -0.403 0.000 1.098 48 K CB -0.021 32.377 32.500 -0.170 0.000 0.862 48 K HN 0.223 nan 8.250 nan 0.000 0.504 49 D N 1.016 121.312 120.400 -0.175 0.000 3.038 49 D HA -0.029 4.611 4.640 0.000 0.000 0.243 49 D C 1.107 177.491 176.300 0.140 0.000 1.245 49 D CA -0.055 53.932 54.000 -0.021 0.000 0.871 49 D CB -0.052 40.726 40.800 -0.037 0.000 1.089 49 D HN 0.162 nan 8.370 nan 0.000 0.464 50 H N 0.324 119.546 119.070 0.254 0.000 2.272 50 H HA -0.223 4.333 4.556 0.000 0.000 0.289 50 H C 1.394 176.858 175.328 0.228 0.000 1.100 50 H CA 1.867 58.050 56.048 0.224 0.000 1.209 50 H CB -0.638 29.220 29.762 0.161 0.000 1.348 50 H HN 0.496 nan 8.280 nan 0.000 0.481 51 H N 0.164 119.371 119.070 0.229 0.000 2.362 51 H HA -0.113 4.443 4.556 0.000 0.000 0.294 51 H C 2.540 177.963 175.328 0.159 0.000 1.113 51 H CA 1.740 57.878 56.048 0.151 0.000 1.253 51 H CB -0.284 29.539 29.762 0.101 0.000 1.363 51 H HN 0.204 nan 8.280 nan 0.000 0.494 52 S N -0.430 115.463 115.700 0.323 0.000 2.387 52 S HA -0.117 4.354 4.470 0.000 0.000 0.226 52 S C 2.125 177.021 174.600 0.493 0.000 1.026 52 S CA 0.985 59.378 58.200 0.321 0.000 0.972 52 S CB -0.041 63.291 63.200 0.220 0.000 0.814 52 S HN 0.290 nan 8.310 nan 0.000 0.477 53 R N 2.149 122.969 120.500 0.533 0.000 2.096 53 R HA -0.028 4.312 4.340 0.000 0.000 0.240 53 R C 2.293 178.648 176.300 0.091 0.000 1.139 53 R CA 1.438 57.679 56.100 0.235 0.000 0.952 53 R CB -0.422 29.981 30.300 0.173 0.000 0.854 53 R HN 0.137 nan 8.270 nan 0.000 0.436 54 R N -0.465 120.101 120.500 0.110 0.000 2.134 54 R HA -0.150 4.190 4.340 0.000 0.000 0.248 54 R C 2.146 178.477 176.300 0.051 0.000 1.143 54 R CA 1.950 58.080 56.100 0.049 0.000 0.957 54 R CB -1.117 29.204 30.300 0.035 0.000 0.867 54 R HN 0.547 nan 8.270 nan 0.000 0.441 55 G N 1.073 109.932 108.800 0.099 0.000 2.433 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 55 G C 1.446 176.388 174.900 0.070 0.000 1.186 55 G CA 0.635 45.788 45.100 0.087 0.000 0.779 55 G HN 0.295 nan 8.290 nan 0.000 0.543 56 L N 0.058 121.336 121.223 0.092 0.000 2.021 56 L HA -0.088 4.252 4.340 0.000 0.000 0.215 56 L C 2.633 179.476 176.870 -0.046 0.000 1.074 56 L CA 1.661 56.506 54.840 0.007 0.000 0.760 56 L CB -0.625 41.302 42.059 -0.220 0.000 0.889 56 L HN 0.165 nan 8.230 nan 0.000 0.433 57 L N -0.591 120.595 121.223 -0.060 0.000 2.017 57 L HA -0.166 4.174 4.340 0.000 0.000 0.208 57 L C 2.773 179.628 176.870 -0.024 0.000 1.073 57 L CA 1.752 56.561 54.840 -0.053 0.000 0.745 57 L CB -0.796 41.232 42.059 -0.051 0.000 0.894 57 L HN 0.289 nan 8.230 nan 0.000 0.432 58 R N -0.280 120.214 120.500 -0.009 0.000 2.112 58 R HA -0.239 4.101 4.340 0.000 0.000 0.242 58 R C 2.277 178.576 176.300 -0.003 0.000 1.137 58 R CA 2.412 58.510 56.100 -0.004 0.000 0.944 58 R CB -0.284 30.019 30.300 0.005 0.000 0.857 58 R HN 0.408 nan 8.270 nan 0.000 0.435 59 M N -0.712 