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 2wrk_1_I DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA 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 0.000 176.639 176.600 0.064 0.000 1.382 2 E CA 0.000 56.456 56.400 0.092 0.000 0.976 2 E CB 0.000 29.743 29.700 0.072 0.000 0.812 3 Q N 0.847 120.707 119.800 0.099 0.000 2.341 3 Q HA 0.368 4.708 4.340 -0.000 0.000 0.268 3 Q C -1.741 174.323 176.000 0.107 0.000 1.013 3 Q CA -0.690 55.159 55.803 0.077 0.000 0.798 3 Q CB 1.488 30.217 28.738 -0.015 0.000 1.253 3 Q HN 0.159 nan 8.270 nan 0.000 0.457 4 Y N 1.686 121.817 120.300 -0.280 0.000 2.334 4 Y HA 0.351 4.901 4.550 -0.000 0.000 0.328 4 Y C -0.460 175.613 175.900 0.288 0.000 1.130 4 Y CA -0.835 57.183 58.100 -0.137 0.000 1.163 4 Y CB 0.734 39.074 38.460 -0.200 0.000 1.207 4 Y HN 0.520 nan 8.280 nan 0.000 0.471 5 Y N 0.048 120.560 120.300 0.353 0.000 2.576 5 Y HA 0.827 5.377 4.550 -0.000 0.000 0.346 5 Y C -0.300 175.752 175.900 0.253 0.000 1.018 5 Y CA -0.985 57.317 58.100 0.338 0.000 1.050 5 Y CB 2.563 41.204 38.460 0.301 0.000 1.280 5 Y HN 0.710 nan 8.280 nan 0.000 0.474 6 G N 1.520 109.977 108.800 -0.573 0.000 2.596 6 G HA2 0.414 4.374 3.960 -0.000 0.000 0.296 6 G HA3 0.414 4.374 3.960 -0.000 0.000 0.296 6 G C -1.985 172.563 174.900 -0.588 0.000 1.513 6 G CA -0.783 43.985 45.100 -0.553 0.000 0.851 6 G HN 0.485 nan 8.290 nan 0.000 0.548 7 T N 0.636 114.947 114.554 -0.405 0.000 2.792 7 T HA 0.720 5.070 4.350 -0.000 0.000 0.280 7 T C 0.418 175.076 174.700 -0.071 0.000 0.990 7 T CA -0.015 61.978 62.100 -0.178 0.000 0.960 7 T CB 1.637 70.440 68.868 -0.107 0.000 0.939 7 T HN 1.006 nan 8.240 nan 0.000 0.439 8 G N 2.371 111.157 108.800 -0.024 0.000 2.448 8 G HA2 0.764 4.724 3.960 -0.000 0.000 0.324 8 G HA3 0.764 4.724 3.960 -0.000 0.000 0.324 8 G C -1.040 173.867 174.900 0.011 0.000 1.203 8 G CA -0.778 44.322 45.100 0.001 0.000 0.954 8 G HN 0.584 nan 8.290 nan 0.000 0.480 9 R N 0.576 121.083 120.500 0.011 0.000 2.584 9 R HA 0.482 4.822 4.340 -0.000 0.000 0.276 9 R C -0.972 175.334 176.300 0.009 0.000 1.046 9 R CA -0.880 55.228 56.100 0.013 0.000 0.906 9 R CB 2.559 32.865 30.300 0.011 0.000 1.215 9 R HN 0.401 nan 8.270 nan 0.000 0.449 10 R N 2.936 123.441 120.500 0.010 0.000 2.629 10 R HA 0.113 4.453 4.340 -0.000 0.000 0.275 10 R C -1.378 174.923 176.300 0.002 0.000 1.719 10 R CA -0.449 55.652 56.100 0.002 0.000 1.472 10 R CB 0.988 31.288 30.300 -0.001 0.000 1.237 10 R HN 0.755 nan 8.270 nan 0.000 0.589 11 K N 3.100 123.501 120.400 0.002 0.000 6.236 11 K HA -0.215 4.105 4.320 -0.000 0.000 0.607 11 K C -0.173 176.431 176.600 0.007 0.000 1.570 11 K CA 1.275 57.564 56.287 0.002 0.000 1.551 11 K CB -0.070 32.428 32.500 -0.002 0.000 1.812 11 K HN 0.733 nan 8.250 nan 0.000 0.338 12 E N -2.201 118.004 120.200 0.009 0.000 3.912 12 E HA -0.276 4.074 4.350 -0.000 0.000 0.335 12 E C -0.127 176.485 176.600 0.019 0.000 0.654 12 E CA 2.058 58.465 56.400 0.013 0.000 1.177 12 E CB -1.633 28.074 29.700 0.011 0.000 1.650 12 E HN 0.843 nan 8.360 nan 0.000 0.430 13 A N 1.136 123.968 122.820 0.020 0.000 2.276 13 A HA 0.589 4.909 4.320 -0.000 0.000 0.316 13 A C 0.054 177.654 177.584 0.027 0.000 1.229 13 A CA -0.328 51.727 52.037 0.030 0.000 0.851 13 A CB 1.283 20.304 19.000 0.035 0.000 1.165 13 A HN -0.007 nan 8.150 nan 0.000 0.513 14 V N 1.640 121.571 119.914 0.028 0.000 2.487 14 V HA 0.760 4.880 4.120 -0.000 0.000 0.298 14 V C 0.263 176.368 176.094 0.019 0.000 1.028 14 V CA -0.259 62.054 62.300 0.023 0.000 0.860 14 V CB 1.401 33.237 31.823 0.022 0.000 0.991 14 V HN 1.234 nan 8.190 nan 0.000 0.427 15 A N 5.235 128.065 122.820 0.016 0.000 2.386 15 A HA 0.860 5.180 4.320 -0.000 0.000 0.311 15 A C -0.498 177.078 177.584 -0.012 0.000 1.068 15 A CA -0.858 51.178 52.037 -0.002 0.000 0.743 15 A CB 1.521 20.536 19.000 0.025 0.000 1.258 15 A HN 0.737 nan 8.150 nan 0.000 0.429 16 R N 1.593 122.044 120.500 -0.082 0.000 2.265 16 R HA 0.529 4.869 4.340 -0.000 0.000 0.328 16 R C -1.387 174.752 176.300 -0.268 0.000 0.969 16 R CA -0.471 55.571 56.100 -0.097 0.000 0.832 16 R CB 1.688 31.817 30.300 -0.285 0.000 1.139 16 R HN 0.431 nan 8.270 nan 0.000 0.457 17 V N 5.012 124.925 119.914 -0.002 0.000 2.448 17 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 17 V C -0.374 175.927 176.094 0.344 0.000 1.025 17 V CA -0.555 61.751 62.300 0.008 0.000 0.859 17 V CB 1.486 33.359 31.823 0.083 0.000 0.988 17 V HN 0.629 nan 