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 1w19_1_B DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.007 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 15 A N 0.189 123.006 122.820 -0.004 0.000 2.574 15 A HA 0.309 4.623 4.320 -0.009 0.000 0.283 15 A C 1.516 179.098 177.584 -0.004 0.000 1.270 15 A CA 0.673 52.707 52.037 -0.005 0.000 0.945 15 A CB -0.420 18.579 19.000 -0.001 0.000 1.127 15 A HN 0.611 nan 8.150 nan 0.000 0.522 16 S N -0.993 114.704 115.700 -0.004 0.000 2.442 16 S HA -0.047 4.417 4.470 -0.009 0.000 0.236 16 S C 1.688 176.285 174.600 -0.005 0.000 1.007 16 S CA 1.354 59.552 58.200 -0.003 0.000 0.965 16 S CB -0.449 62.749 63.200 -0.002 0.000 0.773 16 S HN 0.637 nan 8.310 nan 0.000 0.504 17 G N 0.974 109.768 108.800 -0.010 0.000 2.777 17 G HA2 0.253 4.207 3.960 -0.009 0.000 0.211 17 G HA3 0.253 4.207 3.960 -0.009 0.000 0.211 17 G C 0.423 175.314 174.900 -0.015 0.000 1.149 17 G CA 0.398 45.489 45.100 -0.014 0.000 0.785 17 G HN 0.632 nan 8.290 nan 0.000 0.536 18 V N -0.026 119.884 119.914 -0.008 0.000 2.649 18 V HA 0.597 4.712 4.120 -0.009 0.000 0.292 18 V C -0.361 175.738 176.094 0.010 0.000 1.055 18 V CA -1.195 61.104 62.300 -0.003 0.000 1.023 18 V CB 0.977 32.801 31.823 0.001 0.000 0.992 18 V HN 0.242 nan 8.190 nan 0.000 0.480 19 R N 5.310 125.817 120.500 0.012 0.000 2.204 19 R HA 0.574 4.909 4.340 -0.009 0.000 0.341 19 R C -0.807 175.579 176.300 0.143 0.000 1.035 19 R CA -0.451 55.666 56.100 0.029 0.000 0.887 19 R CB 1.182 31.431 30.300 -0.086 0.000 1.114 19 R HN 0.746 nan 8.270 nan 0.000 0.473 20 L N 2.323 123.648 121.223 0.170 0.000 2.317 20 L HA 0.719 5.054 4.340 -0.009 0.000 0.281 20 L C -0.814 176.139 176.870 0.137 0.000 1.024 20 L CA -0.287 54.636 54.840 0.138 0.000 0.810 20 L CB 1.692 43.788 42.059 0.061 0.000 1.240 20 L HN 0.706 nan 8.230 nan 0.000 0.427 21 A N 5.817 128.605 122.820 -0.053 0.000 2.374 21 A HA 0.859 5.174 4.320 -0.009 0.000 0.317 21 A C -1.058 176.444 177.584 -0.137 0.000 1.094 21 A CA -0.518 51.357 52.037 -0.270 0.000 0.765 21 A CB 0.969 19.527 19.000 -0.736 0.000 1.268 21 A HN 0.665 nan 8.150 nan 0.000 0.438 22 I N 1.660 122.165 120.570 -0.108 0.000 2.478 22 I HA 0.444 4.608 4.170 -0.009 0.000 0.287 22 I C -0.771 175.310 176.117 -0.060 0.000 1.042 22 I CA -0.880 60.383 61.300 -0.062 0.000 1.067 22 I CB 2.034 40.015 38.000 -0.031 0.000 1.233 22 I HN 0.398 nan 8.210 nan 0.000 0.431 23 V N 6.318 126.203 119.914 -0.049 0.000 2.409 23 V HA 0.884 4.998 4.120 -0.009 0.000 0.291 23 V C -0.458 175.628 176.094 -0.014 0.000 1.020 23 V CA -0.080 62.200 62.300 -0.034 0.000 0.848 23 V CB 1.424 33.222 31.823 -0.040 0.000 0.990 23 V HN 0.810 nan 8.190 nan 0.000 0.430 24 A N 5.257 128.077 122.820 -0.001 0.000 2.330 24 A HA 0.841 5.156 4.320 -0.009 0.000 0.313 24 A C 0.148 177.751 177.584 0.032 0.000 1.124 24 A CA -0.089 51.957 52.037 0.016 0.000 0.774 24 A CB 1.552 20.563 19.000 0.019 0.000 1.198 24 A HN 1.393 nan 8.150 nan 0.000 0.465 25 S N 1.465 117.193 115.700 0.046 0.000 2.641 25 S HA 0.491 4.955 4.470 -0.009 0.000 0.261 25 S C 0.644 175.309 174.600 0.109 0.000 1.257 25 S CA 0.262 58.508 58.200 0.077 0.000 0.983 25 S CB 1.106 64.352 63.200 0.076 0.000 0.990 25 S HN 0.718 nan 8.310 nan 0.000 0.572 26 S N -1.827 113.967 115.700 0.157 0.000 2.604 26 S HA 0.208 4.672 4.470 -0.009 0.000 0.235 26 S C -0.571 174.120 174.600 0.152 0.000 1.043 26 S CA -0.577 57.700 58.200 0.128 0.000 0.997 26 S CB -0.187 63.059 63.200 0.077 0.000 0.956 26 S HN 0.686 nan 8.310 nan 0.000 0.535 27 W N 4.558 125.846 121.300 -0.021 0.000 2.322 27 W HA 0.209 4.863 4.660 -0.009 0.000 0.328 27 W C 0.606 177.093 176.519 -0.053 0.000 1.395 27 W CA 0.890 58.169 57.345 -0.111 0.000 1.267 27 W CB -0.284 29.123 29.460 -0.089 0.000 1.259 27 W HN 0.390 nan 8.180 nan 0.000 0.560 28 H N 1.490 120.661 119.070 0.168 0.000 2.827 28 H HA -0.160 4.391 4.556 -0.009 0.000 0.330 28 H C 1.356 176.729 175.328 0.074 0.000 1.236 28 H CA 0.656 56.770 56.048 0.110 0.000 1.165 28 H CB -1.508 28.341 29.762 0.146 0.000 1.532 28 H HN 0.816 nan 8.280 nan 0.000 0.434 29 G N 1.146 109.999 108.800 0.088 0.000 2.469 29 G HA2 -0.351 3.603 3.960 -0.009 0.000 0.219 29 G HA3 -0.351 3.603 3.960 -0.009 0.000 0.219 29 G C 1.616 176.553 174.900 0.062 0.000 1.150 29 G CA 1.212 46.349 45.100 0.061 0.000 0.763 29 G HN 0.591 nan 8.290 nan 0.000 0.561 30 K N 0.315 120.752 120.400 0.061 0.000 2.097 30 K HA 0.017 4.332 4.320 -0.009 0.000 0.206 30 K C 2.372 179.006 176.600 0.055 0.000 1.049 30 K CA 1.171 57.488 56.287 0.049 0.000 0.933 30 K CB -0.302 32.223 32.500 0.041 0.000 0.717 30 K HN 0.402 nan 8.250 nan 0.000 0.442 31 I N 1.025 121.643 120.570 0.079 0.000 2.286 31 I HA -0.273 3.891 4.170 -0.009 0.000 0.245 31 I C 2.483 178.640 176.117 0.067 0.000 1.104 31 I CA 0.637 61.978 61.300 0.068 0.000 1.397 31 I CB -0.464 37.580 38.000 0.073 0.000 1.072 31 I HN 0.297 nan 8.210 nan 0.000 0.417 32 C N 1.057 120.410 119.300 0.087 0.000 2.413 32 C HA -0.190 4.264 4.460 -0.009 0.000 0.276 32 C C 2.465 177.483 174.990 0.048 0.000 1.236 32 C CA 0.992 60.054 59.018 0.073 0.000 