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 2xg0_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 0.486 121.708 121.223 -0.000 0.000 2.572 6 L HA 0.704 5.044 4.340 -0.000 0.000 0.236 6 L C 1.197 178.067 176.870 -0.001 0.000 1.190 6 L CA -1.032 53.808 54.840 -0.000 0.000 1.206 6 L CB 0.500 42.559 42.059 -0.000 0.000 1.619 6 L HN -0.021 nan 8.230 nan 0.000 0.446 7 R N 0.266 120.765 120.500 -0.001 0.000 2.082 7 R HA 0.116 4.456 4.340 -0.000 0.000 0.234 7 R C -1.667 174.632 176.300 -0.001 0.000 1.136 7 R CA 0.741 56.840 56.100 -0.001 0.000 0.935 7 R CB -2.766 27.534 30.300 -0.001 0.000 0.842 7 R HN 0.534 nan 8.270 nan 0.000 0.430 8 P HA 0.051 nan 4.420 nan 0.000 0.271 8 P C -0.517 176.782 177.300 -0.001 0.000 1.216 8 P CA -0.187 62.912 63.100 -0.001 0.000 0.776 8 P CB 0.096 31.796 31.700 -0.001 0.000 0.881 9 N N 2.574 121.273 118.700 -0.001 0.000 2.676 9 N HA -0.177 4.563 4.740 -0.000 0.000 0.290 9 N C -1.917 173.593 175.510 -0.001 0.000 1.109 9 N CA 0.498 53.547 53.050 -0.001 0.000 0.779 9 N CB -0.581 37.906 38.487 -0.001 0.000 0.947 9 N HN 0.427 nan 8.380 nan 0.000 0.566 10 P HA 0.253 nan 4.420 nan 0.000 0.434 10 P C 0.036 177.336 177.300 -0.001 0.000 1.289 10 P CA -0.047 63.052 63.100 -0.001 0.000 1.766 10 P CB 0.515 32.215 31.700 -0.001 0.000 1.732 11 G N 0.634 109.433 108.800 -0.001 0.000 2.462 11 G HA2 0.545 4.505 3.960 -0.000 0.000 0.319 11 G HA3 0.545 4.505 3.960 -0.000 0.000 0.319 11 G C -0.065 174.835 174.900 -0.001 0.000 1.171 11 G CA -0.183 44.916 45.100 -0.001 0.000 0.920 11 G HN 0.244 nan 8.290 nan 0.000 0.499 12 A N 0.242 123.061 122.820 -0.001 0.000 2.630 12 A HA 0.076 4.396 4.320 -0.000 0.000 0.231 12 A C 0.988 178.572 177.584 -0.001 0.000 1.023 12 A CA 0.957 52.994 52.037 -0.001 0.000 0.773 12 A CB -0.411 18.588 19.000 -0.001 0.000 0.923 12 A HN 1.036 nan 8.150 nan 0.000 0.497 13 N N 0.821 119.520 118.700 -0.001 0.000 2.538 13 N HA 0.268 5.008 4.740 -0.000 0.000 0.292 13 N C 0.643 176.153 175.510 -0.001 0.000 1.262 13 N CA -0.371 52.678 53.050 -0.001 0.000 0.976 13 N CB 0.597 39.084 38.487 -0.000 0.000 1.161 13 N HN 0.584 nan 8.380 nan 0.000 0.598 14 K N -0.692 119.708 120.400 -0.001 0.000 2.908 14 K HA -0.237 4.083 4.320 -0.000 0.000 0.198 14 K C 0.085 176.684 176.600 -0.001 0.000 0.946 14 K CA 1.782 58.068 56.287 -0.001 0.000 0.809 14 K CB -0.352 32.148 32.500 -0.001 0.000 1.398 14 K HN 0.551 nan 8.250 nan 0.000 0.533 15 R N -0.288 120.211 120.500 -0.001 0.000 2.718 15 R HA 0.089 4.429 4.340 -0.000 0.000 0.266 15 R C 0.378 176.678 176.300 -0.000 0.000 1.776 15 R CA -0.281 55.819 56.100 -0.001 0.000 1.567 15 R CB 1.036 31.336 30.300 0.000 0.000 1.336 15 R HN 0.115 nan 8.270 nan 0.000 0.619 16 R N 1.031 121.531 120.500 -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 1.126 57.226 56.100 -0.001 0.000 0.974 16 R CB -0.087 30.212 30.300 -0.002 0.000 0.871 16 R HN 0.206 nan 8.270 nan 0.000 0.435 17 K N -0.792 119.607 120.400 -0.002 0.000 3.580 17 K HA -0.274 4.046 4.320 -0.000 0.000 0.288 17 K C 1.159 177.757 176.600 -0.002 0.000 1.160 17 K CA 1.530 57.816 56.287 -0.002 0.000 1.053 17 K CB -1.269 31.231 32.500 -0.001 0.000 1.362 17 K HN 0.325 nan 8.250 nan 0.000 0.436 18 R N 0.234 120.733 120.500 -0.002 0.000 2.395 18 R HA -0.181 4.159 4.340 -0.000 0.000 0.270 18 R C 0.667 176.966 176.300 -0.003 0.000 1.145 18 R CA 1.593 57.692 56.100 -0.002 0.000 1.011 18 R CB -1.834 28.465 30.300 -0.002 0.000 0.875 18 R HN 0.630 nan 8.270 nan 0.000 0.494 19 V N 0.093 120.004 119.914 -0.004 0.000 2.620 19 V HA 0.140 4.260 4.120 -0.000 0.000 0.250 19 V C 0.983 177.074 176.094 -0.005 0.000 0.990 19 V CA 0.257 62.553 62.300 -0.006 0.000 1.196 19 V CB -0.689 31.129 31.823 -0.008 0.000 1.075 19 V HN 0.187 nan 8.190 nan 0.000 0.473 20 G N 4.612 113.410 108.800 -0.004 0.000 2.537 20 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 20 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 20 G C 0.016 174.912 174.900 -0.007 0.000 1.189 20 G CA -1.151 43.947 45.100 -0.004 0.000 0.881 20 G HN 0.750 nan 8.290 nan 0.000 0.535 21 R N -0.101 120.394 120.500 -0.008 0.000 2.316 21 R HA 0.317 4.657 4.340 -0.000 0.000 0.314 21 R C 0.271 176.564 176.300 -0.012 0.000 1.069 21 R CA 0.050 56.142 56.100 -0.014 0.000 0.959 21 R CB 1.023 31.309 30.300 -0.023 0.000 0.987 21 R HN 0.478 nan 8.270 nan 0.000 0.446 22 G N 4.704 113.497 108.800 -0.011 0.000 2.603 22 G HA2 0.350 4.310 3.960 -0.000 0.000 0.324 22 G HA3 0.350 4.310 3.960 -0.000 0.000 0.324 22 G C -2.430 172.465 174.900 -0.008 0.000 1.178 22 G CA -1.163 43.932 45.100 -0.007 0.000 1.023 22 G HN 0.348 nan 8.290 nan 0.000 0.482 23 P HA 0.376 nan 4.420 nan 0.000 0.241 23 P C 0.127 177.426 177.300 -0.003 0.000 1.780 23 P CA -0.067 63.027 63.100 -0.011 0.000 1.111 23 P CB 1.151 32.839 31.700 -0.021 0.000 1.852 24 G N 0.329 109.130 108.800 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 -1.135 173.771 174.900 0.010 0.000 1.335 24 G CA -0.404 44.699 45.100 0.005 