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 2xrs_1_F DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.309 nan 4.420 nan 0.000 0.269 2 P C -0.012 177.294 177.300 0.010 0.000 1.215 2 P CA 0.073 63.182 63.100 0.014 0.000 0.780 2 P CB 0.490 32.206 31.700 0.026 0.000 0.898 3 Q N -0.534 119.269 119.800 0.005 0.000 2.317 3 Q HA 0.116 4.456 4.340 0.000 0.000 0.220 3 Q C 0.351 176.350 176.000 -0.002 0.000 0.873 3 Q CA 0.479 56.283 55.803 0.002 0.000 0.936 3 Q CB 0.587 29.325 28.738 -0.001 0.000 1.105 3 Q HN 0.696 nan 8.270 nan 0.000 0.520 4 T N -3.654 110.899 114.554 -0.003 0.000 2.864 4 T HA 0.375 4.725 4.350 0.000 0.000 0.299 4 T C 0.628 175.322 174.700 -0.011 0.000 1.166 4 T CA -0.790 61.305 62.100 -0.009 0.000 1.007 4 T CB 1.185 70.046 68.868 -0.012 0.000 1.219 4 T HN 0.036 nan 8.240 nan 0.000 0.506 5 I N 0.802 121.359 120.570 -0.021 0.000 2.264 5 I HA -0.166 4.004 4.170 0.000 0.000 0.248 5 I C 2.244 178.342 176.117 -0.032 0.000 1.111 5 I CA 1.811 63.092 61.300 -0.033 0.000 1.382 5 I CB -0.223 37.747 38.000 -0.050 0.000 1.060 5 I HN 0.885 nan 8.210 nan 0.000 0.418 6 T N 0.548 115.085 114.554 -0.029 0.000 2.708 6 T HA -0.190 4.160 4.350 0.000 0.000 0.266 6 T C 1.633 176.326 174.700 -0.012 0.000 1.037 6 T CA 1.714 63.797 62.100 -0.028 0.000 1.146 6 T CB -0.294 68.557 68.868 -0.029 0.000 0.865 6 T HN 0.491 nan 8.240 nan 0.000 0.435 7 E N 0.803 121.000 120.200 -0.006 0.000 2.058 7 E HA -0.101 4.249 4.350 0.000 0.000 0.194 7 E C 2.243 178.856 176.600 0.021 0.000 0.997 7 E CA 0.875 57.276 56.400 0.002 0.000 0.801 7 E CB -0.328 29.372 29.700 0.001 0.000 0.746 7 E HN 0.352 nan 8.360 nan 0.000 0.450 8 L N 0.615 121.858 121.223 0.033 0.000 2.017 8 L HA -0.195 4.146 4.340 0.000 0.000 0.208 8 L C 2.605 179.563 176.870 0.147 0.000 1.073 8 L CA 1.228 56.121 54.840 0.088 0.000 0.745 8 L CB -0.269 41.828 42.059 0.063 0.000 0.894 8 L HN 0.278 nan 8.230 nan 0.000 0.432 9 c N -0.541 118.092 118.600 0.055 0.000 2.413 9 c HA -0.167 4.403 4.570 0.000 0.000 0.277 9 c C 3.022 177.170 174.090 0.098 0.000 1.265 9 c CA 1.490 57.840 56.329 0.035 0.000 1.752 9 c CB -0.857 41.621 42.510 -0.054 0.000 1.998 9 c HN 0.660 nan 8.230 nan 0.000 0.489 10 S N 0.166 115.898 115.700 0.053 0.000 2.469 10 S HA -0.140 4.330 4.470 0.000 0.000 0.238 10 S C 1.465 176.076 174.600 0.018 0.000 0.998 10 S CA 1.046 59.264 58.200 0.029 0.000 0.957 10 S CB -0.420 62.783 63.200 0.004 0.000 0.764 10 S HN 0.729 nan 8.310 nan 0.000 0.514 11 E N -0.468 119.737 120.200 0.008 0.000 2.427 11 E HA 0.005 4.355 4.350 0.000 0.000 0.196 11 E C -0.606 175.784 176.600 -0.351 0.000 1.028 11 E CA 0.518 56.799 56.400 -0.198 0.000 0.864 11 E CB 0.147 29.651 29.700 -0.327 0.000 0.813 11 E HN 0.545 nan 8.360 nan 0.000 0.514 12 Y N 0.033 120.356 120.300 0.039 0.000 2.468 12 Y HA 0.352 4.903 4.550 0.002 0.000 0.342 12 Y C 0.533 176.494 175.900 0.102 0.000 1.021 12 Y CA -1.058 57.101 58.100 0.099 0.000 1.079 12 Y CB 1.096 39.639 38.460 0.138 0.000 1.226 12 Y HN -0.298 nan 8.280 nan 0.000 0.460 13 R N 0.942 121.615 120.500 0.289 0.000 2.641 13 R HA 0.121 4.462 4.340 0.000 0.000 0.269 13 R C -0.137 176.340 176.300 0.294 0.000 1.074 13 R CA 0.048 56.279 56.100 0.218 0.000 1.133 13 R CB 0.046 30.446 30.300 0.167 0.000 1.029 13 R HN 0.912 nan 8.270 nan 0.000 0.488 14 N N -1.055 117.773 118.700 0.213 0.000 2.747 14 N HA -0.206 4.534 4.740 0.000 0.000 0.249 14 N C -0.988 174.679 175.510 0.261 0.000 1.107 14 N CA 1.209 54.402 53.050 0.240 0.000 0.707 14 N