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 3oi5_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 -0.471 120.752 121.223 -0.000 0.000 2.333 6 L HA 0.814 5.154 4.340 0.000 0.000 0.269 6 L C 0.871 177.741 176.870 -0.001 0.000 1.010 6 L CA -0.835 54.005 54.840 -0.001 0.000 0.818 6 L CB 2.203 44.262 42.059 -0.001 0.000 1.306 6 L HN 0.306 nan 8.230 nan 0.000 0.430 7 R N 1.321 121.821 120.500 -0.001 0.000 2.055 7 R HA 0.262 4.602 4.340 0.000 0.000 0.228 7 R C -1.427 174.872 176.300 -0.001 0.000 1.143 7 R CA 0.926 57.026 56.100 -0.001 0.000 0.945 7 R CB -1.601 28.698 30.300 -0.001 0.000 0.841 7 R HN 0.683 nan 8.270 nan 0.000 0.429 8 P HA -0.041 nan 4.420 nan 0.000 0.286 8 P C -0.813 176.487 177.300 -0.001 0.000 1.278 8 P CA -0.232 62.867 63.100 -0.001 0.000 0.785 8 P CB 0.016 31.716 31.700 -0.001 0.000 1.269 9 N N 0.811 119.510 118.700 -0.001 0.000 3.044 9 N HA -0.177 4.563 4.740 0.000 0.000 0.308 9 N C -1.521 173.988 175.510 -0.001 0.000 1.097 9 N CA 0.059 53.109 53.050 -0.001 0.000 0.828 9 N CB 0.106 38.592 38.487 -0.001 0.000 0.968 9 N HN 0.257 nan 8.380 nan 0.000 0.623 10 P HA 0.122 nan 4.420 nan 0.000 0.291 10 P C 0.431 177.731 177.300 -0.000 0.000 1.341 10 P CA 0.171 63.271 63.100 -0.000 0.000 0.999 10 P CB 0.386 32.086 31.700 -0.000 0.000 1.501 11 G N 1.943 110.743 108.800 -0.000 0.000 2.908 11 G HA2 -0.060 3.900 3.960 0.000 0.000 0.326 11 G HA3 -0.060 3.900 3.960 0.000 0.000 0.326 11 G C 0.481 175.381 174.900 -0.000 0.000 0.189 11 G CA 0.104 45.204 45.100 -0.000 0.000 1.233 11 G HN 0.525 nan 8.290 nan 0.000 0.373 12 A N 2.743 125.563 122.820 -0.000 0.000 2.553 12 A HA 0.337 4.657 4.320 0.000 0.000 0.258 12 A C 1.028 178.613 177.584 0.000 0.000 1.069 12 A CA 0.532 52.569 52.037 0.000 0.000 0.767 12 A CB -0.173 18.828 19.000 0.000 0.000 0.997 12 A HN 1.823 nan 8.150 nan 0.000 0.512 13 N N 2.055 120.755 118.700 0.001 0.000 2.427 13 N HA 0.121 4.861 4.740 0.000 0.000 0.269 13 N C 0.110 175.621 175.510 0.001 0.000 1.235 13 N CA -0.012 53.038 53.050 0.001 0.000 0.934 13 N CB -0.096 38.392 38.487 0.001 0.000 1.121 13 N HN 0.596 nan 8.380 nan 0.000 0.480 14 K N 1.655 122.056 120.400 0.001 0.000 3.034 14 K HA -0.280 4.040 4.320 0.000 0.000 0.255 14 K C -0.372 176.229 176.600 0.002 0.000 0.903 14 K CA 0.842 57.130 56.287 0.001 0.000 0.667 14 K CB -1.111 31.390 32.500 0.001 0.000 1.335 14 K HN 0.791 nan 8.250 nan 0.000 0.479 15 R N -1.242 119.259 120.500 0.002 0.000 2.535 15 R HA -0.039 4.301 4.340 0.000 0.000 0.078 15 R C 0.992 177.294 176.300 0.002 0.000 0.595 15 R CA 0.060 56.162 56.100 0.002 0.000 0.757 15 R CB -0.164 30.138 30.300 0.003 0.000 0.929 15 R HN 0.286 nan 8.270 nan 0.000 0.611 16 R N 1.859 122.360 120.500 0.002 0.000 2.061 16 R HA -0.020 4.320 4.340 0.000 0.000 0.230 16 R C 0.198 176.499 176.300 0.002 0.000 1.140 16 R CA 1.897 57.998 56.100 0.002 0.000 0.940 16 R CB -0.024 30.277 30.300 0.001 0.000 0.839 16 R HN 0.168 nan 8.270 nan 0.000 0.429 17 K N -0.075 120.326 120.400 0.002 0.000 3.069 17 K HA -0.160 4.160 4.320 0.000 0.000 0.267 17 K C 0.385 176.986 176.600 0.002 0.000 1.082 17 K CA 0.597 56.885 56.287 0.002 0.000 0.782 17 K CB -0.708 31.794 32.500 0.003 0.000 1.230 17 K HN 0.295 nan 8.250 nan 0.000 0.488 18 R N 0.770 121.271 120.500 0.001 0.000 2.476 18 R HA -0.120 4.220 4.340 0.000 0.000 0.214 18 R C 0.165 176.466 176.300 0.001 0.000 1.196 18 R CA 1.179 57.280 56.100 0.001 0.000 1.172 18 R CB -0.602 29.698 30.300 0.001 0.000 0.796 18 R HN 0.172 nan 8.270 nan 0.000 0.491 19 V N 0.031 119.946 119.914 0.001 0.000 2.157 19 V HA 0.197 4.317 4.120 0.000 0.000 0.241 19 V C 1.270 177.365 176.094 0.002 0.000 1.349 19 V CA -0.510 61.790 62.300 0.001 0.000 1.319 19 V CB -0.176 31.648 31.823 0.001 0.000 1.421 19 V HN 0.159 nan 8.190 nan 0.000 0.501 20 G N 3.590 112.390 108.800 0.001 0.000 2.670 20 G HA2 0.186 4.146 3.960 0.000 0.000 0.233 20 G HA3 0.186 4.146 3.960 0.000 0.000 0.233 20 G C 0.450 175.349 174.900 -0.001 0.000 1.251 20 G CA -0.464 44.636 45.100 0.000 0.000 0.849 20 G HN 0.906 nan 8.290 nan 0.000 0.588 21 R N 1.777 122.275 120.500 -0.003 0.000 2.272 21 R HA 0.378 4.718 4.340 0.000 0.000 0.323 21 R C 0.181 176.473 176.300 -0.012 0.000 1.002 21 R CA -0.335 55.762 56.100 -0.005 0.000 0.900 21 R CB 0.451 30.749 30.300 -0.004 0.000 1.151 21 R HN 0.544 nan 8.270 nan 0.000 0.507 22 G N 3.815 112.610 108.800 -0.008 0.000 2.340 22 G HA2 0.262 4.222 3.960 0.000 0.000 0.245 22 G HA3 0.262 4.222 3.960 0.000 0.000 0.245 22 G C -1.949 172.943 174.900 -0.014 0.000 1.294 22 G CA -0.951 44.143 45.100 -0.011 0.000 0.896 22 G HN 0.515 nan 8.290 nan 0.000 0.522 23 P HA 0.192 nan 4.420 nan 0.000 0.267 23 P C 0.723 178.011 177.300 -0.019 0.000 1.289 23 P CA 0.012 63.093 63.100 -0.032 0.000 0.866 23 P CB 1.095 32.759 31.700 -0.060 0.000 1.309 24 G N 0.234 109.027 108.800 -0.011 0.000 2.377 24 G HA2 0.501 4.461 3.960 0.000 0.000 0.316 24 G HA3 0.501 4.461 3.960 0.000 0.000 0.316 24 G C 0.005 