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 3lhp_1_I DATA FIRST_RESID 2 DATA SEQUENCE VQLVQSGAEV KRPGSSVTVS cKASGGSFST YALSWVRQAP GRGLEWMGGV DATA SEQUENCE IPLLTITNYA PRFQGRITIT ADRSTSTAYL ELNSLRPEDT AVYYcAREGT DATA SEQUENCE TGXXXLGKPI GAFAHWGQGT LVTVS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.043 176.094 -0.086 0.000 1.182 2 V CA 0.000 62.229 62.300 -0.118 0.000 1.235 2 V CB 0.000 31.673 31.823 -0.250 0.000 1.184 3 Q N 3.181 122.949 119.800 -0.052 0.000 2.456 3 Q HA 0.895 5.233 4.340 -0.002 0.000 0.283 3 Q C -1.336 174.658 176.000 -0.011 0.000 1.084 3 Q CA -0.588 55.210 55.803 -0.007 0.000 0.801 3 Q CB 3.226 31.972 28.738 0.013 0.000 1.434 3 Q HN 0.694 nan 8.270 nan 0.000 0.419 4 L N 0.411 121.640 121.223 0.010 0.000 2.401 4 L HA 0.875 5.214 4.340 -0.002 0.000 0.266 4 L C -1.142 175.737 176.870 0.015 0.000 0.991 4 L CA -1.158 53.678 54.840 -0.006 0.000 0.818 4 L CB 2.043 44.076 42.059 -0.044 0.000 1.321 4 L HN 0.291 nan 8.230 nan 0.000 0.413 5 V N 2.094 122.009 119.914 0.001 0.000 2.655 5 V HA 0.307 4.426 4.120 -0.002 0.000 0.301 5 V C -0.472 175.628 176.094 0.011 0.000 1.082 5 V CA -0.455 61.856 62.300 0.017 0.000 0.899 5 V CB 2.291 34.124 31.823 0.016 0.000 1.014 5 V HN 0.803 nan 8.190 nan 0.000 0.429 6 Q N 1.370 121.189 119.800 0.031 0.000 2.185 6 Q HA 0.568 4.907 4.340 -0.002 0.000 0.225 6 Q C 0.513 176.539 176.000 0.044 0.000 0.983 6 Q CA -0.408 55.423 55.803 0.046 0.000 0.950 6 Q CB 1.482 30.268 28.738 0.080 0.000 1.176 6 Q HN 0.886 nan 8.270 nan 0.000 0.510 7 S N -0.737 114.998 115.700 0.057 0.000 2.617 7 S HA 0.440 4.909 4.470 -0.002 0.000 0.259 7 S C 0.371 174.995 174.600 0.039 0.000 1.301 7 S CA -0.305 57.922 58.200 0.046 0.000 0.984 7 S CB 0.660 63.892 63.200 0.053 0.000 0.954 7 S HN 0.660 nan 8.310 nan 0.000 0.572 8 G N -0.314 108.503 108.800 0.028 0.000 2.543 8 G HA2 0.598 4.556 3.960 -0.002 0.000 0.290 8 G HA3 0.598 4.556 3.960 -0.002 0.000 0.290 8 G C 0.128 175.037 174.900 0.015 0.000 1.310 8 G CA -0.671 44.442 45.100 0.021 0.000 1.025 8 G HN 1.268 nan 8.290 nan 0.000 0.502 9 A N -0.637 122.191 122.820 0.012 0.000 2.555 9 A HA 0.465 4.784 4.320 -0.002 0.000 0.233 9 A C 0.229 177.814 177.584 0.001 0.000 1.060 9 A CA 0.600 52.642 52.037 0.009 0.000 0.759 9 A CB 0.384 19.390 19.000 0.010 0.000 0.995 9 A HN 0.633 nan 8.150 nan 0.000 0.506 10 E N 0.530 120.728 120.200 -0.004 0.000 2.266 10 E HA 0.585 4.934 4.350 -0.002 0.000 0.268 10 E C -1.461 175.133 176.600 -0.010 0.000 0.879 10 E CA -0.476 55.914 56.400 -0.015 0.000 0.762 10 E CB 1.960 31.637 29.700 -0.040 0.000 1.199 10 E HN 0.312 nan 8.360 nan 0.000 0.422 11 V N 5.076 124.983 119.914 -0.011 0.000 2.320 11 V HA 0.339 4.458 4.120 -0.002 0.000 0.257 11 V C -0.472 175.615 176.094 -0.012 0.000 0.996 11 V CA -0.908 61.388 62.300 -0.006 0.000 0.928 11 V CB 0.478 32.300 31.823 -0.002 0.000 1.169 11 V HN 0.456 nan 8.190 nan 0.000 0.475 12 K N 2.612 123.001 120.400 -0.018 0.000 2.154 12 K HA 0.707 5.025 4.320 -0.002 0.000 0.264 12 K C 0.550 177.142 176.600 -0.014 0.000 1.008 12 K CA -0.141 56.132 56.287 -0.023 0.000 0.937 12 K CB 0.875 33.352 32.500 -0.038 0.000 1.002 12 K HN 0.611 nan 8.250 nan 0.000 0.469 13 R N 2.188 122.679 120.500 -0.014 0.000 2.457 13 R HA 0.361 4.699 4.340 -0.002 0.000 0.284 13 R C -2.368 173.927 176.300 -0.009 0.000 1.024 13 R CA -1.811 54.284 56.100 -0.009 0.000 1.025 13 R CB -0.952 29.342 30.300 -0.009 0.000 1.063 13 R HN 0.406 nan 8.270 nan 0.000 0.493 14 P HA 0.179 nan 4.420 nan 0.000 0.263 14 P C 0.904 178.200 177.300 -0.006 0.000 1.195 14 P CA 1.706 64.805 63.100 -0.001 0.000 0.762 14 P CB 1.037 32.739 31.700 0.003 0.000 0.799 15 G N 0.965 109.760 108.800 -0.008 0.000 2.254 15 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.225 15 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.225 15 G C 0.717 175.604 174.900 -0.021 0.000 1.003 15 G CA 0.132 45.224 45.100 -0.013 0.000 0.622 15 G HN 0.868 nan 8.290 nan 0.000 0.507 16 S N 0.036 115.721 115.700 -0.025 0.000 2.584 16 S HA 0.732 5.201 4.470 -0.002 0.000 0.270 16 S C 0.668 175.239 174.600 -0.048 0.000 1.346 16 S CA 1.163 59.342 58.200 -0.035 0.000 1.018 16 