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 3h0g_1_U DATA FIRST_RESID 3 DATA SEQUENCE NFQYCIECNN MLYPREDKVD RVLRLACRNC DYSEIAATSK VYRHELQSSN DATA SEQUENCE VENTTVSHDA STDPTLPRSD KECPRCHQHE AVFYQTHSRR GDTMMTLIYV DATA SEQUENCE CVHCGFAFEE Q 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.447 175.510 -0.106 0.000 1.280 3 N CA 0.000 52.936 53.050 -0.190 0.000 0.885 3 N CB 0.000 38.430 38.487 -0.095 0.000 1.341 4 F N 2.032 121.958 119.950 -0.040 0.000 2.519 4 F HA 0.172 4.699 4.527 0.000 0.000 0.375 4 F C 1.301 177.008 175.800 -0.154 0.000 1.084 4 F CA 0.278 58.231 58.000 -0.077 0.000 1.147 4 F CB -0.051 38.899 39.000 -0.082 0.000 1.088 4 F HN 0.380 nan 8.300 nan 0.000 0.555 5 Q N 2.017 121.842 119.800 0.042 0.000 3.274 5 Q HA 0.425 4.765 4.340 0.000 0.000 0.240 5 Q C 0.016 175.836 176.000 -0.300 0.000 1.075 5 Q CA -0.678 55.015 55.803 -0.183 0.000 0.702 5 Q CB 0.872 29.624 28.738 0.023 0.000 3.188 5 Q HN 0.503 nan 8.270 nan 0.000 0.369 6 Y N -0.431 119.897 120.300 0.046 0.000 2.581 6 Y HA 0.422 4.972 4.550 0.000 0.000 0.221 6 Y C 0.477 176.382 175.900 0.009 0.000 1.013 6 Y CA -0.073 58.036 58.100 0.015 0.000 1.293 6 Y CB 0.219 38.670 38.460 -0.015 0.000 1.082 6 Y HN 0.772 nan 8.280 nan 0.000 0.482 7 C N -1.087 118.292 119.300 0.131 0.000 2.268 7 C HA 0.229 4.689 4.460 0.000 0.000 0.282 7 C C -0.582 174.219 174.990 -0.314 0.000 1.115 7 C CA -2.256 56.627 59.018 -0.225 0.000 1.032 7 C CB -1.394 26.155 27.740 -0.319 0.000 1.232 7 C HN 0.549 nan 8.230 nan 0.000 0.575 8 I N 2.662 122.939 120.570 -0.488 0.000 3.494 8 I HA 0.311 4.481 4.170 0.000 0.000 0.266 8 I C 1.591 177.560 176.117 -0.247 0.000 1.264 8 I CA 1.593 62.717 61.300 -0.293 0.000 1.230 8 I CB 0.065 37.926 38.000 -0.232 0.000 1.420 8 I HN 1.047 nan 8.210 nan 0.000 0.675 9 E N -0.274 119.848 120.200 -0.129 0.000 3.957 9 E HA -0.285 4.065 4.350 0.000 0.000 0.188 9 E C 0.257 176.826 176.600 -0.051 0.000 1.164 9 E CA 1.562 57.920 56.400 -0.070 0.000 2.370 9 E CB -0.983 28.688 29.700 -0.050 0.000 1.771 9 E HN 0.803 nan 8.360 nan 0.000 0.420 10 C N 1.845 121.117 119.300 -0.046 0.000 3.276 10 C HA 0.493 4.953 4.460 0.000 0.000 0.226 10 C C -0.143 174.836 174.990 -0.018 0.000 1.502 10 C CA -1.271 57.734 59.018 -0.022 0.000 1.488 10 C CB -0.880 26.865 27.740 0.007 0.000 2.014 10 C HN 0.295 nan 8.230 nan 0.000 0.492 11 N N 3.985 122.654 118.700 -0.051 0.000 1.792 11 N HA -0.102 4.638 4.740 0.000 0.000 0.321 11 N C -0.171 175.356 175.510 0.028 0.000 1.314 11 N CA 1.568 54.587 53.050 -0.051 0.000 0.814 11 N CB -0.113 38.269 38.487 -0.176 0.000 1.073 11 N HN 0.971 nan 8.380 nan 0.000 0.503 12 N N 1.036 119.832 118.700 0.161 0.000 3.116 12 N HA 0.286 5.026 4.740 0.000 0.000 0.244 12 N C -0.605 175.030 175.510 0.208 0.000 1.485 12 N CA -0.693 52.472 53.050 0.192 0.000 0.884 12 N CB 0.362 38.913 38.487 0.107 0.000 1.415 12 N HN 0.021 nan 8.380 nan 0.000 0.524 13 M N 0.599 120.253 119.600 0.089 0.000 2.189 13 M HA 0.121 4.601 4.480 0.000 0.000 0.285 13 M C -0.488 175.739 176.300 -0.121 0.000 1.053 13 M CA 0.895 56.132 55.300 -0.104 0.000 1.091 13 M CB -0.661 31.802 32.600 -0.228 0.000 1.361 13 M HN 0.466 nan 8.290 nan 0.000 0.416 14 L N 1.438 122.496 121.223 -0.275 0.000 2.491 14 L HA 0.335 4.675 4.340 0.000 0.000 0.267 14 L C -1.283 175.369 176.870 -0.364 0.000 0.971 14 L CA -0.579 54.160 54.840 -0.170 0.000 0.857 14 L CB 1.282 43.315 42.059 -0.042 0.000 1.226 14 L HN 0.531 nan 8.230 nan 0.000 0.408 15 Y N 3.922 124.133 120.300 -0.149 0.000 2.326 15 Y HA 0.419 4.969 4.550 0.000 0.000 0.324 15 Y C -1.962 173.810 175.900 -0.213 0.000 1.291 15 Y CA -1.746 56.225 58.100 -0.216 0.000 1.348 15 Y CB 0.795 39.182 38.460 -0.123 0.000 1.294 15 Y HN 0.307 nan 8.280 nan 0.000 0.525 16 P HA 0.472 nan 4.420 nan 0.000 0.303 16 P C -1.325 176.004 177.300 0.048 0.000 1.350 16 P CA -0.839 62.260 63.100 -0.002 0.000 0.880 16 P CB 1.820 33.502 31.700 -0.030 0.000 1.018 17 R N 1.450 121.986 120.500 0.059 0.000 2.564 17 R HA 0.315 4.655 4.340 0.000 0.000 0.284 17 R C -0.226 176.096 176.300 0.037 0.000 1.031 17 R CA -0.627 55.494 56.100 0.035 0.000 0.904 17 R CB 2.286 32.596 30.300 0.017 0.000 1.199 17 R HN 0.471 nan 8.270 nan 0.000 0.443 18 E N 1.231 121.447 120.200 0.028 0.000 2.373 18 E HA 0.050 4.400 4.350 0.000 0.000 0.263 18 E C -0.472 176.136 176.600 0.013 0.000 1.073 18 E CA -0.285 56.130 56.400 0.025 0.000 0.894 18 E CB 0.759 30.471 29.700 0.021 0.000 1.008 18 E HN 0.351 nan 8.360 nan 0.000 0.420 19 D N 2.334 122.741 120.400 0.012 0.000 2.894 19 D HA 0.008 4.648 4.640 0.000 0.000 0.248 19 D C 0.417 176.719 176.300 0.003 0.000 1.291 19 D CA -0.112 53.891 54.000 0.005 0.000 0.840 19 D CB 0.123 40.925 40.800 0.003 0.000 1.044 19 D HN 0.363 nan 8.370 nan 0.000 0.484 20 K N -0.733 119.669 120.400 0.004 0.000 2.560 20 K HA -0.364 3.956 4.320 0.000 0.000 0.209 20 K C 1.594 178.194 176.600 0.001 0.000 0.672 20 K CA 1.756 58.044 56.287 0.002 0.000 0.863 20 K CB -1.744 30.756 32.500 -0.000 0.000 0.302 20 K HN -0.031 nan 8.250 nan 0.000 1.039 21 V N 1.287 121.201 119.914 -0.001 0.000 2.277 21 V HA -0.429 3.691 4.120 0.000 0.000 0.256 21 V C 2.436 178.530 176.094 -0.000 0.000 1.069 21 V CA 2.691 64.990 62.300 -0.001 0.000 1.096 21 V CB -1.004 30.817 31.823 -0.002 0.000 0.741 21 V HN 0.674 nan 8.190 nan 0.000 0.470 22 D N -0.777 119.623 120.400 -0.000 0.000 2.084 22 D HA -0.129 4.511 4.640 0.000 0.000 0.194 22 D C 1.328 177.629 176.300 0.002 0.000 0.990 22 D CA 1.324 55.324 54.000 0.000 0.000 0.826 22 D CB -0.057 40.742 40.800 -0.001 0.000 0.971 22 D HN 0.514 nan 8.370 nan 0.000 0.453 23 R N -1.197 119.305 120.500 0.004 0.000 2.864 23 R HA -0.080 4.260 4.340 0.000 0.000 0.280 23 R C -1.570 174.735 176.300 0.007 0.000 1.011 23 R CA -0.147 55.957 56.100 0.006 0.000 0.649 23 R CB -1.551 28.751 30.300 0.005 0.000 1.431 23 R HN 0.069 nan 8.270 nan 0.000 0.396 24 V N 1.095 121.014 119.914 0.010 0.000 3.258 24 V HA 0.405 4.525 4.120 0.000 0.000 0.299 24 V C 0.397 176.502 176.094 0.019 0.000 1.376 24 V CA -0.992 61.315 62.300 0.012 0.000 1.063 24 V CB 2.630 34.457 31.823 0.007 0.000 1.103 24 V HN 0.196 nan 8.190 nan 0.000 0.451 25 L N 2.052 123.289 121.223 0.023 0.000 2.474 25 L HA 0.531 4.871 4.340 0.000 0.000 0.259 25 L C 0.141 177.033 176.870 0.037 0.000 1.232 25 L CA 0.040 54.904 54.840 0.039 0.000 0.821 25 L CB 0.445 42.527 42.059 0.038 0.000 1.108 25 L HN 0.607 nan 8.230 nan 0.000 0.495 26 R N 1.887 122.423 120.500 0.059 0.000 4.264 26 R HA 0.294 4.634 4.340 0.000 0.000 0.269 26 R C -1.654 174.688 176.300 0.071 0.000 1.051 26 R CA -0.424 55.701 56.100 0.041 0.000 1.332 26 R CB 0.819 31.125 30.300 0.010 0.000 1.251 26 R HN 0.476 nan 8.270 nan 0.000 0.538 27 L N 1.962 123.236 121.223 0.085 0.000 2.416 27 L HA 0.920 5.260 4.340 0.000 0.000 0.262 27 L C 0.510 177.416 176.870 0.060 0.000 1.093 27 L CA -0.512 54.398 54.840 0.117 0.000 0.801 27 L CB 1.588 43.769 42.059 0.203 0.000 1.191 27 L HN 0.815 nan 8.230 nan 0.000 0.459 28 A N 0.245 123.121 122.820 0.092 0.000 2.536 28 A HA 0.626 4.946 4.320 0.000 0.000 0.293 28 A C -1.677 176.018 177.584 0.185 0.000 1.119 28 A CA -0.528 51.576 52.037 0.111 0.000 0.654 28 A CB 1.167 20.204 19.000 0.061 0.000 1.291 28 A HN 0.761 nan 8.150 nan 0.000 0.439 29 C N -0.630 118.796 119.300 0.210 0.000 2.667 29 C HA 0.793 5.253 4.460 0.000 0.000 0.323 29 C C 1.270 176.397 174.990 0.229 0.000 1.214 29 C CA -0.456 58.715 59.018 0.255 0.000 1.721 29 C CB 1.470 29.333 27.740 0.204 0.000 2.275 29 C HN 0.962 nan 8.230 nan 0.000 0.491 30 R N 1.221 121.893 120.500 0.286 0.000 2.317 30 R HA 0.075 4.415 4.340 0.000 0.000 0.208 30 R C 1.407 177.761 176.300 0.090 0.000 0.914 30 R CA 0.399 