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 2cw0_1_P DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.596 176.600 -0.006 0.000 0.988 74 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 74 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 75 I N 2.934 123.504 120.570 -0.001 0.000 3.192 75 I HA -0.253 3.917 4.170 -0.000 0.000 0.314 75 I C 1.806 177.930 176.117 0.012 0.000 1.243 75 I CA 0.583 61.888 61.300 0.007 0.000 1.404 75 I CB -0.491 37.513 38.000 0.008 0.000 1.374 75 I HN 0.777 nan 8.210 nan 0.000 0.522 76 S N 4.541 120.253 115.700 0.020 0.000 2.239 76 S HA -0.365 4.105 4.470 -0.000 0.000 0.530 76 S C 1.749 176.376 174.600 0.046 0.000 0.936 76 S CA 1.765 59.983 58.200 0.031 0.000 3.304 76 S CB -1.306 61.926 63.200 0.053 0.000 2.288 76 S HN 0.778 nan 8.310 nan 0.000 0.452 77 T N 2.968 117.584 114.554 0.104 0.000 2.453 77 T HA -0.359 3.991 4.350 -0.000 0.000 0.218 77 T C 2.110 176.873 174.700 0.105 0.000 1.437 77 T CA 3.427 65.631 62.100 0.174 0.000 1.049 77 T CB -2.156 66.829 68.868 0.196 0.000 0.804 77 T HN 1.016 nan 8.240 nan 0.000 0.463 78 S N 1.797 117.533 115.700 0.059 0.000 2.392 78 S HA -0.261 4.209 4.470 -0.000 0.000 0.232 78 S C 1.794 176.377 174.600 -0.029 0.000 1.041 78 S CA 1.706 59.920 58.200 0.024 0.000 1.026 78 S CB -0.735 62.471 63.200 0.010 0.000 0.845 78 S HN 0.576 nan 8.310 nan 0.000 0.465 79 D N 2.628 123.001 120.400 -0.044 0.000 2.087 79 D HA -0.047 4.593 4.640 -0.000 0.000 0.192 79 D C -0.719 175.471 176.300 -0.184 0.000 0.993 79 D CA 1.530 55.473 54.000 -0.095 0.000 0.828 79 D CB -1.171 39.586 40.800 -0.072 0.000 0.968 79 D HN 0.292 nan 8.370 nan 0.000 0.448 80 P HA -0.067 nan 4.420 nan 0.000 0.217 80 P C 1.826 178.666 177.300 -0.766 0.000 1.150 80 P CA 0.605 63.374 63.100 -0.551 0.000 0.832 80 P CB 0.131 31.581 31.700 -0.416 0.000 0.787 81 V N -0.126 119.638 119.914 -0.251 0.000 2.392 81 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 81 V C 2.336 178.416 176.094 -0.024 0.000 1.059 81 V CA 1.750 64.052 62.300 0.002 0.000 1.051 81 V CB -0.975 30.930 31.823 0.137 0.000 0.658 81 V HN 0.089 nan 8.190 nan 0.000 0.455 82 R N -1.074 119.374 120.500 -0.087 0.000 2.307 82 R HA -0.027 4.313 4.340 -0.000 0.000 0.199 82 R C 2.283 178.475 176.300 -0.181 0.000 1.000 82 R CA 0.468 56.522 56.100 -0.076 0.000 1.023 82 R CB 0.034 30.256 30.300 -0.129 0.000 0.908 82 R HN 0.577 nan 8.270 nan 0.000 0.473 83 Q N -0.717 118.933 119.800 -0.250 0.000 2.141 83 Q HA -0.070 4.270 4.340 -0.000 0.000 0.194 83 Q C 1.824 177.770 176.000 -0.090 0.000 0.975 83 Q CA 1.267 56.920 55.803 -0.249 0.000 0.834 83 Q CB -0.064 28.460 28.738 -0.357 0.000 0.916 83 Q HN 0.364 nan 8.270 nan 0.000 0.484 84 Y N 0.855 121.190 120.300 0.059 0.000 2.181 84 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 84 Y C 2.301 178.256 175.900 0.093 0.000 1.146 84 Y CA 0.578 58.719 58.100 0.069 0.000 1.164 84 Y CB -0.920 37.574 38.460 0.055 0.000 0.982 84 Y HN -0.001 nan 8.280 nan 0.000 0.515 85 L N -0.355 121.052 121.223 0.307 0.000 2.127 85 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 85 L C 2.565 179.552 176.870 0.196 0.000 1.089 85 L CA 1.587 56.561 54.840 0.224 0.000 0.757 85 L CB -0.731 41.448 42.059 0.199 0.000 0.899 85 L HN 0.476 nan 8.230 nan 0.000 0.434 86 H N 0.249 119.355 119.070 0.060 0.000 2.326 86 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 86 H C 2.106 177.462 175.328 0.046 0.000 1.081 86 H CA 1.475 57.546 56.048 0.038 0.000 1.334 86 H CB 0.298 30.069 29.762 0.016 0.000 1.385 86 H HN 0.429 nan 8.280 nan 0.000 0.504 87 E N 0.310 120.626 120.200 0.192 0.000 2.209 87 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 87 E C 2.168 178.820 176.600 0.086 0.000 0.993 87 E CA 0.966 57.441 56.400 0.126 0.000 0.819 87 E CB 0.040 29.822 29.700 0.136 0.000 0.745 87 E HN 0.542 nan 8.360 nan 0.000 0.477 88 I N 0.673 121.299 120.570 0.094 0.000 2.296 88 I HA -0.076 4.094 4.170 -0.000 0.000 0.242 88 I C 2.683 178.818 176.117 0.031 0.000 1.087 88 I CA 0.890 62.227 61.300 0.063 0.000 1.393 88 I CB -0.687 37.361 38.000 0.080 0.000 1.093 88 I HN 0.075 nan 8.210 nan 0.000 0.421 89 G N 0.060 108.871 108.800 0.019 0.000 2.545 89 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.222 89 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.222 89 G C 1.629 176.505 174.900 -0.040 0.000 1.126 89 G CA 1.288 46.369 45.100 -0.031 0.000 0.754 89 G HN 0.451 nan 8.290 nan 0.000 0.583 90 Q N -0.936 118.845 119.800 -0.032 0.000 2.378 90 Q HA 0.236 4.576 4.340 -0.000 0.000 0.216 90 Q C -0.208 175.788 176.000 -0.007 0.000 0.892 90 Q CA 0.138 55.927 55.803 -0.024 0.000 0.931 90 Q CB 0.734 29.460 28.738 -0.020 0.000 1.086 90 Q HN 0.284 nan 8.270 nan 0.000 0.528 91 V N 1.769 121.685 119.914 0.003 0.000 2.564 91 V HA 0.419 4.539 4.120 -0.000 0.000 0.259 91 V C -2.686 173.409 176.094 0.002 0.000 0.936 91 V CA -1.509 60.789 62.300 -0.002 0.000 0.867 91 V CB 0.757 32.577 31.823 -0.005 0.000 1.076 91 V HN 0.073 nan 8.190 nan 0.000 0.476 92 P HA 0.466 nan 4.420 nan 0.000 0.281 92 P C -0.452 176.849 177.300 0.001 0.000 1.264 92 P CA -0.553 62.555 63.100 0.013 0.000 0.824 92 P CB 1.283 32.994 31.700 0.018 0.000 1.092 93 L N 2.218 123.446 121.223 0.009 0.000 2.281 93 L HA 0.201 4.541 4.340 -0.000 0.000 0.285 93 L C 0.374 177.254 176.870 0.016 0.000 1.074 93 L CA -0.931 53.910 54.840 0.001 0.000 0.817 93 L CB 0.379 42.443 42.059 0.008 0.000 1.168 93 L HN 0.286 nan 8.230 nan 0.000 0.434 94 L N 4.465 125.693 121.223 0.008 0.000 2.667 94 L HA -0.116 4.224 4.340 -0.000 0.000 0.278 94 L C 1.574 178.466 176.870 0.036 0.000 1.217 94 L CA 0.937 55.788 54.840 0.018 0.000 0.935 94 L CB 0.650 42.716 42.059 0.012 0.000 1.193 94 L HN 0.817 nan 8.230 nan 0.000 0.493 95 T N 5.548 120.127 114.554 0.041 0.000 2.918 95 T HA -0.301 4.049 4.350 -0.000 0.000 0.249 95 T C 1.403 176.145 174.700 0.071 0.000 1.040 95 T CA 2.579 64.712 62.100 0.055 0.000 1.160 95 T CB -0.113 68.784 68.868 0.049 0.000 0.819 95 T HN 0.677 nan 8.240 nan 0.000 0.495 96 L N -1.983 119.278 121.223 0.063 0.000 3.738 96 L HA 0.348 4.688 4.340 -0.000 0.000 0.187 96 L C 1.759 178.664 176.870 0.060 0.000 1.180 96 L CA -0.151 54.734 54.840 0.076 0.000 0.888 96 L CB -0.787 41.315 42.059 0.071 0.000 1.666 96 L HN -0.148 nan 8.230 nan 0.000 0.646 97 E N 1.522 121.750 120.200 0.046 0.000 2.598 97 E HA -0.370 3.980 4.350 -0.000 0.000 0.250 97 E C 1.704 178.317 176.600 0.022 0.000 1.037 97 E CA 2.838 59.258 56.400 0.032 0.000 1.274 97 E CB -0.289 29.424 29.700 0.022 0.000 1.177 97 E HN 0.500 nan 8.360 nan 0.000 0.490 98 E N -0.296 119.910 120.200 0.010 0.000 2.204 98 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 98 E C 2.156 178.746 176.600 -0.017 0.000 0.989 98 E CA 0.994 57.386 56.400 -0.013 0.000 0.824 98 E CB -0.133 29.549 29.700 -0.029 0.000 0.756 98 E HN 0.451 nan 8.360 nan 0.000 0.477 99 E N 0.531 120.739 120.200 0.013 0.000 1.998 99 E HA -0.171 4.179 4.350 -0.000 0.000 0.196 99 E C 2.285 178.900 176.600 0.024 0.000 1.003 99 E CA 1.436 57.846 56.400 0.016 0.000 0.829 99 E CB -0.130 29.619 29.700 0.081 0.000 0.777 99 E HN 0.022 nan 8.360 nan 0.000 0.460 100 V N 2.301 122.260 119.914 0.076 0.000 2.222 100 V HA -0.410 3.710 4.120 -0.000 0.000 0.252 100 V C 2.576 178.657 176.094 -0.022 0.000 1.060 100 V CA 2.556 64.896 62.300 0.066 0.000 1.027 100 V CB -1.246 30.636 31.823 0.098 0.000 0.644 100 V HN 0.503 nan 8.190 nan 0.000 0.448 101 E N 0.349 120.543 120.200 -0.010 0.000 2.196 101 E HA -0.329 4.021 4.350 -0.000 0.000 0.222 101 E C 2.024 178.587 176.600 -0.062 0.000 1.072 101 E CA 2.749 59.131 56.400 -0.030 0.000 0.902 101 E CB -0.456 29.233 29.700 -0.019 0.000 0.780 101 E HN 0.605 nan 8.360 nan 0.000 0.467 102 L N 0.587 121.771 121.223 -0.066 0.000 2.071 102 L HA 0.028 4.368 4.340 -0.000 0.000 0.201 102 L C 2.929 179.727 176.870 -0.119 0.000 1.076 102 L CA 0.989 55.785 54.840 -0.074 0.000 0.755 102 L CB -0.597 41.422 42.059 -0.067 0.000 0.915 102 L HN 0.286 nan 8.230 nan 0.000 0.445 103 A N 0.199 122.944 122.820 -0.126 0.000 1.985 103 A HA -0.349 3.971 4.320 -0.000 0.000 0.223 103 A C 2.408 179.793 177.584 -0.332 0.000 1.189 103 A CA 2.403 54.351 52.037 -0.148 0.000 0.658 103 A CB -0.858 18.146 19.000 0.007 0.000 0.820 103 A HN 0.393 nan 8.150 nan 0.000 0.464 104 R N 0.055 120.314 120.500 -0.401 0.000 2.119 104 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 104 R C 1.652 177.771 176.300 -0.300 0.000 1.146 104 R CA 2.116 57.903 56.100 -0.521 0.000 0.962 104 R CB -0.235 29.909 30.300 -0.261 0.000 0.863 104 R HN 0.648 nan 8.270 nan 0.000 0.442 105 K N -0.540 119.758 120.400 -0.170 0.000 2.426 105 K HA 0.061 4.381 4.320 -0.000 0.000 0.193 105 K C 1.629 178.182 176.600 -0.078 0.000 1.028 105 K CA 0.318 56.550 56.287 -0.092 0.000 1.047 105 K CB 0.613 33.085 32.500 -0.047 0.000 0.821 105 K HN 0.047 nan 8.250 nan 0.000 0.513 106 V N 1.388 121.236 119.914 -0.109 0.000 2.649 106 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 106 V C 2.249 178.311 176.094 -0.054 0.000 1.054 106 V CA 1.444 63.700 62.300 -0.073 0.000 1.073 106 V CB -0.075 31.701 31.823 -0.078 0.000 0.699 106 V HN 0.352 nan 8.190 nan 0.000 0.463 107 E N 0.336 120.488 120.200 -0.080 0.000 2.060 107 E HA -0.217 4.133 4.350 -0.000 0.000 0.189 107 E C 2.160 178.762 176.600 0.003 0.000 0.974 107 E CA 0.932 57.316 56.400 -0.026 0.000 0.808 107 E CB 0.131 29.826 29.700 -0.008 0.000 0.768 107 E HN 0.524 nan 8.360 nan 0.000 0.453 108 E N -0.082 120.112 120.200 -0.011 0.000 2.153 108 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 108 E C 1.745 178.378 176.600 0.054 0.000 0.988 108 E CA 1.468 57.890 56.400 0.037 0.000 0.811 108 E CB -0.458 29.256 29.700 0.023 0.000 0.746 108 E HN 0.348 nan 8.360 nan 0.000 0.466 109 G N 0.264 109.078 108.800 0.023 0.000 2.464 109 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 109 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 109 G C 1.516 176.431 174.900 0.024 0.000 1.138 109 G CA 0.719 45.838 45.100 0.032 0.000 0.793 109 G HN 0.311 nan 8.290 nan 0.000 0.539 110 M N 0.425 120.033 119.600 0.013 0.000 2.098 110 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 110 M C 2.353 178.658 176.300 0.008 0.000 1.072 110 M CA 1.603 56.908 55.300 0.007 0.000 1.133 110 M CB -0.286 32.319 32.600 0.008 0.000 1.344 110 M HN 0.249 nan 8.290 nan 0.000 0.414 111 E N 0.877 121.091 120.200 0.023 0.000 2.070 111 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 111 E C 2.046 178.642 176.600 -0.006 0.000 1.004 111 E CA 1.629 58.042 56.400 0.021 0.000 0.805 111 E CB -0.388 29.347 29.700 0.057 0.000 0.744 111 E HN 0.694 nan 8.360 nan 0.000 0.451 112 A N 1.325 124.177 122.820 0.052 0.000 1.883 112 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 112 A C 2.221 179.755 177.584 -0.084 0.000 1.186 112 A CA 1.340 53.406 52.037 0.048 0.000 0.624 112 A CB -0.699 18.456 19.000 0.258 0.000 0.822 112 A HN 0.179 nan 8.150 nan 0.000 0.444 113 I N -0.682 119.869 120.570 -0.031 0.000 2.361 113 I HA -0.278 3.892 4.170 -0.000 0.000 0.251 113 I C 2.432 178.500 176.117 -0.082 0.000 1.133 113 I CA 1.472 62.743 61.300 -0.048 0.000 1.413 113 I CB -0.256 37.730 38.000 -0.024 0.000 1.073 113 I HN 0.364 nan 8.210 nan 0.000 0.424 114 K N 0.534 120.882 120.400 -0.087 0.000 2.001 114 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 114 K C 2.145 178.656 176.600 -0.148 0.000 1.048 114 K CA 0.933 57.166 56.287 -0.091 0.000 0.932 114 K CB -0.077 32.383 32.500 -0.066 0.000 0.715 114 K HN 0.060 nan 8.250 nan 0.000 0.437 115 K N 1.327 121.585 120.400 -0.236 0.000 2.103 115 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 115 K C 2.138 178.531 176.600 -0.344 0.000 1.048 115 K CA 1.176 57.246 56.287 -0.361 0.000 0.930 115 K CB -0.537 31.530 32.500 -0.722 0.000 0.716 115 K HN 0.178 nan 8.250 nan 0.000 0.444 116 L N 0.896 121.942 121.223 -0.295 0.000 2.042 116 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 116 L C 2.333 179.114 176.870 -0.148 0.000 1.076 116 L CA 1.282 56.008 54.840 -0.191 0.000 0.749 116 L CB -0.435 41.564 42.059 -0.099 0.000 0.893 116 L HN 0.101 nan 8.230 nan 0.000 0.432 117 S N -0.707 114.919 115.700 -0.123 0.000 2.368 117 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 117 S C 1.829 176.368 174.600 -0.101 0.000 1.030 117 S CA 1.378 59.523 58.200 -0.091 0.000 0.999 117 S CB -0.273 62.885 63.200 -0.071 0.000 0.844 117 S HN 0.460 nan 8.310 nan 0.000 0.459 118 E N 0.802 120.926 120.200 -0.126 0.000 2.171 118 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 118 E C 1.641 178.164 176.600 -0.128 0.000 0.997 118 E CA 1.285 57.614 56.400 -0.118 0.000 0.810 118 E CB -0.114 29.502 29.700 -0.139 0.000 0.738 118 E HN 0.571 nan 8.360 nan 0.000 0.467 119 I N -0.616 119.849 120.570 -0.175 0.000 2.681 119 I HA -0.088 4.082 4.170 -0.000 0.000 0.247 119 I C 2.318 178.357 176.117 -0.130 0.000 1.091 119 I CA 0.854 62.034 61.300 -0.200 0.000 1.442 119 I CB -0.321 37.452 38.000 -0.378 0.000 1.219 119 I HN -0.052 nan 8.210 nan 0.000 0.451 120 T N 0.727 115.213 114.554 -0.114 0.000 2.962 120 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 120 T C 1.364 176.032 174.700 -0.054 0.000 1.088 120 T CA 1.135 63.194 62.100 -0.068 0.000 1.127 120 T CB -0.464 68.372 68.868 -0.054 0.000 0.883 120 T HN 0.676 nan 8.240 nan 0.000 0.493 121 G N 0.936 109.699 108.800 -0.061 0.000 2.256 121 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.272 121 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.272 121 G C -0.301 174.577 174.900 -0.037 0.000 1.076 121 G CA -0.215 44.857 45.100 -0.046 0.000 0.882 121 G HN 0.374 nan 8.290 nan 0.000 0.497 122 L N -0.555 120.643 121.223 -0.041 0.000 2.216 122 L HA 0.653 4.993 4.340 -0.000 0.000 0.260 122 L C 0.311 177.162 176.870 -0.031 0.000 1.036 122 L CA -0.877 53.944 54.840 -0.032 0.000 0.914 122 L CB 0.715 42.757 42.059 -0.030 0.000 1.501 122 L HN 0.148 nan 8.230 nan 0.000 0.485 123 D N 0.786 121.171 120.400 -0.025 0.000 2.277 123 D HA 0.183 4.823 4.640 -0.000 0.000 0.249 123 D C -1.821 174.464 176.300 -0.024 0.000 1.134 123 D CA -1.104 52.883 54.000 -0.022 0.000 0.863 123 D CB 1.826 42.617 40.800 -0.016 0.000 1.143 123 D HN 0.215 nan 8.370 nan 0.000 0.458 124 P HA -0.170 nan 4.420 nan 0.000 0.215 124 P C 1.101 178.390 177.300 -0.019 0.000 1.153 124 P CA 1.043 64.127 63.100 -0.026 0.000 0.853 124 P CB 0.194 31.879 31.700 -0.024 0.000 0.788 125 D N -0.784 119.607 120.400 -0.015 0.000 2.271 125 D HA -0.180 4.460 4.640 -0.000 0.000 0.207 125 D C 1.783 178.076 176.300 -0.011 0.000 0.983 125 D CA 1.026 55.019 54.000 -0.011 0.000 0.878 125 D CB -0.724 40.072 40.800 -0.008 0.000 0.920 125 D HN 0.177 nan 8.370 nan 0.000 0.479 126 L N 0.207 121.422 121.223 -0.014 0.000 2.200 126 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 126 L C 2.273 179.133 176.870 -0.015 0.000 1.072 126 L CA 0.594 55.426 54.840 -0.013 0.000 0.787 126 L CB -0.214 41.837 42.059 -0.014 0.000 0.957 126 L HN -0.150 nan 8.230 nan 0.000 0.459 127 I N -0.218 120.341 120.570 -0.019 0.000 2.264 127 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 127 I C 2.553 178.660 176.117 -0.018 0.000 1.111 127 I CA 1.253 62.541 61.300 -0.020 0.000 1.382 127 I CB -1.107 36.877 38.000 -0.027 0.000 1.060 127 I HN 0.337 nan 8.210 nan 0.000 0.418 128 R N 0.463 120.953 120.500 -0.017 0.000 2.152 128 R HA -0.132 4.208 4.340 -0.000 0.000 0.232 128 R C 1.936 178.227 176.300 -0.015 0.000 1.117 128 R CA 0.787 56.878 56.100 -0.015 0.000 0.981 128 R CB 0.055 30.347 30.300 -0.014 0.000 0.870 128 R HN 0.347 nan 8.270 nan 0.000 0.451 129 E N -0.289 119.903 120.200 -0.013 0.000 2.358 129 E HA -0.062 4.288 4.350 -0.000 0.000 0.195 129 E C 1.746 178.339 176.600 -0.012 0.000 1.010 129 E CA 0.736 57.129 56.400 -0.012 0.000 0.856 129 E CB 0.382 30.077 29.700 -0.009 0.000 0.795 129 E HN 0.172 nan 8.360 nan 0.000 0.504 130 V N 0.188 120.094 119.914 -0.014 0.000 2.795 130 V HA -0.048 4.072 4.120 -0.000 0.000 0.243 130 V C 1.934 178.016 176.094 -0.020 0.000 1.069 130 V CA 0.502 62.792 62.300 -0.016 0.000 1.089 130 V CB 0.143 31.956 31.823 -0.016 0.000 0.756 130 V HN -0.031 nan 8.190 nan 0.000 0.471 131 V N 0.799 120.700 119.914 -0.021 0.000 3.593 131 V HA 0.056 4.176 4.120 -0.000 0.000 0.275 131 V C 1.854 177.933 176.094 -0.026 0.000 1.237 131 V CA 1.236 63.521 62.300 -0.025 0.000 1.194 131 V CB -1.319 30.491 31.823 -0.021 0.000 0.949 131 V HN 0.466 nan 8.190 nan 0.000 0.467 132 R N -0.756 119.731 120.500 -0.023 0.000 2.513 132 R HA 0.332 4.672 4.340 -0.000 0.000 0.245 132 R C 2.171 178.458 176.300 -0.021 0.000 0.908 132 R CA 0.734 56.820 56.100 -0.024 0.000 1.023 132 R CB 0.230 30.518 30.300 -0.020 0.000 1.338 132 R HN 0.427 nan 8.270 nan 0.000 0.575 133 A N 1.556 124.365 122.820 -0.018 0.000 1.873 133 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 133 A C 1.677 179.250 177.584 -0.018 0.000 1.186 133 A CA 1.290 53.319 52.037 -0.014 0.000 0.616 133 A CB -0.007 18.986 19.000 -0.012 0.000 0.823 133 A HN -0.046 nan 8.150 nan 0.000 0.442 134 K N -0.626 119.760 120.400 -0.023 0.000 2.426 134 K HA 0.226 4.545 4.320 -0.000 0.000 0.193 134 K C 1.279 177.861 176.600 -0.031 0.000 1.028 134 K CA 0.241 56.513 56.287 -0.026 0.000 1.047 134 K CB 0.157 32.638 32.500 -0.032 0.000 0.821 134 K HN 0.444 nan 8.250 nan 0.000 0.513 135 I N 0.266 120.816 120.570 -0.034 0.000 3.172 135 I HA -0.064 4.106 4.170 -0.000 0.000 0.278 135 I C 1.719 177.808 176.117 -0.047 0.000 1.174 135 I CA 0.709 61.983 61.300 -0.043 0.000 1.445 135 I CB -0.375 37.598 38.000 -0.046 0.000 1.175 135 I HN -0.028 nan 8.210 nan 0.000 0.447 136 L N -1.094 120.107 121.223 -0.038 0.000 2.470 136 L HA 0.645 4.985 4.340 -0.000 0.000 0.219 136 L C 0.816 177.671 176.870 -0.025 0.000 1.071 136 L CA 0.294 55.113 54.840 -0.036 0.000 0.850 136 L CB -0.497 41.543 42.059 -0.031 0.000 1.040 136 L HN 0.065 nan 8.230 nan 0.000 0.475 137 G N -1.255 107.533 108.800 -0.019 0.000 2.519 137 G HA2 0.435 4.395 3.960 -0.000 0.000 0.292 137 G HA3 0.435 4.395 3.960 -0.000 0.000 0.292 137 G C -1.291 173.605 174.900 -0.006 0.000 1.507 137 G CA -0.305 44.788 45.100 -0.011 0.000 0.806 137 G HN -0.030 nan 8.290 nan 0.000 0.523 138 S N -0.632 115.067 115.700 -0.002 0.000 2.606 138 S HA 0.422 4.892 4.470 -0.000 0.000 0.257 138 S C 2.031 176.637 174.600 0.011 0.000 1.327 138 S CA 0.351 58.552 58.200 0.002 0.000 0.984 138 S CB 1.051 64.253 63.200 0.004 0.000 0.941 138 S HN 1.640 nan 8.310 nan 0.000 0.576 139 A N 0.988 123.815 122.820 0.012 0.000 2.245 139 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 139 A C 2.019 179.634 177.584 0.052 0.000 1.171 139 A CA 1.584 53.635 52.037 0.023 0.000 0.688 139 A CB -0.723 18.281 19.000 0.007 0.000 0.781 139 A HN 0.823 nan 8.150 nan 0.000 0.479 140 R N -0.852 119.675 120.500 0.045 0.000 2.115 140 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 140 R C 1.580 177.916 176.300 0.061 0.000 1.111 140 R CA 1.454 57.594 56.100 0.068 0.000 0.976 140 R CB -0.954 29.370 30.300 0.040 0.000 0.870 140 R HN 0.265 nan 8.270 nan 0.000 0.445 141 V N 1.640 121.575 119.914 0.035 0.000 2.221 141 V HA -0.153 3.967 4.120 -0.000 0.000 0.242 141 V C 2.442 178.551 176.094 0.026 0.000 1.041 141 V CA 1.516 63.826 62.300 0.018 0.000 0.995 141 V CB -0.587 31.240 31.823 0.007 0.000 0.635 141 V HN 0.259 nan 8.190 nan 0.000 0.448 142 R N -0.783 119.738 120.500 0.036 0.000 2.316 142 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 142 R C 2.025 178.377 176.300 0.086 0.000 1.137 142 R CA 1.425 57.550 56.100 0.043 0.000 1.012 142 R CB -0.796 29.525 30.300 0.036 0.000 0.859 142 R HN 0.794 nan 8.270 nan 0.000 0.474 143 H N -0.352 118.713 119.070 -0.008 0.000 2.276 143 H HA 0.097 4.653 4.556 -0.000 0.000 0.324 143 H C 2.116 177.440 175.328 -0.006 0.000 1.093 143 H CA 0.627 56.671 56.048 -0.007 0.000 1.539 143 H CB 0.025 29.783 29.762 -0.006 0.000 1.479 143 H HN -0.049 nan 8.280 nan 0.000 0.582 144 I N 1.259 121.526 120.570 -0.506 0.000 2.099 144 I HA -0.205 3.965 4.170 -0.000 0.000 0.239 144 I C -0.418 175.562 176.117 -0.229 0.000 1.066 144 I CA 1.193 62.184 61.300 -0.514 0.000 1.324 144 I CB -1.286 36.545 38.000 -0.281 0.000 1.037 144 I HN 0.381 nan 8.210 nan 0.000 0.401 145 P HA -0.120 nan 4.420 nan 0.000 0.205 145 P C 0.514 177.779 177.300 -0.058 0.000 1.181 145 P CA 1.179 64.238 63.100 -0.069 0.000 0.933 145 P CB -0.276 31.401 31.700 -0.039 0.000 0.775 146 G N -0.163 108.615 108.800 -0.036 0.000 2.319 146 G HA2 0.444 4.404 3.960 -0.000 0.000 0.308 146 G HA3 0.444 4.404 3.960 -0.000 0.000 0.308 146 G C -0.246 174.646 174.900 -0.013 0.000 1.117 146 G CA -0.504 44.583 45.100 -0.021 0.000 0.903 146 G HN 0.066 nan 8.290 nan 0.000 0.436 147 L N 1.187 122.401 121.223 -0.015 0.000 2.473 147 L HA 0.023 4.363 4.340 -0.000 0.000 0.280 147 L C 1.770 178.672 176.870 0.053 0.000 1.266 147 L CA -0.004 54.844 54.840 0.013 0.000 0.824 147 L CB 0.517 42.581 42.059 0.008 0.000 1.091 147 L HN 0.425 nan 8.230 nan 0.000 0.534 148 K N 1.900 122.358 120.400 0.097 0.000 2.979 148 K HA -0.135 4.185 4.320 -0.000 0.000 0.250 148 K C 1.032 177.655 176.600 0.039 0.000 1.038 148 K CA 0.205 56.540 56.287 0.080 0.000 1.121 148 K CB -0.055 32.495 32.500 0.082 0.000 1.173 148 K HN 0.452 nan 8.250 nan 0.000 0.271 149 E N 0.499 120.716 120.200 0.028 0.000 2.107 149 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 149 E C 0.097 176.704 176.600 0.012 0.000 0.982 149 E CA 0.936 57.346 56.400 0.016 0.000 0.809 149 E CB 0.230 29.936 29.700 0.011 0.000 0.756 149 E HN 0.497 nan 8.360 nan 0.000 0.459 150 T N -1.674 112.889 114.554 0.015 0.000 2.932 150 T HA 0.551 4.901 4.350 -0.000 0.000 0.289 150 T C 0.396 175.101 174.700 0.008 0.000 1.039 150 T CA -0.820 61.285 62.100 0.009 0.000 1.024 150 T CB 1.447 70.319 68.868 0.007 0.000 1.090 150 T HN -0.009 nan 8.240 nan 0.000 0.496 151 L N 3.256 124.479 121.223 -0.000 0.000 2.454 151 L HA 0.146 4.486 4.340 -0.000 0.000 0.284 151 L C 1.058 177.923 176.870 -0.008 0.000 1.139 151 L CA -0.552 54.283 54.840 -0.008 0.000 0.911 151 L CB -0.096 41.957 42.059 -0.011 0.000 1.262 151 L HN 0.754 nan 8.230 nan 0.000 0.453 152 D N 2.986 123.380 120.400 -0.009 0.000 2.242 152 D HA -0.217 4.422 4.640 -0.000 0.000 0.190 152 D C -0.767 175.526 176.300 -0.011 0.000 1.012 152 D CA 1.872 55.868 54.000 -0.006 0.000 0.875 152 D CB -0.891 39.898 40.800 -0.019 0.000 0.922 152 D HN 0.452 nan 8.370 nan 0.000 0.448 153 P HA 0.026 nan 4.420 nan 0.000 0.203 153 P C 1.406 178.698 177.300 -0.013 0.000 1.206 153 P CA 0.483 63.573 63.100 -0.016 0.000 0.896 153 P CB 0.123 31.810 31.700 -0.021 0.000 0.728 154 K N -0.153 120.239 120.400 -0.014 0.000 2.034 154 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 154 K C 2.090 178.685 176.600 -0.009 0.000 1.051 154 K CA 2.453 58.734 56.287 -0.011 0.000 0.931 154 K CB -1.456 31.037 32.500 -0.011 0.000 0.715 154 K HN 0.004 nan 8.250 nan 0.000 0.446 155 T N -0.010 114.539 114.554 -0.009 0.000 2.635 155 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 155 T C 1.747 176.443 174.700 -0.007 0.000 1.040 155 T CA 1.720 63.816 62.100 -0.007 0.000 1.156 155 T CB -0.593 68.271 68.868 -0.005 0.000 0.863 155 T HN 0.142 nan 8.240 nan 0.000 0.430 156 V N 1.359 121.269 119.914 -0.007 0.000 2.407 156 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 156 V C 2.244 178.332 176.094 -0.010 0.000 1.055 156 V CA 1.880 64.175 62.300 -0.008 0.000 1.049 156 V CB -0.468 31.350 31.823 -0.008 0.000 0.662 156 V HN 0.549 nan 8.190 nan 0.000 0.455 157 E N -0.668 119.526 120.200 -0.010 0.000 2.347 157 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 157 E C 2.064 178.660 176.600 -0.008 0.000 1.008 157 E CA 0.827 57.222 56.400 -0.010 0.000 0.852 157 E CB 0.045 29.739 29.700 -0.009 0.000 0.783 157 E HN 0.725 nan 8.360 nan 0.000 0.505 158 E N 0.833 121.029 120.200 -0.007 0.000 2.015 158 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 158 E C 2.276 178.873 176.600 -0.006 0.000 0.991 158 E CA 0.774 57.170 56.400 -0.006 0.000 0.802 158 E CB -0.173 29.523 29.700 -0.006 0.000 0.759 158 E HN 0.289 nan 8.360 nan 0.000 0.447 159 I N 1.930 122.496 120.570 -0.008 0.000 2.118 159 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 159 I C 2.492 178.603 176.117 -0.010 0.000 1.070 159 I CA 1.371 62.666 61.300 -0.009 0.000 1.327 159 I CB -0.418 37.575 38.000 -0.012 0.000 1.034 159 I HN 0.081 nan 8.210 nan 0.000 0.405 160 D N 0.415 120.807 120.400 -0.013 0.000 2.218 160 D HA -0.215 4.425 4.640 -0.000 0.000 0.204 160 D C 2.116 178.411 176.300 -0.009 0.000 0.976 160 