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 3bcc_1_H DATA FIRST_RESID 13 DATA SEQUENCE LVDPLTTVRE QcEQLEKCVK ARERLELcDE RVSSRSQTEE DcTEELFDFL DATA SEQUENCE HARDHcVAHK LFNSLK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.874 176.870 0.007 0.000 1.165 13 L CA 0.000 54.843 54.840 0.005 0.000 0.813 13 L CB 0.000 42.061 42.059 0.004 0.000 0.961 14 V N 0.639 120.558 119.914 0.008 0.000 2.638 14 V HA 0.345 4.465 4.120 0.000 0.000 0.306 14 V C -0.690 175.411 176.094 0.013 0.000 1.052 14 V CA -0.544 61.762 62.300 0.011 0.000 0.885 14 V CB 2.434 34.264 31.823 0.011 0.000 0.999 14 V HN 0.670 nan 8.190 nan 0.000 0.424 15 D N 7.014 127.423 120.400 0.015 0.000 2.344 15 D HA 0.196 4.836 4.640 0.000 0.000 0.253 15 D C -0.971 175.342 176.300 0.022 0.000 1.255 15 D CA -1.940 52.072 54.000 0.019 0.000 0.894 15 D CB 1.689 42.502 40.800 0.021 0.000 1.067 15 D HN 0.273 nan 8.370 nan 0.000 0.492 16 P HA -0.228 nan 4.420 nan 0.000 0.221 16 P C 1.554 178.873 177.300 0.031 0.000 1.141 16 P CA 0.444 63.560 63.100 0.027 0.000 0.794 16 P CB 0.425 32.143 31.700 0.030 0.000 0.764 17 L N 1.218 122.461 121.223 0.034 0.000 1.948 17 L HA -0.130 4.210 4.340 0.000 0.000 0.212 17 L C 2.599 179.485 176.870 0.027 0.000 1.074 17 L CA 3.204 58.064 54.840 0.033 0.000 0.753 17 L CB -2.000 40.081 42.059 0.037 0.000 0.888 17 L HN 0.048 nan 8.230 nan 0.000 0.432 18 T N -4.308 110.263 114.554 0.029 0.000 2.721 18 T HA -0.236 4.114 4.350 0.000 0.000 0.268 18 T C 1.767 176.485 174.700 0.029 0.000 1.038 18 T CA 2.102 64.220 62.100 0.031 0.000 1.145 18 T CB -1.359 67.526 68.868 0.029 0.000 0.858 18 T HN 0.447 nan 8.240 nan 0.000 0.459 19 T N 1.402 115.971 114.554 0.025 0.000 2.770 19 T HA 0.026 4.376 4.350 0.000 0.000 0.263 19 T C 2.073 176.786 174.700 0.021 0.000 1.039 19 T CA 1.191 63.304 62.100 0.022 0.000 1.142 19 T CB -0.450 68.430 68.868 0.019 0.000 0.868 19 T HN 0.294 nan 8.240 nan 0.000 0.435 20 V N 1.249 121.174 119.914 0.019 0.000 2.970 20 V HA -0.011 4.109 4.120 0.000 0.000 0.260 20 V C 2.352 178.452 176.094 0.011 0.000 1.100 20 V CA 1.265 63.572 62.300 0.012 0.000 1.122 20 V CB -0.589 31.238 31.823 0.007 0.000 0.721 20 V HN 0.342 nan 8.190 nan 0.000 0.483 21 R N -0.040 120.472 120.500 0.020 0.000 2.200 21 R HA 0.024 4.364 4.340 0.000 0.000 0.208 21 R C 2.455 178.786 176.300 0.052 0.000 1.033 21 R CA 1.001 57.118 56.100 0.029 0.000 1.000 21 R CB -0.155 30.168 30.300 0.037 0.000 0.906 21 R HN 0.694 nan 8.270 nan 0.000 0.462 22 E N 1.511 121.737 120.200 0.044 0.000 2.015 22 E HA -0.249 4.101 4.350 0.000 0.000 0.191 22 E C 1.719 178.345 176.600 0.044 