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 3oo9_1_A DATA FIRST_RESID 10 DATA SEQUENCE MSVSDGNGPI TFGSNYSDEA PKAAFASLMQ QATTSTTVPV TVNTTDHNTF DATA SEQUENCE QNNISNYLQG TPDSLATWFA GYRLQFFAAQ GLLTPIDDVW DKIGGTFNDA DATA SEQUENCE AKSLSKGLDG HYYLVPLYNY PWVVFYNKSV FQSKGYEVPA SWEAFIALAR DATA SEQUENCE KMQSDGLVPL AFADKDGWPA LGTFDILNLR INGYDYHIKL MKHEVPWTDP DATA SEQUENCE GVTKVFDQWR ELAAYQQKGA NGRTWQDAAK ALENKQAGMM FQGSNQVAAN DATA SEQUENCE YSAKNLPDLD FFVFPAINPQ YGTDYMDAPT DGFILPKKGK NAAAAKKVLQ DATA SEQUENCE YIGTAEAEAA FLKTDHWDVG LANGLIAPTY NDIQKKSVAE IGKCKSVSQF DATA SEQUENCE MDKDTVPDMA NAMIKLIQQF IDQPTPETIA TVQKSAEDQA KTIFR 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 10 M HA 0.000 nan 4.480 nan 0.000 0.227 10 M C 0.000 176.302 176.300 0.003 0.000 1.140 10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 10 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 11 S N 2.561 118.264 115.700 0.005 0.000 2.562 11 S HA 0.363 4.833 4.470 -0.001 0.000 0.281 11 S C 1.182 175.787 174.600 0.008 0.000 1.333 11 S CA -0.051 58.153 58.200 0.008 0.000 1.052 11 S CB 0.646 63.851 63.200 0.008 0.000 0.884 11 S HN 0.698 nan 8.310 nan 0.000 0.506 12 V N 4.680 124.601 119.914 0.011 0.000 2.278 12 V HA -0.223 3.897 4.120 -0.001 0.000 0.251 12 V C 2.697 178.796 176.094 0.009 0.000 1.062 12 V CA 2.557 64.863 62.300 0.011 0.000 1.038 12 V CB -1.405 30.426 31.823 0.014 0.000 0.646 12 V HN 1.053 nan 8.190 nan 0.000 0.447 13 S N -0.695 115.011 115.700 0.009 0.000 2.474 13 S HA -0.166 4.304 4.470 -0.001 0.000 0.235 13 S C 1.380 175.983 174.600 0.005 0.000 0.997 13 S CA 1.340 59.544 58.200 0.008 0.000 0.949 13 S CB -0.377 62.828 63.200 0.008 0.000 0.766 13 S HN 0.628 nan 8.310 nan 0.000 0.517 14 D N 1.800 122.203 120.400 0.004 0.000 2.348 14 D HA 0.194 4.834 4.640 -0.001 0.000 0.211 14 D C 1.008 177.308 176.300 -0.000 0.000 0.998 14 D CA 0.363 54.364 54.000 0.002 0.000 0.873 14 D CB -0.365 40.436 40.800 0.002 0.000 0.925 14 D HN 0.535 nan 8.370 nan 0.000 0.524 15 G N 0.729 109.529 108.800 0.000 0.000 2.334 15 G HA2 0.266 4.226 3.960 -0.001 0.000 0.261 15 G HA3 0.266 4.226 3.960 -0.001 0.000 0.261 15 G C -0.104 174.793 174.900 -0.004 0.000 1.257 15 G CA -0.078 45.020 45.100 -0.002 0.000 0.935 15 G HN 0.082 nan 8.290 nan 0.000 0.480 16 N N -0.019 118.678 118.700 -0.006 0.000 2.732 16 N HA 0.734 5.474 4.740 -0.001 0.000 0.259 16 N C 0.058 175.564 175.510 -0.007 0.000 1.402 16 N CA 0.161 53.206 53.050 -0.007 0.000 0.829 16 N CB 2.072 40.555 38.487 -0.007 0.000 1.495 16 N HN 1.031 nan 8.380 nan 0.000 0.511 17 G N 0.225 109.020 108.800 -0.008 0.000 2.712 17 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.683 17 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.683 17 G C -3.099 171.799 174.900 -0.004 0.000 1.320 17 G CA -1.240 43.857 45.100 -0.006 0.000 0.847 17 G HN 0.399 nan 8.290 nan 0.000 0.553 18 P HA 0.477 nan 4.420 nan 0.000 0.268 18 P C 0.263 177.569 177.300 0.010 0.000 1.205 18 P CA 0.149 63.253 63.100 0.007 0.000 0.771 18 P CB 0.470 32.177 31.700 0.011 0.000 0.858 19 I N -1.346 119.237 120.570 0.021 0.000 2.892 19 I HA 0.743 4.912 4.170 -0.001 0.000 0.306 19 I C -0.240 175.915 176.117 0.064 0.000 1.078 19 I CA -0.916 60.399 61.300 0.025 0.000 1.032 19 I CB 2.514 40.518 38.000 0.006 0.000 1.229 19 I HN 0.237 nan 8.210 nan 0.000 0.435 20 T N 0.195 114.791 114.554 0.070 0.000 2.945 20 T HA 0.681 5.030 4.350 -0.001 0.000 0.286 20 T C -0.964 173.851 174.700 0.192 0.000 1.025 20 T CA -0.473 61.711 62.100 0.141 0.000 1.039 20 T CB 1.900 70.844 68.868 0.126 0.000 1.068 20 T HN 0.487 nan 8.240 nan 0.000 0.497 21 F N 0.917 120.970 119.950 0.173 0.000 2.612 21 F HA 0.584 5.111 4.527 -0.001 0.000 0.332 21 F C 0.356 176.307 175.800 0.252 0.000 1.167 21 F CA -1.057 57.085 58.000 0.236 0.000 0.970 21 F CB 1.374 40.543 39.000 0.282 0.000 1.234 21 F HN 1.008 nan 8.300 nan 0.000 0.453 22 G N 2.631 111.768 108.800 0.562 0.000 2.358 22 G HA2 0.406 4.365 3.960 -0.001 0.000 0.273 22 G HA3 0.406 4.365 3.960 -0.001 0.000 0.273 22 G C -0.701 174.270 174.900 0.117 0.000 1.215 22 G CA -0.189 45.156 45.100 0.409 0.000 0.910 22 G HN 0.642 nan 8.290 nan 0.000 0.467 23 S N 1.252 116.852 115.700 -0.168 0.000 2.561 23 S HA 0.298 4.768 4.470 -0.001 0.000 0.303 23 S C 0.719 174.947 174.600 -0.619 0.000 1.110 23 S CA -0.934 57.033 58.200 -0.387 0.000 1.034 23 S CB 1.022 64.171 63.200 -0.085 0.000 1.010 23 S HN 0.673 nan 8.310 nan 0.000 0.482 24 N N 3.273 121.471 118.700 -0.837 0.000 2.314 24 N HA 0.046 4.786 4.740 -0.001 0.000 0.200 24 N C -0.871 174.555 175.510 -0.141 0.000 1.135 24 N CA -0.103 52.650 53.050 -0.495 0.000 0.835 24 N CB -0.491 37.696 38.487 -0.499 0.000 0.989 24 N HN 0.546 nan 8.380 nan 0.000 0.478 25 Y N 1.595 121.865 120.300 -0.049 0.000 2.570 25 Y HA 0.170 4.719 4.550 -0.001 0.000 0.336 25 Y C 1.498 177.436 175.900 0.064 0.000 1.284 25 Y CA -0.935 57.190 58.100 0.040 0.000 1.761 25 Y CB -0.187 38.288 38.460 0.024 0.000 1.724 25 Y HN 0.218 nan 8.280 nan 0.000 0.455 26 S N -2.008 113.813 115.700 0.202 0.000 2.486 26 S HA 0.039 4.508 4.470 -0.001 0.000 0.220 26 S C 0.302 174.974 174.600 0.119 0.000 1.011 26 S CA -0.216 58.075 58.200 0.150 0.000 0.921 26 S CB 0.115 63.401 63.200 0.144 0.000 0.785 26 S HN 0.339 nan 8.310 nan 0.000 0.517 27 D N 2.255 122.719 120.400 0.106 0.000 2.372 27 D HA 0.140 4.780 4.640 -0.001 0.000 0.243 27 D C 1.150 177.484 176.300 0.057 0.000 1.121 27 D CA -0.046 53.991 54.000 0.061 0.000 0.898 27 D CB 0.762 41.579 40.800 0.028 0.000 1.202 27 D HN 0.428 nan 8.370 nan 0.000 0.428 28 E N 1.677 121.896 120.200 0.033 0.000 2.070 28 E HA -0.285 4.065 4.350 -0.001 0.000 0.197 28 E C 1.593 178.189 176.600 -0.007 0.000 1.004 28 E CA 1.623 58.035 56.400 0.020 0.000 0.805 28 E CB 0.081 29.787 29.700 0.010 0.000 0.744 28 E HN 0.497 nan 8.360 nan 0.000 0.451 29 A N 1.291 124.091 122.820 -0.034 0.000 1.845 29 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 29 A C -0.153 177.349 177.584 -0.138 0.000 1.195 29 A CA 1.654 53.636 52.037 -0.091 0.000 0.616 29 A CB -1.587 17.346 19.000 -0.110 0.000 0.832 29 A HN 0.411 nan 8.150 nan 0.000 0.443 30 P HA -0.109 nan 4.420 nan 0.000 0.221 30 P C 1.316 178.580 177.300 -0.060 0.000 1.150 30 P CA 1.426 64.415 63.100 -0.185 0.000 0.800 30 P CB -0.094 31.579 31.700 -0.045 0.000 0.787 31 K N 0.530 120.972 120.400 0.070 0.000 2.032 31 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 31 K C 2.116 178.775 176.600 0.099 0.000 1.048 31 K CA 1.710 58.087 56.287 0.149 0.000 0.927 31 K CB -0.604 31.972 32.500 0.127 0.000 0.712 31 K HN -0.047 nan 8.250 nan 0.000 0.441 32 A N 0.766 123.595 122.820 0.014 0.000 1.898 32 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 32 A C 2.294 179.850 177.584 -0.047 0.000 1.181 32 A CA 1.810 53.836 52.037 -0.017 0.000 0.620 32 A CB -0.751 18.221 19.000 -0.047 0.000 0.819 32 A HN 0.496 nan 8.150 nan 0.000 0.442 33 A N -1.434 121.309 122.820 -0.127 0.000 1.898 33 A HA 0.020 4.339 4.320 -0.001 0.000 0.216 33 A C 2.018 179.629 177.584 0.044 0.000 1.181 33 A CA 1.499 53.405 52.037 -0.218 0.000 0.620 33 A CB -0.655 17.934 19.000 -0.685 0.000 0.819 33 A HN 0.583 nan 8.150 nan 0.000 0.442 34 F N 0.981 120.950 119.950 0.032 0.000 2.186 34 F HA -0.006 4.521 4.527 -0.001 0.000 0.299 34 F C 2.509 178.332 175.800 0.039 0.000 1.090 34 F CA 0.796 58.887 58.000 0.151 0.000 1.307 34 F CB -0.441 38.627 39.000 0.114 0.000 1.019 34 F HN 0.245 nan 8.300 nan 0.000 0.489 35 A N -1.078 121.748 122.820 0.010 0.000 1.902 35 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 35 A C 2.396 179.902 177.584 -0.130 0.000 1.181 35 A CA 1.997 53.982 52.037 -0.086 0.000 0.623 35 A CB -1.407 17.593 19.000 0.001 0.000 0.818 35 A HN 0.426 nan 8.150 nan 0.000 0.443 36 S N -0.909 114.744 115.700 -0.079 0.000 2.368 36 S HA -0.122 4.348 4.470 -0.001 0.000 0.224 36 S C 1.923 176.476 174.600 -0.078 0.000 1.029 36 S CA 1.426 59.585 58.200 -0.068 0.000 0.988 36 S CB -0.428 62.743 63.200 -0.049 0.000 0.838 36 S HN 0.463 nan 8.310 nan 0.000 0.462 37 L N 1.300 122.480 121.223 -0.071 0.000 2.083 37 L HA 0.069 4.409 4.340 -0.001 0.000 0.209 37 L C 2.200 178.954 176.870 -0.192 0.000 1.083 37 L CA 1.762 56.575 54.840 -0.044 0.000 0.752 37 L CB -0.514 41.576 42.059 0.052 0.000 0.899 37 L HN 0.315 nan 8.230 nan 0.000 0.433 38 M N -1.385 117.982 119.600 -0.387 0.000 2.349 38 M HA -0.095 4.384 4.480 -0.001 0.000 0.266 38 M C 2.173 178.327 176.300 -0.244 0.000 1.076 38 M CA 1.205 56.268 55.300 -0.395 0.000 1.126 38 M CB -0.871 31.392 32.600 -0.561 0.000 1.392 38 M HN 0.381 nan 8.290 nan 0.000 0.440 39 Q N 0.049 119.736 119.800 -0.189 0.000 2.050 39 Q HA -0.197 4.143 4.340 -0.001 0.000 0.202 39 Q C 2.095 178.007 176.000 -0.147 0.000 0.980 39 Q CA 1.524 57.247 55.803 -0.134 0.000 0.840 39 Q CB -0.181 28.502 28.738 -0.093 0.000 0.898 39 Q HN 0.580 nan 8.270 nan 0.000 0.424 40 Q N -0.022 119.695 119.800 -0.137 0.000 2.084 40 Q HA -0.163 4.177 4.340 -0.001 0.000 0.202 40 Q C 2.143 177.913 176.000 -0.383 0.000 0.978 40 Q CA 1.305 57.024 55.803 -0.140 0.000 0.844 40 Q CB -0.236 28.507 28.738 0.008 0.000 0.898 40 Q HN 0.397 nan 8.270 nan 0.000 0.426 41 A N 0.436 122.916 122.820 -0.567 0.000 1.933 41 A HA -0.174 4.146 4.320 -0.001 0.000 0.218 41 A C 2.236 179.512 177.584 -0.514 0.000 1.175 41 A CA 1.801 53.257 52.037 -0.970 0.000 0.628 41 A CB -0.817 17.817 19.000 -0.610 0.000 0.814 41 A HN 0.299 nan 8.150 nan 0.000 0.444 42 T N -0.312 114.062 114.554 -0.299 0.000 2.708 42 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 42 T C 2.043 176.646 174.700 -0.161 0.000 1.037 42 T CA 2.007 63.999 62.100 -0.180 0.000 1.146 42 T CB -0.482 68.312 68.868 -0.123 0.000 0.865 42 T HN 0.557 nan 8.240 nan 0.000 0.435 43 T N 1.205 115.660 114.554 -0.164 0.000 2.737 43 T HA -0.093 4.257 4.350 -0.001 0.000 0.265 43 T C 2.330 176.962 174.700 -0.114 0.000 1.038 43 T CA 1.501 63.533 62.100 -0.114 0.000 1.144 43 T CB -0.440 68.376 68.868 -0.086 0.000 0.866 43 T HN 0.368 nan 8.240 nan 0.000 0.434 44 S N 0.973 116.567 115.700 -0.177 0.000 2.355 44 S HA -0.130 4.340 4.470 -0.001 0.000 0.222 44 S C 2.323 176.868 174.600 -0.092 0.000 1.031 44 S CA 2.011 60.142 58.200 -0.114 0.000 0.993 44 S CB -0.572 62.572 63.200 -0.093 0.000 0.859 44 S HN 0.738 nan 8.310 nan 0.000 0.453 45 T N -1.851 112.608 114.554 -0.158 0.000 3.067 45 T HA 0.081 4.431 4.350 -0.001 0.000 0.257 45 T C 1.402 176.066 174.700 -0.059 0.000 1.105 45 T CA 1.620 63.671 62.100 -0.082 0.000 1.104 45 T CB -0.664 68.150 68.868 -0.090 0.000 0.925 45 T HN 0.919 nan 8.240 nan 0.000 0.498 46 T N -0.720 113.790 114.554 -0.073 0.000 6.885 46 T HA -0.204 4.146 4.350 -0.001 0.000 0.286 46 T C 0.068 174.741 174.700 -0.045 0.000 2.119 46 T CA 0.614 62.683 62.100 -0.052 0.000 3.358 46 T CB -2.776 66.072 68.868 -0.033 0.000 1.764 46 T HN 0.478 nan 8.240 nan 0.000 1.202 47 V N 3.909 123.791 119.914 -0.053 0.000 2.405 47 V HA 0.431 4.551 4.120 -0.001 0.000 0.264 47 V C -1.792 174.276 176.094 -0.042 0.000 1.048 47 V CA -1.402 60.875 62.300 -0.039 0.000 0.966 47 V CB 0.850 32.654 31.823 -0.032 0.000 1.015 47 V HN 0.356 nan 8.190 nan 0.000 0.477 48 P HA 0.160 nan 4.420 nan 0.000 0.276 48 P C -0.501 176.797 177.300 -0.004 0.000 1.264 48 P CA 0.014 63.100 63.100 -0.023 0.000 0.769 48 P CB 0.740 32.432 31.700 -0.013 0.000 0.840 49 V N 4.835 124.743 119.914 -0.009 0.000 2.406 49 V HA 0.220 4.339 4.120 -0.001 0.000 0.272 49 V C 0.765 176.886 176.094 0.045 0.000 1.043 49 V CA 0.120 62.439 62.300 0.033 0.000 0.915 49 V CB 1.053 32.888 31.823 0.019 0.000 0.988 49 V HN 0.458 nan 8.190 nan 0.000 0.466 50 T N 5.000 119.610 114.554 0.092 0.000 2.767 50 T HA 0.457 4.806 4.350 -0.001 0.000 0.284 50 T C -0.189 174.618 174.700 0.178 0.000 0.973 50 T CA -0.243 61.920 62.100 0.105 0.000 0.996 50 T CB 1.342 70.267 68.868 0.096 0.000 0.927 50 T HN 0.364 nan 8.240 nan 0.000 0.456 51 V N 5.462 125.472 119.914 0.159 0.000 2.370 51 V HA 0.355 4.475 4.120 -0.001 0.000 0.279 51 V C 0.026 176.249 176.094 0.214 0.000 1.029 51 V CA -0.980 61.462 62.300 0.236 0.000 0.870 51 V CB 0.977 32.924 31.823 0.207 0.000 0.984 51 V HN 0.744 nan 8.190 nan 0.000 0.451 52 N N 3.123 121.972 118.700 0.249 0.000 2.501 52 N HA 0.340 5.080 4.740 -0.001 0.000 0.245 52 N C -0.133 175.490 175.510 0.188 0.000 0.974 52 N CA -0.202 52.972 53.050 0.208 0.000 0.941 52 N CB 1.716 40.340 38.487 0.227 0.000 1.122 52 N HN 0.575 nan 8.380 nan 0.000 0.507 53 T N 1.379 116.025 114.554 0.153 0.000 2.845 53 T HA 0.409 4.758 4.350 -0.001 0.000 0.288 53 T C 0.336 175.106 174.700 0.117 0.000 0.980 53 T CA -0.009 62.160 62.100 0.115 0.000 1.071 53 T CB 0.926 69.870 68.868 0.128 0.000 0.941 53 T HN 0.214 nan 8.240 nan 0.000 0.487 54 T N 2.294 116.904 114.554 0.094 0.000 2.887 54 T HA 0.307 4.657 4.350 -0.001 0.000 0.288 54 T C -0.253 174.530 174.700 0.139 0.000 1.021 54 T CA -0.787 61.407 62.100 0.156 0.000 1.000 54 T CB 1.537 70.583 68.868 0.297 0.000 1.034 54 T HN 0.726 nan 8.240 nan 0.000 0.467 55 D N 1.183 121.669 120.400 0.143 0.000 2.752 55 D HA -0.156 4.484 4.640 -0.001 0.000 0.225 55 D C 1.406 177.817 176.300 0.185 0.000 1.104 55 D CA 0.651 54.741 54.000 0.149 0.000 0.832 55 D CB 0.458 41.334 40.800 0.127 0.000 1.161 55 D HN 0.641 nan 8.370 nan 0.000 0.505 56 H N 4.130 123.256 119.070 0.093 0.000 2.265 56 H HA -0.207 4.349 4.556 -0.001 0.000 0.295 56 H C 1.152 176.568 175.328 0.145 0.000 1.084 56 H CA 2.217 58.321 56.048 0.094 0.000 1.261 56 H CB 0.206 29.999 29.762 0.052 0.000 1.360 56 H HN 0.512 nan 8.280 nan 0.000 0.487 57 N N -0.209 118.606 118.700 0.191 0.000 2.104 57 N HA -0.121 4.618 4.740 -0.001 0.000 0.190 57 N C 2.029 177.597 175.510 0.095 0.000 1.024 57 N CA 1.944 55.068 53.050 0.122 0.000 0.853 57 N CB -0.932 37.635 38.487 0.133 0.000 1.008 57 N HN 0.361 nan 8.380 nan 0.000 0.424 58 T N 0.498 115.117 114.554 0.109 0.000 2.746 58 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 58 T C 1.631 176.377 174.700 0.078 0.000 1.039 58 T CA 0.748 62.902 62.100 0.089 0.000 1.142 58 T