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 3kit_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 -1.472 119.751 121.223 -0.001 0.000 2.293 6 L HA 0.778 5.118 4.340 -0.000 0.000 0.264 6 L C 0.888 177.757 176.870 -0.001 0.000 1.029 6 L CA -0.907 53.933 54.840 -0.001 0.000 0.897 6 L CB 1.266 43.325 42.059 -0.001 0.000 1.497 6 L HN 0.180 nan 8.230 nan 0.000 0.495 7 R N -0.188 120.311 120.500 -0.001 0.000 2.084 7 R HA 0.238 4.578 4.340 -0.000 0.000 0.209 7 R C -1.666 174.633 176.300 -0.001 0.000 1.173 7 R CA 0.295 56.394 56.100 -0.001 0.000 1.053 7 R CB -1.650 28.650 30.300 -0.001 0.000 0.948 7 R HN 0.549 nan 8.270 nan 0.000 0.460 8 P HA 0.162 nan 4.420 nan 0.000 0.249 8 P C -0.619 176.680 177.300 -0.002 0.000 1.737 8 P CA 0.648 63.747 63.100 -0.002 0.000 1.128 8 P CB 0.192 31.891 31.700 -0.001 0.000 1.942 9 N N 2.216 120.915 118.700 -0.002 0.000 2.439 9 N HA 0.003 4.743 4.740 -0.000 0.000 0.318 9 N C -1.428 174.081 175.510 -0.002 0.000 0.676 9 N CA 0.017 53.066 53.050 -0.002 0.000 0.624 9 N CB -0.834 37.652 38.487 -0.001 0.000 2.376 9 N HN 0.001 nan 8.380 nan 0.000 1.245 10 P HA 0.048 nan 4.420 nan 0.000 0.231 10 P C 0.545 177.844 177.300 -0.002 0.000 1.154 10 P CA 0.774 63.873 63.100 -0.001 0.000 0.762 10 P CB -0.833 30.866 31.700 -0.001 0.000 0.790 11 G N 1.077 109.876 108.800 -0.002 0.000 2.241 11 G HA2 0.103 4.063 3.960 -0.000 0.000 0.235 11 G HA3 0.103 4.063 3.960 -0.000 0.000 0.235 11 G C 0.428 175.327 174.900 -0.002 0.000 1.127 11 G CA 0.138 45.237 45.100 -0.002 0.000 0.867 11 G HN 0.519 nan 8.290 nan 0.000 0.473 12 A N 2.670 125.489 122.820 -0.002 0.000 2.587 12 A HA 0.243 4.563 4.320 -0.000 0.000 0.235 12 A C 1.060 178.643 177.584 -0.002 0.000 1.044 12 A CA 0.510 52.545 52.037 -0.002 0.000 0.754 12 A CB -0.084 18.915 19.000 -0.002 0.000 0.968 12 A HN 1.087 nan 8.150 nan 0.000 0.509 13 N N 1.535 120.234 118.700 -0.002 0.000 2.408 13 N HA 0.209 4.949 4.740 -0.000 0.000 0.260 13 N C 0.629 176.138 175.510 -0.002 0.000 1.242 13 N CA -0.257 52.792 53.050 -0.002 0.000 0.959 13 N CB 0.662 39.148 38.487 -0.002 0.000 1.201 13 N HN 0.660 nan 8.380 nan 0.000 0.511 14 K N -0.251 120.148 120.400 -0.002 0.000 2.732 14 K HA -0.303 4.017 4.320 -0.000 0.000 0.194 14 K C -0.042 176.556 176.600 -0.003 0.000 0.789 14 K CA 2.071 58.356 56.287 -0.003 0.000 0.981 14 K CB -0.501 31.998 32.500 -0.002 0.000 1.397 14 K HN 0.660 nan 8.250 nan 0.000 0.591 15 R N 0.777 121.276 120.500 -0.002 0.000 2.312 15 R HA 0.154 4.494 4.340 -0.000 0.000 0.310 15 R C 0.630 176.929 176.300 -0.003 0.000 1.064 15 R CA -0.341 55.758 56.100 -0.003 0.000 0.983 15 R CB 1.215 31.514 30.300 -0.002 0.000 1.139 15 R HN 0.294 nan 8.270 nan 0.000 0.536 16 R N 1.140 121.638 120.500 -0.003 0.000 2.225 16 R HA 0.134 4.474 4.340 -0.000 0.000 0.194 16 R C 0.949 177.247 176.300 -0.004 0.000 0.949 16 R CA 0.123 56.221 56.100 -0.003 0.000 1.088 16 R CB -0.163 30.135 30.300 -0.004 0.000 1.106 16 R HN 0.331 nan 8.270 nan 0.000 0.566 17 K N 0.697 121.094 120.400 -0.005 0.000 2.817 17 K HA -0.306 4.014 4.320 -0.000 0.000 0.241 17 K C 0.635 177.231 176.600 -0.006 0.000 0.931 17 K CA 0.737 57.020 56.287 -0.006 0.000 0.696 17 K CB -0.394 32.102 32.500 -0.006 0.000 1.235 17 K HN 0.222 nan 8.250 nan 0.000 0.483 18 R N 0.353 120.850 120.500 -0.005 0.000 2.228 18 R HA -0.173 4.167 4.340 -0.000 0.000 0.264 18 R C 0.841 177.137 176.300 -0.007 0.000 1.179 18 R CA 1.637 57.734 56.100 -0.005 0.000 0.998 18 R CB -1.170 29.127 30.300 -0.005 0.000 0.885 18 R HN 0.439 nan 8.270 nan 0.000 0.466 19 V N 0.229 120.138 119.914 -0.009 0.000 2.691 19 V HA 0.046 4.166 4.120 -0.000 0.000 0.262 19 V C 1.049 177.136 176.094 -0.012 0.000 0.954 19 V CA 0.219 62.513 62.300 -0.011 0.000 1.171 19 V CB -0.890 30.924 31.823 -0.014 0.000 0.957 19 V HN 0.211 nan 8.190 nan 0.000 0.466 20 G N 4.295 113.089 108.800 -0.011 0.000 2.653 20 G HA2 0.320 4.280 3.960 -0.000 0.000 0.265 20 G HA3 0.320 4.280 3.960 -0.000 0.000 0.265 20 G C 0.008 174.899 174.900 -0.016 0.000 1.237 20 G CA -0.909 44.185 45.100 -0.011 0.000 0.946 20 G HN 0.910 nan 8.290 nan 0.000 0.522 21 R N 0.109 120.599 120.500 -0.018 0.000 2.198 21 R HA 0.397 4.737 4.340 -0.000 0.000 0.339 21 R C -0.183 176.103 176.300 -0.023 0.000 1.020 21 R CA -0.257 55.828 56.100 -0.026 0.000 0.864 21 R CB 0.527 30.807 30.300 -0.034 0.000 1.105 21 R HN 0.512 nan 8.270 nan 0.000 0.463 22 G N 5.069 113.856 108.800 -0.022 0.000 2.415 22 G HA2 0.409 4.368 3.960 -0.000 0.000 0.317 22 G HA3 0.409 4.368 3.960 -0.000 0.000 0.317 22 G C -2.531 172.359 174.900 -0.018 0.000 1.152 22 G CA -1.157 43.932 45.100 -0.017 0.000 0.956 22 G HN 0.451 nan 8.290 nan 0.000 0.458 23 P HA 0.451 nan 4.420 nan 0.000 0.245 23 P C -0.023 177.274 177.300 -0.005 0.000 1.740 23 P CA -0.193 62.898 63.100 -0.015 0.000 1.125 23 P CB 1.299 32.984 31.700 -0.024 0.000 1.747 24 G N 1.052 109.852 108.800 -0.000 0.000 1.985 24 G HA2 0.489 4.449 3.960 -0.000 0.000 0.303 24 G HA3 0.489 4.449 3.960 -0.000 0.000 0.303 24 G C -1.079 173.827 174.900 0.009 0.000 1.730 