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 3kni_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 0.001 0.000 2.045 5 D CA 0.000 54.000 54.000 0.001 0.000 0.868 5 D CB 0.000 40.800 40.800 0.001 0.000 0.688 6 L N -0.526 120.698 121.223 0.001 0.000 2.585 6 L HA 0.746 5.086 4.340 -0.000 0.000 0.260 6 L C 1.365 178.235 176.870 0.001 0.000 1.085 6 L CA -0.835 54.005 54.840 0.000 0.000 0.913 6 L CB 0.711 42.770 42.059 0.000 0.000 1.638 6 L HN 0.242 nan 8.230 nan 0.000 0.531 7 R N 0.721 121.222 120.500 0.000 0.000 2.062 7 R HA 0.245 4.585 4.340 -0.000 0.000 0.218 7 R C -1.877 174.423 176.300 0.001 0.000 1.161 7 R CA 0.147 56.247 56.100 0.001 0.000 0.994 7 R CB -1.528 28.773 30.300 0.000 0.000 0.888 7 R HN 0.595 nan 8.270 nan 0.000 0.442 8 P HA 0.153 nan 4.420 nan 0.000 0.271 8 P C -1.332 175.968 177.300 0.001 0.000 1.380 8 P CA 0.502 63.602 63.100 0.001 0.000 0.992 8 P CB 0.230 31.930 31.700 0.001 0.000 1.230 9 N N 2.993 121.693 118.700 0.001 0.000 2.408 9 N HA -0.015 4.725 4.740 -0.000 0.000 0.332 9 N C -1.596 173.915 175.510 0.001 0.000 0.852 9 N CA -0.049 53.001 53.050 0.001 0.000 0.870 9 N CB -1.595 36.893 38.487 0.001 0.000 2.360 9 N HN -0.011 nan 8.380 nan 0.000 1.062 10 P HA 0.045 nan 4.420 nan 0.000 0.214 10 P C 0.609 177.909 177.300 0.001 0.000 1.172 10 P CA 2.323 65.423 63.100 0.001 0.000 0.925 10 P CB -0.752 30.948 31.700 0.001 0.000 0.793 11 G N 0.297 109.098 108.800 0.001 0.000 2.644 11 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.326 11 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.326 11 G C 0.337 175.238 174.900 0.002 0.000 0.090 11 G CA -0.070 45.031 45.100 0.001 0.000 1.192 11 G HN 0.547 nan 8.290 nan 0.000 0.561 12 A N 3.200 126.021 122.820 0.002 0.000 2.609 12 A HA 0.279 4.599 4.320 -0.000 0.000 0.232 12 A C 1.124 178.709 177.584 0.002 0.000 1.041 12 A CA 0.661 52.699 52.037 0.002 0.000 0.753 12 A CB 0.140 19.141 19.000 0.002 0.000 0.966 12 A HN 1.470 nan 8.150 nan 0.000 0.510 13 N N 1.918 120.619 118.700 0.002 0.000 2.514 13 N HA 0.196 4.936 4.740 -0.000 0.000 0.277 13 N C 0.454 175.965 175.510 0.002 0.000 1.126 13 N CA -0.001 53.051 53.050 0.002 0.000 0.978 13 N CB 1.070 39.558 38.487 0.002 0.000 1.106 13 N HN 0.762 nan 8.380 nan 0.000 0.461 14 K N 0.704 121.105 120.400 0.002 0.000 10.016 14 K HA -0.304 4.016 4.320 -0.000 0.000 0.490 14 K C -0.321 176.281 176.600 0.003 0.000 0.480 14 K CA 2.057 58.346 56.287 0.003 0.000 1.713 14 K CB -0.630 31.872 32.500 0.003 0.000 0.812 14 K HN 0.755 nan 8.250 nan 0.000 1.161 15 R N 1.710 122.212 120.500 0.003 0.000 2.346 15 R HA 0.171 4.511 4.340 -0.000 0.000 0.309 15 R C 0.765 177.067 176.300 0.003 0.000 1.119 15 R CA -0.160 55.942 56.100 0.003 0.000 1.112 15 R CB 1.091 31.394 30.300 0.004 0.000 1.132 15 R HN 0.416 nan 8.270 nan 0.000 0.538 16 R N 0.917 121.419 120.500 0.003 0.000 2.225 16 R HA 0.100 4.440 4.340 -0.000 0.000 0.194 16 R C 0.655 176.957 176.300 0.003 0.000 0.949 16 R CA -0.070 56.032 56.100 0.003 0.000 1.088 16 R CB -0.067 30.235 30.300 0.003 0.000 1.106 16 R HN 0.335 nan 8.270 nan 0.000 0.566 17 K N 1.440 121.842 120.400 0.003 0.000 3.415 17 K HA -0.228 4.092 4.320 -0.000 0.000 0.271 17 K C -0.114 176.487 176.600 0.003 0.000 0.876 17 K CA 0.257 56.546 56.287 0.003 0.000 0.670 17 K CB -0.309 32.194 32.500 0.004 0.000 1.510 17 K HN 0.238 nan 8.250 nan 0.000 0.455 18 R N 0.036 120.538 120.500 0.003 0.000 2.397 18 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 18 R C 0.494 176.796 176.300 0.002 0.000 1.102 18 R CA 1.095 57.196 56.100 0.003 0.000 1.040 18 R CB -0.396 29.905 30.300 0.002 0.000 0.844 18 R HN 0.332 nan 8.270 nan 0.000 0.478 19 V N -0.306 119.610 119.914 0.002 0.000 2.341 19 V HA 0.317 4.437 4.120 -0.000 0.000 0.248 19 V C 1.159 177.254 176.094 0.001 0.000 1.107 19 V CA -0.564 61.737 62.300 0.002 0.000 1.069 19 V CB 0.165 31.990 31.823 0.003 0.000 1.177 19 V HN 0.079 nan 8.190 nan 0.000 0.492 20 G N 3.996 112.796 108.800 0.000 0.000 2.494 20 G HA2 0.362 4.322 3.960 -0.000 0.000 0.270 20 G HA3 0.362 4.322 3.960 -0.000 0.000 0.270 20 G C -0.168 174.730 174.900 -0.004 0.000 1.423 20 G CA -0.947 44.153 45.100 -0.000 0.000 1.055 20 G HN 0.676 nan 8.290 nan 0.000 0.536 21 R N -0.085 120.410 120.500 -0.008 0.000 2.275 21 R HA 0.426 4.766 4.340 -0.000 0.000 0.326 21 R C -0.364 175.924 176.300 -0.020 0.000 0.973 21 R CA -0.290 55.800 56.100 -0.017 0.000 0.854 21 R CB 0.792 31.076 30.300 -0.027 0.000 1.156 21 R HN 0.534 nan 8.270 nan 0.000 0.487 22 G N 4.460 113.249 108.800 -0.019 0.000 2.384 22 G HA2 0.446 4.406 3.960 -0.000 0.000 0.316 22 G HA3 0.446 4.406 3.960 -0.000 0.000 0.316 22 G C -2.531 172.353 174.900 -0.027 0.000 1.160 22 G CA -1.146 43.944 45.100 -0.018 0.000 0.936 22 G HN 0.393 nan 8.290 nan 0.000 0.455 23 P HA 0.368 nan 4.420 nan 0.000 0.199 23 P C -0.137 177.144 177.300 -0.032 0.000 1.878 23 P CA -0.342 62.732 63.100 -0.042 0.000 1.202 23 P CB 1.452 33.115 31.700 -0.062 0.000 1.719 24 G N 0.834 109.621 108.800 -0.023 0.000 2.760 24 G HA2 0.601 4.561 3.960 -0.000 0.000 