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 3lsc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILIRGLTRV ITFDDQEREL EDADILIDGP KIVAVGKDLS DRSVSRTIDG DATA SEQUENCE RGMIALPGLI NSHQHLYEGA MRAIPQLERV TMASWLEGVL TRSAGWWRDG DATA SEQUENCE KFGPDVIREV ARAVLLESLL GGITTVADQH LFFPGATADS YIDATIEAAT DATA SEQUENCE DLGIRFHAAR SSMTLGKSEG GFCDDLFVEP VDRVVQHCLG LIDQYHEPEP DATA SEQUENCE FGMVRIALGP CGVPYDKPEL FEAFAQMAAD YDVRLHTHFY QPLDAGMSDH DATA SEQUENCE LYGMTPWRFL EKHGWASDRV WLAHAVVPPR EEIPEFADAG VAIAHLIAPD DATA SEQUENCE LRMGWGLAPI REYLDAGITV GFGTTGSASN DGGNLLGDLR LAALAHRPAD DATA SEQUENCE PNEPEKWLSA RELLRMATRG SAECLGRPDL GVLEEGRAAD IACWRLDGVD DATA SEQUENCE RVGVHDPAIG LIMTGLSDRA SLVVVNGQVL VENERPVLAD LERIVANTTA DATA SEQUENCE LIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 I N 2.831 123.384 120.570 -0.028 0.000 2.404 2 I HA 0.522 4.690 4.170 -0.003 0.000 0.293 2 I C -1.152 174.951 176.117 -0.024 0.000 0.992 2 I CA -0.908 60.376 61.300 -0.026 0.000 1.149 2 I CB 1.929 39.910 38.000 -0.031 0.000 1.315 2 I HN 0.453 nan 8.210 nan 0.000 0.446 3 L N 8.155 129.366 121.223 -0.020 0.000 2.305 3 L HA 0.572 4.911 4.340 -0.003 0.000 0.284 3 L C -0.754 176.105 176.870 -0.017 0.000 1.013 3 L CA -0.100 54.730 54.840 -0.017 0.000 0.819 3 L CB 1.194 43.244 42.059 -0.014 0.000 1.227 3 L HN 0.393 nan 8.230 nan 0.000 0.417 4 I N 5.397 125.957 120.570 -0.017 0.000 2.304 4 I HA 0.435 4.604 4.170 -0.003 0.000 0.291 4 I C 0.048 176.158 176.117 -0.012 0.000 1.018 4 I CA -0.379 60.911 61.300 -0.016 0.000 1.260 4 I CB 0.876 38.866 38.000 -0.017 0.000 1.390 4 I HN 0.600 nan 8.210 nan 0.000 0.475 5 R N 4.946 125.440 120.500 -0.011 0.000 2.445 5 R HA 0.551 4.890 4.340 -0.003 0.000 0.308 5 R C 0.618 176.914 176.300 -0.006 0.000 0.961 5 R CA 0.002 56.097 56.100 -0.008 0.000 0.862 5 R CB 1.512 31.807 30.300 -0.008 0.000 1.144 5 R HN 0.866 nan 8.270 nan 0.000 0.447 6 G N 3.776 112.573 108.800 -0.005 0.000 2.160 6 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.244 6 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.244 6 G C 0.003 174.903 174.900 -0.001 0.000 1.022 6 G CA 0.055 45.153 45.100 -0.003 0.000 0.741 6 G HN 0.526 nan 8.290 nan 0.000 0.508 7 L N 0.315 121.537 121.223 -0.001 0.000 2.578 7 L HA 0.098 4.437 4.340 -0.003 0.000 0.279 7 L C 2.179 179.052 176.870 0.005 0.000 1.227 7 L CA 0.755 55.597 54.840 0.004 0.000 0.900 7 L CB 0.266 42.329 42.059 0.006 0.000 1.144 7 L HN 0.246 nan 8.230 nan 0.000 0.496 8 T N 1.230 115.790 114.554 0.009 0.000 2.777 8 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 8 T C 0.764 175.466 174.700 0.003 0.000 1.040 8 T CA 1.261 63.365 62.100 0.007 0.000 1.141 8 T CB -0.102 68.772 68.868 0.010 0.000 0.868 8 T HN 0.398 nan 8.240 nan 0.000 0.444 9 R N 0.279 120.784 120.500 0.007 0.000 2.604 9 R HA 0.549 4.887 4.340 -0.003 0.000 0.281 9 R C -2.249 174.049 176.300 -0.005 0.000 1.020 9 R CA -0.515 55.582 56.100 -0.004 0.000 0.899 9 R CB 1.561 31.858 30.300 -0.005 0.000 1.205 9 R HN -0.071 nan 8.270 nan 0.000 0.450 10 V N 5.809 125.708 119.914 -0.026 0.000 2.444 10 V HA 0.521 4.639 4.120 -0.003 0.000 0.294 10 V C -0.489 175.552 176.094 -0.089 0.000 1.022 10 V CA -0.775 61.504 62.300 -0.035 0.000 0.850 10 V CB 1.801 33.608 31.823 -0.027 0.000 0.992 10 V HN 0.597 nan 8.190 nan 0.000 0.426 11 I N 4.749 125.239 120.570 -0.133 0.000 2.328 11 I HA 0.262 4.430 4.170 -0.003 0.000 0.287 11 I C 1.455 177.365 176.117 -0.345 0.000 1.012 11 I CA -0.067 61.044 61.300 -0.314 0.000 1.195 11 I CB 1.396 39.132 38.000 -0.440 0.000 1.350 11 I HN 0.798 nan 8.210 nan 0.000 0.464 12 T N 1.934 116.309 114.554 -0.299 0.000 3.009 12 T HA 0.004 4.352 4.350 -0.003 0.000 0.258 12 T C 0.880 175.557 174.700 -0.038 0.000 1.063 12 T CA 0.338 62.361 62.100 -0.129 0.000 1.139 12 T CB -0.201 68.635 68.868 -0.053 0.000 0.890 12 T HN 0.368 nan 8.240 nan 0.000 0.471 13 F N 2.668 122.631 119.950 0.020 0.000 3.100 13 F HA -0.136 4.389 4.527 -0.003 0.000 0.283 13 F C 0.361 176.171 175.800 0.017 0.000 0.900 13 F CA 0.082 58.092 58.000 0.018 0.000 1.010 13 F CB -2.702 36.309 39.000 0.019 0.000 1.029 13 F HN 0.555 nan 8.300 nan 0.000 0.637 14 D N -0.655 119.819 120.400 0.124 0.000 2.414 14 D HA 0.173 4.812 4.640 -0.003 0.000 0.259 14 D C 1.067 177.417 176.300 0.083 0.000 1.269 14 D CA 0.110 54.163 54.000 0.089 0.000 1.028 14 D CB 0.306 41.136 40.800 0.050 0.000 1.093 14 D HN 0.124 nan 8.370 nan 0.000 0.545 15 D N -1.454 118.981 120.400 0.058 0.000 2.263 15 D HA -0.120 4.519 4.640 -0.003 0.000 0.208 15 D C 1.194 177.521 176.300 0.045 0.000 0.971 15 D CA 1.006 55.036 54.000 0.050 0.000 0.867 15 D CB 0.094 40.916 40.800 0.036 0.000 0.929 15 D HN 0.265 nan 8.370 nan 0.000 0.492 16 Q N 0.290 120.113 119.800 0.038 0.000 2.247 16 Q HA 0.042 4.381 4.340 -0.003 0.000 0.204 16 Q C -0.152 175.866 176.000 0.030 0.000 0.872 16 Q CA 0.207 56.028 55.803 0.030 0.000 0.951 16 Q CB 0.667 29.416 28.738 0.018 0.000 1.099 16 Q HN 0.219 nan 8.270 nan 0.000 0.501 17 E N 0.463 120.692 120.200 0.047 0.000 2.440 17 E HA -0.228 4.120 4.350 -0.003 0.000 0.246 17 E C -0.489 176.098 176.600 -0.020 0.000 1.165 17 E CA 0.555 56.980 56.400 0.042 0.000 0.726 17 E CB -1.761 27.981 29.700 0.070 0.000 1.271 17 E HN 0.446 nan 8.360 nan 0.000 0.397 18 R N 0.697 121.182 120.500 -0.025 0.000 2.623 18 R HA 0.165 4.503 4.340 -0.003 0.000 0.271 18 R C 0.724 176.973 176.300 -0.085 0.000 1.043 18 R CA 0.598 56.673 56.100 -0.041 0.000 1.083 18 R CB 0.553 30.837 30.300 -0.025 0.000 0.974 18 R HN 0.180 nan 8.270 nan 0.000 0.436 19 E N 2.200 122.356 120.200 -0.073 0.000 2.277 19 E HA 0.429 4.777 4.350 -0.003 0.000 0.266 19 E C -1.054 175.515 176.600 -0.052 0.000 0.901 19 E CA -0.942 55.406 56.400 -0.087 0.000 0.782 19 E CB 1.904 31.549 29.700 -0.091 0.000 1.228 19 E HN 0.130 nan 8.360 nan 0.000 0.424 20 L N 1.244 122.439 121.223 -0.047 0.000 2.388 20 L HA 0.381 4.719 4.340 -0.003 0.000 0.264 20 L C -0.381 176.476 176.870 -0.022 0.000 0.998 20 L CA -0.499 54.324 54.840 -0.029 0.000 0.817 20 L CB 1.916 43.961 42.059 -0.024 0.000 1.338 20 L HN 0.450 nan 8.230 nan 0.000 0.414 21 E N 1.242 121.433 120.200 -0.015 0.000 2.207 21 E HA 0.316 4.665 4.350 -0.003 0.000 0.270 21 E C -1.148 175.448 176.600 -0.007 0.000 0.927 21 E CA -0.770 55.624 56.400 -0.010 0.000 0.799 21 E CB 1.184 30.880 29.700 -0.008 0.000 1.172 21 E HN 0.513 nan 8.360 nan 0.000 0.404 22 D N 0.867 121.264 120.400 -0.005 0.000 2.802 22 D HA -0.206 4.433 4.640 -0.003 0.000 0.229 22 D C -0.909 175.388 176.300 -0.005 0.000 1.203 22 D CA 1.137 55.134 54.000 -0.004 0.000 0.712 22 D CB -0.882 39.916 40.800 -0.003 0.000 0.973 22 D HN 0.482 nan 8.370 nan 0.000 0.407 23 A N 0.527 123.344 122.820 -0.005 0.000 2.486 23 A HA 0.715 5.034 4.320 -0.003 0.000 0.289 23 A C -0.655 176.926 177.584 -0.006 0.000 1.176 23 A CA -0.796 51.237 52.037 -0.006 0.000 0.757 23 A CB 1.868 20.863 19.000 -0.009 0.000 1.337 23 A HN 0.010 nan 8.150 nan 0.000 0.423 24 D N -0.352 120.044 120.400 -0.006 0.000 2.374 24 D HA 0.656 5.295 4.640 -0.003 0.000 0.239 24 D C -0.952 175.344 176.300 -0.007 0.000 0.991 24 D CA 0.014 54.010 54.000 -0.006 0.000 0.960 24 D CB 1.689 42.485 40.800 -0.007 0.000 1.284 24 D HN 0.406 nan 8.370 nan 0.000 0.512 25 I N 1.008 121.573 120.570 -0.008 0.000 2.466 25 I HA 0.247 4.416 4.170 -0.003 0.000 0.289 25 I C -1.038 175.072 176.117 -0.012 0.000 1.026 25 I CA -0.980 60.315 61.300 -0.008 0.000 1.078 25 I CB 2.034 40.029 38.000 -0.007 0.000 1.249 25 I HN 0.005 nan 8.210 nan 0.000 0.429 26 L N 8.099 129.314 121.223 -0.012 0.000 2.307 26 L HA 0.649 4.987 4.340 -0.003 0.000 0.284 26 L C -0.893 175.963 176.870 -0.023 0.000 1.023 26 L CA -0.094 54.736 54.840 -0.017 0.000 0.810 26 L CB 1.235 43.286 42.059 -0.013 0.000 1.231 26 L HN 0.407 nan 8.230 nan 0.000 0.423 27 I N 3.895 124.447 120.570 -0.031 0.000 2.509 27 I HA 0.393 4.561 4.170 -0.003 0.000 0.293 27 I C -1.217 174.870 176.117 -0.050 0.000 1.020 27 I CA -0.547 60.725 61.300 -0.046 0.000 1.088 27 I CB 2.044 40.014 38.000 -0.050 0.000 1.267 27 I HN 0.512 nan 8.210 nan 0.000 0.430 28 D N 4.750 125.111 120.400 -0.066 0.000 2.473 28 D HA 0.534 5.172 4.640 -0.003 0.000 0.253 28 D C 0.446 176.690 176.300 -0.094 0.000 1.233 28 D CA 0.643 54.605 54.000 -0.064 0.000 0.908 28 D CB 1.307 42.079 40.800 -0.047 0.000 1.170 28 D HN 0.794 nan 8.370 nan 0.000 0.558 29 G N 5.197 113.947 108.800 -0.085 0.000 2.591 29 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.298 29 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.298 29 G C -1.391 173.414 174.900 -0.158 0.000 1.195 29 G CA 0.208 45.246 45.100 -0.102 0.000 0.989 29 G HN 0.529 nan 8.290 nan 0.000 0.551 30 P HA 0.181 nan 4.420 nan 0.000 0.245 30 P C 0.354 177.318 177.300 -0.561 0.000 1.206 30 P CA 1.473 64.344 63.100 -0.381 0.000 0.781 30 P CB 0.002 31.413 31.700 -0.483 0.000 0.994 31 K N -0.433 119.694 120.400 -0.455 0.000 2.395 31 K HA 0.530 4.848 4.320 -0.003 0.000 0.247 31 K C -0.576 175.928 176.600 -0.161 0.000 0.973 31 K CA -1.150 54.897 56.287 -0.400 0.000 0.828 31 K CB 1.681 33.929 32.500 -0.419 0.000 1.272 31 K HN -0.234 nan 8.250 nan 0.000 0.439 32 I N 2.900 123.421 120.570 -0.081 0.000 2.441 32 I HA -0.016 4.153 4.170 -0.003 0.000 0.287 32 I C 1.193 177.301 176.117 -0.014 0.000 1.049 32 I CA -0.568 60.713 61.300 -0.032 0.000 1.381 32 I CB 1.489 39.489 38.000 0.001 0.000 1.409 32 I HN 0.626 nan 8.210 nan 0.000 0.523 33 V N 2.996 122.901 119.914 -0.016 0.000 2.949 33 V HA 0.513 4.632 4.120 -0.003 0.000 0.245 33 V C 0.695 176.790 176.094 0.003 0.000 1.086 33 V CA 0.473 62.770 62.300 -0.005 0.000 1.097 33 V CB -0.251 31.565 31.823 -0.011 0.000 0.762 33 V HN 0.772 nan 8.190 nan 0.000 0.470 34 A N -0.551 122.268 122.820 -0.000 0.000 2.594 34 A HA 0.761 5.079 4.320 -0.003 0.000 0.296 34 A C -1.383 176.202 177.584 0.001 0.000 1.061 34 A CA -0.339 51.699 52.037 0.002 0.000 0.689 34 A CB 1.981 20.981 19.000 0.000 0.000 1.280 34 A HN 0.435 nan 8.150 nan 0.000 0.406 35 V N 1.112 121.027 119.914 0.002 0.000 2.482 35 V HA 0.871 4.989 4.120 -0.003 0.000 0.295 35 V C 0.455 176.547 176.094 -0.002 0.000 1.026 35 V CA 0.497 62.796 62.300 -0.000 0.000 0.856 35 V CB 1.193 33.017 31.823 0.001 0.000 1.001 35 V HN 2.033 nan 8.190 nan 0.000 0.424 36 G N 3.808 112.606 108.800 -0.004 0.000 2.349 36 G HA2 0.374 4.332 3.960 -0.003 0.000 0.294 36 G HA3 0.374 4.332 3.960 -0.003 0.000 0.294 36 G C -1.583 173.314 174.900 -0.005 0.000 1.380 36 G CA -1.018 44.080 45.100 -0.004 0.000 0.811 36 G HN 0.494 nan 8.290 nan 0.000 0.519 37 K N 0.308 120.705 120.400 -0.005 0.000 2.295 37 K HA 0.363 4.681 4.320 -0.003 0.000 0.270 37 K C -0.065 176.533 176.600 -0.004 0.000 1.011 37 K CA 0.104 56.389 56.287 -0.004 0.000 0.953 37 K CB 0.657 33.155 32.500 -0.004 0.000 0.956 37 K HN 0.607 nan 8.250 nan 0.000 0.477 38 D N 1.867 122.265 120.400 -0.004 0.000 2.735 38 D HA -0.186 4.453 4.640 -0.003 0.000 0.235 38 D C -0.842 175.455 176.300 -0.004 0.000 1.175 38 D CA 0.505 54.503 54.000 -0.004 0.000 0.683 38 D CB -0.802 39.996 40.800 -0.003 0.000 1.008 38 D HN 0.358 nan 8.370 nan 0.000 0.416 39 L N 0.337 121.557 121.223 -0.005 0.000 2.439 39 L HA 0.150 4.488 4.340 -0.003 0.000 0.269 39 L C 1.316 178.183 176.870 -0.005 0.000 1.179 39 L CA -0.276 54.561 54.840 -0.005 0.000 0.828 39 L CB 0.982 43.038 42.059 -0.006 0.000 1.106 39 L HN 0.166 nan 8.230 nan 0.000 0.467 40 S N 0.914 116.612 115.700 -0.005 0.000 2.549 40 S HA -0.005 4.464 4.470 -0.003 0.000 0.283 40 S C 0.504 175.101 174.600 -0.006 0.000 1.320 40 S CA -0.615 57.582 58.200 -0.005 0.000 1.058 40 S CB 0.397 63.594 63.200 -0.004 0.000 0.882 40 S HN 0.698 nan 8.310 nan 0.000 0.498 41 D N 3.521 123.918 120.400 -0.006 0.000 2.358 41 D HA 0.066 4.705 4.640 -0.003 0.000 0.224 41 D C 1.346 177.642 176.300 -0.007 0.000 1.123 41 D CA -0.329 53.666 54.000 -0.007 0.000 0.833 41 D CB -0.126 40.670 40.800 -0.008 0.000 0.946 41 D HN 0.520 nan 8.370 nan 0.000 0.505 42 R N 1.874 122.370 120.500 -0.006 0.000 2.159 42 R HA -0.195 4.143 4.340 -0.003 0.000 0.249 42 R C 0.896 177.192 176.300 -0.006 0.000 1.136 42 R CA 2.406 58.503 56.100 -0.006 0.000 0.951 42 R CB -0.823 29.474 30.300 -0.005 0.000 0.876 42 R HN 0.163 nan 8.270 nan 0.000 0.440 43 S N -0.827 114.869 115.700 -0.008 0.000 2.624 43 S HA 0.355 4.824 4.470 -0.003 0.000 0.246 43 S C -0.459 174.134 174.600 -0.011 0.000 1.072 43 S CA -0.735 57.460 58.200 -0.009 0.000 1.045 43 S CB 0.705 63.900 63.200 -0.008 0.000 0.851 43 S HN 0.020 nan 8.310 nan 0.000 0.480 44 V N 3.224 123.131 119.914 -0.011 0.000 2.465 44 V HA 0.343 4.461 4.120 -0.003 0.000 0.279 44 V C 1.178 177.265 176.094 -0.012 0.000 1.045 44 V CA -0.026 62.266 62.300 -0.013 0.000 0.938 44 V CB 1.426 33.242 31.823 -0.012 0.000 0.986 44 V HN 0.643 nan 8.190 nan 0.000 0.467 45 S N 3.962 119.653 115.700 -0.014 0.000 2.523 45 S HA 0.276 4.745 4.470 -0.003 0.000 0.217 45 S C 0.574 175.165 174.600 -0.014 0.000 0.996 45 S CA -0.322 57.870 58.200 -0.013 0.000 0.921 45 S CB 0.214 63.406 63.200 -0.014 0.000 0.829 45 S HN 0.703 nan 8.310 nan 0.000 0.495 46 R N 0.732 121.223 120.500 -0.016 0.000 2.515 46 R HA 0.418 4.756 4.340 -0.003 0.000 0.278 46 R C -1.867 174.423 176.300 -0.017 0.000 1.107 46 R CA -0.098 55.992 56.100 -0.016 0.000 0.945 46 R CB 1.583 31.872 30.300 -0.019 0.000 1.219 46 R HN 0.113 nan 8.270 nan 0.000 0.434 47 T N 5.611 120.156 114.554 -0.015 0.000 2.794 47 T HA 0.493 4.842 4.350 -0.003 0.000 0.280 47 T C -0.041 174.650 174.700 -0.016 0.000 0.987 47 T CA -0.423 61.669 62.100 -0.015 0.000 0.993 47 T CB 0.840 69.701 68.868 -0.012 0.000 0.939 47 T HN 0.382 nan 8.240 nan 0.000 0.449 48 I N 2.408 122.967 120.570 -0.017 0.000 2.441 48 I HA 0.287 4.456 4.170 -0.003 0.000 0.295 48 I C -0.138 175.970 176.117 -0.016 0.000 0.994 48 I CA -0.942 60.346 61.300 -0.019 0.000 1.144 48 I CB 1.718 39.704 38.000 -0.024 0.000 1.314 48 I HN 0.488 nan 8.210 nan 0.000 0.445 49 D N 4.749 125.140 120.400 -0.015 0.000 2.352 49 D HA 0.171 4.809 4.640 -0.003 0.000 0.245 49 D C 0.929 177.223 176.300 -0.011 0.000 1.224 49 D CA -0.028 53.965 54.000 -0.012 0.000 0.879 49 D CB 1.435 42.229 40.800 -0.010 0.000 1.057 49 D HN 0.716 nan 8.370 nan 0.000 0.491 50 G N 3.739 112.533 108.800 -0.009 0.000 3.042 50 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.212 50 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.212 50 G C 0.711 175.612 174.900 0.001 0.000 1.166 50 G CA -0.367 44.730 45.100 -0.006 0.000 0.767 50 G HN 0.382 nan 8.290 nan 0.000 0.546 51 R N 0.101 120.601 120.500 -0.001 0.000 2.538 51 R HA 0.352 4.691 4.340 -0.003 0.000 0.282 51 R C 1.371 177.674 176.300 0.006 0.000 1.009 51 R CA 1.006 57.107 56.100 0.002 0.000 1.063 51 R CB 0.334 30.633 30.300 -0.000 0.000 0.945 51 R HN 0.255 nan 8.270 nan 0.000 0.414 52 G N 2.226 111.032 108.800 0.010 0.000 2.157 52 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.248 52 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.248 52 G C 0.037 174.954 174.900 0.030 0.000 0.979 52 G CA -0.042 45.067 45.100 0.015 0.000 0.650 52 G HN 0.477 nan 8.290 nan 0.000 0.529 53 M N -0.053 119.566 119.600 0.032 0.000 2.598 53 M HA 0.668 5.146 4.480 -0.003 0.000 0.317 53 M C -0.037 176.303 176.300 0.067 0.000 1.179 53 M CA -0.935 54.399 55.300 0.057 0.000 0.936 53 M CB 2.604 35.229 32.600 0.041 0.000 1.713 53 M HN 0.162 nan 8.290 nan 0.000 0.460 54 I N 1.579 122.219 120.570 0.116 0.000 2.377 54 I HA 0.681 4.850 4.170 -0.003 0.000 0.293 54 I C -0.832 175.388 176.117 0.171 0.000 0.987 54 I CA -0.378 60.991 61.300 0.115 0.000 1.185 54 I CB 1.056 39.119 38.000 0.105 0.000 1.341 54 I HN 0.826 nan 8.210 nan 0.000 0.455 55 A N 7.803 130.689 122.820 0.111 0.000 2.317 55 A HA 0.793 5.111 4.320 -0.003 0.000 0.327 55 A C -1.320 176.336 177.584 0.120 0.000 1.178 55 A CA -0.477 51.630 52.037 0.116 0.000 0.817 55 A CB 1.144 20.175 19.000 0.051 0.000 1.189 55 A HN 0.622 nan 8.150 nan 0.000 0.489 56 L N 2.028 123.367 121.223 0.193 0.000 2.309 56 L HA 0.625 