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 1rhp_1_B DATA FIRST_RESID 7 DATA SEQUENCE DLQcLcVKTT SQVRPRHITS LEVIKAGPHc PTAQLIATLK NGRKIcLDLQ DATA SEQUENCE APLYKKIIKK LLES 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.324 176.300 0.041 0.000 2.045 7 D CA 0.000 54.010 54.000 0.017 0.000 0.868 7 D CB 0.000 40.808 40.800 0.013 0.000 0.688 8 L N 1.093 122.343 121.223 0.045 0.000 2.757 8 L HA -0.041 4.299 4.340 -0.000 0.000 0.243 8 L C 0.042 176.955 176.870 0.071 0.000 1.182 8 L CA 1.148 56.026 54.840 0.063 0.000 0.851 8 L CB -0.264 41.816 42.059 0.035 0.000 0.989 8 L HN 0.138 nan 8.230 nan 0.000 0.457 9 Q N 0.055 119.888 119.800 0.054 0.000 2.222 9 Q HA 0.242 4.582 4.340 -0.000 0.000 0.252 9 Q C -0.544 175.495 176.000 0.065 0.000 0.926 9 Q CA -0.449 55.381 55.803 0.045 0.000 0.899 9 Q CB 1.822 30.570 28.738 0.017 0.000 1.250 9 Q HN 0.222 nan 8.270 nan 0.000 0.441 10 c N 2.747 121.383 118.600 0.061 0.000 2.585 10 c HA 0.156 4.726 4.570 -0.000 0.000 0.406 10 c C 2.401 176.508 174.090 0.028 0.000 1.312 10 c CA -0.335 56.032 56.329 0.065 0.000 1.924 10 c CB -0.691 41.845 42.510 0.044 0.000 2.578 10 c HN 0.851 nan 8.230 nan 0.000 0.580 11 L N 2.064 123.297 121.223 0.017 0.000 2.005 11 L HA -0.050 4.289 4.340 -0.000 0.000 0.207 11 L C 1.279 178.150 176.870 0.002 0.000 1.072 11 L CA 1.334 56.173 54.840 -0.002 0.000 0.744 11 L CB -0.207 41.844 42.059 -0.014 0.000 0.895 11 L HN 0.689 nan 8.230 nan 0.000 0.433 12 c N 0.097 118.700 118.600 0.005 0.000 2.540 12 c HA 0.088 4.658 4.570 -0.000 0.000 0.377 12 c C 1.872 175.963 174.090 0.002 0.000 1.274 12 c CA -0.660 55.669 56.329 0.001 0.000 1.718 12 c CB 0.310 42.818 42.510 -0.003 0.000 2.391 12 c HN 0.222 nan 8.230 nan 0.000 0.565 13 V N 3.266 123.180 119.914 0.001 0.000 2.725 13 V HA 0.065 4.185 4.120 -0.000 0.000 0.247 13 V C 0.881 176.975 176.094 0.000 0.000 1.058 13 V CA 1.635 63.935 62.300 0.001 0.000 1.080 13 V CB -0.123 31.701 31.823 0.001 0.000 0.713 13 V HN 0.848 nan 8.190 nan 0.000 0.465 14 K N -0.840 119.559 120.400 -0.001 0.000 2.527 14 K HA 0.405 4.725 4.320 -0.000 0.000 0.260 14 K C -0.081 176.518 176.600 -0.001 0.000 0.937 14 K CA -0.181 56.105 56.287 -0.000 0.000 0.826 14 K CB 2.314 34.814 32.500 0.001 0.000 1.359 14 K HN 0.197 nan 8.250 nan 0.000 0.434 15 T N -1.944 112.609 114.554 -0.000 0.000 3.225 15 T HA 0.337 4.686 4.350 -0.000 0.000 0.347 15 T C 0.180 174.883 174.700 0.005 0.000 1.254 15 T CA -0.099 62.001 62.100 0.000 0.000 0.950 15 T CB 0.385 69.253 68.868 -0.000 0.000 1.873 15 T HN 0.558 nan 8.240 nan 0.000 0.563 16 T N -0.233 114.327 114.554 0.010 0.000 3.560 16 T HA 0.273 4.623 4.350 -0.000 0.000 0.256 16 T C 0.471 175.184 174.700 0.022 0.000 0.734 16 T CA -0.713 61.396 62.100 0.014 0.000 1.407 16 T CB -0.037 68.839 68.868 0.013 0.000 0.933 16 T HN 0.491 nan 8.240 nan 0.000 0.561 17 S N 1.372 117.085 115.700 0.022 