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 1zed_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIPVEEENPD FWNREAAEAL GAAKKLQPAQ TAAKNLIIFL GDGMGVSTVT DATA SEQUENCE AARILKGQKK DKLGPEIPLA MDRFPYVALS KTYNVDKHVP DSGATATAYL DATA SEQUENCE CGVKGNFQTI GLSAAARFNQ cNTTRGNEVI SVMNRAKKAG KSVGVVTTTR DATA SEQUENCE VQHASPAGTY AHTVNRNWYS DADVPASARQ EGcQDIATQL ISNMDIDVIL DATA SEQUENCE GGGRKYMFRM GTPDPEYPDD YSQGGTRLDG KNLVQEWLAK RQGARYVWNR DATA SEQUENCE TELMQASLDP SVTHLMGLFE PGDMKYEIHR DSTLDPSLME MTEAALRLLS DATA SEQUENCE RNPRGFFLFV EGGRIDHGHH ESRAYRALTE TIMFDDAIER AGQLTSEEDT DATA SEQUENCE LSLVTADHSH VFSFGGYPLR GSSIFGLAPG KARDRKAYTV LLYGNGPGYV DATA SEQUENCE LKDGARPDVT ESESGSPEYR QQSAVPLDEE THAGEDVAVF ARGPQAHLVH DATA SEQUENCE GVQEQTFIAH VMAFAAcLEP YTAcDLAPPA G 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.119 176.117 0.003 0.000 1.063 1 I CA 0.000 61.302 61.300 0.003 0.000 1.566 1 I CB 0.000 38.000 38.000 0.001 0.000 1.214 2 I N 7.652 128.221 120.570 -0.001 0.000 2.301 2 I HA 0.475 4.644 4.170 -0.001 0.000 0.292 2 I C -1.764 174.341 176.117 -0.021 0.000 1.046 2 I CA -1.638 59.660 61.300 -0.003 0.000 1.282 2 I CB 1.631 39.630 38.000 -0.001 0.000 1.409 2 I HN 0.665 nan 8.210 nan 0.000 0.484 3 P HA 0.070 nan 4.420 nan 0.000 0.271 3 P C 0.898 178.135 177.300 -0.105 0.000 1.226 3 P CA -0.193 62.860 63.100 -0.077 0.000 0.765 3 P CB 1.482 33.115 31.700 -0.111 0.000 0.835 4 V N 3.658 123.519 119.914 -0.090 0.000 2.407 4 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 4 V C 2.514 178.536 176.094 -0.120 0.000 1.055 4 V CA 2.329 64.583 62.300 -0.077 0.000 1.049 4 V CB -1.240 30.553 31.823 -0.050 0.000 0.662 4 V HN 0.676 nan 8.190 nan 0.000 0.455 5 E N 0.789 120.873 120.200 -0.193 0.000 2.153 5 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 5 E C 1.702 178.006 176.600 -0.494 0.000 0.988 5 E CA 1.674 57.913 56.400 -0.269 0.000 0.811 5 E CB -0.378 29.156 29.700 -0.276 0.000 0.746 5 E HN 0.709 nan 8.360 nan 0.000 0.466 6 E N 0.700 120.549 120.200 -0.585 0.000 2.502 6 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 6 E C 1.340 177.985 176.600 0.075 0.000 1.062 6 E CA 0.294 56.396 56.400 -0.496 0.000 0.867 6 E CB 0.139 29.677 29.700 -0.270 0.000 0.888 6 E HN 0.457 nan 8.360 nan 0.000 0.510 7 E N 0.867 121.072 120.200 0.008 0.000 2.358 7 E HA -0.044 4.305 4.350 -0.001 0.000 0.195 7 E C 0.506 177.172 176.600 0.109 0.000 1.010 7 E CA 0.077 56.521 56.400 0.074 0.000 0.856 7 E CB -0.013 29.701 29.700 0.024 0.000 0.795 7 E HN 0.142 nan 8.360 nan 0.000 0.504 8 N N 1.365 120.126 118.700 0.103 0.000 2.419 8 N HA 0.044 4.783 4.740 -0.001 0.000 0.264 8 N C -1.874 173.778 175.510 0.236 0.000 1.031 8 N CA -1.874 51.252 53.050 0.127 0.000 0.951 8 N CB 1.180 39.717 38.487 0.085 0.000 1.101 8 N HN -0.234 nan 8.380 nan 0.000 0.488 9 P HA -0.150 nan 4.420 nan 0.000 0.218 9 P C 0.286 177.740 177.300 0.257 0.000 1.148 9 P CA 1.090 64.366 63.100 0.294 0.000 0.822 9 P CB 0.248 32.051 31.700 0.172 0.000 0.784 10 D N -0.884 119.612 120.400 0.160 0.000 2.172 10 D HA -0.204 4.435 4.640 -0.001 0.000 0.196 10 D C 1.708 178.049 176.300 0.069 0.000 0.999 10 D CA 0.920 54.978 54.000 0.098 0.000 0.856 10 D CB -1.073 39.767 40.800 0.065 0.000 0.934 10 D HN 0.196 nan 8.370 nan 0.000 0.453 11 F N -0.162 119.733 119.950 -0.091 0.000 2.095 11 F HA -0.192 4.334 4.527 -0.002 0.000 0.298 11 F C 1.949 177.541 175.800 -0.347 0.000 1.104 11 F CA 1.574 59.397 58.000 -0.295 0.000 1.232 11 F CB -0.425 38.270 39.000 -0.509 0.000 0.987 11 F HN -0.033 nan 8.300 nan 0.000 0.475 12 W N 0.507 121.921 121.300 0.189 0.000 2.418 12 W HA -0.097 4.562 4.660 -0.002 0.000 0.292 12 W C 2.295 178.804 176.519 -0.017 0.000 1.213 12 W CA 0.749 58.144 57.345 0.083 0.000 1.283 12 W CB -0.742 28.811 29.460 0.155 0.000 1.119 12 W HN -0.072 nan 8.180 nan 0.000 0.542 13 N N 0.419 119.232 118.700 0.188 0.000 2.142 13 N HA -0.102 4.637 4.740 -0.001 0.000 0.186 13 N C 1.663 177.175 175.510 0.004 0.000 1.023 13 N CA 1.199 54.304 53.050 0.092 0.000 0.852 13 N CB -0.584 37.953 38.487 0.083 0.000 0.998 13 N HN 0.229 nan 8.380 nan 0.000 0.424 14 R N 0.875 121.335 120.500 -0.067 0.000 2.073 14 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 14 R C 1.972 178.178 176.300 -0.156 0.000 1.134 14 R CA 0.822 56.850 56.100 -0.120 0.000 0.952 14 R CB -0.168 30.032 30.300 -0.166 0.000 0.850 14 R HN 0.277 nan 8.270 nan 0.000 0.433 15 E N 0.912 120.961 120.200 -0.253 0.000 2.085 15 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 15 E C 1.742 178.296 176.600 -0.078 0.000 0.994 15 E CA 1.618 57.881 56.400 -0.229 0.000 0.801 15 E CB 0.013 29.512 29.700 -0.334 0.000 0.743 15 E HN 0.320 nan 8.360 nan 0.000 0.453 16 A N 1.085 123.898 122.820 -0.011 0.000 1.897 16 A HA 0.038 4.357 4.320 -0.001 0.000 0.215 16 A C 2.438 180.025 177.584 0.004 0.000 1.181 16 A CA 1.806 53.860 52.037 0.027 0.000 0.620 16 A CB -0.634 18.406 19.000 0.067 0.000 0.821 16 A HN 0.352 nan 8.150 nan 0.000 0.443 17 A N 0.030 122.845 122.820 -0.009 0.000 1.908 17 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 17 A C 1.893 179.463 177.584 -0.024 0.000 1.181 17 A CA 1.824 53.853 52.037 -0.013 0.000 0.627 17 A CB -0.548 18.442 19.000 -0.018 0.000 0.818 17 A HN 0.626 nan 8.150 nan 0.000 0.445 18 E N -0.316 119.858 120.200 -0.043 0.000 2.077 18 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 18 E C 2.320 178.900 176.600 -0.033 0.000 0.989 18 E CA 1.042 57.414 56.400 -0.047 0.000 0.800 18 E CB -0.306 29.351 29.700 -0.072 0.000 0.746 18 E HN 0.622 nan 8.360 nan 0.000 0.452 19 A N 0.945 123.749 122.820 -0.025 0.000 1.902 19 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 19 A C 2.175 179.756 177.584 -0.005 0.000 1.181 19 A CA 1.113 53.143 52.037 -0.011 0.000 0.623 19 A CB -0.632 18.371 19.000 0.006 0.000 0.818 19 A HN 0.146 nan 8.150 nan 0.000 0.443 20 L N -0.779 120.443 121.223 -0.002 0.000 2.046 20 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 20 L C 2.843 179.711 176.870 -0.004 0.000 1.077 20 L CA 1.053 55.894 54.840 0.002 0.000 0.747 20 L CB -0.774 41.288 42.059 0.005 0.000 0.896 20 L HN 0.495 nan 8.230 nan 0.000 0.432 21 G N -0.464 108.330 108.800 -0.010 0.000 2.418 21 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.217 21 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.217 21 G C 1.762 176.653 174.900 -0.015 0.000 1.158 21 G CA 0.826 45.918 45.100 -0.013 0.000 0.771 21 G HN 0.468 nan 8.290 nan 0.000 0.545 22 A N 1.193 124.001 122.820 -0.020 0.000 1.898 22 A HA 0.289 4.608 4.320 -0.001 0.000 0.216 22 A C 2.835 180.405 177.584 -0.024 0.000 1.181 22 A CA 2.223 54.245 52.037 -0.025 0.000 0.620 22 A CB -0.844 18.137 19.000 -0.031 0.000 0.819 22 A HN 0.816 nan 8.150 nan 0.000 0.442 23 A N -0.059 122.751 122.820 -0.016 0.000 1.908 23 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 23 A C 2.086 179.672 177.584 0.005 0.000 1.181 23 A CA 1.909 53.942 52.037 -0.007 0.000 0.627 23 A CB -0.444 18.559 19.000 0.006 0.000 0.818 23 A HN 0.559 nan 8.150 nan 0.000 0.445 24 K N -0.386 120.016 120.400 0.003 0.000 2.288 24 K HA -0.049 4.270 4.320 -0.001 0.000 0.201 24 K C 1.709 178.312 176.600 0.005 0.000 1.048 24 K CA 1.196 57.487 56.287 0.007 0.000 0.956 24 K CB -0.066 32.436 32.500 0.003 0.000 0.746 24 K HN 0.425 nan 8.250 nan 0.000 0.461 25 K N 0.674 121.073 120.400 -0.002 0.000 2.366 25 K HA 0.063 4.382 4.320 -0.001 0.000 0.198 25 K C 0.317 176.919 176.600 0.004 0.000 1.044 25 K CA 0.138 56.423 56.287 -0.003 0.000 0.973 25 K CB 0.037 32.530 32.500 -0.011 0.000 0.767 25 K HN 0.074 nan 8.250 nan 0.000 0.475 26 L N 2.261 123.491 121.223 0.011 0.000 2.499 26 L HA -0.023 4.316 4.340 -0.001 0.000 0.273 26 L C 0.092 176.998 176.870 0.059 0.000 1.195 26 L CA 0.592 55.458 54.840 0.043 0.000 0.882 26 L CB 0.249 42.343 42.059 0.059 0.000 1.133 26 L HN 0.154 nan 8.230 nan 0.000 0.483 27 Q N 4.090 123.925 119.800 0.057 0.000 2.359 27 Q HA 0.447 4.786 4.340 -0.001 0.000 0.274 27 Q C -2.328 173.648 176.000 -0.041 0.000 1.074 27 Q CA -1.811 53.992 55.803 0.001 0.000 0.810 27 Q CB 2.660 31.392 28.738 -0.012 0.000 1.342 27 Q HN 0.435 nan 8.270 nan 0.000 0.427 28 P HA 0.219 nan 4.420 nan 0.000 0.275 28 P C -1.126 176.073 177.300 -0.169 0.000 1.227 28 P CA -0.211 62.610 63.100 -0.465 0.000 0.781 28 P CB 0.812 31.930 31.700 -0.971 0.000 0.906 29 A N 2.275 125.078 122.820 -0.028 0.000 2.407 29 A HA 0.447 4.766 4.320 -0.001 0.000 0.248 29 A C 1.277 178.890 177.584 0.049 0.000 1.082 29 A CA 0.238 52.296 52.037 0.034 0.000 0.785 29 A CB -0.130 18.915 19.000 0.074 0.000 1.020 29 A HN 0.654 nan 8.150 nan 0.000 0.489 30 Q N 0.526 120.344 119.800 0.031 0.000 2.319 30 Q HA 0.338 4.677 4.340 -0.001 0.000 0.202 30 Q C 0.725 176.743 176.000 0.030 0.000 0.896 30 Q CA 0.945 56.771 55.803 0.038 0.000 0.942 30 Q CB -0.588 28.163 28.738 0.021 0.000 1.083 30 Q HN 1.147 nan 8.270 nan 0.000 0.510 31 T N -3.284 111.284 114.554 0.023 0.000 2.940 31 T HA 0.828 5.177 4.350 -0.001 0.000 0.288 31 T C 0.317 175.005 174.700 -0.020 0.000 1.033 31 T CA -0.266 61.834 62.100 -0.002 0.000 1.033 31 T CB 1.682 70.549 68.868 -0.002 0.000 1.079 31 T HN 0.557 nan 8.240 nan 0.000 0.496 32 A N 1.146 123.933 122.820 -0.054 0.000 2.313 32 A HA 0.729 5.048 4.320 -0.001 0.000 0.261 32 A C 0.694 178.238 177.584 -0.067 0.000 1.090 32 A CA -0.497 51.484 52.037 -0.094 0.000 0.807 32 A CB -0.462 18.470 19.000 -0.114 0.000 1.055 32 A HN 1.434 nan 8.150 nan 0.000 0.492 33 A N 0.101 122.872 122.820 -0.080 0.000 2.366 33 A HA 0.415 4.734 4.320 -0.001 0.000 0.272 33 A C 1.121 178.652 177.584 -0.089 0.000 1.135 33 A CA -0.063 51.929 52.037 -0.074 0.000 0.804 33 A CB 0.301 19.260 19.000 -0.069 0.000 1.064 33 A HN 0.969 nan 8.150 nan 0.000 0.499 34 K N 1.981 122.322 120.400 -0.100 0.000 2.076 34 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 34 K C -0.054 176.426 176.600 -0.200 0.000 1.051 34 K CA 0.979 57.198 56.287 -0.113 0.000 0.949 34 K CB -0.038 32.404 32.500 -0.096 0.000 0.726 34 K HN 0.800 nan 8.250 nan 0.000 0.443 35 N N 0.382 118.898 118.700 -0.307 0.000 2.335 35 N HA 0.352 5.091 4.740 -0.001 0.000 0.304 35 N C -1.216 174.057 175.510 -0.395 0.000 1.135 35 N CA -0.483 52.209 53.050 -0.598 0.000 0.817 35 N CB 1.983 39.836 38.487 -1.057 0.000 1.294 35 N HN -0.000 nan 8.380 nan 0.000 0.497 36 L N 1.696 122.673 121.223 -0.410 0.000 2.410 36 L HA 0.608 4.947 4.340 -0.001 0.000 0.270 36 L C -0.758 175.853 176.870 -0.431 0.000 0.983 36 L CA -0.577 54.086 54.840 -0.295 0.000 0.822 36 L CB 1.940 43.907 42.059 -0.154 0.000 1.285 36 L HN 0.345 nan 8.230 nan 0.000 0.409 37 I N 4.209 124.572 120.570 -0.345 0.000 2.533 37 I HA 0.472 4.641 4.170 -0.001 0.000 0.290 37 I C -0.848 175.005 176.117 -0.441 0.000 1.056 37 I CA -0.492 60.533 61.300 -0.458 0.000 1.057 37 I CB 2.849 40.604 38.000 -0.409 0.000 1.240 37 I HN 0.491 nan 8.210 nan 0.000 0.423 38 I N 5.865 126.139 120.570 -0.494 0.000 2.389 38 I HA 0.458 4.627 4.170 -0.001 0.000 0.288 38 I C -1.375 174.525 176.117 -0.362 0.000 0.999 38 I CA -0.409 60.756 61.300 -0.226 0.000 1.129 38 I CB 0.963 38.999 38.000 0.059 0.000 1.288 38 I HN 0.348 nan 8.210 nan 0.000 0.444 39 F N 8.045 127.995 119.950 -0.000 0.000 2.385 39 F HA 0.404 4.930 4.527 -0.001 0.000 0.360 39 F C -0.336 175.559 175.800 0.159 0.000 1.122 39 F CA -0.684 57.347 58.000 0.052 0.000 1.090 39 F CB 1.352 40.315 39.000 -0.061 0.000 1.150 39 F HN 0.230 nan 8.300 nan 0.000 0.472 40 L N 4.039 125.341 121.223 0.133 0.000 2.316 40 L HA 0.575 4.914 4.340 -0.001 0.000 0.280 40 L C -0.124 176.443 176.870 -0.505 0.000 1.006 40 L CA -0.179 54.569 54.840 -0.154 0.000 0.836 40 L CB 0.938 42.850 42.059 -0.245 0.000 1.221 40 L HN 0.692 nan 8.230 nan 0.000 0.418 41 G N 4.019 112.414 108.800 -0.674 0.000 2.457 41 G HA2 0.083 4.042 3.960 -0.001 0.000 0.316 41 G HA3 0.083 4.042 3.960 -0.001 0.000 0.316 41 G C -0.167 174.426 174.900 -0.512 0.000 1.030 41 G CA -0.382 44.084 45.100 -1.056 0.000 1.073 41 G HN 0.676 nan 8.290 nan 0.000 0.430 42 D N 2.189 122.334 120.400 -0.425 0.000 2.363 42 D HA 0.305 4.944 4.640 -0.001 0.000 0.263 42 D C 1.448 177.608 176.300 -0.233 0.000 1.258 42 D CA 1.381 55.220 54.000 -0.269 0.000 0.907 42 D CB 0.705 41.434 40.800 -0.118 0.000 1.107 42 D HN 0.740 nan 8.370 nan 0.000 0.495 43 G N 4.196 112.761 108.800 -0.392 0.000 2.157 43 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.248 43 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.248 43 G C 0.690 175.642 174.900 0.086 0.000 0.979 43 G CA 0.265 45.318 45.100 -0.078 0.000 0.650 43 G HN 0.564 nan 8.290 nan 0.000 0.529 44 M N 2.332 121.886 119.600 -0.076 0.000 3.422 44 M HA 0.443 4.922 4.480 -0.001 0.000 0.248 44 M C 1.127 177.463 176.300 0.060 0.000 1.433 44 M CA 0.514 55.813 55.300 -0.002 0.000 1.592 44 M CB -0.739 31.811 32.600 -0.083 0.000 1.078 44 M HN 0.286 nan 8.290 nan 0.000 0.578 45 G N 0.945 109.815 108.800 0.117 0.000 2.588 45 G HA2 0.276 4.235 3.960 -0.001 0.000 0.278 45 G HA3 0.276 4.235 3.960 -0.001 0.000 0.278 45 G C 0.733 175.721 174.900 0.147 0.000 1.307 45 G CA -0.721 44.451 45.100 0.120 0.000 1.016 45 G HN 0.393 nan 8.290 nan 0.000 0.503 46 V N 0.690 120.680 119.914 0.126 0.000 2.343 46 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 46 V C 3.244 179.433 176.094 0.158 0.000 1.051 46 V CA 2.585 64.960 62.300 0.125 0.000 1.036 46 V CB -0.595 31.278 31.823 0.083 0.000 0.654 46 V HN 0.846 nan 8.190 nan 0.000 0.451 47 S N -0.597 115.212 115.700 0.182 0.000 2.399 47 S HA -0.216 4.253 4.470 -0.001 0.000 0.231 47 S C 1.904 176.730 174.600 0.376 0.000 1.022 47 S CA 1.851 60.186 58.200 0.225 0.000 0.983 47 S CB -0.766 62.529 63.200 0.159 0.000 0.803 47 S HN 0.574 nan 8.310 nan 0.000 0.480 48 T N 2.301 117.087 114.554 0.387 0.000 2.777 48 T HA 0.010 4.359 4.350 -0.001 0.000 0.266 48 T C 1.922 176.721 174.700 0.166 0.000 1.040 48 T CA 1.328 63.608 62.100 0.301 0.000 1.141 48 T CB -0.558 68.446 68.868 0.226 0.000 0.868 48 T HN 0.289 nan 8.240 nan 0.000 0.444 49 V N 1.669 121.673 119.914 0.150 0.000 2.261 49 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 49 V C 2.804 178.944 176.094 0.077 0.000 1.047 49 V CA 2.124 64.489 62.300 0.109 0.000 1.015 49 V CB -1.188 30.734 31.823 0.165 0.000 0.642 49 V HN 0.518 nan 8.190 nan 0.000 0.446 50 T N 0.348 114.964 114.554 0.103 0.000 2.708 50 T HA -0.147 4.202 4.350 -0.001 0.000 0.266 50 T C 2.067 176.750 174.700 -0.028 0.000 1.037 50 T CA 1.615 63.757 62.100 0.070 0.000 1.146 50 T CB -0.473 68.474 68.868 0.130 0.000 0.865 50 T HN 0.566 nan 8.240 nan 0.000 0.435 51 A N 1.502 124.293 122.820 -0.049 0.000 1.902 51 A HA 0.114 4.434 4.320 -0.001 0.000 0.217 51 A C 2.643 180.124 177.584 -0.172 0.000 1.181 51 A CA 1.900 53.806 52.037 -0.218 0.000 0.623 51 A CB -1.115 17.873 19.000 -0.020 0.000 0.818 51 A HN 0.512 nan 8.150 nan 0.000 0.443 52 A N -0.436 122.340 122.820 -0.074 0.000 1.933 52 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 52 A C 2.242 179.771 177.584 -0.092 0.000 1.175 52 A CA 1.679 53.663 52.037 -0.088 0.000 0.628 52 A CB -0.514 18.453 19.000 -0.054 0.000 0.814 52 A HN 0.567 nan 8.150 nan 0.000 0.444 53 R N -0.207 120.252 120.500 -0.069 0.000 2.083 53 R HA -0.124 4.215 4.340 -0.001 0.000 0.237 53 R C 1.934 178.191 176.300 -0.071 0.000 1.137 53 R CA 1.948 58.013 56.100 -0.058 0.000 0.951 53 R CB -0.409 29.878 30.300 -0.022 0.000 0.851 53 R HN 0.552 nan 8.270 nan 0.000 0.434 54 I N 0.723 121.231 120.570 -0.104 0.000 2.226 54 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 54 I C 2.348 178.384 176.117 -0.135 0.000 1.100 54 I CA 0.681 61.910 61.300 -0.118 0.000 1.374 54 I CB -0.245 37.641 38.000 -0.190 0.000 1.057 54 I HN 0.254 nan 8.210 nan 0.000 0.413 55 L N 1.165 122.280 121.223 -0.180 0.000 2.017 55 L HA -0.221 4.118 4.340 -0.001 0.000 0.208 55 L C 2.431 179.244 176.870 -0.095 0.000 1.073 55 L CA 1.938 56.680 54.840 -0.163 0.000 0.745 55 L CB -0.683 41.258 42.059 -0.196 0.000 0.894 55 L HN 0.083 nan 8.230 nan 0.000 0.432 56 K N -1.004 119.343 120.400 -0.087 0.000 2.097 56 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 56 K C 1.989 178.558 176.600 -0.052 0.000 1.050 56 K CA 1.202 57.448 56.287 -0.067 0.000 0.938 56 K CB -0.548 31.909 32.500 -0.072 0.000 0.718 56 K HN 0.493 nan 8.250 nan 0.000 0.442 57 G N 0.658 109.429 108.800 -0.049 0.000 2.440 57 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 57 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 57 G C 1.282 176.166 174.900 -0.026 0.000 1.154 57 G CA 0.661 45.742 45.100 -0.031 0.000 0.767 57 G HN 0.402 nan 8.290 nan 0.000 0.552 58 Q N -0.213 119.567 119.800 -0.033 0.000 2.172 58 Q HA 0.023 4.362 4.340 -0.001 0.000 0.200 58 Q C 2.547 178.538 176.000 -0.014 0.000 0.964 58 Q CA 0.587 56.377 55.803 -0.022 0.000 0.855 58 Q CB -0.010 28.711 28.738 -0.027 0.000 0.918 58 Q HN 0.204 nan 8.270 nan 0.000 0.444 59 K N 1.365 121.753 120.400 -0.021 0.000 2.103 59 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 59 K C 1.000 177.592 176.600 -0.013 0.000 1.048 59 K CA 1.102 57.381 56.287 -0.013 0.000 0.930 