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 3jqj_1_C DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.009 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 10 R N 0.551 121.046 120.500 -0.009 0.000 2.528 10 R HA 0.673 5.013 4.340 -0.000 0.000 0.271 10 R C -2.528 173.764 176.300 -0.014 0.000 1.056 10 R CA -1.112 54.981 56.100 -0.011 0.000 1.117 10 R CB -0.167 30.126 30.300 -0.011 0.000 1.085 10 R HN -0.093 nan 8.270 nan 0.000 0.530 11 P HA 0.092 nan 4.420 nan 0.000 0.268 11 P C -1.219 176.066 177.300 -0.026 0.000 1.205 11 P CA -0.145 62.942 63.100 -0.022 0.000 0.771 11 P CB 0.543 32.229 31.700 -0.024 0.000 0.858 12 R N 1.007 121.488 120.500 -0.031 0.000 2.634 12 R HA 0.516 4.856 4.340 -0.000 0.000 0.263 12 R C -1.189 175.078 176.300 -0.055 0.000 1.060 12 R CA -0.850 55.228 56.100 -0.036 0.000 0.898 12 R CB 0.885 31.173 30.300 -0.020 0.000 1.253 12 R HN 0.213 nan 8.270 nan 0.000 0.461 13 M N 3.123 122.674 119.600 -0.081 0.000 2.201 13 M HA 0.169 4.649 4.480 -0.000 0.000 0.345 13 M C -0.361 175.913 176.300 -0.044 0.000 1.352 13 M CA -0.746 54.456 55.300 -0.163 0.000 1.218 13 M CB 1.515 33.960 32.600 -0.258 0.000 1.512 13 M HN 0.435 nan 8.290 nan 0.000 0.447 14 V N 3.200 123.133 119.914 0.032 0.000 2.678 14 V HA -0.164 3.956 4.120 -0.000 0.000 0.304 14 V C 0.550 176.752 176.094 0.180 0.000 1.086 14 V CA 0.564 62.928 62.300 0.108 0.000 1.246 14 V CB -0.220 31.678 31.823 0.125 0.000 0.861 14 V HN 0.673 nan 8.190 nan 0.000 0.491 15 D N 4.593 125.049 120.400 0.093 0.000 2.358 15 D HA 0.189 4.829 4.640 -0.000 0.000 0.258 15 D C 0.512 176.838 176.300 0.043 0.000 1.223 15 D CA -0.054 53.992 54.000 0.076 0.000 0.886 15 D CB 1.252 42.074 40.800 0.037 0.000 1.120 15 D HN 0.433 nan 8.370 nan 0.000 0.482 16 V N 1.159 121.087 119.914 0.023 0.000 3.070 16 V HA 0.164 4.283 4.120 -0.000 0.000 0.345 16 V C 1.566 177.636 176.094 -0.041 0.000 1.403 16 V CA -0.240 62.032 62.300 -0.047 0.000 1.155 16 V CB -0.052 31.674 31.823 -0.163 0.000 1.140 16 V HN 0.386 nan 8.190 nan 0.000 0.505 17 T N 1.420 115.968 114.554 -0.011 0.000 2.665 17 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 17 T C 1.508 176.197 174.700 -0.018 0.000 1.035 17 T CA 2.699 64.793 62.100 -0.009 0.000 1.151 17 T CB -0.164 68.705 68.868 0.003 0.000 0.862 17 T HN 0.698 nan 8.240 nan 0.000 0.438 18 E N 0.290 120.479 120.200 -0.018 0.000 2.502 18 E HA 0.077 4.427 4.350 -0.000 0.000 0.194 18 E C 0.328 176.910 176.600 -0.029 0.000 1.062 18 E CA 0.290 56.678 56.400 -0.021 0.000 0.867 18 E CB 0.205 29.896 29.700 -0.016 0.000 0.888 18 E HN 0.423 nan 8.360 nan 0.000 0.510 19 K N 2.110 122.487 120.400 -0.038 0.000 2.174 19 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 19 K C -2.283 174.286 176.600 -0.052 0.000 1.015 19 K CA -1.818 54.441 56.287 -0.047 0.000 0.933 19 K CB 0.684 33.149 32.500 -0.058 0.000 1.025 19 K HN -0.057 nan 8.250 nan 0.000 0.463 20 P HA 0.064 nan 4.420 nan 0.000 0.274 20 P C -0.994 176.260 177.300 -0.077 0.000 1.237 20 P CA -0.282 62.779 63.100 -0.065 0.000 0.793 20 P CB 0.683 32.341 31.700 -0.070 0.000 0.977 21 E N 0.662 120.812 120.200 -0.082 0.000 2.217 21 E HA 0.269 4.619 4.350 -0.000 0.000 0.279 21 E C 0.137 176.647 176.600 -0.150 0.000 1.068 21 E CA 0.005 56.353 56.400 -0.086 0.000 0.882 21 E CB 0.431 30.094 29.700 -0.062 0.000 1.039 21 E HN 0.478 nan 8.360 nan 0.000 0.418 22 T N -0.239 114.230 114.554 -0.142 0.000 2.906 22 T HA 0.431 4.781 4.350 -0.000 0.000 0.295 22 T C -0.153 174.487 174.700 -0.099 0.000 1.075 22 T CA -0.893 61.062 62.100 -0.240 0.000 1.005 22 T CB 0.516 69.285 68.868 -0.165 0.000 1.136 22 T HN 0.225 nan 8.240 nan 0.000 0.498 23 F N 2.044 121.997 119.950 0.005 0.000 2.571 23 F HA 0.353 4.880 4.527 0.000 0.000 0.384 23 F C 1.452 177.260 175.800 0.015 0.000 1.058 23 F CA -0.684 57.323 58.000 0.011 0.000 1.200 23 F CB 0.514 39.524 39.000 0.016 0.000 1.077 23 F HN 0.146 nan 8.300 nan 0.000 0.558 24 R N 1.790 122.410 120.500 0.201 0.000 2.740 24 R HA 0.609 4.949 4.340 -0.000 0.000 0.282 24 R C -0.531 175.834 176.300 0.108 0.000 0.969 24 R CA -0.808 55.362 56.100 0.117 0.000 0.918 24 R CB 2.022 32.363 30.300 0.067 0.000 1.175 24 R HN 0.594 nan 8.270 nan 0.000 0.464 25 T N -0.523 114.093 114.554 0.103 0.000 2.894 25 T HA 0.770 5.120 4.350 -0.000 0.000 0.309 25 T C -1.845 172.928 174.700 0.122 0.000 1.208 25 T CA -0.442 61.727 62.100 0.114 0.000 1.016 25 T CB 1.612 70.569 68.868 0.147 0.000 1.192 25 T HN 0.686 nan 8.240 nan 0.000 0.491 26 A N 2.194 125.088 122.820 0.124 0.000 2.540 26 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 26 A C -0.752 176.913 177.584 0.134 0.000 1.056 26 A CA -0.647 51.468 52.037 0.129 0.000 0.700 26 A CB 1.858 20.898 19.000 0.067 0.000 1.280 26 A HN 0.756 nan 8.150 nan 0.000 0.398 27 T N 1.014 115.672 114.554 0.174 0.000 2.881 27 T HA 0.801 5.151 4.350 -0.000 0.000 0.290 27 T C -0.156 174.622 174.700 0.129 0.000 1.000 27 T CA 0.268 62.447 62.100 0.132 0.000 0.978 27 T CB 1.639 70.587 68.868 0.134 0.000 0.997 27 T HN 1.727 nan 8.240 nan 0.000 0.443 28 A N 2.590 125.456 122.820 0.077 0.000 2.530 28 A HA 0.972 5.292 4.320 -0.000 0.000 0.288 28 A C -1.042 