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 3m5i_1_E DATA FIRST_RESID 10 DATA SEQUENCE GDKICLGHHA VANGTKVNTL TERGIEVVNA TETVETTNIK KIcTQGKRPT DATA SEQUENCE DLGQcGLLGT LIGPPQcDQF LEFSSDLIIE RREGTDIcYP GRFTNEESLR DATA SEQUENCE QILRRSGGIG KESMGFTYSG IRTNGATSAc TRSXGSSFYA EMKWLLSNNA DATA SEQUENCE AFPQMTKAYR NPRNKPALII WGVHHSESVS EQTKLYGSGN KLITVRSSKY DATA SEQUENCE QQSFTPNPGA RXXXXXXXXR IDFHWLLLDP NDTVTFTFNG AFIAPDRTSF DATA SEQUENCE FRXGESLGVQ SDAPLDScRG DcFHSGGTIV SSLPFQNINS RTVGKcPRYV DATA SEQUENCE KQKSLLLATG MRNVPE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.899 174.900 -0.002 0.000 0.946 10 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 11 D N 0.522 120.920 120.400 -0.002 0.000 2.339 11 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 11 D C 0.419 176.717 176.300 -0.003 0.000 1.115 11 D CA 0.315 54.313 54.000 -0.003 0.000 0.917 11 D CB 1.608 42.407 40.800 -0.003 0.000 1.192 11 D HN 0.694 nan 8.370 nan 0.000 0.428 12 K N -0.262 120.136 120.400 -0.004 0.000 2.551 12 K HA 0.647 4.967 4.320 -0.000 0.000 0.269 12 K C -1.351 175.246 176.600 -0.005 0.000 0.949 12 K CA -0.919 55.366 56.287 -0.004 0.000 0.849 12 K CB 1.762 34.259 32.500 -0.005 0.000 1.411 12 K HN 0.365 nan 8.250 nan 0.000 0.432 13 I N 2.251 122.818 120.570 -0.005 0.000 2.406 13 I HA 0.417 4.587 4.170 -0.000 0.000 0.290 13 I C -1.225 174.888 176.117 -0.007 0.000 0.999 13 I CA -0.564 60.732 61.300 -0.006 0.000 1.124 13 I CB 0.966 38.963 38.000 -0.005 0.000 1.289 13 I HN 0.838 nan 8.210 nan 0.000 0.441 14 C N 6.775 126.068 119.300 -0.010 0.000 2.454 14 C HA 0.639 5.099 4.460 -0.000 0.000 0.336 14 C C -0.083 174.898 174.990 -0.016 0.000 1.189 14 C CA -0.714 58.295 59.018 -0.013 0.000 1.877 14 C CB 1.365 29.095 27.740 -0.017 0.000 2.348 14 C HN 0.622 nan 8.230 nan 0.000 0.508 15 L N 1.504 122.717 121.223 -0.016 0.000 2.333 15 L HA 0.890 5.230 4.340 -0.000 0.000 0.269 15 L C 0.532 177.383 176.870 -0.031 0.000 1.010 15 L CA 0.299 55.130 54.840 -0.015 0.000 0.818 15 L CB 1.913 43.971 42.059 -0.002 0.000 1.306 15 L HN 0.968 nan 8.230 nan 0.000 0.430 16 G N -0.436 108.342 108.800 -0.038 0.000 2.489 16 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 16 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 16 G C -2.105 172.758 174.900 -0.061 0.000 1.311 16 G CA -0.567 44.468 45.100 -0.109 0.000 0.813 16 G HN 0.753 nan 8.290 nan 0.000 0.480 17 H N -1.910 117.140 119.070 -0.033 0.000 2.946 17 H HA 0.766 5.320 4.556 -0.003 0.000 0.365 17 H C -0.062 175.261 175.328 -0.009 0.000 1.197 17 H CA -0.894 55.104 56.048 -0.084 0.000 1.131 17 H CB 0.743 30.441 29.762 -0.105 0.000 1.849 17 H HN 0.869 nan 8.280 nan 0.000 0.555 18 H N 0.626 119.786 119.070 0.150 0.000 2.730 18 H HA 0.736 5.293 4.556 0.002 0.000 0.376 18 H C -0.561 174.852 175.328 0.141 0.000 1.299 18 H CA -0.432 55.668 56.048 0.088 0.000 1.447 18 H CB 0.102 29.900 29.762 0.060 0.000 1.493 18 H HN 0.967 nan 8.280 nan 0.000 0.619 19 A N 0.476 123.445 122.820 0.248 0.000 2.588 19 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 19 A C -0.726 176.864 177.584 0.011 0.000 1.136 19 A CA -0.194 51.929 52.037 0.144 0.000 0.681 19 A CB 1.116 20.188 19.000 0.121 0.000 1.282 19 A HN 1.277 nan 8.150 nan 0.000 0.421 20 V N -3.989 115.924 119.914 -0.001 0.000 3.165 20 V HA 0.909 5.028 4.120 -0.000 0.000 0.309 20 V C 0.624 176.715 176.094 -0.005 0.000 1.267 20 V CA 0.023 62.308 62.300 -0.024 0.000 1.067 20 V CB 1.083 32.872 31.823 -0.057 0.000 1.082 20 V HN 1.972 nan 8.190 nan 0.000 0.451 21 A N -0.195 122.619 122.820 -0.010 0.000 1.997 21 A HA 0.255 4.574 4.320 -0.000 0.000 0.212 21 A C 1.151 178.730 177.584 -0.008 0.000 1.178 21 A CA 0.723 52.757 52.037 -0.005 0.000 0.698 21 A CB -0.728 18.270 19.000 -0.005 0.000 0.842 21 A HN 0.868 nan 8.150 nan 0.000 0.458 22 N N 1.501 120.192 118.700 -0.016 0.000 3.167 22 N HA 0.287 5.026 4.740 -0.000 0.000 0.318 22 N C 0.110 175.610 175.510 -0.018 0.000 1.268 22 N CA 0.507 53.547 53.050 -0.017 0.000 1.197 22 N CB -0.085 38.389 38.487 -0.022 0.000 1.464 22 N HN 0.418 nan 8.380 nan 0.000 0.555 23 G N -0.627 108.167 108.800 -0.011 0.000 2.367 23 G HA2 0.369 4.328 3.960 -0.000 0.000 0.314 23 G HA3 0.369 4.328 3.960 -0.000 0.000 0.314 23 G C -0.248 174.649 174.900 -0.006 0.000 1.130 23 G CA -0.431 44.664 45.100 -0.008 0.000 0.864 23 G HN 0.143 nan 8.290 nan 0.000 0.486 24 T N 2.320 116.871 114.554 -0.006 0.000 2.799 24 T HA 0.314 4.663 4.350 -0.000 0.000 0.286 24 T C 0.177 174.875 174.700 -0.004 0.000 0.973 24 T CA -0.510 61.587 62.100 -0.005 0.000 1.035 24 T CB 1.324 70.189 68.868 -0.005 0.000 0.932 24 T HN 0.360 nan 8.240 nan 0.000 0.469 25 K N 2.728 123.125 120.400 -0.005 0.000 2.297 25 K HA 0.489 4.808 4.320 -0.000 0.000 0.286 25 K C 0.133 176.729 176.600 -0.007 0.000 1.053 25 K CA -0.502 55.781 56.287 -0.005 0.000 0.940 25 K CB 0.866 33.362 32.500 -0.006 0.000 1.019 25 K HN 0.513 nan 8.250 nan 0.000 0.475 26 V N -0.355 119.555 119.914 -0.007 0.000 3.155 26 V HA 0.524 4.644 4.120 -0.000 0.000 0.313 26 V C -0.885 175.202 176.094 -0.011 0.000 1.162 26 V CA -1.229 61.066 62.300 -0.009 0.000 1.048 26 V CB 2.117 33.937 31.823 -0.006 0.000 1.092 26 V HN 0.568 nan 8.190 nan 0.000 0.447 27 N N 1.569 120.261 118.700 -0.014 0.000 2.362 27 N HA 0.734 5.473 4.740 -0.000 0.000 0.298 27 N C -0.228 175.273 175.510 -0.015 0.000 1.048 27 N CA -0.052 52.988 53.050 -0.017 0.000 0.858 27 N CB 1.933 40.406 38.487 -0.023 0.000 1.218 27 N HN 1.149 nan 8.380 nan 0.000 0.488 28 T N -2.386 112.160 114.554 -0.014 0.000 2.883 28 T HA 0.451 4.801 4.350 -0.000 0.000 0.284 28 T C 1.335 176.027 174.700 -0.014 0.000 1.041 28 T CA -0.794 61.299 62.100 -0.012 0.000 1.007 28 T CB 0.588 69.450 68.868 -0.010 0.000 1.220 28 T HN 0.249 nan 8.240 nan 0.000 0.552 29 L N -0.152 121.064 121.223 -0.012 0.000 2.353 29 L HA -0.001 4.339 4.340 -0.000 0.000 0.220 29 L C 2.514 179.377 176.870 -0.011 0.000 1.133 29 L CA 1.120 55.953 54.840 -0.012 0.000 0.798 29 L CB -0.613 41.440 42.059 -0.010 0.000 0.922 29 L HN 0.825 nan 8.230 nan 0.000 0.445 30 T N -2.176 112.372 114.554 -0.010 0.000 3.038 30 T HA 0.079 4.429 4.350 -0.000 0.000 0.244 30 T C 0.360 175.054 174.700 -0.009 0.000 1.016 30 T CA 0.206 62.300 62.100 -0.009 0.000 1.098 30 T CB 0.583 69.446 68.868 -0.008 0.000 0.954 30 T HN 0.162 nan 8.240 nan 0.000 0.469 31 E N 0.803 120.997 120.200 -0.010 0.000 2.308 31 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 31 E C -1.150 175.443 176.600 -0.011 0.000 0.890 31 E CA -0.697 55.697 56.400 -0.010 0.000 0.754 31 E CB 1.704 31.400 29.700 -0.008 0.000 1.207 31 E HN -0.022 nan 8.360 nan 0.000 0.426 32 R N 2.441 122.934 120.500 -0.012 0.000 2.202 32 R HA 0.459 4.799 4.340 -0.000 0.000 0.334 32 R C 0.025 176.318 176.300 -0.011 0.000 1.036 32 R CA 0.911 57.003 56.100 -0.014 0.000 0.878 32 R CB 0.496 30.787 30.300 -0.015 0.000 1.067 32 R HN 0.752 nan 8.270 nan 0.000 0.457 33 G N 4.478 113.271 108.800 -0.011 0.000 2.207 33 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.216 33 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.216 33 G C -0.130 174.766 174.900 -0.006 0.000 1.053 33 G CA -0.252 44.843 45.100 -0.009 0.000 0.764 33 G HN 0.616 nan 8.290 nan 0.000 0.495 34 I N 0.128 120.695 120.570 -0.006 0.000 2.662 34 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 34 I C 0.649 176.765 176.117 -0.003 0.000 1.046 34 I CA -0.516 60.781 61.300 -0.004 0.000 1.361 34 I CB 0.926 38.923 38.000 -0.006 0.000 1.429 34 I HN 0.265 nan 8.210 nan 0.000 0.558 35 E N 6.219 126.419 120.200 0.000 0.000 2.134 35 E HA 0.423 4.773 4.350 -0.000 0.000 0.278 35 E C -1.181 175.421 176.600 0.004 0.000 0.959 35 E CA -0.742 55.660 56.400 0.002 0.000 0.783 35 E CB 1.215 30.918 29.700 0.005 0.000 1.095 35 E HN 0.442 nan 8.360 nan 0.000 0.399 36 V N 1.489 121.405 119.914 0.003 0.000 2.975 36 V HA 0.313 4.433 4.120 -0.000 0.000 0.318 36 V C 1.183 177.283 176.094 0.009 0.000 1.077 36 V CA -0.791 61.513 62.300 0.007 0.000 1.000 36 V CB 1.383 33.209 31.823 0.005 0.000 1.066 36 V HN 0.584 nan 8.190 nan 0.000 0.452 37 V N 1.023 120.949 119.914 0.021 0.000 2.295 37 V HA -0.065 4.055 4.120 -0.000 0.000 0.246 37 V C 0.943 177.026 176.094 -0.018 0.000 1.049 37 V CA 2.594 64.896 62.300 0.003 0.000 1.024 37 V CB -0.822 31.020 31.823 0.031 0.000 0.648 37 V HN 1.076 nan 8.190 nan 0.000 0.447 38 N N -1.907 116.791 118.700 -0.002 0.000 2.331 38 N HA 0.655 5.395 4.740 -0.000 0.000 0.280 38 N C -0.937 174.573 175.510 0.001 0.000 1.155 38 N CA 0.340 53.386 53.050 -0.007 0.000 0.822 38 N CB 2.064 40.545 38.487 -0.011 0.000 1.619 38 N HN 0.281 nan 8.380 nan 0.000 0.476 39 A N 0.412 123.231 122.820 -0.001 0.000 2.483 39 A HA 0.872 5.192 4.320 -0.000 0.000 0.286 39 A C -1.129 176.456 177.584 0.002 0.000 1.207 39 A CA -0.560 51.479 52.037 0.002 0.000 0.764 39 A CB 1.528 20.528 19.000 0.001 0.000 1.341 39 A HN 0.486 nan 8.150 nan 0.000 0.428 40 T N 0.012 114.569 114.554 0.005 0.000 3.705 40 T HA 0.419 4.769 4.350 -0.000 0.000 0.342 40 T C -1.236 173.472 174.700 0.012 0.000 1.043 40 T CA -0.323 61.781 62.100 0.006 0.000 1.071 40 T CB 0.844 69.715 68.868 0.006 0.000 1.124 40 T HN 0.873 nan 8.240 nan 0.000 0.467 41 E N 2.218 122.424 120.200 0.011 0.000 2.502 41 E HA 0.164 4.514 4.350 -0.000 0.000 0.261 41 E C 1.304 177.923 176.600 0.031 0.000 0.974 41 E CA 0.990 57.400 56.400 0.017 0.000 0.936 41 E CB 0.822 30.528 29.700 0.011 0.000 0.926 41 E HN 0.717 nan 8.360 nan 0.000 0.459 42 T N 0.162 114.751 114.554 0.058 0.000 2.985 42 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 42 T C 0.250 175.041 174.700 0.153 0.000 1.021 42 T CA -0.086 62.077 62.100 0.105 0.000 0.957 42 T CB 0.179 69.154 68.868 0.179 0.000 1.047 42 T HN 0.129 nan 8.240 nan 0.000 0.511 43 V N 2.218 122.196 119.914 0.107 0.000 2.427 43 V HA 0.591 4.711 4.120 -0.000 0.000 0.286 43 V C -0.185 175.936 176.094 0.044 0.000 1.034 43 V CA -1.052 61.305 62.300 0.095 0.000 0.893 43 V CB 1.359 33.197 31.823 0.025 0.000 0.982 43 V HN 0.302 nan 8.190 nan 0.000 0.452 44 E N 3.030 123.254 120.200 0.040 0.000 2.229 44 E HA 0.382 4.732 4.350 -0.000 0.000 0.283 44 E C 0.757 177.366 176.600 0.016 0.000 1.030 44 E CA 0.124 56.536 56.400 0.020 0.000 0.836 44 E CB 1.347 31.055 29.700 0.013 0.000 1.068 44 E HN 0.846 nan 8.360 nan 0.000 0.401 45 T N -0.442 114.120 114.554 0.013 0.000 3.043 45 T HA 0.163 4.513 4.350 -0.000 0.000 0.272 45 T C 0.236 174.949 174.700 0.020 0.000 0.990 45 T CA -0.358 61.750 62.100 0.014 0.000 0.897 45 T CB 0.139 69.013 68.868 0.009 0.000 1.111 45 T HN 0.295 nan 8.240 nan 0.000 0.529 46 T N 4.104 