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 3ofb_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.614 175.510 0.174 0.000 1.280 3 N CA 0.000 53.092 53.050 0.069 0.000 0.885 3 N CB 0.000 38.495 38.487 0.014 0.000 1.341 4 Q N 2.477 122.379 119.800 0.170 0.000 2.395 4 Q HA 0.106 4.446 4.340 -0.000 0.000 0.271 4 Q C -0.681 175.597 176.000 0.463 0.000 1.026 4 Q CA 0.175 56.170 55.803 0.320 0.000 0.900 4 Q CB 0.815 29.663 28.738 0.185 0.000 1.266 4 Q HN 0.451 nan 8.270 nan 0.000 0.430 5 Y N 0.516 120.929 120.300 0.188 0.000 2.300 5 Y HA 0.309 4.859 4.550 0.000 0.000 0.328 5 Y C -0.466 175.568 175.900 0.224 0.000 1.270 5 Y CA -0.865 57.339 58.100 0.174 0.000 1.352 5 Y CB 0.813 39.347 38.460 0.123 0.000 1.286 5 Y HN 0.633 nan 8.280 nan 0.000 0.536 6 Y N 0.090 120.462 120.300 0.120 0.000 2.492 6 Y HA 0.668 5.218 4.550 -0.000 0.000 0.346 6 Y C -0.526 175.314 175.900 -0.100 0.000 0.997 6 Y CA -0.830 57.204 58.100 -0.110 0.000 1.025 6 Y CB 2.066 40.443 38.460 -0.137 0.000 1.263 6 Y HN 0.665 nan 8.280 nan 0.000 0.454 7 G N 1.998 110.187 108.800 -1.017 0.000 2.620 7 G HA2 0.469 4.429 3.960 -0.000 0.000 0.301 7 G HA3 0.469 4.429 3.960 -0.000 0.000 0.301 7 G C -1.633 172.582 174.900 -1.141 0.000 1.347 7 G CA -0.929 43.662 45.100 -0.848 0.000 0.971 7 G HN 0.496 nan 8.290 nan 0.000 0.488 8 T N 1.112 115.261 114.554 -0.675 0.000 2.762 8 T HA 0.555 4.905 4.350 -0.000 0.000 0.303 8 T C 0.696 175.316 174.700 -0.133 0.000 0.977 8 T CA -0.072 61.812 62.100 -0.360 0.000 0.961 8 T CB 1.159 69.957 68.868 -0.116 0.000 0.944 8 T HN 0.756 nan 8.240 nan 0.000 0.481 9 G N 2.799 111.558 108.800 -0.068 0.000 2.372 9 G HA2 0.652 4.612 3.960 -0.000 0.000 0.283 9 G HA3 0.652 4.612 3.960 -0.000 0.000 0.283 9 G C -0.464 174.522 174.900 0.143 0.000 1.177 9 G CA -0.565 44.587 45.100 0.087 0.000 0.842 9 G HN 0.626 nan 8.290 nan 0.000 0.503 10 R N 0.307 120.925 120.500 0.196 0.000 2.604 10 R HA 0.625 4.965 4.340 -0.000 0.000 0.261 10 R C -1.233 175.007 176.300 -0.101 0.000 1.080 10 R CA -0.920 55.200 56.100 0.033 0.000 0.917 10 R CB 1.799 32.115 30.300 0.028 0.000 1.252 10 R HN 0.771 nan 8.270 nan 0.000 0.456 11 R N 2.721 123.180 120.500 -0.068 0.000 4.264 11 R HA 0.144 4.484 4.340 -0.000 0.000 0.269 11 R C -1.920 174.352 176.300 -0.046 0.000 1.051 11 R CA -0.430 55.617 56.100 -0.087 0.000 1.332 11 R CB 0.343 30.588 30.300 -0.092 0.000 1.251 11 R HN 0.631 nan 8.270 nan 0.000 0.538 12 K N 4.178 124.552 120.400 -0.042 0.000 3.619 12 K HA -0.204 4.116 4.320 -0.000 0.000 0.275 12 K C -0.576 176.017 176.600 -0.011 0.000 0.993 12 K CA 1.299 57.571 56.287 -0.025 0.000 0.787 12 K CB -1.353 31.132 32.500 -0.025 0.000 1.431 12 K HN 1.537 nan 8.250 nan 0.000 0.451 13 S N -0.411 115.285 115.700 -0.007 0.000 3.581 13 S HA -0.187 4.283 4.470 -0.000 0.000 0.354 13 S C -0.461 174.149 174.600 0.017 0.000 1.059 13 S CA 1.218 59.422 58.200 0.006 0.000 1.060 13 S CB -0.762 62.444 63.200 0.009 0.000 0.908 13 S HN 0.582 nan 8.310 nan 0.000 0.475 14 S N 0.697 116.406 115.700 0.016 0.000 2.568 14 S HA 0.887 5.357 4.470 -0.000 0.000 0.302 14 S C -0.069 174.559 174.600 0.046 0.000 1.082 14 S CA -0.111 58.109 58.200 0.033 0.000 1.009 14 S CB 1.962 65.177 63.200 0.024 0.000 1.069 14 S HN 1.042 nan 8.310 nan 0.000 0.500 15 A N 1.117 123.976 122.820 0.066 0.000 2.356 15 A HA 0.924 5.244 4.320 -0.000 0.000 0.323 15 A C -0.790 176.853 177.584 0.098 0.000 1.119 15 A CA -0.846 51.241 52.037 0.082 0.000 0.790 15 A CB 1.305 20.359 19.000 0.089 0.000 1.273 15 A HN 1.176 nan 8.150 nan 0.000 0.452 16 A N 2.048 124.930 122.820 0.103 0.000 2.530 16 A HA 0.588 4.908 4.320 -0.000 0.000 0.279 16 A C -0.508 177.149 177.584 0.121 0.000 1.109 16 A CA -0.562 51.538 52.037 0.104 0.000 0.763 16 A CB 0.704 19.742 19.000 0.064 0.000 1.257 16 A HN 0.729 nan 8.150 nan 0.000 0.424 17 R N 1.867 122.487 120.500 0.201 0.000 2.248 17 R HA 0.393 4.733 4.340 -0.000 0.000 0.337 17 R C -0.873 175.487 176.300 0.100 0.000 1.106 17 R CA -0.155 56.111 56.100 0.277 0.000 0.959 17 R CB 0.928 31.430 30.300 0.336 0.000 1.075 17 R HN 0.418 nan 8.270 nan 0.000 0.480 18 V N 5.643 125.493 119.914 -0.106 0.000 2.347 18 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 18 V C -0.506 175.450 176.094 -0.231 0.000 1.021 18 V CA -0.509 61.731 62.300 -0.101 0.000 0.847 18 V CB 0.662 32.413 31.823 -0.121 0.000 0.990 18 V HN 0.479 nan 8.190 nan 0.000 0.444 19 F N 5.546 125.652 119.950 0.260 0.000 2.467 19 F