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 2ppt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMGAKMAESL RLTCLACGQA NKVPSDRLAA GPKCGICGAG LITGKVAGID DATA SEQUENCE PAILARAERD DLPLLVDFWA PWCGPCRQMA PQFQAAAATL AGQVRLAKID DATA SEQUENCE TQAHPAVAGR HRIQGIPAFI LFHKGRELAR AAGARPASEL VGFVRGKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 M N 0.502 120.103 119.600 0.000 0.000 2.762 2 M HA 0.957 5.481 4.480 0.073 0.000 0.306 2 M C 0.639 176.939 176.300 0.001 0.000 1.223 2 M CA -0.568 54.733 55.300 0.000 0.000 0.896 2 M CB 1.543 34.143 32.600 0.000 0.000 1.684 2 M HN 0.515 nan 8.290 nan 0.000 0.491 3 G N 0.699 109.499 108.800 0.001 0.000 2.483 3 G HA2 0.524 4.528 3.960 0.073 0.000 0.248 3 G HA3 0.524 4.528 3.960 0.073 0.000 0.248 3 G C -0.319 174.581 174.900 0.001 0.000 1.248 3 G CA -0.458 44.643 45.100 0.001 0.000 0.838 3 G HN 1.006 nan 8.290 nan 0.000 0.566 4 A N 1.921 124.742 122.820 0.001 0.000 2.386 4 A HA 0.456 4.819 4.320 0.073 0.000 0.248 4 A C 0.639 178.224 177.584 0.001 0.000 1.082 4 A CA -0.324 51.713 52.037 0.001 0.000 0.789 4 A CB 0.412 19.413 19.000 0.001 0.000 1.025 4 A HN 0.645 nan 8.150 nan 0.000 0.490 5 K N 1.687 122.087 120.400 0.001 0.000 2.349 5 K HA 0.229 4.592 4.320 0.073 0.000 0.288 5 K C -0.164 176.437 176.600 0.002 0.000 1.058 5 K CA -0.115 56.173 56.287 0.001 0.000 0.953 5 K CB 0.582 33.083 32.500 0.001 0.000 0.997 5 K HN 0.589 nan 8.250 nan 0.000 0.477 6 M N 1.475 121.076 119.600 0.002 0.000 2.346 6 M HA 0.128 4.652 4.480 0.073 0.000 0.280 6 M C 0.288 176.590 176.300 0.003 0.000 1.075 6 M CA -0.313 54.988 55.300 0.002 0.000 0.989 6 M CB 0.136 32.737 32.600 0.002 0.000 1.447 6 M HN 0.531 nan 8.290 nan 0.000 0.511 7 A N 1.674 124.496 122.820 0.003 0.000 2.520 7 A HA 0.173 4.536 4.320 0.073 0.000 0.245 7 A C 0.213 177.800 177.584 0.005 0.000 1.072 7 A CA 0.034 52.073 52.037 0.004 0.000 0.761 7 A CB -0.103 18.899 19.000 0.003 0.000 1.004 7 A HN 0.447 nan 8.150 nan 0.000 0.499 8 E N 1.063 121.267 120.200 0.006 0.000 2.392 8 E HA 0.360 4.753 4.350 0.073 0.000 0.264 8 E C 0.352 176.957 176.600 0.009 0.000 1.024 8 E CA 0.514 56.919 56.400 0.008 0.000 0.903 8 E CB 0.608 30.315 29.700 0.011 0.000 0.963 8 E HN 0.791 nan 8.360 nan 0.000 0.432 9 S N 2.254 117.960 115.700 0.010 0.000 2.627 9 S HA 0.640 5.153 4.470 0.073 0.000 0.283 9 S C -0.914 173.695 174.600 0.015 0.000 1.127 9 S CA -1.041 57.166 58.200 0.011 0.000 0.863 9 S CB 0.906 64.111 63.200 0.008 0.000 1.121 9 S HN 0.328 nan 8.310 nan 0.000 0.479 10 L N 1.491 122.725 121.223 0.018 0.000 2.341 10 L HA 0.592 4.976 4.340 0.073 0.000 0.278 10 L C 0.420 177.300 176.870 0.018 0.000 1.005 10 L CA -0.961 53.894 54.840 0.024 0.000 0.818 10 L CB 1.495 43.577 42.059 0.038 0.000 1.259 10 L HN 0.697 nan 8.230 nan 0.000 0.418 11 R N 3.160 123.668 120.500 0.013 0.000 2.399 11 R HA 0.268 4.651 4.340 0.073 0.000 0.324 11 R C -1.554 174.755 176.300 0.014 0.000 1.030 11 R CA -0.209 55.896 56.100 0.008 0.000 0.984 11 R CB 0.107 30.407 30.300 -0.001 0.000 0.961 11 R HN 0.406 nan 8.270 nan 0.000 0.433 12 L N 3.797 125.028 121.223 0.013 0.000 2.333 12 L HA 0.294 4.677 4.340 0.073 0.000 0.280 12 L C 0.077 176.952 176.870 0.008 0.000 1.004 12 L CA -0.228 54.621 54.840 0.016 0.000 0.820 12 L CB 2.110 44.179 42.059 0.017 0.000 1.247 12 L HN 0.517 nan 8.230 nan 0.000 0.416 13 T N 1.618 116.175 114.554 0.005 0.000 2.814 13 T HA 0.041 4.435 4.350 0.073 0.000 0.297 13 T C 0.140 174.840 174.700 0.000 0.000 0.956 13 T CA -0.160 61.939 62.100 -0.001 0.000 1.123 13 T CB 0.301 69.163 68.868 -0.009 0.000 0.902 13 T HN 0.697 nan 8.240 nan 0.000 0.528 14 C N 5.918 125.217 119.300 -0.001 0.000 2.651 14 C HA 0.206 4.710 4.460 0.073 0.000 0.410 14 C C 1.798 176.786 174.990 -0.002 0.000 1.372 14 C CA -0.544 58.474 59.018 -0.000 0.000 1.707 14 C CB -1.870 25.870 27.740 -0.000 0.000 2.501 14 C HN 0.968 nan 8.230 nan 0.000 0.598 15 L N 5.171 126.394 121.223 -0.000 0.000 2.552 15 L HA 0.066 4.450 4.340 0.073 0.000 0.227 15 L C 2.399 179.269 176.870 0.001 0.000 1.146 15 L CA 0.995 55.834 54.840 -0.001 0.000 0.858 15 L CB -0.530 41.532 42.059 0.004 0.000 0.969 15 L HN 0.914 nan 8.230 nan 0.000 0.451 16 A N -0.315 122.507 122.820 0.003 0.000 1.911 16 A HA -0.112 4.252 4.320 0.073 0.000 0.212 16 A C 2.103 179.689 177.584 0.004 0.000 1.189 16 A CA 1.101 53.141 52.037 0.005 0.000 0.639 16 A CB -0.404 18.600 19.000 0.007 0.000 0.839 16 A HN 0.607 nan 8.150 nan 0.000 0.449 17 C N -4.095 115.205 119.300 0.001 0.000 3.724 17 C HA 0.591 5.095 4.460 0.073 0.000 0.327 17 C C 1.785 176.773 174.990 -0.004 0.000 1.490 17 C CA 0.346 59.364 59.018 0.000 0.000 1.825 17 C CB 0.050 27.791 27.740 0.001 0.000 2.613 17 C HN 1.652 nan 8.230 nan 0.000 0.692 18 G N 1.134 109.930 108.800 -0.007 0.000 2.205 18 G HA2 -0.309 3.694 3.960 0.073 0.000 0.261 18 G HA3 -0.309 3.694 3.960 0.073 0.000 0.261 18 G C 0.019 174.914 174.900 -0.008 0.000 0.980 18 G CA 0.748 45.842 45.100 -0.010 0.000 0.632 18 G HN 0.926 nan 8.290 nan 0.000 0.533 19 Q N 1.115 120.913 119.800 -0.005 0.000 2.283 19 Q HA 0.542 4.925 4.340 0.073 0.000 0.301 