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 3ccs_1_J DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPHKKQR GREAFESVRV DATA SEQUENCE YLGNPYDEDG EVLDGTSLDR LSNIKFVTLG EISETLGANK TW 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.664 177.584 0.133 0.000 1.274 4 A CA 0.000 52.084 52.037 0.079 0.000 0.836 4 A CB 0.000 19.039 19.000 0.065 0.000 0.831 5 E N 0.143 120.428 120.200 0.141 0.000 2.415 5 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 5 E C -1.239 175.553 176.600 0.320 0.000 1.038 5 E CA 0.663 57.181 56.400 0.198 0.000 0.921 5 E CB 0.642 30.418 29.700 0.126 0.000 0.950 5 E HN 0.508 nan 8.360 nan 0.000 0.438 6 F N 2.839 122.883 119.950 0.156 0.000 2.831 6 F HA 0.084 4.611 4.527 -0.000 0.000 0.346 6 F C -0.882 174.979 175.800 0.102 0.000 1.224 6 F CA -1.017 57.078 58.000 0.159 0.000 1.048 6 F CB 1.181 40.346 39.000 0.275 0.000 1.339 6 F HN 0.283 nan 8.300 nan 0.000 0.514 7 D N 5.242 125.481 120.400 -0.269 0.000 2.489 7 D HA 0.254 4.894 4.640 -0.000 0.000 0.237 7 D C -0.290 175.716 176.300 -0.490 0.000 1.212 7 D CA 0.326 54.140 54.000 -0.311 0.000 1.058 7 D CB 0.534 41.207 40.800 -0.211 0.000 1.098 7 D HN 0.589 nan 8.370 nan 0.000 0.509 8 A N 3.569 126.134 122.820 -0.425 0.000 2.320 8 A HA 0.202 4.522 4.320 -0.000 0.000 0.287 8 A C 0.901 178.352 177.584 -0.221 0.000 1.181 8 A CA -0.621 51.217 52.037 -0.332 0.000 0.831 8 A CB 0.801 19.742 19.000 -0.099 0.000 1.102 8 A HN 0.386 nan 8.150 nan 0.000 0.513 9 D N 1.096 121.398 120.400 -0.164 0.000 2.091 9 D HA 0.016 4.656 4.640 -0.000 0.000 0.199 9 D C 0.538 176.791 176.300 -0.079 0.000 0.980 9 D CA 1.547 55.480 54.000 -0.111 0.000 0.831 9 D CB -0.122 40.631 40.800 -0.079 0.000 0.987 9 D HN 0.295 nan 8.370 nan 0.000 0.460 10 V N 1.143 121.030 119.914 -0.044 0.000 2.581 10 V HA 0.415 4.535 4.120 -0.000 0.000 0.303 10 V C 0.002 176.109 176.094 0.022 0.000 1.041 10 V CA -0.724 61.569 62.300 -0.012 0.000 0.907 10 V CB 2.436 34.264 31.823 0.009 0.000 0.994 10 V HN -0.049 nan 8.190 nan 0.000 0.442 11 I N 3.843 124.429 120.570 0.027 0.000 2.439 11 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 11 I C -0.821 175.329 176.117 0.055 0.000 1.021 11 I CA -0.688 60.660 61.300 0.080 0.000 1.091 11 I CB 2.048 40.097 38.000 0.081 0.000 1.242 11 I HN 0.282 nan 8.210 nan 0.000 0.439 12 V N 4.213 124.158 119.914 0.051 0.000 2.435 12 V HA 0.255 4.375 4.120 -0.000 0.000 0.290 12 V C -0.414 175.677 176.094 -0.004 0.000 1.030 12 V CA -0.548 61.762 62.300 0.017 0.000 0.881 12 V CB 1.984 33.810 31.823 0.005 0.000 0.983 12 V HN 0.652 nan 8.190 nan 0.000 0.445 13 D N 3.337 123.738 120.400 0.001 0.000 2.396 13 D HA 0.517 5.157 4.640 -0.000 0.000 0.225 13 D C 0.846 177.141 176.300 -0.009 0.000 1.121 13 D CA 0.091 54.087 54.000 -0.006 0.000 0.853 13 D CB 1.683 42.486 40.800 0.006 0.000 1.043 13 D HN 0.607 nan 8.370 nan 0.000 0.500 14 A N 4.690 127.489 122.820 -0.035 0.000 2.066 14 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 14 A C 1.512 179.120 177.584 0.039 0.000 1.157 14 A CA 0.188 52.226 52.037 0.002 0.000 0.670 14 A CB -0.330 18.635 19.000 -0.060 0.000 0.804 14 A HN 0.621 nan 8.150 nan 0.000 0.453 15 R N 0.797 121.307 120.500 0.018 0.000 2.584 15 R HA -0.092 4.248 4.340 -0.000 0.000 0.315 15 R C -0.769 175.544 176.300 0.021 0.000 0.863 15 R CA 0.939 57.053 56.100 0.024 0.000 1.139 15 R CB -0.439 29.872 30.300 0.019 0.000 0.880 15 R HN 0.419 nan 8.270 nan 0.000 0.413 16 D N 1.475 121.888 120.400 0.023 0.000 2.945 16 D HA -0.178 4.462 4.640 -0.000 0.000 0.225 16 D C -1.050 175.232 176.300 -0.029 0.000 1.158 16 D CA 1.198 55.187 54.000 -0.018 0.000 0.805 16 D CB -1.483 39.296 40.800 -0.036 0.000 1.098 16 D HN 0.445 nan 8.370 nan 0.000 0.426 17 C N 0.464 119.773 119.300 0.016 0.000 2.379 17 C HA 0.543 5.003 4.460 -0.000 0.000 0.323 17 C C 1.139 176.160 174.990 0.052 0.000 1.262 17 C CA -1.222 57.813 59.018 0.029 0.000 1.581 17 C CB 0.673 28.447 27.740 0.056 0.000 2.221 17 C HN 0.236 nan 8.230 nan 0.000 0.497 18 I N 4.316 124.899 120.570 0.022 0.000 2.907 18 I HA -0.141 4.029 4.170 -0.000 0.000 0.285 18 I C 1.836 177.975 176.117 0.036 0.000 1.189 18 I CA 0.450 61.761 61.300 0.019 0.000 1.376 18 I CB 0.211 38.213 38.000 0.004 0.000 1.420 18 I HN 0.873 nan 8.210 nan 0.000 0.544 19 M N 5.832 125.432 119.600 0.001 0.000 2.151 19 M HA -0.255 4.225 4.480 -0.000 0.000 0.256 19 M C 2.097 178.291 176.300 -0.177 0.000 1.072 19 M CA 2.792 58.003 55.300 -0.149 0.000 1.090 19 M CB -0.534 31.864 32.600 -0.336 0.000 1.294 19 M HN 0.766 nan 8.290 nan 0.000 0.415 20 G N -0.020 108.710 108.800 -0.117 0.000 2.476 20 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 20 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 20 G C 1.491 176.388 174.900 -0.006 0.000 1.164 20 G CA 1.231 46.289 45.100 -0.068 0.000 0.768 20 G HN 0.565 nan 8.290 nan 0.000 0.560 21 R N -0.354 120.156 120.500 0.017 0.000 2.096 21 R HA -0.015 4.325 4.340 -0.000 0.000 0.235 21 R C 2.668 179.014 176.300 0.077 0.000 1.127 21 R CA 1.126 57.251 56.100 