0.000 2.592 17 S HA -0.074 4.396 4.470 -0.000 0.000 0.256 17 S C 0.643 175.262 174.600 0.031 0.000 0.974 17 S CA 0.795 59.011 58.200 0.028 0.000 0.963 17 S CB -0.263 62.951 63.200 0.023 0.000 0.750 17 S HN 0.758 nan 8.310 nan 0.000 0.538 18 Q N -0.748 119.072 119.800 0.033 0.000 2.438 18 Q HA 0.673 5.013 4.340 -0.000 0.000 0.272 18 Q C -1.621 174.406 176.000 0.046 0.000 0.994 18 Q CA -0.432 55.394 55.803 0.037 0.000 0.887 18 Q CB 1.967 30.724 28.738 0.032 0.000 1.432 18 Q HN 0.019 nan 8.270 nan 0.000 0.392 19 V N 2.832 122.781 119.914 0.057 0.000 3.174 19 V HA 0.557 4.677 4.120 -0.000 0.000 0.280 19 V C -1.908 174.239 176.094 0.088 0.000 1.554 19 V CA -0.723 61.629 62.300 0.086 0.000 1.016 19 V CB 2.203 34.073 31.823 0.079 0.000 1.197 19 V HN 0.865 nan 8.190 nan 0.000 0.453 20 R N 5.286 125.869 120.500 0.137 0.000 2.234 20 R HA 0.453 4.792 4.340 -0.000 0.000 0.324 20 R C -1.868 174.419 176.300 -0.022 0.000 1.054 20 R CA -1.417 54.687 56.100 0.006 0.000 0.912 20 R CB 1.669 31.886 30.300 -0.140 0.000 1.030 20 R HN 0.596 nan 8.270 nan 0.000 0.455 21 P HA -0.172 nan 4.420 nan 0.000 0.223 21 P C 0.308 177.588 177.300 -0.033 0.000 1.144 21 P CA 1.095 64.191 63.100 -0.008 0.000 0.783 21 P CB 0.033 31.728 31.700 -0.009 0.000 0.771 22 R N -1.472 118.962 120.500 -0.110 0.000 2.340 22 R HA 0.003 4.343 4.340 -0.000 0.000 0.215 22 R C 1.054 177.274 176.300 -0.134 0.000 1.017 22 R CA 0.982 57.000 56.100 -0.136 0.000 1.111 22 R CB -1.007 29.181 30.300 -0.186 0.000 1.049 22 R HN 0.289 nan 8.270 nan 0.000 0.490 23 H N -1.210 117.865 119.070 0.008 0.000 2.926 23 H HA 0.303 4.859 4.556 -0.000 0.000 0.249 23 H C -0.033 175.299 175.328 0.008 0.000 0.963 23 H CA -0.464 55.588 56.048 0.007 0.000 1.158 23 H CB 0.788 30.554 29.762 0.007 0.000 1.445 23 H HN 0.074 nan 8.280 nan 0.000 0.452 24 I N 2.319 122.966 120.570 0.128 0.000 2.471 24 I HA -0.039 4.130 4.170 -0.000 0.000 0.286 24 I C 0.929 177.078 176.117 0.053 0.000 1.079 24 I CA 0.077 61.423 61.300 0.077 0.000 1.398 24 I CB 1.695 39.733 38.000 0.063 0.000 1.403 24 I HN 0.336 nan 8.210 nan 0.000 0.530 25 T N 2.435 117.014 114.554 0.040 0.000 2.815 25 T HA -0.028 4.322 4.350 -0.000 0.000 0.244 25 T C 0.917 175.631 174.700 0.024 0.000 1.040 25 T CA 0.185 62.303 62.100 0.029 0.000 1.176 25 T CB 0.002 68.883 68.868 0.022 0.000 0.880 25 T HN 0.510 nan 8.240 nan 0.000 0.414 26 S N 0.455 116.167 115.700 0.020 0.000 2.616 26 S HA 0.706 5.176 4.470 -0.000 0.000 0.277 26 S C -1.007 173.605 174.600 0.020 0.000 1.234 26 S CA -0.837 57.373 58.200 0.017 0.000 1.028 26 S CB 0.575 63.782 63.200 0.011 0.000 0.988 26 S HN 0.410 nan 8.310 nan 0.000 0.522 27 L N 3.018 124.253 121.223 0.020 0.000 2.505 27 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 27 L C -1.092 175.790 176.870 0.019 0.000 0.954 27 L CA -0.264 54.590 54.840 0.024 0.000 0.852 27 L CB 1.769 43.849 42.059 0.034 