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 1qe6_1_C DATA FIRST_RESID 6 DATA SEQUENCE RcQcIKTYSK PFHPKFIKEL RVIESGPCcA NTEIIVKLSD GRELcLDPKE DATA SEQUENCE NWVQRVVEKF LKRAENS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.302 176.300 0.003 0.000 0.893 6 R CA 0.000 56.102 56.100 0.003 0.000 0.921 6 R CB 0.000 30.301 30.300 0.002 0.000 0.687 7 c N 1.616 120.218 118.600 0.003 0.000 2.700 7 c HA 0.142 4.712 4.570 0.000 0.000 0.397 7 c C 1.632 175.725 174.090 0.005 0.000 1.301 7 c CA -0.023 56.309 56.329 0.004 0.000 2.219 7 c CB 1.161 43.673 42.510 0.004 0.000 2.699 7 c HN 0.514 nan 8.230 nan 0.000 0.669 8 Q N -0.201 119.602 119.800 0.005 0.000 2.391 8 Q HA 0.097 4.437 4.340 0.000 0.000 0.211 8 Q C 0.185 176.189 176.000 0.008 0.000 0.908 8 Q CA 0.428 56.234 55.803 0.005 0.000 0.920 8 Q CB 0.349 29.090 28.738 0.004 0.000 1.056 8 Q HN 0.786 nan 8.270 nan 0.000 0.523 9 c N 0.497 119.102 118.600 0.010 0.000 2.388 9 c HA 0.343 4.913 4.570 0.000 0.000 0.362 9 c C 1.726 175.825 174.090 0.016 0.000 1.266 9 c CA -0.509 55.828 56.329 0.015 0.000 2.028 9 c CB 0.036 42.557 42.510 0.018 0.000 2.440 9 c HN 0.405 nan 8.230 nan 0.000 0.547 10 I N 1.620 122.202 120.570 0.020 0.000 2.810 10 I HA 0.070 4.240 4.170 0.000 0.000 0.262 10 I C 0.910 177.042 176.117 0.025 0.000 1.131 10 I CA 0.734 62.045 61.300 0.019 0.000 1.453 10 I CB -0.081 37.929 38.000 0.017 0.000 1.161 10 I HN 0.704 nan 8.210 nan 0.000 0.444 11 K N 0.661 121.083 120.400 0.035 0.000 2.509 11 K HA 0.597 4.917 4.320 0.000 0.000 0.266 11 K C -0.735 175.906 176.600 0.069 0.000 0.987 11 K CA -0.788 55.528 56.287 0.047 0.000 0.868 11 K CB 1.861 34.391 32.500 0.049 0.000 1.421 11 K HN -0.073 nan 8.250 nan 0.000 0.444 12 T N -1.698 112.906 114.554 0.083 0.000 2.885 12 T HA 0.305 4.655 4.350 0.000 0.000 0.285 12 T C -1.053 173.758 174.700 0.185 0.000 1.019 12 T CA -0.702 61.472 62.100 0.124 0.000 1.010 12 T CB 0.782 69.705 68.868 0.093 0.000 1.022 12 T HN 0.529 nan 8.240 nan 0.000 0.466 13 Y N 1.656 122.031 120.300 0.124 0.000 2.335 13 Y HA 0.442 4.992 4.550 -0.000 0.000 0.331 13 Y C 1.051 177.121 175.900 0.284 0.000 1.094 13 Y CA 0.025 58.227 58.100 0.170 0.000 1.253 13 Y CB 1.284 39.853 38.460 0.181 0.000 1.203 13 Y HN 0.814 nan 8.280 nan 0.000 0.508 14 S N 3.372 118.974 115.700 -0.163 0.000 2.559 14 S HA 0.113 4.583 4.470 0.000 0.000 0.226 14 S C -0.110 174.437 174.600 -0.087 0.000 1.000 14 S CA -0.335 57.893 58.200 0.048 0.000 0.948 14 S CB 0.003 63.207 63.200 0.007 0.000 0.870 14 S HN 0.387 nan 8.310 nan 0.000 0.497 15 K N 3.754 123.907 120.400 -0.412 0.000 2.263 15 K HA 0.334 4.654 