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 1d7j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.461 174.900 -0.731 0.000 0.946 1 G CA 0.000 44.400 45.100 -1.167 0.000 0.502 2 V N 0.024 119.685 119.914 -0.422 0.000 2.709 2 V HA 0.807 4.927 4.120 -0.000 0.000 0.308 2 V C -0.925 175.124 176.094 -0.075 0.000 1.062 2 V CA -0.493 61.716 62.300 -0.152 0.000 0.901 2 V CB 1.646 33.449 31.823 -0.032 0.000 1.003 2 V HN 0.983 nan 8.190 nan 0.000 0.425 3 Q N 4.333 124.117 119.800 -0.027 0.000 2.322 3 Q HA 0.689 5.029 4.340 -0.000 0.000 0.265 3 Q C -1.765 174.244 176.000 0.015 0.000 0.985 3 Q CA -0.635 55.163 55.803 -0.008 0.000 0.849 3 Q CB 2.081 30.817 28.738 -0.004 0.000 1.274 3 Q HN 0.730 nan 8.270 nan 0.000 0.449 4 V N 4.429 124.352 119.914 0.015 0.000 2.347 4 V HA 0.344 4.464 4.120 -0.000 0.000 0.280 4 V C -0.647 175.461 176.094 0.023 0.000 1.021 4 V CA -0.530 61.783 62.300 0.022 0.000 0.847 4 V CB 1.370 33.208 31.823 0.024 0.000 0.990 4 V HN 0.816 nan 8.190 nan 0.000 0.444 5 E N 2.597 122.812 120.200 0.025 0.000 2.165 5 E HA 0.408 4.757 4.350 -0.000 0.000 0.266 5 E C -0.555 176.058 176.600 0.022 0.000 0.889 5 E CA -0.627 55.787 56.400 0.023 0.000 0.756 5 E CB 1.829 31.543 29.700 0.023 0.000 1.131 5 E HN 0.617 nan 8.360 nan 0.000 0.411 6 T N 3.099 117.665 114.554 0.020 0.000 2.901 6 T HA 0.143 4.493 4.350 -0.000 0.000 0.301 6 T C 1.109 175.817 174.700 0.014 0.000 1.012 6 T CA 0.203 62.313 62.100 0.016 0.000 1.135 6 T CB 0.548 69.426 68.868 0.017 0.000 0.936 6 T HN 0.428 nan 8.240 nan 0.000 0.539 7 I N 0.907 121.484 120.570 0.012 0.000 3.445 7 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 7 I C 0.544 176.665 176.117 0.006 0.000 1.198 7 I CA 0.270 61.576 61.300 0.010 0.000 1.417 7 I CB 0.633 38.641 38.000 0.013 0.000 1.205 7 I HN 0.444 nan 8.210 nan 0.000 0.448 8 S N 1.642 117.344 115.700 0.004 0.000 2.566 8 S HA 0.358 4.827 4.470 -0.000 0.000 0.273 8 S C -2.628 171.968 174.600 -0.006 0.000 1.157 8 S CA -0.828 57.372 58.200 -0.001 0.000 0.938 8 S CB 2.258 65.457 63.200 -0.001 0.000 1.087 8 S HN -0.077 nan 8.310 nan 0.000 0.474 9 P HA 0.293 nan 4.420 nan 0.000 0.272 9 P C 0.186 177.466 177.300 -0.034 0.000 1.223 9 P CA -0.035 63.055 63.100 -0.017 0.000 0.784 9 P CB 0.654 32.347 31.700 -0.011 0.000 0.923 10 G N 1.446 110.211 108.800 -0.059 0.000 2.736 10 G HA2 0.183 4.143 3.960 -0.000 0.000 0.229 10 G HA3 0.183 4.143 3.960 -0.000 0.000 0.229 10 G C 0.511 175.356 174.900 -0.091 0.000 1.380 10 G CA -0.232 44.816 45.100 -0.087 0.000 1.040 10 G HN 0.509 nan 8.290 nan 0.000 0.568 11 D N -1.659 118.669 120.400 -0.120 0.000 2.347 11 D HA 0.119 4.758 4.640 -0.000 0.000 0.215 11 D C 1.696 177.935 176.300 -0.101 0.000 0.976 11 D CA 0.976 54.917 54.000 -0.099 0.000 0.884 11 D CB -0.511 40.231 40.800 -0.097 0.000 0.915 11 D HN 1.157 nan 8.370 nan 0.000 0.526 12 G N 0.663 109.367 108.800 -0.161 0.000 2.179 12 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.257 12 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.257 12 G C 1.024 175.896 174.900 -0.047 0.000 1.010 12 G CA 0.672 45.710 45.100 -0.104 0.000 0.736 12 G HN 0.523 nan 8.290 nan 0.000 0.513 13 R N -1.849 118.543 120.500 -0.179 0.000 2.663 13 R HA 0.125 4.465 4.340 -0.000 0.000 0.199 13 R C 0.124 176.395 176.300 -0.049 0.000 0.870 13 R CA 0.547 56.645 56.100 -0.003 0.000 1.040 13 R CB 0.395 30.697 30.300 0.003 0.000 1.524 13 R HN 0.237 nan 8.270 nan 0.000 0.643 14 T N 2.413 116.817 114.554 -0.250 0.000 2.811 14 T HA 0.411 4.760 4.350 -0.000 0.000 0.309 14 T C -0.841 173.657 174.700 -0.338 0.000 1.005 14 T CA -0.014 61.982 62.100 -0.174 0.000 0.955 14 T CB 0.111 68.901 68.868 -0.130 0.000 0.970 14 T HN -0.102 nan 8.240 nan 0.000 0.496 15 F N 3.613 123.552 119.950 -0.018 0.000 2.443 15 F HA 0.438 4.965 4.527 -0.001 0.000 0.335 15 F C -2.045 173.741 175.800 -0.024 0.000 1.104 15 F CA -2.866 55.123 58.000 -0.018 0.000 1.013 15 F CB 1.051 40.045 39.000 -0.010 0.000 1.136 15 F HN 0.295 nan 8.300 nan 0.000 0.470 16 P HA 0.056 nan 4.420 nan 0.000 0.265 16 P C -0.885 176.454 177.300 0.065 0.000 1.193 16 P CA -0.090 63.038 63.100 0.047 0.000 0.765 16 P CB 0.528 32.238 31.700 0.017 0.000 0.823 17 K N 2.939 123.356 120.400 0.028 0.000 2.208 17 K HA 0.395 4.715 4.320 -0.000 0.000 0.247 17 K C 0.201 176.808 176.600 0.012 0.000 0.953 17 K CA -0.924 55.379 56.287 0.027 0.000 0.837 17 K CB 1.114 33.626 32.500 0.020 0.000 1.131 17 K HN 0.281 nan 8.250 nan 0.000 0.431 18 R N 0.203 120.714 120.500 0.019 0.000 2.537 18 R HA 0.062 4.402 4.340 -0.000 0.000 0.281 18 R C 1.110 177.413 176.300 0.004 0.000 0.988 18 R CA 1.200 57.312 56.100 0.020 0.000 1.077 18 R CB -0.747 29.567 30.300 0.022 0.000 0.932 18 R HN 0.998 nan 8.270 nan 0.000 0.409 19 G N 1.819 110.619 108.800 -0.001 0.000 2.234 19 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 19 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 19 G C 0.103 174.980 174.900 -0.037 0.000 0.997 19 G CA -0.175 44.917 45.100 -0.013 0.000 0.623 19 G HN 0.548 nan 8.290 nan 0.000 0.514 20 Q N 0.678 120.446 119.800 -0.054 0.000 2.306 20 Q HA 0.532 4.872 4.340 -0.000 0.000 0.241 20 Q C -0.384 175.526 176.000 -0.150 0.000 0.948 20 Q CA 0.160 55.911 55.803 -0.085 0.000 0.886 20 Q CB 0.996 29.687 28.738 -0.080 0.000 1.227 20 Q HN 0.172 nan 8.270 nan 0.000 0.457 21 T N 1.597 116.053 114.554 -0.164 0.000 2.744 21 T HA 0.238 4.588 4.350 -0.000 0.000 0.291 21 T C -0.481 174.037 174.700 -0.303 0.000 0.957 21 T CA -0.418 61.539 62.100 -0.239 0.000 1.002 21 T CB 0.118 68.885 68.868 -0.167 0.000 0.919 21 T HN 0.548 nan 8.240 nan 0.000 0.468 22 C N 4.133 123.116 119.300 -0.528 0.000 2.369 22 C HA 0.579 5.039 4.460 -0.000 0.000 0.358 22 C C 0.439 175.236 174.990 -0.322 0.000 1.274 22 C CA -0.917 57.807 59.018 -0.489 0.000 1.935 22 C CB -0.056 27.192 27.740 -0.821 0.000 2.431 22 C HN 0.622 nan 8.230 nan 0.000 0.545 23 V N 5.211 125.031 119.914 -0.158 0.000 2.357 23 V HA 0.633 4.753 4.120 -0.000 0.000 0.284 23 V C 0.100 176.194 176.094 0.000 0.000 1.018 23 V CA -0.137 62.120 62.300 -0.071 0.000 0.841 23 V CB 1.072 32.846 31.823 -0.083 0.000 0.991 23 V HN 0.817 nan 8.190 nan 0.000 0.437 24 V N 1.673 121.662 119.914 0.125 0.000 3.141 24 V HA 0.727 4.847 4.120 -0.000 0.000 0.312 24 V C -1.132 175.098 176.094 0.227 0.000 1.157 24 V CA -0.705 61.702 62.300 0.178 0.000 1.041 24 V CB 2.559 34.538 31.823 0.259 0.000 1.071 24 V HN 0.744 nan 8.190 nan 0.000 0.441 25 H N 1.489 120.697 119.070 0.230 0.000 2.572 25 H HA 0.810 5.366 4.556 -0.001 0.000 0.359 25 H C -1.264 174.208 175.328 0.240 0.000 1.134 25 H CA -0.145 56.011 56.048 0.180 0.000 1.187 25 H CB 1.817 31.623 29.762 0.072 0.000 1.597 25 H HN 0.941 nan 8.280 nan 0.000 0.524 26 Y N -0.987 119.509 120.300 0.327 0.000 2.670 26 Y HA 0.627 5.177 4.550 -0.001 0.000 0.334 26 Y C -1.444 174.564 175.900 0.181 0.000 1.185 26 Y CA -0.913 57.341 58.100 0.256 0.000 1.053 26 Y CB 1.168 39.873 38.460 0.407 0.000 1.298 26 Y HN 0.387 nan 8.280 nan 0.000 0.459 27 T N 1.564 116.297 114.554 0.298 0.000 3.011 27 T HA 0.626 4.976 4.350 -0.000 0.000 0.303 27 T C -0.422 174.324 174.700 0.078 0.000 0.997 27 T CA -0.416 61.721 62.100 0.062 0.000 1.007 27 T CB 1.278 70.123 68.868 -0.038 0.000 1.017 27 T HN 1.136 nan 8.240 nan 0.000 0.443 28 G N 2.708 111.358 108.800 -0.250 0.000 2.356 28 