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 3cjb_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVVEHPEFLK AGKEPGLQIW RVEKFDLVPV PTNLYGDFFT GDAYVILKTV DATA SEQUENCE QLRNGNLQYD LHYWLGNECS QDESGAAAIF TVQLDDYLNG RAVQHREVQG DATA SEQUENCE FESATFLGYF KSGLKYKKGG VASGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 V N 3.208 123.118 119.914 -0.006 0.000 2.408 2 V HA 0.383 4.501 4.120 -0.003 0.000 0.267 2 V C -0.189 175.895 176.094 -0.017 0.000 1.047 2 V CA -0.115 62.195 62.300 0.016 0.000 0.937 2 V CB 1.438 33.273 31.823 0.019 0.000 0.999 2 V HN 0.174 nan 8.190 nan 0.000 0.472 3 V N 6.612 126.505 119.914 -0.035 0.000 2.465 3 V HA 0.360 4.479 4.120 -0.003 0.000 0.279 3 V C 0.747 176.769 176.094 -0.120 0.000 1.045 3 V CA -0.321 61.851 62.300 -0.213 0.000 0.938 3 V CB 1.283 32.708 31.823 -0.664 0.000 0.986 3 V HN 0.955 nan 8.190 nan 0.000 0.467 4 E N 1.274 121.414 120.200 -0.100 0.000 2.501 4 E HA 0.090 4.439 4.350 -0.003 0.000 0.200 4 E C -0.003 176.577 176.600 -0.034 0.000 1.016 4 E CA -0.201 56.178 56.400 -0.035 0.000 0.921 4 E CB 0.265 29.956 29.700 -0.017 0.000 1.034 4 E HN 0.818 nan 8.360 nan 0.000 0.468 5 H N 1.649 120.611 119.070 -0.181 0.000 2.975 5 H HA 0.029 4.583 4.556 -0.003 0.000 0.303 5 H C -1.708 173.622 175.328 0.004 0.000 1.023 5 H CA -1.546 54.448 56.048 -0.090 0.000 1.473 5 H CB 1.004 30.698 29.762 -0.114 0.000 1.498 5 H HN -0.134 nan 8.280 nan 0.000 0.549 6 P HA -0.250 nan 4.420 nan 0.000 0.218 6 P C 1.027 178.284 177.300 -0.070 0.000 1.154 6 P CA 1.467 64.444 63.100 -0.204 0.000 0.872 6 P CB 0.353 31.901 31.700 -0.253 0.000 0.790 7 E N -1.688 118.477 120.200 -0.059 0.000 2.150 7 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 7 E C 1.945 178.514 176.600 -0.052 0.000 0.985 7 E CA 0.921 57.364 56.400 0.071 0.000 0.814 7 E CB -0.838 28.892 29.700 0.049 0.000 0.752 7 E HN 0.347 nan 8.360 nan 0.000 0.466 8 F N 0.805 120.626 119.950 -0.215 0.000 2.186 8 F HA -0.143 4.383 4.527 -0.003 0.000 0.299 8 F C 2.217 177.821 175.800 -0.327 0.000 1.090 8 F CA 0.665 58.358 58.000 -0.512 0.000 1.307 8 F CB -0.247 38.222 39.000 -0.885 0.000 1.019 8 F HN 0.013 nan 8.300 nan 0.000 0.489 9 L N 0.077 121.341 121.223 0.069 0.000 2.056 9 L HA -0.187 4.151 4.340 -0.003 0.000 0.207 9 L C 2.060 179.026 176.870 0.160 0.000 1.078 9 L CA 1.788 56.729 54.840 0.168 0.000 0.749 9 L CB -1.312 40.820 42.059 0.122 0.000 0.901 9 L HN 0.190 nan 8.230 nan 0.000 0.433 10 K N -0.075 120.402 120.400 0.127 0.000 2.366 10 K HA 0.104 4.422 4.320 -0.003 0.000 0.198 10 K C 0.920 177.636 176.600 0.193 0.000 1.044 10 K CA 0.160 56.540 56.287 0.155 0.000 0.973 10 K CB 0.042 32.642 32.500 0.167 0.000 0.767 10 K HN 0.192 nan 8.250 nan 0.000 0.475 11 A N 1.408 124.316 122.820 0.146 0.000 2.545 11 A HA 0.287 4.606 4.320 -0.003 0.000 0.253 11 A C 1.077 178.758 177.584 0.162 0.000 1.074 11 A CA 0.715 52.830 52.037 0.131 0.000 0.760 11 A CB -0.682 18.218 19.000 -0.168 0.000 1.005 11 A HN 0.508 nan 8.150 nan 0.000 0.506 12 G N 2.566 111.500 108.800 0.223 0.000 2.341 12 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.292 12 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.292 12 G C 0.735 175.828 174.900 0.321 0.000 1.021 12 G CA 0.826 46.120 45.100 0.324 0.000 0.905 12 G HN 0.868 nan 8.290 nan 0.000 0.508 13 K N -0.183 120.350 120.400 0.221 0.000 2.432 13 K HA 0.080 4.398 4.320 -0.003 0.000 0.196 13 K C 1.124 177.806 176.600 0.138 0.000 1.038 13 K CA 1.429 57.821 56.287 0.174 0.000 0.986 13 K CB 0.115 32.697 32.500 0.137 0.000 0.782 13 K HN 0.909 nan 8.250 nan 0.000 0.485 14 E N -0.723 119.558 120.200 0.134 0.000 2.409 14 E HA 0.270 4.618 4.350 -0.003 0.000 0.280 14 E C -3.115 173.526 176.600 0.068 0.000 1.079 14 E CA -2.218 54.231 56.400 0.082 0.000 0.840 14 E CB 0.986 30.717 29.700 0.052 0.000 1.309 14 E HN -0.280 nan 8.360 nan 0.000 0.447 15 P HA 0.384 nan 4.420 nan 0.000 0.268 15 P C -0.058 177.239 177.300 -0.005 0.000 1.205 15 P CA 0.829 63.931 63.100 0.004 0.000 0.771 15 P CB 0.866 32.555 31.700 -0.018 0.000 0.858 16 G N 1.187 109.975 108.800 -0.021 0.000 2.339 16 G HA2 0.261 4.219 3.960 -0.003 0.000 0.275 16 G HA3 0.261 4.219 3.960 -0.003 0.000 0.275 16 G C -2.370 172.487 174.900 -0.072 0.000 1.323 16 G CA -0.660 44.410 45.100 -0.051 0.000 0.927 16 G HN 0.638 nan 8.290 nan 0.000 0.486 17 L N 0.660 121.834 121.223 -0.082 0.000 