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 3h1k_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 0.000 176.598 176.600 -0.003 0.000 1.382 12 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 13 L N 1.870 123.090 121.223 -0.005 0.000 2.334 13 L HA 0.656 4.996 4.340 -0.000 0.000 0.276 13 L C -0.727 176.138 176.870 -0.007 0.000 1.014 13 L CA -1.083 53.753 54.840 -0.007 0.000 0.815 13 L CB 1.948 44.002 42.059 -0.009 0.000 1.268 13 L HN 0.306 nan 8.230 nan 0.000 0.428 14 V N 0.921 120.830 119.914 -0.009 0.000 2.448 14 V HA 0.198 4.318 4.120 -0.000 0.000 0.295 14 V C -0.457 175.628 176.094 -0.015 0.000 1.025 14 V CA -0.715 61.579 62.300 -0.009 0.000 0.859 14 V CB 1.856 33.675 31.823 -0.005 0.000 0.988 14 V HN 0.617 nan 8.190 nan 0.000 0.431 15 D N 7.802 128.194 120.400 -0.015 0.000 2.359 15 D HA 0.161 4.801 4.640 -0.000 0.000 0.250 15 D C -0.933 175.353 176.300 -0.024 0.000 1.264 15 D CA -1.941 52.044 54.000 -0.024 0.000 0.911 15 D CB 1.598 42.386 40.800 -0.020 0.000 1.056 15 D HN 0.270 nan 8.370 nan 0.000 0.499 16 P HA -0.244 nan 4.420 nan 0.000 0.219 16 P C 1.594 178.878 177.300 -0.026 0.000 1.145 16 P CA 0.485 63.565 63.100 -0.033 0.000 0.813 16 P CB 0.377 32.046 31.700 -0.051 0.000 0.771 17 L N 1.262 122.464 121.223 -0.035 0.000 1.932 17 L HA -0.158 4.182 4.340 -0.000 0.000 0.217 17 L C 2.506 179.381 176.870 0.008 0.000 1.077 17 L CA 3.395 58.222 54.840 -0.022 0.000 0.765 17 L CB -2.071 39.970 42.059 -0.029 0.000 0.888 17 L HN 0.058 nan 8.230 nan 0.000 0.433 18 T N -4.221 110.340 114.554 0.012 0.000 2.792 18 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 18 T C 1.761 176.483 174.700 0.037 0.000 1.059 18 T CA 1.995 64.112 62.100 0.028 0.000 1.136 18 T CB -1.347 67.535 68.868 0.023 0.000 0.846 18 T HN 0.487 nan 8.240 nan 0.000 0.489 19 T N 1.905 116.476 114.554 0.028 0.000 2.698 19 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 19 T C 1.868 176.607 174.700 0.065 0.000 1.044 19 T CA 1.255 63.377 62.100 0.036 0.000 1.149 19 T CB -0.384 68.493 68.868 0.015 0.000 0.864 19 T HN 0.446 nan 8.240 nan 0.000 0.419 20 I N 0.734 121.340 120.570 0.059 0.000 2.756 20 I HA -0.097 4.073 4.170 -0.000 0.000 0.262 20 I C 2.649 178.832 176.117 0.111 0.000 1.225 20 I CA 0.725 62.087 61.300 0.103 0.000 1.472 20 I CB -0.316 37.731 38.000 0.078 0.000 1.094 20 I HN 0.080 nan 8.210 nan 0.000 0.454 21 R N 1.076 121.622 120.500 0.076 0.000 2.092 21 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 21 R C 1.973 178.323 176.300 0.084 0.000 1.119 21 R CA 1.177 57.318 56.100 0.069 0.000 0.970 21 R CB -0.277 30.063 30.300 0.065 0.000 0.864 21 R HN 0.518 nan 8.270 nan 0.000 0.440 22 E N -0.468 119.788 120.200 0.094 0.000 2.001 22 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 22 E C 1.898 178.561 176.600 0.106 0.000 1.002 22 E CA 1.343 57.801 56.400 0.097 0.000 0.819 22 E CB -0.455 29.297 29.700 0.088 0.000 0.769 22 E HN 0.375 nan 8.360 nan 0.000 0.454 23 H N 0.430 119.521 119.070 0.035 0.000 2.407 23 H HA -0.216 4.340 4.556 -0.000 0.000 0.293 23 H C 1.856 177.201 175.328 0.029 0.000 1.122 23 H CA 1.949 58.015 56.048 0.030 0.000 1.232 23 H CB -0.414 29.363 29.762 0.025 0.000 1.361 23 H HN 0.186 nan 8.280 nan 0.000 0.498 24 c N 0.176 118.713 118.600 -0.105 0.000 2.500 24 c HA -0.004 4.566 4.570 -0.000 0.000 0.279 24 c C 2.501 176.532 174.090 -0.098 0.000 1.288 24 c CA 0.700 56.930 56.329 -0.165 0.000 1.710 24 c CB -0.585 41.883 42.510 -0.070 0.000 2.052 24 c HN 0.678 nan 8.230 nan 0.000 0.488 25 E N 0.452 120.653 120.200 0.002 0.000 2.284 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 25 E C 0.801 177.451 176.600 0.083 0.000 1.008 25 E CA 0.838 57.309 56.400 0.118 0.000 0.829 25 E CB -0.119 29.717 29.700 0.227 0.000 0.744 25 E HN 0.670 nan 8.360 nan 0.000 0.491 26 Q N 0.819 120.621 119.800 0.003 0.000 3.035 26 Q HA 0.168 4.508 4.340 -0.000 0.000 0.354 26 Q C -0.753 175.209 176.000 -0.063 0.000 1.247 26 Q CA 0.208 56.006 55.803 -0.009 0.000 1.068 26 Q CB 1.182 29.919 28.738 -0.002 0.000 1.424 26 Q HN -0.056 nan 8.270 nan 0.000 0.486 27 T N -0.306 114.218 114.554 -0.050 0.000 2.952 27 T HA 0.087 4.437 4.350 -0.000 0.000 0.305 27 T C 1.040 175.718 174.700 -0.035 0.000 1.064 27 T CA -0.568 61.488 62.100 -0.073 0.000 1.008 27 T CB 2.274 71.069 68.868 -0.122 0.000 1.078 27 T HN 0.384 nan 8.240 nan 0.000 0.459 28 E N 2.237 122.417 120.200 -0.034 0.000 2.257 28 E HA -0.325 4.025 4.350 -0.000 0.000 0.229 28 E C 1.506 178.097 176.600 -0.014 0.000 1.089 28 E CA 2.237 58.624 56.400 -0.021 0.000 0.947 28 E CB 0.118 29.802 29.700 -0.028 0.000 0.808 28 E HN 0.513 nan 8.360 nan 0.000 0.471 29 K N -0.930 119.452 120.400 -0.029 0.000 2.186 29 K HA 0.006 4.326 4.320 -0.000 0.000 0.202 29 K C 2.354 178.960 176.600 0.010 0.000 1.052 29 K CA 0.978 57.252 56.287 -0.022 0.000 0.965 29 K CB 0.082 32.549 32.500 -0.054 0.000 0.746 29 K HN 0.286 nan 8.250 nan 0.000 0.457 30 C N 0.879 120.180 119.300 0.002 0.000 2.440 30 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 30 C C 2.669 177.792 174.990 0.222 0.000 1.295 30 C CA 0.224 59.280 59.018 0.063 0.000 1.738 30 C CB -0.574 27.159 27.740 -0.012 0.000 1.987 30 C HN 0.180 nan 8.230 nan 0.000 0.492 31 V N 0.978 120.963 119.914 0.118 0.000 2.346 31 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 31 V C 2.122 178.261 176.094 0.076 