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 3kse_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYMHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 I N 1.087 121.643 120.570 -0.022 0.000 2.846 2 I HA 0.871 5.041 4.170 -0.000 0.000 0.307 2 I C -2.506 173.601 176.117 -0.017 0.000 1.053 2 I CA -2.382 58.908 61.300 -0.018 0.000 1.050 2 I CB 1.947 39.935 38.000 -0.018 0.000 1.239 2 I HN 0.509 nan 8.210 nan 0.000 0.439 3 P HA 0.134 nan 4.420 nan 0.000 0.261 3 P C 0.748 178.042 177.300 -0.010 0.000 1.183 3 P CA 1.259 64.353 63.100 -0.010 0.000 0.761 3 P CB 0.542 32.238 31.700 -0.007 0.000 0.785 4 G N 2.224 111.020 108.800 -0.008 0.000 2.184 4 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.264 4 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.264 4 G C 0.694 175.587 174.900 -0.012 0.000 0.975 4 G CA -0.086 45.011 45.100 -0.004 0.000 0.642 4 G HN 0.890 nan 8.290 nan 0.000 0.536 5 G N -0.817 107.970 108.800 -0.022 0.000 2.634 5 G HA2 0.589 4.549 3.960 -0.000 0.000 0.255 5 G HA3 0.589 4.549 3.960 -0.000 0.000 0.255 5 G C 0.001 174.873 174.900 -0.046 0.000 1.205 5 G CA -0.479 44.598 45.100 -0.038 0.000 0.884 5 G HN 0.531 nan 8.290 nan 0.000 0.549 6 L N 0.252 121.427 121.223 -0.080 0.000 2.399 6 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 6 L C 1.314 178.139 176.870 -0.075 0.000 1.114 6 L CA -0.035 54.750 54.840 -0.091 0.000 0.804 6 L CB 1.553 43.497 42.059 -0.192 0.000 1.146 6 L HN 0.709 nan 8.230 nan 0.000 0.451 7 S N 0.929 116.588 115.700 -0.067 0.000 2.641 7 S HA 0.312 4.782 4.470 -0.000 0.000 0.261 7 S C 0.121 174.662 174.600 -0.098 0.000 1.257 7 S CA -0.766 57.388 58.200 -0.076 0.000 0.983 7 S CB 0.508 63.657 63.200 -0.084 0.000 0.990 7 S HN 0.518 nan 8.310 nan 0.000 0.572 8 E N 0.241 120.382 120.200 -0.099 0.000 2.392 8 E HA 0.419 4.769 4.350 -0.000 0.000 0.256 8 E C 0.265 176.774 176.600 -0.151 0.000 1.145 8 E CA -0.159 56.180 56.400 -0.102 0.000 0.929 8 E CB 0.784 30.436 29.700 -0.080 0.000 0.998 8 E HN 0.813 nan 8.360 nan 0.000 0.442 9 A N 2.129 124.868 122.820 -0.135 0.000 2.425 9 A HA 0.287 4.607 4.320 -0.000 0.000 0.249 9 A C 0.063 177.534 177.584 -0.189 0.000 1.084 9 A CA 0.126 52.063 52.037 -0.167 0.000 0.781 9 A CB 0.370 19.311 19.000 -0.099 0.000 1.019 9 A HN 0.444 nan 8.150 nan 0.000 0.490 10 K N 1.707 121.936 120.400 -0.286 0.000 2.482 10 K HA 0.500 4.820 4.320 -0.000 0.000 0.257 10 K C -3.019 173.579 176.600 -0.003 0.000 0.969 10 K CA -1.871 54.309 56.287 -0.178 0.000 0.842 10 K CB 2.075 34.419 32.500 -0.260 0.000 1.359 10 K HN 0.347 nan 8.250 nan 0.000 0.441 11 P HA 0.029 nan 4.420 nan 0.000 0.271 11 P C -1.056 176.412 177.300 0.280 0.000 1.218 11 P CA -0.166 63.024 63.100 0.150 0.000 0.780 11 P CB 0.645 32.404 31.700 0.099 0.000 0.901 12 A N 2.267 125.228 122.820 0.235 0.000 2.498 12 A HA 0.430 4.750 4.320 -0.000 0.000 0.239 12 A C 0.670 178.294 177.584 0.066 0.000 1.068 12 A CA 0.466 52.602 52.037 0.164 0.000 0.766 12 A CB -0.615 18.434 19.000 0.081 0.000 1.003 12 A HN 0.620 nan 8.150 nan 0.000 0.497 13 T N -0.334 114.193 114.554 -0.045 0.000 2.949 13 T HA 0.603 4.953 4.350 -0.000 0.000 0.287 13 T C -2.195 172.456 174.700 -0.082 0.000 1.034 13 T CA -1.690 60.384 62.100 -0.043 0.000 1.018 13 T CB 1.327 70.163 68.868 -0.052 0.000 1.135 13 T HN 0.237 nan 8.240 nan 0.000 0.532 14 P HA -0.072 nan 4.420 nan 0.000 0.216 14 