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 2o85_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVKVTDADF DSKVESGVQL VDFWATWCGT CKMIAPVLEE LAADYEGKAD DATA SEQUENCE ILKLDVDENP STAAKYEVMS IPTLIVFKDG QPVDKVVGFQ PKENLAEVLD DATA SEQUENCE KHL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.044 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 3 I N 2.048 122.582 120.570 -0.060 0.000 2.304 3 I HA 0.478 4.648 4.170 -0.001 0.000 0.291 3 I C -0.123 175.953 176.117 -0.069 0.000 1.018 3 I CA -0.622 60.632 61.300 -0.075 0.000 1.260 3 I CB 1.642 39.576 38.000 -0.109 0.000 1.390 3 I HN 0.251 nan 8.210 nan 0.000 0.475 4 V N 6.744 126.621 119.914 -0.062 0.000 2.509 4 V HA 0.527 4.646 4.120 -0.001 0.000 0.284 4 V C 0.549 176.616 176.094 -0.045 0.000 1.047 4 V CA -0.346 61.924 62.300 -0.051 0.000 0.952 4 V CB 1.233 33.025 31.823 -0.052 0.000 0.988 4 V HN 0.845 nan 8.190 nan 0.000 0.469 5 K N 4.562 124.952 120.400 -0.017 0.000 2.202 5 K HA 0.716 5.036 4.320 -0.001 0.000 0.264 5 K C -0.569 176.036 176.600 0.008 0.000 1.010 5 K CA 0.308 56.606 56.287 0.019 0.000 0.940 5 K CB 1.494 34.027 32.500 0.056 0.000 0.983 5 K HN 1.332 nan 8.250 nan 0.000 0.475 6 V N 1.114 121.046 119.914 0.029 0.000 3.007 6 V HA 0.818 4.938 4.120 -0.001 0.000 0.311 6 V C -0.245 175.897 176.094 0.080 0.000 1.120 6 V CA 0.500 62.822 62.300 0.036 0.000 0.980 6 V CB 2.449 34.275 31.823 0.005 0.000 1.033 6 V HN 1.432 nan 8.190 nan 0.000 0.429 7 T N 0.460 115.072 114.554 0.097 0.000 2.831 7 T HA 0.450 4.799 4.350 -0.001 0.000 0.287 7 T C 0.343 175.108 174.700 0.109 0.000 1.070 7 T CA -0.360 61.788 62.100 0.080 0.000 1.010 7 T CB 1.576 70.473 68.868 0.049 0.000 1.264 7 T HN 0.523 nan 8.240 nan 0.000 0.532 8 D N 0.395 120.829 120.400 0.057 0.000 2.182 8 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 8 D C 2.215 178.562 176.300 0.079 0.000 0.986 8 D CA 1.626 55.655 54.000 0.048 0.000 0.847 8 D CB -0.503 40.306 40.800 0.016 0.000 0.942 8 D HN 0.715 nan 8.370 nan 0.000 0.467 9 A N 1.378 124.237 122.820 0.065 0.000 1.930 9 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 9 A C 1.510 179.133 177.584 0.066 0.000 1.175 9 A CA 1.745 53.816 52.037 0.056 0.000 0.627 9 A CB -0.028 18.994 19.000 0.037 0.000 0.815 9 A HN 0.254 nan 8.150 nan 0.000 0.443 10 D N -2.647 117.799 120.400 0.077 0.000 2.479 10 D HA 0.059 4.698 4.640 -0.001 0.000 0.218 10 D C 1.079 177.413 176.300 0.056 0.000 1.177 10 D CA -0.424 53.606 54.000 0.050 0.000 0.830 10 D CB -0.660 40.150 40.800 0.016 0.000 1.014 10 D HN 0.255 nan 8.370 nan 0.000 0.503 11 F N 2.544 122.471 119.950 -0.037 0.000 2.065 11 F HA -0.207 4.318 4.527 -0.003 0.000 0.298 11 F C 1.584 177.338 175.800 -0.077 0.000 1.112 11 F CA 1.890 59.849 58.000 -0.067 0.000 1.212 11 F CB 0.026 39.008 39.000 -0.030 0.000 0.975 11 F HN -0.165 nan 8.300 nan 0.000 0.476 12 D N -0.882 119.603 120.400 0.142 0.000 2.218 12 D HA -0.165 4.475 4.640 -0.001 0.000 0.204 12 D C 2.403 178.668 176.300 -0.057 0.000 0.976 12 D CA 1.329 55.356 54.000 0.045 0.000 0.853 12 D CB -0.410 40.459 40.800 0.115 0.000 0.939 12 D HN 0.324 nan 8.370 nan 0.000 0.481 13 S N 0.276 115.945 115.700 -0.053 0.000 2.371 13 S HA -0.093 4.376 4.470 -0.001 0.000 0.224 13 S C 1.723 176.252 174.600 -0.120 0.000 1.029 13 S CA 0.900 59.062 58.200 -0.063 0.000 0.978 13 S CB 0.170 63.349 63.200 -0.036 0.000 0.833 13 S HN 0.104 nan 8.310 nan 0.000 0.466 14 K N 0.080 120.366 120.400 -0.191 0.000 2.314 14 K HA 0.187 4.506 4.320 -0.001 0.000 0.198 14 K C -0.216 176.183 176.600 -0.335 0.000 1.045 14 K CA 0.326 56.472 56.287 -0.236 0.000 0.988 14 K CB 0.473 32.831 32.500 -0.237 0.000 0.783 14 K HN 0.182 nan 8.250 nan 0.000 0.484 15 V N 1.640 121.262 119.914 -0.487 0.000 2.239 15 V HA 0.252 4.371 4.120 -0.001 0.000 0.267 15 V C 0.402 176.319 176.094 -0.295 0.000 1.056 15 V CA 0.256 62.225 62.300 -0.551 0.000 0.830 15 V CB 0.707 31.845 31.823 -1.143 0.000 1.090 15 V HN 0.355 nan 8.190 nan 0.000 0.459 16 E N 2.260 122.363 120.200 -0.163 0.000 2.640 16 E HA 0.291 4.641 4.350 -0.001 0.000 0.197 16 E C 0.628 177.209 176.600 -0.031 0.000 0.925 16 E CA 0.665 57.024 56.400 -0.069 0.000 1.604 16 E CB 0.805 30.471 29.700 -0.056 0.000 1.769 16 E HN 0.759 nan 8.360 nan 0.000 0.965 17 S N -1.018 114.656 115.700 -0.043 0.000 2.547 17 S HA 0.743 5.212 4.470 -0.001 0.000 0.281 17 S C 0.816 175.405 174.600 -0.018 0.000 1.118 17 S CA 0.053 58.242 58.200 -0.019 0.000 0.947 17 S CB 1.548 64.738 63.200 -0.017 0.000 1.053 17 S HN 1.939 nan 8.310 nan 0.000 0.482 18 G N 0.777 109.578 108.800 0.002 0.000 2.615 18 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.218 18 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.218 18 G C -1.010 173.900 174.900 0.017 0.000 1.339 18 G CA -0.414 44.691 45.100 0.009 0.000 0.884 18 G HN 1.670 nan 8.290 nan 0.000 0.559 19 V N 1.206 121.133 119.914 0.021 0.000 2.398 19 V HA 0.681 4.801 4.120 -0.001 0.000 0.286 19 V C 0.078 176.177 176.094 0.009 0.000 1.026 19 V CA -0.219 62.098 62.300 0.028 0.000 0.868 19 V CB 1.411 33.260 31.823 0.044 0.000 0.982 19 V HN 0.797 nan 8.190 nan 0.000 0.443 20 Q N 3.147 122.959 119.800 0.020 0.000 2.394 20 Q HA 0.693 5.032 4.340 -0.001 0.000 0.273 20 Q C -1.234 174.792 176.000 0.044 0.000 1.089 20 Q CA -0.516 55.280 55.803 -0.013 0.000 0.812 20 Q CB 2.665 31.339 28.738 -0.106 0.000 1.353 20 Q HN 0.634 nan 8.270 nan 0.000 0.438 21 L N 2.038 123.262 121.223 0.001 0.000 2.305 21 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 21 L C -1.555 175.329 176.870 0.022 0.000 1.013 21 L CA -0.598 54.257 54.840 0.025 0.000 0.819 21 L CB 1.524 43.560 42.059 -0.040 0.000 1.227 21 L HN 0.498 nan 8.230 nan 0.000 0.417 22 V N 4.200 124.179 119.914 0.108 0.000 2.370 22 V HA 0.338 4.457 4.120 -0.001 0.000 0.283 22 V C -0.602 175.514 176.094 0.036 0.000 1.023 22 V CA -0.630 61.681 62.300 0.019 0.000 0.857 22 V CB 1.485 33.325 31.823 0.029 0.000 0.985 22 V HN 0.748 nan 8.190 nan 0.000 0.443 23 D N 4.167 124.543 120.400 -0.040 0.000 2.359 23 D HA 0.362 5.001 4.640 -0.001 0.000 0.230 23 D C -0.790 175.556 176.300 0.077 0.000 1.118 23 D CA -0.201 53.833 54.000 0.057 0.000 0.844 23 D CB 0.516 41.313 40.800 -0.005 0.000 1.059 23 D HN 0.270 nan 8.370 nan 0.000 0.493 24 F N 5.600 125.659 119.950 0.182 0.000 2.375 24 F HA 0.357 4.886 4.527 0.004 0.000 0.362 24 F C 0.193 176.103 175.800 0.183 0.000 1.129 24 F CA -0.671 57.430 58.000 0.167 0.000 1.154 24 F CB 0.325 39.382 39.000 0.094 0.000 1.205 24 F HN 0.327 nan 8.300 nan 0.000 0.513 25 W N 2.212 123.522 121.300 0.017 0.000 3.205 25 W HA 0.926 5.584 4.660 -0.004 0.000 0.336 25 W C -1.756 174.636 176.519 -0.212 0.000 1.171 25 W CA -2.000 55.285 57.345 -0.101 0.000 1.035 25 W CB 1.284 30.681 29.460 -0.105 0.000 1.500 25 W HN 0.594 nan 8.180 nan 0.000 0.602 26 A N 0.344 122.800 122.820 -0.607 0.000 2.605 26 A HA 0.471 4.790 4.320 -0.001 0.000 0.294 26 A C 0.495 177.652 177.584 -0.712 0.000 1.062 26 A CA 0.135 51.531 52.037 -1.069 0.000 0.682 26 A CB 0.807 18.942 19.000 -1.442 0.000 1.278 26 A HN 0.895 nan 8.150 nan 0.000 0.410 27 T N -1.438 112.773 114.554 -0.572 0.000 2.881 27 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 