59 K CB -0.067 32.419 32.500 -0.024 0.000 0.716 59 K HN 0.191 nan 8.250 nan 0.000 0.444 60 K N 0.204 120.593 120.400 -0.019 0.000 2.774 60 K HA 0.024 4.343 4.320 -0.001 0.000 0.297 60 K C 1.210 177.804 176.600 -0.010 0.000 1.044 60 K CA 0.848 57.126 56.287 -0.016 0.000 1.011 60 K CB 0.001 32.489 32.500 -0.019 0.000 1.214 60 K HN 0.163 nan 8.250 nan 0.000 0.477 61 D N 1.067 121.462 120.400 -0.009 0.000 2.587 61 D HA 0.076 4.715 4.640 -0.001 0.000 0.233 61 D C -0.216 176.080 176.300 -0.006 0.000 1.213 61 D CA -0.058 53.938 54.000 -0.006 0.000 0.827 61 D CB 0.007 40.803 40.800 -0.006 0.000 1.006 61 D HN 0.086 nan 8.370 nan 0.000 0.490 62 K N -0.728 119.668 120.400 -0.006 0.000 2.313 62 K HA 0.599 4.918 4.320 -0.001 0.000 0.235 62 K C 1.048 177.647 176.600 -0.002 0.000 1.035 62 K CA -0.802 55.483 56.287 -0.003 0.000 0.868 62 K CB 1.655 34.154 32.500 -0.001 0.000 1.232 62 K HN 0.066 nan 8.250 nan 0.000 0.459 63 L N 0.216 121.442 121.223 0.004 0.000 2.240 63 L HA -0.012 4.327 4.340 -0.001 0.000 0.211 63 L C 1.379 178.254 176.870 0.009 0.000 1.106 63 L CA 1.478 56.323 54.840 0.009 0.000 0.793 63 L CB -0.187 41.882 42.059 0.016 0.000 0.927 63 L HN 1.076 nan 8.230 nan 0.000 0.446 64 G N -0.805 108.001 108.800 0.010 0.000 2.483 64 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.196 64 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.196 64 G C -1.806 173.104 174.900 0.017 0.000 2.335 64 G CA 0.143 45.241 45.100 -0.003 0.000 1.576 64 G HN 0.046 nan 8.290 nan 0.000 0.499 65 P HA 0.046 nan 4.420 nan 0.000 0.226 65 P C 1.298 178.652 177.300 0.090 0.000 1.153 65 P CA 1.738 64.880 63.100 0.070 0.000 0.777 65 P CB 0.020 31.782 31.700 0.104 0.000 0.794 66 E N -0.233 120.025 120.200 0.097 0.000 2.435 66 E HA -0.018 4.331 4.350 -0.001 0.000 0.195 66 E C 0.555 177.201 176.600 0.077 0.000 1.029 66 E CA 0.321 56.794 56.400 0.122 0.000 0.865 66 E CB -0.296 29.490 29.700 0.143 0.000 0.833 66 E HN 0.196 nan 8.360 nan 0.000 0.510 67 I N 3.622 124.219 120.570 0.044 0.000 2.312 67 I HA 0.292 4.461 4.170 -0.001 0.000 0.291 67 I C -2.314 173.806 176.117 0.006 0.000 1.031 67 I CA -2.948 58.362 61.300 0.018 0.000 1.293 67 I CB 0.563 38.564 38.000 0.000 0.000 1.403 67 I HN -0.224 nan 8.210 nan 0.000 0.484 68 P HA 0.178 nan 4.420 nan 0.000 0.268 68 P C 0.003 177.274 177.300 -0.048 0.000 1.204 68 P CA -0.211 62.881 63.100 -0.014 0.000 0.768 68 P CB 0.599 32.294 31.700 -0.009 0.000 0.842 69 L N 2.014 123.192 121.223 -0.076 0.000 2.476 69 L HA 0.094 4.433 4.340 -0.001 0.000 0.264 69 L C 1.908 178.688 176.870 -0.151 0.000 1.224 69 L CA -0.129 54.633 54.840 -0.131 0.000 0.821 69 L CB 0.000 41.950 42.059 -0.182 0.000 1.101 69 L HN 0.433 nan 8.230 nan 0.000 0.488 70 A N 2.719 125.430 122.820 -0.182 0.000 1.908 70 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 70 A C 2.084 179.553 177.584 -0.192 0.000 1.181 70 A CA 2.206 54.148 52.037 -0.159 0.000 0.627 70 A CB -0.657 18.228 19.000 -0.191 0.000 0.818 70 A HN 0.906 nan 8.150 nan 0.000 0.445 71 M N -1.551 117.762 119.600 -0.478 0.000 2.296 71 M HA -0.092 4.387 4.480 -0.001 0.000 0.265 71 M C 0.737 176.617 176.300 -0.700 0.000 1.064 71 M CA 2.124 56.859 55.300 -0.941 0.000 1.109 71 M CB -0.776 31.023 32.600 -1.335 0.000 1.396 71 M HN 0.077 nan 8.290 nan 0.000 0.430 72 D N 1.489 121.679 120.400 -0.349 0.000 2.310 72 D HA -0.059 4.580 4.640 -0.001 0.000 0.212 72 D C 1.881 178.219 176.300 0.064 0.000 0.965 72 D CA 0.924 54.881 54.000 -0.070 0.000 0.879 72 D CB -0.242 40.545 40.800 -0.022 0.000 0.921 72 D HN 0.560 nan 8.370 nan 0.000 0.510 73 R N -0.401 120.146 120.500 0.080 0.000 2.275 73 R HA 0.044 4.383 4.340 -0.001 0.000 0.199 73 R C 0.217 176.627 176.300 0.183 0.000 0.989 73 R CA -0.146 56.017 56.100 0.105 0.000 1.016 73 R CB 0.037 30.367 30.300 0.049 0.000 0.918 73 R HN 0.042 nan 8.270 nan 0.000 0.473 74 F N 2.352 122.289 119.950 -0.023 0.000 2.529 74 F HA 0.091 4.617 4.527 -0.001 0.000 0.365 74 F C -0.945 174.863 175.800 0.013 0.000 1.102 74 F CA -2.394 55.624 58.000 0.032 0.000 1.271 74 F CB 0.544 39.624 39.000 0.135 0.000 1.120 74 F HN -0.113 nan 8.300 nan 0.000 0.579 75 P HA -0.129 nan 4.420 nan 0.000 0.220 75 P C -0.614 176.475 177.300 -0.352 0.000 1.152 75 P CA 1.381 64.296 63.100 -0.310 0.000 0.812 75 P CB 0.184 31.481 31.700 -0.672 0.000 0.792 76 Y N -0.780 119.655 120.300 0.225 0.000 2.364 76 Y HA 0.459 5.008 4.550 -0.002 0.000 0.340 76 Y C 0.213 176.213 175.900 0.166 0.000 0.975 76 Y CA -1.129 57.082 58.100 0.185 0.000 1.089 76 Y CB 1.888 40.461 38.460 0.189 0.000 1.192 76 Y HN -0.376 nan 8.280 nan 0.000 0.454 77 V N 2.852 122.899 119.914 0.221 0.000 2.656 77 V HA 0.923 5.042 4.120 -0.001 0.000 0.307 77 V C -0.460 175.635 176.094 0.002 0.000 1.051 77 V CA -0.775 61.536 62.300 0.017 0.000 0.893 77 V CB 1.701 33.478 31.823 -0.077 0.000 0.999 77 V HN 0.903 nan 8.190 nan 0.000 0.426 78 A N 4.489 127.262 122.820 -0.079 0.000 2.479 78 A HA 0.941 5.260 4.320 -0.001 0.000 0.296 78 A C -1.314 176.189 177.584 -0.136 0.000 1.121 78 A CA -0.712 51.261 52.037 -0.106 0.000 0.743 78 A CB 1.495 20.419 19.000 -0.125 0.000 1.323 78 A HN 0.731 nan 8.150 nan 0.000 0.415 79 L N 0.984 122.134 121.223 -0.122 0.000 2.307 79 L HA 0.594 4.933 4.340 -0.001 0.000 0.282 79 L C 0.431 177.257 176.870 -0.073 0.000 1.051 79 L CA -0.425 54.359 54.840 -0.093 0.000 0.804 79 L CB 1.849 43.866 42.059 -0.070 0.000 1.197 79 L HN 0.646 nan 8.230 nan 0.000 0.431 80 S N 2.866 118.546 115.700 -0.034 0.000 2.478 80 S HA 0.393 4.862 4.470 -0.001 0.000 0.312 80 S C -0.591 174.029 174.600 0.033 0.000 1.094 80 S CA -0.860 57.343 58.200 0.005 0.000 1.081 80 S CB 0.688 63.906 63.200 0.030 0.000 1.007 80 S HN 0.460 nan 8.310 nan 0.000 0.475 81 K N 3.225 123.654 120.400 0.047 0.000 2.276 81 K HA 0.215 4.534 4.320 -0.001 0.000 0.285 81 K C 0.983 177.618 176.600 0.058 0.000 1.062 81 K CA -0.257 56.091 56.287 0.101 0.000 0.918 81 K CB 0.862 33.467 32.500 0.175 0.000 1.055 81 K HN 0.774 nan 8.250 nan 0.000 0.477 82 T N -1.224 113.397 114.554 0.112 0.000 3.069 82 T HA -0.007 4.342 4.350 -0.001 0.000 0.252 82 T C 0.623 175.376 174.700 0.088 0.000 1.053 82 T CA -0.408 61.747 62.100 0.092 0.000 0.964 82 T CB -0.446 68.515 68.868 0.155 0.000 1.005 82 T HN 0.506 nan 8.240 nan 0.000 0.532 83 Y N 2.268 122.643 120.300 0.126 0.000 2.805 83 Y HA 0.379 4.928 4.550 -0.002 0.000 0.337 83 Y C 0.047 176.034 175.900 0.146 0.000 1.252 83 Y CA -1.719 56.468 58.100 0.146 0.000 1.515 83 Y CB -0.158 38.391 38.460 0.150 0.000 1.305 83 Y HN -0.105 nan 8.280 nan 0.000 0.600 84 N N 1.953 120.804 118.700 0.253 0.000 2.408 84 N HA 0.109 4.848 4.740 -0.001 0.000 0.260 84 N C 1.028 176.700 175.510 0.270 0.000 1.242 84 N CA -0.467 52.690 53.050 0.177 0.000 0.959 84 N CB 1.461 40.075 38.487 0.213 0.000 1.201 84 N HN 0.647 nan 8.380 nan 0.000 0.511 85 V N 0.437 120.460 119.914 0.181 0.000 2.392 85 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 85 V C 1.546 177.735 176.094 0.159 0.000 1.059 85 V CA 2.171 64.592 62.300 0.201 0.000 1.051 85 V CB -0.512 31.385 31.823 0.124 0.000 0.658 85 V HN 0.742 nan 8.190 nan 0.000 0.455 86 D N -1.409 119.056 120.400 0.107 0.000 2.389 86 D HA 0.045 4.684 4.640 -0.001 0.000 0.206 86 D C 0.643 176.908 176.300 -0.059 0.000 1.055 86 D CA 0.222 54.236 54.000 0.022 0.000 0.856 86 D CB 0.277 41.087 40.800 0.016 0.000 0.957 86 D HN 0.359 nan 8.370 nan 0.000 0.509 87 K N -0.435 119.961 120.400 -0.006 0.000 2.501 87 K HA 0.279 4.598 4.320 -0.001 0.000 0.252 87 K C -0.094 176.557 176.600 0.084 0.000 0.934 87 K CA -0.651 55.575 56.287 -0.103 0.000 0.797 87 K CB 2.009 34.356 32.500 -0.254 0.000 1.270 87 K HN -0.073 nan 8.250 nan 0.000 0.431 88 H N -0.140 118.951 119.070 0.034 0.000 2.389 88 H HA -0.019 4.537 4.556 -0.001 0.000 0.299 88 H C 0.419 175.819 175.328 0.121 0.000 1.081 88 H CA 0.552 56.649 56.048 0.080 0.000 1.345 88 H CB 0.515 30.286 29.762 0.016 0.000 1.393 88 H HN 0.035 nan 8.280 nan 0.000 0.520 89 V N 4.207 124.245 119.914 0.206 0.000 2.333 89 V HA 0.179 4.298 4.120 -0.001 0.000 0.274 89 V C -1.886 174.353 176.094 0.243 0.000 1.028 89 V CA -1.580 60.829 62.300 0.183 0.000 0.851 89 V CB 1.469 33.366 31.823 0.123 0.000 1.000 89 V HN 0.154 nan 8.190 nan 0.000 0.456 90 P HA 0.393 nan 4.420 nan 0.000 0.287 90 P C -1.171 176.316 177.300 0.312 0.000 1.296 90 P CA -0.369 62.944 63.100 0.354 0.000 0.811 90 P CB 1.519 33.362 31.700 0.240 0.000 1.211 91 D N -1.450 118.975 120.400 0.040 0.000 2.506 91 D HA 0.153 4.792 4.640 -0.001 0.000 0.254 91 D C 0.659 176.968 176.300 0.014 0.000 1.089 91 D CA -0.515 53.377 54.000 -0.179 0.000 1.050 91 D CB 0.842 41.091 40.800 -0.918 0.000 1.221 91 D HN 0.154 nan 8.370 nan 0.000 0.589 92 S N -0.716 115.047 115.700 0.106 0.000 2.428 92 S HA 0.050 4.519 4.470 -0.001 0.000 0.230 92 S C 1.809 176.450 174.600 0.068 0.000 1.014 92 S CA 0.854 59.176 58.200 0.204 0.000 0.957 92 S CB -0.383 62.987 63.200 0.284 0.000 0.784 92 S HN 0.718 nan 8.310 nan 0.000 0.499 93 G N 1.572 110.327 108.800 -0.074 0.000 2.434 93 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.214 93 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.214 93 G C 1.502 176.332 174.900 -0.117 0.000 1.202 93 G CA 0.783 45.805 45.100 -0.131 0.000 0.788 93 G HN 0.567 nan 8.290 nan 0.000 0.539 94 A N 0.542 123.304 122.820 -0.097 0.000 2.016 94 A HA 0.094 4.413 4.320 -0.001 0.000 0.217 94 A C 2.575 180.143 177.584 -0.027 0.000 1.162 94 A CA 2.277 54.281 52.037 -0.054 0.000 0.662 94 A CB -0.805 18.189 19.000 -0.010 0.000 0.812 94 A HN 0.482 nan 8.150 nan 0.000 0.450 95 T N -1.776 112.800 114.554 0.036 0.000 2.777 95 T HA 0.015 4.364 4.350 -0.001 0.000 0.266 95 T C 1.997 176.625 174.700 -0.120 0.000 1.040 95 T CA 1.474 63.646 62.100 0.120 0.000 1.141 95 T CB -0.657 68.403 68.868 0.320 0.000 0.868 95 T HN 0.514 nan 8.240 nan 0.000 0.444 96 A N 1.932 124.580 122.820 -0.286 0.000 1.908 96 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 96 A C 2.635 179.844 177.584 -0.625 0.000 1.181 96 A CA 2.332 53.874 52.037 -0.826 0.000 0.627 96 A CB -1.665 17.118 19.000 -0.361 0.000 0.818 96 A HN 0.567 nan 8.150 nan 0.000 0.445 97 T N 0.316 114.684 114.554 -0.311 0.000 2.720 97 T HA -0.066 4.283 4.350 -0.001 0.000 0.268 97 T C 2.180 176.788 174.700 -0.153 0.000 1.037 97 T CA 1.705 63.688 62.100 -0.195 0.000 1.144 97 T CB -0.476 68.329 68.868 -0.105 0.000 0.864 97 T HN 0.636 nan 8.240 nan 0.000 0.444 98 A N 1.669 124.414 122.820 -0.125 0.000 1.841 98 A HA -0.069 4.250 4.320 -0.001 0.000 0.214 98 A C 2.153 179.765 177.584 0.047 0.000 1.195 98 A CA 1.773 53.807 52.037 -0.006 0.000 0.611 98 A CB -1.028 18.000 19.000 0.046 0.000 0.835 98 A HN 0.768 nan 8.150 nan 0.000 0.443 99 Y N -1.464 118.895 120.300 0.098 0.000 2.544 99 Y HA 0.420 4.969 4.550 -0.001 0.000 0.286 99 Y C 1.338 177.326 175.900 0.148 0.000 1.141 99 Y CA 0.483 58.664 58.100 0.135 0.000 1.299 99 Y CB -0.367 38.183 38.460 0.150 0.000 1.030 99 Y HN 0.125 nan 8.280 nan 0.000 0.543 100 L N -1.658 119.494 121.223 -0.119 0.000 2.609 100 L HA 0.135 4.474 4.340 -0.001 0.000 0.230 100 L C 1.207 178.038 176.870 -0.065 0.000 1.064 100 L CA 0.210 55.036 54.840 -0.024 0.000 0.873 100 L CB 0.181 42.152 42.059 -0.147 0.000 1.139 100 L HN 0.228 nan 8.230 nan 0.000 0.490 101 C N -0.423 118.819 119.300 -0.095 0.000 3.230 101 C HA 0.472 4.931 4.460 -0.001 0.000 0.300 101 C C 1.636 176.583 174.990 -0.072 0.000 1.292 101 C CA 0.088 59.057 59.018 -0.081 0.000 1.707 101 C CB 0.028 27.728 27.740 -0.067 0.000 2.181 101 C HN 0.730 nan 8.230 nan 0.000 0.655 102 G N 1.030 109.821 108.800 -0.014 0.000 2.136 102 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.242 102 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.242 102 G C -0.197 174.837 174.900 0.222 0.000 0.989 102 G CA 0.448 45.600 45.100 0.086 0.000 0.682 102 G HN 0.478 nan 8.290 nan 0.000 0.522 103 V N 0.302 120.276 119.914 0.100 0.000 2.808 103 V HA 0.468 4.587 4.120 -0.001 0.000 0.308 103 V C 0.275 176.390 176.094 0.035 0.000 1.099 103 V CA -1.320 61.029 62.300 0.082 0.000 0.920 103 V CB 2.010 33.866 31.823 0.055 0.000 1.014 103 V HN 0.282 nan 8.190 nan 0.000 0.425 104 K N 1.941 122.357 120.400 0.027 0.000 2.154 104 K HA 0.672 4.992 4.320 -0.001 0.000 0.264 104 K C 0.296 176.905 176.600 0.015 0.000 1.008 104 K CA -0.065 56.221 56.287 -0.002 0.000 0.937 104 K CB 1.642 34.117 32.500 -0.043 0.000 1.002 104 K HN 0.915 nan 8.250 nan 0.000 0.469 105 G N 1.070 109.878 108.800 0.014 0.000 3.015 105 G HA2 0.256 4.215 3.960 -0.001 0.000 0.281 105 G HA3 0.256 4.215 3.960 -0.001 0.000 0.281 105 G C -1.036 173.895 174.900 0.053 0.000 1.386 105 G CA -0.689 44.426 45.100 0.025 0.000 0.959 105 G HN 0.461 nan 8.290 nan 0.000 0.522 106 N N -0.225 118.510 118.700 0.059 0.000 2.498 106 N HA 0.240 4.979 4.740 -0.001 0.000 0.287 106 N C -0.408 175.169 175.510 0.111 0.000 1.097 106 N CA -0.422 52.686 53.050 0.096 0.000 0.973 106 N CB 1.636 40.178 38.487 0.091 0.000 1.153 106 N HN 0.379 nan 8.380 nan 0.000 0.472 107 F N 2.086 122.006 119.950 -0.050 0.000 2.500 107 F HA -0.235 4.291 4.527 -0.002 0.000 0.409 107 F C 1.387 177.076 175.800 -0.185 0.000 0.982 107 F CA 1.257 59.191 58.000 -0.110 0.000 1.163 107 F CB 0.114 39.026 39.000 -0.147 0.000 0.942 107 F HN 0.598 nan 8.300 nan 0.000 0.535 108 Q N 0.844 120.378 119.800 -0.444 0.000 2.342 108 Q HA -0.230 4.109 4.340 -0.001 0.000 0.196 108 Q C 0.328 176.257 176.000 -0.118 0.000 0.629 108 Q CA 1.047 56.605 55.803 -0.409 0.000 1.365 108 Q CB -1.835 26.491 28.738 -0.687 0.000 1.406 108 Q HN 0.825 nan 8.270 nan 0.000 0.840 109 T N -1.539 112.977 114.554 -0.063 0.000 2.927 109 T HA 0.791 5.140 4.350 -0.001 0.000 0.281 109 T C 0.177 174.808 174.700 -0.115 0.000 0.998 109 T CA -0.740 61.320 62.100 -0.065 0.000 1.019 109 T CB 1.613 70.472 68.868 -0.016 0.000 1.061 109 T HN 0.230 nan 8.240 nan 0.000 0.518 110 I N 0.409 120.904 120.570 -0.125 0.000 2.569 110 I HA 0.541 4.710 4.170 -0.001 0.000 0.290 110 I C 0.990 177.037 176.117 -0.116 0.000 1.088 110 I CA -0.863 60.343 61.300 -0.156 0.000 1.047 110 I CB 1.875 39.743 38.000 -0.221 0.000 1.237 110 I HN 1.070 nan 8.210 nan 0.000 0.421 111 G N 5.226 113.962 108.800 -0.106 0.000 2.198 111 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 111 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 111 G C -0.408 174.576 174.900 0.141 0.000 1.025 111 G CA 0.082 45.183 45.100 0.001 0.000 0.769 111 G HN 0.466 nan 8.290 nan 0.000 0.507 112 L N 0.420 121.664 121.223 0.036 0.000 2.401 112 L HA 0.633 4.972 4.340 -0.001 0.000 0.266 112 L C 1.080 177.955 176.870 0.008 0.000 0.991 112 L CA -0.590 54.265 54.840 0.024 0.000 0.818 112 L CB 2.072 44.138 42.059 0.012 0.000 1.321 112 L HN 0.350 nan 8.230 nan 0.000 0.413 113 S N 1.132 116.835 115.700 0.005 0.000 2.606 113 S HA 0.257 4.726 4.470 -0.001 0.000 0.257 113 S C 0.965 175.575 174.600 0.018 0.000 1.327 113 S CA 0.113 58.320 58.200 0.011 0.000 0.984 113 S CB 1.207 64.412 63.200 0.009 0.000 0.941 113 S HN 0.728 nan 8.310 nan 0.000 0.576 114 A N 0.193 123.029 122.820 0.027 0.000 2.259 114 A HA 0.507 4.827 4.320 -0.001 0.000 0.208 114 A C 1.983 179.586 177.584 0.031 0.000 1.201 114 A CA 0.565 52.623 52.037 0.036 0.000 0.824 114 A CB -1.300 17.729 19.000 0.049 0.000 0.838 114 A HN 1.220 nan 8.150 nan 0.000 0.485 115 A N -0.180 122.653 122.820 0.022 0.000 2.066 115 A HA 0.472 4.791 4.320 -0.001 0.000 0.218 115 A C 1.515 179.108 177.584 0.015 0.000 1.157 115 A CA 0.906 52.953 52.037 0.017 0.000 0.670 115 A CB -0.545 18.461 19.000 0.010 0.000 0.804 115 A HN 0.880 nan 8.150 nan 0.000 0.453 116 A N -0.069 122.759 122.820 0.014 0.000 2.313 116 A HA 0.611 4.930 4.320 -0.001 0.000 0.261 116 A C 0.309 177.908 177.584 0.025 0.000 1.090 116 A CA -0.312 51.732 52.037 0.012 0.000 0.807 116 A CB 0.328 19.331 19.000 0.005 0.000 1.055 116 A HN 0.316 nan 8.150 nan 0.000 0.492 117 R N -0.216 120.295 120.500 0.020 0.000 2.628 117 R HA 0.290 4.629 4.340 -0.001 0.000 0.288 117 R C -1.139 175.183 176.300 0.036 0.000 0.980 117 R CA -0.672 55.454 56.100 0.044 0.000 0.891 117 R CB 1.278 31.597 30.300 0.032 0.000 1.188 117 R HN 0.695 nan 8.270 nan 0.000 0.450 118 F N 3.494 123.411 119.950 -0.057 0.000 2.623 118 F HA -0.111 4.415 4.527 -0.001 0.000 0.383 118 F C 1.149 176.878 175.800 -0.119 0.000 1.077 118 F CA 0.467 58.403 58.000 -0.107 0.000 1.268 118 F CB 0.205 39.168 39.000 -0.062 0.000 1.053 118 F HN 0.804 nan 8.300 nan 0.000 0.571 119 N N 2.792 120.834 118.700 -1.098 0.000 2.741 119 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 119 N C -1.017 174.296 175.510 -0.328 0.000 1.112 119 N CA 1.407 53.884 53.050 -0.954 0.000 0.750 119 N CB -1.212 36.535 38.487 -1.234 0.000 1.119 119 N HN 0.839 nan 8.380 nan 0.000 0.561 120 Q N -0.295 119.384 119.800 -0.201 0.000 2.607 120 Q HA 0.274 4.613 4.340 -0.001 0.000 0.247 120 Q C 0.917 176.921 176.000 0.007 0.000 1.033 120 Q CA -0.177 55.595 55.803 -0.052 0.000 0.769 120 Q CB 0.653 29.368 28.738 -0.038 0.000 1.169 120 Q HN 0.434 nan 8.270 nan 0.000 0.508 121 c N 2.994 121.654 