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 2pwu_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSXXXKQSEE GVTFKSXXXX XXXMLSPERS IEIQHLLGSD IVMAFDECXX DATA SEQUENCE XXXTPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA 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 0.000 176.313 176.300 0.021 0.000 0.893 11 R CA 0.000 56.103 56.100 0.006 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 12 P HA 0.217 nan 4.420 nan 0.000 0.274 12 P C 0.527 177.874 177.300 0.079 0.000 1.231 12 P CA -0.511 62.620 63.100 0.051 0.000 0.790 12 P CB 0.960 32.687 31.700 0.045 0.000 0.951 13 R N 1.235 121.804 120.500 0.115 0.000 2.073 13 R HA -0.029 4.362 4.340 0.084 0.000 0.234 13 R C -0.356 176.110 176.300 0.277 0.000 1.134 13 R CA 1.306 57.507 56.100 0.169 0.000 0.952 13 R CB -0.114 30.289 30.300 0.172 0.000 0.850 13 R HN 0.498 nan 8.270 nan 0.000 0.433 14 F N -0.072 119.932 119.950 0.091 0.000 3.102 14 F HA 0.239 4.816 4.527 0.084 0.000 0.359 14 F C -1.625 174.243 175.800 0.112 0.000 1.243 14 F CA -0.525 57.540 58.000 0.110 0.000 1.215 14 F CB 1.660 40.739 39.000 0.131 0.000 1.549 14 F HN -0.139 nan 8.300 nan 0.000 0.657 15 S N 6.670 122.297 115.700 -0.121 0.000 2.756 15 S HA 0.528 5.049 4.470 0.084 0.000 0.303 15 S C -1.683 172.847 174.600 -0.116 0.000 1.135 15 S CA -0.345 57.826 58.200 -0.047 0.000 1.066 15 S CB 0.434 63.629 63.200 -0.009 0.000 1.008 15 S HN 0.477 nan 8.310 nan 0.000 0.482 16 F N 4.662 124.482 119.950 -0.217 0.000 2.385 16 F HA 0.645 5.222 4.527 0.083 0.000 0.360 16 F C -0.224 175.523 175.800 -0.087 0.000 1.122 16 F CA -0.699 57.190 58.000 -0.184 0.000 1.090 16 F CB 1.179 40.117 39.000 -0.102 0.000 1.150 16 F HN 0.416 nan 8.300 nan 0.000 0.472 17 S N 7.341 122.771 115.700 -0.450 0.000 2.498 17 S HA 0.557 5.077 4.470 0.084 0.000 0.317 17 S C -0.291 173.935 174.600 -0.623 0.000 1.090 17 S CA -0.556 57.380 58.200 -0.439 0.000 1.089 17 S CB 0.839 63.908 63.200 -0.219 0.000 0.997 17 S HN 0.498 nan 8.310 nan 0.000 0.470 18 I N 2.971 123.186 120.570 -0.591 0.000 2.312 18 I HA 0.268 4.489 4.170 0.084 0.000 0.291 18 I C 1.136 177.111 176.117 -0.237 0.000 1.031 18 I CA -0.353 60.684 61.300 -0.439 0.000 1.293 18 I CB 1.266 39.043 38.000 -0.373 0.000 1.403 18 I HN 0.800 nan 8.210 nan 0.000 0.484 19 A N 5.401 128.115 122.820 -0.178 0.000 2.030 19 A HA 0.640 5.010 4.320 0.084 0.000 0.215 19 A C 0.936 178.465 177.584 -0.092 0.000 1.164 19 A CA 0.822 52.788 52.037 -0.119 0.000 0.697 19 A CB 0.169 19.110 19.000 -0.098 0.000 0.827 19 A HN 0.763 nan 8.150 nan 0.000 0.457 20 A N -0.988 121.778 122.820 -0.090 0.000 2.608 20 A HA 0.727 5.097 4.320 0.084 0.000 0.292 20 A C -0.871 176.678 177.584 -0.057 0.000 1.066 20 A CA -0.820 51.179 52.037 -0.063 0.000 0.676 20 A CB 0.978 19.946 19.000 -0.053 0.000 1.277 20 A HN 0.283 nan 8.150 nan 0.000 0.413 21 R N 0.092 120.573 120.500 -0.032 0.000 2.808 21 R HA 0.746 5.137 4.340 0.084 0.000 0.272 21 R C -1.276 175.033 176.300 0.015 0.000 0.995 21 R CA -0.738 55.354 56.100 -0.013 0.000 0.917 21 R CB 2.514 32.812 30.300 -0.004 0.000 1.217 21 R HN 0.771 nan 8.270 nan 0.000 0.471 22 E N 0.798 121.024 120.200 0.044 0.000 2.378 22 E HA 0.302 4.702 4.350 0.084 0.000 0.282 22 E C 0.011 176.681 176.600 0.117 0.000 0.910 22 E CA 0.172 56.627 56.400 0.091 0.000 0.816 22 E CB 1.095 30.883 29.700 0.147 0.000 1.359 22 E HN 0.798 nan 8.360 nan 0.000 0.397 23 G N 4.675 113.526 108.800 0.086 0.000 2.591 23 G HA2 -0.406 3.604 3.960 0.084 0.000 0.298 23 G HA3 -0.406 3.604 3.960 0.084 0.000 0.298 23 G C 0.663 175.610 174.900 0.078 0.000 1.195 23 G CA 0.570 45.719 45.100 0.081 0.000 0.989 23 G HN 0.562 nan 8.290 nan 0.000 0.551 24 K N 1.468 121.922 120.400 0.090 0.000 2.400 24 K HA 0.512 4.882 4.320 0.084 0.000 0.194 24 K C 1.378 178.034 176.600 0.094 0.000 1.033 24 K CA 0.535 56.874 56.287 0.086 0.000 1.021 24 K CB 0.258 32.804 32.500 0.077 0.000 0.808 24 K HN 0.760 nan 8.250 nan 0.000 0.505 25 A N 1.946 124.825 122.820 0.100 0.000 2.425 25 A HA 0.336 4.707 4.320 0.084 0.000 0.249 25 A C -0.381 177.195 177.584 -0.014 0.000 1.084 25 A CA -0.137 51.914 52.037 0.024 0.000 0.781 25 A CB 0.276 19.235 19.000 -0.068 0.000 1.019 25 A HN 0.170 nan 8.150 nan 0.000 0.490 26 R N 0.220 120.699 120.500 -0.035 0.000 2.744 26 R HA 0.742 5.132 4.340 0.084 0.000 0.279 26 R C -0.563 175.701 176.300 -0.060 0.000 0.977 26 R CA -0.413 55.669 56.100 -0.031 0.000 0.906 26 R CB 2.095 32.410 30.300 0.026 0.000 1.197 26 R HN 0.666 nan 8.270 nan 0.000 0.463 27 T N -0.009 114.500 114.554 -0.075 0.000 2.912 27 T HA 0.837 5.237 4.350 0.084 0.000 0.299 27 T C -0.531 174.120 174.700 -0.081 0.000 1.052 27 T CA 0.050 62.108 62.100 -0.070 0.000 0.996 27 T CB 1.513 70.319 68.868 -0.104 0.000 1.070 27 T HN 0.780 nan 8.240 nan 0.000 0.465 28 G N 1.810 110.580 108.800 -0.051 0.000 2.393 28 G HA2 0.565 4.575 3.960 0.084 0.000 0.264 28 G HA3 0.565 4.575 3.960 0.084 0.000 0.264 28 G C -0.930 173.954 174.900 -0.026 0.000 1.221 28 G CA 0.060 45.101 45.100 -0.098 0.000 0.912 28 G HN 1.192 nan 8.290 nan 0.000 0.483 29 T N -1.593 112.937 114.554 -0.041 0.000 2.900 29 T HA 0.721 5.121 4.350 0.084 0.000 0.303 29 T C -0.994 173.752 174.700 0.076 0.000 1.142 29 T CA -0.554 61.556 62.100 0.016 0.000 1.007 29 T CB 1.998 70.847 68.868 -0.032 0.000 1.156 29 T HN 0.657 nan 8.240 nan 0.000 0.490 30 I N 1.659 122.249 120.570 0.034 0.000 2.389 30 I HA 0.367 4.587 4.170 0.084 0.000 0.288 30 I C -0.073 175.968 176.117 -0.126 0.000 0.999 30 I CA -0.731 60.505 61.300 -0.108 0.000 1.129 30 I CB 1.697 39.549 38.000 -0.248 0.000 1.288 30 I HN 0.657 nan 8.210 nan 0.000 0.444 31 E N 7.462 127.575 120.200 -0.144 0.000 2.197 31 E HA 0.614 5.014 4.350 0.084 0.000 0.281 31 E C -0.781 175.779 176.600 -0.067 0.000 0.995 31 E CA -0.457 55.896 56.400 -0.079 0.000 0.808 31 E CB 1.782 31.453 29.700 -0.048 0.000 1.093 31 E HN 0.463 nan 8.360 nan 0.000 0.394 32 M N 1.616 121.208 119.600 -0.013 0.000 2.691 32 M HA 0.302 4.832 4.480 0.084 0.000 0.293 32 M C 0.674 176.993 176.300 0.032 0.000 1.259 32 M CA -0.862 54.465 55.300 0.045 0.000 0.827 32 M CB 1.779 34.429 32.600 0.084 0.000 1.753 32 M HN 0.273 nan 8.290 nan 0.000 0.465 33 K N 0.246 120.672 120.400 0.044 0.000 2.103 33 K HA -0.057 4.314 4.320 0.084 0.000 0.207 33 K C 1.323 177.912 176.600 -0.019 0.000 1.048 33 K CA 1.576 57.870 56.287 0.012 0.000 0.930 33 K CB 0.116 32.624 32.500 0.014 0.000 0.716 33 K HN 0.404 nan 8.250 nan 0.000 0.444 34 R N -0.410 120.077 120.500 -0.020 0.000 2.359 34 R HA 0.166 4.556 4.340 0.084 0.000 0.231 34 R C 0.012 176.283 176.300 -0.048 0.000 0.913 34 R CA 0.095 56.159 56.100 -0.061 0.000 1.075 34 R CB 1.134 31.376 30.300 -0.097 0.000 1.087 34 R HN 0.198 nan 8.270 nan 0.000 0.515 35 G N -0.515 108.273 108.800 -0.020 0.000 2.350 35 G HA2 0.041 4.052 3.960 0.084 0.000 0.304 35 G HA3 0.041 4.052 3.960 0.084 0.000 0.304 35 G C -1.527 173.371 174.900 -0.003 0.000 1.421 35 G CA -1.028 44.059 45.100 -0.022 0.000 0.934 35 G HN -0.086 nan 8.290 nan 0.000 0.632 36 V N 0.408 120.318 119.914 -0.006 0.000 2.481 36 V HA 0.620 4.790 4.120 0.084 0.000 0.286 36 V C 0.257 176.361 176.094 0.017 0.000 1.042 36 V CA -0.466 61.831 62.300 -0.004 0.000 0.928 36 V CB 1.379 33.195 31.823 -0.013 0.000 0.986 36 V HN 0.595 nan 8.190 nan 0.000 0.462 37 I N 4.933 125.512 120.570 0.015 0.000 2.355 37 I HA 0.461 4.682 4.170 0.084 0.000 0.288 37 I C 0.321 176.460 176.117 0.036 0.000 0.999 37 I CA -0.361 60.959 61.300 0.034 0.000 1.163 37 I CB 1.199 39.216 38.000 0.029 0.000 1.316 37 I HN 0.483 nan 8.210 nan 0.000 0.454 38 R N 3.943 124.468 120.500 0.043 0.000 2.340 38 R HA 0.447 4.838 4.340 0.084 0.000 0.300 38 R C -0.064 176.271 176.300 0.058 0.000 1.069 38 R CA -0.320 55.803 56.100 0.038 0.000 0.984 38 R CB 1.002 31.317 30.300 0.026 0.000 1.003 38 R HN 0.669 nan 8.270 nan 0.000 0.459 39 T N 0.505 115.099 114.554 0.067 0.000 2.885 39 T HA 0.447 4.847 4.350 0.084 0.000 0.285 39 T C -2.621 172.108 174.700 0.049 0.000 1.019 39 T CA -2.883 59.272 62.100 0.091 0.000 1.010 39 T CB 2.092 71.060 68.868 0.167 0.000 1.022 39 T HN 0.192 nan 8.240 nan 0.000 0.466 40 P HA 0.370 nan 4.420 nan 0.000 0.264 40 P C -0.945 176.450 177.300 0.159 0.000 1.193 40 P CA -0.051 63.127 63.100 0.130 0.000 0.763 40 P CB 0.268 32.062 31.700 0.158 0.000 0.810 41 A N 3.884 126.826 122.820 0.203 0.000 2.337 41 A HA 0.659 5.030 4.320 0.084 0.000 0.329 41 A C -1.282 176.496 177.584 0.323 0.000 1.146 41 A CA -0.505 51.649 52.037 0.195 0.000 0.800 41 A CB 0.448 19.507 19.000 0.099 0.000 1.220 41 A HN 0.474 nan 8.150 nan 0.000 0.472 42 F N 2.613 122.659 119.950 0.160 0.000 2.444 42 F HA 0.651 5.226 4.527 0.080 0.000 0.342 42 F C -0.241 175.616 175.800 0.096 0.000 1.121 42 F CA -0.882 57.225 58.000 0.178 0.000 0.997 42 F CB 1.447 40.547 39.000 0.167 0.000 1.130 42 F HN 0.483 nan 8.300 nan 0.000 0.454 43 M N 8.554 127.681 119.600 -0.788 0.000 2.055 43 M HA 0.333 4.864 4.480 0.084 0.000 0.347 43 M C -2.470 173.325 176.300 -0.841 0.000 1.123 43 M CA -1.826 53.107 55.300 -0.612 0.000 1.035 43 M CB 1.042 33.394 32.600 -0.414 0.000 1.484 43 M HN 0.322 nan 8.290 nan 0.000 0.428 44 P HA 0.041 nan 4.420 nan 0.000 0.266 44 P C -0.703 176.433 177.300 -0.274 0.000 1.195 44 P CA -0.160 62.799 63.100 -0.235 0.000 0.768 44 P CB 0.517 32.145 31.700 -0.121 0.000 0.838 45 V N 3.286 123.086 119.914 -0.190 0.000 2.407 45 V HA 0.507 4.678 4.120 0.084 0.000 0.278 45 V C 1.225 177.226 176.094 -0.154 0.000 1.037 45 V CA 0.130 62.331 62.300 -0.165 0.000 0.900 45 V CB 1.115 32.873 31.823 -0.108 0.000 0.983 45 V HN 0.773 nan 8.190 nan 0.000 0.459 46 G N 2.365 111.063 108.800 -0.169 0.000 4.975 46 G HA2 0.286 4.297 3.960 0.084 0.000 0.312 46 G HA3 0.286 4.297 3.960 0.084 0.000 0.312 46 G C 0.735 175.563 174.900 -0.119 0.000 1.425 46 G CA 0.190 45.195 45.100 -0.159 0.000 1.076 46 G HN 0.676 nan 8.290 nan 0.000 0.586 47 T N 1.525 116.005 114.554 -0.124 0.000 2.110 47 T HA -0.355 4.046 4.350 0.084 0.000 0.184 47 T C 1.992 176.628 174.700 -0.107 0.000 1.743 47 T CA 2.228 64.232 62.100 -0.161 0.000 1.046 47 T CB -0.255 68.484 68.868 -0.215 0.000 0.835 47 T HN 0.741 nan 8.240 nan 0.000 0.407 48 A N 0.534 123.309 122.820 -0.075 0.000 3.260 48 A HA 0.679 5.050 4.320 0.084 0.000 0.268 48 A C 1.140 178.751 177.584 0.044 0.000 1.491 48 A CA 0.684 52.728 52.037 0.011 0.000 1.181 48 A CB -1.219 17.797 19.000 0.028 0.000 1.137 48 A HN 1.612 nan 8.150 nan 0.000 0.642 49 A N -0.653 122.189 122.820 0.038 0.000 2.860 49 A HA -0.096 4.274 4.320 0.084 0.000 0.267 49 A C 0.655 178.233 177.584 -0.009 0.000 1.421 49 A CA 1.428 53.504 52.037 0.065 0.000 0.831 49 A CB -2.232 16.916 19.000 0.246 0.000 1.041 49 A HN 2.139 nan 8.150 nan 0.000 0.623 50 T N -1.476 113.050 114.554 -0.046 0.000 3.097 50 T HA 0.489 4.890 4.350 0.084 0.000 0.332 50 T C -0.610 174.036 174.700 -0.089 0.000 1.269 50 T CA 0.275 62.335 62.100 -0.067 0.000 1.076 50 T CB 1.384 70.219 68.868 -0.055 0.000 1.209 50 T HN 1.182 nan 8.240 nan 0.000 0.474 51 V N 6.231 126.083 119.914 -0.105 0.000 2.415 51 V HA 0.271 4.442 4.120 0.084 0.000 0.267 51 V C 0.863 176.917 176.094 -0.067 0.000 1.042 51 V CA -0.370 61.867 62.300 -0.105 0.000 1.000 51 V CB 0.102 31.848 31.823 -0.129 0.000 1.015 51 V HN 0.794 nan 8.190 nan 0.000 0.478 52 K N 4.416 124.779 120.400 -0.061 0.000 2.491 52 K HA 0.236 4.606 4.320 0.084 0.000 0.279 52 K C 1.123 177.701 176.600 -0.036 0.000 1.026 52 K CA 0.799 57.058 56.287 -0.047 0.000 1.070 52 K CB 0.170 32.642 32.500 -0.046 0.000 0.887 52 K HN 1.066 nan 8.250 nan 0.000 0.481 53 A N 2.449 125.249 122.820 -0.033 0.000 2.952 53 A HA -0.187 4.184 4.320 0.084 0.000 0.252 53 A C -0.215 177.359 177.584 -0.017 0.000 1.323 53 A CA 0.756 52.776 52.037 -0.029 0.000 0.957 53 A CB -2.065 16.914 19.000 -0.035 0.000 1.130 53 A HN 0.566 nan 8.150 nan 0.000 0.799 54 L N -0.575 120.641 121.223 -0.011 0.000 2.410 54 L HA 0.434 4.825 4.340 0.084 0.000 0.270 54 L C 0.407 177.288 176.870 0.017 0.000 0.983 54 L CA -0.913 53.932 54.840 0.009 0.000 0.822 54 L CB 1.875 43.943 42.059 0.015 0.000 1.285 54 L HN 0.236 nan 8.230 nan 0.000 0.409 55 K N 2.656 123.077 120.400 0.036 0.000 2.355 55 K HA 0.116 4.486 4.320 0.084 0.000 0.270 55 K C -1.625 175.033 176.600 0.096 0.000 1.003 55 K CA -1.416 54.902 56.287 