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 3ohd_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 0.000 176.564 176.600 -0.060 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.713 29.700 0.021 0.000 0.812 3 Q N 1.145 120.969 119.800 0.040 0.000 2.322 3 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 3 Q C -1.469 174.744 176.000 0.356 0.000 0.985 3 Q CA -0.867 54.967 55.803 0.051 0.000 0.849 3 Q CB 1.473 30.154 28.738 -0.095 0.000 1.274 3 Q HN 0.171 nan 8.270 nan 0.000 0.449 4 Y N 2.238 122.557 120.300 0.031 0.000 2.385 4 Y HA 0.272 4.822 4.550 0.000 0.000 0.341 4 Y C -0.841 175.303 175.900 0.407 0.000 0.965 4 Y CA -1.832 56.324 58.100 0.094 0.000 1.180 4 Y CB 0.209 38.568 38.460 -0.168 0.000 1.139 4 Y HN 0.668 nan 8.280 nan 0.000 0.502 5 Y N 1.966 122.588 120.300 0.537 0.000 2.342 5 Y HA 0.753 5.303 4.550 0.000 0.000 0.334 5 Y C 0.133 176.164 175.900 0.217 0.000 1.067 5 Y CA -0.558 57.785 58.100 0.403 0.000 1.128 5 Y CB 1.443 40.185 38.460 0.471 0.000 1.200 5 Y HN 0.702 nan 8.280 nan 0.000 0.464 6 G N 2.503 110.877 108.800 -0.709 0.000 2.620 6 G HA2 0.408 4.368 3.960 0.000 0.000 0.301 6 G HA3 0.408 4.368 3.960 0.000 0.000 0.301 6 G C -1.522 172.860 174.900 -0.864 0.000 1.347 6 G CA -0.897 43.848 45.100 -0.592 0.000 0.971 6 G HN 0.517 nan 8.290 nan 0.000 0.488 7 T N 1.320 115.581 114.554 -0.488 0.000 2.811 7 T HA 0.540 4.890 4.350 0.000 0.000 0.309 7 T C 0.705 175.305 174.700 -0.165 0.000 1.005 7 T CA -0.067 61.855 62.100 -0.297 0.000 0.955 7 T CB 0.938 69.744 68.868 -0.103 0.000 0.970 7 T HN 0.739 nan 8.240 nan 0.000 0.496 8 G N 2.559 111.269 108.800 -0.150 0.000 2.377 8 G HA2 0.665 4.625 3.960 0.000 0.000 0.299 8 G HA3 0.665 4.625 3.960 0.000 0.000 0.299 8 G C -0.560 174.317 174.900 -0.039 0.000 1.150 8 G CA -0.660 44.389 45.100 -0.084 0.000 0.847 8 G HN 0.647 nan 8.290 nan 0.000 0.501 9 R N 1.080 121.566 120.500 -0.023 0.000 2.633 9 R HA 0.487 4.827 4.340 0.000 0.000 0.256 9 R C -1.485 174.813 176.300 -0.003 0.000 1.131 9 R CA -0.779 55.317 56.100 -0.006 0.000 0.994 9 R CB 1.378 31.677 30.300 -0.001 0.000 1.261 9 R HN 0.566 nan 8.270 nan 0.000 0.446 10 R N 3.837 124.337 120.500 0.000 0.000 3.072 10 R HA 0.078 4.418 4.340 0.000 0.000 0.293 10 R C -1.572 174.728 176.300 -0.000 0.000 1.210 10 R CA -0.513 55.587 56.100 -0.000 0.000 1.121 10 R CB 1.232 31.530 30.300 -0.003 0.000 1.286 10 R HN 0.849 nan 8.270 nan 0.000 0.393 11 K N 3.243 123.643 120.400 0.001 0.000 3.585 11 K HA -0.168 4.152 4.320 0.000 0.000 0.275 11 K C -0.590 176.011 176.600 0.002 0.000 1.026 11 K CA 1.375 57.662 56.287 -0.000 0.000 0.800 11 K CB -0.441 32.057 32.500 -0.004 0.000 1.401 11 K HN 0.791 nan 8.250 nan 0.000 0.453 12 E N -3.148 117.055 120.200 0.005 0.000 2.389 12 E HA -0.243 4.107 4.350 0.000 0.000 0.243 12 E C -0.603 176.005 176.600 0.012 0.000 1.154 12 E CA 1.485 57.890 56.400 0.008 0.000 0.723 12 E CB -1.649 28.055 29.700 0.007 0.000 1.261 12 E HN 0.685 nan 8.360 nan 0.000 0.390 13 A N -0.469 122.359 122.820 0.013 0.000 2.455 13 A HA 0.700 5.020 4.320 0.000 0.000 0.300 13 A C -0.578 177.018 177.584 0.019 0.000 1.040 13 A CA -0.447 51.601 52.037 0.019 0.000 0.697 13 A CB 2.090 21.100 19.000 0.016 0.000 1.265 13 A HN 0.047 nan 8.150 nan 0.000 0.407 14 V N 0.995 120.924 119.914 0.026 0.000 2.686 14 V HA 0.792 4.912 4.120 0.000 0.000 0.306 14 V C 0.071 176.178 176.094 0.021 0.000 1.065 14 V CA -0.169 62.145 62.300 0.022 0.000 0.894 14 V CB 1.715 33.556 31.823 0.029 0.000 1.004 14 V HN 1.537 nan 8.190 nan 0.000 0.424 15 A N 4.931 127.753 122.820 0.003 0.000 2.343 15 A HA 0.835 5.155 4.320 0.000 0.000 0.316 15 A C -0.372 177.182 177.584 -0.051 0.000 1.104 15 A CA -0.818 51.207 52.037 -0.019 0.000 0.768 15 A CB 1.201 20.194 19.000 -0.013 0.000 1.213 15 A HN 0.826 nan 8.150 nan 0.000 0.456 16 R N 1.940 122.397 120.500 -0.072 0.000 2.215 16 R HA 0.470 4.810 4.340 0.000 0.000 0.337 16 R C -1.122 174.962 176.300 -0.360 0.000 1.010 16 R CA -0.432 55.624 56.100 -0.072 0.000 0.871 16 R CB 1.311 31.548 30.300 -0.106 0.000 1.134 16 R HN 0.398 nan 8.270 nan 0.000 0.477 17 V N 4.973 124.671 119.914 -0.360 0.000 2.439 17 V HA 0.416 4.536 4.120 0.000 0.000 0.282 17 V C -0.263 175.719 176.094 -0.188 0.000 1.039 17 V CA -0.314 61.814 62.300 -0.287 0.000 0.913 17 V CB 0.837 32.545 31.823 -0.191 0.000 0.983 17 V HN 0.573 nan 8.190 nan 0.000 0.460 18 F