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 3kbx_1_D DATA FIRST_RESID 4 DATA SEQUENCE AADTPTAccF SYTSRQIPQN FIADYFETSS QcSKPGVIFL TKRSRQVcAD DATA SEQUENCE PSEEWVQKYX SDLELS 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.560 177.584 -0.040 0.000 1.274 4 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 4 A CB 0.000 18.977 19.000 -0.037 0.000 0.831 5 A N -0.906 121.895 122.820 -0.031 0.000 2.511 5 A HA 0.755 5.075 4.320 0.000 0.000 0.293 5 A C -0.354 177.219 177.584 -0.020 0.000 1.098 5 A CA 0.812 52.832 52.037 -0.028 0.000 0.643 5 A CB 0.484 19.468 19.000 -0.027 0.000 1.302 5 A HN 2.125 nan 8.150 nan 0.000 0.446 6 D N -0.961 119.429 120.400 -0.016 0.000 3.091 6 D HA -0.122 4.518 4.640 0.000 0.000 0.216 6 D C 0.252 176.546 176.300 -0.010 0.000 1.129 6 D CA 2.164 56.158 54.000 -0.011 0.000 0.913 6 D CB -1.316 39.479 40.800 -0.008 0.000 1.101 6 D HN 1.350 nan 8.370 nan 0.000 0.426 7 T N -2.075 112.470 114.554 -0.014 0.000 2.952 7 T HA 0.743 5.093 4.350 0.000 0.000 0.286 7 T C -2.418 172.276 174.700 -0.009 0.000 1.024 7 T CA -1.360 60.731 62.100 -0.014 0.000 1.029 7 T CB 1.968 70.821 68.868 -0.025 0.000 1.094 7 T HN -0.195 nan 8.240 nan 0.000 0.515 8 P HA 0.216 nan 4.420 nan 0.000 0.263 8 P C -0.357 176.946 177.300 0.005 0.000 1.195 8 P CA -0.071 63.035 63.100 0.010 0.000 0.762 8 P CB 0.283 31.994 31.700 0.018 0.000 0.799 9 T N 0.763 115.325 114.554 0.013 0.000 2.799 9 T HA 0.619 4.969 4.350 0.000 0.000 0.286 9 T C -0.067 174.655 174.700 0.037 0.000 0.973 9 T CA -0.835 61.272 62.100 0.012 0.000 1.035 9 T CB 0.571 69.441 68.868 0.004 0.000 0.932 9 T HN 0.379 nan 8.240 nan 0.000 0.469 10 A N 3.465 126.326 122.820 0.067 0.000 2.409 10 A HA 0.569 4.889 4.320 0.000 0.000 0.267 10 A C 0.302 177.908 177.584 0.036 0.000 1.127 10 A CA -0.664 51.431 52.037 0.096 0.000 0.795 10 A CB -0.498 18.631 19.000 0.213 0.000 1.061 10 A HN 1.014 nan 8.150 nan 0.000 0.502 11 c N 1.729 120.297 118.600 -0.054 0.000 2.507 11 c HA 0.543 5.113 4.570 0.000 0.000 0.319 11 c C 0.304 174.161 174.090 -0.388 0.000 1.208 11 c CA -0.750 55.429 56.329 -0.250 0.000 1.619 11 c CB 0.739 43.021 42.510 -0.381 0.000 2.230 11 c HN 0.872 nan 8.230 nan 0.000 0.492 12 c N 2.180 120.521 118.600 -0.431 0.000 2.330 12 c HA 0.481 5.051 4.570 0.000 0.000 0.344 12 c C 0.633 174.330 174.090 -0.654 0.000 1.273 12 c CA -0.124 55.978 56.329 -0.378 0.000 1.879 12 c CB -0.634 41.786 42.510 -0.151 0.000 2.376 12 c HN 0.929 