CB -1.039 37.614 38.487 0.276 0.000 1.054 14 N HN 0.738 nan 8.380 nan 0.000 0.555 15 T N -2.473 112.166 114.554 0.141 0.000 2.924 15 T HA 0.673 5.024 4.350 0.000 0.000 0.291 15 T C -0.511 174.194 174.700 0.008 0.000 1.045 15 T CA -0.873 61.230 62.100 0.005 0.000 1.015 15 T CB 2.816 71.600 68.868 -0.140 0.000 1.103 15 T HN 0.298 nan 8.240 nan 0.000 0.496 16 Q N 0.709 120.499 119.800 -0.017 0.000 2.534 16 Q HA 0.543 4.883 4.340 0.000 0.000 0.290 16 Q C -1.632 174.327 176.000 -0.069 0.000 0.991 16 Q CA -1.231 54.542 55.803 -0.050 0.000 0.783 16 Q CB 1.560 30.253 28.738 -0.076 0.000 1.470 16 Q HN 0.568 nan 8.270 nan 0.000 0.406 17 I N 2.227 122.728 120.570 -0.114 0.000 2.342 17 I HA 0.275 4.445 4.170 0.000 0.000 0.291 17 I C -0.840 175.167 176.117 -0.183 0.000 1.010 17 I CA -0.477 60.760 61.300 -0.105 0.000 1.308 17 I CB 0.199 38.142 38.000 -0.094 0.000 1.400 17 I HN 0.634 nan 8.210 nan 0.000 0.488 18 Y N 3.923 124.164 120.300 -0.098 0.000 2.335 18 Y HA 0.210 4.760 4.550 0.000 0.000 0.339 18 Y C 0.858 176.684 175.900 -0.124 0.000 0.987 18 Y CA -0.285 57.769 58.100 -0.076 0.000 1.140 18 Y CB 1.400 39.828 38.460 -0.054 0.000 1.173 18 Y HN 0.418 nan 8.280 nan 0.000 0.486 19 T N 5.724 120.284 114.554 0.010 0.000 2.723 19 T HA 0.190 4.540 4.350 0.000 0.000 0.297 19 T C 1.189 175.860 174.700 -0.048 0.000 0.925 19 T CA -0.199 61.880 62.100 -0.033 0.000 1.030 19 T CB 0.309 69.154 68.868 -0.039 0.000 0.905 19 T HN 0.479 nan 8.240 nan 0.000 0.502 20 I N 2.533 123.024 120.570 -0.132 0.000 2.499 20 I HA 0.077 4.248 4.170 0.000 0.000 0.243 20 I C 1.455 177.468 176.117 -0.173 0.000 1.085 20 I CA 0.516 61.656 61.300 -0.268 0.000 1.422 20 I CB -1.188 36.481 38.000 -0.552 0.000 1.165 20 I HN 0.652 nan 8.210 nan 0.000 0.440 21 N N 2.399 121.030 118.700 -0.116 0.000 2.705 21 N HA -0.228 4.512 4.740 0.000 0.000 0.255 21 N C -0.769 174.722 175.510 -0.031 0.000 1.008 21 N CA 0.854 53.871 53.050 -0.055 0.000 0.742 21 N CB -0.798 37.668 38.487 -0.036 0.000 0.906 21 N HN 0.552 nan 8.380 nan 0.000 0.541 22 D N -1.096 119.291 120.400 -0.022 0.000 2.683 22 D HA 0.268 4.908 4.640 0.000 0.000 0.246 22 D C -0.968 175.436 176.300 0.173 0.000 1.238 22 D CA -0.571 53.468 54.000 0.065 0.000 0.759 22 D CB 0.810 41.661 40.800 0.086 0.000 1.349 22 D HN 0.370 nan 8.370 nan 0.000 0.426 23 K N 1.148 121.665 120.400 0.194 0.000 2.168 23 K HA 0.485 4.805 4.320 0.000 0.000 0.258 23 K C 0.195 177.016 176.600 0.368 0.000 1.010 23 K CA -0.590 55.831 56.287 0.223 0.000 0.929 23 K CB 0.784 33.340 32.500 0.094 0.000 0.998 23 K HN 0.364 nan 8.250 nan 0.000 0.479 24 I N 2.858 123.594 120.570 0.276 0.000 2.683 24 I HA -0.131 4.039 4.170 0.000 0.000 0.286 24 I C 1.249 177.439 176.117 0.122 0.000 1.175 24 I CA -0.229 61.092 61.300 0.034 0.000 1.429 24 I CB 0.514 38.583 38.000 0.115 0.000 1.371 24 I HN 0.676 nan 8.210 nan 0.000 0.569 25 L N 6.334 127.550 121.223 -0.011 0.000 2.102 25 L HA 0.062 4.402 4.340 0.000 0.000 0.202 25 L C 0.991 177.942 176.870 0.135 0.000 1.076 25 L CA 1.356 56.247 54.840 0.085 0.000 0.761 25 L CB -0.039 42.046 42.059 0.044 0.000 0.921 25 L HN 0.750 nan 8.230 nan 0.000 0.444 26 S N -2.022 113.659 115.700 -0.030 0.000 2.548 26 S HA 0.473 4.943 4.470 0.000 0.000 0.286 26 S C -1.204 173.239 174.600 -0.263 0.000 1.098 26 S CA -0.594 57.532 58.200 -0.123 0.000 0.930 26 S CB 1.392 64.528 63.200 -0.106 0.000 1.070 26 S HN 0.201 nan 8.310 nan 0.000 0.480 27 Y N 1.301 121.233 120.300 -0.615 0.000 2.350 27 Y HA 0.638 5.192 