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 2fhz_1_B DATA FIRST_RESID 12 DATA SEQUENCE LKIDQKIRGQ MPERGWTEDD IKNTVSNGAT GTSFDKRSPK KTPPDYLGRN DATA SEQUENCE DPATVYGSPG KYVVVNDRTG EVTQISDKTD PGWVDDSRIQ WGN 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.836 176.870 -0.057 0.000 1.165 12 L CA 0.000 54.799 54.840 -0.069 0.000 0.813 12 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 13 K N 3.310 123.677 120.400 -0.056 0.000 2.376 13 K HA 0.732 5.054 4.320 0.004 0.000 0.257 13 K C -1.230 175.336 176.600 -0.057 0.000 0.939 13 K CA -0.531 55.726 56.287 -0.050 0.000 0.809 13 K CB 2.615 35.090 32.500 -0.043 0.000 1.121 13 K HN 0.383 nan 8.250 nan 0.000 0.425 14 I N 3.604 124.142 120.570 -0.055 0.000 2.411 14 I HA 0.100 4.272 4.170 0.004 0.000 0.284 14 I C -0.194 175.895 176.117 -0.048 0.000 1.012 14 I CA -0.920 60.344 61.300 -0.060 0.000 1.119 14 I CB 1.367 39.328 38.000 -0.065 0.000 1.261 14 I HN 0.688 nan 8.210 nan 0.000 0.448 15 D N 4.214 124.586 120.400 -0.047 0.000 2.414 15 D HA 0.071 4.713 4.640 0.004 0.000 0.251 15 D C 0.794 177.073 176.300 -0.035 0.000 1.252 15 D CA -0.318 53.659 54.000 -0.039 0.000 0.999 15 D CB 0.710 41.487 40.800 -0.038 0.000 1.093 15 D HN 0.459 nan 8.370 nan 0.000 0.515 16 Q N -0.841 118.941 119.800 -0.029 0.000 2.135 16 Q HA -0.216 4.126 4.340 0.004 0.000 0.204 16 Q C 1.909 177.896 176.000 -0.021 0.000 0.981 16 Q CA 1.473 57.262 55.803 -0.023 0.000 0.856 16 Q CB -0.177 28.549 28.738 -0.020 0.000 0.902 16 Q HN 0.556 nan 8.270 nan 0.000 0.425 17 K N 0.678 121.065 120.400 -0.022 0.000 1.985 17 K HA -0.182 4.140 4.320 0.004 0.000 0.210 17 K C 1.985 178.572 176.600 -0.022 0.000 1.047 17 K CA 1.286 57.563 56.287 -0.016 0.000 0.932 17 K CB -0.022 32.470 32.500 -0.013 0.000 0.716 17 K HN 0.091 nan 8.250 nan 0.000 0.439 18 I N 1.497 122.044 120.570 -0.037 0.000 2.226 18 I HA -0.229 3.943 4.170 0.004 0.000 0.245 18 I C 2.565 178.650 176.117 -0.052 0.000 1.100 18 I CA 1.260 62.524 61.300 -0.059 0.000 1.374 18 I CB -1.137 36.812 38.000 -0.086 0.000 1.057 18 I HN 0.272 nan 8.210 nan 0.000 0.413 19 R N 1.557 122.033 120.500 -0.039 0.000 2.091 19 R HA -0.130 4.213 4.340 0.004 0.000 0.238 19 R C 2.297 178.590 176.300 -0.012 0.000 1.136 19 R CA 1.844 57.929 56.100 -0.026 0.000 0.959 19 R CB -1.126 29.160 30.300 -0.022 0.000 0.856 19 R HN 0.358 nan 8.270 nan 0.000 0.437 20 G N -0.566 108.228 108.800 -0.010 0.000 2.421 20 G HA2 -0.219 3.743 3.960 0.004 0.000 0.217 20 G HA3 -0.219 3.743 3.960 0.004 0.000 0.217 20 G C 1.181 176.085 174.900 0.006 0.000 1.143 20 G CA 0.441 45.540 45.100 -0.001 0.000 0.784 20 G HN 0.435 nan 8.290 nan 0.000 0.541 21 Q N -0.519 119.281 119.800 -0.000 0.000 2.187 21 Q HA 0.096 4.438 4.340 0.004 0.000 0.199 21 Q C 2.589 178.606 176.000 0.029 0.000 0.957 21 Q CA 0.584 56.392 55.803 0.008 0.000 0.857 21 Q CB -0.205 28.527 28.738 -0.010 0.000 0.929 21 Q HN 0.450 nan 8.270 nan 0.000 0.453 22 M N 1.138 120.753 119.600 0.025 0.000 2.226 22 M HA -0.210 4.272 4.480 0.004 0.000 0.257 22 M C -0.758 175.608 176.300 0.109 0.000 1.070 22 M CA 2.294 57.646 55.300 0.088 0.000 1.087 22 M CB -1.403 31.231 32.600 0.058 0.000 1.278 22 