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 1w5m_1_A DATA FIRST_RESID 7 DATA SEQUENCE NRAYPYTRLR RNRRDDFSRR LVRENVLTVD DLILPVFVLD GVNQRESIPS DATA SEQUENCE MPGVERLSID QLLIEAEEWV ALGIPALALF PVTPVEKKSL DAAEAYNPEG DATA SEQUENCE IAQRATRALR ERFPELGIIT DVCLDPFTTH GQCGILDDDG YVLNDVSIDV DATA SEQUENCE LVRQALSHAE AGAQVVAPSD MMDGRIGAIR EALESAGHTN VRVMAYSAKY DATA SEQUENCE ASAYYGPFRD AVGSASNLGK GNKATYQMDP ANSDEALHEV AADLAEGADM DATA SEQUENCE VMVKPGMPYL DIVRRVKDEF RAPTFVYQVS GEYAMHMGAI QNGWLAESVI DATA SEQUENCE LESLTAFKRA GADGILTYFA KQAAEQLRRG 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.492 175.510 -0.030 0.000 1.280 7 N CA 0.000 53.033 53.050 -0.029 0.000 0.885 7 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 8 R N 1.309 121.805 120.500 -0.008 0.000 2.347 8 R HA 0.655 4.995 4.340 -0.000 0.000 0.304 8 R C -0.135 176.184 176.300 0.032 0.000 1.072 8 R CA 0.093 56.199 56.100 0.010 0.000 0.980 8 R CB 0.855 31.168 30.300 0.022 0.000 0.986 8 R HN 0.193 nan 8.270 nan 0.000 0.448 9 A N 3.235 126.086 122.820 0.052 0.000 2.455 9 A HA 0.230 4.550 4.320 -0.000 0.000 0.300 9 A C -1.419 176.280 177.584 0.191 0.000 1.040 9 A CA -0.763 51.335 52.037 0.102 0.000 0.697 9 A CB 0.862 19.899 19.000 0.063 0.000 1.265 9 A HN 0.748 nan 8.150 nan 0.000 0.407 10 Y N 4.535 124.881 120.300 0.077 0.000 2.610 10 Y HA 0.343 4.893 4.550 0.000 0.000 0.332 10 Y C -1.052 174.923 175.900 0.126 0.000 1.201 10 Y CA -0.285 57.865 58.100 0.084 0.000 1.465 10 Y CB 0.942 39.429 38.460 0.044 0.000 1.283 10 Y HN 0.543 nan 8.280 nan 0.000 0.563 11 P HA 0.003 nan 4.420 nan 0.000 0.261 11 P C 0.498 177.647 177.300 -0.251 0.000 1.268 11 P CA 0.598 63.258 63.100 -0.733 0.000 0.833 11 P CB 0.129 31.220 31.700 -1.015 0.000 1.231 12 Y N 1.274 121.481 120.300 -0.155 0.000 2.128 12 Y HA -0.087 4.463 4.550 -0.000 0.000 0.284 12 Y C 1.287 177.162 175.900 -0.042 0.000 1.154 12 Y CA 1.339 59.391 58.100 -0.079 0.000 1.149 12 Y CB -1.250 37.182 38.460 -0.047 0.000 0.976 12 Y HN -0.123 nan 8.280 nan 0.000 0.505 13 T N 2.616 117.271 114.554 0.169 0.000 2.733 13 T HA 0.439 4.789 4.350 -0.000 0.000 0.294 13 T C -0.257 174.520 174.700 0.127 0.000 0.956 13 T CA -0.611 61.557 62.100 0.114 0.000 0.987 13 T CB 0.431 69.362 68.868 0.104 0.000 0.920 13 T HN 0.052 nan 8.240 nan 0.000 0.470 14 R N 3.421 123.977 120.500 0.094 0.000 2.371 14 R HA 0.337 4.677 4.340 -0.000 0.000 0.312 14 R C 0.863 177.203 176.300 0.067 0.000 0.980 14 R CA -0.485 55.684 56.100 0.116 0.000 0.867 14 R CB 1.002 31.353 30.300 0.086 0.000 1.163 14 R HN 0.581 nan 8.270 nan 0.000 0.492 15 L N 1.948 123.208 121.223 0.061 0.000 2.450 15 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 15 L C 1.945 178.820 176.870 0.009 0.000 1.149 15 L CA 1.228 56.084 54.840 0.027 0.000 0.816 15 L CB -0.209 41.861 42.059 0.019 0.000 0.932 15 L HN 0.428 nan 8.230 nan 0.000 0.449 16 R N -0.211 120.298 120.500 0.016 0.000 2.235 16 R HA -0.057 4.283 4.340 -0.000 0.000 0.213 16 R C 2.254 178.548 176.300 -0.010 0.000 1.059 16 R CA 0.484 56.584 56.100 0.001 0.000 0.997 16 R CB -0.118 30.189 30.300 0.011 0.000 0.884 16 R HN 0.403 nan 8.270 nan 0.000 0.462 17 R N 0.540 121.037 120.500 -0.004 0.000 2.073 17 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 17 R C 1.581 177.851 176.300 -0.051 0.000 1.134 17 R CA 1.666 57.757 56.100 -0.016 0.000 0.952 17 R CB -0.401 29.897 30.300 -0.003 0.000 0.850 17 R HN 0.374 nan 8.270 nan 0.000 0.433 18 N N 0.384 119.047 118.700 -0.062 0.000 2.453 18 N HA -0.083 4.657 4.740 -0.000 0.000 0.183 18 N C 1.324 176.751 175.510 -0.138 0.000 1.041 18 N CA 0.402 53.383 53.050 -0.116 0.000 0.900 18 N CB 0.063 38.496 38.487 -0.089 0.000 0.961 18 N HN 0.170 nan 8.380 nan 0.000 0.443 19 R N 0.256 120.703 120.500 -0.088 0.000 2.313 19 R HA 0.077 4.417 4.340 -0.000 0.000 0.199 19 R C 1.759 178.012 176.300 -0.078 0.000 0.958 19 R CA 0.120 56.172 56.100 -0.080 0.000 1.047 19 R CB 0.109 30.381 30.300 -0.048 0.000 0.955 19 R HN 0.085 nan 8.270 nan 0.000 0.481 20 R N 1.262 121.714 120.500 -0.081 0.000 2.115 20 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 20 R C -0.277 175.997 176.300 -0.044 0.000 1.111 20 R CA 1.368 57.441 56.100 -0.046 0.000 0.976 20 R CB 0.178 30.464 30.300 -0.023 0.000 0.870 20 R HN 0.051 nan 8.270 nan 0.000 0.445 21 D N -1.360 118.976 120.400 -0.107 0.000 2.732 21 D HA 0.051 4.691 4.640 -0.000 0.000 0.229 21 D C -0.397 175.826 176.300 -0.128 0.000 1.152 21 D CA -0.450 53.514 54.000 -0.059 0.000 0.854 21 D CB 1.722 42.559 40.800 0.061 0.000 1.590 21 D HN -0.097 nan 8.370 nan 0.000 0.468 22 D N 0.688 121.077 120.400 -0.018 0.000 2.149 22 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 22 D C 1.917 178.197 176.300 -0.033 0.000 1.001 22 D CA 1.648 55.640 54.000 -0.013 0.000 0.849 22 D CB -0.084 40.741 40.800 0.042 0.000 0.939 22 D HN 0.493 nan 8.370 nan 0.000 0.449 23 F N 0.547 120.497 119.950 0.001 0.000 2.171 23 F HA -0.096 4.431 4.527 0.000 0.000 0.300 23 F C 2.364 178.164 175.800 0.001 0.000 1.090 23 F CA 1.625 59.626 58.000 0.001 0.000 1.293 23 F CB -1.149 37.852 39.000 0.001 0.000 1.013 23 F HN 0.015 nan 8.300 nan 0.000 0.486 24 S N 0.663 115.590 115.700 -1.289 0.000 2.395 24 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 24 S C 1.996 176.373 174.600 -0.371 0.000 1.027 24 S CA 0.535 58.178 58.200 -0.927 0.000 0.965 24 S CB -0.711 61.886 63.200 -1.005 0.000 0.812 24 S HN 0.495 nan 8.310 nan 0.000 0.482 25 R N 1.341 121.671 120.500 -0.283 0.000 2.083 25 R HA 0.034 4.374 4.340 -0.000 0.000 0.237 25 R C 2.769 179.011 176.300 -0.097 0.000 1.137 25 R CA 1.627 57.640 56.100 -0.145 0.000 0.951 25 R CB -0.318 29.919 30.300 -0.105 0.000 0.851 25 R HN 0.449 nan 8.270 nan 0.000 0.434 26 R N 0.537 120.990 120.500 -0.078 0.000 2.081 26 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 26 R C 2.392 178.682 176.300 -0.016 0.000 1.131 26 R CA 1.165 57.251 56.100 -0.023 0.000 0.960 26 R CB -0.386 29.925 30.300 0.019 0.000 0.856 26 R HN 0.205 nan 8.270 nan 0.000 0.436 27 L N 0.522 121.731 121.223 -0.023 0.000 2.083 27 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 27 L C 2.181 179.040 176.870 -0.018 0.000 1.083 27 L CA 1.092 55.933 54.840 0.001 0.000 0.752 27 L CB -0.304 41.767 42.059 0.020 0.000 0.899 27 L HN 0.197 nan 8.230 nan 0.000 0.433 28 V N -3.238 116.649 119.914 -0.045 0.000 3.621 28 V HA 0.124 4.244 4.120 -0.000 0.000 0.285 28 V C 1.207 177.282 176.094 -0.031 0.000 1.346 28 V CA -0.404 61.874 62.300 -0.037 0.000 1.104 28 V CB -0.481 31.312 31.823 -0.049 0.000 0.913 28 V HN 0.243 nan 8.190 nan 0.000 0.432 29 R N 1.425 121.907 120.500 -0.030 0.000 2.484 29 R HA 0.052 4.392 4.340 -0.000 0.000 0.293 29 R C 0.936 177.226 176.300 -0.017 0.000 1.023 29 R CA 0.557 56.642 56.100 -0.025 0.000 1.037 29 R CB 0.387 30.674 30.300 -0.022 0.000 0.951 29 R HN 0.577 nan 8.270 nan 0.000 0.418 30 E N 2.403 122.593 120.200 -0.018 0.000 2.318 30 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 30 E C -0.233 176.359 176.600 -0.012 0.000 0.998 30 E CA 0.475 56.866 56.400 -0.014 0.000 0.859 30 E CB 0.270 29.960 29.700 -0.015 0.000 0.812 30 E HN 0.544 nan 8.360 nan 0.000 0.492 31 N N 0.062 118.755 118.700 -0.013 0.000 2.324 31 N HA 0.249 4.989 4.740 -0.000 0.000 0.285 31 N C -1.565 173.939 175.510 -0.010 0.000 1.076 31 N CA -0.303 52.740 53.050 -0.011 0.000 0.864 31 N CB 2.915 41.395 38.487 -0.012 0.000 1.632 31 N HN -0.222 nan 8.380 nan 0.000 0.478 32 V N 2.224 122.135 119.914 -0.006 0.000 2.482 32 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 32 V C -0.130 175.964 176.094 -0.000 0.000 1.026 32 V CA -0.745 61.553 62.300 -0.003 0.000 0.856 32 V CB 1.922 33.745 31.823 -0.001 0.000 1.001 32 V HN 0.525 nan 8.190 nan 0.000 0.424 33 L N 5.705 126.929 121.223 0.002 0.000 2.426 33 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 33 L C 0.575 177.450 176.870 0.008 0.000 1.169 33 L CA 1.170 56.015 54.840 0.008 0.000 0.836 33 L CB 1.377 43.444 42.059 0.013 0.000 1.112 33 L HN 0.961 nan 8.230 nan 0.000 0.465 34 T N 0.911 115.470 114.554 0.009 0.000 2.887 34 T HA 0.258 4.608 4.350 -0.000 0.000 0.292 34 T C 0.765 175.472 174.700 0.010 0.000 1.087 34 T CA -0.081 62.024 62.100 0.009 0.000 1.009 34 T CB 1.028 69.901 68.868 0.008 0.000 1.203 34 T HN 0.456 nan 8.240 nan 0.000 0.518 35 V N 0.930 120.851 119.914 0.012 0.000 2.380 35 V HA -0.154 3.966 4.120 -0.000 0.000 0.251 35 V C 1.900 177.997 176.094 0.005 0.000 1.063 35 V CA 2.625 64.931 62.300 0.010 0.000 1.055 35 V CB -1.024 30.808 31.823 0.015 0.000 0.657 35 V HN 0.939 nan 8.190 nan 0.000 0.455 36 D N 0.118 120.522 120.400 0.007 0.000 2.311 36 D HA -0.121 4.519 4.640 -0.000 0.000 0.212 36 D C 1.625 177.931 176.300 0.010 0.000 0.972 36 D CA 1.306 55.311 54.000 0.009 0.000 0.887 36 D CB -0.281 40.525 40.800 0.010 0.000 0.915 36 D HN 0.598 nan 8.370 nan 0.000 0.497 37 D N -0.293 120.110 120.400 0.004 0.000 2.349 37 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 37 D C 0.519 176.815 176.300 -0.006 0.000 1.016 37 D CA 0.160 54.160 54.000 -0.000 0.000 0.870 37 D CB 0.739 41.539 40.800 -0.001 0.000 0.917 37 D HN 0.238 nan 8.370 nan 0.000 0.524 38 L N 1.268 122.480 121.223 -0.019 0.000 2.296 38 L HA 0.467 4.807 4.340 -0.000 0.000 0.286 38 L C -0.163 176.648 176.870 -0.098 0.000 1.023 38 L CA -0.508 54.300 54.840 -0.052 0.000 0.812 38 L CB 2.109 44.145 42.059 -0.038 0.000 1.223 38 L HN -0.322 nan 8.230 nan 0.000 0.421 39 I N 4.016 124.492 120.570 -0.157 0.000 2.465 39 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 39 I C -0.792 175.130 176.117 -0.326 0.000 1.014 39 I CA -0.710 60.455 61.300 -0.225 0.000 1.093 39 I CB 2.440 40.295 38.000 -0.242 0.000 1.267 39 I HN 0.358 nan 8.210 nan 0.000 0.431 40 L N 9.849 130.847 121.223 -0.375 0.000 2.255 40 L HA 0.565 4.905 4.340 -0.000 0.000 0.289 40 L C -2.491 174.083 176.870 -0.494 0.000 1.046 40 L CA -1.805 52.739 54.840 -0.492 0.000 0.816 40 L CB 0.592 42.241 42.059 -0.683 0.000 1.197 40 L HN 0.237 nan 8.230 nan 0.000 0.427 41 P HA 0.262 nan 4.420 nan 0.000 0.276 41 P C -1.269 175.820 177.300 -0.352 0.000 1.230 41 P CA -0.189 62.692 63.100 -0.364 0.000 0.776 41 P CB 1.246 32.671 31.700 -0.458 0.000 0.888 42 V N 3.734 123.502 119.914 -0.243 0.000 2.735 42 V HA 0.412 4.532 4.120 -0.000 0.000 0.310 42 V C -0.491 175.481 176.094 -0.203 0.000 1.061 42 V CA -0.508 61.660 62.300 -0.220 0.000 0.913 42 V CB 1.476 33.237 31.823 -0.102 0.000 1.005 42 V HN 0.286 nan 8.190 nan 0.000 0.428 43 F N 2.976 123.025 119.950 0.165 0.000 2.405 43 F HA 0.591 5.118 4.527 0.000 0.000 0.355 43 F C 0.185 176.032 175.800 0.079 0.000 1.121 43 F CA -0.708 57.357 58.000 0.108 0.000 1.112 43 F CB 1.481 40.489 39.000 0.014 0.000 1.126 43 F HN 0.141 nan 8.300 nan 0.000 0.481 44 V N 5.456 125.509 119.914 0.232 0.000 2.417 44 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 44 V C 0.065 176.225 176.094 0.109 0.000 1.024 44 V CA -0.861 61.525 62.300 0.144 0.000 0.861 44 V CB 1.506 33.390 31.823 0.102 0.000 0.985 44 V HN 0.562 nan 8.190 nan 0.000 0.436 45 L N 2.696 123.971 121.223 0.086 0.000 2.399 45 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 45 L C 0.385 177.283 176.870 0.047 0.000 1.089 45 L CA -0.480 54.392 54.840 0.054 0.000 0.802 45 L CB 1.168 43.252 42.059 0.042 0.000 1.180 45 L HN 0.570 nan 8.230 nan 0.000 0.454 46 D N 0.032 120.453 120.400 0.035 0.000 2.377 46 D HA 0.481 5.121 4.640 -0.000 0.000 0.245 46 D C 0.373 176.688 176.300 0.024 0.000 1.196 46 D CA 1.130 55.148 54.000 0.031 0.000 0.962 46 D CB 1.343 42.158 40.800 0.025 0.000 1.127 46 D HN 0.705 nan 8.370 nan 0.000 0.471 47 G N -0.875 107.938 108.800 0.021 0.000 2.660 47 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.215 47 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.215 47 G C -1.150 173.760 174.900 0.018 0.000 1.345 