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 1o5j_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXILVYST FPNEEKALEI GRKLLEKRLI ACFNAFEIRS GYWWKGEIVQ DATA SEQUENCE DKEWAAIFKT TEEKEKELYE ELRKLHPYET PAIFTLKVEN VLTEYXNWLR DATA SEQUENCE ESVL 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.451 175.328 0.206 0.000 0.993 -2 H CA 0.000 56.108 56.048 0.100 0.000 1.023 -2 H CB 0.000 29.780 29.762 0.030 0.000 1.292 -1 H N 2.691 121.953 119.070 0.320 0.000 2.652 -1 H HA 0.429 4.986 4.556 0.002 0.000 0.349 -1 H C -0.223 175.358 175.328 0.423 0.000 1.099 -1 H CA 0.657 56.885 56.048 0.300 0.000 1.417 -1 H CB 0.580 30.442 29.762 0.166 0.000 1.457 -1 H HN 0.701 nan 8.280 nan 0.000 0.568 3 L N 3.458 124.814 121.223 0.221 0.000 2.372 3 L HA 0.753 5.094 4.340 0.002 0.000 0.274 3 L C -1.067 175.939 176.870 0.226 0.000 0.988 3 L CA -0.513 54.460 54.840 0.222 0.000 0.833 3 L CB 1.731 43.911 42.059 0.203 0.000 1.236 3 L HN 0.524 nan 8.230 nan 0.000 0.410 4 V N 4.914 124.971 119.914 0.238 0.000 2.513 4 V HA 0.404 4.526 4.120 0.002 0.000 0.299 4 V C -1.017 175.151 176.094 0.124 0.000 1.035 4 V CA -0.735 61.679 62.300 0.190 0.000 0.889 4 V CB 1.626 33.581 31.823 0.220 0.000 0.988 4 V HN 0.615 nan 8.190 nan 0.000 0.440 5 Y N 3.059 123.165 120.300 -0.324 0.000 2.377 5 Y HA 0.723 5.274 4.550 0.002 0.000 0.339 5 Y C 0.134 175.760 175.900 -0.456 0.000 1.011 5 Y CA 0.100 57.912 58.100 -0.481 0.000 1.093 5 Y CB 1.997 39.940 38.460 -0.863 0.000 1.201 5 Y HN 0.683 nan 8.280 nan 0.000 0.455 6 S N 2.389 117.789 115.700 -0.501 0.000 2.638 6 S HA 0.739 5.210 4.470 0.002 0.000 0.274 6 S C -1.135 173.086 174.600 -0.631 0.000 1.157 6 S CA -0.278 57.686 58.200 -0.393 0.000 0.826 6 S CB 1.326 64.407 63.200 -0.198 0.000 1.139 6 S HN 0.873 nan 8.310 nan 0.000 0.474 7 T N 0.149 114.362 114.554 -0.568 0.000 2.908 7 T HA 0.844 5.196 4.350 0.002 0.000 0.290 7 T C -1.237 172.961 174.700 -0.837 0.000 1.034 7 T CA -0.480 61.337 62.100 -0.472 0.000 1.010 7 T CB 0.990 69.811 68.868 -0.077 0.000 1.068 7 T HN 0.354 nan 8.240 nan 0.000 0.481 8 F N 0.917 120.823 119.950 -0.072 0.000 2.599 8 F HA 0.520 5.048 4.527 0.002 0.000 0.311 8 F C -1.803 173.969 175.800 -0.047 0.000 1.076 8 F CA -2.481 55.365 58.000 -0.256 0.000 0.937 8 F CB 2.198 41.039 39.000 -0.264 0.000 1.282 8 F HN 0.327 nan 8.300 nan 0.000 0.460 9 P HA -0.041 nan 4.420 nan 0.000 0.226 9 P C -0.871 176.532 177.300 0.172 0.000 1.153 9 P CA 1.250 64.479 63.100 0.214 0.000 0.777 9 P CB 0.095 31.911 31.700 0.193 0.000 0.794 10 N N -2.760 116.009 118.700 0.115 0.000 3.116 10 N HA 0.054 4.796 4.740 0.002 0.000 0.244 10 N C 0.482 175.832 175.510 -0.267 0.000 1.485 10 N CA -0.842 52.223 53.050 0.025 0.000 0.884 10 N CB 0.246 38.717 38.487 -0.028 0.000 1.415 10 N HN -0.340 nan 8.380 nan 0.000 0.524 11 E N -0.387 119.400 120.200 -0.688 0.000 2.110 11 E HA -0.209 4.142 4.350 0.002 0.000 0.193 11 E C 0.420 176.603 176.600 -0.694 0.000 0.988 11 E CA 1.580 57.206 56.400 -1.290 0.000 0.804 11 E CB 0.079 28.924 29.700 -1.425 0.000 0.745 11 E HN 0.637 nan 8.360 nan 0.000 0.458 12 E N 0.662 120.597 120.200 -0.440 0.000 2.047 12 E HA -0.197 4.154 4.350 0.002 0.000 0.191 12 E C 1.931 178.340 176.600 -0.318 0.000 0.987 12 E CA 1.288 57.498 56.400 -0.317 0.000 0.799 12 E CB -0.128 29.444 29.700 -0.213 0.000 0.752 12 E HN -0.004 nan 8.360 nan 0.000 0.449 13 K N 1.020 121.242 