N 4.748 124.814 119.950 0.193 0.000 2.520 18 F HA 0.642 5.169 4.527 0.000 0.000 0.322 18 F C -0.217 175.655 175.800 0.120 0.000 1.103 18 F CA -0.952 57.184 58.000 0.225 0.000 0.926 18 F CB 1.967 41.137 39.000 0.284 0.000 1.154 18 F HN 0.171 nan 8.300 nan 0.000 0.453 19 L N 4.090 125.476 121.223 0.271 0.000 2.345 19 L HA 0.554 4.894 4.340 0.000 0.000 0.274 19 L C -0.822 175.927 176.870 -0.202 0.000 0.999 19 L CA -0.702 54.177 54.840 0.065 0.000 0.849 19 L CB 1.669 43.756 42.059 0.046 0.000 1.220 19 L HN 0.534 nan 8.230 nan 0.000 0.422 20 R N 3.574 123.999 120.500 -0.125 0.000 2.343 20 R HA 0.463 4.803 4.340 0.000 0.000 0.320 20 R C -2.545 173.589 176.300 -0.276 0.000 0.956 20 R CA -1.845 54.111 56.100 -0.241 0.000 0.836 20 R CB 1.286 31.502 30.300 -0.139 0.000 1.151 20 R HN 0.188 nan 8.270 nan 0.000 0.450 21 P HA 0.141 nan 4.420 nan 0.000 0.264 21 P C -0.008 177.132 177.300 -0.267 0.000 1.183 21 P CA 0.439 63.269 63.100 -0.451 0.000 0.763 21 P CB 0.996 32.451 31.700 -0.409 0.000 0.807 22 G N 2.375 111.033 108.800 -0.237 0.000 2.600 22 G HA2 -0.054 3.906 3.960 0.000 0.000 0.103 22 G HA3 -0.054 3.906 3.960 0.000 0.000 0.103 22 G C 0.402 175.238 174.900 -0.108 0.000 1.090 22 G CA -0.261 44.752 45.100 -0.144 0.000 1.090 22 G HN 0.412 nan 8.290 nan 0.000 0.500 23 N N -0.055 118.604 118.700 -0.068 0.000 2.038 23 N HA 0.318 5.058 4.740 0.000 0.000 0.192 23 N C 1.615 177.106 175.510 -0.033 0.000 1.080 23 N CA 2.052 55.076 53.050 -0.043 0.000 0.867 23 N CB -0.038 38.434 38.487 -0.025 0.000 1.055 23 N HN 1.079 nan 8.380 nan 0.000 0.430 24 G N -0.627 108.163 108.800 -0.016 0.000 4.276 24 G HA2 -0.074 3.886 3.960 0.000 0.000 0.178 24 G HA3 -0.074 3.886 3.960 0.000 0.000 0.178 24 G C -0.781 174.118 174.900 -0.001 0.000 0.785 24 G CA -0.388 44.709 45.100 -0.004 0.000 0.853 24 G HN 0.357 nan 8.290 nan 0.000 0.428 25 K N 0.824 121.229 120.400 0.008 0.000 2.611 25 K HA 0.268 4.588 4.320 0.000 0.000 0.280 25 K C -0.681 175.933 176.600 0.023 0.000 0.964 25 K CA 0.322 56.623 56.287 0.024 0.000 1.029 25 K CB 0.887 33.407 32.500 0.033 0.000 0.862 25 K HN 0.099 nan 8.250 nan 0.000 0.501 26 V N 2.223 122.157 119.914 0.034 0.000 2.623 26 V HA 0.255 4.375 4.120 0.000 0.000 0.304 26 V C -0.638 175.511 176.094 0.093 0.000 1.054 26 V CA -0.839 61.474 62.300 0.021 0.000 0.882 26 V CB 2.098 33.831 31.823 -0.150 0.000 1.002 26 V HN 0.975 nan 8.190 nan 0.000 0.424 27 T N 3.785 118.379 114.554 0.067 0.000 2.912 27 T HA 0.786 5.136 4.350 0.000 0.000 0.288 27 T C -0.768 173.837 174.700 -0.160 0.000 1.030 27 T CA -0.540 61.568 62.100 0.014 0.000 1.020 27 T CB 2.051 70.998 68.868 0.130 0.000 1.056 27 T HN 0.393 nan 8.240 nan 0.000 0.480 28 V N 3.102 122.865 119.914 -0.253 0.000 2.668 28 V HA 0.364 4.484 4.120 0.000 0.000 0.304 28 V C -0.256 175.518 176.094 -0.534 0.000 1.071 28 V CA -1.159 60.899 62.300 -0.403 0.000 0.894 28 V CB 1.698 33.297 31.823 -0.373 0.000 1.008 28 V HN 0.959 nan 8.190 nan 0.000 0.425 29 N N 3.358 121.785 118.700 -0.454 0.000 2.708 29 N HA -0.204 4.536 4.740 0.000 0.000 0.251 29 N C 1.044 176.396 175.510 -0.263 0.000 1.017 29 N CA 1.880 54.717 53.050 -0.355 0.000 0.742 29 N CB -0.879 37.341 38.487 -0.445 0.000 0.943 29 N HN 1.691 nan 8.380 nan 0.000 0.539 30 G N -1.305 107.407 108.800 -0.147 0.000 2.198 30 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 30 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 30 G C -0.260 174.591 174.900 -0.080 0.000 1.042 30 G CA 0.523 45.599 45.100 -0.039 0.000 0.791 30 G HN 0.595 nan 8.290 nan 0.000 0.502 31 Q N -0.737 118.977 119.800 -0.143 0.000 2.418 31 Q HA 0.270 4.610 4.340 0.000 0.000 0.282 31 Q C -0.948 175.006 176.000 -0.076 0.000 1.044 31 Q CA -0.990 54.749 55.803 -0.108 0.000 0.813 31 Q CB 1.770 30.425 28.738 -0.139 0.000 1.428 31 Q HN 0.298 nan 8.270 nan 0.000 0.402 32 D N 0.706 121.097 120.400 -0.016 0.000 2.449 32 D HA -0.058 4.582 4.640 0.000 0.000 0.236 32 D C 0.408 176.715 176.300 0.012 0.000 1.149 32 D CA 0.379 54.394 54.000 0.026 0.000 0.878 32 D CB 0.656 41.479 40.800 0.039 0.000 1.198 32 D HN 0.468 nan 8.370 nan 0.000 0.446 33 F N 4.012 123.914 119.950 -0.080 0.000 2.102 33 F HA -0.170 4.357 4.527 0.000 0.000 0.298 33 F C 1.613 177.376 175.800 -0.062 0.000 1.105 33 F CA 1.419 59.344 58.000 -0.125 0.000 1.239 33 F CB -0.163 38.809 39.000 -0.046 0.000 0.991 33 F HN 0.381 nan 8.300 nan 0.000 