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 3knn_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 0.000 176.710 176.600 0.183 0.000 1.382 2 E CA 0.000 56.502 56.400 0.171 0.000 0.976 2 E CB 0.000 29.757 29.700 0.095 0.000 0.812 3 Q N -0.075 119.850 119.800 0.209 0.000 2.351 3 Q HA 0.516 4.856 4.340 0.000 0.000 0.273 3 Q C -1.607 174.611 176.000 0.363 0.000 1.077 3 Q CA -0.889 55.047 55.803 0.222 0.000 0.843 3 Q CB 2.055 30.821 28.738 0.046 0.000 1.367 3 Q HN 0.094 nan 8.270 nan 0.000 0.449 4 Y N 0.402 120.668 120.300 -0.058 0.000 2.391 4 Y HA 0.390 4.940 4.550 0.000 0.000 0.341 4 Y C -1.079 175.015 175.900 0.323 0.000 0.965 4 Y CA -1.296 56.808 58.100 0.008 0.000 1.067 4 Y CB 1.124 39.439 38.460 -0.242 0.000 1.199 4 Y HN 0.546 nan 8.280 nan 0.000 0.450 5 Y N 1.193 121.750 120.300 0.428 0.000 2.446 5 Y HA 0.852 5.402 4.550 0.000 0.000 0.345 5 Y C -0.418 175.606 175.900 0.206 0.000 0.984 5 Y CA -0.915 57.420 58.100 0.392 0.000 1.058 5 Y CB 2.065 40.788 38.460 0.439 0.000 1.220 5 Y HN 0.700 nan 8.280 nan 0.000 0.455 6 G N 2.378 110.540 108.800 -1.064 0.000 2.719 6 G HA2 0.480 4.440 3.960 0.000 0.000 0.298 6 G HA3 0.480 4.440 3.960 0.000 0.000 0.298 6 G C -1.758 172.634 174.900 -0.846 0.000 1.411 6 G CA -0.968 43.724 45.100 -0.680 0.000 0.991 6 G HN 0.564 nan 8.290 nan 0.000 0.509 7 T N 0.997 115.329 114.554 -0.370 0.000 2.788 7 T HA 0.634 4.984 4.350 0.000 0.000 0.296 7 T C 0.472 175.119 174.700 -0.088 0.000 1.009 7 T CA -0.288 61.716 62.100 -0.159 0.000 0.949 7 T CB 1.524 70.445 68.868 0.088 0.000 0.946 7 T HN 0.810 nan 8.240 nan 0.000 0.453 8 G N 2.349 111.089 108.800 -0.100 0.000 2.379 8 G HA2 0.704 4.664 3.960 0.000 0.000 0.327 8 G HA3 0.704 4.664 3.960 0.000 0.000 0.327 8 G C -0.796 174.084 174.900 -0.033 0.000 1.145 8 G CA -0.733 44.332 45.100 -0.058 0.000 0.905 8 G HN 0.638 nan 8.290 nan 0.000 0.466 9 R N 0.957 121.447 120.500 -0.017 0.000 2.626 9 R HA 0.647 4.987 4.340 0.000 0.000 0.274 9 R C -1.177 175.118 176.300 -0.007 0.000 1.031 9 R CA -0.866 55.230 56.100 -0.007 0.000 0.898 9 R CB 1.797 32.099 30.300 0.003 0.000 1.222 9 R HN 0.529 nan 8.270 nan 0.000 0.455 10 R N 3.367 123.865 120.500 -0.003 0.000 3.172 10 R HA 0.070 4.410 4.340 0.000 0.000 0.259 10 R C -1.759 174.541 176.300 0.000 0.000 1.618 10 R CA -0.373 55.724 56.100 -0.006 0.000 1.047 10 R CB 0.764 31.056 30.300 -0.014 0.000 1.438 10 R HN 0.835 nan 8.270 nan 0.000 0.427 11 K N 3.246 123.647 120.400 0.001 0.000 5.422 11 K HA -0.168 4.152 4.320 0.000 0.000 0.441 11 K C -0.165 176.440 176.600 0.009 0.000 1.132 11 K CA 1.256 57.545 56.287 0.004 0.000 1.304 11 K CB -0.314 32.188 32.500 0.002 0.000 1.710 11 K HN 0.796 nan 8.250 nan 0.000 0.405 12 E N -3.008 117.197 120.200 0.009 0.000 3.760 12 E HA -0.273 4.077 4.350 0.000 0.000 0.317 12 E C -0.195 176.415 176.600 0.017 0.000 0.730 12 E CA 1.934 58.342 56.400 0.012 0.000 1.106 12 E CB -1.647 28.060 29.700 0.012 0.000 1.574 12 E HN 0.772 nan 8.360 nan 0.000 0.451 13 A N 1.084 123.915 122.820 0.018 0.000 2.260 13 A HA 0.587 4.907 4.320 0.000 0.000 0.314 13 A C 0.110 177.703 177.584 0.015 0.000 1.257 13 A CA -0.342 51.710 52.037 0.024 0.000 0.871 13 A CB 1.163 20.184 19.000 0.035 0.000 1.166 13 A HN -0.006 nan 8.150 nan 0.000 0.522 14 V N 1.133 121.054 119.914 0.012 0.000 2.735 14 V HA 0.878 4.998 4.120 0.000 0.000 0.310 14 V C 0.222 176.308 176.094 -0.013 0.000 1.061 14 V CA -0.237 62.065 62.300 0.003 0.000 0.913 14 V CB 1.594 33.424 31.823 0.011 0.000 1.005 14 V HN 1.357 nan 8.190 nan 0.000 0.428 15 A N 3.902 126.702 122.820 -0.034 0.000 2.549 15 A HA 0.850 5.170 4.320 0.000 0.000 0.297 15 A C -0.825 176.678 177.584 -0.134 0.000 1.061 15 A CA -0.821 51.169 52.037 -0.078 0.000 0.690 15 A CB 1.776 20.731 19.000 -0.075 0.000 1.287 15 A HN 0.761 nan 8.150 nan 0.000 0.402 16 R N 0.754 121.136 120.500 -0.196 0.000 2.393 16 R HA 0.628 4.968 4.340 0.000 0.000 0.310 16 R C -1.313 174.650 176.300 -0.561 0.000 0.968 16 R CA -0.440 55.465 56.100 -0.326 0.000 0.867 16 R CB 1.902 32.069 30.300 -0.222 0.000 1.124 16 R HN 0.466 nan 8.270 nan 0.000 0.450 17 V N 5.077 124.561 119.914 -0.717 0.000 2.555 17 V HA 0.530 4.650 4.120 0.000 0.000 0.302 17 V C -0.703 175.130 176.094 -0.434 0.000 1.038 17 V CA -0.500 61.491 62.300 -0.515 0.000 0.887 17 V CB 1.607 33.240 31.823 -0.316 0.000 0.991 17 V HN 0.618 nan 