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_H DATA FIRST_RESID 10 DATA SEQUENCE EEELVDPLTT IREHcEQTEK CVKARERLEL cDARVSSRSH TEEQcTEELF DATA SEQUENCE DFLHARDHcV AHKLFNKLK 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 10 E HA 0.000 nan 4.350 nan 0.000 0.000 10 E C 0.000 176.598 176.600 -0.003 0.000 0.000 10 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 10 E CB 0.000 29.699 29.700 -0.002 0.000 0.000 11 E N 1.314 121.512 120.200 -0.004 0.000 2.560 11 E HA -0.241 4.109 4.350 0.000 0.000 0.158 11 E C -0.725 175.873 176.600 -0.004 0.000 1.709 11 E CA 0.874 57.271 56.400 -0.004 0.000 0.653 11 E CB -0.456 29.241 29.700 -0.004 0.000 1.090 11 E HN 0.417 nan 8.360 nan 0.000 0.355 12 E N 2.448 122.645 120.200 -0.004 0.000 2.207 12 E HA 0.216 4.566 4.350 0.000 0.000 0.250 12 E C -0.702 175.895 176.600 -0.005 0.000 0.890 12 E CA -1.213 55.185 56.400 -0.004 0.000 0.749 12 E CB 0.756 30.455 29.700 -0.002 0.000 1.193 12 E HN 0.311 nan 8.360 nan 0.000 0.423 13 L N 5.766 126.986 121.223 -0.006 0.000 2.745 13 L HA 0.044 4.384 4.340 0.000 0.000 0.273 13 L C -1.411 175.454 176.870 -0.008 0.000 1.156 13 L CA 0.589 55.425 54.840 -0.008 0.000 0.982 13 L CB 0.167 42.221 42.059 -0.009 0.000 1.295 13 L HN 0.206 nan 8.230 nan 0.000 0.483 14 V N 4.839 124.747 119.914 -0.010 0.000 2.540 14 V HA 0.271 4.391 4.120 0.000 0.000 0.302 14 V C -0.228 175.857 176.094 -0.015 0.000 1.035 14 V CA -0.923 61.371 62.300 -0.009 0.000 0.873 14 V CB 1.692 33.511 31.823 -0.006 0.000 0.992 14 V HN 0.672 nan 8.190 nan 0.000 0.428 15 D N 7.611 128.002 120.400 -0.015 0.000 2.348 15 D HA 0.142 4.782 4.640 0.000 0.000 0.259 15 D C -0.946 175.340 176.300 -0.024 0.000 1.296 15 D CA -1.859 52.127 54.000 -0.024 0.000 0.931 15 D CB 1.545 42.333 40.800 -0.020 0.000 1.067 15 D HN 0.270 nan 8.370 nan 0.000 0.503 16 P HA -0.252 nan 4.420 nan 0.000 0.218 16 P C 1.645 178.930 177.300 -0.025 0.000 1.147 16 P CA 0.508 63.589 63.100 -0.033 0.000 0.827 16 P CB 0.369 32.037 31.700 -0.053 0.000 0.778 17 L N 1.222 122.425 121.223 -0.034 0.000 1.932 17 L HA -0.173 4.167 4.340 0.000 0.000 0.217 17 L C 2.515 179.391 176.870 0.010 0.000 1.077 17 L CA 3.448 58.276 54.840 -0.020 0.000 0.765 17 L CB -2.081 39.962 42.059 -0.027 0.000 0.888 17 L HN 0.074 nan 8.230 nan 0.000 0.433 18 T N -4.436 110.126 114.554 0.013 0.000 2.802 18 T HA -0.232 4.118 4.350 0.000 0.000 0.269 18 T C 1.761 176.484 174.700 0.038 0.000 1.062 18 T CA 1.930 64.047 62.100 0.029 0.000 1.133 18 T CB -1.263 67.620 68.868 0.024 0.000 0.852 18 T HN 0.482 nan 8.240 nan 0.000 0.485 19 T N 1.838 116.410 114.554 0.029 0.000 2.698 19 T HA 0.195 4.545 4.350 0.000 0.000 0.260 19 T C 1.867 176.606 174.700 0.066 0.000 1.044 19 T CA 1.176 63.299 