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 1h86_1_B DATA FIRST_RESID 5 DATA SEQUENCE PRVIVVGAGM SGISAAKRLS EAGITDLLIL EATDHIGGRM HKTNFAGINV DATA SEQUENCE ELGANWVEGV NGGKMNPIWP IVNSTLKLRN FRSDFDYLAQ NVYKEDGGVY DATA SEQUENCE DEDYVQKRIE LADSVEEMGE KLSATLHASG RDDMSILAMQ RLNEHQPNGP DATA SEQUENCE ATPVDMVVDY YKFDYEFAEP PRVTSLQNTV PLATFSDFGD DVYFVADQRG DATA SEQUENCE YEAVVYYLAG QYLKTDDKSG KIVDPRLQLN KVVREIKYSP GGVTVKTEDN DATA SEQUENCE SVYSADYVMV SASLGVLQSD LIQFKPKLPT WKVRAIYQFD MAVYTKIFLK DATA SEQUENCE FPRKFWPEGK GREFFLYASS RRGYYGVWQE FEKQYPDANV LLVTVTDEES DATA SEQUENCE RRIEQQSDEQ TKAEIMQVLR KMFPGKDVPD ATDILVPRWW SDRFYKGTFS DATA SEQUENCE NWPVGVNRYE YDQLRAPVGR VYFTGEHTSE HYNGYVHGAY LSGIDSAEIL DATA SEQUENCE INcAQKKMcK YH 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.345 177.300 0.076 0.000 1.155 5 P CA 0.000 63.155 63.100 0.091 0.000 0.800 5 P CB 0.000 31.818 31.700 0.196 0.000 0.726 6 R N 1.020 121.552 120.500 0.054 0.000 2.407 6 R HA 0.718 5.058 4.340 0.000 0.000 0.303 6 R C -1.168 175.179 176.300 0.079 0.000 0.981 6 R CA -0.576 55.549 56.100 0.041 0.000 0.905 6 R CB 1.222 31.530 30.300 0.014 0.000 1.099 6 R HN 0.251 nan 8.270 nan 0.000 0.459 7 V N 6.159 126.107 119.914 0.057 0.000 2.638 7 V HA 0.399 4.519 4.120 0.000 0.000 0.306 7 V C -0.234 175.865 176.094 0.009 0.000 1.052 7 V CA -0.740 61.600 62.300 0.068 0.000 0.885 7 V CB 1.911 33.757 31.823 0.038 0.000 0.999 7 V HN 0.722 nan 8.190 nan 0.000 0.424 8 I N 4.459 125.034 120.570 0.009 0.000 2.353 8 I HA 0.443 4.613 4.170 0.000 0.000 0.293 8 I C -0.487 175.603 176.117 -0.045 0.000 0.992 8 I CA -0.600 60.677 61.300 -0.038 0.000 1.268 8 I CB 1.846 39.822 38.000 -0.041 0.000 1.387 8 I HN 0.292 nan 8.210 nan 0.000 0.478 9 V N 7.408 127.282 119.914 -0.066 0.000 2.384 9 V HA 0.266 4.386 4.120 0.000 0.000 0.287 9 V C -0.000 176.048 176.094 -0.077 0.000 1.020 9 V CA -0.744 61.517 62.300 -0.064 0.000 0.850 9 V CB 1.671 33.461 31.823 -0.055 0.000 0.987 9 V HN 0.354 nan 8.190 nan 0.000 0.436 10 V N 4.769 124.641 119.914 -0.070 0.000 2.368 10 V HA 0.783 4.903 4.120 0.000 0.000 0.266 10 V C 0.737 176.791 176.094 -0.066 0.000 1.045 10 V CA 0.572 62.826 62.300 -0.076 0.000 0.899 10 V CB 0.413 32.197 31.823 -0.064 0.000 1.006 10 V HN 1.296 nan 8.190 nan 0.000 0.470 11 G N 4.260 113.005 108.800 -0.092 0.000 2.907 11 G HA2 0.282 4.242 3.960 0.000 0.000 0.686 11 G HA3 0.282 4.242 3.960 0.000 0.000 0.686 11 G C -0.206 174.655 174.900 -0.066 0.000 1.115 11 G CA -0.309 44.739 45.100 -0.088 0.000 0.760 11 G HN 1.516 nan 8.290 nan 0.000 0.620 12 A N 1.619 124.393 122.820 -0.078 0.000 2.965 12 A HA 0.797 5.117 4.320 0.000 0.000 0.304 12 A C 1.288 178.850 177.584 -0.036 0.000 1.214 12 A CA 1.090 53.088 52.037 -0.066 0.000 0.977 12 A CB -0.201 18.736 19.000 -0.104 0.000 1.127 12 A HN 2.142 nan 8.150 nan 0.000 0.572 13 G N -1.055 107.752 108.800 0.013 0.000 2.510 13 G HA2 0.375 4.335 3.960 0.000 0.000 0.280 13 G HA3 0.375 4.335 3.960 0.000 0.000 0.280 13 G C 0.898 175.826 174.900 0.046 0.000 1.386 13 G CA 0.161 45.297 45.100 0.060 0.000 1.047 13 G HN 0.321 nan 8.290 nan 0.000 0.527 14 M N 0.503 120.141 119.600 0.064 0.000 2.086 14 M HA -0.119 4.361 4.480 0.000 0.000 0.261 14 M C 2.625 178.970 176.300 0.075 0.000 1.067 14 M CA 2.773 58.120 55.300 0.079 0.000 1.116 14 M CB -0.608 32.041 32.600 0.083 0.000 1.348 14 M HN 0.541 nan 8.290 nan 0.000 0.407 15 S N -0.939 114.794 115.700 0.055 0.000 2.387 15 S HA 0.062 4.532 4.470 0.000 0.000 0.226 15 S C 2.164 176.760 174.600 -0.007 0.000 1.026 15 S CA 0.866 59.077 58.200 0.017 0.000 0.972 15 S CB -1.586 61.624 63.200 0.016 0.000 0.814 15 S HN 0.587 nan 8.310 nan 0.000 0.477 16 G N 1.949 110.753 108.800 0.007 0.000 2.408 16 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 16 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 16 G C 1.385 176.287 174.900 0.002 0.000 1.150 16 G CA 0.789 45.883 45.100 -0.010 0.000 0.776 16 G HN 0.463 nan 8.290 nan 0.000 0.542 17 I N 1.308 121.895 120.570 0.030 0.000 2.315 17 I HA -0.086 4.084 4.170 0.000 0.000 0.248 17 I C 2.875 179.041 176.117 0.081 0.000 1.117 17 I CA 1.354 62.710 61.300 0.092 0.000 1.404 17 I CB -0.782 37.263 38.000 0.074 0.000 1.071 17 I HN 0.260 nan 8.210 nan 0.000 0.419 18 S N 0.796 116.504 115.700 0.014 0.000 2.368 18 S HA -0.086 4.384 4.470 0.000 0.000 0.224 18 S C 2.253 176.754 174.600 -0.166 0.000 1.029 18 S CA 1.345 59.493 58.200 -0.087 0.000 0.988 18 S CB -0.061 63.040 63.200 -0.166 0.000 0.838 18 S HN 0.440 nan 8.310 nan 0.000 0.462 19 A N 1.314 124.054 122.820 -0.134 0.000 1.898 19 A HA 0.239 4.559 4.320 0.000 0.000 0.216 19 A C 2.457 179.926 177.584 -0.192 0.000 1.181 19 A CA 1.792 53.735 52.037 -0.157 0.000 0.620 19 A CB -1.342 17.586 19.000 -0.121 0.000 0.819 19 A HN 0.758 nan 8.150 nan 0.000 0.442 20 A N -0.187 122.535 122.820 -0.163 0.000 1.930 20 A HA -0.142 4.178 4.320 0.000 0.000 0.217 20 A C 2.102 179.345 177.584 -0.569 0.000 1.175 20 A CA 1.978 53.885 52.037 -0.217 0.000 0.627 20 A CB -0.455 18.546 19.000 0.001 0.000 0.815 20 A HN 0.560 nan 8.150 nan 0.000 0.443 21 K N -0.551 119.411 120.400 -0.731 0.000 2.063 21 K HA -0.235 4.085 4.320 0.000 0.000 0.208 21 K C 2.246 178.533 176.600 -0.522 0.000 1.048 21 K CA 1.869 57.558 56.287 -0.997 0.000 0.928 21 K CB -0.139 32.108 32.500 -0.421 0.000 0.713 21 K HN 0.293 nan 8.250 nan 0.000 0.442 22 R N 0.702 120.999 120.500 -0.338 0.000 2.115 22 R HA 0.020 4.360 4.340 0.000 0.000 0.226 22 R C 1.987 178.155 176.300 -0.219 0.000 1.100 22 R CA 1.117 57.077 56.100 -0.235 0.000 0.980 22 R CB -0.279 29.904 30.300 -0.196 0.000 0.875 22 R HN 0.267 nan 8.270 nan 0.000 0.445 23 L N -0.541 120.536 121.223 -0.244 0.000 2.072 23 L HA -0.071 4.269 4.340 0.000 0.000 0.205 23 L C 2.413 179.176 176.870 -0.179 0.000 1.079 23 L CA 1.489 56.211 54.840 -0.197 0.000 0.752 23 L CB -0.576 41.371 42.059 -0.186 0.000 0.906 23 L HN 0.271 nan 8.230 nan 0.000 0.436 24 S N -0.056 115.496 115.700 -0.246 0.000 2.370 24 S HA -0.231 4.239 4.470 0.000 0.000 0.226 24 S C 1.828 176.348 174.600 -0.134 0.000 1.033 24 S CA 1.586 59.673 58.200 -0.188 0.000 1.011 24 S CB -0.132 62.888 63.200 -0.301 0.000 0.852 24 S HN 0.425 nan 8.310 nan 0.000 0.457 25 E N 0.548 120.651 120.200 -0.163 0.000 2.160 25 E HA -0.100 4.250 4.350 0.000 0.000 0.195 25 E C 1.859 178.411 176.600 -0.080 0.000 0.991 25 E CA 1.067 57.404 56.400 -0.105 0.000 0.810 25 E CB -0.217 29.419 29.700 -0.106 0.000 0.742 25 E HN 0.605 nan 8.360 nan 0.000 0.466 26 A N 0.060 122.824 122.820 -0.094 0.000 2.278 26 A HA 0.299 4.619 4.320 0.000 0.000 0.212 26 A C 1.570 179.118 177.584 -0.059 0.000 1.213 26 A CA 0.668 52.660 52.037 -0.074 0.000 0.840 26 A CB -0.325 18.622 19.000 -0.089 0.000 0.866 26 A HN 0.315 nan 8.150 nan 0.000 0.489 27 G N -0.664 108.101 108.800 -0.057 0.000 2.148 27 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 27 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 27 G C 0.128 175.005 174.900 -0.037 0.000 0.981 27 G CA 0.303 45.380 45.100 -0.039 0.000 0.670 27 G HN 0.523 nan 8.290 nan 0.000 0.528 28 I N 2.495 123.031 120.570 -0.056 0.000 2.256 28 I HA 0.245 4.415 4.170 0.000 0.000 0.294 28 I C 1.619 177.711 176.117 -0.043 0.000 1.127 28 I CA 0.561 61.834 61.300 -0.046 0.000 1.247 28 I CB 0.692 38.652 38.000 -0.068 0.000 1.460 28 I HN 0.256 nan 8.210 nan 0.000 0.511 29 T N -0.975 113.568 114.554 -0.019 0.000 3.054 29 T HA 0.054 4.404 4.350 0.000 0.000 0.255 29 T C 0.615 175.319 174.700 0.007 0.000 1.035 29 T CA -0.278 61.820 62.100 -0.003 0.000 0.941 29 T CB -0.028 68.845 68.868 0.008 0.000 1.026 29 T HN 0.313 nan 8.240 nan 0.000 0.533 30 D N 1.941 122.343 120.400 0.003 0.000 2.517 30 D HA 0.313 4.953 4.640 0.000 0.000 0.220 30 D C -0.425 175.876 176.300 0.002 0.000 1.158 30 D CA -0.347 53.656 54.000 0.006 0.000 0.992 30 D CB -0.561 40.245 40.800 0.010 0.000 1.058 30 D HN 0.456 nan 8.370 nan 0.000 0.516 31 L N 2.233 123.455 121.223 -0.001 0.000 2.333 31 L HA 0.573 4.913 4.340 0.000 0.000 0.269 31 L C -0.663 176.187 176.870 -0.034 0.000 1.010 31 L CA -1.354 53.480 54.840 -0.011 0.000 0.818 31 L CB 2.066 44.132 42.059 0.012 0.000 1.306 31 L HN 0.141 nan 8.230 nan 0.000 0.430 32 L N 3.278 124.461 121.223 -0.066 0.000 2.446 32 L HA 0.556 4.896 4.340 0.000 0.000 0.268 32 L C -1.169 175.619 176.870 -0.136 0.000 0.975 32 L CA 0.071 54.833 54.840 -0.129 0.000 0.848 32 L CB 1.415 43.351 42.059 -0.204 0.000 1.225 32 L HN 0.375 nan 8.230 nan 0.000 0.410 33 I N 6.132 126.628 120.570 -0.122 0.000 2.312 33 I HA 0.354 4.524 4.170 0.000 0.000 0.290 33 I C -0.644 175.382 176.117 -0.151 0.000 1.008 33 I CA -0.399 60.836 61.300 -0.110 0.000 1.226 33 I CB 1.215 39.174 38.000 -0.068 0.000 1.371 33 I HN 0.450 nan 8.210 nan 0.000 0.468 34 L N 6.286 127.411 121.223 -0.164 0.000 2.262 34 L HA 0.446 4.786 4.340 0.000 0.000 0.288 34 L C -0.177 176.595 176.870 -0.163 0.000 1.035 34 L CA -0.467 54.267 54.840 -0.176 0.000 0.820 34 L CB 1.159 43.108 42.059 -0.183 0.000 1.204 34 L HN 0.521 nan 8.230 nan 0.000 0.424 35 E N 2.386 122.480 120.200 -0.177 0.000 2.158 35 E HA 0.488 4.838 4.350 0.000 0.000 0.271 35 E C 0.427 176.849 176.600 -0.297 0.000 0.911 35 E CA -0.251 56.016 56.400 -0.222 0.000 0.767 35 E CB 2.034 31.613 29.700 -0.200 0.000 1.120 35 E HN 0.558 nan 8.360 nan 0.000 0.405 36 A N 3.608 126.161 122.820 -0.445 0.000 1.883 36 A HA -0.072 4.248 4.320 0.000 0.000 0.217 36 A C 1.379 178.561 177.584 -0.670 0.000 1.186 36 A CA 1.985 53.587 52.037 -0.726 0.000 0.624 36 A CB -1.236 16.898 19.000 -1.444 0.000 0.822 36 A HN 0.754 nan 8.150 nan 0.000 0.444 37 T N -1.840 112.364 114.554 -0.583 0.000 2.771 37 T HA 0.320 4.670 4.350 0.000 0.000 0.290 37 T C 0.415 174.978 174.700 -0.228 0.000 1.005 37 T CA 0.249 62.138 62.100 -0.353 0.000 0.944 37 T CB 0.604 69.229 68.868 -0.404 0.000 1.147 37 T HN 0.383 nan 8.240 nan 0.000 0.534 38 D N -0.493 119.868 120.400 -0.065 0.000 2.336 38 D HA 0.053 4.693 4.640 0.000 0.000 0.228 38 D C 0.613 176.985 176.300 0.119 0.000 1.120 38 D CA -0.220 53.805 54.000 0.041 0.000 0.839 38 D CB -0.631 40.242 40.800 0.121 0.000 0.932 38 D HN 0.858 nan 8.370 nan 0.000 0.509 39 H N -1.509 117.574 119.070 0.021 0.000 2.948 39 H HA 0.445 5.001 4.556 0.000 0.000 0.315 39 H C -0.424 174.913 175.328 0.014 0.000 1.360 39 H CA -1.126 54.965 56.048 0.071 0.000 1.125 39 H CB 0.686 30.547 29.762 0.165 0.000 1.844 39 H HN -0.004 nan 8.280 nan 0.000 0.529 40 I N -2.860 117.760 120.570 0.083 0.000 3.062 40 I HA 0.717 4.888 4.170 0.000 0.000 0.316 40 I C 0.980 177.149 176.117 0.087 0.000 1.041 40 I CA -0.210 61.039 61.300 -0.084 0.000 1.069 40 I CB 1.745 39.573 38.000 -0.286 0.000 1.300 40 I HN 0.936 nan 8.210 nan 0.000 0.518 41 G N 0.742 109.570 108.800 0.046 0.000 2.352 41 G HA2 0.040 4.000 3.960 0.000 0.000 0.204 41 G HA3 0.040 4.000 3.960 0.000 0.000 0.204 41 G C 0.930 175.951 174.900 0.203 0.000 1.004 41 G CA 0.092 45.285 45.100 0.156 0.000 0.648 41 G HN 2.001 nan 8.290 nan 0.000 0.491 42 G N 0.666 109.608 108.800 0.236 0.000 2.629 42 G HA2 -0.400 3.561 3.960 0.000 0.000 0.313 42 G HA3 -0.400 3.561 3.960 0.000 0.000 0.313 42 G C 0.926 176.001 174.900 0.292 0.000 1.217 42 G CA 1.449 46.758 45.100 0.348 0.000 0.994 42 G HN 1.168 nan 8.290 nan 0.000 0.549 43 R N 0.238 120.834 120.500 0.160 0.000 2.339 43 R HA 0.216 4.556 4.340 0.000 0.000 0.199 43 R C 0.859 177.173 176.300 0.024 0.000 1.018 43 R CA 0.503 56.549 56.100 -0.089 0.000 1.036 43 R CB -0.139 30.018 30.300 -0.238 0.000 0.899 43 R HN 0.413 nan 8.270 nan 0.000 0.473 44 M N 0.252 119.930 119.600 0.129 0.000 2.055 44 M HA 0.188 4.668 4.480 0.000 0.000 0.346 44 M C -1.088 175.403 176.300 0.318 0.000 1.074 44 M CA -0.359 55.007 55.300 0.110 0.000 1.009 44 M CB 1.407 33.976 32.600 -0.052 0.000 1.423 44 M HN -0.070 nan 8.290 nan 0.000 0.410 45 H N 2.815 122.022 119.070 0.228 0.000 3.099 45 H HA 0.380 4.937 4.556 0.000 0.000 0.342 45 H C -1.480 173.950 175.328 0.170 0.000 1.054 45 H CA -0.975 55.200 56.048 0.213 0.000 1.328 45 H CB 1.400 31.325 29.762 0.270 0.000 1.876 45 H HN 0.606 nan 8.280 nan 0.000 0.495 46 K N 2.372 122.566 120.400 -0.343 0.000 2.132 46 K HA 0.749 5.069 4.320 0.000 0.000 0.241 46 K C -0.768 175.591 176.600 -0.401 0.000 1.000 46 K CA -0.864 55.274 56.287 -0.248 0.000 0.911 46 K CB 2.125 34.532 32.500 -0.155 0.000 1.093 46 K HN 0.405 nan 8.250 nan 0.000 0.460 47 T N -0.146 114.267 114.554 -0.235 0.000 2.853 47 T HA 0.170 4.520 4.350 0.000 0.000 0.311 47 T C -1.655 172.955 174.700 -0.151 0.000 1.307 47 T CA -0.896 61.090 62.100 -0.189 0.000 1.019 47 T CB 1.318 70.112 68.868 -0.125 0.000 1.264 47 T HN 0.718 nan 8.240 nan 0.000 0.497 48 N N 2.372 121.010 118.700 -0.103 0.000 2.497 48 N HA 0.366 5.106 4.740 0.000 0.000 0.271 48 N C -1.447 174.051 175.510 -0.020 0.000 1.142 48 N CA 0.037 53.035 53.050 -0.088 0.000 0.965 48 N CB 0.461 38.904 38.487 -0.075 0.000 1.077 48 N HN 0.523 nan 8.380 nan 0.000 0.462 49 F N 2.897 122.697 119.950 -0.249 0.000 2.585 49 F HA 0.494 5.021 4.527 0.000 0.000 0.319 49 F C 0.181 175.864 175.800 -0.195 0.000 1.165 49 F CA -0.249 57.611 58.000 -0.232 0.000 0.949 49 F CB 0.903 39.693 39.000 -0.350 0.000 1.218 49 F HN 0.660 nan 8.300 nan 0.000 0.453 50 A N 3.792 126.123 122.820 -0.814 0.000 2.822 50 A HA 0.165 4.485 4.320 0.000 0.000 0.287 50 A C 1.722 179.113 177.584 -0.322 0.000 1.479 50 A CA 1.494 53.123 52.037 -0.679 0.000 0.779 50 A CB -2.206 16.264 19.000 -0.885 0.000 1.022 50 A HN 2.797 nan 8.150 nan 0.000 0.532 51 G N -2.426 106.240 108.800 -0.224 0.000 2.179 51 G HA2 -0.136 3.824 3.960 0.000 0.000 0.260 51 G HA3 -0.136 3.824 3.960 0.000 0.000 0.260 51 G C 0.371 175.192 174.900 -0.131 0.000 0.977 51 G CA 0.880 45.893 45.100 -0.145 0.000 0.641 51 G HN 2.489 nan 8.290 nan 0.000 0.533 52 I N -3.720 116.745 120.570 -0.176 0.000 3.074 52 I HA 0.741 4.911 4.170 0.000 0.000 0.310 52 I C -0.878 175.108 176.117 -0.219 0.000 1.153 52 I CA -1.689 59.497 61.300 -0.191 0.000 0.993 52 I CB 1.743 39.567 38.000 -0.293 0.000 1.237 52 I HN -0.152 nan 8.210 nan 0.000 0.443 53 N N 2.357 120.935 118.700 -0.203 0.000 2.426 53 N HA 0.616 5.357 4.740 0.000 0.000 0.275 53 N C -0.649 174.691 175.510 -0.284 0.000 1.019 53 N CA -0.331 52.604 53.050 -0.192 0.000 0.941 53 N CB 1.929 40.349 38.487 -0.112 0.000 1.123 53 N HN 0.631 nan 8.380 nan 0.000 0.486 54 V N -0.787 118.921 119.914 -0.343 0.000 3.046 54 V HA 0.618 4.738 4.120 0.000 0.000 0.316 54 V C -0.179 175.797 176.094 -0.197 0.000 1.104 54 V CA -0.924 61.128 62.300 -0.414 0.000 1.006 54 V CB 2.326 33.550 31.823 -0.998 0.000 1.058 54 V HN 0.336 nan 8.190 nan 0.000 0.440 55 E N 1.710 121.911 120.200 0.002 0.000 2.200 55 E HA 0.423 4.773 4.350 0.000 0.000 0.283 55 E C 0.484 177.251 176.600 0.278 0.000 1.015 55 E CA -0.253 56.226 56.400 0.132 0.000 0.819 55 E CB 2.014 31.811 29.700 0.161 0.000 1.081 55 E HN 0.716 nan 8.360 nan 0.000 0.397 56 L N 1.359 122.767 121.223 0.308 0.000 2.179 56 L HA 0.040 4.380 4.340 0.000 0.000 0.208 56 L C 1.469 178.775 176.870 0.726 0.000 1.096 56 L CA 1.004 56.150 54.840 0.510 0.000 0.779 56 L CB -0.054 42.280 42.059 0.459 0.000 0.922 56 L HN 0.497 nan 8.230 nan 0.000 0.443 57 G N -0.813 108.321 108.800 0.556 0.000 3.310 57 G HA2 0.547 4.507 3.960 0.000 0.000 0.176 57 G HA3 0.547 4.507 3.960 0.000 0.000 0.176 57 G C -0.305 174.717 174.900 0.203 0.000 1.307 57 G CA 0.114 45.353 45.100 0.232 0.000 0.935 57 G HN 0.179 nan 8.290 nan 0.000 0.628 58 A N -0.729 122.157 122.820 0.110 0.000 2.561 58 A HA 0.264 4.584 4.320 0.000 0.000 0.234 58 A C 0.697 178.491 177.584 0.350 0.000 1.055 58 A CA 1.113 53.266 52.037 0.192 0.000 0.756 58 A CB -0.076 18.965 19.000 0.067 0.000 0.986 58 A HN 0.738 nan 8.150 nan 0.000 0.505 59 N N -0.216 118.680 118.700 0.327 0.000 2.218 59 N HA 0.129 4.869 4.740 0.000 0.000 0.224 59 N C -0.529 174.753 175.510 -0.380 0.000 1.248 59 N CA -0.302 52.652 53.050 -0.159 0.000 0.875 59 N CB 0.330 38.477 38.487 -0.566 0.000 1.165 59 N HN 0.767 nan 8.380 nan 0.000 0.485 60 W N 1.555 122.893 121.300 0.063 0.000 2.706 60 W HA 0.517 5.177 4.660 0.000 0.000 0.346 60 W C -0.689 175.943 176.519 0.189 0.000 1.071 60 W CA -0.573 56.819 57.345 0.079 0.000 1.206 60 W CB 1.378 30.956 29.460 0.196 0.000 1.413 60 W HN -0.407 nan 8.180 nan 0.000 0.542 