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 2q7x_1_A DATA FIRST_RESID 2 DATA SEQUENCE RXPXITVIGG GTGSPVILXS LREXDVEIAA IVTVADDGGS SGELRXNXQX DATA SEQUENCE XXXPGDLRNV LVAXSDXPXF YEXVFQYRFS EXXXXFAGHP LGNLIIAGLS DATA SEQUENCE EXQGSTYNAX QLLSXFFHTT GXIYPSSDHP LTLHAVFQDG TEVAGESHIV DATA SEQUENCE DHRGIIDNVY VTNALNDDTP LASRRVVQTI LESDXIVLGP GSLFTSILPN DATA SEQUENCE IVIXEIGRAL LETXAEIAYV CNIXTQRGET EHFTDSDHVE VLHRHLGRPF DATA SEQUENCE IDTVLVNIEX VPQEYXNSNR FDEYLVQVEH DFVGLCXQVS RVISSNFLRL DATA SEQUENCE ENGGAFHDGD LIVDELXRII QV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.306 176.300 0.010 0.000 0.893 2 R CA 0.000 56.106 56.100 0.010 0.000 0.921 2 R CB 0.000 30.307 30.300 0.011 0.000 0.687 7 T N 5.077 119.652 114.554 0.035 0.000 2.779 7 T HA 0.543 4.894 4.350 0.002 0.000 0.280 7 T C -0.240 174.483 174.700 0.038 0.000 0.987 7 T CA -0.523 61.603 62.100 0.044 0.000 0.966 7 T CB 1.984 70.892 68.868 0.065 0.000 0.933 7 T HN 0.190 nan 8.240 nan 0.000 0.442 8 V N 5.197 125.127 119.914 0.026 0.000 2.394 8 V HA 0.489 4.610 4.120 0.002 0.000 0.282 8 V C -0.049 176.064 176.094 0.033 0.000 1.031 8 V CA -0.733 61.579 62.300 0.019 0.000 0.881 8 V CB 1.116 32.936 31.823 -0.006 0.000 0.982 8 V HN 0.788 nan 8.190 nan 0.000 0.451 9 I N 3.831 124.428 120.570 0.045 0.000 2.389 9 I HA 0.622 4.793 4.170 0.002 0.000 0.288 9 I C 0.922 177.069 176.117 0.050 0.000 0.999 9 I CA -0.244 61.089 61.300 0.054 0.000 1.129 9 I CB 1.596 39.638 38.000 0.070 0.000 1.288 9 I HN 0.863 nan 8.210 nan 0.000 0.444 10 G N 3.911 112.734 108.800 0.038 0.000 2.142 10 G HA2 -0.202 3.759 3.960 0.002 0.000 0.225 10 G HA3 -0.202 3.759 3.960 0.002 0.000 0.225 10 G C 0.869 175.782 174.900 0.022 0.000 1.015 10 G CA -0.213 44.908 45.100 0.036 0.000 0.716 10 G HN 1.172 nan 8.290 nan 0.000 0.508 11 G N 0.015 108.818 108.800 0.005 0.000 2.093 11 G HA2 0.237 4.198 3.960 0.002 0.000 0.268 11 G HA3 0.237 4.198 3.960 0.002 0.000 0.268 11 G C 1.195 176.090 174.900 -0.010 0.000 0.697 11 G CA 1.241 46.333 45.100 -0.013 0.000 0.827 11 G HN 1.631 nan 8.290 nan 0.000 0.445 12 G N -0.468 108.333 108.800 0.002 0.000 2.582 12 G HA2 0.554 4.515 3.960 0.002 0.000 0.232 12 G HA3 0.554 4.515 3.960 0.002 0.000 0.232 12 G C 0.648 175.555 174.900 0.013 0.000 1.458 12 G CA 0.208 45.318 45.100 0.018 0.000 1.062 12 G HN 0.895 nan 8.290 nan 0.000 0.566 13 T N -2.638 111.945 114.554 0.047 0.000 2.888 13 T HA 0.426 4.777 4.350 0.002 0.000 0.301 13 T C 1.302 176.047 174.700 0.074 0.000 1.001 13 T CA 0.807 62.950 62.100 0.072 0.000 1.147 13 T CB 0.935 69.877 68.868 0.125 0.000 0.931 13 T HN 2.161 nan 8.240 nan 0.000 0.541 14 G N 2.494 111.329 108.800 0.059 0.000 2.234 14 G HA2 -0.372 3.589 3.960 0.002 0.000 0.235 14 G HA3 -0.372 3.589 3.960 0.002 0.000 0.235 14 G C 1.275 176.110 174.900 -0.107 0.000 0.997 14 G CA 0.813 45.923 45.100 0.016 0.000 0.623 14 G HN 1.560 nan 8.290 nan 0.000 0.514 15 S N 1.125 116.769 115.700 -0.092 0.000 2.383 15 S HA 0.019 4.490 4.470 0.002 0.000 0.227 15 S C 0.279 174.838 174.600 -0.069 0.000 1.026 15 S CA 1.837 59.983 58.200 -0.089 0.000 0.981 15 S CB -0.918 62.244 63.200 -0.064 0.000 0.818 15 S HN 0.415 nan 8.310 nan 0.000 0.472 16 P HA -0.046 nan 4.420 nan 0.000 0.216 16 P C 2.034 179.308 177.300 -0.044 0.000 1.150 16 P CA 1.527 64.595 63.100 -0.054 0.000 0.837 16 P CB -0.458 31.206 31.700 -0.060 0.000 0.786 17 V N -3.170 116.719 119.914 -0.041 0.000 2.453 17 V HA -0.178 3.943 4.120 0.002 0.000 0.247 17 V C 2.191 178.272 176.094 -0.021 0.000 1.048 17 V CA 1.394 63.681 62.300 -0.021 0.000 1.049 17 V CB -1.642 30.182 31.823 0.002 0.000 0.672 17 V HN -0.002 nan 8.190 nan 0.000 0.457 18 I N 0.184 120.728 120.570 -0.044 0.000 2.142 18 I HA -0.123 4.048 4.170 0.002 0.000 0.240 18 I C 1.731 177.824 176.117 -0.040 0.000 1.078 18 I CA 1.134 62.401 61.300 -0.054 0.000 1.343 18 I CB -0.298 37.644 38.000 -0.096 0.000 1.046 18 I HN 0.259 nan 8.210 nan 0.000 0.405 22 L N 1.970 123.189 121.223 -0.008 0.000 2.083 22 L HA 0.028 4.369 4.340 0.002 0.000 0.209 22 L C 2.496 179.365 176.870 -0.002 0.000 1.083 22 L CA 1.346 56.182 54.840 -0.007 0.000 0.752 22 L CB -0.360 41.691 42.059 -0.013 0.000 0.899 22 L HN 0.260 nan 8.230 nan 0.000 0.433 23 R N -0.137 120.362 120.500 -0.001 0.000 2.115 23 R HA -0.063 4.278 4.340 0.002 0.000 0.230 23 R C 0.764 177.068 176.300 0.007 0.000 1.111 23 R CA 0.541 56.643 56.100 0.004 0.000 0.976 23 R CB -0.152 30.152 30.300 0.007 0.000 0.870 23 R HN 0.492 nan 8.270 nan 0.000 0.445 27 V N -1.109 118.809 119.914 0.006 0.000 2.888 27 V HA 0.712 4.833 4.120 0.002 0.000 0.309 27 V C -0.113 175.985 176.094 0.006 0.000 1.114 27 V CA -0.907 61.397 62.300 0.007 0.000 0.940 27 V CB 2.022 33.849 31.823 0.006 0.000 1.021 27 V HN 0.109 nan 8.190 nan 0.000 0.426 28 E N 3.826 124.031 120.200 0.008 0.000 2.354 28 E HA 0.614 4.965 4.350 0.002 0.000 0.269 28 E C -0.867 175.736 176.600 0.006 0.000 1.036 28 E CA -0.254 56.151 56.400 0.007 0.000 0.876 28 E CB 1.811 31.519 29.700 0.013 0.000 1.009 28 E HN 0.671 nan 8.360 nan 0.000 0.416 29 I N 1.693 122.262 120.570 -0.003 0.000 2.545 29 I HA 0.541 4.712 4.170 0.002 0.000 0.292 29 I C -0.535 175.570 176.117 -0.020 0.000 1.040 29 I CA -0.825 60.469 61.300 -0.008 0.000 1.068 29 I CB 1.928 39.918 38.000 -0.017 0.000 1.251 29 I HN 0.494 nan 8.210 nan 0.000 0.424 30 A N 4.438 127.253 122.820 -0.009 0.000 2.401 30 A HA 0.958 5.279 4.320 0.002 0.000 0.310 30 A C -1.010 176.564 177.584 -0.018 0.000 1.075 30 A CA -0.588 51.434 52.037 -0.025 0.000 0.746 30 A CB 1.792 20.829 19.000 0.061 0.000 1.277 30 A HN 0.802 nan 8.150 nan 0.000 0.425 31 A N 1.541 124.327 122.820 -0.057 0.000 2.371 31 A HA 0.786 5.107 4.320 0.002 0.000 0.311 31 A C -0.881 176.716 177.584 0.021 0.000 1.068 31 A CA -0.382 51.642 52.037 -0.022 0.000 0.744 31 A CB 0.706 19.674 19.000 -0.054 0.000 1.239 31 A HN 0.739 nan 8.150 nan 0.000 0.435 32 I N 2.548 123.154 120.570 0.060 0.000 2.406 32 I HA 0.555 4.726 4.170 0.002 0.000 0.290 32 I C -0.442 175.710 176.117 0.057 0.000 0.999 32 I CA -0.928 60.430 61.300 0.097 0.000 1.124 32 I CB 1.988 40.055 38.000 0.111 0.000 1.289 32 I HN 0.565 nan 8.210 nan 0.000 0.441 33 V N 1.454 121.402 119.914 0.057 0.000 2.876 33 V HA 0.618 4.739 4.120 0.002 0.000 0.312 33 V C -0.268 175.860 176.094 0.056 0.000 1.085 33 V CA -0.412 61.913 62.300 0.040 0.000 0.945 33 V CB 1.803 33.635 31.823 0.015 0.000 1.017 33 V HN 0.638 nan 8.190 nan 0.000 0.428 34 T N 3.014 117.597 114.554 0.050 0.000 2.845 34 T HA 0.629 4.980 4.350 0.002 0.000 0.288 34 T C -0.341 174.393 174.700 0.055 0.000 0.980 34 T CA -0.186 61.949 62.100 0.058 0.000 1.071 34 T CB 1.296 70.193 68.868 0.048 0.000 0.941 34 T HN 0.816 nan 8.240 nan 0.000 0.487 35 V N 2.959 122.919 119.914 0.077 0.000 2.380 35 V HA 0.670 4.791 4.120 0.002 0.000 0.272 35 V C 0.100 176.240 176.094 0.076 0.000 1.011 35 V CA -0.750 61.598 62.300 0.080 0.000 0.826 35 V CB 0.668 32.565 31.823 0.123 0.000 1.040 35 V HN 1.071 nan 8.190 nan 0.000 0.441 36 A N 2.324 125.166 122.820 0.037 0.000 2.344 36 A HA 0.791 5.112 4.320 0.002 0.000 0.307 36 A C 0.036 177.613 177.584 -0.013 0.000 1.151 36 A CA -0.471 51.573 52.037 0.012 0.000 0.842 36 A CB 0.675 19.673 19.000 -0.003 0.000 1.350 36 A HN 0.791 nan 8.150 nan 0.000 0.459 37 D N 0.281 120.660 120.400 -0.035 0.000 2.737 37 D HA -0.145 4.496 4.640 0.002 0.000 0.238 37 D C -0.866 175.411 176.300 -0.039 0.000 1.157 37 D CA 1.476 55.442 54.000 -0.057 0.000 0.694 37 D CB -0.507 40.236 40.800 -0.094 0.000 1.021 37 D HN 0.569 nan 8.370 nan 0.000 0.420 38 D N -0.522 119.867 120.400 -0.018 0.000 2.492 38 D HA 0.525 5.166 4.640 0.002 0.000 0.248 38 D C 1.093 177.396 176.300 0.004 0.000 1.101 38 D CA 0.924 54.926 54.000 0.003 0.000 0.840 38 D CB 1.295 42.115 40.800 0.034 0.000 1.209 38 D HN 0.336 nan 8.370 nan 0.000 0.524 39 G N 3.281 112.084 108.800 0.004 0.000 2.556 39 G HA2 -0.286 3.675 3.960 0.002 0.000 0.283 39 G HA3 -0.286 3.675 3.960 0.002 0.000 0.283 39 G C 1.086 175.987 174.900 0.001 0.000 1.177 39 G CA 0.413 45.518 45.100 0.008 0.000 0.978 39 G HN 0.861 nan 8.290 nan 0.000 0.554 40 G N -0.671 108.131 108.800 0.005 0.000 2.484 40 G HA2 0.202 4.163 3.960 0.002 0.000 0.218 40 G HA3 0.202 4.163 3.960 0.002 0.000 0.218 40 G C 1.848 176.747 174.900 -0.001 0.000 1.130 40 G CA 1.906 47.007 45.100 0.002 0.000 0.784 40 G HN 1.172 nan 8.290 nan 0.000 0.543 41 S N 0.604 116.301 115.700 -0.004 0.000 2.562 41 S HA -0.022 4.449 4.470 0.002 0.000 0.221 41 S C 2.467 177.062 174.600 -0.009 0.000 0.975 41 S CA 0.822 59.018 58.200 -0.008 0.000 0.918 41 S CB 0.089 63.280 63.200 -0.015 0.000 0.772 41 S HN 0.582 nan 8.310 nan 0.000 0.531 42 S N 1.212 116.904 115.700 -0.013 0.000 2.515 42 S HA 0.173 4.644 4.470 0.002 0.000 