HA 0.716 5.243 4.527 -0.000 0.000 0.336 19 F C -0.224 175.661 175.800 0.141 0.000 1.123 19 F CA -0.725 57.366 58.000 0.151 0.000 0.964 19 F CB 1.772 40.685 39.000 -0.145 0.000 1.136 19 F HN 0.258 nan 8.300 nan 0.000 0.447 20 I N 3.590 124.320 120.570 0.266 0.000 2.582 20 I HA 0.519 4.689 4.170 -0.000 0.000 0.292 20 I C -1.162 174.984 176.117 0.050 0.000 1.066 20 I CA -0.796 60.581 61.300 0.128 0.000 1.053 20 I CB 1.909 39.922 38.000 0.023 0.000 1.241 20 I HN 0.526 nan 8.210 nan 0.000 0.421 21 K N 6.822 127.239 120.400 0.029 0.000 2.532 21 K HA 0.526 4.846 4.320 -0.000 0.000 0.265 21 K C -2.749 173.842 176.600 -0.014 0.000 0.948 21 K CA -1.690 54.602 56.287 0.008 0.000 0.842 21 K CB 1.991 34.538 32.500 0.078 0.000 1.392 21 K HN 0.234 nan 8.250 nan 0.000 0.436 22 P HA 0.093 nan 4.420 nan 0.000 0.270 22 P C -0.374 176.931 177.300 0.008 0.000 1.242 22 P CA 0.418 63.508 63.100 -0.017 0.000 0.768 22 P CB 0.967 32.671 31.700 0.008 0.000 0.820 23 G N 3.618 112.419 108.800 0.002 0.000 2.498 23 G HA2 0.063 4.022 3.960 -0.000 0.000 0.181 23 G HA3 0.063 4.022 3.960 -0.000 0.000 0.181 23 G C -1.129 173.777 174.900 0.009 0.000 1.169 23 G CA -0.690 44.418 45.100 0.013 0.000 0.992 23 G HN 0.625 nan 8.290 nan 0.000 0.490 24 N N 0.948 119.658 118.700 0.017 0.000 2.468 24 N HA 0.393 5.133 4.740 -0.000 0.000 0.265 24 N C 0.583 176.103 175.510 0.015 0.000 1.199 24 N CA 0.360 53.418 53.050 0.014 0.000 0.928 24 N CB 1.352 39.848 38.487 0.015 0.000 1.059 24 N HN 0.980 nan 8.380 nan 0.000 0.467 25 G N 2.359 111.164 108.800 0.008 0.000 3.717 25 G HA2 0.111 4.071 3.960 -0.000 0.000 0.258 25 G HA3 0.111 4.071 3.960 -0.000 0.000 0.258 25 G C -0.033 174.874 174.900 0.011 0.000 1.088 25 G CA -0.706 44.398 45.100 0.008 0.000 1.737 25 G HN 0.740 nan 8.290 nan 0.000 0.648 26 K N 0.562 120.972 120.400 0.016 0.000 2.207 26 K HA 0.540 4.860 4.320 -0.000 0.000 0.255 26 K C -0.535 176.077 176.600 0.019 0.000 0.941 26 K CA -1.176 55.121 56.287 0.015 0.000 0.825 26 K CB 2.192 34.698 32.500 0.010 0.000 1.119 26 K HN -0.152 nan 8.250 nan 0.000 0.430 27 I N 2.677 123.262 120.570 0.024 0.000 2.618 27 I HA -0.003 4.167 4.170 -0.000 0.000 0.284 27 I C -0.176 175.946 176.117 0.009 0.000 1.146 27 I CA -0.209 61.110 61.300 0.032 0.000 1.425 27 I CB 1.170 39.204 38.000 0.056 0.000 1.383 27 I HN 0.436 nan 8.210 nan 0.000 0.562 28 V N 8.677 128.582 119.914 -0.015 0.000 2.383 28 V HA 0.307 4.427 4.120 -0.000 0.000 0.264 28 V C 0.074 176.112 176.094 -0.093 0.000 1.001 28 V CA -0.426 61.819 62.300 -0.093 0.000 0.828 28 V CB 1.381 33.082 31.823 -0.204 0.000 1.069 28 V HN 0.531 nan 8.190 nan 0.000 0.451 29 I N 3.612 124.186 120.570 0.006 0.000 2.291 29 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 29 I C 0.146 176.279 176.117 0.026 0.000 1.050 29 I CA 0.048 61.395 61.300 0.078 0.000 1.245 29 I CB 0.251 38.381 38.000 0.217 0.000 1.405 29 I HN 0.673 nan 8.210 nan 0.000 0.478 30 N N 6.412 125.109 118.700 -0.005 0.000 2.671 30 N HA -0.275 4.465 4.740 -0.000 0.000 0.261 30 N C 0.758 176.189 175.510 -0.133 0.000 1.053 30 N CA 1.427 54.449 53.050 -0.046 0.000 0.732 30 N CB -0.812 37.661 38.487 -0.023 0.000 0.887 30 N HN 1.010 nan 8.380 nan 0.000 0.546 31 Q N -3.024 116.686 119.800 -0.150 0.000 2.243 31 Q HA -0.354 3.986 4.340 -0.000 0.000 0.208 31 Q C -0.683 175.220 176.000 -0.163 0.000 0.722 31 Q CA 1.808 57.518 55.803 -0.155 0.000 1.420 31 Q CB -0.511 28.152 28.738 -0.125 0.000 1.787 31 Q HN 0.537 nan 8.270 nan 0.000 0.653 32 R N 1.263 121.654 120.500 -0.182 0.000 2.643 32 R HA 0.601 4.941 4.340 -0.000 0.000 0.272 32 R C 0.381 176.639 176.300 -0.070 0.000 0.995 32 R CA 0.076 56.058 56.100 -0.197 0.000 1.032 32 R CB 1.560 31.593 30.300 -0.446 0.000 1.126 32 R HN 0.431 nan 8.270 nan 0.000 0.505 33 S N 0.339 116.018 115.700 -0.035 0.000 2.713 33 S HA 0.137 4.607 4.470 -0.000 0.000 0.277 33 S C 1.300 175.945 174.600 0.076 0.000 1.168 33 S CA -0.729 57.478 58.200 0.012 0.000 0.994 33 S CB 0.674 63.874 63.200 0.001 0.000 1.054 33 S HN 0.509 nan 8.310 nan 0.000 0.555 34 L N 1.249 122.512 121.223 0.067 0.000 1.951 34 L HA -0.139 4.201 4.340 -0.000 0.000 0.222 34 L C 2.068 179.004 176.870 0.109 0.000 1.078 34 L CA 2.218 57.110 54.840 0.087 0.000 0.778 34 L CB -1.366 40.726 42.059 0.055 0.000 0.893 34 L HN 0.913 nan 8.230 nan 0.000 0.436 35 E N -1.350 118.899 120.200 0.082 0.000 2.489 35 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 35 E C 1.908 178.567 176.600 