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 2x9t_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGRFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.619 176.600 0.032 0.000 1.382 2 E CA 0.000 56.407 56.400 0.012 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 3 Q N -0.862 118.945 119.800 0.011 0.000 2.831 3 Q HA 0.504 4.844 4.340 -0.000 0.000 0.322 3 Q C -1.873 174.058 176.000 -0.116 0.000 0.923 3 Q CA -0.869 54.978 55.803 0.074 0.000 0.767 3 Q CB 2.138 30.890 28.738 0.023 0.000 1.469 3 Q HN 0.075 nan 8.270 nan 0.000 0.496 4 Y N 0.141 120.429 120.300 -0.020 0.000 2.323 4 Y HA 0.371 4.921 4.550 -0.000 0.000 0.322 4 Y C -1.576 174.473 175.900 0.248 0.000 1.133 4 Y CA -0.687 57.263 58.100 -0.250 0.000 1.093 4 Y CB 1.280 39.410 38.460 -0.550 0.000 1.203 4 Y HN 0.516 nan 8.280 nan 0.000 0.427 5 Y N 1.832 122.383 120.300 0.417 0.000 2.429 5 Y HA 0.893 5.443 4.550 -0.000 0.000 0.342 5 Y C -0.282 175.751 175.900 0.222 0.000 1.004 5 Y CA -0.863 57.460 58.100 0.371 0.000 1.075 5 Y CB 2.075 40.786 38.460 0.419 0.000 1.214 5 Y HN 0.693 nan 8.280 nan 0.000 0.455 6 G N 2.624 110.884 108.800 -0.900 0.000 2.719 6 G HA2 0.453 4.413 3.960 -0.000 0.000 0.298 6 G HA3 0.453 4.413 3.960 -0.000 0.000 0.298 6 G C -1.605 172.756 174.900 -0.898 0.000 1.411 6 G CA -0.903 43.818 45.100 -0.631 0.000 0.991 6 G HN 0.570 nan 8.290 nan 0.000 0.509 7 T N 0.567 114.859 114.554 -0.436 0.000 2.845 7 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 7 T C 0.465 175.077 174.700 -0.148 0.000 0.980 7 T CA 0.018 61.985 62.100 -0.222 0.000 1.071 7 T CB 1.628 70.507 68.868 0.020 0.000 0.941 7 T HN 0.870 nan 8.240 nan 0.000 0.487 8 G N 2.860 111.587 108.800 -0.123 0.000 2.675 8 G HA2 0.624 4.584 3.960 -0.000 0.000 0.297 8 G HA3 0.624 4.584 3.960 -0.000 0.000 0.297 8 G C -0.737 174.140 174.900 -0.038 0.000 1.399 8 G CA -0.715 44.336 45.100 -0.081 0.000 0.981 8 G HN 0.558 nan 8.290 nan 0.000 0.519 9 R N 1.588 122.075 120.500 -0.020 0.000 2.673 9 R HA 0.737 5.077 4.340 -0.000 0.000 0.281 9 R C -0.891 175.407 176.300 -0.003 0.000 0.991 9 R CA -1.019 55.078 56.100 -0.005 0.000 0.896 9 R CB 2.667 32.969 30.300 0.003 0.000 1.201 9 R HN 0.406 nan 8.270 nan 0.000 0.457 10 R N 2.423 122.924 120.500 0.002 0.000 3.599 10 R HA 0.021 4.361 4.340 -0.000 0.000 0.310 10 R C -1.697 174.606 176.300 0.006 0.000 1.004 10 R CA -0.502 55.599 56.100 0.001 0.000 1.105 10 R CB 0.977 31.274 30.300 -0.005 0.000 1.350 10 R HN 0.814 nan 8.270 nan 0.000 0.412 11 K N 3.216 123.619 120.400 0.005 0.000 4.854 11 K HA -0.174 4.146 4.320 -0.000 0.000 0.338 11 K C -0.085 176.523 176.600 0.012 0.000 1.013 11 K CA 1.338 57.629 56.287 0.007 0.000 1.072 11 K CB -0.341 32.162 32.500 0.005 0.000 1.642 11 K HN 0.776 nan 8.250 nan 0.000 0.426 12 E N -3.180 117.028 120.200 0.012 0.000 3.146 12 E HA -0.279 4.071 4.350 -0.000 0.000 0.277 12 E C -0.346 176.268 176.600 0.022 0.000 1.003 12 E CA 1.777 58.186 56.400 0.016 0.000 0.861 12 E CB -1.526 28.183 29.700 0.015 0.000 1.436 12 E HN 0.670 nan 8.360 nan 0.000 0.455 13 A N 0.321 123.155 122.820 0.024 0.000 2.330 13 A HA 0.637 4.957 4.320 -0.000 0.000 0.313 13 A C -0.084 177.516 177.584 0.026 0.000 1.124 13 A CA -0.444 51.614 52.037 0.034 0.000 0.774 13 A CB 1.655 20.681 19.000 0.044 0.000 1.198 13 A HN -0.012 nan 8.150 nan 0.000 0.465 14 V N 0.676 120.606 119.914 0.025 0.000 2.914 14 V HA 0.932 5.052 4.120 -0.000 0.000 0.314 14 V C 0.197 176.291 176.094 0.000 0.000 1.084 14 V CA -0.215 62.090 62.300 0.009 0.000 0.963 14 V CB 1.898 33.726 31.823 0.007 0.000 1.025 14 V HN 1.489 nan 8.190 nan 0.000 0.432 15 A N 2.734 125.534 122.820 -0.033 0.000 2.549 15 A HA 0.857 5.177 4.320 -0.000 0.000 0.297 15 A C -0.933 176.561 177.584 -0.149 0.000 1.061 15 A CA -0.777 51.218 52.037 -0.070 0.000 0.690 15 A CB 1.844 20.817 19.000 -0.044 0.000 1.287 15 A HN 0.746 nan 8.150 nan 0.000 0.402 16 R N 1.266 121.631 120.500 -0.226 0.000 2.265 16 R HA 0.569 4.909 4.340 -0.000 0.000 0.328 16 R C -1.415 174.561 176.300 -0.540 0.000 0.969 16 R CA -0.341 55.530 56.100 -0.382 0.000 0.832 16 R CB 1.420 31.491 30.300 -0.382 0.000 1.139 16 R HN 0.514 nan 8.270 nan 0.000 0.457 17 V N 6.137 125.694 119.914 -0.596 0.000 2.383 17 V HA 0.404 4.524 4.120 -0.000 0.000 0.275 17 V C -0.420 175.514 176.094 -0.266 0.000 1.036 17 V CA -0.017 62.036 62.300 -0.410 0.000 0.889 17 V CB 0.888 32.519 31.823 -0.320 0.000 0.985 17 V HN 