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 3kiw_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 1.393 122.616 121.223 -0.000 0.000 2.671 6 L HA 0.609 4.949 4.340 -0.000 0.000 0.188 6 L C 1.519 178.388 176.870 -0.000 0.000 1.165 6 L CA -0.853 53.987 54.840 -0.000 0.000 0.926 6 L CB 0.245 42.304 42.059 -0.000 0.000 1.664 6 L HN 0.206 nan 8.230 nan 0.000 0.512 7 R N -0.064 120.436 120.500 -0.000 0.000 2.103 7 R HA 0.166 4.506 4.340 -0.000 0.000 0.212 7 R C -1.295 175.005 176.300 -0.001 0.000 1.107 7 R CA 0.334 56.434 56.100 -0.001 0.000 1.025 7 R CB -1.664 28.635 30.300 -0.001 0.000 0.929 7 R HN 0.546 nan 8.270 nan 0.000 0.456 8 P HA 0.132 nan 4.420 nan 0.000 0.249 8 P C -0.702 176.598 177.300 -0.001 0.000 1.686 8 P CA 0.498 63.597 63.100 -0.001 0.000 0.873 8 P CB -0.089 31.611 31.700 -0.001 0.000 1.828 9 N N 0.695 119.394 118.700 -0.001 0.000 3.013 9 N HA 0.079 4.819 4.740 -0.000 0.000 0.250 9 N C -1.006 174.504 175.510 -0.001 0.000 0.997 9 N CA 0.250 53.300 53.050 -0.001 0.000 1.052 9 N CB -1.304 37.183 38.487 -0.001 0.000 1.663 9 N HN 0.028 nan 8.380 nan 0.000 0.641 10 P HA -0.217 nan 4.420 nan 0.000 0.228 10 P C 0.446 177.745 177.300 -0.001 0.000 1.153 10 P CA 1.563 64.662 63.100 -0.000 0.000 0.897 10 P CB -0.701 30.998 31.700 -0.000 0.000 0.782 11 G N 1.060 109.860 108.800 -0.001 0.000 2.938 11 G HA2 0.007 3.967 3.960 -0.000 0.000 0.324 11 G HA3 0.007 3.967 3.960 -0.000 0.000 0.324 11 G C 0.484 175.383 174.900 -0.001 0.000 0.220 11 G CA 0.176 45.276 45.100 -0.001 0.000 1.222 11 G HN 0.640 nan 8.290 nan 0.000 0.274 12 A N 3.138 125.958 122.820 -0.001 0.000 2.587 12 A HA 0.293 4.613 4.320 -0.000 0.000 0.235 12 A C 1.066 178.650 177.584 -0.001 0.000 1.044 12 A CA 0.621 52.657 52.037 -0.001 0.000 0.754 12 A CB -0.007 18.993 19.000 -0.001 0.000 0.968 12 A HN 1.220 nan 8.150 nan 0.000 0.509 13 N N 1.688 120.388 118.700 -0.000 0.000 2.434 13 N HA 0.307 5.047 4.740 -0.000 0.000 0.266 13 N C 0.584 176.093 175.510 -0.000 0.000 1.223 13 N CA -0.293 52.756 53.050 -0.000 0.000 0.972 13 N CB 0.708 39.195 38.487 0.000 0.000 1.207 13 N HN 0.688 nan 8.380 nan 0.000 0.525 14 K N -0.403 119.997 120.400 -0.000 0.000 6.552 14 K HA -0.323 3.997 4.320 -0.000 0.000 0.431 14 K C -0.294 176.306 176.600 -0.001 0.000 0.629 14 K CA 2.142 58.429 56.287 -0.000 0.000 1.394 14 K CB -0.673 31.827 32.500 0.000 0.000 0.877 14 K HN 0.711 nan 8.250 nan 0.000 0.885 15 R N 0.980 121.480 120.500 -0.000 0.000 2.358 15 R HA 0.190 4.530 4.340 -0.000 0.000 0.309 15 R C 0.604 176.904 176.300 0.000 0.000 1.026 15 R CA -0.392 55.708 56.100 -0.000 0.000 0.909 15 R CB 1.426 31.726 30.300 0.001 0.000 1.153 15 R HN 0.361 nan 8.270 nan 0.000 0.515 16 R N 1.755 122.255 120.500 -0.001 0.000 2.194 16 R HA 0.096 4.436 4.340 -0.000 0.000 0.194 16 R C 0.692 176.991 176.300 -0.001 0.000 0.985 16 R CA 0.260 56.360 56.100 -0.001 0.000 1.104 16 R CB -0.157 30.143 30.300 -0.001 0.000 1.092 16 R HN 0.381 nan 8.270 nan 0.000 0.555 17 K N 1.369 121.768 120.400 -0.002 0.000 3.273 17 K HA -0.277 4.043 4.320 -0.000 0.000 0.262 17 K C 0.319 176.918 176.600 -0.003 0.000 0.850 17 K CA 0.508 56.793 56.287 -0.003 0.000 0.626 17 K CB -0.348 32.151 32.500 -0.002 0.000 1.488 17 K HN 0.252 nan 8.250 nan 0.000 0.469 18 R N 0.452 120.950 120.500 -0.002 0.000 2.226 18 R HA -0.120 4.220 4.340 -0.000 0.000 0.246 18 R C 0.820 177.118 176.300 -0.003 0.000 1.161 18 R CA 1.378 57.477 56.100 -0.002 0.000 0.997 18 R CB -0.784 29.515 30.300 -0.002 0.000 0.870 18 R HN 0.476 nan 8.270 nan 0.000 0.465 19 V N 0.306 120.217 119.914 -0.005 0.000 2.691 19 V HA 0.071 4.191 4.120 -0.000 0.000 0.262 19 V C 0.907 176.997 176.094 -0.006 0.000 0.954 19 V CA 0.098 62.394 62.300 -0.007 0.000 1.171 19 V CB -0.779 31.038 31.823 -0.009 0.000 0.957 19 V HN 0.164 nan 8.190 nan 0.000 0.466 20 G N 4.327 113.123 108.800 -0.006 0.000 2.651 20 G HA2 0.299 4.259 3.960 -0.000 0.000 0.260 20 G HA3 0.299 4.259 3.960 -0.000 0.000 0.260 20 G C 0.090 174.984 174.900 -0.009 0.000 1.216 20 G CA -0.911 44.186 45.100 -0.005 0.000 0.913 20 G HN 0.997 nan 8.290 nan 0.000 0.535 21 R N 0.346 120.840 120.500 -0.010 0.000 2.205 21 R HA 0.360 4.700 4.340 -0.000 0.000 0.342 21 R C 0.074 176.362 176.300 -0.019 0.000 1.058 21 R CA -0.227 55.862 56.100 -0.018 0.000 0.904 21 R CB 0.026 30.312 30.300 -0.023 0.000 1.089 21 R HN 0.473 nan 8.270 nan 0.000 0.471 22 G N 5.193 113.982 108.800 -0.018 0.000 2.347 22 G HA2 0.426 4.386 3.960 -0.000 0.000 0.314 22 G HA3 0.426 4.386 3.960 -0.000 0.000 0.314 22 G C -2.605 172.285 174.900 -0.018 0.000 1.126 22 G CA -1.165 43.925 45.100 -0.016 0.000 0.929 22 G HN 0.476 nan 8.290 nan 0.000 0.441 23 P HA 0.609 nan 4.420 nan 0.000 0.303 23 P C -0.071 177.223 177.300 -0.009 0.000 1.370 23 P CA -0.295 62.794 63.100 -0.018 0.000 0.854 23 P CB 1.860 33.542 31.700 -0.030 0.000 0.946 24 G N 1.322 110.120 108.800 -0.004 0.000 2.046 24 G HA2 0.423 4.383 3.960 -0.000 0.000 0.180 24 G HA3 0.423 4.383 3.960 -0.000 0.000 0.180 24 G C -0.598 174.305 174.900 0.004 0.000 