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 1sos_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.009 19.000 0.016 0.000 0.831 2 T N 0.545 115.127 114.554 0.047 0.000 2.866 2 T HA 0.212 4.562 4.350 -0.000 0.000 0.250 2 T C 0.566 175.322 174.700 0.093 0.000 1.033 2 T CA 1.247 63.387 62.100 0.067 0.000 1.145 2 T CB -0.163 68.745 68.868 0.065 0.000 0.866 2 T HN 0.538 nan 8.240 nan 0.000 0.434 3 K N 0.616 121.067 120.400 0.086 0.000 2.375 3 K HA 0.788 5.108 4.320 -0.000 0.000 0.249 3 K C -1.249 175.397 176.600 0.077 0.000 0.942 3 K CA -0.755 55.596 56.287 0.105 0.000 0.806 3 K CB 2.651 35.214 32.500 0.106 0.000 1.227 3 K HN 0.230 nan 8.250 nan 0.000 0.430 4 A N 1.251 124.131 122.820 0.099 0.000 2.556 4 A HA 0.759 5.079 4.320 -0.000 0.000 0.294 4 A C -1.592 176.060 177.584 0.113 0.000 1.091 4 A CA -0.690 51.396 52.037 0.082 0.000 0.704 4 A CB 1.975 20.997 19.000 0.036 0.000 1.300 4 A HN 0.399 nan 8.150 nan 0.000 0.406 5 V N -0.555 119.405 119.914 0.077 0.000 3.141 5 V HA 0.931 5.051 4.120 -0.000 0.000 0.312 5 V C -0.670 175.471 176.094 0.078 0.000 1.157 5 V CA 0.113 62.440 62.300 0.044 0.000 1.041 5 V CB 2.194 34.005 31.823 -0.020 0.000 1.071 5 V HN 2.061 nan 8.190 nan 0.000 0.441 6 A N 2.927 125.779 122.820 0.053 0.000 2.408 6 A HA 0.769 5.089 4.320 -0.000 0.000 0.295 6 A C -1.619 175.973 177.584 0.013 0.000 1.040 6 A CA -0.383 51.691 52.037 0.061 0.000 0.707 6 A CB 1.855 20.940 19.000 0.142 0.000 1.235 6 A HN 0.839 nan 8.150 nan 0.000 0.418 7 V N 3.938 123.854 119.914 0.003 0.000 2.313 7 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 7 V C -0.721 175.368 176.094 -0.008 0.000 1.017 7 V CA -0.379 61.916 62.300 -0.010 0.000 0.823 7 V CB 0.967 32.782 31.823 -0.013 0.000 1.010 7 V HN 0.756 nan 8.190 nan 0.000 0.443 8 L N 7.060 128.279 121.223 -0.007 0.000 2.319 8 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 8 L C 0.355 177.213 176.870 -0.021 0.000 1.099 8 L CA 0.645 55.480 54.840 -0.009 0.000 0.828 8 L CB 0.402 42.462 42.059 0.003 0.000 1.150 8 L HN 0.504 nan 8.230 nan 0.000 0.442 9 K N 1.957 122.341 120.400 -0.026 0.000 2.536 9 K HA 0.851 5.171 4.320 -0.000 0.000 0.269 9 K C -0.291 176.289 176.600 -0.033 0.000 0.965 9 K CA -0.722 55.549 56.287 -0.027 0.000 0.860 9 K CB 2.648 35.135 32.500 -0.023 0.000 1.423 9 K HN 0.666 nan 8.250 nan 0.000 0.438 10 G N 0.227 109.007 108.800 -0.033 0.000 2.772 10 G HA2 0.252 4.212 3.960 -0.000 0.000 0.284 10 G HA3 0.252 4.212 3.960 -0.000 0.000 0.284 10 G C -1.536 173.347 174.900 -0.028 0.000 1.217 10 G CA -0.544 44.534 45.100 -0.036 0.000 0.831 10 G HN 0.435 nan 8.290 nan 0.000 0.523 11 D N 0.813 121.197 120.400 -0.027 0.000 2.483 11 D HA 0.475 5.115 4.640 -0.000 0.000 0.220 11 D C 0.992 177.281 176.300 -0.019 0.000 1.173 11 D CA 1.711 55.700 54.000 -0.020 0.000 0.964 11 D CB 0.300 41.090 40.800 -0.016 0.000 1.046 11 D HN 1.017 nan 8.370 nan 0.000 0.517 12 G N 3.594 112.382 108.800 -0.018 0.000 2.554 12 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 12 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 12 G C -1.266 173.621 174.900 -0.023 0.000 1.172 12 G CA -0.132 44.957 45.100 -0.018 0.000 0.950 12 G HN 0.411 nan 8.290 nan 0.000 0.557 13 P HA 0.163 nan 4.420 nan 0.000 0.218 13 P C 1.001 178.280 177.300 -0.035 0.000 1.152 13 P CA 1.339 64.424 63.100 -0.026 0.000 0.826 13 P CB -0.079 31.607 31.700 -0.023 0.000 0.790 14 V N 1.776 121.662 119.914 -0.046 0.000 2.508 14 V HA 0.064 4.184 4.120 -0.000 0.000 0.281 14 V C 0.415 176.481 176.094 -0.047 0.000 1.041 14 V CA 0.499 62.764 62.300 -0.058 0.000 1.016 14 V CB 0.098 31.871 31.823 -0.083 0.000 0.984 14 V HN 0.164 nan 8.190 nan 0.000 0.478 15 Q N 2.436 122.210 119.800 -0.043 0.000 2.451 15 Q HA 0.850 5.190 4.340 -0.000 0.000 0.281 15 Q C -0.082 175.896 176.000 -0.036 0.000 1.099 15 Q CA -0.533 55.249 55.803 -0.034 0.000 0.806 15 Q CB 2.710 31.431 28.738 -0.028 0.000 1.419 15 Q HN 0.936 nan 8.270 nan 0.000 0.427 16 G N 0.387 109.169 108.800 -0.030 0.000 2.576 16 G HA2 0.639 4.598 3.960 -0.000 0.000 0.290 16 G HA3 0.639 4.598 3.960 -0.000 0.000 0.290 16 G C -1.770 173.110 174.900 -0.034 0.000 1.442 16 G CA -0.574 44.506 45.100 -0.033 0.000 0.792 16 G HN 0.441 nan 8.290 nan 0.000 0.491 17 I N 1.184 121.723 120.570 -0.052 0.000 2.478 17 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 17 I C -0.970 175.068 176.117 -0.131 0.000 1.042 17 I CA -0.783 60.473 61.300 -0.073 0.000 1.067 17 I CB 1.951 39.908 38.000 -0.071 0.000 1.233 17 I HN 0.148 nan 8.210 nan 0.000 0.431 18 I N 5.008 125.482 120.570 -0.161 0.000 2.465 18 I HA 0.379 4.549 4.170 -0.000 0.000 0.291 18 I C -0.477 175.368 176.117 -0.454 0.000 1.014 18 I CA -0.745 60.371 61.300 -0.307 0.000 1.093 18 I CB 1.744 39.638 38.000 -0.177 0.000 1.267 18 I HN 0.547 nan 8.210 nan 0.000 0.431 19 N N 5.220 123.431 118.700 -0.815 0.000 2.405 19 N HA 0.667 5.407 4.740 -0.000 0.000 0.299 19 N C -1.245 173.605 175.510 -1.100 0.000 1.075 19 N CA -0.295 52.174 53.050 -0.969 0.000 0.884 19 N CB 1.694 39.225 38.487 -1.593 0.000 1.194 19 N HN 0.246 nan 8.380 nan 0.000 0.491 20 F N 0.214 119.909 119.950 -0.425 0.000 2.546 20 F HA 0.471 4.998 4.527 -0.000 0.000 0.320 20 F C 0.112 175.917 175.800 0.008 0.000 1.076 20 F CA -0.669 57.245 58.000 -0.143 0.000 0.928 20 F CB 2.009 40.974 39.000 -0.059 0.000 1.189 20 F HN 