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_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 1.597 121.997 120.400 0.000 0.000 2.348 11 D HA 0.393 5.033 4.640 0.002 0.000 0.253 11 D C 0.447 176.747 176.300 0.001 0.000 1.161 11 D CA 0.379 54.379 54.000 0.000 0.000 0.876 11 D CB 1.683 42.483 40.800 0.000 0.000 1.160 11 D HN 0.657 nan 8.370 nan 0.000 0.459 12 K N 0.794 121.195 120.400 0.001 0.000 2.375 12 K HA 0.699 5.020 4.320 0.002 0.000 0.249 12 K C -0.953 175.647 176.600 0.001 0.000 0.942 12 K CA -0.951 55.337 56.287 0.001 0.000 0.806 12 K CB 2.174 34.675 32.500 0.001 0.000 1.227 12 K HN 0.312 nan 8.250 nan 0.000 0.430 13 I N 2.440 123.011 120.570 0.002 0.000 2.389 13 I HA 0.369 4.540 4.170 0.002 0.000 0.288 13 I C -1.395 174.724 176.117 0.005 0.000 0.999 13 I CA -0.531 60.771 61.300 0.003 0.000 1.129 13 I CB 0.944 38.946 38.000 0.003 0.000 1.288 13 I HN 0.840 nan 8.210 nan 0.000 0.444 14 C N 7.185 126.487 119.300 0.004 0.000 2.417 14 C HA 0.647 5.108 4.460 0.002 0.000 0.324 14 C C -0.216 174.780 174.990 0.010 0.000 1.240 14 C CA -0.728 58.294 59.018 0.007 0.000 1.632 14 C CB 1.079 28.821 27.740 0.003 0.000 2.241 14 C HN 0.549 nan 8.230 nan 0.000 0.499 15 L N 2.427 123.660 121.223 0.017 0.000 2.352 15 L HA 0.936 5.277 4.340 0.002 0.000 0.269 15 L C 0.671 177.563 176.870 0.037 0.000 1.034 15 L CA 0.708 55.564 54.840 0.026 0.000 0.806 15 L CB 1.312 43.389 42.059 0.030 0.000 1.244 15 L HN 1.014 nan 8.230 nan 0.000 0.447 16 G N -0.663 108.168 108.800 0.051 0.000 2.387 16 G HA2 0.373 4.334 3.960 0.002 0.000 0.294 16 G HA3 0.373 4.334 3.960 0.002 0.000 0.294 16 G C -1.708 173.245 174.900 0.089 0.000 1.509 16 G CA -0.728 44.410 45.100 0.063 0.000 0.806 16 G HN 0.787 nan 8.290 nan 0.000 0.546 17 H N -0.379 118.723 119.070 0.055 0.000 2.570 17 H HA 0.669 5.226 4.556 0.001 0.000 0.342 17 H C -0.420 174.993 175.328 0.142 0.000 1.245 17 H CA -0.351 55.759 56.048 0.104 0.000 1.318 17 H CB 1.196 31.015 29.762 0.095 0.000 1.694 17 H HN 0.765 nan 8.280 nan 0.000 0.592 18 H N 0.147 119.249 119.070 0.054 0.000 2.495 18 H HA 0.737 5.293 4.556 -0.000 0.000 0.350 18 H C -1.238 174.117 175.328 0.044 0.000 1.202 18 H CA -0.659 55.384 56.048 -0.008 0.000 1.322 18 H CB 0.995 30.767 29.762 0.018 0.000 1.544 18 H HN 0.853 nan 8.280 nan 0.000 0.565 19 A N 1.376 124.099 122.820 -0.161 0.000 2.594 19 A HA 0.601 4.922 4.320 0.002 0.000 0.291 19 A C -0.630 176.882 177.584 -0.119 0.000 1.105 19 A CA -0.155 51.770 52.037 -0.186 0.000 0.694 19 A CB 1.368 20.313 19.000 -0.092 0.000 1.291 19 A HN 0.893 nan 8.150 nan 0.000 0.410 20 V N -2.346 117.511 119.914 -0.096 0.000 3.103 20 V HA 0.857 4.978 4.120 0.002 0.000 0.318 20 V C 1.062 177.138 176.094 -0.030 0.000 1.114 20 V CA -0.002 62.272 62.300 -0.043 0.000 1.020 20 V CB 1.064 32.869 31.823 -0.031 0.000 1.085 20 V HN 1.786 nan 8.190 nan 0.000 0.446 21 A N 0.733 123.544 122.820 -0.016 0.000 1.968 21 A HA 0.125 4.446 4.320 0.002 0.000 0.217 21 A C 0.935 178.511 177.584 -0.012 0.000 1.169 21 A CA 1.116 53.146 52.037 -0.013 0.000 0.638 21 A CB -0.653 18.342 19.000 -0.008 0.000 0.812 21 A HN 0.856 nan 8.150 nan 0.000 0.446 22 N N 0.542 119.235 118.700 -0.011 0.000 3.012 22 N HA 0.380 5.120 4.740 0.002 0.000 0.270 22 N C 0.176 175.679 175.510 -0.012 0.000 1.469 22 N CA 0.222 53.266 53.050 -0.010 0.000 0.928 22 N CB 0.761 39.245 38.487 -0.005 0.000 1.219 22 N HN 0.319 nan 8.380 nan 0.000 0.492 23 G N -0.096 108.694 108.800 -0.017 0.000 2.684 23 G HA2 0.316 4.277 3.960 0.002 0.000 0.255 23 G HA3 0.316 4.277 3.960 0.002 0.000 0.255 23 G C -0.170 174.722 174.900 -0.013 0.000 1.219 23 G CA 0.071 45.159 45.100 -0.019 0.000 0.901 23 G HN 0.227 nan 8.290 nan 0.000 0.548 24 T N 0.317 114.864 114.554 -0.012 0.000 2.885 24 T HA 0.423 4.774 4.350 0.002 0.000 0.285 24 T C -0.150 174.544 174.700 -0.011 0.000 1.019 24 T CA -0.682 61.412 62.100 -0.009 0.000 1.010 24 T CB 1.845 70.709 68.868 -0.006 0.000 1.022 24 T HN 0.390 nan 8.240 nan 0.000 0.466 25 K N 1.893 122.287 120.400 -0.010 0.000 2.276 25 K HA 0.598 4.919 4.320 0.002 0.000 0.283 25 K C -0.047 176.545 176.600 -0.012 0.000 1.044 25 K CA -0.569 55.711 56.287 -0.012 0.000 0.944 25 K CB 0.911 33.404 32.500 -0.012 0.000 1.012 25 K HN 0.501 nan 8.250 nan 0.000 0.472 26 V N -0.698 119.208 119.914 -0.013 0.000 3.167 26 V HA 0.549 4.669 4.120 0.002 0.000 0.310 26 V C -1.139 174.945 176.094 -0.017 0.000 1.207 26 V CA -1.221 61.070 62.300 -0.014 0.000 1.059 26 V CB 2.181 33.998 31.823 -0.011 0.000 1.079 26 V HN 0.601 nan 8.190 nan 0.000 0.446 27 N N 1.257 119.946 118.700 -0.019 0.000 2.361 27 N HA 0.779 5.520 4.740 0.002 0.000 0.302 27 N C -0.202 175.297 175.510 -0.019 0.000 1.074 27 N CA -0.051 52.986 53.050 -0.021 0.000 0.850 27 N CB 2.074 40.545 38.487 -0.026 0.000 1.228 27 N HN 1.139 nan 8.380 nan 0.000 0.491 28 T N -2.526 112.017 114.554 -0.018 0.000 2.762 28 T HA 0.472 4.823 4.350 0.002 0.000 0.272 28 T C 1.376 176.065 174.700 -0.017 0.000 0.982 28 T CA -0.743 61.347 62.100 -0.017 0.000 1.013 28 T CB 0.498 69.357 68.868 -0.015 0.000 1.309 28 T HN 0.214 nan 8.240 nan 0.000 0.572 29 L N 0.688 121.902 121.223 -0.015 0.000 2.156 29 L HA 0.038 4.379 4.340 0.002 0.000 0.208 29 L C 2.900 179.762 176.870 -0.014 0.000 1.095 29 L CA 1.701 56.532 54.840 -0.015 0.000 0.770 29 L CB -0.519 41.532 42.059 -0.013 0.000 0.914 29 L HN 1.029 nan 8.230 nan 0.000 0.439 30 T N -4.823 109.723 114.554 -0.014 0.000 3.018 30 T HA 0.137 4.488 4.350 0.002 0.000 0.246 30 T C 0.732 175.424 174.700 -0.013 0.000 1.026 30 T CA -0.299 61.793 62.100 -0.013 0.000 1.081 30 T CB 0.223 69.084 68.868 -0.012 0.000 0.970 30 T HN 0.028 nan 8.240 nan 0.000 0.475 31 E N 1.328 121.520 120.200 -0.014 0.000 2.202 31 E HA 0.535 4.886 4.350 0.002 0.000 0.272 31 E C -0.814 175.776 176.600 -0.016 0.000 0.951 31 E CA -0.622 55.769 56.400 -0.014 0.000 0.813 31 E CB 2.186 31.877 29.700 -0.014 0.000 1.151 31 E HN 0.282 nan 8.360 nan 0.000 0.398 32 R N -0.065 120.426 120.500 -0.016 0.000 2.476 32 R HA 0.426 4.767 4.340 0.002 0.000 0.305 32 R C 0.244 176.534 176.300 -0.016 0.000 0.965 32 R CA -0.088 56.001 56.100 -0.017 0.000 0.867 32 R CB 1.581 31.870 30.300 -0.019 0.000 1.176 32 R HN 0.889 nan 8.270 nan 0.000 0.447 33 G N 3.073 111.863 108.800 -0.016 0.000 2.141 33 G HA2 -0.248 3.713 3.960 0.002 0.000 0.231 33 G HA3 -0.248 3.713 3.960 0.002 0.000 0.231 33 G C 0.185 175.077 174.900 -0.014 0.000 0.984 33 G CA -0.219 44.872 45.100 -0.015 0.000 0.660 33 G HN 0.603 nan 8.290 nan 0.000 0.525 34 I N 0.729 121.290 120.570 -0.014 0.000 2.813 34 I HA 0.345 4.516 4.170 0.002 0.000 0.287 34 I C 0.567 176.676 176.117 -0.015 0.000 1.196 34 I CA -0.067 61.225 61.300 -0.014 0.000 1.421 34 I CB 0.667 38.658 38.000 -0.016 0.000 1.365 34 I HN 0.270 nan 8.210 nan 0.000 0.591 35 E N 6.489 126.680 120.200 -0.014 0.000 2.156 35 E HA 0.444 4.795 4.350 0.002 0.000 0.279 35 E C -1.122 175.466 176.600 -0.019 0.000 0.965 35 E CA -0.763 55.628 56.400 -0.015 0.000 0.789 35 E CB 1.414 31.106 29.700 -0.013 0.000 1.098 35 E HN 0.477 nan 8.360 nan 0.000 0.397 36 V N 1.275 121.177 119.914 -0.019 0.000 2.919 36 V HA 0.325 4.446 4.120 0.002 0.000 0.316 36 V C 1.107 177.184 176.094 -0.029 0.000 1.077 36 V CA -0.816 61.470 62.300 -0.023 0.000 0.977 36 V CB 1.385 33.199 31.823 -0.016 0.000 1.039 36 V HN 0.584 nan 8.190 nan 0.000 0.441 37 V N 0.883 120.771 119.914 -0.043 0.000 2.255 37 V HA -0.084 4.037 4.120 0.002 0.000 0.247 37 V C 0.992 177.073 176.094 -0.021 0.000 1.051 37 V CA 2.652 64.916 62.300 -0.061 0.000 1.018 37 V CB -0.876 30.877 31.823 -0.117 0.000 0.641 37 V HN 1.069 nan 8.190 nan 0.000 0.445 38 N N -1.511 117.189 118.700 -0.000 0.000 2.331 38 N HA 0.647 5.388 4.740 0.002 0.000 0.280 38 N C -1.115 174.401 175.510 0.010 0.000 1.155 38 N CA 0.316 53.372 53.050 0.010 0.000 0.822 38 N CB 2.125 40.627 38.487 0.026 0.000 1.619 38 N HN 0.300 nan 8.380 nan 0.000 0.476 39 A N 0.591 123.415 122.820 0.008 0.000 2.532 39 A HA 0.836 5.157 4.320 0.002 0.000 0.290 39 A C -1.078 176.511 177.584 0.009 0.000 1.143 39 A CA -0.454 51.587 52.037 0.007 0.000 0.728 39 A CB 1.409 20.410 19.000 0.003 0.000 1.317 39 A HN 0.451 nan 8.150 nan 0.000 0.414 40 T N 0.948 115.509 114.554 0.011 0.000 2.881 40 T HA 0.462 4.813 4.350 0.002 0.000 0.290 40 T C -0.719 173.991 174.700 0.016 0.000 1.000 40 T CA -0.212 61.896 62.100 0.012 0.000 0.978 40 T CB 1.406 70.282 68.868 0.013 0.000 0.997 40 T HN 0.764 nan 8.240 nan 0.000 0.443 41 E N 1.557 121.766 120.200 0.015 0.000 2.384 41 E HA 0.188 4.539 4.350 0.002 0.000 0.266 41 E C 1.069 177.690 176.600 0.035 0.000 1.012 41 E CA 0.170 56.582 56.400 0.020 0.000 0.901 41 E CB 0.636 30.345 29.700 0.014 0.000 0.967 41 E HN 0.696 nan 8.360 nan 0.000 0.435 42 T N 0.301 114.892 114.554 0.061 0.000 3.044 42 T HA 0.240 4.591 4.350 0.002 0.000 0.260 42 T C 0.118 174.914 174.700 0.160 0.000 1.019 42 T CA -0.300 61.868 62.100 0.115 0.000 0.921 42 T CB 0.195 69.182 68.868 0.197 0.000 1.053 42 T HN 0.137 nan 8.240 nan 0.000 0.533 43 V N 2.294 122.267 119.914 0.098 0.000 2.384 43 V HA 0.531 4.652 4.120 0.002 0.000 0.287 43 V C -0.231 175.888 176.094 0.042 0.000 1.020 43 V CA -1.018 61.333 62.300 0.085 0.000 0.850 43 V CB 1.322 33.156 31.823 0.017 0.000 0.987 43 V HN 0.303 nan 8.190 nan 0.000 0.436 44 E N 3.288 123.512 120.200 0.041 0.000 2.316 44 E HA 0.348 4.699 4.350 0.002 0.000 0.275 44 E C 0.766 177.377 176.600 0.019 0.000 1.029 44 E CA 0.216 56.629 56.400 0.022 0.000 0.871 44 E CB 1.211 30.920 29.700 0.015 0.000 1.022 44 E HN 0.807 nan 8.360 nan 0.000 0.418 45 T N -0.304 114.260 114.554 0.017 0.000 3.058 45 T HA 0.170 4.521 4.350 0.002 0.000 0.278 45 T C 0.073 174.788 174.700 0.024 0.000 0.974 45 T CA -0.407 61.705 62.100 0.019 0.000 0.893 45 T CB 0.172 69.047 68.868 0.012 0.000 1.138 45 T HN 0.319 nan 8.240 nan 0.000 0.529 46 T N 3.977 118.544 114.554 0.022 0.000 2.728 46 T HA 0.508 4.859 4.350 0.002 0.000 0.296 46 T C -0.391 174.330 174.700 0.035 0.000 0.940 46 T CA -0.492 61.623 62.100 0.025 0.000 1.013 46 T CB 0.888 69.765 68.868 0.016 0.000 0.912 46 T HN 0.357 nan 8.240 nan 0.000 0.484 47 N N 2.703 121.432 118.700 0.049 0.000 2.361 47 N HA 0.476 5.217 4.740 0.002 0.000 0.302 47 N C -1.228 174.314 175.510 0.053 0.000 1.074 47 N CA -0.762 52.334 53.050 0.076 0.000 0.850 47 N CB 0.670 39.228 38.487 0.118 0.000 1.228 47 N HN 0.338 nan 8.380 nan 0.000 