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 3ohz_1_P DATA FIRST_RESID 5 DATA SEQUENCE DLRPNPGANK RRKRVGRGPG SGHGKTATRG HKGQKSRSGG LKDPRRFEGG DATA SEQUENCE RSTTLMRLPK RGMQGQVPGE IKRPRYQGVN LKDLARFEGE VTPELLVRAG DATA SEQUENCE LLKKGYRLKI LGEGEAKPLK VVAHAFSKSA LEKLKAAGGE PVLLEA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.300 176.300 0.000 0.000 2.045 5 D CA 0.000 54.000 54.000 0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 0.000 0.000 0.688 6 L N -1.631 119.593 121.223 0.000 0.000 3.355 6 L HA 0.574 4.914 4.340 -0.000 0.000 0.251 6 L C -0.145 176.725 176.870 0.000 0.000 0.980 6 L CA -0.825 54.015 54.840 0.000 0.000 1.051 6 L CB 1.384 43.443 42.059 0.000 0.000 1.710 6 L HN 0.096 nan 8.230 nan 0.000 0.469 7 R N 1.445 121.945 120.500 -0.000 0.000 2.075 7 R HA 0.259 4.599 4.340 -0.000 0.000 0.232 7 R C -1.419 174.881 176.300 -0.000 0.000 1.126 7 R CA 1.276 57.376 56.100 -0.000 0.000 0.963 7 R CB -1.363 28.937 30.300 -0.000 0.000 0.858 7 R HN 0.689 nan 8.270 nan 0.000 0.435 8 P HA -0.054 nan 4.420 nan 0.000 0.278 8 P C -0.755 176.544 177.300 -0.000 0.000 1.270 8 P CA -0.177 62.923 63.100 -0.000 0.000 0.800 8 P CB 0.079 31.778 31.700 -0.000 0.000 1.142 9 N N 1.265 119.965 118.700 -0.000 0.000 1.628 9 N HA -0.178 4.562 4.740 -0.000 0.000 0.321 9 N C -1.680 173.830 175.510 0.000 0.000 1.268 9 N CA 0.177 53.227 53.050 -0.000 0.000 0.886 9 N CB 0.216 38.703 38.487 -0.000 0.000 1.182 9 N HN 0.299 nan 8.380 nan 0.000 0.495 10 P HA 0.117 nan 4.420 nan 0.000 0.306 10 P C 0.400 177.701 177.300 0.000 0.000 1.274 10 P CA 0.181 63.282 63.100 0.000 0.000 0.988 10 P CB 0.539 32.239 31.700 0.000 0.000 1.520 11 G N 1.570 110.371 108.800 0.000 0.000 2.343 11 G HA2 0.327 4.287 3.960 -0.000 0.000 0.254 11 G HA3 0.327 4.287 3.960 -0.000 0.000 0.254 11 G C 0.309 175.209 174.900 0.001 0.000 1.277 11 G CA 0.511 45.611 45.100 0.000 0.000 0.909 11 G HN 0.378 nan 8.290 nan 0.000 0.502 12 A N 2.220 125.040 122.820 0.001 0.000 1.419 12 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 12 A C 0.888 178.473 177.584 0.001 0.000 1.169 12 A CA 1.075 53.112 52.037 0.001 0.000 0.856 12 A CB -1.316 17.685 19.000 0.001 0.000 1.028 12 A HN 1.417 nan 8.150 nan 0.000 0.167 13 N N 1.470 120.171 118.700 0.001 0.000 2.347 13 N HA 0.423 5.163 4.740 -0.000 0.000 0.253 13 N C -0.139 175.372 175.510 0.002 0.000 1.274 13 N CA -0.598 52.453 53.050 0.001 0.000 0.941 13 N CB 0.338 38.826 38.487 0.002 0.000 1.200 13 N HN 0.470 nan 8.380 nan 0.000 0.514 14 K N 0.489 120.891 120.400 0.002 0.000 2.256 14 K HA -0.008 4.312 4.320 -0.000 0.000 0.213 14 K C -0.488 176.114 176.600 0.002 0.000 1.182 14 K CA 0.599 56.887 56.287 0.002 0.000 1.224 14 K CB -0.453 32.049 32.500 0.002 0.000 1.197 14 K HN 0.490 nan 8.250 nan 0.000 0.223 15 R N 0.364 120.866 120.500 0.002 0.000 2.161 15 R HA -0.059 4.281 4.340 -0.000 0.000 0.146 15 R C 0.425 176.727 176.300 0.003 0.000 0.892 15 R CA -0.093 56.009 56.100 0.003 0.000 0.687 15 R CB -0.394 29.908 30.300 0.003 0.000 1.268 15 R HN 0.399 nan 8.270 nan 0.000 0.415 16 R N 1.123 121.624 120.500 0.002 0.000 2.112 16 R HA 0.115 4.455 4.340 -0.000 0.000 0.216 16 R C 1.046 177.347 176.300 0.002 0.000 1.080 16 R CA 1.538 57.639 56.100 0.002 0.000 0.996 16 R CB -0.124 30.177 30.300 0.002 0.000 0.902 16 R HN 0.186 nan 8.270 nan 0.000 0.449 17 K N 0.497 120.899 120.400 0.002 0.000 2.852 17 K HA -0.257 4.063 4.320 -0.000 0.000 0.248 17 K C 0.071 176.672 176.600 0.003 0.000 0.967 17 K CA 0.830 57.118 56.287 0.003 0.000 0.724 17 K CB -0.583 31.919 32.500 0.004 0.000 1.223 17 K HN 0.255 nan 8.250 nan 0.000 0.480 18 R N 0.762 121.263 120.500 0.002 0.000 2.475 18 R HA -0.083 4.257 4.340 -0.000 0.000 0.215 18 R C -0.191 176.109 176.300 0.001 0.000 1.369 18 R CA 1.186 57.287 56.100 0.002 0.000 1.306 18 R CB -0.754 29.547 30.300 0.001 0.000 0.823 18 R HN 0.246 nan 8.270 nan 0.000 0.491 19 V N -0.416 119.499 119.914 0.002 0.000 2.267 19 V HA 0.319 4.439 4.120 -0.000 0.000 0.254 19 V C 1.269 177.364 176.094 0.002 0.000 1.144 19 V CA -0.882 61.419 62.300 0.002 0.000 0.992 19 V CB 0.514 32.339 31.823 0.003 0.000 1.199 19 V HN 0.173 nan 8.190 nan 0.000 0.493 20 G N 4.062 112.862 108.800 0.000 0.000 2.732 20 G HA2 0.229 4.189 3.960 -0.000 0.000 0.244 20 G HA3 0.229 4.189 3.960 -0.000 0.000 0.244 20 G C 0.359 175.258 174.900 -0.001 0.000 1.226 20 G CA -0.693 44.407 45.100 -0.001 0.000 0.860 20 G HN 0.985 nan 8.290 nan 0.000 0.583 21 R N 0.655 121.152 120.500 -0.005 0.000 2.233 21 R HA 0.429 4.769 4.340 -0.000 0.000 0.334 21 R C 0.167 176.458 176.300 -0.014 0.000 1.037 21 R CA -0.407 55.688 56.100 -0.007 0.000 0.920 21 R CB 0.667 30.961 30.300 -0.010 0.000 1.137 21 R HN 0.467 nan 8.270 nan 0.000 0.492 22 G N 4.406 113.201 108.800 -0.008 0.000 2.360 22 G HA2 0.301 4.261 3.960 -0.000 0.000 0.279 22 G HA3 0.301 4.261 3.960 -0.000 0.000 0.279 22 G C -2.289 172.604 174.900 -0.013 0.000 1.189 22 G CA -1.171 43.922 45.100 -0.010 0.000 0.941 22 G HN 0.519 nan 8.290 nan 0.000 0.445 23 P HA 0.501 nan 4.420 nan 0.000 0.284 23 P C -0.035 