0.000 1.249 24 G HN 0.359 nan 8.290 nan 0.000 0.614 25 S N 0.444 116.153 115.700 0.014 0.000 2.972 25 S HA 0.359 4.829 4.470 -0.000 0.000 0.259 25 S C 1.461 176.080 174.600 0.032 0.000 0.686 25 S CA 0.563 58.776 58.200 0.023 0.000 0.797 25 S CB -0.192 63.024 63.200 0.027 0.000 1.004 25 S HN 1.964 nan 8.310 nan 0.000 0.580 26 G N 2.715 111.534 108.800 0.032 0.000 2.624 26 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.221 26 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.221 26 G C 0.561 175.487 174.900 0.044 0.000 1.169 26 G CA 1.600 46.716 45.100 0.027 0.000 0.771 26 G HN 1.061 nan 8.290 nan 0.000 0.598 27 H N -0.517 118.549 119.070 -0.008 0.000 2.556 27 H HA 0.507 5.063 4.556 -0.000 0.000 0.310 27 H C 0.761 176.082 175.328 -0.012 0.000 1.057 27 H CA 0.103 56.145 56.048 -0.009 0.000 1.264 27 H CB 0.615 30.373 29.762 -0.007 0.000 1.404 27 H HN 0.447 nan 8.280 nan 0.000 0.462 28 G N 3.963 112.925 108.800 0.269 0.000 1.954 28 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.169 28 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.169 28 G C -1.285 173.643 174.900 0.048 0.000 1.013 28 G CA -0.740 44.457 45.100 0.162 0.000 1.258 28 G HN 0.467 nan 8.290 nan 0.000 0.442 29 K N 2.082 122.491 120.400 0.016 0.000 2.592 29 K HA 0.646 4.966 4.320 -0.000 0.000 0.212 29 K C -0.216 176.379 176.600 -0.008 0.000 1.013 29 K CA -0.185 56.093 56.287 -0.016 0.000 1.034 29 K CB 1.510 33.982 32.500 -0.046 0.000 1.292 29 K HN 0.575 nan 8.250 nan 0.000 0.521 30 T N -0.496 114.055 114.554 -0.005 0.000 2.888 30 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 30 T C 1.266 175.964 174.700 -0.002 0.000 1.013 30 T CA -0.311 61.788 62.100 -0.001 0.000 0.938 30 T CB 1.124 69.991 68.868 -0.002 0.000 1.298 30 T HN 0.473 nan 8.240 nan 0.000 0.580 31 A N 1.252 124.072 122.820 -0.000 0.000 5.159 31 A HA -0.351 3.969 4.320 -0.000 0.000 0.362 31 A C 2.032 179.618 177.584 0.005 0.000 1.583 31 A CA 3.808 55.846 52.037 0.002 0.000 0.689 31 A CB -2.752 16.248 19.000 -0.000 0.000 1.532 31 A HN 1.611 nan 8.150 nan 0.000 0.417 32 T N -1.646 112.912 114.554 0.007 0.000 3.118 32 T HA 0.178 4.528 4.350 -0.000 0.000 0.269 32 T C 0.709 175.420 174.700 0.018 0.000 1.166 32 T CA 1.759 63.868 62.100 0.015 0.000 1.073 32 T CB -0.460 68.420 68.868 0.020 0.000 0.884 32 T HN 1.857 nan 8.240 nan 0.000 0.550 33 R N 0.653 121.157 120.500 0.006 0.000 1.602 33 R HA -0.045 4.295 4.340 -0.000 0.000 0.389 33 R C 0.522 176.814 176.300 -0.013 0.000 1.286 33 R CA 0.637 56.736 56.100 -0.001 0.000 1.170 33 R CB -1.700 28.605 30.300 0.009 0.000 3.387 33 R HN 0.828 nan 8.270 nan 0.000 0.484 34 G N 4.811 113.573 108.800 -0.063 0.000 2.816 34 G HA2 0.012 3.972 3.960 -0.000 0.000 0.341 34 G HA3 0.012 3.972 3.960 -0.000 0.000 0.341 34 G C -0.215 174.564 174.900 -0.201 0.000 0.171 34 G CA 1.314 46.307 45.100 -0.178 0.000 1.218 34 G HN 1.084 nan 8.290 nan 0.000 0.433 35 H N -0.088 118.986 119.070 0.006 0.000 3.168 35 H HA -0.137 4.419 4.556 -0.000 0.000 0.167 35 H C 0.993 176.323 175.328 0.004 0.000 1.077 35 H CA 0.295 56.346 56.048 0.005 0.000 1.004 35 H CB -0.989 28.776 29.762 0.006 0.000 1.878 35 H HN 1.057 nan 8.280 nan 0.000 0.294 36 K N -1.626 118.868 120.400 0.157 0.000 1.979 36 K HA -0.024 4.296 4.320 -0.000 0.000 0.715 36 K C 0.680 177.310 176.600 0.050 0.000 1.991 36 K CA 1.570 57.901 56.287 0.074 0.000 1.066 36 K CB -1.625 30.916 32.500 0.069 0.000 1.952 36 K HN 1.929 nan 8.250 nan 0.000 0.444 37 G N 1.505 110.325 108.800 0.033 0.000 2.207 37 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 37 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 37 G C 0.026 174.936 174.900 0.016 0.000 1.053 37 G CA 1.570 46.683 45.100 0.023 0.000 0.764 37 G HN 0.805 nan 8.290 nan 0.000 0.495 38 Q N -2.483 117.325 119.800 0.013 0.000 1.596 38 Q HA 0.634 4.974 4.340 -0.000 0.000 0.145 38 Q C -0.265 175.738 176.000 0.006 0.000 0.451 38 Q CA -0.395 55.413 55.803 0.008 0.000 0.764 38 Q CB 0.830 29.572 28.738 0.006 0.000 0.814 38 Q HN 0.201 nan 8.270 nan 0.000 0.190 39 K N -0.381 120.023 120.400 0.005 0.000 2.768 39 K HA 0.197 4.517 4.320 -0.000 0.000 0.288 39 K C -1.390 175.211 176.600 0.001 0.000 1.128 39 K CA 0.804 57.093 56.287 0.003 0.000 0.987 39 K CB 1.279 33.780 32.500 0.002 0.000 1.377 39 K HN 0.615 nan 8.250 nan 0.000 0.409 40 S N 2.019 117.720 115.700 0.002 0.000 2.617 40 S HA -0.081 4.389 4.470 -0.000 0.000 0.262 40 S C -1.008 173.593 174.600 0.003 0.000 1.469 40 S CA 0.357 58.557 58.200 -0.000 0.000 0.897 40 S CB -0.373 62.825 63.200 -0.003 0.000 1.181 40 S HN 0.503 nan 8.310 nan 0.000 0.766 41 R N 1.817 122.321 120.500 0.007 0.000 2.471 41 R HA 0.704 5.044 4.340 -0.000 0.000 0.292 41 R C 0.583 176.890 176.300 0.012 0.000 1.192 41 R CA 0.081 56.188 56.100 0.012 0.000 1.257 41 R CB -0.015 30.296 30.300 0.019 0.000 1.130 41 R HN 0.361 nan 8.270 nan 0.000 0.558 42 S N -1.007 114.699 115.700 0.009 0.000 2.961 42 S HA 0.150 4.620 4.470 -0.000 0.000 0.253 