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 3kiu_1_f DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 0.257 120.695 120.500 -0.103 0.000 2.836 2 R HA 0.747 5.088 4.340 0.000 0.000 0.269 2 R C -0.547 175.445 176.300 -0.514 0.000 1.010 2 R CA -1.079 54.825 56.100 -0.327 0.000 0.930 2 R CB 2.996 33.020 30.300 -0.459 0.000 1.218 2 R HN 0.560 nan 8.270 nan 0.000 0.473 3 R N 1.637 121.841 120.500 -0.495 0.000 2.254 3 R HA 0.312 4.652 4.340 0.000 0.000 0.318 3 R C -1.246 174.752 176.300 -0.502 0.000 1.031 3 R CA -0.073 55.812 56.100 -0.358 0.000 0.905 3 R CB 0.505 30.708 30.300 -0.161 0.000 1.050 3 R HN 0.483 nan 8.270 nan 0.000 0.456 4 Y N 1.023 121.302 120.300 -0.033 0.000 2.570 4 Y HA 0.269 4.819 4.550 0.000 0.000 0.345 4 Y C -0.150 175.683 175.900 -0.112 0.000 1.014 4 Y CA -0.993 57.076 58.100 -0.052 0.000 1.063 4 Y CB 2.146 40.568 38.460 -0.062 0.000 1.272 4 Y HN 0.496 nan 8.280 nan 0.000 0.477 5 E N 1.335 121.579 120.200 0.073 0.000 2.969 5 E HA 0.272 4.622 4.350 0.000 0.000 0.213 5 E C -1.172 175.314 176.600 -0.191 0.000 1.107 5 E CA -0.316 56.012 56.400 -0.120 0.000 1.007 5 E CB 0.797 30.584 29.700 0.145 0.000 1.326 5 E HN 0.335 nan 8.360 nan 0.000 0.432 6 V N 2.903 122.654 119.914 -0.273 0.000 2.459 6 V HA -0.107 4.013 4.120 0.000 0.000 0.255 6 V C 0.620 176.542 176.094 -0.288 0.000 1.015 6 V CA 0.545 62.679 62.300 -0.278 0.000 1.163 6 V CB -1.238 30.376 31.823 -0.348 0.000 1.109 6 V HN 0.487 nan 8.190 nan 0.000 0.473 7 N N 4.690 123.319 118.700 -0.119 0.000 2.408 7 N HA 0.752 5.492 4.740 0.000 0.000 0.260 7 N C -0.551 174.890 175.510 -0.113 0.000 1.242 7 N CA -0.649 52.395 53.050 -0.010 0.000 0.959 7 N CB 1.433 39.988 38.487 0.114 0.000 1.201 7 N HN 0.438 nan 8.380 nan 0.000 0.511 8 I N 0.375 120.891 120.570 -0.089 0.000 2.800 8 I HA 0.166 4.336 4.170 0.000 0.000 0.294 8 I C -1.541 174.451 176.117 -0.208 0.000 1.538 8 I CA -0.720 60.490 61.300 -0.149 0.000 1.010 8 I CB 2.297 40.195 38.000 -0.169 0.000 1.381 8 I HN 0.146 nan 8.210 nan 0.000 0.462 9 V N 5.594 125.362 119.914 -0.244 0.000 2.668 9 V HA 0.521 4.641 4.120 0.000 0.000 0.304 9 V C -0.642 175.360 176.094 -0.153 0.000 1.071 9 V CA -0.442 61.644 62.300 -0.357 0.000 0.894 9 V CB 1.874 33.335 31.823 -0.604 0.000 1.008 9 V HN 0.398 nan 8.190 nan 0.000 0.425 10 L N 2.292 123.492 121.223 -0.039 0.000 2.299 10 L HA 0.590 4.930 4.340 0.000 0.000 0.268 10 L C 0.632 177.522 176.870 0.032 0.000 1.012 10 L CA -0.689 54.158 54.840 0.013 0.000 0.816 10 L CB 0.703 42.794 42.059 0.053 0.000 1.355 10 L HN 0.535 nan 8.230 nan 0.000 0.457 11 N N 2.751 121.460 118.700 0.015 0.000 2.414 11 N HA 0.018 4.758 4.740 0.000 0.000 0.268 11 N C -1.980 173.552 175.510 0.036 0.000 1.286 11 N CA -0.719 52.340 53.050 0.016 0.000 0.896 11 N CB 0.819 39.305 38.487 -0.002 0.000 1.093 11 N HN 0.347 nan 8.380 nan 0.000 0.480 12 P HA 0.114 nan 4.420 nan 0.000 0.259 12 P C -0.787 176.542 177.300 0.048 0.000 1.480 12 P CA 0.212 63.367 63.100 0.091 0.000 0.842 12 P CB 0.032 31.799 31.700 0.112 0.000 1.513 13 N N 0.367 119.077 118.700 0.016 0.000 2.622 13 N HA 0.229 4.969 4.740 0.000 0.000 0.293 13 N C -0.595 174.906 175.510 -0.015 0.000 1.788 13 N CA -0.096 52.957 53.050 0.005 0.000 0.860 13 N CB 0.956 39.449 38.487 0.010 0.000 1.388 13 N HN 0.186 nan 8.380 nan 0.000 0.496 14 L N 0.857 122.056 121.223 -0.040 0.000 2.346 14 L HA 0.412 4.752 4.340 0.000 0.000 0.276 14 L C -0.035 176.795 176.870 -0.067 0.000 1.006 14 L CA -1.132 53.675 54.840 -0.057 0.000 0.817 14 L CB 1.677 43.687 42.059 -0.081 0.000 1.272 14 L HN 0.129 nan 8.230 nan 0.000 0.421 15 D N 1.219 121.589 120.400 -0.050 0.000 2.382 15 D HA -0.031 4.609 4.640 0.000 0.000 0.240 15 D C 1.056 177.317 176.300 -0.064 0.000 1.146 15 D CA -0.537 53.436 54.000 -0.045 0.000 0.897 15 D CB 0.715 41.498 40.800 -0.029 0.000 1.197 15 D HN 0.498 nan 8.370 nan 0.000 0.432 16 Q N 1.702 121.466 119.800 -0.059 0.000 2.268 16 Q HA -0.235 4.105 4.340 0.000 0.000 0.210 16 Q C 1.274 177.240 176.000 -0.057 0.000 0.988 16 Q CA 1.560 57.322 55.803 -0.068 0.000 0.883 16 Q CB -0.945 27.769 28.738 -0.040 0.000 0.911 16 Q HN 0.492 nan 8.270 nan 0.000 0.430 17 S N 1.615 117.290 115.700 -0.041 0.000 2.343 17 S HA -0.157 4.314 4.470 0.000 0.000 0.212 17 S C 1.977 176.555 174.600 -0.036 0.000 1.033 17 S CA 1.152 59.334 58.200 -0.031 0.000 1.004 17 S CB -0.327 62.860 63.200 -0.021 0.000 0.977 17 S HN 0.455 nan 8.310 nan 0.000 0.427 18 Q N 0.838 120.615 119.800 -0.038 0.000 2.065 18 Q HA -0.239 4.101 4.340 0.000 0.000 0.213 18 Q C 2.266 178.235 176.000 -0.050 0.000 1.012 18 Q CA 1.899 57.679 55.803 -0.037 0.000 0.876 18 Q CB -0.634 28.081 28.738 -0.039 0.000 0.954 18 Q HN 0.448 nan 8.270 nan 0.000 0.413 19 L N 0.088 121.259 121.223 -0.086 0.000 2.021 19 L HA -0.285 4.055 4.340 0.000 0.000 0.215 19 L C 2.258 179.081 176.870 -0.079 0.000 1.074 19 L CA 1.683 56.445 54.840 -0.130 0.000 0.760 19 L CB -0.391 41.516 42.059 -0.254 0.000 0.889 19 L HN 0.300 nan 8.230 nan 0.000 0.433 20 A N -0.512 122.273 122.820 -0.057 0.000 1.969 20 A HA -0.132 4.188 4.320 0.000 0.000 0.218 20 A C 2.074 179.656 177.584 -0.004 0.000 1.169 20 A CA 1.178 53.203 52.037 -0.021 0.000 0.635 20 A CB -0.478 18.512 19.000 -0.017 0.000 0.810 20 A HN 0.421 nan 8.150 nan 0.000 0.445 21 L N 0.021 121.238 121.223 -0.011 0.000 1.948 21 L HA -0.141 4.199 4.340 0.000 0.000 0.212 21 L C 2.653 179.527 176.870 0.007 0.000 1.074 21 L CA 1.881 56.720 54.840 -0.001 0.000 0.753 21 L CB -1.714 40.341 42.059 -0.007 0.000 0.888 21 L HN 0.419 nan 8.230 nan 0.000 0.432 22 E N 0.235 120.435 120.200 0.000 0.000 2.049 22 E HA -0.293 4.057 4.350 0.000 0.000 0.198 22 E C 2.039 178.660 176.600 0.034 0.000 1.007 22 E CA 1.201 57.606 56.400 0.008 0.000 0.809 22 E CB -0.372 29.327 29.700 -0.002 0.000 0.749 22 E HN 0.368 nan 8.360 nan 0.000 0.450 23 K N 0.883 121.311 120.400 0.047 0.000 2.362 23 K HA -0.194 4.126 4.320 0.000 0.000 0.202 23 K C 1.913 178.574 176.600 0.101 0.000 1.045 23 K CA 1.374 57.722 56.287 0.102 0.000 0.936 23 K CB 0.142 32.701 32.500 0.098 0.000 0.747 23 K HN 0.080 nan 8.250 nan 0.000 0.467 24 E N 0.273 120.510 120.200 0.061 0.000 2.389 24 E HA -0.068 4.282 4.350 0.000 0.000 0.199 24 E C 1.787 178.418 176.600 0.052 0.000 0.978 24 E CA 0.051 56.484 56.400 0.055 0.000 0.912 24 E CB 0.151 29.871 29.700 0.034 0.000 0.907 24 E HN 0.182 nan 8.360 nan 0.000 0.494 25 I N 1.913 122.507 120.570 0.041 0.000 2.286 25 I HA -0.199 3.971 4.170 0.000 0.000 0.248 25 I C 2.512 178.650 176.117 0.035 0.000 1.115 25 I CA 0.794 62.112 61.300 0.031 0.000 1.392 25 I CB -0.702 37.307 38.000 0.016 0.000 1.065 25 I HN 0.154 nan 8.210 nan 0.000 0.418 26 I N 0.522 121.118 120.570 0.045 0.000 2.151 26 I HA -0.352 3.818 4.170 0.000 0.000 0.243 26 I C 2.585 178.754 176.117 0.087 0.000 1.080 26 I CA 1.214 62.537 61.300 0.039 