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 1fut_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 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 3 A N 1.171 123.985 122.820 -0.011 0.000 2.507 3 A HA 0.606 4.932 4.320 0.011 0.000 0.235 3 A C 0.450 178.060 177.584 0.043 0.000 1.070 3 A CA 0.779 52.828 52.037 0.020 0.000 0.768 3 A CB 0.027 19.038 19.000 0.018 0.000 1.011 3 A HN 0.988 nan 8.150 nan 0.000 0.502 4 T N -0.303 114.299 114.554 0.081 0.000 2.840 4 T HA 0.601 4.958 4.350 0.011 0.000 0.317 4 T C -1.040 173.737 174.700 0.128 0.000 1.401 4 T CA -0.266 61.892 62.100 0.097 0.000 1.028 4 T CB 1.389 70.317 68.868 0.100 0.000 1.317 4 T HN 0.747 nan 8.240 nan 0.000 0.495 5 T N 2.320 116.931 114.554 0.096 0.000 2.840 5 T HA 0.512 4.869 4.350 0.011 0.000 0.287 5 T C -0.728 174.028 174.700 0.094 0.000 0.991 5 T CA -0.406 61.738 62.100 0.073 0.000 0.964 5 T CB 0.336 69.220 68.868 0.028 0.000 0.954 5 T HN 0.728 nan 8.240 nan 0.000 0.438 6 c N 3.680 122.358 118.600 0.130 0.000 2.271 6 c HA 0.786 5.363 4.570 0.011 0.000 0.323 6 c C 1.711 175.854 174.090 0.088 0.000 1.245 6 c CA 0.182 56.591 56.329 0.133 0.000 1.548 6 c CB -0.463 42.184 42.510 0.229 0.000 2.214 6 c HN 1.276 nan 8.230 nan 0.000 0.477 7 G N 4.416 113.258 108.800 0.070 0.000 2.815 7 G HA2 -0.315 3.652 3.960 0.011 0.000 0.326 7 G HA3 -0.315 3.652 3.960 0.011 0.000 0.326 7 G C 1.010 175.927 174.900 0.028 0.000 1.191 7 G CA 0.849 45.981 45.100 0.053 0.000 0.965 7 G HN 0.821 nan 8.290 nan 0.000 0.564 8 S N 0.171 115.878 115.700 0.011 0.000 2.578 8 S HA 0.365 4.842 4.470 0.011 0.000 0.228 8 S C 0.582 175.149 174.600 -0.055 0.000 1.022 8 S CA 0.952 59.144 58.200 -0.014 0.000 0.967 8 S CB 0.938 64.130 63.200 -0.013 0.000 0.914 8 S HN 0.856 nan 8.310 nan 0.000 0.515 9 T N 4.502 119.006 114.554 -0.083 0.000 2.794 9 T HA 0.292 4.649 4.350 0.011 0.000 0.296 9 T C -0.265 174.257 174.700 -0.297 0.000 0.949 9 T CA -0.445 61.514 62.100 -0.235 0.000 1.101 9 T CB 0.344 69.024 68.868 -0.314 0.000 0.905 9 T HN 0.120 nan 8.240 nan 0.000 0.516 10 N N 3.108 121.616 118.700 -0.321 0.000 2.426 10 N HA 0.264 5.011 4.740 0.011 0.000 0.257 10 N C -1.167 174.154 175.510 -0.315 0.000 1.002 10 N CA -0.262 52.658 53.050 -0.216 0.000 0.942 10 N CB 0.762 39.182 38.487 -0.111 0.000 1.112 10 N HN 0.556 nan 8.380 nan 0.000 0.499 11 Y N -0.044 120.249 120.300 -0.011 0.000 2.352 11 Y HA 0.245 4.802 4.550 0.012 0.000 0.339 11 Y C 1.215 177.100 175.900 -0.026 0.000 0.992 11 Y CA -0.902 57.187 58.100 -0.018 0.000 1.100 11 Y CB 1.222 39.669 38.460 -0.022 0.000 1.192 11 Y HN 0.382 nan 8.280 nan 0.000 0.458 12 S N 1.040 116.813 115.700 0.122 0.000 2.624 12 S HA 0.465 4.942 4.470 0.011 0.000 0.263 12 S C 1.218 175.835 174.600 0.027 0.000 1.287 12 S CA -0.272 57.957 58.200 0.050 0.000 0.990 12 S CB 1.385 64.602 63.200 0.028 0.000 0.950 12 S HN 0.864 nan 8.310 nan 0.000 0.561 13 A N 1.395 124.207 122.820 -0.012 0.000 1.933 13 A HA -0.034 4.293 4.320 0.011 0.000 0.218 13 A C 2.478 180.017 177.584 -0.075 0.000 1.175 13 A CA 1.879 53.879 52.037 -0.061 0.000 0.628 13 A CB -1.624 17.342 19.000 -0.056 0.000 0.814 13 A HN 1.305 nan 8.150 nan 0.000 0.444 14 S N -0.580 115.097 115.700 -0.039 0.000 2.383 14 S HA -0.235 4.242 4.470 0.011 0.000 0.227 14 S C 1.978 176.558 174.600 -0.032 0.000 1.026 14 S CA 1.413 59.590 58.200 -0.038 0.000 0.981 14 S CB -0.528 62.659 63.200 -0.021 0.000 0.818 14 S HN 0.661 nan 8.310 nan 0.000 0.472 15 Q N 0.440 120.239 119.800 -0.002 0.000 