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 1zkz_1_A DATA FIRST_RESID 4 DATA SEQUENCE AGSHcQKTSL RVNFEDIGWD SWIIAPKEYE AYEcKGGcFF PLADDVTPTK DATA SEQUENCE HAIVQTLVHL KFPTKVGKAC cVPTKLSPIS VLYKDDMGVP TLKYHYEGMS DATA SEQUENCE VAEcGcR 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 0.000 177.733 177.584 0.248 0.000 1.274 4 A CA 0.000 52.184 52.037 0.246 0.000 0.836 4 A CB 0.000 19.197 19.000 0.329 0.000 0.831 5 G N -0.189 108.695 108.800 0.139 0.000 3.371 5 G HA2 0.371 4.327 3.960 -0.007 0.000 0.248 5 G HA3 0.371 4.327 3.960 -0.007 0.000 0.248 5 G C 0.603 175.545 174.900 0.069 0.000 1.161 5 G CA 1.051 46.213 45.100 0.103 0.000 0.796 5 G HN 1.260 nan 8.290 nan 0.000 0.539 6 S N 0.169 115.885 115.700 0.027 0.000 2.624 6 S HA 0.293 4.759 4.470 -0.007 0.000 0.246 6 S C 0.146 174.704 174.600 -0.070 0.000 1.072 6 S CA -0.707 57.492 58.200 -0.003 0.000 1.045 6 S CB -0.341 62.871 63.200 0.019 0.000 0.851 6 S HN 0.418 nan 8.310 nan 0.000 0.480 7 H N 0.009 119.081 119.070 0.003 0.000 2.500 7 H HA 0.214 4.768 4.556 -0.004 0.000 0.351 7 H C 0.457 175.756 175.328 -0.050 0.000 1.281 7 H CA -0.569 55.423 56.048 -0.092 0.000 1.368 7 H CB 0.782 30.408 29.762 -0.227 0.000 1.616 7 H HN 0.297 nan 8.280 nan 0.000 0.591 8 c N 2.528 121.179 118.600 0.085 0.000 2.519 8 c HA 0.114 4.680 4.570 -0.007 0.000 0.402 8 c C 0.298 174.397 174.090 0.016 0.000 1.475 8 c CA 0.407 56.755 56.329 0.032 0.000 1.504 8 c CB -2.151 40.362 42.510 0.005 0.000 2.454 8 c HN 0.775 nan 8.230 nan 0.000 0.615 9 Q N 4.422 124.230 119.800 0.013 0.000 2.578 9 Q HA 0.364 4.700 4.340 -0.007 0.000 0.284 9 Q C -1.567 174.435 176.000 0.003 0.000 0.960 9 Q CA -0.958 54.846 55.803 0.002 0.000 0.809 9 Q CB 0.852 29.596 28.738 0.009 0.000 1.462 9 Q HN 0.645 nan 8.270 nan 0.000 0.392 10 K N 1.963 122.354 120.400 -0.015 0.000 2.383 10 K HA 0.208 4.524 4.320 -0.007 0.000 0.286 10 K C -0.594 176.028 176.600 0.036 0.000 1.051 10 K CA 0.700 56.979 56.287 -0.012 0.000 0.974 10 K CB 0.655 33.085 32.500 -0.117 0.000 0.968 10 K HN 0.796 nan 8.250 nan 0.000 0.475 11 T N -0.915 113.698 114.554 0.097 0.000 2.907 11 T HA 0.234 4.580 4.350 -0.007 0.000 0.290 11 T C -0.029 174.789 174.700 0.198 0.000 1.066 11 T CA -0.848 61.321 62.100 0.115 0.000 1.012 11 T CB 1.621 70.519 68.868 0.050 0.000 1.184 11 T HN 0.293 nan 8.240 nan 0.000 0.522 12 S N 0.143 115.907 115.700 0.107 0.000 2.549 12 S HA 0.509 4.975 4.470 -0.007 0.000 0.279 12 S C -0.735 173.788 174.600 -0.128 0.000 1.321 12 S CA -0.692 57.489 58.200 -0.031 0.000 1.054 12 S CB -0.381 62.785 63.200 -0.057 0.000 0.899 12 S HN 0.748 nan 8.310 nan 0.000 0.497 13 L N 5.692 126.741 121.223 -0.290 0.000 2.504 13 L HA 0.508 4.844 4.340 -0.007 0.000 0.265 13 L C -0.504 176.118 176.870 -0.413 0.000 0.975 13 L CA -0.197 54.475 54.840 -0.278 0.000 0.864 13 L CB 1.485 43.415 42.059 -0.214 0.000 1.212 13 L HN 0.733 nan 8.230 nan 0.000 0.416 14 R N 3.655 123.951 120.500 -0.341 0.000 2.234 14 R HA 0.680 5.016 4.340 -0.007 0.000 0.324 14 R C -1.334 174.746 176.300 -0.366 0.000 1.054 14 R CA -0.380 55.496 56.100 -0.374 0.000 0.912 14 R CB 0.989 31.135 30.300 -0.258 0.000 1.030 14 R HN 0.527 nan 8.270 nan 0.000 0.455 15 V N 5.698 125.311 119.914 -0.501 0.000 2.347 15 V HA 0.163 4.279 4.120 -0.007 0.000 0.280 15 V C -0.001 175.820 176.094 -0.456 0.000 1.021 15 V CA -0.899 61.124 62.300 -0.462 0.000 0.847 15 V CB 1.290 32.794 31.823 -0.531 0.000 0.990 15 V HN 0.743 nan 8.190 nan 0.000 0.444 16 N N 3.692 122.204 118.700 -0.314 0.000 2.422 16 N HA 0.194 4.930 4.740 -0.007 0.000 0.264 16 N C 0.545 175.941 175.510 -0.191 0.000 1.063 16 N CA -0.213 52.701 53.050 -0.227 0.000 0.959 16 N CB 