0.099 0.000 1.057 35 E CA -0.139 56.311 56.400 0.083 0.000 0.866 35 E CB 0.018 29.749 29.700 0.053 0.000 0.916 35 E HN 0.477 nan 8.360 nan 0.000 0.500 36 Q N -0.187 119.682 119.800 0.114 0.000 2.133 36 Q HA -0.216 4.124 4.340 -0.000 0.000 0.208 36 Q C 1.341 177.447 176.000 0.178 0.000 0.991 36 Q CA 1.962 57.822 55.803 0.096 0.000 0.867 36 Q CB 0.048 28.795 28.738 0.014 0.000 0.911 36 Q HN 0.723 nan 8.270 nan 0.000 0.417 37 Y N -7.280 112.943 120.300 -0.130 0.000 2.772 37 Y HA 0.305 4.855 4.550 -0.000 0.000 0.287 37 Y C 0.945 176.855 175.900 0.018 0.000 0.985 37 Y CA -0.398 57.619 58.100 -0.139 0.000 1.207 37 Y CB -0.139 38.146 38.460 -0.291 0.000 1.425 37 Y HN -0.096 nan 8.280 nan 0.000 0.587 38 F N 2.139 121.926 119.950 -0.273 0.000 2.706 38 F HA 0.470 4.997 4.527 -0.000 0.000 0.313 38 F C 1.448 177.174 175.800 -0.125 0.000 1.096 38 F CA -0.569 57.238 58.000 -0.323 0.000 1.219 38 F CB 1.262 39.991 39.000 -0.452 0.000 1.051 38 F HN 0.205 nan 8.300 nan 0.000 0.568 39 G N 1.307 110.179 108.800 0.121 0.000 2.508 39 G HA2 0.351 4.311 3.960 -0.000 0.000 0.301 39 G HA3 0.351 4.311 3.960 -0.000 0.000 0.301 39 G C -0.213 174.718 174.900 0.051 0.000 0.965 39 G CA -0.012 45.134 45.100 0.076 0.000 1.339 39 G HN 0.408 nan 8.290 nan 0.000 0.455 40 R N 1.367 121.886 120.500 0.031 0.000 2.168 40 R HA -0.135 4.205 4.340 -0.000 0.000 0.364 40 R C -0.095 176.213 176.300 0.015 0.000 1.103 40 R CA 0.457 56.566 56.100 0.016 0.000 0.832 40 R CB -0.921 29.390 30.300 0.018 0.000 2.561 40 R HN 0.676 nan 8.270 nan 0.000 0.484 41 E N -0.527 119.671 120.200 -0.004 0.000 3.658 41 E HA 0.303 4.653 4.350 -0.000 0.000 0.302 41 E C 1.011 177.602 176.600 -0.015 0.000 0.845 41 E CA 0.396 56.791 56.400 -0.008 0.000 1.239 41 E CB 0.217 29.901 29.700 -0.027 0.000 2.708 41 E HN 0.416 nan 8.360 nan 0.000 0.533 42 T N -0.155 114.382 114.554 -0.029 0.000 3.060 42 T HA 0.673 5.023 4.350 -0.000 0.000 0.249 42 T C 0.025 174.707 174.700 -0.031 0.000 1.079 42 T CA 0.407 62.492 62.100 -0.025 0.000 1.013 42 T CB 0.498 69.349 68.868 -0.027 0.000 0.975 42 T HN 0.332 nan 8.240 nan 0.000 0.518 43 A N 0.480 123.274 122.820 -0.043 0.000 2.515 43 A HA 0.836 5.156 4.320 -0.000 0.000 0.292 43 A C -0.046 177.501 177.584 -0.061 0.000 1.065 43 A CA -0.715 51.295 52.037 -0.045 0.000 0.641 43 A CB 0.917 19.887 19.000 -0.049 0.000 1.306 43 A HN 0.020 nan 8.150 nan 0.000 0.441 44 R N -0.934 119.533 120.500 -0.054 0.000 2.110 44 R HA 0.064 4.404 4.340 -0.000 0.000 0.136 44 R C 0.540 176.810 176.300 -0.049 0.000 0.787 44 R CA 0.441 56.505 56.100 -0.060 0.000 1.827 44 R CB -0.248 30.035 30.300 -0.030 0.000 1.418 44 R HN 0.642 nan 8.270 nan 0.000 0.467 45 M N 1.395 120.975 119.600 -0.034 0.000 2.446 45 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 45 M C 1.928 178.201 176.300 -0.045 0.000 1.066 45 M CA 1.447 56.732 55.300 -0.025 0.000 1.087 45 M CB -0.111 32.487 32.600 -0.004 0.000 1.406 45 M HN 0.208 nan 8.290 nan 0.000 0.459 46 V N -2.623 117.253 119.914 -0.063 0.000 2.453 46 V HA -0.187 3.933 4.120 -0.000 0.000 0.252 46 V C 1.897 177.905 176.094 -0.144 0.000 1.068 46 V CA 1.946 64.190 62.300 -0.094 0.000 1.070 46 V CB -1.955 29.807 31.823 -0.103 0.000 0.664 46 V HN 0.435 nan 8.190 nan 0.000 0.461 47 V N -2.650 117.195 119.914 -0.114 0.000 3.471 47 V HA 0.243 4.363 4.120 -0.000 0.000 0.258 47 V C 2.560 178.600 176.094 -0.090 0.000 1.192 47 V CA 0.620 62.857 62.300 -0.105 0.000 1.116 47 V CB -0.563 31.225 31.823 -0.059 0.000 0.792 47 V HN 0.372 nan 8.190 nan 0.000 0.459 48 R N 0.873 121.331 120.500 -0.070 0.000 2.112 48 R HA 0.132 4.472 4.340 -0.000 0.000 0.216 48 R C 2.185 178.455 176.300 -0.051 0.000 1.080 48 R CA 1.131 57.203 56.100 -0.046 0.000 0.996 48 R CB -0.768 29.518 30.300 -0.023 0.000 0.902 48 R HN 0.607 nan 8.270 nan 0.000 0.449 49 Q N 0.672 120.438 119.800 -0.058 0.000 2.135 49 Q HA -0.104 4.236 4.340 -0.000 0.000 0.204 49 Q C -0.885 175.074 176.000 -0.068 0.000 0.981 49 Q CA 1.412 57.207 55.803 -0.013 0.000 0.856 49 Q CB -1.073 27.707 28.738 0.069 0.000 0.902 49 Q HN 0.179 nan 8.270 nan 0.000 0.425 50 P HA -0.223 nan 4.420 nan 0.000 0.219 50 P C 0.719 177.966 177.300 -0.089 0.000 1.159 50 P CA 1.452 64.358 63.100 -0.323 0.000 0.944 50 P CB 0.009 31.551 31.700 -0.263 0.000 0.792 51 L N -1.105 120.082 121.223 -0.060 0.000 2.611 51 L HA 0.057 4.397 4.340 -0.000 0.000 0.229 51 L C 1.479 178.347 176.870 -0.003 0.000 1.137 51 L CA 0.890 55.713 54.840 -0.030 0.000 0.901 51 L CB -1.138 40.892 42.059 -0.049 0.000 1.098 51 L HN -0.091 nan 8.230 nan 0.000 0.456 52 E N 0.021 120.233 120.200 0.021 0.000 2.527 52 E HA -0.085 4.265 4.350 -0.000 0.000 0.204 52 E C 1.419 178.039 176.600 0.034 0.000 1.132 52 E CA 0.281 56.699 56.400 0.028 0.000 0.905 52 E CB 0.098 29.826 29.700 0.046 0.000 0.875 52 E HN 0.250 nan 8.360 nan 0.000 0.548 53 L N 0.139 121.382 121.223 0.034 0.000 2.667 53 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 53 L C 0.937 177.808 176.870 0.001 0.000 1.138 53 L CA 0.376 55.231 54.840 0.025 0.000 0.921 53 L CB 0.312 42.397 42.059 0.042 0.000 1.180 53 L HN -0.033 nan 8.230 nan 0.000 0.487 54 V N -4.917 114.990 119.914 -0.012 0.000 4.095 54 V HA 0.322 4.442 4.120 -0.000 0.000 0.341 54 V C -0.236 175.835 176.094 -0.038 0.000 1.692 54 V CA -0.747 61.533 62.300 -0.034 0.000 1.448 54 V CB -0.047 31.741 31.823 -0.059 0.000 1.023 54 V HN 0.154 nan 8.190 nan 0.000 0.431 55 D N 2.043 122.429 120.400 -0.025 0.000 5.864 55 D HA -0.138 4.502 4.640 -0.000 0.000 0.244 55 D C -0.018 176.262 176.300 -0.033 0.000 1.511 55 D CA 1.528 55.514 54.000 -0.023 0.000 1.451 55 D CB -0.198 40.590 40.800 -0.020 0.000 0.732 55 D HN 0.809 nan 8.370 nan 0.000 0.394 56 M N -0.362 119.221 119.600 -0.029 0.000 2.492 56 M HA 0.652 5.132 4.480 -0.000 0.000 0.238 56 M C 1.336 177.623 176.300 -0.022 0.000 0.928 56 M CA -0.815 54.465 55.300 -0.033 0.000 1.392 56 M CB 0.352 32.931 32.600 -0.035 0.000 1.317 56 M HN 0.233 nan 8.290 nan 0.000 0.739 57 V N 0.478 120.381 119.914 -0.017 0.000 4.654 57 V HA -0.316 3.804 4.120 -0.000 0.000 0.261 57 V C 0.333 176.422 176.094 -0.008 0.000 0.471 57 V CA 1.984 64.279 62.300 -0.008 0.000 0.802 57 V CB -3.200 28.620 31.823 -0.005 0.000 0.768 57 V HN 1.162 nan 8.190 nan 0.000 1.286 58 E N -1.375 118.818 120.200 -0.013 0.000 2.063 58 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 58 E C 1.581 178.170 176.600 -0.018 0.000 1.078 58 E CA -0.078 56.315 56.400 -0.012 0.000 1.828 58 E CB -0.423 29.270 29.700 -0.012 0.000 3.457 58 E HN 0.265 nan 8.360 nan 0.000 1.008 59 K N 1.691 122.073 120.400 -0.030 0.000 2.074 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 59 K C 0.315 176.887 176.600 -0.047 0.000 1.048 59 K CA 2.027 58.287 56.287 -0.044 0.000 0.926 59 K CB -0.209 32.252 32.500 -0.066 0.000 0.713 59 K HN 0.254 nan 8.250 nan 0.000 0.444 60 L N -0.981 120.214 121.223 -0.045 0.000 2.403 60 L HA 0.394 4.734 4.340 -0.000 0.000 0.253 60 L C -0.607 176.257 176.870 -0.010 0.000 1.045 60 L CA -1.404 53.412 54.840 -0.040 0.000 0.845 60 L CB 0.638 42.648 42.059 -0.082 0.000 1.447 60 L HN 0.078 nan 8.230 nan 0.000 0.411 61 D N 0.709 121.117 120.400 0.014 0.000 2.314 61 D HA 0.225 4.865 4.640 -0.000 0.000 0.252 61 D C -0.697 175.639 176.300 0.060 0.000 1.295 61 D CA 0.051 54.080 54.000 0.048 0.000 0.995 61 D CB 0.656 41.509 40.800 0.088 0.000 1.125 61 D HN 0.407 nan 8.370 nan 0.000 0.537 62 L N 0.666 121.943 121.223 0.090 0.000 2.492 62 L HA 0.142 4.482 4.340 -0.000 0.000 0.259 62 L C -1.367 175.594 176.870 0.151 0.000 1.229 62 L CA -0.593 54.307 54.840 0.100 0.000 0.903 62 L CB -0.059 42.033 42.059 0.056 0.000 1.114 62 L HN 0.464 nan 8.230 nan 0.000 0.494 63 Y N 3.420 123.788 120.300 0.113 0.000 2.595 63 Y HA 0.593 5.143 4.550 0.000 0.000 0.336 63 Y C -0.433 175.591 175.900 0.208 0.000 0.996 63 Y CA -0.672 57.527 58.100 0.164 0.000 1.260 63 Y CB 0.678 39.264 38.460 0.210 0.000 1.108 63 Y HN 0.401 nan 8.280 nan 0.000 0.509 64 I N 4.010 124.731 120.570 0.250 0.000 2.530 64 I HA 0.486 4.656 4.170 -0.000 0.000 0.297 64 I C -0.225 176.033 176.117 0.236 0.000 1.011 64 I CA -0.229 61.222 61.300 0.251 0.000 1.107 64 I CB 2.396 40.490 38.000 0.156 0.000 1.285 64 I HN 0.418 nan 8.210 nan 0.000 0.436 65 T N 4.698 119.416 114.554 0.274 0.000 2.893 65 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 65 T C -1.298 173.521 174.700 0.198 0.000 1.028 65 T CA -0.679 61.566 62.100 0.242 0.000 0.995 65 T CB 2.060 71.118 68.868 0.315 0.000 1.051 65 T HN 0.389 nan 8.240 nan 0.000 0.470 66 V N 2.081 122.105 119.914 0.184 0.000 2.969 66 V HA 0.848 4.968 4.120 -0.000 0.000 0.304 66 V C -1.982 174.204 176.094 0.154 0.000 1.192 66 V CA -0.635 61.767 62.300 0.170 0.000 0.962 66 V CB 2.321 34.263 31.823 0.198 0.000 1.045 66 V HN 0.767 nan 8.190 nan 0.000 0.428 67 K N 3.005 123.482 120.400 0.127 0.000 2.543 67 K HA 0.782 5.102 4.320 -0.000 0.000 0.255 67 K C -0.527 