120.400 -0.296 0.000 2.097 13 K HA 0.004 4.325 4.320 0.002 0.000 0.205 13 K C 1.875 178.152 176.600 -0.540 0.000 1.050 13 K CA 1.348 57.448 56.287 -0.312 0.000 0.938 13 K CB -0.476 31.903 32.500 -0.203 0.000 0.718 13 K HN 0.121 nan 8.250 nan 0.000 0.442 14 A N 0.694 123.136 122.820 -0.630 0.000 1.877 14 A HA -0.086 4.236 4.320 0.002 0.000 0.216 14 A C 2.175 179.255 177.584 -0.841 0.000 1.186 14 A CA 1.648 53.069 52.037 -1.027 0.000 0.620 14 A CB -0.669 17.977 19.000 -0.589 0.000 0.822 14 A HN 0.316 nan 8.150 nan 0.000 0.443 15 L N -1.024 119.847 121.223 -0.586 0.000 2.156 15 L HA -0.119 4.222 4.340 0.002 0.000 0.208 15 L C 2.609 179.238 176.870 -0.402 0.000 1.095 15 L CA 1.451 56.011 54.840 -0.466 0.000 0.770 15 L CB -0.545 41.366 42.059 -0.247 0.000 0.914 15 L HN 0.580 nan 8.230 nan 0.000 0.439 16 E N 1.182 121.165 120.200 -0.360 0.000 2.051 16 E HA -0.225 4.127 4.350 0.002 0.000 0.192 16 E C 2.319 178.736 176.600 -0.306 0.000 0.991 16 E CA 1.325 57.563 56.400 -0.270 0.000 0.799 16 E CB 0.010 29.569 29.700 -0.235 0.000 0.748 16 E HN 0.456 nan 8.360 nan 0.000 0.449 17 I N 0.644 120.961 120.570 -0.422 0.000 2.252 17 I HA -0.165 4.007 4.170 0.002 0.000 0.245 17 I C 2.559 178.431 176.117 -0.408 0.000 1.102 17 I CA 1.024 62.085 61.300 -0.397 0.000 1.385 17 I CB -0.553 37.176 38.000 -0.452 0.000 1.064 17 I HN 0.244 nan 8.210 nan 0.000 0.414 18 G N 0.865 109.300 108.800 -0.609 0.000 2.476 18 G HA2 -0.322 3.639 3.960 0.002 0.000 0.218 18 G HA3 -0.322 3.639 3.960 0.002 0.000 0.218 18 G C 1.809 176.591 174.900 -0.196 0.000 1.164 18 G CA 0.809 45.480 45.100 -0.716 0.000 0.768 18 G HN 0.255 nan 8.290 nan 0.000 0.560 19 R N 0.734 121.152 120.500 -0.137 0.000 2.081 19 R HA -0.042 4.299 4.340 0.002 0.000 0.235 19 R C 2.494 178.778 176.300 -0.027 0.000 1.131 19 R CA 1.660 57.775 56.100 0.026 0.000 0.960 19 R CB -0.373 29.928 30.300 0.001 0.000 0.856 19 R HN 0.317 nan 8.270 nan 0.000 0.436 20 K N 0.311 120.654 120.400 -0.096 0.000 2.097 20 K HA -0.084 4.237 4.320 0.002 0.000 0.206 20 K C 2.200 178.748 176.600 -0.086 0.000 1.049 20 K CA 1.281 57.514 56.287 -0.090 0.000 0.933 20 K CB -0.097 32.333 32.500 -0.116 0.000 0.717 20 K HN 0.211 nan 8.250 nan 0.000 0.442 21 L N 0.735 121.886 121.223 -0.120 0.000 2.093 21 L HA -0.172 4.169 4.340 0.002 0.000 0.208 21 L C 2.207 179.054 176.870 -0.038 0.000 1.085 21 L CA 0.905 55.675 54.840 -0.117 0.000 0.755 21 L CB -0.368 41.553 42.059 -0.230 0.000 0.904 21 L HN 0.167 nan 8.230 nan 0.000 0.435 22 L N -0.510 120.729 121.223 0.026 0.000 2.093 22 L HA -0.192 4.149 4.340 0.002 0.000 0.208 22 L C 2.464 179.337 176.870 0.005 0.000 1.085 22 L CA 1.233 56.102 54.840 0.047 0.000 0.755 22 L CB -0.439 41.687 42.059 0.112 0.000 0.904 22 L HN 0.255 nan 8.230 nan 0.000 0.435 23 E N 0.110 120.307 120.200 -0.005 0.000 2.106 23 E HA -0.209 4.142 4.350 0.002 0.000 0.192 23 E C 1.717 178.302 176.600 -0.026 0.000 0.984 23 E CA 0.990 57.380 56.400 -0.016 0.000 0.806 23 E CB 0.082 29.769 29.700 -0.022 0.000 0.750 23 E HN 0.252 nan 8.360 nan 0.000 0.458 24 K N -0.014 120.366 120.400 -0.034 0.000 2.444 24 K HA 0.123 4.444 4.320 0.002 0.000 0.193 24 K C -0.148 176.430 176.600 -0.036 0.000 1.024 24 K CA 0.021 56.286 56.287 -0.036 0.000 1.077 24 K CB 0.451 32.925 32.500 -0.044 0.000 0.833 24 K HN -0.053 nan 8.250 nan 0.000 0.517 25 R N -0.155 120.323 120.500 -0.036 0.000 