4.963 4.340 -0.003 0.000 0.261 56 L C -2.391 174.589 176.870 0.182 0.000 1.021 56 L CA -1.850 53.106 54.840 0.194 0.000 0.823 56 L CB 1.954 44.198 42.059 0.310 0.000 1.366 56 L HN 0.386 nan 8.230 nan 0.000 0.423 57 P HA 0.133 nan 4.420 nan 0.000 0.268 57 P C -0.268 177.134 177.300 0.170 0.000 1.208 57 P CA -0.296 62.904 63.100 0.166 0.000 0.777 57 P CB 0.313 32.129 31.700 0.193 0.000 0.875 58 G N 2.465 111.336 108.800 0.118 0.000 2.414 58 G HA2 0.142 4.100 3.960 -0.003 0.000 0.236 58 G HA3 0.142 4.100 3.960 -0.003 0.000 0.236 58 G C -0.100 174.879 174.900 0.131 0.000 1.293 58 G CA -0.480 44.688 45.100 0.113 0.000 0.869 58 G HN 0.414 nan 8.290 nan 0.000 0.556 59 L N 1.146 122.469 121.223 0.166 0.000 2.461 59 L HA 0.278 4.616 4.340 -0.003 0.000 0.272 59 L C 0.377 177.301 176.870 0.089 0.000 1.197 59 L CA 0.106 55.029 54.840 0.138 0.000 0.836 59 L CB 0.577 42.742 42.059 0.176 0.000 1.105 59 L HN 0.319 nan 8.230 nan 0.000 0.477 60 I N 2.596 123.201 120.570 0.058 0.000 2.411 60 I HA 0.185 4.353 4.170 -0.003 0.000 0.284 60 I C -0.277 175.862 176.117 0.036 0.000 1.012 60 I CA -0.456 60.854 61.300 0.018 0.000 1.119 60 I CB 1.626 39.596 38.000 -0.049 0.000 1.261 60 I HN 0.520 nan 8.210 nan 0.000 0.448 61 N N 4.158 122.890 118.700 0.054 0.000 2.439 61 N HA 0.077 4.816 4.740 -0.003 0.000 0.243 61 N C 0.812 176.352 175.510 0.049 0.000 1.088 61 N CA -0.089 53.014 53.050 0.088 0.000 0.940 61 N CB 1.084 39.637 38.487 0.109 0.000 1.180 61 N HN 0.621 nan 8.380 nan 0.000 0.505 62 S N 1.989 117.725 115.700 0.060 0.000 2.593 62 S HA 0.021 4.489 4.470 -0.003 0.000 0.217 62 S C 0.208 174.968 174.600 0.268 0.000 0.966 62 S CA 0.121 58.347 58.200 0.043 0.000 0.914 62 S CB -0.274 62.900 63.200 -0.043 0.000 0.776 62 S HN 0.706 nan 8.310 nan 0.000 0.523 63 H N 0.380 119.498 119.070 0.080 0.000 3.287 63 H HA 0.452 5.006 4.556 -0.002 0.000 0.329 63 H C -1.061 174.249 175.328 -0.029 0.000 1.130 63 H CA -0.186 55.898 56.048 0.060 0.000 1.593 63 H CB 0.614 30.417 29.762 0.070 0.000 1.916 63 H HN 0.057 nan 8.280 nan 0.000 0.503 64 Q N 2.203 121.825 119.800 -0.296 0.000 2.416 64 Q HA 0.355 4.693 4.340 -0.003 0.000 0.279 64 Q C -0.828 174.906 176.000 -0.444 0.000 1.101 64 Q CA -0.860 54.803 55.803 -0.234 0.000 0.830 64 Q CB 1.957 30.713 28.738 0.029 0.000 1.402 64 Q HN 0.722 nan 8.270 nan 0.000 0.445 65 H N 2.900 122.034 119.070 0.107 0.000 2.716 65 H HA 0.235 4.790 4.556 -0.003 0.000 0.260 65 H C 0.932 176.427 175.328 0.279 0.000 1.280 65 H CA -0.097 56.084 56.048 0.222 0.000 1.506 65 H CB 0.404 30.329 29.762 0.272 0.000 1.514 65 H HN 0.445 nan 8.280 nan 0.000 0.502 66 L N 1.131 122.587 121.223 0.389 0.000 2.079 66 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 66 L C 2.407 179.475 176.870 0.329 0.000 1.081 66 L CA 1.639 56.666 54.840 0.311 0.000 0.752 66 L CB -0.501 41.731 42.059 0.288 0.000 0.896 66 L HN 0.593 nan 8.230 nan 0.000 0.433 67 Y N 0.050 120.470 120.300 0.200 0.000 2.483 67 Y HA -0.152 4.396 4.550 -0.003 0.000 0.291 67 Y C 1.944 177.975 175.900 0.218 0.000 1.143 67 Y CA 0.733 58.927 58.100 0.157 0.000 1.289 67 Y CB -0.672 37.833 38.460 0.075 0.000 0.983 67 Y HN 0.197 nan 8.280 nan 0.000 0.556 68 E N 1.022 121.086 120.200 -0.227 0.000 2.472 68 E HA -0.059 4.290 4.350 -0.003 0.000 0.200 68 E C 2.284 178.889 176.600 0.008 0.000 1.046 68 E CA 0.405 56.673 56.400 -0.221 0.000 0.871 68 E CB -0.163 29.481 29.700 -0.093 0.000 0.806 68 E HN 0.761 nan 8.360 nan 0.000 0.533 69 G N 1.539 110.387 108.800 0.080 0.000 2.462 69 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.220 69 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.220 69 G C 1.525 176.477 174.900 0.086 0.000 1.121 69 G CA 0.722 45.877 45.100 0.091 0.000 0.758 69 G HN 0.342 nan 8.290 nan 0.000 0.559 70 A N -0.188 122.704 122.820 0.120 0.000 2.238 70 A HA 0.472 4.790 4.320 -0.003 0.000 0.208 70 A C 1.661 179.308 177.584 0.106 0.000 1.177 70 A CA 0.381 52.486 52.037 0.112 0.000 0.804 70 A CB -0.115 19.033 19.000 0.246 0.000 0.823 70 A HN 0.384 nan 8.150 nan 0.000 0.482 71 M N 0.029 119.686 119.600 0.096 0.000 2.911 71 M HA 0.242 4.721 4.480 -0.003 0.000 0.381 71 M C -0.349 175.984 176.300 0.056 0.000 1.287 71 M CA -0.091 55.262 55.300 0.088 0.000 0.858 71 M CB 0.607 33.193 32.600 -0.025 0.000 1.385 71 M HN 0.111 nan 8.290 nan 0.000 0.504 72 R N 1.178 121.715 120.500 0.061 0.000 2.410 72 R HA 0.605 4.944 4.340 -0.003 0.000 0.288 72 R C 0.879 177.209 176.300 0.050 0.000 1.051 72 R CA 0.126 56.262 56.100 0.059 0.000 1.021 72 R CB 0.863 31.196 30.300 0.055 0.000 1.032 72 R HN 0.455 nan 8.270 nan 0.000 0.481 73 A N 2.781 125.631 122.820 0.051 0.000 2.687 73 A HA -0.189 4.129 4.320 -0.003 0.000 0.299 73 A C 0.130 177.734 177.584 0.034 0.000 1.497 73 A CA 0.414 52.475 52.037 0.040 0.000 0.751 73 A CB -1.919 17.100 19.000 0.032 0.000 1.048 73 A HN 0.658 nan 8.150 nan 0.000 0.464 74 I N -0.241 120.349 120.570 0.034 0.000 2.396 74 I HA 0.147 4.315 4.170 -0.003 0.000 0.289 74 I C -0.808 175.319 176.117 0.017 0.000 1.056 74 I CA -2.102 59.211 61.300 0.023 0.000 1.365 74 I CB 1.134 39.137 38.000 0.004 0.000 1.407 74 I HN 0.096 nan 8.210 nan 0.000 0.509 75 P HA -0.204 nan 4.420 nan 0.000 0.216 75 P C 1.047 178.351 177.300 0.007 0.000 1.153 75 P CA 1.363 64.470 63.100 0.011 0.000 0.858 75 P CB 0.158 31.863 31.700 0.009 0.000 0.789 76 Q N -1.183 118.616 119.800 -0.003 0.000 2.437 76 Q HA -0.003 4.335 4.340 -0.003 0.000 0.210 76 Q C 1.564 177.561 176.000 -0.005 0.000 0.972 76 Q CA 0.863 56.660 55.803 -0.010 0.000 0.903 76 Q CB -0.521 28.201 28.738 -0.027 0.000 0.967 76 Q HN 0.304 nan 8.270 nan 0.000 0.486 77 L N -0.400 120.825 121.223 0.004 0.000 2.728 77 L HA 0.154 4.492 4.340 -0.003 0.000 0.238 77 L C 1.835 178.756 176.870 0.086 0.000 1.143 77 L CA -0.024 54.843 54.840 0.043 0.000 0.937 77 L CB 0.092 42.154 42.059 0.005 0.000 1.225 77 L HN 0.255 nan 8.230 nan 0.000 0.507 78 E N 1.690 121.918 120.200 0.046 0.000 2.031 78 E HA -0.106 4.242 4.350 -0.003 0.000 0.193 78 E C 0.577 177.190 176.600 0.023 0.000 0.994 78 E CA 0.953 57.374 56.400 0.035 0.000 0.800 78 E CB 0.394 30.105 29.700 0.019 0.000 0.752 78 E HN 0.349 nan 8.360 nan 0.000 0.447 79 R N 0.690 121.201 120.500 0.019 0.000 2.402 79 R HA 0.255 4.593 4.340 -0.003 0.000 0.290 79 R C -1.072 175.237 176.300 0.015 0.000 1.321 79 R CA -0.356 55.746 56.100 0.004 0.000 1.283 79 R CB 1.600 31.899 30.300 -0.003 0.000 1.111 79 R HN -0.005 nan 8.270 nan 0.000 0.578 80 V N -1.751 118.178 119.914 0.026 0.000 3.049 80 V HA 0.619 4.738 4.120 -0.003 0.000 0.309 80 V C 0.338 176.449 176.094 0.028 0.000 1.148 80 V CA -0.975 61.354 62.300 0.048 0.000 0.990 80 V CB 1.885 33.769 31.823 0.102 0.000 1.039 80 V HN 0.539 nan 8.190 nan 0.000 0.430 81 T N 0.433 115.012 114.554 0.041 0.000 2.770 81 T HA 0.379 4.728 4.350 -0.003 0.000 0.281 81 T C 0.988 175.742 174.700 0.089 0.000 0.981 81 T CA 0.282 62.403 62.100 0.035 0.000 0.955 81 T CB 0.779 69.681 68.868 0.057 0.000 1.060 81 T HN 0.922 nan 8.240 nan 0.000 0.531 82 M N 1.273 120.940 119.600 0.112 0.000 2.082 82 M HA -0.001 4.477 4.480 -0.003 0.000 0.258 82 M C 2.308 178.751 176.300 0.238 0.000 1.069 82 M CA 2.208 57.615 55.300 0.178 0.000 1.102 82 M CB -1.542 31.236 32.600 0.297 0.000 1.336 82 M HN 0.855 nan 8.290 nan 0.000 0.404 83 A N -1.242 121.682 122.820 0.174 0.000 1.902 83 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 83 A C 2.253 179.931 177.584 0.157 0.000 1.181 83 A CA 2.286 54.426 52.037 0.172 0.000 0.623 83 A CB -1.157 17.931 19.000 0.146 0.000 0.818 83 A HN 0.610 nan 8.150 nan 0.000 0.443 84 S N -1.826 113.955 115.700 0.135 0.000 2.383 84 S HA -0.178 4.291 4.470 -0.003 0.000 0.227 84 S C 1.519 176.177 174.600 0.098 0.000 1.026 84 S CA 1.242 59.498 58.200 0.093 0.000 0.981 84 S CB -0.486 62.760 63.200 0.076 0.000 0.818 84 S HN 0.798 nan 8.310 nan 0.000 0.472 85 W N 2.015 123.294 121.300 -0.034 0.000 2.355 85 W HA -0.074 4.585 4.660 -0.002 0.000 0.309 85 W C 1.903 178.377 176.519 -0.076 0.000 1.206 85 W CA 0.846 58.154 57.345 -0.062 0.000 1.284 85 W CB -0.509 28.907 29.460 -0.073 0.000 1.145 85 W HN 0.222 nan 8.180 nan 0.000 0.502 86 L N 1.370 122.746 121.223 0.256 0.000 2.046 86 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 86 L C 2.201 178.963 176.870 -0.181 0.000 1.077 86 L CA 2.284 57.145 54.840 0.035 0.000 0.747 86 L CB -1.146 41.043 42.059 0.217 0.000 0.896 86 L HN 0.096 nan 8.230 nan 0.000 0.432 87 E N -0.794 119.360 120.200 -0.077 0.000 2.085 87 E HA -0.189 4.159 4.350 -0.003 0.000 0.194 87 E C 2.075 178.556 176.600 -0.198 0.000 0.994 87 E CA 1.082 57.422 56.400 -0.100 0.000 0.801 87 E CB -0.567 29.116 29.700 -0.028 0.000 0.743 87 E HN 0.664 nan 8.360 nan 0.000 0.453 88 G N 0.688 109.335 108.800 -0.254 0.000 2.422 88 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.218 88 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.218 88 G C 1.728 176.343 174.900 -0.475 0.000 1.146 88 G CA 0.695 45.600 45.100 -0.326 0.000 0.769 88 G HN 0.123 nan 8.290 nan 0.000 0.547 89 V N 0.774 120.294 119.914 -0.656 0.000 2.379 89 V HA -0.048 4.071 4.120 -0.003 0.000 0.245 89 V C 2.885 178.669 176.094 -0.517 0.000 1.044 89 V CA 1.243 63.109 62.300 -0.723 0.000 1.036 89 V CB -0.338 30.853 31.823 -1.054 0.000 0.664 89 V HN 0.324 nan 8.190 nan 0.000 0.453 90 L N -0.494 120.467 121.223 -0.437 0.000 2.056 90 L HA -0.145 4.193 4.340 -0.003 0.000 0.207 90 L C 2.635 179.490 176.870 -0.025 0.000 1.078 90 L CA 1.816 56.443 54.840 -0.355 0.000 0.749 90 L CB -0.983 40.713 42.059 -0.605 0.000 0.901 90 L HN 0.329 nan 8.230 nan 0.000 0.433 91 T N -0.611 113.872 114.554 -0.119 0.000 2.708 91 T HA -0.177 4.171 4.350 -0.003 0.000 0.266 91 T C 2.072 176.627 174.700 -0.242 0.000 1.037 91 T CA 1.270 63.320 62.100 -0.085 0.000 1.146 91 T CB -0.131 68.663 68.868 -0.123 0.000 0.865 91 T HN 0.254 nan 8.240 nan 0.000 0.435 92 R N 1.100 121.304 120.500 -0.495 0.000 2.081 92 R HA -0.082 4.257 4.340 -0.003 0.000 0.235 92 R C 3.012 178.638 176.300 -1.124 0.000 1.131 92 R CA 1.736 57.244 56.100 -0.987 0.000 0.960 92 R CB -0.370 29.180 30.300 -1.251 0.000 0.856 92 R HN 0.497 nan 8.270 nan 0.000 0.436 93 S N 0.538 115.831 115.700 -0.678 0.000 2.368 93 S HA -0.067 4.402 4.470 -0.003 0.000 0.224 93 S C 2.257 176.960 174.600 0.170 0.000 1.029 93 S CA 0.879 58.833 58.200 -0.410 0.000 0.988 93 S CB -0.229 62.727 63.200 -0.406 0.000 0.838 93 S HN 0.350 nan 8.310 nan 0.000 0.462 94 A N 2.137 125.158 122.820 0.334 0.000 1.902 94 A HA 0.194 4.512 4.320 -0.003 0.000 0.217 94 A C 2.407 180.209 177.584 0.364 0.000 1.181 94 A CA 1.685 53.987 52.037 0.443 0.000 0.623 94 A CB -1.833 17.329 19.000 0.270 0.000 0.818 94 A HN 0.654 nan 8.150 nan 0.000 0.443 95 G N -1.230 107.633 108.800 0.105 0.000 2.459 95 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.217 95 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.217 95 G C 1.353 176.373 174.900 0.200 0.000 1.183 95 G CA 1.016 46.151 45.100 0.060 0.000 0.776 95 G HN 0.565 nan 8.290 nan 0.000 0.552 96 W N -0.092 121.244 121.300 0.060 0.000 2.342 96 W HA -0.002 4.657 4.660 -0.003 0.000 0.297 96 W C 2.224 178.901 176.519 0.263 0.000 1.213 96 W CA 0.144 57.515 57.345 0.044 0.000 1.251 96 W CB -1.336 27.975 29.460 -0.248 0.000 1.136 96 W HN 0.431 nan 8.180 nan 0.000 0.526 97 W N 1.271 122.877 121.300 0.509 0.000 2.381 97 W HA -0.180 4.478 4.660 -0.003 0.000 0.301 97 W C 2.665 179.365 176.519 0.302 0.000 1.205 97 W CA 2.297 59.956 57.345 0.524 0.000 1.285 97 W CB -0.700 29.164 29.460 0.673 0.000 1.133 97 W HN -0.192 nan 8.180 nan 0.000 0.521 98 R N 0.196 120.765 120.500 0.115 0.000 2.152 98 R HA -0.148 4.190 4.340 -0.003 0.000 0.232 98 R C 0.966 177.157 176.300 -0.182 0.000 1.117 98 R CA 1.891 57.852 56.100 -0.231 0.000 0.981 98 R CB -0.456 29.860 30.300 0.027 0.000 0.870 98 R HN 0.050 nan 8.270 nan 0.000 0.451 99 D N -1.093 119.302 120.400 -0.009 0.000 2.325 99 D HA 0.135 4.773 4.640 -0.003 0.000 0.225 99 D C 0.621 176.919 176.300 -0.002 0.000 1.096 99 D CA 0.841 54.846 54.000 0.008 0.000 0.844 99 D CB 0.726 41.575 40.800 0.083 0.000 0.925 99 D HN 0.444 nan 8.370 nan 0.000 0.513 100 G N 1.496 110.268 108.800 -0.046 0.000 2.160 100 G HA2 -0.360 3.599 3.960 -0.003 0.000 0.251 100 G HA3 -0.360 3.599 3.960 -0.003 0.000 0.251 100 G C 0.962 175.915 174.900 0.088 0.000 1.008 100 G CA 0.238 45.324 45.100 -0.023 0.000 0.724 100 G HN 0.374 nan 8.290 nan 0.000 0.514 101 K N -1.274 119.236 120.400 0.183 0.000 2.358 101 K HA 0.426 4.744 4.320 -0.003 0.000 0.200 101 K C 0.110 176.964 176.600 0.422 0.000 1.030 101 K CA -0.224 56.181 56.287 0.197 0.000 1.097 101 K CB 0.550 33.097 32.500 0.079 0.000 0.862 101 K HN 0.243 nan 8.250 nan 0.000 0.534 102 F N 0.638 120.774 119.950 0.310 0.000 2.505 102 F HA 0.330 4.855 4.527 -0.003 0.000 0.383 102 F C 0.250 176.450 175.800 0.667 0.000 1.509 102 F CA -1.066 57.216 58.000 0.470 0.000 1.101 102 F CB 0.464 39.832 39.000 0.613 0.000 1.367 102 F HN -0.114 nan 8.300 nan 0.000 0.523 103 G N 1.029 110.100 108.800 0.452 0.000 2.535 103 G HA2 0.357 4.315 3.960 -0.003 0.000 0.303 103 G HA3 0.357 4.315 3.960 -0.003 0.000 0.303 103 G C -1.731 173.201 174.900 0.054 0.000 1.237 103 G CA -1.276 44.011 45.100 0.312 0.000 0.986 103 G HN 0.029 nan 8.290 nan 0.000 0.494 104 P HA -0.097 nan 4.420 nan 0.000 0.217 104 P C 1.103 178.340 177.300 -0.104 0.000 1.148 104 P CA 1.146 64.030 63.100 -0.361 0.000 0.828 104 P CB 0.240 31.680 31.700 -0.433 0.000 0.783 105 D N -1.151 119.217 120.400 -0.054 0.000 2.144 105 D HA -0.094 4.545 4.640 -0.003 0.000 0.199 105 D C 1.977 178.282 176.300 0.009 0.000 0.984 105 D CA 0.971 54.962 54.000 -0.015 0.000 0.834 105 D CB -0.589 40.210 40.800 -0.002 0.000 0.955 105 D HN 0.025 nan 8.370 nan 0.000 0.465 106 V N 0.842 120.777 119.914 0.034 0.000 2.379 106 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 106 V C 2.367 178.474 176.094 0.021 0.000 1.044 106 V CA 0.821 63.151 62.300 0.050 0.000 1.036 106 V CB -0.213 31.681 31.823 0.119 0.000 0.664 106 V HN 0.069 nan 8.190 nan 0.000 0.453 107 I N 0.041 120.610 120.570 -0.001 0.000 2.264 107 I HA -0.207 3.961 4.170 -0.003 0.000 0.248 107 I C 2.554 178.693 176.117 0.036 0.000 1.111 107 I CA 1.495 62.811 61.300 0.027 0.000 1.382 107 I CB -0.684 37.404 38.000 0.146 0.000 1.060 107 I HN 0.203 nan 8.210 nan 0.000 0.418 108 R N 0.470 120.975 120.500 0.007 0.000 2.091 108 R HA -0.201 4.137 4.340 -0.003 0.000 0.238 108 R C 1.999 178.296 176.300 -0.006 0.000 1.136 108 R CA 1.577 57.669 56.100 -0.013 0.000 0.959 108 R CB -0.030 30.255 30.300 -0.024 0.000 0.856 108 R HN 0.296 nan 8.270 nan 0.000 0.437 109 E N -0.112 120.093 120.200 0.007 0.000 2.158 109 E HA -0.077 4.271 4.350 -0.003 0.000 0.191 109 E C 2.120 178.736 176.600 0.026 0.000 0.982 109 E CA 0.772 57.179 56.400 0.011 0.000 0.823 109 E CB -0.143 29.565 29.700 0.013 0.000 0.766 109 E HN 0.201 nan 8.360 nan 0.000 0.468 110 V N 1.906 121.848 119.914 0.046 0.000 2.295 110 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 110 V C 2.462 178.597 176.094 0.068 0.000 1.049 110 V CA 1.898 64.241 62.300 0.071 0.000 1.024 110 V CB -0.916 30.975 31.823 0.113 0.000 0.648 110 V HN 0.242 nan 8.190 nan 0.000 0.447 111 A N -0.204 122.652 122.820 0.061 0.000 1.902 111 A HA -0.257 4.061 4.320 -0.003 0.000 0.217 111 A C 2.419 180.001 177.584 -0.003 0.000 1.181 111 A CA 2.014 54.075 52.037 0.041 0.000 0.623 111 A CB -0.599 18.407 19.000 0.010 0.000 0.818 111 A HN 0.464 nan 8.150 nan 0.000 0.443 112 R N -0.505 119.984 120.500 -0.017 0.000 2.091 112 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 112 R C 2.299 178.596 176.300 -0.004 0.000 1.136 112 R CA 1.478 57.562 56.100 -0.027 0.000 0.959 112 R CB -0.348 29.937 30.300 -0.024 0.000 0.856 112 R HN 0.485 nan 8.270 nan 0.000 0.437 113 A N -0.099 122.730 122.820 0.014 0.000 1.872 113 A HA -0.066 4.252 4.320 -0.003 0.000 0.214 113 A C 2.209 179.813 177.584 0.034 0.000 1.187 113 A CA 1.300 53.351 52.037 0.023 0.000 0.614 113 