176.126 176.600 0.088 0.000 0.934 67 K CA 0.511 56.862 56.287 0.107 0.000 0.810 67 K CB 1.872 34.428 32.500 0.093 0.000 1.315 67 K HN 1.989 nan 8.250 nan 0.000 0.433 68 G N 1.297 110.146 108.800 0.081 0.000 2.981 68 G HA2 0.348 4.308 3.960 -0.000 0.000 0.686 68 G HA3 0.348 4.308 3.960 -0.000 0.000 0.686 68 G C 0.308 175.243 174.900 0.059 0.000 1.068 68 G CA 0.127 45.265 45.100 0.063 0.000 0.806 68 G HN 1.422 nan 8.290 nan 0.000 0.568 69 G N 0.344 109.173 108.800 0.049 0.000 2.395 69 G HA2 0.641 4.601 3.960 -0.000 0.000 0.201 69 G HA3 0.641 4.601 3.960 -0.000 0.000 0.201 69 G C 0.654 175.578 174.900 0.041 0.000 1.206 69 G CA 0.898 46.020 45.100 0.036 0.000 1.210 69 G HN 3.005 nan 8.290 nan 0.000 0.557 70 G N -1.068 107.749 108.800 0.027 0.000 2.455 70 G HA2 0.684 4.644 3.960 -0.000 0.000 0.298 70 G HA3 0.684 4.644 3.960 -0.000 0.000 0.298 70 G C 0.697 175.583 174.900 -0.023 0.000 1.349 70 G CA 0.563 45.680 45.100 0.028 0.000 1.220 70 G HN 2.196 nan 8.290 nan 0.000 0.598 71 I N 1.484 122.043 120.570 -0.019 0.000 4.823 71 I HA -0.429 3.741 4.170 -0.000 0.000 0.049 71 I C 2.299 178.217 176.117 -0.331 0.000 0.634 71 I CA 2.630 63.791 61.300 -0.231 0.000 0.421 71 I CB -1.653 36.272 38.000 -0.124 0.000 0.440 71 I HN 0.418 nan 8.210 nan 0.000 0.158 72 S N 0.981 116.554 115.700 -0.212 0.000 2.383 72 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 72 S C 1.953 176.469 174.600 -0.140 0.000 1.030 72 S CA 1.695 59.788 58.200 -0.178 0.000 1.002 72 S CB -1.199 61.936 63.200 -0.109 0.000 0.829 72 S HN 0.918 nan 8.310 nan 0.000 0.467 73 G N 0.694 109.433 108.800 -0.101 0.000 2.404 73 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 73 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 73 G C 1.294 176.150 174.900 -0.072 0.000 1.189 73 G CA 0.411 45.470 45.100 -0.068 0.000 0.789 73 G HN 0.438 nan 8.290 nan 0.000 0.533 74 Q N 0.287 120.042 119.800 -0.075 0.000 2.014 74 Q HA -0.182 4.158 4.340 -0.000 0.000 0.207 74 Q C 3.062 179.000 176.000 -0.105 0.000 0.993 74 Q CA 1.556 57.329 55.803 -0.049 0.000 0.850 74 Q CB -0.418 28.323 28.738 0.005 0.000 0.916 74 Q HN 0.434 nan 8.270 nan 0.000 0.417 75 A N 1.040 123.709 122.820 -0.251 0.000 1.896 75 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 75 A C 2.313 179.811 177.584 -0.143 0.000 1.206 75 A CA 2.158 54.035 52.037 -0.267 0.000 0.647 75 A CB -1.595 17.178 19.000 -0.379 0.000 0.828 75 A HN 0.560 nan 8.150 nan 0.000 0.455 76 G N -1.009 107.723 108.800 -0.113 0.000 2.440 76 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.218 76 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.218 76 G C 1.736 176.622 174.900 -0.024 0.000 1.154 76 G CA 1.712 46.775 45.100 -0.063 0.000 0.767 76 G HN 0.921 nan 8.290 nan 0.000 0.552 77 A N 0.829 123.638 122.820 -0.018 0.000 1.873 77 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 77 A C 2.391 179.999 177.584 0.041 0.000 1.186 77 A CA 1.230 53.285 52.037 0.029 0.000 0.616 77 A CB -0.384 18.628 19.000 0.021 0.000 0.823 77 A HN 0.355 nan 8.150 nan 0.000 0.442 78 I N -0.639 119.935 120.570 0.007 0.000 2.113 78 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 78 I C 2.704 178.796 176.117 -0.041 0.000 1.064 78 I CA 2.107 63.408 61.300 0.002 0.000 1.320 78 I CB -0.447 37.555 38.000 0.003 0.000 1.028 78 I HN 0.409 nan 8.210 nan 0.000 0.406 79 R N 0.317 120.771 120.500 -0.077 0.000 2.132 79 R HA -0.313 4.027 4.340 -0.000 0.000 0.233 79 R C 2.541 178.764 176.300 -0.127 0.000 1.125 79 R CA 2.544 58.551 56.100 -0.154 0.000 0.914 79 R CB -0.661 29.527 30.300 -0.187 0.000 0.845 79 R HN 0.389 nan 8.270 nan 0.000 0.431 80 H N -0.717 118.276 119.070 -0.129 0.000 2.362 80 H HA -0.134 4.422 4.556 -0.000 0.000 0.294 80 H C 1.778 177.048 175.328 -0.097 0.000 1.113 80 H CA 2.368 58.367 56.048 -0.082 0.000 1.253 80 H CB -0.729 29.008 29.762 -0.042 0.000 1.363 80 H HN 0.472 nan 8.280 nan 0.000 0.494 81 G N 0.402 109.144 108.800 -0.097 0.000 2.453 81 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 81 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 81 G C 1.832 176.609 174.900 -0.206 0.000 1.201 81 G CA 1.203 46.196 45.100 -0.178 0.000 0.784 81 G HN 0.490 nan 8.290 nan 0.000 0.545 82 I N 0.646 121.128 120.570 -0.146 0.000 2.091 82 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 82 I C 2.975 179.001 176.117 -0.152 0.000 1.046 82 I CA 1.997 63.219 61.300 -0.130 0.000 1.306 82 I CB -0.832 37.095 38.000 -0.123 0.000 