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 2xg2_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 0.523 121.746 121.223 -0.000 0.000 2.542 6 L HA 0.706 5.046 4.340 -0.000 0.000 0.239 6 L C 1.223 178.092 176.870 -0.001 0.000 1.256 6 L CA -1.036 53.804 54.840 -0.000 0.000 1.282 6 L CB 0.490 42.549 42.059 -0.000 0.000 1.667 6 L HN -0.018 nan 8.230 nan 0.000 0.484 7 R N 0.253 120.753 120.500 -0.001 0.000 2.082 7 R HA 0.110 4.450 4.340 -0.000 0.000 0.234 7 R C -1.663 174.636 176.300 -0.001 0.000 1.136 7 R CA 0.751 56.851 56.100 -0.001 0.000 0.935 7 R CB -2.775 27.524 30.300 -0.001 0.000 0.842 7 R HN 0.534 nan 8.270 nan 0.000 0.430 8 P HA 0.058 nan 4.420 nan 0.000 0.271 8 P C -0.536 176.764 177.300 -0.001 0.000 1.216 8 P CA -0.187 62.912 63.100 -0.001 0.000 0.771 8 P CB 0.101 31.800 31.700 -0.001 0.000 0.864 9 N N 2.711 121.410 118.700 -0.001 0.000 2.676 9 N HA -0.176 4.564 4.740 -0.000 0.000 0.290 9 N C -1.946 173.564 175.510 -0.001 0.000 1.109 9 N CA 0.503 53.552 53.050 -0.001 0.000 0.779 9 N CB -0.581 37.905 38.487 -0.001 0.000 0.947 9 N HN 0.428 nan 8.380 nan 0.000 0.566 10 P HA 0.254 nan 4.420 nan 0.000 0.434 10 P C 0.018 177.318 177.300 -0.001 0.000 1.289 10 P CA -0.044 63.056 63.100 -0.001 0.000 1.766 10 P CB 0.520 32.219 31.700 -0.001 0.000 1.732 11 G N 0.589 109.388 108.800 -0.001 0.000 2.462 11 G HA2 0.555 4.515 3.960 -0.000 0.000 0.319 11 G HA3 0.555 4.515 3.960 -0.000 0.000 0.319 11 G C -0.091 174.808 174.900 -0.001 0.000 1.171 11 G CA -0.209 44.891 45.100 -0.001 0.000 0.920 11 G HN 0.238 nan 8.290 nan 0.000 0.499 12 A N 0.163 122.982 122.820 -0.001 0.000 2.632 12 A HA 0.090 4.410 4.320 -0.000 0.000 0.231 12 A C 0.985 178.569 177.584 -0.001 0.000 1.027 12 A CA 0.946 52.982 52.037 -0.001 0.000 0.759 12 A CB -0.407 18.592 19.000 -0.001 0.000 0.939 12 A HN 1.031 nan 8.150 nan 0.000 0.505 13 N N 0.751 119.451 118.700 -0.001 0.000 2.538 13 N HA 0.269 5.009 4.740 -0.000 0.000 0.292 13 N C 0.630 176.139 175.510 -0.001 0.000 1.262 13 N CA -0.380 52.669 53.050 -0.001 0.000 0.976 13 N CB 0.599 39.086 38.487 -0.000 0.000 1.161 13 N HN 0.582 nan 8.380 nan 0.000 0.598 14 K N -0.688 119.712 120.400 -0.001 0.000 2.564 14 K HA -0.236 4.084 4.320 -0.000 0.000 0.203 14 K C 0.086 176.685 176.600 -0.001 0.000 0.991 14 K CA 1.781 58.067 56.287 -0.001 0.000 0.888 14 K CB -0.352 32.148 32.500 -0.001 0.000 1.060 14 K HN 0.546 nan 8.250 nan 0.000 0.514 15 R N -0.291 120.208 120.500 -0.001 0.000 2.718 15 R HA 0.089 4.429 4.340 -0.000 0.000 0.266 15 R C 0.368 176.668 176.300 -0.000 0.000 1.776 15 R CA -0.283 55.816 56.100 -0.001 0.000 1.567 15 R CB 1.043 31.343 30.300 0.000 0.000 1.336 15 R HN 0.115 nan 8.270 nan 0.000 0.619 16 R N 1.045 121.544 120.500 -0.001 0.000 2.066 16 R HA 0.041 4.381 4.340 -0.000 0.000 0.224 16 R C 1.208 177.508 176.300 -0.001 0.000 1.122 16 R CA 1.115 57.215 56.100 -0.001 0.000 0.974 16 R CB -0.083 30.216 30.300 -0.002 0.000 0.871 16 R HN 0.214 nan 8.270 nan 0.000 0.435 17 K N -0.762 119.636 120.400 -0.002 0.000 3.580 17 K HA -0.276 4.044 4.320 -0.000 0.000 0.288 17 K C 1.155 177.753 176.600 -0.002 0.000 1.160 17 K CA 1.534 57.820 56.287 -0.002 0.000 1.053 17 K CB -1.262 31.237 32.500 -0.001 0.000 1.362 17 K HN 0.324 nan 8.250 nan 0.000 0.436 18 R N 0.235 120.734 120.500 -0.002 0.000 2.338 18 R HA -0.180 4.160 4.340 -0.000 0.000 0.272 18 R C 0.664 176.962 176.300 -0.003 0.000 1.180 18 R CA 1.588 57.687 56.100 -0.002 0.000 1.020 18 R CB -1.824 28.475 30.300 -0.002 0.000 0.885 18 R HN 0.628 nan 8.270 nan 0.000 0.488 19 V N 0.072 119.983 119.914 -0.004 0.000 2.620 19 V HA 0.144 4.264 4.120 -0.000 0.000 0.250 19 V C 0.976 177.067 176.094 -0.005 0.000 0.990 19 V CA 0.261 62.557 62.300 -0.006 0.000 1.196 19 V CB -0.658 31.160 31.823 -0.008 0.000 1.075 19 V HN 0.186 nan 8.190 nan 0.000 0.473 20 G N 4.619 113.417 108.800 -0.004 0.000 2.504 20 G HA2 0.433 4.393 3.960 -0.000 0.000 0.288 20 G HA3 0.433 4.393 3.960 -0.000 0.000 0.288 20 G C -0.009 174.887 174.900 -0.007 0.000 1.182 20 G CA -1.169 43.929 45.100 -0.004 0.000 0.894 20 G HN 0.748 nan 8.290 nan 0.000 0.521 21 R N -0.146 120.349 120.500 -0.008 0.000 2.316 21 R HA 0.330 4.670 4.340 -0.000 0.000 0.314 21 R C 0.238 176.531 176.300 -0.012 0.000 1.069 21 R CA 0.031 56.123 56.100 -0.014 0.000 0.959 21 R CB 1.056 31.343 30.300 -0.023 0.000 0.987 21 R HN 0.480 nan 8.270 nan 0.000 0.446 22 G N 4.671 113.464 108.800 -0.011 0.000 2.603 22 G HA2 0.347 4.307 3.960 -0.000 0.000 0.324 22 G HA3 0.347 4.307 3.960 -0.000 0.000 0.324 22 G C -2.429 172.466 174.900 -0.008 0.000 1.178 22 G CA -1.167 43.928 45.100 -0.007 0.000 1.023 22 G HN 0.348 nan 8.290 nan 0.000 0.482 23 P HA 0.365 nan 4.420 nan 0.000 0.247 23 P C 0.149 177.447 177.300 -0.003 0.000 1.756 23 P CA -0.056 63.038 63.100 -0.011 0.000 1.117 23 P CB 1.116 32.803 31.700 -0.021 0.000 1.869 24 G N 0.273 109.074 108.800 0.002 0.000 2.160 24 G HA2 0.489 4.449 3.960 -0.000 0.000 0.288 24 G HA3 0.489 4.449 3.960 -0.000 0.000 0.288 24 G C -1.116 173.790 174.900 0.010 0.000 