A CB -0.363 18.654 19.000 0.029 0.000 0.826 113 A HN 0.210 nan 8.150 nan 0.000 0.442 114 V N 0.142 120.085 119.914 0.049 0.000 2.427 114 V HA -0.199 3.919 4.120 -0.003 0.000 0.248 114 V C 2.487 178.618 176.094 0.062 0.000 1.051 114 V CA 1.677 64.016 62.300 0.066 0.000 1.048 114 V CB -0.711 31.168 31.823 0.093 0.000 0.666 114 V HN 0.533 nan 8.190 nan 0.000 0.456 115 L N -0.871 120.377 121.223 0.041 0.000 2.109 115 L HA -0.122 4.217 4.340 -0.003 0.000 0.207 115 L C 2.384 179.267 176.870 0.022 0.000 1.086 115 L CA 0.932 55.790 54.840 0.030 0.000 0.760 115 L CB -0.450 41.592 42.059 -0.028 0.000 0.910 115 L HN 0.332 nan 8.230 nan 0.000 0.437 116 L N 0.305 121.535 121.223 0.013 0.000 2.056 116 L HA -0.209 4.130 4.340 -0.003 0.000 0.207 116 L C 2.497 179.379 176.870 0.021 0.000 1.078 116 L CA 1.792 56.637 54.840 0.009 0.000 0.749 116 L CB -0.607 41.454 42.059 0.003 0.000 0.901 116 L HN 0.299 nan 8.230 nan 0.000 0.433 117 E N -0.919 119.300 120.200 0.033 0.000 2.097 117 E HA -0.254 4.094 4.350 -0.003 0.000 0.196 117 E C 2.017 178.650 176.600 0.054 0.000 1.000 117 E CA 1.690 58.116 56.400 0.044 0.000 0.804 117 E CB -0.107 29.625 29.700 0.053 0.000 0.740 117 E HN 0.593 nan 8.360 nan 0.000 0.454 118 S N 0.739 116.476 115.700 0.061 0.000 2.353 118 S HA -0.158 4.311 4.470 -0.003 0.000 0.222 118 S C 1.997 176.634 174.600 0.061 0.000 1.035 118 S CA 1.299 59.544 58.200 0.076 0.000 1.025 118 S CB -0.336 62.917 63.200 0.087 0.000 0.902 118 S HN 0.285 nan 8.310 nan 0.000 0.440 119 L N 1.035 122.280 121.223 0.036 0.000 2.042 119 L HA -0.139 4.199 4.340 -0.003 0.000 0.210 119 L C 2.187 179.048 176.870 -0.014 0.000 1.076 119 L CA 1.175 56.020 54.840 0.009 0.000 0.749 119 L CB -0.575 41.482 42.059 -0.004 0.000 0.893 119 L HN 0.299 nan 8.230 nan 0.000 0.432 120 L N -0.648 120.574 121.223 -0.002 0.000 2.362 120 L HA -0.084 4.255 4.340 -0.003 0.000 0.219 120 L C 2.140 179.016 176.870 0.009 0.000 1.134 120 L CA 0.837 55.669 54.840 -0.014 0.000 0.807 120 L CB -0.668 41.393 42.059 0.004 0.000 0.927 120 L HN 0.304 nan 8.230 nan 0.000 0.447 121 G N -1.441 107.397 108.800 0.063 0.000 3.141 121 G HA2 0.293 4.251 3.960 -0.003 0.000 0.218 121 G HA3 0.293 4.251 3.960 -0.003 0.000 0.218 121 G C 1.190 176.226 174.900 0.227 0.000 1.170 121 G CA 0.395 45.590 45.100 0.158 0.000 0.769 121 G HN 0.434 nan 8.290 nan 0.000 0.546 122 G N 0.038 108.865 108.800 0.044 0.000 2.136 122 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.242 122 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.242 122 G C 0.249 175.218 174.900 0.114 0.000 0.989 122 G CA 0.128 45.215 45.100 -0.022 0.000 0.682 122 G HN 0.488 nan 8.290 nan 0.000 0.522 123 I N 1.739 122.373 120.570 0.107 0.000 2.325 123 I HA 0.347 4.516 4.170 -0.003 0.000 0.291 123 I C 1.669 177.830 176.117 0.073 0.000 1.019 123 I CA 0.298 61.662 61.300 0.107 0.000 1.302 123 I CB 1.436 39.504 38.000 0.114 0.000 1.401 123 I HN 0.227 nan 8.210 nan 0.000 0.485 124 T N -0.401 114.195 114.554 0.071 0.000 2.990 124 T HA 0.155 4.504 4.350 -0.003 0.000 0.250 124 T C 0.660 175.405 174.700 0.075 0.000 1.041 124 T CA 0.086 62.221 62.100 0.058 0.000 1.010 124 T CB 0.226 69.122 68.868 0.047 0.000 1.003 124 T HN 0.485 nan 8.240 nan 0.000 0.499 125 T N 1.721 116.319 114.554 0.072 0.000 2.886 125 T HA 0.673 5.021 4.350 -0.003 0.000 0.292 125 T C -1.251 173.494 174.700 0.075 0.000 1.012 125 T CA -0.536 61.609 62.100 0.075 0.000 0.982 125 T CB 2.406 71.276 68.868 0.003 0.000 1.018 125 T HN 0.043 nan 8.240 nan 0.000 0.451 126 V N 2.048 122.048 119.914 0.144 0.000 2.656 126 V HA 0.811 4.929 4.120 -0.003 0.000 0.307 126 V C -0.295 175.818 176.094 0.032 0.000 1.051 126 V CA -0.980 61.406 62.300 0.144 0.000 0.893 126 V CB 1.840 33.829 31.823 0.277 0.000 0.999 126 V HN 1.084 nan 8.190 nan 0.000 0.426 127 A N 2.851 125.651 122.820 -0.034 0.000 2.256 127 A HA 0.665 4.984 4.320 -0.003 0.000 0.317 127 A C -0.646 176.923 177.584 -0.025 0.000 1.318 127 A CA -0.371 51.617 52.037 -0.081 0.000 0.894 127 A CB 0.533 19.532 19.000 -0.002 0.000 1.165 127 A HN 0.814 nan 8.150 nan 0.000 0.525 128 D N 1.397 121.741 120.400 -0.094 0.000 2.177 128 D HA 0.329 4.967 4.640 -0.003 0.000 0.247 128 D C -0.195 176.169 176.300 0.107 0.000 1.063 128 D CA 0.130 54.175 54.000 0.074 0.000 0.867 128 D CB 0.976 41.952 40.800 0.293 0.000 1.168 128 D HN 0.511 nan 8.370 nan 0.000 0.445 129 Q N 2.997 122.887 119.800 0.150 0.000 2.413 129 Q HA 0.195 4.533 4.340 -0.003 0.000 0.258 129 Q C -1.495 174.723 176.000 0.363 0.000 1.037 129 Q CA -0.774 55.183 55.803 0.257 0.000 0.764 129 Q CB 0.537 29.424 28.738 0.248 0.000 1.217 129 Q HN 0.597 nan 8.270 nan 0.000 0.490 130 H N 3.944 123.128 119.070 0.191 0.000 2.519 130 H HA 0.262 4.816 4.556 -0.003 0.000 0.316 130 H C 0.189 175.545 175.328 0.048 0.000 1.065 130 H CA -0.618 55.455 56.048 0.042 0.000 1.264 130 H CB 0.874 30.627 29.762 -0.014 0.000 1.413 130 H HN 0.661 nan 8.280 nan 0.000 0.465 131 L N 2.829 123.846 121.223 -0.342 0.000 2.731 131 L HA 0.376 4.714 4.340 -0.003 0.000 0.240 131 L C -0.161 176.571 176.870 -0.230 0.000 1.120 131 L CA -0.161 54.642 54.840 -0.061 0.000 0.913 131 L CB -0.496 41.549 42.059 -0.024 0.000 1.213 131 L HN 0.364 nan 8.230 nan 0.000 0.515 132 F N 2.267 121.528 119.950 -1.149 0.000 2.468 132 F HA 0.475 5.000 4.527 -0.003 0.000 0.356 132 F C -0.738 174.434 175.800 -1.046 0.000 1.167 132 F CA -0.895 56.527 58.000 -0.963 0.000 1.135 132 F CB -0.070 38.161 39.000 -1.280 0.000 1.197 132 F HN -0.050 nan 8.300 nan 0.000 0.569 133 F N 6.690 126.286 119.950 -0.590 0.000 2.646 133 F HA 0.349 4.874 4.527 -0.003 0.000 0.336 133 F C -2.358 173.061 175.800 -0.634 0.000 1.437 133 F CA -2.107 55.607 58.000 -0.477 0.000 1.142 133 F CB 0.068 38.962 39.000 -0.178 0.000 1.530 133 F HN 0.275 nan 8.300 nan 0.000 0.591 134 P HA 0.512 nan 4.420 nan 0.000 0.274 134 P C 0.524 177.371 177.300 -0.754 0.000 1.231 134 P CA 0.272 62.647 63.100 -1.209 0.000 0.790 134 P CB 1.190 31.438 31.700 -2.420 0.000 0.951 135 G N 0.499 109.025 108.800 -0.457 0.000 2.483 135 G HA2 0.111 4.069 3.960 -0.003 0.000 0.521 135 G HA3 0.111 4.069 3.960 -0.003 0.000 0.521 135 G C 0.445 175.325 174.900 -0.034 0.000 1.278 135 G CA -0.166 44.900 45.100 -0.056 0.000 0.965 135 G HN 0.521 nan 8.290 nan 0.000 0.504 136 A N -0.932 121.906 122.820 0.031 0.000 2.218 136 A HA 0.618 4.936 4.320 -0.003 0.000 0.209 136 A C 1.436 179.015 177.584 -0.009 0.000 1.168 136 A CA 2.413 54.455 52.037 0.008 0.000 0.804 136 A CB -0.350 18.666 19.000 0.026 0.000 0.834 136 A HN 2.460 nan 8.150 nan 0.000 0.482 137 T N -4.286 110.265 114.554 -0.005 0.000 2.896 137 T HA 0.653 5.002 4.350 -0.003 0.000 0.297 137 T C -0.475 174.195 174.700 -0.050 0.000 1.108 137 T CA -0.127 61.954 62.100 -0.032 0.000 1.004 137 T CB 1.563 70.425 68.868 -0.009 0.000 1.159 137 T HN 0.768 nan 8.240 nan 0.000 0.499 138 A N 2.299 125.028 122.820 -0.153 0.000 2.410 138 A HA 0.480 4.798 4.320 -0.003 0.000 0.292 138 A C 0.295 177.831 177.584 -0.079 0.000 1.232 138 A CA -0.358 51.532 52.037 -0.245 0.000 0.893 138 A CB -0.592 17.893 19.000 -0.859 0.000 1.131 138 A HN 0.870 nan 8.150 nan 0.000 0.530 139 D N 1.595 122.104 120.400 0.181 0.000 2.398 139 D HA 0.191 4.830 4.640 -0.003 0.000 0.247 139 D C 1.220 177.592 176.300 0.120 0.000 1.227 139 D CA 0.424 54.481 54.000 0.095 0.000 0.980 139 D CB 0.935 41.740 40.800 0.010 0.000 1.106 139 D HN 0.456 nan 8.370 nan 0.000 0.493 140 S N 0.631 116.307 115.700 -0.041 0.000 2.871 140 S HA 0.018 4.487 4.470 -0.003 0.000 0.254 140 S C 1.169 175.742 174.600 -0.045 0.000 1.088 140 S CA -0.284 57.937 58.200 0.035 0.000 1.166 140 S CB -0.799 62.411 63.200 0.017 0.000 0.826 140 S HN 0.405 nan 8.310 nan 0.000 0.471 141 Y N 1.416 121.729 120.300 0.022 0.000 2.128 141 Y HA -0.099 4.449 4.550 -0.003 0.000 0.284 141 Y C 2.331 178.094 175.900 -0.227 0.000 1.154 141 Y CA 1.125 59.079 58.100 -0.244 0.000 1.149 141 Y CB -0.407 37.628 38.460 -0.708 0.000 0.976 141 Y HN 0.366 nan 8.280 nan 0.000 0.505 142 I N 0.195 120.846 120.570 0.135 0.000 2.202 142 I HA -0.258 3.910 4.170 -0.003 0.000 0.242 142 I C 1.601 177.719 176.117 0.001 0.000 1.091 142 I CA 1.608 62.972 61.300 0.108 0.000 1.368 142 I CB -1.359 36.775 38.000 0.224 0.000 1.058 142 I HN 0.234 nan 8.210 nan 0.000 0.410 143 D N 1.667 122.086 120.400 0.031 0.000 2.133 143 D HA -0.174 4.465 4.640 -0.003 0.000 0.195 143 D C 2.276 178.543 176.300 -0.055 0.000 0.997 143 D CA 1.668 55.652 54.000 -0.027 0.000 0.840 143 D CB -0.172 40.725 40.800 0.162 0.000 0.947 143 D HN 0.367 nan 8.370 nan 0.000 0.452 144 A N 0.469 123.266 122.820 -0.039 0.000 1.877 144 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 144 A C 2.367 179.902 177.584 -0.081 0.000 1.186 144 A CA 2.493 54.498 52.037 -0.055 0.000 0.620 144 A CB -1.305 17.660 19.000 -0.059 0.000 0.822 144 A HN 0.400 nan 8.150 nan 0.000 0.443 145 T N -1.343 113.168 114.554 -0.070 0.000 2.788 145 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 145 T C 1.814 176.314 174.700 -0.335 0.000 1.044 145 T CA 1.526 63.551 62.100 -0.125 0.000 1.139 145 T CB -0.614 68.302 68.868 0.080 0.000 0.867 145 T HN 0.341 nan 8.240 nan 0.000 0.454 146 I N 1.315 121.766 120.570 -0.199 0.000 2.315 146 I HA -0.112 4.056 4.170 -0.003 0.000 0.248 146 I C 2.841 178.835 176.117 -0.205 0.000 1.117 146 I CA 1.502 62.662 61.300 -0.233 0.000 1.404 146 I CB -0.395 37.402 38.000 -0.339 0.000 1.071 146 I HN 0.344 nan 8.210 nan 0.000 0.419 147 E N 1.061 121.176 120.200 -0.143 0.000 2.051 147 E HA -0.209 4.139 4.350 -0.003 0.000 0.192 147 E C 2.384 178.920 176.600 -0.107 0.000 0.991 147 E CA 1.347 57.700 56.400 -0.078 0.000 0.799 147 E CB -0.226 29.452 29.700 -0.036 0.000 0.748 147 E HN 0.506 nan 8.360 nan 0.000 0.449 148 A N 1.563 124.294 122.820 -0.147 0.000 1.883 148 A HA -0.181 4.137 4.320 -0.003 0.000 0.217 148 A C 2.416 179.883 177.584 -0.194 0.000 1.186 148 A CA 1.928 53.875 52.037 -0.149 0.000 0.624 148 A CB -0.853 18.056 19.000 -0.151 0.000 0.822 148 A HN 0.305 nan 8.150 nan 0.000 0.444 149 A N -0.344 122.268 122.820 -0.346 0.000 1.877 149 A HA -0.126 4.192 4.320 -0.003 0.000 0.216 149 A C 2.476 179.968 177.584 -0.154 0.000 1.186 149 A CA 2.762 54.587 52.037 -0.353 0.000 0.620 149 A CB -1.509 17.040 19.000 -0.751 0.000 0.822 149 A HN 0.821 nan 8.150 nan 0.000 0.443 150 T N -2.280 112.204 114.554 -0.115 0.000 2.821 150 T HA -0.151 4.197 4.350 -0.003 0.000 0.267 150 T C 1.373 176.054 174.700 -0.031 0.000 1.046 150 T CA 1.551 63.628 62.100 -0.037 0.000 1.139 150 T CB -0.526 68.341 68.868 -0.003 0.000 0.871 150 T HN 0.343 nan 8.240 nan 0.000 0.454 151 D N 1.540 121.913 120.400 -0.045 0.000 2.123 151 D HA -0.007 4.631 4.640 -0.003 0.000 0.196 151 D C 2.056 178.338 176.300 -0.031 0.000 0.992 151 D CA 0.903 54.883 54.000 -0.032 0.000 0.833 151 D CB -0.351 40.427 40.800 -0.036 0.000 0.954 151 D HN 0.390 nan 8.370 nan 0.000 0.455 152 L N -0.882 120.315 121.223 -0.043 0.000 2.240 152 L HA 0.088 4.427 4.340 -0.003 0.000 0.211 152 L C 1.652 178.510 176.870 -0.021 0.000 1.106 152 L CA 0.789 55.610 54.840 -0.033 0.000 0.793 152 L CB -0.188 41.846 42.059 -0.042 0.000 0.927 152 L HN 0.199 nan 8.230 nan 0.000 0.446 153 G N 0.691 109.481 108.800 -0.017 0.000 2.132 153 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.234 153 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.234 153 G C 0.139 175.048 174.900 0.015 0.000 0.989 153 G CA 0.019 45.119 45.100 -0.000 0.000 0.676 153 G HN 0.282 nan 8.290 nan 0.000 0.522 154 I N 0.559 121.138 120.570 0.015 0.000 2.472 154 I HA 0.485 4.654 4.170 -0.003 0.000 0.290 154 I C 1.059 177.239 176.117 0.106 0.000 1.016 154 I CA -1.101 60.229 61.300 0.050 0.000 1.348 154 I CB 0.598 38.626 38.000 0.046 0.000 1.417 154 I HN 0.211 nan 8.210 nan 0.000 0.521 155 R N 5.826 126.407 120.500 0.135 0.000 2.543 155 R HA 0.255 4.594 4.340 -0.003 0.000 0.277 155 R C -1.674 174.816 176.300 0.316 0.000 1.074 155 R CA -0.012 56.200 56.100 0.187 0.000 1.076 155 R CB 0.633 31.021 30.300 0.147 0.000 0.993 155 R HN 0.521 nan 8.270 nan 0.000 0.459 156 F N 3.575 123.604 119.950 0.132 0.000 2.588 156 F HA 0.334 4.859 4.527 -0.003 0.000 0.318 156 F C -1.181 174.750 175.800 0.219 0.000 1.155 156 F CA -0.562 57.524 58.000 0.144 0.000 0.967 156 F CB 1.474 40.513 39.000 0.065 0.000 1.236 156 F HN 0.553 nan 8.300 nan 0.000 0.455 157 H N 4.029 122.760 119.070 -0.564 0.000 2.466 157 H HA 0.748 5.303 4.556 -0.003 0.000 0.338 157 H C -0.891 173.989 175.328 -0.746 0.000 1.091 157 H CA -1.072 54.705 56.048 -0.452 0.000 1.207 157 H CB 1.960 31.592 29.762 -0.216 0.000 1.466 157 H HN 0.704 nan 8.280 nan 0.000 0.493 158 A N 2.684 125.286 122.820 -0.363 0.000 2.277 158 A HA 0.549 4.867 4.320 -0.003 0.000 0.318 158 A C 0.009 177.587 177.584 -0.010 0.000 1.339 158 A CA -0.643 51.262 52.037 -0.219 0.000 0.875 158 A CB 0.257 19.215 19.000 -0.070 0.000 1.158 158 A HN 0.762 nan 8.150 nan 0.000 0.514 159 A N 3.675 126.535 122.820 0.067 0.000 2.506 159 A HA 0.440 4.759 4.320 -0.003 0.000 0.320 159 A C 0.660 178.320 177.584 0.127 0.000 1.424 159 A CA -0.561 51.537 52.037 0.101 0.000 1.044 159 A CB -0.161 18.934 19.000 0.160 0.000 1.140 159 A HN 0.732 nan 8.150 nan 0.000 0.538 160 R N 1.984 122.538 120.500 0.091 0.000 2.480 160 R HA 0.140 4.478 4.340 -0.003 0.000 0.303 160 R C -0.028 176.401 176.300 0.216 0.000 0.985 160 R CA 0.632 56.846 56.100 0.191 0.000 1.051 160 R CB 0.338 30.699 30.300 0.102 0.000 0.935 160 R HN 0.661 nan 8.270 nan 0.000 0.410 161 S N 1.494 117.394 115.700 0.333 0.000 2.759 161 S HA 0.759 5.227 4.470 -0.003 0.000 0.310 161 S C -1.111 173.671 174.600 0.304 0.000 1.123 161 S CA -0.177 58.188 58.200 0.274 0.000 0.959 161 S CB 1.161 64.494 63.200 0.220 0.000 1.172 161 S HN 0.765 nan 8.310 nan 0.000 0.539 162 S N 0.689 116.512 115.700 0.205 0.000 2.611 162 S HA 0.579 5.048 4.470 -0.003 0.000 0.268 162 S C -1.585 173.087 174.600 0.120 0.000 1.156 162 S CA -0.967 57.337 58.200 0.173 0.000 0.817 162 S CB 0.936 64.205 63.200 0.116 0.000 1.122 162 S HN 0.610 nan 8.310 nan 0.000 0.466 163 M N 2.359 122.032 119.600 0.122 0.000 2.022 163 M HA 0.314 4.792 4.480 -0.003 0.000 0.298 163 M C 0.224 176.593 176.300 0.116 0.000 0.909 163 M CA -0.502 54.877 55.300 0.132 0.000 0.914 163 M CB 1.684 34.362 32.600 0.129 0.000 1.486 163 M HN 1.005 nan 8.290 nan 0.000 0.415 164 T N -0.661 113.948 114.554 0.091 0.000 3.040 164 T HA 0.244 4.592 4.350 -0.003 0.000 0.250 164 T C 0.197 174.935 174.700 0.065 0.000 1.058 164 T CA -0.094 62.037 62.100 0.051 0.000 0.988 164 T CB 0.339 69.203 68.868 -0.006 0.000 0.993 164 T HN 0.417 nan 8.240 nan 0.000 0.519 165 L N 2.908 124.191 121.223 0.100 0.000 2.277 165 L HA 0.741 5.079 4.340 -0.003 0.000 0.284 165 L C 0.432 177.355 176.870 0.090 0.000 1.028 165 L CA -0.647 54.247 54.840 0.090 0.000 0.835 165 L CB 0.535 42.654 42.059 0.100 0.000 1.215 165 L HN 0.248 nan 8.230 nan 0.000 0.425 166 G N 2.749 111.587 108.800 0.062 0.000 2.527 166 G HA2 0.106 4.064 3.960 -0.003 0.000 0.248 166 G HA3 0.106 4.064 3.960 -0.003 0.000 0.248 166 G C 0.571 175.487 174.900 0.026 0.000 1.231 166 G CA -0.301 44.831 45.100 0.053 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.570 167 K N 0.133 120.537 120.400 0.007 0.000 2.218 167 K HA -0.186 4.133 4.320 -0.003 0.000 0.205 167 K C 2.543 179.107 176.600 -0.061 0.000 1.046 167 K CA 1.886 58.137 56.287 -0.061 0.000 0.933 167 K CB -0.128 32.313 32.500 -0.099 0.000 0.728 167 K HN 0.523 nan 8.250 nan 0.000 0.454 168 S N 0.769 116.451 115.700 -0.030 0.000 2.400 168 S HA -0.175 4.294 4.470 -0.003 0.000 0.232 168 S C 0.999 175.583 174.600 -0.026 0.000 1.025 168 S CA 1.367 59.550 58.200 -0.027 0.000 0.993 168 S CB -0.301 62.891 63.200 -0.013 0.000 0.808 168 S HN 0.629 nan 8.310 nan 0.000 0.478 169 E N -0.050 120.137 120.200 -0.021 0.000 2.789 169 E HA 0.527 4.876 4.350 -0.003 0.000 0.208 169 E C 0.826 177.400 176.600 -0.044 0.000 0.988 169 E CA -0.035 56.348 56.400 -0.028 0.000 1.092 169 E CB 