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 3i1z_1_T DATA FIRST_RESID 2 DATA SEQUENCE NIKSAKKRAI QSEKARKHNA SRRSMMRTFI KKVYAAIEAG DKAAAQKAFN DATA SEQUENCE EMQPIVDRQA AKGLIHKNKA ARHKANLTAQ INKLA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.050 53.050 0.001 0.000 0.885 2 N CB 0.000 38.487 38.487 0.001 0.000 1.341 3 I N 2.254 122.824 120.570 0.001 0.000 2.818 3 I HA 0.035 4.205 4.170 0.000 0.000 0.285 3 I C 0.720 176.837 176.117 0.000 0.000 1.160 3 I CA 0.718 62.019 61.300 0.000 0.000 1.370 3 I CB -0.188 37.812 38.000 0.000 0.000 1.440 3 I HN 0.262 nan 8.210 nan 0.000 0.555 4 K N 5.858 126.258 120.400 0.000 0.000 2.335 4 K HA 0.034 4.354 4.320 0.000 0.000 0.365 4 K C 0.188 176.788 176.600 -0.000 0.000 1.490 4 K CA 0.486 56.773 56.287 0.000 0.000 1.129 4 K CB 0.918 33.418 32.500 0.000 0.000 1.406 4 K HN 0.681 nan 8.250 nan 0.000 0.487 5 S N 2.973 118.673 115.700 -0.000 0.000 4.157 5 S HA -0.379 4.091 4.470 0.000 0.000 0.538 5 S C 0.971 175.570 174.600 -0.000 0.000 1.384 5 S CA 2.491 60.691 58.200 -0.000 0.000 3.765 5 S CB -1.265 61.935 63.200 -0.001 0.000 1.819 5 S HN 1.188 nan 8.310 nan 0.000 0.455 6 A N 2.255 125.075 122.820 -0.000 0.000 2.604 6 A HA 0.321 4.641 4.320 0.000 0.000 0.248 6 A C 1.344 178.928 177.584 0.000 0.000 1.466 6 A CA 0.866 52.903 52.037 -0.000 0.000 1.222 6 A CB -0.879 18.121 19.000 -0.000 0.000 0.945 6 A HN 0.772 nan 8.150 nan 0.000 0.600 7 K N 0.039 120.439 120.400 0.000 0.000 2.487 7 K HA -0.046 4.274 4.320 0.000 0.000 0.192 7 K C 1.216 177.817 176.600 0.001 0.000 1.027 7 K CA 1.106 57.393 56.287 0.001 0.000 1.054 7 K CB -0.105 32.396 32.500 0.001 0.000 0.824 7 K HN 0.552 nan 8.250 nan 0.000 0.510 8 K N 0.134 120.534 120.400 -0.000 0.000 2.379 8 K HA 0.116 4.436 4.320 0.000 0.000 0.194 8 K C 1.935 178.535 176.600 -0.001 0.000 1.031 8 K CA -0.169 56.117 56.287 -0.001 0.000 1.037 8 K CB 0.234 32.733 32.500 -0.001 0.000 0.824 8 K HN -0.130 nan 8.250 nan 0.000 0.516 9 R N 1.569 122.069 120.500 -0.000 0.000 2.152 9 R HA 0.057 4.397 4.340 0.000 0.000 0.232 9 R C 1.911 178.212 176.300 0.001 0.000 1.117 9 R CA 1.465 57.565 56.100 -0.000 0.000 0.981 9 R CB -0.754 29.546 30.300 0.000 0.000 0.870 9 R HN 0.421 nan 8.270 nan 0.000 0.451 10 A N 1.409 124.231 122.820 0.002 0.000 1.827 10 A HA -0.179 4.142 4.320 0.000 0.000 0.215 10 A C 2.128 179.715 177.584 0.004 0.000 1.212 10 A CA 1.802 53.841 52.037 0.003 0.000 0.624 10 A CB -1.155 17.847 19.000 0.003 0.000 0.853 10 A HN 0.495 nan 8.150 nan 0.000 0.450 11 I N -2.042 118.530 120.570 0.003 0.000 2.236 11 I HA -0.374 3.796 4.170 0.000 0.000 0.249 11 I C 2.313 178.432 176.117 0.004 0.000 1.102 11 I CA 2.659 63.961 61.300 0.004 0.000 1.365 11 I CB -0.725 37.276 38.000 0.002 0.000 1.051 11 I HN 0.592 nan 8.210 nan 0.000 0.420 12 Q N 1.437 121.238 119.800 0.001 0.000 2.124 12 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 12 Q C 2.491 178.491 176.000 0.001 0.000 0.977 