2.385 17 L HA 0.779 5.117 4.340 -0.003 0.000 0.273 17 L C -0.897 175.971 176.870 -0.004 0.000 0.990 17 L CA -0.476 54.306 54.840 -0.097 0.000 0.821 17 L CB 1.463 43.415 42.059 -0.179 0.000 1.279 17 L HN 0.834 nan 8.230 nan 0.000 0.412 18 Q N 5.151 124.899 119.800 -0.086 0.000 2.337 18 Q HA 0.659 4.997 4.340 -0.003 0.000 0.270 18 Q C -1.158 174.448 176.000 -0.655 0.000 1.043 18 Q CA -0.353 55.251 55.803 -0.333 0.000 0.794 18 Q CB 3.288 31.800 28.738 -0.378 0.000 1.281 18 Q HN 0.579 nan 8.270 nan 0.000 0.446 19 I N 1.480 121.532 120.570 -0.864 0.000 2.569 19 I HA 0.555 4.723 4.170 -0.003 0.000 0.296 19 I C -0.845 174.796 176.117 -0.792 0.000 1.028 19 I CA -0.780 60.096 61.300 -0.708 0.000 1.082 19 I CB 1.604 39.095 38.000 -0.849 0.000 1.264 19 I HN 0.411 nan 8.210 nan 0.000 0.429 20 W N 3.719 125.074 121.300 0.092 0.000 3.033 20 W HA 0.540 5.199 4.660 -0.003 0.000 0.336 20 W C -0.561 176.041 176.519 0.139 0.000 1.173 20 W CA -0.751 56.637 57.345 0.072 0.000 1.185 20 W CB 2.216 31.664 29.460 -0.021 0.000 1.425 20 W HN 0.335 nan 8.180 nan 0.000 0.536 21 R N 1.019 121.654 120.500 0.224 0.000 2.637 21 R HA 0.571 4.910 4.340 -0.003 0.000 0.291 21 R C -1.001 175.273 176.300 -0.043 0.000 0.963 21 R CA -0.536 55.502 56.100 -0.104 0.000 0.901 21 R CB 2.007 32.117 30.300 -0.316 0.000 1.160 21 R HN 0.270 nan 8.270 nan 0.000 0.457 22 V N 3.920 123.796 119.914 -0.065 0.000 2.508 22 V HA 0.142 4.261 4.120 -0.003 0.000 0.281 22 V C -0.167 175.887 176.094 -0.067 0.000 1.041 22 V CA 0.313 62.612 62.300 -0.002 0.000 1.016 22 V CB 1.056 32.925 31.823 0.077 0.000 0.984 22 V HN 0.805 nan 8.190 nan 0.000 0.478 23 E N 4.747 124.917 120.200 -0.049 0.000 2.460 23 E HA 0.338 4.686 4.350 -0.003 0.000 0.249 23 E C -0.809 175.743 176.600 -0.080 0.000 0.962 23 E CA -0.752 55.605 56.400 -0.072 0.000 0.787 23 E CB 1.062 30.743 29.700 -0.032 0.000 1.341 23 E HN 0.606 nan 8.360 nan 0.000 0.407 24 K N 2.188 122.466 120.400 -0.205 0.000 3.974 24 K HA -0.222 4.096 4.320 -0.003 0.000 0.280 24 K C -0.778 175.766 176.600 -0.094 0.000 0.949 24 K CA 0.546 56.661 56.287 -0.286 0.000 0.817 24 K CB -1.546 30.900 32.500 -0.090 0.000 1.535 24 K HN 0.765 nan 8.250 nan 0.000 0.444 25 F N -2.111 117.839 119.950 0.000 0.000 3.071 25 F HA -0.287 4.238 4.527 -0.003 0.000 0.295 25 F C 0.327 176.237 175.800 0.183 0.000 0.919 25 F CA 1.208 59.245 58.000 0.062 0.000 1.050 25 F CB -0.975 38.013 39.000 -0.021 0.000 1.040 25 F HN 0.588 nan 8.300 nan 0.000 0.692 26 D N -0.001 120.558 120.400 0.266 0.000 2.769 26 D HA 0.529 5.167 4.640 -0.003 0.000 0.219 26 D C -0.913 175.303 176.300 -0.140 0.000 1.245 26 D CA -0.550 53.499 54.000 0.083 0.000 0.801 26 D CB 1.167 42.024 40.800 0.095 0.000 1.598 26 D HN 0.083 nan 8.370 nan 0.000 0.485 27 L N 2.353 123.295 121.223 -0.469 0.000 2.349 27 L HA 0.629 4.967 4.340 -0.003 0.000 0.275 27 L C -0.544 176.318 176.870 -0.013 0.000 1.115 27 L CA -0.620 53.987 54.840 -0.388 0.000 0.820 27 L CB 1.249 42.846 42.059 -0.771 0.000 1.135 27 L HN 0.245 nan 8.230 nan 0.000 0.445 28 V N 4.160 124.156 119.914 0.136 0.000 2.623 28 V HA 0.350 4.468 4.120 -0.003 0.000 0.304 28 V C -2.291 173.997 176.094 0.323 0.000 1.054 28 V CA -1.577 60.851 62.300 0.214 0.000 0.882 28 V CB 2.142 34.035 31.823 0.116 0.000 1.002 28 V HN 0.609 nan 8.190 nan 0.000 0.424 29 P HA 0.192 nan 4.420 nan 0.000 0.276 29 P C -0.283 177.053 177.300 0.060 0.000 1.243 29 P CA 0.115 63.292 63.100 0.128 0.000 0.768 29 P CB 1.188 32.963 31.700 0.124 0.000 0.856 30 V N 6.582 126.496 119.914 -0.001 0.000 2.811 30 V HA 0.098 4.216 4.120 -0.003 0.000 0.302 30 V C -1.775 174.412 176.094 0.156 0.000 1.063 30 V CA -1.293 61.048 62.300 0.067 0.000 1.088 30 V CB -0.262 31.543 31.823 -0.030 0.000 0.982 30 V HN 0.540 nan 8.190 nan 0.000 0.485 31 P HA 0.095 nan 4.420 nan 0.000 0.267 31 P C 1.133 178.494 177.300 0.103 0.000 1.209 31 P CA 0.071 63.223 63.100 0.086 0.000 0.763 31 P CB 0.438 32.166 31.700 0.047 0.000 0.816 32 T N 0.524 115.013 114.554 -0.108 0.000 2.760 32 T HA -0.293 4.056 4.350 -0.003 0.000 0.269 32 T C 1.254 175.713 174.700 -0.402 0.000 1.047 32 T CA 1.929 63.689 62.100 -0.566 0.000 1.139 32 T CB -1.041 67.551 68.868 -0.459 0.000 0.855 32 T HN 0.492 nan 8.240 nan 0.000 0.471 33 N N 1.136 119.742 118.700 -0.157 0.000 2.494 33 N HA 0.058 4.796 4.740 -0.003 0.000 0.182 33 N C 1.354 176.840 