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 2x9s_1_0 DATA FIRST_RESID 3 DATA SEQUENCE HKKGLGSTRN GRDSQAKRLG VKRYEGQVVR AGNILVRQRG TRFKPGKNVG DATA SEQUENCE MGRDFTLFAL VDGVVEFQDR GRLGRYVHVR PLA 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.328 175.328 0.000 0.000 0.993 3 H CA 0.000 56.048 56.048 0.000 0.000 1.023 3 H CB 0.000 29.762 29.762 0.000 0.000 1.292 4 K N 4.729 125.242 120.400 0.189 0.000 2.404 4 K HA 0.183 4.503 4.320 0.000 0.000 0.257 4 K C -0.712 175.800 176.600 -0.148 0.000 1.026 4 K CA -0.830 55.441 56.287 -0.027 0.000 0.951 4 K CB 0.671 33.197 32.500 0.044 0.000 1.203 4 K HN 0.289 nan 8.250 nan 0.000 0.446 5 K N 3.058 123.230 120.400 -0.379 0.000 2.310 5 K HA 0.125 4.445 4.320 0.000 0.000 0.290 5 K C 0.052 176.593 176.600 -0.098 0.000 1.077 5 K CA -0.085 56.030 56.287 -0.287 0.000 0.922 5 K CB 0.720 33.020 32.500 -0.332 0.000 1.057 5 K HN 0.914 nan 8.250 nan 0.000 0.479 6 G N 3.824 112.608 108.800 -0.027 0.000 2.614 6 G HA2 -0.034 3.926 3.960 0.000 0.000 0.229 6 G HA3 -0.034 3.926 3.960 0.000 0.000 0.229 6 G C -0.067 174.821 174.900 -0.019 0.000 1.232 6 G CA -0.025 45.070 45.100 -0.010 0.000 0.857 6 G HN 0.584 nan 8.290 nan 0.000 0.560 7 L N 0.567 121.782 121.223 -0.012 0.000 2.250 7 L HA 0.725 5.065 4.340 0.000 0.000 0.252 7 L C 1.179 178.045 176.870 -0.006 0.000 1.054 7 L CA -0.599 54.234 54.840 -0.013 0.000 0.856 7 L CB 1.919 43.969 42.059 -0.015 0.000 1.443 7 L HN 0.768 nan 8.230 nan 0.000 0.427 8 G N -0.627 108.169 108.800 -0.006 0.000 3.392 8 G HA2 0.702 4.662 3.960 0.000 0.000 0.188 8 G HA3 0.702 4.662 3.960 0.000 0.000 0.188 8 G C -0.546 174.352 174.900 -0.003 0.000 1.485 8 G CA 0.520 45.618 45.100 -0.004 0.000 0.943 8 G HN 0.741 nan 8.290 nan 0.000 0.627 9 S N -2.544 113.154 115.700 -0.003 0.000 2.654 9 S HA 0.576 5.046 4.470 0.000 0.000 0.267 9 S C -0.973 173.626 174.600 -0.002 0.000 1.151 9 S CA 0.202 58.400 58.200 -0.002 0.000 0.873 9 S CB 0.987 64.186 63.200 -0.001 0.000 1.181 9 S HN 1.489 nan 8.310 nan 0.000 0.489 10 T N -1.360 113.193 114.554 -0.002 0.000 2.893 10 T HA 0.653 5.003 4.350 0.000 0.000 0.291 10 T C 0.055 174.755 174.700 -0.001 0.000 1.028 10 T CA -1.005 61.095 62.100 -0.001 0.000 0.995 10 T CB 1.865 70.733 68.868 -0.002 0.000 1.051 10 T HN 0.681 nan 8.240 nan 0.000 0.470 11 R N 0.871 121.371 120.500 -0.000 0.000 2.320 11 R HA 0.203 4.543 4.340 0.000 0.000 0.211 11 R C 0.852 177.152 176.300 0.000 0.000 0.931 11 R CA -0.010 56.090 56.100 0.000 0.000 1.071 11 R CB -0.108 30.192 30.300 0.000 0.000 1.025 11 R HN 0.657 nan 8.270 nan 0.000 0.495 12 N N -0.852 117.847 118.700 -0.000 0.000 2.465 12 N HA 0.175 4.915 4.740 0.000 0.000 0.294 12 N C 0.833 176.343 175.510 0.000 0.000 1.333 12 N CA 0.401 53.451 53.050 -0.000 0.000 0.932 12 N CB 0.393 38.879 38.487 -0.000 0.000 1.092 12 N HN 0.064 nan 8.380 nan 0.000 