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 2qal_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.368 176.300 0.113 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 R N 1.109 121.626 120.500 0.028 0.000 2.442 2 R HA 0.289 4.629 4.340 0.000 0.000 0.291 2 R C -0.780 175.345 176.300 -0.291 0.000 1.069 2 R CA 0.056 56.072 56.100 -0.139 0.000 1.022 2 R CB 0.449 30.585 30.300 -0.275 0.000 0.976 2 R HN 0.597 nan 8.270 nan 0.000 0.443 3 H N 2.742 121.541 119.070 -0.452 0.000 2.551 3 H HA 0.146 4.702 4.556 0.000 0.000 0.358 3 H C -0.908 174.078 175.328 -0.569 0.000 1.151 3 H CA -0.333 55.513 56.048 -0.336 0.000 1.374 3 H CB 0.870 30.544 29.762 -0.147 0.000 1.473 3 H HN 0.460 nan 8.280 nan 0.000 0.574 4 Y N 0.211 120.620 120.300 0.183 0.000 2.330 4 Y HA 0.055 4.605 4.550 0.000 0.000 0.324 4 Y C -0.116 175.851 175.900 0.111 0.000 1.093 4 Y CA -0.915 57.257 58.100 0.120 0.000 1.103 4 Y CB 1.359 39.874 38.460 0.092 0.000 1.183 4 Y HN 0.646 nan 8.280 nan 0.000 0.433 5 E N 4.577 124.923 120.200 0.242 0.000 1.893 5 E HA 0.327 4.677 4.350 0.000 0.000 0.269 5 E C -0.814 175.872 176.600 0.143 0.000 1.129 5 E CA -0.558 55.944 56.400 0.170 0.000 0.904 5 E CB 0.196 29.976 29.700 0.133 0.000 1.077 5 E HN 0.607 nan 8.360 nan 0.000 0.407 6 I N 3.431 124.089 120.570 0.146 0.000 2.396 6 I HA 0.310 4.480 4.170 0.000 0.000 0.292 6 I C -1.264 174.890 176.117 0.062 0.000 0.999 6 I CA -0.516 60.851 61.300 0.112 0.000 1.310 6 I CB 1.746 39.843 38.000 0.162 0.000 1.404 6 I HN 0.220 nan 8.210 nan 0.000 0.496 7 V N 9.115 129.020 119.914 -0.015 0.000 2.439 7 V HA 0.536 4.656 4.120 0.000 0.000 0.277 7 V C -1.285 174.692 176.094 -0.195 0.000 1.008 7 V CA -0.458 61.751 62.300 -0.151 0.000 0.846 7 V CB 0.670 32.386 31.823 -0.179 0.000 1.031 7 V HN 0.696 nan 8.190 nan 0.000 0.441 8 F N 5.965 125.691 119.950 -0.373 0.000 2.436 8 F HA 0.865 5.392 4.527 0.000 0.000 0.340 8 F C -0.340 175.231 175.800 -0.381 0.000 1.113 8 F CA -1.145 56.553 58.000 -0.502 0.000 1.022 8 F CB 1.641 40.109 39.000 -0.886 0.000 1.128 8 F HN 0.468 nan 8.300 nan 0.000 0.466 9 M N 4.375 123.714 119.600 -0.434 0.000 2.268 9 M HA 0.787 5.267 4.480 0.000 0.000 0.344 9 M C -1.492 174.685 176.300 -0.205 0.000 1.106 9 M CA -0.905 54.085 55.300 -0.517 0.000 1.010 9 M CB 1.701 33.682 32.600 -1.032 0.000 1.649 9 M HN 0.457 nan 8.290 nan 0.000 0.443 10 V N 0.660 120.527 119.914 -0.077 0.000 3.096 10 V HA 0.314 4.434 4.120 0.000 0.000 0.319 10 V C 0.430 176.563 176.094 0.065 0.000 1.082 10 V CA -0.812 61.517 62.300 0.049 0.000 1.022 10 V CB 1.379 33.250 31.823 0.079 0.000 1.103 10 V HN 0.840 nan 8.190 nan 0.000 0.455 11 H N 4.677 123.755 119.070 0.013 0.000 2.928 11 H HA 0.070 4.626 4.556 0.000 0.000 0.338 11 H C -1.621 173.731 175.328 0.041 0.000 1.047 11 H CA -1.183 54.876 56.048 0.017 0.000 1.435 11 H CB 1.768 31.539 29.762 0.015 0.000 1.428 11 H HN 0.360 nan 8.280 nan 0.000 0.590 12 P HA -0.163 nan 4.420 nan 0.000 0.214 12 P C 0.349 177.770 177.300 0.203 0.000 1.163 12 P CA 1.245 64.364 63.100 0.031 0.000 0.883 12 P CB 0.274 31.902 31.700 -0.119 0.000 0.788 13 D N -0.504 120.139 120.400 0.406 0.000 2.396 13 D HA -0.003 4.637 4.640 0.000 0.000 0.255 13 D C 1.371 177.780 176.300 0.181 0.000 1.224 13 D CA 0.593 54.762 54.000 0.282 0.000 0.894 13 D CB -0.315 40.650 40.800 0.274 0.000 0.939 13 D HN 0.214 nan 8.370 nan 0.000 0.506 14 Q N -1.316 118.602 119.800 