177.253 177.300 -0.021 0.000 1.432 23 P CA -0.393 62.688 63.100 -0.032 0.000 0.929 23 P CB 1.371 33.034 31.700 -0.061 0.000 1.158 24 G N 0.827 109.621 108.800 -0.009 0.000 2.348 24 G HA2 0.381 4.340 3.960 -0.000 0.000 0.196 24 G HA3 0.381 4.340 3.960 -0.000 0.000 0.196 24 G C -0.575 174.327 174.900 0.005 0.000 2.862 24 G CA -0.218 44.880 45.100 -0.004 0.000 0.802 24 G HN 0.347 nan 8.290 nan 0.000 0.500 25 S N -0.606 115.100 115.700 0.010 0.000 4.063 25 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 25 S C 0.994 175.609 174.600 0.024 0.000 1.029 25 S CA 0.355 58.568 58.200 0.021 0.000 1.325 25 S CB 0.373 63.594 63.200 0.036 0.000 1.800 25 S HN 1.712 nan 8.310 nan 0.000 0.406 26 G N -0.243 108.584 108.800 0.044 0.000 2.818 26 G HA2 0.303 4.263 3.960 -0.000 0.000 0.170 26 G HA3 0.303 4.263 3.960 -0.000 0.000 0.170 26 G C -0.522 174.416 174.900 0.063 0.000 1.345 26 G CA 0.008 45.132 45.100 0.039 0.000 0.861 26 G HN 0.614 nan 8.290 nan 0.000 0.936 27 H N -0.354 118.715 119.070 -0.002 0.000 2.495 27 H HA 0.566 5.122 4.556 -0.000 0.000 0.348 27 H C 0.763 176.089 175.328 -0.002 0.000 1.113 27 H CA 0.752 56.800 56.048 -0.001 0.000 1.195 27 H CB 1.600 31.362 29.762 -0.001 0.000 1.521 27 H HN 0.678 nan 8.280 nan 0.000 0.509 28 G N 2.971 111.632 108.800 -0.233 0.000 2.488 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 28 G C -0.972 173.887 174.900 -0.069 0.000 1.209 28 G CA -0.314 44.748 45.100 -0.064 0.000 0.929 28 G HN 0.719 nan 8.290 nan 0.000 0.578 29 K N 1.068 121.452 120.400 -0.027 0.000 2.489 29 K HA 0.622 4.942 4.320 -0.000 0.000 0.278 29 K C 0.469 177.054 176.600 -0.025 0.000 1.000 29 K CA 1.108 57.376 56.287 -0.032 0.000 1.012 29 K CB 0.673 33.149 32.500 -0.040 0.000 0.903 29 K HN 0.872 nan 8.250 nan 0.000 0.485 30 T N -0.286 114.252 114.554 -0.026 0.000 2.652 30 T HA 0.470 4.820 4.350 -0.000 0.000 0.303 30 T C 0.208 174.900 174.700 -0.014 0.000 1.738 30 T CA -0.433 61.657 62.100 -0.017 0.000 0.969 30 T CB 0.723 69.579 68.868 -0.019 0.000 1.778 30 T HN 0.535 nan 8.240 nan 0.000 0.494 31 A N 0.919 123.734 122.820 -0.009 0.000 4.346 31 A HA -0.364 3.956 4.320 -0.000 0.000 0.347 31 A C 1.968 179.549 177.584 -0.005 0.000 1.963 31 A CA 4.268 56.301 52.037 -0.006 0.000 0.814 31 A CB -2.747 16.250 19.000 -0.004 0.000 1.285 31 A HN 1.909 nan 8.150 nan 0.000 0.412 32 T N -1.871 112.682 114.554 -0.002 0.000 3.093 32 T HA 0.210 4.560 4.350 -0.000 0.000 0.270 32 T C 0.842 175.540 174.700 -0.005 0.000 1.170 32 T CA 1.509 63.611 62.100 0.003 0.000 1.072 32 T CB -0.433 68.442 68.868 0.013 0.000 0.863 32 T HN 1.168 nan 8.240 nan 0.000 0.562 33 R N 0.154 120.643 120.500 -0.018 0.000 3.618 33 R HA -0.040 4.300 4.340 -0.000 0.000 0.580 33 R C 0.665 176.921 176.300 -0.073 0.000 0.243 33 R CA 0.828 56.904 56.100 -0.040 0.000 1.793 33 R CB -1.283 28.995 30.300 -0.037 0.000 0.969 33 R HN 0.601 nan 8.270 nan 0.000 0.583 34 G N 3.519 112.239 108.800 -0.134 0.000 2.279 34 G HA2 0.104 4.063 3.960 -0.000 0.000 0.285 34 G HA3 0.104 4.063 3.960 -0.000 0.000 0.285 34 G C 0.196 174.816 174.900 -0.467 0.000 0.910 34 G CA 1.259 46.210 45.100 -0.248 0.000 1.477 34 G HN 1.158 nan 8.290 nan 0.000 0.385 35 H N -0.674 118.392 119.070 -0.006 0.000 2.961 35 H HA -0.295 4.261 4.556 -0.000 0.000 0.293 35 H C 0.359 175.685 175.328 -0.004 0.000 0.886 35 H CA 0.902 56.947 56.048 -0.006 0.000 1.086 35 H CB -0.476 29.283 29.762 -0.004 0.000 1.037 35 H HN 0.590 nan 8.280 nan 0.000 0.726 36 K N -0.580 119.943 120.400 0.204 0.000 1.531 36 K HA 0.018 4.338 4.320 -0.000 0.000 0.116 36 K C 1.394 178.033 176.600 0.065 0.000 2.527 36 K CA 0.970 57.335 56.287 0.129 0.000 1.110 36 K CB -0.977 31.571 32.500 0.080 0.000 2.807 36 K HN 1.069 nan 8.250 nan 0.000 0.340 37 G N 1.851 110.678 108.800 0.046 0.000 2.249 37 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.269 37 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.269 37 G C 0.421 175.330 174.900 0.016 0.000 0.979 37 G CA 2.554 47.669 45.100 0.026 0.000 0.644 37 G HN 0.574 nan 8.290 nan 0.000 0.546 38 Q N -3.988 115.821 119.800 0.016 0.000 1.562 38 Q HA 0.680 5.020 4.340 -0.000 0.000 0.145 38 Q C 0.112 176.116 176.000 0.008 0.000 0.425 38 Q CA -0.228 55.581 55.803 0.010 0.000 0.737 38 Q CB 0.749 29.491 28.738 0.008 0.000 0.767 38 Q HN 0.186 nan 8.270 nan 0.000 0.174 39 K N -0.718 119.686 120.400 0.008 0.000 3.138 39 K HA 0.189 4.509 4.320 -0.000 0.000 0.309 39 K C -0.787 175.817 176.600 0.006 0.000 1.090 39 K CA 0.272 56.563 56.287 0.006 0.000 0.816 39 K CB 0.909 33.410 32.500 0.002 0.000 1.476 39 K HN 0.377 nan 8.250 nan 0.000 0.380 40 S N 0.604 116.306 115.700 0.004 0.000 3.155 40 S HA -0.243 4.227 4.470 -0.000 0.000 0.411 40 S C -0.401 174.206 174.600 0.012 0.000 0.995 40 S CA 1.437 59.639 58.200 0.005 0.000 1.136 40 S CB -0.644 62.555 63.200 -0.001 0.000 0.865 40 S HN 0.237 nan 8.310 nan 0.000 0.477 41 R N -0.152 120.359 120.500 0.018 0.000 2.539 41 R HA 0.444 4.784 4.340 -0.000 0.000 0.295 41 R C 0.405 176.721 176.300 0.026 0.000 1.138 41 R CA 0.348 56.466 56.100 0.030 0.000 