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 1ibl_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 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 2 E CB 0.000 29.657 29.700 -0.073 0.000 0.812 3 Q N -0.523 119.115 119.800 -0.270 0.000 2.433 3 Q HA 0.656 4.996 4.340 -0.000 0.000 0.279 3 Q C -1.857 173.808 176.000 -0.558 0.000 1.105 3 Q CA -0.527 55.169 55.803 -0.180 0.000 0.815 3 Q CB 1.895 30.616 28.738 -0.029 0.000 1.403 3 Q HN 0.196 nan 8.270 nan 0.000 0.435 4 Y N 1.021 121.496 120.300 0.291 0.000 2.424 4 Y HA 0.436 4.986 4.550 -0.000 0.000 0.323 4 Y C -1.665 174.415 175.900 0.301 0.000 1.174 4 Y CA -0.867 57.411 58.100 0.296 0.000 1.060 4 Y CB 1.552 40.229 38.460 0.361 0.000 1.314 4 Y HN 0.640 nan 8.280 nan 0.000 0.439 5 Y N 1.535 121.939 120.300 0.173 0.000 2.534 5 Y HA 0.890 5.440 4.550 -0.000 0.000 0.345 5 Y C -0.858 175.007 175.900 -0.058 0.000 1.031 5 Y CA -0.921 57.152 58.100 -0.046 0.000 1.022 5 Y CB 2.294 40.585 38.460 -0.282 0.000 1.292 5 Y HN 0.723 nan 8.280 nan 0.000 0.459 6 G N 2.138 110.351 108.800 -0.978 0.000 2.619 6 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 6 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 6 G C -0.743 173.474 174.900 -1.138 0.000 1.334 6 G CA -0.396 44.224 45.100 -0.799 0.000 0.934 6 G HN 0.678 nan 8.290 nan 0.000 0.476 7 T N -0.204 113.975 114.554 -0.624 0.000 3.440 7 T HA 0.534 4.884 4.350 -0.000 0.000 0.209 7 T C 1.037 175.611 174.700 -0.210 0.000 0.906 7 T CA 1.241 63.115 62.100 -0.377 0.000 1.757 7 T CB -0.560 68.231 68.868 -0.128 0.000 1.568 7 T HN 2.160 nan 8.240 nan 0.000 0.454 8 G N 1.522 110.252 108.800 -0.117 0.000 3.172 8 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.686 8 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.686 8 G C -0.852 174.030 174.900 -0.030 0.000 1.009 8 G CA -0.743 44.317 45.100 -0.066 0.000 0.787 8 G HN 0.541 nan 8.290 nan 0.000 0.559 9 R N 0.154 120.649 120.500 -0.010 0.000 2.817 9 R HA 0.889 5.229 4.340 -0.000 0.000 0.268 9 R C -0.352 175.954 176.300 0.011 0.000 1.027 9 R CA -1.190 54.913 56.100 0.006 0.000 0.928 9 R CB 2.059 32.364 30.300 0.009 0.000 1.228 9 R HN 0.829 nan 8.270 nan 0.000 0.469 10 R N 1.070 121.580 120.500 0.016 0.000 2.647 10 R HA 0.119 4.459 4.340 -0.000 0.000 0.260 10 R C -1.771 174.539 176.300 0.017 0.000 1.154 10 R CA -0.803 55.307 56.100 0.015 0.000 1.029 10 R CB 0.715 31.024 30.300 0.015 0.000 1.262 10 R HN 0.571 nan 8.270 nan 0.000 0.437 11 K N 3.714 124.122 120.400 0.013 0.000 4.116 11 K HA -0.288 4.032 4.320 -0.000 0.000 0.277 11 K C -0.700 175.911 176.600 0.018 0.000 0.835 11 K CA 1.683 57.978 56.287 0.013 0.000 0.740 11 K CB -0.649 31.857 32.500 0.010 0.000 1.714 11 K HN 0.864 nan 8.250 nan 0.000 0.433 12 E N -2.217 117.994 120.200 0.019 0.000 2.442 12 E HA -0.215 4.135 4.350 -0.000 0.000 0.256 12 E C -1.240 175.377 176.600 0.029 0.000 1.095 12 E CA 1.222 57.636 56.400 0.023 0.000 0.747 12 E CB -1.254 28.459 29.700 0.021 0.000 1.310 12 E HN 0.769 nan 8.360 nan 0.000 0.396 13 A N -0.809 122.030 122.820 0.031 0.000 2.574 13 A HA 0.729 5.049 4.320 -0.000 0.000 0.297 13 A C -0.967 176.639 177.584 0.036 0.000 1.062 13 A CA -0.135 51.926 52.037 0.040 0.000 0.686 13 A CB 1.903 20.933 19.000 0.050 0.000 1.285 13 A HN 0.430 nan 8.150 nan 0.000 0.403 14 V N 0.213 120.151 119.914 0.040 0.000 2.735 14 V HA 0.874 4.994 4.120 -0.000 0.000 0.310 14 V C 0.170 176.283 176.094 0.032 0.000 1.061 14 V CA -0.238 62.082 62.300 0.033 0.000 0.913 14 V CB 1.705 33.550 31.823 0.037 0.000 1.005 14 V HN 1.701 nan 8.190 nan 0.000 0.428 15 A N 4.060 126.889 122.820 0.014 0.000 2.359 15 A HA 0.772 5.092 4.320 -0.000 0.000 0.303 15 A C -0.392 177.177 177.584 -0.026 0.000 1.066 15 A CA -0.783 51.257 52.037 0.005 0.000 0.730 15 A CB 1.121 20.128 19.000 0.012 0.000 1.211 15 A HN 0.817 nan 8.150 nan 0.000 0.439 16 R N 1.711 122.224 120.500 0.022 0.000 2.196 16 R HA 0.478 4.818 4.340 -0.000 0.000 0.340 16 R C -1.135 175.154 176.300 -0.019 0.000 1.043 16 R CA -0.347 55.800 56.100 0.077 0.000 0.883 16 R CB 1.379 31.848 30.300 0.282 0.000 1.078 16 R HN 0.404 nan 8.270 nan 0.000 0.462 17 V N 5.397 125.150 119.914 -0.269 0.000 2.357 17 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 17 V C -0.735 175.285 176.094 -0.123 0.000 1.018 17 V CA -0.609 61.607 62.300 -0.141 0.000 0.841 17 V CB 0.868 32.590 31.823 -0.168 0.000 0.991 17 V HN 0.549 nan 8.190 nan 0.000 0.437 18 F N 5.189 