0.231 42 S C 1.632 176.226 174.600 -0.010 0.000 0.987 42 S CA 0.764 58.951 58.200 -0.022 0.000 0.936 42 S CB -0.554 62.626 63.200 -0.034 0.000 0.766 42 S HN 0.718 nan 8.310 nan 0.000 0.528 43 G N 0.623 109.423 108.800 0.001 0.000 2.160 43 G HA2 -0.202 3.759 3.960 0.002 0.000 0.251 43 G HA3 -0.202 3.759 3.960 0.002 0.000 0.251 43 G C -0.267 174.644 174.900 0.019 0.000 1.008 43 G CA 0.382 45.489 45.100 0.011 0.000 0.724 43 G HN 0.597 nan 8.290 nan 0.000 0.514 44 E N -0.579 119.629 120.200 0.014 0.000 2.227 44 E HA 0.544 4.895 4.350 0.002 0.000 0.268 44 E C 0.689 177.296 176.600 0.011 0.000 0.907 44 E CA -0.981 55.431 56.400 0.021 0.000 0.786 44 E CB 1.748 31.458 29.700 0.015 0.000 1.191 44 E HN 0.243 nan 8.360 nan 0.000 0.411 45 L N 1.880 123.111 121.223 0.013 0.000 2.483 45 L HA 0.133 4.474 4.340 0.002 0.000 0.276 45 L C 1.408 178.279 176.870 0.002 0.000 1.213 45 L CA 0.245 55.089 54.840 0.007 0.000 0.843 45 L CB -0.176 41.887 42.059 0.007 0.000 1.107 45 L HN 0.614 nan 8.230 nan 0.000 0.487 56 G N -0.679 108.125 108.800 0.007 0.000 2.662 56 G HA2 -0.039 3.922 3.960 0.002 0.000 0.212 56 G HA3 -0.039 3.922 3.960 0.002 0.000 0.212 56 G C 0.689 175.578 174.900 -0.018 0.000 1.141 56 G CA 0.583 45.681 45.100 -0.004 0.000 0.797 56 G HN 0.541 nan 8.290 nan 0.000 0.531 57 D N 0.514 120.909 120.400 -0.008 0.000 2.126 57 D HA -0.152 4.489 4.640 0.002 0.000 0.190 57 D C 2.281 178.558 176.300 -0.040 0.000 1.001 57 D CA 0.765 54.757 54.000 -0.014 0.000 0.841 57 D CB -0.149 40.652 40.800 0.001 0.000 0.949 57 D HN 0.199 nan 8.370 nan 0.000 0.446 58 L N 0.602 121.799 121.223 -0.042 0.000 2.027 58 L HA -0.051 4.290 4.340 0.002 0.000 0.206 58 L C 2.217 179.011 176.870 -0.125 0.000 1.074 58 L CA 1.621 56.419 54.840 -0.069 0.000 0.745 58 L CB -0.544 41.485 42.059 -0.049 0.000 0.898 58 L HN -0.084 nan 8.230 nan 0.000 0.433 59 R N -0.750 119.681 120.500 -0.115 0.000 2.105 59 R HA -0.191 4.150 4.340 0.002 0.000 0.239 59 R C 2.013 178.190 176.300 -0.205 0.000 1.135 59 R CA 1.699 57.694 56.100 -0.175 0.000 0.967 59 R CB -0.200 30.047 30.300 -0.088 0.000 0.861 59 R HN 0.444 nan 8.270 nan 0.000 0.442 60 N N 0.032 118.656 118.700 -0.127 0.000 2.106 60 N HA -0.126 4.615 4.740 0.002 0.000 0.188 60 N C 1.797 177.229 175.510 -0.130 0.000 1.029 60 N CA 1.481 54.466 53.050 -0.108 0.000 0.848 60 N CB -0.353 38.094 38.487 -0.066 0.000 1.007 60 N HN 0.051 nan 8.380 nan 0.000 0.423 61 V N 1.768 121.606 119.914 -0.126 0.000 2.307 61 V HA -0.149 3.972 4.120 0.002 0.000 0.245 61 V C 2.434 178.422 176.094 -0.176 0.000 1.045 61 V CA 1.089 63.316 62.300 -0.122 0.000 1.024 61 V CB -0.561 31.206 31.823 -0.095 0.000 0.651 61 V HN 0.218 nan 8.190 nan 0.000 0.449 62 L N -0.407 120.656 121.223 -0.267 0.000 2.013 62 L HA -0.197 4.144 4.340 0.002 0.000 0.212 62 L C 2.485 179.061 176.870 -0.489 0.000 1.073 62 L CA 1.449 56.038 54.840 -0.418 0.000 0.753 62 L CB -0.696 40.936 42.059 -0.711 0.000 0.890 62 L HN 0.198 nan 8.230 nan 0.000 0.432 63 V N -0.274 119.341 119.914 -0.499 0.000 2.358 63 V HA -0.138 3.983 4.120 0.002 0.000 0.246 63 V C 1.709 177.751 176.094 -0.087 0.000 1.047 63 V CA 1.039 63.173 62.300 -0.276 0.000 1.035 63 V CB -0.810 30.919 31.823 -0.157 0.000 0.658 63 V HN 0.428 nan 8.190 nan 0.000 0.452 72 Y N 2.096 122.456 120.300 0.099 0.000 2.373 72 Y HA 0.099 4.650 4.550 0.002 0.000 0.293 72 Y C 1.633 177.548 175.900 0.026 0.000 1.129 72 Y CA 1.378 59.516 58.100 0.063 0.000 1.226 72 Y CB -0.888 37.763 38.460 0.319 0.000 1.000 72 Y HN -0.088 nan 8.280 nan 0.000 0.549 76 F N 2.224 122.245 119.950 0.118 0.000 2.651 76 F HA 0.486 5.014 4.527 0.002 0.000 0.367 76 F C 0.716 176.582 175.800 0.110 0.000 1.225 76 F CA 1.908 60.015 58.000 0.178 0.000 1.310 76 F CB -0.303 38.855 39.000 0.263 0.000 1.724 76 F HN 0.664 nan 8.300 nan 0.000 0.662 77 Q N 1.499 121.359 119.800 0.101 0.000 1.395 77 Q HA 0.067 4.408 4.340 0.002 0.000 0.133 77 Q C 0.168 176.207 176.000 0.065 0.000 0.625 77 Q CA 0.242 56.086 55.803 0.068 0.000 0.614 77 Q CB -1.229 27.534 28.738 0.042 0.000 1.051 77 Q HN 0.791 nan 8.270 nan 0.000 0.328 78 Y N 2.974 123.247 120.300 -0.046 0.000 2.788 78 Y HA 0.419 4.970 4.550 0.002 0.000 0.341 78 Y C 0.459 176.319 175.900 -0.067 0.000 1.258 78 Y CA 0.794 58.841 58.100 -0.088 0.000 1.503 78 Y CB 0.542 38.904 38.460 -0.162 0.000 1.325 78 Y HN 0.473 nan 8.280 nan 0.000 0.614 79 R N 5.190 125.117 120.500 -0.955 0.000 2.686 79 R HA 0.374 4.715 4.340 0.002 0.000 0.286 79 R C -1.214 174.584 176.300 -0.837 0.000 0.969 79 R CA -0.951 54.808 56.100 -0.569 0.000 0.898 79 R CB 1.368 31.518 30.300 -0.250 0.000 1.183 79 R HN 0.472 nan 8.270 nan 0.000 0.456 80 F N 0.298 120.042 119.950 -0.343 0.000 2.472 80 F HA 0.037 4.564 4.527 0.002 0.000 0.312 80 F C 1.734 177.463 175.800 -0.119 0.000 1.256 80 F CA 0.749 58.651 58.000 -0.163 0.000 1.275 80 F CB 0.711 39.689 39.000 -0.037 0.000 1.228 80 F HN 0.681 nan 8.300 nan 0.000 0.567 81 S N -2.465 113.334 115.700 0.164 0.000 2.699 81 S HA 0.175 4.646 4.470 0.002 0.000 0.277 81 S C 0.064 174.743 174.600 0.132 0.000 1.062 81 S CA 0.087 58.350 58.200 0.106 0.000 1.116 81 S CB -0.506 62.719 63.200 0.042 0.000 0.977 81 S HN 0.703 nan 8.310 nan 0.000 0.498 88 A N -0.516 122.417 122.820 0.189 0.000 2.010 88 A HA 0.586 4.907 4.320 0.002 0.000 0.193 88 A C 1.212 178.973 177.584 0.295 0.000 1.659 88 A CA 0.689 52.889 52.037 0.272 0.000 1.175 88 A CB -0.009 19.078 19.000 0.146 0.000 1.301 88 A HN 0.719 nan 8.150 nan 0.000 0.448 89 G N -0.433 108.519 108.800 0.254 0.000 4.432 89 G HA2 0.408 4.369 3.960 0.002 0.000 0.294 89 G HA3 0.408 4.369 3.960 0.002 0.000 0.294 89 G C -0.343 174.653 174.900 0.161 0.000 1.141 89 G CA -0.102 45.105 45.100 0.178 0.000 0.895 89 G HN 0.339 nan 8.290 nan 0.000 0.548 90 H N 1.339 120.578 119.070 0.282 0.000 2.483 90 H HA 0.345 4.902 4.556 0.002 0.000 0.338 90 H C -2.252 173.248 175.328 0.286 0.000 1.152 90 H CA -1.479 54.724 56.048 0.259 0.000 1.264 90 H CB 2.695 32.655 29.762 0.330 0.000 1.510 90 H HN 0.059 nan 8.280 nan 0.000 0.530 91 P HA 0.029 nan 4.420 nan 0.000 0.271 91 P C 0.120 177.622 177.300 0.337 0.000 1.226 91 P CA -0.058 63.193 63.100 0.252 0.000 0.765 91 P CB 0.817 32.615 31.700 0.162 0.000 0.835 92 L N 2.971 124.393 121.223 0.333 0.000 2.461 92 L HA 0.285 4.626 4.340 0.002 0.000 0.272 92 L C 1.466 178.476 176.870 0.234 0.000 1.197 92 L CA 1.327 56.365 54.840 0.330 0.000 0.836 92 L CB -0.137 42.094 42.059 0.286 0.000 1.105 92 L HN 0.784 nan 8.230 nan 0.000 0.477 93 G N 2.944 111.875 108.800 0.218 0.000 2.383 93 G HA2 -0.369 3.592 3.960 0.002 0.000 0.229 93 G HA3 -0.369 3.592 3.960 0.002 0.000 0.229 93 G C 0.875 175.884 174.900 0.181 0.000 1.089 93 G CA 0.713 45.948 45.100 0.225 0.000 0.640 93 G HN 0.778 nan 8.290 nan 0.000 0.510 94 N N 0.534 119.335 118.700 0.168 0.000 2.216 94 N HA 0.229 4.970 4.740 0.002 0.000 0.183 94 N C 2.808 178.382 175.510 0.107 0.000 1.017 94 N CA 1.820 54.953 53.050 0.137 0.000 0.861 94 N CB -0.268 38.325 38.487 0.177 0.000 0.986 94 N HN 0.836 nan 8.380 nan 0.000 0.428 95 L N 0.419 121.720 121.223 0.130 0.000 2.141 95 L HA 0.061 4.402 4.340 0.002 0.000 0.209 95 L C 2.188 179.083 176.870 0.042 0.000 1.094 95 L CA 1.483 56.378 54.840 0.092 0.000 0.763 95 L CB -1.414 40.727 42.059 0.138 0.000 0.908 95 L HN 0.195 nan 8.230 nan 0.000 0.437 96 I N -0.799 119.788 120.570 0.029 0.000 2.252 96 I HA -0.248 3.923 4.170 0.002 0.000 0.245 96 I C 2.518 178.560 176.117 -0.125 0.000 1.102 96 I CA 1.406 62.646 61.300 -0.100 0.000 1.385 96 I CB -0.142 37.734 38.000 -0.207 0.000 1.064 96 I HN 0.418 nan 8.210 nan 0.000 0.414 97 I N 0.572 121.123 120.570 -0.032 0.000 2.353 97 I HA -0.221 3.950 4.170 0.002 0.000 0.248 97 I C 2.789 178.893 176.117 -0.022 0.000 1.119 97 I CA 1.057 62.346 61.300 -0.020 0.000 1.417 97 I CB -0.504 37.511 38.000 0.025 0.000 1.078 97 I HN 0.172 nan 8.210 nan 0.000 0.421 98 A N 1.200 124.014 122.820 -0.009 0.000 1.877 98 A HA -0.128 4.193 4.320 0.002 0.000 0.216 98 A C 2.434 180.005 177.584 -0.022 0.000 1.186 98 A CA 1.981 54.010 52.037 -0.013 0.000 0.620 98 A CB -1.350 17.643 19.000 -0.013 0.000 0.822 98 A HN 0.440 nan 8.150 nan 0.000 0.443 99 G N -0.376 108.407 108.800 -0.028 0.000 2.414 99 G HA2 -0.068 3.893 3.960 0.002 0.000 0.215 99 G HA3 -0.068 3.893 3.960 0.002 0.000 0.215 99 G C 1.394 176.271 174.900 -0.038 0.000 1.188 99 G CA 1.156 46.239 45.100 -0.030 0.000 0.783 99 G HN 0.360 nan 8.290 nan 0.000 0.537 100 L N 1.182 122.365 121.223 -0.067 0.000 2.141 100 L HA 0.028 4.369 4.340 0.002 0.000 0.209 100 L C 3.096 179.947 176.870 -0.031 0.000 1.094 100 L CA 1.490 56.292 54.840 -0.062 0.000 0.763 100 L CB -0.476 41.518 42.059 -0.108 0.000 0.908 100 L HN 0.129 nan 8.230 nan 0.000 0.437 101 S N -1.302 114.383 