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 3lty_1_A DATA FIRST_RESID 10 DATA SEQUENCE DVMNRLILAM DLMNRDDALR VTGEVREYID TVKIGYPLVL SEGMDIIAEF DATA SEQUENCE RKRFGCRIIA DFKVADIPET NEKICRATFK AGADAIIVHG FPGADSVRAC DATA SEQUENCE LNVAEEMGRE VFLLTEMSHP GAEMFIQGAA DEIARMGVDL GVKNYVGPST DATA SEQUENCE RPERLSRLRE IIGQDSFLIS PGAGAQGGDP GETLRFADAI IVGRSIYLAD DATA SEQUENCE NPAAAAAGAI ESIK 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.292 176.300 -0.013 0.000 2.045 10 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 10 D CB 0.000 40.786 40.800 -0.022 0.000 0.688 11 V N 4.283 124.267 119.914 0.116 0.000 2.555 11 V HA 0.376 4.494 4.120 -0.003 0.000 0.302 11 V C 0.857 177.013 176.094 0.103 0.000 1.038 11 V CA -0.773 61.605 62.300 0.130 0.000 0.887 11 V CB 1.738 33.701 31.823 0.234 0.000 0.991 11 V HN 0.677 nan 8.190 nan 0.000 0.434 12 M N 5.490 125.136 119.600 0.077 0.000 2.290 12 M HA 0.057 4.535 4.480 -0.003 0.000 0.356 12 M C 0.805 177.153 176.300 0.080 0.000 1.448 12 M CA 0.781 56.122 55.300 0.069 0.000 0.993 12 M CB -0.354 32.282 32.600 0.059 0.000 1.934 12 M HN 0.852 nan 8.290 nan 0.000 0.461 13 N N 3.534 122.279 118.700 0.075 0.000 2.753 13 N HA -0.229 4.509 4.740 -0.003 0.000 0.251 13 N C -0.487 175.064 175.510 0.068 0.000 1.097 13 N CA 1.437 54.531 53.050 0.073 0.000 0.786 13 N CB -1.140 37.402 38.487 0.091 0.000 1.137 13 N HN 0.930 nan 8.380 nan 0.000 0.566 14 R N -2.482 118.068 120.500 0.084 0.000 3.741 14 R HA -0.220 4.118 4.340 -0.003 0.000 0.292 14 R C -0.316 176.026 176.300 0.069 0.000 1.176 14 R CA 1.094 57.248 56.100 0.089 0.000 0.794 14 R CB -1.730 28.609 30.300 0.065 0.000 1.213 14 R HN 0.336 nan 8.270 nan 0.000 0.494 15 L N 0.766 122.032 121.223 0.070 0.000 2.372 15 L HA 0.543 4.881 4.340 -0.003 0.000 0.274 15 L C -0.579 176.325 176.870 0.057 0.000 0.988 15 L CA -0.576 54.294 54.840 0.051 0.000 0.833 15 L CB 1.592 43.676 42.059 0.041 0.000 1.236 15 L HN 0.087 nan 8.230 nan 0.000 0.410 16 I N 5.507 126.102 120.570 0.041 0.000 2.362 16 I HA 0.312 4.480 4.170 -0.003 0.000 0.289 16 I C -0.693 175.438 176.117 0.024 0.000 0.994 16 I CA -0.860 60.459 61.300 0.032 0.000 1.158 16 I CB 1.831 39.838 38.000 0.012 0.000 1.315 16 I HN 0.493 nan 8.210 nan 0.000 0.451 17 L N 7.184 128.426 121.223 0.031 0.000 2.319 17 L HA 0.498 4.836 4.340 -0.003 0.000 0.280 17 L C 0.341 177.238 176.870 0.044 0.000 1.099 17 L CA 0.167 55.036 54.840 0.049 0.000 0.828 17 L CB 0.963 43.055 42.059 0.055 0.000 1.150 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.345 129.213 122.820 0.080 0.000 2.527 18 A HA 0.424 4.742 4.320 -0.003 0.000 0.313 18 A C 0.011 177.667 177.584 0.120 0.000 1.410 18 A CA -0.493 51.592 52.037 0.079 0.000 1.060 18 A CB -0.405 18.656 19.000 0.102 0.000 1.137 18 A HN 0.745 nan 8.150 nan 0.000 0.542 19 M N 3.060 122.656 119.600 -0.006 0.000 2.664 19 M HA 0.244 4.722 4.480 -0.003 0.000 0.332 19 M C -0.652 175.517 176.300 -0.217 0.000 1.354 19 M CA -0.832 54.408 55.300 -0.100 0.000 1.399 19 M CB -0.431 32.149 32.600 -0.034 0.000 1.224 19 M HN 0.500 nan 8.290 nan 0.000 0.479 20 D N 3.634 123.796 120.400 -0.397 0.000 2.424 20 D HA 0.170 4.808 4.640 -0.003 0.000 0.220 20 D C 0.171 176.222 176.300 -0.416 0.000 1.150 20 D CA 0.137 53.961 54.000 -0.294 0.000 0.831 20 D CB 0.156 40.932 40.800 -0.039 0.000 0.981 20 D HN 0.482 nan 8.370 nan 0.000 0.500 21 L N 0.239 121.103 121.223 -0.598 0.000 2.482 21 L HA 0.150 4.488 4.340 -0.003 0.000 0.273 21 L C 1.489 178.281 176.870 -0.130 0.000 1.228 21 L CA 0.309 54.957 54.840 -0.319 0.000 0.827 21 L CB 0.586 42.495 42.059 -0.251 0.000 1.099 21 L HN -0.196 nan 8.230 nan 0.000 0.494 22 M N 1.831 121.397 119.600 -0.057 0.000 2.496 22 M HA 0.171 4.649 4.480 -0.003 0.000 0.330 22 M C -0.723 175.581 176.300 0.006 0.000 1.133 22 M CA -0.168 55.121 55.300 -0.018 0.000 0.964 22 M CB 0.019 32.615 32.600 -0.007 0.000 1.401 22 M HN 0.710 nan 8.290 nan 0.000 0.520 23 N N -1.016 117.694 118.700 0.015 0.000 2.242 23 N HA 0.368 5.106 4.740 -0.003 0.000 0.292 23 N C 0.330 175.875 175.510 0.058 0.000 1.125 23 N CA -1.056 52.014 53.050 0.033 0.000 0.783 23 N CB 1.103 39.607 38.487 0.028 0.000 1.558 23 N HN 0.043 nan 8.380 nan 0.000 0.472 24 R N 0.451 120.994 120.500 0.071 0.000 2.081 24 R HA -0.030 4.308 4.340 -0.003 0.000 0.235 24 R C 0.242 176.596 176.300 0.089 0.000 1.131 24 R CA 1.352 57.516 56.100 0.107 0.000 0.960 24 R CB -0.599 29.761 30.300 0.099 0.000 0.856 24 R HN 0.486 nan 8.270 nan 0.000 0.436 25 D N 1.075 121.509 120.400 0.057 0.000 2.092 25 D HA -0.153 4.485 4.640 -0.003 0.000 0.193 25 D C 1.454 177.784 176.300 0.051 0.000 0.994 25 D CA 1.556 55.583 54.000 0.045 0.000 0.828 25 D CB -0.446 40.373 40.800 0.033 0.000 0.963 25 D HN 0.265 nan 8.370 nan 0.000 0.450 26 D N 0.209 120.639 120.400 0.050 0.000 2.117 26 D HA -0.071 4.567 4.640 -0.003 0.000 0.197 26 D C 2.012 178.348 176.300 0.060 0.000 0.987 26 D CA 1.313 55.341 54.000 0.048 0.000 0.829 26 D CB -0.383 40.438 40.800 0.036 0.000 0.961 26 D HN 0.148 nan 8.370 nan 0.000 0.460 27 A N 0.645 123.515 122.820 0.084 0.000 1.902 27 A HA -0.118 4.200 4.320 -0.003 0.000 0.217 27 A C 2.389 180.078 177.584 0.174 0.000 1.181 27 A CA 0.981 53.109 52.037 0.153 0.000 0.623 27 A CB -0.780 18.369 19.000 0.249 0.000 0.818 27 A HN 0.204 nan 8.150 nan 0.000 0.443 28 L N -1.303 119.993 121.223 0.123 0.000 2.109 28 L HA -0.112 4.226 4.340 -0.003 0.000 0.207 28 L C 2.771 179.698 176.870 0.095 0.000 1.086 28 L CA 1.489 56.366 54.840 0.062 0.000 0.760 28 L CB -0.428 41.639 42.059 0.012 0.000 0.910 28 L HN 0.453 nan 8.230 nan 0.000 0.437 29 R N 0.056 120.596 120.500 0.066 0.000 2.066 29 R HA -0.133 4.205 4.340 -0.003 0.000 0.232 29 R C 2.207 178.532 176.300 0.041 0.000 1.131 29 R CA 1.520 57.653 56.100 0.055 0.000 0.955 29 R CB -0.152 30.175 30.300 0.046 0.000 0.851 29 R HN 0.128 nan 8.270 nan 0.000 0.432 30 V N 0.456 120.394 119.914 0.040 0.000 2.358 30 V HA -0.197 3.921 4.120 -0.003 0.000 0.246 30 V C 2.183 178.266 176.094 -0.018 0.000 1.047 30 V CA 2.232 64.555 62.300 0.038 0.000 1.035 30 V CB -0.464 31.404 31.823 0.075 0.000 0.658 30 V HN 0.480 nan 8.190 nan 0.000 0.452 31 T N 0.406 114.905 114.554 -0.092 0.000 2.788 31 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 31 T C 1.929 176.347 174.700 -0.470 0.000 1.044 31 T CA 1.504 63.398 62.100 -0.343 0.000 1.139 31 T CB -0.629 67.885 68.868 -0.591 0.000 0.867 31 T HN 0.616 nan 8.240 nan 0.000 0.454 32 G N 1.300 109.970 108.800 -0.217 0.000 2.422 32 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 32 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 32 G C 1.431 176.324 174.900 -0.011 0.000 1.146 32 G CA 0.638 45.743 45.100 0.009 0.000 0.769 32 G HN 0.520 nan 8.290 nan 0.000 0.547 33 E N -0.233 119.967 120.200 -0.000 0.000 2.153 33 E HA -0.077 4.271 4.350 -0.003 0.000 0.194 33 E C 2.378 179.017 176.600 0.065 0.000 0.988 33 E CA 1.300 57.721 56.400 0.035 0.000 0.811 33 E CB -0.019 29.711 29.700 0.050 0.000 0.746 33 E HN 0.512 nan 8.360 nan 0.000 0.466 34 V N -0.678 119.263 119.914 0.045 0.000 3.376 34 V HA 0.153 4.271 4.120 -0.003 0.000 0.313 34 V C 1.739 177.862 176.094 0.048 0.000 1.393 34 V CA -0.019 62.379 62.300 0.162 0.000 1.125 34 V CB -0.147 31.768 31.823 0.154 0.000 1.037 34 V HN 0.134 nan 8.190 nan 0.000 0.440 35 R N 2.459 122.910 120.500 -0.082 0.000 2.159 35 R HA -0.193 4.145 4.340 -0.003 0.000 0.237 35 R C 1.831 178.072 176.300 -0.100 0.000 1.131 35 R CA 1.986 58.016 56.100 -0.117 0.000 0.982 35 R CB -0.686 29.569 30.300 -0.075 0.000 0.868 35 R HN 0.783 