118.600 0.100 0.000 2.403 121 c HA -0.157 4.412 4.570 -0.001 0.000 0.277 121 c C 1.889 176.016 174.090 0.062 0.000 1.248 121 c CA 1.732 58.146 56.329 0.143 0.000 1.762 121 c CB -0.516 42.096 42.510 0.171 0.000 2.014 121 c HN 0.914 nan 8.230 nan 0.000 0.486 122 N N 0.573 119.294 118.700 0.035 0.000 2.515 122 N HA -0.058 4.681 4.740 -0.001 0.000 0.191 122 N C 0.948 176.465 175.510 0.010 0.000 1.182 122 N CA 1.430 54.490 53.050 0.017 0.000 0.879 122 N CB -1.120 37.373 38.487 0.009 0.000 0.984 122 N HN 0.727 nan 8.380 nan 0.000 0.453 123 T N -5.827 108.733 114.554 0.010 0.000 3.134 123 T HA 0.196 4.545 4.350 -0.001 0.000 0.260 123 T C 1.091 175.793 174.700 0.003 0.000 1.027 123 T CA -0.195 61.908 62.100 0.004 0.000 0.913 123 T CB -0.216 68.653 68.868 0.002 0.000 1.046 123 T HN -0.027 nan 8.240 nan 0.000 0.553 124 T N 1.842 116.402 114.554 0.009 0.000 2.735 124 T HA 0.118 4.467 4.350 -0.001 0.000 0.256 124 T C 1.051 175.745 174.700 -0.009 0.000 1.042 124 T CA 0.533 62.638 62.100 0.009 0.000 1.147 124 T CB -0.058 68.830 68.868 0.033 0.000 0.865 124 T HN 0.364 nan 8.240 nan 0.000 0.421 125 R N 0.919 121.413 120.500 -0.009 0.000 2.491 125 R HA 0.385 4.724 4.340 -0.001 0.000 0.283 125 R C 1.341 177.623 176.300 -0.030 0.000 1.072 125 R CA 0.731 56.816 56.100 -0.024 0.000 1.048 125 R CB 0.371 30.661 30.300 -0.017 0.000 0.983 125 R HN 0.586 nan 8.270 nan 0.000 0.450 126 G N 2.619 111.391 108.800 -0.047 0.000 2.234 126 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.235 126 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.235 126 G C 0.466 175.336 174.900 -0.050 0.000 0.997 126 G CA 0.283 45.356 45.100 -0.045 0.000 0.623 126 G HN 0.718 nan 8.290 nan 0.000 0.514 127 N N 0.601 119.269 118.700 -0.053 0.000 2.203 127 N HA 0.313 5.052 4.740 -0.001 0.000 0.207 127 N C -0.141 175.327 175.510 -0.070 0.000 1.130 127 N CA -0.187 52.837 53.050 -0.044 0.000 0.861 127 N CB 0.423 38.897 38.487 -0.021 0.000 1.005 127 N HN 0.451 nan 8.380 nan 0.000 0.507 128 E N 1.245 121.358 120.200 -0.146 0.000 2.376 128 E HA 0.111 4.460 4.350 -0.001 0.000 0.266 128 E C -0.318 176.158 176.600 -0.206 0.000 1.009 128 E CA -0.163 56.054 56.400 -0.304 0.000 0.902 128 E CB 0.848 30.159 29.700 -0.649 0.000 0.972 128 E HN 0.010 nan 8.360 nan 0.000 0.439 129 V N 0.938 120.802 119.914 -0.084 0.000 2.540 129 V HA 0.474 4.593 4.120 -0.001 0.000 0.302 129 V C -0.331 175.809 176.094 0.077 0.000 1.035 129 V CA -1.095 61.195 62.300 -0.017 0.000 0.873 129 V CB 1.275 33.099 31.823 0.002 0.000 0.992 129 V HN 0.423 nan 8.190 nan 0.000 0.428 130 I N 4.349 124.938 120.570 0.031 0.000 2.428 130 I HA 0.376 4.545 4.170 -0.001 0.000 0.289 130 I C 1.092 177.204 176.117 -0.008 0.000 1.019 130 I CA 0.417 61.758 61.300 0.068 0.000 1.351 130 I CB 1.513 39.517 38.000 0.007 0.000 1.412 130 I HN 1.047 nan 8.210 nan 0.000 0.513 131 S N 4.923 120.601 115.700 -0.037 0.000 2.603 131 S HA 0.166 4.635 4.470 -0.001 0.000 0.268 131 S C 1.203 175.708 174.600 -0.159 0.000 1.317 131 S CA -0.375 57.752 58.200 -0.122 0.000 1.012 131 S CB 1.660 64.750 63.200 -0.184 0.000 0.926 131 S HN 0.576 nan 8.310 nan 0.000 0.539 132 V N 2.459 122.265 119.914 -0.179 0.000 2.626 132 V HA -0.115 4.004 4.120 -0.001 0.000 0.252 132 V C 2.003 177.842 176.094 -0.425 0.000 1.067 132 V CA 2.077 64.269 62.300 -0.181 0.000 1.081 132 V CB -0.957 30.860 31.823 -0.010 0.000 0.686 132 V HN 0.984 nan 8.190 nan 0.000 0.468 133 M N 0.928 120.031 119.600 -0.829 0.000 2.080 133 M HA -0.235 4.244 4.480 -0.001 0.000 0.260 133 M C 2.123 178.212 176.300 -0.351 0.000 1.068 133 M CA 2.779 57.493 55.300 -0.976 0.000 1.109 133 M CB -0.531 31.543 32.600 -0.878 0.000 1.342 133 M HN 0.656 nan 8.290 nan 0.000 0.405 134 N N -0.337 118.232 118.700 -0.218 0.000 2.069 134 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 134 N C 1.646 177.115 175.510 -0.068 0.000 1.031 134 N CA 1.712 54.710 53.050 -0.088 0.000 0.852 134 N CB 0.014 38.478 38.487 -0.039 0.000 1.018 134 N HN 0.332 nan 8.380 nan 0.000 0.423 135 R N -0.177 120.270 120.500 -0.088 0.000 2.115 135 R HA 0.017 4.357 4.340 -0.001 0.000 0.230 135 R C 2.283 178.566 176.300 -0.029 0.000 1.111 135 R CA 1.078 57.148 56.100 -0.050 0.000 0.976 135 R CB -0.249 30.020 30.300 -0.052 0.000 0.870 135 R HN 0.267 nan 8.270 nan 0.000 0.445 136 A N 1.630 124.424 122.820 -0.044 0.000 1.902 136 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 136 A C 2.054 179.659 177.584 0.035 0.000 1.181 136 A CA 1.641 53.691 52.037 0.022 0.000 0.623 136 A CB -0.301 18.745 19.000 0.077 0.000 0.818 136 A HN 0.082 nan 8.150 nan 0.000 0.443 137 K N 0.652 121.064 120.400 0.019 0.000 2.057 137 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 137 K C 1.978 178.597 176.600 0.032 0.000 1.049 137 K CA 2.203 58.515 56.287 0.041 0.000 0.931 137 K CB -0.392 32.132 32.500 0.040 0.000 0.714 137 K HN 0.451 nan 8.250 nan 0.000 0.440 138 K N -0.379 120.030 120.400 0.016 0.000 2.103 138 K HA -0.085 4.234 4.320 -0.001 0.000 0.207 138 K C 1.404 178.013 176.600 0.015 0.000 1.048 138 K CA 1.438 57.732 56.287 0.013 0.000 0.930 138 K CB -0.276 32.225 32.500 0.002 0.000 0.716 138 K HN 0.221 nan 8.250 nan 0.000 0.444 139 A N -0.065 122.766 122.820 0.018 0.000 2.259 139 A HA 0.216 4.535 4.320 -0.001 0.000 0.208 139 A C 1.183 178.784 177.584 0.028 0.000 1.201 139 A CA 0.757 52.806 52.037 0.019 0.000 0.824 139 A CB -0.354 18.657 19.000 0.018 0.000 0.838 139 A HN 0.589 nan 8.150 nan 0.000 0.485 140 G N -0.685 108.137 108.800 0.036 0.000 2.157 140 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.239 140 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.239 140 G C 0.195 175.130 174.900 0.058 0.000 0.982 140 G CA 0.331 45.456 45.100 0.042 0.000 0.650 140 G HN 0.561 nan 8.290 nan 0.000 0.527 141 K N 0.809 121.252 120.400 0.071 0.000 2.126 141 K HA 0.547 4.866 4.320 -0.001 0.000 0.257 141 K C 0.484 177.160 176.600 0.127 0.000 1.007 141 K CA -0.180 56.171 56.287 0.106 0.000 0.928 141 K CB 0.889 33.463 32.500 0.124 0.000 1.013 141 K HN 0.150 nan 8.250 nan 0.000 0.473 142 S N 0.721 116.518 115.700 0.162 0.000 2.601 142 S HA 0.320 4.789 4.470 -0.001 0.000 0.271 142 S C -0.357 174.378 174.600 0.224 0.000 1.305 142 S CA -0.969 57.318 58.200 0.146 0.000 1.022 142 S CB 1.078 64.341 63.200 0.105 0.000 0.940 142 S HN 0.448 nan 8.310 nan 0.000 0.525 143 V N -0.775 119.249 119.914 0.183 0.000 2.841 143 V HA 1.036 5.155 4.120 -0.001 0.000 0.310 143 V C -0.154 176.069 176.094 0.215 0.000 1.090 143 V CA -0.657 61.795 62.300 0.254 0.000 0.930 143 V CB 1.505 33.450 31.823 0.202 0.000 1.014 143 V HN 0.941 nan 8.190 nan 0.000 0.425 144 G N 1.690 110.656 108.800 0.276 0.000 2.620 144 G HA2 0.671 4.631 3.960 -0.001 0.000 0.301 144 G HA3 0.671 4.631 3.960 -0.001 0.000 0.301 144 G C -1.674 173.409 174.900 0.304 0.000 1.347 144 G CA -0.795 44.435 45.100 0.218 0.000 0.971 144 G HN 1.151 nan 8.290 nan 0.000 0.488 145 V N 1.287 121.363 119.914 0.271 0.000 2.483 145 V HA 0.608 4.727 4.120 -0.001 0.000 0.297 145 V C -0.511 175.782 176.094 0.332 0.000 1.027 145 V CA -0.647 61.874 62.300 0.368 0.000 0.855 145 V CB 1.545 33.526 31.823 0.263 0.000 0.995 145 V HN 0.603 nan 8.190 nan 0.000 0.424 146 V N 3.851 124.006 119.914 0.402 0.000 2.577 146 V HA 0.838 4.958 4.120 -0.001 0.000 0.303 146 V C -0.191 176.073 176.094 0.284 0.000 1.042 146 V CA -0.210 62.254 62.300 0.273 0.000 0.872 146 V CB 2.085 34.013 31.823 0.174 0.000 0.998 146 V HN 0.960 nan 8.190 nan 0.000 0.423 147 T N 1.267 115.972 114.554 0.251 0.000 2.840 147 T HA 0.337 4.686 4.350 -0.001 0.000 0.317 147 T C 0.757 175.546 174.700 0.149 0.000 1.401 147 T CA 0.389 62.614 62.100 0.208 0.000 1.028 147 T CB 2.012 71.067 68.868 0.313 0.000 1.317 147 T HN 0.833 nan 8.240 nan 0.000 0.495 148 T N -0.203 114.396 114.554 0.075 0.000 3.100 148 T HA 0.213 4.562 4.350 -0.001 0.000 0.253 148 T C 1.157 175.861 174.700 0.007 0.000 1.118 148 T CA 0.785 62.905 62.100 0.034 0.000 1.058 148 T CB -0.630 68.221 68.868 -0.027 0.000 0.953 148 T HN 0.856 nan 8.240 nan 0.000 0.515 149 T N -0.146 114.414 114.554 0.010 0.000 2.849 149 T HA 0.494 4.843 4.350 -0.001 0.000 0.276 149 T C 0.169 174.932 174.700 0.105 0.000 0.971 149 T CA -1.150 60.942 62.100 -0.014 0.000 0.949 149 T CB 0.740 69.510 68.868 -0.163 0.000 1.093 149 T HN 0.192 nan 8.240 nan 0.000 0.545 150 R N 0.476 121.052 120.500 0.127 0.000 2.566 150 R HA 0.121 4.460 4.340 -0.001 0.000 0.273 150 R C 1.708 178.164 176.300 0.261 0.000 0.981 150 R CA 0.394 56.622 56.100 0.213 0.000 1.091 150 R CB 0.160 30.614 30.300 0.257 0.000 0.924 150 R HN 0.637 nan 8.270 nan 0.000 0.411 151 V N 0.536 120.594 119.914 0.239 0.000 3.141 151 V HA -0.157 3.962 4.120 -0.001 0.000 0.265 151 V C 0.967 177.249 176.094 0.314 0.000 1.126 151 V CA 1.160 63.608 62.300 0.247 0.000 1.141 151 V CB -0.240 31.678 31.823 0.160 0.000 0.743 151 V HN 0.681 nan 8.190 nan 0.000 0.492 152 Q N -0.749 119.241 119.800 0.316 0.000 2.360 152 Q HA 0.251 4.590 4.340 -0.001 0.000 0.202 152 Q C 0.790 177.002 176.000 0.354 0.000 0.915 152 Q CA 0.096 56.096 55.803 0.327 0.000 0.943 152 Q CB -0.257 28.643 28.738 0.269 0.000 1.064 152 Q HN 0.849 nan 8.270 nan 0.000 0.511 153 H N -0.436 118.797 119.070 0.273 0.000 2.730 153 H HA 0.255 4.811 4.556 -0.001 0.000 0.376 153 H C 1.181 176.598 175.328 0.149 0.000 1.299 153 H CA 0.583 56.808 56.048 0.295 0.000 1.447 153 H CB 0.868 30.784 29.762 0.257 0.000 1.493 153 H HN 0.138 nan 8.280 nan 0.000 0.619 154 A N 1.394 124.188 122.820 -0.045 0.000 1.902 154 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 154 A C 2.379 179.963 177.584 -0.000 0.000 1.181 154 A CA 2.023 54.014 52.037 -0.076 0.000 0.623 154 A CB -0.890 18.049 19.000 -0.100 0.000 0.818 154 A HN 0.682 nan 8.150 nan 0.000 0.443 155 S N 0.326 116.136 115.700 0.184 0.000 2.338 155 S HA -0.082 4.387 4.470 -0.001 0.000 0.218 155 S C -0.223 174.347 174.600 -0.050 0.000 1.032 155 S CA 1.475 59.817 58.200 0.236 0.000 0.999 155 S CB -1.279 62.225 63.200 0.505 0.000 0.905 155 S HN 0.592 nan 8.310 nan 0.000 0.439 156 P HA -0.007 nan 4.420 nan 0.000 0.218 156 P C 1.242 178.281 177.300 -0.435 0.000 1.149 156 P CA 1.442 64.300 63.100 -0.403 0.000 0.817 156 P CB -0.158 31.602 31.700 0.099 0.000 0.785 157 A N 0.528 123.100 122.820 -0.414 0.000 2.019 157 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 157 A C 2.571 179.635 177.584 -0.866 0.000 1.164 157 A CA 1.791 53.276 52.037 -0.919 0.000 0.644 157 A CB -1.912 16.785 19.000 -0.505 0.000 0.805 157 A HN 0.300 nan 8.150 nan 0.000 0.449 158 G N -0.290 108.187 108.800 -0.538 0.000 2.479 158 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 158 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 158 G C 1.615 176.248 174.900 -0.445 0.000 1.115 158 G CA 1.841 46.669 45.100 -0.452 0.000 0.757 158 G HN 0.705 nan 8.290 nan 0.000 0.560 159 T N -2.161 112.108 114.554 -0.475 0.000 3.023 159 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 159 T C 1.860 176.445 174.700 -0.191 0.000 1.093 159 T CA 1.380 63.303 62.100 -0.296 0.000 1.129 159 T CB -0.313 68.433 68.868 -0.203 0.000 0.899 159 T HN 0.717 nan 8.240 nan 0.000 0.491 160 Y N -0.393 119.754 120.300 -0.255 0.000 2.438 160 Y HA 0.803 5.352 4.550 -0.002 0.000 0.274 160 Y C 0.698 176.385 175.900 -0.356 0.000 1.085 160 Y CA -0.946 57.015 58.100 -0.232 0.000 1.199 160 Y CB 0.024 38.405 38.460 -0.131 0.000 1.317 160 Y HN 0.306 nan 8.280 nan 0.000 0.545 161 A N 1.121 123.517 122.820 -0.707 0.000 2.281 161 A HA 0.759 5.078 4.320 -0.001 0.000 0.329 161 A C -1.622 175.498 177.584 -0.773 0.000 1.122 161 A CA -0.594 51.122 52.037 -0.535 0.000 0.850 161 A CB 0.215 18.942 19.000 -0.454 0.000 1.207 161 A HN 0.554 nan 8.150 nan 0.000 0.495 162 H N -0.678 118.348 119.070 -0.074 0.000 3.013 162 H HA 0.613 5.168 4.556 -0.002 0.000 0.326 162 H C -0.667 174.634 175.328 -0.045 0.000 0.973 162 H CA -0.038 55.969 56.048 -0.068 0.000 1.369 162 H CB 1.894 31.632 29.762 -0.039 0.000 1.598 162 H HN 0.667 nan 8.280 nan 0.000 0.518 163 T N 1.457 116.012 114.554 0.002 0.000 2.982 163 T HA 0.177 4.526 4.350 -0.001 0.000 0.321 163 T C 0.829 175.448 174.700 -0.134 0.000 1.229 163 T CA -0.594 61.486 62.100 -0.034 0.000 1.044 163 T CB 1.144 69.982 68.868 -0.049 0.000 1.184 163 T HN 0.419 nan 8.240 nan 0.000 0.477 164 V N 1.515 121.312 119.914 -0.195 0.000 3.380 164 V HA 0.418 4.538 4.120 -0.001 0.000 0.268 164 V C 0.635 176.417 176.094 -0.521 0.000 1.168 164 V CA 0.633 62.766 62.300 -0.278 0.000 1.156 164 V CB -0.652 31.023 31.823 -0.246 0.000 0.785 164 V HN 0.683 nan 8.190 nan 0.000 0.487 165 N N 1.137 119.346 118.700 -0.817 0.000 2.558 165 N HA 0.267 5.006 4.740 -0.001 0.000 0.285 165 N C 1.036 176.124 175.510 -0.703 0.000 1.112 165 N CA -0.362 52.096 53.050 -0.987 0.000 0.857 165 N CB 1.913 39.095 38.487 -2.175 0.000 1.376 165 N HN 0.496 nan 8.380 nan 0.000 0.526 166 R N 2.029 122.290 120.500 -0.398 0.000 2.249 166 R HA 0.014 4.353 4.340 -0.001 0.000 0.230 166 R C 0.138 176.075 176.300 -0.604 0.000 1.121 166 R CA 1.006 56.860 56.100 -0.409 0.000 0.997 166 R CB -0.123 29.980 30.300 -0.328 0.000 0.867 166 R HN 0.281 nan 8.270 nan 0.000 0.465 167 N N 0.093 118.463 118.700 -0.550 0.000 2.521 167 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 167 N C -0.510 174.730 175.510 -0.450 0.000 1.146 167 N CA 0.503 53.217 53.050 -0.560 0.000 0.893 167 N CB 0.103 38.481 38.487 -0.182 0.000 0.975 167 N HN 0.312 nan 8.380 nan 0.000 0.451 168 W N 1.524 122.526 121.300 -0.497 0.000 1.518 168 W HA 0.226 4.884 4.660 -0.003 0.000 0.426 168 W C 0.481 176.792 176.519 -0.347 0.000 0.675 168 W CA -1.293 55.857 57.345 -0.325 0.000 1.936 168 W CB -1.283 28.053 29.460 -0.206 0.000 1.749 168 W HN 0.057 nan 8.180 nan 0.000 0.247 169 Y N 0.500 120.751 120.300 -0.081 0.000 2.163 169 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 169 Y C 1.911 177.617 175.900 -0.323 0.000 1.136 169 Y CA 1.508 59.349 58.100 -0.430 0.000 1.147 169 Y CB -0.573 37.199 38.460 -1.147 0.000 0.987 169 Y HN 0.032 nan 8.280 nan 0.000 0.509 170 S N -0.944 114.765 115.700 0.015 0.000 2.745 170 S HA 0.186 4.655 4.470 -0.001 0.000 0.306 170 S C 0.679 175.294 174.600 0.025 0.000 1.137 170 S CA -0.290 57.962 58.200 0.086 0.000 0.900 170 S CB 1.579 64.924 63.200 0.242 0.000 1.176 170 S HN 0.332 nan 8.310 nan 0.000 0.520 171 D N 0.938 121.338 120.400 0.000 0.000 2.182 171 D HA -0.148 4.491 4.640 -0.001 0.000 0.201 171 D C 1.876 178.134 176.300 -0.069 0.000 0.986 171 D CA 1.518 55.478 54.000 -0.066 0.000 0.847 171 D CB -0.935 39.833 40.800 -0.052 0.000 0.942 171 D HN 0.665 nan 8.370 nan 0.000 0.467 172 A N 1.099 123.921 122.820 0.004 0.000 2.024 172 A HA -0.190 4.130 4.320 -0.001 0.000 0.220 172 A C 1.796 179.384 177.584 0.006 0.000 1.164 172 A CA 1.728 53.777 52.037 0.020 0.000 0.643 172 A CB -0.277 18.771 19.000 0.079 0.000 0.806 172 A HN 0.154 nan 8.150 nan 0.000 0.451 173 D N -0.728 119.675 120.400 0.004 0.000 2.333 173 D HA 0.091 4.730 4.640 -0.001 0.000 0.208 173 D C 0.179 176.356 176.300 -0.205 0.000 0.984 173 D CA 0.368 54.379 54.000 0.019 0.000 0.873 173 D CB 0.131 41.018 40.800 0.145 0.000 0.935 173 D HN 0.200 nan 8.370 nan 0.000 0.521 174 V N 3.475 123.117 119.914 -0.454 0.000 2.432 174 V HA 0.169 4.289 4.120 -0.001 0.000 0.271 174 V C -2.040 173.736 176.094 -0.530 0.000 1.046 174 V CA -1.535 60.198 62.300 -0.945 0.000 0.945 174 V CB 1.157 32.436 31.823 -0.907 0.000 0.992 174 V HN -0.109 nan 8.190 nan 0.000 0.471 175 P HA 0.106 nan 4.420 nan 0.000 0.268 175 P C 0.749 177.917 177.300 -0.220 0.000 1.208 175 P CA 0.079 63.047 63.100 -0.219 0.000 0.777 175 P CB 0.712 32.343 31.700 -0.115 0.000 0.875 176 A N 2.609 125.348 122.820 -0.136 0.000 1.892 176 A HA -0.250 4.070 4.320 -0.001 0.000 0.218 176 A C 2.217 179.733 177.584 -0.114 0.000 1.188 176 A CA 2.666 54.635 52.037 -0.115 0.000 0.631 176 A CB -1.883 17.073 19.000 -0.073 0.000 0.822 176 A HN 0.647 nan 8.150 nan 0.000 0.447 177 S N 0.161 115.805 115.700 -0.094 0.000 2.370 177 S HA -0.026 4.443 4.470 -0.001 0.000 0.226 177 S C 2.070 176.613 174.600 -0.095 0.000 1.033 177 S CA 1.535 59.691 58.200 -0.073 0.000 1.011 177 S CB -0.765 62.408 63.200 -0.045 0.000 0.852 177 S HN 1.009 nan 8.310 nan 0.000 0.457 178 A N 2.209 124.937 122.820 -0.155 0.000 1.929 178 A HA 0.080 4.399 4.320 -0.001 0.000 0.216 178 A C 2.389 179.837 177.584 -0.226 0.000 1.176 178 A CA 0.879 52.795 52.037 -0.201 0.000 0.628 178 A CB -0.496 18.256 19.000 -0.414 0.000 0.816 178 A HN 0.521 nan 8.150 nan 0.000 0.444 179 R N -0.159 120.191 120.500 -0.251 0.000 2.081 179 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 179 R C 2.339 178.570 176.300 -0.116 0.000 1.131 179 R CA 1.541 57.526 56.100 -0.191 0.000 0.960 179 R CB -0.369 29.822 30.300 -0.180 0.000 0.856 179 R HN 0.661 nan 8.270 nan 0.000 0.436 180 Q N 0.794 120.536 119.800 -0.096 0.000 2.124 180 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 180 Q C 1.413 177.382 176.000 -0.052 0.000 0.977 180 Q CA 1.361 57.126 55.803 -0.064 0.000 0.850 180 Q CB -0.216 28.490 28.738 -0.052 0.000 0.901 180 Q HN 0.528 nan 8.270 nan 0.000 0.429 181 E N 0.172 120.339 120.200 -0.054 0.000 2.511 181 E HA 0.085 4.434 4.350 -0.001 0.000 0.196 181 E C 0.542 177.126 176.600 -0.028 0.000 1.066 181 E CA 0.307 56.686 56.400 -0.034 0.000 0.871 181 E CB -0.014 29.672 29.700 -0.023 0.000 0.863 181 E HN 0.579 nan 8.360 nan 0.000 0.520 182 G N 0.954 109.728 108.800 -0.043 0.000 2.137 182 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.237 182 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.237 182 G C 0.148 175.040 174.900 -0.014 0.000 1.002 182 G CA -0.130 44.952 45.100 -0.030 0.000 0.702 182 G HN 0.317 nan 8.290 nan 0.000 0.515 183 c N 1.911 120.496 118.600 -0.025 0.000 2.416 183 c HA 0.461 5.030 4.570 -0.001 0.000 0.355 183 c C 1.017 175.093 174.090 -0.023 0.000 1.211 183 c CA -0.429 55.918 56.329 0.030 0.000 1.699 183 c CB -0.446 42.139 42.510 0.124 0.000 2.310 183 c HN 0.575 nan 8.230 nan 0.000 0.539 184 Q N 2.945 122.764 119.800 0.031 0.000 2.293 184 Q HA 0.209 4.548 4.340 -0.001 0.000 0.251 184 Q C 0.358 176.388 176.000 0.050 0.000 0.930 184 Q CA -0.126 55.684 55.803 0.012 0.000 0.893 184 Q CB 1.054 29.812 28.738 0.033 0.000 1.215 184 Q HN 0.722 nan 8.270 nan 0.000 0.425 185 D N 1.688 122.092 120.400 0.006 0.000 2.378 185 D HA -0.063 4.576 4.640 -0.001 0.000 0.238 185 D C 0.704 177.049 176.300 0.075 0.000 1.180 185 D CA 0.021 54.048 54.000 0.045 0.000 0.895 185 D CB 1.112 41.913 40.800 0.001 0.000 1.192 185 D HN 0.507 nan 8.370 nan 0.000 0.438 186 I N 0.882 121.501 120.570 0.081 0.000 2.315 186 I HA -0.249 3.920 4.170 -0.001 0.000 0.248 186 I C 2.700 178.906 176.117 0.149 0.000 1.117 186 I CA 1.366 62.735 61.300 0.114 0.000 1.404 186 I CB -0.349 37.691 38.000 0.068 0.000 1.071 186 I HN 0.550 nan 8.210 nan 0.000 0.419 187 A N 0.542 123.415 122.820 0.089 0.000 1.902 187 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 187 A C 2.404 179.996 177.584 0.012 0.000 1.181 187 A CA 2.495 54.566 52.037 0.058 0.000 0.623 187 A CB -1.092 17.952 19.000 0.074 0.000 0.818 187 A HN 0.371 nan 8.150 nan 0.000 0.443 188 T N 0.138 114.706 114.554 0.023 0.000 2.708 188 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 188 T C 2.058 176.777 174.700 0.032 0.000 1.037 188 T CA 1.707 63.814 62.100 0.013 0.000 1.146 188 T CB -0.312 68.563 68.868 0.012 0.000 0.865 188 T HN 0.616 nan 8.240 nan 0.000 0.435 189 Q N 0.283 120.129 119.800 0.077 0.000 2.135 189 Q HA -0.090 4.249 4.340 -0.001 0.000 0.204 189 Q C 2.382 178.422 176.000 0.068 0.000 0.981 189 Q CA 1.037 56.913 55.803 0.122 0.000 0.856 189 Q CB -0.460 28.392 28.738 0.190 0.000 0.902 189 Q HN 0.357 nan 8.270 nan 0.000 0.425 190 L N 1.296 122.484 121.223 -0.058 0.000 2.043 190 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 190 L C 2.072 178.764 176.870 -0.298 0.000 1.075 190 L CA 1.761 56.262 54.840 -0.565 0.000 0.752 190 L CB -0.308 41.463 42.059 -0.479 0.000 0.891 190 L HN 0.372 nan 8.230 nan 0.000 0.432 191 I N -4.756 115.759 120.570 -0.091 0.000 3.603 191 I HA 0.103 4.272 4.170 -0.001 0.000 0.297 191 I C 2.032 178.224 176.117 0.125 0.000 1.269 191 I CA 0.957 62.326 61.300 0.116 0.000 1.361 191 I CB 0.023 38.118 38.000 0.159 0.000 1.063 191 I HN 0.195 nan 8.210 nan 0.000 0.448 192 S N 0.744 116.478 115.700 0.056 0.000 2.527 192 S HA 0.129 4.598 4.470 -0.001 0.000 0.227 192 S C 1.559 176.193 174.600 0.057 0.000 1.059 192 S CA 0.306 58.537 58.200 0.052 0.000 0.919 192 S CB -0.392 62.833 63.200 0.041 0.000 0.805 192 S HN 0.530 nan 8.310 nan 0.000 0.500 193 N N 0.832 119.575 118.700 0.072 0.000 2.142 193 N HA 0.073 4.812 4.740 -0.001 0.000 0.186 193 N C 0.611 176.170 175.510 0.081 0.000 1.023 193 N CA 1.304 54.411 53.050 0.095 0.000 0.852 193 N CB -0.019 38.551 38.487 0.137 0.000 0.998 193 N HN 0.547 nan 8.380 nan 0.000 0.424 194 M N -1.512 118.132 119.600 0.073 0.000 2.682 194 M HA 0.325 4.804 4.480 -0.001 0.000 0.272 194 M C -2.106 174.245 176.300 0.086 0.000 1.232 194 M CA -0.963 54.379 55.300 0.070 0.000 0.849 194 M CB 2.106 34.748 32.600 0.071 0.000 1.695 194 M HN -0.330 nan 8.290 nan 0.000 0.481 195 D N 1.616 122.071 120.400 0.091 0.000 2.348 195 D HA 0.551 5.190 4.640 -0.001 0.000 0.253 195 D C -1.331 175.081 176.300 0.187 0.000 1.161 195 D CA 0.134 54.217 54.000 0.139 0.000 0.876 195 D CB 0.567 41.441 40.800 0.123 0.000 1.160 195 D HN 0.598 nan 8.370 nan 0.000 0.459 196 I N 3.366 124.106 120.570 0.283 0.000 2.436 196 I HA 0.198 4.367 4.170 -0.001 0.000 0.289 196 I C 0.318 176.654 176.117 0.366 0.000 1.010 196 I CA -0.642 60.812 61.300 0.256 0.000 1.098 196 I CB 2.012 40.113 38.000 0.168 0.000 1.266 196 I HN 0.358 nan 8.210 nan 0.000 0.434 197 D N 3.640 124.149 120.400 0.181 0.000 2.162 197 D HA 0.008 4.647 4.640 -0.001 0.000 0.203 197 D C 0.010 176.392 176.300 0.137 0.000 0.967 197 D CA 1.265 55.261 54.000 -0.007 0.000 0.840 197 D CB 0.366 41.074 40.800 -0.152 0.000 0.972 197 D HN 0.153 nan 8.370 nan 0.000 0.482 198 V N 1.160 121.164 119.914 0.150 0.000 2.577 198 V HA 0.405 4.524 4.120 -0.001 0.000 0.303 198 V C -0.803 175.363 176.094 0.120 0.000 1.042 198 V CA -0.708 61.674 62.300 0.136 0.000 0.872 198 V CB 2.331 34.205 31.823 0.084 0.000 0.998 198 V HN -0.020 nan 8.190 nan 0.000 0.423 199 I N 6.030 126.637 120.570 0.062 0.000 2.468 199 I HA 0.538 4.707 4.170 -0.001 0.000 0.284 199 I C -1.062 175.074 176.117 0.031 0.000 1.038 199 I CA -0.223 61.081 61.300 0.008 0.000 1.083 199 I CB 1.698 39.595 38.000 -0.172 0.000 1.223 199 I HN 0.345 nan 8.210 nan 0.000 0.443 200 L N 6.153 127.452 121.223 0.127 0.000 2.438 200 L HA 0.933 5.272 4.340 -0.001 0.000 0.270 200 L C 0.214 177.242 176.870 0.264 0.000 0.972 200 L CA -0.323 54.651 54.840 0.224 0.000 0.831 200 L CB 1.963 44.199 42.059 0.295 0.000 1.273 200 L HN 0.819 nan 8.230 nan 0.000 0.405 201 G N 1.613 110.596 108.800 0.304 0.000 2.455 201 G HA2 0.391 4.350 3.960 -0.001 0.000 0.223 201 G HA3 0.391 4.350 3.960 -0.001 0.000 0.223 201 G C -0.815 174.245 174.900 0.267 0.000 1.226 201 G CA -0.022 45.261 45.100 0.305 0.000 0.948 201 G HN 0.781 nan 8.290 nan 0.000 0.478 202 G N -1.933 106.991 108.800 0.205 0.000 2.532 202 G HA2 0.631 4.590 3.960 -0.001 0.000 0.291 202 G HA3 0.631 4.590 3.960 -0.001 0.000 0.291 202 G C 1.027 176.016 174.900 0.149 0.000 1.349 202 G CA 0.657 45.860 45.100 0.171 0.000 1.038 202 G HN 2.374 nan 8.290 nan 0.000 0.518 203 G N -1.417 107.458 108.800 0.125 0.000 2.141 203 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.195 203 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.195 203 G C 1.125 176.084 174.900 0.098 0.000 1.012 203 G CA 0.601 45.790 45.100 0.150 0.000 0.696 203 G HN 0.642 nan 8.290 nan 0.000 0.508 204 R N 0.577 121.128 120.500 0.085 0.000 2.103 204 R HA -0.154 4.185 4.340 -0.001 0.000 0.242 204 R C 2.799 179.186 176.300 0.144 0.000 1.142 204 R CA 1.971 58.175 56.100 0.174 0.000 0.960 204 R CB -0.296 30.130 30.300 0.211 0.000 0.858 204 R HN 0.698 nan 8.270 nan 0.000 0.439 205 K N -0.368 119.981 120.400 -0.085 0.000 2.211 205 K HA -0.157 4.162 4.320 -0.001 0.000 0.203 205 K C 1.287 177.830 176.600 -0.095 0.000 1.050 205 K CA 1.529 57.743 56.287 -0.121 0.000 0.945 205 K CB -0.269 32.043 32.500 -0.313 0.000 0.732 205 K HN 0.323 nan 8.250 nan 0.000 0.451 206 Y N 0.553 120.894 120.300 0.068 0.000 2.578 206 Y HA 0.116 4.665 4.550 -0.001 0.000 0.297 206 Y C 1.883 177.749 175.900 -0.057 0.000 1.176 206 Y CA -0.163 57.957 58.100 0.034 0.000 1.315 206 Y CB 0.113 38.611 38.460 0.064 0.000 1.031 206 Y HN 0.012 nan 8.280 nan 0.000 0.524 207 M N -1.085 118.473 119.600 -0.071 0.000 2.441 207 M HA 0.178 4.657 4.480 -0.001 0.000 0.244 207 M C -0.828 175.051 176.300 -0.701 0.000 1.122 207 M CA 0.500 55.532 55.300 -0.447 0.000 1.041 207 M CB -0.402 31.739 32.600 -0.765 0.000 1.438 207 M HN 0.002 nan 8.290 nan 0.000 0.484 208 F N 0.878 120.811 119.950 -0.030 0.000 2.577 208 F HA 0.481 5.007 4.527 -0.002 0.000 0.318 208 F C 0.696 176.477 175.800 -0.032 0.000 1.065 208 F CA -1.501 56.470 58.000 -0.049 0.000 0.929 208 F CB 0.978 39.933 39.000 -0.074 0.000 1.237 208 F HN -0.018 nan 8.300 nan 0.000 0.468 209 R N 1.367 121.966 120.500 0.167 0.000 2.594 209 R HA 0.428 4.767 4.340 -0.001 0.000 0.272 209 R C -0.222 176.111 176.300 0.055 0.000 1.074 209 R CA -0.636 55.510 56.100 0.077 0.000 1.105 209 R CB 0.481 30.807 30.300 0.044 0.000 1.008 209 R HN 0.706 nan 8.270 nan 0.000 0.472 210 M N 1.778 121.394 119.600 0.027 0.000 2.255 210 M HA -0.090 4.389 4.480 -0.001 0.000 0.356 210 M C 1.028 177.308 176.300 -0.033 0.000 1.338 210 M CA 2.511 57.810 55.300 -0.002 0.000 0.962 210 M CB 0.411 33.008 32.600 -0.004 0.000 1.877 210 M HN 1.115 nan 8.290 nan 0.000 0.463 211 G N 2.141 110.897 108.800 -0.073 0.000 2.232 211 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.226 211 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.226 211 G C 0.154 174.980 174.900 -0.123 0.000 0.996 211 G CA 0.093 45.121 45.100 -0.120 0.000 0.626 211 G HN 0.648 nan 8.290 nan 0.000 0.509 212 T N 4.247 118.748 114.554 -0.088 0.000 2.738 212 T HA 0.487 4.836 4.350 -0.001 0.000 0.293 212 T C -2.150 172.448 174.700 -0.169 0.000 0.913 212 T CA -0.399 61.625 62.100 -0.127 0.000 1.103 212 T CB 1.520 70.326 68.868 -0.103 0.000 0.880 212 T HN 0.176 nan 8.240 nan 0.000 0.526 213 P HA 0.130 nan 4.420 nan 0.000 0.268 213 P C -0.174 176.988 177.300 -0.230 0.000 1.204 213 P CA -0.385 62.621 63.100 -0.156 0.000 0.768 213 P CB 0.401 32.022 31.700 -0.132 0.000 0.842 214 D N 4.168 124.469 120.400 -0.165 0.000 2.424 214 D HA 0.017 4.656 4.640 -0.001 0.000 0.244 214 D C -1.017 175.076 176.300 -0.346 0.000 1.134 214 D CA -1.440 52.425 54.000 -0.225 0.000 0.881 214 D CB 0.571 41.347 40.800 -0.040 0.000 1.191 214 D HN 0.245 nan 8.370 nan 0.000 0.445 215 P HA -0.134 nan 4.420 nan 0.000 0.223 215 P C 0.761 177.553 177.300 -0.847 0.000 1.151 215 P CA 1.013 63.595 63.100 -0.863 0.000 0.787 215 P CB 0.293 31.020 31.700 -1.623 0.000 0.788 216 E N -1.182 118.569 120.200 -0.747 0.000 2.276 216 E HA -0.039 4.311 4.350 -0.001 0.000 0.193 216 E C 0.021 176.187 176.600 -0.725 0.000 0.983 216 E CA 0.270 56.289 56.400 -0.636 0.000 0.861 216 E CB 0.232 29.565 29.700 -0.612 0.000 0.817 216 E HN 0.208 nan 8.360 nan 0.000 0.485 217 Y N 0.067 120.306 120.300 -0.102 0.000 2.495 217 Y HA 0.294 4.843 4.550 -0.001 0.000 0.362 217 Y C -2.048 173.821 175.900 -0.053 0.000 0.956 217 Y CA -2.109 55.960 58.100 -0.051 0.000 1.127 217 Y CB 1.172 39.614 38.460 -0.031 0.000 1.173 217 Y HN 0.098 nan 8.280 nan 0.000 0.639 218 P HA -0.113 nan 4.420 nan 0.000 0.230 218 P C 0.440 177.794 177.300 0.090 0.000 1.158 218 P CA 1.345 64.450 63.100 0.008 0.000 0.769 218 P CB 0.404 32.078 31.700 -0.043 0.000 0.807 219 D N -1.670 118.785 120.400 0.091 0.000 2.395 219 D HA 0.030 4.669 4.640 -0.001 0.000 0.213 219 D C -0.203 176.098 176.300 0.002 0.000 1.110 219 D CA -0.098 53.940 54.000 0.063 0.000 0.835 219 D CB -0.437 40.377 40.800 0.023 0.000 0.965 219 D HN -0.031 nan 8.370 nan 0.000 0.505 220 D N 0.212 120.658 120.400 0.077 0.000 2.461 220 D HA 0.054 4.693 4.640 -0.001 0.000 0.240 220 D C 0.288 176.673 176.300 0.143 0.000 1.094 220 D CA -0.706 53.306 54.000 0.020 0.000 0.868 220 D CB 0.387 41.188 40.800 0.001 0.000 1.062 220 D HN -0.199 nan 8.370 nan 0.000 0.530 221 Y N 1.585 121.874 120.300 -0.019 0.000 2.274 221 Y HA -0.162 4.387 4.550 -0.002 0.000 0.290 221 Y C 2.580 178.463 175.900 -0.029 0.000 1.145 221 Y CA 1.094 59.180 58.100 -0.023 0.000 1.203 221 Y CB -1.066 37.383 38.460 -0.018 0.000 0.984 221 Y HN 0.458 nan 8.280 nan 0.000 0.533 222 S N -0.438 115.334 115.700 0.120 0.000 2.469 222 S HA -0.163 4.306 4.470 -0.001 0.000 0.238 222 S C 1.424 176.024 174.600 0.001 0.000 0.998 222 S CA 0.960 59.186 58.200 0.042 0.000 0.957 222 S CB -0.222 62.979 63.200 0.003 0.000 0.764 222 S HN 0.378 nan 8.310 nan 0.000 0.514 223 Q N 1.091 120.893 119.800 0.002 0.000 2.360 223 Q HA 0.352 4.691 4.340 -0.001 0.000 0.202 223 Q C 1.123 177.116 176.000 -0.011 0.000 0.915 223 Q CA 0.489 56.278 55.803 -0.025 0.000 0.943 223 Q CB -0.231 28.498 28.738 -0.016 0.000 1.064 223 Q HN 0.646 nan 8.270 nan 0.000 0.511 224 G N -0.049 108.752 108.800 0.002 0.000 2.588 224 G HA2 0.410 4.369 3.960 -0.001 0.000 0.278 224 G HA3 0.410 4.369 3.960 -0.001 0.000 0.278 224 G C 0.137 175.025 174.900 -0.019 0.000 1.307 224 G CA -0.103 44.982 45.100 -0.025 0.000 1.016 224 G HN 0.195 nan 8.290 nan 0.000 0.503 225 G N -1.751 107.049 108.800 0.000 0.000 2.484 225 G HA2 0.352 4.311 3.960 -0.001 0.000 0.235 225 G HA3 0.352 4.311 3.960 -0.001 0.000 0.235 225 G C 1.058 175.985 174.900 0.046 0.000 1.282 225 G CA 0.684 45.830 45.100 0.076 0.000 0.857 225 G HN 1.009 nan 8.290 nan 0.000 0.571 226 T N -1.092 113.503 114.554 0.069 0.000 3.001 226 T HA 0.202 4.551 4.350 -0.001 0.000 0.251 226 T C 1.036 175.787 174.700 0.087 0.000 1.040 226 T CA -0.298 61.852 62.100 0.084 0.000 0.985 226 T CB 0.220 69.180 68.868 0.153 0.000 1.011 226 T HN 0.440 nan 8.240 nan 0.000 0.509 227 R N 0.671 121.218 120.500 0.079 0.000 2.490 227 R HA 0.385 4.725 4.340 -0.001 0.000 0.280 227 R C 0.087 176.405 176.300 0.030 0.000 1.077 227 R CA -0.522 55.611 56.100 0.055 0.000 1.065 227 R CB 0.693 31.015 30.300 0.037 0.000 1.003 227 R HN 0.088 nan 8.270 nan 0.000 0.470 228 L N 1.967 123.198 121.223 0.014 0.000 2.616 228 L HA 0.018 4.357 4.340 -0.001 0.000 0.229 228 L C 1.028 177.893 176.870 -0.009 0.000 1.110 228 L CA 1.057 55.897 54.840 0.001 0.000 0.884 228 L CB -0.215 41.840 42.059 -0.006 0.000 1.115 228 L HN 0.646 nan 8.230 nan 0.000 0.481 229 D N -1.632 118.762 120.400 -0.011 0.000 2.340 229 D HA 0.158 4.797 4.640 -0.001 0.000 0.217 229 D C 1.547 177.839 176.300 -0.012 0.000 1.081 229 D CA 0.558 54.547 54.000 -0.017 0.000 0.842 229 D CB 0.003 40.788 40.800 -0.025 0.000 0.934 229 D HN 0.161 nan 8.370 nan 0.000 0.511 230 G N 0.395 109.192 108.800 -0.005 0.000 2.189 230 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.267 230 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.267 230 G C 0.184 175.083 174.900 -0.001 0.000 0.975 230 G CA 0.377 45.477 45.100 -0.001 0.000 0.644 230 G HN 0.475 nan 8.290 nan 0.000 0.537 231 K N 0.444 120.838 120.400 -0.011 0.000 2.218 231 K HA 0.313 4.632 4.320 -0.001 0.000 0.276 231 K C -0.144 176.431 176.600 -0.041 0.000 1.022 231 K CA -0.599 55.673 56.287 -0.025 0.000 0.946 231 K CB 0.612 33.090 32.500 -0.037 0.000 1.000 231 K HN 0.117 nan 8.250 nan 0.000 0.468 232 N N 4.209 122.880 118.700 -0.048 0.000 2.589 232 N HA 0.103 4.843 4.740 -0.001 0.000 0.232 232 N C 0.467 175.869 175.510 -0.180 0.000 1.015 232 N CA -0.088 52.899 53.050 -0.106 0.000 0.931 232 N CB 0.548 39.044 38.487 0.015 0.000 1.150 232 N HN 0.558 nan 8.380 nan 0.000 0.512 233 L N 2.333 123.380 121.223 -0.293 0.000 2.291 233 L HA -0.062 4.277 4.340 -0.001 0.000 0.214 233 L C 1.908 178.653 176.870 -0.208 0.000 1.120 233 L CA 0.540 55.253 54.840 -0.212 0.000 0.799 233 L CB 0.005 41.937 42.059 -0.212 0.000 0.925 233 L HN 0.322 nan 8.230 nan 0.000 0.446 234 V N -0.533 119.137 119.914 -0.406 0.000 2.307 234 V HA -0.279 3.840 4.120 -0.001 0.000 0.245 234 V C 2.455 178.510 176.094 -0.066 0.000 1.045 234 V CA 1.602 63.705 62.300 -0.328 0.000 1.024 234 V CB -0.370 31.039 31.823 -0.689 0.000 0.651 234 V HN 0.371 nan 8.190 nan 0.000 0.449 235 Q N 0.232 119.992 119.800 -0.065 0.000 2.084 235 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 235 Q C 2.154 178.170 176.000 0.025 0.000 0.978 235 Q CA 1.856 57.667 55.803 0.013 0.000 0.844 235 Q CB -0.287 28.463 28.738 0.020 0.000 0.898 235 Q HN 0.694 nan 8.270 nan 0.000 0.426 236 E N -1.378 118.828 120.200 0.010 0.000 2.058 236 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 236 E C 1.592 178.226 176.600 0.056 0.000 0.997 236 E CA 1.141 57.552 56.400 0.018 0.000 0.801 236 E CB -0.375 29.328 29.700 0.005 0.000 0.746 236 E HN 0.470 nan 8.360 nan 0.000 0.450 237 W N 1.525 122.766 121.300 -0.098 0.000 2.355 237 W HA -0.152 4.507 4.660 -0.002 0.000 0.309 237 W C 1.870 178.348 176.519 -0.069 0.000 1.206 237 W CA 1.314 58.608 57.345 -0.085 0.000 1.284 237 W CB -0.266 29.141 29.460 -0.088 0.000 1.145 237 W HN -0.038 nan 8.180 nan 0.000 0.502 238 L N 0.376 121.686 121.223 0.146 0.000 2.079 238 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 238 L C 2.646 179.444 176.870 -0.119 0.000 1.081 238 L CA 1.429 56.270 54.840 0.002 0.000 0.752 238 L CB -1.373 40.761 42.059 0.125 0.000 0.896 238 L HN 0.087 nan 8.230 nan 0.000 0.433 239 A N 0.268 123.043 122.820 -0.075 0.000 2.015 239 A HA -0.167 4.152 4.320 -0.001 0.000 0.219 239 A C 2.140 179.641 177.584 -0.137 0.000 1.163 239 A CA 1.294 53.281 52.037 -0.082 0.000 0.646 239 A CB -0.292 18.681 19.000 -0.046 0.000 0.806 239 A HN 0.427 nan 8.150 nan 0.000 0.448 240 K N -0.750 119.524 120.400 -0.209 0.000 2.459 240 K HA 0.090 4.409 4.320 -0.001 0.000 0.193 240 K C -0.127 176.276 176.600 -0.327 0.000 1.030 240 K CA 0.366 56.507 56.287 -0.244 0.000 1.026 240 K CB 0.215 32.559 32.500 -0.259 0.000 0.809 240 K HN 0.295 