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 2zm6_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIG 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.005 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 9 N N 0.844 119.542 118.700 -0.004 0.000 2.459 9 N HA 0.547 5.287 4.740 -0.000 0.000 0.288 9 N C -1.179 174.329 175.510 -0.003 0.000 1.186 9 N CA -0.465 52.583 53.050 -0.003 0.000 0.917 9 N CB 1.437 39.924 38.487 -0.001 0.000 1.219 9 N HN -0.018 nan 8.380 nan 0.000 0.525 10 L N 1.274 122.496 121.223 -0.002 0.000 2.849 10 L HA 0.125 4.465 4.340 -0.000 0.000 0.256 10 L C 0.372 177.243 176.870 0.003 0.000 0.951 10 L CA -0.032 54.807 54.840 -0.001 0.000 1.003 10 L CB 1.149 43.206 42.059 -0.003 0.000 1.408 10 L HN 0.492 nan 8.230 nan 0.000 0.463 11 S N 1.972 117.675 115.700 0.005 0.000 2.584 11 S HA 0.014 4.484 4.470 -0.000 0.000 0.240 11 S C 1.095 175.701 174.600 0.011 0.000 0.975 11 S CA 0.897 59.102 58.200 0.008 0.000 0.949 11 S CB -0.133 63.071 63.200 0.007 0.000 0.761 11 S HN 0.635 nan 8.310 nan 0.000 0.536 12 A N 1.278 124.104 122.820 0.009 0.000 3.016 12 A HA 0.562 4.882 4.320 -0.000 0.000 0.303 12 A C 0.550 178.143 177.584 0.017 0.000 1.507 12 A CA -0.540 51.504 52.037 0.012 0.000 1.196 12 A CB -0.468 18.537 19.000 0.008 0.000 1.169 12 A HN 0.474 nan 8.150 nan 0.000 0.544 13 L N -0.726 120.514 121.223 0.027 0.000 4.117 13 L HA 0.374 4.714 4.340 -0.000 0.000 0.403 13 L C 1.331 178.242 176.870 0.068 0.000 1.051 13 L CA 0.642 55.508 54.840 0.042 0.000 1.521 13 L CB -0.448 41.625 42.059 0.023 0.000 1.894 13 L HN 0.241 nan 8.230 nan 0.000 0.632 14 K N 0.726 121.152 120.400 0.043 0.000 2.127 14 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 14 K C 2.094 178.720 176.600 0.042 0.000 1.047 14 K CA 1.726 58.034 56.287 0.036 0.000 0.927 14 K CB -0.039 32.474 32.500 0.021 0.000 0.716 14 K HN 0.284 nan 8.250 nan 0.000 0.450 15 R N 0.010 120.538 120.500 0.047 0.000 2.103 15 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 15 R C 2.304 178.645 176.300 0.067 0.000 1.142 15 R CA 1.696 57.824 56.100 0.047 0.000 0.960 15 R CB -0.863 29.465 30.300 0.048 0.000 0.858 15 R HN 0.566 nan 8.270 nan 0.000 0.439 16 H N 0.546 119.614 119.070 -0.002 0.000 2.363 16 H HA 0.011 4.567 4.556 -0.000 0.000 0.301 16 H C 1.884 177.211 175.328 -0.002 0.000 1.074 16 H CA 1.228 57.275 56.048 -0.002 0.000 1.354 16 H CB 0.279 30.041 29.762 -0.001 0.000 1.397 16 H HN 0.106 nan 8.280 nan 0.000 0.516 17 R N 0.187 120.719 120.500 0.054 0.000 2.159 17 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 17 R C 2.428 178.700 176.300 -0.047 0.000 1.131 17 R CA 1.640 57.738 56.100 -0.003 0.000 0.982 17 R CB 0.007 30.323 30.300 0.026 0.000 0.868 17 R HN 0.581 nan 8.270 nan 0.000 0.453 18 Q N -0.407 119.371 119.800 -0.036 0.000 2.134 18 Q HA -0.044 4.296 4.340 -0.000 0.000 0.195 18 Q C 2.286 178.246 176.000 -0.067 0.000 0.958 18 Q CA 1.283 57.062 55.803 -0.040 0.000 0.840 18 Q CB 0.109 28.837 28.738 -0.017 0.000 0.918 18 Q HN 0.336 nan 8.270 nan 0.000 0.467 19 S N 1.694 117.343 115.700 -0.084 0.000 2.380 19 S HA -0.224 4.245 4.470 -0.000 0.000 0.229 19 S C 2.019 176.543 174.600 -0.126 0.000 1.043 19 S CA 1.218 59.360 58.200 -0.097 0.000 1.038 19 S CB -0.855 62.289 63.200 -0.093 0.000 0.872 19 S HN 0.271 nan 8.310 nan 