0.519 13 G N -0.427 108.373 108.800 0.000 0.000 2.179 13 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 13 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 13 G C 0.152 175.052 174.900 0.001 0.000 0.990 13 G CA -0.177 44.923 45.100 0.001 0.000 0.646 13 G HN 0.395 nan 8.290 nan 0.000 0.517 14 R N -0.011 120.490 120.500 0.001 0.000 2.606 14 R HA 0.725 5.065 4.340 0.000 0.000 0.249 14 R C -0.659 175.642 176.300 0.002 0.000 1.127 14 R CA -0.105 55.996 56.100 0.002 0.000 1.133 14 R CB 0.894 31.195 30.300 0.002 0.000 1.243 14 R HN 0.208 nan 8.270 nan 0.000 0.558 15 D N -1.482 118.920 120.400 0.003 0.000 2.951 15 D HA 0.061 4.701 4.640 0.000 0.000 0.262 15 D C -1.783 174.519 176.300 0.004 0.000 1.110 15 D CA -0.195 53.806 54.000 0.003 0.000 0.724 15 D CB 1.351 42.152 40.800 0.003 0.000 1.516 15 D HN 0.284 nan 8.370 nan 0.000 0.447 16 S N 1.157 116.859 115.700 0.005 0.000 2.509 16 S HA 0.512 4.982 4.470 0.000 0.000 0.297 16 S C -0.451 174.152 174.600 0.006 0.000 1.118 16 S CA -0.418 57.786 58.200 0.006 0.000 1.074 16 S CB 1.348 64.552 63.200 0.006 0.000 1.038 16 S HN 0.441 nan 8.310 nan 0.000 0.498 17 Q N 2.299 122.103 119.800 0.007 0.000 2.394 17 Q HA 0.217 4.558 4.340 0.000 0.000 0.347 17 Q C -0.008 175.997 176.000 0.008 0.000 1.144 17 Q CA 0.834 56.641 55.803 0.007 0.000 1.050 17 Q CB 0.224 28.966 28.738 0.007 0.000 1.188 17 Q HN 0.793 nan 8.270 nan 0.000 0.406 18 A N 3.794 126.619 122.820 0.008 0.000 2.462 18 A HA 0.168 4.488 4.320 0.000 0.000 0.243 18 A C 0.174 177.764 177.584 0.012 0.000 1.076 18 A CA -0.102 51.941 52.037 0.010 0.000 0.773 18 A CB 0.375 19.381 19.000 0.010 0.000 1.010 18 A HN 0.796 nan 8.150 nan 0.000 0.493 19 K N 0.011 120.419 120.400 0.014 0.000 2.353 19 K HA 0.184 4.504 4.320 0.000 0.000 0.195 19 K C 0.164 176.774 176.600 0.017 0.000 1.031 19 K CA 0.104 56.401 56.287 0.016 0.000 1.079 19 K CB 0.299 32.810 32.500 0.019 0.000 0.857 19 K HN 0.667 nan 8.250 nan 0.000 0.535 20 R N 0.109 120.619 120.500 0.017 0.000 3.525 20 R HA -0.163 4.177 4.340 0.000 0.000 0.276 20 R C -0.814 175.498 176.300 0.020 0.000 1.116 20 R CA 0.380 56.490 56.100 0.018 0.000 0.745 20 R CB -2.815 27.493 30.300 0.014 0.000 1.185 20 R HN 0.155 nan 8.270 nan 0.000 0.454 21 L N -0.524 120.714 121.223 0.025 0.000 2.466 21 L HA 0.637 4.977 4.340 0.000 0.000 0.257 21 L C 1.402 178.293 176.870 0.035 0.000 1.189 21 L CA 0.543 55.401 54.840 0.031 0.000 0.813 21 L CB 0.768 42.848 42.059 0.035 0.000 1.118 21 L HN 0.462 nan 8.230 nan 0.000 0.471 22 G N 0.007 108.828 108.800 0.036 0.000 2.353 22 G HA2 0.059 4.019 3.960 0.000 0.000 0.424 22 G HA3 0.059 4.019 3.960 0.000 0.000 0.424 22 G C -1.412 173.476 174.900 -0.021 0.000 1.320 22 G CA -1.040 44.083 45.100 0.038 0.000 0.995 22 G HN 0.377 nan 8.290 nan 0.000 0.580 23 V N 1.501 121.388 119.914 -0.046 0.000 2.637 23 V HA 0.321 