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 1s5c_1_E 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 0.000 174.691 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 P HA 0.397 nan 4.420 nan 0.000 0.275 2 P C 0.063 177.356 177.300 -0.012 0.000 1.228 2 P CA -0.281 62.809 63.100 -0.017 0.000 0.786 2 P CB 1.095 32.785 31.700 -0.016 0.000 0.927 3 Q N 1.174 120.966 119.800 -0.014 0.000 2.389 3 Q HA 0.032 4.371 4.340 -0.001 0.000 0.204 3 Q C 0.429 176.422 176.000 -0.012 0.000 0.944 3 Q CA 0.948 56.744 55.803 -0.012 0.000 0.908 3 Q CB -0.190 28.541 28.738 -0.013 0.000 1.002 3 Q HN 0.769 nan 8.270 nan 0.000 0.493 4 N N -3.224 115.467 118.700 -0.015 0.000 3.378 4 N HA 0.133 4.873 4.740 -0.001 0.000 0.294 4 N C -0.062 175.436 175.510 -0.021 0.000 1.544 4 N CA -0.637 52.403 53.050 -0.017 0.000 0.872 4 N CB -0.143 38.334 38.487 -0.018 0.000 1.670 4 N HN -0.110 nan 8.380 nan 0.000 0.551 5 I N -0.549 120.004 120.570 -0.028 0.000 2.500 5 I HA -0.115 4.054 4.170 -0.001 0.000 0.252 5 I C 0.913 177.003 176.117 -0.044 0.000 1.142 5 I CA 1.280 62.556 61.300 -0.040 0.000 1.451 5 I CB -0.114 37.856 38.000 -0.050 0.000 1.093 5 I HN 0.704 nan 8.210 nan 0.000 0.430 6 T N 0.420 114.951 114.554 -0.038 0.000 2.857 6 T HA -0.137 4.213 4.350 -0.001 0.000 0.266 6 T C 1.354 176.033 174.700 -0.035 0.000 1.048 6 T CA 1.426 63.503 62.100 -0.038 0.000 1.139 6 T CB -0.251 68.599 68.868 -0.030 0.000 0.874 6 T HN 0.330 nan 8.240 nan 0.000 0.455 7 D N 1.097 121.478 120.400 -0.030 0.000 2.097 7 D HA -0.024 4.615 4.640 -0.001 0.000 0.195 7 D C 1.989 178.270 176.300 -0.032 0.000 0.989 7 D CA 0.566 54.546 54.000 -0.032 0.000 0.827 7 D CB -0.496 40.287 40.800 -0.028 0.000 0.966 7 D HN 0.213 nan 8.370 nan 0.000 0.456 8 L N -0.143 121.070 121.223 -0.016 0.000 2.079 8 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 8 L C 2.299 179.207 176.870 0.064 0.000 1.081 8 L CA 1.193 56.046 54.840 0.022 0.000 0.752 8 L CB -0.099 41.973 42.059 0.022 0.000 0.896 8 L HN 0.146 nan 8.230 nan 0.000 0.433 9 c N -0.671 117.928 118.600 -0.002 0.000 2.450 9 c HA 0.029 4.599 4.570 -0.001 0.000 0.279 9 c C 2.921 177.008 174.090 -0.006 0.000 1.335 9 c CA 0.605 56.919 56.329 -0.025 0.000 1.749 9 c CB -0.906 41.546 42.510 -0.096 0.000 1.963 9 c HN 0.659 nan 8.230 nan 0.000 0.501 10 A N -0.155 122.643 122.820 -0.037 0.000 2.216 10 A HA -0.103 4.217 4.320 -0.001 0.000 0.214 10 A C 1.927 179.435 177.584 -0.127 0.000 1.160 10 A CA 1.178 53.177 52.037 -0.063 0.000 0.725 10 A CB -0.506 18.461 19.000 -0.056 0.000 0.784 10 A HN 0.779 nan 8.150 nan 0.000 0.472 11 E N -1.491 118.602 120.200 -0.178 0.000 2.285 11 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 11 E C -0.550 175.682 176.600 -0.613 0.000 0.997 11 E CA 0.365 56.517 56.400 -0.412 0.000 0.845 11 E CB -0.003 29.366 29.700 -0.552 0.000 0.782 11 E HN 0.785 nan 8.360 nan 0.000 0.491 12 Y N -0.198 119.996 120.300 -0.176 0.000 2.457 12 Y HA 0.290 4.839 4.550 -0.001 0.000 0.333 12 Y C 0.237 176.023 175.900 -0.190 0.000 1.119 12 Y CA -0.912 57.096 58.100 -0.154 0.000 1.143 12 Y CB 0.818 39.245 38.460 -0.055 0.000 1.230 12 Y HN -0.094 nan 8.280 nan 0.000 0.469 13 H N 0.233 119.431 119.070 0.213 0.000 2.547 13 H HA 0.229 4.785 4.556 -0.001 0.000 0.362 13 H C -0.289 175.162 175.328 0.205 0.000 1.181 13 H CA -0.361 55.780 56.048 0.156 0.000 1.376 13 H CB 0.304 30.142 29.762 0.125 0.000 1.488 13 H HN 0.680 nan 8.280 nan 0.000 0.583 14 N N -0.657 118.210 118.700 0.279 0.000 2.756 14 N HA -0.185 4.555 4.740 -0.001 0.000 0.248 14 N C -1.107 174.486 