0.000 1.339 26 I CB -0.471 37.574 38.000 0.076 0.000 1.039 26 I HN 0.306 nan 8.210 nan 0.000 0.409 27 Q N 0.701 120.578 119.800 0.129 0.000 2.096 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 27 Q C 2.262 178.312 176.000 0.083 0.000 0.982 27 Q CA 1.566 57.441 55.803 0.119 0.000 0.850 27 Q CB -0.535 28.253 28.738 0.083 0.000 0.901 27 Q HN 0.565 nan 8.270 nan 0.000 0.422 28 R N 0.562 121.102 120.500 0.068 0.000 2.070 28 R HA -0.105 4.235 4.340 0.000 0.000 0.232 28 R C 2.434 178.790 176.300 0.093 0.000 1.138 28 R CA 1.243 57.383 56.100 0.068 0.000 0.936 28 R CB -0.654 29.680 30.300 0.057 0.000 0.839 28 R HN 0.291 nan 8.270 nan 0.000 0.429 29 A N 1.859 124.722 122.820 0.071 0.000 1.873 29 A HA -0.262 4.058 4.320 0.000 0.000 0.219 29 A C 2.205 179.851 177.584 0.104 0.000 1.269 29 A CA 2.000 54.072 52.037 0.058 0.000 0.671 29 A CB -1.181 17.757 19.000 -0.102 0.000 0.842 29 A HN 0.251 nan 8.150 nan 0.000 0.460 30 L N -1.199 120.041 121.223 0.027 0.000 1.965 30 L HA -0.340 4.000 4.340 0.000 0.000 0.226 30 L C 2.707 179.657 176.870 0.134 0.000 1.083 30 L CA 2.387 57.262 54.840 0.058 0.000 0.790 30 L CB -1.196 40.908 42.059 0.075 0.000 0.898 30 L HN 0.670 nan 8.230 nan 0.000 0.439 31 E N 0.536 120.802 120.200 0.110 0.000 2.208 31 E HA -0.275 4.075 4.350 0.000 0.000 0.202 31 E C 1.824 178.487 176.600 0.105 0.000 1.014 31 E CA 1.985 58.441 56.400 0.094 0.000 0.819 31 E CB -0.118 29.623 29.700 0.069 0.000 0.735 31 E HN 0.602 nan 8.360 nan 0.000 0.469 32 N N -1.240 117.554 118.700 0.155 0.000 2.250 32 N HA -0.122 4.618 4.740 0.000 0.000 0.181 32 N C 1.078 176.608 175.510 0.034 0.000 1.017 32 N CA 0.729 53.837 53.050 0.096 0.000 0.866 32 N CB -0.044 38.506 38.487 0.104 0.000 0.985 32 N HN 0.187 nan 8.380 nan 0.000 0.429 33 Y N 0.166 120.465 120.300 -0.002 0.000 2.578 33 Y HA 0.162 4.712 4.550 0.000 0.000 0.297 33 Y C 1.745 177.648 175.900 0.005 0.000 1.176 33 Y CA 0.301 58.398 58.100 -0.005 0.000 1.315 33 Y CB -0.057 38.392 38.460 -0.018 0.000 1.031 33 Y HN 0.134 nan 8.280 nan 0.000 0.524 34 G N -0.610 108.267 108.800 0.128 0.000 2.176 34 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 34 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 34 G C 0.401 175.357 174.900 0.092 0.000 0.986 34 G CA -0.193 44.958 45.100 0.085 0.000 0.643 34 G HN 0.614 nan 8.290 nan 0.000 0.522 35 A N 0.815 123.702 122.820 0.113 0.000 2.476 35 A HA 0.568 4.888 4.320 0.000 0.000 0.275 35 A C 0.816 178.443 177.584 0.071 0.000 1.133 35 A CA 0.582 52.673 52.037 0.090 0.000 0.797 35 A CB 0.070 19.115 19.000 0.075 0.000 1.081 35 A HN 0.597 nan 8.150 nan 0.000 0.510 36 R N 3.142 123.677 120.500 0.059 0.000 2.346 36 R HA 0.540 4.880 4.340 0.000 0.000 0.311 36 R C -0.873 175.449 176.300 0.036 0.000 0.983 36 R CA -0.370 55.755 56.100 0.042 0.000 0.880 36 R CB 1.039 31.359 30.300 0.034 0.000 1.100 36 R HN 0.487 nan 8.270 nan 0.000 0.453 37 V N 3.195 123.125 119.914 0.026 0.000 2.973 37 V HA 0.383 4.503 4.120 0.000 0.000 0.314 37 V C 0.451 176.546 176.094 0.002 0.000 1.066 37 V CA -0.443 61.864 62.300 0.011 0.000 1.021 37 V CB 1.741 33.560 31.823 -0.007 0.000 1.076 37 V HN 0.920 nan 8.190 nan 0.000 0.462 38 E N 0.240 120.438 120.200 -0.003 0.000 4.452 38 E HA 0.358 4.708 4.350 0.000 0.000 0.189 38 E C -0.464 176.160 176.600 0.039 0.000 1.163 38 E CA -0.970 55.441 56.400 0.018 0.000 0.841 38 E CB 0.476 30.193 29.700 0.029 0.000 2.367 38 E