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 2o7k_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIVKVTDADF DSKVESGVQL VDFWATWCGP 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 0.000 177.559 177.584 -0.041 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 I N 1.761 122.297 120.570 -0.058 0.000 2.312 3 I HA 0.398 4.567 4.170 -0.001 0.000 0.290 3 I C 0.277 176.356 176.117 -0.063 0.000 1.008 3 I CA -0.829 60.428 61.300 -0.070 0.000 1.226 3 I CB 1.497 39.435 38.000 -0.102 0.000 1.371 3 I HN 0.513 nan 8.210 nan 0.000 0.468 4 V N 6.752 126.632 119.914 -0.056 0.000 2.583 4 V HA 0.446 4.566 4.120 -0.001 0.000 0.287 4 V C 0.609 176.679 176.094 -0.041 0.000 1.051 4 V CA -0.278 61.994 62.300 -0.046 0.000 1.010 4 V CB 1.169 32.962 31.823 -0.050 0.000 0.988 4 V HN 0.841 nan 8.190 nan 0.000 0.478 5 K N 4.838 125.228 120.400 -0.016 0.000 2.185 5 K HA 0.717 5.036 4.320 -0.001 0.000 0.271 5 K C -0.602 176.000 176.600 0.003 0.000 1.013 5 K CA 0.262 56.559 56.287 0.017 0.000 0.943 5 K CB 1.535 34.065 32.500 0.049 0.000 0.998 5 K HN 1.280 nan 8.250 nan 0.000 0.468 6 V N 1.194 121.119 119.914 0.019 0.000 3.007 6 V HA 0.842 4.961 4.120 -0.001 0.000 0.311 6 V C -0.189 175.945 176.094 0.067 0.000 1.120 6 V CA 0.520 62.835 62.300 0.024 0.000 0.980 6 V CB 2.429 34.247 31.823 -0.008 0.000 1.033 6 V HN 1.427 nan 8.190 nan 0.000 0.429 7 T N 0.408 115.013 114.554 0.085 0.000 2.831 7 T HA 0.447 4.796 4.350 -0.001 0.000 0.287 7 T C 0.291 175.051 174.700 0.100 0.000 1.070 7 T CA -0.344 61.798 62.100 0.070 0.000 1.010 7 T CB 1.570 70.463 68.868 0.042 0.000 1.264 7 T HN 0.521 nan 8.240 nan 0.000 0.532 8 D N 0.405 120.836 120.400 0.052 0.000 2.182 8 D HA -0.043 4.596 4.640 -0.001 0.000 0.201 8 D C 2.232 178.578 176.300 0.077 0.000 0.986 8 D CA 1.594 55.623 54.000 0.049 0.000 0.847 8 D CB -0.540 40.271 40.800 0.018 0.000 0.942 8 D HN 0.719 nan 8.370 nan 0.000 0.467 9 A N 1.360 124.216 122.820 0.060 0.000 1.969 9 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 9 A C 1.449 179.068 177.584 0.059 0.000 1.169 9 A CA 1.779 53.846 52.037 0.051 0.000 0.635 9 A CB -0.018 19.002 19.000 0.033 0.000 0.810 9 A HN 0.269 nan 8.150 nan 0.000 0.445 10 D N -2.940 117.502 120.400 0.071 0.000 2.540 10 D HA 0.061 4.700 4.640 -0.001 0.000 0.229 10 D C 0.995 177.325 176.300 0.050 0.000 1.250 10 D CA -0.427 53.601 54.000 0.046 0.000 0.817 10 D CB -0.744 40.063 40.800 0.011 0.000 1.060 10 D HN 0.243 nan 8.370 nan 0.000 0.508 11 F N 2.420 122.342 119.950 -0.046 0.000 2.069 11 F HA -0.253 4.272 4.527 -0.003 0.000 0.298 11 F C 1.747 177.493 175.800 -0.089 0.000 1.113 11 F CA 2.281 60.231 58.000 -0.084 0.000 1.214 11 F CB -0.270 38.699 39.000 -0.052 0.000 0.978 11 F HN -0.103 nan 8.300 nan 0.000 0.474 12 D N -1.301 119.191 120.400 0.154 0.000 2.221 12 D HA -0.180 4.459 4.640 -0.001 0.000 0.204 12 D C 2.429 178.699 176.300 -0.050 0.000 0.982 12 D CA 1.206 55.243 54.000 0.063 0.000 0.857 12 D CB -0.533 40.337 40.800 0.117 0.000 0.934 12 D HN 0.584 nan 8.370 nan 0.000 0.475 13 S N -0.326 115.339 115.700 -0.058 0.000 2.439 13 S HA -0.006 4.463 4.470 -0.001 0.000 0.224 13 S C 1.745 176.270 174.600 -0.126 0.000 1.029 13 S CA 0.399 58.558 58.200 -0.069 0.000 0.946 13 S CB -0.060 63.117 63.200 -0.038 0.000 0.797 13 S HN 0.098 nan 8.310 nan 0.000 0.504 14 K N 1.125 121.406 120.400 -0.198 0.000 2.167 14 K HA 0.280 4.599 4.320 -0.001 0.000 0.203 14 K C 0.125 176.523 176.600 -0.337 0.000 1.052 14 K CA 0.412 56.552 56.287 -0.246 0.000 0.956 14 K CB -0.024 32.316 32.500 -0.267 0.000 