S CB 0.719 63.898 63.200 -0.034 0.000 0.899 16 S HN 1.781 nan 8.310 nan 0.000 0.542 17 S N -0.612 115.053 115.700 -0.059 0.000 2.669 17 S HA 0.784 5.253 4.470 -0.002 0.000 0.270 17 S C -0.280 174.259 174.600 -0.102 0.000 1.225 17 S CA 0.096 58.248 58.200 -0.081 0.000 0.991 17 S CB 0.505 63.658 63.200 -0.079 0.000 0.987 17 S HN 1.904 nan 8.310 nan 0.000 0.552 18 V N 0.980 120.808 119.914 -0.143 0.000 2.876 18 V HA 0.801 4.920 4.120 -0.002 0.000 0.312 18 V C -0.214 175.764 176.094 -0.193 0.000 1.085 18 V CA -0.816 61.378 62.300 -0.176 0.000 0.945 18 V CB 2.410 34.079 31.823 -0.256 0.000 1.017 18 V HN 0.871 nan 8.190 nan 0.000 0.428 19 T N 4.061 118.524 114.554 -0.151 0.000 3.077 19 T HA 0.514 4.863 4.350 -0.002 0.000 0.359 19 T C -0.664 174.002 174.700 -0.056 0.000 1.108 19 T CA -0.284 61.751 62.100 -0.109 0.000 1.170 19 T CB 0.907 69.742 68.868 -0.056 0.000 1.045 19 T HN 0.694 nan 8.240 nan 0.000 0.505 20 V N 3.122 122.956 119.914 -0.134 0.000 2.432 20 V HA 0.365 4.484 4.120 -0.002 0.000 0.275 20 V C 0.641 176.808 176.094 0.120 0.000 1.043 20 V CA -0.468 61.807 62.300 -0.041 0.000 0.925 20 V CB 1.315 33.070 31.823 -0.113 0.000 0.985 20 V HN 0.860 nan 8.190 nan 0.000 0.466 21 S N 3.087 118.870 115.700 0.139 0.000 2.584 21 S HA 0.393 4.861 4.470 -0.002 0.000 0.273 21 S C -0.206 174.447 174.600 0.089 0.000 1.311 21 S CA -0.432 57.779 58.200 0.018 0.000 1.034 21 S CB 1.196 64.399 63.200 0.005 0.000 0.939 21 S HN 0.914 nan 8.310 nan 0.000 0.513 22 c N 2.876 121.446 118.600 -0.050 0.000 2.660 22 c HA 0.699 5.268 4.570 -0.002 0.000 0.336 22 c C 0.032 174.058 174.090 -0.107 0.000 1.058 22 c CA -0.607 55.674 56.329 -0.080 0.000 1.368 22 c CB -0.935 41.417 42.510 -0.263 0.000 1.884 22 c HN 0.963 nan 8.230 nan 0.000 0.454 23 K N 3.138 123.495 120.400 -0.072 0.000 2.234 23 K HA 0.822 5.141 4.320 -0.002 0.000 0.282 23 K C 0.042 176.629 176.600 -0.021 0.000 1.039 23 K CA 0.325 56.578 56.287 -0.056 0.000 0.928 23 K CB 1.246 33.717 32.500 -0.049 0.000 1.039 23 K HN 1.557 nan 8.250 nan 0.000 0.470 24 A N 1.225 124.052 122.820 0.012 0.000 2.324 24 A HA 0.701 5.019 4.320 -0.002 0.000 0.330 24 A C -0.190 177.396 177.584 0.004 0.000 1.165 24 A CA -0.483 51.582 52.037 0.048 0.000 0.813 24 A CB 1.028 20.160 19.000 0.221 0.000 1.197 24 A HN 0.654 nan 8.150 nan 0.000 0.484 25 S N 0.947 116.645 115.700 -0.003 0.000 2.594 25 S HA 0.666 5.135 4.470 -0.002 0.000 0.322 25 S C 0.219 174.810 174.600 -0.014 0.000 1.085 25 S CA 0.438 58.629 58.200 -0.014 0.000 1.116 25 S CB 0.593 63.785 63.200 -0.014 0.000 0.979 25 S HN 2.311 nan 8.310 nan 0.000 0.465 26 G N 2.218 111.016 108.800 -0.004 0.000 2.733 26 G HA2 0.403 4.361 3.960 -0.002 0.000 0.686 26 G HA3 0.403 4.361 3.960 -0.002 0.000 0.686 26 G C 0.153 175.060 174.900 0.012 0.000 1.373 26 G CA -0.365 44.736 45.100 0.000 0.000 0.838 26 G HN 1.742 nan 8.290 nan 0.000 0.588 27 G N -1.247 107.570 108.800 0.028 0.000 2.746 27 G HA2 0.496 4.455 3.960 -0.002 0.000 0.685 27 G HA3 0.496 4.455 3.960 -0.002 0.000 0.685 27 G C 0.522 175.497 174.900 0.124 0.000 1.350 27 G CA 0.868 45.999 45.100 0.053 0.000 0.837 27 G HN 2.683 nan 8.290 nan 0.000 0.564 28 S N -0.298 115.514 115.700 0.187 0.000 3.455 28 S HA 0.517 4.986 4.470 -0.002 0.000 0.288 28 S C 1.120 175.836 174.600 0.193 0.000 1.231 28 S CA 0.801 59.102 58.200 0.170 0.000 1.031 28 S CB -0.454 62.807 63.200 0.102 0.000 1.570 28 S HN 1.620 nan 8.310 nan 0.000 0.519 29 F N 2.868 122.841 119.950 0.039 0.000 2.043 29 F HA -0.247 4.279 4.527 -0.002 0.000 0.297 29 F C 2.632 178.439 175.800 0.012 0.000 1.121 29 F CA 2.633 60.646 58.000 0.022 0.000 1.199 29 F CB -0.690 38.310 39.000 -0.000 0.000 0.968 29 F HN 0.483 nan 8.300 nan 0.000 0.478 30 S N -0.755 115.027 115.700 0.136 0.000 2.374 30 S HA -0.278 4.191 4.470 -0.002 0.000 0.227 30 S C 1.875 176.400 174.600 -0.124 0.000 1.037 30 S CA 2.518 60.729 58.200 0.018 0.000 1.024 30 S CB -1.572 61.661 63.200 0.055 0.000 0.861 30 S HN 0.560 nan 8.310 nan 0.000 0.456 31 T N -2.865 111.564 114.554 -0.209 0.000 3.107 31 T HA 0.376 4.724 4.350 -0.002 0.000 0.249 31 T C 0.105 174.509 174.700 -0.493 0.000 1.096 31 T CA -0.316 61.557 