118.670 114.554 0.020 0.000 2.794 46 T HA 0.400 4.750 4.350 -0.000 0.000 0.304 46 T C -0.262 174.460 174.700 0.037 0.000 0.973 46 T CA -0.430 61.685 62.100 0.025 0.000 0.972 46 T CB 0.336 69.215 68.868 0.017 0.000 0.952 46 T HN 0.246 nan 8.240 nan 0.000 0.509 47 N N 2.988 121.720 118.700 0.053 0.000 2.518 47 N HA 0.342 5.082 4.740 -0.000 0.000 0.283 47 N C -0.629 174.924 175.510 0.071 0.000 1.119 47 N CA -0.574 52.529 53.050 0.088 0.000 0.983 47 N CB 0.553 39.116 38.487 0.126 0.000 1.139 47 N HN 0.486 nan 8.380 nan 0.000 0.465 48 I N 3.133 123.748 120.570 0.075 0.000 2.321 48 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 48 I C 0.913 177.056 176.117 0.042 0.000 0.998 48 I CA -0.656 60.674 61.300 0.049 0.000 1.227 48 I CB 1.271 39.294 38.000 0.037 0.000 1.368 48 I HN 0.327 nan 8.210 nan 0.000 0.466 49 K N 6.061 126.478 120.400 0.028 0.000 2.706 49 K HA 0.129 4.449 4.320 -0.000 0.000 0.217 49 K C -0.223 176.373 176.600 -0.008 0.000 1.019 49 K CA 0.266 56.559 56.287 0.010 0.000 1.181 49 K CB -0.429 32.078 32.500 0.013 0.000 0.940 49 K HN 0.529 nan 8.250 nan 0.000 0.491 50 K N 0.635 121.034 120.400 -0.001 0.000 2.435 50 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 50 K C -0.475 176.136 176.600 0.018 0.000 0.954 50 K CA -0.886 55.402 56.287 0.002 0.000 0.820 50 K CB 1.965 34.474 32.500 0.014 0.000 1.292 50 K HN -0.165 nan 8.250 nan 0.000 0.436 51 I N 1.831 122.408 120.570 0.012 0.000 2.352 51 I HA 0.102 4.272 4.170 -0.000 0.000 0.290 51 I C -0.024 176.143 176.117 0.082 0.000 1.036 51 I CA -0.559 60.770 61.300 0.048 0.000 1.336 51 I CB 0.490 38.455 38.000 -0.058 0.000 1.407 51 I HN 0.579 nan 8.210 nan 0.000 0.497 52 c N 5.504 124.229 118.600 0.209 0.000 2.281 52 c HA 0.308 4.877 4.570 -0.000 0.000 0.336 52 c C 1.588 175.791 174.090 0.188 0.000 1.217 52 c CA -0.363 56.073 56.329 0.179 0.000 1.730 52 c CB -0.237 42.372 42.510 0.164 0.000 2.338 52 c HN 0.892 nan 8.230 nan 0.000 0.521 53 T N -0.478 114.127 114.554 0.085 0.000 3.084 53 T HA 0.093 4.443 4.350 -0.000 0.000 0.270 53 T C 0.307 175.035 174.700 0.046 0.000 1.008 53 T CA -0.056 62.071 62.100 0.045 0.000 0.900 53 T CB 0.011 68.878 68.868 -0.002 0.000 1.084 53 T HN 0.731 nan 8.240 nan 0.000 0.538 54 Q N 0.850 120.683 119.800 0.055 0.000 2.332 54 Q HA 0.410 4.750 4.340 -0.000 0.000 0.263 54 Q C 1.350 177.377 176.000 0.046 0.000 0.979 54 Q CA 1.102 56.930 55.803 0.042 0.000 0.885 54 Q CB 0.282 29.041 28.738 0.036 0.000 1.218 54 Q HN 0.608 nan 8.270 nan 0.000 0.405 55 G N 3.148 111.969 108.800 0.034 0.000 2.245 55 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.264 55 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.264 55 G C 0.081 175.003 174.900 0.036 0.000 0.985 55 G CA 0.787 45.906 45.100 0.033 0.000 0.625 55 G HN 0.570 nan 8.290 nan 0.000 0.536 56 K N -0.786 119.638 120.400 0.040 0.000 2.502 56 K HA 0.808 5.128 4.320 -0.000 0.000 0.256 56 K C 0.276 176.889 176.600 0.020 0.000 1.053 56 K CA -0.927 55.380 56.287 0.033 0.000 1.002 56 K CB 0.797 33.320 32.500 0.040 0.000 1.384 56 K HN 0.149 nan 8.250 nan 0.000 0.537 57 R N 1.224 121.731 120.500 0.012 0.000 2.680 57 R HA 0.258 4.598 4.340 -0.000 0.000 0.278 57 R C -2.696 173.610 176.300 0.010 0.000 1.582 57 R CA -1.481 54.629 56.100 0.016 0.000 1.177 57 R CB 1.243 31.558 30.300 0.025 0.000 1.232 57 R HN 0.380 nan 8.270 nan 0.000 0.528 58 P HA 0.247 nan 4.420 nan 0.000 0.278 58 P C -0.631 176.660 177.300 -0.016 0.000 1.266 58 P CA -0.402 62.673 63.100 -0.042 0.000 0.807 58 P CB 1.288 32.948 31.700 -0.067 0.000 1.094 59 T N 0.432 114.942 114.554 -0.073 0.000 3.089 59 T HA 0.134 4.484 4.350 -0.000 0.000 0.340 59 T C -0.896 173.631 174.700 -0.287 0.000 1.008 59 T CA -0.365 61.660 62.100 -0.126 0.000 1.096 59 T CB 0.005 68.802 68.868 -0.118 0.000 1.024 59 T HN 0.372 nan 8.240 nan 0.000 0.477 60 D N 3.140 123.409 120.400 -0.219 0.000 2.343 60 D HA 0.153 4.793 4.640 -0.000 0.000 0.255 60 D C 0.866 176.900 176.300 -0.442 0.000 1.187 60 D CA -0.273 53.577 54.000 -0.251 0.000 0.875 60 D CB 1.010 41.739 40.800 -0.119 0.000 1.136 60 D HN 0.442 nan 8.370 nan 0.000 0.469 61 L N 3.632 124.534 121.223 -0.536 0.000 2.375 61 L HA 0.152 4.491 4.340 -0.000 0.000 0.215 61 L C 1.939 178.605 176.870 -0.341 0.000 1.108 61 L CA 0.420 54.800 54.840 -0.766 0.000 0.830 61 L CB -0.540 41.124 42.059 -0.657 0.000 0.959 61 L HN 0.718 nan 8.230 nan 0.000 0.457 62 G N 0.599 109.289 108.800 -0.183 0.000 2.651 62 G HA2 -0.465 3.495 3.960 -0.000 0.000 0.315 62 G HA3 -0.465 3.495 3.960 -0.000 0.000 0.315 62 G C 0.642 175.508 174.900 -0.056 0.000 1.258 62 G CA 0.824 45.883 45.100 -0.068 0.000 1.002 62 G HN 0.339 nan 8.290 nan 0.000 0.551 63 Q N -0.633 119.164 119.800 -0.005 0.000 2.437 63 Q HA 0.102 4.442 4.340 -0.000 0.000 0.210 63 Q C 1.644 177.640 176.000 -0.006 0.000 0.972 63 Q CA 0.783 56.583 55.803 -0.004 0.000 0.903 63 Q CB -0.075 28.671 28.738 0.012 0.000 0.967 63 Q HN 0.605 nan 8.270 nan 0.000 0.486 64 c N 1.446 120.043 118.600 -0.005 0.000 2.349 64 c HA 0.582 5.152 4.570 -0.000 0.000 0.348 64 c C 1.048 175.066 174.090 -0.120 0.000 1.223 64 c CA -1.030 55.287 56.329 -0.020 0.000 1.746 64 c CB -0.857 41.702 42.510 0.082 0.000 2.360 64 c HN 0.465 nan 8.230 nan 0.000 0.533 65 G N 5.174 113.918 108.800 -0.094 0.000 2.491 65 G HA2 0.321 4.281 3.960 -0.000 0.000 0.242 65 G HA3 0.321 4.281 3.960 -0.000 0.000 0.242 65 G C 0.596 175.387 174.900 -0.182 0.000 1.266 65 G CA -0.375 44.646 45.100 -0.130 0.000 0.844 65 G HN 0.940 nan 8.290 nan 0.000 0.571 66 L N 2.216 123.308 121.223 -0.219 0.000 1.963 66 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 66 L C 2.682 179.402 176.870 -0.250 0.000 1.076 66 L CA 1.784 56.475 54.840 -0.248 0.000 0.772 66 L CB -0.707 41.209 42.059 -0.238 0.000 0.892 66 L HN 0.588 nan 8.230 nan 0.000 0.435 67 L N -0.567 120.454 121.223 -0.336 0.000 2.549 67 L HA -0.076 4.264 4.340 -0.000 0.000 0.230 67 L C 2.399 179.067 176.870 -0.336 0.000 1.162 67 L CA 0.660 55.203 54.840 -0.495 0.000 0.834 67 L CB -1.424 40.047 42.059 -0.981 0.000 0.947 67 L HN 0.495 nan 8.230 nan 0.000 0.452 68 G N 0.337 109.024 108.800 -0.188 0.000 2.448 68 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 68 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 68 G C 1.676 176.550 174.900 -0.043 0.000 1.127 68 G CA 1.135 46.192 45.100 -0.071 0.000 0.766 68 G HN 0.476 nan 8.290 nan 0.000 0.552 69 T N -0.761 113.763 114.554 -0.050 0.000 3.077 69 T HA 0.118 4.468 4.350 -0.000 0.000 0.269 69 T C 2.136 176.855 174.700 0.033 0.000 1.146 69 T CA 0.690 62.815 62.100 0.042 0.000 1.091 69 T CB -0.109 68.837 68.868 0.130 0.000 0.892 69 T HN 0.242 nan 8.240 nan 0.000 0.533 70 L N 0.005 121.196 121.223 -0.053 0.000 2.357 70 L HA 0.376 4.716 4.340 -0.000 0.000 0.211 70 L C 2.476 179.281 176.870 -0.109 0.000 1.075 70 L CA 0.554 55.351 54.840 -0.073 0.000 0.830 70 L CB -0.152 41.835 42.059 -0.120 0.000 0.996 70 L HN 0.354 nan 8.230 nan 0.000 0.467 71 I N -4.099 116.376 120.570 -0.158 0.000 3.883 71 I HA 0.447 4.617 4.170 -0.000 0.000 0.305 71 I C 1.046 177.150 176.117 -0.022 0.000 1.247 71 I CA 0.487 61.633 61.300 -0.257 0.000 1.350 71 I CB 0.286 37.823 38.000 -0.772 0.000 1.194 71 I HN 0.143 nan 8.210 nan 0.000 0.441 72 G N 3.697 112.530 108.800 0.055 0.000 2.452 72 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.275 72 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.275 72 G C -2.430 172.533 174.900 0.106 0.000 1.131 72 G CA -0.230 44.923 45.100 0.088 0.000 1.031 72 G HN 0.370 nan 8.290 nan 0.000 0.511 73 P HA 0.211 nan 4.420 nan 0.000 0.272 73 P C -1.755 175.526 177.300 -0.031 0.000 1.240 73 P CA -1.392 61.683 63.100 -0.041 0.000 0.791 73 P CB 0.852 32.584 31.700 0.053 0.000 0.978 74 P HA -0.197 nan 4.420 nan 0.000 0.217 74 P C 1.427 178.719 177.300 -0.013 0.000 1.148 74 P CA 1.811 64.891 63.100 -0.034 0.000 0.828 74 P CB -0.228 31.450 31.700 -0.037 0.000 0.783 75 Q N -1.612 118.188 119.800 0.001 0.000 2.226 75 Q HA -0.094 4.245 4.340 -0.000 0.000 0.204 75 Q C 1.310 177.341 176.000 0.053 0.000 0.975 75 Q CA 1.168 56.984 55.803 0.022 0.000 0.866 75 Q CB -1.242 27.512 28.738 0.026 0.000 0.915 75 Q HN 0.252 nan 8.270 nan 0.000 0.440 76 c N 0.989 119.622 118.600 0.055 0.000 2.563 76 c HA 0.213 4.783 4.570 -0.000 0.000 0.307 76 c C 0.912 175.032 174.090 0.050 0.000 1.371 76 c CA -0.748 55.646 56.329 0.107 0.000 1.772 76 c CB -0.745 41.817 42.510 0.087 0.000 2.283 76 c HN 0.388 nan 8.230 nan 0.000 0.570 77 D N 1.747 122.132 120.400 -0.024 0.000 2.144 77 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 77 D C 2.012 178.243 176.300 -0.116 0.000 0.978 77 D CA 1.311 55.280 54.000 -0.052 0.000 0.833 77 D CB 0.045 40.813 40.800 -0.054 0.000 0.961 77 D HN 0.634 nan 8.370 nan 0.000 0.470 78 Q N -1.088 118.537 119.800 -0.292 0.000 2.403 78 Q HA 0.141 4.480 4.340 -0.000 0.000 0.203 78 Q C 0.614 176.305 176.000 -0.515 0.000 0.932 78 Q CA 0.388 55.930 55.803 -0.435 0.000 0.945 78 Q CB -0.259 28.138 28.738 -0.568 0.000 1.045 78 Q HN 0.253 nan 8.270 nan 0.000 0.511 79 F N -0.240 119.691 119.950 -0.030 0.000 2.668 79 F HA 0.326 4.853 4.527 -0.000 0.000 0.301 79 F C 1.057 176.910 175.800 0.089 0.000 1.106 79 F CA -0.443 57.526 58.000 -0.053 0.000 1.289 79 F CB 0.418 39.269 39.000 -0.249 0.000 1.006 79 F HN -0.007 nan 8.300 nan 0.000 0.535 80 L N 0.109 121.450 121.223 0.197 0.000 2.083 80 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 80 L C 0.143 177.148 176.870 0.225 0.000 1.083 80 L CA 1.595 56.541 54.840 0.177 0.000 0.752 80 L CB -0.259 41.856 42.059 0.094 0.000 0.899 80 L HN 0.154 nan 8.230 nan 0.000 0.433 81 E N -0.215 120.123 120.200 0.230 0.000 2.241 81 E HA 0.474 4.823 4.350 -0.000 0.000 0.263 81 E C -1.234 175.545 176.600 0.297 0.000 0.882 81 E CA -0.457 56.062 56.400 0.197 0.000 0.769 81 E CB 1.697 31.458 29.700 0.103 0.000 1.185 81 E HN 0.071 nan 8.360 nan 0.000 0.415 82 F N -0.828 119.174 119.950 0.087 0.000 2.613 82 F HA 0.729 5.256 4.527 -0.000 0.000 0.310 82 F C -0.739 175.095 175.800 0.058 0.000 1.085 82 F CA -1.060 56.995 58.000 0.092 0.000 0.945 82 F CB 1.962 41.053 39.000 0.152 0.000 1.298 82 F HN 0.238 nan 8.300 nan 0.000 0.455 83 S N 1.896 117.647 115.700 0.085 0.000 2.478 83 S HA 0.759 5.229 4.470 -0.000 0.000 0.312 83 S C -1.119 173.530 174.600 0.081 0.000 1.094 83 S CA -0.296 57.894 58.200 -0.018 0.000 1.081 83 S CB 1.196 64.401 63.200 0.008 0.000 1.007 83 S HN 0.910 nan 8.310 nan 0.000 0.475 84 S N 1.944 117.661 115.700 0.028 0.000 2.543 84 S HA 0.381 4.851 4.470 -0.000 0.000 0.274 84 S C -1.284 173.325 174.600 0.015 0.000 