4.550 0.006 0.000 0.338 27 Y C -0.955 174.745 175.900 -0.333 0.000 0.961 27 Y CA -0.165 57.616 58.100 -0.533 0.000 1.100 27 Y CB 2.030 39.982 38.460 -0.846 0.000 1.179 27 Y HN 0.853 nan 8.280 nan 0.000 0.454 28 T N 6.508 120.613 114.554 -0.749 0.000 2.848 28 T HA 0.320 4.670 4.350 0.000 0.000 0.285 28 T C -1.486 172.807 174.700 -0.678 0.000 0.995 28 T CA -0.800 60.976 62.100 -0.540 0.000 0.970 28 T CB 1.432 70.119 68.868 -0.302 0.000 0.976 28 T HN 0.693 nan 8.240 nan 0.000 0.441 29 E N 1.739 121.670 120.200 -0.449 0.000 2.256 29 E HA 0.568 4.918 4.350 0.000 0.000 0.268 29 E C -1.373 175.146 176.600 -0.136 0.000 0.877 29 E CA -0.582 55.640 56.400 -0.296 0.000 0.757 29 E CB 1.635 31.242 29.700 -0.154 0.000 1.183 29 E HN 0.538 nan 8.360 nan 0.000 0.418 30 S N 3.965 119.604 115.700 -0.101 0.000 2.521 30 S HA 0.395 4.865 4.470 0.000 0.000 0.295 30 S C 0.159 174.736 174.600 -0.038 0.000 1.098 30 S CA -0.662 57.500 58.200 -0.063 0.000 0.999 30 S CB 0.956 64.118 63.200 -0.065 0.000 1.034 30 S HN 0.662 nan 8.310 nan 0.000 0.483 31 M N 3.416 123.001 119.600 -0.025 0.000 2.405 31 M HA 0.592 5.072 4.480 0.000 0.000 0.292 31 M C 0.378 176.669 176.300 -0.015 0.000 1.111 31 M CA -0.576 54.715 55.300 -0.015 0.000 0.979 31 M CB 0.290 32.886 32.600 -0.007 0.000 1.426 31 M HN 0.478 nan 8.290 nan 0.000 0.509 32 A N 1.632 124.441 122.820 -0.019 0.000 2.462 32 A HA 0.596 4.916 4.320 0.000 0.000 0.243 32 A C 0.828 178.403 177.584 -0.015 0.000 1.076 32 A CA 0.001 52.028 52.037 -0.017 0.000 0.773 32 A CB -0.181 18.806 19.000 -0.021 0.000 1.010 32 A HN 0.612 nan 8.150 nan 0.000 0.493 33 G N 1.316 110.109 108.800 -0.011 0.000 2.272 33 G HA2 0.380 4.340 3.960 0.000 0.000 0.247 33 G HA3 0.380 4.340 3.960 0.000 0.000 0.247 33 G C 0.555 175.449 174.900 -0.010 0.000 1.272 33 G CA 0.202 45.297 45.100 -0.009 0.000 0.921 33 G HN 0.925 nan 8.290 nan 0.000 0.495 34 K N 0.696 121.091 120.400 -0.008 0.000 3.553 34 K HA -0.139 4.181 4.320 0.000 0.000 0.303 34 K C 0.779 177.374 176.600 -0.009 0.000 1.327 34 K CA 1.121 57.404 56.287 -0.007 0.000 0.983 34 K CB -0.900 31.596 32.500 -0.007 0.000 1.275 34 K HN 0.599 nan 8.250 nan 0.000 0.453 35 R N 1.103 121.595 120.500 -0.013 0.000 2.734 35 R HA 0.140 4.480 4.340 0.000 0.000 0.395 35 R C -0.719 175.567 176.300 -0.023 0.000 1.096 35 R CA -0.239 55.850 56.100 -0.019 0.000 1.071 35 R CB 0.435 30.721 30.300 -0.024 0.000 1.348 35 R HN 0.149 nan 8.270 nan 0.000 0.600 36 E N 2.467 122.656 120.200 -0.018 0.000 1.858 36 E HA 0.165 4.515 4.350 0.000 0.000 0.267 36 E C 0.603 177.189 176.600 -0.023 0.000 1.215 36 E CA 0.192 56.580 56.400 -0.020 0.000 0.952 36 E CB 0.235 29.927 29.700 -0.014 0.000 1.058 36 E HN 0.291 nan 8.360 nan 0.000 0.407 37 M N -1.203 118.374 119.600 -0.038 0.000 2.813 37 M HA 0.656 5.136 4.480 0.000 0.000 0.270 37 M C -1.457 174.790 176.300 -0.088 0.000 1.267 37 M CA -1.205 54.068 55.300 -0.044 0.000 0.822 37 M CB 1.564 34.145 32.600 -0.033 0.000 1.671 37 M HN -0.033 nan 8.290 nan 0.000 0.468 38 V N 1.696 121.552 119.914 -0.097 0.000 2.735 38 V HA 0.666 4.786 4.120 0.000 0.000 0.310 38 V C -0.874 175.124 176.094 -0.161 0.000 1.061 38 V CA -0.528 61.655 62.300 -0.195 0.000 0.913 38 V CB 2.225 33.957 31.823 -0.151 0.000 1.005 38 V HN 0.739 nan 8.190 nan 0.000 0.428 39 I N 5.508 125.931 120.570 -0.245 0.000 2.498 39 I HA 0.600 4.770 4.170 0.000 0.000 0.290 39 I C -0.537 175.454 176.117 -0.210 0.000 1.032 39 I CA -0.580 60.621 61.300 -0.164 0.000 1.073 39 I CB 1.934 39.843 