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 3m5j_1_C 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 3.961 3.960 0.002 0.000 0.244 10 G C 0.000 174.900 174.900 -0.000 0.000 0.946 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 D N 0.878 121.278 120.400 -0.000 0.000 2.302 11 D HA 0.514 5.155 4.640 0.002 0.000 0.248 11 D C 0.265 176.565 176.300 0.000 0.000 1.094 11 D CA 0.226 54.226 54.000 -0.000 0.000 0.897 11 D CB 1.654 42.454 40.800 -0.000 0.000 1.200 11 D HN 0.678 nan 8.370 nan 0.000 0.429 12 K N 0.096 120.496 120.400 0.000 0.000 2.508 12 K HA 0.699 5.021 4.320 0.002 0.000 0.260 12 K C -1.312 175.288 176.600 0.000 0.000 0.949 12 K CA -0.959 55.328 56.287 0.000 0.000 0.834 12 K CB 2.010 34.511 32.500 0.000 0.000 1.365 12 K HN 0.366 nan 8.250 nan 0.000 0.437 13 I N 2.163 122.734 120.570 0.001 0.000 2.418 13 I HA 0.383 4.554 4.170 0.002 0.000 0.287 13 I C -1.416 174.702 176.117 0.003 0.000 1.008 13 I CA -0.563 60.738 61.300 0.002 0.000 1.104 13 I CB 1.096 39.097 38.000 0.002 0.000 1.264 13 I HN 0.829 nan 8.210 nan 0.000 0.438 14 C N 7.178 126.479 119.300 0.002 0.000 2.382 14 C HA 0.642 5.103 4.460 0.002 0.000 0.327 14 C C -0.200 174.793 174.990 0.006 0.000 1.250 14 C CA -0.657 58.363 59.018 0.003 0.000 1.707 14 C CB 1.053 28.792 27.740 -0.001 0.000 2.272 14 C HN 0.551 nan 8.230 nan 0.000 0.506 15 L N 2.653 123.884 121.223 0.013 0.000 2.331 15 L HA 0.894 5.235 4.340 0.002 0.000 0.275 15 L C 0.710 177.599 176.870 0.031 0.000 1.022 15 L CA 0.719 55.572 54.840 0.022 0.000 0.812 15 L CB 1.435 43.511 42.059 0.028 0.000 1.257 15 L HN 0.986 nan 8.230 nan 0.000 0.435 16 G N -0.265 108.559 108.800 0.040 0.000 2.561 16 G HA2 0.595 4.557 3.960 0.002 0.000 0.310 16 G HA3 0.595 4.557 3.960 0.002 0.000 0.310 16 G C -1.825 173.133 174.900 0.097 0.000 1.292 16 G CA -0.447 44.677 45.100 0.040 0.000 0.811 16 G HN 0.770 nan 8.290 nan 0.000 0.482 17 H N -1.817 117.285 119.070 0.053 0.000 2.931 17 H HA 0.789 5.345 4.556 0.001 0.000 0.331 17 H C -0.448 174.971 175.328 0.153 0.000 1.273 17 H CA -0.974 55.133 56.048 0.098 0.000 1.171 17 H CB 1.189 31.017 29.762 0.110 0.000 1.898 17 H HN 0.796 nan 8.280 nan 0.000 0.562 18 H N 0.784 119.927 119.070 0.123 0.000 2.488 18 H HA 0.836 5.392 4.556 0.001 0.000 0.347 18 H C -1.058 174.328 175.328 0.097 0.000 1.174 18 H CA -0.688 55.390 56.048 0.050 0.000 1.307 18 H CB 0.919 30.709 29.762 0.046 0.000 1.517 18 H HN 0.942 nan 8.280 nan 0.000 0.554 19 A N 1.600 124.353 122.820 -0.112 0.000 2.609 19 A HA 0.601 4.923 4.320 0.002 0.000 0.291 19 A C -0.747 176.761 177.584 -0.126 0.000 1.096 19 A CA -0.170 51.771 52.037 -0.160 0.000 0.684 19 A CB 1.352 20.314 19.000 -0.064 0.000 1.282 19 A HN 0.984 nan 8.150 nan 0.000 0.412 20 V N -1.973 117.876 119.914 -0.108 0.000 3.046 20 V HA 0.851 4.973 4.120 0.002 0.000 0.316 20 V C 1.053 177.123 176.094 -0.040 0.000 1.104 20 V CA 0.017 62.279 62.300 -0.062 0.000 1.006 20 V CB 1.045 32.834 31.823 -0.057 0.000 1.058 20 V HN 1.895 nan 8.190 nan 0.000 0.440 21 A N 1.541 124.345 122.820 -0.026 0.000 1.898 21 A HA 0.079 4.401 4.320 0.002 0.000 0.216 21 A C 0.926 178.499 177.584 -0.018 0.000 1.181 21 A CA 1.359 53.384 52.037 -0.019 0.000 0.620 21 A CB -0.645 18.348 19.000 -0.013 0.000 0.819 21 A HN 0.882 nan 8.150 nan 0.000 0.442 22 N N -0.116 118.573 118.700 -0.018 0.000 2.524 22 N HA 0.451 5.192 4.740 0.002 0.000 0.261 22 N C -0.033 175.466 175.510 -0.019 0.000 0.998 22 N CA 0.264 53.305 53.050 -0.015 0.000 0.915 22 N CB 1.550 40.031 38.487 -0.011 0.000 1.187 22 N HN 0.301 nan 8.380 nan 0.000 0.507 23 G N 0.178 108.965 108.800 -0.020 0.000 2.532 23 G HA2 0.498 4.459 3.960 0.002 0.000 0.291 23 G HA3 0.498 4.459 3.960 0.002 0.000 0.291 23 G C -0.503 174.388 174.900 -0.015 0.000 1.349 23 G CA -0.185 44.902 45.100 -0.022 0.000 1.038 23 G HN 0.282 nan 8.290 nan 0.000 0.518 24 T N 0.735 115.280 114.554 -0.014 0.000 2.797 24 T HA 0.397 4.748 4.350 0.002 0.000 0.279 24 T C -0.207 174.487 174.700 -0.010 0.000 0.991 24 T CA -0.564 61.530 62.100 -0.010 0.000 0.979 24 T CB 1.575 70.439 68.868 -0.007 0.000 0.943 24 T HN 0.327 nan 8.240 nan 0.000 0.444 25 K N 2.435 122.830 120.400 -0.009 0.000 2.339 25 K HA 0.524 4.846 4.320 0.002 0.000 0.286 25 K C 0.113 176.707 176.600 -0.010 0.000 1.050 25 K CA -0.524 55.757 56.287 -0.010 0.000 0.956 25 K CB 0.765 33.259 32.500 -0.010 0.000 0.990 25 K HN 0.507 nan 8.250 nan 0.000 0.475 26 V N -0.469 119.439 119.914 -0.010 0.000 3.158 26 V HA 0.530 4.651 4.120 0.002 0.000 0.311 26 V C -0.863 175.223 176.094 -0.012 0.000 1.181 26 V CA -1.236 61.058 62.300 -0.010 0.000 1.054 26 V CB 2.113 33.932 31.823 -0.007 0.000 1.085 26 V HN 0.588 nan 8.190 nan 0.000 0.446 27 N N 1.171 119.862 118.700 -0.014 0.000 2.370 27 N HA 0.766 5.507 4.740 0.002 0.000 0.303 27 N C -0.118 175.383 175.510 -0.014 0.000 1.103 27 N CA 0.034 53.074 53.050 -0.016 0.000 0.848 27 N CB 2.141 40.616 38.487 -0.021 0.000 1.235 27 N HN 1.136 nan 8.380 nan 0.000 0.496 28 T N -2.689 111.856 114.554 -0.014 0.000 2.678 28 T HA 0.472 4.823 4.350 0.002 0.000 0.260 28 T C 1.266 175.959 174.700 -0.013 0.000 0.932 28 T CA -0.669 61.423 62.100 -0.012 0.000 1.043 28 T CB 0.235 69.097 68.868 -0.011 0.000 1.413 28 T HN 0.218 nan 8.240 nan 0.000 0.568 29 L N 0.735 121.951 121.223 -0.011 0.000 2.341 29 L HA 0.137 4.479 4.340 0.002 0.000 0.214 29 L C 2.602 179.465 176.870 -0.011 0.000 1.115 29 L CA 1.311 56.144 54.840 -0.011 0.000 0.820 29 L CB -0.434 41.620 42.059 -0.009 0.000 0.944 29 L HN 0.987 nan 8.230 nan 0.000 0.452 30 T N -5.180 109.368 114.554 -0.010 0.000 2.959 30 T HA 0.242 4.593 4.350 0.002 0.000 0.254 30 T C 0.523 175.217 174.700 -0.010 0.000 1.003 30 T CA -0.268 61.826 62.100 -0.009 0.000 0.950 30 T CB 0.455 69.317 68.868 -0.008 0.000 1.090 30 T HN 0.128 nan 8.240 nan 0.000 0.503 31 E N 0.547 120.741 120.200 -0.011 0.000 2.340 31 E HA 0.540 4.891 4.350 0.002 0.000 0.273 31 E C -1.153 175.439 176.600 -0.012 0.000 0.891 31 E CA -0.897 55.497 56.400 -0.011 0.000 0.757 31 E CB 2.450 32.144 29.700 -0.010 0.000 1.231 31 E HN 0.097 nan 8.360 nan 0.000 0.439 32 R N 0.515 121.008 120.500 -0.012 0.000 2.338 32 R HA 0.443 4.784 4.340 0.002 0.000 0.317 32 R C 0.197 176.490 176.300 -0.012 0.000 0.968 32 R CA -0.108 55.984 56.100 -0.013 0.000 0.849 32 R CB 1.489 31.781 30.300 -0.014 0.000 1.128 32 R HN 0.863 nan 8.270 nan 0.000 0.448 33 G N 3.280 112.073 108.800 -0.012 0.000 2.225 33 G HA2 -0.270 3.692 3.960 0.002 0.000 0.264 33 G HA3 -0.270 3.692 3.960 0.002 0.000 0.264 33 G C 0.066 174.960 174.900 -0.010 0.000 1.060 33 G CA -0.106 44.987 45.100 -0.011 0.000 0.833 33 G HN 0.633 nan 8.290 nan 0.000 0.498 34 I N 0.057 120.620 120.570 -0.010 0.000 2.529 34 I HA 0.368 4.539 4.170 0.002 0.000 0.284 34 I C 0.666 176.777 176.117 -0.011 0.000 1.082 34 I CA -0.485 60.809 61.300 -0.010 0.000 1.406 34 I CB 0.652 38.646 38.000 -0.011 0.000 1.405 34 I HN 0.273 nan 8.210 nan 0.000 0.548 35 E N 6.773 126.967 120.200 -0.011 0.000 2.229 35 E HA 0.379 4.731 4.350 0.002 0.000 0.283 35 E C -1.018 175.573 176.600 -0.015 0.000 1.030 35 E CA -0.612 55.781 56.400 -0.012 0.000 0.836 35 E CB 1.165 30.858 29.700 -0.011 0.000 1.068 35 E HN 0.490 nan 8.360 nan 0.000 0.401 36 V N 1.100 121.004 119.914 -0.017 0.000 3.046 36 V HA 0.325 4.446 4.120 0.002 0.000 0.316 36 V C 0.991 177.068 176.094 -0.029 0.000 1.104 36 V CA -0.830 61.457 62.300 -0.020 0.000 1.006 36 V CB 1.408 33.223 31.823 -0.012 0.000 1.058 36 V HN 0.541 nan 8.190 nan 0.000 0.440 37 V N 0.640 120.529 119.914 -0.041 0.000 2.295 37 V HA -0.010 4.112 4.120 0.002 0.000 0.246 37 V C 0.945 177.023 176.094 -0.027 0.000 1.049 37 V CA 2.498 64.758 62.300 -0.067 0.000 1.024 37 V CB -0.886 30.860 31.823 -0.128 0.000 0.648 37 V HN 1.046 nan 8.190 nan 0.000 0.447 38 N N -1.462 117.236 118.700 -0.003 0.000 2.396 38 N HA 0.667 5.409 4.740 0.002 0.000 0.275 38 N C -1.250 174.265 175.510 0.008 0.000 1.218 38 N CA 0.288 53.342 53.050 0.007 0.000 0.812 38 N CB 2.183 40.683 38.487 0.022 0.000 1.592 38 N HN 0.275 nan 8.380 nan 0.000 0.480 39 A N 0.332 123.156 122.820 0.007 0.000 2.556 39 A HA 0.794 5.115 4.320 0.002 0.000 0.294 39 A C -1.275 176.314 177.584 0.008 0.000 1.091 39 A CA -0.492 51.550 52.037 0.007 0.000 0.704 39 A CB 1.253 20.255 19.000 0.004 0.000 1.300 39 A HN 0.466 nan 8.150 nan 0.000 0.406 40 T N 1.155 115.716 114.554 0.010 0.000 2.848 40 T HA 0.496 4.847 4.350 0.002 0.000 0.285 40 T C -0.521 174.188 174.700 0.015 0.000 0.995 40 T CA -0.300 61.806 62.100 0.011 0.000 0.970 40 T CB 1.522 70.396 68.868 0.009 0.000 0.976 40 T HN 0.745 nan 8.240 nan 0.000 0.441 41 E N 1.555 121.764 120.200 0.014 0.000 2.392 41 E HA 0.212 4.563 4.350 0.002 0.000 0.264 41 E C 1.096 177.716 176.600 0.033 0.000 1.024 41 E CA 0.132 56.545 56.400 0.020 0.000 0.903 41 E CB 0.650 30.358 29.700 0.014 0.000 0.963 41 E HN 0.744 nan 8.360 nan 0.000 0.432 42 T N 0.072 114.664 114.554 0.063 0.000 2.985 42 T HA 0.216 4.567 4.350 0.002 0.000 0.254 42 T C 0.212 175.007 174.700 0.158 0.000 1.021 42 T CA -0.229 61.937 62.100 0.111 0.000 0.957 42 T CB 0.221 69.211 68.868 0.202 0.000 1.047 42 T HN 0.138 nan 8.240 nan 0.000 0.511 43 V N 2.680 122.660 119.914 0.109 0.000 2.350 43 V HA 0.501 4.623 4.120 0.002 0.000 0.276 43 V C -0.129 175.989 176.094 0.040 0.000 1.028 43 V CA -0.925 61.430 62.300 0.091 0.000 0.860 43 V CB 1.076 32.913 31.823 0.024 0.000 0.990 43 V HN 0.344 nan 8.190 nan 0.000 0.453 44 E N 3.536 123.758 120.200 0.036 0.000 2.290 44 E HA 0.259 4.611 4.350 0.002 0.000 0.277 44 E C 0.925 177.532 176.600 0.011 0.000 1.035 44 E CA 0.324 56.732 56.400 0.015 0.000 0.873 44 E CB 1.191 30.894 29.700 0.005 0.000 1.029 44 E HN 0.823 nan 8.360 nan 0.000 0.419 45 T N -0.509 114.050 114.554 0.009 0.000 3.004 45 T HA 0.148 4.500 4.350 0.002 0.000 0.266 45 T C 0.297 175.007 174.700 0.017 0.000 0.986 45 T CA -0.313 61.793 62.100 0.012 0.000 0.902 45 T CB 0.098 68.970 68.868 0.008 0.000 1.118 45 T HN 0.304 nan 8.240 nan 0.000 0.522 46 T N 4.081 118.645 114.554 0.016 0.000 2.723 46 T HA 0.451 4.802 4.350 0.002 0.000 0.297 46 T C -0.378 174.340 174.700 0.031 0.000 0.925 46 T CA -0.430 61.682 62.100 0.021 0.000 1.030 46 T CB 0.628 69.505 68.868 0.015 0.000 0.905 46 T HN 0.348 nan 8.240 nan 0.000 0.502 47 N N 2.931 121.660 118.700 0.048 0.000 2.443 47 N HA 0.411 5.153 4.740 0.002 0.000 0.295 47 N C -0.889 174.664 175.510 0.073 0.000 1.076 47 