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 3c2n_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQXXX DATA SEQUENCE XXXXXXXSEE GVTFXXXXXX XXXMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLXXXXXXX GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.311 176.300 0.018 0.000 0.893 11 R CA 0.000 56.102 56.100 0.003 0.000 0.921 11 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 12 P HA 0.320 nan 4.420 nan 0.000 0.276 12 P C 0.433 177.783 177.300 0.083 0.000 1.252 12 P CA -0.680 62.451 63.100 0.052 0.000 0.802 12 P CB 1.483 33.213 31.700 0.050 0.000 1.035 13 R N 0.207 120.779 120.500 0.119 0.000 2.103 13 R HA -0.096 4.293 4.340 0.083 0.000 0.242 13 R C -0.311 176.161 176.300 0.287 0.000 1.142 13 R CA 1.252 57.457 56.100 0.175 0.000 0.960 13 R CB -0.138 30.270 30.300 0.180 0.000 0.858 13 R HN 0.538 nan 8.270 nan 0.000 0.439 14 F N -0.603 119.402 119.950 0.092 0.000 2.670 14 F HA 0.291 4.867 4.527 0.082 0.000 0.332 14 F C -1.648 174.218 175.800 0.110 0.000 1.179 14 F CA -0.558 57.510 58.000 0.112 0.000 1.076 14 F CB 1.905 40.987 39.000 0.137 0.000 1.322 14 F HN -0.165 nan 8.300 nan 0.000 0.515 15 S N 6.488 122.004 115.700 -0.308 0.000 2.736 15 S HA 0.559 5.078 4.470 0.083 0.000 0.285 15 S C -1.900 172.554 174.600 -0.244 0.000 1.163 15 S CA -0.359 57.744 58.200 -0.161 0.000 1.025 15 S CB 0.561 63.723 63.200 -0.065 0.000 1.030 15 S HN 0.526 nan 8.310 nan 0.000 0.486 16 F N 4.647 124.422 119.950 -0.292 0.000 2.404 16 F HA 0.717 5.293 4.527 0.082 0.000 0.354 16 F C -0.078 175.663 175.800 -0.097 0.000 1.122 16 F CA -0.487 57.387 58.000 -0.210 0.000 1.080 16 F CB 1.524 40.464 39.000 -0.100 0.000 1.131 16 F HN 0.447 nan 8.300 nan 0.000 0.471 17 S N 6.948 122.337 115.700 -0.517 0.000 2.519 17 S HA 0.650 5.169 4.470 0.083 0.000 0.309 17 S C -0.665 173.514 174.600 -0.701 0.000 1.100 17 S CA -0.666 57.227 58.200 -0.512 0.000 1.059 17 S CB 0.550 63.600 63.200 -0.249 0.000 1.008 17 S HN 0.547 nan 8.310 nan 0.000 0.478 18 I N 4.562 124.761 120.570 -0.618 0.000 2.304 18 I HA 0.347 4.567 4.170 0.083 0.000 0.291 18 I C 1.063 177.038 176.117 -0.238 0.000 1.018 18 I CA -0.436 60.598 61.300 -0.443 0.000 1.260 18 I CB 1.496 39.281 38.000 -0.358 0.000 1.390 18 I HN 0.821 nan 8.210 nan 0.000 0.475 19 A N 5.355 128.066 122.820 -0.180 0.000 2.044 19 A HA 0.679 5.048 4.320 0.083 0.000 0.213 19 A C 0.901 178.431 177.584 -0.090 0.000 1.169 19 A CA 0.702 52.667 52.037 -0.120 0.000 0.724 19 A CB 0.237 19.177 19.000 -0.101 0.000 0.840 19 A HN 0.753 nan 8.150 nan 0.000 0.463 20 A N -0.851 121.918 122.820 -0.086 0.000 2.605 20 A HA 0.727 5.097 4.320 0.083 0.000 0.294 20 A C -0.912 176.641 177.584 -0.053 0.000 1.062 20 A CA -0.809 51.192 52.037 -0.060 0.000 0.682 20 A CB 1.002 19.971 19.000 -0.052 0.000 1.278 20 A HN 0.309 nan 8.150 nan 0.000 0.410 21 R N 0.240 120.723 120.500 -0.029 0.000 2.740 21 R HA 0.748 5.137 4.340 0.083 0.000 0.273 21 R C -1.191 175.119 176.300 0.017 0.000 0.998 21 R CA -0.726 55.368 56.100 -0.010 0.000 0.900 21 R CB 2.467 32.767 30.300 0.000 0.000 1.223 21 R HN 0.761 nan 8.270 nan 0.000 0.466 22 E N 1.020 121.247 120.200 0.044 0.000 2.361 22 E HA 0.351 4.750 4.350 0.083 0.000 0.270 22 E C 0.003 176.670 176.600 0.112 0.000 0.911 22 E CA 0.109 56.562 56.400 0.089 0.000 0.818 22 E CB 1.139 30.924 29.700 0.142 0.000 1.332 22 E HN 0.780 nan 8.360 nan 0.000 0.402 23 G N 4.607 113.457 108.800 0.083 0.000 2.583 23 G HA2 -0.397 3.613 3.960 0.083 0.000 0.292 23 G HA3 -0.397 3.613 3.960 0.083 0.000 0.292 23 G C 0.612 175.558 174.900 0.077 0.000 1.203 23 G CA 0.492 45.640 45.100 0.080 0.000 0.987 23 G HN 0.581 nan 8.290 nan 0.000 0.554 24 K N 1.378 121.830 120.400 0.087 0.000 2.418 24 K HA 0.481 4.851 4.320 0.083 0.000 0.195 24 K C 1.372 178.025 176.600 0.089 0.000 1.035 24 K CA 0.554 56.890 56.287 0.083 0.000 1.003 24 K CB 0.180 32.724 32.500 0.073 0.000 0.793 24 K HN 0.769 nan 8.250 nan 0.000 0.494 25 A N 1.863 124.740 122.820 0.094 0.000 2.371 25 A HA 0.397 4.767 4.320 0.083 0.000 0.257 25 A C -0.378 177.198 177.584 -0.013 0.000 1.089 25 A CA -0.238 51.812 52.037 0.023 0.000 0.794 25 A CB 0.335 19.304 19.000 -0.053 0.000 1.029 25 A HN 0.154 nan 8.150 nan 0.000 0.488 26 R N 0.045 120.524 120.500 -0.036 0.000 2.744 26 R HA 0.746 5.136 4.340 0.083 0.000 0.279 26 R C -0.633 175.634 176.300 -0.054 0.000 0.977 26 R CA -0.415 55.670 56.100 -0.026 0.000 0.906 26 R CB 2.078 32.398 30.300 0.035 0.000 1.197 26 R HN 0.666 nan 8.270 nan 0.000 0.463 27 T N -0.066 114.448 114.554 -0.066 0.000 2.912 27 T HA 0.834 5.234 4.350 0.083 0.000 0.299 27 T C -0.603 174.053 174.700 -0.073 0.000 1.052 27 T CA -0.036 62.027 62.100 -0.062 0.000 0.996 27 T CB 1.452 70.262 68.868 -0.097 0.000 1.070 27 T HN 0.766 nan 8.240 nan 0.000 0.465 28 G N 1.762 110.538 108.800 -0.040 0.000 2.450 28 G HA2 0.616 4.626 3.960 0.083 0.000 0.273 28 G HA3 0.616 4.626 3.960 0.083 0.000 0.273 28 G C -0.957 173.929 174.900 -0.023 0.000 1.221 28 G CA 0.008 45.045 45.100 -0.104 0.000 0.900 28 G HN 1.120 nan 8.290 nan 0.000 0.483 29 T N -1.560 112.965 114.554 -0.048 0.000 2.909 29 T HA 0.704 5.104 4.350 0.083 0.000 0.299 29 T C -0.853 173.900 174.700 0.088 0.000 1.073 29 T CA -0.534 61.579 62.100 0.022 0.000 0.999 29 T CB 1.884 70.734 68.868 -0.031 0.000 1.098 29 T HN 0.580 nan 8.240 nan 0.000 0.477 30 I N 1.884 122.501 120.570 0.079 0.000 2.321 30 I HA 0.348 4.567 4.170 0.083 0.000 0.291 30 I C 0.388 176.438 176.117 -0.112 0.000 0.998 30 I CA -0.612 60.654 61.300 -0.057 0.000 1.227 30 I CB 1.294 39.232 38.000 -0.103 0.000 1.368 30 I HN 0.602 nan 8.210 nan 0.000 0.466 31 E N 7.586 127.684 120.200 -0.171 0.000 2.197 31 E HA 0.585 4.985 4.350 0.083 0.000 0.281 31 E C -0.794 175.751 176.600 -0.091 0.000 0.995 31 E CA -0.440 55.900 56.400 -0.099 0.000 0.808 31 E CB 1.886 31.542 29.700 -0.073 0.000 1.093 31 E HN 0.504 nan 8.360 nan 0.000 0.394 32 M N 1.334 120.925 119.600 -0.015 0.000 2.691 32 M HA 0.257 4.787 4.480 0.083 0.000 0.293 32 M C 1.202 177.523 176.300 0.035 0.000 1.259 32 M CA -0.563 54.768 55.300 0.051 0.000 0.827 32 M CB 1.384 34.047 32.600 0.106 0.000 1.753 32 M HN 0.431 nan 8.290 nan 0.000 0.465 33 K N 0.549 120.977 120.400 0.047 0.000 2.103 33 K HA -0.046 4.324 4.320 0.083 0.000 0.207 33 K C 1.521 178.113 176.600 -0.014 0.000 1.048 33 K CA 1.779 58.074 56.287 0.015 0.000 0.930 33 K CB -0.676 31.834 32.500 0.016 0.000 0.716 33 K HN 0.664 nan 8.250 nan 0.000 0.444 34 R N -0.899 119.592 120.500 -0.015 0.000 2.310 34 R HA 0.256 4.645 4.340 0.083 0.000 0.202 34 R C 0.563 176.838 176.300 -0.041 0.000 0.933 34 R CA 0.428 56.498 56.100 -0.049 0.000 1.054 34 R CB 0.332 30.592 30.300 -0.067 0.000 0.985 34 R HN 0.560 nan 8.270 nan 0.000 0.489 35 G N -0.588 108.203 108.800 -0.016 0.000 2.356 35 G HA2 0.066 4.076 3.960 0.083 0.000 0.300 35 G HA3 0.066 4.076 3.960 0.083 0.000 0.300 35 G C -1.617 173.281 174.900 -0.002 0.000 1.331 35 G CA -0.988 44.100 45.100 -0.020 0.000 0.905 35 G HN -0.097 nan 8.290 nan 0.000 0.587 36 V N 0.410 120.320 119.914 -0.006 0.000 2.472 36 V HA 0.628 4.797 4.120 0.083 0.000 0.290 36 V C 0.195 176.301 176.094 0.019 0.000 1.037 36 V CA -0.483 61.815 62.300 -0.004 0.000 0.908 36 V CB 1.410 33.225 31.823 -0.013 0.000 0.985 36 V HN 0.589 nan 8.190 nan 0.000 0.454 37 I N 4.761 125.345 120.570 0.023 0.000 2.362 37 I HA 0.477 4.697 4.170 0.083 0.000 0.289 37 I C 0.290 176.435 176.117 0.047 0.000 0.994 37 I CA -0.452 60.875 61.300 0.045 0.000 1.158 37 I CB 1.368 39.396 38.000 0.046 0.000 1.315 37 I HN 0.481 nan 8.210 nan 0.000 0.451 38 R N 3.696 124.226 120.500 0.049 0.000 2.340 38 R HA 0.442 4.831 4.340 0.083 0.000 0.300 38 R C -0.093 176.245 176.300 0.064 0.000 1.069 38 R CA -0.280 55.846 56.100 0.044 0.000 0.984 38 R CB 1.072 31.389 30.300 0.029 0.000 1.003 38 R HN 0.686 nan 8.270 nan 0.000 0.459 39 T N 0.512 115.111 114.554 0.075 0.000 2.885 39 T HA 0.481 4.880 4.350 0.083 0.000 0.285 39 T C -2.641 172.091 174.700 0.055 0.000 1.019 39 T CA -2.829 59.328 62.100 0.096 0.000 1.010 39 T CB 2.169 71.137 68.868 0.166 0.000 1.022 39 T HN 0.194 nan 8.240 nan 0.000 0.466 40 P HA 0.416 nan 4.420 nan 0.000 0.268 40 P C -1.030 176.370 177.300 0.167 0.000 1.204 40 P CA -0.190 62.989 63.100 0.132 0.000 0.768 40 P CB 0.382 32.185 31.700 0.173 0.000 0.842 41 A N 3.477 126.426 122.820 0.216 0.000 2.350 41 A HA 0.640 5.009 4.320 0.083 0.000 0.324 41 A C -1.321 176.465 177.584 0.337 0.000 1.118 41 A CA -0.504 51.651 52.037 0.196 0.000 0.783 41 A CB 0.412 19.465 19.000 0.088 0.000 1.236 41 A HN 0.471 nan 8.150 nan 0.000 0.457 42 F N 2.705 122.750 119.950 0.159 0.000 2.427 42 F HA 0.642 5.215 4.527 0.078 0.000 0.346 42 F C -0.134 175.714 175.800 0.080 0.000 1.120 42 F CA -0.827 57.274 58.000 0.169 0.000 1.033 42 F CB 1.347 40.449 39.000 0.169 0.000 1.126 42 F HN 0.484 nan 8.300 nan 0.000 0.462 43 M N 8.615 127.760 119.600 -0.757 0.000 2.047 43 M HA 0.335 4.865 4.480 0.083 0.000 0.342 43 M C -2.478 173.354 176.300 -0.781 0.000 1.058 43 M CA -1.847 53.109 55.300 -0.574 0.000 0.991 43 M CB 1.021 33.365 32.600 -0.427 0.000 1.474 43 M HN 0.316 nan 8.290 nan 0.000 0.419 44 P HA 0.052 nan 4.420 nan 0.000 0.266 44 P C -0.693 176.436 177.300 -0.286 0.000 1.195 44 P CA -0.176 62.770 63.100 -0.257 0.000 0.768 44 P CB 0.571 32.190 31.700 -0.134 0.000 0.838 45 V N 3.041 122.836 119.914 -0.198 0.000 2.439 45 V HA 0.590 4.760 4.120 0.083 0.000 0.282 45 V C 1.019 177.024 176.094 -0.150 0.000 1.039 45 V CA 0.022 62.221 62.300 -0.169 0.000 0.913 45 V CB 1.277 33.032 31.823 -0.113 0.000 0.983 45 V HN 0.760 nan 8.190 nan 0.000 0.460 46 G N 1.911 110.617 108.800 -0.157 0.000 4.138 46 G HA2 0.498 4.507 3.960 0.083 0.000 0.335 46 G HA3 0.498 4.507 3.960 0.083 0.000 0.335 46 G C 0.653 175.493 174.900 -0.099 0.000 1.517 46 G CA 0.521 45.536 45.100 -0.141 0.000 0.960 46 G HN 0.888 nan 8.290 nan 0.000 0.493 47 T N 0.188 114.685 114.554 -0.095 0.000 2.867 47 T HA 0.316 4.715 4.350 0.083 0.000 0.268 47 T C 1.638 176.291 174.700 -0.078 0.000 1.057 47 T CA 1.909 63.953 62.100 -0.094 0.000 1.136 47 T CB 0.176 68.908 68.868 -0.226 0.000 0.874 47 T HN 0.863 nan 8.240 nan 0.000 0.466 48 A N -0.085 122.690 122.820 -0.075 0.000 3.106 48 A HA 0.725 5.095 4.320 0.083 0.000 0.306 48 A C 1.188 178.789 177.584 0.028 0.000 1.192 48 A CA 0.598 52.631 52.037 -0.007 0.000 0.994 48 A CB -0.986 18.003 19.000 -0.018 0.000 1.107 48 A HN 1.733 nan 8.150 nan 0.000 0.585 49 A N -0.849 121.987 122.820 0.026 0.000 2.930 49 A HA -0.049 4.321 4.320 0.083 0.000 0.273 49 A C 0.554 178.119 177.584 -0.032 0.000 1.435 49 A CA 1.386 53.450 52.037 0.044 0.000 0.780 49 A CB -2.232 16.890 19.000 0.203 0.000 1.034 49 A HN 2.153 nan 8.150 nan 0.000 0.562 50 T N -1.605 112.911 114.554 -0.062 0.000 3.047 50 T HA 0.496 4.896 4.350 0.083 0.000 0.340 50 T C -0.642 173.998 174.700 -0.100 0.000 1.421 50 T CA 0.268 62.319 62.100 -0.082 0.000 1.090 50 T CB 1.414 70.240 68.868 -0.070 0.000 1.292 50 T HN 1.222 nan 8.240 nan 0.000 0.480 51 V N 5.827 125.673 119.914 -0.114 0.000 2.427 51 V HA 0.338 4.507 4.120 0.083 0.000 0.268 51 V C 0.987 177.037 176.094 -0.073 0.000 1.046 51 V CA -0.559 61.674 62.300 -0.113 0.000 0.970 51 V CB 0.836 32.575 31.823 -0.140 0.000 1.001 51 V HN 0.954 nan 8.190 nan 0.000 0.476 52 K N 5.229 125.589 120.400 -0.066 0.000 2.397 52 K HA -0.060 4.310 4.320 0.083 0.000 0.263 52 K C 1.017 177.592 176.600 -0.042 0.000 1.143 52 K CA 0.906 57.161 56.287 -0.053 0.000 1.207 52 K CB -0.382 32.090 32.500 -0.047 0.000 0.804 52 K HN 1.327 nan 8.250 nan 0.000 0.494 53 A N 3.031 125.827 122.820 -0.040 0.000 2.899 53 A HA -0.183 4.187 4.320 0.083 0.000 0.257 53 A C -0.346 177.225 177.584 -0.022 0.000 1.335 53 A CA 1.250 53.267 52.037 -0.035 