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 1fus_1_A DATA FIRST_RESID 2 DATA SEQUENCE SATTcGSTNY SASQVRAAAN AAcQYYQNDD TAGSSTYPHT YNNYEGFDFP DATA SEQUENCE VDGPYQEFPI KSGGXVYTGG SPGADRVVIN TNcEYAGAIT HTGASGNNFV DATA SEQUENCE GcSGTN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.579 174.600 -0.035 0.000 1.055 2 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 3 A N 1.359 124.175 122.820 -0.007 0.000 2.511 3 A HA 0.585 4.970 4.320 0.108 0.000 0.242 3 A C 0.267 177.876 177.584 0.043 0.000 1.069 3 A CA 0.532 52.583 52.037 0.022 0.000 0.763 3 A CB 0.101 19.111 19.000 0.017 0.000 1.001 3 A HN 0.611 nan 8.150 nan 0.000 0.498 4 T N 0.852 115.456 114.554 0.084 0.000 2.903 4 T HA 0.627 5.042 4.350 0.108 0.000 0.299 4 T C -0.606 174.166 174.700 0.119 0.000 1.093 4 T CA -0.314 61.847 62.100 0.102 0.000 1.002 4 T CB 1.233 70.171 68.868 0.116 0.000 1.127 4 T HN 0.633 nan 8.240 nan 0.000 0.488 5 T N 2.648 117.252 114.554 0.082 0.000 2.770 5 T HA 0.458 4.873 4.350 0.108 0.000 0.283 5 T C -0.611 174.137 174.700 0.079 0.000 0.988 5 T CA -0.400 61.728 62.100 0.047 0.000 0.957 5 T CB 0.176 69.052 68.868 0.013 0.000 0.930 5 T HN 0.676 nan 8.240 nan 0.000 0.443 6 c N 4.016 122.673 118.600 0.094 0.000 2.258 6 c HA 0.764 5.399 4.570 0.108 0.000 0.321 6 c C 1.627 175.758 174.090 0.068 0.000 1.168 6 c CA 0.109 56.510 56.329 0.121 0.000 1.531 6 c CB -0.817 41.832 42.510 0.232 0.000 2.095 6 c HN 1.282 nan 8.230 nan 0.000 0.449 7 G N 3.975 112.811 108.800 0.059 0.000 2.950 7 G HA2 -0.288 3.737 3.960 0.108 0.000 0.299 7 G HA3 -0.288 3.737 3.960 0.108 0.000 0.299 7 G C 0.742 175.652 174.900 0.016 0.000 1.310 7 G CA 0.676 45.801 45.100 0.042 0.000 0.994 7 G HN 1.263 nan 8.290 nan 0.000 0.575 8 S N -0.608 115.090 115.700 -0.004 0.000 2.819 8 S HA 0.510 5.045 4.470 0.108 0.000 0.249 8 S C 0.221 174.781 174.600 -0.068 0.000 1.030 8 S CA 0.998 59.183 58.200 -0.025 0.000 1.052 8 S CB 0.928 64.117 63.200 -0.017 0.000 1.017 8 S HN 0.919 nan 8.310 nan 0.000 0.576 9 T N 4.249 118.745 114.554 -0.096 0.000 2.771 9 T HA 0.413 4.828 4.350 0.108 0.000 0.291 9 T C -0.450 174.045 174.700 -0.342 0.000 0.954 9 T CA -0.472 61.486 62.100 -0.238 0.000 1.045 9 T CB 0.544 69.237 68.868 -0.292 0.000 0.917 9 T HN 0.215 nan 8.240 nan 0.000 0.484 10 N N 2.520 121.000 118.700 -0.367 0.000 2.421 10 N HA 0.376 5.181 4.740 0.108 0.000 0.285 10 N C -1.206 174.038 175.510 -0.442 0.000 1.027 10 N CA -0.328 52.547 53.050 -0.291 0.000 0.918 10 N CB 1.209 39.613 38.487 -0.138 0.000 1.152 10 N HN 0.561 nan 8.380 nan 0.000 0.485 11 Y N -0.394 119.900 120.300 -0.011 0.000 2.409 11 Y HA 0.269 4.885 4.550 0.109 0.000 0.343 11 Y C 0.988 176.874 175.900 -0.024 0.000 0.973 11 Y CA -0.940 57.150 58.100 -0.017 0.000 1.064 11 Y CB 1.483 39.930 38.460 -0.021 0.000 1.207 11 Y HN 0.433 nan 8.280 nan 0.000 0.452 12 S N 0.874 116.653 115.700 0.132 0.000 2.645 12 S HA 0.495 5.030 4.470 0.108 0.000 0.266 12 S C 1.247 175.864 174.600 0.028 0.000 1.258 12 S CA -0.242 57.991 58.200 0.055 0.000 0.990 12 S CB 1.371 64.590 63.200 0.032 0.000 0.967 12 S HN 0.886 nan 8.310 nan 0.000 0.556 13 A N 1.586 124.400 122.820 -0.011 0.000 1.908 13 A HA -0.096 4.289 4.320 0.108 0.000 0.218 13 A C 2.467 180.008 177.584 -0.072 0.000 1.181 13 A CA 2.300 54.302 52.037 -0.058 0.000 0.627 13 A CB -1.836 17.129 19.000 -0.058 0.000 0.818 13 A HN 1.314 nan 8.150 nan 0.000 0.445 14 S N -0.317 115.360 115.700 -0.038 0.000 2.368 14 S HA -0.270 4.265 4.470 0.108 0.000 0.225 14 S C 1.958 176.540 174.600 -0.029 