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 1q2s_1_C DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS 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 YFARNS 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 0.000 176.315 176.300 0.025 0.000 0.893 11 R CA 0.000 56.106 56.100 0.011 0.000 0.921 11 R CB 0.000 30.304 30.300 0.006 0.000 0.687 12 P HA 0.147 nan 4.420 nan 0.000 0.275 12 P C 0.091 177.438 177.300 0.078 0.000 1.227 12 P CA 0.081 63.209 63.100 0.047 0.000 0.781 12 P CB 1.393 33.112 31.700 0.031 0.000 0.906 13 R N 2.376 122.945 120.500 0.116 0.000 2.082 13 R HA -0.066 4.273 4.340 -0.002 0.000 0.234 13 R C -0.230 176.239 176.300 0.281 0.000 1.136 13 R CA 1.299 57.504 56.100 0.176 0.000 0.935 13 R CB -0.106 30.305 30.300 0.185 0.000 0.842 13 R HN 0.520 nan 8.270 nan 0.000 0.430 14 F N -0.306 119.702 119.950 0.098 0.000 2.689 14 F HA 0.291 4.817 4.527 -0.002 0.000 0.332 14 F C -1.499 174.369 175.800 0.114 0.000 1.209 14 F CA -0.560 57.510 58.000 0.115 0.000 1.028 14 F CB 2.111 41.194 39.000 0.139 0.000 1.291 14 F HN -0.139 nan 8.300 nan 0.000 0.500 15 S N 7.134 122.669 115.700 -0.275 0.000 2.524 15 S HA 0.384 4.853 4.470 -0.002 0.000 0.227 15 S C -1.469 173.044 174.600 -0.146 0.000 1.304 15 S CA -0.365 57.765 58.200 -0.117 0.000 1.185 15 S CB 0.001 63.177 63.200 -0.040 0.000 1.104 15 S HN 0.493 nan 8.310 nan 0.000 0.475 16 F N 5.090 124.874 119.950 -0.277 0.000 2.427 16 F HA 0.641 5.167 4.527 -0.002 0.000 0.352 16 F C 0.127 175.869 175.800 -0.097 0.000 1.100 16 F CA -0.740 57.141 58.000 -0.197 0.000 1.191 16 F CB 1.061 40.005 39.000 -0.092 0.000 1.128 16 F HN 0.461 nan 8.300 nan 0.000 0.533 17 S N 6.914 122.314 115.700 -0.501 0.000 2.775 17 S HA 0.542 5.011 4.470 -0.002 0.000 0.277 17 S C -0.750 173.503 174.600 -0.577 0.000 1.156 17 S CA -0.850 57.057 58.200 -0.488 0.000 1.081 17 S CB 0.097 63.163 63.200 -0.223 0.000 1.054 17 S HN 0.548 nan 8.310 nan 0.000 0.482 18 I N 2.726 122.889 120.570 -0.678 0.000 2.556 18 I HA 0.369 4.538 4.170 -0.002 0.000 0.284 18 I C 1.188 177.163 176.117 -0.237 0.000 1.114 18 I CA -0.270 60.761 61.300 -0.448 0.000 1.418 18 I CB 1.186 38.961 38.000 -0.374 0.000 1.394 18 I HN 0.893 nan 8.210 nan 0.000 0.552 19 A N 5.084 127.807 122.820 -0.161 0.000 2.382 19 A HA 0.765 5.084 4.320 -0.002 0.000 0.228 19 A C 0.567 178.105 177.584 -0.076 0.000 1.217 19 A CA 0.403 52.377 52.037 -0.106 0.000 0.923 19 A CB 0.311 19.259 19.000 -0.087 0.000 0.979 19 A HN 0.820 nan 8.150 nan 0.000 0.515 20 A N -0.657 122.119 122.820 -0.074 0.000 2.583 20 A HA 0.749 5.068 4.320 -0.002 0.000 0.292 20 A C -0.923 176.633 177.584 -0.047 0.000 1.045 20 A CA -0.740 51.267 52.037 -0.051 0.000 0.672 20 A CB 0.912 19.887 19.000 -0.042 0.000 1.283 20 A HN 0.274 nan 8.150 nan 0.000 0.419 21 R N -0.187 120.296 120.500 -0.028 0.000 2.764 21 R HA 0.768 5.107 4.340 -0.002 0.000 0.270 21 R C -1.335 174.969 176.300 0.006 0.000 1.014 21 R CA -0.717 55.372 56.100 -0.018 0.000 0.904 21 R CB 2.301 32.596 30.300 -0.008 0.000 1.236 21 R HN 0.775 nan 8.270 nan 0.000 0.466 22 E N 0.720 120.933 120.200 0.021 0.000 2.565 22 E HA 0.312 4.661 4.350 -0.002 0.000 0.343 22 E C -0.324 176.327 176.600 0.085 0.000 0.968 22 E CA 0.294 56.735 56.400 0.068 0.000 0.773 22 E CB 0.751 30.525 29.700 0.124 0.000 1.513 22 E HN 0.852 nan 8.360 nan 0.000 0.384 23 G N 3.735 112.575 108.800 0.068 0.000 2.525 23 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.248 23 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.248 23 G C 0.422 175.354 174.900 0.052 0.000 1.238 23 G CA 0.128 45.269 45.100 0.068 0.000 0.926 23 G HN 0.507 nan 8.290 nan 0.000 0.574 24 K N 1.137 121.568 120.400 0.051 0.000 2.555 24 K HA 0.441 4.760 4.320 -0.002 0.000 0.193 24 K C 1.271 177.892 176.600 0.035 0.000 1.032 24 K CA 0.691 57.001 56.287 0.039 0.000 1.004 24 K CB 0.032 32.546 32.500 0.024 0.000 0.804 24 K HN 0.832 nan 8.250 nan 0.000 0.496 25 A N 2.462 125.290 122.820 0.013 0.000 2.293 25 A HA 0.533 4.852 4.320 -0.002 0.000 0.302 25 A C -0.147 177.396 177.584 -0.068 0.000 1.119 25 A CA -0.608 51.387 52.037 -0.070 0.000 0.823 25 A CB 0.558 19.418 19.000 -0.234 0.000 1.097 25 A HN 0.228 nan 8.150 nan 0.000 0.491 26 R N 0.351 120.801 120.500 -0.082 0.000 2.634 26 R HA 0.524 4.863 4.340 -0.002 0.000 0.263 26 R C -1.646 174.627 176.300 -0.044 0.000 1.060 26 R CA -0.271 55.797 56.100 -0.052 0.000 0.898 26 R CB 0.494 30.794 30.300 0.001 0.000 1.253 26 R HN 0.665 nan 8.270 nan 0.000 0.461 27 T N 0.188 114.707 114.554 -0.058 0.000 2.823 27 T HA 0.799 5.148 4.350 -0.002 0.000 0.279 27 T C -0.210 174.467 174.700 -0.038 0.000 0.998 27 T CA 0.323 62.400 62.100 -0.038 0.000 0.994 27 T CB 1.185 70.015 68.868 -0.064 0.000 0.960 27 T HN 0.832 nan 8.240 nan 0.000 0.448 28 G N 2.139 110.941 108.800 0.004 0.000 2.871 28 G HA2 0.727 4.686 3.960 -0.002 0.000 0.282 28 G HA3 0.727 4.686 3.960 -0.002 0.000 0.282 28 G C -1.137 173.772 174.900 0.016 0.000 1.212 28 G CA -0.460 44.609 45.100 -0.051 0.000 0.812 28 G HN 0.959 nan 8.290 nan 0.000 0.547 29 T N -0.864 113.699 114.554 0.014 0.000 2.956 29 T HA 0.641 4.990 4.350 -0.002 0.000 0.312 29 T C -1.010 173.734 174.700 0.073 0.000 1.151 29 T CA -0.385 61.736 62.100 0.035 0.000 1.024 29 T CB 1.874 70.729 68.868 -0.023 0.000 1.140 29 T HN 0.512 nan 8.240 nan 0.000 0.473 30 I N 1.994 122.582 120.570 0.029 0.000 2.382 30 I HA 0.349 4.518 4.170 -0.002 0.000 0.286 30 I C -0.239 175.798 176.117 -0.133 0.000 1.002 30 I CA -0.759 60.483 61.300 -0.096 0.000 1.135 30 I CB 1.792 39.687 38.000 -0.175 0.000 1.288 30 I HN 0.660 nan 8.210 nan 0.000 0.448 31 E N 7.511 127.612 120.200 -0.164 0.000 2.174 31 E HA 0.607 4.955 4.350 -0.002 0.000 0.282 31 E C -0.758 175.794 176.600 -0.081 0.000 0.992 31 E CA -0.367 55.977 56.400 -0.093 0.000 0.803 31 E CB 1.870 31.533 29.700 -0.061 0.000 1.090 31 E HN 0.464 nan 8.360 nan 0.000 0.396 32 M N 1.501 121.092 119.600 -0.014 0.000 2.719 32 M HA 0.327 4.806 4.480 -0.002 0.000 0.291 32 M C 0.719 177.043 176.300 0.040 0.000 1.264 32 M CA -0.878 54.454 55.300 0.053 0.000 0.811 32 M CB 1.743 34.408 32.600 0.108 0.000 1.756 32 M HN 0.272 nan 8.290 nan 0.000 0.464 33 K N 0.184 120.617 120.400 0.055 0.000 2.147 33 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 33 K C 1.559 178.157 176.600 -0.003 0.000 1.049 33 K CA 1.280 57.581 56.287 0.024 0.000 0.936 33 K CB 0.046 32.562 32.500 0.027 0.000 0.722 33 K HN 0.437 nan 8.250 nan 0.000 0.446 34 R N 0.082 120.582 120.500 -0.001 0.000 2.297 34 R HA 0.059 4.398 4.340 -0.002 0.000 0.197 34 R C 0.447 176.730 176.300 -0.028 0.000 0.943 34 R CA 0.343 56.425 56.100 -0.030 0.000 1.038 34 R CB 0.712 30.990 30.300 -0.037 0.000 0.957 34 R HN 0.245 nan 8.270 nan 0.000 0.484 35 G N -0.692 108.102 108.800 -0.009 0.000 2.356 35 G HA2 0.063 4.022 3.960 -0.002 0.000 0.300 35 G HA3 0.063 4.022 3.960 -0.002 0.000 0.300 35 G C -1.600 173.297 174.900 -0.005 0.000 1.331 35 G CA -0.972 44.117 45.100 -0.019 0.000 0.905 35 G HN -0.090 nan 8.290 nan 0.000 0.587 36 V N 0.411 120.319 119.914 -0.011 0.000 2.532 36 V HA 0.659 4.778 4.120 -0.002 0.000 0.295 36 V C 0.213 176.311 176.094 0.008 0.000 1.041 36 V CA -0.553 61.742 62.300 -0.009 0.000 0.926 36 V CB 1.551 33.365 31.823 -0.015 0.000 0.992 36 V HN 0.598 nan 8.190 nan 0.000 0.457 37 I N 4.399 124.973 120.570 0.006 0.000 2.411 37 I HA 0.461 4.629 4.170 -0.002 0.000 0.284 37 I C 0.150 176.287 176.117 0.033 0.000 1.012 37 I CA -0.522 60.793 61.300 0.024 0.000 1.119 37 I CB 1.352 39.362 38.000 0.017 0.000 1.261 37 I HN 0.524 nan 8.210 nan 0.000 0.448 38 R N 3.709 124.232 120.500 0.039 0.000 2.438 38 R HA 0.473 4.811 4.340 -0.002 0.000 0.287 38 R C 0.060 176.397 176.300 0.062 0.000 1.077 38 R CA -0.188 55.937 56.100 0.041 0.000 1.034 38 R CB 1.079 31.397 30.300 0.030 0.000 0.993 38 R HN 0.671 nan 8.270 nan 0.000 0.459 39 T N 0.134 114.734 114.554 0.077 0.000 2.903 39 T HA 0.445 4.794 4.350 -0.002 0.000 0.299 39 T C -2.797 171.947 174.700 0.073 0.000 1.093 39 T CA -2.724 59.438 62.100 0.104 0.000 1.002 39 T CB 2.266 71.232 68.868 0.165 0.000 1.127 39 T HN 0.183 nan 8.240 nan 0.000 0.488 40 P HA 0.416 nan 4.420 nan 0.000 0.264 40 P C -1.059 176.333 177.300 0.153 0.000 1.183 40 P CA -0.001 63.187 63.100 0.147 0.000 0.763 40 P CB 0.340 32.123 31.700 0.138 0.000 0.807 41 A N 3.345 126.296 122.820 0.219 0.000 2.401 41 A HA 0.687 5.006 4.320 -0.002 0.000 0.310 41 A C -1.541 176.221 177.584 0.297 0.000 1.075 41 A CA -0.492 51.659 52.037 0.189 0.000 0.746 41 A CB 0.825 19.885 19.000 0.099 0.000 1.277 41 A HN 0.437 nan 8.150 nan 0.000 0.425 42 F N 2.153 122.163 119.950 0.100 0.000 2.436 42 F HA 0.729 5.255 4.527 -0.002 0.000 0.340 42 F C -0.330 175.493 175.800 0.039 0.000 1.113 42 F CA -0.990 57.075 58.000 0.109 0.000 1.022 42 F CB 1.515 40.563 39.000 0.080 0.000 1.128 42 F HN 0.484 nan 8.300 nan 0.000 0.466 43 M N 8.202 127.274 119.600 -0.880 0.000 2.078 43 M HA 0.381 4.859 4.480 -0.002 0.000 0.320 43 M C -2.554 173.219 176.300 -0.879 0.000 0.969 43 M CA -1.869 53.033 55.300 -0.663 0.000 0.929 43 M CB 1.400 33.728 32.600 -0.454 0.000 1.504 43 M HN 0.321 nan 8.290 nan 0.000 0.419 44 P HA 0.040 nan 4.420 nan 0.000 0.267 44 P C -0.773 176.320 177.300 -0.345 0.000 1.200 44 P CA -0.210 62.674 63.100 -0.360 0.000 0.772 44 P CB 0.550 32.120 31.700 -0.216 0.000 0.855 45 V N 3.058 122.826 119.914 -0.244 0.000 2.350 45 V HA 0.481 4.599 4.120 -0.002 0.000 0.276 45 V C 1.085 177.074 176.094 -0.176 0.000 1.028 45 V CA 0.012 62.191 62.300 -0.202 0.000 0.860 45 V CB 0.944 32.681 31.823 -0.143 0.000 0.990 45 V HN 0.752 nan 8.190 nan 0.000 0.453 46 G N 2.573 111.255 108.800 -0.197 0.000 4.662 46 G HA2 0.283 4.242 3.960 -0.002 0.000 0.328 46 G HA3 0.283 4.242 3.960 -0.002 0.000 0.328 46 G C 0.787 175.610 174.900 -0.128 0.000 1.451 46 G CA 0.019 45.014 45.100 -0.174 0.000 1.154 46 G HN 0.647 nan 8.290 nan 0.000 0.547 47 T N 1.559 116.050 114.554 -0.105 0.000 2.536 47 T HA -0.240 4.109 4.350 -0.002 0.000 0.263 47 T C 2.066 176.738 174.700 -0.045 0.000 1.115 47 T CA 1.901 63.956 62.100 -0.075 0.000 1.180 47 T CB -0.019 68.767 68.868 -0.138 0.000 0.864 47 T HN 0.568 nan 8.240 nan 0.000 0.419 48 A N 0.446 123.227 122.820 -0.065 0.000 3.258 48 A HA 0.694 5.013 4.320 -0.002 0.000 0.275 48 A C 1.015 178.604 177.584 0.007 0.000 1.452 48 A CA 0.334 52.364 52.037 -0.011 0.000 1.120 48 A CB -1.246 17.742 19.000 -0.020 0.000 1.107 48 A HN 1.230 nan 8.150 nan 0.000 0.651 49 A N -0.651 122.168 122.820 -0.002 0.000 2.800 49 A HA 0.024 4.343 4.320 -0.002 0.000 0.292 49 A C 0.513 178.060 177.584 -0.062 0.000 1.474 49 A CA 1.310 53.348 52.037 0.002 0.000 0.744 49 A CB -2.148 16.937 19.000 0.140 0.000 1.044 49 A HN 2.315 nan 8.150 nan 0.000 0.489 50 T N -1.877 112.621 114.554 -0.093 0.000 3.401 50 T HA 0.418 4.767 4.350 -0.002 0.000 0.405 50 T C -0.941 173.690 174.700 -0.116 0.000 1.688 50 T CA 0.305 62.343 62.100 -0.103 0.000 1.143 50 T CB 0.940 69.757 68.868 -0.084 0.000 1.526 50 T HN 1.315 nan 8.240 nan 0.000 0.472 51 V N 7.095 126.935 119.914 -0.124 0.000 2.304 51 V HA 0.359 4.478 4.120 -0.002 0.000 0.262 51 V C 0.430 176.478 176.094 -0.077 0.000 1.061 51 V CA -0.865 61.362 62.300 -0.122 0.000 0.872 51 V CB 0.646 32.377 31.823 -0.153 0.000 1.077 51 V HN 0.816 nan 8.190 nan 0.000 0.480 52 K N 4.252 124.611 120.400 -0.068 0.000 2.475 52 K HA -0.201 4.118 4.320 -0.002 0.000 0.259 52 K C 1.252 177.830 176.600 -0.037 0.000 1.029 52 K CA 0.990 57.246 56.287 -0.050 0.000 1.137 52 K CB -0.492 31.981 32.500 -0.044 0.000 0.774 52 K HN 1.283 nan 8.250 nan 0.000 0.475 53 A N 1.122 123.921 122.820 -0.035 0.000 2.829 53 A HA -0.224 4.095 4.320 -0.002 0.000 0.267 53 A C -0.263 177.312 177.584 -0.015 0.000 1.370 53 A CA 1.213 53.234 52.037 -0.027 0.000 0.900 53 A CB -1.547 17.436 19.000 -0.029 0.000 1.044 53 A HN 0.410 nan 8.150 nan 0.000 0.691 54 L N -0.713 120.502 121.223 -0.014 0.000 2.436 54 L HA 0.479 4.818 4.340 -0.002 0.000 0.268 54 L C 0.173 177.051 176.870 0.012 0.000 0.974 54 L CA -0.350 54.495 54.840 0.007 0.000 0.826 54 L CB 1.902 43.969 42.059 0.013 0.000 1.291 54 L HN 0.259 nan 8.230 nan 0.000 0.406 55 K N 3.742 124.162 120.400 0.034 0.000 2.298 55 K HA 0.237 4.555 4.320 -0.002 0.000 0.280 55 K C -1.656 175.001 176.600 0.095 0.000 1.032 55 K CA -1.358 54.957 56.287 0.047 0.000 0.958 55 K CB 0.530 33.059 32.500 0.047 0.000 0.978 55 K HN 0.264 nan 8.250 nan 0.000 0.472 56 P HA -0.345 nan 4.420 nan 0.000 0.219 56 P C 0.987 178.475 177.300 0.313 0.000 1.158 56 P CA 1.670 64.945 63.100 0.292 0.000 0.895 56 P CB 0.088 31.978 31.700 0.316 0.000 0.792 57 E N -1.396 118.907 120.200 0.172 0.000 2.118 57 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 57 E C 1.475 178.156 176.600 0.135 0.000 0.992 57 E CA 1.726 58.198 56.400 0.119 0.000 0.804 57 E CB -1.515 28.226 29.700 0.068 0.000 0.741 57 E HN 0.183 nan 8.360 nan 0.000 0.458 58 T N 1.220 115.852 114.554 0.131 0.000 2.777 58 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 58 T C 2.098 176.888 174.700 0.149 0.000 1.040 58 T CA 1.321 63.495 62.100 0.123 0.000 1.141 58 T CB -0.224 68.705 68.868 0.101 0.000 0.868 58 T HN 0.046 nan 8.240 nan 0.000 0.444 59 V N 1.755 121.777 119.914 0.181 0.000 2.332 59 V HA -0.187 3.932 4.120 -0.002 0.000 0.248 59 V C 2.663 178.933 