0.318 nan 8.300 nan 0.000 0.465 21 E N 2.344 122.772 120.200 0.381 0.000 2.307 21 E HA 0.176 4.526 4.350 -0.000 0.000 0.280 21 E C -1.756 174.998 176.600 0.257 0.000 0.900 21 E CA -0.623 55.980 56.400 0.339 0.000 0.790 21 E CB 1.719 31.718 29.700 0.498 0.000 1.261 21 E HN 0.731 nan 8.360 nan 0.000 0.405 22 Q N 5.249 125.155 119.800 0.177 0.000 2.456 22 Q HA 0.207 4.547 4.340 -0.000 0.000 0.252 22 Q C 0.404 176.464 176.000 0.101 0.000 1.042 22 Q CA -0.384 55.498 55.803 0.132 0.000 0.766 22 Q CB 0.741 29.541 28.738 0.103 0.000 1.196 22 Q HN 0.577 nan 8.270 nan 0.000 0.504 23 K N 1.744 122.200 120.400 0.094 0.000 2.574 23 K HA -0.050 4.270 4.320 -0.000 0.000 0.193 23 K C -0.220 176.410 176.600 0.051 0.000 1.035 23 K CA 0.671 56.999 56.287 0.068 0.000 0.982 23 K CB 0.320 32.854 32.500 0.057 0.000 0.795 23 K HN 0.327 nan 8.250 nan 0.000 0.491 24 E N 0.250 120.480 120.200 0.050 0.000 2.406 24 E HA 0.049 4.399 4.350 -0.000 0.000 0.297 24 E C 0.257 176.879 176.600 0.035 0.000 0.917 24 E CA 0.010 56.432 56.400 0.037 0.000 0.795 24 E CB 1.306 31.026 29.700 0.033 0.000 1.285 24 E HN 0.151 nan 8.360 nan 0.000 0.400 25 S N 3.769 119.486 115.700 0.028 0.000 2.570 25 S HA -0.380 4.090 4.470 -0.000 0.000 0.300 25 S C 0.952 175.563 174.600 0.019 0.000 1.224 25 S CA 2.222 60.435 58.200 0.022 0.000 1.103 25 S CB -0.699 62.510 63.200 0.015 0.000 1.009 25 S HN 0.797 nan 8.310 nan 0.000 0.458 26 N N 0.412 119.124 118.700 0.020 0.000 2.361 26 N HA 0.269 5.009 4.740 -0.000 0.000 0.253 26 N C -0.035 175.490 175.510 0.024 0.000 1.413 26 N CA 0.164 53.223 53.050 0.016 0.000 0.821 26 N CB -0.237 38.249 38.487 -0.000 0.000 1.380 26 N HN 0.475 nan 8.380 nan 0.000 0.493 27 G N 1.041 109.862 108.800 0.035 0.000 2.552 27 G HA2 0.623 4.583 3.960 -0.000 0.000 0.318 27 G HA3 0.623 4.583 3.960 -0.000 0.000 0.318 27 G C -2.766 172.170 174.900 0.059 0.000 1.240 27 G CA -1.390 43.735 45.100 0.041 0.000 1.002 27 G HN 0.018 nan 8.290 nan 0.000 0.493 28 P HA 0.216 nan 4.420 nan 0.000 0.272 28 P C -0.512 176.858 177.300 0.116 0.000 1.223 28 P CA -0.212 62.940 63.100 0.088 0.000 0.784 28 P CB 1.427 33.175 31.700 0.080 0.000 0.923 29 V N 2.843 122.848 119.914 0.152 0.000 2.383 29 V HA 0.218 4.338 4.120 -0.000 0.000 0.275 29 V C 0.798 177.041 176.094 0.248 0.000 1.036 29 V CA -0.474 61.956 62.300 0.216 0.000 0.889 29 V CB 0.651 32.619 31.823 0.242 0.000 0.985 29 V HN 0.482 nan 8.190 nan 0.000 0.459 30 K N 3.444 124.013 120.400 0.281 0.000 2.322 30 K HA 0.498 4.818 4.320 -0.000 0.000 0.283 30 K C -0.685 176.156 176.600 0.402 0.000 1.042 30 K CA -0.064 56.415 56.287 0.320 0.000 0.958 30 K CB 1.383 34.084 32.500 0.335 0.000 0.984 30 K HN 0.581 nan 8.250 nan 0.000 0.473 31 V N 5.474 125.563 119.914 0.292 0.000 2.531 31 V HA 0.861 4.981 4.120 -0.000 0.000 0.301 31 V C -2.018 174.155 176.094 0.130 0.000 1.034 31 V CA -0.408 61.878 62.300 -0.023 0.000 0.865 31 V CB 0.613 32.325 31.823 -0.186 0.000 0.995 31 V HN 0.902 nan 8.190 nan 0.000 0.424 32 W N 4.436 125.626 121.300 -0.183 0.000 3.167 32 W HA 1.013 5.673 4.660 -0.000 0.000 0.324 32 W C -0.366 176.081 176.519 -0.121 0.000 1.230 32 W CA -0.264 57.013 57.345 -0.114 0.000 1.184 32 W CB 1.018 30.436 29.460 -0.070 0.000 1.414 32 W HN 1.209 nan 8.180 nan 0.000 0.551 33 G N 0.361 109.151 108.800 -0.016 0.000 2.360 33 G HA2 0.481 4.441 3.960 -0.000 0.000 0.276 33 G HA3 0.481 4.441 3.960 -0.000 0.000 0.276 33 G C -1.664 173.209 174.900 -0.046 0.000 1.256 33 G CA -0.682 44.361 45.100 -0.096 0.000 0.890 33 G HN 0.772 nan 8.290 nan 0.000 0.486 34 S N -0.720 114.943 115.700 -0.062 0.000 2.541 34 S HA 0.756 5.226 4.470 -0.000 0.000 0.280 34 S C -0.721 173.837 174.600 -0.069 0.000 1.112 34 S CA -0.467 57.700 58.200 -0.056 0.000 0.925 34 S CB 1.479 64.661 63.200 -0.030 0.000 1.067 34 S HN 0.623 nan 8.310 nan 0.000 0.479 35 I N 2.874 123.395 120.570 -0.081 0.000 2.569 35 I HA 0.565 4.735 4.170 -0.000 0.000 0.296 35 I C -0.255 175.821 176.117 -0.067 0.000 1.028 35 I CA -0.765 60.488 61.300 -0.078 0.000 1.082 35 I CB 1.987 39.923 38.000 -0.107 0.000 1.264 35 I HN 0.590 nan 8.210 nan 0.000 0.429 36 K N 2.523 122.888 120.400 -0.059 0.000 2.466 36 K HA 0.785 5.105 4.320 -0.000 0.000 0.260 36 K C 0.296 176.863 176.600 -0.055 0.000 1.011 36 K CA -0.492 55.766 56.287 -0.049 0.000 0.871 36 K CB 2.096 34.576 32.500 -0.033 0.000 1.404 36 K HN 0.756 nan 8.250 nan 0.000 0.450 37 G N 0.130 108.904 108.800 -0.044 0.000 2.141 37 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.242 37 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.242 37 G C -0.330 174.535 174.900 -0.059 0.000 0.982 37 G CA 0.042 45.117 45.100 -0.042 0.000 0.662 37 G HN 0.235 nan 8.290 nan 0.000 0.527 38 L N 1.452 122.631 121.223 -0.074 0.000 2.456 38 L HA 0.586 4.926 4.340 -0.000 0.000 0.257 38 L C 1.615 178.488 176.870 0.005 0.000 1.162 38 L CA 0.279 55.049 54.840 -0.117 0.000 0.808 38 L CB 0.264 42.208 42.059 -0.192 0.000 1.136 38 L HN 0.407 nan 8.230 nan 0.000 0.466 39 T N -1.650 112.958 114.554 0.090 0.000 2.899 39 T HA 0.184 4.534 4.350 -0.000 0.000 0.295 39 T C 0.208 175.037 174.700 0.215 0.000 1.033 39 T CA -0.802 61.388 62.100 0.150 0.000 1.084 39 T CB 0.863 69.830 68.868 0.166 0.000 0.979 39 T HN 0.522 nan 8.240 nan 0.000 0.532 40 E N 0.536 120.799 120.200 0.106 0.000 2.414 40 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 