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 2a1b_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.016 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 I N 1.104 121.690 120.570 0.027 0.000 3.275 3 I HA 0.301 4.471 4.170 0.000 0.000 0.345 3 I C 0.916 177.044 176.117 0.019 0.000 1.202 3 I CA 0.280 61.596 61.300 0.027 0.000 1.483 3 I CB -0.575 37.452 38.000 0.046 0.000 1.293 3 I HN 0.602 nan 8.210 nan 0.000 0.508 4 A N 5.462 128.289 122.820 0.012 0.000 2.630 4 A HA 0.127 4.447 4.320 0.000 0.000 0.231 4 A C 0.149 177.738 177.584 0.008 0.000 1.023 4 A CA 0.586 52.626 52.037 0.005 0.000 0.773 4 A CB 0.057 19.055 19.000 -0.002 0.000 0.923 4 A HN 1.255 nan 8.150 nan 0.000 0.497 5 V N 2.970 122.888 119.914 0.005 0.000 2.448 5 V HA 0.739 4.859 4.120 0.000 0.000 0.295 5 V C 0.451 176.551 176.094 0.010 0.000 1.025 5 V CA 0.406 62.712 62.300 0.010 0.000 0.859 5 V CB 1.490 33.319 31.823 0.010 0.000 0.988 5 V HN 1.522 nan 8.190 nan 0.000 0.431 6 G N 7.670 116.478 108.800 0.014 0.000 2.478 6 G HA2 0.700 4.660 3.960 0.000 0.000 0.317 6 G HA3 0.700 4.660 3.960 0.000 0.000 0.317 6 G C -0.793 174.124 174.900 0.028 0.000 1.259 6 G CA -0.728 44.380 45.100 0.013 0.000 0.933 6 G HN 1.078 nan 8.290 nan 0.000 0.478 7 M N 1.995 121.618 119.600 0.040 0.000 2.593 7 M HA 0.821 5.301 4.480 0.000 0.000 0.290 7 M C -1.687 174.643 176.300 0.050 0.000 1.244 7 M CA -1.226 54.102 55.300 0.048 0.000 0.857 7 M CB 2.948 35.581 32.600 0.055 0.000 1.738 7 M HN 0.451 nan 8.290 nan 0.000 0.461 8 I N 1.107 121.705 120.570 0.046 0.000 2.627 8 I HA 0.433 4.603 4.170 0.000 0.000 0.288 8 I C -1.363 174.779 176.117 0.042 0.000 1.202 8 I CA -0.101 61.223 61.300 0.040 0.000 1.050 8 I CB 2.300 40.315 38.000 0.025 0.000 1.264 8 I HN 1.068 nan 8.210 nan 0.000 0.429 9 E N 4.749 124.974 120.200 0.042 0.000 2.312 9 E HA 0.605 4.955 4.350 0.000 0.000 0.259 9 E C -1.113 175.509 176.600 0.036 0.000 1.122 9 E CA -0.224 56.203 56.400 0.045 0.000 0.922 9 E CB 1.651 31.374 29.700 0.038 0.000 1.109 9 E HN 0.652 nan 8.360 nan 0.000 0.442 10 T N 0.951 115.531 114.554 0.043 0.000 2.893 10 T HA 0.294 4.644 4.350 0.000 0.000 0.337 10 T C -1.694 173.033 174.700 0.046 0.000 1.587 10 T CA -0.684 61.436 62.100 0.033 0.000 1.066 10 T CB 1.031 69.909 68.868 0.016 0.000 1.414 10 T HN 0.457 nan 8.240 nan 0.000 0.488 11 R N 1.441 121.964 120.500 0.037 0.000 2.207 11 R HA 0.622 4.962 4.340 0.000 0.000 0.334 11 R C 0.192 176.522 176.300 0.050 0.000 1.013 11 R CA 1.053 57.180 56.100 0.045 0.000 0.858 11 R CB 0.570 30.890 30.300 0.033 0.000 1.094 11 R HN 1.151 nan 8.270 nan 0.000 0.457 12 G N 2.934 111.781 108.800 0.079 0.000 2.697 12 G HA2 -0.239 3.722 3.960 0.000 0.000 0.686 12 G HA3 -0.239 3.722 3.960 0.000 0.000 0.686 12 G C -0.531 174.447 174.900 0.130 0.000 1.179 12 G CA -0.439 44.719 45.100 0.097 0.000 0.765 12 G HN 0.554 nan 8.290 nan 0.000 0.649 13 F N 2.696 122.653 119.950 0.012 0.000 2.317 13 F HA 0.253 4.780 4.527 0.000 0.000 0.293 13 F C 0.038 175.817 175.800 -0.036 0.000 1.085 13 F CA 1.320 59.314 58.000 -0.010 0.000 1.390 13 F CB -0.281 38.711 39.000 -0.014 0.000 1.077 13 F HN 0.354 nan 8.300 nan 0.000 0.517 14 P HA -0.109 nan 4.420 nan 0.000 0.220 14 P C 1.268 178.450 177.300 -0.197 0.000 1.148 14 P CA 2.026 65.029 63.100 -0.162 0.000 0.803 14 P CB -0.194 31.497 31.700 -0.014 0.000 0.782 15 A N -1.020 121.720 122.820 -0.133 0.000 2.072 15 A HA -0.031 4.289 4.320 0.000 0.000 