19 Q C 0.643 176.641 176.000 -0.003 0.000 1.063 19 Q CA 0.888 56.689 55.803 -0.003 0.000 0.952 19 Q CB 0.485 29.222 28.738 -0.002 0.000 1.166 19 Q HN 1.302 nan 8.270 nan 0.000 0.381 20 A N 5.700 128.518 122.820 -0.004 0.000 2.451 20 A HA 0.288 4.652 4.320 0.073 0.000 0.266 20 A C -0.367 177.217 177.584 -0.001 0.000 1.119 20 A CA -0.304 51.731 52.037 -0.003 0.000 0.786 20 A CB 0.061 19.059 19.000 -0.004 0.000 1.061 20 A HN 0.869 nan 8.150 nan 0.000 0.503 21 N N 1.695 120.396 118.700 0.001 0.000 2.335 21 N HA 0.358 5.141 4.740 0.073 0.000 0.304 21 N C -1.128 174.385 175.510 0.004 0.000 1.135 21 N CA -0.576 52.475 53.050 0.002 0.000 0.817 21 N CB 2.020 40.509 38.487 0.003 0.000 1.294 21 N HN 0.576 nan 8.380 nan 0.000 0.497 22 K N 1.174 121.576 120.400 0.004 0.000 2.339 22 K HA 0.459 4.823 4.320 0.073 0.000 0.264 22 K C -0.978 175.626 176.600 0.006 0.000 0.986 22 K CA -0.623 55.667 56.287 0.005 0.000 0.866 22 K CB 2.015 34.517 32.500 0.004 0.000 1.103 22 K HN 0.170 nan 8.250 nan 0.000 0.441 23 V N 4.674 124.593 119.914 0.008 0.000 2.384 23 V HA 0.244 4.408 4.120 0.073 0.000 0.287 23 V C -2.274 173.825 176.094 0.008 0.000 1.020 23 V CA -2.537 59.768 62.300 0.008 0.000 0.850 23 V CB 1.355 33.183 31.823 0.009 0.000 0.987 23 V HN 0.613 nan 8.190 nan 0.000 0.436 24 P HA 0.042 nan 4.420 nan 0.000 0.261 24 P C 0.861 178.165 177.300 0.007 0.000 1.173 24 P CA 0.490 63.594 63.100 0.006 0.000 0.760 24 P CB 0.533 32.235 31.700 0.004 0.000 0.783 25 S N 1.841 117.546 115.700 0.009 0.000 2.440 25 S HA -0.167 4.346 4.470 0.073 0.000 0.238 25 S C 1.142 175.745 174.600 0.005 0.000 1.010 25 S CA 1.675 59.880 58.200 0.010 0.000 0.972 25 S CB -0.621 62.586 63.200 0.012 0.000 0.774 25 S HN 0.676 nan 8.310 nan 0.000 0.501 26 D N 0.118 120.520 120.400 0.003 0.000 2.339 26 D HA 0.016 4.700 4.640 0.073 0.000 0.217 26 D C 1.099 177.399 176.300 -0.000 0.000 1.050 26 D CA 0.114 54.114 54.000 0.001 0.000 0.856 26 D CB -0.132 40.669 40.800 0.000 0.000 0.922 26 D HN 0.171 nan 8.370 nan 0.000 0.518 27 R N -0.060 120.441 120.500 0.001 0.000 2.586 27 R HA 0.217 4.600 4.340 0.073 0.000 0.336 27 R C 0.738 177.037 176.300 -0.001 0.000 1.060 27 R CA -0.360 55.740 56.100 -0.001 0.000 1.079 27 R CB 0.269 30.569 30.300 0.000 0.000 1.317 27 R HN 0.047 nan 8.270 nan 0.000 0.568 28 L N 0.395 121.617 121.223 -0.001 0.000 2.187 28 L HA -0.098 4.286 4.340 0.073 0.000 0.213 28 L C 1.973 178.839 176.870 -0.006 0.000 1.100 28 L CA 1.723 56.562 54.840 -0.002 0.000 0.765 28 L CB -0.349 41.709 42.059 -0.002 0.000 0.904 28 L HN 0.168 nan 8.230 nan 0.000 0.437 29 A N -1.838 120.978 122.820 -0.007 0.000 2.348 29 A HA 0.452 4.816 4.320 0.073 0.000 0.224 29 A C 1.976 179.555 177.584 -0.008 0.000 1.227 29 A CA 0.565 52.596 52.037 -0.010 0.000 0.885 29 A CB -0.344 18.649 19.000 -0.011 0.000 0.933 29 A HN 0.220 nan 8.150 nan 0.000 0.506 30 A N -0.623 122.194 122.820 -0.006 0.000 2.302 30 A HA 0.439 4.803 4.320 0.073 0.000 0.219 30 A C 1.484 179.065 177.584 -0.005 0.000 1.243 30 A CA 0.650 52.683 52.037 -0.005 0.000 0.856 30 A CB -1.132 17.866 19.000 -0.004 0.000 0.893 30 A HN 1.719 nan 8.150 nan 0.000 0.491 31 G N 1.066 109.863 108.800 -0.006 0.000 2.350 31 G HA2 -0.202 3.801 3.960 0.073 0.000 0.298 31 G HA3 -0.202 3.801 3.960 0.073 0.000 0.298 31 G C -1.771 173.126 174.900 -0.004 0.000 1.037 31 G CA -0.071 45.026 45.100 -0.006 0.000 1.074 31 G HN 0.523 nan 8.290 nan 0.000 0.511 32 P HA 0.350 nan 4.420 nan 0.000 0.271 32 P C -0.209 177.090 177.300 -0.001 0.000 1.218 32 P CA 0.230 63.329 63.100 -0.001 0.000 0.780 32 P CB 1.138 32.838 31.700 0.000 0.000 0.901 33 K N 1.063 121.463 120.400 -0.000 0.000 2.259 33 K HA 0.271 4.635 4.320 0.073 0.000 0.249 33 K C -0.260 176.340 176.600 0.001 0.000 0.942 33 K CA -0.809 55.478 56.287 -0.000 0.000 0.816 33 K CB 1.561 34.061 32.500 -0.000 0.000 1.155 33 K HN 0.551 nan 8.250 nan 0.000 0.428 34 C N 1.870 121.170 119.300 0.001 0.000 2.634 34 C HA 0.200 4.703 4.460 0.073 0.000 0.418 34 C C 1.978 176.969 174.990 0.001 0.000 1.373 34 C CA 0.310 59.329 59.018 0.001 0.000 1.756 34 C CB -1.038 26.703 27.740 0.001 0.000 2.589 34 C HN 0.934 nan 8.230 nan 0.000 0.602 35 G N 4.917 113.717 108.800 0.001 0.000 2.598 35 G HA2 -0.014 3.990 3.960 0.073 0.000 0.215 35 G HA3 -0.014 3.990 3.960 0.073 0.000 0.215 35 G C 1.132 176.032 174.900 0.001 0.000 1.131 35 G CA 0.536 45.636 45.100 0.001 0.000 0.785 35 G HN 0.766 nan 8.290 nan 0.000 0.539 36 I N 0.484 121.055 120.570 0.001 0.000 2.685 36 I HA 0.050 4.264 4.170 0.073 0.000 0.251 36 I C 2.543 178.661 176.117 0.002 0.000 1.102 36 I CA 0.912 62.213 61.300 0.001 0.000 1.442 36 I CB -0.313 37.688 38.000 0.001 0.000 1.194 36 I HN 0.373 nan 8.210 nan 0.000 0.448 37 C N -0.708 118.594 119.300 0.002 0.000 3.228 37 C HA 0.627 5.131 4.460 0.073 0.000 0.290 37 C C 1.747 176.738 174.990 0.003 0.000 1.301 37 C CA 0.171 59.190 59.018 0.003 0.000 1.703 37 C CB 0.003 27.745 27.740 0.003 0.000 2.141 37 C HN 0.677 nan 8.230 nan 0.000 0.656 38 G N 1.223 110.024 108.800 0.002 0.000 2.199 38 G HA2 0.028 4.031 3.960 0.073 0.000 0.254 38 G