38.000 -0.153 0.000 1.251 39 I HN 0.588 nan 8.210 nan 0.000 0.426 40 I N 2.186 122.686 120.570 -0.116 0.000 2.740 40 I HA 0.837 5.007 4.170 0.000 0.000 0.303 40 I C -0.296 175.693 176.117 -0.213 0.000 1.044 40 I CA -0.343 60.855 61.300 -0.170 0.000 1.064 40 I CB 2.343 40.268 38.000 -0.125 0.000 1.249 40 I HN 0.595 nan 8.210 nan 0.000 0.433 41 T N 0.620 114.973 114.554 -0.335 0.000 2.916 41 T HA 0.730 5.080 4.350 0.000 0.000 0.292 41 T C -0.941 173.442 174.700 -0.528 0.000 1.064 41 T CA -0.558 61.363 62.100 -0.297 0.000 1.011 41 T CB 1.739 70.516 68.868 -0.152 0.000 1.152 41 T HN 0.464 nan 8.240 nan 0.000 0.510 42 F N 0.513 120.496 119.950 0.056 0.000 2.579 42 F HA 0.505 5.031 4.527 -0.001 0.000 0.324 42 F C 1.622 177.450 175.800 0.046 0.000 1.058 42 F CA -1.447 56.599 58.000 0.077 0.000 0.944 42 F CB 2.258 41.324 39.000 0.111 0.000 1.245 42 F HN 0.815 nan 8.300 nan 0.000 0.477 43 K N -1.063 119.483 120.400 0.244 0.000 2.360 43 K HA -0.122 4.198 4.320 0.000 0.000 0.201 43 K C 1.489 178.164 176.600 0.125 0.000 1.046 43 K CA 1.659 58.031 56.287 0.142 0.000 0.945 43 K CB -0.372 32.199 32.500 0.117 0.000 0.750 43 K HN 0.604 nan 8.250 nan 0.000 0.464 44 S N 0.110 115.908 115.700 0.164 0.000 2.442 44 S HA -0.013 4.457 4.470 0.000 0.000 0.236 44 S C 1.697 176.348 174.600 0.086 0.000 1.007 44 S CA 0.781 59.051 58.200 0.116 0.000 0.965 44 S CB -0.561 62.714 63.200 0.125 0.000 0.773 44 S HN 0.716 nan 8.310 nan 0.000 0.504 45 G N 0.250 109.101 108.800 0.085 0.000 2.179 45 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 45 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 45 G C -0.296 174.591 174.900 -0.021 0.000 0.990 45 G CA -0.034 45.083 45.100 0.028 0.000 0.646 45 G HN 0.602 nan 8.290 nan 0.000 0.517 46 E N 1.063 121.265 120.200 0.004 0.000 2.313 46 E HA 0.543 4.893 4.350 0.000 0.000 0.276 46 E C -0.235 176.180 176.600 -0.309 0.000 1.031 46 E CA 0.251 56.534 56.400 -0.196 0.000 0.857 46 E CB 1.019 30.616 29.700 -0.171 0.000 1.040 46 E HN 0.139 nan 8.360 nan 0.000 0.408 47 T N 2.911 117.086 114.554 -0.632 0.000 2.841 47 T HA 0.567 4.917 4.350 0.000 0.000 0.283 47 T C -1.026 173.172 174.700 -0.838 0.000 1.000 47 T CA -0.616 61.181 62.100 -0.505 0.000 0.977 47 T CB 0.444 69.145 68.868 -0.279 0.000 0.979 47 T HN 0.210 nan 8.240 nan 0.000 0.446 48 F N 1.419 121.352 119.950 -0.030 0.000 2.599 48 F HA 0.558 5.085 4.527 -0.000 0.000 0.311 48 F C 0.060 175.848 175.800 -0.019 0.000 1.076 48 F CA -1.129 56.864 58.000 -0.012 0.000 0.937 48 F CB 2.055 41.073 39.000 0.029 0.000 1.282 48 F HN 0.497 nan 8.300 nan 0.000 0.460 49 Q N 0.157 120.080 119.800 0.204 0.000 2.399 49 Q HA 0.841 5.181 4.340 0.000 0.000 0.276 49 Q C -1.895 174.184 176.000 0.132 0.000 1.098 49 Q CA -1.151 54.718 55.803 0.110 0.000 0.827 49 Q CB 2.491 31.269 28.738 0.068 0.000 1.386 49 Q HN 0.424 nan 8.270 nan 0.000 0.443 50 V N 2.004 121.967 119.914 0.081 0.000 2.350 50 V HA 0.196 4.317 4.120 0.000 0.000 0.276 50 V C -0.094 176.043 176.094 0.071 0.000 1.028 50 V CA -0.529 61.824 62.300 0.089 0.000 0.860 50 V CB 0.935 32.791 31.823 0.055 0.000 0.990 50 V HN 0.771 nan 8.190 nan 0.000 0.453 51 E N 2.594 122.863 120.200 0.114 0.000 2.404 51 E HA 0.206 4.556 4.350 0.000 0.000 0.261 51 E C -0.379 176.264 176.600 0.071 0.000 1.074 51 E CA -0.443 56.022 56.400 0.107 0.000 0.917 51 E CB 1.141 30.943 29.700 0.169 0.000 0.965 51 E HN 0.481 nan 8.360 nan 0.000 0.433 52 V N 4.215 124.164 119.914 0.058 0.000 2.617 52 V HA -0.009 4.111 