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 3d4a_1_C DATA FIRST_RESID 5 DATA SEQUENCE LADVcRTKLP SQAQDTLALI AKNGPYPYNR DGVVFENRES RLPKKGNGYY DATA SEQUENCE HEFTVVTPXX XXRGTRRVVT GGYGEQYWSP DHYATFQEID PRc 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.948 176.870 0.129 0.000 1.165 5 L CA 0.000 54.924 54.840 0.140 0.000 0.813 5 L CB 0.000 42.170 42.059 0.185 0.000 0.961 6 A N 1.755 124.652 122.820 0.128 0.000 2.407 6 A HA 0.533 4.853 4.320 0.000 0.000 0.248 6 A C -0.439 177.220 177.584 0.124 0.000 1.082 6 A CA -0.185 51.919 52.037 0.111 0.000 0.785 6 A CB 0.227 19.288 19.000 0.102 0.000 1.020 6 A HN 0.634 nan 8.150 nan 0.000 0.489 7 D N 0.176 120.633 120.400 0.094 0.000 2.225 7 D HA 0.448 5.088 4.640 0.000 0.000 0.249 7 D C -0.880 175.467 176.300 0.079 0.000 1.052 7 D CA 0.042 54.092 54.000 0.083 0.000 0.909 7 D CB 1.933 42.765 40.800 0.054 0.000 1.186 7 D HN 0.236 nan 8.370 nan 0.000 0.431 8 V N 1.838 121.795 119.914 0.072 0.000 2.623 8 V HA 0.170 4.290 4.120 0.000 0.000 0.304 8 V C -0.528 175.567 176.094 0.002 0.000 1.054 8 V CA -0.697 61.631 62.300 0.047 0.000 0.882 8 V CB 1.419 33.293 31.823 0.085 0.000 1.002 8 V HN 0.737 nan 8.190 nan 0.000 0.424 9 c N 6.358 124.948 118.600 -0.016 0.000 2.642 9 c HA 0.184 4.754 4.570 0.000 0.000 0.420 9 c C 2.113 176.163 174.090 -0.067 0.000 1.349 9 c CA -0.154 56.154 56.329 -0.034 0.000 1.821 9 c CB 0.266 42.757 42.510 -0.031 0.000 2.637 9 c HN 1.035 nan 8.230 nan 0.000 0.605 10 R N 1.754 122.213 120.500 -0.068 0.000 2.103 10 R HA -0.141 4.199 4.340 0.000 0.000 0.242 10 R C 2.188 178.422 176.300 -0.110 0.000 1.142 10 R CA 2.582 58.625 56.100 -0.095 0.000 0.960 10 R CB -0.919 29.338 30.300 -0.073 0.000 0.858 10 R HN 0.966 nan 8.270 nan 0.000 0.439 11 T N -1.775 112.731 114.554 -0.080 0.000 3.035 11 T HA 0.021 4.372 4.350 0.000 0.000 0.268 11 T C 1.519 176.169 174.700 -0.085 0.000 1.109 11 T CA 0.786 62.842 62.100 -0.075 0.000 1.119 11 T CB 0.038 68.875 68.868 -0.052 0.000 0.900 11 T HN 0.221 nan 8.240 nan 0.000 0.503 12 K N 0.386 120.729 120.400 -0.094 0.000 2.374 12 K HA 0.324 4.644 4.320 0.000 0.000 0.196 12 K C 0.437 176.947 176.600 -0.149 0.000 1.023 12 K CA -0.170 56.061 56.287 -0.093 0.000 1.103 12 K CB 0.107 32.571 32.500 -0.059 0.000 0.848 12 K HN 0.416 nan 8.250 nan 0.000 0.528 13 L N 2.472 123.555 121.223 -0.234 0.000 2.473 13 L HA 0.084 4.424 4.340 0.000 0.000 0.268 13 L C -2.099 174.583 176.870 -0.313 0.000 1.215 13 L CA -1.859 52.734 54.840 -0.412 0.000 0.823 13 L CB -0.327 41.396 42.059 -0.561 0.000 1.099 13 L HN -0.149 nan 8.230 nan 0.000 0.483 14 P HA -0.013 nan 4.420 nan 0.000 0.268 14 P C 0.464 177.660 177.300 -0.172 0.000 1.205 14 P CA -0.158 62.824 63.100 -0.196 0.000 0.771 14 P CB 0.717 32.332 31.700 -0.143 0.000 0.858 15 S N 1.856 117.497 115.700 -0.099 0.000 2.420 15 S HA -0.289 4.181 4.470 0.000 0.000 0.237 15 S C 1.449 176.015 174.600 -0.055 0.000 1.023 15 S CA 1.461 59.617 58.200 -0.073 0.000 