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 1txo_1_B DATA FIRST_RESID 5 DATA SEQUENCE TLVLRYAARS DRGLVRANNE DSVYAGARLL ALADGXGGHA AGEVASQLVI DATA SEQUENCE AALAHLDDDE PGGDLLAKLD AAVRAGNSAI AAQVEXEPDL EGXGTTLTAI DATA SEQUENCE LFAGNRLGLV HIGDSRGYLL RDGELTQITK DDTFVQTLVD EGRITPEEAH DATA SEQUENCE SHPQRSLIXR ALTGHEVEPT LTXREARAGD RYLLCSDGLS DPVSDETILE DATA SEQUENCE ALQIPEVAES AHRLIELALR GGGPDNVTVV VADLEH 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.733 174.700 0.055 0.000 1.109 5 T CA 0.000 62.140 62.100 0.066 0.000 1.349 5 T CB 0.000 68.897 68.868 0.049 0.000 0.612 6 L N 1.637 122.869 121.223 0.015 0.000 2.334 6 L HA 0.927 5.267 4.340 -0.000 0.000 0.272 6 L C -0.334 176.519 176.870 -0.027 0.000 1.020 6 L CA -1.335 53.488 54.840 -0.030 0.000 0.812 6 L CB 1.847 43.871 42.059 -0.058 0.000 1.264 6 L HN 0.681 nan 8.230 nan 0.000 0.439 7 V N 3.080 122.969 119.914 -0.042 0.000 2.789 7 V HA 0.483 4.603 4.120 -0.000 0.000 0.311 7 V C -1.123 174.929 176.094 -0.070 0.000 1.073 7 V CA -0.677 61.600 62.300 -0.038 0.000 0.921 7 V CB 2.383 34.202 31.823 -0.006 0.000 1.009 7 V HN 0.530 nan 8.190 nan 0.000 0.426 8 L N 6.539 127.720 121.223 -0.070 0.000 2.264 8 L HA 0.637 4.977 4.340 -0.000 0.000 0.289 8 L C 0.158 177.074 176.870 0.077 0.000 1.044 8 L CA 0.231 55.028 54.840 -0.072 0.000 0.807 8 L CB 1.419 43.366 42.059 -0.187 0.000 1.192 8 L HN 0.663 nan 8.230 nan 0.000 0.425 9 R N 4.117 124.634 120.500 0.028 0.000 2.346 9 R HA 0.711 5.051 4.340 -0.000 0.000 0.311 9 R C -1.166 175.152 176.300 0.029 0.000 0.983 9 R CA -0.579 55.492 56.100 -0.048 0.000 0.880 9 R CB 0.998 31.253 30.300 -0.073 0.000 1.100 9 R HN 0.657 nan 8.270 nan 0.000 0.453 10 Y N -1.734 118.545 120.300 -0.035 0.000 2.597 10 Y HA 0.906 5.456 4.550 -0.000 0.000 0.340 10 Y C -0.733 175.157 175.900 -0.018 0.000 1.097 10 Y CA -1.502 56.586 58.100 -0.020 0.000 1.037 10 Y CB 1.733 40.176 38.460 -0.029 0.000 1.305 10 Y HN 0.820 nan 8.280 nan 0.000 0.463 11 A N 1.308 124.229 122.820 0.167 0.000 2.459 11 A HA 0.882 5.202 4.320 -0.000 0.000 0.296 11 A C -1.558 176.099 177.584 0.121 0.000 1.039 11 A CA -0.291 51.804 52.037 0.097 0.000 0.698 11 A CB 0.923 19.942 19.000 0.032 0.000 1.261 11 A HN 1.649 nan 8.150 nan 0.000 0.405 12 A N 2.727 125.609 122.820 0.104 0.000 2.318 12 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 12 A C -0.339 177.281 177.584 0.060 0.000 1.170 12 A CA -0.662 51.420 52.037 0.076 0.000 0.810 12 A CB 0.893 19.925 19.000 0.054 0.000 1.198 12 A HN 0.679 nan 8.150 nan 0.000 0.484 13 R N 0.853 121.388 120.500 0.059 0.000 2.686 13 R HA 0.753 5.093 4.340 -0.000 0.000 0.283 13 R C -1.089 175.237 176.300 0.044 0.000 0.978 13 R CA -0.460 55.672 56.100 0.053 0.000 0.897 13 R CB 1.910 32.246 30.300 0.060 0.000 1.192 13 R HN 0.706 nan 8.270 nan 0.000 0.457 14 S N 0.481 116.204 115.700 0.039 0.000 2.549 14 S HA 0.526 4.996 4.470 -0.000 0.000 0.280 14 S C -1.750 172.866 174.600 0.027 0.000 1.109 14 S CA -0.611 57.609 58.200 0.033 0.000 0.905 14 S CB 1.826 65.047 63.200 0.035 0.000 1.081 14 S HN 0.605 nan 8.310 nan 0.000 0.477 15 D N 0.431 120.843 120.400 0.020 0.000 2.859 15 D HA 0.381 5.020 4.640 -0.000 0.000 0.223 15 D C 0.691 176.999 176.300 0.014 0.000 1.218 15 D CA -0.584 53.425 54.000 0.015 0.000 0.850 15 D CB 1.383 42.185 40.800 0.004 0.000 1.656 15 D HN 0.429 nan 8.370 nan 0.000 0.484 16 R N 2.271 122.779 120.500 0.014 0.000 2.092 16 R HA 0.180 4.520 4.340 -0.000 0.000 0.231 16 R C 0.796 177.102 176.300 0.010 0.000 1.119 16 R CA 1.482 57.590 56.100 0.013 0.000 0.970 16 R CB -0.350 29.958 30.300 0.013 0.000 0.864 16 R HN 0.633 nan 8.270 nan 0.000 0.440 17 G N -0.925 107.880 108.800 0.007 0.000 2.756 17 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.678 17 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.678 17 G C 0.011 174.915 174.900 0.005 0.000 1.349 17 G CA -0.250 44.852 45.100 0.005 0.000 0.847 17 G HN 0.184 nan 8.290 nan 0.000 0.548 18 L N -0.010 121.216 121.223 0.004 0.000 2.591 18 L HA 0.197 4.536 4.340 -0.000 0.000 0.228 18 L C 2.118 178.991 176.870 0.005 0.000 1.133 18 L CA 0.274 55.117 54.840 0.004 0.000 0.880 18 L CB -0.169 41.892 42.059 0.003 0.000 1.033 18 L HN 0.392 nan 8.230 nan 0.000 0.450 19 V N -2.281 117.636 119.914 0.006 0.000 2.948 19 V HA 0.177 4.297 4.120 -0.000 0.000 0.234 19 V C 1.097 177.194 176.094 0.005 0.000 1.205 19 V CA -0.039 62.264 62.300 0.005 0.000 1.234 19 V CB 0.135 31.961 31.823 0.005 0.000 1.020 19 V HN 0.199 nan 8.190 nan 0.000 0.491 20 R N 1.042 121.545 120.500 0.005 0.000 2.594 20 R HA 0.381 4.721 4.340 -0.000 0.000 0.272 20 R C 1.105 177.409 176.300 0.006 0.000 1.074 20 R CA 0.456 56.558 56.100 0.004 0.000 1.105 20 R CB 0.175 30.478 30.300 0.005 0.000 1.008 20 R HN 0.358 nan 8.270 nan 0.000 0.472 21 A N 2.524 125.346 122.820 0.005 0.000 2.119 21 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 21 A C 0.546 178.136 177.584 0.011 0.000 1.152 21 A CA 0.903 52.945 52.037 0.008 0.000 0.708 21 A CB -0.367 18.638 19.000 0.008 0.000 0.805 21 A HN 0.838 nan 8.150 nan 0.000 0.460 22 N N -1.250 117.456 118.700 0.010 0.000 2.825 22 N HA 0.147 4.887 4.740 -0.000 0.000 0.253 22 N C -1.959 173.559 175.510 0.013 0.000 1.426 22 N CA -0.777 52.281 53.050 0.013 0.000 0.851 22 N CB 0.590 39.086 38.487 0.015 0.000 1.470 22 N HN -0.075 nan 8.380 nan 0.000 0.517 23 N N 0.077 118.787 118.700 0.016 0.000 2.511 23 N HA 0.234 4.973 4.740 -0.000 0.000 0.249 23 N C -0.750 174.771 175.510 0.018 0.000 0.971 23 N CA -0.146 52.914 53.050 0.017 0.000 0.938 23 N CB 0.714 39.213 38.487 0.020 0.000 1.131 23 N HN 0.562 nan 8.380 nan 0.000 0.505 24 E N 0.728 120.937 120.200 0.016 0.000 2.476 24 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 24 E C -0.715 175.895 176.600 0.017 0.000 1.029 24 E CA -0.232 56.177 56.400 0.015 0.000 0.896 24 E CB 0.491 30.197 29.700 0.010 0.000 1.012 24 E HN 0.505 nan 8.360 nan 0.000 0.475 25 D N 1.132 121.545 120.400 0.022 0.000 2.302 25 D HA 0.231 4.871 4.640 -0.000 0.000 0.248 25 D C -0.344 175.975 176.300 0.030 0.000 1.094 25 D CA 0.234 54.251 54.000 0.027 0.000 0.897 25 D CB 1.520 42.340 40.800 0.032 0.000 1.200 25 D HN -0.180 nan 8.370 nan 0.000 0.429 26 S N 0.186 115.906 115.700 0.034 0.000 2.599 26 S HA 0.746 5.216 4.470 -0.000 0.000 0.294 26 S C -0.950 173.683 174.600 0.055 0.000 1.094 26 S CA -0.793 57.432 58.200 0.042 0.000 0.931 26 S CB 2.432 65.653 63.200 0.035 0.000 1.093 26 S HN 0.247 nan 8.310 nan 0.000 0.488 27 V N 2.109 122.067 119.914 0.072 0.000 3.048 27 V HA 0.708 4.828 4.120 -0.000 0.000 0.303 27 V C -2.382 173.795 176.094 0.138 0.000 1.214 27 V CA -0.494 61.860 62.300 0.090 0.000 0.984 27 V CB 2.203 34.066 31.823 0.066 0.000 1.054 27 V HN 0.923 nan 8.190 nan 0.000 0.430 28 Y N 4.271 124.572 120.300 0.002 0.000 2.457 28 Y HA 0.842 5.391 4.550 -0.000 0.000 0.343 28 Y C -0.408 175.470 175.900 -0.036 0.000 0.994 28 Y CA 0.055 58.146 58.100 -0.014 0.000 1.031 28 Y CB 2.156 40.597 38.460 -0.032 0.000 1.246 28 Y HN 0.985 nan 8.280 nan 0.000 0.449 29 A N 3.710 126.162 122.820 -0.614 0.000 2.381 29 A HA 0.854 5.174 4.320 -0.000 0.000 0.299 29 A C -0.830 176.139 177.584 -1.025 0.000 1.049 29 A CA 0.054 51.764 52.037 -0.545 0.000 0.715 29 A CB 0.997 19.866 19.000 -0.219 0.000 1.222 29 A HN 1.173 nan 8.150 nan 0.000 0.428 30 G N -0.503 107.746 108.800 -0.919 0.000 2.921 30 G HA2 0.642 4.602 3.960 -0.000 0.000 0.291 30 G HA3 0.642 4.602 3.960 -0.000 0.000 0.291 30 G C 0.740 175.218 174.900 -0.703 0.000 1.370 30 G CA 0.246 44.881 45.100 -0.776 0.000 0.847 30 G HN 1.444 nan 8.290 nan 0.000 0.532 31 A N -0.881 121.824 122.820 -0.192 0.000 2.015 31 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 31 A C 2.128 179.699 177.584 -0.022 0.000 1.163 31 A CA 1.514 53.549 52.037 -0.003 0.000 0.646 31 A CB -0.146 18.906 19.000 0.086 0.000 0.806 31 A HN 0.513 nan 8.150 nan 0.000 0.448 32 R N -2.914 117.600 120.500 0.023 0.000 2.435 32 R HA 0.365 4.705 4.340 -0.000 0.000 0.221 32 R C -0.747 175.676 176.300 0.205 0.000 0.885 32 R CA -0.148 56.026 56.100 0.124 0.000 1.018 32 R CB 0.453 30.813 30.300 0.100 0.000 1.259 32 R HN 0.358 nan 8.270 nan 0.000 0.597 33 L N 1.492 122.798 121.223 0.139 0.000 2.381 33 L HA 0.509 4.848 4.340 -0.000 0.000 0.274 33 L C -1.600 175.366 176.870 0.159 0.000 0.988 33 L CA -0.576 54.351 54.840 0.144 0.000 0.824 33 L CB 1.651 43.766 42.059 0.094 0.000 1.263 33 L HN -0.105 nan 8.230 nan 0.000 0.410 34 L N 5.336 126.641 121.223 0.137 0.000 2.341 34 L HA 0.976 5.316 4.340 -0.000 0.000 0.278 34 L C -0.415 176.515 176.870 0.099 0.000 1.005 34 L CA -0.669 54.242 54.840 0.119 0.000 0.818 34 L CB 1.723 43.862 42.059 0.133 0.000 1.259 34 L HN 0.784 nan 8.230 nan 0.000 0.418 35 A N 4.044 126.938 122.820 0.124 0.000 2.520 35 A HA 0.880 5.200 4.320 -0.000 0.000 0.298 35 A C -1.665 175.973 177.584 0.089 0.000 1.051 35 A CA -0.438 51.649 52.037 0.084 0.000 0.690 35 A CB 2.126 21.157 19.000 0.052 0.000 1.281 35 A HN 0.696 nan 8.150 nan 0.000 0.402 36 L N 1.465 122.728 121.223 0.067 0.000 2.455 36 L HA 0.873 5.212 4.340 -0.000 0.000 0.264 36 L C -0.721 176.178 176.870 0.047 0.000 0.968 36 L CA -0.382 54.498 54.840 0.066 0.000 0.827 36 L CB 2.016 44.122 42.059 0.079 0.000 1.317 36 L HN 1.251 nan 8.230 nan 0.000 0.407 37 A N 2.700 125.543 122.820 0.038 0.000 2.375 37 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 37 A C -1.699 175.898 177.584 0.022 0.000 1.066 37 A CA -0.486 51.563 52.037 0.020 0.000 0.722 37 A CB 1.294 20.298 19.000 0.006 0.000 1.206 37 A HN 0.626 nan 8.150 nan 0.000 0.435 38 D N 2.896 123.308 120.400 0.019 0.000 2.443 38 D HA 0.494 5.134 4.640 -0.000 0.000 0.221 38 D C 0.717 177.022 176.300 0.009 0.000 1.097 38 D CA 0.387 54.399 54.000 0.020 0.000 0.865 38 D CB 1.049 41.865 40.800 0.027 0.000 1.034 38 D HN 0.642 nan 8.370 nan 0.000 0.511 42 G N 0.004 108.770 108.800 -0.058 0.000 2.594 42 G HA2 0.467 4.426 3.960 -0.000 0.000 0.243 42 G HA3 0.467 4.426 3.960 -0.000 0.000 0.243 42 G C 0.442 175.277 174.900 -0.107 0.000 1.229 42 G CA 0.106 45.098 45.100 -0.179 0.000 0.843 42 G HN 1.355 nan 8.290 nan 0.000 0.578 43 H N -0.145 118.926 119.070 0.003 0.000 2.770 43 H HA -0.258 4.298 4.556 -0.000 0.000 0.309 43 H C 1.667 176.996 175.328 0.003 0.000 1.206 43 H CA 1.231 57.281 56.048 0.003 0.000 1.147 43 H CB -1.804 27.959 29.762 0.002 0.000 1.422 43 H HN 1.913 nan 8.280 nan 0.000 0.420 44 A N -1.599 121.254 122.820 0.056 0.000 2.861 44 A HA -0.260 4.060 4.320 -0.000 0.000 0.261 44 A C 2.111 179.718 177.584 0.038 0.000 1.351 44 A CA 1.959 54.020 52.037 0.040 0.000 0.904 44 A CB -1.969 17.058 19.000 0.045 0.000 1.076 44 A HN 1.482 nan 8.150 nan 0.000 0.729 45 A N -0.648 122.198 122.820 0.044 0.000 2.019 45 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 45 A C 2.581 180.175 177.584 0.016 0.000 1.164 45 A CA 1.980 54.037 52.037 0.034 0.000 0.644 45 A CB -1.140 17.884 19.000 0.041 0.000 0.805 45 A HN 1.927 nan 8.150 nan 0.000 0.449 46 G N -0.092 108.714 108.800 0.010 0.000 2.442 46 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.219 46 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.219 46 G C 1.348 176.253 174.900 0.008 0.000 1.141 46 G CA 0.962 46.065 45.100 0.005 0.000 0.763 46 G HN 0.694 nan 8.290 nan 0.000 0.554 47 E N 0.062 120.270 120.200 0.012 0.000 2.118 47 E HA -0.111 4.239 4.350 -0.000 0.000 0.195 47 E C 2.687 179.294 176.600 0.011 0.000 0.992 47 E CA 1.057 57.465 56.400 0.014 0.000 0.804 47 E CB -0.159 29.552 29.700 0.018 0.000 0.741 47 E HN 0.364 nan 8.360 nan 0.000 0.458 48 V N 1.523 121.444 119.914 0.011 0.000 2.270 48 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 48 V C 2.406 178.498 176.094 -0.002 0.000 1.043 48 V CA 1.831 64.134 62.300 0.006 0.000 1.014 48 V CB -0.814 31.013 31.823 0.007 0.000 0.645 48 V HN 0.313 nan 8.190 nan 0.000 0.447 49 A N 0.965 123.782 122.820 -0.005 0.000 1.883 49 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 49 A C 2.579 180.154 177.584 -0.015 0.000 1.186 49 A CA 2.669 54.698 52.037 -0.014 0.000 0.624 49 A CB -0.897 18.094 19.000 -0.015 0.000 0.822 49 A HN 0.690 nan 8.150 nan 0.000 0.444 50 S N -0.765 114.931 115.700 -0.007 0.000 2.383 50 S HA -0.230 4.240 4.470 -0.000 0.000 0.227 50 S C 2.051 176.648 174.600 -0.004 0.000 1.026 50 S CA 1.527 59.724 58.200 -0.004 0.000 0.981 50 S CB -0.449 62.755 63.200 0.006 0.000 0.818 50 S HN 0.556 nan 8.310 nan 0.000 0.472 51 Q N 1.558 121.358 119.800 0.001 0.000 2.061 51 Q HA 0.019 4.359 4.340 -0.000 0.000 0.204 51 Q C 2.030 178.022 176.000 -0.013 0.000 0.984 51 Q CA 1.826 57.630 55.803 0.003 0.000 0.846 51 Q CB -0.773 27.971 28.738 0.009 0.000 0.902 51 Q HN 0.668 nan 8.270 nan 0.000 0.421 52 L N -0.800 120.412 121.223 -0.019 0.000 2.083 52 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 52 L C 2.303 179.141 176.870 -0.053 0.000 1.083 52 L CA 0.851 55.673 54.840 -0.031 0.000 0.752 52 L CB -0.386 41.656 42.059 -0.027 0.000 0.899 52 L HN 0.146 nan 8.230 nan 0.000 0.433 53 V N -0.328 119.555 119.914 -0.051 0.000 2.379 53 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 53 V C 2.367 178.406 176.094 -0.091 0.000 1.044 53 V CA 1.173 63.432 62.300 -0.068 0.000 1.036 53 V CB -0.218 31.574 31.823 -0.052 0.000 0.664 53 V HN 0.263 nan 8.190 nan 0.000 0.453 54 I N 0.745 121.275 120.570 -0.067 0.000 2.286 54 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 54 I C 2.720 178.746 176.117 -0.151 0.000 1.115 54 I CA 1.835 63.089 61.300 -0.077 0.000 1.392 54 I CB -1.609 36.389 38.000 -0.003 0.000 1.065 54 I HN 0.301 nan 8.210 nan 0.000 0.418 55 A N 0.990 123.735 122.820 -0.124 0.000 1.908 55 A HA -0.172 4.147 4.320 -0.000 0.000 0.218 55 A C 2.559 179.917 177.584 -0.377 0.000 1.181 55 A CA 2.162 54.103 52.037 -0.160 0.000 0.627 55 A CB -0.754 18.207 19.000 -0.064 0.000 0.818 55 A HN 0.422 nan 8.150 nan 0.000 0.445 56 A N -1.087 121.534 122.820 -0.332 0.000 1.969 56 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 56 A C 2.009 179.277 177.584 -0.527 0.000 1.169 56 A CA 1.494 53.268 52.037 -0.440 0.000 0.635 56 A CB -0.411 18.470 19.000 -0.199 0.000 0.810 56 A HN 0.413 nan 8.150 nan 0.000 0.445 57 L N -0.836 120.163 121.223 -0.374 0.000 2.341 57 L HA 0.066 4.405 4.340 -0.000 0.000 0.214 57 L C 2.800 179.422 176.870 -0.413 0.000 1.115 57 L CA 1.095 55.747 54.840 -0.313 0.000 0.820 57 L CB -0.343 41.591 42.059 -0.208 0.000 0.944 57 L HN 0.356 nan 8.230 nan 0.000 0.452 58 A N -0.801 121.684 122.820 -0.558 0.000 2.019 58 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 58 A C 2.020 179.386 177.584 -0.364 0.000 1.164 58 A CA 1.586 53.188 52.037 -0.725 0.000 0.644 58 A CB -0.948 17.677 19.000 -0.625 0.000 0.805 58 A HN 0.598 nan 8.150 nan 0.000 0.449 59 H N -0.274 118.666 119.070 -0.216 0.000 2.422 59 H HA -0.055 4.501 4.556 -0.000 0.000 0.298 59 H C 1.721 176.986 175.328 -0.106 0.000 1.098 59 H CA 1.023 56.995 56.048 -0.126 0.000 1.315 59 H CB -0.233 29.477 29.762 -0.087 0.000 1.382 59 H HN 0.404 nan 8.280 nan 0.000 0.523 60 L N 0.464 121.668 121.223 -0.032 0.000 2.265 60 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 60 L C 1.994 178.854 176.870 -0.018 0.000 1.117 60 L CA 0.895 55.716 54.840 -0.032 0.000 0.782 60 L CB -0.217 41.804 42.059 -0.064 0.000 0.914 60 L HN 0.284 nan 8.230 nan 0.000 0.441 61 D N 0.095 120.473 120.400 -0.038 0.000 2.219 61 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 61 D C 1.558 177.891 176.300 0.055 0.000 0.970 61 D CA 0.983 55.006 54.000 0.037 0.000 0.851 61 D CB 0.146 41.015 40.800 0.115 0.000 0.943 61 D HN 0.240 nan 8.370 nan 0.000 0.488 62 D N 0.054 120.479 120.400 0.042 0.000 2.350 62 D HA 0.000 4.640 4.640 -0.000 0.000 0.213 62 D C -0.112 176.206 176.300 0.029 0.000 1.031 62 D CA 0.213 54.238 54.000 0.042 0.000 0.861 62 D CB 0.032 40.854 