1.990 24 G CA 0.060 45.160 45.100 -0.000 0.000 0.997 24 G HN 0.716 nan 8.290 nan 0.000 0.592 25 S N -0.231 115.475 115.700 0.011 0.000 2.721 25 S HA 0.781 5.251 4.470 -0.000 0.000 0.283 25 S C 0.827 175.444 174.600 0.028 0.000 1.220 25 S CA 0.271 58.483 58.200 0.020 0.000 1.138 25 S CB 0.820 64.036 63.200 0.026 0.000 1.284 25 S HN 1.827 nan 8.310 nan 0.000 0.459 26 G N -0.571 108.257 108.800 0.047 0.000 2.815 26 G HA2 0.349 4.309 3.960 -0.000 0.000 0.215 26 G HA3 0.349 4.309 3.960 -0.000 0.000 0.215 26 G C -0.069 174.881 174.900 0.083 0.000 1.054 26 G CA 0.117 45.244 45.100 0.046 0.000 0.832 26 G HN 0.969 nan 8.290 nan 0.000 0.557 27 H N -1.121 117.943 119.070 -0.009 0.000 3.078 27 H HA 0.513 5.069 4.556 -0.000 0.000 0.319 27 H C 0.488 175.808 175.328 -0.012 0.000 0.995 27 H CA -0.116 55.926 56.048 -0.009 0.000 1.417 27 H CB 0.956 30.713 29.762 -0.007 0.000 1.598 27 H HN 0.330 nan 8.280 nan 0.000 0.515 28 G N 3.767 112.752 108.800 0.309 0.000 1.930 28 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.054 28 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.054 28 G C -1.300 173.641 174.900 0.069 0.000 0.902 28 G CA -0.846 44.343 45.100 0.148 0.000 1.168 28 G HN 0.365 nan 8.290 nan 0.000 0.383 29 K N 2.596 123.009 120.400 0.022 0.000 2.360 29 K HA 0.630 4.950 4.320 -0.000 0.000 0.235 29 K C 0.324 176.921 176.600 -0.004 0.000 1.077 29 K CA -0.017 56.263 56.287 -0.012 0.000 1.035 29 K CB 0.813 33.286 32.500 -0.045 0.000 1.623 29 K HN 0.519 nan 8.250 nan 0.000 0.462 30 T N -0.046 114.511 114.554 0.005 0.000 2.753 30 T HA 0.264 4.614 4.350 -0.000 0.000 0.309 30 T C 1.678 176.377 174.700 -0.001 0.000 1.043 30 T CA -0.086 62.017 62.100 0.005 0.000 0.964 30 T CB 0.571 69.443 68.868 0.006 0.000 1.206 30 T HN 0.464 nan 8.240 nan 0.000 0.528 31 A N 0.698 123.518 122.820 0.000 0.000 1.280 31 A HA -0.365 3.955 4.320 -0.000 0.000 0.378 31 A C 2.156 179.741 177.584 0.001 0.000 4.941 31 A CA 3.772 55.809 52.037 0.000 0.000 0.990 31 A CB -2.569 16.430 19.000 -0.001 0.000 0.651 31 A HN 0.994 nan 8.150 nan 0.000 0.544 32 T N -3.495 111.060 114.554 0.001 0.000 2.978 32 T HA 0.347 4.697 4.350 -0.000 0.000 0.262 32 T C 0.794 175.495 174.700 0.002 0.000 1.063 32 T CA 1.317 63.420 62.100 0.005 0.000 1.140 32 T CB -0.020 68.855 68.868 0.012 0.000 0.886 32 T HN 1.527 nan 8.240 nan 0.000 0.470 33 R N 0.010 120.502 120.500 -0.012 0.000 3.120 33 R HA 0.041 4.381 4.340 -0.000 0.000 0.381 33 R C 0.060 176.319 176.300 -0.069 0.000 1.157 33 R CA 0.396 56.477 56.100 -0.031 0.000 1.130 33 R CB -1.324 28.966 30.300 -0.016 0.000 2.812 33 R HN 0.602 nan 8.270 nan 0.000 0.588 34 G N 3.663 112.374 108.800 -0.147 0.000 2.134 34 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 34 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 34 G C -0.157 174.531 174.900 -0.353 0.000 1.024 34 G CA 1.264 46.143 45.100 -0.367 0.000 0.895 34 G HN 1.035 nan 8.290 nan 0.000 0.420 35 H N 0.693 119.768 119.070 0.008 0.000 1.456 35 H HA -0.212 4.344 4.556 -0.000 0.000 0.090 35 H C 1.020 176.351 175.328 0.005 0.000 1.131 35 H CA 0.808 56.860 56.048 0.006 0.000 1.900 35 H CB -0.973 28.793 29.762 0.006 0.000 2.256 35 H HN 1.098 nan 8.280 nan 0.000 0.960 36 K N -1.873 118.622 120.400 0.159 0.000 1.292 36 K HA -0.071 4.249 4.320 -0.000 0.000 0.815 36 K C 0.919 177.550 176.600 0.052 0.000 2.082 36 K CA 1.541 57.875 56.287 0.078 0.000 1.348 36 K CB -1.704 30.835 32.500 0.064 0.000 2.536 36 K HN 1.762 nan 8.250 nan 0.000 0.273 37 G N 0.088 108.908 108.800 0.032 0.000 2.192 37 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.193 37 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.193 37 G C 0.375 175.284 174.900 0.016 0.000 0.999 37 G CA 1.090 46.203 45.100 0.022 0.000 0.659 37 G HN 0.715 nan 8.290 nan 0.000 0.503 38 Q N -1.597 118.212 119.800 0.016 0.000 2.418 38 Q HA 0.791 5.131 4.340 -0.000 0.000 0.176 38 Q C 0.283 176.287 176.000 0.007 0.000 0.747 38 Q CA 0.013 55.822 55.803 0.010 0.000 0.776 38 Q CB 0.790 29.533 28.738 0.009 0.000 1.118 38 Q HN 0.096 nan 8.270 nan 0.000 0.570 39 K N -0.755 119.649 120.400 0.006 0.000 2.927 39 K HA 0.119 4.439 4.320 -0.000 0.000 0.305 39 K C -1.257 175.343 176.600 0.001 0.000 1.129 39 K CA 0.578 56.867 56.287 0.003 0.000 0.898 39 K CB 1.194 33.694 32.500 0.000 0.000 1.401 39 K HN 0.464 nan 8.250 nan 0.000 0.372 40 S N 1.300 116.999 115.700 -0.001 0.000 3.576 40 S HA -0.127 4.343 4.470 -0.000 0.000 0.294 40 S C -0.757 173.844 174.600 0.001 0.000 1.224 40 S CA 1.169 59.367 58.200 -0.004 0.000 0.866 40 S CB -0.567 62.627 63.200 -0.009 0.000 1.017 40 S HN 0.421 nan 8.310 nan 0.000 0.597 41 R N 1.109 121.613 120.500 0.007 0.000 2.651 41 R HA 0.543 4.883 4.340 -0.000 0.000 0.282 41 R C 0.277 176.585 176.300 0.013 0.000 1.565 41 R CA 0.125 56.234 56.100 0.015 0.000 1.661 41 R CB 0.510 30.824 30.300 0.023 0.000 1.189 41 R HN 0.302 nan 8.270 nan 0.000 0.621 42 S N -1.100 114.604 115.700 0.008 0.000 3.420 42 S HA 0.244 4.714 4.470 -0.000 0.000 0.173 42 S C 1.332 175.936 174.600 0.006 