0.491 48 I N 2.790 123.388 120.570 0.046 0.000 2.312 48 I HA 0.212 4.383 4.170 0.002 0.000 0.290 48 I C 0.821 176.949 176.117 0.017 0.000 1.008 48 I CA -0.281 61.034 61.300 0.025 0.000 1.226 48 I CB 1.404 39.413 38.000 0.014 0.000 1.371 48 I HN 0.478 nan 8.210 nan 0.000 0.468 49 K N 6.250 126.658 120.400 0.012 0.000 2.878 49 K HA 0.121 4.442 4.320 0.002 0.000 0.242 49 K C -0.199 176.395 176.600 -0.010 0.000 0.985 49 K CA 0.189 56.474 56.287 -0.003 0.000 1.168 49 K CB -0.369 32.133 32.500 0.003 0.000 0.993 49 K HN 0.480 nan 8.250 nan 0.000 0.476 50 K N 0.976 121.376 120.400 0.000 0.000 2.469 50 K HA 0.370 4.691 4.320 0.002 0.000 0.254 50 K C -0.727 175.902 176.600 0.048 0.000 0.939 50 K CA -0.843 55.452 56.287 0.013 0.000 0.812 50 K CB 2.002 34.514 32.500 0.020 0.000 1.301 50 K HN -0.103 nan 8.250 nan 0.000 0.433 51 I N 2.336 122.937 120.570 0.052 0.000 2.322 51 I HA 0.076 4.247 4.170 0.002 0.000 0.292 51 I C 0.031 176.246 176.117 0.164 0.000 1.060 51 I CA -0.569 60.806 61.300 0.125 0.000 1.309 51 I CB 0.110 38.097 38.000 -0.021 0.000 1.415 51 I HN 0.576 nan 8.210 nan 0.000 0.492 52 c N 5.713 124.517 118.600 0.340 0.000 2.416 52 c HA 0.216 4.787 4.570 0.002 0.000 0.355 52 c C 1.844 176.093 174.090 0.265 0.000 1.211 52 c CA -0.319 56.151 56.329 0.235 0.000 1.699 52 c CB -0.706 41.890 42.510 0.144 0.000 2.310 52 c HN 0.877 nan 8.230 nan 0.000 0.539 53 T N -0.626 114.003 114.554 0.125 0.000 3.023 53 T HA 0.037 4.388 4.350 0.002 0.000 0.253 53 T C 0.612 175.350 174.700 0.064 0.000 1.038 53 T CA -0.015 62.129 62.100 0.073 0.000 0.962 53 T CB -0.027 68.848 68.868 0.013 0.000 1.018 53 T HN 0.734 nan 8.240 nan 0.000 0.521 54 Q N 1.028 120.866 119.800 0.064 0.000 2.283 54 Q HA 0.298 4.639 4.340 0.002 0.000 0.301 54 Q C 1.462 177.492 176.000 0.050 0.000 1.063 54 Q CA 1.482 57.313 55.803 0.046 0.000 0.952 54 Q CB -0.179 28.582 28.738 0.038 0.000 1.166 54 Q HN 0.654 nan 8.270 nan 0.000 0.381 55 G N 3.613 112.436 108.800 0.037 0.000 2.383 55 G HA2 -0.231 3.730 3.960 0.002 0.000 0.229 55 G HA3 -0.231 3.730 3.960 0.002 0.000 0.229 55 G C -0.129 174.792 174.900 0.036 0.000 1.089 55 G CA 0.224 45.346 45.100 0.036 0.000 0.640 55 G HN 0.571 nan 8.290 nan 0.000 0.510 56 K N 0.754 121.179 120.400 0.042 0.000 2.138 56 K HA 0.480 4.801 4.320 0.002 0.000 0.251 56 K C 0.347 176.959 176.600 0.020 0.000 1.015 56 K CA -0.475 55.831 56.287 0.031 0.000 0.917 56 K CB 0.684 33.199 32.500 0.026 0.000 1.021 56 K HN 0.317 nan 8.250 nan 0.000 0.485 57 R N 2.334 122.843 120.500 0.015 0.000 2.346 57 R HA 0.222 4.563 4.340 0.002 0.000 0.309 57 R C -2.185 174.122 176.300 0.011 0.000 1.119 57 R CA -1.596 54.516 56.100 0.020 0.000 1.112 57 R CB 0.867 31.184 30.300 0.029 0.000 1.132 57 R HN 0.395 nan 8.270 nan 0.000 0.538 58 P HA 0.195 nan 4.420 nan 0.000 0.284 58 P C -0.727 176.561 177.300 -0.019 0.000 1.258 58 P CA -0.418 62.660 63.100 -0.037 0.000 0.824 58 P CB 1.639 33.308 31.700 -0.052 0.000 1.038 59 T N 1.414 115.926 114.554 -0.070 0.000 2.847 59 T HA 0.208 4.559 4.350 0.002 0.000 0.291 59 T C -1.014 173.552 174.700 -0.223 0.000 0.998 59 T CA -0.113 61.923 62.100 -0.106 0.000 0.967 59 T CB 0.312 69.109 68.868 -0.118 0.000 0.954 59 T HN 0.293 nan 8.240 nan 0.000 0.441 60 D N 3.738 124.031 120.400 -0.177 0.000 2.456 60 D HA 0.247 4.888 4.640 0.002 0.000 0.219 60 D C 1.146 177.246 176.300 -0.334 0.000 1.126 60 D CA -0.526 53.355 54.000 -0.199 0.000 0.890 60 D CB 0.569 41.319 40.800 -0.083 0.000 1.025 60 D HN 0.419 nan 8.370 nan 0.000 0.511 61 L N 2.923 123.827 121.223 -0.532 0.000 2.362 61 L HA 0.035 4.376 4.340 0.002 0.000 0.219 61 L C 1.991 178.635 176.870 -0.377 0.000 1.134 61 L CA 0.721 55.078 54.840 -0.804 0.000 0.807 61 L CB -0.604 41.015 42.059 -0.734 0.000 0.927 61 L HN 0.674 nan 8.230 nan 0.000 0.447 62 G N 0.860 109.539 108.800 -0.201 0.000 2.665 62 G HA2 -0.476 3.485 3.960 0.002 0.000 0.326 62 G HA3 -0.476 3.485 3.960 0.002 0.000 0.326 62 G C 0.965 175.825 174.900 -0.068 0.000 1.231 62 G CA 0.729 45.780 45.100 -0.080 0.000 0.992 62 G HN 0.438 nan 8.290 nan 0.000 0.549 63 Q N 0.577 120.371 119.800 -0.009 0.000 2.437 63 Q HA -0.003 4.338 4.340 0.002 0.000 0.210 63 Q C 1.535 177.524 176.000 -0.018 0.000 0.972 63 Q CA 1.585 57.383 55.803 -0.007 0.000 0.903 63 Q CB -0.730 28.020 28.738 0.019 0.000 0.967 63 Q HN 1.029 nan 8.270 nan 0.000 0.486 64 c N 2.229 120.808 118.600 -0.035 0.000 2.285 64 c HA 0.771 5.342 4.570 0.002 0.000 0.335 64 c C 0.957 174.950 174.090 -0.163 0.000 1.267 64 c CA -0.312 55.984 56.329 -0.055 0.000 1.762 64 c CB 0.001 42.535 42.510 0.039 0.000 2.365 64 c HN 0.505 nan 8.230 nan 0.000 0.527 65 G N 4.758 113.481 108.800 -0.129 0.000 2.527 65 G HA2 0.353 4.314 3.960 0.002 0.000 0.248 65 G HA3 0.353 4.314 3.960 0.002 0.000 0.248 65 G C 0.559 175.320 174.900 -0.232 0.000 1.231 65 G CA -0.441 44.556 45.100 -0.172 0.000 0.838 65 G HN 0.893 nan 8.290 nan 0.000 0.570 66 L N 1.683 122.743 121.223 -0.271 0.000 1.989 66 L HA -0.059 4.282 4.340 0.002 0.000 0.211 66 L C 2.762 179.459 176.870 -0.289 0.000 1.071 66 L CA 1.528 56.188 54.840 -0.299 0.000 0.749 66 L CB -0.738 41.154 42.059 -0.277 0.000 0.890 66 L HN 0.594 nan 8.230 nan 0.000 0.431 67 L N -0.832 120.159 121.223 -0.387 0.000 2.265 67 L HA -0.132 4.209 4.340 0.002 0.000 0.215 67 L C 2.443 179.050 176.870 -0.440 0.000 1.117 67 L CA 0.917 55.393 54.840 -0.607 0.000 0.782 67 L CB -1.376 40.026 42.059 -1.095 0.000 0.914 67 L HN 0.478 nan 8.230 nan 0.000 0.441 68 G N 0.198 108.850 108.800 -0.247 0.000 2.432 68 G HA2 -0.305 3.656 3.960 0.002 0.000 0.219 68 G HA3 -0.305 3.656 3.960 0.002 0.000 0.219 68 G C 1.676 176.543 174.900 -0.055 0.000 1.135 68 G CA 1.266 46.308 45.100 -0.097 0.000 0.767 68 G HN 0.468 nan 8.290 nan 0.000 0.550 69 T N -0.646 113.875 114.554 -0.054 0.000 3.025 69 T HA 0.077 4.428 4.350 0.002 0.000 0.270 69 T C 2.230 176.960 174.700 0.050 0.000 1.126 69 T CA 0.880 63.018 62.100 0.063 0.000 1.105 69 T CB -0.172 68.811 68.868 0.190 0.000 0.884 69 T HN 0.240 nan 8.240 nan 0.000 0.522 70 L N 0.250 121.445 121.223 -0.047 0.000 2.202 70 L HA 0.276 4.617 4.340 0.002 0.000 0.205 70 L C 2.644 179.446 176.870 -0.114 0.000 1.083 70 L CA 0.917 55.712 54.840 -0.076 0.000 0.790 70 L CB -0.291 41.694 42.059 -0.123 0.000 0.942 70 L HN 0.390 nan 8.230 nan 0.000 0.452 71 I N -3.393 117.077 120.570 -0.168 0.000 2.927 71 I HA 0.350 4.521 4.170 0.002 0.000 0.268 71 I C 1.092 177.185 176.117 -0.039 0.000 1.153 71 I CA 0.725 61.864 61.300 -0.267 0.000 1.459 71 I CB -0.194 37.340 38.000 -0.777 0.000 1.149 71 I HN 0.211 nan 8.210 nan 0.000 0.443 72 G N 3.480 112.307 108.800 0.044 0.000 2.520 72 G HA2 -0.114 3.847 3.960 0.002 0.000 0.264 72 G HA3 -0.114 3.847 3.960 0.002 0.000 0.264 72 G C -2.562 172.408 174.900 0.117 0.000 1.140 72 G CA -0.328 44.823 45.100 0.085 0.000 1.012 72 G HN 0.352 nan 8.290 nan 0.000 0.511 73 P HA 0.256 nan 4.420 nan 0.000 0.274 73 P C -1.771 175.531 177.300 0.004 0.000 1.246 73 P CA -1.525 61.584 63.100 0.014 0.000 0.795 73 P CB 0.839 32.581 31.700 0.070 0.000 1.006 74 P HA -0.195 nan 4.420 nan 0.000 0.217 74 P C 1.391 178.695 177.300 0.006 0.000 1.148 74 P CA 1.799 64.891 63.100 -0.012 0.000 0.828 74 P CB -0.227 31.461 31.700 -0.020 0.000 0.783 75 Q N -1.680 118.132 119.800 0.020 0.000 2.226 75 Q HA -0.097 4.244 4.340 0.002 0.000 0.204 75 Q C 1.379 177.432 176.000 0.089 0.000 0.975 75 Q CA 1.223 57.052 55.803 0.043 0.000 0.866 75 Q CB -1.050 27.712 28.738 0.039 0.000 0.915 75 Q HN 0.280 nan 8.270 nan 0.000 0.440 76 c N 0.333 118.986 118.600 0.088 0.000 3.000 76 c HA 0.207 4.778 4.570 0.002 0.000 0.286 76 c C 1.076 175.216 174.090 0.083 0.000 1.343 76 c CA -0.801 55.622 56.329 0.157 0.000 1.742 76 c CB -0.464 42.121 42.510 0.125 0.000 2.200 76 c HN 0.401 nan 8.230 nan 0.000 0.621 77 D N 1.423 121.827 120.400 0.008 0.000 2.182 77 D HA -0.132 4.509 4.640 0.002 0.000 0.201 77 D C 2.249 178.485 176.300 -0.107 0.000 0.986 77 D CA 1.316 55.298 54.000 -0.030 0.000 0.847 77 D CB 0.067 40.845 40.800 -0.036 0.000 0.942 77 D HN 0.491 nan 8.370 nan 0.000 0.467 78 Q N -0.722 118.918 119.800 -0.268 0.000 2.124 78 Q HA -0.095 4.246 4.340 0.002 0.000 0.202 78 Q C 1.057 176.707 176.000 -0.583 0.000 0.977 78 Q CA 0.885 56.336 55.803 -0.586 0.000 0.850 78 Q CB -0.320 27.751 28.738 -1.111 0.000 0.901 78 Q HN 0.450 nan 8.270 nan 0.000 0.429 79 F N -0.127 119.840 119.950 0.029 0.000 2.791 79 F HA 0.270 4.798 4.527 0.002 0.000 0.308 79 F C 1.499 177.417 175.800 0.196 0.000 1.138 79 F CA -0.326 57.731 58.000 0.096 0.000 1.294 79 F CB -0.038 38.919 39.000 -0.073 0.000 0.975 79 F HN -0.129 nan 8.300 nan 0.000 0.512 80 L N 0.235 121.587 121.223 0.214 0.000 2.079 80 L HA -0.127 4.214 4.340 0.002 0.000 0.210 80 L C 0.596 177.569 176.870 0.172 0.000 1.081 80 L CA 1.682 56.623 54.840 0.169 0.000 0.752 80 L CB -0.169 41.939 42.059 0.083 0.000 0.896 80 L HN 0.243 nan 8.230 nan 0.000 0.433 81 E N 0.266 120.559 120.200 0.155 0.000 3.568 81 E HA 0.178 4.529 4.350 0.002 0.000 0.213 81 E C -0.761 175.900 176.600 0.103 0.000 1.197 81 E CA -0.385 56.061 56.400 0.076 0.000 1.126 81 E CB 0.398 30.119 29.700 0.035 0.000 1.285 81 E HN 0.143 nan 8.360 nan 0.000 0.418 82 F N -0.333 119.676 119.950 0.100 0.000 2.380 82 F HA 0.598 5.126 4.527 0.001 0.000 0.325 82 F C 0.258 176.103 175.800 0.076 0.000 1.136 82 F CA -0.747 57.327 58.000 0.122 0.000 1.171 82 F CB 1.208 40.325 39.000 0.196 0.000 1.230 82 F HN -0.056 nan 8.300 nan 0.000 0.554 83 S N 1.596 117.391 115.700 0.158 0.000 2.750 83 S HA 0.612 5.083 4.470 0.002 0.000 0.276 83 S C -1.046 173.632 174.600 0.129 0.000 1.165 83 S CA -0.025 58.193 58.200 0.030 0.000 1.047 83 S CB 0.236 63.445 63.200 0.015 0.000 1.056 83 S HN 1.249 nan 8.310 nan 0.000 0.481 84 S N 2.731 118.504 115.700 0.123 0.000 2.656 84 S HA 0.650 5.121 4.470 0.002 0.000 0.273 84 S C -1.180 173.451 174.600 0.052 0.000 1.168 84 S CA -0.564 57.698 58.200 0.103 0.000 0.817 84 S CB 1.502 64.783 63.200 0.135 0.000 1.146 84 S HN 0.579 nan 8.310 nan 0.000 0.475 85 D N -0.375 120.039 120.400 0.024 0.000 2.563 85 D HA 0.480 5.121 4.640 0.002 0.000 0.237 85 D C -0.297 175.989 176.300 -0.023 0.000 1.282 85 D CA -0.111 53.892 54.000 0.005 0.000 0.816 85 D CB 0.283 41.089 40.800 0.010 0.000 1.066 85 D HN 0.436 nan 8.370 nan 0.000 0.501 86 L N 0.365 121.560 121.223 -0.047 0.000 2.830 86 L HA 0.415 4.756 4.340 0.002 0.000 0.259 86 