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 1b5q_1_A 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 INcAQKKMc 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 0.000 177.342 177.300 0.071 0.000 1.155 5 P CA 0.000 63.152 63.100 0.087 0.000 0.800 5 P CB 0.000 31.810 31.700 0.183 0.000 0.726 6 R N 0.741 121.290 120.500 0.082 0.000 2.297 6 R HA 0.650 4.990 4.340 -0.000 0.000 0.308 6 R C -1.049 175.304 176.300 0.088 0.000 1.029 6 R CA -0.444 55.691 56.100 0.057 0.000 0.929 6 R CB 0.885 31.209 30.300 0.041 0.000 1.046 6 R HN 0.267 nan 8.270 nan 0.000 0.461 7 V N 6.387 126.329 119.914 0.047 0.000 2.638 7 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 7 V C -0.182 175.911 176.094 -0.002 0.000 1.052 7 V CA -0.762 61.565 62.300 0.046 0.000 0.885 7 V CB 1.993 33.807 31.823 -0.014 0.000 0.999 7 V HN 0.722 nan 8.190 nan 0.000 0.424 8 I N 4.070 124.637 120.570 -0.005 0.000 2.359 8 I HA 0.480 4.650 4.170 -0.000 0.000 0.294 8 I C -0.598 175.485 176.117 -0.057 0.000 0.987 8 I CA -0.808 60.461 61.300 -0.053 0.000 1.225 8 I CB 2.018 39.982 38.000 -0.060 0.000 1.366 8 I HN 0.280 nan 8.210 nan 0.000 0.466 9 V N 7.201 127.070 119.914 -0.076 0.000 2.370 9 V HA 0.261 4.381 4.120 -0.000 0.000 0.283 9 V C 0.021 176.064 176.094 -0.085 0.000 1.023 9 V CA -0.700 61.557 62.300 -0.071 0.000 0.857 9 V CB 1.687 33.475 31.823 -0.059 0.000 0.985 9 V HN 0.370 nan 8.190 nan 0.000 0.443 10 V N 4.687 124.557 119.914 -0.074 0.000 2.368 10 V HA 0.819 4.939 4.120 -0.000 0.000 0.266 10 V C 0.696 176.750 176.094 -0.068 0.000 1.045 10 V CA 0.471 62.721 62.300 -0.082 0.000 0.899 10 V CB 0.467 32.250 31.823 -0.067 0.000 1.006 10 V HN 1.288 nan 8.190 nan 0.000 0.470 11 G N 4.203 112.945 108.800 -0.096 0.000 2.911 11 G HA2 0.297 4.257 3.960 -0.000 0.000 0.686 11 G HA3 0.297 4.257 3.960 -0.000 0.000 0.686 11 G C -0.223 174.638 174.900 -0.065 0.000 1.136 11 G CA -0.300 44.747 45.100 -0.089 0.000 0.764 11 G HN 1.511 nan 8.290 nan 0.000 0.626 12 A N 1.542 124.316 122.820 -0.076 0.000 2.911 12 A HA 0.798 5.118 4.320 -0.000 0.000 0.304 12 A C 1.271 178.837 177.584 -0.031 0.000 1.144 12 A CA 1.086 53.087 52.037 -0.060 0.000 0.988 12 A CB -0.189 18.753 19.000 -0.097 0.000 1.141 12 A HN 2.145 nan 8.150 nan 0.000 0.552 13 G N -1.129 107.680 108.800 0.015 0.000 2.510 13 G HA2 0.376 4.336 3.960 -0.000 0.000 0.280 13 G HA3 0.376 4.336 3.960 -0.000 0.000 0.280 13 G C 0.890 175.821 174.900 0.052 0.000 1.386 13 G CA 0.130 45.267 45.100 0.062 0.000 1.047 13 G HN 0.327 nan 8.290 nan 0.000 0.527 14 M N 0.527 120.168 119.600 0.068 0.000 2.108 14 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 14 M C 2.607 178.959 176.300 0.088 0.000 1.066 14 M CA 2.725 58.077 55.300 0.086 0.000 1.107 14 M CB -0.567 32.087 32.600 0.090 0.000 1.356 14 M HN 0.539 nan 8.290 nan 0.000 0.406 15 S N -0.951 114.788 115.700 0.065 0.000 2.387 15 S HA 0.048 4.518 4.470 -0.000 0.000 0.226 15 S C 2.182 176.784 174.600 0.004 0.000 1.026 15 S CA 0.891 59.109 58.200 0.029 0.000 0.972 15 S CB -1.685 61.527 63.200 0.021 0.000 0.814 15 S HN 0.588 nan 8.310 nan 0.000 0.477 16 G N 2.064 110.873 108.800 0.015 0.000 2.402 16 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.216 16 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.216 16 G C 1.398 176.306 174.900 0.012 0.000 1.162 16 G CA 0.836 45.934 45.100 -0.003 0.000 0.777 16 G HN 0.458 nan 8.290 nan 0.000 0.539 17 I N 1.261 121.858 120.570 0.045 0.000 2.315 17 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 