0.646 nan 8.190 nan 0.000 0.459 18 F N 5.411 125.394 119.950 0.055 0.000 2.557 18 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 18 F C -0.228 175.653 175.800 0.136 0.000 1.141 18 F CA -0.823 57.289 58.000 0.188 0.000 0.922 18 F CB 1.859 41.075 39.000 0.361 0.000 1.194 18 F HN 0.219 nan 8.300 nan 0.000 0.443 19 L N 3.243 124.666 121.223 0.334 0.000 2.301 19 L HA 0.770 5.110 4.340 -0.000 0.000 0.264 19 L C -0.869 176.144 176.870 0.240 0.000 1.016 19 L CA -1.118 53.797 54.840 0.124 0.000 0.821 19 L CB 2.698 44.583 42.059 -0.289 0.000 1.346 19 L HN 0.596 nan 8.230 nan 0.000 0.429 20 R N 0.691 121.263 120.500 0.119 0.000 2.572 20 R HA 0.255 4.595 4.340 -0.000 0.000 0.273 20 R C -2.791 173.534 176.300 0.042 0.000 1.168 20 R CA -1.660 54.540 56.100 0.167 0.000 1.021 20 R CB 1.885 32.251 30.300 0.109 0.000 1.249 20 R HN 0.229 nan 8.270 nan 0.000 0.423 21 P HA -0.032 nan 4.420 nan 0.000 0.253 21 P C -0.282 176.906 177.300 -0.186 0.000 1.170 21 P CA 0.646 63.562 63.100 -0.308 0.000 0.806 21 P CB 0.588 32.126 31.700 -0.271 0.000 0.775 22 G N 3.071 111.762 108.800 -0.181 0.000 2.947 22 G HA2 0.186 4.146 3.960 -0.000 0.000 0.293 22 G HA3 0.186 4.146 3.960 -0.000 0.000 0.293 22 G C 0.420 175.269 174.900 -0.085 0.000 1.243 22 G CA -0.718 44.324 45.100 -0.098 0.000 0.802 22 G HN 0.377 nan 8.290 nan 0.000 0.560 23 N N -0.631 118.043 118.700 -0.043 0.000 2.550 23 N HA 0.313 5.053 4.740 -0.000 0.000 0.186 23 N C 1.205 176.706 175.510 -0.015 0.000 1.110 23 N CA 1.089 54.122 53.050 -0.027 0.000 0.912 23 N CB 0.307 38.788 38.487 -0.010 0.000 0.968 23 N HN 1.674 nan 8.380 nan 0.000 0.448 24 G N 0.145 108.937 108.800 -0.013 0.000 2.325 24 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.248 24 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.248 24 G C -0.491 174.415 174.900 0.009 0.000 1.108 24 G CA 0.093 45.192 45.100 -0.001 0.000 0.881 24 G HN 0.813 nan 8.290 nan 0.000 0.494 25 K N -1.248 119.163 120.400 0.019 0.000 2.221 25 K HA 0.892 5.212 4.320 -0.000 0.000 0.243 25 K C -0.704 175.920 176.600 0.039 0.000 0.968 25 K CA -1.183 55.129 56.287 0.042 0.000 0.846 25 K CB 3.006 35.539 32.500 0.056 0.000 1.141 25 K HN 0.356 nan 8.250 nan 0.000 0.434 26 V N 1.151 121.106 119.914 0.067 0.000 2.668 26 V HA 0.335 4.455 4.120 -0.000 0.000 0.304 26 V C -1.093 175.096 176.094 0.158 0.000 1.071 26 V CA -0.705 61.634 62.300 0.065 0.000 0.894 26 V CB 2.025 33.793 31.823 -0.092 0.000 1.008 26 V HN 0.981 nan 8.190 nan 0.000 0.425 27 T N 3.774 118.421 114.554 0.155 0.000 2.863 27 T HA 0.763 5.113 4.350 -0.000 0.000 0.285 27 T C -0.777 173.978 174.700 0.091 0.000 1.009 27 T CA -0.544 61.651 62.100 0.158 0.000 0.989 27 T CB 2.006 70.982 68.868 0.181 0.000 1.004 27 T HN 0.405 nan 8.240 nan 0.000 0.455 28 V N 3.874 123.811 119.914 0.037 0.000 2.623 28 V HA 0.409 4.529 4.120 -0.000 0.000 0.304 28 V C -0.144 175.813 176.094 -0.228 0.000 1.054 28 V CA -1.165 61.080 62.300 -0.091 0.000 0.882 28 V CB 1.609 33.449 31.823 0.029 0.000 1.002 28 V HN 1.019 nan 8.190 nan 0.000 0.424 29 N N 3.377 121.940 118.700 -0.228 0.000 2.727 29 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 29 N C 1.074 176.507 175.510 -0.128 0.000 1.048 29 N CA 1.342 54.267 53.050 -0.208 0.000 0.714 29 N CB -0.856 37.416 38.487 -0.358 0.000 0.959 29 N HN 1.707 nan 8.380 nan 0.000 0.544 30 G N -0.485 108.305 108.800 -0.017 0.000 2.249 30 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.273 30 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.273 30 G C -0.216 174.676 174.900 -0.013 0.000 1.036 30 G CA 0.995 46.109 45.100 0.025 0.000 0.824 30 G HN 0.721 nan 8.290 nan 0.000 0.504 31 Q N -0.732 119.044 119.800 -0.039 0.000 2.416 31 Q HA 0.397 4.737 4.340 -0.000 0.000 0.281 31 Q C -1.351 174.674 176.000 0.041 0.000 1.067 31 Q CA -0.963 54.823 55.803 -0.028 0.000 0.809 31 Q CB 1.566 30.235 28.738 -0.115 0.000 1.418 31 Q HN 0.186 nan 8.270 nan 0.000 0.411 32 D N 1.528 121.976 120.400 0.079 0.000 2.382 32 D HA 0.005 4.645 4.640 -0.000 0.000 0.245 32 D C 0.598 177.027 176.300 0.215 0.000 1.120 32 D CA 0.096 54.181 54.000 0.142 0.000 0.890 32 D CB 0.736 41.603 40.800 0.112 0.000 1.201 32 D HN 0.483 nan 8.370 nan 0.000 0.433 33 F N 4.748 124.787 119.950 0.148 0.000 2.011 33 F HA -0.268 4.259 4.527 -0.000 0.000 0.296 33 F C 1.639 177.593 175.800 0.256 0.000 1.144 33 F CA 1.719 59.871 58.000 0.253 0.000 1.185 33 F CB -0.730 38.391 