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 2zhy_1_C DATA FIRST_RESID 5 DATA SEQUENCE LSKIATRTGD DGTTGLGDGS RVRKDDARIA AIGDVDELNS QIGVLLAEPL DATA SEQUENCE PDDVRAALSA IQHDLFDLGG ELCIPGHAAI TDAHLARLDG WLAHYNGQLP DATA SEQUENCE PLEEFILPGG ARGAALAHVC RTVCRRAERS IVALGASEPL NAAPRRYVNR DATA SEQUENCE LSDLLFVLAR VLNRAAG 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 S N 3.367 119.067 115.700 -0.000 0.000 2.549 6 S HA 0.149 4.628 4.470 0.015 0.000 0.283 6 S C 1.038 175.638 174.600 -0.000 0.000 1.320 6 S CA -0.250 57.950 58.200 -0.000 0.000 1.058 6 S CB 0.727 63.926 63.200 -0.000 0.000 0.882 6 S HN 0.688 nan 8.310 nan 0.000 0.498 7 K N 4.531 124.931 120.400 -0.000 0.000 2.404 7 K HA 0.123 4.452 4.320 0.015 0.000 0.194 7 K C 0.115 176.715 176.600 0.000 0.000 1.023 7 K CA 0.024 56.311 56.287 0.000 0.000 1.094 7 K CB -0.013 32.487 32.500 0.000 0.000 0.841 7 K HN 0.501 nan 8.250 nan 0.000 0.523 8 I N 2.950 123.520 120.570 0.000 0.000 2.416 8 I HA 0.131 4.310 4.170 0.015 0.000 0.288 8 I C 0.563 176.680 176.117 0.000 0.000 1.051 8 I CA -0.852 60.448 61.300 0.000 0.000 1.375 8 I CB 0.552 38.552 38.000 0.000 0.000 1.407 8 I HN 0.082 nan 8.210 nan 0.000 0.516 9 A N 5.648 128.468 122.820 0.000 0.000 2.498 9 A HA 0.334 4.663 4.320 0.015 0.000 0.239 9 A C 0.827 178.411 177.584 0.000 0.000 1.068 9 A CA -0.196 51.841 52.037 0.000 0.000 0.766 9 A CB -0.108 18.892 19.000 0.000 0.000 1.003 9 A HN 0.830 nan 8.150 nan 0.000 0.497 10 T N 0.809 115.363 114.554 -0.000 0.000 2.899 10 T HA 0.577 4.936 4.350 0.015 0.000 0.295 10 T C 0.109 174.809 174.700 -0.000 0.000 1.033 10 T CA -0.347 61.752 62.100 -0.000 0.000 1.084 10 T CB 0.593 69.461 68.868 -0.000 0.000 0.979 10 T HN 0.700 nan 8.240 nan 0.000 0.532 11 R N 0.421 120.921 120.500 -0.000 0.000 2.832 11 R HA 0.505 4.853 4.340 0.015 0.000 0.271 11 R C -0.114 176.185 176.300 -0.000 0.000 0.996 11 R CA -0.896 55.204 56.100 0.000 0.000 0.977 11 R CB 1.505 31.805 30.300 0.001 0.000 1.168 11 R HN 0.711 nan 8.270 nan 0.000 0.482 12 T N 0.865 115.419 114.554 -0.000 0.000 2.934 12 T HA 0.177 4.536 4.350 0.015 0.000 0.306 12 T C 1.209 175.908 174.700 -0.001 0.000 1.042 12 T CA 1.436 63.536 62.100 -0.001 0.000 1.145 12 T CB 0.643 69.510 68.868 -0.001 0.000 0.982 12 T HN 0.896 nan 8.240 nan 0.000 0.544 13 G N 3.107 111.906 108.800 -0.002 0.000 2.195 13 G HA2 -0.258 3.711 3.960 0.015 0.000 0.246 13 G HA3 -0.258 3.711 3.960 0.015 0.000 0.246 13 G C 0.792 175.691 174.900 -0.002 0.000 0.984 13 G CA 0.293 45.392 45.100 -0.002 0.000 0.633 13 G HN 0.692 nan 8.290 nan 0.000 0.525 14 D N 1.351 121.750 120.400 -0.001 0.000 2.218 14 D HA -0.008 4.641 4.640 0.015 0.000 0.204 14 D C 1.968 178.267 176.300 -0.001 0.000 0.976 14 D CA 1.531 55.530 54.000 -0.001 0.000 0.853 14 D CB -0.235 40.565 40.800 -0.001 0.000 0.939 14 D HN 0.692 nan 8.370 nan 0.000 0.481 15 D N -1.116 119.283 120.400 -0.002 0.000 2.324 15 D HA 0.128 4.776 4.640 0.015 0.000 0.235 15 D C 1.320 177.619 176.300 -0.002 0.000 1.095 15 D CA 0.570 54.569 54.000 -0.002 0.000 0.871 15 D CB -0.403 40.396 40.800 -0.002 0.000 0.906 15 D HN 0.140 nan 8.370 nan 0.000 0.522 16 G N -0.171 108.627 108.800 -0.002 0.000 2.143 16 G HA2 -0.238 3.731 3.960 0.015 0.000 0.248 16 G HA3 -0.238 3.731 3.960 0.015 0.000 0.248 16 G C 0.353 175.251 174.900 -0.003 0.000 0.991 16 G CA 0.609 45.707 45.100 -0.003 0.000 0.689 16 G HN 0.862 nan 8.290 nan 0.000 0.522 17 T N -3.084 111.467 114.554 -0.004 0.000 2.926 17 T HA 0.822 5.181 4.350 0.015 0.000 0.289 17 T C -0.404 174.292 174.700 -0.006 0.000 1.054 17 T CA 0.200 62.297 62.100 -0.005 0.000 1.015 17 T CB 3.009 71.874 68.868 -0.005 0.000 1.167 17 T HN 1.104 nan 8.240 nan 0.000 0.526 18 T N -0.681 113.868 114.554 -0.008 0.000 2.894 18 T HA 0.675 5.034 4.350 0.015 0.000 0.309 18 T C -0.014 174.679 174.700 -0.012 0.000 1.208 18 T CA -0.247 61.847 62.100 -0.010 0.000 1.016 18 T CB 1.203 70.064 68.868 -0.011 0.000 1.192 18 T HN 1.165 nan 8.240 nan 0.000 0.491 19 G N 2.591 111.383 108.800 -0.014 0.000 2.448 19 G HA2 0.639 4.608 3.960 0.015 0.000 0.285 19 G HA3 0.639 4.608 3.960 0.015 0.000 0.285 19 G C -0.613 174.273 174.900 -0.023 0.000 1.176 19 G CA -0.570 44.520 45.100 -0.016 0.000 0.852 19 G HN 0.770 nan 8.290 nan 0.000 0.530 20 L N 0.368 121.577 121.223 -0.024 0.000 2.492 20 L HA 0.510 4.859 4.340 0.015 0.000 0.263 20 L C 1.607 178.453 176.870 -0.039 0.000 1.062 20 L CA -1.061 53.760 54.840 -0.031 0.000 0.817 20 L CB 1.293 43.337 42.059 -0.025 0.000 1.441 20 L HN 0.614 nan 8.230 nan 0.000 0.493 21 G N 0.440 109.211 108.800 -0.049 0.000 3.180 21 G HA2 0.277 4.246 3.960 0.015 0.000 0.246 21 G HA3 0.277 4.246 3.960 0.015 0.000 0.246 21 G C -0.688 174.178 174.900 -0.057 0.000 0.939 21 G CA 0.235 45.295 45.100 -0.066 0.000 1.920 21 G HN 0.749 nan 8.290 nan 0.000 0.612 22 D N -2.963 117.413 120.400 -0.040 0.000 2.918 22 D HA 0.107 4.755 4.640 0.015 0.000 0.342 22 D C 1.059 177.346 176.300 -0.022 0.000 1.403 22 D CA -0.078 53.904 54.000 -0.030 0.000 0.776 22 D CB -0.086 40.698 40.800 -0.025 0.000 1.365 22 D HN -0.025 nan 8.370 nan 0.000 0.468 23 G N -0.692 108.098 108.800 -0.017 0.000 2.776 23 G HA2 0.137 4.106 3.960 0.015 0.000 0.209 23 G HA3 0.137 4.106 3.960 0.015 0.000 0.209 23 G C 0.537 175.430 174.900 -0.012 0.000 1.145 23 G CA 0.709 45.802 45.100 -0.013 0.000 0.791 23 G HN 0.496 nan 8.290 nan 0.000 0.530 24 S N -0.190 115.502 115.700 -0.013 0.000 2.549 24 S HA 0.411 4.890 4.470 0.015 0.000 0.286 24 S C 0.194 174.786 174.600 -0.012 0.000 1.314 24 S CA -0.368 57.825 58.200 -0.012 0.000 1.062 24 S CB 0.785 63.977 63.200 -0.012 0.000 0.865 24 S HN 0.332 nan 8.310 nan 0.000 0.498 25 R N 3.072 123.567 120.500 -0.009 0.000 2.534 25 R HA 0.717 5.066 4.340 0.015 0.000 0.301 25 R C -1.704 174.592 176.300 -0.008 0.000 0.961 25 R CA -0.508 55.587 56.100 -0.009 0.000 0.871 25 R CB 1.551 31.847 30.300 -0.007 0.000 1.170 25 R HN 0.508 nan 8.270 nan 0.000 0.446 26 V N 3.535 123.444 119.914 -0.009 0.000 3.007 26 V HA 0.540 4.669 4.120 0.015 0.000 0.311 26 V C -0.171 175.919 176.094 -0.007 0.000 1.120 26 V CA -1.122 61.174 62.300 -0.008 0.000 0.980 26 V CB 2.059 33.877 31.823 -0.009 0.000 1.033 26 V HN 0.689 nan 8.190 nan 0.000 0.429 27 R N 1.309 121.806 120.500 -0.006 0.000 2.590 27 R HA 0.203 4.551 4.340 0.015 0.000 0.274 27 R C 1.094 177.390 176.300 -0.005 0.000 1.061 27 R CA -0.122 55.975 56.100 -0.005 0.000 1.081 27 R CB 0.518 30.816 30.300 -0.004 0.000 0.984 27 R HN 0.671 nan 8.270 nan 0.000 0.448 28 K N 1.463 121.860 120.400 -0.005 0.000 2.360 28 K HA -0.153 4.175 4.320 0.015 0.000 0.201 28 K C 0.684 177.281 176.600 -0.005 0.000 1.046 28 K CA 1.590 57.874 56.287 -0.005 0.000 0.940 28 K CB 0.071 32.569 32.500 -0.005 0.000 0.748 28 K HN 0.638 nan 8.250 nan 0.000 0.465 29 D N 0.151 120.548 120.400 -0.004 0.000 2.328 29 D HA -0.076 4.572 4.640 0.015 0.000 0.226 29 D C 0.192 176.491 176.300 -0.003 0.000 1.066 29 D CA 0.041 54.040 54.000 -0.003 0.000 0.861 29 D CB -0.265 40.533 40.800 -0.002 0.000 0.912 29 D HN 0.017 nan 8.370 nan 0.000 0.521 30 D N 0.513 120.910 120.400 -0.004 0.000 2.414 30 D HA 0.102 4.750 4.640 0.015 0.000 0.242 30 D C 1.292 177.590 176.300 -0.004 0.000 1.129 30 D CA 0.178 54.176 54.000 -0.004 0.000 0.885 30 D CB 1.657 42.454 40.800 -0.006 0.000 1.198 30 D HN 0.056 nan 8.370 nan 0.000 0.437 31 A N 5.243 128.061 122.820 -0.003 0.000 1.958 31 A HA -0.250 4.079 4.320 0.015 0.000 0.221 31 A C 2.191 179.772 177.584 -0.004 0.000 1.178 31 A CA 1.826 53.861 52.037 -0.003 0.000 0.642 31 A CB -0.361 18.638 19.000 -0.001 0.000 0.816 31 A HN 0.783 nan 8.150 nan 0.000 0.453 32 R N -0.633 119.864 120.500 -0.006 0.000 2.092 32 R HA -0.084 4.265 4.340 0.015 0.000 0.231 32 R C 1.773 178.065 176.300 -0.013 0.000 1.119 32 R CA 1.523 57.617 56.100 -0.009 0.000 0.970 32 R CB -0.237 30.057 30.300 -0.010 0.000 0.864 32 R HN 0.458 nan 8.270 nan 0.000 0.440 33 I N 0.973 121.536 120.570 -0.012 0.000 2.315 33 I HA -0.136 4.043 4.170 0.015 0.000 0.248 33 I C 2.446 178.556 176.117 -0.012 0.000 1.117 33 I CA 1.292 62.583 61.300 -0.014 0.000 1.404 33 I CB -1.545 36.448 38.000 -0.012 0.000 1.071 33 I HN 0.235 nan 8.210 nan 0.000 0.419 34 A N 0.948 123.764 122.820 -0.007 0.000 1.930 34 A HA -0.049 4.280 4.320 0.015 0.000 0.217 34 A C 2.584 180.166 177.584 -0.004 0.000 1.175 34 A CA 1.766 53.801 52.037 -0.004 0.000 0.627 34 A CB -0.686 18.313 19.000 -0.001 0.000 0.815 34 A HN 0.390 nan 8.150 nan 0.000 0.443 35 A N 0.026 122.843 122.820 -0.005 0.000 1.877 35 A HA -0.075 4.254 4.320 0.015 0.000 0.216 35 A C 2.113 179.690 177.584 -0.011 0.000 1.186 35 A CA 1.513 53.547 52.037 -0.004 0.000 0.620 35 A CB -0.596 18.401 19.000 -0.005 0.000 0.822 35 A HN 0.484 nan 8.150 nan 0.000 0.443 36 I N -0.337 120.221 120.570 -0.021 0.000 2.226 36 I HA -0.201 3.977 4.170 0.015 0.000 0.245 36 I C 2.680 178.780 176.117 -0.027 0.000 1.100 36 I CA 1.139 62.418 61.300 -0.035 0.000 1.374 36 I CB -0.551 37.422 38.000 -0.045 0.000 1.057 36 I HN 0.407 nan 8.210 nan 0.000 0.413 37 G N 0.214 109.004 108.800 -0.016 0.000 2.402 37 G HA2 -0.228 3.741 3.960 0.015 0.000 0.216 37 G HA3 -0.228 3.741 3.960 0.015 0.000 0.216 37 G C 1.273 176.172 174.900 -0.001 0.000 1.162 37 G CA 0.796 45.891 45.100 -0.008 0.000 0.777 37 G HN 0.266 nan 8.290 nan 0.000 0.539 38 D N 0.103 120.505 120.400 0.003 0.000 2.178 38 D HA -0.062 4.587 4.640 0.015 0.000 0.202 38 D C 2.723 179.032 176.300 0.016 0.000 0.974 38 D CA 0.423 54.429 54.000 0.011 0.000 0.841 38 D CB -0.169 40.639 40.800 0.013 0.000 0.953 38 D HN 0.197 nan 8.370 nan 0.000 0.478 39 V N 1.040 120.960 119.914 0.010 0.000 2.358 39 V HA -0.195 3.933 4.120 0.015 0.000 0.246 39 V C 2.132 178.237 176.094 0.017 0.000 1.047 39 V CA 1.589 63.899 62.300 0.017 0.000 1.035 39 V CB -0.303 31.517 31.823 -0.004 0.000 0.658 39 V HN 0.100 nan 8.190 nan 0.000 0.452 40 D N 0.105 120.508 120.400 0.005 0.000 2.117 40 D HA -0.216 4.432 4.640 0.015 0.000 0.197 40 D C 2.209 178.523 176.300 0.023 0.000 0.987 40 D CA 1.653 55.661 54.000 0.014 0.000 0.829 40 D CB -0.037 40.766 40.800 0.004 0.000 0.961 40 D HN 0.557 nan 8.370 nan 0.000 0.460 41 E N -0.727 119.484 120.200 0.018 0.000 2.077 41 E HA -0.179 4.180 4.350 0.015 0.000 0.193 41 E C 2.227 178.842 176.600 0.025 0.000 0.989 41 E CA 0.683 57.094 56.400 0.019 0.000 0.800 41 E CB -0.176 29.534 29.700 0.017 0.000 0.746 41 E HN 0.252 nan 8.360 nan 0.000 0.452 42 L N 1.611 122.853 121.223 0.031 0.000 2.017 42 L HA -0.177 4.172 4.340 0.015 0.000 0.208 42 L C 1.962 178.856 176.870 0.040 0.000 1.073 42 L CA 1.924 56.787 54.840 0.039 0.000 0.745 42 L CB -0.827 41.263 42.059 0.052 0.000 0.894 42 L HN 0.105 nan 8.230 nan 0.000 0.432 43 N N -0.603 118.124 118.700 0.045 0.000 2.120 43 N HA -0.166 4.583 4.740 0.015 0.000 0.188 43 N C 1.872 177.400 175.510 0.029 0.000 1.024 43 N CA 1.596 54.673 53.050 0.046 0.000 0.852 43 N CB -0.224 38.297 38.487 0.058 0.000 1.003 43 N HN 0.471 nan 8.380 nan 0.000 0.424 44 S N 0.306 116.021 115.700 0.026 0.000 2.382 44 S HA -0.065 4.414 4.470 0.015 0.000 0.228 44 S C 1.736 176.343 174.600 0.012 0.000 1.027 44 S CA 0.740 58.950 58.200 0.017 0.000 0.991 44 S CB -0.149 63.060 63.200 0.017 0.000 0.823 44 S HN 0.400 nan 8.310 nan 0.000 0.469 45 Q N 0.635 120.444 119.800 0.014 0.000 2.167 45 Q HA 0.062 4.411 4.340 0.015 0.000 0.202 45 Q C 2.131 178.134 176.000 0.004 0.000 0.970 45 Q CA 0.892 56.701 55.803 0.010 0.000 0.855 45 Q CB -0.384 28.363 28.738 0.015 0.000 0.911 45 Q HN 0.558 nan 8.270 nan 0.000 0.438 46 I N -0.019 120.555 120.570 0.007 0.000 2.394 