0.000 0.456 20 L N 1.255 122.361 121.223 -0.194 0.000 2.013 20 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 20 L C 2.933 179.749 176.870 -0.090 0.000 1.073 20 L CA 1.932 56.677 54.840 -0.158 0.000 0.753 20 L CB -0.649 41.306 42.059 -0.175 0.000 0.890 20 L HN 0.334 nan 8.230 nan 0.000 0.432 21 K N -0.048 120.307 120.400 -0.075 0.000 2.074 21 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 21 K C 2.245 178.819 176.600 -0.043 0.000 1.048 21 K CA 1.638 57.895 56.287 -0.049 0.000 0.926 21 K CB -0.175 32.301 32.500 -0.039 0.000 0.713 21 K HN 0.319 nan 8.250 nan 0.000 0.444 22 R N 0.090 120.561 120.500 -0.047 0.000 2.153 22 R HA -0.024 4.316 4.340 -0.000 0.000 0.218 22 R C 2.348 178.624 176.300 -0.039 0.000 1.072 22 R CA 0.609 56.685 56.100 -0.040 0.000 0.990 22 R CB -0.090 30.187 30.300 -0.039 0.000 0.889 22 R HN 0.140 nan 8.270 nan 0.000 0.452 23 R N 0.813 121.286 120.500 -0.046 0.000 2.070 23 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 23 R C 2.094 178.376 176.300 -0.030 0.000 1.137 23 R CA 1.341 57.418 56.100 -0.039 0.000 0.945 23 R CB -0.295 29.976 30.300 -0.048 0.000 0.845 23 R HN 0.093 nan 8.270 nan 0.000 0.430 24 L N 0.981 122.185 121.223 -0.033 0.000 2.046 24 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 24 L C 2.481 179.338 176.870 -0.021 0.000 1.077 24 L CA 1.771 56.596 54.840 -0.025 0.000 0.747 24 L CB -0.523 41.521 42.059 -0.025 0.000 0.896 24 L HN 0.108 nan 8.230 nan 0.000 0.432 25 R N 0.003 120.488 120.500 -0.024 0.000 2.113 25 R HA -0.204 4.136 4.340 -0.000 0.000 0.231 25 R C 2.136 178.424 176.300 -0.020 0.000 1.129 25 R CA 2.189 58.276 56.100 -0.022 0.000 0.915 25 R CB -0.720 29.565 30.300 -0.025 0.000 0.837 25 R HN 0.410 nan 8.270 nan 0.000 0.430 26 N N 0.827 119.513 118.700 -0.024 0.000 2.037 26 N HA -0.244 4.496 4.740 -0.000 0.000 0.196 26 N C 1.511 177.013 175.510 -0.014 0.000 1.034 26 N CA 1.756 54.792 53.050 -0.023 0.000 0.861 26 N CB -0.495 37.975 38.487 -0.028 0.000 1.039 26 N HN 0.327 nan 8.380 nan 0.000 0.427 27 K N 0.755 121.148 120.400 -0.012 0.000 2.030 27 K HA -0.221 4.099 4.320 -0.000 0.000 0.222 27 K C 1.923 178.520 176.600 -0.005 0.000 1.056 27 K CA 2.085 58.368 56.287 -0.007 0.000 0.957 27 K CB -0.290 32.205 32.500 -0.009 0.000 0.727 27 K HN 0.177 nan 8.250 nan 0.000 0.452 28 A N 0.770 123.586 122.820 -0.007 0.000 1.978 28 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 28 A C 1.893 179.474 177.584 -0.004 0.000 1.170 28 A CA 1.954 53.987 52.037 -0.006 0.000 0.636 28 A CB -0.348 18.648 19.000 -0.007 0.000 0.810 28 A HN 0.429 nan 8.150 nan 0.000 0.448 29 K N -0.174 120.223 120.400 -0.006 0.000 1.991 29 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 29 K C 2.101 178.701 176.600 -0.000 0.000 1.045 29 K CA 1.392 57.676 56.287 -0.004 0.000 0.937 29 K CB -0.198 32.297 32.500 -0.008 0.000 0.720 29 K HN 0.335 nan 8.250 nan 0.000 0.438 30 K N 0.952 121.353 120.400 0.002 0.000 2.020 30 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 30 K C 2.451 179.055 176.600 0.008 0.000 1.050 30 K CA 2.212 58.504 56.287 0.008 0.000 0.929 30 K CB -0.291 32.217 32.500 0.013 0.000 0.714 30 K HN 0.218 nan 8.250 nan 0.000 0.443 31 S N 1.064 116.767 115.700 0.005 0.000 2.370 31 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 31 S C 2.279 176.881 