115.700 -0.025 0.000 2.368 101 S HA -0.128 4.343 4.470 0.002 0.000 0.224 101 S C 1.090 175.689 174.600 -0.001 0.000 1.029 101 S CA 0.550 58.746 58.200 -0.006 0.000 0.988 101 S CB -0.181 63.017 63.200 -0.003 0.000 0.838 101 S HN 0.473 nan 8.310 nan 0.000 0.462 105 G N 1.760 110.574 108.800 0.024 0.000 2.232 105 G HA2 -0.246 3.715 3.960 0.002 0.000 0.226 105 G HA3 -0.246 3.715 3.960 0.002 0.000 0.226 105 G C 0.132 175.052 174.900 0.033 0.000 0.996 105 G CA 0.609 45.724 45.100 0.026 0.000 0.626 105 G HN 0.890 nan 8.290 nan 0.000 0.509 106 S N -1.798 113.931 115.700 0.048 0.000 2.552 106 S HA 0.626 5.097 4.470 0.002 0.000 0.272 106 S C 0.552 175.194 174.600 0.070 0.000 1.150 106 S CA 0.731 58.969 58.200 0.063 0.000 0.849 106 S CB 1.336 64.593 63.200 0.095 0.000 1.113 106 S HN 0.495 nan 8.310 nan 0.000 0.458 107 T N 1.073 115.665 114.554 0.063 0.000 2.759 107 T HA -0.119 4.232 4.350 0.002 0.000 0.269 107 T C 1.325 176.062 174.700 0.062 0.000 1.042 107 T CA 2.128 64.256 62.100 0.048 0.000 1.140 107 T CB -0.728 68.163 68.868 0.037 0.000 0.864 107 T HN 0.652 nan 8.240 nan 0.000 0.455 108 Y N 2.903 123.204 120.300 0.001 0.000 2.114 108 Y HA -0.217 4.334 4.550 0.001 0.000 0.282 108 Y C 2.100 178.003 175.900 0.005 0.000 1.165 108 Y CA 1.472 59.575 58.100 0.004 0.000 1.148 108 Y CB -0.489 37.974 38.460 0.006 0.000 0.972 108 Y HN 0.117 nan 8.280 nan 0.000 0.504 109 N N 0.652 119.468 118.700 0.194 0.000 2.453 109 N HA -0.000 4.741 4.740 0.002 0.000 0.183 109 N C 0.435 175.941 175.510 -0.007 0.000 1.041 109 N CA 0.903 54.011 53.050 0.097 0.000 0.900 109 N CB -0.427 38.135 38.487 0.125 0.000 0.961 109 N HN 0.419 nan 8.380 nan 0.000 0.443 113 L N 1.468 122.682 121.223 -0.014 0.000 2.043 113 L HA -0.189 4.152 4.340 0.002 0.000 0.212 113 L C 2.253 179.153 176.870 0.049 0.000 1.075 113 L CA 1.594 56.441 54.840 0.011 0.000 0.752 113 L CB -0.386 41.674 42.059 0.002 0.000 0.891 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 L N -1.189 120.062 121.223 0.048 0.000 2.093 114 L HA -0.115 4.226 4.340 0.002 0.000 0.208 114 L C 1.739 178.751 176.870 0.238 0.000 1.085 114 L CA 0.307 55.235 54.840 0.146 0.000 0.755 114 L CB -0.285 41.846 42.059 0.120 0.000 0.904 114 L HN 0.134 nan 8.230 nan 0.000 0.435 118 F N 1.291 121.305 119.950 0.107 0.000 2.797 118 F HA 0.235 4.762 4.527 0.001 0.000 0.302 118 F C 0.457 176.224 175.800 -0.055 0.000 1.130 118 F CA 0.818 58.703 58.000 -0.191 0.000 1.387 118 F CB -0.801 38.068 39.000 -0.219 0.000 1.107 118 F HN 0.084 nan 8.300 nan 0.000 0.577 119 H N -0.364 118.708 119.070 0.004 0.000 2.692 119 H HA -0.173 4.385 4.556 0.002 0.000 0.316 119 H C 0.653 175.998 175.328 0.027 0.000 1.176 119 H CA 0.127 56.185 56.048 0.018 0.000 1.142 119 H CB -2.143 27.640 29.762 0.036 0.000 1.475 119 H HN 0.255 nan 8.280 nan 0.000 0.423 120 T N -3.063 111.539 114.554 0.080 0.000 2.926 120 T HA 0.307 4.658 4.350 0.002 0.000 0.307 120 T C 0.893 175.606 174.700 0.022 0.000 1.059 120 T CA -0.065 62.061 62.100 0.042 0.000 1.122 120 T CB 2.102 70.970 68.868 0.000 0.000 0.972 120 T HN 0.382 nan 8.240 nan 0.000 0.545 121 T N 0.903 115.465 114.554 0.012 0.000 2.927 121 T HA 0.613 4.964 4.350 0.002 0.000 0.281 121 T C 0.819 175.499 174.700 -0.032 0.000 0.998 121 T CA 0.865 62.965 62.100 -0.000 0.000 1.019 121 T CB 0.046 68.921 68.868 0.013 0.000 1.061 121 T HN 1.680 nan 8.240 nan 0.000 0.518 125 Y N 6.274 126.559 120.300 -0.024 0.000 2.446 125 Y HA 0.601 5.152 4.550 0.002 0.000 0.345 125 Y C -2.311 173.581 175.900 -0.013 0.000 0.984 125 Y CA -2.694 55.392 58.100 -0.023 0.000 1.058 125 Y CB 1.595 40.050 38.460 -0.009 0.000 1.220 125 Y HN 0.229 nan 8.280 nan 0.000 0.455 126 P HA 0.065 nan 4.420 nan 0.000 0.274 126 P C 0.485 177.867 177.300 0.138 0.000 1.231 126 P CA -0.132 63.049 63.100 0.136 0.000 0.790 126 P CB 1.485 33.279 31.700 0.157 0.000 0.951 127 S N 0.566 116.333 115.700 0.111 0.000 2.399 127 S HA -0.048 4.423 4.470 0.002 0.000 0.231 127 S C 0.979 175.620 174.600 0.068 0.000 1.022 127 S CA 0.879 59.127 58.200 0.079 0.000 0.983 127 S CB -0.425 62.815 63.200 0.067 0.000 0.803 127 S HN 0.606 nan 8.310 nan 0.000 0.480 128 S N -0.877 114.879 115.700 0.093 0.000 2.588 128 S HA 0.468 4.939 4.470 0.002 0.000 0.275 128 S C -1.068 173.581 174.600 0.081 0.000 1.130 128 S CA -0.709 57.530 58.200 0.065 0.000 0.855 128 S CB 1.625 64.863 63.200 0.064 0.000 1.116 128 S HN 0.141 nan 8.310 nan 0.000 0.472 129 D N 1.003 121.364 120.400 -0.065 0.000 2.340 129 D HA 0.229 4.870 4.640 0.002 0.000 0.217 129 D C -0.320 175.608 176.300 -0.619 0.000 1.081 129 D CA 0.569 54.461 54.000 -0.181 0.000 0.842 129 D CB 0.094 40.753 40.800 -0.235 0.000 0.934 129 D HN 0.543 nan 8.370 nan 0.000 0.511 130 H N -0.842 118.114 119.070 -0.191 0.000 2.771 130 H HA 0.397 4.953 4.556 0.000 0.000 0.367 130 H C -2.288 172.879 175.328 -0.268 0.000 1.172 130 H CA -1.979 53.916 56.048 -0.256 0.000 1.186 130 H CB 1.433 31.122 29.762 -0.121 0.000 1.790 130 H HN -0.226 nan 8.280 nan 0.000 0.556 131 P HA 0.090 nan 4.420 nan 0.000 0.271 131 P C -0.820 176.468 177.300 -0.020 0.000 1.220 131 P CA 0.126 63.165 63.100 -0.103 0.000 0.768 131 P CB 0.589 32.242 31.700 -0.079 0.000 0.848 132 L N 2.469 123.688 121.223 -0.006 0.000 2.342 132 L HA 0.523 4.864 4.340 0.002 0.000 0.271 132 L C 0.276 177.147 176.870 0.002 0.000 1.008 132 L CA -0.497 54.356 54.840 0.022 0.000 0.818 132 L CB 2.142 44.224 42.059 0.038 0.000 1.296 132 L HN 0.240 nan 8.230 nan 0.000 0.427 133 T N 2.800 117.358 114.554 0.007 0.000 2.823 133 T HA 0.472 4.823 4.350 0.002 0.000 0.279 133 T C -0.659 173.957 174.700 -0.141 0.000 0.998 133 T CA -0.431 61.611 62.100 -0.096 0.000 0.994 133 T CB 1.913 70.697 68.868 -0.140 0.000 0.960 133 T HN 0.187 nan 8.240 nan 0.000 0.448 134 L N 4.442 125.527 121.223 -0.229 0.000 2.275 134 L HA 0.410 4.751 4.340 0.002 0.000 0.288 134 L C -0.568 176.055 176.870 -0.412 0.000 1.046 134 L CA -0.127 54.597 54.840 -0.193 0.000 0.805 134 L CB 0.225 42.227 42.059 -0.094 0.000 1.193 134 L HN 0.652 nan 8.230 nan 0.000 0.426 135 H N 4.367 123.229 119.070 -0.348 0.000 2.538 135 H HA 0.731 5.288 4.556 0.001 0.000 0.353 135 H C -0.922 174.192 175.328 -0.356 0.000 1.109 135 H CA -0.848 54.912 56.048 -0.480 0.000 1.192 135 H CB 1.896 30.986 29.762 -1.120 0.000 1.555 135 H HN 0.757 nan 8.280 nan 0.000 0.518 136 A N 2.957 125.727 122.820 -0.083 0.000 2.331 136 A HA 0.530 4.851 4.320 0.002 0.000 0.320 136 A C -0.491 177.061 177.584 -0.054 0.000 1.138 136 A CA -0.660 51.303 52.037 -0.122 0.000 0.790 136 A CB 1.074 19.927 19.000 -0.245 0.000 1.206 136 A HN 0.405 nan 8.150 nan 0.000 0.470 137 V N 3.052 122.923 119.914 -0.071 0.000 2.370 137 V HA 0.409 4.530 4.120 0.002 0.000 0.283 137 V C -0.549 175.448 176.094 -0.160 0.000 1.023 137 V CA -0.248 62.062 62.300 0.017 0.000 0.857 137 V CB 0.526 32.407 31.823 0.096 0.000 0.985 137 V HN 0.743 nan 8.190 nan 0.000 0.443 138 F N 1.918 121.846 119.950 -0.038 0.000 2.370 138 F HA 0.293 4.821 4.527 0.002 0.000 0.319 138 F C 1.780 177.564 175.800 -0.026 0.000 1.129 138 F CA -0.137 57.839 58.000 -0.041 0.000 1.109 138 F CB 0.764 39.779 39.000 0.025 0.000 1.262 138 F HN 0.483 nan 8.300 nan 0.000 0.534 139 Q N 0.303 120.180 119.800 0.128 0.000 2.197 139 Q HA -0.213 4.128 4.340 0.002 0.000 0.207 139 Q C 1.302 177.348 176.000 0.077 0.000 0.984 139 Q CA 1.676 57.517 55.803 0.064 0.000 0.869 139 Q CB -0.235 28.529 28.738 0.044 0.000 0.906 139 Q HN 0.657 nan 8.270 nan 0.000 0.426 140 D N -1.751 118.715 120.400 0.110 0.000 2.349 140 D HA 0.011 4.652 4.640 0.002 0.000 0.224 140 D C 1.141 177.485 176.300 0.073 0.000 1.029 140 D CA 0.931 54.976 54.000 0.075 0.000 0.879 140 D CB 0.248 41.086 40.800 0.062 0.000 0.906 140 D HN 0.304 nan 8.370 nan 0.000 0.528 141 G N -0.353 108.502 108.800 0.092 0.000 2.234 141 G HA2 -0.265 3.696 3.960 0.002 0.000 0.235 141 G HA3 -0.265 3.696 3.960 0.002 0.000 0.235 141 G C 0.500 175.455 174.900 0.091 0.000 0.997 141 G CA 0.200 45.346 45.100 0.077 0.000 0.623 141 G HN 0.459 nan 8.290 nan 0.000 0.514 142 T N 1.280 115.899 114.554 0.107 0.000 2.934 142 T HA 0.398 4.749 4.350 0.002 0.000 0.306 142 T C 0.135 174.900 174.700 0.108 0.000 1.042 142 T CA 0.785 62.924 62.100 0.066 0.000 1.145 142 T CB 1.560 70.433 68.868 0.008 0.000 0.982 142 T HN 0.427 nan 8.240 nan 0.000 0.544 143 E N 1.958 122.191 120.200 0.055 0.000 2.158 143 E HA 0.521 4.872 4.350 0.002 0.000 0.271 143 E C -1.235 175.375 176.600 0.017 0.000 0.911 143 E CA -0.633 55.824 56.400 0.094 0.000 0.767 143 E CB 1.032 30.808 29.700 0.128 0.000 1.120 143 E HN 0.329 nan 8.360 nan 0.000 0.405 144 V N 2.542 122.478 119.914 0.037 0.000 2.588 144 V HA 0.684 4.805 4.120 0.002 0.000 0.304 144 V C -0.486 175.608 176.094 0.001 0.000 1.042 144 V CA -0.837 61.450 62.300 -0.021 0.000 0.877 144 V CB 1.679 33.473 31.823 -0.048 0.000 0.996 144 V HN 0.776 nan 8.190 nan 0.000 0.425 145 A N 3.057 125.861 122.820 -0.025 0.000 2.318 145 A HA 0.942 5.263 4.320 0.002 0.000 0.324 145 A C 0.341 177.894 177.584 -0.051 0.000 1.170 145 A CA 0.000 51.936 52.037 -0.169 0.000 0.810 145 A CB 1.010 19.874 19.000 -0.226 0.000 1.198 145 A HN 2.201 nan 8.150 nan 0.000 0.484 146 G N 1.539 110.260 108.800 -0.132 0.000 3.367 146 G HA2 -0.063 3.898 3.960 0.002 0.000 0.686 146 G HA3 -0.063 3.898 3.960 0.002 0.000 0.686 146 G C 0.239 175.104 174.900 -0.059 0.000 1.146 146 G CA 0.143 45.175 45.100 -0.112 0.000 0.913 146 G HN 1.006 nan 8.290 nan 0.000 0.554 147 E N 1.015 121.177 120.200 -0.065 0.000 2.118 147 E HA -0.205 4.146 4.350 0.002 0.000 0.195 147 E C 2.603 179.209 176.600 0.009 0.000 0.992 147 E CA 2.258 58.651 56.400 -0.012 0.000 0.804 147 E CB -0.036 29.660 29.700 -0.008 0.000 0.741 147 E HN 0.860 nan 8.360 nan 0.000 0.458 148 S N -0.178 115.493 115.700 -0.050 0.000 2.371 148 S HA -0.164 4.307 4.470 0.002 0.000 0.224 148 S C 1.890 176.534 174.600 0.073 0.000 1.029 148 S CA 0.974 59.161 58.200 -0.023 0.000 0.978 148 S CB -0.555 62.591 63.200 -0.089 0.000 0.833 148 S HN 0.359 nan 8.310 nan 0.000 0.466 149 H N 1.769 120.852 119.070 0.022 0.000 2.352 149 H HA 0.126 4.683 4.556 0.002 0.000 0.299 149 H C 2.110 177.482 175.328 0.074 0.000 1.097 149 H CA 1.344 57.409 56.048 0.030 0.000 1.311 149 H CB -0.629 29.132 29.762 -0.000 0.000 1.377 149 H HN 0.432 nan 8.280 nan 0.000 0.504 150 I N -0.431 120.270 120.570 0.219 0.000 2.202 150 I HA -0.207 3.964 4.170 0.002 0.000 0.242 150 I C 2.409 178.691 176.117 0.275 0.000 1.091 150 I CA 0.725 62.179 61.300 0.257 0.000 1.368 150 I CB -0.221 37.875 38.000 0.160 0.000 1.058 150 I HN 0.008 nan 8.210 nan 0.000 0.410 151 V N 0.672 120.693 119.914 0.177 0.000 2.594 151 V HA -0.284 3.837 4.120 0.002 0.000 0.253 151 V C 1.639 177.811 176.094 0.130 0.000 1.069 151 V CA 1.859 64.246 62.300 0.145 0.000 1.082 151 V CB -0.604 31.280 31.823 0.101 0.000 0.680 151 V HN 0.405 nan 8.190 nan 0.000 0.469 152 D N -2.056 118.424 120.400 0.132 0.000 2.348 152 D HA 0.026 4.667 4.640 0.002 0.000 0.211 152 D C 0.845 177.174 176.300 0.048 0.000 0.998 152 D CA 0.305 54.357 54.000 0.087 0.000 0.873 152 D CB -0.178 40.680 40.800 0.098 0.000 0.925 152 D HN 0.555 nan 8.370 nan 0.000 0.524 153 H N 1.031 120.078 119.070 -0.039 0.000 2.690 153 H HA 0.180 4.737 4.556 0.002 0.000 0.314 153 H C 0.174 175.348 175.328 -0.258 0.000 1.069 153 H CA -0.448 55.466 56.048 -0.223 0.000 1.436 153 H CB 0.487 30.006 29.762 -0.406 0.000 1.462 153 H HN -0.239 nan 8.280 nan 0.000 0.511 154 R N 3.878 123.965 120.500 -0.687 0.000 2.401 154 R HA 0.417 4.758 4.340 0.002 0.000 0.299 154 R C -0.455 175.571 176.300 -0.456 0.000 1.064 154 R CA 0.735 56.578 56.100 -0.429 0.000 1.000 154 R CB -0.125 29.953 30.300 -0.369 0.000 0.973 154 R HN 0.997 nan 8.270 nan 0.000 0.438 155 G N 3.519 112.248 108.800 -0.118 0.000 2.369 155 G HA2 0.053 4.014 3.960 0.002 0.000 0.307 155 G HA3 0.053 4.014 3.960 0.002 0.000 0.307 155 G C -1.520 173.537 174.900 0.261 0.000 1.327 155 G CA -0.960 44.172 45.100 0.053 0.000 0.963 155 G HN 0.400 nan 8.290 nan 0.000 0.590 156 I N 0.929 121.615 120.570 0.192 0.000 2.342 156 I HA 0.390 4.561 4.170 0.002 0.000 0.291 156 I C 0.787 176.829 176.117 -0.124 0.000 1.010 156 I CA -0.708 60.599 61.300 0.012 0.000 1.308 156 I CB 0.962 38.931 38.000 -0.053 0.000 1.400 156 I HN 0.377 nan 8.210 nan 0.000 0.488 157 I N 5.477 125.736 120.570 -0.520 0.000 2.416 157 I HA 0.019 4.190 4.170 0.002 0.000 0.288 157 I C 1.199 176.884 176.117 -0.719 0.000 1.051 157 I CA 0.201 60.912 61.300 -0.980 0.000 1.375 157 I CB 0.810 37.913 38.000 -1.496 0.000 1.407 157 I HN 0.597 nan 8.210 nan 0.000 0.516 158 D N 4.586 124.720 120.400 -0.443 0.000 2.202 158 D HA -0.019 4.622 4.640 0.002 0.000 0.214 158 D C 0.086 176.393 176.300 0.012 0.000 0.967 158 D CA 0.744 54.646 54.000 -0.164 0.000 0.871 158 D CB 0.434 41.192 40.800 -0.070 0.000 1.020 158 D HN 0.769 nan 8.370 nan 0.000 0.474 159 N N -1.248 117.456 118.700 0.008 0.000 2.708 159 N HA 0.400 5.141 4.740 0.002 0.000 0.257 159 N C -1.375 174.316 175.510 0.303 0.000 1.373 159 N CA -0.842 52.414 53.050 0.344 0.000 0.843 159 N CB 2.119 40.682 38.487 0.127 0.000 1.503 159 N HN -0.071 nan 8.380 nan 0.000 0.504 160 V N -2.368 117.886 119.914 0.566 0.000 2.960 160 V HA 0.918 5.039 4.120 0.002 0.000 0.315 160 V C -1.204 175.137 176.094 0.411 0.000 1.087 160 V CA -0.790 61.703 62.300 0.322 0.000 0.982 160 V CB 1.032 32.984 31.823 0.215 0.000 1.039 160 V HN 1.006 nan 8.190 nan 0.000 0.437 161 Y N 1.409 121.820 120.300 0.186 0.000 2.624 161 Y HA 0.869 5.420 4.550 0.001 0.000 0.334 161 Y C -0.946 175.070 175.900 0.193 0.000 1.155 161 Y CA -1.049 57.139 58.100 0.148 0.000 1.046 161 Y CB 1.390 39.888 38.460 0.063 0.000 1.316 161 Y HN 1.041 nan 8.280 nan 0.000 0.457 162 V N 0.150 120.241 119.914 0.294 0.000 2.715 162 V HA 0.993 5.114 4.120 0.002 0.000 0.310 162 V C -0.464 175.795 176.094 0.276 0.000 1.054 162 V CA 0.073 62.511 62.300 0.230 0.000 0.928 162 V CB 1.299 33.203 31.823 0.135 0.000 1.007 162 V HN 1.340 nan 8.190 nan 0.000 0.437 163 T N 0.832 115.549 114.554 0.271 0.000 2.907 163 T HA 0.544 4.895 4.350 0.002 0.000 0.290 163 T C -0.402 174.381 174.700 0.139 0.000 1.066 163 T CA -0.866 61.358 62.100 0.207 0.000 1.012 163 T CB 1.518 70.534 68.868 0.246 0.000 1.184 163 T HN 0.722 nan 8.240 nan 0.000 0.522 164 N N 0.468 119.220 118.700 0.088 0.000 2.497 164 N HA 0.401 5.142 4.740 0.002 0.000 0.268 164 N C 1.345 176.886 175.510 0.050 0.000 1.171 164 N CA 0.119 53.198 53.050 0.048 0.000 0.948 164 N CB 1.280 39.768 38.487 0.002 0.000 1.069 164 N HN 0.846 nan 8.380 nan 0.000 0.460 165 A N 3.050 125.888 122.820 0.030 0.000 1.902 165 A HA -0.093 4.228 4.320 0.002 0.000 0.217 165 A C 1.750 179.341 177.584 0.012 0.000 1.181 165 A CA 1.224 53.273 52.037 0.021 0.000 0.623 165 A CB -0.354 18.645 19.000 -0.001 0.000 0.818 165 A HN 0.677 nan 8.150 nan 0.000 0.443 166 L N -0.974 120.245 121.223 -0.007 0.000 2.607 166 L HA 0.186 4.527 4.340 0.002 0.000 0.228 166 L C 0.175 177.030 176.870 -0.024 0.000 1.123 166 L CA 0.227 55.057 54.840 -0.017 0.000 0.890 166 L CB -0.670 41.371 42.059 -0.030 0.000 1.103 166 L HN 0.749 nan 8.230 nan 0.000 0.468 167 N N -3.804 114.884 118.700 -0.020 0.000 3.261 167 N HA 0.137 4.878 4.740 0.002 0.000 0.248 167 N C -0.297 175.207 175.510 -0.011 0.000 1.498 167 N CA -0.018 53.018 53.050 -0.024 0.000 0.884 167 N CB 0.387 38.843 38.487 -0.051 0.000 1.428 167 N HN -0.152 nan 8.380 nan 0.000 0.517 168 D N -1.570 118.821 120.400 -0.014 0.000 2.325 168 D HA 0.150 4.791 4.640 0.002 0.000 0.225 168 D C -0.567 175.722 176.300 -0.017 0.000 1.096 168 D CA 0.002 53.996 54.000 -0.009 0.000 0.844 168 D CB -0.539 40.254 40.800 -0.011 0.000 0.925 168 D HN 0.502 nan 8.370 nan 0.000 0.513 169 D N 0.396 120.779 120.400 -0.029 0.000 2.339 169 D HA 0.230 4.871 4.640 0.002 0.000 0.245 169 D C 0.470 176.758 176.300 -0.020 0.000 1.115 169 D CA 0.079 54.058 54.000 -0.035 0.000 0.917 169 D CB 1.214 41.976 40.800 -0.063 0.000 1.192 169 D HN 0.062 nan 8.370 nan 0.000 0.428 170 T N 3.037 117.582 114.554 -0.015 0.000 2.867 170 T HA 0.181 4.532 4.350 0.002 0.000 0.297 170 T C -2.094 172.613 174.700 0.011 0.000 0.989 170 T CA -0.782 61.318 62.100 -0.001 0.000 1.159 170 T CB 0.331 69.196 68.868 -0.005 0.000 0.928 170 T HN 0.139 nan 8.240 nan 0.000 0.538 171 P HA 0.258 nan 4.420 nan 0.000 0.267 171 P C -0.656 176.674 177.300 0.051 0.000 1.200 171 P CA -0.206 62.925 63.100 0.051 0.000 0.772 171 P CB 0.508 32.249 31.700 0.068 0.000 0.855 172 L N 1.294 122.562 121.223 0.075 0.000 2.381 172 L HA 0.640 4.981 4.340 0.002 0.000 0.268 172 L C 0.216 177.120 176.870 0.057 0.000 0.997 172 L CA -1.232 53.647 54.840 0.065 0.000 0.818 172 L CB 2.048 44.162 42.059 0.091 0.000 1.310 172 L HN 0.375 nan 8.230 nan 0.000 0.416 173 A N 0.930 123.766 122.820 0.026 0.000 2.386 173 A HA 0.258 4.579 4.320 0.002 0.000 0.248 173 A C 0.935 178.515 177.584 -0.007 0.000 1.082 173 A CA 0.158 52.200 52.037 0.009 0.000 0.789 173 A CB 0.498 19.491 19.000 -0.011 0.000 1.025 173 A HN 0.830 nan 8.150 nan 0.000 0.490 174 S N 1.292 116.980 115.700 -0.020 0.000 2.851 174 S HA 0.066 4.537 4.470 0.002 0.000 0.227 174 S C 1.229 175.766 174.600 -0.105 0.000 0.958 174 S CA 0.935 59.106 58.200 -0.048 0.000 0.990 174 S CB -0.823 62.371 63.200 -0.010 0.000 0.790 174 S HN 1.170 nan 8.310 nan 0.000 0.509 175 R N 1.792 122.235 120.500 -0.096 0.000 1.732 175 R HA -0.387 3.954 4.340 0.002 0.000 0.091 175 R C 1.881 178.096 176.300 -0.141 0.000 0.933 175 R CA 2.375 58.417 56.100 -0.096 0.000 