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 3dvp_1_A DATA FIRST_RESID 5 DATA SEQUENCE KAVIKNADMS EEMQQDAVDC ATQALEKYNI EPDIAAYIKK EFDKKYNPTW DATA SEQUENCE HCIVGRNFGS YVTHETRHFI YFYLGQVAIL LFKSG 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.637 176.600 0.061 0.000 0.988 5 K CA 0.000 56.309 56.287 0.037 0.000 0.838 5 K CB 0.000 32.523 32.500 0.038 0.000 1.064 6 A N 1.897 124.754 122.820 0.061 0.000 2.440 6 A HA 0.453 5.028 4.320 0.425 0.000 0.251 6 A C -0.018 177.615 177.584 0.082 0.000 1.089 6 A CA 0.189 52.284 52.037 0.097 0.000 0.779 6 A CB 0.418 19.441 19.000 0.038 0.000 1.022 6 A HN 0.001 nan 8.150 nan 0.000 0.492 7 V N 4.654 124.650 119.914 0.138 0.000 2.325 7 V HA 0.186 4.561 4.120 0.425 0.000 0.280 7 V C -0.731 175.438 176.094 0.124 0.000 1.016 7 V CA -0.373 61.989 62.300 0.103 0.000 0.818 7 V CB 0.875 32.750 31.823 0.087 0.000 1.019 7 V HN 0.696 nan 8.190 nan 0.000 0.434 8 I N 6.050 126.653 120.570 0.055 0.000 2.421 8 I HA 0.230 4.655 4.170 0.425 0.000 0.291 8 I C 1.494 177.649 176.117 0.064 0.000 1.089 8 I CA 0.341 61.668 61.300 0.045 0.000 1.354 8 I CB 0.585 38.563 38.000 -0.037 0.000 1.413 8 I HN 0.465 nan 8.210 nan 0.000 0.513 9 K N 3.431 123.882 120.400 0.086 0.000 1.991 9 K HA 0.038 4.614 4.320 0.425 0.000 0.207 9 K C 0.663 177.361 176.600 0.164 0.000 1.045 9 K CA 1.129 57.504 56.287 0.147 0.000 0.937 9 K CB -0.032 32.616 32.500 0.245 0.000 0.720 9 K HN 0.541 nan 8.250 nan 0.000 0.438 10 N N -0.930 117.878 118.700 0.179 0.000 2.329 10 N HA 0.487 5.482 4.740 0.425 0.000 0.282 10 N C -2.095 173.388 175.510 -0.046 0.000 1.198 10 N CA -0.366 52.787 53.050 0.171 0.000 0.790 10 N CB 2.207 40.906 38.487 0.354 0.000 1.579 10 N HN 0.137 nan 8.380 nan 0.000 0.475 11 A N 1.058 123.904 122.820 0.043 0.000 2.599 11 A HA 0.452 5.027 4.320 0.425 0.000 0.294 11 A C -2.074 175.635 177.584 0.208 0.000 1.055 11 A CA -0.582 51.407 52.037 -0.079 0.000 0.683 11 A CB 1.225 20.172 19.000 -0.089 0.000 1.278 11 A HN 0.608 nan 8.150 nan 0.000 0.412 12 D N 1.096 121.671 120.400 0.291 0.000 2.363 12 D HA 0.547 5.442 4.640 0.425 0.000 0.258 12 D C -0.741 175.644 176.300 0.143 0.000 1.259 12 D CA 0.130 54.284 54.000 0.258 0.000 0.921 12 D CB 0.310 41.340 40.800 0.384 0.000 1.201 12 D HN 0.794 nan 8.370 nan 0.000 0.524 13 M N 2.531 122.158 119.600 0.045 0.000 2.361 13 M HA 0.197 4.932 4.480 0.425 0.000 0.274 13 M C -1.327 174.943 176.300 -0.050 0.000 1.035 13 M CA -0.447 54.831 55.300 -0.035 0.000 0.907 13 M CB 1.494 34.088 32.600 -0.009 0.000 1.971 13 M HN 0.249 nan 8.290 nan 0.000 0.494 14 S N 2.832 118.485 115.700 -0.077 0.000 2.599 14 S HA -0.018 4.707 4.470 0.425 0.000 0.303 14 S C 0.773 175.346 174.600 -0.046 0.000 1.267 14 S CA 0.319 58.489 58.200 -0.050 0.000 1.055 14 S CB 0.680 63.851 63.200 -0.047 0.000 0.790 14 S HN 0.798 nan 8.310 nan 0.000 0.500 15 E N 2.144 122.326 120.200 -0.031 0.000 2.233 15 E HA -0.222 4.383 4.350 0.425 0.000 