0.197 0.000 2.081 14 Q HA 0.161 4.501 4.340 0.000 0.000 0.220 14 Q C 1.407 177.424 176.000 0.029 0.000 0.775 14 Q CA 0.010 55.861 55.803 0.080 0.000 0.983 14 Q CB 0.707 29.491 28.738 0.076 0.000 1.188 14 Q HN 0.035 nan 8.270 nan 0.000 0.458 15 S N 2.052 117.783 115.700 0.053 0.000 2.400 15 S HA -0.198 4.272 4.470 0.000 0.000 0.234 15 S C 1.543 176.102 174.600 -0.068 0.000 1.049 15 S CA 1.784 59.968 58.200 -0.027 0.000 1.039 15 S CB 0.028 63.352 63.200 0.207 0.000 0.856 15 S HN 0.462 nan 8.310 nan 0.000 0.465 16 E N 1.239 121.437 120.200 -0.004 0.000 2.333 16 E HA -0.179 4.171 4.350 0.000 0.000 0.198 16 E C 1.652 178.234 176.600 -0.029 0.000 1.007 16 E CA 0.812 57.209 56.400 -0.005 0.000 0.845 16 E CB -0.430 29.275 29.700 0.007 0.000 0.766 16 E HN 0.640 nan 8.360 nan 0.000 0.507 17 Q N 0.552 120.326 119.800 -0.044 0.000 2.212 17 Q HA -0.006 4.334 4.340 0.000 0.000 0.199 17 Q C 2.454 178.419 176.000 -0.060 0.000 0.950 17 Q CA 0.757 56.536 55.803 -0.040 0.000 0.863 17 Q CB 0.077 28.806 28.738 -0.015 0.000 0.944 17 Q HN 0.132 nan 8.270 nan 0.000 0.465 18 V N 2.575 122.414 119.914 -0.124 0.000 2.252 18 V HA -0.296 3.824 4.120 0.000 0.000 0.255 18 V C -0.568 175.500 176.094 -0.044 0.000 1.071 18 V CA 2.580 64.794 62.300 -0.144 0.000 1.050 18 V CB -1.977 29.560 31.823 -0.477 0.000 0.654 18 V HN 0.376 nan 8.190 nan 0.000 0.448 19 P HA -0.136 nan 4.420 nan 0.000 0.216 19 P C 1.789 179.061 177.300 -0.048 0.000 1.153 19 P CA 2.282 65.373 63.100 -0.015 0.000 0.848 19 P CB -0.329 31.369 31.700 -0.004 0.000 0.787 20 G N 0.439 109.199 108.800 -0.067 0.000 2.433 20 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 20 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 20 G C 1.720 176.497 174.900 -0.205 0.000 1.186 20 G CA 1.393 46.432 45.100 -0.102 0.000 0.779 20 G HN 0.179 nan 8.290 nan 0.000 0.543 21 M N 0.185 119.639 119.600 -0.244 0.000 2.110 21 M HA -0.084 4.396 4.480 0.000 0.000 0.257 21 M C 2.623 178.377 176.300 -0.910 0.000 1.071 21 M CA 1.553 56.489 55.300 -0.607 0.000 1.096 21 M CB -0.742 31.716 32.600 -0.236 0.000 1.300 21 M HN 0.192 nan 8.290 nan 0.000 0.411 22 I N 0.035 120.435 120.570 -0.283 0.000 2.091 22 I HA -0.326 3.844 4.170 0.000 0.000 0.239 22 I C 2.561 178.620 176.117 -0.097 0.000 1.061 22 I CA 1.803 63.077 61.300 -0.043 0.000 1.317 22 I CB -0.715 37.346 38.000 0.101 0.000 1.031 22 I HN 0.411 nan 8.210 nan 0.000 0.401 23 E N 0.785 120.927 120.200 -0.098 0.000 2.171 23 E HA -0.263 4.087 4.350 0.000 0.000 0.197 23 E C 2.342 178.891 176.600 -0.085 0.000 0.997 23 E CA 1.284 57.646 56.400 -0.064 0.000 0.810 23 E CB 0.092 29.759 29.700 -0.056 0.000 0.738 23 E HN 0.360 nan 8.360 nan 0.000 0.467 24 R N -0.888 119.500 120.500 -0.188 0.000 2.052 24 R HA -0.075 4.265 4.340 0.000 0.000 0.226 24 R C 2.338 178.626 176.300 -0.021 0.000 1.145 24 R CA 1.589 57.602 56.100 -0.145 0.000 0.952 24 R CB -0.385 29.776 30.300 -0.231 0.000 0.847 24 R HN 0.320 nan 8.270 nan 0.000 0.431 25 Y N 0.787 121.059 120.300 -0.046 0.000 2.014 25 Y HA -0.344 4.206 4.550 0.000 0.000 0.272 25 Y C 2.957 178.846 175.900 -0.019 0.000 1.164 25 Y CA 1.273 59.336 58.100 -0.062 0.000 1.114 25 Y CB -1.077 37.350 38.460 -0.055 0.000 0.961 25 Y HN 0.307 nan 8.280 nan 0.000 0.489 26 T N -0.956 113.706 114.554 0.180 0.000 2.620 26 T HA -0.366 3.984 4.350 0.000 0.000 0.267 26 T C 1.970 176.706 174.700 0.059 0.000 1.044 26 T CA 1.570 