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 2vef_1_A DATA FIRST_RESID 7 DATA SEQUENCE HAKTVICGII NVTPXXXXXX XXXFALEQAL QQARKLIAEG ASMLDIGGES DATA SEQUENCE XXXXXSYVEI EEEIQRVVPV IKAIRKESDV LISIDTWKSQ VAEAALAAGA DATA SEQUENCE DLVNDITGLM GDEKMPHVVA EARAQVVIMF NPVMARPQHP SSLIFPHFGF DATA SEQUENCE XXAFTEXXLA DFETLPIEEL MEAFFERALA RAAEAGIAPE NILLDPGIGF DATA SEQUENCE GLTKKENLLL LRDLDKLHQK GYPIFLGVSR KRFVINILEE NGFEVNPETE DATA SEQUENCE LGFRNRDTAS AHVTSIAARQ GVEVVRVHDV ASHRMAVEIA SAIRLAD 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.336 175.328 0.013 0.000 0.993 7 H CA 0.000 56.050 56.048 0.004 0.000 1.023 7 H CB 0.000 29.765 29.762 0.004 0.000 1.292 8 A N 1.059 123.947 122.820 0.114 0.000 2.340 8 A HA 0.468 4.788 4.320 -0.000 0.000 0.268 8 A C 0.029 177.666 177.584 0.087 0.000 1.100 8 A CA -0.384 51.695 52.037 0.070 0.000 0.803 8 A CB 0.083 19.107 19.000 0.040 0.000 1.043 8 A HN 0.623 nan 8.150 nan 0.000 0.488 9 K N 1.149 121.585 120.400 0.060 0.000 2.336 9 K HA 0.153 4.473 4.320 -0.000 0.000 0.262 9 K C -0.462 176.171 176.600 0.054 0.000 0.992 9 K CA 0.085 56.404 56.287 0.054 0.000 0.927 9 K CB -0.106 32.418 32.500 0.039 0.000 0.956 9 K HN 0.451 nan 8.250 nan 0.000 0.495 10 T N 1.899 116.482 114.554 0.048 0.000 2.871 10 T HA 0.029 4.379 4.350 -0.000 0.000 0.296 10 T C 0.083 174.797 174.700 0.023 0.000 0.998 10 T CA -0.427 61.695 62.100 0.036 0.000 1.162 10 T CB 0.357 69.240 68.868 0.025 0.000 0.947 10 T HN 0.364 nan 8.240 nan 0.000 0.536 11 V N 5.597 125.522 119.914 0.018 0.000 2.555 11 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 11 V C 0.552 176.629 176.094 -0.027 0.000 1.044 11 V CA -0.262 62.043 62.300 0.009 0.000 1.026 11 V CB 0.581 32.421 31.823 0.029 0.000 0.981 11 V HN 0.694 nan 8.190 nan 0.000 0.480 12 I N 4.882 125.436 120.570 -0.026 0.000 2.312 12 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 12 I C 0.012 176.093 176.117 -0.060 0.000 1.008 12 I CA -0.044 61.219 61.300 -0.060 0.000 1.226 12 I CB 1.171 39.154 38.000 -0.028 0.000 1.371 12 I HN 0.591 nan 8.210 nan 0.000 0.468 13 C N 6.451 125.685 119.300 -0.110 0.000 2.239 13 C HA 0.696 5.156 4.460 -0.000 0.000 0.325 13 C C 0.918 175.848 174.990 -0.100 0.000 1.231 13 C CA -0.372 58.603 59.018 -0.071 0.000 1.652 13 C CB -0.760 26.946 27.740 -0.056 0.000 2.284 13 C HN 0.935 nan 8.230 nan 0.000 0.499 14 G N 6.073 114.840 108.800 -0.055 0.000 2.415 14 G HA2 0.506 4.466 3.960 -0.000 0.000 0.269 14 G HA3 0.506 4.466 3.960 -0.000 0.000 0.269 14 G C -0.372 174.493 174.900 -0.057 0.000 1.209 14 G CA -0.492 44.572 45.100 -0.061 0.000 0.835 14 G HN 0.873 nan 8.290 nan 0.000 0.534 15 I N 2.391 122.899 120.570 -0.104 0.000 2.371 15 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 15 I C -0.234 175.872 176.117 -0.018 0.000 1.028 15 I CA -0.282 60.961 61.300 -0.095 0.000 1.345 15 I CB 1.135 38.972 38.000 -0.271 0.000 1.407 15 I HN 0.086 nan 8.210 nan 0.000 0.501 16 I N 6.226 126.801 120.570 0.008 0.000 2.420 16 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 16 I C -0.596 175.546 176.117 0.041 0.000 1.019 16 I CA -0.545 60.772 61.300 0.027 0.000 1.130 16 I CB 0.990 39.001 38.000 0.018 0.000 1.262 16 I HN 0.511 nan 8.210 nan 0.000 0.454 17 N N 5.709 124.445 118.700 0.059 0.000 2.425 17 N HA 0.316 5.056 4.740 -0.000 0.000 0.268 17 N C -0.368 175.177 175.510 0.059 0.000 0.991 17 N CA -0.339 52.753 53.050 0.070 0.000 0.931 17 N CB 2.822 41.367 38.487 0.097 0.000 1.130 17 N HN 0.215 nan 8.380 nan 0.000 0.493 18 V N 2.282 122.227 119.914 0.051 0.000 2.368 18 V HA 0.161 4.281 4.120 -0.000 0.000 0.266 18 V C 0.646 176.776 176.094 0.059 0.000 1.045 18 V CA -0.733 61.593 62.300 0.044 0.000 0.899 18 V CB 0.168 32.009 31.823 0.031 0.000 1.006 18 V HN 0.631 nan 8.190 nan 0.000 0.470 19 T N 5.177 119.772 114.554 0.070 0.000 2.834 19 T HA 0.396 4.746 4.350 -0.000 0.000 0.298 19 T C -1.855 172.895 174.700 0.082 0.000 0.966 19 T CA -1.112 61.037 62.100 0.082 0.000 1.141 19 T CB 0.742 69.669 68.868 0.097 0.000 0.905 19 T HN 0.483 nan 8.240 nan 0.000 0.535 31 A N 1.249 124.109 122.820 0.067 0.000 1.933 31 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 31 A C 1.891 179.410 177.584 -0.109 0.000 1.175 31 A CA 1.880 53.904 52.037 -0.022 0.000 0.628 31 A CB -0.930 18.124 19.000 0.089 0.000 0.814 31 A HN 0.527 nan 8.150 nan 0.000 0.444 32 L N 0.031 121.213 121.223 -0.067 0.000 1.989 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 32 L C 2.234 179.032 176.870 -0.121 0.000 1.071 32 L CA 2.915 57.716 54.840 -0.064 0.000 0.749 32 L CB -0.805 41.237 42.059 -0.029 0.000 0.890 32 L HN 0.438 nan 8.230 nan 0.000 0.431 33 E N -0.594 119.496 120.200 -0.184 0.000 2.106 33 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 33 E C 2.255 178.696 176.600 -0.264 0.000 0.984 33 E CA 1.616 57.894 56.400 -0.204 0.000 0.806 33 E CB -0.331 29.253 29.700 -0.193 0.000 0.750 33 E HN 0.701 nan 8.360 nan 0.000 0.458 34 Q N -0.513 119.030 119.800 -0.428 0.000 2.084 34 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 34 Q C 2.041 177.949 176.000 -0.152 0.000 0.978 34 Q CA 1.626 57.229 55.803 -0.333 0.000 0.844 34 Q CB -0.275 28.207 28.738 -0.427 0.000 0.898 34 Q HN 0.332 nan 8.270 nan 0.000 0.426 35 A N 0.721 123.468 122.820 -0.121 0.000 1.902 35 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 35 A C 1.964 179.520 177.584 -0.047 0.000 1.181 35 A CA 1.326 53.330 52.037 -0.056 0.000 0.623 35 A CB -0.684 18.294 19.000 -0.037 0.000 0.818 35 A HN 0.480 nan 8.150 nan 0.000 0.443 36 L N -0.279 120.906 121.223 -0.063 0.000 2.056 36 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 36 L C 2.507 179.353 176.870 -0.041 0.000 1.078 36 L CA 2.502 57.315 54.840 -0.046 0.000 0.749 36 L CB -0.851 41.178 42.059 -0.050 0.000 0.901 36 L HN 0.604 nan 8.230 nan 0.000 0.433 37 Q N -1.029 118.736 119.800 -0.059 0.000 2.077 37 Q HA -0.331 4.009 4.340 -0.000 0.000 0.206 37 Q C 2.287 178.273 176.000 -0.024 0.000 0.989 37 Q CA 2.327 58.104 55.803 -0.043 0.000 0.853 37 Q CB -0.123 28.579 28.738 -0.059 0.000 0.907 37 Q HN 0.582 nan 8.270 nan 0.000 0.418 38 Q N -0.100 119.687 119.800 -0.022 0.000 2.079 38 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 38 Q C 1.776 177.778 176.000 0.004 0.000 0.974 38 Q CA 1.789 57.592 55.803 0.001 0.000 0.840 38 Q CB -0.455 28.290 28.738 0.010 0.000 0.898 38 Q HN 0.469 nan 8.270 nan 0.000 0.430 39 A N 0.671 123.489 122.820 -0.003 0.000 1.873 39 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 39 A C 2.100 179.685 177.584 0.001 0.000 1.193 39 A CA 1.917 53.953 52.037 -0.000 0.000 0.629 39 A CB -0.623 18.374 19.000 -0.004 0.000 0.826 39 A HN 0.455 nan 8.150 nan 0.000 0.447 40 R N -0.474 120.024 120.500 -0.003 0.000 2.083 40 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 40 R C 2.429 178.732 176.300 0.004 0.000 1.137 40 R CA 1.782 57.881 56.100 -0.001 0.000 0.951 40 R CB -0.364 29.933 30.300 -0.005 0.000 0.851 40 R HN 0.673 nan 8.270 nan 0.000 0.434 41 K N 1.198 121.602 120.400 0.006 0.000 2.009 41 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 41 K C 2.067 178.677 176.600 0.018 0.000 1.049 41 K CA 1.429 57.724 56.287 0.013 0.000 0.929 41 K CB -0.113 32.397 32.500 0.017 0.000 0.714 41 K HN 0.123 nan 8.250 nan 0.000 0.440 42 L N 0.784 122.018 121.223 0.019 0.000 2.056 42 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 42 L C 2.540 179.419 176.870 0.015 0.000 1.078 42 L CA 1.067 55.919 54.840 0.020 0.000 0.749 42 L CB -0.439 41.630 42.059 0.017 0.000 0.901 42 L HN 0.256 nan 8.230 nan 0.000 0.433 43 I N 0.299 120.875 120.570 0.011 0.000 2.163 43 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 43 I C 2.770 178.893 176.117 0.011 0.000 1.085 43 I CA 1.408 62.714 61.300 0.010 0.000 1.347 43 I CB -0.420 37.584 38.000 0.007 0.000 1.044 43 I HN 0.210 nan 8.210 nan 0.000 0.408 44 A N -0.037 122.790 122.820 0.011 0.000 2.015 44 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 44 A C 2.067 179.660 177.584 0.014 0.000 1.163 44 A CA 1.315 53.359 52.037 0.011 0.000 0.646 44 A CB -0.485 18.521 19.000 0.010 0.000 0.806 44 A HN 0.468 nan 8.150 nan 0.000 0.448 45 E N -1.457 118.754 120.200 0.018 0.000 2.502 45 E HA 0.237 4.587 4.350 -0.000 0.000 0.194 45 E C 0.921 177.534 176.600 0.022 0.000 1.062 45 E CA 0.281 56.695 56.400 0.023 0.000 0.867 45 E CB -0.063 29.656 29.700 0.032 0.000 0.888 45 E HN 0.728 nan 8.360 nan 0.000 0.510 46 G N 1.031 109.841 108.800 0.018 0.000 2.135 46 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.183 46 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.183 46 G C 0.213 175.122 174.900 0.015 0.000 1.004 46 G CA -0.170 44.940 45.100 0.017 0.000 0.677 46 G HN 0.391 nan 8.290 nan 0.000 0.512 47 A N 0.124 122.952 122.820 0.012 0.000 2.488 47 A HA 0.693 5.013 4.320 -0.000 0.000 0.249 47 A C 1.343 178.932 177.584 0.009 0.000 1.083 47 A CA 1.099 53.140 52.037 0.006 0.000 0.768 47 A CB 0.514 19.516 19.000 0.003 0.000 1.017 47 A HN 0.947 nan 8.150 nan 0.000 0.496 48 S N 1.227 116.933 115.700 0.010 0.000 2.556 48 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 48 S C 0.324 174.938 174.600 0.022 0.000 0.970 48 S CA 0.212 58.422 58.200 0.016 0.000 0.912 48 S CB -0.225 62.986 63.200 0.018 0.000 0.790 48 S HN 0.785 nan 8.310 nan 0.000 0.504 49 M N 1.183 120.796 119.600 0.023 0.000 2.470 49 M HA 0.468 4.948 4.480 -0.000 0.000 0.285 49 M C -2.421 173.896 176.300 0.029 0.000 1.213 49 M CA -0.643 54.679 55.300 0.037 0.000 0.901 49 M CB 1.625 34.267 32.600 0.069 0.000 1.718 49 M HN -0.012 nan 8.290 nan 0.000 0.469 50 L N 2.425 123.668 121.223 0.033 0.000 2.362 50 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 50 L C -1.225 175.670 176.870 0.043 0.000 0.998 50 L CA -0.746 54.110 54.840 0.027 0.000 0.820 50 L