174.600 0.004 0.000 1.033 31 S CA 1.133 59.336 58.200 0.005 0.000 1.011 31 S CB -0.579 62.622 63.200 0.003 0.000 0.852 31 S HN 0.370 nan 8.310 nan 0.000 0.457 32 A N 2.439 125.260 122.820 0.002 0.000 1.884 32 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 32 A C 2.243 179.829 177.584 0.003 0.000 1.197 32 A CA 1.883 53.921 52.037 0.002 0.000 0.637 32 A CB -1.086 17.914 19.000 0.000 0.000 0.827 32 A HN 0.558 nan 8.150 nan 0.000 0.450 33 I N -0.666 119.906 120.570 0.004 0.000 2.099 33 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 33 I C 2.573 178.694 176.117 0.006 0.000 1.066 33 I CA 2.092 63.395 61.300 0.006 0.000 1.324 33 I CB -0.458 37.547 38.000 0.008 0.000 1.037 33 I HN 0.383 nan 8.210 nan 0.000 0.401 34 K N 0.154 120.558 120.400 0.007 0.000 2.032 34 K HA -0.258 4.062 4.320 -0.000 0.000 0.218 34 K C 2.000 178.602 176.600 0.004 0.000 1.054 34 K CA 2.556 58.846 56.287 0.006 0.000 0.941 34 K CB -0.667 31.837 32.500 0.006 0.000 0.720 34 K HN 0.360 nan 8.250 nan 0.000 0.449 35 T N 2.134 116.690 114.554 0.003 0.000 2.635 35 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 35 T C 1.845 176.546 174.700 0.002 0.000 1.040 35 T CA 1.303 63.404 62.100 0.003 0.000 1.156 35 T CB -0.259 68.610 68.868 0.002 0.000 0.863 35 T HN 0.138 nan 8.240 nan 0.000 0.430 36 L N 0.844 122.068 121.223 0.002 0.000 2.042 36 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 36 L C 2.848 179.720 176.870 0.002 0.000 1.076 36 L CA 1.343 56.184 54.840 0.002 0.000 0.749 36 L CB -0.776 41.284 42.059 0.002 0.000 0.893 36 L HN 0.321 nan 8.230 nan 0.000 0.432 37 S N -0.064 115.638 115.700 0.003 0.000 2.338 37 S HA -0.182 4.287 4.470 -0.000 0.000 0.218 37 S C 1.847 176.448 174.600 0.002 0.000 1.032 37 S CA 1.180 59.382 58.200 0.003 0.000 0.999 37 S CB -0.202 63.001 63.200 0.004 0.000 0.905 37 S HN 0.351 nan 8.310 nan 0.000 0.439 38 K N 0.913 121.315 120.400 0.003 0.000 2.281 38 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 38 K C 2.151 178.752 176.600 0.002 0.000 1.046 38 K CA 0.730 57.019 56.287 0.002 0.000 0.938 38 K CB -0.023 32.478 32.500 0.002 0.000 0.737 38 K HN 0.046 nan 8.250 nan 0.000 0.458 39 K N 1.014 121.415 120.400 0.002 0.000 1.995 39 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 39 K C 2.075 178.676 176.600 0.001 0.000 1.041 39 K CA 1.408 57.696 56.287 0.001 0.000 0.942 39 K CB -0.419 32.082 32.500 0.001 0.000 0.731 39 K HN 0.059 nan 8.250 nan 0.000 0.439 40 A N 1.115 123.936 122.820 0.001 0.000 1.958 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 40 A C 2.449 180.034 177.584 0.001 0.000 1.178 40 A CA 2.011 54.049 52.037 0.001 0.000 0.642 40 A CB -0.793 18.207 19.000 0.002 0.000 0.816 40 A HN 0.133 nan 8.150 nan 0.000 0.453 41 V N -0.052 119.863 119.914 0.001 0.000 2.214 41 V HA -0.352 3.768 4.120 -0.000 0.000 0.245 41 V C 2.517 178.612 176.094 0.001 0.000 1.047 41 V CA 2.340 64.640 62.300 0.001 0.000 0.998 41 V CB -1.002 30.822 31.823 0.001 0.000 0.633 41 V HN 0.694 nan 8.190 nan 0.000 0.446 42 Q N -0.583 119.218 119.800 0.001 0.000 2.443 42 Q HA -0.146 4.194 4.340 -0.000 0.000 0.213 42 Q C 2.091 178.091 176.000 0.001 0.000 0.982 42 Q CA 1.077 56.880 55.803 0.001 0.000 0.894 42 Q CB -0.259 28.479 28.738 0.001 0.000 0.947 42 Q HN 0.611 nan 8.270 nan 0.000 0.480 43 L N -0.439 120.784 