46 I HA -0.166 4.012 4.170 0.015 0.000 0.251 46 I C 2.210 178.322 176.117 -0.009 0.000 1.136 46 I CA 0.969 62.267 61.300 -0.003 0.000 1.425 46 I CB -0.480 37.525 38.000 0.009 0.000 1.079 46 I HN 0.193 nan 8.210 nan 0.000 0.425 47 G N 0.527 109.325 108.800 -0.004 0.000 2.422 47 G HA2 -0.179 3.790 3.960 0.015 0.000 0.218 47 G HA3 -0.179 3.790 3.960 0.015 0.000 0.218 47 G C 1.703 176.597 174.900 -0.010 0.000 1.146 47 G CA 0.725 45.820 45.100 -0.009 0.000 0.769 47 G HN 0.235 nan 8.290 nan 0.000 0.547 48 V N 0.710 120.620 119.914 -0.007 0.000 2.343 48 V HA -0.120 4.009 4.120 0.015 0.000 0.247 48 V C 2.663 178.749 176.094 -0.014 0.000 1.051 48 V CA 1.564 63.859 62.300 -0.008 0.000 1.036 48 V CB -0.408 31.413 31.823 -0.004 0.000 0.654 48 V HN 0.363 nan 8.190 nan 0.000 0.451 49 L N -0.151 121.061 121.223 -0.019 0.000 2.079 49 L HA -0.124 4.225 4.340 0.015 0.000 0.210 49 L C 2.069 178.919 176.870 -0.033 0.000 1.081 49 L CA 1.853 56.675 54.840 -0.030 0.000 0.752 49 L CB -0.646 41.388 42.059 -0.042 0.000 0.896 49 L HN 0.234 nan 8.230 nan 0.000 0.433 50 L N -0.495 120.711 121.223 -0.028 0.000 2.549 50 L HA -0.052 4.297 4.340 0.015 0.000 0.229 50 L C 2.191 179.049 176.870 -0.020 0.000 1.158 50 L CA 0.667 55.492 54.840 -0.026 0.000 0.842 50 L CB -0.608 41.439 42.059 -0.020 0.000 0.952 50 L HN 0.379 nan 8.230 nan 0.000 0.452 51 A N -1.416 121.394 122.820 -0.017 0.000 2.251 51 A HA 0.074 4.402 4.320 0.015 0.000 0.209 51 A C 0.843 178.418 177.584 -0.014 0.000 1.187 51 A CA 0.167 52.196 52.037 -0.013 0.000 0.823 51 A CB -0.075 18.919 19.000 -0.011 0.000 0.846 51 A HN 0.149 nan 8.150 nan 0.000 0.486 52 E N 0.925 121.113 120.200 -0.019 0.000 2.280 52 E HA 0.343 4.702 4.350 0.015 0.000 0.264 52 E C -2.617 173.970 176.600 -0.021 0.000 1.064 52 E CA -2.179 54.209 56.400 -0.020 0.000 0.900 52 E CB 0.381 30.066 29.700 -0.026 0.000 1.123 52 E HN 0.153 nan 8.360 nan 0.000 0.418 53 P HA 0.280 nan 4.420 nan 0.000 0.276 53 P C -0.602 176.683 177.300 -0.024 0.000 1.230 53 P CA 0.058 63.147 63.100 -0.017 0.000 0.776 53 P CB 0.721 32.413 31.700 -0.014 0.000 0.888 54 L N 3.631 124.840 121.223 -0.023 0.000 2.415 54 L HA 0.520 4.869 4.340 0.015 0.000 0.256 54 L C -2.424 174.435 176.870 -0.019 0.000 1.010 54 L CA -2.460 52.361 54.840 -0.031 0.000 0.826 54 L CB 2.074 44.107 42.059 -0.044 0.000 1.405 54 L HN 0.171 nan 8.230 nan 0.000 0.410 55 P HA 0.136 nan 4.420 nan 0.000 0.272 55 P C -0.260 177.048 177.300 0.014 0.000 1.223 55 P CA -0.409 62.696 63.100 0.008 0.000 0.784 55 P CB 0.620 32.334 31.700 0.023 0.000 0.923 56 D N 1.394 121.809 120.400 0.026 0.000 2.106 56 D HA -0.206 4.443 4.640 0.015 0.000 0.191 56 D C 1.264 177.586 176.300 0.037 0.000 0.997 56 D CA 1.656 55.672 54.000 0.027 0.000 0.834 56 D CB -0.538 40.279 40.800 0.030 0.000 0.956 56 D HN 0.569 nan 8.370 nan 0.000 0.448 57 D N 1.422 121.868 120.400 0.076 0.000 2.144 57 D HA -0.123 4.526 4.640 0.015 0.000 0.199 57 D C 2.246 178.605 176.300 0.099 0.000 0.984 57 D CA 0.608 54.677 54.000 0.115 0.000 0.834 57 D CB -0.766 40.156 40.800 0.204 0.000 0.955 57 D HN 0.161 nan 8.370 nan 0.000 0.465 58 V N 0.988 120.936 119.914 0.057 0.000 2.343 58 V HA -0.230 3.899 4.120 0.015 0.000 0.247 58 V C 2.883 178.900 176.094 -0.129 0.000 1.051 58 V CA 1.965 64.200 62.300 -0.109 0.000 1.036 58 V CB -0.768 30.963 31.823 -0.154 0.000 0.654 58 V HN 0.206 nan 8.190 nan 0.000 0.451 59 R N 0.226 120.686 120.500 -0.067 0.000 2.081 59 R HA -0.143 4.205 4.340 0.015 0.000 0.235 59 R C 2.290 178.559 176.300 -0.050 0.000 1.131 59 R CA 1.599 57.666 56.100 -0.055 0.000 0.960 59 R CB -0.425 29.860 30.300 -0.025 0.000 0.856 59 R HN 0.478 nan 8.270 nan 0.000 0.436 60 A N 0.776 123.575 122.820 -0.035 0.000 1.902 60 A HA -0.104 4.225 4.320 0.015 0.000 0.217 60 A C 2.364 179.903 177.584 -0.074 0.000 1.181 60 A CA 1.691 53.721 52.037 -0.012 0.000 0.623 60 A CB -0.805 18.210 19.000 0.026 0.000 0.818 60 A HN 0.544 nan 8.150 nan 0.000 0.443 61 A N -0.280 122.386 122.820 -0.257 0.000 1.877 61 A HA -0.031 4.297 4.320 0.015 0.000 0.216 61 A C 2.182 179.491 177.584 -0.458 0.000 1.186 61 A CA 1.518 53.126 52.037 -0.715 0.000 0.620 61 A CB -0.637 17.687 19.000 -1.125 0.000 0.822 61 A HN 0.465 nan 8.150 nan 0.000 0.443 62 L N -0.367 120.694 121.223 -0.269 0.000 2.093 62 L HA -0.148 4.200 4.340 0.015 0.000 0.208 62 L C 2.840 179.704 176.870 -0.011 0.000 1.085 62 L CA 1.363 56.125 54.840 -0.130 0.000 0.755 62 L CB -0.443 41.548 42.059 -0.114 0.000 0.904 62 L HN 0.324 nan 8.230 nan 0.000 0.435 63 S N 0.103 115.811 115.700 0.014 0.000 2.368 63 S HA -0.184 4.295 4.470 0.015 0.000 0.225 63 S C 2.211 176.975 174.600 0.272 0.000 1.030 63 S CA 1.265 59.532 58.200 0.113 0.000 0.999 63 S CB -0.319 62.944 63.200 0.106 0.000 0.844 63 S HN 0.505 nan 8.310 nan 0.000 0.459 64 A N 1.414 124.368 122.820 0.224 0.000 1.898 64 A HA -0.000 4.329 4.320 0.015 0.000 0.216 64 A C 2.063 179.889 177.584 0.404 0.000 1.181 64 A CA 1.077 53.313 52.037 0.331 0.000 0.620 64 A CB -0.709 18.523 19.000 0.387 0.000 0.819 64 A HN 0.476 nan 8.150 nan 0.000 0.442 65 I N -0.322 120.432 120.570 0.306 0.000 2.264 65 I HA -0.329 3.850 4.170 0.015 0.000 0.248 65 I C 2.741 179.013 176.117 0.258 0.000 1.111 65 I CA 1.382 62.885 61.300 0.339 0.000 1.382 65 I CB -0.371 37.764 38.000 0.226 0.000 1.060 65 I HN 0.460 nan 8.210 nan 0.000 0.418 66 Q N -0.168 119.739 119.800 0.178 0.000 2.124 66 Q HA -0.240 4.108 4.340 0.015 0.000 0.202 66 Q C 2.129 178.163 176.000 0.056 0.000 0.977 66 Q CA 1.671 57.518 55.803 0.072 0.000 0.850 66 Q CB -0.209 28.505 28.738 -0.040 0.000 0.901 66 Q HN 0.643 nan 8.270 nan 0.000 0.429 67 H N 0.426 119.566 119.070 0.117 0.000 2.389 67 H HA -0.089 4.475 4.556 0.013 0.000 0.299 67 H C 1.611 177.020 175.328 0.135 0.000 1.081 67 H CA 1.383 