61 V N 2.545 122.708 119.914 0.414 0.000 2.348 61 V HA 0.115 4.235 4.120 0.000 0.000 0.270 61 V C 0.039 176.351 176.094 0.364 0.000 1.037 61 V CA -0.326 62.223 62.300 0.415 0.000 0.872 61 V CB 0.604 32.682 31.823 0.425 0.000 1.002 61 V HN 0.374 nan 8.190 nan 0.000 0.464 62 E N 3.378 123.757 120.200 0.299 0.000 2.175 62 E HA 0.611 4.961 4.350 0.000 0.000 0.278 62 E C 0.464 177.034 176.600 -0.050 0.000 0.969 62 E CA -0.237 56.264 56.400 0.169 0.000 0.796 62 E CB 1.844 31.586 29.700 0.071 0.000 1.104 62 E HN 0.954 nan 8.360 nan 0.000 0.395 63 G N 1.407 110.242 108.800 0.058 0.000 2.858 63 G HA2 -0.106 3.855 3.960 0.000 0.000 0.272 63 G HA3 -0.106 3.855 3.960 0.000 0.000 0.272 63 G C -0.713 174.158 174.900 -0.048 0.000 1.003 63 G CA -0.580 44.518 45.100 -0.003 0.000 1.241 63 G HN 0.340 nan 8.290 nan 0.000 0.569 64 V N 2.488 122.391 119.914 -0.018 0.000 3.049 64 V HA 0.729 4.849 4.120 0.000 0.000 0.309 64 V C 0.679 176.725 176.094 -0.081 0.000 1.148 64 V CA -0.377 61.794 62.300 -0.215 0.000 0.990 64 V CB 2.025 33.538 31.823 -0.517 0.000 1.039 64 V HN 0.922 nan 8.190 nan 0.000 0.430 65 N N 0.994 119.618 118.700 -0.127 0.000 2.829 65 N HA -0.135 4.605 4.740 0.000 0.000 0.250 65 N C 0.243 175.763 175.510 0.017 0.000 1.090 65 N CA 1.204 54.234 53.050 -0.034 0.000 0.781 65 N CB -0.902 37.591 38.487 0.010 0.000 1.124 65 N HN 1.061 nan 8.380 nan 0.000 0.559 66 G N -0.826 107.995 108.800 0.036 0.000 2.641 66 G HA2 0.563 4.523 3.960 0.000 0.000 0.239 66 G HA3 0.563 4.523 3.960 0.000 0.000 0.239 66 G C 1.118 176.048 174.900 0.051 0.000 1.402 66 G CA 0.114 45.244 45.100 0.049 0.000 1.046 66 G HN 0.134 nan 8.290 nan 0.000 0.565 67 G N -1.157 107.668 108.800 0.041 0.000 2.448 67 G HA2 0.068 4.028 3.960 0.000 0.000 0.218 67 G HA3 0.068 4.028 3.960 0.000 0.000 0.218 67 G C 0.806 175.745 174.900 0.064 0.000 1.135 67 G CA 0.548 45.671 45.100 0.038 0.000 0.784 67 G HN 0.398 nan 8.290 nan 0.000 0.543 68 K N -0.567 119.901 120.400 0.112 0.000 2.208 68 K HA 0.512 4.832 4.320 0.000 0.000 0.247 68 K C -1.088 175.670 176.600 0.263 0.000 0.953 68 K CA -1.037 55.364 56.287 0.189 0.000 0.837 68 K CB 2.072 34.700 32.500 0.213 0.000 1.131 68 K HN 0.042 nan 8.250 nan 0.000 0.431 69 M N 3.063 122.760 119.600 0.163 0.000 2.120 69 M HA 0.121 4.601 4.480 0.000 0.000 0.354 69 M C -0.351 175.800 176.300 -0.247 0.000 1.287 69 M CA -0.317 54.998 55.300 0.026 0.000 1.103 69 M CB 0.276 32.886 32.600 0.018 0.000 1.623 69 M HN 0.351 nan 8.290 nan 0.000 0.471 70 N N 7.209 125.562 118.700 -0.579 0.000 2.440 70 N HA 0.081 4.821 4.740 0.000 0.000 0.265 70 N C -1.951 173.220 175.510 -0.566 0.000 1.239 70 N CA -1.233 51.053 53.050 -1.273 0.000 0.909 70 N CB 0.951 38.872 38.487 -0.942 0.000 1.066 70 N HN 0.468 nan 8.380 nan 0.000 0.474 71 P HA -0.133 nan 4.420 nan 0.000 0.223 71 P C 1.292 178.371 177.300 -0.367 0.000 1.144 71 P CA 0.770 63.682 63.100 -0.313 0.000 0.783 71 P CB 0.367 31.928 31.700 -0.231 0.000 0.771 72 I N -1.922 118.459 120.570 -0.316 0.000 2.584 72 I HA -0.087 4.083 4.170 0.000 0.000 0.255 72 I C 2.484 178.568 176.117 -0.055 0.000 1.145 72 I CA 0.429 61.617 61.300 -0.186 0.000 1.462 72 I CB -1.589 36.408 38.000 -0.006 0.000 1.102 72 I HN 0.109 nan 8.210 nan 0.000 0.433 73 W N 3.723 124.879 121.300 -0.239 0.000 2.335 73 W HA -0.186 4.475 4.660 0.000 0.000 0.311 73 W C -0.754 175.649 176.519 -0.193 0.000 1.213 73 W CA 1.736 58.956 57.345 -0.208 0.000 1.274 73 W CB -1.304 28.014 29.460 -0.237 0.000 1.148 73 W HN 0.073 nan 8.180 nan 0.000 0.498 74 P HA -0.202 nan 4.420 nan 0.000 0.215 74 P C 1.698 178.757 177.300 -0.401 0.000 1.153 74 P CA 2.135 65.008 63.100 -0.378 0.000 0.853 74 P CB -0.349 31.237 31.700 -0.191 0.000 0.788 75 I N -1.313 119.064 120.570 -0.321 0.000 2.163 75 I HA -0.215 3.955 4.170 0.000 0.000 0.243 75 I C 2.230 178.131 176.117 -0.360 0.000 1.085 75 I CA 1.441 62.538 61.300 -0.338 0.000 1.347 75 I CB -0.855 37.003 38.000 -0.238 0.000 1.044 75 I HN -0.163 nan 8.210 nan 0.000 0.408 76 V N 0.891 120.600 119.914 -0.342 0.000 2.270 76 V HA -0.252 3.868 4.120 0.000 0.000 0.245 76 V C 2.116 177.883 176.094 -0.546 0.000 1.043 76 V CA 2.321 64.412 62.300 -0.347 0.000 1.014 76 V CB -0.750 30.916 31.823 -0.262 0.000 0.645 76 V HN 0.435 nan 8.190 nan 0.000 0.447 77 N N -1.029 117.100 118.700 -0.953 0.000 2.416 77 N HA -0.045 4.695 4.740 0.000 0.000 0.177 77 N C 1.744 176.896 175.510 -0.596 0.000 1.036 77 N CA 1.219 53.669 53.050 -1.000 0.000 0.901 77 N CB 0.296 37.674 38.487 -1.848 0.000 0.976 77 N HN 0.353 nan 8.380 nan 0.000 0.444 78 S N -2.003 113.390 115.700 -0.511 0.000 2.811 78 S HA 0.099 4.569 4.470 0.000 0.000 0.237 78 S C 1.602 176.036 174.600 -0.277 0.000 1.038 78 S CA 0.425 58.423 58.200 -0.336 0.000 0.881 78 S CB -0.227 62.804 63.200 -0.282 0.000 0.815 78 S HN 0.285 nan 8.310 nan 0.000 0.582 79 T N 3.227 117.591 114.554 -0.317 0.000 2.701 79 T HA 0.089 4.439 4.350 0.000 0.000 0.263 79 T C 1.617 176.141 174.700 -0.292 0.000 1.040 79 T CA 1.134 63.041 62.100 -0.320 0.000 1.147 79 T CB -0.337 68.232 68.868 -0.497 0.000 0.865 79 T HN 0.182 nan 8.240 nan 0.000 0.426 80 L N 0.002 121.039 121.223 -0.309 0.000 2.477 80 L HA 0.253 4.593 4.340 0.000 0.000 0.220 80 L C 0.481 177.248 176.870 -0.171 0.000 1.106 80 L CA 0.100 54.813 54.840 -0.211 0.000 0.851 80 L CB -0.279 41.673 42.059 -0.178 0.000 0.994 80 L HN 0.210 nan 8.230 nan 0.000 0.462 81 K N 1.142 121.411 120.400 -0.218 0.000 3.150 81 K HA -0.167 4.153 4.320 0.000 0.000 0.267 81 K C -0.364 176.139 176.600 -0.162 0.000 1.028 81 K CA 0.305 56.475 56.287 -0.196 0.000 0.753 81 K CB -2.097 30.316 32.500 -0.144 0.000 1.288 81 K HN 0.303 nan 8.250 nan 0.000 0.473 82 L N 1.209 122.326 121.223 -0.176 0.000 2.410 82 L HA 0.133 4.473 4.340 0.000 0.000 0.273 82 L C 1.238 178.027 176.870 -0.134 0.000 1.144 82 L CA -0.178 54.589 54.840 -0.121 0.000 0.863 82 L CB 0.403 42.401 42.059 -0.102 0.000 1.140 82 L HN 0.245 nan 8.230 nan 0.000 0.463 83 R N 3.749 124.191 120.500 -0.096 0.000 2.538 83 R HA 0.042 4.383 4.340 0.000 0.000 0.282 83 R C -0.566 175.645 176.300 -0.149 0.000 1.009 83 R CA 0.242 56.259 56.100 -0.137 0.000 1.063 83 R CB 0.246 30.511 30.300 -0.057 0.000 0.945 83 R HN 0.898 nan 8.270 nan 0.000 0.414 84 N N 2.062 120.572 118.700 -0.316 0.000 2.710 84 N HA 0.385 5.125 4.740 0.000 0.000 0.257 84 N C -1.789 173.495 175.510 -0.377 0.000 1.327 84 N CA -0.828 52.145 53.050 -0.128 0.000 0.861 84 N CB 1.034 39.597 38.487 0.127 0.000 1.532 84 N HN 0.299 nan 8.380 nan 0.000 0.499 85 F N -0.752 119.385 119.950 0.313 0.000 2.574 85 F HA 0.494 5.021 4.527 0.000 0.000 0.313 85 F C 0.417 176.301 175.800 0.141 0.000 1.130 85 F CA -0.884 57.249 58.000 0.223 0.000 0.936 85 F CB 2.230 41.287 39.000 0.094 0.000 1.219 85 F HN 0.438 nan 8.300 nan 0.000 0.445 86 R N 1.621 122.159 120.500 0.063 0.000 2.489 86 R HA 0.332 4.672 4.340 0.000 0.000 0.287 86 R C -0.524 175.732 176.300 -0.074 0.000 1.053 86 R CA 0.103 55.900 56.100 -0.504 0.000 1.036 86 R CB 0.540 30.486 30.300 -0.590 0.000 0.966 86 R HN 0.708 nan 8.270 nan 0.000 0.432 87 S N 2.827 118.542 115.700 0.025 0.000 2.537 87 S HA 0.069 4.539 4.470 0.000 0.000 0.275 87 S C -0.629 173.858 174.600 -0.188 0.000 1.272 87 S CA -0.546 57.708 58.200 0.090 0.000 1.050 87 S CB 1.273 64.625 63.200 0.254 0.000 0.961 87 S HN 0.557 nan 8.310 nan 0.000 0.496 88 D N 1.108 121.386 120.400 -0.204 0.000 2.425 88 D HA 0.333 4.973 4.640 0.000 0.000 0.240 88 D C -0.574 175.592 176.300 -0.223 0.000 1.080 88 D CA -0.689 53.234 54.000 -0.128 0.000 0.836 88 D CB 0.376 41.219 40.800 0.071 0.000 1.125 88 D HN 0.375 nan 8.370 nan 0.000 0.525 89 F N 1.269 121.302 119.950 0.140 0.000 2.727 89 F HA 0.142 4.669 4.527 0.000 0.000 0.302 89 F C 1.655 177.501 175.800 0.078 0.000 1.097 89 F CA -0.425 57.636 58.000 0.101 0.000 1.330 89 F CB 0.396 39.408 39.000 0.021 0.000 1.084 89 F HN 0.262 nan 8.300 nan 0.000 0.578 90 D N -0.239 120.258 120.400 0.162 0.000 2.221 90 D HA -0.204 4.436 4.640 0.000 0.000 0.204 90 D C 1.169 177.351 176.300 -0.197 0.000 0.982 90 D CA 1.552 55.511 54.000 -0.070 0.000 0.857 90 D CB -0.284 40.348 40.800 -0.281 0.000 0.934 90 D HN 0.346 nan 8.370 nan 0.000 0.475 91 Y N 0.159 120.504 120.300 0.075 0.000 2.532 91 Y HA 0.259 4.809 4.550 0.000 0.000 0.283 91 Y C 1.922 177.865 175.900 0.073 0.000 1.181 91 Y CA -0.348 57.790 58.100 0.063 0.000 1.256 91 Y CB -0.359 38.136 38.460 0.058 0.000 1.112 91 Y HN -0.084 nan 8.280 nan 0.000 0.521 92 L N -0.164 121.158 121.223 0.165 0.000 2.043 92 L HA -0.301 4.039 4.340 0.000 0.000 0.212 92 L C 2.509 179.412 176.870 0.055 0.000 1.075 92 L CA 1.431 56.328 54.840 0.094 0.000 0.752 92 L CB -0.466 41.546 42.059 -0.078 0.000 0.891 92 L HN 0.396 nan 8.230 nan 0.000 0.432 93 A N -0.974 121.855 122.820 0.016 0.000 2.076 93 A HA -0.230 4.091 4.320 0.000 0.000 0.220 93 A C 1.967 179.574 177.584 0.038 0.000 1.160 93 A CA 1.328 53.365 52.037 -0.000 0.000 0.653 93 A CB -0.337 18.645 19.000 -0.030 0.000 0.801 93 A HN 0.575 nan 8.150 nan 0.000 0.455 94 Q N -0.562 119.282 119.800 0.073 0.000 2.360 94 Q HA 0.111 4.451 4.340 0.000 0.000 0.202 94 Q C -0.200 175.817 176.000 0.029 0.000 0.915 94 Q CA 0.043 55.882 55.803 0.060 0.000 0.943 94 Q CB 0.220 29.019 28.738 0.102 0.000 1.064 94 Q HN 0.574 nan 8.270 nan 0.000 0.511 95 N N 0.298 119.040 118.700 0.070 0.000 2.517 95 N HA 0.141 4.881 4.740 0.000 0.000 0.285 95 N C -1.281 174.327 175.510 0.163 0.000 1.528 95 N CA 0.123 53.231 53.050 0.097 0.000 0.892 95 N CB 1.886 40.536 38.487 0.272 0.000 1.356 95 N HN -0.100 nan 8.380 nan 0.000 0.495 96 V N 2.069 122.026 119.914 0.071 0.000 2.347 96 V HA 0.331 4.451 4.120 0.000 0.000 0.280 96 V C -0.464 175.750 176.094 0.201 0.000 1.021 96 V CA -0.594 61.831 62.300 0.208 0.000 0.847 96 V CB 0.164 32.085 31.823 0.163 0.000 0.990 96 V HN 0.128 nan 8.190 nan 0.000 0.444 97 Y N 3.206 123.660 120.300 0.258 0.000 2.299 97 Y HA 0.373 4.923 4.550 0.000 0.000 0.326 97 Y C 0.930 176.929 175.900 0.164 0.000 1.164 97 Y CA -0.579 57.620 58.100 0.165 0.000 1.234 97 Y CB 0.759 39.287 38.460 0.113 0.000 1.219 97 Y HN 0.485 nan 8.280 nan 0.000 0.497 98 K N 1.752 122.175 120.400 0.038 0.000 2.295 98 K HA -0.013 4.308 4.320 0.000 0.000 0.270 98 K C 1.119 177.763 176.600 0.074 0.000 1.011 98 K CA -0.252 55.959 56.287 -0.127 0.000 0.953 98 K CB 0.765 33.038 32.500 -0.378 0.000 0.956 98 K HN 0.794 nan 8.250 nan 0.000 0.477 99 E N 1.645 121.841 120.200 -0.006 0.000 2.114 99 E HA -0.245 4.105 4.350 0.000 0.000 0.199 99 E C -0.134 176.606 176.600 0.234 0.000 1.008 99 E CA 1.574 57.986 56.400 0.020 0.000 0.810 99 E CB 0.234 29.928 29.700 -0.009 0.000 0.739 99 E HN 0.452 nan 8.360 nan 0.000 0.456 100 D N -0.416 120.046 120.400 0.103 0.000 2.894 100 D HA 0.277 4.917 4.640 0.000 0.000 0.273 100 D C -0.327 175.992 176.300 0.032 0.000 1.328 100 D CA 0.677 54.722 54.000 0.075 0.000 0.845 100 D CB 0.505 41.335 40.800 0.050 0.000 1.072 100 D HN 0.292 nan 8.370 nan 0.000 0.484 101 G N -0.066 108.762 108.800 0.047 0.000 3.067 101 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 101 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 101 G C 0.254 175.130 174.900 -0.040 0.000 1.119 101 G CA -0.320 44.785 45.100 0.007 0.000 0.790 101 G HN 0.742 nan 8.290 nan 0.000 0.605 102 G N -0.886 107.906 108.800 -0.014 0.000 2.814 102 G HA2 0.404 4.364 3.960 0.000 0.000 0.677 102 G HA3 0.404 4.364 3.960 0.000 0.000 0.677 102 G C 0.445 175.208 174.900 -0.227 0.000 1.429 102 G CA 0.337 45.381 45.100 -0.094 0.000 0.868 102 G HN 2.468 nan 8.290 nan 0.000 0.553 103 V N -1.420 118.292 119.914 -0.336 0.000 2.837 103 V HA 0.800 4.921 4.120 0.000 0.000 0.310 103 V C 0.668 176.647 176.094 -0.192 0.000 1.059 103 V CA -1.355 60.725 62.300 -0.368 0.000 1.004 103 V CB 1.207 32.770 31.823 -0.433 0.000 1.045 103 V HN 0.878 nan 8.190 nan 0.000 0.465 104 Y N 0.291 120.545 120.300 -0.078 0.000 2.260 104 Y HA 0.305 4.855 4.550 0.000 0.000 0.339 104 Y C 0.885 176.796 175.900 0.018 0.000 1.317 104 Y CA 0.525 58.631 58.100 0.010 0.000 1.514 104 Y CB 0.398 38.925 38.460 0.111 0.000 1.382 104 Y HN 0.935 nan 8.280 nan 0.000 0.581 105 D N 0.635 121.188 120.400 0.256 0.000 2.425 105 D HA -0.046 4.594 4.640 0.000 0.000 0.247 105 D C 1.052 177.458 176.300 0.178 0.000 1.147 105 D CA 0.186 54.284 54.000 0.163 0.000 0.879 105 D CB 0.688 41.575 40.800 0.144 0.000 1.179 105 D HN 0.653 nan 8.370 nan 0.000 0.456 106 E N 2.531 122.790 120.200 0.098 0.000 2.070 106 E HA -0.283 4.067 4.350 0.000 0.000 0.197 106 E C 0.734 177.366 176.600 0.052 0.000 1.004 106 E CA 1.553 57.992 56.400 0.065 0.000 0.805 106 E CB 0.143 29.869 29.700 0.043 0.000 0.744 106 E HN 0.611 nan 8.360 nan 0.000 0.451 107 D N -0.433 120.008 120.400 0.068 0.000 2.178 107 D HA -0.166 4.474 4.640 0.000 0.000 0.202 107 D C 1.681 178.020 176.300 0.066 0.000 0.974 107 D CA 0.821 54.851 54.000 0.051 0.000 0.841 107 D CB -0.437 40.393 40.800 0.051 0.000 0.953 107 D HN 0.335 nan 8.370 nan 0.000 0.478 108 Y N 1.885 122.187 120.300 0.004 0.000 2.163 108 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 108 Y C 2.151 178.031 175.900 -0.034 0.000 1.136 108 Y CA 1.010 59.108 58.100 -0.005 0.000 1.147 108 Y CB -0.441 38.032 38.460 0.021 0.000 0.987 108 Y HN -0.213 nan 8.280 nan 0.000 0.509 109 V N 0.565 120.350 119.914 -0.215 0.000 2.358 109 V HA -0.294 3.826 4.120 0.000 0.000 0.246 109 V C 2.372 178.315 176.094 -0.251 0.000 1.047 109 V CA 2.106 64.212 62.300 -0.324 0.000 1.035 109 V CB -0.916 30.834 31.823 -0.121 0.000 0.658 109 V HN 0.355 nan 8.190 nan 0.000 0.452 110 Q N 0.675 120.392 119.800 -0.140 0.000 2.152 110 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 110 Q C 2.136 178.058 176.000 -0.130 0.000 0.985 110 Q CA 1.852 57.589 55.803 -0.110 0.000 0.863 110 Q CB -0.318 28.380 28.738 -0.067 0.000 0.904 110 Q HN 0.581 nan 8.270 nan 0.000 0.422 111 K N -0.575 119.732 120.400 -0.156 0.000 2.057 111 K HA -0.089 4.231 4.320 0.000 0.000 0.206 111 K C 2.009 178.503 176.600 -0.176 0.000 1.050 111 K CA 1.058 57.262 56.287 -0.138 0.000 0.935 111 K CB -0.044 32.395 32.500 -0.103 0.000 0.715 111 K HN 0.112 nan 8.250 nan 0.000 0.439 112 R N 1.010 121.330 120.500 -0.300 0.000 2.096 112 R HA -0.027 4.313 4.340 0.000 0.000 0.235 112 R C 2.245 178.451 176.300 -0.156 0.000 1.127 112 R CA 1.060 57.002 56.100 -0.264 0.000 0.968 112 R CB -0.781 29.271 30.300 -0.414 0.000 0.861 112 R HN 0.299 nan 8.270 nan 0.000 0.440 113 I N 0.747 121.227 120.570 -0.149 0.000 2.252 113 I HA -0.213 3.957 4.170 0.000 0.000 0.245 113 I C 1.987 178.062 176.117 -0.070 0.000 1.102 113 I CA 1.264 62.510 61.300 -0.091 0.000 1.385 113 I CB -0.246 37.701 38.000 -0.088 0.000 1.064 113 I HN 0.196 nan 8.210 nan 0.000 0.414 114 E N 0.481 120.635 120.200 -0.076 0.000 2.150 114 E HA -0.235 4.115 4.350 0.000 0.000 0.193 114 E C 2.047 178.618 176.600 -0.048 0.000 0.985 114 E CA 0.892 57.257 56.400 -0.058 0.000 0.814 114 E CB -0.048 29.618 29.700 -0.056 0.000 0.752 114 E HN 0.263 nan 8.360 nan 0.000 0.466 115 L N 0.955 122.145 121.223 -0.055 0.000 2.017 115 L HA -0.122 4.218 4.340 0.000 0.000 0.208 115 L C 2.179 179.036 176.870 -0.022 0.000 1.073 115 L CA 2.128 56.944 54.840 -0.040 0.000 0.745 115 L CB -0.773 41.258 42.059 -0.047 0.000 0.894 115 L HN 0.041 nan 8.230 nan 0.000 0.432 116 A N -0.820 121.990 122.820 -0.018 0.000 1.940 116 A HA -0.228 4.092 4.320 0.000 0.000 0.219 116 A C 1.983 179.579 177.584 0.020 0.000 1.176 116 A CA 1.945 53.994 52.037 0.020 0.000 0.631 116 A CB -0.861 18.153 19.000 0.022 0.000 0.814 116 A HN 0.554 nan 8.150 nan 0.000 0.446 117 D N -0.080 120.309 120.400 -0.018 0.000 2.144 117 D HA -0.113 4.527 4.640 0.000 0.000 0.200 117 D C 2.486 178.779 176.300 -0.012 0.000 0.978 117 D CA 1.742 55.724 54.000 -0.029 0.000 0.833 117 D CB -0.360 40.411 40.800 -0.049 0.000 0.961 117 D HN 0.592 nan 8.370 nan 0.000 0.470 118 S N -0.067 115.624 115.700 -0.016 0.000 2.402 118 S HA -0.090 4.380 4.470 0.000 0.000 0.229 118 S C 2.188 176.784 174.600 -0.006 0.000 1.021 118 S CA 0.615 58.806 58.200 -0.016 0.000 0.974 118 S CB -0.556 62.630 63.200 -0.024 0.000 0.800 118 S HN 0.071 nan 8.310 nan 0.000 0.484 119 V N 2.213 122.130 119.914 0.006 0.000 2.343 119 V HA -0.161 3.959 4.120 0.000 0.000 0.247 119 V C 2.820 178.935 176.094 