nan 8.270 nan 0.000 0.453 36 E N 0.154 120.225 120.200 -0.214 0.000 2.347 36 E HA -0.172 4.176 4.350 -0.003 0.000 0.196 36 E C 0.679 177.071 176.600 -0.347 0.000 1.008 36 E CA 0.766 56.966 56.400 -0.332 0.000 0.852 36 E CB -0.165 29.230 29.700 -0.507 0.000 0.783 36 E HN 0.550 nan 8.360 nan 0.000 0.505 37 Y N 1.440 121.734 120.300 -0.009 0.000 2.478 37 Y HA 0.320 4.869 4.550 -0.001 0.000 0.261 37 Y C 1.224 177.124 175.900 0.000 0.000 1.127 37 Y CA -0.295 57.803 58.100 -0.004 0.000 1.288 37 Y CB 0.443 38.899 38.460 -0.007 0.000 1.084 37 Y HN 0.114 nan 8.280 nan 0.000 0.530 38 I N -2.726 117.908 120.570 0.108 0.000 2.865 38 I HA 0.468 4.636 4.170 -0.003 0.000 0.302 38 I C -0.567 175.577 176.117 0.047 0.000 1.140 38 I CA -0.910 60.436 61.300 0.076 0.000 1.021 38 I CB 2.741 40.779 38.000 0.064 0.000 1.233 38 I HN -0.101 nan 8.210 nan 0.000 0.427 39 D N 1.261 121.694 120.400 0.055 0.000 2.540 39 D HA 0.181 4.819 4.640 -0.003 0.000 0.229 39 D C -0.355 175.984 176.300 0.066 0.000 1.250 39 D CA -0.042 53.992 54.000 0.057 0.000 0.817 39 D CB 0.762 41.592 40.800 0.050 0.000 1.060 39 D HN 0.575 nan 8.370 nan 0.000 0.508 40 T N 0.160 114.752 114.554 0.063 0.000 3.011 40 T HA 0.493 4.841 4.350 -0.003 0.000 0.303 40 T C -0.911 173.815 174.700 0.043 0.000 0.997 40 T CA -0.522 61.613 62.100 0.058 0.000 1.007 40 T CB 2.343 71.251 68.868 0.067 0.000 1.017 40 T HN -0.120 nan 8.240 nan 0.000 0.443 41 V N 3.239 123.176 119.914 0.039 0.000 2.604 41 V HA 0.537 4.655 4.120 -0.003 0.000 0.305 41 V C -0.066 175.992 176.094 -0.059 0.000 1.043 41 V CA -1.007 61.304 62.300 0.019 0.000 0.888 41 V CB 2.129 34.012 31.823 0.101 0.000 0.995 41 V HN 0.732 nan 8.190 nan 0.000 0.429 42 K N 4.832 125.181 120.400 -0.086 0.000 2.253 42 K HA 0.611 4.929 4.320 -0.003 0.000 0.277 42 K C -1.141 175.356 176.600 -0.172 0.000 1.053 42 K CA -0.393 55.806 56.287 -0.147 0.000 0.892 42 K CB 0.745 33.164 32.500 -0.134 0.000 1.102 42 K HN 0.618 nan 8.250 nan 0.000 0.469 43 I N 3.692 124.123 120.570 -0.232 0.000 2.378 43 I HA 0.352 4.520 4.170 -0.003 0.000 0.291 43 I C 0.579 176.597 176.117 -0.165 0.000 0.992 43 I CA -0.635 60.520 61.300 -0.243 0.000 1.154 43 I CB 1.915 39.715 38.000 -0.332 0.000 1.315 43 I HN 0.782 nan 8.210 nan 0.000 0.448 44 G N 3.422 112.177 108.800 -0.075 0.000 3.075 44 G HA2 0.287 4.245 3.960 -0.003 0.000 0.253 44 G HA3 0.287 4.245 3.960 -0.003 0.000 0.253 44 G C -0.166 174.777 174.900 0.073 0.000 1.353 44 G CA -0.118 44.979 45.100 -0.005 0.000 1.051 44 G HN 0.441 nan 8.290 nan 0.000 0.553 45 Y N 0.530 120.883 120.300 0.088 0.000 2.352 45 Y HA 0.072 4.620 4.550 -0.004 0.000 0.292 45 Y C 0.078 175.955 175.900 -0.039 0.000 1.136 45 Y CA 0.786 58.858 58.100 -0.047 0.000 1.227 45 Y CB -1.172 37.216 38.460 -0.119 0.000 0.991 45 Y HN 0.266 nan 8.280 nan 0.000 0.545 46 P HA -0.197 nan 4.420 nan 0.000 0.216 46 P C 1.867 179.184 177.300 0.028 0.000 1.153 46 P CA 1.304 64.436 63.100 0.054 0.000 0.858 46 P CB 0.021 31.737 31.700 0.026 0.000 0.789 47 L N -1.041 120.189 121.223 0.011 0.000 2.095 47 L HA -0.037 4.301 4.340 -0.003 0.000 0.204 47 L C 2.184 179.071 176.870 0.028 0.000 1.080 47 L CA 1.634 56.471 54.840 -0.005 0.000 0.759 47 L CB -1.126 40.894 42.059 -0.064 0.000 0.914 47 L HN -0.214 nan 8.230 nan 0.000 0.439 48 V N -0.176 119.777 119.914 0.066 0.000 2.358 48 V HA -0.261 3.857 4.120 -0.003 0.000 0.246 48 V C 2.462 178.592 176.094 0.061 0.000 1.047 48 V CA 1.835 64.192 62.300 0.093 0.000 1.035 48 V CB -0.438 31.494 31.823 0.182 0.000 0.658 48 V HN 0.407 nan 8.190 nan 0.000 0.452 49 L N -0.633 120.621 121.223 0.052 0.000 2.376 49 L HA -0.048 4.290 4.340 -0.003 0.000 0.219 49 L C 2.332 179.198 176.870 -0.007 0.000 1.133 49 L CA 0.912 55.744 54.840 -0.012 0.000 0.816 49 L CB -0.383 41.641 42.059 -0.059 0.000 0.933 49 L HN 0.295 nan 8.230 nan 0.000 0.449 50 S N -0.894 114.813 115.700 0.011 0.000 2.439 50 S HA 0.008 4.476 4.470 -0.003 0.000 0.224 50 S C 1.562 176.173 174.600 0.018 0.000 1.029 50 S CA 0.605 58.811 58.200 0.010 0.000 0.946 50 S CB 0.236 63.444 63.200 0.013 0.000 0.797 50 S HN 0.360 nan 8.310 nan 0.000 0.504 51 E N 0.111 120.329 120.200 0.029 0.000 2.514 51 E HA 0.341 4.689 4.350 -0.003 0.000 0.215 51 E C 0.775 177.399 176.600 0.040 0.000 0.946 51 E CA 0.318 56.741 56.400 0.039 0.000 1.038 51 E CB 1.097 30.831 29.700 0.058 0.000 1.069 51 E HN 0.398 nan 8.360 nan 0.000 0.503 52 G N 1.669 110.492 108.800 0.038 0.000 2.663 52 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.686 52 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.686 52 G C 0.560 175.496 174.900 0.061 0.000 1.246 52 G CA -0.180 44.944 45.100 0.040 0.000 0.795 52 G HN -0.072 nan 8.290 nan 0.000 0.627 53 M N 0.275 119.915 119.600 0.067 0.000 2.460 53 M HA -0.026 4.452 4.480 -0.003 0.000 0.263 53 M C 1.805 178.153 176.300 0.080 0.000 1.071 53 M CA 1.525 56.881 55.300 0.094 0.000 1.096 53 M CB -0.874 31.785 32.600 0.099 0.000 1.408 53 M HN 0.601 nan 8.290 nan 0.000 0.463 54 D N 0.493 120.933 120.400 0.067 0.000 2.309 54 D HA -0.109 4.529 4.640 -0.003 0.000 0.212 54 D C 1.750 178.102 176.300 0.087 0.000 0.968 54 D CA 0.608 54.648 54.000 0.066 0.000 0.882 54 D CB -0.237 40.595 40.800 0.053 0.000 0.918 54 D HN 0.269 nan 8.370 nan 0.000 0.503 55 I N 0.587 121.214 120.570 0.095 0.000 2.454 55 I HA -0.190 3.978 4.170 -0.003 0.000 0.254 55 I C 1.919 178.131 176.117 0.157 0.000 1.156 55 I CA 0.775 62.161 61.300 0.144 0.000 1.433 55 I CB -0.033 38.031 38.000 0.107 0.000 1.082 55 I HN -0.037 nan 8.210 nan 0.000 0.432 56 I N 0.171 120.785 120.570 0.074 0.000 2.142 56 I HA -0.309 3.859 4.170 -0.003 0.000 0.240 56 I C 2.579 178.771 176.117 0.125 0.000 1.078 56 I CA 1.442 62.774 61.300 0.052 0.000 1.343 56 I CB -0.707 37.306 38.000 0.022 0.000 1.046 56 I HN 0.244 nan 8.210 nan 0.000 0.405 57 A N 0.117 122.998 122.820 0.102 0.000 1.933 57 A HA -0.255 4.063 4.320 -0.003 0.000 0.218 57 A C 2.172 179.813 177.584 0.095 0.000 1.175 57 A CA 1.901 53.990 52.037 0.087 0.000 0.628 57 A CB -0.533 18.503 19.000 0.060 0.000 0.814 57 A HN 0.384 nan 8.150 nan 0.000 0.444 58 E N -0.676 119.599 120.200 0.125 0.000 2.085 58 E HA -0.155 4.193 4.350 -0.003 0.000 0.194 58 E C 1.516 178.160 176.600 0.074 0.000 0.994 58 E CA 1.383 57.836 56.400 0.087 0.000 0.801 58 E CB -0.410 29.364 29.700 0.123 0.000 0.743 58 E HN 0.572 nan 8.360 nan 0.000 0.453 59 F N 0.544 120.503 119.950 0.015 0.000 2.134 59 F HA -0.058 4.466 4.527 -0.004 0.000 0.299 59 F C 2.344 178.190 175.800 0.076 0.000 1.097 59 F CA 1.336 59.406 58.000 0.115 0.000 1.264 59 F CB -0.298 38.843 39.000 0.234 0.000 1.001 59 F HN -0.025 nan 8.300 nan 0.000 0.479 60 R N -0.030 120.611 120.500 0.235 0.000 2.096 60 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 60 R C 2.240 178.567 176.300 0.044 0.000 1.127 60 R CA 1.495 57.679 56.100 0.140 0.000 0.968 60 R CB -0.381 29.980 30.300 0.102 0.000 0.861 60 R HN 0.236 nan 8.270 nan 0.000 0.440 61 K N 0.877 121.269 120.400 -0.014 0.000 2.031 61 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 61 K C 2.114 178.615 176.600 -0.165 0.000 1.049 61 K CA 1.135 57.381 56.287 -0.068 0.000 0.939 61 K CB 0.135 32.596 32.500 -0.065 0.000 0.717 61 K HN 0.059 nan 8.250 nan 0.000 0.438 62 R N -0.880 119.411 120.500 -0.349 0.000 2.090 62 R HA -0.052 4.286 4.340 -0.003 0.000 0.228 62 R C 1.539 177.467 176.300 -0.621 0.000 1.110 62 R CA 1.300 57.014 56.100 -0.642 0.000 0.973 62 R CB 0.010 29.625 30.300 -1.140 0.000 0.869 62 R HN 0.184 nan 8.270 nan 0.000 0.440 63 F N -1.599 118.317 119.950 -0.057 0.000 