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 3oi3_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 -0.481 120.741 121.223 -0.000 0.000 2.333 6 L HA 0.813 5.153 4.340 -0.000 0.000 0.269 6 L C 0.877 177.746 176.870 -0.001 0.000 1.010 6 L CA -0.835 54.005 54.840 -0.001 0.000 0.818 6 L CB 2.199 44.258 42.059 -0.001 0.000 1.306 6 L HN 0.297 nan 8.230 nan 0.000 0.430 7 R N 1.327 121.826 120.500 -0.001 0.000 2.056 7 R HA 0.260 4.600 4.340 -0.000 0.000 0.227 7 R C -1.420 174.880 176.300 -0.001 0.000 1.149 7 R CA 0.947 57.047 56.100 -0.001 0.000 0.937 7 R CB -1.633 28.666 30.300 -0.001 0.000 0.835 7 R HN 0.683 nan 8.270 nan 0.000 0.430 8 P HA -0.051 nan 4.420 nan 0.000 0.286 8 P C -0.801 176.499 177.300 -0.001 0.000 1.278 8 P CA -0.192 62.908 63.100 -0.001 0.000 0.785 8 P CB 0.011 31.710 31.700 -0.001 0.000 1.269 9 N N 0.774 119.473 118.700 -0.001 0.000 3.044 9 N HA -0.179 4.561 4.740 -0.000 0.000 0.308 9 N C -1.546 173.964 175.510 -0.001 0.000 1.097 9 N CA 0.097 53.147 53.050 -0.001 0.000 0.828 9 N CB 0.112 38.599 38.487 -0.001 0.000 0.968 9 N HN 0.264 nan 8.380 nan 0.000 0.623 10 P HA 0.122 nan 4.420 nan 0.000 0.289 10 P C 0.402 177.702 177.300 -0.000 0.000 1.303 10 P CA 0.220 63.320 63.100 -0.000 0.000 0.946 10 P CB 0.451 32.151 31.700 -0.000 0.000 1.454 11 G N 1.923 110.723 108.800 -0.000 0.000 2.862 11 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.334 11 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.334 11 G C 0.463 175.363 174.900 -0.000 0.000 0.154 11 G CA 0.062 45.162 45.100 -0.000 0.000 1.240 11 G HN 0.526 nan 8.290 nan 0.000 0.465 12 A N 2.719 125.539 122.820 -0.000 0.000 2.553 12 A HA 0.356 4.676 4.320 -0.000 0.000 0.258 12 A C 1.021 178.605 177.584 0.000 0.000 1.069 12 A CA 0.547 52.584 52.037 0.000 0.000 0.767 12 A CB -0.136 18.864 19.000 0.000 0.000 0.997 12 A HN 1.904 nan 8.150 nan 0.000 0.512 13 N N 2.037 120.737 118.700 0.001 0.000 2.427 13 N HA 0.109 4.849 4.740 -0.000 0.000 0.269 13 N C 0.127 175.638 175.510 0.001 0.000 1.235 13 N CA -0.012 53.039 53.050 0.001 0.000 0.934 13 N CB -0.085 38.403 38.487 0.001 0.000 1.121 13 N HN 0.592 nan 8.380 nan 0.000 0.480 14 K N 1.689 122.090 120.400 0.001 0.000 3.077 14 K HA -0.280 4.040 4.320 -0.000 0.000 0.254 14 K C -0.359 176.242 176.600 0.002 0.000 0.879 14 K CA 0.855 57.143 56.287 0.001 0.000 0.647 14 K CB -1.075 31.426 32.500 0.001 0.000 1.373 14 K HN 0.774 nan 8.250 nan 0.000 0.478 15 R N -1.234 119.268 120.500 0.002 0.000 2.533 15 R HA -0.032 4.308 4.340 -0.000 0.000 0.088 15 R C 0.958 177.259 176.300 0.002 0.000 0.635 15 R CA -0.014 56.087 56.100 0.002 0.000 0.782 15 R CB -0.125 30.177 30.300 0.003 0.000 0.956 15 R HN 0.274 nan 8.270 nan 0.000 0.626 16 R N 1.840 122.341 120.500 0.002 0.000 2.064 16 R HA -0.015 4.325 4.340 -0.000 0.000 0.228 16 R C 0.172 176.473 176.300 0.002 0.000 1.144 16 R CA 1.858 57.959 56.100 0.002 0.000 0.932 16 R CB -0.016 30.285 30.300 0.001 0.000 0.833 16 R HN 0.162 nan 8.270 nan 0.000 0.429 17 K N -0.011 120.390 120.400 0.002 0.000 3.016 17 K HA -0.158 4.162 4.320 -0.000 0.000 0.262 17 K C 0.339 176.941 176.600 0.002 0.000 1.043 17 K CA 0.565 56.853 56.287 0.002 0.000 0.761 17 K CB -0.698 31.804 32.500 0.003 0.000 1.230 17 K HN 0.297 nan 8.250 nan 0.000 0.485 18 R N 0.747 121.247 120.500 0.002 0.000 2.476 18 R HA -0.119 4.221 4.340 -0.000 0.000 0.214 18 R C 0.144 176.445 176.300 0.001 0.000 1.196 18 R CA 1.148 57.248 56.100 0.001 0.000 1.172 18 R CB -0.606 29.694 30.300 0.001 0.000 0.796 18 R HN 0.169 nan 8.270 nan 0.000 0.491 19 V N -0.059 119.856 119.914 0.002 0.000 2.149 19 V HA 0.220 4.340 4.120 -0.000 0.000 0.245 19 V C 1.280 177.375 176.094 0.002 0.000 1.349 19 V CA -0.583 61.718 62.300 0.001 0.000 1.289 19 V CB -0.052 31.771 31.823 0.001 0.000 1.401 19 V HN 0.165 nan 8.190 nan 0.000 0.501 20 G N 3.561 112.361 108.800 0.001 0.000 2.670 20 G HA2 0.170 4.130 3.960 -0.000 0.000 0.233 20 G HA3 0.170 4.130 3.960 -0.000 0.000 0.233 20 G C 0.446 175.345 174.900 -0.001 0.000 1.251 20 G CA -0.439 44.661 45.100 0.000 0.000 0.849 20 G HN 0.909 nan 8.290 nan 0.000 0.588 21 R N 1.666 122.164 120.500 -0.003 0.000 2.272 21 R HA 0.386 4.726 4.340 -0.000 0.000 0.323 21 R C 0.184 176.477 176.300 -0.012 0.000 1.002 21 R CA -0.313 55.784 56.100 -0.005 0.000 0.900 21 R CB 0.437 30.735 30.300 -0.004 0.000 1.151 21 R HN 0.555 nan 8.270 nan 0.000 0.507 22 G N 3.714 112.509 108.800 -0.008 0.000 2.380 22 G HA2 0.270 4.230 3.960 -0.000 0.000 0.242 22 G HA3 0.270 4.230 3.960 -0.000 0.000 0.242 22 G C -1.943 172.949 174.900 -0.014 0.000 1.298 22 G CA -0.957 44.136 45.100 -0.011 0.000 0.878 22 G HN 0.513 nan 8.290 nan 0.000 0.542 23 P HA 0.196 nan 4.420 nan 0.000 0.267 23 P C 0.702 177.991 177.300 -0.019 0.000 1.289 23 P CA 0.027 63.108 63.100 -0.031 0.000 0.866 23 P CB 1.110 32.774 31.700 -0.060 0.000 1.309 24 G N 0.205 108.999 108.800 -0.010 0.000 2.377 24 G HA2 0.510 4.470 3.960 -0.000 0.000 0.316 24 G HA3 0.510 4.470 3.960 -0.000 0.000 0.316 24 G C -0.054 174.849 174.900 0.004 