CB 1.907 43.975 42.059 0.017 0.000 1.270 50 L HN 0.619 nan 8.230 nan 0.000 0.415 51 D N 3.784 124.213 120.400 0.048 0.000 2.412 51 D HA 0.336 4.976 4.640 -0.000 0.000 0.224 51 D C -0.564 175.761 176.300 0.041 0.000 1.093 51 D CA -0.316 53.723 54.000 0.065 0.000 0.850 51 D CB 0.756 41.628 40.800 0.120 0.000 1.046 51 D HN 0.107 nan 8.370 nan 0.000 0.507 52 I N 3.366 123.956 120.570 0.033 0.000 2.315 52 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 52 I C 0.974 177.110 176.117 0.032 0.000 1.006 52 I CA -0.617 60.699 61.300 0.027 0.000 1.265 52 I CB 0.792 38.802 38.000 0.017 0.000 1.387 52 I HN 0.401 nan 8.210 nan 0.000 0.475 53 G N 3.267 112.092 108.800 0.042 0.000 2.590 53 G HA2 0.557 4.517 3.960 -0.000 0.000 0.310 53 G HA3 0.557 4.517 3.960 -0.000 0.000 0.310 53 G C 0.206 175.135 174.900 0.050 0.000 1.347 53 G CA -0.547 44.584 45.100 0.052 0.000 0.963 53 G HN 0.757 nan 8.290 nan 0.000 0.494 54 G N 0.673 109.496 108.800 0.039 0.000 3.596 54 G HA2 0.217 4.177 3.960 -0.000 0.000 0.274 54 G HA3 0.217 4.177 3.960 -0.000 0.000 0.274 54 G C 0.255 175.182 174.900 0.045 0.000 1.007 54 G CA -0.274 44.849 45.100 0.039 0.000 0.825 54 G HN 0.577 nan 8.290 nan 0.000 0.508 55 E N 1.430 121.668 120.200 0.063 0.000 2.376 55 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 55 E C 0.010 176.673 176.600 0.104 0.000 1.009 55 E CA 0.225 56.674 56.400 0.083 0.000 0.902 55 E CB 0.310 30.100 29.700 0.151 0.000 0.972 55 E HN 0.152 nan 8.360 nan 0.000 0.439 63 Y N 0.304 120.613 120.300 0.015 0.000 2.181 63 Y HA -0.117 4.433 4.550 0.000 0.000 0.288 63 Y C 2.699 178.608 175.900 0.015 0.000 1.146 63 Y CA 1.331 59.432 58.100 0.002 0.000 1.164 63 Y CB -0.255 38.198 38.460 -0.011 0.000 0.982 63 Y HN 0.522 nan 8.280 nan 0.000 0.515 64 V N 0.437 120.459 119.914 0.181 0.000 2.332 64 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 64 V C 1.929 178.077 176.094 0.090 0.000 1.055 64 V CA 2.142 64.509 62.300 0.110 0.000 1.038 64 V CB -0.437 31.435 31.823 0.083 0.000 0.651 64 V HN 0.453 nan 8.190 nan 0.000 0.450 65 E N -0.456 119.799 120.200 0.093 0.000 2.072 65 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 65 E C 2.144 178.781 176.600 0.062 0.000 0.985 65 E CA 1.406 57.853 56.400 0.077 0.000 0.801 65 E CB -0.173 29.581 29.700 0.091 0.000 0.750 65 E HN 0.569 nan 8.360 nan 0.000 0.452 66 I N 0.950 121.571 120.570 0.085 0.000 2.179 66 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 66 I C 2.544 178.689 176.117 0.046 0.000 1.088 66 I CA 1.090 62.429 61.300 0.065 0.000 1.357 66 I CB -0.098 37.973 38.000 0.119 0.000 1.051 66 I HN 0.062 nan 8.210 nan 0.000 0.409 67 E N 1.374 121.610 120.200 0.060 0.000 2.077 67 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 67 E C 1.950 178.567 176.600 0.028 0.000 0.989 67 E CA 1.611 58.032 56.400 0.036 0.000 0.800 67 E CB -0.094 29.626 29.700 0.034 0.000 0.746 67 E HN 0.437 nan 8.360 nan 0.000 0.452 68 E N 0.095 120.316 120.200 0.035 0.000 2.077 68 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 68 E C 2.071 178.686 176.600 0.025 0.000 0.989 68 E CA 1.187 57.606 56.400 0.032 0.000 0.800 68 E CB -0.130 29.593 29.700 0.038 0.000 0.746 68 E HN 0.406 nan 8.360 nan 0.000 0.452 69 E N 0.881 121.091 120.200 0.018 0.000 2.051 69 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 69 E C 2.098 178.699 176.600 0.002 0.000 0.991 69 E CA 0.906 57.308 56.400 0.004 0.000 0.799 69 E CB -0.037 29.648 29.700 -0.025 0.000 0.748 69 E HN 0.201 nan 8.360 nan 0.000 0.449 70 I N 1.042 121.614 120.570 0.002 0.000 2.151 70 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 70 I C 2.463 178.583 176.117 0.006 0.000 1.080 70 I CA 1.127 62.428 61.300 0.002 0.000 1.339 70 I CB -0.282 37.721 38.000 0.004 0.000 1.039 70 I HN 0.217 nan 8.210 nan 0.000 0.409 71 Q N 0.321 120.127 119.800 0.011 0.000 2.364 71 Q HA -0.106 4.234 4.340 -0.000 0.000 0.207 71 Q C 2.195 178.204 176.000 0.016 0.000 0.970 71 Q CA 1.079 56.890 55.803 0.014 0.000 0.888 71 Q CB -0.178 28.570 28.738 0.017 0.000 0.951 71 Q HN 0.549 nan 8.270 nan 0.000 0.469 72 R N -0.148 120.363 120.500 0.018 0.000 2.055 72 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 72 R C 2.423 178.732 176.300 0.014 0.000 1.135 72 R CA 1.519 57.632 56.100 0.021 0.000 0.959 72 R CB -0.247 30.069 30.300 0.027 0.000 0.854 72 R HN 0.250 nan 8.270 nan 0.000 0.431 73 V N -2.057 117.863 119.914 0.010 0.000 2.535 73 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 73 V C 2.139 178.235 176.094 0.004 0.000 1.045 73 V CA 0.986 63.291 62.300 0.007 0.000 1.058 73 V CB -0.526 31.300 31.823 0.004 0.000 0.689 73 V HN -0.022 nan 8.190 nan 0.000 0.461 74 V N 1.075 120.991 119.914 0.003 0.000 2.295 74 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 74 V C 0.526 176.620 176.094 0.001 0.000 1.049 74 V CA 2.923 65.224 62.300 0.001 0.000 1.024 74 V CB -1.726 30.098 31.823 0.001 0.000 0.648 74 V HN 0.479 nan 8.190 nan 0.000 0.447 75 P HA -0.140 nan 4.420 nan 0.000 0.216 75 P C 1.881 179.179 177.300 -0.003 0.000 1.153 75 P CA 1.463 64.564 63.100 0.000 0.000 0.858 75 P CB -0.073 31.628 31.700 0.003 0.000 0.789 76 V N -0.733 119.179 119.914 -0.003 0.000 2.307 76 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 76 V C 2.344 178.436 176.094 -0.004 0.000 1.045 76 V CA 1.560 63.856 62.300 -0.006 0.000 1.024 76 V CB -1.039 30.781 31.823 -0.005 0.000 0.651 76 V HN 0.043 nan 8.190 nan 0.000 0.449 77 I N -0.280 120.289 120.570 -0.001 0.000 2.163 77 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 77 I C 2.579 178.695 176.117 -0.001 0.000 1.085 77 I CA 1.710 63.010 61.300 -0.000 0.000 1.347 77 I CB -0.441 37.559 38.000 0.000 0.000 1.044 77 I HN 0.264 nan 8.210 nan 0.000 0.408 78 K N 0.826 121.225 120.400 -0.002 0.000 2.044 78 K HA -0.210 4.110 4.320 -0.000 0.000 0.210 78 K C 2.259 178.857 176.600 -0.003 0.000 1.049 78 K CA 1.708 57.993 56.287 -0.002 0.000 0.927 78 K CB -0.364 32.135 32.500 -0.002 0.000 0.713 78 K HN 0.351 nan 8.250 nan 0.000 0.443 79 A N 1.451 124.269 122.820 -0.004 0.000 1.877 79 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 79 A C 2.163 179.743 177.584 -0.006 0.000 1.186 79 A CA 1.313 53.346 52.037 -0.006 0.000 0.620 79 A CB -0.567 18.427 19.000 -0.011 0.000 0.822 79 A HN 0.176 nan 8.150 nan 0.000 0.443 80 I N -1.173 119.394 120.570 -0.005 0.000 2.179 80 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 80 I C 2.648 178.764 176.117 -0.001 0.000 1.088 80 I CA 1.581 62.879 61.300 -0.003 0.000 1.357 80 I CB -0.227 37.772 38.000 -0.001 0.000 1.051 80 I HN 0.230 nan 8.210 nan 0.000 0.409 81 R N 1.696 122.196 120.500 -0.001 0.000 2.127 81 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 81 R C 2.013 178.312 176.300 -0.001 0.000 1.134 81 R CA 1.572 57.672 56.100 -0.000 0.000 0.975 81 R CB -0.363 29.937 30.300 -0.000 0.000 0.865 81 R HN 0.259 nan 8.270 nan 0.000 0.447 82 K N 0.007 120.406 120.400 -0.001 0.000 2.152 82 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 82 K C 1.269 177.868 176.600 -0.001 0.000 1.048 82 K CA 1.819 58.105 56.287 -0.001 0.000 0.933 82 K CB 0.014 32.513 32.500 -0.002 0.000 0.721 82 K HN 0.567 nan 8.250 nan 0.000 0.447 83 E N -0.797 119.402 120.200 -0.001 0.000 2.562 83 E HA 0.113 4.463 4.350 -0.000 0.000 0.214 83 E C -0.196 176.405 176.600 0.000 0.000 0.979 83 E CA -0.294 56.105 56.400 -0.001 0.000 1.002 83 E CB 0.976 30.675 29.700 -0.002 0.000 1.048 83 E HN -0.105 nan 8.360 nan 0.000 0.488 84 S N -0.076 115.625 115.700 0.001 0.000 2.536 84 S HA 0.203 4.673 4.470 -0.000 0.000 0.271 84 S C -1.025 173.577 174.600 0.003 0.000 1.134 84 S CA -0.662 57.540 58.200 0.002 0.000 0.897 84 S CB 1.645 64.847 63.200 0.003 0.000 1.094 84 S HN 0.074 nan 8.310 nan 0.000 0.473 85 D N 1.894 122.296 120.400 0.004 0.000 2.328 85 D HA 0.104 4.744 4.640 -0.000 0.000 0.226 85 D C 0.769 177.073 176.300 0.007 0.000 1.066 85 D CA 0.239 54.242 54.000 0.004 0.000 0.861 85 D CB 0.290 41.092 40.800 0.004 0.000 0.912 85 D HN 0.307 nan 8.370 nan 0.000 0.521 86 V N 1.279 121.198 119.914 0.008 0.000 2.788 86 V HA -0.091 4.029 4.120 -0.000 0.000 0.307 86 V C 0.447 176.549 176.094 0.013 0.000 1.069 86 V CA -0.256 62.050 62.300 0.011 0.000 1.173 86 V CB 0.458 32.288 31.823 0.011 0.000 0.925 86 V HN 0.056 nan 8.190 nan 0.000 0.492 87 L N 7.081 128.314 121.223 0.018 0.000 2.499 87 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 87 L C -0.040 176.844 176.870 0.024 0.000 1.195 87 L CA 0.509 55.362 54.840 0.021 0.000 0.882 87 L CB 0.278 42.356 42.059 0.031 0.000 1.133 87 L HN 0.515 nan 8.230 nan 0.000 0.483 88 I N 2.619 123.200 120.570 0.018 0.000 2.389 88 I HA 0.197 4.367 4.170 -0.000 0.000 0.288 88 I C 0.011 176.137 176.117 0.014 0.000 0.999 88 I CA -0.096 61.214 61.300 0.017 0.000 1.129 88 I CB 1.947 39.953 38.000 0.010 0.000 1.288 88 I HN 0.503 nan 8.210 nan 0.000 0.444 89 S N 6.414 122.128 115.700 0.022 0.000 2.489 89 S HA 0.539 5.009 4.470 -0.000 0.000 0.291 89 S C -0.662 173.940 174.600 0.003 0.000 1.151 89 S CA -0.563 57.640 58.200 0.006 0.000 1.082 89 S CB 1.008 64.221 63.200 0.022 0.000 1.019 89 S HN 0.444 nan 8.310 nan 0.000 0.492 90 I N 4.307 124.869 120.570 -0.014 0.000 2.304 90 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 90 I C -0.456 175.653 176.117 -0.013 0.000 1.018 90 I CA -0.443 60.852 61.300 -0.009 0.000 1.260 90 I CB 1.027 39.020 38.000 -0.012 0.000 1.390 90 I HN 0.576 nan 8.210 nan 0.000 0.475 91 D N 6.015 126.419 120.400 0.007 0.000 2.453 91 D HA 0.273 4.913 4.640 -0.000 0.000 0.223 91 D C -0.786 175.527 176.300 0.022 0.000 1.183 91 D CA 0.284 54.298 54.000 0.022 0.000 0.933 91 D CB 0.139 40.974 40.800 0.058 0.000 1.038 91 D HN 0.597 nan 8.370 nan 0.000 0.513 92 T N 3.484 118.042 114.554 0.006 0.000 2.889 92 T HA 0.327 4.677 4.350 -0.000 0.000 0.315 92 T C 0.052 174.769 174.700 0.028 0.000 1.291 92 T CA -0.792 61.280 62.100 -0.046 0.000 1.028 92 T CB 0.511 69.313 68.868 -0.111 0.000 1.235 92 T HN 0.408 nan 8.240 nan 0.000 0.491 93 W N 2.826 124.123 121.300 -0.006 0.000 3.220 93 W HA 0.398 5.058 4.660 0.000 0.000 0.328 93 W C -0.324 176.192 176.519 -0.004 0.000 1.205 93 W CA -0.628 56.701 57.345 -0.027 0.000 1.773 93 W CB -0.193 29.232 29.460 -0.057 0.000 1.086 93 W HN 0.386 nan 8.180 nan 0.000 0.622 94 K N 2.117 122.316 120.400 -0.336 0.000 2.253 94 K HA 0.138 4.458 4.320 -0.000 0.000 0.277 94 K C 1.426 178.058 176.600 0.053 0.000 1.053 94 K CA 0.324 56.521 56.287 -0.151 0.000 0.892 94 K CB 1.880 34.181 32.500 -0.332 0.000 1.102 94 K HN -0.085 nan 8.250 nan 0.000 0.469 95 S N 2.829 118.637 115.700 0.181 0.000 2.374 95 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 95 S C 1.581 176.231 174.600 0.085 0.000 1.037 95 S CA 1.284 59.563 58.200 0.131 0.000 1.024 95 S CB -0.208 63.086 63.200 0.157 0.000 0.861 95 S HN 0.596 nan 8.310 nan 0.000 0.456 96 Q N 0.995 120.847 119.800 0.086 0.000 2.119 96 Q HA 0.095 4.435 4.340 -0.000 0.000 0.201 96 Q C 2.364 178.380 176.000 0.027 0.000 0.972 96 Q CA 1.376 57.212 55.803 0.055 0.000 0.847 96 Q CB -0.662 28.114 28.738 0.064 0.000 0.903 96 Q HN 0.528 nan 8.270 nan 0.000 0.433 97 V N 0.556 120.474 119.914 0.007 0.000 2.379 97 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 97 V C 2.154 178.242 176.094 -0.010 0.000 1.044 97 V CA 1.617 63.907 62.300 -0.017 0.000 1.036 97 V CB -1.070 30.716 31.823 -0.062 0.000 0.664 97 V HN 0.424 nan 8.190 nan 0.000 0.453 98 A N -0.140 122.677 122.820 -0.004 0.000 1.877 98 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 98 A C 2.272 179.859 177.584 0.005 0.000 1.186 98 A CA 2.094 54.131 52.037 -0.000 0.000 0.620 98 A CB -0.576 18.430 19.000 0.010 0.000 0.822 98 A HN 0.615 nan 8.150 nan 0.000 0.443 99 E N -0.210 120.000 120.200 0.016 0.000 2.085 99 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 99 E C 2.103 178.707 176.600 0.006 0.000 0.994 99 E CA 1.244 57.653 56.400 0.015 0.000 0.801 99 E CB -0.268 29.450 29.700 0.031 0.000 0.743 99 E HN 0.545 nan 8.360 nan 0.000 0.453 100 A N 0.887 123.711 122.820 0.005 0.000 1.898 100 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 100 A C 2.350 179.933 177.584 -0.002 0.000 1.181 100 A CA 1.660 53.698 52.037 0.001 0.000 0.620 100 A CB -0.655 18.346 19.000 0.001 0.000 0.819 100 A HN 0.413 nan 8.150 nan 0.000 0.442 101 A N -0.340 122.478 122.820 -0.003 0.000 1.929 101 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 101 A C 2.141 179.722 177.584 -0.005 0.000 1.176 101 A CA 1.289 53.323 52.037 -0.004 0.000 0.628 101 A CB -0.548 18.448 19.000 -0.006 0.000 0.816 101 A HN 0.445 nan 8.150 nan 0.000 0.444 102 L N -0.622 120.596 121.223 -0.007 0.000 2.046 102 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 102 L C 3.065 179.930 176.870 -0.008 0.000 1.077 102 L CA 1.094 55.929 54.840 -0.009 0.000 0.747 102 L CB -0.519 41.532 42.059 -0.013 0.000 0.896 102 L HN 0.419 nan 8.230 nan 0.000 0.432 103 A N -0.084 122.733 122.820 -0.006 0.000 1.972 103 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 103 A C 2.349 179.930 177.584 -0.005 0.000 1.169 103 A CA 1.703 53.737 52.037 -0.005 0.000 0.635 103 A CB -0.575 18.422 19.000 -0.004 0.000 0.810 103 A HN 0.410 nan 8.150 nan 0.000 0.446 104 A N -2.414 120.404 122.820 -0.004 0.000 2.218 104 A HA 0.437 4.757 4.320 -0.000 0.000 0.209 104 A C 1.630 179.212 177.584 -0.003 0.000 1.168 104 A CA 1.317 53.353 52.037 -0.003 0.000 0.804 104 A CB -0.438 18.561 19.000 -0.002 0.000 0.834 104 A HN 1.696 nan 8.150 nan 0.000 0.482 105 G N -2.375 106.423 108.800 -0.004 0.000 2.318 105 G HA2 0.229 4.189 3.960 -0.000 0.000 0.172 105 G HA3 0.229 4.189 3.960 -0.000 0.000 0.172 105 G C 0.425 175.324 174.900 -0.003 0.000 1.002 105 G CA -0.030 45.068 45.100 -0.003 0.000 0.697 105 G HN 1.333 nan 8.290 nan 0.000 0.483 106 A N 0.545 123.363 122.820 -0.004 0.000 2.483 106 A HA 0.531 4.851 4.320 -0.000 0.000 0.238 106 A C 1.040 178.620 177.584 -0.007 0.000 1.070 106 A CA 0.999 53.033 52.037 -0.004 0.000 0.770 106 A CB 0.295 19.292 19.000 -0.006 0.000 1.008 106 A HN 0.198 nan 8.150 nan 0.000 0.497 107 D N -0.033 120.363 120.400 -0.006 0.000 2.338 107 D HA 0.174 4.814 4.640 -0.000 0.000 0.208 107 D C 0.490 176.780 176.300 -0.016 0.000 0.997 107 D CA 0.990 54.985 54.000 -0.007 0.000 0.880 107 D CB 0.119 40.919 40.800 0.000 0.000 0.980 107 D HN 0.622 nan 8.370 nan 0.000 0.509 108 L N -2.213 118.997 121.223 -0.023 0.000 2.469 108 L HA 0.643 4.983 4.340 -0.000 0.000 0.256 108 L C -1.035 175.801 176.870 -0.057 0.000 1.006 108 L CA -1.145 53.669 54.840 -0.044 0.000 0.832 108 L CB 2.324 44.349 42.059 -0.057 0.000 1.421 108 L HN -0.433 nan 8.230 nan 0.000 0.410 109 V N 1.532 121.401 119.914 -0.074 0.000 2.398 109 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 109 V C -0.447 175.566 176.094 -0.135 0.000 1.026 109 V CA -0.283 61.973 62.300 -0.073 0.000 0.868 109 V CB 1.333 33.130 31.823 -0.044 0.000 0.982 109 V HN 0.797 nan 8.190 nan 0.000 0.443 110 N N 3.342 121.958 118.700 -0.141 0.000 2.527 110 N HA 0.186 4.926 4.740 -0.000 0.000 0.236 110 N C -1.035 174.411 175.510 -0.107 0.000 0.999 110 N CA -0.330 52.590 53.050 -0.217 0.000 0.935 110 N CB 0.942 39.291 38.487 -0.230 0.000 1.132 110 N HN 0.667 nan 8.380 nan 0.000 0.511 111 D N 3.615 123.955 120.400 -0.100 0.000 2.454 111 D HA 0.117 4.757 4.640 -0.000 0.000 0.225 111 D C 1.535 177.797 176.300 -0.064 0.000 1.081 111 D CA -0.623 53.368 54.000 -0.015 0.000 0.864 111 D CB 0.486 41.300 40.800 0.023 0.000 1.040 111 D HN 0.637 nan 8.370 nan 0.000 0.517 112 I N 1.263 121.782 120.570 -0.086 0.000 2.850 112 I HA -0.075 4.095 4.170 -0.000 0.000 0.266 112 I C 1.339 177.231 176.117 -0.375 0.000 1.257 112 I CA 1.157 62.268 61.300 -0.316 0.000 1.465 112 I CB -0.392 37.361 38.000 -0.410 0.000 1.091 112 I HN 0.286 nan 8.210 nan 0.000 0.467 113 T N -2.273 112.185 114.554 -0.160 0.000 3.069 113 T HA 0.381 4.731 4.350 -0.000 0.000 0.252 113 T C 1.464 176.249 174.700 0.143 0.000 1.053 113 T CA 0.203 62.248 62.100 -0.092 0.000 0.964 113 T CB -0.178 68.615 68.868 -0.125 0.000 1.005 113 T HN 0.686 nan 8.240 nan 0.000 0.532 114 G N 2.222 111.095 108.800 0.122 0.000 2.366 114 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.299 114 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.299 114 G C 0.637 175.626 174.900 0.149 0.000 1.020 114 G CA 0.294 45.531 45.100 0.228 0.000 1.026 114 G HN 1.002 nan 8.290 nan 0.000 0.512 115 L N -3.610 117.661 121.223 0.080 0.000 5.081 115 L HA -0.269 4.071 4.340 -0.000 0.000 0.423 115 L C 2.144 179.012 176.870 -0.004 0.000 1.019 115 L CA 1.638 56.504 54.840 0.043 0.000 1.223 115 L CB -1.511 40.561 42.059 0.021 0.000 1.940 115 L HN 0.476 nan 8.230 nan 0.000 0.675 116 M N -0.856 118.719 119.600 -0.041 0.000 2.510 116 M HA 0.155 4.635 4.480 -0.000 0.000 0.256 116 M C 2.104 178.342 176.300 -0.103 0.000 1.132 116 M CA 1.605 56.812 55.300 -0.155 0.000 1.105 116 M CB -0.714 31.702 32.600 -0.307 0.000 1.375 116 M HN 0.326 nan 8.290 nan 0.000 0.477 117 G N -0.302 108.481 108.800 -0.028 0.000 2.494 117 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 117 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 117 G C -0.039 174.969 174.900 0.181 0.000 1.140 117 G CA 0.253 45.319 45.100 -0.057 0.000 0.801 117 G HN 0.381 nan 8.290 nan 0.000 0.536 118 D N -0.769 119.791 120.400 0.266 0.000 2.736 118 D HA 0.213 4.853 4.640 -0.000 0.000 0.243 118 D C 0.875 177.305 176.300 0.216 0.000 1.304 118 D CA -0.513 53.722 54.000 0.391 0.000 0.934 118 D CB 1.481 42.608 40.800 0.546 0.000 1.382 118 D HN 0.103 nan 8.370 nan 0.000 0.571 119 E N 1.698 121.996 120.200 0.163 0.000 2.267 119 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 119 E C 0.943 177.596 176.600 0.088 0.000 0.998 119 E CA 0.938 57.389 56.400 0.086 0.000 0.830 119 E CB 0.423 30.156 29.700 0.054 0.000 0.751 119 E HN 0.413 nan 8.360 nan 0.000 0.491 120 K N -0.136 120.334 120.400 0.116 0.000 2.365 120 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 120 K C 1.921 178.611 176.600 0.149 0.000 1.042 120 K CA 0.225 56.578 56.287 0.110 0.000 0.987 120 K CB 0.025 32.580 32.500 0.090 0.000 0.779 120 K HN 0.014 nan 8.250 nan 0.000 0.484 121 M N 2.083 121.772 119.600 0.149 0.000 2.082 121 M HA -0.109 4.371 4.480 -0.000 0.000 0.258 121 M C -1.382 174.975 176.300 0.096 0.000 1.069 121 M CA 1.736 57.112 55.300 0.127 0.000 1.102 121 M CB -0.813 31.866 32.600 0.132 0.000 1.336 121 M HN -0.118 nan 8.290 nan 0.000 0.404 122 P HA -0.206 nan 4.420 nan 0.000 0.215 122 P C 1.337 178.683 177.300 0.077 0.000 1.157 122 P CA 1.932 65.071 63.100 0.065 0.000 0.874 122 P CB -0.390 31.346 31.700 0.060 0.000 0.790 123 H N -0.681 118.401 119.070 0.021 0.000 2.352 123 H HA -0.102 4.454 4.556 0.000 0.000 0.299 123 H C 1.621 176.959 175.328 0.016 0.000 1.097 123 H CA 1.542 57.600 56.048 0.017 0.000 1.311 123 H CB -0.740 29.032 29.762 0.018 0.000 1.377 123 H HN -0.172 nan 8.280 nan 0.000 0.504 124 V N -0.297 119.637 119.914 0.033 0.000 2.358 124 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 124 V C 2.546 178.598 176.094 -0.071 0.000 1.047 124 V CA 1.465 63.751 62.300 -0.024 0.000 1.035 124 V CB -0.435 31.427 31.823 0.065 0.000 0.658 124 V HN 0.363 nan 8.190 nan 0.000 0.452 125 V N 0.278 120.171 119.914 -0.034 0.000 2.261 125 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 125 V C 2.722 178.778 176.094 -0.062 0.000 1.047 125 V CA 2.075 64.353 62.300 -0.037 0.000 1.015 125 V CB -1.173 30.639 31.823 -0.018 0.000 0.642 125 V HN 0.556 nan 8.190 nan 0.000 0.446 126 A N -0.461 122.314 122.820 -0.076 0.000 1.883 126 