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 1ntk_1_H DATA FIRST_RESID 3 DATA SEQUENCE PKEEEEEEEE LVDPLTTVRE QcEQLEKCVK ARERLELCDE RVSSRSQTEE DATA SEQUENCE DCTEELLDFL 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.299 177.300 -0.001 0.000 0.000 3 P CA 0.000 63.099 63.100 -0.001 0.000 0.000 3 P CB 0.000 31.700 31.700 -0.001 0.000 0.000 4 K N 0.907 121.306 120.400 -0.001 0.000 2.217 4 K HA -0.067 4.253 4.320 0.000 0.000 0.202 4 K C 1.844 178.444 176.600 -0.001 0.000 1.051 4 K CA 1.850 58.136 56.287 -0.001 0.000 0.952 4 K CB 0.324 32.823 32.500 -0.001 0.000 0.736 4 K HN 0.408 nan 8.250 nan 0.000 0.453 5 E N 0.829 121.029 120.200 -0.001 0.000 2.152 5 E HA -0.189 4.161 4.350 0.000 0.000 0.192 5 E C 1.249 177.848 176.600 -0.001 0.000 0.983 5 E CA 1.180 57.580 56.400 -0.001 0.000 0.818 5 E CB 0.038 29.738 29.700 -0.000 0.000 0.758 5 E HN 0.451 nan 8.360 nan 0.000 0.467 6 E N 0.671 120.871 120.200 -0.001 0.000 2.268 6 E HA -0.191 4.159 4.350 0.000 0.000 0.195 6 E C 1.971 178.570 176.600 -0.002 0.000 0.995 6 E CA 0.945 57.344 56.400 -0.002 0.000 0.836 6 E CB -0.037 29.662 29.700 -0.002 0.000 0.763 6 E HN 0.439 nan 8.360 nan 0.000 0.491 7 E N 1.753 121.952 120.200 -0.002 0.000 2.047 7 E HA -0.233 4.117 4.350 0.000 0.000 0.191 7 E C 1.593 178.191 176.600 -0.003 0.000 0.987 7 E CA 1.096 57.495 56.400 -0.003 0.000 0.799 7 E CB 0.080 29.778 29.700 -0.003 0.000 0.752 7 E HN 0.284 nan 8.360 nan 0.000 0.449 8 E N 0.287 120.486 120.200 -0.002 0.000 2.106 8 E HA -0.193 4.157 4.350 0.000 0.000 0.192 8 E C 2.044 178.642 176.600 -0.002 0.000 0.984 8 E CA 1.048 57.447 56.400 -0.002 0.000 0.806 8 E CB -0.018 29.681 29.700 -0.001 0.000 0.750 8 E HN 0.203 nan 8.360 nan 0.000 0.458 9 E N 1.033 121.232 120.200 -0.002 0.000 2.118 9 E HA -0.197 4.153 4.350 0.000 0.000 0.195 9 E C 1.635 178.233 176.600 -0.003 0.000 0.992 9 E CA 1.193 57.592 56.400 -0.002 0.000 0.804 9 E CB 0.081 29.780 29.700 -0.002 0.000 0.741 9 E HN 0.293 nan 8.360 nan 0.000 0.458 10 E N -0.013 120.185 120.200 -0.004 0.000 2.008 10 E HA -0.127 4.223 4.350 0.000 0.000 0.191 10 E C 1.788 178.384 176.600 -0.006 0.000 0.986 10 E CA 1.042 57.439 56.400 -0.006 0.000 0.807 10 E CB -0.121 29.575 29.700 -0.007 0.000 0.766 10 E HN 0.176 nan 8.360 nan 0.000 0.450 11 E N 0.101 120.298 120.200 -0.005 0.000 2.515 11 E HA -0.137 4.213 4.350 0.000 0.000 0.201 11 E C 1.403 178.000 176.600 -0.004 0.000 1.071 11 E CA 0.437 56.833 56.400 -0.005 0.000 0.880 11 E CB 0.212 29.909 29.700 -0.005 0.000 0.828 11 E HN 0.182 nan 8.360 nan 0.000 0.540 12 E N -0.912 119.286 120.200 -0.004 0.000 2.474 12 E HA 0.106 