1.005 39.425 38.487 -0.111 0.000 1.087 16 N HN 0.461 nan 8.380 nan 0.000 0.483 17 F N 2.114 122.088 119.950 0.041 0.000 2.365 17 F HA -0.055 4.468 4.527 -0.007 0.000 0.300 17 F C 2.330 178.170 175.800 0.067 0.000 1.090 17 F CA 0.635 58.673 58.000 0.063 0.000 1.408 17 F CB -0.055 38.990 39.000 0.074 0.000 1.060 17 F HN 0.646 nan 8.300 nan 0.000 0.534 18 E N 0.511 120.822 120.200 0.184 0.000 2.028 18 E HA -0.190 4.156 4.350 -0.007 0.000 0.190 18 E C 1.752 178.404 176.600 0.086 0.000 0.984 18 E CA 1.433 57.910 56.400 0.129 0.000 0.800 18 E CB -0.082 29.669 29.700 0.085 0.000 0.758 18 E HN 0.134 nan 8.360 nan 0.000 0.448 19 D N 0.681 121.101 120.400 0.034 0.000 2.200 19 D HA -0.235 4.401 4.640 -0.007 0.000 0.192 19 D C 1.874 178.175 176.300 0.001 0.000 1.008 19 D CA 1.966 55.966 54.000 -0.001 0.000 0.872 19 D CB -0.338 40.434 40.800 -0.047 0.000 0.923 19 D HN 0.560 nan 8.370 nan 0.000 0.447 20 I N -4.617 115.951 120.570 -0.003 0.000 3.875 20 I HA 0.372 4.538 4.170 -0.007 0.000 0.329 20 I C 1.224 177.390 176.117 0.082 0.000 1.295 20 I CA 0.386 61.658 61.300 -0.045 0.000 1.129 20 I CB 0.170 38.025 38.000 -0.242 0.000 1.008 20 I HN 0.020 nan 8.210 nan 0.000 0.413 21 G N 0.718 109.629 108.800 0.186 0.000 2.153 21 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.252 21 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.252 21 G C 0.111 175.324 174.900 0.522 0.000 0.994 21 G CA 0.467 45.744 45.100 0.295 0.000 0.698 21 G HN 0.574 nan 8.290 nan 0.000 0.521 22 W N 0.918 122.336 121.300 0.196 0.000 3.114 22 W HA 0.240 4.895 4.660 -0.007 0.000 0.279 22 W C 1.865 178.329 176.519 -0.091 0.000 1.277 22 W CA 0.385 57.828 57.345 0.163 0.000 1.630 22 W CB 0.009 29.599 29.460 0.216 0.000 1.087 22 W HN 0.491 nan 8.180 nan 0.000 0.637 23 D N -0.526 119.996 120.400 0.204 0.000 2.350 23 D HA -0.134 4.502 4.640 -0.007 0.000 0.216 23 D C 1.593 177.917 176.300 0.040 0.000 0.968 23 D CA 1.348 55.385 54.000 0.062 0.000 0.894 23 D CB -0.911 39.957 40.800 0.113 0.000 0.909 23 D HN 0.148 nan 8.370 nan 0.000 0.520 24 S N -0.082 115.691 115.700 0.122 0.000 2.423 24 S HA -0.110 4.356 4.470 -0.007 0.000 0.231 24 S C 1.699 176.399 174.600 0.166 0.000 1.014 24 S CA 0.742 59.024 58.200 0.138 0.000 0.965 24 S CB -0.980 62.324 63.200 0.172 0.000 0.785 24 S HN 0.714 nan 8.310 nan 0.000 0.495 25 W N 0.306 121.570 121.300 -0.059 0.000 2.555 25 W HA 0.528 5.184 4.660 -0.007 0.000 0.324 25 W C -0.755 175.683 176.519 -0.135 0.000 0.973 25 W CA -0.689 56.593 57.345 -0.105 0.000 1.481 25 W CB 0.152 29.503 29.460 -0.181 0.000 1.064 25 W HN 0.047 nan 8.180 nan 0.000 0.543 26 I N 2.387 122.498 120.570 -0.766 0.000 2.354 26 I HA 0.161 4.327 4.170 -0.007 0.000 0.286 26 I C 1.294 177.190 176.117 -0.368 0.000 1.007 26 I CA -0.611 60.204 61.300 -0.808 0.000 1.167 26 I CB 1.763 38.975 38.000 -1.313 0.000 1.320 26 I HN -0.247 nan 8.210 nan 0.000 0.458 27 I N 5.080 125.506 120.570 -0.240 0.000 2.286 27 I HA 0.012 4.178 4.170 -0.007 0.000 0.245 27 I C 1.076 177.132 176.117 -0.102 0.000 1.104 27 I CA 0.790 62.015 61.300 -0.125 0.000 1.397 27 I CB -0.039 37.905 38.000 -0.093 0.000 1.072 27 I HN 0.631 nan 8.210 nan 0.000 0.417 28 A N 0.110 122.845 122.820 -0.140 0.000 2.589 28 A HA 0.628 4.944 4.320 -0.007 0.000 0.296 28 A C -2.680 174.857 177.584 -0.077 0.000 1.062 28 A CA -1.084 50.915 52.037 -0.063 0.000 0.686 28 A CB 0.843 19.821 19.000 -0.035 0.000 1.282 28 A HN -0.180 nan 8.150 nan 0.000 0.404 29 P HA 0.321 nan 4.420 nan 0.000 0.279 29 P C 0.173 177.613 177.300 0.234 0.000 1.282 29 P CA -0.177 62.998 63.100 0.126 0.000 0.788 29 P CB 0.902 32.695 31.700 0.155 0.000 1.139 30 K N -0.749 119.754 120.400 0.172 