0.000 1.030 14 S CA 1.472 59.651 58.200 -0.034 0.000 0.999 14 S CB -0.619 62.572 63.200 -0.015 0.000 0.844 14 S HN 0.703 nan 8.310 nan 0.000 0.459 15 Q N 0.705 120.505 119.800 -0.000 0.000 2.084 15 Q HA -0.021 4.384 4.340 0.108 0.000 0.202 15 Q C 2.432 178.396 176.000 -0.062 0.000 0.978 15 Q CA 1.579 57.390 55.803 0.013 0.000 0.844 15 Q CB -0.531 28.273 28.738 0.111 0.000 0.898 15 Q HN 0.504 nan 8.270 nan 0.000 0.426 16 V N 0.900 120.752 119.914 -0.104 0.000 2.295 16 V HA -0.285 3.900 4.120 0.108 0.000 0.246 16 V C 2.316 178.291 176.094 -0.198 0.000 1.049 16 V CA 2.048 64.231 62.300 -0.195 0.000 1.024 16 V CB -0.597 31.066 31.823 -0.267 0.000 0.648 16 V HN 0.309 nan 8.190 nan 0.000 0.447 17 R N 0.242 120.630 120.500 -0.187 0.000 2.083 17 R HA -0.187 4.218 4.340 0.108 0.000 0.237 17 R C 2.326 178.575 176.300 -0.085 0.000 1.137 17 R CA 1.751 57.758 56.100 -0.154 0.000 0.951 17 R CB -0.511 29.712 30.300 -0.130 0.000 0.851 17 R HN 0.489 nan 8.270 nan 0.000 0.434 18 A N 0.584 123.372 122.820 -0.054 0.000 1.908 18 A HA -0.146 4.239 4.320 0.108 0.000 0.218 18 A C 2.354 179.943 177.584 0.009 0.000 1.181 18 A CA 1.837 53.864 52.037 -0.016 0.000 0.627 18 A CB -0.861 18.143 19.000 0.007 0.000 0.818 18 A HN 0.558 nan 8.150 nan 0.000 0.445 19 A N -0.244 122.583 122.820 0.011 0.000 1.873 19 A HA 0.187 4.572 4.320 0.108 0.000 0.215 19 A C 2.533 180.139 177.584 0.036 0.000 1.186 19 A CA 2.100 54.191 52.037 0.090 0.000 0.616 19 A CB -1.086 17.931 19.000 0.028 0.000 0.823 19 A HN 1.080 nan 8.150 nan 0.000 0.442 20 A N 0.444 123.256 122.820 -0.013 0.000 1.883 20 A HA -0.258 4.127 4.320 0.108 0.000 0.217 20 A C 1.973 179.516 177.584 -0.069 0.000 1.186 20 A CA 2.274 54.300 52.037 -0.020 0.000 0.624 20 A CB -0.858 18.158 19.000 0.025 0.000 0.822 20 A HN 0.677 nan 8.150 nan 0.000 0.444 21 N N 0.030 118.693 118.700 -0.061 0.000 2.120 21 N HA -0.069 4.736 4.740 0.108 0.000 0.188 21 N C 1.732 177.182 175.510 -0.100 0.000 1.024 21 N CA 2.031 55.041 53.050 -0.065 0.000 0.852 21 N CB -0.359 38.099 38.487 -0.050 0.000 1.003 21 N HN 0.351 nan 8.380 nan 0.000 0.424 22 A N 0.435 123.191 122.820 -0.107 0.000 1.902 22 A HA 0.021 4.406 4.320 0.108 0.000 0.217 22 A C 2.400 179.778 177.584 -0.344 0.000 1.181 22 A CA 1.919 53.870 52.037 -0.144 0.000 0.623 22 A CB -1.417 17.602 19.000 0.032 0.000 0.818 22 A HN 0.485 nan 8.150 nan 0.000 0.443 23 A N -0.908 121.531 122.820 -0.634 0.000 1.873 23 A HA -0.281 4.104 4.320 0.108 0.000 0.218 23 A C 2.449 179.915 177.584 -0.197 0.000 1.193 23 A CA 1.923 53.519 52.037 -0.735 0.000 0.629 23 A CB -1.559 17.174 19.000 -0.445 0.000 0.826 23 A HN 0.849 nan 8.150 nan 0.000 0.447 24 c N -1.030 117.505 118.600 -0.108 0.000 2.393 24 c HA -0.172 4.463 4.570 0.108 0.000 0.276 24 c C 2.874 176.990 174.090 0.043 0.000 1.215 24 c CA 1.758 58.100 56.329 0.022 0.000 1.743 24 c CB -1.324 41.183 42.510 -0.004 0.000 2.044 24 c HN 0.654 nan 8.230 nan 0.000 0.464 25 Q N -0.542 119.224 119.800 -0.056 0.000 2.061 25 Q HA -0.177 4.228 4.340 0.108 0.000 0.204 25 Q C 1.861 177.792 176.000 -0.116 0.000 0.984 25 Q CA 2.040 57.772 55.803 -0.118 0.000 0.846 25 Q CB -0.886 27.727 28.738 -0.209 0.000 0.902 25 Q HN 0.883 nan 8.270 nan 0.000 0.421 26 Y N -0.683 119.579 120.300 -0.063 0.000 2.200 26 Y HA -0.259 4.394 4.550 0.171 0.000 0.290 26 Y C 2.307 178.240 175.900 0.055 0.000 1.137 26 Y CA 1.400 59.502 58.100 0.005 0.000 1.163 26 Y CB -0.499 37.980 38.460 0.032 0.000 0.988 26 Y HN 0.171 nan 8.280 nan 0.000 0.518 27 Y N 1.276 121.648 120.300 