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 3l71_1_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.603 176.600 0.005 0.000 1.382 12 E CA 0.000 56.403 56.400 0.005 0.000 0.976 12 E CB 0.000 29.704 29.700 0.006 0.000 0.812 13 L N 1.497 122.723 121.223 0.006 0.000 2.341 13 L HA 0.734 5.074 4.340 0.000 0.000 0.267 13 L C -0.832 176.043 176.870 0.008 0.000 1.009 13 L CA -1.205 53.638 54.840 0.006 0.000 0.819 13 L CB 2.130 44.191 42.059 0.004 0.000 1.323 13 L HN 0.317 nan 8.230 nan 0.000 0.425 14 V N 0.092 120.011 119.914 0.009 0.000 2.540 14 V HA 0.264 4.384 4.120 0.000 0.000 0.302 14 V C -0.787 175.316 176.094 0.014 0.000 1.035 14 V CA -0.615 61.692 62.300 0.013 0.000 0.873 14 V CB 1.910 33.741 31.823 0.013 0.000 0.992 14 V HN 0.614 nan 8.190 nan 0.000 0.428 15 D N 7.165 127.576 120.400 0.018 0.000 2.339 15 D HA 0.263 4.903 4.640 0.000 0.000 0.241 15 D C -1.059 175.258 176.300 0.028 0.000 1.183 15 D CA -2.054 51.958 54.000 0.021 0.000 0.859 15 D CB 1.936 42.750 40.800 0.024 0.000 1.067 15 D HN 0.251 nan 8.370 nan 0.000 0.484 16 P HA -0.219 nan 4.420 nan 0.000 0.218 16 P C 1.648 178.975 177.300 0.045 0.000 1.146 16 P CA 0.420 63.540 63.100 0.034 0.000 0.820 16 P CB 0.433 32.153 31.700 0.034 0.000 0.778 17 L N 1.112 122.364 121.223 0.049 0.000 1.970 17 L HA -0.155 4.185 4.340 0.000 0.000 0.212 17 L C 2.495 179.395 176.870 0.050 0.000 1.071 17 L CA 3.117 57.989 54.840 0.053 0.000 0.751 17 L CB -1.944 40.146 42.059 0.052 0.000 0.889 17 L HN 0.069 nan 8.230 nan 0.000 0.432 18 T N -4.658 109.924 114.554 0.046 0.000 2.759 18 T HA -0.188 4.162 4.350 0.000 0.000 0.269 18 T C 1.785 176.518 174.700 0.055 0.000 1.042 18 T CA 1.831 63.960 62.100 0.048 0.000 1.140 18 T CB -1.268 67.624 68.868 0.042 0.000 0.864 18 T HN 0.410 nan 8.240 nan 0.000 0.455 19 T N 2.352 116.936 114.554 0.050 0.000 2.674 19 T HA 0.095 4.445 4.350 0.000 0.000 0.265 19 T C 1.931 176.678 174.700 0.079 0.000 1.039 19 T CA 1.426 63.559 62.100 0.055 0.000 1.150 19 T CB -0.477 68.413 68.868 0.037 0.000 0.864 19 T HN 0.410 nan 8.240 nan 0.000 0.427 20 I N 0.558 121.174 120.570 0.076 0.000 2.614 20 I HA -0.120 4.050 4.170 0.000 0.000 0.258 20 I C 2.745 178.932 176.117 0.115 0.000 1.189 20 I CA 0.841 62.206 61.300 0.109 0.000 1.462 20 I CB -0.317 37.733 38.000 0.085 0.000 1.092 20 I HN 0.104 nan 8.210 nan 0.000 0.442 21 R N 1.025 121.573 120.500 0.080 0.000 2.075 21 R HA -0.128 4.212 4.340 0.000 0.000 0.232 21 R C 2.035 178.382 176.300 0.078 0.000 1.126 21 R CA 1.278 57.415 56.100 0.062 0.000 0.963 21 R CB -0.331 30.005 30.300 0.060 0.000 0.858 21 R HN 0.522 nan 8.270 nan 0.000 0.435 