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 2nuu_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKLVTVIIKP FKLEDVREAL SSIGIQGLTV TEVKGFGRQK GHAELYRGAE DATA SEQUENCE YSVNFLPKVK IDVAIADDQL DEVIDIVSKA AYTGKIGDGK IFVAELQRVI DATA SEQUENCE RIRTGEADEA AL 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N 1.279 121.685 120.400 0.010 0.000 2.435 2 K HA 0.815 5.135 4.320 0.000 0.000 0.251 2 K C -1.553 175.057 176.600 0.017 0.000 0.954 2 K CA -0.619 55.676 56.287 0.014 0.000 0.820 2 K CB 2.893 35.402 32.500 0.015 0.000 1.292 2 K HN 0.567 nan 8.250 nan 0.000 0.436 3 L N 2.121 123.357 121.223 0.023 0.000 2.305 3 L HA 0.554 4.894 4.340 0.000 0.000 0.284 3 L C -1.511 175.384 176.870 0.041 0.000 1.013 3 L CA -0.507 54.349 54.840 0.026 0.000 0.819 3 L CB 1.568 43.641 42.059 0.022 0.000 1.227 3 L HN 0.377 nan 8.230 nan 0.000 0.417 4 V N 4.275 124.214 119.914 0.041 0.000 2.313 4 V HA 0.441 4.561 4.120 0.000 0.000 0.278 4 V C 0.032 176.168 176.094 0.071 0.000 1.017 4 V CA -0.415 61.918 62.300 0.055 0.000 0.823 4 V CB 1.267 33.110 31.823 0.033 0.000 1.010 4 V HN 0.843 nan 8.190 nan 0.000 0.443 5 T N 4.817 119.445 114.554 0.124 0.000 2.767 5 T HA 0.575 4.925 4.350 0.000 0.000 0.284 5 T C -0.196 174.628 174.700 0.206 0.000 0.973 5 T CA -0.343 61.849 62.100 0.153 0.000 0.996 5 T CB 1.459 70.420 68.868 0.155 0.000 0.927 5 T HN 0.356 nan 8.240 nan 0.000 0.456 6 V N 4.868 124.860 119.914 0.130 0.000 2.407 6 V HA 0.470 4.590 4.120 0.000 0.000 0.291 6 V C -0.183 175.969 176.094 0.098 0.000 1.018 6 V CA -0.845 61.512 62.300 0.096 0.000 0.842 6 V CB 1.403 33.246 31.823 0.033 0.000 0.996 6 V HN 0.825 nan 8.190 nan 0.000 0.426 7 I N 6.753 127.401 120.570 0.130 0.000 2.307 7 I HA 0.549 4.719 4.170 0.000 0.000 0.289 7 I C -0.090 176.046 176.117 0.031 0.000 1.021 7 I CA -0.072 61.290 61.300 0.103 0.000 1.224 7 I CB 0.817 38.930 38.000 0.188 0.000 1.376 7 I HN 0.675 nan 8.210 nan 0.000 0.470 8 I N 2.685 123.250 120.570 -0.009 0.000 3.239 8 I HA 0.549 4.719 4.170 0.000 0.000 0.314 8 I C -0.787 175.268 176.117 -0.103 0.000 1.126 8 I CA -1.307 59.953 61.300 -0.067 0.000 0.973 8 I CB 1.577 39.522 38.000 -0.092 0.000 1.252 8 I HN 0.232 nan 8.210 nan 0.000 0.463 9 K N 2.227 122.506 120.400 -0.202 0.000 2.350 9 K HA 0.245 4.566 4.320 0.000 0.000 0.279 9 K C -1.921 174.497 176.600 -0.304 0.000 1.027 9 K CA -1.146 54.981 56.287 -0.266 0.000 0.969 9 K CB 0.710 32.924 32.500 -0.477 0.000 0.954 9 K HN 0.368 nan 8.250 nan 0.000 0.474 10 P HA -0.233 nan 4.420 nan 0.000 0.216 10 P C 0.973 178.255 177.300 -0.030 0.000 1.157 10 P CA 1.449 64.528 63.100 -0.035 0.000 0.880 10 P CB -0.061 31.676 31.700 0.061 0.000 0.791 11 F N -1.215 118.743 119.950 0.012 0.000 2.408 11 F HA 0.011 4.538 4.527 0.000 0.000 0.300 11 F C 1.452 177.258 175.800 0.011 0.000 1.090 11 F CA 0.982 58.988 58.000 0.010 0.000 1.427 11 F CB -1.079 37.925 39.000 0.007 0.000 1.070 11 F HN -0.270 nan 8.300 nan 0.000 0.549 12 K N 1.300 121.398 120.400 -0.504 0.000 2.487 12 K HA 0.142 4.462 4.320 0.000 0.000 0.192 12 K C 2.046 178.573 176.600 -0.123 0.000 1.027 12 K CA 0.126 56.223 56.287 -0.317 0.000 1.054 12 K CB -0.524 31.705 32.500 -0.453 0.000 0.824 12 K HN 0.469 nan 8.250 nan 0.000 0.510 13 L N 0.740 121.914 121.223 -0.082 0.000 2.012 13 L HA -0.230 4.110 4.340 0.000 0.000 0.210 13 L C 2.030 178.896 176.870 -0.006 0.000 1.073 13 L CA 1.717 56.536 54.840 -0.034 0.000 0.748 13 L CB -0.017 42.033 42.059 -0.015 0.000 0.891 13 L HN 0.099 nan 8.230 nan 0.000 0.431 14 E N 0.209 120.418 120.200 0.015 0.000 2.150 14 E HA -0.221 4.129 4.350 0.000 0.000 0.193 14 E C 1.705 178.318 176.600 0.023 0.000 0.985 14 E CA 1.343 57.757 56.400 0.024 0.000 0.814 14 E CB -0.043 29.680 29.700 0.039 0.000 0.752 14 E HN 0.447 nan 8.360 nan 0.000 0.466 15 D N -0.903 119.511 120.400 0.024 0.000 2.144 15 D HA -0.095 4.546 4.640 0.000 0.000 0.200 