0.120 0.000 2.128 27 Y HA -0.310 4.300 4.550 0.101 0.000 0.284 27 Y C 2.136 178.064 175.900 0.047 0.000 1.154 27 Y CA 1.878 60.025 58.100 0.077 0.000 1.149 27 Y CB -0.661 37.820 38.460 0.034 0.000 0.976 27 Y HN 0.169 nan 8.280 nan 0.000 0.505 28 Q N -0.315 119.382 119.800 -0.173 0.000 2.364 28 Q HA -0.133 4.272 4.340 0.108 0.000 0.207 28 Q C 1.222 177.120 176.000 -0.171 0.000 0.970 28 Q CA 1.022 56.673 55.803 -0.254 0.000 0.888 28 Q CB -0.112 28.569 28.738 -0.094 0.000 0.951 28 Q HN 0.567 nan 8.270 nan 0.000 0.469 29 N N 0.532 119.174 118.700 -0.097 0.000 2.280 29 N HA -0.030 4.775 4.740 0.108 0.000 0.192 29 N C -0.576 174.918 175.510 -0.027 0.000 1.109 29 N CA 0.315 53.329 53.050 -0.059 0.000 0.855 29 N CB 0.596 39.050 38.487 -0.055 0.000 0.974 29 N HN 0.122 nan 8.380 nan 0.000 0.482 30 D N 1.298 121.672 120.400 -0.043 0.000 2.837 30 D HA -0.159 4.546 4.640 0.108 0.000 0.230 30 D C -0.695 175.653 176.300 0.080 0.000 1.152 30 D CA 1.287 55.287 54.000 0.001 0.000 0.736 30 D CB -0.612 40.173 40.800 -0.024 0.000 1.084 30 D HN 0.316 nan 8.370 nan 0.000 0.429 31 D N -0.733 119.758 120.400 0.152 0.000 2.414 31 D HA 0.543 5.248 4.640 0.108 0.000 0.241 31 D C 0.582 177.080 176.300 0.329 0.000 1.008 31 D CA -0.131 54.007 54.000 0.230 0.000 1.001 31 D CB 1.652 42.606 40.800 0.258 0.000 1.277 31 D HN 0.086 nan 8.370 nan 0.000 0.538 32 T N -3.016 111.703 114.554 0.274 0.000 2.916 32 T HA 0.734 5.149 4.350 0.108 0.000 0.292 32 T C -0.430 174.276 174.700 0.010 0.000 1.055 32 T CA -1.024 61.152 62.100 0.126 0.000 1.009 32 T CB 1.554 70.489 68.868 0.112 0.000 1.118 32 T HN 0.308 nan 8.240 nan 0.000 0.497 33 A N 1.801 124.443 122.820 -0.297 0.000 2.395 33 A HA 0.642 5.027 4.320 0.108 0.000 0.286 33 A C 1.503 179.082 177.584 -0.008 0.000 1.193 33 A CA 0.353 52.262 52.037 -0.214 0.000 0.852 33 A CB -1.402 17.468 19.000 -0.216 0.000 1.118 33 A HN 2.173 nan 8.150 nan 0.000 0.524 34 G N 2.499 111.329 108.800 0.049 0.000 2.622 34 G HA2 -0.334 3.690 3.960 0.108 0.000 0.307 34 G HA3 -0.334 3.690 3.960 0.108 0.000 0.307 34 G C 1.423 176.351 174.900 0.047 0.000 1.226 34 G CA 1.486 46.604 45.100 0.030 0.000 0.997 34 G HN 2.142 nan 8.290 nan 0.000 0.551 35 S N 0.069 115.792 115.700 0.038 0.000 2.575 35 S HA 0.446 4.981 4.470 0.108 0.000 0.215 35 S C 1.317 175.950 174.600 0.056 0.000 0.966 35 S CA 1.088 59.315 58.200 0.045 0.000 0.911 35 S CB -0.269 62.952 63.200 0.035 0.000 0.780 35 S HN 2.117 nan 8.310 nan 0.000 0.514 36 S N 1.672 117.426 115.700 0.090 0.000 2.624 36 S HA 0.302 4.837 4.470 0.108 0.000 0.263 36 S C 0.948 175.571 174.600 0.038 0.000 1.287 36 S CA 0.175 58.439 58.200 0.107 0.000 0.990 36 S CB 0.729 64.132 63.200 0.339 0.000 0.950 36 S HN 0.498 nan 8.310 nan 0.000 0.561 37 T N -1.506 112.990 114.554 -0.097 0.000 3.163 37 T HA 0.274 4.689 4.350 0.108 0.000 0.252 37 T C -0.449 174.235 174.700 -0.025 0.000 1.056 37 T CA -0.306 61.752 62.100 -0.070 0.000 0.947 37 T CB -0.818 67.985 68.868 -0.109 0.000 1.016 37 T HN 0.556 nan 8.240 nan 0.000 0.554 38 Y N 2.673 123.073 120.300 0.166 0.000 2.310 38 Y HA 0.502 5.063 4.550 0.019 0.000 0.326 38 Y C -2.324 173.682 175.900 0.177 0.000 1.151 38 Y CA -3.100 55.063 58.100 0.105 0.000 1.195 38 Y CB 1.007 39.382 38.460 -0.142 0.000 1.210 38 Y HN 0.037 nan 8.280 nan 0.000 0.483 39 P HA 0.182 nan 4.420 nan 0.000 0.277 39 P C -1.128 176.341 177.300 0.282 0.000 1.240 39 P CA -0.008 63.346 63.100 0.424 0.000 0.798 39 P CB 1.149 33.035 31.700 0.309 0.000 0.979 40 H N -2.509 116.712 119.070 0.252 0.000 