1.149 84 S CA -0.641 57.608 58.200 0.080 0.000 0.866 84 S CB 1.193 64.534 63.200 0.235 0.000 1.111 84 S HN 0.839 nan 8.310 nan 0.000 0.457 85 D N 2.421 122.824 120.400 0.005 0.000 2.469 85 D HA 0.252 4.892 4.640 -0.000 0.000 0.215 85 D C -0.127 176.151 176.300 -0.038 0.000 1.154 85 D CA -0.001 53.991 54.000 -0.013 0.000 0.832 85 D CB 0.297 41.096 40.800 -0.002 0.000 1.008 85 D HN 0.226 nan 8.370 nan 0.000 0.506 86 L N 1.289 122.477 121.223 -0.059 0.000 2.595 86 L HA 0.396 4.736 4.340 -0.000 0.000 0.259 86 L C -1.439 175.343 176.870 -0.146 0.000 1.033 86 L CA -0.424 54.329 54.840 -0.145 0.000 0.901 86 L CB 1.350 43.278 42.059 -0.218 0.000 1.151 86 L HN -0.073 nan 8.230 nan 0.000 0.453 87 I N 4.777 125.268 120.570 -0.131 0.000 2.352 87 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 87 I C -0.417 175.571 176.117 -0.214 0.000 1.036 87 I CA -0.207 61.003 61.300 -0.150 0.000 1.336 87 I CB 0.980 38.926 38.000 -0.090 0.000 1.407 87 I HN 0.409 nan 8.210 nan 0.000 0.497 88 I N 6.779 127.198 120.570 -0.251 0.000 2.328 88 I HA 0.224 4.393 4.170 -0.000 0.000 0.287 88 I C 0.288 176.256 176.117 -0.247 0.000 1.012 88 I CA -0.200 60.956 61.300 -0.239 0.000 1.195 88 I CB 0.819 38.685 38.000 -0.223 0.000 1.350 88 I HN 0.523 nan 8.210 nan 0.000 0.464 89 E N 5.722 125.797 120.200 -0.208 0.000 2.373 89 E HA 0.465 4.815 4.350 -0.000 0.000 0.263 89 E C -0.344 176.162 176.600 -0.156 0.000 1.073 89 E CA -0.698 55.587 56.400 -0.192 0.000 0.894 89 E CB 0.934 30.537 29.700 -0.162 0.000 1.008 89 E HN 0.301 nan 8.360 nan 0.000 0.420 90 R N 1.401 121.816 120.500 -0.142 0.000 2.750 90 R HA 0.213 4.552 4.340 -0.000 0.000 0.281 90 R C 0.697 176.946 176.300 -0.085 0.000 0.972 90 R CA -0.636 55.400 56.100 -0.107 0.000 0.912 90 R CB 1.178 31.417 30.300 -0.102 0.000 1.187 90 R HN 0.579 nan 8.270 nan 0.000 0.464 91 R N 1.772 122.233 120.500 -0.066 0.000 2.133 91 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 91 R C 1.317 177.589 176.300 -0.046 0.000 1.151 91 R CA 2.344 58.413 56.100 -0.051 0.000 0.971 91 R CB 0.176 30.452 30.300 -0.040 0.000 0.866 91 R HN 0.656 nan 8.270 nan 0.000 0.447 92 E N 0.046 120.218 120.200 -0.046 0.000 2.427 92 E HA -0.019 4.330 4.350 -0.000 0.000 0.196 92 E C 0.494 177.070 176.600 -0.040 0.000 1.028 92 E CA 0.633 57.011 56.400 -0.037 0.000 0.864 92 E CB -0.148 29.534 29.700 -0.030 0.000 0.813 92 E HN 0.380 nan 8.360 nan 0.000 0.514 93 G N 0.924 109.689 108.800 -0.059 0.000 2.380 93 G HA2 0.204 4.163 3.960 -0.000 0.000 0.242 93 G HA3 0.204 4.163 3.960 -0.000 0.000 0.242 93 G C -0.609 174.260 174.900 -0.050 0.000 1.298 93 G CA 0.089 45.149 45.100 -0.067 0.000 0.878 93 G HN 0.073 nan 8.290 nan 0.000 0.542 94 T N 1.657 116.191 114.554 -0.033 0.000 2.861 94 T HA 0.298 4.648 4.350 -0.000 0.000 0.287 94 T C 0.394 175.094 174.700 -0.001 0.000 1.003 94 T CA -0.615 61.479 62.100 -0.010 0.000 0.977 94 T CB 2.095 70.969 68.868 0.010 0.000 0.996 94 T HN 0.514 nan 8.240 nan 0.000 0.448 95 D N 1.094 121.502 120.400 0.014 0.000 2.305 95 D HA 0.095 4.734 4.640 -0.000 0.000 0.206 95 D C 0.775 177.160 176.300 0.142 0.000 0.974 95 D CA 0.801 54.818 54.000 0.027 0.000 0.871 95 D CB 0.443 41.238 40.800 -0.008 0.000 0.947 95 D HN 0.524 nan 8.370 nan 0.000 0.516 96 I N -2.129 118.546 120.570 0.174 0.000 3.002 96 I HA 0.301 4.471 4.170 -0.000 0.000 0.310 96 I C 0.938 177.180 176.117 0.208 0.000 1.087 96 I CA -1.056 60.423 61.300 0.298 0.000 1.017 96 I CB 1.735 39.918 38.000 0.305 0.000 1.226 96 I HN -0.155 nan 8.210 nan 0.000 0.443 97 c N 0.264 118.990 118.600 0.209 0.000 2.478 97 c HA 0.392 4.961 4.570 -0.000 0.000 0.397 97 c C 0.654 174.826 174.090 0.136 0.000 1.360 97 c CA -0.133 56.228 56.329 0.054 0.000 2.191 97 c CB -0.861 41.567 42.510 -0.137 0.000 2.654 97 c HN 0.745 nan 8.230 nan 0.000 0.548 98 Y N 3.434 123.790 120.300 0.093 0.000 2.323 98 Y HA 0.569 5.118 4.550 -0.000 0.000 0.331 98 Y C -2.468 173.524 175.900 0.154 0.000 1.092 98 Y CA -2.312 55.873 58.100 0.141 0.000 1.150 98 Y CB 0.571 39.152 38.460 0.201 0.000 1.200 98 Y HN 0.086 nan 8.280 nan 0.000 0.472 99 P HA 0.187 nan 4.420 nan 0.000 0.260 99 P C -0.537 176.798 177.300 0.059 0.000 1.172 99 P CA 0.965 64.022 63.100 -0.072 0.000 0.760 99 P CB 0.248 31.815 31.700 -0.222 0.000 0.773 100 G N 1.668 110.496 108.800 0.047 0.000 2.340 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.300 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.300 100 G C -1.872 173.032 174.900 0.007 0.000 1.488 100 G CA -0.900 44.193 45.100 -0.011 0.000 0.878 100 G HN 0.710 nan 8.290 nan 0.000 0.618 101 R N -0.530 119.930 120.500 -0.068 0.000 2.774 101 R HA 0.763 5.103 4.340 -0.000 0.000 0.272 101 R C -1.590 174.675 176.300 -0.060 0.000 1.000 101 R CA -0.874 55.239 56.100 0.022 0.000 0.906 101 R CB 1.362 31.678 30.300 0.027 0.000 1.227 101 R HN 0.324 nan 8.270 nan 0.000 0.468 102 F N 0.726 120.664 119.950 -0.020 0.000 2.382 102 F HA 0.291 4.818 4.527 -0.000 0.000 0.331 102 F C 0.664 176.466 175.800 0.004 0.000 1.121 102 F CA 0.313 58.301 58.000 -0.020 0.000 1.183 102 F CB 1.650 40.642 39.000 -0.012 0.000 1.207 102 F HN 0.417 nan 8.300 nan 0.000 0.555 103 T N 1.462 116.142 114.554 0.209 0.000 2.882 103 T HA 0.193 4.542 4.350 -0.000 0.000 0.287 103 T C -0.317 174.627 174.700 0.407 0.000 0.992 103 T CA -0.868 61.371 62.100 0.232 0.000 1.076 103 T CB 0.193 69.187 68.868 0.209 0.000 0.961 103 T HN 0.623 nan 8.240 nan 0.000 0.490 104 N N 1.271 120.146 118.700 0.293 0.000 2.686 104 N HA -0.234 4.506 4.740 -0.000 0.000 0.261 104 N C 1.175 176.899 175.510 0.357 0.000 1.001 104 N CA 0.738 53.978 53.050 0.316 0.000 0.764 104 N CB -0.748 37.941 38.487 0.338 0.000 0.898 104 N HN 0.892 nan 8.380 nan 0.000 0.544 105 E N -0.186 120.145 120.200 0.219 0.000 2.077 105 E HA -0.292 4.058 4.350 -0.000 0.000 0.193 105 E C 1.548 178.134 176.600 -0.023 0.000 0.989 105 E CA 1.211 57.655 56.400 0.073 0.000 0.800 105 E CB -0.087 29.643 29.700 0.050 0.000 0.746 105 E HN 0.492 nan 8.360 nan 0.000 0.452 106 E N 1.275 121.489 120.200 0.023 0.000 2.072 106 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 106 E C 2.110 178.711 176.600 0.001 0.000 0.985 106 E CA 1.503 57.899 56.400 -0.007 0.000 0.801 106 E CB -0.328 29.379 29.700 0.012 0.000 0.750 106 E HN 0.220 nan 8.360 nan 0.000 0.452 107 S N 0.079 115.828 115.700 0.083 0.000 2.365 107 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 107 S C 1.744 176.357 174.600 0.022 0.000 1.039 107 S CA 1.217 59.494 58.200 0.128 0.000 1.033 107 S CB -0.443 62.936 63.200 0.298 0.000 0.887 107 S HN 0.271 nan 8.310 nan 0.000 0.447 108 L N 1.875 123.037 121.223 -0.102 0.000 2.017 108 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 108 L C 2.319 178.969 176.870 -0.367 0.000 1.073 108 L CA 1.665 56.203 54.840 -0.504 0.000 0.745 108 L CB -0.525 41.013 42.059 -0.868 0.000 0.894 108 L HN 0.137 nan 8.230 nan 0.000 0.432 109 R N -0.886 119.445 120.500 -0.281 0.000 2.103 109 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 109 R C 2.250 178.437 176.300 -0.189 0.000 1.142 109 R CA 2.125 58.082 56.100 -0.238 0.000 0.960 109 R CB -0.394 29.794 30.300 -0.186 0.000 0.858 109 R HN 0.579 nan 8.270 nan 0.000 0.439 110 Q N 0.088 119.807 119.800 -0.136 0.000 2.119 110 Q HA -0.126 4.213 4.340 -0.000 0.000 0.201 110 Q C 2.222 178.144 176.000 -0.129 0.000 0.972 110 Q CA 1.429 57.170 55.803 -0.103 0.000 0.847 110 Q CB -0.100 28.610 28.738 -0.047 0.000 0.903 110 Q HN 0.506 nan 8.270 nan 0.000 0.433 111 I N -2.500 117.978 120.570 -0.153 0.000 2.716 111 I HA -0.113 4.056 4.170 -0.000 0.000 0.259 111 I C 1.755 177.639 176.117 -0.388 0.000 1.172 111 I CA 0.846 62.035 61.300 -0.185 0.000 1.478 111 I CB -0.028 37.937 38.000 -0.059 0.000 1.104 111 I HN 0.068 nan 8.210 nan 0.000 0.439 112 L N 0.747 121.747 121.223 -0.372 0.000 2.141 112 L HA -0.039 4.300 4.340 -0.000 0.000 0.209 112 L C 2.801 179.476 176.870 -0.324 0.000 1.094 112 L CA 1.155 55.742 54.840 -0.422 0.000 0.763 112 L CB -0.479 41.407 42.059 -0.288 0.000 0.908 112 L HN 0.252 nan 8.230 nan 0.000 0.437 113 R N 0.390 120.749 120.500 -0.235 0.000 2.148 113 R HA -0.128 4.212 4.340 -0.000 0.000 0.227 113 R C 1.773 177.974 176.300 -0.164 0.000 1.103 113 R CA 1.072 57.071 56.100 -0.168 0.000 0.983 113 R CB -0.105 30.114 30.300 -0.134 0.000 0.874 113 R HN 0.480 nan 8.270 nan 0.000 0.451 114 R N 0.128 120.505 120.500 -0.204 0.000 2.468 114 R HA 0.147 4.486 4.340 -0.000 0.000 0.280 114 R C 1.418 177.579 176.300 -0.233 0.000 0.963 114 R CA 0.518 56.517 56.100 -0.168 0.000 1.083 114 R CB 0.252 30.484 30.300 -0.114 0.000 1.200 114 R HN -0.017 nan 8.270 nan 0.000 0.541 115 S N 0.382 115.844 115.700 -0.398 0.000 2.402 115 S HA 0.022 4.492 4.470 -0.000 0.000 0.229 115 S C 1.720 176.173 174.600 -0.244 0.000 1.021 115 S CA 0.716 58.581 58.200 -0.559 0.000 0.974 115 S CB -0.312 62.312 63.200 -0.960 0.000 0.800 115 S HN 0.644 nan 8.310 nan 0.000 0.484 116 G N 0.429 109.114 108.800 -0.192 0.000 2.157 116 G HA2 0.292 4.252 3.960 -0.000 0.000 0.248 116 G HA3 0.292 4.252 3.960 -0.000 0.000 0.248 116 G C 0.938 175.710 174.900 -0.214 0.000 0.979 116 G CA 0.142 45.164 45.100 -0.131 0.000 0.650 116 G HN 1.945 nan 8.290 nan 0.000 0.529 117 G N -1.016 107.563 108.800 -0.370 0.000 2.661 117 G HA2 0.339 4.299 3.960 -0.000 0.000 0.685 117 G HA3 0.339 4.299 3.960 -0.000 0.000 0.685 117 G C -0.160 174.376 174.900 -0.606 0.000 1.298 117 G CA -0.116 44.437 45.100 -0.912 0.000 0.855 117 G HN 1.871 nan 8.290 nan 0.000 0.560 118 I N -1.773 118.336 120.570 -0.768 0.000 2.693 118 I HA 0.925 5.095 4.170 -0.000 0.000 0.303 118 I C 0.582 176.637 176.117 -0.104 0.000 1.025 118 I CA -0.836 60.349 61.300 -0.190 0.000 1.086 118 I CB 2.255 40.248 38.000 -0.011 0.000 1.268 118 I HN 1.199 nan 8.210 nan 0.000 0.440 119 G N 3.009 111.834 108.800 0.041 0.000 2.495 119 G HA2 0.539 4.499 3.960 -0.000 0.000 0.318 119 G HA3 0.539 4.499 3.960 -0.000 0.000 0.318 119 G C -1.089 173.892 174.900 0.136 0.000 1.257 119 G CA -0.720 44.424 45.100 0.074 0.000 0.962 119 G HN 0.488 nan 8.290 nan 0.000 0.483 120 K N 1.239 121.708 120.400 0.115 0.000 2.221 120 K HA 0.479 4.799 4.320 -0.000 0.000 0.258 120 K C -0.744 175.938 176.600 0.138 0.000 0.944 120 K CA -0.520 55.839 56.287 0.121 0.000 0.823 120 K CB 2.739 35.286 32.500 0.079 0.000 1.113 120 K HN 0.620 nan 8.250 nan 0.000 0.431 121 E N 0.889 121.195 120.200 0.178 0.000 2.314 121 E HA 0.158 4.508 4.350 -0.000 0.000 0.272 121 E C -1.048 175.605 176.600 0.088 0.000 0.884 121 E CA -0.386 56.108 56.400 0.157 0.000 0.753 121 E CB 2.463 32.306 29.700 0.239 0.000 1.213 121 E HN 0.526 