8.190 nan 0.000 0.434 18 F N 4.221 124.173 119.950 0.004 0.000 2.577 18 F HA 0.690 5.217 4.527 0.000 0.000 0.318 18 F C -0.288 175.519 175.800 0.011 0.000 1.065 18 F CA -1.062 56.983 58.000 0.075 0.000 0.929 18 F CB 2.103 41.201 39.000 0.163 0.000 1.237 18 F HN 0.115 nan 8.300 nan 0.000 0.468 19 L N 1.688 123.038 121.223 0.211 0.000 2.370 19 L HA 0.662 5.002 4.340 0.000 0.000 0.266 19 L C -0.885 175.969 176.870 -0.026 0.000 1.002 19 L CA -0.947 53.876 54.840 -0.029 0.000 0.818 19 L CB 2.587 44.351 42.059 -0.492 0.000 1.325 19 L HN 0.642 nan 8.230 nan 0.000 0.418 20 R N 1.833 122.312 120.500 -0.035 0.000 2.818 20 R HA 0.230 4.570 4.340 0.000 0.000 0.258 20 R C -2.571 173.612 176.300 -0.195 0.000 1.797 20 R CA -1.518 54.536 56.100 -0.078 0.000 1.532 20 R CB 1.081 31.367 30.300 -0.023 0.000 1.413 20 R HN 0.254 nan 8.270 nan 0.000 0.622 21 P HA -0.191 nan 4.420 nan 0.000 0.148 21 P C 0.092 177.174 177.300 -0.363 0.000 0.756 21 P CA 1.076 63.763 63.100 -0.688 0.000 1.236 21 P CB 0.178 31.516 31.700 -0.604 0.000 1.438 22 G N 1.772 110.407 108.800 -0.276 0.000 2.899 22 G HA2 0.028 3.988 3.960 0.000 0.000 0.137 22 G HA3 0.028 3.988 3.960 0.000 0.000 0.137 22 G C 0.772 175.615 174.900 -0.096 0.000 1.198 22 G CA -0.264 44.745 45.100 -0.152 0.000 1.126 22 G HN 0.238 nan 8.290 nan 0.000 0.589 23 N N -0.034 118.634 118.700 -0.055 0.000 2.020 23 N HA -0.009 4.731 4.740 0.000 0.000 0.200 23 N C 1.691 177.191 175.510 -0.015 0.000 1.054 23 N CA 2.703 55.737 53.050 -0.027 0.000 0.874 23 N CB -0.125 38.356 38.487 -0.010 0.000 1.075 23 N HN 1.143 nan 8.380 nan 0.000 0.446 24 G N 0.235 109.033 108.800 -0.004 0.000 2.797 24 G HA2 -0.216 3.744 3.960 0.000 0.000 0.195 24 G HA3 -0.216 3.744 3.960 0.000 0.000 0.195 24 G C -0.414 174.485 174.900 -0.002 0.000 1.026 24 G CA 0.012 45.113 45.100 0.003 0.000 0.759 24 G HN 0.469 nan 8.290 nan 0.000 0.475 25 K N 2.056 122.464 120.400 0.015 0.000 2.366 25 K HA 0.377 4.697 4.320 0.000 0.000 0.272 25 K C 0.244 176.876 176.600 0.053 0.000 1.151 25 K CA -0.084 56.225 56.287 0.037 0.000 1.173 25 K CB 0.801 33.334 32.500 0.054 0.000 0.853 25 K HN 0.139 nan 8.250 nan 0.000 0.473 26 V N 3.445 123.379 119.914 0.033 0.000 2.953 26 V HA 0.166 4.286 4.120 0.000 0.000 0.304 26 V C 0.315 176.500 176.094 0.150 0.000 1.073 26 V CA -0.403 61.931 62.300 0.057 0.000 1.064 26 V CB 1.687 33.476 31.823 -0.057 0.000 1.047 26 V HN 0.904 nan 8.190 nan 0.000 0.478 27 T N 2.234 116.886 114.554 0.165 0.000 2.985 27 T HA 0.367 4.717 4.350 0.000 0.000 0.315 27 T C -0.690 174.033 174.700 0.038 0.000 1.001 27 T CA -0.266 61.937 62.100 0.170 0.000 1.016 27 T CB 1.229 70.260 68.868 0.272 0.000 0.993 27 T HN 0.335 nan 8.240 nan 0.000 0.454 28 V N 4.596 124.497 119.914 -0.021 0.000 2.406 28 V HA 0.281 4.401 4.120 0.000 0.000 0.272 28 V C 0.646 176.543 176.094 -0.329 0.000 1.043 28 V CA -0.642 61.508 62.300 -0.250 0.000 0.915 28 V CB 0.603 32.163 31.823 -0.437 0.000 0.988 28 V HN 1.022 nan 8.190 nan 0.000 0.466 29 N N 3.457 121.963 118.700 -0.323 0.000 2.708 29 N HA -0.179 4.561 4.740 0.000 0.000 0.249 29 N C 0.731 176.209 175.510 -0.054 0.000 1.097 29 N CA 1.296 54.225 53.050 -0.202 0.000 0.710 29 N CB -1.050 37.329 38.487 -0.180 0.000 1.032 29 N HN 1.554 nan 8.380 nan 0.000 0.551 30 G N -0.487 108.321 108.800 0.014 0.000 2.422 30 G HA2 -0.172 3.788 3.960 0.000 0.000 0.290 30 G HA3 -0.172 3.788 3.960 0.000 0.000 0.290 30 G C -0.404 174.568 174.900 0.120 0.000 1.059 30 G CA 0.669 45.887 45.100 0.198 0.000 1.242 30 G HN 0.760 nan 8.290 nan 0.000 0.520 31 Q N -0.814 119.050 119.800 0.107 0.000 2.666 31 Q HA 0.388 4.728 4.340 0.000 0.000 0.276 31 Q C -1.224 174.853 176.000 0.130 0.000 0.952 31 Q CA -0.802 55.063 55.803 0.105 0.000 0.850 31 Q CB 1.251 30.051 28.738 0.103 0.000 1.512 31 Q HN 0.312 nan 8.270 nan 0.000 0.395 32 D N 0.856 121.340 120.400 0.139 0.000 2.372 32 D HA 0.094 4.734 4.640 0.000 0.000 0.243 32 D C 0.544 176.999 176.300 0.258 0.000 1.121 32 D CA 0.038 54.150 54.000 0.186 0.000 0.898 32 D CB 0.584 41.475 40.800 0.153 0.000 1.202 32 D HN 0.434 nan 8.370 nan 0.000 0.428 33 F N 2.950 122.991 119.950 0.151 0.000 2.021 33 F HA -0.241 4.286 4.527 0.000 0.000 0.297 33 F C 1.615 177.567 175.800 0.255 0.000 1.152 33 F CA 1.686 59.836 58.000 0.250 0.000 1.201 33 F CB -0.739 38.380 39.000 0.199 0.000 0.951 33 F HN 0.444 nan 8.300 