176.553 177.584 0.019 0.000 1.172 28 A CA -0.894 51.184 52.037 0.068 0.000 0.733 28 A CB 1.703 20.733 19.000 0.050 0.000 1.320 28 A HN 0.888 nan 8.150 nan 0.000 0.419 29 E N -0.660 119.542 120.200 0.003 0.000 2.433 29 E HA 0.779 5.129 4.350 -0.000 0.000 0.278 29 E C -0.936 175.586 176.600 -0.130 0.000 0.976 29 E CA -0.728 55.606 56.400 -0.109 0.000 0.793 29 E CB 1.997 31.615 29.700 -0.136 0.000 1.311 29 E HN 1.596 nan 8.360 nan 0.000 0.460 30 A N 0.991 123.615 122.820 -0.327 0.000 2.609 30 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 30 A C -1.914 175.372 177.584 -0.497 0.000 1.096 30 A CA -0.794 51.123 52.037 -0.200 0.000 0.684 30 A CB 1.100 20.057 19.000 -0.071 0.000 1.282 30 A HN 0.448 nan 8.150 nan 0.000 0.412 31 F N -0.303 119.663 119.950 0.026 0.000 2.576 31 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 31 F C -0.214 175.604 175.800 0.030 0.000 1.078 31 F CA -0.788 57.228 58.000 0.027 0.000 0.921 31 F CB 2.572 41.586 39.000 0.024 0.000 1.232 31 F HN 0.311 nan 8.300 nan 0.000 0.459 32 V N 2.146 122.186 119.914 0.209 0.000 2.444 32 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 32 V C -0.545 175.635 176.094 0.144 0.000 1.022 32 V CA -0.904 61.485 62.300 0.150 0.000 0.850 32 V CB 1.462 33.355 31.823 0.116 0.000 0.992 32 V HN 0.550 nan 8.190 nan 0.000 0.426 33 E N 5.097 125.370 120.200 0.121 0.000 2.257 33 E HA 0.379 4.729 4.350 -0.000 0.000 0.278 33 E C -0.655 175.993 176.600 0.080 0.000 1.049 33 E CA -0.086 56.368 56.400 0.089 0.000 0.876 33 E CB 1.524 31.264 29.700 0.066 0.000 1.035 33 E HN 0.491 nan 8.360 nan 0.000 0.419 34 L N 2.590 123.852 121.223 0.065 0.000 2.309 34 L HA 0.280 4.620 4.340 -0.000 0.000 0.282 34 L C 1.108 178.000 176.870 0.037 0.000 1.036 34 L CA -0.696 54.174 54.840 0.050 0.000 0.806 34 L CB 1.275 43.360 42.059 0.043 0.000 1.220 34 L HN 0.509 nan 8.230 nan 0.000 0.429 35 T N -2.186 112.386 114.554 0.031 0.000 2.770 35 T HA 0.115 4.465 4.350 -0.000 0.000 0.281 35 T C 0.843 175.552 174.700 0.015 0.000 0.981 35 T CA -0.521 61.593 62.100 0.022 0.000 0.955 35 T CB 1.493 70.372 68.868 0.019 0.000 1.060 35 T HN 0.581 nan 8.240 nan 0.000 0.531 36 E N 0.693 120.900 120.200 0.011 0.000 2.047 36 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 36 E C 2.175 178.778 176.600 0.004 0.000 0.987 36 E CA 1.608 58.013 56.400 0.008 0.000 0.799 36 E CB -0.303 29.401 29.700 0.006 0.000 0.752 36 E HN 0.792 nan 8.360 nan 0.000 0.449 37 E N 0.126 120.327 120.200 0.002 0.000 2.268 37 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 37 E C 1.773 178.368 176.600 -0.008 0.000 0.995 37 E CA 1.149 57.547 56.400 -0.004 0.000 0.836 37 E CB -0.269 29.427 29.700 -0.006 0.000 0.763 37 E HN 0.289 nan 8.360 nan 0.000 0.491 38 A N 1.313 124.130 122.820 -0.005 0.000 1.984 38 A HA 0.071 4.390 4.320 -0.000 0.000 0.214 38 A C 2.165 179.749 177.584 -0.001 0.000 1.173 38 A CA 0.581 52.612 52.037 -0.009 0.000 0.673 38 A CB -0.365 18.632 19.000 -0.006 0.000 0.830 38 A HN 0.227 nan 8.150 nan 0.000 0.453 39 L N 0.861 122.087 121.223 0.006 0.000 2.093 39 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 39 L C 2.630 179.503 176.870 0.005 0.000 1.085 39 L CA 2.694 57.540 54.840 0.009 0.000 0.755 39 L CB -0.580 41.487 42.059 0.013 0.000 0.904 39 L HN 0.463 nan 8.230 nan 0.000 0.435 40 S N -0.464 115.237 115.700 0.002 0.000 2.357 40 S HA -0.059 4.411 4.470 -0.000 0.000 0.221 40 S C 2.184 176.783 174.600 -0.003 0.000 1.031 40 S CA 0.714 58.914 58.200 0.000 0.000 0.982 40 S CB -1.127 62.072 63.200 -0.001 0.000 0.853 40 S HN 0.476 nan 8.310 nan 0.000 0.458 41 A N 2.045 124.861 122.820 -0.006 0.000 1.917 41 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 41 A C 2.268 179.847 177.584 -0.008 0.000 1.182 41 A CA 1.795 53.826 52.037 -0.010 0.000 0.633 41 A CB -1.007 17.983 19.000 -0.017 0.000 0.819 41 A HN 0.554 nan 8.150 nan 0.000 0.448 42 L N 0.122 121.341 121.223 -0.006 0.000 2.017 42 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 42 L C 2.121 178.991 176.870 -0.000 0.000 1.073 42 L CA 2.512 57.350 54.840 -0.003 0.000 0.745 42 L CB -0.807 41.254 42.059 0.003 0.000 0.894 42 L HN 0.526 nan 8.230 nan 0.000 0.432 43 E N -0.132 120.069 120.200 0.001 0.000 2.267 43 E HA -0.247 4.103 4.350 -0.000 0.000 0.197 43 E C 1.456 178.056 176.600 0.000 0.000 0.998 43 E CA 1.351 57.752 56.400 0.002 0.000 0.830 43 E CB -0.105 29.597 29.700 0.003 0.000 0.751 43 E HN 0.649 nan 8.360 nan 0.000 0.491 44 K N -1.054 119.345 120.400 -0.002 0.000 2.410 44 K HA 0.230 4.550 4.320 -0.000 0.000 0.200 44 K C 0.963 177.561 176.600 -0.004 0.000 1.023 44 K CA 0.548 56.833 56.287 -0.003 0.000 1.149 44 K CB 0.857 33.355 32.500 -0.003 0.000 0.859 44 K HN 0.095 nan 8.250 nan 0.000 0.514 45 G N -0.293 108.505 108.800 -0.004 0.000 2.201 45 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.212 45 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.212 45 G C 0.492 175.388 174.900 -0.007 0.000 0.994 45 G CA -0.430 44.667 45.100 -0.005 0.000 0.644 45 G HN 0.999 nan 8.290 nan 0.000 0.508 46 G N -1.992 106.802 108.800 -0.009 0.000 2.342 46 G HA2 0.312 4.272 3.960 -0.000 0.000 0.220 46 G HA3 0.312 4.272 3.960 -0.000 0.000 0.220 46 G C 0.673 175.562 174.900 -0.018 0.000 1.243 46 G CA 1.275 46.366 45.100 -0.014 0.000 1.083 46 G HN 1.756 nan 8.290 nan 0.000 0.500 47 V N -2.602 117.298 119.914 -0.023 0.000 3.427 47 V HA 0.666 4.786 4.120 -0.000 0.000 0.305 47 V C 1.525 177.607 176.094 -0.020 0.000 1.412 47 V CA 1.427 63.712 62.300 -0.024 0.000 1.086 47 V CB -0.067 31.735 31.823 -0.036 0.000 0.964 47 V HN 2.991 nan 8.190 nan 0.000 0.439 48 G N 1.056 109.847 108.800 -0.016 0.000 2.205 48 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.180 48 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.180 48 G C 0.603 175.496 174.900 -0.012 0.000 1.004 48 G CA 0.198 45.291 45.100 -0.013 0.000 0.670 48 G HN 0.488 nan 8.290 nan 0.000 0.496 49 K N 0.488 120.879 120.400 -0.014 0.000 2.374 49 K HA 0.497 4.817 4.320 -0.000 0.000 0.196 49 K C 1.189 177.783 176.600 -0.009 0.000 1.023 49 K CA 0.615 56.895 56.287 -0.012 0.000 1.103 49 K CB 0.863 33.354 32.500 -0.015 0.000 0.848 49 K HN 1.313 nan 8.250 nan 0.000 0.528 50 G N 1.512 110.307 108.800 -0.009 0.000 2.384 50 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.668 50 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.668 50 G C -1.743 173.153 174.900 -0.006 0.000 1.280 50 G CA -0.938 44.158 45.100 -0.006 0.000 0.992 50 G HN 0.132 nan 8.290 nan 0.000 0.512 51 D N 0.960 121.358 120.400 -0.004 0.000 2.349 51 D HA 0.294 4.934 4.640 -0.000 0.000 0.266 51 D C -0.645 175.653 176.300 -0.003 0.000 1.293 51 D CA -1.228 52.770 54.000 -0.004 0.000 0.926 51 D CB 1.208 42.007 40.800 -0.002 0.000 1.090 51 D HN 0.001 nan 8.370 nan 0.000 0.502 52 P HA -0.166 nan 4.420 nan 0.000 0.216 52 P C 1.638 178.940 177.300 0.003 0.000 1.157 52 P CA 1.100 64.200 63.100 -0.001 0.000 0.880 52 P CB 0.216 31.914 31.700 -0.003 0.000 0.791 53 L N -1.727 119.497 121.223 0.002 0.000 2.109 53 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 53 L C 2.369 179.239 176.870 -0.001 0.000 1.086 53 L CA 1.133 55.973 54.840 0.001 0.000 0.760 53 L CB -1.176 40.883 42.059 0.001 0.000 0.910 53 L HN -0.122 nan 8.230 nan 0.000 0.437 54 V N -0.309 119.604 119.914 -0.001 0.000 2.307 54 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 54 V C 2.484 178.578 176.094 -0.000 0.000 1.045 54 V CA 1.446 63.746 62.300 -0.001 0.000 1.024 54 V CB -0.167 31.655 31.823 -0.001 0.000 0.651 54 V HN 0.186 nan 8.190 nan 0.000 0.449 55 V N 0.293 120.208 119.914 0.001 0.000 2.358 55 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 55 V C 2.683 178.780 176.094 0.005 0.000 1.047 55 V CA 1.894 64.196 62.300 0.003 0.000 1.035 55 V CB -1.097 30.728 31.823 0.004 0.000 0.658 55 V HN 0.550 nan 8.190 nan 0.000 0.452 56 A N -0.741 122.082 122.820 0.006 0.000 1.933 56 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 56 A C 2.263 179.848 177.584 0.001 0.000 1.175 56 A CA 1.835 53.877 52.037 0.008 0.000 0.628 56 A CB -0.514 18.492 19.000 0.010 0.000 0.814 56 A HN 0.505 nan 8.150 nan 0.000 0.444 57 Q N -0.602 119.197 119.800 -0.003 0.000 2.084 57 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 57 Q C 2.000 177.998 176.000 -0.004 0.000 0.978 57 Q CA 1.754 57.553 55.803 -0.007 0.000 0.844 57 Q CB -0.294 28.439 28.738 -0.008 0.000 0.898 57 Q HN 0.527 nan 8.270 nan 0.000 0.426 58 L N 0.741 121.963 121.223 -0.002 0.000 2.109 58 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 58 L C 2.292 179.162 176.870 0.001 0.000 1.086 58 L CA 1.821 56.661 54.840 -0.000 0.000 0.760 58 L CB -0.753 41.306 42.059 0.000 0.000 0.910 58 L HN 0.197 nan 8.230 nan 0.000 0.437 59 A N -0.659 122.163 122.820 0.003 0.000 1.978 59 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 59 A C 2.315 179.901 177.584 0.003 0.000 1.170 59 A CA 1.532 53.572 52.037 0.005 0.000 0.636 59 A CB -1.432 17.573 19.000 0.009 0.000 0.810 59 A HN 0.503 nan 8.150 nan 0.000 0.448 60 G N 0.019 108.819 108.800 0.000 0.000 2.402 60 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 60 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 60 G C 1.517 176.416 174.900 -0.001 0.000 1.162 60 G CA 1.060 46.158 45.100 -0.002 0.000 0.777 60 G HN 0.483 nan 8.290 nan 0.000 0.539 61 I N 0.404 120.974 120.570 -0.001 0.000 2.179 61 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 61 I C 2.702 178.821 176.117 0.003 0.000 1.088 61 I CA 0.722 62.022 61.300 0.001 0.000 1.357 61 I CB -0.239 37.761 38.000 -0.000 0.000 1.051 61 I HN 0.126 nan 8.210 nan 0.000 0.409 62 L N 0.556 121.780 121.223 0.003 0.000 2.046 62 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 62 L C 2.863 179.736 176.870 0.004 0.000 1.077 62 L CA 1.344 56.187 54.840 0.004 0.000 0.747 62 L CB -0.776 41.285 42.059 0.004 0.000 0.896 62 L HN 0.235 nan 8.230 nan 0.000 0.432 63 A N 0.107 122.929 122.820 0.004 0.000 1.933 63 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 63 A C 2.564 180.151 177.584 0.005 0.000 1.175 63 A CA 1.688 53.727 52.037 0.004 0.000 0.628 63 A CB -0.714 18.288 19.000 0.003 0.000 0.814 63 A HN 0.398 nan 8.150 nan 0.000 0.444 64 A N -0.088 122.735 122.820 0.005 0.000 1.908 64 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 64 A C 2.101 179.691 177.584 0.009 0.000 1.181 64 A