57.502 56.048 0.119 0.000 1.345 67 H CB 0.024 29.848 29.762 0.103 0.000 1.393 67 H HN 0.215 nan 8.280 nan 0.000 0.520 68 D N 0.355 120.892 120.400 0.228 0.000 2.097 68 D HA -0.118 4.531 4.640 0.015 0.000 0.195 68 D C 2.175 178.381 176.300 -0.156 0.000 0.989 68 D CA 0.802 54.788 54.000 -0.023 0.000 0.827 68 D CB -0.308 40.480 40.800 -0.020 0.000 0.966 68 D HN 0.311 nan 8.370 nan 0.000 0.456 69 L N -0.335 120.880 121.223 -0.013 0.000 2.131 69 L HA -0.126 4.223 4.340 0.015 0.000 0.210 69 L C 2.310 179.183 176.870 0.005 0.000 1.092 69 L CA 0.487 55.317 54.840 -0.017 0.000 0.759 69 L CB -0.322 41.783 42.059 0.077 0.000 0.903 69 L HN -0.032 nan 8.230 nan 0.000 0.435 70 F N 1.316 121.231 119.950 -0.059 0.000 2.113 70 F HA -0.219 4.318 4.527 0.016 0.000 0.297 70 F C 2.230 178.000 175.800 -0.049 0.000 1.103 70 F CA 1.676 59.648 58.000 -0.047 0.000 1.248 70 F CB -0.137 38.838 39.000 -0.041 0.000 0.999 70 F HN 0.090 nan 8.300 nan 0.000 0.475 71 D N 0.577 121.024 120.400 0.077 0.000 2.123 71 D HA -0.217 4.432 4.640 0.015 0.000 0.196 71 D C 2.441 178.649 176.300 -0.154 0.000 0.992 71 D CA 1.379 55.362 54.000 -0.028 0.000 0.833 71 D CB -0.716 40.056 40.800 -0.048 0.000 0.954 71 D HN 0.373 nan 8.370 nan 0.000 0.455 72 L N 0.597 121.691 121.223 -0.215 0.000 2.017 72 L HA -0.105 4.244 4.340 0.015 0.000 0.208 72 L C 2.280 179.056 176.870 -0.157 0.000 1.073 72 L CA 1.817 56.529 54.840 -0.214 0.000 0.745 72 L CB -0.532 41.377 42.059 -0.250 0.000 0.894 72 L HN 0.069 nan 8.230 nan 0.000 0.432 73 G N -1.115 107.573 108.800 -0.185 0.000 2.422 73 G HA2 -0.221 3.747 3.960 0.015 0.000 0.218 73 G HA3 -0.221 3.747 3.960 0.015 0.000 0.218 73 G C 1.441 176.216 174.900 -0.209 0.000 1.146 73 G CA 0.614 45.599 45.100 -0.192 0.000 0.769 73 G HN 0.563 nan 8.290 nan 0.000 0.547 74 G N 0.425 109.063 108.800 -0.269 0.000 2.421 74 G HA2 -0.194 3.774 3.960 0.015 0.000 0.216 74 G HA3 -0.194 3.774 3.960 0.015 0.000 0.216 74 G C 1.515 176.399 174.900 -0.028 0.000 1.171 74 G CA 1.147 46.132 45.100 -0.192 0.000 0.775 74 G HN 0.527 nan 8.290 nan 0.000 0.543 75 E N 0.037 120.248 120.200 0.018 0.000 2.085 75 E HA -0.093 4.266 4.350 0.015 0.000 0.194 75 E C 2.448 179.066 176.600 0.031 0.000 0.994 75 E CA 0.693 57.145 56.400 0.086 0.000 0.801 75 E CB -0.203 29.472 29.700 -0.042 0.000 0.743 75 E HN 0.473 nan 8.360 nan 0.000 0.453 76 L N -0.007 121.200 121.223 -0.026 0.000 2.291 76 L HA -0.130 4.219 4.340 0.015 0.000 0.214 76 L C 2.474 179.328 176.870 -0.028 0.000 1.120 76 L CA 0.271 55.095 54.840 -0.027 0.000 0.799 76 L CB -0.116 41.919 42.059 -0.041 0.000 0.925 76 L HN 0.346 nan 8.230 nan 0.000 0.446 77 C N -0.231 119.043 119.300 -0.044 0.000 2.468 77 C HA 0.077 4.546 4.460 0.015 0.000 0.277 77 C C 1.430 176.398 174.990 -0.037 0.000 1.400 77 C CA -0.011 58.976 59.018 -0.053 0.000 1.770 77 C CB -0.494 27.194 27.740 -0.088 0.000 1.905 77 C HN 0.254 nan 8.230 nan 0.000 0.519 78 I N 1.202 121.764 120.570 -0.013 0.000 2.460 78 I HA 0.200 4.378 4.170 0.015 0.000 0.277 78 I C -1.640 174.503 176.117 0.043 0.000 1.057 78 I CA -1.635 59.663 61.300 -0.004 0.000 1.179 78 I CB 1.111 39.079 38.000 -0.053 0.000 1.329 78 I HN -0.053 nan 8.210 nan 0.000 0.478 79 P HA -0.220 nan 4.420 nan 0.000 0.222 79 P C 0.994 178.317 177.300 0.039 0.000 1.159 79 P CA 1.209 64.322 63.100 0.022 0.000 0.920 79 P CB 0.147 31.853 31.700 0.010 0.000 0.793 80 G N -1.648 107.181 108.800 0.048 0.000 3.515 80 G HA2 0.327 4.296 3.960 0.015 0.000 0.288 80 G HA3 0.327 4.296 3.960 0.015 0.000 0.288 80 G C -0.731 174.248 174.900 0.131 0.000 1.012 80 G CA 0.244 45.380 45.100 0.061 0.000 1.689 80 G HN 0.270 nan 8.290 nan 0.000 0.572 81 H N -0.006 119.056 119.070 -0.012 0.000 3.003 81 H HA 0.686 5.252 4.556 0.016 0.000 0.327 81 H C -1.310 174.010 175.328 -0.013 0.000 1.353 81 H CA -0.092 55.948 56.048 -0.012 0.000 1.142 81 H CB 1.943 31.694 29.762 -0.019 0.000 1.864 81 H HN 0.484 nan 8.280 nan 0.000 0.529 82 A N 1.483 123.862 122.820 -0.735 0.000 2.497 82 A HA 0.677 5.006 4.320 0.015 0.000 0.280 82 A C -0.440 176.797 177.584 -0.578 0.000 1.065 82 A CA 0.150 51.909 52.037 -0.463 0.000 0.781 82 A CB 0.686 19.556 19.000 -0.216 0.000 1.289 82 A HN 0.955 nan 8.150 nan 0.000 0.415 83 A N 2.716 125.311 122.820 -0.375 0.000 2.013 83 A HA 0.465 4.794 4.320 0.015 0.000 0.204 83 A C 0.592 178.110 177.584 -0.109 0.000 1.262 83 A CA 0.542 52.465 52.037 -0.190 0.000 0.800 83 A CB 0.069 19.023 19.000 -0.077 0.000 0.909 83 A HN 0.635 nan 8.150 nan 0.000 0.472 84 I N 2.778 123.240 120.570 -0.181 0.000 2.396 84 I HA 0.247 4.426 4.170 0.015 0.000 0.289 84 I C 0.704 176.870 176.117 0.083 0.000 1.056 84 I CA 0.518 61.701 61.300 -0.195 0.000 1.365 84 I CB 0.110 37.954 38.000 -0.260 0.000 1.407 84 I HN 0.397 nan 8.210 nan 0.000 0.509 85 T N 0.627 115.412 114.554 0.386 0.000 2.883 85 T HA 0.285 4.643 4.350 0.015 0.000 0.284 85 T C 0.725 175.521 174.700 0.161 0.000 1.041 85 T CA -0.633 61.578 62.100 0.185 0.000 1.007 85 T CB 1.834 70.761 68.868 0.099 0.000 1.220 85 T HN 0.495 nan 8.240 nan 0.000 0.552 86 D N 0.202 120.644 120.400 0.069 0.000 2.221 86 D HA -0.050 4.598 4.640 0.015 0.000 0.204 86 D C 2.164 178.474 176.300 0.017 0.000 0.982 86 D CA 1.574 55.602 54.000 0.047 0.000 0.857 86 D CB -0.441 40.368 40.800 0.016 0.000 0.934 86 D HN 0.699 nan 8.370 nan 0.000 0.475 87 A N -0.334 122.459 122.820 -0.044 0.000 1.933 87 A HA -0.216 4.113 4.320 0.015 0.000 0.218 87 A C 1.988 179.481 177.584 -0.152 0.000 1.175 87 A CA 1.435 53.389 52.037 -0.139 0.000 0.628 87 A CB -0.779 18.086 19.000 -0.226 0.000 0.814 87 A HN 0.424 nan 8.150 nan 0.000 0.444 88 H N -0.207 118.881 119.070 0.030 0.000 2.333 88 H HA -0.001 4.563 4.556 0.014 0.000 0.302 88 H C 2.126 177.540 175.328 0.144 0.000 1.075 88 H CA 1.600 57.714 56.048 0.110 