HA3 0.028 4.031 3.960 0.073 0.000 0.254 38 G C 0.390 175.291 174.900 0.001 0.000 0.982 38 G CA 0.301 45.402 45.100 0.002 0.000 0.632 38 G HN 1.685 nan 8.290 nan 0.000 0.529 39 A N 0.751 123.572 122.820 0.002 0.000 2.511 39 A HA 0.590 4.954 4.320 0.073 0.000 0.242 39 A C 1.312 178.897 177.584 0.000 0.000 1.069 39 A CA 1.008 53.046 52.037 0.002 0.000 0.763 39 A CB 0.208 19.209 19.000 0.003 0.000 1.001 39 A HN 1.896 nan 8.150 nan 0.000 0.498 40 G N 0.877 109.676 108.800 -0.001 0.000 2.305 40 G HA2 0.337 4.340 3.960 0.073 0.000 0.243 40 G HA3 0.337 4.340 3.960 0.073 0.000 0.243 40 G C 0.628 175.527 174.900 -0.002 0.000 1.288 40 G CA -0.381 44.717 45.100 -0.002 0.000 0.901 40 G HN 0.729 nan 8.290 nan 0.000 0.516 41 L N 1.864 123.087 121.223 -0.001 0.000 2.307 41 L HA 0.280 4.663 4.340 0.073 0.000 0.211 41 L C 0.859 177.728 176.870 -0.001 0.000 1.099 41 L CA 0.701 55.541 54.840 0.001 0.000 0.816 41 L CB 0.027 42.088 42.059 0.003 0.000 0.952 41 L HN 0.453 nan 8.230 nan 0.000 0.455 42 I N -0.414 120.154 120.570 -0.005 0.000 2.796 42 I HA 0.075 4.289 4.170 0.073 0.000 0.279 42 I C 0.792 176.900 176.117 -0.015 0.000 1.289 42 I CA 0.007 61.302 61.300 -0.009 0.000 1.021 42 I CB 1.150 39.145 38.000 -0.007 0.000 1.414 42 I HN -0.020 nan 8.210 nan 0.000 0.562 43 T N -1.549 112.994 114.554 -0.019 0.000 3.044 43 T HA 0.173 4.567 4.350 0.073 0.000 0.250 43 T C 1.582 176.262 174.700 -0.033 0.000 1.081 43 T CA 0.578 62.665 62.100 -0.022 0.000 1.040 43 T CB 0.569 69.426 68.868 -0.019 0.000 0.962 43 T HN 0.714 nan 8.240 nan 0.000 0.506 44 G N 1.572 110.346 108.800 -0.042 0.000 2.155 44 G HA2 -0.260 3.743 3.960 0.073 0.000 0.257 44 G HA3 -0.260 3.743 3.960 0.073 0.000 0.257 44 G C -0.017 174.839 174.900 -0.074 0.000 0.983 44 G CA 0.608 45.671 45.100 -0.061 0.000 0.676 44 G HN 0.677 nan 8.290 nan 0.000 0.528 45 K N -1.037 119.326 120.400 -0.062 0.000 2.280 45 K HA 0.706 5.069 4.320 0.073 0.000 0.234 45 K C -0.178 176.383 176.600 -0.065 0.000 1.028 45 K CA -0.950 55.300 56.287 -0.062 0.000 0.882 45 K CB 2.241 34.719 32.500 -0.037 0.000 1.194 45 K HN 0.005 nan 8.250 nan 0.000 0.458 46 V N 1.560 121.444 119.914 -0.049 0.000 2.370 46 V HA 0.357 4.521 4.120 0.073 0.000 0.279 46 V C -0.309 175.798 176.094 0.023 0.000 1.029 46 V CA -0.782 61.514 62.300 -0.007 0.000 0.870 46 V CB 0.976 32.828 31.823 0.048 0.000 0.984 46 V HN 0.827 nan 8.190 nan 0.000 0.451 47 A N 3.801 126.644 122.820 0.038 0.000 2.301 47 A HA 0.756 5.119 4.320 0.073 0.000 0.312 47 A C 0.580 178.199 177.584 0.058 0.000 1.182 47 A CA -0.131 51.928 52.037 0.038 0.000 0.826 47 A CB 0.939 19.955 19.000 0.026 0.000 1.134 47 A HN 1.027 nan 8.150 nan 0.000 0.501 48 G N 1.858 110.698 108.800 0.066 0.000 2.356 48 G HA2 0.518 4.521 3.960 0.073 0.000 0.300 48 G HA3 0.518 4.521 3.960 0.073 0.000 0.300 48 G C 0.015 174.965 174.900 0.084 0.000 1.107 48 G CA -0.280 44.885 45.100 0.109 0.000 0.960 48 G HN 1.017 nan 8.290 nan 0.000 0.418 49 I N -0.193 120.409 120.570 0.053 0.000 3.023 49 I HA 0.831 5.044 4.170 0.073 0.000 0.312 49 I C -0.671 175.405 176.117 -0.069 0.000 1.056 49 I CA -1.404 59.893 61.300 -0.005 0.000 1.033 49 I CB 2.536 40.514 38.000 -0.036 0.000 1.233 49 I HN 0.416 nan 8.210 nan 0.000 0.462 50 D N 1.198 121.512 120.400 -0.143 0.000 2.392 50 D HA 0.512 5.195 4.640 0.073 0.000 0.246 50 D C -2.377 173.730 176.300 -0.323 0.000 1.013 50 D CA -2.312 51.461 54.000 -0.379 0.000 0.993 50 D CB 1.050 41.707 40.800 -0.238 0.000 1.219 50 D HN 0.234 nan 8.370 nan 0.000 0.538 51 P HA -0.049 nan 4.420 nan 0.000 0.218 51 P C 1.096 178.344 177.300 -0.087 0.000 1.148 51 P CA 2.158 65.157 63.100 -0.169 0.000 0.822 51 P CB 0.011 31.642 31.700 -0.114 0.000 0.784 52 A N -0.517 122.251 122.820 -0.087 0.000 1.898 52 A HA -0.144 4.220 4.320 0.073 0.000 0.216 52 A C 2.043 179.597 177.584 -0.050 0.000 1.181 52 A CA 1.305 53.313 52.037 -0.049 0.000 0.620 52 A CB -1.385 17.594 19.000 -0.035 0.000 0.819 52 A HN 0.014 nan 8.150 nan 0.000 0.442 53 I N -0.336 120.196 120.570 -0.062 0.000 2.252 53 I HA -0.178 4.035 4.170 0.073 0.000 0.245 53 I C 2.415 178.491 176.117 -0.068 0.000 1.102 53 I CA 1.079 62.346 61.300 -0.055 0.000 1.385 53 I CB -1.411 36.559 38.000 -0.050 0.000 1.064 53 I HN 0.376 nan 8.210 nan 0.000 0.414 54 L N 1.695 122.866 121.223 -0.087 0.000 2.013 54 L HA -0.178 4.205 4.340 0.073 0.000 0.212 54 L C 2.571 179.373 176.870 -0.113 0.000 1.073 54 L CA 2.403 57.177 54.840 -0.111 0.000 0.753 54 L CB -0.911 41.080 42.059 -0.112 0.000 0.890 54 L HN 0.197 nan 8.230 nan 0.000 0.432 55 A N -0.661 122.124 122.820 -0.059 0.000 1.940 55 A HA -0.223 4.140 4.320 0.073 0.000 0.219 55 A C 2.436 179.981 177.584 -0.065 0.000 1.176 55 A CA 1.907 53.914 52.037 -0.049 0.000 0.631 55 A CB -0.546 18.442 19.000 -0.020 0.000 0.814 55 A HN 0.554 nan 8.150 nan 0.000 0.446 56 R N -0.882 119.584 120.500 -0.056 0.000 2.062 56 R HA 0.029 4.412 4.340 0.073 0.000 0.229 56 R C 2.493 178.761 176.300 -0.053 0.000 1.128 56 R CA 1.074 57.147 56.100 -0.045 0.000 0.960 56 R CB -0.399 29.881 30.300 -0.033 0.000 0.855 56 R HN 0.485 nan 8.270 nan 0.000 