0.000 2.103 30 K HA -0.030 4.286 4.320 -0.007 0.000 0.204 30 K C 0.767 177.462 176.600 0.158 0.000 1.052 30 K CA 1.397 57.790 56.287 0.176 0.000 0.945 30 K CB 0.109 32.657 32.500 0.080 0.000 0.722 30 K HN 0.497 nan 8.250 nan 0.000 0.443 31 E N -1.224 119.026 120.200 0.083 0.000 2.340 31 E HA 0.265 4.611 4.350 -0.007 0.000 0.273 31 E C -1.701 174.927 176.600 0.046 0.000 0.891 31 E CA -0.916 55.444 56.400 -0.067 0.000 0.757 31 E CB 1.684 31.338 29.700 -0.078 0.000 1.231 31 E HN 0.024 nan 8.360 nan 0.000 0.439 32 Y N -0.096 120.043 120.300 -0.270 0.000 2.609 32 Y HA 0.613 5.159 4.550 -0.007 0.000 0.342 32 Y C -0.873 174.904 175.900 -0.204 0.000 1.058 32 Y CA -1.547 56.467 58.100 -0.143 0.000 1.055 32 Y CB 1.045 39.499 38.460 -0.011 0.000 1.292 32 Y HN 0.340 nan 8.280 nan 0.000 0.476 33 E N 2.181 122.148 120.200 -0.388 0.000 1.932 33 E HA 0.551 4.897 4.350 -0.007 0.000 0.275 33 E C -0.651 175.440 176.600 -0.848 0.000 1.159 33 E CA -0.050 55.967 56.400 -0.639 0.000 0.905 33 E CB -0.106 29.300 29.700 -0.491 0.000 1.059 33 E HN 0.902 nan 8.360 nan 0.000 0.400 34 A N 4.097 126.259 122.820 -1.095 0.000 2.271 34 A HA 0.517 4.833 4.320 -0.007 0.000 0.288 34 A C -0.839 176.488 177.584 -0.429 0.000 1.094 34 A CA -0.360 51.282 52.037 -0.657 0.000 0.828 34 A CB 0.329 18.984 19.000 -0.576 0.000 1.091 34 A HN 0.666 nan 8.150 nan 0.000 0.493 35 Y N -0.721 119.521 120.300 -0.097 0.000 2.679 35 Y HA 0.590 5.139 4.550 -0.003 0.000 0.331 35 Y C 0.644 176.497 175.900 -0.079 0.000 1.183 35 Y CA -0.306 57.742 58.100 -0.087 0.000 1.290 35 Y CB 1.019 39.452 38.460 -0.045 0.000 1.489 35 Y HN 0.749 nan 8.280 nan 0.000 0.583 36 E N -0.648 119.627 120.200 0.125 0.000 2.343 36 E HA 0.482 4.828 4.350 -0.007 0.000 0.270 36 E C -1.863 174.776 176.600 0.066 0.000 0.895 36 E CA -0.731 55.700 56.400 0.052 0.000 0.767 36 E CB 1.563 31.266 29.700 0.004 0.000 1.248 36 E HN 0.583 nan 8.360 nan 0.000 0.440 37 c N 3.408 122.030 118.600 0.036 0.000 2.223 37 c HA 0.451 5.017 4.570 -0.007 0.000 0.324 37 c C -0.171 173.929 174.090 0.017 0.000 1.196 37 c CA -0.592 55.752 56.329 0.024 0.000 1.628 37 c CB -0.662 41.858 42.510 0.015 0.000 2.229 37 c HN 0.480 nan 8.230 nan 0.000 0.486 38 K N 1.966 122.377 120.400 0.018 0.000 2.203 38 K HA 0.791 5.107 4.320 -0.007 0.000 0.251 38 K C 0.360 176.973 176.600 0.022 0.000 0.944 38 K CA 0.019 56.316 56.287 0.016 0.000 0.829 38 K CB 2.021 34.529 32.500 0.013 0.000 1.125 38 K HN 0.984 nan 8.250 nan 0.000 0.430 39 G N 0.334 109.149 108.800 0.026 0.000 2.298 39 G HA2 0.220 4.176 3.960 -0.007 0.000 0.309 39 G HA3 0.220 4.176 3.960 -0.007 0.000 0.309 39 G C -1.003 173.935 174.900 0.063 0.000 1.279 39 G CA -0.606 44.520 45.100 0.043 0.000 1.042 39 G HN 0.824 nan 8.290 nan 0.000 0.480 40 G N -1.949 106.922 108.800 0.118 0.000 2.658 40 G HA2 0.610 4.566 3.960 -0.007 0.000 0.292 40 G HA3 0.610 4.566 3.960 -0.007 0.000 0.292 40 G C -0.952 174.052 174.900 0.173 0.000 1.320 40 G CA 0.112 45.324 45.100 0.188 0.000 0.933 40 G HN 1.433 nan 8.290 nan 0.000 0.476 41 c N 1.331 120.022 118.600 0.152 0.000 2.301 41 c HA 0.725 5.291 4.570 -0.007 0.000 0.313 41 c C -0.659 173.467 174.090 0.059 0.000 1.121 41 c CA -0.950 55.382 56.329 0.004 0.000 1.507 41 c CB -2.287 40.187 42.510 -0.061 0.000 1.975 41 c HN 0.557 nan 8.230 nan 0.000 0.425 42 F N -0.825 119.089 119.950 -0.059 0.000 2.643 42 F HA 0.812 5.338 4.527 -0.002 0.000 0.314 42 F C -0.827 174.910 175.800 -0.104 0.000 1.096 42 F CA -1.713 56.216 58.000 -0.119 0.000 0.953 42 F CB 0.626 39.633 39.000 0.012 0.000 1.345 42 F HN 0.235 nan 8.300 nan 0.000 0.468 43 F N 1.986 122.089 119.950 0.255 0.000 2.418 43 F HA 0.443 4.965 4.527 -0.010 