N CA -0.752 52.348 53.050 0.084 0.000 0.919 47 N CB 0.689 39.254 38.487 0.129 0.000 1.176 47 N HN 0.477 nan 8.380 nan 0.000 0.487 48 I N 2.801 123.418 120.570 0.078 0.000 2.312 48 I HA 0.198 4.369 4.170 0.002 0.000 0.290 48 I C 0.685 176.832 176.117 0.050 0.000 1.008 48 I CA -0.503 60.829 61.300 0.053 0.000 1.226 48 I CB 1.231 39.254 38.000 0.039 0.000 1.371 48 I HN 0.414 nan 8.210 nan 0.000 0.468 49 K N 6.573 126.994 120.400 0.034 0.000 3.025 49 K HA 0.174 4.495 4.320 0.002 0.000 0.260 49 K C -0.398 176.201 176.600 -0.002 0.000 1.023 49 K CA 0.192 56.486 56.287 0.012 0.000 1.194 49 K CB -0.173 32.335 32.500 0.014 0.000 1.094 49 K HN 0.507 nan 8.250 nan 0.000 0.460 50 K N 0.527 120.933 120.400 0.010 0.000 2.512 50 K HA 0.399 4.721 4.320 0.002 0.000 0.263 50 K C -0.773 175.859 176.600 0.053 0.000 0.966 50 K CA -0.925 55.372 56.287 0.017 0.000 0.851 50 K CB 1.889 34.405 32.500 0.026 0.000 1.395 50 K HN -0.100 nan 8.250 nan 0.000 0.440 51 I N 1.971 122.571 120.570 0.050 0.000 2.291 51 I HA 0.094 4.265 4.170 0.002 0.000 0.292 51 I C -0.051 176.154 176.117 0.145 0.000 1.064 51 I CA -0.582 60.783 61.300 0.109 0.000 1.269 51 I CB 0.104 38.073 38.000 -0.051 0.000 1.418 51 I HN 0.562 nan 8.210 nan 0.000 0.485 52 c N 5.597 124.375 118.600 0.296 0.000 2.520 52 c HA 0.180 4.752 4.570 0.002 0.000 0.369 52 c C 1.805 176.034 174.090 0.231 0.000 1.244 52 c CA -0.273 56.184 56.329 0.214 0.000 1.677 52 c CB -0.877 41.728 42.510 0.159 0.000 2.324 52 c HN 0.854 nan 8.230 nan 0.000 0.557 53 T N -0.289 114.332 114.554 0.111 0.000 3.092 53 T HA 0.075 4.426 4.350 0.002 0.000 0.258 53 T C 0.398 175.135 174.700 0.061 0.000 1.031 53 T CA -0.099 62.042 62.100 0.069 0.000 0.925 53 T CB -0.045 68.829 68.868 0.010 0.000 1.036 53 T HN 0.751 nan 8.240 nan 0.000 0.544 54 Q N 0.924 120.763 119.800 0.066 0.000 2.300 54 Q HA 0.362 4.703 4.340 0.002 0.000 0.280 54 Q C 1.407 177.438 176.000 0.052 0.000 1.033 54 Q CA 1.321 57.153 55.803 0.048 0.000 0.903 54 Q CB -0.149 28.614 28.738 0.041 0.000 1.195 54 Q HN 0.648 nan 8.270 nan 0.000 0.386 55 G N 3.253 112.076 108.800 0.039 0.000 2.253 55 G HA2 -0.220 3.741 3.960 0.002 0.000 0.251 55 G HA3 -0.220 3.741 3.960 0.002 0.000 0.251 55 G C -0.128 174.796 174.900 0.039 0.000 0.998 55 G CA 0.251 45.373 45.100 0.037 0.000 0.621 55 G HN 0.534 nan 8.290 nan 0.000 0.524 56 K N 0.077 120.503 120.400 0.044 0.000 2.168 56 K HA 0.625 4.947 4.320 0.002 0.000 0.239 56 K C 0.204 176.819 176.600 0.024 0.000 0.999 56 K CA -0.796 55.513 56.287 0.036 0.000 0.900 56 K CB 1.012 33.535 32.500 0.038 0.000 1.111 56 K HN 0.246 nan 8.250 nan 0.000 0.452 57 R N 1.957 122.470 120.500 0.021 0.000 2.423 57 R HA 0.258 4.599 4.340 0.002 0.000 0.293 57 R C -2.282 174.030 176.300 0.021 0.000 1.196 57 R CA -1.589 54.526 56.100 0.024 0.000 1.262 57 R CB 0.917 31.236 30.300 0.031 0.000 1.116 57 R HN 0.360 nan 8.270 nan 0.000 0.566 58 P HA 0.185 nan 4.420 nan 0.000 0.284 58 P C -0.695 176.612 177.300 0.012 0.000 1.258 58 P CA -0.445 62.644 63.100 -0.018 0.000 0.824 58 P CB 1.656 33.328 31.700 -0.048 0.000 1.038 59 T N 1.549 116.098 114.554 -0.008 0.000 2.833 59 T HA 0.194 4.545 4.350 0.002 0.000 0.297 59 T C -0.758 173.876 174.700 -0.110 0.000 1.015 59 T CA -0.138 61.961 62.100 -0.002 0.000 0.963 59 T CB 0.248 69.132 68.868 0.027 0.000 0.955 59 T HN 0.287 nan 8.240 nan 0.000 0.449 60 D N 3.419 123.779 120.400 -0.067 0.000 2.380 60 D HA 0.223 4.864 4.640 0.002 0.000 0.230 60 D C 1.113 177.272 176.300 -0.235 0.000 1.154 60 D CA -0.484 53.440 54.000 -0.127 0.000 0.859 60 D CB 0.748 41.514 40.800 -0.057 0.000 1.045 60 D HN 0.413 nan 8.370 nan 0.000 0.495 61 L N 3.252 124.200 121.223 -0.459 0.000 2.201 61 L HA 0.053 4.394 4.340 0.002 0.000 0.212 61 L C 1.974 178.479 176.870 -0.609 0.000 1.105 61 L CA 0.743 55.064 54.840 -0.865 0.000 0.775 61 L CB -0.637 40.973 42.059 -0.748 0.000 0.913 61 L HN 0.707 nan 8.230 nan 0.000 0.440 62 G N 0.717 109.343 108.800 -0.290 0.000 2.629 62 G HA2 -0.452 3.509 3.960 0.002 0.000 0.313 62 G HA3 -0.452 3.509 3.960 0.002 0.000 0.313 62 G C 0.891 175.705 174.900 -0.143 0.000 1.217 62 G CA 0.614 45.627 45.100 -0.145 0.000 0.994 62 G HN 0.396 nan 8.290 nan 0.000 0.549 63 Q N 0.558 120.313 119.800 -0.076 0.000 2.436 63 Q HA 0.047 4.388 4.340 0.002 0.000 0.209 63 Q C 1.581 177.530 176.000 -0.086 0.000 0.965 63 Q CA 1.470 57.238 55.803 -0.058 0.000 0.910 63 Q CB -0.786 27.947 28.738 -0.008 0.000 0.980 63 Q HN 1.007 nan 8.270 nan 0.000 0.491 64 c N 2.286 120.792 118.600 -0.157 0.000 2.415 64 c HA 0.747 5.318 4.570 0.002 0.000 0.369 64 c C 0.953 174.878 174.090 -0.274 0.000 1.279 64 c CA -0.222 55.991 56.329 -0.194 0.000 1.886 64 c CB -0.051 42.314 42.510 -0.241 0.000 2.468 64 c HN 0.524 nan 8.230 nan 0.000 0.553 65 G N 4.911 113.595 108.800 -0.194 0.000 2.444 65 G HA2 0.390 4.351 3.960 0.002 0.000 0.268 65 G HA3 0.390 4.351 3.960 0.002 0.000 0.268 65 G C 0.515 175.256 174.900 -0.264 0.000 1.203 65 G CA -0.501 44.472 45.100 -0.212 0.000 0.835 65 G HN 0.947 nan 8.290 nan 0.000 0.543 66 L N 1.905 122.954 121.223 -0.290 0.000 2.043 66 L HA -0.083 4.258 4.340 0.002 0.000 0.212 66 L C 2.590 179.287 176.870 -0.289 0.000 1.075 66 L CA 1.634 56.293 54.840 -0.302 0.000 0.752 66 L CB -0.388 41.508 42.059 -0.272 0.000 0.891 66 L HN 0.587 nan 8.230 nan 0.000 0.432 67 L N -1.272 119.724 121.223 -0.379 0.000 2.291 67 L HA -0.017 4.325 4.340 0.002 0.000 0.214 67 L C 2.414 179.042 176.870 -0.403 0.000 1.120 67 L CA 0.745 55.235 54.840 -0.584 0.000 0.799 67 L CB -1.226 40.192 42.059 -1.068 0.000 0.925 67 L HN 0.438 nan 8.230 nan 0.000 0.446 68 G N 0.213 108.876 108.800 -0.228 0.000 2.443 68 G HA2 -0.258 3.703 3.960 0.002 0.000 0.219 68 G HA3 -0.258 3.703 3.960 0.002 0.000 0.219 68 G C 1.698 176.560 174.900 -0.062 0.000 1.131 68 G CA 1.174 46.216 45.100 -0.097 0.000 0.775 68 G HN 0.451 nan 8.290 nan 0.000 0.547 69 T N -0.510 114.006 114.554 -0.064 0.000 2.977 69 T HA 0.037 4.388 4.350 0.002 0.000 0.271 69 T C 2.233 176.954 174.700 0.035 0.000 1.105 69 T CA 0.960 63.088 62.100 0.046 0.000 1.116 69 T CB -0.180 68.780 68.868 0.154 0.000 0.878 69 T HN 0.241 nan 8.240 nan 0.000 0.509 70 L N 0.170 121.363 121.223 -0.051 0.000 2.354 70 L HA 0.343 4.684 4.340 0.002 0.000 0.212 70 L C 2.530 179.331 176.870 -0.115 0.000 1.091 70 L CA 0.603 55.400 54.840 -0.073 0.000 0.828 70 L CB -0.288 41.704 42.059 -0.111 0.000 0.973 70 L HN 0.374 nan 8.230 nan 0.000 0.461 71 I N -3.829 116.637 120.570 -0.174 0.000 3.616 71 I HA 0.442 4.613 4.170 0.002 0.000 0.296 71 I C 1.070 177.136 176.117 -0.086 0.000 1.226 71 I CA 0.476 61.596 61.300 -0.300 0.000 1.394 71 I CB 0.082 37.573 38.000 -0.848 0.000 1.171 71 I HN 0.129 nan 8.210 nan 0.000 0.442 72 G N 3.649 112.455 108.800 0.011 0.000 2.452 72 G HA2 -0.126 3.836 3.960 0.002 0.000 0.275 72 G HA3 -0.126 3.836 3.960 0.002 0.000 0.275 72 G C -2.552 172.414 174.900 0.109 0.000 1.131 72 G CA -0.314 44.827 45.100 0.069 0.000 1.031 72 G HN 0.348 nan 8.290 nan 0.000 0.511 73 P HA 0.245 nan 4.420 nan 0.000 0.274 73 P C -1.694 175.603 177.300 -0.006 0.000 1.237 73 P CA -1.557 61.542 63.100 -0.001 0.000 0.793 73 P CB 0.938 32.679 31.700 0.068 0.000 0.977 74 P HA -0.228 nan 4.420 nan 0.000 0.218 74 P C 1.373 178.683 177.300 0.017 0.000 1.152 74 P CA 1.947 65.040 63.100 -0.011 0.000 0.857 74 P CB -0.260 31.428 31.700 -0.020 0.000 0.787 75 Q N -2.007 117.808 119.800 0.024 0.000 2.291 75 Q HA -0.074 4.267 4.340 0.002 0.000 0.205 75 Q C 1.476 177.536 176.000 0.100 0.000 0.970 75 Q CA 1.130 56.961 55.803 0.046 0.000 0.876 75 Q CB -1.019 27.734 28.738 0.026 0.000 0.935 75 Q HN 0.281 nan 8.270 nan 0.000 0.455 76 c N 0.569 119.228 118.600 0.099 0.000 3.000 76 c HA 0.183 4.754 4.570 0.002 0.000 0.286 76 c C 1.079 175.255 174.090 0.142 0.000 1.343 76 c CA -0.697 55.735 56.329 0.171 0.000 1.742 76 c CB -0.318 42.252 42.510 0.100 0.000 2.200 76 c HN 0.422 nan 8.230 nan 0.000 0.621 77 D N 1.169 121.610 120.400 0.068 0.000 2.221 77 D HA -0.118 4.523 4.640 0.002 0.000 0.204 77 D C 1.900 178.177 176.300 -0.038 0.000 0.982 77 D CA 1.308 55.319 54.000 0.018 0.000 0.857 77 D CB -0.040 40.760 40.800 -0.000 0.000 0.934 77 D HN 0.547 nan 8.370 nan 0.000 0.475 78 Q N -0.990 118.739 119.800 -0.119 0.000 2.246 78 Q HA 0.101 4.443 4.340 0.002 0.000 0.202 78 Q C 0.113 175.682 176.000 -0.718 0.000 0.883 78 Q CA 0.039 55.599 55.803 -0.406 0.000 0.952 78 Q CB 0.365 28.771 28.738 -0.553 0.000 1.078 78 Q HN 0.362 nan 8.270 nan 0.000 0.493 79 F N -0.918 119.039 119.950 0.012 0.000 2.802 79 F HA 0.203 4.731 4.527 0.002 0.000 0.346 79 F C 1.176 177.056 175.800 0.134 0.000 1.229 79 F CA -0.110 57.915 58.000 0.042 0.000 1.142 79 F CB 0.395 39.340 39.000 -0.091 0.000 1.146 79 F HN -0.079 nan 8.300 nan 0.000 0.510 80 L N -0.100 121.237 121.223 0.191 0.000 2.201 80 L HA -0.023 4.318 4.340 0.002 0.000 0.212 80 L C 0.351 177.315 176.870 0.157 0.000 1.105 80 L CA 1.596 56.526 54.840 0.150 0.000 0.775 80 L CB -0.060 42.044 42.059 0.074 0.000 0.913 80 L HN 0.149 nan 8.230 nan 0.000 0.440 81 E N -0.023 120.275 120.200 0.164 0.000 3.117 81 E HA 0.190 4.541 4.350 0.002 0.000 0.262 81 E C -1.034 175.647 176.600 0.134 0.000 1.202 81 E CA -0.352 56.105 56.400 0.095 0.000 0.853 81 E CB 0.793 30.518 29.700 0.043 0.000 1.426 81 E HN 0.092 nan 8.360 nan 0.000 0.387 82 F N -0.491 119.507 119.950 0.079 0.000 2.377 82 F HA 0.713 5.241 4.527 0.002 0.000 0.328 82 F C 0.123 175.961 175.800 0.062 0.000 1.094 82 F CA -0.918 57.136 58.000 0.089 0.000 1.093 82 F CB 1.501 40.601 39.000 0.167 0.000 1.214 82 F HN -0.015 nan 8.300 nan 0.000 0.518 83 S N 1.791 117.563 115.700 0.120 0.000 2.779 83 S HA 0.682 5.153 4.470 0.002 0.000 0.293 83 S C -1.078 173.591 174.600 0.114 0.000 1.150 83 S CA -0.141 58.068 58.200 0.016 0.000 1.057 83 S CB 0.364 63.565 63.200 0.002 0.000 1.021 83 S HN 1.188 nan 8.310 nan 0.000 0.485 84 S N 2.800 118.567 115.700 0.110 0.000 2.625 84 S HA 0.553 5.024 4.470 0.002 0.000 0.271 84 S C -0.685 173.949 174.600 0.057 0.000 1.161 84 S CA -0.608 57.657 58.200 0.108 0.000 0.820 84 S CB 1.499 64.799 63.200 0.166 0.000 1.137 84 S HN 0.611 nan 8.310 nan 0.000 0.470 85 D N -0.471 119.950 120.400 0.034 0.000 2.433 85 D HA 0.297 4.938 4.640 0.002 0.000 0.211 85 D C 0.011 176.308 176.300 -0.005 0.000 1.114 85 D CA -0.022 53.988 54.000 0.016 0.000 0.837 85 D CB 0.153 40.964 40.800 0.019 0.000 0.984 85 D HN 0.353 nan 8.370 nan 