3.531 25 R HA -0.199 4.143 4.340 0.002 0.000 0.280 25 R C 0.142 176.418 176.300 -0.042 0.000 1.130 25 R CA 0.515 56.589 56.100 -0.044 0.000 0.757 25 R CB -2.636 27.635 30.300 -0.049 0.000 1.218 25 R HN 0.288 nan 8.270 nan 0.000 0.454 26 L N -0.026 121.174 121.223 -0.038 0.000 2.513 26 L HA 0.301 4.643 4.340 0.002 0.000 0.222 26 L C 1.391 178.250 176.870 -0.018 0.000 1.096 26 L CA 0.540 55.360 54.840 -0.033 0.000 0.857 26 L CB 0.181 42.209 42.059 -0.053 0.000 1.026 26 L HN 0.259 nan 8.230 nan 0.000 0.469 27 I N -5.824 114.742 120.570 -0.005 0.000 2.969 27 I HA 0.622 4.793 4.170 0.002 0.000 0.307 27 I C 0.461 176.593 176.117 0.024 0.000 1.149 27 I CA -0.784 60.546 61.300 0.050 0.000 1.008 27 I CB 2.049 40.128 38.000 0.132 0.000 1.232 27 I HN -0.241 nan 8.210 nan 0.000 0.435 28 A N 2.305 125.141 122.820 0.026 0.000 2.063 28 A HA 0.433 4.754 4.320 0.002 0.000 0.211 28 A C 0.682 178.335 177.584 0.115 0.000 1.177 28 A CA 0.525 52.511 52.037 -0.084 0.000 0.759 28 A CB -0.169 18.700 19.000 -0.218 0.000 0.857 28 A HN 0.836 nan 8.150 nan 0.000 0.468 29 C N -0.722 118.722 119.300 0.239 0.000 3.241 29 C HA 0.671 5.132 4.460 0.002 0.000 0.348 29 C C -1.916 173.271 174.990 0.328 0.000 1.180 29 C CA -1.291 57.885 59.018 0.263 0.000 1.273 29 C CB 0.626 28.579 27.740 0.356 0.000 1.620 29 C HN 0.727 nan 8.230 nan 0.000 0.510 30 F N 2.730 122.808 119.950 0.212 0.000 2.577 30 F HA 0.738 5.266 4.527 0.002 0.000 0.318 30 F C -0.576 175.276 175.800 0.087 0.000 1.065 30 F CA -0.869 57.222 58.000 0.152 0.000 0.929 30 F CB 1.075 40.184 39.000 0.183 0.000 1.237 30 F HN 0.605 nan 8.300 nan 0.000 0.468 31 N N 1.281 120.115 118.700 0.223 0.000 2.399 31 N HA 0.703 5.445 4.740 0.002 0.000 0.284 31 N C -1.527 174.176 175.510 0.322 0.000 1.025 31 N CA -0.857 52.317 53.050 0.207 0.000 0.885 31 N CB 2.123 40.700 38.487 0.149 0.000 1.339 31 N HN 0.946 nan 8.380 nan 0.000 0.487 32 A N 1.967 125.042 122.820 0.426 0.000 2.380 32 A HA 0.901 5.223 4.320 0.002 0.000 0.315 32 A C -1.252 176.646 177.584 0.522 0.000 1.101 32 A CA -0.521 51.752 52.037 0.395 0.000 0.771 32 A CB 0.627 19.889 19.000 0.438 0.000 1.287 32 A HN 0.664 nan 8.150 nan 0.000 0.436 33 F N -1.174 118.777 119.950 0.003 0.000 2.693 33 F HA 0.654 5.182 4.527 0.002 0.000 0.309 33 F C -0.632 174.496 175.800 -1.119 0.000 1.129 33 F CA -0.927 56.758 58.000 -0.525 0.000 0.948 33 F CB 1.071 39.922 39.000 -0.248 0.000 1.315 33 F HN 0.658 nan 8.300 nan 0.000 0.447 34 E N 2.372 121.703 120.200 -1.448 0.000 2.338 34 E HA 0.562 4.914 4.350 0.002 0.000 0.272 34 E C -0.906 175.402 176.600 -0.487 0.000 1.029 34 E CA -0.462 55.135 56.400 -1.338 0.000 0.872 34 E CB 0.961 30.130 29.700 -0.886 0.000 1.015 34 E HN 0.687 nan 8.360 nan 0.000 0.417 35 I N 0.265 120.618 120.570 -0.360 0.000 2.969 35 I HA 0.566 4.738 4.170 0.002 0.000 0.307 35 I C -0.778 175.310 176.117 -0.048 0.000 1.149 35 I CA -1.221 60.011 61.300 -0.113 0.000 1.008 35 I CB 2.064 40.024 38.000 -0.066 0.000 1.232 35 I HN 0.266 nan 8.210 nan 0.000 0.435 36 R N 2.299 122.800 120.500 0.002 0.000 2.532 36 R HA 0.674 5.015 4.340 0.002 0.000 0.295 36 R C -0.682 175.645 176.300 0.045 0.000 0.968 36 R CA -0.634 55.476 56.100 0.017 0.000 0.916 36 R CB 2.057 32.361 30.300 0.007 0.000 1.124 36 R HN 0.960 nan 8.270 nan 0.000 0.463 37 S N 0.040 115.774 115.700 0.057 0.000 2.634 37 S HA 0.854 5.325 4.470 0.002 0.000 0.296 