40 E C 0.686 177.303 176.600 0.029 0.000 1.000 40 E CA 0.716 57.156 56.400 0.066 0.000 0.914 40 E CB -0.310 29.409 29.700 0.032 0.000 0.948 40 E HN 1.068 nan 8.360 nan 0.000 0.444 41 G N 2.297 111.089 108.800 -0.014 0.000 2.318 41 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.367 41 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.367 41 G C -1.660 173.109 174.900 -0.218 0.000 1.260 41 G CA -0.723 44.312 45.100 -0.108 0.000 1.055 41 G HN 0.461 nan 8.290 nan 0.000 0.484 42 L N 1.012 122.054 121.223 -0.301 0.000 2.312 42 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 42 L C 0.097 176.644 176.870 -0.538 0.000 1.070 42 L CA -0.395 54.283 54.840 -0.268 0.000 0.805 42 L CB 0.933 42.917 42.059 -0.125 0.000 1.174 42 L HN 0.638 nan 8.230 nan 0.000 0.434 43 H N 1.541 120.629 119.070 0.029 0.000 2.823 43 H HA 0.486 5.042 4.556 -0.000 0.000 0.332 43 H C 0.335 175.716 175.328 0.088 0.000 0.980 43 H CA -0.659 55.425 56.048 0.060 0.000 1.286 43 H CB 1.477 31.257 29.762 0.030 0.000 1.541 43 H HN 0.802 nan 8.280 nan 0.000 0.521 44 G N 2.109 111.043 108.800 0.223 0.000 2.321 44 G HA2 0.134 4.094 3.960 -0.000 0.000 0.237 44 G HA3 0.134 4.094 3.960 -0.000 0.000 0.237 44 G C -0.945 174.022 174.900 0.112 0.000 1.282 44 G CA 0.191 45.364 45.100 0.121 0.000 0.886 44 G HN 0.422 nan 8.290 nan 0.000 0.528 45 F N 2.847 122.582 119.950 -0.358 0.000 2.553 45 F HA 0.526 5.053 4.527 -0.000 0.000 0.335 45 F C -0.183 175.391 175.800 -0.375 0.000 1.148 45 F CA -1.054 56.809 58.000 -0.227 0.000 0.963 45 F CB 1.161 40.133 39.000 -0.047 0.000 1.217 45 F HN 0.632 nan 8.300 nan 0.000 0.441 46 H N 2.460 121.565 119.070 0.058 0.000 2.949 46 H HA 0.751 5.307 4.556 -0.000 0.000 0.356 46 H C -1.340 173.976 175.328 -0.020 0.000 1.212 46 H CA -1.414 54.601 56.048 -0.056 0.000 1.136 46 H CB 2.168 31.817 29.762 -0.189 0.000 1.869 46 H HN 0.228 nan 8.280 nan 0.000 0.556 47 V N 2.130 122.107 119.914 0.105 0.000 2.384 47 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 47 V C -0.117 176.072 176.094 0.158 0.000 1.020 47 V CA -0.544 61.805 62.300 0.082 0.000 0.850 47 V CB 0.727 32.545 31.823 -0.009 0.000 0.987 47 V HN 0.705 nan 8.190 nan 0.000 0.436 48 H N 2.402 121.496 119.070 0.039 0.000 2.517 48 H HA 0.303 4.859 4.556 -0.000 0.000 0.346 48 H C 0.746 175.986 175.328 -0.146 0.000 1.222 48 H CA -0.470 55.605 56.048 0.045 0.000 1.314 48 H CB 2.346 32.157 29.762 0.081 0.000 1.609 48 H HN 0.699 nan 8.280 nan 0.000 0.571 49 E N 1.331 121.424 120.200 -0.179 0.000 2.046 49 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 49 E C -0.400 175.797 176.600 -0.672 0.000 0.982 49 E CA 0.841 56.918 56.400 -0.537 0.000 0.800 49 E CB 0.297 29.514 29.700 -0.805 0.000 0.756 49 E HN 0.226 nan 8.360 nan 0.000 0.449 50 F N -0.507 119.435 119.950 -0.013 0.000 2.422 50 F HA 0.402 4.929 4.527 -0.000 0.000 0.333 50 F C 0.957 176.731 175.800 -0.044 0.000 1.095 50 F CA -0.775 57.203 58.000 -0.036 0.000 1.038 50 F CB 1.677 40.669 39.000 -0.013 0.000 1.156 50 F HN -0.157 nan 8.300 nan 0.000 0.483 51 G N 1.354 110.230 108.800 0.127 0.000 3.717 51 G HA2 0.199 4.159 3.960 -0.000 0.000 0.258 51 G HA3 0.199 4.159 3.960 -0.000 0.000 0.258 51 G C -0.996 173.941 174.900 0.062 0.000 1.088 51 G CA -0.132 44.996 45.100 0.046 0.000 1.737 51 G HN 0.511 nan 8.290 nan 0.000 0.648 52 D N 0.032 120.490 120.400 0.098 0.000 2.481 52 D HA 0.146 4.786 4.640 -0.000 0.000 0.246 52 D C 0.125 176.448 176.300 0.038 0.000 1.109 52 D CA -0.681 53.351 54.000 0.054 0.000 0.845 52 D CB 0.812 41.637 40.800 0.042 0.000 1.160 52 D HN 0.097 nan 8.370 nan 0.000 0.534 53 N N 2.276 120.983 118.700 0.012 0.000 2.234 53 N HA -0.023 4.717 4.740 -0.000 0.000 0.227 53 N C 1.080 176.586 175.510 -0.007 0.000 1.151 53 N CA 0.185 53.234 53.050 -0.000 0.000 0.865 53 N CB 0.711 39.194 38.487 -0.006 0.000 1.066 53 N HN 0.550 nan 8.380 nan 0.000 0.515 54 T N -2.049 112.500 114.554 -0.008 0.000 2.737 54 T HA -0.001 4.349 4.350 -0.000 0.000 0.265 54 T C 1.401 176.094 174.700 -0.012 0.000 1.038 54 T CA 0.693 62.785 62.100 -0.013 0.000 1.144 54 T CB -0.131 68.725 68.868 -0.020 0.000 0.866 54 T HN 0.093 nan 8.240 nan 0.000 0.434 55 A N 1.326 124.141 122.820 -0.009 0.000 3.105 55 A HA 0.693 5.013 4.320 -0.000 0.000 0.272 55 A C 1.479 179.059 177.584 -0.008 0.000 1.466 55 A CA 0.149 52.181 52.037 -0.007 0.000 1.101 55 A CB -1.577 17.421 19.000 -0.004 0.000 1.065 55 A HN 1.187 nan 8.150 nan 0.000 0.643 56 G N -0.594 108.198 108.800 -0.012 0.000 2.561 56 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.289 56 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.289 56 G C 1.081 175.965 174.900 -0.026 0.000 1.169 56 G CA 0.387 45.476 45.100 -0.019 0.000 0.980 56 G HN 0.857 nan 8.290 nan 0.000 0.550 57 c N 0.760 119.337 118.600 -0.039 0.000 2.780 57 c HA 0.357 4.927 4.570 -0.000 0.000 0.267 57 c C 2.961 177.025 174.090 -0.045 0.000 1.266 57 c CA 1.426 57.717 56.329 -0.063 0.000 1.709 57 c CB -0.959 41.483 42.510 -0.115 0.000 1.975 57 c HN 0.792 nan 8.230 nan 0.000 0.582 58 T N 1.633 116.179 114.554 -0.014 0.000 2.867 58 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 58 T C 1.893 176.623 174.700 0.049 0.000 1.057 58 T CA 1.957 64.066 62.100 0.015 0.000 1.136 58 T CB -0.276 68.600 68.868 0.014 0.000 0.874 58 T HN 0.728 nan 8.240 nan 0.000 