M HN 0.102 nan 8.290 nan 0.000 0.426 23 P HA -0.138 nan 4.420 nan 0.000 0.223 23 P C 0.612 177.928 177.300 0.025 0.000 1.151 23 P CA 1.368 64.491 63.100 0.037 0.000 0.787 23 P CB -0.181 31.532 31.700 0.022 0.000 0.788 24 E N -0.259 119.959 120.200 0.031 0.000 2.442 24 E HA 0.043 4.395 4.350 0.004 0.000 0.195 24 E C 1.551 178.161 176.600 0.017 0.000 1.030 24 E CA 0.334 56.746 56.400 0.021 0.000 0.869 24 E CB 0.106 29.820 29.700 0.024 0.000 0.857 24 E HN 0.395 nan 8.360 nan 0.000 0.505 25 R N -0.426 120.099 120.500 0.041 0.000 2.509 25 R HA 0.186 4.528 4.340 0.004 0.000 0.300 25 R C 0.668 176.942 176.300 -0.042 0.000 0.985 25 R CA 0.410 56.527 56.100 0.027 0.000 1.092 25 R CB 0.978 31.329 30.300 0.085 0.000 1.237 25 R HN 0.130 nan 8.270 nan 0.000 0.546 26 G N 0.768 109.530 108.800 -0.064 0.000 2.136 26 G HA2 -0.246 3.716 3.960 0.004 0.000 0.242 26 G HA3 -0.246 3.716 3.960 0.004 0.000 0.242 26 G C -0.532 174.198 174.900 -0.283 0.000 0.989 26 G CA -0.056 44.925 45.100 -0.198 0.000 0.682 26 G HN 0.268 nan 8.290 nan 0.000 0.522 27 W N 0.622 121.871 121.300 -0.086 0.000 2.551 27 W HA 0.660 5.322 4.660 0.004 0.000 0.330 27 W C 0.816 177.302 176.519 -0.055 0.000 1.063 27 W CA 0.004 57.305 57.345 -0.075 0.000 1.222 27 W CB 1.538 30.945 29.460 -0.087 0.000 1.349 27 W HN 0.406 nan 8.180 nan 0.000 0.536 28 T N -1.731 112.947 114.554 0.207 0.000 2.949 28 T HA 0.351 4.703 4.350 0.004 0.000 0.287 28 T C 0.681 175.454 174.700 0.121 0.000 1.034 28 T CA -0.656 61.512 62.100 0.112 0.000 1.018 28 T CB 1.791 70.691 68.868 0.054 0.000 1.135 28 T HN 0.351 nan 8.240 nan 0.000 0.532 29 E N 0.634 120.872 120.200 0.063 0.000 2.085 29 E HA -0.102 4.250 4.350 0.004 0.000 0.194 29 E C 1.576 178.204 176.600 0.046 0.000 0.994 29 E CA 1.602 58.025 56.400 0.038 0.000 0.801 29 E CB -0.350 29.359 29.700 0.015 0.000 0.743 29 E HN 0.663 nan 8.360 nan 0.000 0.453 30 D N 0.509 120.937 120.400 0.047 0.000 2.144 30 D HA -0.124 4.518 4.640 0.004 0.000 0.200 30 D C 1.343 177.690 176.300 0.078 0.000 0.978 30 D CA 0.955 54.981 54.000 0.043 0.000 0.833 30 D CB -0.302 40.515 40.800 0.028 0.000 0.961 30 D HN 0.143 nan 8.370 nan 0.000 0.470 31 D N 0.422 120.897 120.400 0.124 0.000 2.104 31 D HA -0.119 4.523 4.640 0.004 0.000 0.194 31 D C 2.327 178.816 176.300 0.316 0.000 0.994 31 D CA 0.585 54.708 54.000 0.205 0.000 0.830 31 D CB -0.210 40.735 40.800 0.242 0.000 0.959 31 D HN 0.280 nan 8.370 nan 0.000 0.452 32 I N 0.936 121.670 120.570 0.273 0.000 2.179 32 I HA -0.230 3.942 4.170 0.004 0.000 0.242 32 I C 2.348 178.471 176.117 0.010 0.000 1.088 32 I CA 0.937 62.284 61.300 0.078 0.000 1.357 32 I CB -0.152 37.794 38.000 -0.088 0.000 1.051 32 I HN -0.100 nan 8.210 nan 0.000 0.409 33 K N 0.805 121.208 120.400 0.005 0.000 2.057 33 K HA -0.136 4.186 4.320 0.004 0.000 0.207 33 K C 1.796 178.389 176.600 -0.012 0.000 1.049 33 K CA 1.297 57.566 56.287 -0.029 0.000 0.931 33 K CB -0.784 31.705 32.500 -0.018 0.000 0.714 33 K HN 0.374 nan 8.250 nan 0.000 0.440 34 N N 0.442 119.163 118.700 0.034 0.000 2.084 34 N HA -0.099 4.644 4.740 0.004 0.000 0.190 34 N C 1.808 177.358 175.510 0.068 0.000 1.030 34 N CA 1.430 54.507 53.050 0.045 