27 T C 1.288 175.966 174.700 -0.037 0.000 1.068 27 T CA 1.978 64.019 62.100 -0.098 0.000 1.131 27 T CB -0.474 68.397 68.868 0.005 0.000 0.871 27 T HN 1.032 nan 8.240 nan 0.000 0.479 28 W N 0.397 121.721 121.300 0.040 0.000 3.180 28 W HA 0.432 5.094 4.660 0.002 0.000 0.254 28 W C 0.441 176.999 176.519 0.066 0.000 1.318 28 W CA -1.304 56.068 57.345 0.045 0.000 1.608 28 W CB -1.201 28.269 29.460 0.016 0.000 1.124 28 W HN 0.226 nan 8.180 nan 0.000 0.694 29 C N 3.871 123.056 119.300 -0.192 0.000 2.289 29 C HA 0.539 4.999 4.460 -0.001 0.000 0.340 29 C C 2.144 177.165 174.990 0.051 0.000 1.152 29 C CA 0.510 59.473 59.018 -0.091 0.000 1.650 29 C CB -0.437 27.095 27.740 -0.347 0.000 2.203 29 C HN 0.483 nan 8.230 nan 0.000 0.511 30 G N 3.934 112.800 108.800 0.110 0.000 2.421 30 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.216 30 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.216 30 G C 1.518 176.464 174.900 0.077 0.000 1.171 30 G CA 1.579 46.732 45.100 0.088 0.000 0.775 30 G HN 0.685 nan 8.290 nan 0.000 0.543 31 T N 0.324 114.932 114.554 0.091 0.000 2.881 31 T HA -0.152 4.198 4.350 -0.001 0.000 0.270 31 T C 2.409 177.190 174.700 0.136 0.000 1.068 31 T CA 1.207 63.375 62.100 0.113 0.000 1.131 31 T CB -0.404 68.544 68.868 0.134 0.000 0.871 31 T HN 0.370 nan 8.240 nan 0.000 0.479 32 C N 1.610 120.971 119.300 0.102 0.000 2.440 32 C HA 0.055 4.514 4.460 -0.001 0.000 0.278 32 C C 3.266 178.293 174.990 0.062 0.000 1.295 32 C CA 0.970 60.047 59.018 0.099 0.000 1.738 32 C CB -1.140 26.677 27.740 0.129 0.000 1.987 32 C HN 0.713 nan 8.230 nan 0.000 0.492 33 K N -0.180 120.256 120.400 0.060 0.000 2.217 33 K HA -0.017 4.303 4.320 -0.001 0.000 0.202 33 K C 1.590 178.214 176.600 0.038 0.000 1.051 33 K CA 1.614 57.916 56.287 0.025 0.000 0.952 33 K CB -0.592 31.931 32.500 0.038 0.000 0.736 33 K HN 0.436 nan 8.250 nan 0.000 0.453 34 M N 0.778 120.427 119.600 0.081 0.000 2.319 34 M HA 0.168 4.647 4.480 -0.001 0.000 0.265 34 M C 1.966 178.419 176.300 0.254 0.000 1.068 34 M CA 0.943 56.314 55.300 0.118 0.000 1.118 34 M CB -0.063 32.578 32.600 0.068 0.000 1.395 34 M HN 0.548 nan 8.290 nan 0.000 0.435 35 I N -3.811 116.892 120.570 0.221 0.000 3.603 35 I HA 0.260 4.430 4.170 -0.001 0.000 0.297 35 I C 1.975 178.098 176.117 0.011 0.000 1.269 35 I CA 0.590 61.971 61.300 0.135 0.000 1.361 35 I CB -0.804 37.211 38.000 0.025 0.000 1.063 35 I HN 0.060 nan 8.210 nan 0.000 0.448 36 A N 3.470 126.277 122.820 -0.023 0.000 1.884 36 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 36 A C 0.554 178.094 177.584 -0.072 0.000 1.197 36 A CA 2.306 54.282 52.037 -0.101 0.000 0.637 36 A CB -2.198 16.711 19.000 -0.151 0.000 0.827 36 A HN 0.468 nan 8.150 nan 0.000 0.450 37 P HA -0.085 nan 4.420 nan 0.000 0.218 37 P C 1.490 178.783 177.300 -0.011 0.000 1.149 37 P CA 1.525 64.614 63.100 -0.018 0.000 0.817 37 P CB -0.226 31.479 31.700 0.007 0.000 0.785 38 V N 0.200 120.114 119.914 -0.001 0.000 2.515 38 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 38 V C 2.755 178.822 176.094 -0.045 0.000 1.058 38 V CA 1.401 63.690 62.300 -0.018 0.000 1.064 38 V CB -1.067 30.727 31.823 -0.048 0.000 0.675 38 V HN 0.033 nan 8.190 nan 0.000 0.461 39 L N -0.504 120.681 121.223 -0.063 0.000 2.179 39 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 39 L C 2.511 179.346 176.870 -0.057 0.000 1.096 39 L CA 1.167 55.963 54.840 -0.074 0.000 0.779 39 L CB -0.541 41.459 42.059 -0.097 0.000 0.922 39 L HN 0.359 nan 8.230 nan 0.000 0.443 40 E N 0.405 120.571 120.200 -0.055 0.000 2.110 40 