0.216 15 A C 2.234 179.735 177.584 -0.138 0.000 1.156 15 A CA 0.864 52.839 52.037 -0.104 0.000 0.701 15 A CB -1.353 17.619 19.000 -0.047 0.000 0.816 15 A HN 0.110 nan 8.150 nan 0.000 0.458 16 V N -0.393 119.398 119.914 -0.205 0.000 2.719 16 V HA -0.117 4.003 4.120 0.000 0.000 0.252 16 V C 2.349 178.269 176.094 -0.290 0.000 1.065 16 V CA 1.806 63.988 62.300 -0.198 0.000 1.086 16 V CB -0.006 31.723 31.823 -0.157 0.000 0.700 16 V HN 0.330 nan 8.190 nan 0.000 0.467 17 V N 0.163 119.796 119.914 -0.469 0.000 2.379 17 V HA -0.152 3.968 4.120 0.000 0.000 0.245 17 V C 2.529 178.488 176.094 -0.225 0.000 1.044 17 V CA 2.080 64.124 62.300 -0.426 0.000 1.036 17 V CB -0.635 30.857 31.823 -0.551 0.000 0.664 17 V HN 0.638 nan 8.190 nan 0.000 0.453 18 E N 1.082 121.171 120.200 -0.186 0.000 2.204 18 E HA -0.130 4.220 4.350 0.000 0.000 0.194 18 E C 2.011 178.560 176.600 -0.085 0.000 0.989 18 E CA 1.514 57.846 56.400 -0.112 0.000 0.824 18 E CB -0.362 29.283 29.700 -0.091 0.000 0.756 18 E HN 0.510 nan 8.360 nan 0.000 0.477 19 A N 0.542 123.307 122.820 -0.091 0.000 1.929 19 A HA 0.129 4.449 4.320 0.000 0.000 0.216 19 A C 2.400 179.954 177.584 -0.050 0.000 1.176 19 A CA 1.618 53.620 52.037 -0.058 0.000 0.628 19 A CB -0.770 18.200 19.000 -0.049 0.000 0.816 19 A HN 0.358 nan 8.150 nan 0.000 0.444 20 A N -0.237 122.541 122.820 -0.070 0.000 1.929 20 A HA -0.119 4.201 4.320 0.000 0.000 0.216 20 A C 1.800 179.359 177.584 -0.042 0.000 1.176 20 A CA 1.926 53.933 52.037 -0.050 0.000 0.628 20 A CB -0.570 18.389 19.000 -0.069 0.000 0.816 20 A HN 0.480 nan 8.150 nan 0.000 0.444 21 D N -0.589 119.776 120.400 -0.058 0.000 2.178 21 D HA -0.066 4.574 4.640 0.000 0.000 0.202 21 D C 2.106 178.389 176.300 -0.029 0.000 0.974 21 D CA 1.469 55.443 54.000 -0.042 0.000 0.841 21 D CB 0.112 40.881 40.800 -0.051 0.000 0.953 21 D HN 0.369 nan 8.370 nan 0.000 0.478 22 S N -0.585 115.097 115.700 -0.030 0.000 2.329 22 S HA -0.117 4.353 4.470 0.000 0.000 0.215 22 S C 2.048 176.641 174.600 -0.013 0.000 1.031 22 S CA 0.994 59.181 58.200 -0.021 0.000 0.985 22 S CB -0.297 62.890 63.200 -0.022 0.000 0.917 22 S HN 0.288 nan 8.310 nan 0.000 0.441 23 M N 0.975 120.569 119.600 -0.011 0.000 2.103 23 M HA -0.139 4.342 4.480 0.000 0.000 0.255 23 M C 2.235 178.536 176.300 0.002 0.000 1.074 23 M CA 1.377 56.675 55.300 -0.003 0.000 1.090 23 M CB -0.798 31.803 32.600 0.002 0.000 1.325 23 M HN 0.208 nan 8.290 nan 0.000 0.403 24 V N 0.138 120.053 119.914 0.002 0.000 2.913 24 V HA -0.207 3.913 4.120 0.000 0.000 0.260 24 V C 1.977 178.073 176.094 0.002 0.000 1.098 24 V CA 1.783 64.086 62.300 0.006 0.000 1.121 24 V CB -0.415 31.413 31.823 0.007 0.000 0.714 24 V HN 0.442 nan 8.190 nan 0.000 0.487 25 K N -0.323 120.075 120.400 -0.003 0.000 2.214 25 K HA 0.252 4.572 4.320 0.000 0.000 0.201 25 K C 2.122 178.721 176.600 -0.003 0.000 1.049 25 K CA 0.923 57.208 56.287 -0.004 0.000 0.978 25 K CB -0.178 32.317 32.500 -0.008 0.000 0.842 25 K HN 0.397 nan 8.250 nan 0.000 0.474 26 A N 1.360 124.177 122.820 -0.004 0.000 2.172 26 A HA 0.148 4.468 4.320 0.000 0.000 0.216 26 A C 0.863 178.446 177.584 -0.001 0.000 1.154 26 A CA 1.325 53.360 52.037 -0.004 0.000 0.701 26 A CB -0.160 18.837 19.000 -0.005 0.000 0.789 26 A HN 0.317 nan 8.150 nan 0.000 0.465 27 A N -1.724 121.096 122.820 0.001 0.000 2.557 27 A HA 0.661 4.981 4.320 0.000 0.000 0.292 27 A C -0.526 177.062 177.584 0.006 0.000 1.139 27 A CA -0.753 51.285 