22 E N -0.457 119.799 120.200 0.094 0.000 2.017 22 E HA -0.238 4.112 4.350 0.000 0.000 0.193 22 E C 1.956 178.614 176.600 0.096 0.000 0.997 22 E CA 1.452 57.908 56.400 0.094 0.000 0.804 22 E CB -0.443 29.310 29.700 0.088 0.000 0.757 22 E HN 0.430 nan 8.360 nan 0.000 0.448 23 H N 0.500 119.590 119.070 0.034 0.000 2.357 23 H HA -0.170 4.386 4.556 0.000 0.000 0.296 23 H C 1.909 177.252 175.328 0.026 0.000 1.108 23 H CA 1.963 58.028 56.048 0.028 0.000 1.273 23 H CB -0.417 29.358 29.762 0.023 0.000 1.367 23 H HN 0.161 nan 8.280 nan 0.000 0.498 24 c N 0.496 119.028 118.600 -0.114 0.000 2.450 24 c HA -0.009 4.561 4.570 0.000 0.000 0.279 24 c C 2.436 176.465 174.090 -0.102 0.000 1.335 24 c CA 0.905 57.133 56.329 -0.168 0.000 1.749 24 c CB -0.591 41.884 42.510 -0.058 0.000 1.963 24 c HN 0.688 nan 8.230 nan 0.000 0.501 25 E N 0.327 120.523 120.200 -0.006 0.000 2.409 25 E HA -0.134 4.216 4.350 0.000 0.000 0.198 25 E C 1.293 177.926 176.600 0.055 0.000 1.024 25 E CA 0.610 57.071 56.400 0.102 0.000 0.861 25 E CB -0.032 29.789 29.700 0.202 0.000 0.788 25 E HN 0.648 nan 8.360 nan 0.000 0.521 26 Q N 0.410 120.192 119.800 -0.031 0.000 2.225 26 Q HA 0.104 4.444 4.340 0.000 0.000 0.222 26 Q C -0.188 175.763 176.000 -0.082 0.000 0.887 26 Q CA 0.317 56.094 55.803 -0.043 0.000 0.958 26 Q CB 0.737 29.446 28.738 -0.048 0.000 1.058 26 Q HN 0.004 nan 8.270 nan 0.000 0.459 27 T N 0.443 114.952 114.554 -0.075 0.000 2.895 27 T HA 0.091 4.441 4.350 0.000 0.000 0.283 27 T C 1.255 175.936 174.700 -0.031 0.000 1.014 27 T CA -0.530 61.521 62.100 -0.080 0.000 1.037 27 T CB 2.152 70.956 68.868 -0.106 0.000 1.006 27 T HN 0.249 nan 8.240 nan 0.000 0.468 28 E N 2.219 122.400 120.200 -0.031 0.000 2.114 28 E HA -0.233 4.117 4.350 0.000 0.000 0.199 28 E C 1.642 178.239 176.600 -0.006 0.000 1.008 28 E CA 1.463 57.854 56.400 -0.015 0.000 0.810 28 E CB 0.114 29.802 29.700 -0.020 0.000 0.739 28 E HN 0.406 nan 8.360 nan 0.000 0.456 29 K N 0.185 120.573 120.400 -0.019 0.000 1.991 29 K HA -0.184 4.136 4.320 0.000 0.000 0.212 29 K C 2.398 179.018 176.600 0.033 0.000 1.049 29 K CA 1.660 57.939 56.287 -0.013 0.000 0.932 29 K CB -0.693 31.777 32.500 -0.051 0.000 0.717 29 K HN 0.359 nan 8.250 nan 0.000 0.441 30 C N 0.672 120.001 119.300 0.047 0.000 2.453 30 C HA -0.061 4.399 4.460 0.000 0.000 0.277 30 C C 2.870 177.989 174.990 0.215 0.000 1.262 30 C CA 0.282 59.402 59.018 0.171 0.000 1.718 30 C CB -0.895 26.938 27.740 0.154 0.000 2.031 30 C HN 0.216 nan 8.230 nan 0.000 0.480 31 V N 1.659 121.640 119.914 0.112 0.000 2.370 31 V HA -0.304 3.816 4.120 0.000 0.000 0.252 31 V C 2.453 178.576 176.094 