0.991 15 S CB -0.740 62.434 63.200 -0.044 0.000 0.792 15 S HN 0.395 nan 8.310 nan 0.000 0.488 16 Q N 1.351 121.126 119.800 -0.041 0.000 2.137 16 Q HA 0.398 4.738 4.340 0.000 0.000 0.198 16 Q C 2.536 178.532 176.000 -0.007 0.000 0.960 16 Q CA 1.264 57.067 55.803 0.001 0.000 0.847 16 Q CB -0.752 28.010 28.738 0.041 0.000 0.915 16 Q HN 0.711 nan 8.270 nan 0.000 0.448 17 A N 0.696 123.463 122.820 -0.089 0.000 1.972 17 A HA -0.259 4.062 4.320 0.000 0.000 0.219 17 A C 1.936 179.448 177.584 -0.120 0.000 1.169 17 A CA 1.495 53.444 52.037 -0.146 0.000 0.635 17 A CB -0.366 18.277 19.000 -0.596 0.000 0.810 17 A HN 0.375 nan 8.150 nan 0.000 0.446 18 Q N -0.699 119.022 119.800 -0.133 0.000 2.137 18 Q HA -0.128 4.213 4.340 0.000 0.000 0.198 18 Q C 1.356 177.325 176.000 -0.051 0.000 0.960 18 Q CA 1.119 56.864 55.803 -0.097 0.000 0.847 18 Q CB -0.151 28.526 28.738 -0.102 0.000 0.915 18 Q HN 0.561 nan 8.270 nan 0.000 0.448 19 D N 0.199 120.581 120.400 -0.030 0.000 2.123 19 D HA -0.130 4.511 4.640 0.000 0.000 0.196 19 D C 1.832 178.138 176.300 0.011 0.000 0.992 19 D CA 1.552 55.549 54.000 -0.004 0.000 0.833 19 D CB -0.224 40.587 40.800 0.018 0.000 0.954 19 D HN 0.177 nan 8.370 nan 0.000 0.455 20 T N 1.209 115.782 114.554 0.033 0.000 2.746 20 T HA -0.067 4.283 4.350 0.000 0.000 0.267 20 T C 2.238 176.928 174.700 -0.016 0.000 1.039 20 T CA 0.512 62.645 62.100 0.053 0.000 1.142 20 T CB -0.273 68.661 68.868 0.110 0.000 0.866 20 T HN 0.136 nan 8.240 nan 0.000 0.444 21 L N 0.798 122.002 121.223 -0.033 0.000 2.079 21 L HA -0.116 4.224 4.340 0.000 0.000 0.210 21 L C 3.029 179.862 176.870 -0.061 0.000 1.081 21 L CA 1.213 56.017 54.840 -0.060 0.000 0.752 21 L CB -0.702 41.325 42.059 -0.054 0.000 0.896 21 L HN 0.256 nan 8.230 nan 0.000 0.433 22 A N -0.069 122.724 122.820 -0.045 0.000 1.930 22 A HA -0.127 4.194 4.320 0.000 0.000 0.217 22 A C 2.285 179.839 177.584 -0.049 0.000 1.175 22 A CA 1.124 53.135 52.037 -0.044 0.000 0.627 22 A CB -0.560 18.418 19.000 -0.037 0.000 0.815 22 A HN 0.329 nan 8.150 nan 0.000 0.443 23 L N -0.576 120.626 121.223 -0.035 0.000 2.046 23 L HA -0.199 4.141 4.340 0.000 0.000 0.208 23 L C 2.476 179.326 176.870 -0.034 0.000 1.077 23 L CA 1.380 56.196 54.840 -0.040 0.000 0.747 23 L CB -0.427 41.657 42.059 0.043 0.000 0.896 23 L HN 0.410 nan 8.230 nan 0.000 0.432 24 I N -0.375 120.167 120.570 -0.048 0.000 2.179 24 I HA -0.279 3.891 4.170 0.000 0.000 0.242 24 I C 2.730 178.813 176.117 -0.057 0.000 1.088 24 I CA 1.179 62.414 61.300 -0.108 0.000 1.357 24 I CB -0.454 37.330 38.000 -0.361 0.000 1.051 24 I HN 0.190 nan 8.210 nan 0.000 0.409 25 A N 0.422 123.205 122.820 -0.063 0.000 2.024 25 A HA -0.209 4.111 4.320 0.000 0.000 0.220 25 A C 2.226 179.781 177.584 -0.047 0.000 1.164 25 A CA 1.571 53.580 52.037 -0.047 0.000 0.643 25 A CB -0.405 18.569 19.000 -0.044 0.000 0.806 25 A HN 0.359 nan 8.150 nan 0.000 0.451 26 K N -1.177 119.183 120.400 -0.067 0.000 2.400 26 K HA 0.028 4.349 4.320 0.000 