62.100 -0.379 0.000 1.012 31 T CB -0.367 68.186 68.868 -0.524 0.000 0.977 31 T HN 0.420 nan 8.240 nan 0.000 0.527 32 Y N 0.819 121.050 120.300 -0.114 0.000 2.446 32 Y HA 0.626 5.175 4.550 -0.002 0.000 0.345 32 Y C 0.338 176.142 175.900 -0.160 0.000 0.984 32 Y CA -1.770 56.262 58.100 -0.112 0.000 1.058 32 Y CB 1.711 40.111 38.460 -0.099 0.000 1.220 32 Y HN 0.115 nan 8.280 nan 0.000 0.455 33 A N 2.637 125.505 122.820 0.080 0.000 2.473 33 A HA 0.434 4.752 4.320 -0.002 0.000 0.282 33 A C 0.050 177.561 177.584 -0.122 0.000 1.163 33 A CA -0.243 51.786 52.037 -0.013 0.000 0.827 33 A CB -1.236 17.796 19.000 0.053 0.000 1.098 33 A HN 0.883 nan 8.150 nan 0.000 0.515 34 L N 3.385 124.487 121.223 -0.202 0.000 2.404 34 L HA 0.544 4.882 4.340 -0.002 0.000 0.277 34 L C 0.727 177.402 176.870 -0.325 0.000 1.184 34 L CA -0.213 54.428 54.840 -0.330 0.000 1.013 34 L CB -1.443 40.400 42.059 -0.359 0.000 1.318 34 L HN 0.792 nan 8.230 nan 0.000 0.435 35 S N 0.782 116.231 115.700 -0.419 0.000 2.592 35 S HA 0.643 5.112 4.470 -0.002 0.000 0.271 35 S C -0.619 173.669 174.600 -0.519 0.000 1.326 35 S CA -0.171 57.819 58.200 -0.349 0.000 1.024 35 S CB 0.630 63.584 63.200 -0.410 0.000 0.921 35 S HN 0.745 nan 8.310 nan 0.000 0.527 36 W N 0.771 121.861 121.300 -0.349 0.000 2.587 36 W HA 0.635 5.293 4.660 -0.003 0.000 0.324 36 W C -1.145 175.210 176.519 -0.272 0.000 1.040 36 W CA -0.515 56.671 57.345 -0.266 0.000 1.222 36 W CB 1.528 30.864 29.460 -0.207 0.000 1.381 36 W HN 0.325 nan 8.180 nan 0.000 0.483 37 V N 4.152 124.183 119.914 0.196 0.000 2.711 37 V HA 0.528 4.646 4.120 -0.002 0.000 0.304 37 V C -0.453 175.835 176.094 0.323 0.000 1.097 37 V CA -1.256 61.198 62.300 0.256 0.000 0.906 37 V CB 1.762 33.842 31.823 0.428 0.000 1.015 37 V HN 0.600 nan 8.190 nan 0.000 0.427 38 R N 3.168 123.758 120.500 0.149 0.000 2.832 38 R HA 0.865 5.204 4.340 -0.002 0.000 0.271 38 R C -0.946 175.377 176.300 0.038 0.000 0.996 38 R CA -0.900 55.157 56.100 -0.071 0.000 0.977 38 R CB 2.375 32.279 30.300 -0.660 0.000 1.168 38 R HN 0.633 nan 8.270 nan 0.000 0.482 39 Q N 1.701 121.491 119.800 -0.017 0.000 2.294 39 Q HA 0.460 4.799 4.340 -0.002 0.000 0.264 39 Q C -1.355 174.634 176.000 -0.020 0.000 0.992 39 Q CA -0.618 55.221 55.803 0.060 0.000 0.747 39 Q CB 2.171 31.039 28.738 0.217 0.000 1.262 39 Q HN 0.865 nan 8.270 nan 0.000 0.452 40 A N 4.652 127.468 122.820 -0.006 0.000 2.425 40 A HA 0.486 4.804 4.320 -0.002 0.000 0.242 40 A C -2.297 175.303 177.584 0.027 0.000 1.077 40 A CA -1.085 50.957 52.037 0.008 0.000 0.781 40 A CB -0.166 18.851 19.000 0.027 0.000 1.020 40 A HN 0.579 nan 8.150 nan 0.000 0.494 41 P HA 0.250 nan 4.420 nan 0.000 0.261 41 P C 0.898 178.215 177.300 0.029 0.000 1.203 41 P CA 1.799 64.917 63.100 0.029 0.000 0.767 41 P CB 0.418 32.134 31.700 0.028 0.000 0.785 42 G N 2.567 111.385 108.800 0.030 0.000 2.179 42 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.260 42 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.260 42 G C 0.334 175.250 174.900 0.027 0.000 0.977 42 G CA -0.243 44.873 45.100 0.026 0.000 0.641 42 G HN 0.540 nan 8.290 nan 0.000 0.533 43 R N -0.338 120.182 120.500 0.034 0.000 2.943 43 R HA 0.645 4.984 4.340 -0.002 0.000 0.246 43 R C 0.939 177.267 176.300 0.045 0.000 1.201 43 R CA -0.345 55.777 56.100 0.038 0.000 1.056 43 R CB 0.775 31.099 30.300 0.041 0.000 1.243 43 R HN 0.246 nan 8.270 nan 0.000 0.498 44 G N 0.281 109.111 108.800 0.050 0.000 2.557 44 G HA2 0.367 4.325 3.960 -0.002 0.000 0.292 44 G HA3 0.367 4.325 3.960 -0.002 0.000 0.292 44 G C -0.233 174.719 174.900 0.087 0.000 1.237 44 G CA -0.840 44.293 45.100 0.056 0.000 0.978 44 G HN 0.263 nan 8.290 nan 0.000 0.498 45 L N 0.027 121.308 121.223 0.096 0.000 2.453 45 L HA 0.276 4.615 4.340 -0.002 0.000 0.272 45 L C 0.466 177.454 176.870 0.197 0.000 1.182 45 L CA 0.204 55.139 54.840 0.159 0.000 0.858 45 L CB 0.755 42.913 42.059 0.165 0.000 1.120 45 L HN 0.645 nan 8.230 nan 0.000 0.474 46 E N 3.073 123.416 120.200 0.238 0.000 2.241 46 E HA 0.160 4.508 4.350 -0.002 0.000 0.263 46 E C -1.559 175.259 176.600 0.364 0.000 0.882 46 E CA -0.794 55.775 56.400 0.282 0.000 0.769 46 E CB 1.159 