39.000 0.202 0.000 0.961 33 F HN 0.408 nan 8.300 nan 0.000 0.485 34 N N 0.165 118.833 118.700 -0.052 0.000 2.586 34 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 34 N C 1.583 177.033 175.510 -0.101 0.000 1.085 34 N CA 1.211 54.150 53.050 -0.185 0.000 0.921 34 N CB -0.265 38.228 38.487 0.010 0.000 0.954 34 N HN 0.697 nan 8.380 nan 0.000 0.448 35 E N -1.216 118.965 120.200 -0.031 0.000 2.152 35 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 35 E C 1.377 177.947 176.600 -0.050 0.000 0.934 35 E CA -0.121 56.268 56.400 -0.019 0.000 0.869 35 E CB -0.230 29.486 29.700 0.026 0.000 0.842 35 E HN 0.294 nan 8.360 nan 0.000 0.472 36 Y N 0.178 120.344 120.300 -0.223 0.000 2.333 36 Y HA -0.079 4.471 4.550 -0.000 0.000 0.290 36 Y C 0.291 175.824 175.900 -0.612 0.000 1.144 36 Y CA 1.264 59.100 58.100 -0.441 0.000 1.228 36 Y CB 0.119 38.218 38.460 -0.602 0.000 0.985 36 Y HN 0.011 nan 8.280 nan 0.000 0.542 37 F N 1.112 120.920 119.950 -0.237 0.000 2.848 37 F HA 0.275 4.802 4.527 -0.000 0.000 0.321 37 F C 0.337 175.967 175.800 -0.283 0.000 1.281 37 F CA -0.590 57.211 58.000 -0.332 0.000 1.209 37 F CB -0.165 38.624 39.000 -0.351 0.000 1.152 37 F HN -0.126 nan 8.300 nan 0.000 0.521 38 Q N 0.521 120.253 119.800 -0.113 0.000 2.288 38 Q HA 0.460 4.800 4.340 -0.000 0.000 0.254 38 Q C 1.185 177.146 176.000 -0.066 0.000 0.932 38 Q CA 0.830 56.582 55.803 -0.086 0.000 0.902 38 Q CB 1.315 30.008 28.738 -0.075 0.000 1.203 38 Q HN 0.733 nan 8.270 nan 0.000 0.415 39 G N 3.348 112.116 108.800 -0.052 0.000 2.268 39 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.240 39 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.240 39 G C 0.140 175.020 174.900 -0.034 0.000 1.010 39 G CA 0.228 45.304 45.100 -0.040 0.000 0.618 39 G HN 0.587 nan 8.290 nan 0.000 0.516 40 L N 2.476 123.678 121.223 -0.036 0.000 2.466 40 L HA 0.353 4.693 4.340 -0.000 0.000 0.248 40 L C 1.369 178.218 176.870 -0.035 0.000 1.240 40 L CA -0.735 54.088 54.840 -0.029 0.000 1.180 40 L CB 0.949 42.999 42.059 -0.014 0.000 1.413 40 L HN 0.011 nan 8.230 nan 0.000 0.406 41 V N 0.832 120.730 119.914 -0.028 0.000 3.306 41 V HA -0.104 4.016 4.120 -0.000 0.000 0.309 41 V C 1.801 177.886 176.094 -0.015 0.000 1.173 41 V CA 0.914 63.202 62.300 -0.020 0.000 1.324 41 V CB -1.345 30.471 31.823 -0.012 0.000 1.036 41 V HN 0.766 nan 8.190 nan 0.000 0.420 42 R N 0.535 121.020 120.500 -0.025 0.000 2.243 42 R HA 0.191 4.531 4.340 -0.000 0.000 0.193 42 R C 2.269 178.548 176.300 -0.035 0.000 0.933 42 R CA 1.013 57.098 56.100 -0.024 0.000 1.105 42 R CB -0.050 30.232 30.300 -0.030 0.000 1.169 42 R HN 0.411 nan 8.270 nan 0.000 0.599 43 A N 1.537 124.315 122.820 -0.071 0.000 1.929 43 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 43 A C 1.714 179.306 177.584 0.014 0.000 1.211 43 A CA 2.143 54.095 52.037 -0.141 0.000 0.657 43 A CB -1.191 17.665 19.000 -0.241 0.000 0.827 43 A HN 0.303 nan 8.150 nan 0.000 0.462 44 V N -3.483 116.482 119.914 0.084 0.000 3.377 44 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 44 V C 1.105 177.273 176.094 0.122 0.000 1.188 44 V CA 0.959 63.398 62.300 0.231 0.000 1.265 44 V CB -1.543 30.380 31.823 0.167 0.000 1.011 44 V HN 0.737 nan 8.190 nan 0.000 0.440 45 A N -0.506 122.356 122.820 0.070 0.000 2.545 45 A HA 0.817 5.137 4.320 -0.000 0.000 0.263 45 A C 1.887 179.488 177.584 0.029 0.000 1.202 45 A CA 0.552 52.613 52.037 0.041 0.000 0.959 45 A CB 0.303 19.312 19.000 0.016 0.000 1.124 45 A HN 0.904 nan 8.150 nan 0.000 0.543 46 A N -0.611 122.212 122.820 0.005 0.000 2.195 46 A HA 0.364 4.684 4.320 -0.000 0.000 0.210 46 A C 1.446 178.992 177.584 -0.063 0.000 1.165 46 A CA 0.651 52.666 52.037 -0.037 0.000 0.806 46 A CB -0.208 18.739 19.000 -0.087 0.000 0.847 46 A HN 0.332 nan 8.150 nan 0.000 0.482 47 L N -0.470 120.712 121.223 -0.070 0.000 2.341 47 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 47 L C 1.954 178.788 176.870 -0.060 0.000 1.115 47 L CA 1.019 55.796 54.840 -0.106 0.000 0.820 47 L CB -0.702 41.288 42.059 -0.116 0.000 0.944 47 L HN 0.161 nan 8.230 nan 0.000 0.452 48 E N 0.365 120.569 120.200 0.007 0.000 2.147 48 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 48 E C -0.581 175.959 176.600 -0.100 0.000 1.005 48 E CA 1.619 58.044 56.400 0.042 0.000 0.810 48 E CB -1.567 28.248 29.700 0.193 0.000 0.736 48 E HN 0.378 nan 8.360 nan 0.000 0.460 49 P HA -0.099 nan 4.420 nan 0.000 0.231 49 P C 0.858 