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 1fgb_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.105 62.100 0.008 0.000 1.349 1 T CB 0.000 68.876 68.868 0.013 0.000 0.612 2 P HA 0.276 nan 4.420 nan 0.000 0.267 2 P C -0.120 177.185 177.300 0.008 0.000 1.201 2 P CA 0.101 63.207 63.100 0.010 0.000 0.775 2 P CB 0.570 32.283 31.700 0.021 0.000 0.854 3 Q N 0.720 120.522 119.800 0.004 0.000 2.214 3 Q HA 0.087 4.427 4.340 0.001 0.000 0.229 3 Q C -0.457 175.543 176.000 -0.000 0.000 0.835 3 Q CA 0.072 55.876 55.803 0.002 0.000 0.953 3 Q CB 0.181 28.918 28.738 -0.001 0.000 1.131 3 Q HN 0.715 nan 8.270 nan 0.000 0.501 4 N N -2.782 115.918 118.700 -0.000 0.000 3.355 4 N HA 0.042 4.782 4.740 0.001 0.000 0.238 4 N C -0.204 175.303 175.510 -0.006 0.000 1.466 4 N CA -0.541 52.506 53.050 -0.005 0.000 0.882 4 N CB -0.271 38.212 38.487 -0.008 0.000 1.406 4 N HN -0.034 nan 8.380 nan 0.000 0.500 5 I N -0.147 120.414 120.570 -0.014 0.000 2.163 5 I HA -0.275 3.895 4.170 0.001 0.000 0.243 5 I C 1.310 177.416 176.117 -0.018 0.000 1.085 5 I CA 1.967 63.254 61.300 -0.022 0.000 1.347 5 I CB -0.206 37.771 38.000 -0.038 0.000 1.044 5 I HN 0.730 nan 8.210 nan 0.000 0.408 6 T N 0.294 114.837 114.554 -0.018 0.000 2.720 6 T HA -0.218 4.132 4.350 0.001 0.000 0.268 6 T C 1.450 176.146 174.700 -0.006 0.000 1.037 6 T CA 1.840 63.930 62.100 -0.017 0.000 1.144 6 T CB -0.422 68.434 68.868 -0.019 0.000 0.864 6 T HN 0.410 nan 8.240 nan 0.000 0.444 7 D N 0.652 121.050 120.400 -0.003 0.000 2.097 7 D HA -0.009 4.631 4.640 0.001 0.000 0.195 7 D C 1.990 178.294 176.300 0.006 0.000 0.989 7 D CA 0.570 54.569 54.000 -0.002 0.000 0.827 7 D CB -0.387 40.412 40.800 -0.002 0.000 0.966 7 D HN 0.256 nan 8.370 nan 0.000 0.456 8 L N -0.358 120.882 121.223 0.027 0.000 2.044 8 L HA -0.129 4.211 4.340 0.001 0.000 0.205 8 L C 2.341 179.299 176.870 0.147 0.000 1.075 8 L CA 1.189 56.075 54.840 0.076 0.000 0.747 8 L CB -0.278 41.827 42.059 0.076 0.000 0.903 8 L HN 0.117 nan 8.230 nan 0.000 0.435 9 c N 0.176 118.830 118.600 0.091 0.000 2.411 9 c HA -0.123 4.447 4.570 0.001 0.000 0.279 9 c C 3.025 177.193 174.090 0.130 0.000 1.288 9 c CA 0.761 57.159 56.329 0.114 0.000 1.764 9 c CB -1.120 41.393 42.510 0.006 0.000 1.974 9 c HN 0.696 nan 8.230 nan 0.000 0.498 10 A N 0.110 122.959 122.820 0.048 0.000 2.125 10 A HA -0.170 4.150 4.320 0.001 0.000 0.219 10 A C 1.866 179.423 177.584 -0.043 0.000 1.156 10 A CA 1.686 53.728 52.037 0.009 0.000 0.671 10 A CB -0.506 18.490 19.000 -0.006 0.000 0.794 10 A HN 0.842 nan 8.150 nan 0.000 0.459 11 E N -1.986 118.127 120.200 -0.145 0.000 2.442 11 E HA 0.069 4.420 4.350 0.001 0.000 0.195 11 E C -0.707 175.526 176.600 -0.610 0.000 1.030 11 E CA 0.081 56.246 56.400 -0.391 0.000 0.869 11 E CB 0.050 29.433 29.700 -0.528 0.000 0.857 11 E HN 0.751 nan 8.360 nan 0.000 0.505 12 Y N -0.186 120.171 120.300 0.095 0.000 2.509 12 Y HA 0.216 4.766 4.550 -0.000 0.000 0.341 12 Y C 1.028 177.031 175.900 0.171 0.000 1.038 12 Y CA -1.079 57.117 58.100 0.160 0.000 1.089 12 Y CB 0.988 39.542 38.460 0.158 0.000 1.241 12 Y HN 0.006 nan 8.280 nan 0.000 0.468 13 H N -1.614 117.577 119.070 0.203 0.000 2.648 13 H HA 0.183 4.739 4.556 0.000 0.000 0.265 13 H C -0.295 175.114 175.328 0.134 0.000 0.961 13 H CA 0.334 56.459 56.048 0.127 0.000 1.185 13 H CB 0.083 29.892 29.762 0.078 0.000 1.449 13 H HN 0.640 nan 8.280 nan 0.000 0.523 14 N N 0.253 118.675 118.700 -0.464 0.000 2.714 14 N HA 0.118 4.858 4.740 0.001 0.000 0.298 14 N C -0.822 174.715 175.510 0.044 