125.292 119.950 0.256 0.000 2.375 18 F HA 0.545 5.072 4.527 -0.000 0.000 0.361 18 F C 0.096 176.066 175.800 0.284 0.000 1.117 18 F CA -0.601 57.600 58.000 0.334 0.000 1.037 18 F CB 1.285 40.492 39.000 0.345 0.000 1.192 18 F HN 0.212 nan 8.300 nan 0.000 0.452 19 L N 5.357 126.862 121.223 0.471 0.000 2.260 19 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 19 L C -0.108 177.052 176.870 0.484 0.000 1.057 19 L CA -0.396 54.747 54.840 0.504 0.000 0.811 19 L CB 0.838 43.250 42.059 0.588 0.000 1.184 19 L HN 0.601 nan 8.230 nan 0.000 0.429 20 R N 3.669 124.336 120.500 0.279 0.000 2.686 20 R HA 0.508 4.848 4.340 -0.000 0.000 0.286 20 R C -2.602 173.618 176.300 -0.133 0.000 0.969 20 R CA -1.953 54.200 56.100 0.089 0.000 0.898 20 R CB 1.959 32.311 30.300 0.088 0.000 1.183 20 R HN 0.276 nan 8.270 nan 0.000 0.456 21 P HA 0.276 nan 4.420 nan 0.000 0.272 21 P C -0.163 177.036 177.300 -0.169 0.000 1.240 21 P CA 0.003 62.859 63.100 -0.405 0.000 0.791 21 P CB 0.926 32.413 31.700 -0.356 0.000 0.978 22 G N 0.095 108.818 108.800 -0.128 0.000 2.356 22 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.266 22 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.266 22 G C 0.524 175.408 174.900 -0.027 0.000 1.312 22 G CA -0.029 45.038 45.100 -0.056 0.000 0.922 22 G HN 0.488 nan 8.290 nan 0.000 0.480 23 N N -0.355 118.339 118.700 -0.010 0.000 2.043 23 N HA 0.149 4.889 4.740 -0.000 0.000 0.193 23 N C 1.543 177.056 175.510 0.006 0.000 1.037 23 N CA 2.423 55.473 53.050 -0.001 0.000 0.851 23 N CB -0.089 38.401 38.487 0.004 0.000 1.027 23 N HN 1.946 nan 8.380 nan 0.000 0.422 24 G N 0.488 109.295 108.800 0.013 0.000 2.215 24 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.187 24 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.187 24 G C -0.726 174.177 174.900 0.005 0.000 1.039 24 G CA -0.108 45.000 45.100 0.012 0.000 0.771 24 G HN 0.594 nan 8.290 nan 0.000 0.507 25 K N 0.517 120.931 120.400 0.023 0.000 2.297 25 K HA 0.681 5.001 4.320 -0.000 0.000 0.286 25 K C 0.024 176.657 176.600 0.055 0.000 1.053 25 K CA -0.681 55.628 56.287 0.037 0.000 0.940 25 K CB 2.134 34.661 32.500 0.045 0.000 1.019 25 K HN 0.075 nan 8.250 nan 0.000 0.475 26 V N 2.390 122.338 119.914 0.057 0.000 2.532 26 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 26 V C -0.269 175.924 176.094 0.165 0.000 1.041 26 V CA -0.780 61.575 62.300 0.091 0.000 0.926 26 V CB 1.555 33.370 31.823 -0.014 0.000 0.992 26 V HN 0.932 nan 8.190 nan 0.000 0.457 27 T N 2.861 117.511 114.554 0.160 0.000 2.985 27 T HA 0.387 4.737 4.350 -0.000 0.000 0.315 27 T C -0.566 174.129 174.700 -0.008 0.000 1.001 27 T CA -0.360 61.811 62.100 0.118 0.000 1.016 27 T CB 1.328 70.311 68.868 0.191 0.000 0.993 27 T HN 0.384 nan 8.240 nan 0.000 0.454 28 V N 4.398 124.244 119.914 -0.114 0.000 2.334 28 V HA 0.305 4.425 4.120 -0.000 0.000 0.267 28 V C 0.184 176.015 176.094 -0.439 0.000 1.040 28 V CA -0.882 61.201 62.300 -0.362 0.000 0.866 28 V CB 0.035 31.457 31.823 -0.670 0.000 1.019 28 V HN 0.999 nan 8.190 nan 0.000 0.468 29 N N 3.811 122.297 118.700 -0.355 0.000 2.708 29 N HA -0.161 4.579 4.740 -0.000 0.000 0.255 29 N C 0.894 176.346 175.510 -0.097 0.000 1.046 29 N CA 1.247 54.154 53.050 -0.238 0.000 0.715 29 N CB -1.129 37.163 38.487 -0.324 0.000 0.895 29 N HN 1.466 nan 8.380 nan 0.000 0.545 30 G N -0.242 108.568 108.800 0.017 0.000 2.372 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.297 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.297 30 G C -0.301 174.609 174.900 0.016 0.000 1.005 30 G CA 0.871 46.009 45.100 0.064 0.000 1.173 30 G HN 0.692 nan 8.290 nan 0.000 0.511 31 Q N -0.893 118.905 119.800 -0.002 0.000 2.527 31 Q HA 0.199 4.539 4.340 -0.000 0.000 0.280 31 Q C -1.241 174.769 176.000 0.017 0.000 0.977 31 Q CA -1.058 54.746 55.803 0.001 0.000 0.837 31 Q CB 1.590 30.323 28.738 -0.010 0.000 1.454 31 Q HN 0.309 nan 8.270 nan 0.000 0.387 32 D N 0.908 121.334 120.400 0.043 0.000 2.389 32 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 32 D C 0.589 176.951 176.300 0.103 0.000 1.128 32 D CA 0.231 54.283 54.000 0.087 0.000 0.884 32 D CB 0.682 41.533 40.800 0.085 0.000 1.194 32 D HN 0.502 nan 8.370 nan 0.000 0.441 33 F N 4.798 124.754 119.950 0.010 0.000 2.111 33 F HA -0.327 4.200 4.527 -0.000 0.000 0.300 33 F C 1.782 177.628 175.800 0.076 0.000 1.088 33 F CA 1.806 59.824 58.000 0.031 0.000 1.243 33 F CB 0.005 39.074 39.000 0.116 0.000 0.996 33 F HN 0.453 nan 