0.041 0.000 0.968 21 R CB -0.485 29.835 30.300 0.033 0.000 0.861 21 R HN 0.328 nan 8.270 nan 0.000 0.440 22 V N 0.894 120.882 119.914 0.123 0.000 2.358 22 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 22 V C 2.436 178.667 176.094 0.229 0.000 1.047 22 V CA 1.920 64.338 62.300 0.197 0.000 1.035 22 V CB -0.658 31.370 31.823 0.343 0.000 0.658 22 V HN 0.397 nan 8.190 nan 0.000 0.452 23 A N -0.659 122.304 122.820 0.237 0.000 1.902 23 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 23 A C 2.556 180.222 177.584 0.137 0.000 1.181 23 A CA 2.202 54.374 52.037 0.225 0.000 0.623 23 A CB -0.825 18.224 19.000 0.082 0.000 0.818 23 A HN 0.472 nan 8.150 nan 0.000 0.443 24 S N -0.929 114.824 115.700 0.089 0.000 2.383 24 S HA -0.238 4.232 4.470 -0.000 0.000 0.229 24 S C 2.162 176.807 174.600 0.074 0.000 1.030 24 S CA 1.866 60.106 58.200 0.068 0.000 1.002 24 S CB -0.314 62.914 63.200 0.047 0.000 0.829 24 S HN 0.696 nan 8.310 nan 0.000 0.467 25 Q N -0.245 119.603 119.800 0.081 0.000 2.096 25 Q HA 0.021 4.361 4.340 -0.000 0.000 0.197 25 Q C 2.270 178.320 176.000 0.083 0.000 0.964 25 Q CA 1.340 57.187 55.803 0.073 0.000 0.838 25 Q CB -0.132 28.646 28.738 0.066 0.000 0.906 25 Q HN 0.434 nan 8.270 nan 0.000 0.444 26 V N 1.033 121.012 119.914 0.109 0.000 2.469 26 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 26 V C 2.160 178.322 176.094 0.114 0.000 1.064 26 V CA 1.862 64.230 62.300 0.113 0.000 1.066 26 V CB -0.854 31.056 31.823 0.144 0.000 0.667 26 V HN 0.377 nan 8.190 nan 0.000 0.461 27 A N 0.159 123.051 122.820 0.120 0.000 1.872 27 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 27 A C 2.204 179.843 177.584 0.091 0.000 1.187 27 A CA 1.659 53.767 52.037 0.119 0.000 0.614 27 A CB -0.528 18.539 19.000 0.113 0.000 0.826 27 A HN 0.531 nan 8.150 nan 0.000 0.442 28 E N 0.349 120.594 120.200 0.074 0.000 2.130 28 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 28 E C 2.054 178.687 176.600 0.054 0.000 0.998 28 E CA 2.215 58.650 56.400 0.058 0.000 0.806 28 E CB -0.328 29.401 29.700 0.049 0.000 0.738 28 E HN 0.738 nan 8.360 nan 0.000 0.459 29 Q N -0.696 119.139 119.800 0.058 0.000 2.096 29 Q HA 0.032 4.372 4.340 -0.000 0.000 0.197 29 Q C 2.286 178.318 176.000 0.054 0.000 0.964 29 Q CA 1.093 56.926 55.803 0.050 0.000 0.838 29 Q CB -0.176 28.591 28.738 0.048 0.000 0.906 29 Q HN 0.407 nan 8.270 nan 0.000 0.444 30 A N 1.082 123.946 122.820 0.073 0.000 1.978 30 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 30 A C 1.999 179.627 177.584 0.074 0.000 1.170 30 A CA 1.057 53.143 52.037 0.081 0.000 0.636 30 A CB -0.621 18.447 19.000 0.113 0.000 0.810 30 A HN 0.294 nan 8.150 nan 0.000 0.448 31 L N -0.785 120.481 121.223 0.071 0.000 2.376 31 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 31 L C 0.783 177.680 176.870 0.044 0.000 1.133 31 L CA 0.765 55.641 54.840 0.061 0.000 0.816 31 L CB -0.203 41.890 42.059 0.058 0.000 0.933 31 L HN 0.234 nan 8.230 nan 0.000 0.449 32 D N -0.352 120.072 120.400 0.039 0.000 2.368 32 D HA 0.173 4.813 4.640 -0.000 0.000 0.218 32 D C 1.392 177.706 176.300 0.022 0.000 1.112 32 D CA 0.710 54.726 54.000 0.028 0.000 0.834 32 D CB 0.702 41.516 40.800 0.024 0.000 0.953 32 D HN 0.246 nan 8.370 nan 0.000 0.505 33 G N 0.679 109.495 108.800 0.027 0.000 2.141 33 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 33 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 33 G C 0.063 174.968 174.900 0.008 0.000 0.982 33 G CA -0.386 44.725 45.100 0.018 0.000 0.662 33 G HN 0.210 nan 8.290 nan 0.000 0.527 34 E N 1.297 121.507 120.200 0.016 0.000 2.259 34 E HA 0.339 4.689 4.350 -0.000 0.000 0.281 34 E C 0.079 176.685 176.600 0.009 0.000 1.037 34 E CA 0.067 56.470 56.400 0.006 0.000 0.854 34 E CB 0.863 30.573 29.700 0.017 0.000 1.051 34 E HN 0.193 nan 8.360 nan 0.000 0.409 35 T N 2.796 117.330 114.554 -0.033 0.000 3.414 35 T HA 0.196 4.546 4.350 -0.000 0.000 0.304 35 T C 0.585 175.280 174.700 -0.008 0.000 1.241 35 T CA -0.405 61.658 62.100 -0.062 0.000 1.076 35 T CB -0.227 68.496 68.868 -0.241 0.000 1.134 35 T HN 0.093 nan 8.240 nan 0.000 0.759 36 V N 1.729 121.697 119.914 0.091 0.000 2.881 36 V HA 0.650 4.770 4.120 -0.000 0.000 0.303 36 V C 0.525 176.781 176.094 0.269 0.000 1.070 36 V CA -0.835 61.543 62.300 0.130 0.000 1.074 36 V CB 0.929 32.815 31.823 0.104 0.000 1.012 36 V HN 0.854 nan 8.190 nan 0.000 0.482 37 A N 3.496 126.469 122.820 0.255 0.000 2.499 37 A HA 0.649 4.969 4.320 -0.000 0.000 0.280 37 A C -0.930 176.775 177.584 0.201 0.000 1.135 37 A CA -0.416 51.846 52.037 0.376 0.000 0.744 37 A CB 1.154 20.529 19.000 0.625 0.000 1.213 37 A HN 0.585 nan 8.150 nan 0.000 0.434 38 V N 2.928 122.874 119.914 0.054 0.000 2.488 38 V HA 0.349 4.469 4.120 -0.000 0.000 0.277 38 V C 0.213 176.276 176.094 -0.052 0.000 1.046 38 V CA -0.096 62.128 62.300 -0.126 0.000 0.986 38 V CB 1.212 32.746 31.823 -0.482 0.000 0.989 38 V HN 0.621 nan 8.190 nan 0.000 0.475 39 V N 5.077 124.957 119.914 -0.058 0.000 2.715 39 V HA 0.520 4.640 4.120 -0.000 0.000 0.310 39 V C 0.444 176.495 