37 S C -0.370 174.249 174.600 0.032 0.000 1.104 37 S CA -0.859 57.406 58.200 0.107 0.000 0.920 37 S CB 2.528 65.855 63.200 0.212 0.000 1.111 37 S HN 0.712 nan 8.310 nan 0.000 0.493 38 G N 0.654 109.489 108.800 0.058 0.000 2.719 38 G HA2 0.725 4.686 3.960 0.002 0.000 0.298 38 G HA3 0.725 4.686 3.960 0.002 0.000 0.298 38 G C -1.635 173.285 174.900 0.033 0.000 1.411 38 G CA -0.805 44.223 45.100 -0.120 0.000 0.991 38 G HN 1.335 nan 8.290 nan 0.000 0.509 39 Y N -2.054 118.218 120.300 -0.047 0.000 2.741 39 Y HA 0.653 5.204 4.550 0.002 0.000 0.339 39 Y C -1.529 174.377 175.900 0.010 0.000 1.226 39 Y CA -2.604 55.516 58.100 0.034 0.000 1.072 39 Y CB 0.712 39.242 38.460 0.117 0.000 1.331 39 Y HN 0.546 nan 8.280 nan 0.000 0.453 40 W N 2.015 123.495 121.300 0.300 0.000 2.272 40 W HA 0.392 5.053 4.660 0.002 0.000 0.318 40 W C -0.641 176.155 176.519 0.462 0.000 1.255 40 W CA 0.021 57.511 57.345 0.241 0.000 1.200 40 W CB 0.880 30.426 29.460 0.142 0.000 1.170 40 W HN 0.557 nan 8.180 nan 0.000 0.549 41 W N 5.175 126.657 121.300 0.303 0.000 2.884 41 W HA 0.193 4.854 4.660 0.002 0.000 0.336 41 W C -0.303 176.321 176.519 0.174 0.000 1.038 41 W CA -1.286 56.202 57.345 0.237 0.000 1.247 41 W CB 1.285 30.864 29.460 0.198 0.000 1.351 41 W HN 0.543 nan 8.180 nan 0.000 0.446 42 K N 3.462 123.682 120.400 -0.300 0.000 3.012 42 K HA -0.235 4.086 4.320 0.002 0.000 0.259 42 K C 0.775 177.396 176.600 0.034 0.000 0.989 42 K CA 1.262 57.436 56.287 -0.188 0.000 0.728 42 K CB -1.583 30.800 32.500 -0.195 0.000 1.260 42 K HN 1.010 nan 8.250 nan 0.000 0.480 43 G N -0.457 108.440 108.800 0.160 0.000 2.175 43 G HA2 -0.282 3.679 3.960 0.002 0.000 0.244 43 G HA3 -0.282 3.679 3.960 0.002 0.000 0.244 43 G C -0.208 174.938 174.900 0.411 0.000 0.982 43 G CA 0.492 45.742 45.100 0.250 0.000 0.641 43 G HN 0.446 nan 8.290 nan 0.000 0.527 44 E N -0.726 119.672 120.200 0.331 0.000 2.312 44 E HA 0.657 5.009 4.350 0.002 0.000 0.267 44 E C 0.006 176.488 176.600 -0.197 0.000 0.894 44 E CA -1.004 55.453 56.400 0.096 0.000 0.773 44 E CB 1.840 31.568 29.700 0.048 0.000 1.241 44 E HN 0.244 nan 8.360 nan 0.000 0.432 45 I N 2.825 123.030 120.570 -0.609 0.000 2.396 45 I HA 0.134 4.305 4.170 0.002 0.000 0.289 45 I C -0.099 175.780 176.117 -0.397 0.000 1.056 45 I CA -0.495 60.365 61.300 -0.733 0.000 1.365 45 I CB 0.406 37.900 38.000 -0.842 0.000 1.407 45 I HN 0.207 nan 8.210 nan 0.000 0.509 46 V N 4.330 123.997 119.914 -0.412 0.000 2.667 46 V HA 0.549 4.670 4.120 0.002 0.000 0.308 46 V C -0.497 175.329 176.094 -0.447 0.000 1.048 46 V CA -0.756 61.314 62.300 -0.384 0.000 0.928 46 V CB 1.820 33.414 31.823 -0.382 0.000 1.004 46 V HN 0.614 nan 8.190 nan 0.000 0.444 47 Q N 2.430 122.053 119.800 -0.297 0.000 2.274 47 Q HA 0.620 4.961 4.340 0.002 0.000 0.260 47 Q C -1.184 174.703 176.000 -0.188 0.000 0.974 47 Q CA -0.273 55.394 55.803 -0.226 0.000 0.876 47 Q CB 2.324 30.980 28.738 -0.137 0.000 1.297 47 Q HN 0.978 nan 8.270 nan 0.000 0.446 48 D N 0.614 120.939 120.400 -0.125 0.000 2.559 48 D HA 0.423 5.064 4.640 0.002 0.000 0.250 48 D C -1.362 174.951 176.300 0.021 0.000 1.135 48 D CA -0.585 53.391 54.000 -0.039 0.000 0.955 48 D CB 1.745 42.560 40.800 0.026 0.000 1.442 48 D HN 0.205 nan 8.370 nan 0.000 0.471 49 K N 1.207 121.639 120.400 0.054 0.000 2.502 49 K HA 0.465 4.787 4.320 0.002 0.000 0.254 49 K C -0.724 175.953 176.600 0.128 0.000 