0.000 1.115 24 G CA -0.010 45.087 45.100 -0.004 0.000 0.952 24 G HN 0.208 nan 8.290 nan 0.000 0.441 25 S N 1.031 116.737 115.700 0.011 0.000 3.856 25 S HA 0.685 5.155 4.470 -0.000 0.000 0.290 25 S C 0.618 175.234 174.600 0.027 0.000 1.095 25 S CA 0.463 58.677 58.200 0.022 0.000 1.307 25 S CB 0.687 63.908 63.200 0.034 0.000 1.721 25 S HN 1.508 nan 8.310 nan 0.000 0.462 26 G N 0.013 108.843 108.800 0.049 0.000 4.250 26 G HA2 0.400 4.360 3.960 -0.000 0.000 0.242 26 G HA3 0.400 4.360 3.960 -0.000 0.000 0.242 26 G C -0.553 174.392 174.900 0.074 0.000 1.075 26 G CA 0.085 45.211 45.100 0.043 0.000 0.846 26 G HN 0.981 nan 8.290 nan 0.000 0.445 27 H N -0.800 118.267 119.070 -0.005 0.000 2.856 27 H HA 0.544 5.100 4.556 -0.000 0.000 0.355 27 H C 0.725 176.050 175.328 -0.005 0.000 1.079 27 H CA 0.531 56.577 56.048 -0.004 0.000 1.240 27 H CB 1.658 31.419 29.762 -0.002 0.000 1.701 27 H HN 0.691 nan 8.280 nan 0.000 0.527 28 G N 3.297 112.093 108.800 -0.006 0.000 2.554 28 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 28 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 28 G C -1.009 173.888 174.900 -0.005 0.000 1.172 28 G CA -0.234 44.906 45.100 0.066 0.000 0.950 28 G HN 0.651 nan 8.290 nan 0.000 0.557 29 K N 1.979 122.386 120.400 0.012 0.000 2.416 29 K HA 0.691 5.011 4.320 -0.000 0.000 0.283 29 K C 0.429 177.021 176.600 -0.014 0.000 1.037 29 K CA 0.868 57.144 56.287 -0.018 0.000 0.995 29 K CB 0.922 33.405 32.500 -0.028 0.000 0.938 29 K HN 0.852 nan 8.250 nan 0.000 0.475 30 T N -0.233 114.306 114.554 -0.024 0.000 2.658 30 T HA 0.509 4.859 4.350 -0.000 0.000 0.305 30 T C 0.364 175.054 174.700 -0.016 0.000 1.551 30 T CA -0.471 61.620 62.100 -0.015 0.000 0.985 30 T CB 0.686 69.546 68.868 -0.014 0.000 1.731 30 T HN 0.431 nan 8.240 nan 0.000 0.486 31 A N 0.975 123.789 122.820 -0.010 0.000 3.315 31 A HA -0.378 3.942 4.320 -0.000 0.000 0.311 31 A C 2.122 179.700 177.584 -0.009 0.000 2.852 31 A CA 4.553 56.585 52.037 -0.008 0.000 0.940 31 A CB -2.738 16.257 19.000 -0.007 0.000 0.861 31 A HN 1.781 nan 8.150 nan 0.000 0.392 32 T N -2.683 111.866 114.554 -0.008 0.000 2.869 32 T HA 0.129 4.479 4.350 -0.000 0.000 0.270 32 T C 0.918 175.609 174.700 -0.015 0.000 1.082 32 T CA 1.812 63.909 62.100 -0.005 0.000 1.123 32 T CB -0.305 68.564 68.868 0.002 0.000 0.856 32 T HN 1.487 nan 8.240 nan 0.000 0.499 33 R N -0.147 120.336 120.500 -0.028 0.000 0.926 33 R HA 0.067 4.407 4.340 -0.000 0.000 0.433 33 R C 0.396 176.635 176.300 -0.101 0.000 1.365 33 R CA 0.624 56.691 56.100 -0.054 0.000 1.133 33 R CB -1.315 28.956 30.300 -0.049 0.000 3.323 33 R HN 0.741 nan 8.270 nan 0.000 0.520 34 G N 5.091 113.794 108.800 -0.162 0.000 2.653 34 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.282 34 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.282 34 G C 0.217 174.839 174.900 -0.463 0.000 0.504 34 G CA 1.148 46.064 45.100 -0.308 0.000 1.116 34 G HN 1.530 nan 8.290 nan 0.000 0.237 35 H N 0.361 119.432 119.070 0.000 0.000 2.104 35 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 35 H C 0.291 175.620 175.328 0.001 0.000 0.809 35 H CA 1.290 57.338 56.048 -0.000 0.000 0.987 35 H CB -0.749 29.014 29.762 0.001 0.000 1.542 35 H HN 0.710 nan 8.280 nan 0.000 0.279 36 K N 2.085 122.545 120.400 0.100 0.000 2.494 36 K HA 0.200 4.520 4.320 -0.000 0.000 0.201 36 K C 1.870 178.507 176.600 0.061 0.000 1.338 36 K CA 0.144 56.485 56.287 0.089 0.000 0.935 36 K CB 0.361 32.886 32.500 0.043 0.000 1.514 36 K HN 0.595 nan 8.250 nan 0.000 0.490 37 G N 2.294 111.118 108.800 0.040 0.000 2.238 37 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.270 37 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.270 37 G C 0.638 175.548 174.900 0.017 0.000 0.977 37 G CA 2.094 47.210 45.100 0.026 0.000 0.639 37 G HN 0.552 nan 8.290 nan 0.000 0.544 38 Q N -4.040 115.771 119.800 0.017 0.000 1.562 38 Q HA 0.643 4.983 4.340 -0.000 0.000 0.144 38 Q C 0.087 176.093 176.000 0.010 0.000 0.455 38 Q CA -0.030 55.781 55.803 0.013 0.000 0.775 38 Q CB 0.703 29.449 28.738 0.014 0.000 0.814 38 Q HN 0.268 nan 8.270 nan 0.000 0.180 39 K N -0.714 119.693 120.400 0.012 0.000 3.663 39 K HA 0.163 4.483 4.320 -0.000 0.000 0.413 39 K C -0.731 175.875 176.600 0.011 0.000 1.089 39 K CA 0.401 56.693 56.287 0.009 0.000 0.860 39 K CB 0.591 33.094 32.500 0.005 0.000 1.492 39 K HN 0.372 nan 8.250 nan 0.000 0.517 40 S N 0.401 116.106 115.700 0.008 0.000 3.131 40 S HA -0.246 4.224 4.470 -0.000 0.000 0.395 40 S C -0.314 174.297 174.600 0.018 0.000 1.070 40 S CA 1.545 59.751 58.200 0.010 0.000 1.076 40 S CB -0.577 62.627 63.200 0.006 0.000 0.879 40 S HN 0.263 nan 8.310 nan 0.000 0.521 41 R N 0.630 121.143 120.500 0.021 0.000 2.513 41 R HA 0.388 4.728 4.340 -0.000 0.000 0.283 41 R C 0.143 176.458 176.300 0.025 0.000 1.535 41 R CA 0.327 56.446 56.100 0.032 0.000 1.315 41 R CB 0.519 30.845 30.300 0.044 0.000 1.163 41 R HN 0.365 nan 8.270 nan 0.000 0.573 42 S N -1.530 114.182 115.700 0.021 0.000 2.906 42 S HA 0.209 4.679 4.470 -0.000 0.000 0.195 42 S C 0.621 