0.000 0.800 42 S CA 0.325 58.528 58.200 0.005 0.000 0.963 42 S CB 0.162 63.362 63.200 0.000 0.000 1.236 42 S HN 0.476 nan 8.310 nan 0.000 0.827 43 G N 0.129 108.930 108.800 0.002 0.000 2.939 43 G HA2 0.576 4.536 3.960 -0.000 0.000 0.216 43 G HA3 0.576 4.536 3.960 -0.000 0.000 0.216 43 G C 0.359 175.261 174.900 0.003 0.000 1.125 43 G CA 0.352 45.453 45.100 0.003 0.000 0.766 43 G HN 0.954 nan 8.290 nan 0.000 0.541 44 G N -0.998 107.803 108.800 0.001 0.000 2.320 44 G HA2 0.399 4.359 3.960 -0.000 0.000 0.297 44 G HA3 0.399 4.359 3.960 -0.000 0.000 0.297 44 G C -2.182 172.715 174.900 -0.006 0.000 1.344 44 G CA -0.708 44.392 45.100 0.001 0.000 0.851 44 G HN 0.484 nan 8.290 nan 0.000 0.567 45 L N -0.300 120.920 121.223 -0.005 0.000 2.371 45 L HA 0.616 4.956 4.340 -0.000 0.000 0.262 45 L C 1.515 178.375 176.870 -0.017 0.000 1.006 45 L CA -0.945 53.888 54.840 -0.013 0.000 0.818 45 L CB 2.063 44.118 42.059 -0.006 0.000 1.354 45 L HN 0.703 nan 8.230 nan 0.000 0.415 46 K N 0.682 121.054 120.400 -0.046 0.000 2.049 46 K HA -0.221 4.099 4.320 -0.000 0.000 0.219 46 K C 0.803 177.414 176.600 0.019 0.000 1.056 46 K CA 2.671 58.906 56.287 -0.086 0.000 0.946 46 K CB -0.012 32.385 32.500 -0.171 0.000 0.723 46 K HN 0.790 nan 8.250 nan 0.000 0.453 47 D N -3.621 116.824 120.400 0.075 0.000 2.573 47 D HA 0.068 4.708 4.640 -0.000 0.000 0.118 47 D C -1.426 174.923 176.300 0.081 0.000 1.480 47 D CA 0.207 54.288 54.000 0.135 0.000 1.470 47 D CB -0.247 40.726 40.800 0.288 0.000 2.083 47 D HN 0.150 nan 8.370 nan 0.000 0.220 48 P HA 0.246 nan 4.420 nan 0.000 0.208 48 P C 0.929 178.289 177.300 0.099 0.000 1.131 48 P CA 0.337 63.497 63.100 0.099 0.000 0.906 48 P CB 1.424 33.157 31.700 0.055 0.000 0.764 49 R N 0.034 120.564 120.500 0.049 0.000 3.726 49 R HA -0.304 4.036 4.340 -0.000 0.000 0.460 49 R C 2.365 178.669 176.300 0.006 0.000 0.286 49 R CA 3.136 59.248 56.100 0.020 0.000 1.156 49 R CB -1.651 28.654 30.300 0.008 0.000 0.783 49 R HN 0.346 nan 8.270 nan 0.000 0.499 50 R N 0.174 120.655 120.500 -0.033 0.000 2.062 50 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 50 R C 1.058 177.331 176.300 -0.044 0.000 1.125 50 R CA 0.797 56.836 56.100 -0.100 0.000 0.966 50 R CB -0.436 29.712 30.300 -0.254 0.000 0.861 50 R HN 0.063 nan 8.270 nan 0.000 0.433 51 F N 2.183 122.131 119.950 -0.004 0.000 2.472 51 F HA 0.106 4.633 4.527 -0.000 0.000 0.312 51 F C 0.531 176.328 175.800 -0.004 0.000 1.256 51 F CA 0.331 58.329 58.000 -0.004 0.000 1.275 51 F CB 0.188 39.186 39.000 -0.003 0.000 1.228 51 F HN 0.141 nan 8.300 nan 0.000 0.567 52 E N -0.401 119.989 120.200 0.317 0.000 8.389 52 E HA 0.018 4.368 4.350 -0.000 0.000 0.467 52 E C 0.433 177.076 176.600 0.072 0.000 0.984 52 E CA 1.085 57.559 56.400 0.122 0.000 1.717 52 E CB -1.323 28.415 29.700 0.064 0.000 0.997 52 E HN 0.932 nan 8.360 nan 0.000 0.263 53 G N -0.196 108.625 108.800 0.035 0.000 3.180 53 G HA2 0.253 4.213 3.960 -0.000 0.000 0.197 53 G HA3 0.253 4.213 3.960 -0.000 0.000 0.197 53 G C 0.936 175.843 174.900 0.011 0.000 1.149 53 G CA 0.843 45.956 45.100 0.020 0.000 0.847 53 G HN 1.847 nan 8.290 nan 0.000 0.469 54 G N 0.088 108.903 108.800 0.024 0.000 2.148 54 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.203 54 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.203 54 G C 0.487 175.403 174.900 0.027 0.000 0.993 54 G CA 1.310 46.419 45.100 0.014 0.000 0.661 54 G HN 0.914 nan 8.290 nan 0.000 0.518 55 R N 0.130 120.651 120.500 0.035 0.000 2.568 55 R HA 0.595 4.935 4.340 -0.000 0.000 0.206 55 R C 0.366 176.692 176.300 0.042 0.000 1.178 55 R CA 0.372 56.491 56.100 0.032 0.000 1.040 55 R CB -0.004 30.312 30.300 0.027 0.000 1.562 55 R HN 0.141 nan 8.270 nan 0.000 0.512 56 S N 0.803 116.523 115.700 0.034 0.000 2.560 56 S HA 0.134 4.604 4.470 -0.000 0.000 0.227 56 S C 0.083 174.701 174.600 0.030 0.000 1.280 56 S CA 0.098 58.317 58.200 0.032 0.000 1.260 56 S CB 0.171 63.383 63.200 0.020 0.000 1.002 56 S HN 0.806 nan 8.310 nan 0.000 0.509 57 T N 0.557 115.139 114.554 0.045 0.000 13.512 57 T HA -0.328 4.022 4.350 -0.000 0.000 0.419 57 T C 0.623 175.332 174.700 0.014 0.000 1.441 57 T CA 2.038 64.156 62.100 0.031 0.000 2.352 57 T CB -1.295 67.572 68.868 -0.001 0.000 2.794 57 T HN 0.549 nan 8.240 nan 0.000 0.542 58 T N 0.537 115.091 114.554 0.001 0.000 5.011 58 T HA 0.243 4.593 4.350 -0.000 0.000 0.146 58 T C -0.135 174.557 174.700 -0.014 0.000 0.520 58 T CA 0.370 62.468 62.100 -0.004 0.000 0.607 58 T CB -0.882 67.983 68.868 -0.005 0.000 0.856 58 T HN 0.780 nan 8.240 nan 0.000 0.335 59 L N 0.718 121.932 121.223 -0.014 0.000 3.122 59 L HA 0.495 4.835 4.340 -0.000 0.000 0.274 59 L C 1.715 178.578 176.870 -0.012 0.000 1.222 59 L CA -0.274 54.554 54.840 -0.021 0.000 1.028 59 L CB -0.073 41.967 42.059 -0.031 0.000 1.386 59 L HN 0.345 nan 8.230 nan 0.000 0.578 60 M N 0.174 119.770 119.600 -0.006 0.000 2.254 60 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 60 M C 0.426 176.723 176.300 -0.005 0.000 1.066 60 M CA 0.598 55.896 55.300 -0.003 0.000 1.123 60 M