1.735 32 C CB -1.028 26.765 27.740 0.088 0.000 2.031 32 C HN 0.523 nan 8.230 nan 0.000 0.474 33 D N 0.771 121.197 120.400 0.043 0.000 2.178 33 D HA -0.072 4.563 4.640 -0.009 0.000 0.201 33 D C 2.231 178.546 176.300 0.025 0.000 0.980 33 D CA 1.607 55.625 54.000 0.030 0.000 0.842 33 D CB -0.453 40.362 40.800 0.026 0.000 0.948 33 D HN 0.539 nan 8.370 nan 0.000 0.472 34 A N 0.562 123.399 122.820 0.027 0.000 1.873 34 A HA -0.082 4.233 4.320 -0.009 0.000 0.215 34 A C 2.371 179.966 177.584 0.019 0.000 1.186 34 A CA 0.720 52.769 52.037 0.022 0.000 0.616 34 A CB -0.773 18.240 19.000 0.022 0.000 0.823 34 A HN 0.189 nan 8.150 nan 0.000 0.442 35 L N -0.989 120.248 121.223 0.023 0.000 2.043 35 L HA -0.220 4.115 4.340 -0.009 0.000 0.212 35 L C 2.562 179.441 176.870 0.015 0.000 1.075 35 L CA 1.358 56.209 54.840 0.019 0.000 0.752 35 L CB -0.583 41.490 42.059 0.023 0.000 0.891 35 L HN 0.449 nan 8.230 nan 0.000 0.432 36 L N 0.169 121.402 121.223 0.017 0.000 2.093 36 L HA -0.217 4.118 4.340 -0.009 0.000 0.208 36 L C 2.003 178.880 176.870 0.010 0.000 1.085 36 L CA 1.922 56.770 54.840 0.013 0.000 0.755 36 L CB -0.592 41.475 42.059 0.014 0.000 0.904 36 L HN 0.231 nan 8.230 nan 0.000 0.435 37 D N -1.086 119.321 120.400 0.012 0.000 2.117 37 D HA -0.141 4.494 4.640 -0.009 0.000 0.197 37 D C 2.180 178.485 176.300 0.008 0.000 0.987 37 D CA 1.415 55.421 54.000 0.010 0.000 0.829 37 D CB -0.357 40.449 40.800 0.010 0.000 0.961 37 D HN 0.378 nan 8.370 nan 0.000 0.460 38 G N 0.089 108.894 108.800 0.009 0.000 2.421 38 G HA2 -0.199 3.755 3.960 -0.009 0.000 0.216 38 G HA3 -0.199 3.755 3.960 -0.009 0.000 0.216 38 G C 1.731 176.635 174.900 0.006 0.000 1.171 38 G CA 1.208 46.312 45.100 0.007 0.000 0.775 38 G HN 0.432 nan 8.290 nan 0.000 0.543 39 A N 0.852 123.676 122.820 0.006 0.000 1.883 39 A HA -0.046 4.269 4.320 -0.009 0.000 0.217 39 A C 2.455 180.042 177.584 0.005 0.000 1.186 39 A CA 1.741 53.781 52.037 0.004 0.000 0.624 39 A CB -0.412 18.589 19.000 0.002 0.000 0.822 39 A HN 0.366 nan 8.150 nan 0.000 0.444 40 R N -0.476 120.028 120.500 0.006 0.000 2.092 40 R HA -0.074 4.261 4.340 -0.009 0.000 0.231 40 R C 2.216 178.520 176.300 0.007 0.000 1.119 40 R CA 1.527 57.631 56.100 0.007 0.000 0.970 40 R CB -0.235 30.069 30.300 0.007 0.000 0.864 40 R HN 0.502 nan 8.270 nan 0.000 0.440 41 K N 0.165 120.568 120.400 0.006 0.000 2.057 41 K HA -0.079 4.236 4.320 -0.009 0.000 0.206 41 K C 2.057 178.660 176.600 0.005 0.000 1.050 41 K CA 1.175 57.466 56.287 0.006 0.000 0.935 41 K CB -0.041 32.462 32.500 0.005 0.000 0.715 41 K HN -0.026 nan 8.250 nan 0.000 0.439 42 V N 1.383 121.300 119.914 0.005 0.000 2.295 42 V HA -0.282 3.832 4.120 -0.009 0.000 0.246 42 V C 2.333 178.430 176.094 0.005 0.000 1.049 42 V CA 2.114 64.416 62.300 0.004 0.000 1.024 42 V CB -0.693 31.132 31.823 0.004 0.000 0.648 42 V HN 0.376 nan 8.190 nan 0.000 0.447 43 A N -0.053 122.771 122.820 0.006 0.000 1.908 43 A HA -0.156 4.159 4.320 -0.009 0.000 0.218 43 A C 2.404 179.993 177.584 0.008 0.000 1.181 43 A CA 2.275 54.317 52.037 0.008 0.000 0.627 43 A CB -0.814 18.193 19.000 0.010 0.000 0.818 43 A HN 0.591 nan 8.150 nan 0.000 0.445 44 A N -0.635 122.189 122.820 0.007 0.000 1.930 44 A HA 0.177 4.491 4.320 -0.009 0.000 0.217 44 A C 2.387 179.974 177.584 0.005 0.000 1.175 44 A CA 1.744 53.785 52.037 0.007 0.000 0.627 44 A CB -1.315 17.688 19.000 0.006 0.000 0.815 44 A HN 0.758 nan 8.150 nan 0.000 0.443 45 G N -1.180 107.622 108.800 0.005 0.000 2.432 45 G HA2 -0.213 3.741 3.960 -0.009 0.000 0.219 45 G HA3 -0.213 3.741 3.960 -0.009 0.000 0.219 45 G C 1.229 176.131 174.900 0.003 0.000 1.135 45 G CA 1.376 46.478 45.100 0.004 0.000 0.767 45 G HN 0.527 nan 8.290 nan 0.000 0.550 46 C N 0.323 119.625 119.300 0.003 0.000 2.673 46 C HA 0.557 5.012 4.460 -0.009 0.000 0.274 46 C C 2.023 177.015 174.990 0.003 0.000 1.276 46 C CA -0.035 58.985 59.018 0.003 0.000 1.701 46 C CB -0.822 26.920 27.740 0.003 0.000 1.836 46 C HN 0.798 nan 8.230 nan 0.000 0.596 47 G N 0.574 109.376 108.800 0.003 0.000 2.179 47 G HA2 -0.183 3.771 3.960 -0.009 0.000 0.220 47 G HA3 -0.183 3.771 3.960 -0.009 0.000 0.220 47 G C -0.115 174.788 174.900 0.005 0.000 0.990 47 G CA -0.398 44.703 45.100 0.003 0.000 0.646 47 G HN 0.482 nan 8.290 nan 0.000 0.517 48 L N 1.308 122.535 121.223 0.007 0.000 2.283 48 L HA 0.442 4.777 4.340 -0.009 0.000 0.281 48 L C 0.240 177.117 176.870 0.012 0.000 1.033 48 L CA -0.853 53.994 54.840 0.011 0.000 0.848 48 L CB 1.247 43.315 42.059 0.015 0.000 1.226 48 L HN -0.090 nan 8.230 nan 0.000 0.429 49 D N 0.666 121.073 120.400 0.011 0.000 2.348 49 D HA -0.028 4.607 4.640 -0.009 0.000 0.211 49 D C 0.281 176.589 176.300 0.014 0.000 0.998 49 D CA 0.949 54.955 54.000 0.011 0.000 0.873 49 D CB 0.518 41.323 40.800 0.009 0.000 0.925 49 D HN 0.405 nan 8.370 nan 0.000 0.524 50 D N 0.647 121.058 120.400 0.018 0.000 2.945 50 D HA 0.135 4.770 4.640 -0.009 0.000 0.340 50 D C -2.385 173.936 176.300 0.036 0.000 1.240 50 D CA -1.313 52.701 54.000 0.023 0.000 0.749 50 D CB 0.845 41.657 40.800 0.021 0.000 1.217 50 D HN -0.035 nan 8.370 nan 0.000 0.514 51 P HA 