CA 1.861 53.902 52.037 0.008 0.000 0.627 64 A CB -0.427 18.578 19.000 0.008 0.000 0.818 64 A HN 0.547 nan 8.150 nan 0.000 0.445 65 K N -0.486 119.919 120.400 0.008 0.000 2.217 65 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 65 K C 1.305 177.910 176.600 0.009 0.000 1.051 65 K CA 1.196 57.489 56.287 0.009 0.000 0.952 65 K CB -0.062 32.443 32.500 0.008 0.000 0.736 65 K HN 0.411 nan 8.250 nan 0.000 0.453 66 K N 0.215 120.619 120.400 0.007 0.000 2.417 66 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 66 K C 1.412 178.015 176.600 0.004 0.000 1.023 66 K CA 0.196 56.486 56.287 0.005 0.000 1.122 66 K CB 0.445 32.947 32.500 0.004 0.000 0.850 66 K HN 0.004 nan 8.250 nan 0.000 0.521 67 T N 1.440 115.997 114.554 0.006 0.000 2.665 67 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 67 T C 2.020 176.722 174.700 0.003 0.000 1.035 67 T CA 1.725 63.828 62.100 0.005 0.000 1.151 67 T CB -0.172 68.701 68.868 0.009 0.000 0.862 67 T HN 0.364 nan 8.240 nan 0.000 0.438 68 A N 1.092 123.916 122.820 0.006 0.000 2.070 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 68 A C 2.019 179.599 177.584 -0.007 0.000 1.159 68 A CA 1.866 53.904 52.037 0.002 0.000 0.656 68 A CB -0.572 18.434 19.000 0.010 0.000 0.800 68 A HN 0.513 nan 8.150 nan 0.000 0.453 69 D N -1.064 119.333 120.400 -0.004 0.000 2.323 69 D HA 0.063 4.702 4.640 -0.000 0.000 0.209 69 D C 1.595 177.890 176.300 -0.008 0.000 0.973 69 D CA 0.584 54.581 54.000 -0.006 0.000 0.874 69 D CB 0.005 40.803 40.800 -0.003 0.000 0.930 69 D HN 0.442 nan 8.370 nan 0.000 0.521 70 L N -0.310 120.908 121.223 -0.008 0.000 2.425 70 L HA 0.212 4.552 4.340 -0.000 0.000 0.215 70 L C 0.220 177.083 176.870 -0.013 0.000 1.065 70 L CA 0.032 54.866 54.840 -0.009 0.000 0.842 70 L CB 0.459 42.514 42.059 -0.006 0.000 1.033 70 L HN -0.016 nan 8.230 nan 0.000 0.474 71 I N 1.008 121.570 120.570 -0.014 0.000 2.306 71 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 71 I C -1.461 174.639 176.117 -0.029 0.000 1.036 71 I CA -2.353 58.936 61.300 -0.019 0.000 1.221 71 I CB 0.500 38.491 38.000 -0.015 0.000 1.385 71 I HN -0.206 nan 8.210 nan 0.000 0.472 72 P HA -0.185 nan 4.420 nan 0.000 0.219 72 P C 1.410 178.673 177.300 -0.062 0.000 1.161 72 P CA 1.683 64.759 63.100 -0.040 0.000 0.909 72 P CB 0.280 31.959 31.700 -0.034 0.000 0.793 73 L N -2.520 118.661 121.223 -0.069 0.000 2.629 73 L HA 0.134 4.474 4.340 -0.000 0.000 0.230 73 L C 0.971 177.745 176.870 -0.160 0.000 1.151 73 L CA -0.553 54.220 54.840 -0.112 0.000 0.924 73 L CB -0.464 41.544 42.059 -0.086 0.000 1.137 73 L HN 0.046 nan 8.230 nan 0.000 0.457 74 C N 0.690 119.930 119.300 -0.100 0.000 2.644 74 C HA 0.170 4.630 4.460 -0.000 0.000 0.417 74 C C 0.784 175.715 174.990 -0.097 0.000 1.304 74 C CA -0.359 58.625 59.018 -0.056 0.000 2.035 74 C CB -0.403 27.332 27.740 -0.009 0.000 2.673 74 C HN 0.364 nan 8.230 nan 0.000 0.602 75 H N 5.377 124.442 119.070 -0.009 0.000 2.683 75 H HA 0.319 4.875 4.556 -0.000 0.000 0.339 75 H C -1.849 173.477 175.328 -0.003 0.000 1.081 75 H CA -0.633 55.411 56.048 -0.006 0.000 1.432 75 H CB 0.371 30.129 29.762 -0.007 0.000 1.462 75 H HN 0.578 nan 8.280 nan 0.000 0.557 76 P HA 0.125 nan 4.420 nan 0.000 0.276 76 P C -0.871 176.471 177.300 0.069 0.000 1.243 76 P CA 0.027 63.163 63.100 0.061 0.000 0.768 76 P CB 0.933 32.655 31.700 0.036 0.000 0.856 77 L N 4.995 126.249 121.223 0.052 0.000 2.350 77 L HA 0.578 4.918 4.340 -0.000 0.000 0.260 77 L C -2.180 174.709 176.870 0.031 0.000 1.015 77 L CA -2.278 52.586 54.840 0.041 0.000 0.821 77 L CB 2.483 44.565 42.059 0.039 0.000 1.370 77 L HN 0.258 nan 8.230 nan 0.000 0.416 78 P HA 0.366 nan 4.420 nan 0.000 0.292 78 P C -1.302 176.015 177.300 0.028 0.000 1.287 78 P CA -0.325 62.791 63.100 0.026 0.000 0.800 78 P CB 1.206 32.921 31.700 0.026 0.000 0.945 79 L N 2.799 124.037 121.223 0.024 0.000 2.307 79 L HA 0.332 4.672 4.340 -0.000 0.000 0.282 79 L C 1.615 178.498 176.870 0.021 0.000 1.051 79 L CA -0.359 54.496 54.840 0.024 0.000 0.804 79 L CB 1.523 43.594 42.059 0.020 0.000 1.197 79 L HN 0.467 nan 8.230 nan 0.000 0.431 80 T N -2.314 112.253 114.554 0.022 0.000 3.023 80 T HA 0.355 4.705 4.350 -0.000 0.000 0.253 80 T C 0.534 175.234 174.700 0.001 0.000 1.038 80 T CA 0.079 62.187 62.100 0.013 0.000 0.962 80 T CB 0.527 69.405 68.868 0.017 0.000 1.018 80 T HN 0.731 nan 8.240 nan 0.000 0.521 81 G N 0.118 108.921 108.800 0.005 0.000 2.691 81 G HA2 0.522 4.482 3.960 -0.000 0.000 0.298 81 G HA3 0.522 4.482 3.960 -0.000 0.000 0.298 81 G C -2.064 172.840 174.900 0.005 0.000 1.471 81 G CA -0.576 44.524 45.100 -0.000 0.000 0.912 81 G HN 0.285 nan 8.290 nan 0.000 0.553 82 V N 1.668 121.583 119.914 0.002 0.000 2.655 82 V HA 0.592 4.712 4.120 -0.000 0.000 0.301 82 V C -1.169 174.925 176.094 -0.001 0.000 1.082 82 V CA -0.927 61.376 62.300 0.004 0.000 0.899 82 V CB 1.888 33.714 31.823 0.004 0.000 1.014 82 V HN 0.747 nan 8.190 nan 0.000 0.429 83 E N 3.035 123.234 120.200 -0.001 0.000 2.248 83 E HA 0.763 5.113 4.350 -0.000 0.000 0.267 83 E C -1.434 175.162 176.600 -0.007 0.000 0.877 83 E CA -0.537 55.859 56.400 -0.006 0.000 0.759 83 E CB 3.012 32.708 29.700 -0.008 0.000 1.182 