0.000 0.991 22 E CA 1.304 57.732 56.400 0.047 0.000 0.802 22 E CB -0.641 29.080 29.700 0.035 0.000 0.759 22 E HN 0.478 nan 8.360 nan 0.000 0.447 23 Q N -0.501 119.317 119.800 0.032 0.000 2.014 23 Q HA -0.195 4.145 4.340 0.000 0.000 0.207 23 Q C 2.469 178.489 176.000 0.033 0.000 0.993 23 Q CA 2.451 58.270 55.803 0.027 0.000 0.850 23 Q CB -0.718 28.030 28.738 0.016 0.000 0.916 23 Q HN 0.635 nan 8.270 nan 0.000 0.417 24 c N 0.923 119.539 118.600 0.027 0.000 2.401 24 c HA -0.188 4.382 4.570 0.000 0.000 0.276 24 c C 2.912 177.041 174.090 0.065 0.000 1.233 24 c CA 1.699 58.044 56.329 0.027 0.000 1.753 24 c CB -1.496 41.012 42.510 -0.003 0.000 2.029 24 c HN 0.823 nan 8.230 nan 0.000 0.478 25 E N -0.763 119.496 120.200 0.098 0.000 2.455 25 E HA -0.111 4.239 4.350 0.000 0.000 0.202 25 E C 1.770 178.454 176.600 0.140 0.000 1.045 25 E CA 1.745 58.254 56.400 0.182 0.000 0.872 25 E CB -0.881 28.937 29.700 0.196 0.000 0.792 25 E HN 0.890 nan 8.360 nan 0.000 0.542 26 Q N -1.486 118.367 119.800 0.088 0.000 2.392 26 Q HA 0.634 4.974 4.340 0.000 0.000 0.219 26 Q C 1.742 177.778 176.000 0.060 0.000 0.895 26 Q CA 0.584 56.426 55.803 0.065 0.000 0.929 26 Q CB -0.853 27.912 28.738 0.045 0.000 1.077 26 Q HN 1.376 nan 8.270 nan 0.000 0.532 27 L N 1.123 122.382 121.223 0.060 0.000 2.543 27 L HA 0.531 4.871 4.340 0.000 0.000 0.285 27 L C 1.876 178.782 176.870 0.060 0.000 1.236 27 L CA 1.040 55.911 54.840 0.052 0.000 0.871 27 L CB -1.671 40.419 42.059 0.050 0.000 1.121 27 L HN 0.771 nan 8.230 nan 0.000 0.501 28 E N 1.776 122.005 120.200 0.047 0.000 2.113 28 E HA -0.335 4.015 4.350 0.000 0.000 0.210 28 E C 2.048 178.681 176.600 0.056 0.000 1.040 28 E CA 2.416 58.843 56.400 0.045 0.000 0.847 28 E CB -0.870 28.851 29.700 0.034 0.000 0.755 28 E HN 0.905 nan 8.360 nan 0.000 0.459 29 K N -0.627 119.809 120.400 0.061 0.000 2.032 29 K HA -0.102 4.218 4.320 0.000 0.000 0.209 29 K C 2.557 179.223 176.600 0.110 0.000 1.048 29 K CA 1.353 57.682 56.287 0.071 0.000 0.927 29 K CB -0.646 31.893 32.500 0.065 0.000 0.712 29 K HN 0.549 nan 8.250 nan 0.000 0.441 30 C N 0.578 119.960 119.300 0.137 0.000 2.413 30 C HA -0.127 4.333 4.460 0.000 0.000 0.277 30 C C 2.763 177.878 174.990 0.209 0.000 1.228 30 C CA 0.652 59.817 59.018 0.245 0.000 1.731 30 C CB -0.778 27.115 27.740 0.256 0.000 2.042 30 C HN 0.270 nan 8.230 nan 0.000 0.468 31 V N 1.469 121.458 119.914 0.124 0.000 2.255 31 V HA -0.211 3.909 4.120 0.000 0.000 0.247 31 V C 2.812 178.936 176.094 0.050 0.000 1.051 31 V CA 2.795 65.136 62.300 0.068 0.000 1.018 31 V CB -1.348 30.505 31.823 0.049 0.000 0.641 31 V HN 0.698 nan 