0.000 1.037 31 V CA 1.550 63.910 62.300 0.099 0.000 1.029 31 V CB -0.602 31.250 31.823 0.049 0.000 0.663 31 V HN 0.532 nan 8.190 nan 0.000 0.454 32 K N 0.170 120.604 120.400 0.056 0.000 2.589 32 K HA 0.160 4.480 4.320 -0.000 0.000 0.192 32 K C 1.509 178.144 176.600 0.058 0.000 1.029 32 K CA 0.794 57.105 56.287 0.040 0.000 1.031 32 K CB 0.010 32.523 32.500 0.021 0.000 0.821 32 K HN 0.527 nan 8.250 nan 0.000 0.502 33 A N 0.519 123.406 122.820 0.110 0.000 1.971 33 A HA 0.015 4.335 4.320 -0.000 0.000 0.200 33 A C 1.848 179.518 177.584 0.144 0.000 1.658 33 A CA -0.077 52.054 52.037 0.156 0.000 0.962 33 A CB -0.114 19.032 19.000 0.242 0.000 1.053 33 A HN 0.114 nan 8.150 nan 0.000 0.533 34 R N 1.267 121.876 120.500 0.181 0.000 2.170 34 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 34 R C 1.645 177.885 176.300 -0.101 0.000 1.145 34 R CA 2.362 58.384 56.100 -0.131 0.000 0.984 34 R CB -0.614 29.627 30.300 -0.100 0.000 0.869 34 R HN 0.672 nan 8.270 nan 0.000 0.455 35 E N -0.050 120.138 120.200 -0.019 0.000 2.046 35 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 35 E C 1.894 178.478 176.600 -0.026 0.000 0.982 35 E CA 0.829 57.215 56.400 -0.024 0.000 0.800 35 E CB 0.018 29.717 29.700 -0.002 0.000 0.756 35 E HN 0.372 nan 8.360 nan 0.000 0.449 36 R N 0.340 120.837 120.500 -0.006 0.000 2.103 36 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 36 R C 2.516 178.801 176.300 -0.025 0.000 1.142 36 R CA 1.188 57.284 56.100 -0.006 0.000 0.960 36 R CB -0.558 29.750 30.300 0.013 0.000 0.858 36 R HN 0.214 nan 8.270 nan 0.000 0.439 37 L N 1.639 122.835 121.223 -0.044 0.000 1.937 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 37 L C 1.918 178.742 176.870 -0.076 0.000 1.077 37 L CA 1.858 56.654 54.840 -0.073 0.000 0.758 37 L CB -0.710 41.267 42.059 -0.137 0.000 0.888 37 L HN 0.108 nan 8.230 nan 0.000 0.433 38 E N -0.372 119.772 120.200 -0.094 0.000 2.164 38 E HA -0.305 4.045 4.350 -0.000 0.000 0.206 38 E C 2.205 178.774 176.600 -0.051 0.000 1.032 38 E CA 2.005 58.359 56.400 -0.076 0.000 0.832 38 E CB -0.483 29.173 29.700 -0.074 0.000 0.742 38 E HN 0.551 nan 8.360 nan 0.000 0.460 39 L N 0.298 121.495 121.223 -0.042 0.000 2.012 39 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 39 L C 2.859 179.712 176.870 -0.029 0.000 1.073 39 L CA 1.080 55.902 54.840 -0.030 0.000 0.748 39 L CB -0.695 41.350 42.059 -0.022 0.000 0.891 39 L HN 0.387 nan 8.230 nan 0.000 0.431 40 c N 0.634 119.214 118.600 -0.033 0.000 2.491 40 c HA -0.243 4.327 4.570 -0.000 0.000 0.283 40 c C 2.640 176.709 174.090 -0.035 0.000 1.238 40 c CA 1.420 57.730 56.329 -0.032 0.000 1.735 40 c CB -0.680 41.808 42.510 -0.038 0.000 