G HA2 0.732 4.692 3.960 -0.000 0.000 0.322 28 G HA3 0.732 4.692 3.960 -0.000 0.000 0.322 28 G C -0.813 173.492 174.900 -0.991 0.000 1.125 28 G CA -0.639 43.869 45.100 -0.987 0.000 0.885 28 G HN 0.596 nan 8.290 nan 0.000 0.467 29 M N 1.016 120.311 119.600 -0.507 0.000 2.593 29 M HA 0.437 4.917 4.480 -0.000 0.000 0.290 29 M C -0.414 175.981 176.300 0.158 0.000 1.244 29 M CA -0.601 54.656 55.300 -0.071 0.000 0.857 29 M CB 2.538 35.093 32.600 -0.075 0.000 1.738 29 M HN 0.224 nan 8.290 nan 0.000 0.461 30 L N 0.578 121.915 121.223 0.190 0.000 2.469 30 L HA 0.314 4.653 4.340 -0.000 0.000 0.253 30 L C 1.301 178.207 176.870 0.060 0.000 1.143 30 L CA -0.389 54.516 54.840 0.109 0.000 0.804 30 L CB 0.425 42.524 42.059 0.068 0.000 1.214 30 L HN 0.783 nan 8.230 nan 0.000 0.476 31 E N 0.630 120.858 120.200 0.046 0.000 2.114 31 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 31 E C 1.140 177.757 176.600 0.029 0.000 1.008 31 E CA 1.764 58.186 56.400 0.037 0.000 0.810 31 E CB -0.120 29.601 29.700 0.035 0.000 0.739 31 E HN 0.734 nan 8.360 nan 0.000 0.456 32 D N -0.787 119.629 120.400 0.027 0.000 2.378 32 D HA -0.050 4.590 4.640 -0.000 0.000 0.227 32 D C 1.273 177.585 176.300 0.019 0.000 1.012 32 D CA 0.947 54.959 54.000 0.021 0.000 0.905 32 D CB 0.029 40.840 40.800 0.019 0.000 0.895 32 D HN 0.302 nan 8.370 nan 0.000 0.532 33 G N 0.498 109.311 108.800 0.022 0.000 2.175 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 33 G C 0.204 175.112 174.900 0.013 0.000 0.982 33 G CA 0.159 45.266 45.100 0.012 0.000 0.641 33 G HN 0.614 nan 8.290 nan 0.000 0.527 34 K N 1.285 121.704 120.400 0.032 0.000 2.378 34 K HA 0.304 4.624 4.320 -0.000 0.000 0.288 34 K C 0.720 177.357 176.600 0.061 0.000 1.057 34 K CA -0.402 55.910 56.287 0.041 0.000 0.971 34 K CB 0.276 32.806 32.500 0.050 0.000 0.975 34 K HN 0.256 nan 8.250 nan 0.000 0.475 35 K N 4.896 125.304 120.400 0.013 0.000 2.368 35 K HA 0.004 4.324 4.320 -0.000 0.000 0.282 35 K C 0.192 176.810 176.600 0.029 0.000 1.035 35 K CA -0.104 56.154 56.287 -0.048 0.000 0.973 35 K CB 0.328 32.783 32.500 -0.076 0.000 0.957 35 K HN 0.664 nan 8.250 nan 0.000 0.474 36 F N 0.622 120.547 119.950 -0.041 0.000 2.752 36 F HA 0.419 4.946 4.527 -0.000 0.000 0.310 36 F C -0.365 175.427 175.800 -0.014 0.000 1.097 36 F CA -0.741 57.237 58.000 -0.037 0.000 1.238 36 F CB 0.653 39.618 39.000 -0.059 0.000 1.061 36 F HN 0.408 nan 8.300 nan 0.000 0.591 37 D N 0.021 120.190 120.400 -0.385 0.000 2.706 37 D HA 0.471 5.111 4.640 -0.000 0.000 0.225 37 D C -1.627 174.552 176.300 -0.202 0.000 1.241 37 D CA -0.191 53.711 54.000 -0.163 0.000 0.784 37 D CB 2.369 43.181 40.800 0.021 0.000 1.521 37 D HN 0.047 nan 8.370 nan 0.000 0.461 38 S N 0.611 116.187 115.700 -0.205 0.000 2.584 38 S HA 0.351 4.821 4.470 -0.000 0.000 0.280 38 S C 0.544 174.900 174.600 -0.407 0.000 1.162 38 S CA 0.142 58.114 58.200 -0.380 0.000 0.951 38 S CB 0.727 63.785 63.200 -0.236 0.000 1.108 38 S HN 0.476 nan 8.310 nan 0.000 0.464 39 S N 4.624 119.919 115.700 -0.675 0.000 2.436 39 S HA 0.001 4.471 4.470 -0.000 0.000 0.228 39 S C 1.641 176.191 174.600 -0.083 0.000 1.014 39 S CA 0.193 58.240 58.200 -0.255 0.000 0.950 39 S CB -0.307 62.831 63.200 -0.104 0.000 0.784 39 S HN 0.761 nan 8.310 nan 0.000 0.504 40 R N 1.380 121.732 120.500 -0.247 0.000 2.120 40 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 40 R C 1.502 177.690 176.300 -0.188 0.000 1.123 40 R CA 1.529 57.412 56.100 -0.362 0.000 0.975 40 R CB -0.427 29.649 30.300 -0.373 0.000 0.866 40 R HN 0.446 nan 8.270 nan 0.000 0.446 41 D N 0.296 120.611 120.400 -0.142 0.000 2.178 41 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 