174.908 174.900 0.004 0.000 1.115 24 G CA 0.005 45.103 45.100 -0.004 0.000 0.952 24 G HN 0.214 nan 8.290 nan 0.000 0.441 25 S N 1.083 116.789 115.700 0.011 0.000 4.107 25 S HA 0.685 5.155 4.470 0.000 0.000 0.275 25 S C 0.640 175.256 174.600 0.027 0.000 1.010 25 S CA 0.458 58.671 58.200 0.022 0.000 1.267 25 S CB 0.687 63.907 63.200 0.035 0.000 1.820 25 S HN 1.500 nan 8.310 nan 0.000 0.449 26 G N 0.109 108.938 108.800 0.049 0.000 4.541 26 G HA2 0.404 4.364 3.960 0.000 0.000 0.246 26 G HA3 0.404 4.364 3.960 0.000 0.000 0.246 26 G C -0.591 174.356 174.900 0.077 0.000 1.034 26 G CA 0.068 45.194 45.100 0.044 0.000 0.818 26 G HN 0.978 nan 8.290 nan 0.000 0.359 27 H N -0.787 118.280 119.070 -0.005 0.000 2.856 27 H HA 0.545 5.101 4.556 -0.000 0.000 0.355 27 H C 0.705 176.030 175.328 -0.005 0.000 1.079 27 H CA 0.546 56.592 56.048 -0.004 0.000 1.240 27 H CB 1.641 31.401 29.762 -0.002 0.000 1.701 27 H HN 0.736 nan 8.280 nan 0.000 0.527 28 G N 3.262 112.050 108.800 -0.020 0.000 2.603 28 G HA2 -0.267 3.693 3.960 0.000 0.000 0.245 28 G HA3 -0.267 3.693 3.960 0.000 0.000 0.245 28 G C -1.003 173.892 174.900 -0.007 0.000 1.195 28 G CA -0.275 44.861 45.100 0.059 0.000 0.953 28 G HN 0.653 nan 8.290 nan 0.000 0.566 29 K N 2.080 122.487 120.400 0.011 0.000 2.436 29 K HA 0.635 4.955 4.320 0.000 0.000 0.282 29 K C 0.443 177.035 176.600 -0.014 0.000 1.044 29 K CA 1.018 57.294 56.287 -0.018 0.000 1.028 29 K CB 0.670 33.154 32.500 -0.027 0.000 0.919 29 K HN 0.810 nan 8.250 nan 0.000 0.474 30 T N -0.025 114.514 114.554 -0.024 0.000 2.661 30 T HA 0.553 4.903 4.350 0.000 0.000 0.305 30 T C 0.451 175.141 174.700 -0.016 0.000 1.441 30 T CA -0.455 61.635 62.100 -0.015 0.000 0.999 30 T CB 0.950 69.809 68.868 -0.015 0.000 1.650 30 T HN 0.427 nan 8.240 nan 0.000 0.489 31 A N 0.947 123.761 122.820 -0.010 0.000 4.346 31 A HA -0.376 3.944 4.320 0.000 0.000 0.347 31 A C 2.100 179.678 177.584 -0.009 0.000 1.963 31 A CA 4.453 56.486 52.037 -0.008 0.000 0.814 31 A CB -2.789 16.207 19.000 -0.007 0.000 1.285 31 A HN 1.682 nan 8.150 nan 0.000 0.412 32 T N -2.772 111.777 114.554 -0.008 0.000 2.822 32 T HA 0.161 4.511 4.350 0.000 0.000 0.270 32 T C 0.933 175.623 174.700 -0.016 0.000 1.064 32 T CA 1.802 63.898 62.100 -0.006 0.000 1.131 32 T CB -0.264 68.605 68.868 0.002 0.000 0.858 32 T HN 1.543 nan 8.240 nan 0.000 0.483 33 R N -0.132 120.351 120.500 -0.029 0.000 0.981 33 R HA 0.080 4.420 4.340 0.000 0.000 0.433 33 R C 0.367 176.606 176.300 -0.102 0.000 1.362 33 R CA 0.605 56.672 56.100 -0.055 0.000 1.069 33 R CB -1.324 28.946 30.300 -0.049 0.000 3.202 33 R HN 0.760 nan 8.270 nan 0.000 0.525 34 G N 5.236 113.939 108.800 -0.161 0.000 2.653 34 G HA2 -0.083 3.877 3.960 0.000 0.000 0.282 34 G HA3 -0.083 3.877 3.960 0.000 0.000 0.282 34 G C 0.256 174.876 174.900 -0.466 0.000 0.504 34 G CA 1.170 46.084 45.100 -0.310 0.000 1.116 34 G HN 1.567 nan 8.290 nan 0.000 0.237 35 H N 0.337 119.407 119.070 0.000 0.000 2.104 35 H HA -0.205 4.351 4.556 -0.000 0.000 0.298 35 H C 0.355 175.683 175.328 0.001 0.000 0.809 35 H CA 1.292 57.340 56.048 -0.000 0.000 0.987 35 H CB -0.780 28.982 29.762 0.001 0.000 1.542 35 H HN 0.712 nan 8.280 nan 0.000 0.279 36 K N 2.002 122.459 120.400 0.095 0.000 2.410 36 K HA 0.191 4.511 4.320 0.000 0.000 0.204 36 K C 1.917 178.552 176.600 0.059 0.000 1.268 36 K CA 0.162 56.500 56.287 0.084 0.000 0.896 36 K CB 0.307 32.831 32.500 0.040 0.000 1.401 36 K HN 0.579 nan 8.250 nan 0.000 0.479 37 G N 2.358 111.181 108.800 0.039 0.000 2.249 37 G HA2 -0.401 3.559 3.960 0.000 0.000 0.269 37 G HA3 -0.401 3.559 3.960 0.000 0.000 0.269 37 G C 0.666 175.576 174.900 0.017 0.000 0.979 37 G CA 2.178 47.293 45.100 0.026 0.000 0.644 37 G HN 0.566 nan 8.290 nan 0.000 0.546 38 Q N -4.155 115.655 119.800 0.017 0.000 1.650 38 Q HA 0.633 4.973 4.340 0.000 0.000 0.145 38 Q C 0.193 176.199 176.000 0.010 0.000 0.480 38 Q CA -0.027 55.784 55.803 0.013 0.000 0.791 38 Q CB 0.721 29.468 28.738 0.014 0.000 0.867 38 Q HN 0.239 nan 8.270 nan 0.000 0.209 39 K N -0.763 119.645 120.400 0.012 0.000 3.663 39 K HA 0.138 4.458 4.320 0.000 0.000 0.413 39 K C -0.679 175.928 176.600 0.011 0.000 1.089 39 K CA 0.423 56.716 56.287 0.010 0.000 0.860 39 K CB 0.368 32.871 32.500 0.005 0.000 1.492 39 K HN 0.340 nan 8.250 nan 0.000 0.517 40 S N 0.368 116.073 115.700 0.008 0.000 3.131 40 S HA -0.248 4.222 4.470 0.000 0.000 0.395 40 S C -0.270 174.340 174.600 0.017 0.000 1.070 40 S CA 1.534 59.740 58.200 0.010 0.000 1.076 40 S CB -0.588 62.616 63.200 0.006 0.000 0.879 40 S HN 0.248 nan 8.310 nan 0.000 0.521 41 R N 0.677 121.190 120.500 0.021 0.000 2.415 41 R HA 0.400 4.740 4.340 0.000 0.000 0.292 41 R C 0.166 176.481 176.300 0.025 0.000 1.295 41 R CA 0.287 56.406 56.100 0.031 0.000 1.137 41 R CB 0.551 30.877 30.300 0.044 0.000 1.135 41 R HN 0.359 nan 8.270 nan 0.000 0.560 42 S N -1.380 114.332 115.700 0.020 0.000 2.906 42 S HA 0.198 4.668 4.470 0.000 0.000 0.195 42 S C 0.621 175.229 174.600 