0.036 0.000 1.051 119 V CA 2.226 64.533 62.300 0.012 0.000 1.036 119 V CB -0.808 31.031 31.823 0.025 0.000 0.654 119 V HN 0.640 nan 8.190 nan 0.000 0.451 120 E N 0.084 120.329 120.200 0.075 0.000 2.072 120 E HA -0.238 4.112 4.350 0.000 0.000 0.191 120 E C 2.161 178.791 176.600 0.049 0.000 0.985 120 E CA 1.389 57.855 56.400 0.111 0.000 0.801 120 E CB -0.036 29.755 29.700 0.152 0.000 0.750 120 E HN 0.726 nan 8.360 nan 0.000 0.452 121 E N -0.017 120.194 120.200 0.020 0.000 2.077 121 E HA -0.205 4.146 4.350 0.000 0.000 0.193 121 E C 2.087 178.685 176.600 -0.003 0.000 0.989 121 E CA 1.167 57.568 56.400 0.002 0.000 0.800 121 E CB -0.081 29.612 29.700 -0.011 0.000 0.746 121 E HN 0.336 nan 8.360 nan 0.000 0.452 122 M N 0.202 119.798 119.600 -0.007 0.000 2.296 122 M HA -0.042 4.438 4.480 0.000 0.000 0.265 122 M C 2.388 178.680 176.300 -0.013 0.000 1.064 122 M CA 1.204 56.495 55.300 -0.015 0.000 1.109 122 M CB -1.193 31.392 32.600 -0.024 0.000 1.396 122 M HN 0.207 nan 8.290 nan 0.000 0.430 123 G N 0.289 109.087 108.800 -0.004 0.000 2.422 123 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 123 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 123 G C 1.489 176.380 174.900 -0.015 0.000 1.146 123 G CA 0.531 45.625 45.100 -0.011 0.000 0.769 123 G HN 0.521 nan 8.290 nan 0.000 0.547 124 E N 0.443 120.641 120.200 -0.004 0.000 2.110 124 E HA -0.096 4.254 4.350 0.000 0.000 0.193 124 E C 2.460 179.046 176.600 -0.023 0.000 0.988 124 E CA 0.860 57.252 56.400 -0.012 0.000 0.804 124 E CB -0.060 29.638 29.700 -0.004 0.000 0.745 124 E HN 0.402 nan 8.360 nan 0.000 0.458 125 K N 0.459 120.846 120.400 -0.021 0.000 2.097 125 K HA -0.129 4.191 4.320 0.000 0.000 0.205 125 K C 2.206 178.790 176.600 -0.026 0.000 1.050 125 K CA 0.699 56.972 56.287 -0.023 0.000 0.938 125 K CB -0.117 32.371 32.500 -0.020 0.000 0.718 125 K HN 0.044 nan 8.250 nan 0.000 0.442 126 L N 0.977 122.184 121.223 -0.027 0.000 2.056 126 L HA -0.100 4.240 4.340 0.000 0.000 0.207 126 L C 2.271 179.119 176.870 -0.037 0.000 1.078 126 L CA 1.704 56.528 54.840 -0.028 0.000 0.749 126 L CB -0.804 41.238 42.059 -0.029 0.000 0.901 126 L HN -0.015 nan 8.230 nan 0.000 0.433 127 S N -0.579 115.094 115.700 -0.046 0.000 2.374 127 S HA -0.221 4.249 4.470 0.000 0.000 0.227 127 S C 2.141 176.704 174.600 -0.062 0.000 1.037 127 S CA 1.284 59.446 58.200 -0.063 0.000 1.024 127 S CB -0.547 62.612 63.200 -0.069 0.000 0.861 127 S HN 0.712 nan 8.310 nan 0.000 0.456 128 A N 0.469 123.258 122.820 -0.053 0.000 1.978 128 A HA -0.123 4.197 4.320 0.000 0.000 0.220 128 A C 2.316 179.870 177.584 -0.050 0.000 1.170 128 A CA 2.316 54.322 52.037 -0.053 0.000 0.636 128 A CB -1.199 17.775 19.000 -0.044 0.000 0.810 128 A HN 0.745 nan 8.150 nan 0.000 0.448 129 T N -2.297 112.234 114.554 -0.040 0.000 3.067 129 T HA 0.328 4.678 4.350 0.000 0.000 0.257 129 T C 0.661 175.347 174.700 -0.023 0.000 1.105 129 T CA -0.171 61.911 62.100 -0.031 0.000 1.104 129 T CB -0.586 68.270 68.868 -0.020 0.000 0.925 129 T HN 0.247 nan 8.240 nan 0.000 0.498 130 L N 2.104 123.312 121.223 -0.025 0.000 2.483 130 L HA 0.226 4.566 4.340 0.000 0.000 0.276 130 L C 0.859 177.741 176.870 0.019 0.000 1.213 130 L CA -0.563 54.276 54.840 -0.001 0.000 0.843 130 L CB -0.122 41.925 42.059 -0.020 0.000 1.107 130 L HN 0.343 nan 8.230 nan 0.000 0.487 131 H N 1.508 120.559 119.070 -0.032 0.000 3.001 131 H HA 0.028 4.584 4.556 0.000 0.000 0.334 131 H C 0.948 176.261 175.328 -0.024 0.000 1.034 131 H CA 0.571 56.605 56.048 -0.024 0.000 1.420 131 H CB 1.202 30.954 29.762 -0.016 0.000 1.405 131 H HN 0.732 nan 8.280 nan 0.000 0.593 132 A N 3.278 125.906 122.820 -0.320 0.000 2.076 132 A HA -0.203 4.117 4.320 0.000 0.000 0.220 132 A C 2.397 180.008 177.584 0.046 0.000 1.160 132 A CA 1.589 53.538 52.037 -0.147 0.000 0.653 132 A CB -0.910 17.962 19.000 -0.214 0.000 0.801 132 A HN 0.825 nan 8.150 nan 0.000 0.455 133 S N -1.719 114.171 115.700 0.316 0.000 2.474 133 S HA 0.236 4.706 4.470 0.000 0.000 0.235 133 S C 1.664 176.390 174.600 0.210 0.000 0.997 133 S CA 1.343 59.728 58.200 0.310 0.000 0.949 133 S CB -0.598 62.814 63.200 0.354 0.000 0.766 133 S HN 1.949 nan 8.310 nan 0.000 0.517 134 G N 1.523 110.423 108.800 0.167 0.000 2.176 134 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 134 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 134 G C 0.920 175.872 174.900 0.087 0.000 0.979 134 G CA 0.302 45.458 45.100 0.094 0.000 0.641 134 G HN 0.531 nan 8.290 nan 0.000 0.530 135 R N 0.134 120.687 120.500 0.090 0.000 2.193 135 R HA 0.013 4.353 4.340 0.000 0.000 0.229 135 R C 0.827 177.133 176.300 0.010 0.000 1.110 135 R CA 1.315 57.433 56.100 0.030 0.000 0.988 135 R CB -0.069 30.214 30.300 -0.029 0.000 0.871 135 R HN 0.302 nan 8.270 nan 0.000 0.458 136 D N 0.288 120.701 120.400 0.021 0.000 2.388 136 D HA 0.021 4.661 4.640 0.000 0.000 0.221 136 D C -0.138 176.159 176.300 -0.006 0.000 1.133 136 D CA 0.047 54.050 54.000 0.005 0.000 0.831 136 D CB -0.054 40.755 40.800 0.015 0.000 0.962 136 D HN 0.063 nan 8.370 nan 0.000 0.502 137 D N 1.246 121.641 120.400 -0.008 0.000 2.354 137 D HA 0.165 4.805 4.640 0.000 0.000 0.238 137 D C 0.436 176.713 176.300 -0.038 0.000 1.250 137 D CA 0.290 54.267 54.000 -0.038 0.000 0.911 137 D CB 0.627 41.402 40.800 -0.042 0.000 1.163 137 D HN 0.038 nan 8.370 nan 0.000 0.456 138 M N -1.343 118.221 119.600 -0.060 0.000 2.721 138 M HA 0.391 4.871 4.480 0.000 0.000 0.271 138 M C -0.636 175.614 176.300 -0.084 0.000 1.259 138 M CA -0.996 54.270 55.300 -0.057 0.000 0.835 138 M CB 1.571 34.141 32.600 -0.050 0.000 1.689 138 M HN 0.243 nan 8.290 nan 0.000 0.470 139 S N 0.335 115.985 115.700 -0.083 0.000 2.614 139 S HA 0.406 4.876 4.470 0.000 0.000 0.265 139 S C 0.945 175.457 174.600 -0.146 0.000 1.303 139 S CA -0.763 57.369 58.200 -0.113 0.000 1.000 139 S CB 0.575 63.717 63.200 -0.098 0.000 0.935 139 S HN 0.757 nan 8.310 nan 0.000 0.551 140 I N 0.647 121.091 120.570 -0.209 0.000 2.264 140 I HA -0.158 4.012 4.170 0.000 0.000 0.248 140 I C 2.367 178.348 176.117 -0.227 0.000 1.111 140 I CA 1.083 62.216 61.300 -0.278 0.000 1.382 140 I CB -0.518 37.184 38.000 -0.496 0.000 1.060 140 I HN 0.634 nan 8.210 nan 0.000 0.418 141 L N 1.511 122.622 121.223 -0.187 0.000 2.046 141 L HA -0.157 4.183 4.340 0.000 0.000 0.208 141 L C 2.573 179.394 176.870 -0.082 0.000 1.077 141 L CA 2.187 56.954 54.840 -0.123 0.000 0.747 141 L CB -0.856 41.152 42.059 -0.086 0.000 0.896 141 L HN 0.167 nan 8.230 nan 0.000 0.432 142 A N -0.484 122.291 122.820 -0.075 0.000 1.940 142 A HA -0.238 4.082 4.320 0.000 0.000 0.219 142 A C 2.367 179.924 177.584 -0.045 0.000 1.176 142 A CA 2.082 54.090 52.037 -0.048 0.000 0.631 142 A CB -0.769 18.204 19.000 -0.045 0.000 0.814 142 A HN 0.606 nan 8.150 nan 0.000 0.446 143 M N -0.223 119.336 119.600 -0.068 0.000 2.175 143 M HA -0.181 4.299 4.480 0.000 0.000 0.264 143 M C 2.021 178.293 176.300 -0.047 0.000 1.063 143 M CA 1.942 57.208 55.300 -0.057 0.000 1.119 143 M CB -0.867 31.688 32.600 -0.075 0.000 1.377 143 M HN 0.593 nan 8.290 nan 0.000 0.415 144 Q N -0.314 119.452 119.800 -0.058 0.000 2.084 144 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 144 Q C 2.133 178.122 176.000 -0.018 0.000 0.978 144 Q CA 1.550 57.333 55.803 -0.035 0.000 0.844 144 Q CB -0.215 28.502 28.738 -0.036 0.000 0.898 144 Q HN 0.565 nan 8.270 nan 0.000 0.426 145 R N 0.305 120.798 120.500 -0.012 0.000 2.083 145 R HA -0.166 4.174 4.340 0.000 0.000 0.237 145 R C 2.378 178.702 176.300 0.040 0.000 1.137 145 R CA 1.229 57.338 56.100 0.015 0.000 0.951 145 R CB -0.574 29.735 30.300 0.014 0.000 0.851 145 R HN 0.189 nan 8.270 nan 0.000 0.434 146 L N 1.803 123.044 121.223 0.030 0.000 1.990 146 L HA -0.204 4.136 4.340 0.000 0.000 0.213 146 L C 1.505 178.382 176.870 0.011 0.000 1.072 146 L CA 1.898 56.773 54.840 0.059 0.000 0.755 146 L CB -0.651 41.420 42.059 0.021 0.000 0.889 146 L HN 0.131 nan 8.230 nan 0.000 0.432 147 N N -0.471 118.197 118.700 -0.052 0.000 2.331 147 N HA -0.109 4.632 4.740 0.000 0.000 0.180 147 N C 1.384 176.771 175.510 -0.205 0.000 1.019 147 N CA 1.035 54.008 53.050 -0.128 0.000 0.881 147 N CB -0.069 38.373 38.487 -0.075 0.000 0.972 147 N HN 0.516 nan 8.380 nan 0.000 0.435 148 E N -0.041 120.084 120.200 -0.124 0.000 2.498 148 E HA 0.047 4.397 4.350 0.000 0.000 0.203 148 E C -0.699 175.864 176.600 -0.062 0.000 1.013 148 E CA -0.266 56.061 56.400 -0.121 0.000 0.927 148 E CB 0.031 29.710 29.700 -0.035 0.000 1.012 148 E HN 0.445 nan 8.360 nan 0.000 0.482 149 H N 0.548 119.617 119.070 -0.001 0.000 2.765 149 H HA -0.139 4.417 4.556 0.000 0.000 0.332 149 H C -0.183 175.145 175.328 0.000 0.000 1.180 149 H CA 0.234 56.281 56.048 -0.001 0.000 1.142 149 H CB -0.649 29.112 29.762 -0.000 0.000 1.576 149 H HN 0.041 nan 8.280 nan 0.000 0.420 150 Q N 0.399 120.268 119.800 0.115 0.000 2.456 150 Q HA 0.227 4.567 4.340 0.000 0.000 0.284 150 Q C -2.115 173.912 176.000 0.044 0.000 1.061 150 Q CA -1.754 54.088 55.803 0.065 0.000 0.799 150 Q CB 2.110 30.876 28.738 0.047 0.000 1.445 150 Q HN 0.158 nan 8.270 nan 0.000 0.411 151 P HA 0.052 nan 4.420 nan 0.000 0.256 151 P C -0.822 176.487 177.300 0.015 0.000 1.384 151 P CA 0.386 63.497 63.100 0.018 0.000 0.879 151 P CB 0.283 31.991 31.700 0.013 0.000 1.403 152 N N -2.443 116.268 118.700 0.018 0.000 2.825 152 N HA 0.514 5.254 4.740 0.000 0.000 0.253 152 N C -0.113 175.406 175.510 0.015 0.000 1.426 152 N CA -0.952 52.106 53.050 0.014 0.000 0.851 152 N CB 0.368 38.865 38.487 0.017 0.000 1.470 152 N HN -0.189 nan 8.380 nan 0.000 0.517 153 G N -1.015 107.793 108.800 0.013 0.000 2.543 153 G HA2 0.526 4.486 3.960 0.000 0.000 0.267 153 G HA3 0.526 4.486 3.960 0.000 0.000 0.267 153 G C -2.455 172.463 174.900 0.030 0.000 1.406 153 G CA -1.706 43.403 45.100 0.016 0.000 1.048 153 G HN 0.492 nan 8.290 nan 0.000 0.548 154 P HA 0.222 nan 4.420 nan 0.000 0.261 154 P C -0.035 177.292 177.300 0.044 0.000 1.173 154 P CA 0.962 64.091 63.100 0.048 0.000 0.760 154 P CB 1.167 32.911 31.700 0.073 0.000 0.783 155 A N 1.928 124.770 122.820 0.036 0.000 2.653 155 A HA 0.233 4.553 4.320 0.000 0.000 0.248 155 A C 0.619 178.222 177.584 0.031 0.000 1.211 155 A CA 0.150 52.207 52.037 0.033 0.000 0.991 155 A CB -0.119 18.898 19.000 0.028 0.000 1.252 155 A HN 0.488 nan 8.150 nan 0.000 0.593 156 T N -3.432 111.140 114.554 0.030 0.000 2.944 156 T HA 0.524 4.874 4.350 0.000 0.000 0.284 156 T C -1.977 172.736 174.700 0.022 0.000 1.010 156 T CA -1.681 60.438 62.100 0.031 0.000 1.025 156 T CB 1.585 70.477 68.868 0.041 0.000 1.079 156 T HN -0.143 nan 8.240 nan 0.000 0.516 157 P HA -0.122 nan 4.420 nan 0.000 0.215 157 P C 1.735 179.021 177.300 -0.023 0.000 1.157 157 P CA 0.655 63.762 63.100 0.011 0.000 0.874 157 P CB -0.136 31.590 31.700 0.043 0.000 0.790 158 V N 0.271 120.133 119.914 -0.087 0.000 2.270 158 V HA -0.224 3.896 4.120 0.000 0.000 0.245 158 V C 1.989 178.021 176.094 -0.103 0.000 1.043 158 V CA 2.175 64.356 62.300 -0.197 0.000 1.014 158 V CB -1.232 30.335 31.823 -0.427 0.000 0.645 158 V HN 0.096 nan 8.190 nan 0.000 0.447 159 D N -0.417 119.945 120.400 -0.064 0.000 2.178 159 D HA -0.157 4.483 4.640 0.000 0.000 0.201 159 D C 2.182 178.503 176.300 0.035 0.000 0.980 159 D CA 1.353 55.339 54.000 -0.024 0.000 0.842 159 D CB -0.183 40.614 40.800 -0.004 0.000 0.948 159 D HN 0.373 nan 8.370 nan 0.000 0.472 160 M N 0.012 119.638 119.600 0.044 0.000 2.132 160 M HA -0.107 4.373 4.480 0.000 0.000 0.263 160 M C 2.386 178.765 176.300 0.130 0.000 1.065 160 M CA 0.774 56.127 55.300 0.089 0.000 1.122 160 M CB -0.125 32.516 32.600 0.069 0.000 1.365 160 M HN -0.114 nan 8.290 nan 0.000 0.411 161 V N -0.113 119.850 119.914 0.082 0.000 2.667 161 V HA -0.134 3.986 4.120 0.000 0.000 0.252 161 V C 2.056 178.252 176.094 0.170 0.000 1.065 161 V CA 1.136 63.507 62.300 0.117 0.000 1.083 161 V CB 0.078 31.940 31.823 0.065 0.000 0.692 161 V HN 0.242 nan 8.190 nan 0.000 0.468 162 V N 0.208 120.187 119.914 0.108 0.000 2.379 162 V HA -0.190 3.930 4.120 0.000 0.000 0.245 162 V C 2.316 178.529 176.094 0.199 0.000 1.044 162 V CA 2.346 64.724 62.300 0.131 0.000 1.036 162 V CB -0.560 31.280 31.823 0.029 0.000 0.664 162 V HN 0.655 nan 8.190 nan 0.000 0.453 163 D N -0.934 119.579 120.400 0.189 0.000 2.097 163 D HA -0.246 4.394 4.640 0.000 0.000 0.195 163 D C 1.997 178.468 176.300 0.286 0.000 0.989 163 D CA 1.543 55.700 54.000 0.261 0.000 0.827 163 D CB -0.220 40.730 40.800 0.250 0.000 0.966 163 D HN 0.514 nan 8.370 nan 0.000 0.456 164 Y N -0.501 119.892 120.300 0.156 0.000 2.181 164 Y HA -0.276 4.274 4.550 0.000 0.000 0.288 164 Y C 2.152 178.117 175.900 0.109 0.000 1.146 164 Y CA 1.992 60.175 58.100 0.138 0.000 1.164 164 Y CB -0.583 37.936 38.460 0.098 0.000 0.982 164 Y HN 0.145 nan 8.280 nan 0.000 0.515 165 Y N 0.726 121.122 120.300 0.160 0.000 2.242 165 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 165 Y C 2.050 177.881 175.900 -0.114 0.000 1.137 165 Y CA 1.884 59.988 58.100 0.007 0.000 1.181 165 Y CB -0.398 38.033 38.460 -0.049 0.000 0.989 165 Y HN -0.014 nan 8.280 nan 0.000 0.527 166 K N -0.901 119.203 120.400 -0.494 0.000 2.062 166 K HA -0.057 4.263 4.320 0.000 0.000 0.205 166 K C 1.530 177.572 176.600 -0.930 0.000 1.051 166 K CA 1.822 57.548 56.287 -0.936 0.000 0.941 166 K CB -0.196 31.682 32.500 -1.037 0.000 0.719 166 K HN 0.338 nan 8.250 nan 0.000 0.440 167 F N 0.409 120.257 119.950 -0.170 0.000 2.482 167 F HA 0.042 4.569 4.527 0.000 0.000 0.278 167 F C 1.742 177.476 175.800 -0.111 0.000 0.969 167 F CA -0.060 57.904 58.000 -0.060 0.000 1.223 167 F CB -0.157 38.882 39.000 0.066 0.000 1.140 167 F HN -0.152 nan 8.300 nan 0.000 0.672 168 D N -0.203 120.182 120.400 -0.025 0.000 2.158 168 D HA -0.252 4.388 4.640 0.000 0.000 0.197 168 D C 1.670 177.848 176.300 -0.203 0.000 0.995 168 D CA 1.324 55.162 54.000 -0.270 0.000 0.846 168 D CB -0.529 39.684 40.800 -0.979 0.000 0.941 168 D HN 0.249 nan 8.370 nan 0.000 0.456 169 Y N 0.771 120.840 120.300 -0.384 0.000 2.497 169 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 169 Y C 1.911 177.762 175.900 -0.082 0.000 1.137 169 Y CA 0.927 58.941 58.100 -0.144 0.000 1.285 169 Y CB 0.117 38.479 38.460 -0.163 0.000 0.991 169 Y HN -0.119 nan 8.280 nan 0.000 0.556 170 E N -0.953 119.063 120.200 -0.307 0.000 2.110 170 E HA 0.041 4.391 4.350 0.000 0.000 0.193 170 E C 1.398 177.722 176.600 -0.461 0.000 0.950 170 E CA 1.196 57.229 56.400 -0.612 0.000 0.840 170 E CB -0.618 28.454 29.700 -1.047 0.000 0.809 170 E HN 0.351 nan 8.360 nan 0.000 0.465 171 F N -0.118 119.906 119.950 0.123 0.000 2.698 171 F HA 0.400 4.927 4.527 0.000 0.000 0.295 171 F C 1.391 177.363 175.800 0.287 0.000 1.124 171 F CA 0.269 58.394 58.000 0.208 0.000 1.426 171 F CB 0.437 39.524 39.000 0.145 0.000 1.120 171 F HN 0.145 nan 8.300 nan 0.000 0.583 172 A N 0.216 123.242 122.820 0.343 0.000 3.021 172 A HA -0.236 4.084 4.320 0.000 0.000 0.257 172 A C 0.237 177.873 177.584 0.087 0.000 1.277 172 A CA 1.270 53.432 52.037 0.207 0.000 1.012 172 A CB -2.159 16.900 19.000 0.098 0.000 1.147 172 A HN 0.488 nan 8.150 nan 0.000 0.861 173 E N -1.210 119.055 120.200 0.108 0.000 2.433 173 E HA 0.552 4.902 4.350 0.000 0.000 0.278 173 E C -3.074 173.557 176.600 0.052 0.000 0.976 173 E CA -2.345 54.083 56.400 0.048 0.000 0.793 173 E CB 1.989 31.704 29.700 0.024 0.000 1.311 173 E HN 0.175 nan 8.360 nan 0.000 0.460 174 P HA 0.137 nan 4.420 nan 0.000 0.274 174 P C -2.228 175.061 177.300 -0.019 0.000 1.246 174 P CA -1.376 61.741 63.100 0.028 0.000 0.795 174 P CB 0.171 31.892 31.700 0.034 0.000 1.006 175 P HA -0.150 nan 4.420 nan 0.000 0.216 175 P C 1.313 178.519 177.300 -0.158 0.000 1.150 175 P CA 1.680 64.650 63.100 -0.217 0.000 0.837 175 P CB -0.196 31.303 31.700 -0.335 0.000 0.786 176 R N -1.027 119.417 120.500 -0.093 0.000 2.285 176 R HA 0.005 4.345 4.340 0.000 0.000 0.213 176 R C 1.211 177.471 176.300 -0.068 0.000 1.068 176 R CA 1.028 57.083 56.100 -0.075 0.000 1.004 176 R CB -0.980 29.294 30.300 -0.044 0.000 0.873 176 R HN 0.102 nan 8.270 nan 0.000 0.467 177 V N 0.621 120.494 119.914 -0.069 0.000 3.621 177 V HA 0.044 4.165 4.120 0.000 0.000 0.263 177 V C 0.354 176.395 176.094 -0.089 0.000 1.272 177 V CA 0.614 62.876 62.300 -0.064 0.000 1.080 177 V CB 0.931 32.725 31.823 -0.048 0.000 0.816 177 V HN 0.288 nan 