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 3l75_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 0.000 176.601 176.600 0.002 0.000 1.382 12 E CA 0.000 56.402 56.400 0.003 0.000 0.976 12 E CB 0.000 29.703 29.700 0.004 0.000 0.812 13 L N 1.561 122.786 121.223 0.003 0.000 4.631 13 L HA 0.300 4.640 4.340 0.000 0.000 0.251 13 L C -2.372 174.502 176.870 0.005 0.000 1.055 13 L CA -0.614 54.228 54.840 0.003 0.000 1.047 13 L CB 1.294 43.354 42.059 0.002 0.000 1.795 13 L HN 0.167 nan 8.230 nan 0.000 0.467 14 V N 3.089 123.007 119.914 0.006 0.000 2.525 14 V HA 0.379 4.499 4.120 0.000 0.000 0.299 14 V C -0.700 175.400 176.094 0.010 0.000 1.034 14 V CA -0.465 61.841 62.300 0.010 0.000 0.863 14 V CB 1.773 33.602 31.823 0.011 0.000 0.999 14 V HN 0.722 nan 8.190 nan 0.000 0.423 15 D N 7.734 128.142 120.400 0.013 0.000 2.358 15 D HA 0.205 4.845 4.640 0.000 0.000 0.258 15 D C -0.974 175.338 176.300 0.021 0.000 1.223 15 D CA -1.857 52.152 54.000 0.014 0.000 0.886 15 D CB 1.917 42.727 40.800 0.016 0.000 1.120 15 D HN 0.257 nan 8.370 nan 0.000 0.482 16 P HA -0.212 nan 4.420 nan 0.000 0.218 16 P C 1.650 178.975 177.300 0.042 0.000 1.146 16 P CA 0.429 63.546 63.100 0.028 0.000 0.813 16 P CB 0.344 32.060 31.700 0.026 0.000 0.778 17 L N 0.021 121.270 121.223 0.044 0.000 2.127 17 L HA -0.112 4.228 4.340 0.000 0.000 0.211 17 L C 2.130 179.030 176.870 0.050 0.000 1.089 17 L CA 2.148 57.018 54.840 0.051 0.000 0.757 17 L CB -1.566 40.522 42.059 0.048 0.000 0.899 17 L HN -0.072 nan 8.230 nan 0.000 0.434 18 T N -1.336 113.245 114.554 0.045 0.000 2.701 18 T HA -0.143 4.207 4.350 0.000 0.000 0.263 18 T C 1.716 176.449 174.700 0.056 0.000 1.040 18 T CA 1.810 63.938 62.100 0.048 0.000 1.147 18 T CB -0.572 68.320 68.868 0.039 0.000 0.865 18 T HN 0.402 nan 8.240 nan 0.000 0.426 19 T N 2.649 117.234 114.554 0.050 0.000 2.544 19 T HA -0.114 4.236 4.350 0.000 0.000 0.264 19 T C 1.984 176.734 174.700 0.083 0.000 1.096 19 T CA 1.525 63.658 62.100 0.055 0.000 1.181 19 T CB -0.667 68.223 68.868 0.036 0.000 0.864 19 T HN 0.297 nan 8.240 nan 0.000 0.415 20 I N 0.467 121.085 120.570 0.080 0.000 2.264 20 I HA -0.218 3.952 4.170 0.000 0.000 0.248 20 I C 2.854 179.046 176.117 0.124 0.000 1.111 20 I CA 1.394 62.762 61.300 0.113 0.000 1.382 20 I CB -0.407 37.645 38.000 0.088 0.000 1.060 20 I HN 0.174 nan 8.210 nan 0.000 0.418 21 R N 0.690 121.242 120.500 0.087 0.000 2.081 21 R HA -0.172 4.168 4.340 0.000 0.000 0.235 21 R C 2.189 178.542 176.300 0.089 0.000 1.131 21 R CA 1.508 57.651 56.100 0.072 0.000 0.960 21 R CB -0.209 30.128 30.300 0.062 0.000 0.856 21 R HN 0.473 nan 8.270 nan 