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 3cce_1_L DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 2 S N 1.956 117.652 115.700 -0.006 0.000 2.713 2 S HA 0.533 5.003 4.470 -0.000 0.000 0.277 2 S C 1.379 175.973 174.600 -0.011 0.000 1.168 2 S CA -0.821 57.376 58.200 -0.006 0.000 0.994 2 S CB 1.615 64.814 63.200 -0.002 0.000 1.054 2 S HN 0.784 nan 8.310 nan 0.000 0.555 3 K N 0.593 120.988 120.400 -0.009 0.000 2.031 3 K HA -0.024 4.296 4.320 -0.000 0.000 0.205 3 K C 2.097 178.684 176.600 -0.021 0.000 1.049 3 K CA 1.009 57.288 56.287 -0.015 0.000 0.939 3 K CB -0.324 32.173 32.500 -0.006 0.000 0.717 3 K HN 0.582 nan 8.250 nan 0.000 0.438 4 K N 0.713 121.110 120.400 -0.005 0.000 2.044 4 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 4 K C 2.124 178.716 176.600 -0.014 0.000 1.049 4 K CA 1.732 58.023 56.287 0.006 0.000 0.927 4 K CB -0.110 32.405 32.500 0.026 0.000 0.713 4 K HN -0.060 nan 8.250 nan 0.000 0.443 5 K N 1.278 121.671 120.400 -0.012 0.000 2.211 5 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 5 K C 1.546 178.125 176.600 -0.035 0.000 1.047 5 K CA 1.422 57.700 56.287 -0.015 0.000 0.935 5 K CB 0.025 32.519 32.500 -0.009 0.000 0.728 5 K HN 0.061 nan 8.250 nan 0.000 0.452 6 R N -0.290 120.180 120.500 -0.051 0.000 2.310 6 R HA 0.074 4.413 4.340 -0.000 0.000 0.202 6 R C 1.412 177.641 176.300 -0.119 0.000 0.933 6 R CA 0.133 56.194 56.100 -0.066 0.000 1.054 6 R CB 0.213 30.482 30.300 -0.051 0.000 0.985 6 R HN 0.216 nan 8.270 nan 0.000 0.489 7 Q N 0.516 120.200 119.800 -0.193 0.000 2.291 7 Q HA -0.018 4.322 4.340 -0.000 0.000 0.205 7 Q C 0.347 176.115 176.000 -0.387 0.000 0.970 7 Q CA 0.741 56.286 55.803 -0.430 0.000 0.876 7 Q CB 0.049 28.286 28.738 -0.834 0.000 0.935 7 Q HN 0.062 nan 8.270 nan 0.000 0.455 8 R N 0.594 120.994 120.500 -0.166 0.000 2.446 8 R HA 0.150 4.490 4.340 -0.000 0.000 0.314 8 R C 1.007 177.281 176.300 -0.043 0.000 1.003 8 R CA 0.968 57.036 56.100 -0.052 0.000 1.018 8 R CB -0.266 30.029 30.300 -0.008 0.000 0.945 8 R HN 0.479 nan 8.270 nan 0.000 0.419 9 G N 1.189 109.983 108.800 -0.010 0.000 2.195 9 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.224 9 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.224 9 G C 0.775 175.669 174.900 -0.009 0.000 0.990 9 G CA 0.419 45.516 45.100 -0.006 0.000 0.639 9 G HN 0.593 nan 8.290 nan 0.000 0.514 10 S N 0.147 115.828 115.700 -0.031 0.000 2.527 10 S HA 0.198 4.668 4.470 -0.000 0.000 0.222 10 S C 1.656 176.282 174.600 0.044 0.000 0.985 10 S CA 1.363 59.550 58.200 -0.020 0.000 0.921 10 S CB 0.164 63.312 63.200 -0.086 0.000 0.772 10 S HN 1.564 nan 8.310 nan 0.000 0.529 11 R N 0.242 120.798 120.500 0.094 0.000 1.384 11 R HA -0.291 4.049 4.340 -0.000 0.000 0.053 11 R C 1.401 177.804 176.300 0.171 0.000 0.951 11 R CA 2.688 58.855 56.100 0.111 0.000 1.970 11 R CB -2.709 27.617 30.300 0.043 0.000 0.294 11 R HN 0.659 nan 8.270 nan 0.000 0.723 12 T N -2.672 111.970 114.554 0.147 0.000 3.065 12 T HA 0.125 4.475 4.350 -0.000 0.000 0.252 12 T C 0.602 175.440 174.700 0.229 0.000 1.099 12 T CA 0.754 62.945 62.100 0.152 0.000 1.063 12 T CB -0.263 68.666 68.868 0.101 0.000 0.948 12 T HN 0.627 nan 8.240 nan 0.000 0.506 13 H N 1.138 120.222 119.070 0.023 0.000 2.741 13 H HA -0.216 4.340 4.556 -0.000 0.000 0.305 13 H C 1.532 176.875 175.328 0.025 0.000 1.169 13 H CA 0.514 56.575 56.048 0.022 0.000 1.144 13 H CB -1.640 28.135 29.762 0.023 0.000 1.397 13 H HN 0.808 nan 8.280 nan 0.000 0.409 14 G N -1.385 107.475 108.800 0.099 0.000 2.179 14 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 14 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 14 G C 1.169 176.117 174.900 0.080 0.000 0.977 14 G CA 0.423 45.565 45.100 0.070 0.000 0.641 14 G HN 0.842 nan 8.290 nan 0.000 0.533 15 G N -0.008 108.851 108.800 0.099 0.000 3.124 15 G HA2 0.517 4.477 3.960 -0.000 0.000 0.212 15 G HA3 0.517 4.477 3.960 -0.000 0.000 0.212 15 G C 1.680 176.623 174.900 0.073 0.000 1.181 15 G CA 1.462 46.620 45.100 0.097 0.000 0.803 15 G HN 2.021 nan 8.290 nan 0.000 0.529 16 G N -0.044 108.793 108.800 0.062 0.000 2.523 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.271 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.271 16 G C 0.594 175.522 174.900 0.047 0.000 1.146 16 G CA 0.315 45.443 45.100 0.047 0.000 0.961 16 G HN 1.188 nan 8.290 nan 0.000 0.549 17 S N 0.995 116.714 115.700 0.032 0.000 2.562 17 S HA 0.320 4.790 4.470 -0.000 0.000 0.281 17 S C 1.618 176.251 174.600 0.055 0.000 1.333 17 S CA 0.831 59.061 58.200 0.051 0.000 1.052 17 S CB 0.482 63.696 63.200 0.023 0.000 0.884 17 S HN 1.464 nan 8.310 nan 0.000 0.506 18 H N 4.142 123.196 119.070 -0.026 0.000 2.567 18 H HA 0.142 4.698 4.556 -0.000 0.000 0.276 18 H C 0.707 176.003 175.328 -0.054 0.000 1.016 18 H CA 0.960 56.989 56.048 -0.031 0.000 1.186 18 H CB -0.005 29.747 29.762 -0.017 0.000 1.351 18 H HN 0.644 nan 8.280 nan 0.000 0.605 19 K N -0.008 120.184 120.400 -0.345 0.000 2.374 19 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 19 K C 1.092 177.519 