47 G CA -0.183 44.927 45.100 0.016 0.000 0.877 47 G HN 0.686 nan 8.290 nan 0.000 0.549 48 V N 0.927 120.849 119.914 0.014 0.000 2.789 48 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 48 V C 0.515 176.616 176.094 0.012 0.000 1.073 48 V CA 0.113 62.421 62.300 0.013 0.000 0.921 48 V CB 1.760 33.588 31.823 0.009 0.000 1.009 48 V HN 1.404 nan 8.190 nan 0.000 0.426 49 N N 1.768 120.475 118.700 0.013 0.000 2.829 49 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 49 N C 0.057 175.575 175.510 0.013 0.000 1.090 49 N CA 0.817 53.874 53.050 0.011 0.000 0.781 49 N CB -0.548 37.943 38.487 0.007 0.000 1.124 49 N HN 0.846 nan 8.380 nan 0.000 0.559 50 Q N 0.479 120.290 119.800 0.019 0.000 2.241 50 Q HA 0.542 4.882 4.340 -0.000 0.000 0.254 50 Q C -0.027 175.990 176.000 0.029 0.000 0.917 50 Q CA -0.082 55.734 55.803 0.020 0.000 0.919 50 Q CB 1.766 30.516 28.738 0.020 0.000 1.237 50 Q HN 0.152 nan 8.270 nan 0.000 0.434 51 R N 1.665 122.180 120.500 0.025 0.000 2.515 51 R HA 0.378 4.718 4.340 -0.000 0.000 0.278 51 R C -1.167 175.147 176.300 0.023 0.000 1.107 51 R CA -0.481 55.639 56.100 0.033 0.000 0.945 51 R CB 2.081 32.402 30.300 0.035 0.000 1.219 51 R HN 0.571 nan 8.270 nan 0.000 0.434 52 E N 1.311 121.525 120.200 0.023 0.000 2.263 52 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 52 E C -1.000 175.601 176.600 0.000 0.000 0.884 52 E CA -0.601 55.800 56.400 0.002 0.000 0.766 52 E CB 2.553 32.243 29.700 -0.017 0.000 1.196 52 E HN 0.351 nan 8.360 nan 0.000 0.416 53 S N 2.112 117.811 115.700 -0.003 0.000 2.580 53 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 53 S C 0.138 174.715 174.600 -0.037 0.000 1.329 53 S CA -0.320 57.877 58.200 -0.004 0.000 1.036 53 S CB 0.382 63.586 63.200 0.006 0.000 0.919 53 S HN 0.333 nan 8.310 nan 0.000 0.515 54 I N 3.858 124.400 120.570 -0.048 0.000 2.354 54 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 54 I C -1.860 174.224 176.117 -0.054 0.000 1.007 54 I CA -2.206 59.039 61.300 -0.092 0.000 1.167 54 I CB 1.847 39.750 38.000 -0.162 0.000 1.320 54 I HN 0.417 nan 8.210 nan 0.000 0.458 55 P HA -0.140 nan 4.420 nan 0.000 0.218 55 P C 1.211 178.499 177.300 -0.020 0.000 1.149 55 P CA 1.090 64.173 63.100 -0.029 0.000 0.817 55 P CB 0.167 31.848 31.700 -0.032 0.000 0.785 56 S N -2.554 113.125 115.700 -0.034 0.000 2.631 56 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 56 S C 0.830 175.438 174.600 0.014 0.000 0.958 56 S CA 0.104 58.296 58.200 -0.014 0.000 0.920 56 S CB -0.740 62.445 63.200 -0.024 0.000 0.776 56 S HN 0.040 nan 8.310 nan 0.000 0.517 57 M N 2.000 121.609 119.600 0.014 0.000 2.353 57 M HA 0.374 4.854 4.480 -0.000 0.000 0.218 57 M C -3.111 173.284 176.300 0.158 0.000 1.044 57 M CA -1.761 53.598 55.300 0.098 0.000 0.615 57 M CB 1.718 34.274 32.600 -0.075 0.000 1.531 57 M HN -0.163 nan 8.290 nan 0.000 0.378 58 P HA 0.093 nan 4.420 nan 0.000 0.264 58 P C 1.019 178.445 177.300 0.210 0.000 1.193 58 P CA 1.331 64.508 63.100 0.129 0.000 0.763 58 P CB 0.628 32.370 31.700 0.070 0.000 0.810 59 G N 1.168 110.058 108.800 0.151 0.000 2.175 59 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 59 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 59 G C -0.060 174.929 174.900 0.148 0.000 0.982 59 G CA -0.106 45.098 45.100 0.174 0.000 0.641 59 G HN 0.534 nan 8.290 nan 0.000 0.527 60 V N 0.711 120.682 119.914 0.095 0.000 2.581 60 V HA 0.688 4.808 4.120 -0.000 0.000 0.303 60 V C 0.015 176.156 176.094 0.078 0.000 1.041 60 V CA -0.733 61.600 62.300 0.055 0.000 0.907 60 V CB 1.834 33.616 31.823 -0.068 0.000 0.994 60 V HN 0.350 nan 8.190 nan 0.000 0.442 61 E N 2.676 122.952 120.200 0.125 0.000 2.238 61 E HA 0.544 4.894 4.350 -0.000 0.000 0.267 61 E C -0.965 175.736 176.600 0.168 0.000 0.887 61 E CA -0.998 55.469 56.400 0.112 0.000 0.769 61 E CB 2.494 32.260 29.700 0.109 0.000 1.187 61 E HN 0.540 nan 8.360 nan 0.000 0.416 62 R N 1.691 122.260 120.500 0.116 0.000 2.490 62 R HA 0.415 4.755 4.340 -0.000 0.000 0.280 62 R C -0.425 175.948 176.300 0.121 0.000 1.077 62 R CA 0.023 56.209 56.100 0.144 0.000 1.065 62 R CB 0.409 30.735 30.300 0.044 0.000 1.003 62 R HN 0.297 nan 8.270 nan 0.000 0.470 63 L N 1.406 122.714 121.223 0.141 0.000 2.408 63 L HA 0.359 4.699 4.340 -0.000 0.000 0.268 63 L C 0.068 176.994 176.870 0.093 0.000 0.986 63 L CA -0.916 53.992 54.840 0.113 0.000 0.820 63 L CB 2.262 44.405 42.059 0.140 0.000 1.303 63 L HN 0.770 nan 8.230 nan 0.000 0.411 64 S N 1.338 117.077 115.700 0.065 0.000 2.608 64 S HA 0.323 4.793 4.470 -0.000 0.000 0.261 64 S C 1.229 175.865 174.600 0.059 0.000 1.314 64 S CA -0.603 57.630 58.200 0.055 0.000 0.992 64 S CB 1.007 64.229 63.200 0.037 0.000 0.935 64 S HN 0.539 nan 8.310 nan 0.000 0.564 65 I N 1.572 122.174 120.570 0.053 0.000 2.208 65 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 65 I C 2.519 178.664 176.117 0.047 0.000 1.097 65 I CA 1.870 63.203 61.300 0.055 0.000 1.363 65 I CB -0.635 37.392 38.000 0.046 0.000 1.051 65 I HN 0.854 nan 8.210 nan 0.000 0.413 66 D N 0.619 121.038 120.400 0.032 0.000 2.149 66 D HA -0.259 4.381 4.640 -0.000 0.000 0.198 66 D C 1.807 178.118 176.300 0.017 0.000 0.990 66 D CA 1.369 55.382 54.000 0.021 0.000 0.839 66 D CB -0.489 40.319 40.800 0.012 0.000 0.948 66 D HN 0.398 nan 8.370 nan 0.000 0.460 67 Q N -0.046 119.767 119.800 0.022 0.000 2.137 67 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 67 Q C 2.492 178.490 176.000 -0.003 0.000 0.960 67 Q CA 0.201 56.010 55.803 0.010 0.000 0.847 67 Q CB -0.469 28.283 28.738 0.023 0.000 0.915 67 Q HN 0.324 nan 8.270 nan 0.000 0.448 68 L N 0.718 121.966 121.223 0.041 0.000 2.042 68 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 68 L C 2.106 178.977 176.870 0.000 0.000 1.076 68 L CA 1.477 56.355 54.840 0.064 0.000 0.749 68 L CB -0.589 41.555 42.059 0.141 0.000 0.893 68 L HN 0.129 nan 8.230 nan 0.000 0.432 69 L N -1.173 120.087 121.223 0.062 0.000 2.083 69 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 69 L C 2.463 179.387 176.870 0.090 0.000 1.083 69 L CA 1.290 56.220 54.840 0.150 0.000 0.752 69 L CB -0.455 41.667 42.059 0.105 0.000 0.899 69 L HN 0.297 nan 8.230 nan 0.000 0.433 70 I N -0.617 119.941 120.570 -0.021 0.000 2.202 70 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 70 I C 2.546 178.532 176.117 -0.218 0.000 1.091 70 I CA 1.040 62.298 61.300 -0.068 0.000 1.368 70 I CB -0.269 37.694 38.000 -0.061 0.000 1.058 70 I HN 0.235 nan 8.210 nan 0.000 0.410 71 E N 0.979 120.948 120.200 -0.385 0.000 2.150 71 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 71 E C 2.300 178.080 176.600 -1.366 0.000 0.985 71 E CA 1.276 57.206 56.400 -0.783 0.000 0.814 71 E CB -0.268 28.959 29.700 -0.790 0.000 0.752 71 E HN 0.483 nan 8.360 nan 0.000 0.466 72 A N 1.394 123.555 122.820 -1.098 0.000 2.019 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 72 A C 1.975 179.130 177.584 -0.717 0.000 1.164 72 A CA 1.324 52.840 52.037 -0.869 0.000 0.644 72 A CB -0.427 18.269 19.000 -0.507 0.000 0.805 72 A HN 0.227 nan 8.150 nan 0.000 0.449 73 E N -0.194 119.790 120.200 -0.360 0.000 2.097 73 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 73 E C 1.936 178.431 176.600 -0.175 0.000 1.000 73 E CA 1.591 57.924 56.400 -0.112 0.000 0.804 73 E CB -0.164 29.563 29.700 0.045 0.000 0.740 73 E HN 0.754 nan 8.360 nan 0.000 0.454 74 E N -0.337 119.698 120.200 -0.274 0.000 2.112 74 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 74 E C 1.904 178.478 176.600 -0.044 0.000 0.979 74 E CA 0.561 56.864 56.400 -0.161 0.000 0.814 74 E CB -0.027 29.561 29.700 -0.187 0.000 0.762 74 E HN 0.374 nan 8.360 nan 0.000 0.460 75 W N 0.553 121.787 121.300 -0.111 0.000 2.358 75 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 75 W C 2.149 178.586 176.519 -0.137 0.000 1.208 75 W CA 0.387 57.660 57.345 -0.119 0.000 1.274 75 W CB -1.190 28.180 29.460 -0.150 0.000 1.138 75 W HN -0.041 nan 8.180 nan 0.000 0.515 76 V N 1.079 120.986 119.914 -0.012 0.000 2.343 76 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 76 V C 2.597 178.694 176.094 0.005 0.000 1.051 76 V CA 2.306 64.573 62.300 -0.055 0.000 1.036 76 V CB -1.573 30.149 31.823 -0.170 0.000 0.654 76 V HN 0.133 nan 8.190 nan 0.000 0.451 77 A N -0.435 122.389 122.820 0.006 0.000 1.972 77 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 77 A C 2.152 179.757 177.584 0.035 0.000 1.169 77 A CA 1.599 53.650 52.037 0.024 0.000 0.635 77 A CB -0.513 18.497 19.000 0.017 0.000 0.810 77 A HN 0.528 nan 8.150 nan 0.000 0.446 78 L N -1.445 119.809 121.223 0.052 0.000 2.478 78 L HA 0.102 4.442 4.340 -0.000 0.000 0.223 78 L C 1.738 178.635 176.870 0.045 0.000 1.140 78 L CA 0.651 55.527 54.840 0.059 0.000 0.842 78 L CB -0.207 41.906 42.059 0.091 0.000 0.953 78 L HN 0.604 nan 8.230 nan 0.000 0.452 79 G N 0.524 109.347 108.800 0.038 0.000 2.136 79 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 79 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 79 G C 0.264 175.173 174.900 0.015 0.000 0.989 79 G CA -0.339 44.776 45.100 0.025 0.000 0.682 79 G HN 0.258 nan 8.290 nan 0.000 0.522 80 I N 1.905 122.485 120.570 0.018 0.000 2.742 80 I HA 0.054 4.224 4.170 -0.000 0.000 0.287 80 I C 0.202 176.302 176.117 -0.028 0.000 1.186 80 I CA -1.063 60.227 61.300 -0.016 0.000 1.417 80 I CB 0.952 38.929 38.000 -0.038 0.000 1.377 80 I HN 0.020 nan 8.210 nan 0.000 0.556 81 P HA -0.004 nan 4.420 nan 0.000 0.220 81 P C 0.053 177.321 177.300 -0.054 0.000 1.152 81 P CA 0.841 63.922 63.100 -0.032 0.000 0.812 81 P CB 0.447 32.135 31.700 -0.020 0.000 0.792 82 A N -0.943 121.822 122.820 -0.091 0.000 2.612 82 A HA 0.669 4.989 4.320 -0.000 0.000 0.293 82 A C -1.437 176.041 177.584 -0.177 0.000 1.075 82 A CA -0.664 51.301 52.037 -0.120 0.000 0.680 82 A CB 0.676 19.596 19.000 -0.135 0.000 1.279 82 A HN -0.029 nan 8.150 nan 0.000 0.411 83 L N 0.588 121.703 121.223 -0.179 0.000 2.342 83 L HA 0.817 5.157 4.340 -0.000 0.000 0.271 83 L C 0.302 177.026 176.870 -0.244 0.000 1.008 83 L CA -0.896 53.801 54.840 -0.237 0.000 0.818 83 L CB 2.103 44.052 42.059 -0.183 0.000 1.296 83 L HN 0.874 nan 8.230 nan 0.000 0.427 84 A N 3.488 126.138 122.820 -0.284 0.000 2.273 84 A HA 0.701 5.021 4.320 -0.000 0.000 0.315 84 A C -0.657 176.680 177.584 -0.411 0.000 1.256 84 A CA -0.461 51.381 52.037 -0.325 0.000 0.851 84 A CB 0.546 19.395 19.000 -0.251 0.000 1.172 84 A HN 0.628 nan 8.150 nan 0.000 0.508 85 L N 2.005 122.934 121.223 -0.491 0.000 2.312 85 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 85 L C -1.146 175.319 176.870 -0.675 0.000 1.070 85 L CA -0.164 54.437 54.840 -0.397 0.000 0.805 85 L CB 0.912 42.820 42.059 -0.251 0.000 1.174 85 L HN 0.659 nan 8.230 nan 0.000 0.434 86 F N 3.591 123.544 119.950 0.006 0.000 2.577 86 F HA 0.359 4.886 4.527 0.000 0.000 0.344 86 F C -2.092 173.775 175.800 0.112 0.000 1.145 86 F CA -2.169 55.897 58.000 0.110 0.000 0.996 86 F CB 1.431 40.556 39.000 0.207 0.000 1.248 86 F HN 0.248 nan 8.300 nan 0.000 0.447 87 P HA 0.114 nan 4.420 nan 0.000 0.275 87 P C -0.498 176.845 177.300 0.072 0.000 1.228 87 P CA -0.135 63.043 63.100 0.129 0.000 0.786 87 P CB 2.017 33.794 31.700 0.130 0.000 0.927 88 V N 3.593 123.534 119.914 0.045 0.000 2.247 88 V HA 0.106 4.226 4.120 -0.000 0.000 0.262 88 V C 0.714 176.781 176.094 -0.045 0.000 1.096 88 V CA -0.110 62.171 62.300 -0.032 0.000 0.895 88 V CB -0.135 31.670 31.823 -0.029 0.000 1.141 88 V HN 0.538 nan 8.190 nan 0.000 0.478 89 T N 7.495 121.991 114.554 -0.097 0.000 2.834 89 T HA 0.200 4.550 4.350 -0.000 0.000 0.298 89 T C -2.221 172.451 174.700 -0.046 0.000 0.966 89 T CA -0.603 61.457 62.100 -0.066 0.000 1.141 89 T CB 0.824 69.590 68.868 -0.169 0.000 0.905 89 T HN 0.369 nan 8.240 nan 0.000 0.535 90 P HA 0.039 nan 4.420 nan 0.000 0.266 90 P C 1.105 178.393 177.300 -0.019 0.000 1.195 90 P CA -0.220 62.872 63.100 -0.013 0.000 0.768 90 P CB 0.519 32.221 31.700 0.003 0.000 0.838 91 V N 3.442 123.339 119.914 -0.027 0.000 2.469 91 V HA -0.226 3.894 4.120 -0.000 0.000 0.251 91 V C 1.955 178.039 176.094 -0.017 0.000 1.064 91 V CA 2.232 64.514 62.300 -0.029 0.000 1.066 91 V CB -0.971 30.833 31.823 -0.031 0.000 0.667 91 V HN 0.683 nan 8.190 nan 0.000 0.461 92 E N -0.743 119.452 120.200 -0.009 0.000 2.338 92 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 92 E C 1.576 178.177 176.600 0.001 0.000 1.007 92 E CA 0.838 57.235 56.400 -0.004 0.000 0.849 92 E CB -0.334 29.364 29.700 -0.003 0.000 0.774 92 E HN 0.465 nan 8.360 nan 0.000 0.506 93 K N 1.118 121.524 120.400 0.011 0.000 2.400 93 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 93 K C 0.524 177.147 176.600 0.038 0.000 1.033 93 K CA 0.171 56.474 56.287 0.027 0.000 1.021 93 K CB 0.291 32.824 32.500 0.055 0.000 0.808 93 K HN 0.144 nan 8.250 nan 0.000 0.505 94 K N 1.801 122.212 120.400 0.018 0.000 2.326 94 K HA 0.132 4.452 4.320 -0.000 0.000 0.275 94 K C 0.452 177.046 176.600 -0.010 0.000 1.018 94 K CA -0.001 56.289 56.287 0.006 0.000 0.962 94 K CB 0.880 33.357 32.500 -0.038 0.000 0.953 94 K HN 0.058 nan 8.250 nan 0.000 0.475 95 S N 1.342 117.031 115.700 -0.018 0.000 2.656 95 S HA 0.233 4.703 4.470 -0.000 0.000 0.273 95 S C 0.167 174.748 174.600 -0.032 0.000 1.168 95 S CA -0.934 57.254 58.200 -0.020 0.000 0.817 95 S CB 0.817 64.009 63.200 -0.012 0.000 1.146 95 S HN 0.456 nan 8.310 nan 0.000 0.475 96 L N 1.307 122.532 121.223 0.003 0.000 2.141 96 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 96 L C 1.783 178.685 176.870 0.054 0.000 1.094 96 L CA 2.509 57.374 54.840 0.042 0.000 0.763 96 L CB -0.751 41.346 42.059 0.063 0.000 0.908 96 L HN 0.947 nan 8.230 nan 0.000 0.437 97 D N -0.727 119.692 120.400 0.033 0.000 2.349 97 D HA 0.078 4.718 4.640 -0.000 0.000 0.215 97 D C 1.266 177.581 176.300 0.026 0.000 1.016 97 D CA 0.689 54.713 54.000 0.040 0.000 0.870 97 D CB -0.168 40.657 40.800 0.041 0.000 0.917 97 D HN 0.272 nan 8.370 nan 0.000 0.524 98 A N -0.441 122.380 122.820 0.002 0.000 2.826 98 A HA -0.192 4.128 4.320 -0.000 0.000 0.274 98 A C 1.883 179.352 177.584 -0.192 0.000 1.443 98 A CA 1.286 53.320 52.037 -0.006 0.000 0.833 98 A CB -2.247 16.785 19.000 0.054 0.000 1.023 98 A HN 0.848 nan 8.150 nan 0.000 0.600 99 A N -0.760 121.911 122.820 -0.248 0.000 2.019 99 A HA 0.007 4.327 4.320 -0.000 0.000 0.219 99 A C 1.662 178.709 177.584 -0.895 0.000 1.164 99 A CA 2.124 53.781 52.037 -0.634 0.000 0.644 99 A CB -0.312 18.475 19.000 -0.355 0.000 0.805 99 A HN 1.018 nan 8.150 nan 0.000 0.449 100 E N 0.462 120.347 120.200 -0.524 0.000 2.267 100 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 100 E C 1.865 177.903 176.600 -0.938 0.000 0.998 100 E CA 1.257 57.359 56.400 -0.496 0.000 0.830 100 E CB -0.456 29.180 29.700 -0.106 0.000 0.751 100 E HN 0.529 nan 8.360 nan 0.000 0.491 101 A N 0.001 122.050 122.820 -1.285 0.000 1.940 101 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 101 A C 1.702 178.923 177.584 -0.605 0.000 1.176 101 A CA 1.720 52.946 52.037 -1.351 0.000 0.631 101 A CB -0.813 17.736 19.000 -0.751 0.000 0.814 101 A HN 0.591 nan 8.150 nan 0.000 0.446 102 Y N -2.160 117.926 120.300 -0.357 0.000 2.555 102 Y HA 0.417 4.967 4.550 -0.000 0.000 0.259 102 Y C 0.251 176.064 175.900 -0.145 0.000 1.179 102 Y CA -1.340 56.627 58.100 -0.222 0.000 1.230 102 Y CB -0.873 37.477 38.460 -0.184 0.000 1.146 102 Y HN 0.156 nan 8.280 nan 0.000 0.526 103 N N 3.757 122.312 118.700 -0.242 0.000 2.452 103 N HA 0.077 4.817 4.740 -0.000 0.000 0.266 103 N C -1.887 173.608 175.510 -0.026 0.000 1.209 103 N CA -2.144 50.833 53.050 -0.121 0.000 0.929 103 N CB 1.342 39.731 38.487 -0.163 0.000 1.063 103 N HN 0.047 nan 8.380 nan 0.000 0.472 104 P HA -0.071 nan 4.420 nan 0.000 0.221 104 P C 0.094 177.406 177.300 0.019 0.000 1.145 104 P CA 1.153 64.269 63.100 0.027 0.000 0.795 104 P CB 0.374 32.092 31.700 0.030 0.000 0.775 105 E N -0.602 119.603 120.200 0.007 0.000 2.451 105 E HA 0.200 4.550 4.350 -0.000 0.000 0.194 105 E C 1.133 177.741 176.600 0.013 0.000 1.027 105 E CA -0.098 56.308 56.400 0.010 0.000 0.914 105 E CB -0.186 29.518 29.700 0.006 0.000 1.054 105 E HN 0.123 nan 8.360 nan 0.000 0.461 106 G N 0.835 109.642 108.800 0.011 0.000 2.636 106 G HA2 0.116 4.076 3.960 -0.000 0.000 0.246 106 G HA3 0.116 4.076 3.960 -0.000 0.000 0.246 106 G C 1.253 176.190 174.900 0.062 0.000 1.216 106 G CA -0.524 44.599 45.100 0.039 0.000 0.854 106 G HN 0.083 nan 8.290 nan 0.000 0.572 107 I N 1.237 121.863 120.570 0.093 0.000 2.151 107 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 107 I C 3.125 179.278 176.117 0.060 0.000 1.080 107 I CA 1.824 63.172 61.300 0.078 0.000 1.339 107 I CB -0.230 37.825 38.000 0.092 0.000 1.039 107 I HN 0.551 nan 8.210 nan 0.000 0.409 108 A N -0.004 122.863 122.820 0.079 0.000 1.902 108 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 108 A C 2.188 179.742 177.584 -0.051 0.000 1.181 108 A CA 1.786 53.817 52.037 -0.010 0.000 0.623 108 A CB -0.555 18.427 19.000 -0.030 0.000 0.818 108 A HN 0.413 nan 8.150 nan 0.000 0.443 109 Q N -0.476 119.329 119.800 0.008 0.000 2.083 109 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 109 Q C 2.257 178.261 176.000 0.008 0.000 0.969 109 Q CA 1.601 57.414 55.803 0.017 0.000 0.838 109 Q CB -0.238 28.535 28.738 0.058 0.000 0.900 109 Q HN 0.654 nan 8.270 nan 0.000 0.436 110 R N 0.051 120.562 120.500 0.017 0.000 2.081 110 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 110 R C 2.231 178.539 176.300 0.014 0.000 1.131 110 R CA 1.265 57.375 56.100 0.017 0.000 0.960 110 R CB -0.499 29.814 30.300 0.022 0.000 0.856 110 R HN 0.266 nan 8.270 nan 0.000 0.436 111 A N 0.422 123.250 122.820 0.013 0.000 1.902 111 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 111 A C 2.183 179.773 177.584 0.009 0.000 1.181 111 A CA 1.895 53.943 52.037 0.019 0.000 0.623 111 A CB -0.837 18.175 19.000 0.019 0.000 0.818 111 A HN 0.275 nan 8.150 nan 0.000 0.443 112 T N -0.141 114.399 114.554 -0.024 0.000 2.684 112 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 112 T C 2.064 176.762 174.700 -0.003 0.000 1.036 112 T CA 1.630 63.711 62.100 -0.032 0.000 1.148 112 T CB -0.287 68.534 68.868 -0.078 0.000 0.863 112 T HN 0.493 nan 8.240 nan 0.000 0.436 113 R N 0.876 121.376 120.500 0.000 0.000 2.083 113 R HA -0.056 4.284 4.340 -0.000 0.000 0.237 113 R C 2.841 179.147 176.300 0.009 0.000 1.137 113 R CA 1.431 57.534 56.100 0.006 0.000 0.951 113 R CB -0.594 29.710 30.300 0.006 0.000 0.851 113 R HN 0.397 nan 8.270 nan 0.000 0.434 114 A N 1.098 123.927 122.820 0.015 0.000 1.877 114 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 114 A C 2.200 179.804 177.584 0.032 0.000 1.186 114 A CA 1.206 53.252 52.037 0.016 0.000 0.620 114 A CB -0.485 18.530 19.000 0.024 0.000 0.822 114 A HN 0.185 nan 8.150 nan 0.000 0.443 115 L N -1.197 120.070 121.223 0.073 0.000 2.109 115 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 115 L C 2.788 179.733 176.870 0.125 0.000 1.086 115 L CA 0.626 55.561 54.840 0.158 0.000 0.760 115 L CB -0.344 41.808 42.059 0.156 0.000 0.910 115 L HN 0.235 nan 8.230 nan 0.000 0.437 116 R N -0.085 120.452 120.500 0.061 0.000 2.105 116 R HA -0.168 4.172 4.340 -0.000 0.000 0.239 116 R C 2.071 178.384 176.300 0.021 0.000 1.135 116 R CA 1.109 57.235 56.100 0.042 0.000 0.967 116 R CB -0.588 29.724 30.300 0.019 0.000 0.861 116 R HN 0.372 nan 8.270 nan 0.000 0.442 117 E N 0.726 120.923 120.200 -0.005 0.000 2.112 117 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 117 E C 1.903 178.444 176.600 -0.098 0.000 0.979 117 E CA 0.805 57.182 56.400 -0.039 0.000 0.814 117 E CB 0.113 29.791 29.700 -0.038 0.000 0.762 117 E HN -0.006 nan 8.360 nan 0.000 0.460 118 R N -0.614 119.789 120.500 -0.162 0.000 2.093 118 R HA -0.011 4.329 4.340 -0.000 0.000 0.224 118 R C 0.199 176.123 176.300 -0.627 0.000 1.101 118 R CA 0.984 56.813 56.100 -0.451 0.000 0.979 118 R CB -0.090 29.836 30.300 -0.623 0.000 0.877 118 R HN 0.008 nan 8.270 nan 0.000 0.441 119 F N -0.140 119.811 119.950 0.002 0.000 2.622 119 F HA 0.406 4.933 4.527 -0.000 0.000 0.338 119 F C -1.893 173.910 175.800 0.006 0.000 1.334 119 F CA -2.554 55.450 58.000 0.007 0.000 1.179 119 F CB 1.928 40.938 39.000 0.017 0.000 1.471 119 F HN -0.038 nan 8.300 nan 0.000 0.576 120 P HA -0.154 nan 4.420 nan 0.000 0.221 120 P C 1.243 178.586 177.300 0.071 0.000 1.145 120 P CA 1.350 64.491 63.100 0.069 0.000 0.795 120 P CB 0.387 32.107 31.700 0.033 0.000 0.775 121 E N -1.155 119.098 120.200 0.089 0.000 2.442 121 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 121 E C 0.611 177.244 176.600 0.055 0.000 1.030 121 E CA -0.078 56.360 56.400 0.063 0.000 0.869 121 E CB -0.241 29.494 29.700 0.058 0.000 0.857 121 E HN 0.220 nan 8.360 nan 0.000 0.505 122 L N 1.311 122.581 121.223 0.078 0.000 2.331 122 L HA 0.314 4.654 4.340 -0.000 0.000 0.278 122 L C 0.452 177.330 176.870 0.013 0.000 1.106 122 L CA -0.099 54.764 54.840 0.038 0.000 0.824 122 L CB 1.121 43.206 42.059 0.044 0.000 1.142 122 L HN -0.077 nan 8.230 nan 0.000 0.443 123 G N 6.218 115.005 108.800 -0.022 0.000 2.406 123 G HA2 0.451 4.411 3.960 -0.000 0.000 0.251 123 G HA3 0.451 4.411 3.960 -0.000 0.000 0.251 123 G C -0.532 174.327 174.900 -0.067 0.000 1.271 123 G CA -0.504 44.567 45.100 -0.047 0.000 0.859 123 G HN 0.515 nan 8.290 nan 0.000 0.540 124 I N 2.889 123.416 120.570 -0.072 0.000 2.382 124 I HA 0.334 4.504 4.170 -0.000 0.000 0.286 124 I C -0.136 175.902 176.117 -0.132 0.000 1.002 124 I CA -0.957 60.285 61.300 -0.098 0.000 1.135 124 I CB 1.444 39.400 38.000 -0.072 0.000 1.288 124 I HN 0.307 nan 8.210 nan 0.000 0.448 125 I N 6.027 126.491 120.570 -0.176 0.000 2.354 125 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 125 I C 0.657 176.633 176.117 -0.235 0.000 1.007 125 I CA -0.391 60.794 61.300 -0.191 0.000 1.167 125 I CB 1.636 39.507 38.000 -0.216 0.000 1.320 125 I HN 0.581 nan 8.210 nan 0.000 0.458 126 T N 0.450 114.878 114.554 -0.211 0.000 2.918 126 T HA 0.309 4.659 4.350 -0.000 0.000 0.283 126 T C -0.415 174.195 174.700 -0.151 0.000 1.001 126 T CA -0.804 61.117 62.100 -0.298 0.000 1.041 126 T CB 1.927 70.462 68.868 -0.555 0.000 1.028 126 T HN 0.424 nan 8.240 nan 0.000 0.511 127 D N 0.835 121.141 120.400 -0.158 0.000 2.280 127 D HA 0.361 5.001 4.640 -0.000 0.000 0.243 127 D C -0.827 175.599 176.300 0.211 0.000 1.129 127 D CA -0.476 53.530 54.000 0.010 0.000 0.848 127 D CB 0.802 41.577 40.800 -0.041 0.000 1.107 127 D HN 0.388 nan 8.370 nan 0.000 0.471 128 V N 5.110 125.122 119.914 0.164 0.000 2.304 128 V HA 0.405 4.525 4.120 -0.000 0.000 0.269 128 V C -0.221 175.920 176.094 0.079 0.000 1.036 128 V CA -0.467 61.911 62.300 0.129 0.000 0.840 128 V CB 0.460 32.318 31.823 0.059 0.000 1.036 128 V HN 0.779 nan 8.190 nan 0.000 0.466 129 C N 4.917 124.297 119.300 0.133 0.000 3.289 129 C HA 0.400 4.860 4.460 -0.000 0.000 0.354 129 C C 0.792 175.913 174.990 0.218 0.000 1.201 129 C CA -0.548 58.534 59.018 0.107 0.000 1.199 129 C CB 1.415 29.192 27.740 0.061 0.000 1.511 129 C HN 0.824 nan 8.230 nan 0.000 0.506 130 L N 2.114 123.435 121.223 0.163 0.000 2.567 130 L HA 0.117 4.457 4.340 -0.000 0.000 0.225 130 L C 1.989 178.974 176.870 0.192 0.000 1.119 130 L CA 1.220 56.208 54.840 0.247 0.000 0.871 130 L CB -0.440 41.698 42.059 0.132 0.000 1.036 130 L HN 0.919 nan 8.230 nan 0.000 0.459 131 D N 0.849 121.307 120.400 0.096 0.000 2.182 131 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 131 D C -0.864 175.375 176.300 -0.101 0.000 0.986 131 D CA 0.932 54.947 54.000 0.026 0.000 0.847 131 D CB -1.215 39.619 40.800 0.055 0.000 0.942 131 D HN 0.186 nan 8.370 nan 0.000 0.467 132 P HA 0.041 nan 4.420 nan 0.000 0.237 132 P C 0.201 177.017 177.300 -0.806 0.000 1.178 132 P CA 