0.199 15 E C 1.955 178.534 176.600 -0.036 0.000 1.004 15 E CA 1.964 58.343 56.400 -0.034 0.000 0.819 15 E CB -0.207 29.480 29.700 -0.021 0.000 0.738 15 E HN 1.049 nan 8.360 nan 0.000 0.478 16 E N -0.678 119.507 120.200 -0.024 0.000 2.216 16 E HA -0.013 4.592 4.350 0.425 0.000 0.192 16 E C 2.179 178.777 176.600 -0.003 0.000 0.973 16 E CA 0.263 56.659 56.400 -0.007 0.000 0.851 16 E CB -0.381 29.328 29.700 0.014 0.000 0.804 16 E HN 0.129 nan 8.360 nan 0.000 0.477 17 M N 0.913 120.488 119.600 -0.043 0.000 2.159 17 M HA -0.190 4.545 4.480 0.425 0.000 0.263 17 M C 2.166 178.446 176.300 -0.033 0.000 1.063 17 M CA 1.672 56.902 55.300 -0.116 0.000 1.110 17 M CB 0.076 32.496 32.600 -0.300 0.000 1.374 17 M HN 0.084 nan 8.290 nan 0.000 0.411 18 Q N -0.116 119.649 119.800 -0.059 0.000 2.030 18 Q HA -0.297 4.298 4.340 0.425 0.000 0.204 18 Q C 2.136 178.053 176.000 -0.138 0.000 0.986 18 Q CA 2.164 57.896 55.803 -0.118 0.000 0.843 18 Q CB -0.369 28.283 28.738 -0.143 0.000 0.904 18 Q HN 0.551 nan 8.270 nan 0.000 0.420 19 Q N 1.300 121.048 119.800 -0.086 0.000 2.112 19 Q HA -0.237 4.358 4.340 0.425 0.000 0.206 19 Q C 1.262 177.253 176.000 -0.014 0.000 0.987 19 Q CA 2.189 57.952 55.803 -0.066 0.000 0.858 19 Q CB -0.372 28.346 28.738 -0.033 0.000 0.905 19 Q HN 0.344 nan 8.270 nan 0.000 0.420 20 D N -0.973 119.454 120.400 0.045 0.000 2.106 20 D HA -0.184 4.711 4.640 0.425 0.000 0.191 20 D C 1.679 178.118 176.300 0.231 0.000 0.997 20 D CA 1.901 55.977 54.000 0.126 0.000 0.834 20 D CB -0.356 40.544 40.800 0.166 0.000 0.956 20 D HN 0.420 nan 8.370 nan 0.000 0.448 21 A N -0.187 122.805 122.820 0.286 0.000 1.884 21 A HA -0.231 4.345 4.320 0.425 0.000 0.219 21 A C 2.478 180.093 177.584 0.051 0.000 1.197 21 A CA 2.005 54.142 52.037 0.167 0.000 0.637 21 A CB -1.080 17.860 19.000 -0.100 0.000 0.827 21 A HN 0.220 nan 8.150 nan 0.000 0.450 22 V N 0.499 120.313 119.914 -0.167 0.000 2.358 22 V HA -0.237 4.139 4.120 0.425 0.000 0.246 22 V C 2.211 178.334 176.094 0.048 0.000 1.047 22 V CA 2.247 64.468 62.300 -0.131 0.000 1.035 22 V CB -0.917 30.750 31.823 -0.260 0.000 0.658 22 V HN 0.528 nan 8.190 nan 0.000 0.452 23 D N -0.556 119.873 120.400 0.049 0.000 2.103 23 D HA -0.221 4.674 4.640 0.425 0.000 0.190 23 D C 2.201 178.576 176.300 0.125 0.000 0.997 23 D CA 1.853 55.898 54.000 0.074 0.000 0.833 23 D CB -0.874 39.966 40.800 0.068 0.000 0.961 23 D HN 0.474 nan 8.370 nan 0.000 0.447 24 C N 1.044 120.459 119.300 0.192 0.000 2.391 24 C HA -0.190 4.525 4.460 0.425 0.000 0.276 24 C C 2.858 178.003 174.990 0.258 0.000 1.217 24 C CA 1.675 60.865 59.018 0.286 0.000 1.766 24 C CB -1.108 26.857 27.740 0.375 0.000 2.046 24 C HN 0.384 nan 8.230 nan 0.000 0.475 25 A N -1.270 121.679 122.820 0.216 0.000 2.016 25 A HA -0.042 4.533 4.320 0.425 0.000 0.217 25 A C 2.209 179.852 177.584 0.099 0.000 1.162 25 A CA 2.085 54.229 52.037 0.177 0.000 0.662 25 A CB -0.849 18.334 19.000 0.305 0.000 0.812 