1.335 24 G CA -0.396 44.708 45.100 0.005 0.000 1.249 24 G HN 0.350 nan 8.290 nan 0.000 0.614 25 S N 0.387 116.095 115.700 0.014 0.000 2.884 25 S HA 0.358 4.828 4.470 -0.000 0.000 0.274 25 S C 1.454 176.074 174.600 0.032 0.000 0.782 25 S CA 0.566 58.780 58.200 0.023 0.000 0.854 25 S CB -0.181 63.035 63.200 0.027 0.000 1.076 25 S HN 1.905 nan 8.310 nan 0.000 0.525 26 G N 2.648 111.468 108.800 0.032 0.000 2.624 26 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.221 26 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.221 26 G C 0.558 175.484 174.900 0.043 0.000 1.169 26 G CA 1.573 46.689 45.100 0.027 0.000 0.771 26 G HN 1.046 nan 8.290 nan 0.000 0.598 27 H N -0.459 118.606 119.070 -0.007 0.000 2.597 27 H HA 0.506 5.062 4.556 -0.000 0.000 0.303 27 H C 0.766 176.086 175.328 -0.012 0.000 1.057 27 H CA 0.117 56.160 56.048 -0.009 0.000 1.261 27 H CB 0.571 30.329 29.762 -0.007 0.000 1.397 27 H HN 0.452 nan 8.280 nan 0.000 0.461 28 G N 3.952 112.914 108.800 0.270 0.000 1.894 28 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.076 28 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.076 28 G C -1.290 173.639 174.900 0.049 0.000 0.954 28 G CA -0.752 44.445 45.100 0.162 0.000 1.214 28 G HN 0.463 nan 8.290 nan 0.000 0.409 29 K N 2.097 122.508 120.400 0.017 0.000 2.540 29 K HA 0.645 4.965 4.320 -0.000 0.000 0.218 29 K C -0.176 176.420 176.600 -0.007 0.000 1.017 29 K CA -0.184 56.094 56.287 -0.015 0.000 1.029 29 K CB 1.495 33.968 32.500 -0.045 0.000 1.348 29 K HN 0.575 nan 8.250 nan 0.000 0.508 30 T N -0.486 114.065 114.554 -0.005 0.000 2.888 30 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 30 T C 1.289 175.988 174.700 -0.002 0.000 1.013 30 T CA -0.310 61.789 62.100 -0.001 0.000 0.938 30 T CB 1.044 69.911 68.868 -0.002 0.000 1.298 30 T HN 0.474 nan 8.240 nan 0.000 0.580 31 A N 1.244 124.064 122.820 0.000 0.000 5.159 31 A HA -0.355 3.965 4.320 -0.000 0.000 0.362 31 A C 2.060 179.647 177.584 0.005 0.000 1.583 31 A CA 3.879 55.917 52.037 0.002 0.000 0.689 31 A CB -2.745 16.255 19.000 0.000 0.000 1.532 31 A HN 1.602 nan 8.150 nan 0.000 0.417 32 T N -1.696 112.863 114.554 0.007 0.000 3.118 32 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 32 T C 0.729 175.440 174.700 0.018 0.000 1.166 32 T CA 1.823 63.932 62.100 0.015 0.000 1.073 32 T CB -0.448 68.432 68.868 0.020 0.000 0.884 32 T HN 1.893 nan 8.240 nan 0.000 0.550 33 R N 0.599 121.103 120.500 0.007 0.000 1.602 33 R HA -0.042 4.298 4.340 -0.000 0.000 0.389 33 R C 0.498 176.791 176.300 -0.012 0.000 1.286 33 R CA 0.638 56.737 56.100 -0.001 0.000 1.170 33 R CB -1.685 28.620 30.300 0.009 0.000 3.387 33 R HN 0.831 nan 8.270 nan 0.000 0.484 34 G N 4.816 113.579 108.800 -0.062 0.000 2.891 34 G HA2 0.023 3.983 3.960 -0.000 0.000 0.336 34 G HA3 0.023 3.983 3.960 -0.000 0.000 0.336 34 G C -0.225 174.556 174.900 -0.198 0.000 0.202 34 G CA 1.350 46.344 45.100 -0.176 0.000 1.222 34 G HN 1.084 nan 8.290 nan 0.000 0.344 35 H N -0.171 118.903 119.070 0.006 0.000 3.168 35 H HA -0.129 4.427 4.556 -0.000 0.000 0.167 35 H C 0.946 176.276 175.328 0.004 0.000 1.077 35 H CA 0.262 56.313 56.048 0.005 0.000 1.004 35 H CB -0.954 28.812 29.762 0.006 0.000 1.878 35 H HN 1.051 nan 8.280 nan 0.000 0.294 36 K N -1.622 118.872 120.400 0.156 0.000 1.979 36 K HA -0.003 4.317 4.320 -0.000 0.000 0.715 36 K C 0.651 177.281 176.600 0.050 0.000 1.991 36 K CA 1.487 57.819 56.287 0.074 0.000 1.066 36 K CB -1.614 30.927 32.500 0.069 0.000 1.952 36 K HN 1.919 nan 8.250 nan 0.000 0.444 37 G N 1.443 110.263 108.800 0.033 0.000 2.270 37 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.224 37 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.224 37 G C 0.015 174.925 174.900 0.016 0.000 1.079 37 G CA 1.494 46.608 45.100 0.023 0.000 0.807 37 G HN 0.810 nan 8.290 nan 0.000 0.492 38 Q N -2.450 117.358 119.800 0.013 0.000 1.596 38 Q HA 0.626 4.966 4.340 -0.000 0.000 0.145 38 Q C -0.234 175.770 176.000 0.006 0.000 0.451 38 Q CA -0.370 55.438 55.803 0.008 0.000 0.764 38 Q CB 0.828 29.569 28.738 0.006 0.000 0.814 38 Q HN 0.211 nan 8.270 nan 0.000 0.190 39 K N -0.366 120.037 120.400 0.005 0.000 2.768 39 K HA 0.192 4.512 4.320 -0.000 0.000 0.288 39 K C -1.386 175.215 176.600 0.001 0.000 1.128 39 K CA 0.816 57.105 56.287 0.003 0.000 0.987 39 K CB 1.271 33.772 32.500 0.002 0.000 1.377 39 K HN 0.619 nan 8.250 nan 0.000 0.409 40 S N 2.040 117.741 115.700 0.002 0.000 2.617 40 S HA -0.082 4.388 4.470 -0.000 0.000 0.262 40 S C -1.037 173.564 174.600 0.002 0.000 1.469 40 S CA 0.381 58.581 58.200 -0.000 0.000 0.897 40 S CB -0.389 62.809 63.200 -0.003 0.000 1.181 40 S HN 0.503 nan 8.310 nan 0.000 0.766 41 R N 1.803 122.307 120.500 0.007 0.000 2.471 41 R HA 0.721 5.061 4.340 -0.000 0.000 0.292 41 R C 0.591 176.898 176.300 0.012 0.000 1.192 41 R CA 0.057 56.164 56.100 0.012 0.000 1.257 41 R CB 0.049 30.361 30.300 0.019 0.000 1.130 41 R HN 0.363 nan 8.270 nan 0.000 0.558 42 S N -0.842 114.864 115.700 0.009 0.000 2.842 42 S HA 0.141 4.611 4.470 -0.000 0.000 0.240 42 S