175.510 0.139 0.000 1.062 14 N CA 0.891 54.078 53.050 0.228 0.000 0.696 14 N CB -1.022 37.650 38.487 0.310 0.000 0.946 14 N HN 0.767 nan 8.380 nan 0.000 0.548 15 T N -2.707 111.853 114.554 0.011 0.000 2.883 15 T HA 0.736 5.085 4.350 -0.001 0.000 0.296 15 T C -1.033 173.602 174.700 -0.109 0.000 1.117 15 T CA -0.902 61.107 62.100 -0.152 0.000 1.006 15 T CB 2.944 71.647 68.868 -0.275 0.000 1.191 15 T HN 0.333 nan 8.240 nan 0.000 0.508 16 Q N 0.495 120.200 119.800 -0.157 0.000 2.578 16 Q HA 0.551 4.890 4.340 -0.001 0.000 0.284 16 Q C -1.706 174.258 176.000 -0.059 0.000 0.960 16 Q CA -1.252 54.509 55.803 -0.070 0.000 0.809 16 Q CB 1.301 30.039 28.738 0.001 0.000 1.462 16 Q HN 0.555 nan 8.270 nan 0.000 0.392 17 I N 2.548 123.124 120.570 0.010 0.000 2.325 17 I HA 0.278 4.447 4.170 -0.001 0.000 0.291 17 I C -0.543 175.680 176.117 0.178 0.000 1.019 17 I CA -0.277 61.038 61.300 0.025 0.000 1.302 17 I CB 0.326 38.321 38.000 -0.010 0.000 1.401 17 I HN 0.624 nan 8.210 nan 0.000 0.485 18 H N 3.963 122.986 119.070 -0.079 0.000 2.488 18 H HA 0.375 4.930 4.556 -0.001 0.000 0.322 18 H C -0.192 175.081 175.328 -0.091 0.000 1.078 18 H CA -0.356 55.669 56.048 -0.040 0.000 1.260 18 H CB 1.134 30.904 29.762 0.014 0.000 1.425 18 H HN 0.361 nan 8.280 nan 0.000 0.471 19 T N 6.356 120.904 114.554 -0.009 0.000 2.853 19 T HA 0.154 4.503 4.350 -0.001 0.000 0.317 19 T C 1.159 175.811 174.700 -0.080 0.000 1.059 19 T CA -0.568 61.503 62.100 -0.048 0.000 0.954 19 T CB 0.356 69.201 68.868 -0.038 0.000 0.994 19 T HN 0.266 nan 8.240 nan 0.000 0.479 20 L N 2.007 123.148 121.223 -0.136 0.000 2.116 20 L HA 0.238 4.578 4.340 -0.001 0.000 0.200 20 L C 1.225 178.041 176.870 -0.088 0.000 1.084 20 L CA 0.813 55.531 54.840 -0.202 0.000 0.766 20 L CB -1.062 40.683 42.059 -0.524 0.000 0.930 20 L HN 0.661 nan 8.230 nan 0.000 0.453 21 N N 1.851 120.519 118.700 -0.054 0.000 2.705 21 N HA -0.203 4.536 4.740 -0.001 0.000 0.255 21 N C -0.465 175.078 175.510 0.055 0.000 1.008 21 N CA 0.929 53.983 53.050 0.008 0.000 0.742 21 N CB -0.790 37.699 38.487 0.003 0.000 0.906 21 N HN 0.475 nan 8.380 nan 0.000 0.541 22 D N -0.220 120.249 120.400 0.115 0.000 2.602 22 D HA 0.239 4.878 4.640 -0.001 0.000 0.236 22 D C -0.539 175.961 176.300 0.333 0.000 1.209 22 D CA -0.694 53.434 54.000 0.213 0.000 0.831 22 D CB 1.147 42.106 40.800 0.266 0.000 1.478 22 D HN 0.184 nan 8.370 nan 0.000 0.438 23 K N 1.163 121.720 120.400 0.260 0.000 2.344 23 K HA 0.209 4.529 4.320 -0.001 0.000 0.260 23 K C 0.044 176.809 176.600 0.276 0.000 0.988 23 K CA -0.211 56.215 56.287 0.231 0.000 0.909 23 K CB 0.466 33.037 32.500 0.117 0.000 0.968 23 K HN 0.389 nan 8.250 nan 0.000 0.505 24 I N 2.713 123.343 120.570 0.100 0.000 2.517 24 I HA -0.060 4.110 4.170 -0.001 0.000 0.285 24 I C 1.049 177.210 176.117 0.074 0.000 1.106 24 I CA -0.209 60.961 61.300 -0.218 0.000 1.402 24 I CB 0.205 38.160 38.000 -0.076 0.000 1.399 24 I HN 0.660 nan 8.210 nan 0.000 0.535 25 F N 5.610 125.491 119.950 -0.116 0.000 2.146 25 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 25 F C 1.340 177.199 175.800 0.098 0.000 1.096 25 F CA 0.839 58.868 58.000 0.048 0.000 1.275 25 F CB 0.255 39.273 39.000 0.029 0.000 1.008 25 F HN 0.482 nan 8.300 nan 0.000 0.480 26 S N -0.993 114.627 115.700 -0.134 0.000 2.614 26 S HA 0.324 4.793 4.470 -0.001 0.000 0.275 26 S C -1.478 172.918 174.600 -0.341 0.000 1.161 26 S CA -0.619 57.376 58.200 -0.341 0.000 0.969 26 S CB 0.753 63.846 63.200 -0.178 0.000 1.059 26 S HN 0.224 nan 8.310 nan 0.000 0.482 27 Y N 2.968 122.818 120.300 -0.749 