15 D C 1.868 178.175 176.300 0.012 0.000 0.978 15 D CA 0.821 54.836 54.000 0.025 0.000 0.833 15 D CB -0.030 40.791 40.800 0.035 0.000 0.961 15 D HN 0.102 nan 8.370 nan 0.000 0.470 16 V N 0.531 120.444 119.914 -0.001 0.000 2.379 16 V HA -0.126 3.994 4.120 0.000 0.000 0.245 16 V C 2.518 178.613 176.094 0.002 0.000 1.044 16 V CA 1.158 63.456 62.300 -0.003 0.000 1.036 16 V CB -0.270 31.544 31.823 -0.015 0.000 0.664 16 V HN 0.092 nan 8.190 nan 0.000 0.453 17 R N -0.141 120.361 120.500 0.003 0.000 2.081 17 R HA -0.159 4.181 4.340 0.000 0.000 0.235 17 R C 2.350 178.655 176.300 0.008 0.000 1.131 17 R CA 1.728 57.831 56.100 0.006 0.000 0.960 17 R CB -0.116 30.188 30.300 0.007 0.000 0.856 17 R HN 0.610 nan 8.270 nan 0.000 0.436 18 E N -0.315 119.891 120.200 0.011 0.000 2.072 18 E HA -0.169 4.181 4.350 0.000 0.000 0.191 18 E C 1.929 178.535 176.600 0.010 0.000 0.985 18 E CA 1.093 57.500 56.400 0.012 0.000 0.801 18 E CB -0.074 29.636 29.700 0.016 0.000 0.750 18 E HN 0.376 nan 8.360 nan 0.000 0.452 19 A N 1.224 124.049 122.820 0.010 0.000 1.902 19 A HA -0.172 4.148 4.320 0.000 0.000 0.217 19 A C 2.100 179.687 177.584 0.005 0.000 1.181 19 A CA 0.975 53.017 52.037 0.008 0.000 0.623 19 A CB -0.441 18.564 19.000 0.008 0.000 0.818 19 A HN 0.125 nan 8.150 nan 0.000 0.443 20 L N 0.216 121.442 121.223 0.004 0.000 2.079 20 L HA -0.123 4.217 4.340 0.000 0.000 0.210 20 L C 2.717 179.589 176.870 0.004 0.000 1.081 20 L CA 2.043 56.886 54.840 0.004 0.000 0.752 20 L CB -1.260 40.801 42.059 0.004 0.000 0.896 20 L HN 0.358 nan 8.230 nan 0.000 0.433 21 S N -1.014 114.689 115.700 0.005 0.000 2.370 21 S HA -0.194 4.276 4.470 0.000 0.000 0.226 21 S C 2.146 176.748 174.600 0.004 0.000 1.033 21 S CA 1.438 59.640 58.200 0.005 0.000 1.011 21 S CB -0.224 62.980 63.200 0.006 0.000 0.852 21 S HN 0.455 nan 8.310 nan 0.000 0.457 22 S N 1.604 117.306 115.700 0.004 0.000 2.392 22 S HA -0.125 4.345 4.470 0.000 0.000 0.232 22 S C 1.594 176.195 174.600 0.001 0.000 1.041 22 S CA 1.517 59.719 58.200 0.003 0.000 1.026 22 S CB -0.488 62.714 63.200 0.002 0.000 0.845 22 S HN 0.756 nan 8.310 nan 0.000 0.465 23 I N -2.374 118.197 120.570 0.001 0.000 3.891 23 I HA 0.498 4.668 4.170 0.000 0.000 0.331 23 I C 1.030 177.147 176.117 0.001 0.000 1.406 23 I CA 0.227 61.527 61.300 0.000 0.000 1.139 23 I CB -0.321 37.678 38.000 -0.001 0.000 1.056 23 I HN 0.255 nan 8.210 nan 0.000 0.399 24 G N 2.334 111.135 108.800 0.002 0.000 2.136 24 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 24 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 24 G C -0.040 174.862 174.900 0.003 0.000 0.989 24 G CA 0.091 45.193 45.100 0.002 0.000 0.682 24 G HN 0.506 nan 8.290 nan 0.000 0.522 25 I N 0.979 121.551 120.570 0.003 0.000 2.307 25 I HA 0.257 4.427 4.170 0.000 0.000 0.287 25 I C 1.236 177.356 176.117 0.004 0.000 1.054 25 I CA -0.644 60.658 61.300 0.003 0.000 1.218 25 I CB 1.274 39.277 38.000 0.004 0.000 1.398 25 I HN 0.025 nan 8.210 nan 0.000 0.475 26 Q N 4.054 123.856 119.800 0.004 0.000 2.349 26 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 26 Q C 1.037 177.039 176.000 0.004 0.000 0.920 26 Q CA 0.146 55.952 55.803 0.004 0.000 0.901 26 Q CB 0.808 29.548 28.738 0.004 0.000 1.021 26 Q HN 0.758 nan 8.270 nan 0.000 0.519 27 G N 1.916 110.718 108.800 0.004 0.000 2.338 27 G HA2 0.575 4.535 3.960 0.000 0.000 0.298 27 G HA3 0.575 4.535 3.960 0.000 0.000 0.298 27 G C -0.511 174.392 174.900 0.004 0.000 1.140 27 G CA -0.294 44.808 45.100 0.004 0.000 0.860 27 G HN 0.172 nan 8.290 nan 0.000 0.470 28 L N -0.810 120.416 121.223 0.004 0.000 2.710 28 L HA 0.824 5.164 4.340 0.000 0.000 0.260 28 L C -0.873 175.999 176.870 0.003 0.000 0.993 28 L CA -1.056 53.787 54.840 0.004 0.000 0.877 28 L CB 1.873 43.935 42.059 0.005 0.000 1.461 28 L HN 0.332 nan 8.230 nan 0.000 0.413 29 T N 1.245 115.801 114.554 0.003 0.000 2.792 29 T HA 0.674 