175.510 -0.040 0.000 1.076 33 N CA 0.459 53.449 53.050 -0.101 0.000 0.908 33 N CB -0.600 37.843 38.487 -0.073 0.000 0.967 33 N HN 0.473 nan 8.380 nan 0.000 0.449 34 L N -0.420 120.819 121.223 0.026 0.000 2.700 34 L HA 0.288 4.626 4.340 -0.003 0.000 0.234 34 L C -0.395 176.474 176.870 -0.002 0.000 1.156 34 L CA -0.529 54.308 54.840 -0.006 0.000 0.946 34 L CB -0.315 41.730 42.059 -0.022 0.000 1.216 34 L HN 0.052 nan 8.230 nan 0.000 0.493 35 Y N 0.929 121.122 120.300 -0.178 0.000 2.544 35 Y HA 0.320 4.868 4.550 -0.003 0.000 0.330 35 Y C 1.431 177.235 175.900 -0.161 0.000 1.136 35 Y CA 0.594 58.594 58.100 -0.166 0.000 1.417 35 Y CB 0.574 38.995 38.460 -0.066 0.000 1.229 35 Y HN 0.242 nan 8.280 nan 0.000 0.532 36 G N 2.484 111.110 108.800 -0.290 0.000 2.307 36 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.210 36 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.210 36 G C -0.415 174.143 174.900 -0.569 0.000 1.005 36 G CA -0.274 44.549 45.100 -0.461 0.000 0.634 36 G HN 0.525 nan 8.290 nan 0.000 0.496 37 D N 1.169 121.210 120.400 -0.598 0.000 2.396 37 D HA 0.607 5.245 4.640 -0.003 0.000 0.225 37 D C -0.469 175.379 176.300 -0.753 0.000 1.121 37 D CA 0.035 53.728 54.000 -0.513 0.000 0.853 37 D CB 0.443 41.016 40.800 -0.379 0.000 1.043 37 D HN 0.153 nan 8.370 nan 0.000 0.500 38 F N 1.539 121.186 119.950 -0.506 0.000 2.436 38 F HA 0.393 4.919 4.527 -0.003 0.000 0.340 38 F C 0.371 176.120 175.800 -0.084 0.000 1.113 38 F CA -1.025 56.675 58.000 -0.501 0.000 1.022 38 F CB 0.870 39.291 39.000 -0.965 0.000 1.128 38 F HN 0.178 nan 8.300 nan 0.000 0.466 39 F N 1.721 121.938 119.950 0.446 0.000 2.472 39 F HA 0.094 4.619 4.527 -0.003 0.000 0.364 39 F C 1.805 177.934 175.800 0.548 0.000 1.090 39 F CA -0.228 58.022 58.000 0.417 0.000 1.188 39 F CB 1.032 40.233 39.000 0.336 0.000 1.105 39 F HN 0.624 nan 8.300 nan 0.000 0.536 40 T N -0.827 114.077 114.554 0.584 0.000 3.051 40 T HA -0.062 4.287 4.350 -0.003 0.000 0.269 40 T C 1.665 176.539 174.700 0.290 0.000 1.127 40 T CA 0.824 63.183 62.100 0.432 0.000 1.107 40 T CB -0.247 68.753 68.868 0.220 0.000 0.898 40 T HN 0.706 nan 8.240 nan 0.000 0.517 41 G N 0.304 109.290 108.800 0.311 0.000 3.371 41 G HA2 0.394 4.352 3.960 -0.003 0.000 0.248 41 G HA3 0.394 4.352 3.960 -0.003 0.000 0.248 41 G C -0.656 174.339 174.900 0.159 0.000 1.161 41 G CA -0.433 44.771 45.100 0.173 0.000 0.796 41 G HN 0.397 nan 8.290 nan 0.000 0.539 42 D N -0.855 119.713 120.400 0.280 0.000 2.579 42 D HA 0.650 5.288 4.640 -0.003 0.000 0.257 42 D C -0.623 175.857 176.300 0.299 0.000 1.176 42 D CA -0.306 53.814 54.000 0.199 0.000 0.914 42 D CB 1.874 42.749 40.800 0.126 0.000 1.431 42 D HN 0.081 nan 8.370 nan 0.000 0.454 43 A N 0.671 123.583 122.820 0.153 0.000 2.330 43 A HA 0.707 5.026 4.320 -0.003 0.000 0.327 43 A C -1.449 176.284 177.584 0.249 0.000 1.155 43 A CA -0.419 51.787 52.037 0.281 0.000 0.803 43 A CB 0.549 19.653 19.000 0.173 0.000 1.208 43 A HN 0.438 nan 8.150 nan 0.000 0.477 44 Y N 0.169 120.784 120.300 0.525 0.000 2.650 44 Y HA 0.660 5.208 4.550 -0.003 0.000 0.331 44 Y C 0.030 176.224 175.900 0.491 0.000 1.082 44 Y CA -0.932 57.477 58.100 0.515 0.000 1.171 44 Y CB 2.191 41.047 38.460 0.659 0.000 1.326 44 Y HN 0.417 nan 8.280 nan 0.000 0.513 45 V N 2.624 122.929 119.914 0.651 0.000 2.686 45 V HA 0.483 4.602 4.120 -0.003 0.000 0.306 45 V C -1.198 175.277 176.094 0.636 0.000 1.065 45 V CA -0.698 61.949 62.300 0.578 0.000 0.894 45 V CB 1.818 33.893 31.823 0.419 0.000 1.004 45 V HN 0.437 nan 8.190 nan 0.000 0.424 46 I N 5.449 126.372 120.570 0.588 0.000 2.498 46 I HA 0.566 4.735 4.170 -0.003 0.000 0.290 46 I C -0.892 175.522 176.117 0.496 0.000 1.032 46 I CA -0.508 61.102 61.300 0.518 0.000 1.073 46 I CB 1.866 40.243 38.000 0.629 0.000 1.251 46 I HN 0.452 nan 8.210 nan 0.000 0.426 47 L N 6.443 127.902 121.223 0.394 0.000 2.343 47 L HA 0.630 4.968 4.340 -0.003 0.000 0.278 47 L C -0.684 176.293 176.870 0.179 0.000 0.996 47 L CA -0.747 54.304 54.840 0.353 0.000 0.831 47 L CB 0.999 43.325 42.059 0.444 0.000 1.232 47 L HN 0.454 nan 8.230 nan 0.000 0.413 48 K N 2.960 123.445 120.400 0.141 0.000 2.253 48 K HA 0.555 4.873 4.320 -0.003 0.000 0.277 48 K C -0.906 175.758 176.600 0.106 0.000 1.053 48 K CA -0.067 56.181 56.287 -0.065 0.000 0.892 48 K CB 0.778 33.048 32.500 -0.384 0.000 1.102 48 K HN 0.691 nan 8.250 nan 0.000 