0.000 0.341 43 F C -1.699 174.225 175.800 0.205 0.000 1.120 43 F CA -1.665 56.407 58.000 0.120 0.000 1.232 43 F CB 0.473 39.529 39.000 0.094 0.000 1.175 43 F HN 0.272 nan 8.300 nan 0.000 0.569 44 P HA 0.193 nan 4.420 nan 0.000 0.280 44 P C -0.788 176.442 177.300 -0.117 0.000 1.244 44 P CA -0.263 62.938 63.100 0.169 0.000 0.784 44 P CB 0.965 32.713 31.700 0.081 0.000 0.913 45 L N 1.908 123.085 121.223 -0.077 0.000 2.456 45 L HA 0.222 4.558 4.340 -0.007 0.000 0.272 45 L C 1.254 177.825 176.870 -0.498 0.000 1.189 45 L CA -0.530 54.096 54.840 -0.356 0.000 0.846 45 L CB 0.111 42.070 42.059 -0.166 0.000 1.111 45 L HN 0.478 nan 8.230 nan 0.000 0.475 46 A N 1.979 124.335 122.820 -0.774 0.000 2.531 46 A HA -0.066 4.250 4.320 -0.007 0.000 0.236 46 A C 1.124 178.566 177.584 -0.237 0.000 1.062 46 A CA -0.061 51.686 52.037 -0.484 0.000 0.760 46 A CB 0.125 18.915 19.000 -0.351 0.000 0.995 46 A HN 0.931 nan 8.150 nan 0.000 0.501 47 D N 0.363 120.670 120.400 -0.155 0.000 2.178 47 D HA -0.110 4.526 4.640 -0.007 0.000 0.202 47 D C -0.085 176.171 176.300 -0.074 0.000 0.974 47 D CA 1.184 55.127 54.000 -0.096 0.000 0.841 47 D CB 0.135 40.894 40.800 -0.069 0.000 0.953 47 D HN 0.582 nan 8.370 nan 0.000 0.478 48 D N 0.389 120.745 120.400 -0.073 0.000 2.587 48 D HA 0.073 4.709 4.640 -0.007 0.000 0.233 48 D C 0.859 177.126 176.300 -0.054 0.000 1.213 48 D CA -0.060 53.908 54.000 -0.054 0.000 0.827 48 D CB 1.443 42.215 40.800 -0.046 0.000 1.006 48 D HN 0.095 nan 8.370 nan 0.000 0.490 49 V N -0.382 119.494 119.914 -0.064 0.000 3.528 49 V HA 0.020 4.136 4.120 -0.007 0.000 0.294 49 V C 1.208 177.276 176.094 -0.043 0.000 1.404 49 V CA 0.498 62.762 62.300 -0.060 0.000 1.065 49 V CB 0.464 32.234 31.823 -0.089 0.000 0.904 49 V HN 0.239 nan 8.190 nan 0.000 0.435 50 T N -1.751 112.783 114.554 -0.034 0.000 6.037 50 T HA -0.114 4.232 4.350 -0.007 0.000 0.275 50 T C -1.485 173.210 174.700 -0.008 0.000 2.190 50 T CA 0.500 62.589 62.100 -0.020 0.000 3.731 50 T CB -2.029 66.829 68.868 -0.016 0.000 0.750 50 T HN 0.503 nan 8.240 nan 0.000 0.784 51 P HA 0.233 nan 4.420 nan 0.000 0.268 51 P C 0.386 177.699 177.300 0.022 0.000 1.189 51 P CA 0.716 63.817 63.100 0.001 0.000 0.771 51 P CB 0.158 31.855 31.700 -0.005 0.000 0.822 52 T N -1.167 113.408 114.554 0.035 0.000 2.828 52 T HA 0.177 4.523 4.350 -0.007 0.000 0.290 52 T C 1.254 175.997 174.700 0.071 0.000 1.019 52 T CA -0.586 61.545 62.100 0.053 0.000 1.031 52 T CB 1.027 69.934 68.868 0.066 0.000 1.001 52 T HN 0.304 nan 8.240 nan 0.000 0.531 53 K N -0.429 120.016 120.400 0.075 0.000 2.057 53 K HA -0.169 4.147 4.320 -0.007 0.000 0.207 53 K C 2.262 178.912 176.600 0.084 0.000 1.049 53 K CA 1.233 57.564 56.287 0.075 0.000 0.931 53 K CB -0.375 32.162 32.500 0.062 0.000 0.714 53 K HN 0.664 nan 8.250 nan 0.000 0.440 54 H N 0.787 119.879 119.070 0.036 0.000 2.319 54 H HA -0.145 4.407 4.556 -0.007 0.000 0.297 54 H C 1.905 177.259 175.328 0.042 0.000 1.097 54 H CA 1.976 58.047 56.048 0.038 0.000 1.285 54 H CB 0.048 29.826 29.762 0.026 0.000 1.368 54 H HN 0.234 nan 8.280 nan 0.000 0.495 55 A N 1.025 123.931 122.820 0.144 0.000 1.908 55 A HA -0.156 4.160 4.320 -0.007 0.000 0.218 55 A C 2.811 180.407 177.584 0.019 0.000 1.181 55 A CA 1.689 53.771 52.037 0.075 0.000 0.627 55 A CB -0.868 18.161 19.000 0.049 0.000 0.818 55 A HN 0.450 nan 8.150 nan 0.000 0.445 56 I N -0.700 119.906 120.570 0.060 0.000 2.163 56 I HA -0.236 3.930 4.170 -0.007 0.000 0.243 56 I C 2.363 178.581 176.117 0.170 0.000 1.085 56 I CA 1.340 62.743 61.300 0.172 0.000 1.347 56 I CB -0.428 37.696 38.000 0.207 0.000 1.044 56 I HN 0.163 nan 8.210 nan 0.000 0.408 57 V N 0.372 120.309 119.914 0.038 0.000 