nan 0.000 0.504 34 N N 0.393 119.275 118.700 0.304 0.000 2.648 34 N HA -0.057 4.683 4.740 0.000 0.000 0.210 34 N C 1.075 176.631 175.510 0.077 0.000 1.464 34 N CA 0.656 53.795 53.050 0.149 0.000 0.890 34 N CB -0.247 38.342 38.487 0.170 0.000 1.179 34 N HN 0.610 nan 8.380 nan 0.000 0.476 35 E N -2.033 118.202 120.200 0.058 0.000 2.583 35 E HA -0.026 4.324 4.350 0.000 0.000 0.204 35 E C 0.744 177.307 176.600 -0.062 0.000 0.860 35 E CA -0.114 56.295 56.400 0.015 0.000 1.473 35 E CB -0.091 29.639 29.700 0.051 0.000 1.469 35 E HN 0.302 nan 8.360 nan 0.000 0.788 36 Y N 0.450 120.613 120.300 -0.228 0.000 2.134 36 Y HA 0.050 4.600 4.550 0.000 0.000 0.283 36 Y C 0.710 176.251 175.900 -0.598 0.000 1.108 36 Y CA 1.511 59.320 58.100 -0.485 0.000 1.096 36 Y CB 0.049 38.068 38.460 -0.735 0.000 1.005 36 Y HN -0.067 nan 8.280 nan 0.000 0.487 37 F N 1.852 121.700 119.950 -0.169 0.000 2.833 37 F HA 0.193 4.720 4.527 0.000 0.000 0.327 37 F C 0.522 176.190 175.800 -0.221 0.000 1.184 37 F CA -0.229 57.607 58.000 -0.273 0.000 1.328 37 F CB -0.458 38.281 39.000 -0.435 0.000 1.440 37 F HN 0.052 nan 8.300 nan 0.000 0.569 38 Q N 1.442 121.182 119.800 -0.099 0.000 2.361 38 Q HA 0.432 4.772 4.340 0.000 0.000 0.250 38 Q C 0.825 176.794 176.000 -0.051 0.000 1.023 38 Q CA 0.625 56.396 55.803 -0.054 0.000 0.915 38 Q CB 1.004 29.704 28.738 -0.063 0.000 1.238 38 Q HN 0.766 nan 8.270 nan 0.000 0.451 39 G N 3.819 112.608 108.800 -0.019 0.000 2.981 39 G HA2 -0.232 3.728 3.960 0.000 0.000 0.199 39 G HA3 -0.232 3.728 3.960 0.000 0.000 0.199 39 G C -0.092 174.807 174.900 -0.002 0.000 1.586 39 G CA -0.233 44.857 45.100 -0.017 0.000 1.162 39 G HN 0.558 nan 8.290 nan 0.000 0.538 40 L N 2.826 124.052 121.223 0.005 0.000 2.852 40 L HA 0.058 4.398 4.340 0.000 0.000 0.281 40 L C 1.960 178.840 176.870 0.016 0.000 1.110 40 L CA -0.106 54.746 54.840 0.021 0.000 1.030 40 L CB 0.048 42.149 42.059 0.070 0.000 1.405 40 L HN 0.165 nan 8.230 nan 0.000 0.464 41 V N 2.588 122.508 119.914 0.010 0.000 3.330 41 V HA -0.179 3.941 4.120 0.000 0.000 0.273 41 V C 2.087 178.188 176.094 0.011 0.000 1.179 41 V CA 1.523 63.830 62.300 0.012 0.000 1.174 41 V CB -0.948 30.880 31.823 0.009 0.000 0.794 41 V HN 0.784 nan 8.190 nan 0.000 0.527 42 R N -0.331 120.169 120.500 0.001 0.000 2.432 42 R HA 0.354 4.694 4.340 0.000 0.000 0.260 42 R C 2.031 178.304 176.300 -0.045 0.000 0.935 42 R CA 0.604 56.696 56.100 -0.013 0.000 1.080 42 R CB 0.021 30.309 30.300 -0.019 0.000 1.155 42 R HN 0.407 nan 8.270 nan 0.000 0.531 43 A N 0.604 123.394 122.820 -0.050 0.000 1.917 43 A HA -0.172 4.148 4.320 0.000 0.000 0.219 43 A C 1.916 179.509 177.584 0.015 0.000 1.182 43 A CA 1.858 53.786 52.037 -0.182 0.000 0.633 43 A CB -0.773 18.137 19.000 -0.151 0.000 0.819 43 A HN 0.298 nan 8.150 nan 0.000 0.448 44 V N -2.558 117.429 119.914 0.122 0.000 3.284 44 V HA -0.007 4.113 4.120 0.000 0.000 0.273 44 V C 2.135 178.281 176.094 0.086 0.000 1.178 44 V CA 1.557 63.953 62.300 0.161 0.000 1.177 44 V CB -1.749 30.135 31.823 0.102 0.000 0.793 44 V HN 0.556 nan 8.190 nan 0.000 0.536 45 A N 0.644 123.483 122.820 0.031 0.000 1.898 45 A HA 0.161 4.481 4.320 0.000 0.000 0.216 45 A C 2.505 180.094 177.584 0.009 0.000 1.181 45 A CA 1.984 54.020 52.037 -0.002 0.000 0.620 45 A CB -0.943 18.024 19.000 -0.054 0.000 0.819 45 A HN 0.947 nan 8.150 nan 0.000 0.442 46 A N 0.110 122.935 122.820 0.008 0.000 1.829 46 A HA -0.084 4.236 4.320 0.000 0.000 0.216 46 A C 1.774 179.337 177.584 -0.034 0.000 1.207 46 A CA 1.848 53.882 52.037 -0.006 0.000 0.622 46 A CB -0.950 18.079 19.000 0.048 0.000 0.846 46 A HN 0.442 nan 8.150 nan 0.000 0.447 47 L N 0.288 121.441 121.223 -0.116 0.000 2.456 47 L HA -0.201 4.139 4.340 0.000 0.000 0.225 47 L C 2.116 178.951 176.870 -0.058 0.000 1.142 47 L CA 1.926 56.669 54.840 -0.163 0.000 0.796 47 L CB -1.610 40.302 42.059 -0.245 0.000 0.920 47 L HN 0.543 nan 8.230 nan 0.000 0.446 48 E N 0.827 121.042 120.200 0.024 0.000 2.055 48 E HA -0.212 4.138 4.350 0.000 0.000 0.209 48 E C -0.537 176.122 176.600 0.098 0.000 1.036 48 E CA 2.142 58.614 56.400 0.119 0.000 0.849 48 E CB -1.309 28.531 29.700 0.233 0.000 0.767 48 E HN 0.333 nan 8.360 nan 0.000 0.461 49 P HA -0.162 nan 4.420 nan 0.000 0.227 49 P C 1.112 178.266 177.300 -0.243 0.000 1.145 49 P CA 1.087 64.079 63.100 -0.180 0.000 0.769 49 P CB -0.076 31.654 31.700 