4.456 4.350 0.000 0.000 0.215 12 E C 0.314 176.912 176.600 -0.003 0.000 0.867 12 E CA 0.164 56.562 56.400 -0.003 0.000 1.135 12 E CB 0.654 30.353 29.700 -0.002 0.000 1.147 12 E HN 0.075 nan 8.360 nan 0.000 0.534 13 L N -1.396 119.825 121.223 -0.003 0.000 2.834 13 L HA 0.469 4.809 4.340 0.000 0.000 0.236 13 L C -0.273 176.594 176.870 -0.006 0.000 1.457 13 L CA -1.156 53.682 54.840 -0.003 0.000 1.512 13 L CB 0.820 42.878 42.059 -0.001 0.000 1.761 13 L HN -0.327 nan 8.230 nan 0.000 0.515 14 V N 1.148 121.059 119.914 -0.005 0.000 3.456 14 V HA -0.117 4.003 4.120 0.000 0.000 0.495 14 V C -1.581 174.506 176.094 -0.011 0.000 0.682 14 V CA 0.811 63.106 62.300 -0.008 0.000 2.042 14 V CB -0.170 31.647 31.823 -0.009 0.000 2.479 14 V HN 0.944 nan 8.190 nan 0.000 0.506 15 D N 5.983 126.375 120.400 -0.012 0.000 2.633 15 D HA 0.463 5.103 4.640 0.000 0.000 0.198 15 D C -1.763 174.526 176.300 -0.018 0.000 1.273 15 D CA -0.708 53.281 54.000 -0.018 0.000 0.830 15 D CB 2.132 42.923 40.800 -0.014 0.000 1.771 15 D HN 0.188 nan 8.370 nan 0.000 0.547 16 P HA -0.052 nan 4.420 nan 0.000 0.221 16 P C 1.454 178.744 177.300 -0.017 0.000 1.145 16 P CA 0.213 63.297 63.100 -0.027 0.000 0.795 16 P CB 0.326 31.996 31.700 -0.049 0.000 0.775 17 L N -0.718 120.494 121.223 -0.018 0.000 2.027 17 L HA -0.096 4.244 4.340 0.000 0.000 0.206 17 L C 2.024 178.900 176.870 0.010 0.000 1.074 17 L CA 2.181 57.018 54.840 -0.004 0.000 0.745 17 L CB -1.541 40.515 42.059 -0.005 0.000 0.898 17 L HN -0.084 nan 8.230 nan 0.000 0.433 18 T N -1.605 112.954 114.554 0.010 0.000 2.777 18 T HA -0.179 4.171 4.350 0.000 0.000 0.266 18 T C 1.829 176.541 174.700 0.020 0.000 1.040 18 T CA 1.725 63.836 62.100 0.018 0.000 1.141 18 T CB -0.458 68.420 68.868 0.017 0.000 0.868 18 T HN 0.583 nan 8.240 nan 0.000 0.444 19 T N 1.238 115.800 114.554 0.014 0.000 2.759 19 T HA -0.112 4.238 4.350 0.000 0.000 0.269 19 T C 1.951 176.664 174.700 0.021 0.000 1.042 19 T CA 1.380 63.489 62.100 0.015 0.000 1.140 19 T CB -0.523 68.350 68.868 0.009 0.000 0.864 19 T HN 0.174 nan 8.240 nan 0.000 0.455 20 V N 0.858 120.785 119.914 0.021 0.000 2.346 20 V HA 0.038 4.158 4.120 0.000 0.000 0.244 20 V C 2.932 179.045 176.094 0.031 0.000 1.037 20 V CA 1.635 63.952 62.300 0.027 0.000 1.029 20 V CB -0.621 31.220 31.823 0.030 0.000 0.663 20 V HN 0.409 nan 8.190 nan 0.000 0.454 21 R N 0.013 120.531 120.500 0.030 0.000 2.115 21 R HA -0.279 4.061 4.340 0.000 0.000 0.239 21 R C 2.390 178.722 176.300 0.053 0.000 1.133 21 R CA 2.362 58.483 56.100 0.035 0.000 0.935 21 R CB -0.400 29.925 30.300 0.042 0.000 0.853 21 R HN 0.565 nan 8.270 nan 0.000 0.433 