25 A HN 0.640 nan 8.150 nan 0.000 0.450 26 T N 0.057 114.667 114.554 0.094 0.000 2.777 26 T HA -0.157 4.448 4.350 0.425 0.000 0.266 26 T C 2.038 176.728 174.700 -0.016 0.000 1.040 26 T CA 1.581 63.705 62.100 0.040 0.000 1.141 26 T CB -0.252 68.640 68.868 0.040 0.000 0.868 26 T HN 0.591 nan 8.240 nan 0.000 0.444 27 Q N 0.845 120.635 119.800 -0.017 0.000 2.030 27 Q HA -0.093 4.502 4.340 0.425 0.000 0.204 27 Q C 2.816 178.637 176.000 -0.299 0.000 0.986 27 Q CA 1.542 57.287 55.803 -0.096 0.000 0.843 27 Q CB -0.444 28.301 28.738 0.011 0.000 0.904 27 Q HN 0.563 nan 8.270 nan 0.000 0.420 28 A N 1.016 123.615 122.820 -0.369 0.000 1.903 28 A HA -0.216 4.359 4.320 0.425 0.000 0.219 28 A C 2.061 179.534 177.584 -0.185 0.000 1.191 28 A CA 1.533 53.300 52.037 -0.451 0.000 0.638 28 A CB -0.851 18.053 19.000 -0.160 0.000 0.823 28 A HN 0.333 nan 8.150 nan 0.000 0.451 29 L N -1.018 120.143 121.223 -0.103 0.000 2.217 29 L HA -0.129 4.466 4.340 0.425 0.000 0.211 29 L C 2.345 179.156 176.870 -0.099 0.000 1.107 29 L CA 1.161 55.964 54.840 -0.061 0.000 0.783 29 L CB -0.597 41.448 42.059 -0.023 0.000 0.919 29 L HN 0.472 nan 8.230 nan 0.000 0.442 30 E N 0.170 120.289 120.200 -0.135 0.000 2.338 30 E HA -0.220 4.385 4.350 0.425 0.000 0.197 30 E C 1.895 178.369 176.600 -0.209 0.000 1.007 30 E CA 0.867 57.184 56.400 -0.139 0.000 0.849 30 E CB 0.192 29.820 29.700 -0.120 0.000 0.774 30 E HN 0.357 nan 8.360 nan 0.000 0.506 31 K N -0.655 119.536 120.400 -0.348 0.000 2.424 31 K HA 0.079 4.654 4.320 0.425 0.000 0.198 31 K C -0.527 175.654 176.600 -0.699 0.000 1.190 31 K CA 0.128 56.063 56.287 -0.587 0.000 0.935 31 K CB 0.675 32.662 32.500 -0.856 0.000 1.087 31 K HN -0.097 nan 8.250 nan 0.000 0.524 32 Y N 0.381 120.613 120.300 -0.115 0.000 2.425 32 Y HA 0.311 5.089 4.550 0.381 0.000 0.344 32 Y C 0.233 176.101 175.900 -0.053 0.000 0.969 32 Y CA -1.206 56.850 58.100 -0.072 0.000 1.052 32 Y CB 1.817 40.236 38.460 -0.069 0.000 1.215 32 Y HN -0.067 nan 8.280 nan 0.000 0.451 33 N N 1.499 120.277 118.700 0.130 0.000 2.349 33 N HA 0.065 5.061 4.740 0.425 0.000 0.180 33 N C 0.032 175.579 175.510 0.060 0.000 1.024 33 N CA 0.580 53.670 53.050 0.067 0.000 0.869 33 N CB 0.414 38.927 38.487 0.045 0.000 1.022 33 N HN 0.680 nan 8.380 nan 0.000 0.433 34 I N -0.698 119.910 120.570 0.064 0.000 2.392 34 I HA 0.319 4.744 4.170 0.425 0.000 0.295 34 I C 0.406 176.527 176.117 0.008 0.000 0.985 34 I CA -0.541 60.777 61.300 0.029 0.000 1.221 34 I CB 1.913 39.925 38.000 0.020 0.000 1.366 34 I HN -0.101 nan 8.210 nan 0.000 0.467 35 E N 5.260 125.460 120.200 -0.001 0.000 2.113 35 E HA -0.199 4.407 4.350 0.425 0.000 0.210 35 E C -1.120 175.452 176.600 -0.047 0.000 1.040 35 E CA 2.777 59.165 56.400 -0.020 0.000 0.847 35 E CB -1.453 28.235 29.700 -0.020 0.000 0.755 35 E HN 0.721 nan 8.360 nan 0.000 0.459 36 P HA -0.123 nan 4.420 nan 0.000 0.216 36 P C 0.397 177.630 177.300 -0.113 0.000 1.150 36 P CA 1.415 64.473 