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 40 E C 2.332 178.922 176.600 -0.018 0.000 0.988 40 E CA 1.361 57.734 56.400 -0.044 0.000 0.804 40 E CB -0.045 29.626 29.700 -0.049 0.000 0.745 40 E HN 0.638 nan 8.360 nan 0.000 0.458 41 E N 1.433 121.627 120.200 -0.009 0.000 2.028 41 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 41 E C 1.910 178.531 176.600 0.036 0.000 0.984 41 E CA 1.000 57.406 56.400 0.010 0.000 0.800 41 E CB -0.916 28.791 29.700 0.012 0.000 0.758 41 E HN 0.128 nan 8.360 nan 0.000 0.448 42 L N 0.766 122.007 121.223 0.030 0.000 2.043 42 L HA -0.064 4.276 4.340 -0.001 0.000 0.212 42 L C 2.797 179.736 176.870 0.114 0.000 1.075 42 L CA 2.510 57.390 54.840 0.067 0.000 0.752 42 L CB -0.778 41.264 42.059 -0.028 0.000 0.891 42 L HN 0.372 nan 8.230 nan 0.000 0.432 43 A N -0.686 122.159 122.820 0.041 0.000 1.908 43 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 43 A C 2.449 180.078 177.584 0.076 0.000 1.181 43 A CA 2.115 54.178 52.037 0.043 0.000 0.627 43 A CB -1.189 17.808 19.000 -0.005 0.000 0.818 43 A HN 0.607 nan 8.150 nan 0.000 0.445 44 A N -0.039 122.814 122.820 0.055 0.000 1.898 44 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 44 A C 1.686 179.296 177.584 0.043 0.000 1.181 44 A CA 1.845 53.903 52.037 0.036 0.000 0.620 44 A CB -0.691 18.319 19.000 0.016 0.000 0.819 44 A HN 0.441 nan 8.150 nan 0.000 0.442 45 D N -1.813 118.637 120.400 0.084 0.000 2.265 45 D HA -0.118 4.522 4.640 -0.001 0.000 0.208 45 D C 0.189 176.408 176.300 -0.135 0.000 0.977 45 D CA 1.214 55.227 54.000 0.022 0.000 0.871 45 D CB -0.188 40.698 40.800 0.144 0.000 0.925 45 D HN 0.625 nan 8.370 nan 0.000 0.485 46 Y N -0.539 119.751 120.300 -0.017 0.000 2.716 46 Y HA 0.323 4.871 4.550 -0.003 0.000 0.260 46 Y C 0.755 176.646 175.900 -0.016 0.000 1.141 46 Y CA -0.444 57.648 58.100 -0.014 0.000 1.168 46 Y CB -0.450 38.003 38.460 -0.012 0.000 1.189 46 Y HN -0.189 nan 8.280 nan 0.000 0.549 47 E N 0.476 120.713 120.200 0.061 0.000 2.417 47 E HA 0.408 4.758 4.350 -0.001 0.000 0.261 47 E C 1.437 178.047 176.600 0.018 0.000 1.000 47 E CA 0.500 56.919 56.400 0.033 0.000 0.919 47 E CB -0.335 29.369 29.700 0.007 0.000 0.955 47 E HN 0.835 nan 8.360 nan 0.000 0.455 48 G N 0.597 109.411 108.800 0.024 0.000 2.199 48 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.254 48 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.254 48 G C 1.295 176.213 174.900 0.030 0.000 0.982 48 G CA 1.285 46.394 45.100 0.014 0.000 0.632 48 G HN 1.557 nan 8.290 nan 0.000 0.529 49 K N -1.019 119.421 120.400 0.067 0.000 2.286 49 K HA 0.884 5.204 4.320 -0.001 0.000 0.203 49 K C 1.124 177.799 176.600 0.125 0.000 1.078 49 K CA 2.186 58.537 56.287 0.107 0.000 0.957 49 K CB 0.209 32.805 32.500 0.161 0.000 1.018 49 K HN 2.167 nan 8.250 nan 0.000 0.484 50 A N 0.959 123.863 122.820 0.140 0.000 2.587 50 A HA 0.629 4.948 4.320 -0.001 0.000 0.293 50 A C -2.065 175.538 177.584 0.031 0.000 1.087 50 A CA -0.533 51.545 52.037 0.069 0.000 0.692 50 A CB 1.390 20.411 19.000 0.036 0.000 1.291 50 A HN 0.210 nan 8.150 nan 0.000 0.407 51 D N 0.712 121.105 120.400 -0.011 0.000 2.192 51 D HA 0.592 5.231 4.640 -0.001 0.000 0.246 51 D C -0.672 175.595 176.300 -0.054 0.000 1.042 51 D CA 0.204 54.183 54.000 -0.035 0.000 0.847 51 D CB 1.521 42.285 40.800 -0.061 0.000 1.186 51 D HN 0.411 nan 8.370 nan 0.000 0.461 52 I N 2.366 122.902 120.570 -0.058 0.000 2.362 52 I HA 0.325 4.494 4.170 -0.001 0.000 0.289 52 I C -0.393 175.674 176.117 -0.083 0.000 0.994 52 I CA -0.643 60.614 61.300 -0.071 0.000 1.158 52 I CB 1.035 38.992 38.000 -0.070 0.000 