2.084 15 Q HA -0.038 4.309 4.340 0.011 0.000 0.202 15 Q C 2.399 178.371 176.000 -0.046 0.000 0.978 15 Q CA 1.727 57.544 55.803 0.024 0.000 0.844 15 Q CB -0.401 28.413 28.738 0.127 0.000 0.898 15 Q HN 0.551 nan 8.270 nan 0.000 0.426 16 V N 0.926 120.781 119.914 -0.098 0.000 2.358 16 V HA -0.258 3.868 4.120 0.011 0.000 0.246 16 V C 2.131 178.085 176.094 -0.233 0.000 1.047 16 V CA 1.785 63.962 62.300 -0.205 0.000 1.035 16 V CB -0.555 31.105 31.823 -0.272 0.000 0.658 16 V HN 0.310 nan 8.190 nan 0.000 0.452 17 R N 0.747 121.120 120.500 -0.210 0.000 2.083 17 R HA -0.134 4.212 4.340 0.011 0.000 0.237 17 R C 2.492 178.727 176.300 -0.109 0.000 1.137 17 R CA 1.571 57.562 56.100 -0.181 0.000 0.951 17 R CB -0.774 29.446 30.300 -0.135 0.000 0.851 17 R HN 0.514 nan 8.270 nan 0.000 0.434 18 A N 1.545 124.323 122.820 -0.070 0.000 1.908 18 A HA -0.143 4.184 4.320 0.011 0.000 0.218 18 A C 2.430 180.008 177.584 -0.010 0.000 1.181 18 A CA 1.818 53.837 52.037 -0.030 0.000 0.627 18 A CB -0.697 18.302 19.000 -0.002 0.000 0.818 18 A HN 0.421 nan 8.150 nan 0.000 0.445 19 A N -0.262 122.555 122.820 -0.005 0.000 1.873 19 A HA 0.205 4.532 4.320 0.011 0.000 0.215 19 A C 2.528 180.106 177.584 -0.010 0.000 1.186 19 A CA 2.028 54.104 52.037 0.065 0.000 0.616 19 A CB -1.075 17.948 19.000 0.037 0.000 0.823 19 A HN 1.085 nan 8.150 nan 0.000 0.442 20 A N 0.525 123.311 122.820 -0.057 0.000 1.908 20 A HA -0.244 4.082 4.320 0.011 0.000 0.218 20 A C 1.966 179.494 177.584 -0.095 0.000 1.181 20 A CA 2.266 54.269 52.037 -0.057 0.000 0.627 20 A CB -0.794 18.171 19.000 -0.057 0.000 0.818 20 A HN 0.661 nan 8.150 nan 0.000 0.445 21 N N 0.395 119.038 118.700 -0.095 0.000 2.058 21 N HA -0.094 4.653 4.740 0.011 0.000 0.191 21 N C 1.759 177.187 175.510 -0.136 0.000 1.037 21 N CA 2.403 55.396 53.050 -0.095 0.000 0.848 21 N CB -0.496 37.947 38.487 -0.075 0.000 1.021 21 N HN 0.336 nan 8.380 nan 0.000 0.422 22 A N 0.586 123.309 122.820 -0.162 0.000 1.865 22 A HA 0.031 4.357 4.320 0.011 0.000 0.217 22 A C 2.456 179.794 177.584 -0.408 0.000 1.191 22 A CA 2.358 54.257 52.037 -0.230 0.000 0.623 22 A CB -1.563 17.398 19.000 -0.066 0.000 0.826 22 A HN 0.514 nan 8.150 nan 0.000 0.444 23 A N -0.966 121.417 122.820 -0.729 0.000 1.903 23 A HA -0.296 4.031 4.320 0.011 0.000 0.219 23 A C 2.471 179.959 177.584 -0.160 0.000 1.191 23 A CA 2.078 53.714 52.037 -0.667 0.000 0.638 23 A CB -1.575 17.168 19.000 -0.428 0.000 0.823 23 A HN 0.937 nan 8.150 nan 0.000 0.451 24 c N -1.157 117.376 118.600 -0.111 0.000 2.413 24 c HA -0.151 4.425 4.570 0.011 0.000 0.276 24 c C 2.822 176.924 174.090 0.020 0.000 1.236 24 c CA 1.681 58.013 56.329 0.006 0.000 1.735 24 c CB -1.323 41.176 42.510 -0.017 0.000 2.031 24 c HN 0.645 nan 8.230 nan 0.000 0.474 25 Q N -0.320 119.429 119.800 -0.085 0.000 2.045 25 Q HA -0.197 4.150 4.340 0.011 0.000 0.206 25 Q C 1.922 177.847 176.000 -0.125 0.000 0.991 25 Q CA 2.223 57.937 55.803 -0.147 0.000 0.851 25 Q CB -0.971 27.607 28.738 -0.267 0.000 0.911 25 Q HN 0.889 nan 8.270 nan 0.000 0.418 26 Y N -0.701 119.569 120.300 -0.051 0.000 2.145 26 Y HA -0.272 4.285 4.550 0.013 0.000 0.286 26 Y C 2.332 178.255 175.900 0.039 0.000 1.145 26 Y CA 1.425 59.530 58.100 0.008 0.000 1.148 26 Y CB -0.635 37.859 38.460 0.056 0.000 0.981 26 Y HN 0.192 nan 8.280 nan 0.000 0.507 27 Y N 1.228 121.602 120.300 0.122 0.000 2.114 27 Y HA -0.370 4.186 4.550 0.009 0.000 0.282 27 Y C 2.344 178.274 175.900 0.050 0.000 1.165 27 Y CA 2.009 60.156 58.100 0.079 0.000 1.148 27 Y