0.000 0.505 86 L N 1.092 122.300 121.223 -0.025 0.000 2.518 86 L HA 0.434 4.775 4.340 0.002 0.000 0.262 86 L C -1.626 175.179 176.870 -0.108 0.000 0.982 86 L CA -0.585 54.193 54.840 -0.104 0.000 0.873 86 L CB 1.394 43.345 42.059 -0.180 0.000 1.198 86 L HN -0.097 nan 8.230 nan 0.000 0.427 87 I N 5.510 126.019 120.570 -0.102 0.000 2.325 87 I HA 0.352 4.523 4.170 0.002 0.000 0.291 87 I C -0.547 175.456 176.117 -0.190 0.000 1.019 87 I CA -0.277 60.948 61.300 -0.125 0.000 1.302 87 I CB 1.192 39.145 38.000 -0.079 0.000 1.401 87 I HN 0.443 nan 8.210 nan 0.000 0.485 88 I N 6.547 126.986 120.570 -0.219 0.000 2.355 88 I HA 0.251 4.422 4.170 0.002 0.000 0.288 88 I C 0.110 176.085 176.117 -0.236 0.000 0.999 88 I CA -0.211 60.959 61.300 -0.217 0.000 1.163 88 I CB 1.024 38.903 38.000 -0.202 0.000 1.316 88 I HN 0.512 nan 8.210 nan 0.000 0.454 89 E N 5.952 126.027 120.200 -0.209 0.000 2.301 89 E HA 0.497 4.848 4.350 0.002 0.000 0.275 89 E C -0.429 176.068 176.600 -0.171 0.000 1.030 89 E CA -0.845 55.428 56.400 -0.211 0.000 0.852 89 E CB 1.155 30.744 29.700 -0.184 0.000 1.060 89 E HN 0.306 nan 8.360 nan 0.000 0.401 90 R N 1.707 122.104 120.500 -0.171 0.000 2.832 90 R HA 0.283 4.625 4.340 0.002 0.000 0.271 90 R C 0.803 177.037 176.300 -0.109 0.000 0.996 90 R CA -0.690 55.331 56.100 -0.130 0.000 0.977 90 R CB 0.892 31.116 30.300 -0.127 0.000 1.168 90 R HN 0.532 nan 8.270 nan 0.000 0.482 91 R N 1.309 121.759 120.500 -0.083 0.000 2.127 91 R HA -0.130 4.211 4.340 0.002 0.000 0.238 91 R C 1.230 177.492 176.300 -0.063 0.000 1.134 91 R CA 1.860 57.920 56.100 -0.067 0.000 0.975 91 R CB 0.258 30.527 30.300 -0.052 0.000 0.865 91 R HN 0.576 nan 8.270 nan 0.000 0.447 92 E N -0.219 119.942 120.200 -0.064 0.000 2.476 92 E HA 0.029 4.380 4.350 0.002 0.000 0.191 92 E C 0.111 176.673 176.600 -0.064 0.000 1.064 92 E CA 0.239 56.607 56.400 -0.054 0.000 0.866 92 E CB 0.201 29.875 29.700 -0.044 0.000 0.952 92 E HN 0.285 nan 8.360 nan 0.000 0.492 93 G N 1.512 110.258 108.800 -0.089 0.000 2.403 93 G HA2 0.338 4.299 3.960 0.002 0.000 0.259 93 G HA3 0.338 4.299 3.960 0.002 0.000 0.259 93 G C -0.184 174.666 174.900 -0.083 0.000 1.244 93 G CA 0.149 45.184 45.100 -0.108 0.000 0.849 93 G HN 0.207 nan 8.290 nan 0.000 0.532 94 T N -0.746 113.769 114.554 -0.065 0.000 2.893 94 T HA 0.434 4.785 4.350 0.002 0.000 0.293 94 T C -0.065 174.621 174.700 -0.023 0.000 1.027 94 T CA -0.871 61.210 62.100 -0.032 0.000 0.988 94 T CB 2.550 71.416 68.868 -0.004 0.000 1.043 94 T HN 0.296 nan 8.240 nan 0.000 0.461 95 D N 1.005 121.405 120.400 0.001 0.000 2.327 95 D HA 0.172 4.814 4.640 0.002 0.000 0.205 95 D C 0.828 177.209 176.300 0.134 0.000 0.989 95 D CA 0.666 54.677 54.000 0.020 0.000 0.873 95 D CB 0.363 41.159 40.800 -0.006 0.000 0.955 95 D HN 0.715 nan 8.370 nan 0.000 0.515 96 I N -1.903 118.768 120.570 0.168 0.000 2.934 96 I HA 0.319 4.490 4.170 0.002 0.000 0.306 96 I C 0.913 177.148 176.117 0.195 0.000 1.110 96 I CA -1.038 60.433 61.300 0.284 0.000 1.019 96 I CB 1.826 40.016 38.000 0.316 0.000 1.227 96 I HN -0.170 nan 8.210 nan 0.000 0.434 97 c N 0.691 119.406 118.600 0.192 0.000 2.393 97 c HA 0.348 4.919 4.570 0.002 0.000 0.332 97 c C 0.988 175.161 174.090 0.138 0.000 1.423 97 c CA -0.053 56.320 56.329 0.074 0.000 2.097 97 c CB -0.933 41.539 42.510 -0.063 0.000 2.274 97 c HN 0.740 nan 8.230 nan 0.000 0.570 98 Y N 3.986 124.329 120.300 0.071 0.000 2.411 98 Y HA 0.448 4.999 4.550 0.002 0.000 0.333 98 Y C -2.293 173.697 175.900 0.149 0.000 1.186 98 Y CA -1.705 56.473 58.100 0.129 0.000 1.381 98 Y CB 0.185 38.756 38.460 0.186 0.000 1.273 98 Y HN 0.177 nan 8.280 nan 0.000 0.546 99 P HA 0.321 nan 4.420 nan 0.000 0.267 99 P C -0.431 176.912 177.300 0.072 0.000 1.200 99 P CA 0.747 63.810 63.100 -0.062 0.000 0.772 99 P CB 0.619 32.206 31.700 -0.189 0.000 0.855 100 G N 0.911 109.747 108.800 0.061 0.000 2.369 100 G HA2 0.400 4.361 3.960 0.002 0.000 0.295 100 G HA3 0.400 4.361 3.960 0.002 0.000 0.295 100 G C -1.758 173.173 174.900 0.053 0.000 1.298 100 G CA -0.817 44.308 45.100 0.041 0.000 0.940 100 G HN 0.796 nan 8.290 nan 0.000 0.536 101 R N -1.677 118.824 120.500 0.002 0.000 2.716 101 R HA 0.723 5.064 4.340 0.002 0.000 0.271 101 R C -1.624 174.665 176.300 -0.018 0.000 1.028 101 R CA -1.069 55.070 56.100 0.065 0.000 0.883 101 R CB 0.842 31.186 30.300 0.072 0.000 1.250 101 R HN 0.430 nan 8.270 nan 0.000 0.465 102 F N 1.472 121.426 119.950 0.006 0.000 2.396 102 F HA 0.247 4.775 4.527 0.002 0.000 0.343 102 F C 0.850 176.664 175.800 0.023 0.000 1.104 102 F CA 0.123 58.124 58.000 0.003 0.000 1.161 102 F CB 1.726 40.726 39.000 0.001 0.000 1.146 102 F HN 0.527 nan 8.300 nan 0.000 0.522 103 T N 0.590 115.232 114.554 0.147 0.000 2.901 103 T HA 0.140 4.492 4.350 0.002 0.000 0.301 103 T C 0.328 175.249 174.700 0.369 0.000 1.012 103 T CA -0.627 61.587 62.100 0.190 0.000 1.135 103 T CB 0.297 69.265 68.868 0.168 0.000 0.936 103 T HN 0.733 nan 8.240 nan 0.000 0.539 104 N N 1.512 120.381 118.700 0.281 0.000 2.727 104 N HA -0.225 4.516 4.740 0.002 0.000 0.249 104 N C 1.290 177.020 175.510 0.367 0.000 1.048 104 N CA 0.799 54.042 53.050 0.323 0.000 0.714 104 N CB -0.490 38.203 38.487 0.343 0.000 0.959 104 N HN 0.993 nan 8.380 nan 0.000 0.544 105 E N 0.188 120.529 120.200 0.234 0.000 2.118 105 E HA -0.252 4.099 4.350 0.002 0.000 0.195 105 E C 1.482 178.070 176.600 -0.021 0.000 0.992 105 E CA 1.388 57.844 56.400 0.094 0.000 0.804 105 E CB -0.106 29.636 29.700 0.070 0.000 0.741 105 E HN 0.392 nan 8.360 nan 0.000 0.458 106 E N 0.933 121.148 120.200 0.025 0.000 2.158 106 E HA -0.033 4.318 4.350 0.002 0.000 0.191 106 E C 1.976 178.575 176.600 -0.001 0.000 0.982 106 E CA 1.080 57.472 56.400 -0.013 0.000 0.823 106 E CB -0.048 29.655 29.700 0.005 0.000 0.766 106 E HN 0.226 nan 8.360 nan 0.000 0.468 107 S N 0.250 116.003 115.700 0.089 0.000 2.370 107 S HA -0.155 4.316 4.470 0.002 0.000 0.226 107 S C 1.685 176.294 174.600 0.014 0.000 1.033 107 S CA 1.067 59.351 58.200 0.140 0.000 1.011 107 S CB -0.319 63.082 63.200 0.335 0.000 0.852 107 S HN 0.247 nan 8.310 nan 0.000 0.457 108 L N 1.824 122.959 121.223 -0.146 0.000 2.109 108 L HA 0.068 4.409 4.340 0.002 0.000 0.207 108 L C 2.248 178.881 176.870 -0.395 0.000 1.086 108 L CA 1.523 56.019 54.840 -0.573 0.000 0.760 108 L CB -0.453 41.002 42.059 -1.007 0.000 0.910 108 L HN 0.120 nan 8.230 nan 0.000 0.437 109 R N -1.003 119.324 120.500 -0.287 0.000 2.081 109 R HA -0.185 4.156 4.340 0.002 0.000 0.235 109 R C 2.220 178.409 176.300 -0.186 0.000 1.131 109 R CA 1.846 57.803 56.100 -0.238 0.000 0.960 109 R CB -0.340 29.846 30.300 -0.190 0.000 0.856 109 R HN 0.537 nan 8.270 nan 0.000 0.436 110 Q N 0.194 119.910 119.800 -0.140 0.000 2.119 110 Q HA -0.102 4.239 4.340 0.002 0.000 0.201 110 Q C 2.129 178.045 176.000 -0.141 0.000 0.972 110 Q CA 1.197 56.936 55.803 -0.108 0.000 0.847 110 Q CB -0.030 28.676 28.738 -0.054 0.000 0.903 110 Q HN 0.379 nan 8.270 nan 0.000 0.433 111 I N 0.306 120.771 120.570 -0.176 0.000 2.252 111 I HA -0.273 3.899 4.170 0.002 0.000 0.245 111 I C 2.003 177.873 176.117 -0.412 0.000 1.102 111 I CA 1.021 62.170 61.300 -0.252 0.000 1.385 111 I CB -0.133 37.746 38.000 -0.202 0.000 1.064 111 I HN 0.199 nan 8.210 nan 0.000 0.414 112 L N 0.056 121.074 121.223 -0.341 0.000 2.156 112 L HA -0.120 4.221 4.340 0.002 0.000 0.208 112 L C 2.679 179.435 176.870 -0.190 0.000 1.095 112 L CA 1.050 55.713 54.840 -0.295 0.000 0.770 112 L CB -0.462 41.489 42.059 -0.180 0.000 0.914 112 L HN 0.144 nan 8.230 nan 0.000 0.439 113 R N 0.495 120.896 120.500 -0.164 0.000 2.152 113 R HA -0.143 4.198 4.340 0.002 0.000 0.232 113 R C 1.803 178.041 176.300 -0.104 0.000 1.117 113 R CA 1.291 57.324 56.100 -0.112 0.000 0.981 113 R CB -0.147 30.089 30.300 -0.107 0.000 0.870 113 R HN 0.468 nan 8.270 nan 0.000 0.451 114 R N -0.016 120.393 120.500 -0.151 0.000 2.468 114 R HA 0.142 4.484 4.340 0.002 0.000 0.280 114 R C 1.293 177.479 176.300 -0.190 0.000 0.963 114 R CA 0.540 56.560 56.100 -0.133 0.000 1.083 114 R CB 0.348 30.584 30.300 -0.107 0.000 1.200 114 R HN -0.007 nan 8.270 nan 0.000 0.541 115 S N 0.083 115.614 115.700 -0.281 0.000 2.461 115 S HA 0.085 4.556 4.470 0.002 0.000 0.228 115 S C 1.647 176.151 174.600 -0.160 0.000 1.005 115 S CA 0.505 58.464 58.200 -0.402 0.000 0.942 115 S CB -0.096 62.725 63.200 -0.632 0.000 0.776 115 S HN 0.623 nan 8.310 nan 0.000 0.514 116 G N 0.499 109.237 108.800 -0.103 0.000 2.159 116 G HA2 0.243 4.204 3.960 0.002 0.000 0.256 116 G HA3 0.243 4.204 3.960 0.002 0.000 0.256 116 G C 0.982 175.805 174.900 -0.128 0.000 0.977 116 G CA 0.183 45.247 45.100 -0.060 0.000 0.652 116 G HN 1.936 nan 8.290 nan 0.000 0.531 117 G N -1.056 107.580 108.800 -0.273 0.000 2.655 117 G HA2 0.337 4.299 3.960 0.002 0.000 0.680 117 G HA3 0.337 4.299 3.960 0.002 0.000 0.680 117 G C -0.215 174.363 174.900 -0.537 0.000 1.302 117 G CA -0.124 44.469 45.100 -0.844 0.000 0.872 117 G HN 1.987 nan 8.290 nan 0.000 0.540 118 I N -2.281 117.879 120.570 -0.684 0.000 2.608 118 I HA 0.874 5.045 4.170 0.002 0.000 0.295 118 I C 0.430 176.473 176.117 -0.123 0.000 1.049 118 I CA -0.792 60.379 61.300 -0.216 0.000 1.063 118 I CB 2.319 40.255 38.000 -0.106 0.000 1.248 118 I HN 1.231 nan 8.210 nan 0.000 0.424 119 G N 4.351 113.148 108.800 -0.004 0.000 2.416 119 G HA2 0.499 4.460 3.960 0.002 0.000 0.324 119 G HA3 0.499 4.460 3.960 0.002 0.000 0.324 119 G C -0.866 174.087 174.900 0.088 0.000 1.194 119 G CA -0.719 44.404 45.100 0.039 0.000 0.922 119 G HN 0.523 nan 8.290 nan 0.000 0.467 120 K N 1.149 121.588 120.400 0.066 0.000 2.123 120 K HA 0.455 4.776 4.320 0.002 0.000 0.259 120 K C -0.658 176.001 176.600 0.099 0.000 0.960 120 K CA -0.452 55.872 56.287 0.063 0.000 0.872 120 K CB 2.668 35.184 32.500 0.027 0.000 1.079 120 K HN 0.686 nan 8.250 nan 0.000 0.440 121 E N 0.533 120.800 120.200 0.112 0.000 2.308 121 E HA 0.127 4.478 4.350 0.002 0.000 0.275 121 E C -1.341 175.284 176.600 0.041 0.000 0.890 121 E CA -0.346 56.133 56.400 0.131 0.000 0.754 121 E CB 1.960 31.848 29.700 0.313 0.000 1.207 121 E HN 0.451 nan 8.360 nan 0.000 0.426 122 S N 3.764 119.478 115.700 0.023 0.000 2.533 122 S HA 0.086 4.557 4.470 0.002 0.000 0.282 122 S C 1.085 175.631 174.600 -0.090 0.000 1.304 122 S CA 0.021 58.199 58.200 -0.037 0.000 1.063 122 S CB 0.434 63.631 63.200 -0.004 0.000 0.881 122 S HN 0.640 nan 8.310 nan 0.000 0.493 123 M N 4.116 123.537 119.600 -0.298 0.000 