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 3mq6_1_E DATA FIRST_RESID 2 DATA SEQUENCE PFTYSIEATR NLATTERCIQ DIRNXXXXXR STQFQLAQQN MLAYTFGEVI DATA SEQUENCE PGFASAGING MDYRDVIGRP VENAVTEGTH FFRDDFRVDS NAKAKVAGDI DATA SEQUENCE FEIVSSAVMW NCAARWNSLM VGEGWRSQPR YSRPTLSPSP RRQVAVLNLP DATA SEQUENCE RSFDWVSLLV PESQEVIEEF RAGLRKDGLG LPTSTPDLAV VVLPEEFQND DATA SEQUENCE EMWREEIAGL TRPNQILLSG AYQRLQGRVQ PGEISLAVAF KRSLRSDRLY DATA SEQUENCE QPLYEANVMQ LLLEGKLGAP KVEFEVHTLA PEGTNAFVTY EAASLYGLAE DATA SEQUENCE GRSAVHRAIR ELYVPPTAAD LARRFFAFLN ERMELVNG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.351 177.300 0.085 0.000 1.155 2 P CA 0.000 63.118 63.100 0.030 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 F N 0.545 120.493 119.950 -0.004 0.000 2.102 3 F HA -0.005 4.522 4.527 -0.000 0.000 0.298 3 F C 0.797 176.616 175.800 0.032 0.000 1.105 3 F CA 1.577 59.586 58.000 0.014 0.000 1.239 3 F CB -0.125 38.881 39.000 0.011 0.000 0.991 3 F HN 0.226 nan 8.300 nan 0.000 0.474 4 T N 0.791 115.393 114.554 0.081 0.000 2.856 4 T HA 0.075 4.425 4.350 -0.000 0.000 0.292 4 T C -0.981 173.730 174.700 0.019 0.000 0.980 4 T CA -0.221 61.885 62.100 0.010 0.000 1.091 4 T CB 0.470 69.382 68.868 0.074 0.000 0.936 4 T HN 0.116 nan 8.240 nan 0.000 0.503 5 Y N 2.367 122.622 120.300 -0.075 0.000 2.497 5 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 5 Y C 0.571 176.456 175.900 -0.025 0.000 1.199 5 Y CA 0.398 58.465 58.100 -0.054 0.000 1.425 5 Y CB 0.549 38.973 38.460 -0.061 0.000 1.291 5 Y HN 0.565 nan 8.280 nan 0.000 0.562 6 S N 6.777 122.071 115.700 -0.676 0.000 2.779 6 S HA 0.347 4.817 4.470 -0.000 0.000 0.293 6 S C 0.711 175.038 174.600 -0.456 0.000 1.150 6 S CA -0.787 57.194 58.200 -0.365 0.000 1.057 6 S CB 0.109 63.180 63.200 -0.215 0.000 1.021 6 S HN 0.827 nan 8.310 nan 0.000 0.485 7 I N 3.380 123.881 120.570 -0.115 0.000 2.151 7 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 7 I C 2.607 178.688 176.117 -0.059 0.000 1.080 7 I CA 1.600 62.904 61.300 0.005 0.000 1.339 7 I CB -0.221 37.833 38.000 0.091 0.000 1.039 7 I HN 0.738 nan 8.210 nan 0.000 0.409 8 E N 1.149 121.313 120.200 -0.058 0.000 2.038 8 E HA -0.269 4.081 4.350 -0.000 0.000 0.195 8 E C 2.303 178.860 176.600 -0.073 0.000 1.000 8 E CA 1.525 57.895 56.400 -0.049 0.000 0.803 8 E CB -0.088 29.590 29.700 -0.037 0.000 0.750 8 E HN 0.493 nan 8.360 nan 0.000 0.448 9 A N 0.069 122.821 122.820 -0.114 0.000 1.940 9 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 9 A C 2.350 179.863 177.584 -0.119 0.000 1.176 9 A CA 2.069 54.036 52.037 -0.116 0.000 0.631 9 A CB -0.861 18.054 19.000 -0.142 0.000 0.814 9 A HN 0.333 nan 8.150 nan 0.000 0.446 10 T N -1.139 113.313 114.554 -0.169 0.000 2.951 10 T HA -0.079 4.271 4.350 -0.000 0.000 0.268 10 T C 1.991 176.666 174.700 -0.042 0.000 1.073 10 T CA 1.330 63.364 62.100 -0.111 0.000 1.134 10 T CB -0.157 68.641 68.868 -0.118 0.000 0.884 10 T HN 0.572 nan 8.240 nan 0.000 0.479 11 R N 1.232 121.710 120.500 -0.037 0.000 2.115 11 R HA 0.069 4.409 4.340 -0.000 0.000 0.226 11 R C 1.687 177.977 176.300 -0.017 0.000 1.100 11 R CA 1.219 57.310 56.100 -0.015 0.000 0.980 11 R CB -0.146 30.148 30.300 -0.010 0.000 0.875 11 R HN 0.443 nan 8.270 nan 0.000 0.445 12 N N -0.179 118.505 118.700 -0.027 0.000 2.521 12 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 12 N C -0.383 175.115 175.510 -0.020 0.000 1.146 12 N CA -0.208 52.829 53.050 -0.022 0.000 0.893 12 N CB 0.218 38.690 38.487 -0.026 0.000 0.975 12 N HN 0.095 nan 8.380 nan 0.000 0.451 13 L N 1.308 122.518 121.223 -0.021 0.000 2.349 13 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 13 L C 0.686 177.550 176.870 -0.009 0.000 1.115 13 L CA -0.829 54.002 54.840 -0.016 0.000 0.820 13 L CB 0.665 42.714 42.059 -0.017 0.000 1.135 13 L HN 0.031 nan 8.230 nan 0.000 0.445 14 A N 1.821 124.637 122.820 -0.007 0.000 2.492 14 A HA 0.032 4.352 4.320 -0.000 0.000 0.236 14 A C 1.401 178.984 177.584 -0.002 0.000 1.078 14 A CA 0.510 52.545 52.037 -0.004 0.000 0.773 14 A CB 0.256 19.254 19.000 -0.004 0.000 1.023 14 A HN 0.875 nan 8.150 nan 0.000 0.504 15 T N -0.241 114.312 114.554 -0.001 0.000 2.788 15 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 15 T C 1.739 176.440 174.700 0.001 0.000 1.044 15 T CA 2.656 64.756 62.100 0.001 0.000 1.139 15 T CB -0.743 68.125 68.868 0.000 0.000 0.867 15 T HN 1.051 nan 8.240 nan 0.000 0.454 16 T N -0.996 113.559 114.554 0.000 0.000 3.085 16 T HA 0.119 4.469 4.350 -0.000 0.000 0.263 16 T C 1.366 176.067 174.700 0.002 0.000 1.127 16 T CA 0.770 62.870 62.100 0.001 0.000 1.103 16 T CB -0.250 68.618 68.868 0.000 0.000 0.921 16 T HN 0.572 nan 8.240 nan 0.000 0.510 17 E N 0.297 120.497 120.200 0.001 0.000 2.476 17 E HA 0.213 4.563 4.350 -0.000 0.000 0.196 17 E C 0.425 177.027 176.600 0.003 0.000 1.029 17 E CA -0.368 56.033 56.400 0.001 0.000 0.896 17 E CB 0.387 30.085 29.700 -0.002 0.000 1.012 17 E HN 0.428 nan 8.360 nan 0.000 0.475 18 R N -0.009 120.494 120.500 0.006 0.000 2.441 18 R HA 0.166 4.506 4.340 -0.000 0.000 0.284 18 R C 0.696 177.006 176.300 0.016 0.000 1.070 18 R CA -0.453 55.654 56.100 0.011 0.000 1.047 18 R CB 0.794 31.102 30.300 0.013 0.000 1.016 18 R HN 0.183 nan 8.270 nan 0.000 0.477 19 C N 2.365 121.680 119.300 0.025 0.000 2.425 19 C HA -0.002 4.458 4.460 -0.000 0.000 0.277 19 C C 1.090 176.093 174.990 0.021 0.000 1.280 19 C CA 0.301 59.335 59.018 0.027 0.000 1.744 19 C CB -0.325 27.440 27.740 0.043 0.000 1.989 19 C HN 0.514 nan 8.230 nan 0.000 0.491 20 I N 1.694 122.277 120.570 0.022 0.000 2.354 20 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 20 I C -0.473 175.651 176.117 0.010 0.000 0.989 20 I CA 0.142 61.450 61.300 0.014 0.000 1.188 20 I CB 0.734 38.741 38.000 0.013 0.000 1.342 20 I HN 0.271 nan 8.210 nan 0.000 0.457 21 Q N 4.034 123.837 119.800 0.007 0.000 2.347 21 Q HA 0.189 4.529 4.340 -0.000 0.000 0.262 21 Q C -0.593 175.408 176.000 0.001 0.000 0.980 21 Q CA -0.666 55.140 55.803 0.004 0.000 0.867 21 Q CB 2.060 30.800 28.738 0.003 0.000 1.242 21 Q HN 0.439 nan 8.270 nan 0.000 0.453 22 D N 3.504 123.904 120.400 -0.000 0.000 2.346 22 D HA 0.009 4.649 4.640 -0.000 0.000 0.267 22 D C 0.629 176.926 176.300 -0.005 0.000 1.320 22 D CA -0.053 53.945 54.000 -0.003 0.000 0.951 22 D CB 0.129 40.926 40.800 -0.004 0.000 1.079 22 D HN 0.601 nan 8.370 nan 0.000 0.509 23 I N 0.594 121.161 120.570 -0.006 0.000 3.856 23 I HA 0.298 4.468 4.170 -0.000 0.000 0.333 23 I C 0.243 176.353 176.117 -0.010 0.000 1.525 23 I CA -0.761 60.535 61.300 -0.007 0.000 1.173 23 I CB -0.047 37.950 38.000 -0.005 0.000 1.175 23 I HN -0.108 nan 8.210 nan 0.000 0.424 24 R N 2.983 123.475 120.500 -0.013 0.000 2.351 24 R HA 0.142 4.482 4.340 -0.000 0.000 0.318 24 R C 0.469 176.757 176.300 -0.019 0.000 1.055 24 R CA -0.034 56.055 56.100 -0.018 0.000 0.968 24 R CB 0.191 30.479 30.300 -0.021 0.000 0.974 24 R HN 0.516 nan 8.270 nan 0.000 0.439 32 S N -0.957 114.721 115.700 -0.037 0.000 2.614 32 S HA 0.082 4.552 4.470 -0.000 0.000 0.230 32 S C 0.055 174.619 174.600 -0.059 0.000 0.952 32 S CA -0.361 57.811 58.200 -0.046 0.000 0.949 32 S CB 0.032 63.210 63.200 -0.037 0.000 0.786 32 S HN 0.477 nan 8.310 nan 0.000 0.478 33 T N 2.991 117.508 114.554 -0.060 0.000 2.834 33 T HA 0.169 4.519 4.350 -0.000 0.000 0.298 33 T C 0.954 175.579 174.700 -0.125 0.000 0.966 33 T CA -0.190 61.869 62.100 -0.069 0.000 1.141 33 T CB 1.167 70.005 68.868 -0.050 0.000 0.905 33 T HN 0.434 nan 8.240 nan 0.000 0.535 34 Q N 1.296 121.000 119.800 -0.159 0.000 2.226 34 Q HA 0.160 4.500 4.340 -0.000 0.000 0.199 34 Q C -0.332 175.272 176.000 -0.660 0.000 0.945 34 Q CA 0.829 56.397 55.803 -0.391 0.000 0.861 34 Q CB 0.376 28.890 28.738 -0.374 0.000 0.953 34 Q HN 0.607 nan 8.270 nan 0.000 0.490 35 F N 0.789 120.655 119.950 -0.141 0.000 2.518 35 F HA 0.329 4.856 4.527 -0.000 0.000 0.323 35 F C -0.133 175.631 175.800 -0.059 0.000 1.129 35 F CA -0.944 56.983 58.000 -0.122 0.000 0.920 35 F CB 1.805 40.750 39.000 -0.092 0.000 1.160 35 F HN -0.152 nan 8.300 nan 0.000 0.440 36 Q N 3.424 123.292 119.800 0.113 0.000 2.256 36 Q HA 0.478 4.818 4.340 -0.000 0.000 0.254 36 Q C -1.083 174.983 176.000 0.110 0.000 0.916 36 Q CA -0.571 55.277 55.803 0.075 0.000 0.932 36 Q CB 1.103 29.858 28.738 0.028 0.000 1.207 36 Q HN 0.708 nan 8.270 nan 0.000 0.426 37 L N 3.517 124.794 121.223 0.091 0.000 2.342 37 L HA 0.311 4.651 4.340 -0.000 0.000 0.285 37 L C -0.161 176.745 176.870 0.061 0.000 1.095 37 L CA -0.469 54.425 54.840 0.090 0.000 0.843 37 L CB 0.636 42.741 42.059 0.077 0.000 1.201 37 L HN 0.730 nan 8.230 nan 0.000 0.445 38 A N 4.469 127.321 122.820 0.054 0.000 2.798 38 A HA 0.216 4.536 4.320 -0.000 0.000 0.316 38 A C 1.240 178.846 177.584 0.038 0.000 1.506 38 A CA -0.594 51.465 52.037 0.037 0.000 1.162 38 A CB 0.152 19.168 19.000 0.026 0.000 1.138 38 A HN 0.890 nan 8.150 nan 0.000 0.532 39 Q N 1.489 121.313 119.800 0.039 0.000 2.124 39 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 39 Q C 1.355 177.384 176.000 0.049 0.000 0.977 39 Q CA 1.888 57.718 55.803 0.046 0.000 0.850 39 Q CB -0.293 28.470 28.738 0.041 0.000 0.901 39 Q HN 0.820 nan 8.270 nan 0.000 0.429 40 Q N 0.449 120.270 119.800 0.035 0.000 2.046 40 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 40 Q C 1.946 177.974 176.000 0.045 0.000 0.975 40 Q CA 1.298 57.121 55.803 0.032 0.000 0.836 40 Q CB -0.041 28.707 28.738 0.016 0.000 0.896 40 Q HN 0.474 nan 8.270 nan 0.000 0.428 41 N N 0.574 119.299 118.700 0.041 0.000 2.104 41 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 41 N C 1.671 177.230 175.510 0.083 0.000 1.024 41 N CA 1.420 54.501 53.050 0.051 0.000 0.853 41 N CB -0.171 38.332 38.487 0.026 0.000 1.008 41 N HN 0.278 nan 8.380 nan 0.000 0.424 42 M N 0.103 119.746 119.600 0.073 0.000 2.117 42 M HA -0.075 4.405 4.480 -0.000 0.000 0.262 42 M C 1.977 178.363 176.300 0.144 0.000 1.065 42 M CA 1.099 56.455 55.300 0.092 0.000 1.114 42 M CB -0.280 32.362 32.600 0.070 0.000 1.361 42 M HN 0.056 nan 8.290 nan 0.000 0.408 43 L N -0.111 121.201 121.223 0.148 0.000 1.994 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 43 L C 2.882 179.864 176.870 0.187 0.000 1.071 43 L CA 1.363 56.333 54.840 0.217 0.000 0.745 43 L CB -1.000 41.149 42.059 0.151 0.000 0.892 43 L HN 0.305 nan 8.230 nan 0.000 0.431 44 A N -0.903 121.993 122.820 0.127 0.000 1.940 44 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 44 A C 2.200 179.842 177.584 0.096 0.000 1.176 44 A CA 1.838 53.933 52.037 0.096 0.000 0.631 44 A CB -0.861 18.183 19.000 0.073 0.000 0.814 44 A HN 0.521 nan 8.150 nan 0.000 0.446 45 Y N 0.447 120.746 120.300 -0.002 0.000 2.206 45 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 45 Y C 2.642 178.494 175.900 -0.081 0.000 1.123 45 Y CA 2.237 60.318 58.100 -0.032 0.000 1.142 45 Y CB -0.295 38.146 38.460 -0.032 0.000 1.006 45 Y HN 0.271 nan 8.280 nan 0.000 0.518 46 T N -0.215 114.350 114.554 0.018 0.000 2.851 46 T HA -0.050 4.300 4.350 -0.000 0.000 0.262 46 T C 0.601 174.996 174.700 -0.509 0.000 1.043 46 T CA 1.251 63.174 62.100 -0.296 0.000 1.140 46 T CB -0.272 68.365 68.868 -0.386 0.000 0.872 46 T HN 0.205 nan 8.240 nan 0.000 0.446 47 F N 0.647 120.604 119.950 0.013 0.000 2.668 47 F HA 0.434 4.961 4.527 -0.000 0.000 0.301 47 F C 1.957 177.748 175.800 -0.015 0.000 1.106 47 F CA -1.130 56.873 58.000 0.005 0.000 1.289 47 F CB -0.362 38.651 39.000 0.021 0.000 1.006 47 F HN 0.117 nan 8.300 nan 0.000 0.535 48 G N 0.271 109.112 108.800 0.068 0.000 2.475 48 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 48 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 48 G C 1.205 176.123 174.900 0.031 0.000 1.125 48 G CA 0.969 46.087 45.100 0.030 0.000 0.755 48 G HN 0.442 nan 8.290 nan 0.000 0.565 49 E N -1.371 118.850 120.200 0.034 