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 2qbd_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.605 176.600 0.009 0.000 1.382 9 E CA 0.000 56.405 56.400 0.008 0.000 0.976 9 E CB 0.000 29.703 29.700 0.005 0.000 0.812 10 L N 2.101 123.328 121.223 0.007 0.000 2.264 10 L HA 0.459 4.798 4.340 -0.000 0.000 0.289 10 L C -0.533 176.343 176.870 0.010 0.000 1.044 10 L CA -0.313 54.532 54.840 0.008 0.000 0.807 10 L CB 1.339 43.401 42.059 0.004 0.000 1.192 10 L HN 0.240 nan 8.230 nan 0.000 0.425 11 Q N 3.704 123.512 119.800 0.014 0.000 2.368 11 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 11 Q C -0.979 175.031 176.000 0.018 0.000 0.980 11 Q CA -0.308 55.505 55.803 0.017 0.000 0.887 11 Q CB 1.702 30.453 28.738 0.022 0.000 1.221 11 Q HN 0.516 nan 8.270 nan 0.000 0.458 12 E N 2.512 122.721 120.200 0.015 0.000 2.166 12 E HA 0.387 4.736 4.350 -0.000 0.000 0.275 12 E C -1.080 175.531 176.600 0.019 0.000 0.941 12 E CA -0.610 55.800 56.400 0.017 0.000 0.784 12 E CB 1.497 31.204 29.700 0.011 0.000 1.115 12 E HN 0.088 nan 8.360 nan 0.000 0.399 13 K N 2.858 123.274 120.400 0.026 0.000 2.535 13 K HA 0.261 4.581 4.320 -0.000 0.000 0.250 13 K C -1.582 175.039 176.600 0.035 0.000 0.948 13 K CA -0.609 55.693 56.287 0.026 0.000 0.796 13 K CB 1.109 33.624 32.500 0.026 0.000 1.216 13 K HN 0.334 nan 8.250 nan 0.000 0.432 14 L N 7.915 129.156 121.223 0.030 0.000 2.302 14 L HA 0.251 4.591 4.340 -0.000 0.000 0.285 14 L C 0.574 177.468 176.870 0.041 0.000 1.090 14 L CA 0.147 55.010 54.840 0.039 0.000 0.866 14 L CB -0.200 41.876 42.059 0.028 0.000 1.244 14 L HN 0.918 nan 8.230 nan 0.000 0.435 15 I N 4.033 124.634 120.570 0.052 0.000 2.052 15 I HA -0.188 3.982 4.170 -0.000 0.000 0.235 15 I C 1.046 177.189 176.117 0.043 0.000 1.046 15 I CA 1.507 62.833 61.300 0.042 0.000 1.308 15 I CB -0.044 37.983 38.000 0.045 0.000 1.031 15 I HN 0.770 nan 8.210 nan 0.000 0.395 16 A N -0.817 122.040 122.820 0.062 0.000 2.586 16 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 16 A C -1.541 176.104 177.584 0.100 0.000 1.062 16 A CA -0.368 51.708 52.037 0.066 0.000 0.666 16 A CB 1.716 20.747 19.000 0.053 0.000 1.281 16 A HN -0.067 nan 8.150 nan 0.000 0.421 17 V N 1.342 121.319 119.914 0.104 0.000 2.733 17 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 17 V C -1.249 174.944 176.094 0.166 0.000 1.084 17 V CA -0.616 61.771 62.300 0.146 0.000 0.905 17 V CB 1.942 33.835 31.823 0.116 0.000 1.010 17 V HN 1.054 nan 8.190 nan 0.000 0.424 18 N N 4.325 123.144 118.700 0.199 0.000 2.432 18 N HA 0.602 5.342 4.740 -0.000 0.000 0.292 18 N C 0.546 176.185 175.510 0.216 0.000 1.193 18 N CA -0.846 52.309 53.050 0.176 0.000 0.878 18 N CB 1.626 40.192 38.487 0.132 0.000 1.252 18 N HN 0.690 nan 8.380 nan 0.000 0.520 19 R N 0.541 121.111 120.500 0.116 0.000 2.043 19 R HA 0.243 4.583 4.340 -0.000 0.000 0.221 19 R C -0.572 175.617 176.300 -0.186 0.000 1.196 19 R CA 0.571 56.600 56.100 -0.117 0.000 0.949 19 R CB -0.044 30.177 30.300 -0.132 0.000 0.838 19 R HN 0.356 nan 8.270 nan 0.000 0.446 20 V N -0.103 119.760 119.914 -0.086 0.000 3.547 20 V HA -0.214 3.906 4.120 -0.000 0.000 0.507 20 V C -0.742 175.293 176.094 -0.099 0.000 0.682 20 V CA 0.934 63.200 62.300 -0.058 0.000 2.059 20 V CB -0.636 31.177 31.823 -0.016 0.000 2.485 20 V HN 0.774 nan 8.190 nan 0.000 0.509 21 S N 3.752 119.414 115.700 -0.063 0.000 2.638 21 S HA 0.899 5.369 4.470 -0.000 0.000 0.274 21 S C -1.105 173.453 174.600 -0.070 0.000 1.157 21 S CA -0.060 58.094 58.200 -0.077 0.000 0.826 21 S CB 2.535 65.701 63.200 -0.057 0.000 1.139 21 S HN 1.430 nan 8.310 nan 0.000 0.474 22 K N 1.715 122.056 120.400 -0.099 0.000 2.687 22 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 22 K C -0.917 175.620 176.600 -0.105 0.000 0.994 22 K CA -0.321 55.915 56.287 -0.085 0.000 0.913 22 K CB 1.615 34.068 32.500 -0.079 0.000 1.202 22 K HN 0.778 nan 8.250 nan 0.000 0.460 23 T N 2.458 116.965 114.554 -0.078 0.000 2.884 23 T HA 0.434 4.784 4.350 -0.000 0.000 0.298 23 T C 0.007 174.666 174.700 -0.069 0.000 0.998 23 T CA -0.103 61.950 62.100 -0.078 0.000 1.124 23 T CB 0.529 69.366 68.868 -0.052 0.000 0.931 23 T HN 0.465 nan 8.240 nan 0.000 0.531 24 V N 2.648 122.517 119.914 -0.075 0.000 3.156 24 V HA 0.591 4.711 4.120 -0.000 0.000 0.310 24 V C 1.330 177.395 176.094 -0.049 0.000 1.234 24 V CA -0.621 61.643 62.300 -0.060 0.000 1.065 24 V CB 1.471 33.253 31.823 -0.069 0.000 1.088 24 V HN 0.897 nan 8.190 nan 0.000 0.451 25 K N 0.931 121.308 120.400 -0.038 0.000 2.107 25 K HA -0.097 4.223 4.320 -0.000 0.000 0.211 25 K C 1.769 178.351 176.600 -0.031 0.000 1.049 25 K CA 2.591 58.860 56.287 -0.030 0.000 0.927 25 K CB -1.306 31.180 32.500 -0.024 0.000 0.714 25 K HN 1.020 nan 8.250 nan 0.000 0.452 26 G N -0.095 108.682 108.800 -0.039 0.000 2.414 26 G HA2 0.221 4.181 3.960 -0.000 0.000 0.215 26 G HA3 0.221 4.181 3.960 -0.000 0.000 0.215 26 G C 0.806 175.682 174.900 -0.040 0.000 1.188 26 G CA 0.798 45.876 45.100 -0.037 0.000 0.783 26 G HN 0.728 nan 8.290 nan 0.000 0.537 27 G N -0.729 108.033 108.800 -0.063 0.000 2.586 27 G HA2 0.416 4.376 3.960 -0.000 0.000 0.105 27 G HA3 0.416 4.376 3.960 -0.000 0.000 0.105 27 G C -1.024 173.815 174.900 -0.102 0.000 1.129 27 G CA -0.273 44.789 45.100 -0.063 0.000 1.127 27 G HN 0.679 