CB -0.481 68.444 68.868 0.095 0.000 0.866 58 T HN 0.201 nan 8.240 nan 0.000 0.444 59 F N 2.408 122.340 119.950 -0.029 0.000 2.126 59 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 59 F C 2.657 178.470 175.800 0.022 0.000 1.096 59 F CA 1.696 59.654 58.000 -0.071 0.000 1.255 59 F CB -0.281 38.652 39.000 -0.112 0.000 0.997 59 F HN 0.257 nan 8.300 nan 0.000 0.479 60 Q N -0.832 119.094 119.800 0.211 0.000 2.212 60 Q HA -0.113 4.226 4.340 -0.001 0.000 0.199 60 Q C 1.547 177.682 176.000 0.226 0.000 0.950 60 Q CA 1.175 57.192 55.803 0.357 0.000 0.863 60 Q CB -0.609 28.331 28.738 0.337 0.000 0.944 60 Q HN 0.299 nan 8.270 nan 0.000 0.465 61 N N 1.431 120.196 118.700 0.108 0.000 2.223 61 N HA -0.127 4.612 4.740 -0.001 0.000 0.185 61 N C 0.963 176.485 175.510 0.020 0.000 1.016 61 N CA 1.435 54.526 53.050 0.070 0.000 0.863 61 N CB -0.208 38.309 38.487 0.050 0.000 0.983 61 N HN 0.366 nan 8.380 nan 0.000 0.429 62 N N 0.040 118.709 118.700 -0.052 0.000 2.236 62 N HA 0.101 4.841 4.740 -0.001 0.000 0.196 62 N C 1.182 176.574 175.510 -0.197 0.000 1.114 62 N CA -0.192 52.796 53.050 -0.103 0.000 0.859 62 N CB 0.094 38.521 38.487 -0.100 0.000 0.982 62 N HN 0.006 nan 8.380 nan 0.000 0.493 63 I N 0.450 120.859 120.570 -0.268 0.000 2.208 63 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 63 I C 2.074 177.957 176.117 -0.390 0.000 1.097 63 I CA 1.453 62.458 61.300 -0.491 0.000 1.363 63 I CB -0.552 37.058 38.000 -0.650 0.000 1.051 63 I HN 0.271 nan 8.210 nan 0.000 0.413 64 S N 0.447 116.026 115.700 -0.201 0.000 2.402 64 S HA -0.140 4.329 4.470 -0.001 0.000 0.229 64 S C 1.810 176.323 174.600 -0.146 0.000 1.021 64 S CA 1.216 59.319 58.200 -0.161 0.000 0.974 64 S CB -0.846 62.386 63.200 0.054 0.000 0.800 64 S HN 0.535 nan 8.310 nan 0.000 0.484 65 N N 0.874 119.515 118.700 -0.099 0.000 2.207 65 N HA -0.052 4.688 4.740 -0.001 0.000 0.182 65 N C 1.531 176.986 175.510 -0.091 0.000 1.020 65 N CA 1.403 54.407 53.050 -0.077 0.000 0.858 65 N CB -0.780 37.681 38.487 -0.043 0.000 0.991 65 N HN 0.591 nan 8.380 nan 0.000 0.427 66 Y N 2.293 122.445 120.300 -0.247 0.000 2.069 66 Y HA -0.178 4.372 4.550 -0.001 0.000 0.278 66 Y C 2.250 177.990 175.900 -0.266 0.000 1.175 66 Y CA 1.601 59.542 58.100 -0.265 0.000 1.134 66 Y CB -0.526 37.693 38.460 -0.401 0.000 0.965 66 Y HN -0.052 nan 8.280 nan 0.000 0.498 67 L N -0.003 121.064 121.223 -0.260 0.000 2.141 67 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 67 L C 2.381 179.067 176.870 -0.308 0.000 1.094 67 L CA 1.098 55.716 54.840 -0.370 0.000 0.763 67 L CB -0.516 41.250 42.059 -0.487 0.000 0.908 67 L HN 0.341 nan 8.230 nan 0.000 0.437 68 Q N -0.405 119.252 119.800 -0.238 0.000 2.389 68 Q HA 0.025 4.365 4.340 -0.001 0.000 0.204 68 Q C 1.556 177.459 176.000 -0.161 0.000 0.944 68 Q CA 0.950 56.649 55.803 -0.173 0.000 0.908 68 Q CB 0.272 28.936 28.738 -0.122 0.000 1.002 68 Q HN 0.545 nan 8.270 nan 0.000 0.493 69 G N 0.776 109.459 108.800 -0.195 0.000 3.226 69 G HA2 0.044 4.003 3.960 -0.001 0.000 0.190 69 G HA3 0.044 4.003 3.960 -0.001 0.000 0.190 69 G C 0.091 174.875 174.900 -0.192 0.000 1.988 69 G CA 0.493 45.493 45.100 -0.166 0.000 0.859 69 G HN 0.292 nan 8.290 nan 0.000 0.631 70 T N 0.594 115.017 114.554 -0.218 0.000 3.390 70 T HA 0.568 4.917 4.350 -0.001 0.000 0.351 70 T C -2.467 172.040 174.700 -0.320 0.000 1.759 70 T CA -1.352 60.625 62.100 -0.206 0.000 1.561 70 T CB 1.440 70.237 68.868 -0.118 0.000 1.011 70 T HN 0.284 nan 8.240 nan 0.000 0.689 71 P HA 0.319 nan 4.420 nan 0.000 0.275 71 P C -0.333 176.782 177.300 -0.308 0.000 1.266 71 P CA -0.331 62.276 63.100 -0.822 0.000 0.793 71 P CB 0.910 32.069 31.700 -0.902 0.000 1.074 72 D N -0.417 119.934 120.400 -0.080 0.000 2.384 72 D HA 0.038 4.677 4.640 -0.001 0.000 0.244 72 D C 1.488 177.786 176.300 -0.004 0.000 1.251 72 D CA -0.111 53.929 54.000 0.067 0.000 0.961 72 D CB 0.490 41.440 40.800 0.251 0.000 1.116 72 D HN 0.266 nan 8.370 nan 0.000 0.484 73 S N -0.644 115.042 115.700 -0.023 0.000 2.402 73 S HA -0.019 4.451 4.470 -0.001 0.000 0.229 73 S C 0.887 175.406 174.600 -0.135 0.000 1.021 73 S CA 0.719 58.877 58.200 -0.071 0.000 0.974 73 S CB 0.098 63.259 63.200 -0.065 0.000 0.800 73 S HN 0.295 nan 8.310 nan 0.000 0.484 74 L N -0.619 120.453 121.223 -0.253 0.000 2.415 74 L HA 0.778 5.117 4.340 -0.001 0.000 0.256 74 L C -0.988 175.714 176.870 -0.281 0.000 1.010 74 L CA -0.850 53.718 54.840 -0.454 0.000 0.826 74 L CB 2.139 43.498 42.059 -1.168 0.000 1.405 74 L HN 0.079 nan 8.230 nan 0.000 0.410 75 A N -0.143 122.695 122.820 0.029 0.000 2.572 75 A HA 0.713 5.032 4.320 -0.001 0.000 0.295 75 A C -0.566 177.375 177.584 0.595 0.000 1.072 75 A CA -0.536 51.747 52.037 0.410 0.000 0.691 75 A CB 1.696 20.986 19.000 0.482 0.000 1.291 75 A HN 0.642 nan 8.150 nan 0.000 0.404 76 T N -0.282 114.553 114.554 0.468 0.000 2.888 76 T HA 0.427 4.776 4.350 -0.001 0.000 0.301 76 T C -0.037 174.824 174.700 0.268 0.000 1.001 76 T CA -0.050 62.148 62.100 0.163 0.000 1.147 76 T CB 0.484 69.139 68.868 -0.355 0.000 0.931 76 T HN 0.737 nan 8.240 nan 0.000 0.541 77 W N 3.668 124.872 121.300 -0.160 0.000 3.265 77 W HA 0.590 5.250 4.660 -0.001 0.000 0.413 77 W C -2.015 174.353 176.519 -0.252 0.000 1.047 77 W CA -1.615 55.565 57.345 -0.274 0.000 1.210 77 W CB 1.745 31.073 29.460 -0.218 0.000 1.476 77 W HN 0.698 nan 8.180 nan 0.000 0.624 78 F N -0.077 119.605 119.950 -0.446 0.000 2.713 78 F HA 0.750 5.277 4.527 -0.001 0.000 0.311 78 F C -0.277 175.438 175.800 -0.142 0.000 1.141 78 F CA -1.443 56.351 58.000 -0.344 0.000 0.939 78 F CB -0.130 38.592 39.000 -0.462 0.000 1.325 78 F HN 0.336 nan 8.300 nan 0.000 0.453 79 A N 0.731 123.655 122.820 0.174 0.000 2.346 79 A HA 0.812 5.132 4.320 -0.001 0.000 0.252 79 A C 0.699 178.417 177.584 0.223 0.000 1.089 79 A CA 0.531 52.668 52.037 0.168 0.000 0.797 79 A CB -0.483 18.590 19.000 0.121 0.000 1.047 79 A HN 2.553 nan 8.150 nan 0.000 0.494 80 G N -1.502 107.405 108.800 0.178 0.000 2.318 80 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.367 80 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.367 80 G C 0.379 175.380 174.900 0.168 0.000 1.260 80 G CA 0.377 45.585 45.100 0.181 0.000 1.055 80 G HN 1.454 nan 8.290 nan 0.000 0.484 81 Y N 1.177 121.511 120.300 0.056 0.000 2.128 81 Y HA -0.072 4.477 4.550 -0.001 0.000 0.284 81 Y C 3.221 179.094 175.900 -0.046 0.000 1.154 81 Y CA 2.692 60.795 58.100 0.005 0.000 1.149 81 Y CB -0.081 38.376 38.460 -0.005 0.000 0.976 81 Y HN 0.466 nan 8.280 nan 0.000 0.505 82 R N -0.406 120.240 120.500 0.243 0.000 2.075 82 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 82 R C 2.166 178.117 176.300 -0.582 0.000 1.126 82 R CA 1.340 57.339 56.100 -0.169 0.000 0.963 82 R CB -0.747 29.573 30.300 0.034 0.000 0.858 82 R HN 0.376 nan 8.270 nan 0.000 0.435 83 L N 1.651 122.848 121.223 -0.045 0.000 1.990 83 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 83 L C 2.181 178.986 176.870 -0.108 0.000 1.072 83 L CA 1.888 56.748 54.840 0.032 0.000 0.755 83 L CB -0.430 41.750 42.059 0.203 0.000 0.889 83 L HN 0.119 nan 8.230 nan 0.000 0.432 84 Q N -1.283 118.449 119.800 -0.114 0.000 2.119 84 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 84 Q C 2.253 178.147 176.000 -0.176 0.000 0.972 84 Q CA 1.833 57.545 55.803 -0.152 0.000 0.847 84 Q CB -0.669 27.976 28.738 -0.155 0.000 0.903 84 Q HN 0.572 nan 8.270 nan 0.000 0.433 85 F N 0.843 120.572 119.950 -0.368 0.000 2.113 85 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 85 F C 1.794 177.506 175.800 -0.146 0.000 1.103 85 F CA 0.852 58.681 58.000 -0.286 0.000 1.248 85 F CB -0.284 38.551 39.000 -0.275 0.000 0.999 85 F HN -0.088 nan 8.300 nan 0.000 0.475 86 F N 0.779 120.670 119.950 -0.099 0.000 2.091 86 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 86 F C 2.672 178.255 175.800 -0.363 0.000 1.103 86 F CA 0.928 58.777 58.000 -0.250 0.000 1.228 86 F CB -1.934 36.919 39.000 -0.244 0.000 0.984 86 F HN 0.070 nan 8.300 nan 0.000 0.477 87 A N 0.093 122.757 122.820 -0.259 0.000 1.883 87 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 87 A C 2.470 179.830 177.584 -0.373 0.000 1.186 87 A CA 2.087 53.780 52.037 -0.574 0.000 0.624 87 A CB -1.321 17.046 19.000 -1.054 0.000 0.822 87 A HN 0.315 nan 8.150 nan 0.000 0.444 88 A N -0.973 121.654 122.820 -0.323 0.000 2.015 88 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 88 A C 2.008 179.412 177.584 -0.300 0.000 1.163 88 A CA 1.478 53.352 52.037 -0.273 0.000 0.646 88 A CB -0.463 18.375 19.000 -0.269 0.000 0.806 88 A HN 0.669 nan 8.150 nan 0.000 0.448 89 Q N -1.585 117.986 119.800 -0.381 0.000 2.472 89 Q HA 0.172 4.512 4.340 -0.001 0.000 0.208 89 Q C 1.120 177.002 176.000 -0.196 0.000 0.958 89 Q CA 0.393 56.004 55.803 -0.320 0.000 0.932 89 Q CB -0.044 28.494 28.738 -0.335 0.000 1.007 89 Q HN 0.883 nan 8.270 nan 0.000 0.508 90 G N 0.774 109.469 108.800 -0.175 0.000 2.147 90 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.244 90 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.244 90 G C 0.496 175.327 174.900 -0.115 0.000 1.005 90 G CA 0.151 45.179 45.100 -0.120 0.000 0.713 90 G HN 0.366 nan 8.290 nan 0.000 0.515 91 L N -0.803 120.335 121.223 -0.143 0.000 2.558 91 L HA 0.392 4.732 4.340 -0.001 0.000 0.225 91 L C 1.123 177.913 176.870 -0.133 0.000 1.128 91 L CA 0.414 55.158 54.840 -0.159 0.000 0.868 91 L CB 0.007 41.930 42.059 -0.227 0.000 1.006 91 L HN 0.228 nan 8.230 nan 0.000 0.454 92 L N -0.887 120.285 121.223 -0.086 0.000 2.362 92 L HA 0.399 4.739 4.340 -0.001 0.000 0.271 92 L C -0.191 176.761 176.870 0.137 0.000 1.002 92 L CA -0.488 54.361 54.840 0.014 0.000 0.818 92 L CB 2.068 44.138 42.059 0.019 0.000 1.298 92 L HN -0.211 nan 8.230 nan 0.000 0.420 93 T N 3.308 117.946 114.554 0.140 0.000 2.794 93 T HA 0.279 4.628 4.350 -0.001 0.000 0.296 93 T C -2.353 172.451 174.700 0.175 0.000 0.949 93 T CA -0.967 61.208 62.100 0.125 0.000 1.101 93 T CB 0.918 69.818 68.868 0.053 0.000 0.905 93 T HN 0.318 nan 8.240 nan 0.000 0.516 94 P HA 0.242 nan 4.420 nan 0.000 0.272 94 P C 0.091 177.349 177.300 -0.070 0.000 1.223 94 P CA -0.308 62.658 63.100 -0.223 0.000 0.784 94 P CB 0.364 31.830 31.700 -0.390 0.000 0.923 95 I N -2.609 117.948 120.570 -0.021 0.000 3.326 95 I HA 0.293 4.462 4.170 -0.001 0.000 0.336 95 I C 0.179 176.429 176.117 0.222 0.000 1.543 95 I CA -0.404 60.972 61.300 0.127 0.000 1.013 95 I CB 0.164 38.286 38.000 0.203 0.000 1.468 95 I HN -0.068 nan 8.210 nan 0.000 0.515 96 D N 3.014 123.523 120.400 0.182 0.000 2.158 96 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 96 D C 1.610 178.018 176.300 0.180 0.000 0.995 96 D CA 2.158 56.310 54.000 0.253 0.000 0.846 96 D CB 0.016 40.956 40.800 0.233 0.000 0.941 96 D HN 0.685 nan 8.370 nan 0.000 0.456 97 D N 0.443 120.915 120.400 0.119 0.000 2.144 97 D HA -0.109 4.531 4.640 -0.001 0.000 0.200 97 D C 2.125 178.464 176.300 0.065 0.000 0.978 97 D CA 0.413 54.462 54.000 0.082 0.000 0.833 97 D CB -0.798 40.034 40.800 0.053 0.000 0.961 97 D HN 0.132 nan 8.370 nan 0.000 0.470 98 V N -0.250 119.703 119.914 0.066 0.000 2.332 98 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 98 V C 2.127 178.173 176.094 -0.080 0.000 1.055 98 V CA 1.698 63.995 62.300 -0.006 0.000 1.038 98 V CB -0.800 31.018 31.823 -0.009 0.000 0.651 98 V HN 0.235 nan 8.190 nan 0.000 0.450 99 W N 0.092 121.298 121.300 -0.157 0.000 2.519 99 W HA -0.025 4.635 4.660 -0.001 0.000 0.266 99 W C 2.158 178.585 176.519 -0.154 0.000 1.253 99 W CA 0.815 57.982 57.345 -0.296 0.000 1.274 99 W CB -0.305 28.625 29.460 -0.883 0.000 1.114 99 W HN 0.279 nan 8.180 nan 0.000 0.596 100 D N 0.020 120.484 120.400 0.106 0.000 2.149 100 D HA -0.201 4.438 4.640 -0.001 0.000 0.198 100 D C 1.864 178.190 176.300 0.043 0.000 0.990 100 D CA 1.435 55.484 54.000 0.082 0.000 0.839 100 D CB -0.231 40.613 40.800 0.072 0.000 0.948 100 D HN 0.218 nan 8.370 nan 0.000 0.460 101 K N 0.479 120.881 120.400 0.004 0.000 2.098 101 K HA 0.014 4.334 4.320 -0.001 0.000 0.203 101 K C 2.097 178.666 176.600 -0.051 0.000 1.051 101 K CA 0.581 56.855 56.287 -0.022 0.000 0.957 101 K CB 0.117 32.599 32.500 -0.030 0.000 0.738 101 K HN 0.230 nan 8.250 nan 0.000 0.447 102 I N -3.186 117.312 120.570 -0.121 0.000 3.860 102 I HA 0.294 4.463 4.170 -0.001 0.000 0.319 102 I C 1.717 177.808 176.117 -0.042 0.000 1.279 102 I CA 0.299 61.511 61.300 -0.146 0.000 1.220 102 I CB 0.139 37.975 38.000 -0.273 0.000 1.027 102 I HN 0.048 nan 8.210 nan 0.000 0.428 103 G N 1.835 110.674 108.800 0.065 0.000 2.462 103 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.220 103 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.220 103 G C 1.559 176.612 174.900 0.255 0.000 1.121 103 G CA 0.758 46.062 45.100 0.340 0.000 0.758 103 G HN 0.543 nan 8.290 nan 0.000 0.559 104 G N -0.280 108.585 108.800 0.107 0.000 2.535 104 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.218 104 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.218 104 G C 1.579 176.466 174.900 -0.022 0.000 1.122 104 G CA 1.425 46.557 45.100 0.052 0.000 0.769 104 G HN 0.388 nan 8.290 nan 0.000 0.549 105 T N 0.121 114.599 114.554 -0.127 0.000 3.081 105 T HA 0.291 4.641 4.350 -0.001 0.000 0.255 105 T C -0.156 174.161 174.700 -0.638 0.000 1.113 105 T CA 0.251 62.078 62.100 -0.456 0.000 1.082 105 T CB -0.005 68.420 68.868 -0.738 0.000 0.939 105 T HN 0.107 nan 8.240 nan 0.000 0.506 106 F N 2.192 122.212 119.950 0.116 0.000 2.577 106 F HA 0.476 5.002 4.527 -0.001 0.000 0.318 106 F C 0.325 176.241 175.800 0.194 0.000 1.065 106 F CA -2.085 56.028 58.000 0.189 0.000 0.929 106 F CB 1.132 40.333 39.000 0.336 0.000 1.237 106 F HN -0.078 nan 8.300 nan 0.000 0.468 107 N N -0.106 118.810 118.700 0.360 0.000 2.405 107 N HA 0.116 4.856 4.740 -0.001 0.000 0.269 107 N C 0.267 175.913 175.510 0.227 0.000 1.249 107 N CA -0.344 52.848 53.050 0.237 0.000 0.974 107 N CB 0.340 38.928 38.487 0.168 0.000 1.204 107 N HN 0.464 nan 8.380 nan 0.000 0.565 108 D N -0.474 120.015 120.400 0.149 0.000 2.178 108 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 