nan 8.360 nan 0.000 0.432 122 S N 2.394 118.125 115.700 0.052 0.000 2.584 122 S HA 0.108 4.578 4.470 -0.000 0.000 0.270 122 S C 0.931 175.490 174.600 -0.068 0.000 1.346 122 S CA 0.168 58.364 58.200 -0.007 0.000 1.018 122 S CB 0.433 63.643 63.200 0.017 0.000 0.899 122 S HN 0.583 nan 8.310 nan 0.000 0.542 123 M N 2.667 122.120 119.600 -0.245 0.000 2.333 123 M HA 0.243 4.723 4.480 -0.000 0.000 0.257 123 M C 1.250 177.327 176.300 -0.371 0.000 1.078 123 M CA 0.447 55.412 55.300 -0.559 0.000 1.005 123 M CB 0.212 32.154 32.600 -1.095 0.000 1.444 123 M HN 0.985 nan 8.290 nan 0.000 0.496 124 G N 1.711 110.426 108.800 -0.143 0.000 2.225 124 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 124 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 124 G C -0.258 174.695 174.900 0.089 0.000 1.060 124 G CA -0.292 44.808 45.100 0.001 0.000 0.833 124 G HN 0.505 nan 8.290 nan 0.000 0.498 125 F N 1.696 121.634 119.950 -0.019 0.000 2.404 125 F HA 0.471 4.998 4.527 -0.000 0.000 0.358 125 F C 1.123 176.692 175.800 -0.384 0.000 1.120 125 F CA -0.150 57.734 58.000 -0.194 0.000 1.144 125 F CB 1.485 40.413 39.000 -0.119 0.000 1.133 125 F HN 0.210 nan 8.300 nan 0.000 0.495 126 T N 0.887 115.288 114.554 -0.256 0.000 2.824 126 T HA 0.564 4.913 4.350 -0.000 0.000 0.282 126 T C -1.095 173.349 174.700 -0.427 0.000 0.993 126 T CA -0.706 61.237 62.100 -0.261 0.000 0.967 126 T CB 1.146 69.987 68.868 -0.045 0.000 0.960 126 T HN 0.328 nan 8.240 nan 0.000 0.441 127 Y N 1.083 121.449 120.300 0.110 0.000 2.485 127 Y HA 0.703 5.252 4.550 -0.000 0.000 0.345 127 Y C 0.488 176.414 175.900 0.044 0.000 0.998 127 Y CA -0.905 57.241 58.100 0.077 0.000 1.059 127 Y CB 2.528 41.049 38.460 0.103 0.000 1.234 127 Y HN 1.007 nan 8.280 nan 0.000 0.461 128 S N -0.565 115.233 115.700 0.163 0.000 2.556 128 S HA 0.683 5.153 4.470 -0.000 0.000 0.271 128 S C 0.238 174.849 174.600 0.019 0.000 1.135 128 S CA -0.540 57.708 58.200 0.078 0.000 0.858 128 S CB 1.572 64.801 63.200 0.048 0.000 1.114 128 S HN 1.581 nan 8.310 nan 0.000 0.468 129 G N 0.650 109.445 108.800 -0.009 0.000 2.175 129 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.244 129 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.244 129 G C -0.116 174.725 174.900 -0.098 0.000 0.982 129 G CA 0.261 45.327 45.100 -0.057 0.000 0.641 129 G HN 1.762 nan 8.290 nan 0.000 0.527 130 I N -3.546 116.985 120.570 -0.065 0.000 3.095 130 I HA 0.852 5.022 4.170 -0.000 0.000 0.310 130 I C -0.112 176.008 176.117 0.006 0.000 1.196 130 I CA -1.912 59.346 61.300 -0.070 0.000 0.985 130 I CB 1.430 39.331 38.000 -0.164 0.000 1.250 130 I HN -0.048 nan 8.210 nan 0.000 0.446 131 R N 0.700 121.212 120.500 0.021 0.000 2.500 131 R HA 0.564 4.903 4.340 -0.000 0.000 0.275 131 R C 0.085 176.385 176.300 -0.001 0.000 1.051 131 R CA -0.274 55.825 56.100 -0.002 0.000 1.088 131 R CB 1.401 31.672 30.300 -0.049 0.000 1.063 131 R HN 0.774 nan 8.270 nan 0.000 0.511 132 T N 0.098 114.640 114.554 -0.021 0.000 2.958 132 T HA 0.010 4.360 4.350 -0.000 0.000 0.256 132 T C 0.242 174.914 174.700 -0.046 0.000 0.983 132 T CA -0.103 61.989 62.100 -0.014 0.000 0.924 132 T CB 0.181 69.095 68.868 0.078 0.000 1.136 132 T HN 0.644 nan 8.240 nan 0.000 0.506 133 N N 1.262 119.905 118.700 -0.095 0.000 2.453 133 N HA 0.213 4.952 4.740 -0.000 0.000 0.270 133 N C 0.517 175.875 175.510 -0.253 0.000 1.195 133 N CA -0.417 52.563 53.050 -0.116 0.000 0.902 133 N CB -0.131 38.312 38.487 -0.073 0.000 1.186 133 N HN 0.170 nan 8.380 nan 0.000 0.510 134 G N -0.015 108.526 108.800 -0.432 0.000 2.367 134 G HA2 0.454 4.414 3.960 -0.000 0.000 0.282 134 G HA3 0.454 4.414 3.960 -0.000 0.000 0.282 134 G C 0.008 174.506 174.900 -0.670 0.000 1.140 134 G CA -0.064 44.536 45.100 -0.833 0.000 1.088 134 G HN 0.563 nan 8.290 nan 0.000 0.431 135 A N 2.567 125.131 122.820 -0.426 0.000 2.261 135 A HA 0.949 5.269 4.320 -0.000 0.000 0.323 135 A C 0.333 177.882 177.584 -0.058 0.000 1.107 135 A CA -0.342 51.622 52.037 -0.123 0.000 0.883 135 A CB 1.931 20.906 19.000 -0.042 0.000 1.251 135 A HN 1.039 nan 8.150 nan 0.000 0.502 136 T N -1.627 113.018 114.554 0.152 0.000 2.883 136 T HA 0.436 4.786 4.350 -0.000 0.000 0.301 136 T C 0.527 175.328 174.700 0.169 0.000 1.158 136 T CA 0.177 62.410 62.100 0.221 0.000 1.007 136 T CB 1.350 70.500 68.868 0.469 0.000 1.186 136 T HN 0.465 nan 8.240 nan 0.000 0.499 137 S N 1.498 117.288 115.700 0.150 0.000 2.561 137 S HA 0.160 4.630 4.470 -0.000 0.000 0.225 137 S C 2.121 176.781 174.600 0.100 0.000 0.977 137 S CA 0.581 58.840 58.200 0.098 0.000 0.926 137 S CB -0.245 62.998 63.200 0.070 0.000 0.769 137 S HN 0.811 nan 8.310 nan 0.000 0.533 138 A N 0.305 123.221 122.820 0.160 0.000 2.066 138 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 138 A C 0.925 178.549 177.584 0.066 0.000 1.157 138 A CA 0.412 52.523 52.037 0.123 0.000 0.670 138 A CB -0.406 18.706 19.000 0.188 0.000 0.804 138 A HN 0.558 nan 8.150 nan 0.000 0.453 139 c N 0.969 119.602 118.600 0.054 0.000 2.316 139 c HA 0.611 5.181 4.570 -0.000 0.000 0.324 139 c C 0.213 174.303 174.090 0.001 0.000 1.226 139 c CA -0.604 55.706 56.329 -0.033 0.000 1.450 139 c CB -0.001 42.413 42.510 -0.160 0.000 2.123 139 c HN 0.489 nan 8.230 nan 0.000 0.454 140 T N 0.305 114.856 114.554 -0.005 0.000 2.807 140 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 140 T C 0.268 174.965 174.700 -0.005 0.000 0.993 140 T CA -0.574 61.529 62.100 0.004 0.000 0.970 140 T CB 2.245 71.118 68.868 0.007 0.000 0.950 140 T HN 0.676 nan 8.240 nan 0.000 0.441 141 R N 1.602 122.103 120.500 0.001 0.000 2.125 141 R HA 0.414 4.754 4.340 -0.000 0.000 0.195 141 R C 0.444 176.744 176.300 -0.000 0.000 1.138 141 R CA 0.180 56.279 56.100 -0.002 0.000 1.123 141 R CB 0.556 30.858 30.300 0.003 0.000 1.049 141 R HN 0.686 nan 8.270 nan 0.000 0.503 145 S N -0.054 115.656 115.700 0.017 0.000 2.575 145 S HA 0.484 4.954 4.470 -0.000 0.000 0.295 145 S C 0.349 174.971 174.600 0.037 0.000 1.267 145 S CA 1.005 59.221 58.200 0.028 0.000 1.074 145 S CB 0.708 63.914 63.200 0.010 0.000 0.829 145 S HN 0.964 nan 8.310 nan 0.000 0.497 146 S N 1.396 117.137 115.700 0.068 0.000 2.790 146 S HA 0.872 5.342 4.470 -0.000 0.000 0.292 146 S C -1.623 173.098 174.600 0.202 0.000 1.197 146 S CA -0.587 57.669 58.200 0.094 0.000 0.851 146 S CB 0.824 64.052 63.200 0.048 0.000 1.217 146 S HN 0.516 nan 8.310 nan 0.000 0.526 147 F N -0.178 119.753 119.950 -0.031 0.000 3.049 147 F HA 0.605 5.132 4.527 -0.000 0.000 0.329 147 F C -1.751 173.980 175.800 -0.115 0.000 1.208 147 F CA -1.237 56.735 58.000 -0.046 0.000 0.956 147 F CB 0.533 39.593 39.000 0.100 0.000 1.469 147 F HN 0.664 nan 8.300 nan 0.000 0.516 148 Y N 1.863 121.766 120.300 -0.661 0.000 2.436 148 Y HA 0.400 4.950 4.550 -0.000 0.000 0.336 148 Y C 1.188 177.034 175.900 -0.089 0.000 1.049 148 Y CA 0.398 58.258 58.100 -0.399 0.000 1.294 148 Y CB 0.894 39.001 38.460 -0.588 0.000 1.179 148 Y HN 0.608 nan 8.280 nan 0.000 0.520 149 A N 2.586 125.458 122.820 0.086 0.000 2.019 149 A HA -0.117 4.202 4.320 -0.000 0.000 0.219 149 A C 1.524 179.169 177.584 0.101 0.000 1.164 149 A CA 1.262 53.354 52.037 0.092 0.000 0.644 149 A CB -0.118 18.916 19.000 0.057 0.000 0.805 149 A HN 0.743 nan 8.150 nan 0.000 0.449 150 E N -0.722 119.526 120.200 0.080 0.000 2.419 150 E HA 0.224 4.574 4.350 -0.000 0.000 0.190 150 E C -0.297 176.346 176.600 0.072 0.000 1.040 150 E CA 0.188 56.623 56.400 0.059 0.000 0.900 150 E CB 0.178 29.887 29.700 0.015 0.000 1.054 150 E HN 0.498 nan 8.360 nan 0.000 0.462 151 M N 0.371 120.057 119.600 0.142 0.000 2.593 151 M HA 0.399 4.879 4.480 -0.000 0.000 0.290 151 M C -0.514 175.990 176.300 0.340 0.000 1.244 151 M CA -0.691 54.727 55.300 0.197 0.000 0.857 151 M CB 2.572 35.272 32.600 0.166 0.000 1.738 151 M HN -0.355 nan 8.290 nan 0.000 0.461 152 K N 1.313 121.871 120.400 0.263 0.000 2.463 152 K HA 0.297 4.617 4.320 -0.000 0.000 0.255 152 K C -1.379 175.267 176.600 0.076 0.000 0.942 152 K CA -0.322 56.079 56.287 0.191 0.000 0.814 152 K CB 2.261 34.837 32.500 0.126 0.000 1.122 152 K HN 0.682 nan 8.250 nan 0.000 0.425 153 W N 6.831 127.931 121.300 -0.334 0.000 2.507 153 W HA 0.223 4.883 4.660 -0.000 0.000 0.334 153 W C -0.746 175.585 176.519 -0.313 0.000 1.165 153 W CA -1.086 55.950 57.345 -0.515 0.000 1.460 153 W CB -0.355 28.451 29.460 -1.091 0.000 1.404 153 W HN 0.427 nan 8.180 nan 0.000 0.435 154 L N 8.361 129.676 121.223 0.153 0.000 2.326 154 L HA 0.486 4.825 4.340 -0.000 0.000 0.278 154 L C 0.103 177.214 176.870 0.402 0.000 1.092 154 L CA -0.863 54.079 54.840 0.169 0.000 0.810 154 L CB 0.420 42.553 42.059 0.124 0.000 1.153 154 L HN 0.364 nan 8.230 nan 0.000 0.439 155 L N -0.389 121.079 121.223 0.408 0.000 2.568 155 L HA 0.612 4.952 4.340 -0.000 0.000 0.257 155 L C -0.219 176.912 176.870 0.434 0.000 1.024 155 L CA -0.683 54.408 54.840 0.418 0.000 0.854 155 L CB 1.763 43.783 42.059 -0.066 0.000 1.460 155 L HN 0.291 nan 8.230 nan 0.000 0.409 156 S N 0.862 116.818 115.700 0.426 0.000 2.563 156 S HA 0.080 4.550 4.470 -0.000 0.000 0.284 156 S C 0.957 175.597 174.600 0.067 0.000 1.331 156 S CA -0.196 58.159 58.200 0.258 0.000 1.047 156 S CB 0.271 63.608 63.200 0.227 0.000 0.859 156 S HN 0.784 nan 8.310 nan 0.000 0.514 157 N N 2.705 121.417 118.700 0.019 0.000 2.417 157 N HA -0.124 4.616 4.740 -0.000 0.000 0.187 157 N C 0.868 176.365 175.510 -0.021 0.000 1.027 157 N CA 0.278 53.321 53.050 -0.012 0.000 0.891 157 N CB -0.587 37.887 38.487 -0.022 0.000 0.956 157 N HN 0.513 nan 8.380 nan 0.000 0.442 158 N N 0.408 119.105 118.700 -0.005 0.000 1.763 158 N HA -0.244 4.496 4.740 -0.000 0.000 0.220 158 N C 0.276 175.809 175.510 0.038 0.000 1.280 158 N CA 0.889 53.950 53.050 0.020 0.000 0.885 158 N CB -0.660 37.836 38.487 0.015 0.000 1.341 158 N HN 0.287 nan 8.380 nan 0.000 0.667 159 A N 0.416 123.258 122.820 0.037 0.000 2.483 159 A HA 0.488 4.808 4.320 -0.000 0.000 0.238 159 A C 0.669 178.309 177.584 0.094 0.000 1.070 159 A CA 0.159 52.225 52.037 0.048 0.000 0.770 159 A CB 0.369 19.387 19.000 0.031 0.000 1.008 159 A HN 0.312 nan 8.150 nan 0.000 0.497 160 A N 1.664 124.534 122.820 0.084 0.000 2.450 160 A HA 0.488 4.808 4.320 -0.000 0.000 0.255 160 A C -0.207 177.472 177.584 0.158 0.000 1.096 160 A CA -0.225 51.886 52.037 0.122 0.000 0.778 160 A CB -0.248 18.799 19.000 0.078 0.000 1.031 160 A HN 0.864 nan 8.150 nan 0.000 0.494 161 F N 4.362 124.370 119.950 0.096 0.000 2.427 161 F HA 0.463 4.990 4.527 -0.000 0.000 0.352 161 F C -1.767 174.065 175.800 0.053 0.000 1.100 161 F CA -1.675 56.389 58.000 0.107 0.000 1.191 161 F CB 0.888 40.001 39.000 0.187 0.000 