0.000 1.348 88 H CB -0.349 29.504 29.762 0.151 0.000 1.393 88 H HN 0.426 nan 8.280 nan 0.000 0.509 89 L N 0.328 121.705 121.223 0.257 0.000 2.046 89 L HA -0.132 4.217 4.340 0.015 0.000 0.208 89 L C 2.963 179.846 176.870 0.021 0.000 1.077 89 L CA 0.963 55.888 54.840 0.142 0.000 0.747 89 L CB -0.616 41.511 42.059 0.114 0.000 0.896 89 L HN 0.193 nan 8.230 nan 0.000 0.432 90 A N 0.232 123.043 122.820 -0.016 0.000 1.940 90 A HA -0.260 4.068 4.320 0.015 0.000 0.219 90 A C 2.452 179.940 177.584 -0.161 0.000 1.176 90 A CA 1.929 53.922 52.037 -0.074 0.000 0.631 90 A CB -0.610 18.342 19.000 -0.080 0.000 0.814 90 A HN 0.366 nan 8.150 nan 0.000 0.446 91 R N -0.416 119.942 120.500 -0.237 0.000 2.092 91 R HA -0.003 4.346 4.340 0.015 0.000 0.231 91 R C 1.887 177.804 176.300 -0.639 0.000 1.119 91 R CA 1.230 57.011 56.100 -0.532 0.000 0.970 91 R CB -0.340 29.580 30.300 -0.633 0.000 0.864 91 R HN 0.534 nan 8.270 nan 0.000 0.440 92 L N 0.478 121.548 121.223 -0.254 0.000 2.093 92 L HA -0.172 4.177 4.340 0.015 0.000 0.208 92 L C 1.794 178.691 176.870 0.045 0.000 1.085 92 L CA 1.109 55.958 54.840 0.015 0.000 0.755 92 L CB -0.470 41.580 42.059 -0.015 0.000 0.904 92 L HN 0.221 nan 8.230 nan 0.000 0.435 93 D N 0.268 120.651 120.400 -0.027 0.000 2.117 93 D HA -0.147 4.501 4.640 0.015 0.000 0.197 93 D C 2.106 178.417 176.300 0.017 0.000 0.987 93 D CA 1.575 55.579 54.000 0.007 0.000 0.829 93 D CB -0.319 40.472 40.800 -0.015 0.000 0.961 93 D HN 0.345 nan 8.370 nan 0.000 0.460 94 G N 0.253 109.009 108.800 -0.073 0.000 2.418 94 G HA2 -0.236 3.733 3.960 0.015 0.000 0.217 94 G HA3 -0.236 3.733 3.960 0.015 0.000 0.217 94 G C 1.374 176.327 174.900 0.089 0.000 1.158 94 G CA 0.395 45.455 45.100 -0.068 0.000 0.771 94 G HN 0.211 nan 8.290 nan 0.000 0.545 95 W N 0.708 122.066 121.300 0.096 0.000 2.358 95 W HA 0.120 4.786 4.660 0.010 0.000 0.303 95 W C 2.530 179.206 176.519 0.262 0.000 1.208 95 W CA 0.229 57.691 57.345 0.196 0.000 1.274 95 W CB -1.134 28.483 29.460 0.262 0.000 1.138 95 W HN 0.164 nan 8.180 nan 0.000 0.515 96 L N 0.146 121.608 121.223 0.398 0.000 2.012 96 L HA -0.230 4.119 4.340 0.015 0.000 0.210 96 L C 2.678 179.674 176.870 0.210 0.000 1.073 96 L CA 1.786 56.792 54.840 0.278 0.000 0.748 96 L CB -1.147 41.017 42.059 0.175 0.000 0.891 96 L HN -0.127 nan 8.230 nan 0.000 0.431 97 A N -0.841 122.075 122.820 0.159 0.000 1.898 97 A HA -0.296 4.033 4.320 0.015 0.000 0.216 97 A C 2.100 179.741 177.584 0.095 0.000 1.181 97 A CA 1.903 54.002 52.037 0.104 0.000 0.620 97 A CB -0.836 18.207 19.000 0.072 0.000 0.819 97 A HN 0.561 nan 8.150 nan 0.000 0.442 98 H N -1.706 117.370 119.070 0.011 0.000 2.290 98 H HA -0.193 4.371 4.556 0.013 0.000 0.298 98 H C 1.723 176.952 175.328 -0.164 0.000 1.087 98 H CA 2.434 58.413 56.048 -0.114 0.000 1.291 98 H CB -0.404 29.227 29.762 -0.218 0.000 1.369 98 H HN 0.516 nan 8.280 nan 0.000 0.492 99 Y N 0.105 120.355 120.300 -0.083 0.000 2.286 99 Y HA -0.026 4.532 4.550 0.013 0.000 0.293 99 Y C 2.613 178.457 175.900 -0.094 0.000 1.124 99 Y CA 1.270 59.272 58.100 -0.162 0.000 1.178 99 Y CB -0.596 37.850 38.460 -0.023 0.000 1.010 99 Y HN 0.351 nan 8.280 nan 0.000 0.536 100 N N -0.571 118.201 118.700 0.119 0.000 2.223 100 N HA -0.149 4.600 4.740 0.015 0.000 0.185 100 N C 2.056 177.579 175.510 0.023 0.000 1.016 100 N CA 0.785 53.883 53.050 0.081 0.000 0.863 100 N CB -0.350 38.191 38.487 0.091 0.000 0.983 100 N HN 0.397 nan 8.380 nan 0.000 0.429 101 G N -0.094 108.692 108.800 -0.023 0.000 2.484 101 G HA2 -0.190 3.779 3.960 0.015 0.000 0.218 101 G HA3 -0.190 3.779 3.960 0.015 0.000 0.218 101 G C 1.272 176.133 174.900 -0.065 0.000 1.130 101 G CA 0.237 45.311 45.100 -0.043 0.000 0.784 101 G HN 0.350 nan 8.290 nan 0.000 0.543 102 Q N -0.783 118.959 119.800 -0.097 0.000 2.389 102 Q HA 0.255 4.604 4.340 0.015 0.000 0.204 102 Q C 0.359 176.344 176.000 -0.024 0.000 0.944 102 Q CA 0.081 55.838 55.803 -0.076 0.000 0.908 102 Q CB 0.173 28.857 28.738 -0.091 0.000 1.002 102 Q HN 0.359 nan 8.270 nan 0.000 0.493 103 L N 2.030 123.250 121.223 -0.006 0.000 2.325 103 L HA 0.435 4.784 4.340 0.015 0.000 0.278 103 L C -2.036 174.838 176.870 0.006 0.000 1.023 103 L CA -2.233 52.609 54.840 0.003 0.000 0.811 103 L CB 0.948 43.015 42.059 0.013 0.000 1.249 103 L HN -0.029 nan 8.230 nan 0.000 0.431 104 P HA 0.282 nan 4.420 nan 0.000 0.274 104 P C -2.611 174.695 177.300 0.011 0.000 1.246 104 P CA -1.355 61.747 63.100 0.004 0.000 0.795 104 P CB -0.342 31.358 31.700 0.000 0.000 1.006 105 P HA 0.034 nan 4.420 nan 0.000 0.264 105 P C -0.446 176.859 177.300 0.008 0.000 1.183 105 P CA 0.077 63.182 63.100 0.008 0.000 0.763 105 P CB 0.078 31.777 31.700 -0.001 0.000 0.807 106 L N 3.526 124.760 121.223 0.018 0.000 2.282 106 L HA 0.186 4.535 4.340 0.015 0.000 0.287 106 L C 1.131 177.981 176.870 -0.033 0.000 1.075 106 L CA 0.238 55.089 54.840 0.019 0.000 0.839 106 L CB 0.399 42.505 42.059 0.080 0.000 1.219 106 L HN 0.251 nan 8.230 nan 0.000 0.434 107 E N 1.937 122.107 120.200 -0.049 0.000 2.122 107 E HA 0.052 4.411 4.350 0.015 0.000 0.190 107 E C -0.143 176.356 176.600 -0.167 0.000 0.977 107 E CA 0.899 57.246 56.400 -0.089 0.000 0.820 107 E CB 0.402 30.067 29.700 -0.058 0.000 0.770 107 E HN 0.675 nan 8.360 nan 0.000 0.462 108 E N -1.247 118.866 120.200 -0.145 0.000 2.320 108 E HA 0.362 4.721 4.350 0.015 0.000 0.264 108 E C -0.896 175.603 176.600 -0.168 0.000 0.923 108 E CA -0.752 55.521 56.400 -0.212 0.000 0.796 108 E CB 0.664 30.324 29.700 -0.067 0.000 1.262 108 E HN -0.075 nan 8.360 nan 0.000 0.428 109 F N 1.342 121.320 119.950 0.047 0.000 2.496 109 F HA 0.251 4.785 4.527 0.012 0.000 0.344 109 F C 0.868 176.708 175.800 0.067 0.000 1.155 109 F CA -0.182 57.855 58.000 0.062 0.000 1.302 109 F CB 0.151 39.172 39.000 0.036 0.000 1.159 109 