62.100 0.038 0.000 1.149 19 T CB -0.373 68.505 68.868 0.016 0.000 0.864 19 T HN 0.433 nan 8.240 nan 0.000 0.419 20 I N 0.791 121.397 120.570 0.059 0.000 2.567 20 I HA -0.117 4.053 4.170 0.000 0.000 0.257 20 I C 2.670 178.855 176.117 0.113 0.000 1.184 20 I CA 0.819 62.180 61.300 0.102 0.000 1.451 20 I CB -0.338 37.708 38.000 0.077 0.000 1.089 20 I HN 0.095 nan 8.210 nan 0.000 0.441 21 R N 1.049 121.596 120.500 0.078 0.000 2.092 21 R HA -0.119 4.221 4.340 0.000 0.000 0.231 21 R C 1.980 178.332 176.300 0.086 0.000 1.119 21 R CA 1.200 57.343 56.100 0.071 0.000 0.970 21 R CB -0.286 30.055 30.300 0.067 0.000 0.864 21 R HN 0.528 nan 8.270 nan 0.000 0.440 22 E N -0.490 119.767 120.200 0.095 0.000 2.001 22 E HA -0.230 4.120 4.350 0.000 0.000 0.195 22 E C 1.897 178.561 176.600 0.105 0.000 1.002 22 E CA 1.316 57.774 56.400 0.097 0.000 0.819 22 E CB -0.446 29.307 29.700 0.089 0.000 0.769 22 E HN 0.375 nan 8.360 nan 0.000 0.454 23 H N 0.417 119.509 119.070 0.037 0.000 2.407 23 H HA -0.220 4.336 4.556 0.000 0.000 0.293 23 H C 1.855 177.203 175.328 0.033 0.000 1.122 23 H CA 2.005 58.072 56.048 0.033 0.000 1.232 23 H CB -0.409 29.371 29.762 0.029 0.000 1.361 23 H HN 0.193 nan 8.280 nan 0.000 0.498 24 c N 0.197 118.741 118.600 -0.092 0.000 2.486 24 c HA -0.002 4.568 4.570 0.000 0.000 0.279 24 c C 2.481 176.514 174.090 -0.096 0.000 1.302 24 c CA 0.683 56.919 56.329 -0.155 0.000 1.720 24 c CB -0.578 41.893 42.510 -0.064 0.000 2.030 24 c HN 0.675 nan 8.230 nan 0.000 0.490 25 E N 0.423 120.625 120.200 0.002 0.000 2.284 25 E HA -0.185 4.165 4.350 0.000 0.000 0.200 25 E C 0.585 177.232 176.600 0.078 0.000 1.008 25 E CA 0.804 57.271 56.400 0.112 0.000 0.829 25 E CB -0.079 29.752 29.700 0.217 0.000 0.744 25 E HN 0.635 nan 8.360 nan 0.000 0.491 26 Q N 0.797 120.596 119.800 -0.002 0.000 2.771 26 Q HA 0.213 4.553 4.340 0.000 0.000 0.239 26 Q C -0.905 175.053 176.000 -0.071 0.000 1.231 26 Q CA 0.175 55.970 55.803 -0.014 0.000 1.056 26 Q CB 1.350 30.083 28.738 -0.008 0.000 1.284 26 Q HN -0.078 nan 8.270 nan 0.000 0.558 27 T N -0.105 114.419 114.554 -0.049 0.000 3.105 27 T HA 0.074 4.424 4.350 0.000 0.000 0.321 27 T C 1.018 175.697 174.700 -0.035 0.000 1.135 27 T CA -0.581 61.477 62.100 -0.071 0.000 1.053 27 T CB 2.085 70.882 68.868 -0.118 0.000 1.133 27 T HN 0.446 nan 8.240 nan 0.000 0.463 28 E N 2.378 122.558 120.200 -0.032 0.000 2.335 28 E HA -0.340 4.010 4.350 0.000 0.000 0.236 28 E C 1.612 178.204 176.600 -0.014 0.000 1.103 28 E CA 2.356 58.743 56.400 -0.020 0.000 1.010 28 E CB 0.110 29.794 29.700 -0.027 0.000 0.859 28 E HN 0.524 nan 8.360 nan 0.000 0.473 29 K N -0.742 119.639 120.400 -0.031 0.000 2.044 29 K HA -0.058 4.262 4.320 0.000 0.000 0.204 29 K C 2.430 179.035 