17 I C 2.886 179.061 176.117 0.097 0.000 1.117 17 I CA 1.393 62.763 61.300 0.117 0.000 1.404 17 I CB -0.817 37.243 38.000 0.101 0.000 1.071 17 I HN 0.266 nan 8.210 nan 0.000 0.419 18 S N 0.750 116.475 115.700 0.042 0.000 2.383 18 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 18 S C 2.217 176.727 174.600 -0.150 0.000 1.026 18 S CA 1.374 59.548 58.200 -0.045 0.000 0.981 18 S CB -0.022 63.117 63.200 -0.100 0.000 0.818 18 S HN 0.450 nan 8.310 nan 0.000 0.472 19 A N 1.323 124.068 122.820 -0.126 0.000 1.872 19 A HA 0.315 4.635 4.320 -0.000 0.000 0.214 19 A C 2.475 179.940 177.584 -0.199 0.000 1.187 19 A CA 1.635 53.578 52.037 -0.157 0.000 0.614 19 A CB -1.398 17.530 19.000 -0.120 0.000 0.826 19 A HN 0.748 nan 8.150 nan 0.000 0.442 20 A N -0.051 122.667 122.820 -0.170 0.000 1.933 20 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 20 A C 2.118 179.327 177.584 -0.624 0.000 1.175 20 A CA 2.074 53.971 52.037 -0.233 0.000 0.628 20 A CB -0.459 18.534 19.000 -0.012 0.000 0.814 20 A HN 0.582 nan 8.150 nan 0.000 0.444 21 K N -0.650 119.274 120.400 -0.793 0.000 2.057 21 K HA -0.211 4.108 4.320 -0.000 0.000 0.207 21 K C 2.258 178.546 176.600 -0.519 0.000 1.049 21 K CA 1.637 57.289 56.287 -1.059 0.000 0.931 21 K CB -0.146 32.051 32.500 -0.506 0.000 0.714 21 K HN 0.272 nan 8.250 nan 0.000 0.440 22 R N 0.559 120.856 120.500 -0.338 0.000 2.115 22 R HA -0.060 4.280 4.340 -0.000 0.000 0.230 22 R C 1.968 178.136 176.300 -0.219 0.000 1.111 22 R CA 1.048 57.007 56.100 -0.235 0.000 0.976 22 R CB -0.571 29.607 30.300 -0.202 0.000 0.870 22 R HN 0.201 nan 8.270 nan 0.000 0.445 23 L N -0.037 121.037 121.223 -0.248 0.000 2.027 23 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 23 L C 2.333 179.090 176.870 -0.189 0.000 1.074 23 L CA 2.096 56.811 54.840 -0.209 0.000 0.745 23 L CB -1.351 40.585 42.059 -0.205 0.000 0.898 23 L HN 0.283 nan 8.230 nan 0.000 0.433 24 S N -0.679 114.874 115.700 -0.245 0.000 2.368 24 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 24 S C 1.803 176.321 174.600 -0.137 0.000 1.030 24 S CA 1.387 59.480 58.200 -0.179 0.000 0.999 24 S CB -0.112 62.936 63.200 -0.253 0.000 0.844 24 S HN 0.529 nan 8.310 nan 0.000 0.459 25 E N 0.570 120.673 120.200 -0.161 0.000 2.204 25 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 25 E C 1.920 178.469 176.600 -0.085 0.000 0.990 25 E CA 0.920 57.258 56.400 -0.105 0.000 0.821 25 E CB -0.200 29.437 29.700 -0.104 0.000 0.750 25 E HN 0.622 nan 8.360 nan 0.000 0.477 26 A N 0.114 122.873 122.820 -0.101 0.000 2.251 26 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 26 A C 1.692 179.232 177.584 -0.072 0.000 1.187 26 A CA 0.740 52.725 52.037 -0.087 0.000 0.823 26 A CB -0.135 18.800 19.000 -0.108 0.000 0.846 26 A HN 0.324 nan 8.150 nan 0.000 0.486 27 G N -0.951 107.808 108.800 -0.069 0.000 2.175 27 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.244 27 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.244 27 G C 0.107 174.976 174.900 -0.052 0.000 0.982 27 G CA 0.117 45.187 45.100 -0.050 0.000 0.641 27 G HN 0.469 nan 8.290 nan 0.000 0.527 28 I N 2.789 123.314 120.570 -0.074 0.000 2.269 28 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 28 I C 1.629 177.711 176.117 -0.058 0.000 1.106 28 I CA 0.536 61.795 61.300 -0.068 0.000 1.248 28 I CB 0.996 38.936 38.000 -0.100 0.000 1.444 28 I HN 0.241 nan 8.210 nan 0.000 0.497 29 T N -0.929 113.607 114.554 -0.029 0.000 3.054 29 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 