2.358 57 V HA -0.313 3.803 4.120 -0.007 0.000 0.246 57 V C 2.499 178.579 176.094 -0.023 0.000 1.047 57 V CA 2.143 64.439 62.300 -0.007 0.000 1.035 57 V CB -0.623 31.139 31.823 -0.103 0.000 0.658 57 V HN 0.506 nan 8.190 nan 0.000 0.452 58 Q N -0.170 119.556 119.800 -0.123 0.000 2.084 58 Q HA -0.215 4.121 4.340 -0.007 0.000 0.202 58 Q C 2.175 178.218 176.000 0.072 0.000 0.978 58 Q CA 2.491 58.261 55.803 -0.054 0.000 0.844 58 Q CB -0.303 28.390 28.738 -0.075 0.000 0.898 58 Q HN 0.634 nan 8.270 nan 0.000 0.426 59 T N 1.161 115.749 114.554 0.058 0.000 2.759 59 T HA -0.154 4.192 4.350 -0.007 0.000 0.269 59 T C 1.713 176.557 174.700 0.240 0.000 1.042 59 T CA 1.364 63.509 62.100 0.075 0.000 1.140 59 T CB -0.191 68.573 68.868 -0.174 0.000 0.864 59 T HN 0.237 nan 8.240 nan 0.000 0.455 60 L N 0.461 121.862 121.223 0.298 0.000 2.027 60 L HA -0.060 4.276 4.340 -0.007 0.000 0.206 60 L C 2.676 179.655 176.870 0.182 0.000 1.074 60 L CA 0.844 55.849 54.840 0.276 0.000 0.745 60 L CB -0.537 41.646 42.059 0.208 0.000 0.898 60 L HN 0.127 nan 8.230 nan 0.000 0.433 61 V N -0.647 119.372 119.914 0.176 0.000 2.407 61 V HA -0.351 3.765 4.120 -0.007 0.000 0.248 61 V C 2.505 178.753 176.094 0.255 0.000 1.055 61 V CA 2.000 64.435 62.300 0.226 0.000 1.049 61 V CB -0.910 31.030 31.823 0.194 0.000 0.662 61 V HN 0.567 nan 8.190 nan 0.000 0.455 62 H N -0.101 119.050 119.070 0.136 0.000 2.387 62 H HA -0.113 4.439 4.556 -0.007 0.000 0.299 62 H C 2.207 177.586 175.328 0.084 0.000 1.090 62 H CA 1.733 57.850 56.048 0.115 0.000 1.332 62 H CB 0.061 29.870 29.762 0.079 0.000 1.386 62 H HN 0.371 nan 8.280 nan 0.000 0.516 63 L N 0.446 121.698 121.223 0.048 0.000 2.083 63 L HA -0.160 4.176 4.340 -0.007 0.000 0.209 63 L C 2.772 179.548 176.870 -0.156 0.000 1.083 63 L CA 1.467 56.281 54.840 -0.043 0.000 0.752 63 L CB -0.206 41.900 42.059 0.079 0.000 0.899 63 L HN 0.113 nan 8.230 nan 0.000 0.433 64 K N -0.071 120.223 120.400 -0.176 0.000 2.116 64 K HA -0.008 4.308 4.320 -0.007 0.000 0.203 64 K C 0.153 176.331 176.600 -0.703 0.000 1.052 64 K CA 1.077 57.090 56.287 -0.456 0.000 0.952 64 K CB 0.170 32.352 32.500 -0.530 0.000 0.729 64 K HN 0.117 nan 8.250 nan 0.000 0.446 65 F N 0.672 120.575 119.950 -0.079 0.000 2.523 65 F HA 0.305 4.828 4.527 -0.007 0.000 0.322 65 F C -1.904 173.809 175.800 -0.145 0.000 1.361 65 F CA -1.948 56.006 58.000 -0.076 0.000 1.151 65 F CB 1.598 40.582 39.000 -0.026 0.000 1.391 65 F HN -0.018 nan 8.300 nan 0.000 0.566 66 P HA -0.131 nan 4.420 nan 0.000 0.225 66 P C 1.400 178.665 177.300 -0.059 0.000 1.148 66 P CA 1.390 64.259 63.100 -0.385 0.000 0.779 66 P CB -0.065 31.400 31.700 -0.392 0.000 0.780 67 T N -3.820 110.750 114.554 0.027 0.000 3.057 67 T HA 0.144 4.490 4.350 -0.007 0.000 0.254 67 T C 1.532 176.280 174.700 0.079 0.000 1.094 67 T CA 0.301 62.437 62.100 0.060 0.000 1.088 67 T CB -0.233 68.663 68.868 0.047 0.000 0.934 67 T HN 0.152 nan 8.240 nan 0.000 0.497 68 K N 0.693 121.153 120.400 0.101 0.000 2.348 68 K HA 0.364 4.680 4.320 -0.007 0.000 0.194 68 K C -0.072 176.579 176.600 0.085 0.000 1.052 68 K CA 0.129 56.459 56.287 0.070 0.000 1.004 68 K CB 0.957 33.470 32.500 0.022 0.000 0.873 68 K HN 0.236 nan 8.250 nan 0.000 0.523 69 V N 1.279 121.285 119.914 0.153 0.000 2.638 69 V HA 0.386 4.502 4.120 -0.007 0.000 0.306 69 V C 0.274 176.542 176.094 0.289 0.000 1.052 69 V CA -1.148 61.258 62.300 0.178 0.000 0.885 69 V CB 1.695 33.629 31.823 0.185 0.000 0.999 69 V HN 0.279 nan 8.190 nan 0.000 0.424 70 G N 2.957 111.858 108.800 0.168 0.000 2.634 70 G HA2 0.393 4.349 3.960 -0.007 0.000 0.255 70 G HA3 0.393 4.349 3.960 -0.007 0.000 0.255 70 G C -0.235 174.623 174.900 -0.069 0.000 