176.094 0.293 0.000 1.055 59 V CA 1.726 64.142 62.300 0.195 0.000 1.038 59 V CB -0.565 31.334 31.823 0.126 0.000 0.651 59 V HN 0.250 nan 8.190 nan 0.000 0.450 60 R N 1.009 121.731 120.500 0.370 0.000 2.092 60 R HA -0.034 4.305 4.340 -0.002 0.000 0.231 60 R C 2.177 178.564 176.300 0.145 0.000 1.119 60 R CA 1.759 58.007 56.100 0.247 0.000 0.970 60 R CB -1.091 29.243 30.300 0.056 0.000 0.864 60 R HN 0.431 nan 8.270 nan 0.000 0.440 61 A N -0.356 122.541 122.820 0.128 0.000 1.948 61 A HA -0.226 4.093 4.320 -0.002 0.000 0.220 61 A C 2.179 179.828 177.584 0.109 0.000 1.177 61 A CA 2.415 54.513 52.037 0.101 0.000 0.636 61 A CB -1.339 17.722 19.000 0.103 0.000 0.815 61 A HN 0.648 nan 8.150 nan 0.000 0.449 62 T N -4.543 110.087 114.554 0.128 0.000 2.995 62 T HA 0.335 4.684 4.350 -0.002 0.000 0.269 62 T C 1.408 176.178 174.700 0.117 0.000 1.091 62 T CA 1.465 63.639 62.100 0.124 0.000 1.128 62 T CB -0.035 68.909 68.868 0.126 0.000 0.891 62 T HN 1.743 nan 8.240 nan 0.000 0.492 63 G N 0.587 109.462 108.800 0.125 0.000 2.198 63 G HA2 0.177 4.136 3.960 -0.002 0.000 0.156 63 G HA3 0.177 4.136 3.960 -0.002 0.000 0.156 63 G C 0.140 175.122 174.900 0.137 0.000 1.012 63 G CA -0.204 44.963 45.100 0.111 0.000 0.692 63 G HN 1.007 nan 8.290 nan 0.000 0.492 64 A N 0.430 123.363 122.820 0.190 0.000 2.409 64 A HA 0.581 4.900 4.320 -0.002 0.000 0.262 64 A C 0.964 178.724 177.584 0.294 0.000 1.113 64 A CA 0.609 52.777 52.037 0.218 0.000 0.790 64 A CB 0.351 19.471 19.000 0.199 0.000 1.046 64 A HN 0.167 nan 8.150 nan 0.000 0.496 65 D N 0.924 121.454 120.400 0.216 0.000 2.366 65 D HA 0.167 4.806 4.640 -0.002 0.000 0.205 65 D C 0.073 176.565 176.300 0.320 0.000 1.022 65 D CA 0.897 55.019 54.000 0.203 0.000 0.868 65 D CB 0.533 41.395 40.800 0.104 0.000 0.953 65 D HN 0.547 nan 8.370 nan 0.000 0.514 66 I N 1.135 121.883 120.570 0.297 0.000 2.710 66 I HA 0.217 4.386 4.170 -0.002 0.000 0.290 66 I C -1.511 174.551 176.117 -0.092 0.000 1.318 66 I CA -0.871 60.567 61.300 0.230 0.000 1.045 66 I CB 1.967 40.011 38.000 0.073 0.000 1.307 66 I HN -0.242 nan 8.210 nan 0.000 0.424 67 I N 5.025 125.381 120.570 -0.356 0.000 2.707 67 I HA 0.601 4.770 4.170 -0.002 0.000 0.309 67 I C -1.582 174.297 176.117 -0.396 0.000 1.001 67 I CA -0.849 60.104 61.300 -0.578 0.000 1.129 67 I CB 2.015 39.395 38.000 -1.032 0.000 1.308 67 I HN 0.614 nan 8.210 nan 0.000 0.466 68 L N 3.155 124.168 121.223 -0.350 0.000 2.329 68 L HA 0.866 5.205 4.340 -0.002 0.000 0.279 68 L C -0.177 176.570 176.870 -0.205 0.000 1.014 68 L CA -0.211 54.477 54.840 -0.254 0.000 0.814 68 L CB 1.567 43.484 42.059 -0.238 0.000 1.257 68 L HN 0.930 nan 8.230 nan 0.000 0.424 69 G N 2.568 111.281 108.800 -0.145 0.000 2.498 69 G HA2 0.251 4.210 3.960 -0.002 0.000 0.312 69 G HA3 0.251 4.210 3.960 -0.002 0.000 0.312 69 G C -1.629 173.257 174.900 -0.023 0.000 1.230 69 G CA -0.666 44.379 45.100 -0.092 0.000 0.968 69 G HN 0.616 nan 8.290 nan 0.000 0.481 70 N N 0.098 118.818 118.700 0.032 0.000 2.443 70 N HA 0.231 4.970 4.740 -0.002 0.000 0.295 70 N C 0.847 176.431 175.510 0.123 0.000 1.076 70 N CA -0.398 52.720 53.050 0.114 0.000 0.919 70 N CB 2.075 40.695 38.487 0.221 0.000 1.176 70 N HN 0.256 nan 8.380 nan 0.000 0.487 71 T N 2.341 116.977 114.554 0.137 0.000 2.735 71 T HA -0.125 4.224 4.350 -0.002 0.000 0.256 71 T C 1.440 176.190 174.700 0.084 0.000 1.042 71 T CA 1.002 63.166 62.100 0.107 0.000 1.147 71 T CB -0.668 68.278 68.868 0.130 0.000 0.865 71 T HN 0.648 nan 8.240 nan 0.000 0.421 72 Y N 2.375 122.689 120.300 0.024 0.000 2.029 72 Y HA -0.368 4.181 4.550 -0.002 0.000 0.269 72 Y C 2.545 178.319 175.900 -0.209 0.000 1.201 72 Y CA 1.994 60.024 58.100 -0.117 0.000 1.115 72 Y CB -0.770 37.560 38.460 -0.218 0.000 0.945 72 Y HN 0.395 nan 8.280 nan 0.000 0.497 73 H N -0.192 118.791 119.070 -0.145 0.000 2.270 73 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 73 H C 2.566 177.783 175.328 -0.185 0.000 1.077 73 H CA 1.993 57.919 56.048 -0.202 0.000 1.294 73 H CB -0.735 29.038 29.762 0.017 0.000 1.371 73 H HN 0.388 nan 8.280 nan 0.000 0.491 74 L N 0.672 121.916 121.223 0.036 0.000 2.043 74 L HA -0.260 4.079 4.340 -0.002 0.000 0.212 74 L C 2.946 179.764 176.870 -0.086 0.000 1.075 74 L CA 1.502 56.337 54.840 -0.009 0.000 0.752 74 L CB -0.517 41.548 42.059 0.010 0.000 0.891 74 L HN 0.301 nan 8.230 nan 0.000 0.432 75 M N -0.239 119.281 119.600 -0.133 0.000 2.082 75 M HA -0.282 4.197 4.480 -0.002 0.000 0.258 75 M C 2.114 178.291 176.300 -0.204 0.000 1.069 75 M CA 2.101 57.308 55.300 -0.155 0.000 1.102 75 M CB -0.112 32.385 32.600 -0.173 0.000 1.336 75 M HN 0.118 nan 8.290 nan 0.000 0.404 76 L N 0.010 121.030 121.223 -0.339 0.000 2.044 76 L HA 0.090 4.429 4.340 -0.002 0.000 0.205 76 L C 1.581 178.346 176.870 -0.175 0.000 1.075 76 L CA 1.524 56.157 54.840 -0.344 0.000 0.747 76 L CB -0.523 41.244 42.059 -0.487 0.000 0.903 76 L HN 0.427 nan 8.230 nan 0.000 0.435 77 R N -0.216 120.211 120.500 -0.122 0.000 2.522 77 R HA 0.243 4.582 4.340 -0.002 0.000 0.283 77 R C -2.271 174.024 176.300 -0.009 0.000 1.074 77 R CA -1.175 54.894 56.100 -0.052 0.000 0.925 77 R CB 1.915 32.195 30.300 -0.033 0.000 1.205 77 R HN -0.198 nan 8.270 nan 0.000 0.436 78 P HA 0.128 nan 4.420 nan 0.000 0.245 78 P C -0.076 177.174 177.300 -0.083 0.000 1.212 78 P CA 0.738 63.819 63.100 -0.032 0.000 0.774 78 P CB 0.463 32.148 31.700 -0.024 0.000 0.999 79 G N -0.421 108.323 108.800 -0.094 0.000 3.069 79 G HA2 0.091 4.050 3.960 -0.002 0.000 0.686 79 G HA3 0.091 4.050 3.960 -0.002 0.000 0.686 79 G C 0.638 175.475 174.900 -0.106 0.000 1.161 79 G CA -0.439 44.605 45.100 -0.092 0.000 0.804 79 G HN 0.191 nan 8.290 nan 0.000 0.608 80 A N 1.574 124.346 122.820 -0.080 0.000 1.842 80 A HA -0.023 4.295 4.320 -0.002 0.000 0.217 80 A C 2.171 179.702 177.584 -0.089 0.000 1.206 80 A CA 2.629 54.622 52.037 -0.074 0.000 0.630 80 A CB -0.628 18.346 19.000 -0.042 0.000 0.839 80 A HN 1.064 nan 8.150 nan 0.000 0.447 81 E N -0.800 119.358 120.200 -0.069 0.000 2.130 81 E HA -0.209 4.140 4.350 -0.002 0.000 0.196 81 E C 2.159 178.702 176.600 -0.095 0.000 0.998 81 E CA 1.565 57.924 56.400 -0.068 0.000 0.806 81 E CB -0.258 29.415 29.700 -0.046 0.000 0.738 81 E HN 0.624 nan 8.360 nan 0.000 0.459 82 R N 0.248 120.679 120.500 -0.115 0.000 2.066 82 R HA -0.081 4.258 4.340 -0.002 0.000 0.232 82 R C 2.278 178.440 176.300 -0.230 0.000 1.131 82 R CA 1.331 57.343 56.100 -0.147 0.000 0.955 82 R CB -0.328 29.885 30.300 -0.145 0.000 0.851 82 R HN 0.174 nan 8.270 nan 0.000 0.432 83 I N 0.915 121.300 120.570 -0.308 0.000 2.163 83 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 83 I C 2.590 178.563 176.117 -0.239 0.000 1.085 83 I CA 1.468 62.509 61.300 -0.432 0.000 1.347 83 I CB -0.454 37.319 38.000 -0.379 0.000 1.044 83 I HN 0.354 nan 8.210 nan 0.000 0.408 84 A N 0.552 123.275 122.820 -0.161 0.000 1.892 84 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 84 A C 2.351 179.881 177.584 -0.091 0.000 1.188 84 A CA 2.155 54.124 52.037 -0.114 0.000 0.631 84 A CB -0.641 18.294 19.000 -0.109 0.000 0.822 84 A HN 0.399 nan 8.150 nan 0.000 0.447 85 K N -0.563 119.781 120.400 -0.093 0.000 2.360 85 K HA 0.009 4.328 4.320 -0.002 0.000 0.201 85 K C 1.195 177.761 176.600 -0.056 0.000 1.046 85 K CA 0.915 57.163 56.287 -0.066 0.000 0.945 85 K CB -0.228 32.234 32.500 -0.062 0.000 0.750 85 K HN 0.517 nan 8.250 nan 0.000 0.464 86 L N -1.169 120.005 121.223 -0.081 0.000 2.585 86 L HA 0.225 4.564 4.340 -0.002 0.000 0.226 86 L C 0.988 177.864 176.870 0.010 0.000 1.113 86 L CA 0.394 55.211 54.840 -0.038 0.000 0.876 86 L CB 0.847 42.859 42.059 -0.078 0.000 1.072 86 L HN 0.413 nan 8.230 nan 0.000 0.468 87 G N -0.786 108.011 108.800 -0.006 0.000 2.151 87 G HA2 0.107 4.066 3.960 -0.002 0.000 0.140 87 G HA3 0.107 4.066 3.960 -0.002 0.000 0.140 87 G C 0.486 175.414 174.900 0.048 0.000 1.020 87 G CA -0.361 44.755 45.100 0.027 0.000 0.688 87 G HN 0.664 nan 8.290 nan 0.000 0.500 88 G N -1.346 107.465 108.800 0.018 0.000 2.722 88 G HA2 0.144 4.103 3.960 -0.002 0.000 0.686 88 G HA3 0.144 4.103 3.960 -0.002 0.000 0.686 88 G C 0.628 175.602 174.900 0.122 0.000 1.282 88 G CA -0.033 45.100 45.100 0.054 0.000 0.817 88 G HN 1.542 nan 8.290 nan 0.000 0.605 89 L N 1.535 122.817 121.223 0.099 0.000 2.010 89 L HA -0.172 4.167 4.340 -0.002 0.000 0.219 89 L C 2.647 179.610 176.870 0.154 0.000 1.077 89 L CA 3.520 58.431 54.840 0.118 0.000 0.773 89 L CB -1.088 40.967 42.059 -0.007 0.000 0.892 89 L HN 0.839 nan 8.230 nan 0.000 0.436 90 H N -1.515 117.647 119.070 0.153 0.000 2.325 90 H HA -0.202 4.353 4.556 -0.002 0.000 0.293 90 H C 2.567 177.985 175.328 0.151 0.000 1.106 90 H CA 2.147 58.296 56.048 0.168 0.000 1.247 90 H CB -0.635 29.203 29.762 0.127 0.000 1.359 90 H HN 0.481 nan 8.280 nan 0.000 0.488 91 S N -0.711 115.148 115.700 0.265 0.000 2.357 91 S HA -0.164 4.304 4.470 -0.002 0.000 0.221 91 S C 2.021 176.744 174.600 0.205 0.000 1.031 91 S CA 0.867 59.180 58.200 0.189 0.000 0.982 91 S CB -0.512 62.778 63.200 0.150 0.000 0.853 91 S HN 0.336 nan 8.310 nan 0.000 0.458 92 F N 3.363 123.346 119.950 0.054 0.000 2.043 92 F HA -0.200 4.325 4.527 -0.002 0.000 0.297 92 F C 2.241 178.060 175.800 0.032 0.000 1.118 92 F CA 2.478 60.496 58.000 0.031 0.000 1.202 92 F CB -0.679 38.329 39.000 0.013 0.000 0.965 92 F HN 0.420 nan 8.300 nan 0.000 0.482 93 M N -1.758 117.841 119.600 -0.001 0.000 2.476 93 M HA 0.376 4.855 4.480 -0.002 0.000 0.262 93 M C 1.374 177.675 176.300 0.003 0.000 1.111 93 M CA 1.180 56.414 55.300 -0.110 0.000 1.127 93 M CB 0.043 32.614 32.600 -0.049 0.000 1.376 93 M HN 0.244 nan 8.290 nan 0.000 0.465 94 G N 1.185 110.039 108.800 0.091 0.000 2.167 94 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.194 94 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.194 94 G C -0.922 174.102 174.900 0.206 0.000 1.027 94 G CA -0.071 45.097 45.100 0.113 0.000 0.717 94 G HN 0.698 nan 8.290 nan 0.000 0.501 95 W N 2.171 123.490 121.300 0.031 0.000 2.463 95 W HA 0.472 5.130 4.660 -0.002 0.000 0.316 95 W C 0.097 176.705 176.519 0.148 0.000 1.004 95 W CA -0.135 57.238 57.345 0.046 0.000 1.309 95 W CB 1.190 30.647 29.460 -0.006 0.000 1.288 95 W HN 0.273 nan 8.180 nan 0.000 0.423 96 D N 3.373 123.688 120.400 -0.142 0.000 2.340 96 D HA 0.014 4.653 4.640 -0.002 0.000 0.220 96 D C 0.677 176.901 176.300 -0.127 0.000 1.039 96 D CA 0.353 54.322 54.000 -0.052 0.000 0.866 96 D CB 0.298 41.035 40.800 -0.106 0.000 0.913 96 D HN 0.196 nan 8.370 nan 0.000 0.523 97 R N 1.043 121.270 120.500 -0.454 0.000 2.541 97 R HA 0.330 4.669 4.340 -0.002 0.000 0.263 97 R C -2.216 174.253 176.300 0.280 0.000 1.112 97 R CA -1.689 54.286 56.100 -0.208 0.000 1.170 97 R CB -0.324 29.725 30.300 -0.419 0.000 1.167 97 R HN 0.082 nan 8.270 nan 0.000 0.582 98 P HA -0.014 nan 4.420 nan 0.000 0.267 98 P C -0.471 177.086 177.300 0.429 0.000 1.201 98 P CA 0.832 64.132 63.100 0.332 0.000 0.775 98 P CB 0.571 32.384 31.700 0.189 0.000 0.854 99 I N 1.921 122.685 120.570 0.323 0.000 2.582 99 I HA 0.360 4.529 4.170 -0.002 0.000 0.292 99 I C -0.097 176.018 176.117 -0.003 0.000 1.066 99 I CA -1.080 60.270 61.300 0.084 0.000 1.053 99 I CB 2.484 40.434 38.000 -0.085 0.000 1.241 99 I HN 0.224 nan 8.210 nan 0.000 0.421 100 L N 6.040 127.195 121.223 -0.114 0.000 2.298 100 L HA 0.537 4.876 4.340 -0.002 0.000 0.284 100 L C -0.068 176.725 176.870 -0.129 0.000 1.013 100 L CA -0.134 54.606 54.840 -0.166 0.000 0.824 100 L CB 1.423 43.295 42.059 -0.311 0.000 1.221 100 L HN 0.718 nan 8.230 nan 0.000 0.418 101 T N -0.067 114.443 114.554 -0.073 0.000 2.799 101 T HA 0.336 4.685 4.350 -0.002 0.000 0.286 101 T C -0.301 174.398 174.700 -0.002 0.000 0.973 101 T CA -0.810 61.273 62.100 -0.027 0.000 1.035 101 T CB 1.507 70.382 68.868 0.012 0.000 0.932 101 T HN 0.584 nan 8.240 nan 0.000 0.469 102 D N 1.497 121.916 120.400 0.031 0.000 2.304 102 D HA 0.249 4.888 4.640 -0.002 0.000 0.247 102 D C 1.496 177.868 176.300 0.120 0.000 1.089 102 D CA -0.178 53.863 54.000 0.069 0.000 0.910 102 D CB 1.313 42.160 40.800 0.080 0.000 1.199 102 D HN 0.561 nan 8.370 nan 0.000 0.426 103 S N 2.117 117.906 115.700 0.148 0.000 2.474 103 S HA 0.102 4.571 4.470 -0.002 0.000 0.235 103 S C 1.717 176.531 174.600 0.356 0.000 0.997 103 S CA 0.566 58.919 58.200 0.254 0.000 0.949 103 S CB -0.223 63.165 63.200 0.313 0.000 0.766 103 S HN 1.048 nan 8.310 nan 0.000 0.517 104 G N 0.128 109.101 108.800 0.288 0.000 2.179 104 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.220 104 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.220 104 G C 0.870 175.941 174.900 0.286 0.000 0.990 104 G CA 0.040 45.343 45.100 0.339 0.000 0.646 104 G HN 0.989 nan 8.290 nan 0.000 0.517 105 G N -0.326 108.561 108.800 0.145 0.000 2.527 105 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.219 105 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.219 105 G C 1.226 176.165 174.900 0.065 0.000 1.117 105 G CA 1.763 46.829 45.100 -0.056 0.000 0.759 105 G HN 0.692 nan 8.290 nan 0.000 0.556 106 Y N 0.485 120.787 120.300 0.002 0.000 2.314 106 Y HA 0.085 4.634 4.550 -0.002 0.000 0.294 106 Y C 2.700 178.594 175.900 -0.011 0.000 1.119 106 Y CA 1.058 59.156 58.100 -0.005 0.000 1.179 106 Y CB 0.112 38.578 38.460 0.009 0.000 1.025 106 Y HN 0.168 nan 8.280 nan 0.000 0.541 107 Q N -0.251 119.526 