CB -0.392 32.208 32.600 -0.000 0.000 1.388 60 M HN 0.304 nan 8.290 nan 0.000 0.425 61 R N 2.086 122.582 120.500 -0.007 0.000 2.484 61 R HA 0.278 4.618 4.340 -0.000 0.000 0.293 61 R C -0.396 175.898 176.300 -0.009 0.000 1.023 61 R CA 0.116 56.212 56.100 -0.008 0.000 1.037 61 R CB -0.630 29.665 30.300 -0.009 0.000 0.951 61 R HN 0.291 nan 8.270 nan 0.000 0.418 62 L N 4.205 125.424 121.223 -0.007 0.000 2.417 62 L HA 0.373 4.713 4.340 -0.000 0.000 0.268 62 L C -1.466 175.399 176.870 -0.008 0.000 1.158 62 L CA -1.849 52.986 54.840 -0.007 0.000 0.819 62 L CB 0.988 43.044 42.059 -0.005 0.000 1.112 62 L HN 0.685 nan 8.230 nan 0.000 0.458 63 P HA 0.090 nan 4.420 nan 0.000 0.232 63 P C -0.187 177.109 177.300 -0.007 0.000 1.814 63 P CA -0.392 62.702 63.100 -0.010 0.000 1.085 63 P CB 0.566 32.259 31.700 -0.011 0.000 1.901 64 K N 2.475 122.871 120.400 -0.006 0.000 2.519 64 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 64 K C 0.757 177.354 176.600 -0.005 0.000 1.041 64 K CA 0.160 56.444 56.287 -0.005 0.000 0.954 64 K CB 0.000 32.498 32.500 -0.004 0.000 0.774 64 K HN 0.227 nan 8.250 nan 0.000 0.480 65 R N 1.566 122.063 120.500 -0.006 0.000 3.572 65 R HA 0.029 4.369 4.340 -0.000 0.000 0.186 65 R C 0.094 176.390 176.300 -0.006 0.000 1.727 65 R CA -0.082 56.014 56.100 -0.006 0.000 1.267 65 R CB -0.559 29.735 30.300 -0.008 0.000 1.318 65 R HN 0.214 nan 8.270 nan 0.000 0.718 66 G N 1.334 110.131 108.800 -0.005 0.000 2.616 66 G HA2 0.227 4.187 3.960 -0.000 0.000 0.268 66 G HA3 0.227 4.187 3.960 -0.000 0.000 0.268 66 G C 0.052 174.949 174.900 -0.005 0.000 1.213 66 G CA -0.508 44.589 45.100 -0.005 0.000 0.926 66 G HN 0.647 nan 8.290 nan 0.000 0.523 67 M N -0.777 118.820 119.600 -0.005 0.000 2.505 67 M HA -0.168 4.312 4.480 -0.000 0.000 0.194 67 M C 1.127 177.423 176.300 -0.007 0.000 0.771 67 M CA 0.309 55.606 55.300 -0.005 0.000 0.553 67 M CB -1.408 31.190 32.600 -0.004 0.000 1.354 67 M HN 0.798 nan 8.290 nan 0.000 0.874 68 Q N 0.056 119.852 119.800 -0.008 0.000 2.062 68 Q HA 0.397 4.737 4.340 -0.000 0.000 0.196 68 Q C 1.038 177.032 176.000 -0.010 0.000 0.967 68 Q CA 0.928 56.726 55.803 -0.009 0.000 0.832 68 Q CB 0.457 29.189 28.738 -0.010 0.000 0.899 68 Q HN 0.893 nan 8.270 nan 0.000 0.442 69 G N 0.205 109.000 108.800 -0.009 0.000 2.226 69 G HA2 0.074 4.034 3.960 -0.000 0.000 0.257 69 G HA3 0.074 4.034 3.960 -0.000 0.000 0.257 69 G C -1.475 173.419 174.900 -0.009 0.000 1.732 69 G CA -0.845 44.249 45.100 -0.010 0.000 0.914 69 G HN -0.019 nan 8.290 nan 0.000 0.742 70 Q N -0.028 119.767 119.800 -0.009 0.000 2.335 70 Q HA 0.629 4.969 4.340 -0.000 0.000 0.180 70 Q C 1.523 177.518 176.000 -0.009 0.000 1.101 70 Q CA 0.485 56.284 55.803 -0.008 0.000 1.165 70 Q CB 1.098 29.831 28.738 -0.007 0.000 1.220 70 Q HN 0.919 nan 8.270 nan 0.000 0.626 71 V N -0.061 119.848 119.914 -0.008 0.000 2.685 71 V HA 0.082 4.202 4.120 -0.000 0.000 0.244 71 V C -1.283 174.805 176.094 -0.010 0.000 1.054 71 V CA 0.442 62.737 62.300 -0.008 0.000 1.076 71 V CB -0.706 31.113 31.823 -0.007 0.000 0.725 71 V HN 0.755 nan 8.190 nan 0.000 0.467 72 P HA 0.292 nan 4.420 nan 0.000 0.252 72 P C 0.397 177.688 177.300 -0.014 0.000 1.265 72 P CA 1.174 64.268 63.100 -0.011 0.000 0.775 72 P CB -0.495 31.199 31.700 -0.010 0.000 1.128 73 G N 0.540 109.332 108.800 -0.015 0.000 2.549 73 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.404 73 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.404 73 G C -0.760 174.128 174.900 -0.020 0.000 1.292 73 G CA -0.675 44.414 45.100 -0.018 0.000 0.935 73 G HN 0.373 nan 8.290 nan 0.000 0.512 74 E N -0.803 119.382 120.200 -0.025 0.000 2.392 74 E HA 0.485 4.835 4.350 -0.000 0.000 0.259 74 E C -0.282 176.299 176.600 -0.032 0.000 1.108 74 E CA -0.532 55.850 56.400 -0.029 0.000 0.916 74 E CB 0.811 30.490 29.700 -0.035 0.000 0.989 74 E HN 0.475 nan 8.360 nan 0.000 0.432 75 I N 1.559 122.110 120.570 -0.032 0.000 2.315 75 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 75 I C 0.154 176.241 176.117 -0.050 0.000 1.006 75 I CA -0.793 60.487 61.300 -0.033 0.000 1.265 75 I CB 0.974 38.961 38.000 -0.022 0.000 1.387 75 I HN 0.424 nan 8.210 nan 0.000 0.475 76 K N 7.216 127.582 120.400 -0.056 0.000 2.253 76 K HA 0.078 4.398 4.320 -0.000 0.000 0.273 76 K C -0.132 176.419 176.600 -0.083 0.000 1.118 76 K CA 0.297 56.533 56.287 -0.084 0.000 1.100 76 K CB -0.163 32.296 32.500 -0.069 0.000 0.932 76 K HN 0.692 nan 8.250 nan 0.000 0.433 77 R N 3.328 123.761 120.500 -0.112 0.000 2.795 77 R HA 0.565 4.905 4.340 -0.000 0.000 0.275 77 R C -2.518 173.688 176.300 -0.156 0.000 0.981 77 R CA -1.870 54.181 56.100 -0.081 0.000 0.917 77 R CB 0.806 31.090 30.300 -0.027 0.000 1.202 77 R HN 0.223 nan 8.270 nan 0.000 0.469 78 P HA 0.021 nan 4.420 nan 0.000 0.261 78 P C -1.083 176.182 177.300 -0.058 0.000 1.203 78 P CA 0.034 63.156 63.100 0.037 0.000 0.767 78 P CB 0.428 32.226 31.700 0.164 0.000 0.785 79 R N 2.700 123.131 120.500 -0.115 0.000 2.457 79 R HA 0.556 4.896 4.340 -0.000 0.000 0.284 79 R C -0.783 175.467 176.300 -0.084 0.000 1.024 79 R CA -0.768 55.306 56.100 -0.042 0.000 1.025 79 R CB 0.557 30.805 30.300 -0.086 0.000 1.063 79 R HN 0.288 nan 8.270 nan 0.000 0.493 80 Y N 0.522 120.871 120.300 0.083 0.000 2.341 80 Y HA 0.183 4.733 4.550 -0.000 0.000 0.338 80 Y C -0.131 175.787 175.900 0.030 0.000 0.965 80 Y CA -0.811 57.317 58.100 0.046 0.000 1.108 80 Y CB 2.326 40.804 38.460 0.030 0.000 1.180 80 Y HN 0.601 nan 8.280 nan 0.000 0.458 81 Q N 2.490 122.380 119.800 0.152 0.000 2.360 81 Q HA 0.495 4.835 4.340 -0.000 0.000 0.254 81 Q C 0.031 176.085 176.000 0.090 0.000 0.975 81 Q CA -0.436 55.424 55.803 0.095 0.000 0.912 81 Q CB 1.008 29.780 28.738 0.057 0.000 1.212 81 Q HN 0.871 nan 8.270 nan 0.000 0.452 82 G N 1.875 110.718 108.800 0.072 0.000 2.483 82 G HA2 0.434 4.394 3.960 -0.000 0.000 0.248 82 G HA3 0.434 4.394 3.960 -0.000 0.000 0.248 82 G C -1.208 173.713 174.900 0.035 0.000 1.248 82 G CA -0.208 44.920 45.100 0.047 0.000 0.838 82 G HN 0.760 nan 8.290 nan 0.000 0.566 83 V N 2.774 122.702 119.914 0.022 0.000 2.739 83 V HA 0.286 4.407 4.120 -0.000 0.000 0.293 83 V C -0.368 175.735 176.094 0.014 0.000 1.199 83 V CA -1.075 61.239 62.300 0.023 0.000 0.931 83 V CB 0.937 32.780 31.823 0.032 0.000 1.052 83 V HN 0.901 nan 8.190 nan 0.000 0.441 84 N N 4.976 123.685 118.700 0.015 0.000 2.518 84 N HA 0.285 5.025 4.740 -0.000 0.000 0.266 84 N C 1.347 176.857 175.510 -0.001 0.000 1.196 84 N CA 0.079 53.133 53.050 0.008 0.000 0.947 84 N CB 1.336 39.827 38.487 0.006 0.000 1.098 84 N HN 0.823 nan 8.380 nan 0.000 0.450 85 L N 0.716 121.936 121.223 -0.004 0.000 2.551 85 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 85 L C 2.105 178.944 176.870 -0.052 0.000 1.153 85 L CA 0.914 55.739 54.840 -0.023 0.000 0.851 85 L CB -0.313 41.745 42.059 -0.001 0.000 0.959 85 L HN 0.565 nan 8.230 nan 0.000 0.451 86 K N 0.902 121.283 120.400 -0.033 0.000 2.097 86 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 86 K C 1.468 178.036 176.600 -0.053 0.000 1.049 86 K CA 1.849 58.114 56.287 -0.037 0.000 0.933 86 K CB 0.002 32.492 32.500 -0.017 0.000 0.717 86 K HN 0.436 nan 8.250 nan 0.000 0.442 87 D N 0.631 121.008 120.400 -0.039 0.000 2.149 87 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 87 D C 1.952 178.180 176.300 -0.119 0.000 0.972 87 D CA 0.762 54.746 54.000 -0.025 0.000 0.835 87 D CB 0.021 40.840 40.800 0.032 0.000 0.966 87 D HN 0.140 nan 8.370 nan 0.000 0.476 88 L N 1.447 122.556 121.223 -0.191 0.000 2.083 88 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 88 L C 2.161 178.633 176.870 -0.664 0.000 1.083 88 L CA 0.793 55.326 54.840 -0.512 0.000 0.752 88 L CB -0.907 40.992 42.059 -0.268 0.000 0.899 88 L HN -0.081 nan 8.230 nan 0.000 0.433 89 A N -0.655 121.969 122.820 -0.326 0.000 2.208 89 A HA -0.173 4.147 4.320 -0.000 0.000 0.202 89 A C 2.310 179.750 177.584 -0.241 0.000 1.327 89 A CA 0.982 52.876 52.037 -0.238 0.000 0.930 89 A CB -0.889 18.036 19.000 -0.126 0.000 0.757 89 A HN 0.450 nan 8.150 nan 0.000 0.507 90 R N -0.732 119.522 120.500 -0.409 0.000 2.084 90 R HA 0.192 4.532 4.340 -0.000 0.000 0.209 90 R C 0.079 176.310 176.300 -0.116 0.000 1.173 90 R CA 0.585 56.561 56.100 -0.207 0.000 1.053 90 R CB 0.083 30.357 30.300 -0.044 0.000 0.948 90 R HN 0.469 nan 8.270 nan 0.000 0.460 91 F N 0.726 120.680 119.950 0.007 0.000 2.450 91 F HA 0.604 5.131 4.527 -0.000 0.000 0.328 91 F C -0.365 175.440 175.800 0.008 0.000 1.068 91 F CA -1.419 56.584 58.000 0.006 0.000 1.007 91 F CB 0.571 39.575 39.000 0.005 0.000 1.251 91 F HN -0.158 nan 8.300 nan 0.000 0.492 92 E N -0.155 120.159 120.200 0.190 0.000 2.207 92 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 92 E C 0.205 176.886 176.600 0.135 0.000 0.927 92 E CA 0.063 56.526 56.400 0.105 0.000 0.799 92 E CB 1.695 31.432 29.700 0.063 0.000 1.172 92 E HN 1.047 nan 8.360 nan 0.000 0.404 93 G N 2.612 111.471 108.800 0.100 0.000 2.295 93 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.195 93 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.195 93 G C -1.034 173.924 174.900 0.097 0.000 1.269 93 G CA -0.349 44.805 45.100 0.089 0.000 1.170 93 G HN 0.546 nan 8.290 nan 0.000 0.511 94 E N 0.584 120.836 120.200 0.086 0.000 2.103 94 E HA 0.469 4.819 4.350 -0.000 0.000 0.254 94 E C 0.681 177.338 176.600 0.096 0.000 0.940 94 E CA -0.453 55.995 56.400 0.080 0.000 0.771 94 E CB 0.844 30.573 29.700 0.048 0.000 1.153 94 E HN 1.168 nan 8.360 nan 0.000 0.428 95 V N 2.751 122.759 119.914 0.156 0.000 2.740 95 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 95 V C -0.158 175.989 176.094 0.088 0.000 1.054 95 V CA 0.497 62.906 62.300 0.183 0.000 1.106 95 V CB 1.054 33.090 31.823 0.355 0.000 0.957 95 V HN 0.663 nan 8.190 nan 0.000 0.486 96 T N 2.609 117.185 114.554 0.038 0.000 3.041 96 T HA 0.571 4.921 4.350 -0.000 0.000 0.321 96 T C -3.193 171.501 174.700 -0.011 0.000 1.184 96 T CA -1.782 60.320 62.100 0.004 0.000 1.050 96 T CB 1.877 70.740 68.868 -0.009 0.000 1.159 96 T HN 0.624 nan 8.240 nan 0.000 0.469 97 P HA 0.217 nan 4.420 nan 0.000 0.257 97 P C 