1.128 161 F HN 0.396 nan 8.300 nan 0.000 0.533 162 P HA 0.091 nan 4.420 nan 0.000 0.274 162 P C -1.520 175.747 177.300 -0.054 0.000 1.231 162 P CA -0.474 62.537 63.100 -0.149 0.000 0.790 162 P CB 0.610 32.161 31.700 -0.248 0.000 0.951 163 Q N 1.722 121.490 119.800 -0.054 0.000 2.313 163 Q HA 0.413 4.753 4.340 -0.000 0.000 0.266 163 Q C -0.811 175.078 176.000 -0.186 0.000 0.989 163 Q CA 0.926 56.676 55.803 -0.089 0.000 0.890 163 Q CB 0.173 28.873 28.738 -0.064 0.000 1.200 163 Q HN 0.378 nan 8.270 nan 0.000 0.396 164 M N 1.686 121.081 119.600 -0.342 0.000 2.631 164 M HA 0.529 5.009 4.480 -0.000 0.000 0.288 164 M C -1.098 174.948 176.300 -0.424 0.000 1.260 164 M CA -0.685 54.361 55.300 -0.422 0.000 0.842 164 M CB 2.922 35.182 32.600 -0.567 0.000 1.743 164 M HN 0.602 nan 8.290 nan 0.000 0.461 165 T N 1.544 115.957 114.554 -0.234 0.000 2.876 165 T HA 0.630 4.980 4.350 -0.000 0.000 0.289 165 T C -1.061 173.646 174.700 0.012 0.000 1.014 165 T CA -1.042 61.001 62.100 -0.095 0.000 0.986 165 T CB 1.628 70.473 68.868 -0.038 0.000 1.021 165 T HN 0.312 nan 8.240 nan 0.000 0.458 166 K N 1.660 122.157 120.400 0.161 0.000 2.578 166 K HA 0.735 5.055 4.320 -0.000 0.000 0.250 166 K C -0.957 175.898 176.600 0.425 0.000 0.955 166 K CA -0.515 55.912 56.287 0.232 0.000 0.825 166 K CB 2.297 34.795 32.500 -0.004 0.000 1.151 166 K HN 0.788 nan 8.250 nan 0.000 0.432 167 A N 2.665 125.739 122.820 0.424 0.000 2.325 167 A HA 0.752 5.072 4.320 -0.000 0.000 0.333 167 A C -1.639 176.263 177.584 0.531 0.000 1.155 167 A CA -0.592 51.665 52.037 0.368 0.000 0.814 167 A CB 0.987 20.101 19.000 0.189 0.000 1.206 167 A HN 0.657 nan 8.150 nan 0.000 0.482 168 Y N 1.251 121.692 120.300 0.235 0.000 2.323 168 Y HA 0.484 5.034 4.550 -0.000 0.000 0.322 168 Y C -0.386 175.564 175.900 0.084 0.000 1.133 168 Y CA -0.440 57.744 58.100 0.141 0.000 1.093 168 Y CB 1.202 39.725 38.460 0.106 0.000 1.203 168 Y HN 0.811 nan 8.280 nan 0.000 0.427 169 R N 4.461 124.686 120.500 -0.458 0.000 2.349 169 R HA 0.266 4.606 4.340 -0.000 0.000 0.299 169 R C -0.483 175.409 176.300 -0.681 0.000 1.027 169 R CA -0.583 55.281 56.100 -0.393 0.000 0.958 169 R CB 0.637 30.810 30.300 -0.211 0.000 1.047 169 R HN 0.763 nan 8.270 nan 0.000 0.468 170 N N 5.524 124.036 118.700 -0.313 0.000 2.438 170 N HA 0.016 4.756 4.740 -0.000 0.000 0.267 170 N C -1.827 173.632 175.510 -0.085 0.000 1.222 170 N CA -1.592 51.394 53.050 -0.106 0.000 0.930 170 N CB 1.248 39.795 38.487 0.101 0.000 1.083 170 N HN 0.448 nan 8.380 nan 0.000 0.476 171 P HA 0.040 nan 4.420 nan 0.000 0.235 171 P C 0.293 177.554 177.300 -0.065 0.000 1.177 171 P CA 0.581 63.633 63.100 -0.079 0.000 0.785 171 P CB 0.660 32.312 31.700 -0.080 0.000 0.885 172 R N 0.813 121.277 120.500 -0.059 0.000 2.517 172 R HA 0.171 4.511 4.340 -0.000 0.000 0.250 172 R C 1.636 177.915 176.300 -0.036 0.000 1.213 172 R CA -0.179 55.843 56.100 -0.130 0.000 1.146 172 R CB -0.069 29.992 30.300 -0.399 0.000 1.279 172 R HN 0.159 nan 8.270 nan 0.000 0.597 173 N N 0.650 119.322 118.700 -0.047 0.000 2.409 173 N HA -0.064 4.676 4.740 -0.000 0.000 0.174 173 N C 0.017 175.549 175.510 0.037 0.000 1.037 173 N CA 0.542 53.588 53.050 -0.006 0.000 0.898 173 N CB 0.393 38.868 38.487 -0.020 0.000 1.010 173 N HN 0.424 nan 8.380 nan 0.000 0.445 174 K N 0.942 121.385 120.400 0.072 0.000 2.258 174 K HA 0.572 4.892 4.320 -0.000 0.000 0.236 174 K C -2.883 173.826 176.600 0.182 0.000 1.008 174 K CA -1.999 54.359 56.287 0.119 0.000 0.869 174 K CB 1.401 33.977 32.500 0.127 0.000 1.171 174 K HN -0.203 nan 8.250 nan 0.000 0.447 175 P HA 0.069 nan 4.420 nan 0.000 0.274 175 P C -1.123 176.115 177.300 -0.104 0.000 1.237 175 P CA -0.367 62.760 63.100 0.045 0.000 0.793 175 P CB 0.927 32.637 31.700 0.017 0.000 0.977 176 A N 2.075 124.778 122.820 -0.195 0.000 2.330 176 A HA 0.490 4.810 4.320 -0.000 0.000 0.327 176 A C -0.789 176.584 177.584 -0.352 0.000 1.155 176 A CA -0.648 51.044 52.037 -0.575 0.000 0.803 176 A CB 0.591 19.306 19.000 -0.475 0.000 1.208 176 A HN 0.499 nan 8.150 nan 0.000 0.477 177 L N 4.718 125.672 121.223 -0.449 0.000 2.352 177 L HA 0.352 4.692 4.340 -0.000 0.000 0.272 177 L C -0.591 176.257 176.870 -0.036 0.000 1.109 177 L CA -0.368 54.367 54.840 -0.175 0.000 0.952 177 L CB -0.248 41.682 42.059 -0.216 0.000 1.314 177 L HN 0.512 nan 8.230 nan 0.000 0.427 178 I N 5.559 126.206 120.570 0.129 0.000 2.452 178 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 178 I C 0.138 176.509 176.117 0.424 0.000 1.079 178 I CA 0.011 61.485 61.300 0.290 0.000 1.387 178 I CB 0.459 38.728 38.000 0.449 0.000 1.404 178 I HN 0.346 nan 8.210 nan 0.000 0.522 179 I N 7.060 127.818 120.570 0.313 0.000 2.433 179 I HA 0.398 4.567 4.170 -0.000 0.000 0.292 179 I C -0.368 175.935 176.117 0.310 0.000 1.001 179 I CA -0.483 60.934 61.300 0.196 0.000 1.119 179 I CB 1.561 39.563 38.000 0.004 0.000 1.289 179 I HN 0.728 nan 8.210 nan 0.000 0.438 180 W N 4.709 126.115 121.300 0.177 0.000 3.017 180 W HA 0.892 5.552 4.660 -0.000 0.000 0.341 180 W C -0.603 175.960 176.519 0.075 0.000 1.180 180 W CA -1.035 56.333 57.345 0.037 0.000 1.097 180 W CB 1.047 30.585 29.460 0.131 0.000 1.468 180 W HN 0.623 nan 8.180 nan 0.000 0.584 181 G N 0.066 108.843 108.800 -0.038 0.000 2.605 181 G HA2 0.654 4.614 3.960 -0.000 0.000 0.296 181 G HA3 0.654 4.614 3.960 -0.000 0.000 0.296 181 G C -2.251 172.514 174.900 -0.224 0.000 1.304 181 G CA -1.078 43.792 45.100 -0.384 0.000 0.941 181 G HN 0.611 nan 8.290 nan 0.000 0.475 182 V N 0.992 120.735 119.914 -0.284 0.000 2.604 182 V HA 0.396 4.516 4.120 -0.000 0.000 0.305 182 V C -0.513 175.452 176.094 -0.214 0.000 1.043 182 V CA -0.868 61.322 62.300 -0.183 0.000 0.888 182 V CB 1.672 33.428 31.823 -0.112 0.000 0.995 182 V HN 0.846 nan 8.190 nan 0.000 0.429 183 H N 4.775 123.639 119.070 -0.344 0.000 2.552 183 H HA 0.401 4.957 4.556 -0.000 0.000 0.311 183 H C -0.954 174.257 175.328 -0.195 0.000 1.071 183 H CA -0.639 55.246 56.048 -0.272 0.000 1.307 183 H CB 0.710 30.275 29.762 -0.328 0.000 1.416 183 H HN 0.716 nan 8.280 nan 0.000 0.464 184 H N 4.189 122.956 119.070 -0.504 0.000 2.641 184 H HA 0.118 4.673 4.556 -0.000 0.000 0.295 184 H C 0.140 175.156 175.328 -0.520 0.000 1.070 184 H CA -0.615 55.210 56.048 -0.372 0.000 1.257 184 H CB 1.055 30.718 29.762 -0.164 0.000 1.393 184 H HN 0.541 nan 8.280 nan 0.000 0.464 185 S N 1.950 117.443 115.700 -0.345 0.000 2.576 185 S HA -0.104 4.366 4.470 -0.000 0.000 0.272 185 S C 1.725 176.344 174.600 0.032 0.000 1.352 185 S CA -0.368 57.772 58.200 -0.099 0.000 1.021 185 S CB 1.179 64.435 63.200 0.093 0.000 0.887 185 S HN 0.750 nan 8.310 nan 0.000 0.542 186 E N 1.779 122.041 120.200 0.103 0.000 2.085 186 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 186 E C 0.578 177.216 176.600 0.064 0.000 0.994 186 E CA 1.590 58.042 56.400 0.086 0.000 0.801 186 E CB 0.069 29.832 29.700 0.104 0.000 0.743 186 E HN 0.617 nan 8.360 nan 0.000 0.453 187 S N -2.859 112.882 115.700 0.069 0.000 2.656 187 S HA 0.332 4.801 4.470 -0.000 0.000 0.273 187 S C 0.832 175.469 174.600 0.062 0.000 1.168 187 S CA -0.356 57.877 58.200 0.056 0.000 0.817 187 S CB 1.220 64.449 63.200 0.048 0.000 1.146 187 S HN -0.102 nan 8.310 nan 0.000 0.475 188 V N 1.582 121.528 119.914 0.053 0.000 2.332 188 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 188 V C 2.936 179.065 176.094 0.058 0.000 1.055 188 V CA 2.557 64.891 62.300 0.057 0.000 1.038 188 V CB -1.233 30.618 31.823 0.046 0.000 0.651 188 V HN 1.003 nan 8.190 nan 0.000 0.450 189 S N -0.638 115.091 115.700 0.048 0.000 2.365 189 S HA -0.321 4.149 4.470 -0.000 0.000 0.225 189 S C 2.121 176.747 174.600 0.044 0.000 1.039 189 S CA 2.292 60.517 58.200 0.041 0.000 1.033 189 S CB -0.326 62.894 63.200 0.033 0.000 0.887 189 S HN 0.731 nan 8.310 nan 0.000 0.447 190 E N 0.073 120.306 120.200 0.056 0.000 2.072 190 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 190 E C 2.305 178.944 176.600 0.064 0.000 0.985 190 E CA 1.253 57.690 56.400 0.062 0.000 0.801 190 E CB -0.285 29.473 29.700 0.097 0.000 0.750 190 E HN 0.742 nan 8.360 nan 0.000 0.452 191 Q N -0.162 119.701 119.800 0.105 0.000 2.084 191 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 191 Q C 1.908 177.987 176.000 0.131 0.000 0.978 191 Q CA 2.144 58.047 55.803 0.167 0.000 0.844 191 Q CB -0.006 28.848 28.738 0.193 0.000 0.898 191 Q HN 0.206 nan 8.270 nan 0.000 0.426 192 T N 0.684 115.293 114.554 0.091 0.000 2.833 192 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 192 T C 1.563 176.285 174.700 0.035 0.000 1.054 192 T CA 1.535 63.680 62.100 0.075 0.000 1.135 192 T CB -0.122 68.781 68.868 0.058 0.000 0.869 192 T HN 0.311 nan 8.240 nan 0.000 0.466 193 K N 0.740 121.138 120.400 -0.003 0.000 2.007 193 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 193 K C 2.190 178.720 176.600 -0.116 0.000 1.047 193 K CA 0.865 57.126 56.287 -0.043 0.000 0.937 193 K CB -0.233 32.242 32.500 -0.043 0.000 0.718 193 K HN 0.237 nan 8.250 nan 0.000 0.438 194 L N -0.149 120.927 121.223 -0.245 0.000 1.976 194 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 194 L C 1.117 177.672 176.870 -0.524 0.000 1.071 194 L CA 1.195 55.703 54.840 -0.554 0.000 0.746 194 L CB -0.437 41.026 42.059 -0.993 0.000 0.890 194 L HN 0.193 nan 8.230 nan 0.000 0.432 195 Y N -1.362 118.993 120.300 0.091 0.000 2.862 195 Y HA 0.541 5.091 4.550 -0.000 0.000 0.347 195 Y C 1.206 177.189 175.900 0.138 0.000 1.234 195 Y CA -0.814 57.362 58.100 0.127 0.000 1.204 195 Y CB -0.719 37.729 38.460 -0.019 0.000 1.464 195 Y HN -0.129 nan 8.280 nan 0.000 0.710 196 G N -0.019 108.984 108.800 0.339 0.000 2.468 196 G HA2 0.373 4.333 3.960 -0.000 0.000 0.264 196 G HA3 0.373 4.333 3.960 -0.000 0.000 0.264 196 G C -0.464 174.528 174.900 0.154 0.000 1.460 196 G CA -0.100 45.123 45.100 0.205 0.000 1.060 196 G HN 0.632 nan 8.290 nan 0.000 0.543 197 S N -2.121 113.645 115.700 0.111 0.000 2.621 197 S HA 0.802 5.272 4.470 -0.000 0.000 0.302 197 S C 0.137 174.784 174.600 0.079 0.000 1.093 197 S CA 0.507 58.760 58.200 0.088 0.000 1.017 197 S CB 1.474 64.712 63.200 0.064 0.000 1.077 197 S HN 2.546 nan 8.310 nan 0.000 0.517 198 G N 1.601 110.441 108.800 0.066 0.000 2.525 198 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.685 198 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.685 198 G C -1.192 173.735 174.900 0.045 0.000 1.290 198 G CA -1.006 44.124 45.100 0.050 0.000 0.915 198 G HN 0.927 nan 8.290 nan 0.000 0.548 199 N N 1.165 119.884 118.700 0.032 0.000 2.294 199 N HA 0.174 4.914 4.740 -0.000 0.000 0.263 199 N C 0.112 175.632 175.510 0.018 0.000 1.281 199 N CA 0.609 