F HN 0.254 nan 8.300 nan 0.000 0.595 110 I N 0.406 121.156 120.570 0.299 0.000 2.686 110 I HA 0.574 4.753 4.170 0.015 0.000 0.295 110 I C -1.541 174.641 176.117 0.108 0.000 1.114 110 I CA -1.026 60.375 61.300 0.168 0.000 1.038 110 I CB 2.034 40.114 38.000 0.134 0.000 1.238 110 I HN 0.327 nan 8.210 nan 0.000 0.420 111 L N 5.096 126.331 121.223 0.019 0.000 2.357 111 L HA 0.519 4.868 4.340 0.015 0.000 0.273 111 L C -1.961 174.788 176.870 -0.201 0.000 1.080 111 L CA -1.770 53.035 54.840 -0.059 0.000 0.803 111 L CB 0.819 42.855 42.059 -0.037 0.000 1.174 111 L HN 0.485 nan 8.230 nan 0.000 0.443 112 P HA 0.236 nan 4.420 nan 0.000 0.265 112 P C -0.144 177.014 177.300 -0.238 0.000 1.222 112 P CA 0.301 63.017 63.100 -0.640 0.000 0.767 112 P CB 0.927 32.368 31.700 -0.432 0.000 0.801 113 G N 0.786 109.517 108.800 -0.115 0.000 2.333 113 G HA2 0.532 4.500 3.960 0.015 0.000 0.288 113 G HA3 0.532 4.500 3.960 0.015 0.000 0.288 113 G C -0.482 174.435 174.900 0.027 0.000 1.286 113 G CA 0.701 45.797 45.100 -0.007 0.000 0.865 113 G HN 0.816 nan 8.290 nan 0.000 0.506 114 G N -1.022 107.785 108.800 0.012 0.000 2.395 114 G HA2 0.490 4.459 3.960 0.015 0.000 0.201 114 G HA3 0.490 4.459 3.960 0.015 0.000 0.201 114 G C 0.663 175.566 174.900 0.004 0.000 1.206 114 G CA 1.113 46.218 45.100 0.007 0.000 1.210 114 G HN 2.458 nan 8.290 nan 0.000 0.557 115 A N 0.085 122.904 122.820 -0.002 0.000 2.448 115 A HA 0.603 4.932 4.320 0.015 0.000 0.239 115 A C 1.657 179.239 177.584 -0.004 0.000 1.080 115 A CA 1.388 53.421 52.037 -0.007 0.000 0.779 115 A CB 0.224 19.215 19.000 -0.016 0.000 1.026 115 A HN 1.401 nan 8.150 nan 0.000 0.499 116 R N 1.055 121.552 120.500 -0.006 0.000 2.103 116 R HA -0.166 4.183 4.340 0.015 0.000 0.242 116 R C 1.991 178.285 176.300 -0.010 0.000 1.142 116 R CA 2.234 58.331 56.100 -0.004 0.000 0.960 116 R CB -0.744 29.552 30.300 -0.006 0.000 0.858 116 R HN 0.870 nan 8.270 nan 0.000 0.439 117 G N -0.292 108.494 108.800 -0.022 0.000 2.418 117 G HA2 -0.277 3.692 3.960 0.015 0.000 0.217 117 G HA3 -0.277 3.692 3.960 0.015 0.000 0.217 117 G C 1.510 176.379 174.900 -0.051 0.000 1.158 117 G CA 0.763 45.840 45.100 -0.038 0.000 0.771 117 G HN 0.499 nan 8.290 nan 0.000 0.545 118 A N 1.125 123.919 122.820 -0.044 0.000 1.898 118 A HA 0.311 4.640 4.320 0.015 0.000 0.216 118 A C 2.818 180.416 177.584 0.022 0.000 1.181 118 A CA 2.173 54.178 52.037 -0.053 0.000 0.620 118 A CB -0.779 18.205 19.000 -0.027 0.000 0.819 118 A HN 0.779 nan 8.150 nan 0.000 0.442 119 A N -0.222 122.632 122.820 0.057 0.000 1.902 119 A HA -0.051 4.278 4.320 0.015 0.000 0.217 119 A C 2.149 179.777 177.584 0.074 0.000 1.181 119 A CA 1.514 53.608 52.037 0.096 0.000 0.623 119 A CB -0.594 18.434 19.000 0.047 0.000 0.818 119 A HN 0.473 nan 8.150 nan 0.000 0.443 120 L N -0.917 120.318 121.223 0.021 0.000 2.141 120 L HA -0.154 4.194 4.340 0.015 0.000 0.209 120 L C 3.049 179.911 176.870 -0.012 0.000 1.094 120 L CA 0.848 55.692 54.840 0.007 0.000 0.763 120 L CB -0.499 41.554 42.059 -0.010 0.000 0.908 120 L HN 0.441 nan 8.230 nan 0.000 0.437 121 A N -0.884 121.898 122.820 -0.063 0.000 1.933 121 A HA -0.227 4.101 4.320 0.015 0.000 0.218 121 A C 2.105 179.608 177.584 -0.135 0.000 1.175 121 A CA 1.358 53.313 52.037 -0.136 0.000 0.628 121 A CB -0.689 18.168 19.000 -0.239 0.000 0.814 121 A HN 0.410 nan 8.150 nan 0.000 0.444 122 H N -0.968 118.093 119.070 -0.015 0.000 2.428 122 H HA -0.021 4.542 4.556 0.013 0.000 0.296 122 H C 2.252 177.596 175.328 0.026 0.000 1.062 122 H CA 1.552 57.611 56.048 0.019 0.000 1.350 122 H CB -0.127 29.645 29.762 0.018 0.000 1.403 122 H HN 0.311 nan 8.280 nan 0.000 0.533 123 V N 0.039 120.024 119.914 0.118 0.000 2.358 123 V HA -0.237 3.891 4.120 0.015 0.000 0.246 123 V C 2.747 178.873 176.094 0.053 0.000 1.047 123 V CA 1.336 63.680 62.300 0.074 0.000 1.035 123 V CB -0.584 31.267 31.823 0.047 0.000 0.658 123 V HN 0.478 nan 8.190 nan 0.000 0.452 124 C N -0.344 118.975 119.300 0.031 0.000 2.413 124 C HA -0.174 4.295 4.460 0.015 0.000 0.276 124 C C 2.907 177.918 174.990 0.035 0.000 1.248 124 C CA 1.488 60.519 59.018 0.021 0.000 1.742 124 C CB -1.191 26.547 27.740 -0.004 0.000 2.017 124 C HN 0.562 nan 8.230 nan 0.000 0.481 125 R N 1.147 121.673 120.500 0.044 0.000 2.080 125 R HA -0.177 4.172 4.340 0.015 0.000 0.236 125 R C 2.266 178.614 176.300 0.080 0.000 1.137 125 R CA 2.493 58.636 56.100 0.072 0.000 0.943 125 R CB -0.638 29.735 30.300 0.121 0.000 0.846 125 R HN 0.705 nan 8.270 nan 0.000 0.431 126 T N -1.970 112.637 114.554 0.089 0.000 2.867 126 T HA -0.034 4.325 4.350 0.015 0.000 0.268 126 T C 1.957 176.686 174.700 0.049 0.000 1.057 126 T CA 1.219 63.360 62.100 0.069 0.000 1.136 126 T CB -0.336 68.572 68.868 0.066 0.000 0.874 126 T HN 0.076 nan 8.240 nan 0.000 0.466 127 V N 0.706 120.648 119.914 0.046 0.000 2.548 127 V HA -0.106 4.022 4.120 0.015 0.000 0.249 127 V C 3.040 179.159 176.094 0.041 0.000 1.055 127 V CA 1.241 63.563 62.300 0.038 0.000 1.065 127 V CB -0.862 30.981 31.823 0.034 0.000 0.681 127 V HN 0.769 nan 8.190 nan 0.000 0.462 128 C N 0.500 119.828 119.300 0.047 0.000 2.446 128 C HA -0.126 4.342 4.460 0.015 0.000 0.277 128 C C 2.987 178.005 174.990 0.047 0.000 1.275 128 C CA 1.080 60.130 59.018 0.053 0.000 1.727 128 C CB -0.996 26.776 27.740 0.054 0.000 2.010 128 C HN 0.520 nan 8.230 nan 0.000 0.486 129 R N -0.065 120.460 120.500 0.043 0.000 2.115 129 R HA -0.082 4.266 4.340 0.015 0.000 0.230 129 R C 2.494 178.812 176.300 0.029 0.000 1.111 129 R CA 1.408 57.529 56.100 0.034 0.000 0.976 129 R CB -0.377 29.942 30.300 0.032 0.000 0.870 129 R HN 0.592 nan 8.270 nan 0.000 0.445 130 R N 0.671 121.188 120.500 0.030 0.000 2.092 130 R HA -0.048 4.300 4.340 0.015 0.000 0.231 130 R C 2.061 178.375 176.300 0.024 0.000 1.119 130 R CA 1.412 