8.190 nan 0.000 0.451 178 T N 1.121 115.604 114.554 -0.120 0.000 2.869 178 T HA 0.179 4.529 4.350 0.000 0.000 0.295 178 T C 0.319 174.907 174.700 -0.187 0.000 0.987 178 T CA 0.275 62.273 62.100 -0.169 0.000 1.109 178 T CB 1.269 70.001 68.868 -0.226 0.000 0.932 178 T HN 0.305 nan 8.240 nan 0.000 0.518 179 S N 2.595 118.190 115.700 -0.175 0.000 2.498 179 S HA 0.046 4.516 4.470 0.000 0.000 0.281 179 S C 1.291 175.727 174.600 -0.272 0.000 1.265 179 S CA -0.796 57.284 58.200 -0.201 0.000 1.071 179 S CB -0.095 62.951 63.200 -0.257 0.000 0.894 179 S HN 0.626 nan 8.310 nan 0.000 0.491 180 L N 5.636 126.727 121.223 -0.220 0.000 1.994 180 L HA -0.069 4.271 4.340 0.000 0.000 0.208 180 L C 2.612 179.351 176.870 -0.219 0.000 1.071 180 L CA 2.179 56.897 54.840 -0.203 0.000 0.745 180 L CB -0.914 41.056 42.059 -0.149 0.000 0.892 180 L HN 0.940 nan 8.230 nan 0.000 0.431 181 Q N -0.678 118.977 119.800 -0.241 0.000 2.152 181 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 181 Q C 1.381 177.162 176.000 -0.364 0.000 0.985 181 Q CA 1.923 57.569 55.803 -0.261 0.000 0.863 181 Q CB -0.039 28.546 28.738 -0.254 0.000 0.904 181 Q HN 0.641 nan 8.270 nan 0.000 0.422 182 N N -1.092 117.283 118.700 -0.542 0.000 2.280 182 N HA -0.012 4.728 4.740 0.000 0.000 0.192 182 N C 0.764 176.058 175.510 -0.359 0.000 1.109 182 N CA 1.176 53.831 53.050 -0.659 0.000 0.855 182 N CB 0.937 38.563 38.487 -1.435 0.000 0.974 182 N HN 0.364 nan 8.380 nan 0.000 0.482 183 T N -3.887 110.495 114.554 -0.286 0.000 2.969 183 T HA 0.233 4.583 4.350 0.000 0.000 0.258 183 T C 0.274 174.979 174.700 0.008 0.000 0.962 183 T CA -0.070 61.920 62.100 -0.182 0.000 0.903 183 T CB 0.438 68.965 68.868 -0.567 0.000 1.177 183 T HN -0.232 nan 8.240 nan 0.000 0.511 184 V N 4.666 124.560 119.914 -0.033 0.000 2.409 184 V HA 0.521 4.641 4.120 0.000 0.000 0.290 184 V C -2.526 173.566 176.094 -0.003 0.000 1.017 184 V CA -2.079 60.252 62.300 0.051 0.000 0.841 184 V CB 2.151 34.003 31.823 0.048 0.000 1.003 184 V HN 0.235 nan 8.190 nan 0.000 0.426 185 P HA 0.353 nan 4.420 nan 0.000 0.278 185 P C -0.968 176.380 177.300 0.079 0.000 1.266 185 P CA -0.616 62.520 63.100 0.061 0.000 0.807 185 P CB 1.658 33.376 31.700 0.031 0.000 1.094 186 L N 0.736 122.060 121.223 0.169 0.000 2.282 186 L HA 0.487 4.827 4.340 0.000 0.000 0.288 186 L C 1.504 178.429 176.870 0.092 0.000 1.033 186 L CA -0.434 54.514 54.840 0.181 0.000 0.807 186 L CB 0.794 43.071 42.059 0.364 0.000 1.209 186 L HN 0.518 nan 8.230 nan 0.000 0.423 187 A N 3.006 125.838 122.820 0.021 0.000 1.948 187 A HA -0.179 4.141 4.320 0.000 0.000 0.220 187 A C 1.934 179.505 177.584 -0.022 0.000 1.177 187 A CA 2.441 54.452 52.037 -0.044 0.000 0.636 187 A CB -0.886 18.018 19.000 -0.159 0.000 0.815 187 A HN 0.874 nan 8.150 nan 0.000 0.449 188 T N -0.558 113.990 114.554 -0.010 0.000 2.665 188 T HA -0.179 4.171 4.350 0.000 0.000 0.268 188 T C 1.483 175.938 174.700 -0.408 0.000 1.035 188 T CA 2.011 63.959 62.100 -0.254 0.000 1.151 188 T CB -0.465 67.965 68.868 -0.730 0.000 0.862 188 T HN 0.540 nan 8.240 nan 0.000 0.438 189 F N 0.887 120.801 119.950 -0.062 0.000 2.270 189 F HA 0.050 4.577 4.527 0.000 0.000 0.295 189 F C 2.890 178.642 175.800 -0.080 0.000 1.087 189 F CA 0.325 58.282 58.000 -0.071 0.000 1.365 189 F CB -0.399 38.559 39.000 -0.071 0.000 1.056 189 F HN 0.034 nan 8.300 nan 0.000 0.506 190 S N 0.112 115.850 115.700 0.062 0.000 2.356 190 S HA -0.174 4.296 4.470 0.000 0.000 0.223 190 S C 1.506 176.051 174.600 -0.091 0.000 1.032 190 S CA 1.645 59.839 58.200 -0.010 0.000 1.005 190 S CB -0.312 62.862 63.200 -0.043 0.000 0.867 190 S HN 0.322 nan 8.310 nan 0.000 0.449 191 D N 0.559 120.820 120.400 -0.231 0.000 2.120 191 D HA 0.046 4.686 4.640 0.000 0.000 0.202 191 D C 1.437 177.547 176.300 -0.316 0.000 0.972 191 D CA 0.990 54.749 54.000 -0.402 0.000 0.837 191 D CB -0.315 40.007 40.800 -0.797 0.000 0.989 191 D HN 0.462 nan 8.370 nan 0.000 0.469 192 F N 0.144 120.039 119.950 -0.092 0.000 2.754 192 F HA 0.353 4.880 4.527 0.000 0.000 0.297 192 F C 1.328 177.075 175.800 -0.088 0.000 1.122 192 F CA 0.137 58.050 58.000 -0.145 0.000 1.400 192 F CB 0.795 39.606 39.000 -0.314 0.000 1.117 192 F HN -0.026 nan 8.300 nan 0.000 0.587 193 G N 0.593 109.465 108.800 0.120 0.000 2.484 193 G HA2 -0.154 3.806 3.960 0.000 0.000 0.685 193 G HA3 -0.154 3.806 3.960 0.000 0.000 0.685 193 G C -0.715 174.308 174.900 0.206 0.000 1.294 193 G CA -0.767 44.401 45.100 0.114 0.000 0.879 193 G HN -0.019 nan 8.290 nan 0.000 0.646 194 D N -0.016 120.460 120.400 0.127 0.000 2.347 194 D HA 0.103 4.743 4.640 0.000 0.000 0.213 194 D C 0.706 177.030 176.300 0.041 0.000 0.985 194 D CA 0.645 54.683 54.000 0.063 0.000 0.879 194 D CB 0.232 40.996 40.800 -0.059 0.000 0.919 194 D HN 0.424 nan 8.370 nan 0.000 0.526 195 D N 0.004 120.459 120.400 0.092 0.000 2.387 195 D HA 0.256 4.896 4.640 0.000 0.000 0.251 195 D C 0.328 176.719 176.300 0.151 0.000 1.141 195 D CA -0.344 53.698 54.000 0.069 0.000 0.987 195 D CB 2.152 42.993 40.800 0.068 0.000 1.116 195 D HN -0.139 nan 8.370 nan 0.000 0.491 196 V N -1.176 118.806 119.914 0.113 0.000 2.760 196 V HA 0.546 4.666 4.120 0.000 0.000 0.309 196 V C -1.630 174.635 176.094 0.284 0.000 1.077 196 V CA -0.835 61.629 62.300 0.273 0.000 0.910 196 V CB 1.381 33.322 31.823 0.197 0.000 1.008 196 V HN 0.334 nan 8.190 nan 0.000 0.424 197 Y N 3.860 124.375 120.300 0.358 0.000 2.335 197 Y HA 0.614 5.164 4.550 0.000 0.000 0.338 197 Y C -0.314 175.844 175.900 0.429 0.000 0.977 197 Y CA -1.015 57.308 58.100 0.371 0.000 1.114 197 Y CB 1.955 40.523 38.460 0.180 0.000 1.182 197 Y HN 0.826 nan 8.280 nan 0.000 0.463 198 F N 4.111 124.207 119.950 0.243 0.000 2.420 198 F HA 0.529 5.056 4.527 0.000 0.000 0.352 198 F C -0.472 175.301 175.800 -0.044 0.000 1.108 198 F CA -0.650 57.211 58.000 -0.233 0.000 1.162 198 F CB 0.448 39.305 39.000 -0.239 0.000 1.118 198 F HN 0.173 nan 8.300 nan 0.000 0.510 199 V N 5.993 125.680 119.914 -0.378 0.000 2.498 199 V HA 0.592 4.712 4.120 0.000 0.000 0.279 199 V C 0.116 176.163 176.094 -0.077 0.000 1.048 199 V CA -0.307 61.868 62.300 -0.207 0.000 0.967 199 V CB 0.963 32.486 31.823 -0.501 0.000 0.988 199 V HN 0.909 nan 8.190 nan 0.000 0.473 200 A N 3.937 126.857 122.820 0.167 0.000 3.156 200 A HA 0.534 4.854 4.320 0.000 0.000 0.311 200 A C -0.729 176.987 177.584 0.220 0.000 1.129 200 A CA -0.447 51.765 52.037 0.291 0.000 0.809 200 A CB 0.276 19.484 19.000 0.348 0.000 1.257 200 A HN 0.732 nan 8.150 nan 0.000 0.491 201 D N 0.866 121.352 120.400 0.144 0.000 2.780 201 D HA 0.209 4.850 4.640 0.000 0.000 0.242 201 D C 0.340 176.689 176.300 0.081 0.000 1.135 201 D CA -0.364 53.692 54.000 0.094 0.000 0.859 201 D CB 1.651 42.471 40.800 0.033 0.000 1.530 201 D HN 0.247 nan 8.370 nan 0.000 0.493 202 Q N 2.012 121.850 119.800 0.065 0.000 2.248 202 Q HA -0.126 4.214 4.340 0.000 0.000 0.208 202 Q C 1.521 177.520 176.000 -0.002 0.000 0.984 202 Q CA 1.166 56.984 55.803 0.026 0.000 0.875 202 Q CB 0.034 28.780 28.738 0.013 0.000 0.910 202 Q HN 0.490 nan 8.270 nan 0.000 0.433 203 R N -0.416 120.085 120.500 0.002 0.000 2.236 203 R HA 0.113 4.453 4.340 0.000 0.000 0.208 203 R C 0.667 176.970 176.300 0.005 0.000 1.036 203 R CA 0.611 56.701 56.100 -0.017 0.000 1.001 203 R CB 0.061 30.353 30.300 -0.013 0.000 0.896 203 R HN 0.263 nan 8.270 nan 0.000 0.464 204 G N -0.164 108.659 108.800 0.039 0.000 2.721 204 G HA2 -0.311 3.649 3.960 0.000 0.000 0.686 204 G HA3 -0.311 3.649 3.960 0.000 0.000 0.686 204 G C -0.073 174.933 174.900 0.177 0.000 1.236 204 G CA -0.312 44.840 45.100 0.087 0.000 0.786 204 G HN 0.362 nan 8.290 nan 0.000 0.616 205 Y N 0.629 120.958 120.300 0.048 0.000 2.315 205 Y HA -0.201 4.349 4.550 0.000 0.000 0.288 205 Y C 2.748 178.717 175.900 0.115 0.000 1.154 205 Y CA 1.913 60.050 58.100 0.063 0.000 1.229 205 Y CB 0.204 38.696 38.460 0.052 0.000 0.980 205 Y HN 0.830 nan 8.280 nan 0.000 0.540 206 E N 0.076 120.441 120.200 0.276 0.000 2.338 206 E HA -0.175 4.175 4.350 0.000 0.000 0.197 206 E C 1.997 178.814 176.600 0.363 0.000 1.007 206 E CA 0.696 57.258 56.400 0.270 0.000 0.849 206 E CB -0.285 29.624 29.700 0.348 0.000 0.774 206 E HN 0.454 nan 8.360 nan 0.000 0.506 207 A N 1.607 124.602 122.820 0.291 0.000 2.032 207 A HA -0.137 4.183 4.320 0.000 0.000 0.221 207 A C 2.424 180.186 177.584 0.296 0.000 1.165 207 A CA 1.439 53.639 52.037 0.273 0.000 0.645 207 A CB -0.701 18.381 19.000 0.137 0.000 0.807 207 A HN 0.217 nan 8.150 nan 0.000 0.453 208 V N -0.462 119.601 119.914 0.248 0.000 2.343 208 V HA -0.245 3.875 4.120 0.000 0.000 0.247 208 V C 2.548 178.790 176.094 0.247 0.000 1.051 208 V CA 2.061 64.491 62.300 0.217 0.000 1.036 208 V CB -0.839 31.082 31.823 0.164 0.000 0.654 208 V HN 0.406 nan 8.190 nan 0.000 0.451 209 V N -1.261 118.766 119.914 0.189 0.000 2.358 209 V HA -0.270 3.850 4.120 0.000 0.000 0.246 209 V C 2.194 178.320 176.094 0.053 0.000 1.047 209 V CA 1.957 64.318 62.300 0.103 0.000 1.035 209 V CB -0.892 30.939 31.823 0.014 0.000 0.658 209 V HN 0.502 nan 8.190 nan 0.000 0.452 210 Y N -0.947 119.425 120.300 0.121 0.000 2.224 210 Y HA -0.280 4.270 4.550 0.000 0.000 0.289 210 Y C 2.462 178.407 175.900 0.074 0.000 1.146 210 Y CA 2.276 60.425 58.100 0.082 0.000 1.182 210 Y CB -0.671 37.840 38.460 0.086 0.000 0.983 210 Y HN 0.325 nan 8.280 nan 0.000 0.524 211 Y N 0.336 120.745 120.300 0.182 0.000 2.114 211 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 211 Y C 2.003 177.958 175.900 0.093 0.000 1.143 211 Y CA 1.599 59.765 58.100 0.110 0.000 1.135 211 Y CB -0.693 37.817 38.460 0.084 0.000 0.980 211 Y HN 0.025 nan 8.280 nan 0.000 0.499 212 L N -0.183 121.056 121.223 0.028 0.000 2.083 212 L HA -0.211 4.129 4.340 0.000 0.000 0.209 212 L C 2.801 179.662 176.870 -0.015 0.000 1.083 212 L CA 1.123 55.953 54.840 -0.017 0.000 0.752 212 L CB -1.085 41.100 42.059 0.209 0.000 0.899 212 L HN 0.363 nan 8.230 nan 0.000 0.433 213 A N 0.554 123.334 122.820 -0.066 0.000 1.877 213 A HA -0.120 4.200 4.320 0.000 0.000 0.216 213 A C 2.358 179.702 177.584 -0.401 0.000 1.186 213 A CA 1.645 53.521 52.037 -0.269 0.000 0.620 213 A CB -1.330 17.524 19.000 -0.242 0.000 0.822 213 A HN 0.426 nan 8.150 nan 0.000 0.443 214 G N -1.337 107.324 108.800 -0.232 0.000 2.586 214 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 214 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 214 G C 1.303 176.074 174.900 -0.216 0.000 1.128 214 G CA 0.698 45.677 45.100 -0.202 0.000 0.774 214 G HN 0.468 nan 8.290 nan 0.000 0.543 215 Q N -0.693 118.976 119.800 -0.217 0.000 2.435 215 Q HA 0.016 4.356 4.340 0.000 0.000 0.207 215 Q C 1.433 177.476 176.000 0.071 0.000 0.956 215 Q CA 0.800 56.544 55.803 -0.097 0.000 0.917 215 Q CB 0.047 28.739 28.738 -0.078 0.000 0.997 215 Q HN 0.968 nan 8.270 nan 0.000 0.497 216 Y N -3.793 116.451 120.300 -0.093 0.000 2.563 216 Y HA 0.417 4.967 4.550 0.000 0.000 0.273 216 Y C 0.138 176.006 175.900 -0.053 0.000 1.034 216 Y CA -0.522 57.539 58.100 -0.065 0.000 1.217 216 Y CB 0.334 38.758 38.460 -0.060 0.000 1.380 216 Y HN -0.220 nan 8.280 nan 0.000 0.568 217 L N 2.856 123.765 121.223 -0.523 0.000 2.325 217 L HA 0.460 4.800 4.340 0.000 0.000 0.278 217 L C -0.220 176.538 176.870 -0.187 0.000 1.023 217 L CA -1.090 53.537 54.840 -0.356 0.000 0.811 217 L CB 1.873 43.658 42.059 -0.458 0.000 1.249 217 L HN -0.003 nan 8.230 nan 0.000 0.431 218 K N 1.627 121.962 120.400 -0.109 0.000 2.448 218 K HA 0.218 4.538 4.320 0.000 0.000 0.278 218 K C -0.064 176.499 176.600 -0.061 0.000 1.009 218 K CA 0.034 56.281 56.287 -0.067 0.000 0.995 218 K CB 0.597 33.072 32.500 -0.042 0.000 0.917 218 K HN 0.669 nan 8.250 nan 0.000 0.481 219 T N -1.086 113.443 114.554 -0.042 0.000 2.916 219 T HA 0.169 4.519 4.350 0.000 0.000 0.292 219 T C -0.650 174.043 174.700 -0.012 0.000 1.055 219 T CA -1.152 60.934 62.100 -0.023 0.000 1.009 219 T CB 1.649 70.508 68.868 -0.016 0.000 1.118 219 T HN 0.491 nan 8.240 nan 0.000 0.497 220 D N 0.398 120.796 120.400 -0.003 0.000 2.390 220 D HA 0.177 4.817 4.640 0.000 0.000 0.249 220 D C 0.593 176.892 176.300 -0.001 0.000 1.144 220 D CA -0.163 53.836 54.000 -0.002 0.000 0.880 220 D CB 0.667 41.468 40.800 0.002 0.000 1.182 220 D HN 0.427 nan 8.370 nan 0.000 0.451 221 D N 3.066 123.465 120.400 -0.001 0.000 2.104 221 D HA -0.190 4.450 4.640 0.000 0.000 0.194 221 D C 1.539 177.840 176.300 0.001 0.000 0.994 221 D CA 1.147 55.147 54.000 -0.000 0.000 0.830 221 D CB -0.004 40.796 40.800 -0.000 0.000 0.959 221 D HN 0.525 nan 8.370 nan 0.000 0.452 222 K N 0.401 120.801 120.400 0.000 0.000 2.031 222 K HA -0.071 4.249 4.320 0.000 0.000 0.205 222 K C 2.059 178.658 176.600 -0.001 0.000 1.049 222 K CA 1.460 57.746 56.287 -0.001 0.000 0.939 222 K CB 0.128 32.627 32.500 -0.001 0.000 0.717 222 K HN 0.162 nan 8.250 nan 0.000 0.438 223 S N -1.336 114.363 115.700 -0.001 0.000 2.486 223 S HA 0.148 4.618 4.470 0.000 0.000 0.220 223 S C 1.413 176.012 174.600 -0.002 0.000 1.011 223 S CA 0.450 58.648 58.200 -0.003 0.000 0.921 223 S CB 0.369 63.568 63.200 -0.001 0.000 0.785 223 S HN 0.533 nan 8.310 nan 0.000 0.517 224 G N 1.475 110.277 108.800 0.003 0.000 2.155 224 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 224 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 224 G C -0.043 174.869 174.900 0.020 0.000 0.983 224 G CA 0.433 45.539 45.100 0.009 0.000 0.676 224 G HN 0.602 nan 8.290 nan 0.000 0.528 225 K N -0.282 120.129 120.400 0.019 0.000 2.202 225 K HA 0.509 4.829 4.320 0.000 0.000 0.264 225 K C 0.940 177.562 176.600 0.037 0.000 1.010 225 K CA -0.543 55.769 56.287 0.041 0.000 0.940 225 K CB 0.939 33.459 32.500 0.033 0.000 0.983 225 K HN 0.264 nan 8.250 nan 0.000 0.475 226 I N 2.468 123.071 120.570 0.055 0.000 2.496 226 I HA -0.069 4.101 4.170 0.000 0.000 0.285 226 I C 1.004 177.118 176.117 -0.004 0.000 1.080 226 I CA 0.009 61.313 61.300 0.006 0.000 1.404 226 I CB 0.743 38.736 38.000 -0.010 0.000 1.403 226 I HN 0.446 nan 8.210 nan 0.000 0.539 227 V N 0.635 120.536 119.914 -0.021 0.000 3.252 227 V HA 0.241 4.362 4.120 0.000 0.000 0.320 227 V C 0.394 176.471 176.094 -0.028 0.000 1.459 227 V CA -0.454 61.837 62.300 -0.017 0.000 1.095 227 V CB 0.125 31.942 31.823 -0.010 0.000 0.997 227 V HN 0.679 nan 8.190 nan 0.000 0.469 228 D N 3.566 123.938 120.400 -0.047 0.000 2.425 228 D HA 0.176 4.816 4.640 0.000 0.000 0.247 228 D C -1.254 175.019 176.300 -0.045 0.000 1.147 228 D CA -1.197 52.772 54.000 -0.051 0.000 0.879 228 D CB 2.255 43.007 40.800 -0.081 0.000 1.179 228 D HN 0.213 nan 8.370 nan 0.000 0.456 229 P HA -0.036 nan 4.420 nan 0.000 0.234 229 P C 0.926 178.199 177.300 -0.046 0.000 1.167 229 P CA 0.461 63.543 63.100 -0.031 0.000 0.763 229 P CB 0.356 32.046 31.700 -0.018 0.000 0.835 230 R N -0.862 119.608 120.500 -0.049 0.000 2.276 230 R HA 0.058 4.398 4.340 0.000 0.000 0.203 230 R C 0.657 176.911 176.300 -0.077 0.000 1.017 230 R CA 0.100 56.167 56.100 -0.055 0.000 1.010 230 R CB -0.265 30.020 30.300 -0.027 0.000 0.900 230 R HN 0.171 nan 8.270 nan 0.000 0.469 231 L N 1.354 122.529 121.223 -0.081 0.000 2.296 231 L HA 0.239 4.579 4.340 0.000 0.000 0.286 231 L C -1.144 175.672 176.870 -0.091 0.000 1.023 231 L CA -0.157 54.627 54.840 -0.093 0.000 0.812 231 L CB 1.653 43.654 42.059 -0.096 0.000 1.223 231 L HN -0.119 nan 8.230 nan 0.000 0.421 232 Q N 6.299 126.032 119.800 -0.112 0.000 2.320 232 Q HA 0.442 4.782 4.340 0.000 0.000 0.268 232 Q C -0.978 174.962 176.000 -0.099 0.000 1.023 232 Q CA -0.410 55.335 55.803 -0.097 0.000 0.744 232 Q CB 2.282 30.947 28.738 -0.122 0.000 1.246 232 Q HN 0.706 nan 8.270 nan 0.000 0.462 233 L N 1.679 122.857 121.223 -0.075 0.000 2.468 233 L HA 0.316 4.656 4.340 0.000 0.000 0.254 233 L C 0.709 177.532 176.870 -0.078 0.000 1.171 233 L CA -0.607 54.181 54.840 -0.086 0.000 0.809 233 L CB 0.332 42.361 42.059 -0.051 0.000 1.155 233 L HN 0.661 nan 8.230 nan 0.000 0.473 234 N N 0.552 119.189 118.700 -0.105 0.000 2.740 234 N HA -0.154 4.586 4.740 0.000 0.000 0.248 234 N C -0.879 174.583 175.510 -0.079 0.000 1.062 234 N CA 0.895 53.894 53.050 -0.085 0.000 0.704 234 N CB -0.849 37.621 38.487 -0.028 0.000 0.968 234 N HN 0.471 nan 8.380 nan 0.000 0.547 235 K N 0.665 120.993 120.400 -0.119 0.000 2.559 235 K HA 0.395 4.715 4.320 0.000 0.000 0.249 235 K C -0.428 176.098 176.600 -0.124 