56.564 56.100 0.110 0.000 1.060 30 R CB -0.109 30.222 30.300 0.051 0.000 1.015 30 R HN 0.800 nan 8.270 nan 0.000 0.498 31 N N 0.045 118.815 118.700 0.117 0.000 2.176 31 N HA -0.078 4.662 4.740 0.000 0.000 0.187 31 N C 1.246 176.796 175.510 0.067 0.000 1.043 31 N CA 1.466 54.565 53.050 0.082 0.000 0.851 31 N CB -0.059 38.478 38.487 0.083 0.000 1.018 31 N HN 0.249 nan 8.380 nan 0.000 0.436 32 C N -1.897 117.454 119.300 0.085 0.000 2.144 32 C HA 0.582 5.042 4.460 0.000 0.000 0.072 32 C C 1.055 176.095 174.990 0.083 0.000 2.481 32 C CA -0.122 58.944 59.018 0.079 0.000 1.786 32 C CB 0.057 27.852 27.740 0.091 0.000 2.654 32 C HN 0.295 nan 8.230 nan 0.000 0.295 33 D N -2.307 118.158 120.400 0.108 0.000 2.266 33 D HA 0.163 4.803 4.640 0.000 0.000 0.304 33 D C -0.059 176.308 176.300 0.112 0.000 1.080 33 D CA -0.118 53.934 54.000 0.087 0.000 0.850 33 D CB -0.438 40.396 40.800 0.057 0.000 1.515 33 D HN 0.586 nan 8.370 nan 0.000 0.531 34 Y N 3.332 123.655 120.300 0.037 0.000 3.214 34 Y HA -0.058 4.493 4.550 0.000 0.000 0.351 34 Y C 0.078 176.005 175.900 0.045 0.000 1.262 34 Y CA 0.226 58.351 58.100 0.041 0.000 1.541 34 Y CB 0.387 38.876 38.460 0.048 0.000 1.211 34 Y HN -0.104 nan 8.280 nan 0.000 0.637 35 S N 4.838 120.053 115.700 -0.808 0.000 2.614 35 S HA 0.343 4.813 4.470 0.000 0.000 0.259 35 S C -1.193 173.004 174.600 -0.671 0.000 1.118 35 S CA -0.980 56.888 58.200 -0.553 0.000 1.065 35 S CB 1.155 64.221 63.200 -0.224 0.000 1.121 35 S HN 0.817 nan 8.310 nan 0.000 0.458 36 E N 3.315 123.179 120.200 -0.560 0.000 2.222 36 E HA 0.619 4.969 4.350 0.000 0.000 0.267 36 E C -0.306 176.251 176.600 -0.072 0.000 0.963 36 E CA -1.066 55.181 56.400 -0.254 0.000 0.837 36 E CB 1.111 30.810 29.700 -0.002 0.000 1.183 36 E HN 0.720 nan 8.360 nan 0.000 0.403 37 I N 1.933 122.487 120.570 -0.027 0.000 3.060 37 I HA 0.121 4.291 4.170 0.000 0.000 0.285 37 I C 0.704 176.839 176.117 0.029 0.000 1.190 37 I CA -0.206 61.094 61.300 0.001 0.000 1.363 37 I CB 0.787 38.788 38.000 0.002 0.000 1.396 37 I HN 0.612 nan 8.210 nan 0.000 0.607 38 A N 2.866 125.703 122.820 0.029 0.000 2.346 38 A HA 0.538 4.858 4.320 0.000 0.000 0.252 38 A C 0.718 178.304 177.584 0.003 0.000 1.089 38 A CA 0.441 52.494 52.037 0.026 0.000 0.797 38 A CB 0.477 19.490 19.000 0.021 0.000 1.047 38 A HN 0.907 nan 8.150 nan 0.000 0.494 39 A N -0.216 122.589 122.820 -0.026 0.000 1.969 39 A HA 0.487 4.807 4.320 0.000 0.000 0.205 39 A C 1.035 178.592 177.584 -0.046 0.000 1.364 39 A CA 1.557 53.575 52.037 -0.032 0.000 0.756 39 A CB -0.303 18.673 19.000 -0.041 0.000 0.988 39 A HN 1.575 nan 8.150 nan 0.000 0.490 40 T N -3.076 111.432 114.554 -0.076 0.000 2.916 40 T HA 0.437 4.787 4.350 0.000 0.000 0.305 40 T C 0.801 175.454 174.700 -0.078 0.000 1.119 40 T CA 0.282 62.339 62.100 -0.071 0.000 1.008 40 T CB 1.469 70.289 68.868 -0.080 0.000 1.129 40 T HN 0.587 nan 8.240 nan 0.000 0.480 41 S N 1.318 116.988 115.700 -0.050 0.000 2.402 41 S HA -0.123 4.347 4.470 0.000 0.000 0.233 41 S C 0.755 175.325 174.600 -0.050 0.000 1.030 41 S CA 0.643 58.821 58.200 -0.036 0.000 1.003 41 S CB -0.859 62.328 63.200 -0.021 0.000 0.813 41 S HN 0.813 nan 8.310 nan 0.000 0.477 42 K N 0.269 120.625 120.400 -0.074 0.000 2.440 42 K HA 0.332 4.652 4.320 0.000 0.000 0.270 42 K C 0.362 176.873 176.600 -0.150 0.000 0.980 42 K CA 0.182 56.417 56.287 -0.087 0.000 0.953 42 K CB 0.809 33.251 32.500 -0.096 0.000 0.925 42 K HN 0.087 nan 8.250 nan 0.000 0.497 43 V N 0.146 120.006 119.914 -0.090 0.000 4.178 43 V HA 0.076 4.196 4.120 0.000 0.000 0.173 43 V C -0.977 175.174 176.094 0.096 0.000 1.265 43 V CA -0.086 62.163 62.300 -0.086 0.000 1.269 43 V CB 0.064 31.990 31.823 0.173 0.000 1.466 43 V HN 0.752 nan 8.190 nan 0.000 0.573 44 Y N 1.624 121.963 120.300 0.064 0.000 2.499 44 Y HA 0.793 5.343 4.550 0.000 0.000 0.347 44 Y C -0.457 