nan 8.230 nan 0.000 0.534 13 F N 1.391 121.242 119.950 -0.165 0.000 2.728 13 F HA 0.214 4.741 4.527 0.000 0.000 0.314 13 F C 1.258 176.878 175.800 -0.301 0.000 1.094 13 F CA 0.088 57.972 58.000 -0.193 0.000 1.217 13 F CB 0.079 39.018 39.000 -0.102 0.000 1.056 13 F HN 0.627 nan 8.300 nan 0.000 0.577 14 S N -1.447 114.094 115.700 -0.265 0.000 2.547 14 S HA 0.663 5.133 4.470 0.000 0.000 0.270 14 S C -1.653 172.737 174.600 -0.350 0.000 1.150 14 S CA -0.663 57.346 58.200 -0.318 0.000 0.850 14 S CB 1.625 64.781 63.200 -0.073 0.000 1.118 14 S HN -0.033 nan 8.310 nan 0.000 0.461 15 Y N 0.484 120.821 120.300 0.062 0.000 2.409 15 Y HA 0.623 5.173 4.550 0.000 0.000 0.343 15 Y C 1.001 176.957 175.900 0.094 0.000 0.973 15 Y CA -0.881 57.260 58.100 0.068 0.000 1.064 15 Y CB 1.691 40.185 38.460 0.057 0.000 1.207 15 Y HN 0.855 nan 8.280 nan 0.000 0.452 16 T N 0.979 115.703 114.554 0.284 0.000 2.946 16 T HA 0.046 4.396 4.350 0.000 0.000 0.312 16 T C 1.102 175.934 174.700 0.219 0.000 1.066 16 T CA 0.915 63.146 62.100 0.218 0.000 1.138 16 T CB 0.301 69.303 68.868 0.223 0.000 1.014 16 T HN 0.873 nan 8.240 nan 0.000 0.544 17 S N 3.816 119.596 115.700 0.134 0.000 2.512 17 S HA 0.182 4.652 4.470 0.000 0.000 0.216 17 S C 0.616 175.233 174.600 0.028 0.000 1.006 17 S CA -0.658 57.605 58.200 0.105 0.000 0.915 17 S CB 0.130 63.375 63.200 0.076 0.000 0.824 17 S HN 0.852 nan 8.310 nan 0.000 0.497 18 R N 1.580 122.068 120.500 -0.020 0.000 2.460 18 R HA 0.455 4.795 4.340 0.000 0.000 0.303 18 R C -0.512 175.571 176.300 -0.362 0.000 0.968 18 R CA -0.660 55.349 56.100 -0.153 0.000 0.889 18 R CB 0.805 31.038 30.300 -0.113 0.000 1.123 18 R HN 0.341 nan 8.270 nan 0.000 0.455 19 Q N 3.492 122.876 119.800 -0.693 0.000 2.311 19 Q HA 0.096 4.436 4.340 0.000 0.000 0.272 19 Q C -0.467 174.986 176.000 -0.911 0.000 1.012 19 Q CA -0.404 54.523 55.803 -1.461 0.000 0.891 19 Q CB 0.734 28.526 28.738 -1.577 0.000 1.201 19 Q HN 0.524 nan 8.270 nan 0.000 0.391 20 I N 6.778 126.800 120.570 -0.914 0.000 2.471 20 I HA 0.187 4.357 4.170 0.000 0.000 0.286 20 I C -2.016 173.948 176.117 -0.255 0.000 1.079 20 I CA -2.616 58.484 61.300 -0.333 0.000 1.398 20 I CB 0.340 38.310 38.000 -0.050 0.000 1.403 20 I HN 0.641 nan 8.210 nan 0.000 0.530 21 P HA -0.063 nan 4.420 nan 0.000 0.256 21 P C 0.756 177.788 177.300 -0.447 0.000 1.173 21 P CA 0.351 63.085 63.100 -0.610 0.000 0.768 21 P CB 0.348 31.193 31.700 -1.425 0.000 0.758 22 Q N 5.015 124.662 