0.751 63.467 63.100 -0.639 0.000 0.766 132 P CB -0.069 31.017 31.700 -1.023 0.000 0.876 133 F N -2.022 117.907 119.950 -0.036 0.000 2.746 133 F HA 0.153 4.680 4.527 -0.000 0.000 0.313 133 F C 1.184 176.911 175.800 -0.122 0.000 1.095 133 F CA -0.124 57.834 58.000 -0.069 0.000 1.224 133 F CB -0.792 38.168 39.000 -0.066 0.000 1.060 133 F HN -0.258 nan 8.300 nan 0.000 0.584 134 T N -2.198 112.309 114.554 -0.078 0.000 2.909 134 T HA 0.257 4.607 4.350 -0.000 0.000 0.286 134 T C 1.358 175.861 174.700 -0.328 0.000 1.002 134 T CA 0.077 61.994 62.100 -0.305 0.000 1.074 134 T CB 1.633 70.134 68.868 -0.611 0.000 0.984 134 T HN 0.218 nan 8.240 nan 0.000 0.495 135 T N -0.571 113.783 114.554 -0.333 0.000 2.915 135 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 135 T C 1.437 176.064 174.700 -0.120 0.000 1.071 135 T CA 1.519 63.519 62.100 -0.167 0.000 1.132 135 T CB -0.804 68.025 68.868 -0.064 0.000 0.878 135 T HN 0.968 nan 8.240 nan 0.000 0.479 136 H N -0.321 118.759 119.070 0.018 0.000 2.575 136 H HA 0.565 5.121 4.556 -0.000 0.000 0.267 136 H C 1.804 177.147 175.328 0.025 0.000 0.966 136 H CA -0.295 55.765 56.048 0.021 0.000 1.165 136 H CB -0.488 29.289 29.762 0.025 0.000 1.433 136 H HN 0.429 nan 8.280 nan 0.000 0.544 137 G N 0.078 108.878 108.800 -0.000 0.000 2.184 137 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 137 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 137 G C 0.233 175.237 174.900 0.174 0.000 0.975 137 G CA 0.285 45.422 45.100 0.061 0.000 0.642 137 G HN 0.453 nan 8.290 nan 0.000 0.536 138 Q N -0.738 119.298 119.800 0.393 0.000 2.368 138 Q HA 0.385 4.725 4.340 -0.000 0.000 0.237 138 Q C 1.553 177.677 176.000 0.207 0.000 0.987 138 Q CA 0.166 56.164 55.803 0.324 0.000 0.896 138 Q CB 0.891 29.776 28.738 0.245 0.000 1.241 138 Q HN 0.330 nan 8.270 nan 0.000 0.485 139 C N 0.574 119.954 119.300 0.133 0.000 2.472 139 C HA 0.174 4.634 4.460 -0.000 0.000 0.278 139 C C 1.174 176.113 174.990 -0.085 0.000 1.447 139 C CA 0.337 59.359 59.018 0.006 0.000 1.773 139 C CB -0.910 26.843 27.740 0.020 0.000 1.793 139 C HN 0.763 nan 8.230 nan 0.000 0.544 140 G N -0.775 107.954 108.800 -0.118 0.000 2.921 140 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 140 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 140 G C -0.973 173.937 174.900 0.017 0.000 1.370 140 G CA -0.417 44.621 45.100 -0.104 0.000 0.847 140 G HN -0.064 nan 8.290 nan 0.000 0.532 141 I N 1.180 121.743 120.570 -0.011 0.000 2.441 141 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 141 I C 0.307 176.397 176.117 -0.044 0.000 1.049 141 I CA -0.176 61.147 61.300 0.038 0.000 1.381 141 I CB 0.816 38.832 38.000 0.028 0.000 1.409 141 I HN 0.199 nan 8.210 nan 0.000 0.523 142 L N 5.390 126.579 121.223 -0.056 0.000 2.375 142 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 142 L C 0.427 177.280 176.870 -0.027 0.000 1.107 142 L CA -0.840 53.929 54.840 -0.119 0.000 0.806 142 L CB 0.878 42.803 42.059 -0.224 0.000 1.146 142 L HN 0.595 nan 8.230 nan 0.000 0.447 143 D N -0.149 120.257 120.400 0.010 0.000 2.478 143 D HA 0.033 4.673 4.640 -0.000 0.000 0.269 143 D C 0.191 176.512 176.300 0.035 0.000 1.232 143 D CA -0.506 53.521 54.000 0.045 0.000 1.059 143 D CB 0.565 41.423 40.800 0.097 0.000 1.104 143 D HN 0.354 nan 8.370 nan 0.000 0.566 144 D N -1.346 119.076 120.400 0.036 0.000 2.371 144 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 144 D C 0.185 176.502 176.300 0.028 0.000 0.986 144 D CA 0.529 54.544 54.000 0.027 0.000 0.899 144 D CB -0.028 40.785 40.800 0.022 0.000 0.902 144 D HN 0.324 nan 8.370 nan 0.000 0.530 145 D N -0.905 119.521 120.400 0.043 0.000 2.349 145 D HA 0.165 4.805 4.640 -0.000 0.000 0.214 145 D C 1.492 177.827 176.300 0.059 0.000 1.063 145 D CA 0.278 54.304 54.000 0.044 0.000 0.847 145 D CB 0.773 41.597 40.800 0.040 0.000 0.933 145 D HN 0.204 nan 8.370 nan 0.000 0.513 146 G N 1.132 109.962 108.800 0.048 0.000 2.157 146 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 146 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 146 G C 0.004 174.936 174.900 0.053 0.000 0.979 146 G CA 0.023 45.135 45.100 0.019 0.000 0.650 146 G HN 0.414 nan 8.290 nan 0.000 0.529 147 Y N 0.948 121.227 120.300 -0.036 0.000 2.310 147 Y HA 0.540 5.090 4.550 -0.000 0.000 0.326 147 Y C 0.580 176.454 175.900 -0.044 0.000 1.151 147 Y CA -0.820 57.269 58.100 -0.018 0.000 1.195 147 Y CB 1.472 39.930 38.460 -0.004 0.000 1.210 147 Y HN 0.163 nan 8.280 nan 0.000 0.483 148 V N 8.314 127.792 119.914 -0.727 0.000 2.397 148 V HA 0.036 4.156 4.120 -0.000 0.000 0.262 148 V C 0.207 175.875 176.094 -0.710 0.000 1.047 148 V CA -0.299 61.628 62.300 -0.621 0.000 1.003 148 V CB -0.383 31.063 31.823 -0.628 0.000 1.037 148 V HN 0.626 nan 8.190 nan 0.000 0.480 149 L N 4.492 125.536 121.223 -0.299 0.000 2.455 149 L HA 0.113 4.453 4.340 -0.000 0.000 0.272 149 L C 1.522 178.320 176.870 -0.119 0.000 1.174 149 L CA 0.209 54.989 54.840 -0.099 0.000 0.869 149 L CB 0.184 42.233 42.059 -0.016 0.000 1.130 149 L HN 0.630 nan 8.230 nan 0.000 0.474 150 N N 1.284 119.959 118.700 -0.042 0.000 2.083 150 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 150 N C 1.135 176.620 175.510 -0.042 0.000 1.047 150 N CA 1.444 54.461 53.050 -0.055 0.000 0.845 150 N CB 0.254 38.745 38.487 0.006 0.000 1.025 150 N HN 0.628 nan 8.380 nan 0.000 0.428 151 D N -0.618 119.775 120.400 -0.012 0.000 2.194 151 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 151 D C 1.981 178.270 176.300 -0.019 0.000 0.964 151 D CA 0.414 54.407 54.000 -0.013 0.000 0.846 151 D CB -0.245 40.555 40.800 -0.001 0.000 0.962 151 D HN 0.081 nan 8.370 nan 0.000 0.490 152 V N 0.806 120.710 119.914 -0.015 0.000 2.407 152 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 152 V C 2.369 178.448 176.094 -0.024 0.000 1.055 152 V CA 1.580 63.871 62.300 -0.015 0.000 1.049 152 V CB -0.461 31.359 31.823 -0.005 0.000 0.662 152 V HN 0.146 nan 8.190 nan 0.000 0.455 153 S N -0.073 115.602 115.700 -0.041 0.000 2.368 153 S HA -0.113 4.357 4.470 -0.000 0.000 0.225 153 S C 1.896 176.470 174.600 -0.043 0.000 1.030 153 S CA 1.526 59.697 58.200 -0.049 0.000 0.999 153 S CB -0.341 62.800 63.200 -0.098 0.000 0.844 153 S HN 0.511 nan 8.310 nan 0.000 0.459 154 I N 1.928 122.471 120.570 -0.046 0.000 2.264 154 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 154 I C 1.981 178.072 176.117 -0.043 0.000 1.111 154 I CA 1.197 62.473 61.300 -0.041 0.000 1.382 154 I CB -0.495 37.484 38.000 -0.035 0.000 1.060 154 I HN 0.194 nan 8.210 nan 0.000 0.418 155 D N 0.442 120.818 120.400 -0.041 0.000 2.123 155 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 155 D C 2.312 178.571 176.300 -0.069 0.000 0.992 155 D CA 1.207 55.174 54.000 -0.055 0.000 0.833 155 D CB -0.239 40.532 40.800 -0.048 0.000 0.954 155 D HN 0.191 nan 8.370 nan 0.000 0.455 156 V N 0.955 120.846 119.914 -0.037 0.000 2.379 156 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 156 V C 2.673 178.757 176.094 -0.018 0.000 1.044 156 V CA 0.921 63.218 62.300 -0.004 0.000 1.036 156 V CB -0.539 31.321 31.823 0.061 0.000 0.664 156 V HN 0.160 nan 8.190 nan 0.000 0.453 157 L N -0.174 121.030 121.223 -0.030 0.000 2.081 157 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 157 L C 2.508 179.330 176.870 -0.080 0.000 1.080 157 L CA 1.195 56.007 54.840 -0.047 0.000 0.754 157 L CB -0.830 41.207 42.059 -0.038 0.000 0.893 157 L HN 0.193 nan 8.230 nan 0.000 0.433 158 V N -0.098 119.770 119.914 -0.077 0.000 2.255 158 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 158 V C 2.642 178.663 176.094 -0.122 0.000 1.051 158 V CA 1.926 64.173 62.300 -0.088 0.000 1.018 158 V CB -0.640 31.139 31.823 -0.073 0.000 0.641 158 V HN 0.425 nan 8.190 nan 0.000 0.445 159 R N -0.311 120.095 120.500 -0.156 0.000 2.103 159 R HA -0.266 4.074 4.340 -0.000 0.000 0.242 159 R C 2.426 178.634 176.300 -0.153 0.000 1.142 159 R CA 2.062 58.030 56.100 -0.221 0.000 0.960 159 R CB -0.466 29.538 30.300 -0.493 0.000 0.858 159 R HN 0.636 nan 8.270 nan 0.000 0.439 160 Q N 0.583 120.304 119.800 -0.130 0.000 2.020 160 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 160 Q C 2.157 177.844 176.000 -0.522 0.000 0.982 160 Q CA 1.834 57.471 55.803 -0.277 0.000 0.838 160 Q CB -0.156 28.427 28.738 -0.258 0.000 0.899 160 Q HN 0.389 nan 8.270 nan 0.000 0.423 161 A N 0.883 123.493 122.820 -0.351 0.000 1.883 161 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 161 A C 2.103 179.562 177.584 -0.208 0.000 1.186 161 A CA 1.557 53.431 52.037 -0.271 0.000 0.624 161 A CB -0.885 18.038 19.000 -0.129 0.000 0.822 161 A HN 0.483 nan 8.150 nan 0.000 0.444 162 L N 0.390 121.516 121.223 -0.162 0.000 2.042 162 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 162 L C 3.058 179.859 176.870 -0.115 0.000 1.076 162 L CA 1.697 56.465 54.840 -0.121 0.000 0.749 162 L CB -0.582 41.446 42.059 -0.052 0.000 0.893 162 L HN 0.646 nan 8.230 nan 0.000 0.432 163 S N -1.359 114.276 115.700 -0.108 0.000 2.382 163 S HA -0.232 4.238 4.470 -0.000 0.000 0.228 163 S C 1.756 176.389 174.600 0.054 0.000 1.027 163 S CA 1.191 59.377 58.200 -0.024 0.000 0.991 163 S CB -0.768 62.432 63.200 0.001 0.000 0.823 163 S HN 0.548 nan 8.310 nan 0.000 0.469 164 H N 1.347 120.371 119.070 -0.077 0.000 2.357 164 H HA 0.153 4.709 4.556 -0.000 0.000 0.301 164 H C 2.690 177.940 175.328 -0.131 0.000 1.082 164 H CA 0.763 56.760 56.048 -0.085 0.000 1.342 164 H CB -0.261 29.455 29.762 -0.077 0.000 1.389 164 H HN 0.599 nan 8.280 nan 0.000 0.511 165 A N 1.377 124.135 122.820 -0.103 0.000 1.902 165 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 165 A C 2.122 179.559 177.584 -0.245 0.000 1.181 165 A CA 1.519 53.351 52.037 -0.341 0.000 0.623 165 A CB -0.154 18.354 19.000 -0.821 0.000 0.818 165 A HN 0.347 nan 8.150 nan 0.000 0.443 166 E N -0.155 119.961 120.200 -0.140 0.000 2.204 166 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 166 E C 2.109 178.722 176.600 0.022 0.000 0.989 166 E CA 1.025 57.435 56.400 0.016 0.000 0.824 166 E CB -0.389 29.343 29.700 0.053 0.000 0.756 166 E HN 0.603 nan 8.360 nan 0.000 0.477 167 A N 0.187 123.015 122.820 0.013 0.000 2.168 167 A HA 0.174 4.494 4.320 -0.000 0.000 0.215 167 A C 1.764 179.349 177.584 0.001 0.000 1.152 167 A CA 1.302 53.347 52.037 0.014 0.000 0.716 167 A CB -0.121 18.890 19.000 0.017 0.000 0.794 167 A HN 0.316 nan 8.150 nan 0.000 0.465 168 G N -2.460 106.335 108.800 -0.008 0.000 2.163 168 G HA2 0.174 4.134 3.960 -0.000 0.000 0.213 168 G HA3 0.174 4.134 3.960 -0.000 0.000 0.213 168 G C 0.345 175.232 174.900 -0.022 0.000 0.991 168 G CA 0.097 45.193 45.100 -0.006 0.000 0.653 168 G HN 1.510 nan 8.290 nan 0.000 0.518 169 A N -0.148 122.649 122.820 -0.039 0.000 2.511 169 A HA 0.583 4.903 4.320 -0.000 0.000 0.242 169 A C 1.269 178.824 177.584 -0.048 0.000 1.069 169 A CA 1.261 53.265 52.037 -0.054 0.000 0.763 169 A CB 0.308 19.265 19.000 -0.073 0.000 1.001 169 A HN 0.493 nan 8.150 nan 0.000 0.498 170 Q N 0.801 120.573 119.800 -0.047 0.000 2.245 170 Q HA 0.147 4.487 4.340 -0.000 0.000 0.201 170 Q C -0.176 175.791 176.000 -0.054 0.000 0.955 170 Q CA 0.957 56.736 55.803 -0.041 0.000 0.870 170 Q CB 0.128 28.845 28.738 -0.036 0.000 0.945 170 Q HN 0.524 nan 8.270 nan 0.000 0.461 171 V N 0.688 120.558 119.914 -0.073 0.000 2.638 171 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 171 V C -0.755 175.299 176.094 -0.066 0.000 1.052 171 V CA -1.215 61.034 62.300 -0.084 0.000 0.885 171 V CB 1.957 33.701 31.823 -0.131 0.000 0.999 171 V HN 0.013 nan 8.190 nan 0.000 0.424 172 V N 1.187 121.081 119.914 -0.033 0.000 2.513 172 V HA 1.011 5.131 4.120 -0.000 0.000 0.299 172 V C 0.064 176.172 176.094 0.023 0.000 1.035 172 V CA -0.616 61.698 62.300 0.023 0.000 0.889 172 V CB 1.577 33.436 31.823 0.060 0.000 0.988 172 V HN 1.259 nan 8.190 nan 0.000 0.440 173 A