52.037 0.003 0.000 0.665 27 A CB 0.456 19.458 19.000 0.003 0.000 1.285 27 A HN 0.002 nan 8.150 nan 0.000 0.433 28 R N 0.956 121.461 120.500 0.008 0.000 4.496 28 R HA 0.297 4.637 4.340 0.000 0.000 0.211 28 R C -0.264 176.047 176.300 0.019 0.000 1.738 28 R CA 0.283 56.390 56.100 0.011 0.000 1.528 28 R CB -0.868 29.438 30.300 0.010 0.000 1.414 28 R HN 0.736 nan 8.270 nan 0.000 0.812 29 V N -2.216 117.710 119.914 0.021 0.000 2.715 29 V HA 0.562 4.682 4.120 0.000 0.000 0.310 29 V C 0.153 176.271 176.094 0.041 0.000 1.054 29 V CA -0.747 61.572 62.300 0.032 0.000 0.928 29 V CB 2.278 34.117 31.823 0.027 0.000 1.007 29 V HN 0.097 nan 8.190 nan 0.000 0.437 30 T N 5.796 120.388 114.554 0.064 0.000 2.743 30 T HA 0.467 4.817 4.350 0.000 0.000 0.292 30 T C -0.305 174.451 174.700 0.092 0.000 0.972 30 T CA -0.105 62.043 62.100 0.080 0.000 0.967 30 T CB 0.923 69.859 68.868 0.113 0.000 0.926 30 T HN 0.840 nan 8.240 nan 0.000 0.459 31 L N 6.923 128.190 121.223 0.075 0.000 2.530 31 L HA 0.166 4.506 4.340 0.000 0.000 0.273 31 L C 1.309 178.245 176.870 0.110 0.000 1.141 31 L CA 0.336 55.222 54.840 0.077 0.000 0.905 31 L CB 0.071 42.165 42.059 0.059 0.000 1.202 31 L HN 0.572 nan 8.230 nan 0.000 0.473 32 V N 2.894 122.876 119.914 0.113 0.000 2.725 32 V HA 0.641 4.761 4.120 0.000 0.000 0.247 32 V C 0.917 177.081 176.094 0.117 0.000 1.058 32 V CA 0.917 63.295 62.300 0.129 0.000 1.080 32 V CB -0.832 31.031 31.823 0.066 0.000 0.713 32 V HN 1.019 nan 8.190 nan 0.000 0.465 33 G N -0.543 108.327 108.800 0.117 0.000 2.316 33 G HA2 0.424 4.384 3.960 0.000 0.000 0.296 33 G HA3 0.424 4.384 3.960 0.000 0.000 0.296 33 G C -1.844 173.176 174.900 0.200 0.000 1.399 33 G CA -0.295 44.895 45.100 0.150 0.000 0.833 33 G HN 1.063 nan 8.290 nan 0.000 0.565 34 Y N -0.112 120.225 120.300 0.060 0.000 2.391 34 Y HA 0.848 5.398 4.550 0.000 0.000 0.341 34 Y C -0.625 175.313 175.900 0.064 0.000 0.965 34 Y CA -1.258 56.883 58.100 0.068 0.000 1.067 34 Y CB 2.513 41.034 38.460 0.102 0.000 1.199 34 Y HN 0.601 nan 8.280 nan 0.000 0.450 35 E N 3.586 123.742 120.200 -0.074 0.000 2.179 35 E HA 0.424 4.774 4.350 0.000 0.000 0.275 35 E C -1.634 174.887 176.600 -0.133 0.000 0.945 35 E CA -0.841 55.455 56.400 -0.173 0.000 0.792 35 E CB 1.297 30.961 29.700 -0.060 0.000 1.125 35 E HN 0.690 nan 8.360 nan 0.000 0.397 36 K N 4.471 124.761 120.400 -0.185 0.000 2.339 36 K HA 0.329 4.649 4.320 0.000 0.000 0.264 36 K C 0.010 176.584 176.600 -0.044 0.000 0.986 36 K CA -0.322 55.919 56.287 -0.077 0.000 0.866 36 K CB 1.121 33.557 32.500 -0.107 0.000 1.103 36 K HN 0.444 nan 8.250 nan 0.000 0.441 37 I N 1.459 122.024 120.570 -0.008 0.000 3.783 37 I HA 0.142 4.312 4.170 0.000 0.000 0.310 37 I C 0.783 176.899 176.117 -0.002 0.000 1.274 37 I CA -0.037 61.259 61.300 -0.008 0.000 1.294 37 I CB -0.038 37.962 38.000 0.000 0.000 1.051 37 I HN 0.854 nan 8.210 nan 0.000 0.435 38 G N 0.654 109.459 108.800 0.008 0.000 2.719 38 G HA2 0.100 4.060 3.960 0.000 0.000 0.686 38 G HA3 0.100 4.060 3.960 0.000 0.000 0.686 38 G C 0.217 175.128 174.900 0.017 0.000 1.201 38 G CA -0.324 44.782 45.100 0.010 0.000 0.768 38 G HN 0.758 nan 8.290 nan 0.000 0.629 39 S N -0.552 115.160 115.700 0.020 0.000 4.035 39 S HA 0.275 4.745 4.470 0.000 0.000 0.339 39 S C 2.612 177.231 174.600 0.032 0.000 1.040 39 S CA 1.338 59.551 58.200 0.021 0.000 0.972 39 S CB -1.330 61.879 63.200 0.015 0.000 0.855 39 S HN 3.264 nan 8.310 nan 0.000 0.496 40 G