0.469 49 T N 3.910 118.516 114.554 0.087 0.000 2.743 49 T HA 0.392 4.740 4.350 -0.003 0.000 0.292 49 T C -0.707 173.979 174.700 -0.024 0.000 0.972 49 T CA -0.678 61.474 62.100 0.088 0.000 0.967 49 T CB 0.756 69.731 68.868 0.178 0.000 0.926 49 T HN 0.240 nan 8.240 nan 0.000 0.459 50 V N 3.520 123.392 119.914 -0.071 0.000 2.555 50 V HA 0.407 4.526 4.120 -0.003 0.000 0.302 50 V C 0.056 176.103 176.094 -0.079 0.000 1.038 50 V CA -1.100 61.167 62.300 -0.055 0.000 0.887 50 V CB 1.807 33.618 31.823 -0.020 0.000 0.991 50 V HN 0.723 nan 8.190 nan 0.000 0.434 51 Q N 3.927 123.696 119.800 -0.052 0.000 2.307 51 Q HA 0.372 4.711 4.340 -0.003 0.000 0.261 51 Q C -0.866 175.111 176.000 -0.039 0.000 1.051 51 Q CA 0.375 56.149 55.803 -0.048 0.000 0.911 51 Q CB 0.369 29.089 28.738 -0.030 0.000 1.227 51 Q HN 0.672 nan 8.270 nan 0.000 0.418 52 L N 4.599 125.794 121.223 -0.047 0.000 2.418 52 L HA 0.320 4.658 4.340 -0.003 0.000 0.265 52 L C 1.632 178.490 176.870 -0.020 0.000 1.143 52 L CA -0.426 54.395 54.840 -0.031 0.000 0.809 52 L CB 0.803 42.840 42.059 -0.036 0.000 1.124 52 L HN 0.798 nan 8.230 nan 0.000 0.456 53 R N 1.025 121.518 120.500 -0.012 0.000 2.152 53 R HA -0.154 4.184 4.340 -0.003 0.000 0.232 53 R C 1.127 177.423 176.300 -0.006 0.000 1.117 53 R CA 1.580 57.676 56.100 -0.007 0.000 0.981 53 R CB -0.606 29.693 30.300 -0.003 0.000 0.870 53 R HN 0.755 nan 8.270 nan 0.000 0.451 54 N N 0.536 119.232 118.700 -0.007 0.000 2.575 54 N HA 0.026 4.764 4.740 -0.003 0.000 0.192 54 N C 1.099 176.605 175.510 -0.006 0.000 1.200 54 N CA 0.869 53.916 53.050 -0.005 0.000 0.897 54 N CB 0.359 38.844 38.487 -0.003 0.000 0.990 54 N HN 0.527 nan 8.380 nan 0.000 0.449 55 G N -1.046 107.748 108.800 -0.009 0.000 2.284 55 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.247 55 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.247 55 G C 0.244 175.136 174.900 -0.014 0.000 1.012 55 G CA 0.290 45.385 45.100 -0.008 0.000 0.618 55 G HN 0.614 nan 8.290 nan 0.000 0.521 56 N N -0.010 118.677 118.700 -0.021 0.000 2.366 56 N HA 0.671 5.410 4.740 -0.003 0.000 0.277 56 N C 0.358 175.822 175.510 -0.077 0.000 1.275 56 N CA -0.130 52.900 53.050 -0.033 0.000 0.964 56 N CB 0.344 38.817 38.487 -0.024 0.000 1.167 56 N HN 0.332 nan 8.380 nan 0.000 0.568 57 L N 0.584 121.721 121.223 -0.144 0.000 2.330 57 L HA 0.425 4.763 4.340 -0.003 0.000 0.271 57 L C 0.259 176.886 176.870 -0.405 0.000 1.013 57 L CA -0.706 53.956 54.840 -0.297 0.000 0.816 57 L CB 1.845 43.637 42.059 -0.446 0.000 1.287 57 L HN 0.460 nan 8.230 nan 0.000 0.435 58 Q N 1.248 120.820 119.800 -0.380 0.000 2.282 58 Q HA 0.442 4.780 4.340 -0.003 0.000 0.260 58 Q C -1.957 173.840 176.000 -0.339 0.000 0.964 58 Q CA -0.529 55.118 55.803 -0.261 0.000 0.880 58 Q CB 1.625 30.320 28.738 -0.073 0.000 1.286 58 Q HN 0.514 nan 8.270 nan 0.000 0.445 59 Y N 1.785 122.147 120.300 0.103 0.000 2.409 59 Y HA 0.369 4.917 4.550 -0.003 0.000 0.343 59 Y C -1.026 174.973 175.900 0.165 0.000 0.973 59 Y CA -0.947 57.229 58.100 0.126 0.000 1.064 59 Y CB 2.196 40.728 38.460 0.119 0.000 1.207 59 Y HN 0.636 nan 8.280 nan 0.000 0.452 60 D N 3.296 123.932 120.400 0.394 0.000 2.575 60 D HA 0.379 5.017 4.640 -0.003 0.000 0.250 60 D C -1.224 175.327 176.300 0.418 0.000 1.279 60 D CA -0.302 53.942 54.000 0.406 0.000 0.925 60 D CB 1.564 42.666 40.800 0.503 0.000 1.261 60 D HN 0.319 nan 8.370 nan 0.000 0.567 61 L N 3.251 124.659 121.223 0.309 0.000 2.264 61 L HA 0.397 4.735 4.340 -0.003 0.000 0.289 61 L C -0.286 176.735 176.870 0.251 0.000 1.044 61 L CA -0.570 54.456 54.840 0.309 0.000 0.807 61 L CB 0.727 42.919 42.059 0.221 0.000 1.192 61 L HN 0.393 nan 8.230 nan 0.000 0.425 62 H N 4.113 123.422 119.070 0.399 0.000 2.539 62 H HA 0.253 4.808 4.556 -0.003 0.000 0.332 62 H C -1.192 174.297 175.328 0.269 0.000 1.031 62 H CA -0.572 55.625 56.048 0.249 0.000 1.206 62 H CB 1.545 31.350 29.762 0.072 0.000 1.446 62 H HN 0.487 nan 8.280 nan 0.000 0.496 63 Y N 0.598 121.026 120.300 0.213 0.000 2.342 63 Y HA 0.287 4.836 4.550 -0.003 0.000 0.338 63 Y C -0.776 175.240 175.900 0.194 0.000 0.965 63 Y CA -1.440 56.799 58.100 0.232 0.000 1.159 63 Y CB 0.690 39.258 38.460 0.181 0.000 1.157 63 Y HN 0.501 nan 8.280 nan 0.000 0.486 64 W N 6.973 128.350 121.300 0.127 0.000 2.390 64 W HA 0.639 5.298 4.660 -0.002 0.000 0.312 64 W C -1.711 174.900 176.519 0.154 0.000 