40.800 0.037 0.000 0.926 62 D HN 0.276 nan 8.370 nan 0.000 0.520 63 D N 1.189 121.603 120.400 0.025 0.000 2.358 63 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 63 D C 0.698 177.011 176.300 0.021 0.000 1.163 63 D CA -0.086 53.925 54.000 0.018 0.000 0.945 63 D CB 0.819 41.627 40.800 0.013 0.000 1.152 63 D HN -0.040 nan 8.370 nan 0.000 0.451 64 E N -0.260 119.950 120.200 0.017 0.000 2.392 64 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 64 E C -2.116 174.496 176.600 0.021 0.000 1.024 64 E CA -1.103 55.308 56.400 0.019 0.000 0.903 64 E CB 0.321 30.030 29.700 0.015 0.000 0.963 64 E HN 0.328 nan 8.360 nan 0.000 0.432 65 P HA 0.144 nan 4.420 nan 0.000 0.239 65 P C 0.677 177.990 177.300 0.021 0.000 1.184 65 P CA 0.949 64.066 63.100 0.029 0.000 0.760 65 P CB -0.102 31.621 31.700 0.038 0.000 0.884 66 G N -0.381 108.428 108.800 0.016 0.000 2.653 66 G HA2 0.452 4.412 3.960 -0.000 0.000 0.265 66 G HA3 0.452 4.412 3.960 -0.000 0.000 0.265 66 G C 0.386 175.290 174.900 0.006 0.000 1.237 66 G CA 0.214 45.321 45.100 0.012 0.000 0.946 66 G HN 0.454 nan 8.290 nan 0.000 0.522 67 G N -0.746 108.057 108.800 0.004 0.000 2.698 67 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.225 67 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.225 67 G C -0.586 174.311 174.900 -0.004 0.000 1.345 67 G CA 0.171 45.270 45.100 -0.000 0.000 0.871 67 G HN 0.940 nan 8.290 nan 0.000 0.540 68 D N 0.545 120.940 120.400 -0.008 0.000 2.365 68 D HA 0.420 5.060 4.640 -0.000 0.000 0.237 68 D C 1.943 178.231 176.300 -0.019 0.000 1.190 68 D CA -0.336 53.657 54.000 -0.013 0.000 0.867 68 D CB 0.482 41.275 40.800 -0.012 0.000 1.050 68 D HN 0.428 nan 8.370 nan 0.000 0.491 69 L N 3.351 124.559 121.223 -0.025 0.000 2.042 69 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 69 L C 2.280 179.124 176.870 -0.044 0.000 1.076 69 L CA 0.923 55.739 54.840 -0.039 0.000 0.749 69 L CB -0.248 41.779 42.059 -0.054 0.000 0.893 69 L HN 0.503 nan 8.230 nan 0.000 0.432 70 L N -0.801 120.398 121.223 -0.039 0.000 2.109 70 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 70 L C 2.871 179.723 176.870 -0.031 0.000 1.086 70 L CA 0.907 55.724 54.840 -0.038 0.000 0.760 70 L CB -0.774 41.266 42.059 -0.032 0.000 0.910 70 L HN 0.228 nan 8.230 nan 0.000 0.437 71 A N 0.402 123.207 122.820 -0.025 0.000 1.902 71 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 71 A C 2.349 179.919 177.584 -0.022 0.000 1.181 71 A CA 1.510 53.534 52.037 -0.021 0.000 0.623 71 A CB -0.291 18.699 19.000 -0.016 0.000 0.818 71 A HN 0.291 nan 8.150 nan 0.000 0.443 72 K N -0.534 119.852 120.400 -0.024 0.000 2.057 72 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 72 K C 1.893 178.472 176.600 -0.035 0.000 1.050 72 K CA 1.220 57.492 56.287 -0.025 0.000 0.935 72 K CB -0.339 32.147 32.500 -0.023 0.000 0.715 72 K HN 0.454 nan 8.250 nan 0.000 0.439 73 L N 0.767 121.965 121.223 -0.043 0.000 2.056 73 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 73 L C 2.262 179.104 176.870 -0.046 0.000 1.078 73 L CA 1.247 56.056 54.840 -0.052 0.000 0.749 73 L CB -0.368 41.656 42.059 -0.059 0.000 0.901 73 L HN 0.194 nan 8.230 nan 0.000 0.433 74 D N -0.043 120.335 120.400 -0.037 0.000 2.104 74 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 74 D C 2.138 178.420 176.300 -0.031 0.000 0.994 74 D CA 1.478 55.458 54.000 -0.033 0.000 0.830 74 D CB 0.130 40.914 40.800 -0.026 0.000 0.959 74 D HN 0.256 nan 8.370 nan 0.000 0.452 75 A N 0.403 123.207 122.820 -0.027 0.000 1.902 75 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 75 A C 2.374 179.942 177.584 -0.028 0.000 1.181 75 A CA 2.335 54.358 52.037 -0.022 0.000 0.623 75 A CB -1.090 17.901 19.000 -0.015 0.000 0.818 75 A HN 0.331 nan 8.150 nan 0.000 0.443 76 A N -0.707 122.090 122.820 -0.039 0.000 1.898 76 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 76 A C 2.208 179.751 177.584 -0.069 0.000 1.181 76 A CA 1.683 53.684 52.037 -0.059 0.000 0.620 76 A CB -0.831 18.121 19.000 -0.081 0.000 0.819 76 A HN 0.380 nan 8.150 nan 0.000 0.442 77 V N 0.416 120.293 119.914 -0.061 0.000 2.427 77 V HA -0.235 3.885 4.120 -0.000 0.000 0.248 77 V C 2.618 178.682 176.094 -0.050 0.000 1.051 77 V CA 1.977 64.241 62.300 -0.060 0.000 1.048 77 V CB -0.818 30.972 31.823 -0.054 0.000 0.666 77 V HN 0.506 nan 8.190 nan 0.000 0.456 78 R N 0.424 120.900 120.500 -0.040 0.000 2.096 78 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 78 R C 2.407 178.687 176.300 -0.034 0.000 1.127 78 R CA 1.497 57.577 56.100 -0.033 0.000 0.968 78 R CB -0.670 29.615 30.300 -0.025 0.000 0.861 78 R HN 0.536 nan 8.270 nan 0.000 0.440 79 A N 0.992 123.792 122.820 -0.034 0.000 1.930 79 A HA -0.045 4.274 4.320 -0.000 0.000 0.217 79 A C 2.424 179.983 177.584 -0.041 0.000 1.175 79 A CA 1.654 53.673 52.037 -0.030 0.000 0.627 79 A CB -0.920 18.067 19.000 -0.020 0.000 0.815 79 A HN 0.437 nan 8.150 nan 0.000 0.443 80 G N -0.063 108.702 108.800 -0.059 0.000 2.402 80 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 80 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 80 G C 1.488 176.355 174.900 -0.055 0.000 1.162 80 G CA 1.247 46.309 45.100 -0.063 0.000 0.777 80 G HN 0.596 nan 8.290 nan 0.000 0.539 81 N N 0.455 119.123 118.700 -0.053 0.000 2.166 81 N HA -0.076 4.664 4.740 -0.000 0.000 0.186 81 N C 2.308 177.782 175.510 -0.060 0.000 1.019 81 N CA 1.529 54.545 53.050 -0.056 0.000 0.856 81 N CB -0.134 38.323 38.487 -0.049 0.000 0.993 81 N HN 0.188 nan 8.380 nan 0.000 0.426 82 S N -0.506 115.165 115.700 -0.048 0.000 2.402 82 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 82 S C 1.930 176.504 174.600 -0.042 0.000 1.021 82 S CA 0.841 59.015 58.200 -0.043 0.000 0.974 82 S CB -0.363 62.819 63.200 -0.029 0.000 0.800 82 S HN 0.571 nan 8.310 nan 0.000 0.484 83 A N 1.282 124.079 122.820 -0.038 0.000 1.969 83 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 83 A C 1.996 179.556 177.584 -0.039 0.000 1.169 83 A CA 0.930 52.948 52.037 -0.032 0.000 0.635 83 A CB -0.583 18.400 19.000 -0.028 0.000 0.810 83 A HN 0.484 nan 8.150 nan 0.000 0.445 84 I N -0.390 120.149 120.570 -0.052 0.000 2.202 84 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 84 I C 2.982 179.053 176.117 -0.075 0.000 1.091 84 I CA 1.002 62.266 61.300 -0.060 0.000 1.368 84 I CB -0.313 37.644 38.000 -0.071 0.000 1.058 84 I HN 0.352 nan 8.210 nan 0.000 0.410 85 A N 0.718 123.481 122.820 -0.094 0.000 1.908 85 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 85 A C 2.492 180.039 177.584 -0.062 0.000 1.181 85 A CA 1.946 53.920 52.037 -0.105 0.000 0.627 85 A CB -0.844 18.091 19.000 -0.109 0.000 0.818 85 A HN 0.441 nan 8.150 nan 0.000 0.445 86 A N -1.355 121.438 122.820 -0.045 0.000 2.015 86 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 86 A C 2.092 179.661 177.584 -0.024 0.000 1.163 86 A CA 1.919 53.939 52.037 -0.029 0.000 0.646 86 A CB -0.348 18.639 19.000 -0.022 0.000 0.806 86 A HN 0.537 nan 8.150 nan 0.000 0.448 87 Q N -0.361 119.422 119.800 -0.027 0.000 2.187 87 Q HA -0.017 4.322 4.340 -0.000 0.000 0.199 87 Q C 1.742 177.730 176.000 -0.019 0.000 0.957 87 Q CA 1.690 57.481 55.803 -0.020 0.000 0.857 87 Q CB -0.337 28.390 28.738 -0.019 0.000 0.929 87 Q HN 0.323 nan 8.270 nan 0.000 0.453 88 V N 0.704 120.601 119.914 -0.028 0.000 2.515 88 V HA -0.124 3.996 4.120 -0.000 0.000 0.250 88 V C 1.195 177.280 176.094 -0.016 0.000 1.058 88 V CA 1.064 63.350 62.300 -0.023 0.000 1.064 88 V CB -0.471 31.329 31.823 -0.038 0.000 0.675 88 V HN 0.381 nan 8.190 nan 0.000 0.461 92 P HA -0.090 nan 4.420 nan 0.000 0.220 92 P C 0.429 177.736 177.300 0.011 0.000 1.144 92 P CA 0.889 63.992 63.100 0.006 0.000 0.800 92 P CB 0.325 32.029 31.700 0.006 0.000 0.772 93 D N -1.201 119.205 120.400 0.009 0.000 2.350 93 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 93 D C 1.626 177.946 176.300 0.033 0.000 0.968 93 D CA 0.715 54.725 54.000 0.017 0.000 0.894 