176.600 -0.288 0.000 1.023 19 K CA -0.122 55.934 56.287 -0.384 0.000 1.103 19 K CB 0.508 32.865 32.500 -0.239 0.000 0.848 19 K HN 0.215 nan 8.250 nan 0.000 0.528 20 N N 1.644 120.171 118.700 -0.287 0.000 2.131 20 N HA -0.058 4.682 4.740 -0.000 0.000 0.190 20 N C 0.460 175.561 175.510 -0.681 0.000 1.055 20 N CA 0.920 53.661 53.050 -0.516 0.000 0.853 20 N CB -0.176 38.062 38.487 -0.415 0.000 1.035 20 N HN -0.006 nan 8.380 nan 0.000 0.440 21 R N 2.048 122.338 120.500 -0.350 0.000 3.491 21 R HA 0.072 4.412 4.340 -0.000 0.000 0.186 21 R C 0.668 176.931 176.300 -0.061 0.000 1.737 21 R CA 0.270 56.321 56.100 -0.082 0.000 1.218 21 R CB 0.016 30.332 30.300 0.026 0.000 1.301 21 R HN 0.251 nan 8.270 nan 0.000 0.703 22 R N -0.511 119.946 120.500 -0.071 0.000 2.261 22 R HA 0.347 4.687 4.340 -0.000 0.000 0.116 22 R C 1.239 177.548 176.300 0.015 0.000 1.533 22 R CA -0.351 55.723 56.100 -0.043 0.000 1.423 22 R CB -0.198 30.057 30.300 -0.076 0.000 1.225 22 R HN 0.381 nan 8.270 nan 0.000 0.476 23 G N -0.428 108.381 108.800 0.015 0.000 2.546 23 G HA2 0.260 4.220 3.960 -0.000 0.000 0.239 23 G HA3 0.260 4.220 3.960 -0.000 0.000 0.239 23 G C 0.567 175.501 174.900 0.057 0.000 1.476 23 G CA 0.257 45.375 45.100 0.029 0.000 1.064 23 G HN 0.501 nan 8.290 nan 0.000 0.561 24 A N -0.858 121.988 122.820 0.043 0.000 2.209 24 A HA 0.215 4.535 4.320 -0.000 0.000 0.212 24 A C 2.365 179.985 177.584 0.060 0.000 1.158 24 A CA 1.709 53.775 52.037 0.048 0.000 0.742 24 A CB -0.729 18.292 19.000 0.036 0.000 0.790 24 A HN 0.866 nan 8.150 nan 0.000 0.472 25 G N -1.109 107.727 108.800 0.059 0.000 2.422 25 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 25 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 25 G C 1.450 176.414 174.900 0.107 0.000 1.146 25 G CA 1.169 46.302 45.100 0.055 0.000 0.769 25 G HN 0.669 nan 8.290 nan 0.000 0.547 26 H N 0.807 119.876 119.070 -0.001 0.000 2.543 26 H HA 0.121 4.677 4.556 -0.000 0.000 0.286 26 H C 2.211 177.550 175.328 0.018 0.000 1.037 26 H CA 0.748 56.797 56.048 0.003 0.000 1.250 26 H CB 0.094 29.854 29.762 -0.004 0.000 1.373 26 H HN 0.323 nan 8.280 nan 0.000 0.580 27 R N -1.449 119.075 120.500 0.039 0.000 2.437 27 R HA 0.209 4.549 4.340 -0.000 0.000 0.257 27 R C 0.881 177.218 176.300 0.062 0.000 0.927 27 R CA 0.429 56.524 56.100 -0.008 0.000 1.078 27 R CB 0.733 31.032 30.300 -0.001 0.000 1.161 27 R HN 0.314 nan 8.270 nan 0.000 0.529 28 G N 1.281 110.137 108.800 0.093 0.000 2.198 28 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.260 28 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.260 28 G C 0.374 175.410 174.900 0.227 0.000 1.025 28 G CA 0.243 45.445 45.100 0.170 0.000 0.769 28 G HN 0.762 nan 8.290 nan 0.000 0.507 29 G N -1.931 106.939 108.800 0.116 0.000 2.423 29 G HA2 0.267 4.226 3.960 -0.000 0.000 0.684 29 G HA3 0.267 4.226 3.960 -0.000 0.000 0.684 29 G C -0.496 174.443 174.900 0.065 0.000 1.309 29 G CA -0.168 44.990 45.100 0.096 0.000 0.950 29 G HN 0.792 nan 8.290 nan 0.000 0.587 30 R N 0.242 120.771 120.500 0.048 0.000 2.368 30 R HA 0.586 4.926 4.340 -0.000 0.000 0.302 30 R C 1.265 177.583 176.300 0.030 0.000 1.002 30 R CA 0.826 56.946 56.100 0.033 0.000 0.929 30 R CB 1.172 31.487 30.300 0.026 0.000 1.073 30 R HN 2.299 nan 8.270 nan 0.000 0.464 31 G N 2.369 111.184 108.800 0.025 0.000 2.574 31 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.286 31 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.286 31 G C 0.103 175.023 174.900 0.034 0.000 1.212 31 G CA 0.303 45.418 45.100 0.025 0.000 0.979 31 G HN 0.662 nan 8.290 nan 0.000 0.557 32 D N 2.346 122.767 120.400 0.036 0.000 2.323 32 D HA 0.441 5.081 4.640 -0.000 0.000 0.239 32 D C 1.454 177.747 176.300 -0.011 0.000 1.129 32 D CA 0.934 54.962 54.000 0.047 0.000 0.865 32 D CB -0.572 40.268 40.800 0.066 0.000 0.913 32 D HN 0.864 nan 8.370 nan 0.000 0.517 33 A N -0.462 122.358 122.820 0.000 0.000 2.565 33 A HA 0.380 4.699 4.320 -0.000 0.000 0.237 33 A C 1.584 179.111 177.584 -0.093 0.000 1.053 33 A CA 0.734 52.768 52.037 -0.005 0.000 0.755 33 A CB 0.049 19.083 19.000 0.056 0.000 0.980 33 A HN 0.387 nan 8.150 nan 0.000 0.506 34 G N 2.033 110.753 108.800 -0.133 0.000 2.153 34 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.252 34 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.252 34 G C 0.750 175.409 174.900 -0.402 0.000 0.994 34 G CA 0.981 45.851 45.100 -0.385 0.000 0.698 34 G HN 1.608 nan 8.290 nan 0.000 0.521 35 R N 0.617 120.910 120.500 -0.344 0.000 2.293 35 R HA 0.077 4.417 4.340 -0.000 0.000 0.219 35 R C 1.375 177.431 176.300 -0.408 0.000 1.091 35 R CA 1.993 57.724 56.100 -0.616 0.000 1.004 35 R CB -0.153 29.712 30.300 -0.724 0.000 0.865 35 R HN 0.472 nan 8.270 nan 0.000 0.469 36 D N -1.834 118.446 120.400 -0.199 0.000 2.582 36 D HA 0.142 4.782 4.640 -0.000 0.000 0.246 36 D C 0.147 176.433 176.300 -0.024 0.000 1.334 36 D CA -0.341 53.609 54.000 -0.083 0.000 0.805 36 D CB 0.409 41.151 40.800 -0.097 0.000 1.087 36 D HN -0.035 nan 8.370 nan 0.000 0.499 37 K N 0.392 120.792 120.400 -0.000 0.000 4.110 37 K HA 0.121 4.441 4.320 -0.000 0.000 0.278 37 K C 1.829 178.534 176.600 0.174 0.000 1.347 37 K CA 0.140 56.483 56.287 0.093 0.000 1.625 37 K CB -0.922 31.659 32.500 0.135 0.000 2.825 37 K HN 0.108 nan 8.250 nan 0.000 0.700 38 H N 1.359 120.476 119.070 0.077 0.000 2.521 38 H HA 0.131 4.686 4.556 -0.000 0.000 0.286 38 H C -0.115 175.210 175.328 -0.005 0.000 1.034 38 H CA 1.018 57.102 56.048 0.061 0.000 1.278 38 H CB 0.253 30.044 29.762 0.049 0.000 1.386 38 H HN 0.350 nan 8.280 nan 0.000 0.567 39 E N 0.620 120.611 120.200 -0.349 0.000 2.887 39 E HA 0.095 4.445 4.350 -0.000 0.000 0.206 39 E C 0.447 176.896 176.600 -0.251 0.000 0.983 39 E CA -0.439 55.809 56.400 -0.252 0.000 1.141 39 E CB 0.022 29.603 29.700 -0.199 0.000 1.061 39 E HN 0.429 nan 8.360 nan 0.000 0.468 40 F N 0.179 119.930 119.950 -0.331 0.000 2.333 40 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 40 F C 0.941 176.685 175.800 -0.093 0.000 1.083 40 F CA 0.368 58.207 58.000 -0.268 0.000 1.395 40 F CB -0.653 38.178 39.000 -0.283 0.000 1.056 40 F HN -0.009 nan 8.300 nan 0.000 0.529 41 H N 2.585 121.313 119.070 -0.570 0.000 3.125 41 H HA 0.002 4.558 4.556 -0.000 0.000 0.310 41 H C 0.196 175.498 175.328 -0.044 0.000 0.980 41 H CA 0.556 56.406 56.048 -0.331 0.000 1.422 41 H CB -0.626 28.893 29.762 -0.404 0.000 1.432 41 H HN 0.447 nan 8.280 nan 0.000 0.577 42 N N 2.234 120.998 118.700 0.107 0.000 2.610 42 N HA -0.203 4.537 4.740 -0.000 0.000 0.271 42 N C -1.165 174.307 175.510 -0.062 0.000 1.146 42 N CA 0.360 53.423 53.050 0.022 0.000 0.711 42 N CB -0.972 37.491 38.487 -0.040 0.000 0.883 42 N HN 0.690 nan 8.380 nan 0.000 0.548 43 H N -0.635 118.455 119.070 0.035 0.000 3.086 43 H HA 0.214 4.770 4.556 -0.000 0.000 0.353 43 H C -0.871 174.477 175.328 0.033 0.000 1.134 43 H CA -0.710 55.352 56.048 0.024 0.000 1.248 43 H CB 1.208 30.985 29.762 0.023 0.000 1.878 43 H HN 0.166 nan 8.280 nan 0.000 0.527 44 E N 4.656 124.946 120.200 0.150 0.000 2.376 44 E HA 0.066 4.416 4.350 -0.000 0.000 0.266 44 E C -1.962 174.692 176.600 0.091 0.000 1.009 44 E CA -1.565 54.891 56.400 0.093 0.000 0.902 44 E CB 0.516 30.251 29.700 0.059 0.000 0.972 44 E HN 0.357 nan 8.360 nan 0.000 0.439 45 P HA -0.065 nan 4.420 nan 0.000 0.267 45 P C -0.263 177.048 177.300 0.018 0.000 1.201 45 P CA 0.203 63.325 63.100 0.036 0.000 0.775 45 P CB 0.580 32.294 31.700 0.024 0.000 0.854 46 L N 1.260 122.481 121.223 -0.003 0.000 2.490 46 L HA 0.443 4.782 4.340 -0.000 0.000 0.274 46 L C 1.310 178.177 176.870 -0.004 0.000 1.201 46 L CA 0.867 55.701 54.840 -0.010 0.000 0.869 46 L CB -0.479 41.564 42.059 -0.027 0.000 1.123 46 L HN 0.821 nan 8.230 nan 0.000 0.484 47 G N 2.659 111.459 108.800 0.000 0.000 2.347 47 G HA2 0.049 4.009 3.960 -0.000 0.000 0.321 47 G HA3 0.049 4.009 3.960 -0.000 0.000 0.321 47 G C -1.691 173.215 174.900 0.010 0.000 1.412 47 G CA -0.989 44.114 45.100 0.004 0.000 0.990 47 G HN 0.442 nan 8.290 nan 0.000 0.637 48 K N -0.300 120.108 120.400 0.013 0.000 2.164 48 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 48 K C -0.516 176.100 176.600 0.026 0.000 0.951 48 K CA -0.701 55.598 56.287 0.020 0.000 0.844 48 K CB 1.994 34.508 32.500 0.023 0.000 1.099 48 K HN 0.598 nan 8.250 nan 0.000 0.435 49 S N 1.312 117.030 115.700 0.032 0.000 2.619 49 S HA 0.645 5.115 4.470 -0.000 0.000 0.280 49 S C -0.192 174.441 174.600 0.055 0.000 1.150 49 S CA 0.297 58.520 58.200 0.039 0.000 0.978 49 S CB 0.929 64.145 63.200 0.027 0.000 1.041 49 S HN 0.961 nan 8.310 nan 0.000 0.485 50 G N 3.421 112.275 108.800 0.091 0.000 2.697 50 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.240 50 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.240 50 G C -0.568 174.470 174.900 0.230 0.000 1.346 50 G CA 0.343 45.538 45.100 0.159 0.000 0.887 50 G HN 1.939 nan 8.290 nan 0.000 0.569 51 F N -2.132 117.819 119.950 0.002 0.000 2.664 51 F HA 0.911 5.438 4.527 -0.000 0.000 0.317 51 F C -0.528 175.273 175.800 0.002 0.000 1.108 51 F CA -1.442 56.559 58.000 0.002 0.000 0.957 51 F CB 1.573 40.575 39.000 0.002 0.000 1.365 51 F HN 0.588 nan 8.300 nan 0.000 0.475 52 K N 1.571 121.880 120.400 -0.152 0.000 2.371 52 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 52 K C -1.116 175.450 176.600 -0.056 0.000 0.934 52 K CA -0.989 55.155 56.287 -0.239 0.000 0.798 52 K CB 2.713 35.156 32.500 -0.095 0.000 1.204 52 K HN 0.630 nan 8.250 nan 0.000 0.427 53 R N 2.059 122.498 120.500 -0.102 0.000 2.500 53 R HA 0.307 4.647 4.340 -0.000 0.000 0.277 53 R C -2.226 174.087 176.300 0.022 0.000 1.026 53 R CA -1.890 54.238 56.100 0.047 0.000 1.058 53 R CB 0.436 30.763 30.300 0.046 0.000 1.078 53 R HN 0.405 nan 8.270 nan 0.000 0.509 54 P HA -0.070 nan 4.420 nan 0.000 0.264 54 P C -0.325 176.982 177.300 0.011 0.000 1.193 54 P CA 0.286 63.401 63.100 0.025 0.000 0.763 54 P CB 0.704 32.423 31.700 0.031 0.000 0.810 55 Q N 2.515 122.316 119.800 0.002 0.000 2.152 55 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 55 Q C 1.753 177.753 176.000 0.000 0.000 0.985 55 Q CA 1.923 57.723 55.803 -0.005 0.000 0.863 55 Q CB -0.319 28.414 28.738 -0.008 0.000 0.904 55 Q HN 0.614 nan 8.270 nan 0.000 0.422 56 K N -0.265 120.138 120.400 0.006 0.000 2.555 56 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 56 K C 1.045 177.653 176.600 0.014 0.000 1.032 56 K CA 0.686 56.978 56.287 0.008 0.000 1.004 56 K CB 0.405 32.910 32.500 0.009 0.000 0.804 56 K HN -0.009 nan 8.250 nan 0.000 0.496 57 V N 1.094 121.018 119.914 0.017 0.000 3.578 57 V HA 0.040 4.160 4.120 -0.000 0.000 0.290 57 V C 0.179 176.287 176.094 0.024 0.000 1.376 57 V CA -0.042 62.272 62.300 0.024 0.000 1.083 57 V CB -0.220 31.622 31.823 0.031 0.000 0.911 57 V HN 0.295 nan 8.190 nan 0.000 0.433 58 Q N 1.100 120.908 119.800 0.014 0.000 2.278 58 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 58 Q C -0.465 175.543 176.000 0.013 0.000 0.928 58 Q CA -0.100 55.708 55.803 0.008 0.000 0.932 58 Q CB 1.709 30.440 28.738 -0.011 0.000 1.221 58 Q HN 0.534 nan 8.270 nan 0.000 0.434 59 E N 1.807 122.024 120.200 0.028 0.000 2.277 59 E HA 0.205 4.555 4.350 -0.000 0.000 0.274 59 E C -0.768 175.822 176.600 -0.017 0.000 1.022 59 E CA -0.399 56.026 56.400 0.042 0.000 0.853 59 E CB 1.397 31.177 29.700 0.132 0.000 1.086 59 E HN 0.414 nan 8.360 nan 0.000 0.397 60 E N 1.741 121.897 120.200 -0.072 0.000 2.235 60 E HA 0.416 4.766 4.350 -0.000 0.000 0.252 60 E C -1.541 174.882 176.600 -0.295 0.000 0.886 60 E CA -0.625 55.690 56.400 -0.142 0.000 0.767 60 E CB 1.077 30.718 29.700 -0.099 0.000 1.205 60 E HN 0.571 nan 8.360 nan 0.000 0.421 61 A N 3.096 125.645 122.820 -0.452 0.000 2.327 61 A HA 0.670 4.990 4.320 -0.000 0.000 0.283 61 A C -0.098 177.253 177.584 -0.387 0.000 1.127 61 A CA -0.131 51.458 52.037 -0.746 0.000 0.810 61 A CB 1.043 19.443 19.000 -0.999 0.000 1.066 61 A HN 0.642 nan 8.150 nan 0.000 0.492 62 A N 2.613 125.233 122.820 -0.333 0.000 2.294 62 A HA 0.581 4.901 4.320 -0.000 0.000 0.316 62 A C 0.676 178.165 177.584 -0.157 0.000 1.359 62 A CA 0.150 52.075 52.037 -0.186 0.000 0.956 62 A CB -0.562 18.356 19.000 -0.137 0.000 1.155 62 A HN 1.315 nan 8.150 nan 0.000 0.544 63 T N 0.266 114.746 114.554 -0.123 0.000 2.918 63 T HA 0.723 5.073 4.350 -0.000 0.000 0.283 63 T C -0.140 174.521 174.700 -0.064 0.000 1.001 63 T CA -0.641 61.406 62.100 -0.089 0.000 1.041 63 T CB 1.123 69.950 68.868 -0.070 0.000 1.028 63 T HN 0.900 nan 8.240 nan 0.000 0.511 64 I N 0.668 121.209 120.570 -0.048 0.000 2.710 64 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 64 I C -1.692 174.419 176.117 -0.011 0.000 1.318 64 I CA -0.800 60.481 61.300 -0.031 0.000 1.045 64 I CB 2.050 40.030 38.000 -0.033 0.000 1.307 64 I HN 0.674 nan 8.210 nan 0.000 0.424 65 D N 5.970 126.368 120.400 -0.003 0.000 2.264 65 D HA 0.179 4.819 4.640 -0.000 0.000 0.249 65 D C 1.387 177.699 176.300 0.020 0.000 1.070 65 D CA -0.154 53.854 54.000 0.012 0.000 0.912 65 D CB 2.365 43.170 40.800 0.009 0.000 1.193 65 D HN 0.467 nan 8.370 nan 0.000 0.427 66 V N 1.837 121.774 119.914 0.038 0.000 2.392 66 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 66 V C 2.289 178.398 176.094 0.025 0.000 1.059 66 V CA 1.774 64.100 62.300 0.043 0.000 1.051 66 V CB -0.729 31.130 31.823 0.059 0.000 0.658 66 V HN 0.608 nan 8.190 nan 0.000 0.455 67 R N 0.914 121.427 120.500 0.021 0.000 2.117 67 R HA -0.277 4.063 4.340 -0.000 0.000 0.243 67 R C 2.410 178.711 176.300 0.001 0.000 1.143 67 R CA 2.309 58.418 56.100 0.015 0.000 0.968 67 R CB -0.464 29.844 30.300 0.013 0.000 0.863 67 R HN 0.792 nan 8.270 nan 0.000 0.444 68 E N 0.373 120.570 120.200 -0.005 0.000 2.047 68 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 68 E C 2.050 178.630 176.600 -0.033 0.000 0.987 68 E CA 1.505 57.895 56.400 -0.018 0.000 0.799 68 E CB -0.081 29.608 29.700 -0.017 0.000 0.752 68 E HN 0.492 nan 8.360 nan 0.000 0.449 69 I N 0.950 121.502 120.570 -0.030 0.000 2.163 69 I HA -0.231 3.939 4.170 -0.000 0.000 0.240 69 I C 2.334 178.393 176.117 -0.097 0.000 1.081 69 I CA 1.547 62.814 61.300 -0.054 0.000 1.353 69 I CB -0.389 37.596 38.000 -0.026 0.000 1.054 69 I HN 0.145 nan 8.210 nan 0.000 0.407 70 D N 1.001 121.364 120.400 -0.061 0.000 2.123 70 D HA -0.218 4.422 4.640 -0.000 0.000 0.196 70 D C 2.045 178.295 176.300 -0.084 0.000 0.992 70 D CA 1.339 55.299 54.000 -0.068 0.000 0.833 70 D CB 0.046 40.871 40.800 0.043 0.000 0.954 70 D HN 0.314 nan 8.370 nan 0.000 0.455 71 E N -0.725 119.449 120.200 -0.043 0.000 2.338 71 E HA -0.062 4.288 4.350 -0.000 0.000 0.197 71 E C 0.348 176.902 176.600 -0.076 0.000 1.007 71 E CA 0.458 56.840 56.400 -0.031 0.000 0.849 71 E CB 0.084 29.775 29.700 -0.015 0.000 0.774 71 E HN 0.323 nan 8.360 nan 0.000 0.506 72 N N 0.407 119.034 118.700 -0.123 0.000 2.467 72 N HA 0.019 4.759 4.740 -0.000 0.000 0.278 72 N C 1.169 176.534 175.510 -0.242 0.000 1.306 72 N CA 0.138 53.103 53.050 -0.142 0.000 0.905 72 N CB 1.188 39.617 38.487 -0.098 0.000 1.236 72 N HN 0.035 nan 8.380 nan 0.000 0.509 73 V N -1.265 118.409 119.914 -0.400 0.000 2.283 73 V HA -0.136 3.984 4.120 -0.000 0.000 0.243 73 V C 2.533 178.257 