176.600 0.008 0.000 1.049 29 K CA 1.231 57.503 56.287 -0.025 0.000 0.945 29 K CB -0.192 32.271 32.500 -0.061 0.000 0.724 29 K HN 0.303 nan 8.250 nan 0.000 0.440 30 C N 0.969 120.265 119.300 -0.006 0.000 2.413 30 C HA -0.069 4.391 4.460 0.000 0.000 0.277 30 C C 2.728 177.846 174.990 0.214 0.000 1.265 30 C CA 0.415 59.465 59.018 0.054 0.000 1.752 30 C CB -0.694 27.032 27.740 -0.023 0.000 1.998 30 C HN 0.218 nan 8.230 nan 0.000 0.489 31 V N 0.740 120.723 119.914 0.115 0.000 2.407 31 V HA -0.136 3.984 4.120 0.000 0.000 0.245 31 V C 2.120 178.260 176.094 0.076 0.000 1.041 31 V CA 1.548 63.907 62.300 0.098 0.000 1.040 31 V CB -0.581 31.271 31.823 0.049 0.000 0.671 31 V HN 0.536 nan 8.190 nan 0.000 0.455 32 K N 0.169 120.603 120.400 0.056 0.000 2.589 32 K HA 0.155 4.475 4.320 0.000 0.000 0.192 32 K C 1.509 178.143 176.600 0.058 0.000 1.029 32 K CA 0.791 57.102 56.287 0.039 0.000 1.031 32 K CB 0.008 32.520 32.500 0.020 0.000 0.821 32 K HN 0.528 nan 8.250 nan 0.000 0.502 33 A N 0.542 123.428 122.820 0.111 0.000 1.971 33 A HA 0.012 4.332 4.320 0.000 0.000 0.200 33 A C 1.847 179.516 177.584 0.142 0.000 1.658 33 A CA -0.067 52.064 52.037 0.156 0.000 0.962 33 A CB -0.132 19.016 19.000 0.248 0.000 1.053 33 A HN 0.119 nan 8.150 nan 0.000 0.533 34 R N 1.245 121.855 120.500 0.183 0.000 2.170 34 R HA -0.148 4.192 4.340 0.000 0.000 0.242 34 R C 1.636 177.878 176.300 -0.097 0.000 1.145 34 R CA 2.370 58.392 56.100 -0.131 0.000 0.984 34 R CB -0.615 29.629 30.300 -0.093 0.000 0.869 34 R HN 0.674 nan 8.270 nan 0.000 0.455 35 E N -0.143 120.047 120.200 -0.017 0.000 2.046 35 E HA -0.103 4.247 4.350 0.000 0.000 0.190 35 E C 1.917 178.502 176.600 -0.026 0.000 0.982 35 E CA 0.579 56.965 56.400 -0.023 0.000 0.800 35 E CB -0.013 29.685 29.700 -0.002 0.000 0.756 35 E HN 0.308 nan 8.360 nan 0.000 0.449 36 R N 0.267 120.763 120.500 -0.006 0.000 2.170 36 R HA -0.186 4.154 4.340 0.000 0.000 0.242 36 R C 2.381 178.667 176.300 -0.024 0.000 1.145 36 R CA 0.908 57.005 56.100 -0.006 0.000 0.984 36 R CB -0.258 30.052 30.300 0.016 0.000 0.869 36 R HN 0.223 nan 8.270 nan 0.000 0.455 37 L N 1.104 122.298 121.223 -0.048 0.000 2.013 37 L HA -0.078 4.262 4.340 0.000 0.000 0.204 37 L C 1.797 178.619 176.870 -0.080 0.000 1.081 37 L CA 1.706 56.499 54.840 -0.077 0.000 0.751 37 L CB -0.623 41.351 42.059 -0.142 0.000 0.901 37 L HN 0.024 nan 8.230 nan 0.000 0.440 38 E N -0.137 120.005 120.200 -0.097 0.000 2.164 38 E HA -0.308 4.042 4.350 0.000 0.000 0.206 38 E C 2.197 178.765 176.600 -0.054 0.000 1.032 38 E CA 2.100 58.453 56.400 -0.078 0.000 0.832 38 E CB -0.505 29.149 29.700 -0.075 0.000 0.742 38 E HN 0.523 nan 8.360 nan 0.000 0.460 39 L N 0.342 121.538 121.223 -0.044 0.000 2.013 39 L HA -0.275 4.065 