41 D C 1.606 177.877 176.300 -0.048 0.000 0.974 41 D CA 1.110 55.057 54.000 -0.087 0.000 0.841 41 D CB -0.031 40.721 40.800 -0.079 0.000 0.953 41 D HN 0.198 nan 8.370 nan 0.000 0.478 42 R N 0.594 121.076 120.500 -0.030 0.000 2.310 42 R HA 0.076 4.416 4.340 -0.000 0.000 0.202 42 R C 0.449 176.775 176.300 0.044 0.000 0.933 42 R CA -0.026 56.082 56.100 0.013 0.000 1.054 42 R CB -0.249 30.070 30.300 0.032 0.000 0.985 42 R HN 0.126 nan 8.270 nan 0.000 0.489 43 N N 1.286 120.012 118.700 0.044 0.000 2.714 43 N HA -0.204 4.536 4.740 -0.000 0.000 0.252 43 N C -1.186 174.420 175.510 0.161 0.000 1.014 43 N CA 0.684 53.787 53.050 0.089 0.000 0.735 43 N CB -0.316 38.196 38.487 0.041 0.000 0.924 43 N HN 0.029 nan 8.380 nan 0.000 0.540 44 K N 0.781 121.321 120.400 0.233 0.000 2.615 44 K HA 0.509 4.828 4.320 -0.000 0.000 0.249 44 K C -2.803 173.886 176.600 0.148 0.000 0.977 44 K CA -1.541 54.842 56.287 0.160 0.000 0.833 44 K CB 1.567 34.138 32.500 0.119 0.000 1.208 44 K HN -0.104 nan 8.250 nan 0.000 0.443 45 P HA 0.137 nan 4.420 nan 0.000 0.269 45 P C -1.062 176.319 177.300 0.136 0.000 1.215 45 P CA -0.180 62.790 63.100 -0.215 0.000 0.780 45 P CB 0.307 31.836 31.700 -0.285 0.000 0.898 46 F N 2.159 122.186 119.950 0.127 0.000 2.422 46 F HA 0.464 4.991 4.527 -0.000 0.000 0.333 46 F C -0.040 175.909 175.800 0.249 0.000 1.095 46 F CA -0.533 57.626 58.000 0.265 0.000 1.038 46 F CB 1.248 40.561 39.000 0.523 0.000 1.156 46 F HN 0.083 nan 8.300 nan 0.000 0.483 47 K N 6.295 126.341 120.400 -0.589 0.000 2.316 47 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 47 K C -1.705 174.563 176.600 -0.553 0.000 0.934 47 K CA -0.807 55.227 56.287 -0.422 0.000 0.802 47 K CB 2.629 34.981 32.500 -0.246 0.000 1.171 47 K HN 0.616 nan 8.250 nan 0.000 0.426 48 F N -0.896 118.833 119.950 -0.369 0.000 2.665 48 F HA 0.444 4.971 4.527 -0.000 0.000 0.308 48 F C -1.229 174.524 175.800 -0.077 0.000 1.112 48 F CA -1.270 56.600 58.000 -0.218 0.000 0.972 48 F CB 1.320 40.277 39.000 -0.072 0.000 1.295 48 F HN 0.384 nan 8.300 nan 0.000 0.440 49 M N 5.040 124.655 119.600 0.024 0.000 2.108 49 M HA 0.432 4.912 4.480 -0.000 0.000 0.354 49 M C -1.091 175.259 176.300 0.084 0.000 1.229 49 M CA -1.069 54.200 55.300 -0.053 0.000 1.081 49 M CB 0.961 33.554 32.600 -0.010 0.000 1.606 49 M HN 0.848 nan 8.290 nan 0.000 0.467 50 L N 6.247 127.454 121.223 -0.027 0.000 2.490 50 L HA 0.277 4.617 4.340 -0.000 0.000 0.274 50 L C 1.037 177.973 176.870 0.111 0.000 1.201 50 L CA 2.051 56.968 54.840 0.128 0.000 0.869 50 L CB 0.567 42.651 42.059 0.041 0.000 1.123 50 L HN 0.995 nan 8.230 nan 0.000 0.484 51 G N 2.924 111.808 108.800 0.141 0.000 2.195 51 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.246 51 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.246 51 G C 0.942 175.882 174.900 0.067 0.000 0.984 51 G CA 0.293 45.443 45.100 0.083 0.000 0.633 51 G HN 0.543 nan 8.290 nan 0.000 0.525 52 K N 0.653 121.105 120.400 0.087 0.000 2.404 52 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 52 K C 1.274 177.904 176.600 0.050 0.000 1.023 52 K CA 0.561 56.885 56.287 0.061 0.000 1.094 52 K CB 0.060 32.596 32.500 0.061 0.000 0.841 52 K HN 0.749 nan 8.250 nan 0.000 0.523 53 Q N 0.128 119.958 119.800 0.051 0.000 2.457 53 Q HA -0.224 4.116 4.340 -0.000 0.000 0.283 53 Q C -0.071 175.924 176.000 -0.008 0.000 1.234 53 Q CA 0.792 56.599 55.803 0.006 0.000 0.877 53 Q CB -1.689 27.041 28.738 -0.014 0.000 1.250 53 Q HN 0.438 nan 8.270 nan 0.000 0.481 54 E N -0.384 119.831 120.200 0.025 0.000 2.478 54 E HA 0.056 4.405 4.350 -0.000 0.000 0.194 54 E C 0.834 177.397 176.600 -0.062 0.000 1.045 54 E CA 0.890 57.304 56.400 0.023 