4.120 0.000 0.000 0.304 52 V C -2.006 174.138 176.094 0.083 0.000 1.040 52 V CA -0.987 61.336 62.300 0.038 0.000 1.149 52 V CB 0.041 31.880 31.823 0.027 0.000 0.914 52 V HN 0.605 nan 8.190 nan 0.000 0.487 53 P HA 0.354 nan 4.420 nan 0.000 0.268 53 P C 0.245 177.641 177.300 0.161 0.000 1.204 53 P CA 0.579 63.692 63.100 0.020 0.000 0.768 53 P CB 0.719 32.384 31.700 -0.059 0.000 0.842 54 G N 0.341 109.352 108.800 0.352 0.000 2.782 54 G HA2 0.345 4.305 3.960 0.000 0.000 0.304 54 G HA3 0.345 4.305 3.960 0.000 0.000 0.304 54 G C 0.607 175.547 174.900 0.066 0.000 1.315 54 G CA -0.214 44.961 45.100 0.125 0.000 0.791 54 G HN 0.312 nan 8.290 nan 0.000 0.519 55 S N -0.317 115.371 115.700 -0.020 0.000 2.515 55 S HA -0.121 4.349 4.470 0.000 0.000 0.231 55 S C 1.813 176.348 174.600 -0.109 0.000 0.987 55 S CA 1.522 59.697 58.200 -0.041 0.000 0.936 55 S CB -0.058 63.120 63.200 -0.037 0.000 0.766 55 S HN 0.705 nan 8.310 nan 0.000 0.528 56 Q N 1.228 120.886 119.800 -0.235 0.000 2.515 56 Q HA -0.008 4.332 4.340 0.000 0.000 0.212 56 Q C -0.562 175.159 176.000 -0.465 0.000 0.970 56 Q CA 0.806 56.379 55.803 -0.383 0.000 0.941 56 Q CB -0.678 27.747 28.738 -0.522 0.000 0.998 56 Q HN 0.772 nan 8.270 nan 0.000 0.518 57 H N 0.936 119.955 119.070 -0.085 0.000 2.469 57 H HA 0.493 5.051 4.556 0.004 0.000 0.342 57 H C 0.141 175.455 175.328 -0.023 0.000 1.115 57 H CA -0.942 55.073 56.048 -0.056 0.000 1.204 57 H CB 1.560 31.295 29.762 -0.045 0.000 1.492 57 H HN 0.218 nan 8.280 nan 0.000 0.499 58 I N -1.065 119.577 120.570 0.120 0.000 2.970 58 I HA 0.227 4.397 4.170 0.000 0.000 0.310 58 I C 0.382 176.543 176.117 0.073 0.000 1.010 58 I CA -0.716 60.631 61.300 0.078 0.000 1.228 58 I CB 1.032 39.072 38.000 0.068 0.000 1.433 58 I HN 0.465 nan 8.210 nan 0.000 0.573 59 D N 1.653 122.083 120.400 0.050 0.000 2.133 59 D HA -0.190 4.450 4.640 0.000 0.000 0.195 59 D C 2.327 178.648 176.300 0.035 0.000 0.997 59 D CA 2.170 56.192 54.000 0.037 0.000 0.840 59 D CB -0.218 40.599 40.800 0.028 0.000 0.947 59 D HN 0.795 nan 8.370 nan 0.000 0.452 60 S N 0.055 115.781 115.700 0.043 0.000 2.442 60 S HA -0.178 4.292 4.470 0.000 0.000 0.236 60 S C 1.734 176.361 174.600 0.045 0.000 1.007 60 S CA 0.773 58.999 58.200 0.043 0.000 0.965 60 S CB -0.348 62.883 63.200 0.052 0.000 0.773 60 S HN 0.332 nan 8.310 nan 0.000 0.504 61 Q N 0.352 120.184 119.800 0.053 0.000 2.432 61 Q HA 0.105 4.445 4.340 0.000 0.000 0.205 61 Q C 1.670 177.659 176.000 -0.019 0.000 0.945 61 Q CA 0.350 56.178 55.803 0.041 0.000 0.924 61 Q CB 0.044 28.835 28.738 0.088 0.000 1.016 61 Q HN 0.384 nan 8.270 nan 0.000 0.503 62 K N 1.344 121.733 120.400 -0.017 0.000 2.009 62 K HA -0.134 4.186 4.320 0.000 0.000 0.210 62 K C 1.761 178.342 176.600 -0.032 0.000 1.049 62 K CA 1.335 57.597 56.287 -0.042 0.000 0.929 62 K CB -0.220 32.268 32.500 -0.019 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.440 63 K N 0.526 120.920 120.400 -0.010 0.000 2.097 63 K HA -0.024 4.296 4.320 0.000 0.000 0.205 63 K C 2.174 178.772 176.600 -0.003 0.000 1.050 63 K CA 1.078 57.362 56.287 -0.004 0.000 0.938 63 K CB -0.123 32.380 32.500 0.005 0.000 0.718 63 K HN 0.140 nan 8.250 nan 0.000 0.442 64 A N 1.348 124.168 122.820 0.001 0.000 1.930 64 A HA -0.117 4.203 4.320 0.000 0.000 0.217 64 A C 2.061 179.645 177.584 -0.001 0.000 1.175 64 A CA 1.112 53.154 52.037 0.009 0.000 0.627 64 A CB -0.471 18.544 19.000 0.026 0.000 0.815 64 A HN 0.155 nan 8.150 nan 0.000 0.443 65 I N -0.283 120.267 120.570 -0.033 0.000 