175.228 174.600 0.012 0.000 0.778 42 S CA -0.001 58.207 58.200 0.014 0.000 0.980 42 S CB 0.072 63.279 63.200 0.011 0.000 1.469 42 S HN 0.723 nan 8.310 nan 0.000 0.550 43 G N -0.455 108.354 108.800 0.015 0.000 2.141 43 G HA2 0.416 4.376 3.960 -0.000 0.000 0.164 43 G HA3 0.416 4.376 3.960 -0.000 0.000 0.164 43 G C 0.542 175.451 174.900 0.015 0.000 1.009 43 G CA -0.059 45.048 45.100 0.013 0.000 0.677 43 G HN 2.194 nan 8.290 nan 0.000 0.508 44 G N -0.962 107.849 108.800 0.019 0.000 2.026 44 G HA2 0.489 4.449 3.960 -0.000 0.000 0.208 44 G HA3 0.489 4.449 3.960 -0.000 0.000 0.208 44 G C -0.440 174.474 174.900 0.023 0.000 1.640 44 G CA -0.042 45.071 45.100 0.022 0.000 0.946 44 G HN 0.785 nan 8.290 nan 0.000 0.709 45 L N 1.169 122.409 121.223 0.029 0.000 2.994 45 L HA 0.679 5.019 4.340 -0.000 0.000 0.198 45 L C 1.741 178.634 176.870 0.039 0.000 1.530 45 L CA -0.680 54.178 54.840 0.030 0.000 1.565 45 L CB 1.422 43.501 42.059 0.033 0.000 2.470 45 L HN 0.682 nan 8.230 nan 0.000 0.564 46 K N -1.357 119.073 120.400 0.050 0.000 2.354 46 K HA 0.116 4.436 4.320 -0.000 0.000 0.210 46 K C 0.222 176.908 176.600 0.144 0.000 1.184 46 K CA 0.468 56.805 56.287 0.084 0.000 0.880 46 K CB 0.504 33.033 32.500 0.049 0.000 1.328 46 K HN 0.572 nan 8.250 nan 0.000 0.466 47 D N -1.170 119.312 120.400 0.136 0.000 3.041 47 D HA 0.106 4.746 4.640 -0.000 0.000 0.201 47 D C -1.477 174.860 176.300 0.062 0.000 1.432 47 D CA -0.335 53.733 54.000 0.113 0.000 1.469 47 D CB 0.232 41.118 40.800 0.144 0.000 1.051 47 D HN 0.015 nan 8.370 nan 0.000 0.203 48 P HA -0.011 nan 4.420 nan 0.000 0.215 48 P C 0.693 178.023 177.300 0.050 0.000 1.157 48 P CA 0.791 63.930 63.100 0.066 0.000 0.856 48 P CB 0.383 32.107 31.700 0.040 0.000 0.786 49 R N 0.082 120.592 120.500 0.016 0.000 2.463 49 R HA -0.295 4.045 4.340 -0.000 0.000 0.244 49 R C 2.470 178.755 176.300 -0.026 0.000 0.974 49 R CA 3.184 59.275 56.100 -0.014 0.000 0.280 49 R CB -1.311 28.967 30.300 -0.037 0.000 0.621 49 R HN 0.377 nan 8.270 nan 0.000 0.235 50 R N -0.290 120.158 120.500 -0.087 0.000 2.080 50 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 50 R C 0.574 176.877 176.300 0.005 0.000 1.107 50 R CA 0.691 56.715 56.100 -0.128 0.000 0.980 50 R CB -0.189 29.906 30.300 -0.342 0.000 0.879 50 R HN 0.056 nan 8.270 nan 0.000 0.439 51 F N 2.121 122.071 119.950 0.000 0.000 2.412 51 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 51 F C -0.236 175.564 175.800 -0.001 0.000 1.102 51 F CA -0.233 57.767 58.000 -0.000 0.000 1.196 51 F CB 1.053 40.054 39.000 0.001 0.000 1.144 51 F HN 0.149 nan 8.300 nan 0.000 0.541 52 E N 0.614 120.952 120.200 0.229 0.000 5.411 52 E HA 0.363 4.713 4.350 -0.000 0.000 0.482 52 E C 0.011 176.633 176.600 0.037 0.000 1.119 52 E CA 0.360 56.810 56.400 0.084 0.000 2.417 52 E CB -0.330 29.415 29.700 0.074 0.000 0.880 52 E HN 0.636 nan 8.360 nan 0.000 0.398 53 G N 0.968 109.766 108.800 -0.003 0.000 4.397 53 G HA2 0.469 4.429 3.960 -0.000 0.000 0.149 53 G HA3 0.469 4.429 3.960 -0.000 0.000 0.149 53 G C 0.753 175.631 174.900 -0.035 0.000 0.854 53 G CA 0.722 45.815 45.100 -0.011 0.000 0.842 53 G HN 1.568 nan 8.290 nan 0.000 0.432 54 G N 0.129 108.897 108.800 -0.052 0.000 2.173 54 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.174 54 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.174 54 G C 0.491 175.372 174.900 -0.033 0.000 1.025 54 G CA 1.044 46.104 45.100 -0.066 0.000 0.706 54 G HN 0.745 nan 8.290 nan 0.000 0.499 55 R N -0.536 119.957 120.500 -0.011 0.000 2.013 55 R HA 0.596 4.936 4.340 -0.000 0.000 0.198 55 R C 1.206 177.516 176.300 0.016 0.000 1.407 55 R CA 1.166 57.269 56.100 0.004 0.000 1.140 55 R CB 0.405 30.712 30.300 0.012 0.000 1.011 55 R HN 0.467 nan 8.270 nan 0.000 0.472 56 S N -0.914 114.807 115.700 0.035 0.000 4.701 56 S HA 0.013 4.483 4.470 -0.000 0.000 0.036 56 S C -0.135 174.495 174.600 0.050 0.000 0.861 56 S CA 0.294 58.518 58.200 0.040 0.000 0.893 56 S CB -0.659 62.556 63.200 0.025 0.000 0.337 56 S HN 0.634 nan 8.310 nan 0.000 0.804 57 T N 0.918 115.516 114.554 0.074 0.000 12.156 57 T HA -0.379 3.971 4.350 -0.000 0.000 0.419 57 T C 0.716 175.444 174.700 0.047 0.000 1.441 57 T CA 2.467 64.616 62.100 0.081 0.000 2.391 57 T CB -1.421 67.500 68.868 0.088 0.000 2.863 57 T HN 1.373 nan 8.240 nan 0.000 0.861 58 T N -0.182 114.393 114.554 0.036 0.000 4.645 58 T HA -0.048 4.302 4.350 -0.000 0.000 0.325 58 T C 0.054 174.766 174.700 0.020 0.000 0.832 58 T CA 0.584 62.697 62.100 0.022 0.000 2.080 58 T CB -1.590 67.288 68.868 0.016 0.000 1.909 58 T HN 0.589 nan 8.240 nan 0.000 1.022 59 L N 0.130 121.370 121.223 0.027 0.000 2.959 59 L HA 0.491 4.831 4.340 -0.000 0.000 0.259 59 L C 1.850 178.733 176.870 0.021 0.000 1.185 59 L CA -0.037 54.817 54.840 0.023 0.000 0.998 59 L CB 0.034 42.115 42.059 0.037 0.000 1.337 59 L HN 0.416 nan 8.230 nan 0.000 0.555 60 M N -0.103 119.508 119.600 0.020 0.000 2.476 60 M HA 0.007 4.487 4.480 -0.000 0.000 0.262 60 M C 0.297 176.604 176.300 0.011 0.000 1.079 60 M CA 0.591 55.901 55.300 0.016 0.000 