0.158 nan 4.420 nan 0.000 0.272 51 P C -0.113 177.215 177.300 0.047 0.000 1.223 51 P CA -0.205 62.924 63.100 0.048 0.000 0.784 51 P CB 0.737 32.453 31.700 0.027 0.000 0.923 52 T N 1.441 116.037 114.554 0.069 0.000 2.799 52 T HA 0.240 4.584 4.350 -0.009 0.000 0.296 52 T C 0.156 174.836 174.700 -0.034 0.000 0.947 52 T CA -0.018 62.104 62.100 0.037 0.000 1.141 52 T CB 0.003 68.915 68.868 0.073 0.000 0.891 52 T HN 0.130 nan 8.240 nan 0.000 0.533 53 V N 5.018 124.922 119.914 -0.017 0.000 2.444 53 V HA 0.528 4.643 4.120 -0.009 0.000 0.294 53 V C -0.242 175.841 176.094 -0.019 0.000 1.022 53 V CA -0.726 61.561 62.300 -0.022 0.000 0.850 53 V CB 1.906 33.725 31.823 -0.006 0.000 0.992 53 V HN 0.664 nan 8.190 nan 0.000 0.426 54 V N 5.256 125.154 119.914 -0.027 0.000 2.656 54 V HA 0.665 4.779 4.120 -0.009 0.000 0.307 54 V C -0.444 175.645 176.094 -0.007 0.000 1.051 54 V CA -0.935 61.355 62.300 -0.017 0.000 0.893 54 V CB 2.399 34.205 31.823 -0.028 0.000 0.999 54 V HN 0.743 nan 8.190 nan 0.000 0.426 55 R N 2.567 123.069 120.500 0.004 0.000 2.532 55 R HA 0.793 5.127 4.340 -0.009 0.000 0.295 55 R C -0.538 175.774 176.300 0.020 0.000 0.968 55 R CA -0.457 55.652 56.100 0.014 0.000 0.916 55 R CB 1.843 32.154 30.300 0.018 0.000 1.124 55 R HN 0.696 nan 8.270 nan 0.000 0.463 56 V N -0.241 119.692 119.914 0.031 0.000 3.126 56 V HA 0.412 4.526 4.120 -0.009 0.000 0.314 56 V C 0.843 176.981 176.094 0.073 0.000 1.138 56 V CA -0.979 61.346 62.300 0.041 0.000 1.034 56 V CB 1.607 33.447 31.823 0.029 0.000 1.075 56 V HN 0.526 nan 8.190 nan 0.000 0.442 57 L N 1.827 123.105 121.223 0.093 0.000 1.982 57 L HA 0.573 4.908 4.340 -0.009 0.000 0.206 57 L C 1.072 178.102 176.870 0.267 0.000 1.078 57 L CA 2.419 57.357 54.840 0.163 0.000 0.749 57 L CB -0.843 41.313 42.059 0.162 0.000 0.894 57 L HN 1.080 nan 8.230 nan 0.000 0.436 58 G N -3.239 105.662 108.800 0.168 0.000 2.600 58 G HA2 0.493 4.448 3.960 -0.009 0.000 0.303 58 G HA3 0.493 4.448 3.960 -0.009 0.000 0.303 58 G C 0.466 175.339 174.900 -0.045 0.000 1.253 58 G CA -0.093 45.023 45.100 0.027 0.000 0.974 58 G HN 0.460 nan 8.290 nan 0.000 0.483 59 A N 0.120 122.865 122.820 -0.125 0.000 1.940 59 A HA -0.051 4.264 4.320 -0.009 0.000 0.219 59 A C 2.221 179.746 177.584 -0.098 0.000 1.176 59 A CA 1.251 53.227 52.037 -0.102 0.000 0.631 59 A CB -0.395 18.520 19.000 -0.141 0.000 0.814 59 A HN 0.521 nan 8.150 nan 0.000 0.446 60 I N -0.205 120.293 120.570 -0.119 0.000 2.454 60 I HA -0.187 3.978 4.170 -0.009 0.000 0.254 60 I C 1.860 177.949 176.117 -0.047 0.000 1.156 60 I CA 1.514 62.762 61.300 -0.087 0.000 1.433 60 I CB -1.215 36.736 38.000 -0.081 0.000 1.082 60 I HN 0.329 nan 8.210 nan 0.000 0.432 61 E N 0.475 120.657 120.200 -0.030 0.000 2.482 61 E HA 0.009 4.354 4.350 -0.009 0.000 0.196 61 E C 2.138 178.731 176.600 -0.012 0.000 1.047 61 E CA 0.222 56.617 56.400 -0.009 0.000 0.869 61 E CB -0.122 29.586 29.700 0.013 0.000 0.836 61 E HN 0.453 nan 8.360 nan 0.000 0.520 62 I N 0.956 121.513 120.570 -0.022 0.000 2.163 62 I HA -0.179 3.985 4.170 -0.009 0.000 0.240 62 I C -0.785 175.318 176.117 -0.024 0.000 1.081 62 I CA 1.002 62.288 61.300 -0.022 0.000 1.353 62 I CB -1.139 36.844 38.000 -0.028 0.000 1.054 62 I HN 0.096 nan 8.210 nan 0.000 0.407 63 P HA -0.169 nan 4.420 nan 0.000 0.215 63 P C 1.980 179.270 177.300 -0.017 0.000 1.153 63 P CA 1.160 64.245 63.100 -0.024 0.000 0.853 63 P CB 0.027 31.710 31.700 -0.027 0.000 0.788 64 V N -0.608 119.298 119.914 -0.014 0.000 2.515 64 V HA -0.153 3.962 4.120 -0.009 0.000 0.250 64 V C 2.076 178.166 176.094 -0.007 0.000 1.058 64 V CA 1.660 63.955 62.300 -0.008 0.000 1.064 64 V CB -0.722 31.098 31.823 -0.005 0.000 0.675 64 V HN -0.093 nan 8.190 nan 0.000 0.461 65 V N 0.312 120.220 119.914 -0.010 0.000 2.488 65 V HA -0.085 4.029 4.120 -0.009 0.000 0.246 65 V C 2.772 178.853 176.094 -0.022 0.000 1.046 65 V CA 1.703 63.995 62.300 -0.013 0.000 1.053 65 V CB -0.929 30.886 31.823 -0.013 0.000 0.679 65 V HN 0.608 nan 8.190 nan 0.000 0.458 66 A N -0.551 122.254 122.820 -0.025 0.000 1.933 66 A HA -0.317 3.997 4.320 -0.009 0.000 0.218 66 A C 2.247 179.821 177.584 -0.017 0.000 1.175 66 A CA 2.159 54.178 52.037 -0.031 0.000 0.628 66 A CB -0.557 18.425 19.000 -0.029 0.000 0.814 66 A HN 0.601 nan 8.150 nan 0.000 0.444 67 Q N -0.647 119.147 119.800 -0.009 0.000 2.061 67 Q HA -0.283 4.051 4.340 -0.009 0.000 0.204 67 Q C 2.031 178.037 176.000 0.009 0.000 0.984 67 Q CA 2.106 57.909 55.803 0.000 0.000 0.846 67 Q CB -0.170 28.567 28.738 -0.001 0.000 0.902 67 Q HN 0.656 nan 8.270 nan 0.000 0.421 68 E N 0.394 120.598 120.200 0.007 0.000 2.077 68 E HA -0.164 4.180 4.350 -0.009 0.000 0.193 68 E C 1.932 178.554 176.600 0.036 0.000 0.989 68 E CA 1.344 57.755 56.400 0.018 0.000 0.800 68 E CB -0.323 29.385 29.700 0.012 0.000 0.746 68 E HN 0.480 nan 8.360 nan 0.000 0.452 69 L N -0.227 121.003 121.223 0.011 0.000 2.141 69 L HA -0.058 4.277 4.340 -0.009 0.000 0.209 69 L C 2.430 179.367 176.870 0.112 0.000 1.094 69 L CA 0.926 55.768 54.840 0.003 0.000 0.763 69 L CB -0.498 41.460 42.059 -0.169 0.000 0.908 69 L HN 0.195 nan 8.230 