8.300 nan 0.000 0.483 34 N N -0.007 118.831 118.700 0.230 0.000 2.270 34 N HA -0.152 4.588 4.740 -0.000 0.000 0.181 34 N C 1.748 177.280 175.510 0.037 0.000 1.016 34 N CA 1.220 54.355 53.050 0.142 0.000 0.870 34 N CB -0.459 38.130 38.487 0.170 0.000 0.979 34 N HN 0.351 nan 8.380 nan 0.000 0.431 35 E N 0.386 120.604 120.200 0.030 0.000 2.204 35 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 35 E C 1.619 178.200 176.600 -0.032 0.000 0.989 35 E CA 0.684 57.089 56.400 0.007 0.000 0.824 35 E CB -0.166 29.549 29.700 0.025 0.000 0.756 35 E HN 0.373 nan 8.360 nan 0.000 0.477 36 Y N -0.422 119.704 120.300 -0.290 0.000 2.153 36 Y HA 0.085 4.635 4.550 -0.000 0.000 0.289 36 Y C 0.579 176.226 175.900 -0.421 0.000 1.119 36 Y CA 1.025 58.851 58.100 -0.457 0.000 1.116 36 Y CB -0.147 37.822 38.460 -0.819 0.000 1.004 36 Y HN -0.059 nan 8.280 nan 0.000 0.501 37 F N 2.238 122.049 119.950 -0.231 0.000 2.705 37 F HA 0.119 4.646 4.527 -0.000 0.000 0.355 37 F C 0.705 176.389 175.800 -0.194 0.000 1.172 37 F CA -0.544 57.270 58.000 -0.309 0.000 1.332 37 F CB -0.370 38.408 39.000 -0.370 0.000 1.621 37 F HN -0.032 nan 8.300 nan 0.000 0.605 38 Q N 2.100 121.864 119.800 -0.061 0.000 2.385 38 Q HA -0.018 4.322 4.340 -0.000 0.000 0.273 38 Q C 0.911 176.905 176.000 -0.009 0.000 1.281 38 Q CA 0.397 56.179 55.803 -0.034 0.000 0.952 38 Q CB 0.021 28.722 28.738 -0.062 0.000 1.419 38 Q HN 0.831 nan 8.270 nan 0.000 0.472 39 G N 4.075 112.884 108.800 0.016 0.000 2.363 39 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.286 39 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.286 39 G C -0.169 174.733 174.900 0.002 0.000 0.975 39 G CA 0.103 45.211 45.100 0.014 0.000 1.309 39 G HN 0.590 nan 8.290 nan 0.000 0.491 40 L N 1.574 122.799 121.223 0.003 0.000 2.470 40 L HA 0.213 4.553 4.340 -0.000 0.000 0.253 40 L C 1.916 178.766 176.870 -0.033 0.000 1.163 40 L CA -1.240 53.585 54.840 -0.025 0.000 0.932 40 L CB 1.137 43.170 42.059 -0.043 0.000 1.213 40 L HN 0.156 nan 8.230 nan 0.000 0.485 41 V N 0.613 120.517 119.914 -0.016 0.000 2.351 41 V HA -0.491 3.629 4.120 -0.000 0.000 0.245 41 V C 2.511 178.594 176.094 -0.018 0.000 1.059 41 V CA 2.546 64.840 62.300 -0.010 0.000 1.105 41 V CB -0.865 30.951 31.823 -0.011 0.000 0.845 41 V HN 0.812 nan 8.190 nan 0.000 0.477 42 R N -0.124 120.350 120.500 -0.044 0.000 2.117 42 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 42 R C 2.486 178.737 176.300 -0.081 0.000 1.143 42 R CA 1.491 57.558 56.100 -0.055 0.000 0.968 42 R CB -0.831 29.426 30.300 -0.071 0.000 0.863 42 R HN 0.667 nan 8.270 nan 0.000 0.444 43 A N 0.945 123.664 122.820 -0.168 0.000 1.913 43 A HA -0.330 3.990 4.320 -0.000 0.000 0.236 43 A C 2.267 179.854 177.584 0.006 0.000 1.760 43 A CA 2.649 54.498 52.037 -0.314 0.000 0.740 43 A CB -1.311 17.537 19.000 -0.253 0.000 0.847 43 A HN 0.194 nan 8.150 nan 0.000 0.508 44 V N -0.622 119.383 119.914 0.151 0.000 2.233 44 V HA -0.413 3.707 4.120 -0.000 0.000 0.256 44 V C 2.974 179.140 176.094 0.121 0.000 1.069 44 V CA 3.350 65.774 62.300 0.206 0.000 1.054 44 V CB -1.664 30.219 31.823 0.100 0.000 0.664 44 V HN 0.950 nan 8.190 nan 0.000 0.453 45 A N 0.001 122.849 122.820 0.046 0.000 1.935 45 A HA -0.413 3.907 4.320 -0.000 0.000 0.224 45 A C 2.400 179.990 177.584 0.010 0.000 1.324 45 A CA 3.667 55.716 52.037 0.020 0.000 0.686 45 A CB -1.380 17.623 19.000 0.006 0.000 0.837 45 A HN 1.108 nan 8.150 nan 0.000 0.481 46 A N -1.290 121.560 122.820 0.050 0.000 2.171 46 A HA -0.103 4.217 4.320 -0.000 0.000 0.223 46 A C 1.783 179.376 177.584 0.015 0.000 1.166 46 A CA 1.922 54.013 52.037 0.090 0.000 0.668 46 A CB -0.634 18.531 19.000 0.275 0.000 0.807 46 A HN 0.740 nan 8.150 nan 0.000 0.475 47 L N -2.308 118.869 121.223 -0.076 0.000 2.858 47 L HA 0.193 4.533 4.340 -0.000 0.000 0.251 47 L C 1.726 178.442 176.870 -0.257 0.000 1.149 47 L CA 0.316 55.029 54.840 -0.211 0.000 0.955 47 L CB 0.038 41.902 42.059 -0.326 0.000 1.289 47 L HN 0.208 nan 8.230 nan 0.000 0.542 48 E N 2.188 122.242 120.200 -0.244 0.000 2.136 48 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 48 E C -0.571 175.704 176.600 -0.542 0.000 1.019 48 E CA 2.209 58.434 56.400 -0.292 0.000 0.819 48 E CB -0.894 28.706 29.700 -0.166 0.000 0.739 48 E HN 0.310 nan 8.360 nan 0.000 0.458 49 P HA -0.216 nan 4.420 nan 0.000 0.216 49 P C 1.484 178.493 177.300 -0.485 0.000 1.157 49 P CA 1.539 64.144 63.100 -0.825 0.000 0.880 49 P CB -0.143 31.154 