8.190 nan 0.000 0.445 32 K N -0.435 119.998 120.400 0.055 0.000 2.519 32 K HA 0.169 4.489 4.320 0.000 0.000 0.196 32 K C 1.912 178.541 176.600 0.048 0.000 1.041 32 K CA 1.679 57.990 56.287 0.040 0.000 0.954 32 K CB -0.796 31.725 32.500 0.036 0.000 0.774 32 K HN 0.670 nan 8.250 nan 0.000 0.480 33 A N 0.469 123.339 122.820 0.084 0.000 1.983 33 A HA 0.224 4.544 4.320 0.000 0.000 0.207 33 A C 2.183 179.797 177.584 0.050 0.000 1.412 33 A CA 0.974 53.077 52.037 0.109 0.000 0.750 33 A CB -0.157 18.973 19.000 0.217 0.000 1.047 33 A HN 0.423 nan 8.150 nan 0.000 0.504 34 R N 0.701 121.208 120.500 0.013 0.000 2.174 34 R HA -0.180 4.160 4.340 0.000 0.000 0.253 34 R C 1.832 178.043 176.300 -0.149 0.000 1.165 34 R CA 2.863 58.821 56.100 -0.237 0.000 0.984 34 R CB -1.052 29.102 30.300 -0.243 0.000 0.873 34 R HN 0.531 nan 8.270 nan 0.000 0.456 35 E N -0.215 119.947 120.200 -0.064 0.000 2.008 35 E HA -0.121 4.229 4.350 0.000 0.000 0.191 35 E C 2.366 178.941 176.600 -0.042 0.000 0.986 35 E CA 2.063 58.435 56.400 -0.048 0.000 0.807 35 E CB -1.285 28.402 29.700 -0.021 0.000 0.766 35 E HN 0.652 nan 8.360 nan 0.000 0.450 36 R N 0.605 121.093 120.500 -0.020 0.000 2.153 36 R HA -0.081 4.259 4.340 0.000 0.000 0.252 36 R C 2.464 178.748 176.300 -0.026 0.000 1.158 36 R CA 1.930 58.023 56.100 -0.012 0.000 0.975 36 R CB -1.520 28.786 30.300 0.009 0.000 0.871 36 R HN 0.526 nan 8.270 nan 0.000 0.450 37 L N -0.274 120.921 121.223 -0.046 0.000 2.013 37 L HA -0.039 4.301 4.340 0.000 0.000 0.204 37 L C 2.809 179.634 176.870 -0.075 0.000 1.081 37 L CA 2.905 57.705 54.840 -0.066 0.000 0.751 37 L CB -1.517 40.473 42.059 -0.113 0.000 0.901 37 L HN 0.533 nan 8.230 nan 0.000 0.440 38 E N 0.634 120.775 120.200 -0.099 0.000 2.172 38 E HA -0.329 4.021 4.350 0.000 0.000 0.213 38 E C 2.029 178.595 176.600 -0.056 0.000 1.051 38 E CA 2.512 58.862 56.400 -0.084 0.000 0.860 38 E CB -1.298 28.352 29.700 -0.084 0.000 0.755 38 E HN 0.534 nan 8.360 nan 0.000 0.462 39 L N 0.016 121.211 121.223 -0.046 0.000 1.955 39 L HA -0.115 4.225 4.340 0.000 0.000 0.213 39 L C 2.928 179.779 176.870 -0.033 0.000 1.072 39 L CA 2.079 56.899 54.840 -0.034 0.000 0.755 39 L CB -1.327 40.716 42.059 -0.026 0.000 0.888 39 L HN 0.703 nan 8.230 nan 0.000 0.432 40 c N -0.086 118.494 118.600 -0.033 0.000 2.385 40 c HA -0.284 4.286 4.570 0.000 0.000 0.275 40 c C 2.643 176.711 174.090 -0.036 0.000 1.207 40 c CA 1.464 57.773 56.329 -0.032 0.000 1.760 40 c CB -0.981 41.509 42.510 -0.033 0.000 2.051 40 c HN 0.704 nan 8.230 nan 0.000 0.467 41 D N 0.180 120.553 120.400 -0.044 0.000 2.182 41 D HA -0.146 4.494 4.640 