0.474 34 N N -0.105 118.612 118.700 0.029 0.000 2.449 34 N HA -0.040 4.700 4.740 0.000 0.000 0.191 34 N C 1.340 176.819 175.510 -0.051 0.000 1.161 34 N CA 0.531 53.562 53.050 -0.033 0.000 0.863 34 N CB -0.041 38.514 38.487 0.114 0.000 0.980 34 N HN 0.558 nan 8.380 nan 0.000 0.458 35 E N -1.109 119.056 120.200 -0.058 0.000 2.399 35 E HA -0.028 4.322 4.350 0.000 0.000 0.205 35 E C 0.830 177.420 176.600 -0.017 0.000 0.906 35 E CA 0.029 56.415 56.400 -0.024 0.000 0.998 35 E CB 0.124 29.828 29.700 0.005 0.000 1.002 35 E HN 0.358 nan 8.360 nan 0.000 0.501 36 Y N -0.205 119.942 120.300 -0.255 0.000 2.397 36 Y HA 0.145 4.695 4.550 0.000 0.000 0.292 36 Y C 0.600 176.396 175.900 -0.174 0.000 1.115 36 Y CA 0.874 58.799 58.100 -0.291 0.000 1.208 36 Y CB 0.321 38.486 38.460 -0.493 0.000 1.046 36 Y HN -0.057 nan 8.280 nan 0.000 0.552 37 F N 1.493 121.229 119.950 -0.357 0.000 2.983 37 F HA 0.224 4.751 4.527 0.000 0.000 0.307 37 F C 0.580 176.199 175.800 -0.302 0.000 1.218 37 F CA -0.607 57.129 58.000 -0.440 0.000 1.323 37 F CB -0.154 38.491 39.000 -0.591 0.000 0.989 37 F HN -0.058 nan 8.300 nan 0.000 0.509 38 Q N 0.689 120.454 119.800 -0.059 0.000 2.304 38 Q HA 0.335 4.675 4.340 0.000 0.000 0.260 38 Q C 1.174 177.149 176.000 -0.043 0.000 0.965 38 Q CA 0.990 56.765 55.803 -0.046 0.000 0.898 38 Q CB 1.188 29.905 28.738 -0.035 0.000 1.196 38 Q HN 0.702 nan 8.270 nan 0.000 0.402 39 G N 3.437 112.218 108.800 -0.032 0.000 2.253 39 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 39 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 39 G C 0.058 174.933 174.900 -0.042 0.000 0.998 39 G CA 0.167 45.248 45.100 -0.032 0.000 0.621 39 G HN 0.580 nan 8.290 nan 0.000 0.524 40 L N 2.191 123.378 121.223 -0.061 0.000 2.363 40 L HA 0.307 4.647 4.340 0.000 0.000 0.286 40 L C 1.724 178.557 176.870 -0.062 0.000 1.106 40 L CA -0.662 54.127 54.840 -0.085 0.000 0.859 40 L CB 1.290 43.257 42.059 -0.153 0.000 1.223 40 L HN 0.000 nan 8.230 nan 0.000 0.446 41 V N 2.334 122.223 119.914 -0.041 0.000 3.541 41 V HA -0.095 4.025 4.120 0.000 0.000 0.272 41 V C 2.040 178.125 176.094 -0.016 0.000 1.215 41 V CA 0.990 63.279 62.300 -0.017 0.000 1.176 41 V CB -0.975 30.843 31.823 -0.010 0.000 0.854 41 V HN 0.769 nan 8.190 nan 0.000 0.496 42 R N 0.104 120.577 120.500 -0.046 0.000 2.290 42 R HA 0.222 4.562 4.340 0.000 0.000 0.197 42 R C 2.240 178.516 176.300 -0.040 0.000 0.913 42 R CA 0.783 56.855 56.100 -0.047 0.000 1.040 42 R CB -0.061 30.190 30.300 -0.081 0.000 0.992 42 R HN 0.446 nan 8.270 nan 0.000 0.500 43 A N 0.913 123.700 122.820 -0.054 0.000 1.859 43 A HA -0.206 4.114 4.320 0.000 0.000 0.218 43 A C 1.866 179.611 177.584 0.269 0.000 1.209 43 A CA 2.163 54.206 52.037 0.009 0.000 0.639 43 A CB -1.069 17.917 19.000 -0.023 0.000 0.835 43 A HN 0.278 nan 8.150 nan 0.000 0.450 44 V N -2.867 117.192 119.914 0.241 0.000 3.546 44 V HA 0.315 4.435 4.120 0.000 0.000 0.272 44 V C 1.879 178.053 176.094 0.134 0.000 1.228 44 V CA 1.206 63.655 62.300 0.247 0.000 1.184 44 V CB -1.495 30.435 31.823 0.180 0.000 0.886 44 V HN 0.597 nan 8.190 nan 0.000 0.508 45 A N 0.642 123.526 122.820 0.106 0.000 1.903 45 A HA 0.356 4.676 4.320 0.000 0.000 0.213 45 A C 2.476 180.083 177.584 0.039 0.000 1.185 45 A CA 1.358 53.433 52.037 0.063 0.000 0.628 45 A CB -0.768 18.257 19.000 0.042 0.000 0.830 45 A HN 0.908 nan 8.150 nan 0.000 0.446 46 A N -0.005 122.852 122.820 0.061 0.000 1.903 46 A HA -0.131 4.189 4.320 0.000 0.000 0.219 46 A C 1.455 178.992 177.584 -0.078 0.000 1.191 46 A CA 1.728 53.775 52.037 0.016 0.000 0.638 46 A CB -0.685 18.397 19.000 0.136 0.000 0.823 46 A HN 0.428 nan 8.150 nan 0.000 0.451 47 L N 0.125 121.303 121.223 -0.074 0.000 2.801 47 L HA 0.110 4.450 4.340 0.000 0.000 0.250 47 L C 1.593 178.400 176.870 -0.105 0.000 1.222 47 L CA 0.867 55.623 54.840 -0.141 0.000 1.054 47 L CB -0.637 41.313 42.059 -0.183 0.000 1.330 47 L HN 0.433 nan 8.230 nan 0.000 0.426 48 E N 0.730 120.856 120.200 -0.123 0.000 2.170 48 E HA -0.024 4.326 4.350 0.000 0.000 0.191 48 E C -0.595 175.924 176.600 -0.135 0.000 0.981 48 E CA 0.584 56.951 56.400 -0.055 0.000 0.830 48 E CB -0.505 29.234 29.700 0.065 0.000 0.775 48 E HN 0.261 nan 8.360 nan 0.000 0.470 49 P HA -0.111 nan 4.420 nan 0.000 0.221 49 P C 1.316 178.538 177.300 -0.130 0.000 1.150 49 P CA 0.892 63.665 63.100 -0.544 0.000 0.800 49 P CB 0.067 31.249 31.700 -0.863 0.000 0.787 50 L N -0.794 120.346 121.223 -0.138 0.000 2.362 50 L HA -0.031 4.309 4.340 0.000 0.000 0.219 50 L C 2.140 179.023 176.870 0.022 0.000 1.134 50 L CA 1.008 55.809 54.840 -0.064 0.000 0.807 50 L CB -0.314 41.691 42.059 -0.090 0.000 0.927 50 L HN -0.085 nan 8.230 nan 0.000 0.447 51 R N -0.616 119.905 120.500 0.036 0.000 2.466 51 R HA 0.243 4.583 4.340 0.000 0.000 0.279 51 R C 0.661 177.022 176.300 0.103 0.000 0.976 51 R CA 0.280 56.421 56.100 0.068 0.000 1.081 51 R CB 0.482 30.816 30.300 0.056 0.000 1.215 51 R HN 0.097 nan 8.270 nan 0.000 0.546 52 A N 0.335 123.236 122.820 0.136 0.000 2.585 52 A HA 0.230 4.550 4.320 0.000 0.000 0.281 52 A C 0.731 178.407 177.584 0.153 0.000 0.945 52 A CA -0.373 51.753 52.037 0.147 0.000 1.031 52 A CB 0.318 19.444 19.000 0.209 0.000 1.221 52 A HN 0.133 nan 8.150 nan 0.000 0.496 53 V N -5.253 114.775 119.914 0.190 0.000 3.180 53 V HA 0.279 4.399 4.120 0.000 0.000 0.246 53 V C 0.507 176.863 176.094 0.437 0.000 1.545 53 V CA 0.821 63.335 62.300 0.357 0.000 1.138 53 V CB 0.236 32.336 31.823 0.462 0.000 0.978 53 V HN 0.225 nan 8.190 nan 0.000 0.437 54 D N 0.824 121.307 120.400 0.139 0.000 2.139 54 D HA -0.131 4.509 4.640 0.000 0.000 0.166 54 D C 0.797 177.183 176.300 0.142 0.000 1.145 54 D CA 1.516 55.595 54.000 0.132 0.000 1.097 54 D CB -1.616 39.273 40.800 0.147 0.000 1.164 54 D HN 1.070 nan 8.370 nan 0.000 0.513 55 A N 0.780 123.707 122.820 0.178 0.000 3.158 55 A HA 0.619 4.939 4.320 0.000 0.000 0.319 55 A C 1.141 178.872 177.584 0.244 0.000 1.204 55 A CA -0.353 51.822 52.037 0.230 0.000 0.992 55 A CB -0.044 19.178 19.000 0.370 0.000 1.110 55 A HN 0.232 nan 8.150 nan 0.000 0.519 56 L N 0.983 122.291 121.223 0.141 0.000 2.221 56 L HA 0.295 4.636 4.340 0.000 0.000 0.202 56 L C 1.765 178.691 176.870 0.094 0.000 1.074 56 L CA 1.270 56.170 54.840 0.100 0.000 0.795 56 L CB 0.247 42.329 42.059 0.039 0.000 0.960 56 L HN 0.530 nan 8.230 nan 0.000 0.458 57 G N -0.487 108.350 108.800 0.061 0.000 3.424 57 G HA2 0.108 4.068 3.960 0.000 0.000 0.263 57 G HA3 0.108 4.068 3.960 0.000 0.000 0.263 57 G C 0.922 175.806 174.900 -0.027 0.000 1.310 57 G CA -0.296 44.814 45.100 0.017 0.000 1.089 57 G HN 0.316 nan 8.290 nan 0.000 0.534 58 R N -0.957 119.525 120.500 -0.029 0.000 2.487 58 R HA 0.255 4.595 4.340 0.000 0.000 0.272 58 R C -0.769 175.166 176.300 -0.608 0.000 0.928 58 R CA -0.071 55.855 56.100 -0.290 0.000 1.077 58 R CB 0.798 30.901 30.300 -0.328 0.000 1.265 58 R HN 0.273 nan 8.270 nan 0.000 0.537 59 F N 0.969 120.861 119.950 -0.097 0.000 2.553 59 F HA 0.270 4.797 4.527 0.000 0.000 0.335 59 F C -0.435 175.305 175.800 -0.099 0.000 1.148 59 F CA -1.244 56.677 58.000 -0.131 0.000 0.963 59 F CB 1.594 40.515 39.000 -0.132 0.000 1.217 59 F HN -0.259 nan 8.300 nan 0.000 0.441 60 D N 3.581 123.998 120.400 0.027 0.000 2.470 60 D HA 0.254 4.894 4.640 0.000 0.000 0.226 60 D C 0.160 176.509 176.300 0.082 0.000 1.196 60 D CA 0.199 54.218 54.000 0.031 0.000 0.979 60 D CB 0.979 41.776 40.800 -0.006 0.000 1.059 60 D HN 0.527 nan 8.370 nan 0.000 0.515 61 A N 3.170 126.036 122.820 0.077 0.000 2.444 61 A HA 0.068 4.388 4.320 0.000 0.000 0.273 61 A C -0.530 177.143 177.584 0.148 0.000 1.136 61 A CA -0.168 51.922 52.037 0.088 0.000 0.799 61 A CB -0.109 18.887 19.000 -0.007 0.000 1.081 61 A HN 0.503 nan 8.150 nan 0.000 0.509 62 Y N 3.945 124.308 120.300 0.106 0.000 2.369 62 Y HA 0.584 5.134 4.550 0.000 0.000 0.337 62 Y C -0.856 175.108 175.900 0.106 0.000 0.961 62 Y CA -0.968 57.209 58.100 0.129 0.000 1.186 62 Y CB 0.534 39.111 38.460 0.195 0.000 1.139 62 Y HN 0.553 nan 8.280 nan 0.000 0.494 63 I N 4.137 124.438 120.570 -0.448 0.000 2.648 63 I HA 0.495 4.665 4.170 0.000 0.000 0.304 63 I C -0.237 175.559 176.117 -0.535 0.000 1.009 63 I CA -0.491 60.570 61.300 -0.399 0.000 1.114 63 I CB 2.381 40.277 38.000 -0.173 0.000 1.293 63 I HN 0.504 nan 8.210 nan 0.000 0.449 64 T N 3.719 118.068 114.554 -0.341 0.000 3.209 64 T HA 0.300 4.650 4.350 0.000 0.000 0.366 64 T C -0.692 173.943 174.700 -0.108 0.000 1.293 64 T CA -0.244 61.715 62.100 -0.236 0.000 1.417 64 T CB 0.670 69.449 68.868 -0.148 0.000 1.013 64 T HN 0.354 nan 8.240 nan 0.000 0.572 65 V N 2.864 122.741 119.914 -0.061 0.000 2.785 65 V HA 0.779 4.899 4.120 0.000 0.000 0.300 65 V C -0.160 175.959 176.094 0.041 0.000 1.062 65 V CA -0.460 61.854 62.300 0.024 0.000 1.029 65 V CB 