0.051 0.000 0.769 50 L N -1.234 119.900 121.223 -0.148 0.000 2.162 50 L HA 0.010 4.350 4.340 0.000 0.000 0.205 50 L C 2.722 179.504 176.870 -0.147 0.000 1.086 50 L CA 0.749 55.501 54.840 -0.146 0.000 0.778 50 L CB -0.681 41.305 42.059 -0.122 0.000 0.928 50 L HN -0.159 nan 8.230 nan 0.000 0.446 51 R N 0.599 121.020 120.500 -0.132 0.000 2.204 51 R HA -0.211 4.129 4.340 0.000 0.000 0.253 51 R C 2.217 178.422 176.300 -0.158 0.000 1.172 51 R CA 1.634 57.667 56.100 -0.113 0.000 0.994 51 R CB -0.802 29.454 30.300 -0.074 0.000 0.874 51 R HN 0.429 nan 8.270 nan 0.000 0.462 52 A N -0.427 122.243 122.820 -0.249 0.000 1.903 52 A HA -0.022 4.298 4.320 0.000 0.000 0.213 52 A C 1.982 179.406 177.584 -0.267 0.000 1.185 52 A CA 1.094 52.964 52.037 -0.278 0.000 0.628 52 A CB -0.359 18.402 19.000 -0.398 0.000 0.830 52 A HN 0.195 nan 8.150 nan 0.000 0.446 53 V N -3.577 116.184 119.914 -0.254 0.000 3.573 53 V HA 0.029 4.149 4.120 0.000 0.000 0.270 53 V C 0.637 176.677 176.094 -0.089 0.000 1.221 53 V CA 1.322 63.485 62.300 -0.228 0.000 1.163 53 V CB -0.596 31.183 31.823 -0.074 0.000 0.847 53 V HN 0.542 nan 8.190 nan 0.000 0.468 54 D N 0.160 120.510 120.400 -0.083 0.000 2.304 54 D HA -0.234 4.406 4.640 0.000 0.000 0.162 54 D C 0.974 177.283 176.300 0.015 0.000 1.458 54 D CA 1.728 55.710 54.000 -0.030 0.000 1.334 54 D CB -1.342 39.451 40.800 -0.012 0.000 1.250 54 D HN 0.962 nan 8.370 nan 0.000 0.458 55 A N 1.316 124.162 122.820 0.043 0.000 2.639 55 A HA 0.368 4.688 4.320 0.000 0.000 0.295 55 A C 1.187 178.790 177.584 0.033 0.000 1.443 55 A CA 0.263 52.369 52.037 0.116 0.000 1.117 55 A CB -0.243 18.845 19.000 0.147 0.000 1.098 55 A HN 0.371 nan 8.150 nan 0.000 0.552 56 L N 2.891 124.133 121.223 0.032 0.000 2.121 56 L HA 0.289 4.629 4.340 0.000 0.000 0.200 56 L C 1.888 178.760 176.870 0.004 0.000 1.132 56 L CA 1.239 56.074 54.840 -0.009 0.000 0.782 56 L CB 0.057 42.109 42.059 -0.012 0.000 0.940 56 L HN 0.606 nan 8.230 nan 0.000 0.458 57 G N -2.496 106.314 108.800 0.018 0.000 3.702 57 G HA2 0.058 4.018 3.960 0.000 0.000 0.288 57 G HA3 0.058 4.018 3.960 0.000 0.000 0.288 57 G C 0.502 175.424 174.900 0.036 0.000 1.193 57 G CA -0.153 44.956 45.100 0.015 0.000 0.952 57 G HN 0.378 nan 8.290 nan 0.000 0.544 58 H N -0.707 118.429 119.070 0.110 0.000 2.465 58 H HA 0.332 4.888 4.556 0.000 0.000 0.289 58 H C 0.211 175.522 175.328 -0.028 0.000 1.022 58 H CA 0.271 56.375 56.048 0.092 0.000 1.340 58 H CB 0.217 30.130 29.762 0.252 0.000 1.437 58 H HN 0.334 nan 8.280 nan 0.000 0.539 59 F N 0.130 120.003 119.950 -0.128 0.000 2.579 59 F HA 0.468 4.995 4.527 0.000 0.000 0.324 59 F C 0.182 175.903 175.800 -0.132 0.000 1.058 59 F CA -1.774 56.120 58.000 -0.177 0.000 0.944 59 F CB 1.203 40.027 39.000 -0.293 0.000 1.245 59 F HN 0.046 nan 8.300 nan 0.000 0.477 60 D N 0.142 120.583 120.400 0.068 0.000 2.529 60 D HA 0.735 5.375 4.640 0.000 0.000 0.273 60 D C -0.980 175.364 176.300 0.073 0.000 1.197 60 D CA -0.297 53.732 54.000 0.049 0.000 1.070 60 D CB 1.886 42.707 40.800 0.036 0.000 1.134 60 D HN 0.573 nan 8.370 nan 0.000 0.590 61 A N 0.974 123.857 122.820 0.104 0.000 2.538 61 A HA 0.164 4.484 4.320 0.000 0.000 0.293 61 A C -1.690 176.027 177.584 0.222 0.000 1.065 61 A CA -0.627 51.494 52.037 0.141 0.000 0.936 61 A CB 0.025 19.044 19.000 0.031 0.000 1.481 61 A HN 0.409 nan 8.150 nan 0.000 0.394 62 Y N 4.003 124.423 120.300 0.201 0.000 2.585 62 Y HA 0.569 5.119 4.550 0.000 0.000 0.354 62 Y C -0.298 175.680 175.900 0.130 0.000 1.024 62 Y CA -0.659 57.563 58.100 0.203 0.000 1.321 62 Y CB 0.060 38.702 38.460 0.304 0.000 1.151 62 Y HN 0.518 nan 8.280 nan 0.000 0.525 63 I N 5.271 125.709 120.570 -0.220 0.000 2.377 63 I HA 0.194 4.364 4.170 0.000 0.000 0.293 63 I C -0.024 175.843 176.117 -0.416 0.000 0.987 63 I CA -0.692 60.422 61.300 -0.310 0.000 1.185 63 I CB 1.851 39.762 38.000 -0.149 0.000 1.341 63 I HN 0.450 nan 8.210 nan 0.000 0.455 64 T N 6.523 120.849 114.554 -0.379 0.000 2.842 64 T HA 0.415 4.765 4.350 0.000 0.000 0.308 64 T C -1.059 173.526 174.700 -0.190 0.000 1.041 64 T CA -0.479 61.444 62.100 -0.294 0.000 0.964 64 T CB 0.831 69.561 68.868 -0.230 0.000 0.972 64 T HN 0.320 nan 8.240 nan 0.000 0.460 65 V N 7.096 126.906 119.914 -0.173 0.000 2.398 65 V HA 0.781 4.901 4.120 0.000 0.000 0.286 65 V C -0.796 175.268 176.094 -0.050 0.000 1.026 65 V CA -0.570 