31.003 29.700 0.239 0.000 1.185 46 E HN 0.480 nan 8.360 nan 0.000 0.415 47 W N 7.074 128.527 121.300 0.256 0.000 2.311 47 W HA 0.245 4.905 4.660 -0.001 0.000 0.310 47 W C 0.123 176.826 176.519 0.306 0.000 1.274 47 W CA -0.197 57.316 57.345 0.280 0.000 1.215 47 W CB 0.847 30.471 29.460 0.275 0.000 1.227 47 W HN 0.733 nan 8.180 nan 0.000 0.523 48 M N 4.337 123.646 119.600 -0.485 0.000 2.556 48 M HA 0.378 4.857 4.480 -0.002 0.000 0.259 48 M C 1.015 176.778 176.300 -0.894 0.000 1.175 48 M CA 1.072 56.102 55.300 -0.451 0.000 1.202 48 M CB 0.030 32.290 32.600 -0.566 0.000 1.298 48 M HN 0.508 nan 8.290 nan 0.000 0.492 49 G N -0.961 107.011 108.800 -1.379 0.000 2.356 49 G HA2 0.528 4.486 3.960 -0.002 0.000 0.294 49 G HA3 0.528 4.486 3.960 -0.002 0.000 0.294 49 G C -1.757 172.866 174.900 -0.461 0.000 1.423 49 G CA -0.254 44.243 45.100 -1.004 0.000 0.806 49 G HN 0.401 nan 8.290 nan 0.000 0.527 50 G N -2.010 106.732 108.800 -0.097 0.000 2.698 50 G HA2 0.746 4.705 3.960 -0.002 0.000 0.293 50 G HA3 0.746 4.705 3.960 -0.002 0.000 0.293 50 G C -1.846 173.047 174.900 -0.011 0.000 1.437 50 G CA -0.103 45.030 45.100 0.056 0.000 0.852 50 G HN 1.715 nan 8.290 nan 0.000 0.499 51 V N 1.653 121.560 119.914 -0.010 0.000 2.623 51 V HA 0.578 4.696 4.120 -0.002 0.000 0.304 51 V C -0.747 175.317 176.094 -0.051 0.000 1.054 51 V CA -0.911 61.369 62.300 -0.033 0.000 0.882 51 V CB 1.397 33.219 31.823 -0.002 0.000 1.002 51 V HN 0.649 nan 8.190 nan 0.000 0.424 52 I N 9.806 130.352 120.570 -0.040 0.000 2.294 52 I HA 0.332 4.500 4.170 -0.002 0.000 0.295 52 I C -1.338 174.740 176.117 -0.065 0.000 1.098 52 I CA -1.506 59.759 61.300 -0.057 0.000 1.277 52 I CB 1.446 39.424 38.000 -0.036 0.000 1.434 52 I HN 0.532 nan 8.210 nan 0.000 0.498 53 P HA -0.109 nan 4.420 nan 0.000 0.242 53 P C 1.421 178.715 177.300 -0.010 0.000 1.197 53 P CA 0.277 63.340 63.100 -0.063 0.000 0.765 53 P CB 0.443 32.044 31.700 -0.165 0.000 0.936 54 L N 0.149 121.352 121.223 -0.032 0.000 1.961 54 L HA -0.041 4.297 4.340 -0.002 0.000 0.210 54 L C 1.505 178.378 176.870 0.005 0.000 1.072 54 L CA 2.047 56.879 54.840 -0.013 0.000 0.749 54 L CB -1.186 40.847 42.059 -0.043 0.000 0.889 54 L HN -0.116 nan 8.230 nan 0.000 0.432 55 L N 0.212 121.434 121.223 -0.002 0.000 3.141 55 L HA 0.212 4.550 4.340 -0.002 0.000 0.263 55 L C 0.082 176.961 176.870 0.014 0.000 1.312 55 L CA -0.133 54.712 54.840 0.009 0.000 1.012 55 L CB -0.448 41.614 42.059 0.004 0.000 1.408 55 L HN 0.241 nan 8.230 nan 0.000 0.559 56 T N 0.323 114.888 114.554 0.018 0.000 3.708 56 T HA -0.260 4.088 4.350 -0.002 0.000 0.375 56 T C 0.261 174.972 174.700 0.018 0.000 0.763 56 T CA 0.753 62.869 62.100 0.027 0.000 1.915 56 T CB -1.478 67.416 68.868 0.044 0.000 1.783 56 T HN 0.382 nan 8.240 nan 0.000 0.734 57 I N 2.610 123.181 120.570 0.002 0.000 2.396 57 I HA 0.303 4.471 4.170 -0.002 0.000 0.289 57 I C 0.850 176.950 176.117 -0.029 0.000 1.056 57 I CA -0.113 61.185 61.300 -0.003 0.000 1.365 57 I CB 0.673 38.672 38.000 -0.002 0.000 1.407 57 I HN 0.410 nan 8.210 nan 0.000 0.509 58 T N 3.026 117.549 114.554 -0.051 0.000 2.940 58 T HA 0.478 4.826 4.350 -0.002 0.000 0.288 58 T C -0.452 174.131 174.700 -0.195 0.000 1.033 58 T CA -0.947 61.037 62.100 -0.193 0.000 1.033 58 T CB 1.626 70.333 68.868 -0.267 0.000 1.079 58 T HN 0.619 nan 8.240 nan 0.000 0.496 59 N N 0.630 119.135 118.700 -0.326 0.000 2.664 59 N HA 0.249 4.987 4.740 -0.002 0.000 0.268 59 N C -2.139 173.350 175.510 -0.034 0.000 1.222 59 N CA -0.587 52.429 53.050 -0.057 0.000 0.805 59 N CB 0.470 39.038 38.487 0.136 0.000 1.399 59 N HN 0.711 nan 8.380 nan 0.000 0.547 60 Y N 1.321 121.742 120.300 0.200 0.000 2.361 60 Y HA 0.679 5.227 4.550 -0.003 0.000 0.332 60 Y C 0.941 176.994 175.900 0.256 0.000 1.101 60 Y CA -1.138 57.049 58.100 0.145 0.000 1.137 60 Y CB 1.665 40.185 38.460 0.100 0.000 1.207 60 Y HN 0.547 nan 8.280 nan 0.000 0.463 61 A N 4.803 127.886 122.820 0.437 0.000 2.450 61 A HA 0.232 4.551 4.320 -0.002 0.000 0.255 61 A C -1.706 176.054 177.584 0.295 0.000 1.096 61 A CA -1.264 51.053 52.037 0.467 0.000 0.778 61 A CB 0.080 19.400 19.000 0.534 0.000 1.031 61 A HN 0.646 nan 8.150 nan 