N 0.715 109.540 108.800 0.043 0.000 2.205 40 G HA2 -0.338 3.622 3.960 0.000 0.000 0.269 40 G HA3 -0.338 3.622 3.960 0.000 0.000 0.269 40 G C -0.063 174.879 174.900 0.071 0.000 0.977 40 G CA 0.824 45.960 45.100 0.059 0.000 0.652 40 G HN 0.985 nan 8.290 nan 0.000 0.539 41 R N -0.208 120.329 120.500 0.062 0.000 2.297 41 R HA 0.590 4.930 4.340 0.000 0.000 0.308 41 R C -0.152 176.203 176.300 0.092 0.000 1.029 41 R CA -0.039 56.100 56.100 0.065 0.000 0.929 41 R CB 2.048 32.373 30.300 0.041 0.000 1.046 41 R HN 0.700 nan 8.270 nan 0.000 0.461 42 V N -1.056 118.928 119.914 0.117 0.000 2.711 42 V HA 0.471 4.591 4.120 0.000 0.000 0.304 42 V C -0.433 175.751 176.094 0.150 0.000 1.097 42 V CA -0.829 61.576 62.300 0.174 0.000 0.906 42 V CB 1.978 33.997 31.823 0.326 0.000 1.015 42 V HN 0.694 nan 8.190 nan 0.000 0.427 43 T N 3.333 117.968 114.554 0.136 0.000 2.929 43 T HA 0.761 5.111 4.350 0.000 0.000 0.284 43 T C -0.402 174.388 174.700 0.150 0.000 1.014 43 T CA -0.582 61.583 62.100 0.108 0.000 1.051 43 T CB 2.009 70.917 68.868 0.067 0.000 1.028 43 T HN 0.772 nan 8.240 nan 0.000 0.485 44 V N 2.781 122.759 119.914 0.106 0.000 2.588 44 V HA 0.523 4.643 4.120 0.000 0.000 0.304 44 V C -0.644 175.494 176.094 0.075 0.000 1.042 44 V CA -0.784 61.580 62.300 0.106 0.000 0.877 44 V CB 1.499 33.356 31.823 0.058 0.000 0.996 44 V HN 0.727 nan 8.190 nan 0.000 0.425 45 I N 5.894 126.512 120.570 0.079 0.000 2.433 45 I HA 0.736 4.906 4.170 0.000 0.000 0.292 45 I C -0.282 175.868 176.117 0.055 0.000 1.001 45 I CA -0.945 60.389 61.300 0.057 0.000 1.119 45 I CB 1.928 39.956 38.000 0.046 0.000 1.289 45 I HN 0.469 nan 8.210 nan 0.000 0.438 46 V N 2.933 122.874 119.914 0.044 0.000 3.126 46 V HA 0.783 4.903 4.120 0.000 0.000 0.314 46 V C -0.677 175.444 176.094 0.044 0.000 1.138 46 V CA -0.781 61.548 62.300 0.048 0.000 1.034 46 V CB 2.328 34.174 31.823 0.039 0.000 1.075 46 V HN 0.693 nan 8.190 nan 0.000 0.442 47 R N 0.304 120.840 120.500 0.060 0.000 2.698 47 R HA 0.923 5.263 4.340 0.000 0.000 0.275 47 R C -0.016 176.322 176.300 0.062 0.000 1.001 47 R CA 0.073 56.209 56.100 0.061 0.000 0.896 47 R CB 1.561 31.914 30.300 0.088 0.000 1.218 47 R HN 1.590 nan 8.270 nan 0.000 0.462 48 G N 1.007 109.836 108.800 0.048 0.000 2.336 48 G HA2 0.132 4.092 3.960 0.000 0.000 0.286 48 G HA3 0.132 4.092 3.960 0.000 0.000 0.286 48 G C -1.428 173.488 174.900 0.027 0.000 1.269 48 G CA -0.838 44.286 45.100 0.040 0.000 0.873 48 G HN 0.388 nan 8.290 nan 0.000 0.494 49 D N -1.110 119.301 120.400 0.019 0.000 2.372 49 D HA 0.316 4.956 4.640 0.000 0.000 0.243 49 D C 1.688 177.991 176.300 0.005 0.000 1.297 49 D CA 0.426 54.432 54.000 0.011 0.000 0.958 49 D CB 1.534 42.339 40.800 0.008 0.000 1.114 49 D HN 0.501 nan 8.370 nan 0.000 0.496 50 V N 0.651 120.564 119.914 -0.001 0.000 2.323 50 V HA -0.200 3.920 4.120 0.000 0.000 0.244 50 V C 1.793 177.881 176.094 -0.011 0.000 1.041 50 V CA 2.474 64.769 62.300 -0.009 0.000 1.025 50 V CB -0.582 31.234 31.823 -0.012 0.000 0.656 50 V HN 0.661 nan 8.190 nan 0.000 0.451 51 S N -0.214 115.482 115.700 -0.007 0.000 2.481 51 S HA 0.092 4.562 4.470 0.000 0.000 0.231 51 S C 1.941 176.538 174.600 -0.005 0.000 0.996 51 S CA 0.919 59.114 58.200 -0.008 0.000 0.942 51 S CB -0.376 62.820 63.200 -0.006 0.000 0.768 51 S HN 0.734 nan 8.310 nan 0.000 0.520 52 G N 1.501 110.300 108.800 -0.001 0.000 2.408 52 G HA2 -0.020 3.940 3.960 0.000 0.000 0.213 52 G HA3 -0.020 3.940 