0.266 29.958 29.700 -0.013 0.000 1.066 169 E HN 0.521 nan 8.360 nan 0.000 0.465 170 G N 0.471 109.249 108.800 -0.036 0.000 2.211 170 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.201 170 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.201 170 G C 0.536 175.457 174.900 0.035 0.000 0.997 170 G CA -0.480 44.607 45.100 -0.021 0.000 0.652 170 G HN 0.565 nan 8.290 nan 0.000 0.500 171 G N -0.452 108.365 108.800 0.027 0.000 2.503 171 G HA2 0.498 4.456 3.960 -0.003 0.000 0.257 171 G HA3 0.498 4.456 3.960 -0.003 0.000 0.257 171 G C -0.313 174.659 174.900 0.121 0.000 1.214 171 G CA -0.639 44.513 45.100 0.087 0.000 0.839 171 G HN 0.269 nan 8.290 nan 0.000 0.559 172 F N 1.510 121.461 119.950 0.000 0.000 2.560 172 F HA 0.410 4.935 4.527 -0.002 0.000 0.338 172 F C 0.763 176.643 175.800 0.133 0.000 1.201 172 F CA -0.383 57.653 58.000 0.058 0.000 1.291 172 F CB 0.405 39.432 39.000 0.045 0.000 1.627 172 F HN 0.561 nan 8.300 nan 0.000 0.588 173 C N 0.685 120.072 119.300 0.145 0.000 3.283 173 C HA 0.430 4.888 4.460 -0.003 0.000 0.359 173 C C -1.320 173.740 174.990 0.117 0.000 1.160 173 C CA -1.070 58.028 59.018 0.134 0.000 1.232 173 C CB 0.570 28.413 27.740 0.172 0.000 1.571 173 C HN 0.545 nan 8.230 nan 0.000 0.522 174 D N 2.688 123.197 120.400 0.181 0.000 2.313 174 D HA 0.336 4.975 4.640 -0.003 0.000 0.247 174 D C 0.297 176.714 176.300 0.194 0.000 1.094 174 D CA -0.213 53.893 54.000 0.177 0.000 0.925 174 D CB 0.753 41.679 40.800 0.210 0.000 1.188 174 D HN 0.572 nan 8.370 nan 0.000 0.430 175 D N 0.365 120.820 120.400 0.091 0.000 2.392 175 D HA -0.064 4.574 4.640 -0.003 0.000 0.228 175 D C 1.606 177.906 176.300 -0.001 0.000 1.003 175 D CA 0.152 54.184 54.000 0.053 0.000 0.917 175 D CB -0.057 40.757 40.800 0.023 0.000 0.890 175 D HN 0.352 nan 8.370 nan 0.000 0.532 176 L N -0.782 120.409 121.223 -0.054 0.000 2.093 176 L HA -0.129 4.210 4.340 -0.003 0.000 0.208 176 L C 1.233 177.854 176.870 -0.415 0.000 1.085 176 L CA 1.288 55.955 54.840 -0.290 0.000 0.755 176 L CB -0.055 41.710 42.059 -0.489 0.000 0.904 176 L HN -0.059 nan 8.230 nan 0.000 0.435 177 F N -1.001 118.920 119.950 -0.049 0.000 2.776 177 F HA 0.130 4.656 4.527 -0.002 0.000 0.300 177 F C 0.834 176.613 175.800 -0.035 0.000 1.116 177 F CA -0.327 57.635 58.000 -0.064 0.000 1.375 177 F CB -0.215 38.773 39.000 -0.019 0.000 1.109 177 F HN -0.265 nan 8.300 nan 0.000 0.585 178 V N 1.927 121.911 119.914 0.117 0.000 2.439 178 V HA 0.060 4.179 4.120 -0.003 0.000 0.271 178 V C 0.103 176.209 176.094 0.020 0.000 1.040 178 V CA -0.620 61.726 62.300 0.077 0.000 1.002 178 V CB 0.157 32.020 31.823 0.067 0.000 1.000 178 V HN 0.163 nan 8.190 nan 0.000 0.477 179 E N 6.314 126.523 120.200 0.016 0.000 2.242 179 E HA 0.396 4.744 4.350 -0.003 0.000 0.275 179 E C -2.470 174.116 176.600 -0.023 0.000 1.002 179 E CA -1.963 54.425 56.400 -0.020 0.000 0.841 179 E CB 1.188 30.863 29.700 -0.042 0.000 1.109 179 E HN 0.471 nan 8.360 nan 0.000 0.394 180 P HA -0.080 nan 4.420 nan 0.000 0.269 180 P C 0.680 177.950 177.300 -0.050 0.000 1.209 180 P CA 0.007 63.087 63.100 -0.033 0.000 0.776 180 P CB 0.632 32.313 31.700 -0.031 0.000 0.876 181 V N 1.849 121.728 119.914 -0.058 0.000 2.332 181 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 181 V C 1.625 177.664 176.094 -0.092 0.000 1.055 181 V CA 2.117 64.358 62.300 -0.097 0.000 1.038 181 V CB -0.921 30.839 31.823 -0.105 0.000 0.651 181 V HN 0.564 nan 8.190 nan 0.000 0.450 182 D N -0.555 119.809 120.400 -0.060 0.000 2.178 182 D HA -0.163 4.475 4.640 -0.003 0.000 0.201 182 D C 2.286 178.566 176.300 -0.033 0.000 0.980 182 D CA 1.135 55.109 54.000 -0.042 0.000 0.842 182 D CB -0.291 40.493 40.800 -0.027 0.000 0.948 182 D HN 0.360 nan 8.370 nan 0.000 0.472 183 R N 0.602 121.076 120.500 -0.042 0.000 2.081 183 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 183 R C 2.036 178.311 176.300 -0.042 0.000 1.131 183 R CA 1.019 57.090 56.100 -0.048 0.000 0.960 183 R CB -0.209 30.047 30.300 -0.072 0.000 0.856 183 R HN 0.024 nan 8.270 nan 0.000 0.436 184 V N 0.397 120.279 119.914 -0.054 0.000 2.295 184 V HA -0.226 3.893 4.120 -0.003 0.000 0.246 184 V C 2.448 178.583 176.094 0.067 0.000 1.049 184 V CA 1.697 63.987 62.300 -0.018 0.000 1.024 184 V CB -0.338 31.462 31.823 -0.038 0.000 0.648 184 V HN 0.189 nan 8.190 nan 0.000 0.447 185 V N -0.290 119.633 119.914 0.015 0.000 2.287 185 V HA -0.366 3.753 4.120 -0.003 0.000 0.248 185 V C 2.458 178.588 176.094 0.059 0.000 1.053 185 V CA 2.495 64.832 62.300 0.062 0.000 1.027 185 V CB -0.724 31.089 31.823 -0.017 0.000 0.646 185 V HN 0.619 nan 8.190 nan 0.000 0.447 186 Q N -0.737 119.083 119.800 0.035 0.000 2.096 186 Q HA -0.293 4.045 4.340 -0.003 0.000 0.204 186 Q C 2.367 178.402 176.000 0.057 0.000 0.982 186 Q CA 2.237 58.060 55.803 0.033 0.000 0.850 186 Q CB -0.300 28.454 28.738 0.026 0.000 0.901 186 Q HN 0.826 nan 8.270 nan 0.000 0.422 187 H N -0.924 118.118 119.070 -0.047 0.000 2.357 187 H HA -0.129 4.425 4.556 -0.003 0.000 0.301 187 H C 2.056 177.361 175.328 -0.039 0.000 1.082 187 H CA 1.426 57.439 56.048 -0.059 0.000 1.342 187 H CB 0.084 29.765 29.762 -0.135 0.000 1.389 187 H HN 0.437 nan 8.280 nan 0.000 0.511 188 C N 0.822 120.077 119.300 -0.075 0.000 2.413 188 C HA -0.139 4.320 4.460 -0.003 0.000 0.276 188 C C 3.007 177.878 174.990 -0.198 0.000 1.248 188 C CA 0.645 59.575 59.018 -0.146 0.000 1.742 188 C CB -1.080 26.655 27.740 -0.008 0.000 2.017 188 C HN 0.505 nan 8.230 nan 0.000 0.481 189 L N 0.904 122.030 121.223 -0.162 0.000 2.012 189 L HA -0.099 4.239 4.340 -0.003 0.000 0.210 189 L C 2.839 179.588 176.870 -0.202 0.000 1.073 189 L CA 1.902 56.591 54.840 -0.252 0.000 0.748 189 L CB -1.218 40.752 42.059 -0.150 0.000 0.891 189 L HN 0.501 nan 8.230 nan 0.000 0.431 190 G N -0.026 108.700 108.800 -0.124 0.000 2.418 190 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.217 190 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.217 190 G C 1.636 176.471 174.900 -0.107 0.000 1.158 190 G CA 0.573 45.619 45.100 -0.089 0.000 0.771 190 G HN 0.229 nan 8.290 nan 0.000 0.545 191 L N 0.023 121.160 121.223 -0.144 0.000 2.046 191 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 191 L C 2.843 179.724 176.870 0.018 0.000 1.077 191 L CA 0.640 55.467 54.840 -0.021 0.000 0.747 191 L CB -0.354 41.641 42.059 -0.106 0.000 0.896 191 L HN 0.194 nan 8.230 nan 0.000 0.432 192 I N 0.013 120.520 120.570 -0.105 0.000 2.142 192 I HA -0.328 3.840 4.170 -0.003 0.000 0.240 192 I C 2.277 178.384 176.117 -0.016 0.000 1.078 192 I CA 1.699 62.938 61.300 -0.103 0.000 1.343 192 I CB -0.363 37.442 38.000 -0.325 0.000 1.046 192 I HN 0.293 nan 8.210 nan 0.000 0.405 193 D N 0.393 120.752 120.400 -0.068 0.000 2.123 193 D HA -0.289 4.349 4.640 -0.003 0.000 0.196 193 D C 2.184 178.450 176.300 -0.055 0.000 0.992 193 D CA 1.605 55.591 54.000 -0.024 0.000 0.833 193 D CB -0.002 40.779 40.800 -0.032 0.000 0.954 193 D HN 0.322 nan 8.370 nan 0.000 0.455 194 Q N -2.034 117.682 119.800 -0.141 0.000 2.096 194 Q HA -0.112 4.226 4.340 -0.003 0.000 0.197 194 Q C 1.097 176.878 176.000 -0.366 0.000 0.964 194 Q CA 1.026 56.626 55.803 -0.339 0.000 0.838 194 Q CB 0.076 28.449 28.738 -0.608 0.000 0.906 194 Q HN 0.410 nan 8.270 nan 0.000 0.444 195 Y N -1.894 118.425 120.300 0.033 0.000 2.526 195 Y HA 0.186 4.734 4.550 -0.003 0.000 0.265 195 Y C 0.168 176.102 175.900 0.056 0.000 1.092 195 Y CA -0.358 57.769 58.100 0.044 0.000 1.277 195 Y CB 0.137 38.628 38.460 0.051 0.000 1.228 195 Y HN 0.127 nan 8.280 nan 0.000 0.507 196 H N 2.252 121.383 119.070 0.102 0.000 2.929 196 H HA 0.165 4.719 4.556 -0.003 0.000 0.317 196 H C -0.533 174.810 175.328 0.024 0.000 1.031 196 H CA 0.340 56.409 56.048 0.035 0.000 1.466 196 H CB 0.414 30.177 29.762 0.003 0.000 1.482 196 H HN 0.197 nan 8.280 nan 0.000 0.561 197 E N 7.532 127.465 120.200 -0.445 0.000 2.256 197 E HA 0.127 4.475 4.350 -0.003 0.000 0.243 197 E C -1.948 174.379 176.600 -0.455 0.000 0.925 197 E CA -1.767 54.449 56.400 -0.307 0.000 0.748 197 E CB 1.332 30.948 29.700 -0.141 0.000 1.206 197 E HN 0.652 nan 8.360 nan 0.000 0.428 198 P HA -0.112 nan 4.420 nan 0.000 0.236 198 P C 0.094 177.315 177.300 -0.132 0.000 1.177 198 P CA 0.514 63.466 63.100 -0.246 0.000 0.773 198 P CB 0.240 31.932 31.700 -0.014 0.000 0.878 199 E N 1.435 121.566 120.200 -0.115 0.000 2.392 199 E HA 0.176 4.525 4.350 -0.003 0.000 0.259 199 E C -2.426 174.087 176.600 -0.146 0.000 1.108 199 E CA -2.324 54.018 56.400 -0.097 0.000 0.916 199 E CB -0.808 28.859 29.700 -0.055 0.000 0.989 199 E HN 0.050 nan 8.360 nan 0.000 0.432 200 P HA -0.058 nan 4.420 nan 0.000 0.266 200 P C -0.554 176.484 177.300 -0.437 0.000 1.195 200 P CA 0.118 62.918 63.100 -0.501 0.000 0.768 200 P CB -0.089 31.146 31.700 -0.774 0.000 0.838 201 F N -1.113 118.833 119.950 -0.006 0.000 2.840 201 F HA -0.174 4.352 4.527 -0.003 0.000 0.310 201 F C 1.261 177.057 175.800 -0.007 0.000 0.688 201 F CA 0.827 58.826 58.000 -0.001 0.000 1.286 201 F CB -2.667 36.334 39.000 0.001 0.000 1.612 201 F HN 0.415 nan 8.300 nan 0.000 0.335 202 G N 0.640 109.480 108.800 0.067 0.000 2.353 202 G HA2 0.288 4.247 3.960 -0.003 0.000 0.239 202 G HA3 0.288 4.247 3.960 -0.003 0.000 0.239 202 G C 0.913 175.837 174.900 0.040 0.000 1.295 202 G CA -0.179 44.928 45.100 0.011 0.000 0.884 202 G HN 0.172 nan 8.290 nan 0.000 0.537 203 M N 1.242 120.869 119.600 0.044 0.000 2.492 203 M HA 0.145 4.623 4.480 -0.003 0.000 0.255 203 M C 0.216 176.571 176.300 0.092 0.000 1.139 203 M CA 0.631 55.979 55.300 0.080 0.000 1.096 203 M CB 0.503 33.151 32.600 0.080 0.000 1.360 203 M HN 0.195 nan 8.290 nan 0.000 0.480 204 V N 1.162 121.096 119.914 0.034 0.000 2.577 204 V HA 0.477 4.596 4.120 -0.003 0.000 0.303 204 V C -0.364 175.660 176.094 -0.117 0.000 1.042 204 V CA -0.835 61.487 62.300 0.038 0.000 0.872 204 V CB 2.717 34.608 31.823 0.114 0.000 0.998 204 V HN 0.228 nan 8.190 nan 0.000 0.423 205 R N 4.061 124.414 120.500 -0.244 0.000 2.744 205 R HA 0.673 5.011 4.340 -0.003 0.000 0.279 205 R C -1.589 174.671 176.300 -0.067 0.000 0.977 205 R CA -0.937 55.017 56.100 -0.243 0.000 0.906 205 R CB 2.610 32.506 30.300 -0.672 0.000 1.197 205 R HN 0.442 nan 8.270 nan 0.000 0.463 206 I N 1.615 122.309 120.570 0.207 0.000 2.412 206 I HA 0.517 4.685 4.170 -0.003 0.000 0.296 206 I C 0.221 176.303 176.117 -0.057 0.000 0.987 206 I CA -0.500 60.805 61.300 0.009 0.000 1.180 206 I CB 1.392 39.372 38.000 -0.034 0.000 1.340 206 I HN 0.714 nan 8.210 nan 0.000 0.455 207 A N 6.893 129.701 122.820 -0.020 0.000 2.387 207 A HA 0.899 5.217 4.320 -0.003 0.000 0.303 207 A C -0.946 176.543 177.584 -0.158 0.000 1.145 207 A CA -0.653 51.377 52.037 -0.012 0.000 0.801 207 A CB 1.531 20.674 19.000 0.239 0.000 1.342 207 A HN 0.619 nan 8.150 nan 0.000 0.440 208 L N 0.990 122.034 121.223 -0.299 0.000 2.280 208 L HA 0.635 4.973 4.340 -0.003 0.000 0.287 208 L C 0.485 177.157 176.870 -0.330 0.000 1.023 208 L CA -0.336 54.104 54.840 -0.666 0.000 0.819 208 L CB 1.705 42.975 42.059 -1.315 0.000 1.212 208 L HN 0.831 nan 8.230 nan 0.000 0.420 209 G N 3.376 112.093 108.800 -0.137 0.000 4.465 209 G HA2 0.454 4.413 3.960 -0.003 0.000 0.330 209 G HA3 0.454 4.413 3.960 -0.003 0.000 0.330 209 G C -2.795 172.184 174.900 0.132 0.000 1.475 209 G CA -1.047 44.094 45.100 0.069 0.000 0.955 209 G HN 0.265 nan 8.290 nan 0.000 0.516 210 P HA 0.022 nan 4.420 nan 0.000 0.266 210 P C 1.282 178.617 177.300 0.059 0.000 1.193 210 P CA -0.392 62.706 63.100 -0.003 0.000 0.770 210 P CB 1.275 32.644 31.700 -0.552 0.000 0.836 211 C N 2.440 121.819 119.300 0.133 0.000 2.429 211 C HA 0.186 4.644 4.460 -0.003 0.000 0.277 211 C C 1.206 176.446 174.990 0.415 0.000 1.262 211 C CA 1.939 61.096 59.018 0.231 0.000 1.733 211 C CB -1.742 26.028 27.740 0.050 0.000 2.010 211 C HN 0.771 nan 8.230 nan 0.000 0.483 212 G N -2.328 106.733 108.800 0.435 0.000 2.324 212 G HA2 0.272 4.230 3.960 -0.003 0.000 0.293 212 G HA3 0.272 4.230 3.960 -0.003 0.000 0.293 212 G C 0.104 175.193 174.900 0.314 0.000 1.297 212 G CA 0.118 45.486 45.100 0.446 0.000 0.853 212 G HN 0.148 nan 8.290 nan 0.000 0.535 213 V N 0.653 120.551 119.914 -0.026 0.000 2.332 213 V HA -0.060 4.058 4.120 -0.003 0.000 0.248 213 V C -0.210 175.653 176.094 -0.386 0.000 1.055 213 V CA 2.618 64.630 62.300 -0.479 0.000 1.038 213 V CB -1.006 30.359 31.823 -0.763 0.000 0.651 213 V HN 0.571 nan 8.190 nan 0.000 0.450 214 P HA -0.007 nan 4.420 nan 0.000 0.245 214 P C 0.317 177.232 177.300 -0.642 0.000 1.212 214 P CA 1.091 63.797 63.100 -0.657 0.000 0.774 214 P CB -0.105 30.990 31.700 -1.007 0.000 0.999 215 Y N -2.283 118.043 120.300 0.044 0.000 2.448 215 Y HA 0.301 4.849 4.550 -0.003 0.000 0.257 215 Y C 0.439 176.387 175.900 0.080 0.000 1.089 215 Y CA -0.498 57.644 58.100 0.070 0.000 1.245 215 Y CB 0.583 39.083 38.460 0.066 0.000 1.282 215 Y HN -0.142 nan 8.280 nan 0.000 0.529 216 D N 0.411 120.946 120.400 0.226 0.000 2.732 216 D HA 0.246 4.885 4.640 -0.003 0.000 0.229 216 D C -0.855 175.586 176.300 0.235 0.000 1.152 216 D CA -0.678 53.431 54.000 0.181 0.000 0.854 216 D CB 2.315 43.154 40.800 0.066 0.000 1.590 216 D HN -0.045 nan 8.370 nan 0.000 0.468 217 K N 1.546 122.029 120.400 0.139 0.000 2.382 217 K HA 0.123 4.441 4.320 -0.003 0.000 0.275 217 K C -1.565 175.150 176.600 0.190 0.000 1.009 217 K CA -1.145 55.227 56.287 0.142 0.000 0.970 217 K CB 0.837 33.366 32.500 0.048 0.000 0.934 217 K HN 0.049 nan 8.250 nan 0.000 0.479 218 P HA -0.196 nan 4.420 nan 0.000 0.216 218 P C 0.387 177.541 177.300 -0.244 0.000 1.150 218 P CA 1.338 64.239 63.100 -0.332 0.000 0.843 218 P CB 0.248 31.479 31.700 -0.782 0.000 0.787 219 E N -0.786 119.336 120.200 -0.130 0.000 2.130 219 E HA -0.191 4.157 4.350 -0.003 0.000 0.196 219 E C 1.852 178.385 176.600 -0.112 0.000 0.998 219 E CA 0.868 57.213 56.400 -0.092 0.000 0.806 219 E CB -1.116 28.546 29.700 -0.063 0.000 0.738 219 E HN 0.160 nan 8.360 nan 0.000 0.459 220 L N -0.548 120.577 121.223 -0.163 0.000 2.056 220 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 220 L C 1.767 178.403 176.870 -0.390 0.000 1.078 220 L CA 1.524 56.122 54.840 -0.405 0.000 0.749 220 L CB -0.392 41.368 42.059 -0.498 0.000 0.901 220 L HN 0.057 nan 8.230 nan 0.000 0.433 221 F N 0.501 120.343 119.950 -0.179 0.000 2.095 221 F HA -0.235 4.290 4.527 -0.002 0.000 0.298 221 F C 2.499 178.463 175.800 0.273 0.000 1.104 221 F CA 2.000 59.998 58.000 -0.004 0.000 1.232 221 F CB -0.519 38.268 39.000 -0.355 0.000 0.987 221 F HN 0.195 nan 8.300 nan 0.000 0.475 222 E N -0.094 120.253 120.200 0.244 0.000 2.106 222 E HA -0.162 4.187 4.350 -0.003 0.000 0.192 222 E C 2.430 179.133 176.600 0.171 0.000 0.984 222 E CA 0.875 57.402 56.400 0.212 0.000 0.806 222 E CB -0.360 29.408 29.700 0.112 0.000 0.750 222 E HN 0.388 nan 8.360 nan 0.000 0.458 223 A N 1.187 124.049 122.820 0.070 0.000 1.902 223 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 223 A C 1.876 179.586 177.584 0.210 0.000 1.181 223 A CA 1.162 53.231 52.037 0.052 0.000 0.623 223 A CB -0.609 18.333 19.000 -0.097 0.000 0.818 223 A HN 0.145 nan 8.150 nan 0.000 0.443 224 F N 0.137 120.179 119.950 0.154 0.000 2.186 224 F HA -0.040 4.486 4.527 -0.003 0.000 0.299 224 F C 2.831 178.690 175.800 0.099 0.000 1.090 224 F CA 0.176 58.267 58.000 0.150 0.000 1.307 224 F CB -1.197 37.969 39.000 0.276 0.000 1.019 224 F HN 0.287 nan 8.300 nan 0.000 0.489 225 A N -0.451 122.589 122.820 0.367 0.000 1.908 225 A HA -0.284 4.034 4.320 -0.003 0.000 0.218 225 A C 2.165 179.808 177.584 0.099 0.000 1.181 225 A CA 2.021 54.141 52.037 0.138 0.000 0.627 225 A CB -0.866 18.256 19.000 0.204 0.000 0.818 225 A HN 0.361 nan 8.150 nan 0.000 0.445 226 Q N -0.718 119.165 119.800 0.137 0.000 2.079 226 Q HA -0.090 4.248 4.340 -0.003 0.000 0.200 226 Q C 2.065 178.140 176.000 0.124 0.000 0.974 226 Q CA 2.076 57.942 55.803 0.105 0.000 0.840 226 Q CB -0.375 28.423 28.738 0.100 0.000 0.898 226 Q HN 0.661 nan 8.270 nan 0.000 0.430 227 M N -0.868 118.837 119.600 0.176 0.000 2.159 227 M HA -0.128 4.351 4.480 -0.003 0.000 0.263 227 M C 1.824 178.224 176.300 0.168 0.000 1.063 227 M CA 1.729 57.159 55.300 0.216 0.000 1.110 227 M CB -0.147 32.575 32.600 0.203 0.000 1.374 227 M HN 0.328 nan 8.290 nan 0.000 0.411 228 A N 0.086 122.944 122.820 0.065 0.000 1.898 228 A HA -0.023 4.295 4.320 -0.003 0.000 0.216 228 A C 2.251 179.840 177.584 0.008 0.000 1.181 228 A CA 1.736 53.765 52.037 -0.014 0.000 0.620 228 A CB -1.012 17.921 19.000 -0.111 0.000 0.819 228 A HN 0.629 nan 8.150 nan 0.000 0.442 229 A N -0.055 122.773 122.820 0.013 0.000 1.898 229 A HA -0.133 4.186 4.320 -0.003 0.000 0.216 229 A C 1.759 179.338 177.584 -0.007 0.000 1.181 229 A CA 1.840 53.877 52.037 -0.000 0.000 0.620 229 A CB -0.510 18.490 19.000 -0.001 0.000 0.819 229 A HN 0.425 nan 8.150 nan 0.000 0.442 230 D N -1.643 118.763 120.400 0.010 0.000 2.144 230 D HA -0.080 4.558 4.640 -0.003 0.000 0.200 230 D C 0.964 177.123 176.300 -0.234 0.000 0.978 230 D CA 1.284 55.223 54.000 -0.101 0.000 0.833 230 D CB -0.219 40.533 40.800 -0.079 0.000 0.961 230 D HN 0.638 nan 8.370 nan 0.000 0.470 231 Y N -0.126 120.148 120.300 -0.044 0.000 2.467 231 Y HA 0.114 4.662 4.550 -0.003 0.000 0.250 231 Y C 0.010 175.864 175.900 -0.078 0.000 1.155 231 Y CA -0.431 57.630 58.100 -0.065 0.000 1.249 231 Y CB 0.534 38.934 38.460 -0.100 0.000 1.146 231 Y HN -0.221 nan 8.280 nan 0.000 0.524 232 D N 1.073 121.499 120.400 0.043 0.000 2.737 232 D HA -0.147 4.492 4.640 -0.003 0.000 0.238 232 D C -0.641 175.661 176.300 0.003 0.000 1.157 232 D CA 0.897 54.908 54.000 0.018 0.000 0.694 232 D CB -0.884 39.931 40.800 0.026 0.000 1.021 232 D HN 0.199 nan 8.370 nan 0.000 0.420 233 V N -1.880 118.006 119.914 -0.047 0.000 3.181 233 V HA 0.795 4.913 4.120 -0.003 0.000 0.314 233 V C 0.688 176.750 176.094 -0.054 0.000 1.173 233 V CA -1.031 61.211 62.300 -0.096 0.000 1.052 233 V CB 1.888 33.558 31.823 -0.254 0.000 1.123 233 V HN 0.146 nan 8.190 nan 0.000 0.454 234 R N 0.151 120.651 120.500 0.000 0.000 2.691 234 R HA 0.809 5.148 4.340 -0.003 0.000 0.259 234 R C -1.227 175.061 176.300 -0.020 0.000 1.048 234 R CA -0.826 55.308 56.100 0.058 0.000 1.086 234 R CB 1.521 31.960 30.300 0.233 0.000 1.166 234 R HN 0.659 nan 8.270 nan 0.000 0.526 235 L N 0.869 122.034 121.223 -0.097 0.000 2.365 235 L HA 0.451 4.789 4.340 -0.003 0.000 0.273 235 L C -0.894 175.832 176.870 -0.241 0.000 1.000 235 L CA -0.809 53.773 54.840 -0.429 0.000 0.819 235 L CB 1.735 43.097 42.059 -1.162 0.000 1.284 235 L HN 0.573 nan 8.230 nan 0.000 0.418 236 H N 1.076 119.981 119.070 -0.276 0.000 2.865 236 H HA 0.704 5.258 4.556 -0.003 0.000 0.362 236 H C -1.317 173.995 175.328 -0.027 0.000 1.114 236 H CA -0.254 55.462 56.048 -0.553 0.000 1.208 236 H CB 2.328 31.233 29.762 -1.429 0.000 1.727 236 H HN 0.564 nan 8.280 nan 0.000 0.534 237 T N 2.511 116.761 114.554 -0.506 0.000 2.749 237 T HA 0.291 4.640 4.350 -0.003 0.000 0.310 237 T C -1.205 173.251 174.700 -0.408 0.000 1.496 237 T CA -0.707 61.178 62.100 -0.357 0.000 1.006 237 T CB 0.535 69.415 68.868 0.019 0.000 1.457 237 T HN 0.740 nan 8.240 nan 0.000 0.497 238 H N 0.555 119.604 119.070 -0.036 0.000 2.690 238 H HA 0.582 5.136 4.556 -0.003 0.000 0.365 238 H C -0.908 174.537 175.328 0.194 0.000 1.142 238 H CA 0.359 56.465 56.048 0.096 0.000 1.417 238 H CB 0.485 30.352 29.762 0.175 0.000 1.446 238 H HN 0.352 nan 8.280 nan 0.000 0.599 239 F N 1.804 121.825 119.950 0.120 0.000 2.630 239 F HA 0.177 4.702 4.527 -0.003 0.000 0.325 239 F C -1.231 174.607 175.800 0.064 0.000 1.184 239 F CA -1.105 56.899 58.000 0.007 0.000 1.011 239 F CB 0.355 39.360 39.000 0.008 0.000 1.268 239 F HN 0.696 nan 8.300 nan 0.000 0.480 240 Y N 3.227 123.260 120.300 -0.445 0.000 3.037 240 Y HA -0.284 4.265 4.550 -0.002 0.000 0.204 240 Y C 0.570 176.245 175.900 -0.375 0.000 1.275 240 Y CA 0.680 58.506 58.100 -0.457 0.000 1.066 240 Y CB -0.869 37.242 38.460 -0.582 0.000 1.305 240 Y HN 0.547 nan 8.280 nan 0.000 0.499 241 Q N 1.012 120.602 119.800 -0.350 0.000 2.373 241 Q HA 0.189 4.527 4.340 -0.003 0.000 0.255 241 Q C -1.968 173.618 176.000 -0.690 0.000 0.980 241 Q CA -1.942 53.390 55.803 -0.786 0.000 0.882 241 Q CB 0.458 28.658 28.738 -0.897 0.000 1.249 241 Q HN 0.088 nan 8.270 nan 0.000 0.438 242 P HA -0.112 nan 4.420 nan 0.000 0.267 242 P C 0.223 177.274 177.300 -0.414 0.000 1.201 242 P CA 0.601 63.375 63.100 -0.543 0.000 0.775 242 P CB 0.415 31.777 31.700 -0.562 0.000 0.854 243 L N -1.233 119.831 121.223 -0.266 0.000 4.342 243 L HA -0.302 4.037 4.340 -0.003 0.000 0.395 243 L C 1.183 177.893 176.870 -0.266 0.000 0.764 243 L CA 1.242 55.934 54.840 -0.246 0.000 2.417 243 L CB -1.631 40.271 42.059 -0.262 0.000 1.210 243 L HN 0.332 nan 8.230 nan 0.000 0.626 244 D N 0.605 120.837 120.400 -0.280 0.000 2.117 244 D HA -0.054 4.585 4.640 -0.003 0.000 0.197 244 D C 2.068 178.234 176.300 -0.224 0.000 0.987 244 D CA 1.702 55.527 54.000 -0.291 0.000 0.829 244 D CB -0.007 40.595 40.800 -0.330 0.000 0.961 244 D HN 0.595 nan 8.370 nan 0.000 0.460 245 A N 0.491 123.232 122.820 -0.132 0.000 1.969 245 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 245 A C 2.335 179.890 177.584 -0.049 0.000 1.169 245 A CA 1.887 53.901 52.037 -0.038 0.000 0.635 245 A CB -0.893 18.152 19.000 0.075 0.000 0.810 245 A HN 0.303 nan 8.150 nan 0.000 0.445 246 G N -0.608 108.140 108.800 -0.086 0.000 2.408 246 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.217 246 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.217 246 G C 1.609 176.468 174.900 -0.069 0.000 1.150 246 G CA 1.083 46.138 45.100 -0.075 0.000 0.776 246 G HN 0.484 nan 8.290 nan 0.000 0.542 247 M N 0.447 119.966 119.600 -0.134 0.000 2.156 247 M HA 0.030 4.509 4.480 -0.003 0.000 0.264 247 M C 2.797 179.035 176.300 -0.103 0.000 1.067 247 M CA 1.165 56.388 55.300 -0.129 0.000 1.131 247 M CB -0.204 32.241 32.600 -0.259 0.000 1.368 247 M HN 0.258 nan 8.290 nan 0.000 0.416 248 S N 0.399 116.035 115.700 -0.106 0.000 2.368 248 S HA -0.196 4.273 4.470 -0.003 0.000 0.224 248 S C 1.481 176.107 174.600 0.043 0.000 1.029 248 S CA 1.964 60.152 58.200 -0.021 0.000 0.988 248 S CB -0.291 62.879 63.200 -0.050 0.000 0.838 248 S HN 0.502 nan 8.310 nan 0.000 0.462 249 D N -0.278 120.140 120.400 0.030 0.000 2.117 249 D HA -0.171 4.467 4.640 -0.003 0.000 0.197 249 D C 1.966 178.295 176.300 0.049 0.000 0.987 249 D CA 1.480 55.512 54.000 0.054 0.000 0.829 249 D CB -0.307 40.522 40.800 0.048 0.000 0.961 249 D HN 0.626 nan 8.370 nan 0.000 0.460 250 H N -0.229 118.798 119.070 -0.072 0.000 2.357 250 H HA -0.048 4.506 4.556 -0.003 0.000 0.301 250 H C 2.142 177.380 175.328 -0.149 0.000 1.082 250 H CA 1.068 57.065 56.048 -0.086 0.000 1.342 250 H CB 0.022 29.738 29.762 -0.077 0.000 1.389 250 H HN 0.211 nan 8.280 nan 0.000 0.511 251 L N -0.495 120.498 121.223 -0.382 0.000 2.072 251 L HA -0.154 4.185 4.340 -0.003 0.000 0.205 251 L C 1.416 177.882 176.870 -0.674 0.000 1.079 251 L CA 1.085 55.488 54.840 -0.729 0.000 0.752 251 L CB -0.072 41.319 42.059 -1.113 0.000 0.906 251 L HN 0.301 nan 8.230 nan 0.000 0.436 252 Y N -1.712 118.565 120.300 -0.038 0.000 2.448 252 Y HA 0.359 4.908 4.550 -0.003 0.000 0.257 252 Y C 1.569 177.482 175.900 0.022 0.000 1.089 252 Y CA -0.085 58.028 58.100 0.022 0.000 1.245 252 Y CB 0.250 38.776 38.460 0.110 0.000 1.282 252 Y HN 0.071 nan 8.280 nan 0.000 0.529 253 G N 1.782 110.656 108.800 0.124 0.000 2.198 253 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.260 253 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.260 253 G C 0.098 175.064 174.900 0.111 0.000 1.025 253 G CA 0.779 45.934 45.100 0.092 0.000 0.769 253 G HN 0.406 nan 8.290 nan 0.000 0.507 254 M N -1.613 118.077 119.600 0.149 0.000 2.622 254 M HA 0.745 5.223 4.480 -0.003 0.000 0.276 254 M C 0.213 176.601 176.300 0.146 0.000 1.265 254 M CA -0.320 55.061 55.300 0.135 0.000 0.850 254 M CB 1.336 34.008 32.600 0.122 0.000 1.720 254 M HN 0.613 nan 8.290 nan 0.000 0.465 255 T N -1.832 112.820 114.554 0.163 0.000 2.828 255 T HA 0.414 4.762 4.350 -0.003 0.000 0.290 255 T C -2.245 172.551 174.700 0.160 0.000 1.019 255 T CA -1.067 61.151 62.100 0.197 0.000 1.031 255 T CB 0.411 69.476 68.868 0.329 0.000 1.001 255 T HN 0.556 nan 8.240 nan 0.000 0.531 256 P HA -0.056 nan 4.420 nan 0.000 0.216 256 P C 1.337 178.756 177.300 0.198 0.000 1.150 256 P CA 0.910 63.930 63.100 -0.133 0.000 0.837 256 P CB -0.094 31.202 31.700 -0.673 0.000 0.786 257 W N 0.614 122.053 121.300 0.231 0.000 2.381 257 W HA -0.132 4.526 4.660 -0.003 0.000 0.301 257 W C 1.700 178.390 176.519 0.284 0.000 1.205 257 W CA 0.793 58.416 57.345 0.464 0.000 1.285 257 W CB -0.292 29.628 29.460 0.768 0.000 1.133 257 W HN -0.170 nan 8.180 nan 0.000 0.521 258 R N 0.122 120.707 120.500 0.141 0.000 2.096 258 R HA -0.212 4.127 4.340 -0.003 0.000 0.235 258 R C 2.151 178.357 176.300 -0.157 0.000 1.127 258 R CA 1.649 57.698 56.100 -0.085 0.000 0.968 258 R CB -1.622 28.710 30.300 0.052 0.000 0.861 258 R HN 0.335 nan 8.270 nan 0.000 0.440 259 F N 1.612 121.441 119.950 -0.202 0.000 2.095 259 F HA -0.187 4.338 4.527 -0.003 0.000 0.298 259 F C 2.168 177.764 175.800 -0.341 0.000 1.104 259 F CA 1.418 59.247 58.000 -0.285 0.000 1.232 259 F CB -0.283 38.541 39.000 -0.294 0.000 0.987 259 F HN -0.118 nan 8.300 nan 0.000 0.475 260 L N 0.163 121.326 121.223 -0.100 0.000 2.042 260 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 260 L C 2.455 179.128 176.870 -0.328 0.000 1.076 260 L CA 1.788 56.499 54.840 -0.214 0.000 0.749 260 L CB -0.840 41.194 42.059 -0.041 0.000 0.893 260 L HN 0.219 nan 8.230 nan 0.000 0.432 261 E N 0.083 119.947 120.200 -0.560 0.000 2.058 261 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 261 E C 2.181 178.548 176.600 -0.388 0.000 0.997 261 E CA 1.422 57.507 56.400 -0.524 0.000 0.801 261 E CB -0.071 29.256 29.700 -0.622 0.000 0.746 261 E HN 0.322 nan 8.360 nan 0.000 0.450 262 K N 0.192 120.283 120.400 -0.515 0.000 2.147 262 K HA -0.140 4.178 4.320 -0.003 0.000 0.205 262 K C 1.032 177.196 176.600 -0.726 0.000 1.049 262 K CA 1.095 56.992 56.287 -0.651 0.000 0.936 262 K CB 0.134 32.100 32.500 -0.890 0.000 0.722 262 K HN 0.224 nan 8.250 nan 0.000 0.446 263 H N -1.471 117.367 119.070 -0.387 0.000 2.486 263 H HA 0.203 4.757 4.556 -0.003 0.000 0.284 263 H C 0.646 176.003 175.328 0.048 0.000 1.103 263 H CA 0.580 56.466 56.048 -0.270 0.000 1.089 263 H CB 1.165 30.601 29.762 -0.544 0.000 1.603 263 H HN 0.491 nan 8.280 nan 0.000 0.557 264 G N 0.538 109.403 108.800 0.109 0.000 2.144 264 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.218 264 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.218 264 G C 0.307 175.347 174.900 0.234 0.000 0.988 264 G CA -0.123 45.078 45.100 0.168 0.000 0.659 264 G HN 0.396 nan 8.290 nan 0.000 0.522 265 W N 0.703 121.973 121.300 -0.050 0.000 3.123 265 W HA 0.697 5.355 4.660 -0.003 0.000 0.383 265 W C 1.255 177.745 176.519 -0.050 0.000 1.102 265 W CA -0.130 57.216 57.345 0.001 0.000 1.865 265 W CB 0.359 29.862 29.460 0.071 0.000 1.111 265 W HN 0.649 nan 8.180 nan 0.000 0.621 266 A N 1.591 124.430 122.820 0.031 0.000 3.015 266 A HA 0.559 4.878 4.320 -0.003 0.000 0.293 266 A C 0.360 178.013 177.584 0.116 0.000 1.572 266 A CA 0.267 52.327 52.037 0.038 0.000 1.274 266 A CB -0.709 18.189 19.000 -0.170 0.000 1.156 266 A HN 0.022 nan 8.150 nan 0.000 0.562 267 S N -0.128 115.643 115.700 0.120 0.000 2.625 267 S HA 0.468 4.936 4.470 -0.003 0.000 0.271 267 S C -0.173 174.464 174.600 0.062 0.000 1.161 267 S CA -0.054 58.186 58.200 0.067 0.000 0.820 267 S CB 1.149 64.349 63.200 0.001 0.000 1.137 267 S HN 0.398 nan 8.310 nan 0.000 0.470 268 D N -0.069 120.357 120.400 0.043 0.000 2.336 268 D HA 0.081 4.719 4.640 -0.003 0.000 0.229 268 D C 1.084 177.397 176.300 0.022 0.000 1.061 268 D CA -0.003 54.021 54.000 0.040 0.000 0.875 268 D CB -0.274 40.547 40.800 0.034 0.000 0.904 268 D HN 0.534 nan 8.370 nan 0.000 0.525 269 R N -0.143 120.352 120.500 -0.009 0.000 2.297 269 R HA 0.188 4.526 4.340 -0.003 0.000 0.197 269 R C -0.085 176.214 176.300 -0.002 0.000 0.943 269 R CA 0.039 56.121 56.100 -0.029 0.000 1.038 269 R CB 0.729 30.968 30.300 -0.101 0.000 0.957 269 R HN 0.101 nan 8.270 nan 0.000 0.484 270 V N 1.289 121.217 119.914 0.024 0.000 2.435 270 V HA 0.278 4.396 4.120 -0.003 0.000 0.290 270 V C -0.703 175.537 176.094 0.244 0.000 1.030 270 V CA -0.882 61.454 62.300 0.060 0.000 0.881 270 V CB 1.172 33.013 31.823 0.029 0.000 0.983 270 V HN 0.283 nan 8.190 nan 0.000 0.445 271 W N 5.418 126.747 121.300 0.049 0.000 2.736 271 W HA 0.854 5.513 4.660 -0.003 0.000 0.335 271 W C -2.025 174.625 176.519 0.219 0.000 1.059 271 W CA -1.101 56.288 57.345 0.073 0.000 1.226 271 W CB 1.157 30.621 29.460 0.007 0.000 1.416 271 W HN 0.375 nan 8.180 nan 0.000 0.505 272 L N 4.435 125.724 121.223 0.111 0.000 2.362 272 L HA 0.743 5.082 4.340 -0.003 0.000 0.275 272 L C 0.232 177.133 176.870 0.050 0.000 0.998 272 L CA -1.388 53.427 54.840 -0.042 0.000 0.820 272 L CB 1.718 43.613 42.059 -0.273 0.000 1.270 272 L HN 0.764 nan 8.230 nan 0.000 0.415 273 A N 1.896 124.685 122.820 -0.051 0.000 2.331 273 A HA 0.589 4.907 4.320 -0.003 0.000 0.283 273 A C 0.387 178.030 177.584 0.098 0.000 1.142 273 A CA 0.082 52.024 52.037 -0.158 0.000 0.812 273 A CB 0.048 18.614 19.000 -0.723 0.000 1.074 273 A HN 1.042 nan 8.150 nan 0.000 0.497 274 H N 1.260 120.390 119.070 0.101 0.000 4.750 274 H HA -0.302 4.253 4.556 -0.003 0.000 0.061 274 H C 1.150 176.625 175.328 0.245 0.000 0.613 274 H CA 1.579 57.741 56.048 0.190 0.000 0.921 274 H CB -1.777 28.107 29.762 0.203 0.000 0.422 274 H HN 2.290 nan 8.280 nan 0.000 0.809 275 A N 0.639 123.694 122.820 0.392 0.000 2.610 275 A HA -0.148 4.170 4.320 -0.003 0.000 0.299 275 A C 1.570 179.338 177.584 0.307 0.000 1.487 275 A CA 1.338 53.584 52.037 0.349 0.000 0.743 275 A CB -1.882 17.349 19.000 0.385 0.000 1.070 275 A HN 0.469 nan 8.150 nan 0.000 0.439 276 V N -0.734 119.295 119.914 0.191 0.000 2.346 276 V HA -0.087 4.031 4.120 -0.003 0.000 0.244 276 V C 1.667 177.776 176.094 0.025 0.000 1.037 276 V CA 2.044 64.422 62.300 0.131 0.000 1.029 276 V CB -0.230 31.637 31.823 0.073 0.000 0.663 276 V HN 1.573 nan 8.190 nan 0.000 0.454 277 V N -1.685 118.192 119.914 -0.062 0.000 2.562 277 V HA 0.470 4.589 4.120 -0.003 0.000 0.274 277 V C -2.541 173.319 176.094 -0.390 0.000 1.075 277 V CA -1.760 60.447 62.300 -0.155 0.000 1.204 277 V CB 0.132 31.872 31.823 -0.139 0.000 1.478 277 V HN 0.297 nan 8.190 nan 0.000 0.622 278 P HA 0.388 nan 4.420 nan 0.000 0.275 278 P C -2.750 174.255 177.300 -0.492 0.000 1.228 278 P CA -1.433 61.095 63.100 -0.954 0.000 0.786 278 P CB 0.378 31.904 31.700 -0.290 0.000 0.927 279 P HA 0.110 nan 4.420 nan 0.000 0.264 279 P C 1.140 178.315 177.300 -0.208 0.000 1.193 279 P CA 0.000 62.969 63.100 -0.218 0.000 0.763 279 P CB 0.247 31.876 31.700 -0.118 0.000 0.810 280 R N 2.726 123.129 120.500 -0.161 0.000 2.139 280 R HA -0.166 4.172 4.340 -0.003 0.000 0.243 280 R C 1.280 177.473 176.300 -0.179 0.000 1.145 280 R CA 1.513 57.520 56.100 -0.156 0.000 0.976 280 R CB -0.682 29.549 30.300 -0.114 0.000 0.866 280 R HN 0.543 nan 8.270 nan 0.000 0.449 281 E N 0.488 120.598 120.200 -0.150 0.000 2.268 281 E HA -0.109 4.239 4.350 -0.003 0.000 0.195 281 E C 1.452 177.927 176.600 -0.209 0.000 0.995 281 E CA 0.758 57.078 56.400 -0.133 0.000 0.836 281 E CB -0.035 29.624 29.700 -0.069 0.000 0.763 281 E HN 0.479 nan 8.360 nan 0.000 0.491 282 E N -0.161 119.838 120.200 -0.334 0.000 2.435 282 E HA 0.030 4.378 4.350 -0.003 0.000 0.195 282 E C 1.680 177.527 176.600 -1.256 0.000 1.029 282 E CA 0.013 56.049 56.400 -0.606 0.000 0.865 282 E CB 0.060 29.465 29.700 -0.493 0.000 0.833 282 E HN 0.293 nan 8.360 nan 0.000 0.510 283 I N 1.599 121.603 120.570 -0.943 0.000 2.208 283 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 283 I C -0.773 175.055 176.117 -0.483 0.000 1.097 283 I CA 1.146 61.962 61.300 -0.807 0.000 1.363 283 I CB -1.162 36.706 38.000 -0.221 0.000 1.051 283 I HN 0.073 nan 8.210 nan 