0.053 0.000 0.957 55 K CB 0.880 33.413 32.500 0.055 0.000 0.939 55 K HN 0.258 nan 8.250 nan 0.000 0.482 56 P HA -0.244 nan 4.420 nan 0.000 0.218 56 P C 0.915 178.389 177.300 0.290 0.000 1.148 56 P CA 1.338 64.607 63.100 0.282 0.000 0.822 56 P CB 0.070 31.986 31.700 0.359 0.000 0.784 57 E N -0.746 119.555 120.200 0.168 0.000 2.110 57 E HA -0.155 4.246 4.350 0.084 0.000 0.193 57 E C 1.338 178.020 176.600 0.136 0.000 0.988 57 E CA 1.604 58.079 56.400 0.124 0.000 0.804 57 E CB -1.610 28.136 29.700 0.076 0.000 0.745 57 E HN 0.153 nan 8.360 nan 0.000 0.458 58 T N 1.432 116.063 114.554 0.128 0.000 2.777 58 T HA -0.093 4.308 4.350 0.084 0.000 0.266 58 T C 2.147 176.935 174.700 0.146 0.000 1.040 58 T CA 1.382 63.556 62.100 0.124 0.000 1.141 58 T CB -0.296 68.631 68.868 0.099 0.000 0.868 58 T HN 0.041 nan 8.240 nan 0.000 0.444 59 V N 1.882 121.896 119.914 0.168 0.000 2.332 59 V HA -0.201 3.970 4.120 0.084 0.000 0.248 59 V C 2.682 178.941 176.094 0.275 0.000 1.055 59 V CA 1.743 64.147 62.300 0.173 0.000 1.038 59 V CB -0.614 31.261 31.823 0.087 0.000 0.651 59 V HN 0.255 nan 8.190 nan 0.000 0.450 60 R N 1.166 121.885 120.500 0.364 0.000 2.075 60 R HA -0.032 4.358 4.340 0.084 0.000 0.232 60 R C 2.154 178.555 176.300 0.170 0.000 1.126 60 R CA 1.833 58.105 56.100 0.287 0.000 0.963 60 R CB -1.146 29.238 30.300 0.140 0.000 0.858 60 R HN 0.433 nan 8.270 nan 0.000 0.435 61 A N -0.383 122.522 122.820 0.142 0.000 2.024 61 A HA -0.164 4.206 4.320 0.084 0.000 0.220 61 A C 2.038 179.693 177.584 0.119 0.000 1.164 61 A CA 2.098 54.203 52.037 0.112 0.000 0.643 61 A CB -1.136 17.929 19.000 0.108 0.000 0.806 61 A HN 0.630 nan 8.150 nan 0.000 0.451 62 T N -4.457 110.178 114.554 0.134 0.000 3.085 62 T HA 0.349 4.749 4.350 0.084 0.000 0.263 62 T C 1.422 176.196 174.700 0.123 0.000 1.127 62 T CA 1.234 63.410 62.100 0.128 0.000 1.103 62 T CB -0.035 68.908 68.868 0.124 0.000 0.921 62 T HN 1.689 nan 8.240 nan 0.000 0.510 63 G N 0.854 109.732 108.800 0.130 0.000 2.179 63 G HA2 0.058 4.069 3.960 0.084 0.000 0.220 63 G HA3 0.058 4.069 3.960 0.084 0.000 0.220 63 G C 0.255 175.247 174.900 0.153 0.000 0.990 63 G CA -0.187 44.985 45.100 0.119 0.000 0.646 63 G HN 1.107 nan 8.290 nan 0.000 0.517 64 A N 0.267 123.205 122.820 0.198 0.000 2.511 64 A HA 0.514 4.885 4.320 0.084 0.000 0.242 64 A C 1.073 178.838 177.584 0.302 0.000 1.069 64 A CA 0.999 53.171 52.037 0.226 0.000 0.763 64 A CB 0.298 19.407 19.000 0.182 0.000 1.001 64 A HN 0.181 nan 8.150 nan 0.000 0.498 65 D N 0.325 120.869 120.400 0.240 0.000 2.366 65 D HA 0.209 4.900 4.640 0.084 0.000 0.205 65 D C 0.192 176.705 176.300 0.354 0.000 1.022 65 D CA 0.917 55.062 54.000 0.241 0.000 0.868 65 D CB 0.403 41.283 40.800 0.133 0.000 0.953 65 D HN 0.569 nan 8.370 nan 0.000 0.514 66 I N 0.447 121.204 120.570 0.311 0.000 2.785 66 I HA 0.253 4.473 4.170 0.084 0.000 0.293 66 I C -1.753 174.305 176.117 -0.098 0.000 1.446 66 I CA -0.917 60.513 61.300 0.216 0.000 1.028 66 I CB 2.045 40.097 38.000 0.088 0.000 1.349 66 I HN -0.221 nan 8.210 nan 0.000 0.438 67 I N 4.225 124.610 120.570 -0.308 0.000 2.910 67 I HA 0.602 4.822 4.170 0.084 0.000 0.310 67 I C -1.749 174.178 176.117 -0.317 0.000 1.043 67 I CA -0.974 60.044 61.300 -0.469 0.000 1.053 67 I CB 2.070 39.576 38.000 -0.823 0.000 1.242 67 I HN 0.637 nan 8.210 nan 0.000 0.452 68 L N 2.804 123.858 121.223 -0.282 0.000 2.295 68 L HA 0.822 5.212 4.340 0.084 0.000 0.285 68 L C -0.009 176.762 176.870 -0.164 0.000 1.035 68 L CA -0.040 54.684 54.840 -0.192 0.000 0.806 68 L CB 1.257 43.226 42.059 -0.151 0.000 1.214 68 L HN 0.919 nan 8.230 nan 0.000 0.426 69 G N 1.669 110.401 108.800 -0.113 0.000 2.453 69 G HA2 0.526 4.537 3.960 0.084 0.000 0.323 69 G HA3 0.526 4.537 3.960 0.084 0.000 0.323 69 G C -1.003 173.888 174.900 -0.014 0.000 1.198 69 G CA -0.315 44.740 45.100 -0.074 0.000 0.959 69 G HN 0.809 nan 8.290 nan 0.000 0.482 70 N N -0.003 118.713 118.700 0.026 0.000 2.422 70 N HA 0.448 5.238 4.740 0.084 0.000 0.266 70 N C 1.044 176.640 175.510 0.143 0.000 1.007 70 N CA -0.019 53.095 53.050 0.107 0.000 0.941 70 N CB 1.124 39.706 38.487 0.159 0.000 1.115 70 N HN 0.438 nan 8.380 nan 0.000 0.492 71 T N 0.155 114.795 114.554 0.144 0.000 2.812 71 T HA -0.109 4.291 4.350 0.084 0.000 0.264 71 T C 1.623 176.414 174.700 0.152 0.000 1.042 71 T CA 1.402 63.577 62.100 0.126 0.000 1.140 71 T CB -0.460 68.480 68.868 0.121 0.000 0.870 71 T HN 0.697 nan 8.240 nan 0.000 0.445 72 Y N 1.574 121.915 120.300 0.068 0.000 2.097 72 Y HA -0.245 4.355 4.550 0.083 0.000 0.282 72 Y C 2.572 178.468 175.900 -0.007 0.000 1.152 72 Y CA 1.625 59.728 58.100 0.006 0.000 1.136 72 Y CB -0.420 37.994 38.460 -0.078 0.000 0.975 72 Y HN 0.372 nan 8.280 nan 0.000 0.498 73 H N -0.384 118.764 119.070 0.129 0.000 2.357 73 H HA -0.107 4.500 4.556 0.086 0.000 0.301 73 H C 2.314 177.627 175.328 -0.026 0.000 1.082 73 H CA 1.898 57.964 56.048 0.031 0.000 1.342 73 H CB -0.249 29.576 29.762 0.106 0.000 1.389 73 H HN 0.375 nan 8.280 nan 0.000 0.511 74 L N 1.024 122.320 121.223 0.121 0.000 2.201 74 L HA -0.157 4.233 4.340 0.084 0.000 0.212 74 L C 2.827 179.685 176.870 -0.019 0.000 1.105 74 L CA 0.710 55.577 54.840 0.045 0.000 0.775 74 L CB -0.313 41.766 42.059 0.032 0.000 0.913 74 L HN 0.305 nan 8.230 nan 0.000 0.440 75 M N -1.511 118.067 119.600 -0.036 0.000 2.319 75 M HA -0.120 4.410 4.480 0.084 0.000 0.265 75 M C 1.850 178.097 176.300 -0.088 0.000 1.068 75 M CA 1.782 57.046 55.300 -0.060 0.000 1.118 75 M CB -0.346 32.231 32.600 -0.039 0.000 1.395 75 M HN 0.132 nan 8.290 nan 0.000 0.435 76 L N 0.618 121.767 121.223 -0.123 0.000 2.102 76 L HA 0.159 4.549 4.340 0.084 0.000 0.202 76 L C 1.610 178.442 176.870 -0.065 0.000 1.076 76 L CA 0.831 55.600 54.840 -0.119 0.000 0.761 76 L CB -0.450 41.500 42.059 -0.182 0.000 0.921 76 L HN 0.453 nan 8.230 nan 0.000 0.444 77 R N 0.547 121.029 120.500 -0.030 0.000 2.502 77 R HA 0.427 4.817 4.340 0.084 0.000 0.298 77 R C -2.581 173.736 176.300 0.027 0.000 1.018 77 R CA -1.430 54.673 56.100 0.006 0.000 0.899 77 R CB -0.341 29.979 30.300 0.033 0.000 1.181 77 R HN -0.087 nan 8.270 nan 0.000 0.444 78 P HA 0.226 nan 4.420 nan 0.000 0.257 78 P C 0.290 177.540 177.300 -0.083 0.000 1.325 78 P CA 0.617 63.696 63.100 -0.034 0.000 0.850 78 P CB 0.506 32.173 31.700 -0.056 0.000 1.324 79 G N 0.082 108.830 108.800 -0.087 0.000 3.067 79 G HA2 0.055 4.066 3.960 0.084 0.000 0.686 79 G HA3 0.055 4.066 3.960 0.084 0.000 0.686 79 G C 0.674 175.502 174.900 -0.119 0.000 1.119 79 G CA -0.462 44.581 45.100 -0.095 0.000 0.790 79 G HN 0.179 nan 8.290 nan 0.000 0.605 80 A N 1.033 123.796 122.820 -0.096 0.000 1.929 80 A HA 0.133 4.504 4.320 0.084 0.000 0.216 80 A C 2.052 179.569 177.584 -0.111 0.000 1.176 80 A CA 2.124 54.101 52.037 -0.100 0.000 0.628 80 A CB -0.222 18.738 19.000 -0.066 0.000 0.816 80 A HN 0.743 nan 8.150 nan 0.000 0.444 81 E N -0.428 119.715 120.200 -0.094 0.000 2.107 81 E HA -0.177 4.223 4.350 0.084 0.000 0.191 81 E C 2.219 178.757 176.600 -0.104 0.000 0.982 81 E CA 1.028 57.375 56.400 -0.089 0.000 0.809 81 E CB -0.220 29.439 29.700 -0.069 0.000 0.756 81 E HN 0.678 nan 8.360 nan 0.000 0.459 82 R N 0.913 121.342 120.500 -0.118 0.000 2.081 82 R HA -0.103 4.288 4.340 0.084 0.000 0.235 82 R C 2.347 178.523 176.300 -0.208 0.000 1.131 82 R CA 1.156 57.174 56.100 -0.136 0.000 0.960 82 R CB -0.261 29.960 30.300 -0.132 0.000 0.856 82 R HN 0.084 nan 8.270 nan 0.000 0.436 83 I N 0.888 121.291 120.570 -0.278 0.000 2.315 83 I HA -0.198 4.023 4.170 0.084 0.000 0.248 83 I C 2.536 178.523 176.117 -0.217 0.000 1.117 83 I CA 1.138 62.203 61.300 -0.392 0.000 1.404 83 I CB -0.287 37.461 38.000 -0.420 0.000 1.071 83 I HN 0.350 nan 8.210 nan 0.000 0.419 84 A N 0.929 123.657 122.820 -0.154 0.000 1.902 84 A HA -0.277 4.093 4.320 0.084 0.000 0.217 84 A C 2.352 179.884 177.584 -0.086 0.000 1.181 84 A CA 2.052 54.022 52.037 -0.112 0.000 0.623 84 A CB -0.550 18.381 19.000 -0.115 0.000 0.818 84 A HN 0.409 nan 8.150 nan 0.000 0.443 85 K N -0.896 119.452 120.400 -0.086 0.000 2.147 85 K HA -0.093 4.277 4.320 0.084 0.000 0.205 85 K C 1.066 177.642 176.600 -0.040 0.000 1.049 85 K CA 1.198 57.450 56.287 -0.058 0.000 0.936 85 K CB -0.187 32.280 32.500 -0.055 0.000 0.722 85 K HN 0.279 nan 8.250 nan 0.000 0.446 86 L N 0.290 121.480 121.223 -0.054 0.000 2.599 86 L HA 0.186 4.576 4.340 0.084 0.000 0.230 86 L C 1.308 178.199 176.870 0.036 0.000 1.141 86 L CA 1.550 56.389 54.840 -0.001 0.000 0.877 86 L CB -0.146 41.904 42.059 -0.014 0.000 1.009 86 L HN 0.617 nan 8.230 nan 0.000 0.447 87 G N -1.796 107.008 108.800 0.007 0.000 2.184 87 G HA2 0.060 4.070 3.960 0.084 0.000 0.206 87 G HA3 0.060 4.070 3.960 0.084 0.000 0.206 87 G C 0.698 175.622 174.900 0.041 0.000 0.995 87 G CA -0.165 44.951 45.100 0.028 0.000 0.651 87 G HN 0.931 nan 8.290 nan 0.000 0.511 88 G N -1.729 107.082 108.800 0.017 0.000 2.612 88 G HA2 0.213 4.224 3.960 0.084 0.000 0.686 88 G HA3 0.213 4.224 3.960 0.084 0.000 0.686 88 G C 0.399 175.357 174.900 0.096 0.000 1.274 88 G CA 0.011 45.132 45.100 0.036 0.000 0.849 88 G HN 1.514 nan 8.290 nan 0.000 0.595 89 L N 0.212 121.480 121.223 0.076 0.000 2.093 89 L HA 0.131 4.521 4.340 0.084 0.000 0.208 89 L C 2.513 179.455 176.870 0.121 0.000 1.085 89 L CA 2.976 57.867 54.840 0.085 0.000 0.755 89 L CB -0.951 41.093 42.059 -0.025 0.000 0.904 89 L HN 0.755 nan 8.230 nan 0.000 0.435 90 H N -1.519 117.643 119.070 0.154 0.000 2.290 90 H HA -0.168 4.437 4.556 0.082 0.000 0.298 90 H C 2.558 177.977 175.328 0.152 0.000 1.087 90 H CA 2.109 58.259 56.048 0.170 0.000 1.291 90 H CB -0.524 29.308 29.762 0.116 0.000 1.369 90 H HN 0.392 nan 8.280 nan 0.000 0.492 91 S N -0.440 115.416 115.700 0.260 0.000 2.353 91 S HA -0.221 4.299 4.470 0.084 0.000 0.222 91 S C 2.042 176.759 174.600 0.194 0.000 1.035 91 S CA 1.387 59.697 58.200 0.183 0.000 1.025 91 S CB -0.553 62.736 63.200 0.149 0.000 0.902 91 S HN 0.374 nan 8.310 nan 0.000 0.440 92 F N 2.863 122.846 119.950 0.055 0.000 2.065 92 F HA -0.126 4.456 4.527 0.092 0.000 0.298 92 F C 2.139 177.963 175.800 0.041 0.000 1.112 92 F CA 2.299 60.320 58.000 0.035 0.000 1.212 92 F CB -0.477 38.535 39.000 0.020 0.000 0.975 92 F HN 0.401 nan 8.300 nan 0.000 0.476 93 M N -1.407 118.225 119.600 0.054 0.000 2.428 93 M HA 0.420 4.950 4.480 0.084 0.000 0.239 93 M C 1.245 177.568 176.300 0.038 0.000 1.121 93 M CA 0.862 56.129 55.300 -0.055 0.000 1.019 93 M CB 0.012 32.624 32.600 0.020 0.000 1.485 93 M HN 0.189 nan 8.290 nan 0.000 0.484 94 G N 1.839 110.696 108.800 0.095 0.000 2.246 94 G HA2 -0.249 3.761 3.960 0.084 0.000 0.273 94 G HA3 -0.249 3.761 3.960 0.084 0.000 0.273 94 G C -0.759 174.261 174.900 0.199 0.000 1.055 94 G CA 0.294 45.461 45.100 0.112 0.000 0.851 94 G HN 0.791 nan 8.290 nan 0.000 0.500 95 W N 1.696 123.025 121.300 0.049 0.000 2.411 95 W HA 0.519 5.219 4.660 0.067 0.000 0.317 95 W C -0.006 176.612 176.519 0.166 0.000 1.030 95 W CA -0.273 57.112 57.345 0.066 0.000 1.239 95 W CB 1.289 30.763 29.460 0.024 0.000 1.304 95 W HN 0.291 nan 8.180 nan 0.000 0.437 96 D N 3.772 123.977 120.400 -0.325 0.000 2.368 96 D HA 0.119 4.810 4.640 0.084 0.000 0.218 96 D C 0.313 176.440 176.300 -0.288 0.000 1.112 96 D CA 0.002 53.898 54.000 -0.173 0.000 0.834 96 D CB 0.307 41.008 40.800 -0.166 0.000 0.953 96 D HN 0.212 nan 8.370 nan 0.000 0.505 97 R N 0.171 120.297 120.500 -0.623 0.000 2.606 97 R HA 0.493 4.884 4.340 0.084 0.000 0.249 97 R C -2.469 174.022 176.300 0.319 0.000 1.127 97 R CA -2.084 53.834 56.100 -0.303 0.000 1.133 97 R CB 0.325 30.239 30.300 -0.642 0.000 1.243 97 R HN -0.061 nan 8.270 nan 0.000 0.558 98 P HA -0.025 nan 4.420 nan 0.000 0.266 98 P C -0.848 176.741 177.300 0.481 0.000 1.193 98 P CA 0.856 64.184 63.100 0.380 0.000 0.770 98 P CB 0.396 32.225 31.700 0.216 0.000 0.836 99 I N 2.691 123.452 120.570 0.318 0.000 2.466 99 I HA 0.340 4.560 4.170 0.084 0.000 0.289 99 I C -0.268 175.853 176.117 0.006 0.000 1.026 99 I CA -0.879 60.466 61.300 0.075 0.000 1.078 99 I CB 1.824 39.781 38.000 -0.072 0.000 1.249 99 I HN 0.168 nan 8.210 nan 0.000 0.429 100 L N 6.618 127.789 121.223 -0.087 0.000 2.275 100 L HA 0.567 4.957 4.340 0.084 0.000 0.288 100 L C 0.002 176.817 176.870 -0.092 0.000 1.046 100 L CA -0.007 54.750 54.840 -0.139 0.000 0.805 100 L CB 1.271 43.176 42.059 -0.256 0.000 