2.447 123 M HA 0.170 4.651 4.480 0.002 0.000 0.264 123 M C 1.500 177.568 176.300 -0.386 0.000 1.095 123 M CA 0.803 55.758 55.300 -0.576 0.000 1.125 123 M CB -0.251 31.684 32.600 -1.109 0.000 1.389 123 M HN 0.963 nan 8.290 nan 0.000 0.459 124 G N 1.463 110.109 108.800 -0.255 0.000 2.248 124 G HA2 -0.238 3.723 3.960 0.002 0.000 0.263 124 G HA3 -0.238 3.723 3.960 0.002 0.000 0.263 124 G C -0.284 174.645 174.900 0.049 0.000 1.082 124 G CA -0.522 44.544 45.100 -0.057 0.000 0.863 124 G HN 0.439 nan 8.290 nan 0.000 0.495 125 F N 1.336 121.303 119.950 0.028 0.000 2.411 125 F HA 0.549 5.077 4.527 0.002 0.000 0.350 125 F C 1.210 176.870 175.800 -0.234 0.000 1.114 125 F CA -0.146 57.785 58.000 -0.116 0.000 1.135 125 F CB 1.636 40.591 39.000 -0.075 0.000 1.120 125 F HN 0.225 nan 8.300 nan 0.000 0.495 126 T N 0.062 114.511 114.554 -0.174 0.000 2.887 126 T HA 0.630 4.982 4.350 0.002 0.000 0.288 126 T C -1.202 173.251 174.700 -0.412 0.000 1.021 126 T CA -0.838 61.162 62.100 -0.166 0.000 1.000 126 T CB 1.690 70.554 68.868 -0.007 0.000 1.034 126 T HN 0.368 nan 8.240 nan 0.000 0.467 127 Y N 0.324 120.696 120.300 0.119 0.000 2.545 127 Y HA 0.680 5.231 4.550 0.002 0.000 0.348 127 Y C 0.296 176.224 175.900 0.048 0.000 1.002 127 Y CA -0.902 57.254 58.100 0.092 0.000 1.039 127 Y CB 2.636 41.168 38.460 0.120 0.000 1.271 127 Y HN 1.026 nan 8.280 nan 0.000 0.467 128 S N -0.362 115.440 115.700 0.171 0.000 2.540 128 S HA 0.648 5.119 4.470 0.002 0.000 0.275 128 S C 0.235 174.850 174.600 0.026 0.000 1.123 128 S CA -0.378 57.869 58.200 0.078 0.000 0.907 128 S CB 1.558 64.783 63.200 0.042 0.000 1.081 128 S HN 1.665 nan 8.310 nan 0.000 0.476 129 G N 1.358 110.155 108.800 -0.005 0.000 2.176 129 G HA2 -0.190 3.772 3.960 0.002 0.000 0.253 129 G HA3 -0.190 3.772 3.960 0.002 0.000 0.253 129 G C -0.089 174.748 174.900 -0.105 0.000 0.979 129 G CA 0.431 45.499 45.100 -0.053 0.000 0.641 129 G HN 1.788 nan 8.290 nan 0.000 0.530 130 I N -3.940 116.581 120.570 -0.082 0.000 3.191 130 I HA 0.828 5.000 4.170 0.002 0.000 0.313 130 I C 0.009 176.099 176.117 -0.045 0.000 1.193 130 I CA -1.945 59.282 61.300 -0.121 0.000 0.968 130 I CB 1.349 39.204 38.000 -0.241 0.000 1.262 130 I HN -0.056 nan 8.210 nan 0.000 0.456 131 R N 0.484 120.960 120.500 -0.041 0.000 2.500 131 R HA 0.504 4.846 4.340 0.002 0.000 0.275 131 R C 0.257 176.526 176.300 -0.051 0.000 1.051 131 R CA 0.195 56.267 56.100 -0.047 0.000 1.088 131 R CB 1.131 31.379 30.300 -0.086 0.000 1.063 131 R HN 0.898 nan 8.270 nan 0.000 0.511 132 T N -3.139 111.382 114.554 -0.056 0.000 3.058 132 T HA 0.002 4.353 4.350 0.002 0.000 0.278 132 T C 0.427 175.091 174.700 -0.059 0.000 0.974 132 T CA -0.504 61.557 62.100 -0.066 0.000 0.893 132 T CB 0.015 68.876 68.868 -0.011 0.000 1.138 132 T HN 0.609 nan 8.240 nan 0.000 0.529 133 N N 1.699 120.343 118.700 -0.094 0.000 2.376 133 N HA 0.235 4.976 4.740 0.002 0.000 0.249 133 N C 0.602 175.988 175.510 -0.207 0.000 1.140 133 N CA -0.483 52.508 53.050 -0.100 0.000 0.870 133 N CB -0.112 38.331 38.487 -0.073 0.000 1.124 133 N HN 0.402 nan 8.380 nan 0.000 0.505 134 G N -0.207 108.395 108.800 -0.329 0.000 2.313 134 G HA2 0.471 4.433 3.960 0.002 0.000 0.250 134 G HA3 0.471 4.433 3.960 0.002 0.000 0.250 134 G C -0.477 174.151 174.900 -0.452 0.000 1.281 134 G CA -0.017 44.687 45.100 -0.659 0.000 0.917 134 G HN 0.566 nan 8.290 nan 0.000 0.501 135 A N 1.981 124.557 122.820 -0.407 0.000 2.498 135 A HA 0.900 5.221 4.320 0.002 0.000 0.298 135 A C -0.221 177.348 177.584 -0.025 0.000 1.075 135 A CA -0.527 51.462 52.037 -0.079 0.000 0.714 135 A CB 2.340 21.316 19.000 -0.041 0.000 1.299 135 A HN 1.055 nan 8.150 nan 0.000 0.407 136 T N -0.805 113.859 114.554 0.183 0.000 2.909 136 T HA 0.475 4.827 4.350 0.002 0.000 0.299 136 T C 1.125 175.928 174.700 0.172 0.000 1.073 136 T CA 0.312 62.552 62.100 0.233 0.000 0.999 136 T CB 1.332 70.485 68.868 0.476 0.000 1.098 136 T HN 1.438 nan 8.240 nan 0.000 0.477 137 S N 2.352 118.137 115.700 0.142 0.000 2.481 137 S HA 0.074 4.545 4.470 0.002 0.000 0.231 137 S C 2.267 176.925 174.600 0.097 0.000 0.996 137 S CA 0.703 58.959 58.200 0.094 0.000 0.942 137 S CB -0.480 62.761 63.200 0.067 0.000 0.768 137 S HN 0.859 nan 8.310 nan 0.000 0.520 138 A N 0.445 123.355 122.820 0.149 0.000 2.015 138 A HA 0.075 4.396 4.320 0.002 0.000 0.219 138 A C 1.297 178.927 177.584 0.076 0.000 1.163 138 A CA 0.894 53.004 52.037 0.121 0.000 0.646 138 A CB -0.882 18.223 19.000 0.175 0.000 0.806 138 A HN 0.685 nan 8.150 nan 0.000 0.448 139 c N 1.772 120.414 118.600 0.070 0.000 2.566 139 c HA 0.457 5.028 4.570 0.002 0.000 0.300 139 c C 0.629 174.722 174.090 0.005 0.000 1.147 139 c CA -0.653 55.666 56.329 -0.018 0.000 1.644 139 c CB -1.294 41.127 42.510 -0.149 0.000 1.691 139 c HN 0.535 nan 8.230 nan 0.000 0.440 140 T N -0.858 113.703 114.554 0.012 0.000 2.832 140 T HA 0.358 4.710 4.350 0.002 0.000 0.296 140 T C 0.637 175.340 174.700 0.005 0.000 0.968 140 T CA -0.241 61.868 62.100 0.015 0.000 1.107 140 T CB 1.747 70.625 68.868 0.016 0.000 0.916 140 T HN 0.719 nan 8.240 nan 0.000 0.517 141 R N 1.068 121.573 120.500 0.009 0.000 2.576 141 R HA 0.249 4.590 4.340 0.002 0.000 0.237 141 R C -0.021 176.284 176.300 0.008 0.000 0.917 141 R CA 0.379 56.482 56.100 0.006 0.000 1.002 141 R CB 0.648 30.953 30.300 0.008 0.000 1.428 141 R HN 0.934 nan 8.270 nan 0.000 0.603 145 S N 0.285 115.996 115.700 0.020 0.000 2.516 145 S HA 0.574 5.045 4.470 0.002 0.000 0.282 145 S C 0.583 175.208 174.600 0.042 0.000 1.286 145 S CA 0.518 58.739 58.200 0.033 0.000 1.066 145 S CB 0.760 63.973 63.200 0.021 0.000 0.884 145 S HN 1.438 nan 8.310 nan 0.000 0.491 146 S N 2.716 118.460 115.700 0.073 0.000 3.121 146 S HA 0.858 5.330 4.470 0.002 0.000 0.324 146 S C -1.260 173.471 174.600 0.219 0.000 1.192 146 S CA -0.708 57.558 58.200 0.110 0.000 0.937 146 S CB 0.875 64.120 63.200 0.075 0.000 1.336 146 S HN 0.502 nan 8.310 nan 0.000 0.664 147 F N -0.535 119.409 119.950 -0.010 0.000 2.754 147 F HA 0.629 5.157 4.527 0.002 0.000 0.320 147 F C -1.664 174.104 175.800 -0.055 0.000 1.156 147 F CA -1.716 56.270 58.000 -0.023 0.000 0.950 147 F CB 0.715 39.782 39.000 0.113 0.000 1.388 147 F HN 0.713 nan 8.300 nan 0.000 0.485 148 Y N 2.146 121.976 120.300 -0.782 0.000 2.810 148 Y HA 0.253 4.804 4.550 0.002 0.000 0.332 148 Y C 1.357 177.152 175.900 -0.174 0.000 1.243 148 Y CA 0.699 58.498 58.100 -0.502 0.000 1.537 148 Y CB 0.362 38.404 38.460 -0.696 0.000 1.265 148 Y HN 0.640 nan 8.280 nan 0.000 0.572 149 A N 2.796 125.649 122.820 0.054 0.000 2.019 149 A HA -0.142 4.179 4.320 0.002 0.000 0.219 149 A C 1.645 179.272 177.584 0.072 0.000 1.164 149 A CA 1.437 53.513 52.037 0.065 0.000 0.644 149 A CB -0.149 18.878 19.000 0.044 0.000 0.805 149 A HN 0.784 nan 8.150 nan 0.000 0.449 150 E N -1.060 119.169 120.200 0.048 0.000 2.481 150 E HA 0.184 4.536 4.350 0.002 0.000 0.198 150 E C -0.224 176.405 176.600 0.048 0.000 1.027 150 E CA 0.143 56.560 56.400 0.028 0.000 0.900 150 E CB 0.241 29.931 29.700 -0.017 0.000 0.993 150 E HN 0.477 nan 8.360 nan 0.000 0.482 151 M N 0.694 120.359 119.600 0.108 0.000 2.535 151 M HA 0.393 4.875 4.480 0.002 0.000 0.314 151 M C -0.161 176.361 176.300 0.371 0.000 1.153 151 M CA -0.591 54.818 55.300 0.181 0.000 0.924 151 M CB 2.322 35.009 32.600 0.146 0.000 1.710 151 M HN -0.353 nan 8.290 nan 0.000 0.451 152 K N 1.280 121.836 120.400 0.260 0.000 2.244 152 K HA 0.338 4.660 4.320 0.002 0.000 0.260 152 K C -1.275 175.361 176.600 0.061 0.000 0.951 152 K CA -0.402 55.992 56.287 0.179 0.000 0.826 152 K CB 2.424 34.974 32.500 0.085 0.000 1.108 152 K HN 0.634 nan 8.250 nan 0.000 0.433 153 W N 6.162 127.238 121.300 -0.373 0.000 2.308 153 W HA 0.285 4.946 4.660 0.002 0.000 0.311 153 W C -0.980 175.355 176.519 -0.308 0.000 1.088 153 W CA -1.198 55.813 57.345 -0.558 0.000 1.309 153 W CB -0.078 28.712 29.460 -1.118 0.000 1.229 153 W HN 0.431 nan 8.180 nan 0.000 0.427 154 L N 7.690 129.065 121.223 0.255 0.000 2.275 154 L HA 0.421 4.762 4.340 0.002 0.000 0.288 154 L C -0.171 176.998 176.870 0.498 0.000 1.046 154 L CA -0.763 54.233 54.840 0.260 0.000 0.805 154 L CB 0.642 42.871 42.059 0.283 0.000 1.193 154 L HN 0.177 nan 8.230 nan 0.000 0.426 155 L N 1.093 122.526 121.223 0.350 0.000 2.257 155 L HA 0.538 4.879 4.340 0.002 0.000 0.257 155 L C 0.304 177.392 176.870 0.364 0.000 1.033 155 L CA -0.326 54.694 54.840 0.300 0.000 0.835 155 L CB 1.947 43.927 42.059 -0.132 0.000 1.398 155 L HN 0.456 nan 8.230 nan 0.000 0.429 156 S N 0.023 115.890 115.700 0.278 0.000 2.614 156 S HA 0.131 4.602 4.470 0.002 0.000 0.265 156 S C 0.917 175.514 174.600 -0.005 0.000 1.303 156 S CA -0.512 57.760 58.200 0.120 0.000 1.000 156 S CB 0.421 63.708 63.200 0.143 0.000 0.935 156 S HN 0.565 nan 8.310 nan 0.000 0.551 157 N N 2.241 120.919 118.700 -0.036 0.000 2.430 157 N HA -0.105 4.636 4.740 0.002 0.000 0.186 157 N C 0.661 176.144 175.510 -0.045 0.000 1.032 157 N CA 0.271 53.294 53.050 -0.045 0.000 0.893 157 N CB -0.616 37.845 38.487 -0.043 0.000 0.957 157 N HN 0.483 nan 8.380 nan 0.000 0.442 158 N N 0.699 119.397 118.700 -0.002 0.000 1.705 158 N HA -0.228 4.514 4.740 0.002 0.000 0.224 158 N C 0.286 175.820 175.510 0.040 0.000 1.357 158 N CA 0.815 53.880 53.050 0.024 0.000 0.861 158 N CB -0.603 37.896 38.487 0.019 0.000 1.357 158 N HN 0.298 nan 8.380 nan 0.000 0.672 159 A N 0.166 123.008 122.820 0.037 0.000 2.386 159 A HA 0.568 4.890 4.320 0.002 0.000 0.248 159 A C 0.602 178.240 177.584 0.090 0.000 1.082 159 A CA 0.049 52.112 52.037 0.044 0.000 0.789 159 A CB 0.478 19.491 19.000 0.021 0.000 1.025 159 A HN 0.288 nan 8.150 nan 0.000 0.490 160 A N 1.095 123.964 122.820 0.081 0.000 2.450 160 A HA 0.484 4.806 4.320 0.002 0.000 0.255 160 A C -0.307 177.367 177.584 0.150 0.000 1.096 160 A CA -0.177 51.932 52.037 0.120 0.000 0.778 160 A CB -0.272 18.775 19.000 0.078 0.000 1.031 160 A HN 0.868 nan 8.150 nan 0.000 0.494 161 F N 5.566 125.575 119.950 0.099 0.000 2.424 161 F HA 0.434 4.962 4.527 0.002 0.000 0.356 161 F C -1.585 174.253 175.800 0.063 0.000 1.110 161 F CA -1.855 56.214 58.000 0.115 0.000 1.161 161 F CB 1.128 40.245 39.000 0.196 0.000 1.115 161 F HN 0.425 nan 8.300 nan 0.000 0.507 162 P HA 0.045 nan 4.420 nan 0.000 0.275 162 P C -1.382 175.950 177.300 0.054 0.000 1.228 162 P CA -0.466 62.625 63.100 -0.015 0.000 0.786 162 P CB 1.034 32.661 31.700 -0.122 0.000 0.927 163 Q N 2.055 121.859 119.800 0.007 0.000 