0.000 1.298 14 N CA -0.315 52.574 53.050 -0.269 0.000 1.007 14 N CB 0.947 39.303 38.487 -0.217 0.000 1.318 14 N HN 0.064 nan 8.380 nan 0.000 0.516 15 T N 0.139 114.712 114.554 0.031 0.000 2.933 15 T HA 0.236 4.586 4.350 0.001 0.000 0.305 15 T C -2.044 172.653 174.700 -0.005 0.000 1.092 15 T CA -0.578 61.524 62.100 0.003 0.000 1.008 15 T CB 2.020 70.902 68.868 0.024 0.000 1.102 15 T HN 0.351 nan 8.240 nan 0.000 0.469 16 Q N 3.660 123.445 119.800 -0.025 0.000 2.416 16 Q HA 0.481 4.822 4.340 0.001 0.000 0.281 16 Q C -1.484 174.465 176.000 -0.084 0.000 1.067 16 Q CA -0.806 54.979 55.803 -0.030 0.000 0.809 16 Q CB 1.802 30.552 28.738 0.021 0.000 1.418 16 Q HN 0.517 nan 8.270 nan 0.000 0.411 17 I N 2.794 123.273 120.570 -0.153 0.000 2.499 17 I HA 0.347 4.517 4.170 0.001 0.000 0.296 17 I C -0.187 175.672 176.117 -0.429 0.000 0.992 17 I CA -0.234 60.950 61.300 -0.193 0.000 1.297 17 I CB 1.050 38.976 38.000 -0.123 0.000 1.410 17 I HN 0.600 nan 8.210 nan 0.000 0.507 18 H N 2.928 121.949 119.070 -0.081 0.000 2.589 18 H HA 0.292 4.848 4.556 0.000 0.000 0.351 18 H C -0.286 174.957 175.328 -0.141 0.000 1.074 18 H CA -0.466 55.525 56.048 -0.096 0.000 1.203 18 H CB 2.326 32.010 29.762 -0.129 0.000 1.558 18 H HN 0.508 nan 8.280 nan 0.000 0.522 19 T N 2.016 116.550 114.554 -0.033 0.000 2.779 19 T HA 0.318 4.668 4.350 0.001 0.000 0.280 19 T C 0.456 175.112 174.700 -0.073 0.000 0.987 19 T CA -0.699 61.365 62.100 -0.060 0.000 0.966 19 T CB 0.705 69.543 68.868 -0.050 0.000 0.933 19 T HN 0.279 nan 8.240 nan 0.000 0.442 20 L N 2.449 123.596 121.223 -0.127 0.000 2.515 20 L HA 0.392 4.732 4.340 0.001 0.000 0.202 20 L C 1.024 177.858 176.870 -0.060 0.000 1.056 20 L CA 0.508 55.245 54.840 -0.171 0.000 0.847 20 L CB -1.366 40.412 42.059 -0.469 0.000 1.131 20 L HN 0.800 nan 8.230 nan 0.000 0.484 21 N N 2.025 120.705 118.700 -0.033 0.000 2.725 21 N HA -0.212 4.529 4.740 0.001 0.000 0.251 21 N C -0.381 175.163 175.510 0.057 0.000 1.031 21 N CA 1.142 54.200 53.050 0.013 0.000 0.720 21 N CB -0.743 37.748 38.487 0.006 0.000 0.930 21 N HN 0.525 nan 8.380 nan 0.000 0.543 22 D N -0.529 119.936 120.400 0.107 0.000 2.599 22 D HA 0.296 4.936 4.640 0.001 0.000 0.252 22 D C -0.911 175.583 176.300 0.324 0.000 1.232 22 D CA -0.765 53.359 54.000 0.206 0.000 0.819 22 D CB 0.985 41.927 40.800 0.237 0.000 1.401 22 D HN 0.043 nan 8.370 nan 0.000 0.429 23 K N 2.557 123.111 120.400 0.256 0.000 2.118 23 K HA 0.365 4.685 4.320 0.001 0.000 0.267 23 K C -0.143 176.558 176.600 0.168 0.000 0.991 23 K CA -0.415 55.987 56.287 0.192 0.000 0.916 23 K CB 0.578 33.121 32.500 0.072 0.000 1.041 23 K HN 0.603 nan 8.250 nan 0.000 0.455 24 I N 3.714 124.288 120.570 0.006 0.000 2.845 24 I HA -0.162 4.008 4.170 0.001 0.000 0.296 24 I C 1.173 177.292 176.117 0.003 0.000 1.216 24 I CA 0.185 61.289 61.300 -0.326 0.000 1.438 24 I CB -0.016 37.938 38.000 -0.078 0.000 1.342 24 I HN 0.674 nan 8.210 nan 0.000 0.577 25 F N 5.442 125.274 119.950 -0.196 0.000 2.317 25 F HA 0.027 4.554 4.527 0.000 0.000 0.293 25 F C 1.215 177.059 175.800 0.074 0.000 1.085 25 F CA 0.571 58.567 58.000 -0.007 0.000 1.390 25 F CB 0.343 39.333 39.000 -0.017 0.000 1.077 25 F HN 0.530 nan 8.300 nan 0.000 0.517 26 S N -1.062 114.726 115.700 0.146 0.000 2.541 26 S HA 0.410 4.881 4.470 0.001 0.000 0.271 26 S C -1.701 172.750 174.600 -0.248 0.000 1.133 26 S CA -0.571 57.576 58.200 -0.088 0.000 0.876 26 S CB 1.387 64.627 63.200 0.066 0.000 1.105 26 S HN 0.237 nan 8.310 nan 0.000 0.470 27 Y N 1.585 121.471 120.300 -0.689 0.000 2.361 27 Y HA 0.665 5.215 4.550 0.000 0.000 0.337 27 Y C -0.953 174.751 175.900 -0.326 0.000 0.965 27 Y CA -0.188 57.596 58.100 -0.526 0.000 1.091 27 Y CB 2.188 40.225 38.460 -0.705 0.000 1.182 27 Y HN 0.842 nan 8.280 nan 0.000 0.450 28 T N 6.574 120.696 114.554 -0.720 0.000 2.840 28 T HA 0.288 4.639 4.350 0.001 0.000 0.287 28 T C -1.357 172.976 174.700 -0.613 0.000 0.991 28 T CA -0.735 61.079 62.100 -0.477 0.000 0.964 28 T CB 1.174 69.886 68.868 -0.260 0.000 0.954 28 T HN 0.687 nan 8.240 nan 0.000 0.438 29 E N 1.934 121.922 120.200 -0.352 0.000 2.222 29 E HA 0.593 4.944 4.350 0.001 0.000 0.267 29 E C -1.144 175.409 176.600 -0.077 0.000 0.884 29 E CA -0.562 55.730 56.400 -0.180 0.000 0.764 29 E CB 1.440 31.166 29.700 0.042 0.000 1.169 29 E HN 0.553 nan 8.360 nan 0.000 0.413 30 S N 3.461 119.128 115.700 -0.054 0.000 2.526 30 S HA 0.395 4.865 4.470 0.001 0.000 0.293 30 S C -0.320 174.275 174.600 -0.009 0.000 1.092 30 S CA -0.738 57.445 58.200 -0.029 0.000 0.980 30 S CB 0.869 64.047 63.200 -0.035 0.000 1.048 30 S HN 0.479 nan 8.310 nan 0.000 0.483 31 L N 2.203 123.425 121.223 -0.002 0.000 2.959 31 L HA 0.677 5.018 4.340 0.001 0.000 0.259 31 L C 0.708 177.579 176.870 0.002 0.000 1.185 31 L CA -0.566 54.276 54.840 0.005 0.000 0.998 31 L CB -0.814 41.251 42.059 0.009 0.000 1.337 31 L HN 0.599 nan 8.230 nan 0.000 0.555 32 A N 0.813 123.632 122.820 -0.002 0.000 2.440 32 A HA 0.594 4.914 4.320 0.001 0.000 0.251 32 A C 1.056 178.640 177.584 0.000 0.000 1.089 32 A CA 0.251 52.287 52.037 -0.002 0.000 0.779 32 A CB -0.302 18.695 19.000 -0.005 0.000 1.022 32 A HN 0.451 nan 8.150 nan 0.000 0.492 33 G N 1.287 110.087 108.800 0.001 0.000 2.224 33 G HA2 0.346 4.306 3.960 0.001 0.000 0.239 33 G HA3 0.346 4.306 3.960 0.001 0.000 0.239 33 G C 0.651 175.552 174.900 0.002 0.000 1.240 33 G CA 0.446 45.548 45.100 0.002 0.000 0.896 33 G HN 1.998 nan 8.290 nan 0.000 0.496 34 K N 0.387 120.789 120.400 0.004 0.000 3.407 34 K HA -0.203 4.118 4.320 0.001 0.000 0.312 34 K C 0.713 177.316 176.600 0.005 0.000 1.302 34 K CA 1.696 57.986 56.287 0.004 0.000 0.931 34 K CB -1.121 31.379 32.500 0.001 0.000 1.257 34 K HN 0.469 nan 8.250 nan 0.000 0.454 35 R N 0.640 121.142 120.500 0.004 0.000 2.548 35 R HA 0.091 4.431 4.340 0.001 0.000 0.449 35 R C -1.127 175.174 176.300 0.001 0.000 0.928 35 R CA -0.228 55.873 56.100 0.002 0.000 1.107 35 R CB 0.693 30.990 30.300 -0.004 0.000 1.557 35 R HN 0.304 nan 8.270 nan 0.000 0.584 36 E N 2.732 122.936 120.200 0.007 0.000 1.944 36 E HA 0.170 4.520 4.350 0.001 0.000 0.272 36 E C 0.756 177.363 176.600 0.011 0.000 1.195 36 E CA 0.313 56.718 56.400 0.009 0.000 0.926 36 E CB 0.371 30.079 29.700 0.014 0.000 1.051 36 E HN 0.225 nan 8.360 nan 0.000 0.404 37 M N -0.241 119.359 119.600 -0.001 0.000 3.472 37 M HA 0.801 5.282 4.480 0.001 0.000 0.293 37 M C -1.716 174.556 176.300 -0.046 0.000 1.316 37 M CA -1.081 54.217 55.300 -0.004 0.000 0.857 37 M CB 1.214 33.818 32.600 0.005 0.000 1.708 37 M HN 0.234 nan 8.290 nan 0.000 0.505 38 A N 0.987 123.772 122.820 -0.059 0.000 2.498 38 A HA 0.918 5.238 4.320 0.001 0.000 0.298 38 A C -1.540 175.951 177.584 -0.154 0.000 1.075 38 A CA -0.743 51.183 52.037 -0.185 0.000 0.714 38 A CB 1.742 20.616 19.000 -0.210 0.000 1.299 38 A HN 0.778 nan 8.150 nan 0.000 0.407 39 I N 1.734 122.142 120.570 -0.271 0.000 2.533 39 I HA 0.547 4.717 4.170 0.001 0.000 0.290 39 I C -0.727 175.269 176.117 -0.202 0.000 1.056 39 I CA -0.570 60.636 61.300 -0.156 0.000 1.057 39 I CB 2.067 40.000 38.000 -0.111 0.000 1.240 39 I HN 0.716 nan 8.210 nan 0.000 0.423 40 I N 1.601 122.152 120.570 -0.031 0.000 2.608 40 I HA 0.764 4.934 4.170 0.001 0.000 0.295 40 I C -0.826 175.335 176.117 0.073 0.000 1.049 40 I CA -0.127 61.176 61.300 0.006 0.000 1.063 40 I CB 2.443 40.486 38.000 0.071 0.000 1.248 40 I HN 0.364 nan 8.210 nan 0.000 0.424 41 T N 5.325 119.857 114.554 -0.036 0.000 2.886 41 T HA 0.646 4.997 4.350 0.001 0.000 0.292 41 T C -1.001 173.580 174.700 -0.198 0.000 1.012 41 T CA -0.212 61.881 62.100 -0.010 0.000 0.982 41 T CB 1.019 69.919 68.868 0.054 0.000 1.018 41 T HN 0.381 nan 8.240 nan 0.000 0.451 42 F N 2.031 122.058 119.950 0.128 0.000 2.507 42 F HA 0.399 4.926 4.527 0.000 0.000 0.327 42 F C 1.730 177.495 175.800 -0.059 0.000 1.068 42 F CA -1.231 56.848 58.000 0.131 0.000 0.965 42 F CB 1.471 40.556 39.000 0.141 0.000 1.192 42 F HN 0.514 nan 8.300 nan 0.000 0.476 43 K N -0.164 120.301 120.400 0.109 0.000 2.442 43 K HA -0.162 4.159 4.320 0.001 0.000 0.198 43 K C 0.653 177.205 176.600 -0.080 0.000 1.044 43 K CA 1.496 57.693 56.287 -0.150 0.000 0.948 43 K CB -0.500 32.011 32.500 0.017 0.000 0.762 43 K HN 0.629 nan 8.250 nan 0.000 0.472 44 N N 0.833 119.556 118.700 0.039 0.000 2.461 44 N HA -0.002 4.739 4.740 0.001 0.000 0.188 44 N C 1.097 176.580 175.510 -0.044 0.000 1.134 44 N CA 0.829 53.883 53.050 0.007 0.000 0.878 44 N CB 0.232 38.742 38.487 0.038 0.000 0.972 44 N HN 0.407 nan 8.380 nan 0.000 0.456 45 G N -1.396 107.360 108.800 -0.074 0.000 2.141 45 G HA2 -0.194 3.766 3.960 0.001 0.000 0.242 45 G HA3 -0.194 3.766 3.960 0.001 0.000 0.242 45 G C 0.182 175.011 174.900 -0.118 0.000 0.982 45 G CA 0.083 45.107 45.100 -0.126 0.000 0.662 45 G HN 0.820 nan 8.290 nan 0.000 0.527 46 A N 0.302 123.097 122.820 -0.043 0.000 2.492 46 A HA 0.626 4.947 4.320 0.001 0.000 0.254 46 A C 0.646 178.071 177.584 -0.265 0.000 1.091 46 A CA 1.350 53.269 52.037 -0.196 0.000 0.768 46 A CB 0.354 19.334 19.000 -0.032 0.000 1.028 46 A HN 0.746 nan 8.150 nan 0.000 0.498 47 T N 2.656 116.800 114.554 -0.684 0.000 2.829 47 T HA 0.680 5.030 4.350 0.001 0.000 0.280 47 T C -0.933 173.249 174.700 -0.863 0.000 0.999 47 T CA 0.089 61.887 62.100 -0.503 0.000 0.983 47 T CB 0.489 69.192 68.868 -0.275 0.000 0.968 47 T HN 0.390 nan 8.240 nan 0.000 0.446 48 F N 1.510 121.485 119.950 0.042 0.000 2.588 48 F HA 0.551 5.080 4.527 0.002 0.000 0.314 48 F C 0.049 175.877 175.800 0.046 0.000 1.069 48 F CA -1.160 56.874 58.000 0.057 0.000 0.931 48 F CB 2.020 41.073 39.000 0.089 0.000 1.260 48 F HN 0.451 nan 8.300 nan 0.000 0.465 49 Q N 0.661 120.620 119.800 0.265 0.000 2.377 49 Q HA 0.804 5.145 4.340 0.001 0.000 0.271 49 Q C -2.068 174.036 176.000 0.174 0.000 1.077 49 Q CA -0.994 54.904 55.803 0.160 0.000 0.820 49 Q CB 2.515 31.325 28.738 0.120 0.000 1.347 49 Q HN 0.495 nan 8.270 nan 0.000 0.444 50 V N 2.914 122.900 119.914 0.120 0.000 2.347 50 V HA 0.192 4.312 4.120 0.001 0.000 0.280 50 V C -0.280 175.876 176.094 0.104 0.000 1.021 50 V CA -0.555 61.816 62.300 0.118 0.000 0.847 50 V CB 1.102 32.978 31.823 0.087 0.000 0.990 50 V HN 0.853 nan 8.190 nan 0.000 0.444 51 E N 2.804 123.088 120.200 0.140 0.000 2.436 51 E HA 0.161 4.511 4.350 0.001 0.000 0.262 51 E C -0.370 176.289 176.600 0.099 0.000 1.063 51 E CA -0.280 56.204 56.400 0.141 0.000 0.944 51 E CB 0.742 30.587 29.700 0.243 0.000 0.950 51 E HN 0.459 nan 8.360 nan 0.000 0.444 52 V N 3.850 123.826 119.914 0.104 0.000 2.555 52 V HA 0.076 4.196 4.120 0.001 0.000 0.286 52 V C -2.034 174.150 176.094 0.151 