1.104 60 M CB -0.105 32.505 32.600 0.015 0.000 1.409 60 M HN 0.212 nan 8.290 nan 0.000 0.467 61 R N 1.731 122.237 120.500 0.009 0.000 2.490 61 R HA 0.396 4.736 4.340 -0.000 0.000 0.278 61 R C -0.347 175.956 176.300 0.005 0.000 1.069 61 R CA -0.413 55.690 56.100 0.006 0.000 1.080 61 R CB -0.223 30.079 30.300 0.004 0.000 1.030 61 R HN 0.027 nan 8.270 nan 0.000 0.491 62 L N 0.924 122.149 121.223 0.004 0.000 2.417 62 L HA 0.430 4.770 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 -1.744 53.098 54.840 0.003 0.000 0.819 62 L CB -0.218 41.843 42.059 0.003 0.000 1.112 62 L HN 0.657 nan 8.230 nan 0.000 0.458 63 P HA 0.159 nan 4.420 nan 0.000 0.208 63 P C 0.596 177.897 177.300 0.001 0.000 1.837 63 P CA -0.433 62.668 63.100 0.001 0.000 0.953 63 P CB 0.591 32.291 31.700 0.001 0.000 1.870 64 K N 1.490 121.891 120.400 0.001 0.000 2.362 64 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 64 K C 0.717 177.318 176.600 0.001 0.000 1.045 64 K CA 0.314 56.602 56.287 0.001 0.000 0.936 64 K CB -0.173 32.328 32.500 0.001 0.000 0.747 64 K HN 0.158 nan 8.250 nan 0.000 0.467 65 R N 1.111 121.612 120.500 0.000 0.000 2.723 65 R HA -0.046 4.294 4.340 -0.000 0.000 0.358 65 R C 0.499 176.800 176.300 0.001 0.000 0.966 65 R CA 0.266 56.366 56.100 0.000 0.000 1.022 65 R CB -0.254 30.045 30.300 -0.001 0.000 0.945 65 R HN 0.280 nan 8.270 nan 0.000 0.420 66 G N 3.019 111.820 108.800 0.001 0.000 2.666 66 G HA2 0.138 4.098 3.960 -0.000 0.000 0.207 66 G HA3 0.138 4.098 3.960 -0.000 0.000 0.207 66 G C -0.284 174.617 174.900 0.002 0.000 1.481 66 G CA -0.698 44.403 45.100 0.002 0.000 1.071 66 G HN 0.689 nan 8.290 nan 0.000 0.572 67 M N 0.278 119.880 119.600 0.003 0.000 3.590 67 M HA -0.195 4.285 4.480 -0.000 0.000 0.160 67 M C 0.708 177.009 176.300 0.002 0.000 1.460 67 M CA 1.142 56.444 55.300 0.003 0.000 0.958 67 M CB -0.778 31.825 32.600 0.004 0.000 1.312 67 M HN 0.732 nan 8.290 nan 0.000 0.501 68 Q N 2.370 122.171 119.800 0.002 0.000 2.013 68 Q HA 0.549 4.889 4.340 -0.000 0.000 0.233 68 Q C 0.194 176.193 176.000 -0.000 0.000 0.834 68 Q CA -0.113 55.691 55.803 0.000 0.000 1.040 68 Q CB 0.640 29.378 28.738 -0.000 0.000 1.248 68 Q HN 1.087 nan 8.270 nan 0.000 0.425 69 G N 0.967 109.767 108.800 0.000 0.000 2.952 69 G HA2 0.022 3.982 3.960 -0.000 0.000 0.431 69 G HA3 0.022 3.982 3.960 -0.000 0.000 0.431 69 G C -1.533 173.367 174.900 -0.000 0.000 1.325 69 G CA -0.719 44.381 45.100 -0.001 0.000 1.146 69 G HN 0.188 nan 8.290 nan 0.000 0.581 70 Q N 0.534 120.333 119.800 -0.000 0.000 2.293 70 Q HA 0.745 5.085 4.340 -0.000 0.000 0.216 70 Q C 1.393 177.393 176.000 -0.001 0.000 1.003 70 Q CA -0.040 55.763 55.803 -0.000 0.000 0.995 70 Q CB 1.881 30.619 28.738 0.001 0.000 1.172 70 Q HN 0.884 nan 8.270 nan 0.000 0.518 71 V N 1.000 120.913 119.914 -0.001 0.000 2.453 71 V HA -0.017 4.103 4.120 -0.000 0.000 0.247 71 V C -1.126 174.967 176.094 -0.003 0.000 1.048 71 V CA 1.440 63.739 62.300 -0.002 0.000 1.049 71 V CB -0.786 31.037 31.823 -0.001 0.000 0.672 71 V HN 0.893 nan 8.190 nan 0.000 0.457 72 P HA 0.341 nan 4.420 nan 0.000 0.261 72 P C 0.902 178.199 177.300 -0.005 0.000 1.268 72 P CA 1.148 64.245 63.100 -0.004 0.000 0.833 72 P CB 0.160 31.857 31.700 -0.005 0.000 1.231 73 G N 1.563 110.361 108.800 -0.004 0.000 2.550 73 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.277 73 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.277 73 G C -0.194 174.704 174.900 -0.004 0.000 1.190 73 G CA 0.192 45.290 45.100 -0.004 0.000 0.971 73 G HN 0.552 nan 8.290 nan 0.000 0.559 74 E N 1.363 121.559 120.200 -0.006 0.000 3.495 74 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 74 E C 0.811 177.406 176.600 -0.007 0.000 0.845 74 E CA 0.958 57.354 56.400 -0.007 0.000 0.974 74 E CB -0.242 29.451 29.700 -0.011 0.000 0.919 74 E HN 1.062 nan 8.360 nan 0.000 0.556 75 I N 2.157 122.724 120.570 -0.004 0.000 2.378 75 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 75 I C 0.009 176.124 176.117 -0.004 0.000 0.992 75 I CA -1.241 60.057 61.300 -0.002 0.000 1.154 75 I CB 1.182 39.184 38.000 0.004 0.000 1.315 75 I HN 0.414 nan 8.210 nan 0.000 0.448 76 K N 7.788 128.181 120.400 -0.011 0.000 2.165 76 K HA 0.125 4.445 4.320 -0.000 0.000 0.270 76 K C 0.114 176.713 176.600 -0.001 0.000 1.091 76 K CA -0.028 56.247 56.287 -0.019 0.000 1.019 76 K CB 0.103 32.583 32.500 -0.034 0.000 1.101 76 K HN 0.742 nan 8.250 nan 0.000 0.397 77 R N 3.507 124.015 120.500 0.013 0.000 2.643 77 R HA 0.541 4.881 4.340 -0.000 0.000 0.272 77 R C -2.260 174.070 176.300 0.050 0.000 0.995 77 R CA -2.031 54.094 56.100 0.042 0.000 1.032 77 R CB 0.046 30.380 30.300 0.057 0.000 1.126 77 R HN 0.312 nan 8.270 nan 0.000 0.505 78 P HA 0.178 nan 4.420 nan 0.000 0.275 78 P C -0.983 176.353 177.300 0.060 0.000 1.228 78 P CA -0.339 62.830 63.100 0.115 0.000 0.786 78 P CB 0.785 32.532 31.700 0.078 0.000 0.927 79 R N 1.846 122.363 120.500 0.028 0.000 2.514 79 R HA 0.515 4.855 4.340 -0.000 0.000 0.301 79 R C -0.774 175.415 176.300 -0.185 0.000 0.962 79 R CA -0.604 55.507 