175.476 175.900 0.054 0.000 0.987 44 Y CA -1.073 57.078 58.100 0.085 0.000 1.044 44 Y CB 1.592 40.124 38.460 0.120 0.000 1.245 44 Y HN 0.188 nan 8.280 nan 0.000 0.461 45 R N 2.973 122.913 120.500 -0.934 0.000 2.750 45 R HA 0.277 4.617 4.340 0.000 0.000 0.281 45 R C -0.596 175.132 176.300 -0.954 0.000 0.972 45 R CA -0.551 55.093 56.100 -0.761 0.000 0.912 45 R CB 1.188 31.297 30.300 -0.319 0.000 1.187 45 R HN 0.976 nan 8.270 nan 0.000 0.464 46 H N 1.737 120.461 119.070 -0.577 0.000 2.312 46 H HA 0.287 4.843 4.556 0.000 0.000 0.327 46 H C -0.666 174.579 175.328 -0.137 0.000 1.111 46 H CA 1.561 57.458 56.048 -0.252 0.000 1.578 46 H CB 0.464 30.191 29.762 -0.058 0.000 1.494 46 H HN 0.593 nan 8.280 nan 0.000 0.583 47 E N -0.799 119.294 120.200 -0.177 0.000 7.468 47 E HA -0.167 4.183 4.350 0.000 0.000 0.282 47 E C -0.353 176.055 176.600 -0.321 0.000 0.816 47 E CA 0.583 56.861 56.400 -0.204 0.000 1.479 47 E CB -0.668 28.939 29.700 -0.155 0.000 0.915 47 E HN 0.399 nan 8.360 nan 0.000 0.264 48 L N 3.312 124.408 121.223 -0.212 0.000 2.558 48 L HA 0.110 4.450 4.340 0.000 0.000 0.225 48 L C 0.203 177.002 176.870 -0.119 0.000 1.128 48 L CA 1.664 56.395 54.840 -0.180 0.000 0.868 48 L CB 0.080 42.088 42.059 -0.086 0.000 1.006 48 L HN 0.645 nan 8.230 nan 0.000 0.454 49 Q N -0.847 118.891 119.800 -0.104 0.000 2.990 49 Q HA -0.063 4.277 4.340 0.000 0.000 0.184 49 Q C -0.309 175.656 176.000 -0.058 0.000 0.947 49 Q CA 0.711 56.469 55.803 -0.076 0.000 0.923 49 Q CB -1.298 27.400 28.738 -0.067 0.000 0.748 49 Q HN 0.424 nan 8.270 nan 0.000 0.462 50 S N 1.304 116.973 115.700 -0.052 0.000 3.088 50 S HA 0.621 5.091 4.470 0.000 0.000 0.249 50 S C 0.274 174.850 174.600 -0.040 0.000 0.877 50 S CA 0.822 58.997 58.200 -0.043 0.000 1.184 50 S CB -0.026 63.150 63.200 -0.041 0.000 1.170 50 S HN 2.015 nan 8.310 nan 0.000 0.603 51 S N 1.457 117.133 115.700 -0.041 0.000 4.208 51 S HA 0.179 4.649 4.470 0.000 0.000 0.251 51 S C -0.716 173.863 174.600 -0.034 0.000 1.171 51 S CA 0.524 58.702 58.200 -0.037 0.000 1.805 51 S CB -0.755 62.424 63.200 -0.035 0.000 1.477 51 S HN 1.738 nan 8.310 nan 0.000 0.271 52 N N 0.167 118.849 118.700 -0.030 0.000 3.643 52 N HA -0.062 4.678 4.740 0.000 0.000 0.249 52 N C 0.073 175.573 175.510 -0.017 0.000 1.141 52 N CA 0.977 54.013 53.050 -0.025 0.000 0.792 52 N CB -1.875 36.597 38.487 -0.025 0.000 1.216 52 N HN 1.343 nan 8.380 nan 0.000 0.564 53 V N -1.792 118.111 119.914 -0.018 0.000 3.273 53 V HA 0.237 4.357 4.120 0.000 0.000 0.208 53 V C 1.555 177.639 176.094 -0.017 0.000 1.464 53 V CA 0.950 63.243 62.300 -0.012 0.000 1.270 53 V CB -0.390 31.429 31.823 -0.007 0.000 1.161 53 V HN 0.516 nan 8.190 nan 0.000 0.512 54 E N 1.699 121.884 120.200 -0.026 0.000 4.109 54 E HA -0.462 3.888 4.350 0.000 0.000 0.206 54 E C 1.022 177.600 176.600 -0.037 0.000 1.281 54 E CA 2.897 59.279 56.400 -0.031 0.000 2.179 54 E CB -1.328 28.356 29.700 -0.026 0.000 1.884 54 E HN 0.706 nan 8.360 nan 0.000 0.280 55 N N -0.896 117.786 118.700 -0.030 0.000 2.171 55 N HA 0.054 4.794 4.740 0.000 0.000 0.212 55 N C -0.691 174.809 175.510 -0.016 0.000 1.184 55 N CA 0.564 53.593 53.050 -0.035 0.000 0.888 55 N CB 1.224 39.688 38.487 -0.037 0.000 1.038 55 N HN 0.340 nan 8.380 nan 0.000 0.517 56 T N 1.754 116.307 114.554 -0.003 0.000 3.293 56 T HA -0.264 4.086 4.350 0.000 0.000 0.405 56 T C 0.257 174.969 174.700 0.019 0.000 0.771 56 T CA 0.868 62.978 62.100 0.017 0.000 2.106 56 T CB -2.098 66.798 68.868 0.046 0.000 1.671 56 T HN 0.413 nan 8.240 nan 0.000 0.595 57 T N 0.221 114.775 114.554 -0.001 0.000 2.718 57 T HA 0.164 4.514 4.350 0.000 0.000 0.265 57 T C 0.489 175.192 174.700 0.005 0.000 1.014 57 T CA 0.454 62.547 62.100 -0.012 0.000 1.172 57 T CB 0.579 69.436 68.868 -0.018 0.000 1.007 57 T HN 1.115 nan 8.240 nan 0.000 0.500 58 V N 3.920 123.839 119.914 0.008 