121.223 0.001 0.000 2.068 43 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 43 L C 2.469 179.340 176.870 0.001 0.000 1.076 43 L CA 0.814 55.655 54.840 0.001 0.000 0.753 43 L CB -0.576 41.483 42.059 0.001 0.000 0.910 43 L HN 0.163 nan 8.230 nan 0.000 0.439 44 A N -0.864 121.956 122.820 0.001 0.000 2.019 44 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 44 A C 2.257 179.841 177.584 0.000 0.000 1.164 44 A CA 1.205 53.243 52.037 0.001 0.000 0.644 44 A CB -0.369 18.632 19.000 0.001 0.000 0.805 44 A HN 0.393 nan 8.150 nan 0.000 0.449 45 Q N -0.212 119.588 119.800 0.000 0.000 2.050 45 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 45 Q C 1.763 177.763 176.000 0.000 0.000 0.980 45 Q CA 1.766 57.569 55.803 0.000 0.000 0.840 45 Q CB -0.239 28.499 28.738 0.000 0.000 0.898 45 Q HN 0.788 nan 8.270 nan 0.000 0.424 46 E N -1.089 119.111 120.200 0.000 0.000 2.347 46 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 46 E C 0.611 177.211 176.600 0.000 0.000 1.008 46 E CA 0.499 56.899 56.400 0.000 0.000 0.852 46 E CB 0.143 29.843 29.700 0.000 0.000 0.783 46 E HN 0.544 nan 8.360 nan 0.000 0.505 47 G N 2.246 111.046 108.800 0.000 0.000 2.165 47 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.226 47 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.226 47 G C -0.039 174.861 174.900 0.000 0.000 1.035 47 G CA -0.116 44.984 45.100 0.000 0.000 0.744 47 G HN 0.135 nan 8.290 nan 0.000 0.501 48 K N 0.549 120.950 120.400 0.000 0.000 2.502 48 K HA 0.530 4.850 4.320 -0.000 0.000 0.244 48 K C 1.965 178.565 176.600 0.000 0.000 1.249 48 K CA 0.174 56.461 56.287 0.000 0.000 1.193 48 K CB 0.358 32.858 32.500 0.000 0.000 1.674 48 K HN 0.462 nan 8.250 nan 0.000 0.302 49 A N 1.739 124.559 122.820 0.000 0.000 1.940 49 A HA -0.303 4.017 4.320 -0.000 0.000 0.221 49 A C 2.065 179.649 177.584 0.000 0.000 1.190 49 A CA 1.907 53.944 52.037 0.000 0.000 0.647 49 A CB -0.217 18.783 19.000 0.000 0.000 0.821 49 A HN 0.701 nan 8.150 nan 0.000 0.457 50 E N -0.588 119.612 120.200 0.000 0.000 1.994 50 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 50 E C 2.000 178.600 176.600 0.000 0.000 0.982 50 E CA 0.920 57.320 56.400 0.000 0.000 0.855 50 E CB -0.244 29.456 29.700 0.000 0.000 0.806 50 E HN 0.594 nan 8.360 nan 0.000 0.495 51 E N 0.171 120.371 120.200 0.000 0.000 2.136 51 E HA -0.342 4.008 4.350 -0.000 0.000 0.202 51 E C 2.021 178.621 176.600 0.001 0.000 1.019 51 E CA 0.982 57.383 56.400 0.000 0.000 0.819 51 E CB -0.334 29.366 29.700 0.000 0.000 0.739 51 E HN 0.404 nan 8.360 nan 0.000 0.458 52 A N 1.514 124.334 122.820 0.001 0.000 1.881 52 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 52 A C 2.295 179.879 177.584 0.001 0.000 1.215 52 A CA 1.972 54.009 52.037 0.001 0.000 0.648 52 A CB -0.991 18.010 19.000 0.001 0.000 0.832 52 A HN 0.200 nan 8.150 nan 0.000 0.455 53 L N -1.272 119.952 121.223 0.001 0.000 2.056 53 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 53 L C 2.541 179.411 176.870 0.001 0.000 1.078 53 L CA 1.735 56.576 54.840 0.001 0.000 0.749 53 L CB -0.617 41.443 42.059 0.001 0.000 0.901 53 L HN 0.338 nan 8.230 nan 0.000 0.433 54 K N 0.295 120.696 120.400 0.001 0.000 2.173 54 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 54 K C 2.035 178.636 176.600 0.001 0.000 1.046 54 K CA 1.500 57.788 