C 1.106 175.710 174.600 0.007 0.000 0.987 42 S CA 0.145 58.349 58.200 0.008 0.000 1.166 42 S CB 0.645 63.847 63.200 0.004 0.000 0.942 42 S HN 0.520 nan 8.310 nan 0.000 0.403 43 G N 0.767 109.570 108.800 0.005 0.000 3.738 43 G HA2 0.567 4.526 3.960 -0.000 0.000 0.241 43 G HA3 0.567 4.526 3.960 -0.000 0.000 0.241 43 G C 0.615 175.518 174.900 0.005 0.000 1.068 43 G CA 0.542 45.644 45.100 0.004 0.000 0.899 43 G HN 1.299 nan 8.290 nan 0.000 0.519 44 G N -0.265 108.538 108.800 0.005 0.000 2.757 44 G HA2 0.217 4.177 3.960 -0.000 0.000 0.638 44 G HA3 0.217 4.177 3.960 -0.000 0.000 0.638 44 G C -0.420 174.481 174.900 0.001 0.000 1.344 44 G CA -0.329 44.774 45.100 0.005 0.000 0.855 44 G HN 0.965 nan 8.290 nan 0.000 0.537 45 L N -1.110 120.114 121.223 0.002 0.000 2.376 45 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 45 L C 1.866 178.739 176.870 0.005 0.000 1.035 45 L CA -0.754 54.086 54.840 -0.000 0.000 0.800 45 L CB -0.033 42.027 42.059 0.002 0.000 1.290 45 L HN 0.748 nan 8.230 nan 0.000 0.462 46 K N -0.659 119.741 120.400 -0.000 0.000 1.978 46 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 46 K C 0.497 177.132 176.600 0.058 0.000 1.049 46 K CA 2.088 58.378 56.287 0.005 0.000 0.939 46 K CB -0.093 32.380 32.500 -0.045 0.000 0.721 46 K HN 0.753 nan 8.250 nan 0.000 0.441 47 D N -2.309 118.146 120.400 0.092 0.000 2.973 47 D HA 0.080 4.720 4.640 -0.000 0.000 0.187 47 D C -1.569 174.768 176.300 0.062 0.000 1.467 47 D CA -0.014 54.048 54.000 0.103 0.000 1.515 47 D CB -0.167 40.742 40.800 0.182 0.000 1.182 47 D HN 0.016 nan 8.370 nan 0.000 0.213 48 P HA 0.313 nan 4.420 nan 0.000 0.274 48 P C 0.936 178.260 177.300 0.040 0.000 1.352 48 P CA 0.043 63.188 63.100 0.076 0.000 0.947 48 P CB 0.914 32.644 31.700 0.049 0.000 1.437 49 R N 1.561 122.076 120.500 0.024 0.000 2.270 49 R HA -0.226 4.114 4.340 -0.000 0.000 0.260 49 R C 1.976 178.245 176.300 -0.052 0.000 1.127 49 R CA 2.723 58.819 56.100 -0.008 0.000 0.969 49 R CB -0.274 30.024 30.300 -0.003 0.000 0.918 49 R HN 0.385 nan 8.270 nan 0.000 0.455 50 R N -2.503 117.945 120.500 -0.086 0.000 2.541 50 R HA 0.225 4.565 4.340 -0.000 0.000 0.332 50 R C -0.270 175.792 176.300 -0.397 0.000 0.951 50 R CA -0.259 55.680 56.100 -0.268 0.000 1.136 50 R CB 0.506 30.559 30.300 -0.411 0.000 1.449 50 R HN -0.082 nan 8.270 nan 0.000 0.531 51 F N 1.569 121.517 119.950 -0.004 0.000 2.661 51 F HA 0.519 5.046 4.527 -0.000 0.000 0.347 51 F C -0.141 175.656 175.800 -0.005 0.000 1.086 51 F CA -0.716 57.282 58.000 -0.004 0.000 1.016 51 F CB 1.294 40.292 39.000 -0.003 0.000 1.368 51 F HN -0.068 nan 8.300 nan 0.000 0.505 52 E N -0.278 120.168 120.200 0.410 0.000 9.073 52 E HA 0.103 4.453 4.350 -0.000 0.000 0.486 52 E C 0.364 177.029 176.600 0.108 0.000 1.369 52 E CA 1.135 57.643 56.400 0.181 0.000 2.399 52 E CB -1.342 28.423 29.700 0.108 0.000 1.019 52 E HN 1.079 nan 8.360 nan 0.000 0.265 53 G N -0.847 107.992 108.800 0.065 0.000 2.796 53 G HA2 0.205 4.165 3.960 -0.000 0.000 0.198 53 G HA3 0.205 4.165 3.960 -0.000 0.000 0.198 53 G C 1.014 175.934 174.900 0.032 0.000 1.062 53 G CA 0.896 46.020 45.100 0.040 0.000 0.752 53 G HN 1.865 nan 8.290 nan 0.000 0.487 54 G N 0.169 108.999 108.800 0.049 0.000 2.159 54 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.227 54 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.227 54 G C 0.493 175.415 174.900 0.038 0.000 0.986 54 G CA 1.387 46.503 45.100 0.027 0.000 0.651 54 G HN 1.506 nan 8.290 nan 0.000 0.523 55 R N -0.733 119.797 120.500 0.050 0.000 2.603 55 R HA 0.713 5.053 4.340 -0.000 0.000 0.231 55 R C 1.340 177.676 176.300 0.059 0.000 1.263 55 R CA 0.240 56.365 56.100 0.042 0.000 1.102 55 R CB -0.058 30.261 30.300 0.032 0.000 1.527 55 R HN 0.061 nan 8.270 nan 0.000 0.554 56 S N 0.294 116.021 115.700 0.044 0.000 2.609 56 S HA -0.119 4.351 4.470 -0.000 0.000 0.250 56 S C 0.356 174.983 174.600 0.044 0.000 0.974 56 S CA 1.304 59.530 58.200 0.044 0.000 0.962 56 S CB -1.032 62.184 63.200 0.026 0.000 0.756 56 S HN 0.762 nan 8.310 nan 0.000 0.539 57 T N 1.042 115.630 114.554 0.056 0.000 0.541 57 T HA -0.234 4.116 4.350 -0.000 0.000 0.774 57 T C 0.301 174.993 174.700 -0.013 0.000 0.992 57 T CA 1.076 63.190 62.100 0.023 0.000 4.077 57 T CB -0.451 68.416 68.868 -0.002 0.000 2.303 57 T HN 0.338 nan 8.240 nan 0.000 0.398 58 T N 5.022 119.553 114.554 -0.037 0.000 3.500 58 T HA 0.267 4.617 4.350 -0.000 0.000 0.244 58 T C 1.495 176.163 174.700 -0.052 0.000 0.962 58 T CA 0.497 62.576 62.100 -0.036 0.000 0.932 58 T CB -0.523 68.325 68.868 -0.034 0.000 1.096 58 T HN 0.589 nan 8.240 nan 0.000 0.617 59 L N 0.378 121.567 121.223 -0.057 0.000 2.628 59 L HA 0.354 4.694 4.340 -0.000 0.000 0.229 59 L C 1.707 178.559 176.870 -0.030 0.000 1.137 59 L CA 0.135 54.938 54.840 -0.061 0.000 0.909 59 L CB -0.291 41.717 42.059 -0.085 0.000 1.137 59 L HN 0.309 nan 8.230 nan 0.000 0.470 60 M N -1.128 118.460 119.600 -0.020 0.000 2.628 60 M HA 0.203 4.683 4.480 -0.000 0.000 0.232 60 M C 0.608 176.901 176.300 -0.011 0.000 1.128 60 M CA -0.083 55.211 