2.080 40 c HN 0.736 nan 8.230 nan 0.000 0.463 41 D N 0.464 120.836 120.400 -0.045 0.000 2.204 41 D HA -0.228 4.412 4.640 -0.000 0.000 0.189 41 D C 2.114 178.393 176.300 -0.034 0.000 1.006 41 D CA 3.083 57.056 54.000 -0.045 0.000 0.855 41 D CB -0.358 40.408 40.800 -0.056 0.000 0.946 41 D HN 0.603 nan 8.370 nan 0.000 0.448 42 A N 0.471 123.271 122.820 -0.033 0.000 1.881 42 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 42 A C 2.294 179.867 177.584 -0.020 0.000 1.215 42 A CA 3.245 55.266 52.037 -0.026 0.000 0.648 42 A CB -1.085 17.901 19.000 -0.025 0.000 0.832 42 A HN 0.599 nan 8.150 nan 0.000 0.455 43 R N -0.777 119.712 120.500 -0.018 0.000 2.066 43 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 43 R C 1.753 178.046 176.300 -0.011 0.000 1.131 43 R CA 1.640 57.732 56.100 -0.013 0.000 0.955 43 R CB -1.123 29.170 30.300 -0.012 0.000 0.851 43 R HN 0.243 nan 8.270 nan 0.000 0.432 44 V N 1.466 121.371 119.914 -0.015 0.000 2.332 44 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 44 V C 2.365 178.454 176.094 -0.010 0.000 1.055 44 V CA 2.183 64.475 62.300 -0.013 0.000 1.038 44 V CB -0.542 31.268 31.823 -0.022 0.000 0.651 44 V HN 0.402 nan 8.190 nan 0.000 0.450 45 S N 0.642 116.333 115.700 -0.014 0.000 2.368 45 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 45 S C 2.281 176.878 174.600 -0.004 0.000 1.029 45 S CA 1.652 59.845 58.200 -0.011 0.000 0.988 45 S CB -0.353 62.837 63.200 -0.017 0.000 0.838 45 S HN 0.846 nan 8.310 nan 0.000 0.462 46 S N 2.219 117.916 115.700 -0.005 0.000 2.343 46 S HA -0.042 4.428 4.470 -0.000 0.000 0.219 46 S C 0.922 175.526 174.600 0.006 0.000 1.033 46 S CA 0.304 58.503 58.200 -0.002 0.000 1.014 46 S CB -0.590 62.606 63.200 -0.005 0.000 0.915 46 S HN 0.368 nan 8.310 nan 0.000 0.435 47 R N 0.923 121.428 120.500 0.009 0.000 2.802 47 R HA 0.168 4.508 4.340 -0.000 0.000 0.264 47 R C 0.699 177.026 176.300 0.045 0.000 0.996 47 R CA 0.636 56.749 56.100 0.021 0.000 1.123 47 R CB -0.021 30.292 30.300 0.021 0.000 0.996 47 R HN 0.384 nan 8.270 nan 0.000 0.444 48 S N -0.245 115.506 115.700 0.084 0.000 2.589 48 S HA 0.086 4.556 4.470 -0.000 0.000 0.235 48 S C -0.161 174.665 174.600 0.376 0.000 1.051 48 S CA -0.077 58.230 58.200 0.179 0.000 0.978 48 S CB 0.390 63.691 63.200 0.168 0.000 0.929 48 S HN 0.536 nan 8.310 nan 0.000 0.523 49 H N 0.945 120.011 119.070 -0.008 0.000 2.651 49 H HA 0.417 4.973 4.556 -0.000 0.000 0.241 49 H C -0.143 175.181 175.328 -0.007 0.000 1.225 49 H CA -0.509 55.535 56.048 -0.007 0.000 0.942 49 H CB 0.427 30.185 29.762 -0.005 0.000 1.996 49 H HN 0.096 nan 8.280 nan 0.000 0.600 50 T N -0.729 113.868 114.554 0.071 0.000 2.925 50 T HA 0.224 