176.094 -0.617 0.000 1.039 73 V CA 2.056 63.930 62.300 -0.710 0.000 1.016 73 V CB -1.535 29.533 31.823 -1.259 0.000 0.650 73 V HN 0.312 nan 8.190 nan 0.000 0.449 74 T N -0.637 113.690 114.554 -0.377 0.000 2.867 74 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 74 T C 1.927 176.584 174.700 -0.072 0.000 1.057 74 T CA 1.792 63.819 62.100 -0.120 0.000 1.136 74 T CB -0.710 68.155 68.868 -0.006 0.000 0.874 74 T HN 0.474 nan 8.240 nan 0.000 0.466 75 L N 0.080 121.244 121.223 -0.098 0.000 2.093 75 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 75 L C 1.633 178.468 176.870 -0.059 0.000 1.085 75 L CA 0.766 55.569 54.840 -0.060 0.000 0.755 75 L CB -0.593 41.429 42.059 -0.060 0.000 0.904 75 L HN 0.246 nan 8.230 nan 0.000 0.435 76 L N 0.992 122.155 121.223 -0.100 0.000 2.672 76 L HA 0.143 4.483 4.340 -0.000 0.000 0.238 76 L C 1.707 178.556 176.870 -0.035 0.000 1.392 76 L CA -0.477 54.317 54.840 -0.075 0.000 1.238 76 L CB -0.035 41.959 42.059 -0.109 0.000 1.548 76 L HN 0.116 nan 8.230 nan 0.000 0.423 77 A N 0.722 123.543 122.820 0.003 0.000 2.066 77 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 77 A C 2.282 179.894 177.584 0.047 0.000 1.157 77 A CA 1.202 53.270 52.037 0.052 0.000 0.670 77 A CB -0.051 18.978 19.000 0.049 0.000 0.804 77 A HN 0.572 nan 8.150 nan 0.000 0.453 78 A N -0.479 122.355 122.820 0.024 0.000 2.239 78 A HA 0.213 4.532 4.320 -0.000 0.000 0.209 78 A C -0.253 177.347 177.584 0.027 0.000 1.171 78 A CA 0.588 52.637 52.037 0.021 0.000 0.768 78 A CB -0.333 18.672 19.000 0.009 0.000 0.790 78 A HN 0.464 nan 8.150 nan 0.000 0.478 79 D N -0.108 120.315 120.400 0.039 0.000 2.646 79 D HA 0.420 5.060 4.640 -0.000 0.000 0.245 79 D C -1.209 175.146 176.300 0.091 0.000 1.099 79 D CA -0.581 53.448 54.000 0.049 0.000 0.849 79 D CB 0.966 41.784 40.800 0.030 0.000 1.448 79 D HN 0.002 nan 8.370 nan 0.000 0.489 80 D N 0.443 120.890 120.400 0.079 0.000 3.587 80 D HA -0.059 4.581 4.640 -0.000 0.000 0.190 80 D C -0.277 176.103 176.300 0.134 0.000 1.039 80 D CA 0.759 54.810 54.000 0.085 0.000 0.710 80 D CB 0.353 41.193 40.800 0.066 0.000 1.146 80 D HN -0.017 nan 8.370 nan 0.000 0.552 81 V N 2.358 122.315 119.914 0.070 0.000 2.260 81 V HA 0.469 4.589 4.120 -0.000 0.000 0.262 81 V C 0.935 176.970 176.094 -0.098 0.000 1.163 81 V CA -0.555 61.732 62.300 -0.021 0.000 1.194 81 V CB 0.325 32.117 31.823 -0.052 0.000 1.339 81 V HN 0.681 nan 8.190 nan 0.000 0.492 82 A N 2.641 125.426 122.820 -0.059 0.000 2.267 82 A HA 0.451 4.771 4.320 -0.000 0.000 0.276 82 A C 0.881 178.399 177.584 -0.109 0.000 1.336 82 A CA -0.150 51.852 52.037 -0.057 0.000 0.815 82 A CB 0.132 19.124 19.000 -0.013 0.000 1.256 82 A HN 0.849 nan 8.150 nan 0.000 0.512 90 R N 3.298 123.926 120.500 0.213 0.000 2.437 90 R HA 0.847 5.187 4.340 -0.000 0.000 0.310 90 R C -2.155 174.212 176.300 0.110 0.000 0.955 90 R CA -0.649 55.526 56.100 0.126 0.000 0.851 90 R CB 2.139 32.487 30.300 0.080 0.000 1.161 90 R HN 0.512 nan 8.270 nan 0.000 0.446 91 V N 4.064 124.030 119.914 0.087 0.000 2.623 91 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 91 V C -1.506 174.628 176.094 0.067 0.000 1.054 91 V CA -0.774 61.563 62.300 0.062 0.000 0.882 91 V CB 2.065 33.905 31.823 0.029 0.000 1.002 91 V HN 0.844 nan 8.190 nan 0.000 0.424 92 D N 4.810 125.242 120.400 0.053 0.000 2.365 92 D HA 0.266 4.906 4.640 -0.000 0.000 0.237 92 D C 1.029 177.351 176.300 0.037 0.000 1.190 92 D CA 0.015 54.047 54.000 0.054 0.000 0.867 92 D CB 1.708 42.532 40.800 0.042 0.000 1.050 92 D HN 0.307 nan 8.370 nan 0.000 0.491 93 V N 5.032 124.971 119.914 0.042 0.000 2.453 93 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 93 V C 2.385 178.475 176.094 -0.006 0.000 1.068 93 V CA 1.641 63.948 62.300 0.012 0.000 1.070 93 V CB -0.571 31.250 31.823 -0.003 0.000 0.664 93 V HN 0.599 nan 8.190 nan 0.000 0.461 94 R N 0.167 120.666 120.500 -0.002 0.000 2.200 94 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 94 R C 1.715 178.012 176.300 -0.005 0.000 1.127 94 R CA 1.523 57.620 56.100 -0.006 0.000 0.989 94 R CB -0.281 30.021 30.300 0.004 0.000 0.869 94 R HN 0.580 nan 8.270 nan 0.000 0.459 95 D N -0.729 119.671 120.400 -0.000 0.000 2.346 95 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 95 D C 1.743 178.038 176.300 -0.009 0.000 1.001 95 D CA 0.543 54.541 54.000 -0.002 0.000 0.871 95 D CB 0.297 41.099 40.800 0.004 0.000 0.943 95 D HN 0.020 nan 8.370 nan 0.000 0.518 96 V N 0.706 120.613 119.914 -0.012 0.000 2.300 96 V HA -0.050 4.070 4.120 -0.000 0.000 0.241 96 V C 1.230 177.310 176.094 -0.024 0.000 1.034 96 V CA 0.441 62.730 62.300 -0.020 0.000 1.021 96 V CB -0.224 31.585 31.823 -0.022 0.000 0.662 96 V HN -0.058 nan 8.190 nan 0.000 0.458 97 V N 1.919 121.817 119.914 -0.027 0.000 2.617 97 V HA -0.039 4.081 4.120 -0.000 0.000 0.304 97 V C 0.435 176.510 176.094 -0.031 0.000 1.040 97 V CA 0.196 62.476 62.300 -0.034 0.000 1.149 97 V CB -0.344 31.453 31.823 -0.044 0.000 0.914 97 V HN 0.526 nan 8.190 nan 0.000 0.487 98 E N 3.431 123.612 120.200 -0.032 0.000 2.343 