0.000 0.849 34 N CB -0.433 38.088 38.487 0.055 0.000 1.012 34 N HN 0.180 nan 8.380 nan 0.000 0.423 35 T N 1.330 115.957 114.554 0.121 0.000 2.720 35 T HA -0.060 4.292 4.350 0.004 0.000 0.268 35 T C 2.166 176.935 174.700 0.115 0.000 1.037 35 T CA 0.867 63.074 62.100 0.178 0.000 1.144 35 T CB -0.224 68.836 68.868 0.320 0.000 0.864 35 T HN -0.012 nan 8.240 nan 0.000 0.444 36 V N 2.128 122.004 119.914 -0.064 0.000 2.427 36 V HA -0.141 3.981 4.120 0.004 0.000 0.248 36 V C 2.757 178.732 176.094 -0.197 0.000 1.051 36 V CA 1.881 63.941 62.300 -0.400 0.000 1.048 36 V CB -0.846 30.624 31.823 -0.589 0.000 0.666 36 V HN 0.653 nan 8.190 nan 0.000 0.456 37 S N 0.507 116.161 115.700 -0.076 0.000 2.447 37 S HA -0.165 4.307 4.470 0.004 0.000 0.233 37 S C 1.630 176.259 174.600 0.049 0.000 1.006 37 S CA 1.230 59.421 58.200 -0.016 0.000 0.957 37 S CB -0.615 62.580 63.200 -0.009 0.000 0.773 37 S HN 0.621 nan 8.310 nan 0.000 0.507 38 N N 2.280 121.032 118.700 0.086 0.000 2.520 38 N HA 0.193 4.935 4.740 0.004 0.000 0.185 38 N C 1.030 176.631 175.510 0.152 0.000 1.068 38 N CA 1.018 54.135 53.050 0.112 0.000 0.911 38 N CB -0.309 38.253 38.487 0.124 0.000 0.961 38 N HN 0.747 nan 8.380 nan 0.000 0.446 39 G N -0.387 108.548 108.800 0.224 0.000 2.629 39 G HA2 0.105 4.067 3.960 0.004 0.000 0.686 39 G HA3 0.105 4.067 3.960 0.004 0.000 0.686 39 G C -0.603 174.492 174.900 0.325 0.000 1.232 39 G CA -0.507 44.750 45.100 0.263 0.000 0.803 39 G HN 0.358 nan 8.290 nan 0.000 0.638 40 A N 0.329 123.253 122.820 0.174 0.000 2.511 40 A HA 0.673 4.995 4.320 0.004 0.000 0.242 40 A C 1.537 179.098 177.584 -0.038 0.000 1.069 40 A CA 1.495 53.423 52.037 -0.182 0.000 0.763 40 A CB 0.143 19.013 19.000 -0.216 0.000 1.001 40 A HN 2.339 nan 8.150 nan 0.000 0.498 41 T N -0.627 113.905 114.554 -0.036 0.000 3.043 41 T HA 0.552 4.904 4.350 0.004 0.000 0.272 41 T C 0.598 175.411 174.700 0.188 0.000 0.990 41 T CA 0.498 62.685 62.100 0.146 0.000 0.897 41 T CB 0.077 69.121 68.868 0.294 0.000 1.111 41 T HN 1.837 nan 8.240 nan 0.000 0.529 42 G N 0.859 109.631 108.800 -0.047 0.000 2.430 42 G HA2 0.533 4.495 3.960 0.004 0.000 0.300 42 G HA3 0.533 4.495 3.960 0.004 0.000 0.300 42 G C -1.310 173.437 174.900 -0.255 0.000 1.330 42 G CA -0.140 44.865 45.100 -0.158 0.000 0.813 42 G HN 0.639 nan 8.290 nan 0.000 0.487 43 T N -2.773 111.624 114.554 -0.262 0.000 2.901 43 T HA 0.864 5.216 4.350 0.004 0.000 0.293 43 T C -0.193 174.380 174.700 -0.211 0.000 1.084 43 T CA -0.029 61.950 62.100 -0.201 0.000 1.008 43 T CB 1.930 70.733 68.868 -0.109 0.000 1.170 43 T HN 1.518 nan 8.240 nan 0.000 0.509 44 S N -0.207 115.418 115.700 -0.125 0.000 3.070 44 S HA 0.840 5.313 4.470 0.004 0.000 0.320 44 S C -2.228 172.422 174.600 0.082 0.000 1.215 44 S CA -0.807 57.353 58.200 -0.067 0.000 0.956 44 S CB 1.099 64.229 63.200 -0.117 0.000 1.337 44 S HN 0.813 nan 8.310 nan 0.000 0.639 45 F N 1.269 121.172 119.950 -0.079 0.000 2.619 45 F HA 0.495 5.024 4.527 0.003 0.000 0.308 45 F C -1.755 174.025 175.800 -0.033 0.000 1.097 45 F CA -0.561 57.408 58.000 -0.050 0.000 0.953 45 F CB 1.887 40.860 39.000 -0.046 0.000 1.287 45 F HN 0.530 nan 8.300 nan 0.000 0.446 46 