0.012 0.000 0.778 42 S CA -0.036 58.172 58.200 0.014 0.000 0.980 42 S CB -0.032 63.174 63.200 0.011 0.000 1.469 42 S HN 0.749 nan 8.310 nan 0.000 0.550 43 G N -0.487 108.322 108.800 0.014 0.000 2.143 43 G HA2 0.412 4.372 3.960 0.000 0.000 0.175 43 G HA3 0.412 4.372 3.960 0.000 0.000 0.175 43 G C 0.549 175.458 174.900 0.015 0.000 1.004 43 G CA -0.050 45.057 45.100 0.013 0.000 0.671 43 G HN 2.199 nan 8.290 nan 0.000 0.512 44 G N -0.950 107.861 108.800 0.019 0.000 1.950 44 G HA2 0.506 4.466 3.960 0.000 0.000 0.231 44 G HA3 0.506 4.466 3.960 0.000 0.000 0.231 44 G C -0.484 174.430 174.900 0.023 0.000 1.685 44 G CA -0.030 45.083 45.100 0.022 0.000 0.922 44 G HN 0.783 nan 8.290 nan 0.000 0.717 45 L N 1.200 122.441 121.223 0.029 0.000 2.994 45 L HA 0.675 5.015 4.340 0.000 0.000 0.198 45 L C 1.705 178.598 176.870 0.038 0.000 1.530 45 L CA -0.751 54.107 54.840 0.030 0.000 1.565 45 L CB 1.488 43.567 42.059 0.033 0.000 2.470 45 L HN 0.682 nan 8.230 nan 0.000 0.564 46 K N -1.259 119.170 120.400 0.049 0.000 2.363 46 K HA 0.113 4.433 4.320 0.000 0.000 0.215 46 K C 0.182 176.865 176.600 0.139 0.000 1.179 46 K CA 0.462 56.799 56.287 0.083 0.000 0.856 46 K CB 0.484 33.013 32.500 0.048 0.000 1.371 46 K HN 0.568 nan 8.250 nan 0.000 0.455 47 D N -1.209 119.272 120.400 0.134 0.000 3.100 47 D HA 0.104 4.744 4.640 0.000 0.000 0.197 47 D C -1.499 174.839 176.300 0.062 0.000 1.362 47 D CA -0.363 53.704 54.000 0.113 0.000 1.477 47 D CB 0.220 41.107 40.800 0.144 0.000 1.048 47 D HN 0.016 nan 8.370 nan 0.000 0.186 48 P HA 0.016 nan 4.420 nan 0.000 0.217 48 P C 0.674 178.005 177.300 0.050 0.000 1.154 48 P CA 0.741 63.881 63.100 0.067 0.000 0.841 48 P CB 0.444 32.168 31.700 0.040 0.000 0.788 49 R N 0.141 120.651 120.500 0.016 0.000 2.684 49 R HA -0.294 4.046 4.340 0.000 0.000 0.368 49 R C 2.458 178.744 176.300 -0.024 0.000 0.875 49 R CA 3.176 59.268 56.100 -0.013 0.000 0.352 49 R CB -1.324 28.955 30.300 -0.036 0.000 0.611 49 R HN 0.366 nan 8.270 nan 0.000 0.245 50 R N -0.196 120.253 120.500 -0.086 0.000 2.075 50 R HA 0.042 4.382 4.340 0.000 0.000 0.226 50 R C 0.607 176.912 176.300 0.008 0.000 1.114 50 R CA 0.804 56.828 56.100 -0.127 0.000 0.972 50 R CB -0.225 29.871 30.300 -0.341 0.000 0.869 50 R HN 0.065 nan 8.270 nan 0.000 0.437 51 F N 1.989 121.939 119.950 0.000 0.000 2.396 51 F HA 0.377 4.904 4.527 0.000 0.000 0.343 51 F C -0.240 175.560 175.800 -0.001 0.000 1.104 51 F CA -0.319 57.681 58.000 -0.000 0.000 1.161 51 F CB 1.120 40.121 39.000 0.001 0.000 1.146 51 F HN 0.149 nan 8.300 nan 0.000 0.522 52 E N 0.514 120.848 120.200 0.223 0.000 5.411 52 E HA 0.373 4.723 4.350 0.000 0.000 0.482 52 E C 0.010 176.631 176.600 0.035 0.000 1.119 52 E CA 0.397 56.845 56.400 0.080 0.000 2.417 52 E CB -0.339 29.403 29.700 0.071 0.000 0.880 52 E HN 0.649 nan 8.360 nan 0.000 0.398 53 G N 0.986 109.784 108.800 -0.004 0.000 4.276 53 G HA2 0.458 4.418 3.960 0.000 0.000 0.178 53 G HA3 0.458 4.418 3.960 0.000 0.000 0.178 53 G C 0.775 175.654 174.900 -0.035 0.000 0.785 53 G CA 0.760 45.853 45.100 -0.012 0.000 0.853 53 G HN 1.606 nan 8.290 nan 0.000 0.428 54 G N 0.167 108.935 108.800 -0.053 0.000 2.167 54 G HA2 -0.164 3.796 3.960 0.000 0.000 0.194 54 G HA3 -0.164 3.796 3.960 0.000 0.000 0.194 54 G C 0.520 175.401 174.900 -0.032 0.000 1.027 54 G CA 1.141 46.201 45.100 -0.067 0.000 0.717 54 G HN 0.788 nan 8.290 nan 0.000 0.501 55 R N -0.604 119.889 120.500 -0.012 0.000 2.013 55 R HA 0.577 4.917 4.340 0.000 0.000 0.198 55 R C 1.229 177.538 176.300 0.015 0.000 1.407 55 R CA 1.161 57.263 56.100 0.004 0.000 1.140 55 R CB 0.423 30.730 30.300 0.012 0.000 1.011 55 R HN 0.489 nan 8.270 nan 0.000 0.472 56 S N -0.923 114.798 115.700 0.034 0.000 4.701 56 S HA 0.005 4.475 4.470 0.000 0.000 0.036 56 S C -0.095 174.534 174.600 0.049 0.000 0.861 56 S CA 0.290 58.514 58.200 0.039 0.000 0.893 56 S CB -0.742 62.472 63.200 0.024 0.000 0.337 56 S HN 0.624 nan 8.310 nan 0.000 0.804 57 T N 0.960 115.558 114.554 0.073 0.000 11.912 57 T HA -0.384 3.966 4.350 0.000 0.000 0.419 57 T C 0.722 175.449 174.700 0.046 0.000 1.441 57 T CA 2.500 64.649 62.100 0.081 0.000 2.397 57 T CB -1.448 67.476 68.868 0.093 0.000 2.874 57 T HN 1.424 nan 8.240 nan 0.000 0.903 58 T N -0.164 114.411 114.554 0.035 0.000 4.460 58 T HA -0.055 4.295 4.350 0.000 0.000 0.338 58 T C 0.056 174.768 174.700 0.021 0.000 0.761 58 T CA 0.601 62.715 62.100 0.022 0.000 2.009 58 T CB -1.614 67.264 68.868 0.016 0.000 1.894 58 T HN 0.597 nan 8.240 nan 0.000 0.982 59 L N 0.052 121.291 121.223 0.028 0.000 3.069 59 L HA 0.487 4.827 4.340 0.000 0.000 0.271 59 L C 1.866 178.749 176.870 0.022 0.000 1.201 59 L CA -0.081 54.773 54.840 0.023 0.000 1.015 59 L CB 0.054 42.136 42.059 0.038 0.000 1.371 59 L HN 0.413 nan 8.230 nan 0.000 0.574 60 M N -0.047 119.565 119.600 0.020 0.000 2.394 60 M HA -0.016 4.464 4.480 0.000 0.000 0.264 60 M C 0.335 176.642 176.300 0.011 0.000 1.073 60 M CA 0.698 56.007 55.300 0.016 0.000 1.111 60 