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 3frw_1_H DATA FIRST_RESID 6 DATA SEQUENCE RTEEVDHLFE AILCLKNKEE CYTFFEDVCT INELLSLSQR FEVAKXLTDK DATA SEQUENCE RTYLDISEKT GASTATISRV NRSLNYGNDG YEXVFSRXKE KET 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.297 176.300 -0.006 0.000 0.893 6 R CA 0.000 56.108 56.100 0.014 0.000 0.921 6 R CB 0.000 30.320 30.300 0.034 0.000 0.687 7 T N -2.342 112.194 114.554 -0.030 0.000 2.887 7 T HA 0.319 4.669 4.350 -0.000 0.000 0.292 7 T C 0.828 175.504 174.700 -0.041 0.000 1.087 7 T CA -0.941 61.140 62.100 -0.032 0.000 1.009 7 T CB 2.115 70.960 68.868 -0.038 0.000 1.203 7 T HN 0.469 nan 8.240 nan 0.000 0.518 8 E N 0.123 120.304 120.200 -0.031 0.000 2.204 8 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 8 E C 1.608 178.188 176.600 -0.032 0.000 0.990 8 E CA 0.979 57.360 56.400 -0.031 0.000 0.821 8 E CB 0.124 29.803 29.700 -0.035 0.000 0.750 8 E HN 0.594 nan 8.360 nan 0.000 0.477 9 E N 0.476 120.653 120.200 -0.039 0.000 2.112 9 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 9 E C 2.374 178.928 176.600 -0.077 0.000 0.979 9 E CA 0.512 56.902 56.400 -0.016 0.000 0.814 9 E CB -0.211 29.480 29.700 -0.014 0.000 0.762 9 E HN 0.125 nan 8.360 nan 0.000 0.460 10 V N 2.556 122.365 119.914 -0.174 0.000 2.343 10 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 10 V C 1.818 177.587 176.094 -0.542 0.000 1.051 10 V CA 1.913 63.959 62.300 -0.422 0.000 1.036 10 V CB -0.542 31.019 31.823 -0.437 0.000 0.654 10 V HN 0.096 nan 8.190 nan 0.000 0.451 11 D N -0.841 119.424 120.400 -0.226 0.000 2.116 11 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 11 D C 2.025 178.350 176.300 0.041 0.000 0.998 11 D CA 1.848 55.825 54.000 -0.037 0.000 0.836 11 D CB -0.438 40.380 40.800 0.029 0.000 0.951 11 D HN 0.631 nan 8.370 nan 0.000 0.449 12 H N -0.101 118.916 119.070 -0.088 0.000 2.319 12 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 12 H C 2.295 177.598 175.328 -0.042 0.000 1.092 12 H CA 0.937 56.954 56.048 -0.050 0.000 1.302 12 H CB -0.040 29.692 29.762 -0.049 0.000 1.373 12 H HN 0.053 nan 8.280 nan 0.000 0.497 13 L N 0.491 121.651 121.223 -0.104 0.000 2.042 13 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 13 L C 1.850 178.757 176.870 0.062 0.000 1.076 13 L CA 1.493 56.270 54.840 -0.104 0.000 0.749 13 L CB -0.828 41.148 42.059 -0.139 0.000 0.893 13 L HN 0.159 nan 8.230 nan 0.000 0.432 14 F N 0.213 120.156 119.950 -0.012 0.000 2.186 14 F HA -0.085 4.442 4.527 0.000 0.000 0.299 14 F C 2.562 178.326 175.800 -0.060 0.000 1.090 14 F CA 0.871 58.857 58.000 -0.024 0.000 1.307 14 F CB -1.090 37.908 39.000 -0.002 0.000 1.019 14 F HN 0.168 nan 8.300 nan 0.000 0.489 15 E N 0.360 120.648 120.200 0.146 0.000 2.085 15 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 15 E C 2.466 179.036 176.600 -0.050 0.000 0.994 15 E CA 1.224 57.657 56.400 0.056 0.000 0.801 15 E CB -0.720 29.033 29.700 0.088 0.000 0.743 15 E HN 0.300 nan 8.360 nan 0.000 0.453 16 A N 1.214 123.955 122.820 -0.132 0.000 1.883 16 