3.960 0.000 0.000 0.213 52 G C 1.334 176.234 174.900 0.002 0.000 1.177 52 G CA 0.646 45.747 45.100 0.002 0.000 0.802 52 G HN 0.430 nan 8.290 nan 0.000 0.533 53 V N 0.453 120.368 119.914 0.001 0.000 2.720 53 V HA -0.181 3.939 4.120 0.000 0.000 0.256 53 V C 2.727 178.816 176.094 -0.009 0.000 1.082 53 V CA 1.932 64.232 62.300 -0.000 0.000 1.101 53 V CB -0.214 31.609 31.823 -0.001 0.000 0.693 53 V HN 0.386 nan 8.190 nan 0.000 0.479 54 Q N -0.333 119.459 119.800 -0.013 0.000 1.922 54 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 54 Q C 2.454 178.446 176.000 -0.013 0.000 0.979 54 Q CA 1.541 57.333 55.803 -0.019 0.000 0.841 54 Q CB -0.482 28.244 28.738 -0.020 0.000 0.903 54 Q HN 0.570 nan 8.270 nan 0.000 0.431 55 A N 0.614 123.429 122.820 -0.009 0.000 2.023 55 A HA -0.309 4.011 4.320 0.000 0.000 0.223 55 A C 2.125 179.705 177.584 -0.006 0.000 1.180 55 A CA 2.434 54.467 52.037 -0.007 0.000 0.659 55 A CB -0.893 18.104 19.000 -0.005 0.000 0.817 55 A HN 0.549 nan 8.150 nan 0.000 0.466 56 S N -1.449 114.248 115.700 -0.004 0.000 2.421 56 S HA 0.010 4.480 4.470 0.000 0.000 0.224 56 S C 1.635 176.233 174.600 -0.004 0.000 1.035 56 S CA 0.950 59.148 58.200 -0.003 0.000 0.953 56 S CB -0.581 62.620 63.200 0.002 0.000 0.810 56 S HN 0.254 nan 8.310 nan 0.000 0.497 57 V N 2.414 122.326 119.914 -0.004 0.000 2.626 57 V HA -0.103 4.017 4.120 0.000 0.000 0.252 57 V C 2.655 178.746 176.094 -0.006 0.000 1.067 57 V CA 1.745 64.043 62.300 -0.004 0.000 1.081 57 V CB -1.005 30.814 31.823 -0.008 0.000 0.686 57 V HN 0.514 nan 8.190 nan 0.000 0.468 58 S N 0.725 116.420 115.700 -0.008 0.000 2.380 58 S HA -0.161 4.309 4.470 0.000 0.000 0.213 58 S C 2.317 176.913 174.600 -0.007 0.000 1.037 58 S CA 1.401 59.597 58.200 -0.008 0.000 1.034 58 S CB -0.813 62.382 63.200 -0.008 0.000 1.022 58 S HN 0.620 nan 8.310 nan 0.000 0.418 59 A N 1.799 124.614 122.820 -0.007 0.000 1.894 59 A HA -0.167 4.153 4.320 0.000 0.000 0.220 59 A C 2.384 179.962 177.584 -0.011 0.000 1.237 59 A CA 2.410 54.441 52.037 -0.009 0.000 0.660 59 A CB -1.897 17.098 19.000 -0.009 0.000 0.835 59 A HN 0.600 nan 8.150 nan 0.000 0.461 60 G N -0.128 108.665 108.800 -0.011 0.000 2.624 60 G HA2 -0.352 3.608 3.960 0.000 0.000 0.221 60 G HA3 -0.352 3.608 3.960 0.000 0.000 0.221 60 G C 1.513 176.405 174.900 -0.014 0.000 1.169 60 G CA 1.490 46.581 45.100 -0.014 0.000 0.771 60 G HN 0.574 nan 8.290 nan 0.000 0.598 61 I N 0.182 120.747 120.570 -0.008 0.000 2.208 61 I HA -0.148 4.022 4.170 0.000 0.000 0.245 61 I C 2.756 178.869 176.117 -0.008 0.000 1.097 61 I CA 1.351 62.647 61.300 -0.006 0.000 1.363 61 I CB -0.319 37.681 38.000 -0.001 0.000 1.051 61 I HN 0.272 nan 8.210 nan 0.000 0.413 62 E N 0.791 120.986 120.200 -0.008 0.000 2.106 62 E HA -0.189 4.161 4.350 0.000 0.000 0.192 62 E C 2.342 178.935 176.600 -0.012 0.000 0.984 62 E CA 1.214 57.609 56.400 -0.009 0.000 0.806 62 E CB -0.043 29.652 29.700 -0.008 0.000 0.750 62 E HN 0.508 nan 8.360 nan 0.000 0.458 63 A N 1.157 123.968 122.820 -0.016 0.000 1.929 63 A HA -0.028 4.292 4.320 0.000 0.000 0.216 63 A C 2.311 179.880 177.584 -0.026 0.000 1.176 63 A CA 1.428 53.453 52.037 -0.021 0.000 0.628 63 A CB -0.398 18.587 19.000 -0.025 0.000 0.816 63 A HN 0.296 nan 8.150 nan 0.000 0.444 64 A N 0.505 123.308 122.820 -0.027 0.000 1.858 64 A HA -0.197 4.123 4.320 0.000 0.000 0.216 64 A C 1.943 179.513 177.584 -0.022 0.000 1.190 64 A CA 1.676 53.694 52.037 -0.031 0.000 