31.700 -0.673 0.000 0.791 50 L N -0.255 120.730 121.223 -0.397 0.000 1.956 50 L HA -0.170 4.170 4.340 -0.000 0.000 0.216 50 L C 2.991 179.703 176.870 -0.264 0.000 1.073 50 L CA 1.931 56.572 54.840 -0.330 0.000 0.762 50 L CB -1.058 40.843 42.059 -0.263 0.000 0.889 50 L HN -0.131 nan 8.230 nan 0.000 0.433 51 R N 0.098 120.471 120.500 -0.212 0.000 2.303 51 R HA -0.126 4.214 4.340 -0.000 0.000 0.225 51 R C 2.098 178.322 176.300 -0.127 0.000 1.114 51 R CA 0.974 56.989 56.100 -0.140 0.000 1.007 51 R CB -0.510 29.728 30.300 -0.102 0.000 0.861 51 R HN 0.413 nan 8.270 nan 0.000 0.471 52 A N 0.870 123.583 122.820 -0.178 0.000 2.123 52 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 52 A C 1.654 179.136 177.584 -0.169 0.000 1.152 52 A CA 0.876 52.846 52.037 -0.112 0.000 0.728 52 A CB 0.362 19.314 19.000 -0.079 0.000 0.814 52 A HN 0.212 nan 8.150 nan 0.000 0.464 53 V N -4.781 114.968 119.914 -0.274 0.000 3.070 53 V HA 0.280 4.400 4.120 -0.000 0.000 0.355 53 V C -0.478 175.483 176.094 -0.221 0.000 1.400 53 V CA 0.015 62.103 62.300 -0.353 0.000 1.170 53 V CB -0.618 30.699 31.823 -0.843 0.000 1.169 53 V HN 0.348 nan 8.190 nan 0.000 0.554 54 D N 0.291 120.608 120.400 -0.138 0.000 2.837 54 D HA -0.186 4.454 4.640 -0.000 0.000 0.230 54 D C 0.772 177.030 176.300 -0.070 0.000 1.152 54 D CA 1.288 55.244 54.000 -0.072 0.000 0.736 54 D CB -1.078 39.711 40.800 -0.020 0.000 1.084 54 D HN 1.012 nan 8.370 nan 0.000 0.429 55 A N -0.419 122.314 122.820 -0.144 0.000 2.301 55 A HA 0.715 5.035 4.320 -0.000 0.000 0.287 55 A C 1.655 179.195 177.584 -0.073 0.000 1.274 55 A CA 0.422 52.377 52.037 -0.136 0.000 0.865 55 A CB 0.671 19.468 19.000 -0.337 0.000 1.324 55 A HN 0.518 nan 8.150 nan 0.000 0.508 56 L N -2.994 118.216 121.223 -0.022 0.000 3.417 56 L HA -0.236 4.104 4.340 -0.000 0.000 0.368 56 L C 1.379 178.261 176.870 0.021 0.000 0.810 56 L CA 1.486 56.321 54.840 -0.008 0.000 3.108 56 L CB -1.258 40.755 42.059 -0.077 0.000 0.687 56 L HN 1.042 nan 8.230 nan 0.000 0.756 57 G N -0.615 108.192 108.800 0.011 0.000 3.474 57 G HA2 0.247 4.207 3.960 -0.000 0.000 0.269 57 G HA3 0.247 4.207 3.960 -0.000 0.000 0.269 57 G C 0.912 175.835 174.900 0.038 0.000 1.339 57 G CA 0.562 45.672 45.100 0.016 0.000 1.258 57 G HN 0.404 nan 8.290 nan 0.000 0.560 58 R N -1.516 119.025 120.500 0.069 0.000 2.208 58 R HA 0.086 4.426 4.340 -0.000 0.000 0.131 58 R C -1.221 175.103 176.300 0.041 0.000 0.610 58 R CA -0.091 56.048 56.100 0.066 0.000 1.080 58 R CB -0.055 30.317 30.300 0.118 0.000 1.294 58 R HN 0.216 nan 8.270 nan 0.000 0.476 59 F N 0.145 120.035 119.950 -0.100 0.000 2.679 59 F HA 0.621 5.148 4.527 -0.000 0.000 0.341 59 F C -0.261 175.506 175.800 -0.056 0.000 1.095 59 F CA -0.439 57.498 58.000 -0.106 0.000 1.004 59 F CB 1.639 40.546 39.000 -0.156 0.000 1.388 59 F HN -0.168 nan 8.300 nan 0.000 0.505 60 D N -0.058 120.449 120.400 0.178 0.000 2.623 60 D HA 0.634 5.274 4.640 -0.000 0.000 0.241 60 D C -2.013 174.401 176.300 0.190 0.000 1.241 60 D CA -0.304 53.768 54.000 0.120 0.000 0.788 60 D CB 2.413 43.244 40.800 0.052 0.000 1.413 60 D HN 0.731 nan 8.370 nan 0.000 0.429 61 A N 1.696 124.617 122.820 0.169 0.000 2.488 61 A HA 0.498 4.818 4.320 -0.000 0.000 0.298 61 A C -2.062 175.678 177.584 0.260 0.000 1.044 61 A CA -0.656 51.517 52.037 0.227 0.000 0.693 61 A CB 1.197 20.302 19.000 0.176 0.000 1.272 61 A HN 0.425 nan 8.150 nan 0.000 0.402 62 Y N 3.603 124.020 120.300 0.194 0.000 2.353 62 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 62 Y C -0.787 175.272 175.900 0.265 0.000 0.972 62 Y CA -1.060 57.134 58.100 0.156 0.000 1.157 62 Y CB 0.510 39.008 38.460 0.063 0.000 1.157 62 Y HN 0.551 nan 8.280 nan 0.000 0.495 63 I N 5.215 125.626 120.570 -0.265 0.000 2.603 63 I HA 0.511 4.681 4.170 -0.000 0.000 0.300 63 I C -0.389 175.470 176.117 -0.430 0.000 1.017 63 I CA -0.845 60.324 61.300 -0.219 0.000 1.098 63 I CB 2.324 40.301 38.000 -0.037 0.000 1.279 63 I HN 0.482 nan 8.210 nan 0.000 0.437 64 T N 4.140 118.558 114.554 -0.227 0.000 2.881 64 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 64 T C -1.147 173.496 174.700 -0.096 0.000 1.000 64 T CA -0.505 61.482 62.100 -0.187 0.000 0.978 64 T CB 2.175 71.004 68.868 -0.064 0.000 0.997 64 T HN 0.355 nan 8.240 nan 0.000 0.443 65 V N 4.004 123.843 119.914 -0.125 0.000 2.686 65 V HA 0.828 4.948 4.120 -0.000 0.000 0.306 65 V C -1.144 174.943 176.094 -0.011 0.000 1.065 65 V CA -0.755 61.517 62.300 -0.047 