2.274 163 Q HA 0.274 4.615 4.340 0.002 0.000 0.280 163 Q C -0.671 175.222 176.000 -0.177 0.000 1.047 163 Q CA 0.976 56.737 55.803 -0.069 0.000 0.907 163 Q CB 0.062 28.763 28.738 -0.061 0.000 1.171 163 Q HN 0.439 nan 8.270 nan 0.000 0.381 164 M N 2.363 121.733 119.600 -0.383 0.000 2.518 164 M HA 0.513 4.995 4.480 0.002 0.000 0.300 164 M C -1.307 174.658 176.300 -0.558 0.000 1.175 164 M CA -0.343 54.655 55.300 -0.504 0.000 0.890 164 M CB 2.614 34.791 32.600 -0.704 0.000 1.710 164 M HN 0.593 nan 8.290 nan 0.000 0.453 165 T N 3.719 118.090 114.554 -0.305 0.000 2.881 165 T HA 0.564 4.915 4.350 0.002 0.000 0.291 165 T C -1.174 173.463 174.700 -0.105 0.000 0.990 165 T CA -0.939 61.053 62.100 -0.180 0.000 0.976 165 T CB 1.178 69.977 68.868 -0.115 0.000 0.970 165 T HN 0.369 nan 8.240 nan 0.000 0.438 166 K N 1.955 122.331 120.400 -0.039 0.000 2.397 166 K HA 0.824 5.145 4.320 0.002 0.000 0.253 166 K C -0.934 175.688 176.600 0.038 0.000 0.932 166 K CA -0.698 55.495 56.287 -0.158 0.000 0.795 166 K CB 2.585 34.734 32.500 -0.585 0.000 1.159 166 K HN 0.706 nan 8.250 nan 0.000 0.424 167 A N 2.557 125.471 122.820 0.156 0.000 2.365 167 A HA 0.687 5.008 4.320 0.002 0.000 0.318 167 A C -1.856 176.072 177.584 0.573 0.000 1.091 167 A CA -0.674 51.543 52.037 0.299 0.000 0.763 167 A CB 1.156 20.243 19.000 0.145 0.000 1.248 167 A HN 0.676 nan 8.150 nan 0.000 0.442 168 Y N 1.676 122.197 120.300 0.368 0.000 2.354 168 Y HA 0.598 5.149 4.550 0.002 0.000 0.330 168 Y C -0.260 175.735 175.900 0.157 0.000 1.011 168 Y CA -0.529 57.745 58.100 0.289 0.000 1.099 168 Y CB 1.357 40.002 38.460 0.308 0.000 1.179 168 Y HN 0.807 nan 8.280 nan 0.000 0.442 169 R N 4.394 124.604 120.500 -0.485 0.000 2.368 169 R HA 0.312 4.653 4.340 0.002 0.000 0.302 169 R C -0.857 175.004 176.300 -0.732 0.000 1.002 169 R CA -0.724 55.121 56.100 -0.426 0.000 0.929 169 R CB 0.740 30.919 30.300 -0.202 0.000 1.073 169 R HN 0.773 nan 8.270 nan 0.000 0.464 170 N N 5.041 123.534 118.700 -0.346 0.000 2.399 170 N HA 0.104 4.846 4.740 0.002 0.000 0.259 170 N C -1.986 173.491 175.510 -0.056 0.000 1.160 170 N CA -1.962 51.019 53.050 -0.115 0.000 0.946 170 N CB 1.309 39.856 38.487 0.100 0.000 1.156 170 N HN 0.405 nan 8.380 nan 0.000 0.489 171 P HA 0.126 nan 4.420 nan 0.000 0.255 171 P C 0.041 177.306 177.300 -0.059 0.000 1.248 171 P CA 0.292 63.361 63.100 -0.053 0.000 0.807 171 P CB 0.505 32.172 31.700 -0.055 0.000 1.150 172 R N 0.193 120.655 120.500 -0.064 0.000 2.549 172 R HA 0.269 4.610 4.340 0.002 0.000 0.259 172 R C 0.665 176.938 176.300 -0.046 0.000 1.095 172 R CA -0.522 55.484 56.100 -0.157 0.000 1.148 172 R CB -0.135 29.866 30.300 -0.498 0.000 1.181 172 R HN -0.112 nan 8.270 nan 0.000 0.571 173 N N 0.521 119.187 118.700 -0.056 0.000 2.336 173 N HA -0.009 4.732 4.740 0.002 0.000 0.189 173 N C -0.575 174.958 175.510 0.039 0.000 1.113 173 N CA 0.507 53.554 53.050 -0.005 0.000 0.858 173 N CB 0.301 38.779 38.487 -0.015 0.000 0.970 173 N HN 0.354 nan 8.380 nan 0.000 0.471 174 K N -0.601 119.844 120.400 0.076 0.000 2.482 174 K HA 0.515 4.836 4.320 0.002 0.000 0.257 174 K C -3.180 173.556 176.600 0.227 0.000 0.969 174 K CA -1.881 54.490 56.287 0.140 0.000 0.842 174 K CB 1.902 34.484 32.500 0.138 0.000 1.359 174 K HN -0.272 nan 8.250 nan 0.000 0.441 175 P HA -0.017 nan 4.420 nan 0.000 0.266 175 P C -0.870 176.396 177.300 -0.055 0.000 1.195 175 P CA -0.013 63.140 63.100 0.089 0.000 0.768 175 P CB 0.695 32.443 31.700 0.080 0.000 0.838 176 A N 3.561 126.299 122.820 -0.136 0.000 2.292 176 A HA 0.464 4.786 4.320 0.002 0.000 0.319 176 A C -0.608 176.783 177.584 -0.321 0.000 1.206 176 A CA -0.709 51.012 52.037 -0.527 0.000 0.835 176 A CB 0.365 19.123 19.000 -0.403 0.000 1.164 176 A HN 0.530 nan 8.150 nan 0.000 0.505 177 L N 4.533 125.492 121.223 -0.441 0.000 2.261 177 L HA 0.412 4.753 4.340 0.002 0.000 0.289 177 L C -0.706 176.132 176.870 -0.053 0.000 1.059 177 L CA -0.143 54.594 54.840 -0.171 0.000 0.816 177 L CB 0.299 42.230 42.059 -0.213 0.000 1.191 177 L HN 0.509 nan 8.230 nan 0.000 0.431 178 I N 6.582 127.239 120.570 0.145 0.000 2.321 178 I HA 0.350 4.521 4.170 0.002 0.000 0.291 178 I C -0.136 176.241 176.117 0.434 0.000 0.998 178 I CA -0.467 61.003 61.300 0.283 0.000 1.227 178 I CB 1.248 39.488 38.000 0.400 0.000 1.368 178 I HN 0.384 nan 8.210 nan 0.000 0.466 179 I N 6.409 127.183 120.570 0.341 0.000 2.441 179 I HA 0.483 4.655 4.170 0.002 0.000 0.295 179 I C -0.517 175.836 176.117 0.393 0.000 0.994 179 I CA -0.534 60.925 61.300 0.266 0.000 1.144 179 I CB 1.554 39.592 38.000 0.064 0.000 1.314 179 I HN 0.779 nan 8.210 nan 0.000 0.445 180 W N 3.811 125.204 121.300 0.156 0.000 3.075 180 W HA 0.830 5.491 4.660 0.002 0.000 0.334 180 W C -0.954 175.505 176.519 -0.101 0.000 1.243 180 W CA -1.117 56.210 57.345 -0.029 0.000 1.170 180 W CB 1.129 30.628 29.460 0.066 0.000 1.452 180 W HN 0.683 nan 8.180 nan 0.000 0.572 181 G N 0.652 109.286 108.800 -0.276 0.000 2.524 181 G HA2 0.628 4.590 3.960 0.002 0.000 0.310 181 G HA3 0.628 4.590 3.960 0.002 0.000 0.310 181 G C -2.170 172.455 174.900 -0.458 0.000 1.279 181 G CA -1.092 43.617 45.100 -0.652 0.000 0.974 181 G HN 0.628 nan 8.290 nan 0.000 0.484 182 V N 2.596 122.249 119.914 -0.436 0.000 2.384 182 V HA 0.299 4.420 4.120 0.002 0.000 0.287 182 V C -0.164 175.661 176.094 -0.449 0.000 1.020 182 V CA -0.877 61.217 62.300 -0.344 0.000 0.850 182 V CB 1.219 32.892 31.823 -0.249 0.000 0.987 182 V HN 0.837 nan 8.190 nan 0.000 0.436 183 H N 5.739 124.511 119.070 -0.497 0.000 2.652 183 H HA 0.328 4.885 4.556 0.002 0.000 0.298 183 H C -0.827 174.320 175.328 -0.300 0.000 1.076 183 H CA -0.626 55.194 56.048 -0.379 0.000 1.360 183 H CB 0.546 30.099 29.762 -0.348 0.000 1.421 183 H HN 0.691 nan 8.280 nan 0.000 0.464 184 H N 4.121 122.924 119.070 -0.444 0.000 2.640 184 H HA 0.120 4.677 4.556 0.002 0.000 0.297 184 H C 0.272 175.319 175.328 -0.469 0.000 1.073 184 H CA -0.566 55.281 56.048 -0.335 0.000 1.305 184 H CB 1.097 30.775 29.762 -0.140 0.000 1.404 184 H HN 0.538 nan 8.280 nan 0.000 0.459 185 S N 1.786 117.328 115.700 -0.264 0.000 2.596 185 S HA -0.076 4.396 4.470 0.002 0.000 0.260 185 S C 1.630 176.265 174.600 0.058 0.000 1.336 185 S CA -0.475 57.695 58.200 -0.051 0.000 0.993 185 S CB 1.177 64.462 63.200 0.142 0.000 0.923 185 S HN 0.722 nan 8.310 nan 0.000 0.567 186 E N 0.822 121.092 120.200 0.117 0.000 2.152 186 E HA -0.036 4.315 4.350 0.002 0.000 0.192 186 E C 0.475 177.116 176.600 0.069 0.000 0.983 186 E CA 0.785 57.239 56.400 0.089 0.000 0.818 186 E CB 0.152 29.912 29.700 0.101 0.000 0.758 186 E HN 0.596 nan 8.360 nan 0.000 0.467 187 S N -2.802 112.945 115.700 0.078 0.000 2.656 187 S HA 0.309 4.780 4.470 0.002 0.000 0.273 187 S C 0.816 175.461 174.600 0.075 0.000 1.168 187 S CA -0.325 57.914 58.200 0.065 0.000 0.817 187 S CB 1.220 64.453 63.200 0.056 0.000 1.146 187 S HN -0.146 nan 8.310 nan 0.000 0.475 188 V N 1.791 121.744 119.914 0.064 0.000 2.358 188 V HA -0.126 3.995 4.120 0.002 0.000 0.246 188 V C 2.930 179.069 176.094 0.074 0.000 1.047 188 V CA 2.347 64.689 62.300 0.069 0.000 1.035 188 V CB -1.408 30.448 31.823 0.055 0.000 0.658 188 V HN 1.038 nan 8.190 nan 0.000 0.452 189 S N -0.796 114.941 115.700 0.061 0.000 2.447 189 S HA -0.151 4.321 4.470 0.002 0.000 0.233 189 S C 1.816 176.452 174.600 0.060 0.000 1.006 189 S CA 1.067 59.300 58.200 0.055 0.000 0.957 189 S CB -0.311 62.913 63.200 0.041 0.000 0.773 189 S HN 0.617 nan 8.310 nan 0.000 0.507 190 E N 1.357 121.603 120.200 0.075 0.000 2.072 190 E HA -0.172 4.179 4.350 0.002 0.000 0.191 190 E C 2.247 178.914 176.600 0.111 0.000 0.985 190 E CA 1.101 57.554 56.400 0.088 0.000 0.801 190 E CB -0.297 29.475 29.700 0.119 0.000 0.750 190 E HN 0.774 nan 8.360 nan 0.000 0.452 191 Q N 0.232 120.130 119.800 0.163 0.000 2.084 191 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 191 Q C 2.031 178.170 176.000 0.231 0.000 0.978 191 Q CA 2.274 58.238 55.803 0.268 0.000 0.844 191 Q CB -0.044 28.834 28.738 0.234 0.000 0.898 191 Q HN 0.301 nan 8.270 nan 0.000 0.426 192 T N -2.004 112.634 114.554 0.140 0.000 2.995 192 T HA -0.046 4.305 4.350 0.002 0.000 0.269 192 T C 1.636 176.373 174.700 0.062 0.000 1.091 192 T CA 1.023 63.190 62.100 0.112 0.000 1.128 192 T CB -0.023 68.895 68.868 0.084 0.000 0.891 192 T HN 0.197 nan 8.240 nan 0.000 0.492 193 K N 0.684 121.095 120.400 0.019 0.000 2.076 193 K HA 0.181 4.502 4.320 0.002 0.000 0.204 193 K C 2.159 178.692 176.600 -0.112 0.000 1.051 193 K CA 0.647 56.915 56.287 -0.031 0.000 0.949 193 K CB -0.150 32.332 32.500 -0.029 0.000 0.726 193 K HN 0.366 nan 8.250 nan 0.000 0.443 194 L N -0.278 120.798 121.223 -0.245 0.000 2.162 194 L HA -0.003 4.339 4.340 0.002 0.000 0.205 194 L C 0.842 177.402 176.870 -0.516 0.000 1.086 194 L CA 0.625 55.137 54.840 -0.547 0.000 0.778 194 L CB -0.209 41.264 42.059 -0.978 0.000 0.928 194 L HN 0.106 nan 8.230 nan 0.000 0.446 195 Y N -1.011 119.368 120.300 0.132 0.000 3.012 195 Y HA 0.611 5.163 4.550 0.002 0.000 0.324 195 Y C 1.106 177.104 175.900 0.163 0.000 1.342 195 Y CA -0.948 57.260 58.100 0.180 0.000 1.076 195 Y CB -0.373 38.136 38.460 0.081 0.000 1.372 195 Y HN -0.206 nan 8.280 nan 0.000 0.688 196 G N -0.022 108.998 108.800 0.366 0.000 2.508 196 G HA2 0.423 4.384 3.960 0.002 0.000 0.278 196 G HA3 0.423 4.384 3.960 0.002 0.000 0.278 196 G C -0.631 174.370 174.900 0.170 0.000 1.389 196 G CA -0.458 44.778 45.100 0.227 0.000 1.050 196 G HN 0.595 nan 8.290 nan 0.000 0.522 197 S N -1.773 113.999 115.700 0.120 0.000 2.654 197 S HA 0.776 5.247 4.470 0.002 0.000 0.283 197 S C 0.469 175.118 174.600 0.082 0.000 1.180 197 S CA 0.348 58.604 58.200 0.093 0.000 1.021 197 S CB 1.153 64.395 63.200 0.069 0.000 1.018 197 S HN 2.492 nan 8.310 nan 0.000 0.532 198 G N 1.446 110.287 108.800 0.069 0.000 2.685 198 G HA2 -0.136 3.826 3.960 0.002 0.000 0.387 198 G HA3 -0.136 3.826 3.960 0.002 0.000 0.387 198 G C -1.126 173.805 174.900 0.052 0.000 1.324 198 G CA -0.886 44.246 45.100 0.054 0.000 0.878 198 G HN 0.909 nan 8.290 nan 0.000 0.527 199 N N 1.227 119.949 118.700 0.038 0.000 2.483 199 N HA 0.353 5.095 4.740 0.002 0.000 0.264 199 N C 0.142 175.665 175.510 0.022 0.000 1.197 199 N CA 0.185 53.252 53.050 0.030 0.000 0.927 199 N CB 0.869 39.369 38.487 0.022 0.000 1.065 199 N HN 0.482 nan 8.380 nan 0.000 0.461 200 K N 1.793 122.199 120.400 0.010 0.000 2.164 200 K HA 0.539 4.860 4.320 0.002 0.000 0.258 200 K C -0.409 