0.000 0.924 53 A CB -1.967 17.009 19.000 -0.041 0.000 1.105 53 A HN 0.597 nan 8.150 nan 0.000 0.765 54 L N -0.743 120.470 121.223 -0.017 0.000 2.410 54 L HA 0.429 4.819 4.340 0.083 0.000 0.270 54 L C 0.386 177.262 176.870 0.010 0.000 0.983 54 L CA -0.877 53.965 54.840 0.004 0.000 0.822 54 L CB 1.903 43.968 42.059 0.010 0.000 1.285 54 L HN 0.249 nan 8.230 nan 0.000 0.409 55 K N 2.801 123.219 120.400 0.030 0.000 2.319 55 K HA 0.113 4.483 4.320 0.083 0.000 0.265 55 K C -1.611 175.042 176.600 0.089 0.000 1.000 55 K CA -1.368 54.947 56.287 0.046 0.000 0.943 55 K CB 0.815 33.345 32.500 0.050 0.000 0.950 55 K HN 0.248 nan 8.250 nan 0.000 0.485 56 P HA -0.251 nan 4.420 nan 0.000 0.218 56 P C 0.813 178.280 177.300 0.280 0.000 1.148 56 P CA 1.357 64.621 63.100 0.273 0.000 0.822 56 P CB 0.065 31.973 31.700 0.347 0.000 0.784 57 E N -0.747 119.550 120.200 0.162 0.000 2.153 57 E HA -0.185 4.214 4.350 0.083 0.000 0.194 57 E C 1.768 178.448 176.600 0.133 0.000 0.988 57 E CA 1.836 58.309 56.400 0.122 0.000 0.811 57 E CB -1.269 28.476 29.700 0.075 0.000 0.746 57 E HN 0.208 nan 8.360 nan 0.000 0.466 58 T N -0.545 114.086 114.554 0.127 0.000 3.057 58 T HA 0.092 4.491 4.350 0.083 0.000 0.254 58 T C 1.897 176.680 174.700 0.138 0.000 1.094 58 T CA 0.493 62.665 62.100 0.121 0.000 1.088 58 T CB 0.086 69.016 68.868 0.104 0.000 0.934 58 T HN 0.077 nan 8.240 nan 0.000 0.497 59 V N 1.931 121.940 119.914 0.159 0.000 2.332 59 V HA -0.085 4.084 4.120 0.083 0.000 0.248 59 V C 2.907 179.160 176.094 0.266 0.000 1.055 59 V CA 2.081 64.481 62.300 0.167 0.000 1.038 59 V CB -0.761 31.114 31.823 0.087 0.000 0.651 59 V HN 0.415 nan 8.190 nan 0.000 0.450 60 R N 1.183 121.900 120.500 0.361 0.000 2.092 60 R HA -0.017 4.372 4.340 0.083 0.000 0.231 60 R C 2.110 178.510 176.300 0.167 0.000 1.119 60 R CA 1.778 58.051 56.100 0.289 0.000 0.970 60 R CB -1.003 29.382 30.300 0.142 0.000 0.864 60 R HN 0.429 nan 8.270 nan 0.000 0.440 61 A N -0.360 122.543 122.820 0.139 0.000 2.019 61 A HA -0.137 4.233 4.320 0.083 0.000 0.219 61 A C 2.047 179.700 177.584 0.115 0.000 1.164 61 A CA 1.899 54.001 52.037 0.108 0.000 0.644 61 A CB -1.113 17.949 19.000 0.103 0.000 0.805 61 A HN 0.628 nan 8.150 nan 0.000 0.449 62 T N -4.280 110.353 114.554 0.132 0.000 3.035 62 T HA 0.311 4.710 4.350 0.083 0.000 0.268 62 T C 1.436 176.209 174.700 0.123 0.000 1.109 62 T CA 1.375 63.550 62.100 0.126 0.000 1.119 62 T CB -0.147 68.795 68.868 0.124 0.000 0.900 62 T HN 1.668 nan 8.240 nan 0.000 0.503 63 G N 0.724 109.603 108.800 0.131 0.000 2.168 63 G HA2 0.095 4.104 3.960 0.083 0.000 0.197 63 G HA3 0.095 4.104 3.960 0.083 0.000 0.197 63 G C 0.224 175.215 174.900 0.152 0.000 0.997 63 G CA -0.172 44.999 45.100 0.119 0.000 0.658 63 G HN 1.099 nan 8.290 nan 0.000 0.513 64 A N 0.258 123.197 122.820 0.199 0.000 2.511 64 A HA 0.529 4.899 4.320 0.083 0.000 0.242 64 A C 1.022 178.790 177.584 0.307 0.000 1.069 64 A CA 0.965 53.140 52.037 0.231 0.000 0.763 64 A CB 0.308 19.428 19.000 0.201 0.000 1.001 64 A HN 0.175 nan 8.150 nan 0.000 0.498 65 D N 0.446 120.994 120.400 0.246 0.000 2.392 65 D HA 0.220 4.910 4.640 0.083 0.000 0.206 65 D C 0.151 176.661 176.300 0.350 0.000 1.046 65 D CA 0.800 54.943 54.000 0.238 0.000 0.865 65 D CB 0.476 41.354 40.800 0.130 0.000 0.969 65 D HN 0.569 nan 8.370 nan 0.000 0.509 66 I N 0.527 121.288 120.570 0.319 0.000 2.842 66 I HA 0.289 4.509 4.170 0.083 0.000 0.297 66 I C -1.712 174.363 176.117 -0.071 0.000 1.380 66 I CA -0.934 60.506 61.300 0.233 0.000 1.018 66 I CB 2.203 40.251 38.000 0.081 0.000 1.311 66 I HN -0.221 nan 8.210 nan 0.000 0.439 67 I N 3.777 124.176 120.570 -0.285 0.000 3.067 67 I HA 0.628 4.848 4.170 0.083 0.000 0.312 67 I C -1.878 174.042 176.117 -0.329 0.000 1.073 67 I CA -0.995 60.026 61.300 -0.465 0.000 1.016 67 I CB 2.114 39.607 38.000 -0.846 0.000 1.227 67 I HN 0.615 nan 8.210 nan 0.000 0.456 68 L N 1.913 122.956 121.223 -0.299 0.000 2.322 68 L HA 0.877 5.266 4.340 0.083 0.000 0.281 68 L C -0.064 176.709 176.870 -0.162 0.000 1.014 68 L CA -0.027 54.688 54.840 -0.209 0.000 0.815 68 L CB 1.478 43.427 42.059 -0.183 0.000 1.247 68 L HN 0.943 nan 8.230 nan 0.000 0.421 69 G N 2.484 111.219 108.800 -0.108 0.000 2.788 69 G HA2 0.331 4.341 3.960 0.083 0.000 0.293 69 G HA3 0.331 4.341 3.960 0.083 0.000 0.293 69 G C -1.693 173.216 174.900 0.015 0.000 1.305 69 G CA -0.603 44.466 45.100 -0.051 0.000 1.005 69 G HN 0.560 nan 8.290 nan 0.000 0.496 70 N N -0.840 117.905 118.700 0.075 0.000 2.430 70 N HA 0.175 4.964 4.740 0.083 0.000 0.290 70 N C 0.718 176.318 175.510 0.150 0.000 1.063 70 N CA -0.381 52.754 53.050 0.142 0.000 0.883 70 N CB 2.119 40.766 38.487 0.267 0.000 1.465 70 N HN 0.252 nan 8.380 nan 0.000 0.493 71 T N 2.232 116.868 114.554 0.137 0.000 2.720 71 T HA -0.166 4.233 4.350 0.083 0.000 0.268 71 T C 1.452 176.230 174.700 0.129 0.000 1.037 71 T CA 1.339 63.510 62.100 0.119 0.000 1.144 71 T CB -0.371 68.575 68.868 0.131 0.000 0.864 71 T HN 0.643 nan 8.240 nan 0.000 0.444 72 Y N 1.404 121.713 120.300 0.015 0.000 2.114 72 Y HA -0.233 4.366 4.550 0.082 0.000 0.284 72 Y C 2.668 178.528 175.900 -0.067 0.000 1.143 72 Y CA 1.663 59.725 58.100 -0.063 0.000 1.135 72 Y CB -0.405 37.931 38.460 -0.206 0.000 0.980 72 Y HN 0.325 nan 8.280 nan 0.000 0.499 73 H N -0.023 119.148 119.070 0.169 0.000 2.353 73 H HA -0.133 4.474 4.556 0.085 0.000 0.300 73 H C 2.364 177.680 175.328 -0.020 0.000 1.090 73 H CA 2.019 58.102 56.048 0.057 0.000 1.327 73 H CB -0.406 29.431 29.762 0.126 0.000 1.383 73 H HN 0.396 nan 8.280 nan 0.000 0.508 74 L N 0.898 122.198 121.223 0.128 0.000 2.217 74 L HA -0.135 4.255 4.340 0.083 0.000 0.211 74 L C 2.797 179.663 176.870 -0.006 0.000 1.107 74 L CA 0.763 55.639 54.840 0.059 0.000 0.783 74 L CB -0.329 41.761 42.059 0.052 0.000 0.919 74 L HN 0.286 nan 8.230 nan 0.000 0.442 75 M N -1.313 118.269 119.600 -0.030 0.000 2.319 75 M HA -0.121 4.408 4.480 0.083 0.000 0.265 75 M C 1.812 178.065 176.300 -0.078 0.000 1.068 75 M CA 1.755 57.024 55.300 -0.052 0.000 1.118 75 M CB -0.255 32.324 32.600 -0.034 0.000 1.395 75 M HN 0.159 nan 8.290 nan 0.000 0.435 76 L N 0.673 121.828 121.223 -0.113 0.000 2.162 76 L HA 0.161 4.551 4.340 0.083 0.000 0.205 76 L C 1.401 178.247 176.870 -0.040 0.000 1.086 76 L CA 0.762 55.542 54.840 -0.100 0.000 0.778 76 L CB -0.341 41.617 42.059 -0.167 0.000 0.928 76 L HN 0.490 nan 8.230 nan 0.000 0.446 77 R N 0.412 120.908 120.500 -0.008 0.000 2.518 77 R HA 0.361 4.750 4.340 0.083 0.000 0.287 77 R C -2.616 173.709 176.300 0.042 0.000 1.135 77 R CA -1.054 55.058 56.100 0.020 0.000 0.967 77 R CB -0.458 29.867 30.300 0.041 0.000 1.212 77 R HN -0.144 nan 8.270 nan 0.000 0.422 78 P HA 0.218 nan 4.420 nan 0.000 0.255 78 P C 0.385 177.650 177.300 -0.059 0.000 1.248 78 P CA 0.842 63.938 63.100 -0.006 0.000 0.807 78 P CB 0.654 32.344 31.700 -0.016 0.000 1.150 79 G N -0.055 108.704 108.800 -0.068 0.000 3.069 79 G HA2 0.088 4.097 3.960 0.083 0.000 0.686 79 G HA3 0.088 4.097 3.960 0.083 0.000 0.686 79 G C 0.614 175.451 174.900 -0.106 0.000 1.161 79 G CA -0.422 44.630 45.100 -0.080 0.000 0.804 79 G HN 0.166 nan 8.290 nan 0.000 0.608 80 A N 1.516 124.285 122.820 -0.084 0.000 1.873 80 A HA 0.147 4.517 4.320 0.083 0.000 0.215 80 A C 2.087 179.613 177.584 -0.098 0.000 1.186 80 A CA 2.370 54.355 52.037 -0.086 0.000 0.616 80 A CB -0.361 18.607 19.000 -0.054 0.000 0.823 80 A HN 0.879 nan 8.150 nan 0.000 0.442 81 E N -0.460 119.691 120.200 -0.081 0.000 2.085 81 E HA -0.191 4.208 4.350 0.083 0.000 0.194 81 E C 2.159 178.700 176.600 -0.098 0.000 0.994 81 E CA 1.491 57.845 56.400 -0.076 0.000 0.801 81 E CB -0.237 29.429 29.700 -0.058 0.000 0.743 81 E HN 0.620 nan 8.360 nan 0.000 0.453 82 R N 0.416 120.846 120.500 -0.116 0.000 2.083 82 R HA -0.121 4.268 4.340 0.083 0.000 0.237 82 R C 2.239 178.404 176.300 -0.224 0.000 1.137 82 R CA 1.489 57.502 56.100 -0.145 0.000 0.951 82 R CB -0.375 29.839 30.300 -0.144 0.000 0.851 82 R HN 0.180 nan 8.270 nan 0.000 0.434 83 I N 0.788 121.177 120.570 -0.303 0.000 2.208 83 I HA -0.287 3.933 4.170 0.083 0.000 0.245 83 I C 2.525 178.505 176.117 -0.228 0.000 1.097 83 I CA 1.358 62.412 61.300 -0.410 0.000 1.363 83 I CB -0.368 37.397 38.000 -0.392 0.000 1.051 83 I HN 0.375 nan 8.210 nan 0.000 0.413 84 A N 0.983 123.709 122.820 -0.157 0.000 1.902 84 A HA -0.266 4.104 4.320 0.083 0.000 0.217 84 A C 2.623 180.157 177.584 -0.083 0.000 1.181 84 A CA 2.472 54.442 52.037 -0.112 0.000 0.623 84 A CB -0.926 18.013 19.000 -0.103 0.000 0.818 84 A HN 0.384 nan 8.150 nan 0.000 0.443 85 K N -0.007 120.342 120.400 -0.084 0.000 2.152 85 K HA 0.062 4.432 4.320 0.083 0.000 0.206 85 K C 1.664 178.238 176.600 -0.044 0.000 1.048 85 K CA 1.690 57.944 56.287 -0.056 0.000 0.933 85 K CB -1.119 31.348 32.500 -0.055 0.000 0.721 85 K HN 0.545 nan 8.250 nan 0.000 0.447 86 L N -0.987 120.197 121.223 -0.065 0.000 2.591 86 L HA 0.261 4.651 4.340 0.083 0.000 0.228 86 L C 1.601 178.485 176.870 0.022 0.000 1.133 86 L CA 0.494 55.325 54.840 -0.014 0.000 0.880 86 L CB 0.155 42.196 42.059 -0.029 0.000 1.033 86 L HN 0.622 nan 8.230 nan 0.000 0.450 87 G N -0.688 108.110 108.800 -0.003 0.000 2.184 87 G HA2 0.006 4.016 3.960 0.083 0.000 0.206 87 G HA3 0.006 4.016 3.960 0.083 0.000 0.206 87 G C 0.507 175.427 174.900 0.033 0.000 0.995 87 G CA -0.271 44.841 45.100 0.021 0.000 0.651 87 G HN 0.792 nan 8.290 nan 0.000 0.511 88 G N -1.673 107.131 108.800 0.006 0.000 2.662 88 G HA2 0.192 4.202 3.960 0.083 0.000 0.686 88 G HA3 0.192 4.202 3.960 0.083 0.000 0.686 88 G C 0.445 175.403 174.900 0.097 0.000 1.271 88 G CA -0.025 45.091 45.100 0.027 0.000 0.816 88 G HN 1.500 nan 8.290 nan 0.000 0.608 89 L N 0.293 121.566 121.223 0.085 0.000 2.083 89 L HA 0.042 4.431 4.340 0.083 0.000 0.209 89 L C 2.638 179.598 176.870 0.150 0.000 1.083 89 L CA 2.834 57.738 54.840 0.107 0.000 0.752 89 L CB -0.692 41.358 42.059 -0.015 0.000 0.899 89 L HN 0.740 nan 8.230 nan 0.000 0.433 90 H N -1.801 117.358 119.070 0.150 0.000 2.321 90 H HA -0.131 4.474 4.556 0.081 0.000 0.300 90 H C 2.384 177.801 175.328 0.149 0.000 1.087 90 H CA 1.663 57.812 56.048 0.169 0.000 1.319 90 H CB -0.261 29.575 29.762 0.123 0.000 1.379 90 H HN 0.438 nan 8.280 nan 0.000 0.501 91 S N 0.389 116.245 115.700 0.260 0.000 2.368 91 S HA -0.158 4.361 4.470 0.083 0.000 0.224 91 S C 2.059 176.781 174.600 0.204 0.000 1.029 91 S CA 0.774 59.084 58.200 0.183 0.000 0.988 91 S CB -0.466 62.819 63.200 0.141 0.000 0.838 91 S HN 0.282 nan 8.310 nan 0.000 0.462 92 F N 3.148 123.133 119.950 0.059 0.000 2.095 92 F HA -0.078 4.503 4.527 0.091 0.000 0.298 92 F C 2.118 177.943 175.800 0.041 0.000 1.104 92 F CA 2.194 60.216 58.000 0.037 0.000 1.232 92 F CB -0.505 38.507 39.000 0.021 0.000 0.987 92 F HN 0.402 nan 8.300 nan 0.000 0.475 93 M N -1.641 117.989 119.600 0.050 0.000 2.441 93 M HA 0.427 4.956 4.480 0.083 0.000 0.244 93 M C 1.284 177.606 176.300 0.038 0.000 1.122 93 M CA 0.893 56.157 55.300 -0.060 0.000 1.041 93 M CB 0.043 32.639 32.600 -0.006 0.000 1.438 93 M HN 0.178 nan 8.290 nan 0.000 0.484 94 G N 1.633 110.494 108.800 0.103 0.000 2.212 94 G HA2 -0.240 3.769 3.960 0.083 0.000 0.255 94 G HA3 -0.240 3.769 3.960 0.083 0.000 0.255 94 G C -0.796 174.227 174.900 0.204 0.000 1.062 94 G CA 0.187 45.358 45.100 0.117 0.000 0.815 94 G HN 0.767 nan 8.290 nan 0.000 0.497 95 W N 1.790 123.118 121.300 0.046 0.000 2.362 95 W HA 0.507 5.206 4.660 0.065 0.000 0.316 95 W C 0.065 176.681 176.519 0.161 0.000 1.024 95 W CA -0.223 57.160 57.345 0.063 0.000 1.270 95 W CB 1.248 30.718 29.460 0.017 0.000 1.273 95 W HN 0.287 nan 8.180 nan 0.000 0.424 96 D N 3.582 123.813 120.400 -0.281 0.000 2.340 96 D HA 0.092 4.781 4.640 0.083 0.000 0.217 96 D C 0.382 176.524 176.300 -0.263 0.000 1.081 96 