0.000 0.958 235 K CA -0.488 55.754 56.287 -0.075 0.000 0.901 235 K CB 1.998 34.463 32.500 -0.058 0.000 1.124 235 K HN -0.118 nan 8.250 nan 0.000 0.437 236 V N 3.760 123.617 119.914 -0.095 0.000 2.348 236 V HA 0.166 4.286 4.120 0.000 0.000 0.270 236 V C 0.476 176.540 176.094 -0.050 0.000 1.037 236 V CA -0.954 61.280 62.300 -0.111 0.000 0.872 236 V CB 1.401 33.214 31.823 -0.017 0.000 1.002 236 V HN 0.339 nan 8.190 nan 0.000 0.464 237 V N 7.428 127.300 119.914 -0.071 0.000 2.521 237 V HA 0.157 4.277 4.120 0.000 0.000 0.286 237 V C 1.295 177.353 176.094 -0.060 0.000 1.034 237 V CA 0.222 62.488 62.300 -0.056 0.000 1.045 237 V CB 0.767 32.542 31.823 -0.080 0.000 0.974 237 V HN 1.045 nan 8.190 nan 0.000 0.480 238 R N 2.976 123.441 120.500 -0.058 0.000 2.487 238 R HA 0.441 4.781 4.340 0.000 0.000 0.272 238 R C 0.366 176.600 176.300 -0.110 0.000 0.928 238 R CA -0.278 55.783 56.100 -0.066 0.000 1.077 238 R CB 0.879 31.160 30.300 -0.031 0.000 1.265 238 R HN 0.654 nan 8.270 nan 0.000 0.537 239 E N 1.046 121.171 120.200 -0.126 0.000 2.343 239 E HA 0.413 4.763 4.350 0.000 0.000 0.278 239 E C -1.535 174.963 176.600 -0.169 0.000 0.910 239 E CA -0.794 55.513 56.400 -0.154 0.000 0.757 239 E CB 2.065 31.713 29.700 -0.086 0.000 1.218 239 E HN 0.168 nan 8.360 nan 0.000 0.435 240 I N 3.982 124.414 120.570 -0.229 0.000 2.468 240 I HA 0.332 4.502 4.170 0.000 0.000 0.284 240 I C -0.658 175.501 176.117 0.071 0.000 1.038 240 I CA -0.644 60.586 61.300 -0.116 0.000 1.083 240 I CB 1.593 39.442 38.000 -0.251 0.000 1.223 240 I HN 0.276 nan 8.210 nan 0.000 0.443 241 K N 6.663 127.108 120.400 0.075 0.000 2.164 241 K HA 0.623 4.943 4.320 0.000 0.000 0.258 241 K C -1.441 175.241 176.600 0.136 0.000 0.951 241 K CA -0.714 55.601 56.287 0.047 0.000 0.844 241 K CB 2.064 34.544 32.500 -0.032 0.000 1.099 241 K HN 0.459 nan 8.250 nan 0.000 0.435 242 Y N -1.684 118.628 120.300 0.020 0.000 2.524 242 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 242 Y C -0.446 175.457 175.900 0.006 0.000 1.005 242 Y CA -1.094 57.013 58.100 0.012 0.000 1.025 242 Y CB 1.760 40.238 38.460 0.031 0.000 1.275 242 Y HN 0.626 nan 8.280 nan 0.000 0.460 243 S N 0.045 115.795 115.700 0.082 0.000 2.671 243 S HA 0.556 5.026 4.470 0.000 0.000 0.277 243 S C -2.747 171.886 174.600 0.054 0.000 1.165 243 S CA -1.616 56.593 58.200 0.015 0.000 0.822 243 S CB 1.798 64.981 63.200 -0.028 0.000 1.150 243 S HN 0.377 nan 8.310 nan 0.000 0.479 244 P HA 0.059 nan 4.420 nan 0.000 0.217 244 P C 1.384 178.693 177.300 0.015 0.000 1.148 244 P CA 1.825 64.948 63.100 0.038 0.000 0.828 244 P CB -0.327 31.388 31.700 0.026 0.000 0.783 245 G N -2.237 106.560 108.800 -0.004 0.000 2.744 245 G HA2 0.406 4.366 3.960 0.000 0.000 0.211 245 G HA3 0.406 4.366 3.960 0.000 0.000 0.211 245 G C 0.621 175.484 174.900 -0.062 0.000 1.146 245 G CA 0.615 45.698 45.100 -0.028 0.000 0.787 245 G HN 0.555 nan 8.290 nan 0.000 0.534 246 G N -1.455 107.317 108.800 -0.047 0.000 2.341 246 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 246 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 246 G C -1.657 173.238 174.900 -0.009 0.000 1.274 246 G CA 0.191 45.246 45.100 -0.075 0.000 0.853 246 G HN 1.062 nan 8.290 nan 0.000 0.493 247 V N -3.200 116.710 119.914 -0.007 0.000 3.078 247 V HA 0.978 5.098 4.120 0.000 0.000 0.311 247 V C -0.612 175.499 176.094 0.028 0.000 1.138 247 V CA -0.610 61.719 62.300 0.047 0.000 1.007 247 V CB 1.637 33.504 31.823 0.072 0.000 1.045 247 V HN 1.081 nan 8.190 nan 0.000 0.432 248 T N 2.335 116.911 114.554 0.036 0.000 2.881 248 T HA 0.710 5.060 4.350 0.000 0.000 0.290 248 T C -0.908 173.807 174.700 0.025 0.000 1.000 248 T CA -0.401 61.712 62.100 0.023 0.000 0.978 248 T CB 1.657 70.524 68.868 -0.002 0.000 0.997 248 T HN 0.815 nan 8.240 nan 0.000 0.443 249 V N 4.036 123.977 119.914 0.046 0.000 2.540 249 V HA 0.529 4.649 4.120 0.000 0.000 0.302 249 V C -0.381 175.742 176.094 0.049 0.000 1.035 249 V CA -0.903 61.423 62.300 0.042 0.000 0.873 249 V CB 1.997 33.864 31.823 0.074 0.000 0.992 249 V HN 0.715 nan 8.190 nan 0.000 0.428 250 K N 2.506 122.906 120.400 0.000 0.000 2.270 250 K HA 0.681 5.001 4.320 0.000 0.000 0.255 250 K C -0.184 176.417 176.600 0.001 0.000 0.936 250 K CA -0.608 55.667 56.287 -0.020 0.000 0.809 250 K CB 2.328 34.799 32.500 -0.048 0.000 1.131 250 K HN 0.842 nan 8.250 nan 0.000 0.427 251 T N -1.711 112.853 114.554 0.017 0.000 2.936 251 T HA 0.222 4.572 4.350 0.000 0.000 0.282 251 T C 1.033 175.732 174.700 -0.001 0.000 1.003 251 T CA -0.802 61.314 62.100 0.027 0.000 1.005 251 T CB 1.358 70.276 68.868 0.083 0.000 1.097 251 T HN 0.531 nan 8.240 nan 0.000 0.532 252 E N 0.574 120.777 120.200 0.005 0.000 2.110 252 E HA -0.144 4.206 4.350 0.000 0.000 0.193 252 E C 1.033 177.632 176.600 -0.001 0.000 0.988 252 E CA 1.376 57.779 56.400 0.004 0.000 0.804 252 E CB -0.124 29.590 29.700 0.023 0.000 0.745 252 E HN 0.815 nan 8.360 nan 0.000 0.458 253 D N -0.013 120.389 120.400 0.003 0.000 2.332 253 D HA -0.084 4.556 4.640 0.000 0.000 0.244 253 D C -0.015 176.272 176.300 -0.023 0.000 1.136 253 D CA 0.087 54.084 54.000 -0.004 0.000 0.884 253 D CB -0.327 40.476 40.800 0.005 0.000 0.906 253 D HN 0.038 nan 8.370 nan 0.000 0.520 254 N N -1.169 117.511 118.700 -0.033 0.000 2.965 254 N HA -0.170 4.570 4.740 0.000 0.000 0.232 254 N C -0.610 174.833 175.510 -0.111 0.000 0.913 254 N CA 0.861 53.875 53.050 -0.060 0.000 0.981 254 N CB -1.839 36.618 38.487 -0.051 0.000 1.077 254 N HN 0.206 nan 8.380 nan 0.000 0.589 255 S N 0.550 116.171 115.700 -0.132 0.000 2.579 255 S HA 0.410 4.880 4.470 0.000 0.000 0.275 255 S C 0.619 174.949 174.600 -0.449 0.000 1.345 255 S CA -0.234 57.774 58.200 -0.320 0.000 1.031 255 S CB 2.052 65.075 63.200 -0.296 0.000 0.892 255 S HN 0.152 nan 8.310 nan 0.000 0.529 256 V N 2.695 122.219 119.914 -0.650 0.000 2.709 256 V HA 0.529 4.649 4.120 0.000 0.000 0.308 256 V C -1.394 174.311 176.094 -0.648 0.000 1.062 256 V CA -0.675 61.352 62.300 -0.455 0.000 0.901 256 V CB 1.333 33.015 31.823 -0.235 0.000 1.003 256 V HN 0.874 nan 8.190 nan 0.000 0.425 257 Y N 0.912 121.193 120.300 -0.032 0.000 2.553 257 Y HA 0.724 5.274 4.550 0.000 0.000 0.347 257 Y C 0.300 176.184 175.900 -0.028 0.000 1.019 257 Y CA -0.718 57.365 58.100 -0.029 0.000 1.032 257 Y CB 2.658 41.099 38.460 -0.031 0.000 1.284 257 Y HN 0.551 nan 8.280 nan 0.000 0.466 258 S N 0.875 116.655 115.700 0.134 0.000 2.568 258 S HA 0.959 5.429 4.470 0.000 0.000 0.293 258 S C -1.022 173.603 174.600 0.042 0.000 1.089 258 S CA -0.699 57.535 58.200 0.057 0.000 0.945 258 S CB 2.022 65.235 63.200 0.022 0.000 1.077 258 S HN 0.855 nan 8.310 nan 0.000 0.485 259 A N 0.741 123.565 122.820 0.008 0.000 2.540 259 A HA 0.604 4.924 4.320 0.000 0.000 0.291 259 A C -0.509 177.022 177.584 -0.089 0.000 1.083 259 A CA -0.603 51.424 52.037 -0.016 0.000 0.650 259 A CB 0.305 19.312 19.000 0.012 0.000 1.292 259 A HN 0.642 nan 8.150 nan 0.000 0.435 260 D N -0.893 119.410 120.400 -0.162 0.000 2.194 260 D HA 0.124 4.764 4.640 0.000 0.000 0.204 260 D C -0.436 175.389 176.300 -0.792 0.000 0.964 260 D CA 2.048 55.757 54.000 -0.484 0.000 0.846 260 D CB 0.103 40.556 40.800 -0.579 0.000 0.962 260 D HN 0.479 nan 8.370 nan 0.000 0.490 261 Y N -1.232 119.088 120.300 0.035 0.000 2.615 261 Y HA 0.437 4.987 4.550 0.000 0.000 0.341 261 Y C -0.485 175.430 175.900 0.025 0.000 1.089 261 Y CA -1.155 56.981 58.100 0.059 0.000 1.049 261 Y CB 2.164 40.658 38.460 0.057 0.000 1.296 261 Y HN -0.379 nan 8.280 nan 0.000 0.470 262 V N 2.844 122.890 119.914 0.220 0.000 2.735 262 V HA 0.721 4.841 4.120 0.000 0.000 0.310 262 V C -1.463 174.652 176.094 0.035 0.000 1.061 262 V CA -0.795 61.550 62.300 0.075 0.000 0.913 262 V CB 1.886 33.714 31.823 0.009 0.000 1.005 262 V HN 0.765 nan 8.190 nan 0.000 0.428 263 M N 7.168 126.750 119.600 -0.031 0.000 2.085 263 M HA 0.585 5.065 4.480 0.000 0.000 0.309 263 M C -1.527 174.714 176.300 -0.098 0.000 0.947 263 M CA -0.184 55.076 55.300 -0.068 0.000 0.918 263 M CB 1.383 33.939 32.600 -0.073 0.000 1.504 263 M HN 0.359 nan 8.290 nan 0.000 0.420 264 V N 4.716 124.525 119.914 -0.176 0.000 2.368 264 V HA 0.369 4.489 4.120 0.000 0.000 0.266 264 V C 0.660 176.777 176.094 0.039 0.000 1.045 264 V CA 0.144 62.394 62.300 -0.085 0.000 0.899 264 V CB 0.593 32.339 31.823 -0.129 0.000 1.006 264 V HN 0.999 nan 8.190 nan 0.000 0.470 265 S N 3.252 118.980 115.700 0.048 0.000 2.593 265 S HA 0.407 4.877 4.470 0.000 0.000 0.236 265 S C 0.751 175.435 174.600 0.140 0.000 0.991 265 S CA 0.195 58.448 58.200 0.089 0.000 0.963 265 S CB 0.356 63.578 63.200 0.037 0.000 0.865 265 S HN 0.900 nan 8.310 nan 0.000 0.488 266 A N 2.482 125.378 122.820 0.127 0.000 2.466 266 A HA 0.558 4.878 4.320 0.000 0.000 0.238 266 A C 0.869 178.535 177.584 0.137 0.000 1.074 266 A CA 0.127 52.221 52.037 0.094 0.000 0.774 266 A CB -0.119 18.916 19.000 0.059 0.000 1.015 266 A HN 0.993 nan 8.150 nan 0.000 0.498 267 S N 1.113 116.861 115.700 0.080 0.000 2.580 267 S HA 0.115 4.586 4.470 0.000 0.000 0.266 267 S C 1.067 175.514 174.600 -0.256 0.000 1.354 267 S CA 0.216 58.426 58.200 0.017 0.000 1.008 267 S CB 0.290 63.557 63.200 0.112 0.000 0.898 267 S HN 1.373 nan 8.310 nan 0.000 0.555 268 L N 2.678 123.552 121.223 -0.583 0.000 2.079 268 L HA 0.138 4.478 4.340 0.000 0.000 0.210 268 L C 2.317 179.048 176.870 -0.231 0.000 1.081 268 L CA 2.435 56.909 54.840 -0.610 0.000 0.752 268 L CB -1.495 40.309 42.059 -0.425 0.000 0.896 268 L HN 0.972 nan 8.230 nan 0.000 0.433 269 G N -1.117 107.635 108.800 -0.079 0.000 2.418 269 G HA2 -0.193 3.768 3.960 0.000 0.000 0.217 269 G HA3 -0.193 3.768 3.960 0.000 0.000 0.217 269 G C 1.516 176.420 174.900 0.005 0.000 1.158 269 G CA 1.016 46.128 45.100 0.021 0.000 0.771 269 G HN 0.336 nan 8.290 nan 0.000 0.545 270 V N 1.010 120.920 119.914 -0.006 0.000 2.358 270 V HA -0.105 4.015 4.120 0.000 0.000 0.246 270 V C 2.901 178.995 176.094 -0.001 0.000 1.047 270 V CA 1.375 63.679 62.300 0.007 0.000 1.035 270 V CB -0.391 31.440 31.823 0.012 0.000 0.658 270 V HN 0.351 nan 8.190 nan 0.000 0.452 271 L N -0.549 120.642 121.223 -0.053 0.000 2.131 271 L HA -0.228 4.112 4.340 0.000 0.000 0.210 271 L C 2.595 179.377 176.870 -0.146 0.000 1.092 271 L CA 1.514 56.317 54.840 -0.062 0.000 0.759 271 L CB -0.630 41.322 42.059 -0.179 0.000 0.903 271 L HN 0.392 nan 8.230 nan 0.000 0.435 272 Q N -0.392 119.291 119.800 -0.195 0.000 2.224 272 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 272 Q C 2.255 178.335 176.000 0.133 0.000 0.970 272 Q CA 1.575 57.243 55.803 -0.225 0.000 0.865 272 Q CB -0.017 28.649 28.738 -0.120 0.000 0.922 272 Q HN 0.564 nan 8.270 nan 0.000 0.445 273 S N -0.469 115.280 115.700 0.083 0.000 2.593 273 S HA -0.036 4.434 4.470 0.000 0.000 0.217 273 S C 0.326 174.986 174.600 0.101 0.000 0.966 273 S CA 0.345 58.606 58.200 0.101 0.000 0.914 273 S CB 0.332 63.558 63.200 0.043 0.000 0.776 273 S HN 0.242 nan 8.310 nan 0.000 0.523 274 D N -0.506 119.967 120.400 0.120 0.000 3.076 274 D HA -0.130 4.510 4.640 0.000 0.000 0.218 274 D C 0.568 176.908 176.300 0.065 0.000 1.156 274 D CA 0.832 54.899 54.000 0.112 0.000 0.921 274 D CB -1.569 39.294 40.800 0.105 0.000 1.113 274 D HN 0.492 nan 8.370 nan 0.000 0.418 275 L N 0.477 121.729 121.223 0.048 0.000 2.017 275 L HA 0.084 4.424 4.340 0.000 0.000 0.208 275 L C 0.900 177.771 176.870 0.001 0.000 1.073 275 L CA 1.673 56.528 54.840 0.025 0.000 0.745 275 L CB -0.161 41.919 42.059 0.035 0.000 0.894 275 L HN 0.197 nan 8.230 nan 0.000 0.432 276 I N 1.838 122.403 120.570 -0.008 0.000 2.312 276 I HA 0.159 4.329 4.170 0.000 0.000 0.291 276 I C -0.156 175.861 176.117 -0.167 0.000 1.031 276 I CA -0.415 60.797 61.300 -0.145 0.000 1.293 276 I CB 0.761 38.617 38.000 -0.241 0.000 1.403 276 I HN 0.188 nan 8.210 nan 0.000 0.484 277 Q N 6.164 125.855 119.800 -0.181 0.000 2.274 277 Q HA 0.421 4.761 4.340 0.000 0.000 0.256 277 Q C -0.920 174.960 176.000 -0.199 0.000 0.927 277 Q CA -0.304 55.455 55.803 -0.075 0.000 0.939 277 Q CB 1.729 30.443 28.738 -0.040 0.000 1.201 277 Q HN 0.388 nan 8.270 nan 0.000 0.426 278 F N 1.646 121.643 119.950 0.079 0.000 2.404 278 F HA 0.375 4.902 4.527 0.000 0.000 0.339 278 F C 0.641 176.512 175.800 0.118 0.000 1.105 278 F CA -0.334 57.759 58.000 0.155 0.000 1.087 278 F CB 1.268 40.380 39.000 0.186 0.000 1.143 278 F HN 0.093 nan 8.300 nan 0.000 0.491 279 K N 4.959 125.499 120.400 0.233 0.000 2.578 279 K HA 0.317 4.637 4.320 0.000 0.000 0.250 279 K C -2.757 173.598 176.600 -0.409 0.000 0.955 279 K CA -1.881 54.389 56.287 -0.028 0.000 0.825 279 K CB 2.325 34.793 32.500 -0.054 0.000 1.151 279 K HN 0.228 nan 8.250 nan 0.000 0.432 280 P HA 0.044 nan 4.420 nan 0.000 0.273 280 P C -0.709 176.638 177.300 0.079 0.000 1.250 280 P CA -0.360 62.633 63.100 -0.179 0.000 0.793 280 P CB 0.777 32.370 31.700 -0.178 0.000 1.011 281 K N 0.402 120.854 120.400 0.086 0.000 2.469 281 K HA 0.108 4.428 4.320 0.000 0.000 0.274 281 K C 0.463 177.117 176.600 0.091 0.000 0.983 281 K CA -0.143 56.219 56.287 0.126 0.000 0.974 281 K CB -0.185 32.347 32.500 0.053 0.000 0.913 281 K HN 0.370 nan 8.250 nan 0.000 0.493 282 L N 3.904 125.123 121.223 -0.007 0.000 2.499 282 L HA 0.049 4.389 4.340 0.000 0.000 0.281 282 L C -1.826 174.876 176.870 -0.280 0.000 1.234 282 L CA -1.648 53.055 54.840 -0.227 0.000 0.839 282 L CB -0.242 41.538 42.059 -0.466 0.000 1.104 282 L HN 0.411 nan 8.230 nan 0.000 0.500 283 P HA 0.058 nan 4.420 nan 0.000 0.272 283 P C 0.592 177.574 177.300 -0.530 0.000 1.230 283 P CA -0.201 62.597 63.100 -0.503 0.000 0.788 283 P CB 0.531 31.712 31.700 -0.864 0.000 0.949 284 T N 0.296 114.693 114.554 -0.262 0.000 2.720 284 T HA -0.151 4.199 4.350 0.000 0.000 0.268 284 T C 1.479 176.114 174.700 -0.107 0.000 1.037 284 T CA 1.451 63.472 62.100 -0.131 0.000 1.144 284 T CB -0.570 68.296 68.868 -0.003 0.000 0.864 284 T HN 0.623 nan 8.240 nan 0.000 0.444 285 W N 2.272 123.551 121.300 -0.034 0.000 2.374 285 W HA -0.047 4.613 4.660 0.000 0.000 0.288 285 W C 1.946 178.398 176.519 -0.111 0.000 1.218 285 W CA 1.136 58.447 57.345 -0.055 0.000 1.245 285 W CB -0.747 28.682 29.460 -0.052 0.000 1.126 285 W HN 0.180 nan 8.180 nan 0.000 0.545 286 K N 1.755 121.701 120.400 -0.758 0.000 2.076 286 K HA -0.071 4.249 4.320 0.000 0.000 0.204 286 K C 1.938 178.280 176.600 -0.430 0.000 1.051 286 K CA 2.039 57.861 56.287 -0.774 0.000 0.949 286 K CB -0.796 30.886 32.500 -1.363 0.000 0.726 286 K HN 0.017 nan 8.250 nan 0.000 0.443 287 V N 1.718 121.423 119.914 -0.348 0.000 2.287 287 V HA -0.245 3.875 4.120 0.000 0.000 0.248 287 V C 2.427 178.536 176.094 0.025 0.000 1.053 287 V CA 2.156 64.378 62.300 -0.131 0.000 1.027 287 V CB -0.502 31.304 31.823 -0.030 0.000 0.646 287 V HN 0.333 nan 8.190 nan 0.000 0.447 288 R N 0.033 120.546 120.500 0.021 0.000 2.081 288 R HA -0.125 4.215 4.340 0.000 0.000 0.235 288 R C 2.461 178.792 176.300 0.051 0.000 1.131 288 R CA 1.452 57.602 56.100 0.084 0.000 0.960 288 R CB -0.655 29.693 30.300 0.079 0.000 0.856 288 R HN 0.543 nan 8.270 nan 0.000 0.436 289 A N 1.505 124.317 122.820 -0.013 0.000 1.908 289 A HA -0.169 4.151 4.320 0.000 0.000 0.218 289 A C 2.179 179.700 177.584 -0.107 0.000 1.181 289 A CA 1.303 53.311 52.037 -0.049 0.000 0.627 289 A CB -0.532 18.406 19.000 -0.104 0.000 0.818 289 A HN 0.185 nan 8.150 nan 0.000 0.445 290 I N -2.057 118.380 120.570 -0.222 0.000 2.163 290 I HA -0.301 3.869 4.170 0.000 0.000 0.243 290 I C 2.259 178.188 176.117 -0.314 0.000 1.085 290 I CA 1.609 62.697 61.300 -0.354 0.000 1.347 290 I CB -0.369 37.299 38.000 -0.553 0.000 1.044 290 I HN 0.437 nan 8.210 nan 0.000 0.408 291 Y N 0.351 120.628 120.300 -0.038 0.000 2.516 291 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 291 Y C 2.538 178.449 175.900 0.018 0.000 1.131 291 Y CA 0.606 58.702 58.100 -0.006 0.000 1.281 291 Y CB -0.172 38.281 38.460 -0.011 0.000 1.013 291 Y HN 0.206 nan 8.280 nan 0.000 0.554 292 Q N -0.881 119.003 119.800 0.139 0.000 2.245 292 Q HA -0.061 4.279 4.340 0.000 0.000 0.201 292 Q C 0.135 176.182 176.000 0.079 0.000 0.955 292 Q CA 0.380 56.246 55.803 0.105 0.000 0.870 292 Q CB 0.092 28.890 28.738 0.099 0.000 0.945 292 Q HN 0.297 nan 8.270 nan 0.000 0.461 293 F N 1.461 121.370 119.950 -0.068 0.000 2.380 293 F HA 0.073 4.600 4.527 0.000 0.000 0.325 293 F C 0.040 175.807 