0.000 1.044 52 V CA -1.479 60.870 62.300 0.082 0.000 1.026 52 V CB 0.664 32.521 31.823 0.057 0.000 0.981 52 V HN 0.601 nan 8.190 nan 0.000 0.480 53 P HA 0.141 nan 4.420 nan 0.000 0.262 53 P C 0.367 177.809 177.300 0.237 0.000 1.455 53 P CA 0.550 63.776 63.100 0.211 0.000 1.217 53 P CB 0.020 31.762 31.700 0.071 0.000 1.625 54 G N 1.036 110.003 108.800 0.278 0.000 2.642 54 G HA2 0.301 4.261 3.960 0.001 0.000 0.291 54 G HA3 0.301 4.261 3.960 0.001 0.000 0.291 54 G C 1.047 175.879 174.900 -0.114 0.000 1.345 54 G CA -0.430 44.662 45.100 -0.013 0.000 1.043 54 G HN 0.272 nan 8.290 nan 0.000 0.528 55 S N -0.584 115.033 115.700 -0.138 0.000 2.474 55 S HA -0.146 4.324 4.470 0.001 0.000 0.235 55 S C 1.674 176.156 174.600 -0.197 0.000 0.997 55 S CA 1.429 59.555 58.200 -0.123 0.000 0.949 55 S CB -0.075 63.071 63.200 -0.090 0.000 0.766 55 S HN 0.660 nan 8.310 nan 0.000 0.517 56 Q N 1.249 120.821 119.800 -0.380 0.000 2.282 56 Q HA 0.113 4.453 4.340 0.001 0.000 0.205 56 Q C -0.645 175.046 176.000 -0.514 0.000 0.915 56 Q CA 0.209 55.747 55.803 -0.441 0.000 0.949 56 Q CB -0.496 27.945 28.738 -0.495 0.000 1.035 56 Q HN 0.603 nan 8.270 nan 0.000 0.484 57 H N 0.444 119.452 119.070 -0.103 0.000 2.621 57 H HA 0.529 5.086 4.556 0.001 0.000 0.360 57 H C -0.079 175.224 175.328 -0.041 0.000 1.163 57 H CA -1.107 54.892 56.048 -0.081 0.000 1.194 57 H CB 1.493 31.219 29.762 -0.060 0.000 1.649 57 H HN 0.077 nan 8.280 nan 0.000 0.532 58 I N 0.951 121.595 120.570 0.122 0.000 2.488 58 I HA 0.064 4.235 4.170 0.001 0.000 0.299 58 I C 1.175 177.331 176.117 0.066 0.000 0.984 58 I CA -0.608 60.735 61.300 0.071 0.000 1.250 58 I CB 1.128 39.166 38.000 0.064 0.000 1.389 58 I HN 0.457 nan 8.210 nan 0.000 0.488 59 D N 2.322 122.750 120.400 0.047 0.000 2.190 59 D HA -0.165 4.476 4.640 0.001 0.000 0.200 59 D C 2.132 178.451 176.300 0.032 0.000 0.992 59 D CA 1.906 55.928 54.000 0.037 0.000 0.854 59 D CB 0.200 41.017 40.800 0.028 0.000 0.936 59 D HN 0.730 nan 8.370 nan 0.000 0.462 60 S N 0.164 115.885 115.700 0.036 0.000 2.359 60 S HA -0.229 4.241 4.470 0.001 0.000 0.224 60 S C 1.992 176.610 174.600 0.030 0.000 1.035 60 S CA 0.948 59.168 58.200 0.034 0.000 1.018 60 S CB -0.535 62.691 63.200 0.043 0.000 0.876 60 S HN 0.299 nan 8.310 nan 0.000 0.448 61 Q N 1.269 121.089 119.800 0.034 0.000 2.096 61 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 61 Q C 2.322 178.303 176.000 -0.033 0.000 0.982 61 Q CA 1.541 57.352 55.803 0.013 0.000 0.850 61 Q CB -0.205 28.547 28.738 0.023 0.000 0.901 61 Q HN 0.613 nan 8.270 nan 0.000 0.422 62 K N 0.671 121.059 120.400 -0.020 0.000 2.044 62 K HA -0.220 4.101 4.320 0.001 0.000 0.210 62 K C 2.126 178.717 176.600 -0.015 0.000 1.049 62 K CA 1.438 57.709 56.287 -0.028 0.000 0.927 62 K CB -0.204 32.301 32.500 0.009 0.000 0.713 62 K HN 0.081 nan 8.250 nan 0.000 0.443 63 K N 1.384 121.784 120.400 0.001 0.000 2.032 63 K HA -0.156 4.165 4.320 0.001 0.000 0.209 63 K C 2.125 178.728 176.600 0.006 0.000 1.048 63 K CA 1.716 58.007 56.287 0.007 0.000 0.927 63 K CB -0.248 32.260 32.500 0.013 0.000 0.712 63 K HN 0.118 nan 8.250 nan 0.000 0.441 64 A N 1.494 124.318 122.820 0.006 0.000 1.978 64 A HA -0.109 4.211 4.320 0.001 0.000 0.220 64 A C 2.215 179.801 177.584 0.004 0.000 1.170 64 A CA 1.440 53.483 52.037 0.010 0.000 0.636 64 A CB -0.509 18.502 19.000 0.019 0.000 0.810 64 A HN 0.412 nan 8.150 nan 0.000 0.448 65 I N -0.314 120.245 120.570 -0.019 0.000 2.226 65 I HA -0.211 3.959 4.170 0.001 0.000 0.245 65 I C 2.360 178.481 176.117 0.006 