nan 8.250 nan 0.000 0.504 241 R N 1.540 121.806 120.500 -0.390 0.000 2.500 241 R HA 0.176 4.515 4.340 -0.001 0.000 0.299 241 R C -1.106 175.018 176.300 -0.293 0.000 1.038 241 R CA -0.383 55.429 56.100 -0.479 0.000 0.903 241 R CB 1.672 31.444 30.300 -0.880 0.000 1.177 241 R HN 0.073 nan 8.270 nan 0.000 0.455 242 Q N 0.540 120.226 119.800 -0.190 0.000 2.313 242 Q HA 0.287 4.627 4.340 -0.001 0.000 0.266 242 Q C 0.929 176.895 176.000 -0.057 0.000 0.989 242 Q CA 0.937 56.682 55.803 -0.096 0.000 0.890 242 Q CB 1.020 29.723 28.738 -0.060 0.000 1.200 242 Q HN 0.930 nan 8.270 nan 0.000 0.396 243 G N 1.111 109.900 108.800 -0.017 0.000 2.141 243 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 243 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 243 G C 0.136 175.072 174.900 0.061 0.000 0.982 243 G CA -0.139 44.981 45.100 0.035 0.000 0.662 243 G HN 0.854 nan 8.290 nan 0.000 0.527 244 A N -0.472 122.346 122.820 -0.004 0.000 2.340 244 A HA 0.883 5.202 4.320 -0.001 0.000 0.268 244 A C 0.413 178.094 177.584 0.162 0.000 1.100 244 A CA 0.547 52.605 52.037 0.034 0.000 0.803 244 A CB 0.783 19.636 19.000 -0.245 0.000 1.043 244 A HN 1.053 nan 8.150 nan 0.000 0.488 245 R N 0.465 121.144 120.500 0.299 0.000 2.673 245 R HA 0.505 4.844 4.340 -0.001 0.000 0.281 245 R C -2.017 174.522 176.300 0.397 0.000 0.991 245 R CA -0.496 55.774 56.100 0.282 0.000 0.896 245 R CB 1.195 31.604 30.300 0.182 0.000 1.201 245 R HN 0.767 nan 8.270 nan 0.000 0.457 246 Y N 5.020 125.446 120.300 0.210 0.000 2.352 246 Y HA 0.611 5.160 4.550 -0.001 0.000 0.339 246 Y C -1.151 174.819 175.900 0.117 0.000 0.992 246 Y CA -0.628 57.567 58.100 0.159 0.000 1.100 246 Y CB 1.482 40.053 38.460 0.186 0.000 1.192 246 Y HN 0.455 nan 8.280 nan 0.000 0.458 247 V N 4.265 123.835 119.914 -0.573 0.000 2.962 247 V HA 0.523 4.642 4.120 -0.001 0.000 0.313 247 V C -0.758 174.854 176.094 -0.803 0.000 1.099 247 V CA -0.762 61.199 62.300 -0.566 0.000 0.971 247 V CB 2.094 33.771 31.823 -0.243 0.000 1.028 247 V HN 1.058 nan 8.190 nan 0.000 0.430 248 W N 2.620 123.586 121.300 -0.557 0.000 2.534 248 W HA 0.427 5.086 4.660 -0.001 0.000 0.339 248 W C -0.314 176.209 176.519 0.005 0.000 0.961 248 W CA 0.280 57.377 57.345 -0.414 0.000 1.545 248 W CB -0.588 28.711 29.460 -0.268 0.000 1.104 248 W HN 0.871 nan 8.180 nan 0.000 0.538 249 N N 0.004 118.551 118.700 -0.254 0.000 2.647 249 N HA 0.285 5.024 4.740 -0.001 0.000 0.266 249 N C 0.463 175.975 175.510 0.003 0.000 1.373 249 N CA -0.809 52.179 53.050 -0.104 0.000 0.807 249 N CB 1.298 39.430 38.487 -0.591 0.000 1.513 249 N HN -0.172 nan 8.380 nan 0.000 0.505 250 R N -0.826 119.618 120.500 -0.093 0.000 2.081 250 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 250 R C 1.198 177.431 176.300 -0.113 0.000 1.131 250 R CA 2.448 58.459 56.100 -0.149 0.000 0.960 250 R CB -0.660 29.539 30.300 -0.169 0.000 0.856 250 R HN 0.867 nan 8.270 nan 0.000 0.436 251 T N -1.005 113.467 114.554 -0.135 0.000 2.746 251 T HA -0.069 4.280 4.350 -0.001 0.000 0.267 251 T C 1.561 176.195 174.700 -0.109 0.000 1.039 251 T CA 0.979 63.008 62.100 -0.117 0.000 1.142 251 T CB -0.195 68.599 68.868 -0.123 0.000 0.866 251 T HN 0.185 nan 8.240 nan 0.000 0.444 252 E N 1.135 121.243 120.200 -0.153 0.000 2.106 252 E HA 0.016 4.366 4.350 -0.001 0.000 0.192 252 E C 2.165 178.734 176.600 -0.051 0.000 0.984 252 E CA 0.544 56.868 56.400 -0.127 0.000 0.806 252 E CB -0.595 28.971 29.700 -0.223 0.000 0.750 252 E HN 0.441 nan 8.360 nan 0.000 0.458 253 L N 0.616 121.840 121.223 0.001 0.000 2.012 253 L HA -0.157 4.182 4.340 -0.001 0.000 0.210 253 L C 2.262 179.141 176.870 0.015 0.000 1.073 253 L CA 1.732 56.612 54.840 0.067 0.000 0.748 253 L CB -0.516 41.624 42.059 0.134 0.000 0.891 253 L HN 0.068 nan 8.230 nan 0.000 0.431 254 M N -1.212 118.375 119.600 -0.021 0.000 2.080 254 M HA -0.280 4.199 4.480 -0.001 0.000 0.260 254 M C 2.337 178.627 176.300 -0.017 0.000 1.068 254 M CA 2.077 57.361 55.300 -0.027 0.000 1.109 254 M CB -0.523 32.051 32.600 -0.042 0.000 1.342 254 M HN 0.384 nan 8.290 nan 0.000 0.405 255 Q N -0.016 119.771 119.800 -0.022 0.000 2.061 255 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 255 Q C 2.273 178.273 176.000 0.001 0.000 0.984 255 Q CA 1.789 57.584 55.803 -0.014 0.000 0.846 255 Q CB -0.359 28.366 28.738 -0.022 0.000 0.902 255 Q HN 0.600 nan 8.270 nan 0.000 0.421 256 A N 1.122 123.947 122.820 0.010 0.000 1.902 256 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 256 A C 2.244 179.846 177.584 0.029 0.000 1.181 256 A CA 1.901 53.956 52.037 0.030 0.000 0.623 256 A CB -0.761 18.266 19.000 0.046 0.000 0.818 256 A HN 0.479 nan 8.150 nan 0.000 0.443 257 S N -0.520 115.193 115.700 0.022 0.000 2.447 257 S HA 0.034 4.503 4.470 -0.001 0.000 0.233 257 S C 1.385 175.988 174.600 0.005 0.000 1.006 257 S CA 1.291 59.499 58.200 0.014 0.000 0.957 257 S CB -0.420 62.784 63.200 0.007 0.000 0.773 257 S HN 0.433 nan 8.310 nan 0.000 0.507 258 L N 0.911 122.136 121.223 0.004 0.000 2.640 258 L HA 0.370 4.709 4.340 -0.001 0.000 0.230 258 L C 0.215 177.089 176.870 0.006 0.000 1.123 258 L CA -0.151 54.690 54.840 0.002 0.000 0.900 258 L CB 0.068 42.125 42.059 -0.003 0.000 1.146 258 L HN 0.188 nan 8.230 nan 0.000 0.484 259 D N 1.594 122.002 120.400 0.013 0.000 2.347 259 D HA 0.143 4.782 4.640 -0.001 0.000 0.235 259 D C -1.489 174.822 176.300 0.019 0.000 1.149 259 D CA -2.111 51.898 54.000 0.017 0.000 0.850 259 D CB 1.799 42.612 40.800 0.023 0.000 1.061 259 D HN -0.094 nan 8.370 nan 0.000 0.487 260 P HA -0.113 nan 4.420 nan 0.000 0.222 260 P C 0.955 178.269 177.300 0.022 0.000 1.147 260 P CA 0.627 63.737 63.100 0.017 0.000 0.790 260 P CB 0.137 31.845 31.700 0.014 0.000 0.780 261 S N -1.689 114.026 115.700 0.026 0.000 2.603 261 S HA 0.036 4.506 4.470 -0.001 0.000 0.220 261 S C 1.747 176.373 174.600 0.043 0.000 0.967 261 S CA 0.041 58.259 58.200 0.031 0.000 0.920 261 S CB -1.129 62.087 63.200 0.028 0.000 0.773 261 S HN -0.077 nan 8.310 nan 0.000 0.529 262 V N 2.344 122.286 119.914 0.048 0.000 2.273 262 V HA -0.099 4.020 4.120 -0.001 0.000 0.242 262 V C 2.507 178.654 176.094 0.088 0.000 1.035 262 V CA 2.140 64.482 62.300 0.071 0.000 1.013 262 V CB -1.433 30.433 31.823 0.073 0.000 0.652 262 V HN 0.889 nan 8.190 nan 0.000 0.452 263 T N -2.319 112.268 114.554 0.055 0.000 11.701 263 T HA -0.385 3.964 4.350 -0.001 0.000 0.417 263 T C 0.387 175.038 174.700 -0.082 0.000 1.459 263 T CA 2.053 64.167 62.100 0.024 0.000 2.421 263 T CB -1.542 67.389 68.868 0.106 0.000 2.867 263 T HN 0.632 nan 8.240 nan 0.000 0.931 264 H N 0.481 119.589 119.070 0.064 0.000 2.689 264 H HA 0.734 5.290 4.556 -0.002 0.000 0.346 264 H C -1.018 174.503 175.328 0.322 0.000 1.037 264 H CA -0.588 55.550 56.048 0.149 0.000 1.234 264 H CB 1.750 31.468 29.762 -0.074 0.000 1.572 264 H HN 0.394 nan 8.280 nan 0.000 0.524 265 L N 4.287 125.806 121.223 0.494 0.000 2.406 265 L HA 0.419 4.758 4.340 -0.001 0.000 0.272 265 L C -1.100 175.920 176.870 0.250 0.000 0.980 265 L CA -0.498 54.560 54.840 0.363 0.000 0.831 265 L CB 1.863 44.035 42.059 0.187 0.000 1.253 265 L HN 0.658 nan 8.230 nan 0.000 0.406 266 M N 4.498 124.165 119.600 0.112 0.000 2.125 266 M HA 0.744 5.223 4.480 -0.001 0.000 0.321 266 M C -0.716 175.518 176.300 -0.110 0.000 0.983 266 M CA -0.358 54.831 55.300 -0.185 0.000 0.934 266 M CB 1.374 33.604 32.600 -0.616 0.000 1.542 266 M HN 0.789 nan 8.290 nan 0.000 0.424 267 G N 5.681 114.352 108.800 -0.214 0.000 2.605 267 G HA2 0.597 4.556 3.960 -0.001 0.000 0.304 267 G HA3 0.597 4.556 3.960 -0.001 0.000 0.304 267 G C -1.780 172.590 174.900 -0.884 0.000 1.333 267 G CA -0.374 44.353 45.100 -0.621 0.000 0.973 267 G HN 0.527 nan 8.290 nan 0.000 0.507 268 L N 2.928 123.672 121.223 -0.799 0.000 2.318 268 L HA 0.514 4.853 4.340 -0.001 0.000 0.277 268 L C 0.071 176.725 176.870 -0.360 0.000 1.008 268 L CA -0.904 53.715 54.840 -0.367 0.000 0.846 268 L CB 0.972 43.064 42.059 0.055 0.000 1.220 268 L HN 0.607 nan 8.230 nan 0.000 0.423 269 F N 0.211 120.246 119.950 0.142 0.000 2.731 269 F HA 0.301 4.827 4.527 -0.001 0.000 0.298 269 F C 0.987 176.896 175.800 0.182 0.000 1.106 269 F CA 0.020 58.109 58.000 0.149 0.000 1.329 269 F CB 0.755 39.808 39.000 0.089 0.000 1.100 269 F HN 0.349 nan 8.300 nan 0.000 0.592 270 E N -0.746 119.628 120.200 0.289 0.000 2.429 270 E HA 0.253 4.602 4.350 -0.001 0.000 0.276 270 E C -2.018 174.680 176.600 0.164 0.000 0.953 270 E CA -1.837 54.718 56.400 0.259 0.000 0.787 270 E CB 1.587 31.417 29.700 0.216 0.000 1.307 270 E HN -0.258 nan 8.360 nan 0.000 0.458 271 P HA -0.094 nan 4.420 nan 0.000 0.215 271 P C 0.534 177.778 177.300 -0.093 0.000 1.157 271 P CA 1.548 64.654 63.100 0.009 0.000 0.868 271 P CB 0.404 32.096 31.700 -0.013 0.000 0.788 272 G N -1.423 107.344 108.800 -0.054 0.000 3.310 272 G HA2 0.175 4.134 3.960 -0.001 0.000 0.176 272 G HA3 0.175 4.134 3.960 -0.001 0.000 0.176 272 G C -0.663 174.256 174.900 0.032 0.000 1.307 272 G CA -0.235 44.837 45.100 -0.047 0.000 0.935 272 G HN -0.070 nan 8.290 nan 0.000 0.628 273 D N 0.776 121.190 120.400 0.022 0.000 2.382 273 D HA 0.222 4.861 4.640 -0.001 0.000 0.240 273 D C 0.663 176.982 176.300 0.031 0.000 1.146 273 D CA 0.345 54.361 54.000 0.026 0.000 0.897 273 D CB 0.855 41.659 40.800 0.006 0.000 1.197 273 D HN 0.078 nan 8.370 nan 0.000 0.432 274 M N 0.785 120.409 119.600 0.039 0.000 2.226 274 M HA 0.057 4.536 4.480 -0.001 0.000 0.324 274 M C 0.954 177.249 176.300 -0.008 0.000 1.112 274 M CA 0.158 55.493 55.300 0.058 0.000 1.176 274 M CB 0.568 33.215 32.600 0.079 0.000 1.430 274 M HN -0.024 nan 8.290 nan 0.000 0.462 275 K N 1.068 121.496 120.400 0.047 0.000 2.380 275 K HA 0.076 4.395 4.320 -0.001 0.000 0.267 275 K C -0.944 175.663 176.600 0.012 0.000 0.990 275 K CA 0.083 56.406 56.287 0.059 0.000 0.946 275 K CB 0.276 32.876 32.500 0.167 0.000 0.937 275 K HN 0.395 nan 8.250 nan 0.000 0.491 276 Y N 1.266 121.604 120.300 0.064 0.000 2.788 276 Y HA -0.185 4.364 4.550 -0.001 0.000 0.341 276 Y C 1.770 177.638 175.900 -0.054 0.000 1.258 276 Y CA 0.162 58.233 58.100 -0.048 0.000 1.503 276 Y CB 0.318 38.660 38.460 -0.196 0.000 1.325 276 Y HN 0.717 nan 8.280 nan 0.000 0.614 277 E N 2.555 122.827 120.200 0.120 0.000 2.130 277 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 277 E C 1.563 178.190 176.600 0.044 0.000 0.998 277 E CA 2.163 58.597 56.400 0.058 0.000 0.806 277 E CB -0.426 29.294 29.700 0.032 0.000 0.738 277 E HN 0.717 nan 8.360 nan 0.000 0.459 278 I N -2.578 117.987 120.570 -0.008 0.000 2.756 278 I HA -0.105 4.064 4.170 -0.001 0.000 0.262 278 I C 1.265 177.429 176.117 0.078 0.000 1.225 278 I CA 1.459 62.749 61.300 -0.015 0.000 1.472 278 I CB -0.453 37.509 38.000 -0.063 0.000 1.094 278 I HN 0.099 nan 8.210 nan 0.000 0.454 279 H N 0.311 119.454 119.070 0.123 0.000 2.755 279 H HA 0.320 4.875 4.556 -0.002 0.000 0.273 279 H C 0.638 176.020 175.328 0.089 0.000 1.055 279 H CA -0.674 55.437 56.048 0.104 0.000 1.191 279 H CB 0.428 30.271 29.762 0.135 0.000 1.536 279 H HN 0.203 nan 8.280 nan 0.000 0.529 280 R N 2.348 122.953 120.500 0.175 0.000 2.489 280 R HA -0.048 4.291 4.340 -0.001 0.000 0.287 280 R C -0.571 175.783 176.300 0.090 0.000 1.053 280 R CA -0.207 55.963 56.100 0.115 0.000 1.036 280 R CB 0.377 30.715 30.300 0.064 0.000 0.966 280 R HN 0.114 nan 8.270 nan 0.000 0.432 281 D N 2.717 123.167 120.400 0.084 0.000 2.352 281 D HA -0.015 4.624 4.640 -0.001 0.000 0.245 281 D C 0.564 176.879 176.300 0.024 0.000 1.224 281 D CA 0.016 54.051 54.000 0.059 0.000 0.879 281 D CB 1.069 41.911 40.800 0.071 0.000 1.057 281 D HN 0.623 nan 8.370 nan 0.000 0.491 282 S N 1.470 117.177 115.700 0.011 0.000 2.603 282 S HA -0.133 4.336 4.470 -0.001 0.000 0.229 282 S C 1.679 176.261 174.600 -0.030 0.000 0.972 282 S CA 0.976 59.167 58.200 -0.015 0.000 0.935 282 S CB -0.304 62.889 63.200 -0.011 0.000 0.769 282 S HN 0.556 nan 8.310 nan 0.000 0.536 283 T N -0.435 114.107 114.554 -0.021 0.000 2.976 283 T HA 0.246 4.595 4.350 -0.001 0.000 0.257 283 T C 1.624 176.294 174.700 -0.049 0.000 1.051 283 T CA 0.093 62.173 62.100 -0.033 0.000 1.141 283 T CB -0.284 68.572 68.868 -0.021 0.000 0.881 283 T HN 0.260 nan 8.240 nan 0.000 0.461 284 L N 0.816 122.023 121.223 -0.028 0.000 2.354 284 L HA 0.410 4.749 4.340 -0.001 0.000 0.212 284 L C -0.331 176.523 176.870 -0.026 0.000 1.091 284 L CA 1.000 55.827 54.840 -0.022 0.000 0.828 284 L CB -0.541 41.538 42.059 0.034 0.000 0.973 284 L HN 0.355 nan 8.230 nan 0.000 0.461 285 D N 0.185 120.555 120.400 -0.050 0.000 2.646 285 D HA 0.323 4.962 4.640 -0.001 0.000 0.245 285 D C -2.429 173.739 176.300 -0.222 0.000 1.099 285 D CA -1.299 52.627 54.000 -0.125 0.000 0.849 285 D CB 2.380 43.169 40.800 -0.018 0.000 1.448 285 D HN -0.054 nan 8.370 nan 0.000 0.489 286 P HA 0.131 nan 4.420 nan 0.000 0.278 286 P C -0.326 176.837 177.300 -0.229 0.000 1.238 286 P CA -0.554 62.337 63.100 -0.349 0.000 0.794 286 P CB 1.159 32.540 31.700 -0.531 0.000 0.955 287 S N 2.672 118.291 115.700 -0.134 0.000 2.608 287 S HA 0.103 4.572 4.470 -0.001 0.000 0.261 287 S C 1.544 176.107 174.600 -0.062 0.000 1.314 287 S CA -0.690 57.465 58.200 -0.075 0.000 0.992 287 S CB -0.018 63.153 63.200 -0.047 0.000 0.935 287 S HN 0.473 nan 8.310 nan 0.000 0.564 288 L N 0.586 121.799 121.223 -0.017 0.000 2.042 288 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 288 L C 2.639 179.519 176.870 0.017 0.000 1.076 288 L CA 2.127 56.979 54.840 0.020 0.000 0.749 288 L CB -0.425 41.672 42.059 0.064 0.000 0.893 288 L HN 0.931 nan 8.230 nan 0.000 0.432 289 M N -0.369 119.229 119.600 -0.003 0.000 2.117 289 M HA -0.276 4.203 4.480 -0.001 0.000 0.262 289 M C 1.938 178.227 176.300 -0.019 0.000 1.065 289 M CA 1.905 57.198 55.300 -0.012 0.000 1.114 289 M CB -0.089 32.493 32.600 -0.031 0.000 1.361 289 M HN 0.229 nan 8.290 nan 0.000 0.408 290 E N -0.012 120.163 120.200 -0.042 0.000 2.077 290 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 290 E C 2.005 178.573 176.600 -0.053 0.000 0.989 290 E CA 1.719 58.084 56.400 -0.058 0.000 0.800 290 E CB -0.225 29.420 29.700 -0.092 0.000 0.746 290 E HN 0.609 nan 8.360 nan 0.000 0.452 291 M N 0.488 120.056 119.600 -0.055 0.000 2.159 291 M HA -0.149 4.330 4.480 -0.001 0.000 0.263 291 M C 2.734 179.050 176.300 0.026 0.000 1.063 291 M CA 1.699 56.992 55.300 -0.012 0.000 1.110 291 M CB -0.497 32.112 32.600 0.015 0.000 1.374 291 M HN 0.196 nan 8.290 nan 0.000 0.411 292 T N -0.983 113.590 114.554 0.031 0.000 2.857 292 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 292 T C 1.548 176.253 174.700 0.009 0.000 1.048 292 T CA 1.681 63.805 62.100 0.040 0.000 1.139 292 T CB -0.143 68.779 68.868 0.090 0.000 0.874 292 T HN 0.505 nan 8.240 nan 0.000 0.455 293 E N 0.666 120.866 120.200 -0.000 0.000 2.051 293 E HA -0.039 4.310 4.350 -0.001 0.000 0.192 293 E C 2.447 179.031 176.600 -0.026 0.000 0.991 293 E CA 1.092 57.483 56.400 -0.015 0.000 0.799 293 E CB -0.597 29.093 29.700 -0.017 0.000 0.748 293 E HN 0.654 nan 8.360 nan 0.000 0.449 294 A N 1.223 124.034 122.820 -0.016 0.000 1.883 294 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 294 A C 2.441 180.016 177.584 -0.015 0.000 1.186 294 A CA 2.106 54.139 52.037 -0.007 0.000 0.624 294 A CB -1.019 17.990 19.000 0.016 0.000 0.822 294 A HN 0.445 nan 8.150 nan 0.000 0.444 295 A N -0.861 121.950 122.820 -0.015 0.000 1.902 295 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 295 A C 2.018 179.512 177.584 -0.151 0.000 1.181 295 A CA 1.746 53.755 52.037 -0.047 0.000 0.623 295 A CB -0.515 18.472 19.000 -0.022 0.000 0.818 295 A HN 0.399 nan 8.150 nan 0.000 0.443 296 L N -0.260 120.863 121.223 -0.167 0.000 2.093 296 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 296 L C 2.524 179.283 176.870 -0.185 0.000 1.085 296 L CA 1.610 56.292 54.840 -0.264 0.000 0.755 296 L CB -1.197 40.772 42.059 -0.150 0.000 0.904 296 L HN 0.386 nan 8.230 nan 0.000 0.435 297 R N -0.915 119.526 120.500 -0.098 0.000 2.096 297 R HA -0.217 4.122 4.340 -0.001 0.000 0.240 297 R C 2.266 178.528 176.300 -0.062 0.000 1.139 297 R CA 1.734 57.799 56.100 -0.059 0.000 0.952 297 R CB -0.511 29.769 30.300 -0.032 0.000 0.854 297 R HN 0.302 nan 8.270 nan 0.000 0.436 298 L N 0.524 121.705 121.223 -0.071 0.000 2.068 298 L HA -0.076 4.263 4.340 -0.001 0.000 0.204 298 L C 2.064 178.881 176.870 -0.089 0.000 1.076 298 L CA 1.079 55.884 54.840 -0.058 0.000 0.753 298 L CB -0.055 41.983 42.059 -0.036 0.000 0.910 298 L HN 0.175 nan 8.230 nan 0.000 0.439 299 L N -0.245 120.871 121.223 -0.178 0.000 2.131 299 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 299 L C 2.703 179.499 176.870 -0.123 0.000 1.092 299 L CA 1.347 56.052 54.840 -0.225 0.000 0.759 299 L CB -0.657 41.060 42.059 -0.569 0.000 0.903 299 L HN 0.446 nan 8.230 nan 0.000 0.435 300 S N -0.537 115.071 115.700 -0.154 0.000 2.515 300 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 300 S C 1.908 176.559 174.600 0.085 0.000 0.987 300 S CA 0.311 58.547 58.200 0.059 0.000 0.936 300 S CB -0.291 62.926 63.200 0.030 0.000 0.766 300 S HN 0.401 nan 8.310 nan 0.000 0.528 301 R N 