0.735 14 K HN 0.295 nan 8.250 nan 0.000 0.451 15 V N 1.017 120.634 119.914 -0.496 0.000 2.220 15 V HA 0.381 4.500 4.120 -0.001 0.000 0.265 15 V C 0.475 176.400 176.094 -0.282 0.000 1.078 15 V CA 0.409 62.381 62.300 -0.546 0.000 0.872 15 V CB 0.534 31.654 31.823 -1.172 0.000 1.121 15 V HN 0.356 nan 8.190 nan 0.000 0.460 16 E N 1.940 122.049 120.200 -0.151 0.000 2.614 16 E HA 0.292 4.641 4.350 -0.001 0.000 0.201 16 E C 0.690 177.276 176.600 -0.024 0.000 0.889 16 E CA 0.687 57.052 56.400 -0.058 0.000 1.564 16 E CB 0.837 30.508 29.700 -0.049 0.000 1.623 16 E HN 0.731 nan 8.360 nan 0.000 0.898 17 S N -0.919 114.759 115.700 -0.037 0.000 2.571 17 S HA 0.740 5.209 4.470 -0.001 0.000 0.284 17 S C 0.767 175.359 174.600 -0.014 0.000 1.128 17 S CA -0.063 58.128 58.200 -0.015 0.000 0.970 17 S CB 1.471 64.662 63.200 -0.014 0.000 1.039 17 S HN 1.903 nan 8.310 nan 0.000 0.485 18 G N 0.867 109.671 108.800 0.006 0.000 2.587 18 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.212 18 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.212 18 G C -1.049 173.864 174.900 0.022 0.000 1.327 18 G CA -0.444 44.663 45.100 0.012 0.000 0.898 18 G HN 1.606 nan 8.290 nan 0.000 0.551 19 V N 1.285 121.214 119.914 0.025 0.000 2.398 19 V HA 0.694 4.813 4.120 -0.001 0.000 0.286 19 V C 0.254 176.356 176.094 0.014 0.000 1.026 19 V CA -0.064 62.255 62.300 0.031 0.000 0.868 19 V CB 1.285 33.136 31.823 0.046 0.000 0.982 19 V HN 0.800 nan 8.190 nan 0.000 0.443 20 Q N 3.414 123.232 119.800 0.030 0.000 2.315 20 Q HA 0.586 4.925 4.340 -0.001 0.000 0.273 20 Q C -1.508 174.528 176.000 0.060 0.000 1.053 20 Q CA -0.723 55.083 55.803 0.006 0.000 0.817 20 Q CB 2.980 31.679 28.738 -0.064 0.000 1.326 20 Q HN 0.596 nan 8.270 nan 0.000 0.423 21 L N 2.515 123.746 121.223 0.012 0.000 2.272 21 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 21 L C -1.434 175.466 176.870 0.050 0.000 1.032 21 L CA -0.495 54.367 54.840 0.037 0.000 0.810 21 L CB 1.513 43.550 42.059 -0.036 0.000 1.205 21 L HN 0.492 nan 8.230 nan 0.000 0.422 22 V N 4.302 124.310 119.914 0.156 0.000 2.370 22 V HA 0.315 4.435 4.120 -0.001 0.000 0.283 22 V C -0.574 175.591 176.094 0.119 0.000 1.023 22 V CA -0.671 61.683 62.300 0.090 0.000 0.857 22 V CB 1.477 33.389 31.823 0.149 0.000 0.985 22 V HN 0.742 nan 8.190 nan 0.000 0.443 23 D N 4.220 124.630 120.400 0.018 0.000 2.359 23 D HA 0.361 5.000 4.640 -0.001 0.000 0.230 23 D C -0.793 175.580 176.300 0.120 0.000 1.118 23 D CA -0.198 53.865 54.000 0.105 0.000 0.844 23 D CB 0.511 41.328 40.800 0.027 0.000 1.059 23 D HN 0.262 nan 8.370 nan 0.000 0.493 24 F N 5.609 125.668 119.950 0.183 0.000 2.390 24 F HA 0.363 4.892 4.527 0.003 0.000 0.361 24 F C 0.198 176.106 175.800 0.181 0.000 1.124 24 F CA -0.679 57.419 58.000 0.163 0.000 1.149 24 F CB 0.324 39.380 39.000 0.093 0.000 1.160 24 F HN 0.336 nan 8.300 nan 0.000 0.501 25 W N 2.193 123.505 121.300 0.019 0.000 3.205 25 W HA 0.924 5.581 4.660 -0.004 0.000 0.336 25 W C -1.792 174.602 176.519 -0.207 0.000 1.171 25 W CA -1.959 55.326 57.345 -0.099 0.000 1.035 25 W CB 1.311 30.708 29.460 -0.105 0.000 1.500 25 W HN 0.610 nan 8.180 nan 0.000 0.602 26 A N 0.339 122.735 122.820 -0.706 0.000 2.605 26 A HA 0.461 4.781 4.320 -0.001 0.000 0.294 26 A C 0.490 177.589 177.584 -0.808 0.000 1.062 26 A CA 0.138 51.479 52.037 -1.161 0.000 0.682 26 A CB 0.761 18.888 19.000 -1.456 0.000 1.278 26 A HN 0.908 nan 8.150 nan 0.000 0.410 27 T N -1.313 112.857 114.554 -0.640 0.000 2.803 27 T HA -0.153 4.196 4.350 -0.001 0.000 0.269 27 T C 1.341 176.002 