119.800 -0.038 0.000 2.291 107 Q HA -0.074 4.265 4.340 -0.002 0.000 0.205 107 Q C 2.245 178.188 176.000 -0.094 0.000 0.970 107 Q CA 1.267 56.929 55.803 -0.234 0.000 0.876 107 Q CB -0.527 27.913 28.738 -0.496 0.000 0.935 107 Q HN 0.407 nan 8.270 nan 0.000 0.455 108 V N -0.091 119.828 119.914 0.009 0.000 2.626 108 V HA -0.056 4.063 4.120 -0.002 0.000 0.252 108 V C 1.335 177.394 176.094 -0.059 0.000 1.067 108 V CA 1.121 63.423 62.300 0.002 0.000 1.081 108 V CB -0.349 31.464 31.823 -0.016 0.000 0.686 108 V HN 0.398 nan 8.190 nan 0.000 0.468 109 M N 0.841 120.354 119.600 -0.144 0.000 2.634 109 M HA 0.352 4.831 4.480 -0.002 0.000 0.211 109 M C 0.270 176.379 176.300 -0.318 0.000 1.019 109 M CA 0.587 55.786 55.300 -0.167 0.000 0.834 109 M CB 0.625 33.160 32.600 -0.107 0.000 1.376 109 M HN 0.418 nan 8.290 nan 0.000 0.465 110 S N 1.522 117.061 115.700 -0.268 0.000 1.775 110 S HA 0.076 4.545 4.470 -0.002 0.000 0.162 110 S C 0.238 174.723 174.600 -0.192 0.000 0.678 110 S CA -0.314 57.713 58.200 -0.289 0.000 1.725 110 S CB -0.269 62.606 63.200 -0.541 0.000 1.064 110 S HN 0.551 nan 8.310 nan 0.000 0.410 111 L N 2.840 123.955 121.223 -0.179 0.000 3.069 111 L HA 0.391 4.730 4.340 -0.002 0.000 0.271 111 L C 2.022 178.884 176.870 -0.013 0.000 1.201 111 L CA 0.563 55.327 54.840 -0.127 0.000 1.015 111 L CB 0.707 42.599 42.059 -0.279 0.000 1.371 111 L HN 0.493 nan 8.230 nan 0.000 0.574 112 S N -0.930 114.754 115.700 -0.027 0.000 2.423 112 S HA -0.225 4.244 4.470 -0.002 0.000 0.238 112 S C 1.996 176.613 174.600 0.030 0.000 1.028 112 S CA 1.593 59.798 58.200 0.008 0.000 1.000 112 S CB -0.392 62.797 63.200 -0.019 0.000 0.797 112 S HN 0.443 nan 8.310 nan 0.000 0.487 113 S N 3.218 118.928 115.700 0.018 0.000 2.392 113 S HA -0.138 4.331 4.470 -0.002 0.000 0.225 113 S C 1.233 175.866 174.600 0.056 0.000 1.041 113 S CA 1.768 59.985 58.200 0.029 0.000 1.100 113 S CB -0.815 62.398 63.200 0.022 0.000 1.029 113 S HN 0.679 nan 8.310 nan 0.000 0.424 114 L N 0.814 122.084 121.223 0.078 0.000 2.888 114 L HA 0.492 4.831 4.340 -0.002 0.000 0.237 114 L C 0.282 177.268 176.870 0.193 0.000 1.288 114 L CA 0.055 54.965 54.840 0.116 0.000 1.110 114 L CB -1.052 41.075 42.059 0.113 0.000 1.441 114 L HN 0.017 nan 8.230 nan 0.000 0.474 115 T N 0.435 115.085 114.554 0.159 0.000 2.887 115 T HA 0.536 4.885 4.350 -0.002 0.000 0.288 115 T C -0.814 173.923 174.700 0.061 0.000 1.021 115 T CA -0.681 61.510 62.100 0.152 0.000 1.000 115 T CB 1.576 70.506 68.868 0.103 0.000 1.034 115 T HN 0.365 nan 8.240 nan 0.000 0.467 116 K N 3.988 124.403 120.400 0.026 0.000 2.559 116 K HA 0.368 4.687 4.320 -0.002 0.000 0.249 116 K C -0.402 176.198 176.600 0.001 0.000 0.958 116 K CA -0.530 55.770 56.287 0.021 0.000 0.901 116 K CB 0.920 33.443 32.500 0.038 0.000 1.124 116 K HN 0.645 nan 8.250 nan 0.000 0.437 117 Q N 1.400 121.213 119.800 0.021 0.000 2.312 117 Q HA 0.282 4.621 4.340 -0.002 0.000 0.236 117 Q C 0.027 176.077 176.000 0.083 0.000 0.965 117 Q CA -0.318 55.523 55.803 0.063 0.000 0.894 117 Q CB 1.678 30.462 28.738 0.077 0.000 1.225 117 Q HN 0.838 nan 8.270 nan 0.000 0.478 118 S N -0.120 115.668 115.700 0.147 0.000 4.261 118 S HA 0.208 4.677 4.470 -0.002 0.000 0.262 118 S C 0.340 175.077 174.600 0.227 0.000 1.063 118 S CA -0.338 57.944 58.200 0.137 0.000 1.355 118 S CB 0.484 63.744 63.200 0.101 0.000 1.629 118 S HN 0.612 nan 8.310 nan 0.000 0.658 119 E N 0.574 120.917 120.200 0.238 0.000 2.444 119 E HA 0.249 4.598 4.350 -0.002 0.000 0.209 119 E C 1.580 178.433 176.600 0.421 0.000 0.806 119 E CA 0.660 57.260 56.400 0.334 0.000 1.240 119 E CB 0.014 29.824 29.700 0.183 0.000 1.238 119 E HN 0.617 nan 8.360 nan 0.000 0.591 120 E N -0.145 120.180 120.200 0.208 0.000 2.150 120 E HA 0.030 4.379 4.350 -0.002 0.000 0.193 120 E C 0.811 177.383 176.600 -0.048 0.000 0.985 120 E CA 1.153 57.604 56.400 0.085 0.000 0.814 120 E CB 0.119 29.836 29.700 0.029 0.000 0.752 120 E HN 0.232 nan 8.360 nan 0.000 0.466 121 G N -1.045 107.749 108.800 -0.011 0.000 2.399 121 G HA2 0.225 4.184 3.960 -0.002 0.000 0.256 121 G HA3 0.225 4.184 3.960 -0.002 0.000 0.256 121 G C -1.631 173.238 174.900 -0.051 0.000 1.236 121 G CA -0.231 44.716 45.100 -0.256 0.000 0.914 121 G HN 0.026 nan 8.290 nan 0.000 0.482 122 V N 1.389 121.201 119.914 -0.171 0.000 2.409 122 V HA 0.542 4.661 4.120 -0.002 0.000 0.290 122 V C -0.243 175.612 176.094 -0.398 0.000 1.017 122 V CA -0.504 61.667 62.300 -0.214 0.000 0.841 122 V CB 1.220 32.890 31.823 -0.255 0.000 1.003 122 V HN 0.768 nan 8.190 nan 0.000 0.426 123 T N 7.030 121.466 114.554 -0.197 0.000 2.727 123 T HA 0.622 4.971 4.350 -0.002 0.000 0.298 123 T C -0.346 174.399 174.700 0.075 0.000 0.942 123 T CA -0.022 62.053 62.100 -0.043 0.000 0.997 123 T CB -0.151 68.732 68.868 0.026 0.000 0.917 123 T HN 0.527 nan 8.240 nan 0.000 0.487 124 F N -0.201 119.818 119.950 0.114 0.000 2.611 124 F HA 0.714 5.240 4.527 -0.001 0.000 0.324 124 F C -0.165 175.730 175.800 0.158 0.000 1.061 124 F CA -1.942 56.129 58.000 0.118 0.000 0.954 124 F CB 1.719 40.773 39.000 0.091 0.000 1.301 124 F HN 0.048 nan 8.300 nan 0.000 0.482 125 K N 1.176 121.771 120.400 0.325 0.000 2.234 125 K HA 0.215 4.534 4.320 -0.002 0.000 0.282 125 K C -0.088 176.583 176.600 0.119 0.000 1.039 125 K CA -0.568 55.835 56.287 0.193 0.000 0.928 125 K CB 1.617 34.201 32.500 0.140 0.000 1.039 125 K HN 0.637 nan 8.250 nan 0.000 0.470 126 S N 3.072 118.817 115.700 0.076 0.000 2.596 126 S HA -0.086 4.382 4.470 -0.002 0.000 0.298 126 S C 1.435 176.034 174.600 -0.003 0.000 1.255 126 S CA -0.515 57.668 58.200 -0.030 0.000 1.083 126 S CB 0.083 63.223 63.200 -0.101 0.000 0.837 126 S HN 0.759 nan 8.310 nan 0.000 0.499 127 H N 4.614 123.691 119.070 0.012 0.000 2.560 127 H HA -0.042 4.513 4.556 -0.002 0.000 0.283 127 H C 0.912 176.255 175.328 0.026 0.000 1.028 127 H CA 1.517 57.584 56.048 0.031 0.000 1.221 127 H CB -0.263 29.536 29.762 0.061 0.000 1.363 127 H HN 0.658 nan 8.280 nan 0.000 0.594 128 L N -2.593 118.392 121.223 -0.397 0.000 3.066 128 L HA 0.407 4.746 4.340 -0.002 0.000 0.272 128 L C 1.303 178.078 176.870 -0.158 0.000 1.101 128 L CA 0.520 55.197 54.840 -0.273 0.000 1.022 128 L CB -0.075 41.752 42.059 -0.385 0.000 1.600 128 L HN -0.073 nan 8.230 nan 0.000 0.559 129 D N 0.235 120.541 120.400 -0.158 0.000 2.323 129 D HA 0.301 4.940 4.640 -0.002 0.000 0.218 129 D C 1.923 178.207 176.300 -0.027 0.000 0.973 129 D CA 1.725 55.678 54.000 -0.078 0.000 0.890 129 D CB 0.470 41.227 40.800 -0.073 0.000 1.011 129 D HN 0.438 nan 8.370 nan 0.000 0.499 130 G N -0.038 108.754 108.800 -0.012 0.000 2.241 130 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.244 130 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.244 130 G C 0.678 175.612 174.900 0.056 0.000 0.998 130 G CA 0.763 45.878 45.100 0.025 0.000 0.621 130 G HN 0.663 nan 8.290 nan 0.000 0.519 131 S N -0.205 115.538 115.700 0.073 0.000 2.680 131 S HA 0.503 4.972 4.470 -0.002 0.000 0.249 131 S C 0.425 175.127 174.600 0.169 0.000 1.358 131 S CA 0.550 58.814 58.200 0.107 0.000 0.963 131 S CB 1.015 64.305 63.200 0.151 0.000 0.984 131 S HN 0.705 nan 8.310 nan 0.000 0.584 132 R N 0.280 120.856 120.500 0.126 0.000 2.561 132 R HA 0.501 4.840 4.340 -0.002 0.000 0.297 132 R C -1.757 174.576 176.300 0.054 0.000 0.969 132 R CA -0.499 55.692 56.100 0.151 0.000 0.879 132 R CB 1.072 31.410 30.300 0.063 0.000 1.178 132 R HN 0.826 nan 8.270 nan 0.000 0.445 133 H N 1.984 121.138 119.070 0.139 0.000 2.771 133 H HA 0.308 4.862 4.556 -0.002 0.000 0.361 133 H C -0.663 174.778 175.328 0.188 0.000 1.108 133 H CA -0.640 55.489 56.048 0.135 0.000 1.201 133 H CB 1.908 31.741 29.762 0.118 0.000 1.681 133 H HN 0.134 nan 8.280 nan 0.000 0.534 134 M N 3.669 123.367 119.600 0.164 0.000 2.152 134 M HA 0.228 4.707 4.480 -0.002 0.000 0.354 134 M C -1.384 174.911 176.300 -0.007 0.000 1.173 134 M CA -1.093 54.239 55.300 0.053 0.000 1.110 134 M CB -0.161 32.431 32.600 -0.014 0.000 1.366 134 M HN 0.489 nan 8.290 nan 0.000 0.415 135 L N 5.667 126.866 121.223 -0.041 0.000 2.261 135 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 135 L C -0.165 176.332 176.870 -0.622 0.000 1.059 135 L CA 0.309 55.018 54.840 -0.219 0.000 0.816 135 L CB 0.536 42.578 42.059 -0.028 0.000 1.191 135 L HN 0.751 nan 8.230 nan 0.000 0.431 136 S N 4.041 119.368 115.700 -0.622 0.000 2.664 136 S HA 0.661 5.130 4.470 -0.002 0.000 0.304 136 S C -2.132 171.957 174.600 -0.852 0.000 1.099 136 S CA -1.408 56.350 58.200 -0.737 0.000 1.003 136 S CB 1.410 64.382 63.200 -0.380 0.000 1.092 136 S HN 0.418 nan 8.310 nan 0.000 0.525 137 P HA -0.154 nan 4.420 nan 0.000 0.216 137 P C 1.210 178.399 177.300 -0.185 0.000 1.150 137 P CA 1.325 64.226 63.100 -0.331 0.000 0.843 137 P CB 0.061 31.682 31.700 -0.133 0.000 0.787 138 E N -0.431 119.661 120.200 -0.179 0.000 2.015 138 E HA -0.193 4.155 4.350 -0.002 0.000 0.191 138 E C 2.137 178.681 176.600 -0.094 0.000 0.991 138 E CA 1.181 57.527 56.400 -0.091 0.000 0.802 138 E CB -0.909 28.744 29.700 -0.078 0.000 0.759 138 E HN 0.118 nan 8.360 nan 0.000 0.447 139 R N 1.488 121.897 120.500 -0.151 0.000 2.073 139 R HA -0.084 4.255 4.340 -0.002 0.000 0.234 139 R C 2.465 178.704 176.300 -0.102 0.000 1.134 139 R CA 1.946 57.977 56.100 -0.116 0.000 0.952 139 R CB -1.075 29.143 30.300 -0.137 0.000 0.850 139 R HN 0.139 nan 8.270 nan 0.000 0.433 140 S N -0.220 115.363 115.700 -0.196 0.000 2.372 140 S HA -0.124 4.345 4.470 -0.002 0.000 0.227 140 S C 1.904 176.511 174.600 0.011 0.000 1.044 140 S CA 1.596 59.732 58.200 -0.107 0.000 1.050 140 S CB -0.320 62.775 63.200 -0.175 0.000 0.901 140 S HN 0.380 nan 8.310 nan 0.000 0.447 141 I N 1.571 122.158 120.570 0.028 0.000 2.361 141 I HA -0.111 4.058 4.170 -0.002 0.000 0.251 141 I C 2.541 178.729 176.117 0.118 0.000 1.133 141 I CA 1.514 62.878 61.300 0.107 0.000 1.413 141 I CB -1.351 36.728 38.000 0.131 0.000 1.073 141 I HN 0.595 nan 8.210 nan 0.000 0.424 142 E N 1.537 121.778 120.200 0.069 0.000 2.046 142 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 142 E C 2.415 179.081 176.600 0.109 0.000 0.982 142 E CA 0.924 57.381 56.400 0.095 0.000 0.800 142 E CB 0.031 29.757 29.700 0.043 0.000 0.756 142 E HN 0.388 nan 8.360 nan 0.000 0.449 143 I N 1.111 121.714 120.570 0.056 0.000 2.127 143 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 143 I C 2.663 178.813 176.117 0.054 0.000 1.075 143 I CA 1.586 62.907 61.300 0.035 0.000 1.334 143 I CB -0.420 37.590 38.000 0.017 0.000 1.040 143 I HN 0.254 nan 8.210 nan 0.000 0.405 144 Q N -0.561 119.291 119.800 0.087 0.000 2.234 144 Q HA -0.296 4.043 4.340 -0.002 0.000 0.206 144 Q C 2.085 178.169 176.000 0.140 0.000 0.980 144 Q CA 1.841 57.708 55.803 0.105 0.000 0.869 144 Q CB -0.336 28.478 28.738 0.127 0.000 0.912 144 Q HN 0.583 nan 8.270 nan 0.000 0.436 145 H N 0.623 119.734 119.070 0.068 0.000 2.333 145 H HA -0.033 4.522 4.556 -0.002 0.000 0.302 145 H C 1.778 177.131 175.328 0.041 0.000 1.075 145 H CA 1.319 57.403 56.048 0.060 0.000 1.348 145 H CB -0.220 29.562 29.762 0.035 0.000 1.393 145 H HN 0.107 nan 8.280 nan 0.000 0.509 146 L N -0.051 121.078 121.223 -0.157 0.000 2.013 146 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 146 L C 2.621 179.400 176.870 -0.153 0.000 1.073 146 L CA 1.441 56.155 54.840 -0.210 0.000 0.753 146 L CB -0.565 41.443 42.059 -0.084 0.000 0.890 146 L HN 0.309 nan 8.230 nan 0.000 0.432 147 L N -0.518 120.665 121.223 -0.066 0.000 2.083 147 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 147 L C 1.567 178.456 176.870 0.031 0.000 1.083 147 L CA 1.059 55.885 54.840 -0.023 0.000 0.752 147 L CB -0.819 41.241 42.059 0.001 0.000 0.899 147 L HN 0.596 nan 8.230 nan 0.000 0.433 148 G N 0.202 109.022 108.800 0.033 0.000 2.140 148 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.211 148 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.211 148 G C 0.331 175.381 174.900 0.250 0.000 1.013 148 G CA 0.220 45.388 45.100 0.112 0.000 0.705 148 G HN 0.469 nan 8.290 nan 0.000 0.508 149 S N -0.712 115.104 115.700 0.193 0.000 2.560 149 S HA 0.388 4.857 4.470 -0.002 0.000 0.284 149 S C 0.917 175.646 174.600 0.215 0.000 1.327 149 S CA 0.826 59.146 58.200 0.199 0.000 1.055 149 S CB 1.268 64.528 63.200 0.100 0.000 0.868 149 S HN 0.244 nan 8.310 nan 0.000 0.506 150 D N 1.596 122.127 120.400 0.219 0.000 2.183 150 D HA 0.215 4.854 4.640 -0.002 0.000 0.205 150 D C 0.062 176.439 176.300 0.128 0.000 0.962 150 D CA 0.851 54.960 54.000 0.182 0.000 0.849 150 D CB -0.009 40.906 40.800 0.190 0.000 0.978 150 D HN 0.585 nan 8.370 nan 0.000 0.488 151 I N 1.506 122.095 120.570 0.031 0.000 2.382 151 I HA 0.213 4.382 4.170 -0.002 0.000 0.285 151 I C -0.846 175.196 176.117 -0.126 0.000 1.007 151 I CA -0.723 60.507 61.300 -0.117 0.000 1.142 151 I CB 2.054 39.856 38.000 -0.329 0.000 1.289 151 I HN -0.260 nan 8.210 nan 0.000 0.453 152 V N 6.965 126.824 119.914 -0.090 0.000 2.439 152 V HA 0.375 4.494 4.120 -0.002 0.000 0.282 152 V C 0.378 176.408 176.094 -0.107 0.000 1.039 152 V CA -0.517 61.754 62.300 -0.049 0.000 0.913 152 V CB 1.505 33.355 31.823 0.044 0.000 0.983 152 V HN 0.574 nan 8.190 nan 0.000 0.460 153 M N 3.730 123.301 119.600 -0.049 0.000 2.264 153 M HA 0.531 5.009 4.480 -0.002 0.000 0.352 153 M C 0.374 176.674 176.300 0.000 0.000 1.173 153 M CA -0.435 54.845 55.300 -0.033 