22 E N 0.216 120.449 120.200 0.054 0.000 2.160 22 E HA -0.264 4.086 4.350 0.000 0.000 0.195 22 E C 2.049 178.680 176.600 0.052 0.000 0.991 22 E CA 1.226 57.662 56.400 0.059 0.000 0.810 22 E CB 0.093 29.820 29.700 0.045 0.000 0.742 22 E HN 0.317 nan 8.360 nan 0.000 0.466 23 Q N -0.800 119.025 119.800 0.041 0.000 2.230 23 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 23 Q C 1.923 177.945 176.000 0.038 0.000 0.963 23 Q CA 1.068 56.893 55.803 0.036 0.000 0.866 23 Q CB 0.072 28.828 28.738 0.030 0.000 0.931 23 Q HN 0.325 nan 8.270 nan 0.000 0.452 24 c N 0.319 118.942 118.600 0.038 0.000 2.485 24 c HA 0.034 4.604 4.570 0.000 0.000 0.278 24 c C 2.047 176.162 174.090 0.043 0.000 1.356 24 c CA 0.301 56.648 56.329 0.030 0.000 1.747 24 c CB -0.393 42.127 42.510 0.016 0.000 2.001 24 c HN 0.573 nan 8.230 nan 0.000 0.501 25 E N 0.417 120.664 120.200 0.077 0.000 2.515 25 E HA -0.189 4.161 4.350 0.000 0.000 0.201 25 E C 2.186 178.873 176.600 0.145 0.000 1.071 25 E CA 0.394 56.897 56.400 0.171 0.000 0.880 25 E CB -0.020 29.813 29.700 0.221 0.000 0.828 25 E HN 0.745 nan 8.360 nan 0.000 0.540 26 Q N -0.325 119.526 119.800 0.086 0.000 2.324 26 Q HA -0.010 4.330 4.340 0.000 0.000 0.207 26 Q C 0.462 176.492 176.000 0.050 0.000 0.928 26 Q CA -0.094 55.746 55.803 0.062 0.000 0.890 26 Q CB 0.265 29.029 28.738 0.044 0.000 1.001 26 Q HN 0.141 nan 8.270 nan 0.000 0.517 27 L N 2.770 124.017 121.223 0.040 0.000 2.439 27 L HA 0.031 4.371 4.340 0.000 0.000 0.269 27 L C 1.555 178.442 176.870 0.027 0.000 1.179 27 L CA 0.955 55.810 54.840 0.024 0.000 0.828 27 L CB 0.890 42.954 42.059 0.008 0.000 1.106 27 L HN 0.515 nan 8.230 nan 0.000 0.467 28 E N 2.298 122.507 120.200 0.015 0.000 2.485 28 E HA -0.399 3.951 4.350 0.000 0.000 0.251 28 E C 1.518 178.130 176.600 0.021 0.000 1.042 28 E CA 3.335 59.742 56.400 0.012 0.000 1.158 28 E CB 0.183 29.882 29.700 -0.002 0.000 1.065 28 E HN 0.635 nan 8.360 nan 0.000 0.502 29 K N -0.174 120.231 120.400 0.009 0.000 2.218 29 K HA -0.148 4.172 4.320 0.000 0.000 0.205 29 K C 2.180 178.816 176.600 0.061 0.000 1.046 29 K CA 1.763 58.057 56.287 0.012 0.000 0.933 29 K CB -0.441 32.045 32.500 -0.024 0.000 0.728 29 K HN 0.284 nan 8.250 nan 0.000 0.454 30 C N 0.065 119.417 119.300 0.087 0.000 2.543 30 C HA -0.043 4.417 4.460 0.000 0.000 0.281 30 C C 2.640 177.765 174.990 0.226 0.000 1.276 30 C CA 0.436 59.577 59.018 0.205 0.000 1.700 30 C CB -0.884 26.966 27.740 0.183 0.000 2.093 30 C HN 0.426 nan 8.230 nan 0.000 0.488 31 V N 0.810 120.801 119.914 0.128 0.000 2.469 31 V HA -0.244 3.876 4.120 0.000 0.000 0.251 31 V C 2.246 178.368 176.094 0.047 