108 D C 1.666 178.011 176.300 0.075 0.000 0.980 108 D CA 1.701 55.764 54.000 0.106 0.000 0.842 108 D CB -0.601 40.240 40.800 0.067 0.000 0.948 108 D HN 0.697 nan 8.370 nan 0.000 0.472 109 A N 0.911 123.779 122.820 0.081 0.000 1.902 109 A HA -0.037 4.282 4.320 -0.001 0.000 0.217 109 A C 2.294 179.925 177.584 0.078 0.000 1.181 109 A CA 2.068 54.136 52.037 0.052 0.000 0.623 109 A CB -0.588 18.450 19.000 0.063 0.000 0.818 109 A HN 0.239 nan 8.150 nan 0.000 0.443 110 A N -0.398 122.517 122.820 0.157 0.000 1.929 110 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 110 A C 2.090 179.750 177.584 0.127 0.000 1.176 110 A CA 1.629 53.780 52.037 0.191 0.000 0.628 110 A CB -0.326 18.891 19.000 0.362 0.000 0.816 110 A HN 0.532 nan 8.150 nan 0.000 0.444 111 K N -0.073 120.394 120.400 0.111 0.000 2.025 111 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 111 K C 2.373 178.889 176.600 -0.140 0.000 1.049 111 K CA 1.504 57.759 56.287 -0.054 0.000 0.933 111 K CB -0.205 32.335 32.500 0.066 0.000 0.714 111 K HN 0.400 nan 8.250 nan 0.000 0.438 112 S N 1.689 117.342 115.700 -0.079 0.000 2.359 112 S HA -0.145 4.324 4.470 -0.001 0.000 0.224 112 S C 1.902 176.461 174.600 -0.069 0.000 1.035 112 S CA 1.642 59.780 58.200 -0.103 0.000 1.018 112 S CB -0.352 62.798 63.200 -0.082 0.000 0.876 112 S HN 0.304 nan 8.310 nan 0.000 0.448 113 L N 0.378 121.592 121.223 -0.015 0.000 2.362 113 L HA 0.207 4.547 4.340 -0.001 0.000 0.219 113 L C 1.554 178.450 176.870 0.043 0.000 1.134 113 L CA 1.280 56.141 54.840 0.035 0.000 0.807 113 L CB -0.704 41.394 42.059 0.064 0.000 0.927 113 L HN -0.022 nan 8.230 nan 0.000 0.447 114 S N -1.293 114.405 115.700 -0.004 0.000 2.575 114 S HA 0.206 4.675 4.470 -0.001 0.000 0.215 114 S C 0.645 175.229 174.600 -0.026 0.000 0.966 114 S CA -0.005 58.219 58.200 0.039 0.000 0.911 114 S CB -0.051 63.177 63.200 0.047 0.000 0.780 114 S HN 0.429 nan 8.310 nan 0.000 0.514 115 K N 0.978 121.289 120.400 -0.148 0.000 2.156 115 K HA 0.567 4.887 4.320 -0.001 0.000 0.250 115 K C 0.463 177.068 176.600 0.008 0.000 0.955 115 K CA -0.581 55.565 56.287 -0.235 0.000 0.855 115 K CB 1.472 33.683 32.500 -0.482 0.000 1.101 115 K HN 0.192 nan 8.250 nan 0.000 0.434 116 G N 0.643 109.540 108.800 0.162 0.000 2.580 116 G HA2 0.102 4.061 3.960 -0.001 0.000 0.278 116 G HA3 0.102 4.061 3.960 -0.001 0.000 0.278 116 G C 0.557 175.458 174.900 0.003 0.000 1.212 116 G CA -0.475 44.703 45.100 0.130 0.000 0.939 116 G HN 0.500 nan 8.290 nan 0.000 0.513 117 L N 0.198 121.409 121.223 -0.020 0.000 2.265 117 L HA -0.039 4.300 4.340 -0.001 0.000 0.215 117 L C 2.259 179.100 176.870 -0.050 0.000 1.117 117 L CA 2.161 56.974 54.840 -0.046 0.000 0.782 117 L CB -0.570 41.460 42.059 -0.049 0.000 0.914 117 L HN 0.685 nan 8.230 nan 0.000 0.441 118 D N -1.351 119.045 120.400 -0.006 0.000 2.378 118 D HA 0.032 4.672 4.640 -0.001 0.000 0.227 118 D C 1.686 177.874 176.300 -0.186 0.000 1.012 118 D CA 0.807 54.798 54.000 -0.016 0.000 0.905 118 D CB -0.493 40.394 40.800 0.146 0.000 0.895 118 D HN 0.381 nan 8.370 nan 0.000 0.532 119 G N -0.438 108.238 108.800 -0.206 0.000 2.179 119 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 119 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 119 G C 0.118 174.714 174.900 -0.507 0.000 0.977 119 G CA 0.222 45.111 45.100 -0.352 0.000 0.641 119 G HN 0.562 nan 8.290 nan 0.000 0.533 120 H N -0.756 118.181 119.070 -0.223 0.000 2.482 120 H HA 0.495 5.051 4.556 -0.001 0.000 0.344 120 H C -0.008 174.957 175.328 -0.605 0.000 1.151 120 H CA -0.357 55.469 56.048 -0.370 0.000 1.300 120 H CB 0.601 30.143 29.762 -0.367 0.000 1.494 120 H HN 0.192 nan 8.280 nan 0.000 0.542 121 Y N 0.811 120.886 120.300 -0.376 0.000 2.309 121 Y HA 0.002 4.551 4.550 -0.001 0.000 0.327 121 Y C 0.310 175.881 175.900 -0.549 0.000 1.172 121 Y CA 0.233 58.063 58.100 -0.449 0.000 1.280 121 Y CB 0.521 38.672 38.460 -0.516 0.000 1.234 121 Y HN 0.563 nan 8.280 nan 0.000 0.512 122 Y N 0.857 121.267 120.300 0.183 0.000 2.441 122 Y HA 0.292 4.842 4.550 -0.001 0.000 0.266 122 Y C -0.453 175.592 175.900 0.242 0.000 1.093 122 Y CA -0.439 57.773 58.100 0.186 0.000 1.246 122 Y CB 0.733 39.264 38.460 0.118 0.000 1.262 122 Y HN 0.406 nan 8.280 nan 0.000 0.518 123 L N 0.259 121.728 121.223 0.410 0.000 2.346 123 L HA 0.765 5.104 4.340 -0.001 0.000 0.274 123 L C -1.087 176.082 176.870 0.499 0.000 1.007 123 L CA -0.858 54.213 54.840 0.384 0.000 0.818 123 L CB 1.815 44.048 42.059 0.290 0.000 1.284 123 L HN -0.261 nan 8.230 nan 0.000 0.424 124 V N 6.136 126.291 119.914 0.401 0.000 2.328 124 V HA 0.482 4.601 4.120 -0.001 0.000 0.278 124 V C -2.101 174.121 176.094 0.213 0.000 1.021 124 V CA -1.390 61.084 62.300 0.290 0.000 0.838 124 V CB 1.176 33.119 31.823 0.200 0.000 0.999 124 V HN 0.692 nan 8.190 nan 0.000 0.447 125 P HA 0.280 nan 4.420 nan 0.000 0.276 125 P C 0.035 177.365 177.300 0.051 0.000 1.244 125 P CA -0.262 62.839 63.100 0.003 0.000 0.801 125 P CB 2.418 34.113 31.700 -0.008 0.000 1.006 126 L N 1.829 123.036 121.223 -0.027 0.000 2.638 126 L HA 0.329 4.668 4.340 -0.001 0.000 0.195 126 L C -0.067 176.929 176.870 0.210 0.000 1.065 126 L CA 1.024 55.944 54.840 0.133 0.000 0.859 126 L CB -0.102 42.052 42.059 0.159 0.000 1.269 126 L HN 0.520 nan 8.230 nan 0.000 0.484 127 Y N -1.341 119.066 120.300 0.178 0.000 2.689 127 Y HA 0.683 5.232 4.550 -0.001 0.000 0.333 127 Y C -1.058 174.950 175.900 0.180 0.000 1.208 127 Y CA -1.593 56.634 58.100 0.212 0.000 1.055 127 Y CB 0.416 39.031 38.460 0.257 0.000 1.304 127 Y HN 0.186 nan 8.280 nan 0.000 0.455 128 N N -0.489 118.465 118.700 0.423 0.000 3.277 128 N HA 0.612 5.352 4.740 -0.001 0.000 0.278 128 N C -1.989 173.736 175.510 0.359 0.000 1.544 128 N CA -0.976 52.251 53.050 0.294 0.000 0.869 128 N CB 1.848 40.394 38.487 0.098 0.000 1.584 128 N HN 0.998 nan 8.380 nan 0.000 0.564 129 Y N -4.474 115.931 120.300 0.175 0.000 2.609 129 Y HA 0.815 5.364 4.550 -0.001 0.000 0.336 129 Y C -3.251 172.702 175.900 0.090 0.000 1.129 129 Y CA -2.071 56.099 58.100 0.118 0.000 1.040 129 Y CB 1.696 40.215 38.460 0.098 0.000 1.310 129 Y HN 0.454 nan 8.280 nan 0.000 0.460 130 P HA 0.193 nan 4.420 nan 0.000 0.290 130 P C -1.635 175.663 177.300 -0.003 0.000 1.275 130 P CA -0.168 62.932 63.100 -0.001 0.000 0.841 130 P CB 1.412 32.999 31.700 -0.187 0.000 1.042 131 W N 3.067 124.257 121.300 -0.183 0.000 2.291 131 W HA 0.426 5.085 4.660 -0.001 0.000 0.312 131 W C -0.022 176.321 176.519 -0.293 0.000 1.061 131 W CA 0.313 57.475 57.345 -0.304 0.000 1.296 131 W CB 0.957 30.273 29.460 -0.240 0.000 1.223 131 W HN 0.198 nan 8.180 nan 0.000 0.421 132 V N 0.682 120.368 119.914 -0.380 0.000 3.181 132 V HA 0.671 4.791 4.120 -0.001 0.000 0.307 132 V C -0.975 175.003 176.094 -0.193 0.000 1.310 132 V CA -1.453 60.725 62.300 -0.202 0.000 1.067 132 V CB 1.522 32.916 31.823 -0.716 0.000 1.081 132 V HN -0.077 nan 8.190 nan 0.000 0.453 133 V N 1.685 121.485 119.914 -0.191 0.000 2.318 133 V HA 0.478 4.597 4.120 -0.001 0.000 0.271 133 V C -0.399 175.395 176.094 -0.499 0.000 1.030 133 V CA 0.019 62.150 62.300 -0.282 0.000 0.844 133 V CB 0.146 31.538 31.823 -0.719 0.000 1.015 133 V HN 0.633 nan 8.190 nan 0.000 0.460 134 F N 5.346 125.270 119.950 -0.043 0.000 2.382 134 F HA 0.672 5.199 4.527 -0.001 0.000 0.331 134 F C 0.184 176.064 175.800 0.133 0.000 1.121 134 F CA -0.123 57.882 58.000 0.008 0.000 1.183 134 F CB 0.942 39.888 39.000 -0.090 0.000 1.207 134 F HN 0.616 nan 8.300 nan 0.000 0.555 135 Y N -1.312 119.050 120.300 0.103 0.000 2.689 135 Y HA 0.507 5.057 4.550 -0.001 0.000 0.333 135 Y C -1.874 174.045 175.900 0.031 0.000 1.208 135 Y CA -1.854 56.269 58.100 0.039 0.000 1.055 135 Y CB 0.851 39.138 38.460 -0.289 0.000 1.304 135 Y HN 0.508 nan 8.280 nan 0.000 0.455 136 N N 1.542 120.345 118.700 0.172 0.000 2.426 136 N HA 0.303 5.043 4.740 -0.001 0.000 0.275 136 N C -0.013 175.586 175.510 0.148 0.000 1.019 136 N CA -0.914 52.198 53.050 0.104 0.000 0.941 136 N CB 1.896 40.525 38.487 0.236 0.000 1.123 136 N HN 0.594 nan 8.380 nan 0.000 0.486 137 K N 0.641 121.035 120.400 -0.011 0.000 2.057 137 K HA -0.169 4.151 4.320 -0.001 0.000 0.207 137 K C 1.917 178.647 176.600 0.217 0.000 1.049 137 K CA 1.486 57.851 56.287 0.130 0.000 0.931 137 K CB -0.051 32.466 32.500 0.028 0.000 0.714 137 K HN 0.611 nan 8.250 nan 0.000 0.440 138 S N 0.567 116.360 115.700 0.156 0.000 2.400 138 S HA -0.120 4.350 4.470 -0.001 0.000 0.232 138 S C 2.096 176.792 174.600 0.161 0.000 1.025 138 S CA 1.272 59.554 58.200 0.135 0.000 0.993 138 S CB -0.550 62.709 63.200 0.100 0.000 0.808 138 S HN 0.026 nan 8.310 nan 0.000 0.478 139 V N 0.536 120.597 119.914 0.244 0.000 2.346 139 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 139 V C 2.272 178.511 176.094 0.241 0.000 1.037 139 V CA 1.435 63.883 62.300 0.247 0.000 1.029 139 V CB -1.010 31.032 31.823 0.365 0.000 0.663 139 V HN 0.379 nan 8.190 nan 0.000 0.454 140 F N 0.853 120.902 119.950 0.165 0.000 2.126 140 F HA -0.196 4.331 4.527 -0.001 0.000 0.299 140 F C 2.561 178.342 175.800 -0.032 0.000 1.096 140 F CA 1.521 59.590 58.000 0.116 0.000 1.255 140 F CB -0.775 38.371 39.000 0.243 0.000 0.997 140 F HN 0.211 nan 8.300 nan 0.000 0.479 141 Q N -1.103 118.820 119.800 0.206 0.000 2.020 141 Q HA -0.167 4.172 4.340 -0.001 0.000 0.198 141 Q C 2.511 178.502 176.000 -0.014 0.000 0.974 141 Q CA 1.773 57.628 55.803 0.086 0.000 0.829 141 Q CB -0.591 28.207 28.738 0.099 0.000 0.894 141 Q HN 0.294 nan 8.270 nan 0.000 0.433 142 S N 0.543 116.230 115.700 -0.022 0.000 2.370 142 S HA -0.143 4.327 4.470 -0.001 0.000 0.226 142 S C 1.617 176.121 174.600 -0.160 0.000 1.033 142 S CA 1.266 59.428 58.200 -0.064 0.000 1.011 142 S CB 0.036 63.217 63.200 -0.032 0.000 0.852 142 S HN 0.211 nan 8.310 nan 0.000 0.457 143 K N -0.128 120.071 120.400 -0.334 0.000 2.393 143 K HA 0.220 4.539 4.320 -0.001 0.000 0.193 143 K C 0.956 177.207 176.600 -0.581 0.000 1.026 143 K CA 0.513 56.466 56.287 -0.556 0.000 1.064 143 K CB 0.130 32.032 32.500 -0.995 0.000 0.833 143 K HN 0.482 nan 8.250 nan 0.000 0.521 144 G N 1.994 110.547 108.800 -0.411 0.000 2.291 144 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.271 144 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.271 144 G C -0.737 174.086 174.900 -0.128 0.000 1.099 144 G CA -0.272 44.702 45.100 -0.210 0.000 0.919 144 G HN 0.123 nan 8.290 nan 0.000 0.496 145 Y N -0.217 119.927 120.300 -0.260 0.000 2.342 145 Y HA 0.690 5.239 4.550 -0.001 0.000 0.334 145 Y C 0.602 176.287 175.900 -0.359 0.000 1.067 145 Y CA -2.032 55.767 58.100 -0.501 0.000 1.128 145 Y CB 1.419 39.164 38.460 -1.191 0.000 1.200 145 Y HN 0.260 nan 8.280 nan 0.000 0.464 146 E N 0.544 120.667 120.200 -0.130 0.000 2.227 146 E HA 0.469 4.819 4.350 -0.001 0.000 0.268 146 E C -0.895 175.624 176.600 -0.134 0.000 0.990 146 E CA -0.954 55.405 56.400 -0.067 0.000 0.856 146 E CB 1.404 31.055 29.700 -0.081 0.000 1.159 146 E HN 0.294 nan 8.360 nan 0.000 0.401 147 V N 4.378 124.217 119.914 -0.126 0.000 2.557 147 V HA 0.104 4.224 4.120 -0.001 0.000 0.301 147 V C -1.825 173.997 176.094 -0.453 0.000 1.026 147 V CA -0.747 61.289 62.300 -0.439 0.000 1.137 147 V CB -0.001 31.609 31.823 -0.356 0.000 0.917 147 V HN 0.593 nan 8.190 nan 0.000 0.484 148 P HA 0.354 nan 4.420 nan 0.000 0.293 148 P C -0.080 177.025 177.300 -0.326 0.000 1.300 148 P CA -0.469 62.408 63.100 -0.371 0.000 0.792 148 P CB 1.886 33.429 31.700 -0.262 0.000 0.925 149 A N 2.953 125.660 122.820 -0.188 0.000 2.169 149 A HA 0.216 4.535 4.320 -0.001 0.000 0.210 149 A C 0.988 178.529 177.584 -0.072 0.000 1.168 149 A CA 0.626 52.594 52.037 -0.115 0.000 0.813 149 A CB -0.224 18.732 19.000 -0.073 0.000 0.861 149 A HN 0.661 nan 8.150 nan 0.000 0.481 150 S N -3.253 112.408 115.700 -0.065 0.000 2.632 150 S HA 0.377 4.847 4.470 -0.001 0.000 0.289 150 S C 0.497 175.132 174.600 0.059 0.000 1.115 150 S CA -0.505 57.704 58.200 0.016 0.000 0.889 150 S CB 0.556 63.771 63.200 0.025 0.000 1.116 150 S HN 0.400 nan 8.310 nan 0.000 0.486 151 W N 1.557 122.833 121.300 -0.040 0.000 2.338 151 W HA -0.159 4.501 4.660 -0.001 0.000 0.304 151 W C 1.682 178.221 176.519 0.033 0.000 1.212 151 W CA 2.331 59.688 57.345 0.019 0.000 1.264 151 W CB -0.209 29.274 29.460 0.038 0.000 1.142 151 W HN 1.081 nan 8.180 nan 0.000 0.512 152 E N 0.395 120.651 120.200 0.092 0.000 2.077 152 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 152 E C 2.270 178.792 176.600 -0.131 0.000 0.989 152 E CA 1.695 58.080 56.400 -0.024 0.000 0.800 152 E CB -0.377 29.343 29.700 0.032 0.000 0.746 152 E HN 0.143 nan 8.360 nan 0.000 0.452 153 A N 0.442 123.199 122.820 -0.105 0.000 1.930 153 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 153 A C 1.955 179.422 177.584 -0.194 0.000 1.175 153 A CA 1.030 52.980 52.037 -0.145 0.000 0.627 153 A CB -0.766 18.160 19.000 -0.125 0.000 0.815 153 A HN 0.487 nan 8.150 nan 0.000 0.443 154 F N 1.053 120.753 119.950 -0.416 0.000 2.102 154 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 154 F C 2.010 177.424 175.800 -0.645 0.000 1.105 154 F CA 1.209 58.892 58.000 -0.528 0.000 1.239 154 F CB -0.207 38.417 39.000 -0.626 0.000 0.991 154 F HN 0.139 nan 8.300 nan 0.000 0.474 155 I N 0.429 120.547 120.570 -0.753 0.000 2.286 155 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 155 I C 2.676 178.397 176.117 -0.661 0.000 1.115 155 I CA 1.414 62.168 61.300 -0.910 0.000 1.392 155 I CB -2.088 35.495 38.000 -0.695 0.000 1.065 155 I HN 0.202 nan 8.210 nan 0.000 0.418 156 A N 0.860 123.421 122.820 -0.430 0.000 1.902 156 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 156 A C 2.317 179.684 177.584 -0.362 0.000 1.181 156 A CA 1.386 53.235 52.037 -0.314 0.000 0.623 156 A CB -0.827 18.046 19.000 -0.212 0.000 0.818 156 A HN 0.384 nan 8.150 nan 0.000 0.443 157 L N -0.253 120.712 121.223 -0.430 0.000 2.056 157 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 157 L C 2.583 179.107 176.870 -0.577 0.000 1.078 157 L CA 2.200 56.739 54.840 -0.503 0.000 0.749 157 L CB -0.752 41.009 42.059 -0.498 0.000 0.901 157 L HN 0.310 