0.285 24 G HA3 0.601 4.561 3.960 -0.000 0.000 0.285 24 G C -0.869 174.025 174.900 -0.010 0.000 1.496 24 G CA -0.546 44.544 45.100 -0.015 0.000 1.026 24 G HN 0.446 nan 8.290 nan 0.000 0.536 25 S N -0.095 115.599 115.700 -0.010 0.000 2.608 25 S HA 0.279 4.749 4.470 -0.000 0.000 0.278 25 S C 0.944 175.546 174.600 0.004 0.000 0.858 25 S CA 0.260 58.462 58.200 0.003 0.000 1.162 25 S CB 0.023 63.233 63.200 0.015 0.000 1.452 25 S HN 1.737 nan 8.310 nan 0.000 0.446 26 G N -0.216 108.602 108.800 0.029 0.000 2.679 26 G HA2 0.279 4.239 3.960 -0.000 0.000 0.212 26 G HA3 0.279 4.239 3.960 -0.000 0.000 0.212 26 G C 0.313 175.266 174.900 0.089 0.000 1.137 26 G CA 1.110 46.239 45.100 0.047 0.000 0.787 26 G HN 1.095 nan 8.290 nan 0.000 0.534 27 H N -2.447 116.617 119.070 -0.010 0.000 2.947 27 H HA 0.521 5.077 4.556 -0.000 0.000 0.354 27 H C 0.537 175.856 175.328 -0.015 0.000 1.085 27 H CA 0.547 56.589 56.048 -0.011 0.000 1.253 27 H CB 1.605 31.362 29.762 -0.009 0.000 1.757 27 H HN 0.287 nan 8.280 nan 0.000 0.523 28 G N 3.482 111.909 108.800 -0.622 0.000 2.539 28 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.230 28 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.230 28 G C -1.151 173.584 174.900 -0.274 0.000 1.758 28 G CA -0.261 44.665 45.100 -0.290 0.000 1.433 28 G HN 0.514 nan 8.290 nan 0.000 0.494 29 K N 2.498 122.795 120.400 -0.172 0.000 2.624 29 K HA 0.637 4.957 4.320 -0.000 0.000 0.200 29 K C 0.344 176.880 176.600 -0.107 0.000 1.036 29 K CA 0.070 56.270 56.287 -0.145 0.000 1.029 29 K CB 1.165 33.584 32.500 -0.135 0.000 1.317 29 K HN 0.560 nan 8.250 nan 0.000 0.555 30 T N 0.134 114.623 114.554 -0.109 0.000 2.895 30 T HA 0.073 4.423 4.350 -0.000 0.000 0.386 30 T C 1.822 176.495 174.700 -0.045 0.000 1.112 30 T CA 0.082 62.142 62.100 -0.067 0.000 1.070 30 T CB 0.106 68.937 68.868 -0.061 0.000 1.319 30 T HN 0.500 nan 8.240 nan 0.000 0.519 31 A N 0.865 123.668 122.820 -0.029 0.000 2.028 31 A HA -0.373 3.946 4.320 -0.000 0.000 0.296 31 A C 2.441 180.015 177.584 -0.016 0.000 3.464 31 A CA 4.364 56.390 52.037 -0.018 0.000 1.008 31 A CB -2.313 16.680 19.000 -0.013 0.000 0.658 31 A HN 1.171 nan 8.150 nan 0.000 0.482 32 T N -3.307 111.238 114.554 -0.016 0.000 2.915 32 T HA 0.095 4.445 4.350 -0.000 0.000 0.269 32 T C 0.797 175.491 174.700 -0.011 0.000 1.071 32 T CA 1.596 63.691 62.100 -0.008 0.000 1.132 32 T CB -0.243 68.624 68.868 -0.002 0.000 0.878 32 T HN 1.423 nan 8.240 nan 0.000 0.479 33 R N 0.092 120.574 120.500 -0.030 0.000 1.385 33 R HA -0.011 4.329 4.340 -0.000 0.000 0.414 33 R C 0.322 176.579 176.300 -0.072 0.000 1.295 33 R CA 0.467 56.539 56.100 -0.048 0.000 0.975 33 R CB -1.632 28.649 30.300 -0.031 0.000 3.046 33 R HN 0.962 nan 8.270 nan 0.000 0.499 34 G N 5.016 113.729 108.800 -0.145 0.000 2.629 34 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.334 34 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.334 34 G C -0.167 174.526 174.900 -0.345 0.000 0.169 34 G CA 1.385 46.293 45.100 -0.319 0.000 1.174 34 G HN 1.164 nan 8.290 nan 0.000 0.506 35 H N -0.331 118.730 119.070 -0.015 0.000 3.152 35 H HA -0.112 4.444 4.556 -0.000 0.000 0.179 35 H C 0.827 176.149 175.328 -0.010 0.000 1.046 35 H CA 0.475 56.517 56.048 -0.010 0.000 1.431 35 H CB -0.876 28.881 29.762 -0.007 0.000 1.803 35 H HN 1.150 nan 8.280 nan 0.000 0.326 36 K N -1.771 118.713 120.400 0.139 0.000 2.197 36 K HA -0.012 4.308 4.320 -0.000 0.000 0.842 36 K C 0.853 177.480 176.600 0.045 0.000 2.124 36 K CA 1.140 57.467 56.287 0.066 0.000 1.411 36 K CB -1.656 30.876 32.500 0.053 0.000 2.664 36 K HN 1.738 nan 8.250 nan 0.000 0.205 37 G N -0.008 108.808 108.800 0.026 0.000 2.273 37 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.162 37 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.162 37 G C 0.374 175.281 174.900 0.011 0.000 1.006 37 G CA 0.974 46.084 45.100 0.017 0.000 0.704 37 G HN 0.714 nan 8.290 nan 0.000 0.487 38 Q N -1.556 118.250 119.800 0.011 0.000 1.989 38 Q HA 0.786 5.126 4.340 -0.000 0.000 0.166 38 Q C 0.308 176.311 176.000 0.004 0.000 0.536 38 Q CA -0.292 55.514 55.803 0.006 0.000 0.651 38 Q CB 0.860 29.600 28.738 0.005 0.000 1.468 38 Q HN 0.089 nan 8.270 nan 0.000 0.350 39 K N -0.598 119.804 120.400 0.003 0.000 2.644 39 K HA 0.210 4.530 4.320 -0.000 0.000 0.284 39 K C -0.978 175.621 176.600 -0.001 0.000 1.023 39 K CA -0.111 56.177 56.287 0.001 0.000 0.809 39 K CB 1.417 33.916 32.500 -0.002 0.000 1.504 39 K HN 0.379 nan 8.250 nan 0.000 0.365 40 S N 0.323 116.022 115.700 -0.003 0.000 3.559 40 S HA -0.232 4.238 4.470 -0.000 0.000 0.369 40 S C -0.682 173.917 174.600 -0.002 0.000 0.987 40 S CA 1.540 59.737 58.200 -0.005 0.000 1.187 40 S CB -0.535 62.660 63.200 -0.009 0.000 0.914 40 S HN 0.428 nan 8.310 nan 0.000 0.480 41 R N 0.601 121.103 120.500 0.002 0.000 3.124 41 R HA 0.279 4.619 4.340 -0.000 0.000 0.212 41 R C -0.795 175.512 176.300 0.010 0.000 1.677 41 R CA 0.522 56.626 56.100 0.008 0.000 1.186 41 R CB 0.719 31.026 30.300 0.012 0.000 1.571 41 R HN 0.284 nan 8.270 nan 0.000 0.583 42 S N -0.237 115.467 