24 G CA -0.334 44.768 45.100 0.004 0.000 1.057 24 G HN 0.546 nan 8.290 nan 0.000 0.515 25 S N -0.249 115.460 115.700 0.015 0.000 2.843 25 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 25 S C 1.200 175.822 174.600 0.037 0.000 0.814 25 S CA 0.332 58.546 58.200 0.024 0.000 0.912 25 S CB 0.195 63.410 63.200 0.026 0.000 1.150 25 S HN 2.020 nan 8.310 nan 0.000 0.502 26 G N 0.935 109.757 108.800 0.037 0.000 2.547 26 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.221 26 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.221 26 G C 0.576 175.513 174.900 0.063 0.000 1.140 26 G CA 1.538 46.658 45.100 0.033 0.000 0.760 26 G HN 1.141 nan 8.290 nan 0.000 0.583 27 H N -1.159 117.907 119.070 -0.007 0.000 2.539 27 H HA 0.505 5.061 4.556 -0.000 0.000 0.332 27 H C 0.685 176.006 175.328 -0.012 0.000 1.031 27 H CA -0.205 55.838 56.048 -0.008 0.000 1.206 27 H CB 1.063 30.821 29.762 -0.007 0.000 1.446 27 H HN 0.363 nan 8.280 nan 0.000 0.496 28 G N 3.982 112.999 108.800 0.362 0.000 2.145 28 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.203 28 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.203 28 G C -1.191 173.756 174.900 0.077 0.000 1.096 28 G CA -0.749 44.433 45.100 0.137 0.000 1.282 28 G HN 0.455 nan 8.290 nan 0.000 0.474 29 K N 2.550 122.965 120.400 0.026 0.000 2.432 29 K HA 0.641 4.961 4.320 -0.000 0.000 0.226 29 K C 0.429 177.032 176.600 0.006 0.000 1.057 29 K CA 0.084 56.370 56.287 -0.003 0.000 1.034 29 K CB 1.060 33.536 32.500 -0.039 0.000 1.561 29 K HN 0.566 nan 8.250 nan 0.000 0.492 30 T N -0.353 114.210 114.554 0.015 0.000 3.225 30 T HA 0.257 4.607 4.350 -0.000 0.000 0.347 30 T C 1.775 176.480 174.700 0.008 0.000 1.254 30 T CA -0.159 61.948 62.100 0.013 0.000 0.950 30 T CB 0.178 69.053 68.868 0.012 0.000 1.873 30 T HN 0.410 nan 8.240 nan 0.000 0.563 31 A N 1.248 124.072 122.820 0.007 0.000 1.698 31 A HA -0.354 3.965 4.320 -0.000 0.000 0.315 31 A C 2.264 179.854 177.584 0.009 0.000 3.574 31 A CA 4.057 56.097 52.037 0.006 0.000 0.952 31 A CB -2.401 16.602 19.000 0.005 0.000 0.759 31 A HN 0.998 nan 8.150 nan 0.000 0.516 32 T N -3.393 111.168 114.554 0.012 0.000 2.995 32 T HA 0.223 4.573 4.350 -0.000 0.000 0.269 32 T C 0.804 175.517 174.700 0.020 0.000 1.091 32 T CA 1.257 63.368 62.100 0.018 0.000 1.128 32 T CB -0.169 68.714 68.868 0.025 0.000 0.891 32 T HN 1.309 nan 8.240 nan 0.000 0.492 33 R N 0.602 121.108 120.500 0.009 0.000 1.317 33 R HA -0.004 4.336 4.340 -0.000 0.000 0.418 33 R C 0.307 176.594 176.300 -0.022 0.000 1.296 33 R CA 0.535 56.633 56.100 -0.004 0.000 0.915 33 R CB -1.690 28.614 30.300 0.006 0.000 2.946 33 R HN 0.701 nan 8.270 nan 0.000 0.503 34 G N 4.811 113.565 108.800 -0.077 0.000 2.844 34 G HA2 0.072 4.032 3.960 -0.000 0.000 0.338 34 G HA3 0.072 4.032 3.960 -0.000 0.000 0.338 34 G C -0.183 174.554 174.900 -0.272 0.000 0.196 34 G CA 1.496 46.474 45.100 -0.204 0.000 1.215 34 G HN 1.110 nan 8.290 nan 0.000 0.383 35 H N -0.271 118.805 119.070 0.010 0.000 3.119 35 H HA -0.103 4.453 4.556 -0.000 0.000 0.178 35 H C 0.736 176.068 175.328 0.007 0.000 1.097 35 H CA 0.165 56.218 56.048 0.008 0.000 1.242 35 H CB -0.909 28.858 29.762 0.008 0.000 1.841 35 H HN 1.092 nan 8.280 nan 0.000 0.322 36 K N -1.634 118.858 120.400 0.153 0.000 1.501 36 K HA 0.032 4.352 4.320 -0.000 0.000 0.829 36 K C 0.729 177.361 176.600 0.053 0.000 2.218 36 K CA 1.192 57.524 56.287 0.075 0.000 1.473 36 K CB -1.549 30.992 32.500 0.069 0.000 2.755 36 K HN 1.619 nan 8.250 nan 0.000 0.179 37 G N -0.056 108.764 108.800 0.033 0.000 2.559 37 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.202 37 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.202 37 G C 0.283 175.192 174.900 0.015 0.000 0.992 37 G CA 0.663 45.777 45.100 0.024 0.000 0.764 37 G HN 0.715 nan 8.290 nan 0.000 0.525 38 Q N -0.975 118.833 119.800 0.013 0.000 2.345 38 Q HA 0.760 5.100 4.340 -0.000 0.000 0.176 38 Q C 0.026 176.029 176.000 0.005 0.000 0.723 38 Q CA -0.168 55.639 55.803 0.007 0.000 0.743 38 Q CB 0.927 29.667 28.738 0.004 0.000 1.260 38 Q HN 0.028 nan 8.270 nan 0.000 0.535 39 K N -0.632 119.769 120.400 0.003 0.000 2.880 39 K HA 0.099 4.419 4.320 -0.000 0.000 0.302 39 K C -1.423 175.176 176.600 -0.002 0.000 1.135 39 K CA 0.509 56.797 56.287 0.001 0.000 0.917 39 K CB 1.465 33.964 32.500 -0.001 0.000 1.387 39 K HN 0.492 nan 8.250 nan 0.000 0.380 40 S N 1.407 117.105 115.700 -0.003 0.000 3.777 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.296 40 S C -1.062 173.536 174.600 -0.003 0.000 1.173 40 S CA 0.777 58.973 58.200 -0.006 0.000 0.824 40 S CB -0.502 62.691 63.200 -0.012 0.000 0.932 40 S HN 0.438 nan 8.310 nan 0.000 0.571 41 R N 0.982 121.484 120.500 0.004 0.000 2.629 41 R HA 0.500 4.840 4.340 -0.000 0.000 0.275 41 R C 0.385 176.692 176.300 0.012 0.000 1.719 41 R CA 0.238 56.345 56.100 0.012 0.000 1.472 41 R CB 0.585 30.897 30.300 0.019 0.000 1.237 41 R HN 0.382 nan 8.270 nan 0.000 0.589 42 S N -1.744 113.962 115.700 0.009 0.000 2.961 42 S HA 0.144 4.614 4.470 -0.000 0.000 0.253 42 S C 1.110 175.714 