D N 4.681 124.826 120.400 -0.425 0.000 2.477 46 D HA 0.168 4.810 4.640 0.004 0.000 0.239 46 D C -1.213 175.010 176.300 -0.129 0.000 1.102 46 D CA -0.183 53.697 54.000 -0.201 0.000 0.901 46 D CB 0.588 41.256 40.800 -0.220 0.000 1.026 46 D HN 0.316 nan 8.370 nan 0.000 0.515 47 K N 4.265 124.758 120.400 0.154 0.000 2.367 47 K HA 0.406 4.728 4.320 0.004 0.000 0.263 47 K C -0.948 175.717 176.600 0.108 0.000 1.000 47 K CA -0.485 55.933 56.287 0.218 0.000 0.891 47 K CB 0.685 33.382 32.500 0.328 0.000 1.117 47 K HN 0.440 nan 8.250 nan 0.000 0.443 48 R N 2.199 122.741 120.500 0.071 0.000 2.514 48 R HA 0.281 4.623 4.340 0.004 0.000 0.296 48 R C -0.483 175.852 176.300 0.058 0.000 1.012 48 R CA -0.598 55.535 56.100 0.055 0.000 0.897 48 R CB 1.967 32.288 30.300 0.034 0.000 1.184 48 R HN 0.576 nan 8.270 nan 0.000 0.440 49 S N 3.307 119.043 115.700 0.059 0.000 2.584 49 S HA 0.052 4.524 4.470 0.004 0.000 0.270 49 S C -1.532 173.114 174.600 0.077 0.000 1.346 49 S CA -0.979 57.257 58.200 0.059 0.000 1.018 49 S CB 0.782 64.011 63.200 0.049 0.000 0.899 49 S HN 0.425 nan 8.310 nan 0.000 0.542 50 P HA -0.130 nan 4.420 nan 0.000 0.216 50 P C 0.833 178.284 177.300 0.251 0.000 1.154 50 P CA 1.264 64.451 63.100 0.144 0.000 0.865 50 P CB 0.124 31.886 31.700 0.104 0.000 0.789 51 K N -0.654 119.848 120.400 0.170 0.000 2.360 51 K HA -0.077 4.245 4.320 0.004 0.000 0.201 51 K C 1.661 178.381 176.600 0.201 0.000 1.046 51 K CA 0.981 57.396 56.287 0.213 0.000 0.945 51 K CB -0.372 32.174 32.500 0.077 0.000 0.750 51 K HN 0.053 nan 8.250 nan 0.000 0.464 52 K N 0.049 120.526 120.400 0.130 0.000 2.459 52 K HA 0.038 4.361 4.320 0.004 0.000 0.193 52 K C 0.475 177.105 176.600 0.050 0.000 1.030 52 K CA 0.823 57.158 56.287 0.080 0.000 1.026 52 K CB 0.309 32.844 32.500 0.057 0.000 0.809 52 K HN 0.272 nan 8.250 nan 0.000 0.504 53 T N 0.055 114.640 114.554 0.050 0.000 3.532 53 T HA 0.260 4.613 4.350 0.004 0.000 0.241 53 T C -2.595 171.947 174.700 -0.264 0.000 1.238 53 T CA -1.808 60.258 62.100 -0.056 0.000 1.405 53 T CB 0.986 69.834 68.868 -0.034 0.000 0.971 53 T HN -0.132 nan 8.240 nan 0.000 0.640 54 P HA 0.276 nan 4.420 nan 0.000 0.272 54 P C -1.885 175.151 177.300 -0.439 0.000 1.230 54 P CA -1.063 61.562 63.100 -0.792 0.000 0.788 54 P CB 0.961 32.444 31.700 -0.363 0.000 0.949 55 P HA 0.096 nan 4.420 nan 0.000 0.261 55 P C 0.306 177.287 177.300 -0.532 0.000 1.268 55 P CA 0.472 63.247 63.100 -0.541 0.000 0.833 55 P CB 0.435 32.016 31.700 -0.197 0.000 1.231 56 D N -0.487 119.675 120.400 -0.398 0.000 2.271 56 D HA -0.053 4.589 4.640 0.004 0.000 0.206 56 D C 0.171 176.450 176.300 -0.034 0.000 0.967 56 D CA 0.449 54.357 54.000 -0.153 0.000 0.867 56 D CB -0.359 40.388 40.800 -0.088 0.000 0.960 56 D HN 0.071 nan 8.370 nan 0.000 0.509 57 Y N -0.200 120.100 120.300 -0.000 0.000 3.589 57 Y HA -0.222 4.330 4.550 0.003 0.000 0.218 57 Y C 1.457 177.357 175.900 0.001 0.000 1.234 57 Y CA -0.098 58.003 58.100 0.001 0.000 1.576 57 Y CB -2.413 36.048 38.460 0.002 0.000 1.487 57 Y HN 0.087 nan 8.280 nan 0.000 0.616 58 L N -0.562 120.710 121.223 0.082 0.000 2.270 58 L HA 0.215 4.558 4.340 0.004 0.000 0.210 58 L C 1.821 178.722 