0.000 1.064 31 V CA 2.398 64.741 62.300 0.072 0.000 1.066 31 V CB -0.904 30.945 31.823 0.043 0.000 0.667 31 V HN 0.587 nan 8.190 nan 0.000 0.461 32 K N 0.977 121.410 120.400 0.054 0.000 2.031 32 K HA 0.121 4.441 4.320 0.000 0.000 0.205 32 K C 2.231 178.858 176.600 0.046 0.000 1.049 32 K CA 1.337 57.645 56.287 0.035 0.000 0.939 32 K CB -0.494 32.021 32.500 0.025 0.000 0.717 32 K HN 0.520 nan 8.250 nan 0.000 0.438 33 A N 0.715 123.593 122.820 0.097 0.000 2.119 33 A HA -0.078 4.242 4.320 0.000 0.000 0.217 33 A C 1.999 179.632 177.584 0.082 0.000 1.153 33 A CA 0.984 53.098 52.037 0.129 0.000 0.692 33 A CB -0.315 18.816 19.000 0.218 0.000 0.799 33 A HN 0.248 nan 8.150 nan 0.000 0.458 34 R N 0.132 120.635 120.500 0.005 0.000 2.100 34 R HA -0.071 4.269 4.340 0.000 0.000 0.220 34 R C 2.047 178.273 176.300 -0.124 0.000 1.091 34 R CA 1.218 57.182 56.100 -0.226 0.000 0.986 34 R CB -0.135 29.966 30.300 -0.332 0.000 0.888 34 R HN 0.796 nan 8.270 nan 0.000 0.444 35 E N -0.024 120.143 120.200 -0.055 0.000 2.418 35 E HA -0.155 4.195 4.350 0.000 0.000 0.197 35 E C 1.448 178.031 176.600 -0.029 0.000 1.026 35 E CA 0.589 56.965 56.400 -0.040 0.000 0.862 35 E CB 0.063 29.750 29.700 -0.022 0.000 0.799 35 E HN 0.269 nan 8.360 nan 0.000 0.518 36 R N 0.110 120.598 120.500 -0.020 0.000 2.173 36 R HA 0.065 4.405 4.340 0.000 0.000 0.208 36 R C 2.396 178.685 176.300 -0.019 0.000 1.035 36 R CA 0.712 56.805 56.100 -0.011 0.000 1.004 36 R CB -0.132 30.172 30.300 0.006 0.000 0.917 36 R HN 0.200 nan 8.270 nan 0.000 0.462 37 L N 1.062 122.261 121.223 -0.039 0.000 2.162 37 L HA 0.021 4.361 4.340 0.000 0.000 0.205 37 L C 1.614 178.445 176.870 -0.065 0.000 1.086 37 L CA 1.693 56.500 54.840 -0.055 0.000 0.778 37 L CB 0.036 42.035 42.059 -0.100 0.000 0.928 37 L HN -0.021 nan 8.230 nan 0.000 0.446 38 E N -0.214 119.940 120.200 -0.077 0.000 2.107 38 E HA -0.154 4.196 4.350 0.000 0.000 0.191 38 E C 2.272 178.847 176.600 -0.041 0.000 0.982 38 E CA 1.157 57.518 56.400 -0.064 0.000 0.809 38 E CB -0.168 29.491 29.700 -0.069 0.000 0.756 38 E HN 0.494 nan 8.360 nan 0.000 0.459 39 L N 0.801 122.005 121.223 -0.033 0.000 2.046 39 L HA -0.223 4.117 4.340 0.000 0.000 0.208 39 L C 2.745 179.604 176.870 -0.019 0.000 1.077 39 L CA 1.425 56.252 54.840 -0.022 0.000 0.747 39 L CB -0.379 41.669 42.059 -0.017 0.000 0.896 39 L HN 0.465 nan 8.230 nan 0.000 0.432 40 C N -2.277 117.012 119.300 -0.019 0.000 2.467 40 C HA -0.071 4.389 4.460 0.000 0.000 0.279 40 C C 2.299 177.280 174.990 -0.016 0.000 1.347 40 C CA -0.016 58.994 59.018 -0.014 0.000 1.748 40 C CB -0.660 27.075 27.740 -0.009 0.000 1.977 40 C