0.432 57 A N 1.280 124.061 122.820 -0.066 0.000 2.015 57 A HA -0.167 4.196 4.320 0.073 0.000 0.219 57 A C 1.752 179.294 177.584 -0.069 0.000 1.163 57 A CA 1.205 53.210 52.037 -0.053 0.000 0.646 57 A CB -0.292 18.679 19.000 -0.048 0.000 0.806 57 A HN 0.317 nan 8.150 nan 0.000 0.448 58 E N -0.372 119.726 120.200 -0.170 0.000 2.267 58 E HA -0.167 4.226 4.350 0.073 0.000 0.197 58 E C 1.632 178.211 176.600 -0.036 0.000 0.998 58 E CA 0.860 57.118 56.400 -0.236 0.000 0.830 58 E CB -0.098 29.337 29.700 -0.441 0.000 0.751 58 E HN 0.575 nan 8.360 nan 0.000 0.491 59 R N 0.949 121.428 120.500 -0.035 0.000 2.317 59 R HA 0.068 4.452 4.340 0.073 0.000 0.208 59 R C -0.205 176.082 176.300 -0.022 0.000 0.914 59 R CA -0.086 56.002 56.100 -0.019 0.000 1.060 59 R CB 0.221 30.506 30.300 -0.024 0.000 1.015 59 R HN 0.054 nan 8.270 nan 0.000 0.498 60 D N 1.022 121.424 120.400 0.004 0.000 2.357 60 D HA -0.012 4.672 4.640 0.073 0.000 0.242 60 D C 0.711 177.014 176.300 0.004 0.000 1.153 60 D CA 0.110 54.120 54.000 0.016 0.000 0.918 60 D CB 0.760 41.590 40.800 0.050 0.000 1.181 60 D HN -0.097 nan 8.370 nan 0.000 0.435 61 D N 0.013 120.423 120.400 0.016 0.000 2.277 61 D HA -0.028 4.656 4.640 0.073 0.000 0.208 61 D C 0.491 176.930 176.300 0.233 0.000 0.962 61 D CA 0.341 54.364 54.000 0.039 0.000 0.865 61 D CB 0.201 41.021 40.800 0.034 0.000 0.939 61 D HN 0.120 nan 8.370 nan 0.000 0.510 62 L N 1.192 122.524 121.223 0.182 0.000 2.289 62 L HA 0.358 4.741 4.340 0.073 0.000 0.285 62 L C -2.447 174.557 176.870 0.223 0.000 1.049 62 L CA -1.985 52.959 54.840 0.174 0.000 0.804 62 L CB 1.367 43.478 42.059 0.085 0.000 1.195 62 L HN -0.318 nan 8.230 nan 0.000 0.428 63 P HA 0.089 nan 4.420 nan 0.000 0.265 63 P C -1.374 176.019 177.300 0.155 0.000 1.193 63 P CA -0.013 63.179 63.100 0.154 0.000 0.765 63 P CB 0.529 32.204 31.700 -0.041 0.000 0.823 64 L N 4.775 126.137 121.223 0.232 0.000 2.313 64 L HA 0.560 4.944 4.340 0.073 0.000 0.283 64 L C -1.304 175.753 176.870 0.311 0.000 1.013 64 L CA -0.702 54.282 54.840 0.241 0.000 0.816 64 L CB 1.305 43.513 42.059 0.248 0.000 1.236 64 L HN 0.142 nan 8.230 nan 0.000 0.419 65 L N 6.420 127.798 121.223 0.259 0.000 2.305 65 L HA 0.693 5.077 4.340 0.073 0.000 0.284 65 L C -1.225 175.911 176.870 0.444 0.000 1.013 65 L CA -0.220 54.817 54.840 0.328 0.000 0.819 65 L CB 1.683 43.899 42.059 0.261 0.000 1.227 65 L HN 0.416 nan 8.230 nan 0.000 0.417 66 V N 3.991 124.167 119.914 0.437 0.000 2.448 66 V HA 0.374 4.538 4.120 0.073 0.000 0.295 66 V C -0.673 175.488 176.094 0.112 0.000 1.025 66 V CA -0.706 61.738 62.300 0.240 0.000 0.859 66 V CB 1.615 33.466 31.823 0.047 0.000 0.988 66 V HN 0.694 nan 8.190 nan 0.000 0.431 67 D N 4.098 124.377 120.400 -0.200 0.000 2.380 67 D HA 0.291 4.974 4.640 0.073 0.000 0.230 67 D C -0.671 175.455 176.300 -0.290 0.000 1.154 67 D CA -0.260 53.453 54.000 -0.479 0.000 0.859 67 D CB 0.398 40.487 40.800 -1.184 0.000 1.045 67 D HN 0.287 nan 8.370 nan 0.000 0.495 68 F N 5.277 125.122 119.950 -0.176 0.000 2.421 68 F HA 0.319 4.887 4.527 0.068 0.000 0.358 68 F C 0.449 176.204 175.800 -0.075 0.000 1.115 68 F CA -0.541 57.415 58.000 -0.073 0.000 1.160 68 F CB 0.456 39.392 39.000 -0.106 0.000 1.123 68 F HN 0.277 nan 8.300 nan 0.000 0.508 69 W N 2.550 123.755 121.300 -0.158 0.000 3.032 69 W HA 0.892 5.587 4.660 0.060 0.000 0.341 69 W C -2.016 174.351 176.519 -0.253 0.000 1.202 69 W CA -2.046 55.150 57.345 -0.249 0.000 1.132 69 W CB 1.420 30.719 29.460 -0.268 0.000 1.465 69 W HN 0.584 nan 8.180 nan 0.000 0.576 70 A N 2.381 124.834 122.820 -0.611 0.000 2.488 70 A HA 0.607 4.971 4.320 0.073 0.000 0.298 70 A C -2.008 175.064 177.584 -0.853 0.000 1.044 70 A CA -1.245 50.169 52.037 -1.038 0.000 0.693 70 A CB 1.947 20.324 19.000 -1.038 0.000 1.272 70 A HN 0.342 nan 8.150 nan 0.000 0.402 71 P HA -0.102 nan 4.420 nan 0.000 0.223 71 P C 1.217 178.476 177.300 -0.069 0.000 1.151 71 P CA 1.056 64.074 63.100 -0.137 0.000 0.787 71 P CB -0.109 31.564 31.700 -0.045 0.000 0.788 72 W N -0.504 120.780 121.300 -0.027 0.000 2.825 72 W HA 0.121 4.781 4.660 -0.001 0.000 0.243 72 W C 0.110 176.639 176.519 0.017 0.000 1.293 72 W CA -0.427 56.914 57.345 -0.006 0.000 1.403 72 W CB -1.325 28.115 29.460 -0.033 0.000 1.134 72 W HN -0.073 nan 8.180 nan 0.000 0.666 73 C N 3.541 122.632 119.300 -0.349 0.000 2.246 73 C HA 0.588 5.092 4.460 0.073 0.000 0.329 73 C C 2.191 177.145 174.990 -0.060 0.000 1.221 73 C CA 0.326 59.185 59.018 -0.264 0.000 1.697 73 C CB 0.016 27.289 27.740 -0.777 0.000 2.312 73 C HN 0.473 nan 8.230 nan 0.000 0.509 74 G N 6.749 115.576 108.800 0.045 0.000 2.529 74 G HA2 -0.165 3.838 3.960 0.073 0.000 0.219 74 G HA3 -0.165 3.838 3.960 0.073 0.000 0.219 74 G C -0.645 174.269 174.900 0.022 0.000 1.177 74 G CA 1.378 46.505 45.100 0.045 0.000 0.773 74 G HN 0.653 nan 8.290 nan 0.000 0.573 75 P HA -0.063 nan 4.420 nan 0.000 0.216 75 P C 1.943 179.244 177.300 0.001 0.000 1.150 75 P CA 1.093 64.199 63.100 0.010 0.000 0.843 75 P CB -0.152 31.552 31.700 0.006 0.000 0.787 76 C N -1.027 118.258 119.300 -0.025 0.000 2.432 76 C HA -0.089 4.415 4.460 