0.000 2.331 27 Y HA 0.646 5.195 4.550 -0.001 0.000 0.338 27 Y C -0.526 175.172 175.900 -0.337 0.000 0.976 27 Y CA -0.064 57.728 58.100 -0.513 0.000 1.137 27 Y CB 1.793 39.871 38.460 -0.637 0.000 1.172 27 Y HN 0.791 nan 8.280 nan 0.000 0.478 28 T N 6.823 120.894 114.554 -0.805 0.000 2.841 28 T HA 0.363 4.713 4.350 -0.001 0.000 0.283 28 T C -1.407 172.868 174.700 -0.708 0.000 1.000 28 T CA -0.811 60.952 62.100 -0.563 0.000 0.977 28 T CB 1.290 69.977 68.868 -0.302 0.000 0.979 28 T HN 0.746 nan 8.240 nan 0.000 0.446 29 E N 1.396 121.336 120.200 -0.433 0.000 2.314 29 E HA 0.640 4.989 4.350 -0.001 0.000 0.272 29 E C -1.490 175.040 176.600 -0.117 0.000 0.884 29 E CA -0.762 55.478 56.400 -0.265 0.000 0.753 29 E CB 1.935 31.552 29.700 -0.138 0.000 1.213 29 E HN 0.487 nan 8.360 nan 0.000 0.432 30 S N 3.197 118.851 115.700 -0.078 0.000 2.538 30 S HA 0.381 4.850 4.470 -0.001 0.000 0.288 30 S C -0.122 174.464 174.600 -0.024 0.000 1.108 30 S CA -0.771 57.400 58.200 -0.047 0.000 0.971 30 S CB 1.026 64.196 63.200 -0.050 0.000 1.041 30 S HN 0.592 nan 8.310 nan 0.000 0.483 31 L N 2.884 124.099 121.223 -0.015 0.000 2.728 31 L HA 0.712 5.051 4.340 -0.001 0.000 0.238 31 L C 0.768 177.634 176.870 -0.007 0.000 1.143 31 L CA -0.216 54.620 54.840 -0.006 0.000 0.937 31 L CB -0.644 41.414 42.059 -0.001 0.000 1.225 31 L HN 0.594 nan 8.230 nan 0.000 0.507 32 A N 0.985 123.798 122.820 -0.012 0.000 2.477 32 A HA 0.557 4.877 4.320 -0.001 0.000 0.246 32 A C 1.042 178.621 177.584 -0.008 0.000 1.078 32 A CA 0.206 52.237 52.037 -0.010 0.000 0.770 32 A CB -0.438 18.553 19.000 -0.014 0.000 1.011 32 A HN 0.459 nan 8.150 nan 0.000 0.494 33 G N 1.636 110.432 108.800 -0.006 0.000 2.265 33 G HA2 0.333 4.292 3.960 -0.001 0.000 0.240 33 G HA3 0.333 4.292 3.960 -0.001 0.000 0.240 33 G C 0.556 175.453 174.900 -0.005 0.000 1.270 33 G CA 0.224 45.322 45.100 -0.004 0.000 0.901 33 G HN 0.978 nan 8.290 nan 0.000 0.507 34 K N 0.594 120.992 120.400 -0.003 0.000 3.349 34 K HA -0.163 4.156 4.320 -0.001 0.000 0.310 34 K C 0.609 177.207 176.600 -0.003 0.000 1.267 34 K CA 1.146 57.432 56.287 -0.002 0.000 0.920 34 K CB -0.901 31.597 32.500 -0.004 0.000 1.240 34 K HN 0.597 nan 8.250 nan 0.000 0.453 35 R N 0.796 121.293 120.500 -0.005 0.000 2.688 35 R HA 0.128 4.467 4.340 -0.001 0.000 0.396 35 R C -0.754 175.540 176.300 -0.010 0.000 1.081 35 R CA -0.227 55.868 56.100 -0.008 0.000 1.093 35 R CB 0.414 30.706 30.300 -0.014 0.000 1.338 35 R HN 0.192 nan 8.270 nan 0.000 0.613 36 E N 2.403 122.601 120.200 -0.003 0.000 1.865 36 E HA 0.215 4.565 4.350 -0.001 0.000 0.269 36 E C 0.579 177.179 176.600 -0.001 0.000 1.177 36 E CA 0.138 56.537 56.400 -0.003 0.000 0.932 36 E CB 0.442 30.143 29.700 0.002 0.000 1.066 36 E HN 0.278 nan 8.360 nan 0.000 0.405 37 M N -0.428 119.165 119.600 -0.013 0.000 2.813 37 M HA 0.845 5.324 4.480 -0.001 0.000 0.270 37 M C -1.569 174.703 176.300 -0.047 0.000 1.267 37 M CA -1.201 54.091 55.300 -0.013 0.000 0.822 37 M CB 1.625 34.220 32.600 -0.008 0.000 1.671 37 M HN 0.184 nan 8.290 nan 0.000 0.468 38 A N 1.059 123.851 122.820 -0.046 0.000 2.386 38 A HA 0.980 5.300 4.320 -0.001 0.000 0.308 38 A C -1.189 176.336 177.584 -0.099 0.000 1.128 38 A CA -0.885 51.072 52.037 -0.134 0.000 0.789 38 A CB 1.489 20.441 19.000 -0.080 0.000 1.325 38 A HN 0.827 nan 8.150 nan 0.000 0.437 39 I N 1.224 121.686 120.570 -0.180 0.000 2.571 39 I HA 0.396 4.565 4.170 -0.001 0.000 0.289 39 I C -0.911 175.139 176.117 -0.112 0.000 1.115 39 I CA -0.331 60.917 61.300 -0.086 0.000 1.045 39 I CB 1.982 39.927 38.000 -0.091 0.000 1.238 39 I HN 0.718 nan 8.210 nan 0.000 0.424 40 I N 2.331 122.920 120.570 0.032 0.000 2.603 40 I HA 0.854 5.024 4.170 -0.001 0.000 0.300 40 I C -0.118 176.031 176.117 0.053 0.000 1.017 40 I CA -0.354 60.959 61.300 0.021 0.000 1.098 40 I CB 2.284 40.344 38.000 0.099 0.000 1.279 40 I HN 0.588 nan 8.210 nan 0.000 0.437 41 T N 0.643 115.174 114.554 -0.038 0.000 2.916 41 T HA 0.734 5.084 4.350 -0.001 0.000 0.292 41 T C -0.824 173.824 174.700 -0.087 0.000 1.064 41 T CA -0.564 61.569 62.100 0.054 0.000 1.011 41 T CB 1.708 70.646 68.868 0.118 0.000 1.152 41 T HN 0.457 nan 8.240 nan 0.000 0.510 42 F N -0.388 119.692 119.950 0.217 0.000 2.598 42 F HA 0.518 5.045 4.527 -0.001 0.000 0.327 42 F C 1.671 177.507 175.800 0.061 0.000 1.057 42 F CA -1.134 56.997 58.000 0.218 0.000 0.957 42 F CB 2.074 41.205 39.000 0.219 0.000 1.278 42 F HN 0.687 nan 8.300 nan 0.000 0.484 43 K N -1.148 119.357 120.400 0.174 0.000 2.504 43 K HA -0.078 4.242 4.320 -0.001 0.000 0.195 43 K C 0.595 177.156 176.600 -0.064 0.000 1.036 43 K CA 1.314 57.519 56.287 -0.137 0.000 0.984 43 K CB -1.263 31.146 32.500 -0.151 0.000 0.788 43 K HN 0.720 nan 8.250 nan 0.000 0.488 44 N N 0.321 119.050 118.700 0.048 0.000 2.449 44 N HA 0.124 4.864 4.740 -0.001 0.000 0.191 44 N C 1.470 176.983 175.510 0.005 0.000 1.161 44 N CA 0.813 53.875 53.050 0.020 0.000 0.863 44 N CB 0.067 38.573 38.487 0.033 0.000 0.980 44 N HN 0.591 nan 8.380 nan 0.000 0.458 45 G N -0.815 107.988 108.800 0.005 0.000 2.258 45 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.233 45 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.233 45 G C 0.284 175.178 174.900 -0.011 0.000 1.006 45 G CA 0.126 45.215 45.100 -0.017 0.000 0.620 45 G HN 0.838 nan 8.290 nan 0.000 0.511 46 A N 0.899 123.735 122.820 0.027 0.000 2.545 46 A HA 0.543 4.862 4.320 -0.001 0.000 0.253 46 A C 0.619 178.055 177.584 -0.247 0.000 1.074 46 A CA 1.717 53.697 52.037 -0.095 0.000 0.760 46 A CB 0.069 19.105 19.000 0.061 0.000 1.005 46 A HN 0.877 nan 8.150 nan 0.000 0.506 47 T N 2.838 117.071 114.554 -0.535 0.000 2.829 47 T HA 0.696 5.046 4.350 -0.001 0.000 0.280 47 T C -0.813 173.418 174.700 -0.782 0.000 0.999 47 T CA 0.042 61.874 62.100 -0.446 0.000 0.983 47 T CB 0.595 69.341 68.868 -0.202 0.000 0.968 47 T HN 0.398 nan 8.240 nan 0.000 0.446 48 F N 1.123 121.159 119.950 0.143 0.000 2.613 48 F HA 0.588 5.115 4.527 -0.001 0.000 0.314 48 F C 0.050 175.900 175.800 0.084 0.000 1.075 48 F CA -1.203 56.875 58.000 0.130 0.000 0.945 48 F CB 1.893 40.999 39.000 0.177 0.000 1.310 48 F HN 0.484 nan 8.300 nan 0.000 0.467 49 Q N -0.068 119.905 119.800 0.289 0.000 2.399 49 Q HA 0.833 5.173 4.340 -0.001 0.000 0.276 49 Q C -1.941 174.161 176.000 0.170 0.000 1.098 49 Q CA -1.161 54.741 55.803 0.165 0.000 0.827 49 Q CB 2.546 31.350 28.738 0.111 0.000 1.386 49 Q HN 0.438 nan 8.270 nan 0.000 0.443 50 V N 2.001 121.983 119.914 0.113 0.000 2.350 50 V HA 0.176 4.295 4.120 -0.001 0.000 0.276 50 V C -0.094 176.050 176.094 0.083 0.000 1.028 50 V CA -0.555 61.806 62.300 0.102 0.000 0.860 50 V CB 0.853 32.721 31.823 0.075 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.453 51 E N 2.682 122.948 120.200 0.109 0.000 2.481 51 E HA 0.081 4.430 4.350 -0.001 0.000 0.263 51 E C -0.202 176.450 176.600 0.086 0.000 0.992 51 E CA -0.244 56.219 56.400 0.106 0.000 0.938 51 E CB 0.817 30.613 29.700 0.160 0.000 0.933 51 E HN 0.497 nan 8.360 nan 0.000 0.453 52 V N 4.958 124.912 119.914 0.066 0.000 2.694 52 V HA -0.031 4.089 4.120 -0.001 0.000 0.306 52 V C -1.919 174.241 176.094 0.109 