1.193 100 L HN 0.708 nan 8.230 nan 0.000 0.426 101 T N -0.098 114.426 114.554 -0.051 0.000 2.797 101 T HA 0.461 4.862 4.350 0.084 0.000 0.279 101 T C -0.546 174.167 174.700 0.022 0.000 0.991 101 T CA -1.039 61.056 62.100 -0.008 0.000 0.979 101 T CB 1.183 70.062 68.868 0.019 0.000 0.943 101 T HN 0.596 nan 8.240 nan 0.000 0.444 102 D N 1.779 122.205 120.400 0.045 0.000 2.357 102 D HA 0.171 4.861 4.640 0.084 0.000 0.242 102 D C 1.275 177.633 176.300 0.098 0.000 1.153 102 D CA -0.627 53.414 54.000 0.070 0.000 0.918 102 D CB 0.644 41.483 40.800 0.065 0.000 1.181 102 D HN 0.510 nan 8.370 nan 0.000 0.435 103 S N -0.591 115.182 115.700 0.121 0.000 2.496 103 S HA 0.242 4.762 4.470 0.084 0.000 0.224 103 S C 1.748 176.522 174.600 0.290 0.000 0.996 103 S CA 0.342 58.667 58.200 0.209 0.000 0.927 103 S CB -0.358 62.993 63.200 0.252 0.000 0.774 103 S HN 1.189 nan 8.310 nan 0.000 0.524 104 G N 0.535 109.459 108.800 0.206 0.000 2.254 104 G HA2 -0.223 3.788 3.960 0.084 0.000 0.225 104 G HA3 -0.223 3.788 3.960 0.084 0.000 0.225 104 G C 1.100 176.077 174.900 0.128 0.000 1.003 104 G CA 0.137 45.373 45.100 0.227 0.000 0.622 104 G HN 0.934 nan 8.290 nan 0.000 0.507 105 G N 0.184 109.012 108.800 0.046 0.000 2.721 105 G HA2 0.034 4.044 3.960 0.084 0.000 0.218 105 G HA3 0.034 4.044 3.960 0.084 0.000 0.218 105 G C 1.882 176.675 174.900 -0.179 0.000 1.265 105 G CA 4.050 48.997 45.100 -0.254 0.000 0.796 105 G HN 1.765 nan 8.290 nan 0.000 0.620 106 Y N -0.584 119.626 120.300 -0.150 0.000 2.114 106 Y HA 0.011 4.612 4.550 0.084 0.000 0.282 106 Y C 3.233 179.012 175.900 -0.202 0.000 1.165 106 Y CA 2.982 60.997 58.100 -0.143 0.000 1.148 106 Y CB -1.358 37.040 38.460 -0.104 0.000 0.972 106 Y HN 0.626 nan 8.280 nan 0.000 0.504 107 Q N -0.743 118.901 119.800 -0.261 0.000 2.378 107 Q HA 0.133 4.523 4.340 0.084 0.000 0.205 107 Q C 2.403 177.859 176.000 -0.908 0.000 0.954 107 Q CA 1.279 56.786 55.803 -0.493 0.000 0.901 107 Q CB -0.776 27.703 28.738 -0.432 0.000 0.981 107 Q HN 0.758 nan 8.270 nan 0.000 0.483 108 V N -0.466 119.056 119.914 -0.653 0.000 2.488 108 V HA -0.168 4.002 4.120 0.084 0.000 0.246 108 V C 2.832 178.696 176.094 -0.382 0.000 1.046 108 V CA 2.280 64.171 62.300 -0.682 0.000 1.053 108 V CB -0.168 31.374 31.823 -0.469 0.000 0.679 108 V HN 0.821 nan 8.190 nan 0.000 0.458 109 M N -0.643 118.814 119.600 -0.239 0.000 2.101 109 M HA -0.016 4.515 4.480 0.084 0.000 0.259 109 M C 2.474 178.696 176.300 -0.130 0.000 1.083 109 M CA 2.897 58.120 55.300 -0.129 0.000 1.114 109 M CB -1.927 30.622 32.600 -0.086 0.000 1.281 109 M HN 0.547 nan 8.290 nan 0.000 0.422 110 S N 0.211 115.827 115.700 -0.141 0.000 2.500 110 S HA 0.342 4.862 4.470 0.084 0.000 0.239 110 S C 1.930 176.461 174.600 -0.115 0.000 0.989 110 S CA 2.531 60.667 58.200 -0.106 0.000 0.951 110 S CB -1.210 61.934 63.200 -0.094 0.000 0.759 110 S HN 1.731 nan 8.310 nan 0.000 0.523 111 L N -1.655 119.447 121.223 -0.202 0.000 2.638 111 L HA 0.823 5.213 4.340 0.084 0.000 0.232 111 L C 1.362 178.201 176.870 -0.052 0.000 1.099 111 L CA 1.073 55.816 54.840 -0.162 0.000 0.883 111 L CB -1.315 40.540 42.059 -0.340 0.000 1.136 111 L HN 0.696 nan 8.230 nan 0.000 0.492 117 Q N 0.376 120.265 119.800 0.149 0.000 2.392 117 Q HA 0.833 5.223 4.340 0.084 0.000 0.262 117 Q C 0.644 176.754 176.000 0.183 0.000 1.003 117 Q CA 0.233 56.151 55.803 0.190 0.000 0.888 117 Q CB 0.449 29.283 28.738 0.161 0.000 1.260 117 Q HN 2.426 nan 8.270 nan 0.000 0.435 118 S N -1.629 114.226 115.700 0.258 0.000 2.643 118 S HA 0.342 4.862 4.470 0.084 0.000 0.266 118 S C 0.501 175.321 174.600 0.367 0.000 1.130 118 S CA 0.051 58.390 58.200 0.231 0.000 0.817 118 S CB 0.899 64.199 63.200 0.166 0.000 1.107 118 S HN 0.748 nan 8.310 nan 0.000 0.471 119 E N 0.764 121.130 120.200 0.276 0.000 2.160 119 E HA -0.036 4.365 4.350 0.084 0.000 0.195 119 E C 2.142 179.037 176.600 0.493 0.000 0.991 119 E CA 2.474 59.082 56.400 0.347 0.000 0.810 119 E CB -0.572 29.245 29.700 0.195 0.000 0.742 119 E HN 0.777 nan 8.360 nan 0.000 0.466 120 E N -0.208 120.167 120.200 0.291 0.000 2.077 120 E HA 0.155 4.555 4.350 0.084 0.000 0.193 120 E C 1.279 177.920 176.600 0.069 0.000 0.989 120 E CA 1.486 57.983 56.400 0.162 0.000 0.800 120 E CB -0.534 29.219 29.700 0.087 0.000 0.746 120 E HN 0.469 nan 8.360 nan 0.000 0.452 121 G N -2.700 106.205 108.800 0.174 0.000 2.455 121 G HA2 0.517 4.527 3.960 0.084 0.000 0.223 121 G HA3 0.517 4.527 3.960 0.084 0.000 0.223 121 G C -0.977 174.057 174.900 0.223 0.000 1.226 121 G CA 0.258 45.340 45.100 -0.030 0.000 0.948 121 G HN 1.263 nan 8.290 nan 0.000 0.478 122 V N -0.249 119.770 119.914 0.176 0.000 2.487 122 V HA 0.971 5.142 4.120 0.084 0.000 0.298 122 V C 0.523 176.771 176.094 0.255 0.000 1.028 122 V CA 0.232 62.690 62.300 0.263 0.000 0.860 122 V CB 1.172 33.191 31.823 0.327 0.000 0.991 122 V HN 1.921 nan 8.190 nan 0.000 0.427 123 T N 2.870 117.563 114.554 0.232 0.000 2.867 123 T HA 0.918 5.319 4.350 0.084 0.000 0.282 123 T C -0.539 174.342 174.700 0.302 0.000 1.000 123 T CA -0.253 61.965 62.100 0.197 0.000 1.042 123 T CB 0.673 69.596 68.868 0.092 0.000 0.973 123 T HN 1.905 nan 8.240 nan 0.000 0.465 124 F N -0.874 119.106 119.950 0.050 0.000 2.779 124 F HA 0.832 5.409 4.527 0.084 0.000 0.316 124 F C -0.590 175.236 175.800 0.044 0.000 1.164 124 F CA -1.523 56.516 58.000 0.065 0.000 0.924 124 F CB 0.762 39.830 39.000 0.112 0.000 1.348 124 F HN 0.674 nan 8.300 nan 0.000 0.467 125 K N 1.110 121.631 120.400 0.201 0.000 2.323 125 K HA 0.755 5.126 4.320 0.084 0.000 0.259 125 K C -0.380 176.388 176.600 0.280 0.000 0.947 125 K CA -0.505 55.841 56.287 0.098 0.000 0.819 125 K CB 1.225 33.775 32.500 0.083 0.000 1.109 125 K HN 1.004 nan 8.250 nan 0.000 0.429 135 L N 3.634 124.882 121.223 0.042 0.000 2.584 135 L HA 0.661 5.051 4.340 0.084 0.000 0.272 135 L C 0.820 177.398 176.870 -0.488 0.000 1.195 135 L CA 1.120 55.859 54.840 -0.167 0.000 0.920 135 L CB 0.631 42.675 42.059 -0.025 0.000 1.173 135 L HN 0.903 nan 8.230 nan 0.000 0.489 136 S N 4.284 119.583 115.700 -0.669 0.000 2.671 136 S HA 0.670 5.191 4.470 0.084 0.000 0.299 136 S C -2.175 171.838 174.600 -0.977 0.000 1.116 136 S CA -1.311 56.406 58.200 -0.805 0.000 0.912 136 S CB 1.431 64.384 63.200 -0.412 0.000 1.130 136 S HN 0.364 nan 8.310 nan 0.000 0.501 137 P HA -0.116 nan 4.420 nan 0.000 0.216 137 P C 0.927 178.106 177.300 -0.202 0.000 1.153 137 P CA 1.455 64.369 63.100 -0.309 0.000 0.858 137 P CB -0.016 31.632 31.700 -0.087 0.000 0.789 138 E N -1.084 119.003 120.200 -0.188 0.000 2.072 138 E HA -0.179 4.221 4.350 0.084 0.000 0.191 138 E C 2.171 178.699 176.600 -0.121 0.000 0.985 138 E CA 1.004 57.340 56.400 -0.107 0.000 0.801 138 E CB -0.506 29.143 29.700 -0.086 0.000 0.750 138 E HN 0.011 nan 8.360 nan 0.000 0.452 139 R N 0.271 120.655 120.500 -0.194 0.000 2.093 139 R HA 0.070 4.460 4.340 0.084 0.000 0.224 139 R C 2.196 178.406 176.300 -0.150 0.000 1.101 139 R CA 1.493 57.497 56.100 -0.160 0.000 0.979 139 R CB -0.836 29.352 30.300 -0.187 0.000 0.877 139 R HN 0.117 nan 8.270 nan 0.000 0.441 140 S N -0.084 115.467 115.700 -0.248 0.000 2.348 140 S HA -0.070 4.451 4.470 0.084 0.000 0.221 140 S C 1.751 176.341 174.600 -0.017 0.000 1.033 140 S CA 1.344 59.450 58.200 -0.157 0.000 1.010 140 S CB -0.244 62.800 63.200 -0.260 0.000 0.891 140 S HN 0.292 nan 8.310 nan 0.000 0.442 141 I N 1.924 122.497 120.570 0.005 0.000 2.286 141 I HA -0.058 4.162 4.170 0.084 0.000 0.248 141 I C 2.496 178.652 176.117 0.065 0.000 1.115 141 I CA 1.318 62.664 61.300 0.077 0.000 1.392 141 I CB -1.582 36.477 38.000 0.099 0.000 1.065 141 I HN 0.418 nan 8.210 nan 0.000 0.418 142 E N 1.323 121.537 120.200 0.023 0.000 2.072 142 E HA -0.154 4.247 4.350 0.084 0.000 0.191 142 E C 2.235 178.880 176.600 0.075 0.000 0.985 142 E CA 1.330 57.764 56.400 0.057 0.000 0.801 142 E CB -0.351 29.355 29.700 0.011 0.000 0.750 142 E HN 0.482 nan 8.360 nan 0.000 0.452 143 I N 0.579 121.163 120.570 0.024 0.000 2.179 143 I HA -0.322 3.898 4.170 0.084 0.000 0.242 143 I C 2.543 178.679 176.117 0.032 0.000 1.088 143 I CA 1.538 62.845 61.300 0.011 0.000 1.357 143 I CB -0.361 37.636 38.000 -0.005 0.000 1.051 143 I HN 0.220 nan 8.210 nan 0.000 0.409 144 Q N -0.519 119.319 119.800 0.063 0.000 2.124 144 Q HA -0.285 4.106 4.340 0.084 0.000 0.202 144 Q C 2.142 178.201 176.000 0.098 0.000 0.977 144 Q CA 1.741 57.591 55.803 0.079 0.000 0.850 144 Q CB -0.383 28.419 28.738 0.106 0.000 0.901 144 Q HN 0.557 nan 8.270 nan 0.000 0.429 145 H N 1.054 120.121 119.070 -0.004 0.000 2.319 145 H HA -0.097 4.510 4.556 0.084 0.000 0.299 145 H C 1.802 177.116 175.328 -0.024 0.000 1.092 145 H CA 1.625 57.654 56.048 -0.032 0.000 1.302 145 H CB -0.269 29.457 29.762 -0.060 0.000 1.373 145 H HN 0.123 nan 8.280 nan 0.000 0.497 146 L N -0.291 120.871 121.223 -0.102 0.000 2.083 146 L HA -0.164 4.227 4.340 0.084 0.000 0.209 146 L C 2.495 179.293 176.870 -0.120 0.000 1.083 146 L CA 1.027 55.765 54.840 -0.171 0.000 0.752 146 L CB -0.363 41.640 42.059 -0.094 0.000 0.899 146 L HN 0.304 nan 8.230 nan 0.000 0.433 147 L N -0.360 120.828 121.223 -0.060 0.000 2.362 147 L HA -0.024 4.366 4.340 0.084 0.000 0.219 147 L C 1.447 178.318 176.870 0.002 0.000 1.134 147 L CA 0.725 55.541 54.840 -0.040 0.000 0.807 147 L CB -0.728 41.319 42.059 -0.021 0.000 0.927 147 L HN 0.534 nan 8.230 nan 0.000 0.447 148 G N 0.483 109.289 108.800 0.009 0.000 2.182 148 G HA2 -0.297 3.714 3.960 0.084 0.000 0.248 148 G HA3 -0.297 3.714 3.960 0.084 0.000 0.248 148 G C 0.368 175.378 174.900 0.184 0.000 1.042 148 G CA 0.402 45.549 45.100 0.079 0.000 0.775 148 G HN 0.400 nan 8.290 nan 0.000 0.501 149 S N -0.509 115.268 115.700 0.129 0.000 2.558 149 S HA 0.219 4.740 4.470 0.084 0.000 0.293 149 S C 1.356 176.059 174.600 0.171 0.000 1.292 149 S CA 0.847 59.127 58.200 0.133 0.000 1.063 149 S CB 0.520 63.768 63.200 0.081 0.000 0.831 149 S HN 0.310 nan 8.310 nan 0.000 0.499 150 D N 3.060 123.571 120.400 0.185 0.000 2.216 150 D HA 0.135 4.825 4.640 0.084 0.000 0.208 150 D C 0.258 176.625 176.300 0.112 0.000 0.960 150 D CA 0.973 55.073 54.000 0.166 0.000 0.861 150 D CB 0.187 41.101 40.800 0.189 0.000 0.985 150 D HN 0.536 nan 8.370 nan 0.000 0.493 151 I N 2.056 122.634 120.570 0.013 0.000 2.382 151 I HA 0.156 4.376 4.170 0.084 0.000 0.285 151 I C -0.561 175.479 176.117 -0.128 0.000 1.007 151 I CA -0.618 60.590 61.300 -0.153 0.000 1.142 151 I CB 2.508 40.257 38.000 -0.420 0.000 1.289 151 I HN -0.355 nan 8.210 nan 0.000 0.453 152 V N 6.762 126.656 119.914 -0.033 0.000 2.407 152 V HA 0.373 4.543 4.120 0.084 0.000 0.278 152 V C 0.437 176.519 176.094 -0.019 0.000 1.037 152 V CA -0.495 61.840 62.300 0.059 0.000 0.900 152 V CB 1.441 33.433 31.823 0.283 0.000 0.983 152 V HN 0.583 nan 8.190 nan 0.000 0.459 153 M N 3.686 123.295 119.600 0.015 0.000 2.277 153 M HA 0.514 5.044 4.480 0.084 0.000 0.350 153 M C 0.362 176.699 176.300 0.062 0.000 1.180 153 M CA -0.343 54.971 55.300 0.024 0.000 1.103 153 M CB 1.303 33.932 32.600 0.048 0.000 1.577 153 M HN 0.717 nan 8.290 nan 0.000 0.459 154 A N 2.875 125.701 122.820 0.009 0.000 2.425 154 A HA 0.273 4.643 4.320 0.084 0.000 0.242 154 A C -0.522 177.147 177.584 0.142 0.000 1.077 154 A CA -0.233 51.844 52.037 0.066 0.000 0.781 154 A CB -0.007 18.960 19.000 -0.056 0.000 1.020 154 A HN 0.747 nan 8.150 nan 0.000 0.494 155 F N 2.581 122.569 119.950 0.064 0.000 2.438 155 F HA 0.405 4.982 4.527 0.083 0.000 0.356 155 F C 0.350 176.288 175.800 0.229 0.000 1.099 155 F CA 0.139 58.183 58.000 0.073 0.000 1.185 155 F CB 0.560 39.534 39.000 -0.043 0.000 1.115 155 F HN 0.775 nan 8.300 nan 0.000 0.526 156 D N 3.352 123.537 120.400 -0.357 0.000 2.636 156 D HA 0.554 5.244 4.640 0.084 0.000 0.275 156 D C -1.347 174.828 176.300 -0.207 0.000 1.130 156 D CA -0.436 53.499 54.000 -0.108 0.000 1.031 156 D CB 1.262 42.007 40.800 -0.092 0.000 1.451 156 D HN 0.571 nan 8.370 nan 0.000 0.505 157 E N -1.147 118.994 120.200 -0.099 0.000 2.227 157 E HA 0.623 5.023 4.350 0.084 0.000 0.268 157 E C 0.916 177.456 176.600 -0.100 0.000 0.907 157 E CA -0.492 55.853 56.400 -0.091 0.000 0.786 157 E CB 0.211 29.814 29.700 -0.161 0.000 1.191 157 E HN 1.114 nan 8.360 nan 0.000 0.411 165 P HA -0.141 nan 4.420 nan 0.000 0.213 165 P C 2.014 179.101 177.300 -0.356 0.000 1.170 165 P CA 2.503 65.144 63.100 -0.764 0.000 0.898 165 P CB -0.187 31.099 31.700 -0.691 0.000 0.787 166 S N -0.544 115.027 115.700 -0.215 0.000 2.374 166 S HA -0.275 4.246 4.470 0.084 0.000 0.227 166 S C 2.270 176.810 174.600 -0.100 0.000 1.037 166 S CA 2.034 60.153 58.200 -0.135 0.000 1.024 166 S CB -1.456 61.689 63.200 -0.092 0.000 0.861 166 S HN 0.149 nan 8.310 nan 0.000 0.456 167 R N 1.058 121.512 120.500 -0.077 0.000 2.127 167 R HA 0.546 4.937 4.340 0.084 0.000 0.217 167 R C 2.708 178.991 176.300 -0.029 0.000 1.074 167 R CA 1.460 57.535 56.100 -0.041 0.000 0.991 167 R CB -1.722 28.569 30.300 -0.015 0.000 0.895 167 R HN 0.785 nan 8.270 nan 0.000 0.450 168 A N 0.974 123.787 122.820 -0.011 0.000 1.940 168 A HA 0.194 4.564 4.320 0.084 0.000 0.219 168 A C 2.747 180.332 177.584 0.002 0.000 1.176 168 A CA 1.852 53.926 52.037 0.062 0.000 0.631 168 A CB -0.705 18.448 19.000 0.254 0.000 0.814 168 A HN 0.883 nan 8.150 nan 0.000 0.446 169 A N -0.851 121.936 122.820 -0.055 0.000 1.968 169 A HA 0.238 4.609 4.320 0.084 0.000 0.217 169 A C 2.483 180.027 177.584 -0.067 0.000 1.169 169 A CA 1.953 53.955 52.037 -0.060 0.000 0.638 169 A CB -0.920 18.028 19.000 -0.086 0.000 0.812 169 A HN 0.793 nan 8.150 nan 0.000 0.446 170 S N -0.771 114.886 115.700 -0.073 0.000 2.395 170 S HA 0.002 4.523 4.470 0.084 0.000 0.225 170 S C 2.210 176.737 174.600 -0.121 0.000 1.027 170 S CA 1.629 59.776 58.200 -0.088 0.000 0.965 170 S CB -0.415 62.741 63.200 -0.074 0.000 0.812 170 S HN 0.401 nan 8.310 nan 0.000 0.482 171 S N 0.311 115.951 115.700 -0.101 0.000 2.345 171 S HA -0.035 4.486 4.470 0.084 0.000 0.219 171 S C 2.093 176.603 174.600 -0.149 0.000 1.031 171 S CA 1.308 59.428 58.200 -0.133 0.000 0.984 171 S CB -0.281 62.870 63.200 -0.082 0.000 0.874 171 S HN 0.613 nan 8.310 nan 0.000 0.451 172 M N 1.803 121.352 119.600 -0.086 0.000 2.149 172 M HA -0.148 4.383 4.480 0.084 0.000 0.261 172 M C 2.044 178.288 176.300 -0.092 0.000 1.064 172 M CA 2.413 57.672 55.300 -0.068 0.000 1.102 172 M CB -1.228 31.361 32.600 -0.018 0.000 1.369 172 M HN 0.469 nan 8.290 nan 0.000 0.408 173 E N 0.541 120.679 120.200 -0.103 0.000 2.107 173 E HA -0.232 4.169 4.350 0.084 0.000 0.191 173 E C 2.003 178.502 176.600 -0.167 0.000 0.982 173 E CA 1.597 57.936 56.400 -0.102 0.000 0.809 173 E CB -0.822 28.828 29.700 -0.085 0.000 0.756 173 E HN 0.724 nan 8.360 nan 0.000 0.459 174 R N 0.200 120.534 120.500 -0.278 0.000 2.073 174 R HA -0.097 4.293 4.340 0.084 0.000 0.234 174 R C 2.674 178.603 176.300 -0.619 0.000 1.134 174 R CA 1.818 57.603 56.100 -0.524 0.000 0.952 174 R CB -0.412 29.455 30.300 -0.720 0.000 0.850 174 R HN 0.370 nan 8.270 nan 0.000 0.433 175 S N 0.283 115.729 115.700 -0.424 0.000 2.383 175 S HA -0.142 4.378 4.470 0.084 0.000 0.229 175 S C 1.818 176.406 174.600 -0.021 0.000 1.030 175 S CA 1.465 59.557 58.200 -0.181 0.000 1.002 175 S CB -0.097 63.038 63.200 -0.109 0.000 0.829 175 S HN 0.312 nan 8.310 nan 0.000 0.467 176 M N 0.902 120.478 119.600 -0.041 0.000 2.254 176 M HA 0.047 4.577 4.480 0.084 0.000 0.265 176 M C 2.031 178.386 176.300 0.092 0.000 1.066 176 M CA 1.153 56.483 55.300 0.049 0.000 1.123 176 M CB -1.130 31.493 32.600 0.038 0.000 1.388 176 M HN 0.255 nan 8.290 nan 0.000 0.425 177 R N -0.902 119.615 120.500 0.028 0.000 2.081 177 R HA -0.189 4.202 4.340 0.084 0.000 0.235 177 R C 2.072 178.542 176.300 0.285 0.000 1.131 177 R CA 1.374 57.536 56.100 0.103 0.000 0.960 177 R CB -0.232 30.084 30.300 0.027 0.000 0.856 177 R HN 0.390 nan 8.270 nan 0.000 0.436 178 W N 0.282 121.642 121.300 0.101 0.000 2.402 178 W HA 0.072 4.782 4.660 0.084 0.000 0.286 178 W C 2.301 178.913 176.519 0.155 0.000 1.221 178 W CA 0.439 57.869 57.345 0.143 0.000 1.257 178 W CB -0.781 28.781 29.460 0.170 0.000 1.120 178 W HN 0.165 nan 8.180 nan 0.000 0.551 179 A N 0.161 123.194 122.820 0.356 0.000 1.930 179 A HA -0.186 4.184 4.320 0.084 0.000 0.217 179 A C 2.068 179.881 177.584 0.381 0.000 1.175 179 A CA 1.999 54.235 52.037 0.332 0.000 0.627 179 A CB -0.512 18.649 19.000 0.268 0.000 0.815 179 A HN 0.023 nan 8.150 nan 0.000 0.443 180 K N 0.411 120.980 120.400 0.282 0.000 2.025 180 K HA -0.040 4.330 4.320 0.084 0.000 0.207 180 K C 2.051 178.754 176.600 0.172 0.000 1.049 180 K CA 1.514 57.914 56.287 0.188 0.000 0.933 180 K CB -0.464 32.120 32.500 0.140 0.000 0.714 180 K HN 0.475 nan 8.250 nan 0.000 0.438 181 R N -0.088 120.536 120.500 0.207 0.000 2.091 181 R HA -0.059 4.331 4.340 0.084 0.000 0.238 181 R C 2.439 178.831 176.300 0.154 0.000 1.136 181 R CA 1.730 57.929 56.100 0.165 0.000 0.959 181 R CB -0.363 30.044 30.300 0.179 0.000 0.856 181 R HN 0.132 nan 8.270 nan 0.000 0.437 182 S N 0.442 116.265 115.700 0.206 0.000 2.359 182 S HA -0.194 4.326 4.470 0.084 0.000 0.224 182 S C 1.797 176.523 174.600 0.209 0.000 1.035 182 S CA 1.478 59.802 58.200 0.207 0.000 1.018 182 S CB -0.279 63.067 63.200 0.244 0.000 0.876 182 S HN 0.204 nan 8.310 nan 0.000 0.448 183 R N 2.220 122.845 120.500 0.209 0.000 2.112 183 R HA -0.147 4.244 4.340 0.084 0.000 0.242 183 R C 1.403 177.762 176.300 0.099 0.000 1.137 183 R CA 2.268 58.419 56.100 0.086 0.000 0.944 183 R CB -1.272 28.990 30.300 -0.064 0.000 0.857 183 R HN 0.319 nan 8.270 nan 0.000 0.435 184 D N -0.043 120.409 120.400 0.086 0.000 2.144 184 D HA -0.051 4.639 4.640 0.084 0.000 0.200 184 D C 1.753 178.101 176.300 0.080 0.000 0.978 184 D CA 1.616 55.657 54.000 0.069 0.000 0.833 184 D CB -0.481 40.349 40.800 0.050 0.000 0.961 184 D HN 0.398 nan 8.370 nan 0.000 0.470 185 A N 0.647 123.521 122.820 0.091 0.000 1.908 185 A HA -0.185 4.185 4.320 0.084 0.000 0.218 185 A C 2.077 179.707 177.584 0.076 0.000 1.181 185 A CA 1.041 53.114 52.037 0.060 0.000 0.627 185 A CB -0.963 18.067 19.000 0.051 0.000 0.818 185 A HN 0.240 nan 8.150 nan 0.000 0.445 186 F N 1.232 121.169 119.950 -0.020 0.000 2.113 186 F HA -0.142 4.435 4.527 0.083 0.000 0.297 186 F C 1.627 177.396 175.800 -0.052 0.000 1.103 186 F CA 2.012 59.991 58.000 -0.035 0.000 1.248 186 F CB -0.198 38.810 39.000 0.013 0.000 0.999 186 F HN 0.225 nan 8.300 nan 0.000 0.475 187 D N -0.490 120.074 120.400 0.273 0.000 2.264 187 D HA -0.109 4.581 4.640 0.084 0.000 0.208 187 D C 2.299 178.611 176.300 0.020 0.000 0.966 187 D CA 1.120 55.212 54.000 0.154 0.000 0.864 187 D CB -0.215 40.654 40.800 0.115 0.000 0.933 187 D HN 0.240 nan 8.370 nan 0.000 0.499 188 S N -0.220 115.476 115.700 -0.008 0.000 2.522 188 S HA 0.032 4.552 4.470 0.084 0.000 0.227 188 S C 0.963 175.498 174.600 -0.107 0.000 0.986 188 S CA 0.118 58.291 58.200 -0.045 0.000 0.929 188 S CB 0.366 63.544 63.200 -0.035 0.000 0.769 188 S HN 0.101 nan 8.310 nan 0.000 0.529 189 R N 1.238 121.623 120.500 -0.191 0.000 2.247 189 R HA 0.360 4.750 4.340 0.084 0.000 0.329 189 R C 1.197 177.343 176.300 -0.256 0.000 1.014 189 R CA -0.039 55.880 56.100 -0.302 0.000 0.907 189 R CB 0.493 30.437 30.300 -0.593 0.000 1.146 189 R HN 0.192 nan 8.270 nan 0.000 0.499 190 K N 2.030 122.344 120.400 -0.143 0.000 2.032 190 K HA -0.199 4.171 4.320 0.084 0.000 0.209 190 K C 2.028 178.572 176.600 -0.095 0.000 1.048 190 K CA 2.115 58.346 56.287 -0.093 0.000 0.927 190 K CB -1.097 31.375 32.500 -0.047 0.000 0.712 190 K HN 0.718 nan 8.250 nan 0.000 0.441 191 E N 0.626 120.787 120.200 -0.065 0.000 2.171 191 E HA -0.286 4.114 4.350 0.084 0.000 0.197 191 E C 2.042 178.613 176.600 -0.048 0.000 0.997 191 E CA 1.765 58.160 56.400 -0.008 0.000 0.810 191 E CB -0.562 29.194 29.700 0.093 0.000 0.738 191 E HN 0.846 nan 8.360 nan 0.000 0.467 192 Q N -1.261 118.423 119.800 -0.193 0.000 2.033 192 Q HA 0.144 4.534 4.340 0.084 0.000 0.196 192 Q C 2.604 178.296 176.000 -0.513 0.000 0.970 192 Q CA 1.028 56.589 55.803 -0.404 0.000 0.828 192 Q CB -0.177 28.111 28.738 -0.749 0.000 0.895 192 Q HN 0.560 nan 8.270 nan 0.000 0.440 193 A N 1.056 123.607 122.820 -0.449 0.000 1.917 193 A HA -0.264 4.107 4.320 0.084 0.000 0.219 193 A C 1.660 179.278 177.584 0.056 0.000 1.182 193 A CA 2.009 53.998 52.037 -0.080 0.000 0.633 193 A CB -0.512 18.486 19.000 -0.004 0.000 0.819 193 A HN 0.526 nan 8.150 nan 0.000 0.448 194 E N -0.919 119.282 120.200 0.002 0.000 2.318 194 E HA 0.011 4.411 4.350 0.084 0.000 0.193 194 E C 0.978 177.615 176.600 0.061 0.000 0.998 194 E CA 0.657 57.082 56.400 0.043 0.000 0.859 194 E CB 0.037 29.750 29.700 0.022 0.000 0.812 194 E HN 0.629 nan 8.360 nan 0.000 0.492 195 N N -0.237 118.492 118.700 0.048 0.000 2.257 195 N HA 0.167 4.957 4.740 0.084 0.000 0.200 195 N C 0.000 175.577 175.510 0.112 0.000 1.163 195 N CA 0.135 53.224 53.050 0.066 0.000 0.891 195 N CB 1.310 39.816 38.487 0.033 0.000 1.067 195 N HN -0.024 nan 8.380 nan 0.000 0.497 196 A N 0.626 123.531 122.820 0.143 0.000 2.347 196 A HA 0.893 5.263 4.320 0.084 0.000 0.301 196 A C -0.933 176.892 177.584 0.402 0.000 1.163 196 A CA -0.456 51.729 52.037 0.246 0.000 0.860 196 A CB 1.382 20.515 19.000 0.222 0.000 1.367 196 A HN 0.084 nan 8.150 nan 0.000 0.461 197 A N -0.365 122.641 122.820 0.310 0.000 2.413 197 A HA 0.739 5.109 4.320 0.084 0.000 0.307 197 A C -1.242 176.259 177.584 -0.137 0.000 1.087 197 A CA -0.450 51.594 52.037 0.012 0.000 0.750 197 A CB 1.228 20.056 19.000 -0.285 0.000 1.296 197 A HN 0.913 nan 8.150 nan 0.000 0.423 198 L N 1.819 122.806 121.223 -0.393 0.000 2.356 198 L HA 0.620 5.010 4.340 0.084 0.000 0.277 198 L C -1.741 175.168 176.870 0.064 0.000 0.996 198 L CA -0.451 54.164 54.840 -0.374 0.000 0.822 198 L CB 1.412 42.925 42.059 -0.911 0.000 1.256 198 L HN 0.677 nan 8.230 nan 0.000 0.413 199 F N 1.586 121.353 119.950 -0.305 0.000 2.443 199 F HA 0.574 5.152 4.527 0.085 0.000 0.335 199 F C 0.924 176.323 175.800 -0.669 0.000 1.104 199 F CA -1.255 56.504 58.000 -0.402 0.000 1.013 199 F CB 1.942 40.810 39.000 -0.221 0.000 1.136 199 F HN 0.379 nan 8.300 nan 0.000 0.470 200 G N 2.988 111.215 108.800 -0.955 0.000 2.420 200 G HA2 0.602 4.613 3.960 0.084 0.000 0.284 200 G HA3 0.602 4.613 3.960 0.084 0.000 0.284 200 G C -0.905 173.734 174.900 -0.435 0.000 1.177 200 G CA -0.476 43.890 45.100 -1.223 0.000 0.841 200 G HN 0.526 nan 8.290 nan 0.000 0.527 201 I N 0.857 121.256 120.570 -0.285 0.000 2.389 201 I HA 0.233 4.454 4.170 0.084 0.000 0.288 201 I C 0.192 176.262 176.117 -0.078 0.000 0.999 201 I CA -0.530 60.690 61.300 -0.133 0.000 1.129 201 I CB 2.060 39.992 38.000 -0.115 0.000 1.288 201 I HN 0.412 nan 8.210 nan 0.000 0.444 202 Q N 6.258 126.032 119.800 -0.043 0.000 2.267 202 Q HA 0.317 4.707 4.340 0.084 0.000 0.255 202 Q C -0.950 175.031 176.000 -0.032 0.000 0.923 202 Q CA -0.376 55.416 55.803 -0.018 0.000 0.925 202 Q CB 1.251 29.985 28.738 -0.007 0.000 1.195 202 Q HN 0.549 nan 8.270 nan 0.000 0.417 203 Q N 1.290 121.080 119.800 -0.016 0.000 3.274 203 Q HA 0.548 4.938 4.340 0.084 0.000 0.303 203 Q C 0.111 176.127 176.000 0.028 0.000 1.005 203 Q CA -0.038 55.757 55.803 -0.012 0.000 0.831 203 Q CB 1.488 30.209 28.738 -0.030 0.000 1.538 203 Q HN 0.956 nan 8.270 nan 0.000 0.481 204 G N -0.303 108.529 108.800 0.054 0.000 2.205 204 G HA2 -0.191 3.819 3.960 0.084 0.000 0.180 204 G HA3 -0.191 3.819 3.960 0.084 0.000 0.180 204 G C 0.335 175.347 174.900 0.187 0.000 1.004 204 G CA 0.810 45.990 45.100 0.132 0.000 0.670 204 G HN 0.740 nan 8.290 nan 0.000 0.496 205 S N -2.370 113.373 115.700 0.071 0.000 3.330 205 S HA -0.314 4.206 4.470 0.084 0.000 0.630 205 S C 1.674 176.165 174.600 -0.181 0.000 2.776 205 S CA 2.879 61.050 58.200 -0.049 0.000 3.494 205 S CB -1.209 61.995 63.200 0.007 0.000 0.291 205 S HN 2.038 nan 8.310 nan 0.000 1.451 206 V N 0.362 119.952 119.914 -0.541 0.000 3.499 206 V HA 0.514 4.685 4.120 0.084 0.000 0.308 206 V C 0.084 175.964 176.094 -0.358 0.000 1.319 206 V CA 0.395 62.466 62.300 -0.381 0.000 1.194 206 V CB -1.108 30.500 31.823 -0.357 0.000 1.072 206 V HN 0.467 nan 8.190 nan 0.000 0.426 207 F N 0.600 120.624 119.950 0.123 0.000 2.405 207 F HA 0.516 5.094 4.527 0.084 0.000 0.355 207 F C 1.530 177.312 175.800 -0.030 0.000 1.121 207 F CA -0.754 57.264 58.000 0.028 0.000 1.112 207 F CB 1.440 40.432 39.000 -0.014 0.000 1.126 207 F HN 0.105 nan 8.300 nan 0.000 0.481 208 E N 2.748 122.814 120.200 -0.223 0.000 2.118 208 E HA -0.261 4.140 4.350 0.084 0.000 0.195 208 E C 1.837 178.336 176.600 -0.168 0.000 0.992 208 E CA 1.798 57.840 56.400 -0.595 0.000 0.804 208 E CB 0.082 29.039 29.700 -1.238 0.000 0.741 208 E HN 0.775 nan 8.360 