12 Q CA 2.461 58.262 55.803 -0.002 0.000 0.850 12 Q CB -0.052 28.683 28.738 -0.005 0.000 0.901 12 Q HN 0.798 nan 8.270 nan 0.000 0.429 13 S N -0.241 115.462 115.700 0.006 0.000 2.399 13 S HA -0.158 4.312 4.470 0.000 0.000 0.231 13 S C 1.741 176.352 174.600 0.017 0.000 1.022 13 S CA 1.008 59.215 58.200 0.012 0.000 0.983 13 S CB -0.136 63.070 63.200 0.011 0.000 0.803 13 S HN 0.304 nan 8.310 nan 0.000 0.480 14 E N 1.907 122.116 120.200 0.015 0.000 2.016 14 E HA -0.082 4.268 4.350 0.000 0.000 0.190 14 E C 2.101 178.717 176.600 0.026 0.000 0.985 14 E CA 0.842 57.253 56.400 0.019 0.000 0.802 14 E CB -0.498 29.210 29.700 0.014 0.000 0.762 14 E HN 0.438 nan 8.360 nan 0.000 0.448 15 K N 0.929 121.341 120.400 0.021 0.000 2.097 15 K HA -0.238 4.083 4.320 0.000 0.000 0.214 15 K C 1.915 178.545 176.600 0.051 0.000 1.052 15 K CA 1.704 58.006 56.287 0.026 0.000 0.932 15 K CB -0.457 32.046 32.500 0.005 0.000 0.716 15 K HN 0.098 nan 8.250 nan 0.000 0.455 16 A N 1.990 124.835 122.820 0.041 0.000 1.851 16 A HA -0.214 4.107 4.320 0.000 0.000 0.216 16 A C 2.281 179.929 177.584 0.107 0.000 1.195 16 A CA 1.853 53.935 52.037 0.075 0.000 0.622 16 A CB -0.707 18.319 19.000 0.043 0.000 0.831 16 A HN 0.371 nan 8.150 nan 0.000 0.444 17 R N 0.351 120.889 120.500 0.064 0.000 2.162 17 R HA -0.230 4.110 4.340 0.000 0.000 0.245 17 R C 2.061 178.393 176.300 0.054 0.000 1.129 17 R CA 2.467 58.597 56.100 0.050 0.000 0.940 17 R CB -0.644 29.675 30.300 0.032 0.000 0.875 17 R HN 0.672 nan 8.270 nan 0.000 0.437 18 K N -0.939 119.496 120.400 0.058 0.000 2.009 18 K HA -0.216 4.104 4.320 0.000 0.000 0.210 18 K C 2.207 178.848 176.600 0.069 0.000 1.049 18 K CA 1.581 57.900 56.287 0.053 0.000 0.929 18 K CB -0.695 31.837 32.500 0.052 0.000 0.714 18 K HN 0.491 nan 8.250 nan 0.000 0.440 19 H N 1.684 120.758 119.070 0.007 0.000 2.265 19 H HA -0.172 4.385 4.556 0.000 0.000 0.293 19 H C 1.602 176.936 175.328 0.010 0.000 1.089 19 H CA 2.373 58.425 56.048 0.008 0.000 1.244 19 H CB -0.104 29.662 29.762 0.006 0.000 1.355 19 H HN 0.334 nan 8.280 nan 0.000 0.485 20 N N 0.235 118.921 118.700 -0.023 0.000 2.120 20 N HA -0.117 4.624 4.740 0.000 0.000 0.188 20 N C 2.265 177.733 175.510 -0.071 0.000 1.024 20 N CA 0.809 53.812 53.050 -0.079 0.000 0.852 20 N CB -0.143 38.361 38.487 0.027 0.000 1.003 20 N HN 0.356 nan 8.380 nan 0.000 0.424 21 A N 1.378 124.181 122.820 -0.029 0.000 1.873 21 A HA -0.247 4.073 4.320 0.000 0.000 0.218 21 A C 2.412 179.975 177.584 -0.036 0.000 1.193 21 A CA 2.248 54.272 52.037 -0.021 0.000 0.629 21 A CB -1.055 17.942 19.000 -0.005 0.000 0.826 21 A HN 0.446 nan 8.150 nan 0.000 0.447 22 S N 0.381 116.053 115.700 -0.048 0.000 2.343 22 S HA -0.244 4.226 4.470 0.000 0.000 0.219 22 S C 2.090 176.658 174.600 -0.053 0.000 1.033 22 S CA 1.360 59.533 58.200 -0.044 0.000 1.014 22 S CB -0.589 62.589 63.200 -0.037 0.000 0.915 22 S HN 0.596 nan 8.310 nan 0.000 0.435 23 R N 1.825 122.263 120.500 -0.102 0.000 2.080 23 R HA -0.021 4.319 4.340 0.000 0.000 0.236 23 R C 2.518 178.799 176.300 -0.031 0.000 1.137 23 R CA 1.745 57.797 56.100 -0.080 0.000 0.943 23 R CB -1.291 28.913 30.300 -0.160 0.000 0.846 23 R HN 0.527 nan 8.270 nan 0.000 0.431 24 R N 0.837 121.311 120.500 -0.044 0.000 2.133 24 R HA -0.155 4.185 4.340 0.000 0.000 0.247 24 R C 2.537 178.840 176.300 0.005 0.000 1.151 24 R CA 1.912 58.006 56.100 -0.011 0.000 0.971 24 R CB -0.273 30.019 30.300 -0.013 0.000 0.866 24 R HN 0.293 nan 8.270 nan 0.000 0.447 25 S N 0.036 115.731 115.700 -0.008 0.000 2.344 25 S HA -0.202 4.268 4.470 0.000 0.000 0.217 25 S C 1.875 176.468 174.600 -0.012 0.000 1.033 25 S CA 1.828 60.020 58.200 -0.013 0.000 1.017 25 S CB -0.177 63.008 63.200 -0.026 0.000 0.941 25 S HN 0.414 nan 8.310 nan 0.000 0.430 26 M N 1.406 121.000 119.600 -0.010 0.000 2.108 26 M HA -0.013 4.467 4.480 0.000 0.000 0.261 26 M C 2.167 178.572 176.300 0.175 0.000 1.066 26 M CA 2.304 57.593 55.300 -0.019 0.000 1.107 26 M CB -1.357 31.259 32.600 0.027 0.000 1.356 26 M HN 0.458 nan 8.290 nan 0.000 0.406 27 M N 2.130 121.836 119.600 0.177 0.000 2.204 27 M HA -0.332 4.148 4.480 0.000 0.000 0.255 27 M C 2.258 178.656 176.300 0.162 0.000 1.073 27 M CA 2.935 58.337 55.300 0.169 0.000 1.084 27 M CB -0.453 32.193 32.600 0.078 0.000 1.289 27 M HN 0.508 nan 8.290 nan 0.000 0.419 28 R N -0.843 119.710 120.500 0.089 0.000 2.100 28 R HA 0.026 4.366 4.340 0.000 0.000 0.220 28 R C 2.078 178.398 176.300 0.033 0.000 1.091 28 R CA 1.643 57.778 56.100 0.058 0.000 0.986 28 R CB -1.708 28.611 30.300 0.031 0.000 0.888 28 R HN 0.647 nan 8.270 nan 0.000 0.444 29 T N -0.728 113.819 114.554 -0.011 0.000 2.759 29 T HA -0.129 4.221 4.350 0.000 0.000 0.269 29 T C 1.746 176.408 174.700 -0.063 0.000 1.042 29 T CA 1.105 63.162 62.100 -0.072 0.000 1.140 29 T CB -0.576 68.193 68.868 -0.165 0.000 0.864 29 T HN 0.203 nan 8.240 nan 0.000 0.455 30 F N 1.470 121.417 119.950 -0.006 0.000 2.095 30 F HA 0.048 4.575 4.527 0.000 0.000 0.298 30 F C 2.404 178.197 175.800 -0.011 0.000 1.104 30 F CA 1.109 59.104 58.000 -0.010 0.000 1.232 30 F CB -0.403 38.583 39.000 -0.023 0.000 0.987 30 F HN 0.095 nan 8.300 nan 0.000 0.475 31 I N 0.046 120.713 120.570 0.163 0.000 2.208 31 I HA -0.343 3.827 4.170 0.000 0.000 0.245 31 I C 2.234 178.405 176.117 0.090 0.000 1.097 31 I CA 1.176 62.506 61.300 0.050 0.000 1.363 31 I CB -0.560 37.395 38.000 -0.074 0.000 1.051 31 I HN 0.099 nan 8.210 nan 0.000 0.413 32 K N 0.920 121.379 120.400 0.099 0.000 2.113 32 K HA -0.196 4.124 4.320 0.000 0.000 0.208 32 K C 1.955 178.695 176.600 0.232 0.000 1.047 32 K CA 1.185 57.597 56.287 0.209 0.000 0.928 32 K CB -0.474 32.106 32.500 0.134 0.000 0.716 32 K HN 0.295 nan 8.250 nan 0.000 0.446 33 K N 0.901 121.380 120.400 0.130 0.000 2.103 33 K HA -0.081 4.239 4.320 0.000 0.000 0.207 33 K C 2.321 178.969 176.600 0.080 0.000 1.048 33 K CA 0.810 57.152 56.287 0.092 0.000 0.930 33 