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 2erj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELcDDDPPEI PHATFKAMAY KEGTMLNcEc KRGFRRIKSG SLYMLcTGSS DATA SEQUENCE SHSSWDNQcQ cTSSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXL DATA SEQUENCE PGHcREPPPW ENEATERIYH FVVGQMVYYQ cVQGYRALHR GPAESVcKMT DATA SEQUENCE HGKTRWTQPQ LIcTG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 L N 0.827 122.053 121.223 0.004 0.000 2.643 2 L HA 0.479 4.820 4.340 0.001 0.000 0.257 2 L C -1.378 175.518 176.870 0.042 0.000 0.922 2 L CA -0.194 54.667 54.840 0.036 0.000 0.909 2 L CB 1.754 43.822 42.059 0.016 0.000 1.424 2 L HN 0.538 nan 8.230 nan 0.000 0.422 3 c N 2.794 121.453 118.600 0.100 0.000 2.435 3 c HA 0.259 4.829 4.570 0.001 0.000 0.375 3 c C 1.583 175.769 174.090 0.160 0.000 1.281 3 c CA -0.507 55.886 56.329 0.106 0.000 1.963 3 c CB 0.677 43.279 42.510 0.153 0.000 2.490 3 c HN 0.917 nan 8.230 nan 0.000 0.557 4 D N 2.064 122.537 120.400 0.121 0.000 2.088 4 D HA -0.102 4.539 4.640 0.001 0.000 0.191 4 D C 0.712 177.116 176.300 0.174 0.000 0.992 4 D CA 1.771 55.841 54.000 0.117 0.000 0.831 4 D CB 0.010 40.863 40.800 0.089 0.000 0.973 4 D HN 0.863 nan 8.370 nan 0.000 0.447 5 D N -0.706 119.838 120.400 0.240 0.000 2.539 5 D HA 0.373 5.014 4.640 0.001 0.000 0.280 5 D C -0.263 176.290 176.300 0.421 0.000 1.208 5 D CA -0.705 53.456 54.000 0.268 0.000 1.088 5 D CB 0.398 41.332 40.800 0.224 0.000 1.149 5 D HN 0.161 nan 8.370 nan 0.000 0.596 6 D N -2.731 117.826 120.400 0.262 0.000 2.497 6 D HA 0.428 5.068 4.640 0.001 0.000 0.243 6 D C -2.764 173.176 176.300 -0.600 0.000 1.039 6 D CA -2.112 51.930 54.000 0.071 0.000 1.052 6 D CB -0.623 40.223 40.800 0.075 0.000 1.344 6 D HN 0.018 nan 8.370 nan 0.000 0.553 7 P HA 0.167 nan 4.420 nan 0.000 0.267 7 P C -2.407 174.516 177.300 -0.629 0.000 1.201 7 P CA -0.394 61.802 63.100 -1.506 0.000 0.775 7 P CB -0.488 30.111 31.700 -1.834 0.000 0.854 8 P HA 0.143 nan 4.420 nan 0.000 0.271 8 P C -0.660 176.624 177.300 -0.026 0.000 1.218 8 P CA 0.009 63.038 63.100 -0.119 0.000 0.780 8 P CB 0.439 32.086 31.700 -0.089 0.000 0.901 9 E N 1.727 121.943 120.200 0.026 0.000 2.180 9 E HA 0.231 4.582 4.350 0.001 0.000 0.283 9 E C -0.224 176.404 176.600 0.046 0.000 1.061 9 E CA -0.300 56.161 56.400 0.101 0.000 0.861 9 E CB 0.380 30.125 29.700 0.075 0.000 1.056 9 E HN 0.287 nan 8.360 nan 0.000 0.407 10 I N 5.407 126.026 120.570 0.082 0.000 2.321 10 I HA 0.204 4.374 4.170 0.001 0.000 0.291 10 I C -2.124 174.012 176.117 0.033 0.000 0.998 10 I CA -2.713 58.580 61.300 -0.012 0.000 1.227 10 I CB 0.973 38.892 38.000 -0.134 0.000 1.368 10 I HN 0.204 nan 8.210 nan 0.000 0.466 11 P HA 0.000 nan 4.420 nan 0.000 0.260 11 P C -0.221 177.156 177.300 0.129 0.000 1.185 11 P CA 0.628 63.770 63.100 0.071 0.000 0.763 11 P CB -0.038 31.752 31.700 0.151 0.000 0.776 12 H N -0.274 118.678 119.070 -0.197 0.000 2.880 12 H HA -0.075 4.482 4.556 0.001 0.000 0.304 12 H C -0.058 175.135 175.328 -0.224 0.000 1.259 12 H CA 0.579 56.410 56.048 -0.360 0.000 1.153 12 H CB -1.766 27.522 29.762 -0.789 0.000 1.395 12 H HN 0.649 nan 8.280 nan 0.000 0.420 13 A N 0.640 123.460 122.820 -0.001 0.000 2.589 13 A HA 0.654 4.974 4.320 0.001 0.000 0.296 13 A C 0.261 177.911 177.584 0.110 0.000 1.062 13 A CA 0.011 52.087 52.037 0.065 0.000 0.686 13 A CB 1.813 20.887 19.000 0.122 0.000 1.282 13 A HN 0.352 nan 8.150 nan 0.000 0.404 14 T N -1.068 113.515 114.554 0.048 0.000 2.926 14 T HA 0.874 5.224 4.350 0.001 0.000 0.289 14 T C -0.521 174.102 174.700 -0.130 0.000 1.054 14 T CA -0.591 61.479 62.100 -0.051 0.000 1.015 14 T CB 1.283 70.045 68.868 -0.177 0.000 1.167 14 T HN 1.493 nan 8.240 nan 0.000 0.526 15 F N -1.105 118.646 119.950 -0.333 0.000 2.540 15 F HA 0.892 5.419 4.527 0.001 0.000 0.317 15 F C -0.550 175.114 175.800 -0.227 0.000 1.104 15 F CA -1.243 56.453 58.000 -0.506 0.000 0.913 15 F CB 1.604 39.999 39.000 -1.009 0.000 1.170 15 F HN 0.568 nan 8.300 nan 0.000 0.450 16 K N 1.584 121.954 120.400 -0.050 0.000 2.352 16 K HA 0.894 5.215 4.320 0.001 0.000 0.240 16 K C -1.247 175.348 176.600 -0.009 0.000 1.017 16 K CA -1.407 54.873 56.287 -0.012 0.000 0.851 16 K CB 2.403 34.901 32.500 -0.004 0.000 1.261 16 K HN 0.895 nan 8.250 nan 0.000 0.451 17 A N 1.567 124.305 122.820 -0.137 0.000 2.330 17 A HA 0.363 4.684 4.320 0.001 0.000 0.327 17 A C 0.436 177.813 177.584 -0.344 0.000 1.155 17 A CA -0.596 51.257 52.037 -0.307 0.000 0.803 17 A CB 0.740 19.392 19.000 -0.580 0.000 1.208 17 A HN 0.835 nan 8.150 nan 0.000 0.477 18 M N 1.045 120.509 119.600 -0.227 0.000 2.319 18 M HA 0.058 4.539 4.480 0.001 0.000 0.265 18 M C 0.875 177.056 176.300 -0.199 0.000 1.068 18 M CA 1.449 56.650 55.300 -0.165 0.000 1.118 18 M CB 0.016 32.542 32.600 -0.125 0.000 1.395 18 M HN 0.833 nan 8.290 nan 0.000 0.435 19 A N -0.952 121.697 122.820 -0.285 0.000 2.556 19 A HA 0.668 4.988 4.320 0.001 0.000 0.294 19 A C -1.911 175.539 177.584 -0.224 0.000 1.091 19 A CA -0.555 51.387 52.037 -0.158 0.000 0.704 19 A CB 0.966 19.909 19.000 -0.096 0.000 1.300 19 A HN 0.229 nan 8.150 nan 0.000 0.406 20 Y N 1.680 122.130 120.300 0.251 0.000 2.338 20 Y HA 0.326 4.876 4.550 0.001 0.000 0.328 20 Y C 0.490 176.405 175.900 0.024 0.000 0.965 20 Y CA -0.710 57.508 58.100 0.198 0.000 1.208 20 Y CB 1.578 40.204 38.460 0.276 0.000 1.132 20 Y HN 0.546 nan 8.280 nan 0.000 0.469 21 K N 3.012 123.432 120.400 0.033 0.000 2.527 21 K HA -0.046 4.275 4.320 0.001 0.000 0.278 21 K C 0.281 176.789 176.600 -0.154 0.000 0.981 21 K CA -0.029 56.063 56.287 -0.324 0.000 1.009 21 K CB 0.633 33.029 32.500 -0.173 0.000 0.895 21 K HN 0.798 nan 8.250 nan 0.000 0.493 22 E N 0.475 120.536 120.200 -0.232 0.000 2.442 22 E HA 0.054 4.405 4.350 0.001 0.000 0.262 22 E C 0.694 177.244 176.600 -0.082 0.000 1.004 22 E CA 0.230 56.532 56.400 -0.162 0.000 0.928 22 E CB 0.204 29.814 29.700 -0.150 0.000 0.937 22 E HN 0.780 nan 8.360 nan 0.000 0.446 23 G N 2.113 110.873 108.800 -0.067 0.000 2.176 23 G HA2 -0.300 3.660 3.960 0.001 0.000 0.232 23 G HA3 -0.300 3.660 3.960 0.001 0.000 0.232 23 G C 0.358 175.293 174.900 0.058 0.000 0.986 23 G CA 0.166 45.261 45.100 -0.007 0.000 0.643 23 G HN 0.876 nan 8.290 nan 0.000 0.522 24 T N 0.997 115.613 114.554 0.103 0.000 2.919 24 T HA 0.620 4.970 4.350 0.001 0.000 0.302 24 T C 0.599 175.475 174.700 0.293 0.000 1.031 24 T CA 0.130 62.382 62.100 0.253 0.000 1.127 24 T CB 0.280 69.398 68.868 0.417 0.000 0.952 24 T HN 0.293 nan 8.240 nan 0.000 0.540 25 M N 4.366 124.131 119.600 0.275 0.000 2.456 25 M HA 0.542 5.022 4.480 0.001 0.000 0.324 25 M C -1.185 175.222 176.300 0.178 0.000 1.124 25 M CA -1.093 54.352 55.300 0.242 0.000 0.959 25 M CB 2.071 34.697 32.600 0.043 0.000 1.692 25 M HN 0.479 nan 8.290 nan 0.000 0.444 26 L N 3.322 124.604 121.223 0.099 0.000 2.356 26 L HA 0.551 4.892 4.340 0.001 0.000 0.277 26 L C -0.901 175.901 176.870 -0.112 0.000 0.996 26 L CA -0.278 54.435 54.840 -0.212 0.000 0.822 26 L CB 1.294 43.085 42.059 -0.447 0.000 1.256 26 L HN 0.570 nan 8.230 nan 0.000 0.413 27 N N 2.606 121.226 118.700 -0.133 0.000 2.444 27 N HA 0.186 4.926 4.740 0.001 0.000 0.255 27 N C -0.552 174.911 175.510 -0.078 0.000 1.255 27 N CA -0.136 52.897 53.050 -0.028 0.000 0.933 27 N CB 0.566 39.047 38.487 -0.010 0.000 1.143 27 N HN 0.639 nan 8.380 nan 0.000 0.453 28 c N 1.845 120.393 118.600 -0.087 0.000 2.582 28 c HA 0.212 4.783 4.570 0.001 0.000 0.477 28 c C 0.028 174.161 174.090 0.072 0.000 1.221 28 c CA -0.673 55.557 56.329 -0.164 0.000 1.572 28 c CB -1.878 40.452 42.510 -0.301 0.000 1.866 28 c HN 0.454 nan 8.230 nan 0.000 0.594 29 E N 0.352 120.675 120.200 0.205 0.000 2.366 29 E HA 0.266 4.616 4.350 0.001 0.000 0.266 29 E C -0.098 176.647 176.600 0.241 0.000 1.051 29 E CA 0.100 56.600 56.400 0.167 0.000 0.884 29 E CB 1.121 30.874 29.700 0.088 0.000 1.006 29 E HN 0.496 nan 8.360 nan 0.000 0.417 30 c N 1.510 120.204 118.600 0.157 0.000 2.505 30 c HA 0.385 4.955 4.570 0.001 0.000 0.358 30 c C 0.727 174.871 174.090 0.090 0.000 1.226 30 c CA -0.793 55.622 56.329 0.143 0.000 1.900 30 c CB 1.290 43.916 42.510 0.194 0.000 2.306 30 c HN 0.710 nan 8.230 nan 0.000 0.512 31 K N 0.633 121.080 120.400 0.078 0.000 2.276 31 K HA 0.196 4.516 4.320 0.001 0.000 0.259 31 K C 0.170 176.902 176.600 0.219 0.000 1.001 31 K CA 0.022 56.379 56.287 0.116 0.000 0.927 31 K CB 0.417 32.981 32.500 0.107 0.000 0.969 31 K HN 0.550 nan 8.250 nan 0.000 0.490 32 R N 0.733 121.312 120.500 0.133 0.000 2.640 32 R HA 0.013 4.353 4.340 0.001 0.000 0.270 32 R C 0.882 177.213 176.300 0.051 0.000 1.024 32 R CA 1.112 57.260 56.100 0.079 0.000 1.085 32 R CB 0.135 30.454 30.300 0.032 0.000 0.963 32 R HN 1.010 nan 8.270 nan 0.000 0.426 33 G N 1.306 110.074 108.800 -0.055 0.000 2.176 33 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 33 