0.000 0.194 26 K C -0.345 176.194 176.600 -0.101 0.000 1.033 26 K CA 0.480 56.717 56.287 -0.084 0.000 1.021 26 K CB -0.051 32.384 32.500 -0.108 0.000 0.808 26 K HN 0.637 nan 8.250 nan 0.000 0.505 27 N N 0.663 119.312 118.700 -0.085 0.000 2.738 27 N HA -0.209 4.532 4.740 0.000 0.000 0.249 27 N C 0.123 175.408 175.510 -0.375 0.000 1.047 27 N CA 0.316 53.318 53.050 -0.080 0.000 0.707 27 N CB -1.164 37.311 38.487 -0.020 0.000 0.937 27 N HN 0.501 nan 8.380 nan 0.000 0.545 28 G N -0.771 107.606 108.800 -0.704 0.000 2.542 28 G HA2 -0.255 3.706 3.960 0.000 0.000 0.235 28 G HA3 -0.255 3.706 3.960 0.000 0.000 0.235 28 G C -2.612 172.016 174.900 -0.453 0.000 1.286 28 G CA -0.319 44.147 45.100 -1.056 0.000 0.904 28 G HN 0.315 nan 8.290 nan 0.000 0.577 29 P HA 0.414 nan 4.420 nan 0.000 0.275 29 P C -0.982 176.092 177.300 -0.376 0.000 1.228 29 P CA 0.059 62.937 63.100 -0.369 0.000 0.786 29 P CB 0.234 31.834 31.700 -0.166 0.000 0.927 30 Y N 2.506 122.820 120.300 0.024 0.000 2.327 30 Y HA 0.205 4.756 4.550 0.000 0.000 0.336 30 Y C -0.484 175.392 175.900 -0.040 0.000 1.035 30 Y CA -1.598 56.529 58.100 0.044 0.000 1.165 30 Y CB 0.517 39.075 38.460 0.163 0.000 1.181 30 Y HN 0.389 nan 8.280 nan 0.000 0.494 31 P HA -0.095 nan 4.420 nan 0.000 0.220 31 P C -0.686 176.377 177.300 -0.395 0.000 1.152 31 P CA 1.154 64.047 63.100 -0.344 0.000 0.812 31 P CB 0.384 31.666 31.700 -0.696 0.000 0.792 32 Y N -0.236 120.151 120.300 0.144 0.000 2.420 32 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 32 Y C 2.050 178.002 175.900 0.087 0.000 1.094 32 Y CA -1.156 57.004 58.100 0.101 0.000 1.126 32 Y CB 0.173 38.687 38.460 0.090 0.000 1.217 32 Y HN -0.163 nan 8.280 nan 0.000 0.462 33 N N 1.190 120.033 118.700 0.238 0.000 2.073 33 N HA -0.273 4.467 4.740 0.000 0.000 0.199 33 N C 1.218 176.790 175.510 0.103 0.000 1.023 33 N CA 1.604 54.739 53.050 0.140 0.000 0.880 33 N CB 0.099 38.656 38.487 0.117 0.000 1.052 33 N HN 0.571 nan 8.380 nan 0.000 0.449 34 R N 0.627 121.187 120.500 0.100 0.000 2.317 34 R HA 0.090 4.430 4.340 0.000 0.000 0.208 34 R C -0.597 175.687 176.300 -0.026 0.000 0.914 34 R CA -0.041 56.086 56.100 0.045 0.000 1.060 34 R CB -0.190 30.144 30.300 0.055 0.000 1.015 34 R HN 0.289 nan 8.270 nan 0.000 0.498 35 D N 0.941 121.343 120.400 0.004 0.000 2.487 35 D HA 0.086 4.727 4.640 0.000 0.000 0.243 35 D C 1.344 177.414 176.300 -0.383 0.000 1.154 35 D CA 1.319 55.229 54.000 -0.150 0.000 0.876 35 D CB 0.647 41.503 40.800 0.094 0.000 1.161 35 D HN 0.392 nan 8.370 nan 0.000 0.478 36 G N 1.042 109.259 108.800 -0.972 0.000 2.176 36 G HA2 -0.248 3.713 3.960 0.000 0.000 0.253 36 G HA3 -0.248 3.713 3.960 0.000 0.000 0.253 36 G C 0.473 175.204 174.900 -0.281 0.000 0.979 36 G CA 0.245 44.862 45.100 -0.805 0.000 0.641 36 G HN 0.748 nan 8.290 nan 0.000 0.530 37 V N -0.608 119.187 119.914 -0.199 0.000 2.811 37 V HA 0.666 4.786 4.120 0.000 0.000 0.302 37 V C 1.372 177.482 176.094 0.026 0.000 1.063 37 V CA -0.684 