nan 0.000 0.437 70 A N 0.084 122.939 122.820 0.059 0.000 2.070 70 A HA -0.172 4.143 4.320 -0.009 0.000 0.220 70 A C 2.333 179.965 177.584 0.080 0.000 1.159 70 A CA 1.134 53.213 52.037 0.070 0.000 0.656 70 A CB -0.440 18.579 19.000 0.032 0.000 0.800 70 A HN 0.343 nan 8.150 nan 0.000 0.453 71 R N -0.862 119.683 120.500 0.075 0.000 2.189 71 R HA -0.025 4.309 4.340 -0.009 0.000 0.223 71 R C 1.415 177.742 176.300 0.046 0.000 1.092 71 R CA 1.333 57.464 56.100 0.051 0.000 0.989 71 R CB -0.179 30.145 30.300 0.041 0.000 0.876 71 R HN 0.630 nan 8.270 nan 0.000 0.457 72 N N -0.671 118.084 118.700 0.092 0.000 2.159 72 N HA 0.022 4.757 4.740 -0.009 0.000 0.217 72 N C -0.863 174.499 175.510 -0.246 0.000 1.223 72 N CA -0.048 52.989 53.050 -0.022 0.000 0.896 72 N CB 0.653 39.152 38.487 0.019 0.000 1.064 72 N HN 0.111 nan 8.380 nan 0.000 0.518 73 H N -0.836 118.232 119.070 -0.003 0.000 2.821 73 H HA 0.268 4.818 4.556 -0.009 0.000 0.373 73 H C -0.247 175.078 175.328 -0.005 0.000 1.165 73 H CA -0.607 55.439 56.048 -0.004 0.000 1.154 73 H CB 1.510 31.271 29.762 -0.003 0.000 1.765 73 H HN -0.088 nan 8.280 nan 0.000 0.549 74 D N 0.475 120.927 120.400 0.086 0.000 2.323 74 D HA 0.256 4.891 4.640 -0.009 0.000 0.209 74 D C 0.072 176.403 176.300 0.051 0.000 0.973 74 D CA 0.722 54.749 54.000 0.045 0.000 0.874 74 D CB 0.551 41.361 40.800 0.018 0.000 0.930 74 D HN 0.515 nan 8.370 nan 0.000 0.521 75 A N -0.093 122.773 122.820 0.077 0.000 2.594 75 A HA 0.539 4.854 4.320 -0.009 0.000 0.296 75 A C -1.391 176.213 177.584 0.034 0.000 1.061 75 A CA -0.602 51.461 52.037 0.043 0.000 0.689 75 A CB 1.499 20.515 19.000 0.027 0.000 1.280 75 A HN -0.109 nan 8.150 nan 0.000 0.406 76 V N 1.204 121.119 119.914 0.002 0.000 2.656 76 V HA 0.627 4.742 4.120 -0.009 0.000 0.307 76 V C -0.561 175.518 176.094 -0.026 0.000 1.051 76 V CA -0.674 61.605 62.300 -0.034 0.000 0.893 76 V CB 1.862 33.657 31.823 -0.046 0.000 0.999 76 V HN 0.784 nan 8.190 nan 0.000 0.426 77 V N 3.389 123.283 119.914 -0.033 0.000 2.384 77 V HA 0.752 4.866 4.120 -0.009 0.000 0.287 77 V C 0.376 176.455 176.094 -0.026 0.000 1.020 77 V CA -0.472 61.815 62.300 -0.023 0.000 0.850 77 V CB 1.683 33.496 31.823 -0.016 0.000 0.987 77 V HN 1.019 nan 8.190 nan 0.000 0.436 78 A N 6.895 129.702 122.820 -0.022 0.000 2.274 78 A HA 0.862 5.176 4.320 -0.009 0.000 0.309 78 A C -0.735 176.841 177.584 -0.013 0.000 1.226 78 A CA -0.370 51.654 52.037 -0.022 0.000 0.853 78 A CB 0.385 19.370 19.000 -0.026 0.000 1.146 78 A HN 0.797 nan 8.150 nan 0.000 0.518 79 L N 2.317 123.537 121.223 -0.006 0.000 2.362 79 L HA 0.878 5.213 4.340 -0.009 0.000 0.271 79 L C 0.520 177.400 176.870 0.016 0.000 1.002 79 L CA -0.434 54.409 54.840 0.005 0.000 0.818 79 L CB 2.460 44.526 42.059 0.011 0.000 1.298 79 L HN 0.962 nan 8.230 nan 0.000 0.420 80 G N 1.184 110.000 108.800 0.026 0.000 2.342 80 G HA2 0.527 4.482 3.960 -0.009 0.000 0.297 80 G HA3 0.527 4.482 3.960 -0.009 0.000 0.297 80 G C -2.130 172.807 174.900 0.062 0.000 1.313 80 G CA -0.453 44.677 45.100 0.049 0.000 0.830 80 G HN 0.293 nan 8.290 nan 0.000 0.506 81 V N 0.128 120.107 119.914 0.109 0.000 2.577 81 V HA 0.546 4.660 4.120 -0.009 0.000 0.294 81 V C -0.552 175.641 176.094 0.166 0.000 1.052 81 V CA -0.632 61.741 62.300 0.121 0.000 0.891 81 V CB 1.445 33.361 31.823 0.156 0.000 1.017 81 V HN 0.784 nan 8.190 nan 0.000 0.436 82 V N 6.287 126.252 119.914 0.084 0.000 2.409 82 V HA 0.586 4.701 4.120 -0.009 0.000 0.291 82 V C -0.274 175.966 176.094 0.242 0.000 1.020 82 V CA -0.393 61.967 62.300 0.099 0.000 0.848 82 V CB 1.807 33.567 31.823 -0.106 0.000 0.990 82 V HN 0.714 nan 8.190 nan 0.000 0.430 83 I N 4.101 124.829 120.570 0.264 0.000 2.433 83 I HA 0.511 4.675 4.170 -0.009 0.000 0.292 83 I C 0.395 176.628 176.117 0.194 0.000 1.001 83 I CA -0.702 60.695 61.300 0.161 0.000 1.119 83 I CB 1.801 39.769 38.000 -0.053 0.000 1.289 83 I HN 0.548 nan 8.210 nan 0.000 0.438 84 R N 3.513 123.896 120.500 -0.195 0.000 2.570 84 R HA 0.292 4.627 4.340 -0.009 0.000 0.277 84 R C 0.257 176.517 176.300 -0.067 0.000 1.039 84 R CA 0.348 56.215 56.100 -0.388 0.000 1.065 84 R CB 0.634 30.424 30.300 -0.849 0.000 0.964 84 R HN 0.918 nan 8.270 nan 0.000 0.428 85 G N 1.687 110.514 108.800 0.044 0.000 3.039 85 G HA2 0.055 4.010 3.960 -0.009 0.000 0.159 85 G HA3 0.055 4.010 3.960 -0.009 0.000 0.159 85 G C -0.107 174.824 174.900 0.051 0.000 1.284 85 G CA -0.333 44.818 45.100 0.086 0.000 0.996 85 G HN 0.679 nan 8.290 nan 0.000 0.592 86 Q N -0.601 119.244 119.800 0.074 0.000 2.398 86 Q HA 0.136 4.470 4.340 -0.009 0.000 0.204 86 Q C 1.085 177.124 176.000 0.065 0.000 0.932 86 Q CA 0.833 56.668 55.803 0.054 0.000 0.916 86 Q CB 0.306 29.075 28.738 0.051 0.000 1.024 86 Q HN 0.536 nan 8.270 nan 0.000 0.504 87 T N -3.027 111.587 114.554 0.100 0.000 2.927 87 T HA 0.347 4.691 4.350 -0.009 0.000 0.286 87 T C -2.194 172.602 174.700 0.159 0.000 1.040 87 T CA -1.968 60.205 62.100 0.121 0.000 1.010 87 T CB 1.217 70.164 68.868 0.132 0.000 1.177 87 T HN -0.289 nan 8.240 nan 0.000 0.546 88 P HA 0.002 nan 4.420 nan 0.000 0.231 88 P C 1.196 178.672 177.300 