119.800 -0.254 0.000 2.135 22 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 22 Q C 1.456 177.300 176.000 -0.260 0.000 0.981 22 Q CA 1.785 57.334 55.803 -0.423 0.000 0.856 22 Q CB -0.237 28.095 28.738 -0.676 0.000 0.902 22 Q HN 0.437 nan 8.270 nan 0.000 0.425 23 N N -0.312 118.270 118.700 -0.196 0.000 2.609 23 N HA -0.145 4.595 4.740 0.000 0.000 0.190 23 N C 0.874 176.530 175.510 0.243 0.000 1.157 23 N CA 0.789 53.834 53.050 -0.008 0.000 0.918 23 N CB -0.398 38.101 38.487 0.019 0.000 0.978 23 N HN 0.430 nan 8.380 nan 0.000 0.448 24 F N 0.393 120.328 119.950 -0.023 0.000 2.619 24 F HA 0.214 4.741 4.527 0.000 0.000 0.293 24 F C 0.735 176.553 175.800 0.030 0.000 1.119 24 F CA -0.697 57.308 58.000 0.009 0.000 1.445 24 F CB 0.373 39.384 39.000 0.019 0.000 1.119 24 F HN -0.099 nan 8.300 nan 0.000 0.573 25 I N 1.145 121.830 120.570 0.193 0.000 2.556 25 I HA -0.024 4.146 4.170 0.000 0.000 0.284 25 I C 1.021 177.227 176.117 0.149 0.000 1.114 25 I CA 0.199 61.594 61.300 0.157 0.000 1.418 25 I CB 0.585 38.626 38.000 0.069 0.000 1.394 25 I HN 0.007 nan 8.210 nan 0.000 0.552 26 A N 4.134 127.065 122.820 0.185 0.000 2.192 26 A HA 0.287 4.607 4.320 0.000 0.000 0.208 26 A C 0.365 178.062 177.584 0.188 0.000 1.220 26 A CA 0.408 52.538 52.037 0.155 0.000 0.900 26 A CB 0.337 19.416 19.000 0.131 0.000 0.937 26 A HN 0.689 nan 8.150 nan 0.000 0.487 27 D N -3.704 116.859 120.400 0.272 0.000 2.808 27 D HA 0.429 5.069 4.640 0.000 0.000 0.294 27 D C -1.580 174.982 176.300 0.436 0.000 1.278 27 D CA -0.112 54.068 54.000 0.301 0.000 0.756 27 D CB 0.721 41.639 40.800 0.196 0.000 1.271 27 D HN 0.323 nan 8.370 nan 0.000 0.425 28 Y N -0.535 119.870 120.300 0.174 0.000 2.677 28 Y HA 0.716 5.266 4.550 0.000 0.000 0.334 28 Y C -1.926 174.027 175.900 0.089 0.000 1.196 28 Y CA -1.254 56.858 58.100 0.020 0.000 1.059 28 Y CB 0.947 39.349 38.460 -0.096 0.000 1.315 28 Y HN 0.406 nan 8.280 nan 0.000 0.455 29 F N -0.857 118.860 119.950 -0.388 0.000 2.745 29 F HA 0.761 5.288 4.527 0.000 0.000 0.316 29 F C -1.618 174.081 175.800 -0.167 0.000 1.155 29 F CA -1.302 56.391 58.000 -0.511 0.000 0.937 29 F CB 1.660 40.461 39.000 -0.332 0.000 1.361 29 F HN 0.575 nan 8.300 nan 0.000 0.472 30 E N 0.993 121.253 120.200 0.100 0.000 2.202 30 E HA 0.379 4.729 4.350 0.000 0.000 0.272 30 E C -0.742 175.953 176.600 0.159 0.000 0.951 30 E CA -0.912 55.510 56.400 0.037 0.000 0.813 30 E CB 2.091 31.831 29.700 0.065 0.000 1.151 30 E HN 