0.073 0.000 0.277 76 C C 2.678 177.674 174.990 0.010 0.000 1.249 76 C CA 0.721 59.740 59.018 0.003 0.000 1.725 76 C CB -1.462 26.308 27.740 0.050 0.000 2.028 76 C HN 0.264 nan 8.230 nan 0.000 0.477 77 R N 0.371 120.891 120.500 0.034 0.000 2.081 77 R HA -0.159 4.224 4.340 0.073 0.000 0.235 77 R C 2.323 178.616 176.300 -0.011 0.000 1.131 77 R CA 1.325 57.437 56.100 0.020 0.000 0.960 77 R CB -0.413 29.918 30.300 0.051 0.000 0.856 77 R HN 0.684 nan 8.270 nan 0.000 0.436 78 Q N -0.116 119.687 119.800 0.005 0.000 2.167 78 Q HA -0.140 4.243 4.340 0.073 0.000 0.202 78 Q C 2.001 178.005 176.000 0.007 0.000 0.970 78 Q CA 1.114 56.921 55.803 0.007 0.000 0.855 78 Q CB -0.063 28.686 28.738 0.017 0.000 0.911 78 Q HN 0.171 nan 8.270 nan 0.000 0.438 79 M N 0.529 120.137 119.600 0.013 0.000 2.319 79 M HA -0.022 4.502 4.480 0.073 0.000 0.265 79 M C 1.866 178.181 176.300 0.026 0.000 1.068 79 M CA 1.087 56.416 55.300 0.048 0.000 1.118 79 M CB -0.323 32.343 32.600 0.109 0.000 1.395 79 M HN 0.149 nan 8.290 nan 0.000 0.435 80 A N 1.553 124.335 122.820 -0.064 0.000 1.873 80 A HA -0.142 4.221 4.320 0.073 0.000 0.218 80 A C -0.210 177.365 177.584 -0.015 0.000 1.193 80 A CA 2.077 54.044 52.037 -0.116 0.000 0.629 80 A CB -2.425 16.428 19.000 -0.245 0.000 0.826 80 A HN 0.505 nan 8.150 nan 0.000 0.447 81 P HA -0.170 nan 4.420 nan 0.000 0.218 81 P C 1.043 178.347 177.300 0.007 0.000 1.149 81 P CA 1.152 64.246 63.100 -0.010 0.000 0.817 81 P CB -0.168 31.523 31.700 -0.016 0.000 0.785 82 Q N -1.004 118.812 119.800 0.028 0.000 2.084 82 Q HA -0.128 4.255 4.340 0.073 0.000 0.202 82 Q C 2.136 178.165 176.000 0.050 0.000 0.978 82 Q CA 1.111 56.930 55.803 0.026 0.000 0.844 82 Q CB -1.189 27.566 28.738 0.029 0.000 0.898 82 Q HN 0.269 nan 8.270 nan 0.000 0.426 83 F N 2.014 121.921 119.950 -0.073 0.000 2.171 83 F HA -0.167 4.408 4.527 0.081 0.000 0.300 83 F C 2.228 177.985 175.800 -0.071 0.000 1.090 83 F CA 1.344 59.300 58.000 -0.072 0.000 1.293 83 F CB 0.010 38.996 39.000 -0.022 0.000 1.013 83 F HN 0.116 nan 8.300 nan 0.000 0.486 84 Q N -0.474 119.318 119.800 -0.015 0.000 2.119 84 Q HA -0.140 4.244 4.340 0.073 0.000 0.201 84 Q C 2.460 178.389 176.000 -0.118 0.000 0.972 84 Q CA 1.379 57.127 55.803 -0.092 0.000 0.847 84 Q CB -0.448 28.263 28.738 -0.046 0.000 0.903 84 Q HN 0.477 nan 8.270 nan 0.000 0.433 85 A N 1.093 123.861 122.820 -0.087 0.000 1.930 85 A HA -0.071 4.292 4.320 0.073 0.000 0.217 85 A C 2.301 179.816 177.584 -0.116 0.000 1.175 85 A CA 1.415 53.402 52.037 -0.083 0.000 0.627 85 A CB -0.707 18.260 19.000 -0.055 0.000 0.815 85 A HN 0.382 nan 8.150 nan 0.000 0.443 86 A N 0.006 122.733 122.820 -0.155 0.000 1.940 86 A HA 0.127 4.490 4.320 0.073 0.000 0.219 86 A C 2.486 179.930 177.584 -0.232 0.000 1.176 86 A CA 2.107 54.028 52.037 -0.193 0.000 0.631 86 A CB -0.974 17.880 19.000 -0.243 0.000 0.814 86 A HN 1.037 nan 8.150 nan 0.000 0.446 87 A N -0.117 122.520 122.820 -0.305 0.000 1.902 87 A HA 0.145 4.508 4.320 0.073 0.000 0.217 87 A C 2.522 180.012 177.584 -0.157 0.000 1.181 87 A CA 2.156 54.031 52.037 -0.270 0.000 0.623 87 A CB -1.056 17.767 19.000 -0.296 0.000 0.818 87 A HN 1.067 nan 8.150 nan 0.000 0.443 88 A N -0.903 121.841 122.820 -0.127 0.000 1.877 88 A HA -0.113 4.250 4.320 0.073 0.000 0.216 88 A C 2.322 179.858 177.584 -0.079 0.000 1.186 88 A CA 2.398 54.383 52.037 -0.087 0.000 0.620 88 A CB -1.397 17.561 19.000 -0.071 0.000 0.822 88 A HN 0.438 nan 8.150 nan 0.000 0.443 89 T N 0.293 114.796 114.554 -0.085 0.000 2.720 89 T HA -0.078 4.316 4.350 0.073 0.000 0.268 89 T C 1.520 176.177 174.700 -0.071 0.000 1.037 89 T CA 1.505 63.562 62.100 -0.072 0.000 1.144 89 T CB -0.315 68.510 68.868 -0.072 0.000 0.864 89 T HN 0.335 nan 8.240 nan 0.000 0.444 90 L N 0.794 121.963 121.223 -0.089 0.000 2.591 90 L HA 0.339 4.723 4.340 0.073 0.000 0.228 90 L C 1.177 178.005 176.870 -0.070 0.000 1.133 90 L CA -0.665 54.127 54.840 -0.080 0.000 0.880 90 L CB -0.456 41.545 42.059 -0.097 0.000 1.033 90 L HN 0.118 nan 8.230 nan 0.000 0.450 91 A N 0.241 123.020 122.820 -0.068 0.000 2.566 91 A HA 0.333 4.696 4.320 0.073 0.000 0.245 91 A C 1.500 179.060 177.584 -0.040 0.000 1.056 91 A CA 0.879 52.883 52.037 -0.054 0.000 0.757 91 A CB -0.313 18.657 19.000 -0.050 0.000 0.979 91 A HN 0.612 nan 8.150 nan 0.000 0.508 92 G N 1.666 110.446 108.800 -0.032 0.000 2.253 92 G HA2 -0.326 3.677 3.960 0.073 0.000 0.251 92 G HA3 -0.326 3.677 3.960 0.073 0.000 0.251 92 G C 0.735 175.621 174.900 -0.023 0.000 0.998 92 G CA 0.904 45.990 45.100 -0.023 0.000 0.621 92 G HN 0.847 nan 8.290 nan 0.000 0.524 93 Q N -0.926 118.854 119.800 -0.032 0.000 2.442 93 Q HA 0.538 4.921 4.340 0.073 0.000 0.228 93 Q C 0.444 176.423 176.000 -0.035 0.000 0.902 93 Q CA 1.082 56.863 55.803 -0.036 0.000 0.933 93 Q CB 1.337 30.047 28.738 -0.047 0.000 1.071 93 Q HN 0.498 nan 8.270 nan 0.000 0.562 94 V N 1.396 121.289 119.914 -0.034 0.000 2.808 94 V HA 0.382 4.546 4.120 0.073 0.000 0.308 94 V C -1.016 175.065 176.094 -0.021 0.000 1.099 94 V CA -0.964 61.324 62.300 -0.019 0.000 0.920 94 V CB 2.155 33.962 31.823 -0.025 0.000 1.014 94 