K CB -0.728 31.844 32.500 0.120 0.000 0.716 33 K HN 0.008 nan 8.250 nan 0.000 0.444 34 V N 0.785 120.767 119.914 0.114 0.000 2.255 34 V HA -0.249 3.871 4.120 0.000 0.000 0.243 34 V C 2.254 178.403 176.094 0.092 0.000 1.038 34 V CA 1.816 64.182 62.300 0.109 0.000 1.008 34 V CB -0.892 31.014 31.823 0.138 0.000 0.645 34 V HN 0.247 nan 8.190 nan 0.000 0.449 35 Y N 2.237 122.548 120.300 0.017 0.000 2.096 35 Y HA -0.380 4.170 4.550 -0.000 0.000 0.278 35 Y C 2.312 178.218 175.900 0.010 0.000 1.192 35 Y CA 2.137 60.242 58.100 0.008 0.000 1.143 35 Y CB -0.960 37.496 38.460 -0.007 0.000 0.963 35 Y HN 0.123 nan 8.280 nan 0.000 0.505 36 A N 1.241 123.763 122.820 -0.496 0.000 1.865 36 A HA -0.164 4.156 4.320 0.000 0.000 0.217 36 A C 2.553 179.959 177.584 -0.298 0.000 1.191 36 A CA 2.681 54.387 52.037 -0.551 0.000 0.623 36 A CB -1.721 17.143 19.000 -0.227 0.000 0.826 36 A HN 0.840 nan 8.150 nan 0.000 0.444 37 A N -0.080 122.655 122.820 -0.142 0.000 1.902 37 A HA -0.070 4.250 4.320 0.000 0.000 0.217 37 A C 2.004 179.540 177.584 -0.081 0.000 1.181 37 A CA 1.730 53.720 52.037 -0.078 0.000 0.623 37 A CB -0.532 18.457 19.000 -0.019 0.000 0.818 37 A HN 0.455 nan 8.150 nan 0.000 0.443 38 I N 0.041 120.566 120.570 -0.074 0.000 2.202 38 I HA -0.213 3.957 4.170 0.000 0.000 0.242 38 I C 2.394 178.468 176.117 -0.071 0.000 1.091 38 I CA 1.729 63.002 61.300 -0.045 0.000 1.368 38 I CB -1.751 36.251 38.000 0.003 0.000 1.058 38 I HN 0.574 nan 8.210 nan 0.000 0.410 39 E N 1.262 121.375 120.200 -0.145 0.000 2.130 39 E HA -0.234 4.116 4.350 0.000 0.000 0.196 39 E C 2.138 178.674 176.600 -0.107 0.000 0.998 39 E CA 1.571 57.886 56.400 -0.141 0.000 0.806 39 E CB 0.155 29.676 29.700 -0.298 0.000 0.738 39 E HN 0.460 nan 8.360 nan 0.000 0.459 40 A N -0.030 122.717 122.820 -0.121 0.000 1.823 40 A HA 0.081 4.401 4.320 0.000 0.000 0.214 40 A C 2.058 179.611 177.584 -0.051 0.000 1.227 40 A CA 2.140 54.129 52.037 -0.080 0.000 0.616 40 A CB -0.751 18.202 19.000 -0.078 0.000 0.874 40 A HN 0.526 nan 8.150 nan 0.000 0.455 41 G N -2.580 106.194 108.800 -0.044 0.000 3.859 41 G HA2 0.032 3.992 3.960 0.000 0.000 0.220 41 G HA3 0.032 3.992 3.960 0.000 0.000 0.220 41 G C -0.663 174.222 174.900 -0.024 0.000 0.892 41 G CA 0.353 45.435 45.100 -0.030 0.000 0.858 41 G HN 0.354 nan 8.290 nan 0.000 0.625 42 D N 2.067 122.452 120.400 -0.025 0.000 2.359 42 D HA 0.277 4.917 4.640 0.000 0.000 0.250 42 D C 1.881 178.172 176.300 -0.016 0.000 1.264 42 D CA -0.129 53.860 54.000 -0.018 0.000 0.911 42 D CB 1.097 41.888 40.800 -0.016 0.000 1.056 42 D HN 0.566 nan 8.370 nan 0.000 0.499 43 K N 2.517 122.907 120.400 -0.017 0.000 2.044 43 K HA -0.241 4.079 4.320 0.000 0.000 0.210 43 K C 1.734 178.327 176.600 -0.013 0.000 1.049 43 K CA 1.312 57.587 56.287 -0.019 0.000 0.927 43 K CB -0.344 32.141 32.500 -0.024 0.000 0.713 43 K HN 0.221 nan 8.250 nan 0.000 0.443 44 A N 2.082 124.896 122.820 -0.009 0.000 1.884 44 A HA -0.199 