0.000 2.758 49 E HA 0.341 4.691 4.350 -0.000 0.000 0.215 49 E C -1.035 175.617 176.600 0.086 0.000 0.985 49 E CA -0.210 56.213 56.400 0.038 0.000 1.102 49 E CB 1.785 31.486 29.700 0.001 0.000 1.042 49 E HN 0.125 nan 8.360 nan 0.000 0.480 50 V N 2.606 122.615 119.914 0.157 0.000 2.567 50 V HA 0.252 4.372 4.120 -0.000 0.000 0.298 50 V C -1.024 175.238 176.094 0.280 0.000 1.047 50 V CA -0.743 61.694 62.300 0.228 0.000 0.880 50 V CB 1.831 33.806 31.823 0.254 0.000 1.009 50 V HN 0.175 nan 8.190 nan 0.000 0.429 51 I N 6.792 127.485 120.570 0.205 0.000 2.312 51 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 51 I C -2.395 173.883 176.117 0.268 0.000 1.008 51 I CA -2.818 58.579 61.300 0.162 0.000 1.226 51 I CB 1.548 39.600 38.000 0.087 0.000 1.371 51 I HN 0.331 nan 8.210 nan 0.000 0.468 52 P HA 0.228 nan 4.420 nan 0.000 0.268 52 P C 0.943 178.410 177.300 0.278 0.000 1.205 52 P CA 0.628 63.885 63.100 0.261 0.000 0.771 52 P CB 0.807 32.676 31.700 0.281 0.000 0.858 53 G N 1.353 110.279 108.800 0.211 0.000 2.268 53 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 53 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 53 G C 0.360 175.220 174.900 -0.067 0.000 1.010 53 G CA -0.228 44.941 45.100 0.115 0.000 0.618 53 G HN 0.474 nan 8.290 nan 0.000 0.516 54 F N 1.424 121.491 119.950 0.194 0.000 2.815 54 F HA 0.735 5.262 4.527 -0.000 0.000 0.335 54 F C 1.099 176.977 175.800 0.131 0.000 1.179 54 F CA 0.303 58.414 58.000 0.185 0.000 1.204 54 F CB 0.782 39.877 39.000 0.159 0.000 1.050 54 F HN 0.498 nan 8.300 nan 0.000 0.510 55 A N -0.177 122.778 122.820 0.225 0.000 3.822 55 A HA 0.711 5.031 4.320 -0.000 0.000 0.181 55 A C 0.178 177.826 177.584 0.106 0.000 0.902 55 A CA -0.075 52.063 52.037 0.169 0.000 0.825 55 A CB -0.199 18.910 19.000 0.182 0.000 1.447 55 A HN 0.073 nan 8.150 nan 0.000 0.732 56 S N -0.373 115.381 115.700 0.090 0.000 2.572 56 S HA 0.413 4.883 4.470 -0.000 0.000 0.279 56 S C 1.153 175.784 174.600 0.052 0.000 1.341 56 S CA 0.130 58.366 58.200 0.059 0.000 1.043 56 S CB 1.091 64.323 63.200 0.052 0.000 0.887 56 S HN 1.846 nan 8.310 nan 0.000 0.516 57 A N 3.257 126.094 122.820 0.028 0.000 1.986 57 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 57 A C 2.146 179.751 177.584 0.034 0.000 1.171 57 A CA 1.954 54.001 52.037 0.016 0.000 0.640 57 A CB -1.731 17.270 19.000 0.002 0.000 0.811 57 A HN 1.168 nan 8.150 nan 0.000 0.451 58 G N -0.154 108.672 108.800 0.042 0.000 2.404 58 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 58 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 58 G C 1.519 176.462 174.900 0.072 0.000 1.174 58 G CA 1.068 46.198 45.100 0.050 0.000 0.780 58 G HN 0.488 nan 8.290 nan 0.000 0.537 59 I N 1.118 121.742 120.570 0.090 0.000 2.286 59 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 59 I C 2.349 178.551 176.117 0.142 0.000 1.104 59 I CA 0.655 62.033 61.300 0.130 0.000 1.397 59 I CB -0.217 37.878 38.000 0.158 0.000 1.072 59 I HN 0.041 nan 8.210 nan 0.000 0.417 60 N N 1.173 119.941 118.700 0.114 0.000 2.205 60 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 60 N C 1.764 177.326 175.510 0.086 0.000 1.015 60 N CA 1.677 54.787 53.050 0.100 0.000 0.862 60 N CB -0.577 37.948 38.487 0.062 0.000 0.986 60 N HN 0.433 nan 8.380 nan 0.000 0.429 61 G N -0.336 108.509 108.800 0.075 0.000 2.986 61 G HA2 0.102 4.061 3.960 -0.000 0.000 0.213 61 G HA3 0.102 4.061 3.960 -0.000 0.000 0.213 61 G C 0.577 175.527 174.900 0.083 0.000 1.156 61 G CA -0.382 44.758 45.100 0.067 0.000 0.763 61 G HN 0.192 nan 8.290 nan 0.000 0.547 62 M N 1.429 121.090 119.600 0.103 0.000 2.250 62 M HA 0.137 4.617 4.480 -0.000 0.000 0.325 62 M C -0.246 176.140 176.300 0.143 0.000 1.084 62 M CA -0.380 54.989 55.300 0.114 0.000 1.161 62 M CB 0.658 33.335 32.600 0.128 0.000 1.481 62 M HN -0.040 nan 8.290 nan 0.000 0.449 63 D N 2.714 123.189 120.400 0.125 0.000 2.472 63 D HA -0.136 4.504 4.640 -0.000 0.000 0.248 63 D C 0.316 176.741 176.300 0.209 0.000 1.174 63 D CA 0.454 54.537 54.000 0.138 0.000 0.883 63 D CB 0.416 41.271 40.800 0.092 0.000 1.149 63 D HN 0.642 nan 8.370 nan 0.000 0.488 64 Y N 5.329 125.671 120.300 0.069 0.000 2.274 64 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 64 Y C 2.110 178.056 175.900 0.076 0.000 1.145 64 Y CA 1.408 59.562 58.100 0.091 0.000 1.203 64 Y CB 0.065 38.586 38.460 0.100 0.000 0.984 64 Y HN 0.476 nan 8.280 nan 0.000 0.533 65 R N -0.257 120.270 120.500 0.044 0.000 2.105 65 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 65 R C 1.710 177.994 176.300 -0.028 0.000 1.135 65 R CA 1.616 57.681 56.100 -0.058 0.000 0.967 65 R CB -0.275 30.003 30.300 -0.036 0.000 0.861 65 R HN 0.323 nan 8.270 nan 0.000 0.442 66 D N -0.194 120.226 120.400 0.034 0.000 2.162 66 D HA -0.070 4.570 4.640 -0.000 0.000 0.203 66 D C 2.007 178.349 176.300 0.070 0.000 0.967 66 D CA 0.818 54.846 54.000 0.046 0.000 0.840 66 D CB -0.126 40.710 40.800 0.060 0.000 0.972 66 D HN -0.019 nan 8.370 nan 0.000 0.482 67 V N 1.674 121.659 119.914 0.118 0.000 2.255 67 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 67 V C 2.393 178.604 176.094 0.194 0.000 1.051 67 V CA 1.123 63.545 62.300 0.204 0.000 1.018 67 V CB -0.299 31.721 31.823 0.327 0.000 0.641 67 V HN 0.176 nan 8.190 nan 0.000 0.445 68 I N 1.199 121.769 120.570 -0.001 0.000 2.493 68 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 68 I C 2.462 178.606 176.117 0.045 0.000 1.160 68 I CA 1.782 63.072 61.300 -0.017 0.000 1.445 68 I CB -1.832 36.039 38.000 -0.216 0.000 1.086 68 I HN 0.405 nan 8.210 nan 0.000 0.433 69 G N 0.064 108.874 108.800 0.017 0.000 2.650 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.214 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.214 69 G C 1.793 176.715 174.900 0.038 0.000 1.136 69 G CA 0.151 45.264 45.100 0.021 0.000 0.789 69 G HN 0.197 nan 8.290 nan 0.000 0.536 70 R N 1.475 122.004 120.500 0.048 0.000 2.073 70 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 70 R C -0.097 176.199 176.300 -0.008 0.000 1.134 70 R CA 1.234 57.336 56.100 0.003 0.000 0.952 70 R CB -1.298 28.973 30.300 -0.048 0.000 0.850 70 R HN 0.264 nan 8.270 nan 0.000 0.433 71 P HA -0.162 nan 4.420 nan 0.000 0.214 71 P C 1.361 178.684 177.300 0.040 0.000 1.163 71 P CA 1.304 64.420 63.100 0.028 0.000 0.889 71 P CB -0.082 31.678 31.700 0.100 0.000 0.790 72 V N -0.021 119.923 119.914 0.051 0.000 2.332 72 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 72 V C 2.519 178.640 176.094 0.046 0.000 1.055 72 V CA 2.081 64.412 62.300 0.052 0.000 1.038 72 V CB -1.131 30.722 31.823 0.050 0.000 0.651 72 V HN 0.220 nan 8.190 nan 0.000 0.450 73 E N 0.446 120.666 120.200 0.033 0.000 2.023 73 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 73 E C 2.050 178.659 176.600 0.015 0.000 1.003 73 E CA 2.076 58.492 56.400 0.027 0.000 0.809 73 E CB -0.264 29.448 29.700 0.020 0.000 0.755 73 E HN 0.745 nan 8.360 nan 0.000 0.449 74 N N -0.057 118.650 118.700 0.010 0.000 2.036 74 N HA -0.242 4.498 4.740 -0.000 0.000 0.195 74 N C 1.930 177.401 175.510 -0.066 0.000 1.037 74 N CA 1.110 54.157 53.050 -0.005 0.000 0.855 74 N CB -0.262 38.260 38.487 0.058 0.000 1.033 74 N HN 0.230 nan 8.380 nan 0.000 0.423 75 A N 0.704 123.496 122.820 -0.047 0.000 1.972 75 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 75 A C 2.357 179.909 177.584 -0.053 0.000 1.169 75 A CA 1.113 53.116 52.037 -0.057 0.000 0.635 75 A CB -0.538 18.471 19.000 0.014 0.000 0.810 75 A HN 0.132 nan 8.150 nan 0.000 0.446 76 V N -0.689 119.234 119.914 0.015 0.000 2.548 76 V HA -0.169 3.951 4.120 -0.000 0.000 0.249 76 V C 2.682 178.716 176.094 -0.101 0.000 1.055 76 V CA 2.270 64.605 62.300 0.059 0.000 1.065 76 V CB -0.993 30.925 31.823 0.158 0.000 0.681 76 V HN 0.589 nan 8.190 nan 0.000 0.462 77 T N -0.395 114.115 114.554 -0.073 0.000 2.708 77 T HA -0.243 4.107 4.350 -0.000 0.000 0.266 77 T C 1.887 176.512 174.700 -0.125 0.000 1.037 77 T CA 1.948 64.000 62.100 -0.080 0.000 1.146 77 T CB -0.160 68.676 68.868 -0.053 0.000 0.865 77 T HN 0.643 nan 8.240 nan 0.000 0.435 78 E N 0.415 120.528 120.200 -0.145 0.000 2.051 78 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 78 E C 2.496 179.038 176.600 -0.095 0.000 0.991 78 E CA 1.175 57.531 56.400 -0.073 0.000 0.799 78 E CB -0.508 29.128 29.700 -0.106 0.000 0.748 78 E HN 0.497 nan 8.360 nan 0.000 0.449 79 G N 0.001 108.515 108.800 -0.477 0.000 2.440 79 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 79 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 79 G C 1.614 175.996 174.900 -0.864 0.000 1.154 79 G CA 1.423 45.855 45.100 -1.113 0.000 0.767 79 G HN 0.301 nan 8.290 nan 0.000 0.552 80 T N -0.535 113.637 114.554 -0.636 0.000 2.951 80 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 80 T C 1.967 176.569 174.700 -0.163 0.000 1.073 80 T CA 1.425 63.384 62.100 -0.235 0.000 1.134 80 T CB -0.192 68.622 68.868 -0.091 0.000 0.884 80 T HN 0.607 nan 8.240 nan 0.000 0.479 81 H N 0.008 118.913 119.070 -0.275 0.000 2.363 81 H HA 0.100 4.656 4.556 -0.000 0.000 0.301 81 H C 1.537 176.554 175.328 -0.519 0.000 1.074 81 H CA 1.365 57.196 56.048 -0.363 0.000 1.354 81 H CB -0.238 29.273 29.762 -0.417 0.000 1.397 81 H HN 0.356 nan 8.280 nan 0.000 0.516 82 F N -1.325 118.333 119.950 -0.486 0.000 2.473 82 F HA 0.100 4.627 4.527 -0.000 0.000 0.294 82 F C 0.774 175.975 175.800 -1.000 0.000 1.103 82 F CA 0.468 57.936 58.000 -0.886 0.000 1.442 82 F CB 0.333 38.568 39.000 -1.275 0.000 1.097 82 F HN 0.142 nan 8.300 nan 0.000 0.547 83 F N -1.752 118.214 119.950 0.027 0.000 2.798 83 F HA 0.365 4.892 4.527 0.000 0.000 0.328 83 F C 1.201 177.015 175.800 0.023 0.000 1.098 83 F CA -0.816 57.221 58.000 0.062 0.000 1.172 83 F CB -0.430 38.611 39.000 0.068 0.000 1.072 83 F HN -0.350 nan 8.300 nan 0.000 0.555 84 R N 1.386 121.918 120.500 0.053 0.000 3.682 84 R HA -0.313 4.027 4.340 -0.000 0.000 0.519 84 R C 1.169 177.533 176.300 0.107 0.000 0.241 84 R CA 2.197 58.317 56.100 0.033 0.000 1.619 84 R CB -1.173 29.118 30.300 -0.015 0.000 0.923 84 R HN 0.414 nan 8.270 nan 0.000 0.598 85 D N 0.194 120.643 120.400 0.082 0.000 2.371 85 D HA -0.073 4.567 4.640 -0.000 0.000 0.221 85 D C 0.673 177.037 176.300 0.106 0.000 0.986 85 D CA 1.200 55.249 54.000 0.083 0.000 0.899 85 D CB -0.278 40.553 40.800 0.052 0.000 0.902 85 D HN 0.321 nan 8.370 nan 0.000 0.530 86 D N -0.348 120.147 120.400 0.158 0.000 2.289 86 D HA -0.015 4.625 4.640 -0.000 0.000 0.207 86 D C 0.137 176.534 176.300 0.161 0.000 0.966 86 D CA 0.011 54.131 54.000 0.199 0.000 0.868 86 D CB -0.359 40.623 40.800 0.303 0.000 0.943 86 D HN 0.228 nan 8.370 nan 0.000 0.514 87 F N 2.204 122.089 119.950 -0.108 0.000 2.541 87 F HA 0.235 4.762 4.527 0.000 0.000 0.378 87 F C 0.233 175.898 175.800 -0.225 0.000 1.068 87 F CA 0.024 57.758 58.000 -0.443 0.000 1.199 87 F CB 0.212 39.020 39.000 -0.320 0.000 1.091 87 F HN -0.358 nan 8.300 nan 0.000 0.555 88 R N 4.310 124.262 120.500 -0.913 0.000 2.566 88 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 88 R C -1.666 174.275 176.300 -0.599 0.000 1.071 88 R CA -0.956 54.751 56.100 -0.656 0.000 0.915 88 R CB 2.217 32.382 30.300 -0.225 0.000 1.228 88 R HN 0.522 nan 8.270 nan 0.000 0.449 89 V N -1.143 118.465 119.914 -0.509 0.000 2.656 89 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 89 V C -0.191 175.821 176.094 -0.136 0.000 1.051 89 V CA -1.018 61.129 62.300 -0.255 0.000 0.893 89 V CB 1.940 33.639 31.823 -0.207 0.000 0.999 89 V HN 0.703 nan 8.190 nan 0.000 0.426 90 D N 2.862 123.216 120.400 -0.078 0.000 2.414 90 D HA 0.056 4.696 4.640 -0.000 0.000 0.242 90 D C 1.474 177.753 176.300 -0.035 0.000 1.129 90 D CA 0.824 54.795 54.000 -0.049 0.000 0.885 90 D CB 1.992 42.772 40.800 -0.032 0.000 1.198 90 D HN 0.917 nan 8.370 nan 0.000 0.437 91 S N 3.157 118.840 115.700 -0.027 0.000 2.442 91 S HA -0.187 4.283 4.470 -0.000 0.000 0.236 91 S C 1.328 175.924 174.600 -0.007 0.000 1.007 91 S CA 0.610 58.800 58.200 -0.016 0.000 0.965 91 S CB -0.054 63.138 63.200 -0.013 0.000 0.773 91 S HN 0.473 nan 8.310 nan 0.000 0.504 92 N N 2.255 120.950 118.700 -0.007 0.000 2.331 92 N HA 0.184 4.924 4.740 -0.000 0.000 0.180 92 N C 1.761 177.274 175.510 0.004 0.000 1.019 92 N CA 1.164 54.214 53.050 -0.000 0.000 0.881 92 N CB -0.670 37.816 38.487 -0.002 0.000 0.972 92 N HN 0.618 nan 8.380 nan 0.000 0.435 93 A N 0.991 123.811 122.820 0.001 0.000 1.898 93 A HA -0.036 4.284 4.320 -0.000 0.000 0.214 93 A C 2.111 179.705 177.584 0.017 0.000 1.183 93 A CA 1.019 53.061 52.037 0.009 0.000 0.622 93 A CB -0.150 18.853 19.000 0.005 0.000 0.824 93 A HN 0.157 nan 8.150 nan 0.000 0.444 94 K N -0.129 120.279 120.400 0.013 0.000 2.057 94 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 94 K C 2.339 178.951 176.600 0.019 0.000 1.050 94 K CA 0.981 57.280 56.287 0.020 0.000 0.935 94 K CB -0.312 32.197 32.500 0.015 0.000 0.715 94 K HN 0.410 nan 8.250 nan 0.000 0.439 95 A N 2.278 125.106 122.820 0.014 0.000 1.865 95 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 95 A C 2.126 179.726 177.584 0.026 0.000 1.191 95 A CA 1.655 53.701 52.037 0.016 0.000 0.623 95 A CB -0.441 18.566 19.000 0.013 0.000 0.826 95 A HN 0.101 nan 8.150 nan 0.000 0.444 96 K N -0.133 120.283 120.400 0.026 0.000 2.032 96 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 96 K C 1.965 178.587 176.600 0.038 0.000 1.048 96 K CA 1.970 58.277 56.287 0.032 0.000 0.927 96 K CB -0.569 31.947 32.500 0.027 0.000 0.712 96 K HN 0.288 nan 8.250 nan 0.000 0.441 97 V N 1.189 121.125 119.914 0.037 0.000 2.379 97 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 97 V C 2.543 178.667 176.094 0.051 0.000 1.044 97 V CA 1.694 64.020 62.300 0.043 0.000 1.036 97 V CB -0.662 31.189 31.823 0.046 0.000 0.664 97 V HN 0.404 nan 8.190 nan 0.000 0.453 98 A N 0.648 123.496 122.820 0.046 0.000 1.902 98 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 98 A C 2.404 180.032 177.584 0.074 0.000 1.181 98 A CA 2.010 54.076 52.037 0.047 0.000 0.623 98 A CB -1.200 17.811 19.000 0.018 0.000 0.818 98 A HN 0.516 nan 8.150 nan 0.000 0.443 99 G N -0.243 108.603 108.800 0.076 0.000 2.433 99 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.216 99 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.216 99 G C 1.168 176.138 174.900 0.116 0.000 1.186 99 G CA 1.238 46.413 45.100 0.125 0.000 0.779 99 G HN 0.441 nan 8.290 nan 0.000 0.543 100 D N 0.427 120.864 120.400 0.062 0.000 2.149 100 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 100 D C 2.495 178.788 176.300 -0.011 0.000 0.990 100 D CA 0.432 54.443 54.000 0.019 0.000 0.839 100 D CB -0.171 40.639 40.800 0.015 0.000 0.948 100 D HN 0.361 nan 8.370 nan 0.000 0.460 101 I N 0.079 120.667 120.570 0.029 0.000 2.202 101 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 101 I C 2.156 178.265 176.117 -0.014 0.000 1.091 101 I CA 0.531 61.845 61.300 0.023 0.000 1.368 101 I CB -0.153 37.900 38.000 0.087 0.000 1.058 101 I HN -0.067 nan 8.210 nan 0.000 0.410 102 F N 1.936 121.803 119.950 -0.139 0.000 2.091 102 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 102 F C 2.499 178.089 175.800 -0.350 0.000 1.103 102 F CA 2.185 60.063 58.000 -0.203 0.000 1.228 102 F CB -0.586 38.345 39.000 -0.114 0.000 0.984 102 F HN 0.124 nan 8.300 nan 0.000 0.477 103 E N 0.353 120.249 120.200 -0.507 0.000 2.051 103 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 103 E C 2.397 178.573 176.600 -0.707 0.000 0.991 103 E CA 1.872 57.742 56.400 -0.883 0.000 0.799 103 E CB -0.329 29.145 29.700 -0.375 0.000 0.748 103 E HN 0.556 nan 8.360 nan 0.000 0.449 104 I N 0.570 120.914 120.570 -0.376 0.000 2.252 104 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 104 I C 2.491 178.416 176.117 -0.320 0.000 1.102 104 I CA 0.519 61.644 61.300 -0.291 0.000 1.385 104 I CB -0.182 37.715 38.000 -0.173 0.000 1.064 104 I HN 0.037 nan 8.210 nan 0.000 0.414 105 V N 0.304 120.021 119.914 -0.329 0.000 2.261 105 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 105 V C 2.584 178.520 176.094 -0.263 0.000 1.047 105 V CA 2.221 64.315 62.300 -0.344 0.000 1.015 105 V CB -0.567 31.012 31.823 -0.406 0.000 0.642 105 V HN 0.368 nan 8.190 nan 0.000 0.446 106 S N 0.251 115.741 115.700 -0.351 0.000 2.374 106 S HA -0.222 4.248 4.470 -0.000 0.000 0.227 106 S C 2.174 176.596 174.600 -0.295 0.000 1.037 106 S CA 1.864 59.882 58.200 -0.303 0.000 1.024 106 S CB -0.381 62.412 63.200 -0.679 0.000 0.861 106 S HN 0.633 nan 8.310 nan 0.000 0.456 107 S N 1.530 116.965 115.700 -0.441 0.000 2.399 107 S HA -0.021 4.449 4.470 -0.000 0.000 0.231 107 S C 2.148 176.698 174.600 -0.083 0.000 1.022 107 S CA 0.900 58.967 58.200 -0.221 0.000 0.983 107 S CB -0.399 62.666 63.200 -0.225 0.000 0.803 107 S HN 0.620 nan 8.310 nan 0.000 0.480 108 A N 1.063 123.808 122.820 -0.125 0.000 1.929 108 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 108 A C 2.290 179.876 177.584 0.002 0.000 1.176 108 A CA 0.964 52.960 52.037 -0.067 0.000 0.628 108 A CB -0.713 18.191 19.000 -0.159 0.000 0.816 108 A HN 0.330 nan 8.150 nan 0.000 0.444 109 V N 0.084 119.999 119.914 0.002 0.000 2.287 109 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 109 V C 2.631 178.798 176.094 0.122 0.000 1.053 109 V CA 2.426 64.794 62.300 0.114 0.000 1.027 109 V CB -0.753 31.143 31.823 0.122 0.000 0.646 109 V HN 0.586 nan 8.190 nan 0.000 0.447 110 M N -1.292 118.330 119.600 0.037 0.000 2.213 110 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 110 M C 2.132 178.543 176.300 0.186 0.000 1.062 110 M CA 1.954 57.256 55.300 0.004 0.000 1.105 110 M CB -0.414 31.973 32.600 -0.355 0.000 1.385 110 M HN 0.641 nan 8.290 nan 0.000 0.417 111 W N 1.786 123.073 121.300 -0.022 0.000 2.355 111 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 111 W C 1.577 178.087 176.519 -0.015 0.000 1.206 111 W CA 1.673 59.026 57.345 0.013 0.000 1.284 111 W CB -0.602 28.836 29.460 -0.037 0.000 1.145 111 W HN 0.259 nan 8.180 nan 0.000 0.502 112 N N 0.314 119.049 118.700 0.057 0.000 2.188 112 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 112 N C 1.846 177.288 175.510 -0.114 0.000 1.018 112 N CA 1.998 54.853 53.050 -0.324 0.000 0.858 112 N CB -1.143 36.635 38.487 -1.182 0.000 0.989 112 N HN 0.055 nan 8.380 nan 0.000 0.426 113 C N 0.554 119.951 119.300 0.162 0.000 2.413 113 C HA -0.056 4.404 4.460 -0.000 0.000 0.276 113 C C 2.801 178.005 174.990 0.357 0.000 1.236 113 C CA 0.826 60.029 59.018 0.309 0.000 1.735 113 C CB -1.292 26.444 27.740 -0.007 0.000 2.031 113 C HN 0.497 nan 8.230 nan 0.000 0.474 114 A N 0.351 123.308 122.820 0.229 0.000 1.933 114 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 114 A C 2.357 180.033 177.584 0.155 0.000 1.175 114 A CA 2.057 54.195 52.037 0.169 0.000 0.628 114 A CB -0.856 18.178 19.000 0.057 0.000 0.814 114 A HN 0.589 nan 8.150 nan 0.000 0.444 115 A N -0.372 122.450 122.820 0.003 0.000 1.902 115 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 115 A C 2.247 179.899 177.584 0.114 0.000 1.181 115 A CA 1.780 53.816 52.037 -0.001 0.000 0.623 115 A CB -0.450 18.505 19.000 -0.075 0.000 0.818 115 A HN 0.557 nan 8.150 nan 0.000 0.443 116 R N -1.390 119.225 120.500 0.192 0.000 2.066 116 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 116 R C 2.171 178.644 176.300 0.289 0.000 1.131 116 R CA 1.412 57.603 56.100 0.153 0.000 0.955 116 R CB -0.438 29.945 30.300 0.140 0.000 0.851 116 R HN 0.799 nan 8.270 nan 0.000 0.432 117 W N 1.919 123.405 121.300 0.309 0.000 2.318 117 W HA -0.274 4.386 4.660 -0.000 0.000 0.313 117 W C 1.008 177.617 176.519 0.151 0.000 1.221 117 W CA 1.839 59.350 57.345 0.277 0.000 1.266 117 W CB -0.421 29.155 29.460 0.195 0.000 1.150 117 W HN 0.206 nan 8.180 nan 0.000 0.496 118 N N 0.171 119.020 118.700 0.248 0.000 2.171 118 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 118 N C 1.986 177.507 175.510 0.019 0.000 1.021 118 N CA 1.738 54.855 53.050 0.112 0.000 0.854 118 N CB -1.045 37.547 38.487 0.176 0.000 0.994 118 N HN 0.086 nan 8.380 nan 0.000 0.426 119 S N 1.003 116.731 115.700 0.047 0.000 2.365 119 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 119 S C 1.918 176.513 174.600 -0.007 0.000 1.039 119 S CA 0.923 59.136 58.200 0.022 0.000 1.033 119 S CB -0.393 62.819 63.200 0.020 0.000 0.887 119 S HN 0.271 nan 8.310 nan 0.000 0.447 120 L N 1.352 122.571 121.223 -0.006 0.000 2.042 120 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 120 L C 2.316 179.077 176.870 -0.183 0.000 1.076 120 L CA 1.926 56.737 54.840 -0.049 0.000 0.749 120 L CB -0.574 41.491 42.059 0.010 0.000 0.893 120 L HN 0.312 nan 8.230 nan 0.000 0.432 121 M N -0.498 118.931 119.600 -0.286 0.000 2.213 121 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 121 M C 2.041 178.265 176.300 -0.128 0.000 1.062 121 M CA 1.687 56.822 55.300 -0.275 0.000 1.105 121 M CB -1.209 31.216 32.600 -0.291 0.000 1.385 121 M HN 0.414 nan 8.290 nan 0.000 0.417 122 V N -2.599 117.271 119.914 -0.073 0.000 3.577 122 V HA 0.509 4.629 4.120 -0.000 0.000 0.294 122 V C 1.077 177.153 176.094 -0.029 0.000 1.317 122 V CA 0.615 62.895 62.300 -0.032 0.000 1.169 122 V CB -0.772 31.052 31.823 0.003 0.000 1.011 122 V HN 0.638 nan 8.190 nan 0.000 0.426 123 G N 0.594 109.368 108.800 -0.045 0.000 2.131 123 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.223 123 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.223 123 G C 0.220 175.111 174.900 -0.016 0.000 0.990 123 G CA 0.351 45.431 45.100 -0.033 0.000 0.671 123 G HN 0.609 nan 8.290 nan 0.000 0.521 124 E N 0.175 120.370 120.200 -0.009 0.000 2.437 124 E HA 0.421 4.771 4.350 -0.000 0.000 0.189 124 E C 1.672 178.282 176.600 0.017 0.000 1.054 124 E CA 0.360 56.762 56.400 0.003 0.000 0.874 124 E CB 0.224 29.926 29.700 0.004 0.000 1.011 124 E HN 1.441 nan 8.360 nan 0.000 0.474 125 G N 1.765 110.581 108.800 0.026 0.000 2.698 125 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.233 125 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.233 125 G C -1.089 173.907 174.900 0.161 0.000 1.352 125 G CA -0.246 44.897 45.100 0.072 0.000 0.879 125 G HN 0.323 nan 8.290 nan 0.000 0.567 126 W N 2.171 123.433 121.300 -0.062 0.000 2.318 126 W HA 0.621 5.281 4.660 0.000 0.000 0.315 126 W C 0.468 176.975 176.519 -0.019 0.000 1.033 126 W CA -1.068 56.240 57.345 -0.061 0.000 1.275 126 W CB 0.744 30.155 29.460 -0.082 0.000 1.250 126 W HN 0.704 nan 8.180 nan 0.000 0.421 127 R N 2.058 122.243 120.500 -0.525 0.000 2.679 127 R HA -0.026 4.314 4.340 -0.000 0.000 0.268 127 R C 1.345 177.335 176.300 -0.517 0.000 1.044 127 R CA 0.915 56.766 56.100 -0.415 0.000 1.105 127 R CB 0.818 30.926 30.300 -0.321 0.000 0.989 127 R HN 0.559 nan 8.270 nan 0.000 0.447 128 S N 0.467 116.040 115.700 -0.212 0.000 2.578 128 S HA 0.102 4.572 4.470 -0.000 0.000 0.228 128 S C 0.097 174.658 174.600 -0.065 0.000 1.022 128 S CA -0.428 57.709 58.200 -0.106 0.000 0.967 128 S CB 0.703 63.893 63.200 -0.016 0.000 0.914 128 S HN 0.423 nan 8.310 nan 0.000 0.515 129 Q N 2.347 122.115 119.800 -0.053 0.000 2.330 129 Q HA 0.573 4.913 4.340 -0.000 0.000 0.269 129 Q C -2.833 173.188 176.000 0.034 0.000 1.022 129 Q CA -1.888 53.904 55.803 -0.019 0.000 0.796 129 Q CB 1.598 30.337 28.738 0.001 0.000 1.271 129 Q HN 0.217 nan 8.270 nan 0.000 0.450 130 P HA 0.157 nan 4.420 nan 0.000 0.274 130 P C -0.541 176.631 177.300 -0.214 0.000 1.264 130 P CA -0.333 62.695 63.100 -0.119 0.000 0.795 130 P CB 0.662 32.249 31.700 -0.188 0.000 1.064 131 R N 0.599 120.913 120.500 -0.311 0.000 2.216 131 R HA 0.387 4.727 4.340 -0.000 0.000 0.332 131 R C -0.793 175.251 176.300 -0.426 0.000 1.056 131 R CA -0.065 55.898 56.100 -0.229 0.000 