177.936 177.300 -0.369 0.000 1.158 49 P CA 1.022 63.836 63.100 -0.478 0.000 0.763 49 P CB 0.061 31.679 31.700 -0.136 0.000 0.805 50 L N -1.244 119.844 121.223 -0.226 0.000 2.470 50 L HA 0.206 4.546 4.340 -0.000 0.000 0.219 50 L C 2.393 179.183 176.870 -0.133 0.000 1.071 50 L CA 0.217 54.954 54.840 -0.171 0.000 0.850 50 L CB -0.458 41.513 42.059 -0.145 0.000 1.040 50 L HN -0.200 nan 8.230 nan 0.000 0.475 51 R N 1.042 121.467 120.500 -0.126 0.000 2.328 51 R HA 0.166 4.506 4.340 -0.000 0.000 0.200 51 R C 0.846 177.082 176.300 -0.106 0.000 0.983 51 R CA 0.523 56.574 56.100 -0.081 0.000 1.062 51 R CB 0.080 30.354 30.300 -0.043 0.000 0.956 51 R HN 0.201 nan 8.270 nan 0.000 0.479 52 A N 0.455 123.159 122.820 -0.193 0.000 2.749 52 A HA 0.223 4.543 4.320 -0.000 0.000 0.299 52 A C 0.990 178.436 177.584 -0.230 0.000 1.105 52 A CA -0.429 51.478 52.037 -0.216 0.000 0.987 52 A CB 0.238 19.032 19.000 -0.342 0.000 1.180 52 A HN 0.150 nan 8.150 nan 0.000 0.528 53 V N -4.931 114.890 119.914 -0.156 0.000 3.159 53 V HA 0.315 4.435 4.120 -0.000 0.000 0.234 53 V C 0.551 176.614 176.094 -0.051 0.000 1.313 53 V CA 0.899 63.104 62.300 -0.158 0.000 1.271 53 V CB 0.363 32.211 31.823 0.042 0.000 1.053 53 V HN 0.293 nan 8.190 nan 0.000 0.476 54 D N 0.165 120.564 120.400 -0.001 0.000 2.932 54 D HA -0.093 4.547 4.640 -0.000 0.000 0.167 54 D C 0.826 177.159 176.300 0.055 0.000 0.726 54 D CA 0.926 54.944 54.000 0.029 0.000 0.857 54 D CB -1.374 39.457 40.800 0.052 0.000 1.392 54 D HN 0.899 nan 8.370 nan 0.000 0.526 55 A N 1.525 124.388 122.820 0.071 0.000 2.437 55 A HA 0.546 4.866 4.320 -0.000 0.000 0.303 55 A C 1.078 178.692 177.584 0.051 0.000 1.324 55 A CA 0.021 52.130 52.037 0.120 0.000 0.983 55 A CB 0.092 19.176 19.000 0.140 0.000 1.142 55 A HN 0.312 nan 8.150 nan 0.000 0.541 56 L N 2.296 123.549 121.223 0.050 0.000 2.609 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.230 56 L C 1.372 178.254 176.870 0.020 0.000 1.064 56 L CA 1.050 55.899 54.840 0.015 0.000 0.873 56 L CB 0.612 42.677 42.059 0.009 0.000 1.139 56 L HN 0.722 nan 8.230 nan 0.000 0.490 57 G N -1.279 107.545 108.800 0.040 0.000 4.000 57 G HA2 0.115 4.075 3.960 -0.000 0.000 0.260 57 G HA3 0.115 4.075 3.960 -0.000 0.000 0.260 57 G C 0.975 175.872 174.900 -0.004 0.000 1.047 57 G CA -0.315 44.797 45.100 0.019 0.000 0.860 57 G HN 0.029 nan 8.290 nan 0.000 0.464 58 R N -0.488 120.029 120.500 0.028 0.000 2.235 58 R HA 0.155 4.495 4.340 -0.000 0.000 0.213 58 R C -0.370 175.600 176.300 -0.550 0.000 1.059 58 R CA 0.713 56.687 56.100 -0.211 0.000 0.997 58 R CB -0.027 30.170 30.300 -0.172 0.000 0.884 58 R HN 0.320 nan 8.270 nan 0.000 0.462 59 F N -0.151 119.711 119.950 -0.147 0.000 2.556 59 F HA 0.289 4.816 4.527 -0.000 0.000 0.314 59 F C 0.084 175.789 175.800 -0.159 0.000 1.106 59 F CA -1.739 56.135 58.000 -0.210 0.000 0.911 59 F CB 1.246 40.002 39.000 -0.407 0.000 1.190 59 F HN -0.292 nan 8.300 nan 0.000 0.448 60 D N 1.041 121.461 120.400 0.033 0.000 2.398 60 D HA 0.663 5.303 4.640 -0.000 0.000 0.264 60 D C -0.539 175.781 176.300 0.035 0.000 1.263 60 D CA -0.127 53.891 54.000 0.031 0.000 1.037 60 D CB 0.930 41.755 40.800 0.042 0.000 1.101 60 D HN 0.638 nan 8.370 nan 0.000 0.551 61 A N 0.631 123.486 122.820 0.059 0.000 2.741 61 A HA 0.212 4.532 4.320 -0.000 0.000 0.298 61 A C -1.597 176.074 177.584 0.145 0.000 1.153 61 A CA -0.665 51.412 52.037 0.067 0.000 0.816 61 A CB -0.196 18.780 19.000 -0.041 0.000 1.396 61 A HN 0.416 nan 8.150 nan 0.000 0.407 62 Y N 3.845 124.214 120.300 0.114 0.000 2.480 62 Y HA 0.649 5.199 4.550 -0.000 0.000 0.341 62 Y C -0.482 175.499 175.900 0.134 0.000 1.031 62 Y CA -0.492 57.697 58.100 0.147 0.000 1.295 62 Y CB 0.159 38.751 38.460 0.219 0.000 1.162 62 Y HN 0.509 nan 8.280 nan 0.000 0.523 63 I N 5.196 125.557 120.570 -0.349 0.000 2.689 63 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 63 I C -0.523 175.319 176.117 -0.458 0.000 1.059 63 I CA -0.944 60.131 61.300 -0.375 0.000 1.055 63 I CB 2.447 40.361 38.000 -0.142 0.000 1.243 63 I HN 0.422 nan 8.210 nan 0.000 0.425 64 T N 4.136 118.457 114.554 -0.388 0.000 3.141 64 T HA 0.262 4.612 4.350 -0.000 0.000 0.377 64 T C -0.722 173.888 174.700 -0.149 0.000 1.258 64 T CA -0.245 61.691 62.100 -0.274 0.000 1.263 64 T CB 1.007 69.724 68.868 -0.252 0.000 1.066 64 T HN 0.318 nan 8.240 nan 0.000 0.546 65 V N 4.275 124.144 119.914 -0.076 0.000 2.439 65 V HA 0.767 4.887 4.120 -0.000 0.000 0.282 65 V C -0.242 175.860 176.094 0.014 0.000 1.039 65 V CA -0.501 61.808 62.300 0.014 0.000 0.913 65 V CB 1.257 33.175 31.823 0.158 0.000 0.983 65 V HN 0.772 nan 8.190 nan 0.000 0.460 66 R N 4.399 124.913 120.500 0.024 0.000 2.508 66 R HA 0.614 4.954 4.340 -0.000 0.000 0.283 66 R C -0.441 175.882 176.300 0.038 0.000 1.120 66 R CA 0.406 56.521 56.100 0.026 0.000 0.958 66 R CB 1.540 31.839 30.300 -0.002 0.000 1.215 66 R HN 1.477 nan 8.270 nan 0.000 0.427 67 G N 1.460 110.291 108.800 0.051 0.000 2.619 67 G HA2 0.336 4.296 3.960 -0.000 0.000 0.686 67 G HA3 0.336 4.296 3.960 -0.000 0.000 0.686 67 G C 0.262 175.194 174.900 0.053 0.000 1.256 67 G CA -0.400 44.727 45.100 0.044 0.000 0.826 67 G HN 1.512 nan 8.290 nan 0.000 0.619 68 G N -0.703 108.122 108.800 0.041 0.000 2.509 68 G HA2 0.512 4.472 3.960 -0.000 0.000 0.256 68 G HA3 0.512 4.472 3.960 -0.000 0.000 0.256 68 G C 1.133 176.059 174.900 0.044 0.000 1.152 68 G CA 1.212 46.335 45.100 0.040 0.000 0.951 68 G HN 2.808 nan 8.290 nan 0.000 0.559 69 G N -1.306 107.524 108.800 0.050 0.000 2.574 69 G HA2 0.671 4.631 3.960 -0.000 0.000 0.299 69 G HA3 0.671 4.631 3.960 -0.000 0.000 0.299 69 G C 0.410 175.351 174.900 0.069 0.000 1.298 69 G CA 0.662 45.790 45.100 0.046 0.000 0.952 69 G HN 1.054 nan 8.290 nan 0.000 0.477 70 K N 0.207 120.636 120.400 0.049 0.000 2.242 70 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 70 K C 2.112 178.792 176.600 0.134 0.000 1.045 70 K CA 2.629 58.950 56.287 0.057 0.000 0.930 70 K CB -0.085 32.401 32.500 -0.023 0.000 0.726 70 K HN 0.372 nan 8.250 nan 0.000 0.462 71 S N -2.126 113.616 115.700 0.071 0.000 2.506 71 S HA 0.173 4.643 4.470 -0.000 0.000 0.219 71 S C 1.771 176.387 174.600 0.026 0.000 1.031 71 S CA 0.316 58.538 58.200 0.037 0.000 0.911 71 S CB -0.030 63.175 63.200 0.007 0.000 0.812 71 S HN 0.478 nan 8.310 nan 0.000 0.497 72 G N 1.004 109.827 108.800 0.039 0.000 2.471 72 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 72 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 72 G C 1.372 176.297 174.900 0.041 0.000 1.125 72 G CA 0.512 45.629 45.100 0.029 0.000 0.775 72 G HN 0.560 nan 8.290 nan 0.000 0.548 73 Q N -0.167 119.686 119.800 0.087 0.000 2.020 73 Q HA 0.081 4.421 4.340 -0.000 0.000 0.198 73 Q C 2.543 178.579 176.000 0.060 0.000 0.974 73 Q CA 0.804 56.686 55.803 0.132 0.000 0.829 73 Q CB -0.212 28.701 28.738 0.293 0.000 0.894 73 Q HN 0.491 nan 8.270 nan 0.000 0.433 74 I N 1.687 122.246 120.570 -0.019 0.000 2.479 74 I HA -0.318 3.852 4.170 -0.000 0.000 0.258 74 I C 1.146 177.192 176.117 -0.119 0.000 1.165 74 I CA 0.966 62.127 61.300 -0.232 0.000 1.422 74 I CB -0.391 37.437 38.000 -0.287 0.000 1.087 74 I HN 0.194 nan 8.210 nan 0.000 0.441 75 D N 1.019 121.387 120.400 -0.054 0.000 2.144 75 D HA -0.001 4.639 4.640 -0.000 0.000 0.207 75 D C 2.359 178.641 176.300 -0.031 0.000 0.970 75 D CA 1.346 55.322 54.000 -0.039 0.000 0.853 75 D CB -0.381 40.404 40.800 -0.026 0.000 1.007 75 D HN 0.263 nan 8.370 nan 0.000 0.469 76 A N 1.115 123.924 122.820 -0.018 0.000 1.948 76 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 76 A C 1.958 179.517 177.584 -0.042 0.000 1.177 76 A CA 0.943 52.967 52.037 -0.022 0.000 0.636 76 A CB -0.924 18.073 19.000 -0.006 0.000 0.815 76 A HN 0.283 nan 8.150 nan 0.000 0.449 77 I N -1.135 119.410 120.570 -0.041 0.000 3.609 77 I HA 0.006 4.176 4.170 -0.000 0.000 0.305 77 I C 1.682 177.755 176.117 -0.073 0.000 1.239 77 I CA 0.688 61.950 61.300 -0.063 0.000 1.191 77 I CB -0.186 37.789 38.000 -0.041 0.000 1.020 77 I HN 0.350 nan 8.210 nan 0.000 0.471 78 K N 0.232 120.602 120.400 -0.049 0.000 2.538 78 K HA 0.108 4.428 4.320 -0.000 0.000 0.215 78 K C 1.619 178.222 176.600 0.006 0.000 1.345 78 K CA -0.079 56.198 56.287 -0.017 0.000 0.985 78 K CB 0.874 33.379 32.500 0.008 0.000 1.116 78 K HN 0.212 nan 8.250 nan 0.000 0.582 79 L N 0.576 121.789 121.223 -0.017 0.000 2.200 79 L HA 0.191 4.531 4.340 -0.000 0.000 0.200 79 L C 1.905 178.750 176.870 -0.041 0.000 1.072 79 L CA 1.915 56.750 54.840 -0.009 0.000 0.787 79 L CB -0.762 41.288 42.059 -0.015 0.000 0.957 79 L HN 0.270 nan 8.230 nan 0.000 0.459 80 G N 0.396 109.143 108.800 -0.089 0.000 2.394 80 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 80 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 80 G C 1.416 176.232 174.900 -0.139 0.000 1.165 80 G CA 0.312 45.319 45.100 -0.154 0.000 0.784 80 G HN 0.292 