0.000 0.868 54 E CB 0.491 30.251 29.700 0.099 0.000 0.885 54 E HN 0.419 nan 8.360 nan 0.000 0.505 55 V N -1.446 118.367 119.914 -0.169 0.000 3.141 55 V HA 0.429 4.549 4.120 -0.000 0.000 0.312 55 V C 0.159 176.041 176.094 -0.354 0.000 1.157 55 V CA -1.603 60.462 62.300 -0.391 0.000 1.041 55 V CB 1.401 32.812 31.823 -0.687 0.000 1.071 55 V HN 0.095 nan 8.190 nan 0.000 0.441 56 I N -1.072 119.195 120.570 -0.505 0.000 2.892 56 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 56 I C 1.692 177.690 176.117 -0.198 0.000 1.205 56 I CA -0.131 60.927 61.300 -0.403 0.000 1.409 56 I CB 0.335 38.009 38.000 -0.544 0.000 1.367 56 I HN 0.898 nan 8.210 nan 0.000 0.597 57 R N 3.706 124.113 120.500 -0.154 0.000 2.103 57 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 57 R C 2.062 178.419 176.300 0.096 0.000 1.142 57 R CA 2.091 58.138 56.100 -0.088 0.000 0.960 57 R CB -0.798 29.340 30.300 -0.270 0.000 0.858 57 R HN 1.035 nan 8.270 nan 0.000 0.439 58 G N -0.533 108.394 108.800 0.212 0.000 2.462 58 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 58 G C 0.705 175.749 174.900 0.240 0.000 1.121 58 G CA 0.621 45.914 45.100 0.322 0.000 0.758 58 G HN 0.393 nan 8.290 nan 0.000 0.559 59 W N 0.910 122.127 121.300 -0.139 0.000 2.441 59 W HA 0.179 4.839 4.660 -0.000 0.000 0.302 59 W C 2.619 179.106 176.519 -0.054 0.000 1.191 59 W CA 0.764 57.986 57.345 -0.205 0.000 1.327 59 W CB -0.254 28.923 29.460 -0.472 0.000 1.128 59 W HN 0.203 nan 8.180 nan 0.000 0.522 60 E N 0.169 120.485 120.200 0.194 0.000 2.070 60 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 60 E C 1.738 178.439 176.600 0.168 0.000 1.004 60 E CA 1.756 58.276 56.400 0.199 0.000 0.805 60 E CB -0.366 29.407 29.700 0.121 0.000 0.744 60 E HN 0.493 nan 8.360 nan 0.000 0.451 61 E N -0.329 119.962 120.200 0.152 0.000 2.158 61 E HA -0.047 4.302 4.350 -0.000 0.000 0.191 61 E C 2.116 178.784 176.600 0.113 0.000 0.982 61 E CA 0.646 57.131 56.400 0.142 0.000 0.823 61 E CB -0.008 29.808 29.700 0.195 0.000 0.766 61 E HN 0.253 nan 8.360 nan 0.000 0.468 62 G N 0.745 109.603 108.800 0.096 0.000 2.396 62 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.214 62 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.214 62 G C 1.688 176.601 174.900 0.022 0.000 1.166 62 G CA 0.209 45.334 45.100 0.040 0.000 0.793 62 G HN 0.083 nan 8.290 nan 0.000 0.533 63 V N 1.596 121.522 119.914 0.020 0.000 2.626 63 V HA -0.041 4.079 4.120 -0.000 0.000 0.252 63 V C 3.192 179.344 176.094 0.096 0.000 1.067 63 V CA 1.597 63.918 62.300 0.035 0.000 1.081 63 V CB -0.450 31.444 31.823 0.120 0.000 0.686 63 V HN 0.433 nan 8.190 nan 0.000 0.468 64 A N -0.746 122.147 122.820 0.122 0.000 2.121 64 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 64 A C 2.013 179.701 177.584 0.173 0.000 1.154 64 A CA 1.253 53.369 52.037 0.132 0.000 0.679 64 A CB -0.317 18.747 19.000 0.107 0.000 0.795 64 A HN 0.653 nan 8.150 nan 0.000 0.458 65 Q N -1.123 118.770 119.800 0.155 0.000 2.319 65 Q HA 0.322 4.662 4.340 -0.000 0.000 0.202 65 Q C -0.114 176.068 176.000 0.304 0.000 0.896 65 Q CA -0.146 55.773 55.803 0.193 0.000 0.942 65 Q CB 0.314 29.111 28.738 0.097 0.000 1.083 65 Q HN 0.637 nan 8.270 nan 0.000 0.510 66 M N 0.445 120.172 119.600 0.212 0.000 2.478 66 M HA 0.290 4.769 4.480 -0.000 0.000 0.327 66 M C -0.064 176.167 176.300 -0.114 0.000 1.187 66 M CA -0.586 54.757 55.300 0.071 0.000 1.022 66 M CB 1.909 34.507 32.600 -0.003 0.000 1.629 66 M HN -0.072 nan 8.290 nan 0.000 0.461 67 S N 0.398 115.901 115.700 -0.328 0.000 2.621 67 S HA 0.622 5.092 4.470 -0.000 0.000 0.302 67 S C -0.352 174.073 174.600 -0.292 0.000 1.093 67 S CA -1.070 56.775 58.200 -0.593 