4.441 4.120 0.000 0.000 0.296 23 V C 0.959 176.894 176.094 -0.266 0.000 1.046 23 V CA 0.254 62.448 62.300 -0.175 0.000 1.066 23 V CB 1.506 33.239 31.823 -0.150 0.000 0.968 23 V HN 0.728 nan 8.190 nan 0.000 0.483 24 K N 3.155 123.384 120.400 -0.285 0.000 2.367 24 K HA 0.289 4.609 4.320 0.000 0.000 0.195 24 K C 0.369 176.738 176.600 -0.385 0.000 1.060 24 K CA 0.142 56.266 56.287 -0.272 0.000 1.022 24 K CB 0.476 32.897 32.500 -0.132 0.000 0.894 24 K HN 0.376 nan 8.250 nan 0.000 0.540 25 R N 0.264 120.509 120.500 -0.425 0.000 2.574 25 R HA 0.365 4.705 4.340 0.000 0.000 0.288 25 R C -0.803 175.313 176.300 -0.306 0.000 1.004 25 R CA -0.709 55.196 56.100 -0.325 0.000 0.895 25 R CB 0.674 30.906 30.300 -0.115 0.000 1.191 25 R HN -0.053 nan 8.270 nan 0.000 0.444 26 Y N 0.098 120.458 120.300 0.100 0.000 2.519 26 Y HA 0.273 4.823 4.550 0.000 0.000 0.324 26 Y C 1.134 177.144 175.900 0.184 0.000 1.214 26 Y CA -0.846 57.309 58.100 0.092 0.000 1.260 26 Y CB 0.898 39.322 38.460 -0.061 0.000 1.311 26 Y HN 0.478 nan 8.280 nan 0.000 0.505 27 E N 0.668 121.088 120.200 0.368 0.000 2.480 27 E HA 0.198 4.548 4.350 0.000 0.000 0.258 27 E C 0.732 177.447 176.600 0.192 0.000 0.984 27 E CA 1.138 57.742 56.400 0.341 0.000 0.930 27 E CB -0.123 29.764 29.700 0.311 0.000 0.936 27 E HN 0.884 nan 8.360 nan 0.000 0.466 28 G N 3.456 112.352 108.800 0.160 0.000 2.157 28 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 28 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 28 G C 0.086 175.042 174.900 0.093 0.000 0.982 28 G CA 0.265 45.428 45.100 0.106 0.000 0.650 28 G HN 0.584 nan 8.290 nan 0.000 0.527 29 Q N 0.366 120.230 119.800 0.107 0.000 2.256 29 Q HA 0.573 4.913 4.340 0.000 0.000 0.257 29 Q C 0.719 176.754 176.000 0.058 0.000 0.936 29 Q CA -0.506 55.346 55.803 0.082 0.000 0.903 29 Q CB 2.119 30.912 28.738 0.092 0.000 1.263 29 Q HN 0.745 nan 8.270 nan 0.000 0.440 30 V N 1.749 121.690 119.914 0.044 0.000 2.649 30 V HA 0.642 4.762 4.120 0.000 0.000 0.292 30 V C 0.030 176.140 176.094 0.026 0.000 1.055 30 V CA -0.455 61.865 62.300 0.033 0.000 1.023 30 V CB 0.694 32.534 31.823 0.028 0.000 0.992 30 V HN 0.544 nan 8.190 nan 0.000 0.480 31 V N 2.132 122.059 119.914 0.022 0.000 3.160 31 V HA 0.784 4.904 4.120 0.000 0.000 0.310 31 V C -0.396 175.711 176.094 0.021 0.000 1.181 31 V CA -1.221 61.090 62.300 0.018 0.000 1.047 31 V CB 2.172 34.003 31.823 0.014 0.000 1.068 31 V HN 1.031 nan 8.190 nan 0.000 0.441 32 R N 0.720 121.234 120.500 0.023 0.000 2.873 32 R HA 0.836 5.176 4.340 0.000 0.000 0.264 32 R C -0.130 176.194 176.300 0.041 0.000 1.026 32 R CA -0.375 55.741 56.100 0.026 0.000 1.002 32 R CB 2.003 32.315 30.300 0.020 0.000 1.174 32 R HN 1.189 nan 8.270 nan 0.000 0.488 33 A N 0.559 123.406 122.820 0.045 0.000 2.546 33 A HA 0.376 4.696 4.320 0.000 0.000 0.243 33 A C 1.153 178.785 177.584 0.080 