115.700 0.008 0.000 2.584 42 S HA 0.433 4.903 4.470 -0.000 0.000 0.189 42 S C 0.137 174.740 174.600 0.006 0.000 0.869 42 S CA -0.453 57.751 58.200 0.007 0.000 1.097 42 S CB 1.140 64.342 63.200 0.004 0.000 1.677 42 S HN 0.787 nan 8.310 nan 0.000 0.460 43 G N 0.027 108.831 108.800 0.008 0.000 2.956 43 G HA2 0.446 4.406 3.960 -0.000 0.000 0.263 43 G HA3 0.446 4.406 3.960 -0.000 0.000 0.263 43 G C 0.511 175.414 174.900 0.005 0.000 1.090 43 G CA -0.138 44.966 45.100 0.007 0.000 1.185 43 G HN 2.200 nan 8.290 nan 0.000 0.566 44 G N -0.774 108.031 108.800 0.007 0.000 3.067 44 G HA2 0.322 4.282 3.960 -0.000 0.000 0.686 44 G HA3 0.322 4.282 3.960 -0.000 0.000 0.686 44 G C -0.670 174.231 174.900 0.002 0.000 1.119 44 G CA -0.165 44.938 45.100 0.006 0.000 0.790 44 G HN 1.539 nan 8.290 nan 0.000 0.605 45 L N 1.440 122.666 121.223 0.005 0.000 2.376 45 L HA 0.629 4.969 4.340 -0.000 0.000 0.258 45 L C 1.519 178.393 176.870 0.007 0.000 1.013 45 L CA -1.118 53.722 54.840 0.001 0.000 0.822 45 L CB 1.871 43.932 42.059 0.003 0.000 1.388 45 L HN 0.692 nan 8.230 nan 0.000 0.413 46 K N 0.481 120.877 120.400 -0.006 0.000 2.089 46 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 46 K C 0.707 177.365 176.600 0.096 0.000 1.048 46 K CA 2.454 58.733 56.287 -0.013 0.000 0.926 46 K CB 0.081 32.527 32.500 -0.090 0.000 0.714 46 K HN 0.759 nan 8.250 nan 0.000 0.448 47 D N -3.720 116.757 120.400 0.128 0.000 2.029 47 D HA -0.004 4.636 4.640 -0.000 0.000 0.060 47 D C -1.571 174.785 176.300 0.093 0.000 1.461 47 D CA 0.382 54.479 54.000 0.163 0.000 0.987 47 D CB -0.463 40.536 40.800 0.331 0.000 2.954 47 D HN 0.142 nan 8.370 nan 0.000 0.197 48 P HA 0.308 nan 4.420 nan 0.000 0.210 48 P C 1.170 178.517 177.300 0.079 0.000 1.112 48 P CA 0.409 63.595 63.100 0.144 0.000 0.927 48 P CB 1.723 33.478 31.700 0.092 0.000 0.796 49 R N -0.095 120.418 120.500 0.023 0.000 3.692 49 R HA -0.299 4.041 4.340 -0.000 0.000 0.302 49 R C 2.314 178.588 176.300 -0.044 0.000 0.595 49 R CA 3.101 59.185 56.100 -0.026 0.000 1.154 49 R CB -1.420 28.843 30.300 -0.062 0.000 0.832 49 R HN 0.289 nan 8.270 nan 0.000 0.575 50 R N -0.138 120.286 120.500 -0.126 0.000 2.066 50 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 50 R C 0.907 177.180 176.300 -0.045 0.000 1.122 50 R CA 0.922 56.923 56.100 -0.166 0.000 0.974 50 R CB -0.415 29.661 30.300 -0.373 0.000 0.871 50 R HN 0.065 nan 8.270 nan 0.000 0.435 51 F N 2.343 122.289 119.950 -0.006 0.000 2.535 51 F HA 0.122 4.649 4.527 -0.000 0.000 0.332 51 F C 0.535 176.331 175.800 -0.006 0.000 1.208 51 F CA 0.216 58.212 58.000 -0.006 0.000 1.330 51 F CB 0.103 39.100 39.000 -0.006 0.000 1.167 51 F HN 0.150 nan 8.300 nan 0.000 0.597 52 E N -0.360 119.995 120.200 0.258 0.000 8.643 52 E HA 0.069 4.419 4.350 -0.000 0.000 0.478 52 E C 0.493 177.122 176.600 0.047 0.000 1.175 52 E CA 0.904 57.357 56.400 0.088 0.000 2.097 52 E CB -1.307 28.426 29.700 0.054 0.000 1.001 52 E HN 0.972 nan 8.360 nan 0.000 0.262 53 G N -0.389 108.418 108.800 0.011 0.000 2.561 53 G HA2 0.166 4.126 3.960 -0.000 0.000 0.203 53 G HA3 0.166 4.126 3.960 -0.000 0.000 0.203 53 G C 0.914 175.808 174.900 -0.010 0.000 1.101 53 G CA 0.903 46.004 45.100 0.002 0.000 0.711 53 G HN 1.918 nan 8.290 nan 0.000 0.511 54 G N -0.039 108.760 108.800 -0.001 0.000 2.145 54 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.176 54 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.176 54 G C 0.774 175.678 174.900 0.006 0.000 1.013 54 G CA 1.151 46.245 45.100 -0.010 0.000 0.689 54 G HN 0.934 nan 8.290 nan 0.000 0.506 55 R N 0.169 120.680 120.500 0.019 0.000 2.036 55 R HA 0.497 4.837 4.340 -0.000 0.000 0.216 55 R C 1.367 177.683 176.300 0.026 0.000 1.241 55 R CA 1.231 57.343 56.100 0.019 0.000 0.964 55 R CB -0.191 30.121 30.300 0.020 0.000 0.828 55 R HN 0.331 nan 8.270 nan 0.000 0.468 56 S N -1.026 114.696 115.700 0.037 0.000 2.849 56 S HA 0.047 4.517 4.470 -0.000 0.000 0.226 56 S C -0.310 174.320 174.600 0.051 0.000 0.809 56 S CA 0.303 58.528 58.200 0.042 0.000 1.324 56 S CB 0.539 63.756 63.200 0.027 0.000 1.275 56 S HN 0.681 nan 8.310 nan 0.000 0.585 57 T N 0.417 115.009 114.554 0.063 0.000 14.015 57 T HA -0.300 4.050 4.350 -0.000 0.000 0.419 57 T C 0.432 175.152 174.700 0.033 0.000 1.441 57 T CA 1.790 63.928 62.100 0.063 0.000 2.337 57 T CB -1.603 67.311 68.868 0.078 0.000 2.767 57 T HN 0.609 nan 8.240 nan 0.000 0.341 58 T N 1.212 115.778 114.554 0.021 0.000 4.242 58 T HA 0.496 4.846 4.350 -0.000 0.000 0.288 58 T C 0.404 175.105 174.700 0.002 0.000 0.931 58 T CA 0.182 62.288 62.100 0.009 0.000 1.071 58 T CB 0.308 69.177 68.868 0.003 0.000 1.054 58 T HN 0.910 nan 8.240 nan 0.000 0.481 59 L N -0.065 121.163 121.223 0.008 0.000 2.700 59 L HA 0.535 4.875 4.340 -0.000 0.000 0.234 59 L C 1.520 178.393 176.870 0.006 0.000 1.156 59 L CA 0.486 55.328 54.840 0.002 0.000 0.946 59 L CB -0.437 41.627 42.059 0.009 0.000 1.216 59 L HN 0.247 nan 8.230 nan 0.000 0.493 60 M N -0.099 119.505 119.600 0.007 0.000 2.419 60 M HA 0.081 4.561 4.480 -0.000 0.000 0.264 60 M C 0.326 176.628 