CB -0.696 37.788 38.460 0.040 0.000 0.972 27 Y HN 0.177 nan 8.280 nan 0.000 0.504 28 Q N -0.196 119.527 119.800 -0.129 0.000 2.135 28 Q HA -0.195 4.152 4.340 0.011 0.000 0.204 28 Q C 1.359 177.259 176.000 -0.167 0.000 0.981 28 Q CA 1.545 57.232 55.803 -0.193 0.000 0.856 28 Q CB -0.142 28.554 28.738 -0.069 0.000 0.902 28 Q HN 0.578 nan 8.270 nan 0.000 0.425 29 N N 0.567 119.211 118.700 -0.093 0.000 2.322 29 N HA -0.056 4.691 4.740 0.011 0.000 0.194 29 N C -0.552 174.939 175.510 -0.033 0.000 1.126 29 N CA 0.329 53.345 53.050 -0.057 0.000 0.845 29 N CB 0.477 38.938 38.487 -0.043 0.000 0.976 29 N HN 0.147 nan 8.380 nan 0.000 0.475 30 D N 1.551 121.914 120.400 -0.062 0.000 2.697 30 D HA -0.155 4.492 4.640 0.011 0.000 0.238 30 D C -1.036 175.302 176.300 0.064 0.000 1.152 30 D CA 1.054 55.039 54.000 -0.025 0.000 0.666 30 D CB -0.684 40.081 40.800 -0.057 0.000 1.037 30 D HN 0.241 nan 8.370 nan 0.000 0.423 31 D N -0.552 119.934 120.400 0.144 0.000 2.419 31 D HA 0.560 5.207 4.640 0.011 0.000 0.234 31 D C 0.329 176.795 176.300 0.277 0.000 1.014 31 D CA -0.102 54.047 54.000 0.249 0.000 0.919 31 D CB 1.835 42.878 40.800 0.406 0.000 1.366 31 D HN 0.208 nan 8.370 nan 0.000 0.490 32 T N -2.586 112.079 114.554 0.185 0.000 2.903 32 T HA 0.727 5.084 4.350 0.011 0.000 0.299 32 T C -0.588 174.003 174.700 -0.181 0.000 1.093 32 T CA -0.982 61.113 62.100 -0.008 0.000 1.002 32 T CB 1.657 70.566 68.868 0.068 0.000 1.127 32 T HN 0.298 nan 8.240 nan 0.000 0.488 33 A N 1.620 124.221 122.820 -0.365 0.000 2.354 33 A HA 0.742 5.068 4.320 0.011 0.000 0.281 33 A C 1.390 178.953 177.584 -0.035 0.000 1.174 33 A CA 0.387 52.274 52.037 -0.249 0.000 0.828 33 A CB -0.998 17.890 19.000 -0.187 0.000 1.099 33 A HN 2.260 nan 8.150 nan 0.000 0.516 34 G N 2.214 111.023 108.800 0.016 0.000 2.574 34 G HA2 -0.254 3.713 3.960 0.011 0.000 0.286 34 G HA3 -0.254 3.713 3.960 0.011 0.000 0.286 34 G C 1.035 175.950 174.900 0.026 0.000 1.212 34 G CA 1.082 46.184 45.100 0.004 0.000 0.979 34 G HN 2.151 nan 8.290 nan 0.000 0.557 35 S N 0.036 115.748 115.700 0.020 0.000 2.614 35 S HA 0.562 5.038 4.470 0.011 0.000 0.230 35 S C 0.970 175.597 174.600 0.045 0.000 0.952 35 S CA 0.903 59.121 58.200 0.030 0.000 0.949 35 S CB -0.102 63.112 63.200 0.023 0.000 0.786 35 S HN 1.955 nan 8.310 nan 0.000 0.478 36 S N 1.353 117.098 115.700 0.075 0.000 2.666 36 S HA 0.488 4.965 4.470 0.011 0.000 0.279 36 S C 0.791 175.410 174.600 0.032 0.000 1.149 36 S CA 0.118 58.382 58.200 0.105 0.000 1.020 36 S CB 0.738 64.134 63.200 0.326 0.000 1.127 36 S HN 0.464 nan 8.310 nan 0.000 0.537 37 T N -2.100 112.404 114.554 -0.083 0.000 3.174 37 T HA 0.351 4.707 4.350 0.011 0.000 0.269 37 T C -0.811 173.851 174.700 -0.063 0.000 1.017 37 T CA -0.371 61.667 62.100 -0.105 0.000 0.899 37 T CB -0.794 67.959 68.868 -0.192 0.000 1.077 37 T HN 0.510 nan 8.240 nan 0.000 0.552 38 Y N 2.552 122.957 120.300 0.175 0.000 2.342 38 Y HA 0.548 5.110 4.550 0.022 0.000 0.334 38 Y C -2.428 173.612 175.900 0.233 0.000 1.067 38 Y CA -3.070 55.117 58.100 0.145 0.000 1.128 38 Y CB 1.307 39.668 38.460 -0.165 0.000 1.200 38 Y HN 0.043 nan 8.280 nan 0.000 0.464 39 P HA 0.186 nan 4.420 nan 0.000 0.277 39 P C -1.125 176.366 177.300 0.317 0.000 1.240 39 P CA 0.010 63.405 63.100 0.492 0.000 0.798 39 P CB 1.021 32.940 31.700 0.365 0.000 0.979 40 H N -2.603 116.624 119.070 0.262 0.000 2.977 40 H HA 0.518 5.082 4.556 0.012 0.000 0.350 40 H C -0.658 174.762 175.328 0.153 0.000 1.238 40 H CA -0.959 55.182 56.048 0.155 