0.617 64 A CB -0.660 18.324 19.000 -0.027 0.000 0.827 64 A HN 0.528 nan 8.150 nan 0.000 0.443 65 N N -0.355 118.337 118.700 -0.014 0.000 2.223 65 N HA -0.114 4.626 4.740 0.000 0.000 0.185 65 N C 1.671 177.175 175.510 -0.010 0.000 1.016 65 N CA 0.913 53.958 53.050 -0.009 0.000 0.863 65 N CB -0.338 38.146 38.487 -0.006 0.000 0.983 65 N HN 0.464 nan 8.380 nan 0.000 0.429 66 R N 0.619 121.112 120.500 -0.012 0.000 2.316 66 R HA 0.073 4.413 4.340 0.000 0.000 0.202 66 R C 0.149 176.441 176.300 -0.013 0.000 1.029 66 R CA -0.022 56.072 56.100 -0.011 0.000 1.018 66 R CB 0.175 30.468 30.300 -0.012 0.000 0.888 66 R HN -0.023 nan 8.270 nan 0.000 0.471 67 V N 2.484 122.388 119.914 -0.017 0.000 2.843 67 V HA -0.062 4.058 4.120 0.000 0.000 0.305 67 V C 0.839 176.926 176.094 -0.011 0.000 1.065 67 V CA -0.137 62.152 62.300 -0.019 0.000 1.116 67 V CB 0.926 32.731 31.823 -0.030 0.000 0.968 67 V HN 0.312 nan 8.190 nan 0.000 0.487 68 N N 3.850 122.545 118.700 -0.009 0.000 3.063 68 N HA 0.084 4.824 4.740 0.000 0.000 0.327 68 N C 0.958 176.468 175.510 0.001 0.000 1.225 68 N CA 0.947 53.995 53.050 -0.003 0.000 1.184 68 N CB 0.289 38.775 38.487 -0.001 0.000 1.438 68 N HN 1.065 nan 8.380 nan 0.000 0.555 69 G N -1.014 107.786 108.800 0.000 0.000 2.507 69 G HA2 -0.146 3.814 3.960 0.000 0.000 0.205 69 G HA3 -0.146 3.814 3.960 0.000 0.000 0.205 69 G C 0.396 175.298 174.900 0.003 0.000 0.996 69 G CA -0.399 44.704 45.100 0.005 0.000 0.776 69 G HN 0.546 nan 8.290 nan 0.000 0.532 70 G N 0.333 109.130 108.800 -0.005 0.000 2.299 70 G HA2 0.427 4.388 3.960 0.000 0.000 0.256 70 G HA3 0.427 4.388 3.960 0.000 0.000 0.256 70 G C -0.242 174.657 174.900 -0.002 0.000 1.259 70 G CA 0.224 45.319 45.100 -0.008 0.000 0.943 70 G HN 0.091 nan 8.290 nan 0.000 0.479 71 E N 2.644 122.846 120.200 0.002 0.000 2.873 71 E HA 0.155 4.505 4.350 0.000 0.000 0.232 71 E C -0.103 176.502 176.600 0.009 0.000 1.123 71 E CA -0.569 55.835 56.400 0.007 0.000 0.809 71 E CB 1.332 31.039 29.700 0.012 0.000 1.366 71 E HN 0.238 nan 8.360 nan 0.000 0.400 72 V N 5.365 125.282 119.914 0.007 0.000 2.452 72 V HA -0.075 4.045 4.120 0.000 0.000 0.286 72 V C 1.878 177.981 176.094 0.015 0.000 0.995 72 V CA 0.687 62.993 62.300 0.010 0.000 1.116 72 V CB -0.002 31.826 31.823 0.008 0.000 0.954 72 V HN 0.604 nan 8.190 nan 0.000 0.473 73 L N 3.828 125.062 121.223 0.019 0.000 2.071 73 L HA 0.101 4.441 4.340 0.000 0.000 0.201 73 L C 1.192 178.074 176.870 0.020 0.000 1.076 73 L CA 1.075 55.927 54.840 0.019 0.000 0.755 73 L CB -0.057 42.016 42.059 0.022 0.000 0.915 73 L HN 0.820 nan 8.230 nan 0.000 0.445 74 S N -2.223 113.492 115.700 0.025 0.000 2.667 74 S HA 0.705 5.175 4.470 0.000 0.000 0.292 74 S C -0.549 174.077 174.600 0.044 0.000 1.126 74 S CA -0.615 57.603 58.200 0.030 0.000 0.881 74 S CB 2.599 65.811 63.200 0.020 0.000 1.132 74 S HN 0.016 nan 8.310 nan 0.000 0.492 75 T N 0.822 115.417 114.554 0.068 0.000 3.097 75 T HA 0.665 5.015 4.350 0.000 0.000 0.332 75 T C -1.847 172.957 174.700 0.174 0.000 1.269 75 T CA -0.323 61.829 62.100 0.087 0.000 1.076 75 T CB 1.320 70.220 68.868 0.053 0.000 1.209 75 T HN 0.872 nan 8.240 nan 0.000 0.474 76 H N 0.890 119.962 119.070 0.004 0.000 2.967 76 H HA 0.793 5.349 4.556 0.000 0.000 0.318 76 H C -1.664 173.666 175.328 0.003 0.000 1.375 76 H CA -0.606 55.443 56.048 0.002 0.000 1.132 76 H CB 1.119 30.881 29.762 0.000 0.000 1.848 76 H HN 0.554 nan 8.280 nan 0.000 0.524 77 I N 2.871 