P C 1.418 178.658 177.300 -0.100 0.000 1.150 14 P CA 1.020 64.081 63.100 -0.064 0.000 0.837 14 P CB 0.105 31.779 31.700 -0.043 0.000 0.786 15 E N -0.410 119.719 120.200 -0.119 0.000 2.110 15 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 15 E C 1.692 178.149 176.600 -0.239 0.000 0.988 15 E CA 1.051 57.358 56.400 -0.154 0.000 0.804 15 E CB -0.308 29.310 29.700 -0.136 0.000 0.745 15 E HN 0.035 nan 8.360 nan 0.000 0.458 16 I N 1.104 121.497 120.570 -0.295 0.000 2.353 16 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 16 I C 2.486 178.464 176.117 -0.232 0.000 1.119 16 I CA 1.048 62.125 61.300 -0.373 0.000 1.417 16 I CB -1.160 36.531 38.000 -0.515 0.000 1.078 16 I HN 0.270 nan 8.210 nan 0.000 0.421 17 Q N 1.486 121.192 119.800 -0.157 0.000 2.119 17 Q HA -0.181 4.159 4.340 -0.000 0.000 0.201 17 Q C 1.992 177.926 176.000 -0.110 0.000 0.972 17 Q CA 1.601 57.340 55.803 -0.106 0.000 0.847 17 Q CB -0.063 28.633 28.738 -0.069 0.000 0.903 17 Q HN 0.475 nan 8.270 nan 0.000 0.433 18 E N -0.195 119.932 120.200 -0.123 0.000 2.077 18 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 18 E C 1.960 178.478 176.600 -0.136 0.000 0.989 18 E CA 1.331 57.663 56.400 -0.113 0.000 0.800 18 E CB -0.164 29.471 29.700 -0.108 0.000 0.746 18 E HN 0.446 nan 8.360 nan 0.000 0.452 19 I N 0.575 121.025 120.570 -0.199 0.000 2.226 19 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 19 I C 2.300 178.322 176.117 -0.158 0.000 1.100 19 I CA 0.714 61.878 61.300 -0.227 0.000 1.374 19 I CB -0.127 37.634 38.000 -0.398 0.000 1.057 19 I HN -0.003 nan 8.210 nan 0.000 0.413 20 V N 0.743 120.573 119.914 -0.139 0.000 2.261 20 V HA -0.304 3.815 4.120 -0.000 0.000 0.246 20 V C 2.041 178.090 176.094 -0.076 0.000 1.047 20 V CA 2.062 64.306 62.300 -0.093 0.000 1.015 20 V CB -0.681 31.096 31.823 -0.077 0.000 0.642 20 V HN 0.398 nan 8.190 nan 0.000 0.446 21 D N -0.047 120.310 120.400 -0.071 0.000 2.178 21 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 21 D C 2.220 178.490 176.300 -0.049 0.000 0.980 21 D CA 1.142 55.111 54.000 -0.053 0.000 0.842 21 D CB -0.217 40.553 40.800 -0.049 0.000 0.948 21 D HN 0.442 nan 8.370 nan 0.000 0.472 22 K N 0.235 120.598 120.400 -0.062 0.000 2.155 22 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 22 K C 1.949 178.525 176.600 -0.040 0.000 1.052 22 K CA 0.834 57.090 56.287 -0.052 0.000 0.948 22 K CB 0.240 32.700 32.500 -0.067 0.000 0.728 22 K HN 0.168 nan 8.250 nan 0.000 0.448 23 V N -1.730 118.157 119.914 -0.046 0.000 3.647 23 V HA 0.090 4.210 4.120 -0.000 0.000 0.279 23 V C 1.850 177.928 176.094 -0.027 0.000 1.314 23 V CA 0.400 62.684 62.300 -0.027 0.000 1.125 23 V CB -0.106 31.706 31.823 -0.020 0.000 0.907 23 V HN 0.095 nan 8.190 nan 0.000 0.434 24 K N 1.559 121.937 120.400 -0.036 0.000 2.074 24 K HA -0.143 4.176 4.320 -0.000 0.000 0.209 24 K C -0.212 176.384 176.600 -0.007 0.000 1.048 24 K CA 2.351 58.617 56.287 -0.034 0.000 0.926 24 K CB -1.147 31.341 32.500 -0.021 0.000 0.713 24 K HN 0.463 nan 8.250 nan 0.000 0.444 25 P HA -0.166 nan 4.420 nan 0.000 0.216 25 P C 0.738 178.051 177.300 0.022 0.000 1.150 25 P CA 1.437 64.546 63.100 0.015 0.000 0.837 25 P CB 0.034 31.740 31.700 0.010 0.000 0.786 26 Q N -1.098 118.713 119.800 0.019 0.000 2.079 26 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 26 Q C 2.116 178.137 176.000 0.035 0.000 0.974 26 Q CA 0.928 56.754 