176.300 0.003 0.000 1.082 60 M CA 0.251 55.555 55.300 0.007 0.000 1.119 60 M CB -0.245 32.359 32.600 0.008 0.000 1.398 60 M HN 0.304 nan 8.290 nan 0.000 0.453 61 R N 2.570 123.070 120.500 -0.000 0.000 2.537 61 R HA 0.388 4.728 4.340 -0.000 0.000 0.280 61 R C -0.190 176.108 176.300 -0.002 0.000 1.058 61 R CA -0.208 55.891 56.100 -0.002 0.000 1.057 61 R CB -0.709 29.588 30.300 -0.004 0.000 0.973 61 R HN 0.315 nan 8.270 nan 0.000 0.438 62 L N 0.210 121.432 121.223 -0.002 0.000 2.416 62 L HA 0.677 5.017 4.340 -0.000 0.000 0.262 62 L C -1.432 175.436 176.870 -0.003 0.000 1.093 62 L CA -1.748 53.091 54.840 -0.002 0.000 0.801 62 L CB 0.894 42.953 42.059 -0.001 0.000 1.191 62 L HN 0.604 nan 8.230 nan 0.000 0.459 63 P HA 0.096 nan 4.420 nan 0.000 0.231 63 P C 0.470 177.768 177.300 -0.003 0.000 1.833 63 P CA -0.415 62.683 63.100 -0.004 0.000 1.023 63 P CB 0.487 32.184 31.700 -0.005 0.000 1.643 64 K N 1.840 122.239 120.400 -0.002 0.000 2.207 64 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 64 K C 0.652 177.251 176.600 -0.002 0.000 1.046 64 K CA 0.897 57.183 56.287 -0.001 0.000 0.929 64 K CB -0.484 32.016 32.500 -0.001 0.000 0.720 64 K HN 0.210 nan 8.250 nan 0.000 0.463 65 R N 1.567 122.065 120.500 -0.002 0.000 3.236 65 R HA -0.064 4.276 4.340 -0.000 0.000 0.350 65 R C 0.581 176.880 176.300 -0.002 0.000 0.770 65 R CA 0.295 56.393 56.100 -0.002 0.000 1.049 65 R CB -0.414 29.884 30.300 -0.004 0.000 0.909 65 R HN 0.412 nan 8.270 nan 0.000 0.381 66 G N 2.484 111.284 108.800 -0.001 0.000 2.535 66 G HA2 0.275 4.235 3.960 -0.000 0.000 0.282 66 G HA3 0.275 4.235 3.960 -0.000 0.000 0.282 66 G C -0.217 174.683 174.900 -0.001 0.000 1.350 66 G CA -0.719 44.381 45.100 -0.001 0.000 1.039 66 G HN 0.649 nan 8.290 nan 0.000 0.509 67 M N -1.140 118.460 119.600 -0.000 0.000 3.822 67 M HA -0.170 4.310 4.480 -0.000 0.000 0.160 67 M C 0.801 177.100 176.300 -0.001 0.000 1.492 67 M CA 0.319 55.618 55.300 -0.000 0.000 1.027 67 M CB -0.555 32.045 32.600 0.001 0.000 1.327 67 M HN 0.682 nan 8.290 nan 0.000 0.389 68 Q N 0.663 120.462 119.800 -0.002 0.000 2.317 68 Q HA 0.581 4.921 4.340 -0.000 0.000 0.220 68 Q C 0.776 176.774 176.000 -0.004 0.000 0.873 68 Q CA 0.458 56.259 55.803 -0.004 0.000 0.936 68 Q CB 1.302 30.037 28.738 -0.004 0.000 1.105 68 Q HN 0.980 nan 8.270 nan 0.000 0.520 69 G N -0.057 108.741 108.800 -0.003 0.000 2.435 69 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.603 69 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.603 69 G C -1.054 173.844 174.900 -0.003 0.000 1.496 69 G CA -0.807 44.290 45.100 -0.004 0.000 0.896 69 G HN -0.044 nan 8.290 nan 0.000 0.657 70 Q N -0.271 119.527 119.800 -0.003 0.000 2.997 70 Q HA 0.689 5.029 4.340 -0.000 0.000 0.214 70 Q C 1.886 177.884 176.000 -0.003 0.000 1.153 70 Q CA 1.030 56.831 55.803 -0.003 0.000 0.478 70 Q CB 0.173 28.910 28.738 -0.002 0.000 5.352 70 Q HN 1.132 nan 8.270 nan 0.000 0.337 71 V N -0.510 119.402 119.914 -0.004 0.000 2.908 71 V HA 0.121 4.241 4.120 -0.000 0.000 0.240 71 V C -1.249 174.842 176.094 -0.005 0.000 1.117 71 V CA 0.274 62.572 62.300 -0.004 0.000 1.133 71 V CB -0.809 31.012 31.823 -0.003 0.000 0.857 71 V HN 0.678 nan 8.190 nan 0.000 0.478 72 P HA 0.273 nan 4.420 nan 0.000 0.234 72 P C 0.496 177.791 177.300 -0.009 0.000 1.167 72 P CA 1.323 64.419 63.100 -0.007 0.000 0.763 72 P CB -0.365 31.331 31.700 -0.007 0.000 0.835 73 G N 0.322 109.117 108.800 -0.009 0.000 2.566 73 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.599 73 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.599 73 G C -0.710 174.183 174.900 -0.012 0.000 1.292 73 G CA -0.541 44.552 45.100 -0.011 0.000 0.922 73 G HN 0.415 nan 8.290 nan 0.000 0.514 74 E N -0.978 119.213 120.200 -0.014 0.000 2.485 74 E HA 0.199 4.548 4.350 -0.000 0.000 0.266 74 E C -0.291 176.301 176.600 -0.015 0.000 1.090 74 E CA 0.061 56.453 56.400 -0.014 0.000 0.987 74 E CB 0.506 30.195 29.700 -0.018 0.000 0.974 74 E HN 0.458 nan 8.360 nan 0.000 0.455 75 I N 1.984 122.547 120.570 -0.011 0.000 2.287 75 I HA 0.073 4.243 4.170 -0.000 0.000 0.290 75 I C 0.539 176.647 176.117 -0.015 0.000 1.069 75 I CA -0.233 61.062 61.300 -0.010 0.000 1.237 75 I CB 0.709 38.707 38.000 -0.002 0.000 1.418 75 I HN 0.445 nan 8.210 nan 0.000 0.481 76 K N 7.673 128.059 120.400 -0.025 0.000 2.440 76 K HA 0.015 4.335 4.320 -0.000 0.000 0.275 76 K C -0.017 176.568 176.600 -0.025 0.000 1.082 76 K CA 0.397 56.660 56.287 -0.040 0.000 1.135 76 K CB 0.259 32.728 32.500 -0.051 0.000 0.864 76 K HN 0.702 nan 8.250 nan 0.000 0.479 77 R N 4.243 124.728 120.500 -0.024 0.000 2.725 77 R HA 0.505 4.845 4.340 -0.000 0.000 0.277 77 R C -2.705 173.602 176.300 0.011 0.000 0.987 77 R CA -1.838 54.265 56.100 0.006 0.000 0.901 77 R CB 0.875 31.189 30.300 0.024 0.000 1.207 77 R HN 0.334 nan 8.270 nan 0.000 0.463 78 P HA 0.042 nan 4.420 nan 0.000 0.265 78 P C -1.164 176.143 177.300 0.012 0.000 1.193 78 P CA -0.067 63.074 63.100 0.069 0.000 0.765 78 P CB 0.631 32.322 31.700 -0.016 0.000 0.823 79 R N 1.417 121.916 120.500 -0.002 0.000 2.873 79 R HA 