V HN 0.140 nan 8.190 nan 0.000 0.425 95 R N 3.218 123.724 120.500 0.010 0.000 2.368 95 R HA 0.741 5.125 4.340 0.073 0.000 0.302 95 R C -1.361 174.946 176.300 0.013 0.000 1.002 95 R CA -0.613 55.488 56.100 0.002 0.000 0.929 95 R CB 1.223 31.538 30.300 0.025 0.000 1.073 95 R HN 0.424 nan 8.270 nan 0.000 0.464 96 L N 1.821 123.021 121.223 -0.039 0.000 2.329 96 L HA 0.737 5.120 4.340 0.073 0.000 0.279 96 L C -0.432 176.487 176.870 0.081 0.000 1.014 96 L CA -0.098 54.718 54.840 -0.041 0.000 0.814 96 L CB 1.990 43.788 42.059 -0.435 0.000 1.257 96 L HN 0.865 nan 8.230 nan 0.000 0.424 97 A N 2.920 125.894 122.820 0.257 0.000 2.594 97 A HA 0.901 5.264 4.320 0.073 0.000 0.291 97 A C -1.437 176.292 177.584 0.242 0.000 1.105 97 A CA -0.698 51.459 52.037 0.201 0.000 0.694 97 A CB 1.898 20.948 19.000 0.083 0.000 1.291 97 A HN 0.630 nan 8.150 nan 0.000 0.410 98 K N 0.148 120.610 120.400 0.103 0.000 2.435 98 K HA 0.862 5.226 4.320 0.073 0.000 0.251 98 K C -1.616 175.031 176.600 0.079 0.000 0.954 98 K CA -0.584 55.708 56.287 0.008 0.000 0.820 98 K CB 2.352 34.779 32.500 -0.121 0.000 1.292 98 K HN 0.714 nan 8.250 nan 0.000 0.436 99 I N 1.632 122.263 120.570 0.102 0.000 2.571 99 I HA 0.185 4.398 4.170 0.073 0.000 0.289 99 I C -1.678 174.450 176.117 0.019 0.000 1.115 99 I CA -0.602 60.733 61.300 0.058 0.000 1.045 99 I CB 2.024 39.913 38.000 -0.186 0.000 1.238 99 I HN 0.832 nan 8.210 nan 0.000 0.424 100 D N 4.905 125.255 120.400 -0.083 0.000 2.336 100 D HA 0.106 4.789 4.640 0.073 0.000 0.249 100 D C 1.163 177.309 176.300 -0.257 0.000 1.213 100 D CA -0.003 53.628 54.000 -0.615 0.000 0.870 100 D CB 1.454 41.895 40.800 -0.599 0.000 1.076 100 D HN 0.655 nan 8.370 nan 0.000 0.483 101 T N 0.681 115.086 114.554 -0.248 0.000 3.055 101 T HA -0.142 4.251 4.350 0.073 0.000 0.265 101 T C 1.489 176.168 174.700 -0.035 0.000 1.111 101 T CA 0.854 62.935 62.100 -0.032 0.000 1.118 101 T CB 0.013 68.899 68.868 0.030 0.000 0.909 101 T HN 0.498 nan 8.240 nan 0.000 0.501 102 Q N 0.970 120.697 119.800 -0.121 0.000 2.096 102 Q HA 0.136 4.520 4.340 0.073 0.000 0.197 102 Q C 2.516 178.445 176.000 -0.120 0.000 0.964 102 Q CA 1.109 56.888 55.803 -0.040 0.000 0.838 102 Q CB -0.495 28.261 28.738 0.030 0.000 0.906 102 Q HN 0.618 nan 8.270 nan 0.000 0.444 103 A N -0.005 122.668 122.820 -0.244 0.000 1.969 103 A HA -0.113 4.251 4.320 0.073 0.000 0.218 103 A C 0.121 177.365 177.584 -0.566 0.000 1.169 103 A CA 1.176 52.969 52.037 -0.408 0.000 0.635 103 A CB -0.354 18.332 19.000 -0.522 0.000 0.810 103 A HN 0.558 nan 8.150 nan 0.000 0.445 104 H N -1.203 117.848 119.070 -0.031 0.000 2.423 104 H HA 0.253 4.852 4.556 0.071 0.000 0.237 104 H C -2.040 173.304 175.328 0.027 0.000 1.391 104 H CA -1.562 54.489 56.048 0.004 0.000 1.453 104 H CB 1.040 30.810 29.762 0.014 0.000 1.484 104 H HN 0.249 nan 8.280 nan 0.000 0.505 105 P HA -0.114 nan 4.420 nan 0.000 0.226 105 P C 1.183 178.534 177.300 0.086 0.000 1.153 105 P CA 0.831 63.973 63.100 0.071 0.000 0.777 105 P CB 0.454 32.176 31.700 0.036 0.000 0.794 106 A N 0.326 123.207 122.820 0.103 0.000 2.132 106 A HA 0.026 4.389 4.320 0.073 0.000 0.213 106 A C 2.224 179.880 177.584 0.121 0.000 1.154 106 A CA 0.965 53.056 52.037 0.089 0.000 0.753 106 A CB -1.290 17.753 19.000 0.072 0.000 0.826 106 A HN 0.166 nan 8.150 nan 0.000 0.469 107 V N -2.273 117.750 119.914 0.182 0.000 2.515 107 V HA -0.064 4.100 4.120 0.073 0.000 0.250 107 V C 2.361 178.632 176.094 0.295 0.000 1.058 107 V CA 1.811 64.286 62.300 0.292 0.000 1.064 107 V CB -1.301 30.739 31.823 0.362 0.000 0.675 107 V HN 0.438 nan 8.190 nan 0.000 0.461 108 A N 1.524 124.452 122.820 0.180 0.000 1.865 108 A HA -0.010 4.354 4.320 0.073 0.000 0.217 108 A C 2.451 180.064 177.584 0.049 0.000 1.191 108 A CA 2.296 54.386 52.037 0.089 0.000 0.623 108 A CB -1.665 17.377 19.000 0.070 0.000 0.826 108 A HN 0.753 nan 8.150 nan 0.000 0.444 109 G N -0.716 108.112 108.800 0.047 0.000 2.418 109 G HA2 -0.234 3.769 3.960 0.073 0.000 0.217 109 G HA3 -0.234 3.769 3.960 0.073 0.000 0.217 109 G C 1.707 176.598 174.900 -0.015 0.000 1.158 109 G CA 0.851 45.959 45.100 0.013 0.000 0.771 109 G HN 0.571 nan 8.290 nan 0.000 0.545 110 R N -0.527 119.961 120.500 -0.020 0.000 2.127 110 R HA -0.059 4.324 4.340 0.073 0.000 0.238 110 R C 1.506 177.605 176.300 -0.334 0.000 1.134 110 R CA 1.265 57.270 56.100 -0.158 0.000 0.975 110 R CB -0.260 29.937 30.300 -0.171 0.000 0.865 110 R HN 0.471 nan 8.270 nan 0.000 0.447 111 H N -0.282 118.772 119.070 -0.028 0.000 2.672 111 H HA 0.247 4.847 4.556 0.072 0.000 0.277 111 H C -0.073 175.176 175.328 -0.132 0.000 1.074 111 H CA -0.275 55.725 56.048 -0.080 0.000 1.173 111 H CB 0.641 30.265 29.762 -0.231 0.000 1.558 111 H HN -0.026 nan 8.280 nan 0.000 0.539 112 R N 1.070 121.554 120.500 -0.026 0.000 3.251 112 R HA -0.148 4.236 4.340 0.073 0.000 0.249 112 R C -0.296 175.960 176.300 -0.074 0.000 0.949 112 R CA 0.241 56.317 56.100 -0.039 0.000 0.645 112 R CB -2.076 28.207 30.300 -0.028 0.000 1.065 112 R HN 0.259 nan 8.270 nan 0.000 0.452 113 I N 1.220 121.726 120.570 -0.107 0.000 2.588 113 I HA -0.013 