0.936 41 R CB 0.952 31.276 30.300 0.040 0.000 1.182 41 R HN 0.349 nan 8.270 nan 0.000 0.459 42 S N -0.579 115.135 115.700 0.022 0.000 2.709 42 S HA 0.010 4.480 4.470 -0.000 0.000 0.121 42 S C 0.761 175.367 174.600 0.011 0.000 0.686 42 S CA 0.294 58.503 58.200 0.014 0.000 1.635 42 S CB -0.343 62.863 63.200 0.011 0.000 0.964 42 S HN 0.773 nan 8.310 nan 0.000 0.538 43 G N 0.108 108.915 108.800 0.012 0.000 4.470 43 G HA2 0.516 4.476 3.960 -0.000 0.000 0.220 43 G HA3 0.516 4.476 3.960 -0.000 0.000 0.220 43 G C 0.629 175.536 174.900 0.012 0.000 0.780 43 G CA 0.632 45.738 45.100 0.010 0.000 0.977 43 G HN 1.918 nan 8.290 nan 0.000 0.749 44 G N -0.363 108.446 108.800 0.015 0.000 2.350 44 G HA2 0.397 4.357 3.960 -0.000 0.000 0.274 44 G HA3 0.397 4.357 3.960 -0.000 0.000 0.274 44 G C -0.446 174.464 174.900 0.017 0.000 1.621 44 G CA -0.139 44.971 45.100 0.017 0.000 0.935 44 G HN 0.633 nan 8.290 nan 0.000 0.694 45 L N 1.054 122.290 121.223 0.022 0.000 2.657 45 L HA 0.742 5.082 4.340 -0.000 0.000 0.152 45 L C 1.913 178.795 176.870 0.021 0.000 1.773 45 L CA -0.101 54.751 54.840 0.020 0.000 3.024 45 L CB 0.819 42.893 42.059 0.025 0.000 3.023 45 L HN 0.688 nan 8.230 nan 0.000 0.780 46 K N -2.366 118.053 120.400 0.031 0.000 2.585 46 K HA 0.119 4.439 4.320 -0.000 0.000 0.210 46 K C 0.156 176.821 176.600 0.110 0.000 1.504 46 K CA 0.126 56.441 56.287 0.047 0.000 1.029 46 K CB 0.837 33.335 32.500 -0.003 0.000 1.332 46 K HN 0.532 nan 8.250 nan 0.000 0.569 47 D N -1.507 118.952 120.400 0.099 0.000 2.087 47 D HA 0.038 4.678 4.640 -0.000 0.000 0.064 47 D C -1.468 174.872 176.300 0.066 0.000 1.430 47 D CA 0.098 54.162 54.000 0.108 0.000 1.105 47 D CB -0.229 40.677 40.800 0.177 0.000 2.833 47 D HN -0.038 nan 8.370 nan 0.000 0.195 48 P HA 0.089 nan 4.420 nan 0.000 0.215 48 P C 1.015 178.358 177.300 0.072 0.000 1.160 48 P CA 0.683 63.832 63.100 0.081 0.000 0.869 48 P CB 0.751 32.482 31.700 0.051 0.000 0.782 49 R N 0.286 120.805 120.500 0.031 0.000 2.838 49 R HA -0.260 4.080 4.340 -0.000 0.000 0.404 49 R C 1.966 178.256 176.300 -0.016 0.000 0.829 49 R CA 2.882 58.981 56.100 -0.001 0.000 0.230 49 R CB -1.531 28.756 30.300 -0.021 0.000 0.588 49 R HN 0.405 nan 8.270 nan 0.000 0.229 50 R N 0.573 121.028 120.500 -0.075 0.000 2.480 50 R HA 0.264 4.604 4.340 -0.000 0.000 0.277 50 R C -0.766 175.446 176.300 -0.146 0.000 1.008 50 R CA 0.076 56.060 56.100 -0.193 0.000 1.090 50 R CB 0.518 30.574 30.300 -0.406 0.000 1.234 50 R HN 0.097 nan 8.270 nan 0.000 0.549 51 F N 0.591 120.541 119.950 -0.000 0.000 2.639 51 F HA 0.452 4.979 4.527 -0.000 0.000 0.326 51 F C -0.638 175.162 175.800 -0.001 0.000 1.150 51 F CA -0.896 57.104 58.000 -0.000 0.000 1.057 51 F CB 2.055 41.055 39.000 0.000 0.000 1.300 51 F HN 0.118 nan 8.300 nan 0.000 0.486 52 E N 0.405 120.732 120.200 0.211 0.000 5.901 52 E HA 0.436 4.786 4.350 -0.000 0.000 0.545 52 E C 0.258 176.875 176.600 0.028 0.000 1.300 52 E CA 0.733 57.166 56.400 0.055 0.000 2.982 52 E CB -0.333 29.387 29.700 0.032 0.000 0.819 52 E HN 1.033 nan 8.360 nan 0.000 0.267 53 G N -0.506 108.289 108.800 -0.008 0.000 2.399 53 G HA2 0.144 4.104 3.960 -0.000 0.000 0.216 53 G HA3 0.144 4.104 3.960 -0.000 0.000 0.216 53 G C 1.099 175.979 174.900 -0.033 0.000 1.096 53 G CA 0.957 46.050 45.100 -0.012 0.000 0.650 53 G HN 1.895 nan 8.290 nan 0.000 0.512 54 G N -0.126 108.645 108.800 -0.048 0.000 2.203 54 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.231 54 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.231 54 G C 0.499 175.385 174.900 -0.024 0.000 1.058 54 G CA 1.545 46.607 45.100 -0.064 0.000 0.781 54 G HN 1.220 nan 8.290 nan 0.000 0.496 55 R N -0.835 119.666 120.500 0.003 0.000 1.966 55 R HA 0.577 4.917 4.340 -0.000 0.000 0.191 55 R C 0.951 177.269 176.300 0.029 0.000 1.542 55 R CA 1.028 57.137 56.100 0.015 0.000 1.210 55 R CB 0.395 30.706 30.300 0.018 0.000 1.039 55 R HN 0.457 nan 8.270 nan 0.000 0.476 56 S N -0.307 115.422 115.700 0.049 0.000 3.595 56 S HA 0.091 4.561 4.470 -0.000 0.000 0.122 56 S C -0.385 174.253 174.600 0.063 0.000 0.849 56 S CA 0.178 58.411 58.200 0.055 0.000 0.827 56 S CB 0.350 63.571 63.200 0.034 0.000 1.236 56 S HN 0.665 nan 8.310 nan 0.000 0.681 57 T N 1.019 115.630 114.554 0.094 0.000 12.843 57 T HA -0.367 3.983 4.350 -0.000 0.000 0.419 57 T C 0.713 175.439 174.700 0.044 0.000 1.441 57 T CA 2.349 64.500 62.100 0.085 0.000 2.372 57 T CB -1.432 67.479 68.868 0.070 0.000 2.829 57 T HN 1.177 nan 8.240 nan 0.000 0.722 58 T N -0.055 114.517 114.554 0.030 0.000 4.884 58 T HA -0.044 4.306 4.350 -0.000 0.000 0.306 58 T C 0.030 174.734 174.700 0.006 0.000 1.234 58 T CA 0.603 62.712 62.100 0.014 0.000 2.491 58 T CB -1.556 67.318 68.868 0.010 0.000 1.762 58 T HN 0.684 nan 8.240 nan 0.000 1.059 59 L N -0.020 121.210 121.223 0.013 0.000 2.910 59 L HA 0.549 4.889 4.340 -0.000 0.000 0.252 59 L C 1.690 178.567 176.870 0.011 0.000 1.195 59 L CA -0.051 54.792 54.840 0.005 0.000 1.003 59 L CB 0.011 42.078 42.059 0.013 0.000 1.328 59 L HN 0.456 nan 8.230 nan 0.000 0.540 60 M N -0.154 119.453 119.600 