0.000 0.894 65 V CB 1.801 33.603 31.823 -0.034 0.000 1.004 65 V HN 0.855 nan 8.190 nan 0.000 0.424 66 R N 4.514 125.032 120.500 0.030 0.000 2.604 66 R HA 0.692 5.032 4.340 -0.000 0.000 0.281 66 R C -0.300 176.032 176.300 0.053 0.000 1.020 66 R CA 0.336 56.462 56.100 0.042 0.000 0.899 66 R CB 1.950 32.271 30.300 0.034 0.000 1.205 66 R HN 1.863 nan 8.270 nan 0.000 0.450 67 G N 1.336 110.171 108.800 0.058 0.000 2.999 67 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 67 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 67 G C 0.279 175.214 174.900 0.058 0.000 1.057 67 G CA -0.317 44.814 45.100 0.052 0.000 0.784 67 G HN 1.435 nan 8.290 nan 0.000 0.575 68 G N 0.537 109.367 108.800 0.049 0.000 2.709 68 G HA2 0.583 4.543 3.960 -0.000 0.000 0.228 68 G HA3 0.583 4.543 3.960 -0.000 0.000 0.228 68 G C 0.969 175.897 174.900 0.047 0.000 1.215 68 G CA 1.005 46.132 45.100 0.045 0.000 1.003 68 G HN 2.943 nan 8.290 nan 0.000 0.584 69 G N -1.048 107.783 108.800 0.051 0.000 2.706 69 G HA2 0.630 4.590 3.960 -0.000 0.000 0.297 69 G HA3 0.630 4.590 3.960 -0.000 0.000 0.297 69 G C 0.401 175.339 174.900 0.062 0.000 1.403 69 G CA 0.580 45.706 45.100 0.042 0.000 0.954 69 G HN 0.714 nan 8.290 nan 0.000 0.500 70 K N 0.414 120.846 120.400 0.054 0.000 2.107 70 K HA -0.208 4.112 4.320 -0.000 0.000 0.211 70 K C 2.639 179.258 176.600 0.032 0.000 1.049 70 K CA 1.985 58.330 56.287 0.096 0.000 0.927 70 K CB -0.072 32.434 32.500 0.010 0.000 0.714 70 K HN 0.371 nan 8.250 nan 0.000 0.452 71 S N -0.136 115.551 115.700 -0.023 0.000 2.355 71 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 71 S C 2.102 176.677 174.600 -0.042 0.000 1.031 71 S CA 1.458 59.619 58.200 -0.065 0.000 0.993 71 S CB -0.481 62.690 63.200 -0.049 0.000 0.859 71 S HN 0.520 nan 8.310 nan 0.000 0.453 72 G N 0.706 109.504 108.800 -0.002 0.000 2.418 72 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 72 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 72 G C 1.413 176.330 174.900 0.029 0.000 1.158 72 G CA 0.761 45.867 45.100 0.011 0.000 0.771 72 G HN 0.605 nan 8.290 nan 0.000 0.545 73 Q N 0.010 119.853 119.800 0.072 0.000 2.045 73 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 73 Q C 2.617 178.676 176.000 0.099 0.000 0.991 73 Q CA 1.352 57.236 55.803 0.135 0.000 0.851 73 Q CB -0.362 28.543 28.738 0.278 0.000 0.911 73 Q HN 0.531 nan 8.270 nan 0.000 0.418 74 I N 1.363 121.916 120.570 -0.029 0.000 2.236 74 I HA -0.340 3.830 4.170 -0.000 0.000 0.249 74 I C 1.794 177.877 176.117 -0.056 0.000 1.102 74 I CA 1.237 62.414 61.300 -0.206 0.000 1.365 74 I CB -0.386 37.373 38.000 -0.401 0.000 1.051 74 I HN 0.228 nan 8.210 nan 0.000 0.420 75 D N 0.771 121.156 120.400 -0.025 0.000 2.091 75 D HA -0.093 4.547 4.640 -0.000 0.000 0.199 75 D C 2.301 178.612 176.300 0.018 0.000 0.980 75 D CA 1.496 55.497 54.000 0.002 0.000 0.831 75 D CB -0.161 40.641 40.800 0.004 0.000 0.987 75 D HN 0.346 nan 8.370 nan 0.000 0.460 76 A N 1.703 124.538 122.820 0.025 0.000 1.859 76 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 76 A C 2.402 179.993 177.584 0.012 0.000 1.198 76 A CA 1.361 53.410 52.037 0.020 0.000 0.629 76 A CB -1.067 17.951 19.000 0.030 0.000 0.830 76 A HN 0.183 nan 8.150 nan 0.000 0.446 77 I N -0.154 120.444 120.570 0.046 0.000 2.091 77 I HA -0.409 3.761 4.170 -0.000 0.000 0.240 77 I C 2.598 178.718 176.117 0.006 0.000 1.046 77 I CA 2.310 63.644 61.300 0.056 0.000 1.306 77 I CB -0.408 37.697 38.000 0.175 0.000 1.018 77 I HN 0.511 nan 8.210 nan 0.000 0.404 78 K N 1.079 121.484 120.400 0.008 0.000 2.144 78 K HA -0.263 4.057 4.320 -0.000 0.000 0.209 78 K C 2.130 178.687 176.600 -0.070 0.000 1.047 78 K CA 1.755 58.014 56.287 -0.047 0.000 0.927 78 K CB -0.208 32.285 32.500 -0.011 0.000 0.716 78 K HN 0.367 nan 8.250 nan 0.000 0.454 79 L N 0.015 121.219 121.223 -0.031 0.000 1.982 79 L HA -0.085 4.255 4.340 -0.000 0.000 0.206 79 L C 2.517 179.338 176.870 -0.082 0.000 1.078 79 L CA 1.673 56.493 54.840 -0.032 0.000 0.749 79 L CB -1.084 40.965 42.059 -0.017 0.000 0.894 79 L HN 0.497 nan 8.230 nan 0.000 0.436 80 G N 0.540 109.273 108.800 -0.113 0.000 2.599 80 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.219 80 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.219 80 G C 1.478 176.274 174.900 -0.174 0.000 1.193 80 G CA 1.427 46.410 45.100 -0.195 0.000 0.778 80 G HN 0.444 nan 8.290 nan 0.000 0.589 81 I N 1.409 121.894 120.570 -0.141 0.000 2.315 81 