nan 0.000 0.458 209 N N 0.668 119.320 118.700 -0.079 0.000 2.106 209 N HA -0.185 4.605 4.740 0.084 0.000 0.188 209 N C 1.876 177.389 175.510 0.005 0.000 1.029 209 N CA 0.993 54.018 53.050 -0.042 0.000 0.848 209 N CB -0.531 37.929 38.487 -0.046 0.000 1.007 209 N HN 0.165 nan 8.380 nan 0.000 0.423 210 L N 1.287 122.544 121.223 0.056 0.000 2.046 210 L HA 0.025 4.416 4.340 0.084 0.000 0.208 210 L C 2.702 179.619 176.870 0.078 0.000 1.077 210 L CA 1.197 56.078 54.840 0.068 0.000 0.747 210 L CB -0.976 41.159 42.059 0.126 0.000 0.896 210 L HN 0.126 nan 8.230 nan 0.000 0.432 211 R N -0.535 120.037 120.500 0.119 0.000 2.103 211 R HA -0.223 4.167 4.340 0.084 0.000 0.242 211 R C 2.209 178.553 176.300 0.074 0.000 1.142 211 R CA 1.409 57.582 56.100 0.123 0.000 0.960 211 R CB -0.608 29.840 30.300 0.246 0.000 0.858 211 R HN 0.410 nan 8.270 nan 0.000 0.439 212 Q N 0.877 120.708 119.800 0.052 0.000 2.050 212 Q HA -0.160 4.230 4.340 0.084 0.000 0.202 212 Q C 2.067 178.074 176.000 0.012 0.000 0.980 212 Q CA 1.840 57.655 55.803 0.021 0.000 0.840 212 Q CB -0.253 28.483 28.738 -0.003 0.000 0.898 212 Q HN 0.349 nan 8.270 nan 0.000 0.424 213 Q N -0.779 119.028 119.800 0.012 0.000 2.045 213 Q HA -0.228 4.163 4.340 0.084 0.000 0.206 213 Q C 2.174 178.185 176.000 0.019 0.000 0.991 213 Q CA 1.979 57.788 55.803 0.009 0.000 0.851 213 Q CB -0.457 28.283 28.738 0.004 0.000 0.911 213 Q HN 0.455 nan 8.270 nan 0.000 0.418 214 S N -0.715 115.000 115.700 0.025 0.000 2.368 214 S HA -0.162 4.358 4.470 0.084 0.000 0.225 214 S C 1.892 176.516 174.600 0.040 0.000 1.030 214 S CA 1.194 59.414 58.200 0.032 0.000 0.999 214 S CB -0.308 62.910 63.200 0.029 0.000 0.844 214 S HN 0.519 nan 8.310 nan 0.000 0.459 215 A N 1.477 124.307 122.820 0.017 0.000 1.902 215 A HA -0.116 4.254 4.320 0.084 0.000 0.217 215 A C 1.885 179.467 177.584 -0.004 0.000 1.181 215 A CA 1.925 53.952 52.037 -0.017 0.000 0.623 215 A CB -0.942 18.021 19.000 -0.061 0.000 0.818 215 A HN 0.559 nan 8.150 nan 0.000 0.443 216 D N 0.182 120.585 120.400 0.004 0.000 2.123 216 D HA -0.095 4.595 4.640 0.084 0.000 0.196 216 D C 2.231 178.556 176.300 0.043 0.000 0.992 216 D CA 1.662 55.669 54.000 0.012 0.000 0.833 216 D CB -0.479 40.326 40.800 0.008 0.000 0.954 216 D HN 0.435 nan 8.370 nan 0.000 0.455 217 A N 0.492 123.347 122.820 0.058 0.000 1.898 217 A HA -0.124 4.246 4.320 0.084 0.000 0.216 217 A C 2.131 179.811 177.584 0.159 0.000 1.181 217 A CA 0.840 52.929 52.037 0.087 0.000 0.620 217 A CB -0.601 18.445 19.000 0.077 0.000 0.819 217 A HN 0.125 nan 8.150 nan 0.000 0.442 218 L N -0.287 121.064 121.223 0.213 0.000 2.017 218 L HA -0.136 4.255 4.340 0.084 0.000 0.208 218 L C 2.960 180.105 176.870 0.458 0.000 1.073 218 L CA 1.987 57.086 54.840 0.431 0.000 0.745 218 L CB -1.141 41.170 42.059 0.421 0.000 0.894 218 L HN 0.408 nan 8.230 nan 0.000 0.432 219 A N -0.728 122.228 122.820 0.227 0.000 1.930 219 A HA -0.160 4.211 4.320 0.084 0.000 0.217 219 A C 2.335 179.984 177.584 0.108 0.000 1.175 219 A CA 1.814 53.935 52.037 0.140 0.000 0.627 219 A CB -0.806 18.181 19.000 -0.022 0.000 0.815 219 A HN 0.462 nan 8.150 nan 0.000 0.443 220 E N 0.026 120.274 120.200 0.080 0.000 2.204 220 E HA -0.035 4.365 4.350 0.084 0.000 0.194 220 E C 1.751 178.356 176.600 0.008 0.000 0.989 220 E CA 1.269 57.693 56.400 0.039 0.000 0.824 220 E CB -0.772 28.949 29.700 0.035 0.000 0.756 220 E HN 0.735 nan 8.360 nan 0.000 0.477 221 I N -0.574 120.002 120.570 0.010 0.000 2.333 221 I HA 0.240 4.461 4.170 0.084 0.000 0.246 221 I C 1.459 177.391 176.117 -0.309 0.000 1.106 221 I CA 0.891 62.103 61.300 -0.146 0.000 1.411 221 I CB -0.112 37.782 38.000 -0.178 0.000 1.082 221 I HN 0.457 nan 8.210 nan 0.000 0.420 222 G N 1.206 109.867 108.800 -0.232 0.000 3.307 222 G HA2 -0.180 3.831 3.960 0.084 0.000 0.686 222 G HA3 -0.180 3.831 3.960 0.084 0.000 0.686 222 G C -0.839 173.719 174.900 -0.570 0.000 0.983 222 G CA -0.810 44.178 45.100 -0.188 0.000 0.804 222 G HN 0.071 nan 8.290 nan 0.000 0.531 223 F N 0.496 120.363 119.950 -0.138 0.000 2.629 223 F HA 0.527 5.105 4.527 0.084 0.000 0.316 223 F C 1.052 176.583 175.800 -0.448 0.000 1.081 223 F CA -0.975 56.777 58.000 -0.415 0.000 0.954 223 F CB 1.525 40.110 39.000 -0.691 0.000 1.337 223 F HN 0.350 nan 8.300 nan 0.000 0.474 224 D N 0.375 120.601 120.400 -0.291 0.000 2.234 224 D HA 0.162 4.853 4.640 0.084 0.000 0.205 224 D C 0.657 176.593 176.300 -0.607 0.000 0.962 224 D CA 0.951 54.685 54.000 -0.444 0.000 0.855 224 D CB 0.359 40.651 40.800 -0.847 0.000 0.951 224 D HN 0.585 nan 8.370 nan 0.000 0.500 225 G N -0.797 107.338 108.800 -1.108 0.000 2.692 225 G HA2 0.490 4.500 3.960 0.084 0.000 0.291 225 G HA3 0.490 4.500 3.960 0.084 0.000 0.291 225 G C -1.996 172.012 174.900 -1.486 0.000 1.423 225 G CA -0.693 43.354 45.100 -1.756 0.000 0.843 225 G HN -0.072 nan 8.290 nan 0.000 0.486 226 Y N 0.213 120.153 120.300 -0.600 0.000 2.326 226 Y HA 0.648 5.249 4.550 0.084 0.000 0.329 226 Y C 0.594 176.424 175.900 -0.118 0.000 0.973 226 Y CA -0.627 57.320 58.100 -0.254 0.000 1.162 226 Y CB 2.197 40.594 38.460 -0.106 0.000 1.147 226 Y HN 0.800 nan 8.280 nan 0.000 0.456 227 A N 2.310 125.152 122.820 0.036 0.000 2.293 227 A HA 0.724 5.095 4.320 0.084 0.000 0.302 227 A C -0.804 176.740 177.584 -0.066 0.000 1.119 227 A CA -0.654 51.376 52.037 -0.012 0.000 0.823 227 A CB 0.667 19.604 19.000 -0.105 0.000 1.097 227 A HN 0.535 nan 8.150 nan 0.000 0.491 228 V N 2.470 122.310 119.914 -0.123 0.000 2.304 228 V HA 0.495 4.665 4.120 0.084 0.000 0.269 228 V C 0.994 177.001 176.094 -0.145 0.000 1.036 228 V CA 0.127 62.359 62.300 -0.113 0.000 0.840 228 V CB 0.496 32.258 31.823 -0.101 0.000 1.036 228 V HN 1.090 nan 8.190 nan 0.000 0.466 229 G N 2.547 111.274 108.800 -0.122 0.000 2.502 229 G HA2 0.540 4.551 3.960 0.084 0.000 0.305 229 G HA3 0.540 4.551 3.960 0.084 0.000 0.305 229 G C 0.893 175.742 174.900 -0.086 0.000 1.190 229 G CA 0.067 45.094 45.100 -0.121 0.000 0.933 229 G HN 1.512 nan 8.290 nan 0.000 0.503 230 G N -1.358 107.394 108.800 -0.079 0.000 2.148 230 G HA2 -0.235 3.776 3.960 0.084 0.000 0.254 230 G HA3 -0.235 3.776 3.960 0.084 0.000 0.254 230 G C 0.721 175.587 174.900 -0.058 0.000 0.981 230 G CA 0.607 45.670 45.100 -0.061 0.000 0.670 230 G HN 0.737 nan 8.290 nan 0.000 0.528 231 L N -0.242 120.946 121.223 -0.057 0.000 2.858 231 L HA 0.539 4.929 4.340 0.084 0.000 0.251 231 L C 1.646 178.501 176.870 -0.026 0.000 1.149 231 L CA 0.526 55.339 54.840 -0.044 0.000 0.955 231 L CB 0.706 42.741 42.059 -0.039 0.000 1.289 231 L HN 0.361 nan 8.230 nan 0.000 0.542 232 A N 0.076 122.880 122.820 -0.026 0.000 3.094 232 A HA 0.469 4.840 4.320 0.084 0.000 0.288 232 A C 0.605 178.181 177.584 -0.014 0.000 1.519 232 A CA 0.131 52.164 52.037 -0.007 0.000 1.227 232 A CB 0.217 19.217 19.000 -0.000 0.000 1.175 232 A HN 0.086 nan 8.150 nan 0.000 0.568 233 V N -0.079 119.824 119.914 -0.018 0.000 3.392 233 V HA 0.380 4.550 4.120 0.084 0.000 0.285 233 V C 1.407 177.488 176.094 -0.020 0.000 1.582 233 V CA 0.887 63.173 62.300 -0.023 0.000 1.034 233 V CB 0.496 32.299 31.823 -0.034 0.000 0.846 233 V HN 1.403 nan 8.190 nan 0.000 0.431 234 G N 1.273 110.062 108.800 -0.018 0.000 2.184 234 G HA2 -0.203 3.807 3.960 0.084 0.000 0.206 234 G HA3 -0.203 3.807 3.960 0.084 0.000 0.206 234 G C 0.810 175.694 174.900 -0.028 0.000 0.995 234 G CA 0.420 45.510 45.100 -0.017 0.000 0.651 234 G HN 0.577 nan 8.290 nan 0.000 0.511 235 E N 1.260 121.436 120.200 -0.039 0.000 2.338 235 E HA 0.304 4.704 4.350 0.084 0.000 0.197 235 E C 1.277 177.842 176.600 -0.059 0.000 1.007 235 E CA 1.362 57.732 56.400 -0.049 0.000 0.849 235 E CB -0.292 29.372 29.700 -0.060 0.000 0.774 235 E HN 2.077 nan 8.360 nan 0.000 0.506 236 G N 1.443 110.204 108.800 -0.066 0.000 2.705 236 G HA2 -0.301 3.710 3.960 0.084 0.000 0.686 236 G HA3 -0.301 3.710 3.960 0.084 0.000 0.686 236 G C 0.056 174.864 174.900 -0.154 0.000 1.285 236 G CA 0.083 45.129 45.100 -0.090 0.000 0.800 236 G HN 0.224 nan 8.290 nan 0.000 0.611 237 Q N -0.171 119.490 119.800 -0.233 0.000 2.050 237 Q HA -0.147 4.243 4.340 0.084 0.000 0.202 237 Q C 2.137 177.810 176.000 -0.546 0.000 0.980 237 Q CA 2.212 57.716 55.803 -0.498 0.000 0.840 237 Q CB -0.125 28.307 28.738 -0.510 0.000 0.898 237 Q HN 0.687 nan 8.270 nan 0.000 0.424 238 D N 0.246 120.483 120.400 -0.271 0.000 2.116 238 D HA -0.220 4.471 4.640 0.084 0.000 0.193 238 D C 1.741 178.010 176.300 -0.053 0.000 0.998 238 D CA 1.732 55.669 54.000 -0.104 0.000 0.836 238 D CB -0.197 40.575 40.800 -0.048 0.000 0.951 238 D HN 0.346 nan 8.370 nan 0.000 0.449 239 E N 0.008 120.162 120.200 -0.076 0.000 2.107 239 E HA -0.080 4.320 4.350 0.084 0.000 0.191 239 E C 2.064 178.630 176.600 -0.057 0.000 0.982 239 E CA 0.543 56.914 56.400 -0.048 0.000 0.809 239 E CB -0.220 29.447 29.700 -0.055 0.000 0.756 239 E HN 0.245 nan 8.360 nan 0.000 0.459 240 M N -0.562 118.982 119.600 -0.094 0.000 2.086 240 M HA -0.145 4.386 4.480 0.084 0.000 0.261 240 M C 1.214 177.557 176.300 0.072 0.000 1.067 240 M CA 1.482 56.751 55.300 -0.053 0.000 1.116 240 M CB -0.148 32.406 32.600 -0.077 0.000 1.348 240 M HN 0.139 nan 8.290 nan 0.000 0.407 241 F N 0.942 120.871 119.950 -0.035 0.000 2.171 241 F HA -0.150 4.427 4.527 0.083 0.000 0.300 241 F C 3.156 178.900 175.800 -0.093 0.000 1.090 241 F CA 1.832 59.810 58.000 -0.036 0.000 1.293 241 F CB -1.892 37.113 39.000 0.008 0.000 1.013 241 F HN 0.285 nan 8.300 nan 0.000 0.486 242 R N 0.327 120.886 120.500 0.098 0.000 2.081 242 R HA -0.067 4.323 4.340 0.084 0.000 0.235 242 R C 2.316 178.457 176.300 -0.266 0.000 1.131 242 R CA 1.742 57.840 56.100 -0.003 0.000 0.960 242 R CB -1.737 28.592 30.300 0.049 0.000 0.856 242 R HN 0.239 nan 8.270 nan 0.000 0.436 243 V N 1.101 120.820 119.914 -0.327 0.000 2.358 243 V HA -0.152 4.019 4.120 0.084 0.000 0.246 243 V C 2.622 178.252 176.094 -0.774 0.000 1.047 243 V CA 1.704 63.555 62.300 -0.748 0.000 1.035 243 V CB -0.462 31.161 31.823 -0.334 0.000 0.658 243 V HN 0.495 nan 8.190 nan 0.000 0.452 244 L N -0.233 120.796 121.223 -0.324 0.000 2.083 244 L HA -0.190 4.200 4.340 0.084 0.000 0.209 244 L C 2.406 179.124 176.870 -0.252 0.000 1.083 244 L CA 1.409 56.116 54.840 -0.222 0.000 0.752 244 L CB -0.833 41.202 42.059 -0.039 0.000 0.899 244 L HN 0.333 nan 8.230 nan 0.000 0.433 245 D N 0.494 120.752 120.400 -0.236 0.000 2.149 245 D HA -0.233 4.457 4.640 0.084 0.000 0.194 245 D C 1.834 178.078 176.300 -0.092 0.000 1.001 245 D CA 1.902 55.824 54.000 -0.130 0.000 0.849 245 D CB -0.143 40.627 40.800 -0.049 0.000 0.939 245 D HN 0.524 nan 8.370 nan 0.000 0.449 246 F N -1.127 118.825 119.950 0.003 0.000 2.717 246 F HA 0.398 4.976 4.527 0.085 0.000 0.295 246 F C 2.175 177.958 175.800 -0.028 0.000 1.117 246 F CA -0.259 57.736 58.000 -0.009 0.000 1.361 246 F CB -0.391 38.608 39.000 -0.002 0.000 1.112 246 F HN -0.266 nan 8.300 nan 0.000 0.594 247 S N 1.196 116.825 115.700 -0.118 0.000 2.348 247 S HA -0.066 4.454 4.470 0.084 0.000 0.219 247 S C 2.174 176.721 174.600 -0.087 0.000 1.033 247 S CA 1.339 59.524 58.200 -0.026 0.000 0.974 247 S CB -0.476 62.631 63.200 -0.154 0.000 0.868 247 S HN 0.238 nan 8.310 nan 0.000 0.459 248 V N 2.854 122.679 119.914 -0.148 0.000 2.343 248 V HA -0.082 4.088 4.120 0.084 0.000 0.247 248 V C -0.978 174.979 176.094 -0.227 0.000 1.051 248 V CA 1.507 63.662 62.300 -0.241 0.000 1.036 248 V CB -1.961 29.739 31.823 -0.204 0.000 0.654 248 V HN 0.336 nan 8.190 nan 0.000 0.451 249 P HA -0.106 nan 4.420 nan 0.000 0.225 249 P C 1.725 178.990 177.300 -0.058 0.000 1.148 249 P CA 1.320 64.390 63.100 -0.051 0.000 0.779 249 P CB -0.140 31.563 31.700 0.005 0.000 0.780 250 M N -1.753 117.807 119.600 -0.066 0.000 2.319 250 M HA -0.037 4.494 4.480 0.084 0.000 0.265 250 M C 0.732 176.948 176.300 -0.140 0.000 1.068 250 M CA 0.937 56.197 55.300 -0.066 0.000 1.118 250 M CB -0.479 32.105 32.600 -0.025 0.000 1.395 250 M HN -0.098 nan 8.290 nan 0.000 0.435 251 L N 0.472 121.558 121.223 -0.228 0.000 2.418 251 L HA 0.268 4.659 4.340 0.084 0.000 0.265 251 L C -2.062 174.680 176.870 -0.213 0.000 1.143 251 L CA -2.266 52.372 54.840 -0.336 0.000 0.809 251 L CB -0.377 41.420 42.059 -0.438 0.000 1.124 251 L HN -0.234 nan 8.230 nan 0.000 0.456 252 P HA -0.072 nan 4.420 nan 0.000 0.260 252 P C -0.024 177.373 177.300 0.162 0.000 1.185 252 P CA 