0.000 1.075 153 M CB 1.267 33.870 32.600 0.006 0.000 1.621 153 M HN 0.736 nan 8.290 nan 0.000 0.457 154 A N 2.675 125.460 122.820 -0.059 0.000 2.429 154 A HA 0.276 4.595 4.320 -0.002 0.000 0.242 154 A C -0.534 177.120 177.584 0.117 0.000 1.088 154 A CA -0.171 51.872 52.037 0.010 0.000 0.784 154 A CB 0.028 18.957 19.000 -0.119 0.000 1.038 154 A HN 0.674 nan 8.150 nan 0.000 0.501 155 F N 2.432 122.410 119.950 0.046 0.000 2.413 155 F HA 0.366 4.891 4.527 -0.002 0.000 0.359 155 F C 0.281 176.202 175.800 0.201 0.000 1.122 155 F CA -0.913 57.120 58.000 0.055 0.000 1.160 155 F CB 0.398 39.358 39.000 -0.067 0.000 1.146 155 F HN 0.719 nan 8.300 nan 0.000 0.514 156 D N 4.233 124.390 120.400 -0.405 0.000 2.689 156 D HA 0.269 4.908 4.640 -0.002 0.000 0.255 156 D C -1.338 174.768 176.300 -0.323 0.000 1.113 156 D CA -0.554 53.328 54.000 -0.197 0.000 1.115 156 D CB 1.537 42.274 40.800 -0.105 0.000 1.334 156 D HN 0.479 nan 8.370 nan 0.000 0.621 157 E N 0.058 120.189 120.200 -0.114 0.000 2.373 157 E HA 0.228 4.577 4.350 -0.002 0.000 0.251 157 E C -1.289 175.281 176.600 -0.051 0.000 0.923 157 E CA -0.645 55.712 56.400 -0.072 0.000 0.798 157 E CB 1.407 31.095 29.700 -0.019 0.000 1.303 157 E HN 0.531 nan 8.360 nan 0.000 0.412 158 C N 4.622 123.908 119.300 -0.023 0.000 2.648 158 C HA 0.163 4.622 4.460 -0.002 0.000 0.406 158 C C 0.535 175.534 174.990 0.015 0.000 1.406 158 C CA 0.263 59.292 59.018 0.018 0.000 1.610 158 C CB -1.220 26.579 27.740 0.098 0.000 2.451 158 C HN 0.576 nan 8.230 nan 0.000 0.608 159 T N 10.513 125.079 114.554 0.021 0.000 2.779 159 T HA 0.251 4.600 4.350 -0.002 0.000 0.296 159 T C -1.789 172.954 174.700 0.071 0.000 0.938 159 T CA -0.290 61.833 62.100 0.038 0.000 1.119 159 T CB 0.562 69.462 68.868 0.053 0.000 0.891 159 T HN 0.695 nan 8.240 nan 0.000 0.526 160 P HA 0.108 nan 4.420 nan 0.000 0.271 160 P C -1.172 176.229 177.300 0.169 0.000 1.244 160 P CA -0.389 62.765 63.100 0.090 0.000 0.793 160 P CB 0.590 32.317 31.700 0.044 0.000 0.984 161 Y N 0.430 120.737 120.300 0.012 0.000 2.442 161 Y HA 0.489 5.038 4.550 -0.002 0.000 0.344 161 Y C -2.247 173.659 175.900 0.011 0.000 0.976 161 Y CA -2.225 55.881 58.100 0.010 0.000 1.040 161 Y CB 0.675 39.135 38.460 -0.000 0.000 1.228 161 Y HN 0.317 nan 8.280 nan 0.000 0.451 162 P HA 0.750 nan 4.420 nan 0.000 0.277 162 P C -1.750 175.440 177.300 -0.184 0.000 1.271 162 P CA -0.595 62.029 63.100 -0.793 0.000 0.795 162 P CB 0.963 32.243 31.700 -0.699 0.000 1.101 163 A N -0.326 122.476 122.820 -0.030 0.000 2.540 163 A HA 0.571 4.890 4.320 -0.002 0.000 0.297 163 A C -0.274 177.427 177.584 0.196 0.000 1.056 163 A CA -0.598 51.496 52.037 0.095 0.000 0.700 163 A CB 0.579 19.672 19.000 0.155 0.000 1.280 163 A HN 0.601 nan 8.150 nan 0.000 0.398 164 T N 0.402 115.021 114.554 0.108 0.000 2.898 164 T HA 0.428 4.777 4.350 -0.002 0.000 0.301 164 T C -1.838 172.858 174.700 -0.006 0.000 1.049 164 T CA -1.100 61.044 62.100 0.073 0.000 1.095 164 T CB 0.591 69.461 68.868 0.004 0.000 0.976 164 T HN 0.245 nan 8.240 nan 0.000 0.539 165 P HA -0.088 nan 4.420 nan 0.000 0.223 165 P C 1.240 178.399 177.300 -0.235 0.000 1.140 165 P CA 0.780 63.566 63.100 -0.523 0.000 0.783 165 P CB -0.031 31.296 31.700 -0.622 0.000 0.759 166 S N -0.318 115.308 115.700 -0.124 0.000 2.331 166 S HA -0.088 4.381 4.470 -0.002 0.000 0.208 166 S C 1.862 176.429 174.600 -0.053 0.000 1.032 166 S CA 1.046 59.198 58.200 -0.080 0.000 0.991 166 S CB -0.649 62.518 63.200 -0.055 0.000 0.980 166 S HN 0.080 nan 8.310 nan 0.000 0.433 167 R N 1.816 122.302 120.500 -0.024 0.000 2.117 167 R HA -0.001 4.338 4.340 -0.002 0.000 0.243 167 R C 2.380 178.684 176.300 0.006 0.000 1.143 167 R CA 1.210 57.304 56.100 -0.011 0.000 0.968 167 R CB -0.918 29.387 30.300 0.008 0.000 0.863 167 R HN 0.450 nan 8.270 nan 0.000 0.444 168 A N 0.596 123.445 122.820 0.048 0.000 1.958 168 A HA -0.232 4.087 4.320 -0.002 0.000 0.221 168 A C 2.279 179.887 177.584 0.041 0.000 1.178 168 A CA 2.155 54.261 52.037 0.115 0.000 0.642 168 A CB -0.811 18.321 19.000 0.221 0.000 0.816 168 A HN 0.434 nan 8.150 nan 0.000 0.453 169 A N -1.809 120.994 122.820 -0.028 0.000 1.924 169 A HA 0.200 4.519 4.320 -0.002 0.000 0.211 169 A C 2.363 179.909 177.584 -0.064 0.000 1.198 169 A CA 1.368 53.378 52.037 -0.046 0.000 0.657 169 A CB -0.646 18.311 19.000 -0.072 0.000 0.852 169 A HN 0.408 nan 8.150 nan 0.000 0.454 170 S N 0.052 115.710 115.700 -0.070 0.000 2.378 170 S HA -0.213 4.256 4.470 -0.002 0.000 0.221 170 S C 2.364 176.883 174.600 -0.136 0.000 1.037 170 S CA 1.841 59.985 58.200 -0.093 0.000 1.069 170 S CB -0.555 62.599 63.200 -0.078 0.000 1.006 170 S HN 0.690 nan 8.310 nan 0.000 0.423 171 S N 1.250 116.878 115.700 -0.120 0.000 2.368 171 S HA -0.223 4.246 4.470 -0.002 0.000 0.226 171 S C 1.983 176.473 174.600 -0.185 0.000 1.044 171 S CA 1.843 59.945 58.200 -0.163 0.000 1.062 171 S CB -0.538 62.609 63.200 -0.088 0.000 0.931 171 S HN 0.399 nan 8.310 nan 0.000 0.440 172 M N 1.375 120.913 119.600 -0.103 0.000 2.115 172 M HA -0.157 4.322 4.480 -0.002 0.000 0.258 172 M C 1.989 178.222 176.300 -0.111 0.000 1.071 172 M CA 2.239 57.492 55.300 -0.079 0.000 1.100 172 M CB -1.475 31.113 32.600 -0.020 0.000 1.292 172 M HN 0.475 nan 8.290 nan 0.000 0.415 173 E N -0.571 119.564 120.200 -0.108 0.000 2.085 173 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 173 E C 2.179 178.667 176.600 -0.187 0.000 0.994 173 E CA 1.567 57.902 56.400 -0.109 0.000 0.801 173 E CB -0.397 29.250 29.700 -0.089 0.000 0.743 173 E HN 0.526 nan 8.360 nan 0.000 0.453 174 R N 0.706 121.023 120.500 -0.305 0.000 2.096 174 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 174 R C 2.243 178.077 176.300 -0.776 0.000 1.127 174 R CA 1.464 57.230 56.100 -0.558 0.000 0.968 174 R CB -0.002 29.880 30.300 -0.697 0.000 0.861 174 R HN 0.003 nan 8.270 nan 0.000 0.440 175 S N 0.403 115.786 115.700 -0.528 0.000 2.382 175 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 175 S C 1.836 176.411 174.600 -0.041 0.000 1.027 175 S CA 1.158 59.188 58.200 -0.283 0.000 0.991 175 S CB -0.028 63.078 63.200 -0.157 0.000 0.823 175 S HN 0.279 nan 8.310 nan 0.000 0.469 176 M N 1.354 120.924 119.600 -0.051 0.000 2.099 176 M HA 0.045 4.524 4.480 -0.002 0.000 0.262 176 M C 2.058 178.418 176.300 0.100 0.000 1.067 176 M CA 1.271 56.603 55.300 0.053 0.000 1.124 176 M CB -1.315 31.307 32.600 0.036 0.000 1.353 176 M HN 0.246 nan 8.290 nan 0.000 0.410 177 R N -0.755 119.761 120.500 0.027 0.000 2.103 177 R HA -0.218 4.121 4.340 -0.002 0.000 0.242 177 R C 2.123 178.586 176.300 0.273 0.000 1.142 177 R CA 1.665 57.822 56.100 0.095 0.000 0.960 177 R CB -0.419 29.891 30.300 0.017 0.000 0.858 177 R HN 0.415 nan 8.270 nan 0.000 0.439 178 W N 0.344 121.704 121.300 0.100 0.000 2.388 178 W HA 0.044 4.704 4.660 -0.001 0.000 0.294 178 W C 2.462 179.075 176.519 0.156 0.000 1.212 178 W CA 0.410 57.840 57.345 0.140 0.000 1.271 178 W CB -0.998 28.562 29.460 0.168 0.000 1.126 178 W HN 0.178 nan 8.180 nan 0.000 0.535 179 A N 0.422 123.463 122.820 0.367 0.000 1.978 179 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 179 A C 2.034 179.850 177.584 0.388 0.000 1.170 179 A CA 2.454 54.695 52.037 0.340 0.000 0.636 179 A CB -0.598 18.583 19.000 0.301 0.000 0.810 179 A HN 0.155 nan 8.150 nan 0.000 0.448 180 K N 0.052 120.622 120.400 0.284 0.000 2.076 180 K HA -0.010 4.309 4.320 -0.002 0.000 0.204 180 K C 2.028 178.738 176.600 0.182 0.000 1.051 180 K CA 1.417 57.822 56.287 0.197 0.000 0.949 180 K CB -0.343 32.242 32.500 0.142 0.000 0.726 180 K HN 0.427 nan 8.250 nan 0.000 0.443 181 R N 0.079 120.702 120.500 0.206 0.000 2.105 181 R HA -0.042 4.297 4.340 -0.002 0.000 0.239 181 R C 2.390 178.784 176.300 0.158 0.000 1.135 181 R CA 1.563 57.761 56.100 0.163 0.000 0.967 181 R CB -0.326 30.075 30.300 0.168 0.000 0.861 181 R HN 0.143 nan 8.270 nan 0.000 0.442 182 S N 0.476 116.300 115.700 0.208 0.000 2.343 182 S HA -0.175 4.294 4.470 -0.002 0.000 0.219 182 S C 1.801 176.546 174.600 0.241 0.000 1.033 182 S CA 1.408 59.736 58.200 0.213 0.000 1.014 182 S CB -0.246 63.097 63.200 0.239 0.000 0.915 182 S HN 0.223 nan 8.310 nan 0.000 0.435 183 R N 1.847 122.503 120.500 0.260 0.000 2.133 183 R HA -0.178 4.161 4.340 -0.002 0.000 0.245 183 R C 1.569 177.984 176.300 0.192 0.000 1.137 183 R CA 2.302 58.528 56.100 0.210 0.000 0.947 183 R CB -0.943 29.380 30.300 0.039 0.000 0.865 183 R HN 0.295 nan 8.270 nan 0.000 0.437 184 D N -0.159 120.318 120.400 0.128 0.000 2.104 184 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 184 D C 1.787 178.137 176.300 0.084 0.000 0.994 184 D CA 1.895 55.947 54.000 0.087 0.000 0.830 184 D CB -0.602 40.238 40.800 0.067 0.000 0.959 184 D HN 0.453 nan 8.370 nan 0.000 0.452 185 A N 0.399 123.282 122.820 0.105 0.000 1.902 185 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 185 A C 2.150 179.789 177.584 0.091 0.000 1.181 185 A CA 1.106 53.190 52.037 0.078 0.000 0.623 185 A CB -1.105 17.946 19.000 0.084 0.000 0.818 185 A HN 0.283 nan 8.150 nan 0.000 0.443 186 F N 0.767 120.729 119.950 0.020 0.000 2.269 186 F HA -0.152 4.373 4.527 -0.002 0.000 0.301 186 F C 1.425 177.218 175.800 -0.012 0.000 1.082 186 F CA 1.886 59.895 58.000 0.015 0.000 1.360 186 F CB 0.126 39.162 39.000 0.059 0.000 1.041 186 F HN 0.252 nan 8.300 nan 0.000 0.512 187 D N -0.746 119.656 120.400 0.003 0.000 2.354 187 D HA -0.054 4.585 4.640 -0.002 0.000 0.209 187 D C 2.385 178.616 176.300 -0.116 0.000 1.015 187 D CA 1.027 54.970 54.000 -0.094 0.000 0.867 187 D CB 0.039 40.848 40.800 0.016 0.000 0.933 187 D HN 0.390 nan 8.370 nan 0.000 0.520 188 S N 0.665 116.310 115.700 -0.093 0.000 2.368 188 S HA -0.107 4.362 4.470 -0.002 0.000 0.225 188 S C 1.244 175.761 174.600 -0.138 0.000 1.030 188 S CA 0.480 58.627 58.200 -0.089 0.000 0.999 188 S CB -0.094 63.068 63.200 -0.063 0.000 0.844 188 S HN 0.070 nan 8.310 nan 0.000 0.459 189 R N 1.941 122.308 120.500 -0.221 0.000 2.229 189 R HA 0.313 4.652 4.340 -0.002 0.000 0.328 189 R C 1.201 177.336 176.300 -0.274 0.000 1.009 189 R CA -0.251 55.686 56.100 -0.272 0.000 0.864 189 R CB 1.037 31.061 30.300 -0.461 0.000 1.085 189 R HN 0.574 nan 8.270 nan 0.000 0.453 190 K N 2.632 122.922 120.400 -0.183 0.000 2.366 190 K HA -0.093 4.226 4.320 -0.002 0.000 0.198 190 K C 1.255 177.775 176.600 -0.133 0.000 1.044 190 K CA 1.008 57.204 56.287 -0.151 0.000 0.973 190 K CB 0.303 32.749 32.500 -0.089 0.000 0.767 190 K HN 0.553 nan 8.250 nan 0.000 0.475 191 E N 1.243 121.371 120.200 -0.119 0.000 2.106 191 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 191 E C 2.098 178.671 176.600 -0.045 0.000 0.984 191 E CA 1.190 57.566 56.400 -0.040 0.000 0.806 191 E CB 0.126 29.852 29.700 0.042 0.000 0.750 191 E HN 0.583 nan 8.360 nan 0.000 0.458 192 Q N -0.436 119.258 119.800 -0.175 0.000 2.204 192 Q HA 0.018 4.357 4.340 -0.002 0.000 0.198 192 Q C 1.900 177.661 176.000 -0.398 0.000 0.946 192 Q CA 0.895 56.580 55.803 -0.198 0.000 0.859 192 Q CB -0.017 28.535 28.738 -0.309 0.000 0.946 192 Q HN 0.251 nan 8.270 nan 0.000 0.474 193 A N 0.658 123.155 122.820 -0.539 0.000 2.066 193 A HA -0.121 4.198 4.320 -0.002 0.000 0.218 193 A C 1.520 179.026 177.584 -0.131 0.000 1.157 193 A CA 1.174 52.902 52.037 -0.515 0.000 0.670 193 A CB -0.210 18.548 19.000 -0.404 0.000 0.804 193 A HN 0.499 nan 8.150 nan 0.000 0.453 194 E N -0.644 119.506 120.200 -0.084 0.000 2.400 194 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 194 E C 0.843 177.469 176.600 0.044 0.000 1.012 194 E CA 0.348 56.746 56.400 -0.003 0.000 0.875 194 E CB 0.076 29.769 29.700 -0.011 0.000 0.859 194 E HN 0.556 nan 8.360 nan 0.000 0.498 195 N N 0.016 118.747 118.700 0.051 0.000 2.445 195 N HA 0.110 4.849 4.740 -0.002 0.000 0.204 195 N C 0.344 175.945 175.510 0.153 0.000 1.098 195 N CA 0.269 53.372 53.050 0.089 0.000 0.859 195 N CB 0.756 39.282 38.487 0.064 0.000 1.249 195 N HN -0.031 nan 8.380 nan 0.000 0.462 196 A N 0.638 123.583 122.820 0.207 0.000 2.247 196 A HA 0.858 5.177 4.320 -0.002 0.000 0.313 196 A C -0.491 177.335 177.584 0.404 0.000 1.109 196 A CA -0.292 51.928 52.037 0.306 0.000 0.890 196 A CB 0.859 20.084 19.000 0.374 0.000 1.239 196 A HN 0.166 nan 8.150 nan 0.000 0.506 197 A N -1.099 121.871 122.820 0.250 0.000 2.423 197 A HA 0.726 5.045 4.320 -0.002 0.000 0.304 197 A C -1.357 176.055 177.584 -0.287 0.000 1.104 197 A CA -0.441 51.589 52.037 -0.013 0.000 0.757 197 A CB 1.279 20.094 19.000 -0.308 0.000 1.313 197 A HN 1.384 nan 8.150 nan 0.000 0.423 198 L N 0.652 121.581 121.223 -0.489 0.000 2.362 198 L HA 0.822 5.161 4.340 -0.002 0.000 0.275 198 L C -1.778 175.022 176.870 -0.116 0.000 0.998 198 L CA -0.273 54.257 54.840 -0.517 0.000 0.820 198 L CB 1.292 42.786 42.059 -0.941 0.000 1.270 198 L HN 0.564 nan 8.230 nan 0.000 0.415 199 F N 2.092 121.774 119.950 -0.448 0.000 2.492 199 F HA 0.793 5.319 4.527 -0.002 0.000 0.327 199 F C 0.798 176.114 175.800 -0.807 0.000 1.079 199 F CA -0.774 56.916 58.000 -0.515 0.000 0.967 199 F CB 2.186 41.007 39.000 -0.299 0.000 1.169 199 F HN 0.525 nan 8.300 nan 0.000 0.472 200 G N 2.620 110.799 108.800 -1.035 0.000 2.417 200 G HA2 0.681 4.640 3.960 -0.002 0.000 0.334 200 G HA3 0.681 4.640 3.960 -0.002 0.000 0.334 200 G C -1.222 173.400 174.900 -0.465 0.000 1.150 200 G CA -0.633 43.730 45.100 -1.228 0.000 0.923 200 G HN 0.523 