0.466 59 S N 1.290 117.017 115.700 0.045 0.000 2.607 59 S HA 0.293 4.763 4.470 -0.000 0.000 0.224 59 S C 2.063 176.762 174.600 0.165 0.000 0.969 59 S CA 0.368 58.611 58.200 0.073 0.000 0.927 59 S CB -0.313 62.903 63.200 0.026 0.000 0.772 59 S HN 0.461 nan 8.310 nan 0.000 0.533 60 A N 1.318 124.229 122.820 0.151 0.000 2.168 60 A HA 0.509 4.829 4.320 -0.000 0.000 0.215 60 A C 1.547 179.310 177.584 0.299 0.000 1.152 60 A CA 0.636 52.796 52.037 0.205 0.000 0.716 60 A CB -1.191 17.847 19.000 0.063 0.000 0.794 60 A HN 1.461 nan 8.150 nan 0.000 0.465 61 G N -0.874 108.119 108.800 0.322 0.000 2.615 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G C -2.594 172.411 174.900 0.175 0.000 1.339 61 G CA -0.282 44.988 45.100 0.283 0.000 0.884 61 G HN 0.480 nan 8.290 nan 0.000 0.559 62 P HA 0.279 nan 4.420 nan 0.000 0.279 62 P C 0.009 177.154 177.300 -0.260 0.000 1.282 62 P CA -0.333 62.688 63.100 -0.131 0.000 0.788 62 P CB 0.370 31.981 31.700 -0.147 0.000 1.139 63 H N -1.301 117.470 119.070 -0.499 0.000 2.852 63 H HA 0.019 4.575 4.556 -0.000 0.000 0.362 63 H C 0.014 175.132 175.328 -0.350 0.000 1.122 63 H CA -0.562 55.154 56.048 -0.553 0.000 1.419 63 H CB 0.007 29.494 29.762 -0.458 0.000 1.401 63 H HN 0.278 nan 8.280 nan 0.000 0.609 64 F N 3.058 122.864 119.950 -0.241 0.000 2.502 64 F HA 0.057 4.584 4.527 -0.000 0.000 0.371 64 F C 0.017 175.677 175.800 -0.233 0.000 1.083 64 F CA -0.721 57.134 58.000 -0.241 0.000 1.174 64 F CB -0.127 38.758 39.000 -0.192 0.000 1.096 64 F HN 0.445 nan 8.300 nan 0.000 0.545 65 N N 8.233 126.633 118.700 -0.500 0.000 2.733 65 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 65 N C -2.097 173.151 175.510 -0.436 0.000 1.720 65 N CA -1.585 51.183 53.050 -0.471 0.000 0.803 65 N CB 0.712 38.972 38.487 -0.378 0.000 1.208 65 N HN 0.275 nan 8.380 nan 0.000 0.498 66 P HA -0.006 nan 4.420 nan 0.000 0.226 66 P C 0.597 177.800 177.300 -0.161 0.000 1.153 66 P CA 0.653 63.565 63.100 -0.313 0.000 0.777 66 P CB 0.617 32.118 31.700 -0.332 0.000 0.794 67 L N -0.511 120.601 121.223 -0.186 0.000 2.791 67 L HA 0.185 4.525 4.340 -0.000 0.000 0.239 67 L C 0.223 177.060 176.870 -0.055 0.000 1.203 67 L CA -0.296 54.496 54.840 -0.080 0.000 1.002 67 L CB -0.647 41.379 42.059 -0.055 0.000 1.295 67 L HN -0.189 nan 8.230 nan 0.000 0.504 68 S N 1.436 117.100 115.700 -0.060 0.000 3.245 68 S HA -0.194 4.276 4.470 -0.000 0.000 0.306 68 S C 0.417 175.022 174.600 0.008 0.000 0.878 68 S CA 0.857 59.043 58.200 -0.023 0.000 1.354 68 S CB -0.891 62.297 63.200 -0.019 0.000 0.969 68 S HN 0.515 nan 8.310 nan 0.000 0.493 69 R N 0.292 120.822 120.500 0.049 0.000 2.930 69 R HA 0.498 4.838 4.340 -0.000 0.000 0.257 69 R C 0.032 176.377 176.300 0.075 0.000 1.107 69 R CA -1.113 55.011 56.100 0.041 0.000 0.999 69 R CB 1.240 31.539 30.300 -0.001 0.000 1.209 69 R HN 0.209 nan 8.270 nan 0.000 0.486 70 K N 0.390 120.768 120.400 -0.038 0.000 2.117 70 K HA 0.107 4.427 4.320 -0.000 0.000 0.240 70 K C -0.342 175.994 176.600 -0.440 0.000 1.031 70 K CA -0.473 55.756 56.287 -0.097 0.000 0.909 70 K CB 0.399 32.859 32.500 -0.066 0.000 1.097 70 K HN 0.444 nan 8.250 nan 0.000 0.492 71 H N -0.596 118.132 119.070 -0.570 0.000 2.722 71 H HA 0.287 4.843 4.556 -0.000 0.000 0.328 71 H C -0.096 175.035 175.328 -0.328 0.000 1.067 71 H CA 0.486 56.106 56.048 -0.714 0.000 1.447 71 H CB 0.599 30.161 29.762 -0.333 0.000 1.469 71 H HN 0.643 nan 8.280 nan 0.000 0.544 72 G N 2.182 110.452 108.800 -0.882 0.000 3.166 72 G HA2 0.544 4.504 3.960 -0.000 0.000 0.267 72 G HA3 0.544 4.504 3.960 -0.000 0.000 0.267 72 G C -0.406 174.161 174.900 -0.554 0.000 1.256 72 G CA -0.519 44.254 45.100 -0.546 0.000 0.859 72 G HN 0.873 nan 8.290 nan 0.000 0.590 73 G N -1.043 107.604 108.800 -0.255 0.000 2.471 73 G HA2 0.597 4.557 3.960 -0.000 0.000 0.332 73 G HA3 0.597 4.557 3.960 -0.000 0.000 0.332 73 G C -1.319 173.535 174.900 -0.077 0.000 1.176 73 G CA -1.099 43.926 45.100 -0.126 0.000 0.949 73 G HN 0.309 nan 8.290 nan 0.000 0.488 74 P HA -0.066 nan 4.420 nan 0.000 0.223 74 P C 0.763 178.065 177.300 0.003 0.000 1.144 74 P CA 1.154 64.260 63.100 0.011 0.000 0.783 74 P CB 0.372 32.107 31.700 0.058 0.000 0.771 75 K N -1.086 119.310 120.400 -0.007 0.000 2.374 75 K HA 0.143 4.463 4.320 -0.000 0.000 0.202 75 K C 0.287 176.875 176.600 -0.021 0.000 1.040 75 K CA -0.212 56.072 56.287 -0.005 0.000 1.085 75 K CB 0.525 33.027 32.500 0.003 0.000 0.873 75 K HN 0.169 nan 8.250 nan 0.000 0.539 76 D N 1.553 121.928 120.400 -0.042 0.000 2.313 76 D HA 0.041 4.680 4.640 -0.000 0.000 0.247 76 D C 0.846 177.116 176.300 -0.051 0.000 1.094 76 D CA 0.112 54.080 54.000 -0.053 0.000 0.925 76 D CB 1.385 42.134 40.800 -0.085 0.000 1.188 76 D HN 0.046 nan 8.370 nan 0.000 0.430 77 E N 0.658 120.832 120.200 -0.044 0.000 2.017 77 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 77 E C 0.339 176.911 176.600 -0.047 0.000 0.997 77 E CA 0.845 57.224 56.400 -0.035 0.000 0.804 77 E CB 0.162 29.845 29.700 -0.028 0.000 0.757 77 E HN 0.408 nan 8.360 nan 0.000 0.448 78 E N 0.833 120.995 120.200 -0.063 0.000 2.130 78 E HA 0.178 4.528 4.350 -0.000 0.000 0.284 78 E C -0.821 175.695 176.600 -0.139 0.000 1.018 78 E CA -0.335 56.016 56.400 -0.083 0.000 0.817 78 E CB 0.380 30.036 29.700 -0.073 0.000 1.078 78 E HN 0.071 nan 8.360 nan 0.000 0.396 79 R N 1.755 122.166 120.500 -0.148 