8.190 nan 0.000 0.431 18 F N 5.145 125.194 119.950 0.165 0.000 2.382 18 F HA 0.516 5.043 4.527 -0.000 0.000 0.361 18 F C -0.034 175.861 175.800 0.158 0.000 1.109 18 F CA -0.849 57.267 58.000 0.192 0.000 1.031 18 F CB 1.446 40.557 39.000 0.185 0.000 1.234 18 F HN 0.221 nan 8.300 nan 0.000 0.445 19 L N 5.532 126.960 121.223 0.341 0.000 2.260 19 L HA 0.505 4.845 4.340 -0.000 0.000 0.289 19 L C -0.084 176.825 176.870 0.064 0.000 1.057 19 L CA -0.358 54.587 54.840 0.175 0.000 0.811 19 L CB 0.851 42.934 42.059 0.040 0.000 1.184 19 L HN 0.603 nan 8.230 nan 0.000 0.429 20 R N 3.728 124.257 120.500 0.048 0.000 2.740 20 R HA 0.510 4.850 4.340 -0.000 0.000 0.282 20 R C -2.610 173.538 176.300 -0.253 0.000 0.969 20 R CA -2.025 54.017 56.100 -0.096 0.000 0.918 20 R CB 2.097 32.384 30.300 -0.021 0.000 1.175 20 R HN 0.250 nan 8.270 nan 0.000 0.464 21 P HA 0.252 nan 4.420 nan 0.000 0.275 21 P C -0.353 176.792 177.300 -0.258 0.000 1.228 21 P CA 0.024 62.787 63.100 -0.562 0.000 0.786 21 P CB 1.152 32.551 31.700 -0.500 0.000 0.927 22 G N 1.666 110.346 108.800 -0.200 0.000 2.356 22 G HA2 0.061 4.021 3.960 -0.000 0.000 0.281 22 G HA3 0.061 4.021 3.960 -0.000 0.000 0.281 22 G C 0.291 175.158 174.900 -0.055 0.000 1.246 22 G CA -0.258 44.787 45.100 -0.093 0.000 0.889 22 G HN 0.444 nan 8.290 nan 0.000 0.486 23 N N -0.876 117.801 118.700 -0.039 0.000 2.106 23 N HA 0.338 5.078 4.740 -0.000 0.000 0.188 23 N C 1.516 176.995 175.510 -0.051 0.000 1.029 23 N CA 2.400 55.425 53.050 -0.041 0.000 0.848 23 N CB 0.080 38.548 38.487 -0.030 0.000 1.007 23 N HN 1.923 nan 8.380 nan 0.000 0.423 24 G N -1.023 107.763 108.800 -0.024 0.000 3.288 24 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 24 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 24 G C -0.483 174.409 174.900 -0.013 0.000 0.944 24 G CA -0.143 44.948 45.100 -0.015 0.000 0.854 24 G HN 0.670 nan 8.290 nan 0.000 0.632 25 K N 0.199 120.599 120.400 -0.001 0.000 2.219 25 K HA 0.739 5.059 4.320 -0.000 0.000 0.258 25 K C -0.629 175.982 176.600 0.019 0.000 1.008 25 K CA -0.564 55.729 56.287 0.009 0.000 0.928 25 K CB 2.069 34.582 32.500 0.022 0.000 0.983 25 K HN 0.102 nan 8.250 nan 0.000 0.484 26 V N 1.365 121.296 119.914 0.028 0.000 2.760 26 V HA 0.251 4.371 4.120 -0.000 0.000 0.309 26 V C -1.004 175.153 176.094 0.105 0.000 1.077 26 V CA -0.845 61.483 62.300 0.046 0.000 0.910 26 V CB 2.383 34.176 31.823 -0.049 0.000 1.008 26 V HN 0.976 nan 8.190 nan 0.000 0.424 27 T N 3.954 118.584 114.554 0.125 0.000 2.758 27 T HA 0.625 4.975 4.350 -0.000 0.000 0.285 27 T C -0.433 174.283 174.700 0.027 0.000 0.981 27 T CA -0.418 61.755 62.100 0.122 0.000 0.965 27 T CB 1.487 70.491 68.868 0.226 0.000 0.927 27 T HN 0.353 nan 8.240 nan 0.000 0.448 28 V N 3.969 123.830 119.914 -0.089 0.000 2.459 28 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 28 V C 0.562 176.388 176.094 -0.446 0.000 1.029 28 V CA -1.013 61.110 62.300 -0.295 0.000 0.874 28 V CB 1.127 32.707 31.823 -0.405 0.000 0.985 28 V HN 0.993 nan 8.190 nan 0.000 0.438 29 N N 3.528 121.969 118.700 -0.431 0.000 2.714 29 N HA -0.190 4.550 4.740 -0.000 0.000 0.252 29 N C 0.928 176.323 175.510 -0.192 0.000 1.014 29 N CA 1.345 54.181 53.050 -0.357 0.000 0.735 29 N CB -0.805 37.357 38.487 -0.542 0.000 0.924 29 N HN 1.551 nan 8.380 nan 0.000 0.540 30 G N -0.608 108.170 108.800 -0.037 0.000 2.371 30 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.299 30 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.299 30 G C -0.176 174.716 174.900 -0.014 0.000 1.014 30 G CA 0.979 46.119 45.100 0.065 0.000 1.097 30 G HN 0.757 nan 8.290 nan 0.000 0.512 31 Q N -1.072 118.697 119.800 -0.052 0.000 2.630 31 Q HA 0.365 4.705 4.340 -0.000 0.000 0.295 31 Q C -1.378 174.613 176.000 -0.015 0.000 0.944 31 Q CA -0.973 54.803 55.803 -0.045 0.000 0.766 31 Q CB 1.411 30.096 28.738 -0.088 0.000 1.471 31 Q HN 0.247 nan 8.270 nan 0.000 0.416 32 D N 1.090 121.502 120.400 0.020 0.000 2.351 32 D HA 0.009 4.649 4.640 -0.000 0.000 0.251 32 D C 0.505 176.850 176.300 0.076 0.000 1.137 32 D CA 0.073 54.111 54.000 0.064 0.000 0.879 32 D CB 0.687 41.524 40.800 0.063 0.000 1.181 32 D HN 0.508 nan 8.370 nan 0.000 0.448 33 F N 5.077 125.015 119.950 -0.021 0.000 2.008 33 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 33 F C 1.366 177.198 175.800 0.053 0.000 1.156 33 F CA 1.660 59.651 58.000 -0.015 0.000 1.191 33 F CB -0.594 38.442 39.000 0.060 0.000 0.955 