nan 8.290 nan 0.000 0.485 201 I N 0.737 121.130 120.570 -0.294 0.000 2.378 201 I HA 0.276 4.445 4.170 -0.002 0.000 0.291 201 I C 0.192 176.262 176.117 -0.079 0.000 0.992 201 I CA -0.611 60.600 61.300 -0.148 0.000 1.154 201 I CB 2.064 39.987 38.000 -0.128 0.000 1.315 201 I HN 0.411 nan 8.210 nan 0.000 0.448 202 Q N 6.234 126.008 119.800 -0.043 0.000 2.267 202 Q HA 0.305 4.644 4.340 -0.002 0.000 0.255 202 Q C -0.935 175.052 176.000 -0.021 0.000 0.923 202 Q CA -0.476 55.323 55.803 -0.007 0.000 0.925 202 Q CB 1.322 30.067 28.738 0.012 0.000 1.195 202 Q HN 0.549 nan 8.270 nan 0.000 0.417 203 Q N 1.487 121.284 119.800 -0.004 0.000 3.106 203 Q HA 0.546 4.884 4.340 -0.002 0.000 0.247 203 Q C 0.050 176.072 176.000 0.037 0.000 1.033 203 Q CA 0.003 55.807 55.803 0.000 0.000 0.888 203 Q CB 1.443 30.172 28.738 -0.014 0.000 1.586 203 Q HN 0.987 nan 8.270 nan 0.000 0.482 204 G N -0.233 108.604 108.800 0.062 0.000 2.145 204 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.145 204 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.145 204 G C 0.421 175.421 174.900 0.166 0.000 1.017 204 G CA 0.419 45.596 45.100 0.129 0.000 0.682 204 G HN 0.497 nan 8.290 nan 0.000 0.504 205 S N -2.125 113.633 115.700 0.096 0.000 4.041 205 S HA -0.389 4.080 4.470 -0.002 0.000 0.549 205 S C 2.053 176.614 174.600 -0.066 0.000 1.977 205 S CA 3.249 61.465 58.200 0.027 0.000 4.160 205 S CB -1.091 62.163 63.200 0.089 0.000 0.741 205 S HN 1.970 nan 8.310 nan 0.000 0.622 206 V N -0.851 118.901 119.914 -0.271 0.000 3.596 206 V HA 0.468 4.587 4.120 -0.002 0.000 0.289 206 V C 0.033 175.970 176.094 -0.261 0.000 1.336 206 V CA 0.290 62.423 62.300 -0.279 0.000 1.137 206 V CB -0.725 30.896 31.823 -0.336 0.000 0.966 206 V HN 0.410 nan 8.190 nan 0.000 0.428 207 F N 2.718 122.752 119.950 0.141 0.000 2.404 207 F HA 0.464 4.990 4.527 -0.000 0.000 0.358 207 F C 1.678 177.520 175.800 0.071 0.000 1.120 207 F CA -0.775 57.275 58.000 0.082 0.000 1.144 207 F CB 1.185 40.211 39.000 0.044 0.000 1.133 207 F HN 0.269 nan 8.300 nan 0.000 0.495 208 E N 2.108 122.348 120.200 0.066 0.000 2.107 208 E HA -0.229 4.120 4.350 -0.002 0.000 0.191 208 E C 1.576 178.148 176.600 -0.046 0.000 0.982 208 E CA 1.363 57.680 56.400 -0.139 0.000 0.809 208 E CB -0.369 28.655 29.700 -1.127 0.000 0.756 208 E HN 0.632 nan 8.360 nan 0.000 0.459 209 N N 1.387 120.065 118.700 -0.037 0.000 2.258 209 N HA -0.203 4.535 4.740 -0.002 0.000 0.187 209 N C 1.699 177.221 175.510 0.020 0.000 1.012 209 N CA 1.172 54.209 53.050 -0.022 0.000 0.870 209 N CB -0.268 38.204 38.487 -0.025 0.000 0.977 209 N HN 0.233 nan 8.380 nan 0.000 0.434 210 L N 0.854 122.122 121.223 0.074 0.000 2.127 210 L HA 0.143 4.482 4.340 -0.002 0.000 0.203 210 L C 2.598 179.525 176.870 0.094 0.000 1.080 210 L CA 0.902 55.792 54.840 0.084 0.000 0.768 210 L CB -0.540 41.601 42.059 0.138 0.000 0.924 210 L HN 0.022 nan 8.230 nan 0.000 0.444 211 R N -0.592 119.990 120.500 0.137 0.000 2.152 211 R HA -0.178 4.161 4.340 -0.002 0.000 0.232 211 R C 2.094 178.454 176.300 0.099 0.000 1.117 211 R CA 0.923 57.108 56.100 0.142 0.000 0.981 211 R CB -0.376 30.081 30.300 0.262 0.000 0.870 211 R HN 0.396 nan 8.270 nan 0.000 0.451 212 Q N 1.136 120.981 119.800 0.075 0.000 1.990 212 Q HA -0.145 4.194 4.340 -0.002 0.000 0.200 212 Q C 1.984 178.004 176.000 0.034 0.000 0.980 212 Q CA 1.781 57.609 55.803 0.043 0.000 0.832 212 Q CB -0.135 28.611 28.738 0.013 0.000 0.897 212 Q HN 0.338 nan 8.270 nan 0.000 0.427 213 Q N -0.558 119.260 119.800 0.029 0.000 2.045 213 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 213 Q C 2.269 178.291 176.000 0.037 0.000 0.991 213 Q CA 1.755 57.573 55.803 0.025 0.000 0.851 213 Q CB -0.505 28.243 28.738 0.016 0.000 0.911 213 Q HN 0.396 nan 8.270 nan 0.000 0.418 214 S N -0.035 115.691 115.700 0.043 0.000 2.365 214 S HA -0.259 4.210 4.470 -0.002 0.000 0.225 214 S C 1.966 176.609 174.600 0.071 0.000 1.039 214 S CA 1.303 59.534 58.200 0.053 0.000 1.033 214 S CB -0.341 62.887 63.200 0.047 0.000 0.887 214 S HN 0.485 nan 8.310 nan 0.000 0.447 215 A N 1.835 124.689 122.820 0.056 0.000 1.859 215 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 215 A C 1.899 179.510 177.584 0.045 0.000 1.198 215 A CA 2.159 54.221 52.037 0.042 0.000 0.629 215 A CB -1.246 17.760 19.000 0.010 0.000 0.830 215 A HN 0.616 nan 8.150 nan 0.000 0.446 216 D N 0.156 120.576 120.400 0.034 0.000 2.116 216 D HA -0.127 4.512 4.640 -0.002 0.000 0.193 216 D C 2.236 178.573 176.300 0.062 0.000 0.998 216 D CA 1.727 55.747 54.000 0.032 0.000 0.836 216 D CB -0.735 40.078 40.800 0.022 0.000 0.951 216 D HN 0.455 nan 8.370 nan 0.000 0.449 217 A N 0.691 123.556 122.820 0.075 0.000 1.892 217 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 217 A C 2.220 179.905 177.584 0.168 0.000 1.188 217 A CA 1.231 53.326 52.037 0.097 0.000 0.631 217 A CB -0.770 18.282 19.000 0.088 0.000 0.822 217 A HN 0.145 nan 8.150 nan 0.000 0.447 218 L N -0.526 120.838 121.223 0.234 0.000 2.017 218 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 218 L C 3.000 180.138 176.870 0.446 0.000 1.073 218 L CA 1.974 57.087 54.840 0.455 0.000 0.745 218 L CB -0.979 41.358 42.059 0.464 0.000 0.894 218 L HN 0.400 nan 8.230 nan 0.000 0.432 219 A N -1.317 121.639 122.820 0.226 0.000 1.933 219 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 219 A C 2.238 179.870 177.584 0.079 0.000 1.175 219 A CA 1.383 53.485 52.037 0.108 0.000 0.628 219 A CB -0.367 18.618 19.000 -0.024 0.000 0.814 219 A HN 0.394 nan 8.150 nan 0.000 0.444 220 E N 0.118 120.356 120.200 0.064 0.000 2.031 220 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 220 E C 2.062 178.652 176.600 -0.016 0.000 0.994 220 E CA 1.237 57.652 56.400 0.025 0.000 0.800 220 E CB -0.409 29.309 29.700 0.030 0.000 0.752 220 E HN 0.713 nan 8.360 nan 0.000 0.447 221 I N 0.150 120.699 120.570 -0.035 0.000 2.091 221 I HA -0.194 3.975 4.170 -0.002 0.000 0.239 221 I C 1.104 177.020 176.117 -0.335 0.000 1.061 221 I CA 1.334 62.523 61.300 -0.184 0.000 1.317 221 I CB -0.487 37.369 38.000 -0.241 0.000 1.031 221 I HN 0.195 nan 8.210 nan 0.000 0.401 222 G N 0.872 109.425 108.800 -0.411 0.000 3.448 222 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.685 222 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.685 222 G C -0.897 173.589 174.900 -0.690 0.000 1.151 222 G CA -0.894 44.012 45.100 -0.323 0.000 1.023 222 G HN 0.060 nan 8.290 nan 0.000 0.499 223 F N 0.571 120.484 119.950 -0.060 0.000 2.620 223 F HA 0.580 5.105 4.527 -0.002 0.000 0.320 223 F C 0.982 176.537 175.800 -0.408 0.000 1.069 223 F CA -1.124 56.648 58.000 -0.379 0.000 0.953 223 F CB 1.568 40.103 39.000 -0.775 0.000 1.322 223 F HN 0.300 nan 8.300 nan 0.000 0.479 224 D N 0.252 120.468 120.400 -0.307 0.000 2.289 224 D HA 0.199 4.838 4.640 -0.002 0.000 0.207 224 D C 0.597 176.481 176.300 -0.694 0.000 0.966 224 D CA 0.812 54.559 54.000 -0.420 0.000 0.868 224 D CB 0.524 40.926 40.800 -0.662 0.000 0.943 224 D HN 0.572 nan 8.370 nan 0.000 0.514 225 G N -0.392 107.640 108.800 -1.281 0.000 2.742 225 G HA2 0.455 4.414 3.960 -0.002 0.000 0.296 225 G HA3 0.455 4.414 3.960 -0.002 0.000 0.296 225 G C -1.933 172.033 174.900 -1.558 0.000 1.436 225 G CA -0.675 43.334 45.100 -1.818 0.000 0.928 225 G HN -0.129 nan 8.290 nan 0.000 0.520 226 Y N 0.240 120.217 120.300 -0.538 0.000 2.364 226 Y HA 0.723 5.272 4.550 -0.002 0.000 0.340 226 Y C 0.522 176.404 175.900 -0.031 0.000 0.975 226 Y CA -0.726 57.254 58.100 -0.199 0.000 1.089 226 Y CB 2.501 40.932 38.460 -0.047 0.000 1.192 226 Y HN 0.795 nan 8.280 nan 0.000 0.454 227 A N 2.224 125.085 122.820 0.070 0.000 2.355 227 A HA 0.745 5.064 4.320 -0.002 0.000 0.317 227 A C -1.336 176.186 177.584 -0.103 0.000 1.094 227 A CA -0.791 51.242 52.037 -0.008 0.000 0.764 227 A CB 0.954 19.891 19.000 -0.106 0.000 1.230 227 A HN 0.536 nan 8.150 nan 0.000 0.448 228 V N 2.964 122.785 119.914 -0.154 0.000 2.353 228 V HA 0.530 4.649 4.120 -0.002 0.000 0.264 228 V C 0.997 176.975 176.094 -0.192 0.000 1.049 228 V CA 0.557 62.771 62.300 -0.143 0.000 0.896 228 V CB 0.551 32.290 31.823 -0.140 0.000 1.025 228 V HN 1.097 nan 8.190 nan 0.000 0.475 229 G N 2.642 111.351 108.800 -0.152 0.000 2.705 229 G HA2 0.588 4.547 3.960 -0.002 0.000 0.299 229 G HA3 0.588 4.547 3.960 -0.002 0.000 0.299 229 G C 0.844 175.694 174.900 -0.084 0.000 1.315 229 G CA -0.098 44.915 45.100 -0.145 0.000 1.045 229 G HN 1.389 nan 8.290 nan 0.000 0.517 230 G N -1.836 106.934 108.800 -0.051 0.000 2.184 230 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.264 230 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.264 230 G C 0.462 175.337 174.900 -0.042 0.000 0.975 230 G CA 0.780 45.868 45.100 -0.019 0.000 0.642 230 G HN 0.559 nan 8.290 nan 0.000 0.536 231 L N -1.049 120.134 121.223 -0.067 0.000 2.440 231 L HA 0.631 4.969 4.340 -0.002 0.000 0.262 231 L C 1.978 178.815 176.870 -0.056 0.000 1.072 231 L CA -0.375 54.413 54.840 -0.088 0.000 0.798 231 L CB 0.970 42.976 42.059 -0.088 0.000 1.307 231 L HN 1.121 nan 8.230 nan 0.000 0.475 232 A N 0.300 123.085 122.820 -0.058 0.000 2.774 232 A HA -0.182 4.137 4.320 -0.002 0.000 0.290 232 A C 0.707 178.297 177.584 0.009 0.000 1.484 232 A CA 1.004 53.032 52.037 -0.017 0.000 0.863 232 A CB -1.902 17.111 19.000 0.023 0.000 0.989 232 A HN 0.486 nan 8.150 nan 0.000 0.554 233 V N -0.600 119.308 119.914 -0.009 0.000 3.252 233 V HA 0.504 4.623 4.120 -0.002 0.000 0.350 233 V C 1.268 177.405 176.094 0.071 0.000 1.329 233 V CA 1.363 63.699 62.300 0.060 0.000 1.258 233 V CB -0.681 31.185 31.823 0.073 0.000 1.208 233 V HN 2.363 nan 8.190 nan 0.000 0.462 234 G N 1.715 110.532 108.800 0.028 0.000 2.392 234 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.215 234 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.215 234 G C 0.182 175.115 174.900 0.055 0.000 1.097 234 G CA 0.273 45.419 45.100 0.076 0.000 0.840 234 G HN 0.747 nan 8.290 nan 0.000 0.492 235 E N 0.217 120.318 120.200 -0.166 0.000 2.630 235 E HA 0.457 4.806 4.350 -0.002 0.000 0.218 235 E C 0.974 177.490 176.600 -0.140 0.000 0.977 235 E CA 0.623 56.840 56.400 -0.305 0.000 1.038 235 E CB 0.227 29.395 29.700 -0.886 0.000 1.051 235 E HN 2.087 nan 8.360 nan 0.000 0.487 236 G N 1.893 110.640 108.800 -0.088 0.000 2.755 236 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.686 236 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.686 236 G C 0.279 175.082 174.900 -0.163 0.000 1.427 236 G CA 0.091 45.136 45.100 -0.090 0.000 0.873 236 G HN 0.199 nan 8.290 nan 0.000 0.580 237 Q N -0.350 119.315 119.800 -0.224 0.000 2.084 237 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 237 Q C 2.249 177.934 176.000 -0.525 0.000 0.978 237 Q CA 2.108 57.626 55.803 -0.475 0.000 0.844 237 Q CB -0.157 28.243 28.738 -0.564 0.000 0.898 237 Q HN 0.741 nan 8.270 nan 0.000 0.426 238 D N 0.433 120.649 120.400 -0.306 0.000 2.156 238 D HA -0.228 4.411 4.640 -0.002 0.000 0.190 238 D C 1.800 178.044 176.300 -0.094 0.000 0.998 238 D CA 1.235 55.136 54.000 -0.165 0.000 0.842 238 D CB -0.289 40.457 40.800 -0.089 0.000 0.974 238 D HN 0.271 nan 8.370 nan 0.000 0.447 239 E N 0.629 120.771 120.200 -0.096 0.000 2.070 239 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 239 E C 2.133 178.682 176.600 -0.085 0.000 1.004 239 E CA 0.549 56.899 56.400 -0.084 0.000 0.805 239 E CB -0.483 29.135 29.700 -0.136 0.000 0.744 239 E HN 0.352 nan 8.360 nan 0.000 0.451 240 M N -0.266 119.270 119.600 -0.107 0.000 2.073 240 M HA -0.221 4.258 4.480 -0.002 0.000 0.258 240 M C 2.019 178.393 176.300 0.123 0.000 1.070 240 M CA 1.699 56.977 55.300 -0.036 0.000 1.103 240 M CB -0.195 32.397 32.600 -0.014 0.000 1.321 240 M HN -0.027 nan 8.290 nan 0.000 0.405 241 F N 0.506 120.413 119.950 -0.071 0.000 2.126 241 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 241 F C 2.712 178.448 175.800 -0.107 0.000 1.096 241 F CA 1.667 59.631 58.000 -0.060 0.000 1.255 241 F CB -1.476 37.521 39.000 -0.005 0.000 0.997 241 F HN 0.300 nan 8.300 nan 0.000 0.479 242 R N 0.427 121.000 120.500 0.122 0.000 2.103 242 R HA -0.167 4.172 4.340 -0.002 0.000 0.242 242 R C 2.058 178.263 176.300 -0.158 0.000 1.142 242 R CA 1.898 58.023 56.100 0.041 0.000 0.960 242 R CB -0.385 29.956 30.300 0.067 0.000 0.858 242 R HN 0.182 nan 8.270 nan 0.000 0.439 243 V N 1.077 120.818 119.914 -0.289 0.000 2.323 243 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 243 V C 2.377 177.900 176.094 -0.952 0.000 1.041 243 V CA 1.459 63.285 62.300 -0.790 0.000 1.025 243 V CB -0.420 31.172 31.823 -0.385 0.000 0.656 243 V HN 0.329 nan 8.190 nan 0.000 0.451 244 L N 0.045 121.013 121.223 -0.425 0.000 2.187 244 L HA -0.222 4.116 4.340 -0.002 0.000 0.213 244 L C 2.348 179.023 176.870 -0.325 0.000 1.100 244 L CA 1.390 56.039 54.840 -0.318 0.000 0.765 244 L CB -0.749 41.213 42.059 -0.161 0.000 0.904 244 L HN 0.394 nan 8.230 nan 0.000 0.437 245 D N 0.144 120.360 120.400 -0.307 0.000 2.182 245 D HA -0.198 4.441 4.640 -0.002 0.000 0.201 245 D C 1.712 177.969 176.300 -0.071 0.000 0.986 245 D CA 1.660 55.572 54.000 -0.147 0.000 0.847 245 D CB 0.074 40.855 40.800 -0.032 0.000 0.942 245 D HN 0.535 nan 8.370 nan 0.000 0.467 246 F N -1.504 118.436 119.950 -0.016 0.000 2.752 246 F HA 0.399 4.926 4.527 -0.001 0.000 0.310 246 F C 2.026 177.803 175.800 -0.038 0.000 1.097 246 