93 D CB -0.471 40.330 40.800 0.002 0.000 0.909 93 D HN 0.250 nan 8.370 nan 0.000 0.520 94 L N 0.291 121.528 121.223 0.023 0.000 2.554 94 L HA 0.011 4.350 4.340 -0.000 0.000 0.226 94 L C 1.017 177.900 176.870 0.021 0.000 1.137 94 L CA 0.100 54.955 54.840 0.025 0.000 0.863 94 L CB -0.102 41.964 42.059 0.011 0.000 0.985 94 L HN -0.140 nan 8.230 nan 0.000 0.451 95 E N 1.551 121.764 120.200 0.022 0.000 2.608 95 E HA 0.215 4.565 4.350 -0.000 0.000 0.259 95 E C 0.588 177.208 176.600 0.033 0.000 0.951 95 E CA 1.169 57.585 56.400 0.027 0.000 0.945 95 E CB 0.453 30.175 29.700 0.035 0.000 0.916 95 E HN 0.331 nan 8.360 nan 0.000 0.477 99 T N -0.968 113.574 114.554 -0.020 0.000 2.886 99 T HA 0.624 4.973 4.350 -0.000 0.000 0.330 99 T C 0.160 174.840 174.700 -0.032 0.000 1.488 99 T CA 0.597 62.685 62.100 -0.020 0.000 1.054 99 T CB 1.130 69.987 68.868 -0.019 0.000 1.348 99 T HN 1.646 nan 8.240 nan 0.000 0.489 100 T N 1.593 116.130 114.554 -0.029 0.000 2.828 100 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 100 T C -0.413 174.259 174.700 -0.047 0.000 1.019 100 T CA -0.639 61.431 62.100 -0.051 0.000 1.031 100 T CB 1.078 69.930 68.868 -0.025 0.000 1.001 100 T HN 0.612 nan 8.240 nan 0.000 0.531 101 L N 0.860 122.038 121.223 -0.076 0.000 2.505 101 L HA 0.613 4.953 4.340 -0.000 0.000 0.266 101 L C -0.985 175.879 176.870 -0.010 0.000 0.954 101 L CA -0.147 54.669 54.840 -0.041 0.000 0.852 101 L CB 2.310 44.337 42.059 -0.054 0.000 1.282 101 L HN 0.989 nan 8.230 nan 0.000 0.403 102 T N 4.001 118.593 114.554 0.062 0.000 2.881 102 T HA 0.935 5.285 4.350 -0.000 0.000 0.291 102 T C -0.884 173.852 174.700 0.060 0.000 0.990 102 T CA -0.247 61.930 62.100 0.128 0.000 0.976 102 T CB 1.546 70.533 68.868 0.198 0.000 0.970 102 T HN 0.864 nan 8.240 nan 0.000 0.438 103 A N 3.440 126.275 122.820 0.025 0.000 2.549 103 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 103 A C -1.382 176.158 177.584 -0.072 0.000 1.061 103 A CA -0.720 51.309 52.037 -0.012 0.000 0.690 103 A CB 1.168 20.152 19.000 -0.027 0.000 1.287 103 A HN 0.811 nan 8.150 nan 0.000 0.402 104 I N 1.676 122.176 120.570 -0.118 0.000 2.465 104 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 104 I C -1.161 174.765 176.117 -0.318 0.000 1.014 104 I CA -0.810 60.308 61.300 -0.304 0.000 1.093 104 I CB 1.988 39.697 38.000 -0.484 0.000 1.267 104 I HN 0.562 nan 8.210 nan 0.000 0.431 105 L N 7.053 128.052 121.223 -0.373 0.000 2.325 105 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 105 L C -1.462 175.206 176.870 -0.336 0.000 1.004 105 L CA 0.028 54.731 54.840 -0.227 0.000 0.823 105 L CB 1.022 43.008 42.059 -0.122 0.000 1.236 105 L HN 0.255 nan 8.230 nan 0.000 0.415 106 F N 4.188 124.092 119.950 -0.077 0.000 2.422 106 F HA 0.777 5.304 4.527 -0.000 0.000 0.333 106 F C 0.449 176.226 175.800 -0.038 0.000 1.095 106 F CA -0.326 57.631 58.000 -0.071 0.000 1.038 106 F CB 2.001 40.954 39.000 -0.078 0.000 1.156 106 F HN 0.617 nan 8.300 nan 0.000 0.483 107 A N 2.743 125.649 122.820 0.144 0.000 2.599 107 A HA 0.632 4.952 4.320 -0.000 0.000 0.281 107 A C 0.251 177.884 177.584 0.082 0.000 1.137 107 A CA -0.084 52.007 52.037 0.089 0.000 0.767 107 A CB 0.292 19.317 19.000 0.042 0.000 1.266 107 A HN 1.387 nan 8.150 nan 0.000 0.420 108 G N 2.766 111.614 108.800 0.081 0.000 2.565 108 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.295 108 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.295 108 G C 0.564 175.510 174.900 0.078 0.000 1.165 108 G CA 0.601 45.740 45.100 0.065 0.000 0.977 108 G HN 1.799 nan 8.290 nan 0.000 0.546 109 N N 1.641 120.381 118.700 0.067 0.000 2.321 109 N HA 0.228 4.968 4.740 -0.000 0.000 0.242 109 N C 0.503 176.060 175.510 0.078 0.000 1.141 109 N CA 0.211 53.304 53.050 0.072 0.000 0.864 109 N CB 0.400 38.919 38.487 0.054 0.000 1.100 109 N HN 0.792 nan 8.380 nan 0.000 0.510 110 R N -0.067 120.481 120.500 0.080 0.000 2.836 110 R HA 0.631 4.971 4.340 -0.000 0.000 0.269 110 R C -1.028 175.276 176.300 0.006 0.000 1.010 110 R CA -0.952 55.173 56.100 0.042 0.000 0.930 110 R CB 1.772 32.081 30.300 0.016 0.000 1.218 110 R HN 0.142 nan 8.270 nan 0.000 0.473 111 L N -2.346 118.819 121.223 -0.097 0.000 2.376 111 L HA 0.913 5.253 4.340 -0.000 0.000 0.258 111 L C -0.434 176.300 176.870 -0.227 0.000 1.013 111 L CA -0.687 53.974 54.840 -0.299 0.000 0.822 111 L CB 2.118 43.779 42.059 -0.663 0.000 1.388 111 L HN 0.626 nan 8.230 nan 0.000 0.413 112 G N 1.003 109.646 108.800 -0.263 0.000 2.461 112 G HA2 0.663 4.623 3.960 -0.000 0.000 0.323 112 G HA3 0.663 4.623 3.960 -0.000 0.000 0.323 112 G C -1.895 172.881 174.900 -0.206 0.000 1.229 112 G CA -0.592 44.401 45.100 -0.178 0.000 0.941 112 G HN 0.803 nan 8.290 nan 0.000 0.477 113 L N 2.825 123.965 121.223 -0.138 0.000 2.362 113 L HA 0.803 5.143 4.340 -0.000 0.000 0.275 113 L C -0.891 175.947 176.870 -0.054 0.000 0.998 113 L CA -0.970 53.803 54.840 -0.111 0.000 0.820 113 L CB 2.063 44.067 42.059 -0.092 0.000 1.270 113 L HN 0.429 nan 8.230 nan 0.000 0.415 114 V N 4.956 124.851 119.914 -0.032 0.000 2.604 114 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 114 V C -1.662 174.472 176.094 0.067 0.000 1.043 114 V CA -0.241 62.059 62.300 -0.001 0.000 0.888 114 V CB 1.823 33.628 31.823 -0.031 0.000 0.995 114 V HN 1.041 nan 8.190 nan 0.000 0.429 115 H N 4.966 124.009 119.070 -0.045 0.000 3.026 115 H HA 0.706 5.262 4.556 -0.000 0.000 0.352 115 H C -1.669 173.640 175.328 -0.032 0.000 1.090 115 H CA -0.235 55.789 56.048 -0.039 0.000 1.268 115 H CB 1.648 31.384 29.762 -0.044 0.000 1.816 115 H HN 0.840 nan 8.280 nan 0.000 0.518 116 I N 4.965 125.070 120.570 -0.775 0.000 2.722 116 I HA 0.617 4.787 4.170 -0.000 0.000 0.292 116 I C -0.130 175.637 176.117 -0.583 0.000 1.267 116 I CA 0.657 61.583 61.300 -0.624 0.000 1.036 116 I CB 1.375 39.224 38.000 -0.250 0.000 1.281 116 I HN 1.032 nan 8.210 nan 0.000 0.423 117 G N 5.701 114.272 108.800 -0.382 0.000 2.451 117 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.208 117 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.208 117 G C -0.503 174.386 174.900 -0.019 0.000 1.248 117 G CA 0.249 45.256 45.100 -0.154 0.000 0.989 117 G HN 1.026 nan 8.290 nan 0.000 0.559 118 D N -0.529 119.901 120.400 0.050 0.000 2.513 118 D HA 0.319 4.959 4.640 -0.000 0.000 0.222 118 D C 1.309 177.676 176.300 0.111 0.000 1.210 118 D CA 1.007 55.067 54.000 0.099 0.000 0.825 118 D CB -0.359 40.474 40.800 0.055 0.000 1.037 118 D HN 0.992 nan 8.370 nan 0.000 0.506 119 S N 0.014 115.794 115.700 0.133 0.000 2.587 119 S HA 0.424 4.894 4.470 -0.000 0.000 0.260 119 S C 0.380 175.068 174.600 0.148 0.000 1.353 119 S CA -0.509 57.771 58.200 0.134 0.000 0.995 119 S CB 1.217 64.488 63.200 0.119 0.000 0.912 119 S HN 0.220 nan 8.310 nan 0.000 0.568 120 R N -0.795 119.745 120.500 0.068 0.000 2.771 120 R HA 0.670 5.010 4.340 -0.000 0.000 0.274 120 R C -0.330 175.932 176.300 -0.063 0.000 0.987 120 R CA -0.715 55.330 56.100 -0.093 0.000 0.908 120 R CB 2.363 32.572 30.300 -0.152 0.000 1.213 120 R HN 0.847 nan 8.270 nan 0.000 0.468 121 G N 1.153 109.829 108.800 -0.205 0.000 2.495 121 G HA2 0.618 4.578 3.960 -0.000 0.000 0.318 121 G HA3 0.618 4.578 3.960 -0.000 0.000 0.318 121 G C -1.572 173.228 174.900 -0.165 0.000 1.257 121 G CA -0.264 44.800 45.100 -0.060 0.000 0.962 121 G HN 0.372 nan 8.290 nan 0.000 0.483 122 Y N -0.055 120.284 120.300 0.064 0.000 2.545 122 Y HA 0.600 5.150 4.550 -0.000 0.000 0.348 122 Y C -0.314 175.613 175.900 0.045 0.000 1.002 122 Y CA -1.017 57.105 58.100 0.037 0.000 1.039 122 Y CB 2.824 41.294 38.460 0.017 0.000 1.271 122 Y HN 0.566 nan 8.280 nan 0.000 0.467 123 L N 3.692 124.997 121.223 0.136 0.000 2.341 123 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 123 L C -1.859 174.960 176.870 -0.084 0.000 1.005 123 L CA -0.826 53.951 54.840 -0.106 0.000 0.818 123 L CB 1.472 43.470 42.059 -0.101 0.000 1.259 123 L HN 0.589 nan 