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 33 G C -0.222 174.392 174.900 -0.476 0.000 0.979 33 G CA -0.139 44.803 45.100 -0.264 0.000 0.641 33 G HN 0.466 nan 8.290 nan 0.000 0.530 34 F N 0.057 120.011 119.950 0.005 0.000 2.618 34 F HA 0.870 5.397 4.527 0.001 0.000 0.332 34 F C 0.639 176.450 175.800 0.019 0.000 1.061 34 F CA -0.753 57.256 58.000 0.014 0.000 0.974 34 F CB 1.731 40.744 39.000 0.022 0.000 1.310 34 F HN 0.334 nan 8.300 nan 0.000 0.491 35 R N -0.140 120.510 120.500 0.250 0.000 2.626 35 R HA 0.632 4.973 4.340 0.001 0.000 0.274 35 R C -1.518 174.852 176.300 0.116 0.000 1.031 35 R CA -1.338 54.843 56.100 0.135 0.000 0.898 35 R CB 1.522 31.867 30.300 0.076 0.000 1.222 35 R HN 0.699 nan 8.270 nan 0.000 0.455 36 R N 2.631 123.173 120.500 0.071 0.000 2.623 36 R HA 0.200 4.541 4.340 0.001 0.000 0.271 36 R C 0.014 176.321 176.300 0.011 0.000 1.043 36 R CA -0.476 55.639 56.100 0.025 0.000 1.083 36 R CB 0.273 30.561 30.300 -0.020 0.000 0.974 36 R HN 0.518 nan 8.270 nan 0.000 0.436 37 I N 2.437 123.003 120.570 -0.006 0.000 2.932 37 I HA -0.136 4.035 4.170 0.001 0.000 0.295 37 I C 0.640 176.747 176.117 -0.016 0.000 1.227 37 I CA 0.461 61.757 61.300 -0.006 0.000 1.429 37 I CB 0.253 38.241 38.000 -0.021 0.000 1.339 37 I HN 0.616 nan 8.210 nan 0.000 0.589 38 K N 4.518 124.913 120.400 -0.008 0.000 2.484 38 K HA 0.031 4.351 4.320 0.001 0.000 0.280 38 K C 0.632 177.218 176.600 -0.024 0.000 1.013 38 K CA 0.226 56.505 56.287 -0.013 0.000 1.029 38 K CB 0.070 32.566 32.500 -0.007 0.000 0.902 38 K HN 0.690 nan 8.250 nan 0.000 0.481 39 S N 0.040 115.722 115.700 -0.030 0.000 3.635 39 S HA -0.157 4.313 4.470 0.001 0.000 0.328 39 S C 0.634 175.201 174.600 -0.056 0.000 1.135 39 S CA 0.643 58.820 58.200 -0.039 0.000 0.942 39 S CB -1.415 61.766 63.200 -0.032 0.000 0.930 39 S HN 0.992 nan 8.310 nan 0.000 0.512 40 G N 0.468 109.229 108.800 -0.065 0.000 2.509 40 G HA2 0.620 4.581 3.960 0.001 0.000 0.269 40 G HA3 0.620 4.581 3.960 0.001 0.000 0.269 40 G C -0.193 174.630 174.900 -0.128 0.000 1.416 40 G CA -0.302 44.743 45.100 -0.093 0.000 1.052 40 G HN 0.412 nan 8.290 nan 0.000 0.542 41 S N -1.017 114.580 115.700 -0.171 0.000 2.578 41 S HA 0.332 4.803 4.470 0.001 0.000 0.283 41 S C 1.351 175.814 174.600 -0.229 0.000 1.195 41 S CA -0.561 57.497 58.200 -0.236 0.000 1.050 41 S CB 1.560 64.598 63.200 -0.269 0.000 1.012 41 S HN 0.389 nan 8.310 nan 0.000 0.511 42 L N 1.461 122.515 121.223 -0.281 0.000 2.209 42 L HA 0.170 4.510 4.340 0.001 0.000 0.207 42 L C -0.194 176.648 176.870 -0.047 0.000 1.094 42 L CA 0.683 55.440 54.840 -0.137 0.000 0.790 42 L CB -0.005 42.028 42.059 -0.043 0.000 0.932 42 L HN 0.775 nan 8.230 nan 0.000 0.447 43 Y N -3.860 116.395 120.300 -0.076 0.000 2.638 43 Y HA 0.628 5.178 4.550 0.001 0.000 0.335 43 Y C -0.881 174.976 175.900 -0.073 0.000 1.155 43 Y CA -1.975 56.081 58.100 -0.074 0.000 1.046 43 Y CB 0.836 39.306 38.460 0.016 0.000 1.303 43 Y HN -0.269 nan 8.280 nan 0.000 0.460 44 M N 2.843 122.553 119.600 0.183 0.000 2.268 44 M HA 0.469 4.949 4.480 0.001 0.000 0.344 44 M C -1.515 175.115 176.300 0.550 0.000 1.106 44 M CA -0.793 54.644 55.300 0.228 0.000 1.010 44 M CB 1.714 34.301 32.600 -0.021 0.000 1.649 44 M HN 0.661 nan 8.290 nan 0.000 0.443 45 L N 3.585 125.121 121.223 0.522 0.000 2.325 45 L HA 0.485 4.825 4.340 0.001 0.000 0.278 45 L C -0.984 176.006 176.870 0.199 0.000 1.023 45 L CA -0.316 54.760 54.840 0.392 0.000 0.811 45 L CB 1.667 43.910 42.059 0.307 0.000 1.249 45 L HN 0.878 nan 8.230 nan 0.000 0.431 46 c N 4.381 122.903 118.600 -0.130 0.000 2.168 46 c HA 0.688 5.259 4.570 0.001 0.000 0.333 46 c C 0.122 174.039 174.090 -0.288 0.000 1.106 46 c CA -0.251 55.709 56.329 -0.614 0.000 1.574 46 c CB -1.276 40.619 42.510 -1.024 0.000 2.055 46 c HN 0.911 nan 8.230 nan 0.000 0.473 47 T N 3.648 118.082 114.554 -0.200 0.000 2.895 47 T HA 0.705 5.056 4.350 0.001 0.000 0.283 47 T C 0.709 175.345 174.700 -0.107 0.000 1.014 47 T CA -0.149 61.888 62.100 -0.106 0.000 1.037 47 T CB 1.631 70.477 68.868 -0.037 0.000 1.006 47 T HN 0.878 nan 8.240 nan 0.000 0.468 48 G N 0.258 109.015 108.800 -0.072 0.000 5.432 48 G HA2 0.173 4.134 3.960 0.001 0.000 0.221 48 G HA3 0.173 4.134 3.960 0.001 0.000 0.221 48 G C 0.779 175.667 174.900 -0.020 0.000 0.809 48 G CA -0.339 44.737 45.100 -0.040 0.000 0.700 48 G HN 0.680 nan 8.290 nan 0.000 0.367 49 S N -0.458 115.232 115.700 -0.017 0.000 2.603 49 