176.188 176.600 -0.006 0.000 0.951 200 K CA -0.632 55.645 56.287 -0.018 0.000 0.844 200 K CB 2.082 34.538 32.500 -0.073 0.000 1.099 200 K HN 0.460 nan 8.250 nan 0.000 0.435 201 L N 2.599 123.821 121.223 -0.002 0.000 2.482 201 L HA 0.492 4.833 4.340 0.002 0.000 0.263 201 L C -1.604 175.293 176.870 0.045 0.000 0.957 201 L CA -0.800 54.055 54.840 0.025 0.000 0.836 201 L CB 1.710 43.775 42.059 0.010 0.000 1.324 201 L HN 0.499 nan 8.230 nan 0.000 0.406 202 I N 2.819 123.456 120.570 0.112 0.000 2.410 202 I HA 0.438 4.609 4.170 0.002 0.000 0.286 202 I C -0.496 175.730 176.117 0.182 0.000 1.009 202 I CA 0.008 61.395 61.300 0.145 0.000 1.111 202 I CB 2.128 40.271 38.000 0.238 0.000 1.262 202 I HN 0.432 nan 8.210 nan 0.000 0.443 203 T N 5.540 120.134 114.554 0.067 0.000 2.779 203 T HA 0.607 4.958 4.350 0.002 0.000 0.280 203 T C -0.314 174.368 174.700 -0.030 0.000 0.987 203 T CA -0.550 61.560 62.100 0.016 0.000 0.966 203 T CB 1.453 70.296 68.868 -0.043 0.000 0.933 203 T HN 0.159 nan 8.240 nan 0.000 0.442 204 V N 4.251 124.145 119.914 -0.034 0.000 2.417 204 V HA 0.628 4.750 4.120 0.002 0.000 0.291 204 V C 0.099 176.141 176.094 -0.088 0.000 1.024 204 V CA -0.844 61.312 62.300 -0.241 0.000 0.861 204 V CB 1.561 33.066 31.823 -0.531 0.000 0.985 204 V HN 0.725 nan 8.190 nan 0.000 0.436 205 R N 2.913 123.306 120.500 -0.178 0.000 2.538 205 R HA 0.684 5.025 4.340 0.002 0.000 0.292 205 R C -0.442 175.824 176.300 -0.058 0.000 1.008 205 R CA -0.073 55.993 56.100 -0.057 0.000 0.896 205 R CB 2.162 32.414 30.300 -0.079 0.000 1.187 205 R HN 0.938 nan 8.270 nan 0.000 0.440 206 S N 0.871 116.597 115.700 0.043 0.000 2.841 206 S HA 0.224 4.695 4.470 0.002 0.000 0.318 206 S C 0.842 175.468 174.600 0.043 0.000 1.127 206 S CA -0.128 58.090 58.200 0.031 0.000 0.883 206 S CB 1.380 64.609 63.200 0.049 0.000 1.271 206 S HN 0.601 nan 8.310 nan 0.000 0.567 207 S N -0.222 115.501 115.700 0.039 0.000 2.515 207 S HA 0.011 4.483 4.470 0.002 0.000 0.231 207 S C 0.892 175.518 174.600 0.043 0.000 0.987 207 S CA 0.781 59.000 58.200 0.031 0.000 0.936 207 S CB -0.788 62.427 63.200 0.026 0.000 0.766 207 S HN 0.881 nan 8.310 nan 0.000 0.528 208 K N -1.137 119.309 120.400 0.077 0.000 2.665 208 K HA 0.321 4.642 4.320 0.002 0.000 0.194 208 K C -0.868 175.822 176.600 0.149 0.000 1.135 208 K CA -0.779 55.559 56.287 0.086 0.000 1.089 208 K CB -0.017 32.532 32.500 0.081 0.000 0.817 208 K HN 0.371 nan 8.250 nan 0.000 0.506 209 Y N 1.277 121.573 120.300 -0.005 0.000 2.399 209 Y HA 0.325 4.876 4.550 0.002 0.000 0.327 209 Y C -1.989 173.892 175.900 -0.033 0.000 1.111 209 Y CA -0.460 57.637 58.100 -0.005 0.000 1.047 209 Y CB 2.228 40.706 38.460 0.028 0.000 1.259 209 Y HN 0.178 nan 8.280 nan 0.000 0.434 210 Q N 4.963 124.488 119.800 -0.457 0.000 2.268 210 Q HA 0.454 4.795 4.340 0.002 0.000 0.266 210 Q C -2.064 173.608 176.000 -0.546 0.000 1.006 210 Q CA -0.780 54.810 55.803 -0.355 0.000 0.824 210 Q CB 2.311 30.939 28.738 -0.184 0.000 1.306 210 Q HN 0.768 nan 8.270 nan 0.000 0.424 211 Q N 1.270 120.821 119.800 -0.416 0.000 2.320 211 Q HA 0.526 4.867 4.340 0.002 0.000 0.272 211 Q C -1.898 173.841 176.000 -0.435 0.000 1.023 211 Q CA -0.254 55.267 55.803 -0.471 0.000 0.855 211 Q CB 2.572 31.002 28.738 -0.514 0.000 1.367 211 Q HN 0.546 nan 8.270 nan 0.000 0.406 212 S N 3.001 118.394 115.700 -0.512 0.000 2.549 212 S HA 0.788 5.259 4.470 0.002 0.000 0.297 212 S C -1.271 172.972 174.600 -0.595 0.000 1.115 212 S CA -0.366 57.607 58.200 -0.378 0.000 1.059 212 S CB 0.482 63.568 63.200 -0.190 0.000 1.046 212 S HN 0.459 nan 8.310 nan 0.000 0.506 213 F N 1.013 120.971 119.950 0.013 0.000 2.540 213 F HA 0.520 5.049 4.527 0.002 0.000 0.317 213 F C 0.488 176.295 175.800 0.012 0.000 1.104 213 F CA -0.741 57.270 58.000 0.018 0.000 0.913 213 F CB 2.171 41.195 39.000 0.041 0.000 1.170 213 F HN 0.474 nan 8.300 nan 0.000 0.450 214 T N 0.770 115.440 114.554 0.193 0.000 2.848 214 T HA 0.600 4.951 4.350 0.002 0.000 0.285 214 T C -2.966 171.808 174.700 0.123 0.000 0.995 214 T CA -2.294 59.873 62.100 0.112 0.000 0.970 214 T CB 1.826 70.737 68.868 0.071 0.000 0.976 214 T HN 0.232 nan 8.240 nan 0.000 0.441 215 P HA 0.302 nan 4.420 nan 0.000 0.276 215 P C -0.892 176.514 177.300 0.177 0.000 1.230 215 P CA -0.558 62.534 63.100 -0.012 0.000 0.776 215 P CB 0.564 32.160 31.700 -0.174 0.000 0.888 216 N N 3.879 122.833 118.700 0.425 0.000 2.707 216 N HA 0.232 4.973 4.740 0.002 0.000 0.235 216 N C -2.208 173.394 175.510 0.153 0.000 1.028 216 N CA -1.205 51.968 53.050 0.205 0.000 0.906 216 N CB 0.753 39.303 38.487 0.105 0.000 1.131 216 N HN 0.365 nan 8.380 nan 0.000 0.509 217 P HA 0.222 nan 4.420 nan 0.000 0.272 217 P C 0.785 178.116 177.300 0.051 0.000 1.230 217 P CA 0.283 63.429 63.100 0.076 0.000 0.788 217 P CB 1.262 33.006 31.700 0.073 0.000 0.949 218 G N -0.192 108.634 108.800 0.043 0.000 2.901 218 G HA2 0.151 4.112 3.960 0.002 0.000 0.194 218 G HA3 0.151 4.112 3.960 0.002 0.000 0.194 218 G C -0.198 174.713 174.900 0.019 0.000 1.020 218 G CA 0.216 45.333 45.100 0.029 0.000 0.787 218 G HN 0.873 nan 8.290 nan 0.000 0.477 219 A N 0.472 123.300 122.820 0.013 0.000 2.402 219 A HA 0.829 5.151 4.320 0.002 0.000 0.291 219 A C 0.065 177.657 177.584 0.013 0.000 1.051 219 A CA 0.169 52.207 52.037 0.002 0.000 0.716 219 A CB 1.333 20.318 19.000 -0.025 0.000 1.223 219 A HN 0.654 nan 8.150 nan 0.000 0.425 230 I N 1.834 122.573 120.570 0.282 0.000 2.410 230 I HA 0.312 4.483 4.170 0.002 0.000 0.286 230 I C -0.947 174.966 176.117 -0.341 0.000 1.009 230 I CA -0.872 60.373 61.300 -0.092 0.000 1.111 230 I CB 2.049 39.867 38.000 -0.304 0.000 1.262 230 I HN 0.487 nan 8.210 nan 0.000 0.443 231 D N 6.243 126.413 120.400 -0.383 0.000 2.168 231 D HA 0.426 5.067 4.640 0.002 0.000 0.246 231 D C -0.792 174.943 176.300 -0.941 0.000 1.050 231 D CA 0.035 53.739 54.000 -0.494 0.000 0.857 231 D CB 1.685 42.364 40.800 -0.202 0.000 1.169 231 D HN 0.104 nan 8.370 nan 0.000 0.453 232 F N 1.667 121.100 119.950 -0.862 0.000 2.443 232 F HA 0.303 4.831 4.527 0.002 0.000 0.335 232 F C 1.010 176.164 175.800 -1.076 0.000 1.104 232 F CA -0.538 56.837 58.000 -1.041 0.000 1.013 232 F CB 1.323 39.435 39.000 -1.480 0.000 1.136 232 F HN 0.143 nan 8.300 nan 0.000 0.470 233 H N 2.462 121.126 119.070 -0.677 0.000 2.731 233 H HA 0.391 4.949 4.556 0.002 0.000 0.368 233 H C -1.022 173.724 175.328 -0.969 0.000 1.168 233 H CA -0.828 54.736 56.048 -0.806 0.000 1.181 233 H CB 2.576 31.666 29.762 -1.120 0.000 1.743 233 H HN 0.767 nan 8.280 nan 0.000 0.547 234 W N 1.309 122.246 121.300 -0.605 0.000 3.118 234 W HA 0.531 5.193 4.660 0.002 0.000 0.328 234 W C -2.195 174.313 176.519 -0.018 0.000 1.239 234 W CA -1.089 56.094 57.345 -0.270 0.000 1.176 234 W CB 0.855 30.291 29.460 -0.040 0.000 1.433 234 W HN 0.520 nan 8.180 nan 0.000 0.562 235 L N -0.008 121.423 121.223 0.345 0.000 2.540 235 L HA 0.764 5.105 4.340 0.002 0.000 0.256 235 L C -1.863 175.172 176.870 0.274 0.000 1.001 235 L CA -1.338 53.566 54.840 0.107 0.000 0.843 235 L CB 1.726 43.637 42.059 -0.247 0.000 1.436 235 L HN 0.421 nan 8.230 nan 0.000 0.410 236 L N 2.365 123.714 121.223 0.210 0.000 2.265 236 L HA 0.557 4.898 4.340 0.002 0.000 0.289 236 L C -0.787 176.147 176.870 0.107 0.000 1.033 236 L CA -0.527 54.419 54.840 0.178 0.000 0.814 236 L CB 1.595 43.791 42.059 0.229 0.000 1.203 236 L HN 0.604 nan 8.230 nan 0.000 0.423 237 L N 4.011 125.282 121.223 0.081 0.000 2.264 237 L HA 0.384 4.726 4.340 0.002 0.000 0.289 237 L C -0.146 176.774 176.870 0.084 0.000 1.044 237 L CA -0.089 54.800 54.840 0.082 0.000 0.807 237 L CB 0.687 42.810 42.059 0.107 0.000 1.192 237 L HN 0.424 nan 8.230 nan 0.000 0.425 238 D N 6.521 126.970 120.400 0.081 0.000 2.382 238 D HA 0.136 4.778 4.640 0.002 0.000 0.240 238 D C -2.310 174.035 176.300 0.077 0.000 1.146 238 D CA -0.949 53.098 54.000 0.079 0.000 0.897 238 D CB 0.433 41.273 40.800 0.068 0.000 1.197 238 D HN 0.381 nan 8.370 nan 0.000 0.432 239 P HA -0.043 nan 4.420 nan 0.000 0.262 239 P C 0.282 177.602 177.300 0.034 0.000 1.182 239 P CA 0.641 63.780 63.100 0.064 0.000 0.761 239 P CB 0.184 31.917 31.700 0.054 0.000 0.795 240 N N -0.789 117.918 118.700 0.013 0.000 2.909 240 N HA -0.219 4.523 4.740 0.002 0.000 0.242 240 N C -0.154 175.350 175.510 -0.009 0.000 0.975 240 N CA 0.732 53.777 53.050 -0.009 0.000 0.921 240 N CB -0.698 37.788 38.487 -0.003 0.000 1.112 240 N HN 0.476 nan 8.380 nan 0.000 0.581 241 D N -0.671 119.731 120.400 0.003 0.000 2.332 241 D HA 0.434 5.076 4.640 0.002 0.000 0.252 241 D C -0.561 175.737 176.300 -0.005 0.000 1.050 241 D CA 0.302 54.307 54.000 0.008 0.000 0.970 241 D CB 1.218 42.035 40.800 0.030 0.000 1.141 241 D HN 0.074 nan 8.370 nan 0.000 0.485 242 T N 0.787 115.342 114.554 0.002 0.000 2.841 242 T HA 0.452 4.803 4.350 0.002 0.000 0.283 242 T C -0.557 174.150 174.700 0.011 0.000 1.000 242 T CA -0.658 61.446 62.100 0.006 0.000 0.977 242 T CB 1.468 70.337 68.868 0.001 0.000 0.979 242 T HN 0.112 nan 8.240 nan 0.000 0.446 243 V N 3.406 123.343 119.914 0.039 0.000 2.394 243 V HA 0.464 4.585 4.120 0.002 0.000 0.282 243 V C 0.228 176.220 176.094 -0.170 0.000 1.031 243 V CA -0.538 61.698 62.300 -0.106 0.000 0.881 243 V CB 1.553 33.291 31.823 -0.142 0.000 0.982 243 V HN 1.012 nan 8.190 nan 0.000 0.451 244 T N 5.880 120.261 114.554 -0.289 0.000 2.770 244 T HA 0.594 4.946 4.350 0.002 0.000 0.283 244 T C -0.625 173.842 174.700 -0.387 0.000 0.988 244 T CA -0.078 61.892 62.100 -0.218 0.000 0.957 244 T CB 0.416 69.220 68.868 -0.106 0.000 0.930 244 T HN 0.291 nan 8.240 nan 0.000 0.443 245 F N 2.737 122.662 119.950 -0.041 0.000 2.415 245 F HA 0.486 5.015 4.527 0.002 0.000 0.348 245 F C 1.102 176.854 175.800 -0.080 0.000 1.119 245 F CA -0.846 57.096 58.000 -0.097 0.000 1.069 245 F CB 1.402 40.357 39.000 -0.074 0.000 1.124 245 F HN 0.440 nan 8.300 nan 0.000 0.472 246 T N 1.941 116.523 114.554 0.045 0.000 2.840 246 T HA 0.784 5.135 4.350 0.002 0.000 0.287 246 T C -0.933 173.737 174.700 -0.050 0.000 0.991 246 T CA -0.694 61.358 62.100 -0.080 0.000 0.964 246 T CB 0.943 69.754 68.868 -0.096 0.000 0.954 246 T HN 0.460 nan 8.240 nan 0.000 0.438 247 F N 0.793 120.613 119.950 -0.216 0.000 2.668 247 F HA 0.733 5.262 4.527 0.002 0.000 0.309 247 F C -0.358 175.387 175.800 -0.091 0.000 1.117 247 F CA -1.168 56.682 58.000 -0.250 0.000 0.951 247 F CB 1.390 40.047 39.000 -0.573 0.000 1.323 247 F HN 0.473 nan 8.300 nan 0.000 0.451 