55.803 0.037 0.000 0.840 26 Q CB -0.849 27.917 28.738 0.047 0.000 0.898 26 Q HN 0.189 nan 8.270 nan 0.000 0.430 27 L N 1.355 122.565 121.223 -0.022 0.000 2.083 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 27 L C 1.819 178.667 176.870 -0.035 0.000 1.083 27 L CA 1.799 56.560 54.840 -0.131 0.000 0.752 27 L CB -0.140 41.740 42.059 -0.299 0.000 0.899 27 L HN 0.143 nan 8.230 nan 0.000 0.433 28 E N -0.845 119.384 120.200 0.049 0.000 2.152 28 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 28 E C 1.959 178.605 176.600 0.077 0.000 0.983 28 E CA 1.080 57.549 56.400 0.114 0.000 0.818 28 E CB -0.028 29.727 29.700 0.092 0.000 0.758 28 E HN 0.655 nan 8.360 nan 0.000 0.467 29 E N 1.519 121.756 120.200 0.062 0.000 2.072 29 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 29 E C 1.741 178.392 176.600 0.084 0.000 0.982 29 E CA 0.945 57.382 56.400 0.061 0.000 0.803 29 E CB 0.198 29.930 29.700 0.054 0.000 0.755 29 E HN 0.062 nan 8.360 nan 0.000 0.453 30 K N -0.243 120.225 120.400 0.113 0.000 2.103 30 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 30 K C 2.225 178.942 176.600 0.195 0.000 1.052 30 K CA 1.664 58.058 56.287 0.178 0.000 0.945 30 K CB -0.018 32.665 32.500 0.304 0.000 0.722 30 K HN 0.250 nan 8.250 nan 0.000 0.443 31 T N -1.880 112.764 114.554 0.151 0.000 3.081 31 T HA 0.015 4.364 4.350 -0.000 0.000 0.255 31 T C 0.718 175.485 174.700 0.111 0.000 1.113 31 T CA 0.327 62.523 62.100 0.161 0.000 1.082 31 T CB -0.116 68.849 68.868 0.161 0.000 0.939 31 T HN 0.144 nan 8.240 nan 0.000 0.506 32 N N 1.107 119.858 118.700 0.085 0.000 2.741 32 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 32 N C -0.465 175.051 175.510 0.009 0.000 1.115 32 N CA 1.129 54.206 53.050 0.045 0.000 0.724 32 N CB -1.168 37.342 38.487 0.039 0.000 1.090 32 N HN 0.896 nan 8.380 nan 0.000 0.558 33 E N -0.951 119.250 120.200 0.002 0.000 2.369 33 E HA 0.542 4.892 4.350 -0.000 0.000 0.270 33 E C -0.552 175.926 176.600 -0.203 0.000 0.909 33 E CA -0.451 55.868 56.400 -0.134 0.000 0.775 33 E CB 1.131 30.710 29.700 -0.202 0.000 1.270 33 E HN 0.273 nan 8.360 nan 0.000 0.445 34 T N -0.377 113.986 114.554 -0.318 0.000 2.859 34 T HA 0.522 4.872 4.350 -0.000 0.000 0.281 34 T C -0.909 173.479 174.700 -0.520 0.000 1.005 34 T CA -0.503 61.447 62.100 -0.249 0.000 1.025 34 T CB 0.492 69.289 68.868 -0.118 0.000 0.977 34 T HN 0.312 nan 8.240 nan 0.000 0.458 35 Y N 0.734 121.005 120.300 -0.048 0.000 2.350 35 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 35 Y C 1.210 177.084 175.900 -0.044 0.000 0.961 35 Y CA -0.990 57.080 58.100 -0.051 0.000 1.100 35 Y CB 1.930 40.350 38.460 -0.065 0.000 1.179 35 Y HN 0.993 nan 8.280 nan 0.000 0.454 36 G N 2.634 111.459 108.800 0.041 0.000 2.781 36 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.157 36 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.157 36 G C -0.377 174.548 174.900 0.042 0.000 1.823 36 G CA -0.346 44.768 45.100 0.024 0.000 0.932 36 G HN 0.491 nan 8.290 nan 0.000 0.398 37 K N -0.054 120.359 120.400 0.021 0.000 2.298 37 K HA 0.441 4.761 4.320 -0.000 0.000 0.280 37 K C -0.644 175.965 176.600 0.014 0.000 1.032 37 K CA 0.008 56.302 56.287 0.012 0.000 0.958 37 K CB 1.232 33.730 32.500 -0.003 0.000 0.978 37 K HN 0.094 nan 8.250 nan 0.000 0.472 38 L N 3.378 124.599 121.223 -0.003 0.000 2.298 38 L HA 0.253 4.593 4.340 -0.000 0.000 0.284 38 L C -0.474 176.378 176.870 -0.030 0.000 1.013 38 L CA -0.403 54.419 54.840 -0.030 0.000 0.824 38 L CB 1.427 43.446 42.059 -0.067 0.000 1.221 38 L HN 0.580 nan 8.230 nan 0.000 0.418 39 E N 2.834 123.016 120.200 -0.030 0.000 2.146 39 E HA 0.455 4.805 4.350 -0.000 0.000 0.282 39 E C -0.305 176.301 176.600 0.009 0.000 0.989 39 E CA -0.498 55.894 56.400 -0.013 0.000 0.799 39 E CB 1.676 31.369 29.700 -0.012 0.000 1.088 39 E HN 0.631 nan 8.360 nan 0.000 0.397 40 A N 3.023 125.849 122.820 0.010 0.000 2.401 40 A HA 0.224 4.544 4.320 -0.000 0.000 0.259 40 A C 0.641 178.268 177.584 0.071 0.000 1.103 40 A CA -0.355 51.704 52.037 0.036 0.000 0.789 40 A CB 0.594 19.592 19.000 -0.003 0.000 1.035 40 A HN 0.569 nan 8.150 nan 0.000 0.491 41 V N 1.525 121.510 119.914 0.119 0.000 2.996 41 V HA 0.202 4.322 4.120 -0.000 0.000 0.235 41 V C 0.678 176.859 176.094 0.146 0.000 1.205 41 V CA 1.331 63.715 62.300 0.140 0.000 1.225 41 V CB -0.108 31.837 31.823 0.203 0.000 0.995 41 V HN 0.930 nan 8.190 nan 0.000 0.484 42 Q N -0.345 119.554 119.800 0.165 0.000 2.482 42 Q HA 0.512 4.852 4.340 -0.000 0.000 0.286 42 Q C -2.125 174.023 176.000 0.246 0.000 1.007 42 Q CA -0.732 55.173 55.803 0.171 0.000 0.801 42 Q CB 2.784 31.568 28.738 0.077 0.000 1.455 42 Q HN 0.381 nan 8.270 nan 0.000 0.398 43 Y N -0.921 119.407 120.300 0.047 0.000 2.624 43 Y HA 0.678 5.228 4.550 -0.000 0.000 0.334 43 Y C -1.963 173.987 175.900 0.084 0.000 1.155 43 Y CA -1.013 57.136 58.100 0.082 0.000 1.046 43 Y CB 1.348 39.882 38.460 0.123 0.000 1.316 43 Y HN 0.552 nan 8.280 nan 0.000 0.457 44 K N 1.139 121.569 120.400 0.049 0.000 2.395 44 K HA 0.774 5.094 4.320 -0.000 0.000 0.247 44 K C -1.077 175.622 176.600 0.164 0.000 0.973 44 K CA -0.892 55.369 56.287 -0.045 0.000 0.828 44 K CB 2.554 35.041 32.500 -0.021 0.000 1.272 44 K HN 0.934 nan 8.250 nan 0.000 0.439 45 T N -1.731 112.852 114.554 0.049 0.000 2.916 45 T HA 0.450 4.799 4.350 -0.000 0.000 0.292 45 T C -1.006 173.701 174.700 0.012 0.000 1.064 45 T CA -0.904 61.199 62.100 0.004 0.000 1.011 45 T CB 1.992 70.808 68.868 -0.087 0.000 1.152 45 T HN 0.548 nan 8.240 nan 0.000 0.510 46 Q N 1.093 120.886 119.800 -0.012 0.000 2.284 46 Q HA 0.525 4.865 4.340 -0.000 0.000 0.269 46 Q C -1.909 174.082 176.000 -0.014 0.000 1.026 46 Q CA -0.806 55.014 55.803 0.029 0.000 0.831 46 Q CB 2.438 31.271 28.738 0.159 0.000 1.322 46 Q HN 0.685 nan 8.270 nan 0.000 0.419 47 V N 4.688 124.596 119.914 -0.011 0.000 2.488 47 V HA 0.328 4.448 4.120 -0.000 0.000 0.277 47 V C 0.669 176.778 176.094 0.025 0.000 1.046 47 V CA 0.035 62.331 62.300 -0.006 0.000 0.986 47 V CB 0.591 32.410 31.823 -0.007 0.000 0.989 47 V HN 0.657 nan 8.190 nan 0.000 0.475 48 V N 2.615 122.563 119.914 0.057 0.000 5.412 48 V HA 0.828 4.947 4.120 -0.000 0.000 0.289 48 V C 0.662 176.812 176.094 0.093 0.000 1.523 48 V CA -0.395 61.949 62.300 0.073 0.000 0.771 48 V CB 1.128 33.002 31.823 0.085 0.000 1.379 48 V HN 0.758 nan 8.190 nan 0.000 0.431 49 A N 0.312 123.207 122.820 0.125 0.000 3.063 49 A HA 0.762 5.082 4.320 -0.000 0.000 0.263 49 A C 0.781 178.516 177.584 0.251 0.000 1.736 49 A CA 0.725 52.845 52.037 0.139 0.000 1.408 49 A CB -1.624 17.442 19.000 0.110 0.000 1.108 49 A HN 2.490 nan 8.150 nan 0.000 0.621 50 G N -0.408 108.484 108.800 0.153 0.000 2.265 50 G HA2 0.278 4.238 3.960 -0.000 0.000 0.246 50 G HA3 0.278 4.238 3.960 -0.000 0.000 0.246 50 