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 126 A C 2.262 179.773 177.584 -0.121 0.000 1.186 126 A CA 2.266 54.253 52.037 -0.083 0.000 0.624 126 A CB -0.612 18.346 19.000 -0.069 0.000 0.822 126 A HN 0.622 nan 8.150 nan 0.000 0.444 127 E N -0.497 119.572 120.200 -0.218 0.000 2.110 127 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 127 E C 1.889 178.422 176.600 -0.113 0.000 0.988 127 E CA 0.900 57.175 56.400 -0.209 0.000 0.804 127 E CB -0.209 29.286 29.700 -0.341 0.000 0.745 127 E HN 0.568 nan 8.360 nan 0.000 0.458 128 A N 0.422 123.186 122.820 -0.094 0.000 2.206 128 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 128 A C 0.692 178.250 177.584 -0.042 0.000 1.158 128 A CA 0.513 52.516 52.037 -0.056 0.000 0.761 128 A CB -0.258 18.715 19.000 -0.044 0.000 0.801 128 A HN 0.297 nan 8.150 nan 0.000 0.473 129 R N -2.191 118.282 120.500 -0.045 0.000 3.627 129 R HA -0.213 4.127 4.340 -0.000 0.000 0.281 129 R C 0.386 176.671 176.300 -0.024 0.000 1.140 129 R CA 0.301 56.383 56.100 -0.030 0.000 0.761 129 R CB -2.494 27.792 30.300 -0.023 0.000 1.181 129 R HN 0.688 nan 8.270 nan 0.000 0.472 130 A N 0.642 123.444 122.820 -0.029 0.000 2.271 130 A HA 0.433 4.753 4.320 -0.000 0.000 0.288 130 A C 0.415 177.984 177.584 -0.024 0.000 1.094 130 A CA -0.428 51.594 52.037 -0.025 0.000 0.828 130 A CB 0.600 19.583 19.000 -0.029 0.000 1.091 130 A HN 0.293 nan 8.150 nan 0.000 0.493 131 Q N -0.872 118.913 119.800 -0.026 0.000 2.260 131 Q HA 0.534 4.874 4.340 -0.000 0.000 0.238 131 Q C -0.986 174.981 176.000 -0.056 0.000 0.948 131 Q CA -0.399 55.386 55.803 -0.031 0.000 0.895 131 Q CB 1.802 30.525 28.738 -0.024 0.000 1.218 131 Q HN 0.520 nan 8.270 nan 0.000 0.470 132 V N 1.664 121.535 119.914 -0.071 0.000 2.686 132 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 132 V C -1.175 174.825 176.094 -0.157 0.000 1.065 132 V CA -0.712 61.526 62.300 -0.103 0.000 0.894 132 V CB 2.142 33.923 31.823 -0.070 0.000 1.004 132 V HN 0.532 nan 8.190 nan 0.000 0.424 133 V N 8.107 127.875 119.914 -0.244 0.000 2.408 133 V HA 0.421 4.541 4.120 -0.000 0.000 0.267 133 V C 0.280 176.261 176.094 -0.189 0.000 1.047 133 V CA -0.175 61.933 62.300 -0.321 0.000 0.937 133 V CB 1.132 32.534 31.823 -0.701 0.000 0.999 133 V HN 0.673 nan 8.190 nan 0.000 0.472 134 I N 5.992 126.485 120.570 -0.129 0.000 2.287 134 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 134 I C 0.242 176.425 176.117 0.110 0.000 1.069 134 I CA 0.087 61.387 61.300 -0.001 0.000 1.237 134 I CB 0.770 38.761 38.000 -0.015 0.000 1.418 134 I HN 0.567 nan 8.210 nan 0.000 0.481 135 M N 6.213 125.847 119.600 0.056 0.000 2.185 135 M HA 0.258 4.738 4.480 -0.000 0.000 0.357 135 M C -0.451 175.820 176.300 -0.049 0.000 1.260 135 M CA -0.641 54.656 55.300 -0.005 0.000 1.124 135 M CB 0.981 33.428 32.600 -0.256 0.000 1.600 135 M HN 0.416 nan 8.290 nan 0.000 0.467 136 F N 6.071 125.808 119.950 -0.355 0.000 2.541 136 F HA 0.139 4.666 4.527 -0.000 0.000 0.378 136 F C -0.282 174.898 175.800 -1.033 0.000 1.068 136 F CA -0.107 57.251 58.000 -1.070 0.000 1.199 136 F CB -0.032 38.376 39.000 -0.988 0.000 1.091 136 F HN 0.523 nan 8.300 nan 0.000 0.555 137 N N 8.755 126.469 118.700 -1.643 0.000 2.707 137 N HA 0.307 5.047 4.740 -0.000 0.000 0.235 137 N C -2.298 172.559 175.510 -1.089 0.000 1.028 137 N CA -1.992 50.380 53.050 -1.130 0.000 0.906 137 N CB 1.499 39.600 38.487 -0.643 0.000 1.131 137 N HN 0.270 nan 8.380 nan 0.000 0.509 138 P HA -0.043 nan 4.420 nan 0.000 0.223 138 P C 1.484 178.508 177.300 -0.459 0.000 1.151 138 P CA 0.396 62.949 63.100 -0.913 0.000 0.787 138 P CB 0.668 31.841 31.700 -0.878 0.000 0.788 139 V N -0.591 119.083 119.914 -0.400 0.000 2.295 139 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 139 V C 2.380 178.454 176.094 -0.033 0.000 1.049 139 V CA 1.982 64.177 62.300 -0.176 0.000 1.024 139 V CB -1.112 30.681 31.823 -0.049 0.000 0.648 139 V HN 0.107 nan 8.190 nan 0.000 0.447 140 M N -0.172 119.429 119.600 0.001 0.000 2.175 140 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 140 M C 2.343 178.790 176.300 0.244 0.000 1.063 140 M CA 1.899 57.284 55.300 0.142 0.000 1.119 140 M CB -0.548 32.202 32.600 0.250 0.000 1.377 140 M HN 0.376 nan 8.290 nan 0.000 0.415 141 A N 0.745 123.644 122.820 0.132 0.000 1.930 141 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 141 A C 1.186 178.830 177.584 0.099 0.000 1.175 141 A CA 1.149 53.227 52.037 0.068 0.000 0.627 141 A CB -0.171 18.759 19.000 -0.117 0.000 0.815 141 A HN 0.464 nan 8.150 nan 0.000 0.443 142 R N -0.884 119.627 120.500 0.018 0.000 2.585 142 R HA 0.250 4.590 4.340 -0.000 0.000 0.278 142 R C -2.492 173.853 176.300 0.075 0.000 1.663 142 R CA -1.591 54.543 56.100 0.056 0.000 1.592 142 R CB 1.004 31.312 30.300 0.013 0.000 1.200 142 R HN 0.204 nan 8.270 nan 0.000 0.611 143 P HA -0.118 nan 4.420 nan 0.000 0.217 143 P C 0.780 178.138 177.300 0.097 0.000 1.151 143 P CA 1.065 64.217 63.100 0.087 0.000 0.828 143 P CB 0.445 32.201 31.700 0.093 0.000 0.788 144 Q N -2.047 117.810 119.800 0.095 0.000 2.451 144 Q HA -0.028 4.312 4.340 -0.000 0.000 0.206 144 Q C 0.937 176.989 176.000 0.087 0.000 0.947 144 Q CA 0.171 56.020 55.803 0.078 0.000 0.937 144 Q CB -0.870 27.901 28.738 0.055 0.000 1.025 144 Q HN 0.434 nan 8.270 nan 0.000 0.511 145 H N 0.749 119.834 119.070 0.025 0.000 3.001 145 H HA -0.042 4.513 4.556 -0.000 0.000 0.334 145 H C -1.728 173.617 175.328 0.029 0.000 1.034 145 H CA -1.053 55.005 56.048 0.017 0.000 1.420 145 H CB 1.136 30.896 29.762 -0.003 0.000 1.405 145 H HN -0.052 nan 8.280 nan 0.000 0.593 146 P HA -0.160 nan 4.420 nan 0.000 0.216 146 P C 1.405 178.755 177.300 0.083 0.000 1.154 146 P CA 1.742 64.778 63.100 -0.107 0.000 0.865 146 P CB 0.203 31.765 31.700 -0.230 0.000 0.789 147 S N -1.428 114.434 115.700 0.271 0.000 2.453 147 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 147 S C 1.851 176.640 174.600 0.316 0.000 1.005 147 S CA 1.119 59.498 58.200 0.299 0.000 0.949 147 S CB -0.574 62.803 63.200 0.295 0.000 0.774 147 S HN 0.177 nan 8.310 nan 0.000 0.510 148 S N 1.298 117.164 115.700 0.277 0.000 2.486 148 S HA 0.256 4.726 4.470 -0.000 0.000 0.220 148 S C 1.636 176.426 174.600 0.317 0.000 1.011 148 S CA -0.015 58.322 58.200 0.227 0.000 0.921 148 S CB -0.150 63.096 63.200 0.076 0.000 0.785 148 S HN 0.368 nan 8.310 nan 0.000 0.517 149 L N 0.723 122.076 121.223 0.216 0.000 2.089 149 L HA -0.149 4.191 4.340 -0.000 0.000 0.213 149 L C 2.070 179.016 176.870 0.127 0.000 1.079 149 L CA 1.165 56.090 54.840 0.141 0.000 0.758 149 L CB -0.405 41.705 42.059 0.086 0.000 0.891 149 L HN 0.315 nan 8.230 nan 0.000 0.433 150 I N -1.426 119.223 120.570 0.132 0.000 3.428 150 I HA 0.007 4.177 4.170 -0.000 0.000 0.286 150 I C 0.608 176.661 176.117 -0.107 0.000 1.287 150 I CA 0.295 61.585 61.300 -0.018 0.000 1.396 150 I CB -0.061 37.872 38.000 -0.112 0.000 1.062 150 I HN -0.182 nan 8.210 nan 0.000 0.471 151 F N 2.544 122.495 119.950 0.001 0.000 2.370 151 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 151 F C -1.329 174.392 175.800 -0.132 0.000 1.116 151 F CA -1.831 56.162 58.000 -0.012 0.000 1.123 151 F CB -0.315 38.746 39.000 0.103 0.000 1.238 151 F HN -0.050 nan 8.300 nan 0.000 0.536 152 P HA 0.003 nan 4.420 nan 0.000 0.277 152 P C -0.976 175.986 177.300 -0.564 0.000 1.276 152 P CA -0.254 62.672 63.100 -0.289 0.000 0.788 152 P CB 0.504 32.029 31.700 -0.290 0.000 1.114 153 H N 0.429 119.219 119.070 -0.467 0.000 2.723 153 H HA 0.238 4.793 4.556 -0.000 0.000 0.294 153 H C -0.713 174.251 175.328 -0.607 0.000 1.079 153 H CA -0.253 55.535 56.048 -0.434 0.000 1.411 153 H CB -0.460 29.185 29.762 -0.194 0.000 1.439 153 H HN 0.161 nan 8.280 nan 0.000 0.474 154 F N 2.818 122.486 119.950 -0.469 0.000 2.404 154 F HA 0.410 4.937 4.527 -0.000 0.000 0.345 154 F C 1.210 176.417 175.800 -0.988 0.000 1.110 154 F CA 0.460 57.993 58.000 -0.779 0.000 1.130 154 F CB 1.564 40.174 39.000 -0.651 0.000 1.129 154 F HN 0.822 nan 8.300 nan 0.000 0.500 155 G N 1.761 109.654 108.800 -1.513 0.000 2.650 155 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.686 155 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.686 155 G C -1.217 173.464 174.900 -0.365 0.000 1.205 155 G CA -1.392 43.087 45.100 -1.035 0.000 0.781 155 G HN 0.358 nan 8.290 nan 0.000 0.648 160 F N 1.214 121.162 119.950 -0.004 0.000 2.546 160 F HA 0.690 5.217 4.527 -0.001 0.000 0.320 160 F C 1.119 176.875 175.800 -0.074 0.000 1.076 160 F CA -0.017 57.953 58.000 -0.051 0.000 0.928 160 F CB 1.782 40.753 39.000 -0.049 0.000 1.189 160 F HN 0.599 nan 8.300 nan 0.000 0.465 161 T N 0.084 114.693 114.554 0.092 0.000 2.667 161 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 161 T C 0.570 175.254 174.700 -0.026 0.000 1.022 161 T CA 0.073 62.180 62.100 0.011 0.000 0.995 161 T CB 0.068 68.927 68.868 -0.015 0.000 1.026 161 T HN 0.806 nan 8.240 nan 0.000 0.527 166 A N 0.625 123.374 122.820 -0.119 0.000 1.873 166 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 166 A C 1.646 179.216 177.584 -0.022 0.000 1.193 166 A CA 2.777 54.785 52.037 -0.048 0.000 0.629 166 A CB -0.697 18.276 19.000 -0.046 0.000 0.826 166 A HN 0.574 nan 8.150 nan 0.000 0.447 167 D N -1.566 118.799 120.400 -0.058 0.000 2.097 167 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 167 D C 1.659 178.052 176.300 0.155 0.000 0.989 167 D CA 1.281 55.294 54.000 0.022 0.000 0.827 167 D CB -0.279 40.522 40.800 0.002 0.000 0.966 167 D HN 0.294 nan 8.370 nan 0.000 0.456 168 F N 1.385 121.294 119.950 -0.069 0.000 2.120 168 F HA -0.083 4.445 4.527 0.001 0.000 0.300 168 F C 2.425 178.197 175.800 -0.048 0.000 1.095 168 F CA 1.150 59.097 58.000 -0.088 0.000 1.249 168 F CB -1.255 37.650 39.000 -0.160 0.000 0.995 168 F HN 0.198 nan 8.300 nan 0.000 