5.024 4.350 0.000 0.000 0.280 29 T C -0.621 174.079 174.700 0.001 0.000 0.990 29 T CA -0.462 61.639 62.100 0.001 0.000 0.960 29 T CB 1.964 70.831 68.868 -0.001 0.000 0.939 29 T HN 0.459 nan 8.240 nan 0.000 0.439 30 V N 3.566 123.480 119.914 -0.001 0.000 2.555 30 V HA 0.630 4.750 4.120 0.000 0.000 0.302 30 V C 0.023 176.114 176.094 -0.005 0.000 1.038 30 V CA -0.561 61.738 62.300 -0.001 0.000 0.887 30 V CB 2.153 33.976 31.823 0.000 0.000 0.991 30 V HN 1.010 nan 8.190 nan 0.000 0.434 31 T N 3.656 118.206 114.554 -0.007 0.000 2.863 31 T HA 0.387 4.737 4.350 0.000 0.000 0.285 31 T C -0.587 174.105 174.700 -0.013 0.000 1.009 31 T CA -0.534 61.558 62.100 -0.013 0.000 0.989 31 T CB 1.896 70.752 68.868 -0.021 0.000 1.004 31 T HN 0.721 nan 8.240 nan 0.000 0.455 32 E N 2.653 122.844 120.200 -0.015 0.000 2.081 32 E HA 0.481 4.831 4.350 0.000 0.000 0.281 32 E C -0.279 176.305 176.600 -0.027 0.000 0.986 32 E CA -0.574 55.819 56.400 -0.013 0.000 0.796 32 E CB 0.665 30.361 29.700 -0.007 0.000 1.085 32 E HN 0.537 nan 8.360 nan 0.000 0.398 33 V N 1.259 121.156 119.914 -0.029 0.000 3.204 33 V HA 0.645 4.765 4.120 0.000 0.000 0.316 33 V C -0.741 175.318 176.094 -0.059 0.000 1.160 33 V CA -0.964 61.303 62.300 -0.056 0.000 1.044 33 V CB 1.975 33.763 31.823 -0.058 0.000 1.136 33 V HN 0.470 nan 8.190 nan 0.000 0.455 34 K N 0.667 120.989 120.400 -0.131 0.000 2.376 34 K HA 0.711 5.031 4.320 0.000 0.000 0.257 34 K C -0.357 176.152 176.600 -0.151 0.000 0.939 34 K CA -0.189 56.013 56.287 -0.143 0.000 0.809 34 K CB 2.043 34.379 32.500 -0.273 0.000 1.121 34 K HN 1.178 nan 8.250 nan 0.000 0.425 35 G N 1.772 110.642 108.800 0.118 0.000 2.498 35 G HA2 0.733 4.693 3.960 0.000 0.000 0.312 35 G HA3 0.733 4.693 3.960 0.000 0.000 0.312 35 G C -1.792 173.445 174.900 0.562 0.000 1.230 35 G CA -0.407 44.848 45.100 0.258 0.000 0.968 35 G HN 0.413 nan 8.290 nan 0.000 0.481 36 F N -0.465 119.679 119.950 0.324 0.000 2.599 36 F HA 0.784 5.311 4.527 0.000 0.000 0.311 36 F C 0.510 176.392 175.800 0.135 0.000 1.076 36 F CA 0.722 58.862 58.000 0.235 0.000 0.937 36 F CB 2.414 41.558 39.000 0.241 0.000 1.282 36 F HN 1.075 nan 8.300 nan 0.000 0.460 37 G N 3.252 111.879 108.800 -0.288 0.000 2.513 37 G HA2 0.070 4.030 3.960 0.000 0.000 0.182 37 G HA3 0.070 4.030 3.960 0.000 0.000 0.182 37 G C 0.008 174.753 174.900 -0.259 0.000 1.190 37 G CA -0.520 44.511 45.100 -0.115 0.000 0.987 37 G HN 0.549 nan 8.290 nan 0.000 0.479 38 R N 0.398 120.819 120.500 -0.133 0.000 2.091 38 R HA -0.049 4.291 4.340 0.000 0.000 0.238 38 R C 1.471 177.665 176.300 -0.178 0.000 1.136 38 R CA 1.284 57.309 56.100 -0.124 0.000 0.959 38 R CB -0.266 29.995 30.300 -0.066 0.000 0.856 38 R HN 0.530 nan 8.270 nan 0.000 0.437 39 Q N 1.491 121.183 119.800 -0.180 0.000 2.337 39 Q HA 0.056 4.396 4.340 0.000 0.000 0.255 39 Q C 0.033 175.849 176.000 -0.307 0.000 0.997 39 Q CA 0.042 55.740 55.803 -0.174 0.000 0.925 39 Q CB 1.087 29.767 28.738 -0.096 0.000 1.212 39 Q HN 0.044 nan 8.270 nan 0.000 0.436 40 K N 2.552 122.759 120.400 -0.322 0.000 2.242 40 K HA 0.205 4.525 4.320 0.000 0.000 0.200 40 K C 0.183 176.683 176.600 -0.166 0.000 1.050 40 K CA 0.636 56.658 56.287 -0.442 0.000 0.981 40 K CB 0.458 32.749 32.500 -0.348 0.000 0.795 40 K HN 0.914 nan 8.250 nan 0.000 0.477 41 G N 1.895 110.646 108.800 -0.082 0.000 2.999 41 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 41 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 41 G C -1.113 173.823 174.900 0.060 0.000 1.057 41 G CA -0.746 44.379 45.100 0.042 0.000 0.784 41 G HN 0.373 nan 8.290 nan 0.000 0.575 42 H N 0.080 119.172 119.070 0.037 0.000 3.174 42 H HA 0.279 4.835 4.556 0.000 0.000 0.323 42 H C 1.353 176.711 175.328 0.050 0.000 1.022 42 H CA 1.682 57.751 56.048 0.034 0.000 1.322 42 H CB 0.466 30.243 29.762 0.025 0.000 1.229 42 H HN 1.206 nan 8.280 nan 0.000 0.597 43 A N 3.002 125.908 