0.049 0.000 1.068 31 V CA 2.080 64.419 62.300 0.066 0.000 1.061 31 V CB -0.688 31.153 31.823 0.029 0.000 0.656 31 V HN 0.624 nan 8.190 nan 0.000 0.455 32 K N 0.121 120.551 120.400 0.050 0.000 2.062 32 K HA 0.006 4.326 4.320 0.000 0.000 0.205 32 K C 2.352 178.983 176.600 0.051 0.000 1.051 32 K CA 1.305 57.613 56.287 0.035 0.000 0.941 32 K CB -0.379 32.135 32.500 0.024 0.000 0.719 32 K HN 0.464 nan 8.250 nan 0.000 0.440 33 A N 1.905 124.787 122.820 0.104 0.000 1.898 33 A HA -0.178 4.142 4.320 0.000 0.000 0.216 33 A C 2.116 179.762 177.584 0.103 0.000 1.181 33 A CA 1.597 53.722 52.037 0.146 0.000 0.620 33 A CB -0.390 18.762 19.000 0.253 0.000 0.819 33 A HN 0.171 nan 8.150 nan 0.000 0.442 34 R N 0.628 121.168 120.500 0.067 0.000 2.120 34 R HA -0.125 4.215 4.340 0.000 0.000 0.234 34 R C 1.850 178.065 176.300 -0.142 0.000 1.123 34 R CA 2.162 58.124 56.100 -0.230 0.000 0.975 34 R CB -0.664 29.484 30.300 -0.252 0.000 0.866 34 R HN 0.667 nan 8.270 nan 0.000 0.446 35 E N 0.096 120.263 120.200 -0.055 0.000 2.047 35 E HA -0.151 4.199 4.350 0.000 0.000 0.191 35 E C 1.847 178.424 176.600 -0.038 0.000 0.987 35 E CA 1.023 57.397 56.400 -0.043 0.000 0.799 35 E CB 0.024 29.713 29.700 -0.019 0.000 0.752 35 E HN 0.379 nan 8.360 nan 0.000 0.449 36 R N 0.102 120.589 120.500 -0.020 0.000 2.148 36 R HA -0.111 4.229 4.340 0.000 0.000 0.227 36 R C 2.463 178.746 176.300 -0.028 0.000 1.103 36 R CA 0.736 56.827 56.100 -0.015 0.000 0.983 36 R CB -0.288 30.014 30.300 0.003 0.000 0.874 36 R HN 0.220 nan 8.270 nan 0.000 0.451 37 L N 1.718 122.913 121.223 -0.046 0.000 2.005 37 L HA -0.127 4.213 4.340 0.000 0.000 0.207 37 L C 1.819 178.644 176.870 -0.075 0.000 1.072 37 L CA 1.823 56.623 54.840 -0.066 0.000 0.744 37 L CB -0.391 41.596 42.059 -0.120 0.000 0.895 37 L HN 0.073 nan 8.230 nan 0.000 0.433 38 E N -0.402 119.743 120.200 -0.090 0.000 2.160 38 E HA -0.243 4.107 4.350 0.000 0.000 0.195 38 E C 2.245 178.814 176.600 -0.051 0.000 0.991 38 E CA 1.528 57.883 56.400 -0.075 0.000 0.810 38 E CB -0.297 29.356 29.700 -0.078 0.000 0.742 38 E HN 0.536 nan 8.360 nan 0.000 0.466 39 L N 0.353 121.550 121.223 -0.043 0.000 2.027 39 L HA -0.180 4.160 4.340 0.000 0.000 0.206 39 L C 2.856 179.709 176.870 -0.029 0.000 1.074 39 L CA 0.777 55.599 54.840 -0.031 0.000 0.745 39 L CB -0.610 41.434 42.059 -0.025 0.000 0.898 39 L HN 0.351 nan 8.230 nan 0.000 0.433 40 c N 0.557 119.138 118.600 -0.032 0.000 2.413 40 c HA -0.235 4.335 4.570 0.000 0.000 0.277 40 c C 2.545 176.616 174.090 -0.033 0.000 1.228 40 c CA 1.541 57.852 56.329 -0.031 0.000 1.731 40 c CB -0.612 41.877 42.510 -0.034 0.000 2.042 40 c