4.122 4.320 0.000 0.000 0.219 44 A C 2.571 180.159 177.584 0.007 0.000 1.197 44 A CA 2.716 54.751 52.037 -0.003 0.000 0.637 44 A CB -1.107 17.892 19.000 -0.002 0.000 0.827 44 A HN 0.593 nan 8.150 nan 0.000 0.450 45 A N -1.149 121.675 122.820 0.007 0.000 2.119 45 A HA 0.362 4.682 4.320 0.000 0.000 0.217 45 A C 2.309 179.910 177.584 0.030 0.000 1.153 45 A CA 1.613 53.660 52.037 0.016 0.000 0.692 45 A CB -0.646 18.358 19.000 0.007 0.000 0.799 45 A HN 1.051 nan 8.150 nan 0.000 0.458 46 A N -1.484 121.349 122.820 0.023 0.000 1.975 46 A HA -0.033 4.287 4.320 0.000 0.000 0.215 46 A C 2.069 179.700 177.584 0.079 0.000 1.170 46 A CA 1.121 53.182 52.037 0.041 0.000 0.656 46 A CB -0.230 18.778 19.000 0.013 0.000 0.821 46 A HN 0.391 nan 8.150 nan 0.000 0.449 47 Q N -0.385 119.442 119.800 0.044 0.000 2.331 47 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 47 Q C 1.884 177.955 176.000 0.119 0.000 0.944 47 Q CA 0.628 56.465 55.803 0.057 0.000 0.892 47 Q CB -0.113 28.614 28.738 -0.019 0.000 0.983 47 Q HN 0.556 nan 8.270 nan 0.000 0.482 48 K N 1.013 121.462 120.400 0.081 0.000 1.991 48 K HA -0.110 4.210 4.320 0.000 0.000 0.212 48 K C 1.837 178.496 176.600 0.097 0.000 1.049 48 K CA 1.491 57.822 56.287 0.075 0.000 0.932 48 K CB -0.141 32.390 32.500 0.051 0.000 0.717 48 K HN 0.103 nan 8.250 nan 0.000 0.441 49 A N 0.701 123.586 122.820 0.108 0.000 1.877 49 A HA -0.168 4.152 4.320 0.000 0.000 0.216 49 A C 2.167 179.824 177.584 0.121 0.000 1.186 49 A CA 1.513 53.617 52.037 0.112 0.000 0.620 49 A CB -0.992 18.075 19.000 0.112 0.000 0.822 49 A HN 0.471 nan 8.150 nan 0.000 0.443 50 F N 1.544 121.504 119.950 0.016 0.000 2.184 50 F HA -0.275 4.252 4.527 0.000 0.000 0.301 50 F C 2.020 177.817 175.800 -0.005 0.000 1.076 50 F CA 2.122 60.128 58.000 0.009 0.000 1.295 50 F CB -0.140 38.865 39.000 0.009 0.000 1.026 50 F HN 0.242 nan 8.300 nan 0.000 0.494 51 N N 0.273 119.069 118.700 0.159 0.000 2.250 51 N HA -0.165 4.575 4.740 0.000 0.000 0.181 51 N C 1.932 177.398 175.510 -0.073 0.000 1.017 51 N CA 1.218 54.300 53.050 0.052 0.000 0.866 51 N CB -0.441 38.104 38.487 0.096 0.000 0.985 51 N HN 0.517 nan 8.380 nan 0.000 0.429 52 E N 1.018 121.179 120.200 -0.064 0.000 2.085 52 E HA -0.189 4.161 4.350 0.000 0.000 0.194 52 E C 2.022 178.450 176.600 -0.288 0.000 0.994 52 E CA 1.236 57.547 56.400 -0.148 0.000 0.801 52 E CB 0.039 29.695 29.700 -0.075 0.000 0.743 52 E HN 0.403 nan 8.360 nan 0.000 0.453 53 M N -0.756 118.691 119.600 -0.254 0.000 2.349 53 M HA -0.029 4.451 4.480 0.000 0.000 0.266 53 M C 2.172 178.290 176.300 -0.304 0.000 1.076 53 M CA 1.155 56.280 55.300 -0.290 0.000 1.126 53 M CB -0.078 32.406 32.600 -0.192 0.000 1.392 53 M HN -0.081 nan 8.290 nan 0.000 0.440 54 Q N 1.693 121.278 119.800 -0.359 0.000 2.062 54 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 54 Q C -0.644 175.239 176.000 -0.196 0.000 0.996 54 Q CA 2.649 58.254 55.803 -0.331 0.000 0.859 54 Q CB -0.970 27.599 28.738 -0.281 0.000 0.920 54 Q HN 0.443 nan 8.270 nan 0.000 0.415 55 P HA -0.124 nan 4.420 nan 0.000 0.217 55 P C 1.363 178.578 177.300 -0.142 0.000 1.154 55 P CA 0.855 63.876 63.100 -0.132 0.000 0.841 55 P CB -0.191 31.434 31.700 -0.124 0.000 0.788 56 I N -0.023 120.426 120.570 -0.201 0.000 2.335 56 I HA -0.195 3.976 4.170 0.000 0.000 0.251 56 I C 2.202 178.251 176.117 -0.112 0.000 1.129 56 I CA 1.327 62.511 61.300 -0.192 0.000 1.402 56 I CB -0.667 37.128 38.000 -0.341 0.000 1.069 56 I HN -0.253 nan 8.210 nan 0.000 0.424 57 V N 0.008 119.859 119.914 -0.104 0.000 2.273 57 V HA -0.195 3.925 4.120 0.000 0.000 0.242 57 V C 2.158 178.222 176.094 -0.050 0.000 1.035 57 V CA 1.884 64.155 62.300 -0.048 0.000 1.013 57 V CB -0.818 30.990 31.823 -0.025 0.000 0.652 57 V HN 0.312 nan 8.190 nan 0.000 0.452 58 D N -0.028 120.333 120.400 -0.064 0.000 2.182 58 D HA -0.198 4.442 4.640 0.000 0.000 0.201 58 D C 2.268 178.535 176.300 -0.055 0.000 0.986 58 D CA 1.328 55.296 54.000 -0.054 0.000 0.847 58 D CB -0.190 40.578 40.800 -0.052 0.000 0.942 58 D HN 0.351 nan 8.370 nan 0.000 0.467 59 R N 0.651 121.114 120.500 -0.061 0.000 2.092 59 R HA -0.096 4.244 4.340 0.000 0.000 0.231 59 R C 1.626 177.893 176.300 -0.054 0.000 1.119 59 R CA 0.959 57.026 56.100 -0.056 0.000 0.970 59 R CB 0.103 30.367 30.300 -0.059 0.000 0.864 59 R HN 0.069 nan 8.270 nan 0.000 0.440 60 Q N -0.246 119.523 119.800 -0.052 0.000 2.482 60 Q HA 0.026 4.367 4.340 0.000 0.000 0.209 60 Q C 1.500 177.460 176.000 -0.067 0.000 0.961 60 Q CA 0.854 56.629 55.803 -0.048 0.000 0.945 60 Q CB 0.607 29.328 28.738 -0.030 0.000 1.012 60 Q HN 0.428 nan 8.270 nan 0.000 0.515 61 A N 0.826 123.601 122.820 -0.076 0.000 1.878 61 A HA 0.128 4.448 4.320 0.000 0.000 0.213 61 A C 2.296 179.776 177.584 -0.173 0.000 1.192 61 A CA 1.204 53.176 52.037 -0.108 0.000 0.619 61 A CB -0.515 18.446 19.000 -0.064 0.000 0.837 61 A HN 0.322 nan 8.150 nan 0.000 0.446 62 A N 0.266 123.018 122.820 -0.114 0.000 1.851 62 A HA -0.205 4.115 4.320 0.000 0.000 0.216 62 A C 2.091 179.601 177.584 -0.123 0.000 1.195 62 A CA 1.996 53.968 52.037 -0.108 0.000 0.622 62 A CB -0.588 18.374 19.000 -0.063 0.000 0.831 62 A HN 0.341 nan 8.150 nan 0.000 0.444 63 K N -1.498 118.852 120.400 -0.085 0.000 2.097 63 K HA -0.221 4.099 4.320 0.000 0.000 0.214 63 K C 1.318 177.857 176.600 -0.102 0.000 1.052 63 K CA 1.491 57.744 56.287 -0.057 0.000 0.932 63 K CB -0.990 31.493 32.500 -0.029 0.000 0.716 63 K HN 1.288 nan 8.250 nan 0.000 0.455 64 G N 0.756 109.439 108.800 -0.195 0.000 2.203 64 G HA2 -0.186 3.774 3.960 0.000 0.000 0.231 64 G HA3 -0.186 3.774 3.960 0.000 0.000 0.231 64 G C 0.432 175.277 174.900 -0.091 0.000 1.058 64 G CA 0.491 45.379 45.100 -0.354 0.000 0.781 64 G HN 0.300 nan 8.290 nan 0.000 0.496 65 L N -3.253 117.949 121.223 -0.035 0.000 2.749 65 L HA 0.683 5.023 4.340 0.000 0.000 0.242 65 L C 1.962 178.853 176.870 0.036 0.000 1.103 65 L CA 0.595 