61.674 62.300 -0.093 0.000 0.868 65 V CB 1.111 32.898 31.823 -0.060 0.000 0.982 65 V HN 0.961 nan 8.190 nan 0.000 0.443 66 R N 4.528 125.018 120.500 -0.016 0.000 2.548 66 R HA 0.724 5.064 4.340 0.000 0.000 0.280 66 R C -0.322 175.988 176.300 0.017 0.000 1.061 66 R CA -0.318 55.784 56.100 0.004 0.000 0.915 66 R CB 2.067 32.365 30.300 -0.003 0.000 1.210 66 R HN 1.321 nan 8.270 nan 0.000 0.442 67 G N 1.103 109.919 108.800 0.026 0.000 3.209 67 G HA2 0.339 4.299 3.960 0.000 0.000 0.686 67 G HA3 0.339 4.299 3.960 0.000 0.000 0.686 67 G C 0.221 175.140 174.900 0.033 0.000 1.065 67 G CA -0.163 44.952 45.100 0.025 0.000 0.812 67 G HN 1.160 nan 8.290 nan 0.000 0.573 68 G N 0.426 109.243 108.800 0.029 0.000 2.481 68 G HA2 0.561 4.521 3.960 0.000 0.000 0.230 68 G HA3 0.561 4.521 3.960 0.000 0.000 0.230 68 G C 0.902 175.825 174.900 0.038 0.000 1.210 68 G CA 0.920 46.039 45.100 0.031 0.000 0.936 68 G HN 2.771 nan 8.290 nan 0.000 0.583 69 G N -1.280 107.548 108.800 0.047 0.000 2.574 69 G HA2 0.628 4.588 3.960 0.000 0.000 0.299 69 G HA3 0.628 4.588 3.960 0.000 0.000 0.299 69 G C 0.471 175.426 174.900 0.092 0.000 1.298 69 G CA 0.413 45.543 45.100 0.050 0.000 0.952 69 G HN 0.724 nan 8.290 nan 0.000 0.477 70 K N 0.046 120.504 120.400 0.097 0.000 2.366 70 K HA -0.143 4.177 4.320 0.000 0.000 0.202 70 K C 2.355 179.093 176.600 0.229 0.000 1.045 70 K CA 1.606 58.013 56.287 0.199 0.000 0.934 70 K CB 0.118 32.661 32.500 0.071 0.000 0.746 70 K HN 0.355 nan 8.250 nan 0.000 0.470 71 S N -0.763 115.003 115.700 0.111 0.000 2.470 71 S HA 0.023 4.493 4.470 0.000 0.000 0.222 71 S C 1.791 176.416 174.600 0.042 0.000 1.024 71 S CA 0.727 58.965 58.200 0.063 0.000 0.931 71 S CB 0.249 63.466 63.200 0.029 0.000 0.791 71 S HN 0.443 nan 8.310 nan 0.000 0.513 72 G N 0.344 109.176 108.800 0.054 0.000 2.492 72 G HA2 0.011 3.971 3.960 0.000 0.000 0.214 72 G HA3 0.011 3.971 3.960 0.000 0.000 0.214 72 G C 1.355 176.286 174.900 0.052 0.000 1.147 72 G CA 0.052 45.173 45.100 0.035 0.000 0.809 72 G HN 0.511 nan 8.290 nan 0.000 0.533 73 Q N -0.178 119.689 119.800 0.112 0.000 2.226 73 Q HA 0.020 4.360 4.340 0.000 0.000 0.204 73 Q C 2.408 178.484 176.000 0.125 0.000 0.975 73 Q CA 0.697 56.592 55.803 0.154 0.000 0.866 73 Q CB -0.106 28.800 28.738 0.279 0.000 0.915 73 Q HN 0.516 nan 8.270 nan 0.000 0.440 74 I N 0.775 121.384 120.570 0.065 0.000 2.162 74 I HA -0.243 3.927 4.170 0.000 0.000 0.238 74 I C 1.774 177.846 176.117 -0.075 0.000 1.076 74 I CA 1.025 62.246 61.300 -0.132 0.000 1.353 74 I CB -0.358 37.503 38.000 -0.232 0.000 1.063 74 I HN 0.150 nan 8.210 nan 0.000 0.408 75 D N 1.239 121.611 120.400 -0.047 0.000 2.190 75 D HA -0.198 4.442 4.640 0.000 0.000 0.200 75 D C 2.112 178.390 176.300 -0.037 0.000 0.992 75 D CA 1.642 55.612 54.000 -0.048 0.000 0.854 75 D CB 0.079 40.855 40.800 -0.041 0.000 0.936 75 D HN 0.387 nan 8.370 nan 0.000 0.462 76 A N 1.405 124.213 122.820 -0.020 0.000 1.825 76 A HA -0.127 4.193 4.320 0.000 0.000 0.214 76 A C 2.319 179.881 177.584 -0.037 0.000 1.206 76 A CA 0.771 52.796 52.037 -0.020 0.000 0.609 76 A CB -0.896 18.102 19.000 -0.003 0.000 0.851 76 A HN 0.151 nan 8.150 nan 0.000 0.445 77 I N -0.028 120.523 120.570 -0.032 0.000 2.597 77 I HA -0.298 3.872 4.170 0.000 0.000 0.262 77 I C 2.436 178.522 176.117 -0.052 0.000 1.194 77 I CA 1.794 63.066 61.300 -0.047 0.000 1.437 77 I CB -0.246 37.750 38.000 -0.007 0.000 1.096 77 I HN 0.452 nan 8.210 nan 0.000 0.451 78 K N 0.948 121.324 120.400 -0.040 0.000 2.103 78 K HA -0.140 4.180 4.320 0.000 0.000 0.204 78 K C 2.163 178.768 176.600 0.008 0.000 1.052 78 K CA 0.900 57.177 56.287 -0.015 0.000 0.945 78 K CB 0.128 32.611 32.500 -0.027 0.000 0.722 78 K HN 0.226 nan 8.250 nan 0.000 0.443 79 L N 0.668 121.883 121.223 -0.014 0.000 2.209 79 L HA 0.060 4.400 4.340 0.000 0.000 0.207 79 L C 2.015 178.867 176.870 -0.030 0.000 1.094 79 L CA 1.749 56.587 54.840 -0.002 0.000 0.790 79 L CB -1.007 41.045 42.059 -0.012 0.000 0.932 79 L HN 0.357 nan 8.230 nan 0.000 0.447 80 G N -0.194 108.558 108.800 -0.079 0.000 2.598 80 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 80 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 80 G C 1.487 176.298 174.900 -0.148 0.000 1.131 80 G CA 0.133 45.141 45.100 -0.154 0.000 0.785 80 G HN 0.252 nan 8.290 nan 0.000 0.539 81 I N 1.511 122.025 120.570 -0.093 0.000 2.188 81 I