nan 8.230 nan 0.000 0.433 158 A N -0.350 122.056 122.820 -0.691 0.000 1.933 158 A HA -0.194 4.126 4.320 -0.001 0.000 0.218 158 A C 2.408 179.741 177.584 -0.417 0.000 1.175 158 A CA 1.701 53.335 52.037 -0.671 0.000 0.628 158 A CB -0.520 17.786 19.000 -1.156 0.000 0.814 158 A HN 0.527 nan 8.150 nan 0.000 0.444 159 R N -0.583 119.679 120.500 -0.398 0.000 2.092 159 R HA -0.069 4.271 4.340 -0.001 0.000 0.231 159 R C 2.303 178.529 176.300 -0.123 0.000 1.119 159 R CA 1.436 57.450 56.100 -0.143 0.000 0.970 159 R CB -0.223 30.015 30.300 -0.104 0.000 0.864 159 R HN 0.587 nan 8.270 nan 0.000 0.440 160 K N 0.852 121.137 120.400 -0.192 0.000 2.057 160 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 160 K C 2.041 178.575 176.600 -0.110 0.000 1.050 160 K CA 1.318 57.524 56.287 -0.134 0.000 0.935 160 K CB 0.046 32.448 32.500 -0.163 0.000 0.715 160 K HN 0.069 nan 8.250 nan 0.000 0.439 161 M N 0.680 120.132 119.600 -0.247 0.000 2.080 161 M HA -0.232 4.248 4.480 -0.001 0.000 0.260 161 M C 2.243 178.537 176.300 -0.010 0.000 1.068 161 M CA 1.819 57.036 55.300 -0.139 0.000 1.109 161 M CB -0.199 32.265 32.600 -0.227 0.000 1.342 161 M HN 0.202 nan 8.290 nan 0.000 0.405 162 Q N -0.379 119.411 119.800 -0.016 0.000 2.096 162 Q HA -0.182 4.157 4.340 -0.001 0.000 0.204 162 Q C 2.181 178.197 176.000 0.027 0.000 0.982 162 Q CA 1.980 57.800 55.803 0.028 0.000 0.850 162 Q CB -0.389 28.378 28.738 0.050 0.000 0.901 162 Q HN 0.633 nan 8.270 nan 0.000 0.422 163 S N 0.771 116.480 115.700 0.014 0.000 2.419 163 S HA -0.162 4.308 4.470 -0.001 0.000 0.235 163 S C 1.099 175.721 174.600 0.035 0.000 1.019 163 S CA 1.453 59.665 58.200 0.019 0.000 0.982 163 S CB -0.056 63.149 63.200 0.008 0.000 0.789 163 S HN 0.229 nan 8.310 nan 0.000 0.490 164 D N 0.842 121.276 120.400 0.057 0.000 2.339 164 D HA 0.292 4.931 4.640 -0.001 0.000 0.217 164 D C 1.349 177.692 176.300 0.070 0.000 1.050 164 D CA 0.784 54.830 54.000 0.076 0.000 0.856 164 D CB 0.180 41.065 40.800 0.141 0.000 0.922 164 D HN 0.624 nan 8.370 nan 0.000 0.518 165 G N 0.707 109.543 108.800 0.060 0.000 2.132 165 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.234 165 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.234 165 G C 0.053 174.995 174.900 0.071 0.000 0.989 165 G CA -0.212 44.922 45.100 0.057 0.000 0.676 165 G HN 0.297 nan 8.290 nan 0.000 0.522 166 L N 0.312 121.585 121.223 0.083 0.000 2.334 166 L HA 0.620 4.960 4.340 -0.001 0.000 0.273 166 L C 0.819 177.742 176.870 0.088 0.000 1.013 166 L CA -1.399 53.500 54.840 0.100 0.000 0.816 166 L CB 2.001 44.140 42.059 0.134 0.000 1.278 166 L HN -0.100 nan 8.230 nan 0.000 0.431 167 V N 4.204 124.178 119.914 0.101 0.000 2.479 167 V HA 0.030 4.149 4.120 -0.001 0.000 0.281 167 V C -1.403 174.763 176.094 0.119 0.000 1.031 167 V CA -0.685 61.681 62.300 0.110 0.000 1.038 167 V CB 1.015 32.913 31.823 0.125 0.000 0.981 167 V HN 0.677 nan 8.190 nan 0.000 0.478 168 P HA -0.043 nan 4.420 nan 0.000 0.214 168 P C 0.069 177.448 177.300 0.131 0.000 1.162 168 P CA 1.056 64.191 63.100 0.058 0.000 0.879 168 P CB 0.238 31.924 31.700 -0.023 0.000 0.786 169 L N -0.951 120.373 121.223 0.169 0.000 2.318 169 L HA 0.484 4.824 4.340 -0.001 0.000 0.277 169 L C 0.045 177.094 176.870 0.298 0.000 1.008 169 L CA -1.271 53.717 54.840 0.247 0.000 0.846 169 L CB 1.234 43.441 42.059 0.247 0.000 1.220 169 L HN -0.124 nan 8.230 nan 0.000 0.423 170 A N 3.462 126.462 122.820 0.300 0.000 2.567 170 A HA 0.319 4.638 4.320 -0.001 0.000 0.240 170 A C -0.847 177.001 177.584 0.439 0.000 1.053 170 A CA 0.658 52.878 52.037 0.305 0.000 0.755 170 A CB -0.065 19.089 19.000 0.256 0.000 0.978 170 A HN 0.510 nan 8.150 nan 0.000 0.507 171 F N 1.353 121.423 119.950 0.200 0.000 2.604 171 F HA 0.605 5.132 4.527 -0.001 0.000 0.316 171 F C -0.335 175.577 175.800 0.187 0.000 1.136 171 F CA -0.295 57.844 58.000 0.231 0.000 0.989 171 F CB 1.660 40.825 39.000 0.274 0.000 1.258 171 F HN 0.925 nan 8.300 nan 0.000 0.451 172 A N 3.885 126.437 122.820 -0.448 0.000 2.488 172 A HA 0.608 4.927 4.320 -0.001 0.000 0.298 172 A C -1.268 176.021 177.584 -0.492 0.000 1.044 172 A CA -0.352 51.470 52.037 -0.357 0.000 0.693 172 A CB 1.600 20.541 19.000 -0.098 0.000 1.272 172 A HN 0.665 nan 8.150 nan 0.000 0.402 173 D N 0.650 120.841 120.400 -0.348 0.000 2.602 173 D HA 0.083 4.722 4.640 -0.001 0.000 0.265 173 D C 1.063 177.281 176.300 -0.136 0.000 1.454 173 D CA 0.049 53.908 54.000 -0.236 0.000 0.795 173 D CB 0.325 41.023 40.800 -0.169 0.000 1.140 173 D HN 0.559 nan 8.370 nan 0.000 0.486 174 K N 0.299 120.626 120.400 -0.123 0.000 2.147 174 K HA -0.110 4.210 4.320 -0.001 0.000 0.205 174 K C 0.547 177.106 176.600 -0.068 0.000 1.049 174 K CA 1.237 57.479 56.287 -0.075 0.000 0.936 174 K CB 0.191 32.653 32.500 -0.065 0.000 0.722 174 K HN 0.084 nan 8.250 nan 0.000 0.446 175 D N -0.766 119.559 120.400 -0.124 0.000 2.363 175 D HA -0.010 4.630 4.640 -0.001 0.000 0.220 175 D C 1.314 177.520 176.300 -0.156 0.000 0.994 175 D CA 1.085 55.001 54.000 -0.139 0.000 0.890 175 D CB 0.553 41.197 40.800 -0.261 0.000 0.906 175 D HN 0.556 nan 8.370 nan 0.000 0.530 176 G N 1.288 110.017 108.800 -0.119 0.000 2.990 176 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.225 176 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.225 176 G C 1.219 176.188 174.900 0.115 0.000 1.304 176 G CA 0.414 45.528 45.100 0.023 0.000 0.816 176 G HN 0.409 nan 8.290 nan 0.000 0.528 177 W N 0.739 122.169 121.300 0.217 0.000 2.476 177 W HA 0.236 4.896 4.660 -0.000 0.000 0.281 177 W C -0.760 176.023 176.519 0.440 0.000 1.230 177 W CA 1.356 58.888 57.345 0.311 0.000 1.287 177 W CB -1.705 27.939 29.460 0.307 0.000 1.108 177 W HN 0.387 nan 8.180 nan 0.000 0.567 178 P HA -0.143 nan 4.420 nan 0.000 0.215 178 P C 2.143 179.781 177.300 0.563 0.000 1.153 178 P CA 3.539 66.760 63.100 0.201 0.000 0.853 178 P CB -0.347 31.177 31.700 -0.295 0.000 0.788 179 A N -0.795 122.290 122.820 0.441 0.000 2.121 179 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 179 A C 2.047 180.005 177.584 0.622 0.000 1.154 179 A CA 1.058 53.501 52.037 0.677 0.000 0.679 179 A CB -1.567 17.872 19.000 0.733 0.000 0.795 179 A HN 0.140 nan 8.150 nan 0.000 0.458 180 L N -0.835 120.660 121.223 0.453 0.000 2.131 180 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 180 L C 2.704 179.605 176.870 0.053 0.000 1.092 180 L CA 0.999 55.964 54.840 0.209 0.000 0.759 180 L CB -0.868 41.171 42.059 -0.033 0.000 0.903 180 L HN 0.467 nan 8.230 nan 0.000 0.435 181 G N -0.666 108.250 108.800 0.193 0.000 2.432 181 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.219 181 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.219 181 G C 1.605 176.677 174.900 0.286 0.000 1.135 181 G CA 1.190 46.341 45.100 0.085 0.000 0.767 181 G HN 0.271 nan 8.290 nan 0.000 0.550 182 T N 0.410 115.126 114.554 0.270 0.000 2.812 182 T HA -0.035 4.315 4.350 -0.001 0.000 0.264 182 T C 1.879 176.266 174.700 -0.522 0.000 1.042 182 T CA 0.786 62.749 62.100 -0.229 0.000 1.140 182 T CB -0.237 68.361 68.868 -0.450 0.000 0.870 182 T HN 0.258 nan 8.240 nan 0.000 0.445 183 F N 2.598 122.347 119.950 -0.335 0.000 2.095 183 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 183 F C 1.919 177.552 175.800 -0.278 0.000 1.104 183 F CA 1.525 59.394 58.000 -0.219 0.000 1.232 183 F CB -0.301 38.755 39.000 0.095 0.000 0.987 183 F HN 0.049 nan 8.300 nan 0.000 0.475 184 D N 0.450 120.797 120.400 -0.090 0.000 2.092 184 D HA -0.218 4.421 4.640 -0.001 0.000 0.193 184 D C 2.202 178.180 176.300 -0.537 0.000 0.994 184 D CA 1.772 55.567 54.000 -0.342 0.000 0.828 184 D CB -0.630 39.990 40.800 -0.300 0.000 0.963 184 D HN 0.353 nan 8.370 nan 0.000 0.450 185 I N 0.497 120.794 120.570 -0.455 0.000 2.439 185 I HA -0.129 4.041 4.170 -0.001 0.000 0.251 185 I C 2.133 177.831 176.117 -0.698 0.000 1.139 185 I CA 0.791 61.761 61.300 -0.550 0.000 1.438 185 I CB -0.168 37.418 38.000 -0.690 0.000 1.085 185 I HN -0.036 nan 8.210 nan 0.000 0.427 186 L N -0.000 120.754 121.223 -0.781 0.000 2.046 186 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 186 L C 2.292 178.819 176.870 -0.572 0.000 1.077 186 L CA 1.421 55.862 54.840 -0.665 0.000 0.747 186 L CB -0.850 40.810 42.059 -0.665 0.000 0.896 186 L HN 0.296 nan 8.230 nan 0.000 0.432 187 N N 0.424 118.712 118.700 -0.687 0.000 2.084 187 N HA -0.152 4.588 4.740 -0.001 0.000 0.190 187 N C 1.879 177.141 175.510 -0.414 0.000 1.030 187 N CA 1.314 54.029 53.050 -0.559 0.000 0.849 187 N CB -0.189 37.955 38.487 -0.571 0.000 1.012 187 N HN 0.185 nan 8.380 nan 0.000 0.423 188 L N 0.040 120.997 121.223 -0.444 0.000 2.079 188 L HA -0.112 4.227 4.340 -0.001 0.000 0.210 188 L C 2.365 179.154 176.870 -0.136 0.000 1.081 188 L CA 0.953 55.629 54.840 -0.273 0.000 0.752 188 L CB -0.253 41.701 42.059 -0.175 0.000 0.896 188 L HN 0.146 nan 8.230 nan 0.000 0.433 189 R N -0.268 120.137 120.500 -0.158 0.000 2.119 189 R HA 0.062 4.402 4.340 -0.001 0.000 0.222 189 R C 2.075 178.372 176.300 -0.006 0.000 1.088 189 R CA 1.100 57.179 56.100 -0.035 0.000 0.984 189 R CB -0.134 30.132 30.300 -0.058 0.000 0.884 189 R HN 0.416 nan 8.270 nan 0.000 0.447 190 I N -0.257 120.226 120.570 -0.144 0.000 2.729 190 I HA -0.074 4.096 4.170 -0.001 0.000 0.256 190 I C 0.950 177.023 176.117 -0.074 0.000 1.115 190 I CA 0.959 62.189 61.300 -0.117 0.000 1.446 190 I CB 0.089 37.945 38.000 -0.239 0.000 1.176 190 I HN 0.104 nan 8.210 nan 0.000 0.446 191 N N -0.289 118.230 118.700 -0.302 0.000 2.348 191 N HA 0.290 5.030 4.740 -0.001 0.000 0.183 191 N C 0.336 175.385 175.510 -0.768 0.000 1.094 191 N CA 0.475 53.261 53.050 -0.439 0.000 0.885 191 N CB 1.115 39.197 38.487 -0.674 0.000 1.065 191 N HN 0.331 nan 8.380 nan 0.000 0.472 192 G N 0.320 108.531 108.800 -0.982 0.000 2.661 192 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.685 192 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.685 192 G C -0.143 174.430 174.900 -0.545 0.000 1.298 192 G CA -0.284 44.125 45.100 -1.151 0.000 0.855 192 G HN 0.167 nan 8.290 nan 0.000 0.560 193 Y N 0.475 120.243 120.300 -0.888 0.000 2.114 193 Y HA -0.070 4.479 4.550 -0.001 0.000 0.284 193 Y C 2.636 178.314 175.900 -0.371 0.000 1.143 193 Y CA 2.769 60.375 58.100 -0.823 0.000 1.135 193 Y CB -0.059 37.515 38.460 -1.476 0.000 0.980 193 Y HN 0.565 nan 8.280 nan 0.000 0.499 194 D N -0.827 119.473 120.400 -0.167 0.000 2.123 194 D HA -0.248 4.392 4.640 -0.001 0.000 0.196 194 D C 1.918 178.111 176.300 -0.179 0.000 0.992 194 D CA 1.729 55.652 54.000 -0.127 0.000 0.833 194 D CB -0.818 39.983 40.800 0.003 0.000 0.954 194 D HN 0.510 nan 8.370 nan 0.000 0.455 195 Y N 0.615 120.763 120.300 -0.253 0.000 2.145 195 Y HA -0.273 4.277 4.550 -0.001 0.000 0.286 195 Y C 2.516 178.251 175.900 -0.275 0.000 1.145 195 Y CA 2.115 60.070 58.100 -0.241 0.000 1.148 195 Y CB -0.446 37.879 38.460 -0.225 0.000 0.981 195 Y HN 0.070 nan 8.280 nan 0.000 0.507 196 H N 0.011 118.906 119.070 -0.292 0.000 2.319 196 H HA -0.198 4.357 4.556 -0.001 0.000 0.297 196 H C 2.033 177.083 175.328 -0.463 0.000 1.097 196 H CA 2.630 58.451 56.048 -0.378 0.000 1.285 196 H CB -0.393 29.149 29.762 -0.368 0.000 1.368 196 H HN 0.321 nan 8.280 nan 0.000 0.495 197 I N 0.884 121.107 120.570 -0.578 0.000 2.226 197 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 197 I C 2.260 178.116 176.117 -0.435 0.000 1.100 197 I CA 1.297 62.271 61.300 -0.543 0.000 1.374 197 I CB -1.014 36.666 38.000 -0.533 0.000 1.057 197 I HN 0.326 nan 8.210 nan 0.000 0.413 198 K N 0.385 120.522 120.400 -0.437 0.000 2.063 198 K HA -0.220 4.099 4.320 -0.001 0.000 0.208 198 K C 2.116 178.401 176.600 -0.525 0.000 1.048 198 K CA 1.315 57.345 56.287 -0.428 0.000 0.928 198 K CB -0.384 31.859 32.500 -0.427 0.000 0.713 198 K HN 0.140 nan 8.250 nan 0.000 0.442 199 L N 0.851 121.646 121.223 -0.714 0.000 2.056 199 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 199 L C 2.097 178.617 176.870 -0.584 0.000 1.078 199 L CA 1.573 55.941 54.840 -0.786 0.000 0.749 199 L CB -0.211 41.277 42.059 -0.951 0.000 0.901 199 L HN 0.161 nan 8.230 nan 0.000 0.433 200 M N -0.630 118.680 119.600 -0.483 0.000 2.229 200 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 200 M C 1.927 178.212 176.300 -0.025 0.000 1.063 200 M CA 1.461 56.620 55.300 -0.235 0.000 1.114 200 M CB -0.883 31.532 32.600 -0.307 0.000 1.387 200 M HN 0.255 nan 8.290 nan 0.000 0.420 201 K N -1.305 119.040 120.400 -0.091 0.000 2.487 201 K HA -0.053 4.266 4.320 -0.001 0.000 0.192 201 K C -0.023 176.440 176.600 -0.228 0.000 1.027 201 K CA 0.043 56.370 56.287 0.066 0.000 1.054 201 K CB -0.297 32.201 32.500 -0.003 0.000 0.824 201 K HN 0.266 nan 8.250 nan 0.000 0.510 202 H N 0.677 119.390 119.070 -0.595 0.000 2.862 202 H HA -0.180 4.375 4.556 -0.001 0.000 0.290 202 H C 0.955 176.021 175.328 -0.438 0.000 1.211 202 H CA 1.184 56.798 56.048 -0.724 0.000 1.140 202 H CB -1.439 27.457 29.762 -1.443 0.000 1.341 202 H HN 0.481 nan 8.280 nan 0.000 0.392 203 E N -0.762 119.184 120.200 -0.424 0.000 2.230 203 E HA 0.084 4.434 4.350 -0.001 0.000 0.192 203 E C 0.001 176.359 176.600 -0.404 0.000 0.987 203 E CA 0.941 57.128 56.400 -0.355 0.000 0.841 203 E CB 0.480 30.025 29.700 -0.258 0.000 0.783 203 E HN 0.238 nan 8.360 nan 0.000 0.481 204 V N 3.147 122.771 119.914 -0.484 0.000 2.513 204 V HA 0.338 4.458 4.120 -0.001 0.000 0.299 204 V C -2.319 173.472 176.094 -0.505 0.000 1.035 204 V CA -1.950 60.079 62.300 -0.451 0.000 0.889 204 V CB 1.681 33.182 31.823 -0.536 0.000 0.988 204 V HN 0.163 nan 8.190 nan 0.000 0.440 205 P HA 0.154 nan 4.420 nan 0.000 0.276 205 P C -0.172 177.075 177.300 -0.089 0.000 1.244 205 P CA -0.392 62.603 63.100 -0.174 0.000 0.801 205 P CB 0.934 32.600 31.700 -0.056 0.000 1.006 206 W N 0.352 121.691 121.300 0.066 0.000 2.611 206 W HA -0.066 4.593 4.660 -0.001 0.000 0.251 206 W C 1.968 178.548 176.519 0.102 0.000 1.265 206 W CA 1.529 58.924 57.345 0.084 0.000 1.295 206 W CB -1.040 28.459 29.460 0.065 0.000 1.129 206 W HN 0.349 nan 8.180 nan 0.000 0.630 207 T N -3.373 111.324 114.554 0.238 0.000 3.148 207 T