HN 0.467 nan 8.230 nan 0.000 0.501 41 D N 1.342 121.727 120.400 -0.024 0.000 2.108 41 D HA -0.147 4.493 4.640 0.000 0.000 0.190 41 D C 2.186 178.474 176.300 -0.019 0.000 0.995 41 D CA 1.968 55.953 54.000 -0.025 0.000 0.834 41 D CB -0.464 40.314 40.800 -0.037 0.000 0.967 41 D HN 0.682 nan 8.370 nan 0.000 0.446 42 E N 0.226 120.413 120.200 -0.021 0.000 2.049 42 E HA -0.210 4.140 4.350 0.000 0.000 0.198 42 E C 2.208 178.801 176.600 -0.012 0.000 1.007 42 E CA 0.914 57.304 56.400 -0.016 0.000 0.809 42 E CB -0.101 29.589 29.700 -0.017 0.000 0.749 42 E HN 0.130 nan 8.360 nan 0.000 0.450 43 R N 0.443 120.936 120.500 -0.012 0.000 2.133 43 R HA -0.197 4.143 4.340 0.000 0.000 0.247 43 R C 1.972 178.268 176.300 -0.007 0.000 1.151 43 R CA 1.519 57.613 56.100 -0.009 0.000 0.971 43 R CB -0.080 30.215 30.300 -0.008 0.000 0.866 43 R HN 0.092 nan 8.270 nan 0.000 0.447 44 V N -0.352 119.558 119.914 -0.007 0.000 3.125 44 V HA -0.046 4.074 4.120 0.000 0.000 0.249 44 V C 1.562 177.653 176.094 -0.005 0.000 1.113 44 V CA 1.453 63.751 62.300 -0.005 0.000 1.106 44 V CB 0.866 32.687 31.823 -0.003 0.000 0.768 44 V HN 0.490 nan 8.190 nan 0.000 0.468 45 S N -1.445 114.251 115.700 -0.007 0.000 2.575 45 S HA 0.023 4.493 4.470 0.000 0.000 0.215 45 S C 1.817 176.413 174.600 -0.007 0.000 0.966 45 S CA 0.753 58.949 58.200 -0.007 0.000 0.911 45 S CB 0.419 63.614 63.200 -0.008 0.000 0.780 45 S HN 0.414 nan 8.310 nan 0.000 0.514 46 S N 2.530 118.226 115.700 -0.007 0.000 2.317 46 S HA 0.083 4.553 4.470 0.000 0.000 0.212 46 S C 1.174 175.771 174.600 -0.005 0.000 1.030 46 S CA 0.149 58.345 58.200 -0.006 0.000 0.970 46 S CB -0.202 62.994 63.200 -0.007 0.000 0.928 46 S HN 0.517 nan 8.310 nan 0.000 0.451 47 R N 2.242 122.739 120.500 -0.004 0.000 4.556 47 R HA 0.191 4.531 4.340 0.000 0.000 0.197 47 R C 0.926 177.225 176.300 -0.003 0.000 1.791 47 R CA 0.091 56.189 56.100 -0.003 0.000 1.526 47 R CB -0.364 29.935 30.300 -0.003 0.000 1.410 47 R HN 0.339 nan 8.270 nan 0.000 0.826 48 S N 0.655 116.354 115.700 -0.003 0.000 2.650 48 S HA -0.128 4.342 4.470 0.000 0.000 0.256 48 S C 0.298 174.897 174.600 -0.002 0.000 0.975 48 S CA 1.057 59.255 58.200 -0.003 0.000 0.972 48 S CB -0.043 63.155 63.200 -0.003 0.000 0.758 48 S HN 0.347 nan 8.310 nan 0.000 0.542 49 Q N -0.319 119.480 119.800 -0.002 0.000 2.462 49 Q HA 0.242 4.582 4.340 0.000 0.000 0.285 49 Q C -0.401 175.599 176.000 -0.001 0.000 1.035 49 Q CA 0.032 55.835 55.803 -0.001 0.000 0.799 49 Q CB 1.580 30.317 28.738 -0.001 0.000 1.452 49 Q HN 0.213 nan 8.270 nan 0.000 0.404 50 T N 0.524 115.078 114.554 -0.000 0.000 2.898 50 T HA -0.240 4.110 4.350 