0.371 63.425 63.100 -0.078 0.000 0.763 252 P CB 0.468 32.090 31.700 -0.129 0.000 0.776 253 D N 3.075 123.562 120.400 0.145 0.000 2.144 253 D HA -0.206 4.484 4.640 0.084 0.000 0.199 253 D C 1.074 177.473 176.300 0.165 0.000 0.984 253 D CA 1.341 55.458 54.000 0.196 0.000 0.834 253 D CB -0.011 40.858 40.800 0.117 0.000 0.955 253 D HN 0.395 nan 8.370 nan 0.000 0.465 254 D N -0.744 119.748 120.400 0.153 0.000 2.336 254 D HA -0.035 4.656 4.640 0.084 0.000 0.229 254 D C -0.037 176.454 176.300 0.319 0.000 1.061 254 D CA 0.330 54.440 54.000 0.183 0.000 0.875 254 D CB 0.011 40.890 40.800 0.131 0.000 0.904 254 D HN 0.072 nan 8.370 nan 0.000 0.525 255 K N 0.568 121.113 120.400 0.241 0.000 2.340 255 K HA 0.481 4.851 4.320 0.084 0.000 0.244 255 K C -2.831 173.571 176.600 -0.329 0.000 0.973 255 K CA -2.341 54.027 56.287 0.135 0.000 0.828 255 K CB 1.350 33.990 32.500 0.234 0.000 1.226 255 K HN -0.102 nan 8.250 nan 0.000 0.437 256 P HA 0.129 nan 4.420 nan 0.000 0.271 256 P C -0.854 176.212 177.300 -0.389 0.000 1.218 256 P CA 0.044 62.585 63.100 -0.931 0.000 0.780 256 P CB 0.350 31.530 31.700 -0.867 0.000 0.901 257 H N 1.660 120.631 119.070 -0.165 0.000 2.587 257 H HA 0.291 4.897 4.556 0.084 0.000 0.325 257 H C -0.957 174.358 175.328 -0.021 0.000 1.012 257 H CA -0.350 55.659 56.048 -0.065 0.000 1.213 257 H CB 0.495 30.231 29.762 -0.044 0.000 1.431 257 H HN 0.394 nan 8.280 nan 0.000 0.492 258 Y N 4.211 124.505 120.300 -0.010 0.000 2.328 258 Y HA 0.320 4.921 4.550 0.085 0.000 0.333 258 Y C -1.379 174.464 175.900 -0.096 0.000 0.958 258 Y CA -1.631 56.434 58.100 -0.059 0.000 1.167 258 Y CB 0.829 39.356 38.460 0.112 0.000 1.151 258 Y HN 0.476 nan 8.280 nan 0.000 0.470 259 L N 7.746 128.870 121.223 -0.164 0.000 2.268 259 L HA 0.431 4.821 4.340 0.084 0.000 0.289 259 L C -0.622 176.097 176.870 -0.251 0.000 1.064 259 L CA -0.251 54.455 54.840 -0.222 0.000 0.824 259 L CB 0.184 42.170 42.059 -0.120 0.000 1.202 259 L HN 0.699 nan 8.230 nan 0.000 0.433 260 M N 5.076 124.404 119.600 -0.453 0.000 2.219 260 M HA 0.273 4.803 4.480 0.084 0.000 0.353 260 M C 1.349 177.597 176.300 -0.088 0.000 1.304 260 M CA 0.649 55.700 55.300 -0.416 0.000 1.115 260 M CB 0.480 32.812 32.600 -0.447 0.000 1.664 260 M HN 0.874 nan 8.290 nan 0.000 0.459 261 G N 2.483 111.302 108.800 0.031 0.000 2.143 261 G HA2 -0.178 3.833 3.960 0.084 0.000 0.248 261 G HA3 -0.178 3.833 3.960 0.084 0.000 0.248 261 G C -0.283 174.705 174.900 0.148 0.000 0.991 261 G CA -0.180 44.968 45.100 0.078 0.000 0.689 261 G HN 0.578 nan 8.290 nan 0.000 0.522 262 V N -0.290 119.770 119.914 0.245 0.000 2.555 262 V HA 0.963 5.133 4.120 0.084 0.000 0.302 262 V C 0.766 177.130 176.094 0.451 0.000 1.038 262 V CA 0.536 63.026 62.300 0.316 0.000 0.887 262 V CB 1.544 33.571 31.823 0.339 0.000 0.991 262 V HN 1.395 nan 8.190 nan 0.000 0.434 263 G N 3.788 112.791 108.800 0.338 0.000 2.435 263 G HA2 0.269 4.279 3.960 0.084 0.000 0.228 263 G HA3 0.269 4.279 3.960 0.084 0.000 0.228 263 G C -1.218 173.782 174.900 0.166 0.000 1.198 263 G CA -0.889 44.345 45.100 0.224 0.000 0.948 263 G HN 0.524 nan 8.290 nan 0.000 0.487 264 K N 0.991 121.465 120.400 0.124 0.000 2.276 264 K HA 0.267 4.637 4.320 0.084 0.000 0.259 264 K C -1.661 174.858 176.600 -0.135 0.000 1.001 264 K CA -1.094 55.242 56.287 0.082 0.000 0.927 264 K CB 1.269 33.893 32.500 0.206 0.000 0.969 264 K HN 0.011 nan 8.250 nan 0.000 0.490 265 P HA -0.249 nan 4.420 nan 0.000 0.216 265 P C 0.535 177.635 177.300 -0.333 0.000 1.153 265 P CA 1.513 64.281 63.100 -0.552 0.000 0.858 265 P CB 0.081 31.450 31.700 -0.552 0.000 0.789 266 D N -1.281 119.087 120.400 -0.053 0.000 2.224 266 D HA -0.157 4.533 4.640 0.084 0.000 0.205 266 D C 1.195 177.650 176.300 0.258 0.000 0.965 266 D CA 0.957 55.079 54.000 0.203 0.000 0.852 266 D CB -0.956 40.096 40.800 0.419 0.000 0.947 266 D HN 0.143 nan 8.370 nan 0.000 0.494 267 D N 1.059 121.575 120.400 0.192 0.000 2.117 267 D HA -0.062 4.628 4.640 0.084 0.000 0.197 267 D C 2.406 178.843 176.300 0.228 0.000 0.987 267 D CA 0.494 54.659 54.000 0.275 0.000 0.829 267 D CB -0.073 40.831 40.800 0.172 0.000 0.961 267 D HN 0.341 nan 8.370 nan 0.000 0.460 268 I N 0.609 121.118 120.570 -0.102 0.000 2.142 268 I HA -0.232 3.988 4.170 0.084 0.000 0.240 268 I C 2.484 178.492 176.117 -0.183 0.000 1.078 268 I CA 0.633 61.639 61.300 -0.489 0.000 1.343 268 I CB -0.215 37.292 38.000 -0.822 0.000 1.046 268 I HN -0.122 nan 8.210 nan 0.000 0.405 269 V N 1.121 120.957 119.914 -0.130 0.000 2.287 269 V HA -0.266 3.904 4.120 0.084 0.000 0.248 269 V C 2.583 178.754 176.094 0.127 0.000 1.053 269 V CA 2.323 64.641 62.300 0.030 0.000 1.027 269 V CB -1.562 30.185 31.823 -0.125 0.000 0.646 269 V HN 0.601 nan 8.190 nan 0.000 0.447 270 G N -0.768 108.076 108.800 0.074 0.000 2.432 270 G HA2 -0.148 3.862 3.960 0.084 0.000 0.219 270 G HA3 -0.148 3.862 3.960 0.084 0.000 0.219 270 G C 1.711 176.438 174.900 -0.288 0.000 1.135 270 G CA 1.011 45.937 45.100 -0.290 0.000 0.767 270 G HN 0.628 nan 8.290 nan 0.000 0.550 271 A N 0.151 123.040 122.820 0.115 0.000 1.929 271 A HA 0.164 4.535 4.320 0.084 0.000 0.216 271 A C 2.559 180.310 177.584 0.277 0.000 1.176 271 A CA 1.542 53.736 52.037 0.263 0.000 0.628 271 A CB -0.475 18.880 19.000 0.592 0.000 0.816 271 A HN 0.223 nan 8.150 nan 0.000 0.444 272 V N 0.392 120.529 119.914 0.370 0.000 2.407 272 V HA -0.269 3.901 4.120 0.084 0.000 0.248 272 V C 2.264 178.507 176.094 0.248 0.000 1.055 272 V CA 2.198 64.669 62.300 0.285 0.000 1.049 272 V CB -0.910 31.030 31.823 0.195 0.000 0.662 272 V HN 0.629 nan 8.190 nan 0.000 0.455 273 E N -0.054 120.343 120.200 0.329 0.000 2.265 273 E HA -0.177 4.224 4.350 0.084 0.000 0.196 273 E C 1.925 178.594 176.600 0.114 0.000 0.996 273 E CA 0.794 57.372 56.400 0.297 0.000 0.832 273 E CB -0.087 29.673 29.700 0.099 0.000 0.756 273 E HN 0.570 nan 8.360 nan 0.000 0.491 274 R N -0.864 119.667 120.500 0.051 0.000 2.427 274 R HA 0.166 4.556 4.340 0.084 0.000 0.262 274 R C 0.721 177.052 176.300 0.052 0.000 0.943 274 R CA 0.428 56.538 56.100 0.016 0.000 1.081 274 R CB 1.061 31.329 30.300 -0.053 0.000 1.166 274 R HN 0.174 nan 8.270 nan 0.000 0.534 275 G N 0.683 109.545 108.800 0.103 0.000 2.163 275 G HA2 -0.177 3.834 3.960 0.084 0.000 0.213 275 G HA3 -0.177 3.834 3.960 0.084 0.000 0.213 275 G C 0.012 175.036 174.900 0.206 0.000 0.991 275 G CA -0.678 44.515 45.100 0.154 0.000 0.653 275 G HN 0.104 nan 8.290 nan 0.000 0.518 276 I N 1.636 122.280 120.570 0.123 0.000 2.428 276 I HA 0.316 4.537 4.170 0.084 0.000 0.289 276 I C 0.396 176.507 176.117 -0.010 0.000 1.019 276 I CA -0.240 61.072 61.300 0.020 0.000 1.351 276 I CB 1.247 39.155 38.000 -0.154 0.000 1.412 276 I HN 0.033 nan 8.210 nan 0.000 0.513 277 D N 5.184 125.550 120.400 -0.056 0.000 2.423 277 D HA 0.208 4.898 4.640 0.084 0.000 0.208 277 D C 0.300 176.577 176.300 -0.039 0.000 1.068 277 D CA 0.705 54.694 54.000 -0.017 0.000 0.860 277 D CB 1.076 41.846 40.800 -0.052 0.000 0.992 277 D HN 0.414 nan 8.370 nan 0.000 0.504 278 M N 0.058 119.539 119.600 -0.199 0.000 2.484 278 M HA 0.442 4.973 4.480 0.084 0.000 0.289 278 M C -1.593 174.570 176.300 -0.227 0.000 1.206 278 M CA -0.574 54.663 55.300 -0.106 0.000 0.892 278 M CB 3.051 35.581 32.600 -0.116 0.000 1.712 278 M HN -0.308 nan 8.290 nan 0.000 0.462 279 F N 0.440 120.508 119.950 0.197 0.000 2.619 279 F HA 0.543 5.120 4.527 0.083 0.000 0.308 279 F C -0.833 174.991 175.800 0.039 0.000 1.097 279 F CA -0.802 57.357 58.000 0.265 0.000 0.953 279 F CB 1.917 41.130 39.000 0.355 0.000 1.287 279 F HN 0.541 nan 8.300 nan 0.000 0.446 280 D N 0.708 121.278 120.400 0.284 0.000 2.645 280 D HA 0.588 5.278 4.640 0.084 0.000 0.228 280 D C -1.627 174.751 176.300 0.130 0.000 1.148 280 D CA -0.439 53.516 54.000 -0.076 0.000 0.860 280 D CB 2.165 42.952 40.800 -0.021 0.000 1.548 280 D HN 0.667 nan 8.370 nan 0.000 0.460 281 C N 1.539 120.904 119.300 0.110 0.000 3.113 281 C HA 0.291 4.802 4.460 0.084 0.000 0.376 281 C C 1.013 176.087 174.990 0.139 0.000 1.077 281 C CA -0.396 58.752 59.018 0.217 0.000 1.253 281 C CB 0.909 28.871 27.740 0.370 0.000 1.637 281 C HN 0.604 nan 8.230 nan 0.000 0.535 282 V N 4.681 124.637 119.914 0.071 0.000 3.573 282 V HA 0.073 4.244 4.120 0.084 0.000 0.270 282 V C 1.673 177.785 176.094 0.030 0.000 1.221 282 V CA 1.200 63.517 62.300 0.029 0.000 1.163 282 V CB -0.821 31.008 31.823 0.009 0.000 0.847 282 V HN 0.879 nan 8.190 nan 0.000 0.468 283 L N 1.156 122.410 121.223 0.051 0.000 1.990 283 L HA -0.060 4.330 4.340 0.084 0.000 0.213 283 L C 0.381 177.280 176.870 0.049 0.000 1.072 283 L CA 2.796 57.683 54.840 0.079 0.000 0.755 283 L CB -1.294 40.842 42.059 0.127 0.000 0.889 283 L HN 0.373 nan 8.230 nan 0.000 0.432 284 P HA -0.114 nan 4.420 nan 0.000 0.218 284 P C 1.418 178.704 177.300 -0.024 0.000 1.149 284 P CA 2.014 64.994 63.100 -0.200 0.000 0.817 284 P CB -0.189 31.044 31.700 -0.778 0.000 0.785 285 T N -1.846 112.683 114.554 -0.040 0.000 2.781 285 T HA -0.013 4.388 4.350 0.084 0.000 0.252 285 T C 2.138 176.838 174.700 -0.000 0.000 1.039 285 T CA 0.552 62.642 62.100 -0.016 0.000 1.147 285 T CB -0.812 68.039 68.868 -0.029 0.000 0.865 285 T HN -0.024 nan 8.240 nan 0.000 0.423 286 R N 0.934 121.437 120.500 0.006 0.000 2.083 286 R HA -0.051 4.339 4.340 0.084 0.000 0.237 286 R C 2.788 179.097 176.300 0.015 0.000 1.137 286 R CA 1.683 57.787 56.100 0.008 0.000 0.951 286 R CB -0.690 29.620 30.300 0.016 0.000 0.851 286 R HN 0.360 nan 8.270 nan 0.000 0.434 287 S N -0.784 114.945 115.700 0.048 0.000 2.368 287 S HA -0.085 4.436 4.470 0.084 0.000 0.225 287 S C 1.778 176.373 174.600 -0.009 0.000 1.030 287 S CA 1.277 59.499 58.200 0.037 0.000 0.999 287 S CB -0.410 62.859 63.200 0.114 0.000 0.844 287 S HN 0.686 nan 8.310 nan 0.000 0.459 288 G N 1.574 110.387 108.800 0.020 0.000 2.421 288 G HA2 -0.210 3.800 3.960 0.084 0.000 0.216 288 G HA3 -0.210 3.800 3.960 0.084 0.000 0.216 288 G C 1.449 176.326 174.900 -0.038 0.000 1.171 288 G CA 0.436 45.533 45.100 -0.005 0.000 0.775 288 G HN 0.457 nan 8.290 nan 0.000 0.543 289 R N 0.259 120.739 120.500 -0.033 0.000 2.159 289 R HA -0.034 4.356 4.340 0.084 0.000 0.237 289 R C 1.560 177.826 176.300 -0.057 0.000 1.131 289 R CA 1.116 57.188 56.100 -0.048 0.000 0.982 289 R CB -0.186 30.090 30.300 -0.039 0.000 0.868 289 R HN 0.253 nan 8.270 nan 0.000 0.453 290 N N -0.645 118.026 118.700 -0.049 0.000 2.398 290 N HA 0.032 4.822 4.740 0.084 0.000 0.188 290 N C 0.908 176.376 175.510 -0.070 0.000 1.122 290 N CA 0.963 53.981 53.050 -0.053 0.000 0.866 290 N CB 1.243 39.708 38.487 -0.037 0.000 0.970 290 N HN 0.446 nan 8.380 nan 0.000 0.462 291 G N 0.445 109.194 108.800 -0.086 0.000 2.179 291 G HA2 -0.244 3.766 3.960 0.084 0.000 0.220 291 G HA3 -0.244 3.766 3.960 0.084 0.000 0.220 291 G C -0.048 174.773 174.900 -0.133 0.000 0.990 291 G CA -0.255 44.783 45.100 -0.103 0.000 0.646 291 G HN 0.430 nan 8.290 nan 0.000 0.517 292 Q N 0.644 120.352 119.800 -0.154 0.000 2.331 292 Q HA 0.694 5.084 4.340 0.084 0.000 0.257 292 Q C -0.002 175.795 176.000 -0.339 0.000 0.957 292 Q CA 0.088 55.736 55.803 -0.258 0.000 0.923 292 Q CB 1.028 29.593 28.738 -0.288 0.000 1.212 292 Q HN 0.795 nan 8.270 nan 0.000 0.443 293 A N 4.398 126.998 122.820 -0.366 0.000 2.304 293 A HA 0.581 4.951 4.320 0.084 0.000 0.323 293 A C -1.189 176.124 177.584 -0.453 0.000 1.195 293 A CA -0.574 51.290 52.037 -0.288 0.000 0.826 293 A CB 0.433 19.294 19.000 -0.232 0.000 1.184 293 A HN 0.743 nan 8.150 nan 0.000 0.496 294 F N 1.784 121.618 119.950 -0.192 0.000 2.412 294 F HA 0.494 5.069 4.527 0.081 0.000 0.348 294 F C 1.364 176.657 175.800 -0.844 0.000 1.102 294 F CA 0.654 58.339 58.000 -0.526 0.000 1.196 294 F CB 1.687 40.275 39.000 -0.687 0.000 1.144 294 F HN 0.656 nan 8.300 nan 0.000 0.541 295 T N -1.735 112.489 114.554 -0.549 0.000 2.887 295 T HA 0.261 4.661 4.350 0.084 0.000 0.292 295 T C 0.231 174.876 174.700 -0.091 0.000 1.087 295 T CA -0.908 60.952 62.100 -0.401 0.000 1.009 295 T CB 0.838 69.635 68.868 -0.119 0.000 1.203 295 T HN 0.614 nan 8.240 nan 0.000 0.518 296 W N 0.265 121.795 121.300 0.383 0.000 2.525 296 W HA 0.102 4.812 4.660 0.083 0.000 0.259 296 W C 1.125 177.776 176.519 0.219 0.000 1.253 296 W CA 0.100 57.725 57.345 0.466 0.000 1.262 296 W CB 0.128 29.807 29.460 0.366 0.000 1.122 296 W HN 0.664 nan 