57.526 56.100 0.024 0.000 0.970 130 R CB -0.175 30.138 30.300 0.022 0.000 0.864 130 R HN 0.177 nan 8.270 nan 0.000 0.440 131 A N 0.861 123.699 122.820 0.030 0.000 1.930 131 A HA -0.204 4.124 4.320 0.015 0.000 0.217 131 A C 2.032 179.636 177.584 0.033 0.000 1.175 131 A CA 1.609 53.665 52.037 0.031 0.000 0.627 131 A CB -0.581 18.444 19.000 0.042 0.000 0.815 131 A HN 0.633 nan 8.150 nan 0.000 0.443 132 E N -0.124 120.098 120.200 0.037 0.000 2.110 132 E HA -0.214 4.145 4.350 0.015 0.000 0.193 132 E C 2.183 178.798 176.600 0.025 0.000 0.988 132 E CA 1.117 57.538 56.400 0.035 0.000 0.804 132 E CB -0.125 29.596 29.700 0.035 0.000 0.745 132 E HN 0.594 nan 8.360 nan 0.000 0.458 133 R N 0.012 120.524 120.500 0.020 0.000 2.096 133 R HA -0.053 4.296 4.340 0.015 0.000 0.235 133 R C 2.570 178.877 176.300 0.013 0.000 1.127 133 R CA 1.426 57.535 56.100 0.014 0.000 0.968 133 R CB -0.141 30.166 30.300 0.012 0.000 0.861 133 R HN 0.110 nan 8.270 nan 0.000 0.440 134 S N 0.926 116.634 115.700 0.013 0.000 2.383 134 S HA -0.032 4.447 4.470 0.015 0.000 0.227 134 S C 1.962 176.568 174.600 0.009 0.000 1.026 134 S CA 0.839 59.045 58.200 0.010 0.000 0.981 134 S CB -0.067 63.139 63.200 0.009 0.000 0.818 134 S HN 0.210 nan 8.310 nan 0.000 0.472 135 I N 1.011 121.589 120.570 0.014 0.000 2.252 135 I HA -0.122 4.057 4.170 0.015 0.000 0.245 135 I C 2.133 178.257 176.117 0.012 0.000 1.102 135 I CA 0.795 62.103 61.300 0.013 0.000 1.385 135 I CB -0.335 37.678 38.000 0.022 0.000 1.064 135 I HN 0.136 nan 8.210 nan 0.000 0.414 136 V N 1.027 120.950 119.914 0.014 0.000 2.343 136 V HA -0.301 3.827 4.120 0.015 0.000 0.247 136 V C 2.708 178.807 176.094 0.008 0.000 1.051 136 V CA 2.001 64.308 62.300 0.011 0.000 1.036 136 V CB -0.936 30.894 31.823 0.011 0.000 0.654 136 V HN 0.498 nan 8.190 nan 0.000 0.451 137 A N -0.245 122.579 122.820 0.007 0.000 1.933 137 A HA -0.207 4.121 4.320 0.015 0.000 0.218 137 A C 2.154 179.740 177.584 0.004 0.000 1.175 137 A CA 2.072 54.112 52.037 0.005 0.000 0.628 137 A CB -0.558 18.445 19.000 0.004 0.000 0.814 137 A HN 0.466 nan 8.150 nan 0.000 0.444 138 L N 0.171 121.396 121.223 0.004 0.000 2.046 138 L HA -0.015 4.334 4.340 0.015 0.000 0.208 138 L C 2.323 179.194 176.870 0.003 0.000 1.077 138 L CA 2.288 57.129 54.840 0.002 0.000 0.747 138 L CB -1.046 41.013 42.059 0.001 0.000 0.896 138 L HN 0.281 nan 8.230 nan 0.000 0.432 139 G N -1.273 107.529 108.800 0.004 0.000 2.470 139 G HA2 -0.173 3.796 3.960 0.015 0.000 0.220 139 G HA3 -0.173 3.796 3.960 0.015 0.000 0.220 139 G C 1.489 176.391 174.900 0.004 0.000 1.121 139 G CA 0.614 45.716 45.100 0.005 0.000 0.766 139 G HN 0.622 nan 8.290 nan 0.000 0.553 140 A N 0.709 123.531 122.820 0.004 0.000 2.119 140 A HA 0.215 4.543 4.320 0.015 0.000 0.216 140 A C 2.469 180.054 177.584 0.002 0.000 1.152 140 A CA 1.908 53.947 52.037 0.003 0.000 0.708 140 A CB -0.144 18.858 19.000 0.003 0.000 0.805 140 A HN 0.633 nan 8.150 nan 0.000 0.460 141 S N -1.648 114.053 115.700 0.002 0.000 2.520 141 S HA 0.289 4.767 4.470 0.015 0.000 0.219 141 S C 0.247 174.848 174.600 0.001 0.000 1.028 141 S CA -0.217 57.983 58.200 0.001 0.000 0.921 141 S CB 0.233 63.434 63.200 0.000 0.000 0.844 141 S HN 0.490 nan 8.310 nan 0.000 0.495 142 E N 0.980 121.181 120.200 0.001 0.000 2.390 142 E HA 0.469 4.828 4.350 0.015 0.000 0.277 142 E C -3.191 173.411 176.600 0.002 0.000 0.939 142 E CA -2.463 53.938 56.400 0.002 0.000 0.769 142 E CB 1.776 31.477 29.700 0.001 0.000 1.251 142 E HN 0.052 nan 8.360 nan 0.000 0.450 143 P HA 0.147 nan 4.420 nan 0.000 0.268 143 P C -1.298 176.004 177.300 0.003 0.000 1.205 143 P CA -0.173 62.929 63.100 0.003 0.000 0.771 143 P CB 0.412 32.114 31.700 0.003 0.000 0.858 144 L N 2.752 123.976 121.223 0.003 0.000 2.526 144 L HA 0.356 4.705 4.340 0.015 0.000 0.263 144 L C -0.576 176.295 176.870 0.002 0.000 0.943 144 L CA -0.665 54.176 54.840 0.002 0.000 0.859 144 L CB 1.435 43.496 42.059 0.003 0.000 1.313 144 L HN 0.349 nan 8.230 nan 0.000 0.406 145 N N 3.532 122.231 118.700 -0.001 0.000 2.371 145 N HA 0.138 4.887 4.740 0.015 0.000 0.243 145 N C 0.509 176.023 175.510 0.007 0.000 1.287 145 N CA 0.362 53.412 53.050 0.000 0.000 0.911 145 N CB 1.491 39.973 38.487 -0.007 0.000 1.142 145 N HN 0.765 nan 8.380 nan 0.000 0.451 146 A N 1.222 124.050 122.820 0.013 0.000 2.067 146 A HA 0.182 4.511 4.320 0.015 0.000 0.217 146 A C 2.240 179.846 177.584 0.036 0.000 1.156 146 A CA 1.106 53.157 52.037 0.023 0.000 0.683 146 A CB -0.924 18.090 19.000 0.022 0.000 0.808 146 A HN 0.897 nan 8.150 nan 0.000 0.455 147 A N 1.069 123.910 122.820 0.035 0.000 1.915 147 A HA -0.167 4.162 4.320 0.015 0.000 0.220 147 A C 0.242 177.876 177.584 0.082 0.000 1.198 147 A CA 2.268 54.340 52.037 0.059 0.000 0.647 147 A CB -1.772 17.250 19.000 0.037 0.000 0.825 147 A HN 0.455 nan 8.150 nan 0.000 0.456 148 P HA -0.183 nan 4.420 nan 0.000 0.214 148 P C 1.837 179.196 177.300 0.098 0.000 1.163 148 P CA 1.647 64.777 63.100 0.051 0.000 0.883 148 P CB -0.146 31.559 31.700 0.009 0.000 0.788 149 R N 0.033 120.574 120.500 0.069 0.000 2.081 149 R HA -0.093 4.256 4.340 0.015 0.000 0.235 149 R C 2.276 178.622 176.300 0.078 0.000 1.131 149 R CA 1.434 57.573 56.100 0.065 0.000 0.960 149 R CB -0.301 30.023 30.300 0.041 0.000 0.856 149 R HN 0.033 nan 8.270 nan 0.000 0.436 150 R N -0.878 119.671 120.500 0.081 0.000 2.096 150 R HA -0.200 4.149 4.340 0.015 0.000 0.235 150 R C 2.199 178.555 176.300 0.094 0.000 1.127 150 R CA 1.855 58.001 56.100 0.075 0.000 0.968 150 R CB -0.505 29.838 30.300 0.072 0.000 0.861 150 R HN 0.331 nan 8.270 nan 0.000 0.440 151 Y N 1.290 121.612 120.300 0.036 0.000 2.114 151 Y HA -0.253 4.301 4.550 0.005 0.000 0.284 151 Y C 2.254 178.189 175.900 0.059 0.000 1.143 151 Y CA 1.787 59.918 58.100 0.052 0.000 1.135 151 