N 5.541 128.403 122.820 0.070 0.000 2.483 173 A HA 0.841 5.161 4.320 -0.000 0.000 0.308 173 A C -2.886 174.824 177.584 0.211 0.000 1.291 173 A CA -1.745 50.383 52.037 0.152 0.000 0.774 173 A CB 0.978 20.096 19.000 0.198 0.000 1.134 173 A HN 0.745 nan 8.150 nan 0.000 0.471 174 P HA 0.121 nan 4.420 nan 0.000 0.276 174 P C 0.694 178.009 177.300 0.024 0.000 1.264 174 P CA 0.261 63.406 63.100 0.076 0.000 0.769 174 P CB 1.074 32.804 31.700 0.049 0.000 0.840 175 S N 1.002 116.563 115.700 -0.232 0.000 2.593 175 S HA 0.017 4.487 4.470 -0.000 0.000 0.236 175 S C 1.019 175.443 174.600 -0.293 0.000 0.991 175 S CA -0.309 57.491 58.200 -0.667 0.000 0.963 175 S CB -0.409 62.090 63.200 -1.170 0.000 0.865 175 S HN 0.416 nan 8.310 nan 0.000 0.488 176 D N 1.118 121.445 120.400 -0.122 0.000 2.289 176 D HA -0.075 4.564 4.640 -0.000 0.000 0.207 176 D C 0.833 177.135 176.300 0.003 0.000 0.966 176 D CA 0.285 54.250 54.000 -0.057 0.000 0.868 176 D CB -0.373 40.389 40.800 -0.064 0.000 0.943 176 D HN 0.246 nan 8.370 nan 0.000 0.514 177 M N -0.161 119.453 119.600 0.022 0.000 2.576 177 M HA -0.157 4.323 4.480 -0.000 0.000 0.200 177 M C -0.434 175.889 176.300 0.040 0.000 0.487 177 M CA 0.673 56.015 55.300 0.071 0.000 0.553 177 M CB -1.655 31.037 32.600 0.152 0.000 2.042 177 M HN 0.225 nan 8.290 nan 0.000 0.758 178 M N 0.212 119.792 119.600 -0.033 0.000 2.242 178 M HA 0.218 4.698 4.480 -0.000 0.000 0.344 178 M C 0.661 176.955 176.300 -0.010 0.000 1.140 178 M CA 0.042 55.311 55.300 -0.052 0.000 1.160 178 M CB 0.316 32.867 32.600 -0.082 0.000 1.491 178 M HN 0.033 nan 8.290 nan 0.000 0.459 179 D N 1.449 121.850 120.400 0.002 0.000 2.414 179 D HA 0.292 4.932 4.640 -0.000 0.000 0.242 179 D C 1.298 177.600 176.300 0.003 0.000 1.129 179 D CA 1.062 55.069 54.000 0.012 0.000 0.885 179 D CB 0.669 41.483 40.800 0.024 0.000 1.198 179 D HN 0.908 nan 8.370 nan 0.000 0.437 180 G N 2.514 111.317 108.800 0.005 0.000 2.189 180 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.267 180 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.267 180 G C 1.351 176.249 174.900 -0.004 0.000 0.975 180 G CA 0.770 45.871 45.100 0.001 0.000 0.644 180 G HN 0.577 nan 8.290 nan 0.000 0.537 181 R N 0.738 121.234 120.500 -0.007 0.000 2.148 181 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 181 R C 2.178 178.474 176.300 -0.007 0.000 1.088 181 R CA 1.652 57.745 56.100 -0.012 0.000 0.985 181 R CB -0.558 29.732 30.300 -0.017 0.000 0.880 181 R HN 0.426 nan 8.270 nan 0.000 0.451 182 I N 1.763 122.332 120.570 -0.002 0.000 2.179 182 I HA -0.116 4.054 4.170 -0.000 0.000 0.242 182 I C 2.541 178.655 176.117 -0.004 0.000 1.088 182 I CA 1.670 62.969 61.300 -0.001 0.000 1.357 182 I CB -1.767 36.232 38.000 -0.001 0.000 1.051 182 I HN 0.352 nan 8.210 nan 0.000 0.409 183 G N 0.430 109.227 108.800 -0.004 0.000 2.408 183 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 183 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 183 G C 1.858 176.754 174.900 -0.006 0.000 1.150 183 G CA 0.923 46.021 45.100 -0.004 0.000 0.776 183 G HN 0.493 nan 8.290 nan 0.000 0.542 184 A N 0.672 123.487 122.820 -0.009 0.000 1.898 184 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 184 A C 2.386 179.961 177.584 -0.016 0.000 1.181 184 A CA 1.168 53.197 52.037 -0.014 0.000 0.620 184 A CB -0.310 18.679 19.000 -0.019 0.000 0.819 184 A HN 0.364 nan 8.150 nan 0.000 0.442 185 I N -1.101 119.460 120.570 -0.016 0.000 2.202 185 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 185 I C 2.663 178.776 176.117 -0.007 0.000 1.091 185 I CA 1.579 62.869 61.300 -0.018 0.000 1.368 185 I CB -0.212 37.777 38.000 -0.019 0.000 1.058 185 I HN 0.280 nan 8.210 nan 0.000 0.410 186 R N 1.538 122.036 120.500 -0.003 0.000 2.073 186 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 186 R C 1.982 178.286 176.300 0.007 0.000 1.134 186 R CA 1.736 57.838 56.100 0.004 0.000 0.952 186 R CB -0.505 29.796 30.300 0.002 0.000 0.850 186 R HN 0.364 nan 8.270 nan 0.000 0.433 187 E N -0.359 119.842 120.200 0.001 0.000 2.070 187 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 187 E C 1.936 178.537 176.600 0.003 0.000 1.004 187 E CA 1.551 57.951 56.400 -0.000 0.000 0.805 187 E CB -0.288 29.409 29.700 -0.005 0.000 0.744 187 E HN 0.498 nan 8.360 nan 0.000 0.451 188 A N 1.102 123.922 122.820 0.001 0.000 1.902 188 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 188 A C 2.219 179.826 177.584 0.039 0.000 1.181 188 A CA 1.152 53.193 52.037 0.006 0.000 0.623 188 A CB -0.682 18.313 19.000 -0.008 0.000 0.818 188 A HN 0.130 nan 8.150 nan 0.000 0.443 189 L N -0.677 120.578 121.223 0.053 0.000 2.017 189 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 189 L C 2.741 179.663 176.870 0.087 0.000 1.073 189 L CA 1.411 56.321 54.840 0.117 0.000 0.745 189 L CB -0.590 41.518 42.059 0.081 0.000 0.894 189 L HN 0.364 nan 8.230 nan 0.000 0.432 190 E N 0.130 120.354 120.200 0.039 0.000 2.051 190 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 190 E C 2.346 178.941 176.600 -0.008 0.000 0.991 190 E CA 1.795 58.203 56.400 0.014 0.000 0.799 190 E CB -0.260 29.445 29.700 0.007 0.000 0.748 190 E HN 0.536 nan 8.360 nan 0.000 0.449 191 S N 0.063 115.759 115.700 -0.007 0.000 2.515 191 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 191 S C 1.814 176.390 174.600 -0.041 0.000 0.987 191 S CA 0.697 58.884 58.200 -0.022 0.000 0.936 191 S CB 0.218 63.408 63.200 -0.016 0.000 0.766 191 S HN 0.210 nan 8.310 nan 0.000 0.528 192 A N 0.451 123.243 122.820 -0.046 0.000 2.308 192 A HA 0.631 4.951 4.320 -0.000 0.000 0.217 192 A C 1.666 179.080 177.584 -0.282 0.000 1.216 192 A CA 0.345 52.311 52.037 -0.119 0.000 0.864 192 A CB -0.800 18.175 19.000 -0.041 0.000 0.902 192 A HN 1.450 nan 8.150 nan 0.000 0.499 193 G N -0.801 107.882 108.800 -0.195 0.000 2.157 193 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 193 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 193 G C 0.134 174.908 174.900 -0.211 0.000 0.979 193 G CA 0.278 45.259 45.100 -0.198 0.000 0.650 193 G HN 0.649 nan 8.290 nan 0.000 0.529 194 H N 0.993 120.058 119.070 -0.009 0.000 2.983 194 H HA 0.291 4.847 4.556 -0.000 0.000 0.222 194 H C 1.802 177.126 175.328 -0.007 0.000 1.828 194 H CA 0.785 56.829 56.048 -0.007 0.000 1.309 194 H CB 0.161 29.918 29.762 -0.007 0.000 1.644 194 H HN 0.294 nan 8.280 nan 0.000 0.561 195 T N 0.157 114.749 114.554 0.065 0.000 2.962 195 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 195 T C 1.341 176.064 174.700 0.038 0.000 1.088 195 T CA 1.048 63.171 62.100 0.038 0.000 1.127 195 T CB 0.136 69.012 68.868 0.013 0.000 0.883 195 T HN 0.413 nan 8.240 nan 0.000 0.493 196 N N 0.623 119.351 118.700 0.047 0.000 2.187 196 N HA 0.165 4.905 4.740 -0.000 0.000 0.212 196 N C -0.503 175.021 175.510 0.024 0.000 1.152 196 N CA -0.028 53.040 53.050 0.030 0.000 0.872 196 N CB 0.990 39.491 38.487 0.024 0.000 1.025 196 N HN 0.226 nan 8.380 nan 0.000 0.514 197 V N 2.457 122.392 119.914 0.035 0.000 2.485 197 V HA 0.050 4.170 4.120 -0.000 0.000 0.287 197 V C 0.807 176.897 176.094 -0.008 0.000 1.022 197 V CA -0.051 62.251 62.300 0.004 0.000 1.067 197 V CB 0.047 31.863 31.823 -0.012 0.000 0.967 197 V HN 0.055 nan 8.190 nan 0.000 0.479 198 R N 3.395 123.879 120.500 -0.026 0.000 2.539 198 R HA 0.506 4.846 4.340 -0.000 0.000 0.275 198 R C -0.719 175.556 176.300 -0.043 0.000 1.077 198 R CA -0.222 55.855 56.100 -0.038 0.000 1.097 198 R CB 0.993 31.257 30.300 -0.060 0.000 1.018 198 R HN 0.530 nan 8.270 nan 0.000 0.483 199 V N 3.868 123.759 119.914 -0.039 0.000 2.378 199 V HA 0.290 4.410 4.120 -0.000 0.000 0.288 199 V C -0.349 175.714 176.094 -0.052 0.000 1.016 199 V CA -0.569 61.712 62.300 -0.032 0.000 0.840 199 V CB 1.523 33.338 31.823 -0.013 0.000 0.994 199 V HN 0.719 nan 8.190 nan 0.000 0.431 200 M N 5.399 124.957 119.600 -0.070 0.000 2.103 200 M HA 0.654 5.134 4.480 -0.000 0.000 0.350 200 M C 0.182 176.462 176.300 -0.034 0.000 1.100 200 M CA -0.466 54.760 55.300 -0.124 0.000 1.042 200 M CB 0.624 33.069 32.600 -0.257 0.000 1.368 200 M HN 0.740 nan 8.290 nan 0.000 0.404 201 A N 4.146 126.962 122.820 -0.007 0.000 2.450 201 A HA 0.287 4.607 4.320 -0.000 0.000 0.255 201 A C -1.218 176.423 177.584 0.094 0.000 1.096 201 A CA -0.120 51.955 52.037 0.063 0.000 0.778 201 A CB -0.048 18.968 19.000 0.028 0.000 1.031 201 A HN 0.775 nan 8.150 nan 0.000 0.494 202 Y N 2.933 123.238 120.300 0.007 0.000 2.613 202 Y HA 0.165 4.715 4.550 -0.000 0.000 0.354 202 Y C 1.521 177.421 175.900 -0.000 0.000 1.063 202 Y CA 0.224 58.337 58.100 0.020 0.000 1.384 202 Y CB 0.507 38.982 38.460 0.026 0.000 1.199 202 Y HN 0.722 nan 8.280 nan 0.000 0.517 203 S N 1.982 117.742 115.700 0.101 0.000 2.371 203 S HA 0.138 4.608 4.470 -0.000 0.000 0.219 203 S C 1.041 175.646 174.600 0.009 0.000 1.040 203 S CA 0.611 58.833 58.200 0.038 0.000 0.958 203 S CB 0.125 63.322 63.200 -0.005 0.000 0.860 203 S HN 0.574 nan 8.310 nan 0.000 0.487 204 A N 1.846 124.671 122.820 0.007 0.000 2.801 204 A HA 0.535 4.855 4.320 -0.000 0.000 0.344 204 A C -0.255 177.269 177.584 -0.100 0.000 1.322 204 A CA -0.446 51.534 52.037 -0.095 0.000 0.913 204 A CB 0.049 19.060 19.000 0.018 0.000 1.140 204 A HN 0.244 nan 8.150 nan 0.000 0.487 205 K N 2.297 122.614 120.400 -0.139 0.000 2.339 205 K HA 0.551 4.871 4.320 -0.000 0.000 0.264 205 K C -1.559 174.946 176.600 -0.159 0.000 0.986 205 K CA -0.397 55.877 56.287 -0.022 0.000 0.866 205 K CB 0.690 33.241 32.500 0.085 0.000 1.103 205 K HN 0.522 nan 8.250 nan 0.000 0.441 206 Y N 1.336 121.595 120.300 -0.068 0.000 2.335 206 Y HA 0.352 4.902 4.550 -0.000 0.000 0.323 206 Y C 0.542 176.444 175.900 0.003 0.000 1.224 206 Y CA -0.736 57.294 58.100 -0.115 0.000 1.241 206 Y CB 1.694 39.919 38.460 -0.392 0.000 1.235 206 Y HN 0.657 nan 8.280 nan 0.000 0.492 207 A N 2.379 125.281 122.820 0.135 0.000 2.797 207 A HA 0.382 4.702 4.320 -0.000 0.000 0.296 207 A C 0.144 177.758 177.584 0.050 0.000 1.580 207 A CA 0.050 52.132 52.037 0.075 0.000 1.277 207 A CB -0.708 18.300 19.000 0.012 0.000 1.101 207 A HN 0.499 nan 8.150 nan 0.000 0.562 208 S N 1.239 116.892 115.700 -0.079 0.000 2.568 208 S HA 0.610 5.080 4.470 -0.000 0.000 0.302 208 S C 1.033 175.459 174.600 -0.289 0.000 1.082 208 S CA 0.055 58.113 58.200 -0.237 0.000 1.009 208 S CB 1.539 64.448 63.200 -0.486 0.000 1.069 208 S HN 1.156 nan 8.310 nan 0.000 0.500 209 A N 2.712 125.402 122.820 -0.217 0.000 2.208 209 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 209 A C 0.837 178.260 177.584 -0.267 0.000 1.161 209 A CA 0.617 52.514 52.037 -0.234 0.000 0.782 209 A CB -0.604 18.236 19.000 -0.267 0.000 0.816 209 A HN 0.869 nan 8.150 nan 0.000 0.477 210 Y N -1.931 118.213 120.300 -0.259 0.000 2.578 210 Y HA -0.034 4.516 4.550 0.000 0.000 0.297 210 Y C 1.132 177.010 175.900 -0.037 0.000 1.176 210 Y CA 0.617 58.636 58.100 -0.135 0.000 1.315 210 Y CB -0.144 38.273 38.460 -0.072 0.000 1.031 210 Y HN 0.456 nan 8.280 nan 0.000 0.524 211 Y N -1.437 118.936 120.300 0.122 0.000 2.490 211 Y HA 0.193 4.743 4.550 -0.000 0.000 0.281 211 Y C 2.200 178.151 175.900 0.085 0.000 1.174 211 Y CA -0.324 57.811 58.100 0.059 0.000 1.295 211 Y CB -0.969 37.483 38.460 -0.012 0.000 1.062 211 Y HN 0.077 nan 8.280 nan 0.000 0.522 212 G N 1.765 110.676 108.800 0.186 0.000 2.491 212 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 212 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 212 G C -0.474 174.485 174.900 0.099 0.000 1.180 212 G CA 0.869 46.038 45.100 0.115 0.000 0.774 212 G HN 0.293 nan 8.290 nan 0.000 0.562 213 P HA -0.100 nan 4.420 nan 0.000 0.218 213 P C 1.547 178.834 177.300 -0.022 0.000 1.148 213 P CA 0.623 63.738 63.100 0.025 0.000 0.822 213 P CB -0.126 31.596 31.700 0.038 0.000 0.784 214 F N 0.875 120.781 119.950 -0.073 0.000 2.186 214 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 