174.600 0.007 0.000 1.029 42 S CA 0.310 58.515 58.200 0.007 0.000 1.087 42 S CB 0.905 64.107 63.200 0.003 0.000 0.932 42 S HN 0.457 nan 8.310 nan 0.000 0.418 43 G N 0.507 109.310 108.800 0.005 0.000 3.873 43 G HA2 0.578 4.538 3.960 -0.000 0.000 0.232 43 G HA3 0.578 4.538 3.960 -0.000 0.000 0.232 43 G C 0.377 175.280 174.900 0.006 0.000 1.097 43 G CA 0.331 45.434 45.100 0.005 0.000 0.889 43 G HN 1.360 nan 8.290 nan 0.000 0.532 44 G N -0.378 108.425 108.800 0.005 0.000 2.379 44 G HA2 0.183 4.143 3.960 -0.000 0.000 0.609 44 G HA3 0.183 4.143 3.960 -0.000 0.000 0.609 44 G C -0.612 174.287 174.900 -0.002 0.000 1.484 44 G CA -0.474 44.629 45.100 0.006 0.000 0.921 44 G HN 0.389 nan 8.290 nan 0.000 0.658 45 L N 0.133 121.356 121.223 0.000 0.000 2.867 45 L HA 0.633 4.973 4.340 -0.000 0.000 0.158 45 L C 2.107 178.971 176.870 -0.011 0.000 1.387 45 L CA -0.036 54.799 54.840 -0.008 0.000 1.696 45 L CB 0.511 42.568 42.059 -0.003 0.000 2.480 45 L HN 0.757 nan 8.230 nan 0.000 0.522 46 K N -1.737 118.656 120.400 -0.011 0.000 2.370 46 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 46 K C 0.233 176.889 176.600 0.093 0.000 1.070 46 K CA 0.363 56.639 56.287 -0.017 0.000 0.998 46 K CB 0.549 32.971 32.500 -0.130 0.000 0.911 46 K HN 0.552 nan 8.250 nan 0.000 0.533 47 D N -1.898 118.559 120.400 0.096 0.000 2.168 47 D HA 0.018 4.658 4.640 -0.000 0.000 0.062 47 D C -1.540 174.802 176.300 0.070 0.000 1.427 47 D CA 0.087 54.162 54.000 0.125 0.000 1.116 47 D CB -0.258 40.679 40.800 0.228 0.000 2.819 47 D HN -0.007 nan 8.370 nan 0.000 0.199 48 P HA 0.219 nan 4.420 nan 0.000 0.210 48 P C 0.738 178.081 177.300 0.073 0.000 1.173 48 P CA 0.531 63.681 63.100 0.083 0.000 0.898 48 P CB 1.273 33.002 31.700 0.048 0.000 0.758 49 R N -0.201 120.319 120.500 0.033 0.000 3.788 49 R HA -0.292 4.048 4.340 -0.000 0.000 0.437 49 R C 2.285 178.580 176.300 -0.008 0.000 0.259 49 R CA 2.862 58.964 56.100 0.004 0.000 1.341 49 R CB -1.735 28.558 30.300 -0.011 0.000 0.893 49 R HN 0.370 nan 8.270 nan 0.000 0.578 50 R N 0.508 120.975 120.500 -0.055 0.000 2.080 50 R HA 0.091 4.431 4.340 -0.000 0.000 0.222 50 R C 1.094 177.373 176.300 -0.035 0.000 1.107 50 R CA 0.732 56.768 56.100 -0.107 0.000 0.980 50 R CB -0.349 29.794 30.300 -0.262 0.000 0.879 50 R HN 0.081 nan 8.270 nan 0.000 0.439 51 F N 2.340 122.288 119.950 -0.003 0.000 2.472 51 F HA 0.099 4.626 4.527 -0.000 0.000 0.312 51 F C 0.700 176.498 175.800 -0.004 0.000 1.256 51 F CA 0.109 58.107 58.000 -0.004 0.000 1.275 51 F CB 0.109 39.107 39.000 -0.004 0.000 1.228 51 F HN 0.116 nan 8.300 nan 0.000 0.567 52 E N -0.412 119.974 120.200 0.311 0.000 8.683 52 E HA -0.058 4.292 4.350 -0.000 0.000 0.467 52 E C 0.557 177.198 176.600 0.068 0.000 1.143 52 E CA 1.283 57.748 56.400 0.107 0.000 1.985 52 E CB -1.260 28.466 29.700 0.043 0.000 1.008 52 E HN 0.914 nan 8.360 nan 0.000 0.308 53 G N -0.482 108.335 108.800 0.028 0.000 3.465 53 G HA2 0.256 4.215 3.960 -0.000 0.000 0.196 53 G HA3 0.256 4.215 3.960 -0.000 0.000 0.196 53 G C 0.926 175.828 174.900 0.003 0.000 1.170 53 G CA 0.792 45.901 45.100 0.016 0.000 0.887 53 G HN 1.792 nan 8.290 nan 0.000 0.444 54 G N 0.110 108.917 108.800 0.010 0.000 2.163 54 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 54 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 54 G C 0.576 175.485 174.900 0.014 0.000 0.991 54 G CA 1.358 46.456 45.100 -0.004 0.000 0.653 54 G HN 0.923 nan 8.290 nan 0.000 0.518 55 R N 0.157 120.672 120.500 0.026 0.000 2.271 55 R HA 0.600 4.940 4.340 -0.000 0.000 0.175 55 R C 0.464 176.787 176.300 0.038 0.000 1.055 55 R CA 0.457 56.572 56.100 0.026 0.000 1.336 55 R CB -0.103 30.210 30.300 0.022 0.000 1.733 55 R HN 0.163 nan 8.270 nan 0.000 0.565 56 S N 0.715 116.435 115.700 0.034 0.000 2.449 56 S HA 0.116 4.586 4.470 -0.000 0.000 0.237 56 S C 0.183 174.805 174.600 0.036 0.000 1.214 56 S CA 0.146 58.367 58.200 0.035 0.000 1.226 56 S CB 0.134 63.348 63.200 0.023 0.000 0.904 56 S HN 0.828 nan 8.310 nan 0.000 0.490 57 T N -0.132 114.453 114.554 0.053 0.000 13.512 57 T HA -0.347 4.003 4.350 -0.000 0.000 0.419 57 T C 0.627 175.341 174.700 0.024 0.000 1.441 57 T CA 2.044 64.172 62.100 0.046 0.000 2.352 57 T CB -1.457 67.428 68.868 0.029 0.000 2.794 57 T HN 0.558 nan 8.240 nan 0.000 0.542 58 T N 0.563 115.124 114.554 0.011 0.000 5.347 58 T HA 0.281 4.631 4.350 -0.000 0.000 0.155 58 T C -0.122 174.575 174.700 -0.005 0.000 0.663 58 T CA 0.292 62.394 62.100 0.004 0.000 0.462 58 T CB -0.829 68.040 68.868 0.002 0.000 0.558 58 T HN 0.862 nan 8.240 nan 0.000 0.230 59 L N 0.621 121.842 121.223 -0.004 0.000 3.066 59 L HA 0.525 4.865 4.340 -0.000 0.000 0.265 59 L C 1.574 178.442 176.870 -0.004 0.000 1.232 59 L CA -0.216 54.617 54.840 -0.011 0.000 1.031 59 L CB -0.139 41.911 42.059 -0.015 0.000 1.379 59 L HN 0.329 nan 8.230 nan 0.000 0.563 60 M N -0.115 119.485 119.600 -0.000 0.000 2.248 60 M HA 0.072 4.552 4.480 -0.000 0.000 0.265 60 M C 0.492 176.791 176.300 -0.001 0.000 1.079 60 M CA 0.375 55.676 55.300 0.002 0.000 1.150 60 M CB -0.117 32.485 