0.000 1.100 65 I CA 1.171 62.454 61.300 -0.028 0.000 1.374 65 I CB -0.276 37.678 38.000 -0.077 0.000 1.057 65 I HN 0.266 nan 8.210 nan 0.000 0.413 66 E N 0.589 120.793 120.200 0.007 0.000 2.077 66 E HA -0.263 4.087 4.350 0.001 0.000 0.193 66 E C 2.132 178.748 176.600 0.027 0.000 0.989 66 E CA 1.131 57.543 56.400 0.020 0.000 0.800 66 E CB -0.474 29.235 29.700 0.016 0.000 0.746 66 E HN 0.475 nan 8.360 nan 0.000 0.452 67 R N 0.267 120.779 120.500 0.021 0.000 2.081 67 R HA -0.114 4.226 4.340 0.001 0.000 0.235 67 R C 2.305 178.622 176.300 0.029 0.000 1.131 67 R CA 1.625 57.737 56.100 0.022 0.000 0.960 67 R CB -0.226 30.083 30.300 0.016 0.000 0.856 67 R HN 0.065 nan 8.270 nan 0.000 0.436 68 M N 1.150 120.770 119.600 0.033 0.000 2.213 68 M HA -0.096 4.384 4.480 0.001 0.000 0.263 68 M C 1.523 177.868 176.300 0.074 0.000 1.062 68 M CA 1.786 57.113 55.300 0.045 0.000 1.105 68 M CB 0.094 32.718 32.600 0.040 0.000 1.385 68 M HN 0.058 nan 8.290 nan 0.000 0.417 69 K N -0.378 120.070 120.400 0.081 0.000 2.155 69 K HA -0.102 4.219 4.320 0.001 0.000 0.203 69 K C 1.483 178.148 176.600 0.108 0.000 1.052 69 K CA 1.288 57.654 56.287 0.132 0.000 0.948 69 K CB -0.233 32.341 32.500 0.123 0.000 0.728 69 K HN 0.362 nan 8.250 nan 0.000 0.448 70 D N 0.377 120.811 120.400 0.057 0.000 2.117 70 D HA -0.109 4.531 4.640 0.001 0.000 0.198 70 D C 1.856 178.163 176.300 0.010 0.000 0.982 70 D CA 1.331 55.344 54.000 0.021 0.000 0.828 70 D CB -0.430 40.379 40.800 0.014 0.000 0.967 70 D HN 0.099 nan 8.370 nan 0.000 0.464 71 T N 1.617 116.187 114.554 0.028 0.000 2.708 71 T HA -0.064 4.286 4.350 0.001 0.000 0.266 71 T C 2.262 176.985 174.700 0.038 0.000 1.037 71 T CA 0.623 62.739 62.100 0.027 0.000 1.146 71 T CB -0.332 68.554 68.868 0.031 0.000 0.865 71 T HN 0.113 nan 8.240 nan 0.000 0.435 72 L N 0.630 121.903 121.223 0.084 0.000 2.012 72 L HA -0.114 4.226 4.340 0.001 0.000 0.210 72 L C 2.953 179.838 176.870 0.025 0.000 1.073 72 L CA 1.465 56.394 54.840 0.148 0.000 0.748 72 L CB -0.677 41.554 42.059 0.286 0.000 0.891 72 L HN 0.172 nan 8.230 nan 0.000 0.431 73 R N 0.605 121.009 120.500 -0.161 0.000 2.080 73 R HA -0.218 4.123 4.340 0.001 0.000 0.236 73 R C 2.339 178.525 176.300 -0.189 0.000 1.137 73 R CA 1.882 57.689 56.100 -0.488 0.000 0.943 73 R CB -0.410 29.622 30.300 -0.446 0.000 0.846 73 R HN 0.192 nan 8.270 nan 0.000 0.431 74 I N 1.292 121.804 120.570 -0.096 0.000 2.208 74 I HA -0.211 3.960 4.170 0.001 0.000 0.245 74 I C 2.253 178.339 176.117 -0.052 0.000 1.097 74 I CA 1.621 62.884 61.300 -0.063 0.000 1.363 74 I CB -0.519 37.458 38.000 -0.039 0.000 1.051 74 I HN 0.301 nan 8.210 nan 0.000 0.413 75 A N -0.849 121.959 122.820 -0.019 0.000 1.898 75 A HA -0.261 4.059 4.320 0.001 0.000 0.216 75 A C 2.368 179.937 177.584 -0.025 0.000 1.181 75 A CA 1.743 53.780 52.037 -0.000 0.000 0.620 75 A CB -1.194 17.833 19.000 0.045 0.000 0.819 75 A HN 0.560 nan 8.150 nan 0.000 0.442 76 Y N 0.134 120.385 120.300 -0.081 0.000 2.089 76 Y HA -0.157 4.394 4.550 0.000 0.000 0.282 76 Y C 1.854 177.696 175.900 -0.098 0.000 1.139 76 Y CA 1.867 59.913 58.100 -0.090 0.000 1.123 76 Y CB -0.475 37.912 38.460 -0.123 0.000 0.980 76 Y HN 0.176 nan 8.280 nan 0.000 0.493 77 L N -0.484 120.532 121.223 -0.344 0.000 2.275 77 L HA -0.106 4.234 4.340 0.001 0.000 0.215 77 L C 2.375 179.091 176.870 -0.257 0.000 1.119 77 L CA 2.037 56.686 54.840 -0.317 0.000 0.790 77 L CB -1.131 40.863 42.059 -0.109 0.000 0.919 77 L HN 0.276 nan 8.230 nan 0.000 0.443 78 T N -1.360 113.076 114.554 -0.197 