63.100 -0.071 0.000 0.837 36 P CB 0.040 31.707 31.700 -0.056 0.000 0.786 37 D N -0.704 119.606 120.400 -0.150 0.000 2.117 37 D HA -0.088 4.807 4.640 0.425 0.000 0.198 37 D C 2.012 178.055 176.300 -0.429 0.000 0.982 37 D CA 0.911 54.704 54.000 -0.346 0.000 0.828 37 D CB -0.789 39.791 40.800 -0.365 0.000 0.967 37 D HN 0.196 nan 8.370 nan 0.000 0.464 38 I N 1.226 121.698 120.570 -0.162 0.000 2.226 38 I HA -0.250 4.175 4.170 0.425 0.000 0.245 38 I C 2.446 178.567 176.117 0.007 0.000 1.100 38 I CA 1.165 62.457 61.300 -0.014 0.000 1.374 38 I CB -0.162 37.850 38.000 0.021 0.000 1.057 38 I HN -0.071 nan 8.210 nan 0.000 0.413 39 A N 0.467 123.263 122.820 -0.041 0.000 1.873 39 A HA -0.108 4.467 4.320 0.425 0.000 0.215 39 A C 2.495 180.066 177.584 -0.022 0.000 1.186 39 A CA 1.712 53.728 52.037 -0.036 0.000 0.616 39 A CB -0.931 18.032 19.000 -0.062 0.000 0.823 39 A HN 0.409 nan 8.150 nan 0.000 0.442 40 A N -1.845 120.943 122.820 -0.053 0.000 2.015 40 A HA -0.034 4.541 4.320 0.425 0.000 0.219 40 A C 2.059 179.625 177.584 -0.029 0.000 1.163 40 A CA 1.505 53.507 52.037 -0.059 0.000 0.646 40 A CB -0.646 18.295 19.000 -0.098 0.000 0.806 40 A HN 0.772 nan 8.150 nan 0.000 0.448 41 Y N 0.325 120.548 120.300 -0.129 0.000 2.176 41 Y HA -0.080 4.533 4.550 0.105 0.000 0.291 41 Y C 1.993 177.905 175.900 0.020 0.000 1.122 41 Y CA 1.568 59.649 58.100 -0.031 0.000 1.128 41 Y CB -0.202 38.305 38.460 0.079 0.000 1.005 41 Y HN 0.218 nan 8.280 nan 0.000 0.509 42 I N 0.943 121.717 120.570 0.341 0.000 2.087 42 I HA -0.397 4.028 4.170 0.425 0.000 0.240 42 I C 2.625 178.716 176.117 -0.042 0.000 1.054 42 I CA 1.826 63.213 61.300 0.144 0.000 1.311 42 I CB -0.659 37.371 38.000 0.051 0.000 1.024 42 I HN 0.223 nan 8.210 nan 0.000 0.402 43 K N 2.016 122.378 120.400 -0.064 0.000 2.001 43 K HA -0.241 4.334 4.320 0.425 0.000 0.214 43 K C 2.012 178.588 176.600 -0.040 0.000 1.050 43 K CA 1.977 58.229 56.287 -0.059 0.000 0.934 43 K CB -0.284 32.190 32.500 -0.043 0.000 0.718 43 K HN 0.327 nan 8.250 nan 0.000 0.443 44 K N 0.392 120.747 120.400 -0.075 0.000 2.103 44 K HA -0.122 4.454 4.320 0.425 0.000 0.207 44 K C 2.025 178.552 176.600 -0.122 0.000 1.048 44 K CA 1.318 57.548 56.287 -0.095 0.000 0.930 44 K CB -0.025 32.398 32.500 -0.128 0.000 0.716 44 K HN 0.204 nan 8.250 nan 0.000 0.444 45 E N 0.272 120.377 120.200 -0.159 0.000 2.110 45 E HA -0.146 4.460 4.350 0.425 0.000 0.193 45 E C 1.919 178.452 176.600 -0.112 0.000 0.988 45 E CA 1.140 57.452 56.400 -0.146 0.000 0.804 45 E CB -0.178 29.456 29.700 -0.111 0.000 0.745 45 E HN 0.248 nan 8.360 nan 0.000 0.458 46 F N 1.886 121.632 119.950 -0.339 0.000 2.163 46 F HA -0.092 4.625 4.527 0.317 0.000 0.297 46 F C 1.986 177.593 175.800 -0.322 0.000 1.094 46 F CA 0.972 58.643 58.000 -0.548 0.000 1.290 46 F CB -0.274 37.929 39.000 -1.328 0.000 1.017 46 F HN -0.077 nan 8.300 nan 0.000 0.483 47 D N 0.032 120.463 120.400 0.052 0.000 2.182 47 D HA -0.200 