98 E HA 0.341 4.691 4.350 -0.000 0.000 0.269 98 E C 0.016 176.595 176.600 -0.034 0.000 1.047 98 E CA -0.395 55.988 56.400 -0.029 0.000 0.874 98 E CB 0.389 30.073 29.700 -0.027 0.000 1.033 98 E HN 0.766 nan 8.360 nan 0.000 0.409 99 E N 0.083 120.265 120.200 -0.030 0.000 2.257 99 E HA -0.245 4.105 4.350 -0.000 0.000 0.217 99 E C -0.369 176.207 176.600 -0.041 0.000 1.248 99 E CA 0.400 56.780 56.400 -0.034 0.000 0.691 99 E CB -1.380 28.297 29.700 -0.038 0.000 1.185 99 E HN 0.555 nan 8.360 nan 0.000 0.377 100 A N 0.305 123.104 122.820 -0.034 0.000 2.465 100 A HA 0.089 4.409 4.320 -0.000 0.000 0.255 100 A C 1.140 178.709 177.584 -0.025 0.000 1.274 100 A CA 0.029 52.045 52.037 -0.035 0.000 0.920 100 A CB 0.390 19.372 19.000 -0.029 0.000 1.033 100 A HN 0.297 nan 8.150 nan 0.000 0.516 101 D N 0.391 120.777 120.400 -0.022 0.000 2.431 101 D HA -0.076 4.564 4.640 -0.000 0.000 0.235 101 D C 0.546 176.836 176.300 -0.016 0.000 0.980 101 D CA 0.883 54.875 54.000 -0.014 0.000 0.912 101 D CB -0.306 40.488 40.800 -0.011 0.000 1.056 101 D HN 0.612 nan 8.370 nan 0.000 0.494 102 D N 1.434 121.820 120.400 -0.023 0.000 2.363 102 D HA 0.078 4.718 4.640 -0.000 0.000 0.226 102 D C 0.548 176.826 176.300 -0.037 0.000 1.020 102 D CA 0.039 54.024 54.000 -0.025 0.000 0.892 102 D CB 0.347 41.131 40.800 -0.026 0.000 0.900 102 D HN -0.028 nan 8.370 nan 0.000 0.531 103 A N 0.626 123.417 122.820 -0.048 0.000 2.303 103 A HA 0.160 4.480 4.320 -0.000 0.000 0.317 103 A C 0.803 178.353 177.584 -0.055 0.000 1.149 103 A CA -0.621 51.367 52.037 -0.081 0.000 0.822 103 A CB 1.147 20.076 19.000 -0.119 0.000 1.131 103 A HN -0.135 nan 8.150 nan 0.000 0.493 104 D N -0.454 119.906 120.400 -0.066 0.000 2.263 104 D HA 0.018 4.658 4.640 -0.000 0.000 0.208 104 D C -0.383 176.041 176.300 0.206 0.000 0.971 104 D CA 2.106 56.141 54.000 0.060 0.000 0.867 104 D CB 0.007 40.879 40.800 0.120 0.000 0.929 104 D HN 0.643 nan 8.370 nan 0.000 0.492 105 Y N -4.223 116.056 120.300 -0.036 0.000 2.889 105 Y HA 0.328 4.877 4.550 -0.000 0.000 0.379 105 Y C -1.731 174.130 175.900 -0.064 0.000 1.179 105 Y CA -1.315 56.756 58.100 -0.047 0.000 1.178 105 Y CB 0.720 39.150 38.460 -0.049 0.000 1.460 105 Y HN -0.380 nan 8.280 nan 0.000 0.472 106 V N 2.387 122.368 119.914 0.111 0.000 2.384 106 V HA 0.515 4.635 4.120 -0.000 0.000 0.287 106 V C -0.480 175.610 176.094 -0.007 0.000 1.020 106 V CA -0.722 61.564 62.300 -0.023 0.000 0.850 106 V CB 1.311 33.106 31.823 -0.045 0.000 0.987 106 V HN 0.710 nan 8.190 nan 0.000 0.436 107 K N 3.871 124.230 120.400 -0.068 0.000 2.292 107 K HA 0.706 5.025 4.320 -0.000 0.000 0.257 107 K C -1.434 175.078 176.600 -0.146 0.000 0.940 107 K CA -0.570 55.661 56.287 -0.094 0.000 0.811 107 K CB 2.133 34.657 32.500 0.040 0.000 1.120 107 K HN 0.455 nan 8.250 nan 0.000 0.428 108 V N 6.097 125.867 119.914 -0.240 0.000 2.383 108 V HA 0.304 4.424 4.120 -0.000 0.000 0.275 108 V C 0.001 176.106 176.094 0.019 0.000 1.036 108 V CA -0.701 61.542 62.300 -0.095 0.000 0.889 108 V CB 0.912 32.714 31.823 -0.035 0.000 0.985 108 V HN 0.700 nan 8.190 nan 0.000 0.459 109 L N 3.624 124.863 121.223 0.026 0.000 2.360 109 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 109 L C 1.111 178.017 176.870 0.060 0.000 1.057 109 L CA -0.416 54.450 54.840 0.044 0.000 0.803 109 L CB 1.310 43.380 42.059 0.019 0.000 1.207 109 L HN 0.725 nan 8.230 nan 0.000 0.445 110 G N 1.296 110.133 108.800 0.062 0.000 4.198 110 G HA2 0.505 4.465 3.960 -0.000 0.000 0.282 110 G HA3 0.505 4.465 3.960 -0.000 0.000 0.282 110 G C -0.106 174.817 174.900 0.039 0.000 1.262 110 G CA -0.113 45.021 45.100 0.058 0.000 1.473 110 G HN 0.622 nan 8.290 nan 0.000 0.624 111 A N 0.553 123.391 122.820 0.031 0.000 2.276 111 A HA 0.938 5.258 4.320 -0.000 0.000 0.316 111 A C 0.837 178.434 177.584 0.021 0.000 1.229 111 A CA 0.283 52.333 52.037 0.022 0.000 0.851 111 A CB 0.658 19.667 19.000 0.015 0.000 1.165 111 A HN 1.975 nan 8.150 nan 0.000 0.513 112 G N 1.596 110.408 108.800 0.020 0.000 2.526 112 G HA2 0.018 3.978 3.960 -0.000 0.000 0.250 112 G HA3 0.018 3.978 3.960 -0.000 0.000 0.250 112 G C -0.584 174.331 174.900 0.024 0.000 1.289 112 G CA -0.264 44.848 45.100 0.019 0.000 0.947 112 G HN 0.971 nan 8.290 nan 0.000 0.517 113 Q N -1.626 118.189 119.800 0.026 0.000 2.252 113 Q HA 0.723 5.062 4.340 -0.000 0.000 0.256 113 Q C -0.457 175.569 176.000 0.044 0.000 1.020 113 Q CA -0.856 54.965 55.803 0.030 0.000 0.913 113 Q CB 2.429 31.181 28.738 0.024 0.000 1.286 113 Q HN 0.942 nan 8.270 nan 0.000 0.480 114 V N 0.865 120.809 119.914 0.050 0.000 2.501 114 V HA 0.314 4.434 4.120 -0.000 0.000 0.277 114 V C -0.280 175.858 176.094 0.073 0.000 1.004 114 V CA -0.663 61.685 62.300 0.080 0.000 0.862 114 V CB 0.960 32.826 31.823 0.072 0.000 1.035 114 V HN 0.691 nan 8.190 nan 0.000 0.448 115 R N 1.823 122.372 120.500 0.081 0.000 2.363 115 R HA 0.348 4.688 4.340 -0.000 0.000 0.236 115 R C 0.120 176.259 176.300 -0.267 0.000 0.966 115 R CA 0.157 56.212 56.100 -0.075 0.000 1.100 115 R CB 0.002 30.226 30.300 -0.126 0.000 