0.901 131 R CB 0.037 30.264 30.300 -0.123 0.000 1.039 131 R HN 0.493 nan 8.270 nan 0.000 0.456 132 Y N -0.123 120.277 120.300 0.165 0.000 2.462 132 Y HA 0.202 4.752 4.550 -0.000 0.000 0.346 132 Y C 0.417 176.504 175.900 0.311 0.000 0.976 132 Y CA -0.764 57.479 58.100 0.238 0.000 1.044 132 Y CB 2.128 40.772 38.460 0.307 0.000 1.230 132 Y HN 0.480 nan 8.280 nan 0.000 0.455 133 S N 2.511 118.374 115.700 0.273 0.000 2.560 133 S HA 0.127 4.597 4.470 -0.000 0.000 0.284 133 S C 0.189 174.623 174.600 -0.276 0.000 1.327 133 S CA -0.573 57.655 58.200 0.046 0.000 1.055 133 S CB 0.228 63.430 63.200 0.003 0.000 0.868 133 S HN 0.567 nan 8.310 nan 0.000 0.506 134 R N 2.613 122.749 120.500 -0.606 0.000 2.491 134 R HA 0.199 4.539 4.340 -0.000 0.000 0.283 134 R C -2.614 173.189 176.300 -0.829 0.000 1.072 134 R CA -1.290 53.986 56.100 -1.373 0.000 1.048 134 R CB -0.101 29.632 30.300 -0.946 0.000 0.983 134 R HN 0.287 nan 8.270 nan 0.000 0.450 135 P HA 0.030 nan 4.420 nan 0.000 0.269 135 P C 0.125 177.233 177.300 -0.321 0.000 1.215 135 P CA -0.137 62.717 63.100 -0.409 0.000 0.780 135 P CB 1.000 32.563 31.700 -0.228 0.000 0.898 136 T N -0.905 113.539 114.554 -0.183 0.000 3.051 136 T HA 0.060 4.410 4.350 -0.000 0.000 0.255 136 T C 0.799 175.425 174.700 -0.124 0.000 1.085 136 T CA -0.122 61.888 62.100 -0.149 0.000 1.109 136 T CB -0.406 68.400 68.868 -0.103 0.000 0.921 136 T HN 0.156 nan 8.240 nan 0.000 0.488 137 L N 4.395 125.562 121.223 -0.093 0.000 2.559 137 L HA 0.220 4.560 4.340 -0.000 0.000 0.282 137 L C 0.352 177.148 176.870 -0.124 0.000 1.232 137 L CA -0.332 54.467 54.840 -0.067 0.000 0.885 137 L CB 0.121 42.199 42.059 0.031 0.000 1.131 137 L HN 0.400 nan 8.230 nan 0.000 0.498 138 S N 5.450 121.093 115.700 -0.095 0.000 2.498 138 S HA 0.367 4.837 4.470 -0.000 0.000 0.281 138 S C -2.285 172.235 174.600 -0.133 0.000 1.265 138 S CA -1.164 56.971 58.200 -0.108 0.000 1.071 138 S CB -0.112 63.043 63.200 -0.076 0.000 0.894 138 S HN 0.603 nan 8.310 nan 0.000 0.491 139 P HA 0.341 nan 4.420 nan 0.000 0.268 139 P C -0.439 176.780 177.300 -0.135 0.000 1.205 139 P CA -0.097 62.877 63.100 -0.210 0.000 0.771 139 P CB 0.744 32.325 31.700 -0.197 0.000 0.858 140 S N 2.174 117.796 115.700 -0.129 0.000 2.535 140 S HA 0.469 4.939 4.470 -0.000 0.000 0.272 140 S C -2.407 172.159 174.600 -0.056 0.000 1.149 140 S CA -1.355 56.803 58.200 -0.071 0.000 0.888 140 S CB 1.154 64.328 63.200 -0.043 0.000 1.110 140 S HN 0.067 nan 8.310 nan 0.000 0.463 141 P HA 0.044 nan 4.420 nan 0.000 0.225 141 P C 0.781 178.083 177.300 0.003 0.000 1.148 141 P CA 0.719 63.812 63.100 -0.011 0.000 0.779 141 P CB 0.036 31.736 31.700 -0.000 0.000 0.780 142 R N -0.635 119.865 120.500 -0.001 0.000 2.313 142 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 142 R C 1.341 177.657 176.300 0.027 0.000 0.958 142 R CA 0.378 56.480 56.100 0.002 0.000 1.047 142 R CB -0.095 30.200 30.300 -0.007 0.000 0.955 142 R HN 0.220 nan 8.270 nan 0.000 0.481 143 R N 0.373 120.909 120.500 0.060 0.000 2.507 143 R HA 0.128 4.468 4.340 -0.000 0.000 0.298 143 R C 0.033 176.516 176.300 0.305 0.000 0.999 143 R CA -0.122 56.073 56.100 0.158 0.000 1.082 143 R CB 0.527 30.940 30.300 0.189 0.000 1.246 143 R HN 0.179 nan 8.270 nan 0.000 0.553 144 Q N 0.774 120.679 119.800 0.175 0.000 2.443 144 Q HA 0.282 4.622 4.340 -0.000 0.000 0.232 144 Q C -0.144 175.929 176.000 0.122 0.000 1.026 144 Q CA -0.073 55.855 55.803 0.209 0.000 0.924 144 Q CB 1.454 30.241 28.738 0.082 0.000 1.256 144 Q HN 0.041 nan 8.270 nan 0.000 0.519 145 V N -2.949 117.019 119.914 0.090 0.000 3.049 145 V HA 0.920 5.040 4.120 -0.000 0.000 0.309 145 V C -1.384 174.643 176.094 -0.112 0.000 1.148 145 V CA -1.128 61.150 62.300 -0.038 0.000 0.990 145 V CB 1.763 33.552 31.823 -0.056 0.000 1.039 145 V HN 0.798 nan 8.190 nan 0.000 0.430 146 A N 2.279 124.993 122.820 -0.175 0.000 2.331 146 A HA 0.856 5.176 4.320 -0.000 0.000 0.320 146 A C -0.660 176.923 177.584 -0.001 0.000 1.138 146 A CA -0.732 51.184 52.037 -0.202 0.000 0.790 146 A CB 1.669 20.370 19.000 -0.498 0.000 1.206 146 A HN 1.367 nan 8.150 nan 0.000 0.470 147 V N 3.974 123.942 119.914 0.090 0.000 2.364 147 V HA 0.308 4.428 4.120 -0.000 0.000 0.272 147 V C -0.344 175.928 176.094 0.297 0.000 1.036 147 V CA -0.053 62.347 62.300 0.167 0.000 0.880 147 V CB 0.805 32.744 31.823 0.193 0.000 0.991 147 V HN 0.701 nan 8.190 nan 0.000 0.460 148 L N 4.988 126.314 121.223 0.172 0.000 2.295 148 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 148 L C 0.198 177.098 176.870 0.051 0.000 1.018 148 L CA -0.524 54.419 54.840 0.172 0.000 0.841 148 L CB 1.242 43.378 42.059 0.128 0.000 1.218 148 L HN 0.526 nan 8.230 nan 0.000 0.424 149 N N 4.831 123.565 118.700 0.057 0.000 2.416 149 N HA 0.195 4.935 4.740 -0.000 0.000 0.265 149 N C -0.697 174.724 175.510 -0.147 0.000 1.195 149 N CA 0.047 53.071 53.050 -0.043 0.000 0.943 149 N CB 0.515 38.970 38.487 -0.054 0.000 1.115 149 N HN 0.497 nan 8.380 nan 0.000 0.481 150 L N 5.000 126.069 121.223 -0.257 0.000 2.371 150 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 150 L C -1.681 174.932 176.870 -0.428 0.000 1.124 150 L CA -1.772 52.731 54.840 -0.561 0.000 0.816 150 L CB 0.874 42.620 42.059 -0.522 0.000 1.129 150 L HN 0.421 nan 8.230 nan 0.000 0.448 151 P HA 0.198 nan 4.420 nan 0.000 0.276 151 P C -0.774 176.476 177.300 -0.082 0.000 1.252 151 P CA -0.681 62.256 63.100 -0.271 0.000 0.802 151 P CB 0.541 32.058 31.700 -0.306 0.000 1.035 152 R N 0.473 120.963 120.500 -0.017 0.000 2.640 152 R HA 0.127 4.467 4.340 -0.000 0.000 0.270 152 R C 0.801 177.140 176.300 0.065 0.000 1.024 152 R CA 0.716 56.837 56.100 0.034 0.000 1.085 152 R CB -0.421 29.897 30.300 0.031 0.000 0.963 152 R HN 0.595 nan 8.270 nan 0.000 0.426 153 S N 0.812 116.563 115.700 0.084 0.000 2.765 153 S HA -0.203 4.267 4.470 -0.000 0.000 0.266 153 S C 0.014 174.681 174.600 0.113 0.000 1.302 153 S CA 0.575 58.825 58.200 0.083 0.000 1.274 153 S CB -1.010 62.229 63.200 0.064 0.000 1.559 153 S HN 0.548 nan 8.310 nan 0.000 0.658 154 F N 2.901 122.831 119.950 -0.032 0.000 2.490 154 F HA 0.476 5.003 4.527 0.000 0.000 0.336 154 F C 0.426 176.225 175.800 -0.002 0.000 1.178 154 F CA 0.107 58.081 58.000 -0.045 0.000 1.301 154 F CB 0.600 39.538 39.000 -0.104 0.000 1.175 154 F HN 0.159 nan 8.300 nan 0.000 0.593 155 D N 5.560 125.514 120.400 -0.744 0.000 2.471 155 D HA 0.068 4.708 4.640 -0.000 0.000 0.245 155 D C 0.867 176.663 176.300 -0.840 0.000 1.116 155 D CA -0.580 53.075 54.000 -0.575 0.000 0.853 155 D CB 0.468 40.990 40.800 -0.464 0.000 1.123 155 D HN 0.687 nan 8.370 nan 0.000 0.540 156 W N 3.518 124.681 121.300 -0.228 0.000 2.364 156 W HA -0.149 4.511 4.660 -0.000 0.000 0.281 156 W C 0.571 177.075 176.519 -0.026 0.000 1.219 156 W CA 0.207 57.582 57.345 0.050 0.000 1.220 156 W CB -0.989 28.577 29.460 0.177 0.000 1.127 156 W HN 0.157 nan 8.180 nan 0.000 0.556 157 V N 2.952 122.424 119.914 -0.737 0.000 2.546 157 V HA -0.352 3.768 4.120 -0.000 0.000 0.254 157 V C 2.882 178.852 176.094 -0.208 0.000 1.076 157 V CA 2.724 64.658 62.300 -0.611 0.000 1.087 157 V CB -1.246 30.117 31.823 -0.767 0.000 0.674 157 V HN 0.442 nan 8.190 nan 0.000 0.470 158 S N -0.808 114.746 115.700 -0.243 0.000 2.603 158 S HA 0.028 4.498 4.470 -0.000 0.000 0.229 158 S C 1.672 176.337 174.600 0.109 0.000 0.972 158 S CA 0.775 58.911 58.200 -0.106 0.000 0.935 158 S CB -0.426 62.647 63.200 -0.213 0.000 0.769 158 S HN 0.584 nan 8.310 nan 0.000 0.536 159 L N 0.293 121.649 121.223 0.222 0.000 2.240 159 L HA 0.253 4.593 4.340 -0.000 0.000 0.211 159 L C 0.881 177.862 176.870 0.185 0.000 1.106 159 L CA 0.275 55.289 54.840 0.290 0.000 0.793 159 L CB -0.379 41.897 42.059 0.361 0.000 0.927 159 L HN 0.306 nan 8.230 nan 0.000 0.446 160 L N 0.706 122.019 121.223 0.150 0.000 2.452 160 L HA 0.108 4.448 4.340 -0.000 0.000 0.267 160 L C 0.377 177.286 176.870 0.065 0.000 1.188 160 L CA -0.544 54.361 54.840 0.108 0.000 0.821 160 L CB 0.730 42.850 42.059 0.102 0.000 1.102 160 L HN -0.111 nan 8.230 nan 0.000 0.470 161 V N 0.416 120.358 119.914 0.046 0.000 2.901 161 V HA 0.017 4.137 4.120 -0.000 0.000 0.307 161 V C -1.698 174.408 176.094 0.021 0.000 1.084 161 V CA -0.930 61.386 62.300 0.026 0.000 1.184 161 V CB 0.010 31.839 31.823 0.011 0.000 0.941 161 V HN 0.651 nan 8.190 nan 0.000 0.493 162 P HA -0.138 nan 4.420 nan 0.000 0.216 162 P C 1.336 178.639 177.300 0.006 0.000 1.150 162 P CA 1.771 64.876 63.100 0.009 0.000 0.843 162 P CB 0.146 31.851 31.700 0.010 0.000 0.787 163 E N -0.995 119.209 120.200 0.006 0.000 2.153 163 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 163 E C 2.089 178.692 176.600 0.006 0.000 0.988 163 E CA 1.281 57.684 56.400 0.005 0.000 0.811 163 E CB -1.022 28.680 29.700 0.003 0.000 0.746 163 E HN 0.177 nan 8.360 nan 0.000 0.466 164 S N 0.399 116.105 115.700 0.010 0.000 2.377 164 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 164 S C 1.868 176.472 174.600 0.006 0.000 1.030 164 S CA 0.692 58.900 58.200 0.014 0.000 0.970 164 S CB -0.120 63.098 63.200 0.030 0.000 0.830 164 S HN 0.265 nan 8.310 nan 0.000 0.473 165 Q N 0.860 120.659 119.800 -0.002 0.000 2.096 165 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 165 Q C 2.059 178.048 176.000 -0.019 0.000 0.982 165 Q CA 1.470 57.257 55.803 -0.028 0.000 0.850 165 Q CB -0.231 28.487 28.738 -0.033 0.000 0.901 165 Q HN 0.598 nan 8.270 nan 0.000 0.422 166 E N -0.123 120.073 120.200 -0.006 0.000 2.077 166 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 166 E C 2.092 178.700 176.600 0.013 0.000 0.989 166 E CA 1.250 57.651 56.400 0.001 0.000 0.800 166 E CB -0.011 29.691 29.700 0.003 0.000 0.746 166 E HN 0.101 nan 8.360 nan 0.000 0.452 167 V N 1.293 121.214 119.914 0.012 0.000 2.324 167 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 167 V C 2.179 178.301 176.094 0.045 0.000 1.060 167 V CA 1.692 64.003 62.300 0.018 0.000 1.042 167 V CB -0.357 31.464 31.823 -0.003 0.000 0.650 167 V HN 0.297 nan 8.190 nan 0.000 0.450 168 I N -0.395 120.194 120.570 0.032 0.000 2.353 168 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 168 I C 2.524 178.700 176.117 0.098 0.000 1.119 168 I CA 1.277 62.620 61.300 0.071 0.000 1.417 168 I CB -0.227 37.770 38.000 -0.005 0.000 1.078 168 I HN 0.304 nan 8.210 nan 0.000 0.421 169 E N 1.165 121.385 120.200 0.033 0.000 2.208 169 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 169 E C 1.861 178.479 176.600 0.029 0.000 0.988 169 E CA 1.114 57.522 56.400 0.012 0.000 0.828 169 E CB 0.062 29.752 29.700 -0.017 0.000 0.763 169 E HN 0.418 nan 8.360 nan 0.000 0.478 170 E N -0.688 119.546 120.200 0.057 0.000 2.028 170 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 170 E C 1.722 178.382 176.600 0.100 0.000 0.988 170 E CA 1.044 57.482 56.400 0.063 0.000 0.799 170 E CB -0.332 29.408 29.700 0.065 0.000 0.755 170 E HN 0.272 nan 8.360 nan 0.000 0.447 171 F N 1.967 121.907 119.950 -0.017 0.000 2.120 171 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 171 F C 2.065 177.857 175.800 -0.013 0.000 1.095 171 F CA 1.722 59.715 58.000 -0.012 0.000 1.249 171 F CB 0.010 39.002 39.000 -0.013 0.000 0.995 171 F HN -0.183 nan 8.300 nan 0.000 0.480 172 R N -0.268 120.165 120.500 -0.111 0.000 2.093 172 R HA 0.089 4.429 4.340 -0.000 0.000 0.224 172 R C 2.505 178.711 176.300 -0.155 0.000 1.101 172 R CA 0.867 56.837 56.100 -0.217 0.000 0.979 172 R CB -0.741 29.506 30.300 -0.088 0.000 0.877 172 R HN 0.339 nan 8.270 nan 0.000 0.441 173 A N 1.072 123.842 122.820 -0.083 0.000 1.908 173 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 173 A C 2.310 179.847 177.584 -0.079 0.000 1.181 173 A CA 1.955 53.954 52.037 -0.063 0.000 0.627 173 A CB -1.305 17.676 19.000 -0.032 0.000 0.818 173 A HN 0.460 nan 8.150 nan 0.000 0.445 174 G N -0.054 108.691 108.800 -0.092 0.000 2.511 174 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 174 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 174 G C 1.540 176.360 174.900 -0.134 0.000 1.218 174 G CA 1.087 46.130 45.100 -0.094 0.000 0.788 174 G HN 0.435 nan 8.290 nan 0.000 0.560 175 L N -0.047 121.034 121.223 -0.236 0.000 2.030 175 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 175 L C 3.145 179.936 176.870 -0.132 0.000 1.082 175 L CA 1.886 56.592 54.840 -0.222 0.000 0.785 175 L CB -0.455 41.402 42.059 -0.336 0.000 0.895 175 L HN 0.206 nan 8.230 nan 0.000 0.439 176 R N -0.699 119.730 120.500 -0.118 0.000 2.193 176 R HA -0.137 4.203 4.340 -0.000 0.000 0.229 176 R C 2.456 178.721 176.300 -0.058 0.000 1.110 176 R CA 0.972 57.025 56.100 -0.078 0.000 0.988 176 R CB -0.227 30.033 30.300 -0.068 0.000 0.871 176 R HN 0.129 nan 8.270 nan 0.000 0.458 177 K N 0.481 120.846 120.400 -0.058 0.000 2.228 177 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 177 K C 0.575 177.153 176.600 -0.038 0.000 1.051 177 K CA 1.150 57.412 56.287 -0.042 0.000 0.960 177 K CB -0.025 32.454 32.500 -0.036 0.000 0.743 177 K HN 0.241 nan 8.250 nan 0.000 0.458 178 D N -0.943 119.429 120.400 -0.046 0.000 2.336 178 D HA 0.193 4.832 4.640 -0.000 0.000 0.228 178 D C 1.039 177.318 176.300 -0.035 0.000 1.120 178 D CA 0.728 54.706 54.000 -0.037 0.000 0.839 178 D CB 0.214 40.990 40.800 -0.040 0.000 0.932 178 D HN 0.442 nan 8.370 nan 0.000 0.509 179 G N 0.352 109.130 108.800 -0.037 0.000 2.184 179 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 179 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 179 G C 0.343 175.222 174.900 -0.035 0.000 0.975 179 G CA 0.437 45.518 45.100 -0.032 0.000 0.642 179 G HN 0.367 nan 8.290 nan 0.000 0.536 180 L N -0.728 120.467 121.223 -0.048 0.000 2.492 180 L HA 0.929 5.269 4.340 -0.000 0.000 0.263 180 L C 1.010 177.841 176.870 -0.064 0.000 1.062 180 L CA -0.594 54.216 54.840 -0.049 0.000 0.817 180 L CB 1.425 43.450 42.059 -0.056 0.000 1.441 180 L HN 0.341 nan 8.230 nan 0.000 0.493 181 G N -0.435 108.330 108.800 -0.058 0.000 2.645 181 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 181 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 181 G C -2.188 172.688 174.900 -0.040 0.000 1.415 181 G CA -0.332 44.730 45.100 -0.065 0.000 0.785 181 G HN 0.271 nan 8.290 nan 0.000 0.483 182 L N 1.226 122.433 121.223 -0.027 0.000 2.448 182 L HA 0.448 4.788 4.340 -0.000 0.000 0.257 182 L C -2.400 174.504 176.870 0.057 0.000 1.504 182 L CA -1.285 53.586 54.840 0.051 0.000 0.852 182 L CB 1.204 43.317 42.059 0.089 0.000 1.051 182 L HN 0.269 nan 8.230 nan 0.000 0.518 183 P HA 0.410 nan 4.420 nan 0.000 0.269 183 P C -0.770 176.573 177.300 0.072 0.000 1.215 183 P CA 0.000 63.120 63.100 0.033 0.000 0.780 183 P CB 0.691 32.416 31.700 0.042 0.000 0.898 184 T N -1.987 112.561 114.554 -0.010 0.000 2.863 184 T HA 0.555 4.905 4.350 -0.000 0.000 0.285 184 T C 0.616 175.332 174.700 0.027 0.000 1.009 184 T CA -0.491 61.623 62.100 0.024 0.000 0.989 184 T CB 1.487 70.176 68.868 -0.298 0.000 1.004 184 T HN 0.389 nan 8.240 nan 0.000 0.455 185 S N 2.021 117.838 115.700 0.195 0.000 2.965 185 S HA 0.744 5.214 4.470 -0.000 0.000 0.165 185 S C 0.387 175.199 174.600 0.353 0.000 0.735 185 S CA 0.102 58.418 58.200 0.194 0.000 0.985 185 S CB 0.156 63.475 63.200 0.198 0.000 0.675 185 S HN 1.144 nan 8.310 nan 0.000 0.592 186 T N 1.793 116.601 114.554 0.423 0.000 3.094 186 T HA 0.507 4.857 4.350 -0.000 0.000 0.373 186 T C -3.293 171.576 174.700 0.281 0.000 1.806 186 T CA -0.937 61.435 62.100 0.453 0.000 1.107 186 T CB 1.287 70.415 68.868 0.433 0.000 1.632 186 T HN 0.340 nan 8.240 nan 0.000 0.488 187 P HA 0.465 nan 4.420 nan 0.000 0.279 187 P C 0.298 177.589 177.300 -0.016 0.000 1.276 187 P CA -0.224 62.883 63.100 0.011 0.000 0.801 187 P CB 0.663 32.147 31.700 -0.361 0.000 1.127 188 D N -0.839 119.531 120.400 -0.050 0.000 2.178 188 D HA -0.012 4.628 4.640 -0.000 0.000 0.202 188 D C 0.565 176.832 176.300 -0.056 0.000 0.974 188 D CA 1.372 55.370 54.000 -0.003 0.000 0.841 188 D CB 0.204 41.083 40.800 0.133 0.000 0.953 188 D HN 0.180 nan 8.370 nan 0.000 0.478 189 L N -0.577 120.556 121.223 -0.150 0.000 2.472 189 L HA 0.562 4.902 4.340 -0.000 0.000 0.260 189 L C -1.979 174.745 176.870 -0.243 0.000 0.963 189 L CA -0.639 54.111 54.840 -0.151 0.000 0.829 189 L CB 2.177 44.196 42.059 -0.067 0.000 1.348 189 L HN -0.184 nan 8.230 nan 0.000 0.408 190 A N 4.163 126.886 122.820 -0.162 0.000 2.343 190 A HA 0.742 5.062 4.320 -0.000 0.000 0.308 190 A C -1.309 176.223 177.584 -0.088 0.000 1.092 190 A CA -0.512 51.431 52.037 -0.155 0.000 0.751 190 A CB 1.737 20.691 19.000 -0.077 0.000 1.203 190 A HN 0.415 nan 8.150 nan 0.000 0.452 191 V N 3.434 123.290 119.914 -0.096 0.000 2.383 191 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 191 V C 0.322 176.413 176.094 -0.006 0.000 1.036 191 V CA -0.307 61.987 62.300 -0.010 0.000 0.889 191 V CB 0.837 32.700 31.823 0.066 0.000 0.985 191 V HN 0.998 nan 8.190 nan 0.000 0.459 192 V N 3.386 123.293 119.914 -0.010 0.000 2.864 192 V HA 0.701 4.821 4.120 -0.000 0.000 0.314 192 V C -0.101 175.961 176.094 -0.054 0.000 1.073 192 V CA -0.914 61.372 62.300 -0.024 0.000 0.956 192 V CB 1.932 33.750 31.823 -0.009 0.000 1.023 192 V HN 0.446 nan 8.190 nan 0.000 0.435 193 V N 4.237 124.121 119.914 -0.049 0.000 2.599 193 V HA 0.084 4.203 4.120 -0.000 0.000 0.300 193 V C 0.580 176.609 176.094 -0.108 0.000 1.034 193 V CA 0.002 62.266 62.300 -0.060 0.000 1.115 193 V CB 0.714 32.512 31.823 -0.042 0.000 0.934 193 V HN 0.832 nan 8.190 nan 0.000 0.485 194 L N 9.432 130.569 121.223 -0.144 0.000 2.513 194 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 194 L C -2.042 174.724 176.870 -0.174 0.000 1.187 194 L CA -0.805 53.895 54.840 -0.234 0.000 0.895 194 L CB 0.202 42.096 42.059 -0.276 0.000 1.147 194 L HN 0.460 nan 8.230 nan 0.000 0.483 195 P HA -0.078 nan 4.420 nan 0.000 0.261 195 P C 0.448 177.595 177.300 -0.255 0.000 1.173 195 P CA 0.335 63.262 63.100 -0.288 0.000 0.760 195 P CB 0.447 31.812 31.700 -0.557 0.000 0.783 196 E N 2.641 122.732 120.200 -0.182 0.000 2.147 196 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 196 E C 0.976 177.513 176.600 -0.105 0.000 1.005 196 E CA 1.661 57.995 56.400 -0.111 0.000 0.810 196 E CB 0.066 29.716 29.700 -0.084 0.000 0.736 196 E HN 0.448 nan 8.360 nan 0.000 0.460 197 E N -0.545 119.523 120.200 -0.219 0.000 2.209 197 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 197 E C 1.102 177.771 176.600 0.114 0.000 0.993 197 E CA 0.955 57.270 56.400 -0.142 0.000 0.819 197 E CB -0.116 29.401 29.700 -0.305 0.000 0.745 197 E HN 0.351 nan 8.360 nan 0.000 0.477 198 F N 0.342 120.311 119.950 0.031 0.000 2.678 198 F HA 0.231 4.758 4.527 0.000 0.000 0.305 198 F C 1.216 177.059 175.800 0.072 0.000 1.090 198 F CA -0.255 57.796 58.000 0.085 0.000 1.272 198 F CB -0.305 38.749 39.000 0.090 0.000 1.060 198 F HN -0.018 nan 8.300 nan 0.000 0.576 199 Q N -0.040 119.862 119.800 0.172 0.000 2.541 199 Q HA -0.066 4.274 4.340 -0.000 0.000 0.215 199 Q C 0.746 176.820 176.000 0.123 0.000 0.977 199 Q CA 0.771 56.637 55.803 0.105 0.000 0.934 199 Q CB -0.396 28.365 28.738 0.038 0.000 0.988 199 Q HN 0.542 nan 8.270 nan 0.000 0.521 200 N N 0.198 118.990 118.700 0.154 0.000 2.187 200 N HA 0.025 4.765 4.740 -0.000 0.000 0.212 200 N C -0.970 174.628 175.510 0.148 0.000 1.152 200 N CA -0.291 52.834 53.050 0.125 0.000 0.872 200 N CB 0.759 39.301 38.487 0.092 0.000 1.025 200 N HN 0.065 nan 8.380 nan 0.000 0.514 201 D N 1.152 121.688 120.400 0.227 0.000 2.308 201 D HA -0.012 4.628 4.640 -0.000 0.000 0.251 201 D C 0.923 177.328 176.300 0.175 0.000 1.127 201 D CA 0.131 54.251 54.000 0.201 0.000 0.876 201 D CB 1.565 42.520 40.800 0.258 0.000 1.176 201 D HN 0.170 nan 8.370 nan 0.000 0.446 202 E N 2.542 122.777 120.200 0.058 0.000 2.152 202 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 202 E C 1.903 178.482 176.600 -0.036 0.000 0.983 202 E CA 0.693 57.108 56.400 0.025 0.000 0.818 202 E CB 0.039 29.740 29.700 0.002 0.000 0.758 202 E HN 0.608 nan 8.360 nan 0.000 0.467 203 M N -1.177 118.322 119.600 -0.169 0.000 2.195 203 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 203 M C 1.283 177.385 176.300 -0.331 0.000 1.066 203 M CA 1.618 56.734 55.300 -0.306 0.000 1.089 203 M CB -0.803 31.488 32.600 -0.514 0.000 1.377 203 M HN 0.054 nan 8.290 nan 0.000 0.411 204 W N 0.863 122.140 121.300 -0.037 0.000 2.825 204 W HA 0.095 4.755 4.660 0.000 0.000 0.243 204 W C 1.738 178.182 176.519 -0.124 0.000 1.293 204 W CA 0.029 57.297 57.345 -0.130 0.000 1.403 204 W CB -0.117 29.295 29.460 -0.079 0.000 1.134 204 W HN 0.175 nan 8.180 nan 0.000 0.666 205 R N 0.086 120.638 120.500 0.086 0.000 2.362 205 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 205 R C -0.084 176.229 176.300 0.022 0.000 0.905 205 R CA 0.185 56.320 56.100 0.059 0.000 1.067 205 R CB 0.163 30.501 30.300 0.064 0.000 1.078 205 R HN 0.101 nan 8.270 nan 0.000 0.516 206 E N 1.124 121.330 120.200 0.011 0.000 2.156 206 E HA 0.121 4.470 4.350 -0.000 0.000 0.279 206 E C -0.770 175.880 176.600 0.083 0.000 0.965 206 E CA -0.308 56.114 56.400 0.037 0.000 0.789 206 E CB 1.499 31.221 29.700 0.037 0.000 1.098 206 E HN 0.140 nan 8.360 nan 0.000 0.397 207 E N 2.728 122.960 120.200 0.054 0.000 2.343 207 E HA 0.252 4.602 4.350 -0.000 0.000 0.269 207 E C 0.084 176.726 176.600 0.070 0.000 1.047 207 E CA -0.426 56.003 56.400 0.048 0.000 0.874 207 E CB 1.052 30.725 29.700 -0.044 0.000 1.033 207 E HN 0.444 nan 8.360 nan 0.000 0.409 208 I N -1.240 119.372 120.570 0.071 0.000 2.440 208 I HA 0.399 4.569 4.170 -0.000 0.000 0.294 208 I C 0.842 176.954 176.117 -0.008 0.000 0.995 208 I CA -0.652 60.654 61.300 0.010 0.000 1.306 208 I CB 1.592 39.553 38.000 -0.066 0.000 1.407 208 I HN 0.513 nan 8.210 nan 0.000 0.501 209 A N 4.253 127.075 122.820 0.003 0.000 2.119 209 A HA 0.486 4.806 4.320 -0.000 0.000 0.217 209 A C 1.112 178.716 177.584 0.034 0.000 1.153 209 A CA 1.003 53.055 52.037 0.024 0.000 0.692 209 A CB -0.733 18.280 19.000 0.021 0.000 0.799 209 A HN 1.266 nan 8.150 nan 0.000 0.458 210 G N -2.484 106.322 108.800 0.010 0.000 2.316 210 G HA2 0.376 4.336 3.960 -0.000 0.000 0.296 210 G HA3 0.376 4.336 3.960 -0.000 0.000 0.296 210 G C -0.726 174.174 174.900 -0.001 0.000 1.399 210 G CA -0.882 44.239 45.100 0.035 0.000 0.833 210 G HN 0.223 nan 8.290 nan 0.000 0.565 211 L N 2.340 123.585 121.223 0.037 0.000 2.873 211 L HA 0.228 4.568 4.340 -0.000 0.000 0.236 211 L C 1.692 178.571 176.870 0.015 0.000 1.375 211 L CA -0.079 54.762 54.840 0.002 0.000 1.239 211 L CB -0.967 41.107 42.059 0.024 0.000 1.603 211 L HN 0.758 nan 8.230 nan 0.000 0.430 212 T N -3.901 110.650 114.554 -0.005 0.000 2.791 212 T HA -0.012 4.338 4.350 -0.000 0.000 0.323 212 T C 1.550 176.233 174.700 -0.029 0.000 1.082 212 T CA -0.491 61.603 62.100 -0.010 0.000 1.084 212 T CB 1.185 70.040 68.868 -0.021 0.000 0.992 212 T HN 0.203 nan 8.240 nan 0.000 0.547 213 R N 1.662 122.149 120.500 -0.021 0.000 2.083 213 R HA -0.004 4.336 4.340 -0.000 0.000 0.237 213 R C -0.474 175.793 176.300 -0.056 0.000 1.137 213 R CA 1.152 57.234 56.100 -0.031 0.000 0.951 213 R CB -2.206 28.084 30.300 -0.018 0.000 0.851 213 R HN 0.592 nan 8.270 nan 0.000 0.434 214 P HA -0.059 nan 4.420 nan 0.000 0.216 214 P C 0.692 177.923 177.300 -0.114 0.000 1.150 214 P CA 1.203 64.258 63.100 -0.075 0.000 0.837 214 P CB -0.071 31.591 31.700 -0.063 0.000 0.786 215 N N -0.881 117.746 118.700 -0.122 0.000 2.270 215 N HA -0.101 4.639 4.740 -0.000 0.000 0.181 215 N C 1.733 177.102 175.510 -0.235 0.000 1.016 215 N CA 0.937 53.873 53.050 -0.190 0.000 0.870 215 N CB -0.538 37.848 38.487 -0.169 0.000 0.979 215 N HN 0.328 nan 8.380 nan 0.000 0.431 216 Q N 0.277 119.980 