2.179 65 I HA -0.217 3.953 4.170 0.000 0.000 0.242 65 I C 2.416 178.519 176.117 -0.024 0.000 1.088 65 I CA 1.240 62.507 61.300 -0.054 0.000 1.357 65 I CB -0.294 37.612 38.000 -0.157 0.000 1.051 65 I HN 0.251 nan 8.210 nan 0.000 0.409 66 E N 0.560 120.748 120.200 -0.021 0.000 2.077 66 E HA -0.242 4.108 4.350 0.000 0.000 0.193 66 E C 2.135 178.742 176.600 0.012 0.000 0.989 66 E CA 1.021 57.419 56.400 -0.003 0.000 0.800 66 E CB -0.454 29.243 29.700 -0.004 0.000 0.746 66 E HN 0.435 nan 8.360 nan 0.000 0.452 67 R N 0.244 120.750 120.500 0.011 0.000 2.083 67 R HA -0.155 4.185 4.340 0.000 0.000 0.237 67 R C 2.334 178.649 176.300 0.025 0.000 1.137 67 R CA 1.809 57.919 56.100 0.017 0.000 0.951 67 R CB -0.241 30.067 30.300 0.014 0.000 0.851 67 R HN 0.081 nan 8.270 nan 0.000 0.434 68 M N 1.333 120.948 119.600 0.026 0.000 2.108 68 M HA -0.159 4.322 4.480 0.000 0.000 0.261 68 M C 1.684 178.018 176.300 0.057 0.000 1.066 68 M CA 1.883 57.205 55.300 0.037 0.000 1.107 68 M CB -0.063 32.559 32.600 0.036 0.000 1.356 68 M HN 0.051 nan 8.290 nan 0.000 0.406 69 K N -0.270 120.165 120.400 0.058 0.000 2.057 69 K HA -0.155 4.165 4.320 0.000 0.000 0.207 69 K C 1.649 178.313 176.600 0.106 0.000 1.049 69 K CA 1.520 57.863 56.287 0.094 0.000 0.931 69 K CB -0.416 32.128 32.500 0.074 0.000 0.714 69 K HN 0.362 nan 8.250 nan 0.000 0.440 70 D N 0.297 120.735 120.400 0.063 0.000 2.116 70 D HA -0.149 4.491 4.640 0.000 0.000 0.193 70 D C 1.876 178.199 176.300 0.037 0.000 0.998 70 D CA 1.468 55.493 54.000 0.043 0.000 0.836 70 D CB -0.495 40.320 40.800 0.026 0.000 0.951 70 D HN 0.131 nan 8.370 nan 0.000 0.449 71 T N 0.847 115.427 114.554 0.044 0.000 2.777 71 T HA -0.042 4.308 4.350 0.000 0.000 0.266 71 T C 2.195 176.931 174.700 0.060 0.000 1.040 71 T CA 0.499 62.624 62.100 0.041 0.000 1.141 71 T CB -0.246 68.643 68.868 0.036 0.000 0.868 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.512 121.794 121.223 0.097 0.000 2.046 72 L HA -0.082 4.258 4.340 0.000 0.000 0.208 72 L C 2.843 179.782 176.870 0.114 0.000 1.077 72 L CA 1.364 56.293 54.840 0.149 0.000 0.747 72 L CB -0.515 41.670 42.059 0.210 0.000 0.896 72 L HN 0.174 nan 8.230 nan 0.000 0.432 73 R N 0.448 120.957 120.500 0.015 0.000 2.070 73 R HA -0.209 4.131 4.340 0.000 0.000 0.233 73 R C 2.333 178.546 176.300 -0.146 0.000 1.137 73 R CA 1.789 57.696 56.100 -0.321 0.000 0.945 73 R CB -0.293 29.817 30.300 -0.317 0.000 0.845 73 R HN 0.187 nan 8.270 nan 0.000 0.430 74 I N 0.903 121.437 120.570 -0.059 0.000 2.394 74 I HA -0.186 3.984 4.170 0.000 0.000 0.251 74 I C 1.682 177.788 176.117 -0.018 0.000 1.136 74 I CA 1.699 62.976 61.300 -0.038 0.000 1.425 74 I CB -0.254 37.733 38.000 -0.022 0.000 1.079 74 I HN 0.187 nan 8.210 nan 0.000 0.425 75 T N -0.318 114.246 114.554 0.016 0.000 2.746 75 T HA -0.249 4.101 4.350 0.000 0.000 0.267 75 T C 1.730 176.451 174.700 0.035 0.000 1.039 75 T CA 1.994 64.116 62.100 0.037 0.000 1.142 75 T CB -0.593 68.322 68.868 0.077 0.000 0.866 75 T HN 0.495 nan 8.240 nan 0.000 0.444 76 Y N 1.797 122.067 120.300 -0.051 0.000 2.128 76 Y HA -0.099 4.447 4.550 -0.007 0.000 0.284 76 Y C 1.994 177.850 175.900 -0.075 0.000 1.154 76 Y CA 1.227 59.289 58.100 -0.063 0.000 1.149 76 Y CB -0.562 37.831 38.460 -0.112 0.000 0.976 76 Y HN 0.121 nan 8.280 nan 0.000 0.505 77 L N -0.388 120.733 121.223 -0.170 0.000 2.131 77 L HA -0.174 4.166 4.340 0.000 0.000 0.210 77 L C 2.251 179.000 176.870 -0.202 0.000 1.092 77 L CA 1.866 56.581 54.840 -0.207 0.000 0.759 77 L CB -0.841 41.170 42.059 -0.078 0.000 0.903 77 L HN 0.408 nan 8.230 nan 0.000 0.435 78 T N -4.548 109.921 114.554 -0.141 0.000 3.107 78 T HA 0.073 4.423 4.350 0.000 0.000 0.249 78 T C 0.632 175.267 174.700 -0.107 0.000 1.096 78 T CA -0.170 61.869 62.100 -0.101 0.000 1.012 78 T CB -0.030 68.804 68.868 -0.057 0.000 0.977 78 T HN 0.367 nan 8.240 nan 0.000 0.527 79 E N 0.805 120.909 120.200 -0.160 0.000 2.586 79 E HA -0.145 4.205 4.350 0.000 0.000 0.259 79 E C -0.773 175.801 176.600 -0.043 0.000 1.107 79 E CA 0.414 56.739 56.400 -0.124 0.000 0.754 79 E CB -2.284 27.346 29.700 -0.117 0.000 1.335 79 E HN 0.512 nan 8.360 nan 0.000 0.411 80 T N 1.187 115.728 114.554 -0.022 0.000 2.870 80 T HA 0.097 4.447 4.350 0.000 0.000 0.300 80 T C 0.423 175.148 174.700 0.042 0.000 0.989 80 T CA -0.171 61.934 62.100 0.008 0.000 1.139 80 T CB 0.962 69.836 68.868 0.010 0.000 0.920 80 T HN 0.116 nan 8.240 nan 0.000 0.537 81 K N 3.962 124.383 120.400 0.036 0.000 2.416 81 K HA 0.187 4.508 4.320 0.000 0.000 0.283 81 K C -0.210 176.418 176.600 0.048 0.000 1.037 81 K CA -0.180 56.136 56.287 0.049 0.000 0.995 81 K CB 0.217 32.732 32.500 0.025 0.000 0.938 81 K HN 0.541 nan 8.250 nan 0.000 0.475 82 I N 4.015 124.627 120.570 0.071 0.000 2.428 82 I HA -0.037 4.133 4.170 0.000 0.000 0.289 82 I C 1.054 177.152 176.117 -0.031 0.000 1.019 82 I CA -0.207 61.114 61.300 0.035 0.000 1.351 82 I CB 1.361 39.410 38.000 0.082 0.000 1.412 82 I HN 0.807 nan 8.210 nan 0.000 0.513 83 D N 5.309 125.687 120.400 -0.037 0.000 2.278 83 D HA 0.070 4.710 4.640 0.000 0.000 0.228 83 D C 0.170 176.423 176.300 -0.078 0.000 1.020 83 D CA 1.442 55.412 54.000 -0.050 0.000 0.922 83 D CB 0.471 41.250 40.800 -0.035 0.000 1.051 83 D HN 0.376 nan 8.370 nan 0.000 0.452 84 K N -0.486 119.868 120.400 -0.077 0.000 2.385 84 K HA 0.595 4.915 4.320 0.000 0.000 0.248 84 K C -1.019 175.507 176.600 -0.123 0.000 0.955 84 K CA -0.719 55.512 56.287 -0.093 0.000 0.816 84 K CB 2.656 35.112 32.500 -0.073 0.000 1.250 84 K HN 0.034 nan 8.250 nan 0.000 0.434 85 L N 1.342 122.471 121.223 -0.157 0.000 2.362 85 L HA 0.438 4.779 4.340 0.000 0.000 0.275 85 L C -0.774 175.995 176.870 -0.168 0.000 0.998 85 L CA -1.016 53.693 54.840 -0.219 0.000 0.820 85 L CB 1.892 43.682 42.059 -0.448 0.000 1.270 85 L HN 0.687 nan 8.230 nan 0.000 0.415 86 c N 5.384 123.868 118.600 -0.192 0.000 2.285 86 c HA 0.726 5.297 4.570 0.000 0.000 0.335 86 c C 0.154 174.066 174.090 -0.297 0.000 1.267 86 c CA -0.475 55.724 56.329 -0.217 0.000 1.762 86 c CB -0.134 42.225 42.510 -0.252 0.000 2.365 86 c HN 0.601 nan 8.230 nan 0.000 0.527 87 V N 4.914 124.706 119.914 -0.203 0.000 2.823 87 V HA 0.685 4.806 4.120 0.000 0.000 0.312 87 V C -0.698 175.322 176.094 -0.122 0.000 1.072 87 V CA -0.897 61.325 62.300 -0.131 0.000 0.937 87 V CB 1.629 33.514 31.823 0.104 0.000 1.013 87 V HN 0.910 nan 8.190 nan 0.000 0.430 88 W N 3.770 125.116 121.300 0.076 0.000 2.345 88 W HA 0.308 4.966 4.660 -0.003 0.000 0.308 88 W C 0.608 177.195 176.519 0.113 0.000 1.273 88 W CA -0.078 57.312 57.345 0.075 0.000 1.243 88 W CB 1.136 30.620 29.460 0.041 0.000 1.260 88 W HN 1.021 nan 8.180 nan 0.000 0.509 89 N N 1.212 120.100 118.700 0.314 0.000 2.322 89 N HA -0.152 4.588 4.740 0.000 0.000 0.194 89 N C 0.391 176.014 175.510 0.188 0.000 1.126 89 N CA 0.138 53.334 53.050 0.244 0.000 0.845 89 N CB -0.447 38.166 38.487 0.212 0.000 0.976 89 N HN 0.256 nan 8.380 nan 0.000 0.475 90 N N 0.300 119.115 118.700 0.191 0.000 2.295 90 N HA 0.044 4.785 4.740 