D CA 1.273 55.263 54.000 -0.017 0.000 0.853 160 D CB 0.098 40.885 40.800 -0.023 0.000 0.939 160 D HN 0.295 nan 8.370 nan 0.000 0.481 161 Q N 0.228 120.026 119.800 -0.004 0.000 2.230 161 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 161 Q C 1.843 177.848 176.000 0.008 0.000 0.963 161 Q CA 0.921 56.725 55.803 0.002 0.000 0.866 161 Q CB 0.093 28.832 28.738 0.001 0.000 0.931 161 Q HN 0.112 nan 8.270 nan 0.000 0.452 162 K N -0.822 119.582 120.400 0.006 0.000 2.400 162 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 162 K C 1.355 177.968 176.600 0.021 0.000 1.033 162 K CA 0.030 56.325 56.287 0.012 0.000 1.021 162 K CB 0.289 32.791 32.500 0.004 0.000 0.808 162 K HN 0.201 nan 8.250 nan 0.000 0.505 163 L N 0.410 121.642 121.223 0.015 0.000 2.127 163 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 163 L C 1.880 178.774 176.870 0.040 0.000 1.080 163 L CA 1.202 56.056 54.840 0.023 0.000 0.768 163 L CB -0.082 41.974 42.059 -0.005 0.000 0.924 163 L HN 0.067 nan 8.230 nan 0.000 0.444 164 K N -0.118 120.298 120.400 0.027 0.000 2.097 164 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 164 K C 2.246 178.879 176.600 0.054 0.000 1.050 164 K CA 1.533 57.844 56.287 0.039 0.000 0.938 164 K CB -0.176 32.337 32.500 0.023 0.000 0.718 164 K HN 0.328 nan 8.250 nan 0.000 0.442 165 S N 1.940 117.669 115.700 0.048 0.000 2.368 165 S HA -0.116 4.354 4.470 -0.000 0.000 0.225 165 S C 1.020 175.666 174.600 0.078 0.000 1.030 165 S CA 0.430 58.661 58.200 0.052 0.000 0.999 165 S CB -0.916 62.310 63.200 0.043 0.000 0.844 165 S HN 0.174 nan 8.310 nan 0.000 0.459 166 L N 3.190 124.476 121.223 0.106 0.000 2.737 166 L HA 0.083 4.423 4.340 -0.000 0.000 0.279 166 L C -2.205 174.750 176.870 0.143 0.000 1.200 166 L CA -1.133 53.815 54.840 0.181 0.000 0.952 166 L CB -0.799 41.392 42.059 0.220 0.000 1.240 166 L HN 0.120 nan 8.230 nan 0.000 0.486 167 P HA -0.037 nan 4.420 nan 0.000 0.270 167 P C 0.583 177.831 177.300 -0.086 0.000 1.221 167 P CA -0.308 62.776 63.100 -0.027 0.000 0.788 167 P CB 0.446 32.096 31.700 -0.083 0.000 0.904 168 K N 1.362 121.712 120.400 -0.084 0.000 2.127 168 K HA -0.300 4.020 4.320 -0.000 0.000 0.222 168 K C 1.529 178.055 176.600 -0.123 0.000 1.034 168 K CA 2.427 58.659 56.287 -0.092 0.000 0.955 168 K CB -1.198 31.246 32.500 -0.094 0.000 0.786 168 K HN 0.579 nan 8.250 nan 0.000 0.465 169 E N 0.448 120.528 120.200 -0.200 0.000 2.001 169 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 169 E C 2.104 178.657 176.600 -0.078 0.000 1.002 169 E CA 1.610 57.890 56.400 -0.200 0.000 0.819 169 E CB -1.093 28.461 29.700 -0.245 0.000 0.769 169 E HN 0.442 nan 8.360 nan 0.000 0.454 170 H N 0.758 119.914 119.070 0.143 0.000 2.390 170 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 170 H C 1.980 177.441 175.328 0.222 0.000 1.106 170 H CA 1.694 57.918 56.048 0.293 0.000 1.297 170 H CB -0.500 29.378 29.762 0.193 0.000 1.375 170 H HN 0.139 nan 8.280 nan 0.000 0.509 171 K N 1.454 121.987 120.400 0.222 0.000 2.044 171 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 171 K C 2.381 179.153 176.600 0.287 0.000 1.049 171 K CA 1.502 57.922 56.287 0.222 0.000 0.927 171 K CB -0.169 32.419 32.500 0.146 0.000 0.713 171 K HN 0.164 nan 8.250 nan 0.000 0.443 172 R N -0.768 119.778 120.500 0.077 0.000 2.113 172 R HA -0.239 4.101 4.340 -0.000 0.000 0.244 172 R C 2.107 178.430 176.300 0.039 0.000 1.142 172 R CA 2.207 58.282 56.100 -0.043 0.000 0.953 172 R CB -0.654 29.501 30.300 -0.241 0.000 0.860 172 R HN 0.400 nan 8.270 nan 0.000 0.438 173 Y N 0.773 121.153 120.300 0.133 0.000 2.053 173 Y HA -0.324 4.226 4.550 -0.000 0.000 0.277 173 Y C 2.546 178.500 175.900 0.089 0.000 1.159 173 Y CA 1.729 59.890 58.100 0.101 0.000 1.125 173 Y CB -0.396 38.120 38.460 0.094 0.000 0.969 173 Y HN 0.142 nan 8.280 nan 0.000 0.492 174 L N -0.349 121.026 121.223 0.253 0.000 2.021 174 L HA -0.370 3.970 4.340 -0.000 0.000 0.215 174 L C 2.460 179.340 176.870 0.017 0.000 1.074 174 L CA 1.781 56.670 54.840 0.083 0.000 0.760 174 L CB -0.541 41.512 42.059 -0.010 0.000 0.889 174 L HN 0.483 nan 8.230 nan 0.000 0.433 175 H N -0.482 118.616 119.070 0.046 0.000 2.387 175 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 175 H C 2.334 177.673 175.328 0.019 0.000 1.090 175 H CA 1.820 57.880 56.048 0.019 0.000 1.332 175 H CB 0.010 29.772 29.762 0.000 0.000 1.386 175 H HN 0.467 nan 8.280 nan 0.000 0.516 176 I N 0.797 121.461 120.570 0.155 0.000 2.113 176 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 176 I C 2.955 179.117 176.117 0.074 0.000 1.070 176 I CA 0.967 62.327 61.300 0.100 0.000 1.332 176 I CB -0.472 37.598 38.000 0.118 0.000 1.044 176 I HN 0.153 nan 8.210 nan 0.000 0.402 177 A N 0.874 123.744 122.820 0.084 0.000 1.892 177 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 177 A C 2.424 180.017 177.584 0.015 0.000 1.188 177 A CA 1.571 53.635 52.037 0.046 0.000 0.631 177 A CB -0.567 18.459 19.000 0.044 0.000 0.822 177 A HN 0.278 nan 8.150 nan 0.000 0.447 178 R N -0.622 119.881 120.500 0.005 0.000 2.080 178 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 178 R C 2.109 178.402 176.300 -0.012 0.000 1.137 178 R CA 1.720 57.810 56.100 -0.018 0.000 0.943 178 R CB -0.756 29.518 30.300 -0.043 0.000 0.846 178 R HN 0.811 nan 8.270 nan 0.000 0.431 179 E N -0.422 119.783 120.200 0.008 0.000 2.268 179 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 179 E C 1.805 178.405 176.600 -0.001 0.000 0.995 179 E CA 0.858 57.262 56.400 0.007 0.000 0.836 179 E CB -0.064 29.652 29.700 0.027 0.000 0.763 179 E HN 0.441 nan 8.360 nan 0.000 0.491 180 G N 0.903 109.702 108.800 -0.002 0.000 2.404 180 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.214 180 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.214 180 G C 1.497 176.384 174.900 -0.022 0.000 1.189 180 G CA 0.339 45.432 45.100 -0.012 0.000 0.789 180 G HN 0.160 nan 8.290 nan 0.000 0.533 181 E N 1.140 121.325 120.200 -0.025 0.000 2.130 181 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 181 E C 2.809 179.379 176.600 -0.051 0.000 0.998 181 E CA 1.203 57.582 56.400 -0.035 0.000 0.806 181 E CB -0.489 29.190 29.700 -0.035 0.000 0.738 181 E HN 0.279 nan 8.360 nan 0.000 0.459 182 A N 1.225 124.010 122.820 -0.059 0.000 1.841 182 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 182 A C 2.507 180.047 177.584 -0.073 0.000 1.199 182 A CA 2.850 54.820 52.037 -0.112 0.000 0.621 182 A CB -1.101 17.846 19.000 -0.089 0.000 0.835 182 A HN 0.349 nan 8.150 nan 0.000 0.445 183 A N -0.371 122.456 122.820 0.012 0.000 1.948 183 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 183 A C 2.136 179.735 177.584 0.026 0.000 1.177 183 A CA 2.376 54.453 52.037 0.067 0.000 0.636 183 A CB -0.536 18.468 19.000 0.008 0.000 0.815 183 A HN 0.626 nan 8.150 nan 0.000 0.449 184 R N -0.321 120.167 120.500 -0.021 0.000 2.147 184 R HA -0.185 4.155 4.340 -0.000 0.000 0.225 184 R C 2.285 178.570 176.300 -0.025 0.000 1.120 184 R CA 2.200 58.276 56.100 -0.040 0.000 0.891 184 R CB -0.567 29.709 30.300 -0.040 0.000 0.822 184 R HN 0.492 nan 8.270 nan 0.000 0.433 185 Q N -0.358 119.425 119.800 -0.028 0.000 2.248 185 Q HA -0.221 4.119 4.340 -0.000 0.000 0.208 185 Q C 2.081 178.102 176.000 0.035 0.000 0.984 185 Q CA 1.469 57.260 55.803 -0.020 0.000 0.875 185 Q CB -0.502 28.204 28.738 -0.054 0.000 0.910 185 Q HN 0.543 nan 8.270 nan 0.000 0.433 186 H N 0.776 119.822 119.070 -0.040 0.000 2.261 186 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 186 H C 2.276 177.572 175.328 -0.053 0.000 1.067 186 H CA 1.022 57.048 56.048 -0.037 0.000 1.297 186 H CB -0.503 29.235 29.762 -0.040 0.000 1.377 186 H HN 0.129 nan 8.280 nan 0.000 0.492 187 L N 0.033 121.278 121.223 0.037 0.000 2.051 187 L HA -0.251 4.089 4.340 -0.000 0.000 0.214 187 L C 2.407 179.243 176.870 -0.056 0.000 1.076 187 L CA 0.811 55.592 54.840 -0.098 0.000 0.758 187 L CB -0.385 41.522 42.059 -0.253 0.000 0.890 187 L HN 0.242 nan 8.230 nan 0.000 0.433 188 I N 0.113 120.670 120.570 -0.021 0.000 2.053 188 I HA -0.365 3.805 4.170 -0.000 0.000 0.236 188 I C 2.474 178.618 176.117 0.045 0.000 1.038 188 I CA 1.840 63.150 61.300 0.018 0.000 1.304 188 I CB -1.297 36.715 38.000 0.020 0.000 1.023 188 I HN 0.386 nan 8.210 nan 0.000 0.395 189 E N 0.650 120.890 120.200 0.067 0.000 2.253 189 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 189 E C 2.027 178.670 176.600 0.072 0.000 1.014 189 E CA 1.411 57.863 56.400 0.088 0.000 0.823 189 E CB -0.245 29.523 29.700 0.114 0.000 0.736 189 E HN 0.575 nan 8.360 nan 0.000 0.478 190 A N 0.885 123.732 122.820 0.046 0.000 2.168 190 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 190 A C 0.823 178.440 177.584 0.055 0.000 1.152 190 A CA 0.556 52.611 52.037 0.031 0.000 0.716 190 A CB 0.173 19.167 19.000 -0.010 0.000 0.794 190 A HN 0.133 nan 8.150 nan 0.000 0.465 191 N N -0.537 118.202 118.700 0.066 0.000 2.700 191 N HA 0.323 5.063 4.740 -0.000 0.000 0.242 191 N C -0.400 175.121 175.510 0.019 0.000 1.541 191 N CA 0.013 53.109 53.050 0.076 0.000 0.764 191 N CB 1.040 39.640 38.487 0.189 0.000 1.319 191 N HN 0.237 nan 8.380 nan 0.000 0.518 192 L N -0.366 120.825 121.223 -0.053 0.000 2.577 192 L HA 0.260 4.600 4.340 -0.000 0.000 0.225 192 L C 2.403 179.083 176.870 -0.317 0.000 1.053 192 L CA 0.009 54.733 54.840 -0.194 0.000 0.866 192 L CB 0.129 42.056 42.059 -0.220 0.000 1.132 192 L HN 0.181 nan 8.230 nan 0.000 0.486 193 R N 0.715 121.098 120.500 -0.196 0.000 2.091 193 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 193 R C 2.205 178.456 176.300 -0.081 0.000 1.136 193 R CA 1.349 57.375 56.100 -0.123 0.000 0.959 193 R CB -0.113 30.191 30.300 0.007 0.000 0.856 193 R HN 0.224 nan 8.270 nan 0.000 0.437 194 L N 1.058 122.251 121.223 -0.051 0.000 2.191 194 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 194 L C 2.128 178.971 176.870 -0.044 0.000 1.103 194 L CA 1.345 56.170 54.840 -0.025 0.000 0.769 194 L CB -0.517 41.538 42.059 -0.007 0.000 0.908 194 L HN 0.120 nan 8.230 nan 0.000 0.438 195 V N -1.166 118.691 119.914 -0.096 0.000 2.283 195 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 195 V C 2.598 178.639 176.094 -0.090 0.000 1.039 195 V CA 1.320 63.557 62.300 -0.105 0.000 1.016 195 V CB -0.491 31.232 31.823 -0.166 0.000 0.650 195 V HN 0.187 nan 8.190 nan 0.000 0.449 196 V N 1.371 121.201 119.914 -0.140 0.000 2.407 196 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 196 V C 2.813 178.973 176.094 0.110 0.000 1.055 196 V CA 2.272 64.555 62.300 -0.028 0.000 1.049 196 V CB -0.962 30.864 31.823 0.005 0.000 0.662 196 V HN 0.767 nan 8.190 nan 0.000 0.455 197 S N 0.170 115.905 115.700 0.059 0.000 2.383 197 S HA -0.181 4.289 4.470 -0.000 0.000 0.229 197 S C 1.922 176.567 174.600 0.074 0.000 1.030 197 S CA 1.865 60.107 58.200 0.070 0.000 1.002 197 S CB -0.593 62.631 63.200 0.040 0.000 0.829 197 S HN 0.565 nan 8.310 nan 0.000 0.467 198 I N 2.129 122.740 120.570 0.069 0.000 2.235 198 I HA -0.015 4.155 4.170 -0.000 0.000 0.241 198 I C 3.152 179.378 176.117 0.182 0.000 1.085 198 I CA 0.868 62.229 61.300 0.102 0.000 1.378 198 I CB -0.843 37.225 38.000 0.114 0.000 1.076 198 I HN 0.411 nan 8.210 nan 0.000 0.415 199 A N 1.187 124.105 122.820 0.163 0.000 1.958 199 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 199 A C 2.226 180.030 177.584 0.367 0.000 1.178 199 A CA 1.974 54.126 52.037 0.192 0.000 0.642 199 A CB -0.646 18.307 19.000 -0.078 0.000 0.816 199 A HN 0.368 nan 8.150 nan 0.000 0.453 200 K N -0.604 120.048 120.400 0.420 0.000 2.360 200 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 200 K C 1.474 178.140 176.600 0.110 0.000 1.046 200 K CA 1.262 57.743 56.287 0.324 0.000 0.940 200 K CB -0.055 32.550 32.500 0.176 0.000 0.748 200 K HN 0.406 nan 8.250 nan 0.000 0.465 201 K N -0.552 119.867 120.400 0.031 0.000 2.374 201 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 201 K C 0.363 176.800 176.600 -0.270 0.000 1.023 201 K CA 0.331 56.526 56.287 -0.153 0.000 1.103 201 K CB 0.528 32.868 32.500 -0.267 0.000 0.848 201 K HN 0.185 nan 8.250 nan 0.000 0.528 202 Y N 0.337 120.671 120.300 0.056 0.000 2.507 202 Y HA 0.043 4.593 4.550 -0.000 0.000 0.254 202 Y C 1.657 177.591 175.900 0.057 0.000 1.171 202 Y CA -0.238 57.883 58.100 0.035 0.000 1.238 202 Y CB 0.335 38.802 38.460 