D CA 0.103 54.009 54.000 -0.157 0.000 0.842 96 D CB 0.338 41.043 40.800 -0.159 0.000 0.934 96 D HN 0.203 nan 8.370 nan 0.000 0.511 97 R N 0.103 120.219 120.500 -0.641 0.000 2.606 97 R HA 0.496 4.886 4.340 0.083 0.000 0.249 97 R C -2.448 174.018 176.300 0.277 0.000 1.127 97 R CA -2.057 53.859 56.100 -0.307 0.000 1.133 97 R CB 0.239 30.161 30.300 -0.630 0.000 1.243 97 R HN -0.049 nan 8.270 nan 0.000 0.558 98 P HA 0.004 nan 4.420 nan 0.000 0.267 98 P C -0.827 176.743 177.300 0.449 0.000 1.200 98 P CA 0.741 64.059 63.100 0.364 0.000 0.772 98 P CB 0.428 32.250 31.700 0.204 0.000 0.855 99 I N 2.716 123.468 120.570 0.304 0.000 2.466 99 I HA 0.343 4.563 4.170 0.083 0.000 0.289 99 I C -0.181 175.932 176.117 -0.006 0.000 1.026 99 I CA -0.903 60.436 61.300 0.064 0.000 1.078 99 I CB 1.718 39.656 38.000 -0.103 0.000 1.249 99 I HN 0.181 nan 8.210 nan 0.000 0.429 100 L N 6.625 127.786 121.223 -0.103 0.000 2.307 100 L HA 0.587 4.976 4.340 0.083 0.000 0.282 100 L C -0.030 176.777 176.870 -0.106 0.000 1.051 100 L CA 0.006 54.752 54.840 -0.157 0.000 0.804 100 L CB 1.416 43.301 42.059 -0.289 0.000 1.197 100 L HN 0.717 nan 8.230 nan 0.000 0.431 101 T N -0.153 114.365 114.554 -0.060 0.000 2.824 101 T HA 0.361 4.760 4.350 0.083 0.000 0.282 101 T C -0.457 174.257 174.700 0.024 0.000 0.993 101 T CA -0.906 61.188 62.100 -0.010 0.000 0.967 101 T CB 1.566 70.446 68.868 0.021 0.000 0.960 101 T HN 0.499 nan 8.240 nan 0.000 0.441 102 D N 1.145 121.575 120.400 0.051 0.000 2.344 102 D HA 0.228 4.918 4.640 0.083 0.000 0.244 102 D C 1.376 177.746 176.300 0.117 0.000 1.134 102 D CA -0.348 53.701 54.000 0.081 0.000 0.930 102 D CB 1.421 42.265 40.800 0.073 0.000 1.175 102 D HN 0.618 nan 8.370 nan 0.000 0.437 103 S N 0.861 116.651 115.700 0.150 0.000 2.528 103 S HA 0.252 4.771 4.470 0.083 0.000 0.219 103 S C 1.531 176.335 174.600 0.340 0.000 0.985 103 S CA 0.487 58.834 58.200 0.245 0.000 0.914 103 S CB 0.403 63.790 63.200 0.312 0.000 0.776 103 S HN 0.845 nan 8.310 nan 0.000 0.526 104 G N 0.584 109.536 108.800 0.254 0.000 2.218 104 G HA2 -0.181 3.828 3.960 0.083 0.000 0.216 104 G HA3 -0.181 3.828 3.960 0.083 0.000 0.216 104 G C 0.992 175.997 174.900 0.175 0.000 0.994 104 G CA -0.006 45.246 45.100 0.254 0.000 0.637 104 G HN 0.924 nan 8.290 nan 0.000 0.505 105 G N -0.374 108.485 108.800 0.099 0.000 2.527 105 G HA2 0.035 4.044 3.960 0.083 0.000 0.219 105 G HA3 0.035 4.044 3.960 0.083 0.000 0.219 105 G C 1.205 176.069 174.900 -0.059 0.000 1.117 105 G CA 1.872 46.885 45.100 -0.144 0.000 0.759 105 G HN 0.800 nan 8.290 nan 0.000 0.556 106 Y N 0.076 120.294 120.300 -0.136 0.000 2.464 106 Y HA 0.349 4.949 4.550 0.083 0.000 0.288 106 Y C 1.759 177.524 175.900 -0.226 0.000 1.133 106 Y CA -0.079 57.933 58.100 -0.146 0.000 1.223 106 Y CB 0.229 38.627 38.460 -0.103 0.000 1.187 106 Y HN 0.144 nan 8.280 nan 0.000 0.539 119 E N 0.753 121.116 120.200 0.270 0.000 2.204 119 E HA 0.012 4.412 4.350 0.083 0.000 0.195 119 E C 2.017 178.918 176.600 0.501 0.000 0.990 119 E CA 2.284 58.909 56.400 0.374 0.000 0.821 119 E CB -0.474 29.357 29.700 0.218 0.000 0.750 119 E HN 0.740 nan 8.360 nan 0.000 0.477 120 E N -0.243 120.128 120.200 0.285 0.000 2.107 120 E HA 0.257 4.656 4.350 0.083 0.000 0.191 120 E C 1.257 177.868 176.600 0.017 0.000 0.982 120 E CA 1.270 57.753 56.400 0.139 0.000 0.809 120 E CB -0.330 29.414 29.700 0.074 0.000 0.756 120 E HN 0.439 nan 8.360 nan 0.000 0.459 121 G N -2.239 106.643 108.800 0.135 0.000 2.513 121 G HA2 0.378 4.387 3.960 0.083 0.000 0.182 121 G HA3 0.378 4.387 3.960 0.083 0.000 0.182 121 G C -1.218 173.825 174.900 0.238 0.000 1.190 121 G CA 0.262 45.381 45.100 0.033 0.000 0.987 121 G HN 1.086 nan 8.290 nan 0.000 0.479 122 V N 0.658 120.697 119.914 0.210 0.000 2.932 122 V HA 0.823 4.993 4.120 0.083 0.000 0.307 122 V C -0.407 175.851 176.094 0.274 0.000 1.147 122 V CA 0.613 63.086 62.300 0.288 0.000 0.951 122 V CB 1.986 34.041 31.823 0.386 0.000 1.031 122 V HN 1.881 nan 8.190 nan 0.000 0.426 123 T N 3.533 118.222 114.554 0.225 0.000 2.885 123 T HA 0.905 5.304 4.350 0.083 0.000 0.285 123 T C -0.784 174.036 174.700 0.200 0.000 1.019 123 T CA -0.386 61.772 62.100 0.098 0.000 1.010 123 T CB 1.582 70.450 68.868 -0.000 0.000 1.022 123 T HN 1.336 nan 8.240 nan 0.000 0.466 135 L N 3.429 124.695 121.223 0.072 0.000 2.401 135 L HA 0.901 5.290 4.340 0.083 0.000 0.266 135 L C -0.509 176.094 176.870 -0.445 0.000 0.991 135 L CA 0.087 54.831 54.840 -0.159 0.000 0.818 135 L CB 2.176 44.209 42.059 -0.044 0.000 1.321 135 L HN 0.935 nan 8.230 nan 0.000 0.413 136 S N 2.164 117.395 115.700 -0.782 0.000 2.625 136 S HA 0.678 5.197 4.470 0.083 0.000 0.271 136 S C -2.611 171.431 174.600 -0.930 0.000 1.161 136 S CA -1.075 56.642 58.200 -0.805 0.000 0.820 136 S CB 1.763 64.715 63.200 -0.413 0.000 1.137 136 S HN 0.328 nan 8.310 nan 0.000 0.470 137 P HA -0.123 nan 4.420 nan 0.000 0.216 137 P C 0.951 178.133 177.300 -0.198 0.000 1.157 137 P CA 1.684 64.635 63.100 -0.249 0.000 0.880 137 P CB -0.022 31.597 31.700 -0.135 0.000 0.791 138 E N -1.237 118.847 120.200 -0.194 0.000 2.072 138 E HA -0.169 4.231 4.350 0.083 0.000 0.191 138 E C 2.165 178.690 176.600 -0.126 0.000 0.985 138 E CA 0.945 57.277 56.400 -0.113 0.000 0.801 138 E CB -0.524 29.119 29.700 -0.094 0.000 0.750 138 E HN 0.004 nan 8.360 nan 0.000 0.452 139 R N 0.401 120.786 120.500 -0.193 0.000 2.075 139 R HA 0.009 4.399 4.340 0.083 0.000 0.232 139 R C 2.280 178.482 176.300 -0.163 0.000 1.126 139 R CA 1.647 57.646 56.100 -0.167 0.000 0.963 139 R CB -0.850 29.337 30.300 -0.189 0.000 0.858 139 R HN 0.143 nan 8.270 nan 0.000 0.435 140 S N -0.268 115.268 115.700 -0.273 0.000 2.356 140 S HA -0.039 4.480 4.470 0.083 0.000 0.223 140 S C 1.830 176.419 174.600 -0.018 0.000 1.032 140 S CA 1.206 59.305 58.200 -0.169 0.000 1.005 140 S CB -0.219 62.801 63.200 -0.300 0.000 0.867 140 S HN 0.311 nan 8.310 nan 0.000 0.449 141 I N 1.917 122.490 120.570 0.006 0.000 2.286 141 I HA -0.090 4.129 4.170 0.083 0.000 0.248 141 I C 2.543 178.712 176.117 0.088 0.000 1.115 141 I CA 1.386 62.743 61.300 0.095 0.000 1.392 141 I CB -1.520 36.558 38.000 0.130 0.000 1.065 141 I HN 0.548 nan 8.210 nan 0.000 0.418 142 E N 1.239 121.460 120.200 0.033 0.000 2.077 142 E HA -0.209 4.191 4.350 0.083 0.000 0.193 142 E C 2.413 179.059 176.600 0.078 0.000 0.989 142 E CA 1.170 57.601 56.400 0.051 0.000 0.800 142 E CB -0.002 29.699 29.700 0.001 0.000 0.746 142 E HN 0.420 nan 8.360 nan 0.000 0.452 143 I N 0.947 121.535 120.570 0.030 0.000 2.179 143 I HA -0.314 3.905 4.170 0.083 0.000 0.242 143 I C 2.614 178.754 176.117 0.039 0.000 1.088 143 I CA 1.336 62.648 61.300 0.020 0.000 1.357 143 I CB -0.245 37.757 38.000 0.003 0.000 1.051 143 I HN 0.202 nan 8.210 nan 0.000 0.409 144 Q N -0.570 119.273 119.800 0.071 0.000 2.170 144 Q HA -0.285 4.104 4.340 0.083 0.000 0.203 144 Q C 2.108 178.168 176.000 0.100 0.000 0.976 144 Q CA 1.767 57.622 55.803 0.087 0.000 0.858 144 Q CB -0.332 28.477 28.738 0.119 0.000 0.907 144 Q HN 0.581 nan 8.270 nan 0.000 0.433 145 H N 0.802 119.891 119.070 0.031 0.000 2.353 145 H HA -0.066 4.540 4.556 0.084 0.000 0.300 145 H C 1.799 177.130 175.328 0.005 0.000 1.090 145 H CA 1.431 57.484 56.048 0.009 0.000 1.327 145 H CB -0.168 29.580 29.762 -0.023 0.000 1.383 145 H HN 0.115 nan 8.280 nan 0.000 0.508 146 L N -0.165 120.956 121.223 -0.171 0.000 2.083 146 L HA -0.168 4.221 4.340 0.083 0.000 0.209 146 L C 2.391 179.161 176.870 -0.166 0.000 1.083 146 L CA 1.016 55.738 54.840 -0.197 0.000 0.752 146 L CB -0.337 41.680 42.059 -0.070 0.000 0.899 146 L HN 0.343 nan 8.230 nan 0.000 0.433 147 L N -0.507 120.659 121.223 -0.095 0.000 2.217 147 L HA -0.005 4.384 4.340 0.083 0.000 0.211 147 L C 1.463 178.320 176.870 -0.021 0.000 1.107 147 L CA 0.755 55.562 54.840 -0.055 0.000 0.783 147 L CB -0.678 41.368 42.059 -0.022 0.000 0.919 147 L HN 0.514 nan 8.230 nan 0.000 0.442 148 G N 0.573 109.348 108.800 -0.041 0.000 2.182 148 G HA2 -0.286 3.724 3.960 0.083 0.000 0.248 148 G HA3 -0.286 3.724 3.960 0.083 0.000 0.248 148 G C 0.334 175.339 174.900 0.175 0.000 1.042 148 G CA 0.400 45.523 45.100 0.038 0.000 0.775 148 G HN 0.372 nan 8.290 nan 0.000 0.501 149 S N -0.620 115.153 115.700 0.122 0.000 2.560 149 S HA 0.301 4.821 4.470 0.083 0.000 0.284 149 S C 1.389 176.098 174.600 0.182 0.000 1.327 149 S CA 0.670 58.956 58.200 0.143 0.000 1.055 149 S CB 0.572 63.822 63.200 0.083 0.000 0.868 149 S HN 0.292 nan 8.310 nan 0.000 0.506 150 D N 2.746 123.262 120.400 0.194 0.000 2.183 150 D HA 0.110 4.800 4.640 0.083 0.000 0.205 150 D C 0.245 176.609 176.300 0.107 0.000 0.962 150 D CA 0.996 55.096 54.000 0.166 0.000 0.849 150 D CB 0.163 41.071 40.800 0.181 0.000 0.978 150 D HN 0.523 nan 8.370 nan 0.000 0.488 151 I N 2.190 122.762 120.570 0.003 0.000 2.382 151 I HA 0.155 4.375 4.170 0.083 0.000 0.285 151 I C -0.507 175.531 176.117 -0.132 0.000 1.007 151 I CA -0.600 60.601 61.300 -0.166 0.000 1.142 151 I CB 2.323 40.051 38.000 -0.453 0.000 1.289 151 I HN -0.349 nan 8.210 nan 0.000 0.453 152 V N 6.819 126.703 119.914 -0.049 0.000 2.439 152 V HA 0.381 4.550 4.120 0.083 0.000 0.282 152 V C 0.407 176.484 176.094 -0.028 0.000 1.039 152 V CA -0.529 61.792 62.300 0.035 0.000 0.913 152 V CB 1.496 33.449 31.823 0.217 0.000 0.983 152 V HN 0.578 nan 8.190 nan 0.000 0.460 153 M N 3.617 123.228 119.600 0.018 0.000 2.264 153 M HA 0.517 5.047 4.480 0.083 0.000 0.352 153 M C 0.375 176.719 176.300 0.073 0.000 1.173 153 M CA -0.489 54.831 55.300 0.034 0.000 1.075 153 M CB 1.224 33.858 32.600 0.057 0.000 1.621 153 M HN 0.729 nan 8.290 nan 0.000 0.457 154 A N 2.982 125.819 122.820 0.029 0.000 2.520 154 A HA 0.193 4.563 4.320 0.083 0.000 0.235 154 A C -0.505 177.179 177.584 0.167 0.000 1.065 154 A CA -0.114 51.976 52.037 0.087 0.000 0.764 154 A CB -0.102 18.880 19.000 -0.030 0.000 1.002 154 A HN 0.746 nan 8.150 nan 0.000 0.502 155 F N 2.763 122.763 119.950 0.083 0.000 2.424 155 F HA 0.381 4.957 4.527 0.082 0.000 0.356 155 F C 0.187 176.149 175.800 0.271 0.000 1.110 155 F CA -0.343 57.722 58.000 0.109 0.000 1.161 155 F CB 0.551 39.552 39.000 0.003 0.000 1.115 155 F HN 0.743 nan 8.300 nan 0.000 0.507 156 D N 3.691 123.957 120.400 -0.224 0.000 2.497 156 D HA 0.213 4.903 4.640 0.083 0.000 0.243 156 D C -1.372 174.813 176.300 -0.193 0.000 1.039 156 D CA -0.852 53.107 54.000 -0.068 0.000 1.052 156 D CB 1.271 42.027 40.800 -0.072 0.000 1.344 156 D HN 0.588 nan 8.370 nan 0.000 0.553 157 E N -0.171 119.933 120.200 -0.159 0.000 2.073 157 E HA 0.378 4.777 4.350 0.083 0.000 0.269 157 E C -0.887 175.626 176.600 -0.145 0.000 0.917 157 E CA -0.718 55.562 56.400 -0.201 0.000 0.757 157 E CB 0.614 30.062 29.700 -0.419 0.000 1.111 157 E HN 0.380 nan 8.360 nan 0.000 0.410 158 C N 3.110 122.346 119.300 -0.105 0.000 2.605 158 C HA 0.263 4.773 4.460 0.083 0.000 0.404 158 C C 0.479 175.438 174.990 -0.052 0.000 1.284 158 C CA -0.272 58.708 59.018 -0.063 0.000 2.199 158 C CB 0.625 28.338 27.740 -0.046 0.000 2.647 158 C HN 0.650 nan 8.230 nan 0.000 0.604 159 T N 4.566 119.110 114.554 -0.016 0.000 2.781 159 T HA 0.289 4.689 4.350 0.083 0.000 0.305 159 T C -2.256 172.469 174.700 0.042 0.000 1.001 159 T CA -0.399 61.707 62.100 0.010 0.000 0.950 159 T CB 0.508 69.396 68.868 0.034 0.000 0.955 159 T HN 0.519 nan 8.240 nan 0.000 0.471 160 P HA 0.087 nan 4.420 nan 0.000 0.267 160 P C -1.139 176.227 177.300 0.109 0.000 1.200 160 P CA -0.312 62.816 63.100 0.046 0.000 0.772 160 P CB 0.349 32.052 31.700 0.005 0.000 0.855 161 Y N 3.334 123.631 120.300 -0.005 0.000 2.352 161 Y HA 0.496 5.096 4.550 0.083 0.000 0.339 161 Y C -2.135 173.765 175.900 0.000 0.000 0.992 161 Y CA -2.397 55.702 58.100 -0.002 0.000 1.100 161 Y CB 0.480 38.933 38.460 -0.011 0.000 1.192 161 Y HN 