1.205 70 G CA -0.557 44.586 45.100 0.071 0.000 0.884 70 G HN 0.700 nan 8.290 nan 0.000 0.549 71 K N -0.118 120.074 120.400 -0.347 0.000 2.098 71 K HA 0.558 4.874 4.320 -0.007 0.000 0.244 71 K C 0.453 176.980 176.600 -0.120 0.000 1.014 71 K CA -0.405 55.668 56.287 -0.356 0.000 0.917 71 K CB 1.000 33.221 32.500 -0.465 0.000 1.072 71 K HN 0.526 nan 8.250 nan 0.000 0.477 72 A N 0.705 123.476 122.820 -0.082 0.000 2.466 72 A HA 0.150 4.466 4.320 -0.007 0.000 0.238 72 A C -0.247 177.312 177.584 -0.042 0.000 1.074 72 A CA -0.335 51.680 52.037 -0.037 0.000 0.774 72 A CB -0.043 18.928 19.000 -0.047 0.000 1.015 72 A HN 0.725 nan 8.150 nan 0.000 0.498 73 C N 0.744 120.033 119.300 -0.019 0.000 2.411 73 C HA 0.521 4.977 4.460 -0.007 0.000 0.330 73 C C 0.635 175.620 174.990 -0.010 0.000 1.224 73 C CA -0.908 58.101 59.018 -0.015 0.000 1.770 73 C CB 0.412 28.147 27.740 -0.008 0.000 2.297 73 C HN 0.904 nan 8.230 nan 0.000 0.507 74 c N 5.419 124.016 118.600 -0.005 0.000 2.373 74 c HA 0.732 5.298 4.570 -0.007 0.000 0.354 74 c C 0.146 174.236 174.090 0.001 0.000 1.249 74 c CA 0.086 56.414 56.329 -0.002 0.000 1.784 74 c CB -2.007 40.507 42.510 0.008 0.000 2.408 74 c HN 0.839 nan 8.230 nan 0.000 0.542 75 V N 3.970 123.884 119.914 -0.000 0.000 3.114 75 V HA 0.738 4.854 4.120 -0.007 0.000 0.308 75 V C -2.927 173.170 176.094 0.005 0.000 1.168 75 V CA -2.394 59.908 62.300 0.004 0.000 1.015 75 V CB 1.628 33.453 31.823 0.003 0.000 1.050 75 V HN 0.604 nan 8.190 nan 0.000 0.433 76 P HA 0.296 nan 4.420 nan 0.000 0.271 76 P C 0.540 177.844 177.300 0.007 0.000 1.220 76 P CA 0.368 63.476 63.100 0.013 0.000 0.768 76 P CB 0.778 32.495 31.700 0.029 0.000 0.848 77 T N -0.516 114.038 114.554 -0.000 0.000 3.004 77 T HA 0.239 4.585 4.350 -0.007 0.000 0.266 77 T C 0.263 174.960 174.700 -0.004 0.000 0.986 77 T CA -0.064 62.033 62.100 -0.003 0.000 0.902 77 T CB 0.232 69.095 68.868 -0.008 0.000 1.118 77 T HN 0.305 nan 8.240 nan 0.000 0.522 78 K N 0.822 121.219 120.400 -0.004 0.000 2.525 78 K HA 0.659 4.975 4.320 -0.007 0.000 0.254 78 K C -1.972 174.633 176.600 0.008 0.000 0.934 78 K CA -0.901 55.384 56.287 -0.003 0.000 0.802 78 K CB 1.923 34.415 32.500 -0.012 0.000 1.295 78 K HN 0.150 nan 8.250 nan 0.000 0.433 79 L N 1.760 122.993 121.223 0.016 0.000 2.354 79 L HA 0.537 4.873 4.340 -0.007 0.000 0.269 79 L C -0.464 176.429 176.870 0.039 0.000 1.005 79 L CA -0.975 53.889 54.840 0.040 0.000 0.819 79 L CB 2.341 44.428 42.059 0.046 0.000 1.311 79 L HN 0.595 nan 8.230 nan 0.000 0.423 80 S N 1.513 117.256 115.700 0.071 0.000 2.578 80 S HA 0.628 5.094 4.470 -0.007 0.000 0.301 80 S C -2.557 172.101 174.600 0.096 0.000 1.091 80 S CA -1.149 57.093 58.200 0.070 0.000 1.032 80 S CB 2.100 65.352 63.200 0.086 0.000 1.064 80 S HN 0.386 nan 8.310 nan 0.000 0.508 81 P HA 0.502 nan 4.420 nan 0.000 0.278 81 P C -0.804 176.580 177.300 0.140 0.000 1.258 81 P CA -0.543 62.626 63.100 0.115 0.000 0.811 81 P CB 0.491 32.273 31.700 0.137 0.000 1.063 82 I N -3.186 117.466 120.570 0.136 0.000 3.239 82 I HA 0.616 4.782 4.170 -0.007 0.000 0.314 82 I C -0.759 175.378 176.117 0.034 0.000 1.126 82 I CA -1.131 60.218 61.300 0.082 0.000 0.973 82 I CB 2.027 40.067 38.000 0.067 0.000 1.252 82 I HN 0.038 nan 8.210 nan 0.000 0.463 83 S N 1.767 117.444 115.700 -0.038 0.000 2.489 83 S HA 0.727 5.193 4.470 -0.007 0.000 0.291 83 S C -0.340 174.225 174.600 -0.058 0.000 1.151 83 S CA -0.631 57.533 58.200 -0.060 0.000 1.082 83 S CB 1.641 64.788 63.200 -0.088 0.000 1.019 83 S HN 0.668 nan 8.310 nan 0.000 0.492 84 V N 0.991 120.845 119.914 -0.101 0.000 2.914 84 V HA 0.755 4.871 4.120 -0.007 0.000 0.314 84 V C -1.011 175.019 176.094 -0.107 0.000 1.084 