nan 8.290 nan 0.000 0.532 28 R N -0.269 120.152 120.500 -0.131 0.000 2.474 28 R HA 0.793 5.133 4.340 -0.000 0.000 0.295 28 R C -0.749 175.297 176.300 -0.423 0.000 0.980 28 R CA -0.683 55.306 56.100 -0.185 0.000 0.934 28 R CB 1.871 32.111 30.300 -0.099 0.000 1.101 28 R HN 0.303 nan 8.270 nan 0.000 0.469 29 I N 4.897 125.219 120.570 -0.413 0.000 2.371 29 I HA 0.244 4.414 4.170 -0.000 0.000 0.282 29 I C -0.352 175.467 176.117 -0.496 0.000 1.031 29 I CA -0.988 59.951 61.300 -0.602 0.000 1.180 29 I CB 0.526 38.331 38.000 -0.324 0.000 1.336 29 I HN 0.592 nan 8.210 nan 0.000 0.467 30 F N 4.418 124.314 119.950 -0.089 0.000 2.532 30 F HA 0.458 4.985 4.527 -0.000 0.000 0.323 30 F C 0.968 176.640 175.800 -0.214 0.000 1.234 30 F CA -0.014 57.881 58.000 -0.175 0.000 1.323 30 F CB -0.001 38.901 39.000 -0.163 0.000 1.183 30 F HN 0.389 nan 8.300 nan 0.000 0.589 31 S N -0.935 114.630 115.700 -0.224 0.000 2.660 31 S HA 0.704 5.173 4.470 -0.000 0.000 0.264 31 S C -2.118 172.087 174.600 -0.660 0.000 1.131 31 S CA -0.893 57.164 58.200 -0.237 0.000 0.846 31 S CB 0.429 63.569 63.200 -0.101 0.000 1.151 31 S HN 0.461 nan 8.310 nan 0.000 0.486 32 F N 0.774 120.753 119.950 0.048 0.000 2.641 32 F HA 0.585 5.112 4.527 -0.000 0.000 0.308 32 F C -0.215 175.590 175.800 0.009 0.000 1.105 32 F CA -0.338 57.684 58.000 0.038 0.000 0.964 32 F CB 2.394 41.412 39.000 0.030 0.000 1.294 32 F HN 0.565 nan 8.300 nan 0.000 0.442 33 T N -0.153 114.542 114.554 0.236 0.000 2.928 33 T HA 0.869 5.218 4.350 -0.000 0.000 0.296 33 T C -1.084 173.754 174.700 0.229 0.000 1.000 33 T CA -0.772 61.411 62.100 0.139 0.000 0.989 33 T CB 1.559 70.563 68.868 0.227 0.000 1.005 33 T HN 0.922 nan 8.240 nan 0.000 0.442 34 A N 3.335 126.250 122.820 0.158 0.000 2.318 34 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 34 A C -0.798 176.963 177.584 0.296 0.000 1.159 34 A CA -0.875 51.276 52.037 0.191 0.000 0.799 34 A CB 1.158 20.215 19.000 0.095 0.000 1.194 34 A HN 0.942 nan 8.150 nan 0.000 0.479 35 L N 3.372 124.766 121.223 0.285 0.000 2.272 35 L HA 0.768 5.107 4.340 -0.000 0.000 0.289 35 L C 0.332 177.307 176.870 0.175 0.000 1.032 35 L CA 0.571 55.578 54.840 0.279 0.000 0.810 35 L CB 1.355 43.511 42.059 0.161 0.000 1.205 35 L HN 0.892 nan 8.230 nan 0.000 0.422 36 T N 2.281 116.941 114.554 0.177 0.000 2.865 36 T HA 0.864 5.213 4.350 -0.000 0.000 0.294 36 T C -0.499 174.287 174.700 0.143 0.000 1.119 36 T CA -0.241 61.931 62.100 0.121 0.000 1.007 36 T CB 1.504 70.419 68.868 0.079 0.000 1.225 36 T HN 0.772 nan 8.240 nan 0.000 0.515 37 V N -1.822 118.155 119.914 0.105 0.000 3.102 37 V HA 0.974 5.093 4.120 -0.000 0.000 0.312 37 V C -1.227 174.907 176.094 0.065 0.000 1.135 37 V CA -1.055 61.313 62.300 0.114 0.000 1.022 37 V CB 1.744 33.630 31.823 0.104 0.000 1.056 37 V HN 0.946 nan 8.190 nan 0.000 0.436 38 V N 1.147 121.095 119.914 0.058 0.000 2.612 38 V HA 0.860 4.980 4.120 -0.000 0.000 0.301 38 V C 0.392 176.504 176.094 0.030 0.000 1.059 38 V CA 0.379 62.699 62.300 0.034 0.000 0.886 38 V CB 1.536 33.370 31.823 0.018 0.000 1.007 38 V HN 1.436 nan 8.190 nan 0.000 0.426 39 G N 1.966 110.780 108.800 0.024 0.000 2.542 39 G HA2 0.561 4.521 3.960 -0.000 0.000 0.311 39 G HA3 0.561 4.521 3.960 -0.000 0.000 0.311 39 G C 0.060 174.969 174.900 0.015 0.000 1.298 39 G CA -0.362 44.749 45.100 0.018 0.000 0.973 39 G HN 0.713 nan 8.290 nan 0.000 0.487 40 D N 0.230 120.636 120.400 0.010 0.000 2.336 40 D HA 0.130 4.769 4.640 -0.000 0.000 0.229 40 D C 1.646 177.954 176.300 0.014 0.000 1.061 40 D CA 0.562 54.568 54.000 0.009 0.000 0.875 40 D CB -0.067 40.736 40.800 0.005 0.000 0.904 40 D HN 1.134 nan 8.370 nan 0.000 0.525 41 G N 0.658 109.469 108.800 0.018 0.000 2.245 41 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.264 41 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.264 41 G C 0.934 175.845 174.900 0.018 0.000 0.985 41 G CA 0.608 45.728 45.100 0.034 0.000 0.625 41 G HN 0.535 nan 8.290 nan 0.000 0.536 42 N N 0.537 119.236 118.700 -0.002 0.000 2.476 42 N HA 0.269 5.009 4.740 -0.000 0.000 0.234 42 N C 1.806 177.291 175.510 -0.041 0.000 1.035 42 N CA 1.599 54.638 53.050 -0.019 0.000 1.194 42 N CB -0.168 38.314 38.487 -0.008 0.000 1.542 42 N HN 0.591 nan 8.380 nan 0.000 0.628 43 G N 0.381 109.163 108.800 -0.029 0.000 4.165 43 G HA2 0.342 4.302 3.960 -0.000 0.000 0.287 43 G HA3 0.342 4.302 3.960 -0.000 0.000 0.287 43 G C -0.449 174.438 174.900 -0.023 0.000 1.019 43 G CA -0.259 44.819 45.100 -0.035 0.000 0.806 43 G HN 0.169 nan 8.290 nan 0.000 0.447 44 R N 0.180 120.672 120.500 -0.014 0.000 2.534 44 R HA 0.659 4.999 4.340 -0.000 0.000 0.301 44 R C -0.763 175.539 176.300 0.004 0.000 0.961 44 R CA -0.510 55.588 56.100 -0.003 0.000 0.871 44 R CB 2.727 33.028 30.300 0.001 0.000 1.170 44 R HN 0.074 nan 8.270 nan 0.000 0.446 45 V N -0.456 119.466 119.914 0.013 0.000 3.126 45 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 45 V C 0.078 176.205 176.094 0.055 0.000 1.138 45 V CA -1.163 61.155 62.300 0.030 0.000 1.034 45 V CB 2.254 34.092 31.823 0.025 0.000 1.075 45 V HN 0.877 nan 8.190 nan 0.000 0.442 46 G N 1.403 110.254 108.800 0.085 0.000 1.985 46 G HA2 0.500 4.460 3.960 -0.000 0.000 0.303 46 G HA3 0.500 4.460 3.960 -0.000 0.000 0.303 46 G C -1.156 173.820 174.900 0.127 0.000 