0.379 nan 8.280 nan 0.000 0.458 162 P HA 0.672 nan 4.420 nan 0.000 0.276 162 P C -1.717 175.467 177.300 -0.194 0.000 1.252 162 P CA -0.645 62.007 63.100 -0.746 0.000 0.802 162 P CB 1.238 32.513 31.700 -0.708 0.000 1.035 163 A N 0.097 122.894 122.820 -0.039 0.000 2.449 163 A HA 0.643 5.012 4.320 0.083 0.000 0.302 163 A C -0.064 177.622 177.584 0.170 0.000 1.048 163 A CA -0.546 51.536 52.037 0.075 0.000 0.708 163 A CB 0.872 19.946 19.000 0.123 0.000 1.274 163 A HN 0.633 nan 8.150 nan 0.000 0.410 164 T N 0.207 114.806 114.554 0.076 0.000 2.860 164 T HA 0.409 4.808 4.350 0.083 0.000 0.299 164 T C -1.812 172.844 174.700 -0.072 0.000 1.045 164 T CA -1.007 61.109 62.100 0.026 0.000 1.071 164 T CB 0.528 69.377 68.868 -0.031 0.000 0.985 164 T HN 0.270 nan 8.240 nan 0.000 0.537 165 P HA -0.140 nan 4.420 nan 0.000 0.216 165 P C 1.936 179.066 177.300 -0.283 0.000 1.153 165 P CA 1.313 64.025 63.100 -0.648 0.000 0.858 165 P CB -0.110 31.181 31.700 -0.682 0.000 0.789 166 S N -0.987 114.607 115.700 -0.177 0.000 2.383 166 S HA -0.183 4.336 4.470 0.083 0.000 0.227 166 S C 2.271 176.825 174.600 -0.076 0.000 1.026 166 S CA 1.619 59.751 58.200 -0.113 0.000 0.981 166 S CB -0.749 62.399 63.200 -0.086 0.000 0.818 166 S HN 0.021 nan 8.310 nan 0.000 0.472 167 R N 0.894 121.360 120.500 -0.056 0.000 2.062 167 R HA 0.381 4.771 4.340 0.083 0.000 0.229 167 R C 2.686 178.977 176.300 -0.014 0.000 1.128 167 R CA 1.761 57.842 56.100 -0.032 0.000 0.960 167 R CB -1.787 28.503 30.300 -0.017 0.000 0.855 167 R HN 0.686 nan 8.270 nan 0.000 0.432 168 A N 0.897 123.731 122.820 0.023 0.000 1.908 168 A HA 0.187 4.556 4.320 0.083 0.000 0.218 168 A C 2.796 180.394 177.584 0.025 0.000 1.181 168 A CA 2.111 54.195 52.037 0.079 0.000 0.627 168 A CB -0.832 18.321 19.000 0.254 0.000 0.818 168 A HN 0.935 nan 8.150 nan 0.000 0.445 169 A N -0.761 122.045 122.820 -0.023 0.000 1.873 169 A HA -0.027 4.343 4.320 0.083 0.000 0.215 169 A C 2.440 179.994 177.584 -0.050 0.000 1.186 169 A CA 1.920 53.934 52.037 -0.038 0.000 0.616 169 A CB -0.943 18.017 19.000 -0.067 0.000 0.823 169 A HN 0.441 nan 8.150 nan 0.000 0.442 170 S N -0.287 115.378 115.700 -0.059 0.000 2.370 170 S HA -0.173 4.347 4.470 0.083 0.000 0.226 170 S C 2.329 176.865 174.600 -0.106 0.000 1.033 170 S CA 1.628 59.783 58.200 -0.075 0.000 1.011 170 S CB -0.371 62.787 63.200 -0.070 0.000 0.852 170 S HN 0.689 nan 8.310 nan 0.000 0.457 171 S N 0.861 116.503 115.700 -0.097 0.000 2.368 171 S HA -0.018 4.502 4.470 0.083 0.000 0.224 171 S C 1.944 176.456 174.600 -0.146 0.000 1.029 171 S CA 1.005 59.123 58.200 -0.136 0.000 0.988 171 S CB -0.341 62.806 63.200 -0.089 0.000 0.838 171 S HN 0.437 nan 8.310 nan 0.000 0.462 172 M N 1.307 120.859 119.600 -0.081 0.000 2.117 172 M HA -0.082 4.448 4.480 0.083 0.000 0.262 172 M C 1.747 178.000 176.300 -0.078 0.000 1.065 172 M CA 1.827 57.091 55.300 -0.061 0.000 1.114 172 M CB -0.962 31.631 32.600 -0.012 0.000 1.361 172 M HN 0.393 nan 8.290 nan 0.000 0.408 173 E N -0.255 119.897 120.200 -0.081 0.000 2.077 173 E HA -0.241 4.159 4.350 0.083 0.000 0.193 173 E C 2.143 178.666 176.600 -0.127 0.000 0.989 173 E CA 1.471 57.825 56.400 -0.075 0.000 0.800 173 E CB -0.288 29.375 29.700 -0.062 0.000 0.746 173 E HN 0.521 nan 8.360 nan 0.000 0.452 174 R N 0.718 121.080 120.500 -0.231 0.000 2.081 174 R HA -0.116 4.274 4.340 0.083 0.000 0.235 174 R C 2.244 178.247 176.300 -0.495 0.000 1.131 174 R CA 1.717 57.554 56.100 -0.439 0.000 0.960 174 R CB -0.084 29.828 30.300 -0.646 0.000 0.856 174 R HN -0.010 nan 8.270 nan 0.000 0.436 175 S N 0.449 115.943 115.700 -0.343 0.000 2.399 175 S HA -0.114 4.406 4.470 0.083 0.000 0.231 175 S C 1.834 176.440 174.600 0.010 0.000 1.022 175 S CA 1.315 59.422 58.200 -0.154 0.000 0.983 175 S CB -0.062 63.076 63.200 -0.103 0.000 0.803 175 S HN 0.307 nan 8.310 nan 0.000 0.480 176 M N 1.134 120.734 119.600 -0.001 0.000 2.200 176 M HA 0.051 4.581 4.480 0.083 0.000 0.265 176 M C 2.041 178.416 176.300 0.126 0.000 1.066 176 M CA 1.209 56.553 55.300 0.074 0.000 1.127 176 M CB -1.182 31.450 32.600 0.053 0.000 1.379 176 M HN 0.250 nan 8.290 nan 0.000 0.420 177 R N -0.892 119.664 120.500 0.093 0.000 2.081 177 R HA -0.190 4.199 4.340 0.083 0.000 0.235 177 R C 2.095 178.605 176.300 0.350 0.000 1.131 177 R CA 1.505 57.708 56.100 0.172 0.000 0.960 177 R CB -0.300 30.075 30.300 0.124 0.000 0.856 177 R HN 0.374 nan 8.270 nan 0.000 0.436 178 W N 0.403 121.762 121.300 0.098 0.000 2.402 178 W HA 0.048 4.757 4.660 0.082 0.000 0.286 178 W C 2.347 178.956 176.519 0.150 0.000 1.221 178 W CA 0.493 57.919 57.345 0.134 0.000 1.257 178 W CB -0.829 28.712 29.460 0.135 0.000 1.120 178 W HN 0.185 nan 8.180 nan 0.000 0.551 179 A N 0.914 123.945 122.820 0.352 0.000 1.902 179 A HA -0.176 4.193 4.320 0.083 0.000 0.217 179 A C 2.215 180.026 177.584 0.378 0.000 1.181 179 A CA 3.213 55.445 52.037 0.325 0.000 0.623 179 A CB -1.085 18.064 19.000 0.248 0.000 0.818 179 A HN 0.207 nan 8.150 nan 0.000 0.443 180 K N 0.146 120.715 120.400 0.282 0.000 2.057 180 K HA -0.136 4.233 4.320 0.083 0.000 0.207 180 K C 2.166 178.868 176.600 0.169 0.000 1.049 180 K CA 1.702 58.104 56.287 0.193 0.000 0.931 180 K CB -0.661 31.927 32.500 0.148 0.000 0.714 180 K HN 0.642 nan 8.250 nan 0.000 0.440 181 R N 0.295 120.913 120.500 0.195 0.000 2.092 181 R HA -0.038 4.351 4.340 0.083 0.000 0.231 181 R C 2.838 179.220 176.300 0.136 0.000 1.119 181 R CA 1.487 57.673 56.100 0.144 0.000 0.970 181 R CB -0.224 30.154 30.300 0.130 0.000 0.864 181 R HN 0.458 nan 8.270 nan 0.000 0.440 182 S N 0.624 116.438 115.700 0.190 0.000 2.356 182 S HA -0.188 4.332 4.470 0.083 0.000 0.223 182 S C 1.817 176.541 174.600 0.207 0.000 1.032 182 S CA 1.513 59.833 58.200 0.200 0.000 1.005 182 S CB -0.229 63.117 63.200 0.244 0.000 0.867 182 S HN 0.233 nan 8.310 nan 0.000 0.449 183 R N 1.799 122.417 120.500 0.196 0.000 2.083 183 R HA -0.123 4.266 4.340 0.083 0.000 0.237 183 R C 1.463 177.830 176.300 0.112 0.000 1.137 183 R CA 2.020 58.170 56.100 0.083 0.000 0.951 183 R CB -0.706 29.547 30.300 -0.078 0.000 0.851 183 R HN 0.233 nan 8.270 nan 0.000 0.434 184 D N -0.116 120.340 120.400 0.093 0.000 2.144 184 D HA -0.044 4.646 4.640 0.083 0.000 0.200 184 D C 1.728 178.078 176.300 0.083 0.000 0.978 184 D CA 1.535 55.580 54.000 0.074 0.000 0.833 184 D CB -0.389 40.445 40.800 0.056 0.000 0.961 184 D HN 0.399 nan 8.370 nan 0.000 0.470 185 A N 0.522 123.401 122.820 0.097 0.000 1.877 185 A HA -0.185 4.184 4.320 0.083 0.000 0.216 185 A C 2.125 179.769 177.584 0.099 0.000 1.186 185 A CA 1.098 53.179 52.037 0.074 0.000 0.620 185 A CB -1.069 17.969 19.000 0.065 0.000 0.822 185 A HN 0.260 nan 8.150 nan 0.000 0.443 186 F N 1.247 121.201 119.950 0.005 0.000 2.102 186 F HA -0.188 4.388 4.527 0.082 0.000 0.298 186 F C 1.630 177.418 175.800 -0.020 0.000 1.105 186 F CA 2.177 60.177 58.000 0.001 0.000 1.239 186 F CB -0.142 38.881 39.000 0.038 0.000 0.991 186 F HN 0.236 nan 8.300 nan 0.000 0.474 187 D N -0.448 120.080 120.400 0.213 0.000 2.269 187 D HA -0.125 4.564 4.640 0.083 0.000 0.208 187 D C 2.469 178.757 176.300 -0.020 0.000 0.963 187 D CA 1.327 55.382 54.000 0.092 0.000 0.864 187 D CB -0.451 40.411 40.800 0.104 0.000 0.936 187 D HN 0.412 nan 8.370 nan 0.000 0.505 188 S N -0.296 115.389 115.700 -0.025 0.000 2.515 188 S HA -0.102 4.417 4.470 0.083 0.000 0.231 188 S C 1.145 175.684 174.600 -0.102 0.000 0.987 188 S CA 0.058 58.229 58.200 -0.049 0.000 0.936 188 S CB 0.095 63.275 63.200 -0.033 0.000 0.766 188 S HN 0.043 nan 8.310 nan 0.000 0.528 189 R N 1.200 121.599 120.500 -0.169 0.000 2.312 189 R HA 0.348 4.738 4.340 0.083 0.000 0.310 189 R C 1.095 177.242 176.300 -0.256 0.000 1.064 189 R CA -0.458 55.493 56.100 -0.249 0.000 0.983 189 R CB 0.567 30.648 30.300 -0.365 0.000 1.139 189 R HN 0.286 nan 8.270 nan 0.000 0.536 190 K N 2.825 123.121 120.400 -0.173 0.000 2.032 190 K HA -0.244 4.126 4.320 0.083 0.000 0.209 190 K C 1.745 178.264 176.600 -0.135 0.000 1.048 190 K CA 2.338 58.547 56.287 -0.130 0.000 0.927 190 K CB 0.159 32.611 32.500 -0.080 0.000 0.712 190 K HN 0.630 nan 8.250 nan 0.000 0.441 191 E N 1.060 121.185 120.200 -0.124 0.000 2.150 191 E HA -0.237 4.163 4.350 0.083 0.000 0.193 191 E C 1.753 178.300 176.600 -0.088 0.000 0.985 191 E CA 1.461 57.825 56.400 -0.061 0.000 0.814 191 E CB -0.584 29.128 29.700 0.020 0.000 0.752 191 E HN 0.644 nan 8.360 nan 0.000 0.466 192 Q N -0.776 118.895 119.800 -0.215 0.000 2.020 192 Q HA 0.033 4.423 4.340 0.083 0.000 0.198 192 Q C 2.549 178.210 176.000 -0.563 0.000 0.974 192 Q CA 1.336 56.940 55.803 -0.331 0.000 0.829 192 Q CB -0.278 28.183 28.738 -0.461 0.000 0.894 192 Q HN 0.532 nan 8.270 nan 0.000 0.433 193 A N 0.813 123.261 122.820 -0.620 0.000 1.978 193 A HA -0.233 4.137 4.320 0.083 0.000 0.220 193 A C 1.671 179.206 177.584 -0.081 0.000 1.170 193 A CA 1.830 53.627 52.037 -0.401 0.000 0.636 193 A CB -0.462 18.422 19.000 -0.193 0.000 0.810 193 A HN 0.545 nan 8.150 nan 0.000 0.448 194 E N -1.026 119.129 120.200 -0.075 0.000 2.385 194 E HA -0.005 4.395 4.350 0.083 0.000 0.194 194 E C 0.841 177.462 176.600 0.035 0.000 1.013 194 E CA 0.481 56.882 56.400 0.001 0.000 0.866 194 E CB 0.080 29.774 29.700 -0.010 0.000 0.832 194 E HN 0.575 nan 8.360 nan 0.000 0.500 195 N N -0.534 118.183 118.700 0.028 0.000 2.239 195 N HA 0.143 4.933 4.740 0.083 0.000 0.208 195 N C -0.147 175.433 175.510 0.115 0.000 1.200 195 N CA 0.162 53.249 53.050 0.061 0.000 0.895 195 N CB 1.351 39.858 38.487 0.035 0.000 1.085 195 N HN -0.042 nan 8.380 nan 0.000 0.500 196 A N 0.434 123.346 122.820 0.154 0.000 2.346 196 A HA 0.886 5.256 4.320 0.083 0.000 0.313 196 A C -0.768 177.062 177.584 0.410 0.000 1.140 196 A CA -0.467 51.727 52.037 0.262 0.000 0.826 196 A CB 1.365 20.529 19.000 0.273 0.000 1.332 196 A HN 0.087 nan 8.150 nan 0.000 0.457 197 A N -0.143 122.851 122.820 0.290 0.000 2.354 197 A HA 0.758 5.128 4.320 0.083 0.000 0.321 197 A C -1.091 176.411 177.584 -0.137 0.000 1.125 197 A CA -0.501 51.556 52.037 0.034 0.000 0.799 197 A CB 1.145 20.021 19.000 -0.207 0.000 1.293 197 A HN 0.974 nan 8.150 nan 0.000 0.452 198 L N 1.986 122.985 121.223 -0.372 0.000 2.404 198 L HA 0.531 4.920 4.340 0.083 0.000 0.272 198 L C -1.792 175.104 176.870 0.042 0.000 0.980 198 L CA -0.394 54.193 54.840 -0.422 0.000 0.836 198 L CB 1.103 42.494 42.059 -1.114 0.000 1.238 198 L HN 0.672 nan 8.230 nan 0.000 0.408 199 F N 1.941 121.725 119.950 -0.276 0.000 2.399 199 F HA 0.608 5.185 4.527 0.084 0.000 0.334 199 F C 1.028 176.474 175.800 -0.590 0.000 1.097 199 F CA -0.999 56.785 58.000 -0.361 0.000 1.076 199 F CB 1.876 40.748 39.000 -0.214 0.000 1.162 199 F HN 0.373 nan 8.300 nan 0.000 0.495 200 G N 2.679 110.920 108.800 -0.931 0.000 2.437 200 G HA2 0.653 4.663 3.960 0.083 0.000 0.319 200 G HA3 0.653 4.663 3.960 0.083 0.000 0.319 200 G C -1.039 173.582 174.900 -0.466 0.000 1.158 200 G CA -0.632 43.732 45.100 -1.227 0.000 0.899 200 G HN 0.525 nan 8.290 nan 0.000 0.502 201 I N 0.642 121.030 120.570 -0.304 0.000 2.410 201 I HA 0.241 4.461 4.170 0.083 0.000 0.286 201 I C 0.138 176.201 176.117 -0.089 0.000 1.009 201 I CA -0.562 60.651 61.300 -0.145 0.000 1.111 201 I CB 1.992 39.923 38.000 -0.116 0.000 1.262 201 I HN 0.414 nan 8.210 nan 0.000 0.443 202 Q N 6.119 125.889 119.800 -0.050 0.000 2.314 202 Q HA 0.256 4.645 4.340 0.083 0.000 0.258 202 Q C -0.885 175.097 176.000 -0.030 0.000 0.954 202 Q CA -0.317 55.472 55.803 -0.023 0.000 0.890 202 Q CB 1.196 29.926 28.738 -0.012 0.000 1.210 202 Q HN 0.533 nan 8.270 nan 0.000 0.410 203 Q N 1.234 121.026 119.800 -0.014 0.000 2.852 203 Q HA 0.557 4.946 4.340 0.083 0.000 0.262 203 Q C 0.166 176.187 176.000 0.036 0.000 1.051 203 Q CA -0.035 55.768 55.803 -0.001 0.000 0.894 203 Q CB 1.646 