0.012 0.000 1.148 202 Y HN -0.036 nan 8.280 nan 0.000 0.525 203 T N 0.194 114.860 114.554 0.187 0.000 1.993 203 T HA -0.344 4.006 4.350 -0.000 0.000 0.146 203 T C 2.239 177.010 174.700 0.118 0.000 1.952 203 T CA 1.893 64.090 62.100 0.162 0.000 1.122 203 T CB -0.973 67.943 68.868 0.079 0.000 0.869 203 T HN 0.593 nan 8.240 nan 0.000 0.372 204 G N 1.398 110.240 108.800 0.070 0.000 2.659 204 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 204 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 204 G C 1.468 176.402 174.900 0.058 0.000 1.105 204 G CA 0.711 45.843 45.100 0.053 0.000 0.727 204 G HN 0.421 nan 8.290 nan 0.000 0.583 205 R N 0.080 120.629 120.500 0.082 0.000 2.204 205 R HA -0.137 4.203 4.340 -0.000 0.000 0.253 205 R C 1.948 178.279 176.300 0.053 0.000 1.172 205 R CA 1.391 57.539 56.100 0.080 0.000 0.994 205 R CB -0.392 29.985 30.300 0.128 0.000 0.874 205 R HN 0.618 nan 8.270 nan 0.000 0.462 206 G N -1.318 107.513 108.800 0.050 0.000 2.789 206 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.218 206 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.218 206 G C -0.133 174.786 174.900 0.032 0.000 0.980 206 G CA -0.595 44.525 45.100 0.034 0.000 0.848 206 G HN 0.107 nan 8.290 nan 0.000 0.591 207 L N 0.079 121.328 121.223 0.044 0.000 2.251 207 L HA 0.752 5.092 4.340 -0.000 0.000 0.244 207 L C 0.406 177.313 176.870 0.062 0.000 1.095 207 L CA -1.194 53.669 54.840 0.038 0.000 0.910 207 L CB 1.678 43.749 42.059 0.020 0.000 1.516 207 L HN 0.070 nan 8.230 nan 0.000 0.429 208 S N -0.311 115.424 115.700 0.057 0.000 2.632 208 S HA 0.196 4.666 4.470 -0.000 0.000 0.271 208 S C 0.312 174.991 174.600 0.131 0.000 1.260 208 S CA -0.468 57.784 58.200 0.088 0.000 1.010 208 S CB 1.045 64.281 63.200 0.059 0.000 0.965 208 S HN 0.500 nan 8.310 nan 0.000 0.534 209 F N 1.075 121.044 119.950 0.033 0.000 2.407 209 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 209 F C 1.270 177.098 175.800 0.046 0.000 1.097 209 F CA 1.071 59.096 58.000 0.042 0.000 1.422 209 F CB -0.313 38.713 39.000 0.043 0.000 1.067 209 F HN 0.474 nan 8.300 nan 0.000 0.539 210 L N -0.568 120.633 121.223 -0.037 0.000 2.084 210 L HA -0.111 4.229 4.340 -0.000 0.000 0.202 210 L C 2.263 179.063 176.870 -0.117 0.000 1.074 210 L CA 1.065 55.835 54.840 -0.117 0.000 0.757 210 L CB -0.827 41.234 42.059 0.003 0.000 0.918 210 L HN -0.070 nan 8.230 nan 0.000 0.444 211 D N 0.476 120.845 120.400 -0.052 0.000 2.133 211 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 211 D C 2.353 178.606 176.300 -0.079 0.000 0.997 211 D CA 1.405 55.377 54.000 -0.048 0.000 0.840 211 D CB -0.109 40.679 40.800 -0.020 0.000 0.947 211 D HN 0.226 nan 8.370 nan 0.000 0.452 212 L N 0.484 121.652 121.223 -0.092 0.000 2.012 212 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 212 L C 2.675 179.449 176.870 -0.161 0.000 1.073 212 L CA 0.739 55.515 54.840 -0.107 0.000 0.748 212 L CB -0.313 41.714 42.059 -0.055 0.000 0.891 212 L HN 0.040 nan 8.230 nan 0.000 0.431 213 I N -0.892 119.521 120.570 -0.261 0.000 2.208 213 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 213 I C 2.801 178.825 176.117 -0.155 0.000 1.097 213 I CA 1.106 62.245 61.300 -0.269 0.000 1.363 213 I CB -0.240 37.533 38.000 -0.378 0.000 1.051 213 I HN 0.406 nan 8.210 nan 0.000 0.413 214 Q N 0.503 120.235 119.800 -0.114 0.000 1.975 214 Q HA -0.219 4.121 4.340 -0.000 0.000 0.205 214 Q C 2.102 178.059 176.000 -0.072 0.000 0.990 214 Q CA 1.476 57.237 55.803 -0.070 0.000 0.845 214 Q CB -0.551 28.158 28.738 -0.048 0.000 0.913 214 Q HN 0.425 nan 8.270 nan 0.000 0.420 215 E N -0.124 120.030 120.200 -0.077 0.000 2.095 215 E HA -0.225 4.125 4.350 -0.000 0.000 0.212 215 E C 1.950 178.500 176.600 -0.084 0.000 1.044 215 E CA 1.683 58.035 56.400 -0.079 0.000 0.857 215 E CB -0.786 28.854 29.700 -0.100 0.000 0.764 215 E HN 0.561 nan 8.360 nan 0.000 0.462 216 G N 1.742 110.479 108.800 -0.104 0.000 2.475 216 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.220 216 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.220 216 G C 1.446 176.303 174.900 -0.071 0.000 1.125 216 G CA 0.997 46.039 45.100 -0.096 0.000 0.755 216 G HN 0.180 nan 8.290 nan 0.000 0.565 217 N N 0.410 119.067 118.700 -0.071 0.000 2.080 217 N HA -0.119 4.621 4.740 -0.000 0.000 0.189 217 N C 2.241 177.736 175.510 -0.025 0.000 1.036 217 N CA 1.377 54.398 53.050 -0.048 0.000 0.846 217 N CB -0.597 37.865 38.487 -0.042 0.000 1.015 217 N HN 0.577 nan 8.380 nan 0.000 0.423 218 Q N 0.819 120.602 119.800 -0.029 0.000 2.308 218 Q HA -0.098 4.242 4.340 -0.000 0.000 0.209 218 Q C 1.736 177.733 176.000 -0.005 0.000 0.985 218 Q CA 1.699 57.491 55.803 -0.017 0.000 0.881 218 Q CB -0.276 28.449 28.738 -0.023 0.000 0.917 218 Q HN 0.361 nan 8.270 nan 0.000 0.443 219 G N 0.680 109.474 108.800 -0.010 0.000 2.394 219 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 219 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 219 G C 1.250 176.177 174.900 0.045 0.000 1.165 219 G CA 0.581 45.695 45.100 0.024 0.000 0.784 219 G HN 0.363 nan 8.290 nan 0.000 0.535 220 L N 0.728 121.966 121.223 0.024 0.000 2.109 220 L HA 0.185 4.525 4.340 -0.000 0.000 0.207 220 L C 2.725 179.635 176.870 0.066 0.000 1.086 220 L CA 0.977 55.854 54.840 0.062 0.000 0.760 220 L CB -0.213 41.895 42.059 0.082 0.000 0.910 220 L HN 0.236 nan 8.230 nan 0.000 0.437 221 I N -0.912 119.670 120.570 0.021 0.000 2.163 221 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 221 I C 2.655 178.742 176.117 -0.050 0.000 1.085 221 I CA 1.475 62.773 61.300 -0.004 0.000 1.347 221 I CB -0.580 37.414 38.000 -0.011 0.000 1.044 221 I HN 0.265 nan 8.210 nan 0.000 0.408 222 R N 1.186 121.637 120.500 -0.082 0.000 2.127 222 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 222 R C 2.321 178.311 176.300 -0.517 0.000 1.134 222 R CA 1.538 57.515 56.100 -0.205 0.000 0.975 222 R CB -0.163 30.087 30.300 -0.084 0.000 0.865 222 R HN 0.418 nan 8.270 nan 0.000 0.447 223 A N -0.053 122.512 122.820 -0.426 0.000 1.929 223 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 223 A C 2.093 179.730 177.584 0.088 0.000 1.176 223 A CA 1.067 52.781 52.037 -0.537 0.000 0.628 223 A CB -0.098 18.753 19.000 -0.247 0.000 0.816 223 A HN 0.204 nan 8.150 nan 0.000 0.444 224 V N 0.044 120.052 119.914 0.156 0.000 2.809 224 V HA -0.182 3.938 4.120 -0.000 0.000 0.256 224 V C 2.180 178.308 176.094 0.056 0.000 1.080 224 V CA 1.848 64.203 62.300 0.091 0.000 1.102 224 V CB -0.787 30.994 31.823 -0.070 0.000 0.705 224 V HN 0.718 nan 8.190 nan 0.000 0.475 225 E N -0.024 120.153 120.200 -0.038 0.000 2.409 225 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 225 E C 1.839 178.429 176.600 -0.018 0.000 1.024 225 E CA 0.704 57.070 56.400 -0.056 0.000 0.861 225 E CB 0.236 29.862 29.700 -0.123 0.000 0.788 225 E HN 0.452 nan 8.360 nan 0.000 0.521 226 K N -0.764 119.659 120.400 0.039 0.000 2.462 226 K HA 0.046 4.366 4.320 -0.000 0.000 0.201 226 K C 0.150 176.926 176.600 0.293 0.000 1.268 226 K CA -0.298 56.094 56.287 0.175 0.000 0.933 226 K CB -0.162 32.485 32.500 0.244 0.000 1.162 226 K HN -0.007 nan 8.250 nan 0.000 0.527 227 F N 3.874 123.949 119.950 0.208 0.000 2.568 227 F HA -0.191 4.336 4.527 -0.000 0.000 0.394 227 F C 0.002 175.814 175.800 0.019 0.000 1.032 227 F CA 0.593 58.656 58.000 0.104 0.000 1.242 227 F CB 0.225 39.369 39.000 0.239 0.000 0.966 227 F HN 0.009 nan 8.300 nan 0.000 0.560 228 E N 6.279 126.093 120.200 -0.645 0.000 2.182 228 E HA 0.094 4.444 4.350 -0.000 0.000 0.258 228 E C -0.297 175.867 176.600 -0.726 0.000 0.879 228 E CA -0.493 55.638 56.400 -0.449 0.000 0.754 228 E CB 0.585 30.112 29.700 -0.289 0.000 1.162 228 E HN 0.617 nan 8.360 nan 0.000 0.419 229 Y N 2.756 122.652 120.300 -0.672 0.000 2.373 229 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 229 Y C 1.306 176.978 175.900 -0.380 0.000 1.129 229 Y CA 0.484 58.253 58.100 -0.551 0.000 1.226 229 Y CB -0.427 37.871 38.460 -0.271 0.000 1.000 229 Y HN 0.223 nan 8.280 nan 0.000 0.549 230 K N 1.118 121.072 120.400 -0.743 0.000 2.173 230 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 230 K C 0.340 176.716 176.600 -0.373 0.000 1.046 230 K CA 1.560 57.478 56.287 -0.615 0.000 0.929 230 K CB -0.265 31.962 32.500 -0.456 0.000 0.720 230 K HN 0.363 nan 8.250 nan 0.000 0.453 231 R N 1.587 121.847 120.500 -0.399 0.000 2.235 231 R HA 0.155 4.495 4.340 -0.000 0.000 0.338 231 R C 0.626 176.664 176.300 -0.437 0.000 1.087 231 R CA -0.470 55.432 56.100 -0.330 0.000 0.948 231 R CB 0.948 31.065 30.300 -0.304 0.000 1.099 231 R HN -0.001 nan 8.270 nan 0.000 0.483 232 R N 3.766 124.155 120.500 -0.186 0.000 2.261 232 R HA -0.260 4.080 4.340 -0.000 0.000 0.241 232 R C 0.272 176.520 176.300 -0.087 0.000 1.113 232 R CA 1.992 58.037 56.100 -0.092 0.000 0.908 232 R CB -1.097 29.218 30.300 0.025 0.000 0.938 232 R HN 0.598 nan 8.270 nan 0.000 0.427 233 F N 2.090 122.071 119.950 0.052 0.000 2.537 233 F HA -0.027 4.500 4.527 -0.000 0.000 0.402 233 F C 0.581 176.539 175.800 0.264 0.000 1.005 233 F CA -0.324 57.752 58.000 0.126 0.000 1.203 233 F CB -0.291 38.775 39.000 0.111 0.000 0.955 233 F HN 0.269 nan 8.300 nan 0.000 0.547 234 K N 3.930 124.558 120.400 0.381 0.000 2.156 234 K HA 0.131 4.451 4.320 -0.000 0.000 0.242 234 K C 0.362 177.303 176.600 0.569 0.000 1.033 234 K CA -0.327 56.240 56.287 0.466 0.000 0.878 234 K CB 0.212 32.895 32.500 0.305 0.000 1.057 234 K HN 0.668 nan 8.250 nan 0.000 0.505 235 F N 0.591 120.589 119.950 0.079 0.000 2.407 235 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 235 F C 2.429 178.235 175.800 0.011 0.000 1.097 235 F CA 1.181 58.962 58.000 -0.365 0.000 1.422 235 F CB -0.187 38.327 39.000 -0.810 0.000 1.067 235 F HN 0.816 nan 8.300 nan 0.000 0.539 236 S N -0.280 115.486 115.700 0.109 0.000 2.398 236 S HA -0.232 4.238 4.470 -0.000 0.000 0.220 236 S C 2.078 176.689 174.600 0.020 0.000 1.038 236 S CA 2.492 60.722 58.200 0.051 0.000 1.080 236 S CB -0.806 62.456 63.200 0.103 0.000 1.039 236 S HN 0.448 nan 8.310 nan 0.000 0.419 237 T N 0.346 114.971 114.554 0.118 0.000 2.962 237 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 237 T C 1.430 176.233 174.700 0.172 0.000 1.088 237 T CA 1.350 63.524 62.100 0.124 0.000 1.127 237 T CB -0.426 68.526 68.868 0.139 0.000 0.883 237 T HN 0.591 nan 8.240 nan 0.000 0.493 238 Y N 2.297 122.670 120.300 0.122 0.000 2.176 238 Y HA 0.181 4.731 4.550 -0.000 0.000 0.291 238 Y C 2.541 178.521 175.900 0.134 0.000 1.122 238 Y CA 0.637 58.871 58.100 0.223 0.000 1.128 238 Y CB -1.011 37.757 38.460 0.514 0.000 1.005 238 Y HN 0.147 nan 8.280 nan 0.000 0.509 239 A N 0.183 122.811 122.820 -0.322 0.000 1.884 239 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 239 A C 2.213 179.705 177.584 -0.153 0.000 1.197 239 A CA 3.109 54.853 52.037 -0.489 0.000 0.637 239 A CB -1.636 16.860 19.000 -0.841 0.000 0.827 239 A HN 0.590 nan 8.150 nan 0.000 0.450 240 T N -1.791 112.704 114.554 -0.098 0.000 2.634 240 T HA -0.352 3.998 4.350 -0.000 0.000 0.256 240 T C 1.358 176.047 174.700 -0.019 0.000 1.131 240 T CA 2.334 64.421 62.100 -0.021 0.000 1.149 240 T CB -0.672 68.217 68.868 0.034 0.000 0.849 240 T HN 0.754 nan 8.240 nan 0.000 0.457 241 W N 0.104 121.287 121.300 -0.196 0.000 2.363 241 W HA -0.043 4.617 4.660 -0.000 0.000 0.296 241 W C 1.837 178.143 176.519 -0.356 0.000 1.212 241 W CA 0.719 57.892 57.345 -0.288 0.000 1.260 241 W CB -0.544 28.678 29.460 -0.396 0.000 1.131 241 W HN 0.365 nan 8.180 nan 0.000 0.530 242 W N -0.107 121.088 121.300 -0.175 0.000 2.388 242 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 242 W C 2.275 178.616 176.519 -0.297 0.000 1.212 242 W CA 1.321 58.522 57.345 -0.241 0.000 1.271 242 W CB -0.768 28.587 29.460 -0.175 0.000 1.126 242 W HN -0.212 nan 8.180 nan 0.000 0.535 243 I N 0.183 120.727 120.570 -0.042 0.000 2.133 243 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 243 I C 2.455 178.450 176.117 -0.203 0.000 1.074 243 I CA 1.409 62.653 61.300 -0.093 0.000 1.342 243 I CB -0.631 37.333 38.000 -0.060 0.000 1.053 243 I HN -0.086 nan 8.210 nan 0.000 0.404 244 R N 0.280 120.644 120.500 -0.226 0.000 2.096 244 R HA -0.269 4.071 4.340 -0.000 0.000 0.240 244 R C 2.321 178.355 176.300 -0.444 0.000 1.139 244 R CA 1.733 57.673 56.100 -0.267 0.000 0.952 244 R CB -0.514 