1.938 175 R CB -2.108 28.153 30.300 -0.064 0.000 0.530 175 R HN 0.655 nan 8.270 nan 0.000 0.704 176 R N 0.823 121.198 120.500 -0.208 0.000 2.139 176 R HA -0.113 4.228 4.340 0.002 0.000 0.243 176 R C 1.880 177.914 176.300 -0.443 0.000 1.145 176 R CA 2.139 58.038 56.100 -0.335 0.000 0.976 176 R CB -0.695 29.318 30.300 -0.478 0.000 0.866 176 R HN 0.320 nan 8.270 nan 0.000 0.449 177 V N 1.696 121.373 119.914 -0.396 0.000 2.261 177 V HA -0.217 3.904 4.120 0.002 0.000 0.246 177 V C 2.727 178.752 176.094 -0.115 0.000 1.047 177 V CA 1.740 63.892 62.300 -0.246 0.000 1.015 177 V CB -0.306 31.439 31.823 -0.130 0.000 0.642 177 V HN 0.151 nan 8.190 nan 0.000 0.446 178 V N -0.010 119.849 119.914 -0.093 0.000 2.287 178 V HA -0.389 3.732 4.120 0.002 0.000 0.248 178 V C 2.463 178.530 176.094 -0.046 0.000 1.053 178 V CA 2.631 64.898 62.300 -0.054 0.000 1.027 178 V CB -0.762 31.034 31.823 -0.045 0.000 0.646 178 V HN 0.701 nan 8.190 nan 0.000 0.447 179 Q N -0.421 119.342 119.800 -0.061 0.000 2.124 179 Q HA -0.215 4.126 4.340 0.002 0.000 0.202 179 Q C 2.157 178.145 176.000 -0.021 0.000 0.977 179 Q CA 2.343 58.122 55.803 -0.040 0.000 0.850 179 Q CB -0.257 28.453 28.738 -0.046 0.000 0.901 179 Q HN 0.652 nan 8.270 nan 0.000 0.429 180 T N 1.268 115.803 114.554 -0.032 0.000 2.708 180 T HA -0.109 4.242 4.350 0.002 0.000 0.266 180 T C 1.790 176.511 174.700 0.035 0.000 1.037 180 T CA 1.469 63.585 62.100 0.027 0.000 1.146 180 T CB -0.198 68.719 68.868 0.083 0.000 0.865 180 T HN 0.294 nan 8.240 nan 0.000 0.435 181 I N 0.746 121.329 120.570 0.021 0.000 2.208 181 I HA -0.141 4.030 4.170 0.002 0.000 0.245 181 I C 2.191 178.322 176.117 0.022 0.000 1.097 181 I CA 1.278 62.594 61.300 0.027 0.000 1.363 181 I CB -0.376 37.634 38.000 0.016 0.000 1.051 181 I HN 0.200 nan 8.210 nan 0.000 0.413 182 L N -0.050 121.179 121.223 0.011 0.000 2.217 182 L HA -0.128 4.213 4.340 0.002 0.000 0.211 182 L C 1.915 178.794 176.870 0.015 0.000 1.107 182 L CA 1.168 56.014 54.840 0.010 0.000 0.783 182 L CB -0.348 41.712 42.059 0.001 0.000 0.919 182 L HN 0.260 nan 8.230 nan 0.000 0.442 183 E N -0.920 119.291 120.200 0.018 0.000 2.474 183 E HA 0.087 4.438 4.350 0.002 0.000 0.195 183 E C 0.440 177.056 176.600 0.027 0.000 1.039 183 E CA -0.263 56.150 56.400 0.021 0.000 0.881 183 E CB 0.529 30.241 29.700 0.021 0.000 0.970 183 E HN 0.242 nan 8.360 nan 0.000 0.486 184 S N 1.523 117.242 115.700 0.031 0.000 2.585 184 S HA 0.058 4.529 4.470 0.002 0.000 0.273 184 S C 0.167 174.785 174.600 0.030 0.000 1.339 184 S CA -0.384 57.836 58.200 0.034 0.000 1.028 184 S CB 0.764 63.988 63.200 0.041 0.000 0.906 184 S HN 0.112 nan 8.310 nan 0.000 0.528 188 V N 6.089 126.032 119.914 0.048 0.000 2.328 188 V HA 0.443 4.564 4.120 0.002 0.000 0.278 188 V C 0.241 176.374 176.094 0.066 0.000 1.021 188 V CA -0.530 61.792 62.300 0.037 0.000 0.838 188 V CB 1.703 33.523 31.823 -0.005 0.000 0.999 188 V HN 0.443 nan 8.190 nan 0.000 0.447 189 L N 5.477 126.771 121.223 0.118 0.000 2.281 189 L HA 0.740 5.081 4.340 0.002 0.000 0.285 189 L C 1.082 178.060 176.870 0.180 0.000 1.074 189 L CA 0.641 55.580 54.840 0.165 0.000 0.817 189 L CB 0.789 42.983 42.059 0.225 0.000 1.168 189 L HN 0.967 nan 8.230 nan 0.000 0.434 190 G N 4.502 113.368 108.800 0.111 0.000 2.681 190 G HA2 -0.177 3.784 3.960 0.002 0.000 0.220 190 G HA3 -0.177 3.784 3.960 0.002 0.000 0.220 190 G C -2.919 171.938 174.900 -0.072 0.000 1.353 190 G CA -0.861 44.270 45.100 0.051 0.000 0.872 190 G HN 0.480 nan 8.290 nan 0.000 0.557 191 P HA 0.580 nan 4.420 nan 0.000 0.276 191 P C 0.458 177.727 177.300 -0.052 0.000 1.252 191 P CA 0.962 63.948 63.100 -0.190 0.000 0.802 191 P CB 1.513 32.866 31.700 -0.578 0.000 1.035 192 G N -0.742 108.083 108.800 0.042 0.000 2.316 192 G HA2 0.228 4.189 3.960 0.002 0.000 0.296 192 G HA3 0.228 4.189 3.960 0.002 0.000 0.296 192 G C -1.214 173.760 174.900 0.124 0.000 1.399 192 G CA -0.551 44.594 45.100 0.075 0.000 0.833 192 G HN 0.464 nan 8.290 nan 0.000 0.565 193 S N -0.619 115.153 115.700 0.120 0.000 2.525 193 S HA 0.124 4.595 4.470 0.002 0.000 0.285 193 S C 1.704 176.367 174.600 0.105 0.000 1.283 193 S CA -0.081 58.205 58.200 0.143 0.000 1.072 193 S CB 0.581 63.864 63.200 0.138 0.000 0.867 193 S HN 1.071 nan 8.310 nan 0.000 0.492 194 L N 6.242 127.517 121.223 0.086 0.000 1.989 194 L HA 0.003 4.344 4.340 0.002 0.000 0.211 194 L C 1.589 178.307 176.870 -0.254 0.000 1.071 194 L CA 2.140 56.911 54.840 -0.115 0.000 0.749 194 L CB -0.749 41.147 42.059 -0.272 0.000 0.890 194 L HN 0.820 nan 8.230 nan 0.000 0.431 195 F N -0.919 119.026 119.950 -0.007 0.000 2.293 195 F HA -0.060 4.468 4.527 0.001 0.000 0.297 195 F C 2.370 178.147 175.800 -0.038 0.000 1.089 195 F CA 1.385 59.346 58.000 -0.066 0.000 1.377 195 F CB -0.957 37.987 39.000 -0.094 0.000 1.051 195 F HN 0.283 nan 8.300 nan 0.000 0.511 196 T N -5.739 108.906 114.554 0.151 0.000 3.001 196 T HA 0.180 4.531 4.350 0.002 0.000 0.251 196 T C 1.676 176.414 174.700 0.064 0.000 1.040 196 T CA 0.655 62.814 62.100 0.097 0.000 0.985 196 T CB 0.136 69.062 68.868 0.096 0.000 1.011 196 T HN 0.008 nan 8.240 nan 0.000 0.509 197 S N 0.525 116.259 115.700 0.057 0.000 2.620 197 S HA 0.435 4.906 4.470 0.002 0.000 0.234 197 S C 1.687 176.308 174.600 0.034 0.000 1.064 197 S CA -0.113 58.114 58.200 0.045 0.000 0.920 197 S CB 0.000 63.231 63.200 0.051 0.000 0.826 197 S HN 0.354 nan 8.310 nan 0.000 0.557 198 I N 1.579 122.163 120.570 0.024 0.000 2.270 198 I HA -0.008 4.163 4.170 0.002 0.000 0.239 198 I C 1.940 178.052 176.117 -0.008 0.000 1.080 198 I CA 0.835 62.146 61.300 0.019 0.000 1.383 198 I CB -0.376 37.641 38.000 0.027 0.000 1.097 198 I HN 0.161 nan 8.210 nan 0.000 0.420 199 L N 0.888 122.070 121.223 -0.069 0.000 2.079 199 L HA -0.159 4.182 4.340 0.002 0.000 0.210 199 L C -0.371 176.496 176.870 -0.005 0.000 1.081 199 L CA 1.682 56.465 54.840 -0.096 0.000 0.752 199 L CB -1.828 40.066 42.059 -0.275 0.000 0.896 199 L HN 0.177 nan 8.230 nan 0.000 0.433 200 P HA -0.137 nan 4.420 nan 0.000 0.218 200 P C 1.016 178.346 177.300 0.049 0.000 1.148 200 P CA 1.218 64.347 63.100 0.049 0.000 0.822 200 P CB -0.078 31.648 31.700 0.043 0.000 0.784 201 N N -0.190 118.532 118.700 0.037 0.000 2.216 201 N HA -0.082 4.659 4.740 0.002 0.000 0.183 201 N C 1.745 177.265 175.510 0.017 0.000 1.017 201 N CA 1.254 54.324 53.050 0.034 0.000 0.861 201 N CB -0.434 38.075 38.487 0.036 0.000 0.986 201 N HN 0.315 nan 8.380 nan 0.000 0.428 202 I N -0.847 119.727 120.570 0.007 0.000 3.419 202 I HA 0.023 4.194 4.170 0.002 0.000 0.286 202 I C 1.642 177.746 176.117 -0.022 0.000 1.268 202 I CA 0.306 61.583 61.300 -0.039 0.000 1.414 202 I CB -0.014 37.940 38.000 -0.076 0.000 1.074 202 I HN -0.179 nan 8.210 nan 0.000 0.457 203 V N -0.981 118.958 119.914 0.041 0.000 3.623 203 V HA 0.302 4.423 4.120 0.002 0.000 0.271 203 V C 1.100 177.228 176.094 0.056 0.000 1.248 203 V CA 0.022 62.368 62.300 0.076 0.000 1.156 203 V CB -1.303 30.616 31.823 0.161 0.000 0.870 203 V HN 0.295 nan 8.190 nan 0.000 0.453 207 I N 1.378 121.928 120.570 -0.034 0.000 2.286 207 I HA -0.092 4.079 4.170 0.002 0.000 0.245 207 I C 2.416 178.482 176.117 -0.086 0.000 1.104 207 I CA 1.655 62.929 61.300 -0.044 0.000 1.397 207 I CB -0.258 37.726 38.000 -0.027 0.000 1.072 207 I HN 0.191 nan 8.210 nan 0.000 0.417 208 G N 0.735 109.470 108.800 -0.108 0.000 2.440 208 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 208 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 208 G C 1.789 176.598 174.900 -0.151 0.000 1.154 208 G CA 0.649 45.639 45.100 -0.183 0.000 0.767 208 G HN 0.275 nan 8.290 nan 0.000 0.552 209 R N 0.536 120.981 120.500 -0.091 0.000 2.073 209 R HA 0.019 4.360 4.340 0.002 0.000 0.234 209 R C 2.868 179.136 176.300 -0.054 0.000 1.134 209 R CA 1.506 57.567 56.100 -0.065 0.000 0.952 209 R CB -0.427 29.847 30.300 -0.044 0.000 0.850 209 R HN 0.273 nan 8.270 nan 0.000 0.433 210 A N 1.156 123.947 122.820 -0.049 0.000 1.902 210 A HA -0.137 4.184 4.320 0.002 0.000 0.217 210 A C 2.220 179.789 177.584 -0.025 0.000 1.181 210 A CA 1.273 53.292 52.037 -0.030 0.000 0.623 210 A CB -0.544 18.441 19.000 -0.025 0.000 0.818 210 A HN 0.358 nan 8.150 nan 0.000 0.443 211 L N -0.797 120.394 121.223 -0.053 0.000 2.083 211 L HA -0.174 4.167 4.340 0.002 0.000 0.209 211 L C 2.516 179.387 176.870 0.002 0.000 1.083 211 L CA 1.021 55.843 54.840 -0.030 0.000 0.752 211 L CB -0.498 41.476 42.059 -0.142 0.000 0.899 211 L HN 0.370 nan 8.230 nan 0.000 0.433 212 L N -0.686 120.510 121.223 -0.045 0.000 2.141 212 L HA -0.174 4.167 4.340 0.002 0.000 0.209 212 L C 2.237 179.112 176.870 0.009 0.000 1.094 212 L CA 1.253 56.088 54.840 -0.009 0.000 0.763 212 L CB -0.270 41.766 42.059 -0.039 0.000 0.908 212 L HN 0.314 nan 8.230 nan 0.000 0.437 213 