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 16 A C 2.367 179.686 177.584 -0.440 0.000 1.186 16 A CA 1.376 53.219 52.037 -0.323 0.000 0.624 16 A CB -0.728 18.012 19.000 -0.434 0.000 0.822 16 A HN 0.193 nan 8.150 nan 0.000 0.444 17 I N -0.376 119.999 120.570 -0.325 0.000 2.286 17 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 17 I C 2.144 178.165 176.117 -0.160 0.000 1.115 17 I CA 0.961 62.096 61.300 -0.273 0.000 1.392 17 I CB -0.245 37.763 38.000 0.014 0.000 1.065 17 I HN 0.277 nan 8.210 nan 0.000 0.418 18 L N -0.438 120.726 121.223 -0.100 0.000 2.265 18 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 18 L C 2.294 179.110 176.870 -0.089 0.000 1.117 18 L CA 0.681 55.475 54.840 -0.076 0.000 0.782 18 L CB -0.546 41.488 42.059 -0.042 0.000 0.914 18 L HN 0.394 nan 8.230 nan 0.000 0.441 19 C N -0.497 118.726 119.300 -0.130 0.000 2.539 19 C HA 0.122 4.582 4.460 -0.000 0.000 0.268 19 C C 1.401 176.321 174.990 -0.117 0.000 1.395 19 C CA -0.705 58.243 59.018 -0.116 0.000 1.757 19 C CB -0.898 26.762 27.740 -0.134 0.000 1.851 19 C HN 0.208 nan 8.230 nan 0.000 0.545 20 L N 1.310 122.446 121.223 -0.145 0.000 2.416 20 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 20 L C 0.964 177.804 176.870 -0.049 0.000 1.161 20 L CA 0.497 55.273 54.840 -0.106 0.000 0.845 20 L CB 0.523 42.518 42.059 -0.108 0.000 1.119 20 L HN 0.140 nan 8.230 nan 0.000 0.464 21 K N 1.187 121.573 120.400 -0.024 0.000 2.425 21 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 21 K C -0.473 176.131 176.600 0.007 0.000 1.128 21 K CA -0.002 56.279 56.287 -0.010 0.000 1.000 21 K CB 0.528 33.023 32.500 -0.009 0.000 0.961 21 K HN 0.766 nan 8.250 nan 0.000 0.555 22 N N -1.725 116.988 118.700 0.022 0.000 2.934 22 N HA 0.175 4.915 4.740 -0.000 0.000 0.253 22 N C -0.266 175.280 175.510 0.060 0.000 1.466 22 N CA -0.909 52.163 53.050 0.038 0.000 0.858 22 N CB 0.764 39.277 38.487 0.044 0.000 1.459 22 N HN -0.341 nan 8.380 nan 0.000 0.532 23 K N -0.637 119.808 120.400 0.075 0.000 2.103 23 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 23 K C 0.693 177.424 176.600 0.218 0.000 1.048 23 K CA 1.360 57.709 56.287 0.104 0.000 0.930 23 K CB -0.053 32.531 32.500 0.140 0.000 0.716 23 K HN 0.484 nan 8.250 nan 0.000 0.444 24 E N 0.905 121.231 120.200 0.210 0.000 2.110 24 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 24 E C 1.778 178.503 176.600 0.209 0.000 0.988 24 E CA 1.167 57.710 56.400 0.238 0.000 0.804 24 E CB -0.076 29.703 29.700 0.131 0.000 0.745 24 E HN 0.397 nan 8.360 nan 0.000 0.458 25 E N -0.112 120.171 120.200 0.138 0.000 2.150 25 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 25 E C 2.222 178.914 176.600 0.152 0.000 0.985 25 E CA 0.928 57.396 56.400 0.112 0.000 0.814 25 E CB -0.136 29.596 29.700 0.052 0.000 0.752 25 E HN 0.228 nan 8.360 nan 0.000 0.466 26 C N 0.412 119.811 119.300 0.165 0.000 2.453 26 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 26 C C 2.402 177.549 174.990 0.261 0.000 1.262 26 C CA 0.399 59.577 59.018 0.265 0.000 