29.701 30.300 -0.142 0.000 0.854 244 R HN 0.296 nan 8.270 nan 0.000 0.436 245 Q N 0.666 120.092 119.800 -0.623 0.000 2.050 245 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 245 Q C 1.993 177.745 176.000 -0.413 0.000 0.980 245 Q CA 2.072 57.475 55.803 -0.666 0.000 0.840 245 Q CB -0.322 27.738 28.738 -1.130 0.000 0.898 245 Q HN 0.392 nan 8.270 nan 0.000 0.424 246 A N -0.486 122.141 122.820 -0.322 0.000 2.125 246 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 246 A C 1.882 179.331 177.584 -0.225 0.000 1.156 246 A CA 1.201 53.122 52.037 -0.192 0.000 0.671 246 A CB -0.539 18.403 19.000 -0.098 0.000 0.794 246 A HN 0.477 nan 8.150 nan 0.000 0.459 247 I N -1.347 119.022 120.570 -0.336 0.000 2.729 247 I HA -0.087 4.083 4.170 -0.000 0.000 0.256 247 I C 2.110 177.966 176.117 -0.436 0.000 1.115 247 I CA 0.280 61.330 61.300 -0.417 0.000 1.446 247 I CB -0.441 37.163 38.000 -0.659 0.000 1.176 247 I HN 0.258 nan 8.210 nan 0.000 0.446 248 N N 1.596 120.008 118.700 -0.480 0.000 2.006 248 N HA -0.245 4.495 4.740 -0.000 0.000 0.196 248 N C 1.972 177.362 175.510 -0.201 0.000 1.057 248 N CA 1.591 54.446 53.050 -0.327 0.000 0.853 248 N CB -0.463 37.870 38.487 -0.257 0.000 1.051 248 N HN 0.255 nan 8.380 nan 0.000 0.423 249 R N 1.171 121.562 120.500 -0.181 0.000 2.133 249 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 249 R C 2.096 178.335 176.300 -0.101 0.000 1.151 249 R CA 1.608 57.638 56.100 -0.117 0.000 0.971 249 R CB -0.265 29.971 30.300 -0.106 0.000 0.866 249 R HN 0.228 nan 8.270 nan 0.000 0.447 250 A N 1.517 124.260 122.820 -0.129 0.000 1.849 250 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 250 A C 2.196 179.729 177.584 -0.085 0.000 1.202 250 A CA 1.869 53.845 52.037 -0.103 0.000 0.629 250 A CB -0.747 18.177 19.000 -0.126 0.000 0.834 250 A HN 0.393 nan 8.150 nan 0.000 0.447 251 I N -0.207 120.300 120.570 -0.106 0.000 2.087 251 I HA -0.383 3.786 4.170 -0.000 0.000 0.240 251 I C 2.918 179.009 176.117 -0.044 0.000 1.054 251 I CA 1.536 62.795 61.300 -0.068 0.000 1.311 251 I CB -0.571 37.387 38.000 -0.070 0.000 1.024 251 I HN 0.395 nan 8.210 nan 0.000 0.402 252 A N 0.089 122.880 122.820 -0.049 0.000 2.139 252 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 252 A C 1.655 179.226 177.584 -0.022 0.000 1.159 252 A CA 2.286 54.305 52.037 -0.030 0.000 0.662 252 A CB -0.544 18.438 19.000 -0.030 0.000 0.796 252 A HN 0.487 nan 8.150 nan 0.000 0.463 253 D N -1.500 118.883 120.400 -0.028 0.000 2.394 253 D HA 0.095 4.735 4.640 -0.000 0.000 0.226 253 D C 1.053 177.344 176.300 -0.015 0.000 0.990 253 D CA 0.798 54.786 54.000 -0.019 0.000 0.902 253 D CB -0.090 40.697 40.800 -0.022 0.000 1.038 253 D HN 0.520 nan 8.370 nan 0.000 0.499 254 Q N -0.238 119.551 119.800 -0.019 0.000 2.155 254 Q HA 0.510 4.850 4.340 -0.000 0.000 0.273 254 Q C 0.662 176.656 176.000 -0.009 0.000 0.857 254 Q CA -0.204 55.592 55.803 -0.013 0.000 1.116 254 Q CB 1.488 30.217 28.738 -0.016 0.000 1.209 254 Q HN 0.108 nan 8.270 nan 0.000 0.460 255 A N 0.197 123.013 122.820 -0.007 0.000 2.014 255 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 255 A C 0.882 178.468 177.584 0.004 0.000 1.188 255 A CA 0.334 52.370 52.037 -0.001 0.000 0.731 255 A CB 0.401 19.400 19.000 -0.001 0.000 0.858 255 A HN 0.168 nan 8.150 nan 0.000 0.464 256 R N -0.499 120.003 120.500 0.003 0.000 2.528 256 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 256 R C 0.215 176.519 176.300 0.006 0.000 1.056 256 R CA 0.178 56.281 56.100 0.006 0.000 1.117 256 R CB 0.498 30.801 30.300 0.004 0.000 1.085 256 R HN 0.141 nan 8.270 nan 0.000 0.530 257 T N 1.012 115.572 114.554 0.009 0.000 3.129 257 T HA 0.192 4.542 4.350 -0.000 0.000 0.251 257 T C 0.369 175.074 174.700 0.009 0.000 1.117 257 T CA 0.589 62.695 62.100 0.010 0.000 1.034 257 T CB 0.087 68.964 68.868 0.014 0.000 0.968 257 T HN 0.233 nan 8.240 nan 0.000 0.526 258 I N 2.058 122.633 120.570 0.008 0.000 2.503 258 I HA 0.373 4.543 4.170 -0.000 0.000 0.282 258 I C -0.096 176.023 176.117 0.005 0.000 1.059 258 I CA -1.184 60.121 61.300 0.007 0.000 1.081 258 I CB 1.401 39.406 38.000 0.009 0.000 1.210 258 I HN -0.065 nan 8.210 nan 0.000 0.450 259 R N 5.178 125.681 120.500 0.004 0.000 2.583 259 R HA 0.319 4.659 4.340 -0.000 0.000 0.274 259 R C -0.900 175.403 176.300 0.005 0.000 0.998 259 R CA 0.807 56.909 56.100 0.004 0.000 1.081 259 R CB 0.293 30.596 30.300 0.005 0.000 0.940 259 R HN 0.697 nan 8.270 nan 0.000 0.413 260 I N 5.108 125.680 120.570 0.003 0.000 2.894 260 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 260 I C -2.287 173.834 176.117 0.007 0.000 1.188 260 I CA -2.868 58.432 61.300 0.000 0.000 1.014 260 I CB 2.509 40.502 38.000 -0.013 0.000 1.242 260 I HN 0.610 nan 8.210 nan 0.000 0.430 261 P HA 0.074 nan 4.420 nan 0.000 0.269 261 P C 0.673 177.999 177.300 0.043 0.000 1.217 261 P CA -0.377 62.764 63.100 0.068 0.000 0.783 261 P CB 0.667 32.473 31.700 0.176 0.000 0.898 262 V N 1.006 120.967 119.914 0.078 0.000 2.358 262 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 262 V C 2.099 178.230 176.094 0.062 0.000 1.047 262 V CA 2.124 64.456 62.300 0.053 0.000 1.035 262 V CB -1.600 30.254 31.823 0.052 0.000 0.658 262 V HN 0.751 nan 8.190 nan 0.000 0.452 263 H N -1.447 117.633 119.070 0.017 0.000 2.563 263 H HA 0.038 4.594 4.556 -0.000 0.000 0.272 263 H C 1.717 177.071 175.328 0.042 0.000 1.005 263 H CA 0.793 56.858 56.048 0.030 0.000 1.171 263 H CB -0.040 29.737 29.762 0.025 0.000 1.351 263 H HN 0.307 nan 8.280 nan 0.000 0.602 264 M N 0.762 120.080 119.600 -0.469 0.000 2.382 264 M HA 0.086 4.566 4.480 -0.000 0.000 0.247 264 M C 1.361 177.579 176.300 -0.137 0.000 1.104 264 M CA 0.165 55.230 55.300 -0.391 0.000 1.030 264 M CB 0.588 33.012 32.600 -0.293 0.000 1.424 264 M HN 0.154 nan 8.290 nan 0.000 0.486 265 V N -1.102 118.764 119.914 -0.081 0.000 3.125 265 V HA 0.007 4.127 4.120 -0.000 0.000 0.249 265 V C 1.773 177.862 176.094 -0.008 0.000 1.113 265 V CA 0.812 63.094 62.300 -0.029 0.000 1.106 265 V CB -0.162 31.650 31.823 -0.018 0.000 0.768 265 V HN 0.366 nan 8.190 nan 0.000 0.468 266 E N 0.141 120.341 120.200 0.001 0.000 2.299 266 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 266 E C 2.135 178.759 176.600 0.041 0.000 0.998 266 E CA 1.137 57.552 56.400 0.025 0.000 0.851 266 E CB 0.122 29.848 29.700 0.044 0.000 0.795 266 E HN 0.508 nan 8.360 nan 0.000 0.492 267 T N 1.245 115.828 114.554 0.048 0.000 2.732 267 T HA -0.042 4.308 4.350 -0.000 0.000 0.261 267 T C 1.938 176.688 174.700 0.084 0.000 1.040 267 T CA 0.635 62.808 62.100 0.121 0.000 1.145 267 T CB -0.071 68.910 68.868 0.188 0.000 0.866 267 T HN 0.101 nan 8.240 nan 0.000 0.427 268 I N 1.927 122.532 120.570 0.058 0.000 2.264 268 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 268 I C 2.562 178.685 176.117 0.009 0.000 1.111 268 I CA 0.915 62.239 61.300 0.040 0.000 1.382 268 I CB -0.382 37.634 38.000 0.027 0.000 1.060 268 I HN 0.219 nan 8.210 nan 0.000 0.418 269 N N 1.348 120.053 118.700 0.008 0.000 2.331 269 N HA -0.132 4.608 4.740 -0.000 0.000 0.180 269 N C 1.574 177.074 175.510 -0.017 0.000 1.019 269 N CA 1.163 54.214 53.050 0.000 0.000 0.881 269 N CB 0.125 38.617 38.487 0.009 0.000 0.972 269 N HN 0.380 nan 8.380 nan 0.000 0.435 270 K N 0.002 120.387 120.400 -0.025 0.000 2.400 270 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 270 K C 1.554 178.073 176.600 -0.135 0.000 1.033 270 K CA 0.135 56.385 56.287 -0.062 0.000 1.021 270 K CB 0.450 32.924 32.500 -0.044 0.000 0.808 270 K HN 0.209 nan 8.250 nan 0.000 0.505 271 L N 0.554 121.698 121.223 -0.131 0.000 2.416 271 L HA -0.047 4.293 4.340 -0.000 0.000 0.216 271 L C 2.389 179.203 176.870 -0.093 0.000 1.098 271 L CA 0.383 55.118 54.840 -0.175 0.000 0.840 271 L CB -0.196 41.777 42.059 -0.144 0.000 0.981 271 L HN 0.168 nan 8.230 nan 0.000 0.462 272 S N 0.503 116.169 115.700 -0.057 0.000 2.325 272 S HA -0.160 4.310 4.470 -0.000 0.000 0.213 272 S C 2.013 176.587 174.600 -0.043 0.000 1.031 272 S CA 0.498 58.677 58.200 -0.035 0.000 0.984 272 S CB -0.475 62.714 63.200 -0.018 0.000 0.939 272 S HN 0.272 nan 8.310 nan 0.000 0.438 273 R N 1.496 121.970 120.500 -0.042 0.000 2.133 273 R HA -0.111 4.229 4.340 -0.000 0.000 0.247 273 R C 2.747 179.015 176.300 -0.053 0.000 1.151 273 R CA 1.967 58.042 56.100 -0.041 0.000 0.971 273 R CB -1.380 28.898 30.300 -0.036 0.000 0.866 273 R HN 0.835 nan 8.270 nan 0.000 0.447 274 T N -1.314 113.194 114.554 -0.076 0.000 2.904 274 T HA 0.041 4.391 4.350 -0.000 0.000 0.267 274 T C 2.071 176.727 174.700 -0.074 0.000 1.059 274 T CA 0.879 62.926 62.100 -0.088 0.000 1.137 274 T CB -0.127 68.658 68.868 -0.139 0.000 0.879 274 T HN 0.269 nan 8.240 nan 0.000 0.467 275 A N 1.551 124.330 122.820 -0.067 0.000 2.172 275 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 275 A C 2.513 180.071 177.584 -0.044 0.000 1.154 275 A CA 0.556 52.562 52.037 -0.052 0.000 0.701 275 A CB -0.420 18.556 19.000 -0.039 0.000 0.789 275 A HN 0.388 nan 8.150 nan 0.000 0.465 276 R N -0.465 120.010 120.500 -0.042 0.000 2.048 276 R HA -0.029 4.311 4.340 -0.000 0.000 0.224 276 R C 2.089 178.368 176.300 -0.035 0.000 1.163 276 R CA 1.174 57.253 56.100 -0.035 0.000 0.956 276 R CB -0.798 29.483 30.300 -0.031 0.000 0.849 276 R HN 0.675 nan 8.270 nan 0.000 0.435 277 Q N 0.915 120.693 119.800 -0.038 0.000 2.325 277 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 277 Q C 2.109 178.088 176.000 -0.035 0.000 0.988 277 Q CA 1.184 56.966 55.803 -0.035 0.000 0.887 277 Q CB -0.147 28.568 28.738 -0.039 0.000 0.915 277 Q HN 0.376 nan 8.270 nan 0.000 0.440 278 L N -0.263 120.936 121.223 -0.040 0.000 2.307 278 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 278 L C 2.379 179.227 176.870 -0.037 0.000 1.099 278 L CA 0.499 55.316 54.840 -0.040 0.000 0.816 278 L CB -0.200 41.831 42.059 -0.047 0.000 0.952 278 L HN 0.151 nan 8.230 nan 0.000 0.455 279 Q N 0.931 120.709 119.800 -0.036 0.000 2.364 279 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 279 Q C 2.049 178.033 176.000 -0.028 0.000 0.970 279 Q CA 1.228 57.012 55.803 -0.033 0.000 0.888 279 Q CB -0.224 28.496 28.738 -0.031 0.000 0.951 279 Q HN 0.422 nan 8.270 nan 0.000 0.469 280 Q N -0.797 118.986 119.800 -0.027 0.000 2.443 280 Q HA -0.211 4.129 4.340 -0.000 0.000 0.213 280 Q C 0.645 176.632 176.000 -0.021 0.000 0.982 280 Q CA 1.605 57.394 55.803 -0.023 0.000 0.894 280 Q CB 0.244 28.968 28.738 -0.023 0.000 0.947 280 Q HN 0.355 nan 8.270 nan 0.000 0.480 281 E N -1.985 118.201 120.200 -0.023 0.000 2.624 281 E HA 0.077 4.427 4.350 -0.000 0.000 0.192 281 E C 0.977 177.564 176.600 -0.021 0.000 0.961 281 E CA -0.054 56.334 56.400 -0.020 0.000 1.632 281 E CB -0.163 29.526 29.700 -0.019 0.000 2.082 281 E HN 0.176 nan 8.360 nan 0.000 1.040 282 L N -0.215 120.993 121.223 -0.025 0.000 2.307 282 L HA 0.260 4.600 4.340 -0.000 0.000 0.211 282 L C 1.676 178.530 176.870 -0.026 0.000 1.099 282 L CA 1.907 56.732 54.840 -0.026 0.000 0.816 282 L CB -0.738 41.303 42.059 -0.030 0.000 0.952 282 L HN 0.471 nan 8.230 nan 0.000 0.455 283 G N 0.312 109.096 108.800 -0.027 0.000 2.435 283 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.245 283 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.245 283 G C 0.748 175.629 174.900 -0.031 0.000 1.073 283 G CA 0.352 45.436 45.100 -0.026 0.000 0.638 283 G HN 0.405 nan 8.290 nan 0.000 0.521 284 R N 1.265 121.744 120.500 -0.035 0.000 2.340 284 R HA 0.470 4.810 4.340 -0.000 0.000 0.300 284 R C -0.453 175.815 176.300 -0.054 0.000 1.069 284 R CA -0.422 55.652 56.100 -0.043 0.000 0.984 284 R CB 0.723 30.997 30.300 -0.043 0.000 1.003 284 R HN 0.330 nan 8.270 nan 0.000 0.459 285 E N 4.382 124.545 120.200 -0.062 0.000 2.161 285 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 285 E C -2.084 174.451 176.600 -0.110 0.000 1.185 285 E CA -1.235 55.120 56.400 -0.076 0.000 0.938 285 E CB 0.006 29.661 29.700 -0.074 0.000 1.023 285 E HN 0.281 nan 8.360 nan 0.000 0.433 286 P HA -0.226 nan 4.420 nan 0.000 0.268 286 P C -0.186 176.998 177.300 -0.194 0.000 1.140 286 P CA 0.596 63.628 63.100 -0.114 0.000 0.751 286 P CB 0.389 32.036 31.700 -0.088 0.000 0.740 287 T N 2.076 116.531 114.554 -0.164 0.000 2.868 287 T HA 0.092 4.442 4.350 -0.000 0.000 0.292 287 T C 0.859 175.442 174.700 -0.194 0.000 1.028 