53.671 53.050 0.021 0.000 0.846 199 N CB 0.411 38.907 38.487 0.014 0.000 1.061 199 N HN 0.488 nan 8.380 nan 0.000 0.478 200 K N 2.173 122.575 120.400 0.003 0.000 2.244 200 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 200 K C -0.710 175.878 176.600 -0.021 0.000 0.951 200 K CA -0.672 55.602 56.287 -0.022 0.000 0.826 200 K CB 2.184 34.642 32.500 -0.069 0.000 1.108 200 K HN 0.333 nan 8.250 nan 0.000 0.433 201 L N 5.001 126.217 121.223 -0.013 0.000 2.470 201 L HA 0.557 4.897 4.340 -0.000 0.000 0.268 201 L C -1.361 175.519 176.870 0.017 0.000 0.964 201 L CA -0.569 54.273 54.840 0.003 0.000 0.839 201 L CB 1.470 43.527 42.059 -0.004 0.000 1.276 201 L HN 0.602 nan 8.230 nan 0.000 0.403 202 I N 3.761 124.359 120.570 0.046 0.000 2.498 202 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 202 I C -0.162 176.001 176.117 0.076 0.000 1.032 202 I CA -0.481 60.845 61.300 0.044 0.000 1.073 202 I CB 2.405 40.423 38.000 0.031 0.000 1.251 202 I HN 0.629 nan 8.210 nan 0.000 0.426 203 T N 2.475 117.037 114.554 0.013 0.000 2.840 203 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 203 T C -0.645 174.017 174.700 -0.063 0.000 0.991 203 T CA -0.748 61.340 62.100 -0.020 0.000 0.964 203 T CB 1.635 70.468 68.868 -0.059 0.000 0.954 203 T HN 0.192 nan 8.240 nan 0.000 0.438 204 V N 4.027 123.894 119.914 -0.078 0.000 2.357 204 V HA 0.607 4.727 4.120 -0.000 0.000 0.284 204 V C 0.221 176.241 176.094 -0.122 0.000 1.018 204 V CA -0.764 61.386 62.300 -0.250 0.000 0.841 204 V CB 1.097 32.622 31.823 -0.497 0.000 0.991 204 V HN 0.942 nan 8.190 nan 0.000 0.437 205 R N 3.683 124.073 120.500 -0.183 0.000 2.467 205 R HA 0.525 4.865 4.340 -0.000 0.000 0.299 205 R C -0.035 176.223 176.300 -0.071 0.000 1.120 205 R CA -0.071 55.975 56.100 -0.091 0.000 0.940 205 R CB 1.539 31.778 30.300 -0.101 0.000 1.161 205 R HN 0.849 nan 8.270 nan 0.000 0.506 206 S N 1.384 117.102 115.700 0.029 0.000 2.758 206 S HA 0.160 4.630 4.470 -0.000 0.000 0.292 206 S C 1.182 175.805 174.600 0.039 0.000 1.131 206 S CA -0.085 58.133 58.200 0.030 0.000 0.997 206 S CB 1.600 64.841 63.200 0.068 0.000 1.111 206 S HN 0.588 nan 8.310 nan 0.000 0.552 207 S N -0.189 115.531 115.700 0.034 0.000 2.507 207 S HA 0.091 4.560 4.470 -0.000 0.000 0.235 207 S C 0.770 175.392 174.600 0.037 0.000 0.988 207 S CA 0.503 58.718 58.200 0.024 0.000 0.944 207 S CB -0.568 62.644 63.200 0.019 0.000 0.762 207 S HN 0.753 nan 8.310 nan 0.000 0.526 208 K N -0.583 119.860 120.400 0.072 0.000 2.533 208 K HA 0.308 4.628 4.320 -0.000 0.000 0.202 208 K C -1.160 175.532 176.600 0.154 0.000 1.096 208 K CA -0.269 56.070 56.287 0.087 0.000 1.056 208 K CB 0.974 33.526 32.500 0.087 0.000 0.890 208 K HN 0.424 nan 8.250 nan 0.000 0.552 209 Y N 1.352 121.645 120.300 -0.012 0.000 2.323 209 Y HA 0.258 4.808 4.550 -0.000 0.000 0.322 209 Y C -1.842 174.035 175.900 -0.037 0.000 1.133 209 Y CA -0.565 57.529 58.100 -0.011 0.000 1.093 209 Y CB 1.317 39.791 38.460 0.024 0.000 1.203 209 Y HN -0.110 nan 8.280 nan 0.000 0.427 210 Q N 4.560 124.034 119.800 -0.543 0.000 2.353 210 Q HA 0.559 4.898 4.340 -0.000 0.000 0.268 210 Q C -1.642 173.948 176.000 -0.683 0.000 1.045 210 Q CA -1.196 54.325 55.803 -0.471 0.000 0.811 210 Q CB 2.926 31.511 28.738 -0.256 0.000 1.305 210 Q HN 0.591 nan 8.270 nan 0.000 0.447 211 Q N 1.046 120.542 119.800 -0.508 0.000 2.597 211 Q HA 0.201 4.541 4.340 -0.000 0.000 0.227 211 Q C -1.763 173.957 176.000 -0.466 0.000 0.803 211 Q CA 0.008 55.500 55.803 -0.519 0.000 1.030 211 Q CB 1.523 29.933 28.738 -0.547 0.000 1.559 211 Q HN 0.616 nan 8.270 nan 0.000 0.481 212 S N 3.514 118.955 115.700 -0.432 0.000 2.565 212 S HA 0.687 5.157 4.470 -0.000 0.000 0.276 212 S C -0.614 173.672 174.600 -0.523 0.000 1.326 212 S CA 0.018 58.030 58.200 -0.313 0.000 1.045 212 S CB 0.260 63.345 63.200 -0.193 0.000 0.918 212 S HN 0.430 nan 8.310 nan 0.000 0.505 213 F N 0.810 120.743 119.950 -0.029 0.000 2.551 213 F HA 0.500 5.026 4.527 -0.000 0.000 0.316 213 F C 0.532 176.314 175.800 -0.030 0.000 1.089 213 F CA -0.686 57.304 58.000 -0.017 0.000 0.915 213 F CB 2.169 41.173 39.000 0.007 0.000 1.186 213 F HN 0.516 nan 8.300 nan 0.000 0.456 214 T N 0.929 115.579 114.554 0.161 0.000 2.848 214 T HA 0.623 4.972 4.350 -0.000 0.000 0.285 214 T C -2.887 171.827 174.700 0.023 0.000 0.995 214 T CA -2.150 59.988 62.100 0.063 0.000 0.970 214 T CB 1.791 70.678 68.868 0.033 0.000 0.976 214 T HN 0.227 nan 8.240 nan 0.000 0.441 215 P HA 0.318 nan 4.420 nan 0.000 0.271 215 P C -0.900 176.347 177.300 -0.088 0.000 1.218 215 P CA -0.434 62.491 63.100 -0.292 0.000 0.780 215 P CB 0.486 32.013 31.700 -0.288 0.000 0.901 216 N N 2.404 121.120 118.700 0.026 0.000 2.623 216 N HA 0.326 5.066 4.740 -0.000 0.000 0.256 216 N C -2.781 172.828 175.510 0.164 0.000 1.045 216 N CA -2.419 50.734 53.050 0.172 0.000 0.863 216 N CB 0.469 39.110 38.487 0.257 0.000 1.182 216 N HN 0.101 nan 8.380 nan 0.000 0.523 217 P HA 0.336 nan 4.420 nan 0.000 0.276 217 P C 0.438 177.773 177.300 0.058 0.000 1.243 217 P CA 0.051 63.187 63.100 0.059 0.000 0.768 217 P CB 1.371 33.102 31.700 0.052 0.000 0.856 218 G N 1.821 110.652 108.800 0.052 0.000 4.227 218 G HA2 0.348 4.308 3.960 -0.000 0.000 0.200 218 G HA3 0.348 4.308 3.960 -0.000 0.000 0.200 218 G C -0.537 174.380 174.900 0.028 0.000 0.920 218 G CA 0.520 45.643 45.100 0.038 0.000 0.953 218 G HN 0.741 nan 8.290 nan 0.000 0.323 219 A N 1.048 123.880 122.820 0.021 0.000 2.374 219 A HA 0.762 5.081 4.320 -0.000 0.000 0.305 219 A C 0.388 177.983 177.584 0.019 0.000 1.053 219 A CA -0.199 51.843 52.037 0.010 0.000 0.726 219 A CB 0.988 19.980 19.000 -0.014 0.000 1.229 219 A HN 0.894 nan 8.150 nan 0.000 0.431 230 I N 1.981 122.625 120.570 0.123 0.000 2.411 230 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 230 I C -0.890 174.909 176.117 -0.531 0.000 1.012 230 I CA -0.895 60.278 61.300 -0.211 0.000 1.119 230 I CB 1.900 39.665 38.000 -0.392 0.000 1.261 230 I HN 0.526 nan 8.210 nan 0.000 0.448 231 D N 6.563 126.673 120.400 -0.485 0.000 2.249 231 D HA 0.371 5.010 4.640 -0.000 0.000 0.246 231 D C -0.629 175.062 176.300 -1.014 0.000 1.114 231 D CA 0.168 53.801 54.000 -0.612 0.000 0.854 231 D CB 1.278 41.876 40.800 -0.337 0.000 1.132 231 D HN 0.122 nan 8.370 nan 0.000 0.461 232 F N 2.076 121.460 119.950 -0.943 0.000 2.421 232 F HA 0.307 4.833 4.527 -0.000 0.000 0.337 232 F C 1.176 176.274 175.800 -1.169 0.000 1.105 232 F CA -0.497 56.828 58.000 -1.125 0.000 1.049 232 F CB 1.272 39.320 39.000 -1.586 0.000 1.139 232 F HN 0.188 nan 8.300 nan 0.000 0.479 233 H N 2.066 120.729 119.070 -0.677 0.000 2.855 233 H HA 0.399 4.955 4.556 -0.000 0.000 0.363 233 H C -1.079 173.660 175.328 -0.981 0.000 1.185 233 H CA -0.879 54.745 56.048 -0.707 0.000 1.174 233 H CB 2.678 31.974 29.762 -0.777 0.000 1.857 233 H HN 0.775 nan 8.280 nan 0.000 0.565 234 W N 0.821 121.724 121.300 -0.661 0.000 3.146 234 W HA 0.500 5.160 4.660 -0.000 0.000 0.319 234 W C -2.356 174.111 176.519 -0.087 0.000 1.258 234 W CA -1.013 56.114 57.345 -0.364 0.000 1.189 234 W CB 0.729 30.126 29.460 -0.105 0.000 1.412 234 W HN 0.538 nan 8.180 nan 0.000 0.567 235 L N -0.018 121.401 121.223 0.326 0.000 2.479 235 L HA 0.778 5.118 4.340 -0.000 0.000 0.255 235 L C -1.566 175.477 176.870 0.289 0.000 1.026 235 L CA -1.487 53.417 54.840 0.107 0.000 0.842 235 L CB 1.446 43.411 42.059 -0.157 0.000 1.444 235 L HN 0.379 nan 8.230 nan 0.000 0.409 236 L N 2.172 123.516 121.223 0.201 0.000 2.262 236 L HA 0.562 4.901 4.340 -0.000 0.000 0.288 236 L C -0.588 176.334 176.870 0.087 0.000 1.035 236 L CA -0.462 54.463 54.840 0.141 0.000 0.820 236 L CB 1.355 43.512 42.059 0.162 0.000 1.204 236 L HN 0.542 nan 8.230 nan 0.000 0.424 237 L N 3.712 124.977 121.223 0.070 0.000 2.290 237 L HA 0.350 4.690 4.340 -0.000 0.000 0.284 237 L C 0.079 176.991 176.870 0.069 0.000 1.078 237 L CA 0.260 55.146 54.840 0.078 0.000 0.815 237 L CB 0.546 42.673 42.059 0.114 0.000 1.162 237 L HN 0.471 nan 8.230 nan 0.000 0.435 238 D N 6.218 126.658 120.400 0.066 0.000 2.344 238 D HA 0.210 4.850 4.640 -0.000 0.000 0.244 238 D C -2.349 173.987 176.300 0.061 0.000 1.134 238 D CA -0.933 53.105 54.000 0.062 0.000 0.930 238 D CB 0.880 41.712 40.800 0.054 0.000 1.175 238 D HN 0.396 nan 8.370 nan 0.000 0.437 239 P HA 0.013 nan 4.420 nan 0.000 0.268 239 P C 0.370 177.682 177.300 0.021 0.000 1.204 239 P CA 0.471 63.599 63.100 0.047 0.000 0.768 239 P CB 0.401 32.126 31.700 0.042 0.000 0.842 240 N N 0.087 118.788 118.700 0.000 0.000 2.972 240 N HA -0.200 4.540 4.740 -0.000 0.000 0.225 240 N C -0.306 175.194 175.510 -0.017 0.000 0.883 240 N CA 1.494 54.535 53.050 -0.015 0.000 1.010 240 N CB -1.675 36.808 38.487 -0.006 0.000 1.052 240 N HN 0.449 nan 8.380 nan 0.000 0.598 241 D N -0.436 119.962 120.400 -0.004 0.000 2.283 241 D HA 0.462 5.101 4.640 -0.000 0.000 0.248 241 D C -0.599 175.695 176.300 -0.010 0.000 1.072 241 D CA 0.419 54.420 54.000 0.003 0.000 0.929 241 D CB 0.928 41.743 40.800 0.025 0.000 1.182 241 D HN 0.215 nan 8.370 nan 0.000 0.433 242 T N 1.263 115.815 114.554 -0.004 0.000 2.807 242 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 242 T C -0.424 174.281 174.700 0.008 0.000 0.993 242 T CA -0.719 61.380 62.100 -0.002 0.000 0.970 242 T CB 1.597 70.462 68.868 -0.006 0.000 0.950 242 T HN 0.191 nan 8.240 nan 0.000 0.441 243 V N 3.445 123.377 119.914 0.029 0.000 2.532 243 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 243 V C -0.547 175.438 176.094 -0.182 0.000 1.041 243 V CA -0.139 62.105 62.300 -0.095 0.000 0.926 243 V CB 1.673 33.423 31.823 -0.122 0.000 0.992 243 V HN 1.090 nan 8.190 nan 0.000 0.457 244 T N 6.791 121.140 114.554 -0.341 0.000 2.841 244 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 244 T C -0.942 173.515 174.700 -0.404 0.000 0.991 244 T CA -0.008 61.946 62.100 -0.244 0.000 0.966 244 T CB 1.016 69.830 68.868 -0.091 0.000 0.962 244 T HN 0.387 nan 8.240 nan 0.000 0.438 245 F N 1.641 121.627 119.950 0.060 0.000 2.347 245 F HA 0.446 4.973 4.527 -0.000 0.000 0.366 245 F C 0.818 176.639 175.800 0.035 0.000 1.107 245 F CA -0.760 57.241 58.000 0.001 0.000 1.058 245 F CB 1.631 40.672 39.000 0.069 0.000 1.236 245 F HN 0.379 nan 8.300 nan 0.000 0.456 246 T N 5.415 120.036 114.554 0.112 0.000 2.770 246 T HA 0.663 5.013 4.350 -0.000 0.000 0.283 246 T C -0.904 173.810 174.700 0.024 0.000 0.988 246 T CA -0.356 61.734 62.100 -0.016 0.000 0.957 246 T CB 0.429 69.265 68.868 -0.053 0.000 0.930 246 T HN 0.435 nan 8.240 nan 0.000 0.443 247 F N 1.779 121.634 119.950 -0.159 0.000 2.713 247 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 247 F C -0.108 175.678 175.800 -0.023 0.000 1.141 247 F CA -1.243 56.645 58.000 -0.187 0.000 0.939 247 F CB 1.113 39.840 39.000 -0.456 0.000 1.325 247 F HN 0.356 nan 8.300 nan 0.000 0.453 248 N N -0.238 118.550 118.700 0.146 0.000 2.184 248 N HA 0.556 5.295 4.740 -0.000 0.000 0.234 248 N C -0.135 175.414 175.510 0.064 0.000 1.282 248 N CA 0.078 53.246 53.050 0.197 0.000 0.877 248 N CB 1.310 39.859 38.487 0.103 0.000 1.184 248 N HN 1.467 nan 8.380 nan 0.000 0.510 249 G N -1.098 107.546 108.800 -0.260 0.000 2.368 249 G HA2 0.515 4.475 3.960 -0.000 0.000 0.302 249 G HA3 0.515 4.475 3.960 -0.000 0.000 0.302 249 G C -0.419 173.938 174.900 -0.904 0.000 1.329 249 G CA -0.025 44.477 45.100 -0.996 0.000 0.935 249 G HN 1.042 nan 8.290 nan 0.000 0.590 250 A N -1.577 120.210 122.820 -1.721 0.000 2.826 250 A HA -0.051 4.269 4.320 -0.000 0.000 0.274 250 A C 0.222 177.578 177.584 -0.380 0.000 1.443 250 A CA 1.923 53.407 52.037 -0.922 0.000 0.833 250 A CB -1.863 16.819 19.000 -0.530 0.000 1.023 250 A HN 2.293 nan 8.150 nan 0.000 0.600 251 F N 0.935 120.536 119.950 -0.581 0.000 2.375 251 F HA 0.605 5.131 4.527 -0.000 0.000 0.361 251 F C -0.189 175.359 175.800 -0.420 0.000 1.117 251 F CA -2.147 55.542 58.000 -0.519 0.000 1.037 251 F CB 0.715 39.217 39.000 -0.830 0.000 1.192 251 F HN 0.145 nan 8.300 nan 0.000 0.452 252 I N 6.624 126.755 120.570 -0.732 0.000 2.269 252 I HA 0.299 4.469 4.170 -0.000 0.000 0.293 252 I C 0.537 176.097 176.117 -0.929 0.000 1.106 252 I CA -0.316 60.608 61.300 -0.626 0.000 1.248 252 I CB -0.253 37.535 38.000 -0.354 0.000 1.444 252 I HN 0.629 nan 8.210 nan 0.000 0.497 253 A N 10.118 132.321 122.820 -1.029 0.000 2.293 253 A HA 0.808 5.127 4.320 -0.000 0.000 0.302 253 A C -2.369 175.058 177.584 -0.261 0.000 1.119 253 A CA -1.305 50.129 52.037 -1.006 0.000 0.823 253 A CB 0.436 18.971 19.000 -0.776 0.000 1.097 253 A HN 0.442 nan 8.150 nan 0.000 0.491 254 P HA 0.207 nan 4.420 nan 0.000 0.282 254 P C -0.469 176.944 177.300 0.187 0.000 1.249 254 P CA 0.071 63.209 63.100 0.063 0.000 0.806 254 P CB 1.511 33.259 31.700 0.079 0.000 0.984 255 D N 1.836 122.320 120.400 0.139 0.000 2.262 255 D HA 0.033 4.673 4.640 -0.000 0.000 0.212 255 D C 0.135 176.448 176.300 0.022 0.000 0.964 255 D CA 0.953 55.043 54.000 0.149 0.000 0.875 255 D CB 0.499 41.391 40.800 0.154 0.000 0.996 255 D HN 0.274 nan 8.370 nan 0.000 0.497 256 R N -0.531 119.966 120.500 -0.005 0.000 2.628 256 R HA 0.476 4.816 4.340 -0.000 0.000 0.288 256 R C -0.719 175.534 176.300 -0.079 0.000 0.980 256 R CA -0.563 55.509 56.100 -0.047 0.000 0.891 256 R CB 2.134 32.437 30.300 0.006 0.000 1.188 256 R HN -0.100 nan 8.270 nan 0.000 0.450 257 T N 0.038 114.512 114.554 -0.133 0.000 2.910 257 T HA 0.587 4.937 4.350 -0.000 0.000 0.279 257 T C -0.679 173.929 174.700 -0.153 0.000 0.989 257 T CA -0.473 61.523 62.100 -0.172 0.000 0.968 257 T CB 0.926 69.621 68.868 -0.288 0.000 1.135 257 T HN 0.620 nan 8.240 nan 0.000 0.562 258 S N 0.895 116.403 115.700 -0.320 0.000 2.547 258 S HA 0.742 5.212 4.470 -0.000 0.000 0.281 258 S C -1.499 172.767 174.600 -0.556 0.000 1.118 258 S CA -0.806 57.251 58.200 -0.238 0.000 0.947 258 S CB 0.904 64.048 63.200 -0.094 0.000 1.053 258 S HN 0.509 nan 8.310 nan 0.000 0.482 259 F N 1.450 121.321 119.950 -0.132 0.000 2.508 259 F HA 0.664 5.191 4.527 -0.000 0.000 0.325 259 F C -0.335 175.425 175.800 -0.067 0.000 1.090 259 F CA -1.176 56.700 58.000 -0.207 0.000 0.945 259 F CB 1.019 39.960 39.000 -0.098 0.000 1.156 259 F HN 0.471 nan 8.300 nan 0.000 0.463 260 F N 1.701 121.718 119.950 0.112 0.000 2.382 260 F HA 0.519 5.046 4.527 -0.000 0.000 0.331 260 F C 0.890 176.693 175.800 0.005 0.000 1.121 260 F CA -1.194 56.809 58.000 0.005 0.000 1.183 260 F CB 0.508 39.499 39.000 -0.015 0.000 1.207 260 F HN 0.339 nan 8.300 nan 0.000 0.555 264 E N 0.413 120.603 120.200 -0.017 0.000 2.224 264 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 264 E C -0.485 176.093 176.600 -0.037 0.000 0.878 264 E CA -0.368 56.016 56.400 -0.027 0.000 0.759 264 E CB 2.098 31.794 29.700 -0.008 0.000 1.164 264 E HN 0.720 nan 8.360 nan 0.000 0.414 265 S N 1.962 117.628 115.700 -0.057 0.000 2.661 265 S HA 0.733 5.202 4.470 -0.000 0.000 0.285 265 S C -1.352 173.218 174.600 -0.050 0.000 1.138 265 S CA -0.959 57.210 58.200 -0.051 0.000 0.855 265 S CB 1.179 64.342 63.200 -0.062 0.000 1.136 265 S HN 0.305 nan 8.310 nan 0.000 0.484 266 L N 1.512 122.708 121.223 -0.046 0.000 2.313 266 L HA 0.784 5.124 4.340 -0.000 0.000 0.283 266 L C 0.287 177.104 176.870 -0.088 0.000 1.013 266 L CA 0.040 54.855 54.840 -0.042 0.000 0.816 266 L CB 1.194 43.260 42.059 0.010 0.000 1.236 266 L HN 1.060 nan 8.230 nan 0.000 0.419 267 G N 4.230 112.980 108.800 -0.083 0.000 2.377 267 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 267 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 267 G C -1.305 173.531 174.900 -0.106 0.000 1.150 267 G CA -0.351 44.684 45.100 -0.109 0.000 0.847 267 G HN 0.531 nan 8.290 nan 0.000 0.501 268 V N 1.583 121.409 119.914 -0.145 0.000 2.876 268 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 268 V C -0.441 175.581 176.094 -0.120 0.000 1.085 268 V CA -0.895 61.328 62.300 -0.128 0.000 0.945 268 V CB 2.030 33.725 31.823 -0.214 0.000 1.017 268 V HN 0.795 nan 8.190 nan 0.000 0.428 269 Q N 1.563 121.314 119.800 -0.082 0.000 2.333 269 Q HA 0.799 5.138 4.340 -0.000 0.000 0.267 269 Q C -0.665 175.292 176.000 -0.073 0.000 1.012 269 Q CA -0.254 55.499 55.803 -0.083 0.000 0.824 269 Q CB 2.198 30.897 28.738 -0.064 0.000 1.290 269 Q HN 0.820 nan 8.270 nan 0.000 0.449 270 S N 0.527 116.175 115.700 -0.087 0.000 2.636 270 S HA 0.253 4.723 4.470 -0.000 0.000 0.266 270 S C -1.371 173.182 174.600 -0.078 0.000 1.147 270 S CA -0.480 57.669 58.200 -0.085 0.000 0.815 270 S CB 1.151 64.287 63.200 -0.106 0.000 1.119 270 S HN 0.803 nan 8.310 nan 0.000 0.470 271 D N 0.612 120.971 120.400 -0.069 0.000 2.514 271 D HA 0.294 4.934 4.640 -0.000 0.000 0.225 271 D C 0.631 176.899 176.300 -0.054 0.000 1.159 271 D CA 0.156 54.123 54.000 -0.056 0.000 0.823 271 D CB 0.010 40.786 40.800 -0.041 0.000 1.097 271 D HN 0.603 nan 8.370 nan 0.000 0.519 272 A N 2.274 125.055 122.820 -0.065 0.000 2.462 272 A HA 0.462 4.782 4.320 -0.000 0.000 0.243 272 A C -2.124 175.430 177.584 -0.050 0.000 1.076 272 A CA -0.778 51.225 52.037 -0.056 0.000 0.773 272 A CB -0.083 18.875 19.000 -0.071 0.000 1.010 272 A HN 0.090 nan 8.150 nan 0.000 0.493 273 P HA 0.312 nan 4.420 nan 0.000 0.274 273 P C -0.757 176.526 177.300 -0.028 0.000 1.237 273 P CA -0.169 62.912 63.100 -0.031 0.000 0.793 273 P CB 0.487 32.175 31.700 -0.019 0.000 0.977 274 L N 1.131 122.337 121.223 -0.029 0.000 2.375 274 L HA 0.463 4.803 4.340 -0.000 0.000 0.271 274 L C 0.835 177.700 176.870 -0.007 0.000 1.107 274 L CA 0.143 54.968 54.840 -0.025 0.000 0.806 274 L CB 0.229 42.267 42.059 -0.034 0.000 1.146 274 L HN 0.425 nan 8.230 nan 0.000 0.447 275 D N -0.919 119.483 120.400 0.005 0.000 2.744 275 D HA 0.331 4.971 4.640 -0.000 0.000 0.304 275 D C 0.454 176.766 176.300 0.020 0.000 1.179 275 D CA 0.496 54.504 54.000 0.013 0.000 1.024 275 D CB 1.520 42.330 40.800 0.017 0.000 1.453 275 D HN 0.567 nan 8.370 nan 0.000 0.529 276 S N -1.958 113.754 115.700 0.020 0.000 2.967 276 S HA -0.302 4.168 4.470 -0.000 0.000 0.297 276 S C 0.526 175.138 174.600 0.020 0.000 1.312 276 S CA 1.322 59.533 58.200 0.017 0.000 1.163 276 S CB -3.159 60.049 63.200 0.013 0.000 1.377 276 S HN 1.146 nan 8.310 nan 0.000 0.724 277 c N 0.105 118.721 118.600 0.027 0.000 2.456 277 c HA 0.893 5.463 4.570 -0.000 0.000 0.325 277 c C 0.014 174.128 174.090 0.040 0.000 1.217 277 c CA -1.283 55.063 56.329 0.029 0.000 1.687 277 c CB 1.319 43.847 42.510 0.030 0.000 2.270 277 c HN 0.647 nan 8.230 nan 0.000 0.499 278 R N 0.978 121.495 120.500 0.029 0.000 2.532 278 R HA 0.750 5.090 4.340 -0.000 0.000 0.295 278 R C -0.005 176.302 176.300 0.012 0.000 0.968 278 R CA 0.412 56.531 56.100 0.032 0.000 0.916 278 R CB 1.749 32.060 30.300 0.018 0.000 1.124 278 R HN 1.300 nan 8.270 nan 0.000 0.463 279 G N 1.486 110.292 108.800 0.010 0.000 2.519 279 G HA2 0.204 4.164 3.960 -0.000 0.000 0.292 279 G HA3 0.204 4.164 3.960 -0.000 0.000 0.292 279 G C -1.306 173.448 174.900 -0.243 0.000 1.507 279 G CA -0.627 44.405 45.100 -0.114 0.000 0.806 279 G HN 0.663 nan 8.290 nan 0.000 0.523 280 D N -1.017 119.135 120.400 -0.414 0.000 2.500 280 D HA 0.217 4.857 4.640 -0.000 0.000 0.217 280 D C 0.165 176.011 176.300 -0.757 0.000 1.159 280 D CA 0.003 53.730 54.000 -0.454 0.000 0.828 280 D CB 1.244 41.955 40.800 -0.148 0.000 1.039 280 D HN 0.454 nan 8.370 nan 0.000 0.512 281 c N 1.624 119.718 118.600 -0.842 0.000 2.291 281 c HA 0.608 5.177 4.570 -0.000 0.000 0.322 281 c C -1.151 172.583 174.090 -0.593 0.000 1.205 281 c CA -0.699 55.309 56.329 -0.535 0.000 1.495 281 c CB -1.657 40.719 42.510 -0.222 0.000 2.127 281 c HN 0.069 nan 8.230 nan 0.000 0.452 282 F N 4.825 124.810 119.950 0.058 0.000 2.556 282 F HA 0.741 5.268 4.527 0.000 0.000 0.327 282 F C 0.488 176.351 175.800 0.104 0.000 1.059 282 F CA -0.391 57.633 58.000 0.039 0.000 0.953 282 F CB 1.241 40.229 39.000 -0.021 0.000 1.227 282 F HN 0.794 nan 8.300 nan 0.000 0.478 283 H N -3.136 116.035 119.070 0.169 0.000 2.984 283 H HA 0.364 4.919 4.556 -0.000 0.000 0.277 283 H C 0.714 176.071 175.328 0.048 0.000 1.502 283 H CA -0.425 55.670 56.048 0.078 0.000 1.195 283 H CB 0.653 30.437 29.762 0.035 0.000 1.866 283 H HN 0.386 nan 8.280 nan 0.000 0.594 284 S N -1.053 114.732 115.700 0.143 0.000 2.381 284 S HA -0.130 4.340 4.470 -0.000 0.000 0.230 284 S C 1.419 175.976 174.600 -0.070 0.000 1.052 284 S CA 1.869 60.102 58.200 0.054 0.000 1.068 284 S CB -1.122 62.150 63.200 0.120 0.000 0.918 284 S HN 0.925 nan 8.310 nan 0.000 0.448 285 G N -0.673 108.021 108.800 -0.177 0.000 4.757 285 G HA2 0.575 4.535 3.960 -0.000 0.000 0.303 285 G HA3 0.575 4.535 3.960 -0.000 0.000 0.303 285 G C 0.261 174.926 174.900 -0.391 0.000 1.318 285 G CA 0.218 45.209 45.100 -0.180 0.000 1.020 285 G HN 1.005 nan 8.290 nan 0.000 0.589 286 G N -0.223 108.209 108.800 -0.613 0.000 2.255 286 G HA2 0.280 4.240 3.960 -0.000 0.000 0.216 286 G HA3 0.280 4.240 3.960 -0.000 0.000 0.216 286 G C -0.741 173.996 174.900 -0.273 0.000 1.307 286 G CA -0.131 44.767 45.100 -0.337 0.000 1.162 286 G HN 0.694 nan 8.290 nan 0.000 0.494 287 T N 0.457 115.003 114.554 -0.013 0.000 2.893 287 T HA 0.654 5.004 4.350 -0.000 0.000 0.293 287 T C -0.357 174.393 174.700 0.082 0.000 1.027 287 T CA -0.308 61.829 62.100 0.062 0.000 0.988 287 T CB 1.730 70.637 68.868 0.064 0.000 1.043 287 T HN 0.616 nan 