63.733 62.100 0.105 0.000 1.161 26 T CB -1.043 67.872 68.868 0.078 0.000 0.862 26 T HN 0.433 nan 8.240 nan 0.000 0.438 27 A N 2.337 125.179 122.820 0.038 0.000 1.858 27 A HA 0.275 4.595 4.320 0.000 0.000 0.216 27 A C 2.951 180.547 177.584 0.021 0.000 1.190 27 A CA 2.449 54.496 52.037 0.018 0.000 0.617 27 A CB -1.582 17.420 19.000 0.002 0.000 0.827 27 A HN 0.903 nan 8.150 nan 0.000 0.443 28 A N 0.050 122.888 122.820 0.031 0.000 1.892 28 A HA -0.179 4.142 4.320 0.000 0.000 0.218 28 A C 2.140 179.735 177.584 0.019 0.000 1.188 28 A CA 1.793 53.843 52.037 0.022 0.000 0.631 28 A CB -0.746 18.271 19.000 0.029 0.000 0.822 28 A HN 0.547 nan 8.150 nan 0.000 0.447 29 I N -0.509 120.081 120.570 0.033 0.000 2.113 29 I HA -0.241 3.929 4.170 0.000 0.000 0.238 29 I C 2.642 178.771 176.117 0.021 0.000 1.070 29 I CA 1.878 63.197 61.300 0.031 0.000 1.332 29 I CB -1.029 37.000 38.000 0.049 0.000 1.044 29 I HN 0.290 nan 8.210 nan 0.000 0.402 30 T N 0.682 115.246 114.554 0.016 0.000 2.720 30 T HA -0.150 4.200 4.350 0.000 0.000 0.268 30 T C 2.001 176.703 174.700 0.004 0.000 1.037 30 T CA 1.442 63.544 62.100 0.003 0.000 1.144 30 T CB -1.005 67.862 68.868 -0.002 0.000 0.864 30 T HN 0.599 nan 8.240 nan 0.000 0.444 31 G N 1.364 110.168 108.800 0.005 0.000 2.475 31 G HA2 -0.063 3.897 3.960 0.000 0.000 0.220 31 G HA3 -0.063 3.897 3.960 0.000 0.000 0.220 31 G C 1.217 176.119 174.900 0.004 0.000 1.125 31 G CA 0.710 45.812 45.100 0.003 0.000 0.755 31 G HN 0.680 nan 8.290 nan 0.000 0.565 32 A N 0.076 122.900 122.820 0.007 0.000 2.797 32 A HA 0.483 4.803 4.320 0.000 0.000 0.287 32 A C 0.789 178.382 177.584 0.014 0.000 1.369 32 A CA 0.394 52.437 52.037 0.010 0.000 0.968 32 A CB -0.166 18.841 19.000 0.012 0.000 1.069 32 A HN 0.256 nan 8.150 nan 0.000 0.571 33 E N -1.495 118.711 120.200 0.010 0.000 2.791 33 E HA -0.187 4.163 4.350 0.000 0.000 0.271 33 E C 0.710 177.317 176.600 0.011 0.000 1.044 33 E CA 0.942 57.348 56.400 0.009 0.000 0.814 33 E CB -2.238 27.470 29.700 0.014 0.000 1.400 33 E HN 0.835 nan 8.360 nan 0.000 0.423 34 G N 0.541 109.347 108.800 0.011 0.000 2.631 34 G HA2 0.331 4.292 3.960 0.000 0.000 0.271 34 G HA3 0.331 4.292 3.960 0.000 0.000 0.271 34 G C -0.082 174.807 174.900 -0.017 0.000 1.302 34 G CA 0.058 45.166 45.100 0.013 0.000 1.002 34 G HN 0.042 nan 8.290 nan 0.000 0.519 35 K N -0.149 120.228 120.400 -0.038 0.000 2.762 35 K HA 0.236 4.556 4.320 0.000 0.000 0.272 35 K C -0.746 175.703 176.600 -0.251 0.000 1.093 35 K CA -0.481 55.715 56.287 -0.152 0.000 1.048 35 K CB 0.707 33.132 32.500 -0.126 0.000 1.304 35 K HN 0.397 nan 8.250 nan 0.000 0.511 36 I N 3.991 124.433 120.570 -0.213 0.000 2.471 36 I HA 0.095 4.266 4.170 0.000 0.000 0.286 36 I C 0.515 176.458 176.117 -0.290 0.000 1.079 36 I CA -0.130 61.090 61.300 -0.134 0.000 1.398 36 I CB 0.763 38.745 38.000 -0.031 0.000 1.403 36 I HN 0.695 nan 8.210 nan 0.000 0.530 37 H N 4.560 123.633 119.070 0.005 0.000 2.755 37 H HA 0.380 4.936 4.556 0.000 0.000 0.273 37 H C 0.137 175.489 175.328 0.040 0.000 1.055 37 H CA -0.202 55.852 56.048 0.010 0.000 1.191 37 H CB 0.608 30.363 29.762 -0.013 0.000 1.536 37 H HN 0.507 nan 8.280 nan 0.000 0.529 38 R N 0.475 121.057 120.500 0.136 0.000 2.741 38 R HA 0.434 4.775 4.340 0.000 0.000 0.276 38 R C -2.422 173.943 176.300 0.109 0.000 1.028 38 R CA -0.829 55.344 56.100 0.122 0.000 0.865 38 R CB 1.466 31.850 30.300 0.139 0.000 1.268 38 