0.000 0.000 0.221 90 N C -0.616 174.944 175.510 0.084 0.000 1.129 90 N CA 0.009 53.128 53.050 0.115 0.000 0.836 90 N CB 0.253 38.794 38.487 0.090 0.000 1.040 90 N HN -0.007 nan 8.380 nan 0.000 0.494 91 K N -0.176 120.292 120.400 0.112 0.000 2.477 91 K HA 0.449 4.769 4.320 0.000 0.000 0.255 91 K C -0.978 175.670 176.600 0.079 0.000 0.952 91 K CA -0.390 55.946 56.287 0.081 0.000 0.826 91 K CB 2.021 34.578 32.500 0.095 0.000 1.331 91 K HN -0.051 nan 8.250 nan 0.000 0.437 92 T N 2.901 117.481 114.554 0.044 0.000 2.840 92 T HA 0.420 4.770 4.350 0.000 0.000 0.287 92 T C -2.351 172.353 174.700 0.007 0.000 0.991 92 T CA -1.339 60.774 62.100 0.021 0.000 0.964 92 T CB 1.521 70.394 68.868 0.007 0.000 0.954 92 T HN 0.254 nan 8.240 nan 0.000 0.438 93 P HA 0.164 nan 4.420 nan 0.000 0.271 93 P C 0.108 177.442 177.300 0.058 0.000 1.233 93 P CA -0.520 62.564 63.100 -0.026 0.000 0.789 93 P CB 0.382 32.042 31.700 -0.068 0.000 0.951 94 N N -0.361 118.387 118.700 0.079 0.000 2.353 94 N HA 0.077 4.817 4.740 0.000 0.000 0.248 94 N C -0.025 175.683 175.510 0.331 0.000 1.240 94 N CA 0.289 53.486 53.050 0.246 0.000 0.862 94 N CB 0.189 38.885 38.487 0.349 0.000 1.086 94 N HN 0.304 nan 8.380 nan 0.000 0.453 95 S N 2.618 118.521 115.700 0.339 0.000 2.442 95 S HA 0.338 4.808 4.470 0.000 0.000 0.297 95 S C -0.117 174.694 174.600 0.351 0.000 1.131 95 S CA -0.858 57.557 58.200 0.358 0.000 1.092 95 S CB 0.305 63.741 63.200 0.394 0.000 0.998 95 S HN 0.329 nan 8.310 nan 0.000 0.478 96 I N 4.876 125.582 120.570 0.226 0.000 2.533 96 I HA 0.185 4.355 4.170 0.000 0.000 0.284 96 I C 1.206 177.332 176.117 0.014 0.000 1.109 96 I CA -0.146 61.181 61.300 0.046 0.000 1.412 96 I CB 1.052 39.062 38.000 0.018 0.000 1.396 96 I HN 0.875 nan 8.210 nan 0.000 0.543 97 A N 5.460 128.071 122.820 -0.348 0.000 1.993 97 A HA 0.701 5.021 4.320 0.000 0.000 0.207 97 A C 0.833 178.230 177.584 -0.312 0.000 1.224 97 A CA 0.769 52.438 52.037 -0.614 0.000 0.749 97 A CB 0.258 18.382 19.000 -1.460 0.000 0.884 97 A HN 0.751 nan 8.150 nan 0.000 0.467 98 A N -1.111 121.555 122.820 -0.258 0.000 2.612 98 A HA 0.684 5.004 4.320 0.000 0.000 0.293 98 A C -1.313 176.194 177.584 -0.129 0.000 1.075 98 A CA -0.256 51.686 52.037 -0.159 0.000 0.680 98 A CB 0.728 19.633 19.000 -0.158 0.000 1.279 98 A HN 0.660 nan 8.150 nan 0.000 0.411 99 I N 0.969 121.491 120.570 -0.080 0.000 2.686 99 I HA 0.710 4.880 4.170 0.000 0.000 0.295 99 I C -0.315 175.775 176.117 -0.045 0.000 1.114 99 I CA -0.303 60.959 61.300 -0.063 0.000 1.038 99 I CB 2.278 40.262 38.000 -0.027 0.000 1.238 99 I HN 0.944 nan 8.210 nan 0.000 0.420 100 S N 6.769 122.442 115.700 -0.044 0.000 2.568 100 S HA 0.831 5.301 4.470 0.000 0.000 0.293 100 S C -0.922 173.666 174.600 -0.020 0.000 1.089 100 S CA -0.837 57.345 58.200 -0.030 0.000 0.945 100 S CB 2.093 65.272 63.200 -0.035 0.000 1.077 100 S HN 0.617 nan 8.310 nan 0.000 0.485 101 M N 2.164 121.757 119.600 -0.011 0.000 2.386 101 M HA 0.510 4.990 4.480 0.000 0.000 0.293 101 M C -0.999 175.297 176.300 -0.006 0.000 1.120 101 M CA -0.455 54.842 55.300 -0.004 0.000 0.909 101 M CB 2.775 35.379 32.600 0.006 0.000 1.661 101 M HN 0.917 nan 8.290 nan 0.000 0.452 102 K N 0.931 121.327 120.400 -0.007 0.000 2.385 102 K HA 0.756 5.076 4.320 0.000 0.000 0.248 102 K C -1.361 175.237 176.600 -0.005 0.000 0.955 102 K CA -0.921 55.361 56.287 -0.007 0.000 0.816 102 K CB 2.264 34.758 32.500 -0.010 0.000 1.250 102 K HN 0.550 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667