56.100 0.018 0.000 0.882 79 R CB 1.232 31.562 30.300 0.049 0.000 1.143 79 R HN 0.471 nan 8.270 nan 0.000 0.452 80 Y N 1.117 121.409 120.300 -0.013 0.000 2.328 80 Y HA 0.167 4.717 4.550 -0.000 0.000 0.333 80 Y C 0.056 175.938 175.900 -0.031 0.000 0.958 80 Y CA -0.824 57.244 58.100 -0.052 0.000 1.167 80 Y CB 2.123 40.550 38.460 -0.055 0.000 1.151 80 Y HN 0.467 nan 8.280 nan 0.000 0.470 81 Q N 2.696 122.540 119.800 0.073 0.000 2.331 81 Q HA 0.541 4.881 4.340 -0.000 0.000 0.257 81 Q C -0.158 175.869 176.000 0.045 0.000 0.957 81 Q CA -0.490 55.343 55.803 0.049 0.000 0.923 81 Q CB 1.222 29.974 28.738 0.022 0.000 1.212 81 Q HN 0.845 nan 8.270 nan 0.000 0.443 82 G N 2.148 110.970 108.800 0.037 0.000 2.372 82 G HA2 0.458 4.418 3.960 -0.000 0.000 0.283 82 G HA3 0.458 4.418 3.960 -0.000 0.000 0.283 82 G C -1.296 173.606 174.900 0.002 0.000 1.177 82 G CA -0.430 44.678 45.100 0.013 0.000 0.842 82 G HN 0.679 nan 8.290 nan 0.000 0.503 83 V N 4.025 123.930 119.914 -0.014 0.000 2.419 83 V HA 0.326 4.446 4.120 -0.000 0.000 0.287 83 V C -0.014 176.070 176.094 -0.017 0.000 1.017 83 V CA -1.252 61.043 62.300 -0.009 0.000 0.844 83 V CB 0.649 32.470 31.823 -0.003 0.000 1.011 83 V HN 0.799 nan 8.190 nan 0.000 0.429 84 N N 5.480 124.176 118.700 -0.007 0.000 2.292 84 N HA 0.013 4.753 4.740 -0.000 0.000 0.258 84 N C 1.395 176.896 175.510 -0.014 0.000 1.261 84 N CA 0.596 53.641 53.050 -0.007 0.000 0.845 84 N CB 1.050 39.536 38.487 -0.002 0.000 1.064 84 N HN 0.889 nan 8.380 nan 0.000 0.471 85 L N 1.480 122.695 121.223 -0.015 0.000 2.633 85 L HA -0.048 4.292 4.340 -0.000 0.000 0.235 85 L C 2.010 178.858 176.870 -0.037 0.000 1.163 85 L CA 1.000 55.823 54.840 -0.029 0.000 0.859 85 L CB -0.252 41.801 42.059 -0.010 0.000 0.973 85 L HN 0.546 nan 8.230 nan 0.000 0.451 86 K N 0.874 121.262 120.400 -0.020 0.000 2.025 86 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 86 K C 1.216 177.807 176.600 -0.015 0.000 1.049 86 K CA 1.807 58.084 56.287 -0.017 0.000 0.933 86 K CB -0.024 32.473 32.500 -0.006 0.000 0.714 86 K HN 0.325 nan 8.250 nan 0.000 0.438 87 D N 0.730 121.127 120.400 -0.005 0.000 2.371 87 D HA -0.076 4.564 4.640 -0.000 0.000 0.221 87 D C 1.560 177.866 176.300 0.010 0.000 0.986 87 D CA 0.388 54.396 54.000 0.014 0.000 0.899 87 D CB 0.288 41.102 40.800 0.024 0.000 0.902 87 D HN 0.176 nan 8.370 nan 0.000 0.530 88 L N 0.643 121.837 121.223 -0.048 0.000 2.200 88 L HA 0.223 4.563 4.340 -0.000 0.000 0.200 88 L C 1.958 178.637 176.870 -0.319 0.000 1.072 88 L CA 0.711 55.465 54.840 -0.144 0.000 0.787 88 L CB -0.639 41.337 42.059 -0.138 0.000 0.957 88 L HN -0.095 nan 8.230 nan 0.000 0.459 89 A N -0.510 122.188 122.820 -0.203 0.000 2.292 89 A HA -0.193 4.127 4.320 -0.000 0.000 0.209 89 A C 1.955 179.454 177.584 -0.141 0.000 1.209 89 A CA 0.520 52.439 52.037 -0.198 0.000 0.746 89 A CB -1.055 17.887 19.000 -0.097 0.000 0.764 89 A HN 0.361 nan 8.150 nan 0.000 0.492 90 R N -0.329 120.115 120.500 -0.092 0.000 2.389 90 R HA 0.107 4.447 4.340 -0.000 0.000 0.210 90 R C -0.605 175.916 176.300 0.369 0.000 1.157 90 R CA 0.815 56.997 56.100 0.135 0.000 1.169 90 R CB -0.966 29.482 30.300 0.247 0.000 1.004 90 R HN 0.661 nan 8.270 nan 0.000 0.482 91 F N -4.544 115.411 119.950 0.008 0.000 3.601 91 F HA 0.322 4.849 4.527 -0.000 0.000 0.320 91 F C -1.411 174.395 175.800 0.009 0.000 0.977 91 F CA -1.318 56.686 58.000 0.008 0.000 0.806 91 F CB 0.520 39.524 39.000 0.007 0.000 1.789 91 F HN -0.190 nan 8.300 nan 0.000 0.434 92 E N -0.214 120.160 120.200 0.290 0.000 2.412 92 E HA 0.697 5.047 4.350 -0.000 0.000 0.255 92 E C 0.133 176.900 176.600 0.278 0.000 0.933 92 E CA -0.401 56.092 56.400 0.154 0.000 0.823 92 E CB 2.270 32.021 29.700 0.085 0.000 1.352 92 E HN 1.524 nan 8.360 nan 0.000 0.406 93 G N 0.997 109.888 108.800 0.152 0.000 2.516 93 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 93 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 93 G C -0.673 174.306 174.900 0.132 0.000 1.165 93 G CA 0.106 45.293 45.100 0.144 0.000 1.013 93 G HN 0.528 nan 8.290 nan 0.000 0.590 94 E N 0.167 120.459 120.200 0.154 0.000 3.108 94 E HA 0.457 4.807 4.350 -0.000 0.000 0.228 94 E C 0.342 177.044 176.600 0.170 0.000 1.176 94 E CA -0.263 56.210 56.400 0.122 0.000 0.881 94 E CB 0.893 30.639 29.700 0.076 0.000 1.354 94 E HN 1.250 nan 8.360 nan 0.000 0.400 95 V N 2.535 122.596 119.914 0.245 0.000 2.763 95 V HA 0.406 4.526 4.120 -0.000 0.000 0.306 95 V C -0.188 175.991 176.094 0.142 0.000 1.059 95 V CA 1.160 63.635 62.300 0.292 0.000 1.138 95 V CB 0.989 32.981 31.823 0.281 0.000 0.940 95 V HN 0.636 nan 8.190 nan 0.000 0.489 96 T N 3.395 118.021 114.554 0.119 0.000 2.792 96 T HA 0.674 5.024 4.350 -0.000 0.000 0.303 96 T C -3.231 171.495 174.700 0.044 0.000 1.310 96 T CA -1.779 60.355 62.100 0.057 0.000 1.007 96 T CB 1.769 70.661 68.868 0.041 0.000 1.335 96 T HN 0.574 nan 8.240 nan 0.000 0.504 97 P HA 0.296 nan 4.420 nan 0.000 0.270 97 P C 0.564 177.889 177.300 0.041 0.000 1.223 97 P CA 0.821 63.942 63.100 0.034 0.000 0.785 97 P CB 0.488 