0.704 5.044 4.340 -0.000 0.000 0.264 79 R C -1.100 175.120 176.300 -0.134 0.000 1.026 79 R CA -0.954 55.153 56.100 0.011 0.000 1.002 79 R CB 1.021 31.337 30.300 0.027 0.000 1.174 79 R HN 0.303 nan 8.270 nan 0.000 0.488 80 Y N 0.062 120.388 120.300 0.043 0.000 2.329 80 Y HA 0.247 4.797 4.550 -0.000 0.000 0.328 80 Y C -0.109 175.808 175.900 0.029 0.000 0.992 80 Y CA -0.787 57.330 58.100 0.028 0.000 1.151 80 Y CB 2.320 40.786 38.460 0.010 0.000 1.150 80 Y HN 0.637 nan 8.280 nan 0.000 0.450 81 Q N 1.999 121.893 119.800 0.157 0.000 2.256 81 Q HA 0.754 5.094 4.340 -0.000 0.000 0.232 81 Q C -0.390 175.678 176.000 0.113 0.000 0.965 81 Q CA -0.678 55.191 55.803 0.110 0.000 0.908 81 Q CB 1.457 30.242 28.738 0.078 0.000 1.209 81 Q HN 0.889 nan 8.270 nan 0.000 0.489 82 G N 0.184 109.030 108.800 0.076 0.000 2.519 82 G HA2 0.544 4.503 3.960 -0.000 0.000 0.307 82 G HA3 0.544 4.503 3.960 -0.000 0.000 0.307 82 G C -1.794 173.132 174.900 0.042 0.000 1.266 82 G CA -0.458 44.675 45.100 0.055 0.000 0.970 82 G HN 0.679 nan 8.290 nan 0.000 0.481 83 V N 1.187 121.121 119.914 0.032 0.000 2.577 83 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 83 V C -0.386 175.719 176.094 0.018 0.000 1.052 83 V CA -1.090 61.227 62.300 0.029 0.000 0.891 83 V CB 0.654 32.500 31.823 0.038 0.000 1.017 83 V HN 0.831 nan 8.190 nan 0.000 0.436 84 N N 5.193 123.903 118.700 0.017 0.000 2.353 84 N HA 0.115 4.855 4.740 -0.000 0.000 0.248 84 N C 1.563 177.073 175.510 -0.001 0.000 1.240 84 N CA 0.489 53.545 53.050 0.011 0.000 0.862 84 N CB 0.895 39.389 38.487 0.010 0.000 1.086 84 N HN 0.873 nan 8.380 nan 0.000 0.453 85 L N 0.805 122.026 121.223 -0.003 0.000 2.353 85 L HA -0.102 4.238 4.340 -0.000 0.000 0.220 85 L C 2.106 178.954 176.870 -0.037 0.000 1.133 85 L CA 1.185 56.009 54.840 -0.026 0.000 0.798 85 L CB -0.427 41.625 42.059 -0.012 0.000 0.922 85 L HN 0.597 nan 8.230 nan 0.000 0.445 86 K N 0.895 121.285 120.400 -0.018 0.000 2.113 86 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 86 K C 1.503 178.091 176.600 -0.020 0.000 1.047 86 K CA 2.131 58.410 56.287 -0.015 0.000 0.928 86 K CB -0.044 32.455 32.500 -0.003 0.000 0.716 86 K HN 0.467 nan 8.250 nan 0.000 0.446 87 D N 0.324 120.714 120.400 -0.017 0.000 2.234 87 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 87 D C 1.864 178.124 176.300 -0.066 0.000 0.962 87 D CA 0.491 54.487 54.000 -0.007 0.000 0.855 87 D CB 0.051 40.864 40.800 0.022 0.000 0.951 87 D HN 0.122 nan 8.370 nan 0.000 0.500 88 L N 1.552 122.695 121.223 -0.132 0.000 2.046 88 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 88 L C 2.194 178.868 176.870 -0.325 0.000 1.077 88 L CA 0.962 55.620 54.840 -0.304 0.000 0.747 88 L CB -1.138 40.788 42.059 -0.222 0.000 0.896 88 L HN -0.068 nan 8.230 nan 0.000 0.432 89 A N -0.992 121.732 122.820 -0.161 0.000 2.310 89 A HA -0.217 4.103 4.320 -0.000 0.000 0.206 89 A C 2.335 179.876 177.584 -0.072 0.000 1.253 89 A CA 1.229 53.202 52.037 -0.106 0.000 0.768 89 A CB -0.854 18.113 19.000 -0.054 0.000 0.755 89 A HN 0.447 nan 8.150 nan 0.000 0.505 90 R N -0.477 119.965 120.500 -0.098 0.000 2.046 90 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 90 R C -0.046 176.349 176.300 0.159 0.000 1.179 90 R CA 1.029 57.171 56.100 0.071 0.000 0.952 90 R CB -0.054 30.387 30.300 0.235 0.000 0.843 90 R HN 0.504 nan 8.270 nan 0.000 0.439 91 F N 1.057 121.012 119.950 0.008 0.000 2.427 91 F HA 0.528 5.055 4.527 -0.000 0.000 0.346 91 F C -0.456 175.349 175.800 0.008 0.000 1.120 91 F CA -1.540 56.464 58.000 0.007 0.000 1.033 91 F CB 1.006 40.010 39.000 0.007 0.000 1.126 91 F HN 0.035 nan 8.300 nan 0.000 0.462 92 E N 1.548 121.808 120.200 0.101 0.000 2.254 92 E HA 0.617 4.967 4.350 -0.000 0.000 0.261 92 E C 0.895 177.532 176.600 0.061 0.000 1.051 92 E CA -0.047 56.370 56.400 0.028 0.000 0.902 92 E CB 1.437 31.147 29.700 0.017 0.000 1.168 92 E HN 0.952 nan 8.360 nan 0.000 0.423 93 G N 2.024 110.842 108.800 0.030 0.000 4.677 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.215 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.215 93 G C -0.005 174.920 174.900 0.042 0.000 1.506 93 G CA 0.354 45.477 45.100 0.038 0.000 1.016 93 G HN 0.630 nan 8.290 nan 0.000 0.653 94 E N -0.400 119.847 120.200 0.079 0.000 2.291 94 E HA 0.543 4.893 4.350 -0.000 0.000 0.276 94 E C -0.775 175.915 176.600 0.151 0.000 0.896 94 E CA -0.305 56.145 56.400 0.084 0.000 0.774 94 E CB 2.396 32.140 29.700 0.072 0.000 1.227 94 E HN 1.340 nan 8.360 nan 0.000 0.413 95 V N 1.485 121.461 119.914 0.103 0.000 2.760 95 V HA 0.956 5.076 4.120 -0.000 0.000 0.309 95 V C -0.685 175.465 176.094 0.093 0.000 1.077 95 V CA 0.288 62.686 62.300 0.165 0.000 0.910 95 V CB 1.409 33.228 31.823 -0.006 0.000 1.008 95 V HN 0.832 nan 8.190 nan 0.000 0.424 96 T N 2.254 116.872 114.554 0.107 0.000 2.711 96 T HA 0.752 5.102 4.350 -0.000 0.000 0.302 96 T C -3.142 171.583 174.700 0.041 0.000 1.373 96 T CA -1.604 60.517 62.100 0.035 0.000 1.000 96 T CB 1.468 70.345 68.868 0.015 0.000 1.483 96 T HN 0.570 nan 8.240 nan 0.000 0.499 97 P HA 0.216 nan 