123.216 120.570 -0.374 0.000 2.702 77 I HA 0.201 4.371 4.170 0.000 0.000 0.287 77 I C -1.272 174.724 176.117 -0.202 0.000 1.342 77 I CA -0.529 60.660 61.300 -0.185 0.000 1.063 77 I CB 1.584 39.495 38.000 -0.148 0.000 1.331 77 I HN 0.262 nan 8.210 nan 0.000 0.427 78 I N 4.130 124.677 120.570 -0.039 0.000 2.392 78 I HA 0.479 4.649 4.170 0.000 0.000 0.295 78 I C 1.160 177.266 176.117 -0.017 0.000 0.985 78 I CA 0.140 61.436 61.300 -0.006 0.000 1.221 78 I CB 1.813 39.845 38.000 0.053 0.000 1.366 78 I HN 0.714 nan 8.210 nan 0.000 0.467 79 A N 5.990 128.797 122.820 -0.020 0.000 1.840 79 A HA 0.113 4.433 4.320 0.000 0.000 0.214 79 A C 1.171 178.753 177.584 -0.004 0.000 1.198 79 A CA 1.112 53.139 52.037 -0.016 0.000 0.608 79 A CB 0.047 19.036 19.000 -0.018 0.000 0.839 79 A HN 0.525 nan 8.150 nan 0.000 0.443 80 R N 0.427 120.928 120.500 0.000 0.000 2.724 80 R HA 0.288 4.628 4.340 0.000 0.000 0.284 80 R C -2.970 173.336 176.300 0.011 0.000 1.481 80 R CA -2.326 53.775 56.100 0.001 0.000 1.652 80 R CB 0.067 30.362 30.300 -0.008 0.000 1.175 80 R HN 0.389 nan 8.270 nan 0.000 0.613 81 P HA -0.018 nan 4.420 nan 0.000 0.271 81 P C 0.106 177.447 177.300 0.068 0.000 1.233 81 P CA -0.088 63.038 63.100 0.043 0.000 0.764 81 P CB 0.451 32.171 31.700 0.032 0.000 0.825 82 H N 3.293 122.346 119.070 -0.027 0.000 3.134 82 H HA -0.096 4.460 4.556 0.000 0.000 0.326 82 H C 1.147 176.441 175.328 -0.057 0.000 1.017 82 H CA 1.121 57.146 56.048 -0.038 0.000 1.359 82 H CB 0.589 30.320 29.762 -0.051 0.000 1.300 82 H HN 0.508 nan 8.280 nan 0.000 0.596 83 E N 3.416 123.836 120.200 0.367 0.000 2.031 83 E HA -0.235 4.115 4.350 0.000 0.000 0.193 83 E C 1.975 178.632 176.600 0.095 0.000 0.994 83 E CA 1.203 57.738 56.400 0.224 0.000 0.800 83 E CB -0.067 29.739 29.700 0.177 0.000 0.752 83 E HN 0.770 nan 8.360 nan 0.000 0.447 84 N N 0.683 119.385 118.700 0.003 0.000 2.091 84 N HA -0.241 4.499 4.740 0.000 0.000 0.193 84 N C 2.018 177.004 175.510 -0.873 0.000 1.021 84 N CA 0.671 53.199 53.050 -0.870 0.000 0.862 84 N CB -0.061 38.003 38.487 -0.705 0.000 1.018 84 N HN 0.030 nan 8.380 nan 0.000 0.429 85 L N 1.582 122.548 121.223 -0.428 0.000 2.081 85 L HA -0.178 4.162 4.340 0.000 0.000 0.212 85 L C 1.745 178.501 176.870 -0.191 0.000 1.080 85 L CA 1.757 56.431 54.840 -0.276 0.000 0.754 85 L CB -0.454 41.521 42.059 -0.140 0.000 0.893 85 L HN 0.266 nan 8.230 nan 0.000 0.433 86 E N -1.486 118.641 120.200 -0.121 0.000 2.268 86 E HA -0.210 4.140 4.350 0.000 0.000 0.195 86 E C 1.003 177.627 176.600 0.040 0.000 0.995 86 E CA 1.202 57.581 56.400 -0.036 0.000 0.836 86 E CB -0.198 29.503 29.700 0.003 0.000 0.763 86 E HN 0.827 nan 8.360 nan 0.000 0.491 87 Y N -2.477 117.809 120.300 -0.023 0.000 2.571 87 Y HA 0.369 4.919 4.550 0.000 0.000 0.275 87 Y C 0.995 176.881 175.900 -0.024 0.000 1.179 87 Y CA -0.340 57.747 58.100 -0.021 0.000 1.242 87 Y CB 0.080 38.535 38.460 -0.010 0.000 1.126 87 Y HN -0.204 nan 8.280 nan 0.000 0.524 88 V N -0.569 119.356 119.914 0.018 0.000 3.294 88 V HA 0.233 4.353 4.120 0.000 0.000 0.255 88 V C 0.265 176.346 176.094 -0.022 0.000 1.528 88 V CA -0.252 62.045 62.300 -0.005 0.000 1.086 88 V CB 0.581 32.347 31.823 -0.095 0.000 0.906 88 V HN 0.195 nan 8.190 nan 0.000 0.433 89 L N 1.829 123.029 121.223 -0.039 0.000 2.322 89 L HA 0.502 4.842 4.340 0.000 0.000 0.269 89 L C -2.122 174.732 176.870 -0.027 0.000 1.012 89 L CA -1.702 53.116 54.840 -0.036 0.000 0.815 89 L CB 