HA 0.022 4.192 4.170 0.000 0.000 0.237 81 I C 3.159 179.245 176.117 -0.052 0.000 1.073 81 I CA 1.209 62.455 61.300 -0.090 0.000 1.359 81 I CB -1.396 36.554 38.000 -0.083 0.000 1.083 81 I HN 0.220 nan 8.210 nan 0.000 0.412 82 A N 0.817 123.631 122.820 -0.010 0.000 2.024 82 A HA -0.234 4.086 4.320 0.000 0.000 0.220 82 A C 2.455 180.060 177.584 0.035 0.000 1.164 82 A CA 1.740 53.791 52.037 0.023 0.000 0.643 82 A CB -0.780 18.258 19.000 0.064 0.000 0.806 82 A HN 0.427 nan 8.150 nan 0.000 0.451 83 R N -0.637 119.869 120.500 0.011 0.000 2.189 83 R HA 0.050 4.390 4.340 0.000 0.000 0.218 83 R C 1.958 178.274 176.300 0.027 0.000 1.074 83 R CA 1.237 57.344 56.100 0.012 0.000 0.991 83 R CB -0.264 30.021 30.300 -0.025 0.000 0.883 83 R HN 0.429 nan 8.270 nan 0.000 0.457 84 A N 1.023 123.854 122.820 0.019 0.000 1.871 84 A HA -0.004 4.316 4.320 0.000 0.000 0.211 84 A C 1.968 179.659 177.584 0.178 0.000 1.207 84 A CA 0.712 52.808 52.037 0.098 0.000 0.620 84 A CB -0.384 18.649 19.000 0.055 0.000 0.860 84 A HN 0.352 nan 8.150 nan 0.000 0.450 85 L N -1.318 119.966 121.223 0.101 0.000 2.265 85 L HA 0.024 4.364 4.340 0.000 0.000 0.215 85 L C 1.966 178.841 176.870 0.008 0.000 1.117 85 L CA 1.614 56.505 54.840 0.085 0.000 0.782 85 L CB -1.197 40.876 42.059 0.024 0.000 0.914 85 L HN 0.092 nan 8.230 nan 0.000 0.441 86 V N -0.110 119.840 119.914 0.060 0.000 2.951 86 V HA -0.129 3.991 4.120 0.000 0.000 0.255 86 V C 2.497 178.590 176.094 -0.001 0.000 1.088 86 V CA 1.518 63.841 62.300 0.038 0.000 1.109 86 V CB -0.243 31.629 31.823 0.081 0.000 0.724 86 V HN 0.824 nan 8.190 nan 0.000 0.471 87 Q N -1.146 118.683 119.800 0.048 0.000 2.436 87 Q HA -0.125 4.215 4.340 0.000 0.000 0.209 87 Q C 0.404 176.363 176.000 -0.068 0.000 0.965 87 Q CA 1.205 57.029 55.803 0.035 0.000 0.910 87 Q CB 0.093 28.917 28.738 0.143 0.000 0.980 87 Q HN 0.776 nan 8.270 nan 0.000 0.491 88 Y N 0.138 120.283 120.300 -0.258 0.000 2.696 88 Y HA 0.395 4.945 4.550 0.000 0.000 0.255 88 Y C -0.772 174.931 175.900 -0.330 0.000 1.103 88 Y CA -0.547 57.321 58.100 -0.387 0.000 1.126 88 Y CB 0.836 38.797 38.460 -0.831 0.000 1.197 88 Y HN -0.009 nan 8.280 nan 0.000 0.574 89 N N 0.674 119.240 118.700 -0.223 0.000 4.193 89 N HA 0.031 4.771 4.740 0.000 0.000 0.161 89 N C -2.844 172.573 175.510 -0.156 0.000 1.406 89 N CA -0.255 52.594 53.050 -0.335 0.000 0.884 89 N CB 1.345 39.207 38.487 -1.042 0.000 1.738 89 N HN -0.092 nan 8.380 nan 0.000 0.780 90 P HA 0.033 nan 4.420 nan 0.000 0.251 90 P C -0.024 177.305 177.300 0.049 0.000 1.251 90 P CA 0.875 63.970 63.100 -0.008 0.000 0.763 90 P CB 0.506 32.191 31.700 -0.026 0.000 1.067 91 D N -1.856 118.611 120.400 0.111 0.000 2.474 91 D HA 0.035 4.675 4.640 0.000 0.000 0.213 91 D C 0.583 177.044 176.300 0.269 0.000 1.120 91 D CA 0.043 54.143 54.000 0.167 0.000 0.836 91 D CB 0.012 40.911 40.800 0.165 0.000 1.019 91 D HN 0.125 nan 8.370 nan 0.000 0.507 92 Y N 1.060 121.360 120.300 0.000 0.000 2.550 92 Y HA 0.096 4.646 4.550 0.000 0.000 0.351 92 Y C 1.973 177.864 175.900 -0.015 0.000 1.160 92 Y CA 0.070 58.161 58.100 -0.014 0.000 1.337 92 Y CB -0.219 38.234 38.460 -0.012 0.000 1.196 92 Y HN -0.164 nan 8.280 nan 0.000 0.498 93 R N 0.839 121.417 120.500 0.130 0.000 2.074 93 R HA 0.261 4.601 4.340 0.000 0.000 0.218 93 R C 1.636 177.959 176.300 0.039 0.000 1.137 93 R CA 0.928 57.072 56.100 0.073 0.000 0.998 93 R CB -0.442 29.894 30.300 0.060 0.000 0.895 93 R HN 0.075 nan 8.270 nan 0.000 0.442 94 A N 1.145 123.981 122.820 0.027 0.000 2.626 94 A HA 0.063 4.383 4.320 0.000 0.000 0.238 94 A C 0.349 177.915 177.584 -0.029 0.000 1.641 94 A CA 0.897 52.935 52.037 0.003 0.000 1.449 94 A CB -0.619 18.382 19.000 0.002 0.000 0.888 94 A HN 0.475 nan 8.150 nan 0.000 0.628 95 K N -2.583 117.796 120.400 -0.035 0.000 2.948 95 K HA 0.126 4.446 4.320 0.000 0.000 0.182 95 K C 0.934 177.502 176.600 -0.054 0.000 1.750 95 K CA 0.310 56.547 56.287 -0.084 0.000 1.390 95 K CB -0.551 31.844 32.500 -0.176 0.000 1.986 95 K HN 0.096 nan 8.250 nan 0.000 0.628 96 L N 2.038 123.253 121.223 -0.013 0.000 2.056 96 L HA 0.178 4.518 4.340 0.000 0.000 0.207 96 L C 2.304 179.238 176.870 0.106 0.000 1.078 96 L CA 2.194 57.070 54.840 0.059 0.000 0.749 96 L CB -0.363 41.737 42.059 0.069 0.000 0.901 96 L HN 0.435 nan 8.230 nan 0.000 0.433 97 K N -0.831 119.608 120.400 0.066 0.000 2.020 97 K HA 0.016 