M CB -0.154 32.455 32.600 0.015 0.000 1.401 60 M HN 0.220 nan 8.290 nan 0.000 0.448 61 R N 1.863 122.369 120.500 0.009 0.000 2.490 61 R HA 0.372 4.712 4.340 0.000 0.000 0.278 61 R C -0.298 176.005 176.300 0.005 0.000 1.069 61 R CA -0.395 55.708 56.100 0.006 0.000 1.080 61 R CB -0.275 30.027 30.300 0.004 0.000 1.030 61 R HN 0.040 nan 8.270 nan 0.000 0.491 62 L N 0.846 122.071 121.223 0.004 0.000 2.417 62 L HA 0.413 4.753 4.340 0.000 0.000 0.268 62 L C -1.503 175.368 176.870 0.002 0.000 1.158 62 L CA -1.688 53.154 54.840 0.004 0.000 0.819 62 L CB -0.363 41.698 42.059 0.003 0.000 1.112 62 L HN 0.660 nan 8.230 nan 0.000 0.458 63 P HA 0.168 nan 4.420 nan 0.000 0.208 63 P C 0.581 177.881 177.300 0.001 0.000 1.837 63 P CA -0.450 62.651 63.100 0.001 0.000 0.953 63 P CB 0.629 32.330 31.700 0.001 0.000 1.870 64 K N 1.511 121.912 120.400 0.001 0.000 2.362 64 K HA -0.145 4.175 4.320 0.000 0.000 0.202 64 K C 0.720 177.320 176.600 0.001 0.000 1.045 64 K CA 0.336 56.624 56.287 0.001 0.000 0.936 64 K CB -0.167 32.334 32.500 0.001 0.000 0.747 64 K HN 0.156 nan 8.250 nan 0.000 0.467 65 R N 1.161 121.661 120.500 0.000 0.000 2.723 65 R HA -0.040 4.300 4.340 0.000 0.000 0.358 65 R C 0.544 176.844 176.300 0.001 0.000 0.966 65 R CA 0.226 56.326 56.100 0.000 0.000 1.022 65 R CB -0.299 30.000 30.300 -0.001 0.000 0.945 65 R HN 0.280 nan 8.270 nan 0.000 0.420 66 G N 2.956 111.757 108.800 0.001 0.000 2.624 66 G HA2 0.084 4.044 3.960 0.000 0.000 0.217 66 G HA3 0.084 4.044 3.960 0.000 0.000 0.217 66 G C -0.207 174.694 174.900 0.002 0.000 1.506 66 G CA -0.643 44.458 45.100 0.002 0.000 1.072 66 G HN 0.687 nan 8.290 nan 0.000 0.568 67 M N 0.338 119.939 119.600 0.003 0.000 3.590 67 M HA -0.193 4.287 4.480 0.000 0.000 0.160 67 M C 0.694 176.995 176.300 0.002 0.000 1.460 67 M CA 1.110 56.412 55.300 0.003 0.000 0.958 67 M CB -0.846 31.757 32.600 0.004 0.000 1.312 67 M HN 0.710 nan 8.290 nan 0.000 0.501 68 Q N 2.211 122.012 119.800 0.002 0.000 2.063 68 Q HA 0.556 4.896 4.340 0.000 0.000 0.258 68 Q C 0.162 176.162 176.000 -0.000 0.000 0.855 68 Q CA -0.122 55.681 55.803 0.000 0.000 1.057 68 Q CB 0.611 29.349 28.738 -0.000 0.000 1.267 68 Q HN 1.037 nan 8.270 nan 0.000 0.419 69 G N 0.989 109.790 108.800 0.000 0.000 2.952 69 G HA2 -0.008 3.952 3.960 0.000 0.000 0.431 69 G HA3 -0.008 3.952 3.960 0.000 0.000 0.431 69 G C -1.474 173.425 174.900 -0.000 0.000 1.325 69 G CA -0.739 44.361 45.100 -0.001 0.000 1.146 69 G HN 0.218 nan 8.290 nan 0.000 0.581 70 Q N 0.518 120.318 119.800 -0.000 0.000 2.293 70 Q HA 0.742 5.082 4.340 0.000 0.000 0.216 70 Q C 1.421 177.421 176.000 -0.001 0.000 1.003 70 Q CA -0.022 55.781 55.803 -0.000 0.000 0.995 70 Q CB 1.844 30.582 28.738 0.001 0.000 1.172 70 Q HN 0.886 nan 8.270 nan 0.000 0.518 71 V N 1.057 120.970 119.914 -0.001 0.000 2.453 71 V HA -0.030 4.090 4.120 0.000 0.000 0.247 71 V C -1.098 174.994 176.094 -0.003 0.000 1.048 71 V CA 1.501 63.800 62.300 -0.002 0.000 1.049 71 V CB -0.811 31.011 31.823 -0.001 0.000 0.672 71 V HN 0.897 nan 8.190 nan 0.000 0.457 72 P HA 0.339 nan 4.420 nan 0.000 0.257 72 P C 0.882 178.179 177.300 -0.005 0.000 1.241 72 P CA 1.185 64.282 63.100 -0.004 0.000 0.816 72 P CB 0.208 31.905 31.700 -0.005 0.000 1.150 73 G N 1.477 110.274 108.800 -0.004 0.000 2.531 73 G HA2 -0.302 3.658 3.960 0.000 0.000 0.274 73 G HA3 -0.302 3.658 3.960 0.000 0.000 0.274 73 G C -0.235 174.663 174.900 -0.004 0.000 1.159 73 G CA 0.142 45.240 45.100 -0.004 0.000 0.969 73 G HN 0.542 nan 8.290 nan 0.000 0.554 74 E N 1.524 121.720 120.200 -0.006 0.000 3.311 74 E HA 0.098 4.448 4.350 0.000 0.000 0.264 74 E C 0.816 177.412 176.600 -0.007 0.000 0.875 74 E CA 0.945 57.341 56.400 -0.007 0.000 0.969 74 E CB -0.245 29.449 29.700 -0.011 0.000 0.910 74 E HN 1.064 nan 8.360 nan 0.000 0.548 75 I N 2.090 122.658 120.570 -0.004 0.000 2.378 75 I HA 0.360 4.530 4.170 0.000 0.000 0.291 75 I C -0.029 176.085 176.117 -0.004 0.000 0.992 75 I CA -1.252 60.046 61.300 -0.002 0.000 1.154 75 I CB 1.259 39.261 38.000 0.004 0.000 1.315 75 I HN 0.400 nan 8.210 nan 0.000 0.448 76 K N 7.707 128.101 120.400 -0.010 0.000 2.166 76 K HA 0.136 4.456 4.320 0.000 0.000 0.273 76 K C 0.115 176.715 176.600 -0.001 0.000 1.095 76 K CA -0.059 56.217 56.287 -0.019 0.000 0.985 76 K CB 0.088 32.568 32.500 -0.033 0.000 1.172 76 K HN 0.738 nan 8.250 nan 0.000 0.401 77 R N 3.442 123.950 120.500 0.013 0.000 2.573 77 R HA 0.531 4.871 4.340 0.000 0.000 0.272 77 R C -2.227 174.104 176.300 0.051 0.000 1.009 77 R CA -1.998 54.128 56.100 0.043 0.000 1.059 77 R CB 0.011 30.346 30.300 0.058 0.000 1.112 77 R HN 0.306 nan 8.270 nan 0.000 0.517 78 P HA 0.169 nan 4.420 nan 0.000 0.275 78 P C -0.981 176.353 177.300 0.057 0.000 1.228 78 P CA -0.335 62.833 63.100 0.115 0.000 0.786 78 P CB 0.761 32.507 31.700 0.076 0.000 0.927 79 R N 1.728 122.242 120.500 0.024 0.000 2.514 79 R HA 0.504 4.844 4.340 0.000 0.000 0.301 79 R C -0.786 175.393 176.300 -0.201 0.000 0.962 79 R CA -0.603 