176.870 0.052 0.000 1.104 58 L CA 0.717 55.592 54.840 0.057 0.000 0.804 58 L CB -0.498 41.574 42.059 0.021 0.000 0.937 58 L HN 0.671 nan 8.230 nan 0.000 0.450 59 G N 0.970 109.800 108.800 0.051 0.000 2.804 59 G HA2 -0.202 3.760 3.960 0.004 0.000 0.230 59 G HA3 -0.202 3.760 3.960 0.004 0.000 0.230 59 G C -0.599 174.312 174.900 0.018 0.000 1.386 59 G CA -0.667 44.460 45.100 0.044 0.000 0.875 59 G HN 0.191 nan 8.290 nan 0.000 0.557 60 R N 0.196 120.704 120.500 0.014 0.000 2.626 60 R HA 0.507 4.849 4.340 0.004 0.000 0.274 60 R C -0.842 175.456 176.300 -0.003 0.000 1.031 60 R CA -0.892 55.197 56.100 -0.019 0.000 0.898 60 R CB 1.726 31.995 30.300 -0.051 0.000 1.222 60 R HN 0.669 nan 8.270 nan 0.000 0.455 61 N N 1.913 120.591 118.700 -0.038 0.000 2.673 61 N HA 0.167 4.910 4.740 0.004 0.000 0.265 61 N C -1.499 173.898 175.510 -0.188 0.000 1.709 61 N CA -0.199 52.875 53.050 0.041 0.000 0.792 61 N CB 1.479 40.054 38.487 0.146 0.000 1.286 61 N HN 0.469 nan 8.380 nan 0.000 0.506 62 D N 0.662 120.677 120.400 -0.642 0.000 2.527 62 D HA 0.429 5.071 4.640 0.004 0.000 0.233 62 D C -2.649 172.990 176.300 -1.102 0.000 1.063 62 D CA -1.289 52.317 54.000 -0.657 0.000 0.880 62 D CB 2.775 43.376 40.800 -0.331 0.000 1.457 62 D HN -0.034 nan 8.370 nan 0.000 0.475 63 P HA 0.333 nan 4.420 nan 0.000 0.272 63 P C -1.170 175.982 177.300 -0.246 0.000 1.223 63 P CA -0.169 62.759 63.100 -0.286 0.000 0.784 63 P CB 0.778 32.459 31.700 -0.032 0.000 0.923 64 A N 1.244 123.976 122.820 -0.145 0.000 2.515 64 A HA 0.777 5.099 4.320 0.004 0.000 0.296 64 A C -0.856 176.671 177.584 -0.096 0.000 1.094 64 A CA -0.364 51.607 52.037 -0.110 0.000 0.718 64 A CB 1.088 20.022 19.000 -0.110 0.000 1.307 64 A HN 0.405 nan 8.150 nan 0.000 0.408 65 T N 0.663 115.160 114.554 -0.095 0.000 2.856 65 T HA 0.580 4.932 4.350 0.004 0.000 0.283 65 T C -0.643 173.872 174.700 -0.309 0.000 1.008 65 T CA -0.342 61.624 62.100 -0.223 0.000 0.997 65 T CB 1.460 70.182 68.868 -0.243 0.000 0.992 65 T HN 0.547 nan 8.240 nan 0.000 0.454 66 V N 3.238 122.889 119.914 -0.437 0.000 2.483 66 V HA 0.541 4.663 4.120 0.004 0.000 0.295 66 V C -1.228 174.602 176.094 -0.440 0.000 1.035 66 V CA -0.773 61.325 62.300 -0.337 0.000 0.896 66 V CB 0.867 32.430 31.823 -0.433 0.000 0.986 66 V HN 0.803 nan 8.190 nan 0.000 0.447 67 Y N 1.881 122.261 120.300 0.132 0.000 2.462 67 Y HA 0.820 5.372 4.550 0.003 0.000 0.346 67 Y C 0.740 176.822 175.900 0.305 0.000 0.976 67 Y CA 0.431 58.640 58.100 0.182 0.000 1.044 67 Y CB 2.223 40.751 38.460 0.114 0.000 1.230 67 Y HN 1.014 nan 8.280 nan 0.000 0.455 68 G N 1.146 110.213 108.800 0.445 0.000 2.445 68 G HA2 0.209 4.171 3.960 0.004 0.000 0.212 68 G HA3 0.209 4.171 3.960 0.004 0.000 0.212 68 G C -0.810 174.322 174.900 0.386 0.000 1.217 68 G CA -0.458 44.895 45.100 0.422 0.000 1.002 68 G HN 1.258 nan 8.290 nan 0.000 0.574 69 S N -0.856 115.053 115.700 0.348 0.000 2.685 69 S HA 0.822 5.295 4.470 0.004 0.000 0.282 69 S C -3.431 171.291 174.600 0.203 0.000 1.159 69 S CA -1.053 57.174 58.200 0.045 0.000 0.833 69 S CB 2.172 65.343 63.200 -0.048 0.000 1.151 69 S HN 0.647 nan 8.310 nan 0.000 0.485 70 P HA 0.251 nan 4.420 nan 0.000 