0.013 0.000 2.334 60 M HA 0.073 4.553 4.480 -0.000 0.000 0.266 60 M C 0.383 176.687 176.300 0.007 0.000 1.082 60 M CA 0.307 55.614 55.300 0.012 0.000 1.141 60 M CB 0.269 32.877 32.600 0.014 0.000 1.380 60 M HN 0.232 nan 8.290 nan 0.000 0.440 61 R N 2.382 122.885 120.500 0.004 0.000 2.537 61 R HA 0.226 4.566 4.340 -0.000 0.000 0.280 61 R C -0.324 175.976 176.300 0.000 0.000 1.058 61 R CA -0.099 56.002 56.100 0.001 0.000 1.057 61 R CB -0.927 29.372 30.300 -0.001 0.000 0.973 61 R HN 0.182 nan 8.270 nan 0.000 0.438 62 L N 0.903 122.126 121.223 0.000 0.000 2.453 62 L HA 0.518 4.858 4.340 -0.000 0.000 0.261 62 L C -1.512 175.357 176.870 -0.002 0.000 1.179 62 L CA -1.730 53.110 54.840 0.000 0.000 0.813 62 L CB -0.339 41.721 42.059 0.001 0.000 1.110 62 L HN 0.642 nan 8.230 nan 0.000 0.466 63 P HA 0.249 nan 4.420 nan 0.000 0.207 63 P C 0.437 177.736 177.300 -0.002 0.000 1.873 63 P CA -0.533 62.566 63.100 -0.003 0.000 1.100 63 P CB 1.005 32.703 31.700 -0.003 0.000 1.831 64 K N 1.904 122.304 120.400 -0.001 0.000 2.160 64 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 64 K C 0.804 177.404 176.600 -0.001 0.000 1.047 64 K CA 0.528 56.815 56.287 -0.001 0.000 0.930 64 K CB -0.029 32.471 32.500 -0.001 0.000 0.720 64 K HN 0.205 nan 8.250 nan 0.000 0.450 65 R N 1.147 121.646 120.500 -0.002 0.000 2.633 65 R HA -0.039 4.301 4.340 -0.000 0.000 0.357 65 R C 0.180 176.480 176.300 -0.001 0.000 0.923 65 R CA 0.216 56.315 56.100 -0.001 0.000 1.046 65 R CB -0.221 30.078 30.300 -0.003 0.000 0.924 65 R HN 0.274 nan 8.270 nan 0.000 0.413 66 G N 2.992 111.792 108.800 0.000 0.000 2.583 66 G HA2 0.348 4.308 3.960 -0.000 0.000 0.280 66 G HA3 0.348 4.308 3.960 -0.000 0.000 0.280 66 G C -0.421 174.480 174.900 0.001 0.000 1.376 66 G CA -0.796 44.305 45.100 0.001 0.000 1.043 66 G HN 0.730 nan 8.290 nan 0.000 0.538 67 M N -0.125 119.476 119.600 0.002 0.000 3.923 67 M HA -0.180 4.300 4.480 -0.000 0.000 0.158 67 M C 0.527 176.829 176.300 0.002 0.000 1.513 67 M CA 1.060 56.362 55.300 0.003 0.000 1.059 67 M CB -0.806 31.796 32.600 0.004 0.000 1.337 67 M HN 0.788 nan 8.290 nan 0.000 0.314 68 Q N 2.808 122.609 119.800 0.001 0.000 2.038 68 Q HA 0.565 4.905 4.340 -0.000 0.000 0.240 68 Q C 0.326 176.326 176.000 -0.000 0.000 0.831 68 Q CA -0.197 55.606 55.803 0.000 0.000 1.068 68 Q CB 0.921 29.658 28.738 -0.001 0.000 1.241 68 Q HN 1.448 nan 8.270 nan 0.000 0.435 69 G N 1.161 109.962 108.800 0.001 0.000 3.400 69 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.679 69 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.679 69 G C -1.362 173.539 174.900 0.001 0.000 1.239 69 G CA -0.645 44.456 45.100 0.001 0.000 1.049 69 G HN 0.220 nan 8.290 nan 0.000 0.539 70 Q N 0.365 120.166 119.800 0.001 0.000 2.239 70 Q HA 0.744 5.084 4.340 -0.000 0.000 0.193 70 Q C 1.467 177.467 176.000 0.001 0.000 1.004 70 Q CA 0.134 55.938 55.803 0.001 0.000 1.040 70 Q CB 1.611 30.350 28.738 0.002 0.000 1.149 70 Q HN 1.008 nan 8.270 nan 0.000 0.535 71 V N 0.662 120.576 119.914 0.001 0.000 2.591 71 V HA 0.003 4.123 4.120 -0.000 0.000 0.249 71 V C -1.209 174.885 176.094 -0.001 0.000 1.053 71 V CA 1.108 63.408 62.300 -0.000 0.000 1.068 71 V CB -0.771 31.052 31.823 0.000 0.000 0.689 71 V HN 0.829 nan 8.190 nan 0.000 0.462 72 P HA 0.386 nan 4.420 nan 0.000 0.261 72 P C 0.672 177.971 177.300 -0.002 0.000 1.268 72 P CA 1.037 64.136 63.100 -0.002 0.000 0.833 72 P CB 0.129 31.829 31.700 -0.001 0.000 1.231 73 G N 0.733 109.533 108.800 -0.001 0.000 2.512 73 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.240 73 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.240 73 G C -0.337 174.563 174.900 -0.000 0.000 1.246 73 G CA -0.195 44.904 45.100 -0.001 0.000 0.919 73 G HN 0.462 nan 8.290 nan 0.000 0.577 74 E N 0.228 120.427 120.200 -0.001 0.000 3.014 74 E HA 0.084 4.434 4.350 -0.000 0.000 0.293 74 E C 0.614 177.215 176.600 0.001 0.000 0.949 74 E CA 1.418 57.818 56.400 -0.000 0.000 0.993 74 E CB 0.004 29.702 29.700 -0.004 0.000 1.019 74 E HN 0.829 nan 8.360 nan 0.000 0.480 75 I N 2.576 123.149 120.570 0.005 0.000 2.439 75 I HA 0.228 4.398 4.170 -0.000 0.000 0.283 75 I C -0.291 175.832 176.117 0.011 0.000 1.023 75 I CA -1.183 60.121 61.300 0.007 0.000 1.100 75 I CB 1.203 39.210 38.000 0.011 0.000 1.238 75 I HN 0.423 nan 8.210 nan 0.000 0.445 76 K N 7.570 127.974 120.400 0.007 0.000 2.319 76 K HA 0.027 4.347 4.320 -0.000 0.000 0.277 76 K C 0.072 176.688 176.600 0.027 0.000 1.111 76 K CA 0.363 56.656 56.287 0.009 0.000 1.093 76 K CB 0.115 32.613 32.500 -0.003 0.000 0.910 76 K HN 0.743 nan 8.250 nan 0.000 0.452 77 R N 3.658 124.182 120.500 0.040 0.000 2.873 77 R HA 0.617 4.957 4.340 -0.000 0.000 0.264 77 R C -2.409 173.937 176.300 0.076 0.000 1.026 77 R CA -2.100 54.031 56.100 0.051 0.000 1.002 77 R CB 0.447 30.775 30.300 0.046 0.000 1.174 77 R HN 0.274 nan 8.270 nan 0.000 0.488 78 P HA 0.175 nan 4.420 nan 0.000 0.276 78 P C -1.174 176.029 177.300 -0.162 0.000 1.230 78 P CA -0.418 62.649 63.100 -0.054 0.000 0.776 78 P CB 0.755 32.297 31.700 -0.265 0.000 0.888 79 R N 