1.018 82 I HN 0.313 nan 8.210 nan 0.000 0.404 83 T N 0.539 114.981 114.554 -0.186 0.000 2.788 83 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 83 T C 2.024 176.619 174.700 -0.174 0.000 1.044 83 T CA 1.140 63.150 62.100 -0.149 0.000 1.139 83 T CB -0.182 68.619 68.868 -0.113 0.000 0.867 83 T HN 0.171 nan 8.240 nan 0.000 0.454 84 R N 0.571 120.894 120.500 -0.295 0.000 2.303 84 R HA 0.087 4.427 4.340 -0.000 0.000 0.225 84 R C 1.808 177.965 176.300 -0.239 0.000 1.114 84 R CA 1.010 56.914 56.100 -0.327 0.000 1.007 84 R CB -0.464 29.556 30.300 -0.466 0.000 0.861 84 R HN 0.533 nan 8.270 nan 0.000 0.471 85 A N -0.640 122.068 122.820 -0.186 0.000 2.469 85 A HA 0.152 4.472 4.320 -0.000 0.000 0.245 85 A C 0.833 178.406 177.584 -0.018 0.000 1.221 85 A CA -0.263 51.700 52.037 -0.124 0.000 0.946 85 A CB 0.563 19.470 19.000 -0.154 0.000 1.049 85 A HN 0.152 nan 8.150 nan 0.000 0.529 86 L N 0.468 121.675 121.223 -0.028 0.000 3.209 86 L HA 0.384 4.724 4.340 -0.000 0.000 0.279 86 L C 0.748 177.642 176.870 0.040 0.000 1.301 86 L CA 0.168 55.007 54.840 -0.001 0.000 1.004 86 L CB 0.773 42.806 42.059 -0.044 0.000 1.402 86 L HN 0.454 nan 8.230 nan 0.000 0.577 87 M N -3.597 116.046 119.600 0.071 0.000 2.327 87 M HA 0.430 4.910 4.480 -0.000 0.000 0.365 87 M C 0.352 176.723 176.300 0.119 0.000 0.992 87 M CA 0.442 55.789 55.300 0.079 0.000 0.985 87 M CB 0.007 32.625 32.600 0.030 0.000 1.673 87 M HN 0.013 nan 8.290 nan 0.000 0.586 88 E N 0.458 120.775 120.200 0.194 0.000 2.102 88 E HA 0.011 4.361 4.350 -0.000 0.000 0.190 88 E C 1.621 178.381 176.600 0.267 0.000 0.971 88 E CA 1.181 57.693 56.400 0.186 0.000 0.821 88 E CB -0.587 29.212 29.700 0.165 0.000 0.777 88 E HN 0.478 nan 8.360 nan 0.000 0.460 89 Y N 1.352 121.866 120.300 0.357 0.000 2.114 89 Y HA -0.179 4.370 4.550 -0.000 0.000 0.282 89 Y C 0.350 176.336 175.900 0.143 0.000 1.165 89 Y CA 1.706 60.004 58.100 0.329 0.000 1.148 89 Y CB 0.415 38.977 38.460 0.171 0.000 0.972 89 Y HN -0.082 nan 8.280 nan 0.000 0.504 90 D N -0.982 119.619 120.400 0.336 0.000 2.863 90 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 90 D C -0.488 175.884 176.300 0.120 0.000 1.211 90 D CA -0.252 53.872 54.000 0.207 0.000 0.888 90 D CB 1.699 42.627 40.800 0.213 0.000 1.483 90 D HN 0.088 nan 8.370 nan 0.000 0.533 91 E N 1.147 121.394 120.200 0.079 0.000 2.494 91 E HA 0.000 4.350 4.350 -0.000 0.000 0.193 91 E C 0.529 177.156 176.600 0.044 0.000 1.074 91 E CA 0.255 56.686 56.400 0.052 0.000 0.867 91 E CB -0.022 29.698 29.700 0.034 0.000 0.924 91 E HN 0.260 nan 8.360 nan 0.000 0.502 92 S N -0.734 114.997 115.700 0.052 0.000 2.581 92 S HA 0.217 4.687 4.470 -0.000 0.000 0.245 92 S C 0.764 175.387 174.600 0.038 0.000 1.115 92 S CA -0.571 57.653 58.200 0.039 0.000 1.093 92 S CB 0.084 63.306 63.200 0.037 0.000 0.853 92 S HN 0.188 nan 8.310 nan 0.000 0.479 93 L N 0.476 121.725 121.223 0.042 0.000 2.731 93 L HA 0.374 4.714 4.340 -0.000 0.000 0.240 93 L C 2.136 179.025 176.870 0.032 0.000 1.120 93 L CA 0.135 54.997 54.840 0.037 0.000 0.913 93 L CB -0.225 41.860 42.059 0.043 0.000 1.213 93 L HN 0.333 nan 8.230 nan 0.000 0.515 94 R N -0.113 120.404 120.500 0.029 0.000 2.064 94 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 94 R C 2.194 178.505 176.300 0.019 0.000 1.144 94 R CA 1.465 57.579 56.100 0.024 0.000 0.932 94 R CB -0.944 29.368 30.300 0.019 0.000 0.833 94 R HN 0.112 nan 8.270 nan 0.000 0.429 95 S N 1.232 116.939 115.700 0.013 0.000 2.407 95 S HA -0.143 4.327 4.470 -0.000 0.000 0.235 95 S C 1.348 175.948 174.600 -0.001 0.000 1.036 95 S CA 1.318 59.521 58.200 0.004 0.000 1.013 95 S CB -0.052 63.151 63.200 0.004 0.000 0.820 95 S HN 0.292 nan 8.310 nan 0.000 0.476 96 E N 0.211 120.415 120.200 0.007 0.000 2.511 96 E HA 0.087 4.437 4.350 -0.000 0.000 0.196 96 E C 1.468 178.073 176.600 0.008 0.000 1.066 96 E CA 0.315 56.718 56.400 0.005 0.000 0.871 96 E CB 0.005 29.713 29.700 0.015 0.000 0.863 96 E HN 0.539 nan 8.360 nan 0.000 0.520 97 L N -0.667 120.566 121.223 0.017 0.000 2.609 97 L HA 0.179 4.519 4.340 -0.000 0.000 0.230 97 L C 2.343 179.196 176.870 -0.028 0.000 1.064 97 L CA -0.062 54.804 54.840 0.043 0.000 0.873 97 L CB 0.094 42.219 42.059 0.110 0.000 1.139 97 L HN -0.079 nan 8.230 nan 0.000 0.490 98 R N 1.452 121.938 120.500 -0.023 0.000 2.081 98 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 98 R C 2.242 178.487 176.300 -0.092 0.000 1.131 98 R CA 1.769 57.845 56.100 -0.041 0.000 0.960 