0.000 1.063 33 A CA 1.207 53.286 52.037 0.071 0.000 0.757 33 A CB -0.607 18.427 19.000 0.058 0.000 0.991 33 A HN 0.923 nan 8.150 nan 0.000 0.503 34 G N 2.352 111.242 108.800 0.151 0.000 2.308 34 G HA2 -0.247 3.713 3.960 0.000 0.000 0.221 34 G HA3 -0.247 3.713 3.960 0.000 0.000 0.221 34 G C 0.314 175.277 174.900 0.104 0.000 1.032 34 G CA 0.136 45.297 45.100 0.100 0.000 0.623 34 G HN 0.913 nan 8.290 nan 0.000 0.506 35 N N 1.565 120.317 118.700 0.087 0.000 2.315 35 N HA 0.299 5.039 4.740 0.000 0.000 0.270 35 N C 0.551 176.118 175.510 0.095 0.000 1.329 35 N CA 0.807 53.893 53.050 0.060 0.000 0.860 35 N CB 0.390 38.898 38.487 0.035 0.000 1.095 35 N HN 0.981 nan 8.380 nan 0.000 0.487 36 I N 1.256 121.865 120.570 0.066 0.000 2.588 36 I HA 0.110 4.280 4.170 0.000 0.000 0.283 36 I C 0.352 176.477 176.117 0.013 0.000 1.119 36 I CA 0.268 61.618 61.300 0.083 0.000 1.419 36 I CB 0.553 38.583 38.000 0.049 0.000 1.394 36 I HN 0.518 nan 8.210 nan 0.000 0.562 37 L N 5.677 126.893 121.223 -0.012 0.000 2.575 37 L HA 0.431 4.771 4.340 0.000 0.000 0.228 37 L C -0.084 176.704 176.870 -0.136 0.000 1.075 37 L CA 0.068 54.852 54.840 -0.093 0.000 0.867 37 L CB 0.238 42.219 42.059 -0.129 0.000 1.097 37 L HN 0.528 nan 8.230 nan 0.000 0.485 38 V N 0.043 119.900 119.914 -0.095 0.000 2.969 38 V HA 0.439 4.559 4.120 0.000 0.000 0.304 38 V C -0.975 175.111 176.094 -0.014 0.000 1.192 38 V CA -0.780 61.458 62.300 -0.104 0.000 0.962 38 V CB 2.797 34.503 31.823 -0.195 0.000 1.045 38 V HN 0.038 nan 8.190 nan 0.000 0.428 39 R N 4.011 124.513 120.500 0.003 0.000 2.360 39 R HA 0.619 4.959 4.340 0.000 0.000 0.318 39 R C -0.804 175.533 176.300 0.061 0.000 0.950 39 R CA -0.398 55.728 56.100 0.043 0.000 0.837 39 R CB 2.081 32.399 30.300 0.029 0.000 1.165 39 R HN 0.962 nan 8.270 nan 0.000 0.458 40 Q N 1.005 120.858 119.800 0.088 0.000 2.501 40 Q HA 0.493 4.833 4.340 0.000 0.000 0.288 40 Q C -0.234 175.786 176.000 0.033 0.000 1.051 40 Q CA -1.011 54.833 55.803 0.069 0.000 0.788 40 Q CB 1.733 30.530 28.738 0.098 0.000 1.469 40 Q HN 0.081 nan 8.270 nan 0.000 0.416 41 R N 0.749 121.218 120.500 -0.051 0.000 2.064 41 R HA 0.266 4.606 4.340 0.000 0.000 0.221 41 R C 1.080 177.110 176.300 -0.450 0.000 1.136 41 R CA 1.840 57.868 56.100 -0.119 0.000 0.980 41 R CB -0.624 29.627 30.300 -0.081 0.000 0.876 41 R HN 0.776 nan 8.270 nan 0.000 0.437 42 G N -1.936 106.569 108.800 -0.492 0.000 2.773 42 G HA2 0.074 4.034 3.960 0.000 0.000 0.186 42 G HA3 0.074 4.034 3.960 0.000 0.000 0.186 42 G C -0.514 173.871 174.900 -0.858 0.000 1.411 42 G CA 0.078 44.687 45.100 -0.820 0.000 1.054 42 G HN 0.199 nan 8.290 nan 0.000 0.579 43 T N 0.052 114.328 114.554 -0.464 0.000 3.213 43 T HA 0.249 4.599 4.350 0.000 0.000 0.240 43 T C 1.670 176.299 174.700 -0.117 0.000 1.033 43 T CA -0.278 61.741 62.100 -0.135 0.000 1.087 43 T CB -0.539 68.352 