33 F HN 0.409 nan 8.300 nan 0.000 0.497 34 N N 0.668 119.504 118.700 0.227 0.000 2.648 34 N HA -0.052 4.688 4.740 -0.000 0.000 0.210 34 N C 0.920 176.453 175.510 0.037 0.000 1.464 34 N CA 0.777 53.897 53.050 0.115 0.000 0.890 34 N CB -0.233 38.377 38.487 0.205 0.000 1.179 34 N HN 0.603 nan 8.380 nan 0.000 0.476 35 E N -1.662 118.530 120.200 -0.013 0.000 2.641 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.201 35 E C 0.349 176.931 176.600 -0.030 0.000 0.921 35 E CA -0.036 56.361 56.400 -0.004 0.000 1.551 35 E CB -0.073 29.641 29.700 0.023 0.000 1.640 35 E HN 0.381 nan 8.360 nan 0.000 0.906 36 Y N -0.267 119.882 120.300 -0.252 0.000 2.490 36 Y HA 0.266 4.816 4.550 -0.000 0.000 0.285 36 Y C 0.464 176.191 175.900 -0.289 0.000 1.117 36 Y CA 0.830 58.721 58.100 -0.349 0.000 1.262 36 Y CB 0.446 38.550 38.460 -0.594 0.000 1.043 36 Y HN -0.062 nan 8.280 nan 0.000 0.553 37 F N 1.376 121.150 119.950 -0.294 0.000 2.879 37 F HA 0.252 4.779 4.527 -0.000 0.000 0.354 37 F C 0.288 175.934 175.800 -0.256 0.000 1.291 37 F CA -0.706 57.067 58.000 -0.378 0.000 1.238 37 F CB 0.113 38.776 39.000 -0.562 0.000 1.005 37 F HN -0.114 nan 8.300 nan 0.000 0.508 38 Q N 0.735 120.520 119.800 -0.024 0.000 2.293 38 Q HA 0.388 4.728 4.340 -0.000 0.000 0.263 38 Q C 1.126 177.111 176.000 -0.025 0.000 1.002 38 Q CA 1.000 56.791 55.803 -0.020 0.000 0.910 38 Q CB 1.134 29.859 28.738 -0.022 0.000 1.185 38 Q HN 0.709 nan 8.270 nan 0.000 0.401 39 G N 3.563 112.353 108.800 -0.016 0.000 2.268 39 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.240 39 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.240 39 G C 0.108 174.988 174.900 -0.033 0.000 1.010 39 G CA 0.031 45.118 45.100 -0.021 0.000 0.618 39 G HN 0.594 nan 8.290 nan 0.000 0.516 40 L N 2.477 123.670 121.223 -0.050 0.000 2.462 40 L HA 0.233 4.573 4.340 -0.000 0.000 0.283 40 L C 1.677 178.506 176.870 -0.068 0.000 1.166 40 L CA -0.512 54.279 54.840 -0.081 0.000 0.964 40 L CB 1.013 42.984 42.059 -0.147 0.000 1.294 40 L HN 0.032 nan 8.230 nan 0.000 0.449 41 V N 3.115 123.001 119.914 -0.046 0.000 3.392 41 V HA -0.164 3.956 4.120 -0.000 0.000 0.273 41 V C 1.698 177.773 176.094 -0.032 0.000 1.228 41 V CA 1.243 63.527 62.300 -0.027 0.000 1.224 41 V CB -1.317 30.493 31.823 -0.021 0.000 0.986 41 V HN 0.797 nan 8.190 nan 0.000 0.494 42 R N -0.309 120.155 120.500 -0.059 0.000 2.756 42 R HA 0.283 4.623 4.340 -0.000 0.000 0.170 42 R C 2.304 178.572 176.300 -0.053 0.000 0.800 42 R CA 0.826 56.890 56.100 -0.061 0.000 1.052 42 R CB -0.348 29.893 30.300 -0.097 0.000 1.437 42 R HN 0.263 nan 8.270 nan 0.000 0.607 43 A N 1.428 124.157 122.820 -0.151 0.000 1.888 43 A HA -0.358 3.962 4.320 -0.000 0.000 0.249 43 A C 2.026 179.740 177.584 0.216 0.000 2.120 43 A CA 3.245 55.187 52.037 -0.159 0.000 0.772 43 A CB -1.866 16.975 19.000 -0.265 0.000 0.844 43 A HN 0.496 nan 8.150 nan 0.000 0.525 44 V N -2.447 117.623 119.914 0.258 0.000 2.736 44 V HA -0.158 3.962 4.120 -0.000 0.000 0.262 44 V C 2.366 178.561 176.094 0.169 0.000 1.114 44 V CA 2.386 64.849 62.300 0.272 0.000 1.133 44 V CB -2.019 29.906 31.823 0.169 0.000 0.703 44 V HN 1.000 nan 8.190 nan 0.000 0.495 45 A N 0.847 123.741 122.820 0.124 0.000 1.902 45 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 45 A C 2.550 180.209 177.584 0.124 0.000 1.181 45 A CA 2.125 54.217 52.037 0.092 0.000 0.623 45 A CB -1.096 17.925 19.000 0.036 0.000 0.818 45 A HN 1.097 nan 8.150 nan 0.000 0.443 46 A N -0.833 122.078 122.820 0.152 0.000 2.084 46 A HA -0.032 4.288 4.320 -0.000 0.000 0.221 46 A C 1.586 179.237 177.584 0.111 0.000 1.161 46 A CA 1.666 53.799 52.037 0.161 0.000 0.653 46 A CB -0.414 18.737 19.000 0.252 0.000 0.802 46 A HN 0.420 nan 8.150 nan 0.000 0.457 47 L N -1.006 120.254 121.223 0.061 0.000 2.607 47 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 47 L C 1.731 178.609 176.870 0.013 0.000 1.123 47 L CA 0.754 55.580 54.840 -0.024 0.000 0.890 47 L CB -0.311 41.677 42.059 -0.117 0.000 1.103 47 L HN 0.280 nan 8.230 nan 0.000 0.468 48 E N 1.101 121.368 120.200 0.110 0.000 2.160 48 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 48 E C -0.561 176.035 176.600 -0.007 0.000 0.991 48 E CA 1.344 57.837 56.400 0.154 0.000 0.810 48 E CB -0.782 29.112 29.700 0.324 0.000 0.742 48 E HN 0.310 nan 8.360 nan 0.000 0.466 49 P HA -0.163 nan 4.420 nan 0.000 0.216 49 P C 1.392 178.464 177.300 -0.381 0.000 1.153 49 P CA 1.196 63.895 63.100 -0.670 