55.300 -0.010 0.000 1.040 60 M CB -0.498 32.100 32.600 -0.003 0.000 1.608 60 M HN 0.146 nan 8.290 nan 0.000 0.507 61 R N 2.308 122.798 120.500 -0.017 0.000 3.066 61 R HA 0.655 4.995 4.340 -0.000 0.000 0.220 61 R C 0.227 176.520 176.300 -0.013 0.000 1.122 61 R CA -0.328 55.763 56.100 -0.015 0.000 1.083 61 R CB -0.431 29.857 30.300 -0.019 0.000 0.947 61 R HN 0.362 nan 8.270 nan 0.000 0.495 62 L N -4.167 117.048 121.223 -0.012 0.000 2.518 62 L HA 0.477 4.817 4.340 -0.000 0.000 0.257 62 L C -2.144 174.720 176.870 -0.010 0.000 0.980 62 L CA -1.996 52.838 54.840 -0.010 0.000 0.837 62 L CB 0.662 42.717 42.059 -0.007 0.000 1.410 62 L HN 0.371 nan 8.230 nan 0.000 0.410 63 P HA -0.061 nan 4.420 nan 0.000 0.234 63 P C 1.395 178.691 177.300 -0.006 0.000 1.162 63 P CA 0.367 63.463 63.100 -0.008 0.000 0.759 63 P CB 0.083 31.779 31.700 -0.006 0.000 0.813 64 K N 1.316 121.713 120.400 -0.006 0.000 2.296 64 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 64 K C 1.533 178.130 176.600 -0.005 0.000 1.042 64 K CA 1.416 57.700 56.287 -0.005 0.000 0.934 64 K CB -0.379 32.118 32.500 -0.005 0.000 0.727 64 K HN 0.179 nan 8.250 nan 0.000 0.480 65 R N 1.045 121.541 120.500 -0.006 0.000 2.387 65 R HA -0.022 4.318 4.340 -0.000 0.000 0.203 65 R C 0.363 176.660 176.300 -0.005 0.000 1.121 65 R CA 0.371 56.467 56.100 -0.006 0.000 1.129 65 R CB -0.896 29.400 30.300 -0.007 0.000 0.905 65 R HN 0.299 nan 8.270 nan 0.000 0.477 66 G N 1.007 109.805 108.800 -0.004 0.000 2.669 66 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.227 66 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.227 66 G C 0.009 174.907 174.900 -0.003 0.000 1.210 66 G CA 0.516 45.614 45.100 -0.004 0.000 0.855 66 G HN 0.585 nan 8.290 nan 0.000 0.551 67 M N 0.334 119.933 119.600 -0.003 0.000 3.721 67 M HA -0.113 4.367 4.480 -0.000 0.000 0.169 67 M C 0.500 176.798 176.300 -0.003 0.000 1.425 67 M CA 0.201 55.500 55.300 -0.003 0.000 0.994 67 M CB -1.201 31.397 32.600 -0.003 0.000 1.438 67 M HN 0.669 nan 8.290 nan 0.000 0.461 68 Q N 0.937 120.735 119.800 -0.003 0.000 2.141 68 Q HA 0.773 5.113 4.340 -0.000 0.000 0.194 68 Q C 0.931 176.930 176.000 -0.002 0.000 0.975 68 Q CA 1.737 57.538 55.803 -0.003 0.000 0.834 68 Q CB 0.663 29.400 28.738 -0.002 0.000 0.916 68 Q HN 0.960 nan 8.270 nan 0.000 0.484 69 G N -0.662 108.137 108.800 -0.002 0.000 2.361 69 G HA2 0.385 4.345 3.960 -0.000 0.000 0.299 69 G HA3 0.385 4.345 3.960 -0.000 0.000 0.299 69 G C -1.766 173.134 174.900 -0.001 0.000 1.544 69 G CA -0.861 44.239 45.100 -0.001 0.000 0.860 69 G HN -0.093 nan 8.290 nan 0.000 0.610 70 Q N 0.427 120.227 119.800 -0.000 0.000 2.306 70 Q HA 0.418 4.758 4.340 -0.000 0.000 0.265 70 Q C 1.391 177.392 176.000 0.001 0.000 1.022 70 Q CA -0.867 54.936 55.803 0.000 0.000 0.853 70 Q CB 2.032 30.770 28.738 -0.000 0.000 1.327 70 Q HN 0.760 nan 8.270 nan 0.000 0.449 71 V N 3.007 122.921 119.914 0.001 0.000 2.418 71 V HA -0.209 3.911 4.120 -0.000 0.000 0.258 71 V C -0.509 175.586 176.094 0.001 0.000 1.088 71 V CA 2.405 64.706 62.300 0.001 0.000 1.091 71 V CB -0.592 31.232 31.823 0.001 0.000 0.669 71 V HN 0.763 nan 8.190 nan 0.000 0.461 72 P HA 0.363 nan 4.420 nan 0.000 0.257 72 P C 0.504 177.805 177.300 0.001 0.000 1.241 72 P CA 1.315 64.415 63.100 0.001 0.000 0.816 72 P CB 0.342 32.042 31.700 0.001 0.000 1.150 73 G N 1.250 110.051 108.800 0.001 0.000 2.331 73 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.479 73 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.479 73 G C -1.445 173.455 174.900 -0.000 0.000 1.262 73 G CA -0.516 44.585 45.100 0.001 0.000 1.029 73 G HN 0.446 nan 8.290 nan 0.000 0.487 74 E N -0.496 119.704 120.200 -0.000 0.000 2.249 74 E HA 0.519 4.869 4.350 -0.000 0.000 0.280 74 E C 0.070 176.669 176.600 -0.002 0.000 1.016 74 E CA -0.943 55.456 56.400 -0.002 0.000 0.830 74 E CB 1.005 30.703 29.700 -0.002 0.000 1.081 74 E HN 0.770 nan 8.360 nan 0.000 0.395 75 I N 1.384 121.952 120.570 -0.005 0.000 2.406 75 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 75 I C 0.547 176.659 176.117 -0.009 0.000 1.101 75 I CA -0.475 60.822 61.300 -0.006 0.000 1.334 75 I CB -0.134 37.861 38.000 -0.008 0.000 1.421 75 I HN 0.528 nan 8.210 nan 0.000 0.513 76 K N 7.665 128.065 120.400 -0.000 0.000 2.489 76 K HA 0.287 4.607 4.320 -0.000 0.000 0.278 76 K C -0.086 176.506 176.600 -0.013 0.000 1.000 76 K CA -0.096 56.195 56.287 0.007 0.000 1.012 76 K CB 0.515 33.032 32.500 0.029 0.000 0.903 76 K HN 0.951 nan 8.250 nan 0.000 0.485 77 R N 3.251 123.717 120.500 -0.057 0.000 2.629 77 R HA 0.364 4.704 4.340 -0.000 0.000 0.266 77 R C -2.913 173.173 176.300 -0.357 0.000 1.051 77 R CA -1.683 54.342 56.100 -0.126 0.000 0.895 77 R CB 0.784 31.021 30.300 -0.104 0.000 1.246 77 R HN 0.394 nan 8.270 nan 0.000 0.459 78 P HA -0.045 nan 4.420 nan 0.000 0.260 78 P C -0.971 175.570 177.300 -1.264 0.000 1.172 78 P CA 0.258 62.623 63.100 -1.224 0.000 0.760 78 P CB 0.517 31.852 31.700 -0.608 0.000 0.773 79 R N 2.479 121.895 120.500 -1.806 0.000 2.598 79 