0.000 1.282 27 L HN 0.690 nan 8.230 nan 0.000 0.403 28 E N 3.767 123.975 120.200 0.013 0.000 2.165 28 E HA 0.502 4.852 4.350 -0.000 0.000 0.266 28 E C -1.668 174.934 176.600 0.004 0.000 0.889 28 E CA -0.710 55.694 56.400 0.007 0.000 0.756 28 E CB 2.100 31.800 29.700 -0.000 0.000 1.131 28 E HN 0.460 nan 8.360 nan 0.000 0.411 29 V N 6.717 126.636 119.914 0.008 0.000 2.370 29 V HA 0.366 4.486 4.120 -0.000 0.000 0.279 29 V C -0.037 176.061 176.094 0.007 0.000 1.029 29 V CA -0.440 61.862 62.300 0.003 0.000 0.870 29 V CB 1.031 32.862 31.823 0.013 0.000 0.984 29 V HN 0.637 nan 8.190 nan 0.000 0.451 30 I N 5.106 125.681 120.570 0.008 0.000 2.406 30 I HA 0.485 4.655 4.170 -0.000 0.000 0.290 30 I C 0.028 176.175 176.117 0.049 0.000 0.999 30 I CA -0.677 60.641 61.300 0.031 0.000 1.124 30 I CB 1.824 39.842 38.000 0.030 0.000 1.289 30 I HN 0.508 nan 8.210 nan 0.000 0.441 31 K N 4.115 124.553 120.400 0.064 0.000 2.087 31 K HA 0.680 5.000 4.320 -0.000 0.000 0.255 31 K C 0.075 176.711 176.600 0.060 0.000 0.988 31 K CA -0.401 55.913 56.287 0.044 0.000 0.915 31 K CB 1.726 34.245 32.500 0.031 0.000 1.043 31 K HN 0.739 nan 8.250 nan 0.000 0.457 32 A N 1.051 123.862 122.820 -0.015 0.000 2.482 32 A HA 0.452 4.772 4.320 -0.000 0.000 0.249 32 A C 0.558 178.041 177.584 -0.169 0.000 1.114 32 A CA 0.879 52.849 52.037 -0.112 0.000 0.797 32 A CB -0.321 18.625 19.000 -0.090 0.000 1.067 32 A HN 0.930 nan 8.150 nan 0.000 0.514 33 G N -1.998 106.617 108.800 -0.309 0.000 2.351 33 G HA2 0.358 4.318 3.960 -0.000 0.000 0.279 33 G HA3 0.358 4.318 3.960 -0.000 0.000 0.279 33 G C -2.875 171.824 174.900 -0.336 0.000 1.297 33 G CA 0.017 44.965 45.100 -0.253 0.000 0.886 33 G HN 0.492 nan 8.290 nan 0.000 0.493 34 P HA 0.137 nan 4.420 nan 0.000 0.259 34 P C 0.596 177.859 177.300 -0.062 0.000 1.307 34 P CA 1.278 64.323 63.100 -0.092 0.000 0.768 34 P CB -0.525 31.174 31.700 -0.002 0.000 1.199 35 H N -4.233 114.833 119.070 -0.007 0.000 3.360 35 H HA 0.403 4.959 4.556 0.000 0.000 0.262 35 H C -0.493 174.830 175.328 -0.009 0.000 1.149 35 H CA -0.286 55.757 56.048 -0.007 0.000 1.181 35 H CB 0.055 29.813 29.762 -0.007 0.000 1.564 35 H HN -0.003 nan 8.280 nan 0.000 0.565 36 c N 3.124 121.627 118.600 -0.162 0.000 3.181 36 c HA 0.111 4.681 4.570 -0.000 0.000 0.414 36 c C -2.248 171.746 174.090 -0.159 0.000 1.016 36 c CA -0.776 55.524 56.329 -0.048 0.000 1.287 36 c CB 1.561 44.142 42.510 0.118 0.000 1.665 36 c HN 0.197 nan 8.230 nan 0.000 0.549 37 P HA 0.126 nan 4.420 nan 0.000 0.269 37 P C -0.070 177.190 177.300 -0.067 0.000 1.461 37 P CA 0.751 63.794 63.100 -0.094 0.000 0.809 37 P CB -0.056 31.606 31.700 -0.064 0.000 1.503 38 T N -0.007 114.512 114.554 -0.058 0.000 2.952 38 T HA 0.512 4.861 4.350 -0.000 0.000 0.305 38 T C -0.410 174.274 174.700 -0.026 0.000 1.064 38 T CA -0.406 61.672 62.100 -0.038 0.000 1.008 38 T CB 2.032 70.883 68.868 -0.027 