0.947 49 K CA -0.473 55.858 56.287 0.072 0.000 0.834 49 K CB 1.787 34.330 32.500 0.072 0.000 1.112 49 K HN 0.304 nan 8.250 nan 0.000 0.427 50 E N 1.164 121.436 120.200 0.121 0.000 2.431 50 E HA 0.415 4.766 4.350 0.002 0.000 0.268 50 E C -1.341 175.356 176.600 0.163 0.000 0.953 50 E CA -0.964 55.550 56.400 0.190 0.000 0.810 50 E CB 1.563 31.365 29.700 0.170 0.000 1.369 50 E HN 0.286 nan 8.360 nan 0.000 0.440 51 W N 0.786 122.090 121.300 0.007 0.000 2.532 51 W HA 0.593 5.255 4.660 0.002 0.000 0.321 51 W C -0.412 176.021 176.519 -0.143 0.000 1.037 51 W CA -0.233 57.069 57.345 -0.072 0.000 1.220 51 W CB 1.728 31.158 29.460 -0.049 0.000 1.361 51 W HN 0.507 nan 8.180 nan 0.000 0.468 52 A N 2.225 124.800 122.820 -0.409 0.000 2.282 52 A HA 0.967 5.288 4.320 0.002 0.000 0.319 52 A C -0.833 176.391 177.584 -0.598 0.000 1.121 52 A CA -0.509 51.124 52.037 -0.674 0.000 0.836 52 A CB 0.918 19.259 19.000 -1.098 0.000 1.146 52 A HN 0.889 nan 8.150 nan 0.000 0.494 53 A N 0.850 123.302 122.820 -0.612 0.000 2.455 53 A HA 0.624 4.946 4.320 0.002 0.000 0.300 53 A C -0.505 176.628 177.584 -0.752 0.000 1.040 53 A CA -0.428 51.274 52.037 -0.557 0.000 0.697 53 A CB 0.706 19.335 19.000 -0.619 0.000 1.265 53 A HN 1.547 nan 8.150 nan 0.000 0.407 54 I N -1.068 119.263 120.570 -0.398 0.000 2.359 54 I HA 0.832 5.004 4.170 0.002 0.000 0.294 54 I C -1.513 174.439 176.117 -0.276 0.000 0.987 54 I CA -0.519 60.639 61.300 -0.238 0.000 1.225 54 I CB 1.050 39.115 38.000 0.109 0.000 1.366 54 I HN 0.347 nan 8.210 nan 0.000 0.466 55 F N 4.530 124.575 119.950 0.158 0.000 2.444 55 F HA 0.548 5.076 4.527 0.002 0.000 0.342 55 F C 0.043 175.941 175.800 0.164 0.000 1.121 55 F CA -0.691 57.409 58.000 0.167 0.000 0.997 55 F CB 1.802 40.865 39.000 0.105 0.000 1.130 55 F HN 0.393 nan 8.300 nan 0.000 0.454 56 K N 2.104 122.719 120.400 0.357 0.000 2.235 56 K HA 0.716 5.038 4.320 0.002 0.000 0.266 56 K C -0.125 176.601 176.600 0.210 0.000 0.980 56 K CA -0.556 55.896 56.287 0.275 0.000 0.849 56 K CB 2.170 34.853 32.500 0.304 0.000 1.098 56 K HN 0.703 nan 8.250 nan 0.000 0.445 57 T N 0.115 114.765 114.554 0.161 0.000 2.653 57 T HA 0.319 4.670 4.350 0.002 0.000 0.306 57 T C -1.234 173.501 174.700 0.058 0.000 1.426 57 T CA -0.596 61.556 62.100 0.087 0.000 1.008 57 T CB 1.221 70.147 68.868 0.097 0.000 1.692 57 T HN 0.684 nan 8.240 nan 0.000 0.483 58 T N -0.376 114.195 114.554 0.028 0.000 2.943 58 T HA 0.508 4.860 4.350 0.002 0.000 0.284 58 T C 1.059 175.820 174.700 0.101 0.000 1.015 58 T CA -0.508 61.609 62.100 0.030 0.000 1.042 58 T CB 1.248 70.124 68.868 0.015 0.000 1.055 58 T HN 0.670 nan 8.240 nan 0.000 0.500 59 E N 0.550 120.833 120.200 0.138 0.000 2.171 59 E HA -0.209 4.142 4.350 0.002 0.000 0.197 59 E C 1.686 178.343 176.600 0.096 0.000 0.997 59 E CA 1.414 57.888 56.400 0.123 0.000 0.810 59 E CB -0.115 29.662 29.700 0.128 0.000 0.738 59 E HN 0.708 nan 8.360 nan 0.000 0.467 60 E N 0.641 120.903 120.200 0.104 0.000 2.204 60 E HA -0.098 4.253 4.350 0.002 0.000 0.194 60 E C 1.485 178.114 176.600 0.049 0.000 0.989 60 E CA 0.800 57.238 56.400 0.064 0.000 0.824 60 E CB 0.150 29.887 29.700 0.062 0.000 0.756 60 E HN 0.015 nan 8.360 nan 0.000 0.477 61 K N 0.283 120.719 120.400 0.060 0.000 2.404 61 K HA 0.040 4.361 4.320 0.002 0.000 0.194 61 K C 1.522 178.169 176.600 0.078 0.000 1.023 61 K CA 0.138 56.456 56.287 0.052 0.000 1.094 61 K