1.393 121.916 120.500 0.039 0.000 2.148 301 R HA 0.118 4.457 4.340 -0.001 0.000 0.223 301 R C 0.740 177.073 176.300 0.056 0.000 1.088 301 R CA 0.625 56.748 56.100 0.039 0.000 0.985 301 R CB -0.401 29.909 30.300 0.017 0.000 0.880 301 R HN 0.569 nan 8.270 nan 0.000 0.451 302 N N 1.924 120.672 118.700 0.080 0.000 2.420 302 N HA 0.019 4.758 4.740 -0.001 0.000 0.262 302 N C -1.667 173.896 175.510 0.088 0.000 1.144 302 N CA -1.360 51.739 53.050 0.082 0.000 0.952 302 N CB 1.080 39.628 38.487 0.103 0.000 1.081 302 N HN -0.101 nan 8.380 nan 0.000 0.480 303 P HA -0.125 nan 4.420 nan 0.000 0.225 303 P C 0.418 177.744 177.300 0.042 0.000 1.148 303 P CA 1.031 64.160 63.100 0.049 0.000 0.779 303 P CB 0.250 31.971 31.700 0.035 0.000 0.780 304 R N -0.524 120.004 120.500 0.047 0.000 2.299 304 R HA 0.263 4.602 4.340 -0.001 0.000 0.197 304 R C 1.220 177.540 176.300 0.033 0.000 0.971 304 R CA 0.634 56.756 56.100 0.036 0.000 1.030 304 R CB -0.214 30.109 30.300 0.039 0.000 0.932 304 R HN 0.237 nan 8.270 nan 0.000 0.477 305 G N 1.052 109.889 108.800 0.063 0.000 2.610 305 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.304 305 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.304 305 G C -0.689 174.299 174.900 0.148 0.000 1.309 305 G CA -0.390 44.730 45.100 0.035 0.000 0.906 305 G HN 0.253 nan 8.290 nan 0.000 0.521 306 F N -2.606 117.381 119.950 0.063 0.000 2.662 306 F HA 0.849 5.375 4.527 -0.002 0.000 0.312 306 F C -1.118 174.767 175.800 0.141 0.000 1.113 306 F CA -2.128 55.930 58.000 0.096 0.000 0.951 306 F CB 1.539 40.580 39.000 0.069 0.000 1.344 306 F HN 0.867 nan 8.300 nan 0.000 0.462 307 F N 3.514 123.636 119.950 0.285 0.000 2.467 307 F HA 0.792 5.318 4.527 -0.001 0.000 0.336 307 F C -1.843 174.160 175.800 0.339 0.000 1.123 307 F CA -1.336 56.798 58.000 0.225 0.000 0.964 307 F CB 1.714 40.796 39.000 0.137 0.000 1.136 307 F HN 0.682 nan 8.300 nan 0.000 0.447 308 L N 8.010 129.244 121.223 0.018 0.000 2.381 308 L HA 0.537 4.876 4.340 -0.001 0.000 0.274 308 L C -2.051 174.771 176.870 -0.080 0.000 0.988 308 L CA -0.659 54.251 54.840 0.116 0.000 0.824 308 L CB 1.467 43.589 42.059 0.105 0.000 1.263 308 L HN 0.566 nan 8.230 nan 0.000 0.410 309 F N 6.037 126.039 119.950 0.087 0.000 2.411 309 F HA 0.750 5.276 4.527 -0.001 0.000 0.352 309 F C -1.121 174.723 175.800 0.073 0.000 1.123 309 F CA -0.502 57.566 58.000 0.114 0.000 1.044 309 F CB 1.316 40.510 39.000 0.324 0.000 1.135 309 F HN 0.226 nan 8.300 nan 0.000 0.461 310 V N 6.252 125.884 119.914 -0.470 0.000 2.444 310 V HA 0.323 4.442 4.120 -0.001 0.000 0.294 310 V C -0.702 175.182 176.094 -0.349 0.000 1.022 310 V CA -0.783 61.364 62.300 -0.256 0.000 0.850 310 V CB 1.525 33.336 31.823 -0.021 0.000 0.992 310 V HN 0.778 nan 8.190 nan 0.000 0.426 311 E N 3.221 123.261 120.200 -0.267 0.000 2.176 311 E HA 0.542 4.891 4.350 -0.001 0.000 0.267 311 E C 0.254 176.805 176.600 -0.082 0.000 0.893 311 E CA -0.644 55.620 56.400 -0.226 0.000 0.761 311 E CB 1.832 31.462 29.700 -0.118 0.000 1.133 311 E HN 0.830 nan 8.360 nan 0.000 0.409 312 G N 2.903 111.510 108.800 -0.322 0.000 2.865 312 G HA2 0.214 4.173 3.960 -0.001 0.000 0.292 312 G HA3 0.214 4.173 3.960 -0.001 0.000 0.292 312 G C 0.681 175.365 174.900 -0.360 0.000 0.800 312 G CA 0.007 44.890 45.100 -0.362 0.000 1.838 312 G HN 0.613 nan 8.290 nan 0.000 0.535 313 G N 1.246 109.914 108.800 -0.220 0.000 2.623 313 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.214 313 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.214 313 G C 1.500 176.145 174.900 -0.426 0.000 1.138 313 G CA -0.182 44.773 45.100 -0.241 0.000 0.794 313 G HN 0.551 nan 8.290 nan 0.000 0.535 314 R N -0.275 120.002 120.500 -0.371 0.000 2.362 314 R HA 0.335 4.675 4.340 -0.001 0.000 0.227 314 R C 1.847 178.069 176.300 -0.130 0.000 0.905 314 R CA -0.318 55.540 56.100 -0.404 0.000 1.067 314 R CB 0.044 30.150 30.300 -0.323 0.000 1.078 314 R HN 0.337 nan 8.270 nan 0.000 0.516 315 I N 1.388 121.845 120.570 -0.189 0.000 2.113 315 I HA -0.368 3.801 4.170 -0.001 0.000 0.242 315 I C 2.144 178.121 176.117 -0.233 0.000 1.064 315 I CA 1.877 63.038 61.300 -0.231 0.000 1.320 315 I CB -0.332 37.504 38.000 -0.272 0.000 1.028 315 I HN 0.131 nan 8.210 nan 0.000 0.406 316 D N 0.213 120.548 120.400 -0.109 0.000 2.116 316 D HA -0.242 4.397 4.640 -0.001 0.000 0.193 316 D C 2.106 178.544 176.300 0.229 0.000 0.998 316 D CA 1.839 55.905 54.000 0.110 0.000 0.836 316 D CB -0.111 40.873 40.800 0.308 0.000 0.951 316 D HN 0.469 nan 8.370 nan 0.000 0.449 317 H N -1.188 118.003 119.070 0.200 0.000 2.387 317 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 317 H C 2.180 177.651 175.328 0.239 0.000 1.090 317 H CA 0.588 56.812 56.048 0.294 0.000 1.332 317 H CB -0.136 29.741 29.762 0.193 0.000 1.386 317 H HN 0.264 nan 8.280 nan 0.000 0.516 318 G N 0.679 109.627 108.800 0.248 0.000 2.446 318 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 318 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 318 G C 1.271 176.122 174.900 -0.081 0.000 1.168 318 G CA 0.905 46.002 45.100 -0.006 0.000 0.771 318 G HN 0.423 nan 8.290 nan 0.000 0.551 319 H N 0.099 119.037 119.070 -0.221 0.000 2.387 319 H HA -0.029 4.526 4.556 -0.002 0.000 0.299 319 H C 2.454 177.600 175.328 -0.302 0.000 1.090 319 H CA 1.279 57.107 56.048 -0.367 0.000 1.332 319 H CB -0.403 28.806 29.762 -0.921 0.000 1.386 319 H HN 0.366 nan 8.280 nan 0.000 0.516 320 H N 0.937 120.064 119.070 0.095 0.000 2.422 320 H HA -0.073 4.482 4.556 -0.001 0.000 0.298 320 H C 1.627 176.955 175.328 0.000 0.000 1.098 320 H CA 1.041 57.166 56.048 0.129 0.000 1.315 320 H CB 0.104 29.992 29.762 0.209 0.000 1.382 320 H HN 0.562 nan 8.280 nan 0.000 0.523 321 E N 0.392 120.654 120.200 0.103 0.000 2.482 321 E HA -0.007 4.343 4.350 -0.001 0.000 0.196 321 E C 0.403 176.935 176.600 -0.113 0.000 1.047 321 E CA 0.260 56.670 56.400 0.016 0.000 0.869 321 E CB 0.240 29.966 29.700 0.043 0.000 0.836 321 E HN 0.111 nan 8.360 nan 0.000 0.520 322 S N 0.593 116.114 115.700 -0.299 0.000 3.581 322 S HA -0.216 4.253 4.470 -0.001 0.000 0.354 322 S C -0.053 174.484 174.600 -0.106 0.000 1.059 322 S CA 0.648 58.485 58.200 -0.605 0.000 1.060 322 S CB -1.011 61.853 63.200 -0.561 0.000 0.908 322 S HN 0.332 nan 8.310 nan 0.000 0.475 323 R N 0.328 120.816 120.500 -0.020 0.000 2.471 323 R HA 0.486 4.825 4.340 -0.001 0.000 0.292 323 R C 1.389 177.761 176.300 0.120 0.000 1.192 323 R CA 0.326 56.455 56.100 0.049 0.000 1.257 323 R CB 0.428 30.694 30.300 -0.057 0.000 1.130 323 R HN 0.325 nan 8.270 nan 0.000 0.558 324 A N 2.050 125.078 122.820 0.346 0.000 1.978 324 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 324 A C 1.699 179.441 177.584 0.264 0.000 1.170 324 A CA 1.196 53.437 52.037 0.339 0.000 0.636 324 A CB -0.419 18.953 19.000 0.620 0.000 0.810 324 A HN 0.774 nan 8.150 nan 0.000 0.448 325 Y N 0.470 120.782 120.300 0.020 0.000 2.165 325 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 325 Y C 2.570 178.353 175.900 -0.195 0.000 1.155 325 Y CA 2.302 60.224 58.100 -0.297 0.000 1.164 325 Y CB -0.179 37.915 38.460 -0.610 0.000 0.978 325 Y HN 0.296 nan 8.280 nan 0.000 0.513 326 R N -0.554 119.901 120.500 -0.075 0.000 2.062 326 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 326 R C 2.564 178.716 176.300 -0.247 0.000 1.128 326 R CA 1.005 56.930 56.100 -0.291 0.000 0.960 326 R CB -0.695 29.212 30.300 -0.655 0.000 0.855 326 R HN 0.383 nan 8.270 nan 0.000 0.432 327 A N 1.431 124.074 122.820 -0.294 0.000 1.892 327 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 327 A C 2.158 179.527 177.584 -0.359 0.000 1.188 327 A CA 1.390 53.132 52.037 -0.491 0.000 0.631 327 A CB -0.573 17.746 19.000 -1.136 0.000 0.822 327 A HN 0.183 nan 8.150 nan 0.000 0.447 328 L N -0.442 120.634 121.223 -0.245 0.000 2.179 328 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 328 L C 2.920 179.705 176.870 -0.142 0.000 1.096 328 L CA 1.546 56.290 54.840 -0.160 0.000 0.779 328 L CB -0.936 41.084 42.059 -0.065 0.000 0.922 328 L HN 0.635 nan 8.230 nan 0.000 0.443 329 T N -3.362 111.084 114.554 -0.181 0.000 2.821 329 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 329 T C 1.688 176.338 174.700 -0.085 0.000 1.046 329 T CA 0.732 62.736 62.100 -0.159 0.000 1.139 329 T CB -0.183 68.560 68.868 -0.209 0.000 0.871 329 T HN 0.177 nan 8.240 nan 0.000 0.454 330 E N 1.235 121.391 120.200 -0.075 0.000 2.110 330 E HA -0.075 4.274 4.350 -0.001 0.000 0.193 330 E C 2.427 179.013 176.600 -0.023 0.000 0.988 330 E CA 1.454 57.835 56.400 -0.031 0.000 0.804 330 E CB -0.816 28.869 29.700 -0.026 0.000 0.745 330 E HN 0.593 nan 8.360 nan 0.000 0.458 331 T N 1.565 116.084 114.554 -0.058 0.000 2.821 331 T HA -0.035 4.315 4.350 -0.001 0.000 0.267 331 T C 2.113 176.837 174.700 0.040 0.000 1.046 331 T CA 0.656 62.760 62.100 0.005 0.000 1.139 331 T CB -0.122 68.718 68.868 -0.048 0.000 0.871 331 T HN 0.110 nan 8.240 nan 0.000 0.454 332 I N 0.771 121.325 120.570 -0.027 0.000 2.226 332 I HA -0.183 3.986 4.170 -0.001 0.000 0.245 332 I C 2.509 178.603 176.117 -0.038 0.000 1.100 332 I CA 1.172 62.443 61.300 -0.048 0.000 1.374 332 I CB -0.317 37.642 38.000 -0.067 0.000 1.057 332 I HN 0.244 nan 8.210 nan 0.000 0.413 333 M N 0.760 120.355 119.600 -0.008 0.000 2.159 333 M HA -0.241 4.238 4.480 -0.001 0.000 0.263 333 M C 2.037 178.353 176.300 0.027 0.000 1.063 333 M CA 1.816 57.116 55.300 -0.000 0.000 1.110 333 M CB -0.761 31.847 32.600 0.013 0.000 1.374 333 M HN 0.202 nan 8.290 nan 0.000 0.411 334 F N 0.844 120.735 119.950 -0.099 0.000 2.095 334 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 334 F C 1.902 177.603 175.800 -0.166 0.000 1.104 334 F CA 2.490 60.423 58.000 -0.112 0.000 1.232 334 F CB -1.067 37.864 39.000 -0.116 0.000 0.987 334 F HN 0.368 nan 8.300 nan 0.000 0.475 335 D N -0.157 120.067 120.400 -0.294 0.000 2.144 335 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 335 D C 1.748 177.841 176.300 -0.346 0.000 0.984 335 D CA 1.616 55.357 54.000 -0.432 0.000 0.834 335 D CB -0.256 40.385 40.800 -0.266 0.000 0.955 335 D HN 0.279 nan 8.370 nan 0.000 0.465 336 D N -0.336 119.937 120.400 -0.212 0.000 2.144 336 D HA -0.096 4.543 4.640 -0.001 0.000 0.199 336 D C 1.968 178.167 176.300 -0.168 0.000 0.984 336 D CA 1.211 55.116 54.000 -0.158 0.000 0.834 336 D CB -0.417 40.326 40.800 -0.095 0.000 0.955 336 D HN 0.311 nan 8.370 nan 0.000 0.465 337 A N 0.707 123.418 122.820 -0.181 0.000 1.898 337 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 337 A C 2.363 179.803 177.584 -0.240 0.000 1.181 337 A CA 0.747 52.705 52.037 -0.131 0.000 0.620 337 A CB -0.667 18.309 19.000 -0.040 0.000 0.819 337 A HN 0.173 nan 8.150 nan 0.000 0.442 338 I N -0.522 119.692 120.570 -0.592 0.000 2.163 338 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 338 I C 2.587 178.446 176.117 -0.430 0.000 1.085 338 I CA 1.995 62.729 61.300 -0.944 0.000 1.347 338 I CB -0.374 36.933 38.000 -1.155 0.000 1.044 338 I HN 0.546 nan 8.210 nan 0.000 0.408 339 E N 0.923 120.943 120.200 -0.300 0.000 2.058 339 E HA -0.315 4.034 4.350 -0.001 0.000 0.194 339 E C 2.311 178.851 176.600 -0.100 0.000 0.997 339 E CA 1.395 57.698 56.400 -0.162 0.000 0.801 339 E CB 0.013 29.627 29.700 -0.143 0.000 0.746 339 E HN 0.142 nan 8.360 nan 0.000 0.450 340 R N 0.611 121.057 120.500 -0.090 0.000 2.081 340 R HA -0.056 4.283 4.340 -0.001 0.000 0.235 340 R C 2.030 178.333 176.300 0.005 0.000 1.131 340 R CA 1.789 57.866 56.100 -0.038 0.000 0.960 340 R CB -0.940 29.341 30.300 -0.032 0.000 0.856 340 R HN 0.243 nan 8.270 nan 0.000 0.436 341 A N -0.476 122.372 122.820 0.046 0.000 1.933 341 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 341 A C 2.350 180.004 177.584 0.118 0.000 1.175 341 A CA 1.674 53.800 52.037 0.148 0.000 0.628 341 A CB -1.319 17.916 19.000 0.393 0.000 0.814 341 A HN 0.522 nan 8.150 nan 0.000 0.444 342 G N -0.940 107.890 108.800 0.050 0.000 2.432 342 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.219 342 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.219 342 G C 1.545 176.446 174.900 0.001 0.000 1.135 342 G CA 0.936 46.042 45.100 0.010 0.000 0.767 342 G HN 0.665 nan 8.290 nan 0.000 0.550 343 Q N -0.642 119.157 119.800 -0.001 0.000 2.311 343 Q HA 0.212 4.551 4.340 -0.001 0.000 0.203 343 Q C 2.083 178.091 176.000 0.013 0.000 0.954 343 Q CA 0.416 56.216 55.803 -0.004 0.000 0.885 343 Q CB 0.031 28.762 28.738 -0.013 0.000 0.963 343 Q HN 0.438 nan 8.270 nan 0.000 0.471 344 L N 0.166 121.408 121.223 0.033 0.000 2.640 344 L HA 0.170 4.509 4.340 -0.001 0.000 0.230 344 L C 0.563 177.478 176.870 0.075 0.000 1.123 344 L CA 0.022 54.888 54.840 0.043 0.000 0.900 344 L CB 0.455 42.535 42.059 0.036 0.000 1.146 344 L HN 0.138 nan 8.230 nan 0.000 0.484 345 T N -4.827 109.777 114.554 0.083 0.000 2.883 345 T HA 0.436 4.785 4.350 -0.001 0.000 0.296 345 T C -0.501 174.229 174.700 0.050 0.000 1.117 345 T CA -0.656 61.506 62.100 0.103 0.000 1.006 345 T CB 2.387 71.356 68.868 0.167 0.000 1.191 345 T HN -0.152 nan 8.240 nan 0.000 0.508 346 S N -0.135 115.587 115.700 0.036 0.000 2.451 346 S HA 0.267 4.736 4.470 -0.001 0.000 0.301 346 S C 1.121 175.716 174.600 -0.009 0.000 1.116 346 S CA -0.533 57.671 58.200 0.007 0.000 1.093 346 S CB 0.843 64.047 63.200 0.006 0.000 1.017 346 S HN 0.898 nan 8.310 nan 0.000 0.482 347 E N 2.991 123.175 120.200 -0.027 0.000 2.472 347 E HA -0.127 4.222 4.350 -0.001 0.000 0.200 347 E C 0.806 177.398 176.600 -0.013 0.000 1.046 347 E CA 0.923 57.303 56.400 -0.034 0.000 0.871 347 E CB -0.097 29.563 29.700 -0.067 0.000 0.806 347 E HN 0.806 nan 8.360 nan 0.000 0.533 348 E N 1.298 121.492 120.200 -0.011 0.000 2.150 348 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 348 E C 0.928 177.523 176.600 -0.009 0.000 0.985 348 E CA 1.388 57.786 56.400 -0.004 0.000 0.814 348 E CB 0.085 29.782 29.700 -0.004 0.000 0.752 348 E HN 0.529 nan 8.360 nan 0.000 0.466 349 D N -1.259 119.129 120.400 -0.020 0.000 2.525 349 D HA 0.013 4.652 4.640 -0.001 0.000 0.231 349 D C -0.263 175.995 176.300 -0.071 0.000 1.216 349 D CA -0.018 53.959 54.000 -0.038 0.000 0.813 349 D CB 0.220 40.998 40.800 -0.036 0.000 1.108 349 D HN -0.222 nan 8.370 nan 0.000 0.524 350 T N 1.543 116.061 114.554 -0.060 0.000 2.791 350 T HA 0.431 4.781 4.350 -0.001 0.000 0.288 350 T C -0.788 173.888 174.700 -0.040 0.000 0.999 350 T CA -0.620 61.427 62.100 -0.088 0.000 0.952 350 T CB 1.675 70.508 68.868 -0.059 0.000 0.938 350 T HN 0.075 nan 8.240 nan 0.000 0.444 351 L N 3.860 125.058 121.223 -0.042 0.000 2.265 351 L HA 0.595 4.934 4.340 -0.001 0.000 0.288 351 L C -0.297 176.602 176.870 0.047 0.000 1.058 351 L CA 0.281 55.133 54.840 0.021 0.000 0.809 351 L CB 0.692 42.768 42.059 0.028 0.000 1.179 351 L HN 0.505 nan 8.230 nan 0.000 0.429 352 S N 6.336 122.123 115.700 0.145 0.000 2.478 352 S HA 0.674 5.143 4.470 -0.001 0.000 0.312 352 S C -0.646 174.228 174.600 0.457 0.000 1.094 352 S CA -0.606 57.776 58.200 0.304 0.000 1.081 352 S CB 1.057 64.534 63.200 0.461 0.000 1.007 352 S HN 0.510 nan 8.310 nan 0.000 0.475 353 L N 3.218 124.670 121.223 0.383 0.000 2.346 353 L HA 0.662 5.001 4.340 -0.001 0.000 0.276 353 L C -0.832 176.274 176.870 0.393 0.000 1.006 353 L CA -0.943 54.126 54.840 0.383 0.000 0.817 353 L CB 1.721 43.932 42.059 0.253 0.000 1.272 353 L HN 0.317 nan 8.230 nan 0.000 0.421 354 V N 1.903 121.989 119.914 0.287 0.000 2.417 354 V HA 0.697 4.817 4.120 -0.001 0.000 0.291 354 V C 0.059 176.321 176.094 0.280 0.000 1.024 354 V CA -0.196 62.226 62.300 0.203 0.000 0.861 354 V CB 1.882 33.555 31.823 -0.250 0.000 0.985 354 V HN 0.930 nan 8.190 nan 0.000 0.436 355 T N 2.755 117.435 114.554 0.210 0.000 2.665 355 T HA 0.811 5.160 4.350 -0.001 0.000 0.303 355 T C -1.419 173.278 174.700 -0.005 0.000 1.334 355 T CA 0.249 62.413 62.100 0.107 0.000 1.011 355 T CB 1.902 70.783 68.868 0.022 0.000 1.573 355 T HN 1.043 nan 8.240 nan 0.000 0.492 356 A N 0.743 123.511 122.820 -0.086 0.000 2.380 356 A HA 0.648 4.967 4.320 -0.001 0.000 0.315 356 A C 0.716 178.152 177.584 -0.247 0.000 1.101 356 A CA -0.152 51.773 52.037 -0.186 0.000 0.771 356 A CB 1.217 20.143 19.000 -0.123 0.000 1.287 356 A HN 0.891 nan 8.150 nan 0.000 0.436 357 D N 0.169 120.383 120.400 -0.310 0.000 2.183 357 D HA 0.060 4.699 4.640 -0.001 0.000 0.203 357 D C 0.513 176.798 176.300 -0.025 0.000 0.969 357 D CA 2.089 56.023 54.000 -0.110 0.000 0.842 357 D CB -0.317 40.554 40.800 0.120 0.000 0.957 357 D HN 0.853 nan 8.370 nan 0.000 0.484 358 H N -4.035 115.012 119.070 -0.039 0.000 2.876 358 H HA 0.562 5.117 4.556 -0.001 0.000 0.284 358 H C -1.014 174.278 175.328 -0.060 0.000 1.445 358 H CA -0.672 55.349 56.048 -0.045 0.000 1.141 358 H CB 0.501 30.206 29.762 -0.095 0.000 1.816 358 H HN -0.066 nan 8.280 nan 0.000 0.511 359 S N -1.321 114.478 115.700 0.165 0.000 2.667 359 S HA 0.540 5.009 4.470 -0.001 0.000 0.292 359 S C -0.984 173.670 174.600 0.090 0.000 1.108 359 S CA -0.453 57.837 58.200 0.150 0.000 0.992 359 S CB 0.700 63.983 63.200 0.138 0.000 1.269 359 S HN 0.680 nan 8.310 nan 0.000 0.528 360 H N -0.624 118.535 119.070 0.149 