0.480 169 E N -0.603 119.701 120.200 0.174 0.000 2.147 169 E HA -0.269 4.081 4.350 -0.000 0.000 0.199 169 E C 2.151 178.808 176.600 0.096 0.000 1.005 169 E CA 1.894 58.364 56.400 0.117 0.000 0.810 169 E CB -0.163 29.585 29.700 0.081 0.000 0.736 169 E HN 0.311 nan 8.360 nan 0.000 0.460 170 T N -0.228 114.373 114.554 0.079 0.000 3.009 170 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 170 T C 0.833 175.558 174.700 0.042 0.000 1.063 170 T CA -0.154 61.979 62.100 0.055 0.000 1.139 170 T CB 0.014 68.907 68.868 0.042 0.000 0.890 170 T HN 0.010 nan 8.240 nan 0.000 0.471 171 L N 2.886 124.134 121.223 0.042 0.000 2.490 171 L HA 0.221 4.561 4.340 -0.000 0.000 0.274 171 L C -2.053 174.803 176.870 -0.024 0.000 1.201 171 L CA -1.755 53.088 54.840 0.005 0.000 0.869 171 L CB 0.286 42.337 42.059 -0.012 0.000 1.123 171 L HN 0.120 nan 8.230 nan 0.000 0.484 172 P HA -0.077 nan 4.420 nan 0.000 0.264 172 P C 0.748 178.001 177.300 -0.079 0.000 1.183 172 P CA -0.105 62.970 63.100 -0.042 0.000 0.763 172 P CB 0.549 32.227 31.700 -0.038 0.000 0.807 173 I N 3.536 124.059 120.570 -0.077 0.000 2.236 173 I HA -0.283 3.887 4.170 -0.000 0.000 0.249 173 I C 1.734 177.743 176.117 -0.179 0.000 1.102 173 I CA 1.802 63.041 61.300 -0.101 0.000 1.365 173 I CB -0.528 37.431 38.000 -0.067 0.000 1.051 173 I HN 0.451 nan 8.210 nan 0.000 0.420 174 E N -0.306 119.806 120.200 -0.148 0.000 2.072 174 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 174 E C 2.075 178.549 176.600 -0.210 0.000 0.982 174 E CA 1.220 57.515 56.400 -0.175 0.000 0.803 174 E CB -0.198 29.442 29.700 -0.101 0.000 0.755 174 E HN 0.603 nan 8.360 nan 0.000 0.453 175 E N 0.685 120.788 120.200 -0.160 0.000 2.118 175 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 175 E C 2.103 178.557 176.600 -0.243 0.000 0.992 175 E CA 0.707 57.016 56.400 -0.151 0.000 0.804 175 E CB -0.038 29.608 29.700 -0.090 0.000 0.741 175 E HN 0.085 nan 8.360 nan 0.000 0.458 176 L N 0.695 121.732 121.223 -0.310 0.000 2.056 176 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 176 L C 2.265 178.678 176.870 -0.762 0.000 1.078 176 L CA 1.578 56.139 54.840 -0.465 0.000 0.749 176 L CB -0.352 41.508 42.059 -0.330 0.000 0.901 176 L HN 0.146 nan 8.230 nan 0.000 0.433 177 M N -0.781 118.185 119.600 -1.057 0.000 2.080 177 M HA -0.248 4.232 4.480 -0.000 0.000 0.260 177 M C 2.177 177.940 176.300 -0.896 0.000 1.068 177 M CA 2.222 56.485 55.300 -1.729 0.000 1.109 177 M CB -0.197 31.569 32.600 -1.389 0.000 1.342 177 M HN 0.374 nan 8.290 nan 0.000 0.405 178 E N 0.555 120.497 120.200 -0.431 0.000 2.070 178 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 178 E C 1.741 178.279 176.600 -0.103 0.000 1.004 178 E CA 2.245 58.561 56.400 -0.139 0.000 0.805 178 E CB -0.428 29.225 29.700 -0.078 0.000 0.744 178 E HN 0.586 nan 8.360 nan 0.000 0.451 179 A N -0.174 122.533 122.820 -0.188 0.000 1.902 179 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 179 A C 2.295 179.840 177.584 -0.065 0.000 1.181 179 A CA 1.515 53.486 52.037 -0.110 0.000 0.623 179 A CB -1.090 17.803 19.000 -0.179 0.000 0.818 179 A HN 0.483 nan 8.150 nan 0.000 0.443 180 F N -0.686 119.032 119.950 -0.386 0.000 2.102 180 F HA -0.165 4.363 4.527 0.000 0.000 0.298 180 F C 1.923 177.720 175.800 -0.006 0.000 1.105 180 F CA 1.774 59.656 58.000 -0.197 0.000 1.239 180 F CB -0.176 38.639 39.000 -0.308 0.000 0.991 180 F HN 0.224 nan 8.300 nan 0.000 0.474 181 F N 1.126 121.190 119.950 0.190 0.000 2.186 181 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 181 F C 2.365 178.168 175.800 0.004 0.000 1.090 181 F CA 1.211 59.266 58.000 0.092 0.000 1.307 181 F CB -1.245 37.753 39.000 -0.003 0.000 1.019 181 F HN 0.080 nan 8.300 nan 0.000 0.489 182 E N -0.324 119.986 120.200 0.183 0.000 2.097 182 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 182 E C 2.421 179.066 176.600 0.075 0.000 1.000 182 E CA 1.006 57.470 56.400 0.106 0.000 0.804 182 E CB -0.050 29.701 29.700 0.085 0.000 0.740 182 E HN 0.213 nan 8.360 nan 0.000 0.454 183 R N 0.075 120.610 120.500 0.059 0.000 2.062 183 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 183 R C 2.272 178.548 176.300 -0.039 0.000 1.128 183 R CA 1.082 57.192 56.100 0.017 0.000 0.960 183 R CB -0.765 29.565 30.300 0.051 0.000 0.855 183 R HN 0.139 nan 8.270 nan 0.000 0.432 184 A N 1.280 124.060 122.820 -0.066 0.000 1.908 184 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 184 A C 2.364 179.947 177.584 -0.001 0.000 1.181 184 A CA 1.260 53.276 52.037 -0.034 0.000 0.627 184 A CB -0.606 18.451 19.000 0.095 0.000 0.818 184 A HN 0.197 nan 8.150 nan 0.000 0.445 185 L N -0.979 120.252 121.223 0.014 0.000 2.156 185 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 185 L C 3.044 179.921 176.870 0.012 0.000 1.095 185 L CA 0.772 55.604 54.840 -0.013 0.000 0.770 185 L CB -0.484 41.562 42.059 -0.021 0.000 0.914 185 L HN 0.425 nan 8.230 nan 0.000 0.439 186 A N 0.171 123.003 122.820 0.019 0.000 1.908 186 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 186 A C 2.423 180.012 177.584 0.009 0.000 1.181 186 A CA 1.475 53.523 52.037 0.019 0.000 0.627 186 A CB -0.441 18.571 19.000 0.020 0.000 0.818 186 A HN 0.304 nan 8.150 nan 0.000 0.445 187 R N -0.760 119.739 120.500 -0.003 0.000 2.075 187 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 187 R C 2.520 178.825 176.300 0.008 0.000 1.126 187 R CA 1.203 57.301 56.100 -0.004 0.000 0.963 187 R CB -0.479 29.808 30.300 -0.021 0.000 0.858 187 R HN 0.527 nan 8.270 nan 0.000 0.435 188 A N 1.239 124.061 122.820 0.004 0.000 1.902 188 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 188 A C 2.367 179.961 177.584 0.017 0.000 1.181 188 A CA 1.700 53.740 52.037 0.007 0.000 0.623 188 A CB -0.545 18.449 19.000 -0.011 0.000 0.818 188 A HN 0.395 nan 8.150 nan 0.000 0.443 189 A N 0.585 123.417 122.820 0.021 0.000 1.877 189 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 189 A C 2.032 179.631 177.584 0.025 0.000 1.186 189 A CA 1.762 53.815 52.037 0.027 0.000 0.620 189 A CB -0.622 18.398 19.000 0.032 0.000 0.822 189 A HN 0.780 nan 8.150 nan 0.000 0.443 190 E N -0.113 120.101 120.200 0.024 0.000 2.274 190 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 190 E C 1.661 178.281 176.600 0.033 0.000 0.996 190 E CA 0.870 57.285 56.400 0.025 0.000 0.840 190 E CB -0.241 29.471 29.700 0.020 0.000 0.772 190 E HN 0.458 nan 8.360 nan 0.000 0.491 191 A N 1.104 123.946 122.820 0.037 0.000 2.169 191 A HA 0.278 4.598 4.320 -0.000 0.000 0.212 191 A C 1.860 179.465 177.584 0.034 0.000 1.153 191 A CA 0.714 52.782 52.037 0.051 0.000 0.756 191 A CB -0.471 18.562 19.000 0.056 0.000 0.813 191 A HN 0.554 nan 8.150 nan 0.000 0.471 192 G N -0.496 108.319 108.800 0.025 0.000 2.182 192 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 192 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 192 G C 0.001 174.907 174.900 0.009 0.000 1.042 192 G CA 0.178 45.288 45.100 0.017 0.000 0.775 192 G HN 0.471 nan 8.290 nan 0.000 0.501 193 I N 1.245 121.822 120.570 0.011 0.000 2.471 193 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 193 I C 1.296 177.424 176.117 0.019 0.000 1.079 193 I CA 0.012 61.316 61.300 0.007 0.000 1.398 193 I CB 1.082 39.084 38.000 0.003 0.000 1.403 193 I HN 0.398 nan 8.210 nan 0.000 0.530 194 A N 8.919 131.749 122.820 0.017 0.000 2.520 194 A HA 0.231 4.551 4.320 -0.000 0.000 0.245 194 A C -1.485 176.130 177.584 0.051 0.000 1.072 194 A CA -1.008 51.045 52.037 0.026 0.000 0.761 194 A CB -0.149 18.861 19.000 0.016 0.000 1.004 194 A HN 0.566 nan 8.150 nan 0.000 0.499 195 P HA -0.172 nan 4.420 nan 0.000 0.216 195 P C 0.683 178.063 177.300 0.134 0.000 1.150 195 P CA 1.517 64.699 63.100 0.136 0.000 0.843 195 P CB 0.164 31.912 31.700 0.080 0.000 0.787 196 E N -1.232 119.005 120.200 0.061 0.000 2.409 196 E HA -0.080 4.270 4.350 -0.000 0.000 0.198 196 E C 1.168 177.803 176.600 0.058 0.000 1.024 196 E CA 0.571 57.000 56.400 0.048 0.000 0.861 196 E CB -0.854 28.857 29.700 0.018 0.000 0.788 196 E HN 0.259 nan 8.360 nan 0.000 0.521 197 N N 0.025 118.758 118.700 0.054 0.000 2.322 197 N HA 0.120 4.860 4.740 -0.000 0.000 0.194 197 N C -0.384 175.142 175.510 0.026 0.000 1.126 197 N CA 0.213 53.283 53.050 0.032 0.000 0.845 197 N CB 0.510 39.005 38.487 0.013 0.000 0.976 197 N HN 0.193 nan 8.380 nan 0.000 0.475 198 I N 1.142 121.752 120.570 0.067 0.000 2.377 198 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 198 I C -0.641 175.491 176.117 0.024 0.000 0.987 198 I CA -0.766 60.538 61.300 0.007 0.000 1.185 198 I CB 1.401 39.372 38.000 -0.048 0.000 1.341 198 I HN -0.302 nan 8.210 nan 0.000 0.455 199 L N 6.707 127.888 121.223 -0.070 0.000 2.333 199 L HA 0.588 4.928 4.340 -0.000 0.000 0.269 199 L C -0.594 176.174 176.870 -0.170 0.000 1.010 199 L CA -0.356 54.452 54.840 -0.053 0.000 0.818 199 L CB 1.633 43.677 42.059 -0.024 0.000 1.306 199 L HN 0.365 nan 8.230 nan 0.000 0.430 200 L N 1.418 122.546 121.223 -0.159 0.000 2.329 200 L HA 0.584 4.924 4.340 -0.000 0.000 0.279 200 L C -1.062 175.797 176.870 -0.017 0.000 1.014 200 L CA -0.538 54.144 54.840 -0.262 0.000 0.814 200 L CB 1.901 43.632 42.059 -0.547 0.000 1.257 200 L HN 0.533 nan 8.230 nan 0.000 0.424 201 D N 4.254 124.714 120.400 0.101 0.000 2.593 201 D HA 0.288 4.928 4.640 -0.000 0.000 0.251 201 D C -2.068 174.379 176.300 0.245 0.000 1.140 201 D CA -1.922 52.187 54.000 0.181 0.000 0.855 201 D CB 2.747 43.661 40.800 0.189 0.000 1.267 201 D HN 0.171 nan 8.370 nan 0.000 0.532 202 P HA 0.137 nan 4.420 nan 0.000 0.245 202 P C 0.757 178.131 177.300 0.122 0.000 1.212 202 P CA 0.546 63.774 63.100 0.214 0.000 0.774 202 P CB 0.270 32.051 31.700 0.134 0.000 0.999 203 G N 0.368 109.174 108.800 0.011 0.000 2.160 203 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 203 