32.600 0.004 0.000 1.366 60 M HN 0.309 nan 8.290 nan 0.000 0.433 61 R N 2.803 123.301 120.500 -0.003 0.000 2.585 61 R HA 0.254 4.594 4.340 -0.000 0.000 0.275 61 R C -0.212 176.085 176.300 -0.005 0.000 1.018 61 R CA 0.102 56.200 56.100 -0.004 0.000 1.072 61 R CB -0.948 29.349 30.300 -0.005 0.000 0.953 61 R HN 0.369 nan 8.270 nan 0.000 0.419 62 L N -0.006 121.214 121.223 -0.004 0.000 2.365 62 L HA 0.751 5.091 4.340 -0.000 0.000 0.267 62 L C -1.666 175.201 176.870 -0.006 0.000 1.033 62 L CA -2.157 52.680 54.840 -0.005 0.000 0.802 62 L CB 1.199 43.257 42.059 -0.003 0.000 1.267 62 L HN 0.556 nan 8.230 nan 0.000 0.457 63 P HA 0.160 nan 4.420 nan 0.000 0.226 63 P C -0.321 176.976 177.300 -0.004 0.000 1.832 63 P CA -0.384 62.712 63.100 -0.006 0.000 1.092 63 P CB 0.823 32.518 31.700 -0.008 0.000 1.873 64 K N 2.726 123.123 120.400 -0.004 0.000 2.525 64 K HA -0.056 4.264 4.320 -0.000 0.000 0.192 64 K C 0.883 177.481 176.600 -0.002 0.000 1.029 64 K CA 0.083 56.368 56.287 -0.002 0.000 1.029 64 K CB 0.052 32.551 32.500 -0.002 0.000 0.814 64 K HN 0.203 nan 8.250 nan 0.000 0.503 65 R N 1.449 121.947 120.500 -0.004 0.000 4.739 65 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 65 R C 0.238 176.536 176.300 -0.004 0.000 2.125 65 R CA -0.041 56.056 56.100 -0.004 0.000 1.743 65 R CB -0.721 29.576 30.300 -0.005 0.000 1.271 65 R HN 0.219 nan 8.270 nan 0.000 0.746 66 G N 0.737 109.536 108.800 -0.003 0.000 2.750 66 G HA2 0.087 4.047 3.960 -0.000 0.000 0.250 66 G HA3 0.087 4.047 3.960 -0.000 0.000 0.250 66 G C 0.023 174.922 174.900 -0.002 0.000 1.230 66 G CA -0.180 44.919 45.100 -0.003 0.000 0.883 66 G HN 0.650 nan 8.290 nan 0.000 0.573 67 M N -0.990 118.609 119.600 -0.002 0.000 3.724 67 M HA -0.164 4.316 4.480 -0.000 0.000 0.163 67 M C 0.371 176.669 176.300 -0.004 0.000 1.462 67 M CA 0.491 55.790 55.300 -0.002 0.000 0.994 67 M CB -1.085 31.514 32.600 -0.001 0.000 1.317 67 M HN 0.679 nan 8.290 nan 0.000 0.455 68 Q N 1.677 121.474 119.800 -0.005 0.000 2.171 68 Q HA 0.560 4.899 4.340 -0.000 0.000 0.218 68 Q C 0.610 176.605 176.000 -0.008 0.000 0.822 68 Q CA 0.110 55.909 55.803 -0.007 0.000 0.987 68 Q CB 1.514 30.247 28.738 -0.008 0.000 1.144 68 Q HN 1.099 nan 8.270 nan 0.000 0.494 69 G N 1.328 110.124 108.800 -0.007 0.000 3.363 69 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.685 69 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.685 69 G C -0.961 173.934 174.900 -0.007 0.000 1.199 69 G CA -0.858 44.237 45.100 -0.008 0.000 0.946 69 G HN 0.035 nan 8.290 nan 0.000 0.558 70 Q N 0.060 119.856 119.800 -0.007 0.000 2.226 70 Q HA 0.687 5.027 4.340 -0.000 0.000 0.171 70 Q C 1.776 177.771 176.000 -0.008 0.000 1.077 70 Q CA 0.551 56.350 55.803 -0.007 0.000 1.135 70 Q CB 0.945 29.680 28.738 -0.006 0.000 1.413 70 Q HN 1.257 nan 8.270 nan 0.000 0.589 71 V N -0.099 119.811 119.914 -0.007 0.000 2.500 71 V HA 0.050 4.170 4.120 -0.000 0.000 0.243 71 V C -1.180 174.908 176.094 -0.009 0.000 1.039 71 V CA 0.643 62.938 62.300 -0.008 0.000 1.053 71 V CB -1.008 30.811 31.823 -0.007 0.000 0.695 71 V HN 0.768 nan 8.190 nan 0.000 0.463 72 P HA 0.255 nan 4.420 nan 0.000 0.228 72 P C 0.524 177.816 177.300 -0.014 0.000 1.151 72 P CA 1.348 64.441 63.100 -0.012 0.000 0.770 72 P CB -0.326 31.367 31.700 -0.011 0.000 0.786 73 G N 0.002 108.794 108.800 -0.014 0.000 2.409 73 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.421 73 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.421 73 G C -0.982 173.908 174.900 -0.018 0.000 1.259 73 G CA -0.535 44.555 45.100 -0.016 0.000 1.011 73 G HN 0.359 nan 8.290 nan 0.000 0.497 74 E N -0.828 119.359 120.200 -0.021 0.000 2.408 74 E HA 0.461 4.811 4.350 -0.000 0.000 0.259 74 E C -0.344 176.240 176.600 -0.026 0.000 1.110 74 E CA -0.489 55.898 56.400 -0.023 0.000 0.929 74 E CB 0.924 30.608 29.700 -0.026 0.000 0.971 74 E HN 0.408 nan 8.360 nan 0.000 0.438 75 I N 1.883 122.438 120.570 -0.024 0.000 2.371 75 I HA 0.054 4.223 4.170 -0.000 0.000 0.290 75 I C 0.162 176.256 176.117 -0.038 0.000 1.028 75 I CA -0.490 60.795 61.300 -0.026 0.000 1.345 75 I CB 0.995 38.986 38.000 -0.016 0.000 1.407 75 I HN 0.457 nan 8.210 nan 0.000 0.501 76 K N 7.469 127.842 120.400 -0.045 0.000 2.315 76 K HA 0.137 4.457 4.320 -0.000 0.000 0.281 76 K C -0.287 176.277 176.600 -0.060 0.000 1.086 76 K CA 0.239 56.486 56.287 -0.066 0.000 1.042 76 K CB -0.091 32.370 32.500 -0.065 0.000 0.949 76 K HN 0.640 nan 8.250 nan 0.000 0.450 77 R N 3.544 124.001 120.500 -0.072 0.000 2.698 77 R HA 0.534 4.874 4.340 -0.000 0.000 0.275 77 R C -2.579 173.672 176.300 -0.081 0.000 1.001 77 R CA -1.701 54.368 56.100 -0.052 0.000 0.896 77 R CB 0.790 31.079 30.300 -0.019 0.000 1.218 77 R HN 0.268 nan 8.270 nan 0.000 0.462 78 P HA 0.050 nan 4.420 nan 0.000 0.262 78 P C -1.157 176.038 177.300 -0.174 0.000 1.199 78 P CA -0.051 63.010 63.100 -0.066 0.000 0.763 78 P CB 0.511 32.184 31.700 -0.044 0.000 0.790 79 R N 2.440 122.853 120.500 -0.144 0.000 2.532 79 R HA 0.570 4.910 4.340 -0.000 0.000 0.295 79 R C -0.799 175.332 176.300 -0.281 