4.420 nan 0.000 0.291 97 P C 0.571 177.892 177.300 0.034 0.000 1.287 97 P CA 0.446 63.560 63.100 0.024 0.000 0.767 97 P CB 0.012 31.726 31.700 0.022 0.000 1.290 98 E N -2.167 118.055 120.200 0.036 0.000 5.142 98 E HA -0.336 4.014 4.350 -0.000 0.000 0.169 98 E C 1.335 177.943 176.600 0.014 0.000 1.322 98 E CA 1.412 57.827 56.400 0.024 0.000 2.174 98 E CB -2.067 27.644 29.700 0.019 0.000 1.883 98 E HN 0.262 nan 8.360 nan 0.000 0.358 99 L N 0.164 121.401 121.223 0.023 0.000 2.313 99 L HA -0.021 4.319 4.340 -0.000 0.000 0.214 99 L C 2.081 178.953 176.870 0.002 0.000 1.119 99 L CA 0.591 55.434 54.840 0.004 0.000 0.809 99 L CB 0.072 42.160 42.059 0.049 0.000 0.933 99 L HN 0.163 nan 8.230 nan 0.000 0.449 100 L N -0.927 120.336 121.223 0.066 0.000 2.202 100 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 100 L C 2.614 179.514 176.870 0.051 0.000 1.083 100 L CA 1.571 56.473 54.840 0.104 0.000 0.790 100 L CB -0.822 41.317 42.059 0.132 0.000 0.942 100 L HN 0.251 nan 8.230 nan 0.000 0.452 101 V N -1.701 118.234 119.914 0.036 0.000 2.469 101 V HA -0.238 3.882 4.120 -0.000 0.000 0.251 101 V C 2.551 178.646 176.094 0.001 0.000 1.064 101 V CA 1.781 64.096 62.300 0.025 0.000 1.066 101 V CB -0.967 30.871 31.823 0.026 0.000 0.667 101 V HN 0.392 nan 8.190 nan 0.000 0.461 102 R N 0.825 121.313 120.500 -0.020 0.000 2.148 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.223 102 R C 1.466 177.719 176.300 -0.079 0.000 1.088 102 R CA 0.888 56.957 56.100 -0.051 0.000 0.985 102 R CB -0.335 29.922 30.300 -0.071 0.000 0.880 102 R HN 0.716 nan 8.270 nan 0.000 0.451 103 A N -0.814 121.956 122.820 -0.083 0.000 2.372 103 A HA 0.395 4.715 4.320 -0.000 0.000 0.271 103 A C 0.962 178.536 177.584 -0.016 0.000 1.470 103 A CA 0.046 52.029 52.037 -0.090 0.000 0.827 103 A CB -0.309 18.664 19.000 -0.045 0.000 1.405 103 A HN 0.371 nan 8.150 nan 0.000 0.536 104 G N -0.909 107.902 108.800 0.017 0.000 3.518 104 G HA2 0.478 4.438 3.960 -0.000 0.000 0.273 104 G HA3 0.478 4.438 3.960 -0.000 0.000 0.273 104 G C -0.087 174.837 174.900 0.041 0.000 1.199 104 G CA 0.296 45.411 45.100 0.024 0.000 0.899 104 G HN 0.782 nan 8.290 nan 0.000 0.533 105 L N -4.071 117.185 121.223 0.054 0.000 2.415 105 L HA 0.861 5.201 4.340 -0.000 0.000 0.256 105 L C 0.205 177.111 176.870 0.060 0.000 1.010 105 L CA -1.316 53.561 54.840 0.061 0.000 0.826 105 L CB 1.881 43.989 42.059 0.082 0.000 1.405 105 L HN 0.098 nan 8.230 nan 0.000 0.410 106 L N 0.990 122.246 121.223 0.055 0.000 3.810 106 L HA -0.223 4.117 4.340 -0.000 0.000 0.076 106 L C -0.111 176.787 176.870 0.047 0.000 4.283 106 L CA 2.603 57.476 54.840 0.056 0.000 0.695 106 L CB -1.004 41.092 42.059 0.062 0.000 3.487 106 L HN 1.261 nan 8.230 nan 0.000 0.985 107 K N 0.101 120.525 120.400 0.041 0.000 6.228 107 K HA -0.242 4.078 4.320 -0.000 0.000 0.581 107 K C 0.326 176.946 176.600 0.034 0.000 1.437 107 K CA 1.240 57.545 56.287 0.031 0.000 1.549 107 K CB -1.799 30.715 32.500 0.022 0.000 1.807 107 K HN 0.598 nan 8.250 nan 0.000 0.358 108 K N 0.426 120.849 120.400 0.039 0.000 2.753 108 K HA -0.259 4.061 4.320 -0.000 0.000 0.252 108 K C 1.205 177.839 176.600 0.057 0.000 0.958 108 K CA 1.735 58.051 56.287 0.049 0.000 0.751 108 K CB -0.958 31.555 32.500 0.022 0.000 1.227 108 K HN 0.815 nan 8.250 nan 0.000 0.455 109 G N -0.112 108.722 108.800 0.057 0.000 3.375 109 G HA2 0.029 3.989 3.960 -0.000 0.000 0.247 109 G HA3 0.029 3.989 3.960 -0.000 0.000 0.247 109 G C -0.203 174.769 174.900 0.120 0.000 1.343 109 G CA -0.080 45.053 45.100 0.054 0.000 1.368 109 G HN 0.291 nan 8.290 nan 0.000 0.549 110 Y N -0.774 119.480 120.300 -0.076 0.000 3.188 110 Y HA -0.302 4.248 4.550 -0.000 0.000 0.372 110 Y C 1.261 177.064 175.900 -0.163 0.000 1.057 110 Y CA 0.173 58.188 58.100 -0.141 0.000 1.371 110 Y CB -0.335 38.002 38.460 -0.204 0.000 0.965 110 Y HN 0.506 nan 8.280 nan 0.000 0.588 111 R N 0.646 120.895 120.500 -0.419 0.000 3.058 111 R HA -0.085 4.255 4.340 -0.000 0.000 0.231 111 R C 0.030 176.334 176.300 0.007 0.000 0.791 111 R CA 0.361 56.114 56.100 -0.579 0.000 1.034 111 R CB -0.361 29.210 30.300 -1.215 0.000 0.950 111 R HN 0.387 nan 8.270 nan 0.000 0.386 112 L N 3.191 124.636 121.223 0.371 0.000 2.350 112 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 112 L C -0.075 176.895 176.870 0.166 0.000 1.099 112 L CA 0.154 55.107 54.840 0.189 0.000 0.808 112 L CB 1.152 43.251 42.059 0.066 0.000 1.149 112 L HN 0.638 nan 8.230 nan 0.000 0.442 113 K N 5.531 125.984 120.400 0.087 0.000 2.705 113 K HA 0.284 4.604 4.320 -0.000 0.000 0.238 113 K C -0.524 176.051 176.600 -0.041 0.000 0.996 113 K CA -0.641 55.647 56.287 0.002 0.000 1.007 113 K CB 1.195 33.733 32.500 0.064 0.000 1.206 113 K HN 0.579 nan 8.250 nan 0.000 0.488 114 I N 4.857 125.355 120.570 -0.120 0.000 3.112 114 I HA 0.359 4.529 4.170 -0.000 0.000 0.284 114 I C -1.028 175.107 176.117 0.030 0.000 1.227 114 I CA 0.330 61.612 61.300 -0.030 0.000 1.369 114 I CB 0.494 38.493 38.000 -0.001 0.000 1.376 114 I HN 0.680 nan 8.210 nan 0.000 0.608 115 L N 3.106 124.357 121.223 