4.320 0.000 0.000 0.282 15 K C -2.994 173.434 176.600 -0.285 0.000 1.089 15 K CA -2.465 53.631 56.287 -0.319 0.000 0.907 15 K CB 0.238 32.565 32.500 -0.288 0.000 1.148 15 K HN -0.057 nan 8.250 nan 0.000 0.470 16 P HA -0.020 nan 4.420 nan 0.000 0.263 16 P C -0.958 176.153 177.300 -0.316 0.000 1.175 16 P CA 0.316 62.584 63.100 -1.387 0.000 0.761 16 P CB 0.136 31.080 31.700 -1.260 0.000 0.794 17 F N -0.650 119.197 119.950 -0.171 0.000 2.685 17 F HA 0.513 5.040 4.527 -0.000 0.000 0.315 17 F C -0.521 175.433 175.800 0.256 0.000 1.126 17 F CA -1.329 56.752 58.000 0.134 0.000 0.950 17 F CB 1.005 40.140 39.000 0.224 0.000 1.360 17 F HN 0.230 nan 8.300 nan 0.000 0.469 18 H N 3.098 122.405 119.070 0.396 0.000 2.683 18 H HA 0.256 4.812 4.556 0.000 0.000 0.339 18 H C -1.884 173.579 175.328 0.224 0.000 1.081 18 H CA -1.778 54.387 56.048 0.196 0.000 1.432 18 H CB 2.108 31.946 29.762 0.126 0.000 1.462 18 H HN 0.429 nan 8.280 nan 0.000 0.557 19 P HA -0.113 nan 4.420 nan 0.000 0.234 19 P C 1.004 178.474 177.300 0.283 0.000 1.167 19 P CA 0.843 64.046 63.100 0.173 0.000 0.763 19 P CB 0.044 31.775 31.700 0.052 0.000 0.835 20 K N -0.465 120.126 120.400 0.319 0.000 2.209 20 K HA -0.110 4.210 4.320 0.000 0.000 0.204 20 K C 1.184 177.713 176.600 -0.117 0.000 1.048 20 K CA 1.198 57.470 56.287 -0.024 0.000 0.940 20 K CB -0.909 31.346 32.500 -0.409 0.000 0.729 20 K HN 0.051 nan 8.250 nan 0.000 0.451 21 F N 1.714 121.817 119.950 0.256 0.000 2.780 21 F HA 0.280 4.807 4.527 -0.000 0.000 0.299 21 F C 0.899 176.754 175.800 0.092 0.000 1.146 21 F CA -0.334 57.754 58.000 0.146 0.000 1.428 21 F CB -0.117 38.948 39.000 0.108 0.000 1.115 21 F HN -0.139 nan 8.300 nan 0.000 0.583 22 I N 1.598 122.316 120.570 0.247 0.000 2.395 22 I HA 0.114 4.284 4.170 0.000 0.000 0.289 22 I C 1.168 177.246 176.117 -0.065 0.000 1.023 22 I CA -0.065 61.230 61.300 -0.008 0.000 1.350 22 I CB 1.299 39.144 38.000 -0.258 0.000 1.409 22 I HN 0.097 nan 8.210 nan 0.000 0.507 23 K N 4.102 124.455 120.400 -0.078 0.000 2.412 23 K HA 0.380 4.700 4.320 0.000 0.000 0.202 23 K C 0.256 176.906 176.600 0.084 0.000 1.102 23 K CA -0.183 56.154 56.287 0.083 0.000 1.027 23 K CB 1.085 33.635 32.500 0.084 0.000 0.931 23 K HN 0.562 nan 8.250 nan 0.000 0.557 24 E N 0.944 121.062 120.200 -0.137 0.000 2.352 24 E HA 0.351 4.701 4.350 0.000 0.000 0.280 24 E C -2.183 174.302 176.600 -0.190 0.000 0.930 24 E CA -0.900 55.478 56.400 -0.037 0.000 0.765 24 E CB 2.040 31.749 29.700 0.015 0.000 1.219 24 E HN 0.129 nan 8.360 nan 0.000 0.434 25 L N 2.942 124.153 121.223 -0.019 0.000 2.381 25 L HA 0.662 5.002 4.340 0.000 0.000 