119.800 -0.161 0.000 2.084 216 Q HA -0.006 4.334 4.340 -0.000 0.000 0.202 216 Q C 1.970 177.874 176.000 -0.160 0.000 0.978 216 Q CA 0.910 56.620 55.803 -0.153 0.000 0.844 216 Q CB -0.025 28.660 28.738 -0.087 0.000 0.898 216 Q HN 0.405 nan 8.270 nan 0.000 0.426 217 I N 0.309 120.799 120.570 -0.133 0.000 2.252 217 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 217 I C 2.257 178.280 176.117 -0.157 0.000 1.102 217 I CA 0.407 61.640 61.300 -0.112 0.000 1.385 217 I CB -0.221 37.730 38.000 -0.083 0.000 1.064 217 I HN 0.224 nan 8.210 nan 0.000 0.414 218 L N 0.810 121.902 121.223 -0.219 0.000 1.990 218 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 218 L C 2.237 178.868 176.870 -0.399 0.000 1.072 218 L CA 2.118 56.782 54.840 -0.293 0.000 0.755 218 L CB -0.674 41.171 42.059 -0.357 0.000 0.889 218 L HN 0.075 nan 8.230 nan 0.000 0.432 219 L N -0.336 120.564 121.223 -0.538 0.000 2.027 219 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 219 L C 2.782 179.533 176.870 -0.198 0.000 1.074 219 L CA 1.983 56.479 54.840 -0.573 0.000 0.745 219 L CB -1.285 40.424 42.059 -0.583 0.000 0.898 219 L HN 0.602 nan 8.230 nan 0.000 0.433 220 S N -1.649 113.972 115.700 -0.132 0.000 2.522 220 S HA 0.028 4.498 4.470 -0.000 0.000 0.227 220 S C 1.789 176.469 174.600 0.133 0.000 0.986 220 S CA 0.589 58.785 58.200 -0.007 0.000 0.929 220 S CB -0.424 62.762 63.200 -0.024 0.000 0.769 220 S HN 0.358 nan 8.310 nan 0.000 0.529 221 G N 0.208 109.025 108.800 0.030 0.000 2.921 221 G HA2 0.480 4.440 3.960 -0.000 0.000 0.213 221 G HA3 0.480 4.440 3.960 -0.000 0.000 0.213 221 G C 1.371 176.193 174.900 -0.129 0.000 1.143 221 G CA 0.252 45.324 45.100 -0.047 0.000 0.764 221 G HN 0.611 nan 8.290 nan 0.000 0.542 222 A N 1.174 124.018 122.820 0.041 0.000 1.978 222 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 222 A C 2.125 179.831 177.584 0.204 0.000 1.170 222 A CA 1.741 53.892 52.037 0.190 0.000 0.636 222 A CB -0.765 18.520 19.000 0.475 0.000 0.810 222 A HN 0.774 nan 8.150 nan 0.000 0.448 223 Y N -0.289 120.089 120.300 0.130 0.000 2.256 223 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 223 Y C 2.046 178.036 175.900 0.151 0.000 1.155 223 Y CA 1.574 59.726 58.100 0.087 0.000 1.203 223 Y CB -0.890 37.492 38.460 -0.130 0.000 0.980 223 Y HN 0.388 nan 8.280 nan 0.000 0.530 224 Q N 0.678 119.994 119.800 -0.806 0.000 2.181 224 Q HA -0.163 4.177 4.340 -0.000 0.000 0.205 224 Q C 2.196 178.164 176.000 -0.053 0.000 0.980 224 Q CA 1.881 57.416 55.803 -0.447 0.000 0.862 224 Q CB -0.193 28.253 28.738 -0.487 0.000 0.905 224 Q HN 0.626 nan 8.270 nan 0.000 0.429 225 R N -0.175 120.349 120.500 0.040 0.000 2.115 225 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 225 R C 1.545 178.038 176.300 0.321 0.000 1.111 225 R CA 0.851 57.058 56.100 0.178 0.000 0.976 225 R CB -0.014 30.428 30.300 0.238 0.000 0.870 225 R HN 0.147 nan 8.270 nan 0.000 0.445 226 L N 0.423 121.821 121.223 0.291 0.000 2.590 226 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 226 L C 0.496 177.502 176.870 0.227 0.000 1.099 226 L CA 0.338 55.345 54.840 0.280 0.000 0.872 226 L CB -0.031 42.160 42.059 0.220 0.000 1.088 226 L HN 0.022 nan 8.230 nan 0.000 0.479 227 Q N 0.440 120.385 119.800 0.243 0.000 2.310 227 Q HA 0.198 4.538 4.340 -0.000 0.000 0.315 227 Q C 1.244 177.342 176.000 0.163 0.000 1.081 227 Q CA 1.102 57.050 55.803 0.242 0.000 0.981 227 Q CB 0.125 29.017 28.738 0.258 0.000 1.184 227 Q HN 0.410 nan 8.270 nan 0.000 0.389 228 G N 2.698 111.578 108.800 0.133 0.000 2.153 228 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.252 228 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.252 228 G C 0.489 175.424 174.900 0.058 0.000 0.994 228 G CA 0.571 45.721 45.100 0.083 0.000 0.698 228 G HN 0.712 nan 8.290 nan 0.000 0.521 229 R N -1.490 119.047 120.500 0.060 0.000 2.544 229 R HA 0.295 4.635 4.340 -0.000 0.000 0.303 229 R C 0.377 176.670 176.300 -0.012 0.000 0.939 229 R CA 0.016 56.116 56.100 -0.000 0.000 1.102 229 R CB 1.263 31.542 30.300 -0.035 0.000 1.440 229 R HN 0.272 nan 8.270 nan 0.000 0.532 230 V N 2.736 122.671 119.914 0.035 0.000 2.465 230 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 230 V C 0.304 176.416 176.094 0.031 0.000 1.045 230 V CA -0.501 61.817 62.300 0.030 0.000 0.938 230 V CB 1.605 33.471 31.823 0.072 0.000 0.986 230 V HN 0.096 nan 8.190 nan 0.000 0.467 231 Q N 5.242 125.047 119.800 0.008 0.000 2.299 231 Q HA 0.240 4.580 4.340 -0.000 0.000 0.246 231 Q C -1.581 174.435 176.000 0.026 0.000 0.935 231 Q CA -1.833 53.977 55.803 0.012 0.000 0.887 231 Q CB 1.165 29.899 28.738 -0.007 0.000 1.223 231 Q HN 0.382 nan 8.270 nan 0.000 0.439 232 P HA -0.168 nan 4.420 nan 0.000 0.216 232 P C 0.860 178.169 177.300 0.015 0.000 1.154 232 P CA 1.691 64.817 63.100 0.045 0.000 0.865 232 P CB 0.155 31.877 31.700 0.035 0.000 0.789 233 G N -0.962 107.838 108.800 0.000 0.000 3.088 233 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 233 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 233 G C 0.971 175.860 174.900 -0.018 0.000 1.173 233 G CA -0.027 45.065 45.100 -0.014 0.000 0.779 233 G HN 0.294 nan 8.290 nan 0.000 0.540 234 E N -0.228 119.964 120.200 -0.012 0.000 2.474 234 E HA 0.182 4.532 4.350 -0.000 0.000 0.195 234 E C 0.229 176.820 176.600 -0.016 0.000 1.039 234 E CA -0.332 56.057 56.400 -0.018 0.000 0.881 234 E CB 0.515 30.202 29.700 -0.021 0.000 0.970 234 E HN 0.379 nan 8.360 nan 0.000 0.486 235 I N 2.004 122.564 120.570 -0.017 0.000 2.389 235 I HA -0.028 4.141 4.170 -0.000 0.000 0.295 235 I C 0.908 177.002 176.117 -0.038 0.000 1.117 235 I CA 0.052 61.331 61.300 -0.036 0.000 1.317 235 I CB 0.950 38.908 38.000 -0.071 0.000 1.431 235 I HN 0.015 nan 8.210 nan 0.000 0.521 236 S N 5.993 121.687 115.700 -0.011 0.000 2.458 236 S HA 0.163 4.633 4.470 -0.000 0.000 0.223 236 S C 0.135 174.806 174.600 0.118 0.000 1.019 236 S CA 0.206 58.437 58.200 0.052 0.000 0.937 236 S CB 0.163 63.408 63.200 0.075 0.000 0.788 236 S HN 0.502 nan 8.310 nan 0.000 0.511 237 L N 0.214 121.426 121.223 -0.017 0.000 2.592 237 L HA 0.679 5.019 4.340 -0.000 0.000 0.258 237 L C -1.853 174.820 176.870 -0.328 0.000 0.926 237 L CA -0.440 54.299 54.840 -0.168 0.000 0.885 237 L CB 1.237 43.136 42.059 -0.267 0.000 1.380 237 L HN -0.029 nan 8.230 nan 0.000 0.415 238 A N 4.000 126.514 122.820 -0.510 0.000 2.342 238 A HA 0.908 5.228 4.320 -0.000 0.000 0.323 238 A C -1.441 175.546 177.584 -0.995 0.000 1.125 238 A CA -0.542 51.013 52.037 -0.804 0.000 0.785 238 A CB 1.712 20.029 19.000 -1.138 0.000 1.221 238 A HN 0.614 nan 8.150 nan 0.000 0.463 239 V N 0.861 120.244 119.914 -0.886 0.000 2.735 239 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 239 V C 0.229 175.848 176.094 -0.792 0.000 1.061 239 V CA -0.416 61.337 62.300 -0.912 0.000 0.913 239 V CB 1.712 32.880 31.823 -1.092 0.000 1.005 239 V HN 1.297 nan 8.190 nan 0.000 0.428 240 A N 3.825 126.280 122.820 -0.608 0.000 2.318 240 A HA 0.904 5.224 4.320 -0.000 0.000 0.317 240 A C -1.147 176.154 177.584 -0.473 0.000 1.159 240 A CA -0.332 51.510 52.037 -0.324 0.000 0.799 240 A CB 0.594 19.628 19.000 0.058 0.000 1.194 240 A HN 0.602 nan 8.150 nan 0.000 0.479 241 F N 1.399 121.303 119.950 -0.076 0.000 2.421 241 F HA 0.555 5.082 4.527 -0.000 0.000 0.337 241 F C 0.588 176.514 175.800 0.210 0.000 1.105 241 F CA -0.081 57.931 58.000 0.020 0.000 1.049 241 F CB 2.046 40.877 39.000 -0.283 0.000 1.139 241 F HN 0.418 nan 8.300 nan 0.000 0.479 242 K N 2.870 123.587 120.400 0.528 0.000 2.601 242 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 242 K C 0.531 177.281 176.600 0.249 0.000 0.966 242 K CA -0.781 55.708 56.287 0.335 0.000 0.827 242 K CB 2.537 35.151 32.500 0.191 0.000 1.178 242 K HN 0.595 nan 8.250 nan 0.000 0.437 243 R N 1.002 121.561 120.500 0.098 0.000 2.073 243 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 243 R C 0.686 176.835 176.300 -0.253 0.000 1.134 243 R CA 1.682 57.560 56.100 -0.369 0.000 0.952 243 R CB 0.220 30.347 30.300 -0.288 0.000 0.850 243 R HN 0.693 nan 8.270 nan 0.000 0.433 244 S N -1.064 114.579 115.700 -0.095 0.000 2.671 244 S HA 0.571 5.041 4.470 -0.000 0.000 0.299 244 S C -0.457 174.135 174.600 -0.014 0.000 1.116 244 S CA -1.093 57.070 58.200 -0.061 0.000 0.912 244 S CB 2.023 65.191 63.200 -0.053 0.000 1.130 244 S HN 0.086 nan 8.310 nan 0.000 0.501 245 L N 0.812 122.023 121.223 -0.019 0.000 2.333 245 L HA 0.732 5.072 4.340 -0.000 0.000 0.269 245 L C -0.052 176.808 176.870 -0.016 0.000 1.010 245 L CA -1.034 53.797 54.840 -0.015 0.000 0.818 245 L CB 1.655 43.687 42.059 -0.045 0.000 1.306 245 L HN 0.587 nan 8.230 nan 0.000 0.430 246 R N -0.173 120.319 120.500 -0.012 0.000 2.771 246 R HA 0.263 4.603 4.340 -0.000 0.000 0.274 246 R C 0.708 177.000 176.300 -0.013 0.000 0.987 246 R CA -0.359 55.738 56.100 -0.006 0.000 0.908 246 R CB 1.985 32.292 30.300 0.010 0.000 1.213 246 R HN 0.788 nan 8.270 nan 0.000 0.468 247 S N 0.040 115.737 115.700 -0.005 0.000 2.400 247 S HA -0.186 4.283 4.470 -0.000 0.000 0.232 247 S C 1.081 175.730 174.600 0.082 0.000 1.025 247 S CA 1.758 59.960 58.200 0.003 0.000 0.993 247 S CB -0.177 63.037 63.200 0.023 0.000 0.808 247 S HN 0.716 nan 8.310 nan 0.000 0.478 248 D N 1.252 121.706 120.400 0.091 0.000 2.277 248 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 248 D C 1.560 177.957 176.300 0.162 0.000 0.962 248 D CA 0.380 54.470 54.000 0.150 0.000 0.865 248 D CB -0.433 40.416 40.800 0.081 0.000 0.939 248 D HN 0.432 nan 8.370 nan 0.000 0.510 249 R N 0.241 120.790 120.500 0.081 0.000 2.391 249 R HA 0.295 4.635 4.340 -0.000 0.000 0.249 249 R C 1.587 177.913 176.300 0.044 0.000 0.957 249 R CA -0.162 55.982 56.100 0.074 0.000 1.093 249 R CB 0.232 30.566 30.300 0.056 0.000 1.156 249 R HN 0.243 nan 8.270 nan 0.000 0.526 250 L N -1.126 120.063 121.223 -0.058 0.000 2.416 250 L HA 0.039 4.379 4.340 -0.000 0.000 0.216 250 L C 1.149 177.891 176.870 -0.213 0.000 1.098 250 L CA 0.743 55.438 54.840 -0.242 0.000 0.840 250 L CB -0.062 41.572 42.059 -0.710 0.000 0.981 250 L HN 0.180 nan 8.230 nan 0.000 0.462 251 Y N -0.600 119.747 120.300 0.078 0.000 2.475 251 Y HA -0.073 4.477 4.550 -0.000 0.000 0.289 251 Y C 2.768 178.741 175.900 0.122 0.000 1.121 251 Y CA 0.430 58.586 58.100 0.094 0.000 1.257 251 Y CB -0.072 38.417 38.460 0.048 0.000 1.026 251 Y HN 0.132 nan 8.280 nan 0.000 0.555 252 Q N 1.085 121.013 119.800 0.213 0.000 2.084 252 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 252 Q C -0.927 175.160 176.000 0.146 0.000 0.978 252 Q CA 1.711 57.630 55.803 0.193 0.000 0.844 252 Q CB -1.168 27.666 28.738 0.160 0.000 0.898 252 Q HN 0.301 nan 8.270 nan 0.000 0.426 253 P HA -0.112 nan 4.420 nan 0.000 0.217 253 P C 1.543 178.636 177.300 -0.344 0.000 1.151 253 P CA 0.695 63.726 63.100 -0.115 0.000 0.828 253 P CB -0.210 31.440 31.700 -0.084 0.000 0.788 254 L N -1.209 119.958 121.223 -0.093 0.000 2.017 254 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 254 L C 2.350 179.202 176.870 -0.030 0.000 1.073 254 L CA 1.861 56.666 54.840 -0.058 0.000 0.745 254 L CB -1.725 40.419 42.059 0.142 0.000 0.894 254 L HN -0.090 nan 8.230 nan 0.000 0.432 255 Y N 0.302 120.609 120.300 0.011 0.000 2.181 255 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 255 Y C 2.629 178.532 175.900 0.004 0.000 1.146 255 Y CA 2.151 60.273 58.100 0.036 0.000 1.164 255 Y CB -0.102 38.408 38.460 0.084 0.000 0.982 255 Y HN 0.389 nan 8.280 nan 0.000 0.515 256 E N 0.194 120.392 120.200 -0.004 0.000 2.106 256 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 256 E C 2.234 178.741 176.600 -0.155 0.000 0.984 256 E CA 1.263 57.661 56.400 -0.004 0.000 0.806 256 E CB -0.504 29.304 29.700 0.179 0.000 0.750 256 E HN 0.494 nan 8.360 nan 0.000 0.458 257 A N 0.878 123.421 122.820 -0.463 0.000 1.883 257 