0.000 1.054 52 V CA -0.963 61.369 62.300 0.054 0.000 1.161 52 V CB -0.075 31.767 31.823 0.032 0.000 0.916 52 V HN 0.644 nan 8.190 nan 0.000 0.490 53 P HA 0.369 nan 4.420 nan 0.000 0.268 53 P C 0.248 177.645 177.300 0.162 0.000 1.204 53 P CA 0.514 63.702 63.100 0.145 0.000 0.768 53 P CB 0.740 32.462 31.700 0.037 0.000 0.842 54 G N 0.264 109.207 108.800 0.238 0.000 2.846 54 G HA2 0.357 4.316 3.960 -0.001 0.000 0.299 54 G HA3 0.357 4.316 3.960 -0.001 0.000 0.299 54 G C 0.370 175.261 174.900 -0.014 0.000 1.242 54 G CA -0.202 44.921 45.100 0.039 0.000 0.800 54 G HN 0.326 nan 8.290 nan 0.000 0.538 55 S N -0.328 115.324 115.700 -0.080 0.000 2.558 55 S HA -0.037 4.433 4.470 -0.001 0.000 0.217 55 S C 1.833 176.351 174.600 -0.137 0.000 0.975 55 S CA 1.102 59.257 58.200 -0.075 0.000 0.912 55 S CB 0.150 63.316 63.200 -0.055 0.000 0.776 55 S HN 0.701 nan 8.310 nan 0.000 0.526 56 Q N 1.361 120.992 119.800 -0.280 0.000 2.369 56 Q HA -0.038 4.301 4.340 -0.001 0.000 0.206 56 Q C -0.386 175.395 176.000 -0.365 0.000 0.963 56 Q CA 0.904 56.479 55.803 -0.380 0.000 0.894 56 Q CB -0.594 27.810 28.738 -0.556 0.000 0.965 56 Q HN 0.746 nan 8.270 nan 0.000 0.475 57 H N 1.361 120.373 119.070 -0.097 0.000 2.467 57 H HA 0.415 4.971 4.556 -0.001 0.000 0.326 57 H C 0.252 175.561 175.328 -0.032 0.000 1.094 57 H CA -0.919 55.084 56.048 -0.074 0.000 1.253 57 H CB 1.365 31.087 29.762 -0.066 0.000 1.439 57 H HN 0.261 nan 8.280 nan 0.000 0.479 58 I N -0.889 119.751 120.570 0.118 0.000 3.079 58 I HA 0.121 4.291 4.170 -0.001 0.000 0.295 58 I C 0.891 177.048 176.117 0.067 0.000 1.094 58 I CA -0.390 60.955 61.300 0.075 0.000 1.295 58 I CB 0.847 38.889 38.000 0.070 0.000 1.443 58 I HN 0.525 nan 8.210 nan 0.000 0.607 59 D N 1.112 121.540 120.400 0.046 0.000 2.117 59 D HA -0.201 4.438 4.640 -0.001 0.000 0.197 59 D C 2.228 178.543 176.300 0.026 0.000 0.987 59 D CA 2.050 56.069 54.000 0.033 0.000 0.829 59 D CB 0.092 40.908 40.800 0.026 0.000 0.961 59 D HN 0.772 nan 8.370 nan 0.000 0.460 60 S N -0.713 115.007 115.700 0.032 0.000 2.419 60 S HA -0.213 4.257 4.470 -0.001 0.000 0.233 60 S C 1.953 176.566 174.600 0.022 0.000 1.016 60 S CA 0.890 59.107 58.200 0.028 0.000 0.974 60 S CB -0.399 62.824 63.200 0.038 0.000 0.786 60 S HN 0.316 nan 8.310 nan 0.000 0.492 61 Q N 1.046 120.860 119.800 0.024 0.000 2.230 61 Q HA -0.042 4.297 4.340 -0.001 0.000 0.202 61 Q C 2.601 178.562 176.000 -0.064 0.000 0.963 61 Q CA 1.508 57.306 55.803 -0.008 0.000 0.866 61 Q CB -0.537 28.206 28.738 0.009 0.000 0.931 61 Q HN 0.857 nan 8.270 nan 0.000 0.452 62 K N 0.956 121.330 120.400 -0.044 0.000 2.059 62 K HA -0.271 4.049 4.320 -0.001 0.000 0.212 62 K C 2.064 178.639 176.600 -0.042 0.000 1.050 62 K CA 2.273 58.530 56.287 -0.051 0.000 0.927 62 K CB -1.609 nan 32.500 nan 0.000 0.714 62 K HN 0.400 nan 8.250 nan 0.000 0.447 63 K N 0.239 120.626 120.400 -0.021 0.000 2.025 63 K HA 0.362 4.682 4.320 -0.001 0.000 0.207 63 K C 2.697 179.288 176.600 -0.014 0.000 1.049 63 K CA 1.738 58.018 56.287 -0.012 0.000 0.933 63 K CB -1.186 31.312 32.500 -0.002 0.000 0.714 63 K HN 0.854 nan 8.250 nan 0.000 0.438 64 A N 0.710 123.520 122.820 -0.016 0.000 1.972 64 A HA 0.050 4.370 4.320 -0.001 0.000 0.219 64 A C 2.416 179.988 177.584 -0.020 0.000 1.169 64 A CA 1.440 53.471 52.037 -0.011 0.000 0.635 64 A CB -0.379 18.620 19.000 -0.001 0.000 0.810 64 A HN 0.502 nan 8.150 nan 0.000 0.446 65 I N -0.348 120.191 120.570 -0.052 0.000 2.226 65 I HA -0.214 3.956 4.170 -0.001 0.000 0.245 65 I C 2.420 178.524 176.117 -0.023 0.000 1.100 65 I CA 1.216 