HN 0.645 nan 8.230 nan 0.000 0.468 41 D N 0.338 120.714 120.400 -0.039 0.000 2.106 41 D HA -0.132 4.508 4.640 0.000 0.000 0.191 41 D C 2.231 178.513 176.300 -0.029 0.000 0.997 41 D CA 2.355 56.332 54.000 -0.037 0.000 0.834 41 D CB -0.259 40.515 40.800 -0.044 0.000 0.956 41 D HN 0.586 nan 8.370 nan 0.000 0.448 42 A N 0.811 123.614 122.820 -0.029 0.000 1.859 42 A HA -0.320 4.000 4.320 0.000 0.000 0.218 42 A C 2.244 179.817 177.584 -0.018 0.000 1.209 42 A CA 3.097 55.121 52.037 -0.023 0.000 0.639 42 A CB -1.073 17.913 19.000 -0.023 0.000 0.835 42 A HN 0.532 nan 8.150 nan 0.000 0.450 43 R N -0.855 119.634 120.500 -0.017 0.000 2.148 43 R HA 0.021 4.361 4.340 0.000 0.000 0.227 43 R C 1.603 177.896 176.300 -0.011 0.000 1.103 43 R CA 1.492 57.584 56.100 -0.013 0.000 0.983 43 R CB -0.769 29.524 30.300 -0.012 0.000 0.874 43 R HN 0.266 nan 8.270 nan 0.000 0.451 44 V N 1.094 120.998 119.914 -0.016 0.000 2.453 44 V HA -0.149 3.971 4.120 0.000 0.000 0.247 44 V C 2.080 178.167 176.094 -0.013 0.000 1.048 44 V CA 1.976 64.267 62.300 -0.016 0.000 1.049 44 V CB -0.139 31.669 31.823 -0.024 0.000 0.672 44 V HN 0.394 nan 8.190 nan 0.000 0.457 45 S N 0.770 116.462 115.700 -0.014 0.000 2.428 45 S HA -0.103 4.367 4.470 0.000 0.000 0.230 45 S C 1.818 176.414 174.600 -0.006 0.000 1.014 45 S CA 1.295 59.488 58.200 -0.011 0.000 0.957 45 S CB -0.211 62.981 63.200 -0.014 0.000 0.784 45 S HN 0.756 nan 8.310 nan 0.000 0.499 46 S N 1.254 116.950 115.700 -0.006 0.000 2.679 46 S HA 0.321 4.791 4.470 0.000 0.000 0.233 46 S C 0.331 174.932 174.600 0.003 0.000 0.951 46 S CA -0.647 57.552 58.200 -0.002 0.000 0.973 46 S CB 0.101 63.298 63.200 -0.005 0.000 0.778 46 S HN 0.259 nan 8.310 nan 0.000 0.477 47 R N -0.670 119.835 120.500 0.008 0.000 2.922 47 R HA 0.653 4.993 4.340 0.000 0.000 0.256 47 R C -0.691 175.629 176.300 0.033 0.000 1.138 47 R CA -0.844 55.268 56.100 0.019 0.000 0.995 47 R CB 1.299 31.611 30.300 0.020 0.000 1.226 47 R HN 0.123 nan 8.270 nan 0.000 0.481 48 S N -0.050 115.687 115.700 0.063 0.000 3.025 48 S HA 0.206 4.676 4.470 0.000 0.000 0.251 48 S C -0.811 173.929 174.600 0.235 0.000 0.954 48 S CA -0.193 58.069 58.200 0.103 0.000 1.092 48 S CB 0.053 63.305 63.200 0.087 0.000 1.079 48 S HN 0.669 nan 8.310 nan 0.000 0.543 49 H N 0.191 119.256 119.070 -0.008 0.000 3.947 49 H HA 0.154 4.710 4.556 0.000 0.000 0.269 49 H C -0.144 175.179 175.328 -0.009 0.000 1.133 49 H CA -0.056 55.988 56.048 -0.008 0.000 1.123 49 H CB 0.172 29.930 29.762 -0.006 0.000 3.514 49 H HN 0.265 nan 8.280 nan 0.000 0.726 50 T N -0.496 114.079 114.554 0.035 0.000 2.928 50 T HA 0.191 4.541 4.350 0.000 