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 2bcc_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 0.000 176.873 176.870 0.006 0.000 1.165 13 L CA 0.000 54.842 54.840 0.003 0.000 0.813 13 L CB 0.000 42.060 42.059 0.003 0.000 0.961 14 V N 0.885 120.803 119.914 0.007 0.000 2.623 14 V HA 0.295 4.415 4.120 0.000 0.000 0.304 14 V C -0.641 175.460 176.094 0.011 0.000 1.054 14 V CA -0.532 61.774 62.300 0.009 0.000 0.882 14 V CB 2.426 34.255 31.823 0.010 0.000 1.002 14 V HN 0.671 nan 8.190 nan 0.000 0.424 15 D N 7.584 127.992 120.400 0.014 0.000 2.389 15 D HA 0.121 4.761 4.640 0.000 0.000 0.263 15 D C -0.957 175.355 176.300 0.020 0.000 1.255 15 D CA -1.643 52.367 54.000 0.017 0.000 0.914 15 D CB 1.599 42.411 40.800 0.020 0.000 1.116 15 D HN 0.283 nan 8.370 nan 0.000 0.502 16 P HA -0.221 nan 4.420 nan 0.000 0.221 16 P C 1.549 178.866 177.300 0.028 0.000 1.141 16 P CA 0.440 63.554 63.100 0.023 0.000 0.794 16 P CB 0.360 32.074 31.700 0.024 0.000 0.764 17 L N 1.088 122.330 121.223 0.032 0.000 1.988 17 L HA -0.117 4.223 4.340 0.000 0.000 0.207 17 L C 2.446 179.332 176.870 0.027 0.000 1.071 17 L CA 2.982 57.842 54.840 0.033 0.000 0.744 17 L CB -1.874 40.207 42.059 0.037 0.000 0.893 17 L HN 0.014 nan 8.230 nan 0.000 0.433 18 T N -4.411 110.160 114.554 0.027 0.000 2.788 18 T HA -0.168 4.182 4.350 0.000 0.000 0.268 18 T C 1.792 176.508 174.700 0.027 0.000 1.044 18 T CA 1.757 63.874 62.100 0.029 0.000 1.139 18 T CB -1.232 67.652 68.868 0.027 0.000 0.867 18 T HN 0.390 nan 8.240 nan 0.000 0.454 19 T N 1.806 116.374 114.554 0.023 0.000 2.674 19 T HA -0.036 4.314 4.350 0.000 0.000 0.265 19 T C 2.128 176.840 174.700 0.021 0.000 1.039 19 T CA 1.353 63.466 62.100 0.021 0.000 1.150 19 T CB -0.550 68.329 68.868 0.018 0.000 0.864 19 T HN 0.263 nan 8.240 nan 0.000 0.427 20 V N 1.290 121.215 119.914 0.019 0.000 2.667 20 V HA -0.071 4.049 4.120 0.000 0.000 0.252 20 V C 2.499 178.600 176.094 0.011 0.000 1.065 20 V CA 1.368 63.675 62.300 0.013 0.000 1.083 20 V CB -0.580 31.248 31.823 0.010 0.000 0.692 20 V HN 0.362 nan 8.190 nan 0.000 0.468 21 R N 0.134 120.645 120.500 0.017 0.000 2.115 21 R HA -0.080 4.260 4.340 0.000 0.000 0.226 21 R C 2.517 178.843 176.300 0.042 0.000 1.100 21 R CA 1.381 57.494 56.100 0.023 0.000 0.980 21 R CB -0.376 29.944 30.300 0.032 0.000 0.875 21 R HN 0.720 nan 8.270 nan 0.000 0.445 22 E N 1.613 121.838 120.200 0.041 0.000 2.001 22 E HA -0.291 4.059 4.350 0.000 0.000 0.195 22 E C 1.731 178.357 176.600 0.044 0.000 1.002 22 E CA 1.500 57.928 56.400 0.046 0.000 0.819 22 E CB -0.867 28.854 29.700 0.035 0.000 