0.261 70 P C 1.119 178.617 177.300 0.331 0.000 1.173 70 P CA 1.939 65.194 63.100 0.258 0.000 0.760 70 P CB -0.022 31.679 31.700 0.000 0.000 0.783 71 G N 2.981 112.098 108.800 0.529 0.000 2.267 71 G HA2 -0.301 3.661 3.960 0.004 0.000 0.257 71 G HA3 -0.301 3.661 3.960 0.004 0.000 0.257 71 G C 0.167 175.099 174.900 0.052 0.000 0.998 71 G CA 0.122 45.394 45.100 0.287 0.000 0.620 71 G HN 0.571 nan 8.290 nan 0.000 0.529 72 K N 0.055 120.563 120.400 0.181 0.000 3.029 72 K HA 0.494 4.816 4.320 0.004 0.000 0.169 72 K C -0.726 176.153 176.600 0.465 0.000 1.090 72 K CA -0.558 55.808 56.287 0.133 0.000 0.883 72 K CB 0.749 33.237 32.500 -0.019 0.000 1.080 72 K HN 0.580 nan 8.250 nan 0.000 0.613 73 Y N -2.533 118.075 120.300 0.515 0.000 2.609 73 Y HA 0.763 5.316 4.550 0.004 0.000 0.342 73 Y C -1.227 174.775 175.900 0.171 0.000 1.058 73 Y CA -1.589 56.765 58.100 0.422 0.000 1.055 73 Y CB 1.265 39.982 38.460 0.429 0.000 1.292 73 Y HN -0.102 nan 8.280 nan 0.000 0.476 74 V N 2.188 122.299 119.914 0.328 0.000 2.789 74 V HA 0.795 4.917 4.120 0.004 0.000 0.311 74 V C -1.671 174.575 176.094 0.253 0.000 1.073 74 V CA -0.790 61.544 62.300 0.057 0.000 0.921 74 V CB 1.933 33.639 31.823 -0.194 0.000 1.009 74 V HN 0.834 nan 8.190 nan 0.000 0.426 75 V N 6.437 126.451 119.914 0.167 0.000 2.459 75 V HA 0.656 4.778 4.120 0.004 0.000 0.295 75 V C -0.462 175.682 176.094 0.083 0.000 1.029 75 V CA -0.508 61.865 62.300 0.122 0.000 0.874 75 V CB 1.799 33.677 31.823 0.093 0.000 0.985 75 V HN 0.702 nan 8.190 nan 0.000 0.438 76 V N 3.618 123.597 119.914 0.109 0.000 2.588 76 V HA 0.415 4.537 4.120 0.004 0.000 0.304 76 V C 0.042 176.151 176.094 0.025 0.000 1.042 76 V CA -0.895 61.454 62.300 0.083 0.000 0.877 76 V CB 2.034 33.963 31.823 0.177 0.000 0.996 76 V HN 0.898 nan 8.190 nan 0.000 0.425 77 N N 3.085 121.772 118.700 -0.021 0.000 2.452 77 N HA 0.011 4.753 4.740 0.004 0.000 0.266 77 N C 0.584 176.067 175.510 -0.046 0.000 1.209 77 N CA 0.076 53.086 53.050 -0.067 0.000 0.929 77 N CB 1.416 39.856 38.487 -0.079 0.000 1.063 77 N HN 0.625 nan 8.380 nan 0.000 0.472 78 D N 2.971 123.335 120.400 -0.061 0.000 2.178 78 D HA -0.147 4.495 4.640 0.004 0.000 0.201 78 D C 1.643 177.923 176.300 -0.034 0.000 0.980 78 D CA 1.054 55.035 54.000 -0.032 0.000 0.842 78 D CB 0.220 40.996 40.800 -0.040 0.000 0.948 78 D HN 0.646 nan 8.370 nan 0.000 0.472 79 R N 0.053 120.519 120.500 -0.056 0.000 2.057 79 R HA -0.056 4.286 4.340 0.004 0.000 0.224 79 R C 2.035 178.313 176.300 -0.037 0.000 1.136 79 R CA 1.703 57.776 56.100 -0.045 0.000 0.968 79 R CB -0.129 30.137 30.300 -0.057 0.000 0.863 79 R HN 0.239 nan 8.270 nan 0.000 0.433 80 T N -3.582 110.945 114.554 -0.045 0.000 3.054 80 T HA 0.193 4.545 4.350 0.004 0.000 0.259 80 T C 1.391 176.070 174.700 -0.034 0.000 1.092 80 T CA 0.653 62.730 62.100 -0.038 0.000 1.121 80 T CB 0.468 69.310 68.868 -0.044 0.000 0.912 80 T HN 0.474 nan 8.240 nan 0.000 0.489 81 G N 1.294 110.076 108.800 -0.031 0.000 2.179 81 G HA2 -0.248 3.714 3.960 0.004 0.000 0.260 81 G HA3 -0.248 3.714 3.960 0.004 0.000 0.260 81 G C -0.212 174.666 174.900 -0.036 0.000 0.977 81 G CA 0.157 45.240 45.100 -0.028 0.000 0.641 