62.479 61.300 -0.061 0.000 1.374 65 I CB -0.252 37.661 38.000 -0.145 0.000 1.057 65 I HN 0.280 nan 8.210 nan 0.000 0.413 66 E N 0.500 120.689 120.200 -0.019 0.000 2.077 66 E HA -0.243 4.107 4.350 -0.001 0.000 0.193 66 E C 2.166 178.773 176.600 0.011 0.000 0.989 66 E CA 0.958 57.358 56.400 0.000 0.000 0.800 66 E CB -0.370 29.329 29.700 -0.002 0.000 0.746 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.288 120.792 120.500 0.006 0.000 2.081 67 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 67 R C 2.310 178.622 176.300 0.019 0.000 1.131 67 R CA 1.616 57.722 56.100 0.010 0.000 0.960 67 R CB -0.179 30.124 30.300 0.006 0.000 0.856 67 R HN 0.056 nan 8.270 nan 0.000 0.436 68 M N 1.124 120.738 119.600 0.023 0.000 2.132 68 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 68 M C 1.633 177.972 176.300 0.064 0.000 1.065 68 M CA 1.814 57.137 55.300 0.037 0.000 1.122 68 M CB 0.029 32.650 32.600 0.035 0.000 1.365 68 M HN 0.020 nan 8.290 nan 0.000 0.411 69 K N -0.168 120.275 120.400 0.072 0.000 2.026 69 K HA -0.154 4.165 4.320 -0.001 0.000 0.208 69 K C 1.683 178.349 176.600 0.111 0.000 1.048 69 K CA 1.557 57.918 56.287 0.124 0.000 0.929 69 K CB -0.416 32.150 32.500 0.109 0.000 0.713 69 K HN 0.318 nan 8.250 nan 0.000 0.439 70 D N 0.393 120.825 120.400 0.055 0.000 2.126 70 D HA -0.171 4.469 4.640 -0.001 0.000 0.190 70 D C 1.886 178.184 176.300 -0.003 0.000 1.001 70 D CA 1.630 55.639 54.000 0.014 0.000 0.841 70 D CB -0.623 40.182 40.800 0.008 0.000 0.949 70 D HN 0.128 nan 8.370 nan 0.000 0.446 71 T N 0.742 115.307 114.554 0.018 0.000 2.759 71 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 71 T C 2.100 176.814 174.700 0.024 0.000 1.042 71 T CA 0.655 62.765 62.100 0.017 0.000 1.140 71 T CB -0.209 68.675 68.868 0.027 0.000 0.864 71 T HN 0.148 nan 8.240 nan 0.000 0.455 72 L N 0.093 121.353 121.223 0.061 0.000 2.131 72 L HA 0.072 4.412 4.340 -0.001 0.000 0.206 72 L C 2.833 179.680 176.870 -0.038 0.000 1.087 72 L CA 0.948 55.854 54.840 0.110 0.000 0.767 72 L CB -0.449 41.763 42.059 0.255 0.000 0.917 72 L HN 0.134 nan 8.230 nan 0.000 0.441 73 R N 0.627 120.950 120.500 -0.296 0.000 2.075 73 R HA -0.148 4.191 4.340 -0.001 0.000 0.232 73 R C 2.292 178.431 176.300 -0.267 0.000 1.126 73 R CA 1.254 56.929 56.100 -0.707 0.000 0.963 73 R CB 0.041 29.921 30.300 -0.700 0.000 0.858 73 R HN 0.168 nan 8.270 nan 0.000 0.435 74 I N 1.258 121.744 120.570 -0.139 0.000 2.179 74 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 74 I C 2.578 178.662 176.117 -0.055 0.000 1.088 74 I CA 1.522 62.775 61.300 -0.079 0.000 1.357 74 I CB -1.762 36.210 38.000 -0.046 0.000 1.051 74 I HN 0.228 nan 8.210 nan 0.000 0.409 75 A N 0.013 122.820 122.820 -0.022 0.000 1.940 75 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 75 A C 2.397 179.986 177.584 0.009 0.000 1.176 75 A CA 1.671 53.714 52.037 0.011 0.000 0.631 75 A CB -1.091 17.944 19.000 0.058 0.000 0.814 75 A HN 0.508 nan 8.150 nan 0.000 0.446 76 Y N 0.332 120.573 120.300 -0.098 0.000 2.184 76 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 76 Y C 1.847 177.691 175.900 -0.094 0.000 1.129 76 Y CA 1.743 59.786 58.100 -0.096 0.000 1.144 76 Y CB -0.345 38.040 38.460 -0.124 0.000 0.995 76 Y HN 0.179 nan 8.280 nan 0.000 0.513 77 L N -0.138 120.940 121.223 -0.243 0.000 2.201 77 L HA -0.132 4.207 4.340 -0.001 0.000 0.212 77 L C 2.179 178.908 176.870 -0.235 0.000 1.105 77 L CA 1.706 56.380 54.840 -0.277 0.000 0.775 77 L CB -0.721 41.275 42.059 -0.105 0.000 0.913 77 L HN 0.391 nan 8.230 nan 0.000 0.440 78 T N -4.632 109.820 