1.315 52 I HN 0.063 nan 8.210 nan 0.000 0.451 53 L N 6.021 127.187 121.223 -0.094 0.000 2.333 53 L HA 0.618 4.957 4.340 -0.001 0.000 0.269 53 L C -0.440 176.374 176.870 -0.094 0.000 1.010 53 L CA -0.988 53.790 54.840 -0.103 0.000 0.818 53 L CB 2.012 43.984 42.059 -0.145 0.000 1.306 53 L HN 0.463 nan 8.230 nan 0.000 0.430 54 K N 2.210 122.573 120.400 -0.062 0.000 2.324 54 K HA 0.671 4.990 4.320 -0.001 0.000 0.253 54 K C -1.483 175.186 176.600 0.114 0.000 0.932 54 K CA -0.638 55.653 56.287 0.007 0.000 0.799 54 K CB 2.887 35.343 32.500 -0.073 0.000 1.154 54 K HN 0.408 nan 8.250 nan 0.000 0.425 55 L N 2.804 124.109 121.223 0.137 0.000 2.406 55 L HA 0.274 4.613 4.340 -0.001 0.000 0.270 55 L C -1.010 175.829 176.870 -0.051 0.000 0.982 55 L CA -0.622 54.226 54.840 0.013 0.000 0.843 55 L CB 1.388 43.304 42.059 -0.238 0.000 1.225 55 L HN 0.582 nan 8.230 nan 0.000 0.412 56 D N 3.720 124.013 120.400 -0.179 0.000 2.358 56 D HA 0.007 4.647 4.640 -0.001 0.000 0.258 56 D C 1.275 177.383 176.300 -0.320 0.000 1.223 56 D CA 0.078 53.688 54.000 -0.651 0.000 0.886 56 D CB 1.754 42.207 40.800 -0.579 0.000 1.120 56 D HN 0.499 nan 8.370 nan 0.000 0.482 57 V N 1.716 121.470 119.914 -0.266 0.000 2.759 57 V HA -0.127 3.993 4.120 -0.001 0.000 0.256 57 V C 1.311 177.392 176.094 -0.022 0.000 1.080 57 V CA 1.184 63.458 62.300 -0.043 0.000 1.101 57 V CB -0.154 31.709 31.823 0.067 0.000 0.698 57 V HN 0.337 nan 8.190 nan 0.000 0.477 58 D N 0.706 121.066 120.400 -0.067 0.000 2.149 58 D HA -0.074 4.565 4.640 -0.001 0.000 0.201 58 D C 2.222 178.511 176.300 -0.018 0.000 0.972 58 D CA 1.557 55.564 54.000 0.012 0.000 0.835 58 D CB -0.001 40.831 40.800 0.053 0.000 0.966 58 D HN 0.620 nan 8.370 nan 0.000 0.476 59 E N 0.400 120.562 120.200 -0.063 0.000 2.442 59 E HA 0.060 4.409 4.350 -0.001 0.000 0.195 59 E C 0.417 177.003 176.600 -0.023 0.000 1.030 59 E CA 0.078 56.454 56.400 -0.039 0.000 0.869 59 E CB -0.004 29.666 29.700 -0.050 0.000 0.857 59 E HN 0.328 nan 8.360 nan 0.000 0.505 60 N N 0.615 119.300 118.700 -0.024 0.000 2.723 60 N HA 0.126 4.866 4.740 -0.001 0.000 0.290 60 N C -2.252 173.265 175.510 0.012 0.000 1.882 60 N CA -0.965 52.081 53.050 -0.006 0.000 0.851 60 N CB 1.596 40.077 38.487 -0.010 0.000 1.234 60 N HN 0.233 nan 8.380 nan 0.000 0.491 61 P HA -0.158 nan 4.420 nan 0.000 0.218 61 P C 1.413 178.721 177.300 0.013 0.000 1.149 61 P CA 1.275 64.388 63.100 0.021 0.000 0.817 61 P CB 0.364 32.072 31.700 0.014 0.000 0.785 62 S N -0.778 114.920 115.700 -0.002 0.000 2.383 62 S HA -0.101 4.368 4.470 -0.001 0.000 0.227 62 S C 2.066 176.646 174.600 -0.033 0.000 1.026 62 S CA 1.761 59.949 58.200 -0.020 0.000 0.981 62 S CB -1.946 61.241 63.200 -0.022 0.000 0.818 62 S HN 0.110 nan 8.310 nan 0.000 0.472 63 T N 2.510 117.043 114.554 -0.034 0.000 2.821 63 T HA 0.169 4.518 4.350 -0.001 0.000 0.267 63 T C 2.195 176.971 174.700 0.126 0.000 1.046 63 T CA 1.192 63.257 62.100 -0.058 0.000 1.139 63 T CB -0.683 68.031 68.868 -0.257 0.000 0.871 63 T HN 0.610 nan 8.240 nan 0.000 0.454 64 A N 1.403 124.312 122.820 0.148 0.000 1.898 64 A HA 0.193 4.513 4.320 -0.001 0.000 0.216 64 A C 2.610 180.204 177.584 0.016 0.000 1.181 64 A CA 1.725 53.845 52.037 0.138 0.000 0.620 64 A CB -0.997 18.085 19.000 0.136 0.000 0.819 64 A HN 0.495 nan 8.150 nan 0.000 0.442 65 A N -0.225 122.593 122.820 -0.003 0.000 1.898 65 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 65 A C 2.118 179.649 177.584 -0.088 0.000 1.181 65 A CA 1.864 53.877 52.037 -0.040 0.000 0.620 65 A CB -0.451 18.527 19.000 -0.035 0.000 0.819 65 A HN 0.543 nan 8.150 