2.724 63 F HA 0.365 4.891 4.527 -0.002 0.000 0.306 63 F C 1.376 177.173 175.800 -0.005 0.000 1.100 63 F CA 0.085 58.061 58.000 -0.040 0.000 1.255 63 F CB 0.382 39.355 39.000 -0.044 0.000 1.072 63 F HN 0.103 nan 8.300 nan 0.000 0.589 64 G N 1.267 110.144 108.800 0.127 0.000 2.225 64 G HA2 -0.328 3.630 3.960 -0.003 0.000 0.267 64 G HA3 -0.328 3.630 3.960 -0.003 0.000 0.267 64 G C 0.352 175.321 174.900 0.115 0.000 1.024 64 G CA 0.200 45.355 45.100 0.092 0.000 0.784 64 G HN 0.595 nan 8.290 nan 0.000 0.507 65 C N -1.348 118.056 119.300 0.173 0.000 2.351 65 C HA 0.882 5.340 4.460 -0.003 0.000 0.359 65 C C 1.048 176.108 174.990 0.117 0.000 1.193 65 C CA -1.641 57.467 59.018 0.150 0.000 2.270 65 C CB 1.285 29.142 27.740 0.194 0.000 2.369 65 C HN 0.760 nan 8.230 nan 0.000 0.553 66 R N 1.488 122.038 120.500 0.084 0.000 2.543 66 R HA 0.480 4.818 4.340 -0.003 0.000 0.277 66 R C -0.833 175.500 176.300 0.055 0.000 1.074 66 R CA -0.214 55.922 56.100 0.060 0.000 1.076 66 R CB 0.292 30.620 30.300 0.048 0.000 0.993 66 R HN 0.772 nan 8.270 nan 0.000 0.459 67 I N 6.454 127.043 120.570 0.031 0.000 2.406 67 I HA 0.292 4.460 4.170 -0.003 0.000 0.290 67 I C 0.020 176.093 176.117 -0.075 0.000 0.999 67 I CA -0.820 60.468 61.300 -0.020 0.000 1.124 67 I CB 1.654 39.642 38.000 -0.021 0.000 1.289 67 I HN 0.632 nan 8.210 nan 0.000 0.441 68 I N 5.250 125.732 120.570 -0.146 0.000 2.312 68 I HA 0.359 4.527 4.170 -0.003 0.000 0.290 68 I C 0.637 176.558 176.117 -0.326 0.000 1.008 68 I CA -0.552 60.607 61.300 -0.235 0.000 1.226 68 I CB 1.619 39.405 38.000 -0.357 0.000 1.371 68 I HN 0.621 nan 8.210 nan 0.000 0.468 69 A N 4.756 127.316 122.820 -0.434 0.000 2.376 69 A HA 0.156 4.474 4.320 -0.003 0.000 0.298 69 A C -0.028 177.076 177.584 -0.800 0.000 1.271 69 A CA -0.307 51.230 52.037 -0.833 0.000 0.926 69 A CB -0.124 18.112 19.000 -1.272 0.000 1.141 69 A HN 0.683 nan 8.150 nan 0.000 0.539 70 D N 2.927 123.008 120.400 -0.531 0.000 2.517 70 D HA 0.237 4.875 4.640 -0.003 0.000 0.220 70 D C -0.279 175.949 176.300 -0.120 0.000 1.158 70 D CA -0.228 53.605 54.000 -0.279 0.000 0.992 70 D CB -0.322 40.371 40.800 -0.179 0.000 1.058 70 D HN 0.326 nan 8.370 nan 0.000 0.516 71 F N 1.672 121.387 119.950 -0.391 0.000 2.695 71 F HA 0.217 4.742 4.527 -0.004 0.000 0.303 71 F C 1.155 176.886 175.800 -0.114 0.000 1.091 71 F CA -0.515 57.169 58.000 -0.527 0.000 1.300 71 F CB -0.254 38.481 39.000 -0.442 0.000 1.071 71 F HN 0.244 nan 8.300 nan 0.000 0.578 72 K N 0.958 121.395 120.400 0.062 0.000 3.311 72 K HA -0.171 4.147 4.320 -0.003 0.000 0.270 72 K C -0.182 176.520 176.600 0.170 0.000 0.927 72 K CA 0.050 56.359 56.287 0.036 0.000 0.706 72 K CB -1.824 30.733 32.500 0.096 0.000 1.418 72 K HN -0.023 nan 8.250 nan 0.000 0.459 73 V N 0.449 120.433 119.914 0.116 0.000 2.557 73 V HA 0.078 4.196 4.120 -0.003 0.000 0.301 73 V C 1.154 177.285 176.094 0.061 0.000 1.026 73 V CA 1.228 63.593 62.300 0.108 0.000 1.137 73 V CB 1.042 32.903 31.823 0.064 0.000 0.917 73 V HN 0.566 nan 8.190 nan 0.000 0.484 74 A N 3.744 126.581 122.820 0.028 0.000 3.106 74 A HA 0.393 4.711 4.320 -0.003 0.000 0.227 74 A C -0.158 177.372 177.584 -0.090 0.000 0.920 74 A CA -0.417 51.556 52.037 -0.107 0.000 1.088 74 A CB 0.023 18.942 19.000 -0.136 0.000 1.233 74 A HN 0.724 nan 8.150 nan 0.000 0.503 75 D N 0.050 120.420 120.400 -0.050 0.000 2.650 75 D HA 0.522 5.160 4.640 -0.003 0.000 0.255 75 D C 0.506 176.785 176.300 -0.035 0.000 1.135 75 D CA -0.357 53.624 54.000 -0.033 0.000 1.099 75 D CB 1.553 42.345 40.800 -0.013 0.000 1.273 75 D HN 0.468 nan 8.370 nan 0.000 0.628 76 I N -1.845 118.712 120.570 -0.021 0.000 3.060 76 I HA 0.195 4.363 4.170 -0.003 0.000 0.285 76 I C -1.812 174.298 176.117 -0.011 0.000 1.190 76 I CA -1.281 60.009 61.300 -0.016 0.000 1.363 76 I CB 0.351 38.345 38.000 -0.009 0.000 1.396 76 I HN 0.110 nan 8.210 nan 0.000 0.607 77 P HA -0.178 nan 4.420 nan 0.000 0.215 77 P C 1.142 178.444 177.300 0.002 0.000 1.157 77 P CA 1.751 64.851 63.100 -0.001 0.000 0.874 77 P CB 0.103 31.804 31.700 0.002 0.000 0.790 78 E N -1.301 118.899 120.200 0.001 0.000 2.085 78 E HA -0.133 4.215 4.350 -0.003 0.000 0.194 78 E C 1.992 178.593 176.600 0.002 0.000 0.994 78 E CA 1.751 58.153 56.400 0.003 0.000 0.801 78 E CB -1.190 28.511 29.700 0.002 0.000 0.743 78 E HN 0.232 nan 8.360 nan 0.000 0.453 79 T N 0.639 115.192 114.554 -0.002 0.000 2.857 79 T HA -0.055 4.293 4.350 -0.003 0.000 0.266 79 T C 1.480 176.179 174.700 -0.000 0.000 1.048 79 T CA 0.969 63.067 62.100 -0.003 0.000 1.139 79 T CB -0.242 68.621 68.868 -0.008 0.000 0.874 79 T HN 0.067 nan 8.240 nan 0.000 0.455 80 N N 1.291 119.991 118.700 -0.000 0.000 2.094 80 N HA -0.119 4.619 4.740 -0.003 0.000 0.191 80 N C 1.792 177.303 175.510 0.003 0.000 1.023 80 N CA 1.198 54.249 53.050 0.002 0.000 0.857 80 N CB -0.315 38.172 38.487 -0.000 0.000 1.013 80 N HN 0.587 nan 8.380 nan 0.000 0.426 81 E N 0.843 121.048 120.200 0.009 0.000 2.058 81 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 81 E C 1.508 178.115 176.600 0.012 0.000 0.997 81 E CA 1.252 57.663 56.400 0.018 0.000 0.801 81 E CB 0.104 29.817 29.700 0.022 0.000 0.746 81 E HN 0.309 nan 8.360 nan 0.000 0.450 82 K N 0.170 120.574 120.400 0.007 0.000 2.026 82 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 82 K C 2.257 178.855 176.600 -0.002 0.000 1.048 82 K CA 1.546 57.836 56.287 0.005 0.000 0.929 82 K CB -0.184 32.318 32.500 0.003 0.000 0.713 82 K HN 0.231 nan 8.250 nan 0.000 0.439 83 I N 0.934 121.502 120.570 -0.003 0.000 2.163 83 I HA -0.374 3.794 4.170 -0.003 0.000 0.243 83 I C 2.461 178.545 176.117 -0.054 0.000 1.085 83 I CA 1.055 62.359 61.300 0.007 0.000 1.347 83 I CB -0.422 37.602 38.000 0.039 0.000 1.044 83 I HN 0.272 nan 8.210 nan 0.000 0.408 84 C N 0.479 119.706 119.300 -0.121 0.000 2.429 84 C HA -0.121 4.337 4.460 -0.003 0.000 0.277 84 C C 2.911 177.704 174.990 -0.329 0.000 1.262 84 C CA 0.652 59.455 59.018 -0.360 0.000 1.733 84 C CB -1.222 26.393 27.740 -0.209 0.000 2.010 84 C HN 0.413 nan 8.230 nan 0.000 0.483 85 R N 1.084 121.549 120.500 -0.059 0.000 2.083 85 R HA -0.140 4.198 4.340 -0.003 0.000 0.237 85 R C 2.423 178.739 176.300 0.027 0.000 1.137 85 R CA 1.768 57.895 56.100 0.044 0.000 0.951 85 R CB -0.622 29.711 30.300 0.055 0.000 0.851 85 R HN 0.555 nan 8.270 nan 0.000 0.434 86 A N 0.317 123.139 122.820 0.003 0.000 1.933 86 A HA -0.141 4.177 4.320 -0.003 0.000 0.218 86 A C 2.178 179.782 177.584 0.033 0.000 1.175 86 A CA 1.887 53.941 52.037 0.029 0.000 0.628 86 A CB -0.660 18.359 19.000 0.032 0.000 0.814 86 A HN 0.294 nan 8.150 nan 0.000 0.444 87 T N -0.461 114.070 114.554 -0.039 0.000 2.737 87 T HA -0.054 4.294 4.350 -0.003 0.000 0.265 87 T C 1.486 176.161 174.700 -0.043 0.000 1.038 87 T CA 1.475 63.536 62.100 -0.065 0.000 1.144 87 T CB -0.387 68.346 68.868 -0.226 0.000 0.866 87 T HN 0.395 nan 8.240 nan 0.000 0.434 88 F N 1.683 121.647 119.950 0.022 0.000 2.234 88 F HA 0.135 4.660 4.527 -0.004 0.000 0.299 88 F C 2.233 178.041 175.800 0.015 0.000 1.087 88 F CA 0.254 58.257 58.000 0.005 0.000 1.340 88 F CB -0.638 38.364 39.000 0.005 0.000 1.031 88 F HN 0.087 nan 8.300 nan 0.000 0.500 89 K N -0.016 120.499 120.400 0.192 0.000 2.147 89 K HA -0.078 4.240 4.320 -0.003 0.000 0.205 89 K C 2.028 178.686 176.600 0.096 0.000 1.049 89 K CA 1.118 57.477 56.287 0.120 0.000 0.936 89 K CB -0.349 32.203 32.500 0.087 0.000 0.722 89 K HN 0.203 nan 8.250 nan 0.000 0.446 90 A N 0.016 122.894 122.820 0.097 0.000 2.238 90 A HA 0.174 4.492 4.320 -0.003 0.000 0.208 90 A C 1.366 178.998 177.584 0.080 