174.700 -0.065 0.000 1.052 27 T CA 2.036 64.070 62.100 -0.111 0.000 1.136 27 T CB -0.490 68.380 68.868 0.003 0.000 0.864 27 T HN 1.065 nan 8.240 nan 0.000 0.467 28 W N 0.539 121.862 121.300 0.038 0.000 3.180 28 W HA 0.421 5.083 4.660 0.002 0.000 0.254 28 W C 0.503 177.061 176.519 0.066 0.000 1.318 28 W CA -1.346 56.026 57.345 0.044 0.000 1.608 28 W CB -1.276 28.192 29.460 0.014 0.000 1.124 28 W HN 0.224 nan 8.180 nan 0.000 0.694 29 C N 3.830 122.960 119.300 -0.284 0.000 2.349 29 C HA 0.538 4.997 4.460 -0.001 0.000 0.348 29 C C 2.116 177.125 174.990 0.032 0.000 1.223 29 C CA 0.598 59.527 59.018 -0.148 0.000 1.746 29 C CB -0.178 27.335 27.740 -0.379 0.000 2.360 29 C HN 0.483 nan 8.230 nan 0.000 0.533 30 G N 6.449 115.307 108.800 0.097 0.000 2.414 30 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.215 30 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.215 30 G C -0.634 174.305 174.900 0.066 0.000 1.188 30 G CA 0.823 45.970 45.100 0.078 0.000 0.783 30 G HN 0.636 nan 8.290 nan 0.000 0.537 31 P HA 0.011 nan 4.420 nan 0.000 0.220 31 P C 1.670 179.055 177.300 0.143 0.000 1.148 31 P CA 0.704 63.870 63.100 0.111 0.000 0.803 31 P CB -0.052 31.729 31.700 0.135 0.000 0.782 32 C N -0.969 118.394 119.300 0.105 0.000 2.440 32 C HA -0.063 4.396 4.460 -0.001 0.000 0.278 32 C C 2.980 178.008 174.990 0.063 0.000 1.295 32 C CA 1.590 60.669 59.018 0.103 0.000 1.738 32 C CB -1.584 26.237 27.740 0.135 0.000 1.987 32 C HN 0.268 nan 8.230 nan 0.000 0.492 33 K N -0.083 120.350 120.400 0.056 0.000 2.147 33 K HA -0.095 4.224 4.320 -0.001 0.000 0.205 33 K C 1.605 178.222 176.600 0.029 0.000 1.049 33 K CA 1.884 58.184 56.287 0.021 0.000 0.936 33 K CB -0.624 31.895 32.500 0.030 0.000 0.722 33 K HN 0.442 nan 8.250 nan 0.000 0.446 34 M N 0.774 120.413 119.600 0.065 0.000 2.156 34 M HA 0.156 4.635 4.480 -0.001 0.000 0.264 34 M C 2.114 178.561 176.300 0.244 0.000 1.067 34 M CA 1.078 56.428 55.300 0.084 0.000 1.131 34 M CB -0.065 32.518 32.600 -0.028 0.000 1.368 34 M HN 0.538 nan 8.290 nan 0.000 0.416 35 I N -2.965 117.773 120.570 0.279 0.000 3.059 35 I HA 0.131 4.300 4.170 -0.001 0.000 0.270 35 I C 2.010 178.152 176.117 0.042 0.000 1.238 35 I CA 0.776 62.192 61.300 0.194 0.000 1.478 35 I CB -0.831 37.210 38.000 0.069 0.000 1.097 35 I HN 0.109 nan 8.210 nan 0.000 0.455 36 A N 3.362 126.178 122.820 -0.006 0.000 1.884 36 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 36 A C 0.580 178.124 177.584 -0.066 0.000 1.197 36 A CA 2.358 54.338 52.037 -0.095 0.000 0.637 36 A CB -2.245 16.665 19.000 -0.150 0.000 0.827 36 A HN 0.484 nan 8.150 nan 0.000 0.450 37 P HA -0.084 nan 4.420 nan 0.000 0.218 37 P C 1.512 178.810 177.300 -0.002 0.000 1.149 37 P CA 1.554 64.646 63.100 -0.014 0.000 0.817 37 P CB -0.235 31.470 31.700 0.007 0.000 0.785 38 V N 0.276 120.199 119.914 0.016 0.000 2.427 38 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 38 V C 2.801 178.878 176.094 -0.028 0.000 1.051 38 V CA 1.421 63.722 62.300 0.003 0.000 1.048 38 V CB -1.117 30.700 31.823 -0.011 0.000 0.666 38 V HN 0.026 nan 8.190 nan 0.000 0.456 39 L N -0.465 120.730 121.223 -0.047 0.000 2.109 39 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 39 L C 2.552 179.393 176.870 -0.048 0.000 1.086 39 L CA 1.406 56.209 54.840 -0.062 0.000 0.760 39 L CB -0.566 41.441 42.059 -0.086 0.000 0.910 39 L HN 0.352 nan 8.230 nan 0.000 0.437 40 E N 0.227 120.398 120.200 -0.049 0.000 2.110 40 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 40 E C 2.359 178.951 176.600 -0.013 0.000 0.988 40 E CA 1.485 