0.000 5.065 58 V HA 0.247 4.367 4.120 0.000 0.000 0.803 58 V C 0.835 176.933 176.094 0.008 0.000 2.303 58 V CA 0.358 62.645 62.300 -0.023 0.000 3.820 58 V CB -0.537 31.214 31.823 -0.119 0.000 0.818 58 V HN 1.208 nan 8.190 nan 0.000 0.654 59 S N 0.484 116.204 115.700 0.033 0.000 3.023 59 S HA -0.302 4.168 4.470 0.000 0.000 0.318 59 S C 1.179 175.824 174.600 0.075 0.000 1.285 59 S CA 1.675 59.882 58.200 0.011 0.000 1.050 59 S CB -1.048 62.193 63.200 0.068 0.000 1.161 59 S HN 0.941 nan 8.310 nan 0.000 0.702 60 H N 1.757 120.818 119.070 -0.015 0.000 2.562 60 H HA -0.026 4.530 4.556 0.000 0.000 0.289 60 H C 0.709 176.020 175.328 -0.028 0.000 1.059 60 H CA 1.202 57.245 56.048 -0.010 0.000 1.203 60 H CB -0.185 29.575 29.762 -0.002 0.000 1.346 60 H HN 0.620 nan 8.280 nan 0.000 0.611 61 D N -1.978 118.449 120.400 0.046 0.000 2.837 61 D HA 0.218 4.858 4.640 0.000 0.000 0.340 61 D C 0.974 177.233 176.300 -0.068 0.000 1.451 61 D CA 0.264 54.245 54.000 -0.031 0.000 0.798 61 D CB 0.531 41.306 40.800 -0.042 0.000 1.169 61 D HN 0.265 nan 8.370 nan 0.000 0.449 62 A N 0.905 123.691 122.820 -0.058 0.000 1.973 62 A HA -0.029 4.291 4.320 0.000 0.000 0.210 62 A C 2.246 179.789 177.584 -0.069 0.000 1.200 62 A CA 0.934 52.912 52.037 -0.099 0.000 0.707 62 A CB -0.083 18.857 19.000 -0.100 0.000 0.862 62 A HN 0.209 nan 8.150 nan 0.000 0.461 63 S N 0.433 116.114 115.700 -0.032 0.000 2.400 63 S HA -0.164 4.306 4.470 0.000 0.000 0.232 63 S C 1.684 176.254 174.600 -0.051 0.000 1.025 63 S CA 1.962 60.142 58.200 -0.032 0.000 0.993 63 S CB -1.238 61.947 63.200 -0.024 0.000 0.808 63 S HN 0.804 nan 8.310 nan 0.000 0.478 64 T N -1.573 112.947 114.554 -0.057 0.000 3.235 64 T HA 0.210 4.561 4.350 0.000 0.000 0.251 64 T C 0.038 174.699 174.700 -0.063 0.000 1.060 64 T CA -0.156 61.908 62.100 -0.059 0.000 0.949 64 T CB -0.252 68.580 68.868 -0.059 0.000 1.020 64 T HN 0.162 nan 8.240 nan 0.000 0.564 65 D N 2.305 122.660 120.400 -0.075 0.000 2.638 65 D HA 0.319 4.959 4.640 0.000 0.000 0.245 65 D C -1.558 174.692 176.300 -0.082 0.000 1.176 65 D CA -2.579 51.369 54.000 -0.087 0.000 0.996 65 D CB 1.191 41.919 40.800 -0.120 0.000 1.012 65 D HN 0.114 nan 8.370 nan 0.000 0.515 66 P HA -0.155 nan 4.420 nan 0.000 0.219 66 P C 0.647 177.909 177.300 -0.063 0.000 1.151 66 P CA 1.131 64.198 63.100 -0.054 0.000 0.850 66 P CB 0.151 31.826 31.700 -0.042 0.000 0.784 67 T N 0.103 114.614 114.554 -0.071 0.000 3.855 67 T HA 0.464 4.814 4.350 0.000 0.000 0.306 67 T C -0.402 174.234 174.700 -0.107 0.000 1.575 67 T CA -0.162 61.893 62.100 -0.075 0.000 1.214 67 T CB -1.358 67.472 68.868 -0.064 0.000 1.262 67 T HN -0.176 nan 8.240 nan 0.000 0.883 68 L N 3.650 124.793 121.223 -0.132 0.000 2.710 68 L HA 0.549 4.889 4.340 0.000 0.000 0.260 68 L C -2.260 174.450 176.870 -0.266 0.000 0.993 68 L CA -1.834 52.882 54.840 -0.208 0.000 0.877 68 L CB 2.689 44.615 42.059 -0.221 0.000 1.461 68 L HN 0.233 nan 8.230 nan 0.000 0.413 69 P HA 0.559 nan 4.420 nan 0.000 0.282 69 P C -1.527 175.425 177.300 -0.579 0.000 1.287 69 P CA -0.602 62.160 63.100 -0.563 0.000 0.792 69 P CB 1.160 32.284 31.700 -0.960 0.000 1.163 70 R N -1.089 119.281 120.500 -0.216 0.000 2.707 70 R HA 0.449 4.789 4.340 0.000 0.000 0.272 70 R C 0.388 176.866 176.300 0.296 0.000 1.011 70 R CA -0.475 55.642 56.100 0.029 0.000 0.893 70 R CB 1.626 31.955 30.300 0.048 0.000 1.233 70 R HN 0.608 nan 8.270 nan 0.000 0.464 71 S N -0.337 115.567 115.700 0.340 0.000 2.337 71 S HA 0.543 5.013 4.470 0.000 0.000 0.258 71 S C -0.604 174.074 174.600 0.129 0.000 1.178 71 S CA -0.357 58.039 58.200 0.326 0.000 1.023 71 S CB 0.474 63.954 63.200 0.466 0.000 1.136 71 S HN 0.470 nan 8.310 nan 0.000 0.458 72 D N 0.536 120.951 120.400 0.026 0.000 2.452 72 D HA 0.387 5.027 4.640 0.000 0.000 0.226 72 D C -1.456 174.807 176.300 -0.062 0.000 1.366 72 D CA -0.176 53.825 54.000 0.001 0.000 0.986 72 D CB 0.925 41.954 40.800 0.382 0.000 1.420 72 D HN 0.604 nan 8.370 nan 0.000 0.583 73 K N 1.298 121.429 120.400 -0.448 0.000 2.622 73 K HA -0.253 4.067 4.320 0.000 0.000 0.591 73 K C -0.327 176.230 176.600 -0.072 0.000 2.573 73 K CA 0.670 56.986 56.287 0.049 0.000 1.991 73 K CB -0.096 32.590 32.500 0.310 0.000 2.708 73 K HN 0.680 nan 8.250 nan 0.000 0.211 74 E N -1.588 118.556 120.200 -0.093 0.000 2.312 74 E HA -0.145 4.205 4.350 0.000 0.000 0.283 74 E C -0.613 175.761 176.600 -0.376 0.000 1.066 74 E CA 0.787 57.083 56.400 -0.173 0.000 0.817 74 E CB -1.661 27.955 29.700 -0.140 0.000 1.304 74 E HN 0.655 nan 8.360 nan 0.000 0.407 75 C N 0.222 119.316 119.300 -0.344 0.000 2.560 75 C HA 0.547 5.007 4.460 0.000 0.000 0.506 75 C C -1.841 172.924 174.990 -0.375 0.000 1.116 75 C CA -2.254 56.444 59.018 -0.533 0.000 1.425 75 C CB -1.102 26.493 27.740 -0.241 0.000 1.543 75 C HN 0.149 nan 8.230 nan 0.000 0.586 76 P HA -0.128 nan 4.420 nan 0.000 0.262 76 P C 0.517 177.772 177.300 -0.075 0.000 1.126 76 P CA 1.465 64.491 63.100 -0.122 0.000 0.755 76 P CB 0.245 31.971 31.700 0.043 0.000 0.716 77 R N -0.093 120.335 120.500 -0.121 0.000 3.995 77 R HA -0.273 4.067 4.340 0.000 0.000 0.396 77 R C 1.400 177.617 176.300 -0.139 0.000 0.241 77 R CA 0.866 56.844 56.100 -0.204 0.000 1.272 77 R CB -2.816 27.171 30.300 -0.523 0.000 1.078 77 R HN 0.829 nan 8.270 nan 0.000 0.526 78 C N 0.125 119.320 119.300 -0.174 0.000 3.813 78 C HA -0.300 4.160 4.460 0.000 0.000 0.244 78 C C 0.898 175.858 174.990 -0.050 0.000 1.806 78 C CA 1.862 60.794 59.018 -0.144 0.000 1.996 78 C CB -2.433 25.220 27.740 -0.146 0.000 2.268 78 C HN 1.558 nan 8.230 nan 0.000 0.276 79 H N -0.242 118.804 119.070 -0.041 0.000 2.791 79 H HA 0.431 4.987 4.556 0.000 0.000 0.245 79 H C -1.028 174.276 175.328 -0.040 0.000 1.233 79 H CA 0.165 56.185 56.048 -0.046 0.000 1.765 79 H CB -0.108 29.625 29.762 -0.047 0.000 1.753 79 H HN 1.658 nan 8.280 nan 0.000 0.471 80 Q N 0.889 120.817 119.800 0.213 0.000 2.714 80 Q HA 0.002 4.342 4.340 0.000 0.000 0.278 80 Q C -1.876 174.191 176.000 0.113 0.000 0.852 80 Q CA 0.298 56.181 55.803 0.134 0.000 0.939 80 Q CB -0.554 28.186 28.738 0.002 0.000 1.478 80 Q HN 0.949 nan 8.270 nan 0.000 0.575 81 H N 1.851 120.941 119.070 0.034 0.000 2.713 81 H HA 0.721 5.277 4.556 0.000 0.000 0.340 81 H C -0.798 174.606 175.328 0.127 0.000 1.271 81 H CA 0.589 56.675 56.048 0.064 0.000 1.306 81 H CB 1.310 31.102 29.762 0.050 0.000 1.839 81 H HN 0.717 nan 8.280 nan 0.000 0.627 82 E N -0.792 119.006 120.200 -0.669 0.000 7.524 82 E HA -0.036 4.314 4.350 0.000 0.000 0.404 82 E C -1.866 174.750 176.600 0.026 0.000 0.526 82 E CA 0.621 56.937 56.400 -0.139 0.000 0.977 82 E CB -0.780 29.072 29.700 0.252 0.000 0.947 82 E HN 0.780 nan 8.360 nan 0.000 0.263 83 A N 2.954 125.838 122.820 0.106 0.000 2.480 83 A HA 0.560 4.880 4.320 0.000 0.000 0.289 83 A C -0.615 177.146 177.584 0.295 0.000 1.044 83 A CA -0.538 51.675 52.037 0.292 0.000 0.761 83 A CB 1.519 20.826 19.000 0.511 0.000 1.289 83 A HN 0.244 nan 8.150 nan 0.000 0.401 84 V N 3.120 123.140 119.914 0.176 0.000 2.775 84 V HA 0.581 4.701 4.120 0.000 0.000 0.299 84 V C 0.165 176.277 176.094 0.030 0.000 1.062 84 V CA 0.510 62.803 62.300 -0.010 0.000 1.063 84 V CB 0.662 32.451 31.823 -0.057 0.000 0.994 84 V HN 0.936 nan 8.190 nan 0.000 0.483 85 F N 3.573 123.476 119.950 -0.078 0.000 2.876 85 F HA 0.969 5.496 4.527 0.000 0.000 0.358 85 F C -0.623 175.212 175.800 0.059 0.000 1.209 85 F CA -1.674 56.170 58.000 -0.260 0.000 1.051 85 F CB 1.293 39.800 39.000 -0.821 0.000 1.474 85 F HN 0.606 nan 8.300 nan 0.000 0.521 86 Y N -2.115 118.293 120.300 0.181 0.000 2.993 86 Y HA 0.373 4.923 4.550 0.000 0.000 0.421 86 Y C -1.774 174.147 175.900 0.035 0.000 1.072 86 Y CA -1.705 56.452 58.100 0.096 0.000 