61.602 62.300 -0.024 0.000 1.088 37 V CB 1.463 33.273 31.823 -0.022 0.000 0.982 37 V HN 0.738 nan 8.190 nan 0.000 0.485 38 V N 4.681 124.608 119.914 0.022 0.000 2.584 38 V HA -0.027 4.093 4.120 0.000 0.000 0.303 38 V C 0.176 176.252 176.094 -0.031 0.000 1.035 38 V CA 0.508 62.738 62.300 -0.116 0.000 1.172 38 V CB -0.484 31.273 31.823 -0.111 0.000 0.896 38 V HN 0.829 nan 8.190 nan 0.000 0.486 39 F N 4.675 124.535 119.950 -0.150 0.000 2.375 39 F HA 0.297 4.825 4.527 0.001 0.000 0.362 39 F C 1.221 176.962 175.800 -0.097 0.000 1.129 39 F CA -0.154 57.757 58.000 -0.149 0.000 1.154 39 F CB 0.615 39.542 39.000 -0.122 0.000 1.205 39 F HN 0.669 nan 8.300 nan 0.000 0.513 40 E N 2.946 122.836 120.200 -0.518 0.000 2.347 40 E HA -0.209 4.141 4.350 0.000 0.000 0.196 40 E C 0.509 176.856 176.600 -0.421 0.000 1.008 40 E CA 0.631 56.818 56.400 -0.354 0.000 0.852 40 E CB -0.044 29.510 29.700 -0.244 0.000 0.783 40 E HN 0.806 nan 8.360 nan 0.000 0.505 41 N N 0.353 118.505 118.700 -0.913 0.000 2.783 41 N HA -0.210 4.530 4.740 0.000 0.000 0.247 41 N C 0.150 175.471 175.510 -0.314 0.000 1.089 41 N CA 0.529 53.196 53.050 -0.638 0.000 0.690 41 N CB -0.965 37.392 38.487 -0.217 0.000 0.991 41 N HN 0.148 nan 8.380 nan 0.000 0.552 42 R N 0.030 120.336 120.500 -0.324 0.000 2.193 42 R HA 0.045 4.386 4.340 0.000 0.000 0.213 42 R C 0.945 177.169 176.300 -0.126 0.000 1.055 42 R CA 1.152 57.142 56.100 -0.184 0.000 0.995 42 R CB 0.005 30.202 30.300 -0.172 0.000 0.893 42 R HN 0.532 nan 8.270 nan 0.000 0.459 43 E N 0.559 120.683 120.200 -0.126 0.000 2.511 43 E HA 0.019 4.369 4.350 0.000 0.000 0.196 43 E C -0.084 176.505 176.600 -0.020 0.000 1.066 43 E CA 0.057 56.427 56.400 -0.049 0.000 0.871 43 E CB 0.223 29.920 29.700 -0.006 0.000 0.863 43 E HN 0.055 nan 8.360 nan 0.000 0.520 44 S N 0.268 115.940 115.700 -0.047 0.000 3.521 44 S HA -0.254 4.216 4.470 0.000 0.000 0.362 44 S C 0.945 175.541 174.600 -0.006 0.000 1.044 44 S CA 0.643 58.824 58.200 -0.032 0.000 1.091 44 S CB -0.985 62.200 63.200 -0.025 0.000 0.908 44 S HN 0.409 nan 8.310 nan 0.000 0.473 45 R N -0.484 120.034 120.500 0.031 0.000 2.161 45 R HA 0.210 4.550 4.340 0.000 0.000 0.213 45 R C 0.875 177.141 176.300 -0.057 0.000 1.055 45 R CA 0.640 56.789 56.100 0.083 0.000 0.996 45 R CB 0.063 30.550 30.300 0.312 0.000 0.901 45 R HN 0.425 nan 8.270 nan 0.000 0.456 46 L N 1.545 122.617 121.223 -0.251 0.000 2.387 46 L HA 0.375 4.716 4.340 0.000 0.000 0.266 46 L C -2.174 174.584 176.870 -0.186 0.000 1.059 46 L CA -2.586 51.978 54.840 -0.461 0.000 0.801 46 L CB 0.621 42.053 42.059 -1.045 0.000 1.223 46 L HN -0.277 nan 8.230 nan 0.000 0.456 47 P HA -0.079 nan 4.420 nan 0.000 0.261 47 P C -0.804 176.534 177.300 0.064 0.000 1.173 47 P CA -0.016 63.102 63.100 0.031 0.000 0.760 47 P CB 0.295 32.051 31.700 0.093 0.000 0.783 48 K N 4.292 124.701 120.400 0.015 0.000 2.472 48 K HA 0.073 4.394 4.320 0.000 0.000 0.280 48 K C 0.040 176.605 176.600 -0.059 0.000 1.028 48 K CA 