2.985 40 H HA 0.496 5.108 4.556 0.094 0.000 0.360 40 H C -0.623 174.804 175.328 0.165 0.000 1.221 40 H CA -0.931 55.213 56.048 0.161 0.000 1.121 40 H CB -0.322 29.484 29.762 0.074 0.000 1.854 40 H HN 0.113 nan 8.280 nan 0.000 0.551 41 T N 1.501 116.305 114.554 0.415 0.000 2.939 41 T HA -0.027 4.388 4.350 0.108 0.000 0.312 41 T C -0.831 174.136 174.700 0.444 0.000 1.064 41 T CA 0.683 62.974 62.100 0.318 0.000 1.136 41 T CB -0.382 68.611 68.868 0.207 0.000 1.035 41 T HN 0.555 nan 8.240 nan 0.000 0.538 42 Y N 2.981 123.408 120.300 0.211 0.000 2.331 42 Y HA 0.379 4.991 4.550 0.105 0.000 0.334 42 Y C -0.311 175.741 175.900 0.253 0.000 0.960 42 Y CA -1.045 57.175 58.100 0.199 0.000 1.130 42 Y CB 0.942 39.422 38.460 0.033 0.000 1.164 42 Y HN 0.639 nan 8.280 nan 0.000 0.458 43 N N 4.463 122.905 118.700 -0.429 0.000 2.426 43 N HA 0.105 4.910 4.740 0.108 0.000 0.257 43 N C -0.778 174.420 175.510 -0.519 0.000 1.002 43 N CA -0.607 52.300 53.050 -0.238 0.000 0.942 43 N CB 0.562 39.070 38.487 0.035 0.000 1.112 43 N HN 0.513 nan 8.380 nan 0.000 0.499 44 N N 2.232 120.824 118.700 -0.179 0.000 3.210 44 N HA -0.053 4.752 4.740 0.108 0.000 0.314 44 N C 0.208 175.703 175.510 -0.024 0.000 1.291 44 N CA -0.210 52.825 53.050 -0.025 0.000 1.202 44 N CB -0.221 38.440 38.487 0.290 0.000 1.475 44 N HN 0.608 nan 8.380 nan 0.000 0.554 45 Y N -1.064 119.224 120.300 -0.021 0.000 2.509 45 Y HA 0.151 4.764 4.550 0.105 0.000 0.293 45 Y C 1.159 177.052 175.900 -0.011 0.000 1.133 45 Y CA 0.670 58.768 58.100 -0.004 0.000 1.283 45 Y CB -0.129 38.330 38.460 -0.003 0.000 1.001 45 Y HN 0.231 nan 8.280 nan 0.000 0.555 46 E N 0.648 120.550 120.200 -0.496 0.000 2.371 46 E HA 0.163 4.578 4.350 0.108 0.000 0.194 46 E C 1.303 177.685 176.600 -0.363 0.000 1.012 46 E CA 0.455 56.610 56.400 -0.407 0.000 0.860 46 E CB 0.009 29.370 29.700 -0.565 0.000 0.811 46 E HN 0.656 nan 8.360 nan 0.000 0.502 47 G N 1.494 110.128 108.800 -0.278 0.000 2.203 47 G HA2 -0.249 3.776 3.960 0.108 0.000 0.231 47 G HA3 -0.249 3.776 3.960 0.108 0.000 0.231 47 G C -0.229 174.446 174.900 -0.375 0.000 1.058 47 G CA -0.527 44.426 45.100 -0.244 0.000 0.781 47 G HN 0.105 nan 8.290 nan 0.000 0.496 48 F N 0.812 120.530 119.950 -0.388 0.000 2.529 48 F HA 0.302 4.895 4.527 0.110 0.000 0.365 48 F C 0.865 176.280 175.800 -0.641 0.000 1.102 48 F CA -0.037 57.562 58.000 -0.669 0.000 1.271 48 F CB 0.697 38.889 39.000 -1.348 0.000 1.120 48 F HN 0.009 nan 8.300 nan 0.000 0.579 49 D N 4.339 124.572 120.400 -0.280 0.000 2.631 49 D HA 0.118 4.823 4.640 0.108 0.000 0.227 49 D C -0.296 175.935 176.300 -0.114 0.000 1.146 49 D CA -0.041 53.871 54.000 -0.146 0.000 1.009 49 D CB -0.500 40.256 40.800 -0.073 0.000 1.057 49 D HN 0.048 nan 8.370 nan 0.000 0.509 50 F N 1.632 121.602 119.950 0.034 0.000 2.506 50 F HA 0.161 4.753 4.527 0.109 0.000 0.351 50 F C -0.448 175.363 175.800 0.018 0.000 1.136 50 F CA -1.999 55.981 58.000 -0.034 0.000 1.298 50 F CB 0.152 39.078 39.000 -0.123 0.000 1.145 50 F HN 0.127 nan 8.300 nan 0.000 0.593 51 P HA 0.007 nan 4.420 nan 0.000 0.236 51 P C -0.249 177.126 177.300 0.125 0.000 1.177 51 P CA 0.797 63.976 63.100 0.131 0.000 0.773 51 P CB 0.133 31.892 31.700 0.098 0.000 0.878 52 V N -2.483 117.526 119.914 0.160 0.000 2.914 52 V HA 0.591 4.776 4.120 0.108 0.000 0.314 52 V C -0.802 175.420 176.094 0.213 0.000 1.084 52 V CA -1.384 60.994 62.300 0.131 0.000 0.963 52 V CB 1.905 33.768 31.823 0.067 0.000 1.025 52 V HN -0.184 nan 8.190 nan 0.000 0.432 53 D N 2.255 122.712 120.400 0.096 0.000 