0.764 nan 8.360 nan 0.000 0.398 31 T N -0.651 113.924 114.554 0.035 0.000 2.910 31 T HA 0.123 4.473 4.350 0.000 0.000 0.293 31 T C 0.595 175.332 174.700 0.061 0.000 1.015 31 T CA -0.792 61.364 62.100 0.093 0.000 1.094 31 T CB 1.465 70.329 68.868 -0.007 0.000 0.968 31 T HN 0.322 nan 8.240 nan 0.000 0.521 32 S N 1.522 117.259 115.700 0.062 0.000 2.571 32 S HA -0.012 4.458 4.470 0.000 0.000 0.298 32 S C 1.741 176.345 174.600 0.007 0.000 1.280 32 S CA 0.002 58.216 58.200 0.024 0.000 1.052 32 S CB -0.148 63.060 63.200 0.013 0.000 0.799 32 S HN 1.120 nan 8.310 nan 0.000 0.501 33 S N 3.563 119.265 115.700 0.005 0.000 2.469 33 S HA -0.140 4.330 4.470 0.000 0.000 0.238 33 S C 1.524 176.125 174.600 0.001 0.000 0.998 33 S CA 1.094 59.294 58.200 0.001 0.000 0.957 33 S CB -0.368 62.833 63.200 0.002 0.000 0.764 33 S HN 0.854 nan 8.310 nan 0.000 0.514 34 Q N 0.059 119.860 119.800 0.001 0.000 2.297 34 Q HA 0.069 4.409 4.340 0.000 0.000 0.204 34 Q C 0.647 176.650 176.000 0.004 0.000 0.962 34 Q CA 0.480 56.286 55.803 0.005 0.000 0.879 34 Q CB -0.311 28.432 28.738 0.007 0.000 0.947 34 Q HN 0.606 nan 8.270 nan 0.000 0.462 35 c N 0.676 119.267 118.600 -0.015 0.000 2.727 35 c HA -0.007 4.563 4.570 0.000 0.000 0.401 35 c C 2.106 176.182 174.090 -0.022 0.000 1.294 35 c CA 0.039 56.340 56.329 -0.045 0.000 2.134 35 c CB 0.668 43.108 42.510 -0.115 0.000 2.724 35 c HN 0.506 nan 8.230 nan 0.000 0.677 36 S N -0.025 115.669 115.700 -0.010 0.000 2.527 36 S HA 0.064 4.534 4.470 0.000 0.000 0.222 36 S C 0.144 174.756 174.600 0.020 0.000 0.985 36 S CA 0.477 58.696 58.200 0.032 0.000 0.921 36 S CB -0.158 63.099 63.200 0.095 0.000 0.772 36 S HN 0.801 nan 8.310 nan 0.000 0.529 37 K N 1.696 122.083 120.400 -0.022 0.000 2.422 37 K HA 0.558 4.878 4.320 0.000 0.000 0.251 37 K C -3.181 173.430 176.600 0.017 0.000 0.933 37 K CA -2.338 53.960 56.287 0.019 0.000 0.798 37 K CB 1.665 34.176 32.500 0.017 0.000 1.238 37 K HN -0.011 nan 8.250 nan 0.000 0.428 38 P HA 0.284 nan 4.420 nan 0.000 0.272 38 P C -0.576 176.751 177.300 0.045 0.000 1.230 38 P CA -0.452 62.655 63.100 0.012 0.000 0.788 38 P CB 0.858 32.545 31.700 -0.021 0.000 0.949 39 G N -1.035 107.752 108.800 -0.021 0.000 2.632 39 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 39 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 39 G C -2.066 172.740 174.900 -0.156 0.000 1.465 39 G CA -0.437 44.649 45.100 -0.023 0.000 0.824 39 G HN 0.382 nan 8.290 nan 0.000 0.509 