248 N N 0.090 118.819 118.700 0.049 0.000 2.307 248 N HA 0.529 5.271 4.740 0.002 0.000 0.248 248 N C -0.213 175.185 175.510 -0.187 0.000 1.322 248 N CA 0.123 53.220 53.050 0.078 0.000 0.861 248 N CB 1.163 39.688 38.487 0.064 0.000 1.303 248 N HN 1.508 nan 8.380 nan 0.000 0.498 249 G N -1.008 107.459 108.800 -0.556 0.000 2.347 249 G HA2 0.504 4.465 3.960 0.002 0.000 0.321 249 G HA3 0.504 4.465 3.960 0.002 0.000 0.321 249 G C -0.288 174.095 174.900 -0.861 0.000 1.412 249 G CA -0.067 44.409 45.100 -1.039 0.000 0.990 249 G HN 1.076 nan 8.290 nan 0.000 0.637 250 A N -1.422 120.462 122.820 -1.560 0.000 2.832 250 A HA 0.009 4.330 4.320 0.002 0.000 0.280 250 A C 0.164 177.530 177.584 -0.363 0.000 1.464 250 A CA 1.997 53.514 52.037 -0.866 0.000 0.804 250 A CB -1.813 16.882 19.000 -0.507 0.000 1.020 250 A HN 2.319 nan 8.150 nan 0.000 0.563 251 F N 0.444 120.073 119.950 -0.534 0.000 2.467 251 F HA 0.656 5.184 4.527 0.002 0.000 0.336 251 F C -0.340 175.214 175.800 -0.410 0.000 1.123 251 F CA -1.862 55.855 58.000 -0.472 0.000 0.964 251 F CB 0.963 39.546 39.000 -0.696 0.000 1.136 251 F HN 0.128 nan 8.300 nan 0.000 0.447 252 I N 6.417 126.407 120.570 -0.965 0.000 2.306 252 I HA 0.351 4.523 4.170 0.002 0.000 0.288 252 I C 0.350 175.836 176.117 -1.052 0.000 1.036 252 I CA -0.502 60.335 61.300 -0.772 0.000 1.221 252 I CB 0.337 38.037 38.000 -0.500 0.000 1.385 252 I HN 0.687 nan 8.210 nan 0.000 0.472 253 A N 10.149 132.473 122.820 -0.826 0.000 2.354 253 A HA 0.677 4.998 4.320 0.002 0.000 0.269 253 A C -2.300 175.179 177.584 -0.175 0.000 1.109 253 A CA -1.193 50.474 52.037 -0.616 0.000 0.800 253 A CB 0.039 18.944 19.000 -0.159 0.000 1.045 253 A HN 0.444 nan 8.150 nan 0.000 0.489 254 P HA 0.172 nan 4.420 nan 0.000 0.279 254 P C -0.486 176.857 177.300 0.072 0.000 1.239 254 P CA 0.171 63.282 63.100 0.018 0.000 0.789 254 P CB 1.547 33.273 31.700 0.042 0.000 0.933 255 D N 2.108 122.528 120.400 0.034 0.000 2.394 255 D HA 0.070 4.712 4.640 0.002 0.000 0.226 255 D C 0.183 176.432 176.300 -0.086 0.000 0.990 255 D CA 0.763 54.776 54.000 0.022 0.000 0.902 255 D CB 0.615 41.462 40.800 0.079 0.000 1.038 255 D HN 0.262 nan 8.370 nan 0.000 0.499 256 R N -0.640 119.810 120.500 -0.083 0.000 2.744 256 R HA 0.541 4.882 4.340 0.002 0.000 0.279 256 R C -0.802 175.411 176.300 -0.145 0.000 0.977 256 R CA -0.633 55.400 56.100 -0.112 0.000 0.906 256 R CB 2.144 32.416 30.300 -0.046 0.000 1.197 256 R HN -0.118 nan 8.270 nan 0.000 0.463 257 T N -0.215 114.221 114.554 -0.197 0.000 2.948 257 T HA 0.520 4.871 4.350 0.002 0.000 0.285 257 T C -0.590 173.957 174.700 -0.254 0.000 1.019 257 T CA -0.468 61.481 62.100 -0.251 0.000 1.013 257 T CB 1.162 69.797 68.868 -0.388 0.000 1.117 257 T HN 0.477 nan 8.240 nan 0.000 0.533 258 S N 1.432 116.904 115.700 -0.381 0.000 2.482 258 S HA 0.708 5.179 4.470 0.002 0.000 0.303 258 S C -1.365 172.821 174.600 -0.689 0.000 1.091 258 S CA -0.518 57.470 58.200 -0.353 0.000 1.057 258 S CB 0.631 63.701 63.200 -0.216 0.000 1.031 258 S HN 0.552 nan 8.310 nan 0.000 0.485 259 F N 1.906 121.715 119.950 -0.234 0.000 2.520 259 F HA 0.574 5.102 4.527 0.002 0.000 0.322 259 F C -0.308 175.366 175.800 -0.209 0.000 1.103 259 F CA -1.022 56.800 58.000 -0.298 0.000 0.926 259 F CB 0.954 39.872 39.000 -0.137 0.000 1.154 259 F HN 0.417 nan 8.300 nan 0.000 0.453 260 F N 2.017 122.037 119.950 0.115 0.000 2.410 260 F HA 0.481 5.009 4.527 0.002 0.000 0.334 260 F C 0.888 176.698 175.800 0.016 0.000 1.134 260 F CA -0.964 57.044 58.000 0.014 0.000 1.227 260 F CB 0.421 39.420 39.000 -0.001 0.000 1.194 260 F HN 0.350 nan 8.300 nan 0.000 0.571 264 E N 0.101 120.301 120.200 -0.000 0.000 2.212 264 E HA 0.681 5.032 4.350 0.002 0.000 0.268 264 E C -0.413 176.180 176.600 -0.013 0.000 0.902 264 E CA -0.231 56.163 56.400 -0.010 0.000 0.779 264 E CB 2.190 31.891 29.700 0.003 0.000 1.172 264 E HN 0.771 nan 8.360 nan 0.000 0.409 265 S N 1.728 117.414 115.700 -0.024 0.000 2.625 265 S HA 0.687 5.158 4.470 0.002 0.000 0.271 265 S C -1.797 172.790 174.600 -0.020 0.000 1.161 265 S CA -0.965 57.226 58.200 -0.015 0.000 0.820 265 S CB 0.985 64.180 63.200 -0.009 0.000 1.137 265 S HN 0.322 nan 8.310 nan 0.000 0.470 266 L N 1.156 122.367 121.223 -0.020 0.000 2.362 266 L HA 0.854 5.196 4.340 0.002 0.000 0.275 266 L C 0.100 176.933 176.870 -0.062 0.000 0.998 266 L CA 0.051 54.878 54.840 -0.022 0.000 0.820 266 L CB 1.544 43.617 42.059 0.023 0.000 1.270 266 L HN 1.110 nan 8.230 nan 0.000 0.415 267 G N 4.148 112.911 108.800 -0.061 0.000 2.332 267 G HA2 0.602 4.564 3.960 0.002 0.000 0.310 267 G HA3 0.602 4.564 3.960 0.002 0.000 0.310 267 G C -1.454 173.392 174.900 -0.089 0.000 1.123 267 G CA -0.381 44.665 45.100 -0.090 0.000 0.873 267 G HN 0.525 nan 8.290 nan 0.000 0.460 268 V N 2.089 121.926 119.914 -0.129 0.000 2.789 268 V HA 0.426 4.547 4.120 0.002 0.000 0.311 268 V C -0.416 175.607 176.094 -0.119 0.000 1.073 268 V CA -0.849 61.382 62.300 -0.116 0.000 0.921 268 V CB 1.999 33.708 31.823 -0.190 0.000 1.009 268 V HN 0.789 nan 8.190 nan 0.000 0.426 269 Q N 2.046 121.796 119.800 -0.084 0.000 2.348 269 Q HA 0.740 5.082 4.340 0.002 0.000 0.265 269 Q C -0.657 175.296 176.000 -0.078 0.000 0.998 269 Q CA -0.133 55.618 55.803 -0.088 0.000 0.831 269 Q CB 2.028 30.723 28.738 -0.072 0.000 1.251 269 Q HN 0.761 nan 8.270 nan 0.000 0.456 270 S N 0.804 116.448 115.700 -0.093 0.000 2.588 270 S HA 0.226 4.697 4.470 0.002 0.000 0.269 270 S C -0.903 173.647 174.600 -0.084 0.000 1.157 270 S CA -0.626 57.520 58.200 -0.090 0.000 0.824 270 S CB 1.121 64.258 63.200 -0.105 0.000 1.126 270 S HN 0.773 nan 8.310 nan 0.000 0.464 271 D N 1.036 121.392 120.400 -0.073 0.000 2.407 271 D HA 0.248 4.890 4.640 0.002 0.000 0.208 271 D C 0.717 176.983 176.300 -0.057 0.000 1.083 271 D CA -0.097 53.867 54.000 -0.060 0.000 0.844 271 D CB 0.167 40.940 40.800 -0.046 0.000 0.967 271 D HN 0.502 nan 8.370 nan 0.000 0.506 272 A N 2.425 125.205 122.820 -0.066 0.000 2.407 272 A HA 0.456 4.777 4.320 0.002 0.000 0.248 272 A C -2.173 175.382 177.584 -0.048 0.000 1.082 272 A CA -0.948 51.056 52.037 -0.055 0.000 0.785 272 A CB 0.091 19.051 19.000 -0.067 0.000 1.020 272 A HN 0.051 nan 8.150 nan 0.000 0.489 273 P HA 0.296 nan 4.420 nan 0.000 0.274 273 P C -0.638 176.648 177.300 -0.023 0.000 1.231 273 P CA -0.220 62.863 63.100 -0.027 0.000 0.790 273 P CB 0.539 32.229 31.700 -0.017 0.000 0.951 274 L N 1.601 122.809 121.223 -0.026 0.000 2.426 274 L HA 0.312 4.654 4.340 0.002 0.000 0.271 274 L C 0.936 177.805 176.870 -0.001 0.000 1.169 274 L CA 0.501 55.330 54.840 -0.019 0.000 0.836 274 L CB 0.011 42.053 42.059 -0.028 0.000 1.112 274 L HN 0.440 nan 8.230 nan 0.000 0.465 275 D N -0.301 120.108 120.400 0.014 0.000 2.744 275 D HA 0.234 4.875 4.640 0.002 0.000 0.304 275 D C 0.546 176.864 176.300 0.029 0.000 1.179 275 D CA 0.514 54.527 54.000 0.021 0.000 1.024 275 D CB 1.764 42.580 40.800 0.025 0.000 1.453 275 D HN 0.541 nan 8.370 nan 0.000 0.529 276 S N -1.795 113.920 115.700 0.025 0.000 2.754 276 S HA -0.290 4.181 4.470 0.002 0.000 0.270 276 S C 0.623 175.237 174.600 0.024 0.000 1.319 276 S CA 1.574 59.786 58.200 0.021 0.000 1.426 276 S CB -2.985 60.225 63.200 0.016 0.000 1.804 276 S HN 1.009 nan 8.310 nan 0.000 0.712 277 c N 0.669 119.288 118.600 0.032 0.000 2.493 277 c HA 0.892 5.464 4.570 0.002 0.000 0.326 277 c C -0.004 174.114 174.090 0.047 0.000 1.200 277 c CA -1.081 55.269 56.329 0.033 0.000 1.739 277 c CB 1.410 43.939 42.510 0.033 0.000 2.300 277 c HN 0.745 nan 8.230 nan 0.000 0.500 278 R N 1.269 121.790 120.500 0.034 0.000 2.460 278 R HA 0.712 5.054 4.340 0.002 0.000 0.303 278 R C -0.120 176.188 176.300 0.013 0.000 0.968 278 R CA 0.168 56.291 56.100 0.040 0.000 0.889 278 R CB 1.549 31.864 30.300 0.026 0.000 1.123 278 R HN 1.251 nan 8.270 nan 0.000 0.455 279 G N 1.591 110.400 108.800 0.015 0.000 2.698 279 G HA2 0.286 4.247 3.960 0.002 0.000 0.293 279 G HA3 0.286 4.247 3.960 0.002 0.000 0.293 279 G C -1.214 173.556 174.900 -0.218 0.000 1.437 279 G CA -0.547 44.468 45.100 -0.142 0.000 0.852 279 G HN 0.679 nan 8.290 nan 0.000 0.499 280 D N -1.215 118.959 120.400 -0.377 0.000 2.510 280 D HA 0.177 4.819 4.640 0.002 0.000 0.234 280 D C -0.004 176.037 176.300 -0.431 0.000 1.178 280 D CA 0.045 53.883 54.000 -0.271 0.000 0.816 280 D CB 1.154 41.906 40.800 -0.079 0.000 1.143 280 D HN 0.462 nan 8.370 nan 0.000 0.526 281 c N 1.348 119.558 118.600 -0.650 0.000 2.281 281 c HA 0.662 5.234 4.570 0.002 0.000 0.323 281 c C -1.189 172.551 174.090 -0.583 0.000 1.270 281 c CA -0.574 55.502 56.329 -0.421 0.000 1.559 281 c CB -1.435 40.957 42.510 -0.198 0.000 2.239 281 c HN 0.030 nan 8.230 nan 0.000 0.488 282 F N 4.607 124.604 119.950 0.077 0.000 2.561 282 F HA 0.718 5.247 4.527 0.003 0.000 0.321 282 F C 0.429 176.320 175.800 0.151 0.000 1.065 282 F CA -0.285 57.764 58.000 0.083 0.000 0.934 282 F CB 1.497 40.504 39.000 0.011 0.000 1.215 282 F HN 0.820 nan 8.300 nan 0.000 0.471 283 H N -3.227 115.950 119.070 0.179 0.000 2.933 283 H HA 0.380 4.938 4.556 0.002 0.000 0.310 283 H C 0.380 175.744 175.328 0.061 0.000 1.351 283 H CA -0.486 55.612 56.048 0.082 0.000 1.137 283 H CB 0.780 30.564 29.762 0.037 0.000 1.853 283 H HN 0.364 nan 8.280 nan 0.000 0.539 284 S N -0.747 114.953 115.700 -0.000 0.000 2.400 284 S HA -0.112 4.360 4.470 0.002 0.000 0.232 284 S C 1.796 176.287 174.600 -0.182 0.000 1.025 284 S CA 0.941 59.100 58.200 -0.069 0.000 0.993 284 S CB -0.799 62.404 63.200 0.005 0.000 0.808 284 S HN 0.854 nan 8.310 nan 0.000 0.478 285 G N 0.004 108.594 108.800 -0.351 0.000 3.189 285 G HA2 0.560 4.522 3.960 0.002 0.000 0.225 285 G HA3 0.560 4.522 3.960 0.002 0.000 0.225 285 G C 0.619 175.243 174.900 -0.461 0.000 1.159 285 G CA 0.086 45.019 45.100 -0.279 0.000 0.763 285 G HN 1.074 nan 8.290 nan 0.000 0.549 286 G N -0.720 107.633 108.800 -0.745 0.000 2.204 286 G HA2 0.164 4.125 3.960 0.002 0.000 0.153 286 G HA3 0.164 4.125 3.960 0.002 0.000 0.153 286 G C -0.747 174.073 174.900 -0.134 0.000 1.295 286 G CA -0.091 44.828 45.100 -0.301 0.000 1.257 286 G HN 0.557 nan 8.290 nan 0.000 0.495 287 T N 0.875 115.462 114.554 0.056 0.000 2.861 287 T HA 0.665 5.017 4.350 0.002 0.000 0.287 287 T C -0.251 174.492 174.700 0.071 0.000 1.003 287 T CA -0.217 61.916 62.100 0.055 0.000 0.977 287 T CB 1.631 70.504 68.868 0.009 0.000 0.996 287 T HN 0.576 nan 8.240 nan 0.000 0.448 288 I N 2.878 123.454 120.570 0.010 0.000 2.307 288 I HA 