0.000 1.017 67 S CB 1.272 63.981 63.200 -0.819 0.000 1.077 67 S HN 0.458 nan 8.310 nan 0.000 0.517 68 V N 2.328 122.088 119.914 -0.257 0.000 2.584 68 V HA 0.396 4.515 4.120 -0.000 0.000 0.303 68 V C 1.693 177.716 176.094 -0.119 0.000 1.035 68 V CA 1.627 63.836 62.300 -0.152 0.000 1.172 68 V CB -0.460 31.288 31.823 -0.126 0.000 0.896 68 V HN 1.554 nan 8.190 nan 0.000 0.486 69 G N 3.177 111.928 108.800 -0.082 0.000 2.232 69 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 69 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 69 G C 0.311 175.184 174.900 -0.046 0.000 0.996 69 G CA 0.307 45.374 45.100 -0.056 0.000 0.626 69 G HN 0.772 nan 8.290 nan 0.000 0.509 70 Q N 0.539 120.301 119.800 -0.063 0.000 2.327 70 Q HA 0.546 4.886 4.340 -0.000 0.000 0.254 70 Q C 0.248 176.233 176.000 -0.024 0.000 0.952 70 Q CA -0.456 55.320 55.803 -0.046 0.000 0.884 70 Q CB 0.458 29.159 28.738 -0.062 0.000 1.224 70 Q HN 0.480 nan 8.270 nan 0.000 0.422 71 R N 1.866 122.360 120.500 -0.010 0.000 2.480 71 R HA 0.726 5.066 4.340 -0.000 0.000 0.306 71 R C -1.918 174.385 176.300 0.005 0.000 0.958 71 R CA -0.221 55.882 56.100 0.004 0.000 0.861 71 R CB 1.518 31.826 30.300 0.014 0.000 1.171 71 R HN 0.644 nan 8.270 nan 0.000 0.445 72 A N 3.669 126.493 122.820 0.006 0.000 2.556 72 A HA 0.452 4.772 4.320 -0.000 0.000 0.294 72 A C -1.574 176.025 177.584 0.026 0.000 1.091 72 A CA -0.896 51.148 52.037 0.011 0.000 0.704 72 A CB 1.770 20.771 19.000 0.002 0.000 1.300 72 A HN 0.684 nan 8.150 nan 0.000 0.406 73 K N 1.623 122.044 120.400 0.036 0.000 2.263 73 K HA 0.628 4.948 4.320 -0.000 0.000 0.272 73 K C -1.462 175.179 176.600 0.068 0.000 1.033 73 K CA -0.299 56.024 56.287 0.060 0.000 0.884 73 K CB 0.418 32.948 32.500 0.050 0.000 1.107 73 K HN 0.623 nan 8.250 nan 0.000 0.460 74 L N 3.827 125.116 121.223 0.110 0.000 2.282 74 L HA 0.348 4.688 4.340 -0.000 0.000 0.288 74 L C -0.247 176.732 176.870 0.182 0.000 1.033 74 L CA -0.777 54.135 54.840 0.120 0.000 0.807 74 L CB 1.853 43.970 42.059 0.098 0.000 1.209 74 L HN 0.619 nan 8.230 nan 0.000 0.423 75 T N 4.731 119.359 114.554 0.123 0.000 2.756 75 T HA 0.605 4.955 4.350 -0.000 0.000 0.290 75 T C -0.103 174.665 174.700 0.113 0.000 0.985 75 T CA -0.205 61.966 62.100 0.119 0.000 0.955 75 T CB 0.808 69.716 68.868 0.066 0.000 0.930 75 T HN 0.286 nan 8.240 nan 0.000 0.451 76 I N 3.015 123.689 120.570 0.173 0.000 2.436 76 I HA 0.358 4.528 4.170 -0.000 0.000 0.289 76 I C 0.763 176.959 176.117 0.131 0.000 1.010 76 I CA -0.941 60.453 61.300 0.157 0.000 1.098 76 I CB 1.942 40.116 38.000 0.290 0.000 1.266 76 I HN 0.599 nan 8.210 nan 0.000 0.434 77 S N 5.109 120.847 115.700 0.063 0.000 2.603 77 S HA 0.327 4.796 4.470 -0.000 0.000 0.268 77 S C -1.948 172.745 174.600 0.155 0.000 1.317 77 S CA -0.985 57.267 58.200 0.085 0.000 1.012 77 S CB 1.146 64.365 63.200 0.031 0.000 0.926 77 S HN 0.382 nan 8.310 nan 0.000 0.539 78 P HA -0.216 nan 4.420 nan 0.000 0.216 78 P C 1.136 178.521 177.300 0.141 0.000 1.157 78 P CA 1.762 64.950 63.100 0.148 0.000 0.880 78 P CB -0.178 31.623 31.700 0.168 0.000 0.791 79 D N -2.150 118.357 120.400 0.179 0.000 2.311 79 D HA -0.202 4.438 4.640 -0.000 0.000 0.212 79 D C 1.045 177.440 176.300 0.158 0.000 0.972 79 D CA 1.287 55.387 54.000 0.166 0.000 0.887 79 D CB -0.898 40.019 40.800 0.196 0.000 0.915 79 D HN 0.274 nan 8.370 nan 0.000 0.497 80 Y N 0.239 120.539 120.300 -0.001 0.000 2.467 80 Y HA 0.494 5.044 4.550 -0.001 0.000 0.250 80 Y C 1.669 177.522 175.900 -0.079 0.000 1.155 80 Y CA -0.226 57.862 58.100 -0.022 0.000 1.249 80 Y CB 0.717 39.188 38.460 0.018 0.000 1.146 80 Y HN 0.148 nan 8.280 nan 0.000 0.524 81 A N -1.390 