HA -0.016 4.334 4.350 -0.001 0.000 0.253 207 T C 0.243 175.018 174.700 0.125 0.000 1.134 207 T CA -0.107 62.095 62.100 0.169 0.000 1.051 207 T CB -0.300 68.639 68.868 0.119 0.000 0.959 207 T HN -0.071 nan 8.240 nan 0.000 0.525 208 D N 2.388 122.850 120.400 0.102 0.000 2.443 208 D HA 0.137 4.777 4.640 -0.001 0.000 0.239 208 D C -1.410 174.960 176.300 0.116 0.000 1.136 208 D CA -1.786 52.269 54.000 0.091 0.000 0.879 208 D CB 1.165 42.019 40.800 0.090 0.000 1.195 208 D HN -0.061 nan 8.370 nan 0.000 0.443 209 P HA -0.078 nan 4.420 nan 0.000 0.217 209 P C 1.279 178.592 177.300 0.022 0.000 1.148 209 P CA 1.153 64.285 63.100 0.052 0.000 0.828 209 P CB 0.050 31.761 31.700 0.019 0.000 0.783 210 G N -0.407 108.385 108.800 -0.013 0.000 2.450 210 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 210 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 210 G C 1.553 176.436 174.900 -0.029 0.000 1.130 210 G CA 0.704 45.697 45.100 -0.179 0.000 0.760 210 G HN 0.203 nan 8.290 nan 0.000 0.557 211 V N 0.782 120.787 119.914 0.151 0.000 2.488 211 V HA -0.114 4.006 4.120 -0.001 0.000 0.246 211 V C 3.083 179.326 176.094 0.248 0.000 1.046 211 V CA 2.115 64.552 62.300 0.228 0.000 1.053 211 V CB -0.667 31.380 31.823 0.372 0.000 0.679 211 V HN 0.380 nan 8.190 nan 0.000 0.458 212 T N -0.149 114.537 114.554 0.221 0.000 2.720 212 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 212 T C 1.918 176.704 174.700 0.144 0.000 1.037 212 T CA 1.523 63.757 62.100 0.224 0.000 1.144 212 T CB -0.212 68.743 68.868 0.146 0.000 0.864 212 T HN 0.457 nan 8.240 nan 0.000 0.444 213 K N 0.487 120.908 120.400 0.036 0.000 2.057 213 K HA -0.036 4.284 4.320 -0.001 0.000 0.207 213 K C 2.353 178.902 176.600 -0.085 0.000 1.049 213 K CA 0.849 57.115 56.287 -0.035 0.000 0.931 213 K CB -0.458 31.979 32.500 -0.107 0.000 0.714 213 K HN 0.135 nan 8.250 nan 0.000 0.440 214 V N 0.902 120.713 119.914 -0.171 0.000 2.255 214 V HA -0.259 3.861 4.120 -0.001 0.000 0.247 214 V C 2.002 177.968 176.094 -0.213 0.000 1.051 214 V CA 1.859 63.956 62.300 -0.338 0.000 1.018 214 V CB -0.510 30.916 31.823 -0.662 0.000 0.641 214 V HN 0.167 nan 8.190 nan 0.000 0.445 215 F N 0.325 120.288 119.950 0.022 0.000 2.186 215 F HA -0.122 4.405 4.527 -0.001 0.000 0.299 215 F C 2.282 178.164 175.800 0.137 0.000 1.090 215 F CA 1.475 59.434 58.000 -0.069 0.000 1.307 215 F CB -0.686 38.154 39.000 -0.265 0.000 1.019 215 F HN 0.208 nan 8.300 nan 0.000 0.489 216 D N -0.310 120.251 120.400 0.268 0.000 2.117 216 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 216 D C 2.180 178.613 176.300 0.221 0.000 0.987 216 D CA 1.138 55.278 54.000 0.234 0.000 0.829 216 D CB -0.470 40.414 40.800 0.141 0.000 0.961 216 D HN 0.258 nan 8.370 nan 0.000 0.460 217 Q N -0.675 119.195 119.800 0.117 0.000 2.124 217 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 217 Q C 1.835 178.011 176.000 0.294 0.000 0.977 217 Q CA 1.035 56.873 55.803 0.057 0.000 0.850 217 Q CB -0.249 28.362 28.738 -0.212 0.000 0.901 217 Q HN 0.318 nan 8.270 nan 0.000 0.429 218 W N 1.182 122.571 121.300 0.149 0.000 2.425 218 W HA -0.073 4.586 4.660 -0.001 0.000 0.277 218 W C 1.447 178.238 176.519 0.452 0.000 1.231 218 W CA 1.175 58.707 57.345 0.312 0.000 1.248 218 W CB -0.184 29.453 29.460 0.296 0.000 1.117 218 W HN 0.208 nan 8.180 nan 0.000 0.568 219 R N -0.081 120.827 120.500 0.680 0.000 2.105 219 R HA -0.205 4.135 4.340 -0.001 0.000 0.239 219 R C 2.116 178.625 176.300 0.349 0.000 1.135 219 R CA 1.876 58.245 56.100 0.447 0.000 0.967 219 R CB -0.589 29.911 30.300 0.333 0.000 0.861 219 R HN 0.284 nan 8.270 nan 0.000 0.442 220 E N 0.703 121.146 120.200 0.405 0.000 2.076 220 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 220 E C 1.953 178.842 176.600 0.482 0.000 0.979 220 E CA 0.451 57.096 56.400 0.409 0.000 0.807 220 E CB 0.047 30.051 29.700 0.506 0.000 0.761 220 E HN 0.113 nan 8.360 nan 0.000 0.454 221 L N 1.270 122.872 121.223 0.631 0.000 2.043 221 L HA -0.144 4.196 4.340 -0.001 0.000 0.212 221 L C 2.276 179.395 176.870 0.415 0.000 1.075 221 L CA 2.231 57.423 54.840 0.588 0.000 0.752 221 L CB -0.662 41.751 42.059 0.590 0.000 0.891 221 L HN 0.200 nan 8.230 nan 0.000 0.432 222 A N -0.710 122.372 122.820 0.435 0.000 2.070 222 A HA -0.064 4.255 4.320 -0.001 0.000 0.220 222 A C 2.382 180.004 177.584 0.063 0.000 1.159 222 A CA 1.412 53.620 52.037 0.286 0.000 0.656 222 A CB -1.012 18.129 19.000 0.236 0.000 0.800 222 A HN 0.577 nan 8.150 nan 0.000 0.453 223 A N -1.830 120.933 122.820 -0.095 0.000 2.121 223 A HA 0.039 4.359 4.320 -0.001 0.000 0.218 223 A C 1.554 178.773 177.584 -0.608 0.000 1.154 223 A CA 1.234 53.022 52.037 -0.415 0.000 0.679 223 A CB -0.530 18.086 19.000 -0.640 0.000 0.795 223 A HN 0.618 nan 8.150 nan 0.000 0.458 224 Y N -0.638 119.670 120.300 0.014 0.000 2.481 224 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 224 Y C 0.769 176.676 175.900 0.012 0.000 1.151 224 Y CA -0.529 57.546 58.100 -0.042 0.000 1.238 224 Y CB 0.114 38.470 38.460 -0.173 0.000 1.179 224 Y HN 0.287 nan 8.280 nan 0.000 0.524 225 Q N 1.176 121.059 119.800 0.138 0.000 2.235 225 Q HA 0.174 4.514 4.340 -0.001 0.000 0.250 225 Q C -0.225 175.910 176.000 0.225 0.000 0.909 225 Q CA -0.626 55.276 55.803 0.165 0.000 0.910 225 Q CB 1.423 30.182 28.738 0.034 0.000 1.223 225 Q HN 0.255 nan 8.270 nan 0.000 0.432 226 Q N 2.297 122.279 119.800 0.302 0.000 2.304 226 Q HA -0.068 4.271 4.340 -0.001 0.000 0.301 226 Q C -0.709 175.437 176.000 0.244 0.000 1.063 226 Q CA 0.657 56.611 55.803 0.251 0.000 0.947 226 Q CB 0.582 29.481 28.738 0.268 0.000 1.201 226 Q HN 0.314 nan 8.270 nan 0.000 0.389 227 K N 1.548 122.038 120.400 0.150 0.000 2.219 227 K HA 0.213 4.533 4.320 -0.001 0.000 0.258 227 K C 0.660 177.321 176.600 0.102 0.000 1.008 227 K CA 0.453 56.808 56.287 0.114 0.000 0.928 227 K CB 0.420 32.959 32.500 0.065 0.000 0.983 227 K HN 0.953 nan 8.250 nan 0.000 0.484 228 G N 0.364 109.209 108.800 0.075 0.000 2.176 228 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.252 228 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.252 228 G C 0.796 175.717 174.900 0.035 0.000 1.024 228 G CA 0.381 45.507 45.100 0.043 0.000 0.755 228 G HN 0.690 nan 8.290 nan 0.000 0.507 229 A N 0.079 122.936 122.820 0.061 0.000 1.933 229 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 229 A C 1.989 179.525 177.584 -0.079 0.000 1.175 229 A CA 1.990 54.015 52.037 -0.020 0.000 0.628 229 A CB -0.425 18.558 19.000 -0.028 0.000 0.814 229 A HN 0.655 nan 8.150 nan 0.000 0.444 230 N N -0.601 118.080 118.700 -0.031 0.000 2.512 230 N HA -0.014 4.726 4.740 -0.001 0.000 0.183 230 N C 1.307 176.793 175.510 -0.039 0.000 1.073 230 N CA 0.467 53.494 53.050 -0.038 0.000 0.911 230 N CB -0.059 38.421 38.487 -0.013 0.000 0.964 230 N HN 0.488 nan 8.380 nan 0.000 0.447 231 G N 0.100 108.881 108.800 -0.032 0.000 3.189 231 G HA2 0.043 4.003 3.960 -0.001 0.000 0.225 231 G HA3 0.043 4.003 3.960 -0.001 0.000 0.225 231 G C 0.231 175.106 174.900 -0.041 0.000 1.159 231 G CA -0.322 44.760 45.100 -0.031 0.000 0.763 231 G HN 0.087 nan 8.290 nan 0.000 0.549 232 R N 1.169 121.635 120.500 -0.057 0.000 2.494 232 R HA 0.445 4.784 4.340 -0.001 0.000 0.305 232 R C 0.134 176.381 176.300 -0.088 0.000 0.959 232 R CA -0.406 55.656 56.100 -0.063 0.000 0.864 232 R CB 1.062 31.336 30.300 -0.044 0.000 1.159 232 R HN 0.126 nan 8.270 nan 0.000 0.446 233 T N 1.400 115.891 114.554 -0.105 0.000 2.898 233 T HA 0.025 4.375 4.350 -0.001 0.000 0.301 233 T C 1.610 176.226 174.700 -0.141 0.000 1.049 233 T CA -0.663 61.346 62.100 -0.151 0.000 1.095 233 T CB 0.535 69.270 68.868 -0.223 0.000 0.976 233 T HN 0.883 nan 8.240 nan 0.000 0.539 234 W N 1.816 123.018 121.300 -0.163 0.000 2.374 234 W HA -0.139 4.521 4.660 -0.000 0.000 0.288 234 W C 1.143 177.608 176.519 -0.090 0.000 1.218 234 W CA 0.771 58.022 57.345 -0.156 0.000 1.245 234 W CB -0.873 28.444 29.460 -0.238 0.000 1.126 234 W HN 0.629 nan 8.180 nan 0.000 0.545 235 Q N 1.201 120.448 119.800 -0.921 0.000 2.167 235 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 235 Q C 1.718 177.522 176.000 -0.326 0.000 0.970 235 Q CA 2.193 57.489 55.803 -0.845 0.000 0.855 235 Q CB -0.531 27.649 28.738 -0.929 0.000 0.911 235 Q HN 0.149 nan 8.270 nan 0.000 0.438 236 D N -0.223 120.034 120.400 -0.238 0.000 2.149 236 D HA -0.048 4.591 4.640 -0.001 0.000 0.201 236 D C 1.654 177.931 176.300 -0.039 0.000 0.972 236 D CA 1.201 55.129 54.000 -0.121 0.000 0.835 236 D CB -0.155 40.585 40.800 -0.100 0.000 0.966 236 D HN 0.276 nan 8.370 nan 0.000 0.476 237 A N 0.872 123.698 122.820 0.009 0.000 1.898 237 A HA -0.014 4.306 4.320 -0.001 0.000 0.216 237 A C 2.279 179.934 177.584 0.117 0.000 1.181 237 A CA 1.975 54.068 52.037 0.094 0.000 0.620 237 A CB -0.660 18.430 19.000 0.150 0.000 0.819 237 A HN 0.218 nan 8.150 nan 0.000 0.442 238 A N -0.399 122.495 122.820 0.123 0.000 1.972 238 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 238 A C 2.050 179.670 177.584 0.060 0.000 1.169 238 A CA 2.244 54.368 52.037 0.146 0.000 0.635 238 A CB -0.345 18.779 19.000 0.206 0.000 0.810 238 A HN 0.415 nan 8.150 nan 0.000 0.446 239 K N 0.215 120.602 120.400 -0.021 0.000 2.097 239 K HA 0.094 4.413 4.320 -0.001 0.000 0.205 239 K C 1.956 178.535 176.600 -0.035 0.000 1.050 239 K CA 1.381 57.622 56.287 -0.076 0.000 0.938 239 K CB -0.523 31.919 32.500 -0.096 0.000 0.718 239 K HN 0.320 nan 8.250 nan 0.000 0.442 240 A N 0.552 123.383 122.820 0.019 0.000 1.902 240 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 240 A C 2.089 179.726 177.584 0.088 0.000 1.181 240 A CA 1.586 53.655 52.037 0.053 0.000 0.623 240 A CB -0.713 18.335 19.000 0.080 0.000 0.818 240 A HN 0.349 nan 8.150 nan 0.000 0.443 241 L N 0.033 121.333 121.223 0.128 0.000 2.017 241 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 241 L C 2.322 179.276 176.870 0.139 0.000 1.073 241 L CA 2.724 57.679 54.840 0.192 0.000 0.745 241 L CB -0.599 41.625 42.059 0.276 0.000 0.894 241 L HN 0.597 nan 8.230 nan 0.000 0.432 242 E N -0.847 119.337 120.200 -0.026 0.000 2.110 242 E HA -0.222 4.128 4.350 -0.001 0.000 0.193 242 E C 1.241 177.746 176.600 -0.157 0.000 0.988 242 E CA 1.096 57.295 56.400 -0.335 0.000 0.804 242 E CB -0.025 29.174 29.700 -0.835 0.000 0.745 242 E HN 0.544 nan 8.360 nan 0.000 0.458 243 N N 0.849 119.501 118.700 -0.079 0.000 2.449 243 N HA -0.029 4.711 4.740 -0.001 0.000 0.191 243 N C -0.331 175.194 175.510 0.025 0.000 1.161 243 N CA 0.466 53.498 53.050 -0.032 0.000 0.863 243 N CB 0.272 38.743 38.487 -0.028 0.000 0.980 243 N HN 0.172 nan 8.380 nan 0.000 0.458 244 K N -0.688 119.751 120.400 0.065 0.000 3.209 244 K HA -0.254 4.066 4.320 -0.001 0.000 0.289 244 K C 0.536 177.204 176.600 0.113 0.000 1.191 244 K CA 0.622 56.977 56.287 0.114 0.000 0.851 244 K CB -1.475 31.088 32.500 0.106 0.000 1.242 244 K HN 0.379 nan 8.250 nan 0.000 0.480 245 Q N -0.354 119.504 119.800 0.097 0.000 2.331 245 Q HA 0.139 4.479 4.340 -0.001 0.000 0.203 245 Q C 0.694 176.768 176.000 0.123 0.000 0.944 245 Q CA 0.968 56.828 55.803 0.094 0.000 0.892 245 Q CB 0.515 29.294 28.738 0.070 0.000 0.983 245 Q HN 0.455 nan 8.270 nan 0.000 0.482 246 A N -0.690 122.222 122.820 0.153 0.000 2.384 246 A HA 0.653 4.972 4.320 -0.001 0.000 0.312 246 A C 0.715 178.443 177.584 0.241 0.000 1.113 246 A CA -0.234 51.913 52.037 0.184 0.000 0.779 246 A CB 1.263 20.379 19.000 0.193 0.000 1.307 246 A HN 0.185 nan 8.150 nan 0.000 0.436 247 G N -0.194 108.759 108.800 0.256 0.000 2.539 247 G HA2 0.379 4.338 3.960 -0.001 0.000 0.215 247 G HA3 0.379 4.338 3.960 -0.001 0.000 0.215 247 G C 0.358 175.522 174.900 0.441 0.000 1.141 247 G CA 0.514 45.828 45.100 0.356 0.000 0.806 247 G HN 0.575 nan 8.290 nan 0.000 0.533 248 M N -0.765 119.050 119.600 0.360 0.000 2.622 248 M HA 0.575 5.054 4.480 -0.001 0.000 0.276 248 M C -1.511 174.995 176.300 0.343 0.000 1.265 248 M CA -0.505 55.022 55.300 0.380 0.000 0.850 248 M CB 2.904 35.742 32.600 0.396 0.000 1.720 248 M HN 0.003 nan 8.290 nan 0.000 0.465 249 M N 2.003 121.814 119.600 0.353 0.000 2.284 249 M HA 0.469 4.949 4.480 -0.001 0.000 0.281 249 M C -2.236 174.310 176.300 0.410 0.000 1.083 249 M CA -0.488 55.034 55.300 0.371 0.000 0.965 249 M CB 2.001 34.786 32.600 0.309 0.000 1.717 249 M HN 0.702 nan 8.290 nan 0.000 0.479 250 F N 5.064 125.182 119.950 0.280 0.000 2.404 250 F HA 0.626 5.152 4.527 -0.001 0.000 0.358 250 F C -0.397 175.504 175.800 0.168 0.000 1.120 250 F CA 0.542 58.690 58.000 0.247 0.000 1.144 250 F CB 0.648 39.857 39.000 0.348 0.000 1.133 250 F HN 0.758 nan 8.300 nan 0.000 0.495 251 Q N 2.470 121.918 119.800 -0.588 0.000 2.847 251 Q HA 0.385 4.725 4.340 -0.001 0.000 0.333 251 Q C -0.931 174.197 176.000 -1.454 0.000 0.779 251 Q CA -0.857 54.228 55.803 -1.196 0.000 0.863 251 Q CB 1.324 29.605 28.738 -0.761 0.000 1.346 251 Q HN 0.780 nan 8.270 nan 0.000 0.498 252 G N 0.141 107.790 108.800 -1.919 0.000 2.444 252 G HA2 0.278 4.237 3.960 -0.001 0.000 0.268 252 G HA3 0.278 4.237 3.960 -0.001 0.000 0.268 252 G C 0.863 175.373 174.900 -0.650 0.000 1.203 252 G CA 0.366 44.717 45.100 -1.248 0.000 0.835 252 G HN 0.571 nan 8.290 nan 0.000 0.543 253 S N 1.202 116.730 115.700 -0.285 0.000 2.399 253 S HA -0.198 4.272 4.470 -0.001 0.000 0.231 253 S C 1.835 175.950 174.600 -0.808 0.000 1.022 253 S CA 1.428 59.425 58.200 -0.339 0.000 0.983 253 S CB -0.316 62.894 63.200 0.015 0.000 0.803 253 S HN 0.713 nan 8.310 nan 0.000 0.480 254 N N 1.238 119.459 118.700 -0.798 0.000 2.515 254 N HA 0.020 4.759 4.740 -0.001 0.000 0.191 254 N C 1.107 176.138 175.510 -0.798 0.000 1.182 254 N CA 0.529 53.039 53.050 -0.900 0.000 0.879 254 N CB -0.313 37.727 38.487 -0.744 0.000 0.984 254 N HN 0.672 nan 8.380 nan 0.000 0.453 255 Q N -0.409 118.870 119.800 -0.867 0.000 2.619 255 Q HA 0.257 4.596 4.340 -0.001 0.000 0.195 255 Q C 1.913 177.553 176.000 -0.601 0.000 0.910 255 Q CA 0.241 55.484 55.803 -0.933 0.000 0.862 255 Q CB -0.006 27.835 28.738 -1.494 0.000 1.123 255 Q HN 0.065 nan 8.270 nan 0.000 0.636 256 V N 1.537 121.000 119.914 -0.751 0.000 