40 V N 1.144 120.910 119.914 -0.246 0.000 2.540 40 V HA 0.555 4.676 4.120 0.000 0.000 0.302 40 V C -0.367 175.400 176.094 -0.545 0.000 1.035 40 V CA -0.584 61.456 62.300 -0.434 0.000 0.873 40 V CB 1.568 33.057 31.823 -0.556 0.000 0.992 40 V HN 0.629 nan 8.190 nan 0.000 0.428 41 I N 5.061 125.181 120.570 -0.750 0.000 2.339 41 I HA 0.473 4.643 4.170 0.000 0.000 0.290 41 I C -0.772 175.017 176.117 -0.547 0.000 0.994 41 I CA -0.115 60.807 61.300 -0.629 0.000 1.191 41 I CB 1.268 38.780 38.000 -0.814 0.000 1.343 41 I HN 0.381 nan 8.210 nan 0.000 0.458 42 F N 6.254 126.186 119.950 -0.030 0.000 2.425 42 F HA 0.535 5.062 4.527 0.000 0.000 0.331 42 F C -0.305 175.560 175.800 0.107 0.000 1.085 42 F CA -0.687 57.371 58.000 0.095 0.000 1.028 42 F CB 1.194 40.294 39.000 0.165 0.000 1.177 42 F HN 0.092 nan 8.300 nan 0.000 0.487 43 L N 1.628 123.063 121.223 0.353 0.000 2.329 43 L HA 0.544 4.884 4.340 0.000 0.000 0.279 43 L C 0.327 177.340 176.870 0.240 0.000 1.014 43 L CA -0.669 54.319 54.840 0.247 0.000 0.814 43 L CB 1.561 43.743 42.059 0.206 0.000 1.257 43 L HN 0.722 nan 8.230 nan 0.000 0.424 44 T N -1.691 112.974 114.554 0.186 0.000 2.912 44 T HA 0.379 4.729 4.350 0.000 0.000 0.280 44 T C 1.097 175.861 174.700 0.107 0.000 0.989 44 T CA -0.687 61.510 62.100 0.161 0.000 0.995 44 T CB 1.119 70.070 68.868 0.137 0.000 1.077 44 T HN 0.405 nan 8.240 nan 0.000 0.531 45 K N -0.133 120.316 120.400 0.082 0.000 2.218 45 K HA -0.020 4.300 4.320 0.000 0.000 0.205 45 K C 2.206 178.818 176.600 0.019 0.000 1.046 45 K CA 1.347 57.661 56.287 0.045 0.000 0.933 45 K CB -0.137 32.375 32.500 0.021 0.000 0.728 45 K HN 0.476 nan 8.250 nan 0.000 0.454 46 R N -0.768 119.732 120.500 0.001 0.000 2.317 46 R HA 0.151 4.491 4.340 0.000 0.000 0.208 46 R C -0.010 176.304 176.300 0.023 0.000 0.914 46 R CA 0.450 56.546 56.100 -0.006 0.000 1.060 46 R CB 0.385 30.661 30.300 -0.040 0.000 1.015 46 R HN 0.034 nan 8.270 nan 0.000 0.498 47 S N 0.351 116.082 115.700 0.051 0.000 3.091 47 S HA -0.099 4.371 4.470 0.000 0.000 0.275 47 S C -0.137 174.509 174.600 0.076 0.000 1.306 47 S CA 0.517 58.758 58.200 0.068 0.000 1.083 47 S CB -0.703 62.529 63.200 0.053 0.000 1.313 47 S HN 0.276 nan 8.310 nan 0.000 0.673 48 R N 2.083 122.628 120.500 0.076 0.000 2.590 48 R HA 0.376 4.716 4.340 0.000 0.000 0.274 48 R C 0.604 176.976 176.300 0.120 0.000 1.061 48 R CA 0.377 56.529 56.100 0.087 0.000 1.081 48 R CB 0.075 30.424 30.300 0.081 0.000 0.984 48 