1.475 86 Y CB -0.110 38.323 38.460 -0.044 0.000 1.648 86 Y HN 0.823 nan 8.280 nan 0.000 0.547 87 Q N 0.357 120.154 119.800 -0.005 0.000 3.018 87 Q HA 0.679 5.019 4.340 0.000 0.000 0.209 87 Q C 0.179 176.192 176.000 0.021 0.000 1.036 87 Q CA -0.382 55.353 55.803 -0.112 0.000 0.886 87 Q CB 1.632 30.364 28.738 -0.009 0.000 2.058 87 Q HN 0.875 nan 8.270 nan 0.000 0.452 88 T N -2.392 112.193 114.554 0.051 0.000 3.463 88 T HA 0.024 4.374 4.350 0.000 0.000 0.203 88 T C -0.281 174.524 174.700 0.176 0.000 0.955 88 T CA 0.478 62.643 62.100 0.108 0.000 1.230 88 T CB -0.337 68.554 68.868 0.039 0.000 1.392 88 T HN 0.687 nan 8.240 nan 0.000 0.361 89 H N 1.906 120.982 119.070 0.010 0.000 3.275 89 H HA -0.120 4.436 4.556 0.000 0.000 0.306 89 H C -1.373 173.962 175.328 0.012 0.000 0.881 89 H CA 0.808 56.862 56.048 0.009 0.000 0.946 89 H CB -1.262 28.508 29.762 0.013 0.000 1.536 89 H HN 0.682 nan 8.280 nan 0.000 0.332 90 S N 5.409 120.982 115.700 -0.211 0.000 2.707 90 S HA 0.508 4.978 4.470 0.000 0.000 0.312 90 S C 0.819 175.297 174.600 -0.204 0.000 1.116 90 S CA -0.115 58.008 58.200 -0.129 0.000 1.078 90 S CB 2.736 65.904 63.200 -0.052 0.000 0.997 90 S HN 0.937 nan 8.310 nan 0.000 0.477 91 R N 2.642 123.045 120.500 -0.162 0.000 3.836 91 R HA -0.331 4.009 4.340 0.000 0.000 0.376 91 R C -0.096 176.093 176.300 -0.185 0.000 0.342 91 R CA 2.026 58.054 56.100 -0.121 0.000 1.185 91 R CB -0.950 29.311 30.300 -0.065 0.000 0.886 91 R HN 0.761 nan 8.270 nan 0.000 0.568 92 R N -0.387 120.029 120.500 -0.140 0.000 2.719 92 R HA 0.564 4.904 4.340 0.000 0.000 0.233 92 R C 0.336 176.551 176.300 -0.141 0.000 1.257 92 R CA -0.138 55.889 56.100 -0.122 0.000 1.109 92 R CB 1.555 31.813 30.300 -0.069 0.000 1.447 92 R HN 0.625 nan 8.270 nan 0.000 0.537 93 G N -0.451 108.291 108.800 -0.097 0.000 3.198 93 G HA2 0.083 4.043 3.960 0.000 0.000 0.166 93 G HA3 0.083 4.043 3.960 0.000 0.000 0.166 93 G C -1.428 173.443 174.900 -0.050 0.000 1.134 93 G CA -0.512 44.541 45.100 -0.080 0.000 0.941 93 G HN 0.615 nan 8.290 nan 0.000 0.639 94 D N 1.358 121.736 120.400 -0.037 0.000 2.522 94 D HA 0.325 4.965 4.640 0.000 0.000 0.218 94 D C 0.199 176.480 176.300 -0.031 0.000 1.149 94 D CA -0.391 53.590 54.000 -0.032 0.000 0.981 94 D CB 0.276 41.066 40.800 -0.017 0.000 1.041 94 D HN 0.108 nan 8.370 nan 0.000 0.518 95 T N 3.800 118.328 114.554 -0.043 0.000 4.678 95 T HA -0.061 4.289 4.350 0.000 0.000 0.230 95 T C 1.470 176.157 174.700 -0.021 0.000 0.757 95 T CA -0.455 61.623 62.100 -0.036 0.000 0.966 95 T CB -0.618 68.222 68.868 -0.045 0.000 1.424 95 T HN 0.240 nan 8.240 nan 0.000 0.886 96 M N 0.371 119.961 119.600 -0.016 0.000 7.334 96 M HA -0.294 4.186 4.480 0.000 0.000 0.373 96 M C 0.758 177.054 176.300 -0.006 0.000 0.480 96 M CA 1.863 57.156 55.300 -0.011 0.000 1.307 96 M CB -1.235 31.354 32.600 -0.018 0.000 0.444 96 M HN 0.456 nan 8.290 nan 0.000 1.169 97 M N 0.059 119.646 119.600 -0.021 0.000 4.463 97 M HA 0.093 4.573 4.480 0.000 0.000 0.523 97 M C 0.007 176.270 176.300 -0.060 0.000 2.065 97 M CA 0.069 55.349 55.300 -0.032 0.000 0.509 97 M CB 0.680 33.264 32.600 -0.025 0.000 2.446 97 M HN 0.656 nan 8.290 nan 0.000 0.576 98 T N -1.165 113.346 114.554 -0.071 0.000 3.920 98 T HA 0.058 4.408 4.350 0.000 0.000 0.254 98 T C 0.570 175.189 174.700 -0.135 0.000 1.059 98 T CA -0.155 61.892 62.100 -0.087 0.000 0.960 98 T CB -0.628 68.188 68.868 -0.086 0.000 1.120 98 T HN 0.627 nan 8.240 nan 0.000 0.629 99 L N 2.471 123.609 121.223 -0.141 0.000 2.795 99 L HA 0.013 4.353 4.340 0.000 0.000 0.290 99 L C 0.604 177.358 176.870 -0.193 0.000 1.206 99 L CA 0.157 54.870 54.840 -0.211 0.000 0.919 99 L CB 0.020 41.963 42.059 -0.193 0.000 1.227 99 L HN 0.489 nan 8.230 nan 0.000 0.483 100 I N 2.220 122.582 120.570 -0.347 0.000 3.775 100 I HA 0.586 4.756 4.170 0.000 0.000 0.272 100 I C -1.057 174.946 