29 T C 0.683 175.385 174.700 0.005 0.000 1.035 29 T CA -0.250 61.846 62.100 -0.007 0.000 0.941 29 T CB -0.059 68.812 68.868 0.006 0.000 1.026 29 T HN 0.338 nan 8.240 nan 0.000 0.533 30 D N 1.925 122.324 120.400 -0.002 0.000 2.558 30 D HA 0.305 4.945 4.640 -0.000 0.000 0.221 30 D C -0.357 175.944 176.300 0.002 0.000 1.143 30 D CA -0.347 53.656 54.000 0.006 0.000 1.010 30 D CB -0.646 40.160 40.800 0.011 0.000 1.068 30 D HN 0.462 nan 8.370 nan 0.000 0.511 31 L N 1.905 123.130 121.223 0.002 0.000 2.322 31 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 31 L C -0.594 176.264 176.870 -0.020 0.000 1.012 31 L CA -1.363 53.472 54.840 -0.008 0.000 0.815 31 L CB 1.896 43.960 42.059 0.009 0.000 1.295 31 L HN 0.125 nan 8.230 nan 0.000 0.438 32 L N 2.807 124.000 121.223 -0.050 0.000 2.491 32 L HA 0.536 4.876 4.340 -0.000 0.000 0.267 32 L C -1.141 175.655 176.870 -0.123 0.000 0.971 32 L CA 0.035 54.816 54.840 -0.098 0.000 0.857 32 L CB 1.412 43.383 42.059 -0.147 0.000 1.226 32 L HN 0.369 nan 8.230 nan 0.000 0.408 33 I N 6.194 126.700 120.570 -0.108 0.000 2.304 33 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 33 I C -0.613 175.411 176.117 -0.156 0.000 1.018 33 I CA -0.387 60.849 61.300 -0.107 0.000 1.260 33 I CB 1.053 39.016 38.000 -0.061 0.000 1.390 33 I HN 0.469 nan 8.210 nan 0.000 0.475 34 L N 6.428 127.541 121.223 -0.183 0.000 2.280 34 L HA 0.437 4.777 4.340 -0.000 0.000 0.287 34 L C -0.201 176.559 176.870 -0.182 0.000 1.023 34 L CA -0.455 54.259 54.840 -0.209 0.000 0.819 34 L CB 1.321 43.227 42.059 -0.255 0.000 1.212 34 L HN 0.527 nan 8.230 nan 0.000 0.420 35 E N 2.354 122.442 120.200 -0.188 0.000 2.187 35 E HA 0.514 4.864 4.350 -0.000 0.000 0.268 35 E C 0.317 176.737 176.600 -0.299 0.000 0.896 35 E CA -0.288 55.975 56.400 -0.229 0.000 0.766 35 E CB 2.081 31.660 29.700 -0.202 0.000 1.142 35 E HN 0.547 nan 8.360 nan 0.000 0.408 36 A N 3.467 126.015 122.820 -0.453 0.000 1.902 36 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 36 A C 1.317 178.525 177.584 -0.627 0.000 1.181 36 A CA 1.835 53.447 52.037 -0.710 0.000 0.623 36 A CB -1.119 16.983 19.000 -1.497 0.000 0.818 36 A HN 0.746 nan 8.150 nan 0.000 0.443 37 T N -1.791 112.438 114.554 -0.542 0.000 2.810 37 T HA 0.343 4.693 4.350 -0.000 0.000 0.277 37 T C 0.338 174.906 174.700 -0.219 0.000 0.973 37 T CA 0.203 62.109 62.100 -0.324 0.000 0.949 37 T CB 0.747 69.375 68.868 -0.400 0.000 1.075 37 T HN 0.348 nan 8.240 nan 0.000 0.537 38 D N -0.753 119.618 120.400 -0.048 0.000 2.325 38 D HA 0.062 4.702 4.640 -0.000 0.000 0.234 38 D C 0.624 176.996 176.300 0.121 0.000 1.122 38 D CA -0.202 53.826 54.000 0.048 0.000 0.850 38 D CB -0.635 40.240 40.800 0.126 0.000 0.921 38 D HN 0.850 nan 8.370 nan 0.000 0.513 39 H N -1.578 117.507 119.070 0.025 0.000 2.981 39 H HA 0.417 4.972 4.556 -0.000 0.000 0.327 39 H C -0.362 174.972 175.328 0.010 0.000 1.342 39 H CA -1.163 54.926 56.048 0.068 0.000 1.123 39 H CB 0.595 30.445 29.762 0.147 0.000 1.851 39 H HN 0.003 nan 8.280 nan 0.000 0.531 40 I N -2.674 117.937 120.570 0.069 0.000 3.062 40 I HA 0.688 4.858 4.170 -0.000 0.000 0.318 40 I C 1.091 177.245 176.117 0.061 0.000 1.026 40 I CA -0.129 61.121 61.300 -0.084 0.000 1.096 40 I CB 1.525 39.373 38.000 -0.254 0.000 1.348 40 I HN 0.937 nan 8.210 nan 0.000 0.543 41 G N 0.587 109.399 108.800 0.020 0.000 2.284 41 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.216 41 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.216 41 G C 0.993 