2.255 256 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 256 V C 2.218 177.871 176.094 -0.736 0.000 1.051 256 V CA 2.201 64.125 62.300 -0.626 0.000 1.018 256 V CB -1.007 30.190 31.823 -1.043 0.000 0.641 256 V HN 0.483 nan 8.190 nan 0.000 0.445 257 A N -0.235 121.879 122.820 -1.176 0.000 1.929 257 A HA 0.002 4.321 4.320 -0.001 0.000 0.216 257 A C 2.400 179.411 177.584 -0.955 0.000 1.176 257 A CA 1.756 53.118 52.037 -1.124 0.000 0.628 257 A CB -0.724 17.515 19.000 -1.269 0.000 0.816 257 A HN 0.570 nan 8.150 nan 0.000 0.444 258 A N 0.055 122.184 122.820 -1.151 0.000 1.972 258 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 258 A C 2.013 179.554 177.584 -0.073 0.000 1.169 258 A CA 1.666 53.395 52.037 -0.514 0.000 0.635 258 A CB -0.697 18.020 19.000 -0.473 0.000 0.810 258 A HN 0.651 nan 8.150 nan 0.000 0.446 259 N N -1.700 116.980 118.700 -0.034 0.000 2.331 259 N HA -0.082 4.657 4.740 -0.001 0.000 0.180 259 N C -0.406 175.158 175.510 0.089 0.000 1.019 259 N CA 0.120 53.210 53.050 0.066 0.000 0.881 259 N CB -0.068 38.484 38.487 0.110 0.000 0.972 259 N HN 0.422 nan 8.380 nan 0.000 0.435 260 Y N 1.967 122.205 120.300 -0.103 0.000 2.597 260 Y HA -0.073 4.477 4.550 -0.001 0.000 0.336 260 Y C 1.117 177.005 175.900 -0.021 0.000 1.216 260 Y CA -0.501 57.562 58.100 -0.063 0.000 1.463 260 Y CB 0.452 38.869 38.460 -0.072 0.000 1.303 260 Y HN -0.013 nan 8.280 nan 0.000 0.576 261 S N 1.837 117.549 115.700 0.020 0.000 2.584 261 S HA 0.304 4.774 4.470 -0.001 0.000 0.270 261 S C 1.231 175.879 174.600 0.081 0.000 1.346 261 S CA -0.470 57.746 58.200 0.026 0.000 1.018 261 S CB 1.193 64.374 63.200 -0.030 0.000 0.899 261 S HN 0.847 nan 8.310 nan 0.000 0.542 262 A N 2.555 125.408 122.820 0.054 0.000 1.940 262 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 262 A C 2.210 179.826 177.584 0.054 0.000 1.176 262 A CA 1.847 53.915 52.037 0.051 0.000 0.631 262 A CB -0.961 18.048 19.000 0.015 0.000 0.814 262 A HN 1.025 nan 8.150 nan 0.000 0.446 263 K N -1.131 119.290 120.400 0.036 0.000 2.148 263 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 263 K C 0.962 177.595 176.600 0.055 0.000 1.050 263 K CA 1.616 57.922 56.287 0.032 0.000 0.942 263 K CB -0.293 32.214 32.500 0.012 0.000 0.724 263 K HN 0.356 nan 8.250 nan 0.000 0.446 264 N N 0.797 119.545 118.700 0.079 0.000 2.356 264 N HA -0.026 4.713 4.740 -0.001 0.000 0.178 264 N C 1.630 177.323 175.510 0.305 0.000 1.075 264 N CA 0.221 53.355 53.050 0.140 0.000 0.889 264 N CB -0.041 38.452 38.487 0.010 0.000 0.999 264 N HN 0.092 nan 8.380 nan 0.000 0.464 265 L N 2.484 123.879 121.223 0.288 0.000 2.089 265 L HA -0.093 4.246 4.340 -0.001 0.000 0.213 265 L C -1.020 175.913 176.870 0.104 0.000 1.079 265 L CA 2.074 57.040 54.840 0.211 0.000 0.758 265 L CB -1.304 40.858 42.059 0.172 0.000 0.891 265 L HN 0.041 nan 8.230 nan 0.000 0.433 266 P HA -0.098 nan 4.420 nan 0.000 0.225 266 P C 0.842 178.165 177.300 0.037 0.000 1.148 266 P CA 1.176 64.308 63.100 0.053 0.000 0.779 266 P CB -0.007 31.721 31.700 0.047 0.000 0.780 267 D N -1.559 118.882 120.400 0.067 0.000 2.348 267 D HA -0.003 4.636 4.640 -0.001 0.000 0.211 267 D C 0.290 176.572 176.300 -0.029 0.000 0.998 267 D CA 0.033 54.063 54.000 0.050 0.000 0.873 267 D CB -0.267 40.601 40.800 0.114 0.000 0.925 267 D HN -0.017 nan 8.370 nan 0.000 0.524 268 L N 0.807 121.984 121.223 -0.077 0.000 2.331 268 L HA 0.336 4.676 4.340 -0.001 0.000 0.278 268 L C -0.211 176.512 176.870 -0.245 0.000 1.106 268 L CA 0.331 55.032 54.840 -0.233 0.000 0.824 268 L CB 1.136 42.917 42.059 -0.463 0.000 1.142 268 L HN -0.177 nan 8.230 nan 0.000 0.443 269 D N 2.607 122.736 120.400 -0.451 0.000 2.652 269 D HA 0.549 5.189 4.640 -0.001 0.000 0.285 269 D C -1.419 174.631 176.300 -0.417 0.000 1.173 269 D CA -0.103 53.577 54.000 -0.533 0.000 0.981 269 D CB 1.840 42.129 40.800 -0.852 0.000 1.440 269 D HN 0.220 nan 8.370 nan 0.000 0.485 270 F N -0.597 119.180 119.950 -0.289 0.000 2.662 270 F HA 0.773 5.300 4.527 -0.001 0.000 0.312 270 F C -1.509 174.354 175.800 0.105 0.000 1.113 270 F CA -1.281 56.553 58.000 -0.276 0.000 0.951 270 F CB 0.942 39.395 39.000 -0.912 0.000 1.344 270 F HN 0.173 nan 8.300 nan 0.000 0.462 271 F N 0.498 120.649 119.950 0.334 0.000 2.593 271 F HA 0.821 5.348 4.527 -0.001 0.000 0.320 271 F C -0.419 175.543 175.800 0.271 0.000 1.060 271 F CA -1.786 56.345 58.000 0.219 0.000 0.940 271 F CB 0.810 39.849 39.000 0.066 0.000 1.268 271 F HN 0.626 nan 8.300 nan 0.000 0.475 272 V N -0.046 120.124 119.914 0.428 0.000 2.924 272 V HA 0.285 4.405 4.120 -0.001 0.000 0.305 272 V C 0.006 176.290 176.094 0.315 0.000 1.073 272 V CA -0.814 61.678 62.300 0.320 0.000 1.098 272 V CB 0.746 32.727 31.823 0.264 0.000 1.000 272 V HN 0.851 nan 8.190 nan 0.000 0.484 273 F N 6.328 126.330 119.950 0.087 0.000 2.607 273 F HA 0.332 4.858 4.527 -0.001 0.000 0.374 273 F C -1.501 174.250 175.800 -0.081 0.000 1.104 273 F CA -1.210 56.729 58.000 -0.101 0.000 1.296 273 F CB 0.400 39.241 39.000 -0.265 0.000 1.085 273 F HN 0.531 nan 8.300 nan 0.000 0.584 274 P HA 0.071 nan 4.420 nan 0.000 0.269 274 P C -1.233 176.086 177.300 0.032 0.000 1.217 274 P CA -0.324 62.627 63.100 -0.249 0.000 0.783 274 P CB 0.466 31.865 31.700 -0.500 0.000 0.898 275 A N 2.324 125.175 122.820 0.052 0.000 2.425 275 A HA 0.241 4.561 4.320 -0.001 0.000 0.249 275 A C 1.295 178.958 177.584 0.131 0.000 1.084 275 A CA -0.238 51.853 52.037 0.091 0.000 0.781 275 A CB -0.537 18.492 19.000 0.049 0.000 1.019 275 A HN 0.551 nan 8.150 nan 0.000 0.490 276 I N 0.333 120.963 120.570 0.100 0.000 3.339 276 I HA 0.086 4.256 4.170 -0.001 0.000 0.285 276 I C 0.312 176.434 176.117 0.009 0.000 1.201 276 I CA 0.482 61.806 61.300 0.039 0.000 1.434 276 I CB 0.054 37.981 38.000 -0.120 0.000 1.152 276 I HN 0.896 nan 8.210 nan 0.000 0.443 277 N N -0.801 117.906 118.700 0.012 0.000 2.610 277 N HA 0.285 5.025 4.740 -0.001 0.000 0.264 277 N C -2.418 173.069 175.510 -0.038 0.000 1.348 277 N CA -1.525 51.512 53.050 -0.021 0.000 0.819 277 N CB 0.613 39.071 38.487 -0.049 0.000 1.521 277 N HN -0.339 nan 8.380 nan 0.000 0.497 278 P HA -0.144 nan 4.420 nan 0.000 0.229 278 P C 0.808 178.022 177.300 -0.143 0.000 1.160 278 P CA 1.007 64.061 63.100 -0.078 0.000 0.777 278 P CB 0.534 32.193 31.700 -0.068 0.000 0.814 279 Q N -0.457 119.191 119.800 -0.254 0.000 2.084 279 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 279 Q C 1.161 176.850 176.000 -0.519 0.000 0.978 279 Q CA 1.618 57.132 55.803 -0.481 0.000 0.844 279 Q CB -0.228 28.044 28.738 -0.778 0.000 0.898 279 Q HN 0.224 nan 8.270 nan 0.000 0.426 280 Y N -1.113 119.183 120.300 -0.006 0.000 2.442 280 Y HA 0.336 4.886 4.550 -0.001 0.000 0.250 280 Y C 1.421 177.270 175.900 -0.085 0.000 1.113 280 Y CA 0.086 58.182 58.100 -0.008 0.000 1.273 280 Y CB 0.071 38.585 38.460 0.089 0.000 1.138 280 Y HN 0.289 nan 8.280 nan 0.000 0.522 281 G N 1.252 110.076 108.800 0.040 0.000 2.632 281 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.322 281 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.322 281 G C 0.861 175.773 174.900 0.020 0.000 1.326 281 G CA 1.367 46.471 45.100 0.006 0.000 0.986 281 G HN 0.515 nan 8.290 nan 0.000 0.541 282 T N -2.768 111.780 114.554 -0.011 0.000 3.275 282 T HA 0.472 4.821 4.350 -0.001 0.000 0.265 282 T C 0.820 175.471 174.700 -0.081 0.000 0.978 282 T CA 0.821 62.926 62.100 0.008 0.000 0.923 282 T CB 0.666 69.565 68.868 0.052 0.000 1.126 282 T HN 0.332 nan 8.240 nan 0.000 0.538 283 D N 1.019 121.264 120.400 -0.259 0.000 2.263 283 D HA 0.029 4.669 4.640 -0.001 0.000 0.208 283 D C -0.220 175.736 176.300 -0.574 0.000 0.971 283 D CA 1.180 54.855 54.000 -0.540 0.000 0.867 283 D CB 0.062 40.274 40.800 -0.980 0.000 0.929 283 D HN 0.544 nan 8.370 nan 0.000 0.492 284 Y N -0.925 119.412 120.300 0.063 0.000 2.562 284 Y HA 0.585 5.134 4.550 -0.001 0.000 0.343 284 Y C 0.170 176.108 175.900 0.062 0.000 1.025 284 Y CA -1.108 57.023 58.100 0.053 0.000 1.082 284 Y CB 1.800 40.302 38.460 0.070 0.000 1.264 284 Y HN -0.326 nan 8.280 nan 0.000 0.478 285 M N 1.236 120.982 119.600 0.245 0.000 2.471 285 M HA 0.321 4.801 4.480 -0.001 0.000 0.284 285 M C -2.192 174.195 176.300 0.146 0.000 1.203 285 M CA -0.634 54.774 55.300 0.181 0.000 0.915 285 M CB 2.073 34.774 32.600 0.167 0.000 1.734 285 M HN 0.625 nan 8.290 nan 0.000 0.485 286 D N 2.987 123.453 120.400 0.111 0.000 2.343 286 D HA 0.494 5.134 4.640 -0.001 0.000 0.255 286 D C -0.706 175.623 176.300 0.048 0.000 1.187 286 D CA 0.554 54.579 54.000 0.042 0.000 0.875 286 D CB 1.209 41.957 40.800 -0.086 0.000 1.136 286 D HN 0.636 nan 8.370 nan 0.000 0.469 287 A N 4.366 127.182 122.820 -0.006 0.000 2.876 287 A HA 0.434 4.753 4.320 -0.001 0.000 0.309 287 A C -2.648 174.839 177.584 -0.163 0.000 1.168 287 A CA -1.342 50.638 52.037 -0.094 0.000 0.762 287 A CB 0.943 19.946 19.000 0.005 0.000 1.262 287 A HN 0.181 nan 8.150 nan 0.000 0.435 288 P HA 0.153 nan 4.420 nan 0.000 0.262 288 P C -0.173 177.045 177.300 -0.137 0.000 1.199 288 P CA 1.007 63.965 63.100 -0.236 0.000 0.763 288 P CB 0.623 32.131 31.700 -0.319 0.000 0.790 289 T N 3.630 118.146 114.554 -0.064 0.000 2.791 289 T HA 0.289 4.639 4.350 -0.001 0.000 0.288 289 T C -0.339 174.295 174.700 -0.111 0.000 0.999 289 T CA -0.484 61.578 62.100 -0.062 0.000 0.952 289 T CB 0.573 69.437 68.868 -0.007 0.000 0.938 289 T HN 0.187 nan 8.240 nan 0.000 0.444 290 D N 1.541 121.747 120.400 -0.323 0.000 2.229 290 D HA 0.768 5.408 4.640 -0.001 0.000 0.249 290 D C 0.610 176.583 176.300 -0.544 0.000 1.027 290 D CA 0.066 53.818 54.000 -0.414 0.000 0.923 290 D CB 1.904 42.358 40.800 -0.577 0.000 1.174 290 D HN 0.733 nan 8.370 nan 0.000 0.443 291 G N -0.488 107.973 108.800 -0.566 0.000 2.510 291 G HA2 0.513 4.472 3.960 -0.001 0.000 0.277 291 G HA3 0.513 4.472 3.960 -0.001 0.000 0.277 291 G C -1.829 172.483 174.900 -0.980 0.000 1.223 291 G CA -0.662 44.013 45.100 -0.708 0.000 0.887 291 G HN 0.271 nan 8.290 nan 0.000 0.485 292 F N 0.474 120.546 119.950 0.203 0.000 2.578 292 F HA 0.717 5.243 4.527 -0.001 0.000 0.311 292 F C 0.363 176.309 175.800 0.244 0.000 1.094 292 F CA -0.858 57.307 58.000 0.275 0.000 0.923 292 F CB 2.143 41.367 39.000 0.372 0.000 1.230 292 F HN 0.612 nan 8.300 nan 0.000 0.450 293 I N 0.178 120.980 120.570 0.388 0.000 3.023 293 I HA 0.708 4.878 4.170 -0.001 0.000 0.312 293 I C -1.599 174.623 176.117 0.174 0.000 1.056 293 I CA -1.191 60.275 61.300 0.275 0.000 1.033 293 I CB 2.632 40.766 38.000 0.224 0.000 1.233 293 I HN 0.604 nan 8.210 nan 0.000 0.462 294 L N 3.498 124.804 121.223 0.138 0.000 2.366 294 L HA 0.574 4.913 4.340 -0.001 0.000 0.266 294 L C -2.553 174.339 176.870 0.036 0.000 1.010 294 L CA -1.756 53.120 54.840 0.061 0.000 0.879 294 L CB 1.443 43.545 42.059 0.072 0.000 1.228 294 L HN 0.406 nan 8.230 nan 0.000 0.439 295 P HA 0.039 nan 4.420 nan 0.000 0.267 295 P C 0.008 177.268 177.300 -0.066 0.000 1.205 295 P CA -0.115 62.948 63.100 -0.062 0.000 0.765 295 P CB 0.967 32.608 31.700 -0.100 0.000 0.828 296 K N 4.608 124.966 120.400 -0.070 0.000 2.063 296 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 296 K C 1.099 177.653 176.600 -0.077 0.000 1.048 296 K CA 1.879 58.131 56.287 -0.058 0.000 0.928 296 K CB -0.303 32.160 32.500 -0.061 0.000 0.713 296 K HN 0.286 nan 8.250 nan 0.000 0.442 297 K N 0.138 120.470 120.400 -0.112 0.000 2.487 297 K HA 0.111 4.430 4.320 -0.001 0.000 0.192 297 K C 0.726 177.254 176.600 -0.120 0.000 1.027 297 K CA 0.333 56.549 56.287 -0.119 0.000 1.054 297 K CB 0.115 32.526 32.500 -0.148 0.000 0.824 297 K HN 0.233 nan 8.250 nan 0.000 0.510 298 G N 1.820 110.552 108.800 -0.114 0.000 2.554 298 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.238 298 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.238 298 G C -0.476 174.385 174.900 -0.066 0.000 1.259 298 G CA -0.346 44.698 45.100 -0.094 0.000 0.843 298 G HN 0.104 nan 8.290 nan 0.000 0.582 299 K N 0.624 120.992 120.400 -0.053 0.000 2.118 299 K HA 0.183 4.503 4.320 -0.001 0.000 0.264 299 K C 0.352 176.933 176.600 -0.030 0.000 1.000 299 K CA -0.588 55.676 56.287 -0.038 0.000 0.929 299 K CB 0.652 33.134 32.500 -0.029 0.000 1.021 299 K HN 0.525 nan 8.250 nan 0.000 0.463 300 N N 0.779 119.465 118.700 -0.024 0.000 2.726 300 N HA -0.214 4.525 4.740 -0.001 0.000 0.253 300 N C 0.297 175.795 175.510 -0.021 0.000 1.059 300 N CA 0.670 53.709 53.050 -0.019 0.000 0.701 300 N CB -0.990 37.488 38.487 -0.015 0.000 0.899 300 N HN 0.784 nan 8.380 nan 0.000 0.548 301 A N 0.213 123.021 122.820 -0.020 0.000 1.940 301 A HA 0.041 4.360 4.320 -0.001 0.000 0.219 301 A C 2.362 179.941 177.584 -0.009 0.000 1.176 301 A CA 2.384 54.411 52.037 -0.016 0.000 0.631 301 A CB -0.765 18.228 19.000 -0.013 0.000 0.814 301 A HN 0.864 nan 8.150 nan 0.000 0.446 302 A N -0.384 122.432 122.820 -0.007 0.000 1.930 302 A HA 0.240 4.559 4.320 -0.001 0.000 0.217 302 A C 2.477 180.060 177.584 -0.002 0.000 1.175 302 A CA 1.853 53.888 52.037 -0.002 0.000 0.627 302 A CB -0.905 18.094 19.000 -0.002 0.000 0.815 302 A HN 1.032 nan 8.150 nan 0.000 0.443 303 A N -0.119 122.697 122.820 -0.006 0.000 1.930 303 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 303 A C 2.456 180.035 177.584 -0.009 0.000 1.175 303 A CA 1.832 53.864 52.037 -0.007 0.000 0.627 303 A CB -0.892 18.103 19.000 -0.009 0.000 0.815 303 A HN 0.992 nan 8.150 nan 0.000 0.443 304 A N 0.007 122.816 122.820 -0.018 0.000 1.933 304 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 304 A C 2.082 179.659 177.584 -0.012 0.000 1.175 304 A CA 1.795 53.811 52.037 -0.035 0.000 0.628 304 A CB -0.407 18.558 19.000 -0.059 0.000 0.814 304 A HN 0.545 nan 8.150 nan 0.000 0.444 305 K N -0.215 120.186 120.400 0.002 0.000 2.147 305 K HA -0.101 4.219 4.320 -0.001 0.000 0.205 305 K C 2.021 178.634 176.600 0.021 0.000 1.049 305 K CA 1.361 57.658 56.287 0.017 0.000 0.936 305 K CB -0.122 32.390 32.500 0.020 0.000 0.722 305 K HN 0.394 nan 8.250 nan 0.000 0.446 306 K N 0.552 120.963 120.400 0.018 0.000 2.057 306 K HA -0.106 4.214 4.320 -0.001 0.000 0.207 306 K C 2.033 178.662 