0.000 1.177 90 A CA 0.930 53.016 52.037 0.082 0.000 0.804 90 A CB -0.148 18.904 19.000 0.085 0.000 0.823 90 A HN 0.420 nan 8.150 nan 0.000 0.482 91 G N -2.180 106.680 108.800 0.100 0.000 2.179 91 G HA2 0.137 4.095 3.960 -0.003 0.000 0.220 91 G HA3 0.137 4.095 3.960 -0.003 0.000 0.220 91 G C 0.438 175.392 174.900 0.091 0.000 0.990 91 G CA 0.077 45.229 45.100 0.087 0.000 0.646 91 G HN 1.551 nan 8.290 nan 0.000 0.517 92 A N 0.483 123.369 122.820 0.111 0.000 2.540 92 A HA 0.478 4.796 4.320 -0.003 0.000 0.239 92 A C 1.225 178.903 177.584 0.157 0.000 1.061 92 A CA 0.987 53.077 52.037 0.088 0.000 0.758 92 A CB 0.244 19.244 19.000 0.001 0.000 0.991 92 A HN 0.273 nan 8.150 nan 0.000 0.502 93 D N 0.816 121.263 120.400 0.077 0.000 2.234 93 D HA 0.231 4.869 4.640 -0.003 0.000 0.205 93 D C 0.723 177.075 176.300 0.087 0.000 0.962 93 D CA 1.733 55.761 54.000 0.047 0.000 0.855 93 D CB 0.240 41.059 40.800 0.032 0.000 0.951 93 D HN 0.710 nan 8.370 nan 0.000 0.500 94 A N 0.151 123.073 122.820 0.169 0.000 2.609 94 A HA 0.670 4.988 4.320 -0.003 0.000 0.291 94 A C -1.529 176.167 177.584 0.187 0.000 1.096 94 A CA -0.593 51.604 52.037 0.266 0.000 0.684 94 A CB 1.951 21.148 19.000 0.329 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.797 121.497 120.570 0.218 0.000 2.647 95 I HA 0.575 4.743 4.170 -0.003 0.000 0.295 95 I C -1.406 174.726 176.117 0.025 0.000 1.078 95 I CA -1.123 60.154 61.300 -0.040 0.000 1.048 95 I CB 1.618 39.513 38.000 -0.176 0.000 1.239 95 I HN 0.615 nan 8.210 nan 0.000 0.421 96 I N 7.271 127.786 120.570 -0.091 0.000 2.331 96 I HA 0.374 4.542 4.170 -0.003 0.000 0.292 96 I C -0.764 175.334 176.117 -0.032 0.000 0.998 96 I CA -0.681 60.600 61.300 -0.032 0.000 1.267 96 I CB 1.533 39.468 38.000 -0.109 0.000 1.386 96 I HN 0.177 nan 8.210 nan 0.000 0.476 97 V N 5.544 125.453 119.914 -0.007 0.000 2.540 97 V HA 0.297 4.415 4.120 -0.003 0.000 0.302 97 V C 0.064 176.144 176.094 -0.023 0.000 1.035 97 V CA -0.828 61.468 62.300 -0.007 0.000 0.873 97 V CB 1.640 33.470 31.823 0.011 0.000 0.992 97 V HN 0.566 nan 8.190 nan 0.000 0.428 98 H N 2.719 121.767 119.070 -0.036 0.000 2.848 98 H HA 0.126 4.680 4.556 -0.004 0.000 0.341 98 H C 1.165 176.428 175.328 -0.110 0.000 1.060 98 H CA 1.038 57.043 56.048 -0.073 0.000 1.444 98 H CB 1.783 31.372 29.762 -0.289 0.000 1.446 98 H HN 0.851 nan 8.280 nan 0.000 0.583 99 G N 3.473 112.368 108.800 0.159 0.000 2.603 99 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.214 99 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.214 99 G C 1.474 176.434 174.900 0.101 0.000 1.140 99 G CA 0.184 45.350 45.100 0.109 0.000 0.800 99 G HN 0.642 nan 8.290 nan 0.000 0.533 100 F N 2.331 122.360 119.950 0.131 0.000 2.161 100 F HA 0.061 4.586 4.527 -0.003 0.000 0.300 100 F C -0.320 175.495 175.800 0.024 0.000 1.089 100 F CA 0.477 58.511 58.000 0.055 0.000 1.282 100 F CB -1.715 37.292 39.000 0.011 0.000 1.010 100 F HN 0.041 nan 8.300 nan 0.000 0.485 101 P HA 0.226 nan 4.420 nan 0.000 0.239 101 P C 0.463 177.741 177.300 -0.036 0.000 1.184 101 P CA 1.269 64.275 63.100 -0.157 0.000 0.760 101 P CB -0.261 31.261 31.700 -0.297 0.000 0.884 102 G N -1.213 107.585 108.800 -0.003 0.000 2.541 102 G HA2 0.061 4.019 3.960 -0.003 0.000 0.686 102 G HA3 0.061 4.019 3.960 -0.003 0.000 0.686 102 G C 0.713 175.621 174.900 0.013 0.000 1.286 102 G CA -0.447 44.665 45.100 0.021 0.000 0.894 102 G HN 0.106 nan 8.290 nan 0.000 0.575 103 A N -0.388 122.445 122.820 0.022 0.000 1.930 103 A HA 0.118 4.436 4.320 -0.003 0.000 0.217 103 A C 2.157 179.749 177.584 0.013 0.000 1.175 103 A CA 2.532 54.581 52.037 0.021 0.000 0.627 103 A CB -0.591 18.425 19.000 0.025 0.000 0.815 103 A HN 1.391 nan 8.150 nan 0.000 0.443 104 D N -0.000 120.406 120.400 0.009 0.000 2.117 104 D HA -0.112 4.526 4.640 -0.003 0.000 0.197 104 D C 1.810 178.111 176.300 0.002 0.000 0.987 104 D CA 1.717 55.721 54.000 0.007 0.000 0.829 104 D CB -0.974 39.830 40.800 0.006 0.000 0.961 104 D HN 0.286 nan 8.370 nan 0.000 0.460 105 S N -0.347 115.349 115.700 -0.006 0.000 2.382 105 S HA -0.069 4.399 4.470 -0.003 0.000 0.228 105 S C 2.197 176.792 174.600 -0.008 0.000 1.027 105 S CA 0.785 58.976 58.200 -0.015 0.000 0.991 105 S CB -0.219 62.957 63.200 -0.040 0.000 0.823 105 S HN 0.198 nan 8.310 nan 0.000 0.469 106 V N 1.502 121.413 119.914 -0.004 0.000 2.323 106 V HA -0.097 4.021 4.120 -0.003 0.000 0.244 106 V C 2.447 178.547 176.094 0.010 0.000 1.041 106 V CA 1.627 63.929 62.300 0.003 0.000 1.025 106 V CB -0.533 31.294 31.823 0.006 0.000 0.656 106 V HN 0.358 nan 8.190 nan 0.000 0.451 107 R N 0.196 120.702 120.500 0.011 0.000 2.096 107 R HA -0.170 4.168 4.340 -0.003 0.000 0.235 107 R C 2.308 178.620 176.300 0.020 0.000 1.127 107 R CA 1.559 57.667 56.100 0.014 0.000 0.968 107 R CB -0.450 29.858 30.300 0.013 0.000 0.861 107 R HN 0.500 nan 8.270 nan 0.000 0.440 108 A N 0.296 123.127 122.820 0.018 0.000 1.917 108 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 108 A C 2.436 180.044 177.584 0.040 0.000 1.182 108 A CA 1.786 53.837 52.037 0.024 0.000 0.633 108 A CB -0.934 18.075 19.000 0.016 0.000 0.819 108 A HN 0.598 nan 8.150 nan 0.000 0.448 109 C N -0.857 118.467 119.300 0.040 0.000 2.453 109 C HA 0.002 4.460 4.460 -0.003 0.000 0.277 109 C C 2.613 177.663 174.990 0.099 0.000 1.262 109 C CA 0.836 59.895 59.018 0.069 0.000 1.718 109 C CB -1.564 26.207 27.740 0.052 0.000 2.031 109 C HN 0.628 nan 8.230 nan 0.000 0.480 110 L N 1.411 122.669 121.223 0.058 0.000 2.042 110 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 110 L C 2.407 179.303 176.870 0.043 0.000 1.076 110 L CA 1.428 56.293 54.840 0.041 0.000 0.749 110 L CB -0.853 41.213 42.059 0.012 0.000 0.893 110 L HN 0.416 nan 8.230 nan 0.000 0.432 111 N N -0.077 118.649 118.700 0.044 0.000 2.043 111 N HA -0.165 4.573 4.740 -0.003 0.000 0.193 111 N C 1.862 177.407 175.510 0.059 0.000 1.037 111 N CA 1.480 54.554 53.050 0.039 0.000 0.851 111 N CB -0.604 37.905 38.487 0.036 0.000 1.027 111 N HN 0.125 nan 8.380 nan 0.000 0.422 112 V N 1.380 121.357 119.914 0.105 0.000 2.358 112 V HA -0.132 3.986 4.120 -0.003 0.000 0.246 112 V C 2.402 178.598 176.094 0.170 0.000 1.047 112 V CA 1.637 64.034 62.300 0.163 0.000 1.035 112 V CB -1.006 30.952 31.823 0.224 0.000 0.658 112 V HN 0.297 nan 8.190 nan 0.000 0.452 113 A N -0.227 122.705 122.820 0.186 0.000 1.908 113 A HA -0.291 4.027 4.320 -0.003 0.000 0.218 113 A C 2.291 179.796 177.584 -0.132 0.000 1.181 113 A CA 2.133 54.132 52.037 -0.063 0.000 0.627 113 A CB -0.493 18.519 19.000 0.021 0.000 0.818 113 A HN 0.636 nan 8.150 nan 0.000 0.445 114 E N -0.328 119.843 120.200 -0.048 0.000 2.047 114 E HA -0.245 4.103 4.350 -0.003 0.000 0.191 114 E C 2.050 178.618 176.600 -0.053 0.000 0.987 114 E CA 1.258 57.626 56.400 -0.054 0.000 0.799 114 E CB -0.214 29.470 29.700 -0.026 0.000 0.752 114 E HN 0.745 nan 8.360 nan 0.000 0.449 115 E N -0.100 120.085 120.200 -0.025 0.000 2.097 115 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 115 E C 1.747 178.324 176.600 -0.038 0.000 1.000 115 E CA 1.543 57.934 56.400 -0.015 0.000 0.804 115 E CB -0.019 29.691 29.700 0.017 0.000 0.740 115 E HN 0.354 nan 8.360 nan 0.000 0.454 116 M N -1.038 118.517 119.600 -0.075 0.000 2.428 116 M HA 0.195 4.673 4.480 -0.003 0.000 0.239 116 M C 0.903 177.093 176.300 -0.183 0.000 1.121 116 M CA 0.577 55.811 55.300 -0.110 0.000 1.019 116 M CB 1.297 33.841 32.600 -0.094 0.000 1.485 116 M HN 0.295 nan 8.290 nan 0.000 0.484 117 G N 2.166 110.855 108.800 -0.186 0.000 2.198 117 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.257 