4.340 0.000 0.000 0.212 39 L C 2.867 179.717 176.870 -0.032 0.000 1.073 39 L CA 1.160 55.981 54.840 -0.032 0.000 0.753 39 L CB -0.749 41.295 42.059 -0.025 0.000 0.890 39 L HN 0.394 nan 8.230 nan 0.000 0.432 40 c N 0.659 119.237 118.600 -0.037 0.000 2.440 40 c HA -0.253 4.317 4.570 0.000 0.000 0.282 40 c C 2.644 176.710 174.090 -0.040 0.000 1.223 40 c CA 1.444 57.751 56.329 -0.037 0.000 1.744 40 c CB -0.718 41.766 42.510 -0.043 0.000 2.061 40 c HN 0.745 nan 8.230 nan 0.000 0.456 41 D N 0.391 120.761 120.400 -0.050 0.000 2.268 41 D HA -0.236 4.404 4.640 0.000 0.000 0.189 41 D C 2.097 178.374 176.300 -0.038 0.000 1.010 41 D CA 3.090 57.061 54.000 -0.049 0.000 0.862 41 D CB -0.345 40.419 40.800 -0.060 0.000 0.943 41 D HN 0.610 nan 8.370 nan 0.000 0.451 42 A N 0.459 123.257 122.820 -0.036 0.000 1.869 42 A HA -0.330 3.990 4.320 0.000 0.000 0.218 42 A C 2.287 179.858 177.584 -0.022 0.000 1.203 42 A CA 3.197 55.217 52.037 -0.028 0.000 0.638 42 A CB -1.063 17.921 19.000 -0.027 0.000 0.831 42 A HN 0.593 nan 8.150 nan 0.000 0.450 43 R N -0.727 119.760 120.500 -0.022 0.000 2.066 43 R HA -0.032 4.308 4.340 0.000 0.000 0.232 43 R C 1.754 178.044 176.300 -0.016 0.000 1.131 43 R CA 1.654 57.744 56.100 -0.017 0.000 0.955 43 R CB -1.191 29.100 30.300 -0.016 0.000 0.851 43 R HN 0.237 nan 8.270 nan 0.000 0.432 44 V N 1.507 121.408 119.914 -0.023 0.000 2.332 44 V HA -0.253 3.867 4.120 0.000 0.000 0.248 44 V C 2.374 178.457 176.094 -0.019 0.000 1.055 44 V CA 2.221 64.507 62.300 -0.023 0.000 1.038 44 V CB -0.577 31.226 31.823 -0.032 0.000 0.651 44 V HN 0.409 nan 8.190 nan 0.000 0.450 45 S N 0.616 116.303 115.700 -0.020 0.000 2.368 45 S HA -0.176 4.294 4.470 0.000 0.000 0.224 45 S C 2.288 176.882 174.600 -0.010 0.000 1.029 45 S CA 1.620 59.810 58.200 -0.017 0.000 0.988 45 S CB -0.356 62.832 63.200 -0.021 0.000 0.838 45 S HN 0.848 nan 8.310 nan 0.000 0.462 46 S N 2.031 117.726 115.700 -0.009 0.000 2.348 46 S HA -0.042 4.428 4.470 0.000 0.000 0.221 46 S C 0.851 175.453 174.600 0.002 0.000 1.033 46 S CA 0.372 58.569 58.200 -0.004 0.000 1.010 46 S CB -0.514 62.683 63.200 -0.005 0.000 0.891 46 S HN 0.352 nan 8.310 nan 0.000 0.442 47 R N 1.388 121.891 120.500 0.004 0.000 2.638 47 R HA 0.219 4.559 4.340 0.000 0.000 0.268 47 R C 0.815 177.130 176.300 0.025 0.000 1.006 47 R CA 0.517 56.626 56.100 0.016 0.000 1.088 47 R CB 0.216 30.524 30.300 0.013 0.000 0.950 47 R HN 0.398 nan 8.270 nan 0.000 0.419 48 S N 0.277 116.005 115.700 0.048 0.000 2.514 48 S HA -0.024 4.446 4.470 0.000 0.000 0.223 48 S C 0.650 175.324 174.600 0.124 0.000 1.046 48 S CA 0.127 58.364 58.200 0.061 0.000 0.914 48 S CB 0.201 63.428 63.200 0.045 0.000 0.807 48 S HN 0.633 nan 8.310 nan 0.000 0.497 49 H N 1.703 