122.820 0.144 0.000 2.371 43 A HA 0.311 4.631 4.320 0.000 0.000 0.257 43 A C 0.081 177.725 177.584 0.099 0.000 1.089 43 A CA -0.530 51.571 52.037 0.107 0.000 0.794 43 A CB 0.367 19.401 19.000 0.057 0.000 1.029 43 A HN 0.819 nan 8.150 nan 0.000 0.488 44 E N -0.022 120.237 120.200 0.099 0.000 2.227 44 E HA 0.584 4.934 4.350 0.000 0.000 0.268 44 E C -1.602 174.914 176.600 -0.139 0.000 0.907 44 E CA -0.596 55.790 56.400 -0.023 0.000 0.786 44 E CB 2.249 32.000 29.700 0.084 0.000 1.191 44 E HN 0.478 nan 8.360 nan 0.000 0.411 45 L N 3.088 124.054 121.223 -0.428 0.000 2.376 45 L HA 0.406 4.746 4.340 0.000 0.000 0.275 45 L C -1.897 174.631 176.870 -0.570 0.000 0.987 45 L CA -0.415 54.213 54.840 -0.354 0.000 0.828 45 L CB 0.729 42.673 42.059 -0.191 0.000 1.249 45 L HN 0.490 nan 8.230 nan 0.000 0.409 46 Y N 5.253 125.605 120.300 0.088 0.000 2.363 46 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 46 Y C 0.764 176.690 175.900 0.045 0.000 0.984 46 Y CA -0.849 57.305 58.100 0.090 0.000 1.248 46 Y CB 1.359 39.918 38.460 0.166 0.000 1.116 46 Y HN 0.622 nan 8.280 nan 0.000 0.470 47 R N 1.047 121.622 120.500 0.124 0.000 3.812 47 R HA -0.307 4.033 4.340 0.000 0.000 0.448 47 R C 1.666 177.984 176.300 0.031 0.000 0.241 47 R CA 1.831 57.972 56.100 0.069 0.000 1.418 47 R CB -1.455 28.893 30.300 0.079 0.000 0.951 47 R HN 0.924 nan 8.270 nan 0.000 0.584 48 G N 0.120 108.935 108.800 0.026 0.000 2.712 48 G HA2 0.347 4.307 3.960 0.000 0.000 0.212 48 G HA3 0.347 4.307 3.960 0.000 0.000 0.212 48 G C 0.099 174.973 174.900 -0.043 0.000 1.142 48 G CA 0.469 45.564 45.100 -0.008 0.000 0.789 48 G HN 0.723 nan 8.290 nan 0.000 0.535 49 A N 0.303 123.101 122.820 -0.035 0.000 2.366 49 A HA 0.610 4.930 4.320 0.000 0.000 0.272 49 A C -0.177 177.241 177.584 -0.277 0.000 1.135 49 A CA -0.355 51.574 52.037 -0.180 0.000 0.804 49 A CB 0.530 19.456 19.000 -0.123 0.000 1.064 49 A HN 0.243 nan 8.150 nan 0.000 0.499 50 E N 2.055 122.000 120.200 -0.425 0.000 2.185 50 E HA 0.442 4.792 4.350 0.000 0.000 0.261 50 E C -1.898 174.457 176.600 -0.409 0.000 0.879 50 E CA -0.384 55.833 56.400 -0.305 0.000 0.756 50 E CB 0.808 30.415 29.700 -0.155 0.000 1.152 50 E HN 0.626 nan 8.360 nan 0.000 0.416 51 Y N 2.874 123.211 120.300 0.063 0.000 2.593 51 Y HA 0.107 4.657 4.550 0.000 0.000 0.331 51 Y C 1.441 177.366 175.900 0.042 0.000 0.986 51 Y CA -0.495 57.645 58.100 0.065 0.000 1.262 51 Y CB 1.314 39.848 38.460 0.123 0.000 1.098 51 Y HN 0.539 nan 8.280 nan 0.000 0.506 52 S N 0.017 115.788 115.700 0.118 0.000 2.387 52 S HA -0.004 4.466 4.470 0.000 0.000 0.226 52 S C 0.528 175.187 174.600 0.097 0.000 1.026 52 S CA 0.252 58.501 58.200 0.082 0.000 0.972 52 S CB -0.275 62.949 63.200 0.040 0.000 0.814 52 S HN 0.221 nan 8.310 nan 0.000 0.477 53 V N 3.382 123.346 119.914 0.083 0.000 2.432 53 V HA 0.510 4.630 4.120 0.000 0.000 0.275 53 V C -0.322 175.768 176.094 -0.007 0.000 1.043 53 V CA -0.597 61.722 62.300 0.032 0.000 0.925 53 V CB 0.600 32.356 31.823 -0.111 0.000 0.985 53 V HN 0.447 nan 8.190 nan 0.000 0.466 54 N N 2.573 121.290 118.700 0.028 0.000 2.504 54 N HA 0.469 5.209 4.740 0.000 0.000 0.268 54 N C -1.022 174.528 175.510 0.067 0.000 1.184 54 N CA -0.542 52.506 53.050 -0.004 0.000 0.875 54 N CB 2.056 40.614 38.487 0.119 0.000 1.630 54 N HN 0.341 nan 8.380 nan 0.000 0.486 55 F N 0.497 120.578 119.950 0.219 0.000 2.390 55 F HA 0.377 4.904 4.527 0.000 0.000 0.307 55 F C 0.687 176.592 175.800 0.175 0.000 1.227 55 F CA -0.286 57.865 58.000 0.253 0.000 1.179 55 F CB 0.464 39.558 39.000 0.157 0.000 1.280 55 F HN 0.103 nan 8.300 nan 0.000 0.548 56 L N 2.489 123.945 121.223 0.387 0.000 2.346 56 L HA 0.424 4.764 4.340 0.000 0.000 0.276 56 L C -2.320 174.654 176.870 0.173 0.000 1.006 56 L CA -2.473 52.498 54.840 0.219 0.000 0.817 56 L CB 1.332 43.479 42.059 0.148 0.000 1.272 56 L HN 0.269 nan 8.230 nan 0.000 0.421 57 