30.373 28.738 -0.019 0.000 1.381 203 Q HN 0.986 nan 8.270 nan 0.000 0.501 204 G N -0.432 108.405 108.800 0.062 0.000 2.198 204 G HA2 -0.200 3.810 3.960 0.083 0.000 0.156 204 G HA3 -0.200 3.810 3.960 0.083 0.000 0.156 204 G C 0.368 175.375 174.900 0.178 0.000 1.012 204 G CA 0.877 46.053 45.100 0.126 0.000 0.692 204 G HN 0.773 nan 8.290 nan 0.000 0.492 205 S N -2.098 113.668 115.700 0.109 0.000 3.938 205 S HA -0.371 4.149 4.470 0.083 0.000 0.624 205 S C 1.796 176.360 174.600 -0.060 0.000 2.186 205 S CA 3.505 61.737 58.200 0.054 0.000 4.144 205 S CB -1.225 62.059 63.200 0.140 0.000 0.230 205 S HN 1.997 nan 8.310 nan 0.000 0.755 206 V N -0.361 119.338 119.914 -0.358 0.000 3.444 206 V HA 0.553 4.722 4.120 0.083 0.000 0.308 206 V C 0.214 176.131 176.094 -0.296 0.000 1.371 206 V CA 0.146 62.259 62.300 -0.312 0.000 1.141 206 V CB -0.651 30.975 31.823 -0.329 0.000 1.037 206 V HN 0.456 nan 8.190 nan 0.000 0.433 207 F N 1.342 121.395 119.950 0.171 0.000 2.404 207 F HA 0.486 5.062 4.527 0.083 0.000 0.358 207 F C 1.583 177.366 175.800 -0.028 0.000 1.120 207 F CA -0.844 57.191 58.000 0.058 0.000 1.144 207 F CB 1.399 40.412 39.000 0.021 0.000 1.133 207 F HN 0.119 nan 8.300 nan 0.000 0.495 208 E N 2.871 122.955 120.200 -0.193 0.000 2.077 208 E HA -0.259 4.140 4.350 0.083 0.000 0.193 208 E C 1.860 178.356 176.600 -0.173 0.000 0.989 208 E CA 1.747 57.811 56.400 -0.561 0.000 0.800 208 E CB 0.075 29.089 29.700 -1.143 0.000 0.746 208 E HN 0.739 nan 8.360 nan 0.000 0.452 209 N N 0.676 119.327 118.700 -0.082 0.000 2.244 209 N HA -0.171 4.619 4.740 0.083 0.000 0.183 209 N C 1.793 177.304 175.510 0.002 0.000 1.016 209 N CA 0.897 53.921 53.050 -0.044 0.000 0.866 209 N CB -0.401 38.060 38.487 -0.043 0.000 0.980 209 N HN 0.178 nan 8.380 nan 0.000 0.430 210 L N 0.999 122.254 121.223 0.054 0.000 2.093 210 L HA 0.065 4.455 4.340 0.083 0.000 0.208 210 L C 2.659 179.573 176.870 0.073 0.000 1.085 210 L CA 1.138 56.020 54.840 0.071 0.000 0.755 210 L CB -0.655 41.486 42.059 0.137 0.000 0.904 210 L HN 0.096 nan 8.230 nan 0.000 0.435 211 R N -0.578 119.983 120.500 0.102 0.000 2.096 211 R HA -0.170 4.220 4.340 0.083 0.000 0.235 211 R C 2.199 178.534 176.300 0.059 0.000 1.127 211 R CA 1.053 57.216 56.100 0.104 0.000 0.968 211 R CB -0.451 29.976 30.300 0.211 0.000 0.861 211 R HN 0.379 nan 8.270 nan 0.000 0.440 212 Q N 1.154 120.974 119.800 0.034 0.000 2.079 212 Q HA -0.126 4.264 4.340 0.083 0.000 0.200 212 Q C 1.941 177.945 176.000 0.007 0.000 0.974 212 Q CA 1.642 57.451 55.803 0.010 0.000 0.840 212 Q CB -0.036 28.695 28.738 -0.012 0.000 0.898 212 Q HN 0.350 nan 8.270 nan 0.000 0.430 213 Q N -0.802 119.004 119.800 0.010 0.000 2.084 213 Q HA -0.151 4.239 4.340 0.083 0.000 0.202 213 Q C 2.185 178.197 176.000 0.020 0.000 0.978 213 Q CA 1.566 57.376 55.803 0.011 0.000 0.844 213 Q CB -0.268 28.474 28.738 0.008 0.000 0.898 213 Q HN 0.377 nan 8.270 nan 0.000 0.426 214 S N -0.021 115.694 115.700 0.025 0.000 2.368 214 S HA -0.116 4.403 4.470 0.083 0.000 0.224 214 S C 1.994 176.615 174.600 0.034 0.000 1.029 214 S CA 0.987 59.206 58.200 0.031 0.000 0.988 214 S CB -0.190 63.027 63.200 0.028 0.000 0.838 214 S HN 0.446 nan 8.310 nan 0.000 0.462 215 A N 1.303 124.130 122.820 0.012 0.000 1.933 215 A HA -0.110 4.260 4.320 0.083 0.000 0.218 215 A C 1.875 179.454 177.584 -0.008 0.000 1.175 215 A CA 1.950 53.975 52.037 -0.020 0.000 0.628 215 A CB -0.901 18.063 19.000 -0.060 0.000 0.814 215 A HN 0.546 nan 8.150 nan 0.000 0.444 216 D N 0.046 120.449 120.400 0.006 0.000 2.097 216 D HA -0.048 4.641 4.640 0.083 0.000 0.195 216 D C 2.278 178.606 176.300 0.047 0.000 0.989 216 D CA 1.620 55.628 54.000 0.014 0.000 0.827 216 D CB -0.454 40.353 40.800 0.011 0.000 0.966 216 D HN 0.406 nan 8.370 nan 0.000 0.456 217 A N 0.427 123.284 122.820 0.062 0.000 1.902 217 A HA -0.137 4.233 4.320 0.083 0.000 0.217 217 A C 2.077 179.760 177.584 0.165 0.000 1.181 217 A CA 0.930 53.023 52.037 0.094 0.000 0.623 217 A CB -0.584 18.467 19.000 0.084 0.000 0.818 217 A HN 0.153 nan 8.150 nan 0.000 0.443 218 L N -0.498 120.848 121.223 0.204 0.000 2.093 218 L HA -0.050 4.340 4.340 0.083 0.000 0.208 218 L C 2.909 180.059 176.870 0.467 0.000 1.085 218 L CA 1.800 56.887 54.840 0.412 0.000 0.755 218 L CB -1.212 41.075 42.059 0.381 0.000 0.904 218 L HN 0.406 nan 8.230 nan 0.000 0.435 219 A N -0.615 122.346 122.820 0.235 0.000 1.969 219 A HA -0.148 4.221 4.320 0.083 0.000 0.218 219 A C 2.344 180.005 177.584 0.128 0.000 1.169 219 A CA 1.750 53.883 52.037 0.160 0.000 0.635 219 A CB -0.706 18.291 19.000 -0.005 0.000 0.810 219 A HN 0.461 nan 8.150 nan 0.000 0.445 220 E N 0.227 120.487 120.200 0.101 0.000 2.072 220 E HA -0.100 4.299 4.350 0.083 0.000 0.191 220 E C 1.819 178.442 176.600 0.038 0.000 0.985 220 E CA 1.365 57.802 56.400 0.061 0.000 0.801 220 E CB -0.787 28.946 29.700 0.054 0.000 0.750 220 E HN 0.707 nan 8.360 nan 0.000 0.452 221 I N -0.475 120.128 120.570 0.055 0.000 2.202 221 I HA 0.195 4.414 4.170 0.083 0.000 0.242 221 I C 1.520 177.502 176.117 -0.226 0.000 1.091 221 I CA 1.194 62.452 61.300 -0.069 0.000 1.368 221 I CB -0.227 37.752 38.000 -0.036 0.000 1.058 221 I HN 0.507 nan 8.210 nan 0.000 0.410 222 G N 0.737 109.433 108.800 -0.173 0.000 3.322 222 G HA2 -0.144 3.866 3.960 0.083 0.000 0.686 222 G HA3 -0.144 3.866 3.960 0.083 0.000 0.686 222 G C -0.814 173.726 174.900 -0.600 0.000 1.015 222 G CA -0.871 44.129 45.100 -0.167 0.000 0.826 222 G HN 0.066 nan 8.290 nan 0.000 0.538 223 F N 0.455 120.326 119.950 -0.131 0.000 2.640 223 F HA 0.560 5.136 4.527 0.082 0.000 0.324 223 F C 1.044 176.575 175.800 -0.448 0.000 1.077 223 F CA -0.965 56.791 58.000 -0.407 0.000 0.965 223 F CB 1.464 40.034 39.000 -0.716 0.000 1.351 223 F HN 0.328 nan 8.300 nan 0.000 0.487 224 D N 0.176 120.387 120.400 -0.315 0.000 2.277 224 D HA 0.202 4.891 4.640 0.083 0.000 0.208 224 D C 0.594 176.493 176.300 -0.668 0.000 0.962 224 D CA 0.879 54.585 54.000 -0.490 0.000 0.865 224 D CB 0.416 40.715 40.800 -0.835 0.000 0.939 224 D HN 0.595 nan 8.370 nan 0.000 0.510 225 G N -0.796 107.322 108.800 -1.136 0.000 2.646 225 G HA2 0.477 4.486 3.960 0.083 0.000 0.291 225 G HA3 0.477 4.486 3.960 0.083 0.000 0.291 225 G C -2.066 171.940 174.900 -1.490 0.000 1.445 225 G CA -0.747 43.337 45.100 -1.693 0.000 0.814 225 G HN -0.061 nan 8.290 nan 0.000 0.495 226 Y N -0.045 119.898 120.300 -0.594 0.000 2.346 226 Y HA 0.665 5.265 4.550 0.083 0.000 0.332 226 Y C 0.511 176.348 175.900 -0.105 0.000 0.985 226 Y CA -0.664 57.286 58.100 -0.249 0.000 1.112 226 Y CB 2.302 40.691 38.460 -0.119 0.000 1.170 226 Y HN 0.817 nan 8.280 nan 0.000 0.447 227 A N 2.393 125.233 122.820 0.034 0.000 2.303 227 A HA 0.734 5.104 4.320 0.083 0.000 0.317 227 A C -0.834 176.701 177.584 -0.082 0.000 1.149 227 A CA -0.690 51.329 52.037 -0.031 0.000 0.822 227 A CB 0.637 19.559 19.000 -0.129 0.000 1.131 227 A HN 0.539 nan 8.150 nan 0.000 0.493 228 V N 2.724 122.559 119.914 -0.131 0.000 2.368 228 V HA 0.513 4.682 4.120 0.083 0.000 0.266 228 V C 1.040 177.040 176.094 -0.157 0.000 1.045 228 V CA 0.258 62.486 62.300 -0.119 0.000 0.899 228 V CB 0.511 32.270 31.823 -0.107 0.000 1.006 228 V HN 1.090 nan 8.190 nan 0.000 0.470 229 G N 2.658 111.384 108.800 -0.122 0.000 2.531 229 G HA2 0.561 4.571 3.960 0.083 0.000 0.313 229 G HA3 0.561 4.571 3.960 0.083 0.000 0.313 229 G C 0.858 175.713 174.900 -0.073 0.000 1.238 229 G CA -0.112 44.918 45.100 -0.118 0.000 0.994 229 G HN 1.530 nan 8.290 nan 0.000 0.493 230 G N -1.892 106.880 108.800 -0.047 0.000 2.155 230 G HA2 -0.217 3.793 3.960 0.083 0.000 0.257 230 G HA3 -0.217 3.793 3.960 0.083 0.000 0.257 230 G C 0.237 175.111 174.900 -0.043 0.000 0.983 230 G CA 0.821 45.911 45.100 -0.017 0.000 0.676 230 G HN 0.597 nan 8.290 nan 0.000 0.528 231 L N -1.675 119.507 121.223 -0.068 0.000 2.260 231 L HA 0.756 5.145 4.340 0.083 0.000 0.265 231 L C 1.662 178.491 176.870 -0.068 0.000 1.015 231 L CA -0.720 54.064 54.840 -0.093 0.000 0.826 231 L CB 1.331 43.334 42.059 -0.092 0.000 1.373 231 L HN 1.155 nan 8.230 nan 0.000 0.450 232 A N 0.270 123.046 122.820 -0.074 0.000 2.745 232 A HA -0.126 4.244 4.320 0.083 0.000 0.296 232 A C 0.406 177.989 177.584 -0.001 0.000 1.500 232 A CA 0.921 52.935 52.037 -0.039 0.000 0.766 232 A CB -2.151 16.837 19.000 -0.020 0.000 1.030 232 A HN 1.000 nan 8.150 nan 0.000 0.489 233 V N -5.017 114.885 119.914 -0.020 0.000 3.252 233 V HA 0.701 4.870 4.120 0.083 0.000 0.320 233 V C 1.289 177.408 176.094 0.041 0.000 1.459 233 V CA 0.681 63.014 62.300 0.056 0.000 1.095 233 V CB -0.044 31.828 31.823 0.082 0.000 0.997 233 V HN 2.334 nan 8.190 nan 0.000 0.469 234 G N 0.678 109.460 108.800 -0.030 0.000 2.425 234 G HA2 -0.142 3.867 3.960 0.083 0.000 0.177 234 G HA3 -0.142 3.867 3.960 0.083 0.000 0.177 234 G C 0.116 174.972 174.900 -0.073 0.000 0.999 234 G CA 0.029 45.140 45.100 0.019 0.000 0.723 234 G HN 0.813 nan 8.290 nan 0.000 0.491 235 E N 1.790 121.763 120.200 -0.378 0.000 2.374 235 E HA 0.556 4.955 4.350 0.083 0.000 0.260 235 E C 0.761 177.230 176.600 -0.220 0.000 1.101 235 E CA 0.271 56.373 56.400 -0.497 0.000 0.907 235 E CB 0.790 29.950 29.700 -0.901 0.000 1.014 235 E HN 0.542 nan 8.360 nan 0.000 0.427 236 G N 0.277 108.987 108.800 -0.151 0.000 2.557 236 G HA2 0.001 4.011 3.960 0.083 0.000 0.292 236 G HA3 0.001 4.011 3.960 0.083 0.000 0.292 236 G C 0.570 175.348 174.900 -0.202 0.000 1.237 236 G CA -0.090 44.932 45.100 -0.130 0.000 0.978 236 G HN 0.717 nan 8.290 nan 0.000 0.498 237 Q N -1.017 118.638 119.800 -0.243 0.000 2.112 237 Q HA -0.178 4.212 4.340 0.083 0.000 0.206 237 Q C 1.656 177.323 176.000 -0.555 0.000 0.987 237 Q CA 2.083 57.604 55.803 -0.470 0.000 0.858 237 Q CB -0.023 28.430 28.738 -0.476 0.000 0.905 237 Q HN 0.605 nan 8.270 nan 0.000 0.420 238 D N -0.144 120.078 120.400 -0.296 0.000 2.117 238 D HA -0.159 4.531 4.640 0.083 0.000 0.198 238 D C 1.733 177.977 176.300 -0.093 0.000 0.982 238 D CA 1.180 55.081 54.000 -0.166 0.000 0.828 238 D CB -0.135 40.621 40.800 -0.072 0.000 0.967 238 D HN 0.291 nan 8.370 nan 0.000 0.464 239 E N 0.650 120.782 120.200 -0.113 0.000 2.072 239 E HA -0.124 4.276 4.350 0.083 0.000 0.191 239 E C 2.072 178.598 176.600 -0.123 0.000 0.985 239 E CA 0.674 57.016 56.400 -0.096 0.000 0.801 239 E CB -0.254 29.382 29.700 -0.107 0.000 0.750 239 E HN 0.190 nan 8.360 nan 0.000 0.452 240 M N -0.706 118.796 119.600 -0.163 0.000 2.080 240 M HA -0.156 4.374 4.480 0.083 0.000 0.260 240 M C 1.324 177.653 176.300 0.049 0.000 1.068 240 M CA 1.500 56.735 55.300 -0.108 0.000 1.109 240 M CB -0.154 32.371 32.600 -0.125 0.000 1.342 240 M HN 0.131 nan 8.290 nan 0.000 0.405 241 F N 0.364 120.266 119.950 -0.081 0.000 2.171 241 F HA -0.124 4.452 4.527 0.082 0.000 0.300 241 F C 2.663 178.388 175.800 -0.126 0.000 1.090 241 F CA 1.360 59.317 58.000 -0.073 0.000 1.293 241 F CB -1.397 37.588 39.000 -0.025 0.000 1.013 241 F HN 0.287 nan 8.300 nan 0.000 0.486 242 R N 0.419 120.954 120.500 0.059 0.000 2.096 242 R HA -0.121 4.268 4.340 0.083 0.000 0.235 242 R C 2.053 178.141 176.300 -0.352 0.000 1.127 242 R CA 1.465 57.531 56.100 -0.058 0.000 0.968 242 R CB -0.330 29.971 30.300 0.002 0.000 0.861 242 R HN 0.145 nan 8.270 nan 0.000 0.440 243 V N 1.336 121.006 119.914 -0.408 0.000 2.427 243 V HA -0.217 3.952 4.120 0.083 0.000 0.248 243 V C 2.356 177.995 176.094 -0.759 0.000 1.051 243 V CA 1.477 63.292 62.300 -0.808 0.000 1.048 243 V CB -0.366 31.230 31.823 -0.377 0.000 0.666 243 V HN 0.333 nan 8.190 nan 0.000 0.456 244 L N -0.239 120.782 121.223 -0.336 0.000 2.083 244 L HA -0.189 4.200 4.340 0.083 0.000 0.209 244 L C 2.414 179.145 176.870 -0.233 0.000 1.083 244 L CA 1.441 56.151 54.840 -0.217 0.000 0.752 244 L CB -0.813 41.210 42.059 -0.060 0.000 0.899 244 L HN 