0.294 0.000 1.158 88 P CA 0.619 63.851 63.100 0.221 0.000 0.763 88 P CB -0.240 31.640 31.700 0.300 0.000 0.805 89 H N -1.412 117.787 119.070 0.214 0.000 2.426 89 H HA -0.192 4.358 4.556 -0.011 0.000 0.298 89 H C 1.783 177.188 175.328 0.127 0.000 1.107 89 H CA 1.044 57.220 56.048 0.212 0.000 1.298 89 H CB -0.360 29.480 29.762 0.129 0.000 1.377 89 H HN 0.101 nan 8.280 nan 0.000 0.519 90 F N 2.181 122.108 119.950 -0.037 0.000 2.063 90 F HA -0.326 4.200 4.527 -0.002 0.000 0.298 90 F C 2.040 177.706 175.800 -0.224 0.000 1.105 90 F CA 2.220 60.140 58.000 -0.133 0.000 1.215 90 F CB -0.418 38.538 39.000 -0.072 0.000 0.972 90 F HN 0.150 nan 8.300 nan 0.000 0.483 91 D N -0.587 119.712 120.400 -0.168 0.000 2.116 91 D HA -0.240 4.394 4.640 -0.009 0.000 0.193 91 D C 2.093 178.008 176.300 -0.642 0.000 0.998 91 D CA 2.079 55.800 54.000 -0.465 0.000 0.836 91 D CB -0.778 39.639 40.800 -0.638 0.000 0.951 91 D HN 0.430 nan 8.370 nan 0.000 0.449 92 Y N 0.421 120.604 120.300 -0.196 0.000 2.337 92 Y HA -0.028 4.518 4.550 -0.006 0.000 0.293 92 Y C 2.514 178.226 175.900 -0.312 0.000 1.123 92 Y CA 0.048 58.024 58.100 -0.206 0.000 1.201 92 Y CB -0.668 37.721 38.460 -0.118 0.000 1.011 92 Y HN -0.174 nan 8.280 nan 0.000 0.545 93 V N -1.351 118.330 119.914 -0.388 0.000 2.295 93 V HA -0.335 3.779 4.120 -0.009 0.000 0.246 93 V C 2.306 178.185 176.094 -0.358 0.000 1.049 93 V CA 1.818 63.875 62.300 -0.405 0.000 1.024 93 V CB -1.000 30.522 31.823 -0.502 0.000 0.648 93 V HN 0.513 nan 8.190 nan 0.000 0.447 94 C N -0.045 118.966 119.300 -0.482 0.000 2.446 94 C HA -0.128 4.327 4.460 -0.009 0.000 0.277 94 C C 2.540 177.372 174.990 -0.264 0.000 1.275 94 C CA 0.725 59.484 59.018 -0.432 0.000 1.727 94 C CB -1.061 26.299 27.740 -0.633 0.000 2.010 94 C HN 0.596 nan 8.230 nan 0.000 0.486 95 D N 1.114 121.374 120.400 -0.233 0.000 2.097 95 D HA -0.092 4.543 4.640 -0.009 0.000 0.195 95 D C 2.310 178.556 176.300 -0.091 0.000 0.989 95 D CA 1.783 55.704 54.000 -0.131 0.000 0.827 95 D CB -0.554 40.201 40.800 -0.075 0.000 0.966 95 D HN 0.489 nan 8.370 nan 0.000 0.456 96 A N 0.527 123.291 122.820 -0.093 0.000 1.902 96 A HA -0.136 4.179 4.320 -0.009 0.000 0.217 96 A C 2.544 180.080 177.584 -0.080 0.000 1.181 96 A CA 1.294 53.289 52.037 -0.070 0.000 0.623 96 A CB -0.729 18.229 19.000 -0.071 0.000 0.818 96 A HN 0.150 nan 8.150 nan 0.000 0.443 97 V N -0.451 119.397 119.914 -0.111 0.000 2.307 97 V HA -0.218 3.897 4.120 -0.009 0.000 0.245 97 V C 2.750 178.796 176.094 -0.079 0.000 1.045 97 V CA 2.462 64.703 62.300 -0.099 0.000 1.024 97 V CB -1.287 30.462 31.823 -0.124 0.000 0.651 97 V HN 0.595 nan 8.190 nan 0.000 0.449 98 T N -0.554 113.947 114.554 -0.088 0.000 2.652 98 T HA -0.304 4.041 4.350 -0.009 0.000 0.267 98 T C 1.959 176.630 174.700 -0.049 0.000 1.039 98 T CA 1.959 64.019 62.100 -0.068 0.000 1.153 98 T CB -0.287 68.536 68.868 -0.075 0.000 0.863 98 T HN 0.514 nan 8.240 nan 0.000 0.428 99 Q N -0.093 119.679 119.800 -0.046 0.000 2.084 99 Q HA -0.048 4.287 4.340 -0.009 0.000 0.202 99 Q C 2.690 178.673 176.000 -0.028 0.000 0.978 99 Q CA 1.442 57.225 55.803 -0.032 0.000 0.844 99 Q CB -0.388 28.334 28.738 -0.026 0.000 0.898 99 Q HN 0.608 nan 8.270 nan 0.000 0.426 100 G N 0.321 109.101 108.800 -0.033 0.000 2.395 100 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.214 100 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.214 100 G C 1.370 176.254 174.900 -0.026 0.000 1.177 100 G CA 0.221 45.304 45.100 -0.028 0.000 0.794 100 G HN 0.157 nan 8.290 nan 0.000 0.532 101 L N 0.655 121.859 121.223 -0.031 0.000 2.083 101 L HA -0.082 4.253 4.340 -0.009 0.000 0.209 101 L C 3.134 179.991 176.870 -0.021 0.000 1.083 101 L CA 1.484 56.308 54.840 -0.027 0.000 0.752 101 L CB -0.869 41.171 42.059 -0.032 0.000 0.899 101 L HN 0.174 nan 8.230 nan 0.000 0.433 102 T N -0.898 113.642 114.554 -0.022 0.000 2.708 102 T HA -0.189 4.155 4.350 -0.009 0.000 0.266 102 T C 2.084 176.776 174.700 -0.013 0.000 1.037 102 T CA 1.024 63.113 62.100 -0.018 0.000 1.146 102 T CB -0.200 68.657 68.868 -0.019 0.000 0.865 102 T HN 0.219 nan 8.240 nan 0.000 0.435 103 R N 0.747 121.239 120.500 -0.013 0.000 2.083 103 R HA -0.084 4.251 4.340 -0.009 0.000 0.237 103 R C 2.369 178.665 176.300 -0.008 0.000 1.137 103 R CA 1.281 57.375 56.100 -0.010 0.000 0.951 103 R CB -0.772 29.522 30.300 -0.010 0.000 0.851 103 R HN 0.274 nan 8.270 nan 0.000 0.434 104 V N 1.231 121.139 119.914 -0.009 0.000 2.407 104 V HA -0.263 3.852 4.120 -0.009 0.000 0.248 104 V C 2.537 178.629 176.094 -0.003 0.000 1.055 104 V CA 2.101 64.397 62.300 -0.006 0.000 1.049 104 V CB -0.549 31.268 31.823 -0.009 0.000 0.662 104 V HN 0.566 nan 8.190 nan 0.000 0.455 105 S N 0.067 115.763 115.700 -0.005 0.000 2.368 105 S HA -0.143 4.322 4.470 -0.009 0.000 0.225 105 S C 1.922 176.521 174.600 -0.001 0.000 1.030 105 S CA 1.620 59.819 58.200 -0.003 0.000 0.999 105 S CB -0.537 62.660 63.200 -0.005 0.000 0.844 105 S HN 0.531 nan 8.310 nan 0.000 0.459 106 L N 0.963 122.185 121.223 -0.002 0.000 2.209 106 L HA 0.050 4.384 4.340 -0.009 0.000 0.207 106 L C 2.292 179.163 176.870 0.001 0.000 