121.447 122.820 0.028 0.000 2.611 81 A HA 0.299 4.619 4.320 -0.000 0.000 0.208 81 A C 0.095 177.435 177.584 -0.406 0.000 1.958 81 A CA -0.029 51.895 52.037 -0.188 0.000 1.718 81 A CB -0.313 18.718 19.000 0.052 0.000 1.357 81 A HN 0.149 nan 8.150 nan 0.000 0.428 82 Y N 0.886 121.195 120.300 0.014 0.000 2.555 82 Y HA 0.426 4.976 4.550 -0.000 0.000 0.259 82 Y C 1.637 177.510 175.900 -0.046 0.000 1.179 82 Y CA 0.163 58.250 58.100 -0.023 0.000 1.230 82 Y CB -0.017 38.424 38.460 -0.032 0.000 1.146 82 Y HN 0.943 nan 8.280 nan 0.000 0.526 83 G N 1.333 110.166 108.800 0.055 0.000 2.575 83 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 83 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 83 G C 1.276 176.079 174.900 -0.162 0.000 1.264 83 G CA 0.267 45.357 45.100 -0.017 0.000 0.935 83 G HN 0.511 nan 8.290 nan 0.000 0.568 84 A N -1.632 121.034 122.820 -0.257 0.000 1.897 84 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 84 A C 2.738 180.135 177.584 -0.312 0.000 1.181 84 A CA 3.503 55.215 52.037 -0.543 0.000 0.620 84 A CB -1.088 17.745 19.000 -0.278 0.000 0.821 84 A HN 2.195 nan 8.150 nan 0.000 0.443 85 T N -3.289 111.175 114.554 -0.150 0.000 2.951 85 T HA 0.354 4.704 4.350 -0.000 0.000 0.268 85 T C 1.574 176.221 174.700 -0.087 0.000 1.073 85 T CA 1.273 63.313 62.100 -0.100 0.000 1.134 85 T CB -0.868 67.962 68.868 -0.064 0.000 0.884 85 T HN 1.777 nan 8.240 nan 0.000 0.479 86 G N 1.614 110.386 108.800 -0.046 0.000 2.582 86 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.288 86 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.288 86 G C -0.137 174.732 174.900 -0.051 0.000 1.247 86 G CA 0.463 45.551 45.100 -0.021 0.000 0.972 86 G HN 1.101 nan 8.290 nan 0.000 0.557 87 H N 0.960 119.886 119.070 -0.241 0.000 2.808 87 H HA 0.542 5.098 4.556 -0.000 0.000 0.268 87 H C -2.595 172.610 175.328 -0.204 0.000 1.306 87 H CA -1.222 54.669 56.048 -0.261 0.000 1.565 87 H CB 1.157 30.645 29.762 -0.457 0.000 1.632 87 H HN 0.416 nan 8.280 nan 0.000 0.525 88 P HA -0.024 nan 4.420 nan 0.000 0.259 88 P C 0.981 178.225 177.300 -0.094 0.000 1.155 88 P CA 2.397 65.402 63.100 -0.158 0.000 0.759 88 P CB 0.587 32.184 31.700 -0.171 0.000 0.753 89 G N 2.315 111.085 108.800 -0.050 0.000 2.279 89 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.223 89 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.223 89 G C 0.671 175.564 174.900 -0.012 0.000 1.015 89 G CA 0.323 45.412 45.100 -0.018 0.000 0.621 89 G HN 0.495 nan 8.290 nan 0.000 0.506 90 I N -0.136 120.422 120.570 -0.020 0.000 3.746 90 I HA 0.381 4.550 4.170 -0.000 0.000 0.262 90 I C 0.156 176.126 176.117 -0.245 0.000 1.153 90 I CA -0.049 61.185 61.300 -0.110 0.000 1.395 90 I CB 0.330 38.238 38.000 -0.152 0.000 1.589 90 I HN -0.073 nan 8.210 nan 0.000 0.441 91 I N 4.341 124.746 120.570 -0.276 0.000 2.354 91 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 91 I C -2.346 173.668 176.117 -0.172 0.000 1.007 91 I CA -2.397 58.704 61.300 -0.331 0.000 1.167 91 I CB 0.563 38.277 38.000 -0.476 0.000 1.320 91 I HN -0.108 nan 8.210 nan 0.000 0.458 92 P HA 0.277 nan 4.420 nan 0.000 0.273 92 P C -2.713 174.557 177.300 -0.050 0.000 1.250 92 P CA -1.533 61.527 63.100 -0.067 0.000 0.793 92 P CB -0.324 31.353 31.700 -0.037 0.000 1.011 93 P HA -0.001 nan 4.420 nan 0.000 0.269 93 P C -0.029 177.269 177.300 -0.004 0.000 1.209 93 P CA 0.665 63.709 63.100 -0.093 0.000 0.776 93 P CB -0.323 31.340 31.700 -0.062 0.000 0.876 94 H N -1.493 117.595 119.070 0.030 0.000 2.741 94 H HA -0.197 4.359 4.556 -0.000 0.000 0.305 94 H C 0.138 175.489 175.328 0.038 0.000 1.169 94 H CA 0.712 56.783 56.048 0.037 0.000 1.144 94 H CB -1.742 