56.287 0.001 0.000 0.929 54 K CB -0.167 32.334 32.500 0.000 0.000 0.720 54 K HN 0.348 nan 8.250 nan 0.000 0.453 55 I N 0.273 120.843 120.570 0.001 0.000 2.429 55 I HA -0.194 3.976 4.170 -0.000 0.000 0.247 55 I C 2.523 178.641 176.117 0.001 0.000 1.099 55 I CA 0.450 61.751 61.300 0.001 0.000 1.422 55 I CB -0.134 37.866 38.000 0.001 0.000 1.112 55 I HN 0.240 nan 8.210 nan 0.000 0.430 56 M N 1.072 120.673 119.600 0.001 0.000 2.143 56 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 56 M C 2.367 178.668 176.300 0.002 0.000 1.071 56 M CA 1.990 57.291 55.300 0.002 0.000 1.088 56 M CB -0.205 32.396 32.600 0.002 0.000 1.360 56 M HN 0.110 nan 8.290 nan 0.000 0.404 57 R N 0.135 120.636 120.500 0.001 0.000 2.073 57 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 57 R C 2.217 178.517 176.300 0.001 0.000 1.134 57 R CA 1.814 57.914 56.100 0.001 0.000 0.952 57 R CB -0.363 29.938 30.300 0.001 0.000 0.850 57 R HN 0.428 nan 8.270 nan 0.000 0.433 58 K N 0.208 120.609 120.400 0.001 0.000 2.209 58 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 58 K C 2.026 178.627 176.600 0.002 0.000 1.048 58 K CA 1.134 57.422 56.287 0.001 0.000 0.940 58 K CB -0.051 32.450 32.500 0.001 0.000 0.729 58 K HN 0.181 nan 8.250 nan 0.000 0.451 59 A N 1.553 124.374 122.820 0.002 0.000 1.821 59 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 59 A C 2.009 179.595 177.584 0.003 0.000 1.214 59 A CA 1.614 53.653 52.037 0.003 0.000 0.608 59 A CB -0.809 18.193 19.000 0.003 0.000 0.862 59 A HN 0.385 nan 8.150 nan 0.000 0.448 60 E N -0.131 120.071 120.200 0.003 0.000 2.200 60 E HA -0.305 4.045 4.350 -0.000 0.000 0.211 60 E C 2.107 178.709 176.600 0.004 0.000 1.048 60 E CA 2.066 58.468 56.400 0.004 0.000 0.851 60 E CB -0.249 29.452 29.700 0.003 0.000 0.747 60 E HN 0.578 nan 8.360 nan 0.000 0.462 61 S N -0.248 115.454 115.700 0.003 0.000 2.343 61 S HA -0.159 4.311 4.470 -0.000 0.000 0.219 61 S C 2.071 176.672 174.600 0.002 0.000 1.033 61 S CA 1.376 59.578 58.200 0.002 0.000 1.014 61 S CB -0.456 62.744 63.200 0.001 0.000 0.915 61 S HN 0.428 nan 8.310 nan 0.000 0.435 62 L N 0.817 122.041 121.223 0.002 0.000 2.051 62 L HA -0.181 4.159 4.340 -0.000 0.000 0.214 62 L C 2.427 179.299 176.870 0.003 0.000 1.076 62 L CA 1.693 56.534 54.840 0.002 0.000 0.758 62 L CB -0.645 41.415 42.059 0.002 0.000 0.890 62 L HN 0.443 nan 8.230 nan 0.000 0.433 63 I N -0.605 119.969 120.570 0.005 0.000 2.058 63 I HA -0.356 3.814 4.170 -0.000 0.000 0.235 63 I C 2.291 178.413 176.117 0.008 0.000 1.053 63 I CA 1.668 62.973 61.300 0.009 0.000 1.313 63 I CB -0.572 37.434 38.000 0.010 0.000 1.039 63 I HN 0.275 nan 8.210 nan 0.000 0.396 64 D N 0.806 121.210 120.400 0.006 0.000 2.228 64 D HA -0.194 4.446 4.640 -0.000 0.000 0.203 64 D C 2.124 178.426 176.300 0.003 0.000 0.988 64 D CA 1.210 55.213 54.000 0.005 0.000 0.864 64 D CB 0.072 40.874 40.800 0.005 0.000 0.928 64 D HN 0.330 nan 8.370 nan 0.000 0.469 65 K N 0.135 120.536 120.400 0.001 0.000 2.097 65 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 65 K C 2.081 178.679 176.600 -0.004 0.000 1.050 65 K CA 0.851 57.137 56.287 -0.002 0.000 0.938 65 K CB 0.034 32.533 32.500 -0.002 0.000 0.718 65 K HN -0.006 nan 8.250 nan 0.000 0.442 66 A N 1.164 123.982 122.820 -0.003 0.000 1.968 66 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 