0.000 0.000 0.464 50 T C -0.262 174.439 174.700 0.000 0.000 0.778 50 T CA 2.052 64.153 62.100 0.000 0.000 2.398 50 T CB -0.588 68.280 68.868 0.000 0.000 1.647 50 T HN 0.692 nan 8.240 nan 0.000 0.549 51 E N 1.117 121.318 120.200 0.001 0.000 2.281 51 E HA 0.408 4.758 4.350 0.000 0.000 0.255 51 E C 0.480 177.081 176.600 0.002 0.000 1.229 51 E CA -0.407 55.994 56.400 0.001 0.000 0.908 51 E CB 0.458 30.158 29.700 0.000 0.000 1.670 51 E HN 0.659 nan 8.360 nan 0.000 0.480 52 E N 0.617 120.819 120.200 0.002 0.000 4.191 52 E HA 0.151 4.501 4.350 0.000 0.000 0.576 52 E C -0.197 176.406 176.600 0.004 0.000 0.354 52 E CA 0.066 56.468 56.400 0.003 0.000 3.711 52 E CB 0.092 29.794 29.700 0.003 0.000 2.371 52 E HN 0.271 nan 8.360 nan 0.000 0.331 53 D N -2.504 117.899 120.400 0.005 0.000 2.781 53 D HA 0.412 5.052 4.640 0.000 0.000 0.295 53 D C -1.300 175.004 176.300 0.007 0.000 1.143 53 D CA -0.841 53.163 54.000 0.006 0.000 1.076 53 D CB 2.099 42.904 40.800 0.009 0.000 1.444 53 D HN 0.411 nan 8.370 nan 0.000 0.567 54 C N 0.123 119.428 119.300 0.009 0.000 3.905 54 C HA 0.146 4.606 4.460 0.000 0.000 0.330 54 C C 1.626 176.627 174.990 0.018 0.000 2.776 54 C CA -0.165 58.859 59.018 0.010 0.000 1.565 54 C CB -0.845 26.898 27.740 0.004 0.000 3.175 54 C HN 0.664 nan 8.230 nan 0.000 0.359 55 T N 0.845 115.412 114.554 0.021 0.000 2.684 55 T HA -0.246 4.104 4.350 0.000 0.000 0.267 55 T C 1.662 176.384 174.700 0.038 0.000 1.036 55 T CA 2.258 64.375 62.100 0.029 0.000 1.148 55 T CB -0.044 68.840 68.868 0.027 0.000 0.863 55 T HN 0.761 nan 8.240 nan 0.000 0.436 56 E N 0.746 120.965 120.200 0.033 0.000 2.048 56 E HA -0.252 4.098 4.350 0.000 0.000 0.202 56 E C 2.034 178.662 176.600 0.047 0.000 1.021 56 E CA 1.710 58.132 56.400 0.037 0.000 0.825 56 E CB -0.045 29.671 29.700 0.026 0.000 0.756 56 E HN 0.453 nan 8.360 nan 0.000 0.454 57 E N 0.047 120.271 120.200 0.040 0.000 2.338 57 E HA -0.143 4.207 4.350 0.000 0.000 0.197 57 E C 1.666 178.314 176.600 0.081 0.000 1.007 57 E CA 0.455 56.883 56.400 0.047 0.000 0.849 57 E CB -0.090 29.623 29.700 0.022 0.000 0.774 57 E HN 0.244 nan 8.360 nan 0.000 0.506 58 L N 0.050 121.324 121.223 0.085 0.000 2.023 58 L HA -0.034 4.306 4.340 0.000 0.000 0.205 58 L C 1.757 178.745 176.870 0.197 0.000 1.073 58 L CA 1.486 56.410 54.840 0.139 0.000 0.745 58 L CB -0.551 41.568 42.059 0.101 0.000 0.900 58 L HN 0.133 nan 8.230 nan 0.000 0.435 59 L N -0.062 121.240 121.223 0.131 0.000 2.043 59 L HA -0.277 4.063 4.340 0.000 0.000 0.212 59 L C 2.189 179.143 176.870 0.141 0.000 1.075 59 L CA 1.578 56.491 54.840 0.122 0.000 0.752 59 L CB -1.048 41.065 