1.730 46 G CA -0.598 44.563 45.100 0.103 0.000 1.057 46 G HN 1.075 nan 8.290 nan 0.000 0.515 47 F N 1.917 121.863 119.950 -0.008 0.000 2.382 47 F HA 0.868 5.395 4.527 -0.000 0.000 0.331 47 F C 0.381 176.195 175.800 0.023 0.000 1.121 47 F CA -1.566 56.435 58.000 0.002 0.000 1.183 47 F CB 1.658 40.648 39.000 -0.016 0.000 1.207 47 F HN 0.524 nan 8.300 nan 0.000 0.555 48 G N 1.909 110.626 108.800 -0.140 0.000 2.591 48 G HA2 0.494 4.454 3.960 -0.000 0.000 0.306 48 G HA3 0.494 4.454 3.960 -0.000 0.000 0.306 48 G C -2.705 172.219 174.900 0.041 0.000 1.334 48 G CA -0.744 44.234 45.100 -0.203 0.000 0.981 48 G HN 0.857 nan 8.290 nan 0.000 0.491 49 Y N 1.162 121.380 120.300 -0.136 0.000 2.329 49 Y HA 0.688 5.238 4.550 -0.000 0.000 0.328 49 Y C 0.035 175.924 175.900 -0.017 0.000 0.992 49 Y CA -1.080 57.011 58.100 -0.015 0.000 1.151 49 Y CB 1.894 40.381 38.460 0.046 0.000 1.150 49 Y HN 0.823 nan 8.280 nan 0.000 0.450 50 G N 5.665 114.252 108.800 -0.354 0.000 2.612 50 G HA2 0.627 4.587 3.960 -0.000 0.000 0.298 50 G HA3 0.627 4.587 3.960 -0.000 0.000 0.298 50 G C -1.967 172.710 174.900 -0.371 0.000 1.336 50 G CA -1.265 43.628 45.100 -0.346 0.000 0.953 50 G HN 0.592 nan 8.290 nan 0.000 0.482 51 K N -0.516 119.723 120.400 -0.267 0.000 2.426 51 K HA 0.885 5.205 4.320 -0.000 0.000 0.251 51 K C -1.000 175.574 176.600 -0.044 0.000 0.941 51 K CA -0.978 55.221 56.287 -0.146 0.000 0.808 51 K CB 2.732 35.132 32.500 -0.168 0.000 1.265 51 K HN 1.081 nan 8.250 nan 0.000 0.432 52 A N 1.296 124.140 122.820 0.039 0.000 2.610 52 A HA 0.388 4.708 4.320 -0.000 0.000 0.291 52 A C 0.106 177.784 177.584 0.157 0.000 1.086 52 A CA -0.886 51.190 52.037 0.066 0.000 0.677 52 A CB 1.768 20.794 19.000 0.043 0.000 1.278 52 A HN 0.880 nan 8.150 nan 0.000 0.414 53 R N -0.257 120.328 120.500 0.140 0.000 2.241 53 R HA -0.055 4.285 4.340 -0.000 0.000 0.224 53 R C -0.140 176.354 176.300 0.323 0.000 1.101 53 R CA 1.459 57.684 56.100 0.208 0.000 0.995 53 R CB 0.106 30.496 30.300 0.151 0.000 0.870 53 R HN 0.760 nan 8.270 nan 0.000 0.463 54 E N -1.304 119.026 120.200 0.217 0.000 2.195 54 E HA 0.095 4.445 4.350 -0.000 0.000 0.271 54 E C 0.916 177.482 176.600 -0.057 0.000 0.923 54 E CA -0.564 55.892 56.400 0.093 0.000 0.790 54 E CB 2.251 31.959 29.700 0.013 0.000 1.155 54 E HN -0.170 nan 8.360 nan 0.000 0.402 55 V N 3.586 123.213 119.914 -0.477 0.000 2.287 55 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 55 V C -0.988 174.966 176.094 -0.233 0.000 1.053 55 V CA 1.785 63.713 62.300 -0.619 0.000 1.027 55 V CB -1.463 29.877 31.823 -0.807 0.000 0.646 55 V HN 0.718 nan 8.190 nan 0.000 0.447 56 P HA -0.106 nan 4.420 nan 0.000 0.214 56 P C 1.795 179.063 177.300 -0.054 0.000 1.162 56 P CA 2.125 65.169 63.100 -0.093 0.000 0.871 56 P CB -0.091 31.560 31.700 -0.082 0.000 0.783 57 A N 0.937 123.733 122.820 -0.040 0.000 1.927 57 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 57 A C 2.555 180.130 177.584 -0.016 0.000 1.185 57 A CA 2.843 54.869 52.037 -0.018 0.000 0.639 57 A CB -1.673 17.327 19.000 -0.001 0.000 0.820 57 A HN 0.281 nan 8.150 nan 0.000 0.451 58 A N -0.076 122.739 122.820 -0.008 0.000 1.877 58 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 58 A C 2.135 179.706 177.584 -0.022 0.000 1.186 58 A CA 1.556 53.587 52.037 -0.011 0.000 0.620 58 A CB -0.650 18.368 19.000 0.030 0.000 0.822 58 A HN 0.547 nan 8.150 nan 0.000 0.443 59 I N -0.945 119.616 120.570 -0.016 0.000 2.127 59 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 59 I C 2.779 178.888 176.117 -0.012 0.000 1.075 59 I CA 1.948 63.244 61.300 -0.007 0.000 1.334 59 I CB -0.564 37.429 38.000 -0.013 0.000 1.040 59 I HN 0.379 nan 8.210 nan 0.000 0.405 60 Q N 1.931 121.719 119.800 -0.019 0.000 2.112 60 Q HA -0.247 4.092 4.340 -0.000 0.000 0.206 60 Q C 2.068 178.055 176.000 -0.022 0.000 0.987 60 Q CA 2.278 58.070 55.803 -0.019 0.000 0.858 60 Q CB -0.239 28.487 28.738 -0.020 0.000 0.905 60 Q HN 0.620 nan 8.270 nan 0.000 0.420 61 K N -1.483 118.900 120.400 -0.028 0.000 2.296 61 K HA 0.111 4.431 4.320 -0.000 0.000 0.200 61 K C 1.868 178.441 176.600 -0.045 0.000 1.048 61 K CA 1.023 57.289 56.287 -0.036 0.000 0.966 61 K CB -0.176 32.299 32.500 -0.041 0.000 0.754 61 K HN 0.149 nan 8.250 nan 0.000 0.466 62 A N 1.680 124.476 122.820 -0.040 0.000 1.929 62 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 62 A C 2.214 179.784 177.584 -0.023 0.000 1.176 62 A CA 1.032 53.048 52.037 -0.034 0.000 0.628 62 A CB -0.343 18.655 19.000 -0.004 0.000 0.816 62 A HN 0.223 nan 8.150 nan 0.000 0.444 63 M N -0.485 119.107 119.600 -0.014 0.000 2.175 63 M HA -0.110 4.369 4.480 -0.000 0.000 0.264 63 M C 2.001 178.286 176.300 -0.025 0.000 1.063 63 M CA 1.860 57.153 55.300 -0.011 0.000 1.119 63 M CB -1.151 31.446 32.600 -0.005 0.000 1.377 63 M HN 0.624 nan 8.290 nan 0.000 0.415 64 E N 1.444 121.627 120.200 -0.029 0.000 2.038 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 64 E C 1.853 178.426 176.600 -0.045 0.000 1.000 64 E CA 1.873 58.253 56.400 -0.032 0.000 0.803 64 E CB -0.191 29.490 29.700 -0.031 0.000 0.750 64 E HN 0.395 nan 8.360 nan 0.000 0.448 65 K N -0.017 120.348 120.400 -0.059 0.000 2.063 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 65 K C 2.216 178.749 176.600 -0.110 0.000 1.048 65 K CA 1.168 