0.000 0.968 79 R CA -0.873 55.137 56.100 -0.149 0.000 0.916 79 R CB 0.661 30.930 30.300 -0.051 0.000 1.124 79 R HN 0.277 nan 8.270 nan 0.000 0.463 80 Y N 0.916 121.229 120.300 0.021 0.000 2.330 80 Y HA 0.198 4.748 4.550 -0.000 0.000 0.336 80 Y C 0.053 175.951 175.900 -0.004 0.000 1.036 80 Y CA -0.702 57.392 58.100 -0.010 0.000 1.125 80 Y CB 2.045 40.496 38.460 -0.016 0.000 1.194 80 Y HN 0.590 nan 8.280 nan 0.000 0.469 81 Q N 2.461 122.336 119.800 0.126 0.000 2.372 81 Q HA 0.540 4.880 4.340 -0.000 0.000 0.259 81 Q C -0.263 175.780 176.000 0.072 0.000 0.993 81 Q CA -0.490 55.359 55.803 0.078 0.000 0.854 81 Q CB 1.119 29.886 28.738 0.047 0.000 1.231 81 Q HN 0.862 nan 8.270 nan 0.000 0.462 82 G N 1.872 110.707 108.800 0.059 0.000 2.415 82 G HA2 0.494 4.454 3.960 -0.000 0.000 0.269 82 G HA3 0.494 4.454 3.960 -0.000 0.000 0.269 82 G C -1.302 173.615 174.900 0.029 0.000 1.209 82 G CA -0.375 44.745 45.100 0.035 0.000 0.835 82 G HN 0.663 nan 8.290 nan 0.000 0.534 83 V N 2.754 122.681 119.914 0.021 0.000 2.612 83 V HA 0.370 4.490 4.120 -0.000 0.000 0.301 83 V C -0.319 175.792 176.094 0.029 0.000 1.059 83 V CA -1.154 61.165 62.300 0.032 0.000 0.886 83 V CB 1.270 33.120 31.823 0.045 0.000 1.007 83 V HN 0.856 nan 8.190 nan 0.000 0.426 84 N N 5.480 124.200 118.700 0.033 0.000 2.518 84 N HA 0.257 4.997 4.740 -0.000 0.000 0.266 84 N C 1.331 176.861 175.510 0.033 0.000 1.196 84 N CA -0.083 52.985 53.050 0.031 0.000 0.947 84 N CB 1.407 39.911 38.487 0.028 0.000 1.098 84 N HN 0.794 nan 8.380 nan 0.000 0.450 85 L N 0.980 122.219 121.223 0.027 0.000 2.450 85 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 85 L C 2.159 179.032 176.870 0.005 0.000 1.149 85 L CA 1.082 55.929 54.840 0.012 0.000 0.816 85 L CB -0.454 41.613 42.059 0.014 0.000 0.932 85 L HN 0.579 nan 8.230 nan 0.000 0.449 86 K N 0.745 121.156 120.400 0.018 0.000 2.147 86 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 86 K C 1.447 178.067 176.600 0.033 0.000 1.049 86 K CA 1.755 58.054 56.287 0.020 0.000 0.936 86 K CB 0.018 32.531 32.500 0.022 0.000 0.722 86 K HN 0.437 nan 8.250 nan 0.000 0.446 87 D N 0.347 120.778 120.400 0.051 0.000 2.213 87 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 87 D C 1.883 178.267 176.300 0.139 0.000 0.961 87 D CA 0.575 54.631 54.000 0.093 0.000 0.853 87 D CB 0.120 40.981 40.800 0.101 0.000 0.967 87 D HN 0.111 nan 8.370 nan 0.000 0.496 88 L N 1.622 122.878 121.223 0.055 0.000 2.079 88 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 88 L C 2.465 179.182 176.870 -0.254 0.000 1.081 88 L CA 0.991 55.743 54.840 -0.147 0.000 0.752 88 L CB -1.043 40.887 42.059 -0.216 0.000 0.896 88 L HN -0.060 nan 8.230 nan 0.000 0.433 89 A N -0.601 122.162 122.820 -0.096 0.000 2.214 89 A HA -0.298 4.022 4.320 -0.000 0.000 0.221 89 A C 2.466 180.042 177.584 -0.014 0.000 1.167 89 A CA 1.861 53.858 52.037 -0.067 0.000 0.670 89 A CB -0.736 18.253 19.000 -0.019 0.000 0.797 89 A HN 0.459 nan 8.150 nan 0.000 0.477 90 R N -0.298 120.253 120.500 0.085 0.000 2.078 90 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 90 R C 0.530 176.978 176.300 0.247 0.000 1.149 90 R CA 1.422 57.650 56.100 0.213 0.000 0.916 90 R CB -0.507 30.010 30.300 0.361 0.000 0.821 90 R HN 0.512 nan 8.270 nan 0.000 0.434 91 F N 1.099 121.055 119.950 0.009 0.000 2.389 91 F HA 0.459 4.986 4.527 -0.000 0.000 0.337 91 F C -0.411 175.395 175.800 0.009 0.000 1.112 91 F CA -1.681 56.324 58.000 0.008 0.000 1.192 91 F CB 0.391 39.396 39.000 0.008 0.000 1.185 91 F HN 0.103 nan 8.300 nan 0.000 0.552 92 E N 1.069 121.317 120.200 0.080 0.000 2.199 92 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 92 E C 0.102 176.719 176.600 0.028 0.000 0.899 92 E CA -0.335 56.059 56.400 -0.009 0.000 0.772 92 E CB 1.514 31.217 29.700 0.004 0.000 1.155 92 E HN 1.085 nan 8.360 nan 0.000 0.408 93 G N 3.572 112.369 108.800 -0.006 0.000 2.181 93 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.098 93 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.098 93 G C -1.132 173.774 174.900 0.010 0.000 1.237 93 G CA -0.375 44.737 45.100 0.020 0.000 1.238 93 G HN 0.566 nan 8.290 nan 0.000 0.468 94 E N 0.527 120.751 120.200 0.040 0.000 2.114 94 E HA 0.513 4.863 4.350 -0.000 0.000 0.266 94 E C -0.060 176.586 176.600 0.076 0.000 0.896 94 E CA -0.731 55.692 56.400 0.038 0.000 0.750 94 E CB 1.422 31.143 29.700 0.035 0.000 1.121 94 E HN 1.013 nan 8.360 nan 0.000 0.413 95 V N 2.339 122.286 119.914 0.056 0.000 2.432 95 V HA 0.666 4.786 4.120 -0.000 0.000 0.275 95 V C -0.181 175.971 176.094 0.097 0.000 1.043 95 V CA -0.199 62.177 62.300 0.126 0.000 0.925 95 V CB 0.927 32.771 31.823 0.034 0.000 0.985 95 V HN 0.675 nan 8.190 nan 0.000 0.466 96 T N 2.650 117.269 114.554 0.109 0.000 2.900 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 96 T C -3.174 171.556 174.700 0.049 0.000 1.044 96 T CA -2.323 59.809 62.100 0.053 0.000 0.995 96 T CB 1.882 70.770 68.868 0.034 0.000 1.072 96 T HN 0.537 nan 8.240 nan 0.000 0.473 97 P HA 0.253 nan 4.420 nan 0.000 0.263 97 P C 0.203 177.525 