P HA 0.194 nan 4.420 nan 0.000 0.268 57 P C -0.701 176.639 177.300 0.066 0.000 1.204 57 P CA -0.156 62.995 63.100 0.085 0.000 0.768 57 P CB 1.121 32.868 31.700 0.079 0.000 0.842 58 K N 1.456 121.880 120.400 0.040 0.000 2.509 58 K HA 0.564 4.884 4.320 0.000 0.000 0.266 58 K C -1.140 175.464 176.600 0.006 0.000 0.987 58 K CA -1.047 55.252 56.287 0.021 0.000 0.868 58 K CB 2.297 34.815 32.500 0.030 0.000 1.421 58 K HN 0.119 nan 8.250 nan 0.000 0.444 59 V N 1.596 121.506 119.914 -0.006 0.000 2.487 59 V HA 0.352 4.472 4.120 0.000 0.000 0.298 59 V C -0.297 175.798 176.094 0.001 0.000 1.028 59 V CA -0.849 61.447 62.300 -0.007 0.000 0.860 59 V CB 1.792 33.605 31.823 -0.017 0.000 0.991 59 V HN 0.597 nan 8.190 nan 0.000 0.427 60 K N 5.848 126.250 120.400 0.004 0.000 2.235 60 K HA 0.657 4.977 4.320 0.000 0.000 0.266 60 K C -1.236 175.372 176.600 0.013 0.000 0.980 60 K CA -0.516 55.781 56.287 0.017 0.000 0.849 60 K CB 1.138 33.642 32.500 0.006 0.000 1.098 60 K HN 0.634 nan 8.250 nan 0.000 0.445 61 I N 3.632 124.216 120.570 0.023 0.000 2.378 61 I HA 0.208 4.378 4.170 0.000 0.000 0.291 61 I C -0.722 175.410 176.117 0.026 0.000 0.992 61 I CA -0.844 60.467 61.300 0.018 0.000 1.154 61 I CB 1.751 39.759 38.000 0.013 0.000 1.315 61 I HN 0.534 nan 8.210 nan 0.000 0.448 62 D N 6.323 126.732 120.400 0.016 0.000 2.425 62 D HA 0.400 5.040 4.640 0.000 0.000 0.240 62 D C -0.966 175.342 176.300 0.014 0.000 1.080 62 D CA -0.072 53.938 54.000 0.017 0.000 0.836 62 D CB 2.777 43.581 40.800 0.007 0.000 1.125 62 D HN 0.116 nan 8.370 nan 0.000 0.525 63 V N 1.482 121.407 119.914 0.018 0.000 2.623 63 V HA 0.666 4.786 4.120 0.000 0.000 0.304 63 V C -0.883 175.220 176.094 0.014 0.000 1.054 63 V CA -0.610 61.698 62.300 0.013 0.000 0.882 63 V CB 1.683 33.513 31.823 0.012 0.000 1.002 63 V HN 0.627 nan 8.190 nan 0.000 0.424 64 A N 7.686 130.512 122.820 0.010 0.000 2.363 64 A HA 0.876 5.196 4.320 0.000 0.000 0.270 64 A C -0.320 177.269 177.584 0.008 0.000 1.121 64 A CA -0.197 51.846 52.037 0.009 0.000 0.800 64 A CB 0.318 19.322 19.000 0.007 0.000 1.052 64 A HN 1.492 nan 8.150 nan 0.000 0.493 65 I N -1.638 118.937 120.570 0.009 0.000 3.095 65 I HA 0.827 4.997 4.170 0.000 0.000 0.310 65 I C 0.060 176.180 176.117 0.006 0.000 1.196 65 I CA -1.297 60.008 61.300 0.007 0.000 0.985 65 I CB 1.900 39.904 38.000 0.007 0.000 1.250 65 I HN 0.675 nan 8.210 nan 0.000 0.446 66 A N 1.949 124.771 122.820 0.004 0.000 2.386 66 A HA 0.304 4.624 4.320 0.000 0.000 0.248 66 A C 0.319 177.905 177.584 0.004 0.000 1.082 66 A CA 0.085 52.125 52.037 0.004 0.000 0.789 66 A CB -0.064 18.937 19.000 0.003 0.000 1.025 66 A HN 0.905 nan 8.150 nan 0.000 0.490 67 D N 0.606 121.009 120.400 0.004 0.000 2.104 67 D HA -0.168 4.472 4.640 0.000 0.000 0.194 67 D C 1.122 177.423 176.300 0.002 0.000 0.994 67 D CA 2.097 56.099 54.000 0.004 0.000 0.830 67 D CB -0.194 40.608 40.800 0.004 0.000 0.959 67 D HN 0.804 nan 8.370 nan 0.000 0.452 68 D N -0.027 120.373 120.400 0.002 0.000 2.392 68 D HA -0.141 4.499 4.640 0.000 0.000 0.228 68 D C 1.214 177.514 176.300 -0.000 0.000 1.003 68 D CA 0.583 54.583 54.000 0.000 0.000 0.917 68 D CB -0.342 40.458 40.800 0.000 0.000 0.890 68 D HN 0.251 nan 8.370 nan 0.000 0.532 69 Q N -0.475 119.325 119.800 0.001 0.000 2.247 69 Q HA 0.202 4.542 4.340 0.000 0.000 0.211 69 Q C 1.776 177.775 176.000 -0.000 0.000 0.861 69 Q CA -0.355 55.448 55.803 0.000 0.000 0.949 69 Q CB 0.495 29.234 28.738 0.001 0.000 1.115 69 Q HN 0.360 nan 8.270 nan 0.000 0.507 70 L N 1.066 122.289 121.223 0.000 0.000 1.956 70 L HA -0.278 4.062 4.340 0.000 0.000 0.216 70 L C 1.457 178.325 176.870 -0.004 0.000 1.073 70 L CA 1.871 56.711 54.840 0.000 0.000 0.762 70 L CB -0.250 41.810 42.059 0.001 0.000 0.889 70 L HN 0.293 nan 8.230 nan 0.000 0.433 71 D N -0.597 119.800 120.400 -0.005 0.000 2.123 71 D HA -0.252 4.388 4.640 0.000 0.000 0.196 71 D