175.800 -0.055 0.000 1.136 293 F CA -0.498 57.442 58.000 -0.099 0.000 1.171 293 F CB 0.850 39.766 39.000 -0.140 0.000 1.230 293 F HN -0.126 nan 8.300 nan 0.000 0.554 294 D N 3.469 123.718 120.400 -0.251 0.000 2.177 294 D HA 0.271 4.911 4.640 0.000 0.000 0.247 294 D C -0.751 175.575 176.300 0.044 0.000 1.063 294 D CA -0.215 53.734 54.000 -0.085 0.000 0.867 294 D CB 1.680 42.386 40.800 -0.157 0.000 1.168 294 D HN 0.351 nan 8.370 nan 0.000 0.445 295 M N 2.524 122.154 119.600 0.051 0.000 2.066 295 M HA 0.547 5.027 4.480 0.000 0.000 0.340 295 M C -0.825 175.475 176.300 -0.000 0.000 1.053 295 M CA -0.392 54.943 55.300 0.059 0.000 0.983 295 M CB 0.914 33.557 32.600 0.072 0.000 1.520 295 M HN 0.371 nan 8.290 nan 0.000 0.428 296 A N 4.204 126.982 122.820 -0.069 0.000 2.246 296 A HA 0.849 5.169 4.320 0.000 0.000 0.291 296 A C -0.959 176.475 177.584 -0.250 0.000 1.103 296 A CA -0.668 51.271 52.037 -0.165 0.000 0.844 296 A CB 0.788 19.673 19.000 -0.191 0.000 1.136 296 A HN 0.735 nan 8.150 nan 0.000 0.500 297 V N -0.419 119.365 119.914 -0.216 0.000 2.709 297 V HA 0.450 4.571 4.120 0.000 0.000 0.308 297 V C -1.322 174.734 176.094 -0.064 0.000 1.062 297 V CA -0.317 61.904 62.300 -0.131 0.000 0.901 297 V CB 1.383 33.181 31.823 -0.041 0.000 1.003 297 V HN 0.793 nan 8.190 nan 0.000 0.425 298 Y N 2.239 122.427 120.300 -0.185 0.000 2.327 298 Y HA 0.596 5.146 4.550 0.000 0.000 0.325 298 Y C -0.091 175.872 175.900 0.104 0.000 0.999 298 Y CA -0.187 57.892 58.100 -0.035 0.000 1.195 298 Y CB 1.811 40.242 38.460 -0.048 0.000 1.132 298 Y HN 0.683 nan 8.280 nan 0.000 0.455 299 T N 6.669 121.244 114.554 0.036 0.000 2.743 299 T HA 0.332 4.682 4.350 0.000 0.000 0.292 299 T C -0.660 174.041 174.700 0.002 0.000 0.972 299 T CA -0.802 61.370 62.100 0.120 0.000 0.967 299 T CB 0.485 69.404 68.868 0.085 0.000 0.926 299 T HN 0.473 nan 8.240 nan 0.000 0.459 300 K N 3.747 124.223 120.400 0.126 0.000 2.266 300 K HA 0.396 4.716 4.320 0.000 0.000 0.274 300 K C -0.418 176.112 176.600 -0.117 0.000 1.090 300 K CA -0.324 55.950 56.287 -0.023 0.000 0.925 300 K CB 0.728 33.337 32.500 0.182 0.000 1.225 300 K HN 0.561 nan 8.250 nan 0.000 0.458 301 I N 4.387 124.832 120.570 -0.209 0.000 2.291 301 I HA 0.177 4.347 4.170 0.000 0.000 0.292 301 I C -0.271 175.690 176.117 -0.260 0.000 1.064 301 I CA -0.506 60.709 61.300 -0.141 0.000 1.269 301 I CB 0.112 38.058 38.000 -0.090 0.000 1.418 301 I HN 0.316 nan 8.210 nan 0.000 0.485 302 F N 6.667 126.486 119.950 -0.219 0.000 2.379 302 F HA 0.579 5.106 4.527 0.000 0.000 0.332 302 F C 0.057 175.689 175.800 -0.279 0.000 1.096 302 F CA -0.452 57.362 58.000 -0.311 0.000 1.105 302 F CB 1.061 39.577 39.000 -0.807 0.000 1.189 302 F HN 0.186 nan 8.300 nan 0.000 0.515 303 L N 2.462 123.808 121.223 0.205 0.000 2.408 303 L HA 0.499 4.840 4.340 0.000 0.000 0.268 303 L C -0.846 176.178 176.870 0.257 0.000 0.986 303 L CA -0.929 54.024 54.840 0.189 0.000 0.820 303 L CB 2.252 44.376 42.059 0.108 0.000 1.303 303 L HN 0.446 nan 8.230 nan 0.000 0.411 304 K N 2.161 122.614 120.400 0.089 0.000 2.221 304 K HA 0.743 5.064 4.320 0.000 0.000 0.258 304 K C -1.646 174.765 176.600 -0.315 0.000 0.944 304 K CA -0.088 56.202 56.287 0.005 0.000 0.823 304 K CB 1.053 33.475 32.500 -0.129 0.000 1.113 304 K HN 0.273 nan 8.250 nan 0.000 0.431 305 F N 4.201 124.323 119.950 0.288 0.000 2.561 305 F HA 0.434 4.961 4.527 0.000 0.000 0.321 305 F C -1.450 174.466 175.800 0.193 0.000 1.065 305 F CA -2.118 56.054 58.000 0.286 0.000 0.934 305 F CB 2.097 41.378 39.000 0.468 0.000 1.215 305 F HN 0.514 nan 8.300 nan 0.000 0.471 306 P HA -0.010 nan 4.420 nan 0.000 0.236 306 P C -0.663 176.736 177.300 0.165 0.000 1.177 306 P CA 0.867 64.080 63.100 0.188 0.000 0.773 306 P CB 0.406 32.190 31.700 0.139 0.000 0.878 307 R N -2.029 118.602 120.500 0.220 0.000 2.663 307 R HA 0.490 4.830 4.340 0.000 0.000 0.267 307 R C -1.108 175.158 176.300 -0.056 0.000 1.038 307 R CA -1.058 55.081 56.100 0.064 0.000 0.886 307 R CB 0.996 31.308 30.300 0.021 0.000 1.249 307 R HN -0.332 nan 8.270 nan 0.000 0.463 308 K N 1.388 121.546 120.400 -0.404 0.000 2.298 308 K HA 0.219 4.539 4.320 0.000 0.000 0.280 308 K C -0.407 175.598 176.600 -0.992 0.000 1.032 308 K CA -0.124 55.433 56.287 -1.216 0.000 0.958 308 K CB 0.392 32.126 32.500 -1.277 0.000 0.978 308 K HN 0.634 nan 8.250 nan 0.000 0.472 309 F N -1.021 118.245 119.950 -1.139 0.000 2.899 309 F HA 0.290 4.817 4.527 0.000 0.000 0.337 309 F C -0.516 174.792 175.800 -0.820 0.000 1.129 309 F CA -1.336 56.237 58.000 -0.711 0.000 1.128 309 F CB -0.388 38.315 39.000 -0.496 0.000 1.154 309 F HN 0.457 nan 8.300 nan 0.000 0.531 310 W N 1.410 122.001 121.300 -1.182 0.000 2.485 310 W HA 0.889 5.549 4.660 0.000 0.000 0.364 310 W C -2.854 173.315 176.519 -0.583 0.000 1.171 310 W CA -2.793 53.879 57.345 -1.123 0.000 1.304 310 W CB -0.673 28.106 29.460 -1.134 0.000 1.335 310 W HN -0.322 nan 8.180 nan 0.000 0.643 311 P HA 0.220 nan 4.420 nan 0.000 0.275 311 P C -1.030 176.231 177.300 -0.065 0.000 1.228 311 P CA -0.172 62.851 63.100 -0.129 0.000 0.786 311 P CB 0.956 32.633 31.700 -0.039 0.000 0.927 312 E N 0.545 120.680 120.200 -0.108 0.000 2.317 312 E HA 0.694 5.044 4.350 0.000 0.000 0.270 312 E C -0.237 176.306 176.600 -0.095 0.000 0.885 312 E CA -0.847 55.508 56.400 -0.076 0.000 0.760 312 E CB 2.214 31.852 29.700 -0.103 0.000 1.227 312 E HN 0.680 nan 8.360 nan 0.000 0.434 313 G N 1.651 110.389 108.800 -0.105 0.000 2.340 313 G HA2 -0.071 3.889 3.960 0.000 0.000 0.282 313 G HA3 -0.071 3.889 3.960 0.000 0.000 0.282 313 G C -1.299 173.504 174.900 -0.161 0.000 1.312 313 G CA -1.064 43.967 45.100 -0.116 0.000 0.942 313 G HN 0.383 nan 8.290 nan 0.000 0.495 314 K N 0.592 120.880 120.400 -0.187 0.000 2.447 314 K HA 0.416 4.737 4.320 0.000 0.000 0.281 314 K C 1.401 177.730 176.600 -0.452 0.000 1.031 314 K CA 1.288 57.380 56.287 -0.325 0.000 1.019 314 K CB 0.051 32.373 32.500 -0.296 0.000 0.918 314 K HN 2.267 nan 8.250 nan 0.000 0.476 315 G N 3.950 112.372 108.800 -0.630 0.000 2.155 315 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 315 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 315 G C 0.674 175.517 174.900 -0.094 0.000 0.983 315 G CA 0.190 44.993 45.100 -0.495 0.000 0.676 315 G HN 0.668 nan 8.290 nan 0.000 0.528 316 R N 0.161 120.593 120.500 -0.114 0.000 2.300 316 R HA 0.193 4.534 4.340 0.000 0.000 0.199 316 R C 1.945 178.239 176.300 -0.011 0.000 0.920 316 R CA 0.778 56.861 56.100 -0.029 0.000 1.046 316 R CB -0.296 29.968 30.300 -0.061 0.000 0.984 316 R HN 0.744 nan 8.270 nan 0.000 0.493 317 E N 0.032 120.141 120.200 -0.151 0.000 2.097 317 E HA -0.132 4.218 4.350 0.000 0.000 0.196 317 E C -0.556 175.746 176.600 -0.496 0.000 1.000 317 E CA 1.060 57.195 56.400 -0.442 0.000 0.804 317 E CB 0.130 29.381 29.700 -0.748 0.000 0.740 317 E HN 0.092 nan 8.360 nan 0.000 0.454 318 F N -0.036 120.030 119.950 0.192 0.000 2.469 318 F HA 0.393 4.921 4.527 0.000 0.000 0.332 318 F C -0.407 175.651 175.800 0.429 0.000 1.103 318 F CA -1.200 56.962 58.000 0.269 0.000 0.979 318 F CB 1.445 40.627 39.000 0.304 0.000 1.137 318 F HN -0.089 nan 8.300 nan 0.000 0.463 319 F N 1.076 121.246 119.950 0.366 0.000 2.631 319 F HA 0.825 5.352 4.527 0.000 0.000 0.308 319 F C -2.085 173.947 175.800 0.385 0.000 1.097 319 F CA -1.409 56.798 58.000 0.345 0.000 0.952 319 F CB 1.262 40.486 39.000 0.372 0.000 1.307 319 F HN 0.163 nan 8.300 nan 0.000 0.450 320 L N 2.239 123.752 121.223 0.483 0.000 2.330 320 L HA 0.477 4.817 4.340 0.000 0.000 0.271 320 L C -1.522 175.670 176.870 0.537 0.000 1.013 320 L CA -1.232 53.844 54.840 0.394 0.000 0.816 320 L CB 2.107 44.298 42.059 0.220 0.000 1.287 320 L HN 0.732 nan 8.230 nan 0.000 0.435 321 Y N 1.429 121.935 120.300 0.343 0.000 2.356 321 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 321 Y C 0.131 176.178 175.900 0.245 0.000 0.958 321 Y CA -1.291 56.990 58.100 0.302 0.000 1.196 321 Y CB 1.564 40.221 38.460 0.328 0.000 1.137 321 Y HN 0.579 nan 8.280 nan 0.000 0.485 322 A N 5.051 127.786 122.820 -0.142 0.000 3.063 322 A HA 0.290 4.610 4.320 0.000 0.000 0.263 322 A C 0.586 177.949 177.584 -0.369 0.000 1.736 322 A CA 0.089 52.046 52.037 -0.134 0.000 1.408 322 A CB -0.997 18.081 19.000 0.130 0.000 1.108 322 A HN 0.652 nan 8.150 nan 0.000 0.621 323 S N 0.573 116.002 115.700 -0.452 0.000 2.579 323 S HA 0.178 4.648 4.470 0.000 0.000 0.275 323 S C 1.631 176.178 174.600 -0.088 0.000 1.345 323 S CA 0.149 58.179 58.200 -0.283 0.000 1.031 323 S CB 0.491 63.729 63.200 0.064 0.000 0.892 323 S HN 1.082 nan 8.310 nan 0.000 0.529 324 S N 2.954 118.629 115.700 -0.040 0.000 2.561 324 S HA 0.054 4.524 4.470 0.000 0.000 0.225 324 S C 0.719 175.311 174.600 -0.013 0.000 0.977 324 S CA -0.020 58.172 58.200 -0.014 0.000 0.926 324 S CB -0.204 62.994 63.200 -0.003 0.000 0.769 324 S HN 0.722 nan 8.310 nan 0.000 0.533 325 R N 1.943 122.434 120.500 -0.016 0.000 2.215 325 R HA 0.332 4.672 4.340 0.000 0.000 0.336 325 R C -0.175 176.133 176.300 0.014 0.000 0.996 325 R CA -0.742 55.343 56.100 -0.025 0.000 0.847 325 R CB 0.607 30.837 30.300 -0.116 0.000 1.127 325 R HN 0.235 nan 8.270 nan 0.000 0.465 326 R N 2.828 123.335 120.500 0.013 0.000 2.537 326 R HA -0.046 4.294 4.340 0.000 0.000 0.281 326 R C 0.566 176.847 176.300 -0.032 0.000 0.988 326 R CA 1.919 58.028 56.100 0.015 0.000 1.077 326 R CB 0.160 30.497 30.300 0.062 0.000 0.932 326 R HN 1.008 nan 8.270 nan 0.000 0.409 327 G N 3.003 111.664 108.800 -0.232 0.000 2.168 327 G HA2 -0.339 3.621 3.960 0.000 0.000 0.263 327 G HA3 -0.339 3.621 3.960 0.000 0.000 0.263 327 G C -0.389 174.289 174.900 -0.370 0.000 0.977 327 G CA 0.444 45.174 45.100 -0.617 0.000 0.659 327 G HN 0.706 nan 8.290 nan 0.000 0.533 328 Y N 1.095 121.231 120.300 -0.273 0.000 2.539 328 Y HA 0.446 4.996 4.550 0.000 0.000 0.352 328 Y C 1.109 176.976 175.900 -0.056 0.000 1.004 328 Y CA -0.855 57.124 58.100 -0.202 0.000 1.278 328 Y CB -0.514 37.942 38.460 -0.007 0.000 1.136 328 Y HN 0.355 nan 8.280 nan 0.000 0.528 329 Y N 2.999 123.062 120.300 -0.395 0.000 2.967 329 Y HA -0.331 4.219 4.550 0.000 0.000 0.208 329 Y C 1.561 177.435 175.900 -0.044 0.000 1.214 329 Y CA 0.525 58.429 58.100 -0.327 0.000 0.915 329 Y CB -1.088 37.181 38.460 -0.318 0.000 1.218 329 Y HN 0.840 nan 8.280 nan 0.000 0.472 330 G N -0.629 108.105 108.800 -0.110 0.000 2.545 330 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 330 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 330 G C 0.201 175.129 174.900 0.047 0.000 1.144 330 G CA 0.584 45.694 45.100 0.016 0.000 0.813 330 G HN 0.196 nan 8.290 nan 0.000 0.531 331 V N 0.854 120.636 119.914 -0.219 0.000 2.357 331 V HA 0.497 4.617 4.120 0.000 0.000 0.284 331 V C -1.105 174.707 176.094 -0.470 0.000 1.018 331 V CA -0.992 61.154 62.300 -0.257 0.000 0.841 331 V CB 0.784 32.343 31.823 -0.440 0.000 0.991 331 V HN 0.280 nan 8.190 nan 0.000 0.437 332 W N 2.875 123.935 121.300 -0.400 0.000 2.639 332 W HA 0.756 5.416 4.660 0.000 0.000 0.347 332 W C 0.022 176.164 176.519 -0.628 0.000 1.067 332 W CA -0.410 56.498 57.345 -0.730 0.000 1.218 332 W CB 1.593 30.028 29.460 -1.708 0.000 1.393 332 W HN 0.496 nan 8.180 nan 0.000 0.557 333 Q N 1.902 121.514 119.800 -0.314 0.000 2.345 333 Q HA 0.414 4.754 4.340 0.000 0.000 0.275 333 Q C -1.407 174.200 176.000 -0.655 0.000 1.063 333 Q CA -0.771 54.779 55.803 -0.421 0.000 0.819 333 Q CB 2.343 30.902 28.738 -0.298 0.000 1.356 333 Q HN 0.530 nan 8.270 nan 0.000 0.418 334 E N 1.769 121.554 120.200 -0.690 0.000 2.256 334 E HA 0.385 4.735 4.350 0.000 0.000 0.267 334 E C -1.354 174.790 176.600 -0.760 0.000 0.892 334 E CA -0.644 55.376 56.400 -0.633 0.000 0.775 334 E CB 0.885 30.388 29.700 -0.328 0.000 1.207 334 E HN 0.516 nan 8.360 nan 0.000 0.420 335 F N 1.582 121.503 119.950 -0.049 0.000 2.983 335 F HA 0.197 4.724 4.527 0.000 0.000 0.307 335 F C 1.161 176.889 175.800 -0.120 0.000 1.218 335 F CA -0.462 57.455 58.000 -0.139 0.000 1.323 335 F CB 0.207 39.219 39.000 0.020 0.000 0.989 335 F HN 0.664 nan 8.300 nan 0.000 0.509 336 E N 0.182 120.380 120.200 -0.005 0.000 2.160 336 E HA -0.230 4.121 4.350 0.000 0.000 0.195 336 E C 1.443 177.966 176.600 -0.128 0.000 0.991 336 E CA 1.381 57.768 56.400 -0.022 0.000 0.810 336 E CB -0.120 29.548 29.700 -0.054 0.000 0.742 336 E HN 0.488 nan 8.360 nan 0.000 0.466 337 K N 0.265 120.485 120.400 -0.301 0.000 2.078 337 K HA -0.022 4.298 4.320 0.000 0.000 0.203 337 K C 2.312 178.547 176.600 -0.609 0.000 1.043 337 K CA 1.030 57.002 56.287 -0.525 0.000 0.960 337 K CB 0.059 31.981 32.500 -0.964 0.000 0.761 337 K HN -0.015 nan 8.250 nan 0.000 0.448 338 Q N -0.175 119.213 119.800 -0.687 0.000 2.046 338 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 338 Q C 0.114 175.778 176.000 -0.561 0.000 0.975 338 Q CA 1.478 56.846 55.803 -0.725 0.000 0.836 338 Q CB 0.097 28.152 28.738 -1.138 0.000 0.896 338 Q HN 0.366 nan 8.270 nan 0.000 0.428 339 Y N -0.402 119.931 120.300 0.055 0.000 2.562 339 Y HA 0.263 4.814 4.550 0.000 0.000 0.363 339 Y C -1.753 174.206 175.900 0.098 0.000 0.991 339 Y CA -2.178 55.963 58.100 0.068 0.000 1.121 339 Y CB 0.884 39.368 38.460 0.041 0.000 1.159 339 Y HN 0.118 nan 8.280 nan 0.000 0.651 340 P HA -0.265 nan 4.420 nan 0.000 0.216 340 P C 1.239 178.613 177.300 0.123 0.000 1.154 340 P CA 1.755 64.920 63.100 0.109 0.000 0.865 340 P CB 0.560 32.294 31.700 0.057 0.000 0.789 341 D N -0.553 119.919 120.400 0.121 0.000 2.312 341 D HA -0.035 4.605 4.640 0.000 0.000 0.211 341 D C 1.934 178.304 176.300 0.116 0.000 0.964 341 D CA 0.905 54.961 54.000 0.093 0.000 0.877 341 D CB -0.375 40.464 40.800 0.064 0.000 0.924 341 D HN 0.027 nan 8.370 nan 0.000 0.515 342 A N 1.157 124.082 122.820 0.175 0.000 1.884 342 A HA -0.266 4.054 4.320 0.000 0.000 0.219 342 A C 1.019 178.764 177.584 0.270 0.000 1.197 342 A CA 1.904 54.067 52.037 0.211 0.000 0.637 342 A CB -0.423 18.683 19.000 0.176 0.000 0.827 342 A HN 0.378 nan 8.150 nan 0.000 0.450 343 N N -2.348 116.578 118.700 0.376 0.000 2.780 343 N HA -0.118 4.622 4.740 0.000 0.000 0.248 343 N C -0.692 175.218 175.510 0.667 0.000 1.102 343 N CA 0.991 54.368 53.050 0.545 0.000 0.697 343 N CB -1.866 36.857 38.487 0.393 0.000 1.028 343 N HN 0.325 nan 8.380 nan 0.000 0.554 344 V N 0.407 120.681 119.914 0.600 0.000 2.769 344 V HA 0.653 4.773 4.120 0.000 0.000 0.312 344 V C 0.586 176.949 176.094 0.449 0.000 1.058 344 V CA -0.703 61.948 62.300 0.586 0.000 0.952 344 V CB 2.581 34.781 31.823 0.629 0.000 1.019 344 V HN 0.131 nan 8.190 nan 0.000 0.445 345 L N 3.451 124.905 121.223 0.385 0.000 2.350 345 L HA 0.669 5.009 4.340 0.000 0.000 0.260 345 L C -1.419 175.623 176.870 0.286 0.000 1.015 345 L CA -0.874 54.056 54.840 0.151 0.000 0.821 345 L CB 2.249 44.372 42.059 0.106 0.000 1.370 345 L HN 0.457 nan 8.230 nan 0.000 0.416 346 L N 2.231 123.504 121.223 0.083 0.000 2.406 346 L HA 0.656 4.996 4.340 0.000 0.000 0.272 346 L C -1.351 175.292 176.870 -0.378 0.000 0.980 346 L CA -0.348 54.395 54.840 -0.162 0.000 0.831 346 L CB 1.846 43.871 42.059 -0.056 0.000 1.253 346 L HN 0.305 nan 8.230 nan 0.000 0.406 347 V N 4.759 124.300 119.914 -0.621 0.000 2.495 347 V HA 0.710 4.830 4.120 0.000 0.000 0.298 347 V C -0.359 175.402 176.094 -0.554 0.000 1.031 347 V CA 0.049 61.721 62.300 -1.047 0.000 0.871 347 V CB 2.167 32.878 31.823 -1.853 0.000 0.988 347 V HN 0.928 nan 8.190 nan 0.000 0.432 348 T N 6.495 120.779 114.554 -0.451 0.000 2.824 348 T HA 0.684 5.034 4.350 0.000 0.000 0.280 348 T C -0.405 174.151 174.700 -0.239 0.000 0.995 348 T CA -0.242 61.681 62.100 -0.294 0.000 1.009 348 T CB 1.401 70.166 68.868 -0.172 0.000 0.955 348 T HN 1.025 nan 8.240 nan 0.000 0.452 349 V N 0.592 120.381 119.914 -0.208 0.000 3.141 349 V HA 1.033 5.153 4.120 0.000 0.000 0.312 349 V C -0.276 175.782 176.094 -0.059 0.000 1.157 349 V CA -0.896 61.337 62.300 -0.112 0.000 1.041 349 V CB 1.853 33.554 31.823 -0.204 0.000 1.071 349 V HN 1.037 nan 8.190 nan 0.000 0.441 350 T N -2.437 112.147 114.554 0.050 0.000 2.754 350 T HA 0.643 4.993 4.350 0.000 0.000 0.296 350 T C -0.041 174.663 174.700 0.007 0.000 1.205 350 T CA 0.498 62.615 62.100 0.029 0.000 1.009 350 T CB 1.422 70.335 68.868 0.074 0.000 1.368 350 T HN 1.627 nan 8.240 nan 0.000 0.509 351 D N 0.351 120.726 120.400 -0.042 0.000 3.574 351 D HA -0.293 4.347 