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 81 I C 3.166 179.172 176.117 -0.183 0.000 1.125 81 I CA 1.042 62.253 61.300 -0.149 0.000 1.392 81 I CB -0.204 37.707 38.000 -0.149 0.000 1.065 81 I HN 0.304 nan 8.210 nan 0.000 0.424 82 A N 0.549 123.267 122.820 -0.169 0.000 1.903 82 A HA -0.088 4.232 4.320 -0.000 0.000 0.213 82 A C 2.405 179.947 177.584 -0.071 0.000 1.185 82 A CA 0.817 52.765 52.037 -0.148 0.000 0.628 82 A CB -0.344 18.600 19.000 -0.093 0.000 0.830 82 A HN 0.227 nan 8.150 nan 0.000 0.446 83 R N -0.405 120.055 120.500 -0.068 0.000 2.070 83 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 83 R C 2.535 178.816 176.300 -0.033 0.000 1.138 83 R CA 1.345 57.417 56.100 -0.047 0.000 0.936 83 R CB -0.519 29.730 30.300 -0.084 0.000 0.839 83 R HN 0.471 nan 8.270 nan 0.000 0.429 84 A N 1.166 123.938 122.820 -0.080 0.000 1.948 84 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 84 A C 2.029 179.644 177.584 0.052 0.000 1.177 84 A CA 1.256 53.290 52.037 -0.004 0.000 0.636 84 A CB -0.595 18.380 19.000 -0.041 0.000 0.815 84 A HN 0.264 nan 8.150 nan 0.000 0.449 85 L N -0.300 120.899 121.223 -0.039 0.000 2.351 85 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 85 L C 2.104 179.074 176.870 0.166 0.000 1.127 85 L CA 1.521 56.327 54.840 -0.056 0.000 0.786 85 L CB -0.289 41.667 42.059 -0.171 0.000 0.914 85 L HN 0.183 nan 8.230 nan 0.000 0.443 86 V N -1.539 118.448 119.914 0.123 0.000 3.174 86 V HA -0.089 4.031 4.120 -0.000 0.000 0.254 86 V C 2.361 178.519 176.094 0.108 0.000 1.120 86 V CA 0.566 62.939 62.300 0.122 0.000 1.114 86 V CB -0.147 31.726 31.823 0.084 0.000 0.756 86 V HN 0.414 nan 8.190 nan 0.000 0.467 87 Q N -0.569 119.332 119.800 0.169 0.000 2.096 87 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 87 Q C 1.824 178.035 176.000 0.352 0.000 0.982 87 Q CA 1.929 57.902 55.803 0.283 0.000 0.850 87 Q CB -0.344 28.641 28.738 0.412 0.000 0.901 87 Q HN 0.708 nan 8.270 nan 0.000 0.422 88 Y N 1.640 121.941 120.300 0.002 0.000 2.975 88 Y HA -0.131 4.419 4.550 -0.000 0.000 0.205 88 Y C 0.755 176.541 175.900 -0.189 0.000 0.883 88 Y CA 0.829 58.714 58.100 -0.358 0.000 0.893 88 Y CB -0.542 37.623 38.460 -0.491 0.000 1.068 88 Y HN 0.045 nan 8.280 nan 0.000 0.521 89 N N 2.608 120.897 118.700 -0.685 0.000 2.415 89 N HA 0.161 4.901 4.740 -0.000 0.000 0.250 89 N C -2.079 173.119 175.510 -0.519 0.000 1.127 89 N CA -1.858 50.694 53.050 -0.830 0.000 0.945 89 N CB 0.803 38.505 38.487 -1.309 0.000 1.196 89 N HN 0.222 nan 8.380 nan 0.000 0.499 90 P HA -0.060 nan 4.420 nan 0.000 0.231 90 P C -0.388 176.869 177.300 -0.072 0.000 1.158 90 P CA 0.857 63.904 63.100 -0.088 0.000 0.763 90 P CB 0.350 32.021 31.700 -0.048 0.000 0.805 91 D N -1.653 118.654 120.400 -0.155 0.000 2.336 91 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 91 D C 1.551 177.872 176.300 0.035 0.000 1.061 91 D CA 0.275 54.231 54.000 -0.073 0.000 0.875 91 D CB -0.687 40.049 40.800 -0.106 0.000 0.904 91 D HN 0.329 nan 8.370 nan 0.000 0.525 92 Y N 0.470 120.761 120.300 -0.016 0.000 2.263 92 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 92 Y C 2.300 178.203 175.900 0.006 0.000 1.130 92 Y CA 0.185 58.281 58.100 -0.007 0.000 1.179 92 Y CB 0.215 38.665 38.460 -0.016 0.000 0.998 92 Y HN -0.091 nan 8.280 nan 0.000 0.532 93 R N 0.433 121.034 120.500 0.169 0.000 2.136 93 R HA -0.309 4.031 4.340 -0.000 0.000 0.242 93 R C 2.516 178.865 176.300 0.082 0.000 1.131 93 R CA 1.521 57.681 56.100 0.102 0.000 0.937 93 R CB -0.966 29.373 30.300 0.064 0.000 0.863 93 R HN 0.359 nan 8.270 nan 0.000 0.435 94 A N 0.737 123.599 122.820 0.070 0.000 1.971 94 A HA -0.312 4.008 4.320 -0.000 0.000 0.231 94 A C 1.953 179.566 177.584 0.048 0.000 1.546 94 A CA 2.410 54.478 52.037 0.052 0.000 0.716 94 A CB -0.352 18.680 19.000 0.053 0.000 0.839 94 A HN 0.191 nan 8.150 nan 0.000 0.513 95 K N -2.602 117.838 120.400 0.066 0.000 2.481 95 K HA 0.321 4.641 4.320 -0.000 0.000 0.210 95 K C 1.379 178.012 176.600 0.054 0.000 1.161 95 K CA 0.309 56.623 56.287 0.046 0.000 1.023 95 K CB 0.261 32.788 32.500 0.044 0.000 0.971 95 K HN 0.419 nan 8.250 nan 0.000 0.577 96 L N 1.514 122.786 121.223 0.082 0.000 2.145 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.201 96 L C 2.244 179.189 176.870 0.126 0.000 1.075 96 L CA 1.750 56.670 54.840 0.134 0.000 0.773 96 L CB -0.283 41.842 42.059 0.110 0.000 0.936 96 L HN -0.051 nan 8.230 nan 0.000 0.451 97 K N -0.216 120.230 120.400 