98 R CB -0.294 29.995 30.300 -0.019 0.000 0.856 98 R HN 0.382 nan 8.270 nan 0.000 0.436 99 K N 0.508 120.856 120.400 -0.087 0.000 2.103 99 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 99 K C 1.995 178.486 176.600 -0.183 0.000 1.048 99 K CA 1.730 57.955 56.287 -0.104 0.000 0.930 99 K CB -0.244 32.212 32.500 -0.072 0.000 0.716 99 K HN 0.094 nan 8.250 nan 0.000 0.444 100 A N 1.132 123.784 122.820 -0.280 0.000 2.016 100 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 100 A C 1.531 178.649 177.584 -0.777 0.000 1.162 100 A CA 0.795 52.496 52.037 -0.560 0.000 0.662 100 A CB -0.607 17.952 19.000 -0.735 0.000 0.812 100 A HN 0.687 nan 8.150 nan 0.000 0.450 101 G N -2.292 106.204 108.800 -0.507 0.000 2.325 101 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.248 101 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.248 101 G C 0.057 174.843 174.900 -0.191 0.000 1.108 101 G CA 0.301 45.218 45.100 -0.305 0.000 0.881 101 G HN 0.297 nan 8.290 nan 0.000 0.494 102 F N -0.690 119.277 119.950 0.028 0.000 2.577 102 F HA 0.206 4.733 4.527 -0.000 0.000 0.276 102 F C 2.293 178.159 175.800 0.109 0.000 1.032 102 F CA 0.625 58.656 58.000 0.051 0.000 1.297 102 F CB -0.455 38.553 39.000 0.013 0.000 1.061 102 F HN 0.503 nan 8.300 nan 0.000 0.680 103 V N -0.914 119.144 119.914 0.239 0.000 3.513 103 V HA 0.194 4.314 4.120 -0.000 0.000 0.311 103 V C -0.110 176.133 176.094 0.248 0.000 1.218 103 V CA 0.532 62.936 62.300 0.173 0.000 1.266 103 V CB -1.981 29.887 31.823 0.076 0.000 1.074 103 V HN 0.167 nan 8.190 nan 0.000 0.421 104 T N 1.903 116.607 114.554 0.250 0.000 2.809 104 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 104 T C -0.193 174.506 174.700 -0.002 0.000 0.992 104 T CA -0.429 61.743 62.100 0.120 0.000 0.957 104 T CB 1.600 70.502 68.868 0.057 0.000 0.942 104 T HN 0.314 nan 8.240 nan 0.000 0.439 105 R N 3.729 124.156 120.500 -0.122 0.000 2.325 105 R HA 0.082 4.422 4.340 -0.000 0.000 0.323 105 R C -0.523 175.694 176.300 -0.139 0.000 1.177 105 R CA -0.525 55.399 56.100 -0.293 0.000 1.018 105 R CB -0.199 29.933 30.300 -0.280 0.000 1.070 105 R HN 0.678 nan 8.270 nan 0.000 0.495 106 D N 2.869 123.202 120.400 -0.112 0.000 2.380 106 D HA -0.028 4.612 4.640 -0.000 0.000 0.270 106 D C 0.462 176.724 176.300 -0.064 0.000 1.363 106 D CA -0.048 53.914 54.000 -0.063 0.000 1.057 106 D CB 0.562 41.337 40.800 -0.041 0.000 1.096 106 D HN 0.302 nan 8.370 nan 0.000 0.524 107 A N 3.578 126.366 122.820 -0.054 0.000 2.324 107 A HA -0.034 4.286 4.320 -0.000 0.000 0.240 107 A C 0.819 178.384 177.584 -0.031 0.000 1.347 107 A CA -0.503 51.507 52.037 -0.044 0.000 1.036 107 A CB -0.496 18.483 19.000 -0.036 0.000 0.917 107 A HN 0.414 nan 8.150 nan 0.000 0.519 108 R N 1.066 121.548 120.500 -0.031 0.000 3.247 108 R HA 0.087 4.427 4.340 -0.000 0.000 0.212 108 R C 0.430 176.718 176.300 -0.020 0.000 1.604 108 R CA -0.031 56.055 56.100 -0.023 0.000 1.279 108 R CB -0.227 30.060 30.300 -0.021 0.000 1.277 108 R HN 0.733 nan 8.270 nan 0.000 0.669 109 Q N 1.337 121.127 119.800 -0.018 0.000 2.318 109 Q HA 0.251 4.591 4.340 -0.000 0.000 0.222 109 Q C 0.179 176.173 176.000 -0.010 0.000 1.003 109 Q CA -0.745 55.050 55.803 -0.014 0.000 0.936 109 Q CB 1.115 29.846 28.738 -0.011 0.000 1.204 109 Q HN 0.359 nan 8.270 nan 0.000 0.524 110 V N -0.476 119.433 119.914 -0.007 0.000 3.003 110 V HA 0.348 4.468 4.120 -0.000 0.000 0.305 110 V C -0.334 175.757 176.094 -0.005 0.000 1.078 110 V CA -0.700 61.597 62.300 -0.006 0.000 1.083 110 V CB 1.308 33.129 31.823 -0.003 0.000 1.039 110 V HN 0.816 nan 8.190 nan 0.000 0.481 111 E N 1.774 121.971 120.200 -0.004 0.000 2.227 111 E HA 0.370 4.720 4.350 -0.000 0.000 0.282 111 E C 0.228 176.826 176.600 -0.003 0.000 1.015 111 E CA -0.535 55.863 56.400 -0.004 0.000 0.823 111 E CB 0.852 30.549 29.700 -0.005 0.000 1.081 111 E HN 0.839 nan 8.360 nan 0.000 0.396 112 R N 3.500 123.998 120.500 -0.003 0.000 2.522 112 R HA 0.078 4.418 4.340 -0.000 0.000 0.284 112 R C 0.149 176.448 176.300 -0.002 0.000 1.032 112 R CA -0.378 55.721 56.100 -0.002 0.000 1.049 112 R CB 0.562 30.861 30.300 -0.002 0.000 0.956 112 R HN 0.298 nan 8.270 nan 0.000 0.422 113 K N 2.856 123.255 120.400 -0.001 0.000 2.494 113 K HA -0.041 4.279 4.320 -0.000 0.000 0.273 113 K C -0.750 175.849 176.600 -0.002 0.000 0.970 113 K CA 0.504 56.790 56.287 -0.001 0.000 0.963 113 K CB 0.512 33.012 32.500 0.000 0.000 0.913 113 K HN 0.670 nan 8.250 nan 0.000 0.502 114 