83 E HN 0.401 nan 8.360 nan 0.000 0.418 84 V N 2.951 122.858 119.914 -0.011 0.000 2.686 84 V HA 0.482 4.602 4.120 -0.000 0.000 0.306 84 V C -0.463 175.619 176.094 -0.020 0.000 1.065 84 V CA -0.803 61.487 62.300 -0.016 0.000 0.894 84 V CB 2.216 34.030 31.823 -0.014 0.000 1.004 84 V HN 0.486 nan 8.190 nan 0.000 0.424 85 R N 2.945 123.427 120.500 -0.029 0.000 2.476 85 R HA 0.769 5.109 4.340 -0.000 0.000 0.305 85 R C -1.579 174.696 176.300 -0.042 0.000 0.965 85 R CA -0.639 55.442 56.100 -0.031 0.000 0.867 85 R CB 2.431 32.712 30.300 -0.031 0.000 1.176 85 R HN 0.492 nan 8.270 nan 0.000 0.447 86 V N 3.746 123.641 119.914 -0.031 0.000 2.407 86 V HA 0.302 4.422 4.120 -0.000 0.000 0.291 86 V C -0.231 175.852 176.094 -0.019 0.000 1.018 86 V CA -0.655 61.626 62.300 -0.032 0.000 0.842 86 V CB 1.433 33.244 31.823 -0.021 0.000 0.996 86 V HN 0.823 nan 8.190 nan 0.000 0.426 87 E N 4.774 124.962 120.200 -0.019 0.000 2.340 87 E HA 0.667 5.017 4.350 -0.000 0.000 0.273 87 E C -1.537 175.072 176.600 0.016 0.000 0.891 87 E CA -1.130 55.269 56.400 -0.001 0.000 0.757 87 E CB 2.958 32.658 29.700 0.001 0.000 1.231 87 E HN 0.412 nan 8.360 nan 0.000 0.439 88 L N 2.840 124.077 121.223 0.023 0.000 2.276 88 L HA 0.329 4.669 4.340 -0.000 0.000 0.286 88 L C -1.116 175.779 176.870 0.042 0.000 1.061 88 L CA -0.437 54.423 54.840 0.034 0.000 0.807 88 L CB 0.812 42.886 42.059 0.025 0.000 1.177 88 L HN 0.632 nan 8.230 nan 0.000 0.429 89 L N 6.711 127.969 121.223 0.059 0.000 2.417 89 L HA 0.324 4.664 4.340 -0.000 0.000 0.258 89 L C 1.201 178.098 176.870 0.045 0.000 1.088 89 L CA -0.510 54.365 54.840 0.059 0.000 0.975 89 L CB 0.265 42.376 42.059 0.087 0.000 1.341 89 L HN 0.744 nan 8.230 nan 0.000 0.431 90 K N 1.608 122.027 120.400 0.032 0.000 2.077 90 K HA -0.270 4.050 4.320 -0.000 0.000 0.213 90 K C 2.090 178.703 176.600 0.022 0.000 1.051 90 K CA 1.806 58.108 56.287 0.024 0.000 0.929 90 K CB -0.232 32.279 32.500 0.018 0.000 0.715 90 K HN 0.658 nan 8.250 nan 0.000 0.451 91 A N 1.752 124.584 122.820 0.020 0.000 1.940 91 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 91 A C 1.675 179.267 177.584 0.014 0.000 1.176 91 A CA 1.666 53.712 52.037 0.015 0.000 0.631 91 A CB -0.308 18.700 19.000 0.013 0.000 0.814 91 A HN 0.424 nan 8.150 nan 0.000 0.446 92 E N -0.850 119.362 120.200 0.020 0.000 2.474 92 E HA 0.100 4.450 4.350 -0.000 0.000 0.195 92 E C -0.461 176.154 176.600 0.024 0.000 1.039 92 E CA -0.232 56.177 56.400 0.016 0.000 0.881 92 E CB 0.108 29.817 29.700 0.015 0.000 0.970 92 E HN 0.436 nan 8.360 nan 0.000 0.486 93 K N 1.247 121.665 120.400 0.030 0.000 3.148 93 K HA -0.216 4.104 4.320 -0.000 0.000 0.267 93 K C -0.489 176.141 176.600 0.051 0.000 0.996 93 K CA 0.603 56.910 56.287 0.034 0.000 0.737 93 K CB -1.061 31.454 32.500 0.025 0.000 1.308 93 K HN 0.168 nan 8.250 nan 0.000 0.470 94 R N -0.361 120.181 120.500 0.071 0.000 2.725 94 R HA 0.480 4.820 4.340 -0.000 0.000 0.277 94 R C -0.758 175.618 176.300 0.128 0.000 0.987 94 R CA -0.940 55.229 56.100 0.115 0.000 0.901 94 R CB 2.297 32.688 30.300 0.153 0.000 1.207 94 R HN -0.065 nan 8.270 nan 0.000 0.463 95 V N 2.740 122.736 119.914 0.137 0.000 2.370 95 V HA 0.403 4.523 4.120 -0.000 0.000 0.283 95 V C -0.024 176.115 176.094 0.074 0.000 1.023 95 V CA -0.637 61.715 62.300 0.087 0.000 0.857 95 V CB 1.492 33.348 31.823 0.055 0.000 0.985 95 V HN 0.580 nan 8.190 nan 0.000 0.443 96 R N 5.136 125.641 120.500 0.008 0.000 2.346 96 R HA 0.733 5.072 4.340 -0.000 0.000 0.311 96 R C -1.300 174.860 176.300 -0.233 0.000 0.983 96 R CA -0.489 55.483 56.100 -0.213 0.000 0.880 96 R CB 1.072 31.323 30.300 -0.082 0.000 1.100 96 R HN 0.691 nan 8.270 nan 0.000 0.453 97 I N 3.018 123.370 120.570 -0.364 0.000 2.509 97 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 97 I C -0.576 175.406 176.117 -0.225 0.000 1.020 97 I CA -0.645 60.525 61.300 -0.217 0.000 1.088 97 I CB 2.275 40.181 38.000 -0.155 0.000 1.267 97 I HN 0.595 nan 8.210 nan 0.000 0.430 98 E N 4.288 124.411 120.200 -0.129 0.000 2.314 98 E HA 0.823 5.173 4.350 -0.000 0.000 0.272 98 E C -1.360 175.212 176.600 -0.047 0.000 0.884 98 E CA -0.996 55.352 56.400 -0.088 0.000 0.753 98 E CB 2.848 32.507 29.700 -0.069 0.000 1.213 98 E HN 0.662 nan 8.360 nan 0.000 0.432 99 A N 1.642 124.448 122.820 -0.024 0.000 2.520 99 A HA 0.708 5.028 4.320 -0.000 0.000 0.298 99 A C -0.981 176.611 177.584 0.013 0.000 1.051 99 A CA -0.592 51.440 52.037 -0.008 0.000 0.690 99 A CB 2.030 21.025 19.000 -0.008 0.000 1.281 99 A HN 0.404 nan 8.150 nan 0.000 0.402 100 T N 1.504 116.067 114.554 0.015 0.000 2.841 100 T HA 0.589 4.939 4.350 -0.000 0.000 0.285 100 T C -0.789 173.927 174.700 0.026 0.000 0.991 100 T CA -0.307 61.811 62.100 0.030 0.000 0.966 100 T CB 1.312 70.194 68.868 0.024 0.000 0.962 100 T HN 0.605 nan 8.240 nan 0.000 0.438 101 V N 3.964 123.900 119.914 0.037 0.000 2.628 101 V HA 0.642 4.761 4.120 -0.000 0.000 0.306 101 V C -0.287 175.831 176.094 0.040 0.000 1.045 101 V CA -0.891 61.427 62.300 0.031 0.000 0.905 101 V CB 2.130 33.970 31.823 0.028 0.000 0.997 101 V HN 0.749 nan 8.190 nan 0.000 0.436 102 K N 1.288 121.709 120.400 0.034 0.000 2.482 102 K HA 0.867 