0.000 0.436 22 E N -0.944 119.316 120.200 0.100 0.000 2.110 22 E HA -0.235 4.115 4.350 0.000 0.000 0.193 22 E C 1.828 178.494 176.600 0.110 0.000 0.988 22 E CA 1.277 57.737 56.400 0.100 0.000 0.804 22 E CB -0.159 29.594 29.700 0.090 0.000 0.745 22 E HN 0.430 nan 8.360 nan 0.000 0.458 23 H N 0.261 119.356 119.070 0.042 0.000 2.326 23 H HA -0.075 4.481 4.556 0.000 0.000 0.301 23 H C 1.922 177.274 175.328 0.039 0.000 1.081 23 H CA 1.690 57.760 56.048 0.037 0.000 1.334 23 H CB -0.424 29.356 29.762 0.030 0.000 1.385 23 H HN 0.114 nan 8.280 nan 0.000 0.504 24 c N 0.953 119.507 118.600 -0.076 0.000 2.419 24 c HA -0.050 4.520 4.570 0.000 0.000 0.283 24 c C 2.300 176.345 174.090 -0.074 0.000 1.373 24 c CA 1.058 57.313 56.329 -0.123 0.000 1.781 24 c CB -0.760 41.740 42.510 -0.016 0.000 1.886 24 c HN 0.676 nan 8.230 nan 0.000 0.520 25 E N 0.168 120.371 120.200 0.005 0.000 2.478 25 E HA -0.127 4.223 4.350 0.000 0.000 0.198 25 E C 1.973 178.607 176.600 0.058 0.000 1.046 25 E CA 0.495 56.961 56.400 0.109 0.000 0.870 25 E CB 0.006 29.820 29.700 0.191 0.000 0.818 25 E HN 0.668 nan 8.360 nan 0.000 0.527 26 Q N -0.165 119.610 119.800 -0.041 0.000 2.398 26 Q HA 0.034 4.374 4.340 0.000 0.000 0.204 26 Q C 0.701 176.664 176.000 -0.061 0.000 0.932 26 Q CA 0.453 56.224 55.803 -0.053 0.000 0.916 26 Q CB 0.032 28.712 28.738 -0.097 0.000 1.024 26 Q HN 0.098 nan 8.270 nan 0.000 0.504 27 T N 2.032 116.535 114.554 -0.084 0.000 2.946 27 T HA -0.063 4.287 4.350 0.000 0.000 0.311 27 T C 1.374 176.064 174.700 -0.017 0.000 1.063 27 T CA 0.180 62.241 62.100 -0.065 0.000 1.139 27 T CB 0.982 69.806 68.868 -0.073 0.000 0.994 27 T HN 0.291 nan 8.240 nan 0.000 0.547 28 E N 2.537 122.726 120.200 -0.019 0.000 2.049 28 E HA -0.229 4.121 4.350 0.000 0.000 0.198 28 E C 1.832 178.437 176.600 0.009 0.000 1.007 28 E CA 1.627 58.024 56.400 -0.005 0.000 0.809 28 E CB 0.034 29.727 29.700 -0.012 0.000 0.749 28 E HN 0.563 nan 8.360 nan 0.000 0.450 29 K N -0.188 120.212 120.400 0.001 0.000 2.063 29 K HA -0.170 4.150 4.320 0.000 0.000 0.208 29 K C 2.389 179.028 176.600 0.065 0.000 1.048 29 K CA 1.611 57.906 56.287 0.013 0.000 0.928 29 K CB -0.252 32.237 32.500 -0.017 0.000 0.713 29 K HN 0.285 nan 8.250 nan 0.000 0.442 30 C N 0.384 119.733 119.300 0.082 0.000 2.453 30 C HA -0.063 4.397 4.460 0.000 0.000 0.277 30 C C 2.722 177.855 174.990 0.239 0.000 1.262 30 C CA 0.274 59.420 59.018 0.214 0.000 1.718 30 C CB -0.580 27.270 27.740 0.183 0.000 2.031 30 C HN 0.251 nan 8.230 nan 0.000 0.480 31 V N 1.394 121.378 119.914 0.117 0.000 2.287 31 V HA -0.279 3.841 4.120 0.000 0.000 0.248 31 V C 2.462 178.580 176.094 