0.383 4.554 4.170 0.002 0.000 0.289 288 I C -0.515 175.555 176.117 -0.078 0.000 1.021 288 I CA -0.847 60.446 61.300 -0.011 0.000 1.224 288 I CB 1.274 39.261 38.000 -0.022 0.000 1.376 288 I HN 0.248 nan 8.210 nan 0.000 0.470 289 V N 5.532 125.415 119.914 -0.051 0.000 2.328 289 V HA 0.537 4.658 4.120 0.002 0.000 0.278 289 V C -0.056 176.013 176.094 -0.041 0.000 1.021 289 V CA -0.095 62.170 62.300 -0.059 0.000 0.838 289 V CB 1.297 33.094 31.823 -0.043 0.000 0.999 289 V HN 0.793 nan 8.190 nan 0.000 0.447 290 S N 2.865 118.536 115.700 -0.049 0.000 2.558 290 S HA 0.362 4.833 4.470 0.002 0.000 0.277 290 S C 0.412 174.980 174.600 -0.053 0.000 1.143 290 S CA -0.311 57.863 58.200 -0.043 0.000 0.865 290 S CB 2.247 65.424 63.200 -0.038 0.000 1.102 290 S HN 0.550 nan 8.310 nan 0.000 0.454 291 S N 2.386 118.056 115.700 -0.049 0.000 2.535 291 S HA 0.333 4.804 4.470 0.002 0.000 0.214 291 S C 0.520 175.073 174.600 -0.079 0.000 0.980 291 S CA -0.218 57.947 58.200 -0.059 0.000 0.907 291 S CB -0.238 62.934 63.200 -0.046 0.000 0.790 291 S HN 0.576 nan 8.310 nan 0.000 0.510 292 L N 2.943 124.121 121.223 -0.076 0.000 2.461 292 L HA 0.157 4.498 4.340 0.002 0.000 0.272 292 L C -1.120 175.639 176.870 -0.184 0.000 1.197 292 L CA -1.340 53.440 54.840 -0.099 0.000 0.836 292 L CB 0.121 42.151 42.059 -0.049 0.000 1.105 292 L HN -0.001 nan 8.230 nan 0.000 0.477 293 P HA -0.038 nan 4.420 nan 0.000 0.225 293 P C -0.176 176.643 177.300 -0.801 0.000 1.156 293 P CA 1.148 63.854 63.100 -0.657 0.000 0.787 293 P CB 0.235 31.338 31.700 -0.995 0.000 0.802 294 F N -0.141 119.787 119.950 -0.037 0.000 2.611 294 F HA 0.547 5.075 4.527 0.002 0.000 0.324 294 F C 0.163 175.929 175.800 -0.057 0.000 1.061 294 F CA -1.135 56.834 58.000 -0.052 0.000 0.954 294 F CB 1.552 40.508 39.000 -0.074 0.000 1.301 294 F HN -0.288 nan 8.300 nan 0.000 0.482 295 Q N -0.088 119.794 119.800 0.135 0.000 2.377 295 Q HA 0.415 4.757 4.340 0.002 0.000 0.279 295 Q C -1.501 174.475 176.000 -0.039 0.000 1.049 295 Q CA -0.862 54.971 55.803 0.050 0.000 0.825 295 Q CB 1.844 30.614 28.738 0.054 0.000 1.401 295 Q HN 0.450 nan 8.270 nan 0.000 0.404 296 N N 1.048 119.728 118.700 -0.033 0.000 2.351 296 N HA 0.358 5.099 4.740 0.002 0.000 0.254 296 N C -0.434 175.166 175.510 0.151 0.000 1.241 296 N CA 0.070 53.077 53.050 -0.071 0.000 0.883 296 N CB 0.305 38.725 38.487 -0.113 0.000 1.202 296 N HN 0.825 nan 8.380 nan 0.000 0.512 297 I N -0.875 119.782 120.570 0.145 0.000 2.385 297 I HA 0.093 4.265 4.170 0.002 0.000 0.244 297 I C 0.283 176.391 176.117 -0.014 0.000 1.089 297 I CA 0.441 61.760 61.300 0.033 0.000 1.410 297 I CB 0.135 38.083 38.000 -0.088 0.000 1.117 297 I HN 0.104 nan 8.210 nan 0.000 0.429 298 N N -0.663 117.991 118.700 -0.078 0.000 2.406 298 N HA 0.075 4.817 4.740 0.002 0.000 0.283 298 N C 0.329 175.559 175.510 -0.467 0.000 1.074 298 N CA 0.076 52.969 53.050 -0.262 0.000 0.916 298 N CB 1.751 40.038 38.487 -0.332 0.000 1.639 298 N HN -0.011 nan 8.380 nan 0.000 0.485 299 S N 2.124 117.293 115.700 -0.885 0.000 2.481 299 S HA 0.107 4.578 4.470 0.002 0.000 0.231 299 S C 0.444 174.833 174.600 -0.351 0.000 0.996 299 S CA 0.495 58.110 58.200 -0.975 0.000 0.942 299 S CB 0.101 62.703 63.200 -0.997 0.000 0.768 299 S HN 0.488 nan 8.310 nan 0.000 0.520 300 R N 2.415 122.779 120.500 -0.226 0.000 2.272 300 R HA 0.437 4.778 4.340 0.002 0.000 0.323 300 R C -0.535 175.753 176.300 -0.020 0.000 1.002 300 R CA -0.064 55.981 56.100 -0.091 0.000 0.900 300 R CB 1.370 31.634 30.300 -0.060 0.000 1.151 300 R HN 0.502 nan 8.270 nan 0.000 0.507 301 T N -1.577 112.978 114.554 0.002 0.000 2.916 301 T HA 0.705 5.056 4.350 0.002 0.000 0.292 301 T C -0.067 174.675 174.700 0.070 0.000 1.064 301 T CA -0.828 61.308 62.100 0.060 0.000 1.011 301 T CB 1.866 70.754 68.868 0.033 0.000 1.152 301 T HN 0.221 nan 8.240 nan 0.000 0.510 302 V N -1.952 118.030 119.914 0.113 0.000 2.876 302 V HA 0.981 5.102 4.120 0.002 0.000 0.312 302 V C 0.578 176.755 176.094 0.138 0.000 1.085 302 V CA 0.161 62.527 62.300 0.110 0.000 0.945 302 V CB 0.655 32.544 31.823 0.110 0.000 1.017 302 V HN 2.086 nan 8.190 nan 0.000 0.428 303 G N 2.730 111.593 108.800 0.106 0.000 2.466 303 G HA2 -0.119 3.842 3.960 0.002 0.000 0.218 303 G HA3 -0.119 3.842 3.960 0.002 0.000 0.218 303 G C -0.502 174.421 174.900 0.039 0.000 1.237 303 G CA -0.119 45.040 45.100 0.098 0.000 0.954 303 G HN 1.044 nan 8.290 nan 0.000 0.580 304 K N 0.367 120.771 120.400 0.008 0.000 2.266 304 K HA 0.549 4.870 4.320 0.002 0.000 0.274 304 K C -0.619 175.958 176.600 -0.039 0.000 1.090 304 K CA -0.284 55.995 56.287 -0.013 0.000 0.925 304 K CB 0.689 33.180 32.500 -0.016 0.000 1.225 304 K HN 0.584 nan 8.250 nan 0.000 0.458 305 c N 3.088 121.674 118.600 -0.023 0.000 2.707 305 c HA 0.503 5.074 4.570 0.002 0.000 0.313 305 c C -2.145 171.932 174.090 -0.022 0.000 1.209 305 c CA -1.766 54.547 56.329 -0.027 0.000 1.635 305 c CB 1.205 43.712 42.510 -0.005 0.000 2.206 305 c HN 0.636 nan 8.230 nan 0.000 0.485 306 P HA 0.321 nan 4.420 nan 0.000 0.271 306 P C -0.599 176.725 177.300 0.040 0.000 1.218 306 P CA -0.205 62.875 63.100 -0.033 0.000 0.780 306 P CB 0.418 32.089 31.700 -0.047 0.000 0.901 307 R N 1.152 121.698 120.500 0.076 0.000 2.537 307 R HA 0.138 4.480 4.340 0.002 0.000 0.280 307 R C -0.149 176.287 176.300 0.227 0.000 1.058 307 R CA -0.073 56.129 56.100 0.170 0.000 1.057 307 R CB -0.172 30.261 30.300 0.222 0.000 0.973 307 R HN 0.474 nan 8.270 nan 0.000 0.438 308 Y N 3.776 124.121 120.300 0.076 0.000 2.377 308 Y HA 0.319 4.870 4.550 0.003 0.000 0.330 308 Y C -0.162 175.757 175.900 0.032 0.000 1.108 308 Y CA -0.382 57.744 58.100 0.043 0.000 1.308 308 Y CB 0.605 39.068 38.460 0.004 0.000 1.216 308 Y HN 0.351 nan 8.280 nan 0.000 0.518 309 V N 3.563 123.058 119.914 -0.699 0.000 3.001 309 V HA 0.496 4.618 4.120 0.002 0.000 0.314 309 V C 0.355 175.947 176.094 -0.836 0.000 1.099 309 V CA -1.172 60.771 62.300 -0.594 0.000 0.989 309 V CB 2.209 33.776 31.823 -0.426 0.000 1.040 309 V HN 0.831 nan 8.190 nan 0.000 0.434 310 K N -0.123 120.019 120.400 -0.429 0.000 2.167 310 K HA 0.052 4.373 4.320 0.002 0.000 0.203 310 K C 0.405 176.881 176.600 -0.208 0.000 1.052 310 K CA 0.686 56.819 56.287 -0.257 0.000 0.956 310 K CB 0.015 32.457 32.500 -0.097 0.000 0.735 310 K HN 0.753 nan 8.250 nan 0.000 0.451 311 Q N 1.052 120.723 119.800 -0.216 0.000 2.364 311 Q HA 0.016 4.357 4.340 0.002 0.000 0.267 311 Q C 0.772 176.691 176.000 -0.136 0.000 0.999 311 Q CA 0.423 56.133 55.803 -0.154 0.000 0.886 311 Q CB 1.035 29.678 28.738 -0.159 0.000 1.243 311 Q HN -0.020 nan 8.270 nan 0.000 0.415 312 K N 0.311 120.660 120.400 -0.085 0.000 2.116 312 K HA 0.042 4.363 4.320 0.002 0.000 0.203 312 K C 0.148 176.719 176.600 -0.047 0.000 1.052 312 K CA 0.654 56.906 56.287 -0.057 0.000 0.952 312 K CB 0.417 32.896 32.500 -0.035 0.000 0.729 312 K HN 0.485 nan 8.250 nan 0.000 0.446 313 S N -0.341 115.330 115.700 -0.049 0.000 2.536 313 S HA 0.504 4.976 4.470 0.002 0.000 0.271 313 S C -1.663 172.912 174.600 -0.041 0.000 1.134 313 S CA -0.884 57.297 58.200 -0.033 0.000 0.897 313 S CB 1.005 64.192 63.200 -0.021 0.000 1.094 313 S HN 0.111 nan 8.310 nan 0.000 0.473 314 L N 4.643 125.851 121.223 -0.025 0.000 2.529 314 L HA 0.464 4.805 4.340 0.002 0.000 0.260 314 L C -1.079 175.794 176.870 0.005 0.000 0.997 314 L CA -0.352 54.472 54.840 -0.027 0.000 0.885 314 L CB 1.390 43.414 42.059 -0.059 0.000 1.185 314 L HN 0.538 nan 8.230 nan 0.000 0.442 315 L N 3.642 124.865 121.223 -0.001 0.000 2.313 315 L HA 0.318 4.659 4.340 0.002 0.000 0.282 315 L C -0.203 176.673 176.870 0.011 0.000 1.092 315 L CA -0.363 54.481 54.840 0.007 0.000 0.831 315 L CB 1.253 43.312 42.059 0.000 0.000 1.159 315 L HN 0.404 nan 8.230 nan 0.000 0.442 316 L N 4.215 125.450 121.223 0.020 0.000 2.265 316 L HA 0.494 4.835 4.340 0.002 0.000 0.288 316 L C 0.465 177.343 176.870 0.013 0.000 1.058 316 L CA 0.064 54.916 54.840 0.021 0.000 0.809 316 L CB 1.165 43.242 42.059 0.030 0.000 1.179 316 L HN 0.687 nan 8.230 nan 0.000 0.429 317 A N 2.984 125.810 122.820 0.009 0.000 2.488 317 A HA 0.412 4.733 4.320 0.002 0.000 0.249 317 A C 0.799 178.389 177.584 0.011 0.000 1.083 317 A CA 0.441 52.482 52.037 0.007 0.000 0.768 317 A CB -0.201 18.801 19.000 0.003 0.000 1.017 317 A HN 0.863 nan 8.150 nan 0.000 0.496 318 T N -0.151 114.412 114.554 0.014 0.000 3.296 318 T HA 0.566 4.917 4.350 0.002 0.000 0.285 318 T C 0.342 175.060 174.700 0.030 0.000 1.014 318 T CA 0.216 62.328 62.100 0.019 0.000 0.920 318 T CB -0.129 68.750 68.868 0.018 0.000 1.143 318 T HN 1.519 nan 8.240 nan 0.000 0.522 319 G N 1.616 110.433 108.800 0.028 0.000 2.623 319 G HA2 0.565 4.526 3.960 0.002 0.000 0.290 319 G HA3 0.565 4.526 3.960 0.002 0.000 0.290 319 G C -0.491 174.425 174.900 0.027 0.000 1.437 319 G CA -1.228 43.900 45.100 0.046 0.000 0.798 319 G HN 0.541 nan 8.290 nan 0.000 0.488 320 M N 0.167 119.792 119.600 0.042 0.000 2.113 320 M HA 0.532 5.014 4.480 0.002 0.000 0.288 320 M C 0.601 176.884 176.300 -0.027 0.000 1.225 320 M CA -0.302 54.997 55.300 -0.001 0.000 1.148 320 M CB 0.566 33.163 32.600 -0.006 0.000 1.388 320 M HN 0.336 nan 8.290 nan 0.000 0.469 321 R N 2.333 122.803 120.500 -0.051 0.000 2.484 321 R HA 0.065 4.406 4.340 0.002 0.000 0.293 321 R C -1.074 175.210 176.300 -0.027 0.000 1.023 321 R CA 0.197 56.273 56.100 -0.040 0.000 1.037 321 R CB -0.296 29.977 30.300 -0.046 0.000 0.951 321 R HN 0.771 nan 8.270 nan 0.000 0.418 322 N N 3.006 121.695 118.700 -0.018 0.000 2.406 322 N HA 0.079 4.820 4.740 0.002 0.000 0.251 322 N C -1.252 174.268 175.510 0.016 0.000 1.069 322 N CA -0.204 52.838 53.050 -0.014 0.000 0.947 322 N CB 0.797 39.262 38.487 -0.036 0.000 1.111 322 N HN 0.203 nan 8.380 nan 0.000 0.497 323 V N 6.003 125.954 119.914 0.063 0.000 2.266 323 V HA 0.391 4.513 4.120 0.002 0.000 0.271 323 V C -1.762 174.347 176.094 0.025 0.000 1.032 323 V CA -1.381 60.957 62.300 0.063 0.000 0.806 323 V CB 0.529 32.426 31.823 0.123 0.000 1.052 323 V HN 0.652 nan 8.190 nan 0.000 0.449 324 P HA 0.340 nan 4.420 nan 0.000 0.274 324 P C 0.016 177.306 177.300 -0.016 0.000 1.246 324 P CA -0.340 62.751 63.100 -0.015 0.000 0.795 324 P CB 1.486 33.178 31.700 -0.014 0.000 1.006 325 E N 0.000 120.186 120.200 -0.023 0.000 2.725 325 E HA 0.000 4.351 4.350 0.002 0.000 0.291 325 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 325 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440