0.000 0.494 62 P HA -0.236 nan 4.420 nan 0.000 0.217 62 P C 1.692 178.989 177.300 -0.005 0.000 1.158 62 P CA 1.486 64.643 63.100 0.095 0.000 0.887 62 P CB 0.011 31.753 31.700 0.070 0.000 0.792 63 R N -1.288 119.142 120.500 -0.118 0.000 2.154 63 R HA -0.157 4.182 4.340 -0.002 0.000 0.248 63 R C 1.659 177.664 176.300 -0.493 0.000 1.155 63 R CA 1.583 57.456 56.100 -0.379 0.000 0.979 63 R CB -0.549 29.370 30.300 -0.634 0.000 0.869 63 R HN 0.255 nan 8.270 nan 0.000 0.452 64 F N -0.226 119.749 119.950 0.042 0.000 2.731 64 F HA 0.197 4.723 4.527 -0.002 0.000 0.298 64 F C 0.786 176.551 175.800 -0.059 0.000 1.106 64 F CA -0.437 57.562 58.000 -0.002 0.000 1.329 64 F CB 0.276 39.279 39.000 0.004 0.000 1.100 64 F HN -0.133 nan 8.300 nan 0.000 0.592 65 Q N 0.601 120.457 119.800 0.092 0.000 2.300 65 Q HA 0.293 4.631 4.340 -0.002 0.000 0.280 65 Q C 1.154 177.136 176.000 -0.030 0.000 1.033 65 Q CA 1.171 56.972 55.803 -0.004 0.000 0.903 65 Q CB 0.662 29.427 28.738 0.045 0.000 1.195 65 Q HN 0.564 nan 8.270 nan 0.000 0.386 66 G N 2.845 111.599 108.800 -0.078 0.000 2.284 66 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.216 66 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.216 66 G C 0.504 175.364 174.900 -0.066 0.000 1.009 66 G CA 0.234 45.299 45.100 -0.058 0.000 0.625 66 G HN 0.684 nan 8.290 nan 0.000 0.501 67 R N -0.483 119.978 120.500 -0.065 0.000 2.549 67 R HA 0.693 5.031 4.340 -0.002 0.000 0.399 67 R C 0.378 176.619 176.300 -0.099 0.000 0.964 67 R CA -0.252 55.814 56.100 -0.058 0.000 1.173 67 R CB 0.313 30.609 30.300 -0.005 0.000 1.535 67 R HN 0.458 nan 8.270 nan 0.000 0.551 68 I N 1.282 121.739 120.570 -0.188 0.000 2.603 68 I HA 0.493 4.662 4.170 -0.002 0.000 0.300 68 I C -1.276 174.619 176.117 -0.370 0.000 1.017 68 I CA -0.708 60.436 61.300 -0.260 0.000 1.098 68 I CB 2.530 40.388 38.000 -0.237 0.000 1.279 68 I HN 0.157 nan 8.210 nan 0.000 0.437 69 T N 6.962 121.395 114.554 -0.202 0.000 3.031 69 T HA 0.495 4.844 4.350 -0.002 0.000 0.305 69 T C -0.277 174.466 174.700 0.071 0.000 0.985 69 T CA -0.301 61.762 62.100 -0.063 0.000 1.008 69 T CB 1.261 70.087 68.868 -0.071 0.000 1.005 69 T HN 0.457 nan 8.240 nan 0.000 0.444 70 I N 1.549 122.301 120.570 0.303 0.000 2.337 70 I HA 0.838 5.006 4.170 -0.002 0.000 0.285 70 I C 0.412 176.635 176.117 0.175 0.000 1.041 70 I CA -0.624 60.791 61.300 0.191 0.000 1.199 70 I CB 0.431 38.519 38.000 0.147 0.000 1.370 70 I HN 0.752 nan 8.210 nan 0.000 0.470 71 T N 3.949 118.612 114.554 0.182 0.000 2.912 71 T HA 0.887 5.235 4.350 -0.002 0.000 0.288 71 T C -0.256 174.639 174.700 0.325 0.000 1.030 71 T CA 0.230 62.450 62.100 0.199 0.000 1.020 71 T CB 1.253 70.193 68.868 0.120 0.000 1.056 71 T HN 1.888 nan 8.240 nan 0.000 0.480 72 A N 2.957 125.954 122.820 0.294 0.000 2.381 72 A HA 0.550 4.869 4.320 -0.002 0.000 0.299 72 A C -0.876 176.930 177.584 0.371 0.000 1.049 72 A CA -0.681 51.583 52.037 0.379 0.000 0.715 72 A CB 1.267 20.421 19.000 0.258 0.000 1.222 72 A HN 0.770 nan 8.150 nan 0.000 0.428 73 D N 2.559 123.220 120.400 0.435 0.000 2.467 73 D HA 0.226 4.865 4.640 -0.002 0.000 0.220 73 D C 0.838 177.224 176.300 0.142 0.000 1.103 73 D CA -0.313 53.848 54.000 0.269 0.000 0.886 73 D CB 0.648 41.623 40.800 0.292 0.000 1.025 73 D HN 0.593 nan 8.370 nan 0.000 0.514 74 R N 1.206 121.799 120.500 0.155 0.000 2.235 74 R HA -0.080 4.258 4.340 -0.002 0.000 0.213 74 R C 2.223 178.446 176.300 -0.129 0.000 1.059 74 R CA 0.925 57.060 56.100 0.058 0.000 0.997 74 R CB 0.199 30.626 30.300 0.211 0.000 0.884 74 R HN 0.424 nan 8.270 nan 0.000 0.462 75 S N 0.338 116.000 115.700 -0.063 0.000 2.345 75 S HA -0.144 4.324 4.470 -0.002 0.000 0.220 75 S C 2.091 176.614 174.600 -0.127 0.000 1.031 75 S CA 1.594 59.751 58.200 -0.072 0.000 0.996 75 S CB -0.627 62.557 63.200 -0.027 0.000 0.882 75 S HN 0.386 nan 8.310 nan 0.000 0.445 76 T N -1.176 113.305 114.554 -0.121 0.000 3.148 76 T HA 0.235 4.584 4.350 -0.002 0.000 0.253 76 T C 0.580 175.123 174.700 -0.261 0.000 1.134 76 T CA 0.471 62.496 62.100 -0.125 0.000 1.051 76 T CB -0.805 68.049 68.868 -0.024 0.000 0.959 76 T HN 0.454 nan 8.240 nan 0.000 0.525 77 S N 0.493 115.862 