8.230 nan 0.000 0.418 124 L N 5.806 126.926 121.223 -0.173 0.000 2.295 124 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 124 L C -0.825 175.966 176.870 -0.132 0.000 1.018 124 L CA -0.045 54.729 54.840 -0.109 0.000 0.841 124 L CB 0.641 42.647 42.059 -0.088 0.000 1.218 124 L HN 0.824 nan 8.230 nan 0.000 0.424 125 R N 3.988 124.436 120.500 -0.086 0.000 2.575 125 R HA 0.360 4.700 4.340 -0.000 0.000 0.293 125 R C -0.923 175.357 176.300 -0.033 0.000 0.983 125 R CA -0.388 55.673 56.100 -0.065 0.000 0.887 125 R CB 1.112 31.377 30.300 -0.058 0.000 1.184 125 R HN 0.721 nan 8.270 nan 0.000 0.445 126 D N 3.479 123.865 120.400 -0.024 0.000 2.689 126 D HA -0.189 4.451 4.640 -0.000 0.000 0.237 126 D C 0.750 177.042 176.300 -0.013 0.000 1.148 126 D CA 1.868 55.861 54.000 -0.012 0.000 0.656 126 D CB -1.043 39.755 40.800 -0.005 0.000 1.050 126 D HN 1.081 nan 8.370 nan 0.000 0.426 127 G N 0.022 108.811 108.800 -0.019 0.000 2.189 127 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 127 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 127 G C 0.137 175.027 174.900 -0.016 0.000 0.975 127 G CA 0.726 45.815 45.100 -0.018 0.000 0.644 127 G HN 0.614 nan 8.290 nan 0.000 0.537 128 E N -0.044 120.146 120.200 -0.015 0.000 2.133 128 E HA 0.598 4.947 4.350 -0.000 0.000 0.274 128 E C -0.390 176.207 176.600 -0.005 0.000 0.930 128 E CA -1.027 55.369 56.400 -0.007 0.000 0.770 128 E CB 0.782 30.481 29.700 -0.002 0.000 1.104 128 E HN 0.207 nan 8.360 nan 0.000 0.403 129 L N 4.218 125.445 121.223 0.007 0.000 2.292 129 L HA 0.417 4.756 4.340 -0.000 0.000 0.284 129 L C -0.944 175.975 176.870 0.081 0.000 1.065 129 L CA 0.332 55.192 54.840 0.034 0.000 0.806 129 L CB 1.620 43.687 42.059 0.013 0.000 1.175 129 L HN 0.494 nan 8.230 nan 0.000 0.431 130 T N 4.705 119.328 114.554 0.115 0.000 2.879 130 T HA 0.252 4.602 4.350 -0.000 0.000 0.290 130 T C -0.819 173.946 174.700 0.107 0.000 0.993 130 T CA -0.392 61.763 62.100 0.091 0.000 0.975 130 T CB 1.334 70.224 68.868 0.036 0.000 0.981 130 T HN 0.621 nan 8.240 nan 0.000 0.439 131 Q N 3.480 123.285 119.800 0.007 0.000 2.296 131 Q HA 0.290 4.630 4.340 -0.000 0.000 0.263 131 Q C 0.963 176.844 176.000 -0.200 0.000 1.026 131 Q CA -0.264 55.364 55.803 -0.291 0.000 0.912 131 Q CB 0.285 28.784 28.738 -0.399 0.000 1.198 131 Q HN 0.845 nan 8.270 nan 0.000 0.407 132 I N 0.356 120.807 120.570 -0.197 0.000 3.860 132 I HA 0.172 4.341 4.170 -0.000 0.000 0.319 132 I C 0.311 176.315 176.117 -0.188 0.000 1.279 132 I CA -0.284 60.941 61.300 -0.125 0.000 1.220 132 I CB 0.238 38.217 38.000 -0.035 0.000 1.027 132 I HN 0.377 nan 8.210 nan 0.000 0.428 133 T N -0.288 114.074 114.554 -0.319 0.000 2.952 133 T HA 0.433 4.783 4.350 -0.000 0.000 0.286 133 T C -0.477 174.007 174.700 -0.360 0.000 1.024 133 T CA -0.775 61.041 62.100 -0.474 0.000 1.029 133 T CB 2.626 70.920 68.868 -0.957 0.000 1.094 133 T HN 0.221 nan 8.240 nan 0.000 0.515 134 K N 1.027 121.266 120.400 -0.268 0.000 2.307 134 K HA 0.327 4.647 4.320 -0.000 0.000 0.263 134 K C -1.126 175.492 176.600 0.029 0.000 0.973 134 K CA -0.640 55.591 56.287 -0.093 0.000 0.846 134 K CB 0.720 33.206 32.500 -0.024 0.000 1.100 134 K HN 0.547 nan 8.250 nan 0.000 0.438 135 D N 2.880 123.282 120.400 0.002 0.000 2.458 135 D HA -0.010 4.630 4.640 -0.000 0.000 0.243 135 D C -0.631 175.706 176.300 0.063 0.000 1.146 135 D CA 0.618 54.654 54.000 0.062 0.000 0.877 135 D CB 0.694 41.495 40.800 0.001 0.000 1.176 135 D HN 0.352 nan 8.370 nan 0.000 0.461 136 D N 2.089 122.536 120.400 0.078 0.000 2.631 136 D HA 0.103 4.743 4.640 -0.000 0.000 0.227 136 D C 0.221 176.538 176.300 0.029 0.000 1.146 136 D CA -0.100 53.919 54.000 0.032 0.000 1.009 136 D CB 0.077 40.880 40.800 0.005 0.000 1.057 136 D HN 0.299 nan 8.370 nan 0.000 0.509 137 T N -2.976 111.591 114.554 0.021 0.000 2.930 137 T HA 0.271 4.621 4.350 -0.000 0.000 0.290 137 T C 0.980 175.706 174.700 0.043 0.000 1.052 137 T CA -0.837 61.286 62.100 0.038 0.000 1.017 137 T CB 1.379 70.258 68.868 0.018 0.000 1.137 137 T HN -0.030 nan 8.240 nan 0.000 0.511 138 F N 1.812 121.715 119.950 -0.078 0.000 2.102 138 F HA -0.070 4.457 4.527 -0.000 0.000 0.298 138 F C 2.305 178.013 175.800 -0.153 0.000 1.105 138 F CA 2.148 60.083 58.000 -0.110 0.000 1.239 138 F CB -0.707 38.216 39.000 -0.128 0.000 0.991 138 F HN 0.460 nan 8.300 nan 0.000 0.474 139 V N -1.214 118.557 119.914 -0.238 0.000 2.626 139 V HA -0.231 3.889 4.120 -0.000 0.000 0.252 139 V C 2.169 178.108 176.094 -0.259 0.000 1.067 139 V CA 1.810 63.908 62.300 -0.337 0.000 1.081 139 V CB -1.340 30.359 31.823 -0.207 0.000 0.686 139 V HN 0.430 nan 8.190 nan 0.000 0.468 140 Q N 1.397 121.093 119.800 -0.173 0.000 2.079 140 Q HA -0.119 4.220 4.340 -0.000 0.000 0.200 140 Q C 2.213 178.121 176.000 -0.154 0.000 0.974 140 Q CA 2.672 58.396 55.803 -0.131 0.000 0.840 140 Q CB -0.977 27.715 28.738 -0.077 0.000 0.898 140 Q HN 0.703 nan 8.270 nan 0.000 0.430 141 T N 0.845 115.284 114.554 -0.193 0.000 2.720 141 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 141 T C 1.670 176.218 174.700 -0.254 0.000 1.037 141 T CA 1.440 63.421 62.100 -0.198 0.000 1.144 141 T CB -0.262 68.491 68.868 -0.191 0.000 0.864 141 T HN 0.236 nan 8.240 nan 0.000 0.444 142 L N 0.592 121.575 121.223 -0.400 0.000 2.093 142 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 142 L C 2.655 179.408 176.870 -0.194 0.000 1.085 142 L CA 0.786 55.421 54.840 -0.342 0.000 0.755 142 L CB -0.660 41.122 42.059 -0.462 0.000 0.904 142 L HN 0.140 nan 8.230 nan 0.000 0.435 143 V N -0.177 119.633 119.914 -0.172 0.000 2.427 143 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 143 V C 2.034 178.078 176.094 -0.085 0.000 1.051 143 V CA 1.753 63.989 62.300 -0.108 0.000 1.048 143 V CB -0.467 31.299 31.823 -0.095 0.000 0.666 143 V HN 0.419 nan 8.190 nan 0.000 0.456 144 D N 0.003 120.347 120.400 -0.092 0.000 2.144 144 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 144 D C 2.119 178.382 176.300 -0.061 0.000 0.978 144 D CA 1.107 55.066 54.000 -0.068 0.000 0.833 144 D CB -0.144 40.616 40.800 -0.066 0.000 0.961 144 D HN 0.524 nan 8.370 nan 0.000 0.470 145 E N -0.439 119.716 120.200 -0.076 0.000 2.502 145 E HA 0.155 4.504 4.350 -0.000 0.000 0.194 145 E C 1.014 177.585 176.600 -0.049 0.000 1.062 145 E CA 0.311 56.675 56.400 -0.061 0.000 0.867 145 E CB 0.240 29.896 29.700 -0.073 0.000 0.888 145 E HN 0.265 nan 8.360 nan 0.000 0.510 146 G N 1.906 110.676 108.800 -0.051 0.000 2.160 146 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.251 146 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.251 146 G C 0.816 175.696 174.900 -0.034 0.000 1.008 146 G CA 0.582 45.660 45.100 -0.037 0.000 0.724 146 G HN 0.268 nan 8.290 nan 0.000 0.514 147 R N -0.552 119.919 120.500 -0.049 0.000 2.173 147 R HA 0.395 4.735 4.340 -0.000 0.000 0.208 147 R C 1.613 177.898 176.300 -0.025 0.000 1.035 147 R CA 1.363 57.440 56.100 -0.037 0.000 1.004 147 R CB 0.183 30.452 30.300 -0.052 0.000 0.917 147 R HN 0.778 nan 8.270 nan 0.000 0.462 148 I N -3.140 117.406 120.570 -0.039 0.000 3.264 148 I HA 0.455 4.625 4.170 -0.000 0.000 0.315 148 I C -0.381 175.725 176.117 -0.017 0.000 1.154 148 I CA -1.193 60.098 61.300 -0.014 0.000 0.962 148 I CB 2.272 40.274 38.000 0.002 0.000 1.265 148 I HN -0.191 nan 8.210 nan 0.000 0.463 149 T N -1.398 113.158 114.554 0.004 0.000 2.943 149 T HA 0.546 4.896 4.350 -0.000 0.000 0.284 149 T C -2.083 172.625 174.700 0.015 0.000 1.015 149 T CA -1.842 60.264 62.100 0.009 0.000 1.042 149 T CB 1.480 70.362 68.868 0.022 0.000 1.055 149 T HN 0.503 nan 8.240 nan 0.000 0.500 150 P HA -0.043 nan 4.420 nan 0.000 0.216 150 P C 1.739 179.114 177.300 0.125 0.000 1.150 150 P CA 2.018 65.138 63.100 0.034 0.000 0.843 150 P CB -0.204 31.526 31.700 0.051 0.000 0.787 151 E N 0.479 120.762 120.200 0.138 0.000 2.107 151 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 151 E C 1.853 178.555 