0.040 0.000 1.053 31 V CA 1.991 64.327 62.300 0.060 0.000 1.027 31 V CB -0.694 31.145 31.823 0.027 0.000 0.646 31 V HN 0.577 nan 8.190 nan 0.000 0.447 32 K N 0.149 120.575 120.400 0.043 0.000 2.026 32 K HA -0.149 4.171 4.320 0.000 0.000 0.208 32 K C 2.350 178.974 176.600 0.040 0.000 1.048 32 K CA 1.545 57.849 56.287 0.028 0.000 0.929 32 K CB -0.477 32.037 32.500 0.023 0.000 0.713 32 K HN 0.480 nan 8.250 nan 0.000 0.439 33 A N 1.825 124.702 122.820 0.095 0.000 1.858 33 A HA -0.222 4.098 4.320 0.000 0.000 0.216 33 A C 2.119 179.736 177.584 0.056 0.000 1.190 33 A CA 1.875 53.993 52.037 0.135 0.000 0.617 33 A CB -0.536 18.632 19.000 0.281 0.000 0.827 33 A HN 0.197 nan 8.150 nan 0.000 0.443 34 R N 0.446 120.940 120.500 -0.011 0.000 2.103 34 R HA -0.197 4.143 4.340 0.000 0.000 0.242 34 R C 1.946 178.136 176.300 -0.182 0.000 1.142 34 R CA 2.401 58.300 56.100 -0.335 0.000 0.960 34 R CB -0.824 29.265 30.300 -0.352 0.000 0.858 34 R HN 0.693 nan 8.270 nan 0.000 0.439 35 E N -0.130 120.019 120.200 -0.085 0.000 2.038 35 E HA -0.210 4.140 4.350 0.000 0.000 0.195 35 E C 1.994 178.563 176.600 -0.052 0.000 1.000 35 E CA 1.578 57.942 56.400 -0.059 0.000 0.803 35 E CB -0.021 29.661 29.700 -0.030 0.000 0.750 35 E HN 0.396 nan 8.360 nan 0.000 0.448 36 R N 0.047 120.527 120.500 -0.033 0.000 2.120 36 R HA -0.151 4.189 4.340 0.000 0.000 0.234 36 R C 2.498 178.775 176.300 -0.037 0.000 1.123 36 R CA 0.903 56.989 56.100 -0.025 0.000 0.975 36 R CB -0.397 29.900 30.300 -0.005 0.000 0.866 36 R HN 0.218 nan 8.270 nan 0.000 0.446 37 L N 1.823 123.011 121.223 -0.057 0.000 1.994 37 L HA -0.142 4.198 4.340 0.000 0.000 0.208 37 L C 1.826 178.650 176.870 -0.077 0.000 1.071 37 L CA 1.815 56.612 54.840 -0.071 0.000 0.745 37 L CB -0.445 41.539 42.059 -0.125 0.000 0.892 37 L HN 0.097 nan 8.230 nan 0.000 0.431 38 E N -0.459 119.684 120.200 -0.094 0.000 2.118 38 E HA -0.243 4.107 4.350 0.000 0.000 0.195 38 E C 2.260 178.829 176.600 -0.052 0.000 0.992 38 E CA 1.535 57.889 56.400 -0.076 0.000 0.804 38 E CB -0.330 29.321 29.700 -0.081 0.000 0.741 38 E HN 0.525 nan 8.360 nan 0.000 0.458 39 L N 0.469 121.665 121.223 -0.046 0.000 2.046 39 L HA -0.207 4.133 4.340 0.000 0.000 0.208 39 L C 2.834 179.685 176.870 -0.032 0.000 1.077 39 L CA 0.843 55.662 54.840 -0.034 0.000 0.747 39 L CB -0.545 41.496 42.059 -0.029 0.000 0.896 39 L HN 0.349 nan 8.230 nan 0.000 0.432 40 c N 0.440 119.019 118.600 -0.035 0.000 2.442 40 c HA -0.222 4.348 4.570 0.000 0.000 0.279 40 c C 2.589 176.659 174.090 -0.034 0.000 1.237 40 c CA 1.439 57.748 56.329 -0.034 0.000 1.722 40 c CB -0.596 41.892 42.510 -0.038 0.000 2.056 40 c