115.700 -0.552 0.000 3.667 77 S HA 0.005 4.473 4.470 -0.002 0.000 0.405 77 S C 0.302 174.550 174.600 -0.586 0.000 0.913 77 S CA 0.724 58.290 58.200 -1.056 0.000 1.288 77 S CB -2.429 60.412 63.200 -0.599 0.000 0.905 77 S HN 1.341 nan 8.310 nan 0.000 0.550 78 T N -0.751 113.589 114.554 -0.357 0.000 2.952 78 T HA 0.836 5.184 4.350 -0.002 0.000 0.305 78 T C -0.281 174.469 174.700 0.083 0.000 1.064 78 T CA -0.009 62.025 62.100 -0.109 0.000 1.008 78 T CB 1.566 70.325 68.868 -0.181 0.000 1.078 78 T HN 1.057 nan 8.240 nan 0.000 0.459 79 A N 1.734 124.529 122.820 -0.040 0.000 2.337 79 A HA 0.989 5.308 4.320 -0.002 0.000 0.331 79 A C -1.443 176.131 177.584 -0.017 0.000 1.137 79 A CA -0.581 51.526 52.037 0.118 0.000 0.807 79 A CB 0.845 19.915 19.000 0.116 0.000 1.250 79 A HN 0.761 nan 8.150 nan 0.000 0.468 80 Y N -0.828 119.743 120.300 0.452 0.000 2.588 80 Y HA 0.680 5.229 4.550 -0.002 0.000 0.343 80 Y C -0.798 175.030 175.900 -0.120 0.000 1.065 80 Y CA -0.805 57.425 58.100 0.218 0.000 1.038 80 Y CB 2.365 40.870 38.460 0.076 0.000 1.297 80 Y HN 0.651 nan 8.280 nan 0.000 0.467 81 L N 1.632 122.620 121.223 -0.392 0.000 2.516 81 L HA 0.473 4.812 4.340 -0.002 0.000 0.267 81 L C -1.322 175.291 176.870 -0.429 0.000 0.957 81 L CA -0.324 54.114 54.840 -0.670 0.000 0.860 81 L CB 2.019 43.142 42.059 -1.559 0.000 1.265 81 L HN 0.686 nan 8.230 nan 0.000 0.403 82 E N 4.972 125.007 120.200 -0.274 0.000 2.102 82 E HA 0.326 4.674 4.350 -0.002 0.000 0.263 82 E C -1.544 174.922 176.600 -0.224 0.000 0.894 82 E CA -0.635 55.632 56.400 -0.222 0.000 0.746 82 E CB 1.335 30.946 29.700 -0.147 0.000 1.129 82 E HN 0.416 nan 8.360 nan 0.000 0.416 83 L N 4.278 125.350 121.223 -0.251 0.000 2.282 83 L HA 0.430 4.768 4.340 -0.002 0.000 0.288 83 L C -0.756 176.031 176.870 -0.138 0.000 1.033 83 L CA -0.264 54.459 54.840 -0.195 0.000 0.807 83 L CB 0.929 42.847 42.059 -0.234 0.000 1.209 83 L HN 0.547 nan 8.230 nan 0.000 0.423 84 N N 1.209 119.856 118.700 -0.089 0.000 2.457 84 N HA 0.385 5.124 4.740 -0.002 0.000 0.290 84 N C -0.152 175.336 175.510 -0.036 0.000 1.232 84 N CA -0.595 52.414 53.050 -0.067 0.000 0.852 84 N CB 1.166 39.614 38.487 -0.065 0.000 1.313 84 N HN 0.485 nan 8.380 nan 0.000 0.522 85 S N -0.104 115.577 115.700 -0.031 0.000 3.484 85 S HA -0.168 4.300 4.470 -0.002 0.000 0.384 85 S C -0.331 174.267 174.600 -0.003 0.000 0.932 85 S CA -0.238 57.952 58.200 -0.015 0.000 1.293 85 S CB -1.421 61.772 63.200 -0.011 0.000 0.919 85 S HN 0.428 nan 8.310 nan 0.000 0.540 86 L N 1.719 122.936 121.223 -0.010 0.000 2.456 86 L HA 0.430 4.768 4.340 -0.002 0.000 0.272 86 L C 1.180 178.061 176.870 0.019 0.000 1.189 86 L CA 0.643 55.486 54.840 0.005 0.000 0.846 86 L CB 0.269 42.320 42.059 -0.012 0.000 1.111 86 L HN 0.702 nan 8.230 nan 0.000 0.475 87 R N 4.575 125.098 120.500 0.038 0.000 2.758 87 R HA 0.438 4.776 4.340 -0.002 0.000 0.265 87 R C -2.008 174.318 176.300 0.044 0.000 1.016 87 R CA -1.634 54.488 56.100 0.037 0.000 1.040 87 R CB -0.604 29.722 30.300 0.042 0.000 1.152 87 R HN 0.538 nan 8.270 nan 0.000 0.503 88 P HA -0.190 nan 4.420 nan 0.000 0.225 88 P C 0.051 177.383 177.300 0.053 0.000 1.148 88 P CA 1.275 64.398 63.100 0.039 0.000 0.779 88 P CB 0.247 31.965 31.700 0.029 0.000 0.780 89 E N -0.140 120.095 120.200 0.058 0.000 2.418 89 E HA -0.099 4.250 4.350 -0.002 0.000 0.197 89 E C 0.782 177.443 176.600 0.103 0.000 1.026 89 E CA 0.469 56.910 56.400 0.069 0.000 0.862 89 E CB -0.459 29.278 29.700 0.061 0.000 0.799 89 E HN 0.275 nan 8.360 nan 0.000 0.518 90 D N 1.020 121.494 120.400 0.122 0.000 2.349 90 D HA -0.014 4.624 4.640 -0.002 0.000 0.224 90 D C -0.075 176.351 176.300 0.209 0.000 1.029 90 D CA 0.443 54.557 54.000 0.189 0.000 0.879 90 D CB 0.036 40.940 40.800 0.172 0.000 0.906 90 D HN -0.075 nan 8.370 nan 0.000 0.528 91 T N 1.441 116.075 114.554 0.133 0.000 2.765 91 T HA 0.421 4.769 4.350 -0.002 0.000 0.284 91 T C 0.092 174.865 174.700 0.123 0.000 0.946 91 T CA 0.087 62.259 62.100 0.121 0.000 1.185 91 T CB 0.284 69.195 68.868 0.072 0.000 0.887 91 T HN 0.115 nan 8.240 nan 0.000 0.532 92 A N 3.506 126.435 122.820 0.183 0.000 2.597 92 A HA 0.619 4.937 4.320 -0.002 0.000 