4.640 0.000 0.000 0.153 351 D C 1.217 177.445 176.300 -0.119 0.000 0.965 351 D CA 2.176 56.127 54.000 -0.081 0.000 1.047 351 D CB -0.995 39.797 40.800 -0.012 0.000 0.492 351 D HN 0.932 nan 8.370 nan 0.000 0.492 352 E N -0.340 119.814 120.200 -0.076 0.000 2.097 352 E HA -0.259 4.091 4.350 0.000 0.000 0.196 352 E C 1.849 178.401 176.600 -0.080 0.000 1.000 352 E CA 1.665 58.013 56.400 -0.087 0.000 0.804 352 E CB -0.052 29.625 29.700 -0.038 0.000 0.740 352 E HN 0.351 nan 8.360 nan 0.000 0.454 353 E N -0.034 120.135 120.200 -0.053 0.000 2.106 353 E HA -0.107 4.243 4.350 0.000 0.000 0.192 353 E C 2.255 178.813 176.600 -0.070 0.000 0.984 353 E CA 0.726 57.085 56.400 -0.069 0.000 0.806 353 E CB -0.160 29.462 29.700 -0.130 0.000 0.750 353 E HN 0.132 nan 8.360 nan 0.000 0.458 354 S N 0.771 116.428 115.700 -0.072 0.000 2.370 354 S HA -0.141 4.329 4.470 0.000 0.000 0.226 354 S C 1.899 176.468 174.600 -0.052 0.000 1.033 354 S CA 1.038 59.215 58.200 -0.040 0.000 1.011 354 S CB -0.102 63.074 63.200 -0.040 0.000 0.852 354 S HN 0.252 nan 8.310 nan 0.000 0.457 355 R N 0.656 121.032 120.500 -0.206 0.000 2.092 355 R HA -0.000 4.340 4.340 0.000 0.000 0.231 355 R C 2.584 178.869 176.300 -0.025 0.000 1.119 355 R CA 1.071 56.979 56.100 -0.321 0.000 0.970 355 R CB -0.247 29.620 30.300 -0.722 0.000 0.864 355 R HN 0.324 nan 8.270 nan 0.000 0.440 356 R N 1.201 121.688 120.500 -0.021 0.000 2.066 356 R HA -0.067 4.273 4.340 0.000 0.000 0.232 356 R C 2.163 178.516 176.300 0.089 0.000 1.131 356 R CA 1.343 57.471 56.100 0.046 0.000 0.955 356 R CB -0.174 30.146 30.300 0.033 0.000 0.851 356 R HN 0.141 nan 8.270 nan 0.000 0.432 357 I N 0.876 121.492 120.570 0.076 0.000 2.394 357 I HA -0.201 3.969 4.170 0.000 0.000 0.251 357 I C 1.988 178.186 176.117 0.135 0.000 1.136 357 I CA 1.236 62.600 61.300 0.107 0.000 1.425 357 I CB -0.230 37.822 38.000 0.087 0.000 1.079 357 I HN 0.313 nan 8.210 nan 0.000 0.425 358 E N 0.576 120.879 120.200 0.171 0.000 2.153 358 E HA -0.241 4.109 4.350 0.000 0.000 0.194 358 E C 1.743 178.460 176.600 0.194 0.000 0.988 358 E CA 0.873 57.402 56.400 0.215 0.000 0.811 358 E CB -0.074 29.841 29.700 0.358 0.000 0.746 358 E HN 0.601 nan 8.360 nan 0.000 0.466 359 Q N 0.442 120.366 119.800 0.206 0.000 2.415 359 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 359 Q C 0.536 176.606 176.000 0.117 0.000 0.946 359 Q CA 0.259 56.162 55.803 0.166 0.000 0.951 359 Q CB 0.163 29.013 28.738 0.187 0.000 1.026 359 Q HN 0.327 nan 8.270 nan 0.000 0.510 360 Q N -1.137 118.729 119.800 0.110 0.000 2.587 360 Q HA 0.503 4.843 4.340 0.000 0.000 0.293 360 Q C -0.570 175.481 176.000 0.085 0.000 1.083 360 Q CA -0.942 54.917 55.803 0.093 0.000 0.792 360 Q CB 1.045 29.843 28.738 0.099 0.000 1.484 360 Q HN 0.008 nan 8.270 nan 0.000 0.446 361 S N -0.163 115.582 115.700 0.075 0.000 2.584 361 S HA 0.033 4.503 4.470 0.000 0.000 0.270 361 S C 0.029 174.673 174.600 0.074 0.000 1.346 361 S CA 0.088 58.328 58.200 0.067 0.000 1.018 361 S CB 0.503 63.738 63.200 0.058 0.000 0.899 361 S HN 0.633 nan 8.310 nan 0.000 0.542 362 D N 0.866 121.307 120.400 0.068 0.000 2.219 362 D HA -0.051 4.589 4.640 0.000 0.000 0.205 362 D C 1.801 178.141 176.300 0.066 0.000 0.970 362 D CA 1.012 55.054 54.000 0.070 0.000 0.851 362 D CB -0.112 40.728 40.800 0.067 0.000 0.943 362 D HN 0.625 nan 8.370 nan 0.000 0.488 363 E N 0.442 120.678 120.200 0.060 0.000 2.106 363 E HA -0.170 4.181 4.350 0.000 0.000 0.192 363 E C 1.986 178.622 176.600 0.061 0.000 0.984 363 E CA 0.494 56.927 56.400 0.055 0.000 0.806 363 E CB -0.224 29.505 29.700 0.049 0.000 0.750 363 E HN 0.465 nan 8.360 nan 0.000 0.458 364 Q N 0.412 120.255 119.800 0.070 0.000 2.079 364 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 364 Q C 1.946 178.004 176.000 0.097 0.000 0.974 364 Q CA 1.794 57.646 55.803 0.083 0.000 0.840 364 Q CB 0.031 28.824 28.738 0.090 0.000 0.898 364 Q HN 0.143 nan 8.270 nan 0.000 0.430 365 T N 1.049 115.666 114.554 0.105 0.000 2.684 365 T HA -0.190 4.160 4.350 0.000 0.000 0.267 365 T C 1.628 176.349 174.700 0.036 0.000 1.036 365 T CA 1.557 63.728 62.100 0.119 0.000 1.148 365 T CB -0.202 68.745 68.868 0.131 0.000 0.863 365 T HN 0.295 nan 8.240 nan 0.000 0.436 366 K N 0.954 121.375 120.400 0.036 0.000 2.063 366 K HA -0.086 4.234 4.320 0.000 0.000 0.208 366 K C 2.468 179.077 176.600 0.014 0.000 1.048 366 K CA 1.338 57.636 56.287 0.018 0.000 0.928 366 K CB -0.304 32.219 32.500 0.038 0.000 0.713 366 K HN 0.305 nan 8.250 nan 0.000 0.442 367 A N 1.292 124.134 122.820 0.036 0.000 1.930 367 A HA -0.169 4.151 4.320 0.000 0.000 0.217 367 A C 1.802 179.408 177.584 0.037 0.000 1.175 367 A CA 1.566 53.629 52.037 0.043 0.000 0.627 367 A CB -0.385 18.649 19.000 0.057 0.000 0.815 367 A HN 0.476 nan 8.150 nan 0.000 0.443 368 E N -0.260 119.967 120.200 0.046 0.000 2.077 368 E HA -0.146 4.204 4.350 0.000 0.000 0.193 368 E C 1.834 178.359 176.600 -0.124 0.000 0.989 368 E CA 1.221 57.669 56.400 0.081 0.000 0.800 368 E CB -0.288 29.562 29.700 0.250 0.000 0.746 368 E HN 0.684 nan 8.360 nan 0.000 0.452 369 I N 0.645 121.006 120.570 -0.349 0.000 2.286 369 I HA -0.256 3.914 4.170 0.000 0.000 0.248 369 I C 2.226 178.292 176.117 -0.085 0.000 1.115 369 I CA 0.683 61.734 61.300 -0.415 0.000 1.392 369 I CB -0.088 37.701 38.000 -0.352 0.000 1.065 369 I HN 0.188 nan 8.210 nan 0.000 0.418 370 M N -0.243 119.353 119.600 -0.007 0.000 2.229 370 M HA -0.198 4.282 4.480 0.000 0.000 0.264 370 M C 2.198 178.496 176.300 -0.004 0.000 1.063 370 M CA 1.622 56.944 55.300 0.038 0.000 1.114 370 M CB -1.140 31.493 32.600 0.056 0.000 1.387 370 M HN 0.312 nan 8.290 nan 0.000 0.420 371 Q N -0.644 119.160 119.800 0.007 0.000 2.079 371 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 371 Q C 2.247 178.245 176.000 -0.004 0.000 0.974 371 Q CA 1.287 57.106 55.803 0.026 0.000 0.840 371 Q CB -0.099 28.690 28.738 0.086 0.000 0.898 371 Q HN 0.311 nan 8.270 nan 0.000 0.430 372 V N 1.099 120.988 119.914 -0.042 0.000 2.295 372 V HA -0.260 3.860 4.120 0.000 0.000 0.246 372 V C 2.190 178.099 176.094 -0.307 0.000 1.049 372 V CA 1.507 63.683 62.300 -0.206 0.000 1.024 372 V CB -0.447 31.228 31.823 -0.245 0.000 0.648 372 V HN 0.347 nan 8.190 nan 0.000 0.447 373 L N -0.617 120.496 121.223 -0.184 0.000 2.079 373 L HA -0.202 4.138 4.340 0.000 0.000 0.210 373 L C 2.730 179.561 176.870 -0.065 0.000 1.081 373 L CA 1.699 56.467 54.840 -0.120 0.000 0.752 373 L CB -0.550 41.507 42.059 -0.003 0.000 0.896 373 L HN 0.241 nan 8.230 nan 0.000 0.433 374 R N -0.177 120.271 120.500 -0.086 0.000 2.115 374 R HA -0.115 4.225 4.340 0.000 0.000 0.230 374 R C 2.266 178.539 176.300 -0.044 0.000 1.111 374 R CA 0.965 57.025 56.100 -0.066 0.000 0.976 374 R CB -0.084 30.182 30.300 -0.058 0.000 0.870 374 R HN 0.336 nan 8.270 nan 0.000 0.445 375 K N 0.130 120.494 120.400 -0.060 0.000 2.103 375 K HA -0.015 4.305 4.320 0.000 0.000 0.204 375 K C 2.028 178.589 176.600 -0.066 0.000 1.052 375 K CA 1.184 57.459 56.287 -0.021 0.000 0.945 375 K CB 0.035 32.563 32.500 0.047 0.000 0.722 375 K HN 0.127 nan 8.250 nan 0.000 0.443 376 M N -0.428 119.032 119.600 -0.233 0.000 2.229 376 M HA -0.074 4.406 4.480 0.000 0.000 0.264 376 M C 0.283 176.205 176.300 -0.631 0.000 1.063 376 M CA 1.505 56.510 55.300 -0.491 0.000 1.114 376 M CB 0.195 32.148 32.600 -1.078 0.000 1.387 376 M HN -0.019 nan 8.290 nan 0.000 0.420 377 F N -0.567 119.348 119.950 -0.058 0.000 2.627 377 F HA 0.284 4.811 4.527 0.000 0.000 0.329 377 F C -1.678 174.095 175.800 -0.046 0.000 1.378 377 F CA -1.786 56.200 58.000 -0.023 0.000 1.134 377 F CB -0.030 38.969 39.000 -0.002 0.000 1.229 377 F HN -0.055 nan 8.300 nan 0.000 0.537 378 P HA -0.104 nan 4.420 nan 0.000 0.222 378 P C 1.685 179.011 177.300 0.042 0.000 1.147 378 P CA 1.175 64.298 63.100 0.038 0.000 0.790 378 P CB 0.225 31.937 31.700 0.020 0.000 0.780 379 G N -0.820 108.024 108.800 0.072 0.000 2.813 379 G HA2 -0.044 3.916 3.960 0.000 0.000 0.209 379 G HA3 -0.044 3.916 3.960 0.000 0.000 0.209 379 G C 0.787 175.708 174.900 0.034 0.000 1.150 379 G CA 0.195 45.324 45.100 0.047 0.000 0.785 379 G HN 0.184 nan 8.290 nan 0.000 0.535 380 K N 0.418 120.846 120.400 0.047 0.000 2.168 380 K HA 0.357 4.677 4.320 0.000 0.000 0.239 380 K C -1.426 175.137 176.600 -0.062 0.000 0.999 380 K CA -0.767 55.517 56.287 -0.005 0.000 0.900 380 K CB 1.235 33.740 32.500 0.008 0.000 1.111 380 K HN -0.160 nan 8.250 nan 0.000 0.452 381 D N 0.733 121.082 120.400 -0.085 0.000 2.467 381 D HA 0.175 4.815 4.640 0.000 0.000 0.220 381 D C -0.995 175.189 176.300 -0.193 0.000 1.103 381 D CA -0.236 53.702 54.000 -0.103 0.000 0.886 381 D CB 0.593 41.355 40.800 -0.063 0.000 1.025 381 D HN -0.010 nan 8.370 nan 0.000 0.514 382 V N 6.509 126.242 119.914 -0.302 0.000 2.372 382 V HA 0.266 4.386 4.120 0.000 0.000 0.261 382 V C -1.662 174.235 176.094 -0.328 0.000 1.055 382 V CA -1.270 60.666 62.300 -0.607 0.000 0.930 382 V CB 0.515 31.886 31.823 -0.754 0.000 1.031 382 V HN 0.467 nan 8.190 nan 0.000 0.479 383 P HA 0.245 nan 4.420 nan 0.000 0.274 383 P C -0.541 176.857 177.300 0.162 0.000 1.231 383 P CA -0.519 62.596 63.100 0.024 0.000 0.790 383 P CB 0.951 32.727 31.700 0.126 0.000 0.951 384 D N 0.214 120.705 120.400 0.152 0.000 2.423 384 D HA 0.273 4.913 4.640 0.000 0.000 0.238 384 D C 0.426 176.866 176.300 0.232 0.000 1.142 384 D CA 0.379 54.492 54.000 0.188 0.000 0.884 384 D CB 0.307 41.165 40.800 0.097 0.000 1.199 384 D HN 0.385 nan 8.370 nan 0.000 0.438 385 A N 1.285 124.177 122.820 0.120 0.000 2.462 385 A HA 0.273 4.593 4.320 0.000 0.000 0.243 385 A C 1.218 178.742 177.584 -0.099 0.000 1.076 385 A CA -0.002 51.851 52.037 -0.307 0.000 0.773 385 A CB 0.086 18.827 19.000 -0.432 0.000 1.010 385 A HN 0.640 nan 8.150 nan 0.000 0.493 386 T N -1.175 113.319 114.554 -0.099 0.000 3.086 386 T HA 0.243 4.593 4.350 0.000 0.000 0.250 386 T C 0.061 174.737 174.700 -0.041 0.000 1.074 386 T CA 0.530 62.610 62.100 -0.034 0.000 0.988 386 T CB -0.025 68.830 68.868 -0.021 0.000 0.988 386 T HN 0.614 nan 8.240 nan 0.000 0.530 387 D N -0.144 120.230 120.400 -0.043 0.000 2.717 387 D HA 0.569 5.209 4.640 0.000 0.000 0.223 387 D C -1.779 174.661 176.300 0.233 0.000 1.240 387 D CA -0.622 53.411 54.000 0.054 0.000 0.801 387 D CB 2.763 43.496 40.800 -0.112 0.000 1.556 387 D HN 0.266 nan 8.370 nan 0.000 0.462 388 I N 1.840 122.591 120.570 0.302 0.000 2.827 388 I HA 0.551 4.721 4.170 0.000 0.000 0.298 388 I C -2.148 174.078 176.117 0.183 0.000 1.235 388 I CA -0.891 60.542 61.300 0.222 0.000 1.021 388 I CB 2.116 40.175 38.000 0.098 0.000 1.259 388 I HN 0.275 nan 8.210 nan 0.000 0.427 389 L N 8.169 129.376 121.223 -0.026 0.000 2.406 389 L HA 0.641 4.981 4.340 0.000 0.000 0.272 389 L C -1.714 175.173 176.870 0.027 0.000 0.980 389 L CA -0.389 54.432 54.840 -0.032 0.000 0.831 389 L CB 1.806 43.696 42.059 -0.281 0.000 1.253 389 L HN 0.321 nan 8.230 nan 0.000 0.406 390 V N 6.542 126.491 119.914 0.059 0.000 2.326 390 V HA 0.495 4.615 4.120 0.000 0.000 0.281 390 V C -2.074 174.070 176.094 0.084 0.000 1.015 390 V CA -1.303 61.045 62.300 0.081 0.000 0.823 390 V CB 1.065 32.937 31.823 0.082 0.000 1.009 390 V HN 0.711 nan 8.190 nan 0.000 0.436 391 P HA 0.348 nan 4.420 nan 0.000 0.271 391 P C -0.224 177.118 177.300 0.070 0.000 1.218 391 P CA -0.226 62.911 63.100 0.063 0.000 0.780 391 P CB 0.524 32.380 31.700 0.260 0.000 0.901 392 R N 1.895 122.357 120.500 -0.063 0.000 2.835 392 R HA 0.163 4.503 4.340 0.000 0.000 0.290 392 R C 0.193 176.545 176.300 0.087 0.000 1.410 392 R CA -0.126 56.018 56.100 0.073 0.000 1.590 392 R CB -0.026 30.302 30.300 0.047 0.000 1.288 392 R HN 0.620 nan 8.270 nan 0.000 0.637 393 W N -0.328 121.079 121.300 0.179 0.000 2.388 393 W HA -0.163 4.497 4.660 0.000 0.000 0.294 393 W C 1.817 178.487 176.519 0.252 0.000 1.212 393 W CA 0.399 57.856 57.345 0.187 0.000 1.271 393 W CB -0.074 29.480 29.460 0.156 0.000 1.126 393 W HN 0.540 nan 8.180 nan 0.000 0.535 394 W N 0.991 122.466 121.300 0.291 0.000 2.388 394 W HA -0.156 4.504 4.660 0.000 0.000 0.294 394 W C 2.056 178.655 176.519 0.133 0.000 1.212 394 W CA 1.975 59.431 57.345 0.185 0.000 1.271 394 W CB -0.694 28.842 29.460 0.126 0.000 1.126 394 W HN -0.336 nan 8.180 nan 0.000 0.535 395 S N -0.224 115.461 115.700 -0.026 0.000 2.522 395 S HA -0.109 4.361 4.470 0.000 0.000 0.227 395 S C 0.278 174.768 174.600 -0.183 0.000 0.986 395 S CA 0.563 58.590 58.200 -0.288 0.000 0.929 395 S CB -0.437 62.671 63.200 -0.154 0.000 0.769 395 S HN 0.179 nan 8.310 nan 0.000 0.529 396 D N 2.046 122.425 120.400 -0.036 0.000 2.317 396 D HA 0.053 4.693 4.640 0.000 0.000 0.252 396 D C 1.280 177.522 176.300 -0.098 0.000 1.174 396 D CA -0.429 53.543 54.000 -0.047 0.000 0.866 396 D CB 0.749 41.638 40.800 0.148 0.000 1.127 396 D HN 0.286 nan 8.370 nan 0.000 0.467 397 R N 3.257 123.565 120.500 -0.321 0.000 2.241 397 R HA -0.111 4.229 4.340 0.000 0.000 0.224 397 R C 1.112 177.240 176.300 -0.287 0.000 1.101 397 R CA 1.115 57.013 56.100 -0.338 0.000 0.995 397 R CB -0.444 29.599 30.300 -0.428 0.000 0.870 397 R HN 0.383 nan 8.270 nan 0.000 0.463 398 F N -0.894 118.973 119.950 -0.139 0.000 2.797 398 F HA 0.185 4.712 4.527 0.000 0.000 0.302 398 F C 0.684 176.003 175.800 -0.801 0.000 1.130 398 F CA -0.107 57.632 58.000 -0.434 0.000 1.387 398 F CB 0.310 38.979 39.000 -0.552 0.000 1.107 398 F HN -0.047 nan 8.300 nan 0.000 0.577 399 Y N -1.804 118.643 120.300 0.245 0.000 2.844 399 Y HA 0.151 4.701 4.550 0.000 0.000 0.256 399 Y C 0.770 176.792 175.900 0.203 0.000 1.134 399 Y CA -0.752 57.514 58.100 0.277 0.000 1.209 399 Y CB 0.188 38.942 38.460 0.490 0.000 1.418 399 Y HN -0.379 nan 8.280 nan 0.000 0.459 400 K N 1.188 121.779 120.400 0.319 0.000 3.071 400 K HA -0.117 4.203 4.320 0.000 0.000 0.265 400 K C 0.153 176.970 176.600 0.362 0.000 1.060 400 K CA 1.113 57.544 56.287 0.240 0.000 0.767 400 K CB -1.813 30.766 32.500 0.133 0.000 1.241 400 K HN 0.834 nan 8.250 nan 0.000 0.486 401 G N -2.115 106.935 108.800 0.417 0.000 2.357 401 G HA2 0.103 4.063 3.960 0.000 0.000 0.289 401 G HA3 0.103 4.063 3.960 0.000 0.000 0.289 401 G C 0.389 175.383 174.900 0.157 0.000 1.302 401 G CA 0.519 45.793 45.100 0.290 0.000 0.936 401 G HN 0.254 nan 8.290 nan 0.000 0.513 402 T N -2.707 111.772 114.554 -0.126 0.000 3.019 402 T HA 0.631 4.981 4.350 0.000 0.000 0.247 402 T C 0.383 174.962 174.700 -0.201 0.000 0.992 402 T CA 1.566 63.454 62.100 -0.353 0.000 1.036 402 T CB 0.192 68.742 68.868 -0.530 0.000 1.063 402 T HN 1.971 nan 8.240 nan 0.000 0.476 403 F N 0.751 120.676 119.950 -0.042 0.000 2.746 403 F HA 0.705 5.232 4.527 0.000 0.000 0.311 403 F C -0.453 175.373 175.800 0.043 0.000 1.135 403 F CA -1.685 56.294 58.000 -0.034 0.000 0.954 403 F CB 0.482 39.391 39.000 -0.151 0.000 1.276 403 F HN 0.125 nan 8.300 nan 0.000 0.440 404 S N 1.335 117.244 115.700 0.347 0.000 2.584 404 S HA 0.549 5.019 4.470 0.000 0.000 0.270 404 S C -0.630 174.199 174.600 0.382 0.000 1.346 404 S CA -0.175 58.245 58.200 0.366 0.000 1.018 404 S CB 1.199 64.709 63.200 0.517 0.000 0.899 404 S HN 0.948 nan 8.310 nan 0.000 0.542 405 N N 0.197 119.026 118.700 0.214 0.000 2.336 405 N HA 0.224 4.964 4.740 0.000 0.000 0.290 405 N C -1.864 173.457 175.510 -0.315 0.000 1.058 405 N CA -0.572 52.533 53.050 0.093 0.000 0.865 405 N CB 1.042 39.576 38.487 0.077 0.000 1.581 405 N HN 0.800 nan 8.380 nan 0.000 0.480 406 W N 6.928 127.988 121.300 -0.400 0.000 2.485 406 W HA 0.359 5.019 4.660 0.000 0.000 0.315 406 W C -2.499 173.710 176.519 -0.518 0.000 1.304 406 W CA -1.579 55.368 57.345 -0.664 0.000 1.345 406 W CB 0.339 29.667 29.460 -0.220 0.000 1.368 406 W HN 0.413 nan 8.180 nan 0.000 0.497 407 P HA 0.081 nan 4.420 nan 0.000 0.285 407 P C -0.613 176.717 177.300 0.050 0.000 1.269 407 P CA -0.406 62.626 63.100 -0.114 0.000 0.844 407 P CB 2.464 34.047 31.700 -0.194 0.000 1.094 408 V N 1.573 121.483 119.914 -0.006 0.000 2.585 408 V HA 0.384 4.504 4.120 0.000 0.000 0.296 408 V C 1.236 177.352 176.094 0.038 0.000 1.035 408 V CA 1.904 64.212 62.300 0.013 0.000 1.084 408 V CB -0.595 31.209 31.823 -0.031 0.000 0.953 408 V HN 1.037 nan 8.190 nan 0.000 0.483 409 G N 4.095 112.943 108.800 0.081 0.000 2.231 409 G HA2 -0.153 3.807 3.960 0.000 0.000 0.206 409 G HA3 -0.153 3.807 3.960 0.000 0.000 0.206 409 G C -0.137 174.843 174.900 0.133 