57.404 56.287 -0.085 0.000 0.928 65 K CB -0.337 32.103 32.500 -0.101 0.000 0.713 65 K HN 0.264 nan 8.250 nan 0.000 0.442 66 A N 1.881 124.640 122.820 -0.103 0.000 1.865 66 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 66 A C 2.124 179.670 177.584 -0.063 0.000 1.191 66 A CA 1.527 53.502 52.037 -0.103 0.000 0.623 66 A CB -0.495 18.477 19.000 -0.046 0.000 0.826 66 A HN 0.251 nan 8.150 nan 0.000 0.444 67 R N -0.850 119.626 120.500 -0.040 0.000 2.091 67 R HA -0.055 4.285 4.340 -0.000 0.000 0.238 67 R C 0.266 176.547 176.300 -0.031 0.000 1.136 67 R CA 0.751 56.835 56.100 -0.026 0.000 0.959 67 R CB -0.306 29.982 30.300 -0.020 0.000 0.856 67 R HN 0.233 nan 8.270 nan 0.000 0.437 68 R N 2.672 123.147 120.500 -0.042 0.000 2.404 68 R HA 0.010 4.350 4.340 -0.000 0.000 0.315 68 R C -0.491 175.780 176.300 -0.047 0.000 1.032 68 R CA 0.101 56.177 56.100 -0.040 0.000 0.992 68 R CB -0.602 29.671 30.300 -0.044 0.000 0.959 68 R HN 0.299 nan 8.270 nan 0.000 0.428 69 N N 1.654 120.336 118.700 -0.030 0.000 2.407 69 N HA -0.180 4.560 4.740 -0.000 0.000 0.284 69 N C -0.472 175.026 175.510 -0.020 0.000 1.508 69 N CA 0.819 53.856 53.050 -0.023 0.000 0.779 69 N CB -0.405 38.065 38.487 -0.028 0.000 0.916 69 N HN 0.536 nan 8.380 nan 0.000 0.474 70 M N 0.751 120.350 119.600 -0.002 0.000 2.655 70 M HA 0.615 5.095 4.480 -0.000 0.000 0.271 70 M C 0.122 176.438 176.300 0.025 0.000 1.013 70 M CA -0.931 54.377 55.300 0.014 0.000 0.994 70 M CB 1.303 33.910 32.600 0.011 0.000 1.585 70 M HN 0.462 nan 8.290 nan 0.000 0.569 71 I N 0.494 121.082 120.570 0.030 0.000 2.608 71 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 71 I C -1.511 174.612 176.117 0.011 0.000 1.049 71 I CA -0.564 60.751 61.300 0.025 0.000 1.063 71 I CB 2.028 40.048 38.000 0.033 0.000 1.248 71 I HN 0.634 nan 8.210 nan 0.000 0.424 72 N N 5.708 124.412 118.700 0.005 0.000 2.707 72 N HA 0.338 5.078 4.740 -0.000 0.000 0.235 72 N C -1.021 174.484 175.510 -0.008 0.000 1.028 72 N CA -0.274 52.775 53.050 -0.002 0.000 0.906 72 N CB 1.400 39.887 38.487 -0.000 0.000 1.131 72 N HN 0.227 nan 8.380 nan 0.000 0.509 73 V N 0.987 120.890 119.914 -0.017 0.000 2.732 73 V HA 0.308 4.428 4.120 -0.000 0.000 0.297 73 V C 1.092 177.167 176.094 -0.032 0.000 1.060 73 V CA -0.665 61.617 62.300 -0.030 0.000 1.038 73 V CB 1.335 33.130 31.823 -0.045 0.000 1.003 73 V HN 0.640 nan 8.190 nan 0.000 0.481 74 A N 4.849 127.649 122.820 -0.032 0.000 2.728 74 A HA 0.267 4.587 4.320 -0.000 0.000 0.258 74 A C 0.569 178.128 177.584 -0.041 0.000 1.454 74 A CA -0.112 51.909 52.037 -0.026 0.000 1.146 74 A CB -0.920 18.073 19.000 -0.012 0.000 0.985 74 A HN 0.847 nan 8.150 nan 0.000 0.603 75 L N 1.192 122.382 121.223 -0.054 0.000 2.780 75 L HA -0.095 4.245 4.340 -0.000 0.000 0.275 75 L C 0.503 177.337 176.870 -0.061 0.000 1.153 75 L CA -0.132 54.664 54.840 -0.072 0.000 0.993 75 L CB -0.183 41.823 42.059 -0.088 0.000 1.319 75 L HN 0.616 nan 8.230 nan 0.000 0.479 76 N N 5.694 124.360 118.700 -0.056 0.000 2.405 76 N HA 0.046 4.786 4.740 -0.000 0.000 0.260 76 N C 0.693 176.176 175.510 -0.046 0.000 1.152 76 N CA 0.303 53.330 53.050 -0.038 0.000 0.948 76 N CB 0.385 38.857 38.487 -0.024 0.000 1.111 76 N HN 0.790 nan 8.380 nan 0.000 0.485 77 N N 2.840 121.517 118.700 -0.039 0.000 2.065 77 N HA -0.274 4.466 4.740 -0.000 0.000 0.169 77 N C 0.481 175.946 175.510 -0.076 0.000 0.608 77 N CA 2.373 55.402 53.050 -0.036 0.000 1.363 77 N CB -1.498 36.979 38.487 -0.017 0.000 1.390 77 N HN 0.645 nan 8.380 nan 0.000 0.417 78 G N -0.240 108.512 108.800 -0.080 0.000 3.274 78 G HA2 0.314 4.274 3.960 -0.000 0.000 0.250 78 G HA3 0.314 4.274 3.960 -0.000 0.000 0.250 78 G C 0.329 175.138 174.900 -0.151 0.000 1.024 78 G CA 1.106 46.102 45.100 -0.173 0.000 0.840 78 G HN 0.743 nan 8.290 nan 0.000 0.522 79 T N 0.035 114.533 114.554 -0.092 0.000 2.807 79 T HA 0.651 5.001 4.350 -0.000 0.000 0.277 79 T C -0.104 174.540 174.700 -0.093 0.000 1.006 79 T CA -0.620 61.432 62.100 -0.081 0.000 1.006 79 T CB 0.795 69.635 68.868 -0.048 0.000 1.274 79 T HN -0.018 nan 8.240 nan 0.000 0.569 80 L N 1.796 122.958 121.223 -0.102 0.000 2.466 80 L HA 0.396 4.736 4.340 -0.000 0.000 0.257 80 L C 1.681 178.491 176.870 -0.099 0.000 1.189 80 L CA -0.465 54.297 54.840 -0.130 0.000 0.813 80 L CB 0.291 42.242 42.059 -0.181 0.000 1.118 80 L HN 0.719 nan 8.230 nan 0.000 0.471 81 Q N -0.155 119.576 119.800 -0.115 0.000 2.137 81 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 81 Q C -0.163 175.871 176.000 0.057 0.000 0.960 81 Q CA 1.162 56.953 55.803 -0.020 0.000 0.847 81 Q CB 0.339 29.096 28.738 0.031 0.000 0.915 81 Q HN 0.685 nan 8.270 nan 0.000 0.448 82 H N -3.821 115.222 119.070 -0.046 0.000 3.003 82 H HA 0.306 4.862 4.556 -0.000 0.000 0.327 82 H C -2.972 172.311 175.328 -0.076 0.000 1.353 82 H CA -2.276 53.747 56.048 -0.041 0.000 1.142 82 H CB 0.739 30.490 29.762 -0.019 0.000 1.864 82 H HN -0.187 nan 8.280 nan 0.000 0.529 83 P HA 0.040 nan 4.420 nan 0.000 0.264 83 P C 0.399 177.662 177.300 -0.061 0.000 1.236 83 P CA 0.085 63.112 63.100 -0.121 0.000 0.811 83 P CB 0.558 32.273 31.700 0.026 0.000 0.840 84 V N 1.271 121.035 119.914 -0.249 0.000 3.211 84 V HA 0.608 4.728 4.120 -0.000 0.000 0.319 84 V C 0.160 176.196 176.094 -0.097 0.000 1.096 84 V CA -0.959 61.267 62.300 -0.123 0.000 1.029 84 V CB 1.626 33.332 31.823 -0.195 0.000 1.137 84 V HN 0.347 nan 8.190 nan 0.000 0.453 85 K N 0.751 121.172 120.400 0.034 0.000 2.756 85 K HA 0.537 4.857 4.320 -0.000 0.000 0.218 85 K C 0.034 176.680 176.600 0.077 0.000 1.057 85 K CA -0.026 56.330 56.287 0.115 0.000 1.056 85 K CB 0.678 33.333 32.500 0.259 0.000 1.235 85 K HN 1.209 nan 8.250 nan 0.000 0.547 86 G N 0.927 109.744 108.800 0.027 0.000 2.616 86 G HA2 0.536 4.496 3.960 -0.000 0.000 0.268 86 G HA3 0.536 4.496 3.960 -0.000 0.000 0.268 86 G C -0.999 173.932 174.900 0.051 0.000 1.213 86 G CA -0.331 44.784 45.100 0.024 0.000 0.926 86 G HN 0.387 nan 8.290 nan 0.000 0.523 87 V N -0.474 119.473 119.914 0.055 0.000 3.174 87 V HA 0.627 4.747 4.120 -0.000 0.000 0.280 87 V C -1.955 174.206 176.094 0.112 0.000 1.554 87 V CA -0.857 61.487 62.300 0.073 0.000 1.016 87 V CB 2.091 33.955 31.823 0.067 0.000 1.197 87 V HN 1.270 nan 8.190 nan 0.000 0.453 88 H N 3.332 122.393 119.070 -0.015 0.000 3.151 88 H HA 0.463 5.019 4.556 -0.000 0.000 0.333 88 H C -0.055 175.262 175.328 -0.020 0.000 1.093 88 H CA 0.857 56.892 56.048 -0.023 0.000 1.342 88 H CB 2.188 31.920 29.762 -0.050 0.000 1.983 88 H HN 1.130 nan 8.280 nan 0.000 0.503 89 T N 2.725 117.092 114.554 -0.311 0.000 14.101 89 T HA -0.247 4.103 4.350 -0.000 0.000 0.419 89 T C 1.109 175.785 174.700 -0.040 0.000 1.441 89 T CA 1.734 63.758 62.100 -0.127 0.000 2.334 89 T CB -1.514 67.387 68.868 0.055 0.000 2.762 89 T HN 0.855 nan 8.240 nan 0.000 0.292 90 G N 0.689 109.493 108.800 0.007 0.000 3.605 90 G HA2 0.459 4.419 3.960 -0.000 0.000 0.277 90 G HA3 0.459 4.419 3.960 -0.000 0.000 0.277 90 G C -0.050 174.873 174.900 0.038 0.000 1.093 90 G CA 0.911 46.020 45.100 0.015 0.000 0.821 90 G HN 0.737 nan 8.290 nan 0.000 0.532 91 S N 0.431 116.161 115.700 0.051 0.000 2.448 91 S HA 0.534 5.004 4.470 -0.000 0.000 0.320 91 S C -0.009 174.639 174.600 0.080 0.000 1.071 91 S CA -0.724 57.513 58.200 0.062 0.000 1.113 91 S CB 0.525 63.749 63.200 0.040 0.000 0.972 91 S HN 0.350 nan 8.310 nan 0.000 0.465 92 R N 3.240 123.816 120.500 0.127 0.000 2.265 92 R HA 0.579 4.919 4.340 -0.000 0.000 0.328 92 R C -1.235 175.170 176.300 0.176 0.000 0.969 92 R CA -0.503 55.700 56.100 0.172 0.000 0.832 92 R CB 1.621 32.057 30.300 0.226 0.000 1.139 92 R HN 0.372 nan 8.270 nan 0.000 0.457 93 V N 4.776 124.747 119.914 0.096 0.000 2.540 93 V HA 0.388 4.508 4.120 -0.000 0.000 0.302 93 V C -0.960 175.179 176.094 0.075 0.000 1.035 93 V CA -0.780 61.523 62.300 0.006 0.000 0.873 93 V CB 1.719 33.514 31.823 -0.047 0.000 0.992 93 V HN 0.582 nan 8.190 nan 0.000 0.428 94 F N 6.122 125.995 119.950 -0.130 0.000 2.427 94 F HA 0.777 5.304 4.527 -0.000 0.000 0.348 94 F C -0.384 175.367 175.800 -0.082 0.000 1.125 94 F CA -0.551 57.416 58.000 -0.056 0.000 0.989 94 F CB 1.459 40.467 39.000 0.014 0.000 1.165 94 F HN 0.452 nan 8.300 nan 0.000 0.442 95 M N 5.343 124.499 119.600 -0.740 0.000 2.537 95 M HA 0.435 4.915 4.480 -0.000 0.000 0.324 95 M C -1.114 174.647 176.300 -0.898 0.000 1.187 95 M CA -0.272 54.640 55.300 -0.646 0.000 0.993 95 M CB 1.822 34.208 32.600 -0.357 0.000 1.666 95 M HN 0.725 nan 8.290 nan 0.000 0.461 96 Q N 4.306 123.782 119.800 -0.541 0.000 2.295 96 Q HA 0.487 4.827 4.340 -0.000 0.000 0.268 96 Q C -2.808 173.095 176.000 -0.162 0.000 1.010 96 Q CA -1.819 53.776 55.803 -0.347 0.000 0.856 96 Q CB 2.598 31.199 28.738 -0.229 0.000 1.349 96 Q HN 0.295 nan 8.270 nan 0.000 0.412 97 P HA 0.140 nan 4.420 nan 0.000 0.271 97 P C -1.108 176.175 177.300 -0.029 0.000 1.220 97 P CA 0.286 63.346 63.100 -0.066 0.000 0.768 97 P CB 1.249 32.920 31.700 -0.049 0.000 0.848 98 A N 3.106 125.912 122.820 -0.022 0.000 2.284 98 A HA 0.596 4.916 4.320 -0.000 0.000 0.317 98 A C 0.434 178.020 177.584 0.003 0.000 1.120 98 A CA -0.551 51.484 52.037 -0.003 0.000 0.900 98 A CB 0.636 19.636 19.000 -0.000 0.000 1.319 98 A HN 0.518 nan 8.150 nan 0.000 0.494 99 S N -1.055 114.650 115.700 0.010 0.000 2.655 99 S HA 0.270 4.740 4.470 -0.000 0.000 0.265 99 S C 0.136 174.745 174.600 0.015 0.000 1.240 99 S CA -0.393 57.814 58.200 0.012 0.000 0.986 99 S CB 0.224 63.431 63.200 0.013 0.000 0.985 99 S HN 0.599 nan 8.310 nan 0.000 0.562 100 E N -0.200 120.010 120.200 0.017 0.000 2.392 100 E HA 0.335 4.685 4.350 -0.000 0.000 0.264 100 E C 1.165 177.776 176.600 0.018 0.000 1.024 100 E CA 0.825 57.238 56.400 0.022 0.000 0.903 100 E CB 0.349 30.061 29.700 0.020 0.000 0.963 100 E HN 0.968 nan 8.360 nan 0.000 0.432 101 G N 2.607 111.420 108.800 0.021 0.000 2.284 101 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.261 101 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.261 101 G C 1.189 176.096 174.900 0.012 0.000 0.997 101 G CA 0.778 45.886 45.100 0.012 0.000 0.621 101 G HN 0.601 nan 8.290 nan 0.000 0.534 102 T N 1.073 115.636 114.554 0.015 0.000 2.869 102 T HA 0.294 4.644 4.350 -0.000 0.000 0.270 102 T C 2.042 176.750 174.700 0.013 0.000 1.082 102 T CA 2.144 64.252 62.100 0.013 0.000 1.123 102 T CB -0.604 68.272 68.868 0.013 0.000 0.856 102 T HN 2.321 nan 8.240 nan 0.000 0.499 103 G N 0.767 109.578 108.800 0.018 0.000 2.796 103 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.571 103 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.571 103 G C -0.513 174.398 174.900 