CB 0.373 32.898 32.500 0.041 0.000 0.841 61 K HN 0.233 nan 8.250 nan 0.000 0.523 62 E N 1.666 121.923 120.200 0.095 0.000 2.085 62 E HA -0.210 4.141 4.350 0.002 0.000 0.194 62 E C 1.889 178.577 176.600 0.147 0.000 0.994 62 E CA 1.338 57.826 56.400 0.145 0.000 0.801 62 E CB 0.217 29.977 29.700 0.100 0.000 0.743 62 E HN 0.154 nan 8.360 nan 0.000 0.453 63 K N 0.489 120.922 120.400 0.055 0.000 2.002 63 K HA -0.189 4.132 4.320 0.002 0.000 0.209 63 K C 2.021 178.672 176.600 0.086 0.000 1.048 63 K CA 1.779 58.085 56.287 0.033 0.000 0.930 63 K CB 0.032 32.534 32.500 0.003 0.000 0.714 63 K HN 0.086 nan 8.250 nan 0.000 0.438 64 E N 0.471 120.708 120.200 0.062 0.000 2.085 64 E HA -0.228 4.123 4.350 0.002 0.000 0.194 64 E C 1.988 178.620 176.600 0.054 0.000 0.994 64 E CA 1.195 57.622 56.400 0.045 0.000 0.801 64 E CB -0.127 29.586 29.700 0.022 0.000 0.743 64 E HN 0.188 nan 8.360 nan 0.000 0.453 65 L N 0.131 121.399 121.223 0.076 0.000 2.017 65 L HA -0.201 4.140 4.340 0.002 0.000 0.208 65 L C 1.997 178.901 176.870 0.057 0.000 1.073 65 L CA 1.783 56.645 54.840 0.036 0.000 0.745 65 L CB -0.673 41.414 42.059 0.046 0.000 0.894 65 L HN 0.084 nan 8.230 nan 0.000 0.432 66 Y N 0.957 121.252 120.300 -0.008 0.000 2.128 66 Y HA -0.289 4.262 4.550 0.002 0.000 0.284 66 Y C 2.695 178.597 175.900 0.004 0.000 1.154 66 Y CA 2.160 60.265 58.100 0.009 0.000 1.149 66 Y CB -0.664 37.813 38.460 0.029 0.000 0.976 66 Y HN 0.537 nan 8.280 nan 0.000 0.505 67 E N -0.345 119.954 120.200 0.164 0.000 2.106 67 E HA -0.239 4.113 4.350 0.002 0.000 0.192 67 E C 1.876 178.501 176.600 0.042 0.000 0.984 67 E CA 1.469 57.922 56.400 0.090 0.000 0.806 67 E CB -0.309 29.431 29.700 0.067 0.000 0.750 67 E HN 0.427 nan 8.360 nan 0.000 0.458 68 E N 1.335 121.544 120.200 0.015 0.000 2.046 68 E HA -0.071 4.281 4.350 0.002 0.000 0.190 68 E C 2.132 178.711 176.600 -0.036 0.000 0.982 68 E CA 0.853 57.239 56.400 -0.023 0.000 0.800 68 E CB -0.231 29.438 29.700 -0.053 0.000 0.756 68 E HN 0.316 nan 8.360 nan 0.000 0.449 69 L N 0.255 121.444 121.223 -0.058 0.000 2.079 69 L HA -0.176 4.165 4.340 0.002 0.000 0.210 69 L C 2.762 179.662 176.870 0.050 0.000 1.081 69 L CA 1.026 55.847 54.840 -0.032 0.000 0.752 69 L CB -0.337 41.671 42.059 -0.085 0.000 0.896 69 L HN 0.154 nan 8.230 nan 0.000 0.433 70 R N 1.149 121.669 120.500 0.034 0.000 2.091 70 R HA -0.220 4.121 4.340 0.002 0.000 0.238 70 R C 2.236 178.574 176.300 0.063 0.000 1.136 70 R CA 2.177 58.309 56.100 0.053 0.000 0.959 70 R CB -0.270 30.066 30.300 0.060 0.000 0.856 70 R HN 0.490 nan 8.270 nan 0.000 0.437 71 K N -0.333 120.091 120.400 0.040 0.000 2.167 71 K HA -0.014 4.307 4.320 0.002 0.000 0.203 71 K C 2.001 178.616 176.600 0.026 0.000 1.052 71 K CA 1.088 57.394 56.287 0.031 0.000 0.956 71 K CB -0.191 32.318 32.500 0.014 0.000 0.735 71 K HN 0.155 nan 8.250 nan 0.000 0.451 72 L N 0.462 121.696 121.223 0.017 0.000 2.446 72 L HA 0.083 4.424 4.340 0.002 0.000 0.219 72 L C 1.009 177.876 176.870 -0.005 0.000 1.116 72 L CA -0.191 54.641 54.840 -0.013 0.000 0.844 72 L CB -0.279 41.745 42.059 -0.059 0.000 0.970 72 L HN 0.346 nan 8.230 nan 0.000 0.457 73 H N 2.436 121.495 119.070 -0.019 0.000 2.767 73 H HA 0.076 4.634 4.556 0.002 0.000 0.316 73 H C -1.400 173.903 175.328 -0.042 0.000 1.059 73 H CA -1.461 54.562 56.048 -0.042 0.000 1.461 73 H CB 1.657 31.372 29.762 -0.078 0.000 1.475 73 H HN -0.030 