118.890 119.600 0.003 0.000 2.117 59 M HA -0.119 4.362 4.480 0.000 0.000 0.262 59 M C 2.219 178.517 176.300 -0.003 0.000 1.065 59 M CA 1.548 56.850 55.300 0.003 0.000 1.114 59 M CB -0.747 31.861 32.600 0.013 0.000 1.361 59 M HN -0.051 nan 8.290 nan 0.000 0.408 60 V N 2.059 121.966 119.914 -0.010 0.000 2.220 60 V HA -0.291 3.830 4.120 0.000 0.000 0.246 60 V C 3.061 179.150 176.094 -0.009 0.000 1.049 60 V CA 2.720 65.011 62.300 -0.015 0.000 1.003 60 V CB -1.037 30.767 31.823 -0.031 0.000 0.634 60 V HN 0.757 nan 8.190 nan 0.000 0.444 61 S N -0.453 115.240 115.700 -0.012 0.000 2.370 61 S HA -0.371 4.099 4.470 0.000 0.000 0.226 61 S C 2.011 176.609 174.600 -0.003 0.000 1.033 61 S CA 2.134 60.329 58.200 -0.008 0.000 1.011 61 S CB -0.678 62.515 63.200 -0.011 0.000 0.852 61 S HN 0.673 nan 8.310 nan 0.000 0.457 62 Q N 1.239 121.036 119.800 -0.004 0.000 2.170 62 Q HA -0.167 4.173 4.340 0.000 0.000 0.203 62 Q C 2.472 178.474 176.000 0.004 0.000 0.976 62 Q CA 1.408 57.209 55.803 -0.004 0.000 0.858 62 Q CB -0.145 28.589 28.738 -0.006 0.000 0.907 62 Q HN 0.748 nan 8.270 nan 0.000 0.433 63 R N -0.138 120.365 120.500 0.006 0.000 2.066 63 R HA -0.184 4.156 4.340 0.000 0.000 0.232 63 R C 2.269 178.587 176.300 0.031 0.000 1.131 63 R CA 1.483 57.592 56.100 0.014 0.000 0.955 63 R CB -0.105 30.200 30.300 0.007 0.000 0.851 63 R HN 0.028 nan 8.270 nan 0.000 0.432 64 R N 1.115 121.631 120.500 0.027 0.000 2.103 64 R HA -0.131 4.209 4.340 0.000 0.000 0.234 64 R C 2.007 178.329 176.300 0.038 0.000 1.132 64 R CA 2.359 58.480 56.100 0.035 0.000 0.925 64 R CB -0.259 30.054 30.300 0.021 0.000 0.842 64 R HN 0.259 nan 8.270 nan 0.000 0.430 65 K N 0.061 120.476 120.400 0.025 0.000 2.160 65 K HA -0.163 4.157 4.320 0.000 0.000 0.206 65 K C 1.937 178.573 176.600 0.060 0.000 1.047 65 K CA 1.221 57.525 56.287 0.028 0.000 0.930 65 K CB -0.231 32.273 32.500 0.008 0.000 0.720 65 K HN 0.139 nan 8.250 nan 0.000 0.450 66 L N 0.792 122.052 121.223 0.061 0.000 1.988 66 L HA -0.122 4.218 4.340 0.000 0.000 0.207 66 L C 2.318 179.279 176.870 0.152 0.000 1.071 66 L CA 1.551 56.453 54.840 0.102 0.000 0.744 66 L CB -0.843 41.256 42.059 0.066 0.000 0.893 66 L HN 0.259 nan 8.230 nan 0.000 0.433 67 L N -0.334 120.962 121.223 0.121 0.000 2.012 67 L HA -0.285 4.055 4.340 0.000 0.000 0.210 67 L C 2.235 179.100 176.870 -0.008 0.000 1.073 67 L CA 1.546 56.482 54.840 0.160 0.000 0.748 67 L CB -0.684 41.527 42.059 0.253 0.000 0.891 67 L HN 0.283 nan 8.230 nan 0.000 0.431 68 D N -0.921 119.465 120.400 -0.023 0.000 2.116 68 D HA -0.273 4.367 4.640 0.000 0.000 0.193 68 D C 1.863 178.111 176.300 -0.087 0.000 0.998 68 D CA 1.497 55.433 54.000 -0.106 0.000 0.836 68 D CB -0.280 40.502 40.800 -0.029 0.000 0.951 68 D HN 0.338 nan 8.370 nan 0.000 0.449 69 Y N 1.000 121.248 120.300 -0.086 0.000 2.145 69 Y HA -0.166 4.385 4.550 0.001 0.000 0.286 69 