4.574 4.350 -0.000 0.000 0.285 50 T C 0.987 175.690 174.700 0.004 0.000 1.021 50 T CA -0.387 61.733 62.100 0.033 0.000 1.042 50 T CB 1.287 70.170 68.868 0.024 0.000 1.037 50 T HN 0.247 nan 8.240 nan 0.000 0.481 51 E N 1.236 121.436 120.200 0.001 0.000 2.276 51 E HA 0.153 4.503 4.350 -0.000 0.000 0.193 51 E C 0.711 177.304 176.600 -0.011 0.000 0.983 51 E CA 0.080 56.475 56.400 -0.009 0.000 0.861 51 E CB 0.026 29.722 29.700 -0.006 0.000 0.817 51 E HN 0.767 nan 8.360 nan 0.000 0.485 52 E N 1.073 121.268 120.200 -0.008 0.000 2.516 52 E HA -0.145 4.205 4.350 -0.000 0.000 0.270 52 E C -0.402 176.185 176.600 -0.022 0.000 1.130 52 E CA 0.704 57.096 56.400 -0.013 0.000 1.023 52 E CB 0.367 30.061 29.700 -0.011 0.000 1.004 52 E HN 0.028 nan 8.360 nan 0.000 0.463 53 Q N 1.229 121.011 119.800 -0.030 0.000 2.391 53 Q HA 0.304 4.644 4.340 -0.000 0.000 0.279 53 Q C -1.046 174.917 176.000 -0.062 0.000 1.028 53 Q CA -0.889 54.886 55.803 -0.047 0.000 0.836 53 Q CB 1.919 30.626 28.738 -0.051 0.000 1.414 53 Q HN 0.591 nan 8.270 nan 0.000 0.397 54 c N 1.471 120.023 118.600 -0.080 0.000 2.435 54 c HA 0.114 4.684 4.570 -0.000 0.000 0.326 54 c C 1.815 175.810 174.090 -0.158 0.000 1.328 54 c CA -0.068 56.206 56.329 -0.093 0.000 1.741 54 c CB -1.479 40.983 42.510 -0.080 0.000 1.998 54 c HN 0.841 nan 8.230 nan 0.000 0.585 55 T N 1.228 115.657 114.554 -0.207 0.000 2.569 55 T HA -0.241 4.109 4.350 -0.000 0.000 0.263 55 T C 1.774 176.193 174.700 -0.468 0.000 1.074 55 T CA 1.997 63.842 62.100 -0.425 0.000 1.176 55 T CB -0.213 68.439 68.868 -0.361 0.000 0.863 55 T HN 0.771 nan 8.240 nan 0.000 0.410 56 E N 1.014 121.092 120.200 -0.205 0.000 2.110 56 E HA -0.349 4.001 4.350 -0.000 0.000 0.225 56 E C 2.041 178.643 176.600 0.002 0.000 1.063 56 E CA 2.175 58.561 56.400 -0.023 0.000 0.906 56 E CB -0.202 29.508 29.700 0.017 0.000 0.795 56 E HN 0.481 nan 8.360 nan 0.000 0.479 57 E N 0.353 120.542 120.200 -0.019 0.000 2.108 57 E HA -0.246 4.104 4.350 -0.000 0.000 0.203 57 E C 1.980 178.613 176.600 0.054 0.000 1.022 57 E CA 1.565 57.974 56.400 0.016 0.000 0.823 57 E CB -0.487 29.203 29.700 -0.016 0.000 0.744 57 E HN 0.341 nan 8.360 nan 0.000 0.456 58 L N 0.044 121.249 121.223 -0.030 0.000 1.990 58 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 58 L C 1.938 178.940 176.870 0.221 0.000 1.072 58 L CA 1.824 56.678 54.840 0.024 0.000 0.755 58 L CB -0.769 41.207 42.059 -0.138 0.000 0.889 58 L HN 0.057 nan 8.230 nan 0.000 0.432 59 F N 0.601 120.627 119.950 0.125 0.000 2.095 59 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 59 F C 2.604 178.496 175.800 0.153 0.000 1.104 59 F CA 1.420 59.499 58.000 0.133 0.000 1.232 59 F CB -1.418 37.641 39.000 0.099 0.000 0.987 59 F HN 0.275 nan 8.300 nan 0.000 0.475 60 D N -0.495 120.093 120.400 0.313 0.000 2.157 60 D HA -0.269 4.371 4.640 -0.000 0.000 0.191 60 D C 2.199 178.625 176.300 0.210 0.000 1.004 60 D CA 1.754 55.859 54.000 0.175 0.000 0.854 60 D CB -0.517 40.355 40.800 0.119 0.000 0.936 60 D HN 0.242 nan 8.370 nan 0.000 0.446 61 F N 1.439 121.457 119.950 0.113 0.000 2.014 61 F HA -0.150 4.377 4.527 -0.000 0.000 0.295 61 F C 2.432 178.313 175.800 0.136 0.000 1.145 61 F CA 1.098 59.156 58.000 0.096 0.000 1.178 61 F CB -0.753 38.287 39.000 0.067 0.000 0.972 61 F HN -0.171 nan 8.300 nan 0.000 0.476 62 L N -0.022 121.305 121.223 0.174 0.000 2.021 62 L HA -0.350 3.990 4.340 -0.000 0.000 0.215 62 L C 2.776 179.667 176.870 0.035 0.000 1.074 62 L CA 2.007 56.886 54.840 0.064 0.000 0.760 62 L CB -1.287 40.919 42.059 0.245 0.000 0.889 62 L HN 0.376 nan 8.230 nan 0.000 0.433 63 H N 0.173 119.263 119.070 0.033 0.000 2.390 63 H HA -0.207 4.349 4.556 -0.000 0.000 0.298 63 H C 2.007 177.331 175.328 -0.007 0.000 1.106 63 H CA 1.995 58.054 56.048 0.020 0.000 1.297 63 H CB 0.203 29.990 29.762 0.041 0.000 1.375 63 H HN 0.387 nan 8.280 nan 0.000 0.509 64 A N 1.251 124.171 122.820 0.167 0.000 1.855 64 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 64 A C 2.691 180.211 177.584 -0.105 0.000 1.195 64 A CA 1.058 53.115 52.037 0.034 0.000 0.610 64 A CB -0.566 18.397 19.000 -0.061 0.000 0.837 64 A HN 0.439 nan 8.150 nan 0.000 0.444 65 R N 0.239 120.545 120.500 -0.323 0.000 2.113 65 R HA -0.248 4.092 4.340 -0.000 0.000 0.231 65 R C 1.680 177.910 176.300 -0.117 0.000 1.129 65 R CA 2.537 58.428 56.100 -0.348 0.000 0.915 65 R CB -0.715 29.224 30.300 -0.602 0.000 0.837 65 R HN 0.509 nan 8.270 nan 0.000 0.430 66 D N -0.563 119.789 120.400 -0.080 0.000 2.133 66 D HA -0.237 4.403 4.640 -0.000 0.000 0.195 66 D C 1.917 178.230 176.300 0.023 0.000 0.997 66 D CA 1.589 55.578 54.000 -0.019 0.000 0.840 66 D CB -0.376 40.409 40.800 -0.025 0.000 0.947 66 D HN 0.394 nan 8.370 nan 0.000 0.452 67 H N 0.779 119.797 119.070 -0.087 0.000 2.265 67 H HA -0.226 4.330 4.556 -0.000 0.000 0.293 67 H C 2.290 177.618 175.328 0.000 0.000 1.089 67 H CA 1.857 57.869 56.048 -0.060 0.000 1.244 67 H CB -0.948 28.779 29.762 -0.059 0.000 1.355 67 H HN 0.337 nan 8.280 nan 0.000 0.485 68 c N 0.599 119.381 118.600 0.303 0.000 2.367 68 c HA -0.173 4.397 4.570 -0.000 0.000 0.276 68 c C 3.142 177.326 174.090 0.156 0.000 1.195 68 c CA 1.662 58.116 56.329 0.207 0.000 1.756 68 c CB -1.325 41.215 42.510 0.049 0.000 2.046 68 c HN 0.488 nan 8.230 nan 0.000 0.453 69 V N 1.965 121.934 119.914 0.092 0.000 2.277 69 