0.769 22 E HN 0.514 nan 8.360 nan 0.000 0.454 23 Q N -0.599 119.220 119.800 0.031 0.000 2.047 23 Q HA -0.238 4.102 4.340 0.000 0.000 0.211 23 Q C 2.428 178.447 176.000 0.031 0.000 1.005 23 Q CA 2.674 58.493 55.803 0.027 0.000 0.866 23 Q CB -0.787 27.961 28.738 0.018 0.000 0.938 23 Q HN 0.670 nan 8.270 nan 0.000 0.414 24 c N 0.575 119.189 118.600 0.023 0.000 2.411 24 c HA -0.134 4.436 4.570 0.000 0.000 0.279 24 c C 2.720 176.836 174.090 0.043 0.000 1.288 24 c CA 1.443 57.782 56.329 0.018 0.000 1.764 24 c CB -1.365 41.139 42.510 -0.011 0.000 1.974 24 c HN 0.785 nan 8.230 nan 0.000 0.498 25 E N -0.816 119.432 120.200 0.079 0.000 2.516 25 E HA 0.052 4.402 4.350 0.000 0.000 0.199 25 E C 1.657 178.344 176.600 0.145 0.000 1.069 25 E CA 1.348 57.846 56.400 0.164 0.000 0.876 25 E CB -0.782 29.048 29.700 0.218 0.000 0.843 25 E HN 0.873 nan 8.360 nan 0.000 0.530 26 Q N -1.641 118.213 119.800 0.090 0.000 2.245 26 Q HA 0.667 5.007 4.340 0.000 0.000 0.236 26 Q C 1.492 177.528 176.000 0.060 0.000 0.842 26 Q CA 0.473 56.319 55.803 0.071 0.000 0.945 26 Q CB -0.700 28.069 28.738 0.051 0.000 1.122 26 Q HN 1.270 nan 8.270 nan 0.000 0.506 27 L N 0.883 122.140 121.223 0.057 0.000 2.514 27 L HA 0.629 4.969 4.340 0.000 0.000 0.280 27 L C 1.845 178.748 176.870 0.055 0.000 1.223 27 L CA 0.956 55.824 54.840 0.047 0.000 0.864 27 L CB -1.480 40.604 42.059 0.042 0.000 1.118 27 L HN 0.779 nan 8.230 nan 0.000 0.494 28 E N 1.692 121.919 120.200 0.044 0.000 2.164 28 E HA -0.363 3.987 4.350 0.000 0.000 0.233 28 E C 2.013 178.645 176.600 0.054 0.000 1.073 28 E CA 2.599 59.025 56.400 0.043 0.000 0.941 28 E CB -1.070 28.649 29.700 0.032 0.000 0.820 28 E HN 0.902 nan 8.360 nan 0.000 0.486 29 K N -0.523 119.908 120.400 0.051 0.000 2.052 29 K HA -0.192 4.128 4.320 0.000 0.000 0.215 29 K C 2.561 179.218 176.600 0.094 0.000 1.053 29 K CA 1.827 58.148 56.287 0.057 0.000 0.934 29 K CB -0.887 31.640 32.500 0.044 0.000 0.717 29 K HN 0.620 nan 8.250 nan 0.000 0.450 30 C N 0.499 119.868 119.300 0.114 0.000 2.388 30 C HA -0.129 4.331 4.460 0.000 0.000 0.277 30 C C 2.768 177.918 174.990 0.268 0.000 1.210 30 C CA 0.705 59.856 59.018 0.221 0.000 1.743 30 C CB -0.933 26.933 27.740 0.210 0.000 2.047 30 C HN 0.296 nan 8.230 nan 0.000 0.458 31 V N 1.839 121.852 119.914 0.165 0.000 2.324 31 V HA -0.251 3.869 4.120 0.000 0.000 0.250 31 V C 2.868 179.011 176.094 0.082 0.000 1.060 31 V CA 2.861 65.224 62.300 0.106 0.000 1.042 31 V CB -1.498 30.366 31.823 0.068 0.000 0.650 31 V HN 0.747 nan 8.190 nan 0.000 0.450 32 K N 0.156 120.605 120.400 0.081 0.000 2.063 32 K HA -0.109 4.211 4.320 0.000 0.000 0.208 32 K C 2.254 178.898 176.600 0.073 0.000 1.048 32 K CA 2.148 58.471 56.287 0.060 0.000 0.928 32 K CB -1.201 31.330 32.500 0.051 0.000 0.713 32 K HN 0.642 nan 8.250 nan 0.000 0.442 33 A N 0.948 123.847 122.820 0.131 0.000 1.854 33 A HA 0.005 4.325 4.320 0.000 0.000 0.214 33 A C 2.336 179.982 177.584 0.103 0.000 1.192 33 A CA 1.995 54.132 52.037 0.166 0.000 0.611 33 A CB -0.441 18.735 19.000 0.294 0.000 0.832 33 A HN 0.570 nan 8.150 nan 0.000 0.442 34 R N 0.211 120.761 120.500 0.083 0.000 2.134 34 R HA -0.208 4.132 4.340 0.000 0.000 0.248 34 R C 2.035 178.246 176.300 -0.149 0.000 1.143 34 R CA 3.061 59.006 56.100 -0.257 0.000 0.957 34 R CB -1.209 28.950 30.300 -0.235 0.000 0.867 34 R HN 0.517 nan 8.270 nan 0.000 0.441 35 E N -0.220 119.948 120.200 -0.055 0.000 2.007 35 E HA -0.199 4.151 4.350 0.000 0.000 0.194 35 E C 2.370 178.948 176.600 -0.037 0.000 0.999 35 E CA 2.489 58.864 56.400 -0.042 0.000 0.811 35 E CB -1.373 28.319 29.700 -0.013 0.000 0.762 35 E HN 0.701 nan 8.360 nan 0.000 0.450 36 R N 0.398 120.891 120.500 -0.012 0.000 2.204 36 R HA -0.029 4.311 4.340 0.000 0.000 0.253 36 R C 2.447 178.735 176.300 -0.021 0.000 1.172 36 R CA 1.867 57.964 56.100 -0.006 0.000 0.994 36 R CB -1.306 29.005 30.300 0.018 0.000 0.874 36 R HN 0.517 nan 8.270 nan 0.000 0.462 37 L N -0.258 120.937 121.223 -0.047 0.000 2.071 37 L HA 0.030 4.370 4.340 0.000 0.000 0.201 37 L C 2.769 179.588 176.870 -0.085 0.000 1.076 37 L CA 2.609 57.405 54.840 -0.074 0.000 0.755 37 L CB -1.347 40.632 42.059 -0.133 0.000 0.915 37 L HN 0.514 nan 8.230 nan 0.000 0.445 38 E N 0.620 120.757 120.200 -0.106 0.000 2.169 38 E HA -0.292 4.058 4.350 0.000 0.000 0.202 38 E C 2.035 178.599 176.600 -0.060 0.000 1.016 38 E CA 2.213 58.559 56.400 -0.089 0.000 0.817 38 E CB -1.063 28.585 29.700 -0.087 0.000 0.736 38 E HN 0.526 nan 8.360 nan 0.000 0.462 39 L N -0.222 120.972 121.223 -0.048 0.000 2.027 39 L HA -0.033 4.307 4.340 0.000 0.000 0.206 39 L C 2.837 179.688 176.870 -0.033 0.000 1.074 39 L CA 1.737 56.557 54.840 -0.034 0.000 0.745 39 L CB -1.033 41.011 42.059 -0.026 0.000 0.898 39 L HN 0.654 nan 8.230 nan 0.000 0.433 40 c N -0.147 118.432 118.600 -0.035 0.000 2.432 40 c HA -0.212 4.358 4.570 0.000 0.000 0.277 40 c C 2.658 176.725 174.090 -0.038 0.000 1.249 40 c CA 1.248 57.557 56.329 -0.033 0.000 1.725 40 c CB -0.775 41.714 42.510 -0.034 0.000 2.028 40 c HN 0.688 nan 8.230 nan 0.000 0.477 41 D N 0.171 120.543 120.400 -0.047 0.000 2.108 41 D HA -0.141 4.499 4.640 0.000 0.000 0.190 41 D C 2.343 178.621 176.300 -0.038 0.000 