57.862 56.400 -0.040 0.000 0.804 40 E CB -0.051 29.622 29.700 -0.046 0.000 0.745 40 E HN 0.626 nan 8.360 nan 0.000 0.458 41 E N 1.168 121.366 120.200 -0.003 0.000 2.046 41 E HA -0.127 4.222 4.350 -0.001 0.000 0.190 41 E C 1.886 178.512 176.600 0.043 0.000 0.982 41 E CA 1.057 57.466 56.400 0.016 0.000 0.800 41 E CB -0.872 28.838 29.700 0.017 0.000 0.756 41 E HN 0.127 nan 8.360 nan 0.000 0.449 42 L N 0.676 121.923 121.223 0.041 0.000 2.042 42 L HA -0.005 4.334 4.340 -0.001 0.000 0.210 42 L C 2.788 179.736 176.870 0.131 0.000 1.076 42 L CA 2.348 57.240 54.840 0.086 0.000 0.749 42 L CB -0.767 41.287 42.059 -0.009 0.000 0.893 42 L HN 0.371 nan 8.230 nan 0.000 0.432 43 A N -0.539 122.312 122.820 0.051 0.000 1.883 43 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 43 A C 2.468 180.102 177.584 0.084 0.000 1.186 43 A CA 2.175 54.242 52.037 0.050 0.000 0.624 43 A CB -1.263 17.737 19.000 0.001 0.000 0.822 43 A HN 0.589 nan 8.150 nan 0.000 0.444 44 A N -0.077 122.778 122.820 0.058 0.000 1.902 44 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 44 A C 1.691 179.301 177.584 0.044 0.000 1.181 44 A CA 1.738 53.798 52.037 0.039 0.000 0.623 44 A CB -0.597 18.413 19.000 0.018 0.000 0.818 44 A HN 0.505 nan 8.150 nan 0.000 0.443 45 D N -1.815 118.633 120.400 0.081 0.000 2.309 45 D HA -0.104 4.536 4.640 -0.001 0.000 0.212 45 D C 0.175 176.379 176.300 -0.159 0.000 0.968 45 D CA 1.117 55.115 54.000 -0.004 0.000 0.882 45 D CB -0.107 40.729 40.800 0.061 0.000 0.918 45 D HN 0.652 nan 8.370 nan 0.000 0.503 46 Y N -0.005 120.287 120.300 -0.014 0.000 2.682 46 Y HA 0.223 4.771 4.550 -0.003 0.000 0.251 46 Y C 0.931 176.824 175.900 -0.013 0.000 1.172 46 Y CA -0.393 57.700 58.100 -0.011 0.000 1.186 46 Y CB -0.217 38.238 38.460 -0.008 0.000 1.216 46 Y HN -0.194 nan 8.280 nan 0.000 0.540 47 E N 0.667 120.913 120.200 0.077 0.000 2.558 47 E HA 0.352 4.701 4.350 -0.001 0.000 0.255 47 E C 1.506 178.122 176.600 0.027 0.000 0.968 47 E CA 0.691 57.116 56.400 0.041 0.000 0.939 47 E CB -0.570 29.138 29.700 0.013 0.000 0.921 47 E HN 0.847 nan 8.360 nan 0.000 0.477 48 G N 0.654 109.472 108.800 0.029 0.000 2.234 48 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 48 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 48 G C 1.316 176.238 174.900 0.035 0.000 0.987 48 G CA 1.456 46.568 45.100 0.020 0.000 0.625 48 G HN 1.611 nan 8.290 nan 0.000 0.532 49 K N -0.997 119.446 120.400 0.073 0.000 2.273 49 K HA 0.879 5.198 4.320 -0.001 0.000 0.206 49 K C 1.126 177.802 176.600 0.127 0.000 1.072 49 K CA 2.137 58.490 56.287 0.111 0.000 0.953 49 K CB 0.165 32.765 32.500 0.167 0.000 1.043 49 K HN 2.145 nan 8.250 nan 0.000 0.477 50 A N 1.197 124.102 122.820 0.143 0.000 2.539 50 A HA 0.626 4.945 4.320 -0.001 0.000 0.296 50 A C -2.016 175.586 177.584 0.029 0.000 1.073 50 A CA -0.561 51.515 52.037 0.065 0.000 0.700 50 A CB 1.382 20.392 19.000 0.015 0.000 1.296 50 A HN 0.238 nan 8.150 nan 0.000 0.405 51 D N 0.812 121.206 120.400 -0.011 0.000 2.163 51 D HA 0.578 5.217 4.640 -0.001 0.000 0.248 51 D C -0.612 175.658 176.300 -0.051 0.000 1.035 51 D CA 0.229 54.209 54.000 -0.033 0.000 0.872 51 D CB 1.499 42.265 40.800 -0.056 0.000 1.183 51 D HN 0.404 nan 8.370 nan 0.000 0.445 52 I N 2.335 122.873 120.570 -0.054 0.000 2.389 52 I HA 0.300 4.470 4.170 -0.001 0.000 0.288 52 I C -0.382 175.690 176.117 -0.074 0.000 0.999 52 I CA -0.631 60.631 61.300 -0.063 0.000 1.129 52 I CB 1.027 38.989 38.000 -0.063 0.000 1.288 52 I HN 0.061 nan 8.210 nan 0.000 0.444 53 L N 5.938 127.111 121.223 -0.083 