0.000 2.741 79 R HA 0.370 4.710 4.340 -0.000 0.000 0.276 79 R C -1.161 175.050 176.300 -0.147 0.000 1.028 79 R CA -0.909 55.049 56.100 -0.236 0.000 0.865 79 R CB 0.356 30.532 30.300 -0.207 0.000 1.268 79 R HN 0.384 nan 8.270 nan 0.000 0.475 80 H N -0.549 118.450 119.070 -0.118 0.000 2.547 80 H HA 0.179 4.735 4.556 -0.000 0.000 0.362 80 H C 0.793 176.011 175.328 -0.184 0.000 1.181 80 H CA -0.672 55.291 56.048 -0.142 0.000 1.376 80 H CB 1.381 31.096 29.762 -0.078 0.000 1.488 80 H HN 0.255 nan 8.280 nan 0.000 0.583 81 V N 1.906 121.709 119.914 -0.184 0.000 2.407 81 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 81 V C 2.133 178.211 176.094 -0.027 0.000 1.055 81 V CA 2.243 64.408 62.300 -0.225 0.000 1.049 81 V CB -0.583 30.877 31.823 -0.605 0.000 0.662 81 V HN 1.044 nan 8.190 nan 0.000 0.455 82 G N -0.100 108.726 108.800 0.043 0.000 3.332 82 G HA2 0.014 3.974 3.960 -0.000 0.000 0.242 82 G HA3 0.014 3.974 3.960 -0.000 0.000 0.242 82 G C -0.171 174.747 174.900 0.029 0.000 1.276 82 G CA -0.168 44.982 45.100 0.084 0.000 0.988 82 G HN 0.412 nan 8.290 nan 0.000 0.517 83 D N 0.789 121.210 120.400 0.034 0.000 2.485 83 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 83 D C 1.125 177.483 176.300 0.098 0.000 1.112 83 D CA -0.274 53.766 54.000 0.066 0.000 0.911 83 D CB 1.485 42.238 40.800 -0.080 0.000 1.019 83 D HN 0.098 nan 8.370 nan 0.000 0.516 84 L N 1.175 122.494 121.223 0.159 0.000 2.611 84 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 84 L C 1.540 178.554 176.870 0.239 0.000 1.137 84 L CA -0.070 54.880 54.840 0.184 0.000 0.901 84 L CB -0.260 41.889 42.059 0.150 0.000 1.098 84 L HN 0.548 nan 8.230 nan 0.000 0.456 85 G N 0.857 109.789 108.800 0.219 0.000 2.509 85 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.256 85 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.256 85 G C -0.270 174.746 174.900 0.193 0.000 1.152 85 G CA -0.366 44.844 45.100 0.184 0.000 0.951 85 G HN 0.291 nan 8.290 nan 0.000 0.559 86 N N -0.178 118.605 118.700 0.139 0.000 2.242 86 N HA 0.638 5.378 4.740 -0.000 0.000 0.292 86 N C -0.358 175.163 175.510 0.019 0.000 1.125 86 N CA 0.289 53.394 53.050 0.092 0.000 0.783 86 N CB 2.367 40.886 38.487 0.054 0.000 1.558 86 N HN 1.346 nan 8.380 nan 0.000 0.472 87 V N -1.579 118.315 119.914 -0.034 0.000 2.864 87 V HA 0.756 4.876 4.120 -0.000 0.000 0.314 87 V C -0.078 175.998 176.094 -0.030 0.000 1.073 87 V CA -0.563 61.665 62.300 -0.120 0.000 0.956 87 V CB 1.755 33.362 31.823 -0.360 0.000 1.023 87 V HN 0.573 nan 8.190 nan 0.000 0.435 88 T N 3.026 117.560 114.554 -0.033 0.000 2.809 88 T HA 0.739 5.089 4.350 -0.000 0.000 0.296 88 T C 0.134 174.845 174.700 0.018 0.000 1.015 88 T CA 0.087 62.184 62.100 -0.006 0.000 0.954 88 T CB 1.113 69.970 68.868 -0.019 0.000 0.950 88 T HN 1.308 nan 8.240 nan 0.000 0.450 89 A N 3.696 126.564 122.820 0.080 0.000 2.363 89 A HA 0.560 4.880 4.320 -0.000 0.000 0.270 89 A C 0.510 178.116 177.584 0.036 0.000 1.121 89 A CA -0.821 51.256 52.037 0.067 0.000 0.800 89 A CB 0.133 19.213 19.000 0.134 0.000 1.052 89 A HN 0.860 nan 8.150 nan 0.000 0.493 90 D N 1.288 121.699 120.400 0.017 0.000 2.414 90 D HA 0.106 4.746 4.640 -0.000 0.000 0.259 90 D C 0.876 177.185 176.300 0.016 0.000 1.269 90 D CA -0.212 53.795 54.000 0.011 0.000 1.028 90 D CB 0.285 41.088 40.800 0.004 0.000 1.093 90 D HN 0.517 nan 8.370 nan 0.000 0.545 91 K N -1.270 119.136 120.400 0.011 0.000 2.520 91 K HA -0.096 4.224 4.320 -0.000 0.000 0.197 91 K C 0.034 176.640 176.600 0.010 0.000 1.043 91 K CA 1.117 57.411 56.287 0.011 0.000 0.944 91 K CB -0.210 32.294 32.500 0.007 0.000 0.770 91 K HN 0.191 nan 8.250 nan 0.000 0.480 92 D N 0.335 120.740 120.400 0.008 0.000 2.349 92 D HA 0.092 4.732 4.640 -0.000 0.000 0.214 92 D C 0.937 177.240 176.300 0.004 0.000 1.063 92 D CA 0.674 54.677 54.000 0.005 0.000 0.847 92 D CB 0.661 41.461 40.800 0.001 0.000 0.933 92 D HN 0.424 nan 8.370 nan 0.000 0.513 93 G N 0.564 109.371 108.800 0.012 0.000 2.143 93 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 93 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 93 G C 0.243 175.140 174.900 -0.006 0.000 0.991 93 G CA 0.276 45.383 45.100 0.010 0.000 0.689 93 G HN 0.296 nan 8.290 nan 0.000 0.522 94 V N 0.309 120.220 119.914 -0.005 0.000 2.472 94 V HA 0.817 4.937 4.120 -0.000 0.000 0.290 94 V C 0.494 176.578 176.094 -0.017 0.000 1.037 94 V CA -0.098 62.192 62.300 -0.016 0.000 0.908 94 V CB 1.775 33.590 31.823 -0.012 0.000 0.985 94 V HN 1.240 nan 8.190 nan 0.000 0.454 95 A N 3.514 126.312 122.820 -0.037 0.000 2.332 95 A HA 0.619 4.939 4.320 -0.000 0.000 0.300 95 A C -0.677 176.867 177.584 -0.067 0.000 1.153 95 A CA -0.678 51.329 52.037 -0.050 0.000 0.764 95 A CB 0.535 19.489 19.000 -0.077 0.000 1.174 95 A HN 0.774 nan 8.150 nan 0.000 0.467 96 D N 1.965 122.336 120.400 -0.048 0.000 2.225 96 D HA 0.415 5.055 4.640 -0.000 0.000 0.248 96 D C -0.446 175.821 176.300 -0.055 0.000 1.096 96 D CA 0.148 54.127 54.000 -0.035 0.000 0.863 96 D CB 2.165 42.960 40.800 -0.008 0.000 1.156 96 D HN 0.209 nan 8.370 nan 0.000 0.450 97 V N 1.566 121.444 119.914 -0.060 0.000 2.581 97 V HA 0.505 4.625 4.120 -0.000 0.000 0.303 97 V C 0.046 176.158 176.094 0.029 0.000 1.041 97 V CA -0.383 61.863 62.300 -0.091 0.000 0.907 97 V CB 1.916 33.612 31.823 -0.212 0.000 0.994 97 V HN 0.532 nan 8.190 nan 0.000 