Y C 2.012 177.873 175.900 -0.065 0.000 1.145 69 Y CA 1.051 59.113 58.100 -0.063 0.000 1.148 69 Y CB -0.485 37.956 38.460 -0.031 0.000 0.981 69 Y HN -0.039 nan 8.280 nan 0.000 0.507 70 L N 1.803 122.920 121.223 -0.177 0.000 1.956 70 L HA -0.286 4.054 4.340 0.000 0.000 0.216 70 L C 2.487 179.199 176.870 -0.264 0.000 1.073 70 L CA 2.703 57.416 54.840 -0.212 0.000 0.762 70 L CB -1.429 40.671 42.059 0.068 0.000 0.889 70 L HN 0.423 nan 8.230 nan 0.000 0.433 71 K N 0.241 120.439 120.400 -0.337 0.000 2.127 71 K HA -0.241 4.079 4.320 0.000 0.000 0.208 71 K C 2.021 178.456 176.600 -0.274 0.000 1.047 71 K CA 1.623 57.666 56.287 -0.406 0.000 0.927 71 K CB -0.234 31.696 32.500 -0.950 0.000 0.716 71 K HN 0.433 nan 8.250 nan 0.000 0.450 72 R N 0.285 120.607 120.500 -0.297 0.000 2.070 72 R HA -0.034 4.306 4.340 0.000 0.000 0.233 72 R C 2.363 178.521 176.300 -0.238 0.000 1.137 72 R CA 1.149 57.112 56.100 -0.229 0.000 0.945 72 R CB -0.215 29.971 30.300 -0.191 0.000 0.845 72 R HN 0.100 nan 8.270 nan 0.000 0.430 73 K N 0.164 120.330 120.400 -0.390 0.000 2.432 73 K HA -0.003 4.318 4.320 0.000 0.000 0.196 73 K C -0.002 176.482 176.600 -0.193 0.000 1.038 73 K CA 0.518 56.611 56.287 -0.323 0.000 0.986 73 K CB 0.129 32.307 32.500 -0.536 0.000 0.782 73 K HN 0.190 nan 8.250 nan 0.000 0.485 74 D N -0.370 119.929 120.400 -0.169 0.000 2.329 74 D HA -0.020 4.620 4.640 0.000 0.000 0.217 74 D C 0.693 176.977 176.300 -0.026 0.000 1.317 74 D CA -0.032 53.922 54.000 -0.075 0.000 0.928 74 D CB 0.596 41.365 40.800 -0.052 0.000 1.544 74 D HN -0.313 nan 8.370 nan 0.000 0.499 75 V N 2.553 122.461 119.914 -0.010 0.000 2.392 75 V HA -0.233 3.887 4.120 0.000 0.000 0.249 75 V C 2.706 178.867 176.094 0.112 0.000 1.059 75 V CA 2.341 64.676 62.300 0.058 0.000 1.051 75 V CB -0.827 31.019 31.823 0.038 0.000 0.658 75 V HN 0.626 nan 8.190 nan 0.000 0.455 76 A N 0.585 123.440 122.820 0.058 0.000 1.842 76 A HA -0.282 4.038 4.320 0.000 0.000 0.217 76 A C 2.396 180.017 177.584 0.061 0.000 1.206 76 A CA 2.301 54.367 52.037 0.050 0.000 0.630 76 A CB -0.696 18.321 19.000 0.028 0.000 0.839 76 A HN 0.469 nan 8.150 nan 0.000 0.447 77 R N -2.170 118.367 120.500 0.061 0.000 2.133 77 R HA -0.220 4.120 4.340 0.000 0.000 0.247 77 R C 2.136 178.492 176.300 0.094 0.000 1.151 77 R CA 1.899 58.040 56.100 0.069 0.000 0.971 77 R CB -0.695 29.644 30.300 0.065 0.000 0.866 77 R HN 0.748 nan 8.270 nan 0.000 0.447 78 Y N 2.013 122.307 120.300 -0.009 0.000 2.070 78 Y HA -0.290 4.260 4.550 -0.000 0.000 0.279 78 Y C 2.706 178.607 175.900 0.001 0.000 1.134 78 Y CA 2.204 60.299 58.100 -0.008 0.000 1.113 78 Y CB -0.945 37.501 38.460 -0.024 0.000 0.981 78 Y HN 0.161 nan 8.280 nan 0.000 0.487 79 T N -1.163 113.314 114.554 -0.128 0.000 2.685 79 T HA -0.319 4.032 4.350 0.000 0.000 0.268 79 T C 1.681 176.282 174.700 -0.165 0.000 1.034 79 T CA 2.118 64.091 