2.170 44.200 42.059 -0.048 0.000 1.295 89 L HN -0.040 nan 8.230 nan 0.000 0.438 90 P HA 0.098 nan 4.420 nan 0.000 0.226 90 P C 0.718 178.000 177.300 -0.029 0.000 1.758 90 P CA 0.165 63.251 63.100 -0.023 0.000 0.896 90 P CB -0.394 31.292 31.700 -0.023 0.000 1.784 91 I N -2.136 118.406 120.570 -0.047 0.000 3.578 91 I HA 0.053 4.223 4.170 0.000 0.000 0.295 91 I C 1.535 177.574 176.117 -0.130 0.000 1.280 91 I CA -0.346 60.918 61.300 -0.060 0.000 1.347 91 I CB -0.555 37.414 38.000 -0.053 0.000 1.051 91 I HN -0.048 nan 8.210 nan 0.000 0.460 92 R N 1.366 121.763 120.500 -0.171 0.000 2.523 92 R HA 0.348 4.688 4.340 0.000 0.000 0.216 92 R C -0.768 175.348 176.300 -0.307 0.000 1.279 92 R CA -0.597 55.275 56.100 -0.380 0.000 1.015 92 R CB -0.235 29.890 30.300 -0.291 0.000 1.756 92 R HN 0.054 nan 8.270 nan 0.000 0.528 93 Y N -0.457 119.867 120.300 0.040 0.000 2.354 93 Y HA 0.316 4.866 4.550 0.000 0.000 0.322 93 Y C 0.734 176.658 175.900 0.039 0.000 1.253 93 Y CA -0.755 57.368 58.100 0.038 0.000 1.272 93 Y CB 1.872 40.352 38.460 0.033 0.000 1.255 93 Y HN 0.531 nan 8.280 nan 0.000 0.500 94 T N -0.923 113.758 114.554 0.211 0.000 2.586 94 T HA 0.230 4.580 4.350 0.000 0.000 0.224 94 T C 0.131 174.899 174.700 0.113 0.000 0.878 94 T CA -0.311 61.867 62.100 0.130 0.000 1.153 94 T CB 0.479 69.410 68.868 0.105 0.000 1.777 94 T HN 0.687 nan 8.240 nan 0.000 0.522 95 E N 0.346 120.599 120.200 0.087 0.000 5.142 95 E HA -0.308 4.042 4.350 0.000 0.000 0.169 95 E C 1.413 178.051 176.600 0.064 0.000 1.322 95 E CA 2.268 58.709 56.400 0.069 0.000 2.174 95 E CB -1.247 28.488 29.700 0.058 0.000 1.883 95 E HN 0.737 nan 8.360 nan 0.000 0.358 96 E N -0.158 120.082 120.200 0.067 0.000 2.021 96 E HA -0.187 4.163 4.350 0.000 0.000 0.200 96 E C 1.828 178.464 176.600 0.060 0.000 1.015 96 E CA 2.137 58.571 56.400 0.057 0.000 0.824 96 E CB -0.243 29.492 29.700 0.058 0.000 0.762 96 E HN 0.427 nan 8.360 nan 0.000 0.454 97 V N -0.435 119.521 119.914 0.069 0.000 3.602 97 V HA 0.058 4.178 4.120 0.000 0.000 0.289 97 V C 1.427 177.597 176.094 0.127 0.000 1.265 97 V CA 0.489 62.843 62.300 0.090 0.000 1.202 97 V CB -0.058 31.813 31.823 0.079 0.000 1.012 97 V HN 0.008 nan 8.190 nan 0.000 0.431 98 E N 1.502 121.760 120.200 0.096 0.000 2.077 98 E HA -0.185 4.165 4.350 0.000 0.000 0.193 98 E C 2.232 178.885 176.600 0.089 0.000 0.989 98 E CA 1.717 58.167 56.400 0.084 0.000 0.800 98 E CB -0.321 29.418 29.700 0.064 0.000 0.746 98 E HN 0.779 nan 8.360 nan 0.000 0.452 99 Q N -1.272 118.589 119.800 0.102 0.000 2.170 99 Q HA -0.152 4.188 4.340 0.000 0.000 0.203 99 Q C 1.862 177.944 176.000 0.136 0.000 0.976 99 Q CA 1.157 57.020 55.803 0.100 0.000 0.858 99 Q CB -0.196 28.604 28.738 0.103 0.000 0.907 99 Q HN 0.276 nan 8.270 nan 0.000 0.433 100 F N 1.118 121.075 119.950 0.011 0.000 2.163 100 F HA -0.082 4.445 4.527 0.000 0.000 0.297 100 F C 2.429 178.233 175.800 0.008 0.000 1.094 100 F CA 1.043 59.048 58.000 0.008 0.000 1.290 100 F CB -0.041 38.964 39.000 0.008 0.000 1.017 100 F HN -0.101 nan 8.300 nan 0.000 0.483 101 R N 0.242 120.790 120.500 0.080 0.000 2.082 101 R HA -0.116 4.224 4.340 0.000 0.000 0.234 101 R C 0.713 176.976 176.300 -0.062 0.000 1.136 101 R CA 1.707 57.809 56.100 0.004 0.000 0.935 101 R CB -1.063 29.266 30.300 0.048 0.000 0.842 101 R HN 0.224 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.534 114.554 -0.033 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658