R HN 0.013 nan 8.270 nan 0.000 0.475 39 L N 2.190 123.478 121.223 0.109 0.000 2.902 39 L HA 0.377 4.717 4.340 0.000 0.000 0.261 39 L C -1.875 175.062 176.870 0.113 0.000 0.928 39 L CA -0.073 54.828 54.840 0.102 0.000 1.024 39 L CB 1.964 44.080 42.059 0.095 0.000 1.629 39 L HN 0.893 nan 8.230 nan 0.000 0.478 40 E N 2.859 123.115 120.200 0.094 0.000 2.290 40 E HA 0.300 4.650 4.350 0.000 0.000 0.274 40 E C -1.401 175.242 176.600 0.072 0.000 0.889 40 E CA -0.705 55.799 56.400 0.172 0.000 0.760 40 E CB 2.824 32.778 29.700 0.423 0.000 1.206 40 E HN 0.345 nan 8.360 nan 0.000 0.419 41 D N 3.043 123.549 120.400 0.177 0.000 2.505 41 D HA 0.099 4.739 4.640 0.000 0.000 0.242 41 D C -0.095 176.366 176.300 0.268 0.000 1.136 41 D CA -0.499 53.589 54.000 0.147 0.000 0.954 41 D CB 0.219 41.109 40.800 0.149 0.000 1.002 41 D HN 0.492 nan 8.370 nan 0.000 0.512 42 W N 3.038 124.324 121.300 -0.022 0.000 2.721 42 W HA 0.150 4.810 4.660 0.000 0.000 0.245 42 W C 1.661 178.078 176.519 -0.170 0.000 1.276 42 W CA 0.217 57.516 57.345 -0.077 0.000 1.342 42 W CB -1.215 28.198 29.460 -0.078 0.000 1.135 42 W HN 0.493 nan 8.180 nan 0.000 0.654 43 G N 0.693 109.437 108.800 -0.094 0.000 2.591 43 G HA2 -0.371 3.590 3.960 0.000 0.000 0.278 43 G HA3 -0.371 3.590 3.960 0.000 0.000 0.278 43 G C 0.347 174.886 174.900 -0.601 0.000 1.293 43 G CA 0.200 44.833 45.100 -0.779 0.000 0.930 43 G HN 0.254 nan 8.290 nan 0.000 0.562 44 R N 0.132 120.340 120.500 -0.486 0.000 2.817 44 R HA 0.440 4.780 4.340 0.000 0.000 0.264 44 R C 0.778 177.044 176.300 -0.056 0.000 1.009 44 R CA 1.016 57.026 56.100 -0.150 0.000 1.133 44 R CB 0.174 30.432 30.300 -0.070 0.000 1.013 44 R HN 0.885 nan 8.270 nan 0.000 0.453 45 R N 1.691 122.196 120.500 0.007 0.000 2.858 45 R HA -0.002 4.338 4.340 0.000 0.000 0.252 45 R C -1.631 174.671 176.300 0.003 0.000 1.063 45 R CA -0.683 55.400 56.100 -0.028 0.000 0.955 45 R CB 0.887 31.120 30.300 -0.112 0.000 1.259 45 R HN 0.693 nan 8.270 nan 0.000 0.477 46 Q N 2.194 121.977 119.800 -0.027 0.000 2.540 46 Q HA 0.286 4.626 4.340 0.000 0.000 0.256 46 Q C -1.027 174.971 176.000 -0.002 0.000 1.084 46 Q CA 0.439 56.240 55.803 -0.004 0.000 0.956 46 Q CB 0.685 29.412 28.738 -0.017 0.000 1.303 46 Q HN 0.503 nan 8.270 nan 0.000 0.509 47 L N 2.132 123.362 121.223 0.012 0.000 2.362 47 L HA 0.538 4.879 4.340 0.000 0.000 0.271 47 L C 0.543 177.383 176.870 -0.049 0.000 1.002 47 L CA -0.538 54.286 54.840 -0.027 0.000 0.818 47 L CB 1.763 43.796 42.059 -0.044 0.000 1.298 47 L HN 0.905 nan 8.230 nan 0.000 0.420 48 A N 2.856 125.626 122.820 -0.083 0.000 1.883 48 A HA -0.100 4.220 4.320 0.000 0.000 0.217 48 A C 0.358 178.001 177.584 0.098 0.000 1.186 48 A CA 1.641 53.693 52.037 0.025 0.000 0.624 48 A CB -0.362 18.711 19.000 0.122 0.000 0.822 48 A HN 0.686 nan 8.150 nan 0.000 0.444 49 Y N -3.764 116.560 120.300 0.040 0.000 2.545 49 Y HA 0.650 5.201 4.550 0.000 0.000 0.348 49 Y C -2.945 172.989 175.900 0.056 0.000 1.002 49 Y CA -3.506 54.611 58.100 0.028 0.000 1.039 49 Y CB 0.731 39.204 38.460 0.023 0.000 1.271 49 Y HN -0.098 nan 8.280 nan 0.000 0.467 50 P HA 0.093 nan 4.420 nan 0.000 0.244 50 P C -0.221 177.186 177.300 0.179 0.000 1.723 50 P CA 0.385 63.591 63.100 0.177 0.000 1.110 50 P CB -0.115 31.712 31.700 0.211 0.000 1.972 51 I N 1.853 122.471 120.570 0.080 0.000 2.662 51 I HA -0.068 4.103 4.170 0.000 0.000 0.285 51 I C 0.804 176.970 176.117 0.082 