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 79 R C -0.571 175.321 176.300 -0.680 0.000 0.984 79 R CA -0.664 54.952 56.100 -0.807 0.000 0.999 79 R CB 0.854 30.932 30.300 -0.370 0.000 1.114 79 R HN 0.414 nan 8.270 nan 0.000 0.493 80 Y N 0.825 121.041 120.300 -0.140 0.000 2.328 80 Y HA 0.145 4.695 4.550 -0.000 0.000 0.336 80 Y C 0.037 175.917 175.900 -0.033 0.000 0.960 80 Y CA -0.806 57.251 58.100 -0.073 0.000 1.134 80 Y CB 1.917 40.336 38.460 -0.068 0.000 1.166 80 Y HN 0.449 nan 8.280 nan 0.000 0.464 81 Q N 2.753 122.628 119.800 0.125 0.000 2.377 81 Q HA 0.449 4.789 4.340 -0.000 0.000 0.249 81 Q C 0.122 176.164 176.000 0.070 0.000 1.005 81 Q CA -0.320 55.530 55.803 0.078 0.000 0.912 81 Q CB 0.730 29.500 28.738 0.053 0.000 1.223 81 Q HN 0.853 nan 8.270 nan 0.000 0.459 82 G N 2.070 110.902 108.800 0.053 0.000 2.441 82 G HA2 0.429 4.389 3.960 -0.000 0.000 0.243 82 G HA3 0.429 4.389 3.960 -0.000 0.000 0.243 82 G C -1.181 173.733 174.900 0.024 0.000 1.281 82 G CA -0.085 45.033 45.100 0.029 0.000 0.854 82 G HN 0.777 nan 8.290 nan 0.000 0.560 83 V N 2.454 122.376 119.914 0.013 0.000 2.752 83 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 83 V C -0.491 175.616 176.094 0.020 0.000 1.133 83 V CA -1.157 61.158 62.300 0.025 0.000 0.919 83 V CB 1.247 33.093 31.823 0.038 0.000 1.026 83 V HN 0.878 nan 8.190 nan 0.000 0.429 84 N N 4.684 123.400 118.700 0.027 0.000 2.493 84 N HA 0.439 5.179 4.740 -0.000 0.000 0.275 84 N C 1.036 176.566 175.510 0.034 0.000 1.186 84 N CA -0.521 52.545 53.050 0.026 0.000 0.978 84 N CB 1.727 40.227 38.487 0.020 0.000 1.184 84 N HN 0.700 nan 8.380 nan 0.000 0.487 85 L N 1.542 122.786 121.223 0.035 0.000 2.042 85 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 85 L C 2.538 179.413 176.870 0.008 0.000 1.076 85 L CA 1.388 56.249 54.840 0.035 0.000 0.749 85 L CB -0.480 41.602 42.059 0.039 0.000 0.893 85 L HN 0.686 nan 8.230 nan 0.000 0.432 86 K N 0.148 120.551 120.400 0.005 0.000 2.148 86 K HA -0.290 4.030 4.320 -0.000 0.000 0.213 86 K C 1.291 177.876 176.600 -0.025 0.000 1.050 86 K CA 2.325 58.606 56.287 -0.008 0.000 0.932 86 K CB -0.136 32.364 32.500 0.000 0.000 0.717 86 K HN 0.404 nan 8.250 nan 0.000 0.462 87 D N -0.304 120.090 120.400 -0.010 0.000 2.360 87 D HA -0.019 4.621 4.640 -0.000 0.000 0.210 87 D C 1.664 177.922 176.300 -0.069 0.000 1.047 87 D CA 0.192 54.182 54.000 -0.017 0.000 0.854 87 D CB 0.288 41.110 40.800 0.037 0.000 0.936 87 D HN 0.136 nan 8.370 nan 0.000 0.514 88 L N 1.538 122.723 121.223 -0.064 0.000 2.044 88 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 88 L C 1.355 177.931 176.870 -0.491 0.000 1.075 88 L CA 0.508 55.258 54.840 -0.149 0.000 0.747 88 L CB -1.181 40.899 42.059 0.035 0.000 0.903 88 L HN -0.135 nan 8.230 nan 0.000 0.435 89 A N 0.107 122.768 122.820 -0.266 0.000 2.509 89 A HA 0.176 4.496 4.320 -0.000 0.000 0.282 89 A C 1.237 178.603 177.584 -0.364 0.000 1.159 89 A CA 0.994 52.881 52.037 -0.250 0.000 0.863 89 A CB -0.599 18.322 19.000 -0.132 0.000 1.029 89 A HN 0.501 nan 8.150 nan 0.000 0.542 90 R N 1.374 121.558 120.500 -0.526 0.000 5.478 90 R HA 0.098 4.438 4.340 -0.000 0.000 0.044 90 R C -0.711 175.354 176.300 -0.392 0.000 0.780 90 R CA 0.070 55.877 56.100 -0.488 0.000 1.597 90 R CB -0.192 29.714 30.300 -0.658 0.000 1.136 90 R HN 0.601 nan 8.270 nan 0.000 0.421 91 F N 2.458 122.414 119.950 0.011 0.000 2.539 91 F HA 0.515 5.042 4.527 -0.000 0.000 0.340 91 F C 0.129 175.937 175.800 0.013 0.000 1.185 91 F CA -0.405 57.602 58.000 0.012 0.000 1.333 91 F CB 0.100 39.107 39.000 0.012 0.000 1.152 91 F HN 0.114 nan 8.300 nan 0.000 0.602 92 E N -0.450 119.855 120.200 0.176 0.000 2.248 92 E HA 0.556 4.906 4.350 -0.000 0.000 0.267 92 E C 0.424 177.090 176.600 0.110 0.000 0.877 92 E CA -0.073 56.388 56.400 0.101 0.000 0.759 92 E CB 1.621 31.350 29.700 0.048 0.000 1.182 92 E HN 0.816 nan 8.360 nan 0.000 0.418 93 G N 4.075 112.931 108.800 0.094 0.000 4.240 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 93 G C -0.171 174.782 174.900 0.087 0.000 1.712 93 G CA 0.118 45.264 45.100 0.077 0.000 1.374 93 G HN 0.589 nan 8.290 nan 0.000 0.631 94 E N 0.049 120.306 120.200 0.094 0.000 2.210 94 E HA 0.592 4.942 4.350 -0.000 0.000 0.266 94 E C -1.171 175.478 176.600 0.082 0.000 0.883 94 E CA -0.709 55.738 56.400 0.078 0.000 0.761 94 E CB 2.168 31.892 29.700 0.040 0.000 1.156 94 E HN 0.366 nan 8.360 nan 0.000 0.412 95 V N 4.318 124.284 119.914 0.087 0.000 2.326 95 V HA 0.343 4.463 4.120 -0.000 0.000 0.281 95 V C -0.339 175.761 176.094 0.009 0.000 1.015 95 V CA -0.543 61.789 62.300 0.053 0.000 0.823 95 V CB 1.220 33.149 31.823 0.177 0.000 1.009 95 V HN 0.807 nan 8.190 nan 0.000 0.436 96 T N 3.068 117.591 114.554 -0.053 0.000 2.824 96 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 96 T C -2.923 171.754 174.700 -0.039 0.000 0.993 96 T CA -2.670 59.410 62.100 -0.033 0.000 0.967 96 T CB 1.978 70.827 68.868 -0.031 0.000 0.960 96 T HN 0.270 nan 8.240 nan 0.000 0.441 97 P HA 0.170 nan 4.420 nan 0.000 0.248 97 P C 0.022 177.340 177.300 0.029 0.000 