L C -2.129 174.658 176.870 -0.138 0.000 0.943 86 L CA -0.410 54.353 54.840 -0.128 0.000 0.997 86 L CB 1.455 43.400 42.059 -0.190 0.000 1.427 86 L HN 0.001 nan 8.230 nan 0.000 0.456 87 I N 6.048 126.526 120.570 -0.153 0.000 2.354 87 I HA 0.419 4.590 4.170 0.002 0.000 0.286 87 I C -0.694 175.283 176.117 -0.234 0.000 1.007 87 I CA -0.474 60.715 61.300 -0.185 0.000 1.167 87 I CB 1.495 39.406 38.000 -0.148 0.000 1.320 87 I HN 0.421 nan 8.210 nan 0.000 0.458 88 I N 6.476 126.890 120.570 -0.260 0.000 2.306 88 I HA 0.215 4.386 4.170 0.002 0.000 0.288 88 I C 0.486 176.453 176.117 -0.251 0.000 1.036 88 I CA -0.135 61.019 61.300 -0.242 0.000 1.221 88 I CB 0.457 38.325 38.000 -0.220 0.000 1.385 88 I HN 0.502 nan 8.210 nan 0.000 0.472 89 E N 6.055 126.123 120.200 -0.220 0.000 2.374 89 E HA 0.428 4.779 4.350 0.002 0.000 0.260 89 E C -0.225 176.275 176.600 -0.167 0.000 1.101 89 E CA -0.621 55.654 56.400 -0.209 0.000 0.907 89 E CB 1.008 30.599 29.700 -0.181 0.000 1.014 89 E HN 0.339 nan 8.360 nan 0.000 0.427 90 R N 1.370 121.778 120.500 -0.154 0.000 2.854 90 R HA 0.262 4.603 4.340 0.002 0.000 0.271 90 R C 0.820 177.064 176.300 -0.093 0.000 0.994 90 R CA -0.694 55.338 56.100 -0.114 0.000 0.945 90 R CB 1.182 31.419 30.300 -0.106 0.000 1.194 90 R HN 0.529 nan 8.270 nan 0.000 0.476 91 R N 1.407 121.865 120.500 -0.071 0.000 2.096 91 R HA -0.122 4.219 4.340 0.002 0.000 0.235 91 R C 1.309 177.579 176.300 -0.051 0.000 1.127 91 R CA 1.780 57.845 56.100 -0.057 0.000 0.968 91 R CB 0.274 30.547 30.300 -0.044 0.000 0.861 91 R HN 0.575 nan 8.270 nan 0.000 0.440 92 E N 0.001 120.173 120.200 -0.048 0.000 2.482 92 E HA -0.027 4.324 4.350 0.002 0.000 0.196 92 E C 0.448 177.023 176.600 -0.042 0.000 1.047 92 E CA 0.503 56.880 56.400 -0.038 0.000 0.869 92 E CB -0.201 29.482 29.700 -0.030 0.000 0.836 92 E HN 0.257 nan 8.360 nan 0.000 0.520 93 G N 1.603 110.366 108.800 -0.062 0.000 2.406 93 G HA2 0.310 4.271 3.960 0.002 0.000 0.251 93 G HA3 0.310 4.271 3.960 0.002 0.000 0.251 93 G C -0.133 174.730 174.900 -0.061 0.000 1.271 93 G CA 0.384 45.440 45.100 -0.073 0.000 0.859 93 G HN 0.247 nan 8.290 nan 0.000 0.540 94 T N -0.969 113.559 114.554 -0.043 0.000 2.906 94 T HA 0.461 4.812 4.350 0.002 0.000 0.295 94 T C -0.078 174.613 174.700 -0.015 0.000 1.075 94 T CA -0.843 61.243 62.100 -0.023 0.000 1.005 94 T CB 2.568 71.438 68.868 0.004 0.000 1.136 94 T HN 0.248 nan 8.240 nan 0.000 0.498 95 D N 0.294 120.698 120.400 0.005 0.000 2.355 95 D HA 0.220 4.861 4.640 0.002 0.000 0.206 95 D C 0.656 177.040 176.300 0.140 0.000 1.010 95 D CA 0.624 54.633 54.000 0.014 0.000 0.875 95 D CB 0.323 41.097 40.800 -0.043 0.000 0.966 95 D HN 0.700 nan 8.370 nan 0.000 0.512 96 I N -2.152 118.526 120.570 0.181 0.000 2.994 96 I HA 0.311 4.482 4.170 0.002 0.000 0.306 96 I C 0.808 177.050 176.117 0.208 0.000 1.195 96 I CA -1.036 60.450 61.300 0.309 0.000 1.001 96 I CB 1.715 39.923 38.000 0.346 0.000 1.244 96 I HN -0.189 nan 8.210 nan 0.000 0.437 97 c N 0.407 119.127 118.600 0.200 0.000 2.426 97 c HA 0.331 4.902 4.570 0.002 0.000 0.318 97 c C 1.013 175.177 174.090 0.124 0.000 1.451 97 c CA -0.042 56.335 56.329 0.080 0.000 2.090 97 c CB -0.900 41.594 42.510 -0.028 0.000 2.151 97 c HN 0.743 nan 8.230 nan 0.000 0.608 98 Y N 5.569 125.890 120.300 0.035 0.000 2.544 98 Y HA 0.350 4.901 4.550 0.002 0.000 0.330 98 Y C -1.880 174.104 175.900 0.139 0.000 1.136 98 Y CA -1.956 56.201 58.100 0.096 0.000 1.417 98 Y CB 0.062 38.589 38.460 0.112 0.000 1.229 98 Y HN 0.305 nan 8.280 nan 0.000 0.532 99 P HA 0.191 nan 4.420 nan 0.000 0.266 99 P C -0.167 177.130 177.300 -0.005 0.000 1.180 99 P CA 0.918 63.936 63.100 -0.136 0.000 0.765 99 P CB 0.456 32.002 31.700 -0.257 0.000 0.806 100 G N 0.456 109.273 108.800 0.029 0.000 2.317 100 G HA2 0.302 4.263 3.960 0.002 0.000 0.445 100 G HA3 0.302 4.263 3.960 0.002 0.000 0.445 100 G C -1.800 173.135 174.900 0.058 0.000 1.486 100 G CA -0.922 44.193 45.100 0.026 0.000 0.991 100 G HN 0.780 nan 8.290 nan 0.000 0.660 101 R N 0.392 120.903 120.500 0.018 0.000 2.621 101 R HA 0.642 4.983 4.340 0.002 0.000 0.284 101 R C -1.055 175.271 176.300 0.042 0.000 0.998 101 R CA -0.882 55.268 56.100 0.084 0.000 0.895 101 R CB 1.129 31.464 30.300 0.059 0.000 1.195 101 R HN 0.351 nan 8.270 nan 0.000 0.450 102 F N 1.677 121.637 119.950 0.017 0.000 2.506 102 F HA 0.078 4.606 4.527 0.002 0.000 0.351 102 F C 1.281 177.070 175.800 -0.018 0.000 1.136 102 F CA 0.861 58.861 58.000 -0.001 0.000 1.298 102 F CB 1.080 40.070 39.000 -0.017 0.000 1.145 102 F HN 0.456 nan 8.300 nan 0.000 0.593 103 T N 0.528 115.147 114.554 0.108 0.000 2.837 103 T HA 0.261 4.612 4.350 0.002 0.000 0.285 103 T C 0.077 174.951 174.700 0.291 0.000 0.984 103 T CA -0.874 61.272 62.100 0.076 0.000 1.049 103 T CB 0.879 69.662 68.868 -0.142 0.000 0.947 103 T HN 0.614 nan 8.240 nan 0.000 0.472 104 N N 1.802 120.638 118.700 0.228 0.000 2.725 104 N HA -0.183 4.558 4.740 0.002 0.000 0.251 104 N C 1.101 176.826 175.510 0.358 0.000 1.031 104 N CA 1.086 54.305 53.050 0.283 0.000 0.720 104 N CB -0.769 37.887 38.487 0.281 0.000 0.930 104 N HN 1.024 nan 8.380 nan 0.000 0.543 105 E N -0.273 120.056 120.200 0.216 0.000 2.077 105 E HA -0.225 4.126 4.350 0.002 0.000 0.193 105 E C 1.442 178.027 176.600 -0.026 0.000 0.989 105 E CA 1.252 57.703 56.400 0.085 0.000 0.800 105 E CB -0.142 29.589 29.700 0.051 0.000 0.746 105 E HN 0.375 nan 8.360 nan 0.000 0.452 106 E N 1.307 121.514 120.200 0.012 0.000 2.106 106 E HA -0.113 4.238 4.350 0.002 0.000 0.192 106 E C 2.011 178.598 176.600 -0.022 0.000 0.984 106 E CA 1.524 57.908 56.400 -0.027 0.000 0.806 106 E CB -0.181 29.516 29.700 -0.005 0.000 0.750 106 E HN 0.243 nan 8.360 nan 0.000 0.458 107 S N 0.162 115.903 115.700 0.068 0.000 2.370 107 S HA -0.161 4.310 4.470 0.002 0.000 0.226 107 S C 1.685 176.265 174.600 -0.033 0.000 1.033 107 S CA 1.116 59.385 58.200 0.115 0.000 1.011 107 S CB -0.396 62.996 63.200 0.321 0.000 0.852 107 S HN 0.264 nan 8.310 nan 0.000 0.457 108 L N 2.021 123.114 121.223 -0.217 0.000 2.056 108 L HA 0.017 4.358 4.340 0.002 0.000 0.207 108 L C 2.254 178.872 176.870 -0.420 0.000 1.078 108 L CA 1.589 56.037 54.840 -0.654 0.000 0.749 108 L CB -0.639 40.776 42.059 -1.074 0.000 0.901 108 L HN 0.142 nan 8.230 nan 0.000 0.433 109 R N -0.882 119.434 120.500 -0.306 0.000 2.080 109 R HA -0.213 4.128 4.340 0.002 0.000 0.236 109 R C 2.212 178.388 176.300 -0.207 0.000 1.137 109 R CA 2.037 57.985 56.100 -0.254 0.000 0.943 109 R CB -0.496 29.685 30.300 -0.199 0.000 0.846 109 R HN 0.537 nan 8.270 nan 0.000 0.431 110 Q N 0.243 119.949 119.800 -0.158 0.000 2.135 110 Q HA -0.167 4.174 4.340 0.002 0.000 0.204 110 Q C 2.169 178.067 176.000 -0.171 0.000 0.981 110 Q CA 1.428 57.154 55.803 -0.129 0.000 0.856 110 Q CB -0.163 28.529 28.738 -0.076 0.000 0.902 110 Q HN 0.423 nan 8.270 nan 0.000 0.425 111 I N 0.255 120.697 120.570 -0.213 0.000 2.202 111 I HA -0.273 3.898 4.170 0.002 0.000 0.242 111 I C 2.089 177.933 176.117 -0.455 0.000 1.091 111 I CA 1.007 62.126 61.300 -0.302 0.000 1.368 111 I CB -0.193 37.652 38.000 -0.258 0.000 1.058 111 I HN 0.201 nan 8.210 nan 0.000 0.410 112 L N 0.239 121.247 121.223 -0.358 0.000 2.201 112 L HA -0.148 4.193 4.340 0.002 0.000 0.212 112 L C 2.671 179.425 176.870 -0.194 0.000 1.105 112 L CA 1.063 55.734 54.840 -0.281 0.000 0.775 112 L CB -0.435 41.526 42.059 -0.164 0.000 0.913 112 L HN 0.191 nan 8.230 nan 0.000 0.440 113 R N 0.345 120.732 120.500 -0.188 0.000 2.148 113 R HA -0.131 4.210 4.340 0.002 0.000 0.227 113 R C 1.921 178.145 176.300 -0.126 0.000 1.103 113 R CA 1.191 57.210 56.100 -0.136 0.000 0.983 113 R CB -0.091 30.131 30.300 -0.129 0.000 0.874 113 R HN 0.464 nan 8.270 nan 0.000 0.451 114 R N -0.042 120.351 120.500 -0.178 0.000 2.393 114 R HA 0.128 4.469 4.340 0.002 0.000 0.244 114 R C 1.349 177.532 176.300 -0.195 0.000 0.920 114 R CA 0.602 56.609 56.100 -0.155 0.000 1.076 114 R CB 0.264 30.479 30.300 -0.140 0.000 1.119 114 R HN -0.018 nan 8.270 nan 0.000 0.524 115 S N -0.044 115.491 115.700 -0.274 0.000 2.489 115 S HA 0.108 4.579 4.470 0.002 0.000 0.228 115 S C 1.665 176.208 174.600 -0.096 0.000 0.995 115 S CA 0.330 58.323 58.200 -0.344 0.000 0.934 115 S CB -0.039 62.861 63.200 -0.500 0.000 0.771 115 S HN 0.625 nan 8.310 nan 0.000 0.522 116 G N 0.513 109.273 108.800 -0.068 0.000 2.162 116 G HA2 0.219 4.180 3.960 0.002 0.000 0.260 116 G HA3 0.219 4.180 3.960 0.002 0.000 0.260 116 G C 0.894 175.738 174.900 -0.094 0.000 0.976 116 G CA 0.128 45.206 45.100 -0.037 0.000 0.655 116 G HN 1.936 nan 8.290 nan 0.000 0.533 117 G N -0.986 107.682 108.800 -0.220 0.000 2.603 117 G HA2 0.355 4.315 3.960 0.002 0.000 0.686 117 G HA3 0.355 4.315 3.960 0.002 0.000 0.686 117 G C -0.244 174.339 174.900 -0.528 0.000 1.286 117 G CA -0.147 44.492 45.100 -0.767 0.000 0.871 117 G HN 1.932 nan 8.290 nan 0.000 0.568 118 I N -2.121 118.018 120.570 -0.719 0.000 2.569 118 I HA 0.877 5.048 4.170 0.002 0.000 0.296 118 I C 0.411 176.437 176.117 -0.152 0.000 1.028 118 I CA -0.867 60.278 61.300 -0.258 0.000 1.082 118 I CB 2.400 40.305 38.000 -0.158 0.000 1.264 118 I HN 1.237 nan 8.210 nan 0.000 0.429 119 G N 4.871 113.657 108.800 -0.023 0.000 2.502 119 G HA2 0.393 4.354 3.960 0.002 0.000 0.311 119 G HA3 0.393 4.354 3.960 0.002 0.000 0.311 119 G C -0.688 174.274 174.900 0.104 0.000 1.270 119 G CA -0.681 44.436 45.100 0.028 0.000 0.948 119 G HN 0.521 nan 8.290 nan 0.000 0.487 120 K N 1.902 122.340 120.400 0.063 0.000 2.276 120 K HA 0.274 4.595 4.320 0.002 0.000 0.283 120 K C -0.431 176.229 176.600 0.101 0.000 1.044 120 K CA -0.173 56.157 56.287 0.072 0.000 0.944 120 K CB 2.412 34.930 32.500 0.030 0.000 1.012 120 K HN 0.652 nan 8.250 nan 0.000 0.472 121 E N 1.017 121.309 120.200 0.153 0.000 2.234 121 E HA 0.106 4.457 4.350 0.002 0.000 0.266 121 E C -1.148 175.500 176.600 0.079 0.000 0.877 121 E CA -0.376 56.115 56.400 0.151 0.000 0.758 121 E CB 1.745 31.623 29.700 0.297 0.000 1.170 121 E HN 0.439 nan 8.360 nan 0.000 0.415 122 S N 4.195 119.923 115.700 0.047 0.000 2.516 122 S HA 0.058 4.528 4.470 0.002 0.000 0.282 122 S C 1.143 175.729 174.600 -0.024 0.000 1.286 122 S CA -0.042 58.156 58.200 -0.003 0.000 1.066 122 S CB 0.396 63.603 63.200 0.012 0.000 0.884 122 S HN 0.679 nan 8.310 nan 0.000 0.491 123 M N 4.240 123.716 119.600 -0.207 0.000 2.562 123 M HA 0.120 4.601 4.480 0.002 0.000 0.257 123 M C 1.479 177.589 176.300 -0.316 0.000 1.099 123 M CA 0.777 55.828 55.300 -0.415 0.000 1.099 123 M CB -0.462 31.583 32.600 -0.924 0.000 1.427 123 M HN 0.995 nan 8.290 nan 0.000 0.489 124 G N 1.670 110.361 108.800 -0.181 0.000 2.298 124 G HA2 -0.252 3.709 3.960 0.002 0.000 0.287 124 G HA3 -0.252 3.709 3.960 0.002 0.000 0.287 124 G C -0.326 174.628 174.900 0.090 0.000 1.075 124 G CA -0.341 44.747 45.100 -0.020 0.000 0.960 124 G HN 0.470 nan 8.290 nan 0.000 0.502 125 F N 0.681 120.637 119.950 0.011 0.000 2.421 125 F HA 0.643 5.171 4.527 0.002 0.000 0.337 125 F C 1.004 176.570 175.800 -0.391 0.000 1.105 125 F CA -0.320 57.579 58.000 -0.169 0.000 1.049 125 F CB 2.222 41.168 39.000 -0.090 0.000 1.139 125 F HN 0.254 nan 8.300 nan 0.000 0.479 126 T N -0.163 114.174 114.554 -0.362 0.000 2.893 126 T HA 0.617 4.968 4.350 0.002 0.000 0.293 126 T C -1.379 172.998 174.700 -0.540 0.000 1.027 126 T CA -0.865 61.023 62.100 -0.353 0.000 0.988 126 T CB 1.464 70.279 68.868 -0.089 0.000 1.043 126 T HN 0.389 nan 8.240 nan 0.000 0.461 127 Y N 0.856 121.231 120.300 0.126 0.000 2.406 127 Y HA 0.654 5.205 4.550 0.002 0.000 0.340 127 Y C 0.429 176.361 175.900 0.052 0.000 0.975 127 Y CA -1.021 57.136 58.100 0.095 0.000 1.056 127 Y CB 2.308 40.847 38.460 0.133 0.000 1.210 127 Y HN 1.003 nan 8.280 nan 0.000 0.448 128 S N 0.148 115.943 115.700 0.157 0.000 2.638 128 S HA 0.813 5.284 4.470 0.002 0.000 0.302 128 S C 0.676 175.296 174.600 0.033 0.000 1.096 128 S CA -0.299 57.949 58.200 0.080 0.000 0.953 128 S CB 1.682 64.909 63.200 0.044 0.000 1.107 128 S HN 1.625 nan 8.310 nan 0.000 0.503 129 G N 0.326 109.120 108.800 -0.009 0.000 2.217 129 G HA2 -0.199 3.762 3.960 0.002 0.000 0.246 129 G HA3 -0.199 3.762 3.960 0.002 0.000 0.246 129 G C -0.014 174.814 174.900 -0.120 0.000 0.990 129 G CA 0.340 45.401 45.100 -0.064 0.000 0.627 129 G HN 1.624 nan 8.290 nan 0.000 0.522 130 I N -3.479 117.035 120.570 -0.093 0.000 3.343 130 I HA 0.901 5.072 4.170 0.002 0.000 0.315 130 I C -0.222 175.873 176.117 -0.037 0.000 1.153 130 I CA -1.992 59.232 61.300 -0.126 0.000 0.952 130 I CB 1.493 39.355 38.000 -0.230 0.000 1.287 130 I HN -0.056 nan 8.210 nan 0.000 0.472 131 R N 0.196 120.674 120.500 -0.037 0.000 2.532 131 R HA 0.526 4.867 4.340 0.002 0.000 0.295 131 R C 0.113 176.410 176.300 -0.005 0.000 0.968 131 R CA -0.134 55.951 56.100 -0.024 0.000 0.916 131 R CB 1.745 32.003 30.300 -0.070 0.000 1.124 131 R HN 0.864 nan 8.270 nan 0.000 0.463 132 T N -2.802 111.765 114.554 0.021 0.000 3.040 132 T HA -0.005 4.346 4.350 0.002 0.000 0.266 132 T C 0.574 175.285 174.700 0.018 0.000 1.005 132 T CA -0.371 61.757 62.100 0.047 0.000 0.906 132 T CB -0.021 68.947 68.868 0.166 0.000 1.082 132 T HN 0.612 nan 8.240 nan 0.000 0.531 133 N N 1.518 120.198 118.700 -0.033 0.000 2.276 133 N HA 0.151 4.892 4.740 0.002 0.000 0.212 133 N C 0.826 176.255 175.510 -0.135 0.000 1.127 133 N CA -0.315 52.707 53.050 -0.047 0.000 0.834 133 N CB -0.138 38.328 38.487 -0.035 0.000 1.014 133 N HN 0.400 nan 8.380 nan 0.000 0.491 134 G N 0.372 109.026 108.800 -0.243 0.000 2.255 134 G HA2 0.383 4.344 3.960 0.002 0.000 0.267 134 G HA3 0.383 4.344 3.960 0.002 0.000 0.267 134 G C -0.013 174.672 174.900 -0.357 0.000 1.177 134 G CA 0.138 44.957 45.100 -0.468 0.000 1.027 134 G HN 0.547 nan 8.290 nan 0.000 0.437 135 A N 2.447 125.129 122.820 -0.231 0.000 2.309 135 A HA 0.966 5.287 4.320 0.002 0.000 0.317 135 A C 0.126 177.729 177.584 0.031 0.000 1.134 135 A CA -0.566 51.464 52.037 -0.010 0.000 0.866 135 A CB 2.194 21.201 19.000 0.012 0.000 1.329 135 A HN 0.964 nan 8.150 nan 0.000 0.477 136 T N -1.607 113.040 114.554 0.156 0.000 2.889 136 T HA 0.416 4.767 4.350 0.002 0.000 0.315 136 T C 1.061 175.847 174.700 0.143 0.000 1.291 136 T CA 0.278 62.480 62.100 0.170 0.000 1.028 136 T CB 1.224 70.281 68.868 0.314 0.000 1.235 136 T HN 1.366 nan 8.240 nan 0.000 0.491 137 S N 2.182 117.957 115.700 0.126 0.000 2.402 137 S HA -0.009 4.462 4.470 0.002 0.000 0.229 137 S C 2.413 177.070 174.600 0.096 0.000 1.021 137 S CA 1.133 59.387 58.200 0.090 0.000 0.974 137 S CB -0.733 62.510 63.200 0.072 0.000 0.800 137 S HN 0.930 nan 8.310 nan 0.000 0.484 138 A N 0.654 123.562 122.820 0.147 0.000 1.958 138 A HA -0.067 4.254 4.320 0.002 0.000 0.221 138 A C 1.390 179.018 177.584 0.073 0.000 1.178 138 A CA 1.309 53.424 52.037 0.130 0.000 0.642 138 A CB -1.224 17.910 19.000 0.224 0.000 0.816 138 A HN 0.703 nan 8.150 nan 0.000 0.453 139 c N 1.468 120.102 118.600 0.058 0.000 2.248 139 c HA 0.516 5.087 4.570 0.002 0.000 0.320 139 c C 0.430 174.520 174.090 0.000 0.000 1.065 139 c CA -0.622 55.692 56.329 -0.026 0.000 1.558 139 c CB -0.831 41.578 42.510 -0.167 0.000 1.787 139 c HN 0.522 nan 8.230 nan 0.000 0.426 140 T N 0.348 114.905 114.554 0.006 0.000 2.845 140 T HA 0.494 4.845 4.350 0.002 0.000 0.288 140 T C -0.072 174.628 174.700 0.001 0.000 0.980 140 T CA -0.505 61.602 62.100 0.011 0.000 1.071 140 T CB 1.421 70.298 68.868 0.015 0.000 0.941 140 T HN 0.685 nan 8.240 nan 0.000 0.487 141 R N 2.322 122.826 120.500 0.006 0.000 2.644 141 R HA 0.418 4.759 4.340 0.002 0.000 0.271 141 R C -0.262 176.043 176.300 0.007 0.000 1.687 141 R CA -0.021 56.081 56.100 0.004 0.000 1.655 141 R CB -0.029 30.274 30.300 0.004 0.000 1.285 141 R HN 0.993 nan 8.270 nan 0.000 0.643 145 S N -0.035 115.678 115.700 0.022 0.000 2.552 145 S HA 0.534 5.005 4.470 0.002 0.000 0.289 145 S C 0.810 175.437 174.600 0.045 0.000 1.304 145 S CA 0.650 58.871 58.200 0.035 0.000 1.063 145 S CB 0.723 63.940 63.200 0.030 0.000 0.848 145 S HN 1.529 nan 8.310 nan 0.000 0.499 146 S N 2.478 118.220 115.700 0.070 0.000 3.144 146 S HA 0.851 5.322 4.470 0.002 0.000 0.325 146 S C -1.130 173.596 174.600 0.210 0.000 1.161 146 S CA -0.702 57.560 58.200 0.104 0.000 0.920 146 S CB 0.839 64.080 63.200 0.070 0.000 1.340 146 S HN 0.487 nan 8.310 nan 0.000 0.681 147 F N -0.435 119.505 119.950 -0.017 0.000 2.849 147 F HA 0.657 5.185 4.527 0.002 0.000 0.341 147 F C -1.505 174.249 175.800 -0.077 0.000 1.185 147 F CA -1.965 56.011 58.000 -0.040 0.000 1.007 147 F CB 0.687 39.740 39.000 0.089 0.000 1.454 147 F HN 0.679 nan 8.300 nan 0.000 0.518 148 Y N 1.685 121.628 120.300 -0.595 0.000 2.544 148 Y HA 0.333 4.884 4.550 0.002 0.000 0.330 148 Y C 1.245 177.090 175.900 -0.091 0.000 1.136 148 Y CA 0.466 58.348 58.100 -0.364 0.000 1.417 148 Y CB 0.421 38.563 38.460 -0.531 0.000 1.229 148 Y HN 0.584 nan 8.280 nan 0.000 0.532 149 A N 2.559 125.437 122.820 0.097 0.000 2.172 149 A HA -0.100 4.221 4.320 0.002 0.000 0.216 149 A C 1.457 179.098 177.584 0.096 0.000 1.154 149 A CA 1.104 53.198 52.037 0.096 0.000 0.701 149 A CB -0.182 18.854 19.000 0.061 0.000 0.789 149 A HN 0.764 nan 8.150 nan 0.000 0.465 150 E N -1.095 119.154 120.200 0.082 0.000 2.538 150 E HA 0.218 4.569 4.350 0.002 0.000 0.207 150 E C -0.136 176.508 176.600 0.073 0.000 1.002 150 E CA 0.145 56.576 56.400 0.052 0.000 0.952 150 E CB 0.265 29.963 29.700 -0.003 0.000 1.031 150 E HN 0.464 nan 8.360 nan 0.000 0.476 151 M N 0.304 119.998 119.600 0.156 0.000 2.716 151 M HA 0.450 4.931 4.480 0.002 0.000 0.307 151 M C -0.559 175.975 176.300 0.390 0.000 1.223 151 M CA -0.578 54.862 55.300 0.233 0.000 0.871 151 M CB 2.026 34.765 32.600 0.231 0.000 1.739 151 M HN -0.308 nan 8.290 nan 0.000 0.475 152 K N 0.575 121.156 120.400 0.301 0.000 2.507 152 K HA 0.291 4.612 4.320 0.002 0.000 0.252 152 K C -1.477 175.156 176.600 0.056 0.000 0.943 152 K CA -0.507 55.900 56.287 0.200 0.000 0.808 152 K CB 2.332 34.939 32.500 0.179 0.000 1.142 152 K HN 0.532 nan 8.250 nan 0.000 0.426 153 W N 6.711 127.755 121.300 -0.427 0.000 2.433 153 W HA 0.238 4.899 4.660 0.002 0.000 0.331 153 W C -1.011 175.361 176.519 -0.244 0.000 1.110 153 W CA -1.158 55.867 57.345 -0.533 0.000 1.450 153 W CB -0.152 28.687 29.460 -1.035 0.000 1.348 153 W HN 0.486 nan 8.180 nan 0.000 0.415 154 L N 8.438 129.840 121.223 0.298 0.000 2.319 154 L HA 0.341 4.682 4.340 0.002 0.000 0.280 154 L C -0.143 177.059 176.870 0.552 0.000 1.099 154 L CA -0.666 54.354 54.840 0.301 0.000 0.828 154 L CB 0.064 42.296 42.059 0.289 0.000 1.150 154 L HN 0.225 nan 8.230 nan 0.000 0.442 155 L N 0.266 121.702 121.223 0.356 0.000 2.491 155 L HA 0.621 4.962 4.340 0.002 0.000 0.254 155 L C -0.035 176.930 176.870 0.159 0.000 1.048 155 L CA -0.798 54.229 54.840 0.310 0.000 0.855 155 L CB 1.080 43.022 42.059 -0.195 0.000 1.466 155 L HN 0.253 nan 8.230 nan 0.000 0.409 156 S N 0.586 116.360 115.700 0.123 0.000 2.576 156 S HA 0.119 4.590 4.470 0.002 0.000 0.272 156 S C 0.941 175.502 174.600 -0.066 0.000 1.352 156 S CA -0.299 57.900 58.200 -0.001 0.000 1.021 156 S CB 0.098 63.320 63.200 0.037 0.000 0.887 156 S HN 0.729 nan 8.310 nan 0.000 0.542 157 N N 2.324 120.978 118.700 -0.075 0.000 2.443 157 N HA -0.104 4.637 4.740 0.002 0.000 0.184 157 N C 0.751 176.222 175.510 -0.065 0.000 1.037 157 N CA 0.211 53.220 53.050 -0.068 0.000 0.896 157 N CB -0.570 37.882 38.487 -0.059 0.000 0.959 157 N HN 0.529 nan 8.380 nan 0.000 0.442 158 N N 0.737 119.430 118.700 -0.012 0.000 1.763 158 N HA -0.235 4.506 4.740 0.002 0.000 0.220 158 N C 0.312 175.840 175.510 0.030 0.000 1.280 158 N CA 0.764 53.824 53.050 0.016 0.000 0.885 158 N CB -0.518 37.976 38.487 0.012 0.000 1.341 158 N HN 0.291 nan 8.380 nan 0.000 0.667 159 A N 0.494 123.326 122.820 0.020 0.000 2.462 159 A HA 0.527 4.848 4.320 0.002 0.000 0.243 159 A C 0.703 178.327 177.584 0.066 0.000 1.076 159 A CA 0.106 52.158 52.037 0.024 0.000 0.773 159 A CB 0.465 19.462 19.000 -0.004 0.000 1.010 159 A HN 0.309 nan 8.150 nan 0.000 0.493 160 A N 1.534 124.391 122.820 0.062 0.000 2.462 160 A HA 0.482 4.803 4.320 0.002 0.000 0.243 160 A C -0.265 177.396 177.584 0.128 0.000 1.076 160 A CA -0.106 51.995 52.037 0.106 0.000 0.773 160 A CB -0.112 18.930 19.000 0.071 0.000 1.010 160 A HN 0.904 nan 8.150 nan 0.000 0.493 161 F N 3.240 123.235 119.950 0.074 0.000 2.411 161 F HA 0.479 5.007 4.527 0.002 0.000 0.350 161 F C -1.875 173.939 175.800 0.024 0.000 1.114 161 F CA -1.966 56.083 58.000 0.082 0.000 1.135 161 F CB 1.205 40.295 39.000 0.152 0.000 1.120 161 F HN 0.363 nan 8.300 nan 0.000 0.495 162 P HA 0.043 nan 4.420 nan 0.000 0.271 162 P C -1.396 175.946 177.300 0.070 0.000 1.216 162 P CA -0.355 62.733 63.100 -0.019 0.000 0.771 162 P CB 0.693 32.310 31.700 -0.138 0.000 0.864 163 Q N 3.262 123.066 119.800 0.007 0.000 2.257 163 Q HA 0.123 4.464 4.340 0.002 0.000 0.273 163 Q C -0.718 175.169 176.000 -0.188 0.000 1.153 163 Q CA 1.113 56.866 55.803 -0.083 0.000 0.922 163 Q CB -0.346 28.352 28.738 -0.067 0.000 1.242 163 Q HN 0.392 nan 8.270 nan 0.000 0.409 164 M N 2.499 121.851 119.600 -0.413 0.000 2.537 164 M HA 0.479 4.960 4.480 0.002 0.000 0.324 164 M C -0.690 175.306 176.300 -0.506 0.000 1.187 164 M CA -0.529 54.480 55.300 -0.485 0.000 0.993 164 M CB 2.326 34.567 32.600 -0.598 0.000 1.666 164 M HN 0.485 nan 8.290 nan 0.000 0.461 165 T N 2.814 117.226 114.554 -0.236 0.000 2.879 165 T HA 0.503 4.854 4.350 0.002 0.000 0.290 165 T C -0.893 173.789 174.700 -0.031 0.000 0.993 165 T CA -1.017 61.017 62.100 -0.110 0.000 0.975 165 T CB 1.243 70.067 68.868 -0.074 0.000 0.981 165 T HN 0.357 nan 8.240 nan 0.000 0.439 166 K N 1.887 122.307 120.400 0.033 0.000 2.397 166 K HA 0.831 5.152 4.320 0.002 0.000 0.253 166 K C -0.949 175.697 176.600 0.078 0.000 0.932 166 K CA -0.745 55.475 56.287 -0.112 0.000 0.795 166 K CB 2.637 34.806 32.500 -0.553 0.000 1.159 166 K HN 0.714 nan 8.250 nan 0.000 0.424 167 A N 2.676 125.603 122.820 0.178 0.000 2.371 167 A HA 0.626 4.947 4.320 0.002 0.000 0.311 167 A C -1.835 176.092 177.584 0.573 0.000 1.068 167 A CA -0.677 51.545 52.037 0.308 0.000 0.744 167 A CB 1.000 20.093 19.000 0.156 0.000 1.239 167 A HN 0.691 nan 8.150 nan 0.000 0.435 168 Y N 1.938 122.484 120.300 0.410 0.000 2.361 168 Y HA 0.643 5.194 4.550 0.002 0.000 0.337 168 Y C -0.156 175.847 175.900 0.172 0.000 0.965 168 Y CA -0.562 57.724 58.100 0.311 0.000 1.091 168 Y CB 1.381 40.021 38.460 0.300 0.000 1.182 168 Y HN 0.775 nan 8.280 nan 0.000 0.450 169 R N 4.591 124.832 120.500 -0.431 0.000 2.445 169 R HA 0.294 4.635 4.340 0.002 0.000 0.308 169 R C -0.970 174.988 176.300 -0.571 0.000 0.961 169 R CA -0.834 55.075 56.100 -0.318 0.000 0.862 169 R CB 0.839 31.044 30.300 -0.158 0.000 1.144 169 R HN 0.776 nan 8.270 nan 0.000 0.447 170 N N 5.546 124.132 118.700 -0.190 0.000 2.399 170 N HA 0.074 4.815 4.740 0.002 0.000 0.259 170 N C -1.927 173.584 175.510 0.003 0.000 1.160 170 N CA -1.897 51.164 53.050 0.018 0.000 0.946 170 N CB 1.241 39.860 38.487 0.219 0.000 1.156 170 N HN 0.406 nan 8.380 nan 0.000 0.489 171 P HA 0.041 nan 4.420 nan 0.000 0.236 171 P C 0.222 177.505 177.300 -0.028 0.000 1.177 171 P CA 0.515 63.590 63.100 -0.041 0.000 0.773 171 P CB 0.412 32.073 31.700 -0.065 0.000 0.878 172 R N 0.100 120.598 120.500 -0.002 0.000 2.571 172 R HA 0.215 4.556 4.340 0.002 0.000 0.259 172 R C 0.797 177.105 176.300 0.012 0.000 1.226 172 R CA -0.321 55.737 56.100 -0.069 0.000 1.157 172 R CB -0.342 29.805 30.300 -0.256 0.000 1.220 172 R HN -0.064 nan 8.270 nan 0.000 0.605 173 N N 0.311 119.011 118.700 -0.000 0.000 2.236 173 N HA 0.020 4.761 4.740 0.002 0.000 0.196 173 N C -0.737 174.815 175.510 0.070 0.000 1.114 173 N CA 0.388 53.456 53.050 0.030 0.000 0.859 173 N CB 0.440 38.932 38.487 0.009 0.000 0.982 173 N HN 0.356 nan 8.380 nan 0.000 0.493 174 K N -0.618 119.853 120.400 0.119 0.000 2.482 174 K HA 0.579 4.900 4.320 0.002 0.000 0.257 174 K C -3.208 173.522 176.600 0.217 0.000 0.969 174 K CA -1.852 54.530 56.287 0.159 0.000 0.842 174 K CB 1.661 34.257 32.500 0.158 0.000 1.359 174 K HN -0.303 nan 8.250 nan 0.000 0.441 175 P HA 0.055 nan 4.420 nan 0.000 0.269 175 P C -1.145 176.086 177.300 -0.114 0.000 1.215 175 P CA -0.270 62.871 63.100 0.068 0.000 0.780 175 P CB 0.608 32.353 31.700 0.076 0.000 0.898 176 A N 2.546 125.245 122.820 -0.202 0.000 2.318 176 A HA 0.479 4.800 4.320 0.002 0.000 0.317 176 A C -0.914 176.439 177.584 -0.385 0.000 1.159 176 A CA -0.643 51.030 52.037 -0.607 0.000 0.799 176 A CB 0.308 19.005 19.000 -0.506 0.000 1.194 176 A HN 0.510 nan 8.150 nan 0.000 0.479 177 L N 4.687 125.604 121.223 -0.509 0.000 2.385 177 L HA 0.332 4.673 4.340 0.002 0.000 0.281 177 L C -0.595 176.208 176.870 -0.112 0.000 1.106 177 L CA -0.137 54.566 54.840 -0.228 0.000 0.856 177 L CB -0.076 41.816 42.059 -0.278 0.000 1.186 177 L HN 0.496 nan 8.230 nan 0.000 0.453 178 I N 6.928 127.549 120.570 0.085 0.000 2.328 178 I HA 0.297 4.468 4.170 0.002 0.000 0.287 178 I C -0.156 176.176 176.117 0.357 0.000 1.012 178 I CA -0.473 60.959 61.300 0.221 0.000 1.195 178 I CB 1.047 39.261 38.000 0.355 0.000 1.350 178 I HN 0.346 nan 8.210 nan 0.000 0.464 179 I N 6.721 127.437 120.570 0.244 0.000 2.377 179 I HA 0.437 4.608 4.170 0.002 0.000 0.293 179 I C -0.226 176.061 176.117 0.282 0.000 0.987 179 I CA -0.500 60.895 61.300 0.158 0.000 1.185 179 I CB 1.236 39.225 38.000 -0.019 0.000 1.341 179 I HN 0.722 nan 8.210 nan 0.000 0.455 180 W N 4.520 125.902 121.300 0.137 0.000 3.060 180 W HA 0.890 5.551 4.660 0.002 0.000 0.346 180 W C -0.759 175.740 176.519 -0.033 0.000 1.194 180 W CA -1.107 56.225 57.345 -0.022 0.000 1.105 180 W CB 1.079 30.570 29.460 0.051 0.000 1.487 180 W HN 0.689 nan 8.180 nan 0.000 0.592 181 G N -0.105 108.610 108.800 -0.141 0.000 2.696 181 G HA2 0.568 4.529 3.960 0.002 0.000 0.295 181 G HA3 0.568 4.529 3.960 0.002 0.000 0.295 181 G C -2.465 172.213 174.900 -0.370 0.000 1.398 181 G CA -1.022 43.789 45.100 -0.482 0.000 0.920 181 G HN 0.661 nan 8.290 nan 0.000 0.492 182 V N 2.269 121.940 119.914 -0.404 0.000 2.326 182 V HA 0.293 4.414 4.120 0.002 0.000 0.281 182 V C 0.031 175.825 176.094 -0.500 0.000 1.015 182 V CA -0.821 61.248 62.300 -0.384 0.000 0.823 182 V CB 0.959 32.574 31.823 -0.346 0.000 1.009 182 V HN 0.845 nan 8.190 nan 0.000 0.436 183 H N 5.883 124.642 119.070 -0.519 0.000 2.819 183 H HA 0.251 4.808 4.556 0.002 0.000 0.303 183 H C -0.708 174.428 175.328 -0.320 0.000 1.058 183 H CA -0.613 55.195 56.048 -0.401 0.000 1.471 183 H CB 0.494 30.030 29.762 -0.377 0.000 1.480 183 H HN 0.664 nan 8.280 nan 0.000 0.517 184 H N 4.261 123.122 119.070 -0.348 0.000 2.640 184 H HA 0.095 4.652 4.556 0.002 0.000 0.297 184 H C 0.374 175.427 175.328 -0.459 0.000 1.073 184 H CA -0.528 55.329 56.048 -0.318 0.000 1.305 184 H CB 1.089 30.785 29.762 -0.110 0.000 1.404 184 H HN 0.549 nan 8.280 nan 0.000 0.459 185 S N 1.750 117.237 115.700 -0.355 0.000 2.617 185 S HA -0.068 4.403 4.470 0.002 0.000 0.255 185 S C 1.620 176.276 174.600 0.094 0.000 1.318 185 S CA -0.299 57.868 58.200 -0.054 0.000 0.978 185 S CB 1.172 64.446 63.200 0.124 0.000 0.961 185 S HN 0.731 nan 8.310 nan 0.000 0.582 186 E N 0.908 121.200 120.200 0.153 0.000 2.024 186 E HA 0.017 4.368 4.350 0.002 0.000 0.190 186 E C 0.843 177.493 176.600 0.083 0.000 0.974 186 E CA 0.916 57.386 56.400 0.117 0.000 0.810 186 E CB -0.128 29.648 29.700 0.128 0.000 0.775 186 E HN 0.589 nan 8.360 nan 0.000 0.453 187 S N -1.276 114.474 115.700 0.084 0.000 2.747 187 S HA 0.277 4.748 4.470 0.002 0.000 0.300 187 S C 1.281 175.923 174.600 0.070 0.000 1.121 187 S CA -0.268 57.971 58.200 0.066 0.000 0.995 187 S CB 1.469 64.703 63.200 0.056 0.000 1.113 187 S HN -0.011 nan 8.310 nan 0.000 0.547 188 V N 1.679 121.628 119.914 0.059 0.000 2.515 188 V HA -0.139 3.982 4.120 0.002 0.000 0.250 188 V C 2.951 179.085 176.094 0.067 0.000 1.058 188 V CA 2.082 64.419 62.300 0.063 0.000 1.064 188 V CB -1.722 30.131 31.823 0.050 0.000 0.675 188 V HN 1.017 nan 8.190 nan 0.000 0.461 189 S N -0.240 115.494 115.700 0.057 0.000 2.383 189 S HA -0.186 4.285 4.470 0.002 0.000 0.227 189 S C 1.839 176.473 174.600 0.056 0.000 1.026 189 S CA 1.146 59.377 58.200 0.051 0.000 0.981 189 S CB -0.402 62.821 63.200 0.038 0.000 0.818 189 S HN 0.617 nan 8.310 nan 0.000 0.472 190 E N 1.360 121.601 120.200 0.069 0.000 2.070 190 E HA -0.260 4.091 4.350 0.002 0.000 0.197 190 E C 2.269 178.927 176.600 0.097 0.000 1.004 190 E CA 1.667 58.117 56.400 0.083 0.000 0.805 190 E CB -0.404 29.367 29.700 0.120 0.000 0.744 190 E HN 0.799 nan 8.360 nan 0.000 0.451 191 Q N 0.170 120.055 119.800 0.142 0.000 2.084 191 Q HA -0.114 4.227 4.340 0.002 0.000 0.202 191 Q C 1.946 178.073 176.000 0.212 0.000 0.978 191 Q CA 1.977 57.921 55.803 0.236 0.000 0.844 191 Q CB 0.059 28.921 28.738 0.207 0.000 0.898 191 Q HN 0.157 nan 8.270 nan 0.000 0.426 192 T N 0.418 115.050 114.554 0.129 0.000 2.915 192 T HA -0.088 4.262 4.350 0.002 0.000 0.269 192 T C 1.542 176.278 174.700 0.060 0.000 1.071 192 T CA 1.110 63.273 62.100 0.106 0.000 1.132 192 T CB -0.063 68.851 68.868 0.076 0.000 0.878 192 T HN 0.240 nan 8.240 nan 0.000 0.479 193 K N 0.617 121.028 120.400 0.019 0.000 2.155 193 K HA 0.127 4.448 4.320 0.002 0.000 0.203 193 K C 1.895 178.430 176.600 -0.108 0.000 1.052 193 K CA 0.720 56.989 56.287 -0.030 0.000 0.948 193 K CB -0.021 32.462 32.500 -0.029 0.000 0.728 193 K HN 0.321 nan 8.250 nan 0.000 0.448 194 L N -0.412 120.679 121.223 -0.221 0.000 2.408 194 L HA 0.077 4.418 4.340 0.002 0.000 0.215 194 L C 0.554 177.090 176.870 -0.557 0.000 1.081 194 L CA 0.250 54.770 54.840 -0.532 0.000 0.840 194 L CB 0.077 41.608 42.059 -0.881 0.000 1.002 194 L HN 0.090 nan 8.230 nan 0.000 0.468 195 Y N -1.252 119.142 120.300 0.156 0.000 3.257 195 Y HA 0.587 5.138 4.550 0.002 0.000 0.292 195 Y C 1.115 177.120 175.900 0.175 0.000 1.790 195 Y CA -0.870 57.362 58.100 0.221 0.000 1.007 195 Y CB -0.373 38.163 38.460 0.126 0.000 1.436 195 Y HN -0.215 nan 8.280 nan 0.000 0.592 196 G N 0.154 109.171 108.800 0.363 0.000 2.516 196 G HA2 0.404 4.365 3.960 0.002 0.000 0.276 196 G HA3 0.404 4.365 3.960 0.002 0.000 0.276 196 G C -0.545 174.450 174.900 0.158 0.000 1.390 196 G CA -0.172 45.060 45.100 0.220 0.000 1.050 196 G HN 0.588 nan 8.290 nan 0.000 0.519 197 S N -1.818 113.948 115.700 0.111 0.000 2.593 197 S HA 0.787 5.258 4.470 0.002 0.000 0.297 197 S C 0.288 174.932 174.600 0.073 0.000 1.112 197 S CA 0.481 58.733 58.200 0.086 0.000 1.043 197 S CB 1.309 64.547 63.200 0.063 0.000 1.054 197 S HN 2.540 nan 8.310 nan 0.000 0.516 198 G N 1.929 110.766 108.800 0.062 0.000 2.549 198 G HA2 -0.114 3.847 3.960 0.002 0.000 0.404 198 G HA3 -0.114 3.847 3.960 0.002 0.000 0.404 198 G C -1.270 173.656 174.900 0.042 0.000 1.292 198 G CA -0.898 44.230 45.100 0.047 0.000 0.935 198 G HN 0.960 nan 8.290 nan 0.000 0.512 199 N N 1.321 120.039 118.700 0.029 0.000 2.452 199 N HA 0.272 5.013 4.740 0.002 0.000 0.266 199 N C -0.190 175.326 175.510 0.011 0.000 1.209 199 N CA 0.244 53.307 53.050 0.021 0.000 0.929 199 N CB 0.902 39.398 38.487 0.015 0.000 1.063 199 N HN 0.426 nan 8.380 nan 0.000 0.472 200 K N 2.700 123.099 120.400 -0.001 0.000 2.299 200 K HA 0.313 4.634 4.320 0.002 0.000 0.268 200 K C -0.219 176.367 176.600 -0.023 0.000 1.075 200 K CA -0.393 55.872 