1.094 106 L CA 0.955 55.794 54.840 -0.001 0.000 0.790 106 L CB -0.614 41.443 42.059 -0.002 0.000 0.932 106 L HN 0.198 nan 8.230 nan 0.000 0.447 107 D N 0.182 120.583 120.400 0.000 0.000 2.097 107 D HA -0.168 4.466 4.640 -0.009 0.000 0.195 107 D C 2.310 178.612 176.300 0.004 0.000 0.989 107 D CA 1.910 55.911 54.000 0.002 0.000 0.827 107 D CB -0.047 40.754 40.800 0.001 0.000 0.966 107 D HN 0.299 nan 8.370 nan 0.000 0.456 108 S N -1.067 114.636 115.700 0.005 0.000 2.548 108 S HA 0.073 4.537 4.470 -0.009 0.000 0.215 108 S C 0.758 175.364 174.600 0.009 0.000 0.976 108 S CA 0.255 58.461 58.200 0.009 0.000 0.908 108 S CB 0.196 63.404 63.200 0.013 0.000 0.781 108 S HN -0.010 nan 8.310 nan 0.000 0.519 109 S N 0.977 116.681 115.700 0.007 0.000 3.614 109 S HA -0.118 4.347 4.470 -0.009 0.000 0.360 109 S C -0.167 174.438 174.600 0.008 0.000 1.023 109 S CA 0.974 59.177 58.200 0.006 0.000 1.114 109 S CB -2.116 61.088 63.200 0.006 0.000 0.907 109 S HN 0.796 nan 8.310 nan 0.000 0.470 110 T N 2.211 116.770 114.554 0.009 0.000 2.881 110 T HA 0.506 4.850 4.350 -0.009 0.000 0.290 110 T C -2.880 171.825 174.700 0.008 0.000 1.000 110 T CA -1.422 60.685 62.100 0.012 0.000 0.978 110 T CB 1.991 70.871 68.868 0.021 0.000 0.997 110 T HN -0.180 nan 8.240 nan 0.000 0.443 111 P HA 0.205 nan 4.420 nan 0.000 0.263 111 P C -0.718 176.583 177.300 0.001 0.000 1.195 111 P CA -0.269 62.833 63.100 0.003 0.000 0.762 111 P CB 0.220 31.922 31.700 0.003 0.000 0.799 112 I N 2.572 123.140 120.570 -0.004 0.000 2.428 112 I HA 0.344 4.509 4.170 -0.009 0.000 0.279 112 I C 0.509 176.618 176.117 -0.012 0.000 1.040 112 I CA -1.137 60.157 61.300 -0.010 0.000 1.171 112 I CB 0.648 38.640 38.000 -0.013 0.000 1.312 112 I HN 0.271 nan 8.210 nan 0.000 0.470 113 A N 5.645 128.458 122.820 -0.012 0.000 2.401 113 A HA 0.251 4.566 4.320 -0.009 0.000 0.259 113 A C 0.425 178.000 177.584 -0.015 0.000 1.103 113 A CA -0.303 51.727 52.037 -0.012 0.000 0.789 113 A CB 0.199 19.194 19.000 -0.009 0.000 1.035 113 A HN 0.688 nan 8.150 nan 0.000 0.491 114 N N 2.386 121.077 118.700 -0.016 0.000 2.558 114 N HA 0.234 4.968 4.740 -0.009 0.000 0.233 114 N C 0.499 176.000 175.510 -0.016 0.000 1.038 114 N CA 0.360 53.398 53.050 -0.020 0.000 0.934 114 N CB 0.901 39.373 38.487 -0.025 0.000 1.175 114 N HN 0.670 nan 8.380 nan 0.000 0.512 115 G N 2.216 111.008 108.800 -0.013 0.000 3.609 115 G HA2 0.154 4.108 3.960 -0.009 0.000 0.280 115 G HA3 0.154 4.108 3.960 -0.009 0.000 0.280 115 G C -0.006 174.890 174.900 -0.006 0.000 1.155 115 G CA -0.187 44.909 45.100 -0.007 0.000 0.876 115 G HN 0.360 nan 8.290 nan 0.000 0.535 116 V N 2.402 122.307 119.914 -0.015 0.000 2.372 116 V HA 0.223 4.337 4.120 -0.009 0.000 0.261 116 V C 0.624 176.709 176.094 -0.014 0.000 1.055 116 V CA -0.603 61.687 62.300 -0.017 0.000 0.930 116 V CB 0.805 32.603 31.823 -0.041 0.000 1.031 116 V HN 0.228 nan 8.190 nan 0.000 0.479 117 L N 5.258 126.484 121.223 0.004 0.000 2.490 117 L HA 0.289 4.623 4.340 -0.009 0.000 0.274 117 L C 0.701 177.587 176.870 0.025 0.000 1.201 117 L CA 0.306 55.154 54.840 0.014 0.000 0.869 117 L CB 0.677 42.747 42.059 0.018 0.000 1.123 117 L HN 0.802 nan 8.230 nan 0.000 0.484 118 T N -1.163 113.423 114.554 0.054 0.000 3.009 118 T HA 0.479 4.824 4.350 -0.009 0.000 0.346 118 T C -0.212 174.634 174.700 0.243 0.000 1.092 118 T CA -0.764 61.425 62.100 0.148 0.000 1.080 118 T CB 1.027 69.920 68.868 0.042 0.000 1.037 118 T HN 0.680 nan 8.240 nan 0.000 0.487 119 T N 0.288 114.973 114.554 0.219 0.000 2.930 119 T HA 0.515 4.860 4.350 -0.009 0.000 0.290 119 T C 0.662 175.296 174.700 -0.110 0.000 1.052 119 T CA -0.956 61.174 62.100 0.050 0.000 1.017 119 T CB 1.644 70.511 68.868 -0.001 0.000 1.137 119 T HN 0.186 nan 8.240 nan 0.000 0.511 120 N N 0.764 119.363 118.700 -0.169 0.000 2.300 120 N HA 0.086 4.821 4.740 -0.009 0.000 0.179 120 N C 0.925 176.338 175.510 -0.161 0.000 1.016 120 N CA 1.181 54.082 53.050 -0.248 0.000 0.876 120 N CB -0.028 38.346 38.487 -0.188 0.000 0.979 120 N HN 0.956 nan 8.380 nan 0.000 0.432 121 T N -3.283 111.210 114.554 -0.101 0.000 2.901 121 T HA 0.316 4.660 4.350 -0.009 0.000 0.293 121 T C 0.750 175.410 174.700 -0.066 0.000 1.084 121 T CA -0.790 61.268 62.100 -0.070 0.000 1.008 121 T CB 2.717 71.554 68.868 -0.052 0.000 1.170 121 T HN -0.090 nan 8.240 nan 0.000 0.509 122 E N 0.281 120.447 120.200 -0.056 0.000 2.110 122 E HA -0.197 4.147 4.350 -0.009 0.000 0.193 122 E C 1.923 178.498 176.600 -0.041 0.000 0.988 122 E CA 1.429 57.792 56.400 -0.063 0.000 0.804 122 E CB 0.024 29.706 29.700 -0.029 0.000 0.745 122 E HN 0.832 nan 8.360 nan 0.000 0.458 123 E N 0.627 120.810 120.200 -0.028 0.000 2.085 123 E HA -0.300 4.045 4.350 -0.009 0.000 0.194 123 E C 1.879 178.466 176.600 -0.021 0.000 0.994 123 E CA 1.434 57.822 56.400 -0.020 0.000 0.801 123 E CB -0.287 29.403 29.700 -0.017 0.000 0.743 123 E HN 0.376 nan 8.360 nan 0.000 0.453 124 Q N 0.347 120.130 119.800 -0.028 0.000 2.119 124 Q HA -0.039 4.296 4.340 -0.009 0.000 0.201 124 Q C 2.294 178.282 176.000 -0.020 0.000 0.972 124 Q CA 1.457 57.246 55.803 -0.023 0.000 0.847 124 Q CB -0.127 28.595 28.738 -0.028 0.000 0.903 124 Q HN 0.474 nan 8.270 nan 0.000 0.433 125 A N 0.810 123.611 122.820 -0.031 0.000 1.873 125 A HA -0.148 4.167 4.320 -0.009 0.000 0.215 125 A C 2.041 179.616 177.584 -0.015 0.000 1.186 125 A CA 1.051 53.070 52.037 -0.030 0.000 0.616 125 A CB -0.647 18.313 19.000 -0.067 0.000 0.823 125 A HN 0.283 nan 8.150 nan 0.000 0.442 126 L N -0.614 120.600 121.223 -0.015 0.000 2.083 126 L HA -0.173 4.161 4.340 -0.009 0.000 0.209 126 L C 2.101 178.970 176.870 -0.002 0.000 1.083 126 L CA 1.531 56.369 54.840 -0.003 0.000 0.752 126 L CB -0.509 41.549 42.059 -0.002 0.000 0.899 126 L HN 0.310 nan 8.230 nan 0.000 0.433 127 D N 0.054 120.451 120.400 -0.005 0.000 2.371 127 D HA -0.102 4.532 4.640 -0.009 0.000 0.221 127 D C 1.692 177.991 176.300 -0.002 0.000 0.986 127 D CA 0.790 54.788 54.000 -0.003 0.000 0.899 127 D CB 0.228 41.024 40.800 -0.006 0.000 0.902 127 D HN 0.167 nan 8.370 nan 0.000 0.530 128 R N -1.109 119.391 120.500 -0.001 0.000 2.565 128 R HA 0.413 4.747 4.340 -0.009 0.000 0.347 128 R C 0.820 177.122 176.300 0.005 0.000 1.010 128 R CA 0.199 56.300 56.100 0.001 0.000 1.126 128 R CB 1.063 31.363 30.300 0.001 0.000 1.331 128 R HN -0.039 nan 8.270 nan 0.000 0.552 129 A N 0.337 123.161 122.820 0.006 0.000 2.430 129 A HA 0.344 4.659 4.320 -0.009 0.000 0.243 129 A C 1.157 178.747 177.584 0.010 0.000 1.254 129 A CA 0.293 52.337 52.037 0.010 0.000 0.914 129 A CB 0.248 19.257 19.000 0.015 0.000 0.998 129 A HN 0.284 nan 8.150 nan 0.000 0.515 130 G N 0.006 108.810 108.800 0.007 0.000 2.273 130 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.280 130 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.280 130 G C -0.016 174.889 174.900 0.007 0.000 1.047 130 G CA 0.298 45.402 45.100 0.006 0.000 0.869 130 G HN 0.295 nan 8.290 nan 0.000 0.502 131 L N -0.554 120.674 121.223 0.008 0.000 2.476 131 L HA 0.314 4.649 4.340 -0.009 0.000 0.255 131 L C 0.001 176.874 176.870 0.006 0.000 1.218 131 L CA -1.552 53.292 54.840 0.008 0.000 0.819 131 L CB -0.076 41.988 42.059 0.008 0.000 1.119 131 L HN -0.052 nan 8.230 nan 0.000 0.485 132 P HA -0.130 nan 4.420 nan 0.000 0.216 132 P C 1.029 178.331 177.300 0.003 0.000 1.153 132 P CA 1.594 64.696 63.100 0.004 0.000 0.858 132 P CB 0.121 31.824 31.700 0.004 0.000 0.789 133 T N -5.469 109.087 114.554 0.003 0.000 3.122 133 T HA 0.206 4.551 4.350 -0.009 0.000 0.250 133 T C 0.685 175.386 174.700 0.001 0.000 1.067 133 T CA -0.329 61.772 62.100 0.002 0.000 0.966 133 T CB -0.644 68.225 68.868 0.002 0.000 1.002 133 T HN -0.151 nan 8.240 nan 0.000 0.542 134 S N 1.299 117.000 115.700 0.002 0.000 2.572 134 S HA 0.514 4.979 4.470 -0.009 0.000 0.279 134 S C 1.665 176.265 174.600 0.001 0.000 1.341 134 S CA -0.141 58.060 58.200 0.001 0.000 1.043 134 S CB 0.900 64.102 63.200 0.003 0.000 0.887 134 S HN 0.594 nan 8.310 nan 0.000 0.516 135 A N 2.040 124.860 122.820 -0.000 0.000 2.014 135 A HA 0.044 4.359 4.320 -0.009 0.000 0.218 135 A C 0.808 178.392 177.584 0.000 0.000 1.163 135 A CA 1.081 53.118 52.037 -0.001 0.000 0.652 135 A CB -0.297 18.702 19.000 -0.002 0.000 0.808 135 A HN 0.907 nan 8.150 nan 0.000 0.449 136 E N -2.281 117.919 120.200 0.001 0.000 2.447 136 E HA 0.451 4.796 4.350 -0.009 0.000 0.279 136 E C -2.126 174.475 176.600 0.002 0.000 1.053 136 E CA -0.866 55.534 56.400 0.001 0.000 0.840 136 E CB 0.702 30.402 29.700 0.001 0.000 1.409 136 E HN -0.095 nan 8.360 nan 0.000 0.461 137 D N 0.326 120.727 120.400 0.003 0.000 2.389 137 D HA 0.218 4.852 4.640 -0.009 0.000 0.256 137 D C -0.202 176.101 176.300 0.004 0.000 1.239 137 D CA -0.440 53.562 54.000 0.004 0.000 0.925 137 D CB 1.290 42.093 40.800 0.004 0.000 1.145 137 D HN 0.483 nan 8.370 nan 0.000 0.542 138 K N 1.156 121.559 120.400 0.004 0.000 2.365 138 K HA 0.037 4.352 4.320 -0.009 0.000 0.199 138 K C 1.720 178.322 176.600 0.003 0.000 1.045 138 K CA 0.585 56.873 56.287 0.003 0.000 0.962 138 K CB 0.444 32.945 32.500 0.003 0.000 0.759 138 K HN 0.390 nan 8.250 nan 0.000 0.469 139 G N 1.651 110.454 108.800 0.005 0.000 2.394 139 G HA2 -0.221 3.734 3.960 -0.009 0.000 0.214 139 G HA3 -0.221 3.734 3.960 -0.009 0.000 0.214 139 G C 1.668 176.570 174.900 0.003 0.000 1.176 139 G CA 0.822 45.925 45.100 0.005 0.000 0.786 139 G HN 0.304 nan 8.290 nan 0.000 0.533 140 A N 0.653 123.475 122.820 0.004 0.000 1.883 140 A HA -0.157 4.158 4.320 -0.009 0.000 0.217 140 A C 2.334 179.919 177.584 0.002 0.000 1.186 140 A CA 2.124 54.163 52.037 0.003 0.000 0.624 140 A CB -0.610 18.392 19.000 0.003 0.000 0.822 140 A HN 0.448 nan 8.150 nan 0.000 0.444 141 Q N -0.775 119.026 119.800 0.001 0.000 2.096 141 Q HA -0.158 4.176 4.340 -0.009 0.000 0.204 141 Q C 2.405 178.405 176.000 -0.001 0.000 0.982 141 Q CA 1.622 57.425 55.803 0.000 0.000 0.850 141 Q CB -0.425 28.313 28.738 -0.000 0.000 0.901 141 Q HN 0.704 nan 8.270 nan 0.000 0.422 142 A N 0.238 123.057 122.820 -0.002 0.000 1.969 142 A HA -0.156 4.158 4.320 -0.009 0.000 0.218 142 A C 2.178 179.760 177.584 -0.003 0.000 1.169 142 A CA 1.760 53.795 52.037 -0.003 0.000 0.635 142 A CB -0.643 18.354 19.000 -0.005 0.000 0.810 142 A