HN 0.673 nan 8.230 nan 0.000 0.469 41 D N 0.362 120.738 120.400 -0.039 0.000 2.126 41 D HA -0.165 4.475 4.640 0.000 0.000 0.190 41 D C 2.203 178.486 176.300 -0.029 0.000 1.001 41 D CA 2.524 56.503 54.000 -0.036 0.000 0.841 41 D CB -0.242 40.533 40.800 -0.041 0.000 0.949 41 D HN 0.589 nan 8.370 nan 0.000 0.446 42 A N 0.626 123.428 122.820 -0.029 0.000 1.859 42 A HA -0.293 4.027 4.320 0.000 0.000 0.217 42 A C 2.246 179.819 177.584 -0.019 0.000 1.198 42 A CA 2.867 54.890 52.037 -0.023 0.000 0.629 42 A CB -0.978 18.008 19.000 -0.024 0.000 0.830 42 A HN 0.526 nan 8.150 nan 0.000 0.446 43 R N -0.674 119.815 120.500 -0.019 0.000 2.092 43 R HA -0.026 4.314 4.340 0.000 0.000 0.231 43 R C 1.669 177.961 176.300 -0.014 0.000 1.119 43 R CA 1.664 57.755 56.100 -0.015 0.000 0.970 43 R CB -0.941 29.350 30.300 -0.015 0.000 0.864 43 R HN 0.246 nan 8.270 nan 0.000 0.440 44 V N 1.293 121.196 119.914 -0.019 0.000 2.358 44 V HA -0.184 3.936 4.120 0.000 0.000 0.246 44 V C 2.259 178.344 176.094 -0.015 0.000 1.047 44 V CA 2.067 64.356 62.300 -0.020 0.000 1.035 44 V CB -0.396 31.410 31.823 -0.027 0.000 0.658 44 V HN 0.397 nan 8.190 nan 0.000 0.452 45 S N 0.991 116.682 115.700 -0.015 0.000 2.399 45 S HA -0.163 4.307 4.470 0.000 0.000 0.231 45 S C 2.151 176.747 174.600 -0.006 0.000 1.022 45 S CA 1.571 59.765 58.200 -0.011 0.000 0.983 45 S CB -0.336 62.856 63.200 -0.013 0.000 0.803 45 S HN 0.819 nan 8.310 nan 0.000 0.480 46 S N 0.853 116.550 115.700 -0.006 0.000 2.489 46 S HA 0.106 4.576 4.470 0.000 0.000 0.228 46 S C 0.785 175.387 174.600 0.004 0.000 0.995 46 S CA 0.017 58.216 58.200 -0.002 0.000 0.934 46 S CB -0.013 63.184 63.200 -0.004 0.000 0.771 46 S HN 0.285 nan 8.310 nan 0.000 0.522 47 R N 0.893 121.397 120.500 0.006 0.000 2.573 47 R HA 0.612 4.952 4.340 0.000 0.000 0.272 47 R C 0.058 176.374 176.300 0.026 0.000 1.009 47 R CA -0.153 55.958 56.100 0.017 0.000 1.059 47 R CB 1.023 31.334 30.300 0.017 0.000 1.112 47 R HN 0.025 nan 8.270 nan 0.000 0.517 48 S N 0.803 116.533 115.700 0.049 0.000 2.578 48 S HA 0.129 4.599 4.470 0.000 0.000 0.231 48 S C -0.671 174.014 174.600 0.141 0.000 0.994 48 S CA -0.042 58.198 58.200 0.066 0.000 0.956 48 S CB -0.141 63.089 63.200 0.051 0.000 0.870 48 S HN 0.683 nan 8.310 nan 0.000 0.494 49 H N 1.058 120.123 119.070 -0.007 0.000 2.927 49 H HA 0.360 4.916 4.556 0.000 0.000 0.213 49 H C -0.737 174.587 175.328 -0.008 0.000 1.363 49 H CA -0.060 55.983 56.048 -0.007 0.000 1.369 49 H CB 0.224 29.983 29.762 -0.006 0.000 2.040 49 H HN 0.106 nan 8.280 nan 0.000 0.544 50 T N 0.035 114.532 114.554 -0.095 0.000 2.893 50 T HA 0.214 4.564 4.350 0.000 0.000 