1.718 26 C CB -1.056 26.764 27.740 0.134 0.000 2.031 26 C HN 0.432 nan 8.230 nan 0.000 0.480 27 Y N 1.604 122.028 120.300 0.206 0.000 2.081 27 Y HA -0.245 4.305 4.550 -0.000 0.000 0.280 27 Y C 2.831 178.812 175.900 0.134 0.000 1.163 27 Y CA 2.240 60.432 58.100 0.152 0.000 1.135 27 Y CB -1.364 37.149 38.460 0.088 0.000 0.970 27 Y HN 0.286 nan 8.280 nan 0.000 0.498 28 T N 0.145 114.858 114.554 0.264 0.000 2.684 28 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 28 T C 1.627 176.404 174.700 0.129 0.000 1.036 28 T CA 1.737 63.936 62.100 0.166 0.000 1.148 28 T CB -0.711 68.237 68.868 0.134 0.000 0.863 28 T HN 0.339 nan 8.240 nan 0.000 0.436 29 F N 0.710 120.635 119.950 -0.042 0.000 2.118 29 F HA 0.127 4.654 4.527 -0.000 0.000 0.293 29 F C 1.687 177.348 175.800 -0.231 0.000 1.102 29 F CA 0.807 58.684 58.000 -0.205 0.000 1.247 29 F CB -0.403 38.363 39.000 -0.389 0.000 1.017 29 F HN 0.061 nan 8.300 nan 0.000 0.475 30 F N 1.136 121.065 119.950 -0.035 0.000 2.325 30 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 30 F C 2.293 178.003 175.800 -0.149 0.000 1.090 30 F CA 1.302 59.206 58.000 -0.160 0.000 1.392 30 F CB -0.729 38.248 39.000 -0.038 0.000 1.053 30 F HN 0.060 nan 8.300 nan 0.000 0.521 31 E N -0.250 120.001 120.200 0.085 0.000 2.274 31 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 31 E C 1.434 178.010 176.600 -0.041 0.000 0.996 31 E CA 0.914 57.344 56.400 0.051 0.000 0.840 31 E CB -0.077 29.685 29.700 0.103 0.000 0.772 31 E HN 0.304 nan 8.360 nan 0.000 0.491 32 D N -0.176 120.145 120.400 -0.132 0.000 2.123 32 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 32 D C 1.910 178.073 176.300 -0.229 0.000 0.976 32 D CA 0.748 54.643 54.000 -0.174 0.000 0.831 32 D CB 0.148 40.827 40.800 -0.202 0.000 0.974 32 D HN -0.007 nan 8.370 nan 0.000 0.469 33 V N 0.108 119.792 119.914 -0.383 0.000 2.649 33 V HA -0.038 4.082 4.120 -0.000 0.000 0.248 33 V C 1.109 177.116 176.094 -0.145 0.000 1.054 33 V CA 0.614 62.709 62.300 -0.342 0.000 1.073 33 V CB 0.124 31.589 31.823 -0.597 0.000 0.699 33 V HN 0.160 nan 8.190 nan 0.000 0.463 34 C N 0.270 119.525 119.300 -0.075 0.000 2.470 34 C HA 0.623 5.083 4.460 -0.000 0.000 0.341 34 C C 1.000 175.989 174.990 -0.001 0.000 1.190 34 C CA -0.721 58.294 59.018 -0.004 0.000 1.904 34 C CB 1.344 29.117 27.740 0.055 0.000 2.354 34 C HN 0.567 nan 8.230 nan 0.000 0.509 35 T N -0.178 114.380 114.554 0.007 0.000 2.868 35 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 35 T C 1.292 176.007 174.700 0.025 0.000 1.028 35 T CA -0.411 61.696 62.100 0.011 0.000 1.059 35 T CB 0.389 69.262 68.868 0.010 0.000 0.991 35 T HN 0.399 nan 8.240 nan 0.000 0.531 36 I N 1.512 122.100 120.570 0.030 0.000 2.208 36 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 36 I C 2.342 178.479 176.117 0.033 0.000 1.097 36 I CA 1.286 62.611 61.300 0.041 0.000 1.363 36 I CB -1.598 36.426 38.000 0.040 0.000 1.051 36 I HN 0.678 nan 8.210 nan 0.000 0.413 37 N N 0.902 119.617 118.700 0.025 0.000 2.188 37 