176.094 -0.072 0.000 1.054 39 V CA -0.801 61.478 62.300 -0.035 0.000 0.928 39 V CB 1.839 33.651 31.823 -0.018 0.000 1.007 39 V HN 1.022 nan 8.190 nan 0.000 0.437 40 N N 2.103 120.769 118.700 -0.057 0.000 2.756 40 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 40 N C 1.069 176.531 175.510 -0.080 0.000 1.062 40 N CA 0.841 53.860 53.050 -0.052 0.000 0.696 40 N CB -0.655 37.819 38.487 -0.023 0.000 0.946 40 N HN 0.922 nan 8.380 nan 0.000 0.548 41 A N 0.675 123.419 122.820 -0.126 0.000 1.972 41 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 41 A C 2.075 179.586 177.584 -0.121 0.000 1.169 41 A CA 1.702 53.672 52.037 -0.113 0.000 0.635 41 A CB -0.126 18.791 19.000 -0.140 0.000 0.810 41 A HN 0.608 nan 8.150 nan 0.000 0.446 42 E N 0.833 120.880 120.200 -0.255 0.000 2.118 42 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 42 E C 1.535 178.039 176.600 -0.159 0.000 0.992 42 E CA 1.388 57.532 56.400 -0.426 0.000 0.804 42 E CB -0.463 28.799 29.700 -0.730 0.000 0.741 42 E HN 0.654 nan 8.360 nan 0.000 0.458 43 R N 0.911 121.376 120.500 -0.059 0.000 2.320 43 R HA 0.301 4.641 4.340 -0.000 0.000 0.211 43 R C 0.970 177.297 176.300 0.045 0.000 0.931 43 R CA 0.235 56.346 56.100 0.020 0.000 1.071 43 R CB 0.200 30.520 30.300 0.034 0.000 1.025 43 R HN 0.190 nan 8.270 nan 0.000 0.495 44 A N 0.680 123.532 122.820 0.053 0.000 2.325 44 A HA 0.364 4.684 4.320 -0.000 0.000 0.260 44 A C -0.067 177.577 177.584 0.100 0.000 1.133 44 A CA -0.127 51.982 52.037 0.119 0.000 0.801 44 A CB 0.722 19.883 19.000 0.269 0.000 1.092 44 A HN 0.075 nan 8.150 nan 0.000 0.504 45 V N -0.450 119.523 119.914 0.098 0.000 3.147 45 V HA 0.684 4.804 4.120 -0.000 0.000 0.306 45 V C -1.382 174.751 176.094 0.066 0.000 1.209 45 V CA -0.495 61.865 62.300 0.101 0.000 1.023 45 V CB 1.985 33.865 31.823 0.095 0.000 1.059 45 V HN 1.022 nan 8.190 nan 0.000 0.435 46 I N 4.345 124.973 120.570 0.096 0.000 2.534 46 I HA 0.539 4.709 4.170 -0.000 0.000 0.286 46 I C 0.157 176.350 176.117 0.128 0.000 1.094 46 I CA -0.072 61.268 61.300 0.065 0.000 1.055 46 I CB 2.107 40.114 38.000 0.010 0.000 1.225 46 I HN 0.899 nan 8.210 nan 0.000 0.435 47 T N 3.336 117.960 114.554 0.116 0.000 2.748 47 T HA 0.710 5.060 4.350 -0.000 0.000 0.304 47 T C 0.516 175.282 174.700 0.110 0.000 1.041 47 T CA 0.582 62.772 62.100 0.149 0.000 1.033 47 T CB 1.194 70.115 68.868 0.088 0.000 0.995 47 T HN 1.745 nan 8.240 nan 0.000 0.536 48 G N 0.363 109.228 108.800 0.108 0.000 2.462 48 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.685 48 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.685 48 G C -0.673 174.256 174.900 0.048 0.000 1.295 48 G CA -0.590 44.551 45.100 0.068 0.000 0.941 48 G HN 0.930 nan 8.290 nan 0.000 0.554 49 R N 0.580 121.098 120.500 0.030 0.000 2.288 49 R HA 0.301 4.641 4.340 -0.000 0.000 0.330 49 R C 1.599 177.902 176.300 0.004 0.000 1.069 49 R CA 0.705 56.812 56.100 0.011 0.000 0.941 49 R CB 0.298 30.604 30.300 0.011 0.000 0.998 49 R HN 0.780 nan 8.270 nan 0.000 0.452 50 E N 3.229 123.418 120.200 -0.018 0.000 2.065 50 E HA -0.317 4.033 4.350 -0.000 0.000 0.201 50 E C 0.654 177.249 176.600 -0.008 0.000 1.016 50 E CA 2.121 58.505 56.400 -0.026 0.000 0.818 50 E CB 0.201 29.868 29.700 -0.056 0.000 0.749 50 E HN 0.713 nan 8.360 nan 0.000 0.453 51 E N 0.032 120.227 120.200 -0.008 0.000 2.130 51 E HA -0.267 4.083 4.350 -0.000 0.000 0.196 51 E C 2.012 178.618 176.600 0.009 0.000 0.998 51 E CA 2.002 58.402 56.400 -0.001 0.000 0.806 51 E CB -0.171 29.527 29.700 -0.004 0.000 0.738 51 E HN 0.526 nan 8.360 nan 0.000 0.459 52 Q N -0.098 119.710 119.800 0.014 0.000 2.250 52 Q HA 0.067 4.407 4.340 -0.000 0.000 0.200 52 Q C 1.909 177.936 176.000 0.045 0.000 0.941 52 Q CA 0.941 56.756 55.803 0.020 0.000 0.872 52 Q CB -0.352 28.394 28.738 0.014 0.000 0.965 52 Q HN 0.291 nan 8.270 nan 0.000 0.480 53 I N 0.330 120.934 120.570 0.057 0.000 2.286 53 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 53 I C 1.873 178.092 176.117 0.168 0.000 1.115 53 I CA 0.836 62.204 61.300 0.113 0.000 1.392 53 I CB -0.058 37.980 38.000 0.064 0.000 1.065 53 I HN 0.138 nan 8.210 nan 0.000 0.418 54 V N 0.344 120.307 119.914 0.083 0.000 2.379 54 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 54 V C 2.346 178.498 176.094 0.095 0.000 1.044 54 V CA 1.635 63.986 62.300 0.084 0.000 1.036 54 V CB -0.520 31.322 31.823 0.032 0.000 0.664 54 V HN 0.399 nan 8.190 nan 0.000 0.453 55 E N 0.104 120.337 120.200 0.054 0.000 2.070 55 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 55 E C 2.300 178.903 176.600 0.005 0.000 1.004 55 E CA 1.884 58.297 56.400 0.022 0.000 0.805 55 E CB -0.104 29.599 29.700 0.006 0.000 0.744 55 E HN 0.534 nan 8.360 nan 0.000 0.451 56 K N -0.322 120.088 120.400 0.016 0.000 2.002 56 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 56 K C 1.930 178.439 176.600 -0.151 0.000 1.048 56 K CA 1.488 57.732 56.287 -0.073 0.000 0.930 56 K CB -0.198 32.259 32.500 -0.072 0.000 0.714 56 K HN 0.132 nan 8.250 nan 0.000 0.438 57 Y N 1.329 121.568 120.300 -0.102 0.000 2.352 57 Y HA -0.093 4.457 4.550 0.000 0.000 0.292 57 Y C 2.105 177.937 175.900 -0.113 0.000 1.136 57 Y CA 1.226 59.251 58.100 -0.124 0.000 1.227 57 Y CB 0.069 38.520 38.460 -0.014 0.000 0.991 57 Y HN 0.259 nan 8.280 nan 0.000 0.545 58 E N -0.255 119.981 120.200 0.059 0.000 2.107 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 58 E C 2.042 178.614 176.600 -0.047 0.000 0.982 58 E CA 0.814 57.228 56.400 0.023 0.000 0.809 58 E CB 0.033 29.749 29.700 0.027 0.000 0.756 58 E HN 0.112 nan 8.360 nan 0.000 0.459 59 K N 1.484 121.825 120.400 -0.097 0.000 2.026 59 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 59 K C 1.864 178.335 176.600 -0.215 0.000 1.048 59 K CA 1.380 57.583 56.287 -0.141 0.000 0.929 59 K CB -0.089 32.318 32.500 -0.155 0.000 0.713 59 K HN -0.045 nan 8.250 nan 0.000 0.439 60 R N -0.379 119.930 120.500 -0.318 0.000 2.159 60 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 60 R C 2.072 178.236 176.300 -0.227 0.000 1.131 60 R CA 1.311 57.139 56.100 -0.453 0.000 0.982 60 R CB -0.290 29.486 30.300 -0.875 0.000 0.868 60 R HN 0.046 nan 8.270 nan 0.000 0.453 61 V N 0.986 120.842 119.914 -0.096 0.000 2.591 61 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 61 V C 1.476 177.585 176.094 0.025 0.000 1.053 61 V CA 1.615 63.945 62.300 0.051 0.000 1.068 61 V CB -0.288 31.590 31.823 0.091 0.000 0.689 61 V HN 0.229 nan 8.190 nan 0.000 0.462 62 D N 0.193 120.572 120.400 -0.035 0.000 2.091 62 D HA 0.024 4.664 4.640 -0.000 0.000 0.199 62 D C 1.050 177.314 176.300 -0.060 0.000 0.980 62 D CA 0.575 54.554 54.000 -0.035 0.000 0.831 62 D CB -0.138 40.631 40.800 -0.051 0.000 0.987 62 D HN 0.307 nan 8.370 nan 0.000 0.460 63 I N 0.950 121.432 120.570 -0.147 0.000 2.826 63 I HA 0.139 4.309 4.170 -0.000 0.000 0.295 63 I C 1.161 177.198 176.117 -0.134 0.000 1.213 63 I CA 0.809 61.974 61.300 -0.224 0.000 1.436 63 I CB 0.086 37.811 38.000 -0.458 0.000 1.348 63 I HN 0.110 nan 8.210 nan 0.000 0.570 64 G N 4.495 113.263 108.800 -0.054 0.000 2.356 64 G HA2 0.322 4.282 3.960 -0.000 0.000 0.300 64 G HA3 0.322 4.282 3.960 -0.000 0.000 0.300 64 G C -1.639 173.295 174.900 0.056 0.000 1.331 64 G CA -0.265 44.879 45.100 0.073 0.000 0.905 64 G HN 0.835 nan 8.290 nan 0.000 0.587 65 N N -2.274 116.476 118.700 0.082 0.000 3.485 65 N HA 0.200 4.940 4.740 -0.000 0.000 0.364 65 N C 0.178 175.727 175.510 0.064 0.000 1.437 65 N CA 0.151 53.236 53.050 0.058 0.000 0.853 65 N CB -0.222 38.290 38.487 0.042 0.000 2.213 65 N HN 0.330 nan 8.380 nan 0.000 0.471 66 D N -0.441 119.988 120.400 0.049 0.000 2.178 66 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 66 D C 0.843 177.173 176.300 0.050 0.000 0.980 66 D CA 0.997 55.023 54.000 0.044 0.000 0.842 66 D CB -0.075 40.745 40.800 0.032 0.000 0.948 66 D HN 0.506 nan 8.370 nan 0.000 0.472 67 N N 0.516 119.250 118.700 0.057 0.000 2.270 67 N HA -0.068 4.672 4.740 -0.000 0.000 0.181 67 N C 0.703 176.261 175.510 0.079 0.000 1.016 67 N CA 1.228 54.314 53.050 0.060 0.000 0.870 67 N CB 0.733 39.257 38.487 0.061 0.000 0.979 67 N HN 0.157 nan 8.380 nan 0.000 0.431 68 G N 0.034 108.898 108.800 0.106 0.000 2.719 68 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.686 68 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.686 68 G C -1.360 173.659 174.900 0.198 0.000 1.201 68 G CA -0.226 44.959 45.100 0.142 0.000 0.768 68 G HN 0.413 nan 8.290 nan 0.000 0.629 69 Y N 2.261 122.625 120.300 0.106 0.000 2.513 69 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 69 Y C 0.289 176.274 175.900 0.141 0.000 1.075 69 Y CA -1.276 56.883 58.100 0.099 0.000 1.190 69 Y CB 0.176 38.664 38.460 0.046 0.000 1.111 69 Y HN 1.050 nan 8.280 nan 0.000 0.644 70 F N 4.652 124.607 119.950 0.009 0.000 2.557 70 F HA 0.236 4.763 4.527 -0.000 0.000 0.384 70 F C -1.496 174.336 175.800 0.054 0.000 1.057 70 F CA 0.038 58.064 58.000 0.043 0.000 1.169 70 F CB -0.033 38.959 39.000 -0.014 0.000 1.070 70 F HN 0.375 nan 8.300 nan 0.000 0.554 71 Y N 9.006 128.955 120.300 -0.585 0.000 2.376 71 Y HA 0.510 5.060 4.550 -0.000 0.000 0.340 71 Y C -2.318 173.192 175.900 -0.649 0.000 0.965 71 Y CA -2.855 54.876 58.100 -0.615 0.000 1.078 71 Y CB 1.240 39.642 38.460 -0.097 0.000 1.193 71 Y HN 0.544 nan 8.280 nan 0.000 0.452 72 P HA 0.188 nan 4.420 nan 0.000 0.272 72 P C -0.942 176.220 177.300 -0.230 0.000 1.223 72 P CA -0.070 62.693 63.100 -0.562 0.000 0.784 72 P CB 1.927 33.325 31.700 -0.503 0.000 0.923 73 K N 0.680 121.073 120.400 -0.011 0.000 2.367 73 K HA 0.145 4.465 4.320 -0.000 0.000 0.198 73 K C 0.947 177.583 176.600 0.060 0.000 1.132 73 K CA -0.137 56.202 56.287 0.087 0.000 0.941 73 K CB 0.194 32.773 32.500 0.132 0.000 1.052 73 K HN 0.334 nan 8.250 nan 0.000 0.507 74 R N 2.642 123.172 120.500 0.049 0.000 2.679 74 R HA 0.017 4.357 4.340 -0.000 0.000 0.268 74 R C -1.868 174.364 176.300 -0.114 0.000 1.044 74 R CA -0.866 55.237 56.100 0.004 0.000 1.105 74 R CB -0.076 30.250 30.300 0.044 0.000 0.989 74 R HN 0.048 nan 8.270 nan 0.000 0.447 75 P HA -0.189 nan 4.420 nan 0.000 0.222 