0.000 1.078 38 T HN 0.006 nan 8.240 nan 0.000 0.459 39 A N 3.083 125.882 122.820 -0.035 0.000 2.425 39 A HA 0.544 4.864 4.320 -0.000 0.000 0.249 39 A C 0.011 177.572 177.584 -0.038 0.000 1.084 39 A CA -0.182 51.837 52.037 -0.030 0.000 0.781 39 A CB 0.215 19.183 19.000 -0.052 0.000 1.019 39 A HN 0.779 nan 8.150 nan 0.000 0.490 40 Q N 0.268 120.057 119.800 -0.018 0.000 2.377 40 Q HA 0.635 4.975 4.340 -0.000 0.000 0.271 40 Q C -1.685 174.292 176.000 -0.039 0.000 1.077 40 Q CA -0.739 55.050 55.803 -0.023 0.000 0.820 40 Q CB 2.280 31.023 28.738 0.009 0.000 1.347 40 Q HN 0.509 nan 8.270 nan 0.000 0.444 41 L N 2.794 123.987 121.223 -0.049 0.000 2.470 41 L HA 0.401 4.741 4.340 -0.000 0.000 0.253 41 L C -1.060 175.799 176.870 -0.018 0.000 1.163 41 L CA 0.055 54.870 54.840 -0.043 0.000 0.932 41 L CB 1.082 43.088 42.059 -0.089 0.000 1.213 41 L HN 0.606 nan 8.230 nan 0.000 0.485 42 I N 2.136 122.700 120.570 -0.009 0.000 2.754 42 I HA 0.368 4.538 4.170 -0.000 0.000 0.285 42 I C 0.643 176.763 176.117 0.005 0.000 1.166 42 I CA 0.456 61.754 61.300 -0.003 0.000 1.417 42 I CB 1.003 38.998 38.000 -0.007 0.000 1.382 42 I HN 0.608 nan 8.210 nan 0.000 0.588 43 A N 4.272 127.098 122.820 0.010 0.000 2.385 43 A HA 0.556 4.876 4.320 -0.000 0.000 0.290 43 A C -0.411 177.182 177.584 0.014 0.000 1.094 43 A CA -0.501 51.547 52.037 0.018 0.000 0.729 43 A CB 0.800 19.817 19.000 0.028 0.000 1.194 43 A HN 0.607 nan 8.150 nan 0.000 0.442 44 T N 4.347 118.909 114.554 0.013 0.000 2.739 44 T HA 0.348 4.698 4.350 -0.000 0.000 0.298 44 T C 0.508 175.215 174.700 0.012 0.000 0.929 44 T CA -0.101 62.004 62.100 0.007 0.000 1.014 44 T CB -0.318 68.552 68.868 0.005 0.000 0.914 44 T HN 0.440 nan 8.240 nan 0.000 0.509 45 L N 3.128 124.354 121.223 0.005 0.000 2.461 45 L HA 0.200 4.540 4.340 -0.000 0.000 0.259 45 L C 1.828 178.698 176.870 -0.001 0.000 1.248 45 L CA 0.322 55.165 54.840 0.004 0.000 0.823 45 L CB 0.150 42.188 42.059 -0.036 0.000 1.111 45 L HN 0.500 nan 8.230 nan 0.000 0.516 46 K N 0.527 120.930 120.400 0.005 0.000 2.360 46 K HA -0.185 4.135 4.320 -0.000 0.000 0.201 46 K C 1.356 177.950 176.600 -0.011 0.000 1.046 46 K CA 1.476 57.771 56.287 0.012 0.000 0.940 46 K CB -0.029 32.498 32.500 0.046 0.000 0.748 46 K HN 0.768 nan 8.250 nan 0.000 0.465 47 N N -2.759 115.920 118.700 -0.035 0.000 2.508 47 N HA 0.093 4.833 4.740 -0.000 0.000 0.186 47 N C 1.285 176.782 175.510 -0.022 0.000 1.034 47 N CA 1.296 54.327 53.050 -0.032 0.000 0.885 47 N CB 0.100 38.557 38.487 -0.050 0.000 1.135 47 N HN 0.089 nan 8.380 nan 0.000 0.435 48 G N -1.324 107.463 108.800 -0.022 0.000 3.845 48 G HA2 0.025 3.985 3.960 -0.000 0.000 0.198 48 G HA3 0.025 3.985 3.960 -0.000 0.000 0.198 48 G C -0.500 174.391 174.900 -0.015 0.000 0.890 48 G CA -0.582 44.509 45.100 -0.015 0.000 0.885 48 G HN 0.166 nan 8.290 nan 0.000 0.407 49 R N 1.835 122.323 120.500 -0.020 0.000 2.297 