nan 8.280 nan 0.000 0.531 74 P HA -0.128 nan 4.420 nan 0.000 0.221 74 P C -0.058 177.404 177.300 0.271 0.000 1.150 74 P CA 0.832 63.977 63.100 0.075 0.000 0.800 74 P CB 0.241 31.928 31.700 -0.021 0.000 0.787 75 Y N 1.010 121.494 120.300 0.305 0.000 2.346 75 Y HA 0.081 4.632 4.550 0.002 0.000 0.330 75 Y C 1.993 177.929 175.900 0.061 0.000 1.178 75 Y CA -1.215 56.953 58.100 0.115 0.000 1.331 75 Y CB 0.147 38.604 38.460 -0.005 0.000 1.253 75 Y HN -0.119 nan 8.280 nan 0.000 0.529 76 E N 1.207 121.544 120.200 0.228 0.000 2.072 76 E HA -0.068 4.283 4.350 0.002 0.000 0.191 76 E C -0.025 176.636 176.600 0.102 0.000 0.985 76 E CA 1.206 57.696 56.400 0.149 0.000 0.801 76 E CB -0.018 29.771 29.700 0.149 0.000 0.750 76 E HN 0.499 nan 8.360 nan 0.000 0.452 77 T N 3.805 118.415 114.554 0.092 0.000 3.241 77 T HA 0.265 4.616 4.350 0.002 0.000 0.387 77 T C -2.399 172.291 174.700 -0.017 0.000 1.451 77 T CA -1.208 60.914 62.100 0.038 0.000 1.363 77 T CB 1.830 70.732 68.868 0.057 0.000 1.074 77 T HN 0.009 nan 8.240 nan 0.000 0.598 78 P HA 0.505 nan 4.420 nan 0.000 0.277 78 P C -0.650 176.549 177.300 -0.169 0.000 1.240 78 P CA -0.617 62.293 63.100 -0.317 0.000 0.798 78 P CB 0.795 31.807 31.700 -1.146 0.000 0.979 79 A N 3.317 126.083 122.820 -0.090 0.000 2.396 79 A HA 0.457 4.778 4.320 0.002 0.000 0.279 79 A C 0.193 177.773 177.584 -0.007 0.000 1.165 79 A CA -0.225 51.856 52.037 0.074 0.000 0.824 79 A CB -0.867 18.260 19.000 0.212 0.000 1.100 79 A HN 0.478 nan 8.150 nan 0.000 0.516 80 I N 3.755 124.352 120.570 0.045 0.000 2.512 80 I HA 0.577 4.749 4.170 0.002 0.000 0.287 80 I C -0.873 175.325 176.117 0.135 0.000 1.069 80 I CA -0.400 60.835 61.300 -0.108 0.000 1.056 80 I CB 1.494 39.301 38.000 -0.321 0.000 1.229 80 I HN 0.726 nan 8.210 nan 0.000 0.429 81 F N 2.153 122.172 119.950 0.115 0.000 2.686 81 F HA 0.722 5.251 4.527 0.002 0.000 0.311 81 F C -1.021 174.943 175.800 0.274 0.000 1.128 81 F CA -0.862 57.282 58.000 0.239 0.000 0.946 81 F CB 1.550 40.649 39.000 0.165 0.000 1.336 81 F HN 0.092 nan 8.300 nan 0.000 0.457 82 T N 3.184 118.054 114.554 0.526 0.000 2.779 82 T HA 0.624 4.975 4.350 0.002 0.000 0.280 82 T C -0.448 174.472 174.700 0.367 0.000 0.987 82 T CA -0.503 61.828 62.100 0.384 0.000 0.966 82 T CB 1.079 70.161 68.868 0.357 0.000 0.933 82 T HN 0.560 nan 8.240 nan 0.000 0.442 83 L N 2.681 124.088 121.223 0.307 0.000 2.357 83 L HA 0.522 4.863 4.340 0.002 0.000 0.273 83 L C 0.468 177.458 176.870 0.200 0.000 1.080 83 L CA -1.027 53.962 54.840 0.248 0.000 0.803 83 L CB 0.863 43.058 42.059 0.228 0.000 1.174 83 L HN 0.442 nan 8.230 nan 0.000 0.443 84 K N 1.891 122.390 120.400 0.165 0.000 2.349 84 K HA 0.322 4.643 4.320 0.002 0.000 0.288 84 K C -1.015 175.677 176.600 0.154 0.000 1.058 84 K CA -0.323 56.057 56.287 0.156 0.000 0.953 84 K CB 0.807 33.382 32.500 0.124 0.000 0.997 84 K HN 0.332 nan 8.250 nan 0.000 0.477 85 V N 5.273 125.303 119.914 0.193 0.000 2.465 85 V HA 0.126 4.247 4.120 0.002 0.000 0.279 85 V C 0.835 177.040 176.094 0.186 0.000 1.045 85 V CA -0.467 61.926 62.300 0.156 0.000 0.938 85 V CB 1.363 33.288 31.823 0.169 0.000 0.986 85 V HN 0.892 nan 8.190 nan 0.000 0.467 86 E N 2.568 122.802 120.200 0.057 0.000 2.079 86 E HA 0.150 4.502 4.350 0.002 0.000 0.191 86 E C 0.202 176.767 176.600 -0.058 0.000 0.961 86 E CA 0.772 57.220 56.400 0.080 0.000 0.823 86 E CB 0.307 30.034 29.700 