0.000 2.319 53 L HA 0.614 4.953 4.340 -0.001 0.000 0.267 53 L C -0.376 176.448 176.870 -0.077 0.000 1.011 53 L CA -0.975 53.809 54.840 -0.093 0.000 0.818 53 L CB 1.956 43.931 42.059 -0.142 0.000 1.316 53 L HN 0.466 nan 8.230 nan 0.000 0.432 54 K N 2.034 122.405 120.400 -0.049 0.000 2.345 54 K HA 0.650 4.969 4.320 -0.001 0.000 0.255 54 K C -1.539 175.126 176.600 0.109 0.000 0.934 54 K CA -0.605 55.694 56.287 0.020 0.000 0.801 54 K CB 2.638 35.110 32.500 -0.047 0.000 1.137 54 K HN 0.405 nan 8.250 nan 0.000 0.424 55 L N 3.283 124.574 121.223 0.114 0.000 2.406 55 L HA 0.281 4.620 4.340 -0.001 0.000 0.270 55 L C -0.924 175.896 176.870 -0.082 0.000 0.982 55 L CA -0.571 54.255 54.840 -0.025 0.000 0.843 55 L CB 1.336 43.210 42.059 -0.307 0.000 1.225 55 L HN 0.593 nan 8.230 nan 0.000 0.412 56 D N 3.776 124.066 120.400 -0.183 0.000 2.363 56 D HA -0.010 4.629 4.640 -0.001 0.000 0.263 56 D C 1.316 177.428 176.300 -0.314 0.000 1.258 56 D CA 0.151 53.773 54.000 -0.630 0.000 0.907 56 D CB 1.702 42.174 40.800 -0.546 0.000 1.107 56 D HN 0.527 nan 8.370 nan 0.000 0.495 57 V N 1.806 121.564 119.914 -0.259 0.000 2.759 57 V HA -0.145 3.974 4.120 -0.001 0.000 0.256 57 V C 1.392 177.481 176.094 -0.010 0.000 1.080 57 V CA 1.211 63.493 62.300 -0.031 0.000 1.101 57 V CB -0.174 31.702 31.823 0.089 0.000 0.698 57 V HN 0.349 nan 8.190 nan 0.000 0.477 58 D N 0.739 121.108 120.400 -0.052 0.000 2.123 58 D HA -0.087 4.553 4.640 -0.001 0.000 0.200 58 D C 2.213 178.505 176.300 -0.013 0.000 0.976 58 D CA 1.655 55.668 54.000 0.022 0.000 0.831 58 D CB -0.050 40.787 40.800 0.062 0.000 0.974 58 D HN 0.613 nan 8.370 nan 0.000 0.469 59 E N 0.352 120.518 120.200 -0.057 0.000 2.478 59 E HA 0.064 4.413 4.350 -0.001 0.000 0.194 59 E C 0.329 176.916 176.600 -0.021 0.000 1.045 59 E CA 0.026 56.405 56.400 -0.035 0.000 0.868 59 E CB -0.009 29.665 29.700 -0.043 0.000 0.885 59 E HN 0.317 nan 8.360 nan 0.000 0.505 60 N N 0.427 119.113 118.700 -0.023 0.000 2.703 60 N HA 0.114 4.854 4.740 -0.001 0.000 0.283 60 N C -2.287 173.231 175.510 0.013 0.000 1.851 60 N CA -0.872 52.173 53.050 -0.007 0.000 0.826 60 N CB 1.604 40.080 38.487 -0.018 0.000 1.239 60 N HN 0.231 nan 8.380 nan 0.000 0.495 61 P HA -0.085 nan 4.420 nan 0.000 0.218 61 P C 1.273 178.586 177.300 0.022 0.000 1.149 61 P CA 1.028 64.145 63.100 0.029 0.000 0.817 61 P CB 0.534 32.246 31.700 0.019 0.000 0.785 62 S N 0.064 115.767 115.700 0.006 0.000 2.353 62 S HA -0.123 4.346 4.470 -0.001 0.000 0.222 62 S C 2.097 176.688 174.600 -0.015 0.000 1.035 62 S CA 2.176 60.370 58.200 -0.009 0.000 1.025 62 S CB -1.425 61.768 63.200 -0.012 0.000 0.902 62 S HN 0.297 nan 8.310 nan 0.000 0.440 63 T N 2.234 116.777 114.554 -0.019 0.000 2.788 63 T HA -0.004 4.345 4.350 -0.001 0.000 0.268 63 T C 2.083 176.882 174.700 0.164 0.000 1.044 63 T CA 1.131 63.214 62.100 -0.029 0.000 1.139 63 T CB -0.455 68.257 68.868 -0.260 0.000 0.867 63 T HN 0.455 nan 8.240 nan 0.000 0.454 64 A N 1.329 124.256 122.820 0.178 0.000 1.930 64 A HA 0.208 4.528 4.320 -0.001 0.000 0.217 64 A C 2.613 180.224 177.584 0.043 0.000 1.175 64 A CA 1.693 53.838 52.037 0.179 0.000 0.627 64 A CB -0.968 18.133 19.000 0.169 0.000 0.815 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 A N -0.117 122.713 122.820 0.017 0.000 1.873 65 A HA -0.123 4.196 4.320 -0.001 0.000 0.215 65 A C 2.121 179.660 177.584 -0.074 0.000 1.186 65 A CA 1.867 53.889 52.037 -0.026 0.000 0.616 65 A CB -0.474 18.510 19.000 -0.026 0.000 0.823 65 A HN 0.538 nan 8.150 nan 0.000 0.442 66 K N -1.398 118.932 120.400 -0.117 