4.695 4.640 0.425 0.000 0.201 47 D C 2.165 178.499 176.300 0.056 0.000 0.986 47 D CA 1.180 55.295 54.000 0.193 0.000 0.847 47 D CB -0.269 40.609 40.800 0.131 0.000 0.942 47 D HN 0.257 nan 8.370 nan 0.000 0.467 48 K N 0.621 120.992 120.400 -0.049 0.000 2.021 48 K HA -0.083 4.492 4.320 0.425 0.000 0.205 48 K C 2.050 178.546 176.600 -0.174 0.000 1.047 48 K CA 0.888 57.116 56.287 -0.098 0.000 0.943 48 K CB 0.158 32.586 32.500 -0.119 0.000 0.725 48 K HN -0.125 nan 8.250 nan 0.000 0.439 49 K N -0.823 119.388 120.400 -0.316 0.000 2.044 49 K HA -0.079 4.496 4.320 0.425 0.000 0.204 49 K C 0.783 176.988 176.600 -0.658 0.000 1.049 49 K CA 1.311 57.250 56.287 -0.580 0.000 0.945 49 K CB 0.150 32.120 32.500 -0.883 0.000 0.724 49 K HN 0.185 nan 8.250 nan 0.000 0.440 50 Y N 0.913 121.122 120.300 -0.151 0.000 2.660 50 Y HA 0.273 5.060 4.550 0.395 0.000 0.254 50 Y C -0.697 175.373 175.900 0.284 0.000 1.176 50 Y CA -1.013 57.139 58.100 0.088 0.000 1.195 50 Y CB 0.405 38.987 38.460 0.205 0.000 1.190 50 Y HN 0.027 nan 8.280 nan 0.000 0.535 51 N N -0.897 117.969 118.700 0.278 0.000 4.790 51 N HA -0.119 4.876 4.740 0.425 0.000 0.352 51 N C -3.100 172.618 175.510 0.346 0.000 1.812 51 N CA -0.138 53.053 53.050 0.234 0.000 2.823 51 N CB -0.713 37.870 38.487 0.160 0.000 0.434 51 N HN 0.010 nan 8.380 nan 0.000 0.755 52 P HA 0.208 nan 4.420 nan 0.000 0.273 52 P C -0.351 176.941 177.300 -0.014 0.000 1.250 52 P CA 0.155 63.336 63.100 0.136 0.000 0.793 52 P CB 0.455 32.186 31.700 0.053 0.000 1.011 53 T N 0.702 115.171 114.554 -0.142 0.000 2.792 53 T HA 0.419 5.024 4.350 0.425 0.000 0.280 53 T C -0.852 173.600 174.700 -0.414 0.000 0.990 53 T CA -0.207 61.792 62.100 -0.169 0.000 0.960 53 T CB 0.358 69.140 68.868 -0.143 0.000 0.939 53 T HN 0.291 nan 8.240 nan 0.000 0.439 54 W N 1.555 122.595 121.300 -0.434 0.000 2.671 54 W HA 0.588 5.560 4.660 0.520 0.000 0.360 54 W C 0.341 176.292 176.519 -0.946 0.000 1.128 54 W CA -0.649 56.383 57.345 -0.522 0.000 1.184 54 W CB 0.987 30.359 29.460 -0.146 0.000 1.415 54 W HN 0.577 nan 8.180 nan 0.000 0.604 55 H N 0.744 119.698 119.070 -0.193 0.000 2.947 55 H HA 0.430 5.244 4.556 0.430 0.000 0.354 55 H C -1.334 173.873 175.328 -0.202 0.000 1.085 55 H CA -0.863 54.979 56.048 -0.345 0.000 1.253 55 H CB 1.664 31.013 29.762 -0.688 0.000 1.757 55 H HN 0.430 nan 8.280 nan 0.000 0.523 56 C N 4.360 123.670 119.300 0.015 0.000 2.482 56 C HA 0.597 5.312 4.460 0.425 0.000 0.317 56 C C -1.161 173.817 174.990 -0.019 0.000 1.197 56 C CA -0.463 58.565 59.018 0.018 0.000 1.432 56 C CB -0.180 27.538 27.740 -0.037 0.000 2.062 56 C HN 0.603 nan 8.230 nan 0.000 0.471 57 I N 6.056 126.602 120.570 -0.041 0.000 2.389 57 I HA 0.518 4.943 4.170 0.425 0.000 0.288 57 I C -0.167 175.807 176.117 -0.238 0.000 0.999 57 I CA -0.469 60.679 61.300 -0.254 0.000 1.129 57 I CB 1.690 39.378 38.000 -0.519 0.000 1.288 57 I HN 0.407 nan 8.210 nan 0.000 0.444 58 V N 5.657 125.439 119.914 -0.220 0.000 2.407 58 V HA 0.975 5.350 4.120 0.425 0.000 0.291 58 V C 0.323 176.411 176.094 -0.010 0.000 1.018 58 V CA -0.295 61.956 62.300 -0.081 0.000 0.842 58 V CB 1.131 32.913 31.823 -0.069 0.000 0.996 58 V HN 0.944 nan 8.190 nan 0.000 0.426 59 G N 3.908 112.848 108.800 0.234 0.000 2.495 59 G HA2 0.429 4.644 3.960 0.425 0.000 0.294 59 G HA3 0.429 4.644 3.960 0.425 0.000 0.294 59 G C -0.321 174.726 174.900 0.244 0.000 1.397 59 G CA -0.743 44.506 45.100 0.249 0.000 0.790 59 G HN 0.447 nan 8.290 nan 0.000 0.486 60 R N -0.348 120.259 120.500 0.179 0.000 2.280 60 R HA 0.228 4.823 4.340 0.425 0.000 0.195 60 R C 0.293 176.673 176.300 0.132 0.000 0.935 60 R CA 0.233 56.414 56.100 0.135 0.000 1.033 60 R CB 0.370 30.733 30.300 0.105 0.000 0.964 60 R HN 0.395 nan 8.270 nan 0.000 0.489 61 N N 0.624 119.428 118.700 0.172 0.000 2.812 61 N HA 0.054 5.050 4.740 0.425 0.000 0.262 61 N C -1.746 173.892 175.510 0.213 0.000 1.241 61 N CA -0.264 52.855 53.050 0.115 0.000 0.854 61 N CB 0.861 39.407 38.487 0.097 0.000 1.506 61 N HN -0.030 nan 8.380 nan 0.000 0.576 62 F N 0.120 120.114 119.950 0.074 0.000 2.668 62 F HA 0.861 5.641 4.527 0.422 0.000 0.309 62 F C -0.240 175.588 175.800 0.046 0.000 1.117 62 F CA -0.832 57.199 58.000 0.051 0.000 0.951 62 F CB 0.958 39.982 39.000 0.040 0.000 1.323 62 F HN 0.163 nan 8.300 nan 0.000 0.451 63 G N 0.006 108.922 108.800 0.194 0.000 2.568 63 G HA2 0.707 4.922 3.960 0.425 0.000 0.313 63 G HA3 0.707 4.922 3.960 0.425 0.000 0.313 63 G C -1.556 173.472 174.900 0.213 0.000 1.227 63 G CA -0.589 44.563 45.100 0.087 0.000 0.979 63 G HN 1.407 nan 8.290 nan 0.000 0.486 64 S N -1.446 114.319 115.700 0.109 0.000 2.565 64 S HA 0.630 5.355 4.470 0.425 0.000 0.269 64 S C -2.061 172.594 174.600 0.091 0.000 1.153 64 S CA -0.774 57.490 58.200 0.106 0.000 0.835 64 S CB 1.947 65.214 63.200 0.113 0.000 1.122 64 S HN 0.973 nan 8.310 nan 0.000 0.462 65 Y N 1.842 122.092 120.300 -0.082 0.000 2.349 65 Y HA 0.596 5.403 4.550 0.428 0.000 0.324 65 Y C -0.556 175.234 175.900 -0.184 0.000 1.005 65 Y CA -0.461 57.563 58.100 -0.128 0.000 1.240 65 Y CB 1.371 39.775 38.460 -0.093 0.000 1.117 65 Y HN 1.001 nan 8.280 nan 0.000 0.463 66 V N 1.433 120.937 119.914 -0.684 0.000 3.126 66 V HA 0.791 5.166 4.120 0.425 0.000 0.314 66 V C -0.705 174.971 176.094 -0.697 0.000 1.138 66 V CA -0.748 61.148 62.300 -0.673 0.000 1.034 66 V CB 2.023 33.190 31.823 -1.093 0.000 1.075 66 V HN 0.582 nan 8.190 nan 0.000 0.442 67 T N 2.546 116.817 114.554 -0.471 0.000 2.779 67 T HA 0.739 5.344 4.350 0.425 0.000 0.280 67 T C -0.823 173.788 174.700 -0.147 0.000 0.987 67 T CA -0.102 61.801 62.100 -0.328 0.000 0.966 67 T CB 0.468 69.219 68.868 -0.195 0.000 0.933 67 T HN 1.277 nan 8.240 nan 0.000 0.442 68 H N -0.260 118.717 119.070 -0.155 0.000 2.821 68 H HA 0.626 5.439 4.556 0.429 0.000 0.373 68 H C -0.318 175.017 175.328 0.011 0.000 1.165 68 H CA -1.133 54.948 56.048 0.055 0.000 