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 37 N C 1.777 177.300 175.510 0.021 0.000 1.018 37 N CA 1.070 54.133 53.050 0.022 0.000 0.858 37 N CB -0.134 38.364 38.487 0.018 0.000 0.989 37 N HN 0.498 nan 8.380 nan 0.000 0.426 38 E N 0.360 120.572 120.200 0.020 0.000 2.077 38 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 38 E C 1.826 178.433 176.600 0.012 0.000 0.989 38 E CA 0.543 56.955 56.400 0.019 0.000 0.800 38 E CB -0.084 29.629 29.700 0.021 0.000 0.746 38 E HN 0.092 nan 8.360 nan 0.000 0.452 39 L N 0.958 122.188 121.223 0.012 0.000 2.046 39 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 39 L C 2.021 178.887 176.870 -0.007 0.000 1.077 39 L CA 1.548 56.381 54.840 -0.011 0.000 0.747 39 L CB -0.385 41.680 42.059 0.010 0.000 0.896 39 L HN 0.132 nan 8.230 nan 0.000 0.432 40 L N -1.368 119.865 121.223 0.018 0.000 2.131 40 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 40 L C 2.377 179.264 176.870 0.027 0.000 1.092 40 L CA 1.176 56.032 54.840 0.026 0.000 0.759 40 L CB -0.670 41.409 42.059 0.033 0.000 0.903 40 L HN 0.221 nan 8.230 nan 0.000 0.435 41 S N 0.131 115.845 115.700 0.023 0.000 2.368 41 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 41 S C 1.981 176.605 174.600 0.040 0.000 1.029 41 S CA 1.014 59.232 58.200 0.030 0.000 0.988 41 S CB -0.264 62.952 63.200 0.027 0.000 0.838 41 S HN 0.295 nan 8.310 nan 0.000 0.462 42 L N 1.156 122.392 121.223 0.022 0.000 2.046 42 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 42 L C 2.766 179.675 176.870 0.065 0.000 1.077 42 L CA 1.237 56.091 54.840 0.024 0.000 0.747 42 L CB -0.668 41.356 42.059 -0.059 0.000 0.896 42 L HN 0.336 nan 8.230 nan 0.000 0.432 43 S N -0.558 115.164 115.700 0.036 0.000 2.368 43 S HA -0.279 4.191 4.470 -0.000 0.000 0.225 43 S C 2.032 176.713 174.600 0.135 0.000 1.030 43 S CA 1.679 59.927 58.200 0.080 0.000 0.999 43 S CB -0.149 63.075 63.200 0.039 0.000 0.844 43 S HN 0.462 nan 8.310 nan 0.000 0.459 44 Q N 0.003 119.854 119.800 0.085 0.000 2.084 44 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 44 Q C 2.320 178.362 176.000 0.071 0.000 0.978 44 Q CA 1.467 57.308 55.803 0.064 0.000 0.844 44 Q CB -0.103 28.657 28.738 0.037 0.000 0.898 44 Q HN 0.469 nan 8.270 nan 0.000 0.426 45 R N -0.629 119.932 120.500 0.102 0.000 2.096 45 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 45 R C 2.016 178.409 176.300 0.154 0.000 1.127 45 R CA 1.624 57.793 56.100 0.115 0.000 0.968 45 R CB -0.385 30.015 30.300 0.166 0.000 0.861 45 R HN 0.292 nan 8.270 nan 0.000 0.440 46 F N 1.360 121.375 119.950 0.108 0.000 2.186 46 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 46 F C 2.196 178.055 175.800 0.099 0.000 1.090 46 F CA 1.519 59.627 58.000 0.180 0.000 1.307 46 F CB -0.103 38.994 39.000 0.163 0.000 1.019 46 F HN 0.030 nan 8.300 nan 0.000 0.489 47 E N -0.389 119.851 120.200 0.066 0.000 2.072 47 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 47 E C 2.236 178.752 176.600 -0.139 0.000 0.985 47 E CA 1.350 57.723 56.400 -0.046 0.000 0.801 47 E CB -0.124 29.589 