2.339 53 D HA 0.570 5.275 4.640 0.108 0.000 0.245 53 D C 0.708 176.852 176.300 -0.260 0.000 1.115 53 D CA 0.717 54.727 54.000 0.016 0.000 0.917 53 D CB 1.603 42.403 40.800 -0.001 0.000 1.192 53 D HN 1.019 nan 8.370 nan 0.000 0.428 54 G N 1.295 109.748 108.800 -0.579 0.000 2.508 54 G HA2 0.380 4.405 3.960 0.108 0.000 0.278 54 G HA3 0.380 4.405 3.960 0.108 0.000 0.278 54 G C -2.087 172.512 174.900 -0.501 0.000 1.389 54 G CA -0.872 43.512 45.100 -1.194 0.000 1.050 54 G HN 0.604 nan 8.290 nan 0.000 0.522 55 P HA 0.234 nan 4.420 nan 0.000 0.272 55 P C -1.429 175.548 177.300 -0.538 0.000 1.240 55 P CA -0.027 62.822 63.100 -0.419 0.000 0.791 55 P CB 0.592 32.202 31.700 -0.149 0.000 0.978 56 Y N -1.148 119.135 120.300 -0.028 0.000 2.567 56 Y HA 0.447 5.061 4.550 0.105 0.000 0.333 56 Y C 0.859 176.720 175.900 -0.066 0.000 1.106 56 Y CA -0.594 57.457 58.100 -0.081 0.000 1.157 56 Y CB 1.424 39.881 38.460 -0.004 0.000 1.277 56 Y HN 0.201 nan 8.280 nan 0.000 0.490 57 Q N 1.654 121.469 119.800 0.026 0.000 2.356 57 Q HA 0.325 4.729 4.340 0.108 0.000 0.270 57 Q C -1.196 174.747 176.000 -0.094 0.000 1.058 57 Q CA -0.853 54.924 55.803 -0.044 0.000 0.802 57 Q CB 2.978 31.594 28.738 -0.203 0.000 1.303 57 Q HN 0.878 nan 8.270 nan 0.000 0.444 58 E N 1.221 121.373 120.200 -0.081 0.000 2.244 58 E HA 0.768 5.183 4.350 0.108 0.000 0.266 58 E C -1.332 175.233 176.600 -0.059 0.000 0.914 58 E CA -0.754 55.520 56.400 -0.210 0.000 0.794 58 E CB 2.118 31.625 29.700 -0.320 0.000 1.210 58 E HN 0.335 nan 8.360 nan 0.000 0.414 59 F N 1.427 121.159 119.950 -0.363 0.000 2.628 59 F HA 0.413 5.015 4.527 0.126 0.000 0.309 59 F C -2.827 172.635 175.800 -0.564 0.000 1.108 59 F CA -2.225 55.529 58.000 -0.411 0.000 0.971 59 F CB 2.295 41.173 39.000 -0.204 0.000 1.279 59 F HN 0.353 nan 8.300 nan 0.000 0.441 60 P HA 0.327 nan 4.420 nan 0.000 0.270 60 P C -1.087 175.879 177.300 -0.557 0.000 1.223 60 P CA 0.105 62.618 63.100 -0.979 0.000 0.785 60 P CB 0.892 31.734 31.700 -1.431 0.000 0.923 61 I N 1.331 121.664 120.570 -0.395 0.000 2.533 61 I HA 0.435 4.670 4.170 0.108 0.000 0.290 61 I C -0.982 175.007 176.117 -0.213 0.000 1.056 61 I CA -0.744 60.361 61.300 -0.325 0.000 1.057 61 I CB 1.227 38.907 38.000 -0.533 0.000 1.240 61 I HN 0.294 nan 8.210 nan 0.000 0.423 62 K N 3.919 124.291 120.400 -0.048 0.000 2.508 62 K HA 0.436 4.821 4.320 0.108 0.000 0.260 62 K C -0.029 176.746 176.600 0.293 0.000 0.949 62 K CA -0.889 55.496 56.287 0.163 0.000 0.834 62 K CB 1.738 34.300 32.500 0.105 0.000 1.365 62 K HN 0.425 nan 8.250 nan 0.000 0.437 63 S N 0.712 116.606 115.700 0.324 0.000 2.382 63 S HA -0.123 4.412 4.470 0.108 0.000 0.228 63 S C 1.741 176.417 174.600 0.126 0.000 1.027 63 S CA 1.725 60.050 58.200 0.208 0.000 0.991 63 S CB -0.350 62.883 63.200 0.055 0.000 0.823 63 S HN 0.884 nan 8.310 nan 0.000 0.469 64 G N 0.464 109.325 108.800 0.101 0.000 2.679 64 G HA2 0.438 4.463 3.960 0.108 0.000 0.212 64 G HA3 0.438 4.463 3.960 0.108 0.000 0.212 64 G C 0.517 175.460 174.900 0.072 0.000 1.137 64 G CA 0.465 45.608 45.100 0.072 0.000 0.787 64 G HN 0.844 nan 8.290 nan 0.000 0.534 68 Y N 2.905 123.258 120.300 0.090 0.000 2.526 68 Y HA 0.365 4.948 4.550 0.054 0.000 0.330 68 Y C 1.384 177.347 175.900 0.104 0.000 1.156 68 Y CA 1.392 59.469 58.100 -0.037 0.000 1.419 68 Y CB 1.555 39.775 38.460 -0.401 0.000 1.250 68 Y HN 0.873 nan 8.280 nan 0.000 0.540 69 T N 1.524 115.799 114.554 -0.465 0.000 3.043 69 T HA 0.604 5.019 4.350 0.108 0.000 0.272 69 T C 0.419 174.781 174.700 -0.564 0.000 0.990 