0.268 25 L C -1.564 175.335 176.870 0.048 0.000 0.997 25 L CA -0.345 54.484 54.840 -0.019 0.000 0.818 25 L CB 1.888 44.002 42.059 0.092 0.000 1.310 25 L HN 0.537 nan 8.230 nan 0.000 0.416 26 R N 3.230 123.741 120.500 0.019 0.000 2.533 26 R HA 0.766 5.106 4.340 0.000 0.000 0.288 26 R C -1.922 174.387 176.300 0.015 0.000 1.039 26 R CA -0.677 55.437 56.100 0.023 0.000 0.909 26 R CB 2.264 32.572 30.300 0.012 0.000 1.195 26 R HN 0.541 nan 8.270 nan 0.000 0.438 27 V N 5.699 125.624 119.914 0.019 0.000 2.443 27 V HA 0.493 4.613 4.120 0.000 0.000 0.293 27 V C -0.271 175.827 176.094 0.007 0.000 1.021 27 V CA -0.696 61.610 62.300 0.010 0.000 0.848 27 V CB 1.766 33.596 31.823 0.012 0.000 0.998 27 V HN 0.617 nan 8.190 nan 0.000 0.424 28 I N 3.236 123.807 120.570 0.002 0.000 2.390 28 I HA 0.408 4.578 4.170 0.000 0.000 0.283 28 I C 0.446 176.562 176.117 -0.002 0.000 1.016 28 I CA -0.335 60.966 61.300 0.002 0.000 1.151 28 I CB 1.410 39.411 38.000 0.002 0.000 1.293 28 I HN 0.635 nan 8.210 nan 0.000 0.458 29 E N 4.280 124.479 120.200 -0.001 0.000 2.418 29 E HA 0.098 4.448 4.350 0.000 0.000 0.261 29 E C 0.007 176.605 176.600 -0.003 0.000 1.070 29 E CA -0.275 56.123 56.400 -0.003 0.000 0.931 29 E CB 0.885 30.583 29.700 -0.002 0.000 0.954 29 E HN 0.698 nan 8.360 nan 0.000 0.439 30 S N 1.325 117.022 115.700 -0.005 0.000 2.573 30 S HA 0.503 4.973 4.470 0.000 0.000 0.277 30 S C 0.441 175.039 174.600 -0.002 0.000 1.346 30 S CA -0.224 57.974 58.200 -0.004 0.000 1.034 30 S CB 1.419 64.616 63.200 -0.005 0.000 0.879 30 S HN 0.766 nan 8.310 nan 0.000 0.528 31 G N 0.373 109.172 108.800 -0.002 0.000 2.364 31 G HA2 0.453 4.413 3.960 0.000 0.000 0.286 31 G HA3 0.453 4.413 3.960 0.000 0.000 0.286 31 G C -2.829 172.071 174.900 -0.000 0.000 1.241 31 G CA -0.636 44.464 45.100 -0.001 0.000 0.887 31 G HN 0.428 nan 8.290 nan 0.000 0.484 32 P HA 0.105 nan 4.420 nan 0.000 0.222 32 P C 1.546 178.846 177.300 0.001 0.000 1.147 32 P CA 1.184 64.284 63.100 0.000 0.000 0.790 32 P CB 0.056 31.756 31.700 0.000 0.000 0.780 33 C N -2.666 116.634 119.300 0.001 0.000 2.524 33 C HA 0.230 4.690 4.460 0.000 0.000 0.284 33 C C 1.317 176.307 174.990 0.001 0.000 1.346 33 C CA -0.009 59.010 59.018 0.001 0.000 1.739 33 C CB -0.626 27.115 27.740 0.001 0.000 2.119 33 C HN 0.235 nan 8.230 nan 0.000 0.501 34 c N 0.682 119.282 118.600 0.001 0.000 2.535 34 c HA 0.679 5.250 4.570 0.000 0.000 0.319 34 c C 1.379 175.469 174.090 -0.001 0.000 1.171 34 c CA -0.152 56.177 56.329 0.000 0.000 1.394 34 c CB 0.688 43.198 42.510 0.000 0.000 1.990 34 c HN 0.585 nan 8.230 nan 0.000 0.466 35 A N 4.426 127.245 122.820 -0.001 0.000 2.168 35 A HA 0.115 4.436 4.320 0.000 0.000 0.215 35 A C 0.583 178.165 177.584 -0.003 0.000 1.152 35 A CA 1.065 53.102 52.037 -0.001 0.000 0.716 35 A CB -0.346 18.653 19.000 -0.001 0.000 0.794 35 A HN 0.910 nan 8.150 nan 0.000 0.465 36 N N -1.680 117.018 118.700 -0.003 0.000 2.292 36 N HA 0.422 5.162 4.740 0.000 0.000 0.303 36 N C -0.844 174.662 175.510 -0.007 0.000 1.140 36 N CA -0.325 52.721 53.050 -0.006 0.000 0.788 36 N CB 1.444 39.928 38.487 -0.006 0.000 1.361 36 N HN -0.049 nan 8.380 nan 0.000 0.489 37 T N 1.339 115.887 114.554 -0.011 0.000 2.919 37 T HA 0.127 4.477 4.350 0.000 0.000 0.302 37 T C -0.477 174.215 174.700 -0.014 0.000 1.031 37 T CA 0.165 62.258 62.100 -0.012 0.000 1.127 37 T CB 0.145 69.003 68.868 -0.017 0.000 0.952 37 T HN 0.330 nan 8.240 nan 0.000 0.540 38 E N 2.335 122.528 120.200 -0.010 0.000 2.199 38 E HA 0.479 4.829 4.350 0.000 0.000 0.269 38 E C -0.753 175.841 176.600 -0.011 0.000 0.899 38 E CA -0.614 55.780 56.400 -0.009 0.000 0.772 38 E CB 2.161 31.860 29.700 -0.002 0.000 1.155 38 E HN 0.465 nan 8.360 nan 0.000 0.408 39 I N 3.935 124.496 120.570 -0.015 0.000 2.411 39 I HA 0.325 4.495 4.170 0.000 0.000 0.284 39 I C -0.915 175.198 176.117 -0.007 0.000 1.012 39 I CA -0.602 60.688 61.300 -0.018 0.000 1.119 39 I CB 1.005 38.980 38.000 -0.041 0.000 1.261 39 I HN 0.340 nan 8.210 nan 0.000 0.448 40 I N 7.690 128.257 120.570 -0.005 0.000 2.389 40 I HA 0.365 4.535 4.170 0.000 0.000 0.288 40 I C -0.147 175.958 176.117 -0.021 0.000 0.999 40 I CA -0.709 60.588 61.300 -0.005 0.000 1.129 40 I CB 1.773 39.770 38.000 -0.004 0.000 1.288 40 I HN 0.228 nan 8.210 nan 0.000 0.444 41 V N 2.473 122.373 119.914 -0.024 0.000 2.667 41 V HA 0.645 4.765 4.120 0.000 0.000 0.308 41 V C -0.387 175.664 176.094 -0.073 0.000 1.048 41 V CA -0.952 61.310 62.300 -0.064 0.000 0.928 41 V CB 1.738 33.539 31.823 -0.036 0.000 1.004 41 V HN 0.600 nan 8.190 nan 0.000 0.444 42 K N 3.766 124.110 120.400 -0.093 0.000 2.265 42 K HA 0.669 4.989 4.320 0.000 0.000 0.267 42 K C -0.778 175.772 176.600 -0.082 0.000 0.994 42 K CA -0.375 55.866 56.287 -0.076 0.000 0.860 42 K CB 1.478 33.950 32.500 -0.047 0.000 1.099 42 K HN 0.702 nan 8.250 nan 0.000 0.448 43 L N 1.573 122.740 121.223 -0.094 0.000 2.416 43 L HA 0.189 4.529 4.340 0.000 0.000 0.262 43 L C 1.689 178.540 176.870 -0.031 0.000 1.093 43 L CA -0.322 54.471 54.840 -0.078 0.000 0.801 43 L CB 1.507 43.456 42.059 -0.183 0.000 1.191 43 L HN 0.782 nan 8.230 nan 0.000 0.459 44 S N -0.726 114.990 115.700 0.027 0.000 2.423 44 S HA -0.172 4.298 4.470 0.000 0.000 0.231 44 S C 1.022 175.623 174.600 