29.700 0.021 0.000 0.750 47 E HN 0.266 nan 8.360 nan 0.000 0.452 48 V N 1.314 121.155 119.914 -0.121 0.000 2.287 48 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 48 V C 2.468 178.408 176.094 -0.256 0.000 1.053 48 V CA 1.902 64.096 62.300 -0.176 0.000 1.027 48 V CB -0.872 30.858 31.823 -0.155 0.000 0.646 48 V HN 0.448 nan 8.190 nan 0.000 0.447 49 A N -0.109 122.502 122.820 -0.349 0.000 1.892 49 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 49 A C 1.628 179.038 177.584 -0.290 0.000 1.188 49 A CA 1.920 53.664 52.037 -0.488 0.000 0.631 49 A CB -0.393 17.893 19.000 -1.189 0.000 0.822 49 A HN 0.529 nan 8.150 nan 0.000 0.447 53 T N -0.383 114.090 114.554 -0.135 0.000 2.915 53 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 53 T C 0.954 175.583 174.700 -0.118 0.000 1.071 53 T CA 1.529 63.565 62.100 -0.107 0.000 1.132 53 T CB -0.139 68.648 68.868 -0.135 0.000 0.878 53 T HN 0.160 nan 8.240 nan 0.000 0.479 54 D N 1.008 121.318 120.400 -0.149 0.000 2.363 54 D HA 0.070 4.710 4.640 -0.000 0.000 0.226 54 D C 0.656 176.912 176.300 -0.073 0.000 1.020 54 D CA 0.241 54.169 54.000 -0.120 0.000 0.892 54 D CB -0.117 40.600 40.800 -0.138 0.000 0.900 54 D HN 0.413 nan 8.370 nan 0.000 0.531 55 K N 0.294 120.660 120.400 -0.057 0.000 3.117 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.269 55 K C -0.263 176.330 176.600 -0.013 0.000 1.098 55 K CA 0.346 56.619 56.287 -0.022 0.000 0.785 55 K CB -0.851 31.639 32.500 -0.018 0.000 1.242 55 K HN 0.088 nan 8.250 nan 0.000 0.491 56 R N 1.019 121.504 120.500 -0.026 0.000 2.582 56 R HA 0.134 4.474 4.340 -0.000 0.000 0.271 56 R C 1.101 177.425 176.300 0.041 0.000 1.078 56 R CA 0.110 56.204 56.100 -0.011 0.000 1.127 56 R CB 0.063 30.339 30.300 -0.039 0.000 1.038 56 R HN 0.349 nan 8.270 nan 0.000 0.500 57 T N -1.428 113.159 114.554 0.054 0.000 2.856 57 T HA 0.044 4.394 4.350 -0.000 0.000 0.306 57 T C 1.182 175.993 174.700 0.186 0.000 1.062 57 T CA -0.247 61.923 62.100 0.117 0.000 1.083 57 T CB 0.292 69.202 68.868 0.069 0.000 0.984 57 T HN 0.388 nan 8.240 nan 0.000 0.542 58 Y N 0.582 120.871 120.300 -0.020 0.000 2.224 58 Y HA -0.011 4.539 4.550 -0.000 0.000 0.289 58 Y C 2.244 178.134 175.900 -0.016 0.000 1.146 58 Y CA 0.575 58.665 58.100 -0.018 0.000 1.182 58 Y CB -0.818 37.635 38.460 -0.012 0.000 0.983 58 Y HN 0.426 nan 8.280 nan 0.000 0.524 59 L N 0.220 121.532 121.223 0.148 0.000 2.012 59 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 59 L C 2.257 179.150 176.870 0.039 0.000 1.073 59 L CA 1.903 56.787 54.840 0.073 0.000 0.748 59 L CB -1.370 40.718 42.059 0.049 0.000 0.891 59 L HN 0.188 nan 8.230 nan 0.000 0.431 60 D N -0.291 120.129 120.400 0.032 0.000 2.106 60 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 60 D C 2.320 178.613 176.300 -0.012 0.000 0.997 60 D CA 1.430 55.434 54.000 0.006 0.000 0.834 60 D CB -0.035 40.766 40.800 0.001 0.000 0.956 60 D HN 0.357 nan 8.370 nan 0.000 0.448 61 I N 0.033 120.588 120.570 -0.025 0.000 2.226 61 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 