177.300 0.037 0.000 1.247 97 P CA 0.498 63.618 63.100 0.033 0.000 0.876 97 P CB -0.023 31.700 31.700 0.037 0.000 0.928 98 E N 1.509 121.730 120.200 0.035 0.000 3.026 98 E HA -0.122 4.228 4.350 -0.000 0.000 0.271 98 E C 0.284 176.891 176.600 0.012 0.000 0.499 98 E CA -0.026 56.388 56.400 0.023 0.000 1.976 98 E CB -2.189 27.524 29.700 0.021 0.000 2.815 98 E HN 0.252 nan 8.360 nan 0.000 0.619 99 L N 0.761 121.998 121.223 0.023 0.000 2.341 99 L HA 0.201 4.541 4.340 -0.000 0.000 0.214 99 L C 1.299 178.150 176.870 -0.032 0.000 1.115 99 L CA 0.622 55.466 54.840 0.006 0.000 0.820 99 L CB 0.027 42.120 42.059 0.057 0.000 0.944 99 L HN 0.253 nan 8.230 nan 0.000 0.452 100 L N -0.805 120.426 121.223 0.015 0.000 2.068 100 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 100 L C 2.807 179.662 176.870 -0.025 0.000 1.076 100 L CA 1.806 56.647 54.840 0.002 0.000 0.753 100 L CB -1.732 40.371 42.059 0.074 0.000 0.910 100 L HN 0.306 nan 8.230 nan 0.000 0.439 101 V N -0.393 119.519 119.914 -0.004 0.000 2.282 101 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 101 V C 2.184 178.262 176.094 -0.027 0.000 1.057 101 V CA 1.608 63.904 62.300 -0.007 0.000 1.032 101 V CB -0.931 30.895 31.823 0.005 0.000 0.645 101 V HN 0.398 nan 8.190 nan 0.000 0.447 102 R N 0.750 121.228 120.500 -0.037 0.000 4.160 102 R HA 0.429 4.769 4.340 -0.000 0.000 0.216 102 R C 0.494 176.742 176.300 -0.086 0.000 2.009 102 R CA 0.709 56.779 56.100 -0.050 0.000 1.664 102 R CB -0.561 29.713 30.300 -0.044 0.000 1.216 102 R HN 0.831 nan 8.270 nan 0.000 0.648 103 A N -1.780 120.987 122.820 -0.088 0.000 3.371 103 A HA 0.142 4.462 4.320 -0.000 0.000 0.114 103 A C 0.830 178.362 177.584 -0.087 0.000 1.346 103 A CA -0.101 51.865 52.037 -0.119 0.000 1.555 103 A CB -0.986 17.874 19.000 -0.234 0.000 1.387 103 A HN 0.416 nan 8.150 nan 0.000 0.615 104 G N 0.530 109.269 108.800 -0.101 0.000 2.519 104 G HA2 0.394 4.354 3.960 -0.000 0.000 0.161 104 G HA3 0.394 4.354 3.960 -0.000 0.000 0.161 104 G C 0.591 175.487 174.900 -0.006 0.000 1.671 104 G CA 0.840 45.919 45.100 -0.034 0.000 1.028 104 G HN 0.725 nan 8.290 nan 0.000 0.486 105 L N -1.490 119.745 121.223 0.021 0.000 2.540 105 L HA 0.542 4.882 4.340 -0.000 0.000 0.215 105 L C 1.294 178.176 176.870 0.021 0.000 1.204 105 L CA 0.181 55.035 54.840 0.023 0.000 0.841 105 L CB 0.048 42.127 42.059 0.035 0.000 1.420 105 L HN 0.543 nan 8.230 nan 0.000 0.519 106 L N -1.458 119.779 121.223 0.024 0.000 4.702 106 L HA -0.275 4.065 4.340 -0.000 0.000 0.053 106 L C -0.250 176.632 176.870 0.021 0.000 3.887 106 L CA 1.872 56.727 54.840 0.025 0.000 0.929 106 L CB -1.100 40.976 42.059 0.028 0.000 3.359 106 L HN 0.944 nan 8.230 nan 0.000 1.070 107 K N 0.528 120.938 120.400 0.017 0.000 5.587 107 K HA -0.289 4.031 4.320 -0.000 0.000 0.436 107 K C 0.366 176.981 176.600 0.024 0.000 1.020 107 K CA 1.099 57.395 56.287 0.015 0.000 1.212 107 K CB -1.226 31.278 32.500 0.006 0.000 1.905 107 K HN 0.607 nan 8.250 nan 0.000 0.351 108 K N 0.166 120.588 120.400 0.037 0.000 3.385 108 K HA -0.259 4.061 4.320 -0.000 0.000 0.311 108 K C 1.416 178.064 176.600 0.081 0.000 1.225 108 K CA 1.927 58.251 56.287 0.063 0.000 0.975 108 K CB -1.721 30.802 32.500 0.039 0.000 1.256 108 K HN 0.903 nan 8.250 nan 0.000 0.418 109 G N -0.472 108.361 108.800 0.055 0.000 2.843 109 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.205 109 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.205 109 G C 0.059 175.023 174.900 0.106 0.000 1.160 109 G CA 0.592 45.723 45.100 0.052 0.000 0.819 109 G HN 0.346 nan 8.290 nan 0.000 0.516 110 Y N -1.578 118.663 120.300 -0.098 0.000 2.498 110 Y HA -0.270 4.280 4.550 -0.000 0.000 0.167 110 Y C 0.927 176.695 175.900 -0.222 0.000 1.693 110 Y CA -0.207 57.791 58.100 -0.170 0.000 1.425 110 Y CB -0.430 37.901 38.460 -0.215 0.000 2.070 110 Y HN 0.477 nan 8.280 nan 0.000 0.253 111 R N 0.559 120.590 120.500 -0.782 0.000 3.463 111 R HA -0.092 4.248 4.340 -0.000 0.000 0.150 111 R C -0.253 175.945 176.300 -0.171 0.000 0.738 111 R CA 0.894 56.469 56.100 -0.875 0.000 0.847 111 R CB -0.302 29.360 30.300 -1.064 0.000 1.077 111 R HN 0.459 nan 8.270 nan 0.000 0.301 112 L N 3.712 125.039 121.223 0.173 0.000 2.275 112 L HA 0.308 4.648 4.340 -0.000 0.000 0.288 112 L C -0.268 176.671 176.870 0.116 0.000 1.046 112 L CA -0.250 54.683 54.840 0.156 0.000 0.805 112 L CB 1.255 43.380 42.059 0.110 0.000 1.193 112 L HN 0.636 nan 8.230 nan 0.000 0.426 113 K N 6.289 126.710 120.400 0.036 0.000 2.530 113 K HA 0.253 4.573 4.320 -0.000 0.000 0.230 113 K C -0.580 175.936 176.600 -0.141 0.000 1.002 113 K CA -0.723 55.507 56.287 -0.094 0.000 1.014 113 K CB 0.841 33.311 32.500 -0.051 0.000 1.286 113 K HN 0.596 nan 8.250 nan 0.000 0.480 114 I N 6.340 126.737 120.570 -0.288 0.000 2.581 114 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 114 I C -0.893 175.202 176.117 -0.037 0.000 1.129 114 I CA 0.267 61.477 61.300 -0.150 0.000 1.397 114 I CB -0.005 37.906 38.000 -0.149 0.000 1.399 114 I HN 0.640 nan 8.210 nan 0.000 0.537 115 L N 5.641 126.871 