0.000 0.848 49 P CB -0.034 31.411 31.700 -0.424 0.000 0.787 50 L N -0.291 120.806 121.223 -0.210 0.000 1.994 50 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 50 L C 2.975 179.774 176.870 -0.118 0.000 1.071 50 L CA 1.645 56.391 54.840 -0.158 0.000 0.745 50 L CB -1.039 40.940 42.059 -0.134 0.000 0.892 50 L HN -0.144 nan 8.230 nan 0.000 0.431 51 R N 0.192 120.637 120.500 -0.092 0.000 2.261 51 R HA -0.134 4.206 4.340 -0.000 0.000 0.236 51 R C 1.746 177.996 176.300 -0.083 0.000 1.141 51 R CA 1.057 57.122 56.100 -0.058 0.000 1.001 51 R CB -0.373 29.911 30.300 -0.026 0.000 0.866 51 R HN 0.369 nan 8.270 nan 0.000 0.468 52 A N 0.312 123.036 122.820 -0.160 0.000 2.370 52 A HA 0.125 4.445 4.320 -0.000 0.000 0.238 52 A C 1.209 178.653 177.584 -0.232 0.000 1.289 52 A CA 0.216 52.134 52.037 -0.199 0.000 0.885 52 A CB 0.273 19.075 19.000 -0.329 0.000 0.961 52 A HN 0.195 nan 8.150 nan 0.000 0.499 53 V N -5.853 113.950 119.914 -0.185 0.000 3.544 53 V HA 0.173 4.293 4.120 -0.000 0.000 0.298 53 V C 0.340 176.397 176.094 -0.061 0.000 1.580 53 V CA 0.313 62.475 62.300 -0.230 0.000 1.122 53 V CB -0.626 31.005 31.823 -0.320 0.000 0.951 53 V HN 0.318 nan 8.190 nan 0.000 0.448 54 D N 1.570 121.970 120.400 -0.000 0.000 2.738 54 D HA -0.317 4.323 4.640 -0.000 0.000 0.165 54 D C 1.289 177.677 176.300 0.148 0.000 1.678 54 D CA 2.199 56.233 54.000 0.057 0.000 1.656 54 D CB -1.147 39.692 40.800 0.064 0.000 1.299 54 D HN 1.022 nan 8.370 nan 0.000 0.419 55 A N 0.805 123.732 122.820 0.178 0.000 2.711 55 A HA 0.319 4.639 4.320 -0.000 0.000 0.242 55 A C 1.676 179.431 177.584 0.285 0.000 1.607 55 A CA 0.259 52.520 52.037 0.374 0.000 1.370 55 A CB -0.683 18.504 19.000 0.311 0.000 0.934 55 A HN 0.414 nan 8.150 nan 0.000 0.628 56 L N -0.702 120.606 121.223 0.142 0.000 2.269 56 L HA 0.251 4.591 4.340 -0.000 0.000 0.200 56 L C 1.843 178.702 176.870 -0.018 0.000 1.069 56 L CA 0.862 55.713 54.840 0.018 0.000 0.804 56 L CB 0.067 42.105 42.059 -0.036 0.000 0.987 56 L HN 0.469 nan 8.230 nan 0.000 0.468 57 G N -1.170 107.512 108.800 -0.195 0.000 3.455 57 G HA2 0.052 4.012 3.960 -0.000 0.000 0.250 57 G HA3 0.052 4.012 3.960 -0.000 0.000 0.250 57 G C 0.243 174.861 174.900 -0.470 0.000 1.071 57 G CA -0.164 44.768 45.100 -0.281 0.000 1.812 57 G HN 0.502 nan 8.290 nan 0.000 0.643 58 H N -0.653 118.517 119.070 0.167 0.000 3.535 58 H HA 0.211 4.767 4.556 -0.000 0.000 0.260 58 H C -0.551 174.706 175.328 -0.119 0.000 1.173 58 H CA -0.199 55.889 56.048 0.066 0.000 1.168 58 H CB 0.875 30.704 29.762 0.112 0.000 1.568 58 H HN 0.312 nan 8.280 nan 0.000 0.602 59 F N 0.704 120.628 119.950 -0.043 0.000 2.577 59 F HA 0.310 4.837 4.527 -0.000 0.000 0.318 59 F C 0.779 176.530 175.800 -0.083 0.000 1.065 59 F CA -1.127 56.805 58.000 -0.114 0.000 0.929 59 F CB 1.605 40.491 39.000 -0.190 0.000 1.237 59 F HN -0.238 nan 8.300 nan 0.000 0.468 60 D N 1.161 121.616 120.400 0.091 0.000 2.363 60 D HA 0.235 4.875 4.640 -0.000 0.000 0.214 60 D C 0.484 176.844 176.300 0.099 0.000 1.093 60 D CA 0.233 54.270 54.000 0.062 0.000 0.837 60 D CB 0.121 40.936 40.800 0.024 0.000 0.948 60 D HN 0.651 nan 8.370 nan 0.000 0.507 61 A N 1.424 124.322 122.820 0.130 0.000 1.998 61 A HA -0.238 4.082 4.320 -0.000 0.000 0.332 61 A C -0.338 177.357 177.584 0.184 0.000 0.793 61 A CA 0.619 52.742 52.037 0.143 0.000 1.480 61 A CB -1.022 18.016 19.000 0.063 0.000 0.628 61 A HN 0.355 nan 8.150 nan 0.000 0.225 62 Y N 3.545 123.904 120.300 0.098 0.000 2.335 62 Y HA 0.701 5.251 4.550 -0.000 0.000 0.338 62 Y C -0.281 175.611 175.900 -0.013 0.000 0.977 62 Y CA -1.433 56.705 58.100 0.063 0.000 1.114 62 Y CB 0.927 39.463 38.460 0.126 0.000 1.182 62 Y HN 0.599 nan 8.280 nan 0.000 0.463 63 I N 4.942 125.225 120.570 -0.478 0.000 2.646 63 I HA 0.468 4.638 4.170 -0.000 0.000 0.299 63 I C -0.638 175.083 176.117 -0.661 0.000 1.036 63 I CA -0.879 60.105 61.300 -0.527 0.000 1.074 63 I CB 2.533 40.410 38.000 -0.205 0.000 1.258 63 I HN 0.533 nan 8.210 nan 0.000 0.430 64 T N 4.234 118.450 114.554 -0.562 0.000 2.963 64 T HA 0.341 4.691 4.350 -0.000 0.000 0.328 64 T C -0.976 173.582 174.700 -0.236 0.000 1.048 64 T CA -0.318 61.533 62.100 -0.416 0.000 1.033 64 T CB 1.397 70.013 68.868 -0.419 0.000 1.010 64 T HN 0.307 nan 8.240 nan 0.000 0.469 65 V N 4.454 124.268 119.914 -0.167 0.000 2.513 65 V HA 0.789 4.909 4.120 -0.000 0.000 0.299 65 V C -0.545 175.534 176.094 -0.026 0.000 1.035 65 V CA -0.788 61.479 