nan 0.000 0.442 66 K N -1.418 118.901 120.400 -0.134 0.000 2.103 66 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 66 K C 0.616 176.946 176.600 -0.451 0.000 1.048 66 K CA 1.685 57.787 56.287 -0.308 0.000 0.930 66 K CB -0.265 31.982 32.500 -0.421 0.000 0.716 66 K HN 0.586 nan 8.250 nan 0.000 0.444 67 Y N 1.317 121.588 120.300 -0.050 0.000 2.625 67 Y HA 0.150 4.699 4.550 -0.001 0.000 0.285 67 Y C -0.295 175.524 175.900 -0.136 0.000 1.168 67 Y CA -0.328 57.731 58.100 -0.068 0.000 1.250 67 Y CB 0.509 38.950 38.460 -0.032 0.000 1.130 67 Y HN 0.083 nan 8.280 nan 0.000 0.526 68 E N -1.125 119.046 120.200 -0.049 0.000 2.440 68 E HA -0.188 4.162 4.350 -0.001 0.000 0.246 68 E C -0.621 175.926 176.600 -0.087 0.000 1.165 68 E CA 0.426 56.791 56.400 -0.058 0.000 0.726 68 E CB -1.846 27.828 29.700 -0.043 0.000 1.271 68 E HN 0.142 nan 8.360 nan 0.000 0.397 69 V N 1.934 121.763 119.914 -0.143 0.000 2.381 69 V HA 0.002 4.121 4.120 -0.001 0.000 0.257 69 V C 1.600 177.648 176.094 -0.077 0.000 1.057 69 V CA 0.238 62.419 62.300 -0.198 0.000 1.013 69 V CB 0.598 32.169 31.823 -0.421 0.000 1.069 69 V HN 0.207 nan 8.190 nan 0.000 0.484 70 M N 2.551 122.126 119.600 -0.042 0.000 2.552 70 M HA 0.274 4.753 4.480 -0.001 0.000 0.264 70 M C 1.102 177.426 176.300 0.040 0.000 1.159 70 M CA 0.625 55.926 55.300 0.002 0.000 1.176 70 M CB -0.554 32.045 32.600 -0.002 0.000 1.327 70 M HN 0.637 nan 8.290 nan 0.000 0.481 71 S N 1.585 117.308 115.700 0.038 0.000 2.536 71 S HA 0.845 5.314 4.470 -0.001 0.000 0.298 71 S C -0.174 174.476 174.600 0.083 0.000 1.083 71 S CA -0.904 57.344 58.200 0.081 0.000 0.995 71 S CB 1.686 64.926 63.200 0.068 0.000 1.058 71 S HN 0.313 nan 8.310 nan 0.000 0.488 72 I N -0.725 119.919 120.570 0.123 0.000 2.892 72 I HA 0.792 4.962 4.170 -0.001 0.000 0.306 72 I C -2.752 173.427 176.117 0.103 0.000 1.078 72 I CA -2.578 58.784 61.300 0.103 0.000 1.032 72 I CB 2.185 40.228 38.000 0.073 0.000 1.229 72 I HN 0.346 nan 8.210 nan 0.000 0.435 73 P HA 0.232 nan 4.420 nan 0.000 0.272 73 P C -0.739 176.629 177.300 0.114 0.000 1.223 73 P CA 0.107 63.280 63.100 0.122 0.000 0.784 73 P CB 1.135 32.905 31.700 0.117 0.000 0.923 74 T N 2.237 116.885 114.554 0.157 0.000 2.921 74 T HA 0.483 4.833 4.350 -0.001 0.000 0.297 74 T C -0.367 174.472 174.700 0.232 0.000 1.013 74 T CA -0.445 61.727 62.100 0.119 0.000 0.990 74 T CB 0.745 69.614 68.868 0.002 0.000 1.023 74 T HN 0.217 nan 8.240 nan 0.000 0.447 75 L N 4.034 125.348 121.223 0.152 0.000 2.333 75 L HA 0.667 5.006 4.340 -0.001 0.000 0.280 75 L C -0.683 176.270 176.870 0.138 0.000 1.004 75 L CA -0.886 54.056 54.840 0.171 0.000 0.820 75 L CB 1.624 43.724 42.059 0.067 0.000 1.247 75 L HN 0.494 nan 8.230 nan 0.000 0.416 76 I N 3.338 124.041 120.570 0.221 0.000 2.436 76 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 76 I C -0.415 175.733 176.117 0.052 0.000 1.010 76 I CA -0.885 60.463 61.300 0.080 0.000 1.098 76 I CB 2.455 40.507 38.000 0.087 0.000 1.266 76 I HN 0.207 nan 8.210 nan 0.000 0.434 77 V N 6.642 126.490 119.914 -0.110 0.000 2.461 77 V HA 0.318 4.437 4.120 -0.001 0.000 0.275 77 V C -0.352 175.591 176.094 -0.253 0.000 1.047 77 V CA -0.138 62.099 62.300 -0.104 0.000 0.955 77 V CB 0.813 32.539 31.823 -0.160 0.000 0.988 77 V HN 0.351 nan 8.190 nan 0.000 0.471 78 F N 3.564 123.439 119.950 -0.124 0.000 2.492 78 F HA 0.653 5.181 4.527 0.001 0.000 0.327 78 F C 0.222 175.954 175.800 -0.113 0.000 1.079 78 F CA -0.757 57.174 58.000 -0.115 0.000 0.967 78 F CB 1.855 40.791 39.000 -0.107 0.000 1.169 78 F HN 0.283 nan 8.300 nan 0.000 0.472 79 K N 