0.333 nan 8.230 nan 0.000 0.433 245 D N 0.448 120.707 120.400 -0.235 0.000 2.133 245 D HA -0.231 4.459 4.640 0.083 0.000 0.192 245 D C 1.872 178.137 176.300 -0.058 0.000 1.001 245 D CA 1.885 55.810 54.000 -0.125 0.000 0.844 245 D CB -0.181 40.580 40.800 -0.064 0.000 0.944 245 D HN 0.499 nan 8.370 nan 0.000 0.447 246 F N -0.765 119.184 119.950 -0.003 0.000 2.656 246 F HA 0.365 4.942 4.527 0.083 0.000 0.291 246 F C 2.166 177.947 175.800 -0.031 0.000 1.122 246 F CA -0.105 57.888 58.000 -0.012 0.000 1.427 246 F CB -0.506 38.493 39.000 -0.002 0.000 1.125 246 F HN -0.251 nan 8.300 nan 0.000 0.583 247 S N 1.027 116.718 115.700 -0.015 0.000 2.377 247 S HA -0.041 4.479 4.470 0.083 0.000 0.223 247 S C 2.162 176.726 174.600 -0.060 0.000 1.030 247 S CA 1.142 59.369 58.200 0.044 0.000 0.970 247 S CB -0.434 62.724 63.200 -0.070 0.000 0.830 247 S HN 0.245 nan 8.310 nan 0.000 0.473 248 V N 2.707 122.549 119.914 -0.121 0.000 2.358 248 V HA -0.066 4.103 4.120 0.083 0.000 0.246 248 V C -1.021 174.950 176.094 -0.205 0.000 1.047 248 V CA 1.474 63.647 62.300 -0.211 0.000 1.035 248 V CB -1.864 29.855 31.823 -0.172 0.000 0.658 248 V HN 0.321 nan 8.190 nan 0.000 0.452 249 P HA -0.079 nan 4.420 nan 0.000 0.228 249 P C 1.611 178.874 177.300 -0.061 0.000 1.151 249 P CA 1.250 64.317 63.100 -0.053 0.000 0.770 249 P CB -0.133 31.569 31.700 0.003 0.000 0.786 250 M N -1.945 117.612 119.600 -0.072 0.000 2.447 250 M HA 0.019 4.548 4.480 0.083 0.000 0.264 250 M C 0.711 176.922 176.300 -0.149 0.000 1.095 250 M CA 0.686 55.943 55.300 -0.072 0.000 1.125 250 M CB -0.381 32.200 32.600 -0.032 0.000 1.389 250 M HN -0.113 nan 8.290 nan 0.000 0.459 251 L N 1.169 122.250 121.223 -0.237 0.000 2.417 251 L HA 0.229 4.618 4.340 0.083 0.000 0.268 251 L C -2.049 174.669 176.870 -0.253 0.000 1.158 251 L CA -2.126 52.497 54.840 -0.362 0.000 0.819 251 L CB -0.465 41.306 42.059 -0.481 0.000 1.112 251 L HN -0.228 nan 8.230 nan 0.000 0.458 252 P HA -0.073 nan 4.420 nan 0.000 0.261 252 P C 0.013 177.407 177.300 0.157 0.000 1.183 252 P CA 0.333 63.381 63.100 -0.087 0.000 0.761 252 P CB 0.484 32.118 31.700 -0.110 0.000 0.785 253 D N 2.921 123.408 120.400 0.145 0.000 2.178 253 D HA -0.198 4.492 4.640 0.083 0.000 0.201 253 D C 1.060 177.472 176.300 0.187 0.000 0.980 253 D CA 1.317 55.440 54.000 0.204 0.000 0.842 253 D CB -0.033 40.839 40.800 0.120 0.000 0.948 253 D HN 0.388 nan 8.370 nan 0.000 0.472 254 D N -0.899 119.603 120.400 0.171 0.000 2.328 254 D HA -0.024 4.666 4.640 0.083 0.000 0.226 254 D C -0.069 176.437 176.300 0.343 0.000 1.066 254 D CA 0.199 54.320 54.000 0.201 0.000 0.861 254 D CB 0.037 40.921 40.800 0.140 0.000 0.912 254 D HN 0.027 nan 8.370 nan 0.000 0.521 255 K N 0.766 121.325 120.400 0.264 0.000 2.328 255 K HA 0.474 4.843 4.320 0.083 0.000 0.246 255 K C -2.810 173.590 176.600 -0.333 0.000 0.955 255 K CA -2.384 53.985 56.287 0.137 0.000 0.817 255 K CB 1.596 34.244 32.500 0.246 0.000 1.208 255 K HN -0.109 nan 8.250 nan 0.000 0.432 256 P HA 0.115 nan 4.420 nan 0.000 0.269 256 P C -0.929 176.146 177.300 -0.375 0.000 1.209 256 P CA 0.104 62.673 63.100 -0.885 0.000 0.776 256 P CB 0.227 31.524 31.700 -0.672 0.000 0.876 257 H N 1.044 120.021 119.070 -0.154 0.000 2.551 257 H HA 0.329 4.934 4.556 0.083 0.000 0.321 257 H C -0.853 174.466 175.328 -0.016 0.000 1.028 257 H CA -0.666 55.347 56.048 -0.058 0.000 1.215 257 H CB 0.716 30.450 29.762 -0.048 0.000 1.414 257 H HN 0.403 nan 8.280 nan 0.000 0.480 258 Y N 4.090 124.392 120.300 0.004 0.000 2.328 258 Y HA 0.303 4.903 4.550 0.083 0.000 0.337 258 Y C -1.555 174.281 175.900 -0.108 0.000 0.966 258 Y CA -1.933 56.127 58.100 -0.068 0.000 1.136 258 Y CB 0.888 39.403 38.460 0.092 0.000 1.170 258 Y HN 0.506 nan 8.280 nan 0.000 0.470 259 L N 7.860 128.995 121.223 -0.146 0.000 2.259 259 L HA 0.452 4.841 4.340 0.083 0.000 0.288 259 L C -0.746 175.960 176.870 -0.274 0.000 1.051 259 L CA -0.388 54.321 54.840 -0.219 0.000 0.824 259 L CB 0.221 42.222 42.059 -0.096 0.000 1.206 259 L HN 0.698 nan 8.230 nan 0.000 0.429 260 M N 4.986 124.275 119.600 -0.519 0.000 2.219 260 M HA 0.305 4.834 4.480 0.083 0.000 0.353 260 M C 1.359 177.543 176.300 -0.194 0.000 1.304 260 M CA 0.616 55.612 55.300 -0.506 0.000 1.115 260 M CB 0.513 32.783 32.600 -0.551 0.000 1.664 260 M HN 0.861 nan 8.290 nan 0.000 0.459 261 G N 2.364 111.113 108.800 -0.085 0.000 2.159 261 G HA2 -0.181 3.829 3.960 0.083 0.000 0.256 261 G HA3 -0.181 3.829 3.960 0.083 0.000 0.256 261 G C -0.218 174.724 174.900 0.070 0.000 0.977 261 G CA -0.202 44.865 45.100 -0.055 0.000 0.652 261 G HN 0.577 nan 8.290 nan 0.000 0.531 262 V N 0.092 120.116 119.914 0.183 0.000 2.483 262 V HA 0.930 5.100 4.120 0.083 0.000 0.295 262 V C 0.822 177.177 176.094 0.434 0.000 1.035 262 V CA 0.635 63.104 62.300 0.282 0.000 0.896 262 V CB 1.326 33.347 31.823 0.330 0.000 0.986 262 V HN 1.445 nan 8.190 nan 0.000 0.447 263 G N 2.579 111.587 108.800 0.345 0.000 2.392 263 G HA2 0.560 4.570 3.960 0.083 0.000 0.260 263 G HA3 0.560 4.570 3.960 0.083 0.000 0.260 263 G C -0.540 174.462 174.900 0.170 0.000 1.226 263 G CA -0.080 45.152 45.100 0.219 0.000 0.913 263 G HN 0.826 nan 8.290 nan 0.000 0.483 264 K N 0.239 120.709 120.400 0.117 0.000 2.276 264 K HA 0.615 4.985 4.320 0.083 0.000 0.259 264 K C -1.181 175.329 176.600 -0.150 0.000 1.001 264 K CA -0.050 56.270 56.287 0.057 0.000 0.927 264 K CB -0.529 32.080 32.500 0.182 0.000 0.969 264 K HN 0.262 nan 8.250 nan 0.000 0.490 265 P HA -0.228 nan 4.420 nan 0.000 0.216 265 P C 0.784 177.892 177.300 -0.321 0.000 1.153 265 P CA 1.569 64.344 63.100 -0.543 0.000 0.858 265 P CB 0.206 31.595 31.700 -0.519 0.000 0.789 266 D N -0.968 119.390 120.400 -0.070 0.000 2.219 266 D HA -0.178 4.511 4.640 0.083 0.000 0.205 266 D C 1.201 177.645 176.300 0.240 0.000 0.970 266 D CA 1.079 55.204 54.000 0.207 0.000 0.851 266 D CB -1.054 40.016 40.800 0.449 0.000 0.943 266 D HN 0.143 nan 8.370 nan 0.000 0.488 267 D N 1.034 121.540 120.400 0.177 0.000 2.097 267 D HA -0.084 4.606 4.640 0.083 0.000 0.195 267 D C 2.416 178.833 176.300 0.195 0.000 0.989 267 D CA 0.578 54.733 54.000 0.259 0.000 0.827 267 D CB -0.182 40.716 40.800 0.164 0.000 0.966 267 D HN 0.346 nan 8.370 nan 0.000 0.456 268 I N 0.610 121.108 120.570 -0.120 0.000 2.179 268 I HA -0.232 3.988 4.170 0.083 0.000 0.242 268 I C 2.503 178.483 176.117 -0.228 0.000 1.088 268 I CA 0.625 61.622 61.300 -0.505 0.000 1.357 268 I CB -0.208 37.291 38.000 -0.836 0.000 1.051 268 I HN -0.118 nan 8.210 nan 0.000 0.409 269 V N 1.094 120.911 119.914 -0.162 0.000 2.255 269 V HA -0.258 3.912 4.120 0.083 0.000 0.247 269 V C 2.592 178.743 176.094 0.097 0.000 1.051 269 V CA 2.335 64.631 62.300 -0.007 0.000 1.018 269 V CB -1.461 30.263 31.823 -0.165 0.000 0.641 269 V HN 0.592 nan 8.190 nan 0.000 0.445 270 G N -0.760 108.063 108.800 0.039 0.000 2.432 270 G HA2 -0.170 3.839 3.960 0.083 0.000 0.219 270 G HA3 -0.170 3.839 3.960 0.083 0.000 0.219 270 G C 1.710 176.389 174.900 -0.367 0.000 1.135 270 G CA 1.007 45.917 45.100 -0.316 0.000 0.767 270 G HN 0.625 nan 8.290 nan 0.000 0.550 271 A N 0.107 122.919 122.820 -0.012 0.000 1.929 271 A HA 0.170 4.540 4.320 0.083 0.000 0.216 271 A C 2.552 180.275 177.584 0.232 0.000 1.176 271 A CA 1.505 53.639 52.037 0.161 0.000 0.628 271 A CB -0.428 18.865 19.000 0.488 0.000 0.816 271 A HN 0.225 nan 8.150 nan 0.000 0.444 272 V N 0.435 120.536 119.914 0.312 0.000 2.407 272 V HA -0.270 3.899 4.120 0.083 0.000 0.248 272 V C 2.255 178.481 176.094 0.220 0.000 1.055 272 V CA 2.202 64.650 62.300 0.246 0.000 1.049 272 V CB -0.888 31.021 31.823 0.143 0.000 0.662 272 V HN 0.642 nan 8.190 nan 0.000 0.455 273 E N -0.168 120.213 120.200 0.301 0.000 2.265 273 E HA -0.180 4.220 4.350 0.083 0.000 0.196 273 E C 2.006 178.662 176.600 0.093 0.000 0.996 273 E CA 0.792 57.352 56.400 0.267 0.000 0.832 273 E CB -0.099 29.650 29.700 0.081 0.000 0.756 273 E HN 0.533 nan 8.360 nan 0.000 0.491 274 R N -0.971 119.547 120.500 0.029 0.000 2.432 274 R HA 0.137 4.527 4.340 0.083 0.000 0.260 274 R C 0.686 177.009 176.300 0.039 0.000 0.935 274 R CA 0.434 56.530 56.100 -0.005 0.000 1.080 274 R CB 1.131 31.377 30.300 -0.089 0.000 1.155 274 R HN 0.201 nan 8.270 nan 0.000 0.531 275 G N 0.662 109.518 108.800 0.092 0.000 2.163 275 G HA2 -0.176 3.834 3.960 0.083 0.000 0.213 275 G HA3 -0.176 3.834 3.960 0.083 0.000 0.213 275 G C -0.008 175.011 174.900 0.198 0.000 0.991 275 G CA -0.649 44.537 45.100 0.144 0.000 0.653 275 G HN 0.075 nan 8.290 nan 0.000 0.518 276 I N 1.500 122.144 120.570 0.124 0.000 2.472 276 I HA 0.361 4.580 4.170 0.083 0.000 0.290 276 I C 0.430 176.540 176.117 -0.011 0.000 1.016 276 I CA -0.349 60.968 61.300 0.029 0.000 1.348 276 I CB 1.302 39.239 38.000 -0.104 0.000 1.417 276 I HN 0.024 nan 8.210 nan 0.000 0.521 277 D N 4.637 124.979 120.400 -0.097 0.000 2.454 277 D HA 0.212 4.902 4.640 0.083 0.000 0.219 277 D C 0.236 176.478 176.300 -0.097 0.000 1.081 277 D CA 0.734 54.703 54.000 -0.052 0.000 0.867 277 D CB 1.074 41.821 40.800 -0.088 0.000 1.054 277 D HN 0.396 nan 8.370 nan 0.000 0.500 278 M N 0.154 119.576 119.600 -0.297 0.000 2.446 278 M HA 0.448 4.978 4.480 0.083 0.000 0.294 278 M C -1.514 174.544 176.300 -0.403 0.000 1.158 278 M CA -0.562 54.609 55.300 -0.215 0.000 0.899 278 M CB 3.025 35.514 32.600 -0.184 0.000 1.687 278 M HN -0.304 nan 8.290 nan 0.000 0.455 279 F N 0.267 120.295 119.950 0.129 0.000 2.613 279 F HA 0.624 5.200 4.527 0.082 0.000 0.310 279 F C -0.786 174.982 175.800 -0.053 0.000 1.085 279 F CA -0.729 57.390 58.000 0.198 0.000 0.945 279 F CB 2.002 41.195 39.000 0.322 0.000 1.298 279 F HN 0.563 nan 8.300 nan 0.000 0.455 280 D N 0.266 120.791 120.400 0.209 0.000 2.736 280 D HA 0.507 5.196 4.640 0.083 0.000 0.223 280 D C -1.830 174.529 176.300 0.098 0.000 1.231 280 D CA -0.340 53.573 54.000 -0.146 0.000 0.818 280 D CB 2.008 42.752 40.800 -0.093 0.000 1.587 280 D HN 0.679 nan 8.370 nan 0.000 0.463 281 C N 1.712 121.073 119.300 0.102 0.000 3.090 281 C HA 0.583 5.093 4.460 0.083 0.000 0.347 281 C C -1.428 173.620 174.990 0.098 0.000 1.147 281 C CA -0.445 58.679 59.018 0.177 0.000 1.305 281 C CB 1.040 28.958 27.740 0.297 0.000 1.692 281 C HN 0.582 nan 8.230 nan 0.000 0.506 282 V N 6.807 126.748 119.914 0.045 0.000 2.384 282 V HA 0.789 4.959 4.120 0.083 0.000 0.287 282 V C 0.584 176.699 176.094 0.035 0.000 1.020 282 V CA 0.304 62.615 62.300 0.019 0.000 0.850 282 V CB 0.786 32.605 31.823 -0.007 0.000 0.987 282 V HN 1.450 nan 8.190 nan 0.000 0.436 292 Q N 1.282 120.985 119.800 -0.162 0.000 2.293 292 Q HA 0.641 5.031 4.340 0.083 0.000 0.263 292 Q C -0.134 175.655 176.000 -0.351 0.000 1.002 292 Q CA -0.012 55.627 55.803 -0.274 0.000 0.910 292 Q CB 0.942 29.494 28.738 -0.310 0.000 1.185 292 Q HN 0.340 nan 8.270 nan 0.000 0.401 293 A N 4.460 127.041 122.820 -0.399 0.000 2.330 293 A HA 0.587 4.957 4.320 0.083 0.000 0.327 293 A C -1.286 175.988 177.584 -0.516 0.000 1.155 293 A CA -0.632 51.206 52.037 -0.332 0.000 0.803 293 A CB 0.579 19.417 19.000 -0.269 0.000 1.208 293 A HN 0.735 nan 8.150 nan 0.000 0.477 294 F N 1.603 121.423 119.950 -0.216 0.000 2.412 294 F HA 0.516 5.091 4.527 0.079 0.000 0.348 294 F C 1.363 176.667 175.800 -0.828 0.000 1.102 294 F CA 0.689 58.340 58.000 -0.582 0.000 1.196 294 F CB 1.758 40.282 39.000 -0.793 0.000 1.144 294 F HN 0.658 nan 8.300 nan 0.000 0.541 295 T N -1.556 112.660 114.554 -0.563 0.000 2.883 295 T HA 0.268 4.668 4.350 0.083 0.000 0.296 295 T C 0.136 174.788 174.700 -0.080 0.000 1.117 295 T CA -0.880 61.006 62.100 -0.356 0.000 1.006 295 T CB 0.798 69.595 68.868 -0.119 0.000 1.191 295 T HN 0.596 nan 8.240 nan 0.000 0.508 296 W N 0.220 121.746 121.300 0.377 0.000 2.595 296 W HA 0.143 4.852 4.660 0.082 0.000 0.257 296 W C 1.135 