2.161 122.553 120.500 -0.179 0.000 2.514 79 R HA 0.609 4.949 4.340 -0.000 0.000 0.301 79 R C -0.705 175.365 176.300 -0.383 0.000 0.962 79 R CA -0.736 55.292 56.100 -0.121 0.000 0.882 79 R CB 1.023 31.354 30.300 0.051 0.000 1.143 79 R HN 0.376 nan 8.270 nan 0.000 0.452 80 Y N 0.749 120.988 120.300 -0.101 0.000 2.409 80 Y HA 0.255 4.805 4.550 -0.000 0.000 0.339 80 Y C 0.054 175.918 175.900 -0.061 0.000 1.033 80 Y CA -0.769 57.258 58.100 -0.122 0.000 1.094 80 Y CB 2.368 40.761 38.460 -0.112 0.000 1.210 80 Y HN 0.535 nan 8.280 nan 0.000 0.456 81 Q N 2.053 121.905 119.800 0.087 0.000 2.327 81 Q HA 0.579 4.919 4.340 -0.000 0.000 0.270 81 Q C -0.317 175.709 176.000 0.044 0.000 1.022 81 Q CA -0.813 55.024 55.803 0.056 0.000 0.773 81 Q CB 1.435 30.193 28.738 0.034 0.000 1.251 81 Q HN 0.918 nan 8.270 nan 0.000 0.457 82 G N 1.518 110.335 108.800 0.027 0.000 2.594 82 G HA2 0.370 4.330 3.960 -0.000 0.000 0.243 82 G HA3 0.370 4.330 3.960 -0.000 0.000 0.243 82 G C -0.994 173.902 174.900 -0.007 0.000 1.229 82 G CA -0.201 44.898 45.100 -0.001 0.000 0.843 82 G HN 0.676 nan 8.290 nan 0.000 0.578 83 V N 2.453 122.352 119.914 -0.025 0.000 2.612 83 V HA 0.351 4.471 4.120 -0.000 0.000 0.301 83 V C -0.049 176.024 176.094 -0.034 0.000 1.059 83 V CA -1.208 61.078 62.300 -0.023 0.000 0.886 83 V CB 1.152 32.964 31.823 -0.018 0.000 1.007 83 V HN 0.868 nan 8.190 nan 0.000 0.426 84 N N 4.280 122.964 118.700 -0.027 0.000 2.344 84 N HA 0.183 4.923 4.740 -0.000 0.000 0.236 84 N C 0.757 176.243 175.510 -0.040 0.000 1.279 84 N CA 0.452 53.485 53.050 -0.028 0.000 0.882 84 N CB 1.013 39.486 38.487 -0.023 0.000 1.110 84 N HN 0.854 nan 8.380 nan 0.000 0.436 85 L N 0.067 121.270 121.223 -0.034 0.000 2.741 85 L HA 0.237 4.577 4.340 -0.000 0.000 0.237 85 L C 1.516 178.351 176.870 -0.059 0.000 1.178 85 L CA -0.197 54.615 54.840 -0.047 0.000 0.973 85 L CB -0.087 41.965 42.059 -0.013 0.000 1.255 85 L HN 0.508 nan 8.230 nan 0.000 0.498 86 K N -1.234 119.134 120.400 -0.052 0.000 2.186 86 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 86 K C 0.737 177.287 176.600 -0.083 0.000 1.052 86 K CA 0.649 56.902 56.287 -0.057 0.000 0.965 86 K CB -0.080 32.398 32.500 -0.037 0.000 0.746 86 K HN 0.115 nan 8.250 nan 0.000 0.457 87 D N 0.874 121.225 120.400 -0.082 0.000 2.350 87 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 87 D C 1.540 177.722 176.300 -0.197 0.000 0.968 87 D CA 0.605 54.544 54.000 -0.100 0.000 0.894 87 D CB 0.223 40.985 40.800 -0.062 0.000 0.909 87 D HN 0.140 nan 8.370 nan 0.000 0.520 88 L N 0.568 121.657 121.223 -0.222 0.000 2.168 88 L HA 0.151 4.491 4.340 -0.000 0.000 0.203 88 L C 2.403 179.007 176.870 -0.444 0.000 1.078 88 L CA 0.654 55.260 54.840 -0.390 0.000 0.780 88 L CB -1.074 40.849 42.059 -0.227 0.000 0.939 88 L HN -0.104 nan 8.230 nan 0.000 0.451 89 A N -0.443 122.237 122.820 -0.232 0.000 2.023 89 A HA -0.337 3.983 4.320 -0.000 0.000 0.223 89 A C 2.346 179.814 177.584 -0.195 0.000 1.180 89 A CA 1.788 53.728 52.037 -0.161 0.000 0.659 89 A CB -0.601 18.345 19.000 -0.091 0.000 0.817 89 A HN 0.328 nan 8.150 nan 0.000 0.466 90 R N -0.386 119.955 120.500 -0.265 0.000 2.288 90 R HA -0.244 4.096 4.340 -0.000 0.000 0.239 90 R C 0.860 177.082 176.300 -0.130 0.000 1.109 90 R CA 2.499 58.453 56.100 -0.243 0.000 0.896 90 R CB -1.131 28.919 30.300 -0.416 0.000 0.967 90 R HN 0.709 nan 8.270 nan 0.000 0.420 91 F N -3.024 116.933 119.950 0.011 0.000 2.953 91 F HA 0.705 5.232 4.527 -0.000 0.000 0.360 91 F C -0.220 175.588 175.800 0.013 0.000 1.249 91 F CA -1.181 56.825 58.000 0.011 0.000 1.063 91 F CB 0.960 39.967 39.000 0.010 0.000 1.500 91 F HN -0.093 nan 8.300 nan 0.000 0.517 92 E N -1.224 119.241 120.200 0.443 0.000 2.429 92 E HA 0.567 4.917 4.350 -0.000 0.000 0.276 92 E C -0.271 176.456 176.600 0.212 0.000 0.953 92 E CA -0.329 56.229 56.400 0.264 0.000 0.787 92 E CB 2.477 32.255 29.700 0.131 0.000 1.307 92 E HN 1.102 nan 8.360 nan 0.000 0.458 93 G N 1.671 110.558 108.800 0.144 0.000 2.637 93 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.211 93 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.211 93 G C -0.909 174.049 174.900 0.097 0.000 1.213 93 G CA -0.045 45.108 45.100 0.087 0.000 1.207 93 G HN 0.509 nan 8.290 nan 0.000 0.559 94 E N 0.458 120.705 120.200 0.079 0.000 2.402 94 E HA 0.491 4.841 4.350 -0.000 0.000 0.244 94 E C 0.020 176.683 176.600 0.106 0.000 0.945 94 E CA -0.485 55.965 56.400 0.084 0.000 0.774 94 E CB 1.372 31.098 29.700 0.044 0.000 1.296 94 E HN 1.143 nan 8.360 nan 0.000 0.414 95 V N 2.443 122.478 119.914 0.201 0.000 2.732 95 V HA 0.738 4.858 4.120 -0.000 0.000 0.297 95 V C -0.194 175.985 176.094 0.142 0.000 1.060 95 V CA 0.561 63.015 62.300 0.256 0.000 1.038 95 V CB 1.326 33.391 31.823 0.404 0.000 1.003 95 V HN 0.693 nan 8.190 nan 0.000 0.481 96 T N 2.462 117.085 114.554 0.115 0.000 2.821 96 T HA 0.667 5.017 4.350 -0.000 0.000 0.306 96 T C -3.303 171.438 174.700 0.069 0.000 1.313 96 T CA -1.802 60.339 62.100 0.069 0.000 1.012 96 T CB 1.860 70.753 68.868 0.042 0.000 1.298 96 T HN 0.640 nan 8.240 