0.076 0.000 2.044 97 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 97 K C -0.556 176.029 176.600 -0.025 0.000 1.049 97 K CA 2.038 58.345 56.287 0.035 0.000 0.927 97 K CB -1.120 31.397 32.500 0.030 0.000 0.713 97 K HN 0.247 nan 8.250 nan 0.000 0.443 98 P HA -0.187 nan 4.420 nan 0.000 0.218 98 P C 0.597 177.810 177.300 -0.145 0.000 1.146 98 P CA 1.002 64.061 63.100 -0.068 0.000 0.820 98 P CB 0.099 31.772 31.700 -0.045 0.000 0.778 99 L N -2.378 118.702 121.223 -0.238 0.000 2.612 99 L HA 0.219 4.559 4.340 -0.000 0.000 0.230 99 L C 1.615 178.152 176.870 -0.555 0.000 1.140 99 L CA 1.204 55.729 54.840 -0.525 0.000 0.896 99 L CB -1.691 39.767 42.059 -1.002 0.000 1.065 99 L HN 0.175 nan 8.230 nan 0.000 0.447 100 G N 0.075 108.718 108.800 -0.263 0.000 2.200 100 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.267 100 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.267 100 G C 1.007 175.858 174.900 -0.082 0.000 0.993 100 G CA 0.629 45.640 45.100 -0.148 0.000 0.701 100 G HN 0.433 nan 8.290 nan 0.000 0.524 101 F N -0.099 119.831 119.950 -0.033 0.000 2.346 101 F HA -0.066 4.461 4.527 -0.000 0.000 0.301 101 F C 2.572 178.351 175.800 -0.036 0.000 1.070 101 F CA 1.150 59.127 58.000 -0.040 0.000 1.407 101 F CB -0.075 38.894 39.000 -0.053 0.000 1.072 101 F HN 0.316 nan 8.300 nan 0.000 0.543 102 L N -1.228 120.077 121.223 0.135 0.000 2.307 102 L HA 0.015 4.355 4.340 -0.000 0.000 0.211 102 L C 0.894 177.788 176.870 0.039 0.000 1.099 102 L CA 0.246 55.129 54.840 0.072 0.000 0.816 102 L CB -1.057 41.033 42.059 0.052 0.000 0.952 102 L HN -0.163 nan 8.230 nan 0.000 0.455 103 T N 1.909 116.479 114.554 0.026 0.000 2.902 103 T HA 0.023 4.373 4.350 -0.000 0.000 0.301 103 T C 0.658 175.367 174.700 0.015 0.000 1.012 103 T CA -0.097 62.009 62.100 0.010 0.000 1.151 103 T CB 0.764 69.628 68.868 -0.007 0.000 0.946 103 T HN 0.063 nan 8.240 nan 0.000 0.542 104 R N 3.467 123.972 120.500 0.009 0.000 2.565 104 R HA 0.021 4.361 4.340 -0.000 0.000 0.286 104 R C -0.141 176.163 176.300 0.006 0.000 1.256 104 R CA -0.544 55.561 56.100 0.009 0.000 1.238 104 R CB -0.447 29.856 30.300 0.006 0.000 1.153 104 R HN 0.710 nan 8.270 nan 0.000 0.553 105 D N 2.949 123.353 120.400 0.007 0.000 3.167 105 D HA -0.163 4.477 4.640 -0.000 0.000 0.232 105 D C 0.449 176.751 176.300 0.003 0.000 1.231 105 D CA 0.504 54.506 54.000 0.003 0.000 0.845 105 D CB 0.658 41.461 40.800 0.004 0.000 1.157 105 D HN 0.577 nan 8.370 nan 0.000 0.576 106 A N 5.677 128.498 122.820 0.001 0.000 2.169 106 A HA -0.038 4.282 4.320 -0.000 0.000 0.212 106 A C 1.056 178.640 177.584 0.001 0.000 1.153 106 A CA 0.039 52.077 52.037 0.002 0.000 0.756 106 A CB 0.144 19.145 19.000 0.001 0.000 0.813 106 A HN 0.595 nan 8.150 nan 0.000 0.471 107 R N 0.127 120.626 120.500 -0.001 0.000 2.504 107 R HA 0.292 4.632 4.340 -0.000 0.000 0.291 107 R C -0.993 175.307 176.300 0.001 0.000 0.974 107 R CA 0.274 56.374 56.100 -0.001 0.000 1.077 107 R CB 0.100 30.398 30.300 -0.003 0.000 0.926 107 R HN 0.121 nan 8.270 nan 0.000 0.407 108 V N 2.325 122.240 119.914 0.001 0.000 3.147 108 V HA 0.109 4.229 4.120 -0.000 0.000 0.306 108 V C -0.006 176.090 176.094 0.002 0.000 1.209 108 V CA -1.198 61.103 62.300 0.003 0.000 1.023 108 V CB 2.254 34.080 31.823 0.005 0.000 1.059 108 V HN 0.487 nan 8.190 nan 0.000 0.435 109 V N 2.060 121.977 119.914 0.004 0.000 2.583 109 V HA -0.036 4.084 4.120 -0.000 0.000 0.302 109 V C 0.720 176.815 176.094 0.003 0.000 1.033 109 V CA 0.583 62.885 62.300 0.004 0.000 1.194 109 V CB 0.060 31.887 31.823 0.006 0.000 0.879 109 V HN 0.964 nan 8.190 nan 0.000 0.482 110 E N 5.805 126.005 120.200 0.000 0.000 2.338 110 E HA 0.128 4.478 4.350 -0.000 0.000 0.272 110 E C 0.628 177.227 176.600 -0.003 0.000 1.029 110 E CA -0.852 55.547 56.400 -0.003 0.000 0.872 110 E CB 0.545 30.241 29.700 -0.007 0.000 1.015 110 E HN 0.579 nan 8.360 nan 0.000 0.417 111 R N 3.354 123.851 120.500 -0.005 0.000 2.758 111 R HA -0.058 4.282 4.340 -0.000 0.000 0.263 111 R C -0.386 175.909 176.300 -0.008 0.000 1.010 111 R CA 0.323 56.421 56.100 -0.004 0.000 1.114 111 R CB 0.522 30.817 30.300 -0.008 0.000 0.985 111 R HN 0.414 nan 8.270 nan 0.000 0.439 112 K N 3.906 124.307 120.400 0.001 0.000 2.267 112 K HA 0.119 4.439 4.320 -0.000 0.000 0.282 112 K C -0.823 175.771 176.600 -0.011 0.000 1.078 112 K CA -0.360 55.930 56.287 0.004 0.000 0.903 112 K CB 0.475 32.989 32.500 0.023 0.000 1.111 112 K HN 0.312 nan 8.250 nan 