177.740 176.519 0.143 0.000 1.267 296 W CA 0.004 57.592 57.345 0.406 0.000 1.300 296 W CB 0.173 29.825 29.460 0.319 0.000 1.120 296 W HN 0.660 nan 8.180 nan 0.000 0.618 297 D N -0.290 120.217 120.400 0.179 0.000 2.358 297 D HA 0.262 4.951 4.640 0.083 0.000 0.224 297 D C 1.115 177.240 176.300 -0.291 0.000 1.123 297 D CA 0.900 54.883 54.000 -0.029 0.000 0.833 297 D CB 0.161 40.964 40.800 0.005 0.000 0.946 297 D HN 0.118 nan 8.370 nan 0.000 0.505 298 G N 2.204 110.663 108.800 -0.569 0.000 2.603 298 G HA2 -0.147 3.863 3.960 0.083 0.000 0.686 298 G HA3 -0.147 3.863 3.960 0.083 0.000 0.686 298 G C -3.030 171.557 174.900 -0.521 0.000 1.286 298 G CA -1.165 43.306 45.100 -1.049 0.000 0.871 298 G HN -0.122 nan 8.290 nan 0.000 0.568 299 P HA 0.562 nan 4.420 nan 0.000 0.275 299 P C 0.154 177.290 177.300 -0.273 0.000 1.228 299 P CA -0.163 62.717 63.100 -0.366 0.000 0.786 299 P CB 0.873 32.367 31.700 -0.343 0.000 0.927 300 I N -1.298 119.102 120.570 -0.283 0.000 2.892 300 I HA 0.585 4.804 4.170 0.083 0.000 0.306 300 I C -0.635 175.374 176.117 -0.179 0.000 1.078 300 I CA -1.089 60.114 61.300 -0.162 0.000 1.032 300 I CB 2.456 40.345 38.000 -0.184 0.000 1.229 300 I HN 0.087 nan 8.210 nan 0.000 0.435 301 N N 3.484 122.163 118.700 -0.035 0.000 2.476 301 N HA 0.253 5.042 4.740 0.083 0.000 0.257 301 N C 0.268 175.801 175.510 0.040 0.000 0.970 301 N CA -0.410 52.615 53.050 -0.041 0.000 0.938 301 N CB 1.805 40.289 38.487 -0.004 0.000 1.144 301 N HN 0.849 nan 8.380 nan 0.000 0.500 302 I N 4.205 124.705 120.570 -0.117 0.000 2.700 302 I HA -0.076 4.143 4.170 0.083 0.000 0.261 302 I C 2.072 178.320 176.117 0.217 0.000 1.219 302 I CA 0.973 62.206 61.300 -0.111 0.000 1.463 302 I CB -0.018 37.860 38.000 -0.203 0.000 1.092 302 I HN 0.511 nan 8.210 nan 0.000 0.452 303 R N 0.313 120.892 120.500 0.132 0.000 2.189 303 R HA -0.081 4.309 4.340 0.083 0.000 0.223 303 R C 0.975 177.452 176.300 0.295 0.000 1.092 303 R CA 0.138 56.305 56.100 0.111 0.000 0.989 303 R CB -0.422 29.880 30.300 0.002 0.000 0.876 303 R HN 0.376 nan 8.270 nan 0.000 0.457 304 N N 0.812 119.714 118.700 0.338 0.000 2.454 304 N HA -0.075 4.715 4.740 0.083 0.000 0.260 304 N C 0.713 176.333 175.510 0.182 0.000 1.218 304 N CA 0.421 53.598 53.050 0.212 0.000 0.904 304 N CB 1.225 39.786 38.487 0.122 0.000 1.065 304 N HN 0.109 nan 8.380 nan 0.000 0.462 305 A N 5.148 128.021 122.820 0.088 0.000 2.032 305 A HA -0.226 4.144 4.320 0.083 0.000 0.221 305 A C 2.013 179.471 177.584 -0.211 0.000 1.165 305 A CA 1.675 53.711 52.037 -0.000 0.000 0.645 305 A CB -0.442 18.556 19.000 -0.004 0.000 0.807 305 A HN 0.917 nan 8.150 nan 0.000 0.453 306 R N -1.903 118.395 120.500 -0.336 0.000 2.293 306 R HA -0.071 4.319 4.340 0.083 0.000 0.219 306 R C 0.592 176.525 176.300 -0.612 0.000 1.091 306 R CA 1.578 57.377 56.100 -0.501 0.000 1.004 306 R CB -0.509 29.405 30.300 -0.643 0.000 0.865 306 R HN 0.429 nan 8.270 nan 0.000 0.469 307 F N 1.343 121.149 119.950 -0.239 0.000 2.695 307 F HA 0.193 4.772 4.527 0.086 0.000 0.303 307 F C 2.110 177.651 175.800 -0.431 0.000 1.091 307 F CA 0.104 57.948 58.000 -0.259 0.000 1.300 307 F CB 0.558 39.465 39.000 -0.154 0.000 1.071 307 F HN 0.098 nan 8.300 nan 0.000 0.578 308 S N -0.289 115.102 115.700 -0.515 0.000 2.442 308 S HA -0.132 4.388 4.470 0.083 0.000 0.236 308 S C 1.129 175.663 174.600 -0.110 0.000 1.007 308 S CA 1.234 59.136 58.200 -0.497 0.000 0.965 308 S CB -0.294 62.741 63.200 -0.275 0.000 0.773 308 S HN 0.531 nan 8.310 nan 0.000 0.504 309 E N 0.513 120.669 120.200 -0.073 0.000 2.876 309 E HA 0.187 4.587 4.350 0.083 0.000 0.208 309 E C -1.147 175.462 176.600 0.015 0.000 0.981 309 E CA -0.242 56.152 56.400 -0.009 0.000 1.174 309 E CB 0.437 30.126 29.700 -0.018 0.000 1.047 309 E HN 0.293 nan 8.360 nan 0.000 0.477 310 D N 1.328 121.753 120.400 0.042 0.000 2.365 310 D HA 0.095 4.785 4.640 0.083 0.000 0.237 310 D C 0.709 177.061 176.300 0.086 0.000 1.190 310 D CA -0.109 53.939 54.000 0.081 0.000 0.867 310 D CB 0.876 41.782 40.800 0.177 0.000 1.050 310 D HN 0.176 nan 8.370 nan 0.000 0.491 311 L N 3.029 124.289 121.223 0.063 0.000 2.599 311 L HA 0.061 4.451 4.340 0.083 0.000 0.230 311 L C 1.263 178.168 176.870 0.057 0.000 1.141 311 L CA 0.267 55.144 54.840 0.061 0.000 0.877 311 L CB -0.120 41.963 42.059 0.040 0.000 1.009 311 L HN 0.113 nan 8.230 nan 0.000 0.447 312 K N 1.304 121.739 120.400 0.058 0.000 2.219 312 K HA 0.180 4.549 4.320 0.083 0.000 0.258 312 K C -2.127 174.497 176.600 0.040 0.000 1.008 312 K CA -1.678 54.637 56.287 0.047 0.000 0.928 312 K CB 0.116 32.647 32.500 0.050 0.000 0.983 312 K HN -0.163 nan 8.250 nan 0.000 0.484 313 P HA -0.008 nan 4.420 nan 0.000 0.273 313 P C 0.722 177.991 177.300 -0.052 0.000 1.250 313 P CA -0.107 63.003 63.100 0.017 0.000 0.793 313 P CB 0.537 32.258 31.700 0.035 0.000 1.011 314 L N -1.059 120.076 121.223 -0.145 0.000 2.021 314 L HA -0.123 4.266 4.340 0.083 0.000 0.215 314 L C 1.462 178.204 176.870 -0.213 0.000 1.074 314 L CA 1.772 56.424 54.840 -0.312 0.000 0.760 314 L CB -0.484 41.175 42.059 -0.666 0.000 0.889 314 L HN 0.503 nan 8.230 nan 0.000 0.433 315 D N -1.950 118.393 120.400 -0.095 0.000 2.780 315 D HA 0.137 4.827 4.640 0.083 0.000 0.242 315 D C 0.275 176.648 176.300 0.123 0.000 1.135 315 D CA -0.233 53.810 54.000 0.072 0.000 0.859 315 D CB 2.172 43.100 40.800 0.213 0.000 1.530 315 D HN -0.175 nan 8.370 nan 0.000 0.493 316 S N 2.099 117.881 115.700 0.137 0.000 2.447 316 S HA -0.076 4.443 4.470 0.083 0.000 0.233 316 S C 1.162 175.826 174.600 0.106 0.000 1.006 316 S CA 0.916 59.181 58.200 0.108 0.000 0.957 316 S CB 0.184 63.443 63.200 0.099 0.000 0.773 316 S HN 0.554 nan 8.310 nan 0.000 0.507 317 E N -0.593 119.708 120.200 0.168 0.000 2.465 317 E HA 0.142 4.541 4.350 0.083 0.000 0.209 317 E C 0.375 176.939 176.600 -0.059 0.000 0.951 317 E CA -0.268 56.172 56.400 0.065 0.000 0.997 317 E CB 0.461 30.230 29.700 0.115 0.000 1.025 317 E HN 0.312 nan 8.360 nan 0.000 0.500 318 C N 2.473 121.867 119.300 0.156 0.000 2.634 318 C HA -0.010 4.499 4.460 0.083 0.000 0.418 318 C C 1.506 176.498 174.990 0.002 0.000 1.373 318 C CA -0.190 58.919 59.018 0.153 0.000 1.756 318 C CB -0.313 27.658 27.740 0.385 0.000 2.589 318 C HN 0.435 nan 8.230 nan 0.000 0.602 319 H N 3.765 122.966 119.070 0.218 0.000 2.539 319 H HA 0.088 4.691 4.556 0.079 0.000 0.267 319 H C 1.459 176.878 175.328 0.153 0.000 0.982 319 H CA 0.686 56.828 56.048 0.155 0.000 1.146 319 H CB -0.689 29.148 29.762 0.124 0.000 1.382 319 H HN 0.891 nan 8.280 nan 0.000 0.577 320 C N 0.219 119.681 119.300 0.271 0.000 2.649 320 C HA 0.542 5.051 4.460 0.083 0.000 0.377 320 C C 2.290 177.411 174.990 0.219 0.000 1.321 320 C CA 0.012 59.175 59.018 0.242 0.000 2.368 320 C CB 0.714 28.611 27.740 0.261 0.000 2.597 320 C HN 0.433 nan 8.230 nan 0.000 0.678 321 A N 1.675 124.620 122.820 0.208 0.000 1.972 321 A HA -0.001 4.369 4.320 0.083 0.000 0.219 321 A C 2.054 179.795 177.584 0.262 0.000 1.169 321 A CA 2.072 54.226 52.037 0.196 0.000 0.635 321 A CB -0.846 18.276 19.000 0.202 0.000 0.810 321 A HN 1.029 nan 8.150 nan 0.000 0.446 322 V N -1.205 118.916 119.914 0.345 0.000 2.358 322 V HA -0.267 3.903 4.120 0.083 0.000 0.246 322 V C 2.434 178.732 176.094 0.340 0.000 1.047 322 V CA 1.925 64.512 62.300 0.479 0.000 1.035 322 V CB -0.973 31.072 31.823 0.371 0.000 0.658 322 V HN 0.684 nan 8.190 nan 0.000 0.452 323 C N -0.100 119.341 119.300 0.235 0.000 2.481 323 C HA 0.011 4.521 4.460 0.083 0.000 0.275 323 C C 3.209 178.255 174.990 0.094 0.000 1.419 323 C CA 0.840 59.949 59.018 0.150 0.000 1.773 323 C CB -1.279 26.555 27.740 0.156 0.000 1.862 323 C HN 0.719 nan 8.230 nan 0.000 0.530 324 Q N 0.574 120.422 119.800 0.079 0.000 2.230 324 Q HA 0.005 4.395 4.340 0.083 0.000 0.202 324 Q C 1.993 177.929 176.000 -0.107 0.000 0.963 324 Q CA 2.034 57.840 55.803 0.005 0.000 0.866 324 Q CB -0.527 28.219 28.738 0.013 0.000 0.931 324 Q HN 0.797 nan 8.270 nan 0.000 0.452 325 K N -2.120 118.159 120.400 -0.201 0.000 2.462 325 K HA 0.354 4.723 4.320 0.083 0.000 0.201 325 K C 0.315 176.549 176.600 -0.610 0.000 1.268 325 K CA 0.272 56.205 56.287 -0.590 0.000 0.933 325 K CB 0.503 32.267 32.500 -1.227 0.000 1.162 325 K HN 0.573 nan 8.250 nan 0.000 0.527 326 W N 1.071 122.406 121.300 0.058 0.000 2.864 326 W HA 0.534 5.218 4.660 0.040 0.000 0.343 326 W C 0.063 176.630 176.519 0.079 0.000 1.109 326 W CA -0.971 56.426 57.345 0.087 0.000 1.192 326 W CB 1.758 31.341 29.460 0.206 0.000 1.426 326 W HN 0.265 nan 8.180 nan 0.000 0.529 327 S N 0.805 116.701 115.700 0.327 0.000 2.646 327 S HA 0.394 4.913 4.470 0.083 0.000 0.276 327 S C 0.994 175.712 174.600 0.196 0.000 1.222 327 S CA -0.508 57.814 58.200 0.203 0.000 1.014 327 S CB 2.124 65.424 63.200 0.165 0.000 0.991 327 S HN 0.499 nan 8.310 nan 0.000 0.533 328 R N 0.923 121.481 120.500 0.096 0.000 2.103 328 R HA -0.140 4.250 4.340 0.083 0.000 0.242 328 R C 2.593 178.971 176.300 0.130 0.000 1.142 328 R CA 1.675 57.795 56.100 0.033 0.000 0.960 328 R CB -1.105 29.187 30.300 -0.014 0.000 0.858 328 R HN 0.853 nan 8.270 nan 0.000 0.439 329 A N 0.282 123.202 122.820 0.167 0.000 1.908 329 A HA -0.250 4.120 4.320 0.083 0.000 0.218 329 A C 2.009 179.772 177.584 0.299 0.000 1.181 329 A CA 1.518 53.672 52.037 0.195 0.000 0.627 329 A CB -0.776 18.313 19.000 0.149 0.000 0.818 329 A HN 0.474 nan 8.150 nan 0.000 0.445 330 Y N 0.377 120.777 120.300 0.167 0.000 2.163 330 Y HA -0.119 4.476 4.550 0.074 0.000 0.288 330 Y C 2.007 178.000 175.900 0.156 0.000 1.136 330 Y CA 1.498 59.708 58.100 0.184 0.000 1.147 330 Y CB -0.331 38.252 38.460 0.204 0.000 0.987 330 Y HN 0.269 nan 8.280 nan 0.000 0.509 331 I N -0.622 119.966 120.570 0.030 0.000 2.315 331 I HA -0.307 3.913 4.170 0.083 0.000 0.248 331 I C 2.427 178.488 176.117 -0.093 0.000 1.117 331 I CA 1.669 62.881 61.300 -0.147 0.000 1.404 331 I CB -0.640 37.310 38.000 -0.082 0.000 1.071 331 I HN 0.291 nan 8.210 nan 0.000 0.419 332 H N 0.646 119.681 119.070 -0.058 0.000 2.289 332 H HA -0.340 4.265 4.556 0.082 0.000 0.294 332 H C 2.381 177.697 175.328 -0.021 0.000 1.095 332 H CA 2.618 58.659 56.048 -0.011 0.000 1.256 332 H CB -0.285 29.530 29.762 0.088 0.000 1.359 332 H HN 0.437 nan 8.280 nan 0.000 0.487 333 H N -0.139 118.904 119.070 -0.046 0.000 2.319 333 H HA -0.100 4.504 4.556 0.081 0.000 0.299 333 H C 2.311 177.506 175.328 -0.221 0.000 1.092 333 H CA 2.145 58.120 56.048 -0.122 0.000 1.302 333 H CB -0.493 29.271 29.762 0.003 0.000 1.373 333 H HN 0.424 nan 8.280 nan 0.000 0.497 334 L N -0.187 120.703 121.223 -0.556 0.000 2.012 334 L HA -0.176 4.214 4.340 0.083 0.000 0.210 334 L C 2.373 178.988 176.870 -0.424 0.000 1.073 334 L CA 0.934 55.417 54.840 -0.596 0.000 0.748 334 L CB -0.385 41.347 42.059 -0.546 0.000 0.891 334 L HN 0.379 nan 8.230 nan 0.000 0.431 335 I N -0.323 120.047 120.570 -0.333 0.000 2.252 335 I HA -0.222 3.998 4.170 0.083 0.000 0.245 335 I C 2.690 178.654 176.117 -0.255 0.000 1.102 335 I CA 1.386 62.534 61.300 -0.254 0.000 1.385 335 I CB -1.039 36.841 38.000 -0.201 0.000 1.064 335 I HN 0.289 nan 8.210 nan 0.000 0.414 336 R N 0.652 120.961 120.500 -0.318 0.000 2.096 336 R HA -0.096 4.294 4.340 0.083 0.000 0.235 336 R C 2.042 178.203 176.300 -0.231 0.000 1.127 336 R CA 1.478 57.412 56.100 -0.276 0.000 0.968 336 R CB -0.230 29.865 30.300 -0.342 0.000 0.861 336 R HN 0.326 nan 8.270 nan 0.000 0.440 337 A N -0.131 122.501 122.820 -0.313 0.000 2.238 337 A HA 0.182 4.552 4.320 0.083 0.000 0.208 337 A C 1.264 178.728 177.584 -0.200 0.000 1.177 337 A CA 0.751 52.630 52.037 -0.264 0.000 0.804 337 A CB 0.003 18.762 19.000 -0.401 0.000 0.823 337 A HN 0.447 nan 8.150 nan 0.000 0.482 338 G N -0.388 108.293 108.800 -0.198 0.000 2.176 338 G HA2 -0.199 3.810 3.960 0.083 0.000 0.252 