176.600 0.170 0.000 0.982 151 E CA 1.303 57.815 56.400 0.186 0.000 0.809 151 E CB -1.438 nan 29.700 nan 0.000 0.756 151 E HN 0.462 nan 8.360 nan 0.000 0.459 152 E N -0.186 120.077 120.200 0.105 0.000 2.204 152 E HA 0.036 4.386 4.350 -0.000 0.000 0.194 152 E C 2.389 179.059 176.600 0.116 0.000 0.989 152 E CA 0.595 57.054 56.400 0.098 0.000 0.824 152 E CB -0.081 29.664 29.700 0.075 0.000 0.756 152 E HN 0.536 nan 8.360 nan 0.000 0.477 153 A N 1.152 124.011 122.820 0.065 0.000 1.969 153 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 153 A C 1.719 179.302 177.584 -0.003 0.000 1.169 153 A CA 1.021 53.058 52.037 0.000 0.000 0.635 153 A CB -0.553 18.373 19.000 -0.123 0.000 0.810 153 A HN 0.276 nan 8.150 nan 0.000 0.445 154 H N -0.682 118.426 119.070 0.064 0.000 2.491 154 H HA -0.037 4.519 4.556 -0.000 0.000 0.290 154 H C 2.351 177.720 175.328 0.068 0.000 1.050 154 H CA 1.463 57.547 56.048 0.059 0.000 1.309 154 H CB 0.018 29.804 29.762 0.041 0.000 1.392 154 H HN 0.628 nan 8.280 nan 0.000 0.554 155 S N 0.221 116.027 115.700 0.177 0.000 2.523 155 S HA -0.027 4.443 4.470 -0.000 0.000 0.217 155 S C 0.890 175.554 174.600 0.107 0.000 0.996 155 S CA -0.360 57.911 58.200 0.118 0.000 0.921 155 S CB 0.087 63.336 63.200 0.082 0.000 0.829 155 S HN 0.247 nan 8.310 nan 0.000 0.495 156 H N 2.766 121.872 119.070 0.059 0.000 2.964 156 H HA 0.119 4.675 4.556 -0.000 0.000 0.328 156 H C -1.812 173.555 175.328 0.065 0.000 1.030 156 H CA -1.181 54.907 56.048 0.067 0.000 1.445 156 H CB 1.444 31.256 29.762 0.083 0.000 1.449 156 H HN 0.029 nan 8.280 nan 0.000 0.581 157 P HA -0.125 nan 4.420 nan 0.000 0.219 157 P C 0.627 178.044 177.300 0.194 0.000 1.146 157 P CA 1.148 64.309 63.100 0.102 0.000 0.808 157 P CB 0.408 32.112 31.700 0.006 0.000 0.779 158 Q N -0.595 119.452 119.800 0.412 0.000 2.211 158 Q HA 0.113 4.453 4.340 -0.000 0.000 0.231 158 Q C 1.679 177.788 176.000 0.181 0.000 0.865 158 Q CA -0.036 55.903 55.803 0.227 0.000 0.997 158 Q CB -0.144 28.667 28.738 0.122 0.000 1.101 158 Q HN 0.482 nan 8.270 nan 0.000 0.468 159 R N -1.138 119.468 120.500 0.176 0.000 2.152 159 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 159 R C 1.670 178.003 176.300 0.054 0.000 1.117 159 R CA 1.530 57.683 56.100 0.088 0.000 0.981 159 R CB -0.199 30.149 30.300 0.080 0.000 0.870 159 R HN -0.055 nan 8.270 nan 0.000 0.451 160 S N 0.399 116.137 115.700 0.062 0.000 2.575 160 S HA 0.117 4.587 4.470 -0.000 0.000 0.215 160 S C 0.433 175.059 174.600 0.044 0.000 0.966 160 S CA -0.657 57.571 58.200 0.046 0.000 0.911 160 S CB -0.086 63.140 63.200 0.043 0.000 0.780 160 S HN 0.274 nan 8.310 nan 0.000 0.514 161 L N 2.941 124.197 121.223 0.055 0.000 2.562 161 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 161 L C 0.036 176.936 176.870 0.050 0.000 1.167 161 L CA 0.399 55.263 54.840 0.039 0.000 0.917 161 L CB -0.195 41.873 42.059 0.016 0.000 1.187 161 L HN 0.300 nan 8.230 nan 0.000 0.482 165 A N 2.156 124.958 122.820 -0.029 0.000 2.564 165 A HA 0.608 4.928 4.320 -0.000 0.000 0.291 165 A C -1.606 175.960 177.584 -0.030 0.000 1.102 165 A CA -0.840 51.173 52.037 -0.039 0.000 0.660 165 A CB 1.255 20.241 19.000 -0.023 0.000 1.283 165 A HN 0.483 nan 8.150 nan 0.000 0.430 166 L N 1.670 122.869 121.223 -0.040 0.000 2.325 166 L HA 0.374 4.713 4.340 -0.000 0.000 0.284 166 L C 1.079 177.931 176.870 -0.030 0.000 1.089 166 L CA 0.527 55.345 54.840 -0.037 0.000 0.836 166 L CB 0.686 42.716 42.059 -0.049 0.000 1.184 166 L HN 0.943 nan 8.230 nan 0.000 0.444 167 T N -2.499 112.040 114.554 -0.025 0.000 3.111 167 T HA 0.284 4.634 4.350 -0.000 0.000 0.284 167 T C 1.076 175.660 174.700 -0.193 0.000 0.983 167 T CA 0.241 62.317 62.100 -0.041 0.000 0.900 167 T CB 0.802 69.715 68.868 0.074 0.000 1.132 167 T HN 0.819 nan 8.240 nan 0.000 0.531 168 G N 1.357 110.038 108.800 -0.198 0.000 2.157 168 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.239 168 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.239 168 G C -0.062 174.605 174.900 -0.388 0.000 0.982 168 G CA 0.105 45.030 45.100 -0.292 0.000 0.650 168 G HN 0.710 nan 8.290 nan 0.000 0.527 169 H N 0.449 119.509 119.070 -0.016 0.000 2.810 169 H HA 0.460 5.016 4.556 -0.000 0.000 0.316 169 H C 0.629 175.947 175.328 -0.017 0.000 1.426 169 H CA -0.185 55.854 56.048 -0.015 0.000 1.413 169 H CB 0.534 30.288 29.762 -0.013 0.000 1.874 169 H HN 0.595 nan 8.280 nan 0.000 0.737 170 E N 0.952 121.232 120.200 0.135 0.000 2.480 170 E HA 0.321 4.671 4.350 -0.000 0.000 0.258 170 E C -0.215 176.409 176.600 0.039 0.000 0.984 170 E CA -0.271 56.163 56.400 0.057 0.000 0.930 170 E CB 0.375 30.097 29.700 0.037 0.000 0.936 170 E HN 0.343 nan 8.360 nan 0.000 0.466 171 V N -0.504 119.419 119.914 0.015 0.000 3.007 171 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 171 V C -0.920 175.168 176.094 -0.010 0.000 1.120 171 V CA -1.090 61.210 62.300 -0.000 0.000 0.980 171 V CB 2.317 34.133 31.823 -0.011 0.000 1.033 171 V HN 0.671 nan 8.190 nan 0.000 0.429 172 E N 3.081 123.271 120.200 -0.016 0.000 2.675 172 E HA 0.440 4.790 4.350 -0.000 0.000 0.236 172 E C -2.725 173.860 176.600 -0.024 0.000 1.059 172 E CA -1.151 55.239 56.400 -0.017 0.000 0.775 172 E CB 1.509 31.202 29.700 -0.012 0.000 1.356 172 E HN 0.835 nan 8.360 nan 0.000 0.403 173 P HA 0.157 nan 4.420 nan 0.000 0.274 173 P C -0.030 177.259 177.300 -0.017 0.000 1.246 173 P CA -0.366 62.709 63.100 -0.041 0.000 0.795 173 P CB 0.739 32.407 31.700 -0.053 0.000 1.006 174 T N 1.742 116.299 114.554 0.005 0.000 2.853 174 T HA 0.260 4.610 4.350 -0.000 0.000 0.298 174 T C 0.167 174.875 174.700 0.012 0.000 0.978 174 T CA 0.322 62.437 62.100 0.026 0.000 1.152 174 T CB -0.381 68.534 68.868 0.078 0.000 0.914 174 T HN 0.200 nan 8.240 nan 0.000 0.539 175 L N 3.359 124.580 121.223 -0.003 0.000 2.406 175 L HA 0.653 4.993 4.340 -0.000 0.000 0.272 175 L C 0.204 177.062 176.870 -0.020 0.000 0.980 175 L CA -0.414 54.416 54.840 -0.016 0.000 0.831 175 L CB 2.217 44.263 42.059 -0.021 0.000 1.253 175 L HN 0.661 nan 8.230 nan 0.000 0.406 179 E N 0.495 120.723 120.200 0.047 0.000 2.338 179 E HA 0.604 4.954 4.350 -0.000 0.000 0.272 179 E C -0.475 176.195 176.600 0.117 0.000 1.029 179 E CA 0.068 56.507 56.400 0.065 0.000 0.872 179 E CB 1.032 30.765 29.700 0.055 0.000 1.015 179 E HN 0.664 nan 8.360 nan 0.000 0.417 180 A N 3.342 126.247 122.820 0.141 0.000 2.304 180 A HA 0.706 5.026 4.320 -0.000 0.000 0.314 180 A C 0.012 177.689 177.584 0.156 0.000 1.187 180 A CA -0.587 51.591 52.037 0.235 0.000 0.810 180 A CB 0.724 19.916 19.000 0.319 0.000 1.183 180 A HN 0.623 nan 8.150 nan 0.000 0.487 181 R N 1.181 121.764 120.500 0.138 0.000 2.787 181 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 181 R C 0.114 176.414 176.300 -0.001 0.000 0.993 181 R CA -0.611 55.517 56.100 0.047 0.000 0.993 181 R CB 1.989 32.312 30.300 0.039 0.000 1.155 181 R HN 0.841 nan 8.270 nan 0.000 0.486 182 A N 0.454 123.203 122.820 -0.118 0.000 2.462 182 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 182 A C 1.157 178.704 177.584 -0.061 0.000 1.076 182 A CA 0.918 52.844 52.037 -0.184 0.000 0.773 182 A CB -0.271 18.415 19.000 -0.523 0.000 1.010 182 A HN 0.911 nan 8.150 nan 0.000 0.493 183 G N 1.605 110.384 108.800 -0.036 0.000 2.268 183 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.240 183 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.240 183 G C 0.045 174.929 174.900 -0.028 0.000 1.010 183 G CA 0.315 45.407 45.100 -0.015 0.000 0.618 183 G HN 0.842 nan 8.290 nan 0.000 0.516 184 D N 0.700 121.085 120.400 -0.025 0.000 2.472 184 D HA 0.444 5.084 4.640 -0.000 0.000 0.237 184 D C 0.761 176.994 176.300 -0.111 0.000 1.141 184 D CA 0.426 54.366 54.000 -0.099 0.000 0.875 184 D CB 0.692 41.475 40.800 -0.029 0.000 1.192 184 D HN 0.611 nan 8.370 nan 0.000 0.450 185 R N 1.883 122.243 120.500 -0.234 0.000 2.534 185 R HA 0.376 4.716 4.340 -0.000 0.000 0.301 185 R C -1.418 