0.442 98 S N 4.575 120.300 115.700 0.043 0.000 2.481 98 S HA 0.593 5.063 4.470 -0.000 0.000 0.262 98 S C -0.924 173.728 174.600 0.086 0.000 1.061 98 S CA -0.331 57.930 58.200 0.102 0.000 1.039 98 S CB 0.725 63.966 63.200 0.068 0.000 1.170 98 S HN 0.536 nan 8.310 nan 0.000 0.437 99 I N 1.882 122.528 120.570 0.127 0.000 2.892 99 I HA 0.595 4.765 4.170 -0.000 0.000 0.306 99 I C -0.577 175.627 176.117 0.145 0.000 1.078 99 I CA -0.693 60.687 61.300 0.133 0.000 1.032 99 I CB 2.045 40.156 38.000 0.184 0.000 1.229 99 I HN 0.349 nan 8.210 nan 0.000 0.435 100 E N 3.011 123.286 120.200 0.125 0.000 2.263 100 E HA 0.419 4.769 4.350 -0.000 0.000 0.268 100 E C -2.010 174.661 176.600 0.119 0.000 0.884 100 E CA -0.436 56.035 56.400 0.119 0.000 0.766 100 E CB 2.543 32.291 29.700 0.079 0.000 1.196 100 E HN 0.559 nan 8.360 nan 0.000 0.416 101 D N 0.300 120.780 120.400 0.134 0.000 2.661 101 D HA 0.388 5.028 4.640 -0.000 0.000 0.228 101 D C -0.774 175.592 176.300 0.110 0.000 1.210 101 D CA -0.309 53.763 54.000 0.120 0.000 0.826 101 D CB 1.603 42.490 40.800 0.146 0.000 1.542 101 D HN 0.131 nan 8.370 nan 0.000 0.447 102 S N 0.845 116.598 115.700 0.089 0.000 2.855 102 S HA 0.184 4.654 4.470 -0.000 0.000 0.249 102 S C 0.614 175.265 174.600 0.085 0.000 1.033 102 S CA -0.313 57.935 58.200 0.081 0.000 1.038 102 S CB 0.770 64.007 63.200 0.060 0.000 0.960 102 S HN 0.337 nan 8.310 nan 0.000 0.548 103 V N 1.424 121.396 119.914 0.098 0.000 3.048 103 V HA 0.292 4.412 4.120 -0.000 0.000 0.241 103 V C 0.938 177.136 176.094 0.173 0.000 1.129 103 V CA 0.073 62.449 62.300 0.128 0.000 1.128 103 V CB -0.176 31.692 31.823 0.075 0.000 0.849 103 V HN 0.636 nan 8.190 nan 0.000 0.475 104 I N -0.726 119.917 120.570 0.122 0.000 2.882 104 I HA 0.537 4.707 4.170 -0.000 0.000 0.286 104 I C 0.108 176.295 176.117 0.118 0.000 1.139 104 I CA 0.579 61.950 61.300 0.119 0.000 1.379 104 I CB 0.926 38.970 38.000 0.074 0.000 1.410 104 I HN 0.125 nan 8.210 nan 0.000 0.594 105 S N 3.418 119.177 115.700 0.097 0.000 2.638 105 S HA 0.556 5.026 4.470 -0.000 0.000 0.274 105 S C -0.078 174.525 174.600 0.005 0.000 1.157 105 S CA -0.923 57.319 58.200 0.069 0.000 0.826 105 S CB 1.656 64.911 63.200 0.091 0.000 1.139 105 S HN 0.712 nan 8.310 nan 0.000 0.474 106 L N 1.884 123.108 121.223 0.001 0.000 2.769 106 L HA 0.400 4.740 4.340 -0.000 0.000 0.240 106 L C -0.217 176.649 176.870 -0.007 0.000 1.163 106 L CA -0.023 54.797 54.840 -0.033 0.000 0.962 106 L CB 0.168 42.221 42.059 -0.010 0.000 1.258 106 L HN 0.437 nan 8.230 nan 0.000 0.513 107 S N -0.731 114.979 115.700 0.016 0.000 2.556 107 S HA 0.824 5.293 4.470 -0.000 0.000 0.271 107 S C 0.042 174.662 174.600 0.033 0.000 1.135 107 S CA -0.142 58.069 58.200 0.019 0.000 0.858 107 S CB 2.571 65.781 63.200 0.018 0.000 1.114 107 S HN 0.402 nan 8.310 nan 0.000 0.468 108 G N 1.677 110.495 108.800 0.030 0.000 2.587 108 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 108 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 108 G C -0.360 174.584 174.900 0.073 0.000 1.327 108 G CA 0.214 45.335 45.100 0.034 0.000 0.898 108 G HN 0.637 nan 8.290 nan 0.000 0.551 109 D N -0.557 119.895 120.400 0.087 0.000 2.317 109 D HA 0.092 4.732 4.640 -0.000 0.000 0.211 109 D C 1.771 178.271 176.300 0.332 0.000 0.966 109 D CA 0.943 55.042 54.000 0.165 0.000 0.876 109 D CB -0.129 40.755 40.800 0.139 0.000 0.927 109 D HN 0.546 nan 8.370 nan 0.000 0.519 110 H N -0.821 118.318 119.070 0.114 0.000 2.526 110 H HA 0.192 4.748 4.556 -0.000 0.000 0.274 110 H C 0.430 175.895 175.328 0.229 0.000 0.999 110 H CA -0.433 55.732 56.048 0.195 0.000 1.157 110 H CB 0.458 30.270 29.762 0.083 0.000 1.407 110 H HN -0.092 nan 8.280 nan 0.000 0.568 111 S N 1.399 117.217 115.700 0.196 0.000 2.642 111 S HA -0.068 4.402 4.470 -0.000 0.000 0.308 111 S C 1.476 176.005 174.600 -0.118 0.000 1.255 111 S CA -0.190 58.028 58.200 0.029 0.000 1.057 111 S CB -0.010 63.185 63.200 -0.008 0.000 0.785 111 S HN 0.487 nan 8.310 nan 0.000 0.500 112 I N 3.297 123.751 120.570 -0.194 0.000 3.883 112 I HA 0.337 4.507 4.170 -0.000 0.000 0.326 112 I C -0.035 175.886 176.117 -0.326 0.000 1.283 112 I CA -0.487 60.602 61.300 -0.352 0.000 1.161 112 I CB 0.014 37.779 38.000 -0.392 0.000 1.012 112 I HN 0.353 nan 8.210 nan 0.000 0.421 113 I N 3.739 124.169 120.570 -0.233 0.000 2.598 113 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 113 I C 1.503 177.530 176.117 -0.151 0.000 1.140 113 I CA 1.033 62.232 61.300 -0.168 0.000 1.420 113 I CB -0.244 37.692 38.000 -0.107 0.000 1.387 113 I HN 0.605 nan 8.210 nan 0.000 0.553 114 G N 6.062 114.789 108.800 -0.122 0.000 2.143 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 114 G C 0.592 175.425 174.900 -0.112 0.000 0.981 114 G CA -0.153 44.893 45.100 -0.090 0.000 0.665 114 G HN 0.589 nan 8.290 nan 0.000 0.528 115 R N -0.840 119.556 120.500 -0.173 0.000 2.981 115 R HA 0.740 5.080 4.340 -0.000 0.000 0.228 115 R C -0.559 175.667 176.300 -0.123 0.000 1.421 115 R CA -0.321 55.658 56.100 -0.201 0.000 1.073 115 R CB 0.756 30.822 30.300 -0.390 0.000 1.568 115 R HN 0.128 nan 8.270 nan 0.000 0.514 116 T N 1.595 116.096 114.554 -0.088 0.000 2.812 116 T HA 0.303 4.652 4.350 -0.000 0.000 0.282 116 T C -1.001 173.686 174.700 -0.022 0.000 0.990 116 T CA -0.617 61.459 62.100 -0.039 0.000 0.960 116 T CB 1.321 70.179 68.868 -0.016 