0.002 0.000 1.014 44 S CA 1.048 59.275 58.200 0.045 0.000 0.965 44 S CB -0.490 62.780 63.200 0.117 0.000 0.785 44 S HN 0.854 nan 8.310 nan 0.000 0.495 45 D N 0.150 120.522 120.400 -0.047 0.000 2.336 45 D HA 0.321 4.961 4.640 0.000 0.000 0.229 45 D C 1.419 177.675 176.300 -0.073 0.000 1.061 45 D CA 0.618 54.573 54.000 -0.075 0.000 0.875 45 D CB -0.427 40.291 40.800 -0.137 0.000 0.904 45 D HN 0.549 nan 8.370 nan 0.000 0.525 46 G N -0.015 108.748 108.800 -0.062 0.000 2.279 46 G HA2 -0.299 3.661 3.960 0.000 0.000 0.223 46 G HA3 -0.299 3.661 3.960 0.000 0.000 0.223 46 G C 0.419 175.277 174.900 -0.070 0.000 1.015 46 G CA -0.181 44.886 45.100 -0.055 0.000 0.621 46 G HN 0.445 nan 8.290 nan 0.000 0.506 47 R N 1.224 121.661 120.500 -0.104 0.000 2.643 47 R HA 0.438 4.778 4.340 0.000 0.000 0.270 47 R C -0.228 176.004 176.300 -0.114 0.000 1.061 47 R CA 0.143 56.172 56.100 -0.119 0.000 1.107 47 R CB 0.613 30.806 30.300 -0.178 0.000 0.999 47 R HN 0.353 nan 8.270 nan 0.000 0.460 48 E N 3.356 123.504 120.200 -0.086 0.000 2.102 48 E HA 0.215 4.565 4.350 0.000 0.000 0.263 48 E C -0.846 175.716 176.600 -0.064 0.000 0.894 48 E CA -0.317 56.043 56.400 -0.067 0.000 0.746 48 E CB 0.839 30.515 29.700 -0.039 0.000 1.129 48 E HN 0.307 nan 8.360 nan 0.000 0.416 49 L N 2.524 123.701 121.223 -0.078 0.000 2.331 49 L HA 0.522 4.862 4.340 0.000 0.000 0.275 49 L C -0.332 176.553 176.870 0.026 0.000 1.022 49 L CA -1.054 53.761 54.840 -0.041 0.000 0.812 49 L CB 1.755 43.731 42.059 -0.138 0.000 1.257 49 L HN 0.486 nan 8.230 nan 0.000 0.435 50 c N 3.617 122.257 118.600 0.067 0.000 2.295 50 c HA 0.627 5.197 4.570 0.000 0.000 0.331 50 c C 0.264 174.416 174.090 0.103 0.000 1.280 50 c CA -0.510 55.857 56.329 0.064 0.000 1.746 50 c CB 0.353 42.893 42.510 0.050 0.000 2.328 50 c HN 0.526 nan 8.230 nan 0.000 0.521 51 L N 2.404 123.660 121.223 0.056 0.000 2.333 51 L HA 0.472 4.812 4.340 0.000 0.000 0.269 51 L C -0.166 176.670 176.870 -0.057 0.000 1.010 51 L CA -0.483 54.367 54.840 0.017 0.000 0.818 51 L CB 1.008 43.032 42.059 -0.059 0.000 1.306 51 L HN 0.483 nan 8.230 nan 0.000 0.430 52 D N 3.206 123.544 120.400 -0.103 0.000 2.352 52 D HA 0.128 4.768 4.640 0.000 0.000 0.245 52 D C -1.544 174.649 176.300 -0.178 0.000 1.224 52 D CA -1.923 52.013 54.000 -0.107 0.000 0.879 52 D CB 1.324 42.078 40.800 -0.077 0.000 1.057 52 D HN 0.220 nan 8.370 nan 0.000 0.491 53 P HA -0.123 nan 4.420 nan 0.000 0.228 53 P C 0.734 177.962 177.300 -0.120 0.000 1.151 53 P CA 0.617 63.642 63.100 -0.124 0.000 0.770 53 P CB 0.461 32.117 31.700 -0.074 0.000 0.786 54 K N -0.469 119.867 120.400 -0.107 0.000 2.379 