176.003 174.900 0.184 0.000 1.009 41 G CA 0.188 45.359 45.100 0.118 0.000 0.625 41 G HN 2.012 nan 8.290 nan 0.000 0.501 42 G N 0.634 109.571 108.800 0.228 0.000 2.672 42 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.332 42 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.332 42 G C 1.011 176.091 174.900 0.300 0.000 1.213 42 G CA 1.628 46.945 45.100 0.361 0.000 0.980 42 G HN 1.212 nan 8.290 nan 0.000 0.548 43 R N 0.400 121.009 120.500 0.182 0.000 2.339 43 R HA 0.230 4.570 4.340 -0.000 0.000 0.199 43 R C 0.872 177.185 176.300 0.022 0.000 1.018 43 R CA 0.469 56.525 56.100 -0.074 0.000 1.036 43 R CB -0.115 30.053 30.300 -0.220 0.000 0.899 43 R HN 0.424 nan 8.270 nan 0.000 0.473 44 M N 0.358 120.028 119.600 0.118 0.000 2.055 44 M HA 0.198 4.678 4.480 -0.000 0.000 0.347 44 M C -1.017 175.470 176.300 0.313 0.000 1.123 44 M CA -0.343 55.017 55.300 0.100 0.000 1.035 44 M CB 1.389 33.960 32.600 -0.048 0.000 1.484 44 M HN -0.072 nan 8.290 nan 0.000 0.428 45 H N 2.863 122.051 119.070 0.196 0.000 3.137 45 H HA 0.358 4.914 4.556 -0.000 0.000 0.336 45 H C -1.537 173.881 175.328 0.151 0.000 1.055 45 H CA -0.990 55.172 56.048 0.191 0.000 1.349 45 H CB 1.430 31.347 29.762 0.259 0.000 1.939 45 H HN 0.636 nan 8.280 nan 0.000 0.487 46 K N 2.556 122.703 120.400 -0.422 0.000 2.132 46 K HA 0.749 5.069 4.320 -0.000 0.000 0.241 46 K C -0.859 175.482 176.600 -0.432 0.000 1.000 46 K CA -0.757 55.352 56.287 -0.297 0.000 0.911 46 K CB 2.246 34.651 32.500 -0.159 0.000 1.093 46 K HN 0.439 nan 8.250 nan 0.000 0.460 47 T N -0.270 114.130 114.554 -0.257 0.000 2.840 47 T HA 0.166 4.516 4.350 -0.000 0.000 0.317 47 T C -1.713 172.892 174.700 -0.159 0.000 1.401 47 T CA -0.889 61.087 62.100 -0.208 0.000 1.028 47 T CB 1.307 70.084 68.868 -0.152 0.000 1.317 47 T HN 0.739 nan 8.240 nan 0.000 0.495 48 N N 2.529 121.166 118.700 -0.104 0.000 2.458 48 N HA 0.369 5.109 4.740 -0.000 0.000 0.270 48 N C -1.527 173.972 175.510 -0.018 0.000 1.102 48 N CA 0.019 53.019 53.050 -0.084 0.000 0.967 48 N CB 0.425 38.870 38.487 -0.070 0.000 1.078 48 N HN 0.471 nan 8.380 nan 0.000 0.471 49 F N 3.213 123.018 119.950 -0.241 0.000 2.557 49 F HA 0.466 4.993 4.527 -0.000 0.000 0.316 49 F C 0.130 175.818 175.800 -0.187 0.000 1.141 49 F CA -0.389 57.480 58.000 -0.218 0.000 0.922 49 F CB 1.109 39.916 39.000 -0.322 0.000 1.194 49 F HN 0.635 nan 8.300 nan 0.000 0.443 50 A N 3.907 126.294 122.820 -0.722 0.000 2.739 50 A HA 0.154 4.474 4.320 -0.000 0.000 0.296 50 A C 1.492 178.910 177.584 -0.276 0.000 1.488 50 A CA 1.386 53.084 52.037 -0.565 0.000 0.746 50 A CB -2.237 16.377 19.000 -0.642 0.000 1.047 50 A HN 2.740 nan 8.150 nan 0.000 0.477 51 G N -1.746 106.932 108.800 -0.204 0.000 2.225 51 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.267 51 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.267 51 G C 0.330 175.158 174.900 -0.120 0.000 1.024 51 G CA 1.103 46.125 45.100 -0.130 0.000 0.784 51 G HN 2.634 nan 8.290 nan 0.000 0.507 52 I N -4.239 116.238 120.570 -0.156 0.000 2.913 52 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 52 I C -1.197 174.795 176.117 -0.209 0.000 1.246 52 I CA -1.547 59.648 61.300 -0.177 0.000 1.010 52 I CB 1.832 39.667 38.000 -0.275 0.000 1.259 52 I HN -0.153 nan 8.210 nan 0.000 0.434 53 N N 4.105 122.696 118.700 -0.182 0.000 2.422 53 N HA 0.524 5.264 4.740 -0.000 0.000 0.264 53 N C -0.395 174.958 175.510 -0.261 0.000 1.063 53 N CA -0.212 52.730 53.050 -0.180 0.000 0.959 53 N CB 1.829 40.255 38.487 -0.103 