G C -0.565 174.357 174.900 0.037 0.000 1.299 50 G CA -0.216 44.919 45.100 0.057 0.000 1.117 50 G HN 0.851 nan 8.290 nan 0.000 0.485 51 T N 1.585 116.091 114.554 -0.080 0.000 2.921 51 T HA 0.634 4.984 4.350 -0.000 0.000 0.297 51 T C -0.745 173.902 174.700 -0.088 0.000 1.013 51 T CA -0.759 61.269 62.100 -0.119 0.000 0.990 51 T CB 1.541 70.244 68.868 -0.276 0.000 1.023 51 T HN 0.580 nan 8.240 nan 0.000 0.447 52 N N 1.630 120.280 118.700 -0.082 0.000 2.430 52 N HA 0.432 5.172 4.740 -0.000 0.000 0.292 52 N C -1.370 173.962 175.510 -0.297 0.000 1.051 52 N CA -0.387 52.593 53.050 -0.118 0.000 0.917 52 N CB 1.150 39.537 38.487 -0.168 0.000 1.164 52 N HN 0.537 nan 8.380 nan 0.000 0.484 53 Y N 1.298 121.492 120.300 -0.177 0.000 2.335 53 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 53 Y C -0.523 175.253 175.900 -0.207 0.000 0.977 53 Y CA -0.674 57.394 58.100 -0.053 0.000 1.114 53 Y CB 0.955 39.405 38.460 -0.017 0.000 1.182 53 Y HN 0.394 nan 8.280 nan 0.000 0.463 54 Y N 4.321 124.729 120.300 0.180 0.000 2.353 54 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 54 Y C -0.269 175.728 175.900 0.162 0.000 0.972 54 Y CA -0.667 57.501 58.100 0.114 0.000 1.157 54 Y CB 0.810 39.284 38.460 0.023 0.000 1.157 54 Y HN 0.367 nan 8.280 nan 0.000 0.495 55 I N 3.951 124.677 120.570 0.261 0.000 2.466 55 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 55 I C -0.502 175.708 176.117 0.155 0.000 1.026 55 I CA -1.115 60.308 61.300 0.204 0.000 1.078 55 I CB 1.933 40.019 38.000 0.144 0.000 1.249 55 I HN 0.431 nan 8.210 nan 0.000 0.429 56 K N 6.813 127.272 120.400 0.097 0.000 2.312 56 K HA 0.527 4.847 4.320 -0.000 0.000 0.287 56 K C -0.823 175.909 176.600 0.220 0.000 1.062 56 K CA -0.392 55.995 56.287 0.168 0.000 0.934 56 K CB 1.022 33.581 32.500 0.099 0.000 1.027 56 K HN 0.550 nan 8.250 nan 0.000 0.478 57 V N 1.656 121.710 119.914 0.233 0.000 2.769 57 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 57 V C -0.753 175.371 176.094 0.050 0.000 1.061 57 V CA -1.169 61.199 62.300 0.114 0.000 0.931 57 V CB 1.645 33.483 31.823 0.026 0.000 1.010 57 V HN 0.858 nan 8.190 nan 0.000 0.433 58 R N 2.538 122.982 120.500 -0.093 0.000 2.393 58 R HA 0.842 5.182 4.340 -0.000 0.000 0.310 58 R C -0.316 175.850 176.300 -0.223 0.000 0.968 58 R CA 0.130 55.977 56.100 -0.422 0.000 0.867 58 R CB 1.641 31.695 30.300 -0.410 0.000 1.124 58 R HN 1.171 nan 8.270 nan 0.000 0.450 59 A N 2.666 125.357 122.820 -0.214 0.000 2.347 59 A HA 0.692 5.012 4.320 -0.000 0.000 0.301 59 A C -0.116 177.434 177.584 -0.057 0.000 1.163 59 A CA -0.493 51.513 52.037 -0.053 0.000 0.860 59 A CB 0.894 19.944 19.000 0.084 0.000 1.367 59 A HN 0.818 nan 8.150 nan 0.000 0.461 60 G N -1.192 107.607 108.800 -0.002 0.000 2.720 60 G HA2 0.336 4.295 3.960 -0.000 0.000 0.237 60 G HA3 0.336 4.295 3.960 -0.000 0.000 0.237 60 G C 0.128 175.013 174.900 -0.026 0.000 1.239 60 G CA 1.194 46.282 45.100 -0.021 0.000 0.847 60 G HN 1.150 nan 8.290 nan 0.000 0.593 61 D N -0.509 119.877 120.400 -0.024 0.000 2.911 61 D HA -0.214 4.426 4.640 -0.000 0.000 0.227 61 D C 0.912 177.204 176.300 -0.014 0.000 1.164 61 D CA 1.159 55.150 54.000 -0.013 0.000 0.782 61 D CB -1.461 39.334 40.800 -0.009 0.000 1.094 61 D HN 0.702 nan 8.370 nan 0.000 0.425 62 N N -0.572 118.102 118.700 -0.044 0.000 2.701 62 N HA -0.261 4.479 4.740 -0.000 0.000 0.252 62 N C -0.377 175.081 175.510 -0.087 0.000 1.002 62 N CA 1.207 54.206 53.050 -0.085 0.000 0.758 62 N CB -0.305 38.184 38.487 0.004 0.000 0.937 62 N HN 0.531 nan 8.380 nan 0.000 0.538 63 K N 0.160 120.503 120.400 -0.095 0.000 2.154 63 K HA 0.267 4.587 4.320 -0.000 0.000 0.264 63 K C -0.538 175.962 176.600 -0.168 0.000 1.008 63 K CA 0.019 56.295 56.287 -0.018 0.000 0.937 63 K CB 0.607 33.123 32.500 0.028 0.000 1.002 63 K HN 0.044 nan 8.250 nan 0.000 0.469 64 Y N 0.879 121.204 120.300 0.041 0.000 2.485 64 Y HA 0.435 4.985 4.550 -0.000 0.000 0.345 64 Y C 0.154 176.075 175.900 0.034 0.000 0.998 64 Y CA -0.748 57.385 58.100 0.056 0.000 1.059 64 Y CB 1.838 40.343 38.460 0.075 0.000 1.234 64 Y HN 0.330 nan 8.280 nan 0.000 0.461 65 M N 1.770 121.492 119.600 0.202 0.000 2.619 65 M HA 0.426 4.906 4.480 -0.000 0.000 0.297 65 M C -1.667 174.842 176.300 0.348 0.000 1.229 65 M CA -0.887 54.499 55.300 0.143 0.000 0.860 65 M CB 2.182 34.795 32.600 0.022 0.000 1.741 65 M HN 0.573 nan 8.290 nan 0.000 0.462 66 H N 2.158 121.325 119.070 0.162 0.000 2.511 66 H HA 0.568 5.124 4.556 -0.000 0.000 0.328 66 H C -1.127 174.416 175.328 0.360 0.000 1.044 66 H CA -0.442 55.766 56.048 0.266 0.000 1.212 66 H CB 0.824 30.777 29.762 0.318 0.000 1.428 66 H HN 0.439 nan 8.280 nan 0.000 0.483 67 L N 2.353 123.828 121.223 0.419 0.000 2.325 67 L HA 0.441 4.781 4.340 -0.000 0.000 0.279 67 L C 0.465 177.522 176.870 0.311 0.000 1.054 67 L CA -0.752 54.308 54.840 0.367 0.000 0.804 67 L CB 1.334 43.496 42.059 0.173 0.000 1.200 67 L HN 0.348 nan 8.230 nan 0.000 0.436 68 K N 2.461 123.003 120.400 0.238 0.000 2.339 68 K HA 0.595 4.915 4.320 -0.000 0.000 0.264 68 K C -1.565 175.004 176.600 -0.052 0.000 0.986 68 K CA -0.490 55.688 56.287 -0.181 0.000 0.866 68 K CB 1.631 33.840 32.500 -0.485 0.000 1.103 68 K HN 0.401 nan 8.250 nan 0.000 0.441 69 V N 5.831 125.714 119.914 -0.053 0.000 2.487 69 V HA 0.358 4.478 4.120 -0.000 0.000 0.298 69 V C -0.812 175.370 176.094 0.146 0.000 1.028 69 V CA -0.888 61.451 62.300 0.064 0.000 0.860 69 V CB 1.213 33.063 31.823 0.044 0.000 0.991 69 V HN 0.724 nan 8.190 nan 0.000 0.427 70 F N 4.971 124.919 119.950 -0.002 0.000 2.405 70 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 70 F C 0.400 176.234 175.800 0.057 0.000 1.121 70 F CA -0.403 57.601 58.000 0.008 0.000 1.112 70 F CB 0.712 39.700 39.000 -0.020 0.000 1.126 70 F HN 0.458 nan 8.300 nan 0.000 0.481 71 K N 5.554 125.720 120.400 -0.390 0.000 2.264 71 K HA 0.307 4.627 4.320 -0.000 0.000 0.277 71 K C -0.314 175.733 176.600 -0.923 0.000 1.067 71 K CA -0.496 55.546 56.287 -0.408 0.000 0.900 71 K CB 0.763 33.245 32.500 -0.031 0.000 1.124 71 K HN 0.729 nan 8.250 nan 0.000 0.469 72 S N 3.346 118.558 115.700 -0.814 0.000 2.580 72 S HA 0.107 4.577 4.470 -0.000 0.000 0.266 72 S C 0.520 174.927 174.600 -0.321 0.000 1.354 72 S CA -0.625 57.160 58.200 -0.692 0.000 1.008 72 S CB 0.388 63.471 63.200 -0.194 0.000 0.898 72 S HN 0.508 nan 8.310 nan 0.000 0.555 73 L N 1.986 123.126 121.223 -0.138 0.000 2.472 73 L HA 0.154 4.494 4.340 -0.000 0.000 0.260 73 L C -1.375 175.469 176.870 -0.044 0.000 1.209 73 L CA -1.583 53.222 54.840 -0.059 0.000 0.817 73 L CB -0.029 42.037 42.059 0.011 0.000 1.106 73 L HN 0.439 nan 8.230 nan 0.000 0.479 74 P HA -0.158 nan 4.420 nan 0.000 0.216 74 P C 1.308 178.601 177.300 -0.011 0.000 1.150 74 P CA 1.387 64.474 63.100 -0.021 0.000 0.843 74 P CB 