K N 1.602 122.000 120.400 -0.003 0.000 2.426 114 K HA 0.221 4.541 4.320 -0.000 0.000 0.251 114 K C -1.287 175.310 176.600 -0.005 0.000 0.941 114 K CA -0.927 55.357 56.287 -0.005 0.000 0.808 114 K CB 2.323 34.819 32.500 -0.007 0.000 1.265 114 K HN 0.347 nan 8.250 nan 0.000 0.432 115 V N 2.221 122.132 119.914 -0.005 0.000 2.446 115 V HA 0.357 4.477 4.120 -0.000 0.000 0.276 115 V C 0.796 176.886 176.094 -0.007 0.000 1.030 115 V CA 1.994 64.291 62.300 -0.004 0.000 1.033 115 V CB -0.381 31.440 31.823 -0.004 0.000 0.993 115 V HN 1.033 nan 8.190 nan 0.000 0.477 116 G N 4.928 113.724 108.800 -0.005 0.000 2.253 116 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.209 116 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.209 116 G C -0.123 174.772 174.900 -0.007 0.000 0.997 116 G CA 0.028 45.124 45.100 -0.007 0.000 0.640 116 G HN 0.866 nan 8.290 nan 0.000 0.496 117 L N 0.173 121.393 121.223 -0.006 0.000 2.331 117 L HA 0.591 4.931 4.340 -0.000 0.000 0.275 117 L C 1.723 178.593 176.870 -0.001 0.000 1.022 117 L CA -1.149 53.688 54.840 -0.005 0.000 0.812 117 L CB 1.327 43.382 42.059 -0.007 0.000 1.257 117 L HN -0.026 nan 8.230 nan 0.000 0.435 118 R N 1.353 121.854 120.500 0.002 0.000 2.236 118 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 118 R C -0.347 175.955 176.300 0.003 0.000 1.036 118 R CA 0.667 56.769 56.100 0.004 0.000 1.001 118 R CB 0.066 30.370 30.300 0.007 0.000 0.896 118 R HN 0.571 nan 8.270 nan 0.000 0.464 119 K N -2.356 118.045 120.400 0.001 0.000 2.536 119 K HA 0.334 4.654 4.320 -0.000 0.000 0.335 119 K C -0.130 176.469 176.600 -0.001 0.000 1.390 119 K CA 0.207 56.494 56.287 0.001 0.000 1.083 119 K CB 0.646 33.147 32.500 0.002 0.000 1.416 119 K HN -0.055 nan 8.250 nan 0.000 0.509 120 A N 1.877 124.696 122.820 -0.002 0.000 2.068 120 A HA -0.349 3.971 4.320 -0.000 0.000 0.231 120 A C 1.443 179.024 177.584 -0.005 0.000 0.430 120 A CA 2.047 54.082 52.037 -0.004 0.000 1.105 120 A CB -1.111 17.887 19.000 -0.003 0.000 1.437 120 A HN 0.733 nan 8.150 nan 0.000 0.706 121 R N -2.397 118.100 120.500 -0.005 0.000 2.663 121 R HA 0.134 4.474 4.340 -0.000 0.000 0.199 121 R C 0.801 177.098 176.300 -0.005 0.000 0.870 121 R CA 0.386 56.483 56.100 -0.006 0.000 1.040 121 R CB -0.212 30.085 30.300 -0.006 0.000 1.524 121 R HN 0.542 nan 8.270 nan 0.000 0.643 122 R N 2.901 123.400 120.500 -0.002 0.000 2.507 122 R HA 0.006 4.346 4.340 -0.000 0.000 0.341 122 R C -0.298 176.003 176.300 0.001 0.000 0.960 122 R CA 0.268 56.369 56.100 0.002 0.000 1.032 122 R CB -0.196 30.107 30.300 0.004 0.000 0.933 122 R HN -0.170 nan 8.270 nan 0.000 0.418 123 R N 5.174 125.674 120.500 0.001 0.000 2.349 123 R HA 0.417 4.757 4.340 -0.000 0.000 0.299 123 R C -2.129 174.179 176.300 0.014 0.000 1.027 123 R CA -1.800 54.299 56.100 -0.002 0.000 0.958 123 R CB 0.747 31.037 30.300 -0.016 0.000 1.047 123 R HN 0.501 nan 8.270 nan 0.000 0.468 124 P HA 0.108 nan 4.420 nan 0.000 0.272 124 P C -0.916 176.425 177.300 0.069 0.000 1.230 124 P CA -0.411 62.712 63.100 0.037 0.000 0.788 124 P CB 0.698 32.417 31.700 0.032 0.000 0.949 125 Q N 0.705 120.561 119.800 0.093 0.000 2.527 125 Q HA 0.411 4.751 4.340 -0.000 0.000 0.189 125 Q C 0.015 176.178 176.000 0.272 0.000 1.116 125 Q CA 0.305 56.206 55.803 0.163 0.000 1.169 125 Q CB 0.026 28.826 28.738 0.104 0.000 1.211 125 Q HN 0.627 nan 8.270 nan 0.000 0.649 126 F N -2.846 117.104 119.950 -0.000 0.000 2.496 126 F HA 0.397 4.924 4.527 0.000 0.000 0.373 126 F C -0.371 175.429 175.800 -0.000 0.000 1.379 126 F CA -0.623 57.377 58.000 -0.000 0.000 1.066 126 F CB -0.070 38.930 39.000 -0.000 0.000 1.338 126 F HN 0.465 nan 8.300 nan 0.000 0.505 127 S N 0.500 116.053 115.700 -0.244 0.000 2.650 127 S HA 0.260 4.730 4.470 -0.000 0.000 0.251 127 S C 1.097 175.551 174.600 -0.244 0.000 1.325 127 S CA 0.545 58.558 58.200 -0.312 0.000 0.967 127 S CB 0.857 63.965 63.200 -0.152 0.000 1.000 127 S HN 0.707 nan 8.310 nan 0.000 0.584 128 K N -0.946 119.344 120.400 -0.182 0.000 3.572 128 K HA -0.221 4.099 4.320 -0.000 0.000 0.306 128 K C 0.060 176.575 176.600 -0.142 0.000 1.286 128 K CA 1.546 57.758 56.287 -0.124 0.000 1.010 128 K CB -1.390 31.064 32.500 -0.077 0.000 1.268 128 K HN 0.847 nan 8.250 nan 0.000 0.438 129 R N 0.000 120.351 120.500 -0.249 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 55.967 56.100 -0.222 0.000 0.921 129 R CB 0.000 30.228 30.300 -0.121 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535