68.868 0.038 0.000 1.119 43 T HN 0.398 nan 8.240 nan 0.000 0.571 44 R N 0.452 120.886 120.500 -0.110 0.000 2.211 44 R HA 0.014 4.354 4.340 0.000 0.000 0.240 44 R C -0.359 175.739 176.300 -0.336 0.000 1.144 44 R CA 1.080 57.084 56.100 -0.160 0.000 0.992 44 R CB 0.062 30.346 30.300 -0.026 0.000 0.869 44 R HN 0.393 nan 8.270 nan 0.000 0.462 45 F N -0.404 119.484 119.950 -0.104 0.000 2.578 45 F HA 0.363 4.890 4.527 0.000 0.000 0.311 45 F C -0.349 175.323 175.800 -0.213 0.000 1.094 45 F CA -1.045 56.862 58.000 -0.155 0.000 0.923 45 F CB 1.872 40.813 39.000 -0.099 0.000 1.230 45 F HN -0.414 nan 8.300 nan 0.000 0.450 46 K N 4.057 124.309 120.400 -0.247 0.000 2.159 46 K HA 0.402 4.722 4.320 0.000 0.000 0.266 46 K C -2.684 173.807 176.600 -0.181 0.000 0.975 46 K CA -1.898 54.188 56.287 -0.334 0.000 0.865 46 K CB 1.451 33.456 32.500 -0.824 0.000 1.087 46 K HN 0.198 nan 8.250 nan 0.000 0.446 47 P HA -0.025 nan 4.420 nan 0.000 0.267 47 P C -0.359 177.023 177.300 0.138 0.000 1.205 47 P CA 0.128 63.220 63.100 -0.014 0.000 0.765 47 P CB 1.171 32.841 31.700 -0.050 0.000 0.828 48 G N 3.662 112.522 108.800 0.100 0.000 3.019 48 G HA2 0.266 4.226 3.960 0.000 0.000 0.152 48 G HA3 0.266 4.226 3.960 0.000 0.000 0.152 48 G C -0.612 174.452 174.900 0.273 0.000 1.320 48 G CA -0.750 44.536 45.100 0.311 0.000 1.013 48 G HN 0.352 nan 8.290 nan 0.000 0.593 49 K N 1.800 122.456 120.400 0.426 0.000 2.395 49 K HA 0.090 4.410 4.320 0.000 0.000 0.283 49 K C -0.479 176.152 176.600 0.052 0.000 1.068 49 K CA 0.198 56.537 56.287 0.086 0.000 1.039 49 K CB 0.028 32.477 32.500 -0.084 0.000 0.924 49 K HN 0.436 nan 8.250 nan 0.000 0.468 50 N N 0.493 119.192 118.700 -0.001 0.000 2.780 50 N HA -0.153 4.587 4.740 0.000 0.000 0.247 50 N C -1.376 174.082 175.510 -0.087 0.000 1.076 50 N CA 0.553 53.583 53.050 -0.035 0.000 0.688 50 N CB -1.096 37.380 38.487 -0.018 0.000 0.957 50 N HN 0.198 nan 8.380 nan 0.000 0.551 51 V N -0.551 119.280 119.914 -0.137 0.000 2.733 51 V HA 0.795 4.915 4.120 0.000 0.000 0.306 51 V C 0.820 176.669 176.094 -0.409 0.000 1.084 51 V CA -0.454 61.683 62.300 -0.272 0.000 0.905 51 V CB 2.188 33.897 31.823 -0.190 0.000 1.010 51 V HN 0.357 nan 8.190 nan 0.000 0.424 52 G N 3.064 111.324 108.800 -0.900 0.000 2.521 52 G HA2 0.773 4.733 3.960 0.000 0.000 0.323 52 G HA3 0.773 4.733 3.960 0.000 0.000 0.323 52 G C -0.936 173.569 174.900 -0.657 0.000 1.211 52 G CA -0.687 43.834 45.100 -0.964 0.000 0.979 52 G HN 0.645 nan 8.290 nan 0.000 0.490 53 M N 1.255 120.771 119.600 -0.139 0.000 2.149 53 M HA 0.463 4.943 4.480 0.000 0.000 0.273 53 M C 0.285 176.678 176.300 0.155 0.000 0.972 53 M CA -0.498 54.836 55.300 0.057 0.000 0.984 53 M CB 1.297 33.897 32.600 -0.000 0.000 1.699 53 M HN 0.747 nan 8.290 nan 0.000 0.462 54 G N 2.984 111.917 108.800 0.221 0.000 2.611 54 G HA2 0.269 4.229 3.960 0.000 0.000 