42 S C 1.111 175.715 174.600 0.007 0.000 1.029 42 S CA 0.147 58.352 58.200 0.008 0.000 1.087 42 S CB 0.754 63.957 63.200 0.004 0.000 0.932 42 S HN 0.521 nan 8.310 nan 0.000 0.418 43 G N 0.724 109.527 108.800 0.005 0.000 3.873 43 G HA2 0.563 4.523 3.960 -0.000 0.000 0.232 43 G HA3 0.563 4.523 3.960 -0.000 0.000 0.232 43 G C 0.592 175.495 174.900 0.005 0.000 1.097 43 G CA 0.540 45.642 45.100 0.004 0.000 0.889 43 G HN 1.294 nan 8.290 nan 0.000 0.532 44 G N -0.275 108.528 108.800 0.005 0.000 2.710 44 G HA2 0.235 4.195 3.960 -0.000 0.000 0.668 44 G HA3 0.235 4.195 3.960 -0.000 0.000 0.668 44 G C -0.427 174.473 174.900 0.001 0.000 1.320 44 G CA -0.337 44.766 45.100 0.005 0.000 0.860 44 G HN 0.980 nan 8.290 nan 0.000 0.538 45 L N -1.096 120.128 121.223 0.002 0.000 2.397 45 L HA 0.733 5.073 4.340 -0.000 0.000 0.266 45 L C 1.871 178.744 176.870 0.004 0.000 1.040 45 L CA -0.752 54.087 54.840 -0.001 0.000 0.800 45 L CB -0.085 41.975 42.059 0.002 0.000 1.324 45 L HN 0.748 nan 8.230 nan 0.000 0.469 46 K N -0.685 119.714 120.400 -0.001 0.000 1.978 46 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 46 K C 0.527 177.162 176.600 0.058 0.000 1.049 46 K CA 2.076 58.366 56.287 0.004 0.000 0.939 46 K CB -0.091 32.382 32.500 -0.046 0.000 0.721 46 K HN 0.753 nan 8.250 nan 0.000 0.441 47 D N -2.312 118.143 120.400 0.092 0.000 2.973 47 D HA 0.080 4.720 4.640 -0.000 0.000 0.187 47 D C -1.573 174.765 176.300 0.062 0.000 1.467 47 D CA -0.007 54.055 54.000 0.104 0.000 1.515 47 D CB -0.142 40.768 40.800 0.183 0.000 1.182 47 D HN 0.019 nan 8.370 nan 0.000 0.213 48 P HA 0.314 nan 4.420 nan 0.000 0.274 48 P C 0.937 178.262 177.300 0.041 0.000 1.352 48 P CA 0.035 63.181 63.100 0.077 0.000 0.947 48 P CB 0.930 32.660 31.700 0.049 0.000 1.437 49 R N 1.584 122.099 120.500 0.025 0.000 2.270 49 R HA -0.225 4.115 4.340 -0.000 0.000 0.260 49 R C 1.986 178.255 176.300 -0.052 0.000 1.127 49 R CA 2.731 58.826 56.100 -0.008 0.000 0.969 49 R CB -0.274 30.024 30.300 -0.002 0.000 0.918 49 R HN 0.384 nan 8.270 nan 0.000 0.455 50 R N -2.424 118.024 120.500 -0.087 0.000 2.531 50 R HA 0.226 4.566 4.340 -0.000 0.000 0.316 50 R C -0.267 175.798 176.300 -0.393 0.000 0.955 50 R CA -0.251 55.687 56.100 -0.270 0.000 1.120 50 R CB 0.518 30.569 30.300 -0.416 0.000 1.361 50 R HN -0.079 nan 8.270 nan 0.000 0.534 51 F N 1.562 121.509 119.950 -0.004 0.000 2.661 51 F HA 0.510 5.037 4.527 -0.000 0.000 0.347 51 F C -0.139 175.658 175.800 -0.005 0.000 1.086 51 F CA -0.739 57.258 58.000 -0.004 0.000 1.016 51 F CB 1.293 40.291 39.000 -0.003 0.000 1.368 51 F HN -0.068 nan 8.300 nan 0.000 0.505 52 E N -0.256 120.187 120.200 0.405 0.000 9.073 52 E HA 0.089 4.439 4.350 -0.000 0.000 0.486 52 E C 0.379 177.043 176.600 0.107 0.000 1.369 52 E CA 1.153 57.660 56.400 0.179 0.000 2.399 52 E CB -1.341 28.422 29.700 0.106 0.000 1.019 52 E HN 1.084 nan 8.360 nan 0.000 0.265 53 G N -0.860 107.978 108.800 0.064 0.000 2.796 53 G HA2 0.200 4.160 3.960 -0.000 0.000 0.198 53 G HA3 0.200 4.160 3.960 -0.000 0.000 0.198 53 G C 1.009 175.929 174.900 0.032 0.000 1.062 53 G CA 0.892 46.016 45.100 0.040 0.000 0.752 53 G HN 1.861 nan 8.290 nan 0.000 0.487 54 G N 0.178 109.007 108.800 0.048 0.000 2.159 54 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.227 54 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.227 54 G C 0.494 175.417 174.900 0.037 0.000 0.986 54 G CA 1.397 46.513 45.100 0.026 0.000 0.651 54 G HN 1.505 nan 8.290 nan 0.000 0.523 55 R N -0.745 119.785 120.500 0.050 0.000 2.603 55 R HA 0.710 5.050 4.340 -0.000 0.000 0.231 55 R C 1.320 177.656 176.300 0.059 0.000 1.263 55 R CA 0.237 56.362 56.100 0.042 0.000 1.102 55 R CB -0.055 30.265 30.300 0.032 0.000 1.527 55 R HN 0.064 nan 8.270 nan 0.000 0.554 56 S N 0.335 116.062 115.700 0.044 0.000 2.626 56 S HA -0.115 4.355 4.470 -0.000 0.000 0.245 56 S C 0.362 174.988 174.600 0.044 0.000 0.973 56 S CA 1.278 59.504 58.200 0.044 0.000 0.959 56 S CB -1.042 62.174 63.200 0.026 0.000 0.762 56 S HN 0.761 nan 8.310 nan 0.000 0.539 57 T N 1.027 115.615 114.554 0.057 0.000 0.541 57 T HA -0.237 4.113 4.350 -0.000 0.000 0.774 57 T C 0.330 175.022 174.700 -0.013 0.000 0.992 57 T CA 1.099 63.214 62.100 0.024 0.000 4.077 57 T CB -0.446 68.421 68.868 -0.001 0.000 2.303 57 T HN 0.339 nan 8.240 nan 0.000 0.398 58 T N 4.872 119.403 114.554 -0.037 0.000 3.500 58 T HA 0.265 4.615 4.350 -0.000 0.000 0.244 58 T C 1.490 176.159 174.700 -0.052 0.000 0.962 58 T CA 0.491 62.570 62.100 -0.035 0.000 0.932 58 T CB -0.510 68.338 68.868 -0.034 0.000 1.096 58 T HN 0.588 nan 8.240 nan 0.000 0.617 59 L N 0.439 121.628 121.223 -0.057 0.000 2.628 59 L HA 0.356 4.696 4.340 -0.000 0.000 0.229 59 L C 1.675 178.527 176.870 -0.030 0.000 1.137 59 L CA 0.132 54.935 54.840 -0.061 0.000 0.909 59 L CB -0.305 41.703 42.059 -0.085 0.000 1.137 59 L HN 0.306 nan 8.230 nan 0.000 0.470 60 M N -1.117 118.472 119.600 -0.020 0.000 2.633 60 M HA 0.221 4.701 4.480 -0.000 0.000 0.226 60 M C 