75 P C 0.638 177.859 177.300 -0.132 0.000 1.147 75 P CA 1.013 63.968 63.100 -0.240 0.000 0.790 75 P CB 0.243 31.672 31.700 -0.452 0.000 0.780 76 D N 0.719 121.024 120.400 -0.158 0.000 2.120 76 D HA -0.150 4.490 4.640 -0.000 0.000 0.191 76 D C 2.374 178.635 176.300 -0.064 0.000 0.994 76 D CA 2.078 56.008 54.000 -0.116 0.000 0.838 76 D CB -1.043 39.699 40.800 -0.097 0.000 0.976 76 D HN 0.094 nan 8.370 nan 0.000 0.447 77 G N 1.034 109.800 108.800 -0.057 0.000 2.418 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 77 G C 1.833 176.680 174.900 -0.088 0.000 1.158 77 G CA 0.727 45.793 45.100 -0.056 0.000 0.771 77 G HN 0.288 nan 8.290 nan 0.000 0.545 78 I N 0.158 120.667 120.570 -0.101 0.000 2.145 78 I HA -0.215 3.955 4.170 -0.000 0.000 0.244 78 I C 2.487 178.608 176.117 0.008 0.000 1.075 78 I CA 1.357 62.615 61.300 -0.070 0.000 1.332 78 I CB -1.158 36.846 38.000 0.007 0.000 1.033 78 I HN 0.175 nan 8.210 nan 0.000 0.410 79 F N 1.451 121.369 119.950 -0.053 0.000 2.134 79 F HA -0.282 4.245 4.527 -0.000 0.000 0.299 79 F C 2.674 178.474 175.800 -0.001 0.000 1.097 79 F CA 1.817 59.804 58.000 -0.022 0.000 1.264 79 F CB -0.055 38.916 39.000 -0.049 0.000 1.001 79 F HN -0.071 nan 8.300 nan 0.000 0.479 80 K N 0.618 121.161 120.400 0.239 0.000 2.063 80 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 80 K C 2.107 178.853 176.600 0.244 0.000 1.048 80 K CA 1.456 57.863 56.287 0.200 0.000 0.928 80 K CB -0.313 32.227 32.500 0.067 0.000 0.713 80 K HN -0.011 nan 8.250 nan 0.000 0.442 81 R N 0.022 120.568 120.500 0.077 0.000 2.081 81 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 81 R C 1.840 178.128 176.300 -0.020 0.000 1.131 81 R CA 2.334 58.414 56.100 -0.034 0.000 0.960 81 R CB -1.032 29.150 30.300 -0.198 0.000 0.856 81 R HN 0.296 nan 8.270 nan 0.000 0.436 82 T N 0.902 115.458 114.554 0.002 0.000 2.720 82 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 82 T C 1.850 176.557 174.700 0.011 0.000 1.037 82 T CA 1.685 63.769 62.100 -0.028 0.000 1.144 82 T CB -0.208 68.567 68.868 -0.154 0.000 0.864 82 T HN 0.175 nan 8.240 nan 0.000 0.444 83 I N 0.485 121.122 120.570 0.111 0.000 2.226 83 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 83 I C 2.887 179.075 176.117 0.118 0.000 1.100 83 I CA 1.164 62.575 61.300 0.185 0.000 1.374 83 I CB -0.347 37.849 38.000 0.327 0.000 1.057 83 I HN 0.114 nan 8.210 nan 0.000 0.413 84 R N 1.013 121.525 120.500 0.019 0.000 2.105 84 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 84 R C 2.116 178.259 176.300 -0.262 0.000 1.135 84 R CA 1.525 57.367 56.100 -0.429 0.000 0.967 84 R CB -0.460 29.284 30.300 -0.926 0.000 0.861 84 R HN 0.436 nan 8.270 nan 0.000 0.442 85 G N -0.458 108.260 108.800 -0.138 0.000 2.708 85 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.210 85 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.210 85 G C 0.967 175.862 174.900 -0.009 0.000 1.141 85 G CA 0.134 45.197 45.100 -0.063 0.000 0.788 85 G HN 0.280 nan 8.290 nan 0.000 0.531 86 M N -0.096 119.508 119.600 0.006 0.000 2.412 86 M HA 0.432 4.912 4.480 -0.000 0.000 0.315 86 M C -0.525 175.806 176.300 0.051 0.000 1.092 86 M CA 0.210 55.531 55.300 0.034 0.000 0.974 86 M CB 0.899 33.528 32.600 0.048 0.000 1.437 86 M HN -0.083 nan 8.290 nan 0.000 0.524 87 L N 1.156 122.408 121.223 0.048 0.000 2.401 87 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 87 L C -2.149 174.773 176.870 0.087 0.000 0.991 87 L CA -1.735 53.147 54.840 0.071 0.000 0.818 87 L CB 2.376 44.490 42.059 0.093 0.000 1.321 87 L HN -0.153 nan 8.230 nan 0.000 0.413 88 P HA 0.028 nan 4.420 nan 0.000 0.226 88 P C 0.511 177.788 177.300 -0.037 0.000 1.783 88 P CA -0.124 62.973 63.100 -0.005 0.000 0.980 88 P CB -0.395 31.300 31.700 -0.009 0.000 1.967 89 H N 1.069 120.088 119.070 -0.086 0.000 2.557 89 H HA -0.054 4.502 4.556 0.000 0.000 0.287 89 H C 0.720 176.015 175.328 -0.055 0.000 1.043 89 H CA 0.705 56.691 56.048 -0.103 0.000 1.226 89 H CB -0.051 29.534 29.762 -0.295 0.000 1.361 89 H HN 0.126 nan 8.280 nan 0.000 0.592 90 K N 1.317 121.439 120.400 -0.465 0.000 2.137 90 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 90 K C 0.918 177.445 176.600 -0.122 0.000 1.052 90 K CA 0.182 56.287 56.287 -0.303 0.000 0.961 90 K CB 0.422 32.727 32.500 -0.326 0.000 0.741 90 K HN 0.364 nan 8.250 nan 0.000 0.452 91 K N 1.405 121.749 120.400 -0.093 0.000 2.180 91 K HA 0.001 4.321 4.320 -0.000 0.000 0.251 91 K C 1.368 177.966 176.600 -0.003 0.000 1.014 91 K CA -0.021 56.244 56.287 -0.038 0.000 0.913 91 K CB 0.631 33.114 32.500 -0.028 0.000 1.008 91 K HN 0.032 nan 8.250 nan 0.000 0.490 92 Q N 2.039 121.843 119.800 0.007 0.000 2.020 92 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 92 Q C 2.111 178.134 176.000 0.038 0.000 0.982 92 Q CA 1.652 57.469 55.803 0.023 0.000 0.838 92 Q CB 0.034 28.782 28.738 0.018 0.000 0.899 92 Q HN 0.515 nan 8.270 nan 0.000 0.423 93 R N -0.552 119.968 120.500 0.033 0.000 2.081 93 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 93 R C 2.251 178.589 176.300 0.063 0.000 