F CA -0.380 57.607 58.000 -0.021 0.000 1.238 246 F CB -0.237 38.759 39.000 -0.007 0.000 1.061 246 F HN -0.281 nan 8.300 nan 0.000 0.591 247 S N 1.343 116.900 115.700 -0.238 0.000 2.335 247 S HA -0.087 4.382 4.470 -0.002 0.000 0.217 247 S C 2.140 176.673 174.600 -0.112 0.000 1.032 247 S CA 1.406 59.552 58.200 -0.090 0.000 0.985 247 S CB -0.657 62.395 63.200 -0.246 0.000 0.896 247 S HN 0.225 nan 8.310 nan 0.000 0.445 248 V N 3.135 122.931 119.914 -0.197 0.000 2.380 248 V HA -0.130 3.989 4.120 -0.002 0.000 0.251 248 V C -0.899 175.026 176.094 -0.281 0.000 1.063 248 V CA 1.786 63.912 62.300 -0.290 0.000 1.055 248 V CB -1.783 29.868 31.823 -0.287 0.000 0.657 248 V HN 0.358 nan 8.190 nan 0.000 0.455 249 P HA -0.075 nan 4.420 nan 0.000 0.221 249 P C 1.821 179.091 177.300 -0.050 0.000 1.150 249 P CA 1.240 64.297 63.100 -0.071 0.000 0.800 249 P CB -0.079 31.616 31.700 -0.008 0.000 0.787 250 M N -1.546 118.031 119.600 -0.038 0.000 2.296 250 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 250 M C 0.696 176.950 176.300 -0.076 0.000 1.064 250 M CA 0.992 56.277 55.300 -0.025 0.000 1.109 250 M CB -0.599 32.011 32.600 0.016 0.000 1.396 250 M HN -0.105 nan 8.290 nan 0.000 0.430 251 L N 0.961 122.109 121.223 -0.126 0.000 2.417 251 L HA 0.224 4.562 4.340 -0.002 0.000 0.268 251 L C -2.061 174.750 176.870 -0.098 0.000 1.158 251 L CA -2.161 52.575 54.840 -0.172 0.000 0.819 251 L CB -0.467 41.497 42.059 -0.159 0.000 1.112 251 L HN -0.234 nan 8.230 nan 0.000 0.458 252 P HA -0.089 nan 4.420 nan 0.000 0.255 252 P C 0.029 177.404 177.300 0.125 0.000 1.173 252 P CA 0.444 63.482 63.100 -0.104 0.000 0.780 252 P CB 0.384 31.910 31.700 -0.289 0.000 0.758 253 D N 3.109 123.590 120.400 0.134 0.000 2.178 253 D HA -0.187 4.451 4.640 -0.002 0.000 0.201 253 D C 1.135 177.527 176.300 0.152 0.000 0.980 253 D CA 1.206 55.329 54.000 0.204 0.000 0.842 253 D CB -0.025 40.855 40.800 0.133 0.000 0.948 253 D HN 0.391 nan 8.370 nan 0.000 0.472 254 D N -0.818 119.656 120.400 0.122 0.000 2.336 254 D HA -0.051 4.588 4.640 -0.002 0.000 0.229 254 D C -0.062 176.411 176.300 0.289 0.000 1.061 254 D CA 0.228 54.316 54.000 0.147 0.000 0.875 254 D CB 0.098 40.951 40.800 0.090 0.000 0.904 254 D HN 0.041 nan 8.370 nan 0.000 0.525 255 K N 1.379 121.908 120.400 0.215 0.000 2.267 255 K HA 0.430 4.749 4.320 -0.002 0.000 0.246 255 K C -2.651 173.772 176.600 -0.296 0.000 0.954 255 K CA -2.387 53.993 56.287 0.156 0.000 0.824 255 K CB 1.692 34.325 32.500 0.222 0.000 1.167 255 K HN -0.053 nan 8.250 nan 0.000 0.431 256 P HA 0.080 nan 4.420 nan 0.000 0.271 256 P C -0.775 176.244 177.300 -0.468 0.000 1.218 256 P CA 0.081 62.568 63.100 -1.021 0.000 0.780 256 P CB 0.450 31.560 31.700 -0.982 0.000 0.901 257 H N 1.895 120.902 119.070 -0.104 0.000 2.476 257 H HA 0.288 4.843 4.556 -0.002 0.000 0.328 257 H C -0.729 174.628 175.328 0.048 0.000 1.073 257 H CA -0.244 55.801 56.048 -0.005 0.000 1.229 257 H CB 0.882 30.632 29.762 -0.019 0.000 1.432 257 H HN 0.442 nan 8.280 nan 0.000 0.477 258 Y N 4.147 124.475 120.300 0.047 0.000 2.326 258 Y HA 0.297 4.846 4.550 -0.002 0.000 0.329 258 Y C -1.659 174.158 175.900 -0.139 0.000 0.973 258 Y CA -1.457 56.608 58.100 -0.058 0.000 1.162 258 Y CB 0.718 39.230 38.460 0.086 0.000 1.147 258 Y HN 0.446 nan 8.280 nan 0.000 0.456 259 L N 7.722 128.789 121.223 -0.261 0.000 2.295 259 L HA 0.422 4.761 4.340 -0.002 0.000 0.288 259 L C -0.545 176.098 176.870 -0.379 0.000 1.079 259 L CA -0.259 54.360 54.840 -0.369 0.000 0.830 259 L CB 0.134 41.976 42.059 -0.361 0.000 1.200 259 L HN 0.727 nan 8.230 nan 0.000 0.438 260 M N 4.634 123.883 119.600 -0.586 0.000 2.217 260 M HA 0.296 4.775 4.480 -0.002 0.000 0.354 260 M C 1.493 177.685 176.300 -0.180 0.000 1.225 260 M CA 0.516 55.539 55.300 -0.463 0.000 1.137 260 M CB 0.457 32.732 32.600 -0.543 0.000 1.576 260 M HN 0.831 nan 8.290 nan 0.000 0.461 261 G N 1.782 110.526 108.800 -0.094 0.000 2.353 261 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.258 261 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.258 261 G C 0.199 175.132 174.900 0.054 0.000 1.013 261 G CA 0.179 45.228 45.100 -0.084 0.000 0.622 261 G HN 0.583 nan 8.290 nan 0.000 0.535 262 V N 0.838 120.829 119.914 0.127 0.000 2.811 262 V HA 0.576 4.695 4.120 -0.002 0.000 0.302 262 V C 0.966 177.284 176.094 0.374 0.000 1.063 262 V CA 1.095 63.537 62.300 0.238 0.000 1.088 262 V CB 1.295 33.290 31.823 0.288 0.000 0.982 262 V HN 1.699 nan 8.190 nan 0.000 0.485 263 G N 3.857 112.823 108.800 0.278 0.000 2.213 263 G HA2 0.404 4.362 3.960 -0.002 0.000 0.249 263 G HA3 0.404 4.362 3.960 -0.002 0.000 0.249 263 G C -1.159 173.816 174.900 0.125 0.000 2.618 263 G CA -0.701 44.541 45.100 0.237 0.000 0.788 263 G HN 0.672 nan 8.290 nan 0.000 0.498 264 K N 3.469 123.893 120.400 0.039 0.000 2.592 264 K HA 0.431 4.750 4.320 -0.002 0.000 0.265 264 K C -2.096 174.412 176.600 -0.154 0.000 1.006 264 K CA -1.485 54.800 56.287 -0.004 0.000 0.907 264 K CB 2.732 35.308 32.500 0.127 0.000 1.309 264 K HN 0.127 nan 8.250 nan 0.000 0.452 265 P HA -0.381 nan 4.420 nan 0.000 0.223 265 P C 0.561 177.638 177.300 -0.372 0.000 1.073 265 P CA 2.339 65.086 63.100 -0.588 0.000 1.008 265 P CB 0.081 31.400 31.700 -0.635 0.000 0.760 266 D N -1.753 118.615 120.400 -0.054 0.000 2.144 266 D HA -0.174 4.465 4.640 -0.002 0.000 0.199 266 D C 1.395 177.851 176.300 0.259 0.000 0.984 266 D CA 1.273 55.397 54.000 0.205 0.000 0.834 266 D CB -1.121 39.955 40.800 0.461 0.000 0.955 266 D HN 0.200 nan 8.370 nan 0.000 0.465 267 D N 1.317 121.850 120.400 0.222 0.000 2.077 267 D HA -0.092 4.547 4.640 -0.002 0.000 0.193 267 D C 2.484 178.950 176.300 0.277 0.000 0.989 267 D CA 0.604 54.814 54.000 0.351 0.000 0.831 267 D CB -0.367 40.580 40.800 0.246 0.000 0.979 267 D HN 0.277 nan 8.370 nan 0.000 0.449 268 I N 0.880 121.447 120.570 -0.005 0.000 2.087 268 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 268 I C 2.578 178.593 176.117 -0.169 0.000 1.054 268 I CA 0.972 62.063 61.300 -0.348 0.000 1.311 268 I CB -0.487 37.032 38.000 -0.800 0.000 1.024 268 I HN -0.092 nan 8.210 nan 0.000 0.402 269 V N 1.135 120.943 119.914 -0.175 0.000 2.380 269 V HA -0.271 3.848 4.120 -0.002 0.000 0.251 269 V C 2.521 178.681 176.094 0.110 0.000 1.063 269 V CA 2.300 64.582 62.300 -0.031 0.000 1.055 269 V CB -1.385 30.314 31.823 -0.206 0.000 0.657 269 V HN 0.633 nan 8.190 nan 0.000 0.455 270 G N -0.785 108.062 108.800 0.078 0.000 2.394 270 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.214 270 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.214 270 G C 1.758 176.423 174.900 -0.392 0.000 1.176 270 G CA 0.833 45.798 45.100 -0.225 0.000 0.786 270 G HN 0.607 nan 8.290 nan 0.000 0.533 271 A N 0.164 122.909 122.820 -0.126 0.000 1.972 271 A HA 0.092 4.411 4.320 -0.002 0.000 0.219 271 A C 2.560 180.217 177.584 0.121 0.000 1.169 271 A CA 1.727 53.779 52.037 0.025 0.000 0.635 271 A CB -0.477 18.743 19.000 0.367 0.000 0.810 271 A HN 0.249 nan 8.150 nan 0.000 0.446 272 V N 0.103 120.150 119.914 0.222 0.000 2.358 272 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 272 V C 2.327 178.457 176.094 0.060 0.000 1.047 272 V CA 2.163 64.555 62.300 0.152 0.000 1.035 272 V CB -0.829 31.036 31.823 0.070 0.000 0.658 272 V HN 0.642 nan 8.190 nan 0.000 0.452 273 E N -0.068 120.225 120.200 0.155 0.000 2.153 273 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 273 E C 2.327 178.943 176.600 0.026 0.000 0.988 273 E CA 0.981 57.486 56.400 0.176 0.000 0.811 273 E CB -0.138 29.669 29.700 0.179 0.000 0.746 273 E HN 0.382 nan 8.360 nan 0.000 0.466 274 R N -0.800 119.664 120.500 -0.060 0.000 2.276 274 R HA 0.034 4.373 4.340 -0.002 0.000 0.203 274 R C 1.140 177.405 176.300 -0.058 0.000 1.017 274 R CA 0.850 56.893 56.100 -0.095 0.000 1.010 274 R CB 0.399 30.588 30.300 -0.185 0.000 0.900 274 R HN 0.282 nan 8.270 nan 0.000 0.469 275 G N -0.816 107.978 108.800 -0.009 0.000 2.148 275 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.157 275 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.157 275 G C -0.186 174.771 174.900 0.095 0.000 1.012 275 G CA -0.619 44.503 45.100 0.038 0.000 0.677 275 G HN 0.021 nan 8.290 nan 0.000 0.506 276 I N 1.236 121.837 120.570 0.052 0.000 2.581 276 I HA 0.353 4.522 4.170 -0.002 0.000 0.288 276 I C 0.566 176.723 176.117 0.067 0.000 1.047 276 I CA -0.307 60.994 61.300 0.002 0.000 1.374 276 I CB 1.180 39.038 38.000 -0.236 0.000 1.423 276 I HN 0.024 nan 8.210 nan 0.000 0.549 277 D N 3.942 124.362 120.400 0.034 0.000 2.455 277 D HA 0.204 4.843 4.640 -0.002 0.000 0.228 277 D C 0.242 176.591 176.300 0.081 0.000 1.070 277 D CA 0.817 54.861 54.000 0.075 0.000 0.881 277 D CB 0.965 41.759 40.800 -0.011 0.000 1.087 277 D HN 0.390 nan 8.370 nan 0.000 0.498 278 M N 0.171 119.750 119.600 -0.035 0.000 2.518 278 M HA 0.434 4.913 4.480 -0.002 0.000 0.300 278 M C -1.449 174.787 176.300 -0.107 0.000 1.175 278 M CA -0.613 54.691 55.300 0.007 0.000 0.890 278 M CB 2.945 35.471 32.600 -0.124 0.000 1.710 278 M HN -0.314 nan 8.290 nan 0.000 0.453 279 F N 0.520 120.557 119.950 0.144 0.000 2.588 279 F HA 0.587 5.113 4.527 -0.002 0.000 0.310 279 F C -0.718 175.053 175.800 -0.048 0.000 1.082 279 F CA -0.964 57.173 58.000 0.229 0.000 0.929 279 F CB 1.887 41.134 39.000 0.411 0.000 1.254 279 F HN 0.513 nan 8.300 nan 0.000 0.455 280 D N 1.037 121.560 120.400 0.205 0.000 2.970 280 D HA 0.484 5.123 4.640 -0.002 0.000 0.230 280 D C -1.619 174.708 176.300 0.044 0.000 1.276 280 D CA -0.277 53.638 54.000 -0.143 0.000 0.910 280 D CB 1.604 42.367 40.800 -0.062 0.000 1.590 280 D HN 0.697 nan 8.370 nan 0.000 0.551 281 C N 2.499 121.818 119.300 0.032 0.000 3.181 281 C HA 0.348 4.807 4.460 -0.002 0.000 0.362 281 C C 1.113 176.153 174.990 0.083 0.000 1.125 281 C CA -0.458 58.641 59.018 0.136 0.000 1.265 281 C CB 1.215 29.122 27.740 0.278 0.000 1.632 281 C HN 0.579 nan 8.230 nan 0.000 0.525 282 V N 4.019 123.944 119.914 0.019 0.000 2.548 282 V HA -0.084 4.035 4.120 -0.002 0.000 0.249 282 V C 2.158 178.263 176.094 0.018 0.000 1.055 282 V CA 1.611 63.914 62.300 0.006 0.000 1.065 282 V CB -0.771 31.057 31.823 0.009 0.000 0.681 282 V HN 0.860 nan 8.190 nan 0.000 0.462 283 L N 1.069 122.310 121.223 0.030 0.000 2.017 283 L HA -0.220 4.119 4.340 -0.002 0.000 0.234 283 L C 0.484 177.418 176.870 0.107 0.000 1.097 283 L CA 3.250 58.136 54.840 0.077 0.000 0.816 283 L CB -1.884 40.209 42.059 0.056 0.000 0.914 283 L HN 0.299 nan 8.230 nan 0.000 0.444 284 P HA -0.226 nan 4.420 nan 0.000 0.216 284 P C 1.507 178.853 177.300 0.077 0.000 1.157 284 P CA 2.937 66.022 63.100 -0.025 0.000 0.880 284 P CB -0.422 30.953 31.700 -0.541 0.000 0.791 285 T N -3.017 111.545 114.554 0.013 0.000 2.857 285 T HA -0.068 4.281 4.350 -0.002 0.000 0.266 285 T C 2.192 176.908 174.700 0.027 0.000 1.048 285 T CA 0.684 62.795 62.100 0.018 0.000 1.139 285 T CB -0.551 68.308 68.868 -0.015 0.000 0.874 285 T HN 0.060 nan 8.240 nan 0.000 0.455 286 R N 0.890 121.414 120.500 0.039 0.000 2.057 286 R HA 0.017 4.356 4.340 -0.002 0.000 0.229 286 R C 2.661 178.988 176.300 0.045 0.000 1.136 286 R CA 1.497 57.619 56.100 0.036 0.000 0.952 286 R CB -0.493 29.834 30.300 0.045 0.000 0.848 286 R HN 0.397 nan 8.270 nan 0.000 0.430 287 S N -0.038 115.716 115.700 0.089 0.000 2.400 287 S HA -0.107 4.362 4.470 -0.002 0.000 0.232 287 S C 1.788 176.391 174.600 0.005 0.000 1.025 287 S CA 1.138 59.371 58.200 0.054 0.000 0.993 287 S CB -0.359 62.906 63.200 0.107 0.000 0.808 287 S HN 0.660 nan 8.310 nan 0.000 0.478 288 G N 1.564 110.391 108.800 0.044 0.000 2.453 288 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.215 288 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.215 288 G C 1.398 176.287 174.900 -0.019 0.000 1.201 288 G CA 0.518 45.629 45.100 0.019 0.000 0.784 288 G HN 0.368 nan 8.290 nan 0.000 0.545 289 R N 0.082 120.574 120.500 -0.013 0.000 2.103 289 R HA -0.117 4.222 4.340 -0.002 0.000 0.242 289 R C 2.448 178.722 176.300 -0.043 0.000 1.142 289 R CA 1.645 57.726 56.100 -0.031 0.000 0.960 289 R CB -0.139 30.147 30.300 -0.023 0.000 0.858 289 R HN 0.292 nan 8.270 nan 0.000 0.439 290 N N -1.642 117.037 118.700 -0.034 0.000 2.207 290 N HA -0.031 4.708 4.740 -0.002 0.000 0.182 290 N C 1.104 176.578 175.510 -0.060 0.000 1.020 290 N CA 1.642 54.667 53.050 -0.040 0.000 0.858 290 N CB 0.364 38.837 38.487 -0.024 0.000 0.991 290 N HN 0.449 nan 8.380 nan 0.000 0.427 291 G N -0.494 108.262 108.800 -0.073 0.000 2.507 291 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.205 291 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.205 291 G C -0.265 174.560 174.900 -0.125 0.000 0.996 291 G CA -0.402 44.641 45.100 -0.095 0.000 0.776 291 G HN 0.349 nan 8.290 nan 0.000 0.532 292 Q N 0.651 120.361 119.800 -0.150 0.000 2.257 292 Q HA 0.744 5.083 4.340 -0.002 0.000 0.255 292 Q C -0.134 175.655 176.000 -0.352 0.000 0.920 292 Q CA -0.003 55.646 55.803 -0.257 0.000 0.927 292 Q CB 1.376 29.945 28.738 -0.282 0.000 1.229 292 Q HN 0.675 nan 8.270 nan 0.000 0.433 293 A N 3.699 126.277 122.820 -0.404 0.000 2.350 293 A HA 0.674 4.993 4.320 -0.002 0.000 0.324 293 A C -1.509 175.791 177.584 -0.473 0.000 1.118 293 A CA -0.596 51.246 52.037 -0.325 0.000 0.783 293 A CB 0.704 19.545 19.000 -0.265 0.000 1.236 293 A HN 0.712 nan 8.150 nan 0.000 0.457 294 F N 1.625 121.549 