0.508 176.801 176.300 -0.011 0.000 1.137 60 M CA -0.132 55.163 55.300 -0.010 0.000 1.020 60 M CB -0.466 32.132 32.600 -0.003 0.000 1.675 60 M HN 0.141 nan 8.290 nan 0.000 0.500 61 R N 2.184 122.673 120.500 -0.017 0.000 2.811 61 R HA 0.693 5.033 4.340 -0.000 0.000 0.237 61 R C 0.176 176.468 176.300 -0.013 0.000 1.231 61 R CA -0.421 55.670 56.100 -0.015 0.000 1.070 61 R CB -0.382 29.906 30.300 -0.019 0.000 1.126 61 R HN 0.353 nan 8.270 nan 0.000 0.540 62 L N -4.009 117.207 121.223 -0.012 0.000 2.465 62 L HA 0.491 4.831 4.340 -0.000 0.000 0.257 62 L C -2.126 174.739 176.870 -0.010 0.000 0.988 62 L CA -2.021 52.813 54.840 -0.010 0.000 0.827 62 L CB 0.673 42.728 42.059 -0.007 0.000 1.397 62 L HN 0.376 nan 8.230 nan 0.000 0.410 63 P HA -0.060 nan 4.420 nan 0.000 0.234 63 P C 1.398 178.694 177.300 -0.006 0.000 1.162 63 P CA 0.359 63.454 63.100 -0.008 0.000 0.759 63 P CB 0.082 31.779 31.700 -0.006 0.000 0.813 64 K N 1.326 121.722 120.400 -0.006 0.000 2.296 64 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 64 K C 1.526 178.123 176.600 -0.005 0.000 1.042 64 K CA 1.428 57.712 56.287 -0.005 0.000 0.934 64 K CB -0.384 32.113 32.500 -0.005 0.000 0.727 64 K HN 0.178 nan 8.250 nan 0.000 0.480 65 R N 1.055 121.551 120.500 -0.006 0.000 2.400 65 R HA -0.022 4.318 4.340 -0.000 0.000 0.207 65 R C 0.359 176.656 176.300 -0.005 0.000 1.192 65 R CA 0.367 56.463 56.100 -0.006 0.000 1.181 65 R CB -0.902 29.394 30.300 -0.007 0.000 0.947 65 R HN 0.299 nan 8.270 nan 0.000 0.479 66 G N 0.980 109.777 108.800 -0.004 0.000 2.614 66 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.229 66 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.229 66 G C 0.015 174.913 174.900 -0.003 0.000 1.232 66 G CA 0.504 45.602 45.100 -0.004 0.000 0.857 66 G HN 0.587 nan 8.290 nan 0.000 0.560 67 M N 0.333 119.931 119.600 -0.003 0.000 3.721 67 M HA -0.114 4.366 4.480 -0.000 0.000 0.169 67 M C 0.507 176.805 176.300 -0.003 0.000 1.425 67 M CA 0.194 55.492 55.300 -0.003 0.000 0.994 67 M CB -1.204 31.394 32.600 -0.003 0.000 1.438 67 M HN 0.665 nan 8.290 nan 0.000 0.461 68 Q N 0.921 120.719 119.800 -0.003 0.000 2.141 68 Q HA 0.767 5.107 4.340 -0.000 0.000 0.194 68 Q C 0.937 176.936 176.000 -0.002 0.000 0.975 68 Q CA 1.751 57.553 55.803 -0.003 0.000 0.834 68 Q CB 0.665 29.402 28.738 -0.002 0.000 0.916 68 Q HN 0.958 nan 8.270 nan 0.000 0.484 69 G N -0.671 108.128 108.800 -0.002 0.000 2.361 69 G HA2 0.376 4.336 3.960 -0.000 0.000 0.299 69 G HA3 0.376 4.336 3.960 -0.000 0.000 0.299 69 G C -1.767 173.133 174.900 -0.000 0.000 1.544 69 G CA -0.871 44.229 45.100 -0.001 0.000 0.860 69 G HN -0.094 nan 8.290 nan 0.000 0.610 70 Q N 0.436 120.236 119.800 -0.000 0.000 2.306 70 Q HA 0.421 4.761 4.340 -0.000 0.000 0.265 70 Q C 1.403 177.403 176.000 0.001 0.000 1.022 70 Q CA -0.852 54.951 55.803 0.000 0.000 0.853 70 Q CB 2.020 30.758 28.738 0.000 0.000 1.327 70 Q HN 0.776 nan 8.270 nan 0.000 0.449 71 V N 3.006 122.921 119.914 0.001 0.000 2.409 71 V HA -0.210 3.910 4.120 -0.000 0.000 0.261 71 V C -0.489 175.606 176.094 0.001 0.000 1.099 71 V CA 2.434 64.735 62.300 0.001 0.000 1.100 71 V CB -0.596 31.228 31.823 0.001 0.000 0.677 71 V HN 0.770 nan 8.190 nan 0.000 0.460 72 P HA 0.365 nan 4.420 nan 0.000 0.257 72 P C 0.490 177.790 177.300 0.001 0.000 1.241 72 P CA 1.316 64.416 63.100 0.001 0.000 0.816 72 P CB 0.368 32.069 31.700 0.001 0.000 1.150 73 G N 1.216 110.016 108.800 0.001 0.000 2.316 73 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.349 73 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.349 73 G C -1.496 173.404 174.900 0.000 0.000 1.274 73 G CA -0.536 44.564 45.100 0.001 0.000 1.018 73 G HN 0.434 nan 8.290 nan 0.000 0.486 74 E N -0.506 119.694 120.200 0.000 0.000 2.249 74 E HA 0.521 4.871 4.350 -0.000 0.000 0.280 74 E C 0.048 176.647 176.600 -0.002 0.000 1.016 74 E CA -0.948 55.451 56.400 -0.002 0.000 0.830 74 E CB 1.035 30.734 29.700 -0.002 0.000 1.081 74 E HN 0.752 nan 8.360 nan 0.000 0.395 75 I N 1.394 121.961 120.570 -0.005 0.000 2.406 75 I HA 0.120 4.290 4.170 -0.000 0.000 0.293 75 I C 0.554 176.666 176.117 -0.009 0.000 1.101 75 I CA -0.460 60.837 61.300 -0.005 0.000 1.334 75 I CB -0.164 37.831 38.000 -0.007 0.000 1.421 75 I HN 0.527 nan 8.210 nan 0.000 0.513 76 K N 7.731 128.131 120.400 0.000 0.000 2.484 76 K HA 0.283 4.603 4.320 -0.000 0.000 0.280 76 K C -0.098 176.494 176.600 -0.013 0.000 1.013 76 K CA -0.102 56.190 56.287 0.007 0.000 1.029 76 K CB 0.510 33.028 32.500 0.030 0.000 0.902 76 K HN 0.950 nan 8.250 nan 0.000 0.481 77 R N 3.310 123.776 120.500 -0.058 0.000 2.629 77 R HA 0.365 4.705 4.340 -0.000 0.000 0.266 77 R C -2.905 173.180 176.300 -0.358 0.000 1.051 77 R CA -1.696 54.328 56.100 -0.126 0.000 0.895 77 R CB 0.796 31.034 30.300 -0.104 0.000 1.246 77 R HN 0.396 nan 8.270 nan 0.000 0.459 78 P HA -0.051 nan 4.420 nan 0.000 0.260 78 P C -0.964 175.593 177.300 -1.237 0.000 1.172 78 P CA 0.273 62.647 63.100 -1.210 0.000 0.760 78 P CB 0.519 