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 203 G C 0.112 175.016 174.900 0.008 0.000 1.022 203 G CA -0.539 44.468 45.100 -0.155 0.000 0.741 203 G HN 0.202 nan 8.290 nan 0.000 0.508 204 I N 0.455 121.079 120.570 0.090 0.000 2.845 204 I HA 0.288 4.458 4.170 -0.000 0.000 0.296 204 I C 1.912 178.157 176.117 0.213 0.000 1.216 204 I CA 2.040 63.406 61.300 0.110 0.000 1.438 204 I CB -0.174 37.916 38.000 0.150 0.000 1.342 204 I HN 1.330 nan 8.210 nan 0.000 0.577 205 G N 5.945 114.823 108.800 0.131 0.000 2.179 205 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 205 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 205 G C 0.258 175.176 174.900 0.029 0.000 0.977 205 G CA -0.301 44.888 45.100 0.148 0.000 0.641 205 G HN 0.459 nan 8.290 nan 0.000 0.533 206 F N 1.936 121.804 119.950 -0.136 0.000 2.499 206 F HA 0.489 5.016 4.527 -0.000 0.000 0.353 206 F C 1.511 176.936 175.800 -0.626 0.000 1.196 206 F CA 0.568 58.326 58.000 -0.404 0.000 1.244 206 F CB 0.758 39.473 39.000 -0.475 0.000 1.577 206 F HN 0.714 nan 8.300 nan 0.000 0.614 207 G N 2.847 111.362 108.800 -0.474 0.000 2.225 207 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.264 207 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.264 207 G C -0.451 174.298 174.900 -0.251 0.000 1.060 207 G CA -0.326 44.558 45.100 -0.360 0.000 0.833 207 G HN 0.506 nan 8.290 nan 0.000 0.498 208 L N 0.454 121.580 121.223 -0.163 0.000 2.342 208 L HA 0.682 5.022 4.340 -0.000 0.000 0.271 208 L C 1.278 178.102 176.870 -0.077 0.000 1.008 208 L CA -0.664 54.068 54.840 -0.180 0.000 0.818 208 L CB 1.942 43.882 42.059 -0.198 0.000 1.296 208 L HN 0.360 nan 8.230 nan 0.000 0.427 209 T N -2.347 112.178 114.554 -0.048 0.000 2.748 209 T HA 0.059 4.409 4.350 -0.000 0.000 0.304 209 T C 1.030 175.682 174.700 -0.079 0.000 1.041 209 T CA -0.332 61.770 62.100 0.004 0.000 1.033 209 T CB 1.038 69.935 68.868 0.048 0.000 0.995 209 T HN 0.733 nan 8.240 nan 0.000 0.536 210 K N 0.619 121.001 120.400 -0.031 0.000 2.044 210 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 210 K C 2.300 178.824 176.600 -0.127 0.000 1.049 210 K CA 1.960 58.213 56.287 -0.056 0.000 0.927 210 K CB -0.300 32.236 32.500 0.059 0.000 0.713 210 K HN 0.745 nan 8.250 nan 0.000 0.443 211 K N 0.804 121.166 120.400 -0.062 0.000 2.057 211 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 211 K C 1.793 178.334 176.600 -0.099 0.000 1.049 211 K CA 1.878 58.131 56.287 -0.056 0.000 0.931 211 K CB 0.025 32.513 32.500 -0.021 0.000 0.714 211 K HN 0.246 nan 8.250 nan 0.000 0.440 212 E N 0.257 120.390 120.200 -0.113 0.000 2.051 212 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 212 E C 1.969 178.453 176.600 -0.194 0.000 0.991 212 E CA 1.143 57.466 56.400 -0.127 0.000 0.799 212 E CB -0.103 29.525 29.700 -0.119 0.000 0.748 212 E HN 0.349 nan 8.360 nan 0.000 0.449 213 N N 0.781 119.272 118.700 -0.348 0.000 2.104 213 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 213 N C 1.973 177.227 175.510 -0.426 0.000 1.024 213 N CA 0.995 53.706 53.050 -0.565 0.000 0.853 213 N CB -0.191 37.460 38.487 -1.393 0.000 1.008 213 N HN 0.159 nan 8.380 nan 0.000 0.424 214 L N 0.207 121.233 121.223 -0.328 0.000 2.109 214 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 214 L C 2.288 179.127 176.870 -0.051 0.000 1.086 214 L CA 0.380 55.161 54.840 -0.098 0.000 0.760 214 L CB -0.295 41.754 42.059 -0.016 0.000 0.910 214 L HN 0.097 nan 8.230 nan 0.000 0.437 215 L N -0.221 120.961 121.223 -0.069 0.000 2.017 215 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 215 L C 2.332 179.181 176.870 -0.035 0.000 1.073 215 L CA 1.746 56.560 54.840 -0.042 0.000 0.745 215 L CB -0.359 41.672 42.059 -0.047 0.000 0.894 215 L HN 0.114 nan 8.230 nan 0.000 0.432 216 L N -1.561 119.631 121.223 -0.052 0.000 2.083 216 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 216 L C 2.450 179.319 176.870 -0.002 0.000 1.083 216 L CA 1.076 55.900 54.840 -0.027 0.000 0.752 216 L CB -0.545 41.498 42.059 -0.026 0.000 0.899 216 L HN 0.314 nan 8.230 nan 0.000 0.433 217 L N -0.597 120.628 121.223 0.003 0.000 2.056 217 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 217 L C 2.854 179.744 176.870 0.034 0.000 1.078 217 L CA 1.003 55.867 54.840 0.040 0.000 0.749 217 L CB -0.483 41.627 42.059 0.086 0.000 0.901 217 L HN 0.250 nan 8.230 nan 0.000 0.433 218 R N 0.272 120.787 120.500 0.024 0.000 2.091 218 R HA -0.184 4.156 4.340 -0.000 0.000 0.238 218 R C 0.480 176.791 176.300 0.019 0.000 1.136 218 R CA 1.793 57.906 56.100 0.022 0.000 0.959 218 R CB -0.020 30.288 30.300 0.013 0.000 0.856 218 R HN 0.292 nan 8.270 nan 0.000 0.437 219 D N 0.286 120.694 120.400 0.013 0.000 2.491 219 D HA 0.078 4.718 4.640 -0.000 0.000 0.228 219 D C 1.218 177.532 176.300 0.023 0.000 1.183 219 D CA -0.042 53.967 54.000 0.014 0.000 0.827 219 D CB 0.306 41.107 40.800 0.002 0.000 0.989 219 D HN 0.236 nan 8.370 nan 0.000 0.494 220 L N 0.254 121.493 121.223 0.027 0.000 2.129 220 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 220 L C 1.725 178.627 176.870 0.053 0.000 1.087 220 L CA 1.067 55.922 54.840 0.025 0.000 0.757 220 L CB -0.094 41.973 42.059 0.013 0.000 0.896 220 L HN -0.019 nan 8.230 nan 0.000 0.434 221 D N 0.031 120.472 120.400 0.069 0.000 2.144 221 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 221 D C 2.184 178.538 176.300 0.090 0.000 0.984 221 D CA 1.001 55.060 54.000 0.098 0.000 0.834 221 D CB -0.028 40.807 40.800 0.059 0.000 0.955 221 D HN 0.311 nan 8.370 nan 0.000 0.465 222 K N 0.259 120.693 120.400 0.057 0.000 2.057 222 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 222 K C 2.134 178.774 176.600 0.066 0.000 1.049 222 K CA 0.381 56.696 56.287 0.047 0.000 0.931 222 K CB -0.314 32.201 32.500 0.026 0.000 0.714 222 K HN 0.103 nan 8.250 nan 0.000 0.440 223 L N 0.740 122.005 121.223 0.071 0.000 2.046 223 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 223 L C 2.152 179.092 176.870 0.118 0.000 1.077 223 L CA 1.858 56.748 54.840 0.083 0.000 0.747 223 L CB -0.614 41.483 42.059 0.064 0.000 0.896 223 L HN 0.242 nan 8.230 nan 0.000 0.432 224 H N -1.390 117.697 119.070 0.029 0.000 2.423 224 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 224 H C 2.089 177.418 175.328 0.000 0.000 1.075 224 H CA 1.061 57.119 56.048 0.016 0.000 1.342 224 H CB 0.319 30.079 29.762 -0.003 0.000 1.395 224 H HN 0.516 nan 8.280 nan 0.000 0.530 225 Q N 0.328 120.205 119.800 0.128 0.000 2.297 225 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 225 Q C 1.868 177.885 176.000 0.029 0.000 0.981 225 Q CA 0.997 56.824 55.803 0.039 0.000 0.876 225 Q CB 0.129 28.883 28.738 0.026 0.000 0.921 225 Q HN 0.434 nan 8.270 nan 0.000 0.446 226 K N -0.855 119.589 120.400 0.072 0.000 2.209 226 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 226 K C 1.158 177.728 176.600 -0.050 0.000 1.048 226 K CA 0.902 57.235 56.287 0.077 0.000 0.940 226 K CB 0.070 32.684 32.500 0.190 0.000 0.729 226 K HN 0.404 nan 8.250 nan 0.000 0.451 227 G N -0.428 108.330 108.800 -0.071 0.000 2.192 227 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.193 227 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.193 227 G C -0.441 174.258 174.900 -0.334 0.000 0.999 227 G CA -0.491 44.465 45.100 -0.239 0.000 0.659 227 G HN 0.172 nan 8.290 nan 0.000 0.503 228 Y N 0.591 120.914 120.300 0.038 0.000 2.457 228 Y HA 0.612 5.162 4.550 -0.000 0.000 0.333 228 Y C -1.971 173.984 175.900 0.092 0.000 1.119 228 Y CA -2.643 55.472 58.100 0.025 0.000 1.143 228 Y CB 1.315 39.736 38.460 -0.065 0.000 1.230 228 Y HN -0.063 nan 8.280 nan 0.000 0.469 229 P HA 0.153 nan 4.420 nan 0.000 0.271 229 P C -0.661 176.682 177.300 0.071 0.000 1.218 229 P CA 0.096 63.308 63.100 0.188 0.000 0.780 229 P CB 0.717 32.517 31.700 0.166 0.000 0.901 230 I N 2.529 123.062 120.570 -0.062 0.000 2.359 230 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 230 I C -0.067 176.086 176.117 0.061 0.000 0.987 230 I CA -0.627 60.628 61.300 -0.074 0.000 1.225 230 I CB 0.582 38.428 38.000 -0.256 0.000 1.366 230 I HN 0.259 nan 8.210 nan 0.000 0.466 231 F N 8.187 128.099 119.950 -0.063 0.000 2.375 231 F HA 0.549 5.076 4.527 0.000 0.000 0.361 231 F C -1.195 174.584 175.800 -0.035 0.000 1.117 231 F CA -0.774 57.201 58.000 -0.042 0.000 1.037 231 F CB 1.019 39.997 39.000 -0.037 0.000 1.192 231 F HN 0.261 nan 8.300 nan 0.000 0.452 232 L N 6.226 127.313 121.223 -0.227 0.000 2.333 232 L HA 0.697 5.036 4.340 -0.000 0.000 0.280 232 L C -0.175 176.571 176.870 -0.207 0.000 1.004 232 L CA -0.354 54.408 54.840 -0.130 0.000 0.820 232 L CB 1.698 43.708 42.059 -0.082 0.000 1.247 232 L HN 0.663 nan 8.230 nan 0.000 0.416 233 G N 3.833 112.596 108.800 -0.062 0.000 2.356 233 G HA2 0.470 4.430 3.960 -0.000 0.000 0.300 233 G HA3 0.470 4.430 3.960 -0.000 0.000 0.300 233 G C 0.410 175.323 174.900 0.022 0.000 1.107 233 G CA 0.143 45.230 45.100 -0.021 0.000 0.960 233 G HN 0.888 nan 8.290 nan 0.000 0.418 234 V N 0.022 119.919 119.914 -0.028 0.000 3.477 234 V HA 0.410 4.530 4.120 -0.000 0.000 0.297 234 V C 0.813 176.930 176.094 0.039 0.000 1.433 234 V CA 0.226 62.543 62.300 0.028 0.000 1.052 234 V CB 0.278 32.118 31.823 0.029 0.000 0.895 234 V HN 0.508 nan 8.190 nan 0.000 0.438 235 S N 1.485 117.207 115.700 0.035 0.000 2.442 235 S HA 0.592 5.062 4.470 -0.000 0.000 0.297 235 S C 0.541 175.205 174.600 0.106 0.000 1.131 235 S CA -0.407 57.852 58.200 0.099 0.000 1.092 235 S CB 0.223 63.503 63.200 0.133 0.000 0.998 235 S HN 0.601 nan 8.310 nan 0.000 0.478 236 R N 1.720 122.208 120.500 -0.019 0.000 3.336 236 R HA -0.105 4.235 4.340 -0.000 0.000 0.260 236 R C -0.731 175.515 176.300 -0.089 0.000 1.032 236 R CA 0.509 56.532 56.100 -0.129 0.000 0.693 236 R CB -1.373 28.762 30.300 -0.276 0.000 1.134 236 R HN 0.493 nan 