0.000 1.124 40 H CB -0.229 29.565 29.762 0.053 0.000 1.866 40 H HN 0.092 nan 8.280 nan 0.000 0.550 41 T N 1.543 116.285 114.554 0.314 0.000 2.934 41 T HA -0.029 4.327 4.350 0.011 0.000 0.306 41 T C -0.855 174.027 174.700 0.304 0.000 1.042 41 T CA 0.460 62.691 62.100 0.219 0.000 1.145 41 T CB -0.369 68.587 68.868 0.146 0.000 0.982 41 T HN 0.540 nan 8.240 nan 0.000 0.544 42 Y N 3.338 123.676 120.300 0.063 0.000 2.402 42 Y HA 0.293 4.848 4.550 0.009 0.000 0.332 42 Y C 1.000 176.911 175.900 0.019 0.000 0.960 42 Y CA -0.661 57.453 58.100 0.023 0.000 1.228 42 Y CB 0.395 38.813 38.460 -0.070 0.000 1.120 42 Y HN 0.701 nan 8.280 nan 0.000 0.491 43 N N 3.314 121.580 118.700 -0.723 0.000 2.459 43 N HA -0.155 4.592 4.740 0.011 0.000 0.181 43 N C 0.041 175.080 175.510 -0.786 0.000 1.046 43 N CA 0.651 53.245 53.050 -0.760 0.000 0.904 43 N CB -0.046 37.733 38.487 -1.180 0.000 0.964 43 N HN 0.645 nan 8.380 nan 0.000 0.444 44 N N -0.677 117.345 118.700 -1.129 0.000 2.756 44 N HA -0.216 4.531 4.740 0.011 0.000 0.248 44 N C -0.339 175.023 175.510 -0.247 0.000 1.062 44 N CA 0.282 53.090 53.050 -0.404 0.000 0.696 44 N CB -1.657 36.886 38.487 0.093 0.000 0.946 44 N HN 0.476 nan 8.380 nan 0.000 0.548 45 Y N -0.315 119.895 120.300 -0.150 0.000 2.333 45 Y HA -0.141 4.414 4.550 0.009 0.000 0.290 45 Y C 1.801 177.655 175.900 -0.076 0.000 1.144 45 Y CA 0.953 59.013 58.100 -0.066 0.000 1.228 45 Y CB 0.208 38.658 38.460 -0.017 0.000 0.985 45 Y HN 0.237 nan 8.280 nan 0.000 0.542 46 E N -0.342 119.878 120.200 0.033 0.000 2.427 46 E HA 0.062 4.419 4.350 0.011 0.000 0.196 46 E C 1.502 177.872 176.600 -0.384 0.000 1.028 46 E CA 0.708 56.989 56.400 -0.198 0.000 0.864 46 E CB -0.229 29.230 29.700 -0.402 0.000 0.813 46 E HN 0.383 nan 8.360 nan 0.000 0.514 47 G N 0.828 109.461 108.800 -0.279 0.000 2.289 47 G HA2 -0.286 3.680 3.960 0.011 0.000 0.280 47 G HA3 -0.286 3.680 3.960 0.011 0.000 0.280 47 G C -0.339 174.319 174.900 -0.403 0.000 1.089 47 G CA -0.275 44.666 45.100 -0.264 0.000 0.939 47 G HN 0.131 nan 8.290 nan 0.000 0.499 48 F N 0.289 120.009 119.950 -0.384 0.000 2.418 48 F HA 0.326 4.859 4.527 0.010 0.000 0.341 48 F C 0.983 176.386 175.800 -0.662 0.000 1.120 48 F CA -0.552 57.064 58.000 -0.641 0.000 1.232 48 F CB 0.771 39.049 39.000 -1.202 0.000 1.175 48 F HN 0.054 nan 8.300 nan 0.000 0.569 49 D N 3.639 123.894 120.400 -0.241 0.000 2.564 49 D HA 0.117 4.763 4.640 0.011 0.000 0.226 49 D C -0.307 175.936 176.300 -0.094 0.000 1.149 49 D CA -0.070 53.847 54.000 -0.138 0.000 0.994 49 D CB -0.138 40.632 40.800 -0.049 0.000 1.029 49 D HN 0.057 nan 8.370 nan 0.000 0.517 50 F N 1.355 121.300 119.950 -0.008 0.000 2.553 50 F HA 0.128 4.662 4.527 0.012 0.000 0.356 50 F C -0.739 175.048 175.800 -0.021 0.000 1.142 50 F CA -1.992 55.952 58.000 -0.095 0.000 1.322 50 F CB -0.064 38.793 39.000 -0.238 0.000 1.126 50 F HN 0.151 nan 8.300 nan 0.000 0.599 51 P HA -0.002 nan 4.420 nan 0.000 0.237 51 P C -0.429 176.935 177.300 0.107 0.000 1.178 51 P CA 0.763 63.924 63.100 0.101 0.000 0.766 51 P CB -0.062 31.674 31.700 0.061 0.000 0.876 52 V N -4.282 115.724 119.914 0.153 0.000 3.001 52 V HA 0.559 4.686 4.120 0.011 0.000 0.314 52 V C -0.544 175.699 176.094 0.248 0.000 1.099 52 V CA -1.228 61.156 62.300 0.140 0.000 0.989 52 V CB 2.143 34.014 31.823 0.078 0.000 1.040 52 V HN -0.316 nan 8.190 nan 0.000 0.434 53 D N 1.614 122.087 120.400 0.122 0.000 2.358 53 D HA 0.526 5.173 4.640 0.011 0.000 0.244 53 D C 0.529 176.696 176.300 -0.222 0.000 1.163 53 D CA 