55.502 56.100 0.008 0.000 0.882 79 R CB 1.196 31.521 30.300 0.042 0.000 1.143 79 R HN 0.467 nan 8.270 nan 0.000 0.452 80 Y N 1.215 121.507 120.300 -0.013 0.000 2.328 80 Y HA 0.159 4.709 4.550 0.000 0.000 0.333 80 Y C 0.113 175.995 175.900 -0.030 0.000 0.958 80 Y CA -0.816 57.254 58.100 -0.051 0.000 1.167 80 Y CB 1.992 40.420 38.460 -0.054 0.000 1.151 80 Y HN 0.467 nan 8.280 nan 0.000 0.470 81 Q N 2.709 122.548 119.800 0.065 0.000 2.322 81 Q HA 0.503 4.843 4.340 0.000 0.000 0.256 81 Q C -0.034 175.993 176.000 0.045 0.000 0.960 81 Q CA -0.416 55.415 55.803 0.047 0.000 0.934 81 Q CB 1.139 29.889 28.738 0.020 0.000 1.200 81 Q HN 0.842 nan 8.270 nan 0.000 0.435 82 G N 2.285 111.108 108.800 0.038 0.000 2.390 82 G HA2 0.448 4.408 3.960 0.000 0.000 0.270 82 G HA3 0.448 4.408 3.960 0.000 0.000 0.270 82 G C -1.296 173.606 174.900 0.003 0.000 1.211 82 G CA -0.414 44.695 45.100 0.015 0.000 0.842 82 G HN 0.669 nan 8.290 nan 0.000 0.519 83 V N 4.202 124.109 119.914 -0.013 0.000 2.419 83 V HA 0.316 4.436 4.120 0.000 0.000 0.287 83 V C -0.004 176.081 176.094 -0.014 0.000 1.017 83 V CA -1.255 61.041 62.300 -0.007 0.000 0.844 83 V CB 0.632 32.455 31.823 -0.001 0.000 1.011 83 V HN 0.801 nan 8.190 nan 0.000 0.429 84 N N 5.599 124.296 118.700 -0.005 0.000 2.292 84 N HA -0.002 4.738 4.740 0.000 0.000 0.258 84 N C 1.426 176.930 175.510 -0.009 0.000 1.261 84 N CA 0.625 53.672 53.050 -0.004 0.000 0.845 84 N CB 1.017 39.504 38.487 0.001 0.000 1.064 84 N HN 0.888 nan 8.380 nan 0.000 0.471 85 L N 1.587 122.804 121.223 -0.010 0.000 2.633 85 L HA -0.065 4.275 4.340 0.000 0.000 0.235 85 L C 2.021 178.871 176.870 -0.032 0.000 1.163 85 L CA 1.052 55.879 54.840 -0.023 0.000 0.859 85 L CB -0.262 41.795 42.059 -0.004 0.000 0.973 85 L HN 0.541 nan 8.230 nan 0.000 0.451 86 K N 0.860 121.250 120.400 -0.017 0.000 2.025 86 K HA -0.167 4.153 4.320 0.000 0.000 0.207 86 K C 1.228 177.821 176.600 -0.011 0.000 1.049 86 K CA 1.832 58.111 56.287 -0.013 0.000 0.933 86 K CB -0.023 32.475 32.500 -0.004 0.000 0.714 86 K HN 0.336 nan 8.250 nan 0.000 0.438 87 D N 0.707 121.107 120.400 -0.001 0.000 2.363 87 D HA -0.075 4.564 4.640 0.000 0.000 0.220 87 D C 1.577 177.887 176.300 0.018 0.000 0.994 87 D CA 0.381 54.392 54.000 0.019 0.000 0.890 87 D CB 0.275 41.092 40.800 0.028 0.000 0.906 87 D HN 0.175 nan 8.370 nan 0.000 0.530 88 L N 0.692 121.892 121.223 -0.038 0.000 2.200 88 L HA 0.211 4.551 4.340 0.000 0.000 0.200 88 L C 1.967 178.652 176.870 -0.308 0.000 1.072 88 L CA 0.750 55.512 54.840 -0.130 0.000 0.787 88 L CB -0.625 41.358 42.059 -0.125 0.000 0.957 88 L HN -0.093 nan 8.230 nan 0.000 0.459 89 A N -0.578 122.124 122.820 -0.198 0.000 2.292 89 A HA -0.184 4.136 4.320 0.000 0.000 0.209 89 A C 1.961 179.461 177.584 -0.140 0.000 1.209 89 A CA 0.460 52.378 52.037 -0.198 0.000 0.746 89 A CB -1.034 17.907 19.000 -0.098 0.000 0.764 89 A HN 0.359 nan 8.150 nan 0.000 0.492 90 R N -0.320 120.131 120.500 -0.081 0.000 2.400 90 R HA 0.063 4.403 4.340 0.000 0.000 0.207 90 R C -0.590 175.936 176.300 0.377 0.000 1.192 90 R CA 0.884 57.070 56.100 0.145 0.000 1.181 90 R CB -0.976 29.480 30.300 0.259 0.000 0.947 90 R HN 0.664 nan 8.270 nan 0.000 0.479 91 F N -4.603 115.352 119.950 0.009 0.000 3.601 91 F HA 0.325 4.852 4.527 0.000 0.000 0.320 91 F C -1.388 174.418 175.800 0.010 0.000 0.977 91 F CA -1.325 56.680 58.000 0.009 0.000 0.806 91 F CB 0.523 39.528 39.000 0.008 0.000 1.789 91 F HN -0.194 nan 8.300 nan 0.000 0.434 92 E N -0.224 120.136 120.200 0.267 0.000 2.412 92 E HA 0.699 5.049 4.350 0.000 0.000 0.255 92 E C 0.124 176.883 176.600 0.266 0.000 0.933 92 E CA -0.404 56.078 56.400 0.137 0.000 0.823 92 E CB 2.277 32.025 29.700 0.079 0.000 1.352 92 E HN 1.530 nan 8.360 nan 0.000 0.406 93 G N 0.992 109.879 108.800 0.145 0.000 2.516 93 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 93 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 93 G C -0.699 174.278 174.900 0.128 0.000 1.165 93 G CA 0.093 45.279 45.100 0.143 0.000 1.013 93 G HN 0.528 nan 8.290 nan 0.000 0.590 94 E N 0.170 120.462 120.200 0.154 0.000 3.108 94 E HA 0.458 4.808 4.350 0.000 0.000 0.228 94 E C 0.316 177.019 176.600 0.171 0.000 1.176 94 E CA -0.279 56.194 56.400 0.122 0.000 0.881 94 E CB 0.904 30.650 29.700 0.077 0.000 1.354 94 E HN 1.242 nan 8.360 nan 0.000 0.400 95 V N 2.550 122.609 119.914 0.242 0.000 2.763 95 V HA 0.427 4.548 4.120 0.000 0.000 0.306 95 V C -0.199 175.983 176.094 0.146 0.000 1.059 95 V CA 1.112 63.588 62.300 0.294 0.000 1.138 95 V CB 1.001 32.994 31.823 0.282 0.000 0.940 95 V HN 0.631 nan 8.190 nan 0.000 0.489 96 T N 3.407 118.035 114.554 0.123 0.000 2.816 96 T HA 0.675 5.025 4.350 0.000 0.000 0.299 96 T C -3.224 171.503 174.700 0.045 0.000 1.230 96 T CA -1.818 60.317 62.100 0.060 0.000 1.007 96 T CB 1.780 70.674 68.868 0.043 0.000 1.289 96 T HN 0.578 nan 8.240 nan 0.000 0.508 97 P HA 0.275 nan 4.420 nan 0.000 0.268 97 P C 0.592 177.917 177.300 0.041 0.000 1.208 97 P CA 