HN 0.506 nan 8.360 nan 0.000 0.483 39 K N 0.956 121.417 120.400 0.102 0.000 2.274 39 K HA 0.219 4.539 4.320 0.000 0.000 0.255 39 K C -0.519 176.209 176.600 0.214 0.000 1.005 39 K CA 0.342 56.760 56.287 0.219 0.000 0.864 39 K CB 0.666 33.429 32.500 0.438 0.000 1.013 39 K HN 0.157 nan 8.250 nan 0.000 0.519 40 V N 1.626 121.755 119.914 0.359 0.000 3.572 40 V HA 0.017 4.137 4.120 0.000 0.000 0.245 40 V C -0.946 175.321 176.094 0.288 0.000 0.932 40 V CA -0.410 62.048 62.300 0.263 0.000 1.085 40 V CB 0.542 32.294 31.823 -0.120 0.000 0.913 40 V HN 0.781 nan 8.190 nan 0.000 0.505 41 E N 3.159 123.656 120.200 0.495 0.000 2.855 41 E HA 0.495 4.845 4.350 0.000 0.000 0.259 41 E C 0.081 176.805 176.600 0.206 0.000 1.390 41 E CA -0.118 56.403 56.400 0.202 0.000 1.069 41 E CB 0.990 30.691 29.700 0.002 0.000 1.172 41 E HN 0.703 nan 8.360 nan 0.000 0.668 42 E N 0.178 120.441 120.200 0.104 0.000 3.451 42 E HA 0.042 4.392 4.350 0.000 0.000 0.263 42 E C -0.517 176.051 176.600 -0.053 0.000 1.087 42 E CA 0.023 56.469 56.400 0.076 0.000 1.287 42 E CB -0.327 29.439 29.700 0.110 0.000 1.227 42 E HN 0.284 nan 8.360 nan 0.000 0.390 43 L N 1.075 122.260 121.223 -0.063 0.000 2.865 43 L HA -0.025 4.315 4.340 0.000 0.000 0.249 43 L C 1.491 178.234 176.870 -0.212 0.000 1.187 43 L CA 1.671 56.434 54.840 -0.128 0.000 0.856 43 L CB -1.688 40.273 42.059 -0.163 0.000 1.023 43 L HN 0.556 nan 8.230 nan 0.000 0.461 44 G N -0.433 108.106 108.800 -0.435 0.000 2.566 44 G HA2 -0.369 3.591 3.960 0.000 0.000 0.308 44 G HA3 -0.369 3.591 3.960 0.000 0.000 0.308 44 G C 0.097 174.713 174.900 -0.474 0.000 1.317 44 G CA 0.204 44.770 45.100 -0.890 0.000 0.930 44 G HN 0.409 nan 8.290 nan 0.000 0.547 45 L N 0.031 121.243 121.223 -0.019 0.000 2.506 45 L HA 0.579 4.919 4.340 0.000 0.000 0.281 45 L C 0.797 177.707 176.870 0.066 0.000 1.228 45 L CA 0.164 55.109 54.840 0.175 0.000 0.850 45 L CB 0.187 42.392 42.059 0.245 0.000 1.110 45 L HN 0.750 nan 8.230 nan 0.000 0.496 46 R N 3.958 124.520 120.500 0.103 0.000 2.604 46 R HA 0.326 4.666 4.340 0.000 0.000 0.261 46 R C -1.195 175.122 176.300 0.028 0.000 1.080 46 R CA -1.028 55.057 56.100 -0.025 0.000 0.917 46 R CB 1.635 31.769 30.300 -0.276 0.000 1.252 46 R HN 0.678 nan 8.270 nan 0.000 0.456 47 R N 1.719 122.207 120.500 -0.020 0.000 2.643 47 R HA 0.286 4.626 4.340 0.000 0.000 0.270 47 R C -0.173 176.111 176.300 -0.027 0.000 1.061 47 R CA 0.131 56.227 56.100 -0.007 0.000 1.107 47 R CB 0.529 30.817 30.300 -0.020 0.000 0.999 47 R HN 0.336 nan 8.270 nan 0.000 0.460 48 L N 1.394 122.603 121.223 -0.024 0.000 2.334 48 L HA 0.348 4.688 4.340 0.000 0.000 0.272 48 L C 1.145 177.945 176.870 -0.118 0.000 1.020 48 L CA -0.438 54.346 54.840 -0.093 0.000 0.812 48 L CB 1.729 43.707 42.059 -0.136 0.000 1.264 48 L HN 0.754 nan 8.230 nan 0.000 0.439 49 A N 1.951 124.661 122.820 -0.183 0.000 1.930 49 A HA -0.053 4.267 4.320 0.000 0.000 0.217 49 A C 0.358 177.946 177.584 0.007 0.000 1.175 49 A CA 1.261 53.251 52.037 -0.078 0.000 0.627 49 A CB -0.316 18.663 19.000 -0.035 0.000 0.815 49 A HN 0.678 nan 8.150 nan 0.000 0.443 50 Y N -2.533 117.789 120.300 0.037 0.000 2.512 50 Y HA 0.699 5.249 4.550 0.000 0.000 0.348 50 Y C -3.024 172.897 175.900 0.035 0.000 0.990 50 Y CA -3.497 54.621 58.100 0.030 0.000 1.033 50 Y CB 0.831 39.306 38.460 0.026 0.000 1.259 50 Y HN -0.109 nan 8.280 nan 0.000 0.461 51 P HA 0.207 nan 4.420 nan 0.000 0.271 51 P C -0.625 176.811 177.300 0.226 0.000 1.220 51 P CA 0.357 63.554 63.100 0.162 0.000 0.768 51 P CB 1.370 33.138 31.700 0.113 0.000 0.848 52 I N 2.770 123.424 120.570 0.140 0.000 2.371 52 I HA 0.295 4.465 4.170 0.000 0.000 0.282 52 I C 0.626 176.788 176.117 0.076 0.000 1.031 52 I CA -0.530 60.854 61.300 0.140 0.000 1.180 52 I CB 0.745 38.806 38.000 0.102 0.000 1.336 52 I HN 0.554 nan 8.210 nan 0.000 0.467 53 A N 5.825 128.686 122.820 0.068 0.000 2.930 53 A HA -0.218 4.102 4.320 0.000 0.000 0.273 53 A C 1.236 178.842 177.584 0.037 0.000 1.435 53 A CA 1.049 53.110 52.037 0.041 0.000 0.780 53 A CB -1.356 17.661 19.000 0.028 0.000 1.034 53 A HN 0.820 nan 8.150 nan 0.000 0.562 54 K N -2.074 118.354 120.400 0.046 0.000 3.578 54 K HA -0.182 4.138 4.320 0.000 0.000 0.270 54 K C -0.251 176.373 176.600 0.040 0.000 1.003 54 K CA 1.552 57.862 56.287 0.040 0.000 1.128 54 K CB -1.951 30.566 32.500 0.028 0.000 1.341 54 K HN 0.842 nan 8.250 nan 0.000 0.499 55 D N 3.072 123.496 120.400 0.041 0.000 2.342 55 D HA 0.078 4.718 4.640 0.000 0.000 0.260 55 D C -1.258 175.067 176.300 0.043 0.000 1.278 55 D CA -1.127 52.896 54.000 0.039 0.000 0.910 55 D CB 0.855 41.676 40.800 0.036 0.000 1.079 55 D HN 0.118 nan 8.370 nan 0.000 0.496 56 P HA -0.046 nan 4.420 nan 0.000 0.245 56 P C -0.026 177.294 177.300 0.032 0.000 1.212 56 P CA 0.536 63.656 63.100 0.034 0.000 0.774 56 P CB 0.830 32.549 31.700 0.032 0.000 0.999 57 Q N -1.213 118.616 119.800 0.049 0.000 2.683 57 Q HA 0.741 5.081 4.340 0.000 0.000 0.302 57 Q C -0.593 175.468 176.000 0.101 0.000 1.042 57 Q CA -0.972 54.879 55.803 0.079 0.000 0.773 57 Q CB 2.331 31.117 28.738 0.080 0.000 1.508 57 Q HN -0.021 nan 8.270 nan 0.000 0.459 58 G N 0.110 109.012 108.800 0.171 0.000 2.716 58 G HA2 0.280 4.240 3.960 0.000 0.000 0.299 58 G HA3 0.280 4.240 3.960 0.000 0.000 0.299 58 G C -2.394 172.646 174.900 0.233 0.000 1.450 58 G CA -0.555 44.622 45.100 0.129 0.000 0.968 58 G HN 0.410 nan 8.290 nan 0.000 0.566 59 Y N 2.303 122.633 120.300 0.050 0.000 2.480 59 Y HA 0.605 5.155 4.550 0.000 0.000 0.341 59 Y C -0.416 175.519 175.900 0.058 0.000 1.031 59 Y CA -0.459 57.709 58.100 0.114 0.000 1.295 59 Y CB 0.224 38.721 38.460 0.062 0.000 1.162 59 Y HN 0.343 nan 8.280 nan 0.000 0.523 60 F N 5.647 125.413 119.950 -0.307 0.000 2.377 60 F HA 0.465 4.992 4.527 0.000 0.000 0.328 60 F C -0.321 175.395 175.800 -0.140 0.000 1.094 60 F CA -0.267 57.639 58.000 -0.157 0.000 1.093 60 F CB 0.861 39.788 39.000 -0.121 0.000 1.214 60 F HN 0.365 nan 8.300 nan 0.000 0.518 61 L N 0.112 121.466 121.223 0.218 0.000 2.833 61 L HA 0.640 4.980 4.340 0.000 0.000 0.241 61 L C -1.761 175.410 176.870 0.501 0.000 1.584 61 L CA -0.889 54.153 54.840 0.338 0.000 1.637 61 L CB 1.035 43.327 42.059 0.388 0.000 1.875 61 L HN 0.681 nan 8.230 nan 0.000 0.540 62 W N 0.156 121.654 121.300 0.329 0.000 3.962 62 W HA 0.214 4.874 4.660 0.000 0.000 0.281 62 W C -2.496 174.368 176.519 0.574 0.000 1.043 62 W CA -0.876 56.635 57.345 0.277 0.000 1.154 62 W CB -0.740 28.829 29.460 0.181 0.000 1.023 62 W HN 0.305 nan 8.180 nan 0.000 0.558 63 Y N 5.037 124.908 120.300 -0.715 0.000 2.442 63 Y HA 0.374 4.924 4.550 0.000 0.000 0.344 63 Y C 0.107 175.360 175.900 -1.079 0.000 0.976 63 Y CA -1.507 56.167 58.100 -0.709 0.000 1.040 63 Y CB 2.554 40.837 38.460 -0.294 0.000 1.228 63 Y HN 0.360 nan 8.280 nan 0.000 0.451 64 Q N 4.307 123.622 119.800 -0.808 0.000 2.398 64 Q