0.000 1.161 51 I CA 0.455 61.840 61.300 0.141 0.000 1.415 51 I CB -0.480 37.520 38.000 0.000 0.000 1.385 51 I HN 0.228 nan 8.210 nan 0.000 0.552 52 N N 5.690 124.453 118.700 0.104 0.000 2.727 52 N HA -0.264 4.476 4.740 0.000 0.000 0.249 52 N C -0.324 175.226 175.510 0.066 0.000 1.048 52 N CA 1.391 54.485 53.050 0.073 0.000 0.714 52 N CB -0.404 38.116 38.487 0.055 0.000 0.959 52 N HN 0.772 nan 8.380 nan 0.000 0.544 53 K N -2.071 118.378 120.400 0.083 0.000 2.929 53 K HA -0.156 4.164 4.320 0.000 0.000 0.841 53 K C -0.299 176.327 176.600 0.043 0.000 2.475 53 K CA 0.673 57.007 56.287 0.078 0.000 1.503 53 K CB -0.606 31.931 32.500 0.061 0.000 2.737 53 K HN 0.539 nan 8.250 nan 0.000 0.174 54 L N -0.144 121.069 121.223 -0.017 0.000 0.597 54 L HA -0.235 4.105 4.340 0.000 0.000 0.356 54 L C 0.960 177.819 176.870 -0.019 0.000 1.000 54 L CA 1.417 56.129 54.840 -0.214 0.000 1.223 54 L CB -1.302 40.620 42.059 -0.227 0.000 0.012 54 L HN 0.957 nan 8.230 nan 0.000 0.096 55 H N -0.388 118.661 119.070 -0.035 0.000 2.567 55 H HA 0.536 5.092 4.556 0.000 0.000 0.267 55 H C -0.050 175.258 175.328 -0.033 0.000 1.148 55 H CA -0.221 55.809 56.048 -0.030 0.000 1.031 55 H CB 0.562 30.317 29.762 -0.012 0.000 1.691 55 H HN 0.430 nan 8.280 nan 0.000 0.588 56 K N 0.752 121.141 120.400 -0.019 0.000 2.525 56 K HA 0.767 5.087 4.320 0.000 0.000 0.254 56 K C -1.112 175.471 176.600 -0.028 0.000 0.934 56 K CA -0.555 55.725 56.287 -0.010 0.000 0.802 56 K CB 3.222 35.702 32.500 -0.035 0.000 1.295 56 K HN 0.192 nan 8.250 nan 0.000 0.433 57 A N 1.325 124.187 122.820 0.069 0.000 2.539 57 A HA 0.499 4.819 4.320 0.000 0.000 0.296 57 A C -1.815 175.882 177.584 0.188 0.000 1.073 57 A CA -0.648 51.426 52.037 0.062 0.000 0.700 57 A CB 1.080 20.065 19.000 -0.025 0.000 1.296 57 A HN 0.876 nan 8.150 nan 0.000 0.405 58 H N 1.046 120.123 119.070 0.012 0.000 2.724 58 H HA 0.549 5.106 4.556 0.000 0.000 0.278 58 H C -1.197 174.101 175.328 -0.049 0.000 1.159 58 H CA -0.083 55.997 56.048 0.053 0.000 1.254 58 H CB 0.015 29.787 29.762 0.016 0.000 1.412 58 H HN 0.578 nan 8.280 nan 0.000 0.488 59 Y N 3.083 123.370 120.300 -0.022 0.000 2.300 59 Y HA 0.363 4.913 4.550 0.000 0.000 0.328 59 Y C 0.036 175.721 175.900 -0.359 0.000 1.270 59 Y CA -0.440 57.541 58.100 -0.198 0.000 1.352 59 Y CB 1.043 39.425 38.460 -0.131 0.000 1.286 59 Y HN 0.278 nan 8.280 nan 0.000 0.536 60 V N 3.180 122.737 119.914 -0.594 0.000 3.048 60 V HA 0.366 4.486 4.120 0.000 0.000 0.303 60 V C -0.850 174.801 176.094 -0.739 0.000 1.214 60 V CA -1.060 60.802 62.300 -0.730 0.000 0.984 60 V CB 2.340 33.479 31.823 -1.140 0.000 1.054 60 V HN 0.528 nan 8.190 nan 0.000 0.430 61 L N 1.631 122.551 121.223 -0.507 0.000 2.299 61 L HA 0.681 5.022 4.340 0.000 0.000 0.268 61 L C 0.096 176.956 176.870 -0.017 0.000 1.012 61 L CA -0.239 54.422 54.840 -0.298 0.000 0.816 61 L CB 2.137 44.045 42.059 -0.251 0.000 1.355 61 L HN 0.915 nan 8.230 nan 0.000 0.457 62 M N 0.230 119.868 119.600 0.062 0.000 1.841 62 M HA 0.290 4.771 4.480 0.000 0.000 0.171 62 M C -1.061 175.324 176.300 0.142 0.000 1.934 62 M CA 0.201 55.589 55.300 0.147 0.000 0.881 62 M CB 0.209 32.936 32.600 0.212 0.000 1.589 62 M HN 0.562 nan 8.290 nan 0.000 0.634 63 N N 0.217 119.011 118.700 0.156 0.000 2.688 63 N HA -0.073 4.667 4.740 0.000 0.000 0.261 63 N C -1.123 174.492 175.510 0.177 0.000 1.116 63 N CA 0.619 53.768 53.050 0.166 0.000 0.689 63 N