S HA 0.053 4.524 4.470 0.001 0.000 0.229 49 S C 1.572 176.174 174.600 0.004 0.000 0.972 49 S CA 0.752 58.946 58.200 -0.010 0.000 0.935 49 S CB 0.225 63.418 63.200 -0.010 0.000 0.769 49 S HN 0.111 nan 8.310 nan 0.000 0.536 50 S N 1.298 117.008 115.700 0.017 0.000 2.540 50 S HA 0.282 4.752 4.470 0.001 0.000 0.218 50 S C 1.022 175.652 174.600 0.050 0.000 0.977 50 S CA 0.273 58.493 58.200 0.033 0.000 0.918 50 S CB 0.152 63.377 63.200 0.041 0.000 0.806 50 S HN 1.003 nan 8.310 nan 0.000 0.496 51 S N 0.478 116.197 115.700 0.031 0.000 2.659 51 S HA -0.235 4.235 4.470 0.001 0.000 0.264 51 S C -0.021 174.571 174.600 -0.013 0.000 1.310 51 S CA 0.663 58.866 58.200 0.006 0.000 1.262 51 S CB -1.694 61.504 63.200 -0.004 0.000 1.548 51 S HN 0.612 nan 8.310 nan 0.000 0.657 52 H N 1.888 120.956 119.070 -0.003 0.000 2.386 52 H HA 0.572 5.128 4.556 0.001 0.000 0.232 52 H C -0.295 175.029 175.328 -0.008 0.000 1.416 52 H CA 0.115 56.166 56.048 0.004 0.000 1.285 52 H CB 0.580 30.348 29.762 0.010 0.000 1.625 52 H HN 0.485 nan 8.280 nan 0.000 0.521 53 S N 1.276 117.016 115.700 0.067 0.000 3.298 53 S HA -0.044 4.427 4.470 0.001 0.000 0.389 53 S C 0.457 175.045 174.600 -0.019 0.000 1.186 53 S CA 0.613 58.804 58.200 -0.014 0.000 1.034 53 S CB 0.127 63.290 63.200 -0.063 0.000 0.735 53 S HN 0.450 nan 8.310 nan 0.000 0.510 54 S N 1.952 117.609 115.700 -0.071 0.000 2.759 54 S HA 0.621 5.092 4.470 0.001 0.000 0.310 54 S C -0.945 173.557 174.600 -0.164 0.000 1.123 54 S CA -0.843 57.339 58.200 -0.030 0.000 0.959 54 S CB 0.681 63.907 63.200 0.043 0.000 1.172 54 S HN 0.729 nan 8.310 nan 0.000 0.539 55 W N 0.994 122.331 121.300 0.061 0.000 2.417 55 W HA 0.374 5.034 4.660 0.001 0.000 0.315 55 W C 0.461 176.996 176.519 0.026 0.000 1.045 55 W CA -0.383 56.991 57.345 0.049 0.000 1.221 55 W CB 0.840 30.327 29.460 0.045 0.000 1.309 55 W HN 0.706 nan 8.180 nan 0.000 0.453 56 D N 1.175 121.717 120.400 0.236 0.000 2.144 56 D HA -0.134 4.507 4.640 0.001 0.000 0.200 56 D C 0.443 176.795 176.300 0.087 0.000 0.978 56 D CA 1.526 55.603 54.000 0.128 0.000 0.833 56 D CB 0.286 41.148 40.800 0.104 0.000 0.961 56 D HN 0.213 nan 8.370 nan 0.000 0.470 57 N N -0.226 118.526 118.700 0.087 0.000 2.619 57 N HA 0.357 5.097 4.740 0.001 0.000 0.294 57 N C -0.840 174.640 175.510 -0.049 0.000 1.279 57 N CA -0.514 52.526 53.050 -0.017 0.000 0.867 57 N CB 1.297 39.726 38.487 -0.097 0.000 1.329 57 N HN -0.107 nan 8.380 nan 0.000 0.557 58 Q N 0.402 120.123 119.800 -0.131 0.000 2.271 58 Q HA 0.350 4.690 4.340 0.001 0.000 0.268 58 Q C -0.969 174.828 176.000 -0.338 0.000 1.021 58 Q CA -0.473 55.200 55.803 -0.216 0.000 0.802 58 Q CB 2.273 30.935 28.738 -0.126 0.000 1.282 58 Q HN 0.638 nan 8.270 nan 0.000 0.431 59 c N 1.954 120.182 118.600 -0.619 0.000 2.702 59 c HA 0.136 4.706 4.570 0.001 0.000 0.411 59 c C 0.512 174.253 174.090 -0.581 0.000 1.286 59 c CA -0.021 55.809 56.329 -0.833 0.000 1.979 59 c CB -0.098 41.296 42.510 -1.859 0.000 2.728 59 c HN 0.656 nan 8.230 nan 0.000 0.652 60 Q N 0.257 119.837 119.800 -0.366 0.000 2.309 60 Q HA 0.465 4.806 4.340 0.001 0.000 0.273 60 Q C -1.494 174.488 176.000 -0.030 0.000 1.040 60 Q CA -0.407 55.316 55.803 -0.134 0.000 0.834 60 Q CB 2.113 30.797 28.738 -0.090 0.000 1.345 60 Q HN 0.846 nan 8.270 nan 0.000 0.414 61 c N 1.438 120.074 118.600 0.059 0.000 2.493 61 c HA 0.903 5.473 4.570 0.001 0.000 0.326 61 c C 0.267 174.408 174.090 0.085 0.000 1.200 61 c CA -0.342 56.035 56.329 0.080 0.000 1.739 61 c CB 1.460 44.004 42.510 0.056 0.000 2.300 61 c HN 0.922 nan 8.230 nan 0.000 0.500 62 T N -1.399 113.266 114.554 0.186 0.000 2.838 62 T HA 0.550 4.901 4.350 0.001 0.000 0.292 62 T C -0.297 174.661 174.700 0.429 0.000 1.113 62 T CA -0.504 61.749 62.100 0.255 0.000 1.008 62 T CB 1.274 70.220 68.868 0.131 0.000 1.259 62 T HN 0.714 nan 8.240 nan 0.000 0.520 63 S N 0.706 116.589 115.700 0.305 0.000 2.560 63 S HA 0.342 4.813 4.470 0.001 0.000 0.284 63 S C 0.611 175.193 174.600 -0.029 0.000 1.327 63 S CA -0.423 57.784 58.200 0.013 0.000 1.055 63 S CB -0.424 62.755 63.200 -0.033 0.000 0.868 63 S HN 0.731 nan 8.310 nan 0.000 0.506 101 P HA 0.300 nan 4.420 nan 0.000 0.249 101 P C 0.634 177.939 177.300 0.009 0.000 1.140 101 P CA 2.160 65.220 63.100 -0.067 0.000 0.803 101 P CB -0.388 31.267 31.700 -0.074 0.000 0.745 102 G N 2.176 111.003 108.800 0.045 0.000 2.561 102 G HA2 -0.164 3.797 3.960 0.001 0.000 0.203 102 G HA3 -0.164 3.797 3.960 0.001 0.000 0.203 102 G C -0.064 174.962 174.900 0.211 0.000 1.101 102 G CA -0.457 44.734 45.100 0.153 0.000 0.711 102 G HN 0.571 nan 8.290 nan 0.000 0.511 103 H N -0.055 119.000 119.070 -0.025 0.000 2.651 103 H HA 0.761 5.318 4.556 0.001 0.000 0.353 103 H C 0.226 175.558 175.328 0.007 0.000 1.178 103 H CA -0.359 55.687 56.048 -0.004 0.000 1.224 103 H CB 1.158 30.929 29.762 0.014 0.000 1.702 103 H HN 0.458 nan 8.280 nan 0.000 0.550 104 c N 1.510 120.184 118.600 0.123 0.000 2.405 104 c HA 0.432 5.003 4.570 0.001 0.000 0.365 104 c C 1.007 175.327 174.090 0.384 0.000 1.233 104 c CA -0.674 55.704 56.329 0.082 0.000 2.230 104 c CB 0.248 42.511 42.510 -0.411 0.000 2.443 104 c HN 0.702 nan 8.230 nan 0.000 0.556 105 R N 0.763 121.517 120.500 0.423 0.000 2.652 105 R HA 0.277 4.617 4.340 0.001 0.000 0.271 105 R C 0.030 176.748 176.300 0.695 0.000 1.129 105 R CA -0.451 55.925 56.100 0.461 0.000 1.200 105 R CB 0.303 30.796 30.300 0.322 0.000 1.146 105 R HN 0.663 nan 8.270 nan 0.000 0.581 106 E N 1.837 122.359 120.200 0.537 0.000 2.417 106 E HA 0.056 4.406 4.350 0.001 0.000 0.261 106 E C -2.240 174.527 176.600 0.277 0.000 1.000 106 E CA -1.261 55.428 56.400 0.480 0.000 0.919 106 E CB 0.469 30.375 29.700 0.343 0.000 0.955 106 E HN 0.135 nan 8.360 nan 0.000 0.455 107 P HA 0.228 nan 4.420 nan 0.000 0.275 107 P C -2.530 174.779 177.300 0.014 0.000 1.227 107 P CA -1.293 61.739 63.100 -0.114 0.000 0.781 107 P CB 0.305 31.663 31.700 -0.570 0.000 0.906 108 P HA 0.167 nan 4.420 nan 0.000 0.269 108 P C -2.344 174.991 177.300 0.059 0.000 1.209 108 P CA -0.919 62.213 63.100 0.053 0.000 0.776 108 P CB -1.009 30.729 31.700 0.063 0.000 0.876 109 P HA 0.022 nan 4.420 nan 0.000 0.264 109 P C -0.819 176.458 177.300 -0.040 0.000 1.193 109 P CA -0.066 62.946 63.100 -0.146 0.000 0.763 109 P CB 0.062 31.656 31.700 -0.178 0.000 0.810 110 W N 2.228 123.459 121.300 -0.114 0.000 2.436 110 W HA 0.508 5.168 4.660 0.001 0.000 0.347 110 W C 1.382 177.824 176.519 -0.128 0.000 1.136 110 W CA -0.862 56.415 57.345 -0.113 0.000 1.286 110 W CB -0.112 29.276 29.460 -0.120 0.000 1.253 110 W HN 0.347 nan 8.180 nan 0.000 0.617 111 E N 1.407 121.665 120.200 0.097 0.000 2.507 111 E HA -0.346 4.005 4.350 0.001 0.000 0.243 111 E C -0.143 176.327 176.600 -0.217 0.000 0.925 111 E CA 2.208 58.578 56.400 -0.049 0.000 1.067 111 E CB -0.497 29.197 29.700 -0.011 0.000 1.075 111 E HN 0.566 nan 8.360 nan 0.000 0.528 112 N N 1.538 120.074 118.700 -0.274 0.000 2.511 112 N HA 0.143 4.884 4.740 0.001 0.000 0.249 112 N C -0.793 174.495 175.510 -0.371 0.000 0.971 112 N CA -0.110 52.682 53.050 -0.430 0.000 0.938 112 N CB 1.243 39.224 38.487 -0.843 0.000 1.131 112 N HN 0.244 nan 8.380 nan 0.000 0.505 113 E N 0.650 120.532 120.200 -0.530 0.000 2.254 113 E HA 0.550 4.901 4.350 0.001 0.000 0.261 113 E C -0.168 176.255 176.600 -0.295 0.000 1.051 113 E CA -0.829 55.198 56.400 -0.622 0.000 0.902 113 E CB 1.586 30.690 29.700 -0.993 0.000 1.168 113 E HN 0.526 nan 8.360 nan 0.000 0.423 114 A N 0.384 123.082 122.820 -0.203 0.000 2.313 114 A HA 0.156 4.476 4.320 0.001 0.000 0.261 114 A C 1.113 178.594 177.584 -0.172 0.000 1.090 114 A CA -0.180 51.783 52.037 -0.124 0.000 0.807 114 A CB 0.279 19.243 19.000 -0.061 0.000 1.055 114 A HN 0.679 nan 8.150 nan 0.000 0.492 115 T N 0.443 114.925 114.554 -0.119 0.000 2.684 115 T HA -0.089 4.262 4.350 0.001 0.000 0.267 115 T C 0.670 175.292 174.700 -0.130 0.000 1.036 115 T CA 1.729 63.758 62.100 -0.119 0.000 1.148 115 T CB -0.253 68.566 68.868 -0.081 0.000 0.863 115 T HN 0.703 nan 8.240 nan 0.000 0.436 116 E N 0.964 121.096 120.200 -0.114 0.000 2.216 116 E HA 0.347 4.697 4.350 0.001 0.000 0.279 116 E C -0.365 176.151 176.600 -0.141 0.000 0.997 116 E CA -0.444 55.886 56.400 -0.116 0.000 0.817 116 E CB 1.056 30.701 29.700 -0.092 0.000 1.096 116 E HN 0.216 nan 8.360 nan 0.000 0.393 117 R N 2.782 123.185 120.500 -0.162 0.000 2.349 117 R HA 0.382 4.723 4.340 0.001 0.000 0.299 117 R C -0.308 175.817 176.300 -0.291 0.000 1.027 117 R CA -0.427 55.515 56.100 -0.263 0.000 0.958 117 R CB 0.791 30.875 30.300 -0.360 0.000 1.047 117 R HN 0.419 nan 8.270 nan 0.000 0.468 118 I N 3.891 124.253 120.570 -0.348 0.000 2.312 118 I HA 0.232 4.402 4.170 0.001 0.000 0.290 118 I C -0.680 175.097 176.117 -0.567 0.000 1.008 118 I CA -0.488 60.611 61.300 -0.335 0.000 1.226 118 I CB 0.603 38.461 38.000 -0.238 0.000 