0.000 2.074 66 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 66 K C 0.656 176.995 176.600 -0.434 0.000 1.048 66 K CA 1.782 57.894 56.287 -0.291 0.000 0.926 66 K CB -0.289 31.970 32.500 -0.402 0.000 0.713 66 K HN 0.575 nan 8.250 nan 0.000 0.444 67 Y N 1.405 121.680 120.300 -0.042 0.000 2.583 67 Y HA 0.152 4.702 4.550 -0.001 0.000 0.294 67 Y C -0.311 175.507 175.900 -0.137 0.000 1.170 67 Y CA -0.340 57.722 58.100 -0.064 0.000 1.265 67 Y CB 0.452 38.897 38.460 -0.026 0.000 1.119 67 Y HN 0.085 nan 8.280 nan 0.000 0.522 68 E N -1.000 119.171 120.200 -0.048 0.000 2.440 68 E HA -0.191 4.158 4.350 -0.001 0.000 0.246 68 E C -0.598 175.950 176.600 -0.087 0.000 1.165 68 E CA 0.421 56.786 56.400 -0.058 0.000 0.726 68 E CB -1.802 27.870 29.700 -0.046 0.000 1.271 68 E HN 0.146 nan 8.360 nan 0.000 0.397 69 V N 1.882 121.713 119.914 -0.138 0.000 2.381 69 V HA -0.011 4.108 4.120 -0.001 0.000 0.257 69 V C 1.630 177.684 176.094 -0.068 0.000 1.057 69 V CA 0.204 62.388 62.300 -0.194 0.000 1.013 69 V CB 0.632 32.218 31.823 -0.396 0.000 1.069 69 V HN 0.207 nan 8.190 nan 0.000 0.484 70 M N 2.744 122.322 119.600 -0.038 0.000 2.398 70 M HA 0.248 4.728 4.480 -0.001 0.000 0.261 70 M C 1.219 177.546 176.300 0.046 0.000 1.125 70 M CA 0.824 56.127 55.300 0.006 0.000 1.183 70 M CB -0.762 31.838 32.600 0.000 0.000 1.322 70 M HN 0.635 nan 8.290 nan 0.000 0.467 71 S N 1.508 117.234 115.700 0.043 0.000 2.578 71 S HA 0.836 5.306 4.470 -0.001 0.000 0.301 71 S C -0.089 174.563 174.600 0.088 0.000 1.091 71 S CA -0.885 57.366 58.200 0.085 0.000 1.032 71 S CB 1.314 64.556 63.200 0.070 0.000 1.064 71 S HN 0.351 nan 8.310 nan 0.000 0.508 72 I N -0.986 119.659 120.570 0.125 0.000 2.828 72 I HA 0.737 4.906 4.170 -0.001 0.000 0.302 72 I C -2.842 173.337 176.117 0.102 0.000 1.101 72 I CA -2.626 58.737 61.300 0.105 0.000 1.031 72 I CB 2.302 40.348 38.000 0.077 0.000 1.231 72 I HN 0.326 nan 8.210 nan 0.000 0.427 73 P HA 0.198 nan 4.420 nan 0.000 0.271 73 P C -0.688 176.677 177.300 0.108 0.000 1.216 73 P CA 0.208 63.380 63.100 0.120 0.000 0.776 73 P CB 1.136 32.907 31.700 0.120 0.000 0.881 74 T N 3.082 117.721 114.554 0.142 0.000 2.886 74 T HA 0.538 4.887 4.350 -0.001 0.000 0.292 74 T C -0.350 174.471 174.700 0.201 0.000 1.012 74 T CA -0.438 61.720 62.100 0.096 0.000 0.982 74 T CB 0.813 69.667 68.868 -0.023 0.000 1.018 74 T HN 0.227 nan 8.240 nan 0.000 0.451 75 L N 3.868 125.172 121.223 0.135 0.000 2.356 75 L HA 0.663 5.003 4.340 -0.001 0.000 0.277 75 L C -0.788 176.156 176.870 0.123 0.000 0.996 75 L CA -0.850 54.094 54.840 0.172 0.000 0.822 75 L CB 1.774 43.878 42.059 0.074 0.000 1.256 75 L HN 0.488 nan 8.230 nan 0.000 0.413 76 I N 3.188 123.885 120.570 0.212 0.000 2.465 76 I HA 0.380 4.549 4.170 -0.001 0.000 0.291 76 I C -0.466 175.663 176.117 0.020 0.000 1.014 76 I CA -0.955 60.373 61.300 0.046 0.000 1.093 76 I CB 2.500 40.505 38.000 0.008 0.000 1.267 76 I HN 0.195 nan 8.210 nan 0.000 0.431 77 V N 6.546 126.370 119.914 -0.151 0.000 2.406 77 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 77 V C -0.349 175.570 176.094 -0.291 0.000 1.043 77 V CA -0.220 61.999 62.300 -0.136 0.000 0.915 77 V CB 0.690 32.401 31.823 -0.187 0.000 0.988 77 V HN 0.344 nan 8.190 nan 0.000 0.466 78 F N 4.166 124.049 119.950 -0.113 0.000 2.422 78 F HA 0.611 5.138 4.527 0.000 0.000 0.333 78 F C 0.465 176.203 175.800 -0.103 0.000 1.095 78 F CA -0.604 57.334 58.000 -0.103 0.000 1.038 78 F CB 1.549 40.489 39.000 -0.100 0.000 1.156 78 F HN 0.186 nan 8.300 nan 0.000 0.483 79 K N 2.894 123.331 120.400 