214 F C 2.056 177.761 175.800 -0.157 0.000 1.090 214 F CA 1.394 59.331 58.000 -0.105 0.000 1.307 214 F CB -0.262 38.723 39.000 -0.025 0.000 1.019 214 F HN -0.276 nan 8.300 nan 0.000 0.489 215 R N 0.235 120.811 120.500 0.126 0.000 2.115 215 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 215 R C 1.777 177.988 176.300 -0.148 0.000 1.100 215 R CA 1.288 57.396 56.100 0.013 0.000 0.980 215 R CB -0.497 29.863 30.300 0.099 0.000 0.875 215 R HN 0.323 nan 8.270 nan 0.000 0.445 216 D N 1.032 121.342 120.400 -0.150 0.000 2.097 216 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 216 D C 1.874 177.967 176.300 -0.344 0.000 0.989 216 D CA 1.630 55.511 54.000 -0.199 0.000 0.827 216 D CB -0.297 40.411 40.800 -0.152 0.000 0.966 216 D HN 0.221 nan 8.370 nan 0.000 0.456 217 A N 0.829 123.319 122.820 -0.551 0.000 1.902 217 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 217 A C 2.392 179.457 177.584 -0.865 0.000 1.181 217 A CA 2.150 53.638 52.037 -0.914 0.000 0.623 217 A CB -0.617 17.332 19.000 -1.750 0.000 0.818 217 A HN 0.261 nan 8.150 nan 0.000 0.443 218 V N -4.160 115.274 119.914 -0.800 0.000 3.506 218 V HA 0.511 4.630 4.120 -0.000 0.000 0.263 218 V C 1.419 177.326 176.094 -0.311 0.000 1.203 218 V CA 0.912 62.904 62.300 -0.514 0.000 1.133 218 V CB -0.654 30.847 31.823 -0.537 0.000 0.802 218 V HN 1.587 nan 8.190 nan 0.000 0.459 219 G N 1.267 109.898 108.800 -0.281 0.000 2.132 219 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 219 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 219 G C 0.799 175.617 174.900 -0.137 0.000 0.989 219 G CA 0.932 45.924 45.100 -0.180 0.000 0.676 219 G HN 1.312 nan 8.290 nan 0.000 0.522 220 S N -1.052 114.569 115.700 -0.132 0.000 2.548 220 S HA 0.558 5.028 4.470 -0.000 0.000 0.215 220 S C 2.446 177.024 174.600 -0.035 0.000 0.976 220 S CA 1.070 59.225 58.200 -0.075 0.000 0.908 220 S CB 0.358 63.532 63.200 -0.045 0.000 0.781 220 S HN 1.618 nan 8.310 nan 0.000 0.519 221 A N 2.973 125.767 122.820 -0.043 0.000 1.883 221 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 221 A C 2.533 180.108 177.584 -0.014 0.000 1.186 221 A CA 2.209 54.235 52.037 -0.018 0.000 0.624 221 A CB -1.414 17.566 19.000 -0.033 0.000 0.822 221 A HN 0.834 nan 8.150 nan 0.000 0.444 222 S N 0.551 116.233 115.700 -0.029 0.000 2.383 222 S HA -0.208 4.262 4.470 -0.000 0.000 0.227 222 S C 1.612 176.207 174.600 -0.008 0.000 1.026 222 S CA 1.556 59.743 58.200 -0.020 0.000 0.981 222 S CB -0.859 62.322 63.200 -0.030 0.000 0.818 222 S HN 0.645 nan 8.310 nan 0.000 0.472 223 N N 1.768 120.460 118.700 -0.013 0.000 2.084 223 N HA 0.026 4.766 4.740 -0.000 0.000 0.190 223 N C 1.659 177.189 175.510 0.034 0.000 1.030 223 N CA 1.219 54.270 53.050 0.001 0.000 0.849 223 N CB -0.476 37.996 38.487 -0.024 0.000 1.012 223 N HN 0.302 nan 8.380 nan 0.000 0.423 224 L N 0.137 121.383 121.223 0.037 0.000 2.093 224 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 224 L C 1.353 178.253 176.870 0.049 0.000 1.085 224 L CA 1.490 56.367 54.840 0.061 0.000 0.755 224 L CB -1.010 41.087 42.059 0.062 0.000 0.904 224 L HN 0.332 nan 8.230 nan 0.000 0.435 225 G N -0.283 108.536 108.800 0.031 0.000 2.622 225 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.307 225 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.307 225 G C 0.919 175.833 174.900 0.025 0.000 1.226 225 G CA 0.587 45.701 45.100 0.023 0.000 0.997 225 G HN 0.356 nan 8.290 nan 0.000 0.551 226 K N 1.848 122.261 120.400 0.023 0.000 2.437 226 K HA 0.289 4.609 4.320 -0.000 0.000 0.198 226 K C 1.454 178.069 176.600 0.025 0.000 1.024 226 K CA 0.381 56.680 56.287 0.020 0.000 1.148 226 K CB 0.149 32.658 32.500 0.015 0.000 0.860 226 K HN 0.665 nan 8.250 nan 0.000 0.515 227 G N 1.881 110.702 108.800 0.035 0.000 2.594 227 G HA2 0.047 4.007 3.960 -0.000 0.000 0.243 227 G HA3 0.047 4.007 3.960 -0.000 0.000 0.243 227 G C -0.193 174.726 174.900 0.032 0.000 1.229 227 G CA -0.369 44.755 45.100 0.040 0.000 0.843 227 G HN 0.391 nan 8.290 nan 0.000 0.578 228 N N -1.890 116.822 118.700 0.021 0.000 2.629 228 N HA 0.494 5.234 4.740 -0.000 0.000 0.279 228 N C -0.378 175.098 175.510 -0.057 0.000 1.344 228 N CA -1.034 52.010 53.050 -0.010 0.000 0.789 228 N CB 1.984 40.465 38.487 -0.010 0.000 1.508 228 N HN 0.339 nan 8.380 nan 0.000 0.516 229 K N -0.560 119.737 120.400 -0.171 0.000 2.592 229 K HA 0.341 4.661 4.320 -0.000 0.000 0.203 229 K C 0.285 176.585 176.600 -0.500 0.000 1.070 229 K CA -0.226 55.746 56.287 -0.525 0.000 1.062 229 K CB 0.919 33.021 32.500 -0.663 0.000 0.814 229 K HN 0.596 nan 8.250 nan 0.000 0.502 230 A N 1.330 124.038 122.820 -0.187 0.000 2.178 230 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 230 A C 2.092 179.660 177.584 -0.027 0.000 1.157 230 A CA 1.807 53.791 52.037 -0.088 0.000 0.689 230 A CB -0.666 18.324 19.000 -0.016 0.000 0.787 230 A HN 0.368 nan 8.150 nan 0.000 0.465 231 T N -3.880 110.692 114.554 0.029 0.000 3.148 231 T HA 0.105 4.455 4.350 -0.000 0.000 0.253 231 T C 1.110 175.965 174.700 0.259 0.000 1.134 231 T CA 1.079 63.296 62.100 0.195 0.000 1.051 231 T CB -0.415 68.672 68.868 0.365 0.000 0.959 231 T HN 0.772 nan 8.240 nan 0.000 0.525 232 Y N -0.798 119.510 120.300 0.014 0.000 2.844 232 Y HA 0.501 5.051 4.550 -0.000 0.000 0.256 232 Y C 0.770 176.658 175.900 -0.020 0.000 1.134 232 Y CA -1.175 56.918 58.100 -0.013 0.000 1.209 232 Y CB -0.061 38.368 38.460 -0.052 0.000 1.418 232 Y HN 0.067 nan 8.280 nan 0.000 0.459 233 Q N 1.937 121.601 119.800 -0.226 0.000 2.417 233 Q HA 0.310 4.650 4.340 -0.000 0.000 0.241 233 Q C -0.512 175.425 176.000 -0.105 0.000 1.008 233 Q CA -0.102 55.616 55.803 -0.142 0.000 0.901 233 Q CB 1.036 29.667 28.738 -0.178 0.000 1.259 233 Q HN 0.312 nan 8.270 nan 0.000 0.489 234 M N 1.352 120.850 119.600 -0.169 0.000 2.242 234 M HA 0.042 4.522 4.480 -0.000 0.000 0.344 234 M C 0.004 176.325 176.300 0.035 0.000 1.140 234 M CA -0.402 54.788 55.300 -0.183 0.000 1.160 234 M CB 0.512 32.738 32.600 -0.623 0.000 1.491 234 M HN 0.525 nan 8.290 nan 0.000 0.459 235 D N 3.577 124.038 120.400 0.102 0.000 2.434 235 D HA 0.060 4.700 4.640 -0.000 0.000 0.252 235 D C -1.781 174.754 176.300 0.392 0.000 1.185 235 D CA -1.555 52.559 54.000 0.191 0.000 0.886 235 D CB 1.088 41.968 40.800 0.133 0.000 1.148 235 D HN 0.233 nan 8.370 nan 0.000 0.483 236 P HA -0.175 nan 4.420 nan 0.000 0.218 236 P C 0.764 178.207 177.300 0.238 0.000 1.146 236 P CA 1.583 64.888 63.100 0.342 0.000 0.820 236 P CB 0.163 32.006 31.700 0.238 0.000 0.778 237 A N -2.029 120.909 122.820 0.196 0.000 2.119 237 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 237 A C 0.821 178.507 177.584 0.169 0.000 1.153 237 A CA 0.852 52.971 52.037 0.137 0.000 0.692 237 A CB -0.706 18.356 19.000 0.103 0.000 0.799 237 A HN 0.187 nan 8.150 nan 0.000 0.458 238 N N -0.983 117.878 118.700 0.269 0.000 2.408 238 N HA 0.397 5.137 4.740 -0.000 0.000 0.280 238 N C 0.383 176.084 175.510 0.319 0.000 1.002 238 N CA 0.136 53.337 53.050 0.251 0.000 0.907 238 N CB 1.756 40.371 38.487 0.214 0.000 1.161 238 N HN 0.104 nan 8.380 nan 0.000 0.488 239 S N 1.242 117.078 115.700 0.228 0.000 2.748 239 S HA 0.041 4.511 4.470 -0.000 0.000 0.241 239 S C 0.791 175.505 174.600 0.190 0.000 1.064 239 S CA 0.245 58.577 58.200 0.219 0.000 0.892 239 S CB 0.007 63.297 63.200 0.150 0.000 0.810 239 S HN 0.406 nan 8.310 nan 0.000 0.555 240 D N 1.853 122.349 120.400 0.160 0.000 2.149 240 D HA -0.124 4.516 4.640 -0.000 0.000 0.198 240 D C 1.797 178.236 176.300 0.231 0.000 0.990 240 D CA 1.092 55.187 54.000 0.160 0.000 0.839 240 D CB -0.393 40.507 40.800 0.166 0.000 0.948 240 D HN 0.635 nan 8.370 nan 0.000 0.460 241 E N 0.358 120.704 120.200 0.242 0.000 2.118 241 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 241 E C 1.928 178.649 176.600 0.202 0.000 0.992 241 E CA 1.042 57.592 56.400 0.249 0.000 0.804 241 E CB 0.016 29.805 29.700 0.150 0.000 0.741 241 E HN 0.197 nan 8.360 nan 0.000 0.458 242 A N 0.849 123.773 122.820 0.173 0.000 1.972 242 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 242 A C 2.147 179.824 177.584 0.154 0.000 1.169 242 A CA 1.022 53.144 52.037 0.142 0.000 0.635 242 A CB -0.517 18.611 19.000 0.214 0.000 0.810 242 A HN 0.296 nan 8.150 nan 0.000 0.446 243 L N -1.441 119.881 121.223 0.165 0.000 2.093 243 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 243 L C 2.586 179.536 176.870 0.134 0.000 1.085 243 L CA 1.166 56.132 54.840 0.209 0.000 0.755 243 L CB -0.839 41.258 42.059 0.063 0.000 0.904 243 L HN 0.475 nan 8.230 nan 0.000 0.435 244 H N -0.175 118.992 119.070 0.161 0.000 2.389 244 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 244 H C 2.186 177.544 175.328 0.050 0.000 1.081 244 H CA 1.049 57.163 56.048 0.110 0.000 1.345 244 H CB 0.178 29.988 29.762 0.079 0.000 1.393 244 H HN 0.335 nan 8.280 nan 0.000 0.520 245 E N 0.641 120.926 120.200 0.140 0.000 2.051 245 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 245 E C 2.565 179.145 176.600 -0.034 0.000 0.991 245 E CA 0.569 56.997 56.400 0.046 0.000 0.799 245 E CB -0.241 29.471 29.700 0.020 0.000 0.748 245 E HN 0.196 nan 8.360 nan 0.000 0.449 246 V N 1.594 121.451 119.914 -0.094 0.000 2.343 246 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 246 V C 2.472 178.271 176.094 -0.490 0.000 1.051 246 V CA 1.751 63.870 62.300 -0.303 0.000 1.036 246 V CB -0.872 30.710 31.823 -0.401 0.000 0.654 246 V HN 0.246 nan 8.190 nan 0.000 0.451 247 A N 0.072 122.626 122.820 -0.443 0.000 1.908 247 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 247 A C 2.435 179.950 177.584 -0.114 0.000 1.181 247 A CA 2.304 54.178 52.037 -0.272 0.000 0.627 247 A CB -0.833 18.227 19.000 0.100 0.000 0.818 247 A HN 0.579 nan 8.150 nan 0.000 0.445 248 A N -0.058 122.734 122.820 -0.046 0.000 1.877 248 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 248 A C 1.786 179.346 177.584 -0.041 0.000 1.186 248 A CA 1.918 53.947 52.037 -0.012 0.000 0.620 248 A CB -0.616 18.393 19.000 0.015 0.000 0.822 248 A HN 0.459 nan 8.150 nan 0.000 0.443 249 D N 0.011 120.370 120.400 -0.069 0.000 2.144 249 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 249 D C 1.951 178.208 176.300 -0.072 0.000 0.978 249 D CA 0.881 54.845 54.000 -0.059 0.000 0.833 249 D CB -0.333 40.432 40.800 -0.058 0.000 0.961 249 D HN 0.451 nan 8.370 nan 0.000 0.470 250 L N 0.673 121.822 121.223 -0.124 0.000 2.017 250 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 250 L C 2.528 179.374 176.870 -0.041 0.000 1.073 250 L CA 1.193 55.977 54.840 -0.093 0.000 0.745 250 L CB -0.448 41.522 42.059 -0.148 0.000 0.894 250 L HN -0.019 nan 8.230 nan 0.000 0.432 251 A N -0.161 122.640 122.820 -0.033 0.000 1.940 251 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 251 A C 2.071 179.653 177.584 -0.003 0.000 1.176 251 A CA 1.642 53.677 52.037 -0.004 0.000 0.631 251 A CB -0.434 18.572 19.000 0.009 0.000 0.814 251 A HN 0.481 nan 8.150 nan 0.000 0.446 252 E N -1.784 118.410 120.200 -0.010 0.000 2.482 252 E HA 0.223 4.573 4.350 -0.000 0.000 0.196 252 E C 1.036 177.633 176.600 -0.006 0.000 1.047 252 E CA 0.330 56.726 56.400 -0.006 0.000 0.869 252 E CB -0.078 29.619 29.700 -0.007 0.000 0.836 252 E HN 0.767 nan 8.360 nan 0.000 0.520 253 G N 0.731 109.526 108.800 -0.009 0.000 2.154 253 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.186 253 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.186 253 G C 0.290 175.185 174.900 -0.008 0.000 1.000 253 G CA -0.236 44.861 45.100 -0.005 0.000 0.664 253 G HN 0.413 nan 8.290 nan 0.000 0.513 254 A N 0.253 123.063 122.820 -0.015 0.000 2.531 254 A HA 0.488 4.808 4.320 -0.000 0.000 0.236 254 A C 1.193 178.770 177.584 -0.011 0.000 1.062 254 A CA 0.996 53.023 52.037 -0.017 0.000 0.760 254 A CB 0.284 19.270 19.000 -0.024 0.000 0.995 254 A HN 0.264 nan 8.150 nan 0.000 0.501 