56.287 -0.037 0.000 0.936 200 K CB 1.041 33.482 32.500 -0.098 0.000 1.228 200 K HN 0.476 nan 8.250 nan 0.000 0.454 201 L N 4.334 125.550 121.223 -0.011 0.000 2.296 201 L HA 0.435 4.776 4.340 0.002 0.000 0.286 201 L C -0.733 176.159 176.870 0.037 0.000 1.023 201 L CA -0.878 53.970 54.840 0.014 0.000 0.812 201 L CB 0.792 42.850 42.059 -0.002 0.000 1.223 201 L HN 0.410 nan 8.230 nan 0.000 0.421 202 I N 3.573 124.205 120.570 0.104 0.000 2.359 202 I HA 0.383 4.554 4.170 0.002 0.000 0.294 202 I C -0.126 176.078 176.117 0.145 0.000 0.987 202 I CA 0.098 61.491 61.300 0.155 0.000 1.225 202 I CB 1.811 39.974 38.000 0.273 0.000 1.366 202 I HN 0.458 nan 8.210 nan 0.000 0.466 203 T N 5.448 120.037 114.554 0.059 0.000 2.840 203 T HA 0.586 4.937 4.350 0.002 0.000 0.287 203 T C -0.525 174.136 174.700 -0.066 0.000 0.991 203 T CA -0.558 61.535 62.100 -0.012 0.000 0.964 203 T CB 1.489 70.325 68.868 -0.053 0.000 0.954 203 T HN 0.181 nan 8.240 nan 0.000 0.438 204 V N 4.481 124.339 119.914 -0.093 0.000 2.409 204 V HA 0.596 4.717 4.120 0.002 0.000 0.291 204 V C -0.094 175.926 176.094 -0.123 0.000 1.020 204 V CA -0.879 61.245 62.300 -0.293 0.000 0.848 204 V CB 1.423 32.952 31.823 -0.490 0.000 0.990 204 V HN 0.731 nan 8.190 nan 0.000 0.430 205 R N 2.784 123.168 120.500 -0.192 0.000 2.502 205 R HA 0.693 5.034 4.340 0.002 0.000 0.300 205 R C -0.326 175.937 176.300 -0.062 0.000 0.984 205 R CA -0.273 55.789 56.100 -0.063 0.000 0.882 205 R CB 2.320 32.577 30.300 -0.073 0.000 1.180 205 R HN 0.897 nan 8.270 nan 0.000 0.444 206 S N -0.111 115.612 115.700 0.039 0.000 2.806 206 S HA 0.246 4.717 4.470 0.002 0.000 0.315 206 S C 0.869 175.500 174.600 0.052 0.000 1.127 206 S CA -0.490 57.731 58.200 0.035 0.000 0.918 206 S CB 1.579 64.812 63.200 0.054 0.000 1.240 206 S HN 0.527 nan 8.310 nan 0.000 0.552 207 S N -0.661 115.067 115.700 0.047 0.000 2.603 207 S HA 0.066 4.537 4.470 0.002 0.000 0.229 207 S C 0.654 175.285 174.600 0.052 0.000 0.972 207 S CA 0.507 58.731 58.200 0.040 0.000 0.935 207 S CB -0.938 62.282 63.200 0.033 0.000 0.769 207 S HN 0.906 nan 8.310 nan 0.000 0.536 208 K N -1.112 119.339 120.400 0.085 0.000 2.702 208 K HA 0.350 4.671 4.320 0.002 0.000 0.182 208 K C -0.769 175.929 176.600 0.164 0.000 1.167 208 K CA -0.797 55.548 56.287 0.096 0.000 1.128 208 K CB -0.190 32.365 32.500 0.090 0.000 0.838 208 K HN 0.298 nan 8.250 nan 0.000 0.491 209 Y N 1.132 121.431 120.300 -0.000 0.000 2.390 209 Y HA 0.338 4.889 4.550 0.001 0.000 0.324 209 Y C -1.978 173.904 175.900 -0.029 0.000 1.151 209 Y CA -0.416 57.684 58.100 0.000 0.000 1.053 209 Y CB 2.007 40.488 38.460 0.035 0.000 1.277 209 Y HN 0.107 nan 8.280 nan 0.000 0.432 210 Q N 5.178 124.753 119.800 -0.375 0.000 2.274 210 Q HA 0.381 4.722 4.340 0.002 0.000 0.268 210 Q C -1.812 173.883 176.000 -0.509 0.000 1.015 210 Q CA -0.851 54.775 55.803 -0.295 0.000 0.775 210 Q CB 2.766 31.397 28.738 -0.178 0.000 1.256 210 Q HN 0.766 nan 8.270 nan 0.000 0.442 211 Q N 0.760 120.328 119.800 -0.386 0.000 2.353 211 Q HA 0.540 4.881 4.340 0.002 0.000 0.275 211 Q C -1.745 173.951 176.000 -0.505 0.000 1.029 211 Q CA -0.170 55.350 55.803 -0.472 0.000 0.848 211 Q CB 2.467 30.934 28.738 -0.452 0.000 1.390 211 Q HN 0.561 nan 8.270 nan 0.000 0.401 212 S N 2.132 117.429 115.700 -0.671 0.000 2.600 212 S HA 0.844 5.315 4.470 0.002 0.000 0.300 212 S C -1.404 172.682 174.600 -0.857 0.000 1.087 212 S CA -0.467 57.391 58.200 -0.570 0.000 0.965 212 S CB 0.703 63.745 63.200 -0.262 0.000 1.089 212 S HN 0.449 nan 8.310 nan 0.000 0.496 213 F N 0.336 120.290 119.950 0.006 0.000 2.569 213 F HA 0.492 5.020 4.527 0.001 0.000 0.312 213 F C 0.121 175.927 175.800 0.011 0.000 1.109 213 F CA -0.676 57.333 58.000 0.015 0.000 0.919 213 F CB 2.160 41.175 39.000 0.025 0.000 1.211 213 F HN 0.308 nan 8.300 nan 0.000 0.446 214 T N 3.720 118.394 114.554 0.201 0.000 2.792 214 T HA 0.453 4.804 4.350 0.002 0.000 0.280 214 T C -2.726 172.072 174.700 0.163 0.000 0.990 214 T CA -1.502 60.674 62.100 0.126 0.000 0.960 214 T CB 1.703 70.621 68.868 0.083 0.000 0.939 214 T HN 0.195 nan 8.240 nan 0.000 0.439 215 P HA 0.224 nan 4.420 nan 0.000 0.271 215 P C -0.815 176.649 177.300 0.273 0.000 1.218 215 P CA -0.554 62.614 63.100 0.112 0.000 0.780 215 P CB 0.632 32.286 31.700 -0.075 0.000 0.901 216 N N 3.243 122.265 118.700 0.538 0.000 2.706 216 N HA 0.241 4.982 4.740 0.002 0.000 0.240 216 N C -2.226 173.347 175.510 0.105 0.000 1.039 216 N CA -1.225 51.920 53.050 0.158 0.000 0.888 216 N CB 1.291 39.753 38.487 -0.041 0.000 1.128 216 N HN 0.359 nan 8.380 nan 0.000 0.512 217 P HA 0.192 nan 4.420 nan 0.000 0.275 217 P C 0.861 178.184 177.300 0.039 0.000 1.270 217 P CA 0.455 63.596 63.100 0.068 0.000 0.791 217 P CB 1.025 32.766 31.700 0.068 0.000 1.089 218 G N -1.435 107.389 108.800 0.041 0.000 2.339 218 G HA2 0.051 4.012 3.960 0.002 0.000 0.209 218 G HA3 0.051 4.012 3.960 0.002 0.000 0.209 218 G C -0.023 174.890 174.900 0.021 0.000 1.015 218 G CA 0.193 45.309 45.100 0.026 0.000 0.635 218 G HN 0.916 nan 8.290 nan 0.000 0.499 219 A N 0.605 123.436 122.820 0.019 0.000 2.509 219 A HA 0.742 5.063 4.320 0.002 0.000 0.282 219 A C 0.189 177.793 177.584 0.034 0.000 1.054 219 A CA 0.480 52.526 52.037 0.015 0.000 0.820 219 A CB 0.631 19.624 19.000 -0.011 0.000 1.333 219 A HN 1.313 nan 8.150 nan 0.000 0.409 230 I N 2.231 122.928 120.570 0.212 0.000 2.359 230 I HA 0.228 4.399 4.170 0.002 0.000 0.284 230 I C -0.776 175.086 176.117 -0.425 0.000 1.018 230 I CA -0.759 60.433 61.300 -0.179 0.000 1.173 230 I CB 1.643 39.404 38.000 -0.398 0.000 1.326 230 I HN 0.406 nan 8.210 nan 0.000 0.462 231 D N 6.939 127.133 120.400 -0.343 0.000 2.280 231 D HA 0.322 4.963 4.640 0.002 0.000 0.243 231 D C -0.456 175.464 176.300 -0.634 0.000 1.129 231 D CA 0.073 53.859 54.000 -0.355 0.000 0.848 231 D CB 1.157 41.917 40.800 -0.067 0.000 1.107 231 D HN 0.133 nan 8.370 nan 0.000 0.471 232 F N 1.377 120.932 119.950 -0.658 0.000 2.385 232 F HA 0.280 4.808 4.527 0.002 0.000 0.336 232 F C 0.865 176.144 175.800 -0.867 0.000 1.100 232 F CA -0.281 57.191 58.000 -0.881 0.000 1.116 232 F CB 0.984 39.072 39.000 -1.519 0.000 1.166 232 F HN 0.254 nan 8.300 nan 0.000 0.511 233 H N 1.714 120.409 119.070 -0.625 0.000 2.690 233 H HA 0.407 4.964 4.556 0.002 0.000 0.368 233 H C -1.077 173.668 175.328 -0.973 0.000 1.150 233 H CA -0.860 54.710 56.048 -0.797 0.000 1.174 233 H CB 1.609 30.650 29.762 -1.202 0.000 1.684 233 H HN 0.590 nan 8.280 nan 0.000 0.538 234 W N 3.127 124.083 121.300 -0.573 0.000 3.031 234 W HA 0.647 5.308 4.660 0.001 0.000 0.337 234 W C -2.144 174.295 176.519 -0.134 0.000 1.187 234 W CA -1.350 55.795 57.345 -0.333 0.000 1.166 234 W CB 0.627 30.038 29.460 -0.081 0.000 1.437 234 W HN 0.580 nan 8.180 nan 0.000 0.551 235 L N 0.194 121.537 121.223 0.201 0.000 2.465 235 L HA 0.713 5.054 4.340 0.002 0.000 0.257 235 L C -1.713 175.279 176.870 0.202 0.000 0.988 235 L CA -1.296 53.552 54.840 0.013 0.000 0.827 235 L CB 1.768 43.616 42.059 -0.351 0.000 1.397 235 L HN 0.410 nan 8.230 nan 0.000 0.410 236 L N 2.948 124.282 121.223 0.184 0.000 2.260 236 L HA 0.524 4.865 4.340 0.002 0.000 0.289 236 L C -0.551 176.377 176.870 0.097 0.000 1.057 236 L CA -0.385 54.553 54.840 0.163 0.000 0.811 236 L CB 1.398 43.591 42.059 0.224 0.000 1.184 236 L HN 0.633 nan 8.230 nan 0.000 0.429 237 L N 3.634 124.900 121.223 0.071 0.000 2.282 237 L HA 0.420 4.761 4.340 0.002 0.000 0.288 237 L C -0.478 176.446 176.870 0.090 0.000 1.033 237 L CA -0.092 54.798 54.840 0.084 0.000 0.807 237 L CB 1.053 43.179 42.059 0.112 0.000 1.209 237 L HN 0.463 nan 8.230 nan 0.000 0.423 238 D N 6.222 126.677 120.400 0.092 0.000 2.357 238 D HA 0.293 4.934 4.640 0.002 0.000 0.242 238 D C -2.439 173.919 176.300 0.098 0.000 1.153 238 D CA -0.893 53.163 54.000 0.092 0.000 0.918 238 D CB -0.055 40.792 40.800 0.079 0.000 1.181 238 D HN 0.412 nan 8.370 nan 0.000 0.435 239 P HA -0.044 nan 4.420 nan 0.000 0.266 239 P C -0.010 177.323 177.300 0.055 0.000 1.193 239 P CA 0.162 63.314 63.100 0.087 0.000 0.770 239 P CB 0.298 32.043 31.700 0.074 0.000 0.836 240 N N -1.415 117.306 118.700 0.035 0.000 2.713 240 N HA -0.231 4.510 4.740 0.002 0.000 0.251 240 N C -0.075 175.444 175.510 0.016 0.000 1.117 240 N CA 1.121 54.179 53.050 0.012 0.000 0.770 240 N CB -0.952 37.541 38.487 0.011 0.000 1.137 240 N HN 0.555 nan 8.380 nan 0.000 0.566 241 D N 0.086 120.506 120.400 0.032 0.000 2.272 241 D HA 0.443 5.084 4.640 0.002 0.000 0.247 241 D C -0.506 175.817 176.300 0.039 0.000 0.990 241 D CA 0.086 54.108 54.000 0.037 0.000 0.931 241 D CB 1.313 42.144 40.800 0.053 0.000 1.195 241 D HN -0.054 nan 8.370 nan 0.000 0.477 242 T N 0.837 115.413 114.554 0.036 0.000 2.888 242 T HA 0.511 4.862 4.350 0.002 0.000 0.284 242 T C -0.444 174.281 174.700 0.042 0.000 1.017 242 T CA -0.654 61.474 62.100 0.046 0.000 1.022 242 T CB 1.501 70.387 68.868 0.029 0.000 1.013 242 T HN 0.142 nan 8.240 nan 0.000 0.465 243 V N 3.122 123.079 119.914 0.071 0.000 2.435 243 V HA 0.555 4.676 4.120 0.002 0.000 0.290 243 V C 0.095 176.104 176.094 -0.142 0.000 1.030 243 V CA -0.665 61.582 62.300 -0.088 0.000 0.881 243 V CB 1.761 33.508 31.823 -0.126 0.000 0.983 243 V HN 1.078 nan 8.190 nan 0.000 0.445 244 T N 4.371 118.746 114.554 -0.299 0.000 2.829 244 T HA 0.708 5.059 4.350 0.002 0.000 0.280 244 T C -0.841 173.587 174.700 -0.454 0.000 0.999 244 T CA -0.286 61.681 62.100 -0.221 0.000 0.983 244 T CB 1.154 69.960 68.868 -0.104 0.000 0.968 244 T HN 0.257 nan 8.240 nan 0.000 0.446 245 F N 1.971 121.885 119.950 -0.059 0.000 2.467 245 F HA 0.548 5.076 4.527 0.002 0.000 0.336 245 F C 0.670 176.437 175.800 -0.056 0.000 1.123 245 F CA -0.799 57.122 58.000 -0.132 0.000 0.964 245 F CB 2.044 40.907 39.000 -0.229 0.000 1.136 245 F HN 0.553 nan 8.300 nan 0.000 0.447 246 T N 1.871 116.479 114.554 0.091 0.000 2.847 246 T HA 0.764 5.115 4.350 0.002 0.000 0.291 246 T C -0.902 173.803 174.700 0.008 0.000 0.998 246 T CA -0.673 61.410 62.100 -0.029 0.000 0.967 246 T CB 0.806 69.629 68.868 -0.075 0.000 0.954 246 T HN 0.467 nan 8.240 nan 0.000 0.441 247 F N 0.499 120.321 119.950 -0.213 0.000 2.715 247 F HA 0.789 5.317 4.527 0.002 0.000 0.318 247 F C -0.356 175.349 175.800 -0.158 0.000 1.141 247 F CA -1.153 56.697 58.000 -0.250 0.000 0.950 247 F CB 1.475 40.182 39.000 -0.490 0.000 1.374 247 F HN 0.468 nan 8.300 nan 0.000 0.477 248 N N -0.257 118.387 118.700 -0.094 0.000 