0.046 0.000 2.921 115 L HA 0.621 4.961 4.340 -0.000 0.000 0.261 115 L C 0.246 177.135 176.870 0.032 0.000 0.984 115 L CA -0.588 54.280 54.840 0.047 0.000 0.951 115 L CB 0.635 42.712 42.059 0.029 0.000 1.495 115 L HN 1.162 nan 8.230 nan 0.000 0.414 116 G N 1.505 110.322 108.800 0.029 0.000 2.678 116 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.362 116 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.362 116 G C 0.225 175.131 174.900 0.010 0.000 1.169 116 G CA 1.114 46.224 45.100 0.017 0.000 0.933 116 G HN 1.147 nan 8.290 nan 0.000 0.587 117 E N 1.315 121.519 120.200 0.007 0.000 2.508 117 E HA 0.402 4.752 4.350 -0.000 0.000 0.266 117 E C 0.869 177.469 176.600 0.000 0.000 1.010 117 E CA 1.767 58.169 56.400 0.004 0.000 0.955 117 E CB -0.095 29.607 29.700 0.004 0.000 0.946 117 E HN 2.023 nan 8.360 nan 0.000 0.454 118 G N 1.817 110.616 108.800 -0.002 0.000 2.730 118 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 118 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 118 G C -0.643 174.253 174.900 -0.008 0.000 1.343 118 G CA -0.569 44.527 45.100 -0.006 0.000 0.826 118 G HN 0.409 nan 8.290 nan 0.000 0.582 119 E N -0.284 119.910 120.200 -0.011 0.000 2.602 119 E HA 0.683 5.033 4.350 -0.000 0.000 0.255 119 E C 0.814 177.403 176.600 -0.017 0.000 1.268 119 E CA 0.014 56.407 56.400 -0.012 0.000 1.007 119 E CB 0.854 30.547 29.700 -0.012 0.000 1.208 119 E HN 1.424 nan 8.360 nan 0.000 0.584 120 A N 0.335 123.144 122.820 -0.019 0.000 2.294 120 A HA 0.483 4.803 4.320 -0.000 0.000 0.330 120 A C -0.327 177.240 177.584 -0.029 0.000 1.133 120 A CA -0.599 51.423 52.037 -0.024 0.000 0.836 120 A CB 0.731 19.718 19.000 -0.021 0.000 1.190 120 A HN 0.358 nan 8.150 nan 0.000 0.492 121 K N 1.442 121.819 120.400 -0.039 0.000 2.235 121 K HA 0.379 4.699 4.320 -0.000 0.000 0.266 121 K C -2.588 173.991 176.600 -0.035 0.000 0.980 121 K CA -1.609 54.654 56.287 -0.040 0.000 0.849 121 K CB 1.597 34.063 32.500 -0.057 0.000 1.098 121 K HN 0.283 nan 8.250 nan 0.000 0.445 122 P HA -0.020 nan 4.420 nan 0.000 0.235 122 P C -1.283 176.006 177.300 -0.019 0.000 1.720 122 P CA -0.050 63.036 63.100 -0.023 0.000 1.003 122 P CB -0.231 31.457 31.700 -0.019 0.000 1.968 123 L N -2.032 119.177 121.223 -0.022 0.000 2.319 123 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 123 L C 0.130 176.996 176.870 -0.006 0.000 1.011 123 L CA -1.321 53.511 54.840 -0.014 0.000 0.818 123 L CB 0.821 42.866 42.059 -0.023 0.000 1.316 123 L HN -0.250 nan 8.230 nan 0.000 0.432 124 K N 0.843 121.247 120.400 0.006 0.000 2.249 124 K HA 0.647 4.967 4.320 -0.000 0.000 0.280 124 K C -1.029 175.591 176.600 0.035 0.000 1.033 124 K CA -0.572 55.726 56.287 0.018 0.000 0.946 124 K CB 1.151 33.661 32.500 0.017 0.000 1.005 124 K HN 0.744 nan 8.250 nan 0.000 0.469 125 V N 1.329 121.284 119.914 0.068 0.000 2.444 125 V HA 0.442 4.562 4.120 -0.000 0.000 0.294 125 V C -0.562 175.608 176.094 0.126 0.000 1.022 125 V CA -1.011 61.344 62.300 0.092 0.000 0.850 125 V CB 1.568 33.465 31.823 0.123 0.000 0.992 125 V HN 0.354 nan 8.190 nan 0.000 0.426 126 V N 4.973 124.909 119.914 0.037 0.000 2.364 126 V HA 0.896 5.016 4.120 -0.000 0.000 0.272 126 V C 0.673 176.667 176.094 -0.167 0.000 1.036 126 V CA 0.718 63.003 62.300 -0.024 0.000 0.880 126 V CB 0.444 32.240 31.823 -0.046 0.000 0.991 126 V HN 1.419 nan 8.190 nan 0.000 0.460 127 A N 3.325 125.968 122.820 -0.296 0.000 2.533 127 A HA 0.705 5.024 4.320 -0.000 0.000 0.293 127 A C 0.232 177.434 177.584 -0.636 0.000 1.228 127 A CA -0.467 51.233 52.037 -0.562 0.000 0.689 127 A CB 1.137 19.706 19.000 -0.718 0.000 1.303 127 A HN 0.742 nan 8.150 nan 0.000 0.444 128 H N -0.511 118.416 119.070 -0.238 0.000 2.595 128 H HA 0.542 5.098 4.556 -0.000 0.000 0.265 128 H C 0.522 175.812 175.328 -0.062 0.000 0.953 128 H CA 1.230 57.236 56.048 -0.069 0.000 1.197 128 H CB 0.796 30.583 29.762 0.042 0.000 1.438 128 H HN 0.958 nan 8.280 nan 0.000 0.531 129 A N 0.412 123.079 122.820 -0.255 0.000 2.590 129 A HA 0.533 4.853 4.320 -0.000 0.000 0.294 129 A C -1.859 175.471 177.584 -0.422 0.000 1.046 129 A CA -0.718 51.202 52.037 -0.194 0.000 0.684 129 A CB 0.564 19.504 19.000 -0.101 0.000 1.279 129 A HN 0.080 nan 8.150 nan 0.000 0.415 130 F N 0.843 120.786 119.950 -0.011 0.000 2.591 130 F HA 0.618 5.145 4.527 -0.000 0.000 0.309 130 F C 0.885 176.668 175.800 -0.028 0.000 1.098 130 F CA -0.603 57.388 58.000 -0.015 0.000 0.937 130 F CB 2.292 41.283 39.000 -0.015 0.000 1.250 130 F HN 0.713 nan 8.300 nan 0.000 0.447 131 S N 1.370 117.164 115.700 0.156 0.000 2.584 131 S HA 0.180 4.650 4.470 -0.000 0.000 0.270 131 S C 0.981 175.620 174.600 0.065 0.000 1.346 131 S CA -0.703 57.542 58.200 0.075 0.000 1.018 131 S CB 1.064 64.288 63.200 0.041 0.000 0.899 131 S HN 0.803 nan 8.310 nan 0.000 0.542 132 K N 1.452 121.870 120.400 0.029 0.000 2.009 132 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 132 K C 2.354 178.956 176.600 0.004 0.000 1.049 132 K CA 1.578 57.870 56.287 0.008 0.000 0.929 132 K CB -1.201 31.299 32.500 -0.001 0.000 0.714 132 K HN 0.587 