C 1.972 178.266 176.300 -0.010 0.000 0.992 71 D CA 1.282 55.276 54.000 -0.009 0.000 0.833 71 D CB -0.117 40.678 40.800 -0.009 0.000 0.954 71 D HN 0.451 nan 8.370 nan 0.000 0.455 72 E N 0.443 120.639 120.200 -0.008 0.000 2.058 72 E HA -0.146 4.204 4.350 0.000 0.000 0.194 72 E C 2.201 178.796 176.600 -0.008 0.000 0.997 72 E CA 0.780 57.175 56.400 -0.008 0.000 0.801 72 E CB 0.214 29.910 29.700 -0.005 0.000 0.746 72 E HN 0.021 nan 8.360 nan 0.000 0.450 73 V N 1.223 121.133 119.914 -0.006 0.000 2.307 73 V HA -0.259 3.861 4.120 0.000 0.000 0.245 73 V C 2.345 178.434 176.094 -0.009 0.000 1.045 73 V CA 1.570 63.867 62.300 -0.005 0.000 1.024 73 V CB -0.377 31.446 31.823 -0.001 0.000 0.651 73 V HN 0.328 nan 8.190 nan 0.000 0.449 74 I N 0.357 120.920 120.570 -0.012 0.000 2.335 74 I HA -0.271 3.899 4.170 0.000 0.000 0.251 74 I C 2.247 178.351 176.117 -0.021 0.000 1.129 74 I CA 2.021 63.310 61.300 -0.019 0.000 1.402 74 I CB -0.362 37.625 38.000 -0.022 0.000 1.069 74 I HN 0.398 nan 8.210 nan 0.000 0.424 75 D N 1.001 121.389 120.400 -0.019 0.000 2.091 75 D HA -0.139 4.501 4.640 0.000 0.000 0.199 75 D C 2.177 178.464 176.300 -0.021 0.000 0.980 75 D CA 1.008 54.993 54.000 -0.024 0.000 0.831 75 D CB 0.070 40.855 40.800 -0.023 0.000 0.987 75 D HN 0.251 nan 8.370 nan 0.000 0.460 76 I N -0.343 120.218 120.570 -0.015 0.000 2.394 76 I HA -0.185 3.985 4.170 0.000 0.000 0.251 76 I C 1.811 177.925 176.117 -0.004 0.000 1.136 76 I CA 0.620 61.914 61.300 -0.010 0.000 1.425 76 I CB 0.212 38.209 38.000 -0.006 0.000 1.079 76 I HN -0.031 nan 8.210 nan 0.000 0.425 77 V N -0.361 119.550 119.914 -0.005 0.000 2.379 77 V HA -0.221 3.899 4.120 0.000 0.000 0.245 77 V C 2.478 178.575 176.094 0.005 0.000 1.044 77 V CA 1.857 64.156 62.300 -0.002 0.000 1.036 77 V CB -0.313 31.507 31.823 -0.005 0.000 0.664 77 V HN 0.361 nan 8.190 nan 0.000 0.453 78 S N -0.261 115.438 115.700 -0.000 0.000 2.353 78 S HA -0.236 4.234 4.470 0.000 0.000 0.222 78 S C 2.014 176.638 174.600 0.040 0.000 1.035 78 S CA 1.739 59.947 58.200 0.014 0.000 1.025 78 S CB -0.242 62.953 63.200 -0.010 0.000 0.902 78 S HN 0.584 nan 8.310 nan 0.000 0.440 79 K N 1.053 121.453 120.400 0.001 0.000 2.097 79 K HA 0.043 4.363 4.320 0.000 0.000 0.205 79 K C 2.262 178.896 176.600 0.057 0.000 1.050 79 K CA 1.109 57.391 56.287 -0.008 0.000 0.938 79 K CB -0.229 32.245 32.500 -0.044 0.000 0.718 79 K HN 0.327 nan 8.250 nan 0.000 0.442 80 A N 1.149 123.995 122.820 0.042 0.000 1.968 80 A HA 0.030 4.350 4.320 0.000 0.000 0.217 80 A C 2.190 179.800 177.584 0.044 0.000 1.169 80 A CA 1.479 53.541 52.037 0.042 0.000 0.638 80 A CB -0.313 18.699 19.000 0.020 0.000 0.812 80 A HN 0.292 nan 8.150 nan 0.000 0.446 81 A N -2.130 120.714 122.820 0.040 0.000 2.218 81 A HA 0.267 4.587 4.320 0.000 0.000 0.209 81 A C 0.691 178.288 177.584 0.022 0.000 1.168 81 A CA -0.228 51.807 52.037 -0.004 0.000 0.804 81 A CB -0.451 18.535 19.000 -0.023 0.000 0.834 81 A HN 0.502 nan 8.150 nan 0.000 0.482 82 Y N 1.565 121.845 120.300 -0.033 0.000 2.465 82 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 82 Y C 1.595 177.502 175.900 0.012 0.000 1.102 82 Y CA 1.036 59.127 58.100 -0.015 0.000 1.358 82 Y CB 0.929 39.383 38.460 -0.009 0.000 1.213 82 Y HN 0.190 nan 8.280 nan 0.000 0.525 83 T N 0.514 114.769 114.554 -0.498 0.000 2.954 83 T HA 0.333 4.683 4.350 0.000 0.000 0.252 83 T C 1.338 175.709 174.700 -0.549 0.000 0.983 83 T CA 0.501 62.424 62.100 -0.294 0.000 0.941 83 T CB 0.050 68.884 68.868 -0.057 0.000 1.141 83 T HN 1.166 nan 8.240 nan 0.000 0.500 84 G N 1.837 109.966 108.800 -1.118 0.000 2.284 84 G HA2 -0.212 3.748 3.960 0.000 0.000 0.230 84 G HA3 -0.212 3.748 3.960 0.000 0.000 0.230 84 G C 0.089 174.800 174.900 -0.315 0.000 1.021 84 G CA 0.097 44.723 45.100 -0.790 0.000 0.619 84 G HN 0.680 nan 8.290 nan 0.000 0.510 85 K N 0.340 120.604 120.400 -0.226 0.000 2.154 85 K HA 