CB -1.609 36.969 38.487 0.152 0.000 0.882 63 N HN 0.239 nan 8.380 nan 0.000 0.554 64 V N -0.588 119.435 119.914 0.181 0.000 3.503 64 V HA 0.549 4.669 4.120 0.000 0.000 0.294 64 V C 0.981 177.141 176.094 0.111 0.000 1.102 64 V CA -0.510 61.883 62.300 0.156 0.000 0.979 64 V CB 1.833 33.742 31.823 0.143 0.000 1.240 64 V HN 0.426 nan 8.190 nan 0.000 0.444 65 E N -0.104 120.136 120.200 0.066 0.000 3.544 65 E HA 0.553 4.903 4.350 0.000 0.000 0.264 65 E C -0.823 175.799 176.600 0.037 0.000 1.225 65 E CA -0.134 56.237 56.400 -0.049 0.000 1.045 65 E CB 0.836 30.432 29.700 -0.174 0.000 1.338 65 E HN 0.884 nan 8.360 nan 0.000 0.395 66 A N 2.231 125.114 122.820 0.105 0.000 2.346 66 A HA 0.801 5.121 4.320 0.000 0.000 0.313 66 A C -2.661 175.015 177.584 0.153 0.000 1.140 66 A CA -1.599 50.503 52.037 0.109 0.000 0.826 66 A CB 1.119 20.180 19.000 0.101 0.000 1.332 66 A HN 0.256 nan 8.150 nan 0.000 0.457 67 P HA 0.016 nan 4.420 nan 0.000 0.268 67 P C 0.430 177.829 177.300 0.165 0.000 1.204 67 P CA 0.124 63.298 63.100 0.124 0.000 0.768 67 P CB 0.741 32.486 31.700 0.075 0.000 0.842 68 Q N 2.378 122.308 119.800 0.217 0.000 2.207 68 Q HA -0.320 4.020 4.340 0.000 0.000 0.215 68 Q C 1.669 177.702 176.000 0.055 0.000 1.006 68 Q CA 1.778 57.695 55.803 0.190 0.000 0.903 68 Q CB -0.814 28.020 28.738 0.161 0.000 0.947 68 Q HN 0.557 nan 8.270 nan 0.000 0.414 69 E N 1.135 121.362 120.200 0.046 0.000 2.028 69 E HA -0.279 4.071 4.350 0.000 0.000 0.217 69 E C 2.181 178.772 176.600 -0.015 0.000 1.039 69 E CA 2.821 59.227 56.400 0.010 0.000 0.882 69 E CB -0.216 29.493 29.700 0.015 0.000 0.794 69 E HN 0.394 nan 8.360 nan 0.000 0.488 70 V N 0.482 120.394 119.914 -0.004 0.000 2.250 70 V HA -0.309 3.811 4.120 0.000 0.000 0.250 70 V C 2.739 178.792 176.094 -0.068 0.000 1.060 70 V CA 2.363 64.646 62.300 -0.028 0.000 1.030 70 V CB -1.263 30.557 31.823 -0.004 0.000 0.643 70 V HN 0.537 nan 8.190 nan 0.000 0.445 71 I N 1.884 122.423 120.570 -0.052 0.000 2.264 71 I HA -0.268 3.902 4.170 0.000 0.000 0.248 71 I C 2.049 178.051 176.117 -0.192 0.000 1.111 71 I CA 2.537 63.760 61.300 -0.129 0.000 1.382 71 I CB -0.708 37.191 38.000 -0.168 0.000 1.060 71 I HN 0.498 nan 8.210 nan 0.000 0.418 72 D N 0.293 120.601 120.400 -0.154 0.000 2.144 72 D HA -0.198 4.442 4.640 0.000 0.000 0.200 72 D C 2.023 178.247 176.300 -0.125 0.000 0.978 72 D CA 1.341 55.258 54.000 -0.138 0.000 0.833 72 D CB -0.101 40.645 40.800 -0.090 0.000 0.961 72 D HN 0.573 nan 8.370 nan 0.000 0.470 73 E N -0.419 119.713 120.200 -0.113 0.000 2.204 73 E HA -0.152 4.198 4.350 0.000 0.000 0.195 73 E C 1.870 178.361 176.600 -0.182 0.000 0.990 73 E CA 0.379 56.713 56.400 -0.111 0.000 0.821 73 E CB 0.005 29.654 29.700 -0.086 0.000 0.750 73 E HN 0.332 nan 8.360 nan 0.000 0.477 74 L N 1.127 122.192 121.223 -0.262 0.000 2.162 74 L HA -0.021 4.319 4.340 0.000 0.000 0.205 74 L C 1.865 178.427 176.870 -0.512 0.000 1.086 74 L CA 1.588 56.133 54.840 -0.491 0.000 0.778 74 L CB -0.112 41.610 42.059 -0.563 0.000 0.928 74 L HN -0.085 nan 8.230 nan 0.000 0.446 75 E N -0.741 119.302 120.200 -0.263 0.000 2.284 75 E HA -0.251 4.099 4.350 0.000 0.000 0.200 75 E C 1.841 178.382 176.600 -0.097 0.000 1.008 75 E CA 1.702 58.036 56.400 -0.109 0.000 0.829 75 E CB -0.041 29.602 29.700 -0.095 0.000 0.744 75 E HN 0.799 nan 8.360 nan 0.000 0.491 76 T N -2.846 111.625 114.554 -0.140 0.000 2.939 76 T HA -0.075 4.275 