1.550 97 P CA 0.484 63.614 63.100 0.049 0.000 1.252 97 P CB -0.385 31.419 31.700 0.175 0.000 1.869 98 E N -0.055 120.130 120.200 -0.025 0.000 1.201 98 E HA -0.066 4.284 4.350 -0.000 0.000 0.199 98 E C 0.463 177.019 176.600 -0.073 0.000 0.810 98 E CA -0.188 56.190 56.400 -0.037 0.000 0.897 98 E CB -1.917 27.771 29.700 -0.020 0.000 4.595 98 E HN 0.270 nan 8.360 nan 0.000 0.578 99 L N 0.815 121.968 121.223 -0.117 0.000 2.354 99 L HA 0.223 4.563 4.340 -0.000 0.000 0.212 99 L C 0.894 177.618 176.870 -0.244 0.000 1.091 99 L CA 0.472 55.201 54.840 -0.184 0.000 0.828 99 L CB 0.092 42.004 42.059 -0.245 0.000 0.973 99 L HN 0.154 nan 8.230 nan 0.000 0.461 100 L N -0.147 120.948 121.223 -0.214 0.000 2.240 100 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 100 L C 2.666 179.487 176.870 -0.082 0.000 1.106 100 L CA 1.472 56.208 54.840 -0.174 0.000 0.793 100 L CB -1.441 40.559 42.059 -0.099 0.000 0.927 100 L HN 0.329 nan 8.230 nan 0.000 0.446 101 V N -2.111 117.763 119.914 -0.067 0.000 2.719 101 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 101 V C 2.506 178.573 176.094 -0.045 0.000 1.065 101 V CA 0.904 63.178 62.300 -0.043 0.000 1.086 101 V CB -0.863 30.936 31.823 -0.040 0.000 0.700 101 V HN 0.296 nan 8.190 nan 0.000 0.467 102 R N 0.494 120.955 120.500 -0.064 0.000 2.303 102 R HA 0.107 4.447 4.340 -0.000 0.000 0.225 102 R C 1.055 177.330 176.300 -0.042 0.000 1.114 102 R CA 1.274 57.340 56.100 -0.057 0.000 1.007 102 R CB -0.064 30.189 30.300 -0.078 0.000 0.861 102 R HN 0.757 nan 8.270 nan 0.000 0.471 103 A N -2.062 120.734 122.820 -0.039 0.000 2.434 103 A HA 0.406 4.726 4.320 -0.000 0.000 0.143 103 A C 0.934 178.524 177.584 0.011 0.000 1.465 103 A CA -0.052 51.982 52.037 -0.005 0.000 2.728 103 A CB -0.954 18.053 19.000 0.013 0.000 3.027 103 A HN 0.290 nan 8.150 nan 0.000 1.274 104 G N 0.147 108.977 108.800 0.049 0.000 3.304 104 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.859 104 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.859 104 G C 0.548 175.475 174.900 0.046 0.000 0.958 104 G CA 2.007 47.154 45.100 0.078 0.000 0.765 104 G HN 1.149 nan 8.290 nan 0.000 1.149 105 L N -1.870 119.381 121.223 0.047 0.000 2.902 105 L HA 0.822 5.162 4.340 -0.000 0.000 0.229 105 L C 1.405 178.285 176.870 0.016 0.000 1.324 105 L CA 0.222 55.081 54.840 0.031 0.000 1.230 105 L CB -0.087 41.996 42.059 0.039 0.000 2.134 105 L HN 0.837 nan 8.230 nan 0.000 0.567 106 L N -0.822 120.411 121.223 0.016 0.000 4.144 106 L HA -0.307 4.033 4.340 -0.000 0.000 0.053 106 L C -0.284 176.584 176.870 -0.004 0.000 4.110 106 L CA 2.074 56.920 54.840 0.009 0.000 0.828 106 L CB -1.316 40.746 42.059 0.004 0.000 3.418 106 L HN 0.911 nan 8.230 nan 0.000 0.988 107 K N 0.576 120.967 120.400 -0.015 0.000 5.105 107 K HA -0.307 4.013 4.320 -0.000 0.000 0.434 107 K C 0.482 177.060 176.600 -0.036 0.000 0.960 107 K CA 0.972 57.244 56.287 -0.026 0.000 1.082 107 K CB -0.997 31.491 32.500 -0.019 0.000 1.944 107 K HN 0.651 nan 8.250 nan 0.000 0.317 108 K N 0.121 120.486 120.400 -0.058 0.000 3.553 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.280 108 K C 1.355 177.897 176.600 -0.096 0.000 1.061 108 K CA 2.070 58.301 56.287 -0.095 0.000 1.101 108 K CB -1.955 30.494 32.500 -0.085 0.000 1.421 108 K HN 0.933 nan 8.250 nan 0.000 0.440 109 G N -0.400 108.379 108.800 -0.036 0.000 2.975 109 G HA2 0.035 3.995 3.960 -0.000 0.000 0.201 109 G HA3 0.035 3.995 3.960 -0.000 0.000 0.201 109 G C -0.037 174.912 174.900 0.082 0.000 1.191 109 G CA 0.884 45.993 45.100 0.015 0.000 0.913 109 G HN 0.353 nan 8.290 nan 0.000 0.505 110 Y N -2.317 117.909 120.300 -0.124 0.000 2.508 110 Y HA -0.235 4.315 4.550 -0.000 0.000 0.274 110 Y C 1.027 176.772 175.900 -0.259 0.000 1.554 110 Y CA -0.394 57.582 58.100 -0.206 0.000 1.359 110 Y CB -0.471 37.841 38.460 -0.247 0.000 2.175 110 Y HN 0.387 nan 8.280 nan 0.000 0.310 111 R N 0.896 121.351 120.500 -0.075 0.000 2.587 111 R HA 0.156 4.495 4.340 -0.000 0.000 0.268 111 R C -0.290 175.998 176.300 -0.021 0.000 0.978 111 R CA 0.414 56.274 56.100 -0.400 0.000 1.097 111 R CB -0.108 29.820 30.300 -0.621 0.000 0.917 111 R HN 0.443 nan 8.270 nan 0.000 0.414 112 L N 2.849 124.162 121.223 0.149 0.000 2.276 112 L HA 0.224 4.564 4.340 -0.000 0.000 0.286 112 L C -0.039 176.923 176.870 0.153 0.000 1.061 112 L CA -0.145 54.801 54.840 0.177 0.000 0.807 112 L CB 0.553 42.706 42.059 0.155 0.000 1.177 112 L HN 0.578 nan 8.230 nan 0.000 0.429 113 K N 6.350 126.782 120.400 0.053 0.000 2.762 113 K HA 0.202 4.522 4.320 -0.000 0.000 0.180 113 K C -0.509 175.989 176.600 -0.170 0.000 1.067 113 K CA -0.823 55.406 56.287 -0.097 0.000 0.973 113 K CB 0.555 33.006 32.500 -0.082 0.000 1.290 113 K HN 0.571 nan 8.250 nan 0.000 0.604 114 I N 4.823 125.218 120.570 -0.292 0.000 2.943 114 I HA -0.052 4.118 4.170 -0.000 0.000 0.296 114 I C -0.715 175.316 176.117 -0.144 0.000 1.220 114 I CA 0.372 61.547 61.300 -0.209 0.000 1.409 114 I CB -0.060 37.792 38.000 -0.247 0.000 1.374 114 I HN 0.487 nan 8.210 nan 0.000 0.545 115 L N 5.928 127.127 