4.201 4.170 0.073 0.000 0.283 113 I C 1.647 177.718 176.117 -0.076 0.000 1.119 113 I CA 0.492 61.698 61.300 -0.157 0.000 1.419 113 I CB 0.818 38.700 38.000 -0.197 0.000 1.394 113 I HN 0.329 nan 8.210 nan 0.000 0.562 114 Q N 3.929 123.685 119.800 -0.073 0.000 2.965 114 Q HA 0.369 4.753 4.340 0.073 0.000 0.217 114 Q C 0.762 176.746 176.000 -0.026 0.000 1.113 114 Q CA -0.469 55.312 55.803 -0.036 0.000 0.373 114 Q CB -0.144 28.575 28.738 -0.032 0.000 5.238 114 Q HN 0.779 nan 8.270 nan 0.000 0.337 115 G N 1.304 110.086 108.800 -0.030 0.000 2.544 115 G HA2 0.437 4.440 3.960 0.073 0.000 0.242 115 G HA3 0.437 4.440 3.960 0.073 0.000 0.242 115 G C -0.315 174.543 174.900 -0.071 0.000 1.247 115 G CA -0.202 44.882 45.100 -0.026 0.000 0.840 115 G HN 0.394 nan 8.290 nan 0.000 0.578 116 I N -0.661 119.863 120.570 -0.077 0.000 2.785 116 I HA 0.613 4.827 4.170 0.073 0.000 0.302 116 I C -2.352 173.673 176.117 -0.153 0.000 1.069 116 I CA -3.039 58.173 61.300 -0.147 0.000 1.045 116 I CB 2.540 40.450 38.000 -0.150 0.000 1.236 116 I HN 0.259 nan 8.210 nan 0.000 0.429 117 P HA 0.212 nan 4.420 nan 0.000 0.268 117 P C -0.850 176.051 177.300 -0.664 0.000 1.204 117 P CA -0.000 62.854 63.100 -0.409 0.000 0.768 117 P CB 1.124 32.568 31.700 -0.427 0.000 0.842 118 A N 3.436 125.883 122.820 -0.622 0.000 2.342 118 A HA 0.702 5.065 4.320 0.073 0.000 0.323 118 A C -1.037 176.197 177.584 -0.584 0.000 1.125 118 A CA -0.582 51.148 52.037 -0.511 0.000 0.785 118 A CB 0.499 19.367 19.000 -0.220 0.000 1.221 118 A HN 0.376 nan 8.150 nan 0.000 0.463 119 F N 2.128 122.112 119.950 0.055 0.000 2.426 119 F HA 0.577 5.150 4.527 0.076 0.000 0.348 119 F C -0.003 175.873 175.800 0.128 0.000 1.124 119 F CA -0.534 57.532 58.000 0.110 0.000 1.008 119 F CB 1.489 40.538 39.000 0.083 0.000 1.139 119 F HN 0.313 nan 8.300 nan 0.000 0.452 120 I N 4.509 125.265 120.570 0.310 0.000 2.406 120 I HA 0.322 4.535 4.170 0.073 0.000 0.290 120 I C -1.025 175.045 176.117 -0.078 0.000 0.999 120 I CA -1.040 60.276 61.300 0.026 0.000 1.124 120 I CB 1.987 39.876 38.000 -0.187 0.000 1.289 120 I HN 0.373 nan 8.210 nan 0.000 0.441 121 L N 7.499 128.659 121.223 -0.106 0.000 2.260 121 L HA 0.513 4.896 4.340 0.073 0.000 0.289 121 L C -1.152 175.607 176.870 -0.186 0.000 1.057 121 L CA 0.373 55.190 54.840 -0.038 0.000 0.811 121 L CB 0.088 42.175 42.059 0.046 0.000 1.184 121 L HN 0.247 nan 8.230 nan 0.000 0.429 122 F N 3.944 124.001 119.950 0.179 0.000 2.470 122 F HA 0.568 5.138 4.527 0.072 0.000 0.329 122 F C -0.212 175.718 175.800 0.217 0.000 1.072 122 F CA -0.527 57.579 58.000 0.177 0.000 0.989 122 F CB 1.457 40.556 39.000 0.165 0.000 1.193 122 F HN 0.519 nan 8.300 nan 0.000 0.481 123 H N 1.330 120.557 119.070 0.262 0.000 3.128 123 H HA 0.262 4.861 4.556 0.072 0.000 0.336 123 H C -0.958 174.444 175.328 0.125 0.000 1.026 123 H CA -1.623 54.517 56.048 0.152 0.000 1.376 123 H CB 0.940 30.758 29.762 0.093 0.000 1.882 123 H HN 0.576 nan 8.280 nan 0.000 0.479 124 K N 3.876 124.121 120.400 -0.258 0.000 3.156 124 K HA -0.221 4.142 4.320 0.073 0.000 0.266 124 K C 0.890 177.467 176.600 -0.039 0.000 0.966 124 K CA 1.022 57.186 56.287 -0.205 0.000 0.719 124 K CB -1.632 30.666 32.500 -0.337 0.000 1.333 124 K HN 1.201 nan 8.250 nan 0.000 0.468 125 G N -0.230 108.593 108.800 0.038 0.000 2.184 125 G HA2 -0.362 3.641 3.960 0.073 0.000 0.264 125 G HA3 -0.362 3.641 3.960 0.073 0.000 0.264 125 G C -0.012 174.975 174.900 0.144 0.000 0.975 125 G CA 0.714 45.857 45.100 0.072 0.000 0.642 125 G HN 0.431 nan 8.290 nan 0.000 0.536 126 R N 0.420 121.027 120.500 0.178 0.000 2.589 126 R HA 0.504 4.888 4.340 0.073 0.000 0.293 126 R C -0.093 176.374 176.300 0.279 0.000 0.963 126 R CA -0.718 55.498 56.100 0.193 0.000 0.905 126 R CB 1.540 31.913 30.300 0.122 0.000 1.144 126 R HN 0.386 nan 8.270 nan 0.000 0.459 127 E N 3.820 124.153 120.200 0.220 0.000 2.180 127 E HA 0.033 4.426 4.350 0.073 0.000 0.283 127 E C 0.290 176.900 176.600 0.018 0.000 1.061 127 E CA -0.174 56.247 56.400 0.034 0.000 0.861 127 E CB 0.629 30.317 29.700 -0.020 0.000 1.056 127 E HN 0.572 nan 8.360 nan 0.000 0.407 128 L N 3.335 124.556 121.223 -0.003 0.000 2.209 128 L HA 0.262 4.645 4.340 0.073 0.000 0.207 128 L C 0.870 177.728 176.870 -0.021 0.000 1.094 128 L CA 0.607 55.449 54.840 0.003 0.000 0.790 128 L CB -0.225 41.836 42.059 0.004 0.000 0.932 128 L HN 0.620 nan 8.230 nan 0.000 0.447 129 A N 0.138 122.946 122.820 -0.020 0.000 2.544 129 A HA 0.691 5.055 4.320 0.073 0.000 0.291 129 A C -1.309 176.360 177.584 0.142 0.000 1.055 129 A CA -0.774 51.304 52.037 0.069 0.000 0.651 129 A CB 1.310 20.313 19.000 0.006 0.000 1.296 129 A HN 0.169 nan 8.150 nan 0.000 0.431 130 R N -0.173 120.486 120.500 0.265 0.000 2.710 130 R HA 0.898 5.282 4.340 0.073 0.000 0.270 130 R C -0.817 175.565 176.300 0.137 0.000 1.021 130 R CA -0.310 55.908 56.100 0.196 0.000 0.889 130 R CB 1.662 31.988 30.300 0.043 0.000 1.243 130 R HN 2.174 nan 8.270 nan 0.000 0.464 131 A N 0.551 123.373 122.820 0.003 0.000 2.572 131 A HA 0.876 5.240 4.320 0.073 0.000 0.295 131 A C -1.646 175.947 177.584 0.015 0.000 