121.223 0.013 0.000 2.332 115 L HA 1.168 5.508 4.340 -0.000 0.000 0.242 115 L C -0.049 176.844 176.870 0.039 0.000 1.127 115 L CA -0.603 54.261 54.840 0.041 0.000 0.948 115 L CB 1.392 43.461 42.059 0.016 0.000 1.553 115 L HN 0.923 nan 8.230 nan 0.000 0.419 116 G N -0.334 108.486 108.800 0.033 0.000 2.340 116 G HA2 0.129 4.089 3.960 -0.000 0.000 0.527 116 G HA3 0.129 4.089 3.960 -0.000 0.000 0.527 116 G C -1.810 173.104 174.900 0.023 0.000 1.381 116 G CA -0.696 44.420 45.100 0.027 0.000 1.001 116 G HN 0.828 nan 8.290 nan 0.000 0.626 117 E N -0.730 119.481 120.200 0.019 0.000 2.239 117 E HA 0.666 5.016 4.350 -0.000 0.000 0.261 117 E C 0.467 177.075 176.600 0.013 0.000 1.016 117 E CA 0.061 56.470 56.400 0.014 0.000 0.882 117 E CB 1.813 31.520 29.700 0.013 0.000 1.190 117 E HN 2.154 nan 8.360 nan 0.000 0.415 118 G N 1.237 110.043 108.800 0.009 0.000 2.663 118 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 118 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 118 G C -0.774 174.127 174.900 0.002 0.000 1.246 118 G CA -0.942 44.161 45.100 0.006 0.000 0.795 118 G HN 0.379 nan 8.290 nan 0.000 0.627 119 E N 0.063 120.262 120.200 -0.002 0.000 2.413 119 E HA 0.492 4.842 4.350 -0.000 0.000 0.263 119 E C 1.064 177.657 176.600 -0.012 0.000 1.015 119 E CA 0.512 56.908 56.400 -0.007 0.000 0.916 119 E CB 0.911 30.606 29.700 -0.008 0.000 0.947 119 E HN 1.245 nan 8.360 nan 0.000 0.440 120 A N 3.014 125.826 122.820 -0.015 0.000 2.250 120 A HA 0.503 4.823 4.320 -0.000 0.000 0.283 120 A C 0.069 177.633 177.584 -0.032 0.000 1.206 120 A CA -0.249 51.776 52.037 -0.021 0.000 0.840 120 A CB 0.631 19.620 19.000 -0.018 0.000 1.220 120 A HN 0.499 nan 8.150 nan 0.000 0.505 121 K N -0.384 119.990 120.400 -0.044 0.000 2.498 121 K HA 0.401 4.721 4.320 -0.000 0.000 0.254 121 K C -2.883 173.687 176.600 -0.050 0.000 0.933 121 K CA -1.713 54.543 56.287 -0.051 0.000 0.806 121 K CB 2.197 34.654 32.500 -0.072 0.000 1.301 121 K HN 0.241 nan 8.250 nan 0.000 0.432 122 P HA -0.023 nan 4.420 nan 0.000 0.248 122 P C -1.510 175.766 177.300 -0.040 0.000 1.550 122 P CA 0.153 63.230 63.100 -0.037 0.000 1.252 122 P CB -0.262 31.421 31.700 -0.029 0.000 1.869 123 L N -0.877 120.319 121.223 -0.044 0.000 2.612 123 L HA 0.600 4.940 4.340 -0.000 0.000 0.256 123 L C -0.897 175.954 176.870 -0.032 0.000 0.949 123 L CA -1.239 53.576 54.840 -0.043 0.000 0.867 123 L CB 1.220 43.238 42.059 -0.068 0.000 1.417 123 L HN -0.365 nan 8.230 nan 0.000 0.414 124 K N 1.763 122.152 120.400 -0.018 0.000 2.339 124 K HA 0.559 4.879 4.320 -0.000 0.000 0.286 124 K C -0.535 176.076 176.600 0.019 0.000 1.050 124 K CA -0.177 56.109 56.287 -0.001 0.000 0.956 124 K CB 1.553 34.054 32.500 0.002 0.000 0.990 124 K HN 0.782 nan 8.250 nan 0.000 0.475 125 V N 2.746 122.696 119.914 0.061 0.000 2.407 125 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 125 V C -0.412 175.798 176.094 0.193 0.000 1.018 125 V CA -0.809 61.557 62.300 0.109 0.000 0.842 125 V CB 1.717 33.623 31.823 0.139 0.000 0.996 125 V HN 0.345 nan 8.190 nan 0.000 0.426 126 V N 5.820 125.794 119.914 0.100 0.000 2.743 126 V HA 0.997 5.117 4.120 -0.000 0.000 0.301 126 V C 0.750 176.811 176.094 -0.056 0.000 1.057 126 V CA 0.630 62.967 62.300 0.062 0.000 1.006 126 V CB 1.045 32.864 31.823 -0.006 0.000 1.024 126 V HN 1.574 nan 8.190 nan 0.000 0.473 127 A N 1.811 124.534 122.820 -0.161 0.000 2.438 127 A HA 0.565 4.885 4.320 -0.000 0.000 0.301 127 A C -0.067 177.268 177.584 -0.415 0.000 1.101 127 A CA -0.444 51.368 52.037 -0.376 0.000 0.621 127 A CB 0.717 19.303 19.000 -0.690 0.000 1.350 127 A HN 0.817 nan 8.150 nan 0.000 0.496 128 H N -0.391 118.602 119.070 -0.128 0.000 2.740 128 H HA 0.569 5.125 4.556 -0.000 0.000 0.265 128 H C 0.517 175.844 175.328 -0.002 0.000 0.978 128 H CA 1.083 57.136 56.048 0.008 0.000 1.198 128 H CB 1.026 30.853 29.762 0.107 0.000 1.467 128 H HN 1.144 nan 8.280 nan 0.000 0.511 129 A N 0.573 123.332 122.820 -0.102 0.000 2.590 129 A HA 0.512 4.832 4.320 -0.000 0.000 0.294 129 A C -1.953 175.415 177.584 -0.360 0.000 1.046 129 A CA -0.643 51.315 52.037 -0.132 0.000 0.684 129 A CB 0.708 19.570 19.000 -0.229 0.000 1.279 129 A HN 0.056 nan 8.150 nan 0.000 0.415 130 F N 0.771 120.695 119.950 -0.043 0.000 2.588 130 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 130 F C 0.939 176.711 175.800 -0.047 0.000 1.069 130 F CA -0.227 57.753 58.000 -0.034 0.000 0.931 130 F CB 2.490 41.474 39.000 -0.027 0.000 1.260 130 F HN 0.712 nan 8.300 nan 0.000 0.465 131 S N 0.811 116.602 115.700 0.151 0.000 2.632 131 S HA 0.365 4.835 4.470 -0.000 0.000 0.271 131 S C 0.757 175.399 174.600 0.069 0.000 1.260 131 S CA -0.795 57.445 58.200 0.068 0.000 1.010 131 S CB 1.556 64.779 63.200 0.039 0.000 0.965 131 S HN 0.726 nan 8.310 nan 0.000 0.534 132 K N 1.225 121.644 120.400 0.033 0.000 2.001 132 K HA -0.144 4.176 4.320 -0.000 0.000 0.214 132 K C 2.445 179.054 176.600 0.015 0.000 1.050 132 K CA 1.659 57.956 56.287 0.016 0.000 0.934 132 K CB -0.876 31.628 32.500 0.005 0.000 0.718 132 K HN 0.637 nan 8.250 nan 