0.642 54.677 54.000 0.059 0.000 0.945 53 D CB 1.608 42.405 40.800 -0.006 0.000 1.152 53 D HN 0.992 nan 8.370 nan 0.000 0.451 54 G N -0.215 108.243 108.800 -0.570 0.000 2.531 54 G HA2 0.459 4.426 3.960 0.011 0.000 0.281 54 G HA3 0.459 4.426 3.960 0.011 0.000 0.281 54 G C -2.218 172.363 174.900 -0.532 0.000 1.382 54 G CA -0.669 43.700 45.100 -1.217 0.000 1.045 54 G HN 0.315 nan 8.290 nan 0.000 0.533 55 P HA 0.260 nan 4.420 nan 0.000 0.272 55 P C -1.448 175.493 177.300 -0.599 0.000 1.240 55 P CA -0.037 62.782 63.100 -0.469 0.000 0.791 55 P CB 0.456 32.033 31.700 -0.206 0.000 0.978 56 Y N -1.278 118.976 120.300 -0.077 0.000 2.549 56 Y HA 0.475 5.031 4.550 0.010 0.000 0.339 56 Y C 0.734 176.568 175.900 -0.110 0.000 1.053 56 Y CA -0.635 57.395 58.100 -0.117 0.000 1.105 56 Y CB 1.555 39.995 38.460 -0.033 0.000 1.258 56 Y HN 0.199 nan 8.280 nan 0.000 0.478 57 Q N 1.562 121.364 119.800 0.004 0.000 2.347 57 Q HA 0.302 4.649 4.340 0.011 0.000 0.271 57 Q C -1.227 174.721 176.000 -0.086 0.000 1.064 57 Q CA -0.866 54.910 55.803 -0.044 0.000 0.800 57 Q CB 2.995 31.643 28.738 -0.149 0.000 1.304 57 Q HN 0.867 nan 8.270 nan 0.000 0.438 58 E N 1.405 121.543 120.200 -0.103 0.000 2.214 58 E HA 0.739 5.096 4.350 0.011 0.000 0.274 58 E C -1.224 175.330 176.600 -0.077 0.000 0.977 58 E CA -0.680 55.581 56.400 -0.232 0.000 0.827 58 E CB 1.854 31.349 29.700 -0.341 0.000 1.130 58 E HN 0.359 nan 8.360 nan 0.000 0.394 59 F N 1.641 121.374 119.950 -0.360 0.000 2.628 59 F HA 0.408 4.939 4.527 0.006 0.000 0.309 59 F C -2.815 172.659 175.800 -0.543 0.000 1.108 59 F CA -2.333 55.425 58.000 -0.404 0.000 0.971 59 F CB 2.332 41.226 39.000 -0.176 0.000 1.279 59 F HN 0.356 nan 8.300 nan 0.000 0.441 60 P HA 0.317 nan 4.420 nan 0.000 0.272 60 P C -1.028 175.995 177.300 -0.462 0.000 1.223 60 P CA 0.082 62.652 63.100 -0.884 0.000 0.784 60 P CB 0.973 31.867 31.700 -1.342 0.000 0.923 61 I N 1.740 122.111 120.570 -0.333 0.000 2.608 61 I HA 0.556 4.732 4.170 0.011 0.000 0.295 61 I C -0.860 175.164 176.117 -0.156 0.000 1.049 61 I CA -0.905 60.232 61.300 -0.271 0.000 1.063 61 I CB 1.598 39.302 38.000 -0.492 0.000 1.248 61 I HN 0.436 nan 8.210 nan 0.000 0.424 62 K N 3.466 123.878 120.400 0.021 0.000 2.578 62 K HA 0.520 4.846 4.320 0.011 0.000 0.287 62 K C -1.356 175.435 176.600 0.318 0.000 1.010 62 K CA -0.877 55.546 56.287 0.228 0.000 0.889 62 K CB 1.412 33.995 32.500 0.139 0.000 1.514 62 K HN 0.419 nan 8.250 nan 0.000 0.424 63 S N -0.533 115.322 115.700 0.258 0.000 2.614 63 S HA 0.462 4.939 4.470 0.011 0.000 0.265 63 S C 0.993 175.656 174.600 0.106 0.000 1.303 63 S CA 0.358 58.647 58.200 0.148 0.000 1.000 63 S CB 0.721 63.945 63.200 0.041 0.000 0.935 63 S HN 1.157 nan 8.310 nan 0.000 0.551 64 G N -0.287 108.559 108.800 0.076 0.000 2.162 64 G HA2 0.164 4.131 3.960 0.011 0.000 0.260 64 G HA3 0.164 4.131 3.960 0.011 0.000 0.260 64 G C 0.588 175.526 174.900 0.063 0.000 0.976 64 G CA 0.132 45.267 45.100 0.059 0.000 0.655 64 G HN 1.758 nan 8.290 nan 0.000 0.533 68 Y N 3.161 123.511 120.300 0.083 0.000 2.904 68 Y HA 0.123 4.677 4.550 0.006 0.000 0.336 68 Y C 1.212 177.144 175.900 0.053 0.000 1.263 68 Y CA 1.919 59.996 58.100 -0.038 0.000 1.547 68 Y CB 1.096 39.359 38.460 -0.329 0.000 1.272 68 Y HN 0.784 nan 8.280 nan 0.000 0.596 69 T N 3.564 117.715 114.554 -0.672 0.000 3.016 69 T HA 0.456 4.813 4.350 0.011 0.000 0.271 69 T C 0.089 174.422 174.700 -0.612 0.000 0.968 69 T CA 0.260 62.107 62.100 -0.422 0.000 0.891 69 T CB 0.381 69.159 68.868 -0.150 