8.180 nan 0.000 0.607 297 D N -0.268 120.278 120.400 0.243 0.000 2.358 297 D HA 0.260 4.951 4.640 0.084 0.000 0.224 297 D C 1.060 177.227 176.300 -0.221 0.000 1.123 297 D CA 0.880 54.893 54.000 0.022 0.000 0.833 297 D CB 0.115 40.940 40.800 0.040 0.000 0.946 297 D HN 0.118 nan 8.370 nan 0.000 0.505 298 G N 2.419 110.935 108.800 -0.474 0.000 2.612 298 G HA2 -0.148 3.862 3.960 0.084 0.000 0.686 298 G HA3 -0.148 3.862 3.960 0.084 0.000 0.686 298 G C -3.014 171.622 174.900 -0.439 0.000 1.274 298 G CA -1.172 43.389 45.100 -0.898 0.000 0.849 298 G HN -0.132 nan 8.290 nan 0.000 0.595 299 P HA 0.483 nan 4.420 nan 0.000 0.271 299 P C 0.186 177.328 177.300 -0.263 0.000 1.216 299 P CA 0.079 62.956 63.100 -0.371 0.000 0.776 299 P CB 0.778 32.246 31.700 -0.386 0.000 0.881 300 I N -0.999 119.408 120.570 -0.272 0.000 2.846 300 I HA 0.576 4.796 4.170 0.084 0.000 0.307 300 I C -0.458 175.554 176.117 -0.176 0.000 1.053 300 I CA -1.139 60.068 61.300 -0.154 0.000 1.050 300 I CB 2.297 40.191 38.000 -0.177 0.000 1.239 300 I HN 0.075 nan 8.210 nan 0.000 0.439 301 N N 3.625 122.310 118.700 -0.024 0.000 2.501 301 N HA 0.239 5.029 4.740 0.084 0.000 0.245 301 N C 0.258 175.798 175.510 0.049 0.000 0.974 301 N CA -0.414 52.620 53.050 -0.026 0.000 0.941 301 N CB 1.610 40.106 38.487 0.015 0.000 1.122 301 N HN 0.876 nan 8.380 nan 0.000 0.507 302 I N 4.391 124.890 120.570 -0.119 0.000 2.567 302 I HA -0.101 4.119 4.170 0.084 0.000 0.257 302 I C 1.864 178.110 176.117 0.216 0.000 1.184 302 I CA 1.192 62.404 61.300 -0.148 0.000 1.451 302 I CB 0.109 37.990 38.000 -0.198 0.000 1.089 302 I HN 0.489 nan 8.210 nan 0.000 0.441 303 R N 0.330 120.903 120.500 0.122 0.000 2.235 303 R HA -0.052 4.338 4.340 0.084 0.000 0.213 303 R C 1.008 177.477 176.300 0.281 0.000 1.059 303 R CA 0.050 56.192 56.100 0.071 0.000 0.997 303 R CB -0.766 29.514 30.300 -0.035 0.000 0.884 303 R HN 0.402 nan 8.270 nan 0.000 0.462 304 N N 1.195 120.114 118.700 0.365 0.000 2.407 304 N HA -0.071 4.719 4.740 0.084 0.000 0.250 304 N C 0.728 176.378 175.510 0.233 0.000 1.236 304 N CA 0.391 53.587 53.050 0.243 0.000 0.879 304 N CB 1.086 39.660 38.487 0.145 0.000 1.088 304 N HN 0.104 nan 8.380 nan 0.000 0.450 305 A N 4.708 127.588 122.820 0.100 0.000 2.070 305 A HA -0.179 4.191 4.320 0.084 0.000 0.220 305 A C 1.989 179.457 177.584 -0.194 0.000 1.159 305 A CA 1.219 53.273 52.037 0.028 0.000 0.656 305 A CB -0.347 18.665 19.000 0.019 0.000 0.800 305 A HN 0.902 nan 8.150 nan 0.000 0.453 306 R N -1.727 118.573 120.500 -0.333 0.000 2.241 306 R HA -0.066 4.325 4.340 0.084 0.000 0.224 306 R C 0.601 176.540 176.300 -0.601 0.000 1.101 306 R CA 1.512 57.309 56.100 -0.505 0.000 0.995 306 R CB -0.538 29.361 30.300 -0.668 0.000 0.870 306 R HN 0.420 nan 8.270 nan 0.000 0.463 307 F N 1.606 121.422 119.950 -0.222 0.000 2.727 307 F HA 0.176 4.756 4.527 0.088 0.000 0.302 307 F C 2.211 177.747 175.800 -0.440 0.000 1.097 307 F CA 0.166 58.013 58.000 -0.254 0.000 1.330 307 F CB 0.375 39.289 39.000 -0.144 0.000 1.084 307 F HN 0.094 nan 8.300 nan 0.000 0.578 308 S N -0.025 115.361 115.700 -0.523 0.000 2.419 308 S HA -0.167 4.354 4.470 0.084 0.000 0.235 308 S C 1.128 175.655 174.600 -0.121 0.000 1.019 308 S CA 1.422 59.329 58.200 -0.487 0.000 0.982 308 S CB -0.332 62.709 63.200 -0.265 0.000 0.789 308 S HN 0.557 nan 8.310 nan 0.000 0.490 309 E N 0.379 120.534 120.200 -0.075 0.000 2.810 309 E HA 0.190 4.590 4.350 0.084 0.000 0.214 309 E C -1.103 175.505 176.600 0.013 0.000 0.980 309 E CA -0.275 56.117 56.400 -0.013 0.000 1.159 309 E CB 0.352 30.040 29.700 -0.022 0.000 1.047 309 E HN 0.319 nan 8.360 nan 0.000 0.484 310 D N 1.350 121.773 120.400 0.038 0.000 2.336 310 D HA 0.051 4.742 4.640 0.084 0.000 0.249 310 D C 0.576 176.928 176.300 0.087 0.000 1.213 310 D CA -0.233 53.816 54.000 0.081 0.000 0.870 310 D CB 1.076 41.984 40.800 0.181 0.000 1.076 310 D HN 0.011 nan 8.370 nan 0.000 0.483 311 L N 3.551 124.813 121.223 0.066 0.000 2.558 311 L HA 0.109 4.499 4.340 0.084 0.000 0.225 311 L C 1.127 178.033 176.870 0.060 0.000 1.128 311 L CA 0.603 55.480 54.840 0.062 0.000 0.868 311 L CB -0.464 41.619 42.059 0.041 0.000 1.006 311 L HN 0.238 nan 8.230 nan 0.000 0.454 312 K N 1.226 121.663 120.400 0.061 0.000 2.258 312 K HA 0.173 4.544 4.320 0.084 0.000 0.264 312 K C -2.130 174.497 176.600 0.045 0.000 1.007 312 K CA -1.661 54.657 56.287 0.052 0.000 0.941 312 K CB 0.100 32.635 32.500 0.057 0.000 0.966 312 K HN -0.083 nan 8.250 nan 0.000 0.480 313 P HA -0.061 nan 4.420 nan 0.000 0.272 313 P C 0.762 178.033 177.300 -0.049 0.000 1.240 313 P CA -0.400 62.711 63.100 0.018 0.000 0.791 313 P CB 0.509 32.230 31.700 0.035 0.000 0.978 314 L N -0.053 121.082 121.223 -0.147 0.000 2.010 314 L HA -0.143 4.248 4.340 0.084 0.000 0.219 314 L C 1.171 177.910 176.870 -0.217 0.000 1.077 314 L CA 2.024 56.676 54.840 -0.313 0.000 0.773 314 L CB -1.168 40.488 42.059 -0.671 0.000 0.892 314 L HN 0.551 nan 8.230 nan 0.000 0.436 315 D N -2.547 117.790 120.400 -0.105 0.000 2.780 315 D HA 0.124 4.815 4.640 0.084 0.000 0.242 315 D C 0.068 176.440 176.300 0.120 0.000 1.135 315 D CA -0.112 53.930 54.000 0.070 0.000 0.859 315 D CB 2.096 43.013 40.800 0.195 0.000 1.530 315 D HN -0.159 nan 8.370 nan 0.000 0.493 316 S N 1.999 117.781 115.700 0.136 0.000 2.603 316 S HA 0.021 4.541 4.470 0.084 0.000 0.220 316 S C 1.078 175.747 174.600 0.114 0.000 0.967 316 S CA 0.368 58.633 58.200 0.107 0.000 0.920 316 S CB 0.209 63.462 63.200 0.088 0.000 0.773 316 S HN 0.476 nan 8.310 nan 0.000 0.529 317 E N -0.608 119.701 120.200 0.182 0.000 2.434 317 E HA 0.127 4.528 4.350 0.084 0.000 0.207 317 E C 0.448 177.030 176.600 -0.030 0.000 0.929 317 E CA -0.200 56.263 56.400 0.106 0.000 1.001 317 E CB 0.486 30.308 29.700 0.204 0.000 1.016 317 E HN 0.311 nan 8.360 nan 0.000 0.502 318 C N 1.534 120.933 119.300 0.165 0.000 2.596 318 C HA -0.022 4.488 4.460 0.084 0.000 0.414 318 C C 1.245 176.240 174.990 0.009 0.000 1.396 318 C CA 0.229 59.349 59.018 0.170 0.000 1.698 318 C CB -0.451 27.522 27.740 0.389 0.000 2.572 318 C HN 0.456 nan 8.230 nan 0.000 0.604 319 H N 2.952 122.160 119.070 0.229 0.000 2.539 319 H HA 0.139 4.743 4.556 0.081 0.000 0.269 319 H C 1.412 176.836 175.328 0.160 0.000 0.980 319 H CA 0.309 56.455 56.048 0.164 0.000 1.152 319 H CB -0.062 29.779 29.762 0.131 0.000 1.407 319 H HN 0.890 nan 8.280 nan 0.000 0.564 320 C N -0.004 119.466 119.300 0.283 0.000 2.705 320 C HA 0.485 4.996 4.460 0.084 0.000 0.365 320 C C 2.308 177.435 174.990 0.227 0.000 1.353 320 C CA -0.037 59.131 59.018 0.250 0.000 2.339 320 C CB 0.362 28.263 27.740 0.269 0.000 2.576 320 C HN 0.495 nan 8.230 nan 0.000 0.716 321 A N 1.382 124.330 122.820 0.214 0.000 2.015 321 A HA 0.024 4.394 4.320 0.084 0.000 0.219 321 A C 2.043 179.794 177.584 0.279 0.000 1.163 321 A CA 1.951 54.111 52.037 0.205 0.000 0.646 321 A CB -0.798 18.327 19.000 0.209 0.000 0.806 321 A HN 1.003 nan 8.150 nan 0.000 0.448 322 V N -1.175 118.953 119.914 0.356 0.000 2.379 322 V HA -0.266 3.905 4.120 0.084 0.000 0.245 322 V C 2.452 178.762 176.094 0.360 0.000 1.044 322 V CA 1.946 64.542 62.300 0.494 0.000 1.036 322 V CB -0.993 31.049 31.823 0.365 0.000 0.664 322 V HN 0.679 nan 8.190 nan 0.000 0.453 323 C N -0.021 119.424 119.300 0.242 0.000 2.456 323 C HA -0.009 4.501 4.460 0.084 0.000 0.279 323 C C 3.207 178.256 174.990 0.099 0.000 1.427 323 C CA 0.922 60.031 59.018 0.153 0.000 1.778 323 C CB -1.346 26.485 27.740 0.153 0.000 1.842 323 C HN 0.724 nan 8.230 nan 0.000 0.531 324 Q N 0.653 120.505 119.800 0.085 0.000 2.311 324 Q HA -0.070 4.320 4.340 0.084 0.000 0.203 324 Q C 1.791 177.727 176.000 -0.107 0.000 0.954 324 Q CA 1.515 57.324 55.803 0.009 0.000 0.885 324 Q CB -0.370 28.380 28.738 0.019 0.000 0.963 324 Q HN 0.825 nan 8.270 nan 0.000 0.471 325 K N -2.532 117.750 120.400 -0.197 0.000 2.403 325 K HA 0.199 4.570 4.320 0.084 0.000 0.199 325 K C -0.054 176.179 176.600 -0.611 0.000 1.199 325 K CA -0.212 55.706 56.287 -0.614 0.000 0.924 325 K CB 0.978 32.676 32.500 -1.336 0.000 1.137 325 K HN 0.440 nan 8.250 nan 0.000 0.510 326 W N 1.951 123.283 121.300 0.055 0.000 2.864 326 W HA 0.328 5.012 4.660 0.041 0.000 0.343 326 W C 0.037 176.602 176.519 0.077 0.000 1.109 326 W CA -0.996 56.397 57.345 0.081 0.000 1.192 326 W CB 1.624 31.200 29.460 0.192 0.000 1.426 326 W HN -0.104 nan 8.180 nan 0.000 0.529 327 S N 0.855 116.756 115.700 0.334 0.000 2.632 327 S HA 0.373 4.893 4.470 0.084 0.000 0.271 327 S C 1.042 175.764 174.600 0.203 0.000 1.260 327 S CA -0.516 57.811 58.200 0.211 0.000 1.010 327 S CB 1.986 65.289 63.200 0.172 0.000 0.965 327 S HN 0.497 nan 8.310 nan 0.000 0.534 328 R N 1.077 121.637 120.500 0.100 0.000 2.103 328 R HA -0.167 4.224 4.340 0.084 0.000 0.242 328 R C 2.574 178.951 176.300 0.129 0.000 1.142 328 R CA 1.652 57.772 56.100 0.035 0.000 0.960 328 R CB -1.161 29.129 30.300 -0.016 0.000 0.858 328 R HN 0.844 nan 8.270 nan 0.000 0.439 329 A N 0.494 123.414 122.820 0.166 0.000 1.883 329 A HA -0.248 4.123 4.320 0.084 0.000 0.217 329 A C 2.032 179.793 177.584 0.295 0.000 1.186 329 A CA 1.513 53.664 52.037 0.190 0.000 0.624 329 A CB -0.773 18.313 19.000 0.142 0.000 0.822 329 A HN 0.472 nan 8.150 nan 0.000 0.444 330 Y N 0.305 120.708 120.300 0.171 0.000 2.163 330 Y HA -0.114 4.482 4.550 0.076 0.000 0.288 330 Y C 1.973 177.967 175.900 0.157 0.000 1.136 330 Y CA 1.555 59.773 58.100 0.196 0.000 1.147 330 Y CB -0.335 38.256 38.460 0.217 0.000 0.987 330 Y HN 0.257 nan 8.280 nan 0.000 0.509 331 I N -0.607 119.979 120.570 0.026 0.000 2.394 331 I HA -0.287 3.933 4.170 0.084 0.000 0.251 331 I C 2.389 178.450 176.117 -0.092 0.000 1.136 331 I CA 1.616 62.825 61.300 -0.152 0.000 1.425 331 I CB -0.563 37.388 38.000 -0.082 0.000 1.079 331 I HN 0.284 nan 8.210 nan 0.000 0.425 332 H N 0.394 119.431 119.070 -0.054 0.000 2.290 332 H HA -0.317 4.288 4.556 0.083 0.000 0.298 332 H C 2.390 177.709 175.328 -0.014 0.000 1.087 332 H CA 2.509 58.553 56.048 -0.007 0.000 1.291 332 H CB -0.172 29.645 29.762 0.093 0.000 1.369 332 H HN 0.409 nan 8.280 nan 0.000 0.492 333 H N -0.416 118.658 119.070 0.005 0.000 2.319 333 H HA -0.117 4.489 4.556 0.083 0.000 0.299 333 H C 2.052 177.263 175.328 -0.196 0.000 1.092 333 H CA 1.869 57.873 56.048 -0.073 0.000 1.302 333 H CB -0.541 29.227 29.762 0.010 0.000 1.373 333 H HN 0.344 nan 8.280 nan 0.000 0.497 334 L N 0.334 121.214 121.223 -0.572 0.000 1.989 334 L HA -0.178 4.212 4.340 0.084 0.000 0.211 334 L C 2.470 179.086 176.870 -0.424 0.000 1.071 334 L CA 1.402 55.868 54.840 -0.623 0.000 0.749 334 L CB -0.994 40.712 42.059 -0.589 0.000 0.890 334 L HN 0.433 nan 8.230 nan 0.000 0.431 335 I N -0.858 119.517 120.570 -0.324 0.000 2.252 335 I HA -0.232 3.988 4.170 0.084 0.000 0.245 335 I C 2.591 178.566 176.117 -0.238 0.000 1.102 335 I CA 1.042 62.195 61.300 -0.245 0.000 1.385 335 I CB -0.936 36.945 38.000 -0.198 0.000 1.064 335 I HN 0.324 nan 8.210 nan 0.000 0.414 336 R N 0.787 121.117 120.500 -0.284 0.000 2.127 336 R HA -0.106 4.284 4.340 0.084 0.000 0.238 336 R C 2.000 178.183 176.300 -0.196 0.000 1.134 336 R CA 1.459 57.416 56.100 -0.238 0.000 0.975 336 R CB -0.279 29.848 30.300 -0.288 0.000 0.865 336 R HN 0.334 nan 8.270 nan 0.000 0.447 337 A N -0.059 122.603 122.820 -0.263 0.000 2.251 337 A HA 0.227 4.597 4.320 0.084 0.000 0.209 337 A C 1.334 178.811 177.584 -0.178 0.000 1.187 337 A CA 0.601 52.507 52.037 -0.219 0.000 0.823 337 A CB -0.064 18.742 19.000 -0.323 0.000 0.846 337 A HN 0.425 nan 8.150 nan 0.000 0.486 338 G N -0.335 108.358 108.800 -0.178 0.000 2.179 338 G HA2 -0.230 3.781 3.960 0.084 0.000 0.257 338 G HA3 -0.230 3.781 3.960 0.084 0.000 0.257 338 G C -0.134 174.681 174.900 -0.141 0.000 1.010 338 G CA 0.335 45.352 45.100 -0.138 0.000 0.736 338 G HN 0.509 nan 8.290 nan 0.000 0.513 339 E N -0.497 119.589 120.200 -0.190 0.000 2.360 339 E HA 0.295 4.695 4.350 0.084 0.000 0.269 339 E C 1.885 178.392 176.600 -0.154 0.000 1.022 339 E CA -0.493 55.802 56.400 -0.175 0.000 0.887 339 E CB 0.609 30.167 29.700 -0.237 0.000 0.990 339 E HN 0.310 nan 8.360 nan 0.000 0.426 340 I N 2.225 122.726 120.570 -0.115 0.000 2.208 340 I HA -0.315 3.905 4.170 0.084 0.000 0.245 340 I C 2.247 178.291 176.117 -0.122 0.000 1.097 340 I CA 0.809 62.049 61.300 -0.100 0.000 1.363 340 I CB -0.229 37.729 38.000 -0.070 