69 T CA 0.128 62.043 62.100 -0.308 0.000 0.897 69 T CB -0.015 68.807 68.868 -0.076 0.000 1.111 69 T HN 1.200 nan 8.240 nan 0.000 0.529 70 G N -0.756 107.286 108.800 -1.262 0.000 2.353 70 G HA2 0.494 4.519 3.960 0.108 0.000 0.424 70 G HA3 0.494 4.519 3.960 0.108 0.000 0.424 70 G C -0.002 174.639 174.900 -0.432 0.000 1.320 70 G CA -0.122 44.534 45.100 -0.739 0.000 0.995 70 G HN 1.655 nan 8.290 nan 0.000 0.580 71 G N -1.197 107.578 108.800 -0.042 0.000 2.615 71 G HA2 0.304 4.329 3.960 0.108 0.000 0.218 71 G HA3 0.304 4.329 3.960 0.108 0.000 0.218 71 G C 0.552 175.597 174.900 0.241 0.000 1.339 71 G CA 0.785 45.929 45.100 0.073 0.000 0.884 71 G HN 2.310 nan 8.290 nan 0.000 0.559 72 S N 1.583 117.387 115.700 0.175 0.000 2.525 72 S HA 0.444 4.979 4.470 0.108 0.000 0.285 72 S C 0.023 174.745 174.600 0.205 0.000 1.283 72 S CA 0.057 58.357 58.200 0.167 0.000 1.072 72 S CB 0.921 64.181 63.200 0.099 0.000 0.867 72 S HN 0.622 nan 8.310 nan 0.000 0.492 73 P HA 0.202 nan 4.420 nan 0.000 0.236 73 P C 0.914 178.140 177.300 -0.124 0.000 1.177 73 P CA 0.786 63.773 63.100 -0.189 0.000 0.773 73 P CB -0.563 30.908 31.700 -0.382 0.000 0.878 74 G N 0.378 109.179 108.800 0.001 0.000 2.741 74 G HA2 -0.104 3.921 3.960 0.108 0.000 0.222 74 G HA3 -0.104 3.921 3.960 0.108 0.000 0.222 74 G C 0.742 175.681 174.900 0.063 0.000 1.364 74 G CA -0.183 44.934 45.100 0.028 0.000 0.866 74 G HN 0.323 nan 8.290 nan 0.000 0.555 75 A N -0.756 122.124 122.820 0.101 0.000 2.195 75 A HA 0.441 4.826 4.320 0.108 0.000 0.210 75 A C 0.654 178.337 177.584 0.165 0.000 1.165 75 A CA 1.577 53.728 52.037 0.192 0.000 0.806 75 A CB 0.051 19.150 19.000 0.166 0.000 0.847 75 A HN 0.646 nan 8.150 nan 0.000 0.482 76 D N 0.481 120.919 120.400 0.063 0.000 2.198 76 D HA 0.573 5.278 4.640 0.108 0.000 0.247 76 D C -0.190 175.995 176.300 -0.191 0.000 1.010 76 D CA -0.175 53.817 54.000 -0.013 0.000 0.880 76 D CB 1.155 41.986 40.800 0.052 0.000 1.209 76 D HN 0.072 nan 8.370 nan 0.000 0.451 77 R N 0.230 120.563 120.500 -0.278 0.000 2.771 77 R HA 0.537 4.941 4.340 0.108 0.000 0.274 77 R C -0.639 175.417 176.300 -0.407 0.000 0.987 77 R CA -0.992 54.858 56.100 -0.416 0.000 0.908 77 R CB 1.732 31.691 30.300 -0.568 0.000 1.213 77 R HN 0.349 nan 8.270 nan 0.000 0.468 78 V N -1.210 118.503 119.914 -0.336 0.000 2.612 78 V HA 0.742 4.927 4.120 0.108 0.000 0.301 78 V C -0.068 175.786 176.094 -0.399 0.000 1.046 78 V CA -0.755 61.388 62.300 -0.260 0.000 0.946 78 V CB 1.930 33.722 31.823 -0.051 0.000 1.003 78 V HN 0.370 nan 8.190 nan 0.000 0.459 79 V N 5.676 125.257 119.914 -0.555 0.000 2.487 79 V HA 0.624 4.808 4.120 0.108 0.000 0.298 79 V C -0.065 175.671 176.094 -0.596 0.000 1.028 79 V CA -0.301 61.580 62.300 -0.699 0.000 0.860 79 V CB 1.231 32.369 31.823 -1.143 0.000 0.991 79 V HN 1.037 nan 8.190 nan 0.000 0.427 80 I N 1.890 122.245 120.570 -0.359 0.000 3.002 80 I HA 0.796 5.031 4.170 0.108 0.000 0.310 80 I C -0.385 175.649 176.117 -0.137 0.000 1.087 80 I CA -0.798 60.365 61.300 -0.229 0.000 1.017 80 I CB 2.436 40.352 38.000 -0.141 0.000 1.226 80 I HN 0.624 nan 8.210 nan 0.000 0.443 81 N N 0.391 119.024 118.700 -0.112 0.000 2.491 81 N HA 0.256 5.061 4.740 0.108 0.000 0.279 81 N C 0.742 176.123 175.510 -0.215 0.000 1.236 81 N CA -0.021 52.936 53.050 -0.155 0.000 0.982 81 N CB 0.299 38.680 38.487 -0.177 0.000 1.194 81 N HN 0.794 nan 8.380 nan 0.000 0.582 82 T N -3.637 110.786 114.554 -0.217 0.000 3.098 82 T HA -0.008 4.407 4.350 0.108 0.000 0.266 82 T C 0.409 175.140 174.700 0.051 0.000 1.145 82 