1.371 118 I HN 0.397 nan 8.210 nan 0.000 0.468 119 Y N 4.455 124.485 120.300 -0.452 0.000 2.457 119 Y HA 0.470 5.020 4.550 0.001 0.000 0.333 119 Y C 0.187 175.577 175.900 -0.849 0.000 1.119 119 Y CA -0.598 57.132 58.100 -0.618 0.000 1.143 119 Y CB 1.279 39.302 38.460 -0.728 0.000 1.230 119 Y HN 0.397 nan 8.280 nan 0.000 0.469 120 H N 2.988 121.952 119.070 -0.177 0.000 2.587 120 H HA 0.294 4.851 4.556 0.001 0.000 0.325 120 H C -1.337 173.987 175.328 -0.007 0.000 1.012 120 H CA -0.848 55.132 56.048 -0.113 0.000 1.213 120 H CB 0.642 30.376 29.762 -0.046 0.000 1.431 120 H HN 0.417 nan 8.280 nan 0.000 0.492 121 F N 2.101 122.297 119.950 0.410 0.000 2.399 121 F HA 0.221 4.749 4.527 0.001 0.000 0.334 121 F C 0.961 176.903 175.800 0.236 0.000 1.097 121 F CA -0.979 57.244 58.000 0.372 0.000 1.076 121 F CB 1.144 40.468 39.000 0.541 0.000 1.162 121 F HN 0.216 nan 8.300 nan 0.000 0.495 122 V N 0.870 121.000 119.914 0.360 0.000 3.170 122 V HA 0.642 4.762 4.120 0.001 0.000 0.309 122 V C 0.065 176.188 176.094 0.047 0.000 1.071 122 V CA -1.209 61.182 62.300 0.152 0.000 1.063 122 V CB 0.958 32.835 31.823 0.090 0.000 1.123 122 V HN 0.643 nan 8.190 nan 0.000 0.464 123 V N 0.353 120.246 119.914 -0.034 0.000 2.740 123 V HA 0.638 4.758 4.120 0.001 0.000 0.303 123 V C 1.422 177.454 176.094 -0.104 0.000 1.054 123 V CA 0.386 62.613 62.300 -0.122 0.000 1.106 123 V CB -0.383 31.373 31.823 -0.111 0.000 0.957 123 V HN 2.395 nan 8.190 nan 0.000 0.486 124 G N 2.108 110.819 108.800 -0.148 0.000 2.175 124 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 124 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 124 G C 0.154 175.010 174.900 -0.073 0.000 0.982 124 G CA 0.350 45.392 45.100 -0.096 0.000 0.641 124 G HN 1.280 nan 8.290 nan 0.000 0.527 125 Q N 0.330 120.069 119.800 -0.102 0.000 2.314 125 Q HA 0.726 5.067 4.340 0.001 0.000 0.258 125 Q C 0.340 176.319 176.000 -0.035 0.000 0.954 125 Q CA -0.008 55.764 55.803 -0.051 0.000 0.890 125 Q CB 0.626 29.360 28.738 -0.008 0.000 1.210 125 Q HN 0.455 nan 8.270 nan 0.000 0.410 126 M N 3.562 123.146 119.600 -0.026 0.000 2.364 126 M HA 0.593 5.073 4.480 0.001 0.000 0.334 126 M C -1.556 174.725 176.300 -0.032 0.000 1.107 126 M CA -0.853 54.458 55.300 0.018 0.000 0.988 126 M CB 1.602 34.203 32.600 0.002 0.000 1.673 126 M HN 0.503 nan 8.290 nan 0.000 0.441 127 V N 4.392 124.337 119.914 0.052 0.000 2.760 127 V HA 0.429 4.550 4.120 0.001 0.000 0.309 127 V C -1.910 174.250 176.094 0.110 0.000 1.077 127 V CA -0.540 61.744 62.300 -0.026 0.000 0.910 127 V CB 2.249 33.939 31.823 -0.221 0.000 1.008 127 V HN 0.720 nan 8.190 nan 0.000 0.424 128 Y N 5.788 126.045 120.300 -0.072 0.000 2.328 128 Y HA 0.626 5.176 4.550 0.001 0.000 0.333 128 Y C -0.803 175.090 175.900 -0.013 0.000 0.958 128 Y CA -1.229 56.880 58.100 0.014 0.000 1.167 128 Y CB 0.960 39.426 38.460 0.010 0.000 1.151 128 Y HN 0.591 nan 8.280 nan 0.000 0.470 129 Y N 4.534 124.657 120.300 -0.295 0.000 2.301 129 Y HA 0.424 4.975 4.550 0.001 0.000 0.325 129 Y C -0.075 175.509 175.900 -0.527 0.000 1.203 129 Y CA -0.063 57.873 58.100 -0.273 0.000 1.255 129 Y CB 1.157 39.552 38.460 -0.108 0.000 1.232 129 Y HN 0.556 nan 8.280 nan 0.000 0.501 130 Q N 0.584 120.306 119.800 -0.130 0.000 2.352 130 Q HA 0.515 4.856 4.340 0.001 0.000 0.270 130 Q C -1.542 174.457 176.000 -0.001 0.000 1.006 130 Q CA -0.921 54.827 55.803 -0.093 0.000 0.880 130 Q CB 0.758 29.421 28.738 -0.125 0.000 1.392 130 Q HN 0.626 nan 8.270 nan 0.000 0.401 131 c N 1.230 119.839 118.600 0.016 0.000 2.741 131 c HA 0.282 4.852 4.570 0.001 0.000 0.403 131 c C 1.069 175.206 174.090 0.078 0.000 1.282 131 c CA -0.505 55.850 56.329 0.044 0.000 2.053 131 c CB 0.413 42.968 42.510 0.076 0.000 2.731 131 c HN 0.689 nan 8.230 nan 0.000 0.680 132 V N 3.402 123.385 119.914 0.115 0.000 3.036 132 V HA 0.221 4.342 4.120 0.001 0.000 0.308 132 V C 0.468 176.689 176.094 0.212 0.000 1.070 132 V CA -0.375 62.008 62.300 0.138 0.000 1.056 132 V CB 1.521 33.410 31.823 0.111 0.000 1.084 132 V HN 0.966 nan 8.190 nan 0.000 0.471 133 Q N 3.477 123.357 119.800 0.133 0.000 2.385 133 Q HA 0.204 4.544 4.340 0.001 0.000 0.273 133 Q C 0.532 176.581 176.000 0.083 0.000 1.281 133 Q CA 0.658 56.516 55.803 0.091 0.000 0.952 133 Q CB -0.544 28.225 28.738 0.052 0.000 1.419 133 Q HN 1.255 nan 8.270 nan 0.000 0.472 134 G N 2.157 110.978 108.800 0.035 0.000 2.456 134 G HA2 -0.077 3.884 3.960 0.001 