255 D N 1.058 121.450 120.400 -0.013 0.000 2.305 255 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 255 D C 0.134 176.445 176.300 0.019 0.000 0.974 255 D CA 1.201 55.200 54.000 -0.002 0.000 0.871 255 D CB 0.135 40.927 40.800 -0.014 0.000 0.947 255 D HN 0.637 nan 8.370 nan 0.000 0.516 256 M N 0.650 120.253 119.600 0.004 0.000 2.421 256 M HA 0.286 4.766 4.480 -0.000 0.000 0.287 256 M C -0.994 175.329 176.300 0.037 0.000 1.183 256 M CA -0.948 54.389 55.300 0.063 0.000 0.916 256 M CB 3.506 36.035 32.600 -0.118 0.000 1.701 256 M HN -0.310 nan 8.290 nan 0.000 0.470 257 V N 0.385 120.366 119.914 0.111 0.000 2.769 257 V HA 0.902 5.022 4.120 -0.000 0.000 0.312 257 V C -1.032 175.122 176.094 0.100 0.000 1.061 257 V CA -0.690 61.640 62.300 0.050 0.000 0.931 257 V CB 2.144 33.963 31.823 -0.007 0.000 1.010 257 V HN 1.053 nan 8.190 nan 0.000 0.433 258 M N 3.875 123.489 119.600 0.024 0.000 2.457 258 M HA 0.791 5.271 4.480 -0.000 0.000 0.300 258 M C -1.721 174.597 176.300 0.029 0.000 1.141 258 M CA -0.424 54.874 55.300 -0.003 0.000 0.901 258 M CB 2.255 34.718 32.600 -0.227 0.000 1.687 258 M HN 0.649 nan 8.290 nan 0.000 0.449 259 V N 3.964 123.918 119.914 0.067 0.000 2.483 259 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 259 V C -0.683 175.497 176.094 0.143 0.000 1.035 259 V CA -0.614 61.764 62.300 0.131 0.000 0.896 259 V CB 1.727 33.654 31.823 0.174 0.000 0.986 259 V HN 0.831 nan 8.190 nan 0.000 0.447 260 K N 5.745 126.253 120.400 0.180 0.000 2.535 260 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 260 K C -2.928 173.767 176.600 0.159 0.000 0.942 260 K CA -1.605 54.805 56.287 0.205 0.000 0.798 260 K CB 3.018 35.678 32.500 0.267 0.000 1.267 260 K HN 0.329 nan 8.250 nan 0.000 0.434 261 P HA 0.122 nan 4.420 nan 0.000 0.291 261 P C -0.150 177.313 177.300 0.272 0.000 1.287 261 P CA -0.105 63.117 63.100 0.203 0.000 0.767 261 P CB 0.576 32.378 31.700 0.170 0.000 1.290 262 G N -1.540 107.432 108.800 0.286 0.000 2.534 262 G HA2 0.016 3.976 3.960 -0.000 0.000 0.220 262 G HA3 0.016 3.976 3.960 -0.000 0.000 0.220 262 G C 1.344 176.534 174.900 0.484 0.000 1.699 262 G CA 0.159 45.477 45.100 0.364 0.000 0.769 262 G HN 0.364 nan 8.290 nan 0.000 0.632 263 M N 1.250 121.114 119.600 0.439 0.000 2.159 263 M HA -0.007 4.473 4.480 -0.000 0.000 0.263 263 M C -0.661 175.617 176.300 -0.036 0.000 1.063 263 M CA 1.417 56.800 55.300 0.138 0.000 1.110 263 M CB -0.470 32.144 32.600 0.023 0.000 1.374 263 M HN 0.113 nan 8.290 nan 0.000 0.411 264 P HA -0.097 nan 4.420 nan 0.000 0.234 264 P C -0.386 176.445 177.300 -0.782 0.000 1.167 264 P CA 1.253 64.083 63.100 -0.450 0.000 0.763 264 P CB -0.175 31.184 31.700 -0.567 0.000 0.835 265 Y N -2.203 118.059 120.300 -0.063 0.000 2.721 265 Y HA 0.280 4.830 4.550 -0.000 0.000 0.251 265 Y C 1.581 177.502 175.900 0.034 0.000 1.136 265 Y CA -0.303 57.757 58.100 -0.066 0.000 1.142 265 Y CB -0.372 38.027 38.460 -0.101 0.000 1.212 265 Y HN -0.213 nan 8.280 nan 0.000 0.565 266 L N 0.524 121.798 121.223 0.086 0.000 2.131 266 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 266 L C 2.094 179.012 176.870 0.080 0.000 1.092 266 L CA 1.607 56.511 54.840 0.106 0.000 0.759 266 L CB -0.216 41.859 42.059 0.027 0.000 0.903 266 L HN 0.421 nan 8.230 nan 0.000 0.435 267 D N 0.452 120.877 120.400 0.041 0.000 2.144 267 D HA -0.220 4.420 4.640 -0.000 0.000 0.199 267 D C 2.021 178.376 176.300 0.092 0.000 0.984 267 D CA 1.209 55.235 54.000 0.045 0.000 0.834 267 D CB -0.220 40.590 40.800 0.018 0.000 0.955 267 D HN 0.242 nan 8.370 nan 0.000 0.465 268 I N 1.167 121.823 120.570 0.144 0.000 2.202 268 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 268 I C 2.815 179.036 176.117 0.174 0.000 1.091 268 I CA 0.397 61.815 61.300 0.197 0.000 1.368 268 I CB -1.161 37.022 38.000 0.305 0.000 1.058 268 I HN -0.035 nan 8.210 nan 0.000 0.410 269 V N 1.321 121.336 119.914 0.168 0.000 2.252 269 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 269 V C 2.789 178.943 176.094 0.101 0.000 1.056 269 V CA 2.207 64.589 62.300 0.136 0.000 1.022 269 V CB -0.905 31.009 31.823 0.152 0.000 0.641 269 V HN 0.322 nan 8.190 nan 0.000 0.445 270 R N 0.623 121.174 120.500 0.085 0.000 2.097 270 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 270 R C 2.421 178.753 176.300 0.053 0.000 1.135 270 R CA 1.969 58.102 56.100 0.056 0.000 0.934 270 R CB -0.588 29.736 30.300 0.041 0.000 0.846 270 R HN 0.481 nan 8.270 nan 0.000 0.431 271 R N -0.651 119.888 120.500 0.065 0.000 2.081 271 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 271 R C 2.288 178.632 176.300 0.073 0.000 1.131 271 R CA 1.569 57.700 56.100 0.053 0.000 0.960 271 R CB -0.508 29.833 30.300 0.068 0.000 0.856 271 R HN 0.117 nan 8.270 nan 0.000 0.436 272 V N 1.530 121.528 119.914 0.141 0.000 2.307 272 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 272 V C 2.319 178.542 176.094 0.216 0.000 1.045 272 V CA 1.788 64.236 62.300 0.246 0.000 1.024 272 V CB -0.390 31.565 31.823 0.220 0.000 0.651 272 V HN 0.185 nan 8.190 nan 0.000 0.449 273 K N 0.749 121.219 120.400 0.116 0.000 2.026 273 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 273 K C 1.726 178.352 176.600 0.043 0.000 1.048 273 K CA 1.930 58.263 56.287 0.075 0.000 0.929 273 K CB -0.711 31.809 32.500 0.034 0.000 0.713 273 K HN 0.417 nan 8.250 nan 0.000 0.439 274 D N 0.461 120.868 120.400 0.011 0.000 2.144 274 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 274 D C 1.750 177.995 176.300 -0.092 0.000 0.984 274 D CA 0.997 54.979 54.000 -0.030 0.000 0.834 274 D CB 0.038 40.818 40.800 -0.032 0.000 0.955 274 D HN 0.323 nan 8.370 nan 0.000 0.465 275 E N -0.641 119.455 120.200 -0.173 0.000 2.076 275 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 275 E C 1.792 178.083 176.600 -0.516 0.000 0.979 275 E CA 0.587 56.717 56.400 -0.450 0.000 0.807 275 E CB -0.114 29.128 29.700 -0.762 0.000 0.761 275 E HN 0.364 nan 8.360 nan 0.000 0.454 276 F N -0.015 119.934 119.950 -0.001 0.000 2.717 276 F HA 0.280 4.807 4.527 -0.000 0.000 0.295 276 F C 0.585 176.387 175.800 0.003 0.000 1.117 276 F CA -0.245 57.756 58.000 0.002 0.000 1.361 276 F CB 0.173 39.177 39.000 0.007 0.000 1.112 276 F HN -0.273 nan 8.300 nan 0.000 0.594 277 R N 0.389 120.968 120.500 0.132 0.000 3.251 277 R HA -0.141 4.199 4.340 -0.000 0.000 0.249 277 R C -0.345 176.009 176.300 0.089 0.000 0.949 277 R CA 0.353 56.499 56.100 0.078 0.000 0.645 277 R CB -1.896 28.429 30.300 0.041 0.000 1.065 277 R HN 0.263 nan 8.270 nan 0.000 0.452 278 A N 0.406 123.293 122.820 0.111 0.000 2.386 278 A HA 0.754 5.074 4.320 -0.000 0.000 0.308 278 A C -2.521 175.098 177.584 0.058 0.000 1.128 278 A CA -1.890 50.198 52.037 0.086 0.000 0.789 278 A CB 1.125 20.180 19.000 0.092 0.000 1.325 278 A HN -0.061 nan 8.150 nan 0.000 0.437 279 P HA 0.239 nan 4.420 nan 0.000 0.265 279 P C -0.703 176.657 177.300 0.100 0.000 1.222 279 P CA 0.709 63.857 63.100 0.080 0.000 0.767 279 P CB 0.542 32.373 31.700 0.218 0.000 0.801 280 T N 4.512 118.959 114.554 -0.179 0.000 2.812 280 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 280 T C -0.525 173.883 174.700 -0.486 0.000 0.990 280 T CA -0.121 61.901 62.100 -0.130 0.000 0.960 280 T CB 0.364 69.193 68.868 -0.066 0.000 0.948 280 T HN 0.024 nan 8.240 nan 0.000 0.438 281 F N 1.392 121.300 119.950 -0.071 0.000 2.598 281 F HA 0.818 5.345 4.527 -0.000 0.000 0.327 281 F C -0.050 175.670 175.800 -0.132 0.000 1.057 281 F CA -1.054 56.872 58.000 -0.123 0.000 0.957 281 F CB 1.809 40.705 39.000 -0.172 0.000 1.278 281 F HN 0.290 nan 8.300 nan 0.000 0.484 282 V N 1.795 121.677 119.914 -0.052 0.000 2.888 282 V HA 0.482 4.602 4.120 -0.000 0.000 0.309 282 V C -2.156 173.813 176.094 -0.208 0.000 1.114 282 V CA -0.636 61.584 62.300 -0.134 0.000 0.940 282 V CB 2.057 33.749 31.823 -0.219 0.000 1.021 282 V HN 0.587 nan 8.190 nan 0.000 0.426 283 Y N 4.871 125.046 120.300 -0.209 0.000 2.342 283 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 283 Y C 0.226 176.049 175.900 -0.127 0.000 0.965 283 Y CA -0.622 57.378 58.100 -0.167 0.000 1.159 283 Y CB 1.606 40.030 38.460 -0.061 0.000 1.157 283 Y HN 0.750 nan 8.280 nan 0.000 0.486 284 Q N 6.806 126.701 119.800 0.159 0.000 2.402 284 Q HA 0.423 4.763 4.340 -0.000 0.000 0.238 284 Q C -0.459 175.820 176.000 0.465 0.000 1.126 284 Q CA -0.502 55.470 55.803 0.283 0.000 0.904 284 Q CB 0.237 29.152 28.738 0.295 0.000 1.357 284 Q HN 0.667 nan 8.270 nan 0.000 0.491 285 V N 1.241 121.379 119.914 0.373 0.000 3.385 285 V HA 0.188 4.308 4.120 -0.000 0.000 0.301 285 V C 1.420 177.780 176.094 0.443 0.000 1.082 285 V CA 0.455 62.940 62.300 0.309 0.000 1.085 285 V CB 1.083 32.995 31.823 0.148 0.000 1.152 285 V HN 0.895 nan 8.190 nan 0.000 0.465 286 S N 1.088 117.026 115.700 0.396 0.000 2.380 286 S HA -0.142 4.327 4.470 -0.000 0.000 0.229 286 S C 1.904 176.661 174.600 0.262 0.000 1.043 286 S CA 1.616 59.943 58.200 0.213 0.000 1.038 286 S CB -1.549 61.752 63.200 0.169 0.000 0.872 286 S HN 1.594 nan 8.310 nan 0.000 0.456 287 G N 1.329 110.307 108.800 0.297 0.000 2.422 287 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 287 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 287 G C 1.373 176.492 174.900 0.366 0.000 1.140 287 G CA 0.723 46.011 45.100 0.314 0.000 0.775 287 G HN 0.675 nan 8.290 nan 0.000 0.545 288 E N -0.657 119.770 120.200 0.379 0.000 2.047 288 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 288 E C 2.062 178.968 176.600 0.509 0.000 0.987 288 E CA 0.967 57.614 56.400 0.411 0.000 0.799 288 E CB -0.286 29.632 29.700 0.364 0.000 0.752 288 E HN 0.557 nan 8.360 nan 0.000 0.449 289 Y N 1.459 121.931 120.300 0.286 0.000 2.128 289 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 289 Y C 2.272 178.261 175.900 0.148 0.000 1.154 289 Y CA 1.654 59.810 58.100 0.094 0.000 1.149 289 Y CB -0.388 38.005 38.460 -0.113 0.000 0.976 289 Y HN -0.002 nan 8.280 nan 0.000 0.505 290 A N 1.322 124.268 122.820 0.210 0.000 1.877 290 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 290 A C 2.391 180.016 177.584 0.068 0.000 1.186 290 A CA 2.259 54.358 52.037 0.105 0.000 0.620 290 A CB -1.084 18.001 19.000 0.141 0.000 0.822 290 A HN 0.740 nan 8.150 nan 0.000 0.443 291 M N -1.922 117.760 119.600 0.136 0.000 2.229 291 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 291 M C 1.888 178.205 176.300 0.029 0.000 1.063 291 M CA 2.232 57.580 55.300 0.080 0.000 1.114 291 M CB -0.842 31.816 32.600 0.096 0.000 1.387 291 M HN 0.402 nan 8.290 nan 0.000 0.420 292 H N 0.330 119.458 119.070 0.098 0.000 2.326 292 H HA -0.026 4.530 4.556 0.000 0.000 0.301 292 H C 2.069 177.424 175.328 0.045 0.000 1.081 292 H CA 2.352 58.465 56.048 0.109 0.000 1.334 292 H CB -0.199 29.703 29.762 0.234 0.000 1.385 292 H HN 0.349 nan 8.280 nan 0.000 0.504 293 M N 0.397 120.046 119.600 0.082 0.000 2.159 293 M HA -0.029 4.451 4.480 -0.000 0.000 0.263 293 M C 2.311 178.579 176.300 -0.053 0.000 1.063 293 M CA 1.620 56.894 55.300 -0.044 0.000 1.110 293 M CB -0.676 31.719 32.600 -0.342 0.000 1.374 293 M HN 0.301 nan 8.290 nan 0.000 0.411 294 G N -0.825 107.937 108.800 -0.065 0.000 2.421 294 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 294 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 294 G C 1.559 176.333 174.900 -0.210 0.000 1.171 294 G CA 1.076 46.103 45.100 -0.122 0.000 0.775 294 G HN 0.653 nan 8.290 nan 0.000 0.543 295 A N 0.654 123.410 122.820 -0.106 0.000 1.902 295 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 295 A C 2.415 179.946 177.584 -0.090 0.000 1.181 295 A CA 1.280 53.273 52.037 -0.074 0.000 0.623 295 A CB -0.349 18.723 19.000 0.121 0.000 0.818 295 A HN 0.385 nan 8.150 nan 0.000 0.443 296 I N -0.595 119.955 120.570 -0.033 0.000 2.179 296 I HA -0.335 3.834 4.170 -0.000 0.000 0.242 296 I C 2.814 178.886 176.117 -0.075 0.000 1.088 296 I CA 1.685 