T CA 0.939 62.950 62.100 -0.149 0.000 1.092 82 T CB -0.775 68.081 68.868 -0.022 0.000 0.908 82 T HN 0.596 nan 8.240 nan 0.000 0.526 83 N N -0.621 118.075 118.700 -0.006 0.000 2.230 83 N HA 0.295 5.100 4.740 0.108 0.000 0.202 83 N C -0.063 175.460 175.510 0.021 0.000 1.119 83 N CA 0.006 53.072 53.050 0.027 0.000 0.851 83 N CB 0.011 38.501 38.487 0.005 0.000 0.990 83 N HN 0.309 nan 8.380 nan 0.000 0.497 84 c N 1.095 119.693 118.600 -0.004 0.000 4.417 84 c HA -0.158 4.477 4.570 0.108 0.000 0.284 84 c C 0.045 174.135 174.090 -0.001 0.000 1.379 84 c CA 0.057 56.382 56.329 -0.007 0.000 1.918 84 c CB -2.647 39.878 42.510 0.024 0.000 1.280 84 c HN 0.481 nan 8.230 nan 0.000 0.783 85 E N -0.637 119.557 120.200 -0.010 0.000 2.289 85 E HA 0.331 4.746 4.350 0.108 0.000 0.278 85 E C -0.013 176.592 176.600 0.009 0.000 1.032 85 E CA -0.300 56.108 56.400 0.014 0.000 0.854 85 E CB 0.524 30.228 29.700 0.006 0.000 1.046 85 E HN 0.499 nan 8.360 nan 0.000 0.409 86 Y N 2.356 122.610 120.300 -0.077 0.000 2.544 86 Y HA 0.125 4.738 4.550 0.105 0.000 0.330 86 Y C 0.673 176.496 175.900 -0.127 0.000 1.136 86 Y CA 0.043 58.075 58.100 -0.114 0.000 1.417 86 Y CB 0.653 39.057 38.460 -0.093 0.000 1.229 86 Y HN 0.632 nan 8.280 nan 0.000 0.532 87 A N 4.104 126.420 122.820 -0.839 0.000 1.993 87 A HA 0.610 4.995 4.320 0.108 0.000 0.207 87 A C 0.912 177.947 177.584 -0.916 0.000 1.224 87 A CA 0.870 52.428 52.037 -0.799 0.000 0.749 87 A CB -0.354 17.989 19.000 -1.094 0.000 0.884 87 A HN 1.138 nan 8.150 nan 0.000 0.467 88 G N -2.479 105.466 108.800 -1.426 0.000 2.327 88 G HA2 0.583 4.608 3.960 0.108 0.000 0.291 88 G HA3 0.583 4.608 3.960 0.108 0.000 0.291 88 G C -1.310 173.241 174.900 -0.580 0.000 1.290 88 G CA -0.031 44.587 45.100 -0.802 0.000 0.857 88 G HN 1.267 nan 8.290 nan 0.000 0.520 89 A N -0.187 122.486 122.820 -0.246 0.000 2.356 89 A HA 0.879 5.264 4.320 0.108 0.000 0.310 89 A C -0.174 177.229 177.584 -0.301 0.000 1.075 89 A CA -0.339 51.566 52.037 -0.221 0.000 0.746 89 A CB 0.690 19.664 19.000 -0.045 0.000 1.221 89 A HN 1.914 nan 8.150 nan 0.000 0.443 90 I N -0.982 119.332 120.570 -0.428 0.000 2.892 90 I HA 0.935 5.169 4.170 0.108 0.000 0.306 90 I C -0.445 175.573 176.117 -0.165 0.000 1.078 90 I CA -0.616 60.438 61.300 -0.411 0.000 1.032 90 I CB 2.465 39.955 38.000 -0.851 0.000 1.229 90 I HN 0.504 nan 8.210 nan 0.000 0.435 91 T N 0.171 114.796 114.554 0.119 0.000 2.923 91 T HA 0.384 4.799 4.350 0.108 0.000 0.311 91 T C 0.174 175.044 174.700 0.283 0.000 1.183 91 T CA -0.366 61.869 62.100 0.225 0.000 1.020 91 T CB 1.229 70.180 68.868 0.138 0.000 1.165 91 T HN 0.727 nan 8.240 nan 0.000 0.482 92 H N 1.813 120.994 119.070 0.185 0.000 2.529 92 H HA 0.137 4.754 4.556 0.102 0.000 0.277 92 H C 0.734 176.072 175.328 0.016 0.000 0.999 92 H CA 0.699 56.718 56.048 -0.048 0.000 1.256 92 H CB 0.094 29.774 29.762 -0.137 0.000 1.402 92 H HN 0.490 nan 8.280 nan 0.000 0.566 93 T N 0.417 115.073 114.554 0.170 0.000 2.784 93 T HA 0.264 4.679 4.350 0.108 0.000 0.291 93 T C 1.193 175.950 174.700 0.095 0.000 0.942 93 T CA 0.796 62.961 62.100 0.109 0.000 1.161 93 T CB 0.386 69.308 68.868 0.090 0.000 0.885 93 T HN 0.603 nan 8.240 nan 0.000 0.534 94 G N 2.102 110.946 108.800 0.072 0.000 2.175 94 G HA2 -0.028 3.997 3.960 0.108 0.000 0.244 94 G HA3 -0.028 3.997 3.960 0.108 0.000 0.244 94 G C 0.173 175.113 174.900 0.066 0.000 0.982 94 G CA -0.154 44.982 45.100 0.061 0.000 0.641 94 G HN 1.120 nan 8.290 nan 0.000 0.527 95 A N -0.154 122.714 122.820 0.080 0.000 2.281 95 A HA 0.924 