0.995 41 D CA 2.573 56.544 54.000 -0.047 0.000 0.834 41 D CB -0.182 40.584 40.800 -0.058 0.000 0.967 41 D HN 0.649 nan 8.370 nan 0.000 0.446 42 E N -0.709 119.469 120.200 -0.037 0.000 2.515 42 E HA 0.013 4.363 4.350 0.000 0.000 0.201 42 E C 1.937 178.522 176.600 -0.024 0.000 1.071 42 E CA 1.424 57.806 56.400 -0.029 0.000 0.880 42 E CB -1.057 28.625 29.700 -0.029 0.000 0.828 42 E HN 0.473 nan 8.360 nan 0.000 0.540 43 R N -0.243 120.242 120.500 -0.025 0.000 2.206 43 R HA 0.401 4.741 4.340 0.000 0.000 0.198 43 R C 2.487 178.775 176.300 -0.019 0.000 0.986 43 R CA 1.105 57.193 56.100 -0.020 0.000 1.029 43 R CB -0.653 29.635 30.300 -0.020 0.000 0.966 43 R HN 0.407 nan 8.270 nan 0.000 0.487 44 V N 1.068 120.968 119.914 -0.022 0.000 2.436 44 V HA -0.104 4.016 4.120 0.000 0.000 0.240 44 V C 2.516 178.598 176.094 -0.019 0.000 1.040 44 V CA 1.710 63.998 62.300 -0.020 0.000 1.052 44 V CB 0.289 32.097 31.823 -0.024 0.000 0.707 44 V HN 0.650 nan 8.190 nan 0.000 0.469 45 S N 1.535 117.222 115.700 -0.021 0.000 2.584 45 S HA -0.140 4.330 4.470 0.000 0.000 0.240 45 S C 1.903 176.494 174.600 -0.016 0.000 0.975 45 S CA 1.174 59.363 58.200 -0.019 0.000 0.949 45 S CB -0.581 62.607 63.200 -0.021 0.000 0.761 45 S HN 0.729 nan 8.310 nan 0.000 0.536 46 S N 0.769 116.459 115.700 -0.016 0.000 2.446 46 S HA 0.176 4.646 4.470 0.000 0.000 0.225 46 S C 0.799 175.393 174.600 -0.012 0.000 1.016 46 S CA -0.217 57.975 58.200 -0.014 0.000 0.943 46 S CB -0.195 62.996 63.200 -0.014 0.000 0.786 46 S HN 0.491 nan 8.310 nan 0.000 0.508 47 R N 1.002 121.495 120.500 -0.012 0.000 2.598 47 R HA 0.633 4.973 4.340 0.000 0.000 0.279 47 R C 0.547 176.842 176.300 -0.009 0.000 0.984 47 R CA -0.053 56.041 56.100 -0.010 0.000 0.999 47 R CB 0.995 31.289 30.300 -0.009 0.000 1.114 47 R HN 0.024 nan 8.270 nan 0.000 0.493 48 S N 1.058 116.753 115.700 -0.008 0.000 2.458 48 S HA 0.050 4.520 4.470 0.000 0.000 0.223 48 S C -0.032 174.564 174.600 -0.006 0.000 1.019 48 S CA 0.358 58.554 58.200 -0.007 0.000 0.937 48 S CB 0.051 63.247 63.200 -0.006 0.000 0.788 48 S HN 0.602 nan 8.310 nan 0.000 0.511 49 Q N 1.232 121.028 119.800 -0.006 0.000 2.533 49 Q HA 0.407 4.747 4.340 0.000 0.000 0.251 49 Q C -1.747 174.249 176.000 -0.006 0.000 0.966 49 Q CA -0.096 55.704 55.803 -0.006 0.000 0.714 49 Q CB 1.066 29.802 28.738 -0.004 0.000 1.284 49 Q HN 0.085 nan 8.270 nan 0.000 0.478 50 T N 2.095 116.645 114.554 -0.007 0.000 2.982 50 T HA 0.197 4.547 4.350 0.000 0.000 0.321 50 T C 0.065 174.761 174.700 -0.007 0.000 1.229 50 T CA -0.557 61.539 62.100 -0.007 0.000 1.044 50 T CB 1.706 70.568 