0.840 57.128 56.287 0.002 0.000 1.045 48 K CB 0.089 32.579 32.500 -0.018 0.000 0.902 48 K HN 0.204 nan 8.250 nan 0.000 0.478 49 K N 2.317 122.667 120.400 -0.084 0.000 2.439 49 K HA 0.452 4.773 4.320 0.000 0.000 0.260 49 K C -0.099 176.408 176.600 -0.156 0.000 1.032 49 K CA -0.702 55.407 56.287 -0.298 0.000 0.882 49 K CB 1.267 33.221 32.500 -0.910 0.000 1.420 49 K HN 0.793 nan 8.250 nan 0.000 0.455 50 G N 0.696 109.406 108.800 -0.151 0.000 2.690 50 G HA2 -0.076 3.884 3.960 0.000 0.000 0.239 50 G HA3 -0.076 3.884 3.960 0.000 0.000 0.239 50 G C 0.201 175.104 174.900 0.005 0.000 1.233 50 G CA -0.234 44.843 45.100 -0.039 0.000 0.847 50 G HN 0.516 nan 8.290 nan 0.000 0.588 51 N N -0.047 118.657 118.700 0.006 0.000 2.407 51 N HA 0.132 4.872 4.740 0.000 0.000 0.250 51 N C 1.428 176.945 175.510 0.010 0.000 1.236 51 N CA 1.418 54.470 53.050 0.004 0.000 0.879 51 N CB 0.479 38.962 38.487 -0.007 0.000 1.088 51 N HN 1.004 nan 8.380 nan 0.000 0.450 52 G N 2.478 111.270 108.800 -0.014 0.000 2.203 52 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 52 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 52 G C 0.501 175.334 174.900 -0.112 0.000 1.012 52 G CA 0.739 45.796 45.100 -0.072 0.000 0.749 52 G HN 0.812 nan 8.290 nan 0.000 0.512 53 Y N -0.320 119.850 120.300 -0.217 0.000 2.314 53 Y HA 0.328 4.879 4.550 0.000 0.000 0.293 53 Y C 1.128 176.778 175.900 -0.418 0.000 1.129 53 Y CA 1.036 58.927 58.100 -0.348 0.000 1.201 53 Y CB 0.169 38.320 38.460 -0.515 0.000 0.999 53 Y HN 0.375 nan 8.280 nan 0.000 0.541 54 Y N 0.415 120.672 120.300 -0.072 0.000 2.409 54 Y HA 0.410 4.960 4.550 0.000 0.000 0.339 54 Y C -0.281 175.431 175.900 -0.313 0.000 1.033 54 Y CA -1.088 56.990 58.100 -0.036 0.000 1.094 54 Y CB 0.987 39.582 38.460 0.226 0.000 1.210 54 Y HN -0.102 nan 8.280 nan 0.000 0.456 55 H N 1.764 120.991 119.070 0.262 0.000 2.622 55 H HA 0.308 4.864 4.556 0.000 0.000 0.363 55 H C -0.917 174.421 175.328 0.017 0.000 1.151 55 H CA -0.960 55.135 56.048 0.078 0.000 1.184 55 H CB 2.383 32.140 29.762 -0.008 0.000 1.643 55 H HN 0.750 nan 8.280 nan 0.000 0.531 56 E N 2.089 122.216 120.200 -0.122 0.000 2.227 56 E HA 0.556 4.906 4.350 0.000 0.000 0.268 56 E C -1.479 174.819 176.600 -0.503 0.000 0.907 56 E CA -0.753 55.617 56.400 -0.049 0.000 0.786 56 E CB 1.980 31.822 29.700 0.237 0.000 1.191 56 E HN 0.244 nan 8.360 nan 0.000 0.411 57 F N 0.155 120.180 119.950 0.125 0.000 2.578 57 F HA 0.299 4.827 4.527 0.001 0.000 0.311 57 F C 0.029 175.881 175.800 0.087 0.000 1.094 57 F CA -0.839 57.200 58.000 0.065 0.000 0.923 57 F CB 2.596 41.610 39.000 0.023 0.000 1.230 57 F HN 0.300 nan 8.300 nan 0.000 0.450 58 T N 2.435 117.143 114.554 0.257 0.000 2.897 58 T HA 0.498 4.848 4.350 0.000 0.000 0.294 58 T C -0.431 174.386 174.700 0.195 0.000 1.004 58 T CA -0.391 61.790 62.100 0.136 0.000 1.106 58 T CB 1.105 69.997 68.868 0.040 0.000 0.949 58 T HN 0.274 nan 8.240 nan 0.000 0.520 59 V N 3.856 123.837 119.914 0.111 0.000 