32.219 31.700 0.051 0.000 0.923 98 E N 1.256 121.483 120.200 0.045 0.000 4.120 98 E HA -0.305 4.045 4.350 -0.000 0.000 0.179 98 E C 0.946 177.562 176.600 0.027 0.000 1.167 98 E CA 1.738 58.161 56.400 0.038 0.000 2.466 98 E CB -2.303 27.420 29.700 0.039 0.000 1.740 98 E HN 0.200 nan 8.360 nan 0.000 0.469 99 L N 0.256 121.497 121.223 0.030 0.000 2.189 99 L HA 0.007 4.347 4.340 -0.000 0.000 0.214 99 L C 2.031 178.916 176.870 0.024 0.000 1.097 99 L CA 2.087 56.939 54.840 0.020 0.000 0.764 99 L CB -0.548 41.537 42.059 0.043 0.000 0.900 99 L HN 0.491 nan 8.230 nan 0.000 0.436 100 L N -1.580 119.674 121.223 0.052 0.000 1.958 100 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 100 L C 2.504 179.394 176.870 0.034 0.000 1.139 100 L CA 1.832 56.710 54.840 0.064 0.000 0.815 100 L CB -1.557 40.541 42.059 0.066 0.000 0.910 100 L HN 0.176 nan 8.230 nan 0.000 0.456 101 V N 0.736 120.669 119.914 0.032 0.000 2.332 101 V HA -0.444 3.676 4.120 -0.000 0.000 0.261 101 V C 2.617 178.717 176.094 0.011 0.000 1.116 101 V CA 2.695 65.009 62.300 0.022 0.000 1.110 101 V CB -0.670 31.169 31.823 0.026 0.000 0.782 101 V HN 0.685 nan 8.190 nan 0.000 0.458 102 R N 0.567 121.070 120.500 0.004 0.000 2.417 102 R HA 0.042 4.382 4.340 -0.000 0.000 0.220 102 R C 0.645 176.935 176.300 -0.018 0.000 1.128 102 R CA 1.064 57.158 56.100 -0.010 0.000 1.048 102 R CB -0.634 29.654 30.300 -0.020 0.000 0.835 102 R HN 0.863 nan 8.270 nan 0.000 0.483 103 A N -2.609 120.206 122.820 -0.008 0.000 3.502 103 A HA 0.546 4.866 4.320 -0.000 0.000 0.264 103 A C 1.151 178.741 177.584 0.010 0.000 1.099 103 A CA -0.044 51.989 52.037 -0.007 0.000 0.690 103 A CB -0.506 18.483 19.000 -0.019 0.000 1.449 103 A HN 0.118 nan 8.150 nan 0.000 0.700 104 G N -0.267 108.545 108.800 0.019 0.000 2.839 104 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.221 104 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.221 104 G C 0.402 175.316 174.900 0.024 0.000 1.271 104 G CA 1.982 47.097 45.100 0.025 0.000 0.789 104 G HN 0.766 nan 8.290 nan 0.000 0.659 105 L N -0.995 120.248 121.223 0.032 0.000 2.334 105 L HA 0.824 5.164 4.340 -0.000 0.000 0.270 105 L C 0.637 177.523 176.870 0.027 0.000 1.018 105 L CA -0.492 54.365 54.840 0.028 0.000 0.811 105 L CB 1.434 43.511 42.059 0.030 0.000 1.271 105 L HN 0.323 nan 8.230 nan 0.000 0.443 106 L N 0.186 121.422 121.223 0.022 0.000 5.449 106 L HA -0.181 4.159 4.340 -0.000 0.000 0.053 106 L C -0.492 176.392 176.870 0.022 0.000 3.569 106 L CA 1.737 56.590 54.840 0.022 0.000 1.012 106 L CB -1.042 41.032 42.059 0.026 0.000 3.298 106 L HN 1.052 nan 8.230 nan 0.000 1.144 107 K N 0.869 121.283 120.400 0.023 0.000 5.778 107 K HA -0.291 4.029 4.320 -0.000 0.000 0.585 107 K C 0.374 176.987 176.600 0.022 0.000 1.547 107 K CA 1.120 57.419 56.287 0.020 0.000 1.421 107 K CB -0.849 31.658 32.500 0.013 0.000 1.834 107 K HN 0.612 nan 8.250 nan 0.000 0.313 108 K N 1.134 121.552 120.400 0.029 0.000 3.186 108 K HA -0.276 4.044 4.320 -0.000 0.000 0.302 108 K C 1.632 178.260 176.600 0.047 0.000 1.160 108 K CA 2.039 58.345 56.287 0.031 0.000 0.911 108 K CB -1.611 30.887 32.500 -0.003 0.000 1.228 108 K HN 0.909 nan 8.250 nan 0.000 0.430 109 G N -0.683 108.142 108.800 0.043 0.000 2.499 109 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.221 109 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.221 109 G C 0.479 175.424 174.900 0.076 0.000 1.109 109 G CA 1.110 46.236 45.100 0.042 0.000 0.749 109 G HN 0.461 nan 8.290 nan 0.000 0.568 110 Y N -1.557 118.672 120.300 -0.118 0.000 2.675 110 Y HA -0.300 4.250 4.550 -0.000 0.000 0.443 110 Y C 0.651 176.341 175.900 -0.349 0.000 1.485 110 Y CA 0.192 58.163 58.100 -0.215 0.000 1.848 110 Y CB -0.765 37.552 38.460 -0.238 0.000 1.869 110 Y HN 0.330 nan 8.280 nan 0.000 0.452 111 R N 1.100 120.685 120.500 -1.526 0.000 3.701 111 R HA -0.101 4.239 4.340 -0.000 0.000 0.137 111 R C -0.080 175.860 176.300 -0.599 0.000 0.381 111 R CA 0.901 55.991 56.100 -1.685 0.000 0.700 111 R CB -0.974 27.979 30.300 -2.244 0.000 1.380 111 R HN 0.517 nan 8.270 nan 0.000 0.416 112 L N 2.195 123.357 121.223 -0.101 0.000 2.456 112 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 112 L C 0.119 177.028 176.870 0.066 0.000 1.189 112 L CA 0.529 55.390 54.840 0.034 0.000 0.846 112 L CB 0.765 42.855 42.059 0.053 0.000 1.111 112 L HN 0.574 nan 8.230 nan 0.000 0.475 113 K N 6.464 126.868 120.400 0.006 0.000 2.656 113 K HA 0.346 4.666 4.320 -0.000 0.000 0.241 113 K C -0.475 176.031 176.600 -0.157 0.000 0.967 113 K CA -0.648 55.595 56.287 -0.074 0.000 0.946 113 K CB 1.133 33.654 32.500 0.035 0.000 1.164 113 K HN 0.646 nan 8.250 nan 0.000 0.459 114 I N 3.094 123.458 120.570 -0.343 0.000 2.720 114 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 114 I C -0.731 175.319 176.117 -0.112 0.000 1.090 114 I CA -0.310 60.853 61.300 -0.227 0.000 1.384 114 I CB 0.486 38.323 38.000 -0.273 0.000 1.420 114 I HN 0.663 nan 8.210 nan 0.000 0.575 115 L N 3.313 124.518 121.223 -0.030 0.000 2.626 115 L HA 0.913 5.253 4.340 -0.000 