0.062 0.000 2.604 79 K HA 0.165 4.484 4.320 -0.001 0.000 0.247 79 K C -0.998 175.641 176.600 0.066 0.000 0.956 79 K CA -0.400 55.906 56.287 0.031 0.000 0.896 79 K CB 0.864 33.347 32.500 -0.028 0.000 1.131 79 K HN 0.680 nan 8.250 nan 0.000 0.440 80 D N 3.062 123.498 120.400 0.060 0.000 2.735 80 D HA -0.208 4.431 4.640 -0.001 0.000 0.235 80 D C 0.715 177.064 176.300 0.081 0.000 1.175 80 D CA 1.706 55.738 54.000 0.052 0.000 0.683 80 D CB -0.783 40.042 40.800 0.042 0.000 1.008 80 D HN 1.046 nan 8.370 nan 0.000 0.416 81 G N -0.517 108.349 108.800 0.110 0.000 2.184 81 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.264 81 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.264 81 G C 0.173 175.263 174.900 0.317 0.000 0.975 81 G CA 0.454 45.652 45.100 0.164 0.000 0.642 81 G HN 0.434 nan 8.290 nan 0.000 0.536 82 Q N 0.538 120.495 119.800 0.263 0.000 2.337 82 Q HA 0.434 4.773 4.340 -0.001 0.000 0.266 82 Q C -2.596 173.406 176.000 0.003 0.000 1.023 82 Q CA -1.976 53.946 55.803 0.197 0.000 0.829 82 Q CB 2.777 31.571 28.738 0.094 0.000 1.306 82 Q HN 0.308 nan 8.270 nan 0.000 0.449 83 P HA 0.017 nan 4.420 nan 0.000 0.276 83 P C 0.473 177.577 177.300 -0.328 0.000 1.243 83 P CA 0.070 62.787 63.100 -0.638 0.000 0.768 83 P CB 0.923 32.301 31.700 -0.536 0.000 0.856 84 V N -0.616 119.070 119.914 -0.379 0.000 3.612 84 V HA 0.438 4.557 4.120 -0.001 0.000 0.268 84 V C 0.235 176.165 176.094 -0.274 0.000 1.365 84 V CA 0.539 62.657 62.300 -0.303 0.000 1.044 84 V CB 0.307 31.879 31.823 -0.420 0.000 0.820 84 V HN 0.306 nan 8.190 nan 0.000 0.444 85 D N 0.207 120.430 120.400 -0.295 0.000 2.609 85 D HA 0.500 5.139 4.640 -0.001 0.000 0.239 85 D C -1.603 174.617 176.300 -0.133 0.000 1.229 85 D CA -0.371 53.544 54.000 -0.141 0.000 0.808 85 D CB 3.237 44.017 40.800 -0.033 0.000 1.448 85 D HN 0.293 nan 8.370 nan 0.000 0.433 86 K N 1.193 121.552 120.400 -0.068 0.000 2.501 86 K HA 0.593 4.912 4.320 -0.001 0.000 0.252 86 K C -1.890 174.693 176.600 -0.027 0.000 0.934 86 K CA -0.644 55.608 56.287 -0.058 0.000 0.797 86 K CB 1.848 34.308 32.500 -0.067 0.000 1.270 86 K HN 0.139 nan 8.250 nan 0.000 0.431 87 V N 3.786 123.690 119.914 -0.016 0.000 2.588 87 V HA 0.481 4.600 4.120 -0.001 0.000 0.304 87 V C -0.713 175.381 176.094 -0.000 0.000 1.042 87 V CA -0.874 61.419 62.300 -0.011 0.000 0.877 87 V CB 1.839 33.650 31.823 -0.020 0.000 0.996 87 V HN 0.547 nan 8.190 nan 0.000 0.425 88 V N 3.077 122.993 119.914 0.003 0.000 2.715 88 V HA 0.984 5.104 4.120 -0.001 0.000 0.310 88 V C 0.641 176.755 176.094 0.033 0.000 1.054 88 V CA 0.324 62.636 62.300 0.020 0.000 0.928 88 V CB 1.317 33.151 31.823 0.019 0.000 1.007 88 V HN 1.413 nan 8.190 nan 0.000 0.437 89 G N 2.522 111.357 108.800 0.059 0.000 2.855 89 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.352 89 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.352 89 G C -0.606 174.352 174.900 0.096 0.000 1.415 89 G CA -0.106 45.050 45.100 0.094 0.000 0.871 89 G HN 1.204 nan 8.290 nan 0.000 0.543 90 F N 1.265 121.232 119.950 0.028 0.000 2.602 90 F HA 0.495 5.020 4.527 -0.003 0.000 0.367 90 F C 0.634 176.444 175.800 0.018 0.000 1.126 90 F CA 0.504 58.517 58.000 0.022 0.000 1.321 90 F CB 0.639 39.651 39.000 0.020 0.000 1.094 90 F HN 0.552 nan 8.300 nan 0.000 0.594 91 Q N 6.263 125.415 119.800 -1.080 0.000 2.345 91 Q HA 0.368 4.708 4.340 -0.001 0.000 0.275 91 Q C -2.624 172.850 176.000 -0.877 0.000 1.063 91 Q CA -1.995 53.390 55.803 -0.697 0.000 0.819 91 Q CB 1.930 30.473 28.738 -0.325 0.000 1.356 91 Q HN 0.390 nan 8.270 nan 