0.273 54 G HA3 0.269 4.229 3.960 0.000 0.000 0.273 54 G C 0.413 175.277 174.900 -0.060 0.000 1.305 54 G CA -0.540 44.615 45.100 0.091 0.000 1.010 54 G HN 0.923 nan 8.290 nan 0.000 0.509 55 R N -0.114 120.339 120.500 -0.079 0.000 2.103 55 R HA -0.116 4.224 4.340 0.000 0.000 0.242 55 R C 1.353 177.530 176.300 -0.204 0.000 1.142 55 R CA 1.669 57.681 56.100 -0.147 0.000 0.960 55 R CB -0.213 30.041 30.300 -0.077 0.000 0.858 55 R HN 0.669 nan 8.270 nan 0.000 0.439 56 D N -0.303 120.070 120.400 -0.046 0.000 2.413 56 D HA -0.038 4.602 4.640 0.000 0.000 0.237 56 D C -0.100 176.384 176.300 0.307 0.000 1.171 56 D CA -0.261 53.811 54.000 0.121 0.000 0.839 56 D CB -0.496 40.377 40.800 0.122 0.000 0.950 56 D HN 0.246 nan 8.370 nan 0.000 0.499 57 F N -1.254 118.723 119.950 0.044 0.000 2.825 57 F HA -0.269 4.258 4.527 0.000 0.000 0.358 57 F C 0.628 176.462 175.800 0.056 0.000 0.639 57 F CA 0.843 58.870 58.000 0.045 0.000 1.153 57 F CB -2.524 36.497 39.000 0.035 0.000 1.610 57 F HN -0.076 nan 8.300 nan 0.000 0.305 58 T N 3.191 117.864 114.554 0.199 0.000 2.946 58 T HA 0.373 4.723 4.350 0.000 0.000 0.311 58 T C 0.433 175.246 174.700 0.187 0.000 1.063 58 T CA 0.053 62.254 62.100 0.167 0.000 1.139 58 T CB 0.722 69.672 68.868 0.137 0.000 0.994 58 T HN 0.136 nan 8.240 nan 0.000 0.547 59 L N 4.489 125.786 121.223 0.122 0.000 2.296 59 L HA 0.667 5.007 4.340 0.000 0.000 0.286 59 L C -0.450 176.472 176.870 0.087 0.000 1.023 59 L CA -0.956 53.903 54.840 0.033 0.000 0.812 59 L CB 0.853 42.871 42.059 -0.068 0.000 1.223 59 L HN 0.690 nan 8.230 nan 0.000 0.421 60 F N 1.113 121.040 119.950 -0.039 0.000 2.588 60 F HA 0.878 5.405 4.527 0.000 0.000 0.314 60 F C -0.034 175.745 175.800 -0.035 0.000 1.069 60 F CA -1.224 56.752 58.000 -0.039 0.000 0.931 60 F CB 1.172 40.155 39.000 -0.028 0.000 1.260 60 F HN 0.429 nan 8.300 nan 0.000 0.465 61 A N 2.611 125.481 122.820 0.084 0.000 2.462 61 A HA 0.462 4.782 4.320 0.000 0.000 0.243 61 A C 0.327 177.961 177.584 0.084 0.000 1.076 61 A CA -0.431 51.613 52.037 0.012 0.000 0.773 61 A CB 0.244 19.266 19.000 0.036 0.000 1.010 61 A HN 1.026 nan 8.150 nan 0.000 0.493 62 L N 2.064 123.284 121.223 -0.005 0.000 2.515 62 L HA 0.162 4.502 4.340 0.000 0.000 0.223 62 L C 0.552 177.452 176.870 0.051 0.000 1.079 62 L CA 0.422 55.289 54.840 0.045 0.000 0.857 62 L CB 0.110 42.153 42.059 -0.027 0.000 1.050 62 L HN 0.726 nan 8.230 nan 0.000 0.476 63 V N -5.051 114.880 119.914 0.029 0.000 3.156 63 V HA 0.520 4.640 4.120 0.000 0.000 0.311 63 V C -1.465 174.644 176.094 0.025 0.000 1.208 63 V CA -0.997 61.318 62.300 0.026 0.000 1.063 63 V CB 2.031 33.862 31.823 0.013 0.000 1.098 63 V HN -0.147 nan 8.190 nan 0.000 0.452 64 D N 1.149 121.562 120.400 0.021 0.000 2.428 64 D HA 0.735 5.375 4.640 0.000 0.000 0.221 64 D C 0.296 176.606 176.300 0.017 0.000 1.123 64 D CA 1.034 55.045 