0.000 1.149 69 T HN 1.115 nan 8.240 nan 0.000 0.524 70 G N -0.440 107.667 108.800 -1.155 0.000 2.359 70 G HA2 0.490 4.457 3.960 0.011 0.000 0.314 70 G HA3 0.490 4.457 3.960 0.011 0.000 0.314 70 G C -0.109 174.610 174.900 -0.301 0.000 1.364 70 G CA -0.211 44.545 45.100 -0.574 0.000 0.978 70 G HN 0.903 nan 8.290 nan 0.000 0.615 71 G N -0.968 107.844 108.800 0.020 0.000 2.568 71 G HA2 0.260 4.227 3.960 0.011 0.000 0.222 71 G HA3 0.260 4.227 3.960 0.011 0.000 0.222 71 G C 0.608 175.650 174.900 0.238 0.000 1.321 71 G CA 0.702 45.859 45.100 0.094 0.000 0.893 71 G HN 2.232 nan 8.290 nan 0.000 0.569 72 S N 1.984 117.789 115.700 0.176 0.000 2.515 72 S HA 0.440 4.917 4.470 0.011 0.000 0.285 72 S C 0.083 174.819 174.600 0.227 0.000 1.265 72 S CA 0.053 58.356 58.200 0.172 0.000 1.079 72 S CB 0.888 64.149 63.200 0.102 0.000 0.877 72 S HN 0.618 nan 8.310 nan 0.000 0.493 73 P HA 0.208 nan 4.420 nan 0.000 0.231 73 P C 0.880 178.137 177.300 -0.072 0.000 1.168 73 P CA 0.825 63.846 63.100 -0.131 0.000 0.779 73 P CB -0.450 31.032 31.700 -0.362 0.000 0.844 74 G N 0.205 109.026 108.800 0.035 0.000 2.681 74 G HA2 -0.098 3.869 3.960 0.011 0.000 0.220 74 G HA3 -0.098 3.869 3.960 0.011 0.000 0.220 74 G C 0.837 175.794 174.900 0.095 0.000 1.353 74 G CA -0.071 45.063 45.100 0.057 0.000 0.872 74 G HN 0.331 nan 8.290 nan 0.000 0.557 75 A N -0.905 121.988 122.820 0.122 0.000 2.030 75 A HA 0.379 4.706 4.320 0.011 0.000 0.215 75 A C 0.839 178.530 177.584 0.177 0.000 1.164 75 A CA 1.848 54.005 52.037 0.199 0.000 0.697 75 A CB -0.084 19.012 19.000 0.159 0.000 0.827 75 A HN 0.707 nan 8.150 nan 0.000 0.457 76 D N 0.375 120.826 120.400 0.085 0.000 2.193 76 D HA 0.568 5.215 4.640 0.011 0.000 0.249 76 D C -0.142 176.061 176.300 -0.160 0.000 1.034 76 D CA -0.101 53.892 54.000 -0.011 0.000 0.902 76 D CB 1.027 41.845 40.800 0.030 0.000 1.182 76 D HN 0.053 nan 8.370 nan 0.000 0.436 77 R N 0.126 120.478 120.500 -0.248 0.000 2.707 77 R HA 0.483 4.830 4.340 0.011 0.000 0.272 77 R C -0.853 175.222 176.300 -0.374 0.000 1.011 77 R CA -0.928 54.950 56.100 -0.370 0.000 0.893 77 R CB 1.783 31.787 30.300 -0.492 0.000 1.233 77 R HN 0.356 nan 8.270 nan 0.000 0.464 78 V N -1.048 118.679 119.914 -0.311 0.000 2.547 78 V HA 0.781 4.908 4.120 0.011 0.000 0.299 78 V C -0.023 175.863 176.094 -0.346 0.000 1.040 78 V CA -0.804 61.358 62.300 -0.230 0.000 0.913 78 V CB 1.921 33.714 31.823 -0.051 0.000 0.992 78 V HN 0.371 nan 8.190 nan 0.000 0.449 79 V N 5.478 125.101 119.914 -0.484 0.000 2.540 79 V HA 0.664 4.791 4.120 0.011 0.000 0.302 79 V C -0.107 175.660 176.094 -0.545 0.000 1.035 79 V CA -0.350 61.570 62.300 -0.633 0.000 0.873 79 V CB 1.355 32.547 31.823 -1.051 0.000 0.992 79 V HN 1.065 nan 8.190 nan 0.000 0.428 80 I N 1.562 121.935 120.570 -0.328 0.000 3.108 80 I HA 0.807 4.984 4.170 0.011 0.000 0.312 80 I C -0.569 175.484 176.117 -0.107 0.000 1.095 80 I CA -0.781 60.400 61.300 -0.198 0.000 1.000 80 I CB 2.538 40.475 38.000 -0.106 0.000 1.229 80 I HN 0.644 nan 8.210 nan 0.000 0.454 81 N N 0.093 118.744 118.700 -0.081 0.000 2.530 81 N HA 0.258 5.004 4.740 0.011 0.000 0.283 81 N C 0.625 175.998 175.510 -0.229 0.000 1.238 81 N CA -0.114 52.858 53.050 -0.130 0.000 0.971 81 N CB 0.369 38.774 38.487 -0.136 0.000 1.195 81 N HN 0.782 nan 8.380 nan 0.000 0.583 82 T N -3.533 110.850 114.554 -0.286 0.000 3.155 82 T HA 0.023 4.379 4.350 0.011 0.000 0.264 82 T C 0.272 174.953 174.700 -0.031 0.000 1.160 82 T CA 0.510 62.434 62.100 -0.293 0.000 1.075 82 T CB -0.554 68.194 68.868 -0.201 0.000 0.921 82 T HN 0.443 nan 8.240 nan 0.000 0.533 83 N N -0.104 118.572 118.700 -0.041 0.000 2.236 83 N HA 0.176 4.923 4.740 0.011 0.000 0.196 83 N C 0.294 175.809 175.510 0.008 0.000 1.114 83 N CA -0.160 52.891 53.050 0.003 0.000 0.859 83 N CB -0.081 38.398 38.487 -0.015 0.000 0.982 83 N HN 0.409 nan 8.380 nan 0.000 0.493 84 c N 1.622 120.217 118.600 -0.008 0.000 4.497 84 c HA -0.143 4.434 4.570 0.011 0.000 0.292 84 c C 0.025 174.114 174.090 -0.001 0.000 1.366 84 c CA -0.049 56.278 56.329 -0.004 0.000 1.987 84 c CB -2.475 40.049 42.510 0.023 0.000 1.241 84 c HN 0.374 nan 8.230 nan 0.000 0.788 85 E N -0.861 119.332 120.200 -0.010 0.000 2.216 85 E HA 0.365 4.722 4.350 0.011 0.000 0.279 85 E C -0.171 176.436 176.600 0.011 0.000 0.997 85 E CA -0.510 55.898 56.400 0.014 0.000 0.817 85 E CB 1.015 30.720 29.700 0.008 0.000 1.096 85 E HN 0.505 nan 8.360 nan 0.000 0.393 86 Y N 1.856 122.106 120.300 -0.084 0.000 2.544 86 Y HA 0.124 4.680 4.550 0.010 0.000 0.330 86 Y C 0.618 176.429 175.900 -0.148 0.000 1.136 86 Y CA 0.095 58.119 58.100 -0.127 0.000 1.417 86 Y CB 0.670 39.066 38.460 -0.106 0.000 1.229 86 Y HN 0.645 nan 8.280 nan 0.000 0.532 87 A N 4.092 126.378 122.820 -0.891 0.000 1.963 87 A HA 0.635 4.962 4.320 0.011 0.000 0.207 87 A C 0.879 177.844 177.584 -1.031 0.000 1.243 87 A CA 0.834 52.349 52.037 -0.870 0.000 0.728 87 A CB -0.334 17.957 19.000 -1.182 0.000 0.895 87 A HN 1.118 nan 8.150 nan 0.000 0.467 88 G N -2.444 105.500 108.800 -1.426 0.000 2.327 88 G HA2 0.590 4.557 3.960 0.011 0.000 0.291 88 G HA3 0.590 4.557 3.960 0.011 0.000 0.291 88 G C -1.339 173.203 174.900 -0.597 0.000 1.290 88 G CA 0.003 44.566 45.100 -0.894 0.000 0.857 88 G HN 1.300 nan 8.290 nan 0.000 0.520 89 A N -0.159 122.474 122.820 -0.312 0.000 2.356 89 A HA 0.879 5.206 4.320 0.011 0.000 0.310 89 A C -0.212 177.168 177.584 -0.340 0.000 1.075 89 A CA -0.344 51.534 52.037 -0.265 0.000 0.746 89 A CB 0.805 19.745 19.000 -0.100 0.000 1.221 89 A HN 1.955 nan 8.150 nan 0.000 0.443 90 I N -1.044 119.278 120.570 -0.412 0.000 2.892 90 I HA 0.936 5.113 4.170 0.011 0.000 0.306 90 I C -0.641 175.391 176.117 -0.141 0.000 1.078 90 I CA -0.573 60.495 61.300 -0.387 0.000 1.032 90 I CB 2.453 40.028 38.000 -0.707 0.000 1.229 90 I HN 0.532 nan 8.210 nan 0.000 0.435 91 T N 0.611 115.217 114.554 0.087 0.000 2.923 91 T HA 0.391 4.748 4.350 0.011 0.000 0.311 91 T C 0.144 174.963 174.700 0.198 0.000 1.183 91 T CA -0.369 61.834 62.100 0.173 0.000 1.020 91 T CB 1.258 70.194 68.868 0.112 0.000 1.165 91 T HN 0.743 nan 8.240 nan 0.000 0.482 92 H N 1.761 120.934 119.070 0.172 0.000 2.535 92 H HA 0.131 4.693 4.556 0.010 0.000 0.273 92 H C 0.745 176.092 175.328 0.032 0.000 0.983 92 H CA 0.658 56.697 56.048 -0.015 0.000 1.238 92 H CB 0.149 29.838 29.762 -0.121 0.000 1.412 92 H HN 0.475 nan 8.280 nan 0.000 0.562 93 T N 0.424 115.079 114.554 0.167 0.000 2.817 93 T HA 0.266 4.623 4.350 0.011 0.000 0.295 93 T C 1.182 175.941 174.700 0.098 0.000 0.958 93 T CA 0.818 62.985 62.100 0.112 0.000 1.157 93 T CB 0.482 69.406 68.868 0.094 0.000 0.898 93 T HN 0.610 nan 8.240 nan 0.000 0.536 94 G N 1.834 110.681 108.800 0.078 0.000 2.157 94 G HA2 0.009 3.976 3.960 0.011 0.000 0.239 94 G HA3 0.009 3.976 3.960 0.011 0.000 0.239 94 G C 0.140 175.085 174.900 0.075 0.000 0.982 94 G CA -0.097 45.044 45.100 0.068 0.000 0.650 94 G HN 1.113 nan 8.290 nan 0.000 0.527 95 A N -0.526 122.346 122.820 0.087 0.000 2.309 95 A HA 0.992 5.319 4.320 0.011 0.000 0.317 