114.554 -0.170 0.000 3.081 78 T HA 0.066 4.415 4.350 -0.001 0.000 0.250 78 T C 0.619 175.248 174.700 -0.119 0.000 1.100 78 T CA -0.183 61.847 62.100 -0.117 0.000 1.038 78 T CB -0.033 68.793 68.868 -0.068 0.000 0.962 78 T HN 0.366 nan 8.240 nan 0.000 0.516 79 E N 0.652 120.750 120.200 -0.170 0.000 2.389 79 E HA -0.162 4.187 4.350 -0.001 0.000 0.243 79 E C 0.097 176.677 176.600 -0.033 0.000 1.154 79 E CA 0.035 56.360 56.400 -0.125 0.000 0.723 79 E CB -2.124 27.500 29.700 -0.127 0.000 1.261 79 E HN 0.811 nan 8.360 nan 0.000 0.390 80 A N 1.170 123.984 122.820 -0.010 0.000 2.409 80 A HA 0.247 4.567 4.320 -0.001 0.000 0.262 80 A C 0.299 177.924 177.584 0.068 0.000 1.113 80 A CA -0.086 51.965 52.037 0.022 0.000 0.790 80 A CB 0.915 19.927 19.000 0.020 0.000 1.046 80 A HN 0.107 nan 8.150 nan 0.000 0.496 81 K N 2.857 123.297 120.400 0.066 0.000 2.402 81 K HA 0.286 4.605 4.320 -0.001 0.000 0.285 81 K C -0.358 176.303 176.600 0.101 0.000 1.054 81 K CA -0.060 56.283 56.287 0.094 0.000 1.001 81 K CB -0.194 32.344 32.500 0.064 0.000 0.946 81 K HN 0.589 nan 8.250 nan 0.000 0.473 82 V N 6.012 126.023 119.914 0.161 0.000 2.389 82 V HA 0.113 4.232 4.120 -0.001 0.000 0.264 82 V C 1.805 177.924 176.094 0.042 0.000 1.049 82 V CA -0.004 62.373 62.300 0.130 0.000 0.932 82 V CB 0.965 32.941 31.823 0.254 0.000 1.011 82 V HN 1.006 nan 8.190 nan 0.000 0.475 83 E N 4.497 124.704 120.200 0.011 0.000 2.006 83 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 83 E C 0.328 176.896 176.600 -0.053 0.000 0.993 83 E CA 1.090 57.480 56.400 -0.017 0.000 0.808 83 E CB 0.333 30.026 29.700 -0.013 0.000 0.764 83 E HN 0.627 nan 8.360 nan 0.000 0.449 84 K N -0.099 120.263 120.400 -0.063 0.000 2.523 84 K HA 0.432 4.751 4.320 -0.001 0.000 0.257 84 K C -1.276 175.248 176.600 -0.126 0.000 0.932 84 K CA -0.480 55.754 56.287 -0.088 0.000 0.812 84 K CB 2.164 34.625 32.500 -0.064 0.000 1.326 84 K HN -0.017 nan 8.250 nan 0.000 0.433 85 L N 1.502 122.611 121.223 -0.190 0.000 2.329 85 L HA 0.469 4.809 4.340 -0.001 0.000 0.279 85 L C -0.379 176.344 176.870 -0.246 0.000 1.014 85 L CA -1.033 53.644 54.840 -0.271 0.000 0.814 85 L CB 1.775 43.516 42.059 -0.530 0.000 1.257 85 L HN 0.669 nan 8.230 nan 0.000 0.424 86 c N 4.838 123.291 118.600 -0.244 0.000 2.347 86 c HA 0.703 5.273 4.570 -0.001 0.000 0.353 86 c C 0.103 173.974 174.090 -0.366 0.000 1.273 86 c CA -0.463 55.696 56.329 -0.283 0.000 1.861 86 c CB -0.109 42.235 42.510 -0.278 0.000 2.420 86 c HN 0.611 nan 8.230 nan 0.000 0.542 87 V N 4.993 124.671 119.914 -0.392 0.000 2.709 87 V HA 0.585 4.704 4.120 -0.001 0.000 0.308 87 V C -0.648 175.262 176.094 -0.306 0.000 1.062 87 V CA -0.886 61.221 62.300 -0.323 0.000 0.901 87 V CB 1.446 33.078 31.823 -0.318 0.000 1.003 87 V HN 0.941 nan 8.190 nan 0.000 0.425 88 W N 4.908 126.150 121.300 -0.098 0.000 2.565 88 W HA 0.186 4.846 4.660 -0.000 0.000 0.325 88 W C 0.958 177.438 176.519 -0.066 0.000 1.408 88 W CA 0.336 57.644 57.345 -0.063 0.000 1.350 88 W CB 0.597 30.047 29.460 -0.016 0.000 1.426 88 W HN 1.073 nan 8.180 nan 0.000 0.538 89 N N 1.506 120.222 118.700 0.028 0.000 2.467 89 N HA -0.196 4.544 4.740 -0.001 0.000 0.184 89 N C 0.811 176.447 175.510 0.211 0.000 1.106 89 N CA 0.582 53.589 53.050 -0.071 0.000 0.892 89 N CB -0.525 37.830 38.487 -0.219 0.000 0.969 89 N HN 0.286 nan 8.380 nan 0.000 0.454 90 N N 0.114 118.944 118.700 0.216 0.000 2.449 90 N HA -0.049 4.691 4.740 -0.001 0.000 0.191 90 N C -0.411 175.187 175.510 0.148 0.000 1.161 90 N CA 0.334 53.485 53.050 0.167 0.000 0.863 90 N CB 0.126 38.691 