0.000 0.996 409 G CA -0.051 45.098 45.100 0.082 0.000 0.645 409 G HN 1.275 nan 8.290 nan 0.000 0.498 410 V N 3.666 123.710 119.914 0.218 0.000 2.357 410 V HA 0.455 4.575 4.120 0.000 0.000 0.284 410 V C 0.561 176.951 176.094 0.494 0.000 1.018 410 V CA -0.433 62.038 62.300 0.285 0.000 0.841 410 V CB 1.133 33.058 31.823 0.169 0.000 0.991 410 V HN 0.590 nan 8.190 nan 0.000 0.437 411 N N 4.741 123.659 118.700 0.363 0.000 2.448 411 N HA 0.325 5.065 4.740 0.000 0.000 0.274 411 N C 1.067 176.854 175.510 0.463 0.000 1.239 411 N CA -0.862 52.409 53.050 0.368 0.000 0.982 411 N CB 1.590 40.226 38.487 0.249 0.000 1.199 411 N HN 0.451 nan 8.380 nan 0.000 0.576 412 R N -0.705 120.034 120.500 0.399 0.000 2.091 412 R HA -0.234 4.106 4.340 0.000 0.000 0.238 412 R C 1.892 178.434 176.300 0.404 0.000 1.136 412 R CA 1.466 57.819 56.100 0.423 0.000 0.959 412 R CB -0.550 29.918 30.300 0.281 0.000 0.856 412 R HN 0.735 nan 8.270 nan 0.000 0.437 413 Y N 1.647 122.065 120.300 0.197 0.000 2.242 413 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 413 Y C 1.670 177.652 175.900 0.137 0.000 1.137 413 Y CA 1.828 60.012 58.100 0.140 0.000 1.181 413 Y CB -0.065 38.448 38.460 0.088 0.000 0.989 413 Y HN 0.186 nan 8.280 nan 0.000 0.527 414 E N -1.512 118.757 120.200 0.114 0.000 2.110 414 E HA -0.263 4.087 4.350 0.000 0.000 0.193 414 E C 1.783 178.384 176.600 0.002 0.000 0.988 414 E CA 1.357 57.765 56.400 0.013 0.000 0.804 414 E CB -0.452 29.319 29.700 0.117 0.000 0.745 414 E HN 0.588 nan 8.360 nan 0.000 0.458 415 Y N 1.568 121.841 120.300 -0.046 0.000 2.314 415 Y HA -0.174 4.376 4.550 0.000 0.000 0.293 415 Y C 1.796 177.596 175.900 -0.167 0.000 1.129 415 Y CA 1.605 59.567 58.100 -0.229 0.000 1.201 415 Y CB 0.025 38.284 38.460 -0.335 0.000 0.999 415 Y HN -0.031 nan 8.280 nan 0.000 0.541 416 D N -0.553 119.831 120.400 -0.026 0.000 2.178 416 D HA -0.167 4.473 4.640 0.000 0.000 0.202 416 D C 1.881 178.082 176.300 -0.165 0.000 0.974 416 D CA 1.258 55.232 54.000 -0.043 0.000 0.841 416 D CB -0.017 40.884 40.800 0.168 0.000 0.953 416 D HN 0.477 nan 8.370 nan 0.000 0.478 417 Q N -0.679 118.969 119.800 -0.253 0.000 2.224 417 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 417 Q C 1.957 177.869 176.000 -0.146 0.000 0.970 417 Q CA 0.490 56.201 55.803 -0.154 0.000 0.865 417 Q CB -0.005 28.656 28.738 -0.127 0.000 0.922 417 Q HN 0.304 nan 8.270 nan 0.000 0.445 418 L N 0.881 121.903 121.223 -0.335 0.000 2.141 418 L HA -0.150 4.190 4.340 0.000 0.000 0.209 418 L C 1.771 178.315 176.870 -0.542 0.000 1.094 418 L CA 1.737 56.289 54.840 -0.480 0.000 0.763 418 L CB -0.052 41.632 42.059 -0.627 0.000 0.908 418 L HN 0.017 nan 8.230 nan 0.000 0.437 419 R N 0.101 120.304 120.500 -0.494 0.000 2.210 419 R HA 0.341 4.681 4.340 0.000 0.000 0.203 419 R C 1.068 177.172 176.300 -0.328 0.000 1.010 419 R CA 0.457 56.324 56.100 -0.389 0.000 1.008 419 R CB -0.545 29.575 30.300 -0.302 0.000 0.923 419 R HN 0.345 nan 8.270 nan 0.000 0.469 420 A N 3.919 126.521 122.820 -0.363 0.000 2.565 420 A HA 0.132 4.452 4.320 0.000 0.000 0.237 420 A C -2.015 175.344 177.584 -0.374 0.000 1.053 420 A CA -0.905 50.762 52.037 -0.617 0.000 0.755 420 A CB -0.181 18.661 19.000 -0.263 0.000 0.980 420 A HN 0.016 nan 8.150 nan 0.000 0.506 421 P HA 0.360 nan 4.420 nan 0.000 0.274 421 P C -0.806 176.341 177.300 -0.254 0.000 1.256 421 P CA -0.279 62.550 63.100 -0.452 0.000 0.795 421 P CB 0.815 31.951 31.700 -0.941 0.000 1.038 422 V N 0.862 120.603 119.914 -0.288 0.000 2.462 422 V HA 0.486 4.606 4.120 0.000 0.000 0.288 422 V C 0.934 176.853 176.094 -0.291 0.000 1.020 422 V CA 0.460 62.643 62.300 -0.195 0.000 0.857 422 V CB 0.415 32.070 31.823 -0.281 0.000 1.013 422 V HN 1.057 nan 8.190 nan 0.000 0.431 423 G N 5.901 114.627 108.800 -0.122 0.000 2.622 423 G HA2 -0.332 3.628 3.960 0.000 0.000 0.307 423 G HA3 -0.332 3.628 3.960 0.000 0.000 0.307 423 G C 0.691 175.513 174.900 -0.129 0.000 1.226 423 G CA 0.866 45.945 45.100 -0.035 0.000 0.997 423 G HN 0.683 nan 8.290 nan 0.000 0.551 424 R N -0.370 120.121 120.500 -0.015 0.000 2.320 424 R HA 0.353 4.693 4.340 0.000 0.000 0.211 424 R C 0.187 176.478 176.300 -0.015 0.000 0.931 424 R CA 0.103 56.278 56.100 0.125 0.000 1.071 424 R CB 0.263 30.655 30.300 0.153 0.000 1.025 424 R HN 0.219 nan 8.270 nan 0.000 0.495 425 V N 1.649 121.352 119.914 -0.351 0.000 2.350 425 V HA 0.211 4.331 4.120 0.000 0.000 0.276 425 V C -0.597 175.074 176.094 -0.705 0.000 1.028 425 V CA -0.566 61.467 62.300 -0.447 0.000 0.860 425 V CB 0.533 31.983 31.823 -0.620 0.000 0.990 425 V HN 0.063 nan 8.190 nan 0.000 0.453 426 Y N 4.076 124.107 120.300 -0.448 0.000 2.457 426 Y HA 0.688 5.238 4.550 0.000 0.000 0.333 426 Y C -0.210 175.288 175.900 -0.671 0.000 1.119 426 Y CA -0.824 57.026 58.100 -0.417 0.000 1.143 426 Y CB 1.650 39.960 38.460 -0.249 0.000 1.230 426 Y HN 0.484 nan 8.280 nan 0.000 0.469 427 F N 0.147 120.064 119.950 -0.054 0.000 2.522 427 F HA 0.657 5.184 4.527 0.000 0.000 0.324 427 F C 0.390 176.128 175.800 -0.104 0.000 1.077 427 F CA -0.535 57.414 58.000 -0.085 0.000 0.944 427 F CB 2.286 41.189 39.000 -0.161 0.000 1.175 427 F HN 0.381 nan 8.300 nan 0.000 0.468 428 T N 0.329 114.926 114.554 0.071 0.000 2.681 428 T HA 0.817 5.167 4.350 0.000 0.000 0.296 428 T C -0.697 173.925 174.700 -0.130 0.000 1.157 428 T CA -0.006 62.063 62.100 -0.051 0.000 1.025 428 T CB 1.496 70.339 68.868 -0.042 0.000 1.441 428 T HN 1.389 nan 8.240 nan 0.000 0.504 429 G N 1.058 109.768 108.800 -0.150 0.000 2.459 429 G HA2 0.099 4.059 3.960 0.000 0.000 0.685 429 G HA3 0.099 4.059 3.960 0.000 0.000 0.685 429 G C 0.224 174.999 174.900 -0.208 0.000 1.303 429 G CA 0.783 45.813 45.100 -0.117 0.000 0.907 429 G HN 1.072 nan 8.290 nan 0.000 0.632 430 E N -0.310 119.894 120.200 0.006 0.000 2.147 430 E HA -0.273 4.077 4.350 0.000 0.000 0.199 430 E C 1.714 178.340 176.600 0.044 0.000 1.005 430 E CA 2.760 59.197 56.400 0.061 0.000 0.810 430 E CB -0.757 29.011 29.700 0.113 0.000 0.736 430 E HN 1.150 nan 8.360 nan 0.000 0.460 431 H N -0.752 118.335 119.070 0.027 0.000 2.563 431 H HA 0.163 4.719 4.556 0.000 0.000 0.272 431 H C 1.175 176.385 175.328 -0.197 0.000 1.005 431 H CA 1.150 57.155 56.048 -0.071 0.000 1.171 431 H CB -0.244 29.433 29.762 -0.142 0.000 1.351 431 H HN 0.341 nan 8.280 nan 0.000 0.602 432 T N -2.882 111.364 114.554 -0.514 0.000 3.092 432 T HA 0.111 4.461 4.350 0.000 0.000 0.258 432 T C 0.755 175.384 174.700 -0.119 0.000 1.031 432 T CA -0.203 61.640 62.100 -0.429 0.000 0.925 432 T CB -0.021 68.609 68.868 -0.398 0.000 1.036 432 T HN 0.236 nan 8.240 nan 0.000 0.544 433 S N 1.483 117.217 115.700 0.057 0.000 2.455 433 S HA 0.124 4.594 4.470 0.000 0.000 0.278 433 S C 1.331 176.074 174.600 0.238 0.000 1.216 433 S CA -0.556 57.748 58.200 0.174 0.000 1.055 433 S CB 0.451 63.805 63.200 0.257 0.000 0.939 433 S HN 0.472 nan 8.310 nan 0.000 0.494 434 E N 3.818 124.096 120.200 0.130 0.000 2.070 434 E HA -0.193 4.157 4.350 0.000 0.000 0.197 434 E C 0.624 177.005 176.600 -0.365 0.000 1.004 434 E CA 1.465 57.838 56.400 -0.044 0.000 0.805 434 E CB -0.184 29.337 29.700 -0.299 0.000 0.744 434 E HN 0.810 nan 8.360 nan 0.000 0.451 435 H N -2.333 116.678 119.070 -0.098 0.000 3.058 435 H HA 0.145 4.701 4.556 0.000 0.000 0.266 435 H C 0.046 175.069 175.328 -0.508 0.000 1.135 435 H CA 0.122 55.938 56.048 -0.387 0.000 1.174 435 H CB 0.588 29.896 29.762 -0.756 0.000 1.581 435 H HN 0.203 nan 8.280 nan 0.000 0.553 436 Y N 1.536 122.032 120.300 0.327 0.000 2.698 436 Y HA 0.093 4.643 4.550 0.000 0.000 0.261 436 Y C 0.507 176.619 175.900 0.353 0.000 1.104 436 Y CA -1.139 57.179 58.100 0.364 0.000 1.145 436 Y CB -0.120 38.603 38.460 0.439 0.000 1.191 436 Y HN 0.138 nan 8.280 nan 0.000 0.564 437 N N 0.263 119.191 118.700 0.380 0.000 2.353 437 N HA 0.268 5.008 4.740 0.000 0.000 0.248 437 N C 1.280 176.931 175.510 0.235 0.000 1.240 437 N CA 1.255 54.493 53.050 0.314 0.000 0.862 437 N CB 0.690 39.383 38.487 0.342 0.000 1.086 437 N HN 0.457 nan 8.380 nan 0.000 0.453 438 G N -0.531 108.307 108.800 0.062 0.000 2.175 438 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 438 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 438 G C -0.641 173.749 174.900 -0.849 0.000 0.982 438 G CA 0.365 45.281 45.100 -0.307 0.000 0.641 438 G HN 0.655 nan 8.290 nan 0.000 0.527 439 Y N -1.676 118.510 120.300 -0.190 0.000 2.602 439 Y HA 0.569 5.119 4.550 0.000 0.000 0.342 439 Y C 1.477 177.194 175.900 -0.305 0.000 1.029 439 Y CA -0.513 57.362 58.100 -0.374 0.000 1.080 439 Y CB 1.645 39.617 38.460 -0.814 0.000 1.284 439 Y HN -0.093 nan 8.280 nan 0.000 0.485 440 V N 1.032 120.896 119.914 -0.083 0.000 2.358 440 V HA -0.284 3.836 4.120 0.000 0.000 0.246 440 V C 2.239 178.349 176.094 0.026 0.000 1.047 440 V CA 2.417 64.695 62.300 -0.037 0.000 1.035 440 V CB -0.767 31.034 31.823 -0.038 0.000 0.658 440 V HN 0.917 nan 8.190 nan 0.000 0.452 441 H N -0.118 119.034 119.070 0.136 0.000 2.457 441 H HA 0.003 4.559 4.556 0.000 0.000 0.294 441 H C 2.338 177.792 175.328 0.209 0.000 1.064 441 H CA 1.469 57.571 56.048 0.089 0.000 1.330 441 H CB -0.661 29.022 29.762 -0.131 0.000 1.395 441 H HN 0.402 nan 8.280 nan 0.000 0.541 442 G N 1.072 109.860 108.800 -0.020 0.000 2.402 442 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 442 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 442 G C 2.033 177.047 174.900 0.190 0.000 1.162 442 G CA 1.327 46.577 45.100 0.250 0.000 0.777 442 G HN 0.607 nan 8.290 nan 0.000 0.539 443 A N 0.145 123.036 122.820 0.119 0.000 1.902 443 A HA -0.067 4.253 4.320 0.000 0.000 0.217 443 A C 2.190 179.847 177.584 0.123 0.000 1.181 443 A CA 1.774 53.872 52.037 0.102 0.000 0.623 443 A CB -0.761 18.289 19.000 0.084 0.000 0.818 443 A HN 0.494 nan 8.150 nan 0.000 0.443 444 Y N 0.541 120.875 120.300 0.057 0.000 2.097 444 Y HA -0.198 4.353 4.550 0.000 0.000 0.282 444 Y C 1.944 177.888 175.900 0.074 0.000 1.152 444 Y CA 2.130 60.266 58.100 0.061 0.000 1.136 444 Y CB -0.362 38.139 38.460 0.068 0.000 0.975 444 Y HN 0.203 nan 8.280 nan 0.000 0.498 445 L N -0.022 121.296 121.223 0.159 0.000 2.201 445 L HA -0.163 4.177 4.340 0.000 0.000 0.212 445 L C 2.695 179.585 176.870 0.033 0.000 1.105 445 L CA 1.294 56.180 54.840 0.078 0.000 0.775 445 L CB -0.767 41.480 42.059 0.314 0.000 0.913 445 L HN 0.396 nan 8.230 nan 0.000 0.440 446 S N -0.207 115.529 115.700 0.060 0.000 2.402 446 S HA -0.103 4.367 4.470 0.000 0.000 0.229 446 S C 2.104 176.676 174.600 -0.046 0.000 1.021 446 S CA 0.891 59.103 58.200 0.020 0.000 0.974 446 S CB -0.905 62.294 63.200 -0.002 0.000 0.800 446 S HN 0.409 nan 8.310 nan 0.000 0.484 447 G N 1.999 110.747 108.800 -0.087 0.000 2.421 447 G HA2 -0.079 3.881 3.960 0.000 0.000 0.216 447 G HA3 -0.079 3.881 3.960 0.000 0.000 0.216 447 G C 1.416 176.222 174.900 -0.156 0.000 1.171 447 G CA 1.008 46.033 45.100 -0.125 0.000 0.775 447 G HN 0.566 nan 8.290 nan 0.000 0.543 448 I N 1.005 121.454 120.570 -0.202 0.000 2.202 448 I HA -0.115 4.055 4.170 0.000 0.000 0.242 448 I C 2.278 178.336 176.117 -0.098 0.000 1.091 448 I CA 1.178 62.374 61.300 -0.173 0.000 1.368 448 I CB -0.177 37.706 38.000 -0.195 0.000 1.058 448 I HN 0.036 nan 8.210 nan 0.000 0.410 449 D N 0.506 120.876 120.400 -0.051 0.000 2.117 449 D HA -0.138 4.502 4.640 0.000 0.000 0.197 449 D C 2.394 178.682 176.300 -0.021 0.000 0.987 449 D CA 1.345 55.342 54.000 -0.006 0.000 0.829 449 D CB -0.262 40.566 40.800 0.046 0.000 0.961 449 D HN 0.182 nan 8.370 nan 0.000 0.460 450 S N 0.523 116.196 115.700 -0.044 0.000 2.368 450 S HA -0.116 4.354 4.470 0.000 0.000 0.225 450 S C 2.140 176.654 174.600 -0.145 0.000 1.030 450 S CA 1.060 59.228 58.200 -0.053 0.000 0.999 450 S CB -0.301 62.872 63.200 -0.046 0.000 0.844 450 S HN 0.376 nan 8.310 nan 0.000 0.459 451 A N 1.658 124.378 122.820 -0.166 0.000 1.883 451 A HA -0.203 4.117 4.320 0.000 0.000 0.217 451 A C 2.018 179.469 177.584 -0.223 0.000 1.186 451 A CA 1.718 53.622 52.037 -0.223 0.000 0.624 451 A CB -0.645 18.240 19.000 -0.192 0.000 0.822 451 A HN 0.553 nan 8.150 nan 0.000 0.444 452 E N -0.491 119.622 120.200 -0.145 0.000 2.110 452 E HA -0.138 4.212 4.350 0.000 0.000 0.193 452 E C 1.886 178.421 176.600 -0.108 0.000 0.988 452 E CA 1.118 57.453 56.400 -0.109 0.000 0.804 452 E CB -0.267 29.399 29.700 -0.057 0.000 0.745 452 E HN 0.711 nan 8.360 nan 0.000 0.458 453 I N 0.985 121.503 120.570 -0.087 0.000 2.226 453 I HA -0.237 3.933 4.170 0.000 0.000 0.245 453 I C 2.399 178.396 176.117 -0.199 0.000 1.100 453 I CA 0.504 61.784 61.300 -0.034 0.000 1.374 453 I CB -0.210 37.839 38.000 0.082 0.000 1.057 453 I HN 0.217 nan 8.210 nan 0.000 0.413 454 L N 1.183 122.119 121.223 -0.478 0.000 2.093 454 L HA -0.109 4.231 4.340 0.000 0.000 0.208 454 L C 2.210 178.773 176.870 -0.511 0.000 1.085 454 L CA 1.733 56.068 54.840 -0.842 0.000 0.755 454 L CB -0.857 40.482 42.059 -1.199 0.000 0.904 454 L HN 0.151 nan 8.230 nan 0.000 0.435 455 I N 0.316 120.687 120.570 -0.330 0.000 2.226 455 I HA -0.303 3.867 4.170 0.000 0.000 0.245 455 I C 2.155 178.181 176.117 -0.151 0.000 1.100 455 I CA 1.111 62.279 61.300 -0.220 0.000 1.374 455 I CB -0.517 37.388 38.000 -0.159 0.000 1.057 455 I HN 0.358 nan 8.210 nan 0.000 0.413 456 N N 0.405 119.034 118.700 -0.119 0.000 2.069 456 N HA -0.232 4.508 4.740 0.000 0.000 0.191 456 N C 1.957 177.443 175.510 -0.040 0.000 1.031 456 N CA 1.693 54.710 53.050 -0.055 0.000 0.852 456 N CB -0.933 37.544 38.487 -0.016 0.000 1.018 456 N HN 0.446 nan 8.380 nan 0.000 0.423 457 c N 0.826 119.391 118.600 -0.059 0.000 2.462 457 c HA 0.111 4.681 4.570 0.000 0.000 0.278 457 c C 2.765 176.849 174.090 -0.009 0.000 1.253 457 c CA 1.256 57.583 56.329 -0.003 0.000 1.713 457 c CB -1.254 41.271 42.510 0.024 0.000 2.049 457 c HN 0.467 nan 8.230 nan 0.000 0.477 458 A N -0.688 122.060 122.820 -0.120 0.000 1.898 458 A HA -0.164 4.156 4.320 0.000 0.000 0.216 458 A C 2.126 179.714 177.584 0.007 0.000 1.181 458 A CA 1.834 53.856 52.037 -0.025 0.000 0.620 458 A CB -0.573 18.351 19.000 -0.127 0.000 0.819 458 A HN 0.837 nan 8.150 nan 0.000 0.442 459 Q N -1.325 118.455 119.800 -0.033 0.000 2.349 459 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 459 Q C 1.033 177.031 176.000 -0.002 0.000 0.920 459 Q CA 0.694 56.488 55.803 -0.014 0.000 0.901 459 Q CB 0.234 28.953 28.738 -0.031 0.000 1.021 459 Q HN 0.524 nan 8.270 nan 0.000 0.519 460 K N 0.601 120.998 120.400 -0.006 0.000 2.397 460 K HA 0.144 4.464 4.320 0.000 0.000 0.202 460 K C -0.430 176.181 176.600 0.018 0.000 1.022 460 K CA -0.050 56.240 56.287 0.005 0.000 1.141 460 K CB 0.513 33.013 32.500 -0.000 0.000 0.857 460 K HN -0.002 nan 8.250 nan 0.000 0.514 461 K N 0.806 121.223 120.400 0.028 0.000 2.948 461 K HA -0.206 4.115 4.320 0.000 0.000 0.253 461 K C -0.543 176.085 176.600 0.047 0.000 0.970 461 K CA 0.810 57.124 56.287 0.046 0.000 0.716 461 K CB -1.264 31.263 32.500 0.046 0.000 1.249 461 K HN 0.299 nan 8.250 nan 0.000 0.483 462 M N 0.150 119.775 119.600 0.043 0.000 2.060 462 M HA 0.137 4.618 4.480 0.000 0.000 0.342 462 M C 0.441 176.785 176.300 0.073 0.000 1.031 462 M CA -0.540 54.791 55.300 0.050 0.000 0.981 462 M CB 0.959 33.581 32.600 0.037 0.000 1.376 462 M HN 0.147 nan 8.290 nan 0.000 0.397 463 c N 0.694 119.349 118.600 0.092 0.000 3.070 463 c HA 0.178 4.748 4.570 0.000 0.000 0.280 463 c C 0.931 175.103 174.090 0.138 0.000 1.264 463 c CA -0.288 56.117 56.329 0.127 0.000 1.690 463 c CB -0.494 42.097 42.510 0.136 0.000 2.049 463 c HN 0.666 nan 8.230 nan 0.000 0.636 464 K N 1.116 121.586 120.400 0.117 0.000 2.322 464 K HA 0.253 4.573 4.320 0.000 0.000 0.283 464 K C -0.841 175.862 176.600 0.172 0.000 1.042 464 K CA 0.108 56.468 56.287 0.122 0.000 0.958 464 K CB 0.574 33.124 32.500 0.084 0.000 0.984 464 K HN 0.319 nan 8.250 nan 0.000 0.473 465 Y N 4.308 124.622 120.300 0.022 0.000 2.328 465 Y HA 0.151 4.701 4.550 0.000 0.000 0.337 465 Y C -0.321 175.611 175.900 0.054 0.000 0.966 465 Y CA -0.250 57.844 58.100 -0.010 0.000 1.136 465 Y CB 0.286 38.679 38.460 -0.111 0.000 1.170 465 Y HN 0.745 nan 8.280 nan 0.000 0.470 466 H N 0.000 118.811 119.070 -0.432 0.000 2.539 466 H HA 0.000 4.556 4.556 0.000 0.000 0.296 466 H CA 0.000 55.847 56.048 -0.334 0.000 1.023 466 H CB 0.000 29.482 29.762 -0.467 0.000 1.292 466 H HN 0.000 nan 8.280 nan 0.000 0.496