287 T CA -0.140 61.827 62.100 -0.222 0.000 1.059 287 T CB 0.170 68.984 68.868 -0.090 0.000 0.991 287 T HN 0.206 nan 8.240 nan 0.000 0.531 288 Y N 1.333 121.641 120.300 0.013 0.000 2.256 288 Y HA -0.065 4.485 4.550 -0.000 0.000 0.288 288 Y C 2.431 178.347 175.900 0.026 0.000 1.155 288 Y CA 1.362 59.475 58.100 0.023 0.000 1.203 288 Y CB -0.514 37.969 38.460 0.038 0.000 0.980 288 Y HN 0.696 nan 8.280 nan 0.000 0.530 289 E N -0.153 120.136 120.200 0.149 0.000 2.204 289 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 289 E C 1.924 178.557 176.600 0.055 0.000 0.989 289 E CA 1.037 57.497 56.400 0.099 0.000 0.824 289 E CB -0.139 29.604 29.700 0.072 0.000 0.756 289 E HN 0.431 nan 8.360 nan 0.000 0.477 290 E N 0.378 120.591 120.200 0.022 0.000 2.001 290 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 290 E C 1.875 178.471 176.600 -0.007 0.000 1.002 290 E CA 0.963 57.359 56.400 -0.006 0.000 0.819 290 E CB -0.261 29.418 29.700 -0.036 0.000 0.769 290 E HN 0.250 nan 8.360 nan 0.000 0.454 291 I N 0.669 121.234 120.570 -0.008 0.000 2.194 291 I HA -0.268 3.902 4.170 -0.000 0.000 0.246 291 I C 1.949 178.041 176.117 -0.042 0.000 1.093 291 I CA 1.884 63.161 61.300 -0.038 0.000 1.355 291 I CB -0.789 37.199 38.000 -0.020 0.000 1.046 291 I HN 0.179 nan 8.210 nan 0.000 0.413 292 A N 0.391 123.238 122.820 0.045 0.000 1.859 292 A HA -0.334 3.986 4.320 -0.000 0.000 0.218 292 A C 2.172 179.790 177.584 0.056 0.000 1.209 292 A CA 2.461 54.556 52.037 0.097 0.000 0.639 292 A CB -1.215 17.872 19.000 0.146 0.000 0.835 292 A HN 0.646 nan 8.150 nan 0.000 0.450 293 E N -0.604 119.621 120.200 0.041 0.000 2.045 293 E HA -0.269 4.081 4.350 -0.000 0.000 0.212 293 E C 2.383 178.983 176.600 0.000 0.000 1.039 293 E CA 1.373 57.789 56.400 0.028 0.000 0.860 293 E CB -0.469 29.241 29.700 0.017 0.000 0.776 293 E HN 0.629 nan 8.360 nan 0.000 0.467 294 A N 1.425 124.226 122.820 -0.032 0.000 1.892 294 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 294 A C 2.167 179.695 177.584 -0.093 0.000 1.188 294 A CA 1.725 53.728 52.037 -0.056 0.000 0.631 294 A CB -0.536 18.423 19.000 -0.069 0.000 0.822 294 A HN 0.191 nan 8.150 nan 0.000 0.447 295 M N -1.300 118.191 119.600 -0.181 0.000 2.471 295 M HA -0.148 4.331 4.480 -0.000 0.000 0.260 295 M C 1.397 177.611 176.300 -0.144 0.000 1.065 295 M CA 2.367 57.453 55.300 -0.356 0.000 1.075 295 M CB -1.701 30.424 32.600 -0.793 0.000 1.258 295 M HN 0.693 nan 8.290 nan 0.000 0.457 296 G N -3.267 105.551 108.800 0.030 0.000 2.441 296 G HA2 0.168 4.128 3.960 -0.000 0.000 0.222 296 G HA3 0.168 4.128 3.960 -0.000 0.000 0.222 296 G C -2.359 172.661 174.900 0.200 0.000 1.254 296 G CA -0.306 44.870 45.100 0.127 0.000 0.959 296 G HN 0.160 nan 8.290 nan 0.000 0.474 297 P HA 0.001 nan 4.420 nan 0.000 0.209 297 P C 1.277 178.654 177.300 0.127 0.000 1.080 297 P CA 2.406 65.584 63.100 0.129 0.000 0.971 297 P CB -0.106 31.659 31.700 0.109 0.000 0.768 298 G N -2.260 106.611 108.800 0.119 0.000 4.873 298 G HA2 0.365 4.325 3.960 -0.000 0.000 0.314 298 G HA3 0.365 4.325 3.960 -0.000 0.000 0.314 298 G C -1.127 173.747 174.900 -0.043 0.000 1.426 298 G CA -0.360 44.757 45.100 0.029 0.000 1.136 298 G HN 0.070 nan 8.290 nan 0.000 0.589 299 W N -0.272 121.037 121.300 0.016 0.000 2.671 299 W HA 0.697 5.357 4.660 -0.000 0.000 0.360 299 W C 0.000 176.529 176.519 0.016 0.000 1.128 299 W CA -0.082 57.273 57.345 0.016 0.000 1.184 299 W CB 2.275 31.748 29.460 0.020 0.000 1.415 299 W HN 0.324 nan 8.180 nan 0.000 0.604 300 D N -1.448 119.131 120.400 0.298 0.000 2.809 300 D HA 0.382 5.022 4.640 -0.000 0.000 0.336 300 D C 0.615 177.011 176.300 0.159 0.000 1.367 300 D CA 0.019 54.126 54.000 0.179 0.000 0.815 300 D CB 0.517 41.370 40.800 0.089 0.000 1.381 300 D HN 0.317 nan 8.370 nan 0.000 0.471 301 A N 0.629 123.516 122.820 0.111 0.000 1.849 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 301 A C 1.817 179.400 177.584 -0.001 0.000 1.202 301 A CA 3.164 55.252 52.037 0.084 0.000 0.629 301 A CB -1.051 17.996 19.000 0.078 0.000 0.834 301 A HN 0.629 nan 8.150 nan 0.000 0.447 302 K N -0.046 120.351 120.400 -0.005 0.000 2.113 302 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 302 K C 2.006 178.576 176.600 -0.049 0.000 1.047 302 K CA 2.161 58.424 56.287 -0.040 0.000 0.928 302 K CB -0.337 32.145 32.500 -0.029 0.000 0.716 302 K HN 0.443 nan 8.250 nan 0.000 0.446 303 R N 0.209 120.703 120.500 -0.010 0.000 2.119 303 R HA 0.043 4.383 4.340 -0.000 0.000 0.222 303 R C 1.727 178.095 176.300 0.114 0.000 1.088 303 R CA 0.911 57.003 56.100 -0.014 0.000 0.984 303 R CB 0.125 30.358 30.300 -0.111 0.000 0.884 303 R HN 0.167 nan 8.270 nan 0.000 0.447 304 V N 0.505 120.514 119.914 0.158 0.000 2.488 304 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 304 V C 1.813 177.854 176.094 -0.089 0.000 1.046 304 V CA 1.535 63.935 62.300 0.165 0.000 1.053 304 V CB -0.234 31.716 31.823 0.211 0.000 0.679 304 V HN 0.334 nan 8.190 nan 0.000 0.458 305 E N -0.273 119.714 120.200 -0.355 0.000 2.285 305 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 305 E C 2.196 178.692 176.600 -0.173 0.000 0.997 305 E CA 0.646 56.773 56.400 -0.455 0.000 0.845 305 E CB 0.151 29.501 29.700 -0.583 0.000 0.782 305 E HN 0.678 nan 8.360 nan 0.000 0.491 306 E N 0.100 120.237 120.200 -0.104 0.000 2.016 306 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 306 E C 1.758 178.346 176.600 -0.020 0.000 0.985 306 E CA 1.532 57.899 56.400 -0.056 0.000 0.802 306 E CB 0.139 29.806 29.700 -0.053 0.000 0.762 306 E HN 0.080 nan 8.360 nan 0.000 0.448 307 T N 2.092 116.658 114.554 0.020 0.000 2.595 307 T HA -0.157 4.193 4.350 -0.000 0.000 0.264 307 T C 1.922 176.651 174.700 0.048 0.000 1.058 307 T CA 1.445 63.581 62.100 0.060 0.000 1.166 307 T CB -0.433 68.541 68.868 0.178 0.000 0.863 307 T HN 0.178 nan 8.240 nan 0.000 0.415 308 L N 0.574 121.829 121.223 0.053 0.000 2.456 308 L HA -0.120 4.220 4.340 -0.000 0.000 0.225 308 L C 2.135 179.025 176.870 0.034 0.000 1.142 308 L CA 1.156 56.028 54.840 0.054 0.000 0.796 308 L CB -0.546 41.565 42.059 0.086 0.000 0.920 308 L HN 0.239 nan 8.230 nan 0.000 0.446 309 K N -0.138 120.269 120.400 0.013 0.000 2.458 309 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 309 K C 1.193 177.801 176.600 0.014 0.000 1.024 309 K CA 0.294 56.587 56.287 0.010 0.000 1.108 309 K CB 0.382 32.880 32.500 -0.005 0.000 0.846 309 K HN 0.389 nan 8.250 nan 0.000 0.518 310 I N -2.061 118.519 120.570 0.016 0.000 4.730 310 I HA 0.084 4.254 4.170 -0.000 0.000 0.332 310 I C 1.724 177.851 176.117 0.016 0.000 1.299 310 I CA 0.056 61.364 61.300 0.013 0.000 1.294 310 I CB 0.495 38.498 38.000 0.006 0.000 1.317 310 I HN -0.072 nan 8.210 nan 0.000 0.457 311 A N 1.137 123.970 122.820 0.023 0.000 1.855 311 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 311 A C 1.276 178.873 177.584 0.021 0.000 1.191 311 A CA 0.926 52.976 52.037 0.022 0.000 0.613 311 A CB -0.599 18.419 19.000 0.030 0.000 0.829 311 A HN 0.429 nan 8.150 nan 0.000 0.442 312 Q N 0.529 120.344 119.800 0.024 0.000 2.394 312 Q HA 0.094 4.434 4.340 -0.000 0.000 0.303 312 Q C -0.469 175.544 176.000 0.021 0.000 1.117 312 Q CA 0.547 56.364 55.803 0.023 0.000 0.966 312 Q CB 0.278 29.032 28.738 0.026 0.000 1.275 312 Q HN 0.581 nan 8.270 nan 0.000 0.429 313 E N 1.509 121.721 120.200 0.020 0.000 2.227 313 E HA 0.320 4.670 4.350 -0.000 0.000 0.268 313 E C -2.126 174.490 176.600 0.026 0.000 0.990 313 E CA -1.971 54.442 56.400 0.021 0.000 0.856 313 E CB 0.552 30.264 29.700 0.019 0.000 1.159 313 E HN 0.414 nan 8.360 nan 0.000 0.401 314 P HA -0.109 nan 4.420 nan 0.000 0.272 314 P C -1.047 176.283 177.300 0.049 0.000 1.210 314 P CA 0.168 63.292 63.100 0.040 0.000 0.789 314 P CB 0.362 32.085 31.700 0.038 0.000 0.849 315 V N 1.425 121.384 119.914 0.075 0.000 2.334 315 V HA 0.162 4.282 4.120 -0.000 0.000 0.281 315 V C 0.441 176.629 176.094 0.156 0.000 1.016 315 V CA -0.518 61.838 62.300 0.093 0.000 0.832 315 V CB 1.214 33.098 31.823 0.102 0.000 0.999 315 V HN 0.658 nan 8.190 nan 0.000 0.439 316 S N 4.322 120.098 115.700 0.127 0.000 2.575 316 S HA 0.104 4.574 4.470 -0.000 0.000 0.295 316 S C 1.235 176.000 174.600 0.275 0.000 1.267 316 S CA -0.160 58.129 58.200 0.148 0.000 1.074 316 S CB 0.203 63.473 63.200 0.115 0.000 0.829 316 S HN 0.607 nan 8.310 nan 0.000 0.497 317 L N 3.511 124.831 121.223 0.161 0.000 2.201 317 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 317 L C 1.221 178.183 176.870 0.154 0.000 1.105 317 L CA 0.938 55.824 54.840 0.076 0.000 0.775 317 L CB -0.275 41.736 42.059 -0.080 0.000 0.913 317 L HN 0.748 nan 8.230 nan 0.000 0.440 318 E N 0.490 120.759 120.200 0.115 0.000 1.993 318 E HA 0.327 4.677 4.350 -0.000 0.000 0.271 318 E C -0.911 175.973 176.600 0.474 0.000 1.008 318 E CA -0.368 56.094 56.400 0.104 0.000 0.814 318 E CB 0.537 30.136 29.700 -0.169 0.000 1.098 318 E HN -0.016 nan 8.360 nan 0.000 0.407 319 T N 1.714 116.661 114.554 0.655 0.000 2.942 319 T HA 0.305 4.655 4.350 -0.000 0.000 0.327 319 T C -2.840 171.870 174.700 0.017 0.000 1.360 319 T CA -1.701 60.557 62.100 0.263 0.000 1.055 319 T CB 1.343 70.269 68.868 0.097 0.000 1.261 319 T HN 0.165 nan 8.240 nan 0.000 0.485 320 P HA 0.287 nan 4.420 nan 0.000 0.265 320 P C -0.829 176.359 177.300 -0.187 0.000 1.187 320 P CA -0.303 62.659 63.100 -0.231 0.000 0.766 320 P CB 0.299 31.896 31.700 -0.172 0.000 0.820 321 I N 2.011 122.464 120.570 -0.196 0.000 2.499 321 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 321 I C 1.195 177.232 176.117 -0.133 0.000 1.048 321 I CA -0.043 61.133 61.300 -0.206 0.000 1.062 321 I CB 0.689 38.493 38.000 -0.326 0.000 1.238 321 I HN 0.686 nan 8.210 nan 0.000 0.426 322 G N 6.733 115.468 108.800 -0.107 0.000 2.611 322 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.301 322 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.301 322 G C 0.326 175.199 174.900 -0.044 0.000 1.233 322 G CA 0.173 45.243 45.100 -0.049 0.000 0.993 322 G HN 0.642 nan 8.290 nan 0.000 0.553 323 D N 3.837 124.225 120.400 -0.020 0.000 2.598 323 D HA 0.180 4.820 4.640 -0.000 0.000 0.231 323 D C 1.198 177.475 176.300 -0.040 0.000 1.127 323 D CA 0.724 54.710 54.000 -0.023 0.000 1.126 323 D CB -0.959 39.837 40.800 -0.006 0.000 1.124 323 D HN 0.518 nan 8.370 nan 0.000 0.485 324 E N 1.360 121.522 120.200 -0.064 0.000 3.557 324 E HA -0.181 4.169 4.350 -0.000 0.000 0.264 324 E C -0.002 176.546 176.600 -0.087 0.000 0.847 324 E CA 0.681 57.024 56.400 -0.094 0.000 0.966 324 E CB 0.474 30.117 29.700 -0.096 0.000 0.905 324 E HN 0.379 nan 8.360 nan 0.000 0.567 325 K N 1.448 121.780 120.400 -0.113 0.000 2.826 325 K HA -0.034 4.286 4.320 -0.000 0.000 0.292 325 K C 0.218 176.742 176.600 -0.128 0.000 0.946 325 K CA -0.082 56.149 56.287 -0.094 0.000 0.717 325 K CB 0.194 32.668 32.500 -0.045 0.000 1.366 325 K HN 0.504 nan 8.250 nan 0.000 0.357 326 D N 0.536 120.895 120.400 -0.069 0.000 2.292 326 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 326 D C 0.556 176.843 176.300 -0.022 0.000 0.994 326 D CA 1.056 55.032 54.000 -0.039 0.000 0.897 326 D CB -0.319 40.490 40.800 0.016 0.000 0.907 326 D HN 0.169 nan 8.370 nan 0.000 0.467 327 S N -0.476 115.214 115.700 -0.016 0.000 2.414 327 S HA 0.258 4.728 4.470 -0.000 0.000 0.290 327 S C -0.202 174.398 174.600 0.001 0.000 1.160 327 S CA -0.748 57.495 58.200 0.072 0.000 1.069 327 S CB -0.557 62.725 63.200 0.137 0.000 1.012 327 S HN 0.065 nan 8.310 nan 0.000 0.510 328 F N 3.323 123.321 119.950 0.080 0.000 2.284 328 F HA 0.271 4.798 4.527 -0.000 0.000 0.297 328 F C 1.199 177.001 175.800 0.003 0.000 1.215 328 F CA -0.184 57.845 58.000 0.048 0.000 1.120 328 F CB 0.324 39.362 39.000 0.064 0.000 1.426 328 F HN 0.707 nan 8.300 nan 0.000 0.514 329 Y N 0.227 120.627 120.300 0.167 0.000 2.476 329 Y HA 0.221 4.771 4.550 -0.000 0.000 0.283 329 Y C 1.815 177.736 175.900 0.036 0.000 1.109 329 Y CA 0.740 58.781 58.100 -0.099 0.000 1.246 329 Y CB -0.537 37.896 38.460 -0.045 0.000 1.068 329 Y HN 0.476 nan 8.280 nan 0.000 0.552 330 G N -0.594 108.208 108.800 0.003 0.000 2.848 330 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.208 330 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.208 330 G C 0.760 175.684 174.900 0.040 0.000 1.152 330 G CA 0.695 45.726 45.100 -0.115 0.000 0.789 