2.330 248 N HA 0.464 5.205 4.740 0.002 0.000 0.249 248 N C -0.367 174.807 175.510 -0.561 0.000 1.413 248 N CA 0.222 53.176 53.050 -0.160 0.000 0.817 248 N CB 0.924 39.402 38.487 -0.015 0.000 1.362 248 N HN 1.608 nan 8.380 nan 0.000 0.499 249 G N -1.035 107.203 108.800 -0.937 0.000 2.326 249 G HA2 0.504 4.465 3.960 0.002 0.000 0.413 249 G HA3 0.504 4.465 3.960 0.002 0.000 0.413 249 G C 0.134 174.461 174.900 -0.956 0.000 1.444 249 G CA 0.145 44.555 45.100 -1.150 0.000 1.002 249 G HN 1.111 nan 8.290 nan 0.000 0.649 250 A N -1.325 120.498 122.820 -1.662 0.000 3.413 250 A HA -0.123 4.198 4.320 0.002 0.000 0.268 250 A C 0.742 178.103 177.584 -0.371 0.000 1.128 250 A CA 2.135 53.668 52.037 -0.840 0.000 1.062 250 A CB -1.898 16.791 19.000 -0.518 0.000 1.121 250 A HN 2.384 nan 8.150 nan 0.000 0.895 251 F N 1.609 121.259 119.950 -0.500 0.000 2.410 251 F HA 0.592 5.120 4.527 0.002 0.000 0.348 251 F C -0.015 175.566 175.800 -0.365 0.000 1.106 251 F CA -1.398 56.334 58.000 -0.447 0.000 1.163 251 F CB 0.489 39.063 39.000 -0.710 0.000 1.129 251 F HN 0.134 nan 8.300 nan 0.000 0.516 252 I N 6.404 126.361 120.570 -1.023 0.000 2.339 252 I HA 0.368 4.539 4.170 0.002 0.000 0.290 252 I C 0.219 175.608 176.117 -1.214 0.000 0.994 252 I CA -0.789 60.004 61.300 -0.846 0.000 1.191 252 I CB 0.488 38.196 38.000 -0.487 0.000 1.343 252 I HN 0.724 nan 8.210 nan 0.000 0.458 253 A N 9.769 132.058 122.820 -0.886 0.000 2.327 253 A HA 0.744 5.065 4.320 0.002 0.000 0.283 253 A C -2.377 175.115 177.584 -0.153 0.000 1.127 253 A CA -1.283 50.382 52.037 -0.620 0.000 0.810 253 A CB 0.183 19.096 19.000 -0.145 0.000 1.066 253 A HN 0.458 nan 8.150 nan 0.000 0.492 254 P HA 0.122 nan 4.420 nan 0.000 0.280 254 P C -0.276 177.081 177.300 0.097 0.000 1.244 254 P CA -0.027 63.099 63.100 0.043 0.000 0.784 254 P CB 1.489 33.226 31.700 0.062 0.000 0.913 255 D N 2.900 123.337 120.400 0.060 0.000 2.290 255 D HA 0.032 4.673 4.640 0.002 0.000 0.224 255 D C 0.212 176.475 176.300 -0.062 0.000 0.967 255 D CA 0.876 54.906 54.000 0.051 0.000 0.893 255 D CB 0.691 41.547 40.800 0.093 0.000 1.037 255 D HN 0.341 nan 8.370 nan 0.000 0.477 256 R N -0.476 119.989 120.500 -0.059 0.000 2.832 256 R HA 0.464 4.805 4.340 0.002 0.000 0.271 256 R C -0.292 175.927 176.300 -0.136 0.000 0.996 256 R CA -0.494 55.553 56.100 -0.089 0.000 0.977 256 R CB 2.152 32.436 30.300 -0.027 0.000 1.168 256 R HN -0.126 nan 8.270 nan 0.000 0.482 257 T N -0.484 113.965 114.554 -0.174 0.000 2.942 257 T HA 0.529 4.880 4.350 0.002 0.000 0.289 257 T C -0.585 173.976 174.700 -0.231 0.000 1.044 257 T CA -0.493 61.454 62.100 -0.256 0.000 1.023 257 T CB 1.269 69.873 68.868 -0.440 0.000 1.123 257 T HN 0.456 nan 8.240 nan 0.000 0.512 258 S N 1.373 116.837 115.700 -0.394 0.000 2.537 258 S HA 0.800 5.271 4.470 0.002 0.000 0.301 258 S C -1.438 172.711 174.600 -0.752 0.000 1.092 258 S CA -0.486 57.502 58.200 -0.354 0.000 1.048 258 S CB 0.677 63.728 63.200 -0.249 0.000 1.053 258 S HN 0.565 nan 8.310 nan 0.000 0.501 259 F N 1.143 120.922 119.950 -0.284 0.000 2.556 259 F HA 0.547 5.075 4.527 0.001 0.000 0.314 259 F C -0.755 174.879 175.800 -0.278 0.000 1.106 259 F CA -1.041 56.749 58.000 -0.350 0.000 0.911 259 F CB 1.007 39.907 39.000 -0.166 0.000 1.190 259 F HN 0.389 nan 8.300 nan 0.000 0.448 260 F N 2.249 122.255 119.950 0.093 0.000 2.427 260 F HA 0.472 5.000 4.527 0.002 0.000 0.352 260 F C 1.025 176.830 175.800 0.008 0.000 1.100 260 F CA -0.981 57.020 58.000 0.000 0.000 1.191 260 F CB 0.377 39.369 39.000 -0.014 0.000 1.128 260 F HN 0.337 nan 8.300 nan 0.000 0.533 264 E N 0.222 120.422 120.200 0.001 0.000 2.202 264 E HA 0.707 5.058 4.350 0.002 0.000 0.272 264 E C -0.378 176.211 176.600 -0.018 0.000 0.951 264 E CA -0.090 56.302 56.400 -0.014 0.000 0.813 264 E CB 1.972 31.671 29.700 -0.002 0.000 1.151 264 E HN 0.780 nan 8.360 nan 0.000 0.398 265 S N 1.462 117.143 115.700 -0.033 0.000 2.588 265 S HA 0.615 5.086 4.470 0.002 0.000 0.269 265 S C -1.766 172.812 174.600 -0.037 0.000 1.157 265 S CA -1.003 57.181 58.200 -0.027 0.000 0.824 265 S CB 0.866 64.056 63.200 -0.017 0.000 1.126 265 S HN 0.333 nan 8.310 nan 0.000 0.464 266 L N 1.378 122.577 121.223 -0.040 0.000 2.322 266 L HA 0.857 5.197 4.340 0.002 0.000 0.281 266 L C 0.147 176.964 176.870 -0.088 0.000 1.014 266 L CA 0.043 54.855 54.840 -0.045 0.000 0.815 266 L CB 1.215 43.269 42.059 -0.008 0.000 1.247 266 L HN 1.079 nan 8.230 nan 0.000 0.421 267 G N 4.676 113.424 108.800 -0.086 0.000 2.335 267 G HA2 0.589 4.550 3.960 0.002 0.000 0.316 267 G HA3 0.589 4.550 3.960 0.002 0.000 0.316 267 G C -1.347 173.486 174.900 -0.112 0.000 1.129 267 G CA -0.384 44.647 45.100 -0.115 0.000 0.899 267 G HN 0.543 nan 8.290 nan 0.000 0.448 268 V N 2.421 122.243 119.914 -0.154 0.000 2.628 268 V HA 0.432 4.553 4.120 0.002 0.000 0.306 268 V C -0.242 175.775 176.094 -0.128 0.000 1.045 268 V CA -0.850 61.371 62.300 -0.132 0.000 0.905 268 V CB 1.890 33.592 31.823 -0.201 0.000 0.997 268 V HN 0.756 nan 8.190 nan 0.000 0.436 269 Q N 2.048 121.795 119.800 -0.089 0.000 2.325 269 Q HA 0.734 5.074 4.340 0.002 0.000 0.262 269 Q C -0.658 175.297 176.000 -0.075 0.000 0.968 269 Q CA -0.167 55.582 55.803 -0.089 0.000 0.877 269 Q CB 2.041 30.737 28.738 -0.070 0.000 1.253 269 Q HN 0.756 nan 8.270 nan 0.000 0.448 270 S N 0.729 116.376 115.700 -0.088 0.000 2.587 270 S HA 0.190 4.661 4.470 0.002 0.000 0.269 270 S C -1.080 173.475 174.600 -0.076 0.000 1.154 270 S CA -0.609 57.543 58.200 -0.081 0.000 0.824 270 S CB 1.149 64.293 63.200 -0.094 0.000 1.118 270 S HN 0.792 nan 8.310 nan 0.000 0.462 271 D N 1.029 121.391 120.400 -0.063 0.000 2.433 271 D HA 0.275 4.916 4.640 0.002 0.000 0.211 271 D C 0.565 176.835 176.300 -0.049 0.000 1.114 271 D CA -0.110 53.859 54.000 -0.052 0.000 0.837 271 D CB 0.236 41.013 40.800 -0.039 0.000 0.984 271 D HN 0.506 nan 8.370 nan 0.000 0.505 272 A N 2.210 124.995 122.820 -0.058 0.000 2.354 272 A HA 0.505 4.826 4.320 0.002 0.000 0.269 272 A C -2.210 175.347 177.584 -0.045 0.000 1.109 272 A CA -1.065 50.942 52.037 -0.050 0.000 0.800 272 A CB 0.234 19.198 19.000 -0.061 0.000 1.045 272 A HN 0.056 nan 8.150 nan 0.000 0.489 273 P HA 0.242 nan 4.420 nan 0.000 0.272 273 P C -0.634 176.652 177.300 -0.023 0.000 1.223 273 P CA -0.113 62.971 63.100 -0.026 0.000 0.784 273 P CB 0.500 32.190 31.700 -0.016 0.000 0.923 274 L N 1.533 122.741 121.223 -0.025 0.000 2.397 274 L HA 0.328 4.669 4.340 0.002 0.000 0.271 274 L C 0.900 177.770 176.870 -0.000 0.000 1.148 274 L CA 0.287 55.116 54.840 -0.018 0.000 0.825 274 L CB 0.095 42.137 42.059 -0.029 0.000 1.117 274 L HN 0.440 nan 8.230 nan 0.000 0.456 275 D N -0.007 120.402 120.400 0.015 0.000 2.714 275 D HA 0.283 4.924 4.640 0.002 0.000 0.278 275 D C 0.720 177.037 176.300 0.028 0.000 1.102 275 D CA 0.435 54.447 54.000 0.020 0.000 1.108 275 D CB 1.685 42.498 40.800 0.023 0.000 1.444 275 D HN 0.557 nan 8.370 nan 0.000 0.568 276 S N -1.475 114.239 115.700 0.023 0.000 2.354 276 S HA -0.346 4.125 4.470 0.002 0.000 0.233 276 S C 1.076 175.689 174.600 0.021 0.000 1.328 276 S CA 1.758 59.970 58.200 0.019 0.000 1.749 276 S CB -2.927 60.282 63.200 0.014 0.000 2.406 276 S HN 1.043 nan 8.310 nan 0.000 0.684 277 c N 2.656 121.271 118.600 0.026 0.000 2.459 277 c HA 0.849 5.420 4.570 0.002 0.000 0.374 277 c C 0.413 174.525 174.090 0.036 0.000 1.241 277 c CA -0.742 55.602 56.329 0.025 0.000 2.352 277 c CB 0.736 43.260 42.510 0.023 0.000 2.490 277 c HN 0.868 nan 8.230 nan 0.000 0.583 278 R N 1.702 122.217 120.500 0.025 0.000 2.637 278 R HA 0.735 5.076 4.340 0.002 0.000 0.291 278 R C -0.171 176.129 176.300 0.000 0.000 0.963 278 R CA 0.157 56.276 56.100 0.031 0.000 0.901 278 R CB 1.708 32.021 30.300 0.022 0.000 1.160 278 R HN 1.226 nan 8.270 nan 0.000 0.457 279 G N 0.916 109.714 108.800 -0.003 0.000 2.608 279 G HA2 0.251 4.212 3.960 0.002 0.000 0.291 279 G HA3 0.251 4.212 3.960 0.002 0.000 0.291 279 G C -1.281 173.509 174.900 -0.182 0.000 1.425 279 G CA -0.416 44.599 45.100 -0.142 0.000 0.787 279 G HN 0.587 nan 8.290 nan 0.000 0.484 280 D N -1.741 118.451 120.400 -0.346 0.000 2.497 280 D HA 0.174 4.815 4.640 0.002 0.000 0.256 280 D C -0.343 175.752 176.300 -0.342 0.000 1.273 280 D CA 0.106 53.978 54.000 -0.213 0.000 0.812 280 D CB 0.785 41.557 40.800 -0.047 0.000 1.190 280 D HN 0.491 nan 8.370 nan 0.000 0.524 281 c N 1.378 119.605 118.600 -0.622 0.000 2.322 281 c HA 0.742 5.313 4.570 0.002 0.000 0.324 281 c C -1.071 172.693 174.090 -0.543 0.000 1.249 281 c CA -0.562 55.540 56.329 -0.379 0.000 1.453 281 c CB -1.405 40.999 42.510 -0.177 0.000 2.145 281 c HN 0.022 nan 8.230 nan 0.000 0.466 282 F N 4.554 124.539 119.950 0.058 0.000 2.579 282 F HA 0.754 5.282 4.527 0.002 0.000 0.324 282 F C 0.445 176.318 175.800 0.121 0.000 1.058 282 F CA -0.238 57.792 58.000 0.050 0.000 0.944 282 F CB 1.574 40.566 39.000 -0.013 0.000 1.245 282 F HN 0.838 nan 8.300 nan 0.000 0.477 283 H N -3.262 115.910 119.070 0.169 0.000 2.933 283 H HA 0.353 4.910 4.556 0.002 0.000 0.310 283 H C 0.358 175.720 175.328 0.056 0.000 1.351 283 H CA -0.496 55.598 56.048 0.076 0.000 1.137 283 H CB 0.760 30.540 29.762 0.028 0.000 1.853 283 H HN 0.371 nan 8.280 nan 0.000 0.539 284 S N -0.784 114.945 115.700 0.048 0.000 2.419 284 S HA -0.083 4.388 4.470 0.002 0.000 0.235 284 S C 1.659 176.186 174.600 -0.120 0.000 1.019 284 S CA 0.899 59.082 58.200 -0.028 0.000 0.982 284 S CB -0.710 62.508 63.200 0.030 0.000 0.789 284 S HN 0.882 nan 8.310 nan 0.000 0.490 285 G N -0.102 108.554 108.800 -0.240 0.000 3.434 285 G HA2 0.588 4.549 3.960 0.002 0.000 0.258 285 G HA3 0.588 4.549 3.960 0.002 0.000 0.258 285 G C 0.523 175.205 174.900 -0.364 0.000 1.128 285 G CA 0.003 44.992 45.100 -0.185 0.000 0.792 285 G HN 1.067 nan 8.290 nan 0.000 0.539 286 G N -0.627 107.821 108.800 -0.586 0.000 2.236 286 G HA2 0.214 4.175 3.960 0.002 0.000 0.231 286 G HA3 0.214 4.175 3.960 0.002 0.000 0.231 286 G C -0.819 173.937 174.900 -0.239 0.000 1.334 286 G CA -0.207 44.716 45.100 -0.294 0.000 1.137 286 G HN 0.538 nan 8.290 nan 0.000 0.482 287 T N 0.700 115.224 114.554 -0.050 0.000 2.841 287 T HA 0.665 5.016 4.350 0.002 0.000 0.283 287 T C -0.154 174.545 174.700 -0.002 0.000 1.000 287 T CA -0.222 61.849 62.100 -0.049 0.000 0.977 287 T CB 1.581 70.404 68.868 -0.075 0.000 0.979 287 T HN 0.574 nan 8.240 nan 0.000 0.446 288 I N 2.943 123.498 120.570 -0.026 0.000 2.312 288 I HA 0.412 4.583 