66 A C 2.255 179.833 177.584 -0.010 0.000 1.169 66 A CA 1.514 53.547 52.037 -0.008 0.000 0.638 66 A CB -0.425 18.572 19.000 -0.004 0.000 0.812 66 A HN 0.319 nan 8.150 nan 0.000 0.446 67 A N -0.088 122.731 122.820 -0.002 0.000 2.019 67 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 67 A C 2.023 179.604 177.584 -0.005 0.000 1.164 67 A CA 2.234 54.272 52.037 0.001 0.000 0.644 67 A CB -0.349 18.656 19.000 0.010 0.000 0.805 67 A HN 0.417 nan 8.150 nan 0.000 0.449 68 K N 0.071 120.467 120.400 -0.006 0.000 2.057 68 K HA 0.003 4.323 4.320 -0.000 0.000 0.207 68 K C 1.341 177.933 176.600 -0.013 0.000 1.049 68 K CA 1.293 57.575 56.287 -0.007 0.000 0.931 68 K CB -0.755 31.741 32.500 -0.006 0.000 0.714 68 K HN 0.405 nan 8.250 nan 0.000 0.440 69 G N -1.196 107.593 108.800 -0.019 0.000 2.582 69 G HA2 0.110 4.070 3.960 -0.000 0.000 0.232 69 G HA3 0.110 4.070 3.960 -0.000 0.000 0.232 69 G C 0.256 175.132 174.900 -0.040 0.000 1.458 69 G CA 0.156 45.240 45.100 -0.026 0.000 1.062 69 G HN 0.279 nan 8.290 nan 0.000 0.566 70 S N -1.801 113.867 115.700 -0.053 0.000 2.572 70 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 70 S C 1.482 176.009 174.600 -0.121 0.000 0.963 70 S CA 0.739 58.890 58.200 -0.081 0.000 0.939 70 S CB 0.303 63.462 63.200 -0.068 0.000 0.804 70 S HN 0.356 nan 8.310 nan 0.000 0.480 71 T N 1.920 116.419 114.554 -0.092 0.000 2.978 71 T HA 0.289 4.639 4.350 -0.000 0.000 0.262 71 T C 0.475 175.110 174.700 -0.108 0.000 1.063 71 T CA 0.433 62.478 62.100 -0.092 0.000 1.140 71 T CB -0.101 68.740 68.868 -0.045 0.000 0.886 71 T HN 0.329 nan 8.240 nan 0.000 0.470 72 L N 2.397 123.575 121.223 -0.076 0.000 2.337 72 L HA 0.328 4.668 4.340 -0.000 0.000 0.269 72 L C 1.022 177.896 176.870 0.006 0.000 1.018 72 L CA -0.527 54.307 54.840 -0.010 0.000 0.876 72 L CB 0.797 42.872 42.059 0.028 0.000 1.236 72 L HN 0.338 nan 8.230 nan 0.000 0.436 73 H N 2.875 121.945 119.070 -0.000 0.000 2.432 73 H HA -0.328 4.228 4.556 -0.000 0.000 0.279 73 H C 1.164 176.492 175.328 -0.000 0.000 1.137 73 H CA 2.177 58.225 56.048 -0.000 0.000 1.116 73 H CB 0.293 30.055 29.762 0.000 0.000 1.347 73 H HN 0.626 nan 8.280 nan 0.000 0.475 74 K N -2.805 117.663 120.400 0.113 0.000 4.748 74 K HA -0.117 4.203 4.320 -0.000 0.000 0.419 74 K C 1.218 177.846 176.600 0.048 0.000 0.719 74 K CA 0.727 57.049 56.287 0.059 0.000 1.850 74 K CB -0.994 31.535 32.500 0.047 0.000 0.475 74 K HN 0.198 nan 8.250 nan 0.000 0.450 75 N N 1.732 120.461 118.700 0.048 0.000 2.409 75 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 75 N C 1.675 177.202 175.510 0.029 0.000 1.032 75 N CA 0.886 53.953 53.050 0.028 0.000 0.898 75 N CB 0.152 38.649 38.487 0.017 0.000 0.971 75 N HN 0.314 nan 8.380 nan 0.000 0.441 76 A N 2.075 124.927 122.820 0.053 0.000 1.892 76 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 76 A C 2.540 180.151 177.584 0.045 0.000 1.188 76 A CA 1.907 53.977 52.037 0.055 0.000 0.631 76 A CB -0.871 18.216 19.000 0.146 0.000 0.822 76 A HN 0.336 nan 8.150 nan 0.000 0.447 77 A N -0.190 122.658 122.820 0.047 0.000 1.883 77 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 77 A C 2.559 180.155 177.584 0.021 0.000 1.186 77 A CA 2.580 54.636 52.037 0.031 0.000 0.624 77 A CB -1.233 17.782 19.000 0.025 0.000 0.822 77 A HN 1.213 nan 8.150 