0.000 2.985 360 H HA 0.322 4.877 4.556 -0.001 0.000 0.360 360 H C -0.489 174.921 175.328 0.137 0.000 1.221 360 H CA -0.283 55.841 56.048 0.127 0.000 1.121 360 H CB 1.608 31.327 29.762 -0.073 0.000 1.854 360 H HN 0.465 nan 8.280 nan 0.000 0.551 361 V N 0.048 120.148 119.914 0.310 0.000 3.273 361 V HA 0.176 4.295 4.120 -0.001 0.000 0.379 361 V C 0.083 176.328 176.094 0.252 0.000 1.256 361 V CA -0.058 62.390 62.300 0.247 0.000 1.455 361 V CB -1.785 30.174 31.823 0.225 0.000 1.247 361 V HN 0.325 nan 8.190 nan 0.000 0.469 362 F N 2.868 122.795 119.950 -0.038 0.000 2.411 362 F HA 0.714 5.240 4.527 -0.002 0.000 0.350 362 F C 0.501 176.194 175.800 -0.178 0.000 1.114 362 F CA -0.378 57.424 58.000 -0.330 0.000 1.135 362 F CB 1.274 39.974 39.000 -0.500 0.000 1.120 362 F HN 0.389 nan 8.300 nan 0.000 0.495 363 S N 6.067 121.334 115.700 -0.722 0.000 2.568 363 S HA 0.688 5.157 4.470 -0.001 0.000 0.293 363 S C -1.406 172.842 174.600 -0.586 0.000 1.089 363 S CA -0.710 57.177 58.200 -0.522 0.000 0.945 363 S CB 1.939 64.996 63.200 -0.238 0.000 1.077 363 S HN 0.634 nan 8.310 nan 0.000 0.485 364 F N 1.559 121.201 119.950 -0.513 0.000 2.513 364 F HA 0.795 5.321 4.527 -0.002 0.000 0.358 364 F C 0.063 175.709 175.800 -0.258 0.000 1.118 364 F CA -0.573 57.192 58.000 -0.391 0.000 1.037 364 F CB 0.900 39.704 39.000 -0.326 0.000 1.276 364 F HN 1.029 nan 8.300 nan 0.000 0.446 365 G N 2.199 110.808 108.800 -0.320 0.000 3.107 365 G HA2 0.607 4.566 3.960 -0.001 0.000 0.233 365 G HA3 0.607 4.566 3.960 -0.001 0.000 0.233 365 G C 0.049 174.712 174.900 -0.395 0.000 1.168 365 G CA -0.213 44.623 45.100 -0.441 0.000 0.801 365 G HN 1.400 nan 8.290 nan 0.000 0.605 366 G N -1.466 107.122 108.800 -0.354 0.000 2.749 366 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.242 366 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.242 366 G C -0.644 173.832 174.900 -0.707 0.000 1.364 366 G CA 0.411 45.301 45.100 -0.349 0.000 0.888 366 G HN 1.172 nan 8.290 nan 0.000 0.566 367 Y N 1.223 121.474 120.300 -0.080 0.000 2.495 367 Y HA 0.415 4.965 4.550 -0.001 0.000 0.362 367 Y C -1.548 174.306 175.900 -0.077 0.000 0.956 367 Y CA -1.093 56.953 58.100 -0.090 0.000 1.127 367 Y CB 0.913 39.340 38.460 -0.055 0.000 1.173 367 Y HN 0.463 nan 8.280 nan 0.000 0.639 368 P HA 0.088 nan 4.420 nan 0.000 0.271 368 P C -0.041 177.283 177.300 0.041 0.000 1.218 368 P CA -0.031 63.079 63.100 0.016 0.000 0.780 368 P CB 1.565 33.292 31.700 0.044 0.000 0.901 369 L N 1.576 122.820 121.223 0.035 0.000 2.436 369 L HA 0.270 4.609 4.340 -0.001 0.000 0.265 369 L C 1.316 178.210 176.870 0.041 0.000 1.168 369 L CA -0.783 54.077 54.840 0.033 0.000 0.815 369 L CB 0.013 42.085 42.059 0.021 0.000 1.109 369 L HN 0.382 nan 8.230 nan 0.000 0.462 370 R N 1.397 121.921 120.500 0.039 0.000 2.537 370 R HA 0.154 4.493 4.340 -0.001 0.000 0.281 370 R C 0.917 177.236 176.300 0.031 0.000 0.988 370 R CA 1.248 57.374 56.100 0.043 0.000 1.077 370 R CB -0.166 30.158 30.300 0.039 0.000 0.932 370 R HN 0.822 nan 8.270 nan 0.000 0.409 371 G N 2.209 111.028 108.800 0.031 0.000 2.199 371 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.254 371 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.254 371 G C -0.001 174.906 174.900 0.012 0.000 0.982 371 G CA 0.390 45.500 45.100 0.016 0.000 0.632 371 G HN 0.991 nan 8.290 nan 0.000 0.529 372 S N 0.008 115.720 115.700 0.018 0.000 2.585 372 S HA 0.622 5.091 4.470 -0.001 0.000 0.273 372 S C 0.594 175.191 174.600 -0.005 0.000 1.339 372 S CA 0.678 58.886 58.200 0.013 0.000 1.028 372 S CB 1.791 65.003 63.200 0.020 0.000 0.906 372 S HN 1.548 nan 8.310 nan 0.000 0.528 373 S N 0.961 116.659 115.700 -0.003 0.000 2.549 373 S HA 0.073 4.542 4.470 -0.001 0.000 0.286 373 S C 1.040 175.578 174.600 -0.103 0.000 1.314 373 S CA -0.672 57.512 58.200 -0.027 0.000 1.062 373 S CB -0.318 62.916 63.200 0.056 0.000 0.865 373 S HN 0.706 nan 8.310 nan 0.000 0.498 374 I N 4.740 125.129 120.570 -0.301 0.000 2.567 374 I HA -0.012 4.157 4.170 -0.001 0.000 0.257 374 I C 0.788 176.632 176.117 -0.455 0.000 1.184 374 I CA 1.448 62.450 61.300 -0.498 0.000 1.451 374 I CB -0.262 37.272 38.000 -0.777 0.000 1.089 374 I HN 0.740 nan 8.210 nan 0.000 0.441 375 F N 0.150 120.123 119.950 0.039 0.000 2.732 375 F HA 0.371 4.897 4.527 -0.002 0.000 0.303 375 F C 1.589 177.414 175.800 0.042 0.000 1.110 375 F CA -0.092 57.961 58.000 0.087 0.000 1.355 375 F CB -1.275 37.810 39.000 0.143 0.000 1.081 375 F HN -0.042 nan 8.300 nan 0.000 0.565 376 G N 0.278 109.146 108.800 0.114 0.000 2.563 376 G HA2 0.492 4.451 3.960 -0.001 0.000 0.283 376 G HA3 0.492 4.451 3.960 -0.001 0.000 0.283 376 G C -0.361 174.543 174.900 0.006 0.000 1.309 376 G CA -0.676 44.454 45.100 0.051 0.000 1.022 376 G HN 0.032 nan 8.290 nan 0.000 0.501 377 L N 0.439 121.637 121.223 -0.042 0.000 2.350 377 L HA 0.489 4.828 4.340 -0.001 0.000 0.275 377 L C 1.056 177.817 176.870 -0.181 0.000 1.099 377 L CA -0.826 53.947 54.840 -0.112 0.000 0.808 377 L CB 1.296 43.296 42.059 -0.098 0.000 1.149 377 L HN 0.580 nan 8.230 nan 0.000 0.442 378 A N 4.150 126.738 122.820 -0.388 0.000 2.498 378 A HA 0.399 4.718 4.320 -0.001 0.000 0.239 378 A C -2.230 175.180 177.584 -0.291 0.000 1.068 378 A CA -0.951 50.817 52.037 -0.449 0.000 0.766 378 A CB -0.559 17.841 19.000 -0.999 0.000 1.003 378 A HN 0.456 nan 8.150 nan 0.000 0.497 379 P HA 0.390 nan 4.420 nan 0.000 0.268 379 P C 0.496 177.790 177.300 -0.009 0.000 1.205 379 P CA 1.738 64.811 63.100 -0.046 0.000 0.771 379 P CB 0.469 32.173 31.700 0.006 0.000 0.858 380 G N 1.555 110.366 108.800 0.018 0.000 2.728 380 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.686 380 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.686 380 G C -0.847 174.137 174.900 0.140 0.000 1.337 380 G CA -0.894 44.251 45.100 0.075 0.000 0.861 380 G HN 0.435 nan 8.290 nan 0.000 0.597 381 K N 0.703 121.187 120.400 0.139 0.000 2.126 381 K HA 0.724 5.044 4.320 -0.001 0.000 0.257 381 K C 1.113 177.843 176.600 0.217 0.000 1.007 381 K CA 0.226 56.617 56.287 0.173 0.000 0.928 381 K CB 1.261 33.820 32.500 0.099 0.000 1.013 381 K HN 1.204 nan 8.250 nan 0.000 0.473 382 A N 1.124 124.065 122.820 0.202 0.000 2.292 382 A HA 0.132 4.452 4.320 -0.001 0.000 0.265 382 A C 1.318 178.911 177.584 0.015 0.000 1.133 382 A CA 0.014 52.066 52.037 0.026 0.000 0.807 382 A CB 0.165 19.120 19.000 -0.075 0.000 1.102 382 A HN 0.659 nan 8.150 nan 0.000 0.502 383 R N -0.041 120.443 120.500 -0.027 0.000 2.193 383 R HA -0.117 4.222 4.340 -0.001 0.000 0.229 383 R C 0.643 176.943 176.300 0.000 0.000 1.110 383 R CA 2.003 58.097 56.100 -0.010 0.000 0.988 383 R CB -0.350 29.936 30.300 -0.024 0.000 0.871 383 R HN 0.846 nan 8.270 nan 0.000 0.458 384 D N -1.025 119.375 120.400 0.000 0.000 2.319 384 D HA -0.003 4.636 4.640 -0.001 0.000 0.230 384 D C -0.131 176.182 176.300 0.022 0.000 1.094 384 D CA -0.129 53.876 54.000 0.009 0.000 0.856 384 D CB -0.170 40.633 40.800 0.004 0.000 0.915 384 D HN 0.159 nan 8.370 nan 0.000 0.517 385 R N -1.310 119.208 120.500 0.031 0.000 3.953 385 R HA -0.197 4.143 4.340 -0.001 0.000 0.340 385 R C -0.339 175.990 176.300 0.049 0.000 1.195 385 R CA 0.973 57.097 56.100 0.040 0.000 0.929 385 R CB -1.916 28.401 30.300 0.028 0.000 1.402 385 R HN 0.338 nan 8.270 nan 0.000 0.540 386 K N 0.088 120.524 120.400 0.061 0.000 2.238 386 K HA 0.703 5.022 4.320 -0.001 0.000 0.239 386 K C 0.142 176.815 176.600 0.122 0.000 0.987 386 K CA -0.140 56.190 56.287 0.072 0.000 0.857 386 K CB 1.481 34.016 32.500 0.058 0.000 1.154 386 K HN 0.152 nan 8.250 nan 0.000 0.439 387 A N 0.986 123.873 122.820 0.111 0.000 2.346 387 A HA 0.425 4.744 4.320 -0.001 0.000 0.252 387 A C -0.934 176.791 177.584 0.235 0.000 1.089 387 A CA 0.129 52.245 52.037 0.132 0.000 0.797 387 A CB -0.067 18.962 19.000 0.048 0.000 1.047 387 A HN 0.699 nan 8.150 nan 0.000 0.494 388 Y N -1.776 118.547 120.300 0.038 0.000 2.625 388 Y HA 0.697 5.247 4.550 -0.001 0.000 0.338 388 Y C -0.052 175.885 175.900 0.062 0.000 1.123 388 Y CA -0.616 57.517 58.100 0.055 0.000 1.046 388 Y CB 0.554 39.041 38.460 0.045 0.000 1.299 388 Y HN 0.759 nan 8.280 nan 0.000 0.464 389 T N -1.041 113.594 114.554 0.136 0.000 2.934 389 T HA 0.390 4.739 4.350 -0.001 0.000 0.283 389 T C 1.084 175.802 174.700 0.031 0.000 1.005 389 T CA -0.176 61.958 62.100 0.058 0.000 1.041 389 T CB 1.437 70.434 68.868 0.216 0.000 1.042 389 T HN 1.313 nan 8.240 nan 0.000 0.505 390 V N 0.043 119.960 119.914 0.004 0.000 2.548 390 V HA 0.214 4.333 4.120 -0.001 0.000 0.249 390 V C 0.831 176.988 176.094 0.104 0.000 1.055 390 V CA 0.716 63.041 62.300 0.042 0.000 1.065 390 V CB -1.055 30.840 31.823 0.120 0.000 0.681 390 V HN 0.721 nan 8.190 nan 0.000 0.462 391 L N 1.587 122.874 121.223 0.106 0.000 2.276 391 L HA 0.620 4.959 4.340 -0.001 0.000 0.286 391 L C -0.457 176.440 176.870 0.044 0.000 1.061 391 L CA -0.086 54.763 54.840 0.015 0.000 0.807 391 L CB 1.310 43.469 42.059 0.167 0.000 1.177 391 L HN 0.204 nan 8.230 nan 0.000 0.429 392 L N 2.622 123.766 121.223 -0.132 0.000 2.409 392 L HA 0.546 4.885 4.340 -0.001 0.000 0.255 392 L C -1.395 175.350 176.870 -0.208 0.000 1.027 392 L CA -0.788 54.040 54.840 -0.020 0.000 0.834 392 L CB 2.553 44.644 42.059 0.053 0.000 1.426 392 L HN 0.295 nan 8.230 nan 0.000 0.411 393 Y N -1.106 119.288 120.300 0.156 0.000 2.524 393 Y HA 0.419 4.968 4.550 -0.001 0.000 0.344 393 Y C 0.998 176.971 175.900 0.122 0.000 1.012 393 Y CA -0.267 57.931 58.100 0.163 0.000 1.068 393 Y CB 2.057 40.633 38.460 0.193 0.000 1.249 393 Y HN 0.641 nan 8.280 nan 0.000 0.468 394 G N 1.200 110.159 108.800 0.265 0.000 2.402 394 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.216 394 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.216 394 G C -0.017 174.991 174.900 0.180 0.000 1.162 394 G CA 0.971 46.176 45.100 0.176 0.000 0.777 394 G HN 0.707 nan 8.290 nan 0.000 0.539 395 N N -2.285 116.540 118.700 0.207 0.000 2.647 395 N HA 0.631 5.370 4.740 -0.001 0.000 0.266 395 N C -0.258 175.339 175.510 0.144 0.000 1.373 395 N CA -0.013 53.125 53.050 0.147 0.000 0.807 395 N CB 1.381 39.924 38.487 0.093 0.000 1.513 395 N HN 0.772 nan 8.380 nan 0.000 0.505 396 G N -1.436 107.420 108.800 0.092 0.000 2.347 396 G HA2 0.079 4.039 3.960 -0.001 0.000 0.341 396 G HA3 0.079 4.039 3.960 -0.001 0.000 0.341 396 G C -2.711 172.222 174.900 0.054 0.000 1.287 396 G CA -0.455 44.673 45.100 0.046 0.000 0.984 396 G HN 0.555 nan 8.290 nan 0.000 0.526 397 P HA 0.146 nan 4.420 nan 0.000 0.249 397 P C 1.363 178.681 177.300 0.030 0.000 1.241 397 P CA 1.264 64.382 63.100 0.031 0.000 0.781 397 P CB 0.153 31.857 31.700 0.007 0.000 1.088 398 G N -1.187 107.631 108.800 0.030 0.000 2.985 398 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.209 398 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.209 398 G C 0.039 174.988 174.900 0.082 0.000 1.165 398 G CA -0.142 44.964 45.100 0.011 0.000 0.776 398 G HN 0.233 nan 8.290 nan 0.000 0.541 399 Y N 1.437 121.752 120.300 0.026 0.000 2.544 399 Y HA 0.400 4.949 4.550 -0.001 0.000 0.330 399 Y C -0.471 175.447 175.900 0.030 0.000 1.136 399 Y CA -0.144 57.979 58.100 0.039 0.000 1.417 399 Y CB 0.709 39.193 38.460 0.040 0.000 1.229 399 Y HN -0.103 nan 8.280 nan 0.000 0.532 400 V N 7.802 127.499 119.914 -0.361 0.000 2.888 400 V HA 0.402 4.522 4.120 -0.001 0.000 0.309 400 V C -0.845 175.055 176.094 -0.323 0.000 1.114 400 V CA -1.178 61.004 62.300 -0.196 0.000 0.940 400 V CB 2.146 33.926 31.823 -0.071 0.000 1.021 400 V HN 0.619 nan 8.190 nan 0.000 0.426 401 L N 4.183 125.327 121.223 -0.132 0.000 2.349 401 L HA 0.587 4.926 4.340 -0.001 0.000 0.278 401 L C -0.287 176.571 176.870 -0.020 0.000 0.996 401 L CA -0.552 54.241 54.840 -0.079 0.000 0.825 401 L CB 1.785 43.838 42.059 -0.009 0.000 1.243 401 L HN 0.501 nan 8.230 nan 0.000 0.412 402 K N 3.505 123.894 120.400 -0.018 0.000 2.265 402 K HA 0.233 4.552 4.320 -0.001 0.000 0.267 402 K C -0.775 175.828 176.600 0.005 0.000 0.994 402 K CA -0.719 55.569 56.287 0.002 0.000 0.860 402 K CB 1.354 33.858 32.500 0.006 0.000 1.099 402 K HN 0.542 nan 8.250 nan 0.000 0.448 403 D N 2.256 122.662 120.400 0.011 0.000 2.708 403 D HA -0.192 4.447 4.640 -0.001 0.000 0.236 403 D C 0.789 177.096 176.300 0.012 0.000 1.146 403 D CA 1.616 55.623 54.000 0.012 0.000 0.662 403 D CB -0.956 39.851 40.800 0.011 0.000 1.059 403 D HN 1.124 nan 8.370 nan 0.000 0.428 404 G N -1.528 107.281 108.800 0.015 0.000 2.162 404 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.260 404 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.260 404 G C 0.313 175.220 174.900 0.011 0.000 0.976 404 G CA 0.760 45.871 45.100 0.019 0.000 0.655 404 G HN 1.318 nan 8.290 nan 0.000 0.533 405 A N -0.924 121.895 122.820 -0.002 0.000 2.515 405 A HA 0.857 5.176 4.320 -0.001 0.000 0.296 405 A C 0.195 177.755 177.584 -0.040 0.000 1.094 405 A CA 0.059 52.088 52.037 -0.013 0.000 0.718 405 A CB 1.005 20.004 19.000 -0.002 0.000 1.307 405 A HN 0.810 nan 8.150 nan 0.000 0.408 406 R N 1.412 121.880 120.500 -0.054 0.000 2.484 406 R HA 0.236 4.575 4.340 -0.001 0.000 0.293 406 R C -2.271 174.013 176.300 -0.028 0.000 1.023 406 R CA -0.917 55.137 56.100 -0.077 0.000 1.037 406 R CB 0.254 30.516 30.300 -0.063 0.000 0.951 406 R HN 0.488 nan 8.270 nan 0.000 0.418 407 P HA 0.029 nan 4.420 nan 0.000 0.275 407 P C -0.840 176.486 177.300 0.044 0.000 1.228 407 P CA -0.289 62.821 63.100 0.017 0.000 0.786 407 P CB 0.746 32.462 31.700 0.027 0.000 0.927 408 D N 0.348 120.773 120.400 0.043 0.000 2.361 408 D HA 0.196 4.835 4.640 -0.001 0.000 0.239 408 D C -0.778 175.558 176.300 0.059 0.000 1.200 408 D CA 0.094 54.125 54.000 0.051 0.000 0.915 408 D CB 0.828 41.649 40.800 0.036 0.000 1.170 408 D HN 0.029 nan 8.370 nan 0.000 0.444 409 V N 0.939 120.883 119.914 0.050 0.000 2.888 409 V HA 0.541 4.660 4.120 -0.001 0.000 0.309 409 V C -0.387 175.691 176.094 -0.027 0.000 1.114 409 V CA -0.281 62.029 62.300 0.018 0.000 0.940 409 V CB 2.007 33.859 31.823 0.048 0.000 1.021 409 V HN 0.809 nan 8.190 nan 0.000 0.426 410 T N 1.800 116.313 114.554 -0.068 0.000 2.952 410 T HA 0.504 4.854 4.350 -0.001 0.000 0.286 410 T C 0.734 175.371 174.700 -0.105 0.000 1.024 410 T CA -0.490 61.570 62.100 -0.066 0.000 1.029 410 T CB 1.708 70.547 68.868 -0.049 0.000 1.094 410 T HN 0.655 nan 8.240 nan 0.000 0.515 411 E N 0.802 120.960 120.200 -0.071 0.000 2.110 411 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 411 E C 2.457 179.010 176.600 -0.078 0.000 0.988 411 E CA 1.713 58.075 56.400 -0.064 0.000 0.804 411 E CB -0.357 29.325 29.700 -0.029 0.000 0.745 411 E HN 0.839 nan 8.360 nan 0.000 0.458 412 S N 0.756 116.413 115.700 -0.072 0.000 2.383 412 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 412 S C 2.033 176.566 174.600 -0.113 0.000 1.026 412 S CA 1.311 59.469 58.200 -0.070 0.000 0.981 412 S CB -0.226 62.945 63.200 -0.049 0.000 0.818 412 S HN 0.271 nan 8.310 nan 0.000 0.472 413 E N 1.766 121.875 120.200 -0.153 0.000 2.047 413 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 413 E C 2.170 178.475 176.600 -0.491 0.000 0.987 413 E CA 1.488 57.751 56.400 -0.228 0.000 0.799 413 E CB -0.270 29.307 29.700 -0.206 0.000 0.752 413 E HN 0.747 nan 8.360 nan 0.000 0.449 414 S N -0.741 114.611 115.700 -0.580 0.000 2.447 414 S HA -0.022 4.447 4.470 -0.001 0.000 0.233 414 S C 1.908 176.379 174.600 -0.216 0.000 1.006 414 S CA 0.822 58.572 58.200 -0.749 0.000 0.957 414 S CB -0.001 62.977 63.200 -0.371 0.000 0.773 414 S HN 0.318 nan 8.310 nan 0.000 0.507 415 G N 0.827 109.556 108.800 -0.118 0.000 2.985 415 G HA2 0.203 4.162 3.960 -0.001 0.000 0.209 415 G HA3 0.203 4.162 3.960 -0.001 0.000 0.209 415 G C 0.330 175.115 174.900 -0.193 0.000 1.165 415 G CA 0.125 45.207 45.100 -0.029 0.000 0.776 415 G HN 0.554 nan 8.290 nan 0.000 0.541 416 S N 0.679 116.259 115.700 -0.200 0.000 2.564 416 S HA 0.297 4.766 4.470 -0.001 0.000 0.278 416 S C -1.063 173.258 174.600 -0.465 0.000 1.333 416 S CA -1.083 56.956 58.200 -0.268 0.000 1.048 416 S CB 1.582 64.710 63.200 -0.118 0.000 0.900 416 S HN -0.036 nan 8.310 nan 0.000 0.505 417 P HA 0.036 nan 4.420 nan 0.000 0.228 417 P C 0.262 177.360 177.300 -0.336 0.000 1.151 417 P CA 0.782 63.333 63.100 -0.915 0.000 0.770 417 P CB 0.133 31.346 31.700 -0.812 0.000 0.786 418 E N -2.813 117.280 120.200 -0.178 0.000 2.481 418 E HA 0.047 4.397 4.350 -0.001 0.000 0.198 418 E C 0.023 176.624 176.600 0.003 0.000 1.027 418 E CA -0.339 56.023 56.400 -0.063 0.000 0.900 418 E CB -0.578 29.104 29.700 -0.030 0.000 0.993 418 E HN 0.248 nan 8.360 nan 0.000 0.482 419 Y N 1.947 122.189 120.300 -0.096 0.000 2.526 419 Y HA 0.107 4.656 4.550 -0.001 0.000 0.330 419 Y C -0.092 175.831 175.900 0.038 0.000 1.156 419 Y CA -0.243 57.844 58.100 -0.022 0.000 1.419 419 Y CB 0.423 38.875 38.460 -0.013 0.000 1.250 419 Y HN -0.202 nan 8.280 nan 0.000 0.540 420 R N 5.351 125.447 120.500 -0.674 0.000 2.229 420 R HA 0.215 4.554 4.340 -0.001 0.000 0.332 420 R C -0.550 175.298 176.300 -0.752 0.000 0.989 420 R CA -0.940 54.871 56.100 -0.483 0.000 0.842 420 R CB 1.010 31.149 30.300 -0.269 