5.187 4.320 -0.000 0.000 0.257 102 K C -0.851 175.776 176.600 0.044 0.000 0.969 102 K CA -0.693 55.619 56.287 0.042 0.000 0.842 102 K CB 2.463 34.979 32.500 0.025 0.000 1.359 102 K HN 0.758 nan 8.250 nan 0.000 0.441 103 T N -0.009 114.584 114.554 0.066 0.000 2.686 103 T HA 0.269 4.619 4.350 -0.000 0.000 0.308 103 T C -2.060 172.715 174.700 0.126 0.000 1.667 103 T CA -0.808 61.336 62.100 0.074 0.000 0.987 103 T CB 1.332 70.232 68.868 0.052 0.000 1.652 103 T HN 0.524 nan 8.240 nan 0.000 0.496 104 K N 1.355 121.830 120.400 0.124 0.000 2.572 104 K HA 0.775 5.095 4.320 -0.000 0.000 0.244 104 K C -0.966 175.666 176.600 0.054 0.000 0.965 104 K CA -0.393 55.982 56.287 0.147 0.000 0.943 104 K CB 0.679 33.311 32.500 0.219 0.000 1.154 104 K HN 0.840 nan 8.250 nan 0.000 0.447 105 A N 3.069 125.899 122.820 0.017 0.000 2.515 105 A HA 0.340 4.660 4.320 -0.000 0.000 0.299 105 A C -0.702 176.853 177.584 -0.049 0.000 1.179 105 A CA -0.686 51.340 52.037 -0.018 0.000 0.656 105 A CB 0.874 19.865 19.000 -0.015 0.000 1.306 105 A HN 0.624 nan 8.150 nan 0.000 0.459 106 E N 0.227 120.380 120.200 -0.077 0.000 2.489 106 E HA 0.188 4.538 4.350 -0.000 0.000 0.193 106 E C 0.334 176.852 176.600 -0.137 0.000 1.057 106 E CA 1.049 57.388 56.400 -0.102 0.000 0.866 106 E CB 0.245 29.879 29.700 -0.110 0.000 0.916 106 E HN 0.726 nan 8.360 nan 0.000 0.500 107 T N -3.164 111.306 114.554 -0.141 0.000 2.900 107 T HA 0.650 5.000 4.350 -0.000 0.000 0.303 107 T C 0.478 175.136 174.700 -0.070 0.000 1.142 107 T CA -0.753 61.258 62.100 -0.148 0.000 1.007 107 T CB 1.654 70.346 68.868 -0.293 0.000 1.156 107 T HN 0.003 nan 8.240 nan 0.000 0.490 108 G N -0.182 108.589 108.800 -0.049 0.000 2.634 108 G HA2 0.462 4.422 3.960 -0.000 0.000 0.255 108 G HA3 0.462 4.422 3.960 -0.000 0.000 0.255 108 G C 0.621 175.519 174.900 -0.003 0.000 1.205 108 G CA -0.235 44.853 45.100 -0.020 0.000 0.884 108 G HN 1.637 nan 8.290 nan 0.000 0.549 109 V N -1.704 118.215 119.914 0.009 0.000 2.982 109 V HA 0.321 4.441 4.120 -0.000 0.000 0.368 109 V C 1.047 177.149 176.094 0.014 0.000 1.350 109 V CA -0.180 62.131 62.300 0.018 0.000 1.251 109 V CB -0.049 31.791 31.823 0.029 0.000 1.284 109 V HN 0.589 nan 8.190 nan 0.000 0.533 110 E N 0.558 120.755 120.200 -0.004 0.000 2.110 110 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 110 E C 1.965 178.560 176.600 -0.009 0.000 0.988 110 E CA 1.613 58.005 56.400 -0.014 0.000 0.804 110 E CB -0.237 29.426 29.700 -0.061 0.000 0.745 110 E HN 0.433 nan 8.360 nan 0.000 0.458 111 M N 0.371 119.968 119.600 -0.006 0.000 2.159 111 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 111 M C 1.803 178.106 176.300 0.005 0.000 1.063 111 M CA 1.415 56.714 55.300 -0.002 0.000 1.110 111 M CB -0.716 31.885 32.600 0.003 0.000 1.374 111 M HN 0.001 nan 8.290 nan 0.000 0.411 112 E N 0.571 120.778 120.200 0.011 0.000 2.077 112 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 112 E C 2.152 178.760 176.600 0.012 0.000 0.989 112 E CA 1.694 58.102 56.400 0.013 0.000 0.800 112 E CB -0.424 29.287 29.700 0.018 0.000 0.746 112 E HN 0.497 nan 8.360 nan 0.000 0.452 113 A N 0.480 123.311 122.820 0.017 0.000 1.898 113 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 113 A C 2.096 179.688 177.584 0.013 0.000 1.181 113 A CA 1.401 53.450 52.037 0.020 0.000 0.620 113 A CB -0.339 18.682 19.000 0.036 0.000 0.819 113 A HN 0.126 nan 8.150 nan 0.000 0.442 114 M N -0.320 119.287 119.600 0.010 0.000 2.117 114 M HA -0.108 4.372 4.480 -0.000 0.000 0.262 114 M C 2.192 178.493 176.300 0.001 0.000 1.065 114 M CA 2.030 57.334 55.300 0.006 0.000 1.114 114 M CB -1.830 30.770 32.600 0.001 0.000 1.361 114 M HN 0.443 nan 8.290 nan 0.000 0.408 115 T N 1.109 115.663 114.554 0.001 0.000 2.777 115 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 115 T C 1.931 176.630 174.700 -0.001 0.000 1.040 115 T CA 1.498 63.597 62.100 -0.001 0.000 1.141 115 T CB -0.319 68.549 68.868 0.000 0.000 0.868 115 T HN 0.476 nan 8.240 nan 0.000 0.444 116 A N 0.724 123.544 122.820 -0.000 0.000 1.883 116 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 116 A C 2.706 180.285 177.584 -0.009 0.000 1.186 116 A CA 1.636 53.671 52.037 -0.003 0.000 0.624 116 A CB -1.349 17.650 19.000 -0.001 0.000 0.822 116 A HN 0.630 nan 8.150 nan 0.000 0.444 117 C N -1.161 118.130 119.300 -0.013 0.000 2.446 117 C HA 0.089 4.549 4.460 -0.000 0.000 0.277 117 C C 3.341 178.319 174.990 -0.019 0.000 1.275 117 C CA 0.724 59.726 59.018 -0.027 0.000 1.727 117 C CB -1.356 26.363 27.740 -0.035 0.000 2.010 117 C HN 0.707 nan 8.230 nan 0.000 0.486 118 A N 0.293 123.108 122.820 -0.009 0.000 1.902 118 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 118 A C 2.254 179.836 177.584 -0.002 0.000 1.181 118 A CA 2.199 54.233 52.037 -0.005 0.000 0.623 118 A CB -0.696 18.301 19.000 -0.005 0.000 0.818 118 A HN 0.380 nan 8.150 nan 0.000 0.443 119 V N -0.289 119.624 119.914 -0.001 0.000 2.453 119 V HA -0.158 3.961 4.120 -0.000 0.000 0.247 119 V C 2.994 179.095 176.094 0.011 0.000 1.048 119 V CA 1.616 63.919 62.300 0.005 0.000 1.049 119 V CB -1.137 30.689 31.823 0.005 0.000 0.672 119 V HN 0.604 nan 8.190 nan 0.000 0.457 120 A N 0.301 