0.000 0.284 50 T C 1.109 175.795 174.700 -0.024 0.000 1.008 50 T CA -0.351 61.755 62.100 0.010 0.000 1.057 50 T CB 1.160 70.034 68.868 0.010 0.000 1.018 50 T HN 0.239 nan 8.240 nan 0.000 0.493 51 E N 1.863 122.049 120.200 -0.023 0.000 2.075 51 E HA 0.031 4.381 4.350 0.000 0.000 0.190 51 E C 0.737 177.319 176.600 -0.030 0.000 0.969 51 E CA 0.165 56.545 56.400 -0.032 0.000 0.815 51 E CB -0.320 29.364 29.700 -0.026 0.000 0.776 51 E HN 0.834 nan 8.360 nan 0.000 0.457 52 E N 1.329 121.514 120.200 -0.025 0.000 2.864 52 E HA -0.199 4.151 4.350 0.000 0.000 0.285 52 E C -0.448 176.129 176.600 -0.038 0.000 0.965 52 E CA 0.842 57.225 56.400 -0.029 0.000 0.985 52 E CB 0.363 30.049 29.700 -0.023 0.000 1.000 52 E HN 0.045 nan 8.360 nan 0.000 0.475 53 Q N 1.938 121.709 119.800 -0.049 0.000 2.553 53 Q HA 0.412 4.752 4.340 0.000 0.000 0.293 53 Q C -0.825 175.130 176.000 -0.076 0.000 1.038 53 Q CA -1.009 54.757 55.803 -0.062 0.000 0.777 53 Q CB 1.808 30.502 28.738 -0.075 0.000 1.487 53 Q HN 0.609 nan 8.270 nan 0.000 0.426 54 c N 0.674 119.221 118.600 -0.089 0.000 2.760 54 c HA 0.141 4.711 4.570 0.000 0.000 0.293 54 c C 1.782 175.779 174.090 -0.155 0.000 1.383 54 c CA -0.091 56.181 56.329 -0.094 0.000 1.771 54 c CB -1.140 41.329 42.510 -0.067 0.000 2.353 54 c HN 0.856 nan 8.230 nan 0.000 0.578 55 T N 1.380 115.790 114.554 -0.241 0.000 2.607 55 T HA -0.276 4.074 4.350 0.000 0.000 0.267 55 T C 1.795 176.163 174.700 -0.554 0.000 1.049 55 T CA 2.178 63.973 62.100 -0.509 0.000 1.162 55 T CB -0.200 68.329 68.868 -0.566 0.000 0.863 55 T HN 0.779 nan 8.240 nan 0.000 0.424 56 E N 0.847 120.867 120.200 -0.300 0.000 2.086 56 E HA -0.279 4.071 4.350 0.000 0.000 0.200 56 E C 2.037 178.633 176.600 -0.007 0.000 1.012 56 E CA 1.718 58.053 56.400 -0.108 0.000 0.812 56 E CB -0.070 29.604 29.700 -0.045 0.000 0.743 56 E HN 0.472 nan 8.360 nan 0.000 0.453 57 E N 0.353 120.537 120.200 -0.025 0.000 2.072 57 E HA -0.151 4.199 4.350 0.000 0.000 0.191 57 E C 1.894 178.554 176.600 0.100 0.000 0.985 57 E CA 0.923 57.343 56.400 0.032 0.000 0.801 57 E CB -0.291 29.407 29.700 -0.002 0.000 0.750 57 E HN 0.280 nan 8.360 nan 0.000 0.452 58 L N -0.061 121.196 121.223 0.057 0.000 2.046 58 L HA -0.108 4.232 4.340 0.000 0.000 0.208 58 L C 1.754 178.851 176.870 0.379 0.000 1.077 58 L CA 1.692 56.637 54.840 0.174 0.000 0.747 58 L CB -0.517 41.585 42.059 0.073 0.000 0.896 58 L HN 0.026 nan 8.230 nan 0.000 0.432 59 F N 0.631 120.652 119.950 0.120 0.000 2.102 59 F HA -0.181 4.346 4.527 0.000 0.000 0.298 59 F C 2.462 178.341 175.800 0.132 0.000 1.105 59 F CA 1.297 59.365 58.000 0.113 0.000 1.239 59 F CB -1.347 37.702 39.000 0.082 0.000 0.991 59 F HN 0.229 nan 8.300 nan 0.000 0.474 60 D N -0.466 120.122 120.400 0.313 0.000 2.149 60 D HA -0.228 4.412 4.640 0.000 0.000 0.198 60 D C 2.165 178.595 176.300 0.216 0.000 0.990 60 D CA 1.078 55.195 54.000 0.195 0.000 0.839 60 D CB -0.708 40.170 40.800 0.130 0.000 0.948 60 D HN 0.257 nan 8.370 nan 0.000 0.460 61 F N 1.307 121.329 119.950 0.120 0.000 2.098 61 F HA -0.049 4.478 4.527 0.000 0.000 0.294 61 F C 2.200 178.063 175.800 0.105 0.000 1.107 61 F CA 0.947 59.001 58.000 0.090 0.000 1.234 61 F CB -0.536 38.506 39.000 0.070 0.000 1.002 61 F HN -0.158 nan 8.300 nan 0.000 0.472 62 L N -0.258 120.947 121.223 -0.030 0.000 2.079 62 L HA -0.276 4.064 4.340 0.000 0.000 0.210 62 L C 2.750 179.541 176.870 -0.132 0.000 1.081 62 L CA 1.646 56.397 54.840 -0.148 0.000 0.752 62 L CB -1.086 41.017 42.059 0.075 0.000 0.896 62 L HN 0.333 nan 8.230 nan 0.000 0.433 63 H N 0.347 119.366 119.070 -0.086 0.000 2.293 63 H HA -0.157 4.399 4.556 0.000 0.000 0.300 63 H C 2.129 177.409 175.328 -0.079 0.000 1.082 63 H CA 1.844 57.852 56.048 -0.066 0.000 1.308 63 H CB 0.197 29.945 29.762 -0.024 0.000 1.375 63 H HN 0.316 nan 8.280 nan 0.000 0.495 64 A N 1.518 124.397 122.820 0.098 0.000 1.858 64 A HA -0.187 4.133 4.320 0.000 0.000 0.216 64 A C 2.674 180.182 177.584 -0.126 0.000 1.190 64 A CA 1.753 53.787 52.037 -0.006 0.000 0.617 64 A CB -0.701 18.276 19.000 -0.037 0.000 0.827 64 A HN 0.477 nan 8.150 nan 0.000 0.443 65 R N -0.418 119.897 120.500 -0.309 0.000 2.075 65 R HA -0.179 4.161 4.340 0.000 0.000 0.230 65 R C 1.613 177.805 176.300 -0.181 0.000 1.140 65 R CA 2.005 57.909 56.100 -0.327 0.000 0.928 65 R CB -0.532 29.399 30.300 -0.615 0.000 0.834 65 R HN 0.423 nan 8.270 nan 0.000 0.429 66 D N -0.273 120.013 120.400 -0.190 0.000 2.158 66 D HA -0.214 4.426 4.640 0.000 0.000 0.197 66 D C 1.840 178.075 176.300 -0.108 0.000 0.995 66 D CA 1.150 55.064 54.000 -0.143 0.000 0.846 66 D CB -0.538 40.161 40.800 -0.167 0.000 0.941 66 D HN 0.413 nan 8.370 nan 0.000 0.456 67 H N 0.300 119.246 119.070 -0.205 0.000 2.421 67 H HA -0.089 4.467 4.556 0.000 0.000 0.298 67 H C 2.160 177.413 175.328 -0.125 0.000 1.087 67 H CA 1.187 57.137 56.048 -0.163 0.000 1.330 67 H CB -0.503 29.174 29.762 -0.142 0.000 1.388 67 H HN 0.212 nan 8.280 nan 0.000 0.526 68 c N 0.244 118.902 118.600 0.095 0.000 2.466 68 c HA -0.030 4.540 4.570 0.000 0.000 0.278 68 c C 2.924 177.031 174.090 0.028 0.000 1.288 68 c CA 0.886 57.229 56.329 0.022 0.000 1.722 68 c CB -1.143 41.342 42.510 -0.041 0.000 2.017 68 c HN 0.393 nan 8.230 nan 0.000 0.488 69 V N 2.083 121.994 119.914 -0.004 