119.950 -0.044 0.000 2.405 294 F HA 0.558 5.084 4.527 -0.002 0.000 0.355 294 F C 1.121 176.420 175.800 -0.836 0.000 1.121 294 F CA 0.184 58.017 58.000 -0.278 0.000 1.112 294 F CB 2.083 41.012 39.000 -0.118 0.000 1.126 294 F HN 0.649 nan 8.300 nan 0.000 0.481 295 T N -1.813 112.380 114.554 -0.601 0.000 2.901 295 T HA 0.260 4.609 4.350 -0.002 0.000 0.293 295 T C 0.387 174.893 174.700 -0.325 0.000 1.084 295 T CA -0.859 60.820 62.100 -0.701 0.000 1.008 295 T CB 0.833 69.566 68.868 -0.226 0.000 1.170 295 T HN 0.585 nan 8.240 nan 0.000 0.509 296 W N 0.258 121.630 121.300 0.120 0.000 2.424 296 W HA 0.070 4.729 4.660 -0.002 0.000 0.264 296 W C 1.108 177.715 176.519 0.147 0.000 1.229 296 W CA 0.227 57.781 57.345 0.348 0.000 1.208 296 W CB 0.079 29.726 29.460 0.310 0.000 1.127 296 W HN 0.613 nan 8.180 nan 0.000 0.588 297 D N -0.182 120.332 120.400 0.191 0.000 2.738 297 D HA 0.287 4.926 4.640 -0.002 0.000 0.246 297 D C 0.915 177.084 176.300 -0.219 0.000 1.270 297 D CA 0.727 54.728 54.000 0.002 0.000 0.833 297 D CB -0.059 40.755 40.800 0.024 0.000 1.040 297 D HN 0.086 nan 8.370 nan 0.000 0.487 298 G N 1.735 110.231 108.800 -0.507 0.000 2.757 298 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.638 298 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.638 298 G C -2.962 171.690 174.900 -0.413 0.000 1.344 298 G CA -1.160 43.355 45.100 -0.976 0.000 0.855 298 G HN 0.010 nan 8.290 nan 0.000 0.537 299 P HA 0.605 nan 4.420 nan 0.000 0.277 299 P C 0.023 177.212 177.300 -0.184 0.000 1.240 299 P CA -0.322 62.652 63.100 -0.209 0.000 0.798 299 P CB 0.817 32.437 31.700 -0.133 0.000 0.979 300 I N -1.413 119.032 120.570 -0.209 0.000 2.686 300 I HA 0.574 4.743 4.170 -0.002 0.000 0.295 300 I C -0.856 175.187 176.117 -0.122 0.000 1.114 300 I CA -0.980 60.265 61.300 -0.092 0.000 1.038 300 I CB 2.562 40.520 38.000 -0.071 0.000 1.238 300 I HN 0.047 nan 8.210 nan 0.000 0.420 301 N N 4.898 123.613 118.700 0.025 0.000 2.589 301 N HA 0.193 4.932 4.740 -0.002 0.000 0.232 301 N C 0.438 176.015 175.510 0.112 0.000 1.015 301 N CA -0.377 52.680 53.050 0.012 0.000 0.931 301 N CB 1.233 39.744 38.487 0.039 0.000 1.150 301 N HN 0.890 nan 8.380 nan 0.000 0.512 302 I N 3.586 124.094 120.570 -0.104 0.000 2.908 302 I HA -0.176 3.993 4.170 -0.002 0.000 0.271 302 I C 1.752 178.013 176.117 0.240 0.000 1.275 302 I CA 1.028 62.233 61.300 -0.157 0.000 1.446 302 I CB 0.067 37.912 38.000 -0.258 0.000 1.092 302 I HN 0.430 nan 8.210 nan 0.000 0.482 303 R N 0.245 120.849 120.500 0.174 0.000 2.193 303 R HA 0.053 4.391 4.340 -0.002 0.000 0.213 303 R C 0.794 177.264 176.300 0.285 0.000 1.055 303 R CA 0.137 56.319 56.100 0.136 0.000 0.995 303 R CB -0.513 29.798 30.300 0.019 0.000 0.893 303 R HN 0.483 nan 8.270 nan 0.000 0.459 304 N N 0.143 119.041 118.700 0.330 0.000 2.345 304 N HA -0.091 4.648 4.740 -0.002 0.000 0.243 304 N C 0.871 176.478 175.510 0.162 0.000 1.246 304 N CA 0.093 53.250 53.050 0.179 0.000 0.863 304 N CB 0.687 39.183 38.487 0.016 0.000 1.096 304 N HN 0.180 nan 8.380 nan 0.000 0.446 305 A N 3.240 126.085 122.820 0.040 0.000 1.978 305 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 305 A C 2.013 179.499 177.584 -0.164 0.000 1.170 305 A CA 1.346 53.383 52.037 0.000 0.000 0.636 305 A CB -0.376 18.615 19.000 -0.016 0.000 0.810 305 A HN 0.841 nan 8.150 nan 0.000 0.448 306 R N -1.443 118.878 120.500 -0.298 0.000 2.083 306 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 306 R C 1.520 177.571 176.300 -0.415 0.000 1.137 306 R CA 1.794 57.647 56.100 -0.412 0.000 0.951 306 R CB -0.943 28.998 30.300 -0.599 0.000 0.851 306 R HN 0.412 nan 8.270 nan 0.000 0.434 307 F N 2.843 122.661 119.950 -0.219 0.000 2.546 307 F HA -0.071 4.455 4.527 -0.002 0.000 0.298 307 F C 2.632 178.131 175.800 -0.502 0.000 1.120 307 F CA 0.846 58.681 58.000 -0.275 0.000 1.456 307 F CB -0.591 38.309 39.000 -0.167 0.000 1.088 307 F HN 0.171 nan 8.300 nan 0.000 0.572 308 S N 0.352 115.666 115.700 -0.643 0.000 2.392 308 S HA -0.260 4.208 4.470 -0.002 0.000 0.232 308 S C 1.301 175.817 174.600 -0.140 0.000 1.041 308 S CA 1.852 59.711 58.200 -0.568 0.000 1.026 308 S CB -0.474 62.587 63.200 -0.232 0.000 0.845 308 S HN 0.610 nan 8.310 nan 0.000 0.465 309 E N 0.586 120.736 120.200 -0.085 0.000 2.693 309 E HA 0.213 4.562 4.350 -0.002 0.000 0.214 309 E C -0.946 175.662 176.600 0.015 0.000 0.990 309 E CA -0.282 56.111 56.400 -0.012 0.000 1.047 309 E CB 0.260 29.951 29.700 -0.014 0.000 1.039 309 E HN 0.403 nan 8.360 nan 0.000 0.475 310 D N 1.648 122.070 120.400 0.037 0.000 2.339 310 D HA 0.037 4.676 4.640 -0.002 0.000 0.256 310 D C 0.779 177.129 176.300 0.084 0.000 1.214 310 D CA -0.065 53.983 54.000 0.080 0.000 0.877 310 D CB 0.960 41.871 40.800 0.186 0.000 1.111 310 D HN 0.083 nan 8.370 nan 0.000 0.478 311 L N 3.182 124.443 121.223 0.063 0.000 2.591 311 L HA 0.065 4.404 4.340 -0.002 0.000 0.228 311 L C 0.894 177.798 176.870 0.056 0.000 1.133 311 L CA 0.510 55.386 54.840 0.060 0.000 0.880 311 L CB -0.338 41.745 42.059 0.040 0.000 1.033 311 L HN 0.183 nan 8.230 nan 0.000 0.450 312 K N 1.111 121.545 120.400 0.058 0.000 2.107 312 K HA 0.268 4.586 4.320 -0.002 0.000 0.251 312 K C -2.238 174.388 176.600 0.042 0.000 1.012 312 K CA -1.575 54.740 56.287 0.048 0.000 0.920 312 K CB 0.082 32.612 32.500 0.050 0.000 1.033 312 K HN -0.104 nan 8.250 nan 0.000 0.478 313 P HA 0.079 nan 4.420 nan 0.000 0.278 313 P C 0.563 177.835 177.300 -0.048 0.000 1.258 313 P CA -0.386 62.726 63.100 0.021 0.000 0.811 313 P CB 0.684 32.411 31.700 0.046 0.000 1.063 314 L N -0.853 120.283 121.223 -0.144 0.000 2.103 314 L HA -0.152 4.187 4.340 -0.002 0.000 0.215 314 L C 1.231 177.959 176.870 -0.236 0.000 1.080 314 L CA 1.814 56.459 54.840 -0.325 0.000 0.764 314 L CB -0.571 41.079 42.059 -0.682 0.000 0.890 314 L HN 0.482 nan 8.230 nan 0.000 0.435 315 D N -1.927 118.416 120.400 -0.095 0.000 2.763 315 D HA 0.128 4.767 4.640 -0.002 0.000 0.235 315 D C 0.158 176.535 176.300 0.128 0.000 1.334 315 D CA -0.166 53.873 54.000 0.065 0.000 0.950 315 D CB 1.821 42.734 40.800 0.188 0.000 1.433 315 D HN -0.218 nan 8.370 nan 0.000 0.580 316 S N 2.079 117.847 115.700 0.113 0.000 2.547 316 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 316 S C 1.307 175.968 174.600 0.101 0.000 0.980 316 S CA 0.476 58.733 58.200 0.094 0.000 0.941 316 S CB 0.330 63.571 63.200 0.069 0.000 0.763 316 S HN 0.484 nan 8.310 nan 0.000 0.532 317 E N 0.079 120.379 120.200 0.166 0.000 2.307 317 E HA 0.098 4.447 4.350 -0.002 0.000 0.195 317 E C 0.972 177.605 176.600 0.055 0.000 0.975 317 E CA -0.062 56.404 56.400 0.109 0.000 0.878 317 E CB -0.219 29.571 29.700 0.150 0.000 0.845 317 E HN 0.403 nan 8.360 nan 0.000 0.488 318 C N 1.969 121.405 119.300 0.226 0.000 2.702 318 C HA -0.030 4.429 4.460 -0.002 0.000 0.411 318 C C 1.724 176.743 174.990 0.049 0.000 1.286 318 C CA -0.021 59.122 59.018 0.208 0.000 1.979 318 C CB -0.185 27.793 27.740 0.396 0.000 2.728 318 C HN 0.411 nan 8.230 nan 0.000 0.652 319 H N 2.165 121.380 119.070 0.242 0.000 2.729 319 H HA 0.114 4.669 4.556 -0.002 0.000 0.263 319 H C 1.463 176.887 175.328 0.160 0.000 0.961 319 H CA 0.777 56.927 56.048 0.169 0.000 1.217 319 H CB -0.801 29.044 29.762 0.139 0.000 1.447 319 H HN 0.921 nan 8.280 nan 0.000 0.496 320 C N 1.964 121.447 119.300 0.304 0.000 2.494 320 C HA 0.219 4.678 4.460 -0.002 0.000 0.399 320 C C 2.282 177.413 174.990 0.235 0.000 1.388 320 C CA 0.090 59.261 59.018 0.254 0.000 1.657 320 C CB 0.042 27.940 27.740 0.263 0.000 2.585 320 C HN 0.534 nan 8.230 nan 0.000 0.601 321 A N 3.579 126.525 122.820 0.210 0.000 2.032 321 A HA -0.058 4.261 4.320 -0.002 0.000 0.221 321 A C 2.109 179.843 177.584 0.251 0.000 1.165 321 A CA 2.244 54.395 52.037 0.190 0.000 0.645 321 A CB -0.773 18.346 19.000 0.197 0.000 0.807 321 A HN 1.108 nan 8.150 nan 0.000 0.453 322 V N -0.783 119.348 119.914 0.363 0.000 2.237 322 V HA -0.300 3.819 4.120 -0.002 0.000 0.245 322 V C 2.320 178.625 176.094 0.352 0.000 1.046 322 V CA 2.024 64.638 62.300 0.522 0.000 1.007 322 V CB -1.038 31.032 31.823 0.412 0.000 0.638 322 V HN 0.676 nan 8.190 nan 0.000 0.445 323 C N 0.450 119.906 119.300 0.260 0.000 2.514 323 C HA -0.000 4.459 4.460 -0.002 0.000 0.289 323 C C 2.316 177.368 174.990 0.103 0.000 1.458 323 C CA 0.105 59.225 59.018 0.171 0.000 1.669 323 C CB -1.711 26.144 27.740 0.191 0.000 1.613 323 C HN 0.567 nan 8.230 nan 0.000 0.594 324 Q N 0.208 120.045 119.800 0.062 0.000 2.396 324 Q HA 0.077 4.416 4.340 -0.002 0.000 0.220 324 Q C 2.089 177.991 176.000 -0.163 0.000 0.900 324 Q CA 0.785 56.578 55.803 -0.018 0.000 0.925 324 Q CB 0.146 28.884 28.738 -0.001 0.000 1.065 324 Q HN 0.727 nan 8.270 nan 0.000 0.535 325 K N -1.498 118.696 120.400 -0.342 0.000 2.511 325 K HA 0.090 4.408 4.320 -0.002 0.000 0.209 325 K C -0.354 175.732 176.600 -0.857 0.000 1.301 325 K CA -0.044 55.802 56.287 -0.735 0.000 0.967 325 K CB 1.121 32.860 32.500 -1.269 0.000 1.109 325 K HN -0.089 nan 8.250 nan 0.000 0.561 326 W N 1.737 123.064 121.300 0.044 0.000 2.706 326 W HA 0.354 5.013 4.660 -0.002 0.000 0.346 326 W C -0.089 176.467 176.519 0.063 0.000 1.071 326 W CA -0.807 56.575 57.345 0.060 0.000 1.206 326 W CB 1.413 30.963 29.460 0.151 0.000 1.413 326 W HN -0.071 nan 8.180 nan 0.000 0.542 327 S N 0.649 116.536 115.700 0.312 0.000 2.690 327 S HA 0.458 4.927 4.470 -0.002 0.000 0.291 327 S C 0.831 175.539 174.600 0.180 0.000 1.138 327 S CA -0.655 57.659 58.200 0.191 0.000 1.013 327 S CB 2.430 65.723 63.200 0.155 0.000 1.053 327 S HN 0.365 nan 8.310 nan 0.000 0.539 328 R N 1.169 121.721 120.500 0.086 0.000 2.094 328 R HA -0.056 4.283 4.340 -0.002 0.000 0.239 328 R C 2.607 178.976 176.300 0.116 0.000 1.137 328 R CA 2.001 58.110 56.100 0.014 0.000 0.943 328 R CB -1.532 28.760 30.300 -0.013 0.000 0.850 328 R HN 0.877 nan 8.270 nan 0.000 0.433 329 A N -0.284 122.628 122.820 0.153 0.000 1.896 329 A HA -0.306 4.013 4.320 -0.002 0.000 0.220 329 A C 2.154 179.910 177.584 0.286 0.000 1.206 329 A CA 2.058 54.206 52.037 0.185 0.000 0.647 329 A CB -1.047 18.046 19.000 0.155 0.000 0.828 329 A HN 0.524 nan 8.150 nan 0.000 0.455 330 Y N 0.224 120.625 120.300 0.168 0.000 2.200 330 Y HA -0.080 4.469 4.550 -0.002 0.000 0.290 330 Y C 2.077 178.064 175.900 0.147 0.000 1.137 330 Y CA 1.453 59.665 58.100 0.188 0.000 1.163 330 Y CB -0.261 38.331 38.460 0.219 0.000 0.988 330 Y HN 0.280 nan 8.280 nan 0.000 0.518 331 I N -0.515 120.099 120.570 0.074 0.000 2.454 331 I HA -0.319 3.850 4.170 -0.002 0.000 0.254 331 I C 2.286 178.356 176.117 -0.079 0.000 1.156 331 I CA 1.689 62.933 61.300 -0.093 0.000 1.433 331 I CB -0.537 37.431 38.000 -0.052 0.000 1.082 331 I HN 0.310 nan 8.210 nan 0.000 0.432 332 H N 0.536 119.571 119.070 -0.058 0.000 2.270 332 H HA -0.269 4.286 4.556 -0.002 0.000 0.299 332 H C 2.394 177.699 175.328 -0.039 0.000 1.077 332 H CA 2.472 58.510 56.048 -0.016 0.000 1.294 332 H CB -0.236 29.577 29.762 0.085 0.000 1.371 332 H HN 0.354 nan 8.280 nan 0.000 0.491 333 H N -0.109 118.959 119.070 -0.004 0.000 2.257 333 H HA -0.172 4.383 4.556 -0.002 0.000 0.292 333 H C 2.089 177.283 175.328 -0.224 0.000 1.075 333 H CA 2.289 58.273 56.048 -0.107 0.000 1.212 333 H CB -0.796 28.931 29.762 -0.059 0.000 1.354 333 H HN 0.321 nan 8.280 nan 0.000 0.497 334 L N 0.289 121.130 121.223 -0.636 0.000 1.987 334 L HA -0.264 4.075 4.340 -0.002 0.000 0.230 334 L C 2.768 179.378 176.870 -0.433 0.000 1.089 334 L CA 1.873 56.337 54.840 -0.627 0.000 0.802 334 L CB -1.294 40.431 42.059 -0.557 0.000 0.905 334 L HN 0.468 nan 8.230 nan 0.000 0.441 335 I N -0.987 119.391 120.570 -0.320 0.000 2.118 335 I HA -0.337 3.832 4.170 -0.002 0.000 0.241 335 I C 2.712 178.681 176.117 -0.246 0.000 1.070 335 I CA 1.486 62.641 61.300 -0.242 0.000 1.327 335 I CB -0.917 36.969 38.000 -0.189 0.000 1.034 335 I HN 0.352 nan 8.210 nan 0.000 0.405 336 R N 0.458 120.779 120.500 -0.298 0.000 2.091 336 R HA -0.152 4.187 4.340 -0.002 0.000 0.238 336 R C 2.262 178.421 176.300 -0.235 0.000 1.136 336 R CA 1.790 57.721 56.100 -0.282 0.000 0.959 336 R CB -0.292 29.762 30.300 -0.410 0.000 0.856 336 R HN 0.432 nan 8.270 nan 0.000 0.437 337 A N -0.905 121.730 122.820 -0.308 0.000 2.119 337 A HA 0.141 4.460 4.320 -0.002 0.000 0.217 337 A C 1.375 178.831 177.584 -0.214 0.000 1.153 337 A CA 1.023 52.892 52.037 -0.280 0.000 0.692 337 A CB -0.251 18.451 19.000 -0.496 0.000 0.799 337 A HN 0.514 nan 8.150 nan 0.000 0.458 338 G N -0.736 107.936 108.800 -0.213 0.000 2.142 338 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.225 338 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.225 338 G C -0.264 174.543 174.900 -0.155 0.000 1.015 338 G CA 0.195 45.202 45.100 -0.156 0.000 0.716 338 G HN 0.411 nan 8.290 nan 0.000 0.508 339 E N -0.689 119.388 120.200 -0.205 0.000 2.349 339 E HA 0.480 4.829 4.350 -0.002 0.000 0.262 339 E C 1.759 178.269 176.600 -0.149 0.000 1.088 339 E CA -0.798 55.494 56.400 -0.179 0.000 0.899 339 E CB 0.766 30.324 29.700 -0.236 0.000 1.044 339 E HN 0.225 nan 8.360 nan 0.000 0.420 340 I N 1.155 121.656 120.570 -0.115 0.000 2.584 340 I HA -0.173 3.996 4.170 -0.002 0.000 0.255 340 I C 2.001 178.051 176.117 -0.113 0.000 1.145 340 I CA 0.269 61.511 61.300 -0.096 0.000 1.462 340 I CB 0.012 37.971 38.000 -0.069 0.000 1.102 340 I HN 0.324 nan 8.210 nan 0.000 0.433 341 