8.240 nan 0.000 0.461 288 I N 2.590 123.176 120.570 0.027 0.000 2.312 288 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 288 I C -0.543 175.538 176.117 -0.061 0.000 1.008 288 I CA -0.842 60.463 61.300 0.007 0.000 1.226 288 I CB 1.324 39.329 38.000 0.008 0.000 1.371 288 I HN 0.254 nan 8.210 nan 0.000 0.468 289 V N 5.524 125.418 119.914 -0.034 0.000 2.328 289 V HA 0.567 4.687 4.120 -0.000 0.000 0.278 289 V C -0.043 176.032 176.094 -0.032 0.000 1.021 289 V CA -0.122 62.152 62.300 -0.043 0.000 0.838 289 V CB 1.160 32.968 31.823 -0.026 0.000 0.999 289 V HN 0.799 nan 8.190 nan 0.000 0.447 290 S N 2.873 118.547 115.700 -0.043 0.000 2.565 290 S HA 0.391 4.860 4.470 -0.000 0.000 0.274 290 S C 0.251 174.822 174.600 -0.048 0.000 1.144 290 S CA -0.297 57.881 58.200 -0.038 0.000 0.849 290 S CB 2.230 65.411 63.200 -0.032 0.000 1.103 290 S HN 0.543 nan 8.310 nan 0.000 0.455 291 S N 2.013 117.686 115.700 -0.045 0.000 2.539 291 S HA 0.374 4.843 4.470 -0.000 0.000 0.221 291 S C 0.343 174.900 174.600 -0.071 0.000 0.987 291 S CA -0.325 57.843 58.200 -0.055 0.000 0.929 291 S CB -0.180 62.994 63.200 -0.043 0.000 0.832 291 S HN 0.546 nan 8.310 nan 0.000 0.492 292 L N 2.863 124.046 121.223 -0.066 0.000 2.452 292 L HA 0.187 4.527 4.340 -0.000 0.000 0.267 292 L C -1.094 175.677 176.870 -0.165 0.000 1.188 292 L CA -1.383 53.407 54.840 -0.083 0.000 0.821 292 L CB 0.216 42.255 42.059 -0.034 0.000 1.102 292 L HN 0.003 nan 8.230 nan 0.000 0.470 293 P HA -0.031 nan 4.420 nan 0.000 0.222 293 P C -0.157 176.693 177.300 -0.750 0.000 1.153 293 P CA 1.151 63.880 63.100 -0.617 0.000 0.798 293 P CB 0.260 31.388 31.700 -0.954 0.000 0.796 294 F N -0.039 119.889 119.950 -0.036 0.000 2.579 294 F HA 0.530 5.056 4.527 -0.001 0.000 0.324 294 F C 0.314 176.083 175.800 -0.052 0.000 1.058 294 F CA -1.123 56.847 58.000 -0.050 0.000 0.944 294 F CB 1.440 40.397 39.000 -0.072 0.000 1.245 294 F HN -0.273 nan 8.300 nan 0.000 0.477 295 Q N -0.167 119.717 119.800 0.140 0.000 2.389 295 Q HA 0.335 4.674 4.340 -0.000 0.000 0.277 295 Q C -1.372 174.620 176.000 -0.013 0.000 1.082 295 Q CA -0.820 55.019 55.803 0.061 0.000 0.810 295 Q CB 1.822 30.597 28.738 0.062 0.000 1.374 295 Q HN 0.666 nan 8.270 nan 0.000 0.422 296 N N 1.504 120.194 118.700 -0.018 0.000 2.282 296 N HA 0.232 4.972 4.740 -0.000 0.000 0.240 296 N C -0.069 175.523 175.510 0.137 0.000 1.182 296 N CA 0.136 53.150 53.050 -0.060 0.000 0.874 296 N CB 0.374 38.807 38.487 -0.091 0.000 1.126 296 N HN 0.769 nan 8.380 nan 0.000 0.516 297 I N -0.358 120.297 120.570 0.142 0.000 2.385 297 I HA 0.057 4.227 4.170 -0.000 0.000 0.244 297 I C 0.358 176.451 176.117 -0.040 0.000 1.089 297 I CA 0.464 61.779 61.300 0.026 0.000 1.410 297 I CB 0.112 38.066 38.000 -0.077 0.000 1.117 297 I HN 0.069 nan 8.210 nan 0.000 0.429 298 N N -0.264 118.378 118.700 -0.096 0.000 2.455 298 N HA 0.071 4.811 4.740 -0.000 0.000 0.285 298 N C 0.360 175.571 175.510 -0.499 0.000 1.080 298 N CA 0.017 52.879 53.050 -0.313 0.000 0.932 298 N CB 1.724 39.933 38.487 -0.463 0.000 1.610 298 N HN -0.002 nan 8.380 nan 0.000 0.493 299 S N 2.260 117.393 115.700 -0.945 0.000 2.481 299 S HA 0.065 4.535 4.470 -0.000 0.000 0.231 299 S C 0.355 174.732 174.600 -0.371 0.000 0.996 299 S CA 0.525 58.093 58.200 -1.052 0.000 0.942 299 S CB -0.000 62.595 63.200 -1.007 0.000 0.768 299 S HN 0.522 nan 8.310 nan 0.000 0.520 300 R N 2.426 122.780 120.500 -0.242 0.000 2.310 300 R HA 0.437 4.776 4.340 -0.000 0.000 0.316 300 R C -0.619 175.667 176.300 -0.023 0.000 1.004 300 R CA -0.094 55.947 56.100 -0.098 0.000 0.900 300 R CB 1.237 31.497 30.300 -0.068 0.000 1.152 300 R HN 0.486 nan 8.270 nan 0.000 0.513 301 T N -1.766 112.793 114.554 0.007 0.000 2.887 301 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 301 T C -0.003 174.742 174.700 0.074 0.000 1.087 301 T CA -0.791 61.352 62.100 0.070 0.000 1.009 301 T CB 1.940 70.842 68.868 0.056 0.000 1.203 301 T HN 0.230 nan 8.240 nan 0.000 0.518 302 V N -1.824 118.161 119.914 0.119 0.000 2.962 302 V HA 0.994 5.113 4.120 -0.000 0.000 0.313 302 V C 0.748 176.934 176.094 0.154 0.000 1.099 302 V CA 0.046 62.420 62.300 0.122 0.000 0.971 302 V CB 0.560 32.459 31.823 0.126 0.000 1.028 302 V HN 2.028 nan 8.190 nan 0.000 0.430 303 G N 2.381 111.252 108.800 0.119 0.000 2.466 303 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.218 303 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.218 303 G C -0.525 174.389 174.900 0.023 0.000 1.237 303 G CA -0.146 45.014 45.100 0.100 0.000 0.954 303 G HN 0.983 nan 8.290 nan 0.000 0.580 304 K N 0.356 120.741 120.400 -0.025 0.000 2.300 304 K HA 0.544 4.863 4.320 -0.000 0.000 0.264 304 K C -0.783 175.778 176.600 -0.064 0.000 1.083 304 K CA -0.289 55.976 56.287 -0.036 0.000 0.958 304 K CB 0.949 33.429 32.500 -0.033 0.000 1.318 304 K HN 0.555 nan 8.250 nan 0.000 0.448 305 c N 3.150 121.725 118.600 -0.041 0.000 2.561 305 c HA 0.497 5.067 4.570 -0.000 0.000 0.319 305 c C -1.940 172.131 174.090 -0.032 0.000 1.198 305 c CA -1.622 54.683 56.329 -0.040 0.000 1.665 305 c CB 1.224 43.727 42.510 -0.012 0.000 2.258 305 c HN 0.679 nan 8.230 nan 0.000 0.493 306 P HA 0.186 nan 4.420 nan 0.000 0.269 306 P C -0.796 176.520 177.300 0.026 0.000 1.217 306 P CA -0.043 63.030 63.100 -0.044 0.000 0.783 306 P CB 0.494 32.167 31.700 -0.046 0.000 0.898 307 R N 0.745 121.277 120.500 0.054 0.000 2.389 307 R HA 0.160 4.500 4.340 -0.000 0.000 0.295 307 R C -0.087 176.344 176.300 0.219 0.000 1.075 307 R CA -0.302 55.893 56.100 0.158 0.000 1.005 307 R CB -0.322 30.104 30.300 0.210 0.000 0.987 307 R HN 0.448 nan 8.270 nan 0.000 0.452 308 Y N 4.471 124.816 120.300 0.074 0.000 2.569 308 Y HA 0.190 4.740 4.550 0.000 0.000 0.332 308 Y C 0.099 176.024 175.900 0.042 0.000 1.120 308 Y CA -0.212 57.915 58.100 0.045 0.000 1.416 308 Y CB 0.282 38.745 38.460 0.005 0.000 1.210 308 Y HN 0.377 nan 8.280 nan 0.000 0.528 309 V N 4.018 123.588 119.914 -0.573 0.000 3.234 309 V HA 0.485 4.604 4.120 -0.000 0.000 0.317 309 V C 0.320 175.871 176.094 -0.906 0.000 1.147 309 V CA -0.627 61.331 62.300 -0.571 0.000 1.037 309 V CB 1.972 33.542 31.823 -0.422 0.000 1.148 309 V HN 0.752 nan 8.190 nan 0.000 0.455 310 K N -0.902 119.215 120.400 -0.470 0.000 2.353 310 K HA 0.297 4.617 4.320 -0.000 0.000 0.195 310 K C 0.157 176.629 176.600 -0.213 0.000 1.031 310 K CA -0.254 55.846 56.287 -0.312 0.000 1.079 310 K CB 0.262 32.697 32.500 -0.109 0.000 0.857 310 K HN 0.694 nan 8.250 nan 0.000 0.535 311 Q N 1.597 121.260 119.800 -0.229 0.000 2.293 311 Q HA 0.140 4.480 4.340 -0.000 0.000 0.251 311 Q C 0.319 176.237 176.000 -0.137 0.000 0.930 311 Q CA -0.121 55.587 55.803 -0.159 0.000 0.893 311 Q CB 1.801 30.441 28.738 -0.164 0.000 1.215 311 Q HN -0.044 nan 8.270 nan 0.000 0.425 312 K N 0.221 120.569 120.400 -0.086 0.000 2.097 312 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 312 K C 0.151 176.721 176.600 -0.050 0.000 1.050 312 K CA 0.655 56.908 56.287 -0.057 0.000 0.938 312 K CB 0.386 32.865 32.500 -0.035 0.000 0.718 312 K HN 0.421 nan 8.250 nan 0.000 0.442 313 S N -0.479 115.187 115.700 -0.056 0.000 2.614 313 S HA 0.545 5.014 4.470 -0.000 0.000 0.275 313 S C -1.744 172.824 174.600 -0.053 0.000 1.161 313 S CA -0.835 57.340 58.200 -0.041 0.000 0.969 313 S CB 0.523 63.706 63.200 -0.028 0.000 1.059 313 S HN 0.065 nan 8.310 nan 0.000 0.482 314 L N 5.112 126.310 121.223 -0.041 0.000 2.485 314 L HA 0.504 4.844 4.340 -0.000 0.000 0.260 314 L C -1.023 175.843 176.870 -0.006 0.000 0.998 314 L CA -0.337 54.477 54.840 -0.044 0.000 0.883 314 L CB 1.418 43.422 42.059 -0.090 0.000 1.196 314 L HN 0.530 nan 8.230 nan 0.000 0.443 315 L N 3.789 125.007 121.223 -0.008 0.000 2.290 315 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 315 L C -0.309 176.566 176.870 0.007 0.000 1.078 315 L CA -0.436 54.405 54.840 0.002 0.000 0.815 315 L CB 1.443 43.499 42.059 -0.003 0.000 1.162 315 L HN 0.399 nan 8.230 nan 0.000 0.435 316 L N 4.262 125.495 121.223 0.017 0.000 2.275 316 L HA 0.551 4.891 4.340 -0.000 0.000 0.288 316 L C 0.387 177.264 176.870 0.011 0.000 1.046 316 L CA 0.022 54.873 54.840 0.018 0.000 0.805 316 L CB 1.280 43.355 42.059 0.028 0.000 1.193 316 L HN 0.666 nan 8.230 nan 0.000 0.426 317 A N 2.926 125.750 122.820 0.008 0.000 2.511 317 A HA 0.427 4.746 4.320 -0.000 0.000 0.242 317 A C 0.784 178.374 177.584 0.010 0.000 1.069 317 A CA 0.490 52.531 52.037 0.007 0.000 0.763 317 A CB -0.191 18.812 19.000 0.004 0.000 1.001 317 A HN 0.897 nan 8.150 nan 0.000 0.498 318 T N -0.309 114.252 114.554 0.012 0.000 3.288 318 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 318 T C 0.442 175.158 174.700 0.027 0.000 1.008 318 T CA 0.279 62.388 62.100 0.015 0.000 0.929 318 T CB -0.073 68.802 68.868 0.012 0.000 1.152 318 T HN 1.422 nan 8.240 nan 0.000 0.517 319 G N 1.529 110.347 108.800 0.030 0.000 2.721 319 G HA2 0.639 4.599 3.960 -0.000 0.000 0.296 319 G HA3 0.639 4.599 3.960 -0.000 0.000 0.296 319 G C -0.584 174.341 174.900 0.041 0.000 1.383 319 G CA -1.205 43.930 45.100 0.059 0.000 0.788 319 G HN 0.488 nan 8.290 nan 0.000 0.500 320 M N -0.625 119.011 119.600 0.060 0.000 2.114 320 M HA 0.700 5.180 4.480 -0.000 0.000 0.280 320 M C 0.583 176.878 176.300 -0.008 0.000 1.209 320 M CA -0.606 54.689 55.300 -0.008 0.000 1.044 320 M CB 0.629 33.181 32.600 -0.080 0.000 1.404 320 M HN 0.436 nan 8.290 nan 0.000 0.499 321 R N 1.541 122.010 120.500 -0.051 0.000 2.570 321 R HA 0.047 4.387 4.340 -0.000 0.000 0.277 321 R C -1.092 175.202 176.300 -0.009 0.000 1.039 321 R CA 0.298 56.378 56.100 -0.034 0.000 1.065 321 R CB 0.137 30.407 30.300 -0.050 0.000 0.964 321 R HN 0.815 nan 8.270 nan 0.000 0.428 322 N N 2.944 121.658 118.700 0.023 0.000 2.437 322 N HA 0.231 4.971 4.740 -0.000 0.000 0.259 322 N C -1.740 173.808 175.510 0.064 0.000 0.983 322 N CA -0.462 52.622 53.050 0.057 0.000 0.937 322 N CB 1.375 39.886 38.487 0.039 0.000 1.122 322 N HN 0.315 nan 8.380 nan 0.000 0.499 323 V N 5.431 125.411 119.914 0.111 0.000 2.289 323 V HA 0.395 4.515 4.120 -0.000 0.000 0.272 323 V C -1.942 174.203 176.094 0.085 0.000 1.026 323 V CA -1.389 60.968 62.300 0.096 0.000 0.807 323 V CB 0.632 32.526 31.823 0.119 0.000 1.044 323 V HN 0.662 nan 8.190 nan 0.000 0.443 324 P HA 0.242 nan 4.420 nan 0.000 0.272 324 P C 0.366 177.681 177.300 0.025 0.000 1.230 324 P CA -0.245 62.877 63.100 0.037 0.000 0.788 324 P CB 0.856 32.570 31.700 0.023 0.000 0.949 325 E N 0.000 120.209 120.200 0.014 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 325 E CA 0.000 56.402 56.400 0.004 0.000 0.976 325 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440