HN 0.327 nan 8.150 nan 0.000 0.445 143 T N -0.505 114.048 114.554 -0.001 0.000 2.857 143 T HA -0.062 4.283 4.350 -0.009 0.000 0.266 143 T C 1.870 176.571 174.700 0.001 0.000 1.048 143 T CA 1.301 63.401 62.100 0.000 0.000 1.139 143 T CB -0.326 68.543 68.868 0.001 0.000 0.874 143 T HN 0.151 nan 8.240 nan 0.000 0.455 144 V N 1.976 121.890 119.914 0.001 0.000 2.287 144 V HA -0.207 3.907 4.120 -0.009 0.000 0.248 144 V C 2.935 179.029 176.094 -0.000 0.000 1.053 144 V CA 1.808 64.109 62.300 0.000 0.000 1.027 144 V CB -1.277 30.547 31.823 0.000 0.000 0.646 144 V HN 0.532 nan 8.190 nan 0.000 0.447 145 A N 0.018 122.837 122.820 -0.001 0.000 1.883 145 A HA -0.183 4.132 4.320 -0.009 0.000 0.217 145 A C 2.447 180.030 177.584 -0.001 0.000 1.186 145 A CA 2.433 54.469 52.037 -0.002 0.000 0.624 145 A CB -0.932 18.066 19.000 -0.003 0.000 0.822 145 A HN 0.596 nan 8.150 nan 0.000 0.444 146 A N -0.397 122.422 122.820 -0.001 0.000 1.877 146 A HA -0.060 4.254 4.320 -0.009 0.000 0.216 146 A C 2.219 179.805 177.584 0.003 0.000 1.186 146 A CA 1.606 53.643 52.037 0.001 0.000 0.620 146 A CB -0.645 18.356 19.000 0.001 0.000 0.822 146 A HN 0.478 nan 8.150 nan 0.000 0.443 147 L N -0.990 120.235 121.223 0.003 0.000 2.056 147 L HA -0.144 4.191 4.340 -0.009 0.000 0.207 147 L C 3.105 179.974 176.870 -0.001 0.000 1.078 147 L CA 0.990 55.832 54.840 0.003 0.000 0.749 147 L CB -0.581 41.480 42.059 0.003 0.000 0.901 147 L HN 0.443 nan 8.230 nan 0.000 0.433 148 A N -0.317 122.502 122.820 -0.002 0.000 1.933 148 A HA -0.180 4.134 4.320 -0.009 0.000 0.218 148 A C 2.341 179.923 177.584 -0.004 0.000 1.175 148 A CA 2.262 54.297 52.037 -0.003 0.000 0.628 148 A CB -0.822 18.177 19.000 -0.002 0.000 0.814 148 A HN 0.392 nan 8.150 nan 0.000 0.444 149 T N 0.188 114.741 114.554 -0.003 0.000 2.821 149 T HA 0.064 4.408 4.350 -0.009 0.000 0.267 149 T C 2.220 176.917 174.700 -0.004 0.000 1.046 149 T CA 1.303 63.402 62.100 -0.003 0.000 1.139 149 T CB -0.383 68.484 68.868 -0.001 0.000 0.871 149 T HN 0.578 nan 8.240 nan 0.000 0.454 150 A N 1.350 124.168 122.820 -0.003 0.000 1.902 150 A HA 0.017 4.332 4.320 -0.009 0.000 0.217 150 A C 2.289 179.863 177.584 -0.017 0.000 1.181 150 A CA 1.169 53.203 52.037 -0.006 0.000 0.623 150 A CB -0.852 18.148 19.000 0.000 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.907 120.306 121.223 -0.018 0.000 2.046 151 L HA -0.158 4.176 4.340 -0.009 0.000 0.208 151 L C 2.820 179.672 176.870 -0.032 0.000 1.077 151 L CA 1.756 56.579 54.840 -0.028 0.000 0.747 151 L CB -0.854 41.192 42.059 -0.021 0.000 0.896 151 L HN 0.341 nan 8.230 nan 0.000 0.432 152 T N 0.248 114.791 114.554 -0.018 0.000 2.684 152 T HA -0.179 4.166 4.350 -0.009 0.000 0.267 152 T C 1.952 176.645 174.700 -0.013 0.000 1.036 152 T CA 1.291 63.383 62.100 -0.012 0.000 1.148 152 T CB -0.246 68.620 68.868 -0.004 0.000 0.863 152 T HN 0.186 nan 8.240 nan 0.000 0.436 153 L N 0.461 121.676 121.223 -0.013 0.000 2.083 153 L HA -0.049 4.285 4.340 -0.009 0.000 0.209 153 L C 2.875 179.731 176.870 -0.024 0.000 1.083 153 L CA 1.183 56.017 54.840 -0.010 0.000 0.752 153 L CB -0.471 41.584 42.059 -0.006 0.000 0.899 153 L HN 0.169 nan 8.230 nan 0.000 0.433 154 R N 0.381 120.851 120.500 -0.051 0.000 2.081 154 R HA -0.239 4.095 4.340 -0.009 0.000 0.235 154 R C 2.199 178.389 176.300 -0.183 0.000 1.131 154 R CA 1.889 57.926 56.100 -0.104 0.000 0.960 154 R CB -0.030 30.201 30.300 -0.116 0.000 0.856 154 R HN 0.220 nan 8.270 nan 0.000 0.436 155 E N 0.695 120.816 120.200 -0.131 0.000 2.106 155 E HA -0.114 4.231 4.350 -0.009 0.000 0.192 155 E C 1.993 178.643 176.600 0.084 0.000 0.984 155 E CA 1.155 57.498 56.400 -0.095 0.000 0.806 155 E CB -0.228 29.460 29.700 -0.020 0.000 0.750 155 E HN 0.425 nan 8.360 nan 0.000 0.458 156 L N -0.100 121.153 121.223 0.049 0.000 2.141 156 L HA -0.024 4.310 4.340 -0.009 0.000 0.209 156 L C 1.618 178.547 176.870 0.097 0.000 1.094 156 L CA 0.681 55.564 54.840 0.072 0.000 0.763 156 L CB -0.178 41.902 42.059 0.036 0.000 0.908 156 L HN -0.014 nan 8.230 nan 0.000 0.437 157 R N -0.288 120.265 120.500 0.089 0.000 2.531 157 R HA 0.482 4.817 4.340 -0.009 0.000 0.260 157 R C 0.203 176.624 176.300 0.202 0.000 1.144 157 R CA -0.364 55.793 56.100 0.095 0.000 1.171 157 R CB 0.380 30.706 30.300 0.044 0.000 1.199 157 R HN 0.026 nan 8.270 nan 0.000 0.594 158 A N 2.293 125.193 122.820 0.134 0.000 2.515 158 A HA 0.113 4.428 4.320 -0.009 0.000 0.263 158 A C -0.449 177.266 177.584 0.219 0.000 1.096 158 A CA 0.313 52.426 52.037 0.127 0.000 0.769 158 A CB -0.472 18.564 19.000 0.060 0.000 1.040 158 A HN 0.786 nan 8.150 nan 0.000 0.505 159 H N 0.098 119.168 119.070 -0.001 0.000 3.008 159 H HA 0.815 5.366 4.556 -0.009 0.000 0.354 159 H C -0.700 174.627 175.328 -0.001 0.000 1.252 159 H CA -0.353 55.694 56.048 -0.001 0.000 1.117 159 H CB 1.061 30.822 29.762 -0.001 0.000 1.857 159 H HN 0.854 nan 8.280 nan 0.000 0.547 160 S N 0.000 115.707 115.700 0.012 0.000 2.498 160 S HA 0.000 4.465 4.470 -0.009 0.000 0.327 160 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 160 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517