Y CB -0.258 38.223 38.460 0.036 0.000 0.980 151 Y HN -0.088 nan 8.280 nan 0.000 0.499 152 V N -0.585 119.450 119.914 0.203 0.000 2.626 152 V HA -0.242 3.887 4.120 0.015 0.000 0.252 152 V C 2.135 178.244 176.094 0.026 0.000 1.067 152 V CA 2.220 64.591 62.300 0.117 0.000 1.081 152 V CB -1.058 30.849 31.823 0.140 0.000 0.686 152 V HN 0.605 nan 8.190 nan 0.000 0.468 153 N N 1.185 119.899 118.700 0.023 0.000 2.142 153 N HA -0.195 4.554 4.740 0.015 0.000 0.186 153 N C 2.145 177.646 175.510 -0.015 0.000 1.023 153 N CA 1.961 55.016 53.050 0.009 0.000 0.852 153 N CB -0.135 38.361 38.487 0.015 0.000 0.998 153 N HN 0.538 nan 8.380 nan 0.000 0.424 154 R N 0.203 120.673 120.500 -0.050 0.000 2.075 154 R HA -0.080 4.269 4.340 0.015 0.000 0.232 154 R C 2.256 178.514 176.300 -0.070 0.000 1.126 154 R CA 0.769 56.832 56.100 -0.061 0.000 0.963 154 R CB -0.382 29.859 30.300 -0.097 0.000 0.858 154 R HN 0.187 nan 8.270 nan 0.000 0.435 155 L N 1.141 122.274 121.223 -0.151 0.000 2.083 155 L HA -0.177 4.172 4.340 0.015 0.000 0.209 155 L C 2.247 179.111 176.870 -0.010 0.000 1.083 155 L CA 2.148 56.927 54.840 -0.101 0.000 0.752 155 L CB -0.613 41.368 42.059 -0.129 0.000 0.899 155 L HN 0.174 nan 8.230 nan 0.000 0.433 156 S N -1.657 114.047 115.700 0.007 0.000 2.382 156 S HA -0.189 4.290 4.470 0.015 0.000 0.228 156 S C 1.741 176.380 174.600 0.064 0.000 1.027 156 S CA 1.193 59.416 58.200 0.038 0.000 0.991 156 S CB -0.756 62.466 63.200 0.036 0.000 0.823 156 S HN 0.528 nan 8.310 nan 0.000 0.469 157 D N 1.314 121.743 120.400 0.049 0.000 2.144 157 D HA 0.010 4.658 4.640 0.015 0.000 0.200 157 D C 1.895 178.274 176.300 0.132 0.000 0.978 157 D CA 0.781 54.829 54.000 0.079 0.000 0.833 157 D CB -0.450 40.377 40.800 0.045 0.000 0.961 157 D HN 0.370 nan 8.370 nan 0.000 0.470 158 L N 0.830 122.105 121.223 0.086 0.000 2.017 158 L HA -0.084 4.265 4.340 0.015 0.000 0.208 158 L C 2.160 179.035 176.870 0.008 0.000 1.073 158 L CA 1.354 56.240 54.840 0.077 0.000 0.745 158 L CB -0.710 41.400 42.059 0.085 0.000 0.894 158 L HN -0.013 nan 8.230 nan 0.000 0.432 159 L N -1.557 119.665 121.223 -0.002 0.000 2.127 159 L HA -0.251 4.098 4.340 0.015 0.000 0.211 159 L C 2.448 179.262 176.870 -0.094 0.000 1.089 159 L CA 1.482 56.282 54.840 -0.065 0.000 0.757 159 L CB -0.694 41.345 42.059 -0.033 0.000 0.899 159 L HN 0.322 nan 8.230 nan 0.000 0.434 160 F N 0.195 120.075 119.950 -0.118 0.000 2.102 160 F HA -0.201 4.338 4.527 0.020 0.000 0.298 160 F C 2.270 178.003 175.800 -0.112 0.000 1.105 160 F CA 1.627 59.561 58.000 -0.110 0.000 1.239 160 F CB -0.277 38.728 39.000 0.008 0.000 0.991 160 F HN -0.264 nan 8.300 nan 0.000 0.474 161 V N 0.860 120.795 119.914 0.034 0.000 2.343 161 V HA -0.304 3.824 4.120 0.015 0.000 0.247 161 V C 2.487 178.458 176.094 -0.205 0.000 1.051 161 V CA 1.882 64.151 62.300 -0.052 0.000 1.036 161 V CB -0.758 31.119 31.823 0.089 0.000 0.654 161 V HN 0.388 nan 8.190 nan 0.000 0.451 162 L N -0.009 121.058 121.223 -0.260 0.000 2.141 162 L HA -0.134 4.215 4.340 0.015 0.000 0.209 162 L C 2.696 179.376 176.870 -0.315 0.000 1.094 162 L CA 1.285 55.911 54.840 -0.355 0.000 0.763 162 L CB -0.749 41.085 42.059 -0.375 0.000 0.908 162 L HN 0.377 nan 8.230 nan 0.000 0.437 163 A N 0.346 122.937 122.820 -0.381 0.000 1.902 163 A HA -0.196 4.133 4.320 0.015 0.000 0.217 163 A C 2.387 179.801 177.584 -0.284 0.000 1.181 163 A CA 1.362 53.151 52.037 -0.413 0.000 0.623 163 A CB -0.388 18.102 19.000 -0.849 0.000 0.818 163 A HN 0.329 nan 8.150 nan 0.000 0.443 164 R N -0.702 119.610 120.500 -0.314 0.000 2.075 164 R HA -0.061 4.288 4.340 0.015 0.000 0.232 164 R C 2.015 178.233 176.300 -0.137 0.000 1.126 164 R CA 1.383 57.358 56.100 -0.207 0.000 0.963 164 R CB -0.577 29.595 30.300 -0.215 0.000 0.858 164 R HN 0.390 nan 8.270 nan 0.000 0.435 165 V N 1.730 121.555 119.914 -0.149 0.000 2.343 165 V HA -0.218 3.911 4.120 0.015 0.000 0.247 165 V C 2.326 178.363 176.094 -0.096 0.000 1.051 165 V CA 1.612 63.850 62.300 -0.103 0.000 1.036 165 V CB -0.428 31.314 31.823 -0.135 0.000 0.654 165 V HN 0.286 nan 8.190 nan 0.000 0.451 166 L N -0.023 121.123 121.223 -0.129 0.000 2.083 166 L HA -0.158 4.191 4.340 0.015 0.000 0.209 166 L C 2.503 179.332 176.870 -0.068 0.000 1.083 166 L CA 1.345 56.125 54.840 -0.100 0.000 0.752 166 L CB -0.745 41.243 42.059 -0.118 0.000 0.899 166 L HN 0.402 nan 8.230 nan 0.000 0.433 167 N N 0.116 118.775 118.700 -0.069 0.000 2.084 167 N HA -0.146 4.603 4.740 0.015 0.000 0.190 167 N C 1.940 177.429 175.510 -0.035 0.000 1.030 167 N CA 1.075 54.099 53.050 -0.044 0.000 0.849 167 N CB -0.124 38.339 38.487 -0.041 0.000 1.012 167 N HN 0.282 nan 8.380 nan 0.000 0.423 168 R N 1.091 121.569 120.500 -0.037 0.000 2.094 168 R HA -0.078 4.271 4.340 0.015 0.000 0.239 168 R C 2.108 178.396 176.300 -0.019 0.000 1.137 168 R CA 1.359 57.444 56.100 -0.025 0.000 0.943 168 R CB -0.999 29.287 30.300 -0.023 0.000 0.850 168 R HN 0.219 nan 8.270 nan 0.000 0.433 169 A N 1.177 123.983 122.820 -0.023 0.000 1.969 169 A HA 0.032 4.361 4.320 0.015 0.000 0.218 169 A C 2.292 179.866 177.584 -0.017 0.000 1.169 169 A CA 1.608 53.636 52.037 -0.016 0.000 0.635 169 A CB -0.345 18.644 19.000 -0.018 0.000 0.810 169 A HN 0.390 nan 8.150 nan 0.000 0.445 170 A N -1.419 121.388 122.820 -0.022 0.000 2.132 170 A HA 0.462 4.791 4.320 0.015 0.000 0.213 170 A C 1.559 179.134 177.584 -0.014 0.000 1.154 170 A CA 1.259 53.285 52.037 -0.019 0.000 0.753 170 A CB -1.045 17.941 19.000 -0.023 0.000 0.826 170 A HN 2.065 nan 8.150 nan 0.000 0.469 171 G N 0.000 108.791 108.800 -0.014 0.000 5.446 171 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 171 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 171 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 171 G HN 0.000 nan 8.290 nan 0.000 0.925