0.000 0.280 115 L C 0.559 177.438 176.870 0.014 0.000 0.798 115 L CA -0.045 54.800 54.840 0.009 0.000 1.129 115 L CB -0.845 41.211 42.059 -0.005 0.000 1.650 115 L HN 1.240 nan 8.230 nan 0.000 0.341 116 G N -0.324 108.482 108.800 0.010 0.000 2.578 116 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.284 116 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.284 116 G C -0.234 174.670 174.900 0.007 0.000 1.283 116 G CA 0.631 45.735 45.100 0.006 0.000 0.944 116 G HN 1.010 nan 8.290 nan 0.000 0.558 117 E N 0.286 120.488 120.200 0.003 0.000 2.280 117 E HA 0.584 4.934 4.350 -0.000 0.000 0.261 117 E C 0.802 177.402 176.600 -0.001 0.000 1.088 117 E CA -0.192 56.209 56.400 0.002 0.000 0.915 117 E CB 1.366 31.066 29.700 0.001 0.000 1.141 117 E HN 1.777 nan 8.360 nan 0.000 0.433 118 G N 0.298 109.096 108.800 -0.003 0.000 2.113 118 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.082 118 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.082 118 G C -1.063 173.831 174.900 -0.010 0.000 1.155 118 G CA -0.533 44.562 45.100 -0.008 0.000 1.241 118 G HN 0.428 nan 8.290 nan 0.000 0.453 119 E N -0.305 119.886 120.200 -0.015 0.000 2.332 119 E HA 0.394 4.744 4.350 -0.000 0.000 0.262 119 E C 0.099 176.683 176.600 -0.026 0.000 1.088 119 E CA 0.342 56.733 56.400 -0.016 0.000 0.650 119 E CB -0.007 29.684 29.700 -0.014 0.000 1.086 119 E HN 1.586 nan 8.360 nan 0.000 0.426 120 A N 1.765 124.569 122.820 -0.028 0.000 2.573 120 A HA 0.000 4.320 4.320 -0.000 0.000 0.250 120 A C 0.740 178.297 177.584 -0.045 0.000 1.049 120 A CA 0.677 52.686 52.037 -0.047 0.000 0.767 120 A CB 0.155 19.137 19.000 -0.031 0.000 0.965 120 A HN 0.238 nan 8.150 nan 0.000 0.514 121 K N 3.076 123.439 120.400 -0.062 0.000 2.276 121 K HA 0.179 4.499 4.320 -0.000 0.000 0.259 121 K C -2.164 174.411 176.600 -0.041 0.000 1.001 121 K CA -1.391 54.868 56.287 -0.046 0.000 0.927 121 K CB 0.300 32.771 32.500 -0.048 0.000 0.969 121 K HN 0.470 nan 8.250 nan 0.000 0.490 122 P HA -0.014 nan 4.420 nan 0.000 0.259 122 P C -1.253 176.036 177.300 -0.018 0.000 1.211 122 P CA 0.375 63.463 63.100 -0.020 0.000 0.810 122 P CB -0.278 31.414 31.700 -0.014 0.000 0.815 123 L N 0.422 121.634 121.223 -0.018 0.000 2.722 123 L HA 0.337 4.676 4.340 -0.000 0.000 0.244 123 L C -0.312 176.561 176.870 0.005 0.000 1.023 123 L CA -0.877 53.958 54.840 -0.007 0.000 0.988 123 L CB 0.292 42.339 42.059 -0.021 0.000 1.245 123 L HN -0.057 nan 8.230 nan 0.000 0.508 124 K N 1.352 121.760 120.400 0.014 0.000 2.510 124 K HA 0.173 4.493 4.320 -0.000 0.000 0.272 124 K C -0.075 176.556 176.600 0.052 0.000 1.025 124 K CA 0.722 57.025 56.287 0.026 0.000 1.134 124 K CB 1.212 33.723 32.500 0.019 0.000 0.827 124 K HN 0.551 nan 8.250 nan 0.000 0.485 125 V N 4.100 124.068 119.914 0.089 0.000 2.483 125 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 125 V C -0.396 175.798 176.094 0.168 0.000 1.027 125 V CA -0.838 61.529 62.300 0.111 0.000 0.855 125 V CB 1.722 33.607 31.823 0.103 0.000 0.995 125 V HN 0.438 nan 8.190 nan 0.000 0.424 126 V N 6.198 126.170 119.914 0.097 0.000 2.732 126 V HA 0.952 5.072 4.120 -0.000 0.000 0.297 126 V C 0.774 176.863 176.094 -0.009 0.000 1.060 126 V CA 0.620 62.961 62.300 0.069 0.000 1.038 126 V CB 0.639 32.466 31.823 0.006 0.000 1.003 126 V HN 1.491 nan 8.190 nan 0.000 0.481 127 A N 1.633 124.414 122.820 -0.065 0.000 2.573 127 A HA 0.643 4.963 4.320 -0.000 0.000 0.310 127 A C -0.010 177.412 177.584 -0.270 0.000 1.142 127 A CA -0.384 51.516 52.037 -0.228 0.000 0.620 127 A CB 0.867 19.522 19.000 -0.575 0.000 1.382 127 A HN 0.798 nan 8.150 nan 0.000 0.545 128 H N -0.757 118.266 119.070 -0.079 0.000 3.241 128 H HA 0.593 5.149 4.556 -0.000 0.000 0.260 128 H C 0.279 175.700 175.328 0.156 0.000 1.084 128 H CA 1.073 57.150 56.048 0.047 0.000 1.203 128 H CB 1.267 31.017 29.762 -0.021 0.000 1.524 128 H HN 1.085 nan 8.280 nan 0.000 0.521 129 A N 0.479 123.366 122.820 0.112 0.000 2.594 129 A HA 0.539 4.859 4.320 -0.000 0.000 0.296 129 A C -1.822 175.694 177.584 -0.113 0.000 1.056 129 A CA -0.568 51.525 52.037 0.092 0.000 0.693 129 A CB 0.849 19.826 19.000 -0.039 0.000 1.278 129 A HN 0.050 nan 8.150 nan 0.000 0.408 130 F N 0.274 120.221 119.950 -0.005 0.000 2.664 130 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 130 F C 0.752 176.536 175.800 -0.027 0.000 1.090 130 F CA -0.731 57.262 58.000 -0.010 0.000 0.978 130 F CB 2.359 41.352 39.000 -0.011 0.000 1.378 130 F HN 0.529 nan 8.300 nan 0.000 0.495 131 S N -0.113 115.694 115.700 0.178 0.000 2.617 131 S HA 0.235 4.705 4.470 -0.000 0.000 0.283 131 S C 0.733 175.373 174.600 0.068 0.000 1.189 131 S CA -1.016 57.232 58.200 0.080 0.000 1.036 131 S CB 1.714 64.942 63.200 0.046 0.000 1.014 131 S HN 0.673 nan 8.310 nan 0.000 0.522 132 K N 0.802 121.221 120.400 0.031 0.000 2.442 132 K HA -0.138 4.182 4.320 -0.000 0.000 0.200 132 K C 1.766 178.375 176.600 0.015 0.000 1.045 132 K CA 1.224 57.520 56.287 0.015 0.000 0.937 132 K CB -0.108 32.394 32.500 0.004 0.000 0.757 132 K HN 0.552 nan 8.250 nan 0.000 