0.000 0.413 284 P HA -0.138 nan 4.420 nan 0.000 0.220 284 P C 1.206 178.434 177.300 -0.119 0.000 1.148 284 P CA 1.275 64.288 63.100 -0.145 0.000 0.803 284 P CB -0.042 31.603 31.700 -0.092 0.000 0.782 285 E N -1.208 118.868 120.200 -0.207 0.000 2.072 285 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 285 E C 1.695 178.327 176.600 0.053 0.000 0.985 285 E CA 0.973 57.373 56.400 0.001 0.000 0.801 285 E CB -0.534 29.266 29.700 0.167 0.000 0.750 285 E HN 0.221 nan 8.360 nan 0.000 0.452 286 F N 1.221 120.952 119.950 -0.365 0.000 2.126 286 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 286 F C 2.499 178.236 175.800 -0.105 0.000 1.096 286 F CA 0.856 58.611 58.000 -0.409 0.000 1.255 286 F CB -1.426 37.330 39.000 -0.407 0.000 0.997 286 F HN -0.003 nan 8.300 nan 0.000 0.479 287 A N 0.251 123.135 122.820 0.106 0.000 1.877 287 A HA -0.177 4.141 4.320 -0.003 0.000 0.216 287 A C 2.014 179.655 177.584 0.095 0.000 1.186 287 A CA 1.988 54.077 52.037 0.086 0.000 0.620 287 A CB -0.900 18.132 19.000 0.053 0.000 0.822 287 A HN 0.276 nan 8.150 nan 0.000 0.443 288 D N 0.026 120.487 120.400 0.102 0.000 2.178 288 D HA -0.013 4.625 4.640 -0.003 0.000 0.201 288 D C 2.061 178.448 176.300 0.146 0.000 0.980 288 D CA 1.426 55.492 54.000 0.111 0.000 0.842 288 D CB -0.349 40.516 40.800 0.109 0.000 0.948 288 D HN 0.443 nan 8.370 nan 0.000 0.472 289 A N -0.159 122.794 122.820 0.222 0.000 2.067 289 A HA 0.306 4.625 4.320 -0.003 0.000 0.217 289 A C 1.880 179.571 177.584 0.179 0.000 1.156 289 A CA 1.430 53.620 52.037 0.255 0.000 0.683 289 A CB -0.294 18.995 19.000 0.481 0.000 0.808 289 A HN 0.280 nan 8.150 nan 0.000 0.455 290 G N -0.844 108.043 108.800 0.144 0.000 2.136 290 G HA2 -0.136 3.823 3.960 -0.003 0.000 0.242 290 G HA3 -0.136 3.823 3.960 -0.003 0.000 0.242 290 G C 0.420 175.371 174.900 0.086 0.000 0.989 290 G CA 0.566 45.723 45.100 0.095 0.000 0.682 290 G HN 1.726 nan 8.290 nan 0.000 0.522 291 V N -1.725 118.251 119.914 0.104 0.000 2.963 291 V HA 0.790 4.908 4.120 -0.003 0.000 0.306 291 V C 0.710 176.810 176.094 0.011 0.000 1.077 291 V CA 0.055 62.391 62.300 0.059 0.000 1.124 291 V CB 1.436 33.267 31.823 0.014 0.000 0.987 291 V HN 1.856 nan 8.190 nan 0.000 0.487 292 A N 4.475 127.316 122.820 0.035 0.000 2.330 292 A HA 0.903 5.221 4.320 -0.003 0.000 0.329 292 A C -0.552 177.050 177.584 0.029 0.000 1.135 292 A CA -0.916 51.142 52.037 0.035 0.000 0.817 292 A CB 1.126 20.171 19.000 0.075 0.000 1.269 292 A HN 0.910 nan 8.150 nan 0.000 0.469 293 I N 0.820 121.387 120.570 -0.004 0.000 2.498 293 I HA 0.520 4.688 4.170 -0.003 0.000 0.290 293 I C 0.242 176.418 176.117 0.098 0.000 1.032 293 I CA -0.552 60.745 61.300 -0.005 0.000 1.073 293 I CB 2.141 40.005 38.000 -0.227 0.000 1.251 293 I HN 0.710 nan 8.210 nan 0.000 0.426 294 A N 4.621 127.534 122.820 0.155 0.000 2.252 294 A HA 0.407 4.725 4.320 -0.003 0.000 0.309 294 A C -0.680 176.939 177.584 0.059 0.000 1.285 294 A CA -0.281 51.831 52.037 0.126 0.000 0.900 294 A CB 0.005 19.113 19.000 0.181 0.000 1.157 294 A HN 0.714 nan 8.150 nan 0.000 0.536 295 H N 2.675 121.683 119.070 -0.103 0.000 2.767 295 H HA 0.456 5.011 4.556 -0.002 0.000 0.316 295 H C -0.755 174.207 175.328 -0.610 0.000 1.059 295 H CA -0.355 55.564 56.048 -0.215 0.000 1.461 295 H CB 0.371 30.076 29.762 -0.095 0.000 1.475 295 H HN 0.483 nan 8.280 nan 0.000 0.531 296 L N 7.502 128.414 121.223 -0.518 0.000 2.495 296 L HA 0.164 4.502 4.340 -0.003 0.000 0.248 296 L C 1.152 177.770 176.870 -0.419 0.000 1.229 296 L CA -0.363 54.140 54.840 -0.561 0.000 0.942 296 L CB 0.560 42.374 42.059 -0.409 0.000 1.242 296 L HN 0.543 nan 8.230 nan 0.000 0.484 297 I N 1.955 122.116 120.570 -0.681 0.000 2.208 297 I HA -0.252 3.916 4.170 -0.003 0.000 0.245 297 I C 2.449 178.505 176.117 -0.101 0.000 1.097 297 I CA 2.158 63.270 61.300 -0.313 0.000 1.363 297 I CB 0.223 38.140 38.000 -0.139 0.000 1.051 297 I HN 0.583 nan 8.210 nan 0.000 0.413 298 A N 1.471 124.248 122.820 -0.072 0.000 1.858 298 A HA -0.072 4.246 4.320 -0.003 0.000 0.216 298 A C 0.113 177.645 177.584 -0.088 0.000 1.190 298 A CA 1.977 53.989 52.037 -0.041 0.000 0.617 298 A CB -2.261 16.741 19.000 0.003 0.000 0.827 298 A HN 0.434 nan 8.150 nan 0.000 0.443 299 P HA -0.123 nan 4.420 nan 0.000 0.217 299 P C 0.234 177.344 177.300 -0.316 0.000 1.150 299 P CA 1.410 64.394 63.100 -0.194 0.000 0.832 299 P CB -0.191 31.489 31.700 -0.032 0.000 0.787 300 D N -0.048 120.317 120.400 -0.058 0.000 2.123 300 D HA -0.111 4.527 4.640 -0.003 0.000 0.196 300 D C 2.179 178.422 176.300 -0.095 0.000 0.992 300 D CA 0.985 55.023 54.000 0.065 0.000 0.833 300 D CB -0.748 40.206 40.800 0.256 0.000 0.954 300 D HN 0.208 nan 8.370 nan 0.000 0.455 301 L N 0.023 121.182 121.223 -0.107 0.000 2.044 301 L HA -0.028 4.310 4.340 -0.003 0.000 0.205 301 L C 2.611 179.363 176.870 -0.196 0.000 1.075 301 L CA 0.684 55.454 54.840 -0.117 0.000 0.747 301 L CB -0.341 41.669 42.059 -0.081 0.000 0.903 301 L HN -0.044 nan 8.230 nan 0.000 0.435 302 R N 0.139 120.493 120.500 -0.244 0.000 2.127 302 R HA -0.162 4.177 4.340 -0.003 0.000 0.238 302 R C 1.959 178.026 176.300 -0.388 0.000 1.134 302 R CA 1.302 57.240 56.100 -0.269 0.000 0.975 302 R CB 0.064 30.205 30.300 -0.266 0.000 0.865 302 R HN 0.274 nan 8.270 nan 0.000 0.447 303 M N -0.889 118.322 119.600 -0.650 0.000 2.495 303 M HA 0.157 4.635 4.480 -0.003 0.000 0.237 303 M C 1.069 177.033 176.300 -0.560 0.000 1.131 303 M CA 0.899 55.682 55.300 -0.861 0.000 1.032 303 M CB 0.408 31.875 32.600 -1.889 0.000 1.513 303 M HN 0.436 nan 8.290 nan 0.000 0.488 304 G N -0.537 108.066 108.800 -0.328 0.000 2.143 304 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.248 304 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.248 304 G C 0.455 175.404 174.900 0.082 0.000 0.991 304 G CA 0.268 45.311 45.100 -0.096 0.000 0.689 304 G HN 0.457 nan 8.290 nan 0.000 0.522 305 W N 0.267 121.525 121.300 -0.070 0.000 2.453 305 W HA 0.400 5.058 4.660 -0.003 0.000 0.289 305 W C 1.785 178.277 176.519 -0.045 0.000 1.215 305 W CA 1.674 58.982 57.345 -0.062 0.000 1.297 305 W CB -0.902 28.515 29.460 -0.072 0.000 1.113 305 W HN 1.368 nan 8.180 nan 0.000 0.551 306 G N -0.213 108.696 108.800 0.181 0.000 2.418 306 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.206 306 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.206 306 G C -1.336 173.606 174.900 0.070 0.000 1.202 306 G CA -0.717 44.431 45.100 0.079 0.000 1.061 306 G HN -0.015 nan 8.290 nan 0.000 0.563 307 L N 1.281 122.516 121.223 0.020 0.000 2.276 307 L HA 0.667 5.006 4.340 -0.003 0.000 0.286 307 L C 1.095 178.013 176.870 0.080 0.000 1.024 307 L CA -0.339 54.490 54.840 -0.019 0.000 0.826 307 L CB 1.350 43.327 42.059 -0.136 0.000 1.211 307 L HN 1.094 nan 8.230 nan 0.000 0.422 308 A N 5.924 128.850 122.820 0.177 0.000 2.483 308 A HA 0.330 4.649 4.320 -0.003 0.000 0.238 308 A C -1.974 175.605 177.584 -0.009 0.000 1.070 308 A CA -0.856 51.256 52.037 0.125 0.000 0.770 308 A CB -0.298 18.841 19.000 0.232 0.000 1.008 308 A HN 0.533 nan 8.150 nan 0.000 0.497 309 P HA 0.091 nan 4.420 nan 0.000 0.230 309 P C 0.634 177.542 177.300 -0.654 0.000 1.791 309 P CA -0.208 62.658 63.100 -0.389 0.000 1.020 309 P CB -0.037 31.395 31.700 -0.447 0.000 1.977 310 I N 1.010 121.354 120.570 -0.376 0.000 2.252 310 I HA -0.180 3.988 4.170 -0.003 0.000 0.245 310 I C 2.484 178.491 176.117 -0.182 0.000 1.102 310 I CA 1.200 62.335 61.300 -0.276 0.000 1.385 310 I CB -1.223 36.557 38.000 -0.367 0.000 1.064 310 I HN 0.181 nan 8.210 nan 0.000 0.414 311 R N 1.845 122.236 120.500 -0.182 0.000 2.091 311 R HA -0.208 4.130 4.340 -0.003 0.000 0.238 311 R C 2.016 178.267 176.300 -0.082 0.000 1.136 311 R CA 1.727 57.770 56.100 -0.095 0.000 0.959 311 R CB -0.482 29.783 30.300 -0.059 0.000 0.856 311 R HN 0.296 nan 8.270 nan 0.000 0.437 312 E N -0.905 119.200 120.200 -0.160 0.000 2.077 312 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 312 E C 1.834 178.422 176.600 -0.021 0.000 0.989 312 E CA 1.594 57.913 56.400 -0.136 0.000 0.800 312 E CB -0.362 29.201 29.700 -0.227 0.000 0.746 312 E HN 0.387 nan 8.360 nan 0.000 0.452 313 Y N 0.337 120.642 120.300 0.008 0.000 2.145 313 Y HA -0.128 4.421 4.550 -0.002 0.000 0.286 313 Y C 2.103 178.014 175.900 0.018 0.000 1.145 313 Y CA 0.694 58.813 58.100 0.032 0.000 1.148 313 Y CB -0.826 37.663 38.460 0.048 0.000 0.981 313 Y HN 0.030 nan 8.280 nan 0.000 0.507 314 L N -0.428 120.887 121.223 0.154 0.000 2.017 314 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 314 L C 2.062 178.967 176.870 0.058 0.000 1.073 314 L CA 1.469 56.360 54.840 0.085 0.000 0.745 314 L CB -0.595 41.492 42.059 0.046 0.000 0.894 314 L HN 0.114 nan 8.230 nan 0.000 0.432 315 D N 0.374 120.798 120.400 0.038 0.000 2.158 315 D HA -0.184 4.455 4.640 -0.003 0.000 0.197 315 D C 2.015 178.335 176.300 0.033 0.000 0.995 315 D CA 1.592 55.605 54.000 0.022 0.000 0.846 315 D CB 0.031 40.833 40.800 0.002 0.000 0.941 315 D HN 0.344 nan 8.370 nan 0.000 0.456 316 A N -0.632 122.223 122.820 0.058 0.000 2.251 316 A HA 0.404 4.723 4.320 -0.003 0.000 0.209 316 A C 1.748 179.368 177.584 0.059 0.000 1.187 316 A CA 1.059 53.130 52.037 0.057 0.000 0.823 316 A CB -0.106 18.942 19.000 0.079 0.000 0.846 316 A HN 0.248 nan 8.150 nan 0.000 0.486 317 G N -0.712 108.125 108.800 0.062 0.000 2.143 317 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.248 317 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.248 317 G C 0.090 175.025 174.900 0.057 0.000 0.991 317 G CA 0.283 45.414 45.100 0.052 0.000 0.689 317 G HN 0.469 nan 8.290 nan 0.000 0.522 318 I N 1.674 122.292 120.570 0.079 0.000 2.529 318 I HA 0.190 4.358 4.170 -0.003 0.000 0.284 318 I C 1.160 177.302 176.117 0.043 0.000 1.082 318 I CA -0.194 61.142 61.300 0.059 0.000 1.406 318 I CB 0.924 38.959 38.000 0.058 0.000 1.405 318 I HN 0.028 nan 8.210 nan 0.000 0.548 319 T N 6.143 120.709 114.554 0.020 0.000 2.829 319 T HA 0.158 4.507 4.350 -0.003 0.000 0.293 319 T C -0.076 174.633 174.700 0.015 0.000 0.970 319 T CA -0.159 61.948 62.100 0.012 0.000 1.168 319 T CB 0.175 69.043 68.868 -0.000 0.000 0.911 319 T HN 0.237 nan 8.240 nan 0.000 0.535 320 V N 3.846 123.782 119.914 0.036 0.000 2.407 320 V HA 0.678 4.796 4.120 -0.003 0.000 0.291 320 V C 0.759 176.900 176.094 0.078 0.000 1.018 320 V CA -0.695 61.648 62.300 0.072 0.000 0.842 320 V CB 1.591 33.486 31.823 0.121 0.000 0.996 320 V HN 1.013 nan 8.190 nan 0.000 0.426 321 G N 2.711 111.565 108.800 0.092 0.000 2.795 321 G HA2 0.776 4.734 3.960 -0.003 0.000 0.267 321 G HA3 0.776 4.734 3.960 -0.003 0.000 0.267 321 G C -1.638 173.396 174.900 0.224 0.000 1.362 321 G CA -0.525 44.639 45.100 0.107 0.000 1.048 321 G HN 0.433 nan 8.290 nan 0.000 0.547 322 F N -1.507 118.471 119.950 0.046 0.000 2.601 322 F HA 0.666 5.191 4.527 -0.003 0.000 0.309 322 F C 0.258 176.090 175.800 0.053 0.000 1.089 322 F CA 0.067 58.106 58.000 0.064 0.000 0.940 322 F CB 2.421 41.446 39.000 0.042 0.000 1.273 322 F HN 0.863 nan 8.300 nan 0.000 0.450 323 G N 0.240 109.014 108.800 -0.043 0.000 2.687 323 G HA2 0.430 4.389 3.960 -0.003 0.000 0.291 323 G HA3 0.430 4.389 3.960 -0.003 0.000 0.291 323 G C -0.370 174.551 174.900 0.035 0.000 1.420 323 G CA -0.064 45.088 45.100 0.087 0.000 0.796 323 G HN 0.763 nan 8.290 nan 0.000 0.485 324 T N -3.596 111.017 114.554 0.098 0.000 2.990 324 T HA 0.363 4.712 4.350 -0.003 0.000 0.250 324 T C 1.143 175.893 174.700 0.084 0.000 1.041 324 T CA 1.271 63.426 62.100 0.093 0.000 1.010 324 T CB -0.139 68.800 68.868 0.119 0.000 1.003 324 T HN 1.783 nan 8.240 nan 0.000 0.499 325 T N 0.527 115.152 114.554 0.118 0.000 0.541 325 T HA -0.031 4.317 4.350 -0.003 0.000 0.774 325 T C 0.481 175.247 174.700 0.110 0.000 0.992 325 T CA 0.568 62.762 62.100 0.157 0.000 4.077 325 T CB -1.298 67.752 68.868 0.302 0.000 2.303 325 T HN 1.125 nan 8.240 nan 0.000 0.398 326 G N 0.379 109.304 108.800 0.208 0.000 2.606 326 G HA2 0.434 4.393 3.960 -0.003 0.000 0.252 326 G HA3 0.434 4.393 3.960 -0.003 0.000 0.252 326 G C 1.019 176.047 174.900 0.213 0.000 1.206 326 G CA 0.257 45.513 45.100 0.260 0.000 0.861 326 G HN 0.881 nan 8.290 nan 0.000 0.561 327 S N 0.392 116.192 115.700 0.167 0.000 2.660 327 S HA 0.086 4.554 4.470 -0.003 0.000 0.223 327 S C 2.101 176.787 174.600 0.143 0.000 0.963 327 S CA 0.465 58.745 58.200 0.132 0.000 0.932 327 S CB 0.146 63.408 63.200 0.104 0.000 0.775 327 S HN 0.775 nan 8.310 nan 0.000 0.531 328 A N 0.462 123.406 122.820 0.207 0.000 2.178 328 A HA 0.298 4.617 4.320 -0.003 0.000 0.211 328 A C 1.398 179.269 177.584 0.478 0.000 1.157 328 A CA 0.250 52.457 52.037 0.282 0.000 0.780 328 A CB 0.107 19.220 19.000 0.188 0.000 0.828 328 A HN 0.318 nan 8.150 nan 0.000 0.476 329 S N -0.456 115.419 115.700 0.291 0.000 2.665 329 S HA 0.283 4.752 4.470 -0.003 0.000 0.235 329 S C 0.269 174.862 174.600 -0.011 0.000 1.084 329 S CA -0.271 57.938 58.200 0.015 0.000 1.151 329 S CB -0.438 62.553 63.200 -0.349 0.000 1.151 329 S HN 0.552 nan 8.310 nan 0.000 0.461 330 N N 0.892 119.618 118.700 0.043 0.000 2.919 330 N HA 0.128 4.867 4.740 -0.003 0.000 0.263 330 N C -0.702 174.825 175.510 0.028 0.000 0.913 330 N CA 0.249 53.317 53.050 0.030 0.000 1.085 330 N CB 0.415 38.941 38.487 0.064 0.000 1.553 330 N HN 0.250 nan 8.380 nan 0.000 0.932 331 D N 0.844 121.272 120.400 0.046 0.000 2.643 331 D HA 0.382 5.020 4.640 -0.003 0.000 0.244 331 D C 0.123 176.465 176.300 0.070 0.000 1.257 331 D CA -0.009 54.032 54.000 0.069 0.000 0.831 331 D CB 0.644 41.486 40.800 0.070 0.000 1.043 331 D HN 0.317 nan 8.370 nan 0.000 0.488 332 G N -1.326 107.515 108.800 0.068 0.000 2.735 332 G HA2 0.512 4.470 3.960 -0.003 0.000 0.301 332 G HA3 0.512 4.470 3.960 -0.003 0.000 0.301 332 G C 0.593 175.544 174.900 0.085 0.000 1.279 332 G CA -0.818 44.325 45.100 0.072 0.000 1.019 332 G HN 0.029 nan 8.290 nan 0.000 0.497 333 G N -0.663 108.190 108.800 0.088 0.000 3.690 333 G HA2 0.108 4.067 3.960 -0.003 0.000 0.283 333 G HA3 0.108 4.067 3.960 -0.003 0.000 0.283 333 G C 0.308 175.270 174.900 0.105 0.000 1.057 333 G CA -0.305 44.855 45.100 0.099 0.000 0.821 333 G HN 0.451 nan 8.290 nan 0.000 0.526 334 N N 1.449 120.208 118.700 0.099 0.000 2.605 334 N HA 0.100 4.838 4.740 -0.003 0.000 0.258 334 N C 1.343 176.917 175.510 0.107 0.000 1.156 334 N CA -0.567 52.543 53.050 0.101 0.000 1.008 334 N CB 0.821 39.358 38.487 0.084 0.000 1.354 334 N HN 0.059 nan 8.380 nan 0.000 0.509 335 L N 4.389 125.686 121.223 0.123 0.000 2.027 335 L HA -0.007 4.331 4.340 -0.003 0.000 0.206 335 L C 1.768 178.657 176.870 0.033 0.000 1.074 335 L CA 1.417 56.335 54.840 0.129 0.000 0.745 335 L CB -0.881 41.267 42.059 0.149 0.000 0.898 335 L HN 0.555 nan 8.230 nan 0.000 0.433 336 L N -0.041 121.196 121.223 0.025 0.000 2.012 336 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 336 L C 2.338 179.158 176.870 -0.084 0.000 1.073 336 L CA 2.207 57.000 54.840 -0.079 0.000 0.748 336 L CB -1.526 40.486 42.059 -0.078 0.000 0.891 336 L HN 0.319 nan 8.230 nan 0.000 0.431 337 G N -1.265 107.527 108.800 -0.013 0.000 2.440 337 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.218 337 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.218 337 G C 1.252 176.154 174.900 0.003 0.000 1.154 337 G CA 0.875 45.972 45.100 -0.004 0.000 0.767 337 G HN 0.443 nan 8.290 nan 0.000 0.552 338 D N 0.424 120.848 120.400 0.041 0.000 2.218 338 D HA -0.045 4.593 4.640 -0.003 0.000 0.204 338 D C 2.620 178.950 176.300 0.050 0.000 0.976 338 D CA 0.260 54.326 54.000 0.109 0.000 0.853 338 D CB -0.194 40.764 40.800 0.264 0.000 0.939 338 D HN 0.316 nan 8.370 nan 0.000 0.481 339 L N 0.257 121.380 121.223 -0.167 0.000 2.079 339 L HA -0.153 4.186 4.340 -0.003 0.000 0.210 339 L C 2.581 179.393 176.870 -0.098 0.000 1.081 339 L CA 1.013 55.670 54.840 -0.305 0.000 0.752 339 L CB -0.387 41.436 42.059 -0.393 0.000 0.896 339 L HN 0.000 nan 8.230 nan 0.000 0.433 340 R N 0.788 121.249 120.500 -0.064 0.000 2.096 340 R HA -0.165 4.174 4.340 -0.003 0.000 0.235 340 R C 2.331 