120.768 119.070 -0.008 0.000 2.472 49 H HA 0.448 5.004 4.556 0.000 0.000 0.287 49 H C -0.265 175.058 175.328 -0.008 0.000 1.112 49 H CA -0.144 55.900 56.048 -0.007 0.000 1.021 49 H CB -0.082 29.676 29.762 -0.006 0.000 1.635 49 H HN 0.116 nan 8.280 nan 0.000 0.559 50 T N -0.412 114.114 114.554 -0.046 0.000 2.824 50 T HA 0.130 4.480 4.350 0.000 0.000 0.280 50 T C 0.961 175.601 174.700 -0.099 0.000 0.995 50 T CA -0.531 61.516 62.100 -0.087 0.000 1.009 50 T CB 0.975 69.820 68.868 -0.039 0.000 0.955 50 T HN 0.342 nan 8.240 nan 0.000 0.452 51 E N 2.285 122.417 120.200 -0.113 0.000 2.435 51 E HA 0.016 4.366 4.350 0.000 0.000 0.195 51 E C 0.699 177.264 176.600 -0.058 0.000 1.029 51 E CA 0.084 56.432 56.400 -0.087 0.000 0.865 51 E CB 0.221 29.867 29.700 -0.088 0.000 0.833 51 E HN 0.766 nan 8.360 nan 0.000 0.510 52 E N 1.280 121.449 120.200 -0.053 0.000 2.459 52 E HA -0.089 4.261 4.350 0.000 0.000 0.264 52 E C -0.503 176.070 176.600 -0.044 0.000 1.055 52 E CA 0.595 56.969 56.400 -0.043 0.000 0.957 52 E CB 0.459 30.136 29.700 -0.038 0.000 0.952 52 E HN -0.057 nan 8.360 nan 0.000 0.448 53 Q N 2.292 122.063 119.800 -0.048 0.000 2.309 53 Q HA 0.308 4.648 4.340 0.000 0.000 0.273 53 Q C -0.986 174.969 176.000 -0.075 0.000 1.040 53 Q CA -0.869 54.897 55.803 -0.061 0.000 0.834 53 Q CB 1.923 30.623 28.738 -0.063 0.000 1.345 53 Q HN 0.599 nan 8.270 nan 0.000 0.414 54 c N 1.925 120.471 118.600 -0.089 0.000 2.396 54 c HA 0.071 4.641 4.570 0.000 0.000 0.334 54 c C 1.826 175.816 174.090 -0.166 0.000 1.313 54 c CA -0.039 56.229 56.329 -0.101 0.000 1.719 54 c CB -1.707 40.751 42.510 -0.086 0.000 1.893 54 c HN 0.864 nan 8.230 nan 0.000 0.589 55 T N 1.198 115.621 114.554 -0.218 0.000 2.569 55 T HA -0.241 4.109 4.350 0.000 0.000 0.263 55 T C 1.771 176.179 174.700 -0.486 0.000 1.074 55 T CA 1.965 63.800 62.100 -0.442 0.000 1.176 55 T CB -0.203 68.435 68.868 -0.384 0.000 0.863 55 T HN 0.779 nan 8.240 nan 0.000 0.410 56 E N 1.045 121.117 120.200 -0.213 0.000 2.063 56 E HA -0.347 4.003 4.350 0.000 0.000 0.221 56 E C 2.038 178.638 176.600 0.000 0.000 1.052 56 E CA 2.164 58.550 56.400 -0.023 0.000 0.891 56 E CB -0.209 29.499 29.700 0.013 0.000 0.792 56 E HN 0.475 nan 8.360 nan 0.000 0.482 57 E N 0.373 120.560 120.200 -0.021 0.000 2.086 57 E HA -0.255 4.095 4.350 0.000 0.000 0.205 57 E C 1.990 178.621 176.600 0.052 0.000 1.027 57 E CA 1.643 58.050 56.400 0.013 0.000 0.830 57 E CB -0.525 29.163 29.700 -0.020 0.000 0.751 57 E HN 0.356 nan 8.360 nan 0.000 0.456 58 L N 0.033 121.236 121.223 -0.033 0.000 2.013 58 L HA -0.187 4.153 4.340 0.000 0.000 0.212 58 L C 1.946 178.952 176.870 0.227 0.000 1.073 58 L CA 1.818 56.673 54.840 0.025 0.000 0.753 58 L CB -0.735 41.243 42.059 -0.134 0.000 