0.000 0.418 92 P HA 0.067 nan 4.420 nan 0.000 0.274 92 P C 0.690 177.900 177.300 -0.150 0.000 1.231 92 P CA -0.233 62.748 63.100 -0.198 0.000 0.790 92 P CB 0.945 32.629 31.700 -0.027 0.000 0.951 93 K N 1.909 122.263 120.400 -0.078 0.000 2.113 93 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 93 K C 2.177 178.764 176.600 -0.022 0.000 1.047 93 K CA 2.394 58.654 56.287 -0.044 0.000 0.928 93 K CB -1.425 31.075 32.500 0.001 0.000 0.716 93 K HN 0.651 nan 8.250 nan 0.000 0.446 94 E N 1.065 121.260 120.200 -0.009 0.000 2.085 94 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 94 E C 1.936 178.530 176.600 -0.009 0.000 0.994 94 E CA 1.805 58.208 56.400 0.004 0.000 0.801 94 E CB -0.901 28.804 29.700 0.008 0.000 0.743 94 E HN 0.713 nan 8.360 nan 0.000 0.453 95 N N -0.110 118.569 118.700 -0.035 0.000 2.270 95 N HA 0.005 4.744 4.740 -0.001 0.000 0.181 95 N C 2.023 177.501 175.510 -0.052 0.000 1.016 95 N CA 1.206 54.231 53.050 -0.042 0.000 0.870 95 N CB 0.020 38.472 38.487 -0.059 0.000 0.979 95 N HN 0.418 nan 8.380 nan 0.000 0.431 96 L N 0.655 121.833 121.223 -0.074 0.000 2.095 96 L HA 0.012 4.351 4.340 -0.001 0.000 0.204 96 L C 2.524 179.340 176.870 -0.091 0.000 1.080 96 L CA 0.685 55.472 54.840 -0.089 0.000 0.759 96 L CB -0.471 41.519 42.059 -0.116 0.000 0.914 96 L HN 0.058 nan 8.230 nan 0.000 0.439 97 A N 0.497 123.289 122.820 -0.048 0.000 1.902 97 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 97 A C 2.412 180.017 177.584 0.035 0.000 1.181 97 A CA 2.100 54.145 52.037 0.013 0.000 0.623 97 A CB -0.831 18.271 19.000 0.171 0.000 0.818 97 A HN 0.438 nan 8.150 nan 0.000 0.443 98 E N -0.560 119.650 120.200 0.017 0.000 2.038 98 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 98 E C 2.057 178.650 176.600 -0.012 0.000 1.000 98 E CA 1.745 58.150 56.400 0.009 0.000 0.803 98 E CB -1.342 28.356 29.700 -0.004 0.000 0.750 98 E HN 0.428 nan 8.360 nan 0.000 0.448 99 V N 0.820 120.723 119.914 -0.017 0.000 2.392 99 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 99 V C 2.725 178.850 176.094 0.051 0.000 1.059 99 V CA 1.899 64.204 62.300 0.009 0.000 1.051 99 V CB -0.474 31.359 31.823 0.017 0.000 0.658 99 V HN 0.521 nan 8.190 nan 0.000 0.455 100 L N -0.455 120.759 121.223 -0.014 0.000 2.044 100 L HA -0.130 4.209 4.340 -0.001 0.000 0.205 100 L C 2.425 179.324 176.870 0.049 0.000 1.075 100 L CA 1.523 56.352 54.840 -0.019 0.000 0.747 100 L CB -0.749 41.138 42.059 -0.288 0.000 0.903 100 L HN 0.331 nan 8.230 nan 0.000 0.435 101 D N -0.336 120.102 120.400 0.063 0.000 2.182 101 D HA -0.202 4.437 4.640 -0.001 0.000 0.201 101 D C 2.133 178.420 176.300 -0.022 0.000 0.986 101 D CA 1.118 55.164 54.000 0.076 0.000 0.847 101 D CB -0.141 40.708 40.800 0.081 0.000 0.942 101 D HN 0.048 nan 8.370 nan 0.000 0.467 102 K N 0.451 120.778 120.400 -0.122 0.000 2.515 102 K HA -0.097 4.222 4.320 -0.001 0.000 0.196 102 K C 1.064 177.354 176.600 -0.515 0.000 1.038 102 K CA 0.761 56.860 56.287 -0.313 0.000 0.967 102 K CB -0.428 31.825 32.500 -0.412 0.000 0.780 102 K HN 0.459 nan 8.250 nan 0.000 0.483 103 H N -1.539 117.536 119.070 0.008 0.000 3.233 103 H HA 0.377 4.932 4.556 -0.001 0.000 0.263 103 H C 0.353 175.693 175.328 0.020 0.000 1.168 103 H CA -0.226 55.827 56.048 0.007 0.000 1.159 103 H CB 0.288 30.047 29.762 -0.006 0.000 1.593 103 H HN 0.193 nan 8.280 nan 0.000 0.580 104 L N 0.000 121.284 121.223 0.101 0.000 2.949 104 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 104 L CA 0.000 54.894 54.840 0.091 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