nan 0.000 0.444 78 A N 0.952 123.784 122.820 0.019 0.000 1.859 78 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 78 A C 2.253 179.842 177.584 0.008 0.000 1.198 78 A CA 2.443 54.487 52.037 0.012 0.000 0.629 78 A CB -0.762 18.244 19.000 0.011 0.000 0.830 78 A HN 0.752 nan 8.150 nan 0.000 0.446 79 R N -0.683 119.821 120.500 0.007 0.000 2.094 79 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 79 R C 2.180 178.483 176.300 0.004 0.000 1.137 79 R CA 1.657 57.758 56.100 0.002 0.000 0.943 79 R CB -0.660 29.637 30.300 -0.005 0.000 0.850 79 R HN 0.474 nan 8.270 nan 0.000 0.433 80 R N 1.053 121.558 120.500 0.008 0.000 2.105 80 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 80 R C 2.292 178.596 176.300 0.007 0.000 1.135 80 R CA 1.928 58.033 56.100 0.009 0.000 0.967 80 R CB -0.257 30.051 30.300 0.014 0.000 0.861 80 R HN 0.409 nan 8.270 nan 0.000 0.442 81 K N -0.145 120.259 120.400 0.008 0.000 2.148 81 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 81 K C 2.205 178.807 176.600 0.004 0.000 1.050 81 K CA 1.159 57.450 56.287 0.006 0.000 0.942 81 K CB 0.054 32.558 32.500 0.006 0.000 0.724 81 K HN 0.013 nan 8.250 nan 0.000 0.446 82 S N 0.692 116.394 115.700 0.003 0.000 2.356 82 S HA -0.003 4.467 4.470 -0.000 0.000 0.219 82 S C 1.687 176.288 174.600 0.001 0.000 1.036 82 S CA 0.713 58.914 58.200 0.002 0.000 0.965 82 S CB 0.007 63.208 63.200 0.001 0.000 0.864 82 S HN 0.240 nan 8.310 nan 0.000 0.471 83 R N 0.622 121.123 120.500 0.001 0.000 2.293 83 R HA 0.025 4.365 4.340 -0.000 0.000 0.219 83 R C 1.998 178.299 176.300 0.001 0.000 1.091 83 R CA 0.577 56.677 56.100 0.000 0.000 1.004 83 R CB -0.268 30.032 30.300 -0.000 0.000 0.865 83 R HN 0.362 nan 8.270 nan 0.000 0.469 84 L N -0.229 120.996 121.223 0.002 0.000 2.194 84 L HA 0.028 4.368 4.340 -0.000 0.000 0.197 84 L C 2.128 178.999 176.870 0.002 0.000 1.106 84 L CA 0.784 55.625 54.840 0.002 0.000 0.785 84 L CB -0.061 42.000 42.059 0.003 0.000 0.960 84 L HN 0.015 nan 8.230 nan 0.000 0.465 85 M N -0.418 119.184 119.600 0.002 0.000 2.089 85 M HA -0.280 4.200 4.480 -0.000 0.000 0.257 85 M C 2.430 178.731 176.300 0.001 0.000 1.071 85 M CA 2.002 57.303 55.300 0.002 0.000 1.096 85 M CB -0.588 32.013 32.600 0.002 0.000 1.330 85 M HN 0.194 nan 8.290 nan 0.000 0.403 86 R N 0.346 120.847 120.500 0.001 0.000 2.083 86 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 86 R C 2.111 178.411 176.300 0.000 0.000 1.137 86 R CA 1.459 57.559 56.100 0.000 0.000 0.951 86 R CB -0.318 29.982 30.300 0.000 0.000 0.851 86 R HN 0.363 nan 8.270 nan 0.000 0.434 87 K N 0.112 120.512 120.400 0.000 0.000 2.442 87 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 87 K C 1.767 178.367 176.600 0.001 0.000 1.044 87 K CA 0.741 57.028 56.287 0.000 0.000 0.948 87 K CB 0.185 32.685 32.500 0.000 0.000 0.762 87 K HN 0.055 nan 8.250 nan 0.000 0.472 88 V N 0.209 120.123 119.914 0.001 0.000 2.403 88 V HA -0.107 4.013 4.120 -0.000 0.000 0.239 88 V C 2.218 178.312 176.094 0.001 0.000 1.041 88 V CA 0.918 63.219 62.300 0.001 0.000 1.051 88 V CB -0.298 31.525 31.823 0.001 0.000 0.704 88 V HN 0.244 nan 8.190 nan 0.000 0.472 89 R N 0.213 120.714 120.500 0.001 0.000 2.136 89 R HA -0.301 4.039 4.340 -0.000 0.000 0.242 89 R C 2.368 178.668 176.300 0.000 0.000 1.131 89 R CA 2.685 58.785 56.100 0.000 