62.300 -0.056 0.000 0.889 65 V CB 1.672 33.514 31.823 0.031 0.000 0.988 65 V HN 0.786 nan 8.190 nan 0.000 0.440 66 R N 4.008 124.510 120.500 0.003 0.000 2.686 66 R HA 0.693 5.033 4.340 -0.000 0.000 0.283 66 R C -0.081 176.240 176.300 0.035 0.000 0.978 66 R CA 0.387 56.497 56.100 0.017 0.000 0.897 66 R CB 1.867 32.168 30.300 0.002 0.000 1.192 66 R HN 1.520 nan 8.270 nan 0.000 0.457 67 G N 1.075 109.901 108.800 0.043 0.000 2.785 67 G HA2 0.213 4.173 3.960 -0.000 0.000 0.685 67 G HA3 0.213 4.173 3.960 -0.000 0.000 0.685 67 G C 0.306 175.233 174.900 0.045 0.000 1.480 67 G CA -0.340 44.784 45.100 0.040 0.000 0.915 67 G HN 1.393 nan 8.290 nan 0.000 0.576 68 G N -0.571 108.250 108.800 0.035 0.000 2.499 68 G HA2 0.524 4.484 3.960 -0.000 0.000 0.232 68 G HA3 0.524 4.484 3.960 -0.000 0.000 0.232 68 G C 1.000 175.918 174.900 0.030 0.000 1.251 68 G CA 0.897 46.014 45.100 0.029 0.000 0.917 68 G HN 2.749 nan 8.290 nan 0.000 0.580 69 G N -1.350 107.464 108.800 0.023 0.000 2.568 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.313 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.313 69 G C 0.589 175.501 174.900 0.021 0.000 1.227 69 G CA 0.646 45.754 45.100 0.013 0.000 0.979 69 G HN 0.860 nan 8.290 nan 0.000 0.486 70 K N 0.015 120.414 120.400 -0.001 0.000 2.063 70 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 70 K C 2.648 179.196 176.600 -0.087 0.000 1.048 70 K CA 2.179 58.461 56.287 -0.007 0.000 0.928 70 K CB -0.302 32.154 32.500 -0.072 0.000 0.713 70 K HN 0.391 nan 8.250 nan 0.000 0.442 71 S N -0.820 114.818 115.700 -0.104 0.000 2.368 71 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 71 S C 2.048 176.599 174.600 -0.081 0.000 1.029 71 S CA 1.466 59.589 58.200 -0.128 0.000 0.988 71 S CB -0.770 62.371 63.200 -0.097 0.000 0.838 71 S HN 0.516 nan 8.310 nan 0.000 0.462 72 G N 0.835 109.613 108.800 -0.035 0.000 2.446 72 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 72 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 72 G C 1.427 176.333 174.900 0.009 0.000 1.168 72 G CA 0.994 46.087 45.100 -0.011 0.000 0.771 72 G HN 0.634 nan 8.290 nan 0.000 0.551 73 Q N 0.039 119.864 119.800 0.042 0.000 1.985 73 Q HA -0.114 4.226 4.340 -0.000 0.000 0.207 73 Q C 2.602 178.658 176.000 0.093 0.000 0.996 73 Q CA 1.549 57.419 55.803 0.112 0.000 0.851 73 Q CB -0.410 28.471 28.738 0.239 0.000 0.921 73 Q HN 0.520 nan 8.270 nan 0.000 0.418 74 I N 1.152 121.707 120.570 -0.026 0.000 2.576 74 I HA -0.298 3.872 4.170 -0.000 0.000 0.263 74 I C 1.178 177.290 176.117 -0.008 0.000 1.183 74 I CA 0.928 62.157 61.300 -0.118 0.000 1.432 74 I CB -0.325 37.419 38.000 -0.427 0.000 1.100 74 I HN 0.217 nan 8.210 nan 0.000 0.452 75 D N 0.200 120.597 120.400 -0.005 0.000 2.338 75 D HA 0.126 4.766 4.640 -0.000 0.000 0.208 75 D C 2.204 178.522 176.300 0.030 0.000 0.997 75 D CA 0.849 54.851 54.000 0.004 0.000 0.880 75 D CB 0.199 40.986 40.800 -0.022 0.000 0.980 75 D HN 0.244 nan 8.370 nan 0.000 0.509 76 A N 0.592 123.438 122.820 0.043 0.000 2.015 76 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 76 A C 2.188 179.809 177.584 0.062 0.000 1.163 76 A CA 0.714 52.779 52.037 0.046 0.000 0.646 76 A CB -0.435 18.596 19.000 0.050 0.000 0.806 76 A HN 0.171 nan 8.150 nan 0.000 0.448 77 I N -0.934 119.693 120.570 0.095 0.000 2.277 77 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 77 I C 2.432 178.612 176.117 0.104 0.000 1.094 77 I CA 1.270 62.638 61.300 0.113 0.000 1.393 77 I CB -0.320 37.798 38.000 0.197 0.000 1.078 77 I HN 0.314 nan 8.210 nan 0.000 0.417 78 K N 1.000 121.467 120.400 0.112 0.000 2.207 78 K HA -0.260 4.060 4.320 -0.000 0.000 0.208 78 K C 2.115 178.809 176.600 0.157 0.000 1.046 78 K CA 1.572 57.943 56.287 0.140 0.000 0.929 78 K CB -0.028 32.531 32.500 0.098 0.000 0.720 78 K HN 0.232 nan 8.250 nan 0.000 0.463 79 L N 0.193 121.476 121.223 0.100 0.000 2.056 79 L HA -0.019 4.321 4.340 -0.000 0.000 0.202 79 L C 2.297 179.206 176.870 0.065 0.000 1.086 79 L CA 2.120 57.011 54.840 0.087 0.000 0.758 79 L CB -1.797 40.290 42.059 0.046 0.000 0.912 79 L HN 0.378 nan 8.230 nan 0.000 0.446 80 G N 1.577 110.400 108.800 0.039 0.000 2.740 80 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.224 80 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.224 80 G C 1.555 176.477 174.900 0.037 0.000 1.156 80 G CA 1.620 46.731 45.100 0.018 0.000 0.766 80 G HN 0.426 nan 8.290 nan 0.000 0.623 81 I N 1.727 122.325 120.570 