81 G HN 0.675 nan 8.290 nan 0.000 0.533 82 E N 0.051 120.227 120.200 -0.039 0.000 2.360 82 E HA 0.391 4.743 4.350 0.004 0.000 0.269 82 E C 0.477 177.051 176.600 -0.043 0.000 1.022 82 E CA -0.430 55.944 56.400 -0.044 0.000 0.887 82 E CB 1.567 31.241 29.700 -0.044 0.000 0.990 82 E HN 0.106 nan 8.360 nan 0.000 0.426 83 V N 3.803 123.682 119.914 -0.057 0.000 2.439 83 V HA -0.037 4.086 4.120 0.004 0.000 0.271 83 V C 1.399 177.461 176.094 -0.053 0.000 1.040 83 V CA 0.630 62.890 62.300 -0.066 0.000 1.002 83 V CB 0.784 32.538 31.823 -0.115 0.000 1.000 83 V HN 0.928 nan 8.190 nan 0.000 0.477 84 T N 1.363 115.899 114.554 -0.030 0.000 3.037 84 T HA 0.180 4.533 4.350 0.004 0.000 0.251 84 T C 0.421 175.126 174.700 0.009 0.000 1.079 84 T CA 0.157 62.249 62.100 -0.013 0.000 1.067 84 T CB 0.312 69.175 68.868 -0.008 0.000 0.948 84 T HN 0.586 nan 8.240 nan 0.000 0.496 85 Q N 0.426 120.230 119.800 0.006 0.000 2.438 85 Q HA 0.549 4.891 4.340 0.004 0.000 0.272 85 Q C -2.116 173.843 176.000 -0.069 0.000 0.994 85 Q CA -1.021 54.802 55.803 0.034 0.000 0.887 85 Q CB 2.204 31.043 28.738 0.167 0.000 1.432 85 Q HN 0.596 nan 8.270 nan 0.000 0.392 86 I N 0.120 120.581 120.570 -0.182 0.000 2.533 86 I HA 0.630 4.802 4.170 0.004 0.000 0.290 86 I C -0.128 175.725 176.117 -0.440 0.000 1.056 86 I CA -0.789 60.240 61.300 -0.452 0.000 1.057 86 I CB 2.137 39.678 38.000 -0.764 0.000 1.240 86 I HN 0.635 nan 8.210 nan 0.000 0.423 87 S N 2.741 118.045 115.700 -0.660 0.000 2.593 87 S HA 0.153 4.625 4.470 0.004 0.000 0.269 87 S C -0.123 173.940 174.600 -0.895 0.000 1.334 87 S CA -0.460 57.022 58.200 -1.197 0.000 1.015 87 S CB 1.138 63.526 63.200 -1.353 0.000 0.912 87 S HN 0.762 nan 8.310 nan 0.000 0.541 88 D N 0.413 119.861 120.400 -1.586 0.000 2.411 88 D HA 0.221 4.863 4.640 0.004 0.000 0.225 88 D C 0.572 176.612 176.300 -0.433 0.000 1.156 88 D CA -0.324 53.267 54.000 -0.683 0.000 0.874 88 D CB 0.568 41.104 40.800 -0.441 0.000 1.034 88 D HN 0.571 nan 8.370 nan 0.000 0.502 89 K N 1.113 121.309 120.400 -0.341 0.000 2.442 89 K HA -0.069 4.253 4.320 0.004 0.000 0.198 89 K C 1.613 178.096 176.600 -0.195 0.000 1.042 89 K CA 0.925 57.018 56.287 -0.324 0.000 0.958 89 K CB 0.145 32.323 32.500 -0.537 0.000 0.766 89 K HN 0.440 nan 8.250 nan 0.000 0.474 90 T N -1.621 112.849 114.554 -0.140 0.000 3.100 90 T HA -0.050 4.302 4.350 0.004 0.000 0.253 90 T C 0.360 175.054 174.700 -0.009 0.000 1.118 90 T CA 0.075 62.133 62.100 -0.070 0.000 1.058 90 T CB 0.052 68.892 68.868 -0.047 0.000 0.953 90 T HN -0.104 nan 8.240 nan 0.000 0.515 91 D N 2.642 123.056 120.400 0.024 0.000 2.454 91 D HA 0.297 4.939 4.640 0.004 0.000 0.225 91 D C -1.399 174.981 176.300 0.133 0.000 1.081 91 D CA -2.673 51.398 54.000 0.119 0.000 0.864 91 D CB 1.900 42.857 40.800 0.262 0.000 1.040 91 D HN 0.042 nan 8.370 nan 0.000 0.517 92 P HA 0.029 nan 4.420 nan 0.000 0.230 92 P C 0.896 178.270 177.300 0.122 0.000 1.158 92 P CA 0.372 63.522 63.100 0.083 0.000 0.769 92 P CB 0.387 32.115 31.700 0.046 0.000 0.807 93 G N -1.388 107.500 108.800 0.146 0.000 3.502 93 G HA2 -0.029 3.933 3.960 0.004 0.000 0.267 93 G HA3 -0.029 3.933 3.960 0.004 0.000 0.267 93 G C -0.094 