0.000 3.107 78 T HA 0.033 4.383 4.350 0.001 0.000 0.249 78 T C 0.507 175.122 174.700 -0.141 0.000 1.096 78 T CA 0.054 62.072 62.100 -0.137 0.000 1.012 78 T CB -0.109 68.710 68.868 -0.083 0.000 0.977 78 T HN 0.440 nan 8.240 nan 0.000 0.527 79 E N -0.079 120.004 120.200 -0.196 0.000 2.637 79 E HA -0.288 4.062 4.350 0.001 0.000 0.265 79 E C 1.219 177.782 176.600 -0.063 0.000 1.073 79 E CA 0.087 56.400 56.400 -0.146 0.000 0.778 79 E CB -1.973 27.649 29.700 -0.131 0.000 1.362 79 E HN 0.546 nan 8.360 nan 0.000 0.413 80 A N 1.669 124.457 122.820 -0.053 0.000 2.018 80 A HA -0.320 4.000 4.320 0.001 0.000 0.250 80 A C 1.174 178.772 177.584 0.024 0.000 2.130 80 A CA 2.565 54.598 52.037 -0.006 0.000 0.912 80 A CB -0.414 18.602 19.000 0.027 0.000 0.799 80 A HN 0.711 nan 8.150 nan 0.000 0.504 81 K N -2.700 117.739 120.400 0.065 0.000 4.683 81 K HA -0.037 4.283 4.320 0.001 0.000 0.872 81 K C -1.094 175.560 176.600 0.089 0.000 1.421 81 K CA 0.230 56.571 56.287 0.090 0.000 1.471 81 K CB -1.594 30.939 32.500 0.057 0.000 2.620 81 K HN 0.607 nan 8.250 nan 0.000 0.261 82 V N 4.418 124.419 119.914 0.144 0.000 2.509 82 V HA 0.150 4.270 4.120 0.001 0.000 0.284 82 V C 1.580 177.703 176.094 0.048 0.000 1.047 82 V CA 0.393 62.760 62.300 0.112 0.000 0.952 82 V CB 1.518 33.478 31.823 0.228 0.000 0.988 82 V HN 0.798 nan 8.190 nan 0.000 0.469 83 E N 3.864 124.068 120.200 0.006 0.000 2.038 83 E HA 0.097 4.448 4.350 0.001 0.000 0.190 83 E C 0.307 176.873 176.600 -0.056 0.000 0.967 83 E CA 0.481 56.869 56.400 -0.019 0.000 0.816 83 E CB 0.446 30.137 29.700 -0.015 0.000 0.784 83 E HN 0.623 nan 8.360 nan 0.000 0.456 84 K N -0.219 120.142 120.400 -0.064 0.000 2.435 84 K HA 0.497 4.817 4.320 0.001 0.000 0.251 84 K C -1.786 174.745 176.600 -0.116 0.000 0.954 84 K CA -0.737 55.497 56.287 -0.088 0.000 0.820 84 K CB 2.268 34.727 32.500 -0.069 0.000 1.292 84 K HN 0.021 nan 8.250 nan 0.000 0.436 85 L N 1.618 122.758 121.223 -0.137 0.000 2.439 85 L HA 0.442 4.783 4.340 0.001 0.000 0.270 85 L C -1.597 175.198 176.870 -0.126 0.000 0.972 85 L CA -0.556 54.174 54.840 -0.183 0.000 0.836 85 L CB 1.677 43.518 42.059 -0.364 0.000 1.255 85 L HN 0.811 nan 8.230 nan 0.000 0.404 86 c N 5.433 123.939 118.600 -0.156 0.000 2.281 86 c HA 0.896 5.466 4.570 0.001 0.000 0.325 86 c C -0.431 173.497 174.090 -0.271 0.000 1.282 86 c CA -0.302 55.921 56.329 -0.177 0.000 1.640 86 c CB 0.139 42.538 42.510 -0.185 0.000 2.288 86 c HN 0.624 nan 8.230 nan 0.000 0.507 87 V N 6.523 126.303 119.914 -0.223 0.000 2.876 87 V HA 0.539 4.660 4.120 0.001 0.000 0.312 87 V C -0.920 175.028 176.094 -0.244 0.000 1.085 87 V CA -0.575 61.627 62.300 -0.163 0.000 0.945 87 V CB 2.188 34.133 31.823 0.204 0.000 1.017 87 V HN 0.854 nan 8.190 nan 0.000 0.428 88 W N 4.417 125.722 121.300 0.008 0.000 2.481 88 W HA 0.242 4.903 4.660 0.001 0.000 0.320 88 W C 1.385 177.815 176.519 -0.148 0.000 1.209 88 W CA -0.468 56.840 57.345 -0.061 0.000 1.400 88 W CB 0.239 29.670 29.460 -0.048 0.000 1.361 88 W HN 0.919 nan 8.180 nan 0.000 0.456 89 N N 1.763 120.469 118.700 0.009 0.000 2.354 89 N HA -0.178 4.562 4.740 0.001 0.000 0.179 89 N C 0.905 176.304 175.510 -0.185 0.000 1.021 89 N CA 0.532 53.433 53.050 -0.248 0.000 0.887 89 N CB -0.222 38.179 38.487 -0.144 0.000 0.974 89 N HN 0.197 nan 8.380 nan 0.000 0.437 90 N N 1.066 119.732 118.700 -0.056 0.000 2.530 90 N HA 0.033 4.773 4.740 0.001 0.000 0.216 90 N C -0.712 174.775 175.510 -0.038 0.000 1.315 90 N CA 0.357 53.377 53.050 -0.050 0.000 0.858 90 N CB 0.052 38.517 