31.858 31.700 -0.602 0.000 0.773 79 R N 2.503 121.944 120.500 -1.764 0.000 2.598 79 R HA 0.514 4.854 4.340 -0.000 0.000 0.279 79 R C -0.556 175.339 176.300 -0.675 0.000 0.984 79 R CA -0.658 54.968 56.100 -0.790 0.000 0.999 79 R CB 0.833 30.911 30.300 -0.370 0.000 1.114 79 R HN 0.415 nan 8.270 nan 0.000 0.493 80 Y N 0.778 120.994 120.300 -0.139 0.000 2.328 80 Y HA 0.148 4.698 4.550 -0.000 0.000 0.336 80 Y C 0.014 175.895 175.900 -0.032 0.000 0.960 80 Y CA -0.802 57.255 58.100 -0.071 0.000 1.134 80 Y CB 1.953 40.374 38.460 -0.065 0.000 1.166 80 Y HN 0.451 nan 8.280 nan 0.000 0.464 81 Q N 2.703 122.579 119.800 0.127 0.000 2.377 81 Q HA 0.469 4.809 4.340 -0.000 0.000 0.249 81 Q C 0.077 176.120 176.000 0.072 0.000 1.005 81 Q CA -0.341 55.509 55.803 0.079 0.000 0.912 81 Q CB 0.815 29.585 28.738 0.054 0.000 1.223 81 Q HN 0.854 nan 8.270 nan 0.000 0.459 82 G N 2.073 110.905 108.800 0.053 0.000 2.442 82 G HA2 0.443 4.403 3.960 -0.000 0.000 0.249 82 G HA3 0.443 4.403 3.960 -0.000 0.000 0.249 82 G C -1.206 173.708 174.900 0.023 0.000 1.263 82 G CA -0.113 45.004 45.100 0.029 0.000 0.846 82 G HN 0.780 nan 8.290 nan 0.000 0.555 83 V N 2.438 122.359 119.914 0.012 0.000 2.752 83 V HA 0.409 4.529 4.120 -0.000 0.000 0.302 83 V C -0.501 175.603 176.094 0.017 0.000 1.133 83 V CA -1.148 61.166 62.300 0.023 0.000 0.919 83 V CB 1.227 33.071 31.823 0.036 0.000 1.026 83 V HN 0.880 nan 8.190 nan 0.000 0.429 84 N N 4.671 123.386 118.700 0.024 0.000 2.483 84 N HA 0.435 5.175 4.740 -0.000 0.000 0.269 84 N C 1.036 176.564 175.510 0.029 0.000 1.209 84 N CA -0.506 52.557 53.050 0.022 0.000 0.969 84 N CB 1.690 40.188 38.487 0.018 0.000 1.173 84 N HN 0.700 nan 8.380 nan 0.000 0.475 85 L N 1.506 122.747 121.223 0.030 0.000 2.042 85 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 85 L C 2.538 179.411 176.870 0.005 0.000 1.076 85 L CA 1.357 56.215 54.840 0.031 0.000 0.749 85 L CB -0.468 41.612 42.059 0.035 0.000 0.893 85 L HN 0.683 nan 8.230 nan 0.000 0.432 86 K N 0.166 120.568 120.400 0.003 0.000 2.127 86 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 86 K C 1.264 177.848 176.600 -0.026 0.000 1.050 86 K CA 2.293 58.574 56.287 -0.010 0.000 0.929 86 K CB -0.120 32.380 32.500 -0.001 0.000 0.715 86 K HN 0.402 nan 8.250 nan 0.000 0.457 87 D N -0.305 120.088 120.400 -0.012 0.000 2.360 87 D HA -0.018 4.622 4.640 -0.000 0.000 0.210 87 D C 1.645 177.902 176.300 -0.072 0.000 1.047 87 D CA 0.180 54.169 54.000 -0.019 0.000 0.854 87 D CB 0.305 41.126 40.800 0.034 0.000 0.936 87 D HN 0.136 nan 8.370 nan 0.000 0.514 88 L N 1.528 122.710 121.223 -0.068 0.000 2.072 88 L HA 0.044 4.384 4.340 -0.000 0.000 0.205 88 L C 1.354 177.929 176.870 -0.492 0.000 1.079 88 L CA 0.482 55.230 54.840 -0.154 0.000 0.752 88 L CB -1.191 40.887 42.059 0.032 0.000 0.906 88 L HN -0.137 nan 8.230 nan 0.000 0.436 89 A N 0.126 122.786 122.820 -0.267 0.000 2.517 89 A HA 0.187 4.507 4.320 -0.000 0.000 0.284 89 A C 1.226 178.591 177.584 -0.364 0.000 1.195 89 A CA 0.982 52.868 52.037 -0.251 0.000 0.873 89 A CB -0.581 18.339 19.000 -0.133 0.000 1.055 89 A HN 0.500 nan 8.150 nan 0.000 0.538 90 R N 1.393 121.581 120.500 -0.519 0.000 5.659 90 R HA 0.091 4.431 4.340 -0.000 0.000 0.059 90 R C -0.722 175.344 176.300 -0.389 0.000 0.730 90 R CA 0.073 55.883 56.100 -0.482 0.000 1.321 90 R CB -0.212 29.696 30.300 -0.654 0.000 1.084 90 R HN 0.606 nan 8.270 nan 0.000 0.407 91 F N 2.465 122.421 119.950 0.011 0.000 2.539 91 F HA 0.513 5.040 4.527 -0.000 0.000 0.340 91 F C 0.139 175.947 175.800 0.012 0.000 1.185 91 F CA -0.389 57.617 58.000 0.011 0.000 1.333 91 F CB 0.092 39.099 39.000 0.012 0.000 1.152 91 F HN 0.121 nan 8.300 nan 0.000 0.602 92 E N -0.477 119.828 120.200 0.176 0.000 2.248 92 E HA 0.557 4.907 4.350 -0.000 0.000 0.267 92 E C 0.423 177.090 176.600 0.110 0.000 0.877 92 E CA -0.072 56.389 56.400 0.101 0.000 0.759 92 E CB 1.632 31.361 29.700 0.048 0.000 1.182 92 E HN 0.816 nan 8.360 nan 0.000 0.418 93 G N 4.049 112.906 108.800 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 -0.173 174.780 174.900 0.087 0.000 1.712 93 G CA 0.121 45.267 45.100 0.076 0.000 1.374 93 G HN 0.589 nan 8.290 nan 0.000 0.631 94 E N 0.048 120.304 120.200 0.094 0.000 2.210 94 E HA 0.591 4.941 4.350 -0.000 0.000 0.266 94 E C -1.176 175.472 176.600 0.080 0.000 0.883 94 E CA -0.707 55.739 56.400 0.077 0.000 0.761 94 E CB 2.169 31.893 29.700 0.040 0.000 1.156 94 E HN 0.366 nan 8.360 nan 0.000 0.412 95 V N 4.298 124.263 119.914 0.085 0.000 2.326 95 V HA 0.347 4.467 4.120 -0.000 0.000 0.281 95 V C -0.339 175.758 176.094 0.006 0.000 1.015 95 V CA -0.546 61.784 62.300 0.049 0.000 0.823 95 V CB 1.244 33.170 31.823 0.173 0.000 1.009 95 V HN 0.808 nan 8.190 nan 0.000 0.436 96 T N 3.092 117.613 114.554 -0.055 0.000 2.824 96 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 96 T C -2.926 171.749 174.700 -0.042 0.000 0.993 96 T CA -2.666 59.413 62.100 -0.035 0.000 0.967 96 T CB 1.974 70.822 68.868 -0.033 0.000 0.960 