121.223 -0.040 0.000 2.286 115 L HA 0.929 5.269 4.340 -0.000 0.000 0.265 115 L C 0.520 177.410 176.870 0.034 0.000 1.012 115 L CA -1.143 53.700 54.840 0.006 0.000 0.818 115 L CB 0.883 42.940 42.059 -0.004 0.000 1.337 115 L HN 0.652 nan 8.230 nan 0.000 0.438 116 G N 0.676 109.501 108.800 0.043 0.000 2.380 116 G HA2 0.421 4.381 3.960 -0.000 0.000 0.242 116 G HA3 0.421 4.381 3.960 -0.000 0.000 0.242 116 G C -0.387 174.529 174.900 0.027 0.000 1.298 116 G CA 0.270 45.394 45.100 0.040 0.000 0.878 116 G HN 0.686 nan 8.290 nan 0.000 0.542 117 E N 0.086 120.300 120.200 0.025 0.000 4.719 117 E HA 0.385 4.735 4.350 -0.000 0.000 0.386 117 E C 0.161 176.769 176.600 0.014 0.000 1.085 117 E CA 0.772 57.182 56.400 0.017 0.000 0.777 117 E CB 0.141 29.849 29.700 0.015 0.000 1.159 117 E HN 2.004 nan 8.360 nan 0.000 0.603 118 G N 3.062 111.868 108.800 0.010 0.000 2.610 118 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.304 118 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.304 118 G C -1.000 173.904 174.900 0.007 0.000 1.309 118 G CA -0.580 44.523 45.100 0.005 0.000 0.906 118 G HN 0.293 nan 8.290 nan 0.000 0.521 119 E N 0.220 120.421 120.200 0.002 0.000 2.191 119 E HA 0.654 5.004 4.350 -0.000 0.000 0.278 119 E C 0.972 177.576 176.600 0.006 0.000 0.972 119 E CA 0.126 56.528 56.400 0.004 0.000 0.804 119 E CB 1.567 31.266 29.700 -0.001 0.000 1.110 119 E HN 1.107 nan 8.360 nan 0.000 0.394 120 A N 3.227 126.056 122.820 0.015 0.000 2.281 120 A HA 0.344 4.664 4.320 -0.000 0.000 0.271 120 A C -0.061 177.530 177.584 0.012 0.000 1.196 120 A CA 0.098 52.148 52.037 0.023 0.000 0.807 120 A CB 0.386 19.406 19.000 0.032 0.000 1.138 120 A HN 0.532 nan 8.150 nan 0.000 0.506 121 K N -0.119 120.292 120.400 0.018 0.000 2.589 121 K HA 0.332 4.652 4.320 -0.000 0.000 0.253 121 K C -3.034 173.579 176.600 0.021 0.000 0.974 121 K CA -1.520 54.773 56.287 0.011 0.000 0.835 121 K CB 2.024 34.522 32.500 -0.003 0.000 1.272 121 K HN 0.283 nan 8.250 nan 0.000 0.444 122 P HA -0.014 nan 4.420 nan 0.000 0.257 122 P C -1.366 175.950 177.300 0.027 0.000 1.189 122 P CA 0.184 63.295 63.100 0.018 0.000 0.780 122 P CB 0.168 31.874 31.700 0.010 0.000 0.772 123 L N 0.391 121.636 121.223 0.037 0.000 3.028 123 L HA 0.451 4.791 4.340 -0.000 0.000 0.244 123 L C -1.523 175.384 176.870 0.062 0.000 0.986 123 L CA -1.034 53.836 54.840 0.050 0.000 1.031 123 L CB 0.656 42.753 42.059 0.063 0.000 1.502 123 L HN -0.171 nan 8.230 nan 0.000 0.414 124 K N 1.241 121.678 120.400 0.062 0.000 2.276 124 K HA 0.634 4.954 4.320 -0.000 0.000 0.285 124 K C -0.816 175.845 176.600 0.102 0.000 1.062 124 K CA -0.338 55.990 56.287 0.069 0.000 0.918 124 K CB 1.814 34.343 32.500 0.048 0.000 1.055 124 K HN 0.683 nan 8.250 nan 0.000 0.477 125 V N 5.241 125.241 119.914 0.144 0.000 2.304 125 V HA 0.193 4.313 4.120 -0.000 0.000 0.278 125 V C -0.391 175.841 176.094 0.231 0.000 1.018 125 V CA -0.793 61.616 62.300 0.182 0.000 0.814 125 V CB 1.262 33.219 31.823 0.224 0.000 1.021 125 V HN 0.426 nan 8.190 nan 0.000 0.440 126 V N 6.542 126.534 119.914 0.131 0.000 2.811 126 V HA 0.824 4.944 4.120 -0.000 0.000 0.302 126 V C 0.771 176.897 176.094 0.053 0.000 1.063 126 V CA 0.765 63.127 62.300 0.102 0.000 1.088 126 V CB 0.685 32.522 31.823 0.023 0.000 0.982 126 V HN 1.249 nan 8.190 nan 0.000 0.485 127 A N 2.023 124.856 122.820 0.021 0.000 2.506 127 A HA 0.626 4.946 4.320 -0.000 0.000 0.305 127 A C 0.067 177.553 177.584 -0.165 0.000 1.166 127 A CA -0.442 51.524 52.037 -0.118 0.000 0.638 127 A CB 0.889 19.611 19.000 -0.462 0.000 1.336 127 A HN 0.810 nan 8.150 nan 0.000 0.493 128 H N -0.586 118.500 119.070 0.028 0.000 2.874 128 H HA 0.575 5.131 4.556 -0.000 0.000 0.264 128 H C 0.410 175.799 175.328 0.102 0.000 1.007 128 H CA 1.066 57.197 56.048 0.139 0.000 1.207 128 H CB 1.172 31.088 29.762 0.257 0.000 1.487 128 H HN 1.087 nan 8.280 nan 0.000 0.505 129 A N 0.536 123.383 122.820 0.044 0.000 2.581 129 A HA 0.508 4.828 4.320 -0.000 0.000 0.294 129 A C -1.985 175.485 177.584 -0.189 0.000 1.035 129 A CA -0.636 51.402 52.037 0.002 0.000 0.684 129 A CB 0.616 19.489 19.000 -0.211 0.000 1.282 129 A HN 0.061 nan 8.150 nan 0.000 0.417 130 F N 0.894 120.819 119.950 -0.043 0.000 2.588 130 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 130 F C 0.990 176.765 175.800 -0.043 0.000 1.069 130 F CA -0.264 57.720 58.000 -0.026 0.000 0.931 130 F CB 2.565 41.558 39.000 -0.011 0.000 1.260 130 F HN 0.743 nan 8.300 nan 0.000 0.465 131 S N 0.811 116.595 115.700 0.140 0.000 2.669 131 S HA 0.387 4.857 4.470 -0.000 0.000 0.270 131 S C 0.846 175.496 174.600 0.083 0.000 1.225 131 S CA -0.753 57.488 58.200 0.068 0.000 0.991 131 S CB 1.621 64.842 63.200 0.035 0.000 0.987 131 S HN 0.554 nan 8.310 nan 0.000 0.552 132 K N 1.527 121.952 120.400 0.043 0.000 1.969 132 K HA -0.041 4.279 4.320 -0.000 0.000 0.223 132 K C 2.391 179.012 176.600 0.036 0.000 1.048 132 K CA 2.115 58.419 56.287 0.030 0.000 0.983 132 K CB -1.289 31.219 32.500 0.014 0.000 0.738 132 K HN 0.644 nan 8.250 nan 0.000 0.446 133 S N 