330 G HN 0.362 nan 8.290 nan 0.000 0.531 331 D N -1.020 119.521 120.400 0.236 0.000 2.342 331 D HA 0.158 4.798 4.640 -0.000 0.000 0.221 331 D C 1.116 177.587 176.300 0.286 0.000 1.101 331 D CA -0.337 53.800 54.000 0.228 0.000 0.837 331 D CB 0.055 40.998 40.800 0.237 0.000 0.938 331 D HN 0.182 nan 8.370 nan 0.000 0.508 332 F N 0.054 119.999 119.950 -0.008 0.000 2.622 332 F HA 0.365 4.892 4.527 -0.000 0.000 0.288 332 F C 1.041 176.827 175.800 -0.022 0.000 1.120 332 F CA -0.235 57.773 58.000 0.014 0.000 1.423 332 F CB 0.096 39.147 39.000 0.085 0.000 1.127 332 F HN -0.127 nan 8.300 nan 0.000 0.588 333 I N 2.211 122.840 120.570 0.099 0.000 2.441 333 I HA 0.178 4.347 4.170 -0.000 0.000 0.287 333 I C -1.983 174.138 176.117 0.007 0.000 1.049 333 I CA -1.594 59.717 61.300 0.018 0.000 1.381 333 I CB 0.537 38.496 38.000 -0.070 0.000 1.409 333 I HN -0.147 nan 8.210 nan 0.000 0.523 334 P HA 0.296 nan 4.420 nan 0.000 0.287 334 P C -1.615 175.684 177.300 -0.002 0.000 1.270 334 P CA -0.684 62.416 63.100 -0.001 0.000 0.844 334 P CB 0.671 32.370 31.700 -0.001 0.000 1.068 335 D N -0.467 119.934 120.400 0.001 0.000 2.283 335 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 335 D C 0.313 176.614 176.300 0.002 0.000 1.072 335 D CA -0.446 53.559 54.000 0.009 0.000 0.929 335 D CB 1.191 42.002 40.800 0.019 0.000 1.182 335 D HN 0.377 nan 8.370 nan 0.000 0.433 336 E N -0.775 119.422 120.200 -0.004 0.000 2.367 336 E HA -0.040 4.310 4.350 -0.000 0.000 0.204 336 E C 1.450 178.008 176.600 -0.070 0.000 0.840 336 E CA -0.220 56.148 56.400 -0.053 0.000 1.051 336 E CB 0.049 29.686 29.700 -0.104 0.000 1.051 336 E HN 0.476 nan 8.360 nan 0.000 0.509 337 H N 0.928 119.996 119.070 -0.003 0.000 2.389 337 H HA 0.037 4.593 4.556 -0.000 0.000 0.299 337 H C 0.836 176.162 175.328 -0.003 0.000 1.081 337 H CA 0.697 56.744 56.048 -0.003 0.000 1.345 337 H CB 0.037 29.797 29.762 -0.004 0.000 1.393 337 H HN 0.058 nan 8.280 nan 0.000 0.520 338 L N 3.413 124.706 121.223 0.117 0.000 2.562 338 L HA 0.040 4.380 4.340 -0.000 0.000 0.271 338 L C -1.940 174.952 176.870 0.037 0.000 1.167 338 L CA -1.413 53.465 54.840 0.063 0.000 0.917 338 L CB 0.554 42.638 42.059 0.041 0.000 1.187 338 L HN -0.010 nan 8.230 nan 0.000 0.482 339 P HA 0.135 nan 4.420 nan 0.000 0.281 339 P C -1.149 176.158 177.300 0.013 0.000 1.252 339 P CA -0.375 62.736 63.100 0.020 0.000 0.778 339 P CB 1.156 32.868 31.700 0.019 0.000 0.895 340 S N 2.900 118.605 115.700 0.008 0.000 2.509 340 S HA 0.459 4.929 4.470 -0.000 0.000 0.297 340 S C -1.932 172.670 174.600 0.003 0.000 1.118 340 S CA -1.614 56.589 58.200 0.005 0.000 1.074 340 S CB 1.227 64.428 63.200 0.002 0.000 1.038 340 S HN 0.159 nan 8.310 nan 0.000 0.498 341 P HA -0.332 nan 4.420 nan 0.000 0.238 341 P C 1.454 178.755 177.300 0.002 0.000 1.056 341 P CA 1.947 65.048 63.100 0.001 0.000 1.038 341 P CB -0.287 31.413 31.700 -0.000 0.000 0.721 342 V N -0.467 119.449 119.914 0.002 0.000 2.287 342 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 342 V C 1.987 178.084 176.094 0.005 0.000 1.053 342 V CA 2.528 64.830 62.300 0.003 0.000 1.027 342 V CB -1.271 30.554 31.823 0.003 0.000 0.646 342 V HN 0.147 nan 8.190 nan 0.000 0.447 343 D N 0.964 121.367 120.400 0.005 0.000 2.077 343 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 343 D C 2.263 178.566 176.300 0.006 0.000 0.989 343 D CA 1.839 55.843 54.000 0.007 0.000 0.831 343 D CB -0.753 40.051 40.800 0.008 0.000 0.979 343 D HN 0.431 nan 8.370 nan 0.000 0.449 344 A N 1.219 124.042 122.820 0.005 0.000 1.948 344 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 344 A C 2.292 179.877 177.584 0.001 0.000 1.177 344 A CA 2.462 54.501 52.037 0.004 0.000 0.636 344 A CB -0.835 18.167 19.000 0.003 0.000 0.815 344 A HN 0.266 nan 8.150 nan 0.000 0.449 345 A N -1.309 121.512 122.820 0.001 0.000 2.125 345 A HA -0.002 4.317 4.320 -0.000 0.000 0.219 345 A C 2.151 179.735 177.584 -0.001 0.000 1.156 345 A CA 2.095 54.133 52.037 0.000 0.000 0.671 345 A CB -0.831 18.170 19.000 0.001 0.000 0.794 345 A HN 0.470 nan 8.150 nan 0.000 0.459 346 T N -0.469 114.085 114.554 0.001 0.000 2.673 346 T HA -0.065 4.285 4.350 -0.000 0.000 0.248 346 T C 1.977 176.675 174.700 -0.005 0.000 1.080 346 T CA 1.454 63.554 62.100 0.000 0.000 1.203 346 T CB -0.377 68.494 68.868 0.005 0.000 0.893 346 T HN 0.453 nan 8.240 nan 0.000 0.404 347 Q N 1.679 121.477 119.800 -0.003 0.000 2.007 347 Q HA -0.230 4.110 4.340 -0.000 0.000 0.214 347 Q C 2.551 178.546 176.000 -0.008 0.000 1.031 347 Q CA 2.522 58.323 55.803 -0.005 0.000 0.886 347 Q CB -1.181 27.556 28.738 -0.001 0.000 0.992 347 Q HN 0.687 nan 8.270 nan 0.000 0.415 348 S N 0.186 115.882 115.700 -0.006 0.000 2.435 348 S HA -0.324 4.146 4.470 -0.000 0.000 0.250 348 S C 1.831 176.425 174.600 -0.011 0.000 1.065 348 S CA 1.915 60.111 58.200 -0.007 0.000 1.243 348 S CB -1.083 62.114 63.200 -0.005 0.000 1.158 348 S HN 0.400 nan 8.310 nan 0.000 0.430 349 L N 1.284 122.500 121.223 -0.011 0.000 1.993 349 L HA 0.072 4.412 4.340 -0.000 0.000 0.206 349 L C 2.806 179.663 176.870 -0.022 0.000 1.074 349 L CA 1.640 56.471 54.840 -0.016 0.000 0.746 349 L CB -0.496 41.554 42.059 -0.014 0.000 0.896 349 L HN 0.512 nan 8.230 nan 0.000 0.435 350 L N -1.069 120.140 121.223 -0.023 0.000 2.085 350 L HA -0.356 3.984 4.340 -0.000 0.000 0.218 350 L C 2.528 179.377 176.870 -0.035 0.000 1.080 350 L CA 2.181 57.000 54.840 -0.034 0.000 0.776 350 L CB -0.340 41.700 42.059 -0.031 0.000 0.891 350 L HN 0.368 nan 8.230 nan 0.000 0.437 351 S N -0.497 115.188 115.700 -0.025 0.000 2.325 351 S HA -0.199 4.271 4.470 -0.000 0.000 0.213 351 S C 1.768 176.353 174.600 -0.024 0.000 1.031 351 S CA 1.341 59.527 58.200 -0.023 0.000 0.984 351 S CB -0.364 62.827 63.200 -0.015 0.000 0.939 351 S HN 0.612 nan 8.310 nan 0.000 0.438 352 E N 0.141 120.329 120.200 -0.020 0.000 2.219 352 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 352 E C 1.996 178.580 176.600 -0.027 0.000 0.998 352 E CA 1.366 57.754 56.400 -0.021 0.000 0.818 352 E CB -0.101 29.589 29.700 -0.017 0.000 0.741 352 E HN 0.491 nan 8.360 nan 0.000 0.477 353 E N 0.813 120.994 120.200 -0.032 0.000 2.086 353 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 353 E C 1.953 178.525 176.600 -0.047 0.000 0.975 353 E CA 0.346 56.722 56.400 -0.040 0.000 0.813 353 E CB -0.123 29.552 29.700 -0.042 0.000 0.768 353 E HN 0.137 nan 8.360 nan 0.000 0.457 354 L N 0.725 121.920 121.223 -0.047 0.000 1.971 354 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 354 L C 2.550 179.396 176.870 -0.040 0.000 1.072 354 L CA 2.040 56.851 54.840 -0.049 0.000 0.758 354 L CB -0.369 41.662 42.059 -0.047 0.000 0.889 354 L HN 0.298 nan 8.230 nan 0.000 0.433 355 E N -0.354 119.828 120.200 -0.031 0.000 2.267 355 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 355 E C 2.108 178.691 176.600 -0.027 0.000 0.998 355 E CA 1.019 57.405 56.400 -0.024 0.000 0.830 355 E CB 0.176 29.864 29.700 -0.019 0.000 0.751 355 E HN 0.343 nan 8.360 nan 0.000 0.491 356 K N -0.166 120.213 120.400 -0.035 0.000 1.985 356 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 356 K C 2.162 178.731 176.600 -0.052 0.000 1.047 356 K CA 1.206 57.468 56.287 -0.041 0.000 0.932 356 K CB -0.195 32.275 32.500 -0.049 0.000 0.716 356 K HN 0.102 nan 8.250 nan 0.000 0.439 357 A N 1.770 124.551 122.820 -0.065 0.000 1.883 357 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 357 A C 2.135 179.696 177.584 -0.039 0.000 1.186 357 A CA 1.344 53.335 52.037 -0.077 0.000 0.624 357 A CB -0.796 18.158 19.000 -0.077 0.000 0.822 357 A HN 0.372 nan 8.150 nan 0.000 0.444 358 L N -0.190 121.017 121.223 -0.026 0.000 2.051 358 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 358 L C 1.944 178.813 176.870 -0.001 0.000 1.076 358 L CA 1.996 56.831 54.840 -0.009 0.000 0.758 358 L CB -0.238 41.814 42.059 -0.011 0.000 0.890 358 L HN 0.307 nan 8.230 nan 0.000 0.433 359 S N -0.297 115.399 115.700 -0.007 0.000 2.803 359 S HA 0.008 4.478 4.470 -0.000 0.000 0.226 359 S C 0.718 175.326 174.600 0.014 0.000 0.962 359 S CA 0.330 58.531 58.200 0.002 0.000 0.968 359 S CB -0.229 62.968 63.200 -0.004 0.000 0.786 359 S HN 0.310 nan 8.310 nan 0.000 0.527 360 K N 0.990 121.404 120.400 0.024 0.000 2.646 360 K HA 0.412 4.732 4.320 -0.000 0.000 0.206 360 K C -0.076 176.580 176.600 0.093 0.000 1.069 360 K CA 0.028 56.356 56.287 0.068 0.000 1.067 360 K CB 0.400 32.937 32.500 0.062 0.000 0.807 360 K HN 0.314 nan 8.250 nan 0.000 0.482 361 L N -0.574 120.683 121.223 0.056 0.000 2.539 361 L HA 0.467 4.807 4.340 -0.000 0.000 0.251 361 L C 0.005 176.894 176.870 0.032 0.000 1.382 361 L CA -1.101 53.769 54.840 0.050 0.000 1.448 361 L CB 0.952 43.037 42.059 0.044 0.000 1.824 361 L HN -0.061 nan 8.230 nan 0.000 0.544 362 S N -1.353 114.362 115.700 0.025 0.000 2.498 362 S HA 0.332 4.802 4.470 -0.000 0.000 0.317 362 S C 0.199 174.808 174.600 0.016 0.000 1.090 362 S CA -0.758 57.452 58.200 0.016 0.000 1.089 362 S CB 1.624 64.831 63.200 0.011 0.000 0.997 362 S HN 0.613 nan 8.310 nan 0.000 0.470 363 E N 4.105 124.312 120.200 0.012 0.000 2.017 363 E HA -0.327 4.023 4.350 -0.000 0.000 0.220 363 E C 2.043 178.653 176.600 0.018 0.000 1.032 363 E CA 1.670 58.078 56.400 0.013 0.000 0.888 363 E CB -0.623 29.080 29.700 0.006 0.000 0.801 363 E HN 0.891 nan 8.360 nan 0.000 0.503 364 R N 0.823 121.330 120.500 0.012 0.000 2.320 364 R HA -0.359 3.981 4.340 -0.000 0.000 0.194 364 R C 1.916 178.241 176.300 0.042 0.000 1.075 364 R CA 2.641 58.753 56.100 0.019 0.000 0.442 364 R CB -0.959 29.346 30.300 0.008 0.000 0.754 364 R HN 0.200 nan 8.270 nan 0.000 0.265 365 E N 0.223 120.446 120.200 0.039 0.000 2.166 365 E HA 0.227 4.577 4.350 -0.000 0.000 0.192 365 E C 2.022 178.650 176.600 0.047 0.000 0.967 365 E CA 1.140 57.573 56.400 0.054 0.000 0.840 365 E CB -0.068 29.658 29.700 0.043 0.000 0.795 365 E HN 0.557 nan 8.360 nan 0.000 0.470 366 A N 0.844 123.684 122.820 0.035 0.000 1.978 366 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 366 A C 2.147 179.749 177.584 0.031 0.000 1.170 366 A CA 1.757 53.813 52.037 0.031 0.000 0.636 366 A CB -0.501 18.516 19.000 0.027 0.000 0.810 366 A HN 0.351 nan 8.150 nan 0.000 0.448 367 M N -0.887 118.732 119.600 0.031 0.000 2.334 367 M HA -0.014 4.466 4.480 -0.000 0.000 0.266 367 M C 1.815 178.139 176.300 0.039 0.000 1.082 367 M CA 1.103 56.421 55.300 0.029 0.000 1.141 367 M CB -0.146 32.469 32.600 0.025 0.000 1.380 367 M HN 0.166 nan 8.290 nan 0.000 0.440 368 V N 1.692 121.638 119.914 0.053 0.000 2.220 368 V HA -0.353 3.767 4.120 -0.000 0.000 0.250 368 V C 2.451 178.579 176.094 0.056 0.000 1.056 368 V CA 2.238 64.581 62.300 0.071 0.000 1.016 368 V CB -0.738 31.149 31.823 0.106 0.000 0.639 368 V HN 0.557 nan 8.190 nan 0.000 0.446 369 L N 0.083 121.338 121.223 0.052 0.000 2.191 369 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 369 L C 2.573 179.460 176.870 0.029 0.000 1.103 369 L CA 2.007 56.871 54.840 0.040 0.000 0.769 369 L CB -0.497 41.586 42.059 0.039 0.000 0.908 369 L HN 0.515 nan 8.230 nan 0.000 0.438 370 K N -0.020 120.396 120.400 0.027 0.000 2.439 370 K HA -0.114 4.206 4.320 -0.000 0.000 0.197 370 K C 1.670 178.281 176.600 0.018 0.000 1.041 370 K CA 0.982 57.280 56.287 0.019 0.000 0.970 370 K CB 0.108 32.618 32.500 0.016 0.000 0.773 370 K HN 0.344 nan 8.250 nan 0.000 0.479 371 L N -0.314 120.924 121.223 0.025 0.000 2.316 371 L HA 0.138 4.477 4.340 -0.000 0.000 0.207 371 L C 2.480 179.361 176.870 0.018 0.000 1.070 371 L CA 0.125 54.979 54.840 0.024 0.000 0.820 371 L CB -0.042 42.038 42.059 0.035 0.000 0.992 371 L HN 0.071 nan 8.230 nan 0.000 0.466 372 R N 0.458 120.969 120.500 0.019 0.000 2.075 372 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 372 R C 2.168 178.473 176.300 0.008 0.000 1.114 372 R CA 1.389 57.495 56.100 0.010 0.000 0.972 372 R CB -0.067 30.239 30.300 0.011 0.000 0.869 372 R HN 0.076 nan 8.270 nan 0.000 0.437 373 K N -1.431 118.977 120.400 0.012 0.000 2.211 373 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 373 K C 1.712 178.317 176.600 0.008 0.000 1.052 373 K CA 1.019 57.312 56.287 0.010 0.000 0.973 373 K CB 0.001 32.508 32.500 0.013 0.000 0.766 373 K HN 0.262 nan 8.250 nan 0.000 0.466 374 G N 0.917 109.722 108.800 0.008 0.000 2.456 374 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 