8.270 nan 0.000 0.433 237 K N 1.033 121.373 120.400 -0.101 0.000 2.205 237 K HA 0.109 4.429 4.320 -0.000 0.000 0.279 237 K C 1.164 177.680 176.600 -0.139 0.000 1.027 237 K CA -0.557 55.690 56.287 -0.067 0.000 0.932 237 K CB 1.383 33.879 32.500 -0.006 0.000 1.032 237 K HN 0.035 nan 8.250 nan 0.000 0.466 238 R N 2.858 123.357 120.500 -0.003 0.000 2.091 238 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 238 R C 1.974 178.280 176.300 0.010 0.000 1.136 238 R CA 1.898 58.001 56.100 0.005 0.000 0.959 238 R CB -0.809 29.521 30.300 0.051 0.000 0.856 238 R HN 0.723 nan 8.270 nan 0.000 0.437 239 F N -1.082 118.871 119.950 0.005 0.000 2.216 239 F HA -0.046 4.481 4.527 0.000 0.000 0.300 239 F C 1.643 177.447 175.800 0.008 0.000 1.085 239 F CA 0.996 59.003 58.000 0.011 0.000 1.326 239 F CB -0.830 38.181 39.000 0.018 0.000 1.027 239 F HN -0.134 nan 8.300 nan 0.000 0.497 240 V N 1.585 120.940 119.914 -0.932 0.000 2.323 240 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 240 V C 2.547 178.469 176.094 -0.287 0.000 1.041 240 V CA 1.948 63.861 62.300 -0.645 0.000 1.025 240 V CB -0.630 30.776 31.823 -0.694 0.000 0.656 240 V HN 0.432 nan 8.190 nan 0.000 0.451 241 I N 0.820 121.250 120.570 -0.232 0.000 2.208 241 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 241 I C 2.336 178.418 176.117 -0.057 0.000 1.097 241 I CA 1.526 62.750 61.300 -0.127 0.000 1.363 241 I CB -0.582 37.354 38.000 -0.105 0.000 1.051 241 I HN 0.351 nan 8.210 nan 0.000 0.413 242 N N 0.997 119.676 118.700 -0.034 0.000 2.166 242 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 242 N C 1.886 177.414 175.510 0.031 0.000 1.019 242 N CA 1.339 54.399 53.050 0.017 0.000 0.856 242 N CB -0.327 38.191 38.487 0.052 0.000 0.993 242 N HN 0.367 nan 8.380 nan 0.000 0.426 243 I N 0.228 120.805 120.570 0.012 0.000 2.226 243 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 243 I C 1.727 177.884 176.117 0.067 0.000 1.100 243 I CA 0.668 61.989 61.300 0.036 0.000 1.374 243 I CB -0.101 37.908 38.000 0.015 0.000 1.057 243 I HN 0.027 nan 8.210 nan 0.000 0.413 244 L N 0.427 121.671 121.223 0.035 0.000 2.017 244 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 244 L C 2.536 179.540 176.870 0.223 0.000 1.073 244 L CA 1.807 56.726 54.840 0.131 0.000 0.745 244 L CB -0.802 41.248 42.059 -0.015 0.000 0.894 244 L HN 0.240 nan 8.230 nan 0.000 0.432 245 E N -0.136 120.131 120.200 0.111 0.000 2.077 245 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 245 E C 1.949 178.594 176.600 0.075 0.000 0.989 245 E CA 1.319 57.772 56.400 0.088 0.000 0.800 245 E CB -0.012 29.716 29.700 0.048 0.000 0.746 245 E HN 0.688 nan 8.360 nan 0.000 0.452 246 E N -0.403 119.841 120.200 0.072 0.000 2.418 246 E HA -0.131 4.219 4.350 -0.000 0.000 0.197 246 E C 0.883 177.517 176.600 0.058 0.000 1.026 246 E CA 0.652 57.086 56.400 0.055 0.000 0.862 246 E CB -0.047 29.684 29.700 0.052 0.000 0.799 246 E HN 0.157 nan 8.360 nan 0.000 0.518 247 N N 0.354 119.115 118.700 0.101 0.000 2.273 247 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 247 N C 0.428 175.910 175.510 -0.047 0.000 1.134 247 N CA 0.615 53.719 53.050 0.089 0.000 0.856 247 N CB 1.416 40.031 38.487 0.213 0.000 1.068 247 N HN 0.402 nan 8.380 nan 0.000 0.510 248 G N 0.801 109.570 108.800 -0.051 0.000 2.143 248 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 248 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 248 G C -0.122 174.626 174.900 -0.253 0.000 0.981 248 G CA -0.211 44.788 45.100 -0.168 0.000 0.665 248 G HN 0.268 nan 8.290 nan 0.000 0.528 249 F N 0.706 120.655 119.950 -0.002 0.000 2.375 249 F HA 0.570 5.097 4.527 -0.000 0.000 0.333 249 F C 0.829 176.626 175.800 -0.006 0.000 1.104 249 F CA -0.670 57.328 58.000 -0.003 0.000 1.149 249 F CB 1.075 40.072 39.000 -0.006 0.000 1.190 249 F HN 0.092 nan 8.300 nan 0.000 0.533 250 E N 1.343 121.650 120.200 0.179 0.000 2.344 250 E HA 0.222 4.572 4.350 -0.000 0.000 0.270 250 E C 0.084 176.744 176.600 0.100 0.000 1.021 250 E CA -0.062 56.401 56.400 0.105 0.000 0.887 250 E CB 0.911 30.660 29.700 0.083 0.000 0.997 250 E HN 0.438 nan 8.360 nan 0.000 0.429 251 V N 1.594 121.545 119.914 0.062 0.000 3.432 251 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 251 V C 0.395 176.500 176.094 0.018 0.000 1.464 251 V CA -0.545 61.773 62.300 0.028 0.000 1.046 251 V CB -0.219 31.612 31.823 0.013 0.000 0.887 251 V HN 0.547 nan 8.190 nan 0.000 0.441 252 N N 3.880 122.601 118.700 0.034 0.000 2.427 252 N HA 0.199 4.939 4.740 -0.000 0.000 0.269 252 N C -1.014 174.535 175.510 0.065 0.000 1.235 252 N CA -1.569 51.504 53.050 0.037 0.000 0.934 252 N CB 1.559 40.068 38.487 0.036 0.000 1.121 252 N HN 0.265 nan 8.380 nan 0.000 0.480 253 P HA -0.072 nan 4.420 nan 0.000 0.230 253 P C -0.134 177.297 177.300 0.219 0.000 1.158 253 P CA 1.033 64.232 63.100 0.165 0.000 0.769 253 P CB 0.309 32.070 31.700 0.102 0.000 0.807 254 E N 0.359 120.624 120.200 0.108 0.000 2.403 254 E HA 0.049 4.399 4.350 -0.000 0.000 0.187 254 E C 0.414 177.039 176.600 0.041 0.000 1.073 254 E CA 0.152 56.588 56.400 0.060 0.000 0.888 254 E CB -0.136 29.584 29.700 0.034 0.000 1.035 254 E HN 0.358 nan 8.360 nan 0.000 0.471 255 T N -3.230 111.366 114.554 0.068 0.000 2.887 255 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 255 T C 0.827 175.573 174.700 0.077 0.000 1.021 255 T CA -0.905 61.226 62.100 0.052 0.000 1.000 255 T CB 2.483 71.382 68.868 0.051 0.000 1.034 255 T HN -0.052 nan 8.240 nan 0.000 0.467 256 E N 0.145 120.368 120.200 0.039 0.000 2.058 256 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 256 E C 1.709 178.368 176.600 0.099 0.000 0.997 256 E CA 1.182 57.610 56.400 0.047 0.000 0.801 256 E CB -0.064 29.644 29.700 0.014 0.000 0.746 256 E HN 0.613 nan 8.360 nan 0.000 0.450 257 L N 0.364 121.634 121.223 0.078 0.000 2.005 257 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 257 L C 2.278 179.203 176.870 0.093 0.000 1.072 257 L CA 2.434 57.322 54.840 0.080 0.000 0.744 257 L CB -1.035 41.064 42.059 0.067 0.000 0.895 257 L HN 0.187 nan 8.230 nan 0.000 0.433 258 G N -1.210 107.646 108.800 0.094 0.000 2.440 258 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 258 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 258 G C 1.632 176.574 174.900 0.071 0.000 1.154 258 G CA 0.967 46.113 45.100 0.077 0.000 0.767 258 G HN 0.465 nan 8.290 nan 0.000 0.552 259 F N 1.226 121.164 119.950 -0.020 0.000 2.095 259 F HA -0.059 4.468 4.527 0.000 0.000 0.298 259 F C 2.796 178.572 175.800 -0.040 0.000 1.104 259 F CA 2.083 60.063 58.000 -0.032 0.000 1.232 259 F CB -0.090 38.895 39.000 -0.024 0.000 0.987 259 F HN 0.086 nan 8.300 nan 0.000 0.475 260 R N 0.340 120.952 120.500 0.188 0.000 2.073 260 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 260 R C 2.086 178.357 176.300 -0.049 0.000 1.134 260 R CA 1.936 58.082 56.100 0.077 0.000 0.952 260 R CB -0.455 29.897 30.300 0.085 0.000 0.850 260 R HN 0.247 nan 8.270 nan 0.000 0.433 261 N N 0.664 119.338 118.700 -0.042 0.000 2.104 261 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 261 N C 1.737 177.136 175.510 -0.185 0.000 1.024 261 N CA 1.385 54.371 53.050 -0.105 0.000 0.853 261 N CB -0.376 38.088 38.487 -0.038 0.000 1.008 261 N HN 0.312 nan 8.380 nan 0.000 0.424 262 R N 0.913 121.302 120.500 -0.186 0.000 2.073 262 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 262 R C 1.023 177.170 176.300 -0.255 0.000 1.134 262 R CA 1.607 57.565 56.100 -0.236 0.000 0.952 262 R CB -0.044 30.087 30.300 -0.281 0.000 0.850 262 R HN 0.124 nan 8.270 nan 0.000 0.433 263 D N -0.434 119.803 120.400 -0.271 0.000 2.144 263 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 263 D C 1.775 177.900 176.300 -0.292 0.000 0.978 263 D CA 1.697 55.560 54.000 -0.227 0.000 0.833 263 D CB -0.293 40.399 40.800 -0.180 0.000 0.961 263 D HN 0.300 nan 8.370 nan 0.000 0.470 264 T N 1.127 115.500 114.554 -0.301 0.000 2.684 264 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 264 T C 2.071 176.398 174.700 -0.621 0.000 1.036 264 T CA 1.604 63.439 62.100 -0.441 0.000 1.148 264 T CB -0.312 68.350 68.868 -0.344 0.000 0.863 264 T HN 0.187 nan 8.240 nan 0.000 0.436 265 A N 1.635 124.203 122.820 -0.420 0.000 1.883 265 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 265 A C 2.621 180.060 177.584 -0.242 0.000 1.186 265 A CA 2.180 54.035 52.037 -0.303 0.000 0.624 265 A CB -1.011 17.843 19.000 -0.243 0.000 0.822 265 A HN 0.470 nan 8.150 nan 0.000 0.444 266 S N 0.013 115.586 115.700 -0.211 0.000 2.383 266 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 266 S C 2.235 176.785 174.600 -0.084 0.000 1.030 266 S CA 1.218 59.380 58.200 -0.065 0.000 1.002 266 S CB -0.499 62.754 63.200 0.087 0.000 0.829 266 S HN 0.830 nan 8.310 nan 0.000 0.467 267 A N 1.659 124.211 122.820 -0.446 0.000 1.969 267 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 267 A C 1.783 179.232 177.584 -0.225 0.000 1.169 267 A CA 1.280 52.978 52.037 -0.565 0.000 0.635 267 A CB -0.755 17.821 19.000 -0.706 0.000 0.810 267 A HN 0.491 nan 8.150 nan 0.000 0.445 268 H N -0.373 118.614 119.070 -0.137 0.000 2.387 268 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 268 H C 2.230 177.532 175.328 -0.043 0.000 1.090 268 H CA 1.652 57.648 56.048 -0.086 0.000 1.332 268 H CB -0.721 28.981 29.762 -0.101 0.000 1.386 268 H HN 0.304 nan 8.280 nan 0.000 0.516 269 V N 0.421 120.382 119.914 0.079 0.000 2.358 269 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 269 V C 2.403 178.542 176.094 0.076 0.000 1.047 269 V CA 2.020 64.365 62.300 0.074 0.000 1.035 269 V CB -0.792 31.070 31.823 0.065 0.000 0.658 269 V HN 0.426 nan 8.190 nan 0.000 0.452 270 T N -0.524 114.086 114.554 0.094 0.000 2.759 270 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 270 T C 2.164 