0.845 63.965 63.100 0.034 0.000 0.777 97 P CB 0.461 32.191 31.700 0.050 0.000 0.875 98 E N 1.340 121.567 120.200 0.045 0.000 4.120 98 E HA -0.305 4.045 4.350 0.000 0.000 0.179 98 E C 0.941 177.557 176.600 0.026 0.000 1.167 98 E CA 1.737 58.160 56.400 0.038 0.000 2.466 98 E CB -2.296 27.427 29.700 0.039 0.000 1.740 98 E HN 0.203 nan 8.360 nan 0.000 0.469 99 L N 0.249 121.490 121.223 0.029 0.000 2.189 99 L HA 0.009 4.349 4.340 0.000 0.000 0.214 99 L C 2.043 178.926 176.870 0.021 0.000 1.097 99 L CA 2.091 56.943 54.840 0.019 0.000 0.764 99 L CB -0.550 41.535 42.059 0.044 0.000 0.900 99 L HN 0.491 nan 8.230 nan 0.000 0.436 100 L N -1.568 119.685 121.223 0.050 0.000 1.972 100 L HA -0.064 4.276 4.340 0.000 0.000 0.209 100 L C 2.508 179.397 176.870 0.032 0.000 1.125 100 L CA 1.843 56.721 54.840 0.062 0.000 0.784 100 L CB -1.556 40.542 42.059 0.065 0.000 0.902 100 L HN 0.180 nan 8.230 nan 0.000 0.444 101 V N 0.738 120.670 119.914 0.030 0.000 2.322 101 V HA -0.450 3.670 4.120 0.000 0.000 0.258 101 V C 2.638 178.738 176.094 0.009 0.000 1.102 101 V CA 2.727 65.040 62.300 0.021 0.000 1.106 101 V CB -0.662 31.175 31.823 0.025 0.000 0.784 101 V HN 0.690 nan 8.190 nan 0.000 0.461 102 R N 0.540 121.041 120.500 0.002 0.000 2.417 102 R HA 0.010 4.350 4.340 0.000 0.000 0.220 102 R C 0.680 176.967 176.300 -0.020 0.000 1.128 102 R CA 1.115 57.208 56.100 -0.012 0.000 1.048 102 R CB -0.623 29.664 30.300 -0.021 0.000 0.835 102 R HN 0.860 nan 8.270 nan 0.000 0.483 103 A N -2.547 120.266 122.820 -0.012 0.000 3.502 103 A HA 0.550 4.870 4.320 0.000 0.000 0.264 103 A C 1.174 178.763 177.584 0.007 0.000 1.099 103 A CA -0.024 52.006 52.037 -0.011 0.000 0.690 103 A CB -0.540 18.445 19.000 -0.026 0.000 1.449 103 A HN 0.124 nan 8.150 nan 0.000 0.700 104 G N -0.232 108.578 108.800 0.016 0.000 2.839 104 G HA2 -0.052 3.908 3.960 0.000 0.000 0.221 104 G HA3 -0.052 3.908 3.960 0.000 0.000 0.221 104 G C 0.404 175.318 174.900 0.023 0.000 1.271 104 G CA 1.956 47.070 45.100 0.023 0.000 0.789 104 G HN 0.753 nan 8.290 nan 0.000 0.659 105 L N -0.932 120.310 121.223 0.032 0.000 2.352 105 L HA 0.817 5.157 4.340 0.000 0.000 0.269 105 L C 0.653 177.538 176.870 0.026 0.000 1.034 105 L CA -0.465 54.391 54.840 0.028 0.000 0.806 105 L CB 1.403 43.480 42.059 0.030 0.000 1.244 105 L HN 0.340 nan 8.230 nan 0.000 0.447 106 L N 0.170 121.406 121.223 0.022 0.000 5.449 106 L HA -0.183 4.157 4.340 0.000 0.000 0.053 106 L C -0.489 176.393 176.870 0.021 0.000 3.569 106 L CA 1.739 56.591 54.840 0.022 0.000 1.012 106 L CB -1.048 41.027 42.059 0.025 0.000 3.298 106 L HN 1.054 nan 8.230 nan 0.000 1.144 107 K N 0.862 121.275 120.400 0.022 0.000 5.891 107 K HA -0.290 4.030 4.320 0.000 0.000 0.634 107 K C 0.368 176.980 176.600 0.020 0.000 1.783 107 K CA 1.117 57.416 56.287 0.019 0.000 1.472 107 K CB -0.850 31.657 32.500 0.011 0.000 1.821 107 K HN 0.616 nan 8.250 nan 0.000 0.303 108 K N 1.133 121.549 120.400 0.027 0.000 3.186 108 K HA -0.274 4.046 4.320 0.000 0.000 0.302 108 K C 1.617 178.243 176.600 0.042 0.000 1.160 108 K CA 2.026 58.329 56.287 0.028 0.000 0.911 108 K CB -1.602 30.895 32.500 -0.005 0.000 1.228 108 K HN 0.906 nan 8.250 nan 0.000 0.430 109 G N -0.704 108.120 108.800 0.040 0.000 2.516 109 G HA2 -0.196 3.764 3.960 0.000 0.000 0.221 109 G HA3 -0.196 3.764 3.960 0.000 0.000 0.221 109 G C 0.462 175.405 174.900 0.072 0.000 1.107 109 G CA 1.036 46.159 45.100 0.039 0.000 0.747 109 G HN 0.453 nan 8.290 nan 0.000 0.567 110 Y N -1.492 118.735 120.300 -0.121 0.000 2.659 110 Y HA -0.306 4.244 4.550 0.000 0.000 0.461 110 Y C 0.678 176.365 175.900 -0.355 0.000 1.541 110 Y CA 0.229 58.198 58.100 -0.219 0.000 1.827 110 Y CB -0.742 37.572 38.460 -0.244 0.000 1.831 110 Y HN 0.325 nan 8.280 nan 0.000 0.429 111 R N 1.032 120.619 120.500 -1.522 0.000 3.701 111 R HA -0.105 4.235 4.340 0.000 0.000 0.137 111 R C -0.078 175.861 176.300 -0.603 0.000 0.381 111 R CA 0.901 55.990 56.100 -1.684 0.000 0.700 111 R CB -1.001 27.964 30.300 -2.225 0.000 1.380 111 R HN 0.519 nan 8.270 nan 0.000 0.416 112 L N 2.051 123.215 121.223 -0.098 0.000 2.426 112 L HA 0.196 4.536 4.340 0.000 0.000 0.271 112 L C 0.101 177.007 176.870 0.060 0.000 1.169 112 L CA 0.483 55.339 54.840 0.027 0.000 0.836 112 L CB 0.800 42.886 42.059 0.045 0.000 1.112 112 L HN 0.552 nan 8.230 nan 0.000 0.465 113 K N 6.607 127.013 120.400 0.009 0.000 2.616 113 K HA 0.348 4.668 4.320 0.000 0.000 0.241 113 K C -0.368 176.136 176.600 -0.160 0.000 0.961 113 K CA -0.651 55.594 56.287 -0.071 0.000 0.942 113 K CB 1.026 33.549 32.500 0.038 0.000 1.153 113 K HN 0.663 nan 8.250 nan 0.000 0.452 114 I N 3.035 123.397 120.570 -0.346 0.000 2.882 114 I HA 0.419 4.589 4.170 0.000 0.000 0.286 114 I C -0.713 175.337 176.117 -0.112 0.000 1.139 114 I CA -0.320 60.847 61.300 -0.222 0.000 1.379 114 I CB 0.458 38.306 38.000 -0.253 0.000 1.410 114 I HN 0.656 nan 8.210 nan 0.000 0.594 115 L N 3.204 124.411 121.223 -0.027 0.000 2.626 115 L HA 0.890 