0.046 0.000 2.076 81 I HA -0.175 3.995 4.170 -0.000 0.000 0.237 81 I C 3.348 179.477 176.117 0.019 0.000 1.059 81 I CA 1.576 62.888 61.300 0.019 0.000 1.317 81 I CB -1.671 36.326 38.000 -0.004 0.000 1.037 81 I HN 0.297 nan 8.210 nan 0.000 0.398 82 A N 0.504 123.351 122.820 0.043 0.000 2.024 82 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 82 A C 2.473 180.095 177.584 0.063 0.000 1.164 82 A CA 1.799 53.863 52.037 0.046 0.000 0.643 82 A CB -0.742 18.338 19.000 0.133 0.000 0.806 82 A HN 0.422 nan 8.150 nan 0.000 0.451 83 R N -0.826 119.705 120.500 0.052 0.000 2.236 83 R HA 0.129 4.469 4.340 -0.000 0.000 0.208 83 R C 1.871 178.187 176.300 0.027 0.000 1.036 83 R CA 1.164 57.279 56.100 0.025 0.000 1.001 83 R CB -0.232 30.059 30.300 -0.016 0.000 0.896 83 R HN 0.446 nan 8.270 nan 0.000 0.464 84 A N 0.674 123.533 122.820 0.064 0.000 1.884 84 A HA 0.041 4.361 4.320 -0.000 0.000 0.212 84 A C 1.584 179.287 177.584 0.200 0.000 1.265 84 A CA 0.420 52.544 52.037 0.145 0.000 0.626 84 A CB -0.386 18.731 19.000 0.195 0.000 0.943 84 A HN 0.307 nan 8.150 nan 0.000 0.466 85 L N -0.522 120.797 121.223 0.160 0.000 2.740 85 L HA 0.075 4.415 4.340 -0.000 0.000 0.242 85 L C 1.488 178.446 176.870 0.146 0.000 1.175 85 L CA 0.988 55.935 54.840 0.178 0.000 0.859 85 L CB -1.299 40.794 42.059 0.055 0.000 0.992 85 L HN 0.129 nan 8.230 nan 0.000 0.454 86 V N -1.230 118.758 119.914 0.123 0.000 3.263 86 V HA -0.007 4.113 4.120 -0.000 0.000 0.248 86 V C 2.367 178.490 176.094 0.047 0.000 1.145 86 V CA 1.068 63.428 62.300 0.100 0.000 1.107 86 V CB 0.695 32.567 31.823 0.083 0.000 0.797 86 V HN 0.652 nan 8.190 nan 0.000 0.467 87 Q N -0.199 119.640 119.800 0.065 0.000 2.020 87 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 87 Q C 0.546 176.491 176.000 -0.092 0.000 0.974 87 Q CA 1.723 57.535 55.803 0.016 0.000 0.829 87 Q CB -0.094 28.704 28.738 0.101 0.000 0.894 87 Q HN 0.710 nan 8.270 nan 0.000 0.433 88 Y N 1.517 121.641 120.300 -0.293 0.000 2.930 88 Y HA 0.279 4.829 4.550 -0.000 0.000 0.386 88 Y C -0.599 175.093 175.900 -0.346 0.000 1.185 88 Y CA -0.060 57.740 58.100 -0.501 0.000 1.922 88 Y CB -0.003 37.617 38.460 -1.399 0.000 2.006 88 Y HN 0.122 nan 8.280 nan 0.000 0.431 89 N N 0.465 119.062 118.700 -0.172 0.000 8.127 89 N HA -0.085 4.655 4.740 -0.000 0.000 0.082 89 N C -2.642 172.822 175.510 -0.077 0.000 0.859 89 N CA -0.219 52.711 53.050 -0.199 0.000 1.319 89 N CB 0.585 38.746 38.487 -0.544 0.000 1.167 89 N HN 0.064 nan 8.380 nan 0.000 1.426 90 P HA -0.041 nan 4.420 nan 0.000 0.217 90 P C 0.724 178.080 177.300 0.094 0.000 1.154 90 P CA 0.995 64.111 63.100 0.027 0.000 0.841 90 P CB 0.375 32.075 31.700 0.001 0.000 0.788 91 D N -0.827 119.641 120.400 0.114 0.000 2.280 91 D HA -0.176 4.464 4.640 -0.000 0.000 0.206 91 D C 0.280 176.730 176.300 0.250 0.000 0.988 91 D CA 0.971 55.068 54.000 0.160 0.000 0.886 91 D CB -0.356 40.543 40.800 0.165 0.000 0.914 91 D HN 0.234 nan 8.370 nan 0.000 0.473 92 Y N 0.487 120.795 120.300 0.013 0.000 2.758 92 Y HA 0.089 4.639 4.550 -0.000 0.000 0.351 92 Y C 1.576 177.475 175.900 -0.001 0.000 1.214 92 Y CA 0.193 58.295 58.100 0.004 0.000 1.983 92 Y CB -0.261 38.206 38.460 0.011 0.000 2.062 92 Y HN -0.174 nan 8.280 nan 0.000 0.416 93 R N 0.019 120.573 120.500 0.089 0.000 2.676 93 R HA 0.361 4.701 4.340 -0.000 0.000 0.241 93 R C 1.546 177.859 176.300 0.022 0.000 0.964 93 R CA 0.663 56.798 56.100 0.057 0.000 1.054 93 R CB 0.148 30.484 30.300 0.061 0.000 1.603 93 R HN 0.212 nan 8.270 nan 0.000 0.577 94 A N 1.344 124.164 122.820 -0.001 0.000 2.236 94 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 94 A C 0.614 178.171 177.584 -0.046 0.000 1.287 94 A CA 1.223 53.249 52.037 -0.019 0.000 0.909 94 A CB -0.306 18.679 19.000 -0.025 0.000 0.839 94 A HN 0.358 nan 8.150 nan 0.000 0.486 95 K N -3.976 116.395 120.400 -0.047 0.000 2.353 95 K HA 0.169 4.489 4.320 -0.000 0.000 0.168 95 K C 0.524 177.121 176.600 -0.006 0.000 1.921 95 K CA 0.113 56.366 56.287 -0.057 0.000 1.081 95 K CB -0.736 31.665 32.500 -0.165 0.000 1.821 95 K HN 0.021 nan 8.250 nan 0.000 0.527 96 L N 1.156 122.386 121.223 0.012 0.000 2.209 96 L HA 0.278 4.618 4.340 -0.000 0.000 0.207 96 L C 2.110 179.073 176.870 0.154 0.000 1.094 96 L CA 1.648 56.541 54.840 0.088 0.000 0.790 96 L CB -0.051 42.050 42.059 0.070 0.000 0.932 96 L HN 0.280 nan 8.230 nan 0.000 0.447 97 K N -0.387 120.070 120.400 0.095 0.000 2.141 97 K HA 0.107 4.427 