0.019 0.000 1.370 103 G CA -0.346 44.765 45.100 0.018 0.000 0.856 103 G HN 0.592 nan 8.290 nan 0.000 0.538 104 I N 0.648 121.229 120.570 0.018 0.000 2.337 104 I HA 0.590 4.759 4.170 -0.000 0.000 0.285 104 I C 0.147 176.263 176.117 -0.001 0.000 1.041 104 I CA -1.146 60.160 61.300 0.010 0.000 1.199 104 I CB 0.062 38.073 38.000 0.019 0.000 1.370 104 I HN 0.416 nan 8.210 nan 0.000 0.470 105 I N 8.508 129.074 120.570 -0.007 0.000 2.310 105 I HA 0.593 4.763 4.170 -0.000 0.000 0.287 105 I C 0.143 176.249 176.117 -0.019 0.000 1.073 105 I CA -0.016 61.280 61.300 -0.008 0.000 1.216 105 I CB 0.641 38.641 38.000 -0.000 0.000 1.415 105 I HN 0.639 nan 8.210 nan 0.000 0.480 106 A N 4.315 127.122 122.820 -0.022 0.000 2.602 106 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 106 A C -0.009 177.556 177.584 -0.031 0.000 1.114 106 A CA -0.395 51.621 52.037 -0.036 0.000 0.683 106 A CB 0.803 19.776 19.000 -0.046 0.000 1.281 106 A HN 0.602 nan 8.150 nan 0.000 0.416 107 G N -0.339 108.437 108.800 -0.040 0.000 2.468 107 G HA2 0.445 4.405 3.960 -0.000 0.000 0.264 107 G HA3 0.445 4.405 3.960 -0.000 0.000 0.264 107 G C 1.079 175.964 174.900 -0.025 0.000 1.460 107 G CA 0.407 45.488 45.100 -0.031 0.000 1.060 107 G HN 1.484 nan 8.290 nan 0.000 0.543 108 G N -0.041 108.747 108.800 -0.021 0.000 2.879 108 G HA2 0.106 4.066 3.960 -0.000 0.000 0.200 108 G HA3 0.106 4.066 3.960 -0.000 0.000 0.200 108 G C 2.036 176.924 174.900 -0.021 0.000 1.437 108 G CA 2.226 47.316 45.100 -0.015 0.000 0.835 108 G HN 1.152 nan 8.290 nan 0.000 0.640 109 A N -0.635 122.169 122.820 -0.027 0.000 2.032 109 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 109 A C 2.454 180.009 177.584 -0.049 0.000 1.165 109 A CA 2.174 54.189 52.037 -0.036 0.000 0.645 109 A CB -0.411 18.557 19.000 -0.054 0.000 0.807 109 A HN 0.394 nan 8.150 nan 0.000 0.453 110 M N -0.273 119.295 119.600 -0.053 0.000 2.082 110 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 110 M C 2.416 178.685 176.300 -0.051 0.000 1.069 110 M CA 2.439 57.702 55.300 -0.063 0.000 1.102 110 M CB -0.876 31.684 32.600 -0.065 0.000 1.336 110 M HN 0.766 nan 8.290 nan 0.000 0.404 111 R N 0.088 120.566 120.500 -0.035 0.000 2.055 111 R HA 0.109 4.449 4.340 -0.000 0.000 0.226 111 R C 2.249 178.541 176.300 -0.014 0.000 1.135 111 R CA 1.323 57.410 56.100 -0.023 0.000 0.959 111 R CB -1.142 29.149 30.300 -0.014 0.000 0.854 111 R HN 0.182 nan 8.270 nan 0.000 0.431 112 A N 1.996 124.810 122.820 -0.009 0.000 1.954 112 A HA -0.252 4.068 4.320 -0.000 0.000 0.222 112 A C 2.513 180.100 177.584 0.004 0.000 1.199 112 A CA 2.778 54.816 52.037 0.002 0.000 0.657 112 A CB -1.079 17.925 19.000 0.006 0.000 0.823 112 A HN 0.420 nan 8.150 nan 0.000 0.463 113 V N -2.311 117.598 119.914 -0.009 0.000 2.323 113 V HA -0.135 3.985 4.120 -0.000 0.000 0.244 113 V C 2.302 178.388 176.094 -0.014 0.000 1.041 113 V CA 1.808 64.103 62.300 -0.009 0.000 1.025 113 V CB -1.003 30.799 31.823 -0.035 0.000 0.656 113 V HN 0.464 nan 8.190 nan 0.000 0.451 114 L N 0.367 121.573 121.223 -0.028 0.000 2.046 114 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 114 L C 2.888 179.752 176.870 -0.011 0.000 1.077 114 L CA 2.334 57.154 54.840 -0.034 0.000 0.747 114 L CB -0.807 41.225 42.059 -0.045 0.000 0.896 114 L HN 0.507 nan 8.230 nan 0.000 0.432 115 E N 0.635 120.842 120.200 0.011 0.000 2.049 115 E HA -0.250 4.100 4.350 -0.000 0.000 0.198 115 E C 2.094 178.724 176.600 0.050 0.000 1.007 115 E CA 2.408 58.834 56.400 0.044 0.000 0.809 115 E CB 0.008 29.729 29.700 0.034 0.000 0.749 115 E HN 0.411 nan 8.360 nan 0.000 0.450 116 V N -1.803 118.128 119.914 0.029 0.000 2.871 116 V HA 0.139 4.259 4.120 -0.000 0.000 0.256 116 V C 2.163 178.265 176.094 0.015 0.000 1.082 116 V CA 1.256 63.574 62.300 0.029 0.000 1.105 116 V CB -0.345 31.493 31.823 0.026 0.000 0.713 116 V HN 0.329 nan 8.190 nan 0.000 0.473 117 A N 0.490 123.307 122.820 -0.004 0.000 2.121 117 A HA 0.358 4.678 4.320 -0.000 0.000 0.218 117 A C 2.237 179.788 177.584 -0.055 0.000 1.154 117 A CA 1.626 53.648 52.037 -0.026 0.000 0.679 117 A CB -0.790 18.186 19.000 -0.040 0.000 0.795 117 A HN 1.670 nan 8.150 nan 0.000 0.458 118 G N -2.322 106.440 108.800 -0.064 0.000 2.218 118 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 118 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 118 G C 0.195 174.824 174.900 -0.452 0.000 0.994 118 G CA -0.108 44.896 45.100 -0.161 0.000 0.637 118 G HN 1.035 nan 8.290 nan 0.000 0.505 119 V N 1.629 121.387 119.914 -0.260 0.000 2.521 119 V HA 0.464 4.584 4.120 -0.000 0.000 0.286 119 V C 1.344 177.348 176.094 -0.149 0.000 1.034 119 V CA 0.305 62.453 62.300 -0.252 0.000 1.045 119 V CB 0.881 32.630 31.823 -0.123 0.000 0.974 119 V HN 0.325 nan 8.190 nan 0.000 0.480 120 H N 2.031 121.086 119.070 -0.025 0.000 2.594 120 H HA 0.286 4.842 4.556 -0.000 0.000 0.274 120 H C 0.056 175.370 175.328 -0.022 0.000 0.982 120 H CA 0.071 56.107 56.048 -0.021 0.000 1.228 120 H CB 0.527 30.279 29.762 -0.016 0.000 1.447 120 H HN 0.552 nan 8.280 nan 0.000 0.485 121 N N 1.515 120.262 118.700 0.077 0.000 2.573 121 N HA 0.378 5.118 4.740 -0.000 0.000 0.262 121 N C -0.889 174.617 175.510 -0.007 0.000 1.029 121 N CA -0.169 52.901 53.050 0.034 0.000 0.882 121 N CB 2.754 41.263 38.487 0.036 0.000 1.204 