0.273 177.574 177.300 0.002 0.000 1.189 97 P CA 0.744 63.851 63.100 0.012 0.000 0.780 97 P CB 0.113 31.852 31.700 0.065 0.000 0.772 98 E N 1.706 121.897 120.200 -0.015 0.000 3.414 98 E HA -0.139 4.211 4.350 -0.000 0.000 0.224 98 E C 0.402 176.970 176.600 -0.053 0.000 0.543 98 E CA 0.083 56.467 56.400 -0.027 0.000 2.566 98 E CB -2.224 27.463 29.700 -0.022 0.000 1.716 98 E HN 0.272 nan 8.360 nan 0.000 0.715 99 L N 0.971 122.149 121.223 -0.075 0.000 2.270 99 L HA 0.190 4.530 4.340 -0.000 0.000 0.210 99 L C 1.305 178.064 176.870 -0.185 0.000 1.104 99 L CA 0.753 55.510 54.840 -0.137 0.000 0.804 99 L CB -0.009 41.954 42.059 -0.159 0.000 0.937 99 L HN 0.274 nan 8.230 nan 0.000 0.450 100 L N -0.599 120.554 121.223 -0.116 0.000 2.049 100 L HA -0.073 4.267 4.340 -0.000 0.000 0.203 100 L C 2.864 179.703 176.870 -0.051 0.000 1.074 100 L CA 1.756 56.548 54.840 -0.080 0.000 0.749 100 L CB -1.885 40.180 42.059 0.010 0.000 0.907 100 L HN 0.329 nan 8.230 nan 0.000 0.439 101 V N -0.399 119.495 119.914 -0.033 0.000 2.278 101 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 101 V C 2.118 178.192 176.094 -0.034 0.000 1.062 101 V CA 1.642 63.929 62.300 -0.022 0.000 1.038 101 V CB -0.940 30.873 31.823 -0.017 0.000 0.646 101 V HN 0.387 nan 8.190 nan 0.000 0.447 102 R N 0.849 121.317 120.500 -0.054 0.000 4.624 102 R HA 0.485 4.825 4.340 -0.000 0.000 0.214 102 R C 0.379 176.632 176.300 -0.078 0.000 2.026 102 R CA 0.676 56.739 56.100 -0.060 0.000 1.676 102 R CB -0.479 29.780 30.300 -0.067 0.000 1.291 102 R HN 0.830 nan 8.270 nan 0.000 0.739 103 A N -1.537 121.247 122.820 -0.060 0.000 3.413 103 A HA 0.133 4.453 4.320 -0.000 0.000 0.077 103 A C 0.901 178.477 177.584 -0.013 0.000 1.337 103 A CA -0.092 51.912 52.037 -0.054 0.000 1.494 103 A CB -1.008 17.918 19.000 -0.123 0.000 1.306 103 A HN 0.409 nan 8.150 nan 0.000 0.583 104 G N 0.553 109.358 108.800 0.008 0.000 2.529 104 G HA2 0.354 4.314 3.960 -0.000 0.000 0.167 104 G HA3 0.354 4.314 3.960 -0.000 0.000 0.167 104 G C 0.632 175.554 174.900 0.036 0.000 1.615 104 G CA 1.426 46.558 45.100 0.054 0.000 0.885 104 G HN 0.821 nan 8.290 nan 0.000 0.394 105 L N -1.611 119.640 121.223 0.047 0.000 2.657 105 L HA 0.704 5.044 4.340 -0.000 0.000 0.240 105 L C 1.156 178.041 176.870 0.025 0.000 1.151 105 L CA -0.214 54.647 54.840 0.035 0.000 0.831 105 L CB 0.353 42.437 42.059 0.042 0.000 1.539 105 L HN 0.451 nan 8.230 nan 0.000 0.511 106 L N -1.296 119.942 121.223 0.024 0.000 4.234 106 L HA -0.276 4.064 4.340 -0.000 0.000 0.053 106 L C -0.262 176.616 176.870 0.013 0.000 4.090 106 L CA 1.915 56.766 54.840 0.019 0.000 0.825 106 L CB -1.164 40.904 42.059 0.015 0.000 3.417 106 L HN 0.924 nan 8.230 nan 0.000 1.017 107 K N 0.659 121.062 120.400 0.005 0.000 5.269 107 K HA -0.286 4.034 4.320 -0.000 0.000 0.389 107 K C 0.442 177.047 176.600 0.009 0.000 0.851 107 K CA 0.997 57.286 56.287 0.002 0.000 1.052 107 K CB -1.229 31.271 32.500 0.001 0.000 1.961 107 K HN 0.607 nan 8.250 nan 0.000 0.344 108 K N -0.272 120.133 120.400 0.009 0.000 3.456 108 K HA -0.254 4.066 4.320 -0.000 0.000 0.313 108 K C 1.317 177.948 176.600 0.053 0.000 1.252 108 K CA 1.897 58.199 56.287 0.025 0.000 0.991 108 K CB -1.879 30.634 32.500 0.021 0.000 1.259 108 K HN 0.898 nan 8.250 nan 0.000 0.420 109 G N -0.227 108.597 108.800 0.039 0.000 3.079 109 G HA2 0.005 3.965 3.960 -0.000 0.000 0.205 109 G HA3 0.005 3.965 3.960 -0.000 0.000 0.205 109 G C -0.052 174.911 174.900 0.105 0.000 1.203 109 G CA 0.539 45.670 45.100 0.051 0.000 0.929 109 G HN 0.351 nan 8.290 nan 0.000 0.498 110 Y N -1.817 118.415 120.300 -0.114 0.000 2.499 110 Y HA -0.269 4.281 4.550 0.000 0.000 0.044 110 Y C 0.994 176.740 175.900 -0.256 0.000 1.695 110 Y CA -0.225 57.756 58.100 -0.198 0.000 1.424 110 Y CB -0.312 38.013 38.460 -0.224 0.000 2.069 110 Y HN 0.504 nan 8.280 nan 0.000 0.253 111 R N 0.559 120.628 120.500 -0.718 0.000 2.627 111 R HA -0.048 4.292 4.340 -0.000 0.000 0.251 111 R C -0.288 175.908 176.300 -0.172 0.000 0.897 111 R CA 0.769 56.398 56.100 -0.784 0.000 1.053 111 R CB -0.144 29.481 30.300 -1.125 0.000 0.878 111 R HN 0.444 nan 8.270 nan 0.000 0.420 112 L N 3.124 124.419 121.223 0.122 0.000 2.309 112 L HA 0.322 4.662 4.340 -0.000 0.000 0.282 112 L C -0.283 176.678 176.870 0.152 0.000 1.036 112 L CA -0.100 54.831 54.840 0.153 0.000 0.806 112 L CB 1.398 43.532 42.059 0.126 0.000 1.220 112 L HN 0.658 nan 8.230 nan 0.000 0.429 113 K N 5.878 126.319 120.400 0.070 0.000 2.687 113 K HA 0.236 4.556 4.320 -0.000 0.000 0.197 113 K C -0.520 176.016 176.600 -0.108 0.000 1.049 113 K CA -0.699 55.572 56.287 -0.025 0.000 1.030 113 K CB 0.743 33.261 32.500 0.030 0.000 1.261 113 K HN 0.570 nan 8.250 nan 0.000 0.565 114 I N 5.382 125.796 120.570 -0.260 0.000 2.775 114 I HA 0.078 4.248 4.170 -0.000 0.000 0.290 114 I C -0.640 175.426 176.117 -0.087 0.000 1.203 114 I CA 0.636 61.822 61.300 -0.189 0.000 1.433 114 I CB 0.071 37.896 38.000 -0.292 0.000 1.354 114 I HN 0.676 nan 8.210 nan 0.000 0.579 115 L N 5.214 126.433 121.223 -0.007 0.000 