0.000 0.000 0.193 41 D C 2.339 178.618 176.300 -0.035 0.000 0.999 41 D CA 2.838 56.812 54.000 -0.044 0.000 0.850 41 D CB -0.279 40.490 40.800 -0.053 0.000 0.994 41 D HN 0.666 nan 8.370 nan 0.000 0.450 42 E N -0.845 119.335 120.200 -0.034 0.000 2.533 42 E HA 0.045 4.395 4.350 0.000 0.000 0.201 42 E C 1.852 178.438 176.600 -0.023 0.000 1.097 42 E CA 1.412 57.796 56.400 -0.027 0.000 0.887 42 E CB -1.130 28.554 29.700 -0.027 0.000 0.855 42 E HN 0.467 nan 8.360 nan 0.000 0.540 43 R N -0.448 120.037 120.500 -0.024 0.000 2.237 43 R HA 0.432 4.772 4.340 0.000 0.000 0.195 43 R C 2.327 178.615 176.300 -0.019 0.000 0.956 43 R CA 1.094 57.181 56.100 -0.020 0.000 1.029 43 R CB -0.467 29.821 30.300 -0.020 0.000 0.972 43 R HN 0.435 nan 8.270 nan 0.000 0.493 44 V N 0.694 120.595 119.914 -0.022 0.000 3.085 44 V HA -0.037 4.083 4.120 0.000 0.000 0.245 44 V C 2.232 178.315 176.094 -0.019 0.000 1.114 44 V CA 1.451 63.739 62.300 -0.021 0.000 1.108 44 V CB 0.912 32.720 31.823 -0.024 0.000 0.798 44 V HN 0.648 nan 8.190 nan 0.000 0.471 45 S N 0.876 116.564 115.700 -0.020 0.000 2.603 45 S HA -0.049 4.421 4.470 0.000 0.000 0.220 45 S C 1.766 176.357 174.600 -0.015 0.000 0.967 45 S CA 0.737 58.926 58.200 -0.018 0.000 0.920 45 S CB -0.260 62.928 63.200 -0.020 0.000 0.773 45 S HN 0.666 nan 8.310 nan 0.000 0.529 46 S N 0.296 115.987 115.700 -0.015 0.000 2.503 46 S HA 0.312 4.782 4.470 0.000 0.000 0.215 46 S C 0.597 175.190 174.600 -0.011 0.000 1.003 46 S CA -0.486 57.706 58.200 -0.013 0.000 0.910 46 S CB -0.044 63.148 63.200 -0.013 0.000 0.790 46 S HN 0.438 nan 8.310 nan 0.000 0.514 47 R N 0.811 121.304 120.500 -0.011 0.000 2.787 47 R HA 0.686 5.026 4.340 0.000 0.000 0.271 47 R C 0.697 176.992 176.300 -0.009 0.000 0.993 47 R CA -0.162 55.932 56.100 -0.010 0.000 0.993 47 R CB 1.088 31.382 30.300 -0.010 0.000 1.155 47 R HN 0.008 nan 8.270 nan 0.000 0.486 48 S N 0.613 116.308 115.700 -0.008 0.000 2.356 48 S HA 0.011 4.481 4.470 0.000 0.000 0.219 48 S C -0.014 174.582 174.600 -0.007 0.000 1.036 48 S CA 0.548 58.744 58.200 -0.007 0.000 0.965 48 S CB -0.041 63.156 63.200 -0.006 0.000 0.864 48 S HN 0.606 nan 8.310 nan 0.000 0.471 49 Q N 1.442 121.239 119.800 -0.006 0.000 2.425 49 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 49 Q C -1.721 174.275 176.000 -0.006 0.000 1.032 49 Q CA -0.099 55.700 55.803 -0.006 0.000 0.798 49 Q CB 0.737 29.472 28.738 -0.005 0.000 1.210 49 Q HN 0.135 nan 8.270 nan 0.000 0.491 50 T N 2.955 117.505 114.554 -0.007 0.000 3.097 50 T HA 0.165 4.515 4.350 0.000 0.000 0.332 50 T C 0.008 174.703 174.700 -0.009 0.000 1.269 50 T CA -0.628 61.468 62.100 -0.008 0.000 1.076 50 T CB 1.613 70.475 68.868 -0.010 0.000 1.209 50 T HN 0.486 nan 8.240 nan 0.000 0.474 51 E N 0.939 121.134 120.200 -0.008 0.000 2.385 51 E HA 0.011 4.361 4.350 0.000 0.000 0.194 51 E C 0.815 177.409 176.600 -0.010 0.000 1.013 51 E CA 0.156 56.551 56.400 -0.007 0.000 0.866 51 E CB 0.347 30.044 29.700 -0.005 0.000 0.832 51 E HN 0.740 nan 8.360 nan 0.000 0.500 52 E N 1.651 121.843 120.200 -0.012 0.000 2.459 52 E HA -0.069 4.281 4.350 0.000 0.000 0.264 52 E C -0.606 175.981 176.600 -0.022 0.000 1.055 52 E CA 0.493 56.883 56.400 -0.016 0.000 0.957 52 E CB 0.479 30.170 29.700 -0.016 0.000 0.952 52 E HN -0.159 nan 8.360 nan 0.000 0.448 53 D N 2.904 123.286 120.400 -0.030 0.000 2.819 53 D HA 0.189 4.829 4.640 0.000 0.000 0.232 53 D C -0.817 175.447 176.300 -0.059 0.000 1.160 53 D CA -0.535 53.438 54.000 -0.044 0.000 0.858 53 D CB 1.687 42.458 40.800 -0.047 0.000 1.610 53 D HN 0.408 nan 8.370 nan 0.000 0.481 54 c N 1.682 120.239 118.600 -0.072 0.000 2.319 54 c HA 0.061 4.631 4.570 0.000 0.000 0.350 54 c C 2.218 176.223 174.090 -0.142 0.000 1.326 54 c CA -0.156 56.123 56.329 -0.083 0.000 1.737 54 c CB -1.898 40.572 42.510 -0.067 0.000 1.988 54 c HN 0.672 nan 8.230 nan 0.000 0.582 55 T N -0.501 113.936 114.554 -0.195 0.000 2.639 55 T HA -0.216 4.134 4.350 0.000 0.000 0.261 55 T C 1.668 176.071 174.700 -0.495 0.000 1.053 55 T CA 1.603 63.459 62.100 -0.407 0.000 1.158 55 T CB -0.325 68.304 68.868 -0.399 0.000 0.863 55 T HN 0.674 nan 8.240 nan 0.000 0.413 56 E N 1.628 121.683 120.200 -0.242 0.000 2.082 56 E HA -0.353 3.997 4.350 0.000 0.000 0.215 56 E C 2.135 178.734 176.600 -0.001 0.000 1.048 56 E CA 2.131 58.507 56.400 -0.039 0.000 0.869 56 E CB -0.303 29.411 29.700 0.023 0.000 0.773 56 E HN 0.593 nan 8.360 nan 0.000 0.466 57 E N 0.426 120.611 120.200 -0.024 0.000 2.097 57 E HA -0.208 4.142 4.350 0.000 0.000 0.196 57 E C 1.934 178.562 176.600 0.047 0.000 1.000 57 E CA 1.246 57.655 56.400 0.014 0.000 0.804 57 E CB -0.395 29.297 29.700 -0.013 0.000 0.740 57 E HN 0.320 nan 8.360 nan 0.000 0.454 58 L N -0.016 121.182 121.223 -0.041 0.000 2.012 58 L HA -0.154 4.186 4.340 0.000 0.000 0.210 58 L C 1.733 178.722 176.870 0.199 0.000 1.073 58 L CA 1.720 56.574 54.840 0.024 0.000 0.748 58 L CB -0.670 41.313 42.059 -0.126 0.000 0.891 58 L HN 0.013 nan 8.230 nan 0.000 0.431 59 F N 0.705 120.729 119.950 0.123 0.000 2.010 59 F HA -0.235 4.292 4.527 0.000 0.000 0.296 59 F C 2.566 178.450 175.800 0.139 0.000 1.146 59 F CA 1.532 59.602 58.000 0.116 0.000 1.181 59 F CB -1.553 37.500 39.000 0.089 0.000 0.965 59 F HN 0.205 