61 I C 2.608 178.691 176.117 -0.057 0.000 1.100 61 I CA 0.803 62.061 61.300 -0.070 0.000 1.374 61 I CB -0.254 37.658 38.000 -0.147 0.000 1.057 61 I HN -0.057 nan 8.210 nan 0.000 0.413 62 S N -0.071 115.609 115.700 -0.033 0.000 2.368 62 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 62 S C 1.979 176.574 174.600 -0.009 0.000 1.029 62 S CA 1.430 59.620 58.200 -0.018 0.000 0.988 62 S CB -0.225 62.983 63.200 0.012 0.000 0.838 62 S HN 0.463 nan 8.310 nan 0.000 0.462 63 E N 0.828 121.026 120.200 -0.003 0.000 2.051 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 63 E C 2.013 178.608 176.600 -0.007 0.000 0.991 63 E CA 1.291 57.690 56.400 -0.002 0.000 0.799 63 E CB -0.079 29.621 29.700 0.001 0.000 0.748 63 E HN 0.177 nan 8.360 nan 0.000 0.449 64 K N 0.113 120.504 120.400 -0.014 0.000 2.057 64 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 64 K C 2.030 178.622 176.600 -0.013 0.000 1.050 64 K CA 2.120 58.398 56.287 -0.016 0.000 0.935 64 K CB -0.409 32.075 32.500 -0.026 0.000 0.715 64 K HN 0.277 nan 8.250 nan 0.000 0.439 65 T N -4.395 110.147 114.554 -0.020 0.000 3.044 65 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 65 T C 1.421 176.117 174.700 -0.006 0.000 1.081 65 T CA 0.477 62.569 62.100 -0.015 0.000 1.040 65 T CB 0.218 69.067 68.868 -0.031 0.000 0.962 65 T HN 0.338 nan 8.240 nan 0.000 0.506 66 G N 1.537 110.333 108.800 -0.007 0.000 2.179 66 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.260 66 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.260 66 G C 0.359 175.257 174.900 -0.004 0.000 0.977 66 G CA -0.013 45.086 45.100 -0.001 0.000 0.641 66 G HN 1.245 nan 8.290 nan 0.000 0.533 67 A N 0.617 123.427 122.820 -0.016 0.000 2.440 67 A HA 0.669 4.989 4.320 -0.000 0.000 0.251 67 A C 1.103 178.678 177.584 -0.015 0.000 1.089 67 A CA 0.971 52.995 52.037 -0.022 0.000 0.779 67 A CB 0.270 19.240 19.000 -0.050 0.000 1.022 67 A HN 1.968 nan 8.150 nan 0.000 0.492 68 S N 2.037 117.735 115.700 -0.002 0.000 2.600 68 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 68 S C 1.194 175.804 174.600 0.017 0.000 1.325 68 S CA 0.268 58.476 58.200 0.013 0.000 1.002 68 S CB 0.401 63.613 63.200 0.020 0.000 0.921 68 S HN 0.686 nan 8.310 nan 0.000 0.554 69 T N 1.960 116.549 114.554 0.059 0.000 2.699 69 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 69 T C 2.141 176.900 174.700 0.099 0.000 1.036 69 T CA 1.832 64.007 62.100 0.124 0.000 1.147 69 T CB -0.979 67.975 68.868 0.143 0.000 0.862 69 T HN 0.831 nan 8.240 nan 0.000 0.446 70 A N 1.165 124.022 122.820 0.063 0.000 1.877 70 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 70 A C 2.590 180.194 177.584 0.034 0.000 1.186 70 A CA 2.149 54.217 52.037 0.052 0.000 0.620 70 A CB -1.270 17.752 19.000 0.038 0.000 0.822 70 A HN 0.477 nan 8.150 nan 0.000 0.443 71 T N 0.438 115.001 114.554 0.013 0.000 2.746 71 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 71 T C 1.799 176.477 174.700 -0.037 0.000 1.039 71 T CA 1.578 63.677 62.100 -0.002 0.000 1.142 71 T CB -0.447 