96 T HN 0.273 nan 8.240 nan 0.000 0.441 97 P HA 0.172 nan 4.420 nan 0.000 0.248 97 P C 0.027 177.343 177.300 0.028 0.000 1.550 97 P CA 0.482 63.610 63.100 0.047 0.000 1.252 97 P CB -0.379 31.422 31.700 0.170 0.000 1.869 98 E N 0.002 120.187 120.200 -0.026 0.000 1.201 98 E HA -0.067 4.283 4.350 -0.000 0.000 0.199 98 E C 0.459 177.015 176.600 -0.074 0.000 0.810 98 E CA -0.186 56.192 56.400 -0.037 0.000 0.897 98 E CB -1.927 27.761 29.700 -0.021 0.000 4.595 98 E HN 0.272 nan 8.360 nan 0.000 0.578 99 L N 0.820 121.973 121.223 -0.117 0.000 2.354 99 L HA 0.227 4.567 4.340 -0.000 0.000 0.212 99 L C 0.886 177.609 176.870 -0.245 0.000 1.091 99 L CA 0.470 55.199 54.840 -0.185 0.000 0.828 99 L CB 0.094 42.005 42.059 -0.246 0.000 0.973 99 L HN 0.155 nan 8.230 nan 0.000 0.461 100 L N -0.142 120.952 121.223 -0.215 0.000 2.240 100 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 100 L C 2.659 179.480 176.870 -0.083 0.000 1.106 100 L CA 1.439 56.173 54.840 -0.176 0.000 0.793 100 L CB -1.410 40.588 42.059 -0.102 0.000 0.927 100 L HN 0.327 nan 8.230 nan 0.000 0.446 101 V N -2.114 117.759 119.914 -0.068 0.000 2.719 101 V HA -0.063 4.057 4.120 -0.000 0.000 0.252 101 V C 2.507 178.573 176.094 -0.045 0.000 1.065 101 V CA 0.904 63.178 62.300 -0.043 0.000 1.086 101 V CB -0.859 30.940 31.823 -0.040 0.000 0.700 101 V HN 0.296 nan 8.190 nan 0.000 0.467 102 R N 0.490 120.951 120.500 -0.065 0.000 2.303 102 R HA 0.112 4.452 4.340 -0.000 0.000 0.225 102 R C 1.061 177.335 176.300 -0.042 0.000 1.114 102 R CA 1.275 57.341 56.100 -0.057 0.000 1.007 102 R CB -0.059 30.194 30.300 -0.078 0.000 0.861 102 R HN 0.754 nan 8.270 nan 0.000 0.471 103 A N -2.037 120.759 122.820 -0.041 0.000 2.434 103 A HA 0.415 4.735 4.320 -0.000 0.000 0.143 103 A C 0.931 178.521 177.584 0.010 0.000 1.465 103 A CA -0.051 51.982 52.037 -0.006 0.000 2.728 103 A CB -0.945 18.062 19.000 0.012 0.000 3.027 103 A HN 0.288 nan 8.150 nan 0.000 1.274 104 G N 0.130 108.960 108.800 0.049 0.000 3.304 104 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.859 104 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.859 104 G C 0.542 175.469 174.900 0.045 0.000 0.958 104 G CA 2.001 47.148 45.100 0.078 0.000 0.765 104 G HN 1.138 nan 8.290 nan 0.000 1.149 105 L N -1.852 119.399 121.223 0.046 0.000 2.902 105 L HA 0.824 5.164 4.340 -0.000 0.000 0.229 105 L C 1.396 178.276 176.870 0.016 0.000 1.324 105 L CA 0.225 55.083 54.840 0.031 0.000 1.230 105 L CB -0.055 42.027 42.059 0.039 0.000 2.134 105 L HN 0.836 nan 8.230 nan 0.000 0.567 106 L N -0.843 120.389 121.223 0.016 0.000 4.144 106 L HA -0.304 4.036 4.340 -0.000 0.000 0.053 106 L C -0.313 176.555 176.870 -0.003 0.000 4.110 106 L CA 2.054 56.900 54.840 0.009 0.000 0.828 106 L CB -1.300 40.762 42.059 0.004 0.000 3.418 106 L HN 0.911 nan 8.230 nan 0.000 0.988 107 K N 0.565 120.956 120.400 -0.015 0.000 5.105 107 K HA -0.307 4.013 4.320 -0.000 0.000 0.434 107 K C 0.475 177.054 176.600 -0.035 0.000 0.960 107 K CA 0.971 57.243 56.287 -0.026 0.000 1.082 107 K CB -0.991 31.498 32.500 -0.019 0.000 1.944 107 K HN 0.649 nan 8.250 nan 0.000 0.317 108 K N 0.145 120.510 120.400 -0.058 0.000 3.553 108 K HA -0.231 4.089 4.320 -0.000 0.000 0.280 108 K C 1.349 177.892 176.600 -0.095 0.000 1.061 108 K CA 2.078 58.309 56.287 -0.094 0.000 1.101 108 K CB -1.942 30.507 32.500 -0.084 0.000 1.421 108 K HN 0.937 nan 8.250 nan 0.000 0.440 109 G N -0.389 108.390 108.800 -0.034 0.000 3.024 109 G HA2 0.040 4.000 3.960 -0.000 0.000 0.202 109 G HA3 0.040 4.000 3.960 -0.000 0.000 0.202 109 G C -0.049 174.900 174.900 0.083 0.000 1.195 109 G CA 0.861 45.971 45.100 0.016 0.000 0.924 109 G HN 0.352 nan 8.290 nan 0.000 0.500 110 Y N -2.301 117.925 120.300 -0.123 0.000 2.508 110 Y HA -0.238 4.312 4.550 -0.000 0.000 0.274 110 Y C 1.039 176.784 175.900 -0.257 0.000 1.554 110 Y CA -0.366 57.611 58.100 -0.205 0.000 1.359 110 Y CB -0.460 37.853 38.460 -0.245 0.000 2.175 110 Y HN 0.395 nan 8.280 nan 0.000 0.310 111 R N 0.887 121.338 120.500 -0.083 0.000 2.587 111 R HA 0.150 4.490 4.340 -0.000 0.000 0.268 111 R C -0.273 176.012 176.300 -0.025 0.000 0.978 111 R CA 0.427 56.280 56.100 -0.413 0.000 1.097 111 R CB -0.107 29.803 30.300 -0.650 0.000 0.917 111 R HN 0.445 nan 8.270 nan 0.000 0.414 112 L N 2.857 124.173 121.223 0.156 0.000 2.276 112 L HA 0.227 4.567 4.340 -0.000 0.000 0.286 112 L C -0.060 176.906 176.870 0.159 0.000 1.061 112 L CA -0.166 54.783 54.840 0.182 0.000 0.807 112 L CB 0.557 42.711 42.059 0.157 0.000 1.177 112 L HN 0.582 nan 8.230 nan 0.000 0.429 113 K N 6.373 126.809 120.400 0.060 0.000 2.762 113 K HA 0.204 4.524 4.320 -0.000 0.000 0.180 113 K C -0.518 175.984 176.600 -0.163 0.000 1.067 113 K CA -0.819 55.418 56.287 -0.084 0.000 0.973 113 K CB 0.570 33.029 32.500 -0.069 0.000 1.290 113 K HN 0.575 nan 8.250 nan 0.000 0.604 114 I N 4.873 125.271 120.570 -0.287 0.000 2.845 114 I HA -0.045 4.125 4.170 -0.000 0.000 0.290 114 I C -0.736 175.287 176.117 -0.156 0.000 