174.704 176.300 -0.296 0.000 0.961 185 R CA -0.646 55.372 56.100 -0.137 0.000 0.871 185 R CB 0.695 30.954 30.300 -0.067 0.000 1.170 185 R HN 0.335 nan 8.270 nan 0.000 0.446 186 Y N 3.462 123.825 120.300 0.106 0.000 2.409 186 Y HA 0.485 5.035 4.550 -0.000 0.000 0.339 186 Y C -0.605 175.374 175.900 0.131 0.000 1.033 186 Y CA -0.960 57.228 58.100 0.146 0.000 1.094 186 Y CB 2.049 40.641 38.460 0.220 0.000 1.210 186 Y HN 0.443 nan 8.280 nan 0.000 0.456 187 L N 4.343 125.741 121.223 0.292 0.000 2.381 187 L HA 0.640 4.980 4.340 -0.000 0.000 0.274 187 L C -1.848 175.189 176.870 0.279 0.000 0.988 187 L CA -0.609 54.371 54.840 0.233 0.000 0.824 187 L CB 1.184 43.325 42.059 0.138 0.000 1.263 187 L HN 0.553 nan 8.230 nan 0.000 0.410 188 L N 5.193 126.544 121.223 0.212 0.000 2.317 188 L HA 0.784 5.124 4.340 -0.000 0.000 0.281 188 L C -0.590 176.377 176.870 0.161 0.000 1.024 188 L CA -0.747 54.201 54.840 0.179 0.000 0.810 188 L CB 1.707 43.849 42.059 0.138 0.000 1.240 188 L HN 0.885 nan 8.230 nan 0.000 0.427 189 C N -0.071 119.327 119.300 0.163 0.000 3.086 189 C HA 0.753 5.213 4.460 -0.000 0.000 0.311 189 C C 0.310 175.370 174.990 0.116 0.000 1.260 189 C CA -0.897 58.201 59.018 0.134 0.000 1.426 189 C CB 1.203 29.033 27.740 0.150 0.000 1.826 189 C HN 0.884 nan 8.230 nan 0.000 0.474 190 S N 0.587 116.341 115.700 0.089 0.000 2.645 190 S HA 0.351 4.821 4.470 -0.000 0.000 0.266 190 S C 0.825 175.472 174.600 0.078 0.000 1.258 190 S CA 0.534 58.780 58.200 0.076 0.000 0.990 190 S CB 0.843 64.077 63.200 0.057 0.000 0.967 190 S HN 0.987 nan 8.310 nan 0.000 0.556 191 D N 0.000 120.441 120.400 0.068 0.000 2.378 191 D HA 0.003 4.643 4.640 -0.000 0.000 0.222 191 D C 1.653 177.986 176.300 0.056 0.000 0.980 191 D CA 0.979 55.018 54.000 0.065 0.000 0.907 191 D CB -1.077 39.756 40.800 0.055 0.000 0.899 191 D HN 0.691 nan 8.370 nan 0.000 0.527 192 G N 0.336 109.164 108.800 0.048 0.000 2.498 192 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 192 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 192 G C 1.382 176.304 174.900 0.037 0.000 1.119 192 G CA 0.849 45.972 45.100 0.038 0.000 0.766 192 G HN 0.362 nan 8.290 nan 0.000 0.552 193 L N 1.111 122.363 121.223 0.048 0.000 2.185 193 L HA 0.167 4.507 4.340 -0.000 0.000 0.198 193 L C 2.900 179.803 176.870 0.055 0.000 1.079 193 L CA 2.327 57.192 54.840 0.043 0.000 0.780 193 L CB -0.540 41.547 42.059 0.046 0.000 0.955 193 L HN 0.184 nan 8.230 nan 0.000 0.462 194 S N -1.619 114.132 115.700 0.084 0.000 2.489 194 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 194 S C 1.495 176.151 174.600 0.094 0.000 0.995 194 S CA 0.636 58.901 58.200 0.107 0.000 0.934 194 S CB -0.620 62.678 63.200 0.164 0.000 0.771 194 S HN 0.445 nan 8.310 nan 0.000 0.522 195 D N 3.092 123.537 120.400 0.075 0.000 2.077 195 D HA -0.005 4.635 4.640 -0.000 0.000 0.196 195 D C -0.418 175.925 176.300 0.072 0.000 0.986 195 D CA 1.269 55.311 54.000 0.071 0.000 0.829 195 D CB -1.463 39.371 40.800 0.056 0.000 0.983 195 D HN 0.421 nan 8.370 nan 0.000 0.453 196 P HA 0.029 nan 4.420 nan 0.000 0.231 196 P C -0.100 177.223 177.300 0.038 0.000 1.168 196 P CA 0.499 63.625 63.100 0.043 0.000 0.779 196 P CB 0.611 32.328 31.700 0.028 0.000 0.844 197 V N 0.971 120.909 119.914 0.041 0.000 2.444 197 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 197 V C 0.644 176.759 176.094 0.035 0.000 1.022 197 V CA -0.844 61.470 62.300 0.024 0.000 0.850 197 V CB 1.524 33.349 31.823 0.004 0.000 0.992 197 V HN 0.111 nan 8.190 nan 0.000 0.426 198 S N 2.035 117.749 115.700 0.023 0.000 2.593 198 S HA 0.139 4.609 4.470 -0.000 0.000 0.269 198 S C 0.709 175.316 174.600 0.011 0.000 1.334 198 S CA -0.294 57.925 58.200 0.031 0.000 1.015 198 S CB 0.871 64.069 63.200 -0.005 0.000 0.912 198 S HN 0.672 nan 8.310 nan 0.000 0.541 199 D N 0.878 121.298 120.400 0.033 0.000 2.218 199 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 199 D C 1.754 178.030 176.300 -0.039 0.000 0.976 199 D CA 1.301 55.297 54.000 -0.006 0.000 0.853 199 D CB -0.172 40.670 40.800 0.071 0.000 0.939 199 D HN 0.773 nan 8.370 nan 0.000 0.481 200 E N -0.343 119.844 120.200 -0.021 0.000 2.047 200 E HA -0.099 4.250 4.350 -0.000 0.000 0.191 200 E C 1.922 178.499 176.600 -0.038 0.000 0.987 200 E CA 1.216 57.599 56.400 -0.028 0.000 0.799 200 E CB 0.086 29.772 29.700 -0.022 0.000 0.752 200 E HN 0.187 nan 8.360 nan 0.000 0.449 201 T N 1.349 115.881 114.554 -0.037 0.000 2.746 201 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 201 T C 1.964 176.630 174.700 -0.057 0.000 1.039 201 T CA 0.818 62.895 62.100 -0.039 0.000 1.142 201 T CB -0.170 68.681 68.868 -0.030 0.000 0.866 201 T HN 0.104 nan 8.240 nan 0.000 0.444 202 I N 0.750 121.271 120.570 -0.081 0.000 2.208 202 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 202 I C 2.329 178.368 176.117 -0.130 0.000 1.097 202 I CA 0.860 62.083 61.300 -0.129 0.000 1.363 202 I CB -0.353 37.511 38.000 -0.227 0.000 1.051 202 I HN 0.177 nan 8.210 nan 0.000 0.413 203 L N 1.028 122.182 121.223 -0.116 0.000 2.042 203 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 203 L C 2.497 179.329 176.870 -0.062 0.000 1.076 203 L CA 1.912 56.697 54.840 -0.091 0.000 0.749 203 L CB -0.784 41.236 42.059 -0.066 0.000 0.893 203 L HN 0.078 nan 8.230 nan 0.000 0.432 204 E N -0.391 119.779 120.200 -0.050 0.000 2.077 204 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 204 E C 2.342 178.922 176.600 -0.033 0.000 0.989 204 E CA 1.059 57.438 56.400 -0.036 0.000 0.800 204 E CB -1.041 28.642 29.700 -0.029 0.000 0.746 204 E HN 0.791 nan 8.360 nan 0.000 0.452 205 A N 0.258 123.055 122.820 -0.040 0.000 2.015 205 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 205 A C 2.163 179.728 177.584 -0.031 0.000 1.163 205 A CA 1.012 53.031 52.037 -0.031 0.000 0.646 205 A CB -0.440 18.538 19.000 -0.035 0.000 0.806 205 A HN 0.396 nan 8.150 nan 0.000 0.448 206 L N -0.330 120.865 121.223 -0.047 0.000 2.599 206 L HA -0.063 4.277 4.340 -0.000 0.000 0.230 206 L C 2.014 178.865 176.870 -0.032 0.000 1.141 206 L CA 0.169 54.983 54.840 -0.043 0.000 0.877 206 L CB -0.148 41.870 42.059 -0.068 0.000 1.009 206 L HN 0.367 nan 8.230 nan 0.000 0.447 207 Q N 0.166 119.949 119.800 -0.028 0.000 2.378 207 Q HA 0.104 4.444 4.340 -0.000 0.000 0.205 207 Q C 0.872 176.864 176.000 -0.014 0.000 0.954 207 Q CA 0.452 56.242 55.803 -0.021 0.000 0.901 207 Q CB 0.192 28.918 28.738 -0.020 0.000 0.981 207 Q HN 0.472 nan 8.270 nan 0.000 0.483 208 I N 3.615 124.178 120.570 -0.011 0.000 2.664 208 I HA -0.080 4.090 4.170 -0.000 0.000 0.284 208 I C -1.241 174.873 176.117 -0.005 0.000 1.154 208 I CA -1.017 60.280 61.300 -0.005 0.000 1.402 208 I CB 0.400 38.401 38.000 0.003 0.000 1.395 208 I HN -0.064 nan 8.210 nan 0.000 0.545 209 P HA -0.158 nan 4.420 nan 0.000 0.216 209 P C -0.160 177.134 177.300 -0.009 0.000 1.153 209 P CA 1.358 64.453 63.100 -0.008 0.000 0.858 209 P CB 0.154 31.849 31.700 -0.009 0.000 0.789 210 E N -0.546 119.648 120.200 -0.010 0.000 2.200 210 E HA 0.087 4.437 4.350 -0.000 0.000 0.283 210 E C 1.288 177.883 176.600 -0.007 0.000 1.015 210 E CA -0.351 56.040 56.400 -0.015 0.000 0.819 210 E CB 1.477 31.164 29.700 -0.021 0.000 1.081 210 E HN -0.080 nan 8.360 nan 0.000 0.397 211 V N 1.335 121.243 119.914 -0.010 0.000 2.392 211 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 211 V C 1.902 178.004 176.094 0.014 0.000 1.059 211 V CA 2.132 64.436 62.300 0.007 0.000 1.051 211 V CB -0.810 31.019 31.823 0.010 0.000 0.658 211 V HN 0.713 nan 8.190 nan 0.000 0.455 212 A N 0.404 123.222 122.820 -0.003 0.000 1.930 212 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 212 A C 2.330 179.935 177.584 0.036 0.000 1.175 212 A CA 2.278 54.320 52.037 0.008 0.000 0.627 212 A CB -0.976 18.009 19.000 -0.024 0.000 0.815 212 A HN 0.829 nan 8.150 nan 0.000 0.443 213 E N -0.657 119.556 120.200 0.022 0.000 2.107 