0.293 50 T C 0.601 175.233 174.700 -0.112 0.000 1.027 50 T CA -0.544 61.501 62.100 -0.091 0.000 0.988 50 T CB 1.342 70.189 68.868 -0.035 0.000 1.043 50 T HN 0.366 nan 8.240 nan 0.000 0.461 51 E N 1.800 121.937 120.200 -0.105 0.000 2.299 51 E HA 0.042 4.392 4.350 0.000 0.000 0.193 51 E C 0.762 177.323 176.600 -0.064 0.000 0.998 51 E CA 0.171 56.518 56.400 -0.089 0.000 0.851 51 E CB 0.021 29.673 29.700 -0.080 0.000 0.795 51 E HN 0.808 nan 8.360 nan 0.000 0.492 52 E N 1.269 121.436 120.200 -0.055 0.000 2.492 52 E HA -0.122 4.228 4.350 0.000 0.000 0.266 52 E C -0.420 176.149 176.600 -0.052 0.000 1.047 52 E CA 0.689 57.060 56.400 -0.049 0.000 0.968 52 E CB 0.427 30.103 29.700 -0.041 0.000 0.960 52 E HN -0.037 nan 8.360 nan 0.000 0.452 53 Q N 1.953 121.717 119.800 -0.059 0.000 2.418 53 Q HA 0.353 4.693 4.340 0.000 0.000 0.282 53 Q C -1.035 174.915 176.000 -0.083 0.000 1.044 53 Q CA -0.960 54.801 55.803 -0.069 0.000 0.813 53 Q CB 1.902 30.593 28.738 -0.078 0.000 1.428 53 Q HN 0.600 nan 8.270 nan 0.000 0.402 54 c N 1.185 119.732 118.600 -0.087 0.000 2.492 54 c HA 0.126 4.696 4.570 0.000 0.000 0.317 54 c C 1.751 175.750 174.090 -0.152 0.000 1.347 54 c CA -0.113 56.160 56.329 -0.094 0.000 1.759 54 c CB -1.458 41.014 42.510 -0.063 0.000 2.127 54 c HN 0.851 nan 8.230 nan 0.000 0.579 55 T N 1.182 115.593 114.554 -0.239 0.000 2.652 55 T HA -0.247 4.103 4.350 0.000 0.000 0.267 55 T C 1.809 176.135 174.700 -0.624 0.000 1.039 55 T CA 2.009 63.809 62.100 -0.501 0.000 1.153 55 T CB -0.126 68.412 68.868 -0.550 0.000 0.863 55 T HN 0.786 nan 8.240 nan 0.000 0.428 56 E N 1.079 121.063 120.200 -0.361 0.000 2.070 56 E HA -0.255 4.095 4.350 0.000 0.000 0.197 56 E C 1.988 178.560 176.600 -0.047 0.000 1.004 56 E CA 1.599 57.890 56.400 -0.181 0.000 0.805 56 E CB -0.055 29.593 29.700 -0.087 0.000 0.744 56 E HN 0.483 nan 8.360 nan 0.000 0.451 57 E N 0.487 120.663 120.200 -0.041 0.000 2.106 57 E HA -0.146 4.204 4.350 0.000 0.000 0.192 57 E C 1.884 178.549 176.600 0.108 0.000 0.984 57 E CA 0.819 57.236 56.400 0.029 0.000 0.806 57 E CB -0.282 29.416 29.700 -0.002 0.000 0.750 57 E HN 0.267 nan 8.360 nan 0.000 0.458 58 L N 0.025 121.288 121.223 0.068 0.000 2.017 58 L HA -0.118 4.222 4.340 0.000 0.000 0.208 58 L C 1.759 178.866 176.870 0.395 0.000 1.073 58 L CA 1.745 56.704 54.840 0.199 0.000 0.745 58 L CB -0.559 41.562 42.059 0.103 0.000 0.894 58 L HN 0.021 nan 8.230 nan 0.000 0.432 59 F N 0.493 120.512 119.950 0.116 0.000 2.102 59 F HA -0.181 4.346 4.527 0.000 0.000 0.298 59 F C 2.513 178.387 175.800 0.122 0.000 1.105 59 F CA 1.225 59.289 58.000 0.107 0.000 1.239 59 F CB -1.401 