0.000 0.208 134 G HA3 -0.077 3.884 3.960 0.001 0.000 0.208 134 G C -0.864 173.720 174.900 -0.525 0.000 1.004 134 G CA -0.657 44.321 45.100 -0.204 0.000 0.791 134 G HN 0.512 nan 8.290 nan 0.000 0.537 135 Y N -0.501 119.804 120.300 0.009 0.000 2.504 135 Y HA 0.693 5.244 4.550 0.001 0.000 0.344 135 Y C 0.286 176.173 175.900 -0.023 0.000 1.023 135 Y CA -1.046 57.046 58.100 -0.012 0.000 1.020 135 Y CB 1.692 40.149 38.460 -0.004 0.000 1.282 135 Y HN 0.100 nan 8.280 nan 0.000 0.454 136 R N 1.837 122.398 120.500 0.102 0.000 2.234 136 R HA 0.730 5.071 4.340 0.001 0.000 0.324 136 R C -0.532 175.775 176.300 0.011 0.000 1.054 136 R CA -0.378 55.747 56.100 0.041 0.000 0.912 136 R CB 0.598 30.905 30.300 0.012 0.000 1.030 136 R HN 0.807 nan 8.270 nan 0.000 0.455 137 A N 4.898 127.700 122.820 -0.030 0.000 2.363 137 A HA 0.278 4.598 4.320 0.001 0.000 0.270 137 A C -0.610 176.840 177.584 -0.224 0.000 1.121 137 A CA -0.423 51.509 52.037 -0.175 0.000 0.800 137 A CB 0.445 19.292 19.000 -0.255 0.000 1.052 137 A HN 0.749 nan 8.150 nan 0.000 0.493 138 L N 4.388 125.451 121.223 -0.267 0.000 2.301 138 L HA 0.335 4.676 4.340 0.001 0.000 0.278 138 L C -0.698 176.044 176.870 -0.213 0.000 1.022 138 L CA -0.471 54.267 54.840 -0.170 0.000 0.854 138 L CB 0.415 42.418 42.059 -0.094 0.000 1.226 138 L HN 0.751 nan 8.230 nan 0.000 0.429 139 H N 4.989 124.065 119.070 0.011 0.000 2.473 139 H HA 0.478 5.034 4.556 0.001 0.000 0.327 139 H C -0.475 174.860 175.328 0.011 0.000 1.105 139 H CA -0.564 55.493 56.048 0.015 0.000 1.280 139 H CB 1.432 31.213 29.762 0.031 0.000 1.450 139 H HN 0.534 nan 8.280 nan 0.000 0.492 140 R N 1.239 121.820 120.500 0.136 0.000 3.039 140 R HA 0.480 4.820 4.340 0.001 0.000 0.264 140 R C -0.381 175.958 176.300 0.065 0.000 1.708 140 R CA -0.594 55.554 56.100 0.080 0.000 1.134 140 R CB 0.444 30.770 30.300 0.043 0.000 1.386 140 R HN 0.874 nan 8.270 nan 0.000 0.477 141 G N 2.568 111.408 108.800 0.066 0.000 2.707 141 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 141 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 141 G C -2.556 172.390 174.900 0.077 0.000 1.315 141 G CA -1.008 44.124 45.100 0.054 0.000 0.832 141 G HN 0.428 nan 8.290 nan 0.000 0.573 142 P HA 0.268 nan 4.420 nan 0.000 0.261 142 P C 0.567 177.951 177.300 0.141 0.000 1.158 142 P CA 1.164 64.320 63.100 0.094 0.000 0.758 142 P CB 0.423 32.169 31.700 0.078 0.000 0.763 143 A N 2.707 125.657 122.820 0.217 0.000 2.462 143 A HA 0.104 4.424 4.320 0.001 0.000 0.261 143 A C 0.774 178.583 177.584 0.375 0.000 1.323 143 A CA 0.001 52.209 52.037 0.283 0.000 0.913 143 A CB -0.363 18.857 19.000 0.367 0.000 1.028 143 A HN 0.607 nan 8.150 nan 0.000 0.511 144 E N -0.991 119.407 120.200 0.330 0.000 2.369 144 E HA 0.560 4.911 4.350 0.001 0.000 0.270 144 E C -1.310 175.461 176.600 0.284 0.000 0.909 144 E CA -0.701 55.930 56.400 0.384 0.000 0.775 144 E CB 1.207 31.104 29.700 0.328 0.000 1.270 144 E HN -0.084 nan 8.360 nan 0.000 0.445 145 S N 0.554 116.465 115.700 0.351 0.000 2.501 145 S HA 0.577 5.048 4.470 0.001 0.000 0.301 145 S C -0.854 173.964 174.600 0.363 0.000 1.096 145 S CA -0.556 57.852 58.200 0.347 0.000 1.063 145 S CB 0.998 64.457 63.200 0.432 0.000 1.042 145 S HN 0.384 nan 8.310 nan 0.000 0.494 146 V N 3.121 123.195 119.914 0.266 0.000 2.628 146 V HA 0.457 4.578 4.120 0.001 0.000 0.306 146 V C -0.092 175.890 176.094 -0.187 0.000 1.045 146 V CA -0.957 61.389 62.300 0.077 0.000 0.905 146 V CB 1.597 33.424 31.823 0.007 0.000 0.997 146 V HN 0.990 nan 8.190 nan 0.000 0.436 147 c N 5.368 123.587 118.600 -0.635 0.000 2.227 147 c HA 0.419 4.990 4.570 0.001 0.000 0.333 147 c C 0.450 174.261 174.090 -0.465 0.000 1.145 147 c CA -0.667 55.059 56.329 -1.004 0.000 1.643 147 c CB -1.380 40.275 42.510 -1.425 0.000 2.185 147 c HN 0.862 nan 8.230 nan 0.000 0.497 148 K N 4.917 125.119 120.400 -0.331 0.000 2.110 148 K HA 0.479 4.800 4.320 0.001 0.000 0.263 148 K C -0.134 176.374 176.600 -0.152 0.000 0.975 148 K CA -0.512 55.667 56.287 -0.181 0.000 0.895 148 K CB 1.155 33.589 32.500 -0.109 0.000 1.060 148 K HN 0.557 nan 8.250 nan 0.000 0.448 149 M N 2.501 122.036 119.600 -0.108 0.000 2.188 149 M HA 0.120 4.601 4.480 0.001 0.000 0.357 149 M C 0.493 176.764 176.300 -0.049 0.000 1.204 149 M CA -0.035 55.218 55.300 -0.078 0.000 1.095 149 M CB 1.151 33.706 32.600 -0.075 0.000 1.604 149 M HN 0.817 nan 8.290 nan 0.000 0.464 150 T N -0.578 113.960 