1.131 93 R CA 1.555 57.680 56.100 0.042 0.000 0.960 93 R CB -0.592 29.727 30.300 0.033 0.000 0.856 93 R HN 0.436 nan 8.270 nan 0.000 0.436 94 G N 0.441 109.277 108.800 0.059 0.000 2.408 94 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 94 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 94 G C 1.500 176.486 174.900 0.143 0.000 1.150 94 G CA 0.604 45.757 45.100 0.087 0.000 0.776 94 G HN 0.327 nan 8.290 nan 0.000 0.542 95 R N 0.606 121.183 120.500 0.128 0.000 2.075 95 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 95 R C 2.416 178.831 176.300 0.190 0.000 1.126 95 R CA 1.608 57.818 56.100 0.183 0.000 0.963 95 R CB -0.258 30.119 30.300 0.128 0.000 0.858 95 R HN 0.468 nan 8.270 nan 0.000 0.435 96 E N 0.261 120.538 120.200 0.129 0.000 2.058 96 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 96 E C 2.033 178.707 176.600 0.123 0.000 0.997 96 E CA 1.381 57.846 56.400 0.107 0.000 0.801 96 E CB -0.209 29.536 29.700 0.076 0.000 0.746 96 E HN 0.468 nan 8.360 nan 0.000 0.450 97 A N 1.302 124.204 122.820 0.137 0.000 1.851 97 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 97 A C 2.069 179.767 177.584 0.190 0.000 1.195 97 A CA 1.548 53.672 52.037 0.145 0.000 0.622 97 A CB -0.941 18.144 19.000 0.143 0.000 0.831 97 A HN 0.337 nan 8.150 nan 0.000 0.444 98 F N 1.102 121.096 119.950 0.073 0.000 2.126 98 F HA -0.162 4.365 4.527 0.000 0.000 0.299 98 F C 2.142 177.977 175.800 0.059 0.000 1.096 98 F CA 2.174 60.212 58.000 0.064 0.000 1.255 98 F CB -0.332 38.706 39.000 0.063 0.000 0.997 98 F HN 0.390 nan 8.300 nan 0.000 0.479 99 E N -0.716 119.496 120.200 0.020 0.000 2.418 99 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 99 E C 1.256 177.856 176.600 -0.000 0.000 1.026 99 E CA 0.862 57.216 56.400 -0.077 0.000 0.862 99 E CB -0.277 29.448 29.700 0.040 0.000 0.799 99 E HN 0.398 nan 8.360 nan 0.000 0.518 100 S N 0.060 115.805 115.700 0.075 0.000 2.506 100 S HA 0.309 4.779 4.470 -0.000 0.000 0.245 100 S C -0.085 174.669 174.600 0.257 0.000 1.088 100 S CA -0.604 57.718 58.200 0.203 0.000 1.099 100 S CB 0.410 63.684 63.200 0.122 0.000 0.805 100 S HN -0.114 nan 8.310 nan 0.000 0.461 101 V N 1.459 121.443 119.914 0.116 0.000 2.668 101 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 101 V C -0.574 175.414 176.094 -0.176 0.000 1.071 101 V CA -0.681 61.656 62.300 0.063 0.000 0.894 101 V CB 2.017 33.834 31.823 -0.010 0.000 1.008 101 V HN 0.455 nan 8.190 nan 0.000 0.425 102 R N 2.858 123.259 120.500 -0.166 0.000 2.628 102 R HA 0.782 5.122 4.340 -0.000 0.000 0.288 102 R C -1.496 174.527 176.300 -0.461 0.000 0.980 102 R CA -0.725 55.062 56.100 -0.521 0.000 0.891 102 R CB 2.741 32.438 30.300 -1.005 0.000 1.188 102 R HN 0.486 nan 8.270 nan 0.000 0.450 103 V N 3.532 123.107 119.914 -0.565 0.000 2.532 103 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 103 V C -0.973 174.755 176.094 -0.611 0.000 1.041 103 V CA -0.539 61.500 62.300 -0.434 0.000 0.926 103 V CB 1.177 32.829 31.823 -0.285 0.000 0.992 103 V HN 0.592 nan 8.190 nan 0.000 0.457 104 Y N 3.064 123.235 120.300 -0.214 0.000 2.512 104 Y HA 0.598 5.148 4.550 -0.000 0.000 0.348 104 Y C -0.155 175.642 175.900 -0.172 0.000 0.990 104 Y CA -0.940 57.045 58.100 -0.192 0.000 1.033 104 Y CB 1.740 40.065 38.460 -0.225 0.000 1.259 104 Y HN 0.381 nan 8.280 nan 0.000 0.461 105 L N 2.931 124.171 121.223 0.028 0.000 2.281 105 L HA 0.581 4.921 4.340 -0.000 0.000 0.285 105 L C 0.851 177.731 176.870 0.017 0.000 1.074 105 L CA 0.202 55.029 54.840 -0.023 0.000 0.817 105 L CB 0.316 42.380 42.059 0.009 0.000 1.168 105 L HN 1.008 nan 8.230 nan 0.000 0.434 106 G N 3.881 112.680 108.800 -0.003 0.000 2.553 106 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.242 106 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.242 106 G C -0.468 174.409 174.900 -0.040 0.000 1.277 106 G CA -0.097 45.005 45.100 0.003 0.000 0.910 106 G HN 0.767 nan 8.290 nan 0.000 0.576 107 N N 1.058 119.721 118.700 -0.062 0.000 2.576 107 N HA 0.575 5.315 4.740 -0.000 0.000 0.269 107 N C -1.000 174.404 175.510 -0.176 0.000 1.058 107 N CA -1.110 51.866 53.050 -0.124 0.000 0.860 107 N CB 1.784 40.241 38.487 -0.050 0.000 1.249 107 N HN 0.425 nan 8.380 nan 0.000 0.525 108 P HA -0.037 nan 4.420 nan 0.000 0.236 108 P C -0.352 176.791 177.300 -0.262 0.000 1.177 108 P CA 0.578 63.459 63.100 -0.365 0.000 0.773 108 P CB 0.340 31.682 31.700 -0.597 0.000 0.878 109 Y N -0.003 120.206 120.300 -0.152 0.000 2.436 109 Y HA 0.145 4.695 4.550 -0.000 0.000 0.336 109 Y C 1.910 177.769 175.900 -0.068 0.000 1.318 109 Y CA -1.116 56.918 58.100 -0.109 0.000 1.493 109 Y CB 0.657 39.048 38.460 -0.115 0.000 1.547 109 Y HN -0.261 nan 8.280 nan 0.000 0.549 110 D N -0.385 120.102 120.400 0.145 0.000 2.414 110 D HA 0.005 4.645 4.640 -0.000 0.000 0.237 110 D C -0.185 176.139 176.300 0.040 0.000 0.975 110 D CA 0.579 54.612 54.000 0.057 0.000 0.917 110 D CB 0.047 40.861 40.800 0.023 0.000 1.061 110 D HN 0.569 nan 8.370 nan 0.000 0.480 111 E N 1.490 121.704 120.200 0.022 0.000 2.422 111 