178.638 176.300 0.011 0.000 1.127 340 R CA 1.267 57.351 56.100 -0.027 0.000 0.968 340 R CB -0.200 30.081 30.300 -0.031 0.000 0.861 340 R HN 0.319 nan 8.270 nan 0.000 0.440 341 L N 0.177 121.418 121.223 0.031 0.000 2.012 341 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 341 L C 2.756 179.679 176.870 0.089 0.000 1.073 341 L CA 1.498 56.365 54.840 0.046 0.000 0.748 341 L CB -0.659 41.432 42.059 0.055 0.000 0.891 341 L HN 0.318 nan 8.230 nan 0.000 0.431 342 A N 0.042 122.967 122.820 0.175 0.000 1.898 342 A HA -0.116 4.202 4.320 -0.003 0.000 0.216 342 A C 2.577 180.334 177.584 0.289 0.000 1.181 342 A CA 1.572 53.817 52.037 0.346 0.000 0.620 342 A CB -0.751 18.561 19.000 0.521 0.000 0.819 342 A HN 0.385 nan 8.150 nan 0.000 0.442 343 A N -0.376 122.529 122.820 0.142 0.000 1.917 343 A HA -0.113 4.205 4.320 -0.003 0.000 0.219 343 A C 2.157 179.764 177.584 0.038 0.000 1.182 343 A CA 1.795 53.883 52.037 0.087 0.000 0.633 343 A CB -0.522 18.500 19.000 0.036 0.000 0.819 343 A HN 0.491 nan 8.150 nan 0.000 0.448 344 L N -1.870 119.356 121.223 0.005 0.000 2.253 344 L HA 0.081 4.420 4.340 -0.003 0.000 0.205 344 L C 2.922 179.727 176.870 -0.110 0.000 1.078 344 L CA 0.715 55.510 54.840 -0.075 0.000 0.805 344 L CB -0.387 41.636 42.059 -0.059 0.000 0.963 344 L HN 0.367 nan 8.230 nan 0.000 0.459 345 A N -1.050 121.739 122.820 -0.051 0.000 2.014 345 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 345 A C 2.005 179.498 177.584 -0.152 0.000 1.163 345 A CA 0.998 52.973 52.037 -0.103 0.000 0.652 345 A CB -0.672 18.270 19.000 -0.096 0.000 0.808 345 A HN 0.391 nan 8.150 nan 0.000 0.449 346 H N -0.271 118.754 119.070 -0.075 0.000 2.524 346 H HA 0.013 4.567 4.556 -0.003 0.000 0.282 346 H C 2.123 177.308 175.328 -0.237 0.000 1.016 346 H CA 1.170 57.172 56.048 -0.077 0.000 1.270 346 H CB 0.092 29.858 29.762 0.007 0.000 1.394 346 H HN 0.539 nan 8.280 nan 0.000 0.568 347 R N 0.153 120.415 120.500 -0.397 0.000 2.066 347 R HA -0.077 4.261 4.340 -0.003 0.000 0.232 347 R C -0.630 175.354 176.300 -0.527 0.000 1.131 347 R CA 1.018 56.495 56.100 -1.038 0.000 0.955 347 R CB -1.145 28.257 30.300 -1.498 0.000 0.851 347 R HN 0.286 nan 8.270 nan 0.000 0.432 348 P HA -0.042 nan 4.420 nan 0.000 0.231 348 P C 0.435 177.720 177.300 -0.025 0.000 1.158 348 P CA 1.055 64.085 63.100 -0.116 0.000 0.763 348 P CB 0.095 31.734 31.700 -0.101 0.000 0.805 349 A N -0.889 121.923 122.820 -0.013 0.000 2.119 349 A HA -0.052 4.266 4.320 -0.003 0.000 0.216 349 A C 0.896 178.544 177.584 0.105 0.000 1.152 349 A CA 1.139 53.201 52.037 0.042 0.000 0.708 349 A CB -0.290 18.739 19.000 0.048 0.000 0.805 349 A HN 0.047 nan 8.150 nan 0.000 0.460 350 D N -1.306 119.214 120.400 0.199 0.000 2.656 350 D HA 0.199 4.838 4.640 -0.003 0.000 0.303 350 D C -2.251 174.305 176.300 0.428 0.000 1.199 350 D CA -1.016 53.158 54.000 0.290 0.000 0.797 350 D CB 0.854 41.856 40.800 0.337 0.000 1.170 350 D HN 0.066 nan 8.370 nan 0.000 0.509 351 P HA -0.123 nan 4.420 nan 0.000 0.217 351 P C 0.475 177.934 177.300 0.266 0.000 1.148 351 P CA 1.380 64.646 63.100 0.277 0.000 0.828 351 P CB 0.286 32.070 31.700 0.140 0.000 0.783 352 N N -1.497 117.293 118.700 0.150 0.000 2.187 352 N HA 0.083 4.821 4.740 -0.003 0.000 0.212 352 N C -0.128 175.361 175.510 -0.035 0.000 1.152 352 N CA -0.013 53.068 53.050 0.052 0.000 0.872 352 N CB 0.343 38.849 38.487 0.032 0.000 1.025 352 N HN 0.132 nan 8.380 nan 0.000 0.514 353 E N 0.983 121.148 120.200 -0.059 0.000 3.374 353 E HA 0.105 4.453 4.350 -0.003 0.000 0.223 353 E C -1.989 174.311 176.600 -0.501 0.000 1.210 353 E CA -1.539 54.751 56.400 -0.184 0.000 0.987 353 E CB 1.197 30.853 29.700 -0.073 0.000 1.322 353 E HN 0.148 nan 8.360 nan 0.000 0.404 354 P HA -0.227 nan 4.420 nan 0.000 0.222 354 P C 1.221 177.960 177.300 -0.934 0.000 1.147 354 P CA 1.103 63.113 63.100 -1.817 0.000 0.790 354 P CB 0.317 31.180 31.700 -1.395 0.000 0.780 355 E N 1.499 121.410 120.200 -0.481 0.000 2.333 355 E HA -0.181 4.167 4.350 -0.003 0.000 0.198 355 E C 1.423 177.932 176.600 -0.152 0.000 1.007 355 E CA 1.130 57.384 56.400 -0.244 0.000 0.845 355 E CB -0.627 28.976 29.700 -0.162 0.000 0.766 355 E HN 0.299 nan 8.360 nan 0.000 0.507 356 K N -0.212 120.092 120.400 -0.161 0.000 2.305 356 K HA 0.022 4.340 4.320 -0.003 0.000 0.199 356 K C 0.286 176.981 176.600 0.157 0.000 1.047 356 K CA 0.060 56.349 56.287 0.004 0.000 0.976 356 K CB 0.017 32.548 32.500 0.052 0.000 0.765 356 K HN 0.067 nan 8.250 nan 0.000 0.474 357 W N 2.319 123.617 121.300 -0.004 0.000 2.170 357 W HA 0.085 4.743 4.660 -0.003 0.000 0.342 357 W C 0.427 176.934 176.519 -0.020 0.000 1.294 357 W CA -1.034 56.314 57.345 0.005 0.000 1.246 357 W CB -0.306 29.170 29.460 0.027 0.000 1.156 357 W HN -0.062 nan 8.180 nan 0.000 0.572 358 L N 3.501 124.830 121.223 0.177 0.000 2.410 358 L HA 0.101 4.439 4.340 -0.003 0.000 0.273 358 L C 1.110 178.048 176.870 0.113 0.000 1.152 358 L CA -0.199 54.685 54.840 0.073 0.000 0.855 358 L CB 0.029 42.077 42.059 -0.019 0.000 1.129 358 L HN 0.438 nan 8.230 nan 0.000 0.463 359 S N 2.004 117.753 115.700 0.083 0.000 2.652 359 S HA 0.449 4.917 4.470 -0.003 0.000 0.270 359 S C 1.091 175.725 174.600 0.055 0.000 1.243 359 S CA -0.237 58.011 58.200 0.080 0.000 0.999 359 S CB 1.764 65.004 63.200 0.066 0.000 0.973 359 S HN 0.684 nan 8.310 nan 0.000 0.544 360 A N 1.763 124.613 122.820 0.049 0.000 1.917 360 A HA -0.135 4.184 4.320 -0.003 0.000 0.219 360 A C 2.358 179.968 177.584 0.043 0.000 1.182 360 A CA 1.581 53.633 52.037 0.024 0.000 0.633 360 A CB -0.799 18.210 19.000 0.015 0.000 0.819 360 A HN 0.915 nan 8.150 nan 0.000 0.448 361 R N -0.675 119.873 120.500 0.080 0.000 2.092 361 R HA -0.080 4.259 4.340 -0.003 0.000 0.231 361 R C 2.130 178.504 176.300 0.124 0.000 1.119 361 R CA 1.387 57.583 56.100 0.161 0.000 0.970 361 R CB -0.256 30.144 30.300 0.168 0.000 0.864 361 R HN 0.688 nan 8.270 nan 0.000 0.440 362 E N 0.602 120.838 120.200 0.059 0.000 2.110 362 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 362 E C 1.975 178.555 176.600 -0.032 0.000 0.988 362 E CA 0.976 57.383 56.400 0.012 0.000 0.804 362 E CB -0.015 29.699 29.700 0.024 0.000 0.745 362 E HN 0.272 nan 8.360 nan 0.000 0.458 363 L N 0.456 121.663 121.223 -0.027 0.000 2.027 363 L HA -0.179 4.159 4.340 -0.003 0.000 0.206 363 L C 2.420 179.191 176.870 -0.165 0.000 1.074 363 L CA 0.821 55.607 54.840 -0.089 0.000 0.745 363 L CB -0.305 41.688 42.059 -0.110 0.000 0.898 363 L HN 0.155 nan 8.230 nan 0.000 0.433 364 L N -0.529 120.632 121.223 -0.102 0.000 2.079 364 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 364 L C 2.824 179.485 176.870 -0.349 0.000 1.081 364 L CA 1.243 56.038 54.840 -0.075 0.000 0.752 364 L CB -0.498 41.678 42.059 0.195 0.000 0.896 364 L HN 0.250 nan 8.230 nan 0.000 0.433 365 R N 0.170 120.286 120.500 -0.640 0.000 2.083 365 R HA -0.191 4.147 4.340 -0.003 0.000 0.237 365 R C 2.369 178.402 176.300 -0.445 0.000 1.137 365 R CA 1.659 57.147 56.100 -1.021 0.000 0.951 365 R CB -0.183 29.698 30.300 -0.699 0.000 0.851 365 R HN 0.257 nan 8.270 nan 0.000 0.434 366 M N -0.232 119.244 119.600 -0.207 0.000 2.149 366 M HA -0.147 4.332 4.480 -0.003 0.000 0.261 366 M C 2.235 178.531 176.300 -0.007 0.000 1.064 366 M CA 1.928 57.210 55.300 -0.030 0.000 1.102 366 M CB -0.128 32.562 32.600 0.149 0.000 1.369 366 M HN 0.301 nan 8.290 nan 0.000 0.408 367 A N -0.475 122.299 122.820 -0.077 0.000 2.206 367 A HA -0.024 4.294 4.320 -0.003 0.000 0.211 367 A C 1.872 179.441 177.584 -0.024 0.000 1.158 367 A CA 1.488 53.510 52.037 -0.025 0.000 0.761 367 A CB -0.628 18.305 19.000 -0.112 0.000 0.801 367 A HN 0.595 nan 8.150 nan 0.000 0.473 368 T N -3.660 110.836 114.554 -0.098 0.000 3.409 368 T HA 0.149 4.497 4.350 -0.003 0.000 0.188 368 T C 1.792 176.442 174.700 -0.084 0.000 0.929 368 T CA 0.415 62.483 62.100 -0.054 0.000 1.184 368 T CB -0.233 68.643 68.868 0.013 0.000 1.570 368 T HN 0.161 nan 8.240 nan 0.000 0.367 369 R N 1.318 121.728 120.500 -0.149 0.000 2.096 369 R HA 0.022 4.360 4.340 -0.003 0.000 0.235 369 R C 2.583 178.820 176.300 -0.104 0.000 1.127 369 R CA 1.762 57.801 56.100 -0.102 0.000 0.968 369 R CB -1.043 29.198 30.300 -0.098 0.000 0.861 369 R HN 0.590 nan 8.270 nan 0.000 0.440 370 G N -0.606 108.121 108.800 -0.122 0.000 2.433 370 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.216 370 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.216 370 G C 1.451 176.302 174.900 -0.082 0.000 1.186 370 G CA 0.865 45.920 45.100 -0.076 0.000 0.779 370 G HN 0.319 nan 8.290 nan 0.000 0.543 371 S N 0.827 116.481 115.700 -0.077 0.000 2.382 371 S HA -0.019 4.449 4.470 -0.003 0.000 0.228 371 S C 2.778 177.243 174.600 -0.226 0.000 1.027 371 S CA 1.243 59.366 58.200 -0.128 0.000 0.991 371 S CB -0.369 62.791 63.200 -0.067 0.000 0.823 371 S HN 0.598 nan 8.310 nan 0.000 0.469 372 A N 1.450 124.171 122.820 -0.166 0.000 1.883 372 A HA -0.185 4.134 4.320 -0.003 0.000 0.217 372 A C 1.965 179.430 177.584 -0.199 0.000 1.186 372 A CA 1.711 53.643 52.037 -0.175 0.000 0.624 372 A CB -0.600 18.345 19.000 -0.092 0.000 0.822 372 A HN 0.574 nan 8.150 nan 0.000 0.444 373 E N -0.983 119.126 120.200 -0.153 0.000 2.106 373 E HA -0.162 4.186 4.350 -0.003 0.000 0.192 373 E C 2.029 178.514 176.600 -0.192 0.000 0.984 373 E CA 1.107 57.427 56.400 -0.133 0.000 0.806 373 E CB -0.404 29.249 29.700 -0.078 0.000 0.750 373 E HN 0.670 nan 8.360 nan 0.000 0.458 374 C N 0.452 119.594 119.300 -0.263 0.000 2.413 374 C HA -0.135 4.323 4.460 -0.003 0.000 0.276 374 C C 2.179 176.689 174.990 -0.801 0.000 1.248 374 C CA 0.464 59.230 59.018 -0.420 0.000 1.742 374 C CB -0.632 26.808 27.740 -0.501 0.000 2.017 374 C HN 0.349 nan 8.230 nan 0.000 0.481 375 L N 0.528 121.253 121.223 -0.829 0.000 2.599 375 L HA 0.220 4.558 4.340 -0.003 0.000 0.230 375 L C 1.782 178.408 176.870 -0.407 0.000 1.141 375 L CA 1.431 55.718 54.840 -0.923 0.000 0.877 375 L CB -1.259 40.240 42.059 -0.933 0.000 1.009 375 L HN 0.498 nan 8.230 nan 0.000 0.447 376 G N 0.510 109.150 108.800 -0.268 0.000 2.272 376 G HA2 -0.285 3.674 3.960 -0.003 0.000 0.280 376 G HA3 -0.285 3.674 3.960 -0.003 0.000 0.280 376 G C 0.208 175.060 174.900 -0.079 0.000 1.067 376 G CA -0.191 44.839 45.100 -0.118 0.000 0.902 376 G HN 0.174 nan 8.290 nan 0.000 0.500 377 R N -0.496 119.940 120.500 -0.106 0.000 2.396 377 R HA 0.316 4.655 4.340 -0.003 0.000 0.292 377 R C -2.012 174.255 176.300 -0.054 0.000 1.240 377 R CA -1.996 54.064 56.100 -0.067 0.000 1.270 377 R CB 1.407 31.663 30.300 -0.074 0.000 1.108 377 R HN 0.140 nan 8.270 nan 0.000 0.573 378 P HA -0.061 nan 4.420 nan 0.000 0.233 378 P C 0.457 177.744 177.300 -0.022 0.000 1.167 378 P CA 0.752 63.831 63.100 -0.035 0.000 0.770 378 P CB 0.334 32.010 31.700 -0.040 0.000 0.837 379 D N -1.356 119.024 120.400 -0.033 0.000 2.340 379 D HA 0.012 4.650 4.640 -0.003 0.000 0.220 379 D C 0.582 176.938 176.300 0.094 0.000 1.039 379 D CA 0.351 54.354 54.000 0.005 0.000 0.866 379 D CB -0.158 40.565 40.800 -0.129 0.000 0.913 379 D HN 0.187 nan 8.370 nan 0.000 0.523 380 L N -1.979 119.274 121.223 0.051 0.000 2.235 380 L HA 0.614 4.952 4.340 -0.003 0.000 0.260 380 L C 1.391 178.286 176.870 0.043 0.000 1.025 380 L CA -0.830 54.045 54.840 0.058 0.000 0.836 380 L CB 1.667 43.743 42.059 0.028 0.000 1.395 380 L HN 0.040 nan 8.230 nan 0.000 0.443 381 G N 0.211 109.042 108.800 0.053 0.000 2.184 381 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.264 381 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.264 381 G C -0.322 174.647 174.900 0.115 0.000 0.975 381 G CA 0.140 45.275 45.100 0.058 0.000 0.642 381 G HN 0.344 nan 8.290 nan 0.000 0.536 382 V N 0.884 120.868 119.914 0.117 0.000 2.668 382 V HA 0.453 4.571 4.120 -0.003 0.000 0.304 382 V C 0.310 176.466 176.094 0.103 0.000 1.071 382 V CA -0.837 61.544 62.300 0.135 0.000 0.894 382 V CB 1.936 33.824 31.823 0.107 0.000 1.008 382 V HN 0.255 nan 8.190 nan 0.000 0.425 383 L N 5.790 127.068 121.223 0.091 0.000 2.375 383 L HA 0.515 4.853 4.340 -0.003 0.000 0.276 383 L C 0.373 177.268 176.870 0.042 0.000 1.162 383 L CA 0.331 55.205 54.840 0.056 0.000 0.991 383 L CB -0.224 41.856 42.059 0.035 0.000 1.315 383 L HN 0.883 nan 8.230 nan 0.000 0.431 384 E N 1.556 121.785 120.200 0.048 0.000 2.430 384 E HA 0.263 4.611 4.350 -0.003 0.000 0.279 384 E C -1.059 175.567 176.600 0.044 0.000 1.003 384 E CA -1.035 55.389 56.400 0.040 0.000 0.801 384 E CB 1.278 31.004 29.700 0.043 0.000 1.313 384 E HN 0.279 nan 8.360 nan 0.000 0.459 385 E N 0.241 120.463 120.200 0.035 0.000 2.608 385 E HA 0.101 4.450 4.350 -0.003 0.000 0.259 385 E C 0.650 177.286 176.600 0.060 0.000 0.951 385 E CA 1.746 58.169 56.400 0.038 0.000 0.945 385 E CB -0.107 29.610 29.700 0.029 0.000 0.916 385 E HN 0.863 nan 8.360 nan 0.000 0.477 386 G N 4.444 113.292 108.800 0.079 0.000 2.258 386 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.233 386 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.233 386 G C 0.269 175.304 174.900 0.225 0.000 1.006 386 G CA 0.082 45.263 45.100 0.135 0.000 0.620 386 G HN 0.532 nan 8.290 nan 0.000 0.511 387 R N 0.972 121.575 120.500 0.172 0.000 2.583 387 R HA 0.706 5.044 4.340 -0.003 0.000 0.268 387 R C 0.831 177.273 176.300 0.237 0.000 1.101 387 R CA 0.126 56.362 56.100 0.226 0.000 1.180 387 R CB 0.107 30.488 30.300 0.134 0.000 1.128 387 R HN 0.765 nan 8.270 nan 0.000 0.568 388 A N 0.732 123.742 122.820 0.316 0.000 2.498 388 A HA 0.313 4.631 4.320 -0.003 0.000 0.239 388 A C 0.422 178.010 177.584 0.007 0.000 1.068 388 A CA 0.286 52.396 52.037 0.123 0.000 0.766 388 A CB 0.064 19.212 19.000 0.247 0.000 1.003 388 A HN 0.737 nan 8.150 nan 0.000 0.497 389 A N 3.046 125.812 122.820 -0.090 0.000 3.048 389 A HA 0.422 4.740 4.320 -0.003 0.000 0.264 389 A C -0.624 176.945 177.584 -0.025 0.000 1.796 389 A CA -0.248 51.755 52.037 -0.057 0.000 1.445 389 A CB -0.747 18.198 19.000 -0.092 0.000 1.074 389 A HN 0.629 nan 8.150 nan 0.000 0.621 390 D N 1.054 121.461 120.400 0.012 0.000 2.414 390 D HA 0.602 5.240 4.640 -0.003 0.000 0.232 390 D C -0.481 175.837 176.300 0.030 0.000 1.070 390 D CA 0.321 54.335 54.000 0.024 0.000 0.839 390 D CB 1.083 41.912 40.800 0.048 0.000 1.079 390 D HN 0.395 nan 8.370 nan 0.000 0.521 391 I N 1.164 121.740 120.570 0.010 0.000 2.569 391 I HA 0.650 4.818 4.170 -0.003 0.000 0.290 391 I C -0.634 175.466 176.117 -0.028 0.000 1.088 391 I CA -1.055 60.252 61.300 0.011 0.000 1.047 391 I CB 2.193 40.190 38.000 -0.005 0.000 1.237 391 I HN 0.281 nan 8.210 nan 0.000 0.421 392 A N 4.985 127.798 122.820 -0.012 0.000 2.343 392 A HA 0.835 5.153 4.320 -0.003 0.000 0.316 392 A C -1.050 176.422 177.584 -0.188 0.000 1.104 392 A CA -0.407 51.516 52.037 -0.190 0.000 0.768 392 A CB 1.211 20.093 19.000 -0.196 0.000 1.213 392 A HN 0.780 nan 8.150 nan 0.000 0.456 393 C N 1.860 120.924 119.300 -0.393 0.000 2.563 393 C HA 0.762 5.220 4.460 -0.003 0.000 0.314 393 C C -0.571 174.222 174.990 -0.328 0.000 1.199 393 C CA -0.875 58.053 59.018 -0.150 0.000 1.564 393 C CB 0.656 28.352 27.740 -0.073 0.000 2.173 393 C HN 0.818 nan 8.230 nan 0.000 0.485 394 W N 1.292 122.594 121.300 0.002 0.000 2.761 394 W HA 0.489 5.148 4.660 -0.002 0.000 0.340 394 W C -0.074 176.444 176.519 -0.002 0.000 1.072 394 W CA -0.709 56.637 57.345 0.002 0.000 1.215 394 W CB 1.222 30.685 29.460 0.004 0.000 1.420 394 W HN 0.535 nan 8.180 nan 0.000 0.519 395 R N 2.152 122.765 120.500 0.189 0.000 2.490 395 R HA 0.228 4.566 4.340 -0.003 0.000 0.280 395 R C 0.754 177.123 176.300 0.115 0.000 1.077 395 R CA -0.176 55.991 56.100 0.112 0.000 1.065 395 R CB 1.051 31.391 30.300 0.066 0.000 1.003 395 R HN 0.473 nan 8.270 nan 0.000 0.470 396 L N 1.546 122.813 121.223 0.073 0.000 2.664 396 L HA 0.040 4.379 4.340 -0.003 0.000 0.233 396 L C 0.581 177.466 176.870 0.025 0.000 1.113 396 L CA 0.230 55.099 54.840 0.048 0.000 0.896 396 L CB 0.072 42.151 42.059 0.033 0.000 1.163 396 L HN 0.625 nan 8.230 nan 0.000 0.497 397 D N -0.494 119.921 120.400 0.026 0.000 2.427 397 D HA 0.104 