5.230 4.340 0.000 0.000 0.280 115 L C 0.522 177.402 176.870 0.016 0.000 0.798 115 L CA -0.049 54.798 54.840 0.012 0.000 1.129 115 L CB -0.879 41.178 42.059 -0.003 0.000 1.650 115 L HN 1.259 nan 8.230 nan 0.000 0.341 116 G N -0.315 108.493 108.800 0.012 0.000 2.578 116 G HA2 -0.160 3.800 3.960 0.000 0.000 0.284 116 G HA3 -0.160 3.800 3.960 0.000 0.000 0.284 116 G C -0.219 174.686 174.900 0.009 0.000 1.283 116 G CA 0.644 45.749 45.100 0.008 0.000 0.944 116 G HN 1.022 nan 8.290 nan 0.000 0.558 117 E N 0.264 120.467 120.200 0.005 0.000 2.292 117 E HA 0.581 4.931 4.350 0.000 0.000 0.258 117 E C 0.823 177.423 176.600 0.000 0.000 1.115 117 E CA -0.187 56.215 56.400 0.003 0.000 0.929 117 E CB 1.313 31.014 29.700 0.002 0.000 1.161 117 E HN 1.802 nan 8.360 nan 0.000 0.453 118 G N 0.245 109.044 108.800 -0.002 0.000 2.130 118 G HA2 -0.060 3.900 3.960 0.000 0.000 0.151 118 G HA3 -0.060 3.900 3.960 0.000 0.000 0.151 118 G C -1.049 173.845 174.900 -0.009 0.000 1.173 118 G CA -0.503 44.593 45.100 -0.007 0.000 1.278 118 G HN 0.433 nan 8.290 nan 0.000 0.479 119 E N -0.347 119.844 120.200 -0.014 0.000 2.287 119 E HA 0.387 4.737 4.350 0.000 0.000 0.238 119 E C 0.095 176.680 176.600 -0.026 0.000 1.113 119 E CA 0.355 56.745 56.400 -0.016 0.000 0.578 119 E CB -0.064 29.628 29.700 -0.014 0.000 1.006 119 E HN 1.628 nan 8.360 nan 0.000 0.433 120 A N 1.795 124.598 122.820 -0.028 0.000 2.573 120 A HA -0.002 4.318 4.320 0.000 0.000 0.250 120 A C 0.742 178.299 177.584 -0.046 0.000 1.049 120 A CA 0.692 52.701 52.037 -0.047 0.000 0.767 120 A CB 0.147 19.129 19.000 -0.031 0.000 0.965 120 A HN 0.240 nan 8.150 nan 0.000 0.514 121 K N 3.094 123.456 120.400 -0.063 0.000 2.276 121 K HA 0.179 4.499 4.320 0.000 0.000 0.259 121 K C -2.156 174.418 176.600 -0.043 0.000 1.001 121 K CA -1.393 54.865 56.287 -0.048 0.000 0.927 121 K CB 0.298 32.768 32.500 -0.051 0.000 0.969 121 K HN 0.472 nan 8.250 nan 0.000 0.490 122 P HA -0.019 nan 4.420 nan 0.000 0.259 122 P C -1.241 176.046 177.300 -0.021 0.000 1.211 122 P CA 0.389 63.475 63.100 -0.023 0.000 0.810 122 P CB -0.284 31.407 31.700 -0.016 0.000 0.815 123 L N 0.394 121.605 121.223 -0.021 0.000 2.868 123 L HA 0.325 4.665 4.340 0.000 0.000 0.235 123 L C -0.323 176.548 176.870 0.002 0.000 0.993 123 L CA -0.869 53.964 54.840 -0.011 0.000 1.070 123 L CB 0.207 42.250 42.059 -0.026 0.000 1.371 123 L HN -0.057 nan 8.230 nan 0.000 0.554 124 K N 1.342 121.748 120.400 0.011 0.000 2.510 124 K HA 0.159 4.479 4.320 0.000 0.000 0.272 124 K C -0.059 176.571 176.600 0.051 0.000 1.025 124 K CA 0.761 57.063 56.287 0.024 0.000 1.134 124 K CB 1.175 33.685 32.500 0.016 0.000 0.827 124 K HN 0.550 nan 8.250 nan 0.000 0.485 125 V N 4.175 124.142 119.914 0.088 0.000 2.483 125 V HA 0.282 4.402 4.120 0.000 0.000 0.297 125 V C -0.375 175.826 176.094 0.178 0.000 1.027 125 V CA -0.842 61.527 62.300 0.116 0.000 0.855 125 V CB 1.695 33.585 31.823 0.112 0.000 0.995 125 V HN 0.435 nan 8.190 nan 0.000 0.424 126 V N 6.272 126.248 119.914 0.104 0.000 2.732 126 V HA 0.936 5.056 4.120 0.000 0.000 0.297 126 V C 0.786 176.876 176.094 -0.006 0.000 1.060 126 V CA 0.646 62.991 62.300 0.075 0.000 1.038 126 V CB 0.573 32.402 31.823 0.010 0.000 1.003 126 V HN 1.465 nan 8.190 nan 0.000 0.481 127 A N 1.779 124.559 122.820 -0.067 0.000 2.588 127 A HA 0.665 4.985 4.320 0.000 0.000 0.309 127 A C 0.017 177.430 177.584 -0.284 0.000 1.173 127 A CA -0.366 51.526 52.037 -0.242 0.000 0.631 127 A CB 0.928 19.553 19.000 -0.624 0.000 1.364 127 A HN 0.795 nan 8.150 nan 0.000 0.526 128 H N -0.874 118.138 119.070 -0.097 0.000 3.241 128 H HA 0.592 5.148 4.556 0.000 0.000 0.260 128 H C 0.222 175.640 175.328 0.151 0.000 1.084 128 H CA 1.058 57.129 56.048 0.039 0.000 1.203 128 H CB 1.299 31.042 29.762 -0.032 0.000 1.524 128 H HN 1.078 nan 8.280 nan 0.000 0.521 129 A N 0.497 123.374 122.820 0.095 0.000 2.594 129 A HA 0.546 4.866 4.320 0.000 0.000 0.296 129 A C -1.847 175.632 177.584 -0.175 0.000 1.056 129 A CA -0.549 51.527 52.037 0.064 0.000 0.693 129 A CB 0.910 19.879 19.000 -0.052 0.000 1.278 129 A HN 0.046 nan 8.150 nan 0.000 0.408 130 F N 0.293 120.240 119.950 -0.005 0.000 2.650 130 F HA 0.678 5.205 4.527 -0.000 0.000 0.320 130 F C 0.734 176.518 175.800 -0.027 0.000 1.091 130 F CA -0.667 57.328 58.000 -0.009 0.000 0.962 130 F CB 2.440 41.434 39.000 -0.011 0.000 1.363 130 F HN 0.533 nan 8.300 nan 0.000 0.482 131 S N -0.086 115.721 115.700 0.178 0.000 2.654 131 S HA 0.240 4.710 4.470 0.000 0.000 0.283 131 S C 0.761 175.404 174.600 0.071 0.000 1.180 131 S CA -1.028 57.221 58.200 0.082 0.000 1.021 131 S CB 1.707 64.935 63.200 0.047 0.000 1.018 131 S HN 0.691 nan 8.310 nan 0.000 0.532 132 K N 0.765 121.185 120.400 0.034 0.000 2.442 132 K HA -0.132 4.188 4.320 0.000 0.000 0.200 132 K C 1.786 178.396 176.600 0.017 0.000 1.045 132 K CA 1.199 57.496 56.287 0.017 0.000 0.937 132 K CB -0.115 32.388 32.500 0.005 0.000 0.757 132 K HN 0.552 nan 8.250 nan 0.000 0.474 133 S