4.336 4.320 0.000 0.000 0.206 97 K C -0.427 176.207 176.600 0.058 0.000 1.038 97 K CA 0.880 57.203 56.287 0.060 0.000 0.947 97 K CB -1.149 31.376 32.500 0.041 0.000 0.744 97 K HN 0.136 nan 8.250 nan 0.000 0.442 98 P HA -0.257 nan 4.420 nan 0.000 0.203 98 P C 1.410 178.743 177.300 0.055 0.000 1.087 98 P CA 1.082 64.202 63.100 0.033 0.000 0.952 98 P CB -0.092 31.615 31.700 0.013 0.000 0.758 99 L N -1.539 119.723 121.223 0.065 0.000 2.187 99 L HA -0.034 4.306 4.340 0.000 0.000 0.213 99 L C 0.665 177.656 176.870 0.201 0.000 1.100 99 L CA 2.191 57.104 54.840 0.121 0.000 0.765 99 L CB -1.964 40.163 42.059 0.113 0.000 0.904 99 L HN 0.339 nan 8.230 nan 0.000 0.437 100 G N -0.652 108.271 108.800 0.204 0.000 3.450 100 G HA2 -0.283 3.677 3.960 0.000 0.000 0.668 100 G HA3 -0.283 3.677 3.960 0.000 0.000 0.668 100 G C -0.340 174.748 174.900 0.314 0.000 0.941 100 G CA -0.034 45.177 45.100 0.184 0.000 0.766 100 G HN 0.254 nan 8.290 nan 0.000 0.451 101 F N 1.887 121.829 119.950 -0.013 0.000 2.988 101 F HA 0.367 4.894 4.527 0.000 0.000 0.333 101 F C 0.185 175.977 175.800 -0.014 0.000 1.243 101 F CA -0.536 57.453 58.000 -0.017 0.000 1.041 101 F CB 0.780 39.767 39.000 -0.022 0.000 1.354 101 F HN 0.510 nan 8.300 nan 0.000 0.505 102 L N 1.042 122.330 121.223 0.110 0.000 2.409 102 L HA 0.779 5.119 4.340 0.000 0.000 0.272 102 L C -0.904 175.981 176.870 0.026 0.000 0.980 102 L CA 0.230 55.107 54.840 0.063 0.000 0.826 102 L CB 1.476 43.577 42.059 0.071 0.000 1.268 102 L HN 0.079 nan 8.230 nan 0.000 0.407 103 T N 4.345 118.905 114.554 0.009 0.000 3.510 103 T HA 0.036 4.386 4.350 0.000 0.000 0.438 103 T C 0.695 175.389 174.700 -0.010 0.000 1.204 103 T CA -0.735 61.365 62.100 -0.000 0.000 1.043 103 T CB 0.741 69.606 68.868 -0.006 0.000 1.406 103 T HN 0.573 nan 8.240 nan 0.000 0.427 104 R N 1.689 122.187 120.500 -0.004 0.000 2.204 104 R HA -0.124 4.216 4.340 0.000 0.000 0.253 104 R C 0.484 176.776 176.300 -0.014 0.000 1.172 104 R CA 1.864 57.960 56.100 -0.007 0.000 0.994 104 R CB -0.594 29.706 30.300 -0.001 0.000 0.874 104 R HN 0.917 nan 8.270 nan 0.000 0.462 105 D N -2.411 117.978 120.400 -0.017 0.000 3.026 105 D HA -0.162 4.478 4.640 0.000 0.000 0.248 105 D C 0.561 176.853 176.300 -0.015 0.000 1.100 105 D CA 0.792 54.779 54.000 -0.022 0.000 0.855 105 D CB -0.995 39.786 40.800 -0.032 0.000 1.011 105 D HN 0.273 nan 8.370 nan 0.000 0.423 106 A N 2.632 125.446 122.820 -0.010 0.000 2.148 106 A HA -0.191 4.129 4.320 0.000 0.000 0.222 106 A C 1.273 178.852 177.584 -0.007 0.000 1.161 106 A CA 1.243 53.276 52.037 -0.007 0.000 0.662 106 A CB -0.211 18.786 19.000 -0.005 0.000 0.799 106 A HN 0.557 nan 8.150 nan 0.000 0.466 107 R N -0.143 120.350 120.500 -0.010 0.000 2.614 107 R HA 0.190 4.530 4.340 0.000 0.000 0.335 107 R C -0.456 175.840 176.300 -0.007 0.000 0.859 107 R CA 0.780 56.874 56.100 -0.010 0.000 1.123 107 R CB -0.349 29.942 30.300 -0.014 0.000 0.887 107 R HN 0.429 nan 8.270 nan 0.000 0.407 108 V N -0.855 119.056 119.914 -0.005 0.000 3.120 108 V HA 0.279 4.399 4.120 0.000 0.000 0.303 108 V C 0.035 176.128 176.094 -0.001 0.000 1.238 108 V CA -1.373 60.925 62.300 -0.002 0.000 1.008 108 V CB 1.874 33.695 31.823 -0.002 0.000 1.064 108 V HN 0.301 nan 8.190 nan 0.000 0.434 109 V N 3.656 123.571 119.914 0.000 0.000 2.486 109 V HA 0.052 4.172 4.120 0.000 0.000 0.290 109 V C 0.851 176.945 176.094 0.001 0.000 0.991 109 V CA 0.680 62.981 62.300 0.002 0.000 1.142 109 V CB -0.603 31.222 31.823 0.003 0.000 0.926 109 V HN 1.080 nan 8.190 nan 0.000 0.472 110 E N 6.222 126.423 120.200 0.001 0.000 2.216 110 E HA 0.415 4.765 4.350 0.000 0.000 0.279 110 E C 0.266 176.866 176.600 -0.001 0.000 0.997 110 E CA -1.050 55.349 56.400 -0.001 0.000 0.817 110 E CB 1.253 30.952 29.700 -0.001 0.000 1.096 110 E HN 0.567 nan 8.360 nan 0.000 0.393 111 R N 2.354 122.850 120.500 -0.007 0.000 2.457 111 R HA -0.198 4.142 4.340 0.000 0.000 0.274 111 R C -0.228 176.069 176.300 -0.005 0.000 0.935 111 R CA 0.603 56.696 56.100 -0.012 0.000 1.115 111 R CB 0.451 30.735 30.300 -0.026 0.000 0.860 111 R HN 0.676 nan 8.270 nan 0.000 0.426 112 K N 4.231 124.631 120.400 -0.001 0.000 2.316 112 K HA 0.084 4.404 4.320 0.000 0.000 0.289 112 K C -0.809 175.796 176.600 0.008 0.000 1.070 112 K CA -0.377 55.918 56.287 0.013 0.000 0.928 112 K CB 0.661 33.174 32.500 0.022 0.000 1.039 112 K HN 0.357 