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 257 A C 2.093 179.539 177.584 -0.229 0.000 1.186 257 A CA 1.733 53.463 52.037 -0.511 0.000 0.624 257 A CB -0.737 17.713 19.000 -0.916 0.000 0.822 257 A HN 0.272 nan 8.150 nan 0.000 0.444 258 N N 0.063 118.619 118.700 -0.241 0.000 2.084 258 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 258 N C 1.803 177.206 175.510 -0.179 0.000 1.030 258 N CA 1.758 54.704 53.050 -0.172 0.000 0.849 258 N CB -0.350 38.030 38.487 -0.179 0.000 1.012 258 N HN 0.269 nan 8.380 nan 0.000 0.423 259 V N 2.076 121.818 119.914 -0.288 0.000 2.343 259 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 259 V C 2.447 178.567 176.094 0.043 0.000 1.051 259 V CA 1.335 63.556 62.300 -0.131 0.000 1.036 259 V CB -0.406 31.360 31.823 -0.096 0.000 0.654 259 V HN 0.303 nan 8.190 nan 0.000 0.451 260 M N -0.845 118.769 119.600 0.022 0.000 2.149 260 M HA -0.278 4.202 4.480 -0.000 0.000 0.261 260 M C 2.330 178.575 176.300 -0.092 0.000 1.064 260 M CA 1.956 57.204 55.300 -0.087 0.000 1.102 260 M CB -0.440 31.968 32.600 -0.321 0.000 1.369 260 M HN 0.404 nan 8.290 nan 0.000 0.408 261 Q N 0.153 119.907 119.800 -0.077 0.000 2.083 261 Q HA -0.084 4.256 4.340 -0.000 0.000 0.198 261 Q C 2.134 177.927 176.000 -0.346 0.000 0.969 261 Q CA 1.043 56.802 55.803 -0.073 0.000 0.838 261 Q CB -0.177 28.625 28.738 0.107 0.000 0.900 261 Q HN 0.517 nan 8.270 nan 0.000 0.436 262 L N 0.469 121.465 121.223 -0.377 0.000 2.043 262 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 262 L C 1.854 178.466 176.870 -0.430 0.000 1.075 262 L CA 1.346 55.816 54.840 -0.617 0.000 0.752 262 L CB -0.021 41.914 42.059 -0.207 0.000 0.891 262 L HN 0.255 nan 8.230 nan 0.000 0.432 263 L N -1.171 119.957 121.223 -0.158 0.000 2.168 263 L HA -0.115 4.225 4.340 -0.000 0.000 0.203 263 L C 2.390 179.226 176.870 -0.058 0.000 1.078 263 L CA 0.576 55.377 54.840 -0.066 0.000 0.780 263 L CB -0.284 41.866 42.059 0.151 0.000 0.939 263 L HN 0.255 nan 8.230 nan 0.000 0.451 264 L N -0.447 120.762 121.223 -0.023 0.000 2.023 264 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 264 L C 2.452 179.280 176.870 -0.071 0.000 1.073 264 L CA 1.417 56.244 54.840 -0.021 0.000 0.745 264 L CB -0.350 41.684 42.059 -0.042 0.000 0.900 264 L HN 0.231 nan 8.230 nan 0.000 0.435 265 E N -0.203 119.928 120.200 -0.115 0.000 2.086 265 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 265 E C 2.190 178.727 176.600 -0.104 0.000 0.975 265 E CA 0.854 57.223 56.400 -0.052 0.000 0.813 265 E CB -0.227 29.526 29.700 0.088 0.000 0.768 265 E HN 0.481 nan 8.360 nan 0.000 0.457 266 G N 1.173 109.727 108.800 -0.411 0.000 2.403 266 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 266 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 266 G C 1.598 176.380 174.900 -0.196 0.000 1.154 266 G CA 0.472 45.352 45.100 -0.368 0.000 0.784 266 G HN -0.029 nan 8.290 nan 0.000 0.538 267 K N -0.581 119.680 120.400 -0.232 0.000 2.399 267 K HA 0.364 4.684 4.320 -0.000 0.000 0.196 267 K C 1.738 178.264 176.600 -0.124 0.000 1.103 267 K CA 0.074 56.230 56.287 -0.219 0.000 0.986 267 K CB 0.662 32.941 32.500 -0.368 0.000 0.952 267 K HN 0.315 nan 8.250 nan 0.000 0.541 268 L N -0.580 120.593 121.223 -0.083 0.000 2.731 268 L HA 0.257 4.597 4.340 -0.000 0.000 0.240 268 L C 0.948 177.804 176.870 -0.024 0.000 1.120 268 L CA 0.404 55.221 54.840 -0.039 0.000 0.913 268 L CB 0.590 42.644 42.059 -0.009 0.000 1.213 268 L HN 0.317 nan 8.230 nan 0.000 0.515 269 G N 0.439 109.225 108.800 -0.025 0.000 2.176 269 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.253 269 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.253 269 G C 0.505 175.406 174.900 0.001 0.000 0.979 269 G CA 0.027 45.124 45.100 -0.004 0.000 0.641 269 G HN 0.474 nan 8.290 nan 0.000 0.530 270 A N 0.590 123.407 122.820 -0.006 0.000 2.429 270 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 270 A C -0.776 176.805 177.584 -0.003 0.000 1.088 270 A CA 0.035 52.067 52.037 -0.008 0.000 0.784 270 A CB 0.020 19.011 19.000 -0.015 0.000 1.038 270 A HN 0.263 nan 8.150 nan 0.000 0.501 271 P HA 0.117 nan 4.420 nan 0.000 0.274 271 P C -0.380 176.887 177.300 -0.055 0.000 1.264 271 P CA -0.516 62.565 63.100 -0.031 0.000 0.795 271 P CB 0.302 31.977 31.700 -0.042 0.000 1.064 272 K N 0.716 121.045 120.400 -0.119 0.000 2.437 272 K HA 0.054 4.374 4.320 -0.000 0.000 0.277 272 K C -0.816 175.701 176.600 -0.138 0.000 1.073 272 K CA -0.056 56.082 56.287 -0.249 0.000 1.105 272 K CB -0.306 31.932 32.500 -0.437 0.000 0.881 272 K HN 0.092 nan 8.250 nan 0.000 0.475 273 V N 5.847 125.714 119.914 -0.078 0.000 2.439 273 V HA 0.014 4.134 4.120 -0.000 0.000 0.271 273 V C 0.236 176.332 176.094 0.002 0.000 1.040 273 V CA -0.053 62.225 62.300 -0.036 0.000 1.002 273 V CB 0.827 32.630 31.823 -0.033 0.000 1.000 273 V HN 0.744 nan 8.190 nan 0.000 0.477 274 E N 5.054 125.260 120.200 0.009 0.000 2.194 274 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 274 E C -0.857 175.743 176.600 -0.001 0.000 1.035 274 E CA -0.036 56.386 56.400 0.036 0.000 0.836 274 E CB 1.725 31.497 29.700 0.119 0.000 1.070 274 E HN 0.605 nan 8.360 nan 0.000 0.401 275 F N 2.697 122.564 119.950 -0.138 0.000 2.557 275 F HA 0.198 4.725 4.527 0.000 0.000 0.316 275 F C -0.354 175.315 175.800 -0.218 0.000 1.141 275 F CA -0.641 57.240 58.000 -0.199 0.000 0.922 275 F CB 1.390 40.281 39.000 -0.182 0.000 1.194 275 F HN 0.373 nan 8.300 nan 0.000 0.443 276 E N 4.390 124.618 120.200 0.047 0.000 2.369 276 E HA 0.694 5.044 4.350 -0.000 0.000 0.270 276 E C -1.973 174.594 176.600 -0.055 0.000 0.909 276 E CA -1.068 55.321 56.400 -0.018 0.000 0.775 276 E CB 2.780 32.431 29.700 -0.082 0.000 1.270 276 E HN 0.324 nan 8.360 nan 0.000 0.445 277 V N 1.659 121.533 119.914 -0.067 0.000 2.513 277 V HA 0.315 4.435 4.120 -0.000 0.000 0.299 277 V C -0.614 175.586 176.094 0.177 0.000 1.035 277 V CA -0.639 61.621 62.300 -0.067 0.000 0.889 277 V CB 1.402 33.103 31.823 -0.204 0.000 0.988 277 V HN 0.652 nan 8.190 nan 0.000 0.440 278 H N 1.789 120.814 119.070 -0.075 0.000 2.469 278 H HA 0.643 5.199 4.556 -0.000 0.000 0.342 278 H C -0.400 175.109 175.328 0.300 0.000 1.115 278 H CA -0.414 55.716 56.048 0.136 0.000 1.204 278 H CB 2.269 32.161 29.762 0.215 0.000 1.492 278 H HN 0.626 nan 8.280 nan 0.000 0.499 279 T N 2.324 117.068 114.554 0.316 0.000 2.900 279 T HA 0.261 4.611 4.350 -0.000 0.000 0.303 279 T C 0.582 175.271 174.700 -0.018 0.000 1.142 279 T CA -0.625 61.571 62.100 0.161 0.000 1.007 279 T CB 1.237 70.138 68.868 0.056 0.000 1.156 279 T HN 0.504 nan 8.240 nan 0.000 0.490 280 L N 1.783 122.858 121.223 -0.247 0.000 2.529 280 L HA 0.522 4.862 4.340 -0.000 0.000 0.223 280 L C 1.060 177.859 176.870 -0.118 0.000 1.113 280 L CA 0.028 54.739 54.840 -0.215 0.000 0.861 280 L CB 0.240 42.072 42.059 -0.378 0.000 1.012 280 L HN 0.669 nan 8.230 nan 0.000 0.461 281 A N 0.311 123.071 122.820 -0.100 0.000 3.007 281 A HA 0.428 4.748 4.320 -0.000 0.000 0.314 281 A C -2.153 175.413 177.584 -0.031 0.000 1.153 281 A CA -0.630 51.376 52.037 -0.052 0.000 0.780 281 A CB 0.295 19.257 19.000 -0.064 0.000 1.258 281 A HN -0.140 nan 8.150 nan 0.000 0.460 282 P HA -0.045 nan 4.420 nan 0.000 0.242 282 P C -0.236 177.070 177.300 0.009 0.000 1.197 282 P CA 0.481 63.564 63.100 -0.029 0.000 0.765 282 P CB 0.044 31.732 31.700 -0.020 0.000 0.936 283 E N -0.196 120.017 120.200 0.022 0.000 2.165 283 E HA -0.197 4.153 4.350 -0.000 0.000 0.203 283 E C 0.956 177.579 176.600 0.039 0.000 1.335 283 E CA 1.406 57.820 56.400 0.022 0.000 0.708 283 E CB -2.257 27.445 29.700 0.003 0.000 1.105 283 E HN 0.571 nan 8.360 nan 0.000 0.346 284 G N -0.937 107.910 108.800 0.078 0.000 2.343 284 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.562 284 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.562 284 G C 0.372 175.386 174.900 0.190 0.000 1.269 284 G CA 0.414 45.572 45.100 0.096 0.000 1.011 284 G HN 0.489 nan 8.290 nan 0.000 0.498 285 T N -1.725 112.935 114.554 0.177 0.000 3.069 285 T HA 0.126 4.476 4.350 -0.000 0.000 0.252 285 T C 1.902 176.749 174.700 0.244 0.000 1.053 285 T CA 1.204 63.478 62.100 0.290 0.000 0.964 285 T CB -0.351 68.590 68.868 0.121 0.000 1.005 285 T HN 0.994 nan 8.240 nan 0.000 0.532 286 N N 3.940 122.708 118.700 0.113 0.000 2.055 286 N HA -0.224 4.516 4.740 -0.000 0.000 0.200 286 N C 2.074 177.560 175.510 -0.040 0.000 1.037 286 N CA 1.923 54.989 53.050 0.026 0.000 0.881 286 N CB -1.182 37.298 38.487 -0.011 0.000 1.075 286 N HN 0.463 nan 8.380 nan 0.000 0.470 287 A N -0.694 122.042 122.820 -0.140 0.000 2.024 287 A HA -0.019 4.301 4.320 -0.000 0.000 0.220 287 A C 1.967 179.372 177.584 -0.298 0.000 1.164 287 A CA 1.150 52.970 52.037 -0.363 0.000 0.643 287 A CB -1.092 17.655 19.000 -0.421 0.000 0.806 287 A HN 0.367 nan 8.150 nan 0.000 0.451 288 F N -0.478 119.457 119.950 -0.025 0.000 2.171 288 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 288 F C 2.349 178.167 175.800 0.030 0.000 1.090 288 F CA 1.441 59.471 58.000 0.050 0.000 1.293 288 F CB -0.455 38.577 39.000 0.053 0.000 1.013 288 F HN 0.043 nan 8.300 nan 0.000 0.486 289 V N -0.867 119.142 119.914 0.158 0.000 2.379 289 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 289 V C 2.237 178.344 176.094 0.023 0.000 1.044 289 V CA 2.214 64.567 62.300 0.088 0.000 1.036 289 V CB -1.004 30.856 31.823 0.061 0.000 0.664 289 V HN 0.336 nan 8.190 nan 0.000 0.453 290 T N -0.615 113.885 114.554 -0.090 0.000 2.699 290 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 290 T C 1.501 176.136 174.700 -0.108 0.000 1.036 290 T CA 1.773 63.762 62.100 -0.186 0.000 1.147 290 T CB -0.371 68.213 68.868 -0.475 0.000 0.862 290 T HN 0.448 nan 8.240 nan 0.000 0.446 291 Y N 1.380 121.657 120.300 -0.038 0.000 2.462 291 Y HA 0.246 4.796 4.550 -0.000 0.000 0.293 291 Y C 1.803 177.710 175.900 0.011 0.000 1.195 291 Y CA -0.879 57.196 58.100 -0.041 0.000 1.276 291 Y CB -0.477 37.943 38.460 -0.065 0.000 1.082 291 Y HN 0.383 nan 8.280 nan 0.000 0.514 292 E N -0.018 120.277 120.200 0.159 0.000 2.489 292 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 292 E C 0.914 177.565 176.600 0.086 0.000 1.057 292 E CA -0.105 56.365 56.400 0.117 0.000 0.866 292 E CB 0.194 29.952 29.700 0.096 0.000 0.916 292 E HN 0.268 nan 8.360 nan 0.000 0.500 293 A N 1.706 124.579 122.820 0.089 0.000 2.546 293 A HA 0.316 4.636 4.320 -0.000 0.000 0.243 293 A C 0.523 178.128 177.584 0.035 0.000 1.063 293 A CA 0.135 52.210 52.037 0.063 0.000 0.757 293 A CB 0.034 19.081 19.000 0.078 0.000 0.991 293 A HN 0.251 nan 8.150 nan 0.000 0.503 294 A N 3.121 125.946 122.820 0.008 0.000 2.520 294 A HA 0.397 4.717 4.320 -0.000 0.000 0.235 294 A C 1.013 178.558 177.584 -0.064 0.000 1.065 294 A CA 0.624 52.636 52.037 -0.042 0.000 0.764 294 A CB -0.105 18.864 19.000 -0.053 0.000 1.002 294 A HN 1.446 nan 8.150 nan 0.000 0.502 295 S N 1.256 116.868 115.700 -0.147 0.000 2.516 295 S HA 0.198 4.668 4.470 -0.000 0.000 0.282 295 S C 1.301 175.842 174.600 -0.099 0.000 1.286 295 S CA -0.473 57.651 58.200 -0.127 0.000 1.066 295 S CB -0.376 62.690 63.200 -0.223 0.000 0.884 295 S HN 0.523 nan 8.310 nan 0.000 0.491 296 L N 5.171 126.383 121.223 -0.017 0.000 2.072 296 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 296 L C 2.212 179.081 176.870 -0.002 0.000 1.079 296 L CA 1.442 56.281 54.840 -0.002 0.000 0.752 296 L CB -0.894 41.190 42.059 0.042 0.000 0.906 296 L HN 0.923 nan 8.230 nan 0.000 0.436 297 Y N 1.153 121.429 120.300 -0.041 0.000 2.014 297 Y HA -0.200 4.350 4.550 -0.000 0.000 0.270 297 Y C 2.347 178.229 175.900 -0.030 0.000 1.145 297 Y CA 1.647 59.734 58.100 -0.023 0.000 1.106 297 Y CB -1.289 37.160 38.460 -0.019 0.000 0.968 297 Y HN -0.013 nan 8.280 nan 0.000 0.484 298 G N 0.729 108.659 108.800 -1.450 0.000 2.448 298 