1.154 68 H CB 0.932 30.781 29.762 0.145 0.000 1.765 68 H HN 0.527 nan 8.280 nan 0.000 0.549 69 E N 1.599 121.825 120.200 0.044 0.000 2.502 69 E HA -0.051 4.554 4.350 0.425 0.000 0.261 69 E C -0.261 176.421 176.600 0.137 0.000 0.974 69 E CA 0.114 56.508 56.400 -0.010 0.000 0.936 69 E CB 0.525 30.146 29.700 -0.132 0.000 0.926 69 E HN 0.687 nan 8.360 nan 0.000 0.459 70 T N 4.252 118.841 114.554 0.057 0.000 2.905 70 T HA -0.060 4.545 4.350 0.425 0.000 0.299 70 T C 0.439 175.347 174.700 0.346 0.000 1.024 70 T CA 0.419 62.600 62.100 0.135 0.000 1.151 70 T CB 0.060 68.961 68.868 0.056 0.000 0.987 70 T HN 0.682 nan 8.240 nan 0.000 0.535 71 R N 2.200 122.889 120.500 0.316 0.000 3.804 71 R HA -0.132 4.463 4.340 0.425 0.000 0.459 71 R C -0.781 175.437 176.300 -0.136 0.000 1.009 71 R CA 1.096 57.263 56.100 0.112 0.000 1.210 71 R CB -2.442 27.868 30.300 0.018 0.000 1.860 71 R HN 0.872 nan 8.270 nan 0.000 0.526 72 H N -0.907 118.316 119.070 0.254 0.000 2.379 72 H HA 0.509 5.316 4.556 0.419 0.000 0.229 72 H C -0.851 174.617 175.328 0.233 0.000 1.423 72 H CA -0.261 55.898 56.048 0.185 0.000 1.375 72 H CB 0.285 29.992 29.762 -0.091 0.000 1.592 72 H HN 0.193 nan 8.280 nan 0.000 0.507 73 F N 1.355 121.316 119.950 0.019 0.000 2.615 73 F HA 0.599 5.384 4.527 0.430 0.000 0.312 73 F C -2.319 173.511 175.800 0.051 0.000 1.119 73 F CA -1.082 56.863 58.000 -0.091 0.000 0.979 73 F CB 1.411 39.883 39.000 -0.879 0.000 1.266 73 F HN 0.200 nan 8.300 nan 0.000 0.444 74 I N 5.823 126.133 120.570 -0.434 0.000 2.692 74 I HA 0.474 4.899 4.170 0.425 0.000 0.293 74 I C -2.391 173.547 176.117 -0.298 0.000 1.200 74 I CA -0.743 60.302 61.300 -0.424 0.000 1.036 74 I CB 1.976 39.941 38.000 -0.057 0.000 1.258 74 I HN 0.747 nan 8.210 nan 0.000 0.421 75 Y N 8.752 128.804 120.300 -0.412 0.000 2.326 75 Y HA 0.700 5.503 4.550 0.422 0.000 0.329 75 Y C -1.658 174.318 175.900 0.126 0.000 0.973 75 Y CA -1.133 56.906 58.100 -0.102 0.000 1.162 75 Y CB 1.153 39.549 38.460 -0.106 0.000 1.147 75 Y HN 0.462 nan 8.280 nan 0.000 0.456 76 F N 2.894 122.476 119.950 -0.613 0.000 2.685 76 F HA 0.668 5.425 4.527 0.383 0.000 0.315 76 F C -2.376 173.081 175.800 -0.572 0.000 1.126 76 F CA -2.147 55.568 58.000 -0.474 0.000 0.950 76 F CB 0.997 39.866 39.000 -0.218 0.000 1.360 76 F HN 0.258 nan 8.300 nan 0.000 0.469 77 Y N 1.164 121.379 120.300 -0.141 0.000 2.360 77 Y HA 0.669 5.479 4.550 0.434 0.000 0.337 77 Y C -0.676 175.230 175.900 0.010 0.000 1.039 77 Y CA -0.749 57.262 58.100 -0.149 0.000 1.109 77 Y CB 2.020 40.408 38.460 -0.121 0.000 1.201 77 Y HN 0.671 nan 8.280 nan 0.000 0.458 78 L N 4.272 125.532 121.223 0.061 0.000 2.488 78 L HA 0.639 5.234 4.340 0.425 0.000 0.250 78 L C 0.196 177.120 176.870 0.090 0.000 1.280 78 L CA 0.540 55.447 54.840 0.111 0.000 0.929 78 L CB 0.024 42.151 42.059 0.114 0.000 1.200 78 L HN 0.857 nan 8.230 nan 0.000 0.495 79 G N 1.944 110.819 108.800 0.125 0.000 2.520 79 G HA2 -0.306 3.909 