54 K HA 0.110 4.430 4.320 0.000 0.000 0.194 54 K C 0.761 177.302 176.600 -0.098 0.000 1.031 54 K CA 0.269 56.507 56.287 -0.081 0.000 1.037 54 K CB 0.192 32.663 32.500 -0.048 0.000 0.824 54 K HN 0.283 nan 8.250 nan 0.000 0.516 55 E N 1.258 121.355 120.200 -0.172 0.000 2.338 55 E HA 0.070 4.421 4.350 0.000 0.000 0.272 55 E C 0.536 177.007 176.600 -0.215 0.000 1.029 55 E CA -0.018 56.265 56.400 -0.196 0.000 0.872 55 E CB 0.753 30.220 29.700 -0.388 0.000 1.015 55 E HN 0.145 nan 8.360 nan 0.000 0.417 56 N N 2.771 121.431 118.700 -0.066 0.000 2.069 56 N HA -0.149 4.591 4.740 0.000 0.000 0.191 56 N C 1.799 177.310 175.510 0.002 0.000 1.031 56 N CA 1.166 54.205 53.050 -0.018 0.000 0.852 56 N CB -0.083 38.432 38.487 0.047 0.000 1.018 56 N HN 0.673 nan 8.380 nan 0.000 0.423 57 W N 1.098 122.379 121.300 -0.031 0.000 2.363 57 W HA -0.071 4.590 4.660 0.001 0.000 0.296 57 W C 1.324 177.796 176.519 -0.078 0.000 1.212 57 W CA 0.347 57.659 57.345 -0.054 0.000 1.260 57 W CB -0.980 28.453 29.460 -0.046 0.000 1.131 57 W HN -0.162 nan 8.180 nan 0.000 0.530 58 V N 2.530 121.927 119.914 -0.862 0.000 2.307 58 V HA -0.324 3.796 4.120 0.000 0.000 0.245 58 V C 2.874 178.753 176.094 -0.360 0.000 1.045 58 V CA 2.537 64.291 62.300 -0.909 0.000 1.024 58 V CB -0.952 30.279 31.823 -0.987 0.000 0.651 58 V HN 0.207 nan 8.190 nan 0.000 0.449 59 Q N -0.465 119.185 119.800 -0.249 0.000 2.181 59 Q HA -0.222 4.118 4.340 0.000 0.000 0.205 59 Q C 2.422 178.376 176.000 -0.075 0.000 0.980 59 Q CA 1.429 57.155 55.803 -0.129 0.000 0.862 59 Q CB -0.254 28.427 28.738 -0.094 0.000 0.905 59 Q HN 0.567 nan 8.270 nan 0.000 0.429 60 R N -0.016 120.451 120.500 -0.054 0.000 2.073 60 R HA -0.050 4.290 4.340 0.000 0.000 0.229 60 R C 2.346 178.629 176.300 -0.029 0.000 1.120 60 R CA 0.783 56.870 56.100 -0.021 0.000 0.967 60 R CB -0.121 30.186 30.300 0.012 0.000 0.862 60 R HN 0.061 nan 8.270 nan 0.000 0.436 61 V N 0.402 120.290 119.914 -0.043 0.000 2.343 61 V HA -0.211 3.909 4.120 0.000 0.000 0.247 61 V C 2.211 178.299 176.094 -0.012 0.000 1.051 61 V CA 1.543 63.803 62.300 -0.067 0.000 1.036 61 V CB -0.068 31.672 31.823 -0.139 0.000 0.654 61 V HN 0.136 nan 8.190 nan 0.000 0.451 62 V N -0.202 119.699 119.914 -0.022 0.000 2.427 62 V HA -0.213 3.907 4.120 0.000 0.000 0.248 62 V C 2.498 178.650 176.094 0.097 0.000 1.051 62 V CA 2.107 64.439 62.300 0.053 0.000 1.048 62 V CB -0.540 31.283 31.823 -0.000 0.000 0.666 62 V HN 0.603 nan 8.190 nan 0.000 0.456 63 E N 0.705 120.926 120.200 0.034 0.000 2.072 63 E HA -0.201 4.149 4.350 0.000 0.000 0.191 63 E C 2.207 178.821 176.600 0.023 0.000 0.985 63 E CA 