84 V CA -1.167 61.011 62.300 -0.203 0.000 0.963 84 V CB 1.605 33.123 31.823 -0.508 0.000 1.025 84 V HN 0.634 nan 8.190 nan 0.000 0.432 85 L N 5.050 126.189 121.223 -0.141 0.000 2.262 85 L HA 0.676 5.012 4.340 -0.007 0.000 0.288 85 L C -0.544 176.256 176.870 -0.116 0.000 1.035 85 L CA -0.248 54.529 54.840 -0.105 0.000 0.820 85 L CB 0.416 42.415 42.059 -0.099 0.000 1.204 85 L HN 0.882 nan 8.230 nan 0.000 0.424 86 Y N 2.510 122.701 120.300 -0.181 0.000 2.675 86 Y HA 0.707 5.253 4.550 -0.007 0.000 0.328 86 Y C -0.704 175.176 175.900 -0.033 0.000 1.092 86 Y CA -1.305 56.723 58.100 -0.121 0.000 1.190 86 Y CB 1.159 39.628 38.460 0.014 0.000 1.350 86 Y HN 0.365 nan 8.280 nan 0.000 0.525 87 K N 1.471 121.910 120.400 0.064 0.000 2.182 87 K HA 0.259 4.575 4.320 -0.007 0.000 0.262 87 K C -1.357 175.246 176.600 0.006 0.000 0.957 87 K CA -0.710 55.548 56.287 -0.048 0.000 0.842 87 K CB 1.433 33.941 32.500 0.014 0.000 1.099 87 K HN 0.726 nan 8.250 nan 0.000 0.438 88 D N 0.461 120.804 120.400 -0.094 0.000 2.539 88 D HA 0.078 4.714 4.640 -0.007 0.000 0.280 88 D C 0.808 177.108 176.300 -0.000 0.000 1.208 88 D CA -0.241 53.745 54.000 -0.024 0.000 1.088 88 D CB 0.738 41.493 40.800 -0.075 0.000 1.149 88 D HN 0.404 nan 8.370 nan 0.000 0.596 89 D N -0.173 120.230 120.400 0.004 0.000 2.144 89 D HA -0.130 4.506 4.640 -0.007 0.000 0.199 89 D C 1.532 177.828 176.300 -0.006 0.000 0.984 89 D CA 0.797 54.799 54.000 0.003 0.000 0.834 89 D CB -0.032 40.769 40.800 0.002 0.000 0.955 89 D HN 0.256 nan 8.370 nan 0.000 0.465 90 M N -0.342 119.249 119.600 -0.015 0.000 2.563 90 M HA 0.124 4.600 4.480 -0.007 0.000 0.231 90 M C 0.554 176.842 176.300 -0.020 0.000 1.136 90 M CA 0.430 55.720 55.300 -0.017 0.000 1.026 90 M CB 0.343 32.931 32.600 -0.020 0.000 1.597 90 M HN 0.132 nan 8.290 nan 0.000 0.495 91 G N 1.213 110.001 108.800 -0.022 0.000 2.137 91 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.237 91 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.237 91 G C -0.119 174.754 174.900 -0.045 0.000 1.002 91 G CA 0.255 45.341 45.100 -0.024 0.000 0.702 91 G HN 0.587 nan 8.290 nan 0.000 0.515 92 V N -1.482 118.394 119.914 -0.063 0.000 2.470 92 V HA 0.565 4.681 4.120 -0.007 0.000 0.276 92 V C -1.553 174.459 176.094 -0.136 0.000 1.040 92 V CA -2.432 59.817 62.300 -0.085 0.000 1.008 92 V CB 0.933 32.707 31.823 -0.082 0.000 0.990 92 V HN 0.095 nan 8.190 nan 0.000 0.477 93 P HA 0.234 nan 4.420 nan 0.000 0.266 93 P C -0.116 177.051 177.300 -0.221 0.000 1.215 93 P CA 0.573 63.575 63.100 -0.164 0.000 0.763 93 P CB 0.547 32.182 31.700 -0.108 0.000 0.806 94 T N 3.824 118.150 114.554 -0.380 0.000 2.876 94 T HA 0.411 4.757 4.350 -0.007 0.000 0.289 94 T C -1.005 173.477 174.700 -0.364 0.000 1.014 94 T CA -0.916 60.933 62.100 -0.419 0.000 0.986 94 T CB 0.536 69.072 68.868 -0.555 0.000 1.021 94 T HN 0.156 nan 8.240 nan 0.000 0.458 95 L N 4.277 125.417 121.223 -0.139 0.000 2.265 95 L HA 0.615 4.951 4.340 -0.007 0.000 0.288 95 L C -0.343 176.603 176.870 0.128 0.000 1.058 95 L CA -0.604 54.236 54.840 -0.000 0.000 0.809 95 L CB 0.971 43.041 42.059 0.017 0.000 1.179 95 L HN 0.732 nan 8.230 nan 0.000 0.429 96 K N 4.574 125.105 120.400 0.218 0.000 2.264 96 K HA 0.085 4.401 4.320 -0.007 0.000 0.277 96 K C 0.180 176.883 176.600 0.170 0.000 1.067 96 K CA -0.243 56.190 56.287 0.243 0.000 0.900 96 K CB 0.524 33.146 32.500 0.203 0.000 1.124 96 K HN 0.483 nan 8.250 nan 0.000 0.469 97 Y N 3.606 123.913 120.300 0.012 0.000 2.153 97 Y HA -0.018 4.528 4.550 -0.006 0.000 0.289 97 Y C 0.244 175.998 175.900 -0.243 0.000 1.127 97 Y CA 1.552 59.564 58.100 -0.147 0.000 1.131 97 Y CB 0.392 38.721 38.460 -0.219 0.000 0.995 97 