0.000 1.119 420 R HN 0.673 nan 8.270 nan 0.000 0.456 421 Q N 1.850 121.542 119.800 -0.179 0.000 2.392 421 Q HA 0.016 4.355 4.340 -0.001 0.000 0.262 421 Q C -0.064 176.035 176.000 0.165 0.000 1.003 421 Q CA 0.426 56.302 55.803 0.121 0.000 0.888 421 Q CB 0.565 29.583 28.738 0.467 0.000 1.260 421 Q HN 0.351 nan 8.270 nan 0.000 0.435 422 Q N 0.476 120.388 119.800 0.188 0.000 2.421 422 Q HA 0.332 4.671 4.340 -0.001 0.000 0.255 422 Q C -0.347 175.799 176.000 0.243 0.000 1.013 422 Q CA 0.003 55.906 55.803 0.166 0.000 0.895 422 Q CB 0.797 29.619 28.738 0.139 0.000 1.271 422 Q HN 0.768 nan 8.270 nan 0.000 0.460 423 S N -0.724 115.124 115.700 0.247 0.000 2.704 423 S HA 0.669 5.138 4.470 -0.001 0.000 0.296 423 S C 0.056 174.853 174.600 0.328 0.000 1.138 423 S CA -0.348 58.023 58.200 0.284 0.000 0.875 423 S CB 1.482 64.848 63.200 0.276 0.000 1.151 423 S HN 0.619 nan 8.310 nan 0.000 0.500 424 A N 0.040 123.012 122.820 0.253 0.000 2.072 424 A HA 0.547 4.866 4.320 -0.001 0.000 0.216 424 A C 0.375 178.040 177.584 0.135 0.000 1.156 424 A CA 0.531 52.706 52.037 0.231 0.000 0.701 424 A CB -0.274 18.800 19.000 0.124 0.000 0.816 424 A HN 0.937 nan 8.150 nan 0.000 0.458 425 V N 1.694 121.625 119.914 0.028 0.000 2.612 425 V HA 0.305 4.424 4.120 -0.001 0.000 0.301 425 V C -2.891 173.092 176.094 -0.185 0.000 1.059 425 V CA -1.771 60.408 62.300 -0.202 0.000 0.886 425 V CB 2.379 34.154 31.823 -0.080 0.000 1.007 425 V HN 0.179 nan 8.190 nan 0.000 0.426 426 P HA 0.374 nan 4.420 nan 0.000 0.276 426 P C -1.129 176.133 177.300 -0.064 0.000 1.253 426 P CA 0.093 63.111 63.100 -0.138 0.000 0.766 426 P CB 1.042 32.633 31.700 -0.181 0.000 0.845 427 L N 2.736 123.958 121.223 -0.001 0.000 2.409 427 L HA 0.313 4.652 4.340 -0.001 0.000 0.262 427 L C 1.209 178.091 176.870 0.020 0.000 0.992 427 L CA -0.795 54.048 54.840 0.006 0.000 0.817 427 L CB 2.058 44.127 42.059 0.018 0.000 1.350 427 L HN 0.131 nan 8.230 nan 0.000 0.411 428 D N 0.557 120.965 120.400 0.014 0.000 2.149 428 D HA -0.100 4.539 4.640 -0.001 0.000 0.198 428 D C 0.090 176.404 176.300 0.024 0.000 0.990 428 D CA 1.613 55.623 54.000 0.016 0.000 0.839 428 D CB 0.432 41.236 40.800 0.008 0.000 0.948 428 D HN 0.450 nan 8.370 nan 0.000 0.460 429 E N 0.648 120.868 120.200 0.034 0.000 2.234 429 E HA 0.121 4.470 4.350 -0.001 0.000 0.266 429 E C -0.292 176.387 176.600 0.132 0.000 0.877 429 E CA -0.558 55.890 56.400 0.080 0.000 0.758 429 E CB 2.479 32.196 29.700 0.029 0.000 1.170 429 E HN 0.012 nan 8.360 nan 0.000 0.415 430 E N 1.909 122.205 120.200 0.160 0.000 2.436 430 E HA 0.022 4.371 4.350 -0.001 0.000 0.262 430 E C -0.751 176.046 176.600 0.328 0.000 1.063 430 E CA 0.561 57.063 56.400 0.170 0.000 0.944 430 E CB 0.978 30.683 29.700 0.009 0.000 0.950 430 E HN 0.284 nan 8.360 nan 0.000 0.444 431 T N 2.813 117.512 114.554 0.242 0.000 2.907 431 T HA 0.232 4.581 4.350 -0.001 0.000 0.284 431 T C -0.362 174.449 174.700 0.185 0.000 1.004 431 T CA -0.361 61.850 62.100 0.185 0.000 1.063 431 T CB 0.331 69.268 68.868 0.115 0.000 0.992 431 T HN 0.393 nan 8.240 nan 0.000 0.483 432 H N 0.309 119.362 119.070 -0.029 0.000 2.895 432 H HA 0.388 4.943 4.556 -0.001 0.000 0.371 432 H C 0.357 175.630 175.328 -0.091 0.000 1.219 432 H CA -0.544 55.325 56.048 -0.299 0.000 1.431 432 H CB 0.465 29.986 29.762 -0.402 0.000 1.414 432 H HN 0.643 nan 8.280 nan 0.000 0.617 433 A N 0.353 123.224 122.820 0.085 0.000 2.384 433 A HA 0.516 4.836 4.320 -0.001 0.000 0.312 433 A C 1.030 178.690 177.584 0.125 0.000 1.113 433 A CA -0.160 51.945 52.037 0.113 0.000 0.779 433 A CB 1.307 20.380 19.000 0.120 0.000 1.307 433 A HN 0.838 nan 8.150 nan 0.000 0.436 434 G N 0.123 108.993 108.800 0.117 0.000 3.088 434 G HA2 0.270 4.229 3.960 -0.001 0.000 0.217 434 G HA3 0.270 4.229 3.960 -0.001 0.000 0.217 434 G C 0.415 175.380 174.900 0.108 0.000 1.159 434 G CA 0.350 45.527 45.100 0.129 0.000 0.760 434 G HN 0.805 nan 8.290 nan 0.000 0.550 435 E N 1.545 121.798 120.200 0.089 0.000 2.392 435 E HA 0.075 4.424 4.350 -0.001 0.000 0.256 435 E C -1.050 175.594 176.600 0.073 0.000 1.145 435 E CA -0.463 55.978 56.400 0.067 0.000 0.929 435 E CB 0.717 30.449 29.700 0.053 0.000 0.998 435 E HN -0.040 nan 8.360 nan 0.000 0.442 436 D N 0.535 120.967 120.400 0.053 0.000 2.400 436 D HA 0.148 4.787 4.640 -0.001 0.000 0.238 436 D C 0.261 176.581 176.300 0.034 0.000 1.157 436 D CA 0.012 54.039 54.000 0.044 0.000 0.889 436 D CB 0.872 41.683 40.800 0.018 0.000 1.199 436 D HN 0.413 nan 8.370 nan 0.000 0.436 437 V N -2.062 117.865 119.914 0.022 0.000 3.019 437 V HA 0.850 4.969 4.120 -0.001 0.000 0.317 437 V C -0.063 176.003 176.094 -0.047 0.000 1.094 437 V CA -1.204 61.099 62.300 0.005 0.000 1.000 437 V CB 1.491 33.320 31.823 0.010 0.000 1.060 437 V HN 0.593 nan 8.190 nan 0.000 0.443 438 A N 1.697 124.463 122.820 -0.090 0.000 2.322 438 A HA 0.738 5.057 4.320 -0.001 0.000 0.269 438 A C -0.235 177.208 177.584 -0.236 0.000 1.094 438 A CA -0.439 51.436 52.037 -0.270 0.000 0.807 438 A CB 0.710 19.387 19.000 -0.539 0.000 1.047 438 A HN 1.409 nan 8.150 nan 0.000 0.487 439 V N 1.832 121.576 119.914 -0.283 0.000 2.487 439 V HA 0.495 4.614 4.120 -0.001 0.000 0.298 439 V C -1.066 174.900 176.094 -0.213 0.000 1.028 439 V CA -0.225 62.005 62.300 -0.116 0.000 0.860 439 V CB 0.837 32.679 31.823 0.031 0.000 0.991 439 V HN 0.670 nan 8.190 nan 0.000 0.427 440 F N 2.623 122.605 119.950 0.053 0.000 2.469 440 F HA 0.874 5.400 4.527 -0.002 0.000 0.332 440 F C 0.423 176.400 175.800 0.296 0.000 1.103 440 F CA -0.583 57.469 58.000 0.087 0.000 0.979 440 F CB 2.026 40.892 39.000 -0.223 0.000 1.137 440 F HN 0.601 nan 8.300 nan 0.000 0.463 441 A N 3.437 126.664 122.820 0.679 0.000 2.486 441 A HA 0.935 5.254 4.320 -0.001 0.000 0.300 441 A C -1.020 176.892 177.584 0.545 0.000 1.048 441 A CA -0.928 51.493 52.037 0.640 0.000 0.696 441 A CB 1.979 21.238 19.000 0.431 0.000 1.278 441 A HN 0.926 nan 8.150 nan 0.000 0.405 442 R N 0.941 121.609 120.500 0.280 0.000 2.707 442 R HA 0.842 5.181 4.340 -0.001 0.000 0.272 442 R C 0.147 176.485 176.300 0.064 0.000 1.011 442 R CA -0.023 56.100 56.100 0.039 0.000 0.893 442 R CB 1.379 31.404 30.300 -0.458 0.000 1.233 442 R HN 2.561 nan 8.270 nan 0.000 0.464 443 G N 0.973 109.823 108.800 0.083 0.000 2.483 443 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.521 443 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.521 443 G C -2.894 172.071 174.900 0.108 0.000 1.278 443 G CA -0.881 44.258 45.100 0.064 0.000 0.965 443 G HN 0.546 nan 8.290 nan 0.000 0.504 444 P HA 0.349 nan 4.420 nan 0.000 0.266 444 P C 0.083 177.443 177.300 0.098 0.000 1.215 444 P CA 0.771 63.920 63.100 0.081 0.000 0.763 444 P CB 0.823 32.539 31.700 0.027 0.000 0.806 445 Q N 1.425 121.324 119.800 0.166 0.000 2.385 445 Q HA -0.248 4.091 4.340 -0.001 0.000 0.215 445 Q C 1.234 177.192 176.000 -0.070 0.000 0.671 445 Q CA 1.454 57.306 55.803 0.081 0.000 1.335 445 Q CB -2.817 25.997 28.738 0.127 0.000 1.425 445 Q HN 0.619 nan 8.270 nan 0.000 0.781 446 A N 1.031 123.885 122.820 0.055 0.000 2.019 446 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 446 A C 1.744 179.132 177.584 -0.326 0.000 1.164 446 A CA 1.682 53.754 52.037 0.059 0.000 0.644 446 A CB -0.881 18.303 19.000 0.308 0.000 0.805 446 A HN 0.689 nan 8.150 nan 0.000 0.449 447 H N -0.329 118.320 119.070 -0.702 0.000 2.518 447 H HA 0.021 4.576 4.556 -0.001 0.000 0.289 447 H C 1.496 176.571 175.328 -0.423 0.000 1.051 447 H CA 1.238 56.578 56.048 -1.180 0.000 1.280 447 H CB -0.633 28.695 29.762 -0.724 0.000 1.380 447 H HN 0.476 nan 8.280 nan 0.000 0.566 448 L N 1.114 121.934 121.223 -0.673 0.000 2.395 448 L HA 0.029 4.368 4.340 -0.001 0.000 0.218 448 L C 0.637 177.627 176.870 0.200 0.000 1.130 448 L CA 0.001 54.700 54.840 -0.234 0.000 0.826 448 L CB 0.124 42.049 42.059 -0.223 0.000 0.941 448 L HN 0.013 nan 8.230 nan 0.000 0.451 449 V N 2.543 122.545 119.914 0.147 0.000 2.381 449 V HA 0.084 4.203 4.120 -0.001 0.000 0.257 449 V C -0.014 176.175 176.094 0.159 0.000 1.057 449 V CA -0.049 62.401 62.300 0.250 0.000 1.013 449 V CB -0.671 31.307 31.823 0.257 0.000 1.069 449 V HN 0.335 nan 8.190 nan 0.000 0.484 450 H N 3.186 122.205 119.070 -0.085 0.000 3.042 450 H HA 0.633 5.188 4.556 -0.001 0.000 0.346 450 H C 0.157 175.395 175.328 -0.150 0.000 1.294 450 H CA -0.051 55.951 56.048 -0.076 0.000 1.141 450 H CB 1.603 31.327 29.762 -0.063 0.000 1.872 450 H HN 0.865 nan 8.280 nan 0.000 0.541 451 G N 0.245 108.900 108.800 -0.241 0.000 2.552 451 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.265 451 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.265 451 G C -1.035 173.699 174.900 -0.276 0.000 1.234 451 G CA 0.119 45.056 45.100 -0.272 0.000 0.944 451 G HN 0.838 nan 8.290 nan 0.000 0.568 452 V N 2.157 121.914 119.914 -0.260 0.000 2.384 452 V HA 0.664 4.783 4.120 -0.001 0.000 0.287 452 V C -0.118 175.830 176.094 -0.244 0.000 1.020 452 V CA -0.489 61.697 62.300 -0.191 0.000 0.850 452 V CB 1.434 33.193 31.823 -0.106 0.000 0.987 452 V HN 0.735 nan 8.190 nan 0.000 0.436 453 Q N 2.221 121.886 119.800 -0.224 0.000 2.423 453 Q HA 0.496 4.835 4.340 -0.001 0.000 0.278 453 Q C -0.638 175.324 176.000 -0.063 0.000 1.097 453 Q CA -0.875 54.787 55.803 -0.235 0.000 0.809 453 Q CB 2.484 30.959 28.738 -0.438 0.000 1.391 453 Q HN 0.622 nan 8.270 nan 0.000 0.428 454 E N 1.410 121.606 120.200 -0.006 0.000 2.415 454 E HA -0.083 4.266 4.350 -0.001 0.000 0.262 454 E C 0.685 177.338 176.600 0.087 0.000 1.038 454 E CA 0.190 56.613 56.400 0.038 0.000 0.921 454 E CB 0.773 30.501 29.700 0.047 0.000 0.950 454 E HN 0.594 nan 8.360 nan 0.000 0.438 455 Q N 1.653 121.488 119.800 0.059 0.000 2.234 455 Q HA -0.177 4.163 4.340 -0.001 0.000 0.206 455 Q C 1.571 177.697 176.000 0.209 0.000 0.980 455 Q CA 2.011 57.894 55.803 0.133 0.000 0.869 455 Q CB 0.003 28.811 28.738 0.117 0.000 0.912 455 Q HN 0.720 nan 8.270 nan 0.000 0.436 456 T N -1.794 112.867 114.554 0.179 0.000 2.897 456 T HA -0.188 4.161 4.350 -0.001 0.000 0.271 456 T C 1.370 176.284 174.700 0.356 0.000 1.084 456 T CA 0.938 63.187 62.100 0.247 0.000 1.123 456 T CB -0.566 68.428 68.868 0.209 0.000 0.865 456 T HN 0.369 nan 8.240 nan 0.000 0.496 457 F N 1.814 121.854 119.950 0.151 0.000 2.202 457 F HA 0.040 4.566 4.527 -0.002 0.000 0.301 457 F C 1.860 177.774 175.800 0.189 0.000 1.082 457 F CA 0.573 58.656 58.000 0.138 0.000 1.313 457 F CB -0.403 38.622 39.000 0.042 0.000 1.024 457 F HN 0.118 nan 8.300 nan 0.000 0.495 458 I N -0.083 120.667 120.570 0.301 0.000 2.163 458 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 458 I C 2.686 178.907 176.117 0.172 0.000 1.085 458 I CA 1.359 62.801 61.300 0.238 0.000 1.347 458 I CB -0.912 37.262 38.000 0.291 0.000 1.044 458 I HN 0.203 nan 8.210 nan 0.000 0.408 459 A N -0.096 122.839 122.820 0.192 0.000 1.877 459 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 459 A C 2.254 179.861 177.584 0.039 0.000 1.186 459 A CA 1.513 53.622 52.037 0.119 0.000 0.620 459 A CB -0.974 18.052 19.000 0.043 0.000 0.822 459 A HN 0.437 nan 8.150 nan 0.000 0.443 460 H N -1.360 117.721 119.070 0.018 0.000 2.353 460 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 460 H C 2.315 177.555 175.328 -0.146 0.000 1.090 460 H CA 1.710 57.772 56.048 0.024 0.000 1.327 460 H CB -0.421 29.326 29.762 -0.025 0.000 1.383 460 H HN 0.324 nan 8.280 nan 0.000 0.508 461 V N 1.168 120.914 119.914 -0.280 0.000 2.515 461 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 461 V C 2.297 178.392 176.094 0.001 0.000 1.058 461 V CA 1.280 63.413 62.300 -0.278 0.000 1.064 461 V CB -0.346 31.215 31.823 -0.437 0.000 0.675 461 V HN 0.308 nan 8.190 nan 0.000 0.461 462 M N -0.420 119.211 119.600 0.052 0.000 2.099 462 M HA -0.081 4.398 4.480 -0.001 0.000 0.262 462 M C 2.374 178.751 176.300 0.129 0.000 1.067 462 M CA 2.071 57.438 55.300 0.112 0.000 1.124 462 M CB -0.605 32.105 32.600 0.182 0.000 1.353 462 M HN 0.439 nan 8.290 nan 0.000 0.410 463 A N 0.260 123.176 122.820 0.160 0.000 1.902 463 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 463 A C 2.015 179.740 177.584 0.234 0.000 1.181 463 A CA 1.536 53.696 52.037 0.205 0.000 0.623 463 A CB -1.044 18.107 19.000 0.252 0.000 0.818 463 A HN 0.532 nan 8.150 nan 0.000 0.443 464 F N 1.144 121.121 119.950 0.044 0.000 2.102 464 F HA -0.085 4.441 4.527 -0.002 0.000 0.298 464 F C 2.486 178.253 175.800 -0.055 0.000 1.105 464 F CA 1.382 59.294 58.000 -0.147 0.000 1.239 464 F CB -0.587 38.094 39.000 -0.533 0.000 0.991 464 F HN 0.237 nan 8.300 nan 0.000 0.474 465 A N 0.250 122.976 122.820 -0.157 0.000 1.978 465 A HA -0.018 4.301 4.320 -0.001 0.000 0.220 465 A C 2.160 179.609 177.584 -0.226 0.000 1.170 465 A CA 1.683 53.588 52.037 -0.220 0.000 0.636 465 A CB -1.469 17.520 19.000 -0.018 0.000 0.810 465 A HN 0.546 nan 8.150 nan 0.000 0.448 466 A N -2.403 120.342 122.820 -0.125 0.000 2.345 466 A HA 0.378 4.697 4.320 -0.001 0.000 0.225 466 A C 1.016 178.550 177.584 -0.085 0.000 1.243 466 A CA 0.535 52.523 52.037 -0.082 0.000 0.875 466 A CB -1.158 17.836 19.000 -0.010 0.000 0.929 466 A HN 1.024 nan 8.150 nan 0.000 0.502 467 c N -0.792 117.720 118.600 -0.146 0.000 4.350 467 c HA -0.145 4.424 4.570 -0.001 0.000 0.302 467 c C 0.706 174.800 174.090 0.007 0.000 1.390 467 c CA 0.222 56.497 56.329 -0.089 0.000 2.016 467 c CB -3.241 39.206 42.510 -0.106 0.000 1.271 467 c HN 0.583 nan 8.230 nan 0.000 0.760 468 L N -0.219 121.035 121.223 0.051 0.000 2.416 468 L HA 0.800 5.139 4.340 -0.001 0.000 0.263 468 L C 1.077 177.978 176.870 0.052 0.000 1.065 468 L CA 0.792 55.661 54.840 0.048 0.000 0.798 468 L CB 0.360 42.449 42.059 0.049 0.000 1.267 468 L HN 0.659 nan 8.230 nan 0.000 0.467 469 E N 0.115 120.308 120.200 -0.012 0.000 3.064 469 E HA -0.211 4.138 4.350 -0.001 0.000 0.247 469 E C -2.132 174.367 176.600 -0.169 0.000 1.372 469 E CA 0.395 56.747 56.400 -0.080 0.000 1.837 469 E CB -3.003 26.660 29.700 -0.061 0.000 2.036 469 E HN 0.650 nan 8.360 nan 0.000 0.546 470 P HA 0.203 nan 4.420 nan 0.000 0.253 470 P C -0.076 176.946 177.300 -0.463 0.000 1.281 470 P CA 1.220 64.046 63.100 -0.458 0.000 0.792 470 P CB -0.526 30.837 31.700 -0.562 0.000 1.193 471 Y N -1.065 119.282 120.300 0.079 0.000 2.669 471 Y HA 0.285 4.834 4.550 -0.001 0.000 0.302 471 Y C 1.090 177.014 175.900 0.040 0.000 1.000 471 Y CA -0.709 57.458 58.100 0.111 0.000 1.222 471 Y CB 0.456 39.046 38.460 0.217 0.000 1.209 471 Y HN -0.182 nan 8.280 nan 0.000 0.571 472 T N 0.294 114.912 114.554 0.107 0.000 2.922 472 T HA 0.533 4.882 4.350 -0.001 0.000 0.285 472 T C 0.808 175.561 174.700 0.088 0.000 1.005 472 T CA 0.556 62.699 62.100 0.072 0.000 1.061 472 T CB 0.883 69.769 68.868 0.029 0.000 1.007 472 T HN 0.615 nan 8.240 nan 0.000 0.502 473 A N 1.357 124.222 122.820 0.076 0.000 3.300 473 A HA -0.147 4.172 4.320 -0.001 0.000 0.234 473 A C 0.960 178.635 177.584 0.151 0.000 1.310 473 A CA 0.478 52.574 52.037 0.098 0.000 1.123 473 A CB -3.002 16.058 19.000 0.101 0.000 1.143 473 A HN 1.731 nan 8.150 nan 0.000 0.853 474 c N -0.430 118.243 118.600 0.121 0.000 2.662 474 c HA 0.596 5.165 4.570 -0.001 0.000 0.420 474 c C 0.781 174.910 174.090 0.066 0.000 1.314 474 c CA 0.437 56.818 56.329 0.087 0.000 1.963 474 c CB 0.375 42.718 42.510 -0.279 0.000 2.686 474 c HN 0.649 nan 8.230 nan 0.000 0.609 475 D N 1.778 122.257 120.400 0.131 0.000 3.072 475 D HA 0.349 4.988 4.640 -0.001 0.000 0.250 475 D C -0.201 176.130 176.300 0.051 0.000 1.304 475 D CA -0.112 53.941 54.000 0.087 0.000 0.861 475 D CB -0.377 40.487 40.800 0.108 0.000 1.062 475 D HN 0.477 nan 8.370 nan 0.000 0.481 476 L N 0.812 122.030 121.223 -0.009 0.000 2.331 476 L HA 0.676 5.015 4.340 -0.001 0.000 0.275 476 L C 0.591 177.446 176.870 -0.024 0.000 1.022 476 L CA -1.260 53.561 54.840 -0.030 0.000 0.812 476 L CB 1.197 43.180 42.059 -0.126 0.000 1.257 476 L HN 0.055 nan 8.230 nan 0.000 0.435 477 A N 4.026 126.839 122.820 -0.011 0.000 2.313 477 A HA 0.638 4.957 4.320 -0.001 0.000 0.261 477 A C -2.270 175.301 177.584 -0.022 0.000 1.090 477 A CA -1.034 50.997 52.037 -0.010 0.000 0.807 477 A CB -0.635 18.364 19.000 -0.001 0.000 1.055 477 A HN 0.583 nan 8.150 nan 0.000 0.492 478 P HA 0.174 nan 4.420 nan 0.000 0.268 478 P C -2.444 174.843 177.300 -0.022 0.000 1.208 478 P CA -0.614 62.473 63.100 -0.021 0.000 0.777 478 P CB -0.464 31.229 31.700 -0.012 0.000 0.875 479 P HA -0.005 nan 4.420 nan 0.000 0.265 479 P C -0.312 176.979 177.300 -0.016 0.000 1.187 479 P CA 0.543 63.627 63.100 -0.027 0.000 0.766 479 P CB 0.143 31.822 31.700 -0.035 0.000 0.820 480 A N 3.527 126.340 122.820 -0.012 0.000 2.425 480 A HA 0.496 4.815 4.320 -0.001 0.000 0.242 480 A C 1.104 178.685 177.584 -0.006 0.000 1.077 480 A CA 0.370 52.403 52.037 -0.006 0.000 0.781 480 A CB -0.376 18.622 19.000 -0.003 0.000 1.020 480 A HN 0.603 nan 8.150 nan 0.000 0.494 481 G N 0.000 108.799 108.800 -0.002 0.000 5.446 481 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 481 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 481 G CA 0.000 45.100 45.100 0.000 0.000 0.502 481 G HN 0.000 nan 8.290 nan 0.000 0.925