nan 0.000 0.502 97 P HA 0.311 nan 4.420 nan 0.000 0.268 97 P C 0.460 177.806 177.300 0.077 0.000 1.205 97 P CA 0.833 63.988 63.100 0.092 0.000 0.771 97 P CB 0.658 32.448 31.700 0.150 0.000 0.858 98 E N 1.991 122.234 120.200 0.072 0.000 4.020 98 E HA -0.277 4.073 4.350 -0.000 0.000 0.153 98 E C 0.805 177.425 176.600 0.034 0.000 0.972 98 E CA 1.402 57.833 56.400 0.050 0.000 2.735 98 E CB -2.326 27.401 29.700 0.046 0.000 1.530 98 E HN 0.195 nan 8.360 nan 0.000 0.620 99 L N 0.577 121.817 121.223 0.028 0.000 2.042 99 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 99 L C 2.187 179.076 176.870 0.031 0.000 1.076 99 L CA 2.404 57.243 54.840 -0.002 0.000 0.749 99 L CB -0.721 41.326 42.059 -0.020 0.000 0.893 99 L HN 0.490 nan 8.230 nan 0.000 0.432 100 L N -0.645 120.630 121.223 0.086 0.000 1.976 100 L HA -0.149 4.191 4.340 -0.000 0.000 0.209 100 L C 2.838 179.757 176.870 0.082 0.000 1.071 100 L CA 2.131 57.044 54.840 0.121 0.000 0.746 100 L CB -1.584 40.542 42.059 0.112 0.000 0.890 100 L HN 0.406 nan 8.230 nan 0.000 0.432 101 V N -1.053 118.897 119.914 0.060 0.000 2.453 101 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 101 V C 1.995 178.110 176.094 0.034 0.000 1.068 101 V CA 1.209 63.536 62.300 0.044 0.000 1.070 101 V CB -0.744 31.102 31.823 0.039 0.000 0.664 101 V HN 0.376 nan 8.190 nan 0.000 0.461 102 R N 1.490 122.006 120.500 0.027 0.000 4.980 102 R HA 0.514 4.854 4.340 -0.000 0.000 0.190 102 R C 0.169 176.481 176.300 0.021 0.000 2.095 102 R CA 0.813 56.920 56.100 0.013 0.000 1.717 102 R CB -0.840 29.457 30.300 -0.005 0.000 1.337 102 R HN 0.880 nan 8.270 nan 0.000 0.820 103 A N -1.763 121.079 122.820 0.037 0.000 2.811 103 A HA 0.208 4.528 4.320 -0.000 0.000 0.269 103 A C 0.773 178.392 177.584 0.059 0.000 1.011 103 A CA -0.373 51.697 52.037 0.055 0.000 0.540 103 A CB -0.994 18.058 19.000 0.088 0.000 1.626 103 A HN 0.344 nan 8.150 nan 0.000 0.777 104 G N -0.298 108.546 108.800 0.072 0.000 3.569 104 G HA2 0.067 4.027 3.960 -0.000 0.000 0.224 104 G HA3 0.067 4.027 3.960 -0.000 0.000 0.224 104 G C 0.521 175.448 174.900 0.045 0.000 1.013 104 G CA 1.922 47.055 45.100 0.056 0.000 0.737 104 G HN 1.232 nan 8.290 nan 0.000 1.230 105 L N -0.441 120.810 121.223 0.047 0.000 2.379 105 L HA 0.703 5.043 4.340 -0.000 0.000 0.269 105 L C 0.809 177.704 176.870 0.041 0.000 1.084 105 L CA 0.070 54.931 54.840 0.035 0.000 0.802 105 L CB 1.559 43.632 42.059 0.023 0.000 1.175 105 L HN 0.519 nan 8.230 nan 0.000 0.448 106 L N 0.430 121.673 121.223 0.033 0.000 4.043 106 L HA -0.156 4.184 4.340 -0.000 0.000 0.275 106 L C -0.576 176.313 176.870 0.032 0.000 3.470 106 L CA 1.389 56.251 54.840 0.036 0.000 1.882 106 L CB -0.854 41.234 42.059 0.048 0.000 2.948 106 L HN 0.873 nan 8.230 nan 0.000 0.949 107 K N 1.266 121.684 120.400 0.032 0.000 5.423 107 K HA -0.299 4.021 4.320 -0.000 0.000 0.410 107 K C 0.427 177.037 176.600 0.017 0.000 0.929 107 K CA 1.161 57.461 56.287 0.022 0.000 1.129 107 K CB -1.100 31.409 32.500 0.015 0.000 1.934 107 K HN 0.559 nan 8.250 nan 0.000 0.348 108 K N 0.247 120.657 120.400 0.018 0.000 3.507 108 K HA -0.259 4.061 4.320 -0.000 0.000 0.306 108 K C 1.481 178.087 176.600 0.010 0.000 1.228 108 K CA 1.967 58.254 56.287 -0.001 0.000 1.016 108 K CB -1.813 30.670 32.500 -0.029 0.000 1.305 108 K HN 0.904 nan 8.250 nan 0.000 0.417 109 G N -0.330 108.487 108.800 0.029 0.000 2.601 109 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 109 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 109 G C 0.342 175.303 174.900 0.101 0.000 1.132 109 G CA 0.926 46.052 45.100 0.043 0.000 0.761 109 G HN 0.348 nan 8.290 nan 0.000 0.550 110 Y N -1.068 119.170 120.300 -0.104 0.000 2.925 110 Y HA -0.249 4.301 4.550 -0.000 0.000 0.464 110 Y C 0.726 176.476 175.900 -0.251 0.000 1.216 110 Y CA 0.002 57.990 58.100 -0.187 0.000 2.433 110 Y CB -0.969 37.356 38.460 -0.224 0.000 1.252 110 Y HN 0.338 nan 8.280 nan 0.000 0.636 111 R N 1.440 121.529 120.500 -0.685 0.000 2.583 111 R HA 0.235 4.575 4.340 -0.000 0.000 0.274 111 R C 0.149 176.304 176.300 -0.241 0.000 0.998 111 R CA 0.456 56.000 56.100 -0.926 0.000 1.081 111 R CB -0.202 29.127 30.300 -1.618 0.000 0.940 111 R HN 0.447 nan 8.270 nan 0.000 0.413 112 L N 3.200 124.460 121.223 0.061 0.000 2.326 112 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 112 L C -0.344 176.594 176.870 0.113 0.000 1.092 112 L CA -0.190 54.719 54.840 0.115 0.000 0.810 112 L CB 0.794 42.931 42.059 0.129 0.000 1.153 112 L HN 0.631 nan 8.230 nan 0.000 0.439 113 K N 6.527 126.940 120.400 0.021 0.000 2.613 113 K HA 0.384 4.704 4.320 -0.000 0.000 0.248 113 K C -0.935 175.566 176.600 -0.164 0.000 0.959 113 K CA -0.634 55.601 56.287 -0.087 0.000 0.855 113 K CB 1.672 34.152 32.500 -0.034 0.000 1.143 113 K HN 0.680 nan 8.250 nan 0.000 0.437 114 I N 4.254 124.618 120.570 -0.342 0.000 2.713 114 I HA 0.574 4.744 4.170 -0.000 0.000 0.300 114 I C -1.536 174.517 176.117 -0.108 0.000 1.009 114 I CA -0.712 60.452 61.300 -0.227 0.000 1.305 114 I CB 0.717 38.560 38.000 -0.260 0.000 1.430 114 I HN 0.653 nan 8.210 