0.066 31.757 31.700 -0.015 0.000 0.787 75 G N -0.916 107.883 108.800 -0.001 0.000 2.501 75 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.220 75 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.220 75 G C 1.040 175.946 174.900 0.011 0.000 1.114 75 G CA 0.653 45.758 45.100 0.007 0.000 0.757 75 G HN 0.292 nan 8.290 nan 0.000 0.559 76 Q N -0.505 119.300 119.800 0.008 0.000 2.186 76 Q HA 0.269 4.609 4.340 -0.000 0.000 0.241 76 Q C 0.691 176.688 176.000 -0.005 0.000 0.849 76 Q CA -0.371 55.440 55.803 0.014 0.000 1.053 76 Q CB 0.202 28.965 28.738 0.041 0.000 1.146 76 Q HN 0.292 nan 8.270 nan 0.000 0.475 77 N N 1.775 120.467 118.700 -0.013 0.000 2.741 77 N HA -0.270 4.470 4.740 -0.000 0.000 0.251 77 N C -0.927 174.561 175.510 -0.037 0.000 1.112 77 N CA 1.272 54.310 53.050 -0.020 0.000 0.750 77 N CB -0.668 37.812 38.487 -0.013 0.000 1.119 77 N HN 0.554 nan 8.380 nan 0.000 0.561 78 E N -2.141 118.025 120.200 -0.058 0.000 2.722 78 E HA -0.259 4.091 4.350 -0.000 0.000 0.265 78 E C -0.894 175.648 176.600 -0.097 0.000 1.081 78 E CA 0.955 57.301 56.400 -0.091 0.000 0.781 78 E CB -1.343 28.315 29.700 -0.070 0.000 1.372 78 E HN 0.548 nan 8.360 nan 0.000 0.423 79 D N 0.655 121.012 120.400 -0.072 0.000 2.533 79 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 79 D C 0.454 176.715 176.300 -0.066 0.000 1.137 79 D CA 0.595 54.568 54.000 -0.045 0.000 0.867 79 D CB 0.470 41.269 40.800 -0.002 0.000 1.170 79 D HN 0.172 nan 8.370 nan 0.000 0.474 80 L N 2.400 123.596 121.223 -0.046 0.000 2.276 80 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 80 L C -0.239 176.647 176.870 0.026 0.000 1.061 80 L CA -0.686 54.132 54.840 -0.036 0.000 0.807 80 L CB 1.125 43.150 42.059 -0.056 0.000 1.177 80 L HN 0.012 nan 8.230 nan 0.000 0.429 81 V N 4.431 124.396 119.914 0.085 0.000 2.531 81 V HA 0.260 4.380 4.120 -0.000 0.000 0.301 81 V C -0.286 175.886 176.094 0.131 0.000 1.034 81 V CA -0.644 61.733 62.300 0.129 0.000 0.865 81 V CB 2.167 34.116 31.823 0.210 0.000 0.995 81 V HN 0.466 nan 8.190 nan 0.000 0.424 82 L N 5.235 126.522 121.223 0.106 0.000 2.342 82 L HA 0.413 4.753 4.340 -0.000 0.000 0.285 82 L C 1.285 178.238 176.870 0.139 0.000 1.095 82 L CA 0.880 55.795 54.840 0.125 0.000 0.843 82 L CB 1.132 43.268 42.059 0.127 0.000 1.201 82 L HN 0.890 nan 8.230 nan 0.000 0.445 83 T N 0.690 115.312 114.554 0.115 0.000 3.069 83 T HA 0.615 4.965 4.350 -0.000 0.000 0.252 83 T C 0.608 175.349 174.700 0.069 0.000 1.053 83 T CA 0.156 62.296 62.100 0.067 0.000 0.964 83 T CB 0.075 68.948 68.868 0.008 0.000 1.005 83 T HN 0.785 nan 8.240 nan 0.000 0.532 84 G N 0.470 109.359 108.800 0.149 0.000 2.387 84 G HA2 0.528 4.488 3.960 -0.000 0.000 0.294 84 G HA3 0.528 4.488 3.960 -0.000 0.000 0.294 84 G C -2.077 173.051 174.900 0.380 0.000 1.509 84 G CA -0.967 44.230 45.100 0.160 0.000 0.806 84 G HN 0.497 nan 8.290 nan 0.000 0.546 85 Y N -2.232 118.258 120.300 0.316 0.000 2.677 85 Y HA 0.785 5.335 4.550 -0.000 0.000 0.334 85 Y C -0.866 174.939 175.900 -0.159 0.000 1.196 85 Y CA -1.413 56.795 58.100 0.181 0.000 1.059 85 Y CB 1.131 39.648 38.460 0.096 0.000 1.315 85 Y HN 0.559 nan 8.280 nan 0.000 0.455 86 Q N 2.113 121.883 119.800 -0.050 0.000 2.321 86 Q HA 0.649 4.989 4.340 -0.000 0.000 0.270 86 Q C -0.657 175.333 176.000 -0.015 0.000 1.032 86 Q CA -1.236 54.445 55.803 -0.203 0.000 0.784 86 Q CB 3.290 31.767 28.738 -0.435 0.000 1.264 86 Q HN 0.751 nan 8.270 nan 0.000 0.448 87 V N -1.394 118.538 119.914 0.030 0.000 3.234 87 V HA 0.444 4.564 4.120 -0.000 0.000 0.317 87 V C -0.037 176.055 176.094 -0.002 0.000 1.081 87 V CA -0.599 61.729 62.300 0.046 0.000 1.037 87 V CB 1.252 33.138 31.823 0.105 0.000 1.148 87 V HN 0.870 nan 8.190 nan 0.000 0.453 88 D N -0.380 120.036 120.400 0.026 0.000 2.723 88 D HA -0.123 4.517 4.640 -0.000 0.000 0.236 88 D C -0.006 176.290 176.300 -0.006 0.000 1.138 88 D CA 0.880 54.894 54.000 0.023 0.000 0.676 88 D CB -0.770 40.040 40.800 0.017 0.000 1.069 88 D HN 0.729 nan 8.370 nan 0.000 0.430 89 K N 0.580 120.972 120.400 -0.014 0.000 2.090 89 K HA 0.357 4.677 4.320 -0.000 0.000 0.250 89 K C 0.899 177.509 176.600 0.016 0.000 1.004 89 K CA -0.559 55.672 56.287 -0.092 0.000 0.919 89 K CB 0.969 33.286 32.500 -0.305 0.000 1.045 89 K HN 0.031 nan 8.250 nan 0.000 0.471 90 N N 1.279 119.941 118.700 -0.062 0.000 2.489 90 N HA 0.076 4.816 4.740 -0.000 0.000 0.284 90 N C 0.967 176.263 175.510 -0.356 0.000 1.158 90 N CA -0.319 52.669 53.050 -0.102 0.000 0.965 90 N CB 1.532 39.974 38.487 -0.075 0.000 1.195 90 N HN 0.467 nan 8.380 nan 0.000 0.506 91 K N 0.514 120.519 120.400 -0.659 0.000 2.044 91 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 91 K C -0.033 176.313 176.600 -0.425 0.000 1.049 91 K CA 1.624 57.281 56.287 -1.050 0.000 0.927 91 K CB 0.126 32.234 32.500 -0.653 0.000 0.713 91 K HN 0.422 nan 8.250 nan 0.000 0.443 92 D N 1.072 121.343 120.400 -0.214 0.000 2.339 92 D HA 0.012 4.651 4.640 -0.000 0.000 0.217 92 D C -0.490 175.788 176.300 -0.038 0.000 1.050 92 D CA 0.198 54.140 54.000 -0.098 0.000 0.856 92 D CB -0.050 40.712 40.800 -0.064 0.000 0.922 92 D HN 0.207 nan 8.370 nan 0.000 0.518 93 D N 1.633 122.020 120.400 -0.022 0.000 2.472 93 D HA -0.042 4.598 4.640 -0.000 0.000 0.237 93 D C 0.639 177.029 176.300 0.150 0.000 1.141 93 D CA 0.388 54.422 54.000 0.057 0.000 0.875 93 D CB 0.890 41.709 40.800 0.032 0.000 1.192 93 D HN 0.108 nan 8.370 nan 0.000 0.450 94 E N 1.515 121.784 120.200 0.114 0.000 2.392 94 E HA 0.081 4.431 4.350 -0.000 0.000 0.264 94 E C -0.344 176.349 176.600 0.155 0.000 1.024 94 E CA -0.476 55.979 56.400 0.091 0.000 0.903 94 E CB 0.568 30.294 29.700 0.044 0.000 0.963 94 E HN 0.339 nan 8.360 nan 0.000 0.432 95 L N 4.732 125.969 121.223 0.023 0.000 2.325 95 L HA 0.173 4.512 4.340 -0.000 0.000 0.284 95 L C 0.178 177.038 176.870 -0.016 0.000 1.089 95 L CA -0.043 54.773 54.840 -0.040 0.000 0.836 95 L CB 0.557 42.540 42.059 -0.127 0.000 1.184 95 L HN 0.595 nan 8.230 nan 0.000 0.444 96 T N 0.008 114.604 114.554 0.071 0.000 2.908 96 T HA 0.628 4.978 4.350 -0.000 0.000 0.290 96 T C 0.287 174.919 174.700 -0.113 0.000 1.034 96 T CA -0.738 61.340 62.100 -0.035 0.000 1.010 96 T CB 1.805 70.698 68.868 0.042 0.000 1.068 96 T HN 0.516 nan 8.240 nan 0.000 0.481 97 G N 0.988 109.594 108.800 -0.322 0.000 2.544 97 G HA2 0.533 4.493 3.960 -0.000 0.000 0.242 97 G HA3 0.533 4.493 3.960 -0.000 0.000 0.242 97 G C -0.690 174.228 174.900 0.030 0.000 1.247 97 G CA -0.603 44.219 45.100 -0.463 0.000 0.840 97 G HN 0.962 nan 8.290 nan 0.000 0.578 98 F N 0.000 120.027 119.950 0.128 0.000 2.286 98 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 98 F CA 0.000 58.074 58.000 0.123 0.000 1.383 98 F CB 0.000 39.071 39.000 0.118 0.000 1.145 98 F HN 0.000 nan 8.300 nan 0.000 0.574