nan 8.290 nan 0.000 0.535 81 I N 1.609 122.105 120.570 -0.123 0.000 3.010 81 I HA -0.010 4.160 4.170 -0.000 0.000 0.271 81 I C 2.483 178.536 176.117 -0.107 0.000 1.293 81 I CA 0.978 62.201 61.300 -0.127 0.000 1.452 81 I CB -0.752 37.169 38.000 -0.132 0.000 1.082 81 I HN 0.268 nan 8.210 nan 0.000 0.484 82 A N -0.044 122.738 122.820 -0.063 0.000 2.382 82 A HA 0.108 4.428 4.320 -0.000 0.000 0.228 82 A C 2.300 179.885 177.584 0.003 0.000 1.217 82 A CA -0.187 51.831 52.037 -0.032 0.000 0.923 82 A CB -0.027 18.984 19.000 0.019 0.000 0.979 82 A HN 0.260 nan 8.150 nan 0.000 0.515 83 R N -0.556 119.939 120.500 -0.008 0.000 2.237 83 R HA 0.227 4.567 4.340 -0.000 0.000 0.195 83 R C 1.943 178.283 176.300 0.067 0.000 0.956 83 R CA 1.098 57.212 56.100 0.024 0.000 1.029 83 R CB -0.082 30.215 30.300 -0.006 0.000 0.972 83 R HN 0.339 nan 8.270 nan 0.000 0.493 84 A N 1.341 124.187 122.820 0.043 0.000 1.930 84 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 84 A C 1.951 179.655 177.584 0.199 0.000 1.175 84 A CA 1.166 53.291 52.037 0.148 0.000 0.627 84 A CB -0.301 18.725 19.000 0.043 0.000 0.815 84 A HN 0.374 nan 8.150 nan 0.000 0.443 85 L N -2.275 118.976 121.223 0.047 0.000 2.395 85 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 85 L C 1.906 178.836 176.870 0.100 0.000 1.130 85 L CA 1.216 56.060 54.840 0.007 0.000 0.826 85 L CB -0.985 41.044 42.059 -0.049 0.000 0.941 85 L HN 0.049 nan 8.230 nan 0.000 0.451 86 V N -0.656 119.337 119.914 0.131 0.000 3.052 86 V HA -0.094 4.026 4.120 -0.000 0.000 0.254 86 V C 2.445 178.607 176.094 0.113 0.000 1.100 86 V CA 1.506 63.890 62.300 0.139 0.000 1.112 86 V CB 0.274 32.160 31.823 0.106 0.000 0.738 86 V HN 0.762 nan 8.190 nan 0.000 0.469 87 Q N -0.594 119.287 119.800 0.134 0.000 2.061 87 Q HA -0.107 4.233 4.340 -0.000 0.000 0.195 87 Q C 0.927 176.923 176.000 -0.006 0.000 0.967 87 Q CA 1.304 57.151 55.803 0.073 0.000 0.829 87 Q CB -0.145 28.664 28.738 0.118 0.000 0.900 87 Q HN 0.708 nan 8.270 nan 0.000 0.450 88 Y N 1.760 122.051 120.300 -0.014 0.000 2.922 88 Y HA 0.174 4.724 4.550 -0.000 0.000 0.379 88 Y C -0.373 175.461 175.900 -0.110 0.000 1.057 88 Y CA 0.242 58.310 58.100 -0.053 0.000 1.687 88 Y CB -0.240 38.220 38.460 0.000 0.000 1.707 88 Y HN 0.135 nan 8.280 nan 0.000 0.462 89 N N -0.077 118.622 118.700 -0.001 0.000 6.334 89 N HA -0.069 4.671 4.740 -0.000 0.000 0.126 89 N C -2.686 172.871 175.510 0.078 0.000 1.087 89 N CA -0.263 52.780 53.050 -0.011 0.000 1.116 89 N CB 0.692 39.055 38.487 -0.207 0.000 1.481 89 N HN -0.039 nan 8.380 nan 0.000 1.167 90 P HA -0.046 nan 4.420 nan 0.000 0.220 90 P C 0.508 177.870 177.300 0.103 0.000 1.148 90 P CA 0.973 64.114 63.100 0.068 0.000 0.803 90 P CB 0.418 32.139 31.700 0.035 0.000 0.782 91 D N -1.532 118.946 120.400 0.130 0.000 2.324 91 D HA -0.037 4.603 4.640 -0.000 0.000 0.235 91 D C 0.240 176.658 176.300 0.196 0.000 1.095 91 D CA 0.129 54.209 54.000 0.134 0.000 0.871 91 D CB -0.252 40.619 40.800 0.118 0.000 0.906 91 D HN 0.155 nan 8.370 nan 0.000 0.522 92 Y N -0.104 120.203 120.300 0.012 0.000 2.625 92 Y HA 0.129 4.679 4.550 -0.000 0.000 0.285 92 Y C 1.802 177.701 175.900 -0.001 0.000 1.168 92 Y CA -0.126 57.975 58.100 0.001 0.000 1.250 92 Y CB 0.273 38.734 38.460 0.001 0.000 1.130 92 Y HN -0.180 nan 8.280 nan 0.000 0.526 93 R N 0.621 121.169 120.500 0.081 0.000 2.210 93 R HA 0.263 4.603 4.340 -0.000 0.000 0.203 93 R C 1.037 177.338 176.300 0.002 0.000 1.010 93 R CA 0.775 56.903 56.100 0.046 0.000 1.008 93 R CB -0.103 30.226 30.300 0.049 0.000 0.923 93 R HN 0.072 nan 8.270 nan 0.000 0.469 94 A N 1.240 124.043 122.820 -0.029 0.000 3.074 94 A HA 0.282 4.602 4.320 -0.000 0.000 0.251 94 A C 0.102 177.627 177.584 -0.099 0.000 1.695 94 A CA 0.213 52.221 52.037 -0.049 0.000 1.343 94 A CB -0.497 18.477 19.000 -0.044 0.000 1.078 94 A HN 0.466 nan 8.150 nan 0.000 0.644 95 K N -2.230 118.121 120.400 -0.082 0.000 2.026 95 K HA 0.070 4.390 4.320 -0.000 0.000 0.125 95 K C 0.451 177.036 176.600 -0.024 0.000 2.119 95 K CA 0.198 56.422 56.287 -0.106 0.000 1.133 95 K CB -0.631 31.714 32.500 -0.259 0.000 2.262 95 K HN 0.106 nan 8.250 nan 0.000 0.449 96 L N 1.608 122.835 121.223 0.005 0.000 2.145 96 L HA 0.321 4.661 4.340 -0.000 0.000 0.201 96 L C 2.300 179.250 176.870 0.133 0.000 1.075 96 L CA 1.728 56.630 54.840 0.104 0.000 0.773 96 L CB -0.414 41.689 42.059 0.074 0.000 0.936 96 L HN 0.256 nan 8.230 nan 0.000 0.451 