2.417 59 V HA 0.259 4.380 4.120 0.000 0.000 0.291 59 V C 0.262 176.394 176.094 0.062 0.000 1.024 59 V CA -0.928 61.462 62.300 0.152 0.000 0.861 59 V CB 1.762 33.738 31.823 0.255 0.000 0.985 59 V HN 0.735 nan 8.190 nan 0.000 0.436 60 V N 3.659 123.624 119.914 0.084 0.000 2.617 60 V HA 0.024 4.144 4.120 0.000 0.000 0.304 60 V C 0.873 176.984 176.094 0.027 0.000 1.040 60 V CA 0.587 62.904 62.300 0.028 0.000 1.149 60 V CB 1.002 32.885 31.823 0.100 0.000 0.914 60 V HN 0.960 nan 8.190 nan 0.000 0.487 61 T N 7.219 121.765 114.554 -0.012 0.000 2.738 61 T HA 0.469 4.819 4.350 0.000 0.000 0.298 61 T C -1.489 173.215 174.700 0.007 0.000 0.962 61 T CA -1.068 61.035 62.100 0.005 0.000 0.972 61 T CB 0.674 69.533 68.868 -0.015 0.000 0.928 61 T HN 0.749 nan 8.240 nan 0.000 0.474 68 G N -0.105 108.627 108.800 -0.113 0.000 2.693 68 G HA2 -0.359 3.601 3.960 0.000 0.000 0.226 68 G HA3 -0.359 3.601 3.960 0.000 0.000 0.226 68 G C 0.404 175.208 174.900 -0.160 0.000 1.354 68 G CA 0.294 45.332 45.100 -0.104 0.000 0.873 68 G HN 0.303 nan 8.290 nan 0.000 0.562 69 T N -2.410 112.044 114.554 -0.168 0.000 2.969 69 T HA 0.323 4.673 4.350 0.000 0.000 0.250 69 T C 1.102 175.569 174.700 -0.388 0.000 1.021 69 T CA 0.685 62.633 62.100 -0.252 0.000 1.003 69 T CB 0.277 69.078 68.868 -0.113 0.000 1.040 69 T HN 0.705 nan 8.240 nan 0.000 0.492 70 R N 1.848 122.185 120.500 -0.272 0.000 2.489 70 R HA 0.505 4.846 4.340 0.000 0.000 0.287 70 R C -0.090 176.048 176.300 -0.271 0.000 1.053 70 R CA -0.002 55.929 56.100 -0.283 0.000 1.036 70 R CB 0.357 30.692 30.300 0.059 0.000 0.966 70 R HN 0.149 nan 8.270 nan 0.000 0.432 71 R N 1.510 121.795 120.500 -0.359 0.000 2.740 71 R HA 0.473 4.814 4.340 0.000 0.000 0.273 71 R C -1.274 175.081 176.300 0.092 0.000 0.998 71 R CA -1.017 54.970 56.100 -0.189 0.000 0.900 71 R CB 2.015 31.987 30.300 -0.547 0.000 1.223 71 R HN 0.292 nan 8.270 nan 0.000 0.466 72 V N 1.822 121.896 119.914 0.266 0.000 2.555 72 V HA 0.488 4.609 4.120 0.000 0.000 0.302 72 V C -0.263 176.062 176.094 0.384 0.000 1.038 72 V CA -0.811 61.708 62.300 0.364 0.000 0.887 72 V CB 2.233 34.257 31.823 0.335 0.000 0.991 72 V HN 0.408 nan 8.190 nan 0.000 0.434 73 V N 3.694 123.808 119.914 0.332 0.000 2.459 73 V HA 0.637 4.757 4.120 0.000 0.000 0.295 73 V C 0.289 176.618 176.094 0.391 0.000 1.029 73 V CA -0.440 62.001 62.300 0.236 0.000 0.874 73 V CB 2.065 33.715 31.823 -0.289 0.000 0.985 73 V HN 1.028 nan 8.190 nan 0.000 0.438 74 T N 1.380 116.206 114.554 0.452 0.000 2.940 74 T HA 0.833 5.183 4.350 0.000 0.000 0.288 74 T C 0.100 175.056 174.700 0.426 0.000 1.033 74 T CA -0.375 61.966 62.100 0.402 0.000 1.033 74 T CB 1.932 70.994 68.868 0.322 0.000 1.079 74 T HN 0.937 nan 8.240 nan 0.000 0.496 75 G N -0.548 108.418 108.800 0.277 0.000 2.489 75 G HA2 0.541 4.501 3.960 0.000 0.000 0.327 75 G HA3 0.541 4.501 3.960 0.000 0.000 0.327 75 G C 0.942 175.597 174.900 -0.408 0.000 1.189 75 G CA -0.585 44.474 45.100 -0.068 0.000 0.962 