49 R HA 0.626 4.966 4.340 -0.000 0.000 0.308 49 R C -0.037 176.254 176.300 -0.014 0.000 1.029 49 R CA -0.267 55.823 56.100 -0.017 0.000 0.929 49 R CB 0.868 31.156 30.300 -0.019 0.000 1.046 49 R HN 0.181 nan 8.270 nan 0.000 0.461 50 K N 3.333 123.728 120.400 -0.010 0.000 2.326 50 K HA 0.279 4.599 4.320 -0.000 0.000 0.275 50 K C 0.218 176.816 176.600 -0.004 0.000 1.018 50 K CA 0.040 56.323 56.287 -0.005 0.000 0.962 50 K CB 0.457 32.954 32.500 -0.006 0.000 0.953 50 K HN 0.579 nan 8.250 nan 0.000 0.475 51 I N -1.783 118.787 120.570 0.001 0.000 2.689 51 I HA 0.432 4.602 4.170 -0.000 0.000 0.299 51 I C -0.876 175.243 176.117 0.005 0.000 1.059 51 I CA -1.091 60.211 61.300 0.003 0.000 1.055 51 I CB 1.891 39.896 38.000 0.008 0.000 1.243 51 I HN 0.437 nan 8.210 nan 0.000 0.425 52 c N 5.873 124.474 118.600 0.002 0.000 2.285 52 c HA 0.576 5.146 4.570 -0.000 0.000 0.335 52 c C 0.691 174.781 174.090 0.000 0.000 1.267 52 c CA -0.632 55.695 56.329 -0.002 0.000 1.762 52 c CB -0.299 42.207 42.510 -0.008 0.000 2.365 52 c HN 0.603 nan 8.230 nan 0.000 0.527 53 L N 3.532 124.757 121.223 0.003 0.000 2.475 53 L HA 0.365 4.705 4.340 -0.000 0.000 0.250 53 L C 0.436 177.292 176.870 -0.023 0.000 1.224 53 L CA 0.177 55.023 54.840 0.010 0.000 0.821 53 L CB 0.391 42.471 42.059 0.035 0.000 1.141 53 L HN 0.675 nan 8.230 nan 0.000 0.494 54 D N 0.005 120.393 120.400 -0.020 0.000 2.340 54 D HA 0.475 5.115 4.640 -0.000 0.000 0.240 54 D C -0.311 175.890 176.300 -0.166 0.000 1.001 54 D CA -0.668 53.293 54.000 -0.065 0.000 0.888 54 D CB 1.671 42.460 40.800 -0.018 0.000 1.310 54 D HN 0.243 nan 8.370 nan 0.000 0.474 55 L N -0.681 120.398 121.223 -0.241 0.000 2.540 55 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 55 L C 0.772 177.600 176.870 -0.071 0.000 1.204 55 L CA -0.819 53.783 54.840 -0.396 0.000 0.841 55 L CB -0.335 41.552 42.059 -0.288 0.000 1.420 55 L HN 0.544 nan 8.230 nan 0.000 0.519 56 Q N 0.344 120.179 119.800 0.058 0.000 2.417 56 Q HA -0.168 4.171 4.340 -0.000 0.000 0.350 56 Q C -1.163 174.945 176.000 0.180 0.000 1.364 56 Q CA 0.911 56.801 55.803 0.145 0.000 1.024 56 Q CB -1.000 27.773 28.738 0.060 0.000 1.235 56 Q HN 0.691 nan 8.270 nan 0.000 0.388 57 A N 1.301 124.325 122.820 0.339 0.000 2.565 57 A HA 0.576 4.895 4.320 -0.000 0.000 0.298 57 A C -2.130 175.548 177.584 0.157 0.000 1.062 57 A CA -0.536 51.628 52.037 0.210 0.000 0.723 57 A CB 1.013 20.115 19.000 0.170 0.000 1.282 57 A HN 0.138 nan 8.150 nan 0.000 0.400 58 P HA -0.196 nan 4.420 nan 0.000 0.216 58 P C 1.609 178.883 177.300 -0.044 0.000 1.154 58 P CA 0.981 64.057 63.100 -0.040 0.000 0.865 58 P CB 0.117 31.805 31.700 -0.020 0.000 0.789 59 L N -1.033 120.215 121.223 0.041 0.000 2.129 59 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 59 L C 2.927 179.848 176.870 0.085 0.000 1.087 59 L CA 2.086 56.959 54.840 0.055 0.000 0.757 59 L CB -0.808 41.301 