121 N HN -0.006 nan 8.380 nan 0.000 0.519 122 V N -0.917 118.987 119.914 -0.017 0.000 3.000 122 V HA 0.637 4.757 4.120 -0.000 0.000 0.300 122 V C -1.315 174.757 176.094 -0.036 0.000 1.251 122 V CA -1.254 61.020 62.300 -0.043 0.000 0.972 122 V CB 1.785 33.562 31.823 -0.076 0.000 1.065 122 V HN 0.226 nan 8.190 nan 0.000 0.431 123 L N 1.393 122.593 121.223 -0.038 0.000 2.384 123 L HA 1.053 5.393 4.340 -0.000 0.000 0.261 123 L C 0.120 176.978 176.870 -0.019 0.000 1.024 123 L CA -0.933 53.899 54.840 -0.014 0.000 0.899 123 L CB 0.525 42.595 42.059 0.018 0.000 1.243 123 L HN 1.077 nan 8.230 nan 0.000 0.449 124 A N 1.946 124.737 122.820 -0.049 0.000 2.330 124 A HA 0.972 5.292 4.320 -0.000 0.000 0.329 124 A C -0.538 177.024 177.584 -0.037 0.000 1.135 124 A CA -0.660 51.338 52.037 -0.064 0.000 0.817 124 A CB 1.786 20.696 19.000 -0.150 0.000 1.269 124 A HN 0.522 nan 8.150 nan 0.000 0.469 125 K N 0.253 120.626 120.400 -0.045 0.000 2.378 125 K HA 0.724 5.044 4.320 -0.000 0.000 0.252 125 K C -1.052 175.276 176.600 -0.454 0.000 0.931 125 K CA 0.000 56.163 56.287 -0.208 0.000 0.794 125 K CB 1.785 34.159 32.500 -0.211 0.000 1.181 125 K HN 1.035 nan 8.250 nan 0.000 0.425 126 A N 5.075 127.672 122.820 -0.372 0.000 2.273 126 A HA 0.660 4.980 4.320 -0.000 0.000 0.315 126 A C -1.499 175.956 177.584 -0.215 0.000 1.256 126 A CA -0.658 51.192 52.037 -0.313 0.000 0.851 126 A CB -0.117 18.803 19.000 -0.133 0.000 1.172 126 A HN 0.724 nan 8.150 nan 0.000 0.508 127 Y N 0.173 120.491 120.300 0.029 0.000 2.524 127 Y HA 0.797 5.347 4.550 -0.000 0.000 0.347 127 Y C 0.823 176.730 175.900 0.012 0.000 1.005 127 Y CA -0.818 57.292 58.100 0.017 0.000 1.025 127 Y CB 1.603 40.070 38.460 0.012 0.000 1.275 127 Y HN 1.310 nan 8.280 nan 0.000 0.460 128 G N 1.042 109.965 108.800 0.204 0.000 2.472 128 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 128 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 128 G C -0.566 174.377 174.900 0.071 0.000 2.125 128 G CA -0.054 45.111 45.100 0.109 0.000 1.637 128 G HN 0.936 nan 8.290 nan 0.000 0.548 129 S N 1.089 116.827 115.700 0.064 0.000 2.733 129 S HA 0.541 5.011 4.470 -0.000 0.000 0.307 129 S C 1.111 175.728 174.600 0.029 0.000 1.127 129 S CA 1.005 59.228 58.200 0.039 0.000 1.097 129 S CB 1.094 64.312 63.200 0.030 0.000 1.003 129 S HN 1.448 nan 8.310 nan 0.000 0.477 130 T N 1.592 116.160 114.554 0.024 0.000 3.163 130 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 130 T C 0.577 175.276 174.700 -0.003 0.000 1.156 130 T CA 0.035 62.141 62.100 0.010 0.000 1.072 130 T CB -0.835 68.041 68.868 0.014 0.000 0.937 130 T HN 0.627 nan 8.240 nan 0.000 0.528 131 N N 3.346 122.044 118.700 -0.002 0.000 2.365 131 N HA 0.051 4.791 4.740 -0.000 0.000 0.265 131 N C -0.830 174.659 175.510 -0.036 0.000 1.288 131 N CA -1.232 51.810 53.050 -0.014 0.000 0.869 131 N CB 0.898 39.379 38.487 -0.011 0.000 1.071 131 N HN 0.066 nan 8.380 nan 0.000 0.480 132 P HA -0.231 nan 4.420 nan 0.000 0.214 132 P C 1.355 178.594 177.300 -0.103 0.000 1.163 132 P CA 1.495 64.561 63.100 -0.056 0.000 0.889 132 P CB 0.109 31.791 31.700 -0.029 0.000 0.790 133 I N 0.005 120.502 120.570 -0.123 0.000 2.145 133 I HA -0.278 3.891 4.170 -0.000 0.000 0.244 133 I C 2.147 178.134 176.117 -0.217 0.000 1.075 133 I CA 1.751 62.933 61.300 -0.198 0.000 1.332 133 I CB -0.691 37.160 38.000 -0.248 0.000 1.033 133 I HN -0.011 nan 8.210 nan 0.000 0.410 134 N N -0.169 118.449 118.700 -0.137 0.000 2.415 134 N HA -0.020 4.720 4.740 -0.000 0.000 0.176 134 N C 1.836 177.269 175.510 -0.128 0.000 1.042 134 N CA 0.663 53.650 53.050 -0.106 0.000 0.902 134 N CB -0.033 38.476 38.487 0.036 0.000 0.986 134 N HN 0.163 nan 8.380 nan 0.000 0.447 135 V N 0.871 120.716 119.914 -0.116 0.000 2.261 135 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 135 V C 2.392 178.383 176.094 -0.173 0.000 1.047 135 V CA 1.287 63.523 62.300 -0.107 0.000 1.015 135 V CB -0.547 31.229 31.823 -0.080 0.000 0.642 135 V HN 0.113 nan 8.190 nan 0.000 0.446 136 V N 0.188 119.961 119.914 -0.234 0.000 2.287 136 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 136 V C 2.586 178.388 176.094 -0.486 0.000 1.053 136 V CA 2.743 64.853 62.300 -0.316 0.000 1.027 136 V CB -0.560 31.066 31.823 -0.329 0.000 0.646 136 V HN 0.527 nan 8.190 nan 0.000 0.447 137 R N -0.541 119.544 120.500 -0.691 0.000 2.120 137 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 137 R C 2.217 178.286 176.300 -0.385 0.000 1.123 137 R CA 1.599 57.239 56.100 -0.767 0.000 0.975 137 R CB -0.466 29.294 30.300 -0.900 0.000 0.866 137 R HN 0.662 nan 8.270 nan 0.000 0.446 138 A N -0.380 122.296 122.820 -0.241 0.000 1.874 138 A HA -0.072 4.247 4.320 -0.000 0.000 0.214 138 A C 2.096 179.622 177.584 -0.097 0.000 1.189 138 A CA 1.675 53.662 52.037 -0.083 0.000 0.615 138 A CB -0.710 18.278 19.000 -0.020 0.000 0.830 138 A HN 0.371 nan 8.150 nan 0.000 0.443 139 T N 0.767 115.242 114.554 -0.132 0.000 2.665 139 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 139 T C 1.808 176.440 174.700 -0.112 0.000 1.035 139 T CA 1.733 63.762 62.100 -0.118 0.000 1.151 139 T CB -0.503 68.290 68.868 -0.125 0.000 0.862 139 T HN 0.403 nan 8.240 nan 0.000 0.438 140 I N 1.400 121.888 120.570 -0.136 0.000 2.127 140 I HA -0.216 3.954 4.170 -0.000 0.000 0.241 140 