nan 8.300 nan 0.000 0.480 60 D N -0.210 120.386 120.400 0.327 0.000 2.339 60 D HA -0.295 4.345 4.640 0.000 0.000 0.189 60 D C 2.069 178.503 176.300 0.223 0.000 1.022 60 D CA 2.028 56.138 54.000 0.183 0.000 0.884 60 D CB -0.817 40.056 40.800 0.122 0.000 0.916 60 D HN 0.238 nan 8.370 nan 0.000 0.453 61 F N 1.626 121.646 119.950 0.116 0.000 1.982 61 F HA -0.181 4.346 4.527 0.000 0.000 0.296 61 F C 2.456 178.336 175.800 0.135 0.000 1.199 61 F CA 1.159 59.217 58.000 0.097 0.000 1.174 61 F CB -1.019 38.022 39.000 0.069 0.000 0.963 61 F HN -0.143 nan 8.300 nan 0.000 0.495 62 L N 0.103 121.195 121.223 -0.220 0.000 2.064 62 L HA -0.446 3.894 4.340 0.000 0.000 0.234 62 L C 2.769 179.543 176.870 -0.160 0.000 1.103 62 L CA 2.109 56.768 54.840 -0.301 0.000 0.824 62 L CB -1.640 40.453 42.059 0.056 0.000 0.919 62 L HN 0.451 nan 8.230 nan 0.000 0.447 63 H N 0.005 119.031 119.070 -0.074 0.000 2.297 63 H HA -0.297 4.259 4.556 0.000 0.000 0.289 63 H C 2.058 177.339 175.328 -0.079 0.000 1.105 63 H CA 2.531 58.538 56.048 -0.068 0.000 1.219 63 H CB -0.006 29.735 29.762 -0.035 0.000 1.351 63 H HN 0.448 nan 8.280 nan 0.000 0.481 64 A N 1.198 124.108 122.820 0.149 0.000 1.854 64 A HA -0.121 4.199 4.320 0.000 0.000 0.214 64 A C 2.708 180.279 177.584 -0.021 0.000 1.192 64 A CA 1.422 53.515 52.037 0.094 0.000 0.611 64 A CB -0.662 18.382 19.000 0.073 0.000 0.832 64 A HN 0.489 nan 8.150 nan 0.000 0.442 65 R N 0.110 120.456 120.500 -0.257 0.000 2.127 65 R HA -0.243 4.097 4.340 0.000 0.000 0.228 65 R C 1.693 177.893 176.300 -0.167 0.000 1.125 65 R CA 2.477 58.392 56.100 -0.307 0.000 0.904 65 R CB -0.786 29.084 30.300 -0.716 0.000 0.831 65 R HN 0.486 nan 8.270 nan 0.000 0.431 66 D N -0.966 119.321 120.400 -0.189 0.000 2.203 66 D HA -0.224 4.416 4.640 0.000 0.000 0.199 66 D C 1.788 178.029 176.300 -0.098 0.000 0.997 66 D CA 1.746 55.667 54.000 -0.132 0.000 0.863 66 D CB -0.301 40.419 40.800 -0.133 0.000 0.928 66 D HN 0.466 nan 8.370 nan 0.000 0.458 67 H N -0.014 118.966 119.070 -0.151 0.000 2.353 67 H HA -0.170 4.386 4.556 0.000 0.000 0.298 67 H C 1.972 177.240 175.328 -0.100 0.000 1.103 67 H CA 1.972 57.945 56.048 -0.125 0.000 1.293 67 H CB -0.360 29.360 29.762 -0.070 0.000 1.372 67 H HN 0.456 nan 8.280 nan 0.000 0.501 68 c N -1.856 116.628 118.600 -0.193 0.000 2.533 68 c HA 0.212 4.782 4.570 0.000 0.000 0.272 68 c C 2.696 176.680 174.090 -0.176 0.000 1.371 68 c CA 0.118 56.308 56.329 -0.232 0.000 1.758 68 c CB -0.867 41.579 42.510 -0.107 0.000 1.972 68 c HN 0.357 nan 8.230 nan 0.000 0.522 69 V N 2.398 122.229 119.914 -0.138 0.000 2.370 69 V HA -0.256 3.864 