E N -1.568 118.632 120.200 -0.000 0.000 2.415 213 E HA -0.006 4.345 4.350 0.002 0.000 0.197 213 E C 1.054 177.662 176.600 0.012 0.000 1.007 213 E CA -0.052 56.350 56.400 0.004 0.000 0.890 213 E CB 0.340 30.037 29.700 -0.005 0.000 0.891 213 E HN 0.238 nan 8.360 nan 0.000 0.496 217 E N 1.193 121.418 120.200 0.041 0.000 2.290 217 E HA 0.503 4.854 4.350 0.002 0.000 0.277 217 E C -0.762 175.871 176.600 0.055 0.000 1.035 217 E CA 0.077 56.502 56.400 0.043 0.000 0.873 217 E CB 0.290 30.010 29.700 0.033 0.000 1.029 217 E HN 0.422 nan 8.360 nan 0.000 0.419 218 I N 4.045 124.656 120.570 0.068 0.000 2.304 218 I HA 0.416 4.587 4.170 0.002 0.000 0.291 218 I C -0.197 175.955 176.117 0.059 0.000 1.018 218 I CA -0.726 60.627 61.300 0.088 0.000 1.260 218 I CB 1.223 39.310 38.000 0.144 0.000 1.390 218 I HN 0.527 nan 8.210 nan 0.000 0.475 219 A N 6.784 129.640 122.820 0.060 0.000 2.318 219 A HA 0.552 4.873 4.320 0.002 0.000 0.317 219 A C -1.352 176.286 177.584 0.090 0.000 1.159 219 A CA -0.410 51.654 52.037 0.044 0.000 0.799 219 A CB 0.880 19.884 19.000 0.008 0.000 1.194 219 A HN 0.604 nan 8.150 nan 0.000 0.479 220 Y N 3.028 123.284 120.300 -0.073 0.000 2.331 220 Y HA 0.539 5.090 4.550 0.002 0.000 0.338 220 Y C -0.864 174.979 175.900 -0.095 0.000 0.992 220 Y CA -1.222 56.829 58.100 -0.082 0.000 1.121 220 Y CB 1.544 39.938 38.460 -0.112 0.000 1.184 220 Y HN 0.392 nan 8.280 nan 0.000 0.469 221 V N 7.315 126.963 119.914 -0.444 0.000 2.334 221 V HA 0.178 4.299 4.120 0.002 0.000 0.267 221 V C 0.382 175.978 176.094 -0.830 0.000 1.040 221 V CA -0.824 61.152 62.300 -0.541 0.000 0.866 221 V CB 0.356 31.961 31.823 -0.364 0.000 1.019 221 V HN 1.008 nan 8.190 nan 0.000 0.468 222 C N 5.462 124.254 119.300 -0.846 0.000 2.595 222 C HA 0.319 4.780 4.460 0.002 0.000 0.384 222 C C 1.046 175.926 174.990 -0.184 0.000 1.289 222 C CA -0.562 58.017 59.018 -0.732 0.000 2.372 222 C CB -0.171 27.240 27.740 -0.549 0.000 2.593 222 C HN 0.968 nan 8.230 nan 0.000 0.639 223 N N 2.989 121.619 118.700 -0.116 0.000 2.441 223 N HA 0.198 4.939 4.740 0.002 0.000 0.251 223 N C 0.240 175.719 175.510 -0.051 0.000 1.242 223 N CA -0.220 52.867 53.050 0.062 0.000 0.898 223 N CB 0.311 38.872 38.487 0.124 0.000 1.100 223 N HN 0.425 nan 8.380 nan 0.000 0.443 227 Q N 0.476 120.420 119.800 0.240 0.000 2.378 227 Q HA 0.547 4.888 4.340 0.002 0.000 0.276 227 Q C -0.113 175.980 176.000 0.155 0.000 1.083 227 Q CA -0.979 54.938 55.803 0.190 0.000 0.856 227 Q CB 1.718 30.584 28.738 0.213 0.000 1.383 227 Q HN 0.690 nan 8.270 nan 0.000 0.458 228 R N -0.257 120.320 120.500 0.129 0.000 2.583 228 R HA 0.201 4.542 4.340 0.002 0.000 0.274 228 R C 0.943 177.297 176.300 0.089 0.000 0.998 228 R CA 1.345 57.507 56.100 0.103 0.000 1.081 228 R CB -0.188 30.170 30.300 0.097 0.000 0.940 228 R HN 0.987 nan 8.270 nan 0.000 0.413 229 G N 1.628 110.462 108.800 0.057 0.000 2.179 229 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 229 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 229 G C -0.195 174.649 174.900 -0.092 0.000 0.977 229 G CA 0.138 45.240 45.100 0.002 0.000 0.641 229 G HN 0.606 nan 8.290 nan 0.000 0.533 230 E N 0.593 120.778 120.200 -0.024 0.000 2.227 230 E HA 0.562 4.913 4.350 0.002 0.000 0.268 230 E C 0.522 177.122 176.600 -0.000 0.000 0.907 230 E CA -0.240 56.110 56.400 -0.084 0.000 0.786 230 E CB 1.521 31.270 29.700 0.081 0.000 1.191 230 E HN 0.332 nan 8.360 nan 0.000 0.411 231 T N -1.679 112.867 114.554 -0.015 0.000 2.849 231 T HA 0.085 4.436 4.350 0.002 0.000 0.284 231 T C 1.086 175.852 174.700 0.109 0.000 1.004 231 T CA -0.532 61.603 62.100 0.058 0.000 1.021 231 T CB 1.421 70.333 68.868 0.073 0.000 1.013 231 T HN 0.651 nan 8.240 nan 0.000 0.527 232 E N -0.127 120.076 120.200 0.006 0.000 2.118 232 E HA -0.222 4.129 4.350 0.002 0.000 0.195 232 E C 0.758 177.260 176.600 -0.162 0.000 0.992 232 E CA 1.106 57.424 56.400 -0.138 0.000 0.804 232 E CB -0.053 29.420 29.700 -0.379 0.000 0.741 232 E HN 0.702 nan 8.360 nan 0.000 0.458 233 H N -0.927 118.253 119.070 0.184 0.000 2.550 233 H HA 0.057 4.613 4.556 0.002 0.000 0.304 233 H C -0.745 174.736 175.328 0.254 0.000 1.086 233 H CA -0.277 55.880 56.048 0.180 0.000 1.089 233 H CB -0.508 29.333 29.762 0.132 0.000 1.528 233 H HN 0.075 nan 8.280 nan 0.000 0.539 234 F N 3.943 124.002 119.950 0.181 0.000 2.464 234 F HA 0.116 4.644 4.527 0.001 0.000 0.353 234 F C 0.880 176.842 175.800 0.269 0.000 1.191 234 F CA -1.101 57.004 58.000 0.174 0.000 1.147 234 F CB -0.051 39.014 39.000 0.108 0.000 1.294 234 F HN -0.019 nan 8.300 nan 0.000 0.583 235 T N 1.090 115.698 114.554 0.089 0.000 2.788 235 T HA 0.132 4.483 4.350 0.002 0.000 0.287 235 T C 1.224 175.925 174.700 0.002 0.000 1.007 235 T CA -0.064 62.074 62.100 0.062 0.000 1.005 235 T CB 0.882 69.789 68.868 0.066 0.000 1.012 235 T HN 0.549 nan 8.240 nan 0.000 0.530 236 D N 0.616 121.001 120.400 -0.026 0.000 2.123 236 D HA -0.181 4.460 4.640 0.002 0.000 0.196 236 D C 2.160 178.446 176.300 -0.023 0.000 0.992 236 D CA 1.773 55.714 54.000 -0.098 0.000 0.833 236 D CB -1.056 39.724 40.800 -0.033 0.000 0.954 236 D HN 0.488 nan 8.370 nan 0.000 0.455 237 S N 0.099 115.789 115.700 -0.017 0.000 2.365 237 S HA -0.218 4.253 4.470 0.002 0.000 0.225 237 S C 1.488 176.065 174.600 -0.039 0.000 1.039 237 S CA 1.738 59.918 58.200 -0.033 0.000 1.033 237 S CB -0.553 62.625 63.200 -0.035 0.000 0.887 237 S HN 0.160 nan 8.310 nan 0.000 0.447 238 D N 0.092 120.468 120.400 -0.041 0.000 2.149 238 D HA -0.094 4.547 4.640 0.002 0.000 0.198 238 D C 1.753 177.964 176.300 -0.148 0.000 0.990 238 D CA 1.400 55.375 54.000 -0.042 0.000 0.839 238 D CB -0.710 40.084 40.800 -0.009 0.000 0.948 238 D HN 0.579 nan 8.370 nan 0.000 0.460 239 H N -0.016 118.747 119.070 -0.512 0.000 2.319 239 H HA -0.063 4.494 4.556 0.002 0.000 0.299 239 H C 2.308 177.490 175.328 -0.243 0.000 1.092 239 H CA 1.027 56.863 56.048 -0.354 0.000 1.302 239 H CB -0.531 29.116 29.762 -0.191 0.000 1.373 239 H HN -0.037 nan 8.280 nan 0.000 0.497 240 V N 0.594 120.442 119.914 -0.109 0.000 2.287 240 V HA -0.284 3.837 4.120 0.002 0.000 0.248 240 V C 2.357 178.207 176.094 -0.406 0.000 1.053 240 V CA 2.214 64.290 62.300 -0.373 0.000 1.027 240 V CB -0.476 31.146 31.823 -0.335 0.000 0.646 240 V HN 0.498 nan 8.190 nan 0.000 0.447 241 E N -0.073 120.023 120.200 -0.173 0.000 2.058 241 E HA -0.220 4.131 4.350 0.002 0.000 0.194 241 E C 2.176 178.822 176.600 0.077 0.000 0.997 241 E CA 1.887 58.269 56.400 -0.030 0.000 0.801 241 E CB -0.073 29.653 29.700 0.044 0.000 0.746 241 E HN 0.431 nan 8.360 nan 0.000 0.450 242 V N 1.119 121.099 119.914 0.110 0.000 2.343 242 V HA -0.278 3.843 4.120 0.002 0.000 0.247 242 V C 2.466 178.685 176.094 0.208 0.000 1.051 242 V CA 1.594 64.021 62.300 0.211 0.000 1.036 242 V CB -0.473 31.468 31.823 0.198 0.000 0.654 242 V HN 0.333 nan 8.190 nan 0.000 0.451 243 L N -0.848 120.384 121.223 0.014 0.000 2.012 243 L HA -0.248 4.093 4.340 0.002 0.000 0.210 243 L C 2.536 179.642 176.870 0.393 0.000 1.073 243 L CA 2.081 56.968 54.840 0.078 0.000 0.748 243 L CB -0.738 41.218 42.059 -0.171 0.000 0.891 243 L HN 0.440 nan 8.230 nan 0.000 0.431 244 H N -1.310 117.870 119.070 0.183 0.000 2.357 244 H HA -0.169 4.388 4.556 0.002 0.000 0.301 244 H C 2.441 177.883 175.328 0.190 0.000 1.082 244 H CA 1.003 57.191 56.048 0.233 0.000 1.342 244 H CB 0.159 29.978 29.762 0.095 0.000 1.389 244 H HN 0.209 nan 8.280 nan 0.000 0.511 245 R N 0.319 120.989 120.500 0.284 0.000 2.096 245 R HA -0.160 4.181 4.340 0.002 0.000 0.235 245 R C 1.776 178.139 176.300 0.105 0.000 1.127 245 R CA 1.579 57.773 56.100 0.157 0.000 0.968 245 R CB -0.039 30.332 30.300 0.119 0.000 0.861 245 R HN 0.419 nan 8.270 nan 0.000 0.440 246 H N -0.184 118.956 119.070 0.118 0.000 2.395 246 H HA -0.071 4.486 4.556 0.001 0.000 0.299 246 H C 1.782 177.138 175.328 0.046 0.000 1.070 246 H CA 1.615 57.714 56.048 0.086 0.000 1.356 246 H CB 0.018 29.830 29.762 0.084 0.000 1.401 246 H HN 0.149 nan 8.280 nan 0.000 0.524 247 L N -1.230 120.088 121.223 0.158 0.000 2.109 247 L HA 0.040 4.381 4.340 0.002 0.000 0.207 247 L C 1.642 178.502 176.870 -0.017 0.000 1.086 247 L CA 1.492 56.318 54.840 -0.024 0.000 0.760 247 L CB 0.048 41.936 42.059 -0.284 0.000 0.910 247 L HN 0.523 nan 8.230 nan 0.000 0.437 248 G N -0.853 107.972 108.800 0.041 0.000 2.255 248 G HA2 -0.154 3.807 3.960 0.002 0.000 0.196 248 G HA3 -0.154 3.807 3.960 0.002 0.000 0.196 248 G C 0.191 175.103 174.900 0.021 0.000 0.998 248 G CA -0.058 45.052 45.100 0.016 0.000 0.656 248 G HN 0.359 nan 8.290 nan 0.000 0.490 249 R N -0.106 120.415 120.500 0.034 0.000 2.710 249 R HA 0.481 4.822 4.340 0.002 0.000 0.270 249 R C -3.171 173.097 176.300 -0.052 0.000 1.021 249 R CA -1.975 54.125 56.100 0.001 0.000 0.889 249 R