0.000 0.475 113 K N 2.963 123.332 120.400 -0.052 0.000 2.154 113 K HA 0.161 4.481 4.320 -0.000 0.000 0.264 113 K C -0.286 176.249 176.600 -0.107 0.000 1.008 113 K CA -0.365 55.836 56.287 -0.144 0.000 0.937 113 K CB 0.244 32.612 32.500 -0.220 0.000 1.002 113 K HN 0.368 nan 8.250 nan 0.000 0.469 114 Y N -1.137 119.157 120.300 -0.010 0.000 2.301 114 Y HA 0.432 4.982 4.550 -0.000 0.000 0.328 114 Y C 1.258 177.139 175.900 -0.032 0.000 1.242 114 Y CA -1.035 57.054 58.100 -0.018 0.000 1.323 114 Y CB 0.311 38.762 38.460 -0.015 0.000 1.266 114 Y HN 0.714 nan 8.280 nan 0.000 0.527 115 G N 1.361 110.271 108.800 0.183 0.000 2.155 115 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.257 115 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.257 115 G C -0.184 174.684 174.900 -0.052 0.000 0.983 115 G CA 0.269 45.413 45.100 0.072 0.000 0.676 115 G HN 0.700 nan 8.290 nan 0.000 0.528 116 K N -0.501 119.856 120.400 -0.071 0.000 2.740 116 K HA 0.299 4.619 4.320 -0.000 0.000 0.246 116 K C 1.059 177.644 176.600 -0.026 0.000 1.021 116 K CA -0.936 55.301 56.287 -0.084 0.000 1.021 116 K CB 0.615 33.080 32.500 -0.057 0.000 1.233 116 K HN 0.157 nan 8.250 nan 0.000 0.497 117 H N 1.579 120.663 119.070 0.024 0.000 2.400 117 H HA -0.237 4.319 4.556 -0.000 0.000 0.279 117 H C -0.146 175.190 175.328 0.013 0.000 1.139 117 H CA 1.643 57.703 56.048 0.020 0.000 1.126 117 H CB 0.241 30.013 29.762 0.017 0.000 1.352 117 H HN 0.384 nan 8.280 nan 0.000 0.468 118 K N -1.357 119.123 120.400 0.133 0.000 3.262 118 K HA 0.449 4.769 4.320 -0.000 0.000 0.166 118 K C 0.391 177.012 176.600 0.034 0.000 1.091 118 K CA 0.451 56.782 56.287 0.072 0.000 0.798 118 K CB 1.742 34.280 32.500 0.063 0.000 0.953 118 K HN 0.255 nan 8.250 nan 0.000 0.588 119 A N 0.750 123.577 122.820 0.012 0.000 1.619 119 A HA -0.368 3.952 4.320 -0.000 0.000 0.328 119 A C 1.502 179.074 177.584 -0.020 0.000 1.894 119 A CA 1.796 53.824 52.037 -0.016 0.000 1.077 119 A CB -1.038 17.957 19.000 -0.008 0.000 1.467 119 A HN 0.509 nan 8.150 nan 0.000 0.713 120 R N -1.010 119.489 120.500 -0.002 0.000 2.074 120 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 120 R C 1.147 177.460 176.300 0.023 0.000 1.137 120 R CA 0.243 56.343 56.100 0.001 0.000 0.998 120 R CB -0.166 30.135 30.300 0.002 0.000 0.895 120 R HN 0.560 nan 8.270 nan 0.000 0.442 121 R N 2.701 123.227 120.500 0.043 0.000 2.614 121 R HA -0.031 4.309 4.340 -0.000 0.000 0.335 121 R C -1.176 175.190 176.300 0.109 0.000 0.859 121 R CA 0.276 56.422 56.100 0.076 0.000 1.123 121 R CB -0.430 29.922 30.300 0.087 0.000 0.887 121 R HN 0.212 nan 8.270 nan 0.000 0.407 122 A N 8.306 131.184 122.820 0.097 0.000 2.306 122 A HA 0.547 4.867 4.320 -0.000 0.000 0.314 122 A C -2.037 175.636 177.584 0.147 0.000 1.164 122 A CA -1.599 50.483 52.037 0.075 0.000 0.822 122 A CB 0.507 19.541 19.000 0.056 0.000 1.130 122 A HN 0.635 nan 8.150 nan 0.000 0.496 123 P HA -0.062 nan 4.420 nan 0.000 0.266 123 P C -0.548 176.867 177.300 0.191 0.000 1.186 123 P CA 0.188 63.342 63.100 0.090 0.000 0.767 123 P CB 0.404 31.996 31.700 -0.180 0.000 0.820 124 Q N 2.259 122.182 119.800 0.206 0.000 2.299 124 Q HA 0.294 4.634 4.340 -0.000 0.000 0.246 124 Q C -1.014 175.072 176.000 0.143 0.000 0.935 124 Q CA -0.585 55.279 55.803 0.101 0.000 0.887 124 Q CB 0.461 29.217 28.738 0.031 0.000 1.223 124 Q HN 0.524 nan 8.270 nan 0.000 0.439 125 Y N -0.027 120.294 120.300 0.034 0.000 2.630 125 Y HA 0.805 5.355 4.550 -0.000 0.000 0.337 125 Y C -0.922 174.989 175.900 0.019 0.000 1.051 125 Y CA -0.871 57.243 58.100 0.024 0.000 1.121 125 Y CB 1.403 39.873 38.460 0.016 0.000 1.299 125 Y HN 0.717 nan 8.280 nan 0.000 0.498 126 S N -0.452 115.396 115.700 0.248 0.000 2.732 126 S HA 0.438 4.908 4.470 -0.000 0.000 0.293 126 S C -0.807 173.900 174.600 0.180 0.000 1.159 126 S CA -1.221 57.057 58.200 0.130 0.000 0.847 126 S CB 1.371 64.610 63.200 0.064 0.000 1.169 126 S HN 0.665 nan 8.310 nan 0.000 0.501 127 K N -0.121 120.342 120.400 0.104 0.000 3.196 127 K HA -0.214 4.106 4.320 -0.000 0.000 0.261 127 K C 0.142 176.805 176.600 0.105 0.000 0.872 127 K CA 0.783 57.121 56.287 0.085 0.000 0.645 127 K CB -1.505 31.029 32.500 0.056 0.000 1.433 127 K HN 0.735 nan 8.250 nan 0.000 0.471 128 R N 0.000 120.605 120.500 0.175 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.183 56.100 0.139 0.000 0.921 128 R CB 0.000 30.387 30.300 0.144 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535