5.309 4.320 0.108 0.000 0.329 95 A C 0.584 178.200 177.584 0.053 0.000 1.122 95 A CA 0.659 52.744 52.037 0.080 0.000 0.850 95 A CB 1.144 20.211 19.000 0.113 0.000 1.207 95 A HN 1.707 nan 8.150 nan 0.000 0.495 96 S N -0.042 115.686 115.700 0.046 0.000 2.654 96 S HA 0.746 5.280 4.470 0.108 0.000 0.283 96 S C 0.908 175.523 174.600 0.026 0.000 1.180 96 S CA -0.045 58.171 58.200 0.027 0.000 1.021 96 S CB 0.901 64.114 63.200 0.023 0.000 1.018 96 S HN 2.567 nan 8.310 nan 0.000 0.532 97 G N 2.293 111.094 108.800 0.002 0.000 2.614 97 G HA2 -0.346 3.679 3.960 0.108 0.000 0.303 97 G HA3 -0.346 3.679 3.960 0.108 0.000 0.303 97 G C 0.077 174.954 174.900 -0.038 0.000 1.270 97 G CA 0.714 45.807 45.100 -0.012 0.000 0.988 97 G HN 0.848 nan 8.290 nan 0.000 0.551 98 N N 1.979 120.675 118.700 -0.006 0.000 2.276 98 N HA 0.195 5.000 4.740 0.108 0.000 0.212 98 N C 0.445 176.014 175.510 0.099 0.000 1.127 98 N CA -0.023 53.017 53.050 -0.015 0.000 0.834 98 N CB 0.137 38.634 38.487 0.017 0.000 1.014 98 N HN 0.400 nan 8.380 nan 0.000 0.491 99 N N 0.193 118.960 118.700 0.112 0.000 2.347 99 N HA 0.258 5.063 4.740 0.108 0.000 0.253 99 N C -0.591 174.909 175.510 -0.017 0.000 1.274 99 N CA 0.246 53.384 53.050 0.146 0.000 0.941 99 N CB 0.532 39.113 38.487 0.156 0.000 1.200 99 N HN -0.053 nan 8.380 nan 0.000 0.514 100 F N -0.658 119.403 119.950 0.186 0.000 2.579 100 F HA 0.481 5.068 4.527 0.099 0.000 0.324 100 F C 0.368 176.309 175.800 0.235 0.000 1.058 100 F CA -0.891 57.191 58.000 0.136 0.000 0.944 100 F CB 1.415 40.471 39.000 0.093 0.000 1.245 100 F HN 0.109 nan 8.300 nan 0.000 0.477 101 V N -0.707 119.467 119.914 0.434 0.000 3.046 101 V HA 0.973 5.158 4.120 0.108 0.000 0.316 101 V C -0.032 176.280 176.094 0.364 0.000 1.104 101 V CA -1.050 61.461 62.300 0.353 0.000 1.006 101 V CB 1.212 33.145 31.823 0.183 0.000 1.058 101 V HN 0.902 nan 8.190 nan 0.000 0.440 102 G N -0.459 108.558 108.800 0.362 0.000 2.476 102 G HA2 0.458 4.483 3.960 0.108 0.000 0.269 102 G HA3 0.458 4.483 3.960 0.108 0.000 0.269 102 G C -0.052 174.898 174.900 0.083 0.000 1.195 102 G CA -0.304 44.895 45.100 0.166 0.000 0.843 102 G HN 1.040 nan 8.290 nan 0.000 0.545 103 c N 0.263 118.873 118.600 0.018 0.000 2.563 103 c HA 0.487 5.122 4.570 0.108 0.000 0.358 103 c C 1.502 175.624 174.090 0.053 0.000 1.336 103 c CA -0.440 55.918 56.329 0.049 0.000 2.454 103 c CB 0.802 43.343 42.510 0.052 0.000 2.448 103 c HN 0.928 nan 8.230 nan 0.000 0.670 104 S N 0.646 116.382 115.700 0.059 0.000 2.563 104 S HA 0.389 4.924 4.470 0.108 0.000 0.294 104 S C 1.021 175.654 174.600 0.056 0.000 1.279 104 S CA 0.347 58.579 58.200 0.052 0.000 1.069 104 S CB -0.058 63.169 63.200 0.045 0.000 0.828 104 S HN 2.197 nan 8.310 nan 0.000 0.497 105 G N 2.526 111.357 108.800 0.051 0.000 2.213 105 G HA2 -0.200 3.824 3.960 0.108 0.000 0.236 105 G HA3 -0.200 3.824 3.960 0.108 0.000 0.236 105 G C 0.154 175.088 174.900 0.057 0.000 0.991 105 G CA 0.053 45.187 45.100 0.057 0.000 0.629 105 G HN 1.091 nan 8.290 nan 0.000 0.517 106 T N 2.370 116.952 114.554 0.047 0.000 2.770 106 T HA 0.639 5.053 4.350 0.108 0.000 0.283 106 T C -0.138 174.608 174.700 0.077 0.000 0.988 106 T CA -0.497 61.622 62.100 0.032 0.000 0.957 106 T CB 1.325 70.162 68.868 -0.051 0.000 0.930 106 T HN 0.355 nan 8.240 nan 0.000 0.443 107 N N 0.000 118.742 118.700 0.070 0.000 1.763 107 N HA 0.000 4.805 4.740 0.108 0.000 0.220 107 N CA 0.000 53.091 53.050 0.068 0.000 0.885 107 N CB 0.000 38.500 38.487 0.022 0.000 1.341 107 N HN 0.000 nan 8.380 nan 0.000 0.667