0.292 92 A C -0.798 176.839 177.584 0.088 0.000 1.057 92 A CA -0.741 51.324 52.037 0.047 0.000 0.674 92 A CB 1.054 19.929 19.000 -0.209 0.000 1.278 92 A HN 0.523 nan 8.150 nan 0.000 0.416 93 V N 1.517 121.401 119.914 -0.051 0.000 2.530 93 V HA 0.294 4.412 4.120 -0.002 0.000 0.282 93 V C -1.071 174.900 176.094 -0.205 0.000 1.048 93 V CA 0.350 62.590 62.300 -0.101 0.000 0.997 93 V CB 0.370 32.039 31.823 -0.256 0.000 0.987 93 V HN 0.648 nan 8.190 nan 0.000 0.477 94 Y N 5.046 125.268 120.300 -0.130 0.000 2.402 94 Y HA 0.496 5.045 4.550 -0.002 0.000 0.332 94 Y C -0.056 175.891 175.900 0.078 0.000 0.960 94 Y CA -0.807 57.312 58.100 0.032 0.000 1.228 94 Y CB 0.572 39.073 38.460 0.068 0.000 1.120 94 Y HN 0.527 nan 8.280 nan 0.000 0.491 95 Y N 1.651 122.143 120.300 0.320 0.000 2.307 95 Y HA 0.425 4.974 4.550 -0.002 0.000 0.324 95 Y C 0.599 176.549 175.900 0.083 0.000 1.238 95 Y CA -0.933 57.325 58.100 0.264 0.000 1.280 95 Y CB 0.878 39.582 38.460 0.406 0.000 1.248 95 Y HN 0.605 nan 8.280 nan 0.000 0.508 96 c N 0.678 119.215 118.600 -0.104 0.000 2.345 96 c HA 0.944 5.512 4.570 -0.002 0.000 0.323 96 c C -0.166 173.577 174.090 -0.580 0.000 1.276 96 c CA -1.036 54.829 56.329 -0.773 0.000 1.543 96 c CB -0.300 41.421 42.510 -1.316 0.000 2.211 96 c HN 0.930 nan 8.230 nan 0.000 0.493 97 A N 4.440 126.736 122.820 -0.875 0.000 2.311 97 A HA 0.716 5.035 4.320 -0.002 0.000 0.306 97 A C -0.121 176.885 177.584 -0.963 0.000 1.189 97 A CA -0.452 50.864 52.037 -1.203 0.000 0.791 97 A CB 0.618 18.315 19.000 -2.171 0.000 1.172 97 A HN 0.944 nan 8.150 nan 0.000 0.481 98 R N 2.093 122.239 120.500 -0.591 0.000 2.340 98 R HA 0.159 4.497 4.340 -0.002 0.000 0.300 98 R C 0.293 176.465 176.300 -0.213 0.000 1.069 98 R CA -0.229 55.664 56.100 -0.345 0.000 0.984 98 R CB 0.673 30.858 30.300 -0.191 0.000 1.003 98 R HN 0.944 nan 8.270 nan 0.000 0.459 99 E N 2.394 122.528 120.200 -0.110 0.000 2.437 99 E HA 0.052 4.400 4.350 -0.002 0.000 0.263 99 E C -0.479 176.100 176.600 -0.035 0.000 1.030 99 E CA -0.055 56.371 56.400 0.042 0.000 0.934 99 E CB 0.699 30.456 29.700 0.095 0.000 0.943 99 E HN 0.710 nan 8.360 nan 0.000 0.444 100 G N 1.337 110.103 108.800 -0.057 0.000 2.521 100 G HA2 0.488 4.446 3.960 -0.002 0.000 0.323 100 G HA3 0.488 4.446 3.960 -0.002 0.000 0.323 100 G C -0.671 174.150 174.900 -0.132 0.000 1.211 100 G CA -0.116 44.912 45.100 -0.120 0.000 0.979 100 G HN 0.650 nan 8.290 nan 0.000 0.490 101 T N -2.740 111.749 114.554 -0.107 0.000 2.907 101 T HA 0.586 4.935 4.350 -0.002 0.000 0.292 101 T C -0.020 174.661 174.700 -0.031 0.000 1.043 101 T CA -0.533 61.518 62.100 -0.081 0.000 1.003 101 T CB 1.478 70.282 68.868 -0.106 0.000 1.084 101 T HN 0.445 nan 8.240 nan 0.000 0.483 102 T N 2.525 117.074 114.554 -0.009 0.000 2.853 102 T HA 0.541 4.889 4.350 -0.002 0.000 0.298 102 T C 1.025 175.728 174.700 0.005 0.000 0.978 102 T CA 0.634 62.732 62.100 -0.003 0.000 1.152 102 T CB -0.259 68.611 68.868 0.004 0.000 0.914 102 T HN 1.573 nan 8.240 nan 0.000 0.539 108 G N 0.698 109.600 108.800 0.169 0.000 2.466 108 G HA2 0.570 4.529 3.960 -0.002 0.000 0.291 108 G HA3 0.570 4.529 3.960 -0.002 0.000 0.291 108 G C -0.738 174.246 174.900 0.141 0.000 1.460 108 G CA -0.257 44.907 45.100 0.107 0.000 0.791 108 G HN 1.192 nan 8.290 nan 0.000 0.505 109 K N 1.450 121.905 120.400 0.090 0.000 2.437 109 K HA 0.150 4.468 4.320 -0.002 0.000 0.277 109 K C -1.951 174.710 176.600 0.101 0.000 1.073 109 K CA -0.648 55.692 56.287 0.089 0.000 1.105 109 K CB 0.135 32.664 32.500 0.048 0.000 0.881 109 K HN 0.081 nan 8.250 nan 0.000 0.475 110 P HA -0.130 nan 4.420 nan 0.000 0.265 110 P C 0.526 177.861 177.300 0.057 0.000 1.187 110 P CA 0.348 63.537 63.100 0.149 0.000 0.766 110 P CB 0.337 32.176 31.700 0.233 0.000 0.820 111 I N -0.341 120.238 120.570 0.015 0.000 3.265 111 I HA 0.205 4.374 4.170 -0.002 0.000 0.282 111 I C 1.313 177.420 176.117 -0.017 0.000 1.207 111 I CA 1.040 62.334 61.300 -0.010 0.000 1.449 111 I CB -0.394 37.586 38.000 -0.033 0.000 1.121 111 I HN 0.541 nan 8.210 nan 0.000 0.442 112 G N 1.734 110.534 108.800 0.000 0.000 2.850 112 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.207 