117 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.257 117 G C -0.119 174.628 174.900 -0.256 0.000 1.042 117 G CA -0.055 44.939 45.100 -0.176 0.000 0.791 117 G HN 0.341 nan 8.290 nan 0.000 0.502 118 R N -0.646 119.602 120.500 -0.419 0.000 3.029 118 R HA 0.770 5.108 4.340 -0.003 0.000 0.239 118 R C -0.166 175.942 176.300 -0.321 0.000 1.351 118 R CA -0.825 54.969 56.100 -0.510 0.000 1.052 118 R CB 0.664 30.241 30.300 -1.206 0.000 1.354 118 R HN 0.295 nan 8.270 nan 0.000 0.499 119 E N 0.559 120.660 120.200 -0.164 0.000 2.244 119 E HA 0.434 4.782 4.350 -0.003 0.000 0.266 119 E C -0.826 175.856 176.600 0.136 0.000 0.914 119 E CA -0.945 55.442 56.400 -0.021 0.000 0.794 119 E CB 2.765 32.473 29.700 0.013 0.000 1.210 119 E HN 0.098 nan 8.360 nan 0.000 0.414 120 V N 2.699 122.647 119.914 0.058 0.000 2.459 120 V HA 0.388 4.506 4.120 -0.003 0.000 0.295 120 V C -0.661 175.421 176.094 -0.019 0.000 1.029 120 V CA -0.596 61.766 62.300 0.104 0.000 0.874 120 V CB 0.796 32.648 31.823 0.049 0.000 0.985 120 V HN 0.497 nan 8.190 nan 0.000 0.438 121 F N 4.528 124.448 119.950 -0.050 0.000 2.427 121 F HA 0.534 5.058 4.527 -0.004 0.000 0.346 121 F C -0.089 175.636 175.800 -0.125 0.000 1.120 121 F CA -0.588 57.358 58.000 -0.090 0.000 1.033 121 F CB 1.729 40.708 39.000 -0.036 0.000 1.126 121 F HN 0.298 nan 8.300 nan 0.000 0.462 122 L N 5.669 126.827 121.223 -0.108 0.000 2.265 122 L HA 0.429 4.767 4.340 -0.003 0.000 0.288 122 L C -0.891 176.020 176.870 0.068 0.000 1.058 122 L CA -0.654 54.148 54.840 -0.064 0.000 0.809 122 L CB 0.770 42.716 42.059 -0.188 0.000 1.179 122 L HN 0.503 nan 8.230 nan 0.000 0.429 123 L N 5.713 126.975 121.223 0.064 0.000 2.315 123 L HA 0.356 4.694 4.340 -0.003 0.000 0.283 123 L C 1.003 177.974 176.870 0.169 0.000 1.089 123 L CA 0.740 55.626 54.840 0.078 0.000 0.833 123 L CB 0.633 42.641 42.059 -0.085 0.000 1.170 123 L HN 0.942 nan 8.230 nan 0.000 0.442 124 T N 1.216 115.884 114.554 0.191 0.000 3.397 124 T HA 0.172 4.520 4.350 -0.003 0.000 0.197 124 T C 0.482 175.296 174.700 0.190 0.000 0.837 124 T CA -0.048 62.170 62.100 0.197 0.000 2.001 124 T CB -0.333 68.639 68.868 0.174 0.000 1.845 124 T HN 0.580 nan 8.240 nan 0.000 0.444 125 E N 0.298 120.580 120.200 0.137 0.000 2.277 125 E HA 0.454 4.802 4.350 -0.003 0.000 0.274 125 E C -0.647 176.030 176.600 0.128 0.000 1.022 125 E CA -0.509 55.961 56.400 0.117 0.000 0.853 125 E CB 0.930 30.665 29.700 0.057 0.000 1.086 125 E HN 0.427 nan 8.360 nan 0.000 0.397 126 M N 1.621 121.310 119.600 0.148 0.000 2.471 126 M HA 0.136 4.614 4.480 -0.003 0.000 0.309 126 M C 1.162 177.540 176.300 0.130 0.000 1.186 126 M CA -0.348 55.069 55.300 0.194 0.000 1.008 126 M CB 1.608 34.433 32.600 0.375 0.000 1.551 126 M HN 0.660 nan 8.290 nan 0.000 0.477 127 S N -1.298 114.516 115.700 0.190 0.000 2.503 127 S HA 0.018 4.486 4.470 -0.003 0.000 0.217 127 S C 0.596 175.263 174.600 0.112 0.000 0.999 127 S CA -0.157 58.112 58.200 0.115 0.000 0.914 127 S CB -0.426 62.835 63.200 0.102 0.000 0.782 127 S HN 0.771 nan 8.310 nan 0.000 0.520 128 H N 1.035 120.123 119.070 0.030 0.000 2.546 128 H HA 0.433 4.987 4.556 -0.004 0.000 0.365 128 H C -2.354 172.978 175.328 0.008 0.000 1.220 128 H CA -1.840 54.221 56.048 0.021 0.000 1.386 128 H CB -0.375 29.405 29.762 0.031 0.000 1.510 128 H HN -0.088 nan 8.280 nan 0.000 0.591 129 P HA -0.085 nan 4.420 nan 0.000 0.215 129 P C 1.744 178.904 177.300 -0.234 0.000 1.153 129 P CA 2.232 65.259 63.100 -0.121 0.000 0.853 129 P CB -0.392 31.290 31.700 -0.031 0.000 0.788 130 G N 0.069 108.729 108.800 -0.234 0.000 2.479 130 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.220 130 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.220 130 G C 1.584 176.275 174.900 -0.348 0.000 1.115 130 G CA 0.728 45.715 45.100 -0.189 0.000 0.757 130 G HN 0.340 nan 8.290 nan 0.000 0.560 131 A N 0.602 122.996 122.820 -0.710 0.000 2.076 131 A HA -0.070 4.248 4.320 -0.003 0.000 0.220 131 A C 2.139 179.587 177.584 -0.227 0.000 1.160 131 A CA 1.897 53.693 52.037 -0.402 0.000 0.653 131 A CB -0.266 18.511 19.000 -0.371 0.000 0.801 131 A HN 0.391 nan 8.150 nan 0.000 0.455 132 E N 0.121 120.177 120.200 -0.239 0.000 2.153 132 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 132 E C 1.866 178.313 176.600 -0.254 0.000 0.988 132 E CA 1.293 57.576 56.400 -0.194 0.000 0.811 132 E CB -0.277 29.321 29.700 -0.170 0.000 0.746 132 E HN 0.732 nan 8.360 nan 0.000 0.466 133 M N -1.104 118.270 119.600 -0.377 0.000 2.099 133 M HA -0.122 4.356 4.480 -0.003 0.000 0.262 133 M C 1.321 177.080 176.300 -0.901 0.000 1.067 133 M CA 1.674 56.532 55.300 -0.737 0.000 1.124 133 M CB -0.117 31.879 32.600 -1.007 0.000 1.353 133 M HN 0.077 nan 8.290 nan 0.000 0.410 134 F N -2.084 117.812 119.950 -0.090 0.000 2.671 134 F HA 0.268 4.794 4.527 -0.001 0.000 0.303 134 F C 1.770 177.518 175.800 -0.087 0.000 0.935 134 F CA -0.359 57.584 58.000 -0.095 0.000 1.136 134 F CB -0.246 38.671 39.000 -0.138 0.000 0.929 134 F HN -0.121 nan 8.300 nan 0.000 0.659 135 I N 0.472 121.082 120.570 0.067 0.000 2.286 135 I HA -0.251 3.917 4.170 -0.003 0.000 0.245 135 I C 2.553 178.697 176.117 0.046 0.000 1.104 135 I CA 1.442 62.775 61.300 0.055 0.000 1.397 135 I CB -0.315 37.724 38.000 0.064 0.000 1.072 135 I HN 0.235 nan 8.210 nan 0.000 0.417 136 Q N 1.042 120.839 119.800 -0.004 0.000 2.096 136 Q HA -0.195 4.143 4.340 -0.003 0.000 0.204 136 Q C 2.143 178.145 176.000 0.003 0.000 0.982 136 Q CA 1.977 57.773 55.803 -0.012 0.000 0.850 136 Q CB -0.297 28.410 28.738 -0.051 0.000 0.901 136 Q HN 0.551 nan 8.270 nan 0.000 0.422 137 G N -0.621 108.183 108.800 0.007 0.000 2.509 137 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.218 137 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.218 137 G C 1.135 176.058 174.900 0.038 0.000 1.124 137 G CA 0.631 45.741 45.100 0.017 0.000 0.776 137 G HN 0.452 nan 8.290 nan 0.000 0.547 138 A N 0.117 122.972 122.820 0.059 0.000 2.252 138 A HA 0.689 5.007 4.320 -0.003 0.000 0.213 138 A C 2.472 180.105 177.584 0.081 0.000 1.188 138 A CA 1.195 53.278 52.037 0.076 0.000 0.863 138 A CB -0.096 18.966 19.000 0.104 0.000 0.893 138 A HN 0.448 nan 8.150 nan 0.000 0.495 139 A N 0.764 123.626 122.820 0.071 0.000 1.902 139 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 139 A C 1.683 179.301 177.584 0.057 0.000 1.181 139 A CA 1.968 54.052 52.037 0.077 0.000 0.623 139 A CB -0.486 18.550 19.000 0.059 0.000 0.818 139 A HN 0.388 nan 8.150 nan 0.000 0.443 140 D N -0.740 119.678 120.400 0.031 0.000 2.117 140 D HA -0.147 4.491 4.640 -0.003 0.000 0.197 140 D C 1.909 178.226 176.300 0.029 0.000 0.987 140 D CA 1.527 55.536 54.000 0.014 0.000 0.829 140 D CB -0.314 40.485 40.800 -0.001 0.000 0.961 140 D HN 0.727 nan 8.370 nan 0.000 0.460 141 E N 0.051 120.276 120.200 0.042 0.000 2.106 141 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 141 E C 2.206 178.849 176.600 0.071 0.000 0.984 141 E CA 0.433 56.863 56.400 0.049 0.000 0.806 141 E CB -0.026 29.704 29.700 0.049 0.000 0.750 141 E HN 0.236 nan 8.360 nan 0.000 0.458 142 I N 0.994 121.620 120.570 0.093 0.000 2.179 142 I HA -0.281 3.887 4.170 -0.003 0.000 0.242 142 I C 2.592 178.793 176.117 0.140 0.000 1.088 142 I CA 1.078 62.452 61.300 0.123 0.000 1.357 142 I CB -0.380 37.714 38.000 0.158 0.000 1.051 142 I HN 0.182 nan 8.210 nan 0.000 0.409 143 A N 0.858 123.751 122.820 0.121 0.000 1.883 143 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 143 A C 2.365 180.005 177.584 0.095 0.000 1.186 143 A CA 1.797 53.902 52.037 0.113 0.000 0.624 143 A