97 K N 0.014 120.456 120.400 0.070 0.000 1.991 97 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 97 K C -0.605 176.026 176.600 0.051 0.000 1.049 97 K CA 1.688 58.005 56.287 0.051 0.000 0.932 97 K CB -1.482 31.037 32.500 0.031 0.000 0.717 97 K HN 0.128 nan 8.250 nan 0.000 0.441 98 P HA -0.182 nan 4.420 nan 0.000 0.201 98 P C 0.338 177.673 177.300 0.057 0.000 1.046 98 P CA 0.832 63.957 63.100 0.042 0.000 0.942 98 P CB -0.018 31.703 31.700 0.035 0.000 0.733 99 L N -1.375 119.918 121.223 0.118 0.000 2.435 99 L HA 0.075 4.415 4.340 -0.000 0.000 0.258 99 L C 1.377 178.247 176.870 0.000 0.000 1.257 99 L CA 0.926 55.834 54.840 0.114 0.000 0.823 99 L CB -1.403 40.884 42.059 0.380 0.000 1.111 99 L HN 0.166 nan 8.230 nan 0.000 0.543 100 G N -0.195 108.403 108.800 -0.336 0.000 2.663 100 G HA2 0.413 4.373 3.960 -0.000 0.000 0.320 100 G HA3 0.413 4.373 3.960 -0.000 0.000 0.320 100 G C -0.067 174.338 174.900 -0.824 0.000 0.937 100 G CA -0.106 44.730 45.100 -0.441 0.000 1.332 100 G HN 0.539 nan 8.290 nan 0.000 0.461 101 F N 0.928 120.865 119.950 -0.023 0.000 2.743 101 F HA 0.210 4.737 4.527 -0.000 0.000 0.356 101 F C 1.834 177.622 175.800 -0.020 0.000 0.845 101 F CA -0.388 57.597 58.000 -0.025 0.000 1.058 101 F CB -0.032 38.952 39.000 -0.028 0.000 0.952 101 F HN 0.411 nan 8.300 nan 0.000 0.620 102 L N 0.553 121.871 121.223 0.158 0.000 1.909 102 L HA 0.086 4.426 4.340 -0.000 0.000 0.216 102 L C 0.761 177.658 176.870 0.045 0.000 1.097 102 L CA 1.297 56.191 54.840 0.090 0.000 0.777 102 L CB -0.581 41.521 42.059 0.072 0.000 0.887 102 L HN -0.025 nan 8.230 nan 0.000 0.432 103 T N 1.657 116.224 114.554 0.022 0.000 2.860 103 T HA -0.160 4.190 4.350 -0.000 0.000 0.295 103 T C 0.286 174.985 174.700 -0.002 0.000 1.041 103 T CA 0.217 62.320 62.100 0.005 0.000 1.132 103 T CB -0.173 68.690 68.868 -0.009 0.000 1.072 103 T HN 0.293 nan 8.240 nan 0.000 0.504 104 R N 2.447 122.946 120.500 -0.001 0.000 2.679 104 R HA 0.018 4.358 4.340 -0.000 0.000 0.268 104 R C 0.361 176.652 176.300 -0.015 0.000 1.044 104 R CA -0.262 55.836 56.100 -0.005 0.000 1.105 104 R CB 0.360 30.659 30.300 -0.001 0.000 0.989 104 R HN 0.654 nan 8.270 nan 0.000 0.447 105 D N 2.135 122.517 120.400 -0.029 0.000 2.252 105 D HA 0.048 4.688 4.640 -0.000 0.000 0.289 105 D C 0.290 176.578 176.300 -0.019 0.000 1.161 105 D CA 0.128 54.110 54.000 -0.029 0.000 1.060 105 D CB 0.101 40.882 40.800 -0.032 0.000 1.143 105 D HN 0.661 nan 8.370 nan 0.000 0.519 106 A N -0.236 122.574 122.820 -0.017 0.000 2.507 106 A HA 0.147 4.466 4.320 -0.000 0.000 0.270 106 A C 0.162 177.740 177.584 -0.010 0.000 1.318 106 A CA -0.127 51.904 52.037 -0.011 0.000 0.924 106 A CB -0.257 18.737 19.000 -0.010 0.000 1.061 106 A HN 0.189 nan 8.150 nan 0.000 0.516 107 R N 0.267 120.759 120.500 -0.012 0.000 2.216 107 R HA 0.438 4.778 4.340 -0.000 0.000 0.332 107 R C -0.599 175.697 176.300 -0.007 0.000 1.056 107 R CA -0.145 55.949 56.100 -0.010 0.000 0.901 107 R CB 1.259 31.551 30.300 -0.013 0.000 1.039 107 R HN 0.229 nan 8.270 nan 0.000 0.456 108 V N -0.161 119.750 119.914 -0.005 0.000 2.588 108 V HA 0.347 4.467 4.120 -0.000 0.000 0.304 108 V C 0.302 176.395 176.094 -0.003 0.000 1.042 108 V CA -1.290 61.008 62.300 -0.003 0.000 0.877 108 V CB 1.905 33.727 31.823 -0.003 0.000 0.996 108 V HN 0.443 nan 8.190 nan 0.000 0.425 109 V N 5.032 124.945 119.914 -0.001 0.000 2.596 109 V HA -0.033 4.087 4.120 -0.000 0.000 0.260 109 V C 1.214 177.308 176.094 -0.001 0.000 0.968 109 V CA 0.682 62.982 62.300 0.000 0.000 1.172 109 V CB -1.488 30.337 31.823 0.002 0.000 1.014 109 V HN 1.170 nan 8.190 nan 0.000 0.468 110 E N 5.552 125.751 120.200 -0.002 0.000 2.425 110 E HA 0.108 4.458 4.350 -0.000 0.000 0.258 110 E C 0.574 177.171 176.600 -0.005 0.000 1.151 110 E CA -0.793 55.605 56.400 -0.004 0.000 0.958 110 E CB 0.852 30.550 29.700 -0.004 0.000 0.968 110 E HN 0.599 nan 8.360 nan 0.000 0.451 111 R N 0.922 121.415 120.500 -0.011 0.000 2.734 111 R HA -0.025 4.315 4.340 -0.000 0.000 0.266 111 R C -0.141 176.152 176.300 -0.011 0.000 1.044 111 R CA -0.250 55.840 56.100 -0.017 0.000 1.128 111 R CB 0.633 30.914 30.300 -0.032 0.000 1.010 111 R HN 0.518 nan 8.270 nan 0.000 0.461 112 K N 3.846 124.240 120.400 -0.010 0.000 2.268 112 K HA 0.129 4.449 4.320 -0.000 0.000 0.276 112 K C -1.222 175.374 176.600 -0.006 0.000 1.080 112 K CA -0.436 55.854 56.287 0.005 0.000 0.910 112 K CB 0.798 33.308 32.500 0.016 