68.868 -0.009 0.000 1.184 50 T HN 0.425 nan 8.240 nan 0.000 0.477 51 E N 0.823 121.020 120.200 -0.006 0.000 2.318 51 E HA 0.023 4.373 4.350 0.000 0.000 0.193 51 E C 0.802 177.397 176.600 -0.008 0.000 0.998 51 E CA 0.168 56.565 56.400 -0.005 0.000 0.859 51 E CB 0.256 29.954 29.700 -0.003 0.000 0.812 51 E HN 0.722 nan 8.360 nan 0.000 0.492 52 E N 1.585 121.779 120.200 -0.009 0.000 2.508 52 E HA -0.077 4.273 4.350 0.000 0.000 0.266 52 E C -0.562 176.026 176.600 -0.019 0.000 1.010 52 E CA 0.479 56.872 56.400 -0.012 0.000 0.955 52 E CB 0.481 30.173 29.700 -0.013 0.000 0.946 52 E HN -0.156 nan 8.360 nan 0.000 0.454 53 D N 2.374 122.760 120.400 -0.024 0.000 2.490 53 D HA 0.248 4.888 4.640 0.000 0.000 0.232 53 D C -0.761 175.508 176.300 -0.051 0.000 1.053 53 D CA -0.528 53.448 54.000 -0.039 0.000 0.914 53 D CB 1.754 42.529 40.800 -0.041 0.000 1.431 53 D HN 0.418 nan 8.370 nan 0.000 0.483 54 c N 0.978 119.535 118.600 -0.072 0.000 2.563 54 c HA 0.091 4.661 4.570 0.000 0.000 0.307 54 c C 2.116 176.120 174.090 -0.143 0.000 1.371 54 c CA -0.199 56.081 56.329 -0.082 0.000 1.772 54 c CB -1.526 40.941 42.510 -0.071 0.000 2.283 54 c HN 0.691 nan 8.230 nan 0.000 0.570 55 T N -0.493 113.945 114.554 -0.194 0.000 2.701 55 T HA -0.230 4.120 4.350 0.000 0.000 0.263 55 T C 1.607 176.056 174.700 -0.418 0.000 1.040 55 T CA 1.741 63.588 62.100 -0.423 0.000 1.147 55 T CB -0.194 68.451 68.868 -0.372 0.000 0.865 55 T HN 0.687 nan 8.240 nan 0.000 0.426 56 E N 1.601 121.729 120.200 -0.120 0.000 2.026 56 E HA -0.318 4.032 4.350 0.000 0.000 0.206 56 E C 2.168 178.803 176.600 0.058 0.000 1.028 56 E CA 2.018 58.449 56.400 0.052 0.000 0.845 56 E CB -0.227 29.506 29.700 0.054 0.000 0.772 56 E HN 0.576 nan 8.360 nan 0.000 0.462 57 E N 0.608 120.816 120.200 0.014 0.000 2.086 57 E HA -0.239 4.111 4.350 0.000 0.000 0.200 57 E C 2.001 178.646 176.600 0.075 0.000 1.012 57 E CA 1.433 57.854 56.400 0.036 0.000 0.812 57 E CB -0.530 29.169 29.700 -0.002 0.000 0.743 57 E HN 0.332 nan 8.360 nan 0.000 0.453 58 L N -0.072 121.147 121.223 -0.006 0.000 2.012 58 L HA -0.160 4.180 4.340 0.000 0.000 0.210 58 L C 1.913 178.898 176.870 0.192 0.000 1.073 58 L CA 1.758 56.620 54.840 0.037 0.000 0.748 58 L CB -0.598 41.377 42.059 -0.140 0.000 0.891 58 L HN 0.023 nan 8.230 nan 0.000 0.431 59 F N 0.646 120.668 119.950 0.121 0.000 2.075 59 F HA -0.210 4.317 4.527 0.000 0.000 0.297 59 F C 2.531 178.404 175.800 0.122 0.000 1.113 59 F CA 1.513 59.580 58.000 0.111 0.000 1.218 59 F CB -1.362 37.686 39.000 0.080 0.000 0.984 59 F HN 0.225 nan 8.300 nan 0.000 0.472 60 D N -0.375 