55.451 54.840 0.028 0.000 0.906 65 L CB -0.155 41.914 42.059 0.016 0.000 1.228 65 L HN 0.134 nan 8.230 nan 0.000 0.517 66 I N -0.970 119.608 120.570 0.014 0.000 3.081 66 I HA 0.197 4.367 4.170 0.000 0.000 0.274 66 I C 0.186 176.343 176.117 0.067 0.000 1.178 66 I CA 0.176 61.487 61.300 0.019 0.000 1.460 66 I CB 0.062 38.057 38.000 -0.009 0.000 1.137 66 I HN 0.281 nan 8.210 nan 0.000 0.443 67 H N 2.502 121.558 119.070 -0.024 0.000 3.179 67 H HA -0.216 4.340 4.556 0.000 0.000 0.273 67 H C 0.933 176.241 175.328 -0.033 0.000 0.741 67 H CA 0.953 56.987 56.048 -0.023 0.000 0.842 67 H CB -0.222 29.531 29.762 -0.016 0.000 1.456 67 H HN 0.448 nan 8.280 nan 0.000 0.294 68 K N 0.507 121.012 120.400 0.175 0.000 3.004 68 K HA -0.291 4.030 4.320 0.000 0.000 0.165 68 K C 1.267 177.885 176.600 0.030 0.000 0.948 68 K CA 1.711 58.065 56.287 0.112 0.000 0.428 68 K CB -1.280 31.293 32.500 0.122 0.000 0.735 68 K HN 0.706 nan 8.250 nan 0.000 0.723 69 N N 1.801 120.508 118.700 0.011 0.000 2.280 69 N HA 0.001 4.742 4.740 0.000 0.000 0.192 69 N C 1.174 176.645 175.510 -0.065 0.000 1.109 69 N CA 0.828 53.867 53.050 -0.019 0.000 0.855 69 N CB 0.453 38.934 38.487 -0.010 0.000 0.974 69 N HN 0.375 nan 8.380 nan 0.000 0.482 70 K N 1.282 121.630 120.400 -0.086 0.000 2.097 70 K HA 0.017 4.337 4.320 0.000 0.000 0.206 70 K C 1.899 178.299 176.600 -0.333 0.000 1.049 70 K CA 1.191 57.359 56.287 -0.197 0.000 0.933 70 K CB -0.083 32.326 32.500 -0.152 0.000 0.717 70 K HN 0.134 nan 8.250 nan 0.000 0.442 71 A N 1.032 123.750 122.820 -0.170 0.000 1.902 71 A HA -0.080 4.240 4.320 0.000 0.000 0.217 71 A C 2.351 179.902 177.584 -0.055 0.000 1.181 71 A CA 1.755 53.728 52.037 -0.106 0.000 0.623 71 A CB -0.891 18.083 19.000 -0.044 0.000 0.818 71 A HN 0.483 nan 8.150 nan 0.000 0.443 72 A N -0.107 122.687 122.820 -0.043 0.000 1.865 72 A HA -0.205 4.115 4.320 0.000 0.000 0.217 72 A C 2.220 179.819 177.584 0.025 0.000 1.191 72 A CA 1.626 53.665 52.037 0.002 0.000 0.623 72 A CB -0.577 18.424 19.000 0.001 0.000 0.826 72 A HN 0.524 nan 8.150 nan 0.000 0.444 73 R N -1.356 119.133 120.500 -0.017 0.000 2.139 73 R HA -0.181 4.159 4.340 0.000 0.000 0.243 73 R C 2.024 178.414 176.300 0.150 0.000 1.145 73 R CA 1.783 57.901 56.100 0.031 0.000 0.976 73 R CB -0.510 29.781 30.300 -0.016 0.000 0.866 73 R HN 0.804 nan 8.270 nan 0.000 0.449 74 H N 0.431 119.526 119.070 0.042 0.000 2.265 74 H HA -0.079 4.477 4.556 0.000 0.000 0.305 74 H C 2.295 177.684 175.328 0.101 0.000 1.054 74 H CA 1.333 57.412 56.048 0.051 0.000 1.296 74 H CB 0.059 29.828 29.762 0.011 0.000 1.395 74 H HN 0.135 nan 8.280 nan 0.000 0.502 75 K N 1.222 121.751 120.400 0.214 0.000 2.097 75 K HA -0.245 4.075 4.320 0.000 0.000 0.214 75 K C 2.335 179.165 176.600 0.383 0.000 1.052 75 K CA 1.581 58.021 56.287 0.255 0.000 0.932 75 K CB -0.499 32.082 32.500 0.135 0.000 0.716 75 K HN 0.218 nan 8.250 nan 0.000 0.455 76 A N 2.891 125.845 122.820 0.223 0.000 