0.000 2.407 69 V HA -0.146 3.974 4.120 0.000 0.000 0.248 69 V C 2.965 179.046 176.094 -0.023 0.000 1.055 69 V CA 2.153 64.454 62.300 0.001 0.000 1.049 69 V CB -1.518 30.291 31.823 -0.023 0.000 0.662 69 V HN 0.686 nan 8.190 nan 0.000 0.455 70 A N -0.546 122.229 122.820 -0.076 0.000 1.908 70 A HA -0.292 4.028 4.320 0.000 0.000 0.218 70 A C 2.046 179.559 177.584 -0.119 0.000 1.181 70 A CA 2.273 54.203 52.037 -0.180 0.000 0.627 70 A CB -0.870 17.989 19.000 -0.236 0.000 0.818 70 A HN 0.637 nan 8.150 nan 0.000 0.445 71 H N -0.395 118.586 119.070 -0.149 0.000 2.457 71 H HA -0.039 4.517 4.556 0.000 0.000 0.297 71 H C 1.815 177.115 175.328 -0.048 0.000 1.092 71 H CA 1.932 57.928 56.048 -0.087 0.000 1.309 71 H CB 0.078 29.833 29.762 -0.013 0.000 1.382 71 H HN 0.580 nan 8.280 nan 0.000 0.535 72 K N -1.208 119.247 120.400 0.092 0.000 2.387 72 K HA 0.064 4.384 4.320 0.000 0.000 0.197 72 K C 1.673 178.312 176.600 0.066 0.000 1.127 72 K CA 0.088 56.417 56.287 0.071 0.000 0.950 72 K CB 0.234 32.784 32.500 0.084 0.000 1.017 72 K HN -0.031 nan 8.250 nan 0.000 0.519 73 L N 1.651 122.910 121.223 0.059 0.000 1.978 73 L HA -0.154 4.186 4.340 0.000 0.000 0.218 73 L C 1.718 178.751 176.870 0.273 0.000 1.075 73 L CA 1.881 56.800 54.840 0.130 0.000 0.767 73 L CB -0.701 41.430 42.059 0.120 0.000 0.890 73 L HN 0.173 nan 8.230 nan 0.000 0.434 74 F N -0.502 119.440 119.950 -0.013 0.000 2.373 74 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 74 F C 2.233 178.023 175.800 -0.017 0.000 1.080 74 F CA 0.347 58.336 58.000 -0.019 0.000 1.417 74 F CB -0.356 38.627 39.000 -0.029 0.000 1.070 74 F HN 0.362 nan 8.300 nan 0.000 0.546 75 N N 0.816 119.617 118.700 0.168 0.000 2.166 75 N HA -0.140 4.600 4.740 0.000 0.000 0.186 75 N C 1.120 176.663 175.510 0.054 0.000 1.019 75 N CA 1.149 54.249 53.050 0.084 0.000 0.856 75 N CB -0.221 38.299 38.487 0.055 0.000 0.993 75 N HN 0.342 nan 8.380 nan 0.000 0.426 76 K N 0.399 120.836 120.400 0.060 0.000 2.469 76 K HA 0.247 4.567 4.320 0.000 0.000 0.201 76 K C -0.074 176.536 176.600 0.017 0.000 1.028 76 K CA 0.011 56.317 56.287 0.033 0.000 1.170 76 K CB 0.467 32.987 32.500 0.033 0.000 0.874 76 K HN 0.063 nan 8.250 nan 0.000 0.507 77 L N 0.538 121.763 121.223 0.003 0.000 2.341 77 L HA 0.377 4.717 4.340 0.000 0.000 0.267 77 L C -0.015 176.807 176.870 -0.080 0.000 1.009 77 L CA -0.909 53.900 54.840 -0.053 0.000 0.819 77 L CB 1.894 43.884 42.059 -0.115 0.000 1.323 77 L HN -0.090 nan 8.230 nan 0.000 0.425 78 K N 0.000 120.350 120.400 -0.084 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 78 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543