120.201 120.400 0.293 0.000 2.172 60 D HA -0.254 4.386 4.640 0.000 0.000 0.196 60 D C 2.179 178.590 176.300 0.185 0.000 0.999 60 D CA 1.492 55.586 54.000 0.156 0.000 0.856 60 D CB -0.695 40.166 40.800 0.102 0.000 0.934 60 D HN 0.253 nan 8.370 nan 0.000 0.453 61 F N 1.794 121.809 119.950 0.108 0.000 2.031 61 F HA -0.150 4.377 4.527 0.000 0.000 0.295 61 F C 2.325 178.201 175.800 0.127 0.000 1.133 61 F CA 1.122 59.176 58.000 0.091 0.000 1.188 61 F CB -0.776 38.260 39.000 0.061 0.000 0.974 61 F HN -0.168 nan 8.300 nan 0.000 0.473 62 L N -0.114 121.041 121.223 -0.114 0.000 1.978 62 L HA -0.354 3.986 4.340 0.000 0.000 0.218 62 L C 2.789 179.594 176.870 -0.109 0.000 1.075 62 L CA 1.993 56.725 54.840 -0.179 0.000 0.767 62 L CB -1.503 40.642 42.059 0.143 0.000 0.890 62 L HN 0.355 nan 8.230 nan 0.000 0.434 63 H N 0.505 119.543 119.070 -0.053 0.000 2.267 63 H HA -0.265 4.291 4.556 0.000 0.000 0.291 63 H C 2.113 177.402 175.328 -0.064 0.000 1.094 63 H CA 2.308 58.328 56.048 -0.047 0.000 1.227 63 H CB -0.012 29.737 29.762 -0.021 0.000 1.351 63 H HN 0.364 nan 8.280 nan 0.000 0.483 64 A N 1.380 124.307 122.820 0.178 0.000 1.902 64 A HA -0.163 4.157 4.320 0.000 0.000 0.217 64 A C 2.714 180.284 177.584 -0.023 0.000 1.181 64 A CA 1.565 53.659 52.037 0.096 0.000 0.623 64 A CB -0.661 18.356 19.000 0.027 0.000 0.818 64 A HN 0.496 nan 8.150 nan 0.000 0.443 65 R N 0.035 120.385 120.500 -0.250 0.000 2.126 65 R HA -0.196 4.144 4.340 0.000 0.000 0.224 65 R C 1.707 177.917 176.300 -0.150 0.000 1.128 65 R CA 2.236 58.159 56.100 -0.295 0.000 0.895 65 R CB -0.690 29.246 30.300 -0.607 0.000 0.817 65 R HN 0.500 nan 8.270 nan 0.000 0.435 66 D N -0.959 119.348 120.400 -0.156 0.000 2.239 66 D HA -0.225 4.415 4.640 0.000 0.000 0.202 66 D C 1.749 177.975 176.300 -0.124 0.000 0.993 66 D CA 1.657 55.583 54.000 -0.124 0.000 0.874 66 D CB -0.249 40.480 40.800 -0.117 0.000 0.922 66 D HN 0.467 nan 8.370 nan 0.000 0.464 67 H N 0.068 119.045 119.070 -0.155 0.000 2.353 67 H HA -0.185 4.371 4.556 0.000 0.000 0.298 67 H C 1.972 177.238 175.328 -0.104 0.000 1.103 67 H CA 2.057 58.022 56.048 -0.139 0.000 1.293 67 H CB -0.328 29.383 29.762 -0.084 0.000 1.372 67 H HN 0.465 nan 8.280 nan 0.000 0.501 68 c N -1.836 116.631 118.600 -0.221 0.000 2.504 68 c HA 0.190 4.760 4.570 0.000 0.000 0.279 68 c C 2.689 176.670 174.090 -0.182 0.000 1.358 68 c CA 0.130 56.320 56.329 -0.232 0.000 1.747 68 c CB -0.837 41.627 42.510 -0.077 0.000 2.037 68 c HN 0.380 nan 8.230 nan 0.000 0.503 69 V N 2.624 122.454 119.914 -0.140 0.000 2.317 69 V HA -0.266 3.854 4.120 0.000 0.000 0.251 69 