54.000 0.020 0.000 0.869 64 D CB 0.974 41.785 40.800 0.018 0.000 1.032 64 D HN 1.153 nan 8.370 nan 0.000 0.506 65 G N 0.066 108.877 108.800 0.018 0.000 2.782 65 G HA2 0.478 4.438 3.960 0.000 0.000 0.304 65 G HA3 0.478 4.438 3.960 0.000 0.000 0.304 65 G C -1.420 173.495 174.900 0.024 0.000 1.315 65 G CA -0.522 44.590 45.100 0.019 0.000 0.791 65 G HN 0.245 nan 8.290 nan 0.000 0.519 66 V N 0.971 120.904 119.914 0.031 0.000 2.370 66 V HA 0.376 4.496 4.120 0.000 0.000 0.283 66 V C 0.520 176.646 176.094 0.054 0.000 1.023 66 V CA -0.594 61.732 62.300 0.044 0.000 0.857 66 V CB 1.176 33.028 31.823 0.048 0.000 0.985 66 V HN 0.560 nan 8.190 nan 0.000 0.443 67 V N 5.921 125.869 119.914 0.058 0.000 2.814 67 V HA 0.088 4.208 4.120 0.000 0.000 0.307 67 V C 0.420 176.588 176.094 0.123 0.000 1.089 67 V CA 0.329 62.665 62.300 0.060 0.000 1.212 67 V CB 0.374 32.244 31.823 0.078 0.000 0.912 67 V HN 1.093 nan 8.190 nan 0.000 0.497 68 E N 3.640 123.896 120.200 0.095 0.000 2.331 68 E HA 0.619 4.969 4.350 0.000 0.000 0.275 68 E C -1.785 174.885 176.600 0.116 0.000 0.895 68 E CA -0.838 55.673 56.400 0.185 0.000 0.753 68 E CB 1.763 31.562 29.700 0.165 0.000 1.216 68 E HN 0.294 nan 8.360 nan 0.000 0.434 69 F N 1.172 121.185 119.950 0.106 0.000 2.469 69 F HA 0.379 4.906 4.527 0.000 0.000 0.332 69 F C 0.023 175.911 175.800 0.147 0.000 1.103 69 F CA -0.454 57.612 58.000 0.111 0.000 0.979 69 F CB 2.304 41.379 39.000 0.126 0.000 1.137 69 F HN 0.490 nan 8.300 nan 0.000 0.463 70 Q N 3.119 123.083 119.800 0.273 0.000 2.274 70 Q HA 0.208 4.548 4.340 0.000 0.000 0.268 70 Q C -1.967 174.198 176.000 0.275 0.000 1.015 70 Q CA -0.731 55.235 55.803 0.272 0.000 0.775 70 Q CB 1.862 30.792 28.738 0.320 0.000 1.256 70 Q HN 0.600 nan 8.270 nan 0.000 0.442 71 D N 3.768 124.301 120.400 0.222 0.000 2.317 71 D HA 0.218 4.858 4.640 0.000 0.000 0.234 71 D C -0.725 175.669 176.300 0.156 0.000 1.112 71 D CA -0.221 53.882 54.000 0.173 0.000 0.840 71 D CB 0.732 41.605 40.800 0.122 0.000 1.078 71 D HN 0.539 nan 8.370 nan 0.000 0.486 72 R N 3.164 123.776 120.500 0.187 0.000 3.301 72 R HA 0.346 4.686 4.340 0.000 0.000 0.286 72 R C 1.326 177.690 176.300 0.107 0.000 1.386 72 R CA -0.474 55.719 56.100 0.154 0.000 1.607 72 R CB 0.764 31.184 30.300 0.200 0.000 1.305 72 R HN 0.662 nan 8.270 nan 0.000 0.637 73 G N 2.244 111.085 108.800 0.069 0.000 2.685 73 G HA2 -0.424 3.536 3.960 0.000 0.000 0.357 73 G HA3 -0.424 3.536 3.960 0.000 0.000 0.357 73 G C 1.082 176.002 174.900 0.034 0.000 1.272 73 G CA 0.359 45.484 45.100 0.041 0.000 0.972 73 G HN 0.450 nan 8.290 nan 0.000 0.550 74 R N 0.232 120.750 120.500 0.030 0.000 2.241 74 R HA 0.079 4.419 4.340 0.000 0.000 0.224 74 R C 2.627 178.950 176.300 0.038 0.000 1.101 74 R CA 1.072 57.186 56.100 0.023 0.000 0.995 74 R CB -0.631 29.681 30.300 0.020 0.000 0.870 74 R HN 0.580 nan 8.270 nan 