0.000 0.948 116 T HN 0.130 nan 8.240 nan 0.000 0.438 117 L N 4.654 125.863 121.223 -0.024 0.000 2.326 117 L HA 0.709 5.049 4.340 -0.000 0.000 0.278 117 L C -0.936 175.908 176.870 -0.044 0.000 1.092 117 L CA -0.181 54.638 54.840 -0.035 0.000 0.810 117 L CB 0.970 43.036 42.059 0.011 0.000 1.153 117 L HN 0.457 nan 8.230 nan 0.000 0.439 118 V N 5.690 125.573 119.914 -0.051 0.000 2.569 118 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 118 V C -0.635 175.443 176.094 -0.026 0.000 1.044 118 V CA -0.784 61.442 62.300 -0.123 0.000 0.874 118 V CB 1.928 33.542 31.823 -0.349 0.000 1.002 118 V HN 0.560 nan 8.190 nan 0.000 0.424 119 V N 5.456 125.367 119.914 -0.005 0.000 2.439 119 V HA 0.542 4.662 4.120 -0.000 0.000 0.282 119 V C -0.130 175.934 176.094 -0.051 0.000 1.039 119 V CA -0.115 62.253 62.300 0.113 0.000 0.913 119 V CB 1.178 33.053 31.823 0.086 0.000 0.983 119 V HN 0.876 nan 8.190 nan 0.000 0.460 120 H N 3.573 122.713 119.070 0.117 0.000 2.517 120 H HA 0.279 4.835 4.556 -0.000 0.000 0.346 120 H C 0.680 176.113 175.328 0.175 0.000 1.222 120 H CA 0.115 56.247 56.048 0.140 0.000 1.314 120 H CB 1.900 31.778 29.762 0.195 0.000 1.609 120 H HN 0.847 nan 8.280 nan 0.000 0.571 121 E N 1.116 121.504 120.200 0.313 0.000 2.031 121 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 121 E C -0.285 176.522 176.600 0.345 0.000 0.994 121 E CA 1.214 57.765 56.400 0.253 0.000 0.800 121 E CB 0.352 30.157 29.700 0.175 0.000 0.752 121 E HN 0.398 nan 8.360 nan 0.000 0.447 122 K N -0.511 120.044 120.400 0.259 0.000 2.306 122 K HA 0.532 4.852 4.320 -0.000 0.000 0.236 122 K C -0.897 175.769 176.600 0.110 0.000 1.013 122 K CA -0.612 55.756 56.287 0.135 0.000 0.857 122 K CB 1.738 34.293 32.500 0.092 0.000 1.214 122 K HN 0.087 nan 8.250 nan 0.000 0.449 123 A N 1.427 124.256 122.820 0.015 0.000 2.540 123 A HA -0.033 4.287 4.320 -0.000 0.000 0.239 123 A C -0.169 177.460 177.584 0.074 0.000 1.061 123 A CA 0.198 52.247 52.037 0.020 0.000 0.758 123 A CB -0.112 18.878 19.000 -0.016 0.000 0.991 123 A HN 0.654 nan 8.150 nan 0.000 0.502 124 D N 1.070 121.540 120.400 0.117 0.000 2.350 124 D HA 0.187 4.827 4.640 -0.000 0.000 0.249 124 D C 0.371 176.751 176.300 0.134 0.000 1.119 124 D CA -0.108 53.999 54.000 0.178 0.000 0.886 124 D CB 1.012 42.003 40.800 0.318 0.000 1.195 124 D HN 0.552 nan 8.370 nan 0.000 0.437 125 D N 3.562 124.039 120.400 0.127 0.000 2.336 125 D HA -0.020 4.620 4.640 -0.000 0.000 0.228 125 D C 1.169 177.525 176.300 0.094 0.000 1.120 125 D CA -0.195 53.858 54.000 0.088 0.000 0.839 125 D CB -0.637 40.202 40.800 0.064 0.000 0.932 125 D HN 0.529 nan 8.370 nan 0.000 0.509 126 L N -0.952 120.350 121.223 0.131 0.000 4.269 126 L HA -0.310 4.030 4.340 -0.000 0.000 0.431 126 L C 1.523 178.375 176.870 -0.030 0.000 1.139 126 L CA 0.538 55.395 54.840 0.029 0.000 0.982 126 L CB -1.950 40.113 42.059 0.005 0.000 1.915 126 L HN 0.495 nan 8.230 nan 0.000 1.015 127 G N -0.811 108.044 108.800 0.092 0.000 2.217 127 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.246 127 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.246 127 G C 0.624 175.537 174.900 0.023 0.000 0.990 127 G CA 0.502 45.638 45.100 0.061 0.000 0.627 127 G HN 0.449 nan 8.290 nan 0.000 0.522 128 K N 0.699 121.108 120.400 0.016 0.000 2.446 128 K HA 0.368 4.688 4.320 -0.000 0.000 0.203 128 K C 2.158 178.767 176.600 0.015 0.000 1.027 128 K CA 0.424 56.716 56.287 0.008 0.000 1.166 128 K CB 0.269 32.769 32.500 -0.001 0.000 0.869 128 K HN 0.302 nan 8.250 nan 0.000 0.504 129 G N 0.808 109.624 108.800 0.026 0.000 2.572 129 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 129 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 129 G C 0.685 175.595 174.900 0.016 0.000 1.133 129 G CA 0.285 45.398 45.100 0.023 0.000 0.791 129 G HN 0.370 nan 8.290 nan 0.000 0.538 130 G N 0.289 109.098 108.800 0.014 0.000 2.587 130 G HA2 0.134 4.094 3.960 -0.000 0.000 0.274 130 G HA3 0.134 4.094 3.960 -0.000 0.000 0.274 130 G C -0.390 174.515 174.900 0.008 0.000 1.046 130 G CA 0.191 45.297 45.100 0.009 0.000 1.308 130 G HN 1.493 nan 8.290 nan 0.000 0.529 131 N N -1.536 117.169 118.700 0.008 0.000 4.046 131 N HA 0.170 4.910 4.740 -0.000 0.000 0.217 131 N C 0.503 176.015 175.510 0.004 0.000 1.317 131 N CA -0.099 52.954 53.050 0.005 0.000 0.871 131 N CB 0.364 38.854 38.487 0.004 0.000 1.461 131 N HN 0.241 nan 8.380 nan 0.000 0.489 132 E N -0.206 119.995 120.200 0.002 0.000 2.086 132 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 132 E C 0.513 177.111 176.600 -0.003 0.000 1.012 132 E CA 1.672 58.072 56.400 0.001 0.000 0.812 132 E CB 0.039 29.739 29.700 -0.001 0.000 0.743 132 E HN 0.548 nan 8.360 nan 0.000 0.453 133 E N 0.426 120.620 120.200 -0.009 0.000 2.049 133 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 133 E C 2.111 178.695 176.600 -0.027 0.000 1.007 133 E CA 1.204 57.590 56.400 -0.023 0.000 0.809 133 E CB -0.697 28.990 29.700 -0.020 0.000 0.749 133 E HN 0.188 nan 8.360 nan 0.000 0.450 134 S N 0.080 115.779 115.700 -0.002 0.000 2.387 134 S HA -0.171 4.299 4.470 -0.000 0.000 0.230 134 S C 1.986 176.624 174.600 0.062 0.000 1.035 134 S CA 2.279 60.495 58.200 0.027 0.000 1.014 134 S CB -0.284 62.935 63.200 0.033 0.000 0.836 134 S HN 0.489 nan 8.310 nan 0.000 0.466 135 T N -2.131 112.446 114.554 0.039 0.000 3.065 135 T HA 0.282 4.632 