1.481 33.372 31.823 0.113 0.000 1.024 65 V HN 0.761 nan 8.190 nan 0.000 0.477 66 R N 3.358 123.888 120.500 0.051 0.000 2.522 66 R HA 0.565 4.905 4.340 0.000 0.000 0.273 66 R C -0.500 175.830 176.300 0.050 0.000 1.133 66 R CA 0.326 56.456 56.100 0.050 0.000 0.969 66 R CB 1.477 31.795 30.300 0.030 0.000 1.235 66 R HN 1.600 nan 8.270 nan 0.000 0.433 67 G N 1.403 110.236 108.800 0.055 0.000 2.690 67 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 67 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 67 G C 0.291 175.213 174.900 0.038 0.000 1.277 67 G CA -0.328 44.797 45.100 0.041 0.000 0.799 67 G HN 1.516 nan 8.290 nan 0.000 0.613 68 G N -0.356 108.460 108.800 0.026 0.000 2.603 68 G HA2 0.536 4.496 3.960 0.000 0.000 0.245 68 G HA3 0.536 4.496 3.960 0.000 0.000 0.245 68 G C 1.154 176.061 174.900 0.011 0.000 1.195 68 G CA 1.168 46.277 45.100 0.015 0.000 0.953 68 G HN 2.879 nan 8.290 nan 0.000 0.566 69 G N -1.269 107.531 108.800 0.000 0.000 2.642 69 G HA2 0.649 4.609 3.960 0.000 0.000 0.293 69 G HA3 0.649 4.609 3.960 0.000 0.000 0.293 69 G C 0.252 175.132 174.900 -0.033 0.000 1.341 69 G CA 0.624 45.715 45.100 -0.015 0.000 0.916 69 G HN 0.874 nan 8.290 nan 0.000 0.474 70 K N -0.099 120.265 120.400 -0.060 0.000 2.360 70 K HA -0.067 4.253 4.320 0.000 0.000 0.201 70 K C 2.080 178.545 176.600 -0.224 0.000 1.046 70 K CA 1.985 58.200 56.287 -0.119 0.000 0.940 70 K CB 0.076 32.484 32.500 -0.153 0.000 0.748 70 K HN 0.339 nan 8.250 nan 0.000 0.465 71 S N -2.091 113.510 115.700 -0.166 0.000 2.506 71 S HA 0.160 4.630 4.470 0.000 0.000 0.219 71 S C 1.686 176.214 174.600 -0.120 0.000 1.031 71 S CA 0.306 58.396 58.200 -0.183 0.000 0.911 71 S CB 0.168 63.284 63.200 -0.139 0.000 0.812 71 S HN 0.445 nan 8.310 nan 0.000 0.497 72 G N 0.881 109.637 108.800 -0.074 0.000 2.448 72 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 72 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 72 G C 1.364 176.246 174.900 -0.029 0.000 1.135 72 G CA 0.334 45.409 45.100 -0.041 0.000 0.784 72 G HN 0.535 nan 8.290 nan 0.000 0.543 73 Q N -0.263 119.522 119.800 -0.026 0.000 2.083 73 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 73 Q C 2.515 178.520 176.000 0.008 0.000 0.969 73 Q CA 0.732 56.551 55.803 0.026 0.000 0.838 73 Q CB -0.115 28.690 28.738 0.112 0.000 0.900 73 Q HN 0.496 nan 8.270 nan 0.000 0.436 74 I N 1.124 121.628 120.570 -0.110 0.000 2.394 74 I HA -0.237 3.933 4.170 0.000 0.000 0.251 74 I C 1.561 177.648 176.117 -0.052 0.000 1.136 74 I CA 0.912 62.134 61.300 -0.130 0.000 1.425 74 I CB -0.262 37.526 38.000 -0.353 0.000 1.079 74 I HN 0.185 nan 8.210 nan 0.000 0.425 75 D N 1.181 121.550 120.400 -0.051 0.000 2.178 75 D HA -0.101 4.539 4.640 0.000 0.000 0.202 75 D C 2.252 178.542 176.300 -0.017 0.000 0.974 75 D CA 1.389 55.373 54.000 -0.026 0.000 0.841 75 D CB 0.199 40.986 40.800 -0.020 0.000 0.953 75 D HN 0.348 nan 8.370 nan 0.000 0.478 76 A N 1.217 124.029 122.820 -0.012 0.000 1.873 76 A HA -0.101 4.219 4.320 0.000 0.000 0.215 76 A C 2.313 179.883 177.584 -0.023 0.000 1.186 76 A CA 0.670 52.700 52.037 -0.012 0.000 0.616 76 A CB -0.617 18.383 19.000 0.001 0.000 0.823 76 A HN 0.135 nan 8.150 nan 0.000 0.442 77 I N -0.377 120.195 120.570 0.004 0.000 2.226 77 I HA -0.258 3.912 4.170 0.000 0.000 0.245 77 I C 2.479 178.566 176.117 -0.050 0.000 1.100 77 I CA 1.828 63.128 61.300 0.001 0.000 1.374 77 I CB -0.311 37.753 38.000 0.107 0.000 1.057 77 I HN 0.339 nan 8.210 nan 0.000 0.413 78 K N 1.070 121.439 120.400 -0.052 0.000 2.283 78 K HA -0.149 4.171 4.320 0.000 0.000 0.202 78 K C 2.098 178.611 176.600 -0.146 0.000 1.048 78 K CA 0.842 57.058 56.287 -0.119 0.000 0.948 78 K CB 0.139 32.585 32.500 -0.091 0.000 0.742 78 K HN 0.294 nan 8.250 nan 0.000 0.458 79 L N -0.280 120.893 121.223 -0.084 0.000 2.249 79 L HA 0.090 4.430 4.340 0.000 0.000 0.207 79 L C 1.787 178.601 176.870 -0.094 0.000 1.090 79 L CA 1.673 56.475 54.840 -0.063 0.000 0.802 79 L CB -0.725 41.318 42.059 -0.028 0.000 0.947 79 L HN 0.248 nan 8.230 nan 0.000 0.453 80 G N -0.100 108.629 108.800 -0.118 0.000 2.683 80 G HA2 -0.023 3.937 3.960 0.000 0.000 0.213 80 G HA3 -0.023 3.937 3.960 0.000 0.000 0.213 80 G C 1.453 176.249 174.900 -0.173 0.000 1.142 80 G CA 0.007 45.007 45.100 -0.167 0.000 0.793 80 G HN 0.301 nan 8.290 nan 0.000 0.534 81 I N 1.044 121.516 120.570 -0.164 0.000 2.876 81 I HA 0.080 4.250 