75 G HN 1.047 nan 8.290 nan 0.000 0.486 76 G N -1.181 106.907 108.800 -1.187 0.000 2.527 76 G HA2 -0.151 3.809 3.960 0.000 0.000 0.219 76 G HA3 -0.151 3.809 3.960 0.000 0.000 0.219 76 G C 0.686 175.176 174.900 -0.683 0.000 1.117 76 G CA 0.822 45.376 45.100 -0.910 0.000 0.759 76 G HN 0.488 nan 8.290 nan 0.000 0.556 77 Y N -0.834 119.391 120.300 -0.125 0.000 2.531 77 Y HA 0.402 4.952 4.550 0.001 0.000 0.249 77 Y C 1.786 177.687 175.900 0.002 0.000 1.168 77 Y CA -0.278 57.819 58.100 -0.005 0.000 1.226 77 Y CB 0.839 39.340 38.460 0.067 0.000 1.177 77 Y HN 0.208 nan 8.280 nan 0.000 0.527 78 G N 0.154 109.001 108.800 0.079 0.000 2.148 78 G HA2 -0.234 3.726 3.960 0.000 0.000 0.203 78 G HA3 -0.234 3.726 3.960 0.000 0.000 0.203 78 G C -0.227 174.705 174.900 0.054 0.000 0.993 78 G CA -0.486 44.648 45.100 0.057 0.000 0.661 78 G HN 0.292 nan 8.290 nan 0.000 0.518 79 E N 0.558 120.812 120.200 0.090 0.000 2.398 79 E HA 0.517 4.868 4.350 0.000 0.000 0.263 79 E C 0.489 177.061 176.600 -0.046 0.000 1.046 79 E CA 0.562 56.965 56.400 0.005 0.000 0.908 79 E CB 0.454 30.224 29.700 0.117 0.000 0.963 79 E HN 0.588 nan 8.360 nan 0.000 0.431 80 Q N 1.416 121.073 119.800 -0.238 0.000 2.347 80 Q HA 0.487 4.827 4.340 0.000 0.000 0.271 80 Q C -1.372 174.429 176.000 -0.332 0.000 1.064 80 Q CA -0.649 55.078 55.803 -0.126 0.000 0.800 80 Q CB 1.664 30.381 28.738 -0.034 0.000 1.304 80 Q HN 0.484 nan 8.270 nan 0.000 0.438 81 Y N 0.625 121.022 120.300 0.161 0.000 2.462 81 Y HA 0.452 5.002 4.550 0.000 0.000 0.346 81 Y C -0.924 175.186 175.900 0.351 0.000 0.976 81 Y CA -0.793 57.426 58.100 0.199 0.000 1.044 81 Y CB 1.763 40.232 38.460 0.014 0.000 1.230 81 Y HN 0.615 nan 8.280 nan 0.000 0.455 82 W N 2.951 124.436 121.300 0.308 0.000 2.520 82 W HA 0.615 5.276 4.660 0.000 0.000 0.323 82 W C -1.197 175.422 176.519 0.167 0.000 1.062 82 W CA -0.842 56.616 57.345 0.189 0.000 1.215 82 W CB 2.030 31.548 29.460 0.097 0.000 1.340 82 W HN 0.452 nan 8.180 nan 0.000 0.516 83 S N 7.370 122.597 115.700 -0.789 0.000 2.746 83 S HA 0.307 4.777 4.470 0.000 0.000 0.273 83 S C -1.559 172.153 174.600 -1.480 0.000 1.172 83 S CA -1.425 56.123 58.200 -1.087 0.000 1.116 83 S CB 1.583 64.251 63.200 -0.887 0.000 1.057 83 S HN 0.449 nan 8.310 nan 0.000 0.483 84 P HA 0.133 nan 4.420 nan 0.000 0.241 84 P C -0.200 176.817 177.300 -0.471 0.000 1.191 84 P CA 0.621 63.205 63.100 -0.860 0.000 0.771 84 P CB -0.146 31.326 31.700 -0.380 0.000 0.929 85 D N -2.959 117.157 120.400 -0.475 0.000 2.865 85 D HA 0.044 4.684 4.640 0.000 0.000 0.347 85 D C 0.114 176.282 176.300 -0.221 0.000 1.498 85 D CA -0.876 52.957 54.000 -0.279 0.000 0.787 85 D CB -1.362 39.307 40.800 -0.219 0.000 1.190 85 D HN -0.071 nan 8.370 nan 0.000 0.445 86 H N 1.017 119.800 119.070 -0.478 0.000 2.889 86 H HA -0.259 4.297 4.556 0.000 0.000 0.324 86 H C -0.555 174.549 175.328 -0.373 0.000 1.274 86 H CA 0.800 56.552 56.048 -0.492 0.000 1.176 86 H CB -1.895 27.732 29.762 -0.225 0.000 