176.117 -0.190 0.000 1.292 100 I CA -0.935 60.228 61.300 -0.229 0.000 1.050 100 I CB 1.480 39.275 38.000 -0.340 0.000 1.422 100 I HN 0.430 nan 8.210 nan 0.000 0.561 101 Y N -0.613 119.361 120.300 -0.543 0.000 2.725 101 Y HA 0.676 5.227 4.550 0.000 0.000 0.333 101 Y C -0.806 174.787 175.900 -0.512 0.000 1.242 101 Y CA -1.093 56.687 58.100 -0.534 0.000 1.059 101 Y CB 1.872 39.668 38.460 -1.106 0.000 1.306 101 Y HN 0.531 nan 8.280 nan 0.000 0.454 102 V N -1.795 118.166 119.914 0.078 0.000 2.852 102 V HA 0.531 4.651 4.120 0.000 0.000 0.300 102 V C -0.400 175.918 176.094 0.374 0.000 1.205 102 V CA -1.347 61.081 62.300 0.213 0.000 0.940 102 V CB 0.701 32.608 31.823 0.140 0.000 1.047 102 V HN 1.079 nan 8.190 nan 0.000 0.429 103 C N 3.190 122.751 119.300 0.436 0.000 2.639 103 C HA 0.556 5.016 4.460 0.000 0.000 0.360 103 C C 1.862 176.971 174.990 0.198 0.000 1.351 103 C CA 0.758 59.965 59.018 0.315 0.000 2.408 103 C CB 1.114 29.013 27.740 0.265 0.000 2.517 103 C HN 0.883 nan 8.230 nan 0.000 0.696 104 V N 1.865 121.877 119.914 0.163 0.000 3.174 104 V HA 0.028 4.148 4.120 0.000 0.000 0.254 104 V C 1.114 177.125 176.094 -0.138 0.000 1.120 104 V CA 1.341 63.645 62.300 0.007 0.000 1.114 104 V CB -0.850 30.945 31.823 -0.047 0.000 0.756 104 V HN 0.910 nan 8.190 nan 0.000 0.467 105 H N -2.152 116.952 119.070 0.056 0.000 2.487 105 H HA 0.490 5.046 4.556 0.000 0.000 0.290 105 H C 0.384 175.716 175.328 0.006 0.000 1.081 105 H CA 0.069 56.131 56.048 0.023 0.000 1.116 105 H CB 0.204 29.966 29.762 0.001 0.000 1.560 105 H HN 0.382 nan 8.280 nan 0.000 0.548 106 C N -2.704 116.673 119.300 0.129 0.000 3.975 106 C HA 0.654 5.114 4.460 0.000 0.000 0.235 106 C C 1.079 176.172 174.990 0.170 0.000 4.923 106 C CA 0.063 59.157 59.018 0.127 0.000 1.452 106 C CB 0.913 28.721 27.740 0.113 0.000 5.065 106 C HN 0.456 nan 8.230 nan 0.000 0.455 107 G N 0.034 108.964 108.800 0.217 0.000 3.442 107 G HA2 0.132 4.092 3.960 0.000 0.000 0.224 107 G HA3 0.132 4.092 3.960 0.000 0.000 0.224 107 G C -0.595 174.448 174.900 0.238 0.000 0.988 107 G CA -0.140 45.086 45.100 0.211 0.000 1.133 107 G HN 0.477 nan 8.290 nan 0.000 0.659 108 F N 3.059 123.103 119.950 0.157 0.000 2.434 108 F HA 0.583 5.110 4.527 0.000 0.000 0.358 108 F C 1.031 176.952 175.800 0.201 0.000 1.136 108 F CA -0.916 57.183 58.000 0.165 0.000 1.157 108 F CB 0.826 39.934 39.000 0.179 0.000 1.167 108 F HN 0.290 nan 8.300 nan 0.000 0.539 109 A N 8.224 130.842 122.820 -0.338 0.000 3.110 109 A HA 0.063 4.383 4.320 0.000 0.000 0.265 109 A C -0.020 177.192 177.584 -0.620 0.000 1.962 109 A CA -0.422 51.369 52.037 -0.411 0.000 1.493 109 A CB -2.283 16.547 19.000 -0.283 0.000 0.941 109 A HN 0.654 nan 8.150 nan 0.000 0.610 110 F N 0.286 119.952 119.950 -0.474 0.000 2.502 110 F HA 0.374 4.901 4.527 0.000 0.000 0.361 110 F C 0.670 176.356 175.800 -0.189 0.000 1.157 110 F CA -0.650 57.132 58.000 -0.362 0.000 1.096 110 F CB -0.157 38.802 39.000 -0.069 0.000 1.141 110 F HN 0.629 nan 8.300 nan 0.000 0.579 111 E N 2.673 122.784 120.200 -0.148 0.000 4.520 111 E HA 0.130 4.480 4.350 0.000 0.000 0.569 111 E C -0.526 176.063 176.600 -0.019 0.000 1.225 111 E CA 0.073 56.413 56.400 -0.101 0.000 3.810 111 E CB 0.290 29.940 29.700 -0.083 0.000 1.842 111 E HN 0.817 nan 8.360 nan 0.000 0.397 112 E N 0.054 120.251 120.200 -0.005 0.000 4.429 112 E HA -0.077 4.273 4.350 0.000 0.000 0.364 112 E C -1.175 175.429 176.600 0.007 0.000 1.099 112 E CA -0.253 56.151 56.400 0.007 0.000 0.845 112 E CB 0.236 29.936 29.700 -0.000 0.000 1.141 112 E HN 0.552 nan 8.360 nan 0.000 0.583 113 Q N 0.000 119.801 119.800 0.001 0.000 2.315 113 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 113 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 113 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 113 Q HN 0.000 nan 8.270 nan 0.000 0.481