176.600 0.049 0.000 1.049 306 K CA 1.164 57.467 56.287 0.026 0.000 0.931 306 K CB -0.033 32.476 32.500 0.014 0.000 0.714 306 K HN -0.036 nan 8.250 nan 0.000 0.440 307 V N 1.820 121.758 119.914 0.040 0.000 2.453 307 V HA -0.204 3.916 4.120 -0.001 0.000 0.247 307 V C 2.215 178.374 176.094 0.109 0.000 1.048 307 V CA 1.345 63.685 62.300 0.067 0.000 1.049 307 V CB -0.356 31.499 31.823 0.053 0.000 0.672 307 V HN 0.270 nan 8.190 nan 0.000 0.457 308 L N -0.448 120.818 121.223 0.072 0.000 2.079 308 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 308 L C 2.701 179.596 176.870 0.042 0.000 1.081 308 L CA 1.684 56.567 54.840 0.071 0.000 0.752 308 L CB -0.585 41.512 42.059 0.063 0.000 0.896 308 L HN 0.392 nan 8.230 nan 0.000 0.433 309 Q N -1.258 118.561 119.800 0.031 0.000 2.124 309 Q HA -0.260 4.080 4.340 -0.001 0.000 0.202 309 Q C 2.091 178.112 176.000 0.034 0.000 0.977 309 Q CA 1.847 57.649 55.803 -0.001 0.000 0.850 309 Q CB -0.245 28.496 28.738 0.005 0.000 0.901 309 Q HN 0.498 nan 8.270 nan 0.000 0.429 310 Y N 0.927 121.214 120.300 -0.021 0.000 2.242 310 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 310 Y C 1.840 177.740 175.900 0.001 0.000 1.137 310 Y CA 1.244 59.336 58.100 -0.013 0.000 1.181 310 Y CB -0.007 38.443 38.460 -0.017 0.000 0.989 310 Y HN 0.009 nan 8.280 nan 0.000 0.527 311 I N -0.276 120.371 120.570 0.129 0.000 2.394 311 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 311 I C 1.811 177.969 176.117 0.069 0.000 1.136 311 I CA 1.225 62.575 61.300 0.083 0.000 1.425 311 I CB -0.626 37.409 38.000 0.060 0.000 1.079 311 I HN 0.323 nan 8.210 nan 0.000 0.425 312 G N 1.628 110.451 108.800 0.038 0.000 3.581 312 G HA2 0.210 4.169 3.960 -0.001 0.000 0.255 312 G HA3 0.210 4.169 3.960 -0.001 0.000 0.255 312 G C 0.201 175.155 174.900 0.090 0.000 1.121 312 G CA 0.052 45.214 45.100 0.103 0.000 1.739 312 G HN 0.340 nan 8.290 nan 0.000 0.646 313 T N -4.159 110.396 114.554 0.001 0.000 2.906 313 T HA 0.636 4.986 4.350 -0.001 0.000 0.295 313 T C 1.255 175.905 174.700 -0.083 0.000 1.075 313 T CA 0.067 62.097 62.100 -0.116 0.000 1.005 313 T CB 1.887 70.621 68.868 -0.223 0.000 1.136 313 T HN 0.171 nan 8.240 nan 0.000 0.498 314 A N 0.496 123.241 122.820 -0.125 0.000 1.933 314 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 314 A C 2.163 179.712 177.584 -0.057 0.000 1.175 314 A CA 1.573 53.565 52.037 -0.076 0.000 0.628 314 A CB -0.904 18.037 19.000 -0.097 0.000 0.814 314 A HN 0.938 nan 8.150 nan 0.000 0.444 315 E N 0.518 120.656 120.200 -0.104 0.000 2.077 315 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 315 E C 2.180 178.730 176.600 -0.083 0.000 0.989 315 E CA 1.413 57.750 56.400 -0.105 0.000 0.800 315 E CB -0.331 29.278 29.700 -0.152 0.000 0.746 315 E HN 0.474 nan 8.360 nan 0.000 0.452 316 A N 1.056 123.794 122.820 -0.138 0.000 1.930 316 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 316 A C 2.050 179.710 177.584 0.126 0.000 1.175 316 A CA 1.538 53.552 52.037 -0.039 0.000 0.627 316 A CB -0.452 18.490 19.000 -0.098 0.000 0.815 316 A HN 0.310 nan 8.150 nan 0.000 0.443 317 E N -0.239 120.042 120.200 0.135 0.000 2.051 317 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 317 E C 2.318 179.045 176.600 0.211 0.000 0.991 317 E CA 1.033 57.576 56.400 0.238 0.000 0.799 317 E CB -0.279 29.562 29.700 0.234 0.000 0.748 317 E HN 0.612 nan 8.360 nan 0.000 0.449 318 A N 1.316 124.191 122.820 0.092 0.000 1.930 318 A HA -0.078 4.242 4.320 -0.001 0.000 0.217 318 A C 2.351 179.954 177.584 0.033 0.000 1.175 318 A CA 1.562 53.609 52.037 0.017 0.000 0.627 318 A CB -0.553 18.408 19.000 -0.065 0.000 0.815 318 A HN 0.292 nan 8.150 nan 0.000 0.443 319 A N -1.089 121.769 122.820 0.063 0.000 1.877 319 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 319 A C 2.061 179.694 177.584 0.081 0.000 1.186 319 A CA 1.594 53.667 52.037 0.060 0.000 0.620 319 A CB -0.751 18.298 19.000 0.083 0.000 0.822 319 A HN 0.673 nan 8.150 nan 0.000 0.443 320 F N 0.298 120.269 119.950 0.034 0.000 2.171 320 F HA -0.026 4.501 4.527 -0.001 0.000 0.300 320 F C 1.558 177.342 175.800 -0.027 0.000 1.090 320 F CA 1.426 59.445 58.000 0.032 0.000 1.293 320 F CB -0.040 39.041 39.000 0.135 0.000 1.013 320 F HN 0.101 nan 8.300 nan 0.000 0.486 321 L N -0.055 121.215 121.223 0.078 0.000 2.591 321 L HA 0.010 4.350 4.340 -0.001 0.000 0.228 321 L C 1.950 178.751 176.870 -0.114 0.000 1.133 321 L CA 0.138 54.967 54.840 -0.018 0.000 0.880 321 L CB -0.492 41.692 42.059 0.208 0.000 1.033 321 L HN 0.029 nan 8.230 nan 0.000 0.450 322 K N 0.339 120.657 120.400 -0.137 0.000 2.113 322 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 322 K C 1.706 178.172 176.600 -0.223 0.000 1.047 322 K CA 2.031 58.232 56.287 -0.144 0.000 0.928 322 K CB -0.165 32.260 32.500 -0.125 0.000 0.716 322 K HN 0.402 nan 8.250 nan 0.000 0.446 323 T N -2.079 112.282 114.554 -0.322 0.000 3.129 323 T HA 0.071 4.421 4.350 -0.001 0.000 0.267 323 T C -0.160 174.169 174.700 -0.617 0.000 1.018 323 T CA -0.549 61.301 62.100 -0.418 0.000 0.903 323 T CB 0.246 68.922 68.868 -0.321 0.000 1.067 323 T HN -0.108 nan 8.240 nan 0.000 0.549 324 D N 0.802 120.874 120.400 -0.547 0.000 2.280 324 D HA 0.184 4.824 4.640 -0.001 0.000 0.236 324 D C 0.434 176.388 176.300 -0.576 0.000 1.082 324 D CA -0.461 53.224 54.000 -0.526 0.000 0.834 324 D CB 0.992 41.567 40.800 -0.376 0.000 1.100 324 D HN 0.185 nan 8.370 nan 0.000 0.486 325 H N 2.660 121.387 119.070 -0.571 0.000 2.544 325 H HA 0.061 4.616 4.556 -0.001 0.000 0.269 325 H C 0.605 175.173 175.328 -1.267 0.000 0.970 325 H CA 0.542 55.974 56.048 -1.026 0.000 1.219 325 H CB 0.558 29.485 29.762 -1.392 0.000 1.421 325 H HN 0.589 nan 8.280 nan 0.000 0.555 326 W N 0.389 121.677 121.300 -0.020 0.000 3.283 326 W HA 0.124 4.784 4.660 -0.000 0.000 0.235 326 W C 0.200 176.692 176.519 -0.046 0.000 1.123 326 W CA -0.539 56.768 57.345 -0.063 0.000 1.534 326 W CB 0.426 29.797 29.460 -0.147 0.000 0.839 326 W HN -0.200 nan 8.180 nan 0.000 0.734 327 D N 1.798 122.262 120.400 0.107 0.000 2.399 327 D HA 0.236 4.875 4.640 -0.001 0.000 0.241 327 D C 0.081 176.433 176.300 0.087 0.000 1.133 327 D CA 0.581 54.675 54.000 0.156 0.000 0.890 327 D CB 1.909 42.712 40.800 0.005 0.000 1.201 327 D HN -0.128 nan 8.370 nan 0.000 0.432 328 V N -1.775 118.245 119.914 0.177 0.000 2.789 328 V HA 0.749 4.869 4.120 -0.001 0.000 0.311 328 V C 0.441 176.735 176.094 0.333 0.000 1.073 328 V CA -1.081 61.284 62.300 0.109 0.000 0.921 328 V CB 1.550 33.318 31.823 -0.092 0.000 1.009 328 V HN 0.511 nan 8.190 nan 0.000 0.426 329 G N 1.682 110.733 108.800 0.418 0.000 2.544 329 G HA2 0.407 4.366 3.960 -0.001 0.000 0.242 329 G HA3 0.407 4.366 3.960 -0.001 0.000 0.242 329 G C 0.216 175.318 174.900 0.337 0.000 1.247 329 G CA -0.476 44.861 45.100 0.396 0.000 0.840 329 G HN 0.878 nan 8.290 nan 0.000 0.578 330 L N 1.523 122.968 121.223 0.370 0.000 2.554 330 L HA 0.221 4.560 4.340 -0.001 0.000 0.226 330 L C 2.210 179.301 176.870 0.368 0.000 1.137 330 L CA 0.580 55.660 54.840 0.400 0.000 0.863 330 L CB -0.543 41.790 42.059 0.457 0.000 0.985 330 L HN 0.593 nan 8.230 nan 0.000 0.451 331 A N 0.258 123.194 122.820 0.192 0.000 2.546 331 A HA 0.033 4.353 4.320 -0.001 0.000 0.243 331 A C 0.303 177.859 177.584 -0.047 0.000 1.063 331 A CA -0.268 51.667 52.037 -0.171 0.000 0.757 331 A CB -0.304 18.582 19.000 -0.191 0.000 0.991 331 A HN 0.302 nan 8.150 nan 0.000 0.503 332 N N 1.653 120.289 118.700 -0.107 0.000 2.256 332 N HA 0.082 4.821 4.740 -0.001 0.000 0.277 332 N C 1.351 176.873 175.510 0.020 0.000 1.362 332 N CA 1.712 54.761 53.050 -0.002 0.000 0.861 332 N CB 0.172 38.643 38.487 -0.026 0.000 1.136 332 N HN 1.254 nan 8.380 nan 0.000 0.492 333 G N 1.123 109.964 108.800 0.068 0.000 2.166 333 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.260 333 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.260 333 G C 0.203 175.153 174.900 0.083 0.000 0.986 333 G CA 0.290 45.435 45.100 0.075 0.000 0.683 333 G HN 0.603 nan 8.290 nan 0.000 0.527 334 L N 1.609 122.886 121.223 0.089 0.000 2.534 334 L HA 0.449 4.788 4.340 -0.001 0.000 0.271 334 L C 0.243 177.205 176.870 0.154 0.000 1.178 334 L CA -0.125 54.764 54.840 0.081 0.000 0.907 334 L CB 0.178 42.279 42.059 0.071 0.000 1.164 334 L HN 0.144 nan 8.230 nan 0.000 0.482 335 I N 6.524 127.135 120.570 0.069 0.000 2.359 335 I HA 0.369 4.539 4.170 -0.001 0.000 0.284 335 I C 0.542 176.531 176.117 -0.213 0.000 1.018 335 I CA -0.446 60.890 61.300 0.060 0.000 1.173 335 I CB 0.549 38.608 38.000 0.097 0.000 1.326 335 I HN 0.780 nan 8.210 nan 0.000 0.462 336 A N 9.473 131.854 122.820 -0.733 0.000 2.371 336 A HA 0.534 4.853 4.320 -0.001 0.000 0.257 336 A C -1.256 176.040 177.584 -0.480 0.000 1.089 336 A CA -0.982 50.627 52.037 -0.714 0.000 0.794 336 A CB -0.015 18.344 19.000 -1.068 0.000 1.029 336 A HN 0.558 nan 8.150 nan 0.000 0.488 337 P HA -0.098 nan 4.420 nan 0.000 0.226 337 P C 1.133 178.372 177.300 -0.101 0.000 1.153 337 P CA 1.753 64.772 63.100 -0.136 0.000 0.777 337 P CB -0.184 31.458 31.700 -0.096 0.000 0.794 338 T N -5.959 108.513 114.554 -0.135 0.000 3.100 338 T HA 0.012 4.361 4.350 -0.001 0.000 0.253 338 T C 0.670 175.421 174.700 0.085 0.000 1.118 338 T CA -0.170 61.907 62.100 -0.039 0.000 1.058 338 T CB -0.713 68.124 68.868 -0.052 0.000 0.953 338 T HN -0.152 nan 8.240 nan 0.000 0.515 339 Y N 4.494 124.786 120.300 -0.013 0.000 2.511 339 Y HA 0.350 4.899 4.550 -0.001 0.000 0.332 339 Y C 1.001 176.900 175.900 -0.002 0.000 1.177 339 Y CA -1.972 56.126 58.100 -0.004 0.000 1.422 339 Y CB 0.026 38.503 38.460 0.029 0.000 1.271 339 Y HN 0.403 nan 8.280 nan 0.000 0.550 340 N N 0.551 119.333 118.700 0.137 0.000 2.366 340 N HA 0.065 4.804 4.740 -0.001 0.000 0.277 340 N C 0.203 175.777 175.510 0.105 0.000 1.275 340 N CA -0.291 52.805 53.050 0.077 0.000 0.964 340 N CB 0.437 38.925 38.487 0.002 0.000 1.167 340 N HN 0.350 nan 8.380 nan 0.000 0.568 341 D N -0.795 119.660 120.400 0.092 0.000 2.224 341 D HA 0.009 4.649 4.640 -0.001 0.000 0.205 341 D C 1.720 178.084 176.300 0.107 0.000 0.965 341 D CA 0.567 54.616 54.000 0.081 0.000 0.852 341 D CB -0.055 40.771 40.800 0.044 0.000 0.947 341 D HN 0.397 nan 8.370 nan 0.000 0.494 342 I N 0.914 121.598 120.570 0.189 0.000 2.252 342 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 342 I C 2.208 178.514 176.117 0.315 0.000 1.102 342 I CA 1.146 62.646 61.300 0.333 0.000 1.385 342 I CB -0.864 37.427 38.000 0.486 0.000 1.064 342 I HN 0.092 nan 8.210 nan 0.000 0.414 343 Q N 0.607 120.507 119.800 0.166 0.000 2.079 343 Q HA -0.173 4.167 4.340 -0.001 0.000 0.200 343 Q C 2.230 178.199 176.000 -0.052 0.000 0.974 343 Q CA 1.272 57.044 55.803 -0.051 0.000 0.840 343 Q CB -0.029 28.486 28.738 -0.372 0.000 0.898 343 Q HN 0.463 nan 8.270 nan 0.000 0.430 344 K N 0.921 121.361 120.400 0.067 0.000 2.020 344 K HA -0.222 4.098 4.320 -0.001 0.000 0.212 344 K C 2.062 178.724 176.600 0.103 0.000 1.050 344 K CA 1.386 57.750 56.287 0.129 0.000 0.929 344 K CB -0.173 32.405 32.500 0.129 0.000 0.714 344 K HN 0.027 nan 8.250 nan 0.000 0.443 345 K N 0.667 121.112 120.400 0.075 0.000 2.211 345 K HA -0.057 4.263 4.320 -0.001 0.000 0.203 345 K C 2.112 178.855 176.600 0.239 0.000 1.050 345 K CA 1.039 57.329 56.287 0.004 0.000 0.945 345 K CB 0.138 32.422 32.500 -0.359 0.000 0.732 345 K HN 0.007 nan 8.250 nan 0.000 0.451 346 S N 0.311 116.244 115.700 0.388 0.000 2.356 346 S HA -0.126 4.344 4.470 -0.001 0.000 0.223 346 S C 1.889 176.624 174.600 0.224 0.000 1.032 346 S CA 1.270 59.698 58.200 0.379 0.000 1.005 346 S CB -0.162 63.180 63.200 0.236 0.000 0.867 346 S HN 0.096 nan 8.310 nan 0.000 0.449 347 V N 2.072 122.078 119.914 0.155 0.000 2.287 347 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 347 V C 2.636 178.821 176.094 0.153 0.000 1.053 347 V CA 1.843 64.237 62.300 0.155 0.000 1.027 347 V CB -1.252 30.680 31.823 0.181 0.000 0.646 347 V HN 0.546 nan 8.190 nan 0.000 0.447 348 A N -0.407 122.497 122.820 0.140 0.000 1.845 348 A HA -0.210 4.110 4.320 -0.001 0.000 0.215 348 A C 2.221 179.881 177.584 0.126 0.000 1.195 348 A CA 1.806 53.910 52.037 0.112 0.000 0.616 348 A CB -0.484 18.562 19.000 0.077 0.000 0.832 348 A HN 0.550 nan 8.150 nan 0.000 0.443 349 E N -0.135 120.167 120.200 0.170 0.000 2.047 349 E HA -0.129 4.221 4.350 -0.001 0.000 0.191 349 E C 2.048 178.749 176.600 0.168 0.000 0.987 349 E CA 1.166 57.681 56.400 0.192 0.000 0.799 349 E CB -0.448 29.438 29.700 0.309 0.000 0.752 349 E HN 0.719 nan 8.360 nan 0.000 0.449 350 I N 1.025 121.700 120.570 0.175 0.000 2.264 350 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 350 I C 2.471 178.667 176.117 0.131 0.000 1.111 350 I CA 1.313 62.701 61.300 0.145 0.000 1.382 350 I CB -0.493 37.594 38.000 0.145 0.000 1.060 350 I HN 0.104 nan 8.210 nan 0.000 0.418 351 G N 0.635 109.514 108.800 0.132 0.000 2.471 351 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 351 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 351 G C 1.687 176.644 174.900 0.096 0.000 1.125 351 G CA 0.362 45.535 45.100 0.121 0.000 0.775 351 G HN 0.341 nan 8.290 nan 0.000 0.548 352 K N -0.648 119.804 120.400 0.087 0.000 2.366 352 K HA 0.106 4.426 4.320 -0.001 0.000 0.198 352 K C 0.641 177.266 176.600 0.041 0.000 1.044 352 K CA -0.306 56.018 56.287 0.061 0.000 0.973 352 K CB 0.031 32.567 32.500 0.059 0.000 0.767 352 K HN 0.191 nan 8.250 nan 0.000 0.475 353 C N 2.072 121.404 119.300 0.055 0.000 2.642 353 C HA 0.020 4.480 4.460 -0.001 0.000 0.420 353 C C 1.960 176.962 174.990 0.020 0.000 1.349 353 C CA -0.297 58.739 59.018 0.030 0.000 1.821 353 C CB 0.491 28.277 27.740 0.075 0.000 2.637 353 C HN 0.488 nan 8.230 nan 0.000 0.605 354 K N 1.273 121.654 120.400 -0.032 0.000 2.062 354 K HA -0.008 4.312 4.320 -0.001 0.000 0.205 354 K C 0.362 176.991 176.600 0.048 0.000 1.051 354 K CA 1.153 57.441 56.287 0.002 0.000 0.941 354 K CB 0.175 32.644 32.500 -0.051 0.000 0.719 354 K HN 0.727 nan 8.250 nan 0.000 0.440 355 S N 0.014 115.782 115.700 0.114 0.000 2.546 355 S HA 0.379 4.849 4.470 -0.001 0.000 0.274 355 