Y HN 0.584 nan 8.280 nan 0.000 0.505 98 H N -0.285 118.834 119.070 0.081 0.000 2.683 98 H HA 0.121 4.674 4.556 -0.006 0.000 0.270 98 H C -1.449 173.961 175.328 0.137 0.000 1.201 98 H CA -0.791 55.270 56.048 0.023 0.000 1.277 98 H CB -0.436 29.340 29.762 0.023 0.000 1.400 98 H HN 0.160 nan 8.280 nan 0.000 0.504 99 Y N 3.817 124.165 120.300 0.081 0.000 2.556 99 Y HA 0.073 4.620 4.550 -0.006 0.000 0.352 99 Y C 0.320 176.267 175.900 0.079 0.000 1.006 99 Y CA -0.622 57.518 58.100 0.067 0.000 1.277 99 Y CB 0.210 38.691 38.460 0.034 0.000 1.136 99 Y HN 0.400 nan 8.280 nan 0.000 0.523 100 E N 3.308 123.427 120.200 -0.135 0.000 2.383 100 E HA 0.304 4.650 4.350 -0.007 0.000 0.264 100 E C 0.914 177.440 176.600 -0.123 0.000 1.050 100 E CA 0.680 57.028 56.400 -0.088 0.000 0.896 100 E CB 0.912 30.572 29.700 -0.067 0.000 0.982 100 E HN 0.899 nan 8.360 nan 0.000 0.424 101 G N 2.443 111.231 108.800 -0.019 0.000 2.142 101 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.225 101 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.225 101 G C 0.691 175.646 174.900 0.092 0.000 1.015 101 G CA 0.219 45.331 45.100 0.020 0.000 0.716 101 G HN 0.340 nan 8.290 nan 0.000 0.508 102 M N -0.058 119.627 119.600 0.142 0.000 2.466 102 M HA 0.233 4.709 4.480 -0.007 0.000 0.265 102 M C 0.987 177.533 176.300 0.411 0.000 1.122 102 M CA 1.044 56.504 55.300 0.266 0.000 1.157 102 M CB -0.168 32.544 32.600 0.186 0.000 1.352 102 M HN 0.201 nan 8.290 nan 0.000 0.464 103 S N 0.031 115.926 115.700 0.325 0.000 2.542 103 S HA 0.527 4.993 4.470 -0.007 0.000 0.293 103 S C -0.302 174.441 174.600 0.237 0.000 1.089 103 S CA -0.791 57.609 58.200 0.335 0.000 0.961 103 S CB 3.051 66.489 63.200 0.395 0.000 1.062 103 S HN -0.009 nan 8.310 nan 0.000 0.483 104 V N 2.744 122.809 119.914 0.251 0.000 2.521 104 V HA 0.273 4.389 4.120 -0.007 0.000 0.286 104 V C 1.129 177.221 176.094 -0.003 0.000 1.034 104 V CA 0.293 62.661 62.300 0.113 0.000 1.045 104 V CB 0.488 32.369 31.823 0.096 0.000 0.974 104 V HN 1.115 nan 8.190 nan 0.000 0.480 105 A N 4.394 127.202 122.820 -0.021 0.000 1.942 105 A HA 0.263 4.579 4.320 -0.007 0.000 0.209 105 A C 0.755 178.284 177.584 -0.092 0.000 1.214 105 A CA 0.371 52.365 52.037 -0.071 0.000 0.686 105 A CB 0.185 19.166 19.000 -0.031 0.000 0.871 105 A HN 0.787 nan 8.150 nan 0.000 0.460 106 E N -1.639 118.527 120.200 -0.057 0.000 2.340 106 E HA 0.492 4.838 4.350 -0.007 0.000 0.273 106 E C -1.704 174.875 176.600 -0.035 0.000 0.891 106 E CA -0.883 55.485 56.400 -0.053 0.000 0.757 106 E CB 2.098 31.774 29.700 -0.040 0.000 1.231 106 E HN 0.297 nan 8.360 nan 0.000 0.439 107 c N 1.373 119.951 118.600 -0.035 0.000 2.399 107 c HA 0.976 5.542 4.570 -0.007 0.000 0.348 107 c C 0.583 174.660 174.090 -0.023 0.000 1.183 107 c CA -0.282 56.034 56.329 -0.022 0.000 2.023 107 c CB 0.934 43.432 42.510 -0.019 0.000 2.361 107 c HN 0.867 nan 8.230 nan 0.000 0.521 108 G N -0.086 108.703 108.800 -0.018 0.000 2.559 108 G HA2 0.552 4.508 3.960 -0.007 0.000 0.291 108 G HA3 0.552 4.508 3.960 -0.007 0.000 0.291 108 G C -1.728 173.159 174.900 -0.020 0.000 1.424 108 G CA -0.282 44.804 45.100 -0.023 0.000 0.786 108 G HN 0.788 nan 8.290 nan 0.000 0.485 109 c N 0.714 119.298 118.600 -0.028 0.000 2.330 109 c HA 0.932 5.498 4.570 -0.007 0.000 0.344 109 c C 0.263 174.348 174.090 -0.009 0.000 1.273 109 c CA -0.639 55.672 56.329 -0.028 0.000 1.879 109 c CB 0.390 42.864 42.510 -0.060 0.000 2.376 109 c HN 0.658 nan 8.230 nan 0.000 0.534 110 R N 0.000 120.502 120.500 0.003 0.000 2.786 110 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 110 R CA 0.000 56.114 56.100 0.023 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535