0.000 0.463 75 L N -0.720 120.547 121.223 0.073 0.000 2.375 75 L HA 0.119 4.459 4.340 0.000 0.000 0.215 75 L C 1.094 178.048 176.870 0.141 0.000 1.108 75 L CA 0.578 55.494 54.840 0.127 0.000 0.830 75 L CB -0.193 41.969 42.059 0.172 0.000 0.959 75 L HN 0.332 nan 8.230 nan 0.000 0.457 76 G N 0.370 109.218 108.800 0.081 0.000 2.373 76 G HA2 -0.096 3.864 3.960 0.000 0.000 0.634 76 G HA3 -0.096 3.864 3.960 0.000 0.000 0.634 76 G C -0.966 173.905 174.900 -0.050 0.000 1.267 76 G CA -0.959 44.106 45.100 -0.059 0.000 1.008 76 G HN 0.084 nan 8.290 nan 0.000 0.497 77 R N -0.500 119.847 120.500 -0.255 0.000 2.393 77 R HA 0.627 4.967 4.340 0.000 0.000 0.310 77 R C -1.251 174.892 176.300 -0.262 0.000 0.968 77 R CA -0.528 55.487 56.100 -0.141 0.000 0.867 77 R CB 1.414 31.545 30.300 -0.281 0.000 1.124 77 R HN 0.469 nan 8.270 nan 0.000 0.450 78 Y N 0.467 120.765 120.300 -0.004 0.000 2.485 78 Y HA 0.415 4.965 4.550 0.000 0.000 0.345 78 Y C -0.111 175.518 175.900 -0.452 0.000 0.998 78 Y CA -0.974 57.002 58.100 -0.206 0.000 1.059 78 Y CB 2.098 40.360 38.460 -0.329 0.000 1.234 78 Y HN 0.173 nan 8.280 nan 0.000 0.461 79 V N 4.114 123.763 119.914 -0.442 0.000 2.378 79 V HA 0.377 4.497 4.120 0.000 0.000 0.288 79 V C -0.491 175.285 176.094 -0.530 0.000 1.016 79 V CA -0.760 61.139 62.300 -0.669 0.000 0.840 79 V CB 0.670 32.099 31.823 -0.656 0.000 0.994 79 V HN 0.741 nan 8.190 nan 0.000 0.431 80 H N 2.909 121.882 119.070 -0.162 0.000 2.710 80 H HA 0.704 5.260 4.556 0.000 0.000 0.361 80 H C -0.944 174.329 175.328 -0.093 0.000 1.175 80 H CA -0.785 55.210 56.048 -0.088 0.000 1.206 80 H CB 2.520 32.256 29.762 -0.043 0.000 1.750 80 H HN 0.368 nan 8.280 nan 0.000 0.553 81 V N 2.197 122.155 119.914 0.073 0.000 2.357 81 V HA 0.219 4.339 4.120 0.000 0.000 0.281 81 V C 0.389 176.501 176.094 0.029 0.000 1.015 81 V CA -0.803 61.512 62.300 0.024 0.000 0.827 81 V CB 1.345 33.163 31.823 -0.008 0.000 1.018 81 V HN 0.566 nan 8.190 nan 0.000 0.432 82 R N 6.080 126.601 120.500 0.035 0.000 2.267 82 R HA 0.403 4.743 4.340 0.000 0.000 0.319 82 R C -2.546 173.763 176.300 0.015 0.000 1.067 82 R CA -1.341 54.771 56.100 0.019 0.000 0.936 82 R CB 1.392 31.707 30.300 0.025 0.000 1.006 82 R HN 0.372 nan 8.270 nan 0.000 0.452 83 P HA 0.029 nan 4.420 nan 0.000 0.277 83 P C -0.228 177.078 177.300 0.009 0.000 1.276 83 P CA -0.407 62.697 63.100 0.008 0.000 0.788 83 P CB 0.517 32.219 31.700 0.003 0.000 1.114 84 L N -0.774 120.455 121.223 0.009 0.000 2.777 84 L HA 0.211 4.551 4.340 0.000 0.000 0.244 84 L C 0.997 177.870 176.870 0.006 0.000 1.235 84 L CA 0.373 55.219 54.840 0.009 0.000 1.062 84 L CB -1.821 40.244 42.059 0.010 0.000 1.340 84 L HN 0.260 nan 8.230 nan 0.000 0.439 85 A N 0.000 122.822 122.820 0.003 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 85 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486