4.350 -0.000 0.000 0.252 135 T C 1.513 176.258 174.700 0.075 0.000 1.099 135 T CA 0.169 62.301 62.100 0.054 0.000 1.063 135 T CB 0.038 68.919 68.868 0.023 0.000 0.948 135 T HN 0.342 nan 8.240 nan 0.000 0.506 136 K N 1.377 121.794 120.400 0.028 0.000 2.056 136 K HA 0.075 4.395 4.320 -0.000 0.000 0.205 136 K C 2.230 178.774 176.600 -0.094 0.000 1.035 136 K CA 1.511 57.808 56.287 0.017 0.000 0.955 136 K CB 0.095 32.569 32.500 -0.043 0.000 0.769 136 K HN 0.462 nan 8.250 nan 0.000 0.447 137 T N -3.468 110.911 114.554 -0.293 0.000 3.043 137 T HA 0.226 4.576 4.350 -0.000 0.000 0.272 137 T C 1.085 175.407 174.700 -0.630 0.000 0.990 137 T CA 0.238 62.006 62.100 -0.554 0.000 0.897 137 T CB 1.004 69.639 68.868 -0.388 0.000 1.111 137 T HN 0.345 nan 8.240 nan 0.000 0.529 138 G N 2.865 111.360 108.800 -0.508 0.000 2.225 138 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.267 138 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.267 138 G C 0.355 175.232 174.900 -0.039 0.000 1.024 138 G CA 0.136 45.149 45.100 -0.145 0.000 0.784 138 G HN 0.623 nan 8.290 nan 0.000 0.507 139 N N -2.537 116.125 118.700 -0.063 0.000 2.721 139 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 139 N C 1.396 176.913 175.510 0.011 0.000 1.072 139 N CA 1.600 54.641 53.050 -0.015 0.000 0.710 139 N CB -1.347 37.146 38.487 0.010 0.000 0.993 139 N HN 1.518 nan 8.380 nan 0.000 0.547 140 A N -0.425 122.384 122.820 -0.018 0.000 2.208 140 A HA 0.450 4.770 4.320 -0.000 0.000 0.209 140 A C 1.618 179.272 177.584 0.116 0.000 1.161 140 A CA 1.596 53.641 52.037 0.012 0.000 0.782 140 A CB -0.156 18.758 19.000 -0.145 0.000 0.816 140 A HN 1.201 nan 8.150 nan 0.000 0.477 141 G N -0.650 108.218 108.800 0.113 0.000 2.539 141 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.256 141 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.256 141 G C 0.176 175.238 174.900 0.269 0.000 1.233 141 G CA -0.160 45.036 45.100 0.160 0.000 0.936 141 G HN 0.952 nan 8.290 nan 0.000 0.571 142 S N 0.896 116.712 115.700 0.194 0.000 2.572 142 S HA 0.397 4.867 4.470 -0.000 0.000 0.279 142 S C 0.838 175.511 174.600 0.121 0.000 1.341 142 S CA -0.144 58.141 58.200 0.141 0.000 1.043 142 S CB 0.613 63.857 63.200 0.073 0.000 0.887 142 S HN 0.646 nan 8.310 nan 0.000 0.516 143 R N 2.162 122.648 120.500 -0.024 0.000 2.242 143 R HA 0.194 4.534 4.340 -0.000 0.000 0.334 143 R C 0.496 176.706 176.300 -0.150 0.000 1.071 143 R CA -0.178 55.755 56.100 -0.280 0.000 0.922 143 R CB 0.057 30.195 30.300 -0.269 0.000 1.023 143 R HN 0.611 nan 8.270 nan 0.000 0.458 144 L N 1.594 122.738 121.223 -0.132 0.000 2.168 144 L HA 0.173 4.513 4.340 -0.000 0.000 0.203 144 L C 0.885 177.706 176.870 -0.082 0.000 1.078 144 L CA 0.659 55.453 54.840 -0.077 0.000 0.780 144 L CB 0.099 42.115 42.059 -0.072 0.000 0.939 144 L HN 0.627 nan 8.230 nan 0.000 0.451 145 A N -1.098 121.664 122.820 -0.098 0.000 2.556 145 A HA 0.672 4.992 4.320 -0.000 0.000 0.294 145 A C -1.197 176.333 177.584 -0.089 0.000 1.091 145 A CA -0.503 51.488 52.037 -0.077 0.000 0.704 145 A CB 1.527 20.492 19.000 -0.058 0.000 1.300 145 A HN 0.279 nan 8.150 nan 0.000 0.406 146 c N -1.145 117.413 118.600 -0.071 0.000 3.312 146 c HA 1.013 5.583 4.570 -0.000 0.000 0.332 146 c C -0.068 173.997 174.090 -0.042 0.000 1.340 146 c CA -0.018 56.267 56.329 -0.073 0.000 1.265 146 c CB 1.179 43.616 42.510 -0.122 0.000 1.563 146 c HN 2.331 nan 8.230 nan 0.000 0.471 147 G N 0.370 109.153 108.800 -0.028 0.000 2.742 147 G HA2 0.614 4.574 3.960 -0.000 0.000 0.296 147 G HA3 0.614 4.574 3.960 -0.000 0.000 0.296 147 G C -1.518 173.374 174.900 -0.012 0.000 1.436 147 G CA -0.506 44.585 45.100 -0.015 0.000 0.928 147 G HN 1.263 nan 8.290 nan 0.000 0.520 148 V N 1.901 121.807 119.914 -0.014 0.000 2.614 148 V HA 0.237 4.357 4.120 -0.000 0.000 0.291 148 V C 0.589 176.670 176.094 -0.021 0.000 1.049 148 V CA -0.119 62.167 62.300 -0.023 0.000 1.038 148 V CB 1.110 32.922 31.823 -0.019 0.000 0.980 148 V HN 0.529 nan 8.190 nan 0.000 0.481 149 I N 4.408 124.950 120.570 -0.047 0.000 2.371 149 I HA 0.510 4.680 4.170 -0.000 0.000 0.290 149 I C 0.868 176.954 176.117 -0.051 0.000 1.028 149 I CA 0.507 61.779 61.300 -0.047 0.000 1.345 149 I CB 0.941 38.846 38.000 -0.158 0.000 1.407 149 I HN 0.739 nan 8.210 nan 0.000 0.501 150 G N 6.396 115.184 108.800 -0.020 0.000 2.569 150 G HA2 0.664 4.624 3.960 -0.000 0.000 0.300 150 G HA3 0.664 4.624 3.960 -0.000 0.000 0.300 150 G C -0.531 174.364 174.900 -0.009 0.000 1.269 150 G CA -0.826 44.261 45.100 -0.020 0.000 0.959 150 G HN 0.434 nan 8.290 nan 0.000 0.478 151 I N 0.651 121.215 120.570 -0.009 0.000 2.754 151 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 151 I C 0.792 176.915 176.117 0.011 0.000 1.166 151 I CA 0.139 61.440 61.300 0.001 0.000 1.417 151 I CB 1.181 39.181 38.000 -0.000 0.000 1.382 151 I HN 0.574 nan 8.210 nan 0.000 0.588 152 A N 5.869 128.702 122.820 0.022 0.000 2.566 152 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 152 A C -0.798 176.807 177.584 0.035 0.000 1.112 152 A CA -0.658 51.394 52.037 0.025 0.000 0.707 152 A CB 1.987 21.002 19.000 0.025 0.000 1.302 152 A HN 0.706 nan 8.150 nan 0.000 0.409 153 Q N 0.000 119.822 119.800 0.036 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.827 55.803 0.041 0.000 1.022 153 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481