4.120 0.000 0.000 0.252 69 V C 3.102 179.102 176.094 -0.156 0.000 1.068 69 V CA 2.612 64.844 62.300 -0.114 0.000 1.061 69 V CB -1.268 30.493 31.823 -0.104 0.000 0.656 69 V HN 0.739 nan 8.190 nan 0.000 0.455 70 A N -1.036 121.649 122.820 -0.224 0.000 1.874 70 A HA -0.154 4.166 4.320 0.000 0.000 0.214 70 A C 2.229 179.645 177.584 -0.280 0.000 1.189 70 A CA 1.749 53.601 52.037 -0.308 0.000 0.615 70 A CB -1.150 17.661 19.000 -0.314 0.000 0.830 70 A HN 0.761 nan 8.150 nan 0.000 0.443 71 H N -0.551 118.354 119.070 -0.274 0.000 2.492 71 H HA -0.050 4.506 4.556 0.000 0.000 0.296 71 H C 1.984 177.235 175.328 -0.128 0.000 1.095 71 H CA 2.103 58.023 56.048 -0.213 0.000 1.281 71 H CB -0.366 29.255 29.762 -0.236 0.000 1.374 71 H HN 0.654 nan 8.280 nan 0.000 0.545 72 K N -1.618 118.716 120.400 -0.110 0.000 2.493 72 K HA 0.317 4.637 4.320 0.000 0.000 0.201 72 K C 2.108 178.707 176.600 -0.002 0.000 1.355 72 K CA 0.383 56.642 56.287 -0.046 0.000 0.953 72 K CB 0.310 32.788 32.500 -0.037 0.000 1.316 72 K HN 0.275 nan 8.250 nan 0.000 0.522 73 L N 1.022 122.235 121.223 -0.018 0.000 2.030 73 L HA -0.238 4.102 4.340 0.000 0.000 0.222 73 L C 1.665 178.669 176.870 0.222 0.000 1.082 73 L CA 1.744 56.623 54.840 0.066 0.000 0.785 73 L CB -0.225 41.855 42.059 0.035 0.000 0.895 73 L HN 0.144 nan 8.230 nan 0.000 0.439 74 F N 0.527 120.459 119.950 -0.030 0.000 2.664 74 F HA -0.145 4.382 4.527 0.000 0.000 0.297 74 F C 2.249 178.037 175.800 -0.020 0.000 1.164 74 F CA 0.476 58.462 58.000 -0.024 0.000 1.472 74 F CB -1.183 37.802 39.000 -0.026 0.000 1.108 74 F HN 0.338 nan 8.300 nan 0.000 0.596 75 N N -0.745 118.047 118.700 0.152 0.000 2.250 75 N HA -0.087 4.653 4.740 0.000 0.000 0.181 75 N C 1.773 177.311 175.510 0.046 0.000 1.017 75 N CA 0.999 54.093 53.050 0.075 0.000 0.866 75 N CB -0.271 38.244 38.487 0.047 0.000 0.985 75 N HN 0.103 nan 8.380 nan 0.000 0.429 76 S N 0.489 116.219 115.700 0.051 0.000 2.528 76 S HA 0.216 4.686 4.470 0.000 0.000 0.219 76 S C 0.862 175.468 174.600 0.011 0.000 0.985 76 S CA -0.061 58.155 58.200 0.027 0.000 0.914 76 S CB 0.305 63.523 63.200 0.029 0.000 0.776 76 S HN 0.165 nan 8.310 nan 0.000 0.526 77 L N 1.855 123.080 121.223 0.004 0.000 2.334 77 L HA 0.411 4.751 4.340 0.000 0.000 0.277 77 L C 0.412 177.231 176.870 -0.085 0.000 1.075 77 L CA -0.454 54.353 54.840 -0.055 0.000 0.804 77 L CB 0.906 42.894 42.059 -0.117 0.000 1.174 77 L HN 0.024 nan 8.230 nan 0.000 0.438 78 K N 0.000 120.350 120.400 -0.083 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 -0.076 0.000 0.838 78 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543