4.170 0.000 0.000 0.264 81 I C 2.668 178.670 176.117 -0.193 0.000 1.204 81 I CA 0.901 62.092 61.300 -0.181 0.000 1.485 81 I CB -0.266 37.617 38.000 -0.196 0.000 1.103 81 I HN 0.227 nan 8.210 nan 0.000 0.446 82 A N 0.419 123.129 122.820 -0.183 0.000 2.267 82 A HA 0.008 4.328 4.320 0.000 0.000 0.213 82 A C 2.360 179.912 177.584 -0.052 0.000 1.192 82 A CA 0.218 52.175 52.037 -0.133 0.000 0.851 82 A CB -0.207 18.707 19.000 -0.145 0.000 0.881 82 A HN 0.294 nan 8.150 nan 0.000 0.494 83 R N -1.085 119.369 120.500 -0.076 0.000 2.254 83 R HA 0.275 4.615 4.340 0.000 0.000 0.193 83 R C 1.871 178.137 176.300 -0.057 0.000 0.929 83 R CA 1.017 57.082 56.100 -0.058 0.000 1.038 83 R CB -0.035 30.217 30.300 -0.080 0.000 1.009 83 R HN 0.324 nan 8.270 nan 0.000 0.512 84 A N 1.026 123.802 122.820 -0.074 0.000 2.016 84 A HA -0.018 4.302 4.320 0.000 0.000 0.217 84 A C 1.743 179.357 177.584 0.051 0.000 1.162 84 A CA 0.743 52.780 52.037 0.001 0.000 0.662 84 A CB -0.086 18.905 19.000 -0.014 0.000 0.812 84 A HN 0.353 nan 8.150 nan 0.000 0.450 85 L N -3.076 118.114 121.223 -0.056 0.000 2.607 85 L HA 0.341 4.681 4.340 0.000 0.000 0.228 85 L C 1.500 178.343 176.870 -0.045 0.000 1.123 85 L CA 0.726 55.499 54.840 -0.113 0.000 0.890 85 L CB -0.431 41.459 42.059 -0.280 0.000 1.103 85 L HN -0.020 nan 8.230 nan 0.000 0.468 86 V N -0.776 119.141 119.914 0.005 0.000 3.354 86 V HA -0.020 4.100 4.120 0.000 0.000 0.258 86 V C 2.304 178.404 176.094 0.010 0.000 1.159 86 V CA 1.164 63.489 62.300 0.043 0.000 1.125 86 V CB 0.413 32.264 31.823 0.047 0.000 0.774 86 V HN 0.721 nan 8.190 nan 0.000 0.464 87 Q N -0.413 119.380 119.800 -0.011 0.000 1.922 87 Q HA -0.162 4.178 4.340 0.000 0.000 0.201 87 Q C 1.698 177.587 176.000 -0.185 0.000 0.979 87 Q CA 2.141 57.884 55.803 -0.101 0.000 0.841 87 Q CB -0.263 28.415 28.738 -0.101 0.000 0.903 87 Q HN 0.719 nan 8.270 nan 0.000 0.431 88 Y N 0.550 120.726 120.300 -0.206 0.000 2.619 88 Y HA 0.061 4.611 4.550 0.000 0.000 0.308 88 Y C -0.233 175.575 175.900 -0.153 0.000 1.192 88 Y CA 0.219 58.151 58.100 -0.280 0.000 1.319 88 Y CB 0.248 38.299 38.460 -0.681 0.000 1.030 88 Y HN 0.062 nan 8.280 nan 0.000 0.517 89 N N 0.146 118.853 118.700 0.012 0.000 2.581 89 N HA 0.134 4.874 4.740 0.000 0.000 0.279 89 N C -2.343 173.233 175.510 0.110 0.000 1.124 89 N CA -1.191 51.889 53.050 0.049 0.000 0.833 89 N CB 1.842 40.272 38.487 -0.094 0.000 1.338 89 N HN -0.062 nan 8.380 nan 0.000 0.533 90 P HA -0.013 nan 4.420 nan 0.000 0.222 90 P C 0.293 177.657 177.300 0.107 0.000 1.153 90 P CA 1.012 64.157 63.100 0.075 0.000 0.798 90 P CB 0.809 32.535 31.700 0.045 0.000 0.796 91 D N -1.250 119.250 120.400 0.166 0.000 2.323 91 D HA -0.062 4.578 4.640 0.000 0.000 0.209 91 D C 0.363 176.722 176.300 0.098 0.000 0.973 91 D CA 0.657 54.730 54.000 0.121 0.000 0.874 91 D CB -0.168 40.701 40.800 0.115 0.000 0.930 91 D HN 0.241 nan 8.370 nan 0.000 0.521 92 Y N 0.895 121.215 120.300 0.033 0.000 3.040 92 Y HA 0.094 4.644 4.550 0.000 0.000 0.392 92 Y C 1.678 177.597 175.900 0.032 0.000 1.105 92 Y CA -0.003 58.119 58.100 0.037 0.000 1.950 92 Y CB -0.080 38.405 38.460 0.042 0.000 2.014 92 Y HN -0.218 nan 8.280 nan 0.000 0.433 93 R N 0.364 120.919 120.500 0.092 0.000 2.307 93 R HA 0.329 4.669 4.340 0.000 0.000 0.200 93 R C 1.511 177.828 176.300 0.028 0.000 0.893 93 R CA 0.751 56.888 56.100 0.062 0.000 1.042 93 R CB 0.056 30.382 30.300 0.043 0.000 1.059 93 R HN 0.179 nan 8.270 nan 0.000 0.530 94 A N 0.973 123.789 122.820 -0.007 0.000 2.276 94 A HA 0.091 4.411 4.320 0.000 0.000 0.212 94 A C 0.737 178.307 177.584 -0.024 0.000 1.230 94 A CA 0.478 52.498 52.037 -0.028 0.000 0.844 94 A CB -0.218 18.749 19.000 -0.056 0.000 0.860 94 A HN 0.340 nan 8.150 nan 0.000 0.486 95 K N -2.379 118.035 120.400 0.022 0.000 2.477 95 K HA 0.351 4.671 4.320 0.000 0.000 0.208 95 K C 0.526 177.212 176.600 0.144 0.000 1.117 95 K CA 0.114 56.445 56.287 0.073 0.000 1.039 95 K CB -0.160 32.415 32.500 0.125 0.000 0.937 95 K HN 0.106 nan 8.250 nan 0.000 0.570 96 L N -0.293 120.996 121.223 0.110 0.000 2.701 96 L HA 0.459 4.799 4.340 0.000 0.000 0.238 96 L C 1.419 178.323 176.870 0.058 0.000 1.106 96 L CA 0.814 55.735 54.840 0.134 0.000 0.898 96 L CB 0.629 42.760 42.059 0.120 0.000 1.188 96 L HN 0.161 nan 8.230 nan 0.000 0.508 97 K N -0.530 119.877 120.400 0.012 0.000 2.410 97 K HA 0.343 4.663 4.320 0.000 0.000 0.204 97 