2.182 122.630 120.400 0.079 0.000 2.637 79 K HA 0.221 4.541 4.320 -0.001 0.000 0.248 79 K C -1.334 175.305 176.600 0.065 0.000 0.971 79 K CA -0.458 55.852 56.287 0.039 0.000 0.858 79 K CB 0.821 33.312 32.500 -0.016 0.000 1.170 79 K HN 0.675 nan 8.250 nan 0.000 0.443 80 D N 3.581 124.015 120.400 0.057 0.000 2.689 80 D HA -0.187 4.452 4.640 -0.001 0.000 0.237 80 D C 0.643 176.991 176.300 0.079 0.000 1.148 80 D CA 1.826 55.855 54.000 0.049 0.000 0.656 80 D CB -1.025 39.800 40.800 0.041 0.000 1.050 80 D HN 1.126 nan 8.370 nan 0.000 0.426 81 G N -0.668 108.196 108.800 0.107 0.000 2.184 81 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.264 81 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.264 81 G C 0.141 175.239 174.900 0.330 0.000 0.975 81 G CA 0.498 45.697 45.100 0.166 0.000 0.642 81 G HN 0.426 nan 8.290 nan 0.000 0.536 82 Q N 0.408 120.375 119.800 0.277 0.000 2.333 82 Q HA 0.424 4.763 4.340 -0.001 0.000 0.267 82 Q C -2.623 173.367 176.000 -0.017 0.000 1.012 82 Q CA -1.954 53.967 55.803 0.198 0.000 0.824 82 Q CB 2.852 31.646 28.738 0.093 0.000 1.290 82 Q HN 0.301 nan 8.270 nan 0.000 0.449 83 P HA 0.016 nan 4.420 nan 0.000 0.276 83 P C 0.497 177.587 177.300 -0.350 0.000 1.243 83 P CA 0.070 62.744 63.100 -0.709 0.000 0.768 83 P CB 0.866 32.181 31.700 -0.641 0.000 0.856 84 V N -0.756 118.927 119.914 -0.385 0.000 3.604 84 V HA 0.446 4.565 4.120 -0.001 0.000 0.277 84 V C 0.194 176.132 176.094 -0.259 0.000 1.399 84 V CA 0.437 62.558 62.300 -0.299 0.000 1.034 84 V CB 0.272 31.859 31.823 -0.394 0.000 0.824 84 V HN 0.338 nan 8.190 nan 0.000 0.439 85 D N 0.126 120.366 120.400 -0.266 0.000 2.653 85 D HA 0.475 5.115 4.640 -0.001 0.000 0.258 85 D C -1.689 174.546 176.300 -0.108 0.000 1.252 85 D CA -0.369 53.567 54.000 -0.107 0.000 0.777 85 D CB 3.086 43.906 40.800 0.034 0.000 1.339 85 D HN 0.291 nan 8.370 nan 0.000 0.422 86 K N 1.073 121.445 120.400 -0.048 0.000 2.525 86 K HA 0.596 4.915 4.320 -0.001 0.000 0.254 86 K C -1.994 174.598 176.600 -0.013 0.000 0.934 86 K CA -0.646 55.617 56.287 -0.039 0.000 0.802 86 K CB 1.894 34.362 32.500 -0.053 0.000 1.295 86 K HN 0.143 nan 8.250 nan 0.000 0.433 87 V N 3.534 123.446 119.914 -0.002 0.000 2.588 87 V HA 0.495 4.614 4.120 -0.001 0.000 0.304 87 V C -0.697 175.403 176.094 0.010 0.000 1.042 87 V CA -0.841 61.458 62.300 -0.001 0.000 0.877 87 V CB 1.879 33.694 31.823 -0.012 0.000 0.996 87 V HN 0.566 nan 8.190 nan 0.000 0.425 88 V N 3.060 122.981 119.914 0.013 0.000 2.815 88 V HA 0.986 5.106 4.120 -0.001 0.000 0.314 88 V C 0.707 176.824 176.094 0.040 0.000 1.064 88 V CA 0.411 62.728 62.300 0.028 0.000 0.952 88 V CB 1.367 33.205 31.823 0.025 0.000 1.020 88 V HN 1.399 nan 8.190 nan 0.000 0.439 89 G N 2.230 111.069 108.800 0.064 0.000 2.750 89 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.228 89 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.228 89 G C -0.658 174.305 174.900 0.106 0.000 1.367 89 G CA 0.109 45.268 45.100 0.099 0.000 0.871 89 G HN 1.104 nan 8.290 nan 0.000 0.560 90 F N 1.362 121.328 119.950 0.028 0.000 2.459 90 F HA 0.604 5.129 4.527 -0.003 0.000 0.346 90 F C 0.498 176.308 175.800 0.017 0.000 1.128 90 F CA 0.194 58.207 58.000 0.021 0.000 1.268 90 F CB 0.887 39.898 39.000 0.019 0.000 1.161 90 F HN 0.524 nan 8.300 nan 0.000 0.583 91 Q N 6.702 125.910 119.800 -0.987 0.000 2.295 91 Q HA 0.306 4.645 4.340 -0.001 0.000 0.268 91 Q C -2.658 172.881 176.000 -0.769 0.000 1.010 91 Q CA -1.822 53.629 55.803 -0.587 0.000 0.856 91 Q CB 2.042 30.606 28.738 -0.290 0.000 1.349 91 Q HN 0.434 nan 8.270 nan 0.000 0.412 92 