42.059 0.091 0.000 0.891 59 L HN 0.311 nan 8.230 nan 0.000 0.432 60 D N -0.503 119.975 120.400 0.129 0.000 2.178 60 D HA -0.216 4.424 4.640 0.000 0.000 0.201 60 D C 1.859 178.243 176.300 0.141 0.000 0.980 60 D CA 1.165 55.226 54.000 0.101 0.000 0.842 60 D CB -0.286 40.550 40.800 0.060 0.000 0.948 60 D HN 0.359 nan 8.370 nan 0.000 0.472 61 F N 1.054 121.031 119.950 0.046 0.000 2.128 61 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 61 F C 1.983 177.826 175.800 0.072 0.000 1.100 61 F CA 0.922 58.949 58.000 0.045 0.000 1.260 61 F CB -0.162 38.856 39.000 0.030 0.000 1.009 61 F HN -0.159 nan 8.300 nan 0.000 0.476 62 L N -0.171 120.967 121.223 -0.141 0.000 2.131 62 L HA -0.228 4.112 4.340 0.000 0.000 0.210 62 L C 2.486 179.298 176.870 -0.095 0.000 1.092 62 L CA 1.722 56.433 54.840 -0.216 0.000 0.759 62 L CB -1.025 41.026 42.059 -0.013 0.000 0.903 62 L HN 0.358 nan 8.230 nan 0.000 0.435 63 H N -0.166 118.853 119.070 -0.085 0.000 2.256 63 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 63 H C 2.273 177.578 175.328 -0.038 0.000 1.071 63 H CA 1.659 57.688 56.048 -0.031 0.000 1.280 63 H CB 0.125 29.887 29.762 -0.001 0.000 1.370 63 H HN 0.283 nan 8.280 nan 0.000 0.490 64 A N 0.938 123.858 122.820 0.167 0.000 1.940 64 A HA -0.217 4.103 4.320 0.000 0.000 0.219 64 A C 2.395 179.968 177.584 -0.018 0.000 1.176 64 A CA 1.794 53.861 52.037 0.050 0.000 0.631 64 A CB -0.688 18.298 19.000 -0.023 0.000 0.814 64 A HN 0.529 nan 8.150 nan 0.000 0.446 65 R N -0.484 119.916 120.500 -0.167 0.000 2.051 65 R HA -0.107 4.233 4.340 0.000 0.000 0.225 65 R C 1.427 177.687 176.300 -0.065 0.000 1.155 65 R CA 1.431 57.417 56.100 -0.190 0.000 0.945 65 R CB -0.430 29.597 30.300 -0.456 0.000 0.840 65 R HN 0.403 nan 8.270 nan 0.000 0.432 66 D N -0.385 119.965 120.400 -0.084 0.000 2.315 66 D HA -0.201 4.439 4.640 0.000 0.000 0.211 66 D C 1.558 177.862 176.300 0.007 0.000 0.977 66 D CA 1.259 55.236 54.000 -0.039 0.000 0.894 66 D CB -0.218 40.544 40.800 -0.063 0.000 0.910 66 D HN 0.486 nan 8.370 nan 0.000 0.490 67 H N 0.315 119.358 119.070 -0.046 0.000 2.256 67 H HA -0.134 4.422 4.556 -0.000 0.000 0.301 67 H C 2.410 177.756 175.328 0.031 0.000 1.062 67 H CA 2.725 58.769 56.048 -0.008 0.000 1.283 67 H CB -0.168 29.619 29.762 0.041 0.000 1.379 67 H HN 0.269 nan 8.280 nan 0.000 0.493 68 c N 0.016 118.780 118.600 0.273 0.000 2.449 68 c HA 0.050 4.620 4.570 0.000 0.000 0.283 68 c C 2.552 176.717 174.090 0.124 0.000 1.453 68 c CA 0.233 56.673 56.329 0.185 0.000 1.779 68 c CB -1.254 41.312 42.510 0.093 0.000 1.779 68 c HN 0.429 nan 8.230 nan 0.000 0.546 69 V N 2.020 121.982 119.914 