N -1.091 114.626 115.700 0.028 0.000 2.502 133 S HA 0.139 4.609 4.470 0.000 0.000 0.228 133 S C 1.725 176.348 174.600 0.037 0.000 1.061 133 S CA 0.406 58.620 58.200 0.024 0.000 0.935 133 S CB 0.146 63.357 63.200 0.019 0.000 0.809 133 S HN 0.385 nan 8.310 nan 0.000 0.510 134 A N 1.934 124.797 122.820 0.071 0.000 2.067 134 A HA 0.265 4.585 4.320 0.000 0.000 0.217 134 A C 2.046 179.690 177.584 0.101 0.000 1.156 134 A CA 0.473 52.573 52.037 0.106 0.000 0.683 134 A CB -0.560 18.540 19.000 0.168 0.000 0.808 134 A HN 0.519 nan 8.150 nan 0.000 0.455 135 L N 0.105 121.365 121.223 0.062 0.000 1.948 135 L HA -0.141 4.199 4.340 0.000 0.000 0.212 135 L C 2.301 179.147 176.870 -0.040 0.000 1.074 135 L CA 2.174 56.989 54.840 -0.043 0.000 0.753 135 L CB -1.014 41.011 42.059 -0.056 0.000 0.888 135 L HN 0.378 nan 8.230 nan 0.000 0.432 136 E N 0.030 120.217 120.200 -0.021 0.000 2.219 136 E HA -0.220 4.130 4.350 0.000 0.000 0.198 136 E C 1.987 178.578 176.600 -0.015 0.000 0.998 136 E CA 0.694 57.082 56.400 -0.021 0.000 0.818 136 E CB -0.163 29.529 29.700 -0.013 0.000 0.741 136 E HN 0.363 nan 8.360 nan 0.000 0.477 137 K N 0.303 120.702 120.400 -0.002 0.000 2.152 137 K HA -0.107 4.213 4.320 0.000 0.000 0.206 137 K C 2.005 178.601 176.600 -0.007 0.000 1.048 137 K CA 0.857 57.145 56.287 0.001 0.000 0.933 137 K CB -0.133 32.377 32.500 0.016 0.000 0.721 137 K HN 0.296 nan 8.250 nan 0.000 0.447 138 L N -2.480 118.733 121.223 -0.015 0.000 3.184 138 L HA 0.387 4.727 4.340 0.000 0.000 0.283 138 L C 1.483 178.326 176.870 -0.045 0.000 1.218 138 L CA -0.341 54.484 54.840 -0.026 0.000 1.028 138 L CB 0.250 42.298 42.059 -0.018 0.000 1.400 138 L HN -0.225 nan 8.230 nan 0.000 0.591 139 K N 1.865 122.235 120.400 -0.050 0.000 2.442 139 K HA -0.078 4.242 4.320 0.000 0.000 0.198 139 K C 1.874 178.452 176.600 -0.037 0.000 1.044 139 K CA 1.085 57.341 56.287 -0.052 0.000 0.948 139 K CB 0.023 32.494 32.500 -0.048 0.000 0.762 139 K HN 0.505 nan 8.250 nan 0.000 0.472 140 A N 1.282 124.084 122.820 -0.030 0.000 1.859 140 A HA -0.110 4.210 4.320 0.000 0.000 0.218 140 A C 1.142 178.710 177.584 -0.026 0.000 1.242 140 A CA 2.165 54.188 52.037 -0.024 0.000 0.661 140 A CB -0.645 18.343 19.000 -0.020 0.000 0.842 140 A HN 0.556 nan 8.150 nan 0.000 0.455 141 A N -3.260 119.543 122.820 -0.028 0.000 2.001 141 A HA 0.532 4.852 4.320 0.000 0.000 0.259 141 A C 0.239 177.807 177.584 -0.028 0.000 1.410 141 A CA 0.505 52.526 52.037 -0.028 0.000 1.208 141 A CB -0.291 18.696 19.000 -0.022 0.000 1.163 141 A HN 1.572 nan 8.150 nan 0.000 0.651 142 G N 0.317 109.095 108.800 -0.035 0.000 3.054 142 G HA2 0.748 4.708 3.960 0.000 0.000 0.201 142 G HA3 0.748 4.708 3.960 0.000 0.000 0.201 142 G C 0.421 175.301 174.900 -0.032 0.000 1.694 142 G CA 0.176 45.258 45.100 -0.029 0.000 0.742 142 G HN 1.575 nan 8.290 nan 0.000 0.790 143 G N -0.620 108.157 108.800 -0.037 0.000 2.617 143 G HA2 0.517 4.477 3.960 0.000 0.000 0.306 143 G HA3 0.517 4.477 3.960 0.000 0.000 0.306 143 G C -0.739 174.082 174.900 -0.132 0.000 1.360 143 G CA -0.245 44.830 45.100 -0.042 0.000 0.983 143 G HN 0.307 nan 8.290 nan 0.000 0.496 144 E N 0.587 120.703 120.200 -0.140 0.000 2.444 144 E HA 0.167 4.517 4.350 0.000 0.000 0.191 144 E C -1.898 174.607 176.600 -0.158 0.000 1.041 144 E CA -0.894 55.366 56.400 -0.232 0.000 0.883 144 E CB 0.290 29.894 29.700 -0.161 0.000 1.024 144 E HN 0.374 nan 8.360 nan 0.000 0.470 145 P HA 0.045 nan 4.420 nan 0.000 0.275 145 P C -0.268 177.113 177.300 0.134 0.000 1.227 145 P CA -0.021 63.103 63.100 0.039 0.000 0.781 145 P CB 1.773 33.509 31.700 0.060 0.000 0.906 146 V N 2.762 122.729 119.914 0.087 0.000 6.351 146 V HA 0.085 4.205 4.120 0.000 0.000 0.074 146 V C 0.384 176.491 176.094 0.022 0.000 0.933 146 V CA 0.056 62.438 62.300 0.137 0.000 1.115 146 V CB -0.481 31.463 31.823 0.202 0.000 2.159 146 V HN 0.414 nan 8.190 nan 0.000 0.475 147 L N 2.854 124.109 121.223 0.052 0.000 2.084 147 L HA 0.082 4.422 4.340 0.000 0.000 0.198 147 L C 0.045 176.930 176.870 0.025 0.000 0.705 147 L CA 1.934 56.806 54.840 0.054 0.000 1.255 147 L CB -1.265 40.828 42.059 0.057 0.000 0.984 147 L HN 0.806 nan 8.230 nan 0.000 0.404 148 L N -2.583 118.666 121.223 0.042 0.000 2.735 148 L HA 0.519 4.859 4.340 0.000 0.000 0.258 148 L C -0.782 176.112 176.870 0.041 0.000 0.920 148 L CA -0.375 54.490 54.840 0.041 0.000 0.958 148 L CB 1.155 43.256 42.059 0.069 0.000 1.499 148 L HN 0.757 nan 8.230 nan 0.000 0.441 149 E N 2.022 122.240 120.200 0.031 0.000 3.896 149 E HA 0.808 5.158 4.350 0.000 0.000 0.217 149 E C -0.579 176.038 176.600 0.027 0.000 1.150 149 E CA 0.309 56.726 56.400 0.028 0.000 1.338 149 E CB 0.706 30.419 29.700 0.020 0.000 1.242 149 E HN 1.048 nan 8.360 nan 0.000 0.435 150 A N 0.000 122.840 122.820 0.033 0.000 2.254 150 A HA 0.000 4.320 4.320 0.000 0.000 0.244 150 A CA 0.000 52.056 52.037 0.031 0.000 0.836 150 A CB 0.000 19.016 19.000 0.027 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486