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 213 E C 2.236 178.882 176.600 0.076 0.000 0.982 213 E CA 1.604 58.032 56.400 0.047 0.000 0.809 213 E CB -1.049 28.659 29.700 0.014 0.000 0.756 213 E HN 0.623 nan 8.360 nan 0.000 0.459 214 S N -0.404 115.322 115.700 0.044 0.000 2.356 214 S HA 0.013 4.483 4.470 -0.000 0.000 0.223 214 S C 2.460 177.084 174.600 0.040 0.000 1.032 214 S CA 1.778 59.997 58.200 0.032 0.000 1.005 214 S CB -0.483 62.727 63.200 0.016 0.000 0.867 214 S HN 0.813 nan 8.310 nan 0.000 0.449 215 A N 0.416 123.268 122.820 0.054 0.000 1.877 215 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 215 A C 1.939 179.560 177.584 0.061 0.000 1.186 215 A CA 2.201 54.272 52.037 0.055 0.000 0.620 215 A CB -1.399 17.640 19.000 0.066 0.000 0.822 215 A HN 0.810 nan 8.150 nan 0.000 0.443 216 H N -0.518 118.554 119.070 0.003 0.000 2.352 216 H HA -0.149 4.406 4.556 -0.000 0.000 0.299 216 H C 2.199 177.527 175.328 0.000 0.000 1.097 216 H CA 2.158 58.207 56.048 0.002 0.000 1.311 216 H CB -0.027 29.734 29.762 -0.002 0.000 1.377 216 H HN 0.360 nan 8.280 nan 0.000 0.504 217 R N 0.471 120.979 120.500 0.012 0.000 2.075 217 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 217 R C 2.309 178.567 176.300 -0.070 0.000 1.126 217 R CA 1.530 57.608 56.100 -0.036 0.000 0.963 217 R CB -0.771 29.540 30.300 0.018 0.000 0.858 217 R HN 0.475 nan 8.270 nan 0.000 0.435 218 L N -0.042 121.153 121.223 -0.047 0.000 2.046 218 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 218 L C 2.122 178.956 176.870 -0.060 0.000 1.077 218 L CA 0.870 55.683 54.840 -0.045 0.000 0.747 218 L CB -0.499 41.545 42.059 -0.025 0.000 0.896 218 L HN 0.172 nan 8.230 nan 0.000 0.432 219 I N 0.603 121.122 120.570 -0.086 0.000 2.226 219 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 219 I C 3.067 179.108 176.117 -0.126 0.000 1.100 219 I CA 2.021 63.262 61.300 -0.098 0.000 1.374 219 I CB -1.571 36.357 38.000 -0.120 0.000 1.057 219 I HN 0.356 nan 8.210 nan 0.000 0.413 220 E N 1.087 121.172 120.200 -0.192 0.000 2.106 220 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 220 E C 2.261 178.812 176.600 -0.081 0.000 0.984 220 E CA 1.061 57.366 56.400 -0.159 0.000 0.806 220 E CB -0.875 28.712 29.700 -0.187 0.000 0.750 220 E HN 0.540 nan 8.360 nan 0.000 0.458 221 L N -0.303 120.880 121.223 -0.066 0.000 2.156 221 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 221 L C 3.106 179.959 176.870 -0.028 0.000 1.095 221 L CA 0.976 55.792 54.840 -0.039 0.000 0.770 221 L CB -0.230 41.808 42.059 -0.035 0.000 0.914 221 L HN 0.436 nan 8.230 nan 0.000 0.439 222 A N 0.355 123.157 122.820 -0.029 0.000 1.877 222 A HA -0.161 4.158 4.320 -0.000 0.000 0.216 222 A C 2.209 179.784 177.584 -0.014 0.000 1.186 222 A CA 1.475 53.503 52.037 -0.015 0.000 0.620 222 A CB -0.722 18.271 19.000 -0.011 0.000 0.822 222 A HN 0.368 nan 8.150 nan 0.000 0.443 223 L N -1.334 119.874 121.223 -0.025 0.000 2.141 223 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 223 L C 2.720 179.581 176.870 -0.015 0.000 1.094 223 L CA 1.340 56.168 54.840 -0.020 0.000 0.763 223 L CB -0.487 41.555 42.059 -0.028 0.000 0.908 223 L HN 0.409 nan 8.230 nan 0.000 0.437 224 R N 0.645 121.134 120.500 -0.019 0.000 2.120 224 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 224 R C 1.932 178.228 176.300 -0.007 0.000 1.123 224 R CA 1.264 57.356 56.100 -0.013 0.000 0.975 224 R CB -0.242 30.048 30.300 -0.016 0.000 0.866 224 R HN 0.377 nan 8.270 nan 0.000 0.446 225 G N -1.807 106.990 108.800 -0.005 0.000 3.181 225 G HA2 0.227 4.186 3.960 -0.000 0.000 0.219 225 G HA3 0.227 4.186 3.960 -0.000 0.000 0.219 225 G C 0.680 175.583 174.900 0.005 0.000 1.182 225 G CA 0.415 45.516 45.100 0.001 0.000 0.791 225 G HN 0.540 nan 8.290 nan 0.000 0.537 226 G N -1.193 107.609 108.800 0.003 0.000 2.428 226 G HA2 0.184 4.144 3.960 -0.000 0.000 0.199 226 G HA3 0.184 4.144 3.960 -0.000 0.000 0.199 226 G C 1.058 175.961 174.900 0.004 0.000 1.005 226 G CA 0.614 45.717 45.100 0.005 0.000 0.671 226 G HN 1.745 nan 8.290 nan 0.000 0.485 227 G N 0.906 109.709 108.800 0.004 0.000 2.371 227 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.299 227 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.299 227 G C -0.465 174.439 174.900 0.007 0.000 1.014 227 G CA 0.849 45.951 45.100 0.004 0.000 1.097 227 G HN 0.934 nan 8.290 nan 0.000 0.512 228 P HA 0.072 nan 4.420 nan 0.000 0.233 228 P C 0.398 177.705 177.300 0.012 0.000 1.167 228 P CA 1.294 64.402 63.100 0.012 0.000 0.770 228 P CB 0.626 32.335 31.700 0.016 0.000 0.837 229 D N -1.142 119.266 120.400 0.014 0.000 2.570 229 D HA 0.205 4.845 4.640 -0.000 0.000 0.244 229 D C -0.826 175.482 176.300 0.015 0.000 1.178 229 D CA -0.934 53.075 54.000 0.015 0.000 0.881 229 D CB 0.896 41.708 40.800 0.020 0.000 1.453 229 D HN -0.203 nan 8.370 nan 0.000 0.447 230 N N -0.060 118.650 118.700 0.015 0.000 2.356 230 N HA 0.237 4.977 4.740 -0.000 0.000 0.252 230 N C -0.653 174.870 175.510 0.021 0.000 1.241 230 N CA 0.018 53.078 53.050 0.017 0.000 0.861 230 N CB 1.155 39.653 38.487 0.019 0.000 1.075 230 N HN 0.113 nan 8.380 nan 0.000 0.461 231 V N 2.006 121.932 119.914 0.020 0.000 2.588 231 V HA 0.560 4.679 4.120 -0.000 0.000 0.304 231 V C -0.863 175.247 176.094 0.027 0.000 1.042 231 V CA -0.071 62.244 62.300 0.024 0.000 0.877 231 V CB 2.036 33.868 31.823 0.015 0.000 0.996 231 V HN 0.709 nan 8.190 nan 0.000 0.425 232 T N 5.768 120.344 114.554 0.038 0.000 2.933 232 T HA 0.715 5.064 4.350 -0.000 0.000 0.305 232 T C -0.879 173.855 174.700 0.055 0.000 1.092 232 T CA -0.357 61.770 62.100 0.044 0.000 1.008 232 T CB 1.635 70.532 68.868 0.048 0.000 1.102 232 T HN 1.325 nan 8.240 nan 0.000 0.469 233 V N -0.328 119.621 119.914 0.057 0.000 3.049 233 V HA 0.970 5.090 4.120 -0.000 0.000 0.309 233 V C -1.298 174.844 176.094 0.079 0.000 1.148 233 V CA -0.933 61.408 62.300 0.070 0.000 0.990 233 V CB 1.983 33.839 31.823 0.054 0.000 1.039 233 V HN 0.664 nan 8.190 nan 0.000 0.430 234 V N 3.221 123.194 119.914 0.099 0.000 2.483 234 V HA 0.644 4.763 4.120 -0.000 0.000 0.297 234 V C -0.360 175.812 176.094 0.130 0.000 1.027 234 V CA -0.471 61.897 62.300 0.113 0.000 0.855 234 V CB 1.724 33.617 31.823 0.117 0.000 0.995 234 V HN 0.841 nan 8.190 nan 0.000 0.424 235 V N 3.586 123.574 119.914 0.123 0.000 2.459 235 V HA 0.942 5.062 4.120 -0.000 0.000 0.295 235 V C 0.196 176.379 176.094 0.148 0.000 1.029 235 V CA -0.334 62.040 62.300 0.123 0.000 0.874 235 V CB 1.635 33.504 31.823 0.077 0.000 0.985 235 V HN 1.056 nan 8.190 nan 0.000 0.438 236 A N 3.385 126.312 122.820 0.179 0.000 2.486 236 A HA 0.831 5.151 4.320 -0.000 0.000 0.300 236 A C -1.540 176.142 177.584 0.163 0.000 1.048 236 A CA -0.645 51.500 52.037 0.179 0.000 0.696 236 A CB 1.677 20.797 19.000 0.199 0.000 1.278 236 A HN 0.687 nan 8.150 nan 0.000 0.405 237 D N 0.975 121.428 120.400 0.088 0.000 2.342 237 D HA 0.555 5.195 4.640 -0.000 0.000 0.243 237 D C -0.745 175.559 176.300 0.007 0.000 1.019 237 D CA -0.072 53.962 54.000 0.056 0.000 0.864 237 D CB 1.859 42.670 40.800 0.018 0.000 1.315 237 D HN 0.434 nan 8.370 nan 0.000 0.468 238 L N 1.662 122.892 121.223 0.013 0.000 2.282 238 L HA 0.389 4.729 4.340 -0.000 0.000 0.288 238 L C 0.414 177.253 176.870 -0.051 0.000 1.033 238 L CA -0.402 54.409 54.840 -0.048 0.000 0.807 238 L CB 1.025 43.074 42.059 -0.018 0.000 1.209 238 L HN 0.179 nan 8.230 nan 0.000 0.423 239 E N 1.457 121.621 120.200 -0.061 0.000 2.312 239 E HA 0.400 4.750 4.350 -0.000 0.000 0.267 239 E C -0.867 175.707 176.600 -0.043 0.000 0.894 239 E CA -0.974 55.404 56.400 -0.037 0.000 0.773 239 E CB 2.147 31.844 29.700 -0.004 0.000 1.241 239 E HN 0.442 nan 8.360 nan 0.000 0.432 240 H N 0.000 119.073 119.070 0.006 0.000 2.539 240 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 240 H CA 0.000 56.053 56.048 0.008 0.000 1.023 240 H CB 0.000 29.767 29.762 0.009 0.000 1.292 240 H HN 0.000 nan 8.280 nan 0.000 0.496