374 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 374 G C 1.232 176.135 174.900 0.005 0.000 1.215 374 G CA 0.303 45.407 45.100 0.006 0.000 0.805 374 G HN 0.045 nan 8.290 nan 0.000 0.537 375 L N 0.768 121.995 121.223 0.007 0.000 1.950 375 L HA 0.147 4.487 4.340 -0.000 0.000 0.210 375 L C 2.261 179.133 176.870 0.004 0.000 1.079 375 L CA 1.206 56.049 54.840 0.006 0.000 0.754 375 L CB -0.714 41.350 42.059 0.007 0.000 0.889 375 L HN 0.238 nan 8.230 nan 0.000 0.433 376 I N -1.696 118.876 120.570 0.003 0.000 3.852 376 I HA 0.044 4.214 4.170 -0.000 0.000 0.170 376 I C 0.953 177.070 176.117 0.001 0.000 1.534 376 I CA -0.412 60.888 61.300 0.001 0.000 0.791 376 I CB -0.252 37.746 38.000 -0.003 0.000 1.878 376 I HN 0.099 nan 8.210 nan 0.000 0.942 377 D N 0.323 120.722 120.400 -0.002 0.000 2.158 377 D HA 0.161 4.801 4.640 -0.000 0.000 0.275 377 D C 0.517 176.817 176.300 -0.000 0.000 1.170 377 D CA 0.423 54.422 54.000 -0.002 0.000 1.007 377 D CB -0.192 40.605 40.800 -0.006 0.000 1.144 377 D HN 0.529 nan 8.370 nan 0.000 0.509 385 E N -0.086 120.121 120.200 0.012 0.000 2.065 385 E HA -0.206 4.144 4.350 -0.000 0.000 0.201 385 E C 1.762 178.400 176.600 0.063 0.000 1.016 385 E CA 1.940 58.368 56.400 0.046 0.000 0.818 385 E CB 0.014 29.749 29.700 0.059 0.000 0.749 385 E HN 0.331 nan 8.360 nan 0.000 0.453 386 V N 1.140 121.076 119.914 0.038 0.000 2.231 386 V HA -0.232 3.888 4.120 -0.000 0.000 0.239 386 V C 2.463 178.382 176.094 -0.292 0.000 1.035 386 V CA 2.262 64.579 62.300 0.029 0.000 0.989 386 V CB -1.382 30.449 31.823 0.014 0.000 0.636 386 V HN 0.433 nan 8.190 nan 0.000 0.457 387 G N -0.773 107.852 108.800 -0.292 0.000 2.591 387 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 387 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 387 G C 1.542 176.189 174.900 -0.422 0.000 1.113 387 G CA 1.287 46.141 45.100 -0.409 0.000 0.740 387 G HN 0.717 nan 8.290 nan 0.000 0.569 388 A N 1.520 124.169 122.820 -0.286 0.000 1.836 388 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 388 A C 1.384 178.886 177.584 -0.136 0.000 1.214 388 A CA 1.231 53.191 52.037 -0.129 0.000 0.636 388 A CB -1.063 17.946 19.000 0.015 0.000 0.847 388 A HN 0.786 nan 8.150 nan 0.000 0.451 389 F N -2.205 117.770 119.950 0.042 0.000 2.696 389 F HA 0.259 4.786 4.527 -0.000 0.000 0.319 389 F C 1.096 176.961 175.800 0.107 0.000 1.218 389 F CA -0.098 57.950 58.000 0.080 0.000 1.369 389 F CB -0.371 38.673 39.000 0.075 0.000 1.111 389 F HN 0.284 nan 8.300 nan 0.000 0.615 390 F N 0.241 120.398 119.950 0.346 0.000 2.085 390 F HA 0.285 4.812 4.527 -0.000 0.000 0.284 390 F C 2.045 178.068 175.800 0.371 0.000 1.127 390 F CA 1.919 60.043 58.000 0.207 0.000 1.164 390 F CB -0.466 38.623 39.000 0.148 0.000 1.035 390 F HN 0.569 nan 8.300 nan 0.000 0.481 391 G N -0.587 108.696 108.800 0.806 0.000 3.314 391 G HA2 0.222 4.182 3.960 -0.000 0.000 0.230 391 G HA3 0.222 4.182 3.960 -0.000 0.000 0.230 391 G C -0.778 174.251 174.900 0.214 0.000 1.058 391 G CA 0.131 45.560 45.100 0.548 0.000 0.926 391 G HN 0.129 nan 8.290 nan 0.000 0.564 392 V N 3.293 123.138 119.914 -0.114 0.000 2.446 392 V HA 0.204 4.324 4.120 -0.000 0.000 0.276 392 V C 0.957 176.393 176.094 -1.097 0.000 1.030 392 V CA -0.212 61.825 62.300 -0.438 0.000 1.033 392 V CB 0.043 31.702 31.823 -0.274 0.000 0.993 392 V HN 0.250 nan 8.190 nan 0.000 0.477 393 T N 6.044 120.247 114.554 -0.584 0.000 2.870 393 T HA -0.138 4.212 4.350 -0.000 0.000 0.311 393 T C 1.437 175.837 174.700 -0.501 0.000 1.052 393 T CA 0.175 62.010 62.100 -0.443 0.000 1.131 393 T CB -0.007 68.764 68.868 -0.162 0.000 1.082 393 T HN 0.750 nan 8.240 nan 0.000 0.511 394 R N 1.441 121.851 120.500 -0.151 0.000 2.332 394 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 394 R C 2.027 178.320 176.300 -0.012 0.000 1.160 394 R CA 1.147 57.281 56.100 0.056 0.000 1.020 394 R CB -0.192 30.214 30.300 0.177 0.000 0.859 394 R HN 0.723 nan 8.270 nan 0.000 0.478 395 E N 0.052 120.211 120.200 -0.068 0.000 2.447 395 E HA 0.033 4.382 4.350 -0.000 0.000 0.195 395 E C 1.350 177.916 176.600 -0.057 0.000 1.028 395 E CA -0.012 56.362 56.400 -0.043 0.000 0.876 395 E CB 0.247 29.925 29.700 -0.036 0.000 0.885 395 E HN 0.167 nan 8.360 nan 0.000 0.500 396 R N 0.047 120.485 120.500 -0.104 0.000 2.334 396 R HA 0.192 4.532 4.340 -0.000 0.000 0.216 396 R C 1.478 177.744 176.300 -0.057 0.000 0.905 396 R CA -0.033 56.015 56.100 -0.087 0.000 1.064 396 R CB 0.322 30.550 30.300 -0.121 0.000 1.046 396 R HN 0.153 nan 8.270 nan 0.000 0.508 397 I N 0.827 121.377 120.570 -0.032 0.000 2.260 397 I HA -0.199 3.971 4.170 -0.000 0.000 0.237 397 I C 2.491 178.627 176.117 0.032 0.000 1.075 397 I CA 0.618 61.940 61.300 0.037 0.000 1.376 397 I CB -0.334 37.735 38.000 0.115 0.000 1.107 397 I HN 0.101 nan 8.210 nan 0.000 0.420 398 R N 1.459 121.976 120.500 0.028 0.000 2.127 398 R HA -0.200 4.140 4.340 -0.000 0.000 0.238 398 R C 1.795 178.100 176.300 0.009 0.000 1.134 398 R CA 1.477 57.590 56.100 0.022 0.000 0.975 398 R CB -1.150 29.161 30.300 0.018 0.000 0.865 398 R HN 0.422 nan 8.270 nan 0.000 0.447 399 Q N 0.843 120.642 119.800 -0.001 0.000 2.047 399 Q HA -0.130 4.210 4.340 -0.000 0.000 0.211 399 Q C 2.288 178.287 176.000 -0.003 0.000 1.005 399 Q CA 2.382 58.180 55.803 -0.009 0.000 0.866 399 Q CB -0.164 28.562 28.738 -0.021 0.000 0.938 399 Q HN 0.551 nan 8.270 nan 0.000 0.414 400 I N -0.606 119.965 120.570 0.003 0.000 3.265 400 I HA -0.078 4.092 4.170 -0.000 0.000 0.282 400 I C 2.318 178.446 176.117 0.018 0.000 1.207 400 I CA 0.166 61.471 61.300 0.009 0.000 1.449 400 I CB -0.221 37.785 38.000 0.010 0.000 1.121 400 I HN 0.248 nan 8.210 nan 0.000 0.442 401 E N 2.068 122.282 120.200 0.024 0.000 2.035 401 E HA -0.276 4.074 4.350 -0.000 0.000 0.204 401 E C 1.742 178.357 176.600 0.024 0.000 1.025 401 E CA 1.950 58.368 56.400 0.030 0.000 0.835 401 E CB 0.055 29.777 29.700 0.037 0.000 0.764 401 E HN 0.439 nan 8.360 nan 0.000 0.457 402 N N -0.092 118.618 118.700 0.018 0.000 2.300 402 N HA -0.074 4.666 4.740 -0.000 0.000 0.179 402 N C 1.632 177.145 175.510 0.006 0.000 1.016 402 N CA 0.589 53.647 53.050 0.012 0.000 0.876 402 N CB -0.018 38.474 38.487 0.007 0.000 0.979 402 N HN 0.056 nan 8.380 nan 0.000 0.432 403 K N 1.061 121.462 120.400 0.002 0.000 2.296 403 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 403 K C 1.589 178.193 176.600 0.007 0.000 1.048 403 K CA 0.182 56.467 56.287 -0.004 0.000 0.966 403 K CB 0.112 32.607 32.500 -0.009 0.000 0.754 403 K HN 0.111 nan 8.250 nan 0.000 0.466 404 A N 0.398 123.228 122.820 0.017 0.000 1.911 404 A HA 0.004 4.324 4.320 -0.000 0.000 0.212 404 A C 2.085 179.692 177.584 0.039 0.000 1.189 404 A CA 0.321 52.374 52.037 0.028 0.000 0.639 404 A CB -0.345 18.671 19.000 0.026 0.000 0.839 404 A HN 0.190 nan 8.150 nan 0.000 0.449 405 L N -0.194 121.050 121.223 0.035 0.000 2.127 405 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 405 L C 2.352 179.256 176.870 0.057 0.000 1.089 405 L CA 1.667 56.532 54.840 0.041 0.000 0.757 405 L CB -0.147 41.933 42.059 0.034 0.000 0.899 405 L HN 0.331 nan 8.230 nan 0.000 0.434 406 R N -1.554 118.975 120.500 0.049 0.000 2.223 406 R HA 0.045 4.385 4.340 -0.000 0.000 0.198 406 R C 1.823 178.183 176.300 0.100 0.000 0.984 406 R CA 0.106 56.243 56.100 0.061 0.000 1.018 406 R CB -0.004 30.285 30.300 -0.018 0.000 0.945 406 R HN 0.065 nan 8.270 nan 0.000 0.479 407 K N 0.940 121.387 120.400 0.078 0.000 2.366 407 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 407 K C 1.777 178.470 176.600 0.155 0.000 1.044 407 K CA 0.571 56.916 56.287 0.097 0.000 0.973 407 K CB 0.119 32.650 32.500 0.052 0.000 0.767 407 K HN 0.230 nan 8.250 nan 0.000 0.475 408 L N 1.471 122.772 121.223 0.131 0.000 2.056 408 L HA -0.092 4.248 4.340 -0.000 0.000 0.202 408 L C 2.410 179.353 176.870 0.122 0.000 1.086 408 L CA 1.195 56.106 54.840 0.118 0.000 0.758 408 L CB -0.371 41.728 42.059 0.067 0.000 0.912 408 L HN 0.019 nan 8.230 nan 0.000 0.446 409 K N -1.078 119.393 120.400 0.119 0.000 2.113 409 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 409 K C 1.871 178.552 176.600 0.136 0.000 1.047 409 K CA 2.151 58.506 56.287 0.113 0.000 0.928 409 K CB -0.846 31.739 32.500 0.141 0.000 0.716 409 K HN 0.339 nan 8.250 nan 0.000 0.446 410 Y N 0.763 121.098 120.300 0.059 0.000 2.519 410 Y HA -0.033 4.517 4.550 -0.000 0.000 0.287 410 Y C 2.017 177.986 175.900 0.114 0.000 1.128 410 Y CA 0.861 59.001 58.100 0.066 0.000 1.282 410 Y CB -0.041 38.447 38.460 0.046 0.000 1.027 410 Y HN 0.332 nan 8.280 nan 0.000 0.551 411 H N -1.074 118.045 119.070 0.083 0.000 2.548 411 H HA 0.029 4.585 4.556 -0.000 0.000 0.265 411 H C 1.036 176.361 175.328 -0.006 0.000 0.969 411 H CA 0.388 56.458 56.048 0.038 0.000 1.155 411 H CB 0.671 30.457 29.762 0.041 0.000 1.394 411 H HN 0.179 nan 8.280 nan 0.000 0.570 412 E N -0.326 119.895 120.200 0.034 0.000 2.473 412 E HA 0.062 4.412 4.350 -0.000 0.000 0.204 412 E C 1.727 178.279 176.600 -0.080 0.000 0.994 412 E CA 0.091 56.456 56.400 -0.060 0.000 0.945 412 E CB 0.814 30.481 29.700 -0.056 0.000 0.990 412 E HN 0.268 nan 8.360 nan 0.000 0.493 413 S N 1.043 116.662 115.700 -0.135 0.000 2.461 413 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 413 S C 1.847 176.349 174.600 -0.164 0.000 1.005 413 S CA 0.484 58.533 58.200 -0.252 0.000 0.942 413 S CB 0.139 62.939 63.200 -0.666 0.000 0.776 413 S HN 0.219 nan 8.310 nan 0.000 0.514 414 R N 0.900 121.348 120.500 -0.086 0.000 2.075 414 R HA 0.072 4.412 4.340 -0.000 0.000 0.226 414 R C 0.204 176.490 176.300 -0.023 0.000 1.114 414 R CA 0.949 57.032 56.100 -0.028 0.000 0.972 414 R CB -0.226 30.104 30.300 0.050 0.000 0.869 414 R HN 0.113 nan 8.270 nan 0.000 0.437 415 T N 2.251 116.787 114.554 -0.030 0.000 3.154 415 T HA 0.228 4.578 4.350 -0.000 0.000 0.381 415 T C -0.279 174.390 174.700 -0.051 0.000 1.368 415 T CA -0.593 61.484 62.100 -0.039 0.000 1.155 415 T CB 0.865 69.704 68.868 -0.049 0.000 1.120 415 T HN 0.012 nan 8.240 nan 0.000 0.570 416 R N 3.413 123.887 120.500 -0.043 0.000 3.892 416 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 416 R C 0.888 177.166 176.300 -0.037 0.000 1.090 416 R CA 0.481 56.557 56.100 -0.039 0.000 0.947 416 R CB -0.293 29.991 30.300 -0.026 0.000 1.041 416 R HN 0.672 nan 8.270 nan 0.000 0.437 417 K N 0.487 120.858 120.400 -0.049 0.000 2.324 417 K HA 0.116 4.436 4.320 -0.000 0.000 0.222 417 K C 1.455 178.022 176.600 -0.055 0.000 1.107 417 K CA 0.101 56.357 56.287 -0.051 0.000 0.873 417 K CB 0.170 32.632 32.500 -0.064 0.000 1.270 417 K HN 0.163 nan 8.250 nan 0.000 0.456 418 L N 2.095 123.275 121.223 -0.071 0.000 2.645 418 L HA 0.102 4.442 4.340 -0.000 0.000 0.234 418 L C 1.843 178.651 176.870 -0.103 0.000 1.165 418 L CA -0.053 54.728 54.840 -0.099 0.000 0.944 418 L CB 0.087 42.081 42.059 -0.110 0.000 1.149 418 L HN 0.108 nan 8.230 nan 0.000 0.446 419 R N -0.326 120.146 120.500 -0.048 0.000 2.127 419 R HA 0.056 4.396 4.340 -0.000 0.000 0.217 419 R C 0.027 176.371 176.300 0.073 0.000 1.074 419 R CA 0.531 56.635 56.100 0.006 0.000 0.991 419 R CB -0.060 30.241 30.300 0.002 0.000 0.895 419 R HN 0.292 nan 8.270 nan 0.000 0.450 420 D N 1.695 122.121 120.400 0.044 0.000 2.416 420 D HA 0.007 4.646 4.640 -0.000 0.000 0.240 420 D C -0.409 175.958 176.300 0.111 0.000 1.250 420 D CA -0.080 53.971 54.000 0.086 0.000 0.967 420 D CB -0.123 40.702 40.800 0.041 0.000 1.059 420 D HN -0.122 nan 8.370 nan 0.000 0.512 421 F N 1.879 121.824 119.950 -0.007 0.000 2.292 421 F HA -0.161 4.366 4.527 -0.000 0.000 0.369 421 F C 1.694 177.491 175.800 -0.005 0.000 1.045 421 F CA 0.186 58.183 58.000 -0.005 0.000 0.937 421 F CB -0.025 38.974 39.000 -0.003 0.000 0.852 421 F HN 0.337 nan 8.300 nan 0.000 0.521 422 L N 1.313 122.532 121.223 -0.006 0.000 2.549 422 L HA -0.109 4.231 4.340 -0.000 0.000 0.230 422 L C 1.262 178.155 176.870 0.038 0.000 1.162 422 L CA 0.730 55.572 54.840 0.003 0.000 0.834 422 L CB -0.449 41.581 42.059 -0.049 0.000 0.947 422 L HN 0.517 nan 8.230 nan 0.000 0.452 423 D N 0.000 120.458 120.400 0.096 0.000 6.856 423 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 423 D CA 0.000 54.078 54.000 0.129 0.000 0.868 423 D CB 0.000 40.884 40.800 0.140 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683