37.644 39.000 0.076 0.000 0.991 59 F HN 0.220 nan 8.300 nan 0.000 0.474 60 D N -0.362 120.216 120.400 0.297 0.000 2.133 60 D HA -0.230 4.410 4.640 0.000 0.000 0.195 60 D C 2.179 178.607 176.300 0.213 0.000 0.997 60 D CA 1.174 55.280 54.000 0.176 0.000 0.840 60 D CB -0.685 40.185 40.800 0.117 0.000 0.947 60 D HN 0.237 nan 8.370 nan 0.000 0.452 61 F N 1.392 121.414 119.950 0.119 0.000 2.060 61 F HA -0.071 4.456 4.527 0.000 0.000 0.295 61 F C 2.265 178.137 175.800 0.119 0.000 1.120 61 F CA 1.007 59.065 58.000 0.097 0.000 1.205 61 F CB -0.671 38.373 39.000 0.075 0.000 0.986 61 F HN -0.150 nan 8.300 nan 0.000 0.470 62 L N -0.133 121.034 121.223 -0.093 0.000 2.043 62 L HA -0.305 4.035 4.340 0.000 0.000 0.212 62 L C 2.780 179.570 176.870 -0.135 0.000 1.075 62 L CA 1.817 56.541 54.840 -0.194 0.000 0.752 62 L CB -1.189 40.899 42.059 0.048 0.000 0.891 62 L HN 0.364 nan 8.230 nan 0.000 0.432 63 H N 0.403 119.420 119.070 -0.089 0.000 2.321 63 H HA -0.159 4.397 4.556 0.000 0.000 0.300 63 H C 2.090 177.379 175.328 -0.065 0.000 1.087 63 H CA 1.896 57.908 56.048 -0.060 0.000 1.319 63 H CB 0.235 29.990 29.762 -0.011 0.000 1.379 63 H HN 0.322 nan 8.280 nan 0.000 0.501 64 A N 1.452 124.359 122.820 0.146 0.000 1.873 64 A HA -0.118 4.202 4.320 0.000 0.000 0.215 64 A C 2.686 180.224 177.584 -0.077 0.000 1.186 64 A CA 1.351 53.422 52.037 0.056 0.000 0.616 64 A CB -0.613 18.399 19.000 0.020 0.000 0.823 64 A HN 0.460 nan 8.150 nan 0.000 0.442 65 R N -0.206 120.136 120.500 -0.264 0.000 2.082 65 R HA -0.185 4.155 4.340 0.000 0.000 0.234 65 R C 1.529 177.746 176.300 -0.139 0.000 1.136 65 R CA 2.060 57.989 56.100 -0.286 0.000 0.935 65 R CB -0.494 29.453 30.300 -0.587 0.000 0.842 65 R HN 0.424 nan 8.270 nan 0.000 0.430 66 D N -0.331 119.975 120.400 -0.156 0.000 2.149 66 D HA -0.211 4.429 4.640 0.000 0.000 0.198 66 D C 1.851 178.115 176.300 -0.059 0.000 0.990 66 D CA 1.129 55.064 54.000 -0.108 0.000 0.839 66 D CB -0.550 40.166 40.800 -0.141 0.000 0.948 66 D HN 0.433 nan 8.370 nan 0.000 0.460 67 H N 0.690 119.667 119.070 -0.155 0.000 2.353 67 H HA -0.124 4.432 4.556 0.000 0.000 0.300 67 H C 2.237 177.588 175.328 0.038 0.000 1.090 67 H CA 1.425 57.420 56.048 -0.089 0.000 1.327 67 H CB -0.622 29.085 29.762 -0.091 0.000 1.383 67 H HN 0.200 nan 8.280 nan 0.000 0.508 68 c N 0.448 119.199 118.600 0.252 0.000 2.432 68 c HA -0.077 4.493 4.570 0.000 0.000 0.277 68 c C 3.000 177.163 174.090 0.122 0.000 1.249 68 c CA 1.037 57.467 56.329 0.169 0.000 1.725 68 c CB -1.210 41.333 42.510 0.054 0.000 2.028 68 c HN 0.420 nan 8.230 nan 0.000 0.477 69 V N 2.180 122.127 119.914 0.055 0.000 2.282 69 V