0.080 0.000 2.307 69 V HA -0.103 4.017 4.120 0.000 0.000 0.245 69 V C 3.187 179.331 176.094 0.083 0.000 1.045 69 V CA 2.368 64.705 62.300 0.063 0.000 1.024 69 V CB -1.233 30.607 31.823 0.029 0.000 0.651 69 V HN 0.660 nan 8.190 nan 0.000 0.449 70 A N -1.257 121.591 122.820 0.048 0.000 2.019 70 A HA -0.275 4.045 4.320 0.000 0.000 0.219 70 A C 2.002 179.595 177.584 0.015 0.000 1.164 70 A CA 2.066 54.109 52.037 0.012 0.000 0.644 70 A CB -0.807 18.136 19.000 -0.096 0.000 0.805 70 A HN 0.734 nan 8.150 nan 0.000 0.449 71 H N 0.062 119.114 119.070 -0.030 0.000 2.321 71 H HA -0.056 4.500 4.556 -0.000 0.000 0.300 71 H C 1.896 177.240 175.328 0.027 0.000 1.087 71 H CA 2.334 58.376 56.048 -0.011 0.000 1.319 71 H CB 0.161 29.937 29.762 0.023 0.000 1.379 71 H HN 0.529 nan 8.280 nan 0.000 0.501 72 K N -0.473 120.033 120.400 0.177 0.000 2.350 72 K HA 0.086 4.406 4.320 0.000 0.000 0.196 72 K C 2.109 178.777 176.600 0.113 0.000 1.084 72 K CA 0.299 56.664 56.287 0.130 0.000 0.967 72 K CB 0.004 32.577 32.500 0.122 0.000 0.950 72 K HN 0.150 nan 8.250 nan 0.000 0.512 73 L N 1.091 122.390 121.223 0.126 0.000 2.040 73 L HA -0.277 4.063 4.340 0.000 0.000 0.228 73 L C 2.050 178.986 176.870 0.111 0.000 1.092 73 L CA 1.901 56.811 54.840 0.117 0.000 0.805 73 L CB -0.313 41.843 42.059 0.161 0.000 0.905 73 L HN 0.066 nan 8.230 nan 0.000 0.443 74 F N 0.172 120.110 119.950 -0.020 0.000 2.449 74 F HA -0.203 4.324 4.527 0.000 0.000 0.299 74 F C 2.224 178.012 175.800 -0.020 0.000 1.092 74 F CA 1.450 59.435 58.000 -0.025 0.000 1.446 74 F CB -0.630 38.347 39.000 -0.038 0.000 1.084 74 F HN 0.328 nan 8.300 nan 0.000 0.567 75 N N -0.627 118.139 118.700 0.110 0.000 2.331 75 N HA -0.121 4.619 4.740 0.000 0.000 0.180 75 N C 1.816 177.331 175.510 0.009 0.000 1.019 75 N CA 1.278 54.361 53.050 0.055 0.000 0.881 75 N CB -0.094 38.422 38.487 0.049 0.000 0.972 75 N HN 0.022 nan 8.380 nan 0.000 0.435 76 S N -0.040 115.650 115.700 -0.016 0.000 2.377 76 S HA 0.159 4.629 4.470 0.000 0.000 0.223 76 S C 0.539 175.093 174.600 -0.077 0.000 1.030 76 S CA -0.032 58.145 58.200 -0.039 0.000 0.970 76 S CB -0.032 63.146 63.200 -0.037 0.000 0.830 76 S HN 0.267 nan 8.310 nan 0.000 0.473 77 L N 2.845 123.980 121.223 -0.148 0.000 2.499 77 L HA 0.101 4.441 4.340 0.000 0.000 0.273 77 L C 0.718 177.513 176.870 -0.124 0.000 1.195 77 L CA -0.229 54.492 54.840 -0.199 0.000 0.882 77 L CB -0.054 41.753 42.059 -0.421 0.000 1.133 77 L HN 0.177 nan 8.230 nan 0.000 0.483 78 K N 0.000 120.345 120.400 -0.092 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 78 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543