1.125 115 R HN 0.723 nan 8.270 nan 0.000 0.514 116 H N 0.078 119.181 119.070 0.054 0.000 2.960 116 H HA 0.145 4.701 4.556 -0.000 0.000 0.338 116 H C -0.702 174.680 175.328 0.091 0.000 1.261 116 H CA -0.990 55.117 56.048 0.099 0.000 1.136 116 H CB 1.722 31.569 29.762 0.143 0.000 1.875 116 H HN 0.153 nan 8.280 nan 0.000 0.550 117 E N 2.095 122.451 120.200 0.260 0.000 2.055 117 E HA 0.473 4.823 4.350 -0.000 0.000 0.274 117 E C -0.876 175.838 176.600 0.189 0.000 0.949 117 E CA -0.486 56.010 56.400 0.159 0.000 0.775 117 E CB 0.890 30.648 29.700 0.097 0.000 1.097 117 E HN 0.265 nan 8.360 nan 0.000 0.404 118 L N 2.302 123.610 121.223 0.141 0.000 2.330 118 L HA 0.509 4.849 4.340 -0.000 0.000 0.271 118 L C -0.127 176.789 176.870 0.077 0.000 1.013 118 L CA -1.096 53.821 54.840 0.129 0.000 0.816 118 L CB 2.115 44.232 42.059 0.097 0.000 1.287 118 L HN 0.465 nan 8.230 nan 0.000 0.435 119 T N 3.294 117.897 114.554 0.080 0.000 2.963 119 T HA 0.503 4.853 4.350 -0.000 0.000 0.343 119 T C -0.185 174.555 174.700 0.067 0.000 1.146 119 T CA -0.370 61.759 62.100 0.047 0.000 1.016 119 T CB 0.264 69.160 68.868 0.046 0.000 1.046 119 T HN 0.262 nan 8.240 nan 0.000 0.496 120 L N 4.010 125.271 121.223 0.063 0.000 2.312 120 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 120 L C -0.130 176.888 176.870 0.248 0.000 1.070 120 L CA -0.843 54.095 54.840 0.163 0.000 0.805 120 L CB 1.167 43.387 42.059 0.269 0.000 1.174 120 L HN 0.488 nan 8.230 nan 0.000 0.434 121 I N 3.084 123.810 120.570 0.259 0.000 2.411 121 I HA 0.670 4.840 4.170 -0.000 0.000 0.284 121 I C -0.138 176.105 176.117 0.210 0.000 1.012 121 I CA -0.161 61.292 61.300 0.255 0.000 1.119 121 I CB 1.641 39.720 38.000 0.131 0.000 1.261 121 I HN 0.708 nan 8.210 nan 0.000 0.448 122 A N 4.431 127.381 122.820 0.216 0.000 2.602 122 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 122 A C -0.178 177.320 177.584 -0.143 0.000 1.114 122 A CA -0.606 51.348 52.037 -0.138 0.000 0.683 122 A CB 1.346 20.011 19.000 -0.558 0.000 1.281 122 A HN 0.632 nan 8.150 nan 0.000 0.416 123 D N 0.018 120.334 120.400 -0.140 0.000 2.317 123 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 123 D C -0.523 175.692 176.300 -0.142 0.000 0.966 123 D CA 1.510 55.462 54.000 -0.080 0.000 0.876 123 D CB 0.436 41.231 40.800 -0.007 0.000 0.927 123 D HN 0.497 nan 8.370 nan 0.000 0.519 124 D N -1.432 118.785 120.400 -0.305 0.000 2.706 124 D HA 0.302 4.941 4.640 -0.000 0.000 0.225 124 D C -1.664 174.317 176.300 -0.532 0.000 1.241 124 D CA -0.520 53.342 54.000 -0.231 0.000 0.784 124 D CB 1.219 41.989 40.800 -0.049 0.000 1.521 124 D HN -0.278 nan 8.370 nan 0.000 0.461 125 F N 0.437 120.412 119.950 0.042 0.000 2.599 125 F HA 0.472 4.999 4.527 -0.000 0.000 0.311 125 F C 0.742 176.562 175.800 0.033 0.000 1.076 125 F CA -0.790 57.232 58.000 0.037 0.000 0.937 125 F CB 1.999 41.014 39.000 0.026 0.000 1.282 125 F HN 0.183 nan 8.300 nan 0.000 0.460 126 S N -0.267 115.562 115.700 0.214 0.000 2.652 126 S HA 0.235 4.705 4.470 -0.000 0.000 0.270 126 S C 0.893 175.565 174.600 0.121 0.000 1.243 126 S CA -0.528 57.750 58.200 0.130 0.000 0.999 126 S CB 1.528 64.782 63.200 0.090 0.000 0.973 126 S HN 0.862 nan 8.310 nan 0.000 0.544 127 E N 1.326 121.573 120.200 0.079 0.000 2.110 127 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 127 E C 1.866 178.495 176.600 0.048 0.000 0.988 127 E CA 1.272 57.705 56.400 0.056 0.000 0.804 127 E CB -0.874 28.850 29.700 0.040 0.000 0.745 127 E HN 0.914 nan 8.360 nan 0.000 0.458 128 G N 0.299 109.130 108.800 0.052 0.000 2.448 128 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 128 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 128 G C 1.578 176.510 174.900 0.054 0.000 1.135 128 G CA 0.636 45.762 45.100 0.044 0.000 0.784 128 G HN 0.375 nan 8.290 nan 0.000 0.543 129 A N 0.798 123.670 122.820 0.085 0.000 1.898 129 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 129 A C 2.406 180.031 177.584 0.068 0.000 1.181 129 A CA 1.367 53.473 52.037 0.115 0.000 0.620 129 A CB -0.315 18.816 19.000 0.219 0.000 0.819 129 A HN 0.318 nan 8.150 nan 0.000 0.442 130 R N -0.391 120.131 120.500 0.036 0.000 2.061 130 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 130 R C 2.204 178.488 176.300 -0.027 0.000 1.140 130 R CA 1.599 57.670 56.100 -0.048 0.000 0.940 130 R CB -0.447 29.821 30.300 -0.052 0.000 0.839 130 R HN 0.669 nan 8.270 nan 0.000 0.429 131 E N 0.721 120.919 120.200 -0.003 0.000 2.086 131 E HA -0.268 4.082 4.350 -0.000 0.000 0.205 131 E C 2.008 178.610 176.600 0.003 0.000 1.027 131 E CA 1.707 58.107 56.400 -0.000 0.000 0.830 131 E CB -0.075 29.631 29.700 0.009 0.000 0.751 131 E HN 0.303 nan 8.360 nan 0.000 0.456 132 K N 0.344 120.753 120.400 0.014 0.000 2.057 132 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 132 K C 2.274 178.885 176.600 0.018 0.000 1.049 132 K CA 1.308 57.607 56.287 0.020 0.000 0.931 132 K CB -0.153 32.365 32.500 0.031 0.000 0.714 132 K HN 0.006 nan 8.250 nan 0.000 0.440 133 V N 1.891 121.812 119.914 0.012 0.000 2.270 133 