HA 0.508 4.848 4.340 0.000 0.000 0.251 64 Q C -1.247 174.656 176.000 -0.163 0.000 0.999 64 Q CA -0.520 54.987 55.803 -0.493 0.000 0.874 64 Q CB 1.402 29.991 28.738 -0.249 0.000 1.215 64 Q HN 0.696 nan 8.270 nan 0.000 0.470 65 V N 0.820 120.685 119.914 -0.080 0.000 3.182 65 V HA 0.691 4.811 4.120 0.000 0.000 0.311 65 V C -1.150 174.957 176.094 0.023 0.000 1.221 65 V CA -0.807 61.493 62.300 -0.000 0.000 1.060 65 V CB 2.058 33.904 31.823 0.039 0.000 1.164 65 V HN 0.852 nan 8.190 nan 0.000 0.466 66 E N 1.844 122.068 120.200 0.040 0.000 2.316 66 E HA 0.607 4.957 4.350 0.000 0.000 0.254 66 E C -0.931 175.715 176.600 0.077 0.000 0.902 66 E CA -0.648 55.768 56.400 0.026 0.000 0.801 66 E CB 1.426 31.124 29.700 -0.002 0.000 1.270 66 E HN 0.941 nan 8.360 nan 0.000 0.414 67 M N 2.034 121.726 119.600 0.152 0.000 2.691 67 M HA 0.693 5.173 4.480 0.000 0.000 0.293 67 M C -2.757 173.652 176.300 0.183 0.000 1.259 67 M CA -2.415 52.980 55.300 0.159 0.000 0.827 67 M CB 2.415 35.115 32.600 0.167 0.000 1.753 67 M HN 0.024 nan 8.290 nan 0.000 0.465 68 P HA 0.064 nan 4.420 nan 0.000 0.275 68 P C 0.232 177.618 177.300 0.144 0.000 1.276 68 P CA 0.123 63.292 63.100 0.115 0.000 0.782 68 P CB 0.483 32.227 31.700 0.073 0.000 0.851 69 E N 5.227 125.545 120.200 0.196 0.000 2.113 69 E HA -0.300 4.050 4.350 0.000 0.000 0.210 69 E C 0.884 177.532 176.600 0.079 0.000 1.040 69 E CA 2.185 58.708 56.400 0.205 0.000 0.847 69 E CB -1.551 28.277 29.700 0.214 0.000 0.755 69 E HN 0.550 nan 8.360 nan 0.000 0.459 70 D N 0.939 121.377 120.400 0.064 0.000 2.357 70 D HA -0.215 4.425 4.640 0.000 0.000 0.216 70 D C 1.445 177.764 176.300 0.032 0.000 0.973 70 D CA 0.968 54.990 54.000 0.037 0.000 0.912 70 D CB -0.406 40.413 40.800 0.031 0.000 0.900 70 D HN 0.344 nan 8.370 nan 0.000 0.501 71 R N -0.124 120.404 120.500 0.047 0.000 2.476 71 R HA 0.160 4.500 4.340 0.000 0.000 0.276 71 R C 1.978 178.323 176.300 0.074 0.000 0.941 71 R CA -0.102 56.050 56.100 0.086 0.000 1.088 71 R CB 0.717 31.090 30.300 0.121 0.000 1.216 71 R HN 0.025 nan 8.270 nan 0.000 0.533 72 V N 1.467 121.350 119.914 -0.050 0.000 2.490 72 V HA -0.231 3.889 4.120 0.000 0.000 0.250 72 V C 1.418 177.404 176.094 -0.180 0.000 1.061 72 V CA 1.881 64.057 62.300 -0.206 0.000 1.064 72 V CB -0.180 31.356 31.823 -0.479 0.000 0.670 72 V HN 0.348 nan 8.190 nan 0.000 0.461 73 N N 0.001 118.638 118.700 -0.105 0.000 2.300 73 N HA -0.094 4.646 4.740 0.000 0.000 0.179 73 N C 1.503 176.985 175.510 -0.047 0.000 1.016 73 N CA 1.474 54.474 53.050 -0.085 0.000 0.876 73 N CB -0.322 38.133 38.487 -0.054 0.000 0.979 73 N HN 0.559 nan 8.380 nan 0.000 0.432 74 D N 1.110 121.529 120.400 0.033 0.000 2.144 74 D HA -0.131 4.509 4.640 0.000 0.000 0.199 74 D C 2.039 178.376 176.300 0.062 0.000 0.984 74 D CA 0.496 54.579 54.000 0.138 0.000 0.834 74 D CB 0.005 40.976 40.800 0.285 0.000 0.955 74 D HN 0.169 nan 8.370 nan 0.000 0.465 75 L N 1.247 122.347 121.223 -0.205 0.000 2.023 75 L HA -0.008 4.332 4.340 0.000 0.000 0.205 75 L C 2.229 178.851 176.870 -0.414 0.000 1.073 75 L CA 1.954 56.332 54.840 -0.769 0.000 0.745 75 L CB -0.935 40.689 42.059 -0.725 0.000 0.900 75 L HN -0.052 nan 8.230 nan 0.000 0.435 76 A N -0.173 122.483 122.820 -0.272 0.000 2.042 76 A HA -0.287 4.033 4.320 0.000 0.000 0.222 76 A C 2.570 180.061 177.584 -0.154 0.000 1.167 76 A CA 2.095 54.010 52.037 -0.204 0.000 0.649 76 A CB -0.793 18.107 19.000 -0.167 0.000 