1.829 76 A HA -0.276 4.044 4.320 0.000 0.000 0.216 76 A C 2.095 179.766 177.584 0.144 0.000 1.207 76 A CA 2.031 54.162 52.037 0.158 0.000 0.622 76 A CB -1.327 17.736 19.000 0.104 0.000 0.846 76 A HN 0.746 nan 8.150 nan 0.000 0.447 77 N N -0.355 118.429 118.700 0.139 0.000 2.520 77 N HA -0.031 4.709 4.740 0.000 0.000 0.185 77 N C 1.526 177.106 175.510 0.116 0.000 1.068 77 N CA 0.972 54.090 53.050 0.112 0.000 0.911 77 N CB -0.293 38.257 38.487 0.105 0.000 0.961 77 N HN 0.509 nan 8.380 nan 0.000 0.446 78 L N 0.082 121.405 121.223 0.167 0.000 2.102 78 L HA -0.017 4.323 4.340 0.000 0.000 0.202 78 L C 2.419 179.355 176.870 0.110 0.000 1.076 78 L CA 0.904 55.845 54.840 0.168 0.000 0.761 78 L CB -0.759 41.450 42.059 0.251 0.000 0.921 78 L HN 0.210 nan 8.230 nan 0.000 0.444 79 T N 0.412 115.019 114.554 0.088 0.000 2.624 79 T HA -0.333 4.017 4.350 0.000 0.000 0.268 79 T C 2.002 176.661 174.700 -0.068 0.000 1.041 79 T CA 1.798 63.816 62.100 -0.136 0.000 1.159 79 T CB -0.382 68.410 68.868 -0.127 0.000 0.863 79 T HN 0.478 nan 8.240 nan 0.000 0.434 80 A N 1.168 123.985 122.820 -0.005 0.000 1.957 80 A HA -0.359 3.961 4.320 0.000 0.000 0.224 80 A C 2.170 179.747 177.584 -0.011 0.000 1.287 80 A CA 2.621 54.657 52.037 -0.000 0.000 0.682 80 A CB -0.748 18.266 19.000 0.025 0.000 0.833 80 A HN 0.742 nan 8.150 nan 0.000 0.482 81 Q N -1.428 118.369 119.800 -0.004 0.000 2.304 81 Q HA 0.095 4.435 4.340 0.000 0.000 0.204 81 Q C 2.042 178.028 176.000 -0.023 0.000 0.936 81 Q CA 0.748 56.549 55.803 -0.004 0.000 0.878 81 Q CB -0.375 28.373 28.738 0.018 0.000 0.983 81 Q HN 0.883 nan 8.270 nan 0.000 0.516 82 I N 1.207 121.754 120.570 -0.039 0.000 2.479 82 I HA -0.286 3.884 4.170 0.000 0.000 0.258 82 I C 0.827 176.900 176.117 -0.074 0.000 1.165 82 I CA 1.991 63.254 61.300 -0.063 0.000 1.422 82 I CB -0.445 37.484 38.000 -0.119 0.000 1.087 82 I HN 0.224 nan 8.210 nan 0.000 0.441 83 N N -1.377 117.279 118.700 -0.074 0.000 2.118 83 N HA 0.051 4.791 4.740 0.000 0.000 0.226 83 N C 1.251 176.737 175.510 -0.040 0.000 1.305 83 N CA -0.271 52.742 53.050 -0.062 0.000 0.890 83 N CB -0.329 38.109 38.487 -0.081 0.000 1.118 83 N HN 0.103 nan 8.380 nan 0.000 0.511 84 K N 0.621 121.002 120.400 -0.031 0.000 2.057 84 K HA 0.064 4.384 4.320 0.000 0.000 0.207 84 K C 0.715 177.306 176.600 -0.016 0.000 1.049 84 K CA 1.046 57.322 56.287 -0.018 0.000 0.931 84 K CB 0.001 32.496 32.500 -0.009 0.000 0.714 84 K HN 0.353 nan 8.250 nan 0.000 0.440 85 L N -1.429 119.784 121.223 -0.017 0.000 2.948 85 L HA 0.376 4.716 4.340 0.000 0.000 0.259 85 L C 0.287 177.146 176.870 -0.019 0.000 1.136 85 L CA 0.162 54.993 54.840 -0.015 0.000 0.959 85 L CB 0.592 42.645 42.059 -0.010 0.000 1.370 85 L HN 0.001 nan 8.230 nan 0.000 0.552 86 A N 0.000 122.805 122.820 -0.025 0.000 2.254 86 A HA 0.000 4.320 4.320 0.000 0.000 0.244 86 A CA 0.000 52.020 52.037 -0.027 0.000 0.836 86 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486