176.904 174.700 0.068 0.000 1.042 270 T CA 1.914 64.078 62.100 0.107 0.000 1.140 270 T CB -0.326 68.685 68.868 0.239 0.000 0.864 270 T HN 0.495 nan 8.240 nan 0.000 0.455 271 S N 0.597 116.333 115.700 0.059 0.000 2.359 271 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 271 S C 2.007 176.634 174.600 0.045 0.000 1.039 271 S CA 1.209 59.440 58.200 0.053 0.000 1.042 271 S CB -0.486 62.755 63.200 0.068 0.000 0.915 271 S HN 0.470 nan 8.310 nan 0.000 0.439 272 I N 1.376 121.974 120.570 0.048 0.000 2.179 272 I HA -0.165 4.005 4.170 -0.000 0.000 0.242 272 I C 2.770 178.911 176.117 0.040 0.000 1.088 272 I CA 1.194 62.518 61.300 0.040 0.000 1.357 272 I CB -0.519 37.507 38.000 0.044 0.000 1.051 272 I HN 0.383 nan 8.210 nan 0.000 0.409 273 A N 0.625 123.470 122.820 0.042 0.000 1.877 273 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 273 A C 2.531 180.135 177.584 0.035 0.000 1.186 273 A CA 1.916 53.974 52.037 0.034 0.000 0.620 273 A CB -0.981 18.033 19.000 0.023 0.000 0.822 273 A HN 0.427 nan 8.150 nan 0.000 0.443 274 A N -0.251 122.591 122.820 0.037 0.000 1.902 274 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 274 A C 2.168 179.776 177.584 0.041 0.000 1.181 274 A CA 2.177 54.238 52.037 0.039 0.000 0.623 274 A CB -0.459 18.564 19.000 0.039 0.000 0.818 274 A HN 0.467 nan 8.150 nan 0.000 0.443 275 R N 0.916 121.438 120.500 0.036 0.000 2.105 275 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 275 R C 2.047 178.367 176.300 0.032 0.000 1.135 275 R CA 2.166 58.285 56.100 0.031 0.000 0.967 275 R CB -0.613 29.703 30.300 0.026 0.000 0.861 275 R HN 0.763 nan 8.270 nan 0.000 0.442 276 Q N -1.315 118.510 119.800 0.042 0.000 2.247 276 Q HA 0.202 4.542 4.340 -0.000 0.000 0.205 276 Q C 0.444 176.498 176.000 0.090 0.000 0.896 276 Q CA 0.447 56.282 55.803 0.053 0.000 0.950 276 Q CB 0.356 29.129 28.738 0.058 0.000 1.054 276 Q HN 0.372 nan 8.270 nan 0.000 0.482 277 G N 0.465 109.314 108.800 0.083 0.000 2.141 277 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 277 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 277 G C 0.124 175.145 174.900 0.202 0.000 0.982 277 G CA 0.025 45.197 45.100 0.119 0.000 0.662 277 G HN 0.301 nan 8.290 nan 0.000 0.527 278 V N 0.602 120.577 119.914 0.101 0.000 2.584 278 V HA 0.094 4.214 4.120 -0.000 0.000 0.303 278 V C 1.746 177.862 176.094 0.038 0.000 1.035 278 V CA 1.451 63.751 62.300 0.000 0.000 1.172 278 V CB 0.922 32.720 31.823 -0.042 0.000 0.896 278 V HN 0.519 nan 8.190 nan 0.000 0.486 279 E N 3.304 123.531 120.200 0.045 0.000 2.107 279 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 279 E C 0.055 176.681 176.600 0.042 0.000 0.982 279 E CA 0.743 57.193 56.400 0.083 0.000 0.809 279 E CB 0.166 29.942 29.700 0.126 0.000 0.756 279 E HN 0.590 nan 8.360 nan 0.000 0.459 280 V N 0.477 120.387 119.914 -0.007 0.000 2.808 280 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 280 V C -0.855 175.087 176.094 -0.253 0.000 1.099 280 V CA -1.194 61.053 62.300 -0.090 0.000 0.920 280 V CB 2.067 33.893 31.823 0.005 0.000 1.014 280 V HN -0.021 nan 8.190 nan 0.000 0.425 281 V N 1.637 121.385 119.914 -0.276 0.000 2.495 281 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 281 V C -0.293 175.524 176.094 -0.461 0.000 1.031 281 V CA -0.836 61.256 62.300 -0.346 0.000 0.871 281 V CB 1.578 33.275 31.823 -0.210 0.000 0.988 281 V HN 0.939 nan 8.190 nan 0.000 0.432 282 R N 3.747 123.908 120.500 -0.565 0.000 2.207 282 R HA 0.766 5.106 4.340 -0.000 0.000 0.334 282 R C -0.829 175.243 176.300 -0.379 0.000 1.013 282 R CA -0.257 55.556 56.100 -0.478 0.000 0.858 282 R CB 1.531 31.524 30.300 -0.512 0.000 1.094 282 R HN 1.132 nan 8.270 nan 0.000 0.457 283 V N 1.465 121.152 119.914 -0.379 0.000 3.049 283 V HA 0.395 4.515 4.120 -0.000 0.000 0.309 283 V C -0.281 175.628 176.094 -0.309 0.000 1.148 283 V CA -0.653 61.394 62.300 -0.421 0.000 0.990 283 V CB 2.063 33.432 31.823 -0.757 0.000 1.039 283 V HN 0.910 nan 8.190 nan 0.000 0.430 284 H N 1.165 120.177 119.070 -0.097 0.000 2.329 284 H HA 0.222 4.778 4.556 -0.000 0.000 0.306 284 H C 0.516 175.860 175.328 0.027 0.000 1.062 284 H CA 1.817 57.855 56.048 -0.016 0.000 1.364 284 H CB 0.255 30.010 29.762 -0.012 0.000 1.409 284 H HN 0.845 nan 8.280 nan 0.000 0.519 285 D N 0.428 120.942 120.400 0.190 0.000 2.485 285 D HA 0.106 4.746 4.640 -0.000 0.000 0.221 285 D C 0.793 177.211 176.300 0.196 0.000 1.112 285 D CA -0.111 53.997 54.000 0.180 0.000 0.911 285 D CB 0.777 41.669 40.800 0.154 0.000 1.019 285 D HN -0.058 nan 8.370 nan 0.000 0.516 286 V N 3.736 123.720 119.914 0.116 0.000 2.343 286 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 286 V C 2.403 178.558 176.094 0.103 0.000 1.051 286 V CA 2.088 64.443 62.300 0.092 0.000 1.036 286 V CB -0.722 31.127 31.823 0.044 0.000 0.654 286 V HN 0.705 nan 8.190 nan 0.000 0.451 287 A N 0.957 123.823 122.820 0.076 0.000 1.873 287 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 287 A C 2.564 180.159 177.584 0.019 0.000 1.193 287 A CA 2.745 54.809 52.037 0.044 0.000 0.629 287 A CB -0.961 18.061 19.000 0.036 0.000 0.826 287 A HN 0.705 nan 8.150 nan 0.000 0.447 288 S N -0.578 115.121 115.700 -0.001 0.000 2.382 288 S HA -0.236 4.234 4.470 -0.000 0.000 0.228 288 S C 1.719 176.197 174.600 -0.203 0.000 1.027 288 S CA 1.664 59.790 58.200 -0.124 0.000 0.991 288 S CB -0.826 62.250 63.200 -0.207 0.000 0.823 288 S HN 0.722 nan 8.310 nan 0.000 0.469 289 H N 0.961 120.006 119.070 -0.040 0.000 2.462 289 H HA 0.239 4.795 4.556 0.000 0.000 0.292 289 H C 2.334 177.647 175.328 -0.025 0.000 1.049 289 H CA 1.242 57.266 56.048 -0.040 0.000 1.334 289 H CB -0.100 29.635 29.762 -0.045 0.000 1.404 289 H HN 0.363 nan 8.280 nan 0.000 0.544 290 R N 0.510 121.054 120.500 0.074 0.000 2.081 290 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 290 R C 2.225 178.536 176.300 0.017 0.000 1.131 290 R CA 1.553 57.678 56.100 0.041 0.000 0.960 290 R CB -0.216 30.104 30.300 0.033 0.000 0.856 290 R HN 0.326 nan 8.270 nan 0.000 0.436 291 M N 0.199 119.796 119.600 -0.004 0.000 2.073 291 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 291 M C 2.191 178.486 176.300 -0.009 0.000 1.070 291 M CA 2.283 57.576 55.300 -0.013 0.000 1.103 291 M CB -0.243 32.339 32.600 -0.030 0.000 1.321 291 M HN 0.348 nan 8.290 nan 0.000 0.405 292 A N -0.466 122.339 122.820 -0.026 0.000 1.883 292 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 292 A C 2.034 179.631 177.584 0.021 0.000 1.186 292 A CA 2.085 54.118 52.037 -0.007 0.000 0.624 292 A CB -1.222 17.754 19.000 -0.040 0.000 0.822 292 A HN 0.445 nan 8.150 nan 0.000 0.444 293 V N 0.260 120.193 119.914 0.031 0.000 2.343 293 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 293 V C 2.596 178.706 176.094 0.027 0.000 1.051 293 V CA 2.174 64.495 62.300 0.035 0.000 1.036 293 V CB -0.723 31.123 31.823 0.039 0.000 0.654 293 V HN 0.523 nan 8.190 nan 0.000 0.451 294 E N -0.133 120.081 120.200 0.022 0.000 2.072 294 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 294 E C 2.164 178.775 176.600 0.018 0.000 0.985 294 E CA 1.189 57.600 56.400 0.019 0.000 0.801 294 E CB -0.238 29.471 29.700 0.016 0.000 0.750 294 E HN 0.574 nan 8.360 nan 0.000 0.452 295 I N 1.177 121.758 120.570 0.017 0.000 2.113 295 I HA -0.268 3.902 4.170 -0.000 0.000 0.238 295 I C 2.534 178.662 176.117 0.019 0.000 1.070 295 I CA 1.269 62.579 61.300 0.017 0.000 1.332 295 I CB -0.414 37.596 38.000 0.017 0.000 1.044 295 I HN 0.002 nan 8.210 nan 0.000 0.402 296 A N 0.091 122.924 122.820 0.023 0.000 1.908 296 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 296 A C 2.469 180.068 177.584 0.025 0.000 1.181 296 A CA 2.309 54.361 52.037 0.025 0.000 0.627 296 A CB -0.777 18.241 19.000 0.030 0.000 0.818 296 A HN 0.418 nan 8.150 nan 0.000 0.445 297 S N -0.103 115.614 115.700 0.027 0.000 2.383 297 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 297 S C 2.277 176.891 174.600 0.024 0.000 1.026 297 S CA 1.032 59.249 58.200 0.029 0.000 0.981 297 S CB -0.449 62.769 63.200 0.031 0.000 0.818 297 S HN 0.804 nan 8.310 nan 0.000 0.472 298 A N 1.480 124.312 122.820 0.020 0.000 1.940 298 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 298 A C 2.041 179.634 177.584 0.016 0.000 1.176 298 A CA 1.226 53.274 52.037 0.017 0.000 0.631 298 A CB -0.667 18.341 19.000 0.015 0.000 0.814 298 A HN 0.492 nan 8.150 nan 0.000 0.446 299 I N -1.313 119.267 120.570 0.016 0.000 2.162 299 I HA -0.208 3.962 4.170 -0.000 0.000 0.238 299 I C 2.680 178.806 176.117 0.014 0.000 1.076 299 I CA 1.545 62.853 61.300 0.013 0.000 1.353 299 I CB -0.392 37.616 38.000 0.012 0.000 1.063 299 I HN 0.348 nan 8.210 nan 0.000 0.408 300 R N 1.472 121.983 120.500 0.018 0.000 2.103 300 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 300 R C 1.709 178.020 176.300 0.019 0.000 1.142 300 R CA 1.565 57.675 56.100 0.018 0.000 0.960 300 R CB -0.209 30.105 30.300 0.024 0.000 0.858 300 R HN 0.345 nan 8.270 nan 0.000 0.439 301 L N 0.559 121.795 121.223 0.022 0.000 2.728 301 L HA 0.230 4.570 4.340 -0.000 0.000 0.235 301 L C 1.887 178.767 176.870 0.018 0.000 1.197 301 L CA -0.128 54.726 54.840 0.023 0.000 0.992 301 L CB 0.432 42.508 42.059 0.029 0.000 1.263 301 L HN 0.238 nan 8.230 nan 0.000 0.484 302 A N -0.127 122.701 122.820 0.014 0.000 1.917 302 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 302 A C 1.047 178.637 177.584 0.010 0.000 1.182 302 A CA 1.594 53.638 52.037 0.011 0.000 0.633 302 A CB -0.253 18.753 19.000 0.009 0.000 0.819 302 A HN 0.457 nan 8.150 nan 0.000 0.448 303 D N 0.000 120.406 120.400 0.010 0.000 6.856 303 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 303 D CA 0.000 54.005 54.000 0.009 0.000 0.868 303 D CB 0.000 40.804 40.800 0.007 0.000 0.688 303 D HN 0.000 nan 8.370 nan 0.000 0.683