4.320 -0.000 0.000 0.202 97 K C -0.636 176.009 176.600 0.075 0.000 1.045 97 K CA 0.506 56.840 56.287 0.079 0.000 0.971 97 K CB -1.197 31.333 32.500 0.050 0.000 0.795 97 K HN 0.014 nan 8.250 nan 0.000 0.459 98 P HA -0.185 nan 4.420 nan 0.000 0.218 98 P C -0.233 177.110 177.300 0.072 0.000 1.154 98 P CA 1.122 64.256 63.100 0.057 0.000 0.872 98 P CB 0.122 31.851 31.700 0.049 0.000 0.790 99 L N -2.257 119.050 121.223 0.140 0.000 2.334 99 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 99 L C 1.617 178.536 176.870 0.082 0.000 1.020 99 L CA -0.110 54.805 54.840 0.125 0.000 0.812 99 L CB 0.470 42.734 42.059 0.343 0.000 1.264 99 L HN -0.044 nan 8.230 nan 0.000 0.439 100 G N 0.524 109.264 108.800 -0.100 0.000 3.295 100 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.231 100 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.231 100 G C 0.946 175.785 174.900 -0.101 0.000 1.277 100 G CA -0.140 44.906 45.100 -0.090 0.000 1.013 100 G HN 0.514 nan 8.290 nan 0.000 0.509 101 F N -0.213 119.736 119.950 -0.003 0.000 2.449 101 F HA 0.018 4.545 4.527 -0.000 0.000 0.299 101 F C 2.236 178.037 175.800 0.003 0.000 1.092 101 F CA 0.688 58.688 58.000 -0.000 0.000 1.446 101 F CB 0.013 39.013 39.000 0.000 0.000 1.084 101 F HN 0.223 nan 8.300 nan 0.000 0.567 102 L N -1.174 120.140 121.223 0.152 0.000 2.200 102 L HA 0.027 4.367 4.340 -0.000 0.000 0.200 102 L C 0.969 177.865 176.870 0.044 0.000 1.072 102 L CA 0.293 55.188 54.840 0.091 0.000 0.787 102 L CB -0.535 41.571 42.059 0.078 0.000 0.957 102 L HN -0.172 nan 8.230 nan 0.000 0.459 103 T N 0.880 115.447 114.554 0.022 0.000 2.891 103 T HA -0.145 4.205 4.350 -0.000 0.000 0.296 103 T C 1.133 175.831 174.700 -0.004 0.000 1.025 103 T CA 0.296 62.397 62.100 0.001 0.000 1.149 103 T CB 0.842 69.700 68.868 -0.017 0.000 1.007 103 T HN 0.232 nan 8.240 nan 0.000 0.528 104 R N 2.571 123.070 120.500 -0.002 0.000 2.127 104 R HA -0.169 4.171 4.340 -0.000 0.000 0.228 104 R C 0.409 176.701 176.300 -0.013 0.000 1.125 104 R CA 2.204 58.302 56.100 -0.003 0.000 0.904 104 R CB -0.148 30.150 30.300 -0.002 0.000 0.831 104 R HN 0.869 nan 8.270 nan 0.000 0.431 105 D N -3.217 117.174 120.400 -0.016 0.000 2.826 105 D HA -0.070 4.570 4.640 -0.000 0.000 0.200 105 D C -0.617 175.675 176.300 -0.014 0.000 1.010 105 D CA 0.666 54.653 54.000 -0.020 0.000 0.832 105 D CB -1.136 39.647 40.800 -0.028 0.000 0.953 105 D HN 0.492 nan 8.370 nan 0.000 0.432 106 A N 1.546 124.360 122.820 -0.011 0.000 2.236 106 A HA 0.109 4.429 4.320 -0.000 0.000 0.214 106 A C 1.006 178.585 177.584 -0.008 0.000 1.287 106 A CA 0.171 52.204 52.037 -0.007 0.000 0.909 106 A CB -0.161 18.836 19.000 -0.005 0.000 0.839 106 A HN 0.376 nan 8.150 nan 0.000 0.486 107 R N 0.022 120.515 120.500 -0.011 0.000 2.421 107 R HA 0.332 4.672 4.340 -0.000 0.000 0.305 107 R C -0.066 176.229 176.300 -0.009 0.000 1.039 107 R CA 0.444 56.537 56.100 -0.011 0.000 1.003 107 R CB 0.416 30.706 30.300 -0.015 0.000 0.959 107 R HN 0.347 nan 8.270 nan 0.000 0.427 108 V N -0.764 119.146 119.914 -0.006 0.000 3.182 108 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 108 V C -0.082 176.010 176.094 -0.003 0.000 1.240 108 V CA -1.281 61.016 62.300 -0.004 0.000 1.063 108 V CB 1.720 33.541 31.823 -0.002 0.000 1.076 108 V HN 0.356 nan 8.190 nan 0.000 0.446 109 V N 1.462 121.376 119.914 -0.001 0.000 2.617 109 V HA 0.144 4.264 4.120 -0.000 0.000 0.304 109 V C 0.604 176.700 176.094 0.002 0.000 1.040 109 V CA 0.458 62.758 62.300 0.001 0.000 1.149 109 V CB 0.266 32.090 31.823 0.002 0.000 0.914 109 V HN 1.039 nan 8.190 nan 0.000 0.487 110 E N 4.803 125.005 120.200 0.005 0.000 2.289 110 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 110 E C 0.523 177.128 176.600 0.009 0.000 1.032 110 E CA -0.741 55.663 56.400 0.006 0.000 0.854 110 E CB 0.638 30.343 29.700 0.008 0.000 1.046 110 E HN 0.628 nan 8.360 nan 0.000 0.409 111 R N 3.993 124.498 120.500 0.007 0.000 2.638 111 R HA -0.054 4.286 4.340 -0.000 0.000 0.268 111 R C -0.203 176.108 176.300 0.017 0.000 1.006 111 R CA 0.075 56.180 56.100 0.007 0.000 1.088 111 R CB 0.596 30.895 30.300 -0.000 0.000 0.950 111 R HN 0.356 nan 8.270 nan 0.000 0.419 112 K N 4.157 124.570 120.400 0.020 0.000 2.316 112 K HA 0.075 4.395 4.320 -0.000 0.000 0.289 112 K C -0.980 175.649 176.600 0.049 0.000 1.070 112 K CA -0.152 56.157 56.287 0.037 0.000 0.928 112 K CB 0.627 33.151 32.500 0.039 0.000 1.039 112 K HN 0.404 nan 8.250 nan 