nan 0.000 0.546 115 L N 4.191 125.393 121.223 -0.035 0.000 2.775 115 L HA 0.901 5.241 4.340 -0.000 0.000 0.263 115 L C 0.270 177.145 176.870 0.008 0.000 1.017 115 L CA -0.020 54.822 54.840 0.003 0.000 0.891 115 L CB 0.231 42.283 42.059 -0.013 0.000 1.482 115 L HN 1.039 nan 8.230 nan 0.000 0.410 116 G N -0.167 108.642 108.800 0.015 0.000 2.665 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.326 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.326 116 G C 0.072 174.973 174.900 0.002 0.000 1.231 116 G CA 0.677 45.781 45.100 0.006 0.000 0.992 116 G HN 1.007 nan 8.290 nan 0.000 0.549 117 E N 2.411 122.609 120.200 -0.005 0.000 2.392 117 E HA 0.456 4.806 4.350 -0.000 0.000 0.264 117 E C 0.712 177.305 176.600 -0.011 0.000 1.024 117 E CA 0.980 57.376 56.400 -0.007 0.000 0.903 117 E CB 0.676 30.370 29.700 -0.009 0.000 0.963 117 E HN 1.944 nan 8.360 nan 0.000 0.432 118 G N 2.360 111.154 108.800 -0.011 0.000 2.612 118 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 118 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 118 G C -0.887 174.006 174.900 -0.012 0.000 1.274 118 G CA -0.895 44.196 45.100 -0.015 0.000 0.849 118 G HN 0.396 nan 8.290 nan 0.000 0.595 119 E N 0.075 120.267 120.200 -0.014 0.000 2.227 119 E HA 0.593 4.943 4.350 -0.000 0.000 0.282 119 E C 0.909 177.502 176.600 -0.012 0.000 1.015 119 E CA 0.262 56.656 56.400 -0.010 0.000 0.823 119 E CB 1.562 31.256 29.700 -0.009 0.000 1.081 119 E HN 1.172 nan 8.360 nan 0.000 0.396 120 A N 3.360 126.178 122.820 -0.003 0.000 2.462 120 A HA 0.178 4.497 4.320 -0.000 0.000 0.243 120 A C 0.313 177.895 177.584 -0.003 0.000 1.076 120 A CA 0.004 52.041 52.037 0.001 0.000 0.773 120 A CB 0.243 19.251 19.000 0.014 0.000 1.010 120 A HN 0.323 nan 8.150 nan 0.000 0.493 121 K N 1.665 122.061 120.400 -0.006 0.000 2.118 121 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 121 K C -2.626 173.982 176.600 0.013 0.000 0.961 121 K CA -2.128 54.159 56.287 -0.001 0.000 0.876 121 K CB 1.119 33.614 32.500 -0.008 0.000 1.077 121 K HN 0.428 nan 8.250 nan 0.000 0.440 122 P HA 0.189 nan 4.420 nan 0.000 0.277 122 P C -1.431 175.889 177.300 0.032 0.000 1.354 122 P CA -0.386 62.726 63.100 0.019 0.000 0.891 122 P CB -0.246 31.463 31.700 0.014 0.000 1.058 123 L N -0.074 121.175 121.223 0.042 0.000 2.751 123 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 123 L C -0.581 176.333 176.870 0.072 0.000 0.927 123 L CA -0.936 53.941 54.840 0.061 0.000 0.968 123 L CB 1.229 43.339 42.059 0.085 0.000 1.432 123 L HN -0.087 nan 8.230 nan 0.000 0.439 124 K N 1.887 122.326 120.400 0.065 0.000 2.451 124 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 124 K C -0.412 176.251 176.600 0.104 0.000 1.020 124 K CA -0.089 56.239 56.287 0.069 0.000 1.008 124 K CB 1.663 34.191 32.500 0.048 0.000 0.917 124 K HN 0.633 nan 8.250 nan 0.000 0.478 125 V N 4.052 124.053 119.914 0.145 0.000 2.443 125 V HA 0.310 4.430 4.120 -0.000 0.000 0.293 125 V C -0.369 175.863 176.094 0.230 0.000 1.021 125 V CA -0.775 61.632 62.300 0.179 0.000 0.848 125 V CB 1.555 33.493 31.823 0.192 0.000 0.998 125 V HN 0.437 nan 8.190 nan 0.000 0.424 126 V N 5.024 125.020 119.914 0.136 0.000 3.083 126 V HA 0.979 5.099 4.120 -0.000 0.000 0.306 126 V C 0.676 176.791 176.094 0.034 0.000 1.077 126 V CA 0.319 62.681 62.300 0.103 0.000 1.073 126 V CB 0.953 32.793 31.823 0.029 0.000 1.081 126 V HN 1.783 nan 8.190 nan 0.000 0.474 127 A N 0.196 123.000 122.820 -0.027 0.000 2.574 127 A HA 0.422 4.742 4.320 -0.000 0.000 0.298 127 A C 0.011 177.532 177.584 -0.105 0.000 0.987 127 A CA -0.560 51.395 52.037 -0.137 0.000 0.678 127 A CB 0.299 19.037 19.000 -0.437 0.000 1.296 127 A HN 0.872 nan 8.150 nan 0.000 0.420 128 H N 0.260 119.335 119.070 0.007 0.000 2.529 128 H HA 0.370 4.926 4.556 -0.000 0.000 0.277 128 H C 0.910 176.318 175.328 0.133 0.000 0.999 128 H CA 1.542 57.647 56.048 0.094 0.000 1.256 128 H CB 0.419 30.240 29.762 0.098 0.000 1.402 128 H HN 1.208 nan 8.280 nan 0.000 0.566 129 A N -0.156 122.740 122.820 0.126 0.000 2.599 129 A HA 0.475 4.795 4.320 -0.000 0.000 0.294 129 A C -1.440 176.097 177.584 -0.079 0.000 1.055 129 A CA -0.704 51.375 52.037 0.070 0.000 0.683 129 A CB 0.575 19.512 19.000 -0.106 0.000 1.278 129 A HN 0.032 nan 8.150 nan 0.000 0.412 130 F N 0.728 120.662 119.950 -0.027 0.000 3.036 130 F HA 0.808 5.335 4.527 -0.000 0.000 0.274 130 F C 1.190 176.963 175.800 -0.044 0.000 1.474 130 F CA 0.419 58.404 58.000 -0.024 0.000 0.987 130 F CB 0.965 39.956 39.000 -0.015 0.000 1.877 130 F HN 0.872 nan 8.300 nan 0.000 0.421 131 S N -0.916 114.908 115.700 0.208 0.000 2.537 131 S HA 0.247 4.717 4.470 -0.000 0.000 0.271 131 S C -0.204 174.431 174.600 0.059 0.000 1.148 131 S CA -0.966 57.282 58.200 0.079 0.000 0.868 131 S CB 1.806 65.029 63.200 0.037 0.000 1.115 131 S HN 0.551 nan 8.310 nan 0.000 0.461 132 K N 0.535 120.949 120.400 0.025 0.000 2.520 132 K HA -0.131 4.189 4.320 -0.000 0.000 0.198 132 K C 1.313 177.920 176.600 0.011 0.000 1.045 132 K CA 1.560 57.853 56.287 0.010 0.000 0.934 132 K CB -0.234 32.266 32.500 0.000 