123.123 122.820 0.003 0.000 1.902 120 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 120 A C 2.438 180.031 177.584 0.015 0.000 1.181 120 A CA 2.072 54.111 52.037 0.004 0.000 0.623 120 A CB -0.747 18.246 19.000 -0.012 0.000 0.818 120 A HN 0.549 nan 8.150 nan 0.000 0.443 121 A N -0.283 122.543 122.820 0.011 0.000 1.902 121 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 121 A C 2.156 179.779 177.584 0.065 0.000 1.181 121 A CA 1.479 53.534 52.037 0.030 0.000 0.623 121 A CB -0.614 18.396 19.000 0.017 0.000 0.818 121 A HN 0.471 nan 8.150 nan 0.000 0.443 122 L N -0.692 120.559 121.223 0.047 0.000 2.131 122 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 122 L C 2.691 179.635 176.870 0.124 0.000 1.092 122 L CA 1.688 56.569 54.840 0.069 0.000 0.759 122 L CB -0.696 41.380 42.059 0.027 0.000 0.903 122 L HN 0.353 nan 8.230 nan 0.000 0.435 123 T N -0.958 113.643 114.554 0.078 0.000 2.857 123 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 123 T C 2.012 176.753 174.700 0.069 0.000 1.048 123 T CA 0.937 63.077 62.100 0.067 0.000 1.139 123 T CB -0.056 68.834 68.868 0.036 0.000 0.874 123 T HN 0.046 nan 8.240 nan 0.000 0.455 124 V N 0.692 120.650 119.914 0.073 0.000 2.343 124 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 124 V C 2.005 178.147 176.094 0.080 0.000 1.051 124 V CA 1.604 63.941 62.300 0.062 0.000 1.036 124 V CB -0.691 31.169 31.823 0.062 0.000 0.654 124 V HN 0.517 nan 8.190 nan 0.000 0.451 125 Y N 1.428 121.734 120.300 0.009 0.000 2.145 125 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 125 Y C 2.366 178.271 175.900 0.008 0.000 1.145 125 Y CA 2.232 60.338 58.100 0.011 0.000 1.148 125 Y CB -0.404 38.063 38.460 0.012 0.000 0.981 125 Y HN 0.421 nan 8.280 nan 0.000 0.507 126 D N -0.576 119.886 120.400 0.103 0.000 2.149 126 D HA -0.196 4.444 4.640 -0.000 0.000 0.198 126 D C 1.785 178.049 176.300 -0.061 0.000 0.990 126 D CA 1.633 55.644 54.000 0.018 0.000 0.839 126 D CB -0.087 40.756 40.800 0.072 0.000 0.948 126 D HN 0.257 nan 8.370 nan 0.000 0.460 127 M N -0.409 119.168 119.600 -0.038 0.000 2.619 127 M HA 0.102 4.582 4.480 -0.000 0.000 0.251 127 M C 1.023 177.282 176.300 -0.070 0.000 1.106 127 M CA 0.692 55.968 55.300 -0.041 0.000 1.086 127 M CB 0.001 32.592 32.600 -0.015 0.000 1.465 127 M HN 0.205 nan 8.290 nan 0.000 0.506 128 L N -1.760 119.387 121.223 -0.126 0.000 3.217 128 L HA 0.133 4.473 4.340 -0.000 0.000 0.288 128 L C 1.884 178.618 176.870 -0.227 0.000 1.202 128 L CA -0.086 54.673 54.840 -0.135 0.000 1.027 128 L CB 0.130 42.132 42.059 -0.095 0.000 1.427 128 L HN 0.117 nan 8.230 nan 0.000 0.600 129 K N 1.729 121.909 120.400 -0.366 0.000 2.173 129 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 129 K C 1.959 178.420 176.600 -0.231 0.000 1.046 129 K CA 1.677 57.673 56.287 -0.485 0.000 0.929 129 K CB 0.075 32.282 32.500 -0.488 0.000 0.720 129 K HN 0.352 nan 8.250 nan 0.000 0.453 130 A N 0.664 123.395 122.820 -0.148 0.000 1.930 130 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 130 A C 2.262 179.804 177.584 -0.071 0.000 1.175 130 A CA 1.742 53.728 52.037 -0.086 0.000 0.627 130 A CB -0.618 18.345 19.000 -0.062 0.000 0.815 130 A HN 0.478 nan 8.150 nan 0.000 0.443 131 A N -1.330 121.444 122.820 -0.077 0.000 1.898 131 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 131 A C 1.036 178.590 177.584 -0.049 0.000 1.183 131 A CA 1.363 53.368 52.037 -0.053 0.000 0.622 131 A CB -0.113 18.859 19.000 -0.046 0.000 0.824 131 A HN 0.461 nan 8.150 nan 0.000 0.444 132 S N -1.164 114.491 115.700 -0.073 0.000 2.720 132 S HA 0.326 4.796 4.470 -0.000 0.000 0.278 132 S C -0.160 174.397 174.600 -0.072 0.000 1.172 132 S CA -0.686 57.486 58.200 -0.047 0.000 1.019 132 S CB 1.759 64.948 63.200 -0.018 0.000 1.049 132 S HN 0.397 nan 8.310 nan 0.000 0.483 133 K N 1.406 121.793 120.400 -0.022 0.000 2.432 133 K HA 0.061 4.381 4.320 -0.000 0.000 0.196 133 K C 1.695 178.401 176.600 0.178 0.000 1.038 133 K CA 0.529 56.840 56.287 0.039 0.000 0.986 133 K CB 0.061 32.597 32.500 0.061 0.000 0.782 133 K HN 0.672 nan 8.250 nan 0.000 0.485 134 G N 1.177 110.047 108.800 0.116 0.000 3.088 134 G HA2 0.054 4.014 3.960 -0.000 0.000 0.212 134 G HA3 0.054 4.014 3.960 -0.000 0.000 0.212 134 G C 0.393 175.386 174.900 0.156 0.000 1.173 134 G CA -0.296 44.879 45.100 0.125 0.000 0.779 134 G HN 0.040 nan 8.290 nan 0.000 0.540 135 L N 0.846 122.203 121.223 0.224 0.000 2.506 135 L HA 0.202 4.542 4.340 -0.000 0.000 0.281 135 L C -0.076 176.933 176.870 0.232 0.000 1.228 135 L CA -0.048 54.929 54.840 0.228 0.000 0.850 135 L CB 1.073 43.283 42.059 0.252 0.000 1.110 135 L HN -0.163 nan 8.230 nan 0.000 0.496 136 V N 4.112 124.109 119.914 0.138 0.000 2.604 136 V HA 0.355 4.475 4.120 -0.000 0.000 0.305 136 V C 0.095 176.232 176.094 0.071 0.000 1.043 136 V CA -0.491 61.852 62.300 0.071 0.000 0.888 136 V CB 2.144 33.996 31.823 0.049 0.000 0.995 136 V HN 0.474 nan 8.190 nan 0.000 0.429 137 I N 4.046 124.633 120.570 0.028 0.000 2.256 137 I HA 0.107 4.276 4.170 -0.000 0.000 0.294 137 I C 1.715 177.867 176.117 0.059 0.000 1.127 137 I CA 0.089 61.419 61.300 0.050 0.000 1.247 137 I CB 1.182 39.186 38.000 0.007 0.000 