112 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.207 112 G C 0.612 175.489 174.900 -0.038 0.000 1.302 112 G CA 0.074 45.167 45.100 -0.012 0.000 0.832 112 G HN 0.898 nan 8.290 nan 0.000 0.543 113 A N 0.594 123.345 122.820 -0.115 0.000 2.346 113 A HA 0.647 4.965 4.320 -0.002 0.000 0.252 113 A C 0.058 177.618 177.584 -0.041 0.000 1.089 113 A CA 0.060 51.948 52.037 -0.248 0.000 0.797 113 A CB 0.033 18.912 19.000 -0.203 0.000 1.047 113 A HN 0.780 nan 8.150 nan 0.000 0.494 114 F N 0.899 120.798 119.950 -0.084 0.000 2.423 114 F HA 0.378 4.905 4.527 -0.001 0.000 0.356 114 F C 1.363 177.087 175.800 -0.128 0.000 1.170 114 F CA -0.225 57.631 58.000 -0.240 0.000 1.163 114 F CB 0.667 39.322 39.000 -0.575 0.000 1.318 114 F HN 0.659 nan 8.300 nan 0.000 0.569 115 A N 2.537 125.306 122.820 -0.085 0.000 2.072 115 A HA 0.028 4.347 4.320 -0.002 0.000 0.216 115 A C 0.486 177.816 177.584 -0.424 0.000 1.156 115 A CA 0.534 52.402 52.037 -0.281 0.000 0.701 115 A CB -0.147 18.538 19.000 -0.526 0.000 0.816 115 A HN 0.620 nan 8.150 nan 0.000 0.458 116 H N -2.301 116.740 119.070 -0.049 0.000 2.547 116 H HA 0.420 4.975 4.556 -0.002 0.000 0.342 116 H C -1.583 173.635 175.328 -0.183 0.000 1.048 116 H CA -0.719 55.306 56.048 -0.038 0.000 1.204 116 H CB 0.717 30.423 29.762 -0.093 0.000 1.493 116 H HN 0.431 nan 8.280 nan 0.000 0.511 117 W N 0.802 122.124 121.300 0.038 0.000 2.902 117 W HA 0.555 5.213 4.660 -0.003 0.000 0.346 117 W C 0.473 177.001 176.519 0.014 0.000 1.139 117 W CA -0.772 56.567 57.345 -0.011 0.000 1.139 117 W CB 1.560 30.997 29.460 -0.038 0.000 1.439 117 W HN 0.695 nan 8.180 nan 0.000 0.558 118 G N -0.217 108.769 108.800 0.310 0.000 2.552 118 G HA2 0.356 4.315 3.960 -0.002 0.000 0.324 118 G HA3 0.356 4.315 3.960 -0.002 0.000 0.324 118 G C 0.351 175.434 174.900 0.305 0.000 1.217 118 G CA -0.485 44.741 45.100 0.209 0.000 0.989 118 G HN 0.591 nan 8.290 nan 0.000 0.490 119 Q N -0.727 119.187 119.800 0.190 0.000 2.046 119 Q HA 0.328 4.666 4.340 -0.002 0.000 0.200 119 Q C 0.930 177.023 176.000 0.155 0.000 0.975 119 Q CA 0.928 56.834 55.803 0.171 0.000 0.836 119 Q CB -0.060 28.735 28.738 0.094 0.000 0.896 119 Q HN 1.541 nan 8.270 nan 0.000 0.428 120 G N -0.059 108.764 108.800 0.038 0.000 2.801 120 G HA2 0.013 3.971 3.960 -0.002 0.000 0.648 120 G HA3 0.013 3.971 3.960 -0.002 0.000 0.648 120 G C -1.005 173.859 174.900 -0.059 0.000 1.415 120 G CA -0.397 44.595 45.100 -0.181 0.000 0.887 120 G HN 0.101 nan 8.290 nan 0.000 0.627 121 T N 2.428 116.969 114.554 -0.021 0.000 2.770 121 T HA 0.462 4.811 4.350 -0.002 0.000 0.283 121 T C 0.232 174.960 174.700 0.045 0.000 0.988 121 T CA -0.437 61.683 62.100 0.032 0.000 0.957 121 T CB 1.488 70.397 68.868 0.068 0.000 0.930 121 T HN 0.851 nan 8.240 nan 0.000 0.443 122 L N 5.663 126.902 121.223 0.027 0.000 2.401 122 L HA 0.491 4.829 4.340 -0.002 0.000 0.283 122 L C -0.032 176.867 176.870 0.048 0.000 1.151 122 L CA -0.027 54.839 54.840 0.043 0.000 0.942 122 L CB -0.830 41.243 42.059 0.023 0.000 1.283 122 L HN 0.638 nan 8.230 nan 0.000 0.442 123 V N 4.211 124.179 119.914 0.090 0.000 2.356 123 V HA 0.417 4.536 4.120 -0.002 0.000 0.258 123 V C 0.622 176.754 176.094 0.063 0.000 1.065 123 V CA -0.098 62.216 62.300 0.024 0.000 0.935 123 V CB 0.056 31.802 31.823 -0.128 0.000 1.061 123 V HN 0.732 nan 8.190 nan 0.000 0.484 124 T N 4.140 118.712 114.554 0.030 0.000 2.928 124 T HA 0.750 5.099 4.350 -0.002 0.000 0.284 124 T C -0.269 174.444 174.700 0.021 0.000 1.008 124 T CA -0.464 61.657 62.100 0.034 0.000 1.057 124 T CB 2.068 70.951 68.868 0.024 0.000 1.018 124 T HN 0.560 nan 8.240 nan 0.000 0.493 125 V N 2.486 122.416 119.914 0.027 0.000 2.638 125 V HA 0.753 4.871 4.120 -0.002 0.000 0.306 125 V C -0.273 175.831 176.094 0.017 0.000 1.052 125 V CA -0.659 61.652 62.300 0.018 0.000 0.885 125 V CB 1.891 33.729 31.823 0.024 0.000 0.999 125 V HN 1.165 nan 8.190 nan 0.000 0.424 126 S N 0.000 115.706 115.700 0.010 0.000 2.498 126 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 126 S CA 0.000 58.206 58.200 0.009 0.000 1.107 126 S CB 0.000 63.205 63.200 0.008 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517