0.000 0.766 132 K HN 0.606 nan 8.250 nan 0.000 0.483 133 S N -2.075 113.639 115.700 0.023 0.000 2.619 133 S HA 0.216 4.686 4.470 -0.000 0.000 0.238 133 S C 1.399 176.018 174.600 0.033 0.000 1.068 133 S CA 0.227 58.438 58.200 0.019 0.000 0.926 133 S CB 0.415 63.623 63.200 0.013 0.000 0.864 133 S HN 0.331 nan 8.310 nan 0.000 0.493 134 A N 1.919 124.778 122.820 0.065 0.000 1.997 134 A HA 0.381 4.701 4.320 -0.000 0.000 0.212 134 A C 1.959 179.607 177.584 0.108 0.000 1.178 134 A CA 0.266 52.362 52.037 0.099 0.000 0.698 134 A CB -0.654 18.433 19.000 0.144 0.000 0.842 134 A HN 0.471 nan 8.150 nan 0.000 0.458 135 L N 0.435 121.709 121.223 0.085 0.000 1.963 135 L HA -0.227 4.113 4.340 -0.000 0.000 0.220 135 L C 2.469 179.310 176.870 -0.049 0.000 1.076 135 L CA 2.478 57.288 54.840 -0.051 0.000 0.772 135 L CB -0.931 41.087 42.059 -0.067 0.000 0.892 135 L HN 0.440 nan 8.230 nan 0.000 0.435 136 E N -0.018 120.168 120.200 -0.023 0.000 2.086 136 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 136 E C 2.044 178.637 176.600 -0.012 0.000 1.012 136 E CA 1.122 57.510 56.400 -0.020 0.000 0.812 136 E CB -0.314 29.379 29.700 -0.011 0.000 0.743 136 E HN 0.476 nan 8.360 nan 0.000 0.453 137 K N 0.494 120.896 120.400 0.004 0.000 2.020 137 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 137 K C 2.122 178.724 176.600 0.004 0.000 1.050 137 K CA 1.295 57.587 56.287 0.008 0.000 0.929 137 K CB -0.386 32.126 32.500 0.020 0.000 0.714 137 K HN 0.206 nan 8.250 nan 0.000 0.443 138 L N -0.804 120.424 121.223 0.007 0.000 2.628 138 L HA 0.261 4.601 4.340 -0.000 0.000 0.229 138 L C 1.638 178.493 176.870 -0.024 0.000 1.137 138 L CA 0.722 55.563 54.840 0.002 0.000 0.909 138 L CB -0.216 41.859 42.059 0.027 0.000 1.137 138 L HN -0.080 nan 8.230 nan 0.000 0.470 139 K N 1.388 121.765 120.400 -0.038 0.000 2.280 139 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 139 K C 1.821 178.404 176.600 -0.029 0.000 1.047 139 K CA 1.094 57.353 56.287 -0.046 0.000 0.942 139 K CB -0.020 32.450 32.500 -0.050 0.000 0.739 139 K HN 0.480 nan 8.250 nan 0.000 0.457 140 A N 0.699 123.507 122.820 -0.019 0.000 2.178 140 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 140 A C 0.669 178.247 177.584 -0.011 0.000 1.157 140 A CA 1.107 53.137 52.037 -0.013 0.000 0.689 140 A CB -0.348 18.647 19.000 -0.008 0.000 0.787 140 A HN 0.499 nan 8.150 nan 0.000 0.465 141 A N -2.936 119.877 122.820 -0.012 0.000 1.453 141 A HA 0.493 4.813 4.320 -0.000 0.000 0.223 141 A C 0.230 177.812 177.584 -0.004 0.000 1.835 141 A CA 0.201 52.232 52.037 -0.009 0.000 1.751 141 A CB -0.617 18.381 19.000 -0.004 0.000 0.437 141 A HN 1.680 nan 8.150 nan 0.000 0.808 142 G N 0.049 108.843 108.800 -0.010 0.000 3.319 142 G HA2 0.905 4.865 3.960 -0.000 0.000 0.158 142 G HA3 0.905 4.865 3.960 -0.000 0.000 0.158 142 G C 0.244 175.139 174.900 -0.007 0.000 1.205 142 G CA 0.295 45.396 45.100 0.001 0.000 1.252 142 G HN 1.916 nan 8.290 nan 0.000 0.668 143 G N -0.671 108.122 108.800 -0.012 0.000 2.682 143 G HA2 0.512 4.472 3.960 -0.000 0.000 0.300 143 G HA3 0.512 4.472 3.960 -0.000 0.000 0.300 143 G C -1.281 173.554 174.900 -0.108 0.000 1.391 143 G CA -0.262 44.822 45.100 -0.027 0.000 0.990 143 G HN 0.259 nan 8.290 nan 0.000 0.501 144 E N 0.813 120.926 120.200 -0.145 0.000 2.499 144 E HA 0.266 4.616 4.350 -0.000 0.000 0.207 144 E C -2.151 174.367 176.600 -0.137 0.000 1.034 144 E CA -1.301 54.930 56.400 -0.282 0.000 1.098 144 E CB 0.588 30.140 29.700 -0.247 0.000 1.148 144 E HN 0.309 nan 8.360 nan 0.000 0.447 145 P HA 0.044 nan 4.420 nan 0.000 0.276 145 P C -0.306 177.079 177.300 0.142 0.000 1.235 145 P CA -0.061 63.071 63.100 0.053 0.000 0.772 145 P CB 1.564 33.303 31.700 0.065 0.000 0.871 146 V N 3.885 123.854 119.914 0.093 0.000 6.890 146 V HA 0.231 4.351 4.120 -0.000 0.000 0.285 146 V C 0.733 176.846 176.094 0.032 0.000 1.685 146 V CA -0.392 61.988 62.300 0.133 0.000 0.613 146 V CB -0.040 31.873 31.823 0.150 0.000 1.612 146 V HN 0.374 nan 8.190 nan 0.000 0.363 147 L N 2.367 123.619 121.223 0.049 0.000 1.995 147 L HA 0.144 4.484 4.340 -0.000 0.000 0.241 147 L C 0.064 176.936 176.870 0.003 0.000 1.004 147 L CA 1.440 56.306 54.840 0.044 0.000 1.347 147 L CB -1.298 40.804 42.059 0.072 0.000 1.174 147 L HN 0.610 nan 8.230 nan 0.000 0.570 148 L N -2.325 118.922 121.223 0.039 0.000 2.591 148 L HA 0.624 4.964 4.340 -0.000 0.000 0.257 148 L C -0.839 176.056 176.870 0.041 0.000 0.935 148 L CA -0.388 54.476 54.840 0.040 0.000 0.873 148 L CB 1.314 43.420 42.059 0.078 0.000 1.397 148 L HN 0.699 nan 8.230 nan 0.000 0.414 149 E N 1.489 121.709 120.200 0.033 0.000 4.129 149 E HA 0.796 5.146 4.350 -0.000 0.000 0.222 149 E C -0.811 175.806 176.600 0.028 0.000 1.179 149 E CA 0.332 56.750 56.400 0.029 0.000 1.334 149 E CB 0.675 30.388 29.700 0.022 0.000 1.202 149 E HN 1.143 nan 8.360 nan 0.000 0.428 150 A N 0.000 122.840 122.820 0.034 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.056 52.037 0.031 0.000 0.836 150 A CB 0.000 19.016 19.000 0.027 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486