R HN 0.556 nan 8.270 nan 0.000 0.448 49 Q N 0.941 120.810 119.800 0.115 0.000 2.293 49 Q HA 0.497 4.837 4.340 0.000 0.000 0.261 49 Q C -0.926 175.151 176.000 0.128 0.000 0.960 49 Q CA -0.706 55.173 55.803 0.126 0.000 0.882 49 Q CB 2.263 31.067 28.738 0.110 0.000 1.275 49 Q HN 0.203 nan 8.270 nan 0.000 0.445 50 V N 2.157 122.170 119.914 0.164 0.000 2.531 50 V HA 0.257 4.377 4.120 0.000 0.000 0.301 50 V C -0.389 175.812 176.094 0.179 0.000 1.034 50 V CA -0.904 61.511 62.300 0.191 0.000 0.865 50 V CB 1.815 33.797 31.823 0.266 0.000 0.995 50 V HN 0.921 nan 8.190 nan 0.000 0.424 51 c N 4.635 123.321 118.600 0.144 0.000 2.585 51 c HA 0.755 5.325 4.570 0.000 0.000 0.406 51 c C 0.861 175.106 174.090 0.258 0.000 1.312 51 c CA -0.033 56.379 56.329 0.139 0.000 1.924 51 c CB -0.322 42.255 42.510 0.111 0.000 2.578 51 c HN 1.028 nan 8.230 nan 0.000 0.580 52 A N 2.695 125.627 122.820 0.187 0.000 2.469 52 A HA 0.647 4.967 4.320 0.000 0.000 0.299 52 A C -1.027 176.413 177.584 -0.240 0.000 1.098 52 A CA -0.376 51.729 52.037 0.114 0.000 0.737 52 A CB 0.942 20.037 19.000 0.160 0.000 1.312 52 A HN 0.739 nan 8.150 nan 0.000 0.414 53 D N 1.124 121.218 120.400 -0.509 0.000 2.295 53 D HA 0.413 5.053 4.640 0.000 0.000 0.248 53 D C -1.723 174.250 176.300 -0.545 0.000 1.154 53 D CA -1.800 51.664 54.000 -0.893 0.000 0.857 53 D CB 1.470 41.801 40.800 -0.783 0.000 1.117 53 D HN 0.081 nan 8.370 nan 0.000 0.468 54 P HA -0.107 nan 4.420 nan 0.000 0.219 54 P C 1.194 178.326 177.300 -0.281 0.000 1.150 54 P CA 0.841 63.745 63.100 -0.326 0.000 0.814 54 P CB 0.075 31.637 31.700 -0.231 0.000 0.787 55 S N -1.426 114.118 115.700 -0.259 0.000 2.547 55 S HA -0.072 4.398 4.470 0.000 0.000 0.235 55 S C 0.747 175.235 174.600 -0.186 0.000 0.980 55 S CA 0.253 58.342 58.200 -0.185 0.000 0.941 55 S CB -1.014 62.101 63.200 -0.142 0.000 0.763 55 S HN 0.152 nan 8.310 nan 0.000 0.532 56 E N 1.321 121.359 120.200 -0.270 0.000 2.259 56 E HA 0.190 4.540 4.350 0.000 0.000 0.281 56 E C 0.805 177.222 176.600 -0.306 0.000 1.037 56 E CA -0.223 56.024 56.400 -0.255 0.000 0.854 56 E CB 0.851 30.369 29.700 -0.303 0.000 1.051 56 E HN 0.448 nan 8.360 nan 0.000 0.409 57 E N 4.812 124.934 120.200 -0.130 0.000 2.086 57 E HA -0.226 4.124 4.350 0.000 0.000 0.200 57 E C 1.485 178.032 176.600 -0.089 0.000 1.012 57 E CA 1.881 58.237 56.400 -0.074 0.000 0.812 57 E CB -0.036 29.674 29.700 0.016 0.000 0.743 57 E HN 0.798 nan 8.360 nan 0.000 0.453 58 W N 