3.076 115 L HA 0.790 5.130 4.340 -0.000 0.000 0.298 115 L C 0.115 177.001 176.870 0.026 0.000 0.928 115 L CA -0.638 54.221 54.840 0.032 0.000 1.047 115 L CB 0.544 42.614 42.059 0.020 0.000 1.632 115 L HN 1.147 nan 8.230 nan 0.000 0.356 116 G N 0.427 109.242 108.800 0.026 0.000 2.601 116 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.252 116 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.252 116 G C -0.461 174.448 174.900 0.015 0.000 1.294 116 G CA 0.425 45.535 45.100 0.018 0.000 0.912 116 G HN 1.055 nan 8.290 nan 0.000 0.574 117 E N 0.445 120.650 120.200 0.009 0.000 2.374 117 E HA 0.493 4.843 4.350 -0.000 0.000 0.260 117 E C 0.487 177.086 176.600 -0.001 0.000 1.101 117 E CA 0.270 56.673 56.400 0.004 0.000 0.907 117 E CB 0.893 30.594 29.700 0.003 0.000 1.014 117 E HN 2.169 nan 8.360 nan 0.000 0.427 118 G N 1.645 110.442 108.800 -0.005 0.000 3.363 118 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.685 118 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.685 118 G C -0.792 174.100 174.900 -0.014 0.000 1.199 118 G CA -0.984 44.108 45.100 -0.013 0.000 0.946 118 G HN 0.321 nan 8.290 nan 0.000 0.558 119 E N 0.556 120.746 120.200 -0.016 0.000 2.502 119 E HA 0.421 4.771 4.350 -0.000 0.000 0.261 119 E C 1.192 177.780 176.600 -0.020 0.000 0.974 119 E CA 0.734 57.125 56.400 -0.015 0.000 0.936 119 E CB 0.826 30.516 29.700 -0.017 0.000 0.926 119 E HN 1.269 nan 8.360 nan 0.000 0.459 120 A N 3.736 126.549 122.820 -0.012 0.000 2.346 120 A HA 0.284 4.604 4.320 -0.000 0.000 0.252 120 A C 0.166 177.737 177.584 -0.022 0.000 1.089 120 A CA -0.024 52.006 52.037 -0.011 0.000 0.797 120 A CB 0.450 19.452 19.000 0.004 0.000 1.047 120 A HN 0.500 nan 8.150 nan 0.000 0.494 121 K N 0.738 121.123 120.400 -0.026 0.000 2.471 121 K HA 0.397 4.717 4.320 -0.000 0.000 0.252 121 K C -2.917 173.674 176.600 -0.015 0.000 0.938 121 K CA -1.745 54.524 56.287 -0.030 0.000 0.796 121 K CB 2.013 34.480 32.500 -0.056 0.000 1.161 121 K HN 0.311 nan 8.250 nan 0.000 0.425 122 P HA -0.057 nan 4.420 nan 0.000 0.256 122 P C -1.447 175.857 177.300 0.006 0.000 1.189 122 P CA 0.249 63.349 63.100 -0.001 0.000 0.808 122 P CB 0.044 31.742 31.700 -0.003 0.000 0.793 123 L N 0.338 121.570 121.223 0.016 0.000 2.948 123 L HA 0.494 4.834 4.340 -0.000 0.000 0.248 123 L C -1.322 175.575 176.870 0.046 0.000 0.977 123 L CA -1.123 53.735 54.840 0.030 0.000 1.002 123 L CB 0.809 42.888 42.059 0.033 0.000 1.519 123 L HN -0.225 nan 8.230 nan 0.000 0.422 124 K N 1.126 121.557 120.400 0.052 0.000 2.298 124 K HA 0.649 4.969 4.320 -0.000 0.000 0.280 124 K C -0.707 175.950 176.600 0.095 0.000 1.032 124 K CA -0.268 56.058 56.287 0.065 0.000 0.958 124 K CB 1.857 34.387 32.500 0.049 0.000 0.978 124 K HN 0.760 nan 8.250 nan 0.000 0.472 125 V N 4.278 124.272 119.914 0.134 0.000 2.439 125 V HA 0.185 4.305 4.120 -0.000 0.000 0.277 125 V C -0.695 175.512 176.094 0.189 0.000 1.008 125 V CA -0.795 61.599 62.300 0.156 0.000 0.846 125 V CB 1.419 33.349 31.823 0.179 0.000 1.031 125 V HN 0.411 nan 8.190 nan 0.000 0.441 126 V N 6.381 126.352 119.914 0.096 0.000 2.715 126 V HA 0.815 4.935 4.120 -0.000 0.000 0.299 126 V C 0.841 176.895 176.094 -0.068 0.000 1.054 126 V CA 0.914 63.246 62.300 0.053 0.000 1.077 126 V CB 0.767 32.583 31.823 -0.012 0.000 0.972 126 V HN 1.267 nan 8.190 nan 0.000 0.484 127 A N 2.667 125.406 122.820 -0.135 0.000 2.515 127 A HA 0.655 4.975 4.320 -0.000 0.000 0.299 127 A C 0.132 177.533 177.584 -0.305 0.000 1.179 127 A CA -0.466 51.371 52.037 -0.333 0.000 0.656 127 A CB 1.054 19.561 19.000 -0.821 0.000 1.306 127 A HN 0.809 nan 8.150 nan 0.000 0.459 128 H N -0.525 118.517 119.070 -0.046 0.000 2.750 128 H HA 0.554 5.110 4.556 -0.000 0.000 0.263 128 H C 0.393 175.809 175.328 0.148 0.000 0.964 128 H CA 1.150 57.254 56.048 0.093 0.000 1.205 128 H CB 1.080 30.919 29.762 0.129 0.000 1.454 128 H HN 1.047 nan 8.280 nan 0.000 0.503 129 A N 0.612 123.498 122.820 0.110 0.000 2.580 129 A HA 0.474 4.794 4.320 -0.000 0.000 0.301 129 A C -1.794 175.765 177.584 -0.043 0.000 1.054 129 A CA -0.658 51.446 52.037 0.111 0.000 0.751 129 A CB 0.313 19.298 19.000 -0.025 0.000 1.275 129 A HN 0.066 nan 8.150 nan 0.000 0.403 130 F N 1.316 121.265 119.950 -0.002 0.000 2.538 130 F HA 0.677 5.204 4.527 -0.000 0.000 0.325 130 F C 1.125 176.912 175.800 -0.022 0.000 1.066 130 F CA -0.473 57.525 58.000 -0.003 0.000 0.946 130 F CB 2.413 41.413 39.000 -0.001 0.000 1.199 130 F HN 0.690 nan 8.300 nan 0.000 0.473 131 S N 0.451 116.250 115.700 0.165 0.000 2.632 131 S HA 0.296 4.766 4.470 -0.000 0.000 0.271 131 S C 0.671 175.317 174.600 0.078 0.000 1.260 131 S CA -0.819 57.429 58.200 0.080 0.000 1.010 131 S CB 1.462 64.689 63.200 0.044 0.000 0.965 131 S HN 0.747 nan 8.310 nan 0.000 0.534 132 K N 0.861 121.285 120.400 0.039 0.000 2.218 132 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 132 K C 2.223 178.835 176.600 0.020 0.000 1.046 132 K CA 1.430 57.730 56.287 0.022 0.000 0.933 132 K CB -0.322 32.184 32.500 0.009 0.000 0.728 132 K HN 0.609 nan 8.250 nan 