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 298 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 298 G C 1.573 176.145 174.900 -0.546 0.000 1.127 298 G CA 0.960 45.233 45.100 -1.379 0.000 0.766 298 G HN 0.531 nan 8.290 nan 0.000 0.552 299 L N 1.134 122.143 121.223 -0.357 0.000 2.027 299 L HA 0.189 4.529 4.340 -0.000 0.000 0.206 299 L C 2.976 179.756 176.870 -0.150 0.000 1.074 299 L CA 2.287 57.008 54.840 -0.198 0.000 0.745 299 L CB -0.575 41.405 42.059 -0.133 0.000 0.898 299 L HN 0.189 nan 8.230 nan 0.000 0.433 300 A N -1.110 121.629 122.820 -0.136 0.000 1.897 300 A HA -0.187 4.133 4.320 -0.000 0.000 0.215 300 A C 2.308 179.844 177.584 -0.080 0.000 1.181 300 A CA 1.399 53.391 52.037 -0.074 0.000 0.620 300 A CB -0.696 18.289 19.000 -0.025 0.000 0.821 300 A HN 0.577 nan 8.150 nan 0.000 0.443 301 E N -1.020 119.098 120.200 -0.137 0.000 2.085 301 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 301 E C 1.377 177.923 176.600 -0.089 0.000 0.994 301 E CA 1.069 57.408 56.400 -0.101 0.000 0.801 301 E CB -0.296 29.308 29.700 -0.160 0.000 0.743 301 E HN 0.755 nan 8.360 nan 0.000 0.453 302 G N 0.415 109.138 108.800 -0.129 0.000 2.155 302 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 302 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 302 G C 0.887 175.748 174.900 -0.064 0.000 0.983 302 G CA 0.672 45.721 45.100 -0.086 0.000 0.676 302 G HN 0.182 nan 8.290 nan 0.000 0.528 303 R N -0.142 120.316 120.500 -0.071 0.000 2.223 303 R HA 0.253 4.593 4.340 -0.000 0.000 0.198 303 R C 0.866 177.153 176.300 -0.022 0.000 0.984 303 R CA 1.077 57.159 56.100 -0.031 0.000 1.018 303 R CB 0.129 30.427 30.300 -0.004 0.000 0.945 303 R HN 0.425 nan 8.270 nan 0.000 0.479 304 S N -0.190 115.483 115.700 -0.046 0.000 2.709 304 S HA 0.641 5.111 4.470 -0.000 0.000 0.302 304 S C -0.733 173.861 174.600 -0.010 0.000 1.127 304 S CA -0.772 57.424 58.200 -0.007 0.000 0.905 304 S CB 2.179 65.400 63.200 0.035 0.000 1.151 304 S HN 0.273 nan 8.310 nan 0.000 0.510 305 A N 1.196 124.035 122.820 0.032 0.000 2.477 305 A HA 0.478 4.798 4.320 -0.000 0.000 0.246 305 A C -0.031 177.592 177.584 0.065 0.000 1.078 305 A CA -0.246 51.817 52.037 0.043 0.000 0.770 305 A CB -0.306 18.729 19.000 0.059 0.000 1.011 305 A HN 0.572 nan 8.150 nan 0.000 0.494 306 V N 4.031 123.951 119.914 0.009 0.000 2.686 306 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 306 V C 0.282 176.397 176.094 0.036 0.000 1.055 306 V CA 0.173 62.441 62.300 -0.054 0.000 1.050 306 V CB 0.453 32.230 31.823 -0.076 0.000 0.984 306 V HN 1.190 nan 8.190 nan 0.000 0.482 307 H N 1.960 121.029 119.070 -0.001 0.000 2.977 307 H HA 0.730 5.286 4.556 -0.000 0.000 0.350 307 H C -0.506 174.835 175.328 0.021 0.000 1.238 307 H CA -1.284 54.773 56.048 0.016 0.000 1.124 307 H CB 0.937 30.714 29.762 0.025 0.000 1.866 307 H HN 0.427 nan 8.280 nan 0.000 0.550 308 R N -0.143 120.451 120.500 0.156 0.000 2.694 308 R HA 0.370 4.709 4.340 -0.000 0.000 0.268 308 R C 0.805 177.174 176.300 0.115 0.000 1.061 308 R CA 0.315 56.469 56.100 0.091 0.000 1.133 308 R CB 0.718 31.078 30.300 0.099 0.000 1.020 308 R HN 0.828 nan 8.270 nan 0.000 0.475 309 A N 3.639 126.475 122.820 0.027 0.000 1.898 309 A HA -0.022 4.298 4.320 -0.000 0.000 0.216 309 A C 0.813 178.373 177.584 -0.039 0.000 1.181 309 A CA 1.008 53.040 52.037 -0.008 0.000 0.620 309 A CB 0.102 19.066 19.000 -0.060 0.000 0.819 309 A HN 0.412 nan 8.150 nan 0.000 0.442 310 I N 0.360 120.895 120.570 -0.058 0.000 2.382 310 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 310 I C 1.437 177.544 176.117 -0.016 0.000 1.002 310 I CA -0.383 60.847 61.300 -0.118 0.000 1.135 310 I CB 1.327 39.119 38.000 -0.347 0.000 1.288 310 I HN 0.528 nan 8.210 nan 0.000 0.448 311 R N 4.904 125.418 120.500 0.023 0.000 2.115 311 R HA 0.079 4.419 4.340 -0.000 0.000 0.230 311 R C 0.278 176.610 176.300 0.054 0.000 1.111 311 R CA 0.896 57.028 56.100 0.052 0.000 0.976 311 R CB 0.609 30.941 30.300 0.053 0.000 0.870 311 R HN 0.676 nan 8.270 nan 0.000 0.445 312 E N -0.072 120.146 120.200 0.029 0.000 2.388 312 E HA 0.238 4.588 4.350 -0.000 0.000 0.280 312 E C -2.119 174.519 176.600 0.064 0.000 1.019 312 E CA -0.841 55.607 56.400 0.080 0.000 0.806 312 E CB 1.635 31.386 29.700 0.085 0.000 1.246 312 E HN 0.071 nan 8.360 nan 0.000 0.443 313 L N 4.478 125.791 121.223 0.151 0.000 2.276 313 L HA 0.438 4.778 4.340 -0.000 0.000 0.286 313 L C -1.693 175.324 176.870 0.244 0.000 1.024 313 L CA -0.435 54.464 54.840 0.099 0.000 0.826 313 L CB 0.580 42.589 42.059 -0.083 0.000 1.211 313 L HN 0.492 nan 8.230 nan 0.000 0.422 314 Y N 5.042 125.364 120.300 0.036 0.000 2.331 314 Y HA 0.622 5.172 4.550 -0.000 0.000 0.338 314 Y C -0.991 174.916 175.900 0.011 0.000 0.992 314 Y CA -1.125 56.968 58.100 -0.012 0.000 1.121 314 Y CB 1.588 39.912 38.460 -0.228 0.000 1.184 314 Y HN 0.308 nan 8.280 nan 0.000 0.469 315 V N 9.403 129.083 119.914 -0.389 0.000 2.277 315 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 315 V C -2.236 173.462 176.094 -0.660 0.000 1.036 315 V CA -1.842 60.236 62.300 -0.370 0.000 0.821 315 V CB 0.648 32.450 31.823 -0.036 0.000 1.052 315 V HN 0.684 nan 8.190 nan 0.000 0.462 316 P HA 0.206 nan 4.420 nan 0.000 0.270 316 P C -2.365 174.897 177.300 -0.063 0.000 1.242 316 P CA -1.308 61.501 63.100 -0.486 0.000 0.768 316 P CB 1.235 32.825 31.700 -0.182 0.000 0.820 317 P HA -0.057 nan 4.420 nan 0.000 0.218 317 P C 0.630 177.994 177.300 0.107 0.000 1.152 317 P CA 1.541 64.678 63.100 0.062 0.000 0.826 317 P CB 0.142 31.881 31.700 0.065 0.000 0.790 318 T N -6.023 108.567 114.554 0.059 0.000 2.841 318 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 318 T C 0.926 175.516 174.700 -0.183 0.000 1.166 318 T CA -0.281 61.841 62.100 0.036 0.000 1.007 318 T CB 1.444 70.352 68.868 0.066 0.000 1.253 318 T HN -0.094 nan 8.240 nan 0.000 0.511 319 A N 0.575 123.249 122.820 -0.243 0.000 1.972 319 A HA 0.318 4.638 4.320 -0.000 0.000 0.219 319 A C 2.464 179.991 177.584 -0.094 0.000 1.169 319 A CA 1.819 53.636 52.037 -0.367 0.000 0.635 319 A CB -1.394 17.538 19.000 -0.113 0.000 0.810 319 A HN 1.359 nan 8.150 nan 0.000 0.446 320 A N -0.403 122.436 122.820 0.032 0.000 2.014 320 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 320 A C 1.778 179.460 177.584 0.164 0.000 1.163 320 A CA 1.834 53.970 52.037 0.166 0.000 0.652 320 A CB -0.479 18.633 19.000 0.186 0.000 0.808 320 A HN 0.503 nan 8.150 nan 0.000 0.449 321 D N -0.562 119.898 120.400 0.101 0.000 2.144 321 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 321 D C 1.766 178.149 176.300 0.138 0.000 0.978 321 D CA 1.053 55.137 54.000 0.139 0.000 0.833 321 D CB -0.134 40.761 40.800 0.158 0.000 0.961 321 D HN 0.248 nan 8.370 nan 0.000 0.470 322 L N 0.518 121.795 121.223 0.091 0.000 2.012 322 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 322 L C 2.124 178.999 176.870 0.008 0.000 1.073 322 L CA 2.284 57.184 54.840 0.101 0.000 0.748 322 L CB -1.073 40.988 42.059 0.003 0.000 0.891 322 L HN 0.059 nan 8.230 nan 0.000 0.431 323 A N -0.558 122.223 122.820 -0.065 0.000 1.877 323 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 323 A C 2.471 179.877 177.584 -0.296 0.000 1.186 323 A CA 1.765 53.632 52.037 -0.283 0.000 0.620 323 A CB -0.614 18.106 19.000 -0.467 0.000 0.822 323 A HN 0.487 nan 8.150 nan 0.000 0.443 324 R N -1.014 119.477 120.500 -0.015 0.000 2.091 324 R HA -0.168 4.172 4.340 -0.000 0.000 0.238 324 R C 2.567 178.947 176.300 0.132 0.000 1.136 324 R CA 1.809 58.024 56.100 0.192 0.000 0.959 324 R CB -0.292 30.170 30.300 0.271 0.000 0.856 324 R HN 0.615 nan 8.270 nan 0.000 0.437 325 R N -0.211 120.317 120.500 0.047 0.000 2.075 325 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 325 R C 2.096 178.436 176.300 0.068 0.000 1.126 325 R CA 1.420 57.513 56.100 -0.012 0.000 0.963 325 R CB -0.340 29.820 30.300 -0.233 0.000 0.858 325 R HN 0.135 nan 8.270 nan 0.000 0.435 326 F N 0.781 120.632 119.950 -0.165 0.000 2.134 326 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 326 F C 1.496 177.253 175.800 -0.072 0.000 1.097 326 F CA 1.021 58.924 58.000 -0.161 0.000 1.264 326 F CB -0.542 38.296 39.000 -0.270 0.000 1.001 326 F HN -0.053 nan 8.300 nan 0.000 0.479 327 F N 0.550 120.464 119.950 -0.060 0.000 2.095 327 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 327 F C 2.675 178.412 175.800 -0.106 0.000 1.104 327 F CA 1.212 59.141 58.000 -0.117 0.000 1.232 327 F CB -1.644 37.375 39.000 0.032 0.000 0.987 327 F HN 0.043 nan 8.300 nan 0.000 0.475 328 A N -0.568 122.348 122.820 0.160 0.000 1.933 328 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 328 A C 2.150 179.746 177.584 0.020 0.000 1.175 328 A CA 1.359 53.442 52.037 0.077 0.000 0.628 328 A CB -1.407 17.640 19.000 0.079 0.000 0.814 328 A HN 0.360 nan 8.150 nan 0.000 0.444 329 F N 0.756 120.653 119.950 -0.089 0.000 2.069 329 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 329 F C 1.919 177.584 175.800 -0.225 0.000 1.113 329 F CA 1.846 59.780 58.000 -0.111 0.000 1.214 329 F CB -0.366 38.620 39.000 -0.024 0.000 0.978 329 F HN 0.145 nan 8.300 nan 0.000 0.474 330 L N 0.239 121.188 121.223 -0.457 0.000 2.042 330 L HA -0.285 4.055 4.340 -0.000 0.000 0.210 330 L C 2.298 178.795 176.870 -0.621 0.000 1.076 330 L CA 1.839 56.151 54.840 -0.880 0.000 0.749 330 L CB -1.047 40.057 42.059 -1.591 0.000 0.893 330 L HN 0.258 nan 8.230 nan 0.000 0.432 331 N N -0.052 118.486 118.700 -0.271 0.000 2.149 331 N HA -0.254 4.486 4.740 -0.000 0.000 0.188 331 N C 1.771 177.240 175.510 -0.068 0.000 1.019 331 N CA 1.669 54.736 53.050 0.029 0.000 0.857 331 N CB 0.094 38.607 38.487 0.045 0.000 0.997 331 N HN 0.367 nan 8.380 nan 0.000 0.426 332 E N -0.753 119.329 120.200 -0.196 0.000 2.057 332 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 332 E C 1.998 178.422 176.600 -0.293 0.000 0.969 332 E CA 0.176 56.453 56.400 -0.204 0.000 0.812 332 E CB -0.064 29.521 29.700 -0.191 0.000 0.777 332 E HN 0.132 nan 8.360 nan 0.000 0.455 333 R N 0.371 120.540 120.500 -0.553 0.000 2.091 333 R HA -0.079 4.261 4.340 -0.000 0.000 0.238 333 R C 1.862 177.963 176.300 -0.333 0.000 1.136 333 R CA 1.616 57.360 56.100 -0.593 0.000 0.959 333 R CB -0.192 29.382 30.300 -1.210 0.000 0.856 333 R HN 0.229 nan 8.270 nan 0.000 0.437 334 M N 0.820 120.257 119.600 -0.273 0.000 2.618 334 M HA 0.054 4.534 4.480 -0.000 0.000 0.240 334 M C 1.315 177.600 176.300 -0.024 0.000 1.123 334 M CA 0.710 55.953 55.300 -0.095 0.000 1.060 334 M CB -0.207 32.419 32.600 0.044 0.000 1.535 334 M HN 0.207 nan 8.290 nan 0.000 0.507 335 E N 0.851 121.015 120.200 -0.058 0.000 2.208 335 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 335 E C 1.752 178.325 176.600 -0.046 0.000 0.988 335 E CA 0.643 57.020 56.400 -0.038 0.000 0.828 335 E CB 0.044 29.714 29.700 -0.050 0.000 0.763 335 E HN 0.504 nan 8.360 nan 0.000 0.478 336 L N 0.689 121.872 121.223 -0.066 0.000 2.622 336 L HA -0.016 4.324 4.340 -0.000 0.000 0.233 336 L C 0.480 177.325 176.870 -0.041 0.000 1.156 336 L CA 0.071 54.877 54.840 -0.057 0.000 0.866 336 L CB 0.147 42.164 42.059 -0.071 0.000 0.980 336 L HN -0.184 nan 8.230 nan 0.000 0.448 337 V N 0.477 120.371 119.914 -0.033 0.000 2.370 337 V HA 0.187 4.307 4.120 -0.000 0.000 0.279 337 V C 0.040 176.126 176.094 -0.013 0.000 1.029 337 V CA -0.978 61.310 62.300 -0.020 0.000 0.870 337 V CB 1.231 33.049 31.823 -0.009 0.000 0.984 337 V HN 0.182 nan 8.190 nan 0.000 0.451 338 N N 3.696 122.386 118.700 -0.016 0.000 2.411 338 N HA 0.123 4.863 4.740 -0.000 0.000 0.261 338 N C 0.687 176.189 175.510 -0.013 0.000 1.248 338 N CA 0.549 53.590 53.050 -0.016 0.000 0.885 338 N CB 1.125 39.602 38.487 -0.017 0.000 1.062 338 N HN 0.891 nan 8.380 nan 0.000 0.471 339 G N 0.000 108.791 108.800 -0.016 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925