1.202 114 I CA 0.369 61.539 61.300 -0.215 0.000 1.406 114 I CB -0.045 37.796 38.000 -0.265 0.000 1.383 114 I HN 0.490 nan 8.210 nan 0.000 0.549 115 L N 5.939 127.134 121.223 -0.047 0.000 2.303 115 L HA 0.927 5.267 4.340 -0.000 0.000 0.266 115 L C 0.517 177.404 176.870 0.028 0.000 1.011 115 L CA -1.138 53.702 54.840 -0.000 0.000 0.818 115 L CB 0.937 42.992 42.059 -0.007 0.000 1.326 115 L HN 0.661 nan 8.230 nan 0.000 0.435 116 G N 0.731 109.555 108.800 0.040 0.000 2.353 116 G HA2 0.410 4.370 3.960 -0.000 0.000 0.239 116 G HA3 0.410 4.370 3.960 -0.000 0.000 0.239 116 G C -0.365 174.550 174.900 0.025 0.000 1.295 116 G CA 0.281 45.404 45.100 0.038 0.000 0.884 116 G HN 0.697 nan 8.290 nan 0.000 0.537 117 E N 0.063 120.277 120.200 0.023 0.000 4.719 117 E HA 0.388 4.738 4.350 -0.000 0.000 0.386 117 E C 0.163 176.771 176.600 0.013 0.000 1.085 117 E CA 0.782 57.191 56.400 0.016 0.000 0.777 117 E CB 0.148 29.856 29.700 0.013 0.000 1.159 117 E HN 2.011 nan 8.360 nan 0.000 0.603 118 G N 3.074 111.879 108.800 0.009 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 -1.001 173.903 174.900 0.007 0.000 1.309 118 G CA -0.577 44.525 45.100 0.004 0.000 0.906 118 G HN 0.293 nan 8.290 nan 0.000 0.521 119 E N 0.227 120.428 120.200 0.002 0.000 2.191 119 E HA 0.655 5.005 4.350 -0.000 0.000 0.278 119 E C 0.971 177.574 176.600 0.006 0.000 0.972 119 E CA 0.132 56.534 56.400 0.004 0.000 0.804 119 E CB 1.558 31.258 29.700 -0.001 0.000 1.110 119 E HN 1.103 nan 8.360 nan 0.000 0.394 120 A N 3.231 126.060 122.820 0.015 0.000 2.281 120 A HA 0.356 4.676 4.320 -0.000 0.000 0.271 120 A C -0.063 177.528 177.584 0.012 0.000 1.196 120 A CA 0.078 52.129 52.037 0.023 0.000 0.807 120 A CB 0.396 19.416 19.000 0.034 0.000 1.138 120 A HN 0.530 nan 8.150 nan 0.000 0.506 121 K N -0.119 120.292 120.400 0.019 0.000 2.589 121 K HA 0.331 4.651 4.320 -0.000 0.000 0.253 121 K C -3.030 173.584 176.600 0.022 0.000 0.974 121 K CA -1.524 54.770 56.287 0.011 0.000 0.835 121 K CB 2.023 34.521 32.500 -0.003 0.000 1.272 121 K HN 0.281 nan 8.250 nan 0.000 0.444 122 P HA -0.020 nan 4.420 nan 0.000 0.257 122 P C -1.367 175.950 177.300 0.028 0.000 1.189 122 P CA 0.201 63.313 63.100 0.020 0.000 0.780 122 P CB 0.156 31.863 31.700 0.012 0.000 0.772 123 L N 0.395 121.642 121.223 0.039 0.000 3.028 123 L HA 0.453 4.793 4.340 -0.000 0.000 0.244 123 L C -1.513 175.395 176.870 0.064 0.000 0.986 123 L CA -1.040 53.831 54.840 0.051 0.000 1.031 123 L CB 0.658 42.755 42.059 0.064 0.000 1.502 123 L HN -0.177 nan 8.230 nan 0.000 0.414 124 K N 1.231 121.670 120.400 0.064 0.000 2.276 124 K HA 0.638 4.958 4.320 -0.000 0.000 0.285 124 K C -0.811 175.850 176.600 0.103 0.000 1.062 124 K CA -0.338 55.992 56.287 0.072 0.000 0.918 124 K CB 1.821 34.352 32.500 0.050 0.000 1.055 124 K HN 0.688 nan 8.250 nan 0.000 0.477 125 V N 5.205 125.207 119.914 0.147 0.000 2.304 125 V HA 0.195 4.315 4.120 -0.000 0.000 0.278 125 V C -0.386 175.840 176.094 0.221 0.000 1.018 125 V CA -0.794 61.612 62.300 0.177 0.000 0.814 125 V CB 1.270 33.221 31.823 0.214 0.000 1.021 125 V HN 0.428 nan 8.190 nan 0.000 0.440 126 V N 6.495 126.484 119.914 0.125 0.000 2.811 126 V HA 0.820 4.940 4.120 -0.000 0.000 0.302 126 V C 0.776 176.899 176.094 0.048 0.000 1.063 126 V CA 0.767 63.126 62.300 0.099 0.000 1.088 126 V CB 0.700 32.536 31.823 0.021 0.000 0.982 126 V HN 1.262 nan 8.190 nan 0.000 0.485 127 A N 1.958 124.792 122.820 0.022 0.000 2.493 127 A HA 0.621 4.941 4.320 -0.000 0.000 0.300 127 A C 0.071 177.565 177.584 -0.150 0.000 1.152 127 A CA -0.450 51.520 52.037 -0.112 0.000 0.643 127 A CB 0.882 19.618 19.000 -0.440 0.000 1.316 127 A HN 0.810 nan 8.150 nan 0.000 0.469 128 H N -0.567 118.531 119.070 0.046 0.000 2.750 128 H HA 0.572 5.128 4.556 -0.000 0.000 0.263 128 H C 0.449 175.852 175.328 0.126 0.000 0.964 128 H CA 1.101 57.241 56.048 0.154 0.000 1.205 128 H CB 1.143 31.064 29.762 0.266 0.000 1.454 128 H HN 1.075 nan 8.280 nan 0.000 0.503 129 A N 0.509 123.377 122.820 0.079 0.000 2.590 129 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 129 A C -1.961 175.539 177.584 -0.141 0.000 1.046 129 A CA -0.636 51.424 52.037 0.038 0.000 0.684 129 A CB 0.636 19.521 19.000 -0.191 0.000 1.279 129 A HN 0.062 nan 8.150 nan 0.000 0.415 130 F N 0.883 120.810 119.950 -0.040 0.000 2.588 130 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 130 F C 0.992 176.768 175.800 -0.041 0.000 1.069 130 F CA -0.308 57.677 58.000 -0.025 0.000 0.931 130 F CB 2.568 41.562 39.000 -0.010 0.000 1.260 130 F HN 0.742 nan 8.300 nan 0.000 0.465 131 S N 0.789 116.578 115.700 0.147 0.000 2.669 131 S HA 0.386 4.856 4.470 -0.000 0.000 0.270 131 S C 0.833 175.485 174.600 0.085 0.000 1.225 131 S CA -0.751 57.492 58.200 0.071 0.000 0.991 131 S CB 1.629 64.851 63.200 0.036 0.000 0.987 131 S HN 0.556 nan 8.310 nan 0.000 0.552 132 K N 1.502 121.929 120.400 0.044 0.000 1.969 132 K HA -0.034 4.286 4.320 -0.000 0.000 0.223 132 K C 2.404 179.026 176.600 0.037 0.000 