4.742 4.640 -0.003 0.000 0.224 397 D C 0.856 177.164 176.300 0.014 0.000 1.157 397 D CA -0.161 53.847 54.000 0.013 0.000 0.828 397 D CB -0.060 40.746 40.800 0.010 0.000 0.974 397 D HN 0.020 nan 8.370 nan 0.000 0.498 398 G N -0.255 108.558 108.800 0.021 0.000 2.572 398 G HA2 0.239 4.198 3.960 -0.003 0.000 0.261 398 G HA3 0.239 4.198 3.960 -0.003 0.000 0.261 398 G C 0.881 175.788 174.900 0.011 0.000 1.197 398 G CA -0.558 44.553 45.100 0.019 0.000 0.870 398 G HN 0.091 nan 8.290 nan 0.000 0.548 399 V N 0.444 120.364 119.914 0.010 0.000 2.626 399 V HA -0.094 4.024 4.120 -0.003 0.000 0.252 399 V C 2.182 178.279 176.094 0.006 0.000 1.067 399 V CA 2.470 64.774 62.300 0.006 0.000 1.081 399 V CB -0.433 31.394 31.823 0.007 0.000 0.686 399 V HN 0.835 nan 8.190 nan 0.000 0.468 400 D N -0.638 119.768 120.400 0.010 0.000 2.363 400 D HA -0.097 4.541 4.640 -0.003 0.000 0.226 400 D C 1.676 177.979 176.300 0.006 0.000 1.020 400 D CA 0.481 54.487 54.000 0.010 0.000 0.892 400 D CB -0.290 40.518 40.800 0.015 0.000 0.900 400 D HN 0.486 nan 8.370 nan 0.000 0.531 401 R N 0.090 120.592 120.500 0.003 0.000 2.565 401 R HA 0.236 4.574 4.340 -0.003 0.000 0.347 401 R C -0.166 176.123 176.300 -0.019 0.000 1.010 401 R CA -0.331 55.766 56.100 -0.005 0.000 1.126 401 R CB 1.477 31.777 30.300 0.001 0.000 1.331 401 R HN -0.015 nan 8.270 nan 0.000 0.552 402 V N 0.980 120.884 119.914 -0.018 0.000 2.673 402 V HA 0.117 4.235 4.120 -0.003 0.000 0.303 402 V C 1.442 177.509 176.094 -0.045 0.000 1.046 402 V CA 1.621 63.902 62.300 -0.032 0.000 1.126 402 V CB 1.031 32.842 31.823 -0.019 0.000 0.934 402 V HN 0.772 nan 8.190 nan 0.000 0.487 403 G N 3.526 112.271 108.800 -0.092 0.000 2.175 403 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.244 403 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.244 403 G C 0.101 174.881 174.900 -0.200 0.000 0.982 403 G CA -0.030 44.992 45.100 -0.130 0.000 0.641 403 G HN 0.762 nan 8.290 nan 0.000 0.527 404 V N 2.163 121.988 119.914 -0.148 0.000 2.521 404 V HA 0.250 4.368 4.120 -0.003 0.000 0.286 404 V C 1.588 177.560 176.094 -0.202 0.000 1.034 404 V CA 0.174 62.418 62.300 -0.093 0.000 1.045 404 V CB 1.049 32.847 31.823 -0.043 0.000 0.974 404 V HN 0.405 nan 8.190 nan 0.000 0.480 405 H N 1.918 120.989 119.070 0.002 0.000 2.516 405 H HA 0.140 4.694 4.556 -0.003 0.000 0.284 405 H C 0.279 175.607 175.328 -0.001 0.000 0.999 405 H CA 0.341 56.390 56.048 0.001 0.000 1.303 405 H CB 0.819 30.583 29.762 0.003 0.000 1.452 405 H HN 0.586 nan 8.280 nan 0.000 0.530 406 D N 0.484 120.945 120.400 0.103 0.000 2.471 406 D HA 0.141 4.780 4.640 -0.003 0.000 0.245 406 D C -2.056 174.255 176.300 0.019 0.000 1.116 406 D CA -2.204 51.826 54.000 0.050 0.000 0.853 406 D CB 2.297 43.126 40.800 0.048 0.000 1.123 406 D HN -0.065 nan 8.370 nan 0.000 0.540 407 P HA -0.060 nan 4.420 nan 0.000 0.217 407 P C 1.015 178.300 177.300 -0.026 0.000 1.150 407 P CA 1.102 64.196 63.100 -0.010 0.000 0.832 407 P CB 0.341 32.037 31.700 -0.006 0.000 0.787 408 A N -0.564 122.242 122.820 -0.024 0.000 1.873 408 A HA -0.148 4.170 4.320 -0.003 0.000 0.215 408 A C 2.211 179.774 177.584 -0.034 0.000 1.186 408 A CA 1.331 53.347 52.037 -0.035 0.000 0.616 408 A CB -1.541 17.445 19.000 -0.023 0.000 0.823 408 A HN 0.098 nan 8.150 nan 0.000 0.442 409 I N -0.216 120.348 120.570 -0.010 0.000 2.226 409 I HA -0.194 3.974 4.170 -0.003 0.000 0.245 409 I C 2.677 178.781 176.117 -0.021 0.000 1.100 409 I CA 1.068 62.366 61.300 -0.004 0.000 1.374 409 I CB -0.625 37.387 38.000 0.021 0.000 1.057 409 I HN 0.403 nan 8.210 nan 0.000 0.413 410 G N 1.041 109.830 108.800 -0.020 0.000 2.442 410 G HA2 -0.265 3.693 3.960 -0.003 0.000 0.219 410 G HA3 -0.265 3.693 3.960 -0.003 0.000 0.219 410 G C 1.635 176.496 174.900 -0.065 0.000 1.141 410 G CA 0.440 45.524 45.100 -0.027 0.000 0.763 410 G HN 0.239 nan 8.290 nan 0.000 0.554 411 L N -0.109 121.050 121.223 -0.106 0.000 2.131 411 L HA 0.073 4.411 4.340 -0.003 0.000 0.210 411 L C 2.292 179.037 176.870 -0.208 0.000 1.092 411 L CA 1.331 56.048 54.840 -0.205 0.000 0.759 411 L CB -0.162 41.718 42.059 -0.298 0.000 0.903 411 L HN 0.166 nan 8.230 nan 0.000 0.435 412 I N -1.775 118.711 120.570 -0.140 0.000 3.081 412 I HA -0.014 4.154 4.170 -0.003 0.000 0.274 412 I C 1.727 177.804 176.117 -0.068 0.000 1.178 412 I CA 0.738 61.969 61.300 -0.115 0.000 1.460 412 I CB -0.143 37.800 38.000 -0.094 0.000 1.137 412 I HN 0.126 nan 8.210 nan 0.000 0.443 413 M N -0.318 119.255 119.600 -0.045 0.000 2.371 413 M HA 0.249 4.727 4.480 -0.003 0.000 0.246 413 M C 0.595 176.886 176.300 -0.015 0.000 1.103 413 M CA 0.312 55.600 55.300 -0.019 0.000 1.010 413 M CB -0.789 31.811 32.600 0.001 0.000 1.457 413 M HN 0.288 nan 8.290 nan 0.000 0.486 414 T N -2.066 112.473 114.554 -0.026 0.000 2.865 414 T HA 0.820 5.168 4.350 -0.003 0.000 0.294 414 T C 0.049 174.737 174.700 -0.020 0.000 1.119 414 T CA -0.193 61.898 62.100 -0.015 0.000 1.007 414 T CB 2.728 71.591 68.868 -0.009 0.000 1.225 414 T HN 0.400 nan 8.240 nan 0.000 0.515 415 G N -0.299 108.497 108.800 -0.006 0.000 2.525 415 G HA2 0.102 4.061 3.960 -0.003 0.000 0.685 415 G HA3 0.102 4.061 3.960 -0.003 0.000 0.685 415 G C -0.173 174.734 174.900 0.011 0.000 1.285 415 G CA -0.399 44.703 45.100 0.004 0.000 0.849 415 G HN 0.967 nan 8.290 nan 0.000 0.653 416 L N 0.140 121.376 121.223 0.021 0.000 2.554 416 L HA 0.430 4.768 4.340 -0.003 0.000 0.225 416 L C 1.362 178.252 176.870 0.034 0.000 1.104 416 L CA 1.124 55.978 54.840 0.024 0.000 0.866 416 L CB 0.489 42.562 42.059 0.023 0.000 1.047 416 L HN 0.642 nan 8.230 nan 0.000 0.468 417 S N -1.243 114.485 115.700 0.047 0.000 2.536 417 S HA 0.278 4.747 4.470 -0.003 0.000 0.271 417 S C -0.510 174.153 174.600 0.105 0.000 1.134 417 S CA -0.700 57.543 58.200 0.071 0.000 0.897 417 S CB 1.463 64.709 63.200 0.076 0.000 1.094 417 S HN 0.053 nan 8.310 nan 0.000 0.473 418 D N 1.896 122.373 120.400 0.128 0.000 2.363 418 D HA 0.136 4.774 4.640 -0.003 0.000 0.214 418 D C 0.045 176.581 176.300 0.393 0.000 1.093 418 D CA -0.104 54.018 54.000 0.202 0.000 0.837 418 D CB 0.280 41.158 40.800 0.130 0.000 0.948 418 D HN 0.303 nan 8.370 nan 0.000 0.507 419 R N 1.428 122.081 120.500 0.254 0.000 2.458 419 R HA 0.249 4.587 4.340 -0.003 0.000 0.303 419 R C 0.275 176.629 176.300 0.090 0.000 1.013 419 R CA -0.049 56.148 56.100 0.161 0.000 1.026 419 R CB 0.343 30.689 30.300 0.077 0.000 0.948 419 R HN 0.000 nan 8.270 nan 0.000 0.417 420 A N 2.222 124.922 122.820 -0.201 0.000 2.407 420 A HA 0.075 4.394 4.320 -0.003 0.000 0.248 420 A C 1.372 178.706 177.584 -0.417 0.000 1.082 420 A CA 0.150 51.692 52.037 -0.824 0.000 0.785 420 A CB 0.713 19.128 19.000 -0.975 0.000 1.020 420 A HN 0.794 nan 8.150 nan 0.000 0.489 421 S N 0.700 116.155 115.700 -0.407 0.000 2.356 421 S HA 0.103 4.572 4.470 -0.003 0.000 0.219 421 S C 0.471 174.956 174.600 -0.192 0.000 1.036 421 S CA 1.022 59.102 58.200 -0.199 0.000 0.965 421 S CB -0.337 62.794 63.200 -0.115 0.000 0.864 421 S HN 0.970 nan 8.310 nan 0.000 0.471 422 L N 2.196 123.277 121.223 -0.237 0.000 2.381 422 L HA 0.736 5.074 4.340 -0.003 0.000 0.274 422 L C -1.696 175.044 176.870 -0.216 0.000 0.988 422 L CA -0.481 54.253 54.840 -0.176 0.000 0.824 422 L CB 2.078 44.066 42.059 -0.119 0.000 1.263 422 L HN 0.057 nan 8.230 nan 0.000 0.410 423 V N 5.424 125.241 119.914 -0.163 0.000 2.577 423 V HA 0.640 4.759 4.120 -0.003 0.000 0.303 423 V C -0.771 175.271 176.094 -0.086 0.000 1.042 423 V CA -0.660 61.553 62.300 -0.145 0.000 0.872 423 V CB 2.016 33.749 31.823 -0.149 0.000 0.998 423 V HN 0.523 nan 8.190 nan 0.000 0.423 424 V N 5.001 124.876 119.914 -0.065 0.000 2.540 424 V HA 0.655 4.773 4.120 -0.003 0.000 0.302 424 V C -0.527 175.550 176.094 -0.027 0.000 1.035 424 V CA -0.636 61.637 62.300 -0.044 0.000 0.873 424 V CB 2.108 33.905 31.823 -0.043 0.000 0.992 424 V HN 0.606 nan 8.190 nan 0.000 0.428 425 V N 3.785 123.686 119.914 -0.021 0.000 2.525 425 V HA 0.500 4.619 4.120 -0.003 0.000 0.299 425 V C 0.433 176.520 176.094 -0.011 0.000 1.034 425 V CA -0.691 61.607 62.300 -0.003 0.000 0.863 425 V CB 1.350 33.180 31.823 0.012 0.000 0.999 425 V HN 0.998 nan 8.190 nan 0.000 0.423 426 N N 3.528 122.219 118.700 -0.014 0.000 2.725 426 N HA -0.196 4.542 4.740 -0.003 0.000 0.249 426 N C 1.052 176.518 175.510 -0.074 0.000 1.103 426 N CA 1.867 54.891 53.050 -0.042 0.000 0.707 426 N CB -0.992 37.492 38.487 -0.006 0.000 1.043 426 N HN 1.762 nan 8.380 nan 0.000 0.553 427 G N -1.334 107.421 108.800 -0.074 0.000 2.184 427 G HA2 -0.377 3.582 3.960 -0.003 0.000 0.264 427 G HA3 -0.377 3.582 3.960 -0.003 0.000 0.264 427 G C -0.163 174.705 174.900 -0.053 0.000 0.975 427 G CA 0.644 45.699 45.100 -0.076 0.000 0.642 427 G HN 0.792 nan 8.290 nan 0.000 0.536 428 Q N 0.449 120.224 119.800 -0.042 0.000 2.290 428 Q HA 0.566 4.905 4.340 -0.003 0.000 0.259 428 Q C 0.106 176.086 176.000 -0.033 0.000 0.941 428 Q CA -0.752 55.031 55.803 -0.033 0.000 0.912 428 Q CB 1.540 30.262 28.738 -0.025 0.000 1.244 428 Q HN 0.191 nan 8.270 nan 0.000 0.441 429 V N 6.919 126.812 119.914 -0.035 0.000 2.446 429 V HA 0.007 4.125 4.120 -0.003 0.000 0.276 429 V C 0.836 176.908 176.094 -0.037 0.000 1.030 429 V CA 0.504 62.781 62.300 -0.039 0.000 1.033 429 V CB 0.485 32.285 31.823 -0.039 0.000 0.993 429 V HN 0.893 nan 8.190 nan 0.000 0.477 430 L N 4.886 126.085 121.223 -0.041 0.000 2.642 430 L HA 0.334 4.672 4.340 -0.003 0.000 0.233 430 L C -0.001 176.842 176.870 -0.044 0.000 1.077 430 L CA 0.385 55.203 54.840 -0.037 0.000 0.879 430 L CB 0.794 42.834 42.059 -0.031 0.000 1.151 430 L HN 0.428 nan 8.230 nan 0.000 0.495 431 V N 0.121 119.999 119.914 -0.061 0.000 2.638 431 V HA 0.422 4.540 4.120 -0.003 0.000 0.306 431 V C -0.999 175.049 176.094 -0.077 0.000 1.052 431 V CA -0.590 61.667 62.300 -0.071 0.000 0.885 431 V CB 2.598 34.364 31.823 -0.095 0.000 0.999 431 V HN 0.084 nan 8.190 nan 0.000 0.424 432 E N 2.553 122.715 120.200 -0.064 0.000 2.331 432 E HA 0.461 4.810 4.350 -0.003 0.000 0.275 432 E C -0.284 176.284 176.600 -0.052 0.000 0.895 432 E CA -0.627 55.736 56.400 -0.061 0.000 0.753 432 E CB 1.527 31.199 29.700 -0.047 0.000 1.216 432 E HN 0.771 nan 8.360 nan 0.000 0.434 433 N N 3.214 121.883 118.700 -0.052 0.000 2.735 433 N HA -0.231 4.508 4.740 -0.003 0.000 0.248 433 N C -0.888 174.598 175.510 -0.039 0.000 1.083 433 N CA 0.957 53.983 53.050 -0.039 0.000 0.703 433 N CB -0.707 37.764 38.487 -0.027 0.000 1.005 433 N HN 0.741 nan 8.380 nan 0.000 0.550 434 E N -2.530 117.636 120.200 -0.058 0.000 2.971 434 E HA -0.299 4.050 4.350 -0.003 0.000 0.278 434 E C -0.275 176.303 176.600 -0.036 0.000 1.009 434 E CA 0.863 57.233 56.400 -0.051 0.000 0.862 434 E CB -0.683 29.002 29.700 -0.026 0.000 1.436 434 E HN 0.523 nan 8.360 nan 0.000 0.434 435 R N -0.246 120.230 120.500 -0.039 0.000 2.673 435 R HA 0.369 4.707 4.340 -0.003 0.000 0.281 435 R C -2.799 173.482 176.300 -0.032 0.000 0.991 435 R CA -2.243 53.839 56.100 -0.029 0.000 0.896 435 R CB 1.836 32.123 30.300 -0.021 0.000 1.201 435 R HN -0.203 nan 8.270 nan 0.000 0.457 436 P HA -0.044 nan 4.420 nan 0.000 0.271 436 P C 0.811 178.096 177.300 -0.024 0.000 1.216 436 P CA -0.144 62.940 63.100 -0.026 0.000 0.771 436 P CB 0.793 32.481 31.700 -0.019 0.000 0.864 437 V N 1.889 121.787 119.914 -0.026 0.000 2.878 437 V HA 0.017 4.136 4.120 -0.003 0.000 0.250 437 V C 1.233 177.316 176.094 -0.020 0.000 1.075 437 V CA 1.176 63.462 62.300 -0.024 0.000 1.096 437 V CB -0.953 30.854 31.823 -0.027 0.000 0.724 437 V HN 0.378 nan 8.190 nan 0.000 0.467 438 L N 0.343 121.554 121.223 -0.019 0.000 2.624 438 L HA 0.609 4.947 4.340 -0.003 0.000 0.222 438 L C 1.566 178.427 176.870 -0.015 0.000 1.046 438 L CA 0.537 55.367 54.840 -0.016 0.000 0.872 438 L CB -0.154 41.896 42.059 -0.016 0.000 1.190 438 L HN 0.281 nan 8.230 nan 0.000 0.487 439 A N 0.388 123.198 122.820 -0.016 0.000 2.388 439 A HA 0.104 4.422 4.320 -0.003 0.000 0.257 439 A C -0.389 177.188 177.584 -0.012 0.000 1.095 439 A CA -0.137 51.892 52.037 -0.014 0.000 0.791 439 A CB 0.163 19.154 19.000 -0.015 0.000 1.029 439 A HN 0.130 nan 8.150 nan 0.000 0.489 440 D N 3.013 123.407 120.400 -0.010 0.000 2.453 440 D HA 0.115 4.753 4.640 -0.003 0.000 0.223 440 D C 1.167 177.463 176.300 -0.007 0.000 1.183 440 D CA -0.069 53.926 54.000 -0.008 0.000 0.933 440 D CB 0.303 41.099 40.800 -0.007 0.000 1.038 440 D HN 0.554 nan 8.370 nan 0.000 0.513 441 L N 3.085 124.304 121.223 -0.006 0.000 1.971 441 L HA -0.272 4.066 4.340 -0.003 0.000 0.215 441 L C 1.710 178.579 176.870 -0.002 0.000 1.072 441 L CA 1.625 56.463 54.840 -0.004 0.000 0.758 441 L CB 0.111 42.168 42.059 -0.004 0.000 0.889 441 L HN 0.331 nan 8.230 nan 0.000 0.433 442 E N -0.629 119.569 120.200 -0.002 0.000 2.077 442 E HA -0.257 4.092 4.350 -0.003 0.000 0.193 442 E C 2.133 178.732 176.600 -0.002 0.000 0.989 442 E CA 1.254 57.653 56.400 -0.001 0.000 0.800 442 E CB -0.227 29.472 29.700 -0.002 0.000 0.746 442 E HN 0.323 nan 8.360 nan 0.000 0.452 443 R N 0.439 120.937 120.500 -0.003 0.000 2.092 443 R HA -0.054 4.284 4.340 -0.003 0.000 0.231 443 R C 2.173 178.472 176.300 -0.003 0.000 1.119 443 R CA 1.065 57.163 56.100 -0.003 0.000 0.970 443 R CB -0.223 30.075 30.300 -0.004 0.000 0.864 443 R HN 0.185 nan 8.270 nan 0.000 0.440 444 I N 0.415 120.983 120.570 -0.003 0.000 2.179 444 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 444 I C 2.264 178.382 176.117 0.001 0.000 1.088 444 I CA 1.112 62.411 61.300 -0.002 0.000 1.357 444 I CB -0.200 37.798 38.000 -0.003 0.000 1.051 444 I HN 0.047 nan 8.210 nan 0.000 0.409 445 V N 1.102 121.018 119.914 0.002 0.000 2.287 445 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 445 V C 2.724 178.819 176.094 0.001 0.000 1.053 445 V CA 2.119 64.421 62.300 0.004 0.000 1.027 445 V CB -1.083 30.743 31.823 0.004 0.000 0.646 445 V HN 0.512 nan 8.190 nan 0.000 0.447 446 A N 0.370 123.190 122.820 -0.000 0.000 1.883 446 A HA -0.250 4.068 4.320 -0.003 0.000 0.217 446 A C 2.067 179.650 177.584 -0.003 0.000 1.186 446 A CA 2.232 54.268 52.037 -0.002 0.000 0.624 446 A CB -0.743 18.255 19.000 -0.003 0.000 0.822 446 A HN 0.589 nan 8.150 nan 0.000 0.444 447 N N -0.333 118.366 118.700 -0.002 0.000 2.120 447 N HA -0.094 4.644 4.740 -0.003 0.000 0.188 447 N C 1.752 177.262 175.510 0.000 0.000 1.024 447 N CA 1.987 55.036 53.050 -0.001 0.000 0.852 447 N CB -0.847 37.639 38.487 -0.001 0.000 1.003 447 N HN 0.511 nan 8.380 nan 0.000 0.424 448 T N 0.063 114.618 114.554 0.003 0.000 2.812 448 T HA -0.051 4.298 4.350 -0.003 0.000 0.264 448 T C 1.877 176.578 174.700 0.001 0.000 1.042 448 T CA 1.395 63.500 62.100 0.007 0.000 1.140 448 T CB -0.544 68.332 68.868 0.014 0.000 0.870 448 T HN 0.263 nan 8.240 nan 0.000 0.445 449 T N 2.228 116.780 114.554 -0.003 0.000 2.759 449 T HA -0.093 4.256 4.350 -0.003 0.000 0.269 449 T C 2.330 177.018 174.700 -0.021 0.000 1.042 449 T CA 1.209 63.302 62.100 -0.011 0.000 1.140 449 T CB -0.530 68.333 68.868 -0.008 0.000 0.864 449 T HN 0.438 nan 8.240 nan 0.000 0.455 450 A N 0.622 123.433 122.820 -0.016 0.000 2.070 450 A HA 0.088 4.407 4.320 -0.003 0.000 0.220 450 A C 2.069 179.638 177.584 -0.026 0.000 1.159 450 A CA 1.026 53.051 52.037 -0.020 0.000 0.656 450 A CB -0.539 18.454 19.000 -0.012 0.000 0.800 450 A HN 0.527 nan 8.150 nan 0.000 0.453 451 L N -0.061 121.149 121.223 -0.020 0.000 2.616 451 L HA 0.187 4.525 4.340 -0.003 0.000 0.229 451 L C -0.150 176.694 176.870 -0.044 0.000 1.110 451 L CA -0.481 54.349 54.840 -0.016 0.000 0.884 451 L CB 0.052 42.119 42.059 0.013 0.000 1.115 451 L HN 0.183 nan 8.230 nan 0.000 0.481 452 I N 1.995 122.522 120.570 -0.072 0.000 2.598 452 I HA 0.081 4.249 4.170 -0.003 0.000 0.284 452 I C -1.510 174.434 176.117 -0.288 0.000 1.140 452 I CA -1.299 59.911 61.300 -0.150 0.000 1.420 452 I CB -0.372 37.559 38.000 -0.115 0.000 1.387 452 I HN -0.084 nan 8.210 nan 0.000 0.553 453 P HA 0.000 nan 4.420 nan 0.000 0.216 453 P CA 0.000 62.639 63.100 -0.769 0.000 0.800 453 P CB 0.000 30.646 31.700 -1.756 0.000 0.726