0.000 1.163 112 K HN 0.343 nan 8.250 nan 0.000 0.465 113 K N 4.430 124.834 120.400 0.008 0.000 2.249 113 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 113 K C -0.034 176.660 176.600 0.156 0.000 1.033 113 K CA -0.396 55.899 56.287 0.014 0.000 0.946 113 K CB 0.176 32.706 32.500 0.049 0.000 1.005 113 K HN 0.455 nan 8.250 nan 0.000 0.469 114 Y N -0.797 119.485 120.300 -0.031 0.000 2.641 114 Y HA 0.117 4.667 4.550 -0.000 0.000 0.351 114 Y C 1.353 177.215 175.900 -0.063 0.000 1.269 114 Y CA -0.373 57.702 58.100 -0.042 0.000 1.485 114 Y CB 0.079 38.519 38.460 -0.033 0.000 1.364 114 Y HN 0.768 nan 8.280 nan 0.000 0.651 115 G N 1.334 110.136 108.800 0.004 0.000 2.153 115 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.252 115 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.252 115 G C -0.363 174.454 174.900 -0.138 0.000 0.994 115 G CA 0.437 45.450 45.100 -0.145 0.000 0.698 115 G HN 0.707 nan 8.290 nan 0.000 0.521 116 K N -0.874 119.456 120.400 -0.117 0.000 2.670 116 K HA 0.264 4.584 4.320 -0.000 0.000 0.274 116 K C 0.912 177.456 176.600 -0.094 0.000 1.068 116 K CA -0.912 55.292 56.287 -0.139 0.000 0.967 116 K CB 0.660 33.143 32.500 -0.028 0.000 1.297 116 K HN 0.151 nan 8.250 nan 0.000 0.477 117 H N 1.716 120.801 119.070 0.026 0.000 2.450 117 H HA -0.189 4.367 4.556 -0.000 0.000 0.291 117 H C -0.002 175.339 175.328 0.022 0.000 1.128 117 H CA 1.449 57.510 56.048 0.023 0.000 1.203 117 H CB 0.286 30.058 29.762 0.017 0.000 1.356 117 H HN 0.365 nan 8.280 nan 0.000 0.503 118 K N -1.405 119.071 120.400 0.126 0.000 3.320 118 K HA 0.436 4.756 4.320 -0.000 0.000 0.194 118 K C 0.407 177.036 176.600 0.048 0.000 1.085 118 K CA 0.447 56.781 56.287 0.078 0.000 0.901 118 K CB 1.494 34.039 32.500 0.075 0.000 0.765 118 K HN 0.196 nan 8.250 nan 0.000 0.480 119 A N 0.633 123.477 122.820 0.039 0.000 3.746 119 A HA -0.317 4.003 4.320 -0.000 0.000 0.242 119 A C 1.442 179.041 177.584 0.027 0.000 0.736 119 A CA 1.965 54.019 52.037 0.028 0.000 1.370 119 A CB -0.895 18.116 19.000 0.019 0.000 1.130 119 A HN 0.491 nan 8.150 nan 0.000 0.696 120 R N -2.782 117.736 120.500 0.030 0.000 2.871 120 R HA 0.174 4.514 4.340 -0.000 0.000 0.176 120 R C 0.843 177.162 176.300 0.032 0.000 0.830 120 R CA -0.117 55.998 56.100 0.025 0.000 1.160 120 R CB 0.111 30.424 30.300 0.022 0.000 1.614 120 R HN 0.281 nan 8.270 nan 0.000 0.596 121 R N 3.214 123.744 120.500 0.050 0.000 2.540 121 R HA 0.172 4.512 4.340 -0.000 0.000 0.317 121 R C -0.678 175.678 176.300 0.094 0.000 1.233 121 R CA 0.220 56.364 56.100 0.075 0.000 1.003 121 R CB -0.385 29.970 30.300 0.092 0.000 1.034 121 R HN 0.178 nan 8.270 nan 0.000 0.483 122 A N 6.920 129.772 122.820 0.054 0.000 2.346 122 A HA 0.380 4.700 4.320 -0.000 0.000 0.252 122 A C -1.827 175.804 177.584 0.078 0.000 1.089 122 A CA -1.047 50.996 52.037 0.011 0.000 0.797 122 A CB -0.108 18.885 19.000 -0.012 0.000 1.047 122 A HN 0.608 nan 8.150 nan 0.000 0.494 123 P HA 0.047 nan 4.420 nan 0.000 0.273 123 P C -0.717 176.665 177.300 0.137 0.000 1.250 123 P CA -0.250 62.938 63.100 0.146 0.000 0.793 123 P CB 0.380 32.085 31.700 0.007 0.000 1.011 124 Q N 0.782 120.677 119.800 0.159 0.000 2.293 124 Q HA 0.089 4.429 4.340 -0.000 0.000 0.263 124 Q C -0.651 175.455 176.000 0.176 0.000 1.002 124 Q CA -0.354 55.531 55.803 0.137 0.000 0.910 124 Q CB -0.037 28.761 28.738 0.100 0.000 1.185 124 Q HN 0.457 nan 8.270 nan 0.000 0.401 125 Y N 3.372 123.685 120.300 0.021 0.000 2.511 125 Y HA -0.041 4.509 4.550 -0.000 0.000 0.332 125 Y C 0.202 176.107 175.900 0.009 0.000 1.177 125 Y CA 0.062 58.168 58.100 0.010 0.000 1.422 125 Y CB 0.899 39.363 38.460 0.006 0.000 1.271 125 Y HN 0.791 nan 8.280 nan 0.000 0.550 126 S N 3.759 119.637 115.700 0.297 0.000 2.811 126 S HA 0.025 4.495 4.470 -0.000 0.000 0.237 126 S C 1.074 175.590 174.600 -0.141 0.000 1.038 126 S CA 0.226 58.441 58.200 0.024 0.000 0.881 126 S CB 0.202 63.445 63.200 0.070 0.000 0.815 126 S HN 0.846 nan 8.310 nan 0.000 0.582 127 K N 0.404 120.794 120.400 -0.017 0.000 3.443 127 K HA -0.246 4.074 4.320 -0.000 0.000 0.323 127 K C 0.317 176.904 176.600 -0.021 0.000 0.757 127 K CA 1.604 57.862 56.287 -0.048 0.000 1.417 127 K CB -0.796 31.513 32.500 -0.319 0.000 1.338 127 K HN 0.425 nan 8.250 nan 0.000 0.459 128 R N 0.000 120.477 120.500 -0.038 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 128 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535