1.048 132 K CA 2.099 58.404 56.287 0.031 0.000 0.983 132 K CB -1.277 31.232 32.500 0.015 0.000 0.738 132 K HN 0.641 nan 8.250 nan 0.000 0.446 133 S N 0.592 116.311 115.700 0.032 0.000 2.462 133 S HA -0.188 4.282 4.470 -0.000 0.000 0.243 133 S C 1.826 176.457 174.600 0.053 0.000 1.003 133 S CA 1.021 59.240 58.200 0.032 0.000 0.970 133 S CB -0.474 62.741 63.200 0.025 0.000 0.762 133 S HN 0.456 nan 8.310 nan 0.000 0.510 134 A N 1.358 124.229 122.820 0.085 0.000 1.877 134 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 134 A C 2.064 179.738 177.584 0.150 0.000 1.186 134 A CA 1.099 53.223 52.037 0.146 0.000 0.620 134 A CB -0.542 18.594 19.000 0.226 0.000 0.822 134 A HN 0.466 nan 8.150 nan 0.000 0.443 135 L N -0.343 120.933 121.223 0.090 0.000 1.973 135 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 135 L C 2.733 179.597 176.870 -0.010 0.000 1.073 135 L CA 1.307 56.139 54.840 -0.014 0.000 0.746 135 L CB -0.845 41.166 42.059 -0.079 0.000 0.891 135 L HN 0.391 nan 8.230 nan 0.000 0.433 136 E N 1.165 121.364 120.200 -0.002 0.000 2.119 136 E HA -0.337 4.013 4.350 -0.000 0.000 0.221 136 E C 1.947 178.549 176.600 0.004 0.000 1.062 136 E CA 1.936 58.334 56.400 -0.003 0.000 0.894 136 E CB -0.763 28.939 29.700 0.003 0.000 0.785 136 E HN 0.500 nan 8.360 nan 0.000 0.472 137 K N 0.125 120.536 120.400 0.017 0.000 2.103 137 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 137 K C 2.308 178.921 176.600 0.023 0.000 1.048 137 K CA 1.031 57.331 56.287 0.020 0.000 0.930 137 K CB -0.253 32.264 32.500 0.029 0.000 0.716 137 K HN -0.003 nan 8.250 nan 0.000 0.444 138 L N 1.893 123.136 121.223 0.033 0.000 2.005 138 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 138 L C 1.784 178.655 176.870 0.001 0.000 1.072 138 L CA 1.814 56.675 54.840 0.034 0.000 0.744 138 L CB -0.250 41.847 42.059 0.064 0.000 0.895 138 L HN -0.016 nan 8.230 nan 0.000 0.433 139 K N -0.308 120.079 120.400 -0.023 0.000 2.147 139 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 139 K C 1.418 178.007 176.600 -0.018 0.000 1.049 139 K CA 0.979 57.246 56.287 -0.034 0.000 0.936 139 K CB -0.373 32.098 32.500 -0.049 0.000 0.722 139 K HN 0.384 nan 8.250 nan 0.000 0.446 140 A N 1.052 123.866 122.820 -0.010 0.000 2.358 140 A HA 0.311 4.631 4.320 -0.000 0.000 0.232 140 A C 0.205 177.788 177.584 -0.002 0.000 1.498 140 A CA 0.756 52.790 52.037 -0.006 0.000 1.400 140 A CB -0.721 18.278 19.000 -0.002 0.000 0.852 140 A HN 0.275 nan 8.150 nan 0.000 0.605 141 A N -1.824 120.994 122.820 -0.003 0.000 1.833 141 A HA 0.519 4.839 4.320 -0.000 0.000 0.234 141 A C 0.508 178.094 177.584 0.004 0.000 2.871 141 A CA 0.207 52.244 52.037 0.001 0.000 2.163 141 A CB -0.984 18.018 19.000 0.003 0.000 0.244 141 A HN 2.491 nan 8.150 nan 0.000 0.969 142 G N -1.410 107.390 108.800 -0.001 0.000 2.369 142 G HA2 0.689 4.649 3.960 -0.000 0.000 0.307 142 G HA3 0.689 4.649 3.960 -0.000 0.000 0.307 142 G C 0.076 174.970 174.900 -0.010 0.000 1.327 142 G CA 0.568 45.669 45.100 0.003 0.000 0.963 142 G HN 2.223 nan 8.290 nan 0.000 0.590 143 G N -1.050 107.747 108.800 -0.005 0.000 3.015 143 G HA2 1.010 4.970 3.960 -0.000 0.000 0.281 143 G HA3 1.010 4.970 3.960 -0.000 0.000 0.281 143 G C -1.014 173.877 174.900 -0.014 0.000 1.386 143 G CA 0.633 45.717 45.100 -0.026 0.000 0.959 143 G HN 1.827 nan 8.290 nan 0.000 0.522 144 E N -0.165 120.007 120.200 -0.046 0.000 2.935 144 E HA 0.189 4.539 4.350 -0.000 0.000 0.321 144 E C -3.310 173.264 176.600 -0.042 0.000 1.070 144 E CA -1.161 55.238 56.400 -0.002 0.000 0.882 144 E CB 0.787 30.519 29.700 0.054 0.000 1.224 144 E HN 0.496 nan 8.360 nan 0.000 0.445 145 P HA 0.513 nan 4.420 nan 0.000 0.276 145 P C -0.474 176.890 177.300 0.105 0.000 1.261 145 P CA -0.529 62.590 63.100 0.032 0.000 0.800 145 P CB 1.579 33.300 31.700 0.034 0.000 1.066 146 V N 1.028 120.989 119.914 0.078 0.000 3.426 146 V HA 0.283 4.403 4.120 -0.000 0.000 0.305 146 V C 1.331 177.472 176.094 0.077 0.000 1.350 146 V CA -0.297 62.100 62.300 0.163 0.000 1.013 146 V CB 0.664 32.556 31.823 0.116 0.000 1.191 146 V HN 0.669 nan 8.190 nan 0.000 0.479 147 L N 0.306 121.588 121.223 0.098 0.000 3.629 147 L HA -0.387 3.953 4.340 -0.000 0.000 0.053 147 L C 1.311 178.192 176.870 0.018 0.000 4.215 147 L CA 3.567 58.456 54.840 0.082 0.000 0.846 147 L CB -1.306 40.793 42.059 0.067 0.000 3.418 147 L HN 0.916 nan 8.230 nan 0.000 0.742 148 L N -4.005 117.217 121.223 -0.002 0.000 4.549 148 L HA -0.277 4.063 4.340 -0.000 0.000 0.390 148 L C 0.440 177.342 176.870 0.052 0.000 0.767 148 L CA 1.315 56.136 54.840 -0.033 0.000 2.397 148 L CB -1.330 40.602 42.059 -0.212 0.000 1.175 148 L HN 0.648 nan 8.230 nan 0.000 0.633 149 E N -0.142 120.129 120.200 0.117 0.000 2.264 149 E HA 0.859 5.209 4.350 -0.000 0.000 0.260 149 E C 0.054 176.715 176.600 0.102 0.000 0.961 149 E CA 0.408 56.896 56.400 0.148 0.000 0.834 149 E CB 2.274 32.114 29.700 0.234 0.000 1.230 149 E HN 0.261 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