CB -0.605 18.388 19.000 -0.011 0.000 0.822 143 A HN 0.295 nan 8.150 nan 0.000 0.444 144 R N -1.242 119.291 120.500 0.055 0.000 2.096 144 R HA -0.072 4.266 4.340 -0.003 0.000 0.235 144 R C 2.341 178.685 176.300 0.072 0.000 1.127 144 R CA 1.606 57.734 56.100 0.046 0.000 0.968 144 R CB -0.417 29.900 30.300 0.029 0.000 0.861 144 R HN 0.726 nan 8.270 nan 0.000 0.440 145 M N -0.056 119.594 119.600 0.083 0.000 2.080 145 M HA -0.121 4.357 4.480 -0.003 0.000 0.260 145 M C 2.016 178.376 176.300 0.100 0.000 1.068 145 M CA 2.255 57.603 55.300 0.080 0.000 1.109 145 M CB -0.383 32.264 32.600 0.078 0.000 1.342 145 M HN 0.282 nan 8.290 nan 0.000 0.405 146 G N -0.195 108.700 108.800 0.157 0.000 2.446 146 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 146 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 146 G C 1.335 176.359 174.900 0.207 0.000 1.168 146 G CA 1.147 46.362 45.100 0.193 0.000 0.771 146 G HN 0.411 nan 8.290 nan 0.000 0.551 147 V N 1.460 121.508 119.914 0.222 0.000 2.287 147 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 147 V C 2.536 178.685 176.094 0.091 0.000 1.053 147 V CA 2.242 64.633 62.300 0.152 0.000 1.027 147 V CB -0.454 31.412 31.823 0.072 0.000 0.646 147 V HN 0.280 nan 8.190 nan 0.000 0.447 148 D N -0.209 120.234 120.400 0.071 0.000 2.218 148 D HA -0.082 4.556 4.640 -0.003 0.000 0.204 148 D C 1.785 178.110 176.300 0.042 0.000 0.976 148 D CA 1.081 55.110 54.000 0.048 0.000 0.853 148 D CB -0.057 40.768 40.800 0.041 0.000 0.939 148 D HN 0.371 nan 8.370 nan 0.000 0.481 149 L N -0.995 120.257 121.223 0.047 0.000 2.607 149 L HA 0.218 4.556 4.340 -0.003 0.000 0.228 149 L C 1.305 178.189 176.870 0.023 0.000 1.123 149 L CA 0.218 55.076 54.840 0.030 0.000 0.890 149 L CB 0.270 42.344 42.059 0.026 0.000 1.103 149 L HN 0.083 nan 8.230 nan 0.000 0.468 150 G N 0.385 109.207 108.800 0.037 0.000 2.136 150 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.242 150 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.242 150 G C 0.267 175.173 174.900 0.010 0.000 0.989 150 G CA 0.054 45.171 45.100 0.028 0.000 0.682 150 G HN 0.089 nan 8.290 nan 0.000 0.522 151 V N 0.703 120.619 119.914 0.003 0.000 2.673 151 V HA 0.228 4.346 4.120 -0.003 0.000 0.303 151 V C 1.367 177.425 176.094 -0.060 0.000 1.046 151 V CA 0.732 62.964 62.300 -0.114 0.000 1.126 151 V CB 1.388 33.057 31.823 -0.257 0.000 0.934 151 V HN 0.262 nan 8.190 nan 0.000 0.487 152 K N 2.314 122.627 120.400 -0.145 0.000 2.380 152 K HA 0.271 4.589 4.320 -0.003 0.000 0.198 152 K C 0.026 176.602 176.600 -0.040 0.000 1.070 152 K CA 0.121 56.406 56.287 -0.003 0.000 1.040 152 K CB 0.397 32.880 32.500 -0.030 0.000 0.903 152 K HN 0.599 nan 8.250 nan 0.000 0.549 153 N N 0.438 118.886 118.700 -0.420 0.000 2.284 153 N HA 0.317 5.055 4.740 -0.003 0.000 0.300 153 N C -1.091 174.048 175.510 -0.619 0.000 1.047 153 N CA -0.354 52.379 53.050 -0.529 0.000 0.821 153 N CB 1.586 39.255 38.487 -1.362 0.000 1.337 153 N HN -0.119 nan 8.380 nan 0.000 0.482 154 Y N -0.571 119.699 120.300 -0.050 0.000 2.581 154 Y HA 0.516 5.064 4.550 -0.003 0.000 0.345 154 Y C -0.252 175.737 175.900 0.148 0.000 1.036 154 Y CA -1.023 57.117 58.100 0.066 0.000 1.042 154 Y CB 1.906 40.380 38.460 0.022 0.000 1.289 154 Y HN 0.074 nan 8.280 nan 0.000 0.471 155 V N 1.433 121.515 119.914 0.280 0.000 2.540 155 V HA 0.938 5.056 4.120 -0.003 0.000 0.302 155 V C -0.084 176.091 176.094 0.136 0.000 1.035 155 V CA -0.532 61.870 62.300 0.170 0.000 0.873 155 V CB 1.376 33.266 31.823 0.111 0.000 0.992 155 V HN 0.941 nan 8.190 nan 0.000 0.428 156 G N 4.106 112.960 108.800 0.090 0.000 2.690 156 G HA2 0.777 4.735 3.960 -0.003 0.000 0.291 156 G HA3 0.777 4.735 3.960 -0.003 0.000 0.291 156 G C -3.371 171.559 174.900 0.050 0.000 1.403 156 G CA -1.424 43.717 45.100 0.068 0.000 0.864 156 G HN 0.484 nan 8.290 nan 0.000 0.480 157 P HA 0.201 nan 4.420 nan 0.000 0.293 157 P C 0.660 177.981 177.300 0.035 0.000 1.300 157 P CA -0.114 63.010 63.100 0.041 0.000 0.792 157 P CB 2.148 33.869 31.700 0.035 0.000 0.925 158 S N 2.936 118.659 115.700 0.039 0.000 2.423 158 S HA -0.106 4.362 4.470 -0.003 0.000 0.231 158 S C 1.590 176.211 174.600 0.036 0.000 1.014 158 S CA 2.044 60.269 58.200 0.042 0.000 0.965 158 S CB -0.971 62.248 63.200 0.033 0.000 0.785 158 S HN 0.625 nan 8.310 nan 0.000 0.495 159 T N -0.755 113.815 114.554 0.028 0.000 3.118 159 T HA 0.183 4.531 4.350 -0.003 0.000 0.260 159 T C 0.776 175.481 174.700 0.008 0.000 1.139 159 T CA 0.176 62.287 62.100 0.018 0.000 1.085 159 T CB -0.233 68.646 68.868 0.018 0.000 0.934 159 T HN 0.297 nan 8.240 nan 0.000 0.518 160 R N 1.123 121.626 120.500 0.004 0.000 2.547 160 R HA 0.275 4.613 4.340 -0.003 0.000 0.280 160 R C -2.509 173.776 176.300 -0.026 0.000 1.630 160 R CA -1.737 54.354 56.100 -0.015 0.000 1.470 160 R CB 1.428 31.710 30.300 -0.029 0.000 1.178 160 R HN 0.133 nan 8.270 nan 0.000 0.591 161 P HA -0.156 nan 4.420 nan 0.000 0.218 161 P C 0.622 177.825 177.300 -0.161 0.000 1.148 161 P CA 1.226 64.334 63.100 0.014 0.000 0.822 161 P CB 0.483 32.253 31.700 0.116 0.000 0.784 162 E N -1.173 118.952 120.200 -0.126 0.000 2.152 162 E HA -0.086 4.262 4.350 -0.003 0.000 0.192 162 E C 2.124 178.600 176.600 -0.207 0.000 0.983 162 E CA 0.750 57.042 56.400 -0.180 0.000 0.818 162 E CB -0.349 29.294 29.700 -0.096 0.000 0.758 162 E HN 0.064 nan 8.360 nan 0.000 0.467 163 R N -0.009 120.402 120.500 -0.148 0.000 2.073 163 R HA -0.028 4.310 4.340 -0.003 0.000 0.229 163 R C 2.268 178.469 176.300 -0.166 0.000 1.120 163 R CA 0.558 56.582 56.100 -0.126 0.000 0.967 163 R CB -0.900 29.356 30.300 -0.074 0.000 0.862 163 R HN 0.208 nan 8.270 nan 0.000 0.436 164 L N 1.084 122.198 121.223 -0.181 0.000 2.042 164 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 164 L C 2.423 179.065 176.870 -0.380 0.000 1.076 164 L CA 1.840 56.569 54.840 -0.184 0.000 0.749 164 L CB -0.756 41.258 42.059 -0.075 0.000 0.893 164 L HN 0.116 nan 8.230 nan 0.000 0.432 165 S N -1.037 114.203 115.700 -0.767 0.000 2.368 165 S HA -0.234 4.234 4.470 -0.003 0.000 0.224 165 S C 2.259 176.614 174.600 -0.409 0.000 1.029 165 S CA 1.277 58.865 58.200 -1.020 0.000 0.988 165 S CB -0.311 62.125 63.200 -1.274 0.000 0.838 165 S HN 0.493 nan 8.310 nan 0.000 0.462 166 R N 1.004 121.331 120.500 -0.289 0.000 2.075 166 R HA 0.133 4.471 4.340 -0.003 0.000 0.232 166 R C 2.136 178.353 176.300 -0.138 0.000 1.126 166 R CA 1.563 57.562 56.100 -0.167 0.000 0.963 166 R CB -0.944 29.280 30.300 -0.126 0.000 0.858 166 R HN 0.506 nan 8.270 nan 0.000 0.435 167 L N 0.052 121.190 121.223 -0.143 0.000 2.046 167 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 167 L C 2.582 179.362 176.870 -0.151 0.000 1.077 167 L CA 1.580 56.343 54.840 -0.129 0.000 0.747 167 L CB -0.491 41.509 42.059 -0.098 0.000 0.896 167 L HN 0.151 nan 8.230 nan 0.000 0.432 168 R N 0.838 121.263 120.500 -0.125 0.000 2.091 168 R HA -0.229 4.109 4.340 -0.003 0.000 0.238 168 R C 2.084 178.341 176.300 -0.072 0.000 1.136 168 R CA 1.913 57.967 56.100 -0.075 0.000 0.959 168 R CB -0.514 29.802 30.300 0.028 0.000 0.856 168 R HN 0.429 nan 8.270 nan 0.000 0.437 169 E N -0.254 119.901 120.200 -0.075 0.000 2.085 169 E HA -0.199 4.149 4.350 -0.003 0.000 0.194 169 E C 1.894 178.454 176.600 -0.067 0.000 0.994 169 E CA 1.805 58.172 56.400 -0.055 0.000 0.801 169 E CB -0.157 29.510 29.700 -0.056 0.000 0.743 169 E HN 0.493 nan 8.360 nan 0.000 0.453 170 I N 1.298 121.811 120.570 -0.094 0.000 2.202 170 I HA -0.231 3.937 4.170 -0.003 0.000 0.242 170 I C 2.525 178.563 176.117 -0.132 0.000 1.091 170 I CA 