4.350 0.000 0.000 0.254 76 T C 2.094 176.752 174.700 -0.070 0.000 1.041 76 T CA 1.148 63.199 62.100 -0.081 0.000 1.142 76 T CB -0.537 68.328 68.868 -0.006 0.000 0.874 76 T HN 0.083 nan 8.240 nan 0.000 0.452 77 T N 1.102 115.557 114.554 -0.165 0.000 2.699 77 T HA -0.094 4.257 4.350 0.000 0.000 0.268 77 T C 1.624 176.263 174.700 -0.101 0.000 1.036 77 T CA 1.277 63.288 62.100 -0.149 0.000 1.147 77 T CB -1.215 67.460 68.868 -0.323 0.000 0.862 77 T HN 0.465 nan 8.240 nan 0.000 0.446 78 F N 1.425 121.288 119.950 -0.145 0.000 2.307 78 F HA -0.046 4.481 4.527 0.000 0.000 0.301 78 F C 2.816 178.553 175.800 -0.106 0.000 1.076 78 F CA 0.184 58.096 58.000 -0.146 0.000 1.383 78 F CB -0.114 38.767 39.000 -0.199 0.000 1.055 78 F HN -0.018 nan 8.300 nan 0.000 0.526 79 R N -0.578 119.931 120.500 0.015 0.000 2.140 79 R HA 0.015 4.355 4.340 0.000 0.000 0.213 79 R C 0.476 176.637 176.300 -0.232 0.000 1.059 79 R CA 0.635 56.637 56.100 -0.163 0.000 1.000 79 R CB -0.686 29.414 30.300 -0.333 0.000 0.910 79 R HN 0.172 nan 8.270 nan 0.000 0.455 80 F N 1.371 121.328 119.950 0.010 0.000 2.987 80 F HA 0.296 4.823 4.527 0.000 0.000 0.302 80 F C 0.266 176.072 175.800 0.011 0.000 1.221 80 F CA -0.847 57.154 58.000 0.002 0.000 1.307 80 F CB -0.151 38.839 39.000 -0.018 0.000 1.108 80 F HN -0.169 nan 8.300 nan 0.000 0.521 81 N N 0.809 119.611 118.700 0.170 0.000 2.751 81 N HA 0.045 4.785 4.740 0.000 0.000 0.238 81 N C 0.492 176.066 175.510 0.107 0.000 1.351 81 N CA -0.074 53.057 53.050 0.135 0.000 0.751 81 N CB 0.451 39.027 38.487 0.148 0.000 1.342 81 N HN 0.063 nan 8.380 nan 0.000 0.540 82 D N 1.332 121.783 120.400 0.084 0.000 2.263 82 D HA -0.256 4.384 4.640 0.000 0.000 0.193 82 D C 1.685 178.019 176.300 0.057 0.000 1.013 82 D CA 1.724 55.758 54.000 0.057 0.000 0.892 82 D CB -0.063 40.755 40.800 0.030 0.000 0.909 82 D HN 0.643 nan 8.370 nan 0.000 0.449 83 A N 0.810 123.667 122.820 0.061 0.000 1.873 83 A HA -0.148 4.172 4.320 0.000 0.000 0.218 83 A C 1.526 179.186 177.584 0.127 0.000 1.193 83 A CA 1.255 53.338 52.037 0.077 0.000 0.629 83 A CB -0.653 18.393 19.000 0.077 0.000 0.826 83 A HN 0.224 nan 8.150 nan 0.000 0.447 84 V N 0.770 120.768 119.914 0.141 0.000 2.530 84 V HA 0.372 4.492 4.120 0.000 0.000 0.282 84 V C 0.549 176.687 176.094 0.073 0.000 1.048 84 V CA -0.347 62.035 62.300 0.138 0.000 0.997 84 V CB 0.449 32.394 31.823 0.204 0.000 0.987 84 V HN 0.416 nan 8.190 nan 0.000 0.477 85 I N 5.316 125.900 120.570 0.023 0.000 6.627 85 I HA 0.412 4.582 4.170 0.000 0.000 0.228 85 I C 0.989 177.076 176.117 -0.050 0.000 0.808 85 I CA -0.844 60.453 61.300 -0.005 0.000 1.920 85 I CB -0.170 37.819 38.000 -0.019 0.000 1.349 85 I HN 0.426 nan 8.210 nan 0.000 0.471 86 R N 1.831 122.284 120.500 -0.079 0.000 2.570 86 R HA 0.141 4.481 4.340 0.000 0.000 0.277 86 R C -0.537 175.677 176.300 -0.144 0.000 1.039 86 R CA 0.462 56.510 56.100 -0.087 0.000 1.065 86 R CB 0.529 30.786 30.300 -0.072 0.000 0.964 86 R HN 0.537 nan 8.270 nan 0.000 0.428 87 S N 3.049 118.671 115.700 -0.130 0.000 2.569 87 S HA 0.705 5.175 4.470 0.000 0.000 0.280 87 S C -1.059 173.472 174.600 -0.115 0.000 1.111 87 S CA -0.831 57.253 58.200 -0.194 0.000 0.887 87 S CB 1.478 64.498 63.200 -0.300 0.000 1.095 87 S HN 0.629 nan 8.310 nan 0.000 0.476 88 M N 3.371 122.905 119.600 -0.110 0.000 2.578 88 M HA 0.712 5.192 4.480 0.000 0.000 0.276 88 M C -2.244 174.044 176.300 -0.019 0.000 