1.538 57.950 56.400 0.021 0.000 0.801 63 E CB -0.235 29.463 29.700 -0.004 0.000 0.750 63 E HN 0.469 nan 8.360 nan 0.000 0.452 64 K N -0.901 119.515 120.400 0.026 0.000 2.097 64 K HA -0.115 4.205 4.320 0.000 0.000 0.205 64 K C 2.065 178.699 176.600 0.057 0.000 1.050 64 K CA 1.203 57.501 56.287 0.018 0.000 0.938 64 K CB -0.328 32.162 32.500 -0.016 0.000 0.718 64 K HN 0.184 nan 8.250 nan 0.000 0.442 65 F N 1.773 121.712 119.950 -0.019 0.000 2.113 65 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 65 F C 1.865 177.668 175.800 0.005 0.000 1.103 65 F CA 1.110 59.113 58.000 0.006 0.000 1.248 65 F CB -0.376 38.639 39.000 0.024 0.000 0.999 65 F HN -0.080 nan 8.300 nan 0.000 0.475 66 L N 0.485 121.631 121.223 -0.127 0.000 2.013 66 L HA -0.265 4.075 4.340 0.000 0.000 0.212 66 L C 2.498 179.234 176.870 -0.223 0.000 1.073 66 L CA 1.810 56.519 54.840 -0.219 0.000 0.753 66 L CB -0.592 41.448 42.059 -0.032 0.000 0.890 66 L HN 0.147 nan 8.230 nan 0.000 0.432 67 K N -0.389 119.933 120.400 -0.130 0.000 2.097 67 K HA -0.209 4.111 4.320 0.000 0.000 0.206 67 K C 2.042 178.565 176.600 -0.128 0.000 1.049 67 K CA 1.149 57.375 56.287 -0.102 0.000 0.933 67 K CB -0.368 32.097 32.500 -0.057 0.000 0.717 67 K HN 0.343 nan 8.250 nan 0.000 0.442 68 R N 0.512 120.919 120.500 -0.155 0.000 2.066 68 R HA -0.080 4.260 4.340 0.000 0.000 0.232 68 R C 2.182 178.359 176.300 -0.204 0.000 1.131 68 R CA 1.422 57.438 56.100 -0.141 0.000 0.955 68 R CB -0.209 30.035 30.300 -0.094 0.000 0.851 68 R HN 0.139 nan 8.270 nan 0.000 0.432 69 A N 1.094 123.679 122.820 -0.392 0.000 1.940 69 A HA -0.182 4.138 4.320 0.000 0.000 0.219 69 A C 1.785 179.244 177.584 -0.209 0.000 1.176 69 A CA 1.657 53.468 52.037 -0.376 0.000 0.631 69 A CB -0.430 18.165 19.000 -0.675 0.000 0.814 69 A HN 0.519 nan 8.150 nan 0.000 0.446 70 E N -0.285 119.803 120.200 -0.187 0.000 2.409 70 E HA -0.096 4.254 4.350 0.000 0.000 0.198 70 E C 0.789 177.340 176.600 -0.081 0.000 1.024 70 E CA 0.348 56.681 56.400 -0.112 0.000 0.861 70 E CB -0.083 29.559 29.700 -0.095 0.000 0.788 70 E HN 0.447 nan 8.360 nan 0.000 0.521 71 N N -0.185 118.464 118.700 -0.085 0.000 2.336 71 N HA 0.079 4.819 4.740 0.000 0.000 0.189 71 N C -0.371 175.110 175.510 -0.048 0.000 1.113 71 N CA 0.216 53.232 53.050 -0.058 0.000 0.858 71 N CB 0.720 39.176 38.487 -0.053 0.000 0.970 71 N HN -0.106 nan 8.380 nan 0.000 0.471 72 S N 0.000 115.666 115.700 -0.057 0.000 2.498 72 S HA 0.000 4.470 4.470 0.000 0.000 0.327 72 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 72 S CB 0.000 63.176 63.200 -0.039 0.000 0.593 72 S HN 0.000 nan 8.310 nan 0.000 0.517