0.890 58 L HN 0.056 nan 8.230 nan 0.000 0.432 59 F N 0.584 120.605 119.950 0.119 0.000 2.095 59 F HA -0.234 4.293 4.527 0.000 0.000 0.298 59 F C 2.600 178.486 175.800 0.143 0.000 1.104 59 F CA 1.414 59.489 58.000 0.125 0.000 1.232 59 F CB -1.403 37.650 39.000 0.089 0.000 0.987 59 F HN 0.272 nan 8.300 nan 0.000 0.475 60 D N -0.514 120.068 120.400 0.304 0.000 2.157 60 D HA -0.270 4.370 4.640 0.000 0.000 0.191 60 D C 2.213 178.635 176.300 0.204 0.000 1.004 60 D CA 1.765 55.864 54.000 0.165 0.000 0.854 60 D CB -0.514 40.354 40.800 0.112 0.000 0.936 60 D HN 0.252 nan 8.370 nan 0.000 0.446 61 F N 1.400 121.415 119.950 0.108 0.000 2.039 61 F HA -0.139 4.388 4.527 0.000 0.000 0.294 61 F C 2.400 178.277 175.800 0.129 0.000 1.130 61 F CA 1.073 59.128 58.000 0.092 0.000 1.189 61 F CB -0.660 38.378 39.000 0.063 0.000 0.983 61 F HN -0.167 nan 8.300 nan 0.000 0.471 62 L N -0.096 121.240 121.223 0.190 0.000 2.043 62 L HA -0.319 4.021 4.340 0.000 0.000 0.212 62 L C 2.762 179.656 176.870 0.039 0.000 1.075 62 L CA 1.917 56.799 54.840 0.070 0.000 0.752 62 L CB -1.253 40.954 42.059 0.246 0.000 0.891 62 L HN 0.352 nan 8.230 nan 0.000 0.432 63 H N 0.252 119.339 119.070 0.028 0.000 2.390 63 H HA -0.195 4.361 4.556 0.000 0.000 0.298 63 H C 1.991 177.308 175.328 -0.018 0.000 1.106 63 H CA 1.917 57.972 56.048 0.011 0.000 1.297 63 H CB 0.247 30.027 29.762 0.030 0.000 1.375 63 H HN 0.375 nan 8.280 nan 0.000 0.509 64 A N 1.296 124.207 122.820 0.152 0.000 1.855 64 A HA -0.047 4.273 4.320 0.000 0.000 0.213 64 A C 2.684 180.197 177.584 -0.117 0.000 1.195 64 A CA 1.035 53.084 52.037 0.019 0.000 0.610 64 A CB -0.578 18.378 19.000 -0.073 0.000 0.837 64 A HN 0.435 nan 8.150 nan 0.000 0.444 65 R N 0.246 120.547 120.500 -0.332 0.000 2.132 65 R HA -0.256 4.084 4.340 0.000 0.000 0.233 65 R C 1.669 177.897 176.300 -0.119 0.000 1.125 65 R CA 2.572 58.463 56.100 -0.350 0.000 0.914 65 R CB -0.736 29.207 30.300 -0.595 0.000 0.845 65 R HN 0.513 nan 8.270 nan 0.000 0.431 66 D N -0.603 119.748 120.400 -0.082 0.000 2.158 66 D HA -0.231 4.409 4.640 0.000 0.000 0.197 66 D C 1.906 178.216 176.300 0.017 0.000 0.995 66 D CA 1.543 55.532 54.000 -0.019 0.000 0.846 66 D CB -0.344 40.443 40.800 -0.022 0.000 0.941 66 D HN 0.393 nan 8.370 nan 0.000 0.456 67 H N 0.775 119.784 119.070 -0.101 0.000 2.251 67 H HA -0.219 4.337 4.556 0.000 0.000 0.294 67 H C 2.291 177.605 175.328 -0.024 0.000 1.078 67 H CA 1.833 57.829 56.048 -0.086 0.000 1.246 67 H CB -0.942 28.758 29.762 -0.102 0.000 1.358 67 H HN 0.329 nan 8.280 nan 0.000 0.488 68 c N 0.631 119.397 118.600 0.277 0.000 2.367 68 c HA -0.185 4.385 4.570 0.000 0.000 0.276 68 c C 3.142 177.328 174.090 0.160 0.000 1.195 68 c CA 1.734 58.180 56.329 0.194 0.000 1.756 68 