1.018 62.260 61.300 -0.098 0.000 1.368 170 I CB -0.264 37.676 38.000 -0.099 0.000 1.058 170 I HN 0.308 nan 8.210 nan 0.000 0.410 171 I N -1.190 119.248 120.570 -0.219 0.000 3.251 171 I HA 0.317 4.485 4.170 -0.003 0.000 0.277 171 I C 1.064 177.100 176.117 -0.135 0.000 1.268 171 I CA 0.397 61.520 61.300 -0.296 0.000 1.449 171 I CB -0.829 36.760 38.000 -0.684 0.000 1.083 171 I HN 0.242 nan 8.210 nan 0.000 0.464 172 G N 1.645 110.395 108.800 -0.083 0.000 2.781 172 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.683 172 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.683 172 G C 0.027 174.924 174.900 -0.005 0.000 1.390 172 G CA -0.033 45.050 45.100 -0.029 0.000 0.850 172 G HN 0.287 nan 8.290 nan 0.000 0.557 173 Q N -0.354 119.456 119.800 0.016 0.000 2.378 173 Q HA 0.005 4.343 4.340 -0.003 0.000 0.205 173 Q C 1.736 177.767 176.000 0.051 0.000 0.954 173 Q CA 1.571 57.395 55.803 0.035 0.000 0.901 173 Q CB 0.063 28.820 28.738 0.033 0.000 0.981 173 Q HN 0.656 nan 8.270 nan 0.000 0.483 174 D N 0.214 120.642 120.400 0.047 0.000 2.289 174 D HA 0.028 4.666 4.640 -0.003 0.000 0.207 174 D C 0.255 176.611 176.300 0.094 0.000 0.966 174 D CA 0.256 54.292 54.000 0.061 0.000 0.868 174 D CB 0.316 41.142 40.800 0.043 0.000 0.943 174 D HN -0.046 nan 8.370 nan 0.000 0.514 175 S N 0.296 116.057 115.700 0.102 0.000 2.585 175 S HA 0.190 4.658 4.470 -0.003 0.000 0.273 175 S C -0.189 174.553 174.600 0.237 0.000 1.339 175 S CA -0.526 57.779 58.200 0.174 0.000 1.028 175 S CB 0.771 64.065 63.200 0.158 0.000 0.906 175 S HN 0.061 nan 8.310 nan 0.000 0.528 176 F N 2.891 122.899 119.950 0.097 0.000 2.410 176 F HA 0.610 5.135 4.527 -0.002 0.000 0.349 176 F C -0.730 175.169 175.800 0.166 0.000 1.117 176 F CA -1.242 56.810 58.000 0.088 0.000 1.104 176 F CB 0.694 39.705 39.000 0.019 0.000 1.122 176 F HN 0.318 nan 8.300 nan 0.000 0.483 177 L N 8.984 130.020 121.223 -0.311 0.000 2.376 177 L HA 0.602 4.940 4.340 -0.003 0.000 0.275 177 L C -1.095 175.569 176.870 -0.343 0.000 0.987 177 L CA -0.664 54.071 54.840 -0.176 0.000 0.828 177 L CB 1.267 43.303 42.059 -0.038 0.000 1.249 177 L HN 0.580 nan 8.230 nan 0.000 0.409 178 I N 1.090 121.545 120.570 -0.192 0.000 2.648 178 I HA 0.837 5.005 4.170 -0.003 0.000 0.304 178 I C -0.640 175.456 176.117 -0.034 0.000 1.009 178 I CA -0.519 60.691 61.300 -0.150 0.000 1.114 178 I CB 2.180 40.108 38.000 -0.120 0.000 1.293 178 I HN 0.634 nan 8.210 nan 0.000 0.449 179 S N 5.675 121.359 115.700 -0.026 0.000 2.736 179 S HA 0.630 5.098 4.470 -0.003 0.000 0.285 179 S C -2.860 171.744 174.600 0.007 0.000 1.163 179 S CA -1.043 57.161 58.200 0.006 0.000 1.025 179 S CB 1.701 64.913 63.200 0.021 0.000 1.030 179 S HN 0.653 nan 8.310 nan 0.000 0.486 180 P HA 0.619 nan 4.420 nan 0.000 0.283 180 P C 0.642 177.957 177.300 0.026 0.000 1.271 180 P CA 0.116 63.225 63.100 0.015 0.000 0.841 180 P CB 1.330 33.040 31.700 0.017 0.000 1.122 181 G N -0.629 108.184 108.800 0.021 0.000 2.229 181 G HA2 -0.052 3.906 3.960 -0.003 0.000 0.189 181 G HA3 -0.052 3.906 3.960 -0.003 0.000 0.189 181 G C 0.267 175.173 174.900 0.011 0.000 1.000 181 G CA 0.066 45.180 45.100 0.023 0.000 0.663 181 G HN 0.803 nan 8.290 nan 0.000 0.493 182 A N 0.229 123.051 122.820 0.004 0.000 2.440 182 A HA 0.770 5.088 4.320 -0.003 0.000 0.251 182 A C 1.777 179.350 177.584 -0.019 0.000 1.089 182 A CA 2.042 54.076 52.037 -0.004 0.000 0.779 182 A CB 0.231 19.228 19.000 -0.005 0.000 1.022 182 A HN 2.414 nan 8.150 nan 0.000 0.492 183 G N 1.428 110.214 108.800 -0.023 0.000 3.226 183 G HA2 0.021 3.979 3.960 -0.003 0.000 0.270 183 G HA3 0.021 3.979 3.960 -0.003 0.000 0.270 183 G C 1.510 176.387 174.900 -0.037 0.000 1.592 183 G CA 1.273 46.350 45.100 -0.037 0.000 1.055 183 G HN 1.981 nan 8.290 nan 0.000 0.582 184 A N -0.129 122.661 122.820 -0.050 0.000 1.940 184 A HA 0.009 4.327 4.320 -0.003 0.000 0.219 184 A C 2.185 179.756 177.584 -0.022 0.000 1.176 184 A CA 2.543 54.551 52.037 -0.047 0.000 0.631 184 A CB -0.496 18.462 19.000 -0.069 0.000 0.814 184 A HN 0.748 nan 8.150 nan 0.000 0.446 185 Q N -2.042 117.751 119.800 -0.011 0.000 2.403 185 Q HA 0.292 4.630 4.340 -0.003 0.000 0.203 185 Q C 1.124 177.127 176.000 0.006 0.000 0.932 185 Q CA 0.373 56.180 55.803 0.006 0.000 0.945 185 Q CB 0.288 29.039 28.738 0.022 0.000 1.045 185 Q HN 0.890 nan 8.270 nan 0.000 0.511 186 G N 0.282 109.080 108.800 -0.003 0.000 2.194 186 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.236 186 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.236 186 G C 0.419 175.320 174.900 0.002 0.000 0.987 186 G CA -0.399 44.700 45.100 -0.002 0.000 0.635 186 G HN 0.520 nan 8.290 nan 0.000 0.520 187 G N -0.078 108.726 108.800 0.006 0.000 2.544 187 G HA2 0.436 4.394 3.960 -0.003 0.000 0.242 187 G HA3 0.436 4.394 3.960 -0.003 0.000 0.242 187 G C -0.415 174.489 174.900 0.006 0.000 1.247 187 G CA 0.641 45.748 45.100 0.012 0.000 0.840 187 G HN 0.447 nan 8.290 nan 0.000 0.578 188 D N 1.354 121.761 120.400 0.012 0.000 2.280 188 D HA 0.396 5.034 4.640 -0.003 0.000 0.236 188 D C -1.360 174.942 176.300 0.003 0.000 1.082 188 D CA -1.911 52.092 54.000 0.004 0.000 0.834 188 D CB 2.038 42.842 40.800 0.006 0.000 1.100 188 D HN -0.004 nan 8.370 nan 0.000 0.486 189 P HA -0.076 nan 4.420 nan 0.000 0.215 189 P C 1.352 178.642 177.300 -0.017 0.000 1.157 189 P CA 1.298 64.391 63.100 -0.011 0.000 0.874 189 P CB 0.120 31.810 31.700 -0.018 0.000 0.790 190 G N -0.059 108.727 108.800 -0.023 0.000 2.459 190 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.217 190 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.217 190 G C 1.665 176.532 174.900 -0.055 0.000 1.183 190 G CA 1.228 46.306 45.100 -0.037 0.000 0.776 190 G HN 0.289 nan 8.290 nan 0.000 0.552 191 E N 0.206 120.388 120.200 -0.031 0.000 2.077 191 E HA -0.092 4.256 4.350 -0.003 0.000 0.193 191 E C 2.568 179.160 176.600 -0.015 0.000 0.989 191 E CA 1.846 58.232 56.400 -0.023 0.000 0.800 191 E CB -0.577 29.146 29.700 0.039 0.000 0.746 191 E HN 0.332 nan 8.360 nan 0.000 0.452 192 T N 0.621 115.191 114.554 0.028 0.000 2.788 192 T HA -0.082 4.266 4.350 -0.003 0.000 0.268 192 T C 1.587 176.300 174.700 0.021 0.000 1.044 192 T CA 1.243 63.389 62.100 0.077 0.000 1.139 192 T CB -0.185 68.715 68.868 0.053 0.000 0.867 192 T HN 0.154 nan 8.240 nan 0.000 0.454 193 L N 0.516 121.710 121.223 -0.047 0.000 2.610 193 L HA 0.122 4.460 4.340 -0.003 0.000 0.232 193 L C 2.517 179.283 176.870 -0.175 0.000 1.149 193 L CA 0.383 55.180 54.840 -0.071 0.000 0.872 193 L CB -0.354 41.677 42.059 -0.047 0.000 0.992 193 L HN 0.143 nan 8.230 nan 0.000 0.447 194 R N -0.542 119.743 120.500 -0.358 0.000 2.152 194 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 194 R C 1.379 177.227 176.300 -0.754 0.000 1.117 194 R CA 1.399 57.092 56.100 -0.678 0.000 0.981 194 R CB -0.045 29.570 30.300 -1.141 0.000 0.870 194 R HN 0.308 nan 8.270 nan 0.000 0.451 195 F N -0.994 118.949 119.950 -0.012 0.000 2.619 195 F HA 0.360 4.883 4.527 -0.007 0.000 0.281 195 F C 0.957 176.740 175.800 -0.028 0.000 1.065 195 F CA -0.573 57.416 58.000 -0.019 0.000 1.304 195 F CB -0.280 38.706 39.000 -0.022 0.000 1.059 195 F HN -0.177 nan 8.300 nan 0.000 0.648 196 A N 0.701 123.592 122.820 0.118 0.000 2.302 196 A HA 0.292 4.610 4.320 -0.003 0.000 0.285 196 A C 0.778 178.354 177.584 -0.013 0.000 1.105 196 A CA -0.293 51.760 52.037 0.027 0.000 0.816 196 A CB 0.175 19.183 19.000 0.013 0.000 1.067 196 A HN 0.264 nan 8.150 nan 0.000 0.489 197 D N 0.332 120.689 120.400 -0.071 0.000 2.249 197 D HA 0.235 4.873 4.640 -0.003 0.000 0.205 197 