1.479 86 H HN 0.426 nan 8.280 nan 0.000 0.438 87 Y N -4.021 116.152 120.300 -0.211 0.000 4.881 87 Y HA -0.363 4.187 4.550 0.001 0.000 0.241 87 Y C 1.917 177.593 175.900 -0.373 0.000 0.985 87 Y CA 1.671 59.553 58.100 -0.364 0.000 1.976 87 Y CB -2.045 36.556 38.460 0.234 0.000 1.528 87 Y HN 0.473 nan 8.280 nan 0.000 0.581 88 A N -0.062 122.630 122.820 -0.213 0.000 1.933 88 A HA 0.119 4.440 4.320 0.000 0.000 0.218 88 A C 1.479 178.938 177.584 -0.208 0.000 1.175 88 A CA 2.078 54.022 52.037 -0.154 0.000 0.628 88 A CB -0.351 18.569 19.000 -0.133 0.000 0.814 88 A HN 0.737 nan 8.150 nan 0.000 0.444 89 T N -5.207 109.111 114.554 -0.394 0.000 2.865 89 T HA 0.695 5.045 4.350 0.000 0.000 0.294 89 T C -0.900 173.441 174.700 -0.599 0.000 1.119 89 T CA -0.733 61.178 62.100 -0.315 0.000 1.007 89 T CB 1.524 70.290 68.868 -0.169 0.000 1.225 89 T HN 0.124 nan 8.240 nan 0.000 0.515 90 F N 0.192 120.124 119.950 -0.031 0.000 2.581 90 F HA 0.503 5.030 4.527 0.000 0.000 0.311 90 F C -0.323 175.530 175.800 0.088 0.000 1.113 90 F CA -0.897 57.103 58.000 0.000 0.000 0.935 90 F CB 2.700 41.694 39.000 -0.011 0.000 1.232 90 F HN 0.563 nan 8.300 nan 0.000 0.445 91 Q N 1.643 121.663 119.800 0.367 0.000 2.337 91 Q HA 0.365 4.705 4.340 0.000 0.000 0.266 91 Q C -1.123 175.103 176.000 0.376 0.000 1.023 91 Q CA -1.050 54.953 55.803 0.332 0.000 0.829 91 Q CB 2.997 31.932 28.738 0.329 0.000 1.306 91 Q HN 0.551 nan 8.270 nan 0.000 0.449 92 E N 2.442 122.807 120.200 0.274 0.000 2.259 92 E HA 0.178 4.529 4.350 0.000 0.000 0.281 92 E C -0.871 175.760 176.600 0.052 0.000 1.037 92 E CA -0.293 56.174 56.400 0.112 0.000 0.854 92 E CB 0.650 30.389 29.700 0.064 0.000 1.051 92 E HN 0.452 nan 8.360 nan 0.000 0.409 93 I N 4.007 124.567 120.570 -0.016 0.000 2.396 93 I HA 0.020 4.190 4.170 0.000 0.000 0.289 93 I C 0.111 176.203 176.117 -0.042 0.000 1.056 93 I CA -0.139 61.157 61.300 -0.007 0.000 1.365 93 I CB 0.674 38.671 38.000 -0.005 0.000 1.407 93 I HN 0.486 nan 8.210 nan 0.000 0.509 94 D N 9.807 130.193 120.400 -0.023 0.000 2.380 94 D HA 0.181 4.821 4.640 0.000 0.000 0.230 94 D C -1.515 174.767 176.300 -0.030 0.000 1.154 94 D CA -2.308 51.678 54.000 -0.023 0.000 0.859 94 D CB 1.251 42.045 40.800 -0.009 0.000 1.045 94 D HN 0.239 nan 8.370 nan 0.000 0.495 95 P HA -0.016 nan 4.420 nan 0.000 0.237 95 P C 0.994 178.279 177.300 -0.025 0.000 1.178 95 P CA 0.355 63.436 63.100 -0.031 0.000 0.766 95 P CB 0.495 32.177 31.700 -0.029 0.000 0.876 96 R N -0.401 120.087 120.500 -0.020 0.000 2.115 96 R HA 0.000 4.341 4.340 0.000 0.000 0.226 96 R C 1.381 177.670 176.300 -0.017 0.000 1.100 96 R CA 1.093 57.183 56.100 -0.015 0.000 0.980 96 R CB -0.456 29.838 30.300 -0.010 0.000 0.875 96 R HN 0.380 nan 8.270 nan 0.000 0.445 97 c N 0.000 118.588 118.600 -0.020 0.000 2.653 97 c HA 0.000 4.570 4.570 0.000 0.000 0.325 97 c CA 0.000 56.316 56.329 -0.021 0.000 1.963 97 c CB 0.000 42.501 42.510 -0.015 0.000 2.134 97 c HN 0.000 nan 8.230 nan 0.000 0.568