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 111 E C -0.664 175.957 176.600 0.034 0.000 1.108 111 E CA 0.231 56.634 56.400 0.005 0.000 0.943 111 E CB 0.559 30.237 29.700 -0.037 0.000 0.961 111 E HN 0.076 nan 8.360 nan 0.000 0.443 112 D N -0.114 120.298 120.400 0.019 0.000 2.312 112 D HA 0.327 4.967 4.640 -0.000 0.000 0.248 112 D C -0.034 176.281 176.300 0.026 0.000 1.086 112 D CA -0.188 53.826 54.000 0.024 0.000 0.948 112 D CB 1.042 41.850 40.800 0.013 0.000 1.162 112 D HN 0.415 nan 8.370 nan 0.000 0.446 113 G N -0.069 108.749 108.800 0.030 0.000 2.420 113 G HA2 0.395 4.355 3.960 -0.000 0.000 0.284 113 G HA3 0.395 4.355 3.960 -0.000 0.000 0.284 113 G C -0.413 174.497 174.900 0.016 0.000 1.177 113 G CA -0.646 44.472 45.100 0.030 0.000 0.841 113 G HN 0.559 nan 8.290 nan 0.000 0.527 114 E N -0.042 120.166 120.200 0.014 0.000 2.313 114 E HA 0.392 4.742 4.350 -0.000 0.000 0.272 114 E C -0.852 175.756 176.600 0.013 0.000 1.038 114 E CA -0.815 55.591 56.400 0.010 0.000 0.863 114 E CB 1.783 31.487 29.700 0.006 0.000 1.060 114 E HN 0.094 nan 8.360 nan 0.000 0.402 115 V N 4.691 124.611 119.914 0.011 0.000 2.385 115 V HA 0.120 4.240 4.120 -0.000 0.000 0.269 115 V C 0.250 176.354 176.094 0.016 0.000 1.043 115 V CA -0.519 61.789 62.300 0.014 0.000 0.906 115 V CB 0.467 32.296 31.823 0.010 0.000 0.995 115 V HN 0.596 nan 8.190 nan 0.000 0.467 116 L N 4.655 125.891 121.223 0.023 0.000 2.456 116 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 116 L C 0.455 177.338 176.870 0.021 0.000 1.189 116 L CA -0.302 54.553 54.840 0.025 0.000 0.846 116 L CB 0.128 42.209 42.059 0.038 0.000 1.111 116 L HN 0.533 nan 8.230 nan 0.000 0.475 117 D N 2.408 122.819 120.400 0.018 0.000 2.458 117 D HA 0.184 4.824 4.640 -0.000 0.000 0.243 117 D C 1.128 177.437 176.300 0.015 0.000 1.146 117 D CA 1.239 55.247 54.000 0.013 0.000 0.877 117 D CB 1.266 42.073 40.800 0.011 0.000 1.176 117 D HN 0.823 nan 8.370 nan 0.000 0.461 118 G N 1.983 110.789 108.800 0.010 0.000 2.179 118 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.260 118 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.260 118 G C 1.112 176.018 174.900 0.010 0.000 0.977 118 G CA 0.997 46.102 45.100 0.009 0.000 0.641 118 G HN 0.636 nan 8.290 nan 0.000 0.533 119 T N -2.322 112.241 114.554 0.016 0.000 3.051 119 T HA 0.489 4.839 4.350 -0.000 0.000 0.255 119 T C 1.364 176.069 174.700 0.007 0.000 1.085 119 T CA 1.221 63.334 62.100 0.022 0.000 1.109 119 T CB 0.286 69.180 68.868 0.044 0.000 0.921 119 T HN 0.392 nan 8.240 nan 0.000 0.488 120 S N 1.299 116.996 115.700 -0.005 0.000 2.593 120 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 120 S C -0.610 173.960 174.600 -0.051 0.000 1.334 120 S CA -0.661 57.525 58.200 -0.024 0.000 1.015 120 S CB 0.824 64.011 63.200 -0.022 0.000 0.912 120 S HN 0.481 nan 8.310 nan 0.000 0.541 121 L N 2.532 123.700 121.223 -0.090 0.000 2.356 121 L HA 0.501 4.841 4.340 -0.000 0.000 0.277 121 L C -1.002 175.774 176.870 -0.156 0.000 0.996 121 L CA -0.484 54.268 54.840 -0.146 0.000 0.822 121 L CB 1.786 43.696 42.059 -0.249 0.000 1.256 121 L HN 0.510 nan 8.230 nan 0.000 0.413 122 D N 3.282 123.609 120.400 -0.121 0.000 2.365 122 D HA 0.212 4.852 4.640 -0.000 0.000 0.237 122 D C 1.046 177.278 176.300 -0.115 0.000 1.190 122 D CA 0.064 54.009 54.000 -0.092 0.000 0.867 122 D CB 0.817 41.587 40.800 -0.051 0.000 1.050 122 D HN 0.512 nan 8.370 nan 0.000 0.491 123 R N 2.659 123.086 120.500 -0.123 0.000 2.200 123 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 123 R C 1.538 177.844 176.300 0.010 0.000 1.127 123 R CA 0.829 56.880 56.100 -0.082 0.000 0.989 123 R CB -0.064 30.232 30.300 -0.007 0.000 0.869 123 R HN 0.574 nan 8.270 nan 0.000 0.459 124 L N -0.443 120.780 121.223 0.000 0.000 2.376 124 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 124 L C 1.522 178.403 176.870 0.017 0.000 1.133 124 L CA 0.791 55.641 54.840 0.017 0.000 0.816 124 L CB 0.078 42.143 42.059 0.009 0.000 0.933 124 L HN 0.033 nan 8.230 nan 0.000 0.449 125 S N -1.473 114.229 115.700 0.004 0.000 2.540 125 S HA 0.202 4.672 4.470 -0.000 0.000 0.222 125 S C 0.346 174.959 174.600 0.021 0.000 1.008 125 S CA -0.292 57.912 58.200 0.008 0.000 0.939 125 S CB 0.273 63.470 63.200 -0.006 0.000 0.865 125 S HN 0.322 nan 8.310 nan 0.000 0.499 126 N N 0.770 119.488 118.700 0.029 0.000 2.249 126 N HA 0.428 5.168 4.740 -0.000 0.000 0.296 126 N C -0.332 175.335 175.510 0.261 0.000 1.051 126 N CA -0.272 52.831 53.050 0.088 0.000 0.815 126 N CB 2.395 40.878 38.487 -0.007 0.000 1.487 126 N HN 0.078 nan 8.380 nan 0.000 0.475 127 I N 0.351 121.088 120.570 0.278 0.000 4.471 127 I HA 0.167 4.337 4.170 -0.000 0.000 0.326 127 I C -0.329 175.884 176.117 0.160 0.000 1.300 127 I CA 0.219 61.669 61.300 0.250 0.000 1.237 127 I CB 0.529 38.594 38.000 0.108 0.000 1.195 127 I HN 0.164 nan 8.210 nan 0.000 0.427 128 K N 3.068 123.597 120.400 0.215 0.000 2.244 128 K HA 0.402 4.722 4.320 -0.000 0.000 0.263 128 K C -1.208 175.545 176.600 0.254 0.000 1.103 128 K CA -0.202 56.157 56.287 