0.809 76 A HN 0.594 nan 8.150 nan 0.000 0.457 77 R N -0.582 119.843 120.500 -0.126 0.000 2.080 77 R HA -0.101 4.239 4.340 0.000 0.000 0.222 77 R C 2.079 178.330 176.300 -0.081 0.000 1.107 77 R CA 1.588 57.641 56.100 -0.078 0.000 0.980 77 R CB -0.247 30.030 30.300 -0.039 0.000 0.879 77 R HN 0.490 nan 8.270 nan 0.000 0.439 78 E N 0.961 121.096 120.200 -0.108 0.000 2.110 78 E HA -0.140 4.210 4.350 0.000 0.000 0.193 78 E C 2.059 178.589 176.600 -0.117 0.000 0.988 78 E CA 1.325 57.671 56.400 -0.091 0.000 0.804 78 E CB -0.252 29.374 29.700 -0.123 0.000 0.745 78 E HN 0.394 nan 8.360 nan 0.000 0.458 79 L N -0.301 120.817 121.223 -0.176 0.000 2.027 79 L HA -0.072 4.268 4.340 0.000 0.000 0.206 79 L C 2.724 179.528 176.870 -0.108 0.000 1.074 79 L CA 1.341 56.087 54.840 -0.156 0.000 0.745 79 L CB -0.378 41.559 42.059 -0.203 0.000 0.898 79 L HN 0.053 nan 8.230 nan 0.000 0.433 80 R N 0.081 120.520 120.500 -0.101 0.000 2.285 80 R HA -0.063 4.277 4.340 0.000 0.000 0.213 80 R C 1.955 178.224 176.300 -0.052 0.000 1.068 80 R CA 0.452 56.508 56.100 -0.074 0.000 1.004 80 R CB -0.232 30.026 30.300 -0.069 0.000 0.873 80 R HN 0.349 nan 8.270 nan 0.000 0.467 81 I N 1.017 121.559 120.570 -0.047 0.000 2.071 81 I HA -0.303 3.867 4.170 0.000 0.000 0.214 81 I C 0.545 176.646 176.117 -0.027 0.000 1.020 81 I CA 0.844 62.126 61.300 -0.030 0.000 1.334 81 I CB -0.488 37.499 38.000 -0.022 0.000 1.073 81 I HN 0.093 nan 8.210 nan 0.000 0.388 82 R N 2.447 122.932 120.500 -0.025 0.000 2.640 82 R HA -0.200 4.140 4.340 0.000 0.000 0.255 82 R C 0.513 176.800 176.300 -0.021 0.000 0.882 82 R CA 0.487 56.575 56.100 -0.020 0.000 1.082 82 R CB -0.815 29.472 30.300 -0.022 0.000 0.883 82 R HN 0.430 nan 8.270 nan 0.000 0.421 83 D N 2.260 122.651 120.400 -0.016 0.000 2.123 83 D HA -0.134 4.506 4.640 0.000 0.000 0.196 83 D C 1.357 177.647 176.300 -0.016 0.000 0.992 83 D CA 1.184 55.175 54.000 -0.014 0.000 0.833 83 D CB 0.003 40.797 40.800 -0.010 0.000 0.954 83 D HN 0.475 nan 8.370 nan 0.000 0.455 84 N N 0.276 118.966 118.700 -0.016 0.000 2.192 84 N HA -0.104 4.636 4.740 0.000 0.000 0.188 84 N C 0.231 175.727 175.510 -0.022 0.000 1.013 84 N CA 0.343 53.383 53.050 -0.016 0.000 0.863 84 N CB -0.003 38.474 38.487 -0.017 0.000 0.990 84 N HN 0.088 nan 8.380 nan 0.000 0.430 85 V N 2.792 122.689 119.914 -0.029 0.000 2.390 85 V HA 0.051 4.171 4.120 0.000 0.000 0.260 85 V C 1.290 177.357 176.094 -0.045 0.000 1.043 85 V CA 0.285 62.559 62.300 -0.044 0.000 1.047 85 V CB 0.150 31.941 31.823 -0.054 0.000 1.066 85 V HN 0.159 nan 8.190 nan 0.000 0.481 86 R N 3.590 124.058 120.500 -0.052 0.000 2.362 86 R HA 0.353 4.693 4.340 0.000 0.000 0.227 86 R C 0.263 176.533 176.300 -0.051 0.000 0.905 86 R CA -0.170 55.905 56.100 -0.043 0.000 1.067 86 R CB 0.454 30.734 30.300 -0.034 0.000 1.078 86 R HN 0.486 nan 8.270 nan 0.000 0.516 87 R N -0.371 120.083 120.500 -0.076 0.000 2.753 87 R HA 0.392 4.732 4.340 0.000 0.000 0.272 87 R C -1.820 174.423 176.300 -0.095 0.000 1.034 87 R CA -0.663 55.392 56.100 -0.076 0.000 0.869 87 R CB 2.071 32.315 30.300 -0.093 0.000 1.264 87 R HN -0.134 nan 8.270 nan 0.000 0.481 88 V N 1.947 121.812 119.914 -0.083 0.000 2.903 88 V HA 0.446 4.566 4.120 0.000 0.000 0.289 88 V C -0.751 175.298 176.094 -0.076 0.000 1.355 88 V CA -0.574 61.664 62.300 -0.103 0.000 0.953 88 V CB 2.265 34.015 31.823 -0.122 0.000 1.102 88 V HN 0.786 nan 8.190 nan 0.000 0.435 89 M N 