I C 2.715 178.793 176.117 -0.064 0.000 1.075 140 I CA 1.616 62.860 61.300 -0.094 0.000 1.334 140 I CB -0.470 37.471 38.000 -0.098 0.000 1.040 140 I HN 0.346 nan 8.210 nan 0.000 0.405 141 D N 1.061 121.423 120.400 -0.063 0.000 2.158 141 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 141 D C 2.055 178.340 176.300 -0.025 0.000 0.995 141 D CA 1.821 55.808 54.000 -0.022 0.000 0.846 141 D CB -0.064 40.739 40.800 0.006 0.000 0.941 141 D HN 0.405 nan 8.370 nan 0.000 0.456 142 G N 1.183 109.956 108.800 -0.045 0.000 2.453 142 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 142 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 142 G C 2.051 176.899 174.900 -0.086 0.000 1.201 142 G CA 0.622 45.685 45.100 -0.060 0.000 0.784 142 G HN 0.332 nan 8.290 nan 0.000 0.545 143 L N 0.180 121.346 121.223 -0.095 0.000 2.081 143 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 143 L C 2.773 179.597 176.870 -0.075 0.000 1.080 143 L CA 1.604 56.383 54.840 -0.102 0.000 0.754 143 L CB -0.337 41.671 42.059 -0.085 0.000 0.893 143 L HN 0.334 nan 8.230 nan 0.000 0.433 144 E N -0.130 120.042 120.200 -0.045 0.000 2.150 144 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 144 E C 1.961 178.554 176.600 -0.011 0.000 0.985 144 E CA 0.828 57.216 56.400 -0.021 0.000 0.814 144 E CB 0.171 29.869 29.700 -0.003 0.000 0.752 144 E HN 0.463 nan 8.360 nan 0.000 0.466 145 N N 0.825 119.517 118.700 -0.014 0.000 2.106 145 N HA -0.099 4.641 4.740 -0.000 0.000 0.188 145 N C 0.905 176.434 175.510 0.032 0.000 1.029 145 N CA 0.944 54.003 53.050 0.016 0.000 0.848 145 N CB -0.399 38.104 38.487 0.027 0.000 1.007 145 N HN 0.330 nan 8.380 nan 0.000 0.423 146 M N 2.104 121.670 119.600 -0.057 0.000 2.261 146 M HA 0.031 4.511 4.480 -0.000 0.000 0.350 146 M C -1.019 175.311 176.300 0.050 0.000 1.343 146 M CA 0.207 55.444 55.300 -0.106 0.000 1.003 146 M CB -0.142 32.200 32.600 -0.431 0.000 1.848 146 M HN -0.012 nan 8.290 nan 0.000 0.456 147 N N 2.179 121.001 118.700 0.203 0.000 2.284 147 N HA 0.479 5.219 4.740 -0.000 0.000 0.300 147 N C -0.940 174.635 175.510 0.107 0.000 1.047 147 N CA -0.823 52.294 53.050 0.110 0.000 0.821 147 N CB 1.521 40.060 38.487 0.087 0.000 1.337 147 N HN 0.832 nan 8.380 nan 0.000 0.482 148 S N 0.837 116.570 115.700 0.055 0.000 2.569 148 S HA 0.131 4.600 4.470 -0.000 0.000 0.274 148 S C -1.271 173.352 174.600 0.038 0.000 1.353 148 S CA -0.616 57.609 58.200 0.043 0.000 1.023 148 S CB 0.561 63.773 63.200 0.020 0.000 0.876 148 S HN 0.600 nan 8.310 nan 0.000 0.540 149 P HA -0.180 nan 4.420 nan 0.000 0.218 149 P C 1.279 178.585 177.300 0.010 0.000 1.149 149 P CA 1.388 64.498 63.100 0.017 0.000 0.817 149 P CB -0.075 31.633 31.700 0.014 0.000 0.785 150 E N -0.166 120.041 120.200 0.011 0.000 2.072 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 150 E C 2.059 178.664 176.600 0.008 0.000 0.985 150 E CA 0.998 57.403 56.400 0.008 0.000 0.801 150 E CB -1.119 28.585 29.700 0.007 0.000 0.750 150 E HN 0.156 nan 8.360 nan 0.000 0.452 151 M N 1.857 121.464 119.600 0.012 0.000 2.159 151 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 151 M C 2.180 178.486 176.300 0.010 0.000 1.063 151 M CA 1.079 56.387 55.300 0.013 0.000 1.110 151 M CB -0.364 32.247 32.600 0.019 0.000 1.374 151 M HN -0.024 nan 8.290 nan 0.000 0.411 152 V N 0.447 120.367 119.914 0.009 0.000 2.295 152 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 152 V C 2.569 178.662 176.094 -0.003 0.000 1.049 152 V CA 1.867 64.167 62.300 -0.001 0.000 1.024 152 V CB -1.881 29.935 31.823 -0.012 0.000 0.648 152 V HN 0.613 nan 8.190 nan 0.000 0.447 153 A N -0.131 122.688 122.820 -0.001 0.000 1.969 153 A HA -0.027 4.292 4.320 -0.000 0.000 0.218 153 A C 2.418 180.002 177.584 0.001 0.000 1.169 153 A CA 1.818 53.854 52.037 -0.001 0.000 0.635 153 A CB -0.683 18.317 19.000 -0.000 0.000 0.810 153 A HN 0.563 nan 8.150 nan 0.000 0.445 154 A N 0.640 123.461 122.820 0.003 0.000 1.859 154 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 154 A C 2.067 179.652 177.584 0.003 0.000 1.198 154 A CA 2.090 54.129 52.037 0.003 0.000 0.629 154 A CB -0.623 18.380 19.000 0.005 0.000 0.830 154 A HN 0.573 nan 8.150 nan 0.000 0.446 155 K N 0.131 120.533 120.400 0.003 0.000 2.000 155 K HA -0.211 4.109 4.320 -0.000 0.000 0.218 155 K C 1.798 178.398 176.600 0.001 0.000 1.053 155 K CA 1.861 58.149 56.287 0.002 0.000 0.946 155 K CB -0.384 32.117 32.500 0.002 0.000 0.723 155 K HN 0.682 nan 8.250 nan 0.000 0.446 156 R N -0.220 120.279 120.500 -0.001 0.000 1.664 156 R HA 0.368 4.708 4.340 -0.000 0.000 0.112 156 R C 1.525 177.824 176.300 -0.001 0.000 0.720 156 R CA -0.080 56.019 56.100 -0.002 0.000 1.864 156 R CB -0.963 29.335 30.300 -0.004 0.000 1.040 156 R HN 0.326 nan 8.270 nan 0.000 0.700 157 G N 0.378 109.177 108.800 -0.002 0.000 3.181 157 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.322 157 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.322 157 G C -0.352 174.547 174.900 -0.000 0.000 1.246 157 G CA 1.191 46.291 45.100 -0.001 0.000 0.989 157 G HN 0.690 nan 8.290 nan 0.000 0.607 158 K N 0.000 120.400 120.400 0.000 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.287 56.287 0.001 0.000 0.838 158 K CB 0.000 32.500 32.500 0.001 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543