3.960 0.425 0.000 0.248 79 G HA3 -0.306 3.909 3.960 0.425 0.000 0.248 79 G C 0.403 175.401 174.900 0.163 0.000 1.161 79 G CA 0.278 45.439 45.100 0.103 0.000 0.946 79 G HN 0.430 nan 8.290 nan 0.000 0.565 80 Q N -0.052 119.821 119.800 0.122 0.000 2.365 80 Q HA 0.389 4.984 4.340 0.425 0.000 0.203 80 Q C 0.443 176.555 176.000 0.186 0.000 0.929 80 Q CA 0.182 56.083 55.803 0.163 0.000 0.948 80 Q CB 0.370 29.163 28.738 0.091 0.000 1.043 80 Q HN 0.460 nan 8.270 nan 0.000 0.505 81 V N 0.567 120.543 119.914 0.104 0.000 2.472 81 V HA 0.600 4.975 4.120 0.425 0.000 0.290 81 V C -0.131 175.733 176.094 -0.383 0.000 1.037 81 V CA -0.909 61.364 62.300 -0.046 0.000 0.908 81 V CB 1.429 33.223 31.823 -0.049 0.000 0.985 81 V HN 0.076 nan 8.190 nan 0.000 0.454 82 A N 5.370 127.853 122.820 -0.562 0.000 2.303 82 A HA 0.891 5.466 4.320 0.425 0.000 0.320 82 A C -0.910 176.434 177.584 -0.400 0.000 1.192 82 A CA -0.415 51.024 52.037 -0.997 0.000 0.821 82 A CB 0.547 18.891 19.000 -1.093 0.000 1.188 82 A HN 0.691 nan 8.150 nan 0.000 0.492 83 I N 2.304 122.463 120.570 -0.685 0.000 2.406 83 I HA 0.419 4.844 4.170 0.425 0.000 0.290 83 I C -0.641 175.347 176.117 -0.214 0.000 0.999 83 I CA -0.373 60.617 61.300 -0.517 0.000 1.124 83 I CB 1.869 39.246 38.000 -1.039 0.000 1.289 83 I HN 0.563 nan 8.210 nan 0.000 0.441 84 L N 7.935 129.274 121.223 0.193 0.000 2.305 84 L HA 0.760 5.355 4.340 0.425 0.000 0.284 84 L C -1.624 175.423 176.870 0.295 0.000 1.013 84 L CA -0.521 54.546 54.840 0.379 0.000 0.819 84 L CB 1.400 43.781 42.059 0.536 0.000 1.227 84 L HN 0.558 nan 8.230 nan 0.000 0.417 85 L N 6.998 128.422 121.223 0.334 0.000 2.439 85 L HA 0.787 5.383 4.340 0.425 0.000 0.270 85 L C -1.402 175.800 176.870 0.553 0.000 0.972 85 L CA -0.259 54.753 54.840 0.287 0.000 0.836 85 L CB 1.431 43.487 42.059 -0.004 0.000 1.255 85 L HN 0.611 nan 8.230 nan 0.000 0.404 86 F N 2.204 122.447 119.950 0.488 0.000 2.711 86 F HA 0.698 5.486 4.527 0.436 0.000 0.313 86 F C -1.426 174.490 175.800 0.193 0.000 1.141 86 F CA -1.085 57.139 58.000 0.374 0.000 0.941 86 F CB 1.507 40.711 39.000 0.341 0.000 1.349 86 F HN 0.422 nan 8.300 nan 0.000 0.464 87 K N 1.514 121.814 120.400 -0.167 0.000 2.376 87 K HA 0.673 5.248 4.320 0.425 0.000 0.257 87 K C -1.601 174.976 176.600 -0.037 0.000 0.939 87 K CA -0.549 55.404 56.287 -0.557 0.000 0.809 87 K CB 1.764 33.499 32.500 -1.274 0.000 1.121 87 K HN 0.886 nan 8.250 nan 0.000 0.425 88 S N 2.742 118.486 115.700 0.074 0.000 2.572 88 S HA 0.706 5.431 4.470 0.425 0.000 0.274 88 S C -0.665 174.031 174.600 0.159 0.000 1.150 88 S CA 0.436 58.739 58.200 0.172 0.000 0.944 88 S CB 1.100 64.482 63.200 0.303 0.000 1.071 88 S HN 1.113 nan 8.310 nan 0.000 0.479 89 G N 0.000 108.827 108.800 0.045 0.000 5.446 89 G HA2 0.000 4.215 3.960 0.425 0.000 0.244 89 G HA3 0.000 4.215 3.960 0.425 0.000 0.244 89 G CA 0.000 45.117 45.100 0.029 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925