42.059 0.083 0.000 0.896 59 L HN 0.091 nan 8.230 nan 0.000 0.434 60 Y N -1.153 119.151 120.300 0.007 0.000 2.263 60 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 60 Y C 2.378 178.281 175.900 0.006 0.000 1.130 60 Y CA 0.203 58.308 58.100 0.007 0.000 1.179 60 Y CB -0.842 37.623 38.460 0.008 0.000 0.998 60 Y HN -0.117 nan 8.280 nan 0.000 0.532 61 K N 1.512 121.643 120.400 -0.449 0.000 2.044 61 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 61 K C 1.788 178.321 176.600 -0.112 0.000 1.049 61 K CA 2.032 58.147 56.287 -0.287 0.000 0.927 61 K CB -0.340 31.954 32.500 -0.345 0.000 0.713 61 K HN 0.536 nan 8.250 nan 0.000 0.443 62 K N 0.433 120.776 120.400 -0.095 0.000 2.025 62 K HA -0.036 4.283 4.320 -0.000 0.000 0.207 62 K C 2.264 178.856 176.600 -0.012 0.000 1.049 62 K CA 1.007 57.267 56.287 -0.045 0.000 0.933 62 K CB -0.154 32.324 32.500 -0.036 0.000 0.714 62 K HN 0.082 nan 8.250 nan 0.000 0.438 63 I N 1.512 122.091 120.570 0.015 0.000 2.202 63 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 63 I C 2.444 178.579 176.117 0.030 0.000 1.091 63 I CA 1.406 62.725 61.300 0.032 0.000 1.368 63 I CB -0.888 37.148 38.000 0.060 0.000 1.058 63 I HN 0.132 nan 8.210 nan 0.000 0.410 64 I N 0.906 121.500 120.570 0.040 0.000 2.286 64 I HA -0.289 3.880 4.170 -0.000 0.000 0.248 64 I C 2.598 178.725 176.117 0.016 0.000 1.115 64 I CA 1.301 62.624 61.300 0.038 0.000 1.392 64 I CB -0.376 37.658 38.000 0.056 0.000 1.065 64 I HN 0.258 nan 8.210 nan 0.000 0.418 65 K N 0.923 121.324 120.400 0.001 0.000 1.978 65 K HA -0.256 4.064 4.320 -0.000 0.000 0.214 65 K C 2.171 178.770 176.600 -0.002 0.000 1.049 65 K CA 1.602 57.886 56.287 -0.006 0.000 0.939 65 K CB -0.260 32.230 32.500 -0.017 0.000 0.721 65 K HN -0.028 nan 8.250 nan 0.000 0.441 66 K N 1.517 121.916 120.400 -0.003 0.000 2.034 66 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 66 K C 1.971 178.572 176.600 0.002 0.000 1.051 66 K CA 1.448 57.733 56.287 -0.003 0.000 0.931 66 K CB -0.522 31.976 32.500 -0.005 0.000 0.715 66 K HN 0.090 nan 8.250 nan 0.000 0.446 67 L N -0.300 120.928 121.223 0.009 0.000 1.994 67 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 67 L C 2.235 179.111 176.870 0.010 0.000 1.071 67 L CA 0.866 55.713 54.840 0.012 0.000 0.745 67 L CB -0.454 41.617 42.059 0.020 0.000 0.892 67 L HN 0.236 nan 8.230 nan 0.000 0.431 68 L N -0.063 121.165 121.223 0.009 0.000 2.083 68 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 68 L C 2.522 179.394 176.870 0.004 0.000 1.083 68 L CA 1.720 56.565 54.840 0.008 0.000 0.752 68 L CB -1.154 40.910 42.059 0.008 0.000 0.899 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 E N -0.721 119.480 120.200 0.002 0.000 2.038 69 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 69 E C 0.872 177.472 176.600 0.001 0.000 1.000 69 E CA 0.786 57.185 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