c CB -1.326 41.213 42.510 0.049 0.000 2.046 68 c HN 0.489 nan 8.230 nan 0.000 0.453 69 V N 1.900 121.872 119.914 0.097 0.000 2.278 69 V HA -0.287 3.833 4.120 0.000 0.000 0.251 69 V C 2.919 179.081 176.094 0.113 0.000 1.062 69 V CA 2.681 65.035 62.300 0.089 0.000 1.038 69 V CB -1.607 30.248 31.823 0.052 0.000 0.646 69 V HN 0.779 nan 8.190 nan 0.000 0.447 70 A N -0.794 122.084 122.820 0.097 0.000 1.865 70 A HA -0.327 3.993 4.320 0.000 0.000 0.217 70 A C 2.072 179.735 177.584 0.132 0.000 1.191 70 A CA 2.355 54.457 52.037 0.108 0.000 0.623 70 A CB -1.016 17.983 19.000 -0.001 0.000 0.826 70 A HN 0.689 nan 8.150 nan 0.000 0.444 71 H N -0.493 118.582 119.070 0.009 0.000 2.496 71 H HA -0.087 4.470 4.556 0.000 0.000 0.296 71 H C 1.629 176.996 175.328 0.066 0.000 1.107 71 H CA 2.094 58.159 56.048 0.029 0.000 1.263 71 H CB 0.126 29.930 29.762 0.069 0.000 1.369 71 H HN 0.578 nan 8.280 nan 0.000 0.541 72 K N -1.773 118.719 120.400 0.153 0.000 2.504 72 K HA 0.052 4.372 4.320 0.000 0.000 0.203 72 K C 1.641 178.293 176.600 0.088 0.000 1.350 72 K CA 0.401 56.749 56.287 0.102 0.000 0.953 72 K CB 0.116 32.689 32.500 0.122 0.000 1.243 72 K HN 0.001 nan 8.250 nan 0.000 0.534 73 L N 1.461 122.741 121.223 0.096 0.000 2.103 73 L HA -0.154 4.186 4.340 0.000 0.000 0.215 73 L C 1.573 178.414 176.870 -0.049 0.000 1.080 73 L CA 1.894 56.748 54.840 0.023 0.000 0.764 73 L CB -0.545 41.526 42.059 0.018 0.000 0.890 73 L HN 0.097 nan 8.230 nan 0.000 0.435 74 F N -0.305 119.631 119.950 -0.022 0.000 2.661 74 F HA -0.044 4.483 4.527 0.000 0.000 0.298 74 F C 2.164 177.946 175.800 -0.030 0.000 1.137 74 F CA 0.637 58.620 58.000 -0.028 0.000 1.454 74 F CB -0.357 38.620 39.000 -0.039 0.000 1.103 74 F HN 0.263 nan 8.300 nan 0.000 0.577 75 N N 0.190 118.946 118.700 0.094 0.000 2.309 75 N HA -0.117 4.623 4.740 0.000 0.000 0.182 75 N C 1.713 177.228 175.510 0.008 0.000 1.018 75 N CA 0.865 53.941 53.050 0.045 0.000 0.876 75 N CB -0.075 38.425 38.487 0.021 0.000 0.972 75 N HN 0.244 nan 8.380 nan 0.000 0.434 76 K N 0.949 121.336 120.400 -0.022 0.000 2.067 76 K HA 0.129 4.449 4.320 0.000 0.000 0.203 76 K C 1.160 177.721 176.600 -0.065 0.000 1.048 76 K CA 0.100 56.361 56.287 -0.044 0.000 0.954 76 K CB -0.447 32.020 32.500 -0.054 0.000 0.737 76 K HN 0.140 nan 8.250 nan 0.000 0.444 77 L N 1.512 122.662 121.223 -0.123 0.000 2.476 77 L HA 0.026 4.366 4.340 0.000 0.000 0.264 77 L C 0.947 177.781 176.870 -0.061 0.000 1.224 77 L CA 0.204 54.957 54.840 -0.145 0.000 0.821 77 L CB 0.141 42.003 42.059 -0.327 0.000 1.101 77 L HN -0.001 nan 8.230 nan 0.000 0.488 78 K N 0.000 120.374 120.400 -0.043 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 78 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543