0.515 4.835 4.320 0.000 0.000 0.264 85 K C 0.539 177.080 176.600 -0.099 0.000 1.008 85 K CA -0.786 55.435 56.287 -0.110 0.000 0.937 85 K CB 1.120 33.587 32.500 -0.054 0.000 1.002 85 K HN 0.174 nan 8.250 nan 0.000 0.469 86 I N 1.043 121.574 120.570 -0.065 0.000 2.845 86 I HA -0.135 4.035 4.170 0.000 0.000 0.296 86 I C 1.422 177.508 176.117 -0.052 0.000 1.216 86 I CA 1.717 62.983 61.300 -0.056 0.000 1.438 86 I CB -0.003 37.967 38.000 -0.051 0.000 1.342 86 I HN 0.972 nan 8.210 nan 0.000 0.577 87 G N 3.554 112.324 108.800 -0.051 0.000 2.159 87 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 87 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 87 G C 0.833 175.704 174.900 -0.049 0.000 0.986 87 G CA 0.228 45.303 45.100 -0.041 0.000 0.651 87 G HN 0.592 nan 8.290 nan 0.000 0.523 88 D N 0.625 120.982 120.400 -0.072 0.000 2.190 88 D HA 0.305 4.945 4.640 0.000 0.000 0.200 88 D C 1.873 178.133 176.300 -0.066 0.000 0.992 88 D CA 2.874 56.819 54.000 -0.092 0.000 0.854 88 D CB -0.161 40.573 40.800 -0.110 0.000 0.936 88 D HN 1.800 nan 8.370 nan 0.000 0.462 89 G N -0.698 108.077 108.800 -0.042 0.000 2.422 89 G HA2 -0.040 3.920 3.960 0.000 0.000 0.607 89 G HA3 -0.040 3.920 3.960 0.000 0.000 0.607 89 G C -1.194 173.672 174.900 -0.055 0.000 1.270 89 G CA -0.336 44.749 45.100 -0.024 0.000 0.992 89 G HN 0.246 nan 8.290 nan 0.000 0.499 90 K N -1.169 119.181 120.400 -0.084 0.000 2.509 90 K HA 0.776 5.096 4.320 0.000 0.000 0.266 90 K C -1.067 175.321 176.600 -0.354 0.000 0.987 90 K CA -1.083 55.043 56.287 -0.269 0.000 0.868 90 K CB 2.504 34.729 32.500 -0.458 0.000 1.421 90 K HN 0.549 nan 8.250 nan 0.000 0.444 91 I N 1.711 122.016 120.570 -0.442 0.000 2.362 91 I HA 0.350 4.520 4.170 0.000 0.000 0.289 91 I C -1.096 174.748 176.117 -0.454 0.000 0.994 91 I CA -0.802 60.319 61.300 -0.299 0.000 1.158 91 I CB 0.649 38.565 38.000 -0.141 0.000 1.315 91 I HN 0.391 nan 8.210 nan 0.000 0.451 92 F N 5.581 125.532 119.950 0.001 0.000 2.458 92 F HA 0.580 5.107 4.527 0.000 0.000 0.336 92 F C -0.050 175.750 175.800 0.000 0.000 1.114 92 F CA -0.961 57.040 58.000 0.002 0.000 0.987 92 F CB 1.734 40.734 39.000 0.001 0.000 1.130 92 F HN 0.000 nan 8.300 nan 0.000 0.458 93 V N 2.990 122.995 119.914 0.151 0.000 2.444 93 V HA 0.846 4.966 4.120 0.000 0.000 0.294 93 V C -0.273 175.869 176.094 0.081 0.000 1.022 93 V CA -0.673 61.681 62.300 0.089 0.000 0.850 93 V CB 1.307 33.157 31.823 0.044 0.000 0.992 93 V HN 0.944 nan 8.190 nan 0.000 0.426 94 A N 3.509 126.366 122.820 0.063 0.000 2.386 94 A HA 0.901 5.221 4.320 0.000 0.000 0.308 94 A C -0.713 176.888 177.584 0.028 0.000 1.128 94 A CA -0.710 51.353 52.037 0.043 0.000 0.789 94 A CB 1.687 20.708 19.000 0.035 0.000 1.325 94 A HN 0.781 nan 8.150 nan 0.000 0.437 95 E N 0.307 120.519 120.200 0.021 0.000 2.200 95 E HA 0.518 4.868 4.350 0.000 0.000 0.283 95 E C -1.384 175.222 176.600 0.011 0.000 1.015 95 E CA -0.004 56.405 56.400 0.015 0.000 0.819 95 E CB 0.698 30.405 29.700 0.012 0.000 1.081 95 E HN 0.489 nan 8.360 nan 0.000 0.397 96 L N 5.013 126.242 121.223 0.009 0.000 2.275 96 L HA 0.237 4.577 4.340 0.000 0.000 0.288 96 L C 1.046 177.919 176.870 0.005 0.000 1.046 96 L CA -0.088 54.756 54.840 0.006 0.000 0.805 96 L CB 1.241 43.304 42.059 0.007 0.000 1.193 96 L HN 0.757 nan 8.230 nan 0.000 0.426 97 Q N 2.441 122.243 119.800 0.003 0.000 2.212 97 Q HA 0.111 4.451 4.340 0.000 0.000 0.199 97 Q C 0.272 176.273 176.000 0.002 0.000 0.950 97 Q CA 0.869 56.674 55.803 0.003 0.000 0.863 97 Q CB 0.587 29.326 28.738 0.002 0.000 0.944 97 Q HN 0.458 nan 8.270 nan 0.000 0.465 98 R N -0.757 119.744 120.500 0.001 0.000 2.663 98 R HA 0.488 4.828 4.340 0.000 0.000 0.267 98 R C -2.070 174.231 176.300 0.001 0.000 1.038 98 R CA -0.452 55.648 56.100 0.001 0.000 0.886 98 R CB 2.143 32.443 30.300 0.000 0.000 1.249 98 R HN -0.122 nan 8.270 nan 0.000 0.463 99 V N 3.555 123.469 