nan 8.250 nan 0.000 0.440 133 S N 1.140 116.845 115.700 0.009 0.000 2.368 133 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 133 S C 2.259 176.865 174.600 0.011 0.000 1.044 133 S CA 1.654 59.857 58.200 0.006 0.000 1.062 133 S CB -0.419 62.786 63.200 0.009 0.000 0.931 133 S HN 0.473 nan 8.310 nan 0.000 0.440 134 A N 1.787 124.627 122.820 0.035 0.000 1.877 134 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 134 A C 2.307 179.910 177.584 0.032 0.000 1.186 134 A CA 1.559 53.632 52.037 0.060 0.000 0.620 134 A CB -0.908 18.165 19.000 0.123 0.000 0.822 134 A HN 0.582 nan 8.150 nan 0.000 0.443 135 L N -0.370 120.849 121.223 -0.007 0.000 1.994 135 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 135 L C 2.463 179.266 176.870 -0.112 0.000 1.071 135 L CA 2.239 56.988 54.840 -0.151 0.000 0.745 135 L CB -1.007 40.932 42.059 -0.199 0.000 0.892 135 L HN 0.428 nan 8.230 nan 0.000 0.431 136 E N 0.618 120.778 120.200 -0.067 0.000 2.026 136 E HA -0.290 4.060 4.350 -0.000 0.000 0.206 136 E C 1.984 178.557 176.600 -0.045 0.000 1.028 136 E CA 1.489 57.857 56.400 -0.052 0.000 0.845 136 E CB -0.471 29.209 29.700 -0.033 0.000 0.772 136 E HN 0.481 nan 8.360 nan 0.000 0.462 137 K N 0.241 120.623 120.400 -0.029 0.000 2.207 137 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 137 K C 2.113 178.696 176.600 -0.029 0.000 1.046 137 K CA 1.049 57.322 56.287 -0.023 0.000 0.929 137 K CB -0.257 32.236 32.500 -0.011 0.000 0.720 137 K HN 0.020 nan 8.250 nan 0.000 0.463 138 L N 1.713 122.912 121.223 -0.040 0.000 2.131 138 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 138 L C 2.179 179.016 176.870 -0.056 0.000 1.087 138 L CA 1.568 56.380 54.840 -0.046 0.000 0.767 138 L CB -0.595 41.429 42.059 -0.058 0.000 0.917 138 L HN 0.074 nan 8.230 nan 0.000 0.441 139 K N 0.455 120.814 120.400 -0.067 0.000 2.206 139 K HA -0.271 4.049 4.320 -0.000 0.000 0.211 139 K C 1.130 177.703 176.600 -0.046 0.000 1.047 139 K CA 1.671 57.921 56.287 -0.062 0.000 0.933 139 K CB -0.437 32.030 32.500 -0.055 0.000 0.721 139 K HN 0.395 nan 8.250 nan 0.000 0.471 140 A N 1.062 123.860 122.820 -0.037 0.000 2.849 140 A HA 0.366 4.686 4.320 -0.000 0.000 0.246 140 A C 0.038 177.605 177.584 -0.028 0.000 1.820 140 A CA 0.738 52.758 52.037 -0.029 0.000 1.512 140 A CB -1.528 17.458 19.000 -0.024 0.000 0.884 140 A HN 0.793 nan 8.150 nan 0.000 0.626 141 A N -2.440 120.361 122.820 -0.032 0.000 2.435 141 A HA 0.449 4.769 4.320 -0.000 0.000 0.686 141 A C 1.052 178.617 177.584 -0.031 0.000 0.138 141 A CA 0.618 52.638 52.037 -0.029 0.000 0.024 141 A CB -1.192 17.795 19.000 -0.021 0.000 3.974 141 A HN 2.622 nan 8.150 nan 0.000 0.548 142 G N 0.700 109.481 108.800 -0.031 0.000 1.927 142 G HA2 0.751 4.711 3.960 -0.000 0.000 0.076 142 G HA3 0.751 4.711 3.960 -0.000 0.000 0.076 142 G C 0.856 175.739 174.900 -0.028 0.000 0.850 142 G CA 1.543 46.626 45.100 -0.029 0.000 1.089 142 G HN 3.175 nan 8.290 nan 0.000 0.317 143 G N -0.908 107.864 108.800 -0.047 0.000 2.320 143 G HA2 0.548 4.508 3.960 -0.000 0.000 0.296 143 G HA3 0.548 4.508 3.960 -0.000 0.000 0.296 143 G C -0.853 173.979 174.900 -0.113 0.000 1.306 143 G CA 0.871 45.943 45.100 -0.046 0.000 0.836 143 G HN 1.067 nan 8.290 nan 0.000 0.517 144 E N -0.734 119.412 120.200 -0.090 0.000 2.798 144 E HA 0.205 4.555 4.350 -0.000 0.000 0.170 144 E C -2.484 174.170 176.600 0.091 0.000 0.912 144 E CA -0.624 55.644 56.400 -0.220 0.000 1.349 144 E CB 0.912 30.424 29.700 -0.313 0.000 1.023 144 E HN 0.254 nan 8.360 nan 0.000 0.475 145 P HA -0.110 nan 4.420 nan 0.000 0.253 145 P C -0.335 177.100 177.300 0.224 0.000 1.159 145 P CA 0.558 63.737 63.100 0.133 0.000 0.779 145 P CB 0.997 32.746 31.700 0.082 0.000 0.745 146 V N 5.331 125.347 119.914 0.171 0.000 6.168 146 V HA 0.353 4.473 4.120 -0.000 0.000 0.275 146 V C 1.281 177.428 176.094 0.089 0.000 1.598 146 V CA -0.179 62.234 62.300 0.188 0.000 0.646 146 V CB 0.370 32.354 31.823 0.269 0.000 1.463 146 V HN 0.486 nan 8.190 nan 0.000 0.394 147 L N 0.099 121.389 121.223 0.111 0.000 3.958 147 L HA -0.316 4.024 4.340 -0.000 0.000 0.053 147 L C 0.393 177.329 176.870 0.110 0.000 3.934 147 L CA 2.654 57.552 54.840 0.098 0.000 1.110 147 L CB -1.500 40.600 42.059 0.068 0.000 3.272 147 L HN 0.867 nan 8.230 nan 0.000 0.796 148 L N -2.154 119.112 121.223 0.071 0.000 0.649 148 L HA -0.230 4.110 4.340 -0.000 0.000 0.356 148 L C 0.462 177.382 176.870 0.083 0.000 1.024 148 L CA 0.703 55.589 54.840 0.076 0.000 1.223 148 L CB -0.907 41.198 42.059 0.077 0.000 0.103 148 L HN 0.811 nan 8.230 nan 0.000 0.101 149 E N -2.296 117.935 120.200 0.052 0.000 2.267 149 E HA -0.099 4.251 4.350 -0.000 0.000 0.237 149 E C -0.146 176.448 176.600 -0.009 0.000 1.170 149 E CA 1.147 57.534 56.400 -0.021 0.000 0.704 149 E CB -1.302 28.349 29.700 -0.083 0.000 1.234 149 E HN 0.848 nan 8.360 nan 0.000 0.397 150 A N 0.000 122.821 122.820 0.002 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.040 52.037 0.006 0.000 0.836 150 A CB 0.000 19.006 19.000 0.010 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486