68.416 68.868 -0.007 0.000 0.866 71 T HN 0.438 nan 8.240 nan 0.000 0.444 72 I N 1.215 121.728 120.570 -0.095 0.000 2.142 72 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 72 I C 2.722 178.750 176.117 -0.149 0.000 1.078 72 I CA 1.070 62.225 61.300 -0.240 0.000 1.343 72 I CB -0.521 37.146 38.000 -0.555 0.000 1.046 72 I HN 0.191 nan 8.210 nan 0.000 0.405 73 S N 0.604 116.315 115.700 0.019 0.000 2.365 73 S HA -0.218 4.252 4.470 -0.000 0.000 0.225 73 S C 2.050 176.693 174.600 0.072 0.000 1.039 73 S CA 1.385 59.657 58.200 0.120 0.000 1.033 73 S CB -0.420 62.873 63.200 0.155 0.000 0.887 73 S HN 0.381 nan 8.310 nan 0.000 0.447 74 R N 0.416 120.945 120.500 0.049 0.000 2.081 74 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 74 R C 2.309 178.647 176.300 0.064 0.000 1.131 74 R CA 1.338 57.471 56.100 0.054 0.000 0.960 74 R CB -0.737 29.591 30.300 0.048 0.000 0.856 74 R HN 0.268 nan 8.270 nan 0.000 0.436 75 V N 1.676 121.608 119.914 0.030 0.000 2.287 75 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 75 V C 1.978 178.080 176.094 0.013 0.000 1.053 75 V CA 2.061 64.373 62.300 0.019 0.000 1.027 75 V CB -0.691 31.084 31.823 -0.081 0.000 0.646 75 V HN 0.374 nan 8.190 nan 0.000 0.447 76 N N 0.309 119.009 118.700 0.001 0.000 2.104 76 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 76 N C 1.881 177.463 175.510 0.119 0.000 1.024 76 N CA 1.753 54.829 53.050 0.043 0.000 0.853 76 N CB -0.254 38.287 38.487 0.090 0.000 1.008 76 N HN 0.375 nan 8.380 nan 0.000 0.424 77 R N 0.115 120.699 120.500 0.140 0.000 2.081 77 R HA 0.016 4.356 4.340 -0.000 0.000 0.235 77 R C 2.267 178.706 176.300 0.232 0.000 1.131 77 R CA 1.871 58.090 56.100 0.200 0.000 0.960 77 R CB -1.139 29.229 30.300 0.114 0.000 0.856 77 R HN 0.202 nan 8.270 nan 0.000 0.436 78 S N -0.485 115.326 115.700 0.184 0.000 2.355 78 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 78 S C 1.786 176.523 174.600 0.227 0.000 1.031 78 S CA 1.117 59.444 58.200 0.212 0.000 0.993 78 S CB -0.431 62.930 63.200 0.268 0.000 0.859 78 S HN 0.332 nan 8.310 nan 0.000 0.453 79 L N 2.526 123.871 121.223 0.203 0.000 2.043 79 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 79 L C 2.057 178.980 176.870 0.087 0.000 1.075 79 L CA 1.908 56.839 54.840 0.150 0.000 0.752 79 L CB -1.062 41.015 42.059 0.030 0.000 0.891 79 L HN 0.319 nan 8.230 nan 0.000 0.432 80 N N -1.911 116.834 118.700 0.075 0.000 2.148 80 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 80 N C 1.471 176.850 175.510 -0.219 0.000 1.031 80 N CA 1.456 54.462 53.050 -0.075 0.000 0.848 80 N CB -0.245 38.222 38.487 -0.033 0.000 1.005 80 N HN 0.422 nan 8.380 nan 0.000 0.427 81 Y N -0.024 120.307 120.300 0.050 0.000 2.467 81 Y HA 0.398 4.948 4.550 0.000 0.000 0.250 81 Y C 1.671 177.595 175.900 0.039 0.000 1.155 81 Y CA -0.347 57.778 58.100 0.040 0.000 1.249 81 Y CB 0.256 38.738 38.460 0.036 0.000 1.146 81 Y HN -0.050 nan 8.280 nan 0.000 0.524 82 G N 0.024 108.913 108.800 0.149 0.000 2.666 82 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.207 