1.123 64 W CA -1.315 56.035 57.345 0.008 0.000 1.202 64 W CB 1.130 30.585 29.460 -0.007 0.000 1.251 64 W HN 0.614 nan 8.180 nan 0.000 0.511 65 L N 7.552 128.407 121.223 -0.613 0.000 2.294 65 L HA 0.473 4.812 4.340 -0.003 0.000 0.283 65 L C 1.041 177.290 176.870 -1.035 0.000 1.015 65 L CA -0.930 53.595 54.840 -0.525 0.000 0.831 65 L CB 0.661 42.544 42.059 -0.294 0.000 1.217 65 L HN 0.630 nan 8.230 nan 0.000 0.420 66 G N 1.049 109.373 108.800 -0.793 0.000 2.594 66 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.243 66 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.243 66 G C 0.693 175.398 174.900 -0.325 0.000 1.229 66 G CA -0.216 44.508 45.100 -0.626 0.000 0.843 66 G HN 0.713 nan 8.290 nan 0.000 0.578 67 N N 0.125 118.694 118.700 -0.218 0.000 2.142 67 N HA -0.095 4.644 4.740 -0.003 0.000 0.186 67 N C 1.804 177.280 175.510 -0.056 0.000 1.023 67 N CA 1.504 54.479 53.050 -0.125 0.000 0.852 67 N CB 0.048 38.483 38.487 -0.086 0.000 0.998 67 N HN 0.552 nan 8.380 nan 0.000 0.424 68 E N -0.353 119.840 120.200 -0.011 0.000 2.465 68 E HA 0.114 4.462 4.350 -0.003 0.000 0.191 68 E C 0.106 176.720 176.600 0.023 0.000 1.053 68 E CA -0.213 56.197 56.400 0.016 0.000 0.869 68 E CB -0.283 29.443 29.700 0.044 0.000 0.977 68 E HN 0.496 nan 8.360 nan 0.000 0.483 69 C N 0.982 120.290 119.300 0.012 0.000 2.662 69 C HA 0.455 4.913 4.460 -0.003 0.000 0.420 69 C C 1.118 176.115 174.990 0.011 0.000 1.314 69 C CA -1.273 57.758 59.018 0.022 0.000 1.963 69 C CB 0.079 27.835 27.740 0.026 0.000 2.686 69 C HN 0.331 nan 8.230 nan 0.000 0.609 70 S N 2.291 117.998 115.700 0.011 0.000 2.624 70 S HA 0.146 4.614 4.470 -0.003 0.000 0.263 70 S C 0.841 175.471 174.600 0.050 0.000 1.287 70 S CA -0.066 58.155 58.200 0.036 0.000 0.990 70 S CB 0.770 63.990 63.200 0.034 0.000 0.950 70 S HN 0.978 nan 8.310 nan 0.000 0.561 71 Q N 0.752 120.631 119.800 0.131 0.000 2.119 71 Q HA -0.196 4.142 4.340 -0.003 0.000 0.201 71 Q C 1.565 177.650 176.000 0.142 0.000 0.972 71 Q CA 1.838 57.734 55.803 0.155 0.000 0.847 71 Q CB -0.317 28.545 28.738 0.207 0.000 0.903 71 Q HN 0.919 nan 8.270 nan 0.000 0.433 72 D N -0.144 120.305 120.400 0.081 0.000 2.178 72 D HA -0.225 4.413 4.640 -0.003 0.000 0.201 72 D C 1.171 177.333 176.300 -0.230 0.000 0.980 72 D CA 1.314 55.154 54.000 -0.265 0.000 0.842 72 D CB -0.239 39.923 40.800 -1.063 0.000 0.948 72 D HN 0.461 nan 8.370 nan 0.000 0.472 73 E N 0.594 120.693 120.200 -0.169 0.000 2.076 73 E HA -0.105 4.243 4.350 -0.003 0.000 0.190 73 E C 2.436 179.034 176.600 -0.003 0.000 0.979 73 E CA 1.291 57.633 56.400 -0.097 0.000 0.807 73 E CB 0.007 29.665 29.700 -0.070 0.000 0.761 73 E HN 0.414 nan 8.360 nan 0.000 0.454 74 S N 0.489 116.198 115.700 0.014 0.000 2.368 74 S HA -0.086 4.382 4.470 -0.003 0.000 0.224 74 S C 2.208 176.825 174.600 0.028 0.000 1.029 74 S CA 1.053 59.282 58.200 0.047 0.000 0.988 74 S CB -0.653 62.569 63.200 0.037 0.000 0.838 74 S HN 0.288 nan 8.310 nan 0.000 0.462 75 G N 1.478 110.281 108.800 0.004 0.000 2.402 75 G HA2 0.116 4.074 3.960 -0.003 0.000 0.216 75 G HA3 0.116 4.074 3.960 -0.003 0.000 0.216 75 G C 1.710 176.543 174.900 -0.112 0.000 1.162 75 G CA 0.814 45.895 45.100 -0.032 0.000 0.777 75 G HN 0.783 nan 8.290 nan 0.000 0.539 76 A N 1.382 124.133 122.820 -0.115 0.000 1.883 76 A HA 0.197 4.515 4.320 -0.003 0.000 0.217 76 A C 2.857 180.336 177.584 -0.176 0.000 1.186 76 A CA 2.470 54.353 52.037 -0.257 0.000 0.624 76 A CB -1.002 17.946 19.000 -0.086 0.000 0.822 76 A HN 0.857 nan 8.150 nan 0.000 0.444 77 A N -0.066 122.791 122.820 0.061 0.000 1.873 77 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 77 A C 2.561 180.076 177.584 -0.115 0.000 1.193 77 A CA 2.774 54.905 52.037 0.158 0.000 0.629 77 A CB -1.238 17.912 19.000 0.251 0.000 0.826 77 A HN 1.209 nan 8.150 nan 0.000 0.447 78 A N -0.405 122.216 122.820 -0.332 0.000 1.902 78 A HA -0.084 4.234 4.320 -0.003 0.000 0.217 78 A C 2.168 179.521 177.584 -0.384 0.000 1.181 78 A CA 1.590 53.237 52.037 -0.651 0.000 0.623 78 A CB -0.607 18.135 19.000 -0.430 0.000 0.818 78 A HN 0.524 nan 8.150 nan 0.000 0.443 79 I N -1.760 118.633 120.570 -0.294 0.000 2.252 79 I HA -0.239 3.930 4.170 -0.003 0.000 0.245 79 I C 2.297 178.304 176.117 -0.184 0.000 1.102 79 I CA 1.354 62.494 61.300 -0.268 0.000 1.385 79 I CB -0.421 37.367 38.000 -0.354 0.000 1.064 79 I HN 0.358 nan 8.210 nan 