nan 8.250 nan 0.000 0.480 113 K N 3.627 124.045 120.400 0.030 0.000 2.118 113 K HA 0.141 4.461 4.320 0.000 0.000 0.264 113 K C -0.432 176.273 176.600 0.175 0.000 1.000 113 K CA -0.466 55.857 56.287 0.059 0.000 0.929 113 K CB 0.420 32.981 32.500 0.102 0.000 1.021 113 K HN 0.491 nan 8.250 nan 0.000 0.463 114 Y N -1.195 119.088 120.300 -0.028 0.000 2.426 114 Y HA 0.234 4.784 4.550 0.000 0.000 0.344 114 Y C 1.251 177.117 175.900 -0.056 0.000 1.256 114 Y CA -0.666 57.412 58.100 -0.036 0.000 1.451 114 Y CB 0.135 38.578 38.460 -0.029 0.000 1.342 114 Y HN 0.762 nan 8.280 nan 0.000 0.600 115 G N 1.662 110.470 108.800 0.013 0.000 2.225 115 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 115 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 115 G C -0.437 174.378 174.900 -0.141 0.000 1.024 115 G CA 0.300 45.322 45.100 -0.130 0.000 0.784 115 G HN 0.679 nan 8.290 nan 0.000 0.507 116 K N -0.986 119.344 120.400 -0.117 0.000 2.651 116 K HA 0.223 4.543 4.320 0.000 0.000 0.259 116 K C 0.800 177.345 176.600 -0.091 0.000 1.017 116 K CA -0.949 55.253 56.287 -0.143 0.000 0.897 116 K CB 0.796 33.275 32.500 -0.036 0.000 1.262 116 K HN 0.152 nan 8.250 nan 0.000 0.460 117 H N 1.616 120.699 119.070 0.022 0.000 2.400 117 H HA -0.160 4.396 4.556 0.000 0.000 0.295 117 H C 0.038 175.378 175.328 0.019 0.000 1.118 117 H CA 1.446 57.505 56.048 0.019 0.000 1.256 117 H CB 0.310 30.081 29.762 0.015 0.000 1.365 117 H HN 0.353 nan 8.280 nan 0.000 0.502 118 K N -1.077 119.401 120.400 0.130 0.000 3.278 118 K HA 0.441 4.761 4.320 0.000 0.000 0.200 118 K C 0.388 177.018 176.600 0.050 0.000 1.107 118 K CA 0.412 56.746 56.287 0.079 0.000 0.923 118 K CB 1.376 33.921 32.500 0.074 0.000 0.787 118 K HN 0.191 nan 8.250 nan 0.000 0.481 119 A N 0.617 123.462 122.820 0.042 0.000 3.721 119 A HA -0.322 3.998 4.320 0.000 0.000 0.270 119 A C 1.346 178.947 177.584 0.029 0.000 1.036 119 A CA 2.289 54.345 52.037 0.033 0.000 1.102 119 A CB -1.020 17.994 19.000 0.024 0.000 1.100 119 A HN 0.583 nan 8.150 nan 0.000 0.887 120 R N -3.542 116.976 120.500 0.029 0.000 3.054 120 R HA 0.098 4.439 4.340 0.000 0.000 0.112 120 R C 0.559 176.875 176.300 0.028 0.000 0.821 120 R CA -0.135 55.979 56.100 0.024 0.000 2.011 120 R CB 0.100 30.413 30.300 0.022 0.000 1.632 120 R HN 0.215 nan 8.270 nan 0.000 0.493 121 R N 3.075 123.605 120.500 0.050 0.000 2.540 121 R HA 0.180 4.520 4.340 0.000 0.000 0.317 121 R C -0.854 175.489 176.300 0.072 0.000 1.233 121 R CA 0.025 56.172 56.100 0.079 0.000 1.003 121 R CB -0.786 29.586 30.300 0.121 0.000 1.034 121 R HN 0.254 nan 8.270 nan 0.000 0.483 122 A N 7.415 130.255 122.820 0.033 0.000 2.445 122 A HA 0.347 4.667 4.320 0.000 0.000 0.242 122 A C -1.834 175.764 177.584 0.024 0.000 1.075 122 A CA -1.021 51.005 52.037 -0.019 0.000 0.777 122 A CB -0.167 18.819 19.000 -0.022 0.000 1.013 122 A HN 0.598 nan 8.150 nan 0.000 0.493 123 P HA 0.015 nan 4.420 nan 0.000 0.270 123 P C -0.680 176.687 177.300 0.112 0.000 1.223 123 P CA -0.210 62.928 63.100 0.064 0.000 0.785 123 P CB 0.400 32.067 31.700 -0.055 0.000 0.923 124 Q N 1.383 121.275 119.800 0.154 0.000 2.275 124 Q HA -0.046 4.294 4.340 0.000 0.000 0.293 124 Q C 0.074 176.178 176.000 0.173 0.000 1.129 124 Q CA 0.662 56.545 55.803 0.134 0.000 0.971 124 Q CB -0.441 28.358 28.738 0.101 0.000 1.098 124 Q HN 0.538 nan 8.270 nan 0.000 0.386 125 Y N 1.545 121.855 120.300 0.017 0.000 2.459 125 Y HA -0.107 4.443 4.550 0.000 0.000 0.349 125 Y C 0.686 176.590 175.900 0.007 0.000 1.266 125 Y CA 0.352 58.456 58.100 0.006 0.000 1.483 125 Y CB 0.735 39.197 38.460 0.003 0.000 1.362 125 Y HN 0.606 nan 8.280 nan 0.000 0.628 126 S N 1.510 117.321 115.700 0.185 0.000 3.084 126 S HA 0.038 4.508 4.470 0.000 0.000 0.262 126 S C 0.944 175.357 174.600 -0.312 0.000 1.081 126 S CA 0.137 58.278 58.200 -0.098 0.000 0.855 126 S CB 0.312 63.532 63.200 0.034 0.000 0.857 126 S HN 0.807 nan 8.310 nan 0.000 0.449 127 K N 0.714 120.973 120.400 -0.236 0.000 4.770 127 K HA -0.277 4.043 4.320 0.000 0.000 0.417 127 K C 0.424 176.990 176.600 -0.056 0.000 0.474 127 K CA 1.840 58.031 56.287 -0.160 0.000 1.797 127 K CB -0.886 31.368 32.500 -0.410 0.000 1.001 127 K HN 0.441 nan 8.250 nan 0.000 0.567 128 R N 0.000 120.453 120.500 -0.079 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 128 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535