0.000 0.443 133 S N 0.532 116.241 115.700 0.016 0.000 2.368 133 S HA -0.263 4.207 4.470 -0.000 0.000 0.226 133 S C 2.096 176.708 174.600 0.019 0.000 1.044 133 S CA 1.726 59.933 58.200 0.013 0.000 1.062 133 S CB -0.318 62.890 63.200 0.013 0.000 0.931 133 S HN 0.433 nan 8.310 nan 0.000 0.440 134 A N 1.841 124.686 122.820 0.042 0.000 1.873 134 A HA 0.042 4.362 4.320 -0.000 0.000 0.215 134 A C 2.189 179.796 177.584 0.039 0.000 1.186 134 A CA 1.483 53.556 52.037 0.059 0.000 0.616 134 A CB -0.982 18.084 19.000 0.110 0.000 0.823 134 A HN 0.547 nan 8.150 nan 0.000 0.442 135 L N 0.384 121.625 121.223 0.030 0.000 2.089 135 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 135 L C 2.307 179.130 176.870 -0.078 0.000 1.079 135 L CA 2.375 57.167 54.840 -0.081 0.000 0.758 135 L CB -1.134 40.871 42.059 -0.090 0.000 0.891 135 L HN 0.505 nan 8.230 nan 0.000 0.433 136 E N -0.021 120.156 120.200 -0.039 0.000 2.031 136 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 136 E C 2.034 178.614 176.600 -0.033 0.000 0.994 136 E CA 1.226 57.605 56.400 -0.035 0.000 0.800 136 E CB -0.216 29.472 29.700 -0.020 0.000 0.752 136 E HN 0.558 nan 8.360 nan 0.000 0.447 137 K N 0.389 120.777 120.400 -0.020 0.000 2.209 137 K HA -0.114 4.206 4.320 -0.000 0.000 0.204 137 K C 2.081 178.665 176.600 -0.026 0.000 1.048 137 K CA 0.522 56.799 56.287 -0.017 0.000 0.940 137 K CB -0.046 32.451 32.500 -0.004 0.000 0.729 137 K HN -0.010 nan 8.250 nan 0.000 0.451 138 L N 1.382 122.583 121.223 -0.038 0.000 2.375 138 L HA -0.012 4.328 4.340 -0.000 0.000 0.215 138 L C 2.121 178.948 176.870 -0.072 0.000 1.108 138 L CA 1.295 56.103 54.840 -0.053 0.000 0.830 138 L CB -0.153 41.866 42.059 -0.067 0.000 0.959 138 L HN -0.030 nan 8.230 nan 0.000 0.457 139 K N 0.463 120.816 120.400 -0.078 0.000 2.160 139 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 139 K C 0.986 177.553 176.600 -0.055 0.000 1.047 139 K CA 1.131 57.373 56.287 -0.075 0.000 0.930 139 K CB -0.175 32.285 32.500 -0.067 0.000 0.720 139 K HN 0.336 nan 8.250 nan 0.000 0.450 140 A N 0.917 123.711 122.820 -0.044 0.000 3.052 140 A HA 0.421 4.741 4.320 -0.000 0.000 0.266 140 A C -0.051 177.512 177.584 -0.035 0.000 1.855 140 A CA 0.517 52.533 52.037 -0.035 0.000 1.473 140 A CB -1.123 17.860 19.000 -0.027 0.000 1.038 140 A HN 0.547 nan 8.150 nan 0.000 0.619 141 A N -0.659 122.138 122.820 -0.039 0.000 2.773 141 A HA 0.317 4.637 4.320 -0.000 0.000 0.277 141 A C 0.818 178.377 177.584 -0.042 0.000 1.374 141 A CA 0.784 52.799 52.037 -0.037 0.000 0.725 141 A CB -1.340 17.642 19.000 -0.030 0.000 1.108 141 A HN 2.495 nan 8.150 nan 0.000 0.392 142 G N -0.885 107.884 108.800 -0.052 0.000 2.677 142 G HA2 0.938 4.898 3.960 -0.000 0.000 0.283 142 G HA3 0.938 4.898 3.960 -0.000 0.000 0.283 142 G C 0.186 175.047 174.900 -0.065 0.000 1.221 142 G CA 0.404 45.472 45.100 -0.054 0.000 0.851 142 G HN 1.906 nan 8.290 nan 0.000 0.504 143 G N -1.455 107.304 108.800 -0.068 0.000 2.509 143 G HA2 0.562 4.522 3.960 -0.000 0.000 0.328 143 G HA3 0.562 4.522 3.960 -0.000 0.000 0.328 143 G C -0.420 174.374 174.900 -0.176 0.000 1.194 143 G CA -0.030 45.024 45.100 -0.077 0.000 0.967 143 G HN 0.521 nan 8.290 nan 0.000 0.488 144 E N -0.204 119.894 120.200 -0.171 0.000 3.067 144 E HA 0.190 4.540 4.350 -0.000 0.000 0.188 144 E C -2.353 174.178 176.600 -0.115 0.000 0.964 144 E CA -1.005 55.204 56.400 -0.318 0.000 1.286 144 E CB 0.999 30.545 29.700 -0.257 0.000 1.051 144 E HN 0.202 nan 8.360 nan 0.000 0.465 145 P HA -0.013 nan 4.420 nan 0.000 0.264 145 P C -0.304 177.141 177.300 0.242 0.000 1.229 145 P CA 0.339 63.502 63.100 0.104 0.000 0.780 145 P CB 1.255 33.008 31.700 0.089 0.000 0.808 146 V N 5.085 125.097 119.914 0.164 0.000 6.625 146 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 146 V C 1.237 177.379 176.094 0.080 0.000 1.662 146 V CA -0.277 62.147 62.300 0.207 0.000 0.603 146 V CB 0.151 32.116 31.823 0.237 0.000 1.529 146 V HN 0.415 nan 8.190 nan 0.000 0.377 147 L N 0.118 121.392 121.223 0.086 0.000 3.533 147 L HA -0.304 4.036 4.340 -0.000 0.000 0.053 147 L C 0.548 177.455 176.870 0.061 0.000 4.304 147 L CA 2.600 57.480 54.840 0.067 0.000 0.731 147 L CB -1.396 40.691 42.059 0.046 0.000 3.468 147 L HN 0.747 nan 8.230 nan 0.000 0.716 148 L N -0.838 120.399 121.223 0.024 0.000 0.673 148 L HA -0.259 4.081 4.340 -0.000 0.000 0.358 148 L C 0.247 177.157 176.870 0.067 0.000 1.020 148 L CA 1.049 55.894 54.840 0.007 0.000 1.220 148 L CB -0.536 41.455 42.059 -0.113 0.000 0.024 148 L HN 0.746 nan 8.230 nan 0.000 0.124 149 E N -0.851 119.387 120.200 0.063 0.000 7.514 149 E HA 0.194 4.544 4.350 -0.000 0.000 0.281 149 E C -0.651 175.979 176.600 0.048 0.000 0.789 149 E CA 0.895 57.337 56.400 0.069 0.000 1.498 149 E CB -0.766 28.986 29.700 0.088 0.000 0.911 149 E HN 1.113 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.845 122.820 0.041 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.057 52.037 0.033 0.000 0.836 150 A CB 0.000 19.015 19.000 0.026 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486