38.487 -0.038 0.000 1.138 90 N HN 0.348 nan 8.380 nan 0.000 0.473 91 K N -1.301 119.073 120.400 -0.044 0.000 2.533 91 K HA 0.449 4.769 4.320 0.001 0.000 0.272 91 K C -1.280 175.354 176.600 0.056 0.000 0.985 91 K CA -0.666 55.627 56.287 0.010 0.000 0.876 91 K CB 2.068 34.598 32.500 0.050 0.000 1.452 91 K HN -0.123 nan 8.250 nan 0.000 0.439 92 T N 2.973 117.578 114.554 0.086 0.000 2.937 92 T HA 0.349 4.700 4.350 0.001 0.000 0.297 92 T C -2.615 172.130 174.700 0.076 0.000 0.991 92 T CA -1.181 60.992 62.100 0.121 0.000 0.990 92 T CB 1.480 70.402 68.868 0.090 0.000 0.991 92 T HN 0.393 nan 8.240 nan 0.000 0.440 93 P HA 0.179 nan 4.420 nan 0.000 0.272 93 P C -0.269 177.167 177.300 0.226 0.000 1.223 93 P CA -0.389 62.767 63.100 0.095 0.000 0.784 93 P CB 0.471 32.191 31.700 0.033 0.000 0.923 94 H N 0.111 119.230 119.070 0.082 0.000 3.034 94 H HA 0.202 4.758 4.556 0.000 0.000 0.324 94 H C 0.321 175.828 175.328 0.299 0.000 1.015 94 H CA -0.328 55.849 56.048 0.215 0.000 1.429 94 H CB 0.572 30.520 29.762 0.311 0.000 1.429 94 H HN 0.500 nan 8.280 nan 0.000 0.585 95 A N 5.441 128.486 122.820 0.376 0.000 2.260 95 A HA 0.327 4.648 4.320 0.001 0.000 0.314 95 A C 0.286 178.040 177.584 0.283 0.000 1.257 95 A CA -0.717 51.537 52.037 0.361 0.000 0.871 95 A CB 0.171 19.416 19.000 0.410 0.000 1.166 95 A HN 0.668 nan 8.150 nan 0.000 0.522 96 I N 2.010 122.677 120.570 0.163 0.000 2.710 96 I HA 0.155 4.325 4.170 0.001 0.000 0.286 96 I C 1.286 177.278 176.117 -0.210 0.000 1.181 96 I CA 0.503 61.770 61.300 -0.056 0.000 1.430 96 I CB 1.054 39.038 38.000 -0.026 0.000 1.367 96 I HN 0.762 nan 8.210 nan 0.000 0.577 97 A N 4.895 127.370 122.820 -0.575 0.000 1.997 97 A HA 0.780 5.101 4.320 0.001 0.000 0.198 97 A C 0.661 178.013 177.584 -0.386 0.000 1.449 97 A CA 0.667 52.179 52.037 -0.876 0.000 0.908 97 A CB 0.373 18.458 19.000 -1.525 0.000 0.984 97 A HN 0.803 nan 8.150 nan 0.000 0.487 98 A N -0.752 121.892 122.820 -0.294 0.000 2.594 98 A HA 0.651 4.971 4.320 0.001 0.000 0.296 98 A C -1.313 176.191 177.584 -0.133 0.000 1.061 98 A CA -0.212 51.727 52.037 -0.163 0.000 0.689 98 A CB 0.582 19.507 19.000 -0.125 0.000 1.280 98 A HN 0.793 nan 8.150 nan 0.000 0.406 99 I N 1.193 121.714 120.570 -0.082 0.000 2.846 99 I HA 0.813 4.983 4.170 0.001 0.000 0.307 99 I C -0.065 176.027 176.117 -0.041 0.000 1.053 99 I CA -0.251 61.012 61.300 -0.062 0.000 1.050 99 I CB 2.246 40.230 38.000 -0.028 0.000 1.239 99 I HN 0.931 nan 8.210 nan 0.000 0.439 100 S N 7.303 122.982 115.700 -0.035 0.000 2.571 100 S HA 0.680 5.150 4.470 0.001 0.000 0.284 100 S C -1.062 173.532 174.600 -0.010 0.000 1.128 100 S CA -0.845 57.342 58.200 -0.023 0.000 0.970 100 S CB 1.425 64.608 63.200 -0.028 0.000 1.039 100 S HN 0.585 nan 8.310 nan 0.000 0.485 101 M N 3.388 122.987 119.600 -0.001 0.000 2.093 101 M HA 0.645 5.125 4.480 0.001 0.000 0.297 101 M C -0.638 175.666 176.300 0.005 0.000 0.938 101 M CA -0.566 54.740 55.300 0.010 0.000 0.920 101 M CB 1.862 34.471 32.600 0.015 0.000 1.517 101 M HN 0.885 nan 8.290 nan 0.000 0.427 102 A N 4.013 126.837 122.820 0.006 0.000 2.371 102 A HA 0.967 5.288 4.320 0.001 0.000 0.311 102 A C -0.833 176.756 177.584 0.007 0.000 1.068 102 A CA -0.552 51.488 52.037 0.004 0.000 0.744 102 A CB 1.652 20.652 19.000 -0.000 0.000 1.239 102 A HN 0.903 nan 8.150 nan 0.000 0.435 103 N N 0.000 118.703 118.700 0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.053 53.050 0.004 0.000 0.885 103 N CB 0.000 38.490 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667