5.265 124.822 119.600 -0.070 0.000 3.093 89 M HA 0.399 4.879 4.480 0.000 0.000 0.336 89 M C -1.242 175.031 176.300 -0.045 0.000 1.637 89 M CA -0.240 55.037 55.300 -0.038 0.000 0.543 89 M CB 1.001 33.607 32.600 0.010 0.000 1.571 89 M HN 0.459 nan 8.290 nan 0.000 0.431 90 V N 2.635 122.491 119.914 -0.096 0.000 2.458 90 V HA 0.081 4.201 4.120 0.000 0.000 0.287 90 V C 0.099 176.163 176.094 -0.049 0.000 1.009 90 V CA 0.197 62.428 62.300 -0.114 0.000 1.091 90 V CB 0.458 32.153 31.823 -0.213 0.000 0.960 90 V HN 0.442 nan 8.190 nan 0.000 0.476 91 V N 5.360 125.295 119.914 0.036 0.000 2.628 91 V HA 0.367 4.487 4.120 0.000 0.000 0.306 91 V C 0.193 176.431 176.094 0.240 0.000 1.045 91 V CA -1.200 61.164 62.300 0.107 0.000 0.905 91 V CB 2.029 33.916 31.823 0.107 0.000 0.997 91 V HN 0.888 nan 8.190 nan 0.000 0.436 92 K N 2.478 123.046 120.400 0.280 0.000 2.416 92 K HA 0.201 4.521 4.320 0.000 0.000 0.283 92 K C 0.240 176.907 176.600 0.111 0.000 1.037 92 K CA 0.161 56.623 56.287 0.291 0.000 0.995 92 K CB 0.533 33.158 32.500 0.207 0.000 0.938 92 K HN 0.706 nan 8.250 nan 0.000 0.475 93 S N 3.108 118.823 115.700 0.024 0.000 2.549 93 S HA 0.066 4.536 4.470 0.000 0.000 0.283 93 S C -0.587 174.028 174.600 0.025 0.000 1.320 93 S CA -0.311 57.912 58.200 0.038 0.000 1.058 93 S CB 0.652 63.860 63.200 0.014 0.000 0.882 93 S HN 0.587 nan 8.310 nan 0.000 0.498 94 Q N 1.550 121.385 119.800 0.059 0.000 2.496 94 Q HA 0.415 4.755 4.340 0.000 0.000 0.286 94 Q C -1.061 174.980 176.000 0.068 0.000 1.103 94 Q CA -0.850 54.983 55.803 0.051 0.000 0.813 94 Q CB 1.756 30.524 28.738 0.051 0.000 1.444 94 Q HN 0.591 nan 8.270 nan 0.000 0.443 95 E N 1.500 121.741 120.200 0.068 0.000 2.156 95 E HA 0.308 4.658 4.350 0.000 0.000 0.279 95 E C -2.328 174.337 176.600 0.108 0.000 0.965 95 E CA -1.886 54.561 56.400 0.078 0.000 0.789 95 E CB 0.571 30.312 29.700 0.068 0.000 1.098 95 E HN 0.274 nan 8.360 nan 0.000 0.397 96 P HA -0.154 nan 4.420 nan 0.000 0.259 96 P C -1.247 176.146 177.300 0.155 0.000 1.155 96 P CA 0.564 63.728 63.100 0.107 0.000 0.759 96 P CB 0.116 31.850 31.700 0.056 0.000 0.753 97 F N 5.007 124.964 119.950 0.010 0.000 2.308 97 F HA 0.346 4.873 4.527 0.000 0.000 0.370 97 F C -0.701 175.102 175.800 0.004 0.000 1.100 97 F CA -0.953 57.052 58.000 0.008 0.000 1.108 97 F CB 0.247 39.253 39.000 0.010 0.000 1.293 97 F HN 0.043 nan 8.300 nan 0.000 0.478 98 L N 5.520 126.583 121.223 -0.268 0.000 2.326 98 L HA 0.657 4.998 4.340 0.000 0.000 0.278 98 L C 0.136 176.836 176.870 -0.284 0.000 1.092 98 L CA -0.260 54.459 54.840 -0.202 0.000 0.810 98 L CB 1.138 43.115 42.059 -0.137 0.000 1.153 98 L HN 0.652 nan 8.230 nan 0.000 0.439 99 A N 2.607 125.342 122.820 -0.142 0.000 2.342 99 A HA 0.647 4.967 4.320 0.000 0.000 0.323 99 A C 0.084 177.625 177.584 -0.072 0.000 1.125 99 A CA -0.480 51.493 52.037 -0.107 0.000 0.785 99 A CB 0.311 19.294 19.000 -0.028 0.000 1.221 99 A HN 0.893 nan 8.150 nan 0.000 0.463 100 N N -0.764 117.896 118.700 -0.066 0.000 2.858 100 N HA -0.127 4.613 4.740 0.000 0.000 0.247 100 N C 0.076 175.553 175.510 -0.055 0.000 1.092 100 N CA 0.186 53.207 53.050 -0.048 0.000 0.675 100 N CB -0.977 37.490 38.487 -0.033 0.000 0.959 100 N HN 1.120 nan 8.380 nan 0.000 0.558 101 A N 0.000 122.778 122.820 -0.070 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 101 A CB 0.000 18.945 19.000 -0.091 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486