P HA 0.010 nan 4.420 nan 0.000 0.274 92 P C 0.678 177.891 177.300 -0.146 0.000 1.237 92 P CA -0.209 62.785 63.100 -0.178 0.000 0.793 92 P CB 1.309 33.017 31.700 0.013 0.000 0.977 93 K N 1.789 122.140 120.400 -0.081 0.000 2.059 93 K HA -0.232 4.087 4.320 -0.001 0.000 0.212 93 K C 1.880 178.461 176.600 -0.031 0.000 1.050 93 K CA 2.461 58.716 56.287 -0.052 0.000 0.927 93 K CB -1.236 31.260 32.500 -0.007 0.000 0.714 93 K HN 0.588 nan 8.250 nan 0.000 0.447 94 E N 0.873 121.066 120.200 -0.012 0.000 2.048 94 E HA -0.176 4.174 4.350 -0.001 0.000 0.202 94 E C 2.172 178.763 176.600 -0.014 0.000 1.021 94 E CA 2.024 58.424 56.400 0.001 0.000 0.825 94 E CB -0.455 29.249 29.700 0.007 0.000 0.756 94 E HN 0.480 nan 8.360 nan 0.000 0.454 95 N N 0.163 118.843 118.700 -0.034 0.000 2.205 95 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 95 N C 1.828 177.305 175.510 -0.055 0.000 1.015 95 N CA 0.939 53.965 53.050 -0.041 0.000 0.862 95 N CB -0.119 38.337 38.487 -0.052 0.000 0.986 95 N HN 0.189 nan 8.380 nan 0.000 0.429 96 L N 0.567 121.743 121.223 -0.079 0.000 2.072 96 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 96 L C 2.522 179.329 176.870 -0.106 0.000 1.079 96 L CA 0.755 55.536 54.840 -0.097 0.000 0.752 96 L CB -0.501 41.483 42.059 -0.125 0.000 0.906 96 L HN 0.072 nan 8.230 nan 0.000 0.436 97 A N 0.043 122.821 122.820 -0.069 0.000 1.933 97 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 97 A C 2.287 179.877 177.584 0.009 0.000 1.175 97 A CA 1.986 54.010 52.037 -0.022 0.000 0.628 97 A CB -0.627 18.451 19.000 0.131 0.000 0.814 97 A HN 0.348 nan 8.150 nan 0.000 0.444 98 E N -0.494 119.705 120.200 -0.001 0.000 2.051 98 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 98 E C 2.029 178.612 176.600 -0.028 0.000 0.991 98 E CA 1.565 57.962 56.400 -0.005 0.000 0.799 98 E CB -0.774 28.919 29.700 -0.012 0.000 0.748 98 E HN 0.464 nan 8.360 nan 0.000 0.449 99 V N 0.925 120.818 119.914 -0.035 0.000 2.490 99 V HA -0.175 3.944 4.120 -0.001 0.000 0.250 99 V C 2.660 178.759 176.094 0.009 0.000 1.061 99 V CA 1.919 64.207 62.300 -0.019 0.000 1.064 99 V CB -0.579 31.246 31.823 0.003 0.000 0.670 99 V HN 0.405 nan 8.190 nan 0.000 0.461 100 L N -0.328 120.871 121.223 -0.040 0.000 2.044 100 L HA -0.112 4.228 4.340 -0.001 0.000 0.205 100 L C 2.326 179.216 176.870 0.033 0.000 1.075 100 L CA 1.429 56.245 54.840 -0.039 0.000 0.747 100 L CB -0.712 41.164 42.059 -0.306 0.000 0.903 100 L HN 0.328 nan 8.230 nan 0.000 0.435 101 D N -0.477 119.953 120.400 0.051 0.000 2.309 101 D HA -0.166 4.473 4.640 -0.001 0.000 0.212 101 D C 2.127 178.414 176.300 -0.022 0.000 0.968 101 D CA 0.800 54.843 54.000 0.071 0.000 0.882 101 D CB -0.049 40.800 40.800 0.081 0.000 0.918 101 D HN 0.053 nan 8.370 nan 0.000 0.503 102 K N 0.300 120.628 120.400 -0.121 0.000 2.439 102 K HA -0.074 4.245 4.320 -0.001 0.000 0.197 102 K C 1.191 177.523 176.600 -0.445 0.000 1.041 102 K CA 0.701 56.813 56.287 -0.292 0.000 0.970 102 K CB -0.330 31.928 32.500 -0.404 0.000 0.773 102 K HN 0.428 nan 8.250 nan 0.000 0.479 103 H N -1.294 117.781 119.070 0.008 0.000 3.058 103 H HA 0.384 4.939 4.556 -0.001 0.000 0.266 103 H C 0.460 175.801 175.328 0.021 0.000 1.135 103 H CA -0.183 55.869 56.048 0.008 0.000 1.174 103 H CB 0.274 30.034 29.762 -0.003 0.000 1.581 103 H HN 0.195 nan 8.280 nan 0.000 0.553 104 L N 0.000 121.287 121.223 0.107 0.000 2.949 104 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 104 L CA 0.000 54.896 54.840 0.094 0.000 0.813 104 L CB 0.000 42.127 42.059 0.114 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502