28.036 29.762 0.026 0.000 1.397 94 H HN 0.511 nan 8.280 nan 0.000 0.409 95 A N 1.003 123.886 122.820 0.106 0.000 2.331 95 A HA 0.453 4.772 4.320 -0.000 0.000 0.283 95 A C 0.716 178.363 177.584 0.106 0.000 1.142 95 A CA -0.141 51.945 52.037 0.082 0.000 0.812 95 A CB 0.678 19.692 19.000 0.023 0.000 1.074 95 A HN 0.234 nan 8.150 nan 0.000 0.497 96 T N 3.487 118.098 114.554 0.095 0.000 2.771 96 T HA 0.500 4.850 4.350 -0.000 0.000 0.291 96 T C -0.067 174.701 174.700 0.113 0.000 0.954 96 T CA 0.143 62.307 62.100 0.106 0.000 1.045 96 T CB -0.015 68.901 68.868 0.080 0.000 0.917 96 T HN 0.435 nan 8.240 nan 0.000 0.484 97 L N 3.134 124.457 121.223 0.167 0.000 2.334 97 L HA 0.749 5.088 4.340 -0.000 0.000 0.272 97 L C -0.520 176.434 176.870 0.140 0.000 1.020 97 L CA -1.214 53.723 54.840 0.161 0.000 0.812 97 L CB 1.733 43.964 42.059 0.286 0.000 1.264 97 L HN 0.270 nan 8.230 nan 0.000 0.439 98 V N 2.115 122.023 119.914 -0.009 0.000 2.444 98 V HA 0.458 4.577 4.120 -0.000 0.000 0.294 98 V C -0.847 175.167 176.094 -0.133 0.000 1.022 98 V CA -0.366 61.948 62.300 0.023 0.000 0.850 98 V CB 1.619 33.454 31.823 0.021 0.000 0.992 98 V HN 0.389 nan 8.190 nan 0.000 0.426 99 F N 2.471 122.509 119.950 0.147 0.000 2.507 99 F HA 0.465 4.991 4.527 -0.001 0.000 0.325 99 F C 0.140 175.987 175.800 0.079 0.000 1.116 99 F CA -0.628 57.463 58.000 0.152 0.000 0.930 99 F CB 1.798 40.940 39.000 0.236 0.000 1.146 99 F HN 0.415 nan 8.300 nan 0.000 0.447 100 D N 3.692 124.241 120.400 0.248 0.000 2.359 100 D HA 0.410 5.050 4.640 -0.000 0.000 0.230 100 D C -1.247 175.161 176.300 0.181 0.000 1.118 100 D CA 0.005 54.093 54.000 0.147 0.000 0.844 100 D CB 1.324 42.175 40.800 0.085 0.000 1.059 100 D HN 0.226 nan 8.370 nan 0.000 0.493 101 V N 4.010 123.983 119.914 0.098 0.000 2.540 101 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 101 V C -0.077 176.036 176.094 0.031 0.000 1.035 101 V CA -0.900 61.429 62.300 0.047 0.000 0.873 101 V CB 1.898 33.611 31.823 -0.182 0.000 0.992 101 V HN 0.519 nan 8.190 nan 0.000 0.428 102 E N 3.500 123.746 120.200 0.077 0.000 2.155 102 E HA 0.455 4.805 4.350 -0.000 0.000 0.264 102 E C -1.356 175.271 176.600 0.045 0.000 0.886 102 E CA -0.880 55.556 56.400 0.060 0.000 0.752 102 E CB 1.709 31.466 29.700 0.095 0.000 1.133 102 E HN 0.589 nan 8.360 nan 0.000 0.414 103 L N 6.668 127.890 121.223 -0.002 0.000 2.363 103 L HA 0.197 4.537 4.340 -0.000 0.000 0.286 103 L C 0.100 176.955 176.870 -0.026 0.000 1.106 103 L CA 0.376 55.202 54.840 -0.022 0.000 0.859 103 L CB 0.318 42.344 42.059 -0.055 0.000 1.223 103 L HN 0.844 nan 8.230 nan 0.000 0.446 104 L N 4.563 125.775 121.223 -0.019 0.000 2.095 104 L HA 0.073 4.412 4.340 -0.000 0.000 0.204 104 L C 0.766 177.609 176.870 -0.045 0.000 1.080 104 L CA 0.827 55.651 54.840 -0.025 0.000 0.759 104 L CB -0.414 41.627 42.059 -0.031 0.000 0.914 104 L HN 0.715 nan 8.230 nan 0.000 0.439 105 K N -1.182 119.182 120.400 -0.060 0.000 2.735 105 K HA 0.529 4.849 4.320 -0.000 0.000 0.295 105 K C -1.553 174.994 176.600 -0.089 0.000 1.052 105 K CA -0.864 55.382 56.287 -0.069 0.000 0.853 105 K CB 1.383 33.848 32.500 -0.058 0.000 1.535 105 K HN -0.172 nan 8.250 nan 0.000 0.383 106 L N 0.684 121.855 121.223 -0.087 0.000 2.354 106 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 106 L C -0.574 176.244 176.870 -0.086 0.000 1.005 106 L CA -0.709 54.070 54.840 -0.101 0.000 0.819 106 L CB 2.199 44.204 42.059 -0.090 0.000 1.311 106 L HN 0.741 nan 8.230 nan 0.000 0.423 107 E N 0.000 120.142 120.200 -0.096 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.354 56.400 -0.077 0.000 0.976 107 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440