CB 1.755 32.045 30.300 -0.017 0.000 1.243 249 R HN -0.025 nan 8.270 nan 0.000 0.464 250 P HA -0.032 nan 4.420 nan 0.000 0.264 250 P C -0.422 176.682 177.300 -0.328 0.000 1.183 250 P CA 0.403 63.034 63.100 -0.781 0.000 0.763 250 P CB 0.175 31.614 31.700 -0.434 0.000 0.807 251 F N 0.518 120.137 119.950 -0.551 0.000 3.020 251 F HA 0.396 4.925 4.527 0.002 0.000 0.392 251 F C -0.128 175.688 175.800 0.028 0.000 1.018 251 F CA -0.356 57.562 58.000 -0.136 0.000 1.045 251 F CB -0.596 38.363 39.000 -0.068 0.000 1.261 251 F HN -0.050 nan 8.300 nan 0.000 0.549 252 I N 3.691 124.017 120.570 -0.408 0.000 2.471 252 I HA 0.116 4.287 4.170 0.002 0.000 0.286 252 I C 0.478 176.573 176.117 -0.036 0.000 1.079 252 I CA 0.155 61.316 61.300 -0.232 0.000 1.398 252 I CB 0.624 38.468 38.000 -0.260 0.000 1.403 252 I HN 0.151 nan 8.210 nan 0.000 0.530 253 D N 3.297 123.695 120.400 -0.004 0.000 2.262 253 D HA 0.052 4.693 4.640 0.002 0.000 0.212 253 D C 0.285 176.599 176.300 0.023 0.000 0.964 253 D CA 1.081 55.093 54.000 0.020 0.000 0.875 253 D CB 0.477 41.297 40.800 0.032 0.000 0.996 253 D HN 0.447 nan 8.370 nan 0.000 0.497 254 T N 0.443 115.012 114.554 0.025 0.000 2.971 254 T HA 0.418 4.769 4.350 0.002 0.000 0.304 254 T C -1.110 173.611 174.700 0.035 0.000 1.038 254 T CA -0.520 61.599 62.100 0.031 0.000 1.007 254 T CB 2.973 71.857 68.868 0.026 0.000 1.055 254 T HN -0.228 nan 8.240 nan 0.000 0.451 255 V N 4.816 124.754 119.914 0.041 0.000 2.540 255 V HA 0.726 4.847 4.120 0.002 0.000 0.302 255 V C -1.636 174.461 176.094 0.005 0.000 1.035 255 V CA -0.867 61.453 62.300 0.034 0.000 0.873 255 V CB 1.334 33.204 31.823 0.079 0.000 0.992 255 V HN 0.726 nan 8.190 nan 0.000 0.428 256 L N 7.507 128.672 121.223 -0.097 0.000 2.305 256 L HA 0.723 5.064 4.340 0.002 0.000 0.284 256 L C -0.315 176.501 176.870 -0.090 0.000 1.013 256 L CA -0.346 54.434 54.840 -0.100 0.000 0.819 256 L CB 1.852 43.682 42.059 -0.382 0.000 1.227 256 L HN 0.637 nan 8.230 nan 0.000 0.417 257 V N 0.255 120.245 119.914 0.126 0.000 2.656 257 V HA 0.636 4.757 4.120 0.002 0.000 0.307 257 V C -0.380 175.837 176.094 0.204 0.000 1.051 257 V CA -0.874 61.478 62.300 0.087 0.000 0.893 257 V CB 1.836 33.698 31.823 0.066 0.000 0.999 257 V HN 0.724 nan 8.190 nan 0.000 0.426 258 N N 3.108 121.888 118.700 0.133 0.000 2.497 258 N HA 0.435 5.176 4.740 0.002 0.000 0.271 258 N C 0.214 175.639 175.510 -0.142 0.000 1.142 258 N CA -0.061 53.013 53.050 0.039 0.000 0.965 258 N CB 1.209 39.696 38.487 -0.001 0.000 1.077 258 N HN 0.892 nan 8.380 nan 0.000 0.462 259 I N -0.716 119.718 120.570 -0.227 0.000 4.147 259 I HA 0.467 4.638 4.170 0.002 0.000 0.329 259 I C 0.390 176.391 176.117 -0.194 0.000 1.424 259 I CA -0.467 60.673 61.300 -0.266 0.000 1.127 259 I CB -0.566 37.186 38.000 -0.413 0.000 1.128 259 I HN 0.394 nan 8.210 nan 0.000 0.417 263 P HA 0.213 nan 4.420 nan 0.000 0.268 263 P C 0.666 177.916 177.300 -0.084 0.000 1.204 263 P CA -0.074 62.978 63.100 -0.079 0.000 0.768 263 P CB 0.892 32.563 31.700 -0.049 0.000 0.842 264 Q N 3.143 122.895 119.800 -0.081 0.000 2.112 264 Q HA -0.264 4.077 4.340 0.002 0.000 0.206 264 Q C 1.818 177.750 176.000 -0.113 0.000 0.987 264 Q CA 2.332 58.074 55.803 -0.102 0.000 0.858 264 Q CB -0.495 28.200 28.738 -0.071 0.000 0.905 264 Q HN 0.633 nan 8.270 nan 0.000 0.420 265 E N -1.109 119.049 120.200 -0.070 0.000 2.118 265 E HA -0.210 4.141 4.350 0.002 0.000 0.195 265 E C 0.517 177.063 176.600 -0.090 0.000 0.992 265 E CA 1.062 57.422 56.400 -0.066 0.000 0.804 265 E CB -0.717 28.965 29.700 -0.032 0.000 0.741 265 E HN 0.512 nan 8.360 nan 0.000 0.458 269 S N 1.290 116.894 115.700 -0.160 0.000 2.400 269 S HA 0.023 4.494 4.470 0.002 0.000 0.232 269 S C 1.091 175.603 174.600 -0.146 0.000 1.025 269 S CA 0.890 59.004 58.200 -0.144 0.000 0.993 269 S CB -0.231 62.871 63.200 -0.162 0.000 0.808 269 S HN 0.316 nan 8.310 nan 0.000 0.478 270 N N 0.800 119.386 118.700 -0.190 0.000 2.322 270 N HA 0.084 4.825 4.740 0.002 0.000 0.194 270 N C 0.700 176.279 175.510 0.115 0.000 1.126 270 N CA 0.569 53.578 53.050 -0.069 0.000 0.845 270 N CB 0.142 38.557 38.487 -0.118 0.000 0.976 270 N HN 0.403 nan 8.380 nan 0.000 0.475 271 R N 0.724 121.269 120.500 0.075 0.000 3.333 271 R HA -0.205 4.136 4.340 0.002 0.000 0.256 271 R C -0.332 176.083 176.300 0.192 0.000 1.010 271 R CA 0.674 56.828 56.100 0.089 0.000 0.680 271 R CB -3.300 27.023 30.300 0.039 0.000 1.102 271 R HN 0.110 nan 8.270 nan 0.000 0.440 272 F N 1.202 121.116 119.950 -0.061 0.000 2.553 272 F HA 0.246 4.774 4.527 0.002 0.000 0.356 272 F C 1.503 177.279 175.800 -0.041 0.000 1.142 272 F CA -0.177 57.800 58.000 -0.039 0.000 1.322 272 F CB 0.667 39.647 39.000 -0.035 0.000 1.126 272 F HN 0.532 nan 8.300 nan 0.000 0.599 273 D N 2.909 123.371 120.400 0.103 0.000 2.586 273 D HA -0.118 4.523 4.640 0.002 0.000 0.234 273 D C 1.029 177.348 176.300 0.032 0.000 1.132 273 D CA 0.175 54.219 54.000 0.073 0.000 0.860 273 D CB 0.551 41.410 40.800 0.098 0.000 1.159 273 D HN 0.832 nan 8.370 nan 0.000 0.490 274 E N 3.272 123.370 120.200 -0.170 0.000 2.516 274 E HA -0.191 4.160 4.350 0.002 0.000 0.199 274 E C 0.142 176.471 176.600 -0.452 0.000 1.069 274 E CA 0.764 56.952 56.400 -0.353 0.000 0.876 274 E CB -0.157 29.247 29.700 -0.492 0.000 0.843 274 E HN 0.588 nan 8.360 nan 0.000 0.530 275 Y N 0.493 120.832 120.300 0.064 0.000 2.481 275 Y HA 0.349 4.900 4.550 0.002 0.000 0.247 275 Y C 0.424 176.364 175.900 0.066 0.000 1.151 275 Y CA -0.433 57.697 58.100 0.051 0.000 1.238 275 Y CB 0.622 39.104 38.460 0.038 0.000 1.179 275 Y HN -0.062 nan 8.280 nan 0.000 0.524 276 L N 1.967 123.299 121.223 0.182 0.000 2.292 276 L HA 0.542 4.883 4.340 0.002 0.000 0.284 276 L C -0.038 176.926 176.870 0.157 0.000 1.065 276 L CA -0.952 53.991 54.840 0.172 0.000 0.806 276 L CB 1.039 43.192 42.059 0.158 0.000 1.175 276 L HN -0.094 nan 8.230 nan 0.000 0.431 277 V N 0.414 120.410 119.914 0.138 0.000 3.126 277 V HA 0.450 4.571 4.120 0.002 0.000 0.314 277 V C -0.351 175.807 176.094 0.106 0.000 1.138 277 V CA -1.065 61.297 62.300 0.104 0.000 1.034 277 V CB 1.704 33.565 31.823 0.064 0.000 1.075 277 V HN 0.851 nan 8.190 nan 0.000 0.442 278 Q N 0.994 120.838 119.800 0.074 0.000 2.330 278 Q HA 0.301 4.642 4.340 0.002 0.000 0.279 278 Q C -0.489 175.553 176.000 0.070 0.000 1.024 278 Q CA -0.234 55.602 55.803 0.054 0.000 0.900 278 Q CB 1.222 29.971 28.738 0.017 0.000 1.221 278 Q HN 0.775 nan 8.270 nan 0.000 0.396 279 V N 4.843 124.791 119.914 0.057 0.000 2.493 279 V HA -0.072 4.049 4.120 0.002 0.000 0.292 279 V C 0.535 176.674 176.094 0.076 0.000 1.016 279 V CA 0.487 62.828 62.300 0.069 0.000 1.097 279 V CB 0.509 32.319 31.823 -0.022 0.000 0.947 279 V HN 0.825 nan 8.190 nan 0.000 0.479 280 E N 3.680 123.952 120.200 0.122 0.000 2.383 280 E HA 0.080 4.431 4.350 0.002 0.000 0.264 280 E C -0.503 176.193 176.600 0.160 0.000 1.050 280 E CA -0.568 55.920 56.400 0.146 0.000 0.896 280 E CB 0.519 30.331 29.700 0.187 0.000 0.982 280 E HN 0.750 nan 8.360 nan 0.000 0.424 281 H N 2.590 121.688 119.070 0.048 0.000 2.488 281 H HA 0.249 4.806 4.556 0.002 0.000 0.322 281 H C -1.397 173.973 175.328 0.070 0.000 1.078 281 H CA -0.722 55.353 56.048 0.046 0.000 1.260 281 H CB 1.092 30.874 29.762 0.033 0.000 1.425 281 H HN 0.336 nan 8.280 nan 0.000 0.471 282 D N 4.753 124.986 120.400 -0.279 0.000 2.408 282 D HA 0.008 4.649 4.640 0.002 0.000 0.261 282 D C 0.162 176.290 176.300 -0.286 0.000 1.190 282 D CA -0.507 53.353 54.000 -0.232 0.000 0.910 282 D CB -0.160 40.594 40.800 -0.078 0.000 1.097 282 D HN 0.409 nan 8.370 nan 0.000 0.522 283 F N 3.397 123.034 119.950 -0.521 0.000 2.146 283 F HA -0.112 4.416 4.527 0.002 0.000 0.298 283 F C 1.708 177.429 175.800 -0.133 0.000 1.096 283 F CA 1.123 58.933 58.000 -0.316 0.000 1.275 283 F CB -0.168 38.724 39.000 -0.179 0.000 1.008 283 F HN 0.261 nan 8.300 nan 0.000 0.480 284 V N 0.347 120.167 119.914 -0.158 0.000 2.287 284 V HA -0.284 3.837 4.120 0.002 0.000 0.248 284 V C 2.728 178.706 176.094 -0.192 0.000 1.053 284 V CA 2.115 64.297 62.300 -0.198 0.000 1.027 284 V CB -1.626 30.155 31.823 -0.069 0.000 0.646 284 V HN 0.532 nan 8.190 nan 0.000 0.447 285 G N -0.788 107.933 108.800 -0.132 0.000 2.408 285 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 285 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 285 G C 1.585 176.419 174.900 -0.110 0.000 1.150 285 G CA 0.758 45.803 45.100 -0.093 0.000 0.776 285 G HN 0.458 nan 8.290 nan 0.000 0.542 286 L N 0.336 121.475 121.223 -0.140 0.000 2.017 286 L HA -0.028 4.313 4.340 0.002 0.000 0.208 286 L C 2.032 178.803 176.870 -0.164 0.000 1.073 286 L CA 0.043 54.812 54.840 -0.119 0.000 0.745 286 L CB -0.679 41.345 42.059 -0.058 0.000 0.894 286 L HN 0.195 nan 8.230 nan 0.000 0.432 290 V N 0.778 