K C -0.884 175.687 176.600 -0.047 0.000 1.268 97 K CA 0.459 56.739 56.287 -0.013 0.000 0.896 97 K CB -0.955 31.543 32.500 -0.005 0.000 1.401 97 K HN -0.039 nan 8.250 nan 0.000 0.479 98 P HA -0.117 nan 4.420 nan 0.000 0.215 98 P C 0.186 177.416 177.300 -0.117 0.000 1.157 98 P CA 0.817 63.876 63.100 -0.069 0.000 0.868 98 P CB 0.219 31.885 31.700 -0.056 0.000 0.788 99 L N 0.503 121.628 121.223 -0.163 0.000 2.865 99 L HA 0.313 4.653 4.340 0.000 0.000 0.233 99 L C 0.302 176.868 176.870 -0.506 0.000 1.320 99 L CA -0.218 54.425 54.840 -0.329 0.000 1.225 99 L CB -1.331 40.522 42.059 -0.343 0.000 1.542 99 L HN 0.016 nan 8.230 nan 0.000 0.432 100 G N 1.200 109.826 108.800 -0.291 0.000 2.908 100 G HA2 -0.270 3.690 3.960 0.000 0.000 0.321 100 G HA3 -0.270 3.690 3.960 0.000 0.000 0.321 100 G C 0.382 175.153 174.900 -0.215 0.000 0.284 100 G CA 0.384 45.367 45.100 -0.195 0.000 1.221 100 G HN 0.696 nan 8.290 nan 0.000 0.228 101 F N 1.300 121.246 119.950 -0.005 0.000 2.724 101 F HA 0.344 4.871 4.527 0.000 0.000 0.310 101 F C 0.840 176.633 175.800 -0.011 0.000 1.107 101 F CA -0.481 57.514 58.000 -0.008 0.000 1.218 101 F CB 0.817 39.814 39.000 -0.005 0.000 1.042 101 F HN 0.300 nan 8.300 nan 0.000 0.540 102 L N 1.437 122.750 121.223 0.150 0.000 2.454 102 L HA 0.526 4.866 4.340 0.000 0.000 0.258 102 L C -1.328 175.571 176.870 0.047 0.000 1.025 102 L CA 0.287 55.177 54.840 0.082 0.000 0.901 102 L CB 1.212 43.310 42.059 0.064 0.000 1.210 102 L HN -0.055 nan 8.230 nan 0.000 0.457 103 T N 1.878 116.456 114.554 0.041 0.000 3.559 103 T HA 0.092 4.442 4.350 0.000 0.000 0.391 103 T C 0.404 175.116 174.700 0.020 0.000 1.522 103 T CA -0.686 61.428 62.100 0.024 0.000 1.159 103 T CB 2.093 70.972 68.868 0.019 0.000 1.384 103 T HN 0.584 nan 8.240 nan 0.000 0.475 104 R N 1.463 121.970 120.500 0.012 0.000 2.341 104 R HA -0.076 4.264 4.340 0.000 0.000 0.213 104 R C -0.311 175.994 176.300 0.008 0.000 1.082 104 R CA 1.186 57.291 56.100 0.008 0.000 1.017 104 R CB -0.155 30.148 30.300 0.005 0.000 0.860 104 R HN 0.775 nan 8.270 nan 0.000 0.473 105 D N -1.494 118.913 120.400 0.011 0.000 4.044 105 D HA -0.178 4.462 4.640 0.000 0.000 0.242 105 D C 0.123 176.425 176.300 0.005 0.000 1.076 105 D CA 0.746 54.751 54.000 0.008 0.000 1.171 105 D CB -0.546 40.260 40.800 0.010 0.000 0.866 105 D HN 0.368 nan 8.370 nan 0.000 0.413 106 A N 4.098 126.920 122.820 0.004 0.000 2.277 106 A HA -0.089 4.231 4.320 0.000 0.000 0.208 106 A C 1.301 178.886 177.584 0.001 0.000 1.202 106 A CA 0.548 52.587 52.037 0.002 0.000 0.762 106 A CB -0.067 18.934 19.000 0.002 0.000 0.770 106 A HN 0.498 nan 8.150 nan 0.000 0.487 107 R N 0.583 121.083 120.500 0.001 0.000 3.152 107 R HA 0.217 4.557 4.340 0.000 0.000 0.209 107 R C -0.228 176.072 176.300 -0.001 0.000 1.649 107 R CA 0.098 56.198 56.100 -0.000 0.000 1.185 107 R CB -0.518 29.782 30.300 -0.000 0.000 1.258 107 R HN 0.372 nan 8.270 nan 0.000 0.656 108 V N -1.466 118.447 119.914 -0.001 0.000 2.732 108 V HA 0.406 4.526 4.120 0.000 0.000 0.310 108 V C 0.592 176.685 176.094 -0.002 0.000 1.053 108 V CA -1.232 61.068 62.300 -0.002 0.000 0.957 108 V CB 1.911 33.733 31.823 -0.001 0.000 1.018 108 V HN 0.072 nan 8.190 nan 0.000 0.452 109 V N 4.230 124.142 119.914 -0.002 0.000 2.458 109 V HA 0.078 4.198 4.120 0.000 0.000 0.287 109 V C 0.936 177.028 176.094 -0.004 0.000 1.009 109 V CA 0.382 62.681 62.300 -0.002 0.000 1.091 109 V CB -0.197 31.624 31.823 -0.002 0.000 0.960 109 V HN 1.187 nan 8.190 nan 0.000 0.476 110 E N 6.590 126.788 120.200 -0.003 0.000 2.371 110 E HA 0.259 4.609 4.350 0.000 0.000 0.257 110 E C 0.379 176.973 176.600 -0.009 0.000 1.134 110 E CA -0.880 55.516 56.400 -0.006 0.000 0.919 110 E CB 0.917 30.615 29.700 -0.003 0.000 1.025 110 E HN 0.585 nan 8.360 nan 0.000 0.438 111 R N 1.343 121.832 120.500 -0.017 0.000 2.590 111 R HA 0.000 4.340 4.340 0.000 0.000 0.274 111 R C -0.146 176.139 176.300 -0.026 0.000 1.061 111 R CA -0.331 55.752 56.100 -0.028 0.000 1.081 111 R CB 0.688 30.961 30.300 -0.045 0.000 0.984 111 R HN 0.484 nan 8.270 nan 0.000 0.448 112 K N 3.954 124.338 120.400 -0.027 0.000 2.316 112 K HA 0.083 4.403 4.320 0.000 0.000 0.289 112 K C -0.976 175.600 176.600 -0.040 0.000 1.070 112 K CA -0.217 56.061 56.287 -0.016 0.000 0.928 112 K CB 0.707 33.206 32.500 -0.002 0.000 1.039 112 K HN 0.360 nan 8.250 nan 0.000 0.480 113 K N 3.435 123.826 120.400 -0.014 0.000 2.118 113 K HA 0.167 4.487 4.320 0.000 0.000 0.264 113 K C -0.467 176.206 176.600 0.123 0.000 1.000 113 K CA -0.375 55.908 56.287 -0.006 0.000 0.929 113 K CB 0.354 32.901 32.500 0.078 0.000 1.021 113 K HN 0.439 nan 8.250 nan 0.000 0.463 114 Y N -0.819 119.462 120.300 -0.033 0.000 2.465 114 Y HA 0.331 4.881 4.550 0.000 0.000 0.331 114 Y C 1.164 177.024 175.900 -0.067 0.000 1.102 114 Y CA -0.502 57.571 58.100 -0.044 0.000 1.358 114 Y CB 0.240 38.679 38.460 -0.035 0.000 1.213 114 Y HN 0.743 nan 8.280 nan 0.000 0.525 115 G N 2.808 111.632 108.800 0.041 0.000 2.141 115 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 115 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 115 G C -0.295 174.532 174.900 -0.121 0.000 0.982 115 G CA -0.469 44.573 45.100 -0.097 0.000 0.662 115 G HN 0.515 nan 8.290 nan 0.000 0.527 116 K N 0.672 121.032 120.400 -0.066 0.000 2.646 116 K HA 0.342 4.662 4.320 0.000 0.000 0.210 116 K C 0.886 177.477 176.600 -0.016 0.000 1.020 116 K CA -0.911 55.347 56.287 -0.048 0.000 1.040 116 K CB 0.540 33.053 32.500 0.020 0.000 1.253 116 K HN 0.262 nan 8.250 nan 0.000 0.532 117 H N 1.446 120.530 119.070 0.024 0.000 2.450 117 H HA -0.185 4.371 4.556 0.000 0.000 0.291 117 H C -0.045 175.293 175.328 0.017 0.000 1.128 117 H CA 1.479 57.539 56.048 0.019 0.000 1.203 117 H CB 0.388 30.159 29.762 0.014 0.000 1.356 117 H HN 0.345 nan 8.280 nan 0.000 0.503 118 K N -1.736 118.741 120.400 0.129 0.000 3.365 118 K HA 0.408 4.728 4.320 0.000 0.000 0.187 118 K C 0.326 176.954 176.600 0.048 0.000 1.062 118 K CA 0.482 56.814 56.287 0.075 0.000 0.882 118 K CB 1.315 33.856 32.500 0.067 0.000 0.750 118 K HN 0.172 nan 8.250 nan 0.000 0.479 119 A N 0.330 123.174 122.820 0.039 0.000 3.930 119 A HA -0.296 4.024 4.320 0.000 0.000 0.267 119 A C 1.332 178.932 177.584 0.026 0.000 0.971 119 A CA 2.186 54.238 52.037 0.025 0.000 1.197 119 A CB -0.984 18.025 19.000 0.015 0.000 1.073 119 A HN 0.531 nan 8.150 nan 0.000 0.871 120 R N -2.917 117.602 120.500 0.032 0.000 2.834 120 R HA 0.109 4.449 4.340 0.000 0.000 0.129 120 R C 0.637 176.958 176.300 0.035 0.000 0.870 120 R CA 0.080 56.197 56.100 0.029 0.000 1.989 120 R CB 0.251 30.566 30.300 0.024 0.000 1.647 120 R HN 0.301 nan 8.270 nan 0.000 0.512 121 R N 2.457 122.987 120.500 0.049 0.000 2.357 121 R HA 0.246 4.586 4.340 0.000 0.000 0.330 121 R C -0.753 175.594 176.300 0.078 0.000 1.102 121 R CA 0.320 56.459 56.100 0.065 0.000 0.974 121 R CB 0.244 30.590 30.300 0.077 0.000 1.002 121 R HN 0.218 nan 8.270 nan 0.000 0.463 122 A N 7.252 130.103 122.820 0.051 0.000 2.386 122 A HA 0.386 4.706 4.320 0.000 0.000 0.246 122 A C -1.756 175.873 177.584 0.075 0.000 1.089 122 A CA -1.029 51.018 52.037 0.016 0.000 0.790 122 A CB -0.166 18.832 19.000 -0.004 0.000 1.042 122 A HN 0.633 nan 8.150 nan 0.000 0.497 123 P HA 0.014 nan 4.420 nan 0.000 0.291 123 P C 0.350 177.728 177.300 0.131 0.000 1.287 123 P CA -0.195 62.984 63.100 0.131 0.000 0.767 123 P CB 0.267 31.958 31.700 -0.015 0.000 1.290 124 Q N -0.928 118.956 119.800 0.141 0.000 1.369 124 Q HA 0.116 4.456 4.340 0.000 0.000 0.837 124 Q C -0.312 175.806 176.000 0.197 0.000 0.905 124 Q CA 0.584 56.469 55.803 0.138 0.000 0.819 124 Q CB -0.382 28.426 28.738 0.117 0.000 2.343 124 Q HN 0.582 nan 8.270 nan 0.000 0.188 125 Y N -1.328 118.987 120.300 0.024 0.000 2.098 125 Y HA -0.038 4.512 4.550 0.000 0.000 0.315 125 Y C -0.113 175.793 175.900 0.010 0.000 1.348 125 Y CA -0.351 57.757 58.100 0.013 0.000 1.554 125 Y CB -0.014 38.452 38.460 0.010 0.000 1.270 125 Y HN 0.387 nan 8.280 nan 0.000 0.394 126 S N 3.499 119.455 115.700 0.427 0.000 2.440 126 S HA 0.059 4.529 4.470 0.000 0.000 0.194 126 S C 0.864 175.571 174.600 0.179 0.000 0.952 126 S CA 0.553 58.879 58.200 0.211 0.000 0.898 126 S CB -0.004 63.275 63.200 0.130 0.000 0.875 126 S HN 0.656 nan 8.310 nan 0.000 0.581 127 K N 0.645 121.192 120.400 0.245 0.000 3.547 127 K HA -0.194 4.126 4.320 0.000 0.000 0.309 127 K C -0.008 176.632 176.600 0.067 0.000 1.324 127 K CA 0.769 57.156 56.287 0.166 0.000 0.988 127 K CB -0.719 31.816 32.500 0.058 0.000 1.261 127 K HN 0.524 nan 8.250 nan 0.000 0.444 128 R N 0.000 120.534 120.500 0.056 0.000 2.786 128 R HA 0.000 4.340 4.340 0.000 0.000 0.208 128 R CA 0.000 56.118 56.100 0.030 0.000 0.921 128 R CB 0.000 30.310 30.300 0.017 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535