0.000 0.414 80 F N 0.758 120.660 119.950 -0.080 0.000 2.171 80 F HA -0.221 4.305 4.527 -0.002 0.000 0.300 80 F C 2.684 178.439 175.800 -0.074 0.000 1.090 80 F CA 1.320 59.289 58.000 -0.051 0.000 1.293 80 F CB -0.601 38.354 39.000 -0.075 0.000 1.013 80 F HN 0.018 nan 8.300 nan 0.000 0.486 81 T N -0.482 114.105 114.554 0.055 0.000 2.821 81 T HA -0.122 4.226 4.350 -0.003 0.000 0.267 81 T C 2.077 176.781 174.700 0.008 0.000 1.046 81 T CA 1.102 63.212 62.100 0.016 0.000 1.139 81 T CB -0.410 68.431 68.868 -0.046 0.000 0.871 81 T HN 0.032 nan 8.240 nan 0.000 0.454 82 V N 1.462 121.354 119.914 -0.036 0.000 2.515 82 V HA -0.162 3.956 4.120 -0.003 0.000 0.250 82 V C 2.536 178.661 176.094 0.052 0.000 1.058 82 V CA 1.491 63.784 62.300 -0.011 0.000 1.064 82 V CB -0.600 31.192 31.823 -0.051 0.000 0.675 82 V HN 0.507 nan 8.190 nan 0.000 0.461 83 Q N -0.836 119.026 119.800 0.104 0.000 2.062 83 Q HA -0.057 4.281 4.340 -0.003 0.000 0.196 83 Q C 2.353 178.544 176.000 0.320 0.000 0.967 83 Q CA 1.006 56.932 55.803 0.204 0.000 0.832 83 Q CB -0.151 28.755 28.738 0.280 0.000 0.899 83 Q HN 0.382 nan 8.270 nan 0.000 0.442 84 L N 1.277 122.642 121.223 0.237 0.000 2.079 84 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 84 L C 1.944 178.882 176.870 0.114 0.000 1.081 84 L CA 1.832 56.720 54.840 0.079 0.000 0.752 84 L CB -1.007 40.928 42.059 -0.206 0.000 0.896 84 L HN 0.302 nan 8.230 nan 0.000 0.433 85 D N -0.191 120.261 120.400 0.088 0.000 2.084 85 D HA -0.200 4.438 4.640 -0.003 0.000 0.194 85 D C 1.731 178.086 176.300 0.092 0.000 0.990 85 D CA 1.318 55.362 54.000 0.072 0.000 0.826 85 D CB 0.178 41.012 40.800 0.058 0.000 0.971 85 D HN 0.219 nan 8.370 nan 0.000 0.453 86 D N -0.879 119.586 120.400 0.109 0.000 2.123 86 D HA -0.206 4.432 4.640 -0.003 0.000 0.196 86 D C 1.862 178.236 176.300 0.124 0.000 0.992 86 D CA 0.792 54.850 54.000 0.098 0.000 0.833 86 D CB -0.621 40.233 40.800 0.089 0.000 0.954 86 D HN 0.361 nan 8.370 nan 0.000 0.455 87 Y N 1.055 121.403 120.300 0.080 0.000 2.207 87 Y HA -0.107 4.441 4.550 -0.003 0.000 0.287 87 Y C 1.559 177.488 175.900 0.049 0.000 1.156 87 Y CA 1.195 59.353 58.100 0.097 0.000 1.182 87 Y CB -0.097 38.514 38.460 0.252 0.000 0.979 87 Y HN -0.083 nan 8.280 nan 0.000 0.521 88 L N 1.281 122.550 121.223 0.077 0.000 2.928 88 L HA 0.154 4.492 4.340 -0.003 0.000 0.236 88 L C -0.212 176.671 176.870 0.022 0.000 1.290 88 L CA 0.089 54.913 54.840 -0.028 0.000 1.099 88 L CB -1.059 40.898 42.059 -0.170 0.000 1.437 88 L HN 0.308 nan 8.230 nan 0.000 0.493 89 N N 0.326 119.025 118.700 -0.001 0.000 2.740 89 N HA -0.219 4.519 4.740 -0.003 0.000 0.248 89 N C 1.127 176.665 175.510 0.047 0.000 1.062 89 N CA 0.439 53.500 53.050 0.018 0.000 0.704 89 N CB -1.128 37.370 38.487 0.018 0.000 0.968 89 N HN 0.663 nan 8.380 nan 0.000 0.547 90 G N -0.648 108.184 108.800 0.052 0.000 2.244 90 G HA2 -0.431 3.527 3.960 -0.003 0.000 0.274 90 G HA3 -0.431 3.527 3.960 -0.003 0.000 0.274 90 G C 1.040 175.985 174.900 0.074 0.000 1.002 90 G CA 1.092 46.225 45.100 0.056 0.000 0.740 90 G HN 0.634 nan 8.290 nan 0.000 0.516 91 R N 0.179 120.745 120.500 0.109 0.000 2.119 91 R HA 0.386 4.725 4.340 -0.003 0.000 0.222 91 R C 1.931 178.336 176.300 0.176 0.000 1.088 91 R CA 0.730 56.919 56.100 0.148 0.000 0.984 91 R CB -0.040 30.387 30.300 0.212 0.000 0.884 91 R HN 0.580 nan 8.270 nan 0.000 0.447 92 A N 1.299 124.235 122.820 0.192 0.000 2.425 92 A HA 0.296 4.614 4.320 -0.003 0.000 0.242 92 A C 0.073 177.723 177.584 0.109 0.000 1.077 92 A CA -0.273 51.885 52.037 0.203 0.000 0.781 92 A CB 0.562 19.666 19.000 0.174 0.000 1.020 92 A HN 0.007 nan 8.150 nan 0.000 0.494 93 V N 2.774 122.745 119.914 0.095 0.000 2.394 93 V HA 0.217 4.336 4.120 -0.003 0.000 0.282 93 V C 0.170 176.133 176.094 -0.218 0.000 1.031 93 V CA -0.377 61.889 62.300 -0.057 0.000 0.881 93 V CB 1.018 32.820 31.823 -0.034 0.000 0.982 93 V HN 0.941 nan 8.190 nan 0.000 0.451 94 Q N 4.427 124.083 119.800 -0.241 0.000 2.267 94 Q HA 0.428 4.767 4.340 -0.003 0.000 0.255 94 Q C -0.885 174.880 176.000 -0.392 0.000 0.923 94 Q CA -0.286 55.422 55.803 -0.158 0.000 0.925 94 Q CB 1.098 29.848 28.738 0.019 0.000 1.195 94 Q HN 0.701 nan 8.270 nan 0.000 0.417 95 H N 1.853 120.888 119.070 -0.057 0.000 2.609 95 H HA 0.315 4.869 4.556 -0.003 0.000 0.344 95 H C -0.833 174.277 175.328 -0.363 0.000 1.040 95 H CA -0.621 55.316 