0.000 0.480 113 K N 3.936 124.381 120.400 0.076 0.000 2.174 113 K HA 0.148 4.468 4.320 -0.000 0.000 0.275 113 K C -0.335 176.401 176.600 0.227 0.000 1.015 113 K CA -0.475 55.901 56.287 0.147 0.000 0.933 113 K CB 0.490 33.082 32.500 0.154 0.000 1.025 113 K HN 0.452 nan 8.250 nan 0.000 0.463 114 Y N -0.494 119.795 120.300 -0.018 0.000 2.480 114 Y HA 0.337 4.887 4.550 -0.000 0.000 0.338 114 Y C 1.224 177.099 175.900 -0.042 0.000 1.220 114 Y CA -0.207 57.878 58.100 -0.024 0.000 1.430 114 Y CB 0.571 39.020 38.460 -0.019 0.000 1.311 114 Y HN 0.733 nan 8.280 nan 0.000 0.575 115 G N 2.519 111.256 108.800 -0.105 0.000 2.399 115 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 115 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 115 G C -0.004 174.779 174.900 -0.196 0.000 1.096 115 G CA 0.046 45.003 45.100 -0.238 0.000 0.650 115 G HN 0.630 nan 8.290 nan 0.000 0.512 116 K N -0.326 119.997 120.400 -0.127 0.000 2.211 116 K HA 0.636 4.956 4.320 -0.000 0.000 0.237 116 K C 0.718 177.248 176.600 -0.116 0.000 1.002 116 K CA -0.883 55.310 56.287 -0.157 0.000 0.885 116 K CB 0.987 33.447 32.500 -0.066 0.000 1.136 116 K HN 0.168 nan 8.250 nan 0.000 0.448 117 H N 0.851 119.926 119.070 0.008 0.000 2.448 117 H HA 0.092 4.648 4.556 -0.000 0.000 0.292 117 H C -0.010 175.327 175.328 0.015 0.000 1.035 117 H CA 1.046 57.101 56.048 0.012 0.000 1.349 117 H CB 0.512 30.279 29.762 0.008 0.000 1.425 117 H HN 0.335 nan 8.280 nan 0.000 0.539 118 K N -0.514 119.964 120.400 0.130 0.000 3.394 118 K HA 0.402 4.722 4.320 -0.000 0.000 0.175 118 K C 0.232 176.863 176.600 0.051 0.000 1.047 118 K CA 0.427 56.762 56.287 0.080 0.000 0.814 118 K CB 1.554 34.096 32.500 0.070 0.000 0.803 118 K HN 0.120 nan 8.250 nan 0.000 0.522 119 A N 0.497 123.346 122.820 0.047 0.000 4.115 119 A HA -0.327 3.993 4.320 -0.000 0.000 0.268 119 A C 1.474 179.074 177.584 0.026 0.000 0.917 119 A CA 2.138 54.196 52.037 0.036 0.000 1.090 119 A CB -0.750 18.268 19.000 0.029 0.000 1.067 119 A HN 0.488 nan 8.150 nan 0.000 0.828 120 R N -2.742 117.773 120.500 0.025 0.000 3.578 120 R HA 0.142 4.482 4.340 -0.000 0.000 0.131 120 R C 0.706 177.016 176.300 0.017 0.000 0.722 120 R CA 0.086 56.196 56.100 0.016 0.000 1.328 120 R CB -0.249 30.061 30.300 0.016 0.000 1.650 120 R HN 0.403 nan 8.270 nan 0.000 0.485 121 R N 3.124 123.647 120.500 0.037 0.000 2.507 121 R HA 0.164 4.504 4.340 -0.000 0.000 0.341 121 R C -0.796 175.529 176.300 0.041 0.000 0.960 121 R CA 0.278 56.412 56.100 0.057 0.000 1.032 121 R CB -0.160 30.197 30.300 0.095 0.000 0.933 121 R HN 0.188 nan 8.270 nan 0.000 0.418 122 A N 7.747 130.570 122.820 0.005 0.000 2.340 122 A HA 0.478 4.798 4.320 -0.000 0.000 0.268 122 A C -1.863 175.693 177.584 -0.045 0.000 1.100 122 A CA -1.352 50.648 52.037 -0.061 0.000 0.803 122 A CB 0.205 19.166 19.000 -0.064 0.000 1.043 122 A HN 0.618 nan 8.150 nan 0.000 0.488 123 P HA -0.045 nan 4.420 nan 0.000 0.271 123 P C -0.575 176.752 177.300 0.045 0.000 1.233 123 P CA -0.072 62.976 63.100 -0.087 0.000 0.795 123 P CB 0.405 31.988 31.700 -0.196 0.000 0.936 124 Q N 0.218 120.084 119.800 0.109 0.000 2.286 124 Q HA 0.129 4.469 4.340 -0.000 0.000 0.257 124 Q C -0.614 175.478 176.000 0.154 0.000 0.941 124 Q CA -0.475 55.397 55.803 0.115 0.000 0.912 124 Q CB 0.245 29.044 28.738 0.101 0.000 1.192 124 Q HN 0.476 nan 8.270 nan 0.000 0.410 125 Y N 2.745 123.046 120.300 0.003 0.000 2.425 125 Y HA -0.033 4.517 4.550 -0.000 0.000 0.331 125 Y C 0.316 176.215 175.900 -0.002 0.000 1.157 125 Y CA 0.011 58.108 58.100 -0.004 0.000 1.372 125 Y CB 0.948 39.404 38.460 -0.007 0.000 1.253 125 Y HN 0.748 nan 8.280 nan 0.000 0.536 126 S N 3.962 119.834 115.700 0.286 0.000 2.877 126 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 126 S C 1.051 175.540 174.600 -0.184 0.000 0.999 126 S CA 0.280 58.480 58.200 0.001 0.000 0.866 126 S CB 0.183 63.420 63.200 0.063 0.000 0.819 126 S HN 0.855 nan 8.310 nan 0.000 0.607 127 K N 0.548 120.928 120.400 -0.034 0.000 11.019 127 K HA -0.276 4.044 4.320 -0.000 0.000 0.526 127 K C 0.458 177.030 176.600 -0.048 0.000 0.390 127 K CA 1.657 57.907 56.287 -0.061 0.000 1.933 127 K CB -1.563 30.717 32.500 -0.367 0.000 0.774 127 K HN 0.386 nan 8.250 nan 0.000 1.230 128 R N 0.000 120.442 120.500 -0.096 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.065 56.100 -0.058 0.000 0.921 128 R CB 0.000 30.258 30.300 -0.069 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535