62.100 -0.213 0.000 1.149 79 T CB -0.705 68.144 68.868 -0.032 0.000 0.860 79 T HN 0.612 nan 8.240 nan 0.000 0.449 80 Q N 0.467 120.223 119.800 -0.073 0.000 2.083 80 Q HA 0.213 4.554 4.340 0.000 0.000 0.198 80 Q C 2.506 178.489 176.000 -0.030 0.000 0.969 80 Q CA 0.966 56.748 55.803 -0.035 0.000 0.838 80 Q CB -0.331 28.410 28.738 0.005 0.000 0.900 80 Q HN 0.485 nan 8.270 nan 0.000 0.436 81 L N 0.951 122.154 121.223 -0.033 0.000 1.990 81 L HA -0.260 4.081 4.340 0.000 0.000 0.213 81 L C 2.225 179.058 176.870 -0.061 0.000 1.072 81 L CA 1.363 56.198 54.840 -0.008 0.000 0.755 81 L CB -0.238 41.821 42.059 -0.000 0.000 0.889 81 L HN 0.264 nan 8.230 nan 0.000 0.432 82 I N -0.214 120.253 120.570 -0.173 0.000 2.185 82 I HA -0.365 3.805 4.170 0.000 0.000 0.246 82 I C 2.507 178.571 176.117 -0.087 0.000 1.088 82 I CA 1.615 62.812 61.300 -0.172 0.000 1.347 82 I CB -0.450 37.372 38.000 -0.296 0.000 1.041 82 I HN 0.397 nan 8.210 nan 0.000 0.415 83 E N 1.750 121.908 120.200 -0.070 0.000 2.049 83 E HA -0.259 4.092 4.350 0.000 0.000 0.198 83 E C 2.199 178.809 176.600 0.017 0.000 1.007 83 E CA 1.771 58.155 56.400 -0.025 0.000 0.809 83 E CB -0.196 29.493 29.700 -0.018 0.000 0.749 83 E HN 0.320 nan 8.360 nan 0.000 0.450 84 R N -0.853 119.685 120.500 0.063 0.000 2.241 84 R HA -0.059 4.281 4.340 0.000 0.000 0.224 84 R C 1.124 177.494 176.300 0.117 0.000 1.101 84 R CA 0.964 57.150 56.100 0.144 0.000 0.995 84 R CB -0.054 30.450 30.300 0.339 0.000 0.870 84 R HN 0.212 nan 8.270 nan 0.000 0.463 85 L N -1.470 119.772 121.223 0.032 0.000 2.858 85 L HA 0.316 4.656 4.340 0.000 0.000 0.251 85 L C 1.112 177.976 176.870 -0.010 0.000 1.149 85 L CA 0.356 55.191 54.840 -0.008 0.000 0.955 85 L CB 0.562 42.578 42.059 -0.071 0.000 1.289 85 L HN 0.189 nan 8.230 nan 0.000 0.542 86 G N 0.699 109.493 108.800 -0.009 0.000 2.337 86 G HA2 -0.295 3.666 3.960 0.000 0.000 0.290 86 G HA3 -0.295 3.666 3.960 0.000 0.000 0.290 86 G C 0.509 175.396 174.900 -0.022 0.000 1.003 86 G CA 0.732 45.824 45.100 -0.014 0.000 0.825 86 G HN 0.308 nan 8.290 nan 0.000 0.509 87 L N -2.363 118.838 121.223 -0.036 0.000 2.540 87 L HA 0.571 4.911 4.340 0.000 0.000 0.215 87 L C 1.657 178.507 176.870 -0.033 0.000 1.204 87 L CA -0.615 54.206 54.840 -0.031 0.000 0.841 87 L CB 0.190 42.228 42.059 -0.035 0.000 1.420 87 L HN 0.251 nan 8.230 nan 0.000 0.519 88 R N 1.152 121.645 120.500 -0.013 0.000 3.205 88 R HA -0.180 4.161 4.340 0.000 0.000 0.249 88 R C -0.638 175.660 176.300 -0.003 0.000 0.937 88 R CA 0.369 56.470 56.100 0.001 0.000 0.641 88 R CB -1.060 29.235 30.300 -0.009 0.000 1.114 88 R HN 0.641 nan 8.270 nan 0.000 0.451 89 R N 0.000 120.500 120.500 -0.001 0.000 2.786 89 R HA 0.000 4.340 4.340 0.000 0.000 0.208 89 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 89 R CB 0.000 30.302 30.300 0.003 0.000 0.687 89 R HN 0.000 nan 8.270 nan 0.000 0.535