120.703 119.914 0.018 0.000 2.686 290 V HA 0.249 4.370 4.120 0.002 0.000 0.306 290 V C 0.667 176.762 176.094 0.001 0.000 1.065 290 V CA -0.211 62.102 62.300 0.023 0.000 0.894 290 V CB 1.902 33.731 31.823 0.011 0.000 1.004 290 V HN 0.117 nan 8.190 nan 0.000 0.424 291 S N 2.513 118.220 115.700 0.010 0.000 2.382 291 S HA -0.073 4.398 4.470 0.002 0.000 0.228 291 S C 1.017 175.627 174.600 0.017 0.000 1.027 291 S CA 1.275 59.480 58.200 0.009 0.000 0.991 291 S CB -0.080 63.129 63.200 0.014 0.000 0.823 291 S HN 0.676 nan 8.310 nan 0.000 0.469 292 R N 1.113 121.630 120.500 0.029 0.000 2.388 292 R HA 0.463 4.804 4.340 0.002 0.000 0.314 292 R C -1.945 174.394 176.300 0.064 0.000 0.959 292 R CA -0.148 55.981 56.100 0.048 0.000 0.851 292 R CB 1.048 31.376 30.300 0.046 0.000 1.168 292 R HN 0.010 nan 8.270 nan 0.000 0.472 293 V N 6.982 126.955 119.914 0.098 0.000 2.417 293 V HA 0.437 4.558 4.120 0.002 0.000 0.291 293 V C 0.049 176.260 176.094 0.194 0.000 1.024 293 V CA -0.601 61.788 62.300 0.148 0.000 0.861 293 V CB 1.729 33.653 31.823 0.168 0.000 0.985 293 V HN 0.678 nan 8.190 nan 0.000 0.436 294 I N 3.981 124.658 120.570 0.178 0.000 2.405 294 I HA 0.352 4.523 4.170 0.002 0.000 0.280 294 I C -0.007 176.248 176.117 0.230 0.000 1.027 294 I CA 0.029 61.445 61.300 0.192 0.000 1.161 294 I CB 1.478 39.599 38.000 0.203 0.000 1.300 294 I HN 0.492 nan 8.210 nan 0.000 0.463 295 S N 4.156 119.934 115.700 0.130 0.000 2.429 295 S HA 0.664 5.135 4.470 0.002 0.000 0.302 295 S C -0.242 174.253 174.600 -0.176 0.000 1.115 295 S CA -0.461 57.735 58.200 -0.007 0.000 1.095 295 S CB 1.570 64.721 63.200 -0.082 0.000 0.987 295 S HN 0.653 nan 8.310 nan 0.000 0.474 296 S N 1.870 117.336 115.700 -0.390 0.000 2.661 296 S HA 0.388 4.859 4.470 0.002 0.000 0.268 296 S C -1.484 172.637 174.600 -0.799 0.000 1.162 296 S CA -0.849 56.958 58.200 -0.655 0.000 0.817 296 S CB 0.826 63.513 63.200 -0.854 0.000 1.141 296 S HN 0.643 nan 8.310 nan 0.000 0.477 297 N N 1.461 119.782 118.700 -0.632 0.000 2.406 297 N HA 0.228 4.969 4.740 0.002 0.000 0.265 297 N C -1.089 174.099 175.510 -0.537 0.000 1.203 297 N CA 0.344 53.118 53.050 -0.460 0.000 0.945 297 N CB -0.546 37.778 38.487 -0.271 0.000 1.165 297 N HN 0.458 nan 8.380 nan 0.000 0.485 298 F N 3.011 122.917 119.950 -0.072 0.000 2.835 298 F HA 0.324 4.852 4.527 0.002 0.000 0.342 298 F C -0.177 175.589 175.800 -0.056 0.000 1.202 298 F CA -0.727 57.248 58.000 -0.041 0.000 1.240 298 F CB 0.130 39.117 39.000 -0.021 0.000 1.005 298 F HN 0.304 nan 8.300 nan 0.000 0.507 299 L N 1.282 122.531 121.223 0.043 0.000 2.317 299 L HA 0.640 4.981 4.340 0.002 0.000 0.281 299 L C -0.280 176.588 176.870 -0.004 0.000 1.024 299 L CA -0.644 54.182 54.840 -0.024 0.000 0.810 299 L CB 1.441 43.443 42.059 -0.094 0.000 1.240 299 L HN 0.224 nan 8.230 nan 0.000 0.427 300 R N 5.477 125.991 120.500 0.023 0.000 2.451 300 R HA 0.509 4.850 4.340 0.002 0.000 0.307 300 R C -1.824 174.503 176.300 0.046 0.000 0.965 300 R CA -0.564 55.574 56.100 0.063 0.000 0.865 300 R CB 0.869 31.256 30.300 0.145 0.000 1.174 300 R HN 0.786 nan 8.270 nan 0.000 0.455 301 L N 6.134 127.326 121.223 -0.052 0.000 2.353 301 L HA 0.359 4.700 4.340 0.002 0.000 0.269 301 L C -0.252 176.683 176.870 0.107 0.000 1.085 301 L CA -0.116 54.619 54.840 -0.175 0.000 0.938 301 L CB 0.399 42.106 42.059 -0.586 0.000 1.312 301 L HN 0.698 nan 8.230 nan 0.000 0.429 302 E N 2.243 122.630 120.200 0.312 0.000 2.412 302 E HA 0.339 4.690 4.350 0.002 0.000 0.279 302 E C -0.703 176.166 176.600 0.449 0.000 0.984 302 E CA -0.944 55.654 56.400 0.331 0.000 0.788 302 E CB 1.284 31.110 29.700 0.210 0.000 1.277 302 E HN 0.252 nan 8.360 nan 0.000 0.455 303 N N 0.388 119.272 118.700 0.307 0.000 2.754 303 N HA -0.195 4.546 4.740 0.002 0.000 0.248 303 N C 0.741 176.452 175.510 0.334 0.000 1.093 303 N CA 1.724 54.936 53.050 0.270 0.000 0.699 303 N CB -1.574 37.025 38.487 0.187 0.000 1.016 303 N HN 1.206 nan 8.380 nan 0.000 0.552 304 G N -2.622 106.343 108.800 0.276 0.000 2.168 304 G HA2 -0.129 3.832 3.960 0.002 0.000 0.263 304 G HA3 -0.129 3.832 3.960 0.002 0.000 0.263 304 G C 0.467 175.515 174.900 0.247 0.000 0.977 304 G CA 0.885 46.087 45.100 0.170 0.000 0.659 304 G HN 1.107 nan 8.290 nan 0.000 0.533 305 G N -1.650 107.348 108.800 0.331 0.000 2.866 305 G HA2 0.839 4.800 3.960 0.002 0.000 0.289 305 G HA3 0.839 4.800 3.960 0.002 0.000 0.289 305 G C -0.661 174.038 174.900 -0.335 0.000 1.396 305 G CA 0.039 45.009 45.100 -0.217 0.000 0.848 305 G HN 1.606 nan 8.290 nan 0.000 0.515 306 A N -0.004 122.407 122.820 -0.682 0.000 2.431 306 A HA 0.780 5.101 4.320 0.002 0.000 0.318 306 A C -1.229 176.010 177.584 -0.576 0.000 1.330 306 A CA -0.495 51.302 52.037 -0.401 0.000 0.804 306 A CB -0.118 18.862 19.000 -0.033 0.000 1.135 306 A HN 0.376 nan 8.150 nan 0.000 0.483 307 F N -0.329 119.626 119.950 0.009 0.000 2.613 307 F HA 0.528 5.056 4.527 0.002 0.000 0.342 307 F C 0.596 176.362 175.800 -0.057 0.000 1.066 307 F CA -0.867 57.136 58.000 0.005 0.000 1.002 307 F CB 0.854 39.895 39.000 0.067 0.000 1.319 307 F HN 0.530 nan 8.300 nan 0.000 0.495 308 H N -0.436 118.773 119.070 0.232 0.000 2.652 308 H HA 0.137 4.694 4.556 0.002 0.000 0.349 308 H C -0.474 174.925 175.328 0.118 0.000 1.099 308 H CA -0.115 56.007 56.048 0.123 0.000 1.417 308 H CB 0.446 30.238 29.762 0.050 0.000 1.457 308 H HN 0.311 nan 8.280 nan 0.000 0.568 309 D N 2.395 122.926 120.400 0.219 0.000 2.380 309 D HA 0.056 4.697 4.640 0.002 0.000 0.230 309 D C 1.227 177.609 176.300 0.138 0.000 1.154 309 D CA -0.122 53.974 54.000 0.160 0.000 0.859 309 D CB 0.987 41.872 40.800 0.143 0.000 1.045 309 D HN 0.827 nan 8.370 nan 0.000 0.495 310 G N 3.883 112.738 108.800 0.092 0.000 2.446 310 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 310 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 310 G C 1.152 176.074 174.900 0.037 0.000 1.168 310 G CA 0.494 45.620 45.100 0.043 0.000 0.771 310 G HN 0.504 nan 8.290 nan 0.000 0.551 311 D N 0.380 120.810 120.400 0.051 0.000 2.144 311 D HA -0.029 4.612 4.640 0.002 0.000 0.200 311 D C 2.683 179.027 176.300 0.074 0.000 0.978 311 D CA 0.418 54.447 54.000 0.049 0.000 0.833 311 D CB -0.143 40.683 40.800 0.043 0.000 0.961 311 D HN 0.290 nan 8.370 nan 0.000 0.470 312 L N 0.615 121.909 121.223 0.120 0.000 2.083 312 L HA -0.147 4.194 4.340 0.002 0.000 0.209 312 L C 2.393 179.415 176.870 0.254 0.000 1.083 312 L CA 0.467 55.428 54.840 0.202 0.000 0.752 312 L CB -0.166 42.043 42.059 0.251 0.000 0.899 312 L HN 0.035 nan 8.230 nan 0.000 0.433 313 I N -0.675 119.962 120.570 0.111 0.000 2.163 313 I HA -0.208 3.963 4.170 0.002 0.000 0.240 313 I C 2.516 178.586 176.117 -0.079 0.000 1.081 313 I CA 1.369 62.574 61.300 -0.158 0.000 1.353 313 I CB -0.866 36.994 38.000 -0.233 0.000 1.054 313 I HN 0.033 nan 8.210 nan 0.000 0.407 314 V N 1.045 120.942 119.914 -0.028 0.000 2.515 314 V HA -0.221 3.900 4.120 0.002 0.000 0.250 314 V C 2.140 178.239 176.094 0.008 0.000 1.058 314 V CA 1.508 63.796 62.300 -0.019 0.000 1.064 314 V CB -0.661 31.154 31.823 -0.013 0.000 0.675 314 V HN 0.326 nan 8.190 nan 0.000 0.461 315 D N -0.089 120.331 120.400 0.035 0.000 2.123 315 D HA -0.163 4.478 4.640 0.002 0.000 0.196 315 D C 2.244 178.575 176.300 0.051 0.000 0.992 315 D CA 1.106 55.133 54.000 0.045 0.000 0.833 315 D CB -0.128 40.707 40.800 0.058 0.000 0.954 315 D HN 0.418 nan 8.370 nan 0.000 0.455 316 E N 0.398 120.642 120.200 0.073 0.000 2.077 316 E HA -0.058 4.293 4.350 0.002 0.000 0.193 316 E C 1.438 178.056 176.600 0.029 0.000 0.989 316 E CA 0.173 56.617 56.400 0.073 0.000 0.800 316 E CB -0.161 29.610 29.700 0.118 0.000 0.746 316 E HN 0.338 nan 8.360 nan 0.000 0.452 320 I N -0.760 119.823 120.570 0.023 0.000 3.645 320 I HA 0.356 4.527 4.170 0.002 0.000 0.300 320 I C 0.858 176.987 176.117 0.020 0.000 1.260 320 I CA -0.217 61.096 61.300 0.023 0.000 1.365 320 I CB 0.342 38.357 38.000 0.026 0.000 1.077 320 I HN 0.003 nan 8.210 nan 0.000 0.439 321 I N 2.484 123.064 120.570 0.017 0.000 2.692 321 I HA 0.054 4.225 4.170 0.002 0.000 0.284 321 I C -0.398 175.729 176.117 0.016 0.000 1.159 321 I CA 0.509 61.819 61.300 0.016 0.000 1.423 321 I CB 0.558 38.566 38.000 0.013 0.000 1.380 321 I HN 0.375 nan 8.210 nan 0.000 0.580 322 Q N 5.300 125.110 119.800 0.017 0.000 2.305 322 Q HA 0.377 4.718 4.340 0.002 0.000 0.271 322 Q C -0.739 175.271 176.000 0.016 0.000 1.046 322 Q CA -0.807 55.006 55.803 0.016 0.000 0.798 322 Q CB 2.672 31.420 28.738 0.017 0.000 1.286 322 Q HN 0.472 nan 8.270 nan 0.000 0.435 323 V N 0.000 119.923 119.914 0.015 0.000 2.409 323 V HA 0.000 4.121 4.120 0.002 0.000 0.244 323 V CA 0.000 62.309 62.300 0.015 0.000 1.235 323 V CB 0.000 31.831 31.823 0.013 0.000 1.184 323 V HN 0.000 nan 8.190 nan 0.000 0.556