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 69 V C 2.899 179.056 176.094 0.105 0.000 1.067 69 V CA 2.651 65.000 62.300 0.083 0.000 1.047 69 V CB -1.627 30.223 31.823 0.046 0.000 0.649 69 V HN 0.780 nan 8.190 nan 0.000 0.447 70 A N -0.645 122.229 122.820 0.090 0.000 1.851 70 A HA -0.337 3.983 4.320 -0.000 0.000 0.216 70 A C 2.067 179.722 177.584 0.118 0.000 1.195 70 A CA 2.374 54.468 52.037 0.095 0.000 0.622 70 A CB -1.109 17.880 19.000 -0.018 0.000 0.831 70 A HN 0.701 nan 8.150 nan 0.000 0.444 71 H N -0.587 118.491 119.070 0.014 0.000 2.496 71 H HA -0.126 4.430 4.556 -0.000 0.000 0.296 71 H C 1.687 177.057 175.328 0.070 0.000 1.107 71 H CA 2.206 58.274 56.048 0.033 0.000 1.263 71 H CB 0.115 29.919 29.762 0.070 0.000 1.369 71 H HN 0.560 nan 8.280 nan 0.000 0.541 72 K N -1.644 118.867 120.400 0.185 0.000 2.485 72 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 72 K C 1.674 178.336 176.600 0.104 0.000 1.352 72 K CA 0.438 56.807 56.287 0.138 0.000 0.953 72 K CB 0.026 32.615 32.500 0.149 0.000 1.387 72 K HN 0.002 nan 8.250 nan 0.000 0.512 73 L N 1.521 122.802 121.223 0.096 0.000 2.123 73 L HA -0.186 4.154 4.340 -0.000 0.000 0.217 73 L C 1.585 178.415 176.870 -0.065 0.000 1.081 73 L CA 1.898 56.745 54.840 0.013 0.000 0.772 73 L CB -0.567 41.490 42.059 -0.003 0.000 0.890 73 L HN 0.107 nan 8.230 nan 0.000 0.437 74 F N -0.320 119.620 119.950 -0.017 0.000 2.661 74 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 74 F C 2.171 177.957 175.800 -0.023 0.000 1.137 74 F CA 0.693 58.678 58.000 -0.025 0.000 1.454 74 F CB -0.366 38.610 39.000 -0.040 0.000 1.103 74 F HN 0.265 nan 8.300 nan 0.000 0.577 75 N N 0.162 118.925 118.700 0.105 0.000 2.309 75 N HA -0.115 4.625 4.740 -0.000 0.000 0.182 75 N C 1.696 177.217 175.510 0.019 0.000 1.018 75 N CA 0.855 53.940 53.050 0.058 0.000 0.876 75 N CB -0.068 38.444 38.487 0.041 0.000 0.972 75 N HN 0.249 nan 8.380 nan 0.000 0.434 76 K N 0.921 121.313 120.400 -0.013 0.000 2.098 76 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 76 K C 1.031 177.597 176.600 -0.057 0.000 1.051 76 K CA 0.055 56.320 56.287 -0.036 0.000 0.957 76 K CB -0.388 32.083 32.500 -0.048 0.000 0.738 76 K HN 0.139 nan 8.250 nan 0.000 0.447 77 L N 1.977 123.133 121.223 -0.111 0.000 2.483 77 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 77 L C 0.903 177.745 176.870 -0.047 0.000 1.220 77 L CA 0.048 54.809 54.840 -0.132 0.000 0.833 77 L CB 0.152 42.026 42.059 -0.308 0.000 1.102 77 L HN 0.041 nan 8.230 nan 0.000 0.490 78 K N 0.000 120.381 120.400 -0.032 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.288 56.287 0.001 0.000 0.838 78 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543