0.000 0.454 133 S N 0.041 115.757 115.700 0.026 0.000 2.425 133 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 133 S C 1.953 176.573 174.600 0.034 0.000 1.024 133 S CA 0.717 58.931 58.200 0.022 0.000 0.951 133 S CB 0.020 63.232 63.200 0.019 0.000 0.796 133 S HN 0.347 nan 8.310 nan 0.000 0.498 134 A N 2.063 124.920 122.820 0.062 0.000 1.897 134 A HA 0.156 4.476 4.320 -0.000 0.000 0.215 134 A C 2.121 179.757 177.584 0.088 0.000 1.181 134 A CA 0.981 53.074 52.037 0.092 0.000 0.620 134 A CB -0.838 18.250 19.000 0.148 0.000 0.821 134 A HN 0.516 nan 8.150 nan 0.000 0.443 135 L N 0.400 121.663 121.223 0.067 0.000 2.043 135 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 135 L C 2.173 179.017 176.870 -0.042 0.000 1.075 135 L CA 2.459 57.274 54.840 -0.041 0.000 0.752 135 L CB -1.158 40.857 42.059 -0.073 0.000 0.891 135 L HN 0.547 nan 8.230 nan 0.000 0.432 136 E N -0.588 119.603 120.200 -0.015 0.000 2.028 136 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 136 E C 2.149 178.743 176.600 -0.010 0.000 0.988 136 E CA 1.065 57.455 56.400 -0.016 0.000 0.799 136 E CB -0.004 29.691 29.700 -0.009 0.000 0.755 136 E HN 0.462 nan 8.360 nan 0.000 0.447 137 K N 0.450 120.852 120.400 0.004 0.000 2.103 137 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 137 K C 2.201 178.804 176.600 0.004 0.000 1.048 137 K CA 0.848 57.139 56.287 0.006 0.000 0.930 137 K CB -0.141 32.367 32.500 0.014 0.000 0.716 137 K HN 0.051 nan 8.250 nan 0.000 0.444 138 L N 1.686 122.916 121.223 0.011 0.000 2.131 138 L HA -0.073 4.267 4.340 -0.000 0.000 0.206 138 L C 2.190 179.050 176.870 -0.017 0.000 1.087 138 L CA 1.557 56.403 54.840 0.009 0.000 0.767 138 L CB -0.303 41.779 42.059 0.039 0.000 0.917 138 L HN -0.011 nan 8.230 nan 0.000 0.441 139 K N 0.348 120.728 120.400 -0.034 0.000 2.228 139 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 139 K C 0.911 177.493 176.600 -0.029 0.000 1.045 139 K CA 1.127 57.388 56.287 -0.045 0.000 0.931 139 K CB -0.254 32.216 32.500 -0.049 0.000 0.727 139 K HN 0.402 nan 8.250 nan 0.000 0.458 140 A N 0.857 123.665 122.820 -0.019 0.000 3.048 140 A HA 0.442 4.762 4.320 -0.000 0.000 0.264 140 A C -0.201 177.376 177.584 -0.012 0.000 1.796 140 A CA 0.452 52.480 52.037 -0.015 0.000 1.445 140 A CB -1.010 17.983 19.000 -0.011 0.000 1.074 140 A HN 0.526 nan 8.150 nan 0.000 0.621 141 A N -0.317 122.495 122.820 -0.014 0.000 2.419 141 A HA 0.406 4.726 4.320 -0.000 0.000 0.262 141 A C 0.826 178.406 177.584 -0.008 0.000 1.352 141 A CA 0.728 52.759 52.037 -0.011 0.000 0.709 141 A CB -1.357 17.638 19.000 -0.008 0.000 1.150 141 A HN 2.730 nan 8.150 nan 0.000 0.329 142 G N -0.629 108.166 108.800 -0.009 0.000 2.348 142 G HA2 0.892 4.852 3.960 -0.000 0.000 0.296 142 G HA3 0.892 4.852 3.960 -0.000 0.000 0.296 142 G C 0.172 175.068 174.900 -0.007 0.000 1.258 142 G CA 0.621 45.721 45.100 -0.000 0.000 0.868 142 G HN 2.134 nan 8.290 nan 0.000 0.488 143 G N -1.564 107.241 108.800 0.009 0.000 2.667 143 G HA2 0.589 4.549 3.960 -0.000 0.000 0.310 143 G HA3 0.589 4.549 3.960 -0.000 0.000 0.310 143 G C -0.426 174.440 174.900 -0.057 0.000 1.259 143 G CA 0.151 45.249 45.100 -0.003 0.000 1.019 143 G HN 0.591 nan 8.290 nan 0.000 0.496 144 E N -0.207 119.937 120.200 -0.094 0.000 3.521 144 E HA 0.199 4.549 4.350 -0.000 0.000 0.183 144 E C -2.424 174.110 176.600 -0.109 0.000 0.981 144 E CA -1.112 55.115 56.400 -0.288 0.000 1.349 144 E CB 1.099 30.610 29.700 -0.314 0.000 1.102 144 E HN 0.156 nan 8.360 nan 0.000 0.449 145 P HA -0.006 nan 4.420 nan 0.000 0.258 145 P C -0.242 177.216 177.300 0.263 0.000 1.214 145 P CA 0.380 63.558 63.100 0.129 0.000 0.872 145 P CB 1.068 32.836 31.700 0.114 0.000 0.890 146 V N 5.038 125.058 119.914 0.177 0.000 6.094 146 V HA 0.366 4.486 4.120 -0.000 0.000 0.284 146 V C 1.133 177.289 176.094 0.103 0.000 1.600 146 V CA -0.293 62.164 62.300 0.262 0.000 0.675 146 V CB 0.357 32.355 31.823 0.291 0.000 1.453 146 V HN 0.412 nan 8.190 nan 0.000 0.402 147 L N 0.064 121.353 121.223 0.110 0.000 3.833 147 L HA -0.301 4.039 4.340 -0.000 0.000 0.053 147 L C 0.360 177.269 176.870 0.066 0.000 4.081 147 L CA 2.562 57.449 54.840 0.079 0.000 0.971 147 L CB -1.507 40.581 42.059 0.048 0.000 3.354 147 L HN 0.847 nan 8.230 nan 0.000 0.800 148 L N -1.016 120.221 121.223 0.024 0.000 0.591 148 L HA -0.215 4.125 4.340 -0.000 0.000 0.356 148 L C 0.102 177.011 176.870 0.065 0.000 1.007 148 L CA 0.949 55.791 54.840 0.003 0.000 1.223 148 L CB -0.641 41.338 42.059 -0.134 0.000 0.022 148 L HN 0.811 nan 8.230 nan 0.000 0.093 149 E N -1.471 118.767 120.200 0.064 0.000 7.544 149 E HA 0.251 4.601 4.350 -0.000 0.000 0.387 149 E C -0.580 176.044 176.600 0.041 0.000 0.583 149 E CA 0.901 57.339 56.400 0.063 0.000 1.114 149 E CB -0.943 28.808 29.700 0.083 0.000 0.941 149 E HN 1.343 nan 8.360 nan 0.000 0.262 150 A N 0.000 122.838 122.820 0.030 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.051 52.037 0.024 0.000 0.836 150 A CB 0.000 19.011 19.000 0.019 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486