174.921 174.900 0.191 0.000 1.090 93 G CA -0.447 44.736 45.100 0.138 0.000 0.795 93 G HN 0.228 nan 8.290 nan 0.000 0.535 94 W N 1.888 123.226 121.300 0.064 0.000 2.347 94 W HA 0.257 4.918 4.660 0.001 0.000 0.333 94 W C -1.052 175.542 176.519 0.125 0.000 1.383 94 W CA 0.102 57.501 57.345 0.089 0.000 1.283 94 W CB 0.805 30.319 29.460 0.091 0.000 1.253 94 W HN -0.218 nan 8.180 nan 0.000 0.563 95 V N 7.721 127.480 119.914 -0.260 0.000 2.383 95 V HA -0.007 4.115 4.120 0.004 0.000 0.275 95 V C 0.296 176.306 176.094 -0.141 0.000 1.036 95 V CA -0.531 61.698 62.300 -0.119 0.000 0.889 95 V CB 1.000 32.740 31.823 -0.138 0.000 0.985 95 V HN 0.379 nan 8.190 nan 0.000 0.459 96 D N 2.975 123.491 120.400 0.193 0.000 2.423 96 D HA 0.002 4.645 4.640 0.004 0.000 0.238 96 D C 0.269 176.637 176.300 0.113 0.000 1.142 96 D CA 0.081 54.279 54.000 0.331 0.000 0.884 96 D CB 0.489 41.521 40.800 0.386 0.000 1.199 96 D HN 0.553 nan 8.370 nan 0.000 0.438 97 D N 0.361 120.845 120.400 0.141 0.000 2.533 97 D HA -0.105 4.537 4.640 0.004 0.000 0.236 97 D C 1.107 177.387 176.300 -0.033 0.000 1.137 97 D CA 0.167 54.191 54.000 0.041 0.000 0.867 97 D CB 0.704 41.548 40.800 0.073 0.000 1.170 97 D HN 0.292 nan 8.370 nan 0.000 0.474 98 S N 3.970 119.653 115.700 -0.030 0.000 2.442 98 S HA -0.235 4.237 4.470 0.004 0.000 0.236 98 S C 1.719 176.282 174.600 -0.062 0.000 1.007 98 S CA 0.660 58.838 58.200 -0.037 0.000 0.965 98 S CB 0.024 63.207 63.200 -0.028 0.000 0.773 98 S HN 0.485 nan 8.310 nan 0.000 0.504 99 R N 1.301 121.761 120.500 -0.066 0.000 2.236 99 R HA 0.327 4.669 4.340 0.004 0.000 0.208 99 R C 0.277 176.490 176.300 -0.146 0.000 1.036 99 R CA 0.094 56.149 56.100 -0.075 0.000 1.001 99 R CB -0.864 29.421 30.300 -0.024 0.000 0.896 99 R HN 0.546 nan 8.270 nan 0.000 0.464 100 I N 2.121 122.545 120.570 -0.242 0.000 2.598 100 I HA -0.021 4.151 4.170 0.004 0.000 0.284 100 I C -0.028 175.814 176.117 -0.459 0.000 1.140 100 I CA 0.638 61.663 61.300 -0.458 0.000 1.420 100 I CB 0.745 38.290 38.000 -0.758 0.000 1.387 100 I HN 0.179 nan 8.210 nan 0.000 0.553 101 Q N 6.127 125.666 119.800 -0.434 0.000 2.339 101 Q HA 0.272 4.614 4.340 0.004 0.000 0.268 101 Q C -1.481 174.344 176.000 -0.290 0.000 1.027 101 Q CA -0.637 55.002 55.803 -0.273 0.000 0.759 101 Q CB 1.421 30.078 28.738 -0.135 0.000 1.244 101 Q HN 0.475 nan 8.270 nan 0.000 0.464 102 W N 1.115 122.385 121.300 -0.050 0.000 2.202 102 W HA 0.388 5.050 4.660 0.003 0.000 0.332 102 W C 1.369 177.868 176.519 -0.034 0.000 1.263 102 W CA 1.105 58.422 57.345 -0.046 0.000 1.223 102 W CB 0.861 30.302 29.460 -0.031 0.000 1.128 102 W HN 0.973 nan 8.180 nan 0.000 0.573 103 G N 1.264 110.204 108.800 0.234 0.000 2.659 103 G HA2 -0.336 3.626 3.960 0.004 0.000 0.212 103 G HA3 -0.336 3.626 3.960 0.004 0.000 0.212 103 G C 0.323 175.258 174.900 0.058 0.000 1.226 103 G CA 0.122 45.297 45.100 0.124 0.000 0.739 103 G HN 0.734 nan 8.290 nan 0.000 0.528 104 N N 0.000 118.716 118.700 0.026 0.000 1.763 104 N HA 0.000 4.742 4.740 0.004 0.000 0.220 104 N CA 0.000 53.050 53.050 0.000 0.000 0.885 104 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 104 N HN 0.000 nan 8.380 nan 0.000 0.667