0.801 122.027 121.300 -0.123 0.000 2.465 58 W HA -0.104 4.556 4.660 0.000 0.000 0.268 58 W C 1.702 178.048 176.519 -0.288 0.000 1.242 58 W CA 1.140 58.363 57.345 -0.203 0.000 1.248 58 W CB -0.921 28.342 29.460 -0.329 0.000 1.118 58 W HN 0.113 nan 8.180 nan 0.000 0.587 59 V N 2.348 121.590 119.914 -1.119 0.000 2.407 59 V HA -0.259 3.861 4.120 0.000 0.000 0.245 59 V C 2.656 178.576 176.094 -0.291 0.000 1.041 59 V CA 2.170 63.937 62.300 -0.888 0.000 1.040 59 V CB -0.515 30.737 31.823 -0.952 0.000 0.671 59 V HN 0.203 nan 8.190 nan 0.000 0.455 60 Q N 0.438 120.082 119.800 -0.259 0.000 2.061 60 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 60 Q C 2.337 178.306 176.000 -0.052 0.000 0.984 60 Q CA 1.779 57.494 55.803 -0.147 0.000 0.846 60 Q CB -0.790 27.875 28.738 -0.121 0.000 0.902 60 Q HN 0.543 nan 8.270 nan 0.000 0.421 61 K N 1.068 121.473 120.400 0.009 0.000 2.034 61 K HA -0.135 4.185 4.320 0.000 0.000 0.214 61 K C 0.962 177.666 176.600 0.174 0.000 1.051 61 K CA 1.083 57.434 56.287 0.105 0.000 0.931 61 K CB -0.611 31.999 32.500 0.184 0.000 0.715 61 K HN 0.237 nan 8.250 nan 0.000 0.446 65 D N 2.135 122.531 120.400 -0.005 0.000 2.178 65 D HA 0.149 4.789 4.640 0.000 0.000 0.202 65 D C 1.827 178.132 176.300 0.008 0.000 0.974 65 D CA 1.099 55.092 54.000 -0.011 0.000 0.841 65 D CB -0.198 40.573 40.800 -0.049 0.000 0.953 65 D HN 0.459 nan 8.370 nan 0.000 0.478 66 L N 0.649 121.892 121.223 0.032 0.000 2.044 66 L HA -0.085 4.255 4.340 0.000 0.000 0.205 66 L C 2.272 179.211 176.870 0.115 0.000 1.075 66 L CA 0.901 55.797 54.840 0.094 0.000 0.747 66 L CB -0.151 42.020 42.059 0.187 0.000 0.903 66 L HN -0.106 nan 8.230 nan 0.000 0.435 67 E N 0.339 120.612 120.200 0.123 0.000 2.267 67 E HA -0.120 4.230 4.350 0.000 0.000 0.197 67 E C 1.259 177.903 176.600 0.074 0.000 0.998 67 E CA 0.914 57.389 56.400 0.125 0.000 0.830 67 E CB -0.058 29.716 29.700 0.125 0.000 0.751 67 E HN 0.464 nan 8.360 nan 0.000 0.491 68 L N 1.188 122.441 121.223 0.051 0.000 3.029 68 L HA 0.159 4.499 4.340 0.000 0.000 0.231 68 L C 0.084 176.972 176.870 0.030 0.000 1.327 68 L CA -0.381 54.479 54.840 0.034 0.000 1.166 68 L CB -0.398 41.674 42.059 0.022 0.000 1.532 68 L HN -0.037 nan 8.230 nan 0.000 0.473 69 S N 0.000 115.723 115.700 0.039 0.000 2.498 69 S HA 0.000 4.470 4.470 0.000 0.000 0.327 69 S CA 0.000 58.220 58.200 0.033 0.000 1.107 69 S CB 0.000 63.215 63.200 0.025 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517