56.048 -0.186 0.000 1.216 95 H CB 1.795 31.312 29.762 -0.407 0.000 1.529 95 H HN 0.439 nan 8.280 nan 0.000 0.519 96 R N 2.625 122.922 120.500 -0.339 0.000 2.229 96 R HA 0.142 4.481 4.340 -0.003 0.000 0.332 96 R C -0.865 175.195 176.300 -0.399 0.000 0.989 96 R CA -0.486 55.147 56.100 -0.780 0.000 0.842 96 R CB 0.567 30.590 30.300 -0.462 0.000 1.119 96 R HN 0.565 nan 8.270 nan 0.000 0.456 97 E N 4.468 124.410 120.200 -0.429 0.000 2.114 97 E HA 0.186 4.534 4.350 -0.003 0.000 0.266 97 E C -0.548 175.894 176.600 -0.264 0.000 0.896 97 E CA -0.641 55.621 56.400 -0.231 0.000 0.750 97 E CB 2.086 31.587 29.700 -0.331 0.000 1.121 97 E HN 0.305 nan 8.360 nan 0.000 0.413 98 V N 2.330 122.145 119.914 -0.165 0.000 2.785 98 V HA 0.110 4.228 4.120 -0.003 0.000 0.300 98 V C 0.716 176.736 176.094 -0.123 0.000 1.062 98 V CA -0.700 61.464 62.300 -0.227 0.000 1.029 98 V CB 1.469 33.234 31.823 -0.097 0.000 1.024 98 V HN 0.617 nan 8.190 nan 0.000 0.477 99 Q N 1.736 121.350 119.800 -0.311 0.000 2.255 99 Q HA 0.345 4.683 4.340 -0.003 0.000 0.280 99 Q C 1.118 177.168 176.000 0.083 0.000 1.068 99 Q CA 0.994 56.743 55.803 -0.091 0.000 0.911 99 Q CB 0.165 28.697 28.738 -0.344 0.000 1.157 99 Q HN 1.157 nan 8.270 nan 0.000 0.380 100 G N 3.646 112.535 108.800 0.148 0.000 2.241 100 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.244 100 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.244 100 G C 0.010 174.676 174.900 -0.390 0.000 0.998 100 G CA 0.165 45.213 45.100 -0.087 0.000 0.621 100 G HN 0.634 nan 8.290 nan 0.000 0.519 101 F N 2.046 122.042 119.950 0.076 0.000 2.818 101 F HA 0.510 5.036 4.527 -0.002 0.000 0.369 101 F C 0.496 176.337 175.800 0.068 0.000 1.327 101 F CA -0.813 57.217 58.000 0.050 0.000 1.211 101 F CB 0.666 39.669 39.000 0.005 0.000 1.036 101 F HN 0.011 nan 8.300 nan 0.000 0.510 102 E N 0.478 120.815 120.200 0.228 0.000 2.390 102 E HA 0.290 4.638 4.350 -0.003 0.000 0.261 102 E C 0.404 177.107 176.600 0.172 0.000 1.076 102 E CA -0.272 56.276 56.400 0.246 0.000 0.905 102 E CB 0.551 30.485 29.700 0.390 0.000 0.984 102 E HN 0.243 nan 8.360 nan 0.000 0.427 103 S N 0.831 116.626 115.700 0.158 0.000 2.601 103 S HA 0.413 4.881 4.470 -0.003 0.000 0.271 103 S C 1.171 175.801 174.600 0.049 0.000 1.305 103 S CA -0.354 57.906 58.200 0.099 0.000 1.022 103 S CB 1.567 64.824 63.200 0.095 0.000 0.940 103 S HN 0.609 nan 8.310 nan 0.000 0.525 104 A N 2.759 125.586 122.820 0.012 0.000 1.903 104 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 104 A C 2.267 179.780 177.584 -0.118 0.000 1.191 104 A CA 2.553 54.569 52.037 -0.036 0.000 0.638 104 A CB -2.158 16.829 19.000 -0.022 0.000 0.823 104 A HN 0.934 nan 8.150 nan 0.000 0.451 105 T N -0.903 113.566 114.554 -0.142 0.000 2.635 105 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 105 T C 1.636 175.864 174.700 -0.787 0.000 1.040 105 T CA 1.773 63.678 62.100 -0.327 0.000 1.156 105 T CB -0.480 68.270 68.868 -0.197 0.000 0.863 105 T HN 0.472 nan 8.240 nan 0.000 0.430 106 F N 1.576 121.067 119.950 -0.765 0.000 2.171 106 F HA 0.050 4.576 4.527 -0.002 0.000 0.300 106 F C 1.932 177.509 175.800 -0.372 0.000 1.090 106 F CA 0.848 58.351 58.000 -0.828 0.000 1.293 106 F CB -0.501 38.279 39.000 -0.367 0.000 1.013 106 F HN 0.064 nan 8.300 nan 0.000 0.486 107 L N -0.616 120.465 121.223 -0.237 0.000 2.156 107 L HA -0.066 4.273 4.340 -0.003 0.000 0.208 107 L C 2.733 179.512 176.870 -0.152 0.000 1.095 107 L CA 1.103 55.844 54.840 -0.166 0.000 0.770 107 L CB -1.500 40.506 42.059 -0.088 0.000 0.914 107 L HN 0.266 nan 8.230 nan 0.000 0.439 108 G N -0.893 107.757 108.800 -0.249 0.000 2.470 108 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.220 108 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.220 108 G C 1.236 176.055 174.900 -0.135 0.000 1.121 108 G CA 0.355 45.345 45.100 -0.184 0.000 0.766 108 G HN 0.246 nan 8.290 nan 0.000 0.553 109 Y N 0.263 120.411 120.300 -0.254 0.000 2.242 109 Y HA 0.148 4.696 4.550 -0.003 0.000 0.291 109 Y C 0.866 176.452 175.900 -0.524 0.000 1.137 109 Y CA -0.772 57.052 58.100 -0.459 0.000 1.181 109 Y CB -0.790 37.210 38.460 -0.767 0.000 0.989 109 Y HN 0.088 nan 8.280 nan 0.000 0.527 110 F N 1.078 120.978 119.950 -0.083 0.000 2.413 110 F HA 0.254 4.779 4.527 -0.003 0.000 0.359 110 F C 1.238 176.979 175.800 -0.098 0.000 1.122 110 F CA -0.629 57.306 58.000 -0.107 0.000 