0.000 1.087 53 N HN 0.583 nan 8.380 nan 0.000 0.483 54 V N -0.693 119.014 119.914 -0.344 0.000 3.019 54 V HA 0.569 4.689 4.120 -0.000 0.000 0.317 54 V C 0.054 176.008 176.094 -0.232 0.000 1.094 54 V CA -0.989 61.055 62.300 -0.427 0.000 1.000 54 V CB 2.224 33.432 31.823 -1.025 0.000 1.060 54 V HN 0.324 nan 8.190 nan 0.000 0.443 55 E N 1.989 122.163 120.200 -0.043 0.000 2.194 55 E HA 0.359 4.709 4.350 -0.000 0.000 0.284 55 E C 0.579 177.334 176.600 0.258 0.000 1.035 55 E CA -0.173 56.289 56.400 0.103 0.000 0.836 55 E CB 1.885 31.668 29.700 0.139 0.000 1.070 55 E HN 0.698 nan 8.360 nan 0.000 0.401 56 L N 1.452 122.844 121.223 0.282 0.000 2.240 56 L HA 0.004 4.344 4.340 -0.000 0.000 0.211 56 L C 1.411 178.707 176.870 0.711 0.000 1.106 56 L CA 1.017 56.150 54.840 0.488 0.000 0.793 56 L CB -0.035 42.280 42.059 0.426 0.000 0.927 56 L HN 0.489 nan 8.230 nan 0.000 0.446 57 G N -0.902 108.216 108.800 0.530 0.000 3.310 57 G HA2 0.525 4.485 3.960 -0.000 0.000 0.176 57 G HA3 0.525 4.485 3.960 -0.000 0.000 0.176 57 G C -0.324 174.694 174.900 0.196 0.000 1.307 57 G CA 0.177 45.416 45.100 0.231 0.000 0.935 57 G HN 0.182 nan 8.290 nan 0.000 0.628 58 A N -0.709 122.171 122.820 0.099 0.000 2.561 58 A HA 0.317 4.637 4.320 -0.000 0.000 0.234 58 A C 0.641 178.430 177.584 0.342 0.000 1.055 58 A CA 1.034 53.174 52.037 0.171 0.000 0.756 58 A CB -0.018 18.988 19.000 0.010 0.000 0.986 58 A HN 0.730 nan 8.150 nan 0.000 0.505 59 N N -0.263 118.638 118.700 0.334 0.000 2.104 59 N HA 0.135 4.874 4.740 -0.000 0.000 0.227 59 N C -0.632 174.691 175.510 -0.312 0.000 1.321 59 N CA -0.271 52.718 53.050 -0.103 0.000 0.877 59 N CB 0.371 38.556 38.487 -0.502 0.000 1.117 59 N HN 0.763 nan 8.380 nan 0.000 0.486 60 W N 1.469 122.835 121.300 0.110 0.000 2.781 60 W HA 0.526 5.186 4.660 -0.000 0.000 0.345 60 W C -0.777 175.858 176.519 0.193 0.000 1.085 60 W CA -0.592 56.813 57.345 0.100 0.000 1.198 60 W CB 1.411 31.000 29.460 0.215 0.000 1.423 60 W HN -0.417 nan 8.180 nan 0.000 0.532 61 V N 2.544 122.680 119.914 0.370 0.000 2.364 61 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 61 V C 0.022 176.297 176.094 0.302 0.000 1.036 61 V CA -0.349 62.160 62.300 0.348 0.000 0.880 61 V CB 0.783 32.773 31.823 0.279 0.000 0.991 61 V HN 0.379 nan 8.190 nan 0.000 0.460 62 E N 3.362 123.720 120.200 0.263 0.000 2.175 62 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 62 E C 0.413 176.922 176.600 -0.150 0.000 0.969 62 E CA -0.310 56.176 56.400 0.143 0.000 0.796 62 E CB 1.883 31.683 29.700 0.166 0.000 1.104 62 E HN 0.965 nan 8.360 nan 0.000 0.395 63 G N 1.300 110.063 108.800 -0.061 0.000 2.830 63 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.298 63 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.298 63 G C -0.730 174.086 174.900 -0.140 0.000 1.031 63 G CA -0.616 44.410 45.100 -0.124 0.000 1.179 63 G HN 0.336 nan 8.290 nan 0.000 0.527 64 V N 2.682 122.545 119.914 -0.086 0.000 2.971 64 V HA 0.764 4.883 4.120 -0.000 0.000 0.309 64 V C 0.643 176.678 176.094 -0.100 0.000 1.130 64 V CA -0.251 61.881 62.300 -0.281 0.000 0.964 64 V CB 2.038 33.456 31.823 -0.675 0.000 1.029 64 V HN 0.984 nan 8.190 nan 0.000 0.427 65 N N 0.866 119.500 118.700 -0.110 0.000 3.002 65 N HA -0.124 4.616 4.740 -0.000 0.000 0.229 65 N C 0.299 175.829 175.510 0.033 0.000 0.927 65 N CA 1.250 54.298 53.050 -0.003 0.000 0.980 65 N CB -1.042 37.471 38.487 0.043 0.000 1.077 65 N HN 1.031 nan 8.380 nan 0.000 0.572 66 G N -0.766 108.060 108.800 0.044 0.000 2.606 66 