1.460 137 I HN 0.903 nan 8.210 nan 0.000 0.511 138 S N 5.184 120.941 115.700 0.094 0.000 2.353 138 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 138 S C 0.755 175.407 174.600 0.086 0.000 1.035 138 S CA 0.828 59.074 58.200 0.078 0.000 1.025 138 S CB -0.029 63.212 63.200 0.068 0.000 0.902 138 S HN 0.698 nan 8.310 nan 0.000 0.440 139 Q N -0.838 119.055 119.800 0.154 0.000 2.511 139 Q HA 0.719 5.059 4.340 -0.000 0.000 0.289 139 Q C -2.053 174.048 176.000 0.167 0.000 1.021 139 Q CA -0.855 55.040 55.803 0.154 0.000 0.785 139 Q CB 2.733 31.575 28.738 0.174 0.000 1.472 139 Q HN 0.188 nan 8.270 nan 0.000 0.411 140 V N 1.658 121.641 119.914 0.116 0.000 2.610 140 V HA 0.591 4.710 4.120 -0.000 0.000 0.298 140 V C -0.937 175.208 176.094 0.086 0.000 1.067 140 V CA -0.725 61.623 62.300 0.080 0.000 0.894 140 V CB 1.765 33.612 31.823 0.041 0.000 1.015 140 V HN 0.777 nan 8.190 nan 0.000 0.432 141 R N 3.719 124.280 120.500 0.101 0.000 2.680 141 R HA 0.759 5.099 4.340 -0.000 0.000 0.269 141 R C -1.903 174.476 176.300 0.131 0.000 1.026 141 R CA -0.967 55.203 56.100 0.117 0.000 0.889 141 R CB 2.177 32.571 30.300 0.156 0.000 1.241 141 R HN 0.501 nan 8.270 nan 0.000 0.463 142 L N 2.374 123.685 121.223 0.146 0.000 2.397 142 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 142 L C 0.147 177.248 176.870 0.384 0.000 1.148 142 L CA -0.024 54.934 54.840 0.197 0.000 0.825 142 L CB 0.946 43.047 42.059 0.069 0.000 1.117 142 L HN 0.839 nan 8.230 nan 0.000 0.456 143 L N 3.630 125.062 121.223 0.347 0.000 2.577 143 L HA 0.287 4.627 4.340 -0.000 0.000 0.225 143 L C 0.119 177.206 176.870 0.362 0.000 1.053 143 L CA -0.148 54.873 54.840 0.300 0.000 0.866 143 L CB 0.080 42.247 42.059 0.180 0.000 1.132 143 L HN 0.638 nan 8.230 nan 0.000 0.486 144 H N 0.805 120.058 119.070 0.305 0.000 3.037 144 H HA 0.424 4.979 4.556 -0.000 0.000 0.336 144 H C -1.819 173.678 175.328 0.281 0.000 1.323 144 H CA -0.675 55.542 56.048 0.282 0.000 1.159 144 H CB 2.421 32.251 29.762 0.114 0.000 1.882 144 H HN 0.008 nan 8.280 nan 0.000 0.535 145 K N 2.038 122.183 120.400 -0.426 0.000 2.598 145 K HA 0.765 5.085 4.320 -0.000 0.000 0.271 145 K C -2.257 174.141 176.600 -0.335 0.000 0.947 145 K CA -0.376 55.798 56.287 -0.188 0.000 0.854 145 K CB 1.555 34.045 32.500 -0.018 0.000 1.401 145 K HN 0.682 nan 8.250 nan 0.000 0.415 146 A N 1.081 123.855 122.820 -0.077 0.000 2.587 146 A HA 0.976 5.295 4.320 -0.000 0.000 0.293 146 A C -0.034 177.580 177.584 0.050 0.000 1.087 146 A CA -0.417 51.623 52.037 0.006 0.000 0.692 146 A CB 1.132 20.208 19.000 0.127 0.000 1.291 146 A HN 2.052 nan 8.150 nan 0.000 0.407 147 G N -0.760 108.069 108.800 0.048 0.000 2.629 147 G HA2 0.632 4.591 3.960 -0.000 0.000 0.686 147 G HA3 0.632 4.591 3.960 -0.000 0.000 0.686 147 G C 0.900 175.806 174.900 0.010 0.000 1.232 147 G CA 0.563 45.687 45.100 0.040 0.000 0.803 147 G HN 3.135 nan 8.290 nan 0.000 0.638 148 G N -0.238 108.559 108.800 -0.006 0.000 2.712 148 G HA2 0.269 4.229 3.960 -0.000 0.000 0.683 148 G HA3 0.269 4.229 3.960 -0.000 0.000 0.683 148 G C 0.761 175.652 174.900 -0.014 0.000 1.320 148 G CA 0.670 45.758 45.100 -0.020 0.000 0.847 148 G HN 1.971 nan 8.290 nan 0.000 0.553 149 K N -0.099 120.290 120.400 -0.019 0.000 2.057 149 K HA -0.045 4.275 4.320 -0.000 0.000 0.207 149 K C 2.760 179.360 176.600 -0.001 0.000 1.049 149 K CA 2.514 58.794 56.287 -0.012 0.000 0.931 149 K CB -0.347 32.144 32.500 -0.015 0.000 0.714 149 K HN 1.117 nan 8.250 nan 0.000 0.440 150 S N -0.426 115.273 115.700 -0.001 0.000 2.595 150 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 150 S C 1.083 175.702 174.600 0.031 0.000 0.974 150 S CA 0.226 58.434 58.200 0.013 0.000 0.942 150 S CB -0.909 62.295 63.200 0.006 0.000 0.766 150 S HN 0.686 nan 8.310 nan 0.000 0.536 151 G N 1.356 110.170 108.800 0.024 0.000 2.601 151 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 151 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 151 G C -0.443 174.484 174.900 0.044 0.000 1.294 151 G CA 0.027 45.148 45.100 0.035 0.000 0.912 151 G HN 0.730 nan 8.290 nan 0.000 0.574 152 E N -0.709 119.519 120.200 0.047 0.000 2.373 152 E HA 0.424 4.774 4.350 -0.000 0.000 0.267 152 E C -0.744 175.902 176.600 0.077 0.000 1.032 152 E CA -0.560 55.855 56.400 0.025 0.000 0.889 152 E CB 0.560 30.292 29.700 0.052 0.000 0.984 152 E HN 0.641 nan 8.360 nan 0.000 0.425 153 W N 3.901 125.080 121.300 -0.203 0.000 2.883 153 W HA 0.418 5.078 4.660 -0.000 0.000 0.335 153 W C -1.234 175.213 176.519 -0.119 0.000 1.083 153 W CA -0.666 56.602 57.345 -0.128 0.000 1.233 153 W CB 1.250 30.643 29.460 -0.111 0.000 1.412 153 W HN 0.458 nan 8.180 nan 0.000 0.490 154 R N 4.282 124.287 120.500 -0.825 0.000 2.621 154 R HA 0.456 4.796 4.340 -0.000 0.000 0.292 154 R C 0.093 175.604 176.300 -1.315 0.000 0.969 154 R CA -1.208 54.471 56.100 -0.701 0.000 0.887 154 R CB 2.624 32.749 30.300 -0.292 0.000 1.180 154 R HN 0.548 nan 8.270 nan 0.000 0.450 155 R N 0.000 119.921 120.500 -0.964 0.000 2.786 155 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 155 R CA 0.000 55.683 56.100 -0.695 0.000 0.921 155 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535