1.160 110 F CB 0.765 39.657 39.000 -0.179 0.000 1.146 110 F HN -0.156 nan 8.300 nan 0.000 0.514 111 K N 0.957 121.384 120.400 0.046 0.000 2.044 111 K HA -0.076 4.243 4.320 -0.003 0.000 0.204 111 K C 1.622 178.223 176.600 0.002 0.000 1.049 111 K CA 1.408 57.698 56.287 0.005 0.000 0.945 111 K CB -0.077 32.412 32.500 -0.018 0.000 0.724 111 K HN 0.592 nan 8.250 nan 0.000 0.440 112 S N 0.388 116.092 115.700 0.008 0.000 2.743 112 S HA 0.255 4.723 4.470 -0.003 0.000 0.230 112 S C 0.500 175.076 174.600 -0.041 0.000 0.950 112 S CA -0.154 58.035 58.200 -0.020 0.000 0.976 112 S CB -0.287 62.898 63.200 -0.025 0.000 0.779 112 S HN 0.444 nan 8.310 nan 0.000 0.487 113 G N 1.055 109.834 108.800 -0.035 0.000 2.767 113 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 113 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 113 G C -0.703 174.079 174.900 -0.196 0.000 1.213 113 G CA -0.488 44.549 45.100 -0.105 0.000 0.803 113 G HN 0.803 nan 8.290 nan 0.000 0.603 114 L N 1.664 122.682 121.223 -0.340 0.000 2.319 114 L HA 0.712 5.051 4.340 -0.003 0.000 0.280 114 L C 0.560 177.094 176.870 -0.560 0.000 1.099 114 L CA -0.724 53.755 54.840 -0.601 0.000 0.828 114 L CB 0.562 42.147 42.059 -0.789 0.000 1.150 114 L HN 0.722 nan 8.230 nan 0.000 0.442 115 K N 4.548 124.660 120.400 -0.479 0.000 2.203 115 K HA 0.412 4.730 4.320 -0.003 0.000 0.251 115 K C -1.619 174.768 176.600 -0.354 0.000 0.944 115 K CA -0.606 55.429 56.287 -0.421 0.000 0.829 115 K CB 1.352 33.697 32.500 -0.258 0.000 1.125 115 K HN 0.545 nan 8.250 nan 0.000 0.430 116 Y N 1.809 122.057 120.300 -0.087 0.000 2.457 116 Y HA 0.357 4.905 4.550 -0.003 0.000 0.333 116 Y C -0.219 175.661 175.900 -0.033 0.000 1.119 116 Y CA -0.920 57.167 58.100 -0.022 0.000 1.143 116 Y CB 1.799 40.298 38.460 0.066 0.000 1.230 116 Y HN 0.430 nan 8.280 nan 0.000 0.469 117 K N 1.384 121.881 120.400 0.162 0.000 2.535 117 K HA 0.429 4.747 4.320 -0.003 0.000 0.251 117 K C -1.485 175.255 176.600 0.234 0.000 0.942 117 K CA -1.235 55.103 56.287 0.085 0.000 0.798 117 K CB 1.875 34.297 32.500 -0.130 0.000 1.267 117 K HN 0.301 nan 8.250 nan 0.000 0.434 118 K N 1.450 121.994 120.400 0.240 0.000 2.319 118 K HA 0.396 4.714 4.320 -0.003 0.000 0.265 118 K C 0.633 177.471 176.600 0.397 0.000 1.000 118 K CA 1.187 57.637 56.287 0.272 0.000 0.943 118 K CB 0.920 33.523 32.500 0.172 0.000 0.950 118 K HN 1.008 nan 8.250 nan 0.000 0.485 119 G N -0.683 108.301 108.800 0.306 0.000 2.362 119 G HA2 0.310 4.268 3.960 -0.003 0.000 0.517 119 G HA3 0.310 4.268 3.960 -0.003 0.000 0.517 119 G C -0.476 174.421 174.900 -0.005 0.000 1.256 119 G CA -0.224 44.956 45.100 0.133 0.000 1.027 119 G HN 0.969 nan 8.290 nan 0.000 0.491 120 G N -2.489 106.063 108.800 -0.414 0.000 2.329 120 G HA2 0.550 4.508 3.960 -0.003 0.000 0.308 120 G HA3 0.550 4.508 3.960 -0.003 0.000 0.308 120 G C -0.369 174.360 174.900 -0.284 0.000 1.587 120 G CA 0.520 45.377 45.100 -0.404 0.000 0.978 120 G HN 2.100 nan 8.290 nan 0.000 0.685 121 V N 1.142 120.912 119.914 -0.241 0.000 2.872 121 V HA 0.512 4.631 4.120 -0.003 0.000 0.307 121 V C 1.390 177.416 176.094 -0.115 0.000 1.072 121 V CA 0.910 63.114 62.300 -0.159 0.000 1.148 121 V CB 0.831 32.578 31.823 -0.126 0.000 0.954 121 V HN 2.276 nan 8.190 nan 0.000 0.490 122 A N 5.067 127.830 122.820 -0.094 0.000 2.386 122 A HA 0.443 4.761 4.320 -0.003 0.000 0.246 122 A C 0.672 178.193 177.584 -0.104 0.000 1.089 122 A CA 0.664 52.657 52.037 -0.074 0.000 0.790 122 A CB 0.181 19.152 19.000 -0.049 0.000 1.042 122 A HN 1.304 nan 8.150 nan 0.000 0.497 123 S N -0.466 115.181 115.700 -0.088 0.000 2.593 123 S HA 0.387 4.855 4.470 -0.003 0.000 0.269 123 S C 1.387 175.866 174.600 -0.200 0.000 1.334 123 S CA 0.045 58.149 58.200 -0.160 0.000 1.015 123 S CB 0.789 63.969 63.200 -0.035 0.000 0.912 123 S HN 1.176 nan 8.310 nan 0.000 0.541 124 G N 2.425 110.953 108.800 -0.453 0.000 2.551 124 G HA2 0.131 4.090 3.960 -0.003 0.000 0.216 124 G HA3 0.131 4.090 3.960 -0.003 0.000 0.216 124 G C 0.422 175.349 174.900 0.045 0.000 1.137 124 G CA -0.254 44.651 45.100 -0.325 0.000 0.798 124 G HN 0.623 nan 8.290 nan 0.000 0.536 125 F N 0.000 120.030 119.950 0.133 0.000 2.286 125 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 125 F CA 0.000 58.097 58.000 0.161 0.000 1.383 125 F CB 0.000 39.060 39.000 0.101 0.000 1.145 125 F HN 0.000 nan 8.300 nan 0.000 0.574