G HA2 0.552 4.512 3.960 -0.000 0.000 0.262 66 G HA3 0.552 4.512 3.960 -0.000 0.000 0.262 66 G C 1.171 176.105 174.900 0.058 0.000 1.394 66 G CA 0.145 45.279 45.100 0.056 0.000 1.044 66 G HN 0.134 nan 8.290 nan 0.000 0.553 67 G N -1.143 107.683 108.800 0.045 0.000 2.432 67 G HA2 0.029 3.989 3.960 -0.000 0.000 0.219 67 G HA3 0.029 3.989 3.960 -0.000 0.000 0.219 67 G C 0.779 175.718 174.900 0.064 0.000 1.135 67 G CA 0.724 45.847 45.100 0.038 0.000 0.767 67 G HN 0.438 nan 8.290 nan 0.000 0.550 68 K N -0.956 119.513 120.400 0.114 0.000 2.395 68 K HA 0.505 4.825 4.320 -0.000 0.000 0.247 68 K C -1.212 175.551 176.600 0.271 0.000 0.973 68 K CA -1.103 55.297 56.287 0.189 0.000 0.828 68 K CB 2.190 34.828 32.500 0.231 0.000 1.272 68 K HN 0.032 nan 8.250 nan 0.000 0.439 69 M N 2.837 122.538 119.600 0.170 0.000 2.120 69 M HA 0.136 4.616 4.480 -0.000 0.000 0.354 69 M C -0.384 175.770 176.300 -0.243 0.000 1.287 69 M CA -0.272 55.044 55.300 0.027 0.000 1.103 69 M CB 0.246 32.860 32.600 0.022 0.000 1.623 69 M HN 0.366 nan 8.290 nan 0.000 0.471 70 N N 7.203 125.547 118.700 -0.593 0.000 2.452 70 N HA 0.132 4.872 4.740 -0.000 0.000 0.266 70 N C -1.961 173.223 175.510 -0.542 0.000 1.175 70 N CA -1.341 50.964 53.050 -1.242 0.000 0.945 70 N CB 1.065 38.919 38.487 -1.055 0.000 1.063 70 N HN 0.480 nan 8.380 nan 0.000 0.472 71 P HA -0.139 nan 4.420 nan 0.000 0.221 71 P C 1.298 178.416 177.300 -0.302 0.000 1.145 71 P CA 0.846 63.791 63.100 -0.259 0.000 0.795 71 P CB 0.424 32.045 31.700 -0.131 0.000 0.775 72 I N -1.980 118.422 120.570 -0.279 0.000 2.876 72 I HA -0.088 4.082 4.170 -0.000 0.000 0.264 72 I C 2.499 178.593 176.117 -0.039 0.000 1.204 72 I CA 0.503 61.701 61.300 -0.169 0.000 1.485 72 I CB -1.374 36.620 38.000 -0.011 0.000 1.103 72 I HN 0.114 nan 8.210 nan 0.000 0.446 73 W N 3.808 124.952 121.300 -0.259 0.000 2.335 73 W HA -0.161 4.499 4.660 -0.000 0.000 0.311 73 W C -0.786 175.606 176.519 -0.212 0.000 1.213 73 W CA 1.403 58.608 57.345 -0.233 0.000 1.274 73 W CB -1.166 28.134 29.460 -0.267 0.000 1.148 73 W HN 0.048 nan 8.180 nan 0.000 0.498 74 P HA -0.195 nan 4.420 nan 0.000 0.216 74 P C 1.601 178.673 177.300 -0.381 0.000 1.150 74 P CA 2.055 64.932 63.100 -0.373 0.000 0.837 74 P CB -0.328 31.255 31.700 -0.196 0.000 0.786 75 I N -1.601 118.786 120.570 -0.306 0.000 2.252 75 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 75 I C 2.203 178.108 176.117 -0.352 0.000 1.102 75 I CA 1.167 62.266 61.300 -0.335 0.000 1.385 75 I CB -0.605 37.233 38.000 -0.271 0.000 1.064 75 I HN -0.174 nan 8.210 nan 0.000 0.414 76 V N 0.808 120.526 119.914 -0.327 0.000 2.323 76 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 76 V C 2.044 177.827 176.094 -0.519 0.000 1.041 76 V CA 2.076 64.184 62.300 -0.319 0.000 1.025 76 V CB -0.646 31.057 31.823 -0.200 0.000 0.656 76 V HN 0.416 nan 8.190 nan 0.000 0.451 77 N N -0.900 117.258 118.700 -0.904 0.000 2.424 77 N HA -0.040 4.700 4.740 -0.000 0.000 0.178 77 N C 1.615 176.763 175.510 -0.603 0.000 1.060 77 N CA 1.160 53.619 53.050 -0.985 0.000 0.901 77 N CB 0.327 37.691 38.487 -1.872 0.000 0.979 77 N HN 0.417 nan 8.380 nan 0.000 0.451 78 S N -2.426 112.976 115.700 -0.496 0.000 3.039 78 S HA 0.101 4.571 4.470 -0.000 0.000 0.251 78 S C 1.619 176.059 174.600 -0.268 0.000 1.064 78 S CA 0.146 58.148 58.200 -0.330 0.000 0.822 78 S CB -0.078 62.951 63.200 -0.285 0.000 0.802 78 S HN 0.191 nan 8.310 nan 0.000 0.519 79 T N 3.185 117.558 114.554 -0.301 0.000 2.737 79 T HA 0.143 4.493 