62.974 61.300 -0.019 0.000 1.357 296 I CB -0.488 37.523 38.000 0.017 0.000 1.051 296 I HN 0.433 nan 8.210 nan 0.000 0.409 297 Q N 0.423 120.157 119.800 -0.111 0.000 2.124 297 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 297 Q C 1.748 177.626 176.000 -0.203 0.000 0.977 297 Q CA 1.335 57.064 55.803 -0.123 0.000 0.850 297 Q CB -0.165 28.506 28.738 -0.112 0.000 0.901 297 Q HN 0.482 nan 8.270 nan 0.000 0.429 298 N N -0.631 117.836 118.700 -0.389 0.000 2.512 298 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 298 N C 0.786 176.053 175.510 -0.405 0.000 1.073 298 N CA 1.074 53.745 53.050 -0.632 0.000 0.911 298 N CB 0.393 37.907 38.487 -1.623 0.000 0.964 298 N HN 0.407 nan 8.380 nan 0.000 0.447 299 G N -0.583 108.107 108.800 -0.184 0.000 2.147 299 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.244 299 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.244 299 G C 0.534 175.556 174.900 0.203 0.000 1.005 299 G CA 0.281 45.392 45.100 0.019 0.000 0.713 299 G HN 0.278 nan 8.290 nan 0.000 0.515 300 W N -0.395 120.904 121.300 -0.002 0.000 2.576 300 W HA 0.506 5.166 4.660 -0.000 0.000 0.270 300 W C 1.363 177.876 176.519 -0.010 0.000 1.255 300 W CA 0.229 57.569 57.345 -0.008 0.000 1.314 300 W CB -0.169 29.283 29.460 -0.013 0.000 1.101 300 W HN 0.230 nan 8.180 nan 0.000 0.595 301 L N -0.339 121.008 121.223 0.205 0.000 2.381 301 L HA 0.645 4.985 4.340 -0.000 0.000 0.268 301 L C 0.321 177.233 176.870 0.070 0.000 0.997 301 L CA -1.148 53.760 54.840 0.115 0.000 0.818 301 L CB 1.447 43.568 42.059 0.103 0.000 1.310 301 L HN -0.341 nan 8.230 nan 0.000 0.416 302 A N 1.381 124.229 122.820 0.046 0.000 2.366 302 A HA 0.205 4.525 4.320 -0.000 0.000 0.249 302 A C 0.889 178.477 177.584 0.007 0.000 1.084 302 A CA -0.128 51.925 52.037 0.025 0.000 0.794 302 A CB 0.289 19.299 19.000 0.016 0.000 1.034 302 A HN 0.923 nan 8.150 nan 0.000 0.491 303 E N 0.550 120.746 120.200 -0.007 0.000 2.333 303 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 303 E C 2.018 178.579 176.600 -0.066 0.000 1.007 303 E CA 1.209 57.588 56.400 -0.036 0.000 0.845 303 E CB -0.103 29.583 29.700 -0.022 0.000 0.766 303 E HN 0.874 nan 8.360 nan 0.000 0.507 304 S N 0.659 116.334 115.700 -0.041 0.000 2.440 304 S HA -0.156 4.314 4.470 -0.000 0.000 0.238 304 S C 2.235 176.796 174.600 -0.065 0.000 1.010 304 S CA 1.139 59.309 58.200 -0.049 0.000 0.972 304 S CB -0.778 62.405 63.200 -0.027 0.000 0.774 304 S HN 0.272 nan 8.310 nan 0.000 0.501 305 V N -0.195 119.689 119.914 -0.051 0.000 2.720 305 V HA -0.064 4.056 4.120 -0.000 0.000 0.256 305 V C 2.067 178.070 176.094 -0.151 0.000 1.082 305 V CA 1.381 63.659 62.300 -0.035 0.000 1.101 305 V CB -1.145 30.730 31.823 0.087 0.000 0.693 305 V HN 0.539 nan 8.190 nan 0.000 0.479 306 I N -0.061 120.345 120.570 -0.273 0.000 2.133 306 I HA -0.164 4.006 4.170 -0.000 0.000 0.238 306 I C 2.603 178.546 176.117 -0.290 0.000 1.074 306 I CA 1.851 62.845 61.300 -0.510 0.000 1.342 306 I CB -0.343 37.242 38.000 -0.691 0.000 1.053 306 I HN 0.248 nan 8.210 nan 0.000 0.404 307 L N 0.348 121.466 121.223 -0.176 0.000 2.131 307 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 307 L C 2.560 179.376 176.870 -0.091 0.000 1.092 307 L CA 1.277 56.056 54.840 -0.101 0.000 0.759 307 L CB -0.564 41.456 42.059 -0.064 0.000 0.903 307 L HN 0.358 nan 8.230 nan 0.000 0.435 308 E N 0.300 120.442 120.200 -0.098 0.000 2.077 308 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 308 E C 2.309 178.832 176.600 -0.128 0.000 0.989 308 E CA 1.537 57.884 56.400 -0.089 0.000 0.800 308 E CB 0.096 29.758 29.700 -0.063 0.000 0.746 308 E HN 0.491 nan 8.360 nan 0.000 0.452 309 S N 0.424 116.028 115.700 -0.160 0.000 2.368 309 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 309 S C 2.066 176.494 174.600 -0.287 0.000 1.030 309 S CA 1.058 59.116 58.200 -0.236 0.000 0.999 309 S CB -0.529 62.491 63.200 -0.300 0.000 0.844 309 S HN 0.315 nan 8.310 nan 0.000 0.459 310 L N 0.903 122.072 121.223 -0.090 0.000 2.109 310 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 310 L C 2.974 179.866 176.870 0.036 0.000 1.086 310 L CA 1.424 56.325 54.840 0.102 0.000 0.760 310 L CB -1.206 40.922 42.059 0.115 0.000 0.910 310 L HN 0.342 nan 8.230 nan 0.000 0.437 311 T N 0.167 114.695 114.554 -0.043 0.000 2.833 311 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 311 T C 2.030 176.684 174.700 -0.076 0.000 1.054 311 T CA 1.242 63.318 62.100 -0.040 0.000 1.135 311 T CB -0.175 68.662 68.868 -0.051 0.000 0.869 311 T HN 0.442 nan 8.240 nan 0.000 0.466 312 A N 1.094 123.805 122.820 -0.183 0.000 1.908 312 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 312 A C 1.893 179.368 177.584 -0.182 0.000 1.181 312 A CA 1.407 53.302 52.037 -0.235 0.000 0.627 312 A CB -0.945 17.824 19.000 -0.384 0.000 0.818 312 A HN 0.469 nan 8.150 nan 0.000 0.445 313 F N 0.387 120.332 119.950 -0.008 0.000 2.134 313 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 313 F C 2.326 178.109 175.800 -0.029 0.000 1.097 313 F CA 1.420 59.413 58.000 -0.011 0.000 1.264 313 F CB -0.432 38.565 39.000 -0.005 0.000 1.001 313 F HN 0.118 nan 8.300 nan 0.000 0.479 314 K N 0.119 120.600 120.400 0.136 0.000 2.032 314 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 314 K C 2.321 178.934 176.600 0.022 0.000 1.048 314 K CA 1.445 57.763 56.287 0.051 0.000 0.927 314 K CB -0.414 32.102 32.500 0.027 0.000 0.712 314 K HN 0.194 nan 8.250 nan 0.000 0.441 315 R N 0.754 121.258 120.500 0.007 0.000 2.105 315 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 315 R C 1.972 178.273 176.300 0.003 0.000 1.135 315 R CA 1.435 57.531 56.100 -0.007 0.000 0.967 315 R CB -0.154 30.130 30.300 -0.027 0.000 0.861 315 R HN 0.170 nan 8.270 nan 0.000 0.442 316 A N -0.764 122.069 122.820 0.021 0.000 2.167 316 A HA 0.150 4.470 4.320 -0.000 0.000 0.214 316 A C 1.391 178.998 177.584 0.038 0.000 1.151 316 A CA 1.082 53.141 52.037 0.036 0.000 0.735 316 A CB -0.003 19.038 19.000 0.070 0.000 0.802 316 A HN 0.615 nan 8.150 nan 0.000 0.467 317 G N -2.605 106.210 108.800 0.025 0.000 2.205 317 G HA2 0.207 4.167 3.960 -0.000 0.000 0.180 317 G HA3 0.207 4.167 3.960 -0.000 0.000 0.180 317 G C 0.356 175.235 174.900 -0.036 0.000 1.004 317 G CA -0.001 45.098 45.100 -0.002 0.000 0.670 317 G HN 1.439 nan 8.290 nan 0.000 0.496 318 A N 0.551 123.355 122.820 -0.026 0.000 2.511 318 A HA 0.499 4.818 4.320 -0.000 0.000 0.242 318 A C 1.230 178.688 177.584 -0.211 0.000 1.069 318 A CA 0.973 52.935 52.037 -0.124 0.000 0.763 318 A CB 0.279 19.232 19.000 -0.080 0.000 1.001 318 A HN 0.216 nan 8.150 nan 0.000 0.498 319 D N 1.612 121.758 120.400 -0.425 0.000 2.162 319 D HA 0.116 4.756 4.640 -0.000 0.000 0.203 319 D C 0.970 177.009 176.300 -0.436 0.000 0.967 319 D CA 1.853 55.576 54.000 -0.462 0.000 0.840 319 D CB 0.238 40.666 40.800 -0.620 0.000 0.972 319 D HN 0.710 nan 8.370 nan 0.000 0.482 320 G N -0.260 108.165 108.800 -0.625 0.000 2.692 320 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 320 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 320 G C -1.518 173.343 174.900 -0.065 0.000 1.423 320 G CA -0.640 44.375 45.100 -0.141 0.000 0.843 320 G HN -0.006 nan 8.290 nan 0.000 0.486 321 I N 0.362 120.901 120.570 -0.050 0.000 2.478 321 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 321 I C -0.918 175.065 176.117 -0.224 0.000 1.042 321 I CA -0.675 60.512 61.300 -0.188 0.000 1.067 321 I CB 2.203 40.094 38.000 -0.181 0.000 1.233 321 I HN 0.118 nan 8.210 nan 0.000 0.431 322 L N 5.497 126.503 121.223 -0.362 0.000 2.315 322 L HA 0.473 4.813 4.340 -0.000 0.000 0.283 322 L C 0.390 176.959 176.870 -0.500 0.000 1.089 322 L CA 0.533 55.023 54.840 -0.583 0.000 0.833 322 L CB 0.761 42.170 42.059 -1.083 0.000 1.170 322 L HN 0.609 nan 8.230 nan 0.000 0.442 323 T N 1.601 115.912 114.554 -0.405 0.000 3.032 323 T HA 0.350 4.700 4.350 -0.000 0.000 0.312 323 T C 0.605 175.120 174.700 -0.309 0.000 1.078 323 T CA -0.378 61.592 62.100 -0.216 0.000 1.028 323 T CB 0.479 69.367 68.868 0.033 0.000 1.091 323 T HN 0.378 nan 8.240 nan 0.000 0.457 324 Y N 2.910 123.131 120.300 -0.131 0.000 2.574 324 Y HA 0.164 4.714 4.550 0.000 0.000 0.294 324 Y C 1.290 177.059 175.900 -0.218 0.000 1.142 324 Y CA 0.453 58.343 58.100 -0.350 0.000 1.314 324 Y CB -0.262 37.722 38.460 -0.794 0.000 0.991 324 Y HN 0.642 nan 8.280 nan 0.000 0.555 325 F N -0.944 119.138 119.950 0.219 0.000 2.773 325 F HA 0.195 4.722 4.527 -0.000 0.000 0.304 325 F C 2.078 177.918 175.800 0.066 0.000 1.129 325 F CA -0.076 58.049 58.000 0.209 0.000 1.378 325 F CB -0.731 38.390 39.000 0.202 0.000 1.095 325 F HN 0.023 nan 8.300 nan 0.000 0.565 326 A N 0.232 123.111 122.820 0.098 0.000 1.908 326 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 326 A C 2.416 180.017 177.584 0.028 0.000 1.181 326 A CA 1.892 53.932 52.037 0.005 0.000 0.627 326 A CB -0.523 18.390 19.000 -0.145 0.000 0.818 326 A HN 0.354 nan 8.150 nan 0.000 0.445 327 K N -0.814 119.605 120.400 0.032 0.000 2.062 327 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 327 K C 2.327 179.012 176.600 0.142 0.000 1.051 327 K CA 1.517 57.869 56.287 0.108 0.000 0.941 327 K CB -0.195 32.418 32.500 0.189 0.000 0.719 327 K HN 0.608 nan 8.250 nan 0.000 0.440 328 Q N -0.180 119.731 119.800 0.184 0.000 2.124 328 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 328 Q C 1.803 177.870 176.000 0.112 0.000 0.977 328 Q CA 1.442 57.348 55.803 0.172 0.000 0.850 328 Q CB -0.083 28.807 28.738 0.253 0.000 0.901 328 Q HN 0.428 nan 8.270 nan 0.000 0.429 329 A N 0.504 123.391 122.820 0.113 0.000 1.898 329 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 329 A C 2.257 179.870 177.584 0.049 0.000 1.181 329 A CA 1.425 53.498 52.037 0.059 0.000 0.620 329 A CB -0.914 18.125 19.000 0.065 0.000 0.819 329 A HN 0.519 nan 8.150 nan 0.000 0.442 330 A N -0.058 122.796 122.820 0.058 0.000 1.908 330 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 330 A C 1.921 179.536 177.584 0.052 0.000 1.181 330 A CA 1.800 53.866 52.037 0.049 0.000 0.627 330 A CB -0.600 18.432 19.000 0.054 0.000 0.818 330 A HN 0.636 nan 8.150 nan 0.000 0.445 331 E N -0.543 119.697 120.200 0.066 0.000 2.077 331 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 331 E C 2.364 178.990 176.600 0.044 0.000 0.989 331 E CA 1.497 57.933 56.400 0.060 0.000 0.800 331 E CB -0.187 29.558 29.700 0.074 0.000 0.746 331 E HN 0.736 nan 8.360 nan 0.000 0.452 332 Q N 0.274 120.097 119.800 0.038 0.000 2.046 332 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 332 Q C 2.418 178.430 176.000 0.019 0.000 0.975 332 Q CA 0.909 56.725 55.803 0.023 0.000 0.836 332 Q CB -0.066 28.679 28.738 0.011 0.000 0.896 332 Q HN 0.307 nan 8.270 nan 0.000 0.428 333 L N 0.354 121.589 121.223 0.020 0.000 2.083 333 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 333 L C 2.684 179.566 176.870 0.019 0.000 1.083 333 L CA 1.164 56.014 54.840 0.017 0.000 0.752 333 L CB -0.423 41.647 42.059 0.018 0.000 0.899 333 L HN 0.201 nan 8.230 nan 0.000 0.433 334 R N -0.077 120.437 120.500 0.024 0.000 2.115 334 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 334 R C 1.083 177.396 176.300 0.022 0.000 1.111 334 R CA 0.597 56.711 56.100 0.024 0.000 0.976 334 R CB 0.231 30.549 30.300 0.030 0.000 0.870 334 R HN 0.181 nan 8.270 nan 0.000 0.445 335 R N -0.270 120.243 120.500 0.022 0.000 2.652 335 R HA 0.389 4.729 4.340 -0.000 0.000 0.272 335 R C 0.306 176.615 176.300 0.016 0.000 1.162 335 R CA 0.497 56.608 56.100 0.019 0.000 1.199 335 R CB 0.477 30.789 30.300 0.020 0.000 1.166 335 R HN 0.365 nan 8.270 nan 0.000 0.597 336 G N 0.000 108.809 108.800 0.015 0.000 5.446 336 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 336 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 336 G CA 0.000 nan 45.100 nan 0.000 0.502 336 G HN 0.000 nan 8.290 nan 0.000 0.925