V C 3.172 179.175 176.094 -0.151 0.000 1.065 69 V CA 2.680 64.914 62.300 -0.109 0.000 1.049 69 V CB -1.409 30.358 31.823 -0.094 0.000 0.651 69 V HN 0.733 nan 8.190 nan 0.000 0.450 70 A N -1.022 121.661 122.820 -0.230 0.000 1.968 70 A HA -0.155 4.165 4.320 0.000 0.000 0.217 70 A C 2.095 179.500 177.584 -0.298 0.000 1.169 70 A CA 1.701 53.553 52.037 -0.308 0.000 0.638 70 A CB -0.949 17.851 19.000 -0.333 0.000 0.812 70 A HN 0.831 nan 8.150 nan 0.000 0.446 71 H N -0.918 117.977 119.070 -0.292 0.000 2.553 71 H HA 0.354 4.910 4.556 0.000 0.000 0.269 71 H C 1.649 176.904 175.328 -0.123 0.000 1.011 71 H CA 1.247 57.162 56.048 -0.223 0.000 1.150 71 H CB -0.297 29.313 29.762 -0.254 0.000 1.339 71 H HN 0.632 nan 8.280 nan 0.000 0.604 72 K N -1.613 118.727 120.400 -0.101 0.000 2.705 72 K HA 0.217 4.537 4.320 0.000 0.000 0.197 72 K C 1.760 178.367 176.600 0.012 0.000 1.624 72 K CA 0.464 56.731 56.287 -0.035 0.000 1.197 72 K CB 0.116 32.597 32.500 -0.031 0.000 1.603 72 K HN 0.247 nan 8.250 nan 0.000 0.597 73 L N 1.062 122.286 121.223 0.001 0.000 2.021 73 L HA -0.179 4.161 4.340 0.000 0.000 0.215 73 L C 1.670 178.675 176.870 0.225 0.000 1.074 73 L CA 1.686 56.574 54.840 0.080 0.000 0.760 73 L CB -0.166 41.928 42.059 0.058 0.000 0.889 73 L HN 0.108 nan 8.230 nan 0.000 0.433 74 F N 0.652 120.581 119.950 -0.035 0.000 2.583 74 F HA -0.157 4.370 4.527 0.000 0.000 0.297 74 F C 2.293 178.079 175.800 -0.023 0.000 1.131 74 F CA 0.530 58.513 58.000 -0.028 0.000 1.467 74 F CB -1.059 37.923 39.000 -0.030 0.000 1.097 74 F HN 0.330 nan 8.300 nan 0.000 0.586 75 N N -0.709 118.078 118.700 0.146 0.000 2.171 75 N HA -0.099 4.641 4.740 0.000 0.000 0.184 75 N C 1.746 177.278 175.510 0.037 0.000 1.021 75 N CA 1.163 54.255 53.050 0.069 0.000 0.854 75 N CB -0.392 38.123 38.487 0.045 0.000 0.994 75 N HN 0.097 nan 8.380 nan 0.000 0.426 76 S N 0.463 116.188 115.700 0.041 0.000 2.593 76 S HA 0.216 4.686 4.470 0.000 0.000 0.217 76 S C 0.849 175.450 174.600 0.000 0.000 0.966 76 S CA -0.048 58.163 58.200 0.019 0.000 0.914 76 S CB 0.226 63.440 63.200 0.023 0.000 0.776 76 S HN 0.155 nan 8.310 nan 0.000 0.523 77 L N 1.389 122.603 121.223 -0.015 0.000 2.360 77 L HA 0.440 4.780 4.340 0.000 0.000 0.271 77 L C 0.382 177.193 176.870 -0.098 0.000 1.057 77 L CA -0.633 54.165 54.840 -0.070 0.000 0.803 77 L CB 0.968 42.946 42.059 -0.134 0.000 1.207 77 L HN -0.010 nan 8.230 nan 0.000 0.445 78 K N 0.000 120.342 120.400 -0.097 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 78 K CB 0.000 32.463 32.500 -0.061 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543