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 133 V C 2.033 178.125 176.094 -0.004 0.000 1.043 133 V CA 1.782 64.086 62.300 0.007 0.000 1.014 133 V CB -0.439 31.374 31.823 -0.017 0.000 0.645 133 V HN 0.328 nan 8.190 nan 0.000 0.447 134 E N 0.494 120.680 120.200 -0.024 0.000 2.077 134 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 134 E C 2.248 178.844 176.600 -0.008 0.000 0.989 134 E CA 1.151 57.537 56.400 -0.023 0.000 0.800 134 E CB -0.503 29.175 29.700 -0.036 0.000 0.746 134 E HN 0.635 nan 8.360 nan 0.000 0.452 135 G N 0.680 109.478 108.800 -0.003 0.000 2.586 135 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.215 135 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.215 135 G C 1.110 176.014 174.900 0.006 0.000 1.128 135 G CA 0.658 45.758 45.100 0.001 0.000 0.774 135 G HN 0.283 nan 8.290 nan 0.000 0.543 136 A N -0.491 122.336 122.820 0.013 0.000 2.574 136 A HA 0.562 4.882 4.320 -0.000 0.000 0.283 136 A C 1.576 179.175 177.584 0.025 0.000 1.270 136 A CA 0.783 52.832 52.037 0.021 0.000 0.945 136 A CB -0.328 18.694 19.000 0.036 0.000 1.127 136 A HN 1.425 nan 8.150 nan 0.000 0.522 137 G N -1.030 107.778 108.800 0.014 0.000 2.176 137 G HA2 0.011 3.971 3.960 -0.000 0.000 0.252 137 G HA3 0.011 3.971 3.960 -0.000 0.000 0.252 137 G C 0.584 175.494 174.900 0.017 0.000 1.024 137 G CA 0.417 45.525 45.100 0.012 0.000 0.755 137 G HN 1.416 nan 8.290 nan 0.000 0.507 138 G N -0.989 107.819 108.800 0.013 0.000 2.597 138 G HA2 0.928 4.888 3.960 -0.000 0.000 0.317 138 G HA3 0.928 4.888 3.960 -0.000 0.000 0.317 138 G C -0.002 174.886 174.900 -0.020 0.000 1.230 138 G CA 0.413 45.520 45.100 0.011 0.000 0.996 138 G HN 1.612 nan 8.290 nan 0.000 0.490 139 S N -1.954 113.726 115.700 -0.032 0.000 2.599 139 S HA 0.732 5.202 4.470 -0.000 0.000 0.287 139 S C -1.354 173.171 174.600 -0.125 0.000 1.105 139 S CA -0.781 57.378 58.200 -0.068 0.000 0.899 139 S CB 2.145 65.318 63.200 -0.044 0.000 1.100 139 S HN 0.697 nan 8.310 nan 0.000 0.482 140 V N 1.554 121.340 119.914 -0.213 0.000 2.444 140 V HA 0.486 4.606 4.120 -0.000 0.000 0.294 140 V C -0.817 175.103 176.094 -0.289 0.000 1.022 140 V CA -0.451 61.598 62.300 -0.418 0.000 0.850 140 V CB 1.591 32.923 31.823 -0.818 0.000 0.992 140 V HN 1.007 nan 8.190 nan 0.000 0.426 141 E N 4.177 124.294 120.200 -0.137 0.000 2.145 141 E HA 0.405 4.755 4.350 -0.000 0.000 0.270 141 E C -1.150 175.565 176.600 0.192 0.000 0.906 141 E CA -0.842 55.571 56.400 0.021 0.000 0.761 141 E CB 2.244 31.972 29.700 0.048 0.000 1.116 141 E HN 0.375 nan 8.360 nan 0.000 0.408 142 L N 3.234 124.560 121.223 0.171 0.000 2.290 142 L HA 0.184 4.524 4.340 -0.000 0.000 0.284 142 L C 0.058 177.004 176.870 0.127 0.000 1.078 142 L CA 0.310 55.288 54.840 0.229 0.000 0.815 142 L CB 1.093 43.248 42.059 0.160 0.000 1.162 142 L HN 0.482 nan 8.230 nan 0.000 0.435 143 T N 3.353 117.972 114.554 0.109 0.000 2.795 143 T HA -0.009 4.341 4.350 -0.000 0.000 0.314 143 T C 0.980 175.702 174.700 0.036 0.000 1.069 143 T CA -0.354 61.782 62.100 0.061 0.000 1.071 143 T CB 0.359 69.252 68.868 0.042 0.000 0.988 143 T HN 0.575 nan 8.240 nan 0.000 0.543 144 D N 0.304 120.720 120.400 0.026 0.000 2.123 144 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 144 D C 2.076 178.379 176.300 0.005 0.000 0.992 144 D CA 0.918 54.927 54.000 0.015 0.000 0.833 144 D CB -0.090 40.718 40.800 0.013 0.000 0.954 144 D HN 0.411 nan 8.370 nan 0.000 0.455 145 L N 0.639 121.863 121.223 0.002 0.000 1.994 145 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 145 L C 2.239 179.088 176.870 -0.035 0.000 1.071 145 L CA 1.856 56.688 54.840 -0.012 0.000 0.745 145 L CB -0.630 41.427 42.059 -0.003 0.000 0.892 145 L HN 0.032 nan 8.230 nan 0.000 0.431 146 G N -0.630 108.152 108.800 -0.029 0.000 2.564 146 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 146 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 146 G C 0.693 175.574 174.900 -0.032 0.000 1.120 146 G CA 0.244 45.314 45.100 -0.049 0.000 0.752 146 G HN 0.568 nan 8.290 nan 0.000 0.558 147 E N 0.403 120.593 120.200 -0.017 0.000 2.676 147 E HA 0.132 4.482 4.350 -0.000 0.000 0.318 147 E C 0.633 177.217 176.600 -0.026 0.000 1.514 147 E CA -0.065 56.330 56.400 -0.010 0.000 1.667 147 E CB 0.074 29.774 29.700 -0.000 0.000 1.336 147 E HN 0.611 nan 8.360 nan 0.000 0.492 148 E N 0.375 120.548 120.200 -0.045 0.000 2.434 148 E HA 0.070 4.420 4.350 -0.000 0.000 0.207 148 E C 0.253 176.828 176.600 -0.042 0.000 0.929 148 E CA -0.196 56.171 56.400 -0.055 0.000 1.001 148 E CB 0.491 30.132 29.700 -0.099 0.000 1.016 148 E HN 0.084 nan 8.360 nan 0.000 0.502 149 R N 2.532 123.012 120.500 -0.033 0.000 2.808 149 R HA 0.059 4.399 4.340 -0.000 0.000 0.248 149 R C -0.002 176.293 176.300 -0.008 0.000 1.539 149 R CA 0.591 56.680 56.100 -0.017 0.000 1.071 149 R CB -0.323 29.977 30.300 -0.000 0.000 1.172 149 R HN 0.206 nan 8.270 nan 0.000 0.579 150 Q N 0.000 119.794 119.800 -0.010 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 150 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481