1.072 131 A CA -0.317 51.635 52.037 -0.141 0.000 0.691 131 A CB 2.128 20.769 19.000 -0.599 0.000 1.291 131 A HN 1.071 nan 8.150 nan 0.000 0.404 132 A N 0.028 122.838 122.820 -0.017 0.000 2.449 132 A HA 1.010 5.374 4.320 0.073 0.000 0.302 132 A C 0.140 177.729 177.584 0.009 0.000 1.048 132 A CA -0.025 51.983 52.037 -0.049 0.000 0.708 132 A CB 1.333 20.287 19.000 -0.078 0.000 1.274 132 A HN 2.884 nan 8.150 nan 0.000 0.410 133 G N -0.323 108.485 108.800 0.013 0.000 2.770 133 G HA2 0.520 4.523 3.960 0.073 0.000 0.686 133 G HA3 0.520 4.523 3.960 0.073 0.000 0.686 133 G C -0.055 174.949 174.900 0.174 0.000 1.180 133 G CA -0.172 44.962 45.100 0.055 0.000 0.767 133 G HN 2.288 nan 8.290 nan 0.000 0.646 134 A N 1.845 124.741 122.820 0.126 0.000 2.498 134 A HA 0.807 5.170 4.320 0.073 0.000 0.239 134 A C 0.943 178.581 177.584 0.090 0.000 1.068 134 A CA 1.286 53.413 52.037 0.150 0.000 0.766 134 A CB 0.298 19.349 19.000 0.084 0.000 1.003 134 A HN 2.045 nan 8.150 nan 0.000 0.497 135 R N 1.002 121.537 120.500 0.057 0.000 2.716 135 R HA 0.621 5.004 4.340 0.073 0.000 0.271 135 R C -3.422 172.861 176.300 -0.028 0.000 1.028 135 R CA -1.782 54.315 56.100 -0.005 0.000 0.883 135 R CB 0.521 30.795 30.300 -0.044 0.000 1.250 135 R HN 0.369 nan 8.270 nan 0.000 0.465 136 P HA 0.080 nan 4.420 nan 0.000 0.272 136 P C 0.373 177.641 177.300 -0.054 0.000 1.223 136 P CA 0.147 63.229 63.100 -0.030 0.000 0.784 136 P CB 0.916 32.603 31.700 -0.021 0.000 0.923 137 A N 2.271 125.062 122.820 -0.049 0.000 1.896 137 A HA -0.249 4.114 4.320 0.073 0.000 0.220 137 A C 2.249 179.795 177.584 -0.065 0.000 1.206 137 A CA 2.578 54.576 52.037 -0.065 0.000 0.647 137 A CB -1.801 17.165 19.000 -0.056 0.000 0.828 137 A HN 0.553 nan 8.150 nan 0.000 0.455 138 S N -1.140 114.533 115.700 -0.045 0.000 2.399 138 S HA -0.146 4.368 4.470 0.073 0.000 0.231 138 S C 1.915 176.500 174.600 -0.025 0.000 1.022 138 S CA 1.272 59.452 58.200 -0.034 0.000 0.983 138 S CB -0.233 62.951 63.200 -0.025 0.000 0.803 138 S HN 0.722 nan 8.310 nan 0.000 0.480 139 E N 0.535 120.718 120.200 -0.029 0.000 2.072 139 E HA -0.135 4.258 4.350 0.073 0.000 0.191 139 E C 2.043 178.638 176.600 -0.008 0.000 0.985 139 E CA 0.805 57.196 56.400 -0.016 0.000 0.801 139 E CB -0.098 29.585 29.700 -0.029 0.000 0.750 139 E HN 0.319 nan 8.360 nan 0.000 0.452 140 L N 0.338 121.520 121.223 -0.069 0.000 2.093 140 L HA -0.118 4.266 4.340 0.073 0.000 0.208 140 L C 2.183 179.068 176.870 0.024 0.000 1.085 140 L CA 1.183 55.974 54.840 -0.082 0.000 0.755 140 L CB -0.344 41.564 42.059 -0.252 0.000 0.904 140 L HN 0.001 nan 8.230 nan 0.000 0.435 141 V N 0.140 120.042 119.914 -0.020 0.000 2.295 141 V HA -0.236 3.928 4.120 0.073 0.000 0.246 141 V C 2.621 178.721 176.094 0.010 0.000 1.049 141 V CA 1.873 64.162 62.300 -0.018 0.000 1.024 141 V CB -1.618 30.179 31.823 -0.044 0.000 0.648 141 V HN 0.628 nan 8.190 nan 0.000 0.447 142 G N -0.835 107.980 108.800 0.024 0.000 2.446 142 G HA2 -0.344 3.659 3.960 0.073 0.000 0.217 142 G HA3 -0.344 3.659 3.960 0.073 0.000 0.217 142 G C 1.572 176.509 174.900 0.060 0.000 1.168 142 G CA 1.133 46.252 45.100 0.031 0.000 0.771 142 G HN 0.506 nan 8.290 nan 0.000 0.551 143 F N 1.217 121.141 119.950 -0.042 0.000 2.126 143 F HA -0.096 4.480 4.527 0.083 0.000 0.299 143 F C 2.645 178.428 175.800 -0.028 0.000 1.096 143 F CA 1.613 59.594 58.000 -0.030 0.000 1.255 143 F CB -0.311 38.671 39.000 -0.030 0.000 0.997 143 F HN 0.012 nan 8.300 nan 0.000 0.479 144 V N 0.953 120.870 119.914 0.005 0.000 2.307 144 V HA -0.276 3.888 4.120 0.073 0.000 0.245 144 V C 2.539 178.540 176.094 -0.155 0.000 1.045 144 V CA 2.290 64.530 62.300 -0.100 0.000 1.024 144 V CB -0.677 31.160 31.823 0.023 0.000 0.651 144 V HN 0.268 nan 8.190 nan 0.000 0.449 145 R N 0.050 120.492 120.500 -0.096 0.000 2.105 145 R HA -0.123 4.261 4.340 0.073 0.000 0.239 145 R C 2.447 178.678 176.300 -0.115 0.000 1.135 145 R CA 1.451 57.496 56.100 -0.092 0.000 0.967 145 R CB -0.855 29.409 30.300 -0.060 0.000 0.861 145 R HN 0.606 nan 8.270 nan 0.000 0.442 146 G N 1.352 110.070 108.800 -0.136 0.000 2.442 146 G HA2 -0.247 3.756 3.960 0.073 0.000 0.219 146 G HA3 -0.247 3.756 3.960 0.073 0.000 0.219 146 G C 1.305 176.090 174.900 -0.192 0.000 1.141 146 G CA 0.597 45.608 45.100 -0.147 0.000 0.763 146 G HN 0.140 nan 8.290 nan 0.000 0.554 147 K N 0.084 120.308 120.400 -0.293 0.000 2.228 147 K HA 0.204 4.568 4.320 0.073 0.000 0.202 147 K C 2.374 178.869 176.600 -0.176 0.000 1.051 147 K CA 0.232 56.353 56.287 -0.276 0.000 0.960 147 K CB -0.223 32.028 32.500 -0.415 0.000 0.743 147 K HN 0.352 nan 8.250 nan 0.000 0.458 148 L N 0.250 121.377 121.223 -0.160 0.000 2.341 148 L HA 0.025 4.408 4.340 0.073 0.000 0.214 148 L C 1.459 178.267 176.870 -0.103 0.000 1.115 148 L CA 0.127 54.886 54.840 -0.135 0.000 0.820 148 L CB -0.430 41.547 42.059 -0.136 0.000 0.944 148 L HN 0.078 nan 8.230 nan 0.000 0.452 149 G N 0.000 108.743 108.800 -0.094 0.000 5.446 149 G HA2 0.000 4.004 3.960 0.073 0.000 0.244 149 G HA3 0.000 4.004 3.960 0.073 0.000 0.244 149 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925