119.914 0.001 0.000 2.808 99 V HA 0.586 4.706 4.120 0.000 0.000 0.308 99 V C -1.050 175.044 176.094 0.000 0.000 1.099 99 V CA -0.764 61.536 62.300 0.001 0.000 0.920 99 V CB 2.004 33.828 31.823 0.002 0.000 1.014 99 V HN 0.569 nan 8.190 nan 0.000 0.425 100 I N 3.050 123.620 120.570 -0.000 0.000 2.499 100 I HA 0.500 4.670 4.170 0.000 0.000 0.288 100 I C 0.007 176.124 176.117 -0.000 0.000 1.048 100 I CA -0.435 60.865 61.300 -0.000 0.000 1.062 100 I CB 2.036 40.036 38.000 -0.001 0.000 1.238 100 I HN 0.523 nan 8.210 nan 0.000 0.426 101 R N 5.540 126.040 120.500 -0.000 0.000 2.288 101 R HA 0.368 4.708 4.340 0.000 0.000 0.330 101 R C 0.883 177.183 176.300 -0.001 0.000 1.069 101 R CA -0.055 56.045 56.100 -0.000 0.000 0.941 101 R CB 0.417 30.717 30.300 0.000 0.000 0.998 101 R HN 0.720 nan 8.270 nan 0.000 0.452 102 I N 3.552 124.122 120.570 -0.001 0.000 2.194 102 I HA -0.350 3.820 4.170 0.000 0.000 0.246 102 I C 2.511 178.627 176.117 -0.001 0.000 1.093 102 I CA 1.479 62.778 61.300 -0.001 0.000 1.355 102 I CB -0.257 37.742 38.000 -0.002 0.000 1.046 102 I HN 0.654 nan 8.210 nan 0.000 0.413 103 R N 0.653 121.153 120.500 -0.001 0.000 2.152 103 R HA -0.164 4.176 4.340 0.000 0.000 0.232 103 R C 1.995 178.295 176.300 -0.000 0.000 1.117 103 R CA 2.035 58.135 56.100 -0.001 0.000 0.981 103 R CB -0.087 30.213 30.300 -0.000 0.000 0.870 103 R HN 0.542 nan 8.270 nan 0.000 0.451 104 T N -5.793 108.761 114.554 -0.000 0.000 2.955 104 T HA 0.280 4.630 4.350 0.000 0.000 0.251 104 T C 1.248 175.948 174.700 -0.000 0.000 1.002 104 T CA 0.388 62.488 62.100 -0.000 0.000 0.970 104 T CB 1.002 69.870 68.868 -0.000 0.000 1.091 104 T HN 0.314 nan 8.240 nan 0.000 0.495 105 G N 1.473 110.272 108.800 -0.000 0.000 2.176 105 G HA2 -0.232 3.728 3.960 0.000 0.000 0.253 105 G HA3 -0.232 3.728 3.960 0.000 0.000 0.253 105 G C -0.181 174.719 174.900 -0.000 0.000 0.979 105 G CA 0.092 45.191 45.100 -0.000 0.000 0.641 105 G HN 0.677 nan 8.290 nan 0.000 0.530 106 E N 0.491 120.691 120.200 -0.000 0.000 2.415 106 E HA 0.488 4.838 4.350 0.000 0.000 0.262 106 E C 0.608 177.208 176.600 0.000 0.000 1.038 106 E CA 0.563 56.963 56.400 0.000 0.000 0.921 106 E CB 0.748 30.448 29.700 0.000 0.000 0.950 106 E HN 0.789 nan 8.360 nan 0.000 0.438 107 A N 3.268 126.088 122.820 0.000 0.000 2.374 107 A HA 0.489 4.809 4.320 0.000 0.000 0.317 107 A C -0.316 177.269 177.584 0.001 0.000 1.094 107 A CA -0.658 51.380 52.037 0.001 0.000 0.765 107 A CB 0.978 19.978 19.000 0.000 0.000 1.268 107 A HN 0.727 nan 8.150 nan 0.000 0.438 108 D N 0.213 120.613 120.400 0.001 0.000 3.771 108 D HA -0.276 4.364 4.640 0.000 0.000 0.145 108 D C 1.060 177.361 176.300 0.002 0.000 0.892 108 D CA 1.930 55.931 54.000 0.002 0.000 1.080 108 D CB -0.845 39.956 40.800 0.002 0.000 0.498 108 D HN 0.818 nan 8.370 nan 0.000 0.499 109 E N 0.608 120.809 120.200 0.002 0.000 2.171 109 E HA -0.143 4.207 4.350 0.000 0.000 0.197 109 E C 1.784 178.384 176.600 0.002 0.000 0.997 109 E CA 1.496 57.897 56.400 0.002 0.000 0.810 109 E CB -0.218 29.483 29.700 0.002 0.000 0.738 109 E HN 0.411 nan 8.360 nan 0.000 0.467 110 A N -0.090 122.731 122.820 0.001 0.000 2.218 110 A HA 0.240 4.560 4.320 0.000 0.000 0.209 110 A C 1.949 179.534 177.584 0.001 0.000 1.168 110 A CA 0.815 52.852 52.037 0.001 0.000 0.804 110 A CB 0.063 19.063 19.000 0.001 0.000 0.834 110 A HN 0.289 nan 8.150 nan 0.000 0.482 111 A N -0.544 122.277 122.820 0.001 0.000 2.132 111 A HA 0.466 4.786 4.320 0.000 0.000 0.213 111 A C 0.939 178.524 177.584 0.001 0.000 1.154 111 A CA 0.216 52.254 52.037 0.001 0.000 0.753 111 A CB -0.183 18.818 19.000 0.001 0.000 0.826 111 A HN 0.443 nan 8.150 nan 0.000 0.469 112 L N 0.000 121.224 121.223 0.002 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.841 54.840 0.002 0.000 0.813 112 L CB 0.000 42.061 42.059 0.003 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502