0.046 0.000 0.789 86 E HN 0.686 nan 8.360 nan 0.000 0.459 87 N N -0.374 118.199 118.700 -0.212 0.000 2.571 87 N HA 0.427 5.168 4.740 0.002 0.000 0.273 87 N C -1.143 174.200 175.510 -0.278 0.000 1.340 87 N CA -0.453 52.452 53.050 -0.242 0.000 0.789 87 N CB 3.009 41.459 38.487 -0.062 0.000 1.514 87 N HN -0.229 nan 8.380 nan 0.000 0.499 88 V N 1.170 120.986 119.914 -0.163 0.000 2.891 88 V HA 0.223 4.345 4.120 0.002 0.000 0.304 88 V C -0.409 175.718 176.094 0.055 0.000 1.171 88 V CA -0.844 61.436 62.300 -0.033 0.000 0.943 88 V CB 2.441 34.276 31.823 0.020 0.000 1.037 88 V HN 0.564 nan 8.190 nan 0.000 0.427 89 L N 3.673 124.940 121.223 0.074 0.000 2.601 89 L HA 0.092 4.433 4.340 0.002 0.000 0.277 89 L C 1.662 178.619 176.870 0.145 0.000 1.219 89 L CA 1.408 56.302 54.840 0.089 0.000 0.915 89 L CB 0.814 42.912 42.059 0.064 0.000 1.160 89 L HN 0.901 nan 8.230 nan 0.000 0.494 90 T N 2.698 117.319 114.554 0.111 0.000 2.635 90 T HA -0.211 4.141 4.350 0.002 0.000 0.267 90 T C 1.389 176.168 174.700 0.132 0.000 1.040 90 T CA 2.215 64.385 62.100 0.118 0.000 1.156 90 T CB -0.168 68.755 68.868 0.091 0.000 0.863 90 T HN 0.766 nan 8.240 nan 0.000 0.430 91 E N -0.031 120.244 120.200 0.125 0.000 2.118 91 E HA -0.044 4.308 4.350 0.002 0.000 0.195 91 E C 0.875 177.591 176.600 0.193 0.000 0.992 91 E CA 0.629 57.108 56.400 0.132 0.000 0.804 91 E CB -0.363 29.397 29.700 0.099 0.000 0.741 91 E HN 0.595 nan 8.360 nan 0.000 0.458 95 W N 3.370 124.601 121.300 -0.115 0.000 2.381 95 W HA 0.199 4.860 4.660 0.002 0.000 0.301 95 W C 1.675 178.073 176.519 -0.201 0.000 1.205 95 W CA 1.265 58.529 57.345 -0.134 0.000 1.285 95 W CB -0.345 29.044 29.460 -0.120 0.000 1.133 95 W HN 0.009 nan 8.180 nan 0.000 0.521 96 L N 0.519 121.617 121.223 -0.209 0.000 1.990 96 L HA -0.280 4.061 4.340 0.002 0.000 0.213 96 L C 2.815 179.480 176.870 -0.342 0.000 1.072 96 L CA 2.121 56.737 54.840 -0.373 0.000 0.755 96 L CB -0.997 40.890 42.059 -0.287 0.000 0.889 96 L HN -0.001 nan 8.230 nan 0.000 0.432 97 R N 0.270 120.633 120.500 -0.229 0.000 2.073 97 R HA -0.195 4.146 4.340 0.002 0.000 0.234 97 R C 2.175 178.377 176.300 -0.163 0.000 1.134 97 R CA 1.778 57.789 56.100 -0.148 0.000 0.952 97 R CB -0.112 30.167 30.300 -0.036 0.000 0.850 97 R HN 0.396 nan 8.270 nan 0.000 0.433 98 E N -0.305 119.776 120.200 -0.199 0.000 2.118 98 E HA -0.146 4.206 4.350 0.002 0.000 0.195 98 E C 1.890 178.314 176.600 -0.293 0.000 0.992 98 E CA 1.594 57.870 56.400 -0.206 0.000 0.804 98 E CB 0.022 29.611 29.700 -0.185 0.000 0.741 98 E HN 0.271 nan 8.360 nan 0.000 0.458 99 S N 0.270 115.675 115.700 -0.492 0.000 2.481 99 S HA -0.083 4.388 4.470 0.002 0.000 0.231 99 S C 1.928 176.348 174.600 -0.300 0.000 0.996 99 S CA 1.080 58.965 58.200 -0.524 0.000 0.942 99 S CB 0.232 62.878 63.200 -0.922 0.000 0.768 99 S HN 0.309 nan 8.310 nan 0.000 0.520 100 V N -1.533 118.246 119.914 -0.226 0.000 3.528 100 V HA 0.426 4.547 4.120 0.002 0.000 0.294 100 V C 0.646 176.686 176.094 -0.090 0.000 1.404 100 V CA -0.518 61.703 62.300 -0.132 0.000 1.065 100 V CB -0.646 31.117 31.823 -0.099 0.000 0.904 100 V HN 0.259 nan 8.190 nan 0.000 0.435 101 L N 0.000 121.165 121.223 -0.096 0.000 2.949 101 L HA 0.000 4.341 4.340 0.002 0.000 0.249 101 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 101 L CB 0.000 42.021 42.059 -0.063 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502