338 G HA3 -0.199 3.810 3.960 0.083 0.000 0.252 338 G C -0.238 174.573 174.900 -0.149 0.000 1.024 338 G CA 0.266 45.277 45.100 -0.148 0.000 0.755 338 G HN 0.471 nan 8.290 nan 0.000 0.507 339 E N -0.740 119.342 120.200 -0.196 0.000 2.301 339 E HA 0.414 4.814 4.350 0.083 0.000 0.275 339 E C 1.779 178.287 176.600 -0.154 0.000 1.030 339 E CA -0.704 55.593 56.400 -0.171 0.000 0.852 339 E CB 0.917 30.488 29.700 -0.214 0.000 1.060 339 E HN 0.249 nan 8.360 nan 0.000 0.401 340 I N 2.036 122.537 120.570 -0.115 0.000 2.286 340 I HA -0.288 3.931 4.170 0.083 0.000 0.248 340 I C 2.222 178.265 176.117 -0.123 0.000 1.115 340 I CA 0.682 61.920 61.300 -0.102 0.000 1.392 340 I CB -0.145 37.811 38.000 -0.073 0.000 1.065 340 I HN 0.405 nan 8.210 nan 0.000 0.418 341 L N 1.203 122.342 121.223 -0.141 0.000 2.187 341 L HA -0.114 4.275 4.340 0.083 0.000 0.213 341 L C 2.271 179.002 176.870 -0.233 0.000 1.100 341 L CA 1.984 56.716 54.840 -0.180 0.000 0.765 341 L CB -1.138 40.809 42.059 -0.187 0.000 0.904 341 L HN 0.199 nan 8.230 nan 0.000 0.437 342 G N -0.996 107.656 108.800 -0.246 0.000 2.446 342 G HA2 -0.296 3.713 3.960 0.083 0.000 0.217 342 G HA3 -0.296 3.713 3.960 0.083 0.000 0.217 342 G C 1.617 176.414 174.900 -0.173 0.000 1.168 342 G CA 0.859 45.810 45.100 -0.248 0.000 0.771 342 G HN 0.619 nan 8.290 nan 0.000 0.551 343 A N 0.539 123.276 122.820 -0.138 0.000 1.902 343 A HA 0.005 4.375 4.320 0.083 0.000 0.217 343 A C 2.493 180.028 177.584 -0.081 0.000 1.181 343 A CA 1.935 53.914 52.037 -0.098 0.000 0.623 343 A CB -0.378 18.571 19.000 -0.084 0.000 0.818 343 A HN 0.399 nan 8.150 nan 0.000 0.443 344 M N -0.587 118.958 119.600 -0.093 0.000 2.065 344 M HA -0.138 4.391 4.480 0.083 0.000 0.259 344 M C 2.127 178.389 176.300 -0.063 0.000 1.069 344 M CA 1.602 56.858 55.300 -0.073 0.000 1.110 344 M CB -0.550 31.998 32.600 -0.087 0.000 1.328 344 M HN 0.361 nan 8.290 nan 0.000 0.405 345 L N -0.788 120.365 121.223 -0.116 0.000 2.056 345 L HA -0.175 4.215 4.340 0.083 0.000 0.207 345 L C 2.700 179.574 176.870 0.007 0.000 1.078 345 L CA 0.718 55.510 54.840 -0.081 0.000 0.749 345 L CB -0.587 41.349 42.059 -0.205 0.000 0.901 345 L HN 0.384 nan 8.230 nan 0.000 0.433 346 M N -0.609 118.973 119.600 -0.030 0.000 2.117 346 M HA -0.148 4.381 4.480 0.083 0.000 0.262 346 M C 2.323 178.661 176.300 0.063 0.000 1.065 346 M CA 1.827 57.134 55.300 0.011 0.000 1.114 346 M CB -1.273 31.299 32.600 -0.046 0.000 1.361 346 M HN 0.236 nan 8.290 nan 0.000 0.408 347 T N -0.206 114.363 114.554 0.025 0.000 2.812 347 T HA -0.146 4.254 4.350 0.083 0.000 0.264 347 T C 1.753 176.485 174.700 0.053 0.000 1.042 347 T CA 1.428 63.544 62.100 0.027 0.000 1.140 347 T CB -0.142 68.725 68.868 -0.001 0.000 0.870 347 T HN 0.463 nan 8.240 nan 0.000 0.445 348 E N 0.309 120.551 120.200 0.070 0.000 2.051 348 E HA -0.265 4.135 4.350 0.083 0.000 0.192 348 E C 2.089 178.770 176.600 0.134 0.000 0.991 348 E CA 1.408 57.868 56.400 0.100 0.000 0.799 348 E CB -0.134 29.637 29.700 0.117 0.000 0.748 348 E HN 0.648 nan 8.360 nan 0.000 0.449 349 H N 0.536 119.663 119.070 0.095 0.000 2.319 349 H HA -0.092 4.511 4.556 0.078 0.000 0.299 349 H C 1.872 177.294 175.328 0.156 0.000 1.092 349 H CA 2.363 58.484 56.048 0.122 0.000 1.302 349 H CB -0.104 29.708 29.762 0.084 0.000 1.373 349 H HN 0.136 nan 8.280 nan 0.000 0.497 350 N N 0.123 118.817 118.700 -0.010 0.000 2.142 350 N HA -0.106 4.684 4.740 0.083 0.000 0.186 350 N C 1.886 177.396 175.510 -0.001 0.000 1.023 350 N CA 1.069 54.126 53.050 0.010 0.000 0.852 350 N CB -0.126 38.455 38.487 0.157 0.000 0.998 350 N HN 0.334 nan 8.380 nan 0.000 0.424 351 I N 1.442 122.002 120.570 -0.015 0.000 2.179 351 I HA -0.155 4.065 4.170 0.083 0.000 0.242 351 I C 2.249 178.399 176.117 0.056 0.000 1.088 351 I CA 0.664 61.966 61.300 0.003 0.000 1.357 351 I CB -1.492 36.534 38.000 0.044 0.000 1.051 351 I HN 0.009 nan 8.210 nan 0.000 0.409 352 A N 0.143 122.993 122.820 0.050 0.000 1.933 352 A HA -0.258 4.112 4.320 0.083 0.000 0.218 352 A C 2.337 179.946 177.584 0.042 0.000 1.175 352 A CA 1.355 53.434 52.037 0.069 0.000 0.628 352 A CB -1.075 17.984 19.000 0.098 0.000 0.814 352 A HN 0.392 nan 8.150 nan 0.000 0.444 353 F N -0.827 119.006 119.950 -0.195 0.000 2.095 353 F HA -0.213 4.361 4.527 0.078 0.000 0.298 353 F C 2.124 177.818 175.800 -0.178 0.000 1.104 353 F CA 1.936 59.788 58.000 -0.247 0.000 1.232 353 F CB -0.388 38.350 39.000 -0.437 0.000 0.987 353 F HN 0.283 nan 8.300 nan 0.000 0.475 354 Y N 0.833 120.994 120.300 -0.232 0.000 2.181 354 Y HA -0.246 4.353 4.550 0.083 0.000 0.288 354 Y C 2.619 178.340 175.900 -0.298 0.000 1.146 354 Y CA 1.742 59.584 58.100 -0.431 0.000 1.164 354 Y CB -0.804 37.204 38.460 -0.754 0.000 0.982 354 Y HN 0.153 nan 8.280 nan 0.000 0.515 355 Q N 0.018 119.825 119.800 0.011 0.000 2.119 355 Q HA -0.196 4.193 4.340 0.083 0.000 0.201 355 Q C 2.120 178.115 176.000 -0.008 0.000 0.972 355 Q CA 1.448 57.280 55.803 0.049 0.000 0.847 355 Q CB -0.409 28.390 28.738 0.101 0.000 0.903 355 Q HN 0.626 nan 8.270 nan 0.000 0.433 356 Q N 0.088 119.865 119.800 -0.039 0.000 2.119 356 Q HA -0.114 4.275 4.340 0.083 0.000 0.201 356 Q C 2.119 178.112 176.000 -0.011 0.000 0.972 356 Q CA 0.763 56.576 55.803 0.016 0.000 0.847 356 Q CB -0.151 28.659 28.738 0.119 0.000 0.903 356 Q HN 0.189 nan 8.270 nan 0.000 0.433 357 L N 0.292 121.416 121.223 -0.164 0.000 2.012 357 L HA -0.221 4.168 4.340 0.083 0.000 0.210 357 L C 2.005 178.783 176.870 -0.154 0.000 1.073 357 L CA 1.803 56.571 54.840 -0.120 0.000 0.748 357 L CB -0.369 41.407 42.059 -0.471 0.000 0.891 357 L HN 0.223 nan 8.230 nan 0.000 0.431 358 M N -1.012 118.500 119.600 -0.146 0.000 2.159 358 M HA -0.184 4.346 4.480 0.083 0.000 0.263 358 M C 2.345 178.583 176.300 -0.103 0.000 1.063 358 M CA 1.656 56.900 55.300 -0.093 0.000 1.110 358 M CB -1.516 31.093 32.600 0.015 0.000 1.374 358 M HN 0.420 nan 8.290 nan 0.000 0.411 359 Q N 0.948 120.699 119.800 -0.081 0.000 2.079 359 Q HA -0.099 4.290 4.340 0.083 0.000 0.200 359 Q C 1.876 177.774 176.000 -0.171 0.000 0.974 359 Q CA 1.777 57.526 55.803 -0.089 0.000 0.840 359 Q CB -0.104 28.607 28.738 -0.044 0.000 0.898 359 Q HN 0.475 nan 8.270 nan 0.000 0.430 360 K N -0.287 119.974 120.400 -0.233 0.000 2.097 360 K HA -0.091 4.278 4.320 0.083 0.000 0.206 360 K C 2.089 178.286 176.600 -0.673 0.000 1.049 360 K CA 1.437 57.452 56.287 -0.454 0.000 0.933 360 K CB -0.190 31.995 32.500 -0.525 0.000 0.717 360 K HN 0.269 nan 8.250 nan 0.000 0.442 361 I N 0.825 121.074 120.570 -0.536 0.000 2.179 361 I HA -0.293 3.926 4.170 0.083 0.000 0.242 361 I C 2.460 178.371 176.117 -0.344 0.000 1.088 361 I CA 1.315 62.358 61.300 -0.428 0.000 1.357 361 I CB -0.205 37.638 38.000 -0.262 0.000 1.051 361 I HN 0.139 nan 8.210 nan 0.000 0.409 362 R N 0.525 120.880 120.500 -0.242 0.000 2.073 362 R HA -0.171 4.218 4.340 0.083 0.000 0.234 362 R C 1.944 178.147 176.300 -0.161 0.000 1.134 362 R CA 1.669 57.664 56.100 -0.176 0.000 0.952 362 R CB -0.390 29.845 30.300 -0.109 0.000 0.850 362 R HN 0.366 nan 8.270 nan 0.000 0.433 363 D N 0.064 120.363 120.400 -0.169 0.000 2.117 363 D HA -0.124 4.566 4.640 0.083 0.000 0.198 363 D C 2.080 178.310 176.300 -0.118 0.000 0.982 363 D CA 1.829 55.750 54.000 -0.131 0.000 0.828 363 D CB -0.251 40.470 40.800 -0.131 0.000 0.967 363 D HN 0.208 nan 8.370 nan 0.000 0.464 364 S N 0.373 115.976 115.700 -0.161 0.000 2.368 364 S HA -0.105 4.415 4.470 0.083 0.000 0.224 364 S C 2.278 176.892 174.600 0.022 0.000 1.029 364 S CA 0.563 58.736 58.200 -0.046 0.000 0.988 364 S CB -0.659 62.530 63.200 -0.018 0.000 0.838 364 S HN 0.237 nan 8.310 nan 0.000 0.462 365 I N 2.052 122.586 120.570 -0.060 0.000 2.226 365 I HA -0.145 4.075 4.170 0.083 0.000 0.245 365 I C 2.756 178.849 176.117 -0.039 0.000 1.100 365 I CA 1.287 62.551 61.300 -0.060 0.000 1.374 365 I CB -0.643 37.231 38.000 -0.210 0.000 1.057 365 I HN 0.288 nan 8.210 nan 0.000 0.413 366 S N 0.247 115.909 115.700 -0.063 0.000 2.383 366 S HA -0.210 4.309 4.470 0.083 0.000 0.229 366 S C 1.640 176.224 174.600 -0.026 0.000 1.030 366 S CA 1.407 59.578 58.200 -0.049 0.000 1.002 366 S CB -0.320 62.846 63.200 -0.058 0.000 0.829 366 S HN 0.505 nan 8.310 nan 0.000 0.467 367 E N -0.097 120.094 120.200 -0.016 0.000 2.463 367 E HA 0.260 4.660 4.350 0.083 0.000 0.193 367 E C 0.992 177.604 176.600 0.020 0.000 1.041 367 E CA 0.131 56.530 56.400 -0.001 0.000 0.879 367 E CB 0.191 29.888 29.700 -0.005 0.000 0.997 367 E HN 0.491 nan 8.360 nan 0.000 0.478 368 G N 2.886 111.706 108.800 0.034 0.000 2.198 368 G HA2 -0.345 3.664 3.960 0.083 0.000 0.260 368 G HA3 -0.345 3.664 3.960 0.083 0.000 0.260 368 G C 0.538 175.484 174.900 0.076 0.000 1.025 368 G CA 0.747 45.880 45.100 0.054 0.000 0.769 368 G HN 0.434 nan 8.290 nan 0.000 0.507 369 R N -1.770 118.793 120.500 0.104 0.000 2.615 369 R HA 0.467 4.857 4.340 0.083 0.000 0.448 369 R C 1.263 177.678 176.300 0.193 0.000 1.009 369 R CA -0.182 55.986 56.100 0.115 0.000 1.111 369 R CB -0.236 30.114 30.300 0.084 0.000 1.461 369 R HN 0.234 nan 8.270 nan 0.000 0.587 370 F N 1.522 121.509 119.950 0.063 0.000 2.186 370 F HA 0.003 4.579 4.527 0.082 0.000 0.299 370 F C 2.211 178.096 175.800 0.143 0.000 1.090 370 F CA 1.483 59.550 58.000 0.112 0.000 1.307 370 F CB -0.053 38.982 39.000 0.058 0.000 1.019 370 F HN 0.166 nan 8.300 nan 0.000 0.489 371 S N -0.266 115.377 115.700 -0.096 0.000 2.370 371 S HA -0.292 4.227 4.470 0.083 0.000 0.226 371 S C 2.095 176.609 174.600 -0.144 0.000 1.033 371 S CA 1.680 59.757 58.200 -0.207 0.000 1.011 371 S CB -0.484 62.676 63.200 -0.067 0.000 0.852 371 S HN 0.582 nan 8.310 nan 0.000 0.457 372 Q N 0.192 119.972 119.800 -0.034 0.000 2.079 372 Q HA -0.046 4.343 4.340 0.083 0.000 0.200 372 Q C 1.737 177.734 176.000 -0.004 0.000 0.974 372 Q CA 1.868 57.665 55.803 -0.009 0.000 0.840 372 Q CB -0.791 27.966 28.738 0.032 0.000 0.898 372 Q HN 0.649 nan 8.270 nan 0.000 0.430 373 F N 0.337 120.243 119.950 -0.072 0.000 2.095 373 F HA -0.184 4.392 4.527 0.082 0.000 0.298 373 F C 1.895 177.659 175.800 -0.061 0.000 1.104 373 F CA 1.877 59.853 58.000 -0.040 0.000 1.232 373 F CB -0.733 38.287 39.000 0.034 0.000 0.987 373 F HN 0.135 nan 8.300 nan 0.000 0.475 374 A N 0.044 122.669 122.820 -0.325 0.000 1.902 374 A HA -0.181 4.189 4.320 0.083 0.000 0.217 374 A C 2.239 179.714 177.584 -0.181 0.000 1.181 374 A CA 2.486 54.306 52.037 -0.361 0.000 0.623 374 A CB -1.613 17.079 19.000 -0.513 0.000 0.818 374 A HN 0.568 nan 8.150 nan 0.000 0.443 375 Q N -0.136 119.571 119.800 -0.154 0.000 2.046 375 Q HA -0.231 4.158 4.340 0.083 0.000 0.200 375 Q C 1.747 177.704 176.000 -0.071 0.000 0.975 375 Q CA 1.903 57.663 55.803 -0.072 0.000 0.836 375 Q CB -0.971 27.734 28.738 -0.056 0.000 0.896 375 Q HN 0.729 nan 8.270 nan 0.000 0.428 376 D N 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53.079 52.037 0.025 0.000 0.627 379 A CB -0.329 18.673 19.000 0.004 0.000 0.815 379 A HN 0.145 nan 8.150 nan 0.000 0.443 380 R N -2.325 118.127 120.500 -0.080 0.000 2.080 380 R HA -0.059 4.331 4.340 0.083 0.000 0.222 380 R C 1.983 178.211 176.300 -0.121 0.000 1.107 380 R CA 1.238 57.298 56.100 -0.066 0.000 0.980 380 R CB -0.389 29.891 30.300 -0.033 0.000 0.879 380 R HN 0.580 nan 8.270 nan 0.000 0.439 381 Y N 0.193 120.199 120.300 -0.490 0.000 2.274 381 Y HA -0.111 4.487 4.550 0.081 0.000 0.290 381 Y C 0.190 175.730 175.900 -0.599 0.000 1.145 381 Y CA 1.142 58.833 58.100 -0.683 0.000 1.203 381 Y CB 0.007 37.673 38.460 -1.324 0.000 0.984 381 Y HN -0.128 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.912 119.950 -0.064 0.000 2.286 382 F HA 0.000 4.577 4.527 0.084 0.000 0.279 382 F CA 0.000 57.958 58.000 -0.070 0.000 1.383 382 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574