114.554 -0.026 0.000 2.844 150 T HA 0.320 4.671 4.350 0.001 0.000 0.274 150 T C -0.063 174.657 174.700 0.033 0.000 0.991 150 T CA -0.569 61.537 62.100 0.011 0.000 0.983 150 T CB 0.493 69.378 68.868 0.027 0.000 1.310 150 T HN 0.697 nan 8.240 nan 0.000 0.596 151 H N -0.324 118.736 119.070 -0.017 0.000 3.253 151 H HA 0.363 4.919 4.556 0.001 0.000 0.250 151 H C 1.734 177.054 175.328 -0.012 0.000 1.051 151 H CA 1.291 57.331 56.048 -0.014 0.000 1.458 151 H CB -0.861 28.895 29.762 -0.010 0.000 1.549 151 H HN 1.118 nan 8.280 nan 0.000 0.506 152 G N 3.406 112.231 108.800 0.041 0.000 2.220 152 G HA2 -0.338 3.622 3.960 0.001 0.000 0.269 152 G HA3 -0.338 3.622 3.960 0.001 0.000 0.269 152 G C 0.257 175.179 174.900 0.037 0.000 0.977 152 G CA 0.758 45.892 45.100 0.057 0.000 0.634 152 G HN 0.635 nan 8.290 nan 0.000 0.539 153 K N 0.486 120.906 120.400 0.032 0.000 2.395 153 K HA 0.734 5.055 4.320 0.001 0.000 0.247 153 K C 0.236 176.830 176.600 -0.010 0.000 0.973 153 K CA 0.097 56.395 56.287 0.018 0.000 0.828 153 K CB 1.620 34.139 32.500 0.030 0.000 1.272 153 K HN 0.337 nan 8.250 nan 0.000 0.439 154 T N -0.494 114.051 114.554 -0.015 0.000 2.888 154 T HA 0.809 5.159 4.350 0.001 0.000 0.284 154 T C -0.697 173.972 174.700 -0.050 0.000 1.017 154 T CA -0.960 61.105 62.100 -0.060 0.000 1.022 154 T CB 1.106 69.931 68.868 -0.073 0.000 1.013 154 T HN 0.699 nan 8.240 nan 0.000 0.465 155 R N 0.811 121.237 120.500 -0.123 0.000 2.680 155 R HA 0.573 4.913 4.340 0.001 0.000 0.269 155 R C -2.138 174.060 176.300 -0.171 0.000 1.026 155 R CA -1.205 54.862 56.100 -0.055 0.000 0.889 155 R CB 1.106 31.407 30.300 0.001 0.000 1.241 155 R HN 0.633 nan 8.270 nan 0.000 0.463 156 W N 2.057 123.369 121.300 0.019 0.000 2.429 156 W HA 0.329 4.989 4.660 0.001 0.000 0.314 156 W C 0.413 176.931 176.519 -0.001 0.000 1.062 156 W CA -0.390 56.961 57.345 0.010 0.000 1.211 156 W CB 2.267 31.731 29.460 0.007 0.000 1.305 156 W HN 0.662 nan 8.180 nan 0.000 0.476 157 T N 0.134 114.813 114.554 0.208 0.000 2.926 157 T HA 0.131 4.481 4.350 0.001 0.000 0.307 157 T C 0.026 174.791 174.700 0.109 0.000 1.059 157 T CA -0.542 61.631 62.100 0.121 0.000 1.122 157 T CB 1.043 69.960 68.868 0.082 0.000 0.972 157 T HN 0.362 nan 8.240 nan 0.000 0.545 158 Q N 3.334 123.159 119.800 0.042 0.000 2.288 158 Q HA 0.349 4.690 4.340 0.001 0.000 0.258 158 Q C -2.163 173.801 176.000 -0.061 0.000 0.957 158 Q CA -1.838 53.950 55.803 -0.026 0.000 0.919 158 Q CB 0.858 29.578 28.738 -0.030 0.000 1.185 158 Q HN 0.545 nan 8.270 nan 0.000 0.408 159 P HA 0.019 nan 4.420 nan 0.000 0.275 159 P C -0.928 176.294 177.300 -0.130 0.000 1.227 159 P CA -0.258 62.739 63.100 -0.173 0.000 0.781 159 P CB 0.822 32.235 31.700 -0.478 0.000 0.906 160 Q N 2.398 122.175 119.800 -0.038 0.000 2.963 160 Q HA 0.361 4.701 4.340 0.001 0.000 0.262 160 Q C -0.463 175.532 176.000 -0.009 0.000 1.318 160 Q CA -0.259 55.534 55.803 -0.017 0.000 1.089 160 Q CB -0.099 28.651 28.738 0.020 0.000 1.424 160 Q HN 0.387 nan 8.270 nan 0.000 0.560 161 L N 0.773 121.951 121.223 -0.074 0.000 2.493 161 L HA 0.587 4.927 4.340 0.001 0.000 0.265 161 L C -1.707 175.082 176.870 -0.134 0.000 0.954 161 L CA -0.450 54.321 54.840 -0.116 0.000 0.844 161 L CB 1.818 43.809 42.059 -0.114 0.000 1.302 161 L HN 0.227 nan 8.230 nan 0.000 0.405 162 I N 3.822 124.306 120.570 -0.143 0.000 2.509 162 I HA 0.505 4.675 4.170 0.001 0.000 0.293 162 I C -0.837 175.204 176.117 -0.126 0.000 1.020 162 I CA -0.576 60.655 61.300 -0.116 0.000 1.088 162 I CB 2.006 39.953 38.000 -0.087 0.000 1.267 162 I HN 0.545 nan 8.210 nan 0.000 0.430 163 c N 3.712 122.239 118.600 -0.122 0.000 2.329 163 c HA 0.754 5.324 4.570 0.001 0.000 0.329 163 c C 0.359 174.351 174.090 -0.163 0.000 1.275 163 c CA -0.252 56.003 56.329 -0.123 0.000 1.726 163 c CB 1.033 43.455 42.510 -0.147 0.000 2.291 163 c HN 0.749 nan 8.230 nan 0.000 0.514 164 T N 1.460 116.010 114.554 -0.006 0.000 2.906 164 T HA 0.673 5.024 4.350 0.001 0.000 0.295 164 T C 0.330 175.173 174.700 0.237 0.000 1.061 164 T CA -0.275 61.845 62.100 0.033 0.000 1.000 164 T CB 1.863 70.722 68.868 -0.015 0.000 1.103 164 T HN 0.910 nan 8.240 nan 0.000 0.486 165 G N 0.000 108.886 108.800 0.144 0.000 5.446 165 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 165 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 165 G CA 0.000 45.019 45.100 -0.135 0.000 0.502 165 G HN 0.000 nan 8.290 nan 0.000 0.925