38.487 0.130 0.000 0.980 90 N HN 0.063 nan 8.380 nan 0.000 0.458 91 K N -0.195 120.330 120.400 0.209 0.000 2.340 91 K HA 0.443 4.762 4.320 -0.001 0.000 0.244 91 K C -0.769 175.929 176.600 0.164 0.000 0.973 91 K CA -0.451 55.929 56.287 0.156 0.000 0.828 91 K CB 1.753 34.341 32.500 0.147 0.000 1.226 91 K HN -0.082 nan 8.250 nan 0.000 0.437 92 T N 3.216 117.815 114.554 0.074 0.000 2.847 92 T HA 0.370 4.720 4.350 -0.001 0.000 0.291 92 T C -2.225 172.478 174.700 0.005 0.000 0.998 92 T CA -1.290 60.816 62.100 0.009 0.000 0.967 92 T CB 1.503 70.365 68.868 -0.010 0.000 0.954 92 T HN 0.365 nan 8.240 nan 0.000 0.441 93 P HA 0.240 nan 4.420 nan 0.000 0.274 93 P C -0.301 177.048 177.300 0.081 0.000 1.256 93 P CA -0.588 62.478 63.100 -0.056 0.000 0.795 93 P CB 0.420 32.073 31.700 -0.078 0.000 1.038 94 H N -0.719 118.426 119.070 0.126 0.000 3.115 94 H HA 0.216 4.772 4.556 -0.001 0.000 0.324 94 H C 0.446 175.939 175.328 0.275 0.000 1.007 94 H CA -0.392 55.782 56.048 0.211 0.000 1.385 94 H CB 0.265 30.166 29.762 0.232 0.000 1.351 94 H HN 0.480 nan 8.280 nan 0.000 0.592 95 A N 4.768 127.821 122.820 0.387 0.000 2.290 95 A HA 0.336 4.656 4.320 -0.001 0.000 0.310 95 A C 0.140 177.921 177.584 0.327 0.000 1.202 95 A CA -0.675 51.565 52.037 0.338 0.000 0.837 95 A CB 0.305 19.497 19.000 0.320 0.000 1.139 95 A HN 0.678 nan 8.150 nan 0.000 0.509 96 I N 2.446 123.156 120.570 0.234 0.000 2.471 96 I HA 0.199 4.369 4.170 -0.001 0.000 0.286 96 I C 1.273 177.466 176.117 0.127 0.000 1.079 96 I CA 0.087 61.438 61.300 0.085 0.000 1.398 96 I CB 1.554 39.581 38.000 0.045 0.000 1.403 96 I HN 0.816 nan 8.210 nan 0.000 0.530 97 A N 5.483 128.234 122.820 -0.115 0.000 1.944 97 A HA 0.687 5.006 4.320 -0.001 0.000 0.207 97 A C 0.826 178.291 177.584 -0.198 0.000 1.265 97 A CA 0.753 52.613 52.037 -0.295 0.000 0.712 97 A CB 0.210 18.564 19.000 -1.077 0.000 0.915 97 A HN 0.725 nan 8.150 nan 0.000 0.470 98 A N -1.211 121.486 122.820 -0.205 0.000 2.593 98 A HA 0.751 5.070 4.320 -0.001 0.000 0.290 98 A C -1.237 176.276 177.584 -0.118 0.000 1.126 98 A CA -0.299 51.659 52.037 -0.131 0.000 0.695 98 A CB 0.899 19.821 19.000 -0.130 0.000 1.290 98 A HN 0.787 nan 8.150 nan 0.000 0.414 99 I N 0.530 121.055 120.570 -0.074 0.000 2.722 99 I HA 0.637 4.807 4.170 -0.001 0.000 0.295 99 I C -0.532 175.563 176.117 -0.038 0.000 1.161 99 I CA -0.271 60.994 61.300 -0.059 0.000 1.032 99 I CB 2.270 40.256 38.000 -0.022 0.000 1.244 99 I HN 0.903 nan 8.210 nan 0.000 0.421 100 S N 7.323 123.002 115.700 -0.035 0.000 2.536 100 S HA 0.745 5.215 4.470 -0.001 0.000 0.298 100 S C -0.877 173.721 174.600 -0.002 0.000 1.083 100 S CA -0.883 57.306 58.200 -0.019 0.000 0.995 100 S CB 1.997 65.181 63.200 -0.026 0.000 1.058 100 S HN 0.616 nan 8.310 nan 0.000 0.488 101 M N 2.348 121.952 119.600 0.006 0.000 2.259 101 M HA 0.717 5.196 4.480 -0.001 0.000 0.304 101 M C -0.580 175.727 176.300 0.012 0.000 1.019 101 M CA -0.550 54.762 55.300 0.019 0.000 0.922 101 M CB 2.023 34.637 32.600 0.025 0.000 1.600 101 M HN 1.000 nan 8.290 nan 0.000 0.433 102 A N 3.293 126.122 122.820 0.015 0.000 2.587 102 A HA 0.865 5.185 4.320 -0.001 0.000 0.293 102 A C -0.602 176.990 177.584 0.014 0.000 1.087 102 A CA -0.719 51.324 52.037 0.010 0.000 0.692 102 A CB 1.209 20.211 19.000 0.004 0.000 1.291 102 A HN 1.036 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.706 118.700 0.011 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.057 53.050 0.012 0.000 0.885 103 N CB 0.000 38.494 38.487 0.012 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667