D C 0.624 176.937 176.300 0.020 0.000 0.962 197 D CA 1.706 55.704 54.000 -0.002 0.000 0.860 197 D CB 0.275 41.115 40.800 0.067 0.000 0.955 197 D HN 0.668 nan 8.370 nan 0.000 0.505 198 A N 0.604 123.384 122.820 -0.067 0.000 2.594 198 A HA 0.583 4.901 4.320 -0.003 0.000 0.295 198 A C -0.854 176.716 177.584 -0.024 0.000 1.071 198 A CA -0.825 51.212 52.037 0.001 0.000 0.685 198 A CB 1.229 20.275 19.000 0.077 0.000 1.285 198 A HN 0.105 nan 8.150 nan 0.000 0.405 199 I N -0.662 119.909 120.570 0.001 0.000 2.498 199 I HA 0.713 4.881 4.170 -0.003 0.000 0.301 199 I C -0.686 175.430 176.117 -0.001 0.000 0.984 199 I CA -0.788 60.510 61.300 -0.003 0.000 1.204 199 I CB 1.411 39.411 38.000 0.000 0.000 1.362 199 I HN 0.474 nan 8.210 nan 0.000 0.471 200 I N 5.467 126.033 120.570 -0.007 0.000 2.353 200 I HA 0.414 4.582 4.170 -0.003 0.000 0.293 200 I C -0.558 175.559 176.117 0.000 0.000 0.992 200 I CA -0.690 60.606 61.300 -0.007 0.000 1.268 200 I CB 1.711 39.701 38.000 -0.018 0.000 1.387 200 I HN 0.358 nan 8.210 nan 0.000 0.478 201 V N 5.608 125.526 119.914 0.007 0.000 2.577 201 V HA 0.567 4.685 4.120 -0.003 0.000 0.303 201 V C 0.451 176.557 176.094 0.020 0.000 1.042 201 V CA -0.309 61.989 62.300 -0.003 0.000 0.872 201 V CB 1.417 33.230 31.823 -0.017 0.000 0.998 201 V HN 0.968 nan 8.190 nan 0.000 0.423 202 G N 3.079 111.872 108.800 -0.012 0.000 2.583 202 G HA2 0.139 4.097 3.960 -0.003 0.000 0.214 202 G HA3 0.139 4.097 3.960 -0.003 0.000 0.214 202 G C 1.030 175.664 174.900 -0.443 0.000 2.072 202 G CA -0.150 44.963 45.100 0.020 0.000 0.745 202 G HN 0.533 nan 8.290 nan 0.000 0.762 203 R N 0.994 121.082 120.500 -0.688 0.000 2.105 203 R HA -0.089 4.249 4.340 -0.003 0.000 0.239 203 R C 2.909 178.905 176.300 -0.507 0.000 1.135 203 R CA 1.800 57.319 56.100 -0.967 0.000 0.967 203 R CB -0.300 29.697 30.300 -0.506 0.000 0.861 203 R HN 0.470 nan 8.270 nan 0.000 0.442 204 S N -0.114 115.416 115.700 -0.282 0.000 2.469 204 S HA -0.068 4.400 4.470 -0.003 0.000 0.238 204 S C 1.761 176.277 174.600 -0.140 0.000 0.998 204 S CA 0.864 58.964 58.200 -0.167 0.000 0.957 204 S CB -0.177 62.957 63.200 -0.110 0.000 0.764 204 S HN 0.250 nan 8.310 nan 0.000 0.514 205 I N 0.049 120.529 120.570 -0.151 0.000 2.899 205 I HA 0.077 4.245 4.170 -0.003 0.000 0.257 205 I C 2.316 178.422 176.117 -0.017 0.000 1.115 205 I CA 0.531 61.791 61.300 -0.067 0.000 1.451 205 I CB -0.313 37.677 38.000 -0.016 0.000 1.251 205 I HN 0.387 nan 8.210 nan 0.000 0.456 206 Y N 0.756 121.056 120.300 0.001 0.000 2.561 206 Y HA 0.188 4.738 4.550 -0.001 0.000 0.291 206 Y C 1.615 177.523 175.900 0.013 0.000 1.141 206 Y CA 0.677 58.784 58.100 0.011 0.000 1.303 206 Y CB -0.814 37.658 38.460 0.021 0.000 1.015 206 Y HN 0.043 nan 8.280 nan 0.000 0.547 207 L N 0.630 121.815 121.223 -0.062 0.000 2.640 207 L HA 0.475 4.813 4.340 -0.003 0.000 0.230 207 L C 1.172 178.035 176.870 -0.012 0.000 1.123 207 L CA -0.224 54.617 54.840 0.001 0.000 0.900 207 L CB -0.226 41.781 42.059 -0.086 0.000 1.146 207 L HN 0.254 nan 8.230 nan 0.000 0.484 208 A N 0.098 122.903 122.820 -0.024 0.000 2.462 208 A HA 0.032 4.350 4.320 -0.003 0.000 0.243 208 A C 0.800 178.388 177.584 0.006 0.000 1.076 208 A CA -0.272 51.754 52.037 -0.019 0.000 0.773 208 A CB 0.258 19.241 19.000 -0.030 0.000 1.010 208 A HN 0.172 nan 8.150 nan 0.000 0.493 209 D N 0.428 120.830 120.400 0.002 0.000 2.149 209 D HA -0.110 4.528 4.640 -0.003 0.000 0.198 209 D C 0.302 176.611 176.300 0.015 0.000 0.990 209 D CA 1.644 55.650 54.000 0.011 0.000 0.839 209 D CB 0.092 40.895 40.800 0.006 0.000 0.948 209 D HN 0.535 nan 8.370 nan 0.000 0.460 210 N N -0.430 118.275 118.700 0.008 0.000 2.746 210 N HA 0.141 4.879 4.740 -0.003 0.000 0.250 210 N C -2.259 173.256 175.510 0.008 0.000 1.146 210 N CA -1.805 51.253 53.050 0.013 0.000 0.828 210 N CB 1.829 40.321 38.487 0.009 0.000 1.158 210 N HN -0.248 nan 8.380 nan 0.000 0.519 211 P HA -0.039 nan 4.420 nan 0.000 0.217 211 P C 1.013 178.319 177.300 0.010 0.000 1.150 211 P CA 1.014 64.126 63.100 0.020 0.000 0.832 211 P CB 0.376 32.108 31.700 0.053 0.000 0.787 212 A N 0.208 123.058 122.820 0.049 0.000 1.902 212 A HA -0.109 4.209 4.320 -0.003 0.000 0.217 212 A C 2.341 179.902 177.584 -0.039 0.000 1.181 212 A CA 2.101 54.200 52.037 0.103 0.000 0.623 212 A CB -1.608 17.509 19.000 0.195 0.000 0.818 212 A HN 0.193 nan 8.150 nan 0.000 0.443 213 A N -0.211 122.595 122.820 -0.023 0.000 1.933 213 A HA 0.164 4.482 4.320 -0.003 0.000 0.218 213 A C 2.474 179.990 177.584 -0.113 0.000 1.175 213 A CA 2.051 54.053 52.037 -0.060 0.000 0.628 213 A CB -0.916 18.070 19.000 -0.023 0.000 0.814 213 A HN 1.023 nan 8.150 nan 0.000 0.444 214 A N -0.162 122.600 122.820 -0.097 0.000 1.898 214 A HA 0.201 4.519 4.320 -0.003 0.000 0.216 214 A C 2.508 179.996 177.584 -0.161 0.000 1.181 214 A CA 1.984 53.959 52.037 -0.103 0.000 0.620 214 A CB -0.994 17.962 19.000 -0.073 0.000 0.819 214 A HN 1.001 nan 8.150 nan 0.000 0.442 215 A N -0.060 122.624 122.820 -0.225 0.000 1.877 215 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 215 A C 2.528 179.795 177.584 -0.529 0.000 1.186 215 A CA 2.123 53.959 52.037 -0.335 0.000 0.620 215 A CB -1.104 17.693 19.000 -0.339 0.000 0.822 215 A HN 1.062 nan 8.150 nan 0.000 0.443 216 A N -0.446 121.924 122.820 -0.751 0.000 1.908 216 A HA 0.080 4.398 4.320 -0.003 0.000 0.218 216 A C 2.429 179.862 177.584 -0.252 0.000 1.181 216 A CA 2.049 53.730 52.037 -0.592 0.000 0.627 216 A CB -1.453 17.318 19.000 -0.381 0.000 0.818 216 A HN 0.768 nan 8.150 nan 0.000 0.445 217 G N -0.571 108.116 108.800 -0.189 0.000 2.418 217 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.217 217 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.217 217 G C 1.752 176.593 174.900 -0.098 0.000 1.158 217 G CA 1.540 46.573 45.100 -0.111 0.000 0.771 217 G HN 0.813 nan 8.290 nan 0.000 0.545 218 A N 0.855 123.605 122.820 -0.117 0.000 1.877 218 A HA 0.013 4.331 4.320 -0.003 0.000 0.216 218 A C 2.415 179.957 177.584 -0.070 0.000 1.186 218 A CA 1.421 53.407 52.037 -0.085 0.000 0.620 218 A CB -0.394 18.554 19.000 -0.086 0.000 0.822 218 A HN 0.377 nan 8.150 nan 0.000 0.443 219 I N -0.665 119.851 120.570 -0.090 0.000 2.226 219 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 219 I C 2.559 178.658 176.117 -0.031 0.000 1.100 219 I CA 1.688 62.960 61.300 -0.047 0.000 1.374 219 I CB -0.375 37.604 38.000 -0.035 0.000 1.057 219 I HN 0.554 nan 8.210 nan 0.000 0.413 220 E N 1.205 121.378 120.200 -0.044 0.000 2.058 220 E HA -0.276 4.072 4.350 -0.003 0.000 0.194 220 E C 2.196 178.783 176.600 -0.023 0.000 0.997 220 E CA 1.973 58.357 56.400 -0.026 0.000 0.801 220 E CB 0.001 29.682 29.700 -0.033 0.000 0.746 220 E HN 0.522 nan 8.360 nan 0.000 0.450 221 S N 0.428 116.110 115.700 -0.030 0.000 2.515 221 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 221 S C 1.776 176.363 174.600 -0.022 0.000 0.987 221 S CA 0.847 59.032 58.200 -0.026 0.000 0.936 221 S CB -0.521 62.661 63.200 -0.030 0.000 0.766 221 S HN 0.529 nan 8.310 nan 0.000 0.528 222 I N -2.177 118.381 120.570 -0.020 0.000 3.947 222 I HA 0.453 4.621 4.170 -0.003 0.000 0.327 222 I C 0.348 176.460 176.117 -0.008 0.000 1.519 222 I CA -0.931 60.360 61.300 -0.016 0.000 1.122 222 I CB 0.000 37.991 38.000 -0.015 0.000 1.146 222 I HN -0.010 nan 8.210 nan 0.000 0.442 223 K N 0.000 120.396 120.400 -0.006 0.000 2.780 223 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 223 K CA 0.000 56.288 56.287 0.002 0.000 0.838 223 K CB 0.000 32.502 32.500 0.003 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543