4.170 0.002 0.000 0.290 288 I C -0.577 175.486 176.117 -0.089 0.000 1.008 288 I CA -0.814 60.479 61.300 -0.011 0.000 1.226 288 I CB 1.302 39.312 38.000 0.017 0.000 1.371 288 I HN 0.258 nan 8.210 nan 0.000 0.468 289 V N 5.279 125.157 119.914 -0.060 0.000 2.378 289 V HA 0.593 4.714 4.120 0.002 0.000 0.288 289 V C -0.148 175.920 176.094 -0.043 0.000 1.016 289 V CA -0.266 61.994 62.300 -0.067 0.000 0.840 289 V CB 1.406 33.196 31.823 -0.055 0.000 0.994 289 V HN 0.774 nan 8.190 nan 0.000 0.431 290 S N 2.450 118.121 115.700 -0.049 0.000 2.579 290 S HA 0.311 4.782 4.470 0.002 0.000 0.290 290 S C 0.610 175.181 174.600 -0.048 0.000 1.123 290 S CA -0.260 57.916 58.200 -0.039 0.000 0.894 290 S CB 2.212 65.394 63.200 -0.030 0.000 1.095 290 S HN 0.610 nan 8.310 nan 0.000 0.450 291 S N 2.685 118.359 115.700 -0.043 0.000 2.414 291 S HA 0.220 4.691 4.470 0.002 0.000 0.227 291 S C 0.764 175.323 174.600 -0.068 0.000 1.022 291 S CA 0.229 58.398 58.200 -0.051 0.000 0.958 291 S CB -0.367 62.809 63.200 -0.039 0.000 0.797 291 S HN 0.641 nan 8.310 nan 0.000 0.493 292 L N 2.711 123.899 121.223 -0.058 0.000 2.605 292 L HA -0.027 4.314 4.340 0.002 0.000 0.296 292 L C -1.259 175.524 176.870 -0.145 0.000 1.255 292 L CA -0.646 54.152 54.840 -0.070 0.000 0.879 292 L CB -0.202 41.842 42.059 -0.024 0.000 1.124 292 L HN 0.134 nan 8.230 nan 0.000 0.507 293 P HA 0.034 nan 4.420 nan 0.000 0.235 293 P C -0.186 176.626 177.300 -0.813 0.000 1.177 293 P CA 0.898 63.657 63.100 -0.568 0.000 0.785 293 P CB 0.310 31.549 31.700 -0.767 0.000 0.885 294 F N 0.086 120.015 119.950 -0.035 0.000 2.611 294 F HA 0.565 5.092 4.527 0.001 0.000 0.324 294 F C 0.030 175.798 175.800 -0.054 0.000 1.061 294 F CA -1.041 56.928 58.000 -0.052 0.000 0.954 294 F CB 1.633 40.588 39.000 -0.076 0.000 1.301 294 F HN -0.306 nan 8.300 nan 0.000 0.482 295 Q N -0.219 119.662 119.800 0.136 0.000 2.353 295 Q HA 0.302 4.643 4.340 0.002 0.000 0.275 295 Q C -1.633 174.351 176.000 -0.028 0.000 1.029 295 Q CA -0.787 55.050 55.803 0.057 0.000 0.848 295 Q CB 1.722 30.502 28.738 0.070 0.000 1.390 295 Q HN 0.662 nan 8.270 nan 0.000 0.401 296 N N 1.887 120.575 118.700 -0.020 0.000 2.234 296 N HA 0.219 4.960 4.740 0.002 0.000 0.227 296 N C -0.005 175.595 175.510 0.150 0.000 1.151 296 N CA 0.130 53.157 53.050 -0.038 0.000 0.865 296 N CB 0.365 38.803 38.487 -0.082 0.000 1.066 296 N HN 0.772 nan 8.380 nan 0.000 0.515 297 I N 0.060 120.711 120.570 0.135 0.000 2.206 297 I HA -0.022 4.149 4.170 0.002 0.000 0.239 297 I C 0.471 176.566 176.117 -0.037 0.000 1.078 297 I CA 0.677 61.996 61.300 0.032 0.000 1.367 297 I CB 0.006 37.980 38.000 -0.044 0.000 1.078 297 I HN 0.107 nan 8.210 nan 0.000 0.413 298 N N -0.873 117.742 118.700 -0.143 0.000 2.371 298 N HA 0.072 4.813 4.740 0.002 0.000 0.280 298 N C 0.309 175.504 175.510 -0.524 0.000 1.084 298 N CA 0.036 52.887 53.050 -0.332 0.000 0.892 298 N CB 1.554 39.734 38.487 -0.513 0.000 1.653 298 N HN 0.012 nan 8.380 nan 0.000 0.480 299 S N 2.512 117.639 115.700 -0.956 0.000 2.461 299 S HA 0.092 4.563 4.470 0.002 0.000 0.228 299 S C 0.401 174.759 174.600 -0.403 0.000 1.005 299 S CA 0.531 58.066 58.200 -1.109 0.000 0.942 299 S CB -0.037 62.451 63.200 -1.187 0.000 0.776 299 S HN 0.541 nan 8.310 nan 0.000 0.514 300 R N 2.766 123.107 120.500 -0.266 0.000 2.522 300 R HA 0.320 4.660 4.340 0.002 0.000 0.290 300 R C -0.447 175.832 176.300 -0.036 0.000 1.216 300 R CA 0.017 56.047 56.100 -0.116 0.000 1.250 300 R CB 0.865 31.116 30.300 -0.080 0.000 1.143 300 R HN 0.558 nan 8.270 nan 0.000 0.553 301 T N -1.680 112.864 114.554 -0.016 0.000 2.912 301 T HA 0.636 4.987 4.350 0.002 0.000 0.288 301 T C 0.111 174.850 174.700 0.064 0.000 1.030 301 T CA -0.782 61.349 62.100 0.052 0.000 1.020 301 T CB 1.894 70.781 68.868 0.032 0.000 1.056 301 T HN 0.141 nan 8.240 nan 0.000 0.480 302 V N -0.969 119.012 119.914 0.111 0.000 2.769 302 V HA 1.000 5.121 4.120 0.002 0.000 0.312 302 V C 0.684 176.867 176.094 0.147 0.000 1.061 302 V CA 0.147 62.509 62.300 0.104 0.000 0.931 302 V CB 0.571 32.447 31.823 0.090 0.000 1.010 302 V HN 1.920 nan 8.190 nan 0.000 0.433 303 G N 2.727 111.594 108.800 0.112 0.000 2.451 303 G HA2 -0.087 3.874 3.960 0.002 0.000 0.208 303 G HA3 -0.087 3.874 3.960 0.002 0.000 0.208 303 G C -0.585 174.346 174.900 0.053 0.000 1.248 303 G CA -0.261 44.909 45.100 0.117 0.000 0.989 303 G HN 1.002 nan 8.290 nan 0.000 0.559 304 K N 0.428 120.843 120.400 0.025 0.000 2.244 304 K HA 0.511 4.832 4.320 0.002 0.000 0.263 304 K C -0.567 176.017 176.600 -0.026 0.000 1.103 304 K CA -0.244 56.042 56.287 -0.002 0.000 0.966 304 K CB 0.810 33.305 32.500 -0.008 0.000 1.429 304 K HN 0.544 nan 8.250 nan 0.000 0.434 305 c N 3.049 121.641 118.600 -0.013 0.000 2.454 305 c HA 0.476 5.047 4.570 0.002 0.000 0.336 305 c C -1.895 172.183 174.090 -0.020 0.000 1.189 305 c CA -1.620 54.699 56.329 -0.017 0.000 1.877 305 c CB 0.976 43.490 42.510 0.008 0.000 2.348 305 c HN 0.656 nan 8.230 nan 0.000 0.508 306 P HA 0.200 nan 4.420 nan 0.000 0.268 306 P C -0.685 176.630 177.300 0.024 0.000 1.205 306 P CA -0.093 62.982 63.100 -0.042 0.000 0.771 306 P CB 0.399 32.073 31.700 -0.045 0.000 0.858 307 R N 1.489 122.003 120.500 0.023 0.000 2.538 307 R HA 0.037 4.378 4.340 0.002 0.000 0.282 307 R C 0.040 176.477 176.300 0.229 0.000 1.009 307 R CA 0.193 56.378 56.100 0.141 0.000 1.063 307 R CB -0.691 29.721 30.300 0.188 0.000 0.945 307 R HN 0.467 nan 8.270 nan 0.000 0.414 308 Y N 3.834 124.187 120.300 0.088 0.000 2.335 308 Y HA 0.370 4.921 4.550 0.002 0.000 0.331 308 Y C 0.080 176.015 175.900 0.058 0.000 1.094 308 Y CA -0.504 57.632 58.100 0.059 0.000 1.253 308 Y CB 0.617 39.082 38.460 0.008 0.000 1.203 308 Y HN 0.405 nan 8.280 nan 0.000 0.508 309 V N 3.278 122.729 119.914 -0.771 0.000 3.158 309 V HA 0.546 4.666 4.120 0.002 0.000 0.315 309 V C 0.205 175.766 176.094 -0.889 0.000 1.148 309 V CA -1.010 60.899 62.300 -0.652 0.000 1.042 309 V CB 2.239 33.805 31.823 -0.428 0.000 1.101 309 V HN 0.822 nan 8.190 nan 0.000 0.448 310 K N -0.705 119.438 120.400 -0.428 0.000 2.356 310 K HA 0.209 4.530 4.320 0.002 0.000 0.195 310 K C 0.210 176.698 176.600 -0.187 0.000 1.037 310 K CA 0.218 56.356 56.287 -0.248 0.000 1.014 310 K CB 0.155 32.592 32.500 -0.105 0.000 0.815 310 K HN 0.720 nan 8.250 nan 0.000 0.507 311 Q N 0.956 120.631 119.800 -0.207 0.000 2.293 311 Q HA 0.082 4.423 4.340 0.002 0.000 0.251 311 Q C 0.698 176.625 176.000 -0.121 0.000 0.930 311 Q CA 0.018 55.735 55.803 -0.145 0.000 0.893 311 Q CB 1.035 29.682 28.738 -0.152 0.000 1.215 311 Q HN -0.163 nan 8.270 nan 0.000 0.425 312 K N 0.473 120.828 120.400 -0.075 0.000 2.148 312 K HA 0.012 4.333 4.320 0.002 0.000 0.204 312 K C 0.415 176.989 176.600 -0.043 0.000 1.050 312 K CA 0.604 56.862 56.287 -0.048 0.000 0.942 312 K CB 0.258 32.741 32.500 -0.029 0.000 0.724 312 K HN 0.508 nan 8.250 nan 0.000 0.446 313 S N -0.514 115.156 115.700 -0.051 0.000 2.537 313 S HA 0.560 5.031 4.470 0.002 0.000 0.271 313 S C -1.827 172.743 174.600 -0.050 0.000 1.148 313 S CA -0.831 57.346 58.200 -0.038 0.000 0.868 313 S CB 0.975 64.161 63.200 -0.025 0.000 1.115 313 S HN 0.084 nan 8.310 nan 0.000 0.461 314 L N 4.009 125.210 121.223 -0.037 0.000 2.617 314 L HA 0.432 4.773 4.340 0.002 0.000 0.259 314 L C -1.255 175.609 176.870 -0.011 0.000 0.995 314 L CA -0.315 54.499 54.840 -0.043 0.000 0.899 314 L CB 1.373 43.383 42.059 -0.082 0.000 1.181 314 L HN 0.581 nan 8.230 nan 0.000 0.437 315 L N 3.483 124.700 121.223 -0.011 0.000 2.319 315 L HA 0.368 4.709 4.340 0.002 0.000 0.280 315 L C -0.250 176.623 176.870 0.004 0.000 1.099 315 L CA -0.319 54.521 54.840 0.000 0.000 0.828 315 L CB 1.231 43.288 42.059 -0.003 0.000 1.150 315 L HN 0.390 nan 8.230 nan 0.000 0.442 316 L N 3.952 125.183 121.223 0.015 0.000 2.264 316 L HA 0.575 4.916 4.340 0.002 0.000 0.289 316 L C 0.375 177.252 176.870 0.012 0.000 1.044 316 L CA -0.017 54.833 54.840 0.017 0.000 0.807 316 L CB 1.197 43.274 42.059 0.029 0.000 1.192 316 L HN 0.696 nan 8.230 nan 0.000 0.425 317 A N 2.927 125.752 122.820 0.007 0.000 2.488 317 A HA 0.428 4.749 4.320 0.002 0.000 0.249 317 A C 0.748 178.339 177.584 0.011 0.000 1.083 317 A CA 0.427 52.468 52.037 0.006 0.000 0.768 317 A CB -0.135 18.866 19.000 0.001 0.000 1.017 317 A HN 0.855 nan 8.150 nan 0.000 0.496 318 T N -0.270 114.293 114.554 0.014 0.000 3.355 318 T HA 0.579 4.929 4.350 0.002 0.000 0.276 318 T C 0.199 174.918 174.700 0.031 0.000 1.003 318 T CA 0.223 62.335 62.100 0.020 0.000 0.943 318 T CB -0.372 68.508 68.868 0.020 0.000 1.158 318 T HN 1.900 nan 8.240 nan 0.000 0.513 319 G N 1.770 110.587 108.800 0.028 0.000 2.411 319 G HA2 0.462 4.423 3.960 0.002 0.000 0.295 319 G HA3 0.462 4.423 3.960 0.002 0.000 0.295 319 G C -0.456 174.455 174.900 0.019 0.000 1.542 319 G CA -0.875 44.251 45.100 0.044 0.000 0.814 319 G HN 0.602 nan 8.290 nan 0.000 0.557 320 M N 0.352 119.966 119.600 0.024 0.000 1.876 320 M HA 0.488 4.968 4.480 0.002 0.000 0.216 320 M C 0.498 176.772 176.300 -0.043 0.000 1.334 320 M CA -0.046 55.244 55.300 -0.017 0.000 0.951 320 M CB 0.428 33.014 32.600 -0.022 0.000 1.271 320 M HN 0.411 nan 8.290 nan 0.000 0.414 321 R N 1.683 122.143 120.500 -0.066 0.000 2.570 321 R HA 0.068 4.409 4.340 0.002 0.000 0.277 321 R C -0.580 175.699 176.300 -0.036 0.000 1.039 321 R CA -0.088 55.979 56.100 -0.054 0.000 1.065 321 R CB -0.062 30.199 30.300 -0.064 0.000 0.964 321 R HN 0.597 nan 8.270 nan 0.000 0.428 322 N N 2.384 121.070 118.700 -0.024 0.000 2.415 322 N HA 0.083 4.824 4.740 0.002 0.000 0.246 322 N C -1.268 174.253 175.510 0.019 0.000 1.078 322 N CA -0.231 52.810 53.050 -0.015 0.000 0.942 322 N CB 0.875 39.343 38.487 -0.032 0.000 1.140 322 N HN 0.215 nan 8.380 nan 0.000 0.501 323 V N 5.141 125.100 119.914 0.074 0.000 2.266 323 V HA 0.419 4.540 4.120 0.002 0.000 0.271 323 V C -1.971 174.141 176.094 0.030 0.000 1.032 323 V CA -1.475 60.871 62.300 0.078 0.000 0.806 323 V CB 0.354 32.273 31.823 0.159 0.000 1.052 323 V HN 0.586 nan 8.190 nan 0.000 0.449 324 P HA 0.389 nan 4.420 nan 0.000 0.276 324 P C -0.042 177.250 177.300 -0.012 0.000 1.244 324 P CA -0.455 62.636 63.100 -0.014 0.000 0.801 324 P CB 1.228 32.920 31.700 -0.013 0.000 1.006 325 E N 0.000 120.188 120.200 -0.019 0.000 2.725 325 E HA 0.000 4.351 4.350 0.002 0.000 0.291 325 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 325 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440