L N 1.132 122.275 121.223 -0.133 0.000 2.353 341 L HA -0.037 4.302 4.340 -0.002 0.000 0.220 341 L C 2.038 178.782 176.870 -0.211 0.000 1.133 341 L CA 1.551 56.291 54.840 -0.165 0.000 0.798 341 L CB -0.957 41.001 42.059 -0.169 0.000 0.922 341 L HN 0.136 nan 8.230 nan 0.000 0.445 342 G N -1.046 107.630 108.800 -0.208 0.000 2.424 342 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.214 342 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.214 342 G C 1.596 176.410 174.900 -0.142 0.000 1.202 342 G CA 0.633 45.608 45.100 -0.209 0.000 0.793 342 G HN 0.546 nan 8.290 nan 0.000 0.534 343 A N 0.537 123.289 122.820 -0.114 0.000 1.908 343 A HA -0.072 4.247 4.320 -0.002 0.000 0.218 343 A C 2.491 180.040 177.584 -0.058 0.000 1.181 343 A CA 2.087 54.079 52.037 -0.075 0.000 0.627 343 A CB -0.436 18.525 19.000 -0.066 0.000 0.818 343 A HN 0.399 nan 8.150 nan 0.000 0.445 344 M N -1.404 118.153 119.600 -0.073 0.000 2.065 344 M HA -0.167 4.312 4.480 -0.002 0.000 0.259 344 M C 2.059 178.333 176.300 -0.044 0.000 1.071 344 M CA 1.470 56.737 55.300 -0.055 0.000 1.109 344 M CB -0.439 32.117 32.600 -0.073 0.000 1.313 344 M HN 0.353 nan 8.290 nan 0.000 0.408 345 L N -0.356 120.811 121.223 -0.094 0.000 2.046 345 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 345 L C 2.445 179.330 176.870 0.026 0.000 1.077 345 L CA 1.727 56.527 54.840 -0.067 0.000 0.747 345 L CB -0.857 41.091 42.059 -0.184 0.000 0.896 345 L HN 0.335 nan 8.230 nan 0.000 0.432 346 M N -1.180 118.418 119.600 -0.003 0.000 2.084 346 M HA -0.189 4.290 4.480 -0.002 0.000 0.259 346 M C 2.287 178.651 176.300 0.107 0.000 1.072 346 M CA 2.070 57.393 55.300 0.038 0.000 1.107 346 M CB -1.622 30.967 32.600 -0.018 0.000 1.299 346 M HN 0.225 nan 8.290 nan 0.000 0.413 347 T N 0.265 114.858 114.554 0.065 0.000 2.653 347 T HA -0.251 4.098 4.350 -0.002 0.000 0.268 347 T C 1.739 176.499 174.700 0.099 0.000 1.035 347 T CA 2.088 64.233 62.100 0.075 0.000 1.154 347 T CB -0.416 68.472 68.868 0.035 0.000 0.862 347 T HN 0.481 nan 8.240 nan 0.000 0.441 348 E N -0.073 120.189 120.200 0.103 0.000 2.058 348 E HA -0.278 4.071 4.350 -0.002 0.000 0.194 348 E C 2.098 178.788 176.600 0.150 0.000 0.997 348 E CA 1.631 58.105 56.400 0.123 0.000 0.801 348 E CB -0.149 29.633 29.700 0.136 0.000 0.746 348 E HN 0.738 nan 8.360 nan 0.000 0.450 349 H N 0.362 119.512 119.070 0.133 0.000 2.293 349 H HA -0.086 4.469 4.556 -0.002 0.000 0.300 349 H C 1.899 177.352 175.328 0.209 0.000 1.082 349 H CA 2.347 58.490 56.048 0.159 0.000 1.308 349 H CB -0.238 29.592 29.762 0.114 0.000 1.375 349 H HN 0.122 nan 8.280 nan 0.000 0.495 350 N N 0.139 118.885 118.700 0.076 0.000 2.036 350 N HA -0.152 4.586 4.740 -0.002 0.000 0.195 350 N C 1.830 177.448 175.510 0.179 0.000 1.037 350 N CA 1.625 54.793 53.050 0.197 0.000 0.855 350 N CB -0.411 38.265 38.487 0.316 0.000 1.033 350 N HN 0.326 nan 8.380 nan 0.000 0.423 351 I N 0.946 121.581 120.570 0.108 0.000 2.179 351 I HA -0.174 3.995 4.170 -0.002 0.000 0.242 351 I C 2.152 178.337 176.117 0.114 0.000 1.088 351 I CA 0.863 62.228 61.300 0.107 0.000 1.357 351 I CB -0.907 37.149 38.000 0.093 0.000 1.051 351 I HN 0.112 nan 8.210 nan 0.000 0.409 352 A N -0.378 122.488 122.820 0.076 0.000 1.940 352 A HA -0.270 4.049 4.320 -0.002 0.000 0.219 352 A C 2.341 179.937 177.584 0.021 0.000 1.176 352 A CA 1.663 53.743 52.037 0.071 0.000 0.631 352 A CB -1.136 17.921 19.000 0.095 0.000 0.814 352 A HN 0.419 nan 8.150 nan 0.000 0.446 353 F N -0.778 119.047 119.950 -0.208 0.000 2.075 353 F HA -0.169 4.357 4.527 -0.002 0.000 0.297 353 F C 2.118 177.758 175.800 -0.266 0.000 1.113 353 F CA 1.706 59.528 58.000 -0.296 0.000 1.218 353 F CB -0.635 38.114 39.000 -0.419 0.000 0.984 353 F HN 0.295 nan 8.300 nan 0.000 0.472 354 Y N 0.889 120.979 120.300 -0.349 0.000 2.114 354 Y HA -0.313 4.236 4.550 -0.002 0.000 0.282 354 Y C 2.688 178.353 175.900 -0.391 0.000 1.165 354 Y CA 2.056 59.835 58.100 -0.534 0.000 1.148 354 Y CB -0.881 37.196 38.460 -0.637 0.000 0.972 354 Y HN 0.132 nan 8.280 nan 0.000 0.504 355 Q N 0.177 119.961 119.800 -0.027 0.000 2.061 355 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 355 Q C 2.188 178.147 176.000 -0.068 0.000 0.984 355 Q CA 1.744 57.554 55.803 0.012 0.000 0.846 355 Q CB -0.706 28.079 28.738 0.079 0.000 0.902 355 Q HN 0.626 nan 8.270 nan 0.000 0.421 356 Q N -0.043 119.692 119.800 -0.108 0.000 2.135 356 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 356 Q C 2.121 178.074 176.000 -0.079 0.000 0.981 356 Q CA 1.061 56.845 55.803 -0.032 0.000 0.856 356 Q CB -0.189 28.579 28.738 0.050 0.000 0.902 356 Q HN 0.211 nan 8.270 nan 0.000 0.425 357 L N 0.009 120.987 121.223 -0.409 0.000 2.005 357 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 357 L C 2.070 178.808 176.870 -0.220 0.000 1.072 357 L CA 1.653 56.269 54.840 -0.373 0.000 0.744 357 L CB -0.405 41.110 42.059 -0.908 0.000 0.895 357 L HN 0.180 nan 8.230 nan 0.000 0.433 358 M N -0.694 118.762 119.600 -0.242 0.000 2.108 358 M HA -0.223 4.256 4.480 -0.002 0.000 0.261 358 M C 2.318 178.563 176.300 -0.093 0.000 1.066 358 M CA 1.766 56.983 55.300 -0.139 0.000 1.107 358 M CB -1.459 31.115 32.600 -0.043 0.000 1.356 358 M HN 0.453 nan 8.290 nan 0.000 0.406 359 Q N 1.031 120.790 119.800 -0.067 0.000 2.030 359 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 359 Q C 1.929 177.870 176.000 -0.097 0.000 0.986 359 Q CA 1.813 57.588 55.803 -0.046 0.000 0.843 359 Q CB -0.192 28.545 28.738 -0.001 0.000 0.904 359 Q HN 0.213 nan 8.270 nan 0.000 0.420 360 K N 0.292 120.624 120.400 -0.113 0.000 2.074 360 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 360 K C 2.204 178.502 176.600 -0.504 0.000 1.048 360 K CA 1.608 57.725 56.287 -0.284 0.000 0.926 360 K CB -0.692 31.658 32.500 -0.251 0.000 0.713 360 K HN 0.399 nan 8.250 nan 0.000 0.444 361 I N 0.717 121.048 120.570 -0.398 0.000 2.127 361 I HA -0.313 3.856 4.170 -0.002 0.000 0.241 361 I C 2.545 178.553 176.117 -0.182 0.000 1.075 361 I CA 1.372 62.524 61.300 -0.247 0.000 1.334 361 I CB -0.314 37.645 38.000 -0.068 0.000 1.040 361 I HN 0.171 nan 8.210 nan 0.000 0.405 362 R N 0.615 121.028 120.500 -0.146 0.000 2.105 362 R HA -0.185 4.154 4.340 -0.002 0.000 0.239 362 R C 1.778 178.019 176.300 -0.097 0.000 1.135 362 R CA 1.697 57.733 56.100 -0.106 0.000 0.967 362 R CB -0.417 29.844 30.300 -0.064 0.000 0.861 362 R HN 0.412 nan 8.270 nan 0.000 0.442 363 D N -0.344 119.988 120.400 -0.114 0.000 2.234 363 D HA -0.083 4.556 4.640 -0.002 0.000 0.205 363 D C 1.926 178.176 176.300 -0.084 0.000 0.962 363 D CA 1.421 55.366 54.000 -0.092 0.000 0.855 363 D CB -0.058 40.687 40.800 -0.093 0.000 0.951 363 D HN 0.215 nan 8.370 nan 0.000 0.500 364 S N -0.304 115.325 115.700 -0.118 0.000 2.470 364 S HA 0.030 4.499 4.470 -0.002 0.000 0.225 364 S C 2.054 176.700 174.600 0.077 0.000 1.006 364 S CA 0.119 58.301 58.200 -0.031 0.000 0.934 364 S CB -0.271 62.878 63.200 -0.086 0.000 0.778 364 S HN 0.194 nan 8.310 nan 0.000 0.517 365 I N 1.563 122.149 120.570 0.026 0.000 2.406 365 I HA -0.049 4.120 4.170 -0.002 0.000 0.249 365 I C 2.477 178.589 176.117 -0.009 0.000 1.122 365 I CA 0.773 62.072 61.300 -0.001 0.000 1.431 365 I CB -0.373 37.541 38.000 -0.142 0.000 1.087 365 I HN 0.281 nan 8.210 nan 0.000 0.424 366 S N 0.447 116.130 115.700 -0.027 0.000 2.402 366 S HA -0.132 4.337 4.470 -0.002 0.000 0.229 366 S C 1.511 176.105 174.600 -0.009 0.000 1.021 366 S CA 1.148 59.333 58.200 -0.025 0.000 0.974 366 S CB -0.200 62.980 63.200 -0.034 0.000 0.800 366 S HN 0.470 nan 8.310 nan 0.000 0.484 367 E N 0.392 120.592 120.200 0.000 0.000 2.463 367 E HA 0.236 4.585 4.350 -0.002 0.000 0.193 367 E C 0.797 177.414 176.600 0.029 0.000 1.041 367 E CA 0.031 56.437 56.400 0.009 0.000 0.879 367 E CB 0.115 29.817 29.700 0.004 0.000 0.997 367 E HN 0.447 nan 8.360 nan 0.000 0.478 368 G N 3.253 112.079 108.800 0.043 0.000 2.366 368 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.299 368 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.299 368 G C 0.451 175.400 174.900 0.082 0.000 1.020 368 G CA 0.933 46.071 45.100 0.064 0.000 1.026 368 G HN 0.468 nan 8.290 nan 0.000 0.512 369 R N -1.432 119.135 120.500 0.112 0.000 2.582 369 R HA 0.354 4.693 4.340 -0.002 0.000 0.453 369 R C 1.164 177.562 176.300 0.164 0.000 0.969 369 R CA -0.235 55.930 56.100 0.109 0.000 1.113 369 R CB -0.302 30.043 30.300 0.075 0.000 1.507 369 R HN 0.268 nan 8.270 nan 0.000 0.587 370 F N 1.341 121.333 119.950 0.071 0.000 2.293 370 F HA 0.022 4.547 4.527 -0.002 0.000 0.300 370 F C 2.070 177.976 175.800 0.177 0.000 1.086 370 F CA 1.428 59.501 58.000 0.121 0.000 1.375 370 F CB 0.260 39.301 39.000 0.069 0.000 1.045 370 F HN 0.187 nan 8.300 nan 0.000 0.516 371 S N -0.467 115.215 115.700 -0.029 0.000 2.371 371 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 371 S C 2.036 176.565 174.600 -0.117 0.000 1.029 371 S CA 1.234 59.364 58.200 -0.118 0.000 0.978 371 S CB -0.379 62.832 63.200 0.019 0.000 0.833 371 S HN 0.532 nan 8.310 nan 0.000 0.466 372 Q N 0.750 120.532 119.800 -0.028 0.000 2.020 372 Q HA -0.088 4.251 4.340 -0.002 0.000 0.202 372 Q C 1.759 177.742 176.000 -0.029 0.000 0.982 372 Q CA 2.061 57.858 55.803 -0.010 0.000 0.838 372 Q CB -0.989 27.768 28.738 0.031 0.000 0.899 372 Q HN 0.603 nan 8.270 nan 0.000 0.423 373 F N 0.552 120.417 119.950 -0.143 0.000 2.065 373 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 373 F C 1.955 177.661 175.800 -0.157 0.000 1.112 373 F CA 2.185 60.104 58.000 -0.136 0.000 1.212 373 F CB -0.956 37.963 39.000 -0.134 0.000 0.975 373 F HN 0.136 nan 8.300 nan 0.000 0.476 374 A N 0.078 122.591 122.820 -0.512 0.000 1.917 374 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 374 A C 2.222 179.650 177.584 -0.259 0.000 1.182 374 A CA 2.035 53.756 52.037 -0.527 0.000 0.633 374 A CB -1.011 17.639 19.000 -0.583 0.000 0.819 374 A HN 0.668 nan 8.150 nan 0.000 0.448 375 Q N -0.638 119.052 119.800 -0.183 0.000 2.046 375 Q HA -0.181 4.158 4.340 -0.002 0.000 0.200 375 Q C 1.561 177.512 176.000 -0.082 0.000 0.975 375 Q CA 1.544 57.301 55.803 -0.077 0.000 0.836 375 Q CB -0.285 28.426 28.738 -0.046 0.000 0.896 375 Q HN 0.650 nan 8.270 nan 0.000 0.428 376 D N 0.148 120.472 120.400 -0.127 0.000 2.182 376 D HA -0.160 4.479 4.640 -0.002 0.000 0.201 376 D C 1.570 177.777 176.300 -0.154 0.000 0.986 376 D CA 0.755 54.685 54.000 -0.116 0.000 0.847 376 D CB -0.323 40.416 40.800 -0.101 0.000 0.942 376 D HN 0.145 nan 8.370 nan 0.000 0.467 377 F N 2.281 121.992 119.950 -0.398 0.000 2.031 377 F HA -0.143 4.383 4.527 -0.002 0.000 0.295 377 F C 2.387 178.078 175.800 -0.183 0.000 1.133 377 F CA 1.486 59.270 58.000 -0.360 0.000 1.188 377 F CB -0.184 38.433 39.000 -0.639 0.000 0.974 377 F HN -0.251 nan 8.300 nan 0.000 0.473 378 R N 0.603 120.982 120.500 -0.201 0.000 2.119 378 R HA -0.217 4.122 4.340 -0.002 0.000 0.246 378 R C 2.383 178.647 176.300 -0.061 0.000 1.146 378 R CA 1.266 57.262 56.100 -0.174 0.000 0.962 378 R CB -1.159 29.312 30.300 0.285 0.000 0.863 378 R HN 0.472 nan 8.270 nan 0.000 0.442 379 A N 1.692 124.496 122.820 -0.027 0.000 1.837 379 A HA -0.268 4.051 4.320 -0.002 0.000 0.216 379 A C 2.177 179.740 177.584 -0.034 0.000 1.210 379 A CA 1.853 53.897 52.037 0.012 0.000 0.632 379 A CB -0.754 18.236 19.000 -0.017 0.000 0.843 379 A HN 0.349 nan 8.150 nan 0.000 0.448 380 R N -2.319 118.121 120.500 -0.101 0.000 2.091 380 R HA -0.209 4.129 4.340 -0.002 0.000 0.238 380 R C 2.086 178.306 176.300 -0.132 0.000 1.136 380 R CA 2.066 58.115 56.100 -0.086 0.000 0.959 380 R CB -0.546 29.719 30.300 -0.058 0.000 0.856 380 R HN 0.615 nan 8.270 nan 0.000 0.437 381 Y N -0.012 119.989 120.300 -0.499 0.000 2.274 381 Y HA -0.159 4.389 4.550 -0.002 0.000 0.290 381 Y C 1.174 176.824 175.900 -0.416 0.000 1.145 381 Y CA 1.545 59.261 58.100 -0.641 0.000 1.203 381 Y CB -0.039 37.574 38.460 -1.412 0.000 0.984 381 Y HN 0.039 nan 8.280 nan 0.000 0.533 382 F N -1.182 118.685 119.950 -0.138 0.000 2.765 382 F HA 0.263 4.788 4.527 -0.002 0.000 0.302 382 F C 2.140 177.874 175.800 -0.111 0.000 1.111 382 F CA 0.225 58.152 58.000 -0.121 0.000 1.359 382 F CB -0.925 38.056 39.000 -0.032 0.000 1.097 382 F HN 0.094 nan 8.300 nan 0.000 0.577 383 A N 0.190 123.035 122.820 0.043 0.000 1.854 383 A HA -0.036 4.283 4.320 -0.002 0.000 0.214 383 A C 1.565 179.136 177.584 -0.021 0.000 1.192 383 A CA 1.114 53.159 52.037 0.013 0.000 0.611 383 A CB -0.400 18.596 19.000 -0.007 0.000 0.832 383 A HN 0.295 nan 8.150 nan 0.000 0.442 384 R N -1.397 119.062 120.500 -0.069 0.000 3.407 384 R HA -0.141 4.198 4.340 -0.002 0.000 0.277 384 R C -1.353 174.918 176.300 -0.047 0.000 1.119 384 R CA 0.723 56.770 56.100 -0.089 0.000 0.750 384 R CB -2.538 27.715 30.300 -0.078 0.000 1.258 384 R HN 0.586 nan 8.270 nan 0.000 0.432 385 N N 0.631 119.313 118.700 -0.031 0.000 2.868 385 N HA 0.175 4.914 4.740 -0.002 0.000 0.252 385 N C -0.799 174.713 175.510 0.003 0.000 1.130 385 N CA 0.229 53.271 53.050 -0.012 0.000 1.026 385 N CB 1.000 39.483 38.487 -0.006 0.000 1.335 385 N HN 0.395 nan 8.380 nan 0.000 0.516 386 S N 0.000 115.706 115.700 0.009 0.000 2.498 386 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 386 S CA 0.000 58.225 58.200 0.042 0.000 1.107 386 S CB 0.000 63.228 63.200 0.047 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517