95 A C 0.421 178.040 177.584 0.058 0.000 1.134 95 A CA 0.529 52.619 52.037 0.088 0.000 0.866 95 A CB 1.409 20.485 19.000 0.128 0.000 1.329 95 A HN 1.904 nan 8.150 nan 0.000 0.477 96 S N -0.965 114.763 115.700 0.047 0.000 2.513 96 S HA 0.742 5.219 4.470 0.011 0.000 0.299 96 S C 0.553 175.160 174.600 0.011 0.000 1.087 96 S CA 0.319 58.532 58.200 0.021 0.000 1.012 96 S CB 0.967 64.176 63.200 0.015 0.000 1.044 96 S HN 2.751 nan 8.310 nan 0.000 0.485 97 G N 3.221 112.012 108.800 -0.016 0.000 2.550 97 G HA2 -0.316 3.651 3.960 0.011 0.000 0.277 97 G HA3 -0.316 3.651 3.960 0.011 0.000 0.277 97 G C 0.095 174.954 174.900 -0.068 0.000 1.190 97 G CA 0.481 45.560 45.100 -0.034 0.000 0.971 97 G HN 0.884 nan 8.290 nan 0.000 0.559 98 N N 1.768 120.445 118.700 -0.040 0.000 2.279 98 N HA 0.222 4.969 4.740 0.011 0.000 0.226 98 N C 0.080 175.610 175.510 0.034 0.000 1.126 98 N CA -0.232 52.788 53.050 -0.050 0.000 0.846 98 N CB 0.103 38.582 38.487 -0.013 0.000 1.050 98 N HN 0.395 nan 8.380 nan 0.000 0.502 99 N N 0.193 118.927 118.700 0.056 0.000 2.467 99 N HA 0.222 4.969 4.740 0.011 0.000 0.262 99 N C -0.705 174.829 175.510 0.040 0.000 1.234 99 N CA 0.302 53.418 53.050 0.109 0.000 0.952 99 N CB 0.641 39.194 38.487 0.109 0.000 1.158 99 N HN -0.023 nan 8.380 nan 0.000 0.463 100 F N -0.565 119.515 119.950 0.218 0.000 2.556 100 F HA 0.528 5.060 4.527 0.009 0.000 0.327 100 F C 0.474 176.451 175.800 0.294 0.000 1.059 100 F CA -0.937 57.162 58.000 0.165 0.000 0.953 100 F CB 1.395 40.493 39.000 0.163 0.000 1.227 100 F HN 0.126 nan 8.300 nan 0.000 0.478 101 V N -0.701 119.499 119.914 0.476 0.000 3.046 101 V HA 0.962 5.089 4.120 0.011 0.000 0.316 101 V C -0.040 176.249 176.094 0.326 0.000 1.104 101 V CA -1.029 61.521 62.300 0.417 0.000 1.006 101 V CB 1.174 33.135 31.823 0.229 0.000 1.058 101 V HN 0.904 nan 8.190 nan 0.000 0.440 102 G N -0.137 108.831 108.800 0.280 0.000 2.503 102 G HA2 0.457 4.423 3.960 0.011 0.000 0.257 102 G HA3 0.457 4.423 3.960 0.011 0.000 0.257 102 G C -0.075 174.818 174.900 -0.011 0.000 1.214 102 G CA -0.260 44.805 45.100 -0.059 0.000 0.839 102 G HN 1.062 nan 8.290 nan 0.000 0.559 103 c N 0.000 118.555 118.600 -0.075 0.000 2.403 103 c HA 0.561 5.138 4.570 0.011 0.000 0.361 103 c C 1.389 175.484 174.090 0.009 0.000 1.274 103 c CA -0.468 55.860 56.329 -0.002 0.000 2.433 103 c CB 1.025 43.541 42.510 0.010 0.000 2.323 103 c HN 0.941 nan 8.230 nan 0.000 0.614 104 S N 0.630 116.350 115.700 0.033 0.000 2.673 104 S HA 0.361 4.838 4.470 0.011 0.000 0.308 104 S C 1.027 175.645 174.600 0.030 0.000 1.246 104 S CA 0.484 58.704 58.200 0.033 0.000 1.077 104 S CB -0.466 62.756 63.200 0.038 0.000 0.814 104 S HN 2.281 nan 8.310 nan 0.000 0.503 105 G N 2.729 111.545 108.800 0.027 0.000 2.194 105 G HA2 -0.187 3.780 3.960 0.011 0.000 0.236 105 G HA3 -0.187 3.780 3.960 0.011 0.000 0.236 105 G C 0.118 175.026 174.900 0.015 0.000 0.987 105 G CA 0.019 45.136 45.100 0.029 0.000 0.635 105 G HN 1.115 nan 8.290 nan 0.000 0.520 106 T N 2.037 116.584 114.554 -0.011 0.000 2.792 106 T HA 0.673 5.029 4.350 0.011 0.000 0.280 106 T C -0.221 174.479 174.700 0.000 0.000 0.990 106 T CA -0.537 61.528 62.100 -0.059 0.000 0.960 106 T CB 1.557 70.310 68.868 -0.192 0.000 0.939 106 T HN 0.381 nan 8.240 nan 0.000 0.439 107 N N 0.000 118.739 118.700 0.064 0.000 1.763 107 N HA 0.000 4.747 4.740 0.011 0.000 0.220 107 N CA 0.000 53.151 53.050 0.168 0.000 0.885 107 N CB 0.000 38.532 38.487 0.075 0.000 1.341 107 N HN 0.000 nan 8.380 nan 0.000 0.667