S C -1.381 173.227 174.600 0.013 0.000 1.121 355 S CA -0.926 57.205 58.200 -0.116 0.000 0.887 355 S CB 2.241 64.983 63.200 -0.763 0.000 1.094 355 S HN 0.143 nan 8.310 nan 0.000 0.474 356 V N 0.543 120.451 119.914 -0.011 0.000 2.448 356 V HA 0.860 4.979 4.120 -0.001 0.000 0.295 356 V C 0.217 176.424 176.094 0.189 0.000 1.025 356 V CA -0.765 61.599 62.300 0.108 0.000 0.859 356 V CB 0.963 32.845 31.823 0.098 0.000 0.988 356 V HN 0.928 nan 8.190 nan 0.000 0.431 357 S N 3.814 119.677 115.700 0.272 0.000 2.661 357 S HA 0.464 4.933 4.470 -0.001 0.000 0.265 357 S C 0.231 174.909 174.600 0.130 0.000 1.225 357 S CA -0.632 57.736 58.200 0.280 0.000 0.986 357 S CB 1.265 64.602 63.200 0.229 0.000 1.008 357 S HN 0.773 nan 8.310 nan 0.000 0.565 358 Q N -0.370 119.489 119.800 0.098 0.000 2.139 358 Q HA 0.398 4.737 4.340 -0.001 0.000 0.219 358 Q C -0.774 175.268 176.000 0.069 0.000 0.805 358 Q CA -0.351 55.485 55.803 0.054 0.000 1.024 358 Q CB -0.182 28.598 28.738 0.071 0.000 1.163 358 Q HN 0.654 nan 8.270 nan 0.000 0.485 359 F N 0.238 120.090 119.950 -0.162 0.000 2.183 359 F HA -0.355 4.172 4.527 -0.001 0.000 0.319 359 F C 1.113 176.853 175.800 -0.099 0.000 1.286 359 F CA 0.403 58.256 58.000 -0.244 0.000 0.916 359 F CB 0.048 38.832 39.000 -0.361 0.000 4.130 359 F HN 0.121 nan 8.300 nan 0.000 0.145 360 M N 2.142 121.249 119.600 -0.821 0.000 2.159 360 M HA -0.152 4.328 4.480 -0.001 0.000 0.263 360 M C 1.581 177.775 176.300 -0.178 0.000 1.063 360 M CA 2.547 57.621 55.300 -0.377 0.000 1.110 360 M CB -0.347 32.005 32.600 -0.412 0.000 1.374 360 M HN 0.668 nan 8.290 nan 0.000 0.411 361 D N -0.648 119.698 120.400 -0.091 0.000 2.371 361 D HA -0.132 4.508 4.640 -0.001 0.000 0.221 361 D C 1.235 177.533 176.300 -0.004 0.000 0.986 361 D CA 1.024 55.032 54.000 0.014 0.000 0.899 361 D CB -0.313 40.554 40.800 0.111 0.000 0.902 361 D HN 0.416 nan 8.370 nan 0.000 0.530 362 K N -0.711 119.695 120.400 0.010 0.000 2.391 362 K HA 0.091 4.410 4.320 -0.001 0.000 0.197 362 K C 0.780 177.437 176.600 0.095 0.000 1.087 362 K CA -0.027 56.281 56.287 0.034 0.000 1.012 362 K CB 0.788 33.263 32.500 -0.041 0.000 0.925 362 K HN -0.053 nan 8.250 nan 0.000 0.547 363 D N 0.431 120.858 120.400 0.046 0.000 2.240 363 D HA -0.031 4.608 4.640 -0.001 0.000 0.206 363 D C 0.958 177.306 176.300 0.081 0.000 0.963 363 D CA 0.927 54.958 54.000 0.052 0.000 0.863 363 D CB 0.503 41.280 40.800 -0.038 0.000 0.973 363 D HN -0.002 nan 8.370 nan 0.000 0.501 364 T N -0.263 114.288 114.554 -0.006 0.000 2.892 364 T HA 0.402 4.751 4.350 -0.001 0.000 0.280 364 T C -0.047 174.466 174.700 -0.311 0.000 1.004 364 T CA -0.716 61.350 62.100 -0.057 0.000 0.950 364 T CB 1.179 70.074 68.868 0.046 0.000 1.309 364 T HN -0.148 nan 8.240 nan 0.000 0.592 365 V N 0.792 120.393 119.914 -0.522 0.000 2.834 365 V HA 0.436 4.556 4.120 -0.001 0.000 0.301 365 V C -1.892 174.027 176.094 -0.292 0.000 1.066 365 V CA -1.497 60.468 62.300 -0.559 0.000 1.052 365 V CB 0.574 31.928 31.823 -0.781 0.000 1.021 365 V HN 0.662 nan 8.190 nan 0.000 0.480 366 P HA -0.123 nan 4.420 nan 0.000 0.216 366 P C 0.984 178.207 177.300 -0.128 0.000 1.153 366 P CA 1.665 64.697 63.100 -0.113 0.000 0.858 366 P CB 0.121 31.782 31.700 -0.065 0.000 0.789 367 D N -1.580 118.710 120.400 -0.183 0.000 2.144 367 D HA -0.150 4.490 4.640 -0.001 0.000 0.199 367 D C 1.781 177.973 176.300 -0.180 0.000 0.984 367 D CA 1.190 55.083 54.000 -0.177 0.000 0.834 367 D CB -0.550 40.119 40.800 -0.218 0.000 0.955 367 D HN 0.120 nan 8.370 nan 0.000 0.465 368 M N 0.527 120.001 119.600 -0.210 0.000 2.236 368 M HA 0.091 4.571 4.480 -0.001 0.000 0.266 368 M C 1.849 178.064 176.300 -0.142 0.000 1.070 368 M CA 0.997 56.205 55.300 -0.155 0.000 1.137 368 M CB -0.172 32.418 32.600 -0.017 0.000 1.378 368 M HN -0.043 nan 8.290 nan 0.000 0.426 369 A N 0.332 123.088 122.820 -0.107 0.000 1.902 369 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 369 A C 1.981 179.527 177.584 -0.063 0.000 1.181 369 A CA 1.986 53.974 52.037 -0.081 0.000 0.623 369 A CB -1.018 17.953 19.000 -0.048 0.000 0.818 369 A HN 0.601 nan 8.150 nan 0.000 0.443 370 N N 0.538 119.205 118.700 -0.055 0.000 2.104 370 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 370 N C 1.879 177.347 175.510 -0.070 0.000 1.024 370 N CA 1.621 54.650 53.050 -0.034 0.000 0.853 370 N CB -0.599 37.869 38.487 -0.031 0.000 1.008 370 N HN 0.476 nan 8.380 nan 0.000 0.424 371 A N 1.052 123.796 122.820 -0.125 0.000 1.908 371 A HA -0.109 4.211 4.320 -0.001 0.000 0.218 371 A C 2.122 179.590 177.584 -0.193 0.000 1.181 371 A CA 1.307 53.247 52.037 -0.162 0.000 0.627 371 A CB -0.330 18.542 19.000 -0.214 0.000 0.818 371 A HN 0.119 nan 8.150 nan 0.000 0.445 372 M N -0.512 118.945 119.600 -0.238 0.000 2.296 372 M HA -0.009 4.470 4.480 -0.001 0.000 0.265 372 M C 2.008 178.246 176.300 -0.103 0.000 1.064 372 M CA 0.808 55.951 55.300 -0.262 0.000 1.109 372 M CB -1.282 31.110 32.600 -0.348 0.000 1.396 372 M HN 0.432 nan 8.290 nan 0.000 0.430 373 I N 0.202 120.749 120.570 -0.037 0.000 2.091 373 I HA -0.358 3.811 4.170 -0.001 0.000 0.239 373 I C 2.483 178.614 176.117 0.022 0.000 1.061 373 I CA 1.388 62.709 61.300 0.035 0.000 1.317 373 I CB -0.441 37.600 38.000 0.067 0.000 1.031 373 I HN 0.229 nan 8.210 nan 0.000 0.401 374 K N 0.492 120.884 120.400 -0.013 0.000 2.148 374 K HA -0.056 4.264 4.320 -0.001 0.000 0.204 374 K C 2.102 178.686 176.600 -0.026 0.000 1.050 374 K CA 1.193 57.471 56.287 -0.016 0.000 0.942 374 K CB -0.344 32.138 32.500 -0.030 0.000 0.724 374 K HN 0.368 nan 8.250 nan 0.000 0.446 375 L N 0.402 121.589 121.223 -0.060 0.000 2.056 375 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 375 L C 2.421 179.277 176.870 -0.023 0.000 1.078 375 L CA 1.011 55.803 54.840 -0.079 0.000 0.749 375 L CB -0.395 41.572 42.059 -0.155 0.000 0.901 375 L HN 0.070 nan 8.230 nan 0.000 0.433 376 I N -0.602 119.992 120.570 0.041 0.000 2.315 376 I HA -0.280 3.890 4.170 -0.001 0.000 0.248 376 I C 2.610 178.815 176.117 0.146 0.000 1.117 376 I CA 1.143 62.539 61.300 0.160 0.000 1.404 376 I CB -0.161 38.004 38.000 0.273 0.000 1.071 376 I HN 0.324 nan 8.210 nan 0.000 0.419 377 Q N 0.054 119.911 119.800 0.095 0.000 2.124 377 Q HA -0.295 4.044 4.340 -0.001 0.000 0.202 377 Q C 2.206 178.219 176.000 0.022 0.000 0.977 377 Q CA 1.541 57.382 55.803 0.063 0.000 0.850 377 Q CB -0.179 28.580 28.738 0.034 0.000 0.901 377 Q HN 0.526 nan 8.270 nan 0.000 0.429 378 Q N -0.084 119.719 119.800 0.005 0.000 2.084 378 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 378 Q C 1.868 177.841 176.000 -0.045 0.000 0.978 378 Q CA 1.308 57.095 55.803 -0.028 0.000 0.844 378 Q CB -0.121 28.592 28.738 -0.041 0.000 0.898 378 Q HN 0.362 nan 8.270 nan 0.000 0.426 379 F N 0.973 120.816 119.950 -0.178 0.000 2.095 379 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 379 F C 1.831 177.510 175.800 -0.201 0.000 1.104 379 F CA 1.607 59.460 58.000 -0.244 0.000 1.232 379 F CB -0.283 38.503 39.000 -0.357 0.000 0.987 379 F HN 0.062 nan 8.300 nan 0.000 0.475 380 I N 0.181 120.620 120.570 -0.219 0.000 2.208 380 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 380 I C 1.973 177.969 176.117 -0.203 0.000 1.097 380 I CA 1.582 62.755 61.300 -0.212 0.000 1.363 380 I CB -0.582 37.481 38.000 0.105 0.000 1.051 380 I HN 0.125 nan 8.210 nan 0.000 0.413 381 D N -0.009 120.306 120.400 -0.141 0.000 2.178 381 D HA -0.161 4.479 4.640 -0.001 0.000 0.202 381 D C 1.229 177.435 176.300 -0.158 0.000 0.974 381 D CA 1.172 55.106 54.000 -0.110 0.000 0.841 381 D CB 0.014 40.771 40.800 -0.071 0.000 0.953 381 D HN 0.214 nan 8.370 nan 0.000 0.478 382 Q N -0.222 119.438 119.800 -0.234 0.000 3.484 382 Q HA 0.200 4.540 4.340 -0.001 0.000 0.255 382 Q C -2.674 173.122 176.000 -0.341 0.000 0.909 382 Q CA -1.360 54.313 55.803 -0.217 0.000 0.774 382 Q CB 1.769 30.428 28.738 -0.132 0.000 1.431 382 Q HN -0.090 nan 8.270 nan 0.000 0.423 383 P HA 0.112 nan 4.420 nan 0.000 0.231 383 P C -0.708 176.449 177.300 -0.237 0.000 1.811 383 P CA 0.128 62.765 63.100 -0.772 0.000 1.051 383 P CB 0.024 31.151 31.700 -0.954 0.000 1.951 384 T N -1.167 113.329 114.554 -0.096 0.000 2.942 384 T HA 0.495 4.845 4.350 -0.001 0.000 0.289 384 T C -2.174 172.568 174.700 0.070 0.000 1.044 384 T CA -2.447 59.654 62.100 0.001 0.000 1.023 384 T CB 1.600 70.454 68.868 -0.024 0.000 1.123 384 T HN -0.241 nan 8.240 nan 0.000 0.512 385 P HA -0.048 nan 4.420 nan 0.000 0.217 385 P C 1.396 178.725 177.300 0.048 0.000 1.150 385 P CA 0.865 64.012 63.100 0.079 0.000 0.832 385 P CB 0.171 31.910 31.700 0.065 0.000 0.787 386 E N -0.815 119.400 120.200 0.026 0.000 2.077 386 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 386 E C 1.508 178.107 176.600 -0.002 0.000 0.989 386 E CA 1.540 57.946 56.400 0.010 0.000 0.800 386 E CB -0.379 29.321 29.700 0.001 0.000 0.746 386 E HN 0.115 nan 8.360 nan 0.000 0.452 387 T N 1.213 115.763 114.554 -0.008 0.000 2.788 387 T HA -0.128 4.222 4.350 -0.001 0.000 0.268 387 T C 1.871 176.547 174.700 -0.040 0.000 1.044 387 T CA 1.232 63.317 62.100 -0.025 0.000 1.139 387 T CB -0.158 68.686 68.868 -0.040 0.000 0.867 387 T HN 0.189 nan 8.240 nan 0.000 0.454 388 I N 1.233 121.799 120.570 -0.008 0.000 2.226 388 I HA -0.171 3.999 4.170 -0.001 0.000 0.245 388 I C 2.889 178.963 176.117 -0.072 0.000 1.100 388 I CA 1.050 62.287 61.300 -0.105 0.000 1.374 388 I CB -0.450 37.569 38.000 0.031 0.000 1.057 388 I HN 0.190 nan 8.210 nan 0.000 0.413 389 A N 0.357 123.174 122.820 -0.006 0.000 1.877 389 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 389 A C 2.390 179.969 177.584 -0.008 0.000 1.186 389 A CA 2.519 54.563 52.037 0.012 0.000 0.620 389 A CB -1.143 17.870 19.000 0.021 0.000 0.822 389 A HN 0.379 nan 8.150 nan 0.000 0.443 390 T N -0.362 114.175 114.554 -0.028 0.000 2.684 390 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 390 T C 1.879 176.543 174.700 -0.061 0.000 1.036 390 T CA 1.633 63.711 62.100 -0.037 0.000 1.148 390 T CB -0.468 68.375 68.868 -0.042 0.000 0.863 390 T HN 0.145 nan 8.240 nan 0.000 0.436 391 V N 1.511 121.360 119.914 -0.109 0.000 2.343 391 V HA -0.206 3.914 4.120 -0.001 0.000 0.247 391 V C 2.675 178.712 176.094 -0.095 0.000 1.051 391 V CA 1.654 63.858 62.300 -0.159 0.000 1.036 391 V CB -0.634 30.992 31.823 -0.328 0.000 0.654 391 V HN 0.521 nan 8.190 nan 0.000 0.451 392 Q N -0.320 119.463 119.800 -0.029 0.000 2.084 392 Q HA -0.259 4.081 4.340 -0.001 0.000 0.202 392 Q C 2.401 178.456 176.000 0.092 0.000 0.978 392 Q CA 1.756 57.626 55.803 0.112 0.000 0.844 392 Q CB -0.220 28.615 28.738 0.161 0.000 0.898 392 Q HN 0.585 nan 8.270 nan 0.000 0.426 393 K N 0.270 120.694 120.400 0.040 0.000 2.057 393 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 393 K C 2.310 178.913 176.600 0.005 0.000 1.050 393 K CA 1.487 57.794 56.287 0.034 0.000 0.935 393 K CB -0.153 32.358 32.500 0.018 0.000 0.715 393 K HN 0.022 nan 8.250 nan 0.000 0.439 394 S N -0.067 115.612 115.700 -0.034 0.000 2.383 394 S HA -0.076 4.394 4.470 -0.001 0.000 0.227 394 S C 1.984 176.514 174.600 -0.117 0.000 1.026 394 S CA 1.105 59.264 58.200 -0.068 0.000 0.981 394 S CB -0.266 62.885 63.200 -0.082 0.000 0.818 394 S HN 0.454 nan 8.310 nan 0.000 0.472 395 A N 1.160 123.882 122.820 -0.164 0.000 1.883 395 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 395 A C 2.056 179.503 177.584 -0.228 0.000 1.186 395 A CA 2.123 53.946 52.037 -0.356 0.000 0.624 395 A CB -1.007 17.678 19.000 -0.525 0.000 0.822 395 A HN 0.639 nan 8.150 nan 0.000 0.444 396 E N 0.405 120.619 120.200 0.023 0.000 2.107 396 E HA -0.152 4.198 4.350 -0.001 0.000 0.191 396 E C 1.383 178.021 176.600 0.064 0.000 0.982 396 E CA 1.509 58.005 56.400 0.160 0.000 0.809 396 E CB -0.319 29.519 29.700 0.230 0.000 0.756 396 E HN 0.514 nan 8.360 nan 0.000 0.459 397 D N 0.360 120.770 120.400 0.017 0.000 2.116 397 D HA -0.189 4.451 4.640 -0.001 0.000 0.193 397 D C 1.926 178.207 176.300 -0.032 0.000 0.998 397 D CA 1.365 55.364 54.000 -0.002 0.000 0.836 397 D CB -0.245 40.546 40.800 -0.015 0.000 0.951 397 D HN 0.391 nan 8.370 nan 0.000 0.449 398 Q N -0.051 119.704 119.800 -0.076 0.000 2.172 398 Q HA 0.051 4.391 4.340 -0.001 0.000 0.200 398 Q C 2.187 178.133 176.000 -0.090 0.000 0.964 398 Q CA 1.062 56.807 55.803 -0.097 0.000 0.855 398 Q CB -0.028 28.625 28.738 -0.141 0.000 0.918 398 Q HN 0.215 nan 8.270 nan 0.000 0.444 399 A N 1.647 124.406 122.820 -0.101 0.000 1.933 399 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 399 A C 1.879 179.403 177.584 -0.100 0.000 1.175 399 A CA 1.357 53.337 52.037 -0.095 0.000 0.628 399 A CB -0.272 18.567 19.000 -0.267 0.000 0.814 399 A HN 0.153 nan 8.150 nan 0.000 0.444 400 K N -1.005 119.364 120.400 -0.051 0.000 2.280 400 K HA -0.082 4.238 4.320 -0.001 0.000 0.202 400 K C 1.812 178.434 176.600 0.037 0.000 1.047 400 K CA 1.585 57.898 56.287 0.043 0.000 0.942 400 K CB -0.183 32.361 32.500 0.074 0.000 0.739 400 K HN 0.489 nan 8.250 nan 0.000 0.457 401 T N 1.072 115.625 114.554 -0.002 0.000 2.939 401 T HA 0.073 4.423 4.350 -0.001 0.000 0.254 401 T C 1.845 176.515 174.700 -0.050 0.000 1.041 401 T CA 0.536 62.624 62.100 -0.020 0.000 1.142 401 T CB 0.045 68.890 68.868 -0.039 0.000 0.874 401 T HN 0.081 nan 8.240 nan 0.000 0.452 402 I N -0.034 120.484 120.570 -0.086 0.000 2.252 402 I HA -0.019 4.150 4.170 -0.001 0.000 0.245 402 I C 0.136 176.060 176.117 -0.321 0.000 1.102 402 I CA 0.910 62.069 61.300 -0.235 0.000 1.385 402 I CB -0.111 37.691 38.000 -0.331 0.000 1.064 402 I HN 0.111 nan 8.210 nan 0.000 0.414 403 F N 1.456 121.327 119.950 -0.132 0.000 2.394 403 F HA 0.359 4.886 4.527 -0.001 0.000 0.340 403 F C 0.843 176.630 175.800 -0.022 0.000 1.105 403 F CA -0.549 57.408 58.000 -0.072 0.000 1.124 403 F CB 0.527 39.503 39.000 -0.040 0.000 1.145 403 F HN -0.184 nan 8.300 nan 0.000 0.505 404 R N 0.000 120.581 120.500 0.135 0.000 2.786 404 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 404 R CA 0.000 56.150 56.100 0.082 0.000 0.921 404 R CB 0.000 30.319 30.300 0.032 0.000 0.687 404 R HN 0.000 nan 8.270 nan 0.000 0.535