0.474 133 S N -1.207 114.509 115.700 0.026 0.000 2.502 133 S HA 0.150 4.620 4.470 -0.000 0.000 0.228 133 S C 1.693 176.314 174.600 0.035 0.000 1.061 133 S CA 0.372 58.585 58.200 0.022 0.000 0.935 133 S CB 0.180 63.391 63.200 0.018 0.000 0.809 133 S HN 0.380 nan 8.310 nan 0.000 0.510 134 A N 1.898 124.758 122.820 0.068 0.000 2.072 134 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 134 A C 2.030 179.675 177.584 0.101 0.000 1.156 134 A CA 0.397 52.495 52.037 0.102 0.000 0.701 134 A CB -0.548 18.547 19.000 0.158 0.000 0.816 134 A HN 0.514 nan 8.150 nan 0.000 0.458 135 L N 0.139 121.400 121.223 0.062 0.000 1.943 135 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 135 L C 2.318 179.165 176.870 -0.038 0.000 1.074 135 L CA 2.194 57.010 54.840 -0.041 0.000 0.759 135 L CB -1.014 41.011 42.059 -0.056 0.000 0.888 135 L HN 0.376 nan 8.230 nan 0.000 0.433 136 E N 0.046 120.234 120.200 -0.020 0.000 2.219 136 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 136 E C 1.990 178.582 176.600 -0.014 0.000 0.998 136 E CA 0.756 57.144 56.400 -0.020 0.000 0.818 136 E CB -0.182 29.510 29.700 -0.013 0.000 0.741 136 E HN 0.367 nan 8.360 nan 0.000 0.477 137 K N 0.280 120.679 120.400 -0.001 0.000 2.152 137 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 137 K C 2.009 178.606 176.600 -0.006 0.000 1.048 137 K CA 0.857 57.146 56.287 0.002 0.000 0.933 137 K CB -0.132 32.377 32.500 0.016 0.000 0.721 137 K HN 0.302 nan 8.250 nan 0.000 0.447 138 L N -2.410 118.805 121.223 -0.013 0.000 3.184 138 L HA 0.381 4.721 4.340 -0.000 0.000 0.283 138 L C 1.518 178.363 176.870 -0.042 0.000 1.218 138 L CA -0.350 54.476 54.840 -0.023 0.000 1.028 138 L CB 0.223 42.274 42.059 -0.014 0.000 1.400 138 L HN -0.217 nan 8.230 nan 0.000 0.591 139 K N 1.892 122.264 120.400 -0.046 0.000 2.360 139 K HA -0.078 4.242 4.320 -0.000 0.000 0.201 139 K C 1.893 178.472 176.600 -0.035 0.000 1.046 139 K CA 1.096 57.354 56.287 -0.049 0.000 0.945 139 K CB 0.029 32.502 32.500 -0.046 0.000 0.750 139 K HN 0.493 nan 8.250 nan 0.000 0.464 140 A N 1.267 124.071 122.820 -0.028 0.000 1.859 140 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 140 A C 1.156 178.726 177.584 -0.024 0.000 1.242 140 A CA 2.156 54.180 52.037 -0.022 0.000 0.661 140 A CB -0.623 18.366 19.000 -0.019 0.000 0.842 140 A HN 0.554 nan 8.150 nan 0.000 0.455 141 A N -3.261 119.543 122.820 -0.025 0.000 2.001 141 A HA 0.530 4.850 4.320 -0.000 0.000 0.259 141 A C 0.242 177.811 177.584 -0.025 0.000 1.410 141 A CA 0.498 52.519 52.037 -0.026 0.000 1.208 141 A CB -0.324 18.664 19.000 -0.020 0.000 1.163 141 A HN 1.576 nan 8.150 nan 0.000 0.651 142 G N 0.269 109.050 108.800 -0.031 0.000 3.244 142 G HA2 0.750 4.710 3.960 -0.000 0.000 0.197 142 G HA3 0.750 4.710 3.960 -0.000 0.000 0.197 142 G C 0.408 175.292 174.900 -0.027 0.000 1.531 142 G CA 0.181 45.266 45.100 -0.024 0.000 0.747 142 G HN 1.544 nan 8.290 nan 0.000 0.763 143 G N -0.630 108.153 108.800 -0.029 0.000 2.617 143 G HA2 0.520 4.480 3.960 -0.000 0.000 0.306 143 G HA3 0.520 4.480 3.960 -0.000 0.000 0.306 143 G C -0.716 174.113 174.900 -0.118 0.000 1.360 143 G CA -0.234 44.846 45.100 -0.032 0.000 0.983 143 G HN 0.318 nan 8.290 nan 0.000 0.496 144 E N 0.584 120.708 120.200 -0.128 0.000 2.465 144 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 144 E C -1.913 174.598 176.600 -0.149 0.000 1.028 144 E CA -0.906 55.361 56.400 -0.221 0.000 0.899 144 E CB 0.325 29.932 29.700 -0.155 0.000 1.032 144 E HN 0.379 nan 8.360 nan 0.000 0.468 145 P HA 0.036 nan 4.420 nan 0.000 0.275 145 P C -0.268 177.109 177.300 0.129 0.000 1.227 145 P CA 0.010 63.134 63.100 0.039 0.000 0.781 145 P CB 1.762 33.498 31.700 0.059 0.000 0.906 146 V N 2.969 122.931 119.914 0.081 0.000 6.263 146 V HA 0.093 4.213 4.120 -0.000 0.000 0.072 146 V C 0.423 176.526 176.094 0.015 0.000 0.947 146 V CA 0.059 62.436 62.300 0.127 0.000 1.160 146 V CB -0.452 31.485 31.823 0.190 0.000 2.241 146 V HN 0.412 nan 8.190 nan 0.000 0.442 147 L N 2.821 124.073 121.223 0.047 0.000 2.084 147 L HA 0.068 4.408 4.340 -0.000 0.000 0.198 147 L C 0.049 176.931 176.870 0.020 0.000 0.705 147 L CA 1.971 56.840 54.840 0.049 0.000 1.255 147 L CB -1.304 40.788 42.059 0.055 0.000 0.984 147 L HN 0.810 nan 8.230 nan 0.000 0.404 148 L N -2.583 118.663 121.223 0.039 0.000 2.735 148 L HA 0.523 4.863 4.340 -0.000 0.000 0.258 148 L C -0.777 176.117 176.870 0.039 0.000 0.920 148 L CA -0.378 54.485 54.840 0.038 0.000 0.958 148 L CB 1.162 43.261 42.059 0.067 0.000 1.499 148 L HN 0.756 nan 8.230 nan 0.000 0.441 149 E N 2.024 122.241 120.200 0.030 0.000 3.896 149 E HA 0.808 5.158 4.350 -0.000 0.000 0.217 149 E C -0.580 176.035 176.600 0.026 0.000 1.150 149 E CA 0.303 56.719 56.400 0.027 0.000 1.338 149 E CB 0.702 30.413 29.700 0.019 0.000 1.242 149 E HN 1.048 nan 8.360 nan 0.000 0.435 150 A N 0.000 122.839 122.820 0.032 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.055 52.037 0.030 0.000 0.836 150 A CB 0.000 19.016 19.000 0.026 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486