0.579 116.298 115.700 0.031 0.000 2.462 133 S HA -0.183 4.287 4.470 -0.000 0.000 0.243 133 S C 1.815 176.446 174.600 0.051 0.000 1.003 133 S CA 1.007 59.225 58.200 0.031 0.000 0.970 133 S CB -0.469 62.745 63.200 0.024 0.000 0.762 133 S HN 0.456 nan 8.310 nan 0.000 0.510 134 A N 1.326 124.196 122.820 0.083 0.000 1.898 134 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 134 A C 2.057 179.725 177.584 0.141 0.000 1.181 134 A CA 1.048 53.171 52.037 0.144 0.000 0.620 134 A CB -0.519 18.618 19.000 0.229 0.000 0.819 134 A HN 0.462 nan 8.150 nan 0.000 0.442 135 L N -0.317 120.952 121.223 0.078 0.000 1.973 135 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 135 L C 2.741 179.601 176.870 -0.017 0.000 1.073 135 L CA 1.322 56.147 54.840 -0.026 0.000 0.746 135 L CB -0.840 41.171 42.059 -0.081 0.000 0.891 135 L HN 0.393 nan 8.230 nan 0.000 0.433 136 E N 1.141 121.337 120.200 -0.007 0.000 2.119 136 E HA -0.339 4.011 4.350 -0.000 0.000 0.221 136 E C 1.940 178.540 176.600 0.000 0.000 1.062 136 E CA 1.940 58.337 56.400 -0.006 0.000 0.894 136 E CB -0.776 28.925 29.700 0.001 0.000 0.785 136 E HN 0.498 nan 8.360 nan 0.000 0.472 137 K N 0.118 120.526 120.400 0.014 0.000 2.103 137 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 137 K C 2.305 178.916 176.600 0.019 0.000 1.048 137 K CA 1.042 57.340 56.287 0.018 0.000 0.930 137 K CB -0.255 32.262 32.500 0.027 0.000 0.716 137 K HN -0.001 nan 8.250 nan 0.000 0.444 138 L N 1.902 123.141 121.223 0.026 0.000 2.005 138 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 138 L C 1.783 178.649 176.870 -0.006 0.000 1.072 138 L CA 1.816 56.671 54.840 0.025 0.000 0.744 138 L CB -0.261 41.826 42.059 0.046 0.000 0.895 138 L HN -0.013 nan 8.230 nan 0.000 0.433 139 K N -0.310 120.072 120.400 -0.030 0.000 2.147 139 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 139 K C 1.410 177.997 176.600 -0.021 0.000 1.049 139 K CA 0.985 57.249 56.287 -0.038 0.000 0.936 139 K CB -0.375 32.093 32.500 -0.053 0.000 0.722 139 K HN 0.381 nan 8.250 nan 0.000 0.446 140 A N 1.072 123.885 122.820 -0.013 0.000 2.358 140 A HA 0.317 4.637 4.320 -0.000 0.000 0.232 140 A C 0.200 177.781 177.584 -0.004 0.000 1.498 140 A CA 0.745 52.778 52.037 -0.008 0.000 1.400 140 A CB -0.731 18.266 19.000 -0.004 0.000 0.852 140 A HN 0.277 nan 8.150 nan 0.000 0.605 141 A N -1.812 121.005 122.820 -0.005 0.000 1.833 141 A HA 0.518 4.838 4.320 -0.000 0.000 0.234 141 A C 0.509 178.094 177.584 0.001 0.000 2.871 141 A CA 0.204 52.240 52.037 -0.002 0.000 2.163 141 A CB -0.992 18.009 19.000 0.001 0.000 0.244 141 A HN 2.497 nan 8.150 nan 0.000 0.969 142 G N -1.413 107.385 108.800 -0.004 0.000 2.369 142 G HA2 0.693 4.653 3.960 -0.000 0.000 0.307 142 G HA3 0.693 4.653 3.960 -0.000 0.000 0.307 142 G C 0.070 174.961 174.900 -0.015 0.000 1.327 142 G CA 0.577 45.677 45.100 -0.001 0.000 0.963 142 G HN 2.225 nan 8.290 nan 0.000 0.590 143 G N -1.048 107.746 108.800 -0.010 0.000 3.015 143 G HA2 1.006 4.965 3.960 -0.000 0.000 0.281 143 G HA3 1.006 4.965 3.960 -0.000 0.000 0.281 143 G C -1.030 173.857 174.900 -0.023 0.000 1.386 143 G CA 0.624 45.705 45.100 -0.033 0.000 0.959 143 G HN 1.818 nan 8.290 nan 0.000 0.522 144 E N -0.152 120.015 120.200 -0.055 0.000 2.935 144 E HA 0.187 4.537 4.350 -0.000 0.000 0.321 144 E C -3.314 173.258 176.600 -0.047 0.000 1.070 144 E CA -1.164 55.228 56.400 -0.014 0.000 0.882 144 E CB 0.802 30.515 29.700 0.023 0.000 1.224 144 E HN 0.496 nan 8.360 nan 0.000 0.445 145 P HA 0.503 nan 4.420 nan 0.000 0.276 145 P C -0.472 176.893 177.300 0.109 0.000 1.261 145 P CA -0.527 62.592 63.100 0.033 0.000 0.800 145 P CB 1.579 33.299 31.700 0.034 0.000 1.066 146 V N 1.157 121.121 119.914 0.082 0.000 3.426 146 V HA 0.289 4.409 4.120 -0.000 0.000 0.305 146 V C 1.327 177.466 176.094 0.076 0.000 1.350 146 V CA -0.320 62.080 62.300 0.166 0.000 1.013 146 V CB 0.708 32.607 31.823 0.127 0.000 1.191 146 V HN 0.674 nan 8.190 nan 0.000 0.479 147 L N 0.323 121.603 121.223 0.095 0.000 3.767 147 L HA -0.386 3.954 4.340 -0.000 0.000 0.053 147 L C 1.301 178.177 176.870 0.011 0.000 4.094 147 L CA 3.541 58.427 54.840 0.077 0.000 0.974 147 L CB -1.310 40.788 42.059 0.065 0.000 3.354 147 L HN 0.916 nan 8.230 nan 0.000 0.769 148 L N -3.962 117.257 121.223 -0.007 0.000 4.808 148 L HA -0.276 4.064 4.340 -0.000 0.000 0.396 148 L C 0.436 177.335 176.870 0.049 0.000 0.811 148 L CA 1.311 56.129 54.840 -0.037 0.000 2.140 148 L CB -1.330 40.599 42.059 -0.218 0.000 1.363 148 L HN 0.649 nan 8.230 nan 0.000 0.611 149 E N -0.146 120.123 120.200 0.114 0.000 2.264 149 E HA 0.861 5.211 4.350 -0.000 0.000 0.260 149 E C 0.053 176.714 176.600 0.101 0.000 0.961 149 E CA 0.403 56.892 56.400 0.147 0.000 0.834 149 E CB 2.281 32.123 29.700 0.235 0.000 1.230 149 E HN 0.260 nan 8.360 nan 0.000 0.412 150 A N 0.000 122.872 122.820 0.086 0.000 2.254 150 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 150 A CA 0.000 52.075 52.037 0.063 0.000 0.836 150 A CB 0.000 19.030 19.000 0.050 0.000 0.831 150 A HN 0.000 nan 8.150 nan 0.000 0.486