0.000 0.937 89 R CB -0.442 29.858 30.300 0.000 0.000 0.863 89 R HN 0.603 nan 8.270 nan 0.000 0.435 90 Q N 0.085 119.885 119.800 0.000 0.000 2.096 90 Q HA -0.228 4.112 4.340 -0.000 0.000 0.208 90 Q C 2.335 178.335 176.000 0.000 0.000 0.993 90 Q CA 2.023 57.826 55.803 0.000 0.000 0.862 90 Q CB -0.284 28.454 28.738 -0.000 0.000 0.915 90 Q HN 0.480 nan 8.270 nan 0.000 0.416 91 L N 0.448 121.671 121.223 0.000 0.000 2.131 91 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 91 L C 1.585 178.455 176.870 0.000 0.000 1.092 91 L CA 0.618 55.458 54.840 0.000 0.000 0.759 91 L CB -0.282 41.777 42.059 0.000 0.000 0.903 91 L HN 0.267 nan 8.230 nan 0.000 0.435 92 L N 0.185 121.408 121.223 0.000 0.000 2.922 92 L HA 0.015 4.355 4.340 -0.000 0.000 0.244 92 L C 1.363 178.233 176.870 0.000 0.000 1.324 92 L CA 0.014 54.854 54.840 0.000 0.000 1.172 92 L CB -0.256 41.803 42.059 0.000 0.000 1.545 92 L HN 0.219 nan 8.230 nan 0.000 0.438 93 E N 0.181 120.381 120.200 0.000 0.000 2.441 93 E HA 0.147 4.497 4.350 -0.000 0.000 0.212 93 E C 1.962 178.562 176.600 0.000 0.000 0.840 93 E CA 0.499 56.899 56.400 0.000 0.000 1.143 93 E CB 0.632 30.332 29.700 0.000 0.000 1.153 93 E HN 0.383 nan 8.360 nan 0.000 0.539 94 A N 1.011 123.831 122.820 0.000 0.000 2.172 94 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 94 A C 1.055 178.639 177.584 0.000 0.000 1.154 94 A CA 1.265 53.302 52.037 0.000 0.000 0.701 94 A CB 0.017 19.017 19.000 0.000 0.000 0.789 94 A HN 0.091 nan 8.150 nan 0.000 0.465 95 A N -1.032 121.788 122.820 0.000 0.000 2.601 95 A HA 0.526 4.846 4.320 -0.000 0.000 0.292 95 A C 0.503 178.087 177.584 0.000 0.000 1.284 95 A CA -0.044 51.994 52.037 0.000 0.000 0.893 95 A CB -0.539 18.461 19.000 0.000 0.000 1.440 95 A HN 1.141 nan 8.150 nan 0.000 0.510 96 G N 0.848 109.648 108.800 0.000 0.000 2.597 96 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 96 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 96 G C 0.861 175.761 174.900 0.000 0.000 1.319 96 G CA 0.576 45.676 45.100 0.000 0.000 1.054 96 G HN 2.587 nan 8.290 nan 0.000 0.583 97 A N -1.060 121.760 122.820 0.000 0.000 2.009 97 A HA -0.013 4.307 4.320 -0.000 0.000 0.247 97 A C -1.896 175.689 177.584 0.000 0.000 1.355 97 A CA 0.236 52.273 52.037 0.000 0.000 0.696 97 A CB -1.695 17.305 19.000 0.000 0.000 1.175 97 A HN 0.862 nan 8.150 nan 0.000 0.279 98 P HA 0.387 nan 4.420 nan 0.000 0.282 98 P C 1.215 178.516 177.300 0.000 0.000 1.274 98 P CA -0.391 62.709 63.100 0.000 0.000 0.770 98 P CB 0.824 32.525 31.700 0.000 0.000 0.867 99 L N 3.563 124.786 121.223 0.000 0.000 1.937 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 99 L C 2.449 179.319 176.870 0.000 0.000 1.077 99 L CA 1.444 56.284 54.840 0.000 0.000 0.758 99 L CB -0.782 41.278 42.059 0.000 0.000 0.888 99 L HN 0.284 nan 8.230 nan 0.000 0.433 100 I N -0.902 119.668 120.570 0.000 0.000 2.070 100 I HA -0.007 4.163 4.170 -0.000 0.000 0.224 100 I C 1.109 177.226 176.117 0.000 0.000 1.049 100 I CA 1.201 62.501 61.300 0.000 0.000 1.334 100 I CB -0.750 37.250 38.000 0.000 0.000 1.095 100 I HN 0.466 nan 8.210 nan 0.000 0.391 101 G N 0.000 108.800 108.800 0.001 0.000 5.446 101 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 101 G CA 0.000 45.100 45.100 0.001 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925