0.119 0.000 0.966 128 K CB 0.374 32.924 32.500 0.084 0.000 1.429 128 K HN 0.222 nan 8.250 nan 0.000 0.434 129 F N -1.534 118.418 119.950 0.004 0.000 2.926 129 F HA 0.618 5.145 4.527 -0.000 0.000 0.321 129 F C -1.578 174.220 175.800 -0.004 0.000 1.168 129 F CA -1.360 56.640 58.000 0.000 0.000 0.890 129 F CB 0.797 39.799 39.000 0.003 0.000 1.357 129 F HN -0.072 nan 8.300 nan 0.000 0.468 130 V N -0.390 119.583 119.914 0.098 0.000 3.159 130 V HA 0.695 4.815 4.120 -0.000 0.000 0.308 130 V C -0.804 175.350 176.094 0.101 0.000 1.190 130 V CA -0.911 61.368 62.300 -0.034 0.000 1.037 130 V CB 1.783 33.572 31.823 -0.058 0.000 1.060 130 V HN 0.959 nan 8.190 nan 0.000 0.437 131 T N 2.030 116.609 114.554 0.043 0.000 2.829 131 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 131 T C 1.260 175.956 174.700 -0.007 0.000 0.990 131 T CA -0.394 61.745 62.100 0.065 0.000 1.028 131 T CB 1.277 70.196 68.868 0.085 0.000 0.951 131 T HN 0.550 nan 8.240 nan 0.000 0.460 132 L N 2.406 123.606 121.223 -0.038 0.000 2.043 132 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 132 L C 2.773 179.573 176.870 -0.117 0.000 1.075 132 L CA 1.821 56.595 54.840 -0.110 0.000 0.752 132 L CB -0.797 41.198 42.059 -0.107 0.000 0.891 132 L HN 0.882 nan 8.230 nan 0.000 0.432 133 G N -0.463 108.275 108.800 -0.104 0.000 2.442 133 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 133 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 133 G C 1.392 176.446 174.900 0.257 0.000 1.141 133 G CA 0.611 45.738 45.100 0.046 0.000 0.763 133 G HN 0.467 nan 8.290 nan 0.000 0.554 134 E N -0.049 120.228 120.200 0.129 0.000 2.150 134 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 134 E C 2.445 179.075 176.600 0.051 0.000 0.985 134 E CA 0.388 56.842 56.400 0.090 0.000 0.814 134 E CB -0.074 29.643 29.700 0.028 0.000 0.752 134 E HN 0.488 nan 8.360 nan 0.000 0.466 135 I N 0.890 121.457 120.570 -0.004 0.000 2.353 135 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 135 I C 2.205 178.335 176.117 0.021 0.000 1.119 135 I CA 0.693 61.962 61.300 -0.051 0.000 1.417 135 I CB -0.127 37.748 38.000 -0.209 0.000 1.078 135 I HN 0.002 nan 8.210 nan 0.000 0.421 136 S N 0.504 116.244 115.700 0.067 0.000 2.383 136 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 136 S C 1.817 176.549 174.600 0.221 0.000 1.026 136 S CA 1.151 59.444 58.200 0.156 0.000 0.981 136 S CB -0.265 63.046 63.200 0.184 0.000 0.818 136 S HN 0.456 nan 8.310 nan 0.000 0.472 137 E N 0.798 121.144 120.200 0.244 0.000 2.077 137 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 137 E C 2.119 178.774 176.600 0.091 0.000 0.989 137 E CA 1.475 57.967 56.400 0.154 0.000 0.800 137 E CB -0.290 29.482 29.700 0.120 0.000 0.746 137 E HN 0.388 nan 8.360 nan 0.000 0.452 138 T N 1.517 116.118 114.554 0.078 0.000 2.708 138 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 138 T C 1.857 176.595 174.700 0.063 0.000 1.037 138 T CA 0.780 62.912 62.100 0.053 0.000 1.146 138 T CB -0.180 68.710 68.868 0.037 0.000 0.865 138 T HN 0.099 nan 8.240 nan 0.000 0.435 139 L N 0.336 121.609 121.223 0.083 0.000 2.450 139 L HA 0.043 4.383 4.340 -0.000 0.000 0.224 139 L C 2.103 179.029 176.870 0.093 0.000 1.149 139 L CA 0.954 55.852 54.840 0.097 0.000 0.816 139 L CB -0.601 41.535 42.059 0.128 0.000 0.932 139 L HN 0.594 nan 8.230 nan 0.000 0.449 140 G N -1.101 107.752 108.800 0.088 0.000 2.184 140 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.206 140 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.206 140 G C 0.408 175.361 174.900 0.088 0.000 0.995 140 G CA -0.181 44.964 45.100 0.075 0.000 0.651 140 G HN 0.490 nan 8.290 nan 0.000 0.511 141 A N 0.218 123.115 122.820 0.128 0.000 2.531 141 A HA 0.448 4.768 4.320 -0.000 0.000 0.236 141 A C 0.624 178.276 177.584 0.114 0.000 1.062 141 A CA 0.724 52.859 52.037 0.163 0.000 0.760 141 A CB 0.081 19.241 19.000 0.266 0.000 0.995 141 A HN 0.693 nan 8.150 nan 0.000 0.501 142 N N 1.658 120.408 118.700 0.083 0.000 2.401 142 N HA 0.044 4.784 4.740 -0.000 0.000 0.255 142 N C -0.152 175.282 175.510 -0.126 0.000 1.110 142 N CA -0.189 52.853 53.050 -0.013 0.000 0.949 142 N CB 0.278 38.766 38.487 0.002 0.000 1.110 142 N HN 0.610 nan 8.380 nan 0.000 0.490 143 K N 3.391 123.563 120.400 -0.380 0.000 2.315 143 K HA -0.051 4.269 4.320 -0.000 0.000 0.281 143 K C 0.844 177.038 176.600 -0.678 0.000 1.086 143 K CA 0.242 55.919 56.287 -1.016 0.000 1.042 143 K CB 0.393 32.329 32.500 -0.940 0.000 0.949 143 K HN 0.521 nan 8.250 nan 0.000 0.450 144 T N 3.698 117.979 114.554 -0.454 0.000 3.015 144 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 144 T C 0.231 174.930 174.700 -0.003 0.000 1.057 144 T CA -0.198 61.842 62.100 -0.100 0.000 1.066 144 T CB 0.056 68.978 68.868 0.090 0.000 0.959 144 T HN 0.638 nan 8.240 nan 0.000 0.488 145 W N 0.000 121.304 121.300 0.006 0.000 2.388 145 W HA 0.000 4.660 4.660 0.000 0.000 0.303 145 W CA 0.000 57.349 57.345 0.006 0.000 1.226 145 W CB 0.000 29.466 29.460 0.009 0.000 1.126 145 W HN 0.000 nan 8.180 nan 0.000 0.535