0.000 1.051 340 I HN 0.419 nan 8.210 nan 0.000 0.413 341 L N 1.327 122.464 121.223 -0.145 0.000 2.131 341 L HA -0.090 4.300 4.340 0.084 0.000 0.210 341 L C 2.293 179.021 176.870 -0.235 0.000 1.092 341 L CA 1.994 56.724 54.840 -0.184 0.000 0.759 341 L CB -1.115 40.829 42.059 -0.192 0.000 0.903 341 L HN 0.176 nan 8.230 nan 0.000 0.435 342 G N -0.937 107.712 108.800 -0.251 0.000 2.446 342 G HA2 -0.295 3.715 3.960 0.084 0.000 0.217 342 G HA3 -0.295 3.715 3.960 0.084 0.000 0.217 342 G C 1.605 176.402 174.900 -0.173 0.000 1.168 342 G CA 0.837 45.787 45.100 -0.251 0.000 0.771 342 G HN 0.615 nan 8.290 nan 0.000 0.551 343 A N 0.400 123.138 122.820 -0.138 0.000 1.933 343 A HA 0.061 4.431 4.320 0.084 0.000 0.218 343 A C 2.475 180.012 177.584 -0.079 0.000 1.175 343 A CA 1.826 53.805 52.037 -0.096 0.000 0.628 343 A CB -0.341 18.611 19.000 -0.080 0.000 0.814 343 A HN 0.394 nan 8.150 nan 0.000 0.444 344 M N -1.167 118.377 119.600 -0.092 0.000 2.086 344 M HA -0.138 4.392 4.480 0.084 0.000 0.261 344 M C 1.974 178.238 176.300 -0.060 0.000 1.067 344 M CA 1.266 56.524 55.300 -0.070 0.000 1.116 344 M CB -0.416 32.136 32.600 -0.080 0.000 1.348 344 M HN 0.324 nan 8.290 nan 0.000 0.407 345 L N -0.290 120.865 121.223 -0.113 0.000 2.027 345 L HA -0.136 4.255 4.340 0.084 0.000 0.206 345 L C 2.453 179.329 176.870 0.010 0.000 1.074 345 L CA 1.770 56.560 54.840 -0.085 0.000 0.745 345 L CB -0.907 41.026 42.059 -0.209 0.000 0.898 345 L HN 0.332 nan 8.230 nan 0.000 0.433 346 M N -1.247 118.339 119.600 -0.023 0.000 2.108 346 M HA -0.195 4.335 4.480 0.084 0.000 0.261 346 M C 2.191 178.535 176.300 0.073 0.000 1.066 346 M CA 1.823 57.135 55.300 0.021 0.000 1.107 346 M CB -1.536 31.040 32.600 -0.040 0.000 1.356 346 M HN 0.247 nan 8.290 nan 0.000 0.406 347 T N -0.213 114.360 114.554 0.031 0.000 2.777 347 T HA -0.151 4.250 4.350 0.084 0.000 0.266 347 T C 1.773 176.507 174.700 0.057 0.000 1.040 347 T CA 1.475 63.595 62.100 0.034 0.000 1.141 347 T CB -0.135 68.735 68.868 0.004 0.000 0.868 347 T HN 0.469 nan 8.240 nan 0.000 0.444 348 E N 0.193 120.438 120.200 0.075 0.000 2.051 348 E HA -0.251 4.149 4.350 0.084 0.000 0.192 348 E C 2.075 178.758 176.600 0.138 0.000 0.991 348 E CA 1.379 57.840 56.400 0.103 0.000 0.799 348 E CB -0.123 29.647 29.700 0.117 0.000 0.748 348 E HN 0.658 nan 8.360 nan 0.000 0.449 349 H N 0.503 119.633 119.070 0.100 0.000 2.321 349 H HA -0.080 4.523 4.556 0.079 0.000 0.300 349 H C 1.857 177.285 175.328 0.166 0.000 1.087 349 H CA 2.327 58.453 56.048 0.130 0.000 1.319 349 H CB -0.120 29.699 29.762 0.096 0.000 1.379 349 H HN 0.128 nan 8.280 nan 0.000 0.501 350 N N 0.190 118.884 118.700 -0.011 0.000 2.188 350 N HA -0.105 4.685 4.740 0.084 0.000 0.184 350 N C 1.831 177.343 175.510 0.003 0.000 1.018 350 N CA 1.143 54.204 53.050 0.018 0.000 0.858 350 N CB -0.091 38.499 38.487 0.172 0.000 0.989 350 N HN 0.389 nan 8.380 nan 0.000 0.426 351 I N 0.911 121.474 120.570 -0.011 0.000 2.353 351 I HA -0.084 4.136 4.170 0.084 0.000 0.248 351 I C 2.184 178.335 176.117 0.057 0.000 1.119 351 I CA 0.490 61.792 61.300 0.004 0.000 1.417 351 I CB -1.345 36.679 38.000 0.039 0.000 1.078 351 I HN -0.006 nan 8.210 nan 0.000 0.421 352 A N 0.823 123.672 122.820 0.048 0.000 1.877 352 A HA -0.273 4.098 4.320 0.084 0.000 0.216 352 A C 2.314 179.915 177.584 0.028 0.000 1.186 352 A CA 1.455 53.531 52.037 0.064 0.000 0.620 352 A CB -1.160 17.897 19.000 0.095 0.000 0.822 352 A HN 0.356 nan 8.150 nan 0.000 0.443 353 F N -0.731 119.094 119.950 -0.208 0.000 2.065 353 F HA -0.262 4.313 4.527 0.080 0.000 0.298 353 F C 2.174 177.853 175.800 -0.201 0.000 1.112 353 F CA 2.127 59.970 58.000 -0.263 0.000 1.212 353 F CB -0.531 38.217 39.000 -0.420 0.000 0.975 353 F HN 0.311 nan 8.300 nan 0.000 0.476 354 Y N 0.758 120.899 120.300 -0.265 0.000 2.128 354 Y HA -0.286 4.314 4.550 0.084 0.000 0.284 354 Y C 2.662 178.366 175.900 -0.327 0.000 1.154 354 Y CA 1.961 59.786 58.100 -0.458 0.000 1.149 354 Y CB -0.889 37.138 38.460 -0.723 0.000 0.976 354 Y HN 0.149 nan 8.280 nan 0.000 0.505 355 Q N 0.080 119.879 119.800 -0.001 0.000 2.124 355 Q HA -0.220 4.171 4.340 0.084 0.000 0.202 355 Q C 2.135 178.120 176.000 -0.026 0.000 0.977 355 Q CA 1.556 57.380 55.803 0.035 0.000 0.850 355 Q CB -0.523 28.272 28.738 0.094 0.000 0.901 355 Q HN 0.642 nan 8.270 nan 0.000 0.429 356 Q N 0.080 119.844 119.800 -0.059 0.000 2.124 356 Q HA -0.136 4.255 4.340 0.084 0.000 0.202 356 Q C 2.138 178.122 176.000 -0.026 0.000 0.977 356 Q CA 0.861 56.665 55.803 0.001 0.000 0.850 356 Q CB -0.175 28.621 28.738 0.096 0.000 0.901 356 Q HN 0.201 nan 8.270 nan 0.000 0.429 357 L N 0.296 121.396 121.223 -0.205 0.000 2.012 357 L HA -0.202 4.188 4.340 0.084 0.000 0.210 357 L C 2.031 178.805 176.870 -0.161 0.000 1.073 357 L CA 1.767 56.515 54.840 -0.153 0.000 0.748 357 L CB -0.358 41.392 42.059 -0.516 0.000 0.891 357 L HN 0.213 nan 8.230 nan 0.000 0.431 358 M N -1.069 118.437 119.600 -0.158 0.000 2.159 358 M HA -0.170 4.360 4.480 0.084 0.000 0.263 358 M C 2.317 178.556 176.300 -0.101 0.000 1.063 358 M CA 1.525 56.767 55.300 -0.097 0.000 1.110 358 M CB -1.479 31.123 32.600 0.004 0.000 1.374 358 M HN 0.403 nan 8.290 nan 0.000 0.411 359 Q N 1.101 120.852 119.800 -0.082 0.000 2.084 359 Q HA -0.096 4.294 4.340 0.084 0.000 0.202 359 Q C 1.923 177.821 176.000 -0.170 0.000 0.978 359 Q CA 1.761 57.511 55.803 -0.090 0.000 0.844 359 Q CB -0.118 28.592 28.738 -0.046 0.000 0.898 359 Q HN 0.434 nan 8.270 nan 0.000 0.426 360 K N -0.253 120.009 120.400 -0.230 0.000 2.097 360 K HA -0.116 4.254 4.320 0.084 0.000 0.206 360 K C 2.097 178.292 176.600 -0.674 0.000 1.049 360 K CA 1.465 57.477 56.287 -0.458 0.000 0.933 360 K CB -0.220 31.972 32.500 -0.513 0.000 0.717 360 K HN 0.304 nan 8.250 nan 0.000 0.442 361 I N 0.757 121.025 120.570 -0.505 0.000 2.179 361 I HA -0.299 3.922 4.170 0.084 0.000 0.242 361 I C 2.465 178.383 176.117 -0.332 0.000 1.088 361 I CA 1.289 62.358 61.300 -0.385 0.000 1.357 361 I CB -0.240 37.632 38.000 -0.213 0.000 1.051 361 I HN 0.146 nan 8.210 nan 0.000 0.409 362 R N 0.660 121.018 120.500 -0.236 0.000 2.083 362 R HA -0.178 4.212 4.340 0.084 0.000 0.237 362 R C 1.957 178.158 176.300 -0.164 0.000 1.137 362 R CA 1.791 57.785 56.100 -0.177 0.000 0.951 362 R CB -0.521 29.713 30.300 -0.109 0.000 0.851 362 R HN 0.377 nan 8.270 nan 0.000 0.434 363 D N 0.293 120.593 120.400 -0.168 0.000 2.117 363 D HA -0.129 4.561 4.640 0.084 0.000 0.197 363 D C 2.078 178.305 176.300 -0.122 0.000 0.987 363 D CA 1.881 55.800 54.000 -0.134 0.000 0.829 363 D CB -0.296 40.424 40.800 -0.134 0.000 0.961 363 D HN 0.236 nan 8.370 nan 0.000 0.460 364 S N 0.253 115.856 115.700 -0.163 0.000 2.402 364 S HA -0.085 4.436 4.470 0.084 0.000 0.229 364 S C 2.239 176.853 174.600 0.023 0.000 1.021 364 S CA 0.475 58.644 58.200 -0.051 0.000 0.974 364 S CB -0.583 62.601 63.200 -0.026 0.000 0.800 364 S HN 0.248 nan 8.310 nan 0.000 0.484 365 I N 1.851 122.383 120.570 -0.063 0.000 2.286 365 I HA -0.095 4.125 4.170 0.084 0.000 0.245 365 I C 2.948 179.040 176.117 -0.040 0.000 1.104 365 I CA 1.237 62.502 61.300 -0.059 0.000 1.397 365 I CB -0.521 37.346 38.000 -0.221 0.000 1.072 365 I HN 0.398 nan 8.210 nan 0.000 0.417 366 S N 0.528 116.188 115.700 -0.066 0.000 2.399 366 S HA -0.168 4.353 4.470 0.084 0.000 0.231 366 S C 1.718 176.301 174.600 -0.029 0.000 1.022 366 S CA 1.374 59.544 58.200 -0.051 0.000 0.983 366 S CB -0.234 62.929 63.200 -0.061 0.000 0.803 366 S HN 0.460 nan 8.310 nan 0.000 0.480 367 E N -0.266 119.922 120.200 -0.020 0.000 2.479 367 E HA 0.222 4.623 4.350 0.084 0.000 0.193 367 E C 1.000 177.611 176.600 0.017 0.000 1.049 367 E CA 0.238 56.635 56.400 -0.005 0.000 0.870 367 E CB 0.010 29.704 29.700 -0.009 0.000 0.944 367 E HN 0.592 nan 8.360 nan 0.000 0.492 368 G N 2.870 111.690 108.800 0.033 0.000 2.221 368 G HA2 -0.339 3.672 3.960 0.084 0.000 0.265 368 G HA3 -0.339 3.672 3.960 0.084 0.000 0.265 368 G C 0.518 175.463 174.900 0.074 0.000 1.041 368 G CA 0.715 45.847 45.100 0.054 0.000 0.807 368 G HN 0.430 nan 8.290 nan 0.000 0.502 369 R N -1.617 118.944 120.500 0.101 0.000 2.642 369 R HA 0.429 4.820 4.340 0.084 0.000 0.435 369 R C 1.301 177.715 176.300 0.190 0.000 1.046 369 R CA -0.158 56.009 56.100 0.112 0.000 1.103 369 R CB -0.211 30.136 30.300 0.079 0.000 1.425 369 R HN 0.234 nan 8.270 nan 0.000 0.586 370 F N 2.346 122.331 119.950 0.060 0.000 2.134 370 F HA -0.148 4.429 4.527 0.084 0.000 0.299 370 F C 2.384 178.272 175.800 0.146 0.000 1.097 370 F CA 1.828 59.895 58.000 0.111 0.000 1.264 370 F CB -0.148 38.889 39.000 0.062 0.000 1.001 370 F HN 0.191 nan 8.300 nan 0.000 0.479 371 S N -0.343 115.326 115.700 -0.051 0.000 2.370 371 S HA -0.311 4.209 4.470 0.084 0.000 0.226 371 S C 2.119 176.631 174.600 -0.146 0.000 1.033 371 S CA 1.645 59.735 58.200 -0.184 0.000 1.011 371 S CB -0.658 62.510 63.200 -0.052 0.000 0.852 371 S HN 0.587 nan 8.310 nan 0.000 0.457 372 Q N 0.062 119.839 119.800 -0.038 0.000 2.119 372 Q HA -0.010 4.381 4.340 0.084 0.000 0.201 372 Q C 1.737 177.733 176.000 -0.005 0.000 0.972 372 Q CA 1.767 57.563 55.803 -0.012 0.000 0.847 372 Q CB -0.797 27.959 28.738 0.030 0.000 0.903 372 Q HN 0.697 nan 8.270 nan 0.000 0.433 373 F N 0.197 120.094 119.950 -0.088 0.000 2.134 373 F HA -0.054 4.523 4.527 0.083 0.000 0.299 373 F C 1.849 177.607 175.800 -0.070 0.000 1.097 373 F CA 1.597 59.564 58.000 -0.055 0.000 1.264 373 F CB -0.679 38.331 39.000 0.017 0.000 1.001 373 F HN 0.126 nan 8.300 nan 0.000 0.479 374 A N -0.080 122.515 122.820 -0.376 0.000 1.898 374 A HA -0.214 4.156 4.320 0.084 0.000 0.216 374 A C 2.280 179.728 177.584 -0.227 0.000 1.181 374 A CA 1.629 53.413 52.037 -0.422 0.000 0.620 374 A CB -1.002 17.678 19.000 -0.534 0.000 0.819 374 A HN 0.599 nan 8.150 nan 0.000 0.442 375 Q N -0.570 119.122 119.800 -0.180 0.000 2.084 375 Q HA -0.221 4.169 4.340 0.084 0.000 0.202 375 Q C 1.259 177.195 176.000 -0.106 0.000 0.978 375 Q CA 1.809 57.553 55.803 -0.098 0.000 0.844 375 Q CB -0.109 28.586 28.738 -0.071 0.000 0.898 375 Q HN 0.623 nan 8.270 nan 0.000 0.426 376 D N -0.267 120.048 120.400 -0.143 0.000 2.123 376 D HA -0.136 4.555 4.640 0.084 0.000 0.200 376 D C 1.474 177.669 176.300 -0.176 0.000 0.976 376 D CA 0.678 54.600 54.000 -0.129 0.000 0.831 376 D CB -0.419 40.322 40.800 -0.100 0.000 0.974 376 D HN 0.225 nan 8.370 nan 0.000 0.469 377 F N 2.042 121.717 119.950 -0.458 0.000 2.043 377 F HA -0.204 4.373 4.527 0.083 0.000 0.297 377 F C 2.314 177.973 175.800 -0.235 0.000 1.121 377 F CA 1.638 59.371 58.000 -0.445 0.000 1.199 377 F CB -0.218 38.309 39.000 -0.789 0.000 0.968 377 F HN -0.223 nan 8.300 nan 0.000 0.478 378 R N 0.165 120.414 120.500 -0.418 0.000 2.083 378 R HA -0.182 4.208 4.340 0.084 0.000 0.237 378 R C 2.507 178.644 176.300 -0.273 0.000 1.137 378 R CA 1.510 57.344 56.100 -0.443 0.000 0.951 378 R CB -0.971 29.321 30.300 -0.014 0.000 0.851 378 R HN 0.469 nan 8.270 nan 0.000 0.434 379 A N 0.745 123.486 122.820 -0.131 0.000 1.908 379 A HA -0.190 4.180 4.320 0.084 0.000 0.218 379 A C 2.136 179.682 177.584 -0.063 0.000 1.181 379 A CA 1.272 53.282 52.037 -0.045 0.000 0.627 379 A CB -0.420 18.559 19.000 -0.035 0.000 0.818 379 A HN 0.160 nan 8.150 nan 0.000 0.445 380 R N -2.415 118.011 120.500 -0.124 0.000 2.075 380 R HA -0.048 4.343 4.340 0.084 0.000 0.226 380 R C 2.040 178.278 176.300 -0.103 0.000 1.114 380 R CA 1.441 57.498 56.100 -0.072 0.000 0.972 380 R CB -0.485 29.802 30.300 -0.023 0.000 0.869 380 R HN 0.667 nan 8.270 nan 0.000 0.437 381 Y N -0.053 119.963 120.300 -0.473 0.000 2.220 381 Y HA -0.163 4.436 4.550 0.083 0.000 0.291 381 Y C 1.614 177.304 175.900 -0.351 0.000 1.129 381 Y CA 1.545 59.317 58.100 -0.547 0.000 1.161 381 Y CB -0.129 37.597 38.460 -1.223 0.000 0.997 381 Y HN -0.079 nan 8.280 nan 0.000 0.522 382 F N -0.225 119.682 119.950 -0.071 0.000 2.512 382 F HA 0.256 4.834 4.527 0.085 0.000 0.296 382 F C 1.813 177.564 175.800 -0.082 0.000 1.110 382 F CA -0.020 57.940 58.000 -0.067 0.000 1.446 382 F CB -1.376 37.619 39.000 -0.007 0.000 1.092 382 F HN -0.007 nan 8.300 nan 0.000 0.554 383 A N 0.000 122.867 122.820 0.079 0.000 2.254 383 A HA 0.000 4.370 4.320 0.084 0.000 0.244 383 A CA 0.000 52.058 52.037 0.035 0.000 0.836 383 A CB 0.000 19.007 19.000 0.012 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486