HA -0.215 3.905 4.120 0.000 0.000 0.249 69 V C 3.011 179.107 176.094 0.003 0.000 1.057 69 V CA 2.396 64.716 62.300 0.033 0.000 1.032 69 V CB -1.624 30.198 31.823 -0.002 0.000 0.645 69 V HN 0.707 nan 8.190 nan 0.000 0.447 70 A N -0.579 122.199 122.820 -0.070 0.000 1.958 70 A HA -0.333 3.987 4.320 0.000 0.000 0.221 70 A C 1.981 179.411 177.584 -0.258 0.000 1.178 70 A CA 2.619 54.516 52.037 -0.233 0.000 0.642 70 A CB -0.876 17.923 19.000 -0.335 0.000 0.816 70 A HN 0.734 nan 8.150 nan 0.000 0.453 71 H N -0.945 118.026 119.070 -0.165 0.000 2.462 71 H HA 0.036 4.592 4.556 0.000 0.000 0.292 71 H C 1.882 177.180 175.328 -0.050 0.000 1.049 71 H CA 1.773 57.756 56.048 -0.109 0.000 1.334 71 H CB 0.111 29.842 29.762 -0.053 0.000 1.404 71 H HN 0.494 nan 8.280 nan 0.000 0.544 72 K N -0.607 119.850 120.400 0.095 0.000 2.306 72 K HA 0.092 4.412 4.320 0.000 0.000 0.200 72 K C 1.713 178.365 176.600 0.087 0.000 1.083 72 K CA 0.053 56.390 56.287 0.082 0.000 0.959 72 K CB -0.388 32.163 32.500 0.086 0.000 0.994 72 K HN -0.030 nan 8.250 nan 0.000 0.492 73 L N 1.081 122.359 121.223 0.092 0.000 2.030 73 L HA -0.190 4.150 4.340 0.000 0.000 0.222 73 L C 1.666 178.715 176.870 0.298 0.000 1.082 73 L CA 1.912 56.851 54.840 0.165 0.000 0.785 73 L CB -0.620 41.543 42.059 0.173 0.000 0.895 73 L HN 0.263 nan 8.230 nan 0.000 0.439 74 F N -0.905 119.031 119.950 -0.024 0.000 2.365 74 F HA -0.162 4.365 4.527 -0.000 0.000 0.300 74 F C 2.218 178.006 175.800 -0.021 0.000 1.090 74 F CA 0.308 58.291 58.000 -0.028 0.000 1.408 74 F CB -0.280 38.695 39.000 -0.042 0.000 1.060 74 F HN 0.302 nan 8.300 nan 0.000 0.534 75 N N 0.847 119.648 118.700 0.169 0.000 2.223 75 N HA -0.143 4.597 4.740 0.000 0.000 0.185 75 N C 1.246 176.787 175.510 0.051 0.000 1.016 75 N CA 1.188 54.289 53.050 0.086 0.000 0.863 75 N CB -0.211 38.314 38.487 0.062 0.000 0.983 75 N HN 0.370 nan 8.380 nan 0.000 0.429 76 K N 0.087 120.519 120.400 0.054 0.000 2.404 76 K HA 0.220 4.540 4.320 0.000 0.000 0.194 76 K C 0.462 177.062 176.600 0.000 0.000 1.023 76 K CA 0.012 56.314 56.287 0.024 0.000 1.094 76 K CB 0.616 33.133 32.500 0.028 0.000 0.841 76 K HN 0.057 nan 8.250 nan 0.000 0.523 77 L N 0.776 121.988 121.223 -0.019 0.000 2.400 77 L HA 0.332 4.672 4.340 0.000 0.000 0.264 77 L C 0.276 177.087 176.870 -0.098 0.000 1.061 77 L CA -0.798 53.991 54.840 -0.086 0.000 0.799 77 L CB 1.037 42.980 42.059 -0.194 0.000 1.240 77 L HN -0.067 nan 8.230 nan 0.000 0.461 78 K N 0.000 120.335 120.400 -0.109 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 78 K CB 0.000 32.461 32.500 -0.064 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543