82 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.207 82 G C 0.725 175.655 174.900 0.051 0.000 1.481 82 G CA -0.313 44.848 45.100 0.101 0.000 1.071 82 G HN 0.107 nan 8.290 nan 0.000 0.572 83 N N 0.627 119.338 118.700 0.017 0.000 2.398 83 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 83 N C -0.205 175.293 175.510 -0.019 0.000 1.122 83 N CA 0.386 53.431 53.050 -0.008 0.000 0.866 83 N CB 0.258 38.725 38.487 -0.033 0.000 0.970 83 N HN 0.411 nan 8.380 nan 0.000 0.462 84 D N -1.026 119.371 120.400 -0.004 0.000 2.945 84 D HA -0.137 4.503 4.640 -0.000 0.000 0.225 84 D C 1.201 177.472 176.300 -0.048 0.000 1.158 84 D CA 0.931 54.928 54.000 -0.004 0.000 0.805 84 D CB -1.358 39.438 40.800 -0.006 0.000 1.098 84 D HN 0.444 nan 8.370 nan 0.000 0.426 85 G N -0.927 107.809 108.800 -0.107 0.000 2.403 85 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 85 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 85 G C 1.317 176.061 174.900 -0.259 0.000 1.154 85 G CA 0.457 45.438 45.100 -0.199 0.000 0.784 85 G HN 0.349 nan 8.290 nan 0.000 0.538 86 Y N 0.870 121.023 120.300 -0.245 0.000 2.163 86 Y HA 0.078 4.628 4.550 -0.000 0.000 0.288 86 Y C 1.955 177.392 175.900 -0.772 0.000 1.136 86 Y CA 0.826 58.585 58.100 -0.568 0.000 1.147 86 Y CB -0.393 37.794 38.460 -0.454 0.000 0.987 86 Y HN 0.156 nan 8.280 nan 0.000 0.509 90 F N 2.865 122.891 119.950 0.127 0.000 2.171 90 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 90 F C 2.697 178.527 175.800 0.049 0.000 1.090 90 F CA 2.098 60.147 58.000 0.082 0.000 1.293 90 F CB -1.213 37.805 39.000 0.030 0.000 1.013 90 F HN 0.271 nan 8.300 nan 0.000 0.486 91 S N -0.691 115.134 115.700 0.208 0.000 2.371 91 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 91 S C 1.352 176.006 174.600 0.089 0.000 1.029 91 S CA 0.219 58.491 58.200 0.120 0.000 0.978 91 S CB -0.216 63.031 63.200 0.078 0.000 0.833 91 S HN 0.173 nan 8.310 nan 0.000 0.466 95 E N 1.806 122.030 120.200 0.038 0.000 2.150 95 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 95 E C 1.546 178.160 176.600 0.024 0.000 0.985 95 E CA 1.168 57.584 56.400 0.027 0.000 0.814 95 E CB 0.089 29.803 29.700 0.024 0.000 0.752 95 E HN 0.165 nan 8.360 nan 0.000 0.466 96 K N 1.870 122.286 120.400 0.028 0.000 2.144 96 K HA -0.316 4.003 4.320 -0.000 0.000 0.209 96 K C 1.485 178.097 176.600 0.020 0.000 1.047 96 K CA 1.706 58.007 56.287 0.024 0.000 0.927 96 K CB -0.228 32.290 32.500 0.029 0.000 0.716 96 K HN 0.171 nan 8.250 nan 0.000 0.454 97 E N 0.360 120.573 120.200 0.021 0.000 2.301 97 E HA -0.163 4.187 4.350 -0.000 0.000 0.202 97 E C 0.817 177.425 176.600 0.013 0.000 1.017 97 E CA 1.267 57.676 56.400 0.016 0.000 0.831 97 E CB -0.015 29.694 29.700 0.015 0.000 0.742 97 E HN 0.465 nan 8.360 nan 0.000 0.491 98 T N 0.000 114.562 114.554 0.013 0.000 3.816 98 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 98 T CA 0.000 62.106 62.100 0.010 0.000 1.349 98 T CB 0.000 68.874 68.868 0.009 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658