1.245 88 M CA -0.619 54.656 55.300 -0.042 0.000 0.871 88 M CB 2.052 34.644 32.600 -0.013 0.000 1.722 88 M HN 0.624 nan 8.290 nan 0.000 0.473 89 V N 5.691 125.613 119.914 0.013 0.000 2.614 89 V HA 0.403 4.523 4.120 0.000 0.000 0.281 89 V C -0.841 175.306 176.094 0.089 0.000 1.031 89 V CA -0.543 61.785 62.300 0.047 0.000 0.899 89 V CB 1.749 33.572 31.823 -0.001 0.000 1.037 89 V HN 0.988 nan 8.190 nan 0.000 0.456 90 M N 4.784 124.457 119.600 0.122 0.000 1.801 90 M HA 0.513 4.994 4.480 0.000 0.000 0.198 90 M C 0.589 177.023 176.300 0.223 0.000 1.248 90 M CA -0.270 55.111 55.300 0.134 0.000 0.893 90 M CB 0.467 33.130 32.600 0.104 0.000 1.199 90 M HN 0.835 nan 8.290 nan 0.000 0.482 91 R N -1.209 119.386 120.500 0.158 0.000 2.944 91 R HA 0.524 4.864 4.340 0.000 0.000 0.233 91 R C 0.686 176.997 176.300 0.019 0.000 1.346 91 R CA -0.690 55.487 56.100 0.128 0.000 1.082 91 R CB -0.126 30.216 30.300 0.070 0.000 1.434 91 R HN 0.516 nan 8.270 nan 0.000 0.510 92 T N 0.763 115.250 114.554 -0.113 0.000 2.334 92 T HA -0.172 4.178 4.350 0.000 0.000 0.224 92 T C 0.104 174.726 174.700 -0.130 0.000 1.464 92 T CA 1.888 63.886 62.100 -0.169 0.000 1.331 92 T CB -0.541 68.091 68.868 -0.393 0.000 0.874 92 T HN 0.735 nan 8.240 nan 0.000 0.385 93 K N -0.038 120.236 120.400 -0.209 0.000 3.339 93 K HA -0.167 4.153 4.320 0.000 0.000 0.299 93 K C -0.437 176.098 176.600 -0.108 0.000 1.270 93 K CA 0.670 56.853 56.287 -0.173 0.000 0.875 93 K CB -2.068 30.393 32.500 -0.065 0.000 1.298 93 K HN 0.828 nan 8.250 nan 0.000 0.485 94 H N -1.820 117.094 119.070 -0.260 0.000 4.130 94 H HA -0.055 4.501 4.556 0.000 0.000 0.316 94 H C 0.239 175.561 175.328 -0.011 0.000 0.790 94 H CA -0.191 55.732 56.048 -0.207 0.000 0.911 94 H CB -0.356 29.341 29.762 -0.109 0.000 1.284 94 H HN 0.511 nan 8.280 nan 0.000 0.334 95 A N 3.787 126.811 122.820 0.340 0.000 2.602 95 A HA 0.152 4.472 4.320 0.000 0.000 0.257 95 A C 0.633 178.253 177.584 0.061 0.000 0.973 95 A CA 0.822 52.953 52.037 0.158 0.000 0.862 95 A CB 0.026 18.794 19.000 -0.387 0.000 0.855 95 A HN 0.387 nan 8.150 nan 0.000 0.492 96 V N 3.400 123.368 119.914 0.089 0.000 2.834 96 V HA 0.759 4.879 4.120 0.000 0.000 0.313 96 V C 0.557 176.709 176.094 0.097 0.000 1.060 96 V CA -0.172 62.179 62.300 0.085 0.000 0.989 96 V CB 1.911 33.792 31.823 0.095 0.000 1.041 96 V HN 1.030 nan 8.190 nan 0.000 0.459 97 T N 2.404 117.011 114.554 0.088 0.000 2.894 97 T HA 0.526 4.876 4.350 0.000 0.000 0.309 97 T C -0.557 174.193 174.700 0.083 0.000 1.208 97 T CA -0.378 61.780 62.100 0.097 0.000 1.016 97 T CB 1.903 70.827 68.868 0.093 0.000 1.192 97 T HN 1.130 nan 8.240 nan 0.000 0.491 98 E N 1.278 121.530 120.200 0.087 0.000 8.642 98 E HA -0.122 4.228 4.350 0.000 0.000 0.164 98 E C 0.219 176.864 176.600 0.074 0.000 1.456 98 E CA 1.287 57.732 56.400 0.075 0.000 2.535 98 E CB -1.230 28.503 29.700 0.054 0.000 1.326 98 E HN 2.362 nan 8.360 nan 0.000 0.431 99 A N -0.237 122.616 122.820 0.055 0.000 5.818 99 A HA 0.010 4.330 4.320 0.000 0.000 0.265 99 A C 0.828 178.444 177.584 0.053 0.000 2.155 99 A CA 2.968 55.029 52.037 0.039 0.000 0.711 99 A CB -2.302 16.721 19.000 0.039 0.000 1.085 99 A HN 2.611 nan 8.150 nan 0.000 0.357 100 S N 0.000 115.726 115.700 0.043 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.233 58.200 0.056 0.000 1.107 100 S CB 0.000 63.334 63.200 0.223 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517