4.350 -0.000 0.000 0.265 79 T C 1.538 176.067 174.700 -0.285 0.000 1.038 79 T CA 1.110 63.033 62.100 -0.296 0.000 1.144 79 T CB -0.277 68.326 68.868 -0.441 0.000 0.866 79 T HN 0.174 nan 8.240 nan 0.000 0.434 80 L N -0.310 120.729 121.223 -0.306 0.000 2.590 80 L HA 0.300 4.640 4.340 -0.000 0.000 0.227 80 L C 0.314 177.077 176.870 -0.178 0.000 1.099 80 L CA -0.067 54.642 54.840 -0.219 0.000 0.872 80 L CB -0.121 41.818 42.059 -0.201 0.000 1.088 80 L HN 0.136 nan 8.230 nan 0.000 0.479 81 K N 1.845 122.109 120.400 -0.227 0.000 3.451 81 K HA -0.166 4.154 4.320 -0.000 0.000 0.273 81 K C -0.451 176.049 176.600 -0.168 0.000 0.944 81 K CA 0.317 56.477 56.287 -0.210 0.000 0.734 81 K CB -1.596 30.808 32.500 -0.160 0.000 1.437 81 K HN 0.294 nan 8.250 nan 0.000 0.454 82 L N 0.772 121.889 121.223 -0.176 0.000 2.395 82 L HA 0.230 4.569 4.340 -0.000 0.000 0.269 82 L C 1.188 177.982 176.870 -0.126 0.000 1.133 82 L CA -0.512 54.259 54.840 -0.115 0.000 0.812 82 L CB 0.728 42.728 42.059 -0.100 0.000 1.125 82 L HN 0.287 nan 8.230 nan 0.000 0.452 83 R N 2.969 123.417 120.500 -0.086 0.000 2.484 83 R HA 0.076 4.416 4.340 -0.000 0.000 0.293 83 R C -0.744 175.474 176.300 -0.136 0.000 1.023 83 R CA 0.133 56.160 56.100 -0.121 0.000 1.037 83 R CB 0.177 30.457 30.300 -0.032 0.000 0.951 83 R HN 0.874 nan 8.270 nan 0.000 0.418 84 N N 2.246 120.762 118.700 -0.306 0.000 2.591 84 N HA 0.397 5.137 4.740 -0.000 0.000 0.263 84 N C -1.775 173.480 175.510 -0.426 0.000 1.308 84 N CA -0.815 52.149 53.050 -0.142 0.000 0.837 84 N CB 1.073 39.644 38.487 0.140 0.000 1.548 84 N HN 0.276 nan 8.380 nan 0.000 0.493 85 F N -0.854 119.284 119.950 0.313 0.000 2.569 85 F HA 0.504 5.031 4.527 -0.000 0.000 0.312 85 F C 0.410 176.270 175.800 0.100 0.000 1.109 85 F CA -0.871 57.255 58.000 0.210 0.000 0.919 85 F CB 2.192 41.240 39.000 0.081 0.000 1.211 85 F HN 0.431 nan 8.300 nan 0.000 0.446 86 R N 1.519 121.996 120.500 -0.039 0.000 2.442 86 R HA 0.371 4.711 4.340 -0.000 0.000 0.291 86 R C -0.515 175.735 176.300 -0.084 0.000 1.069 86 R CA 0.016 55.777 56.100 -0.565 0.000 1.022 86 R CB 0.677 30.603 30.300 -0.623 0.000 0.976 86 R HN 0.722 nan 8.270 nan 0.000 0.443 87 S N 2.722 118.436 115.700 0.023 0.000 2.545 87 S HA 0.046 4.516 4.470 -0.000 0.000 0.275 87 S C -0.558 173.930 174.600 -0.187 0.000 1.299 87 S CA -0.453 57.785 58.200 0.063 0.000 1.048 87 S CB 1.107 64.434 63.200 0.212 0.000 0.938 87 S HN 0.538 nan 8.310 nan 0.000 0.496 88 D N 1.468 121.777 120.400 -0.152 0.000 2.381 88 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 88 D C -0.637 175.576 176.300 -0.145 0.000 1.068 88 D CA -0.640 53.307 54.000 -0.088 0.000 0.832 88 D CB 0.432 41.292 40.800 0.100 0.000 1.101 88 D HN 0.403 nan 8.370 nan 0.000 0.515 89 F N 1.373 121.408 119.950 0.142 0.000 2.641 89 F HA 0.155 4.682 4.527 -0.000 0.000 0.302 89 F C 1.556 177.377 175.800 0.035 0.000 1.098 89 F CA -0.471 57.570 58.000 0.069 0.000 1.318 89 F CB 0.588 39.566 39.000 -0.036 0.000 1.035 89 F HN 0.246 nan 8.300 nan 0.000 0.551 90 D N -0.552 119.933 120.400 0.143 0.000 2.310 90 D HA -0.155 4.485 4.640 -0.000 0.000 0.212 90 D C 1.001 177.125 176.300 -0.293 0.000 0.965 90 D CA 1.343 55.272 54.000 -0.118 0.000 0.879 90 D CB -0.150 40.471 40.800 -0.300 0.000 0.921 90 D HN 0.351 nan 8.370 nan 0.000 0.510 91 Y N 0.062 120.406 120.300 0.073 0.000 2.571 91 Y HA 0.268 4.818 4.550 -0.000 0.000 0.275 91 Y C 1.869 177.808 175.900 0.066 0.000 1.179 91 Y CA -0.277 57.859 58.100 0.060 0.000 1.242 91 Y CB -0.122 38.377 38.460 0.066 0.000 1.126 91 Y HN -0.131 nan 8.280 nan 0.000 0.524 92 L N -0.302 121.005 121.223 0.139 0.000 2.079 92 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 92 L C 2.541 179.444 176.870 0.055 0.000 1.081 92 L CA 1.306 56.196 54.840 0.084 0.000 0.752 92 L CB -0.474 41.525 42.059 -0.099 0.000 0.896 92 L HN 0.374 nan 8.230 nan 0.000 0.433 93 A N -0.732 122.096 122.820 0.013 0.000 2.076 93 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 93 A C 2.055 179.669 177.584 0.050 0.000 1.160 93 A CA 1.430 53.470 52.037 0.006 0.000 0.653 93 A CB -0.353 18.634 19.000 -0.021 0.000 0.801 93 A HN 0.554 nan 8.150 nan 0.000 0.455 94 Q N -0.654 119.200 119.800 0.089 0.000 2.360 94 Q HA 0.121 4.461 4.340 -0.000 0.000 0.202 94 Q C -0.202 175.832 176.000 0.057 0.000 0.915 94 Q CA 0.060 55.912 55.803 0.082 0.000 0.943 94 Q CB 0.271 29.082 28.738 0.122 0.000 1.064 94 Q HN 0.583 nan 8.270 nan 0.000 0.511 95 N N 0.260 119.020 118.700 0.100 0.000 2.571 95 N HA 0.145 4.885 4.740 -0.000 0.000 0.298 95 N C -1.357 174.278 175.510 0.209 0.000 1.671 95 N CA 0.116 53.254 53.050 0.147 0.000 0.900 95 N CB 1.922 40.598 38.487 0.315 0.000 1.365 95 N HN -0.105 nan 8.380 nan 0.000 0.493 96 V N 1.994 121.967 119.914 0.097 0.000 2.328 96 V HA 0.329 4.449 4.120 -0.000 0.000 0.278 96 V C -0.420 175.783 176.094 0.181 0.000 1.021 96 V CA -0.582 61.846 62.300 0.212 0.000 0.838 96 V CB 0.187 32.097 31.823 0.146 0.000 0.999 96 V HN 0.155 nan 8.190 nan 0.000 0.447 97 Y N 3.453 123.909 120.300 0.259 0.000 2.304 97 Y HA 0.360 4.910 4.550 -0.000 0.000 0.328 97 Y C 0.983 176.984 175.900 0.168 0.000 1.123 97 Y CA -0.346 57.854 58.100 0.167 0.000 1.218 97 Y CB 0.856 39.404 38.460 0.146 0.000 1.207 97 Y HN 0.503 nan 8.280 nan 0.000 0.495 98 K N 1.650 122.071 120.400 0.034 0.000 2.202 98 K HA 0.007 4.327 4.320 -0.000 0.000 0.264 98 K C 1.052 177.677 176.600 0.041 0.000 1.010 98 K CA -0.366 55.849 56.287 -0.119 0.000 0.940 98 K CB 0.756 33.003 32.500 -0.421 0.000 0.983 98 K HN 0.767 nan 8.250 nan 0.000 0.475 99 E N 1.342 121.522 120.200 -0.033 0.000 2.118 99 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 99 E C 0.189 176.895 176.600 0.177 0.000 0.992 99 E CA 1.409 57.804 56.400 -0.008 0.000 0.804 99 E CB 0.272 29.955 29.700 -0.029 0.000 0.741 99 E HN 0.456 nan 8.360 nan 0.000 0.458 100 D N -1.035 119.406 120.400 0.068 0.000 2.395 100 D HA 0.196 4.836 4.640 -0.000 0.000 0.213 100 D C -0.007 176.304 176.300 0.018 0.000 1.110 100 D CA 0.623 54.653 54.000 0.051 0.000 0.835 100 D CB 1.302 42.120 40.800 0.030 0.000 0.965 100 D HN 0.213 nan 8.370 nan 0.000 0.505 101 G N -0.120 108.686 108.800 0.010 0.000 2.380 101 G HA2 0.435 4.395 3.960 -0.000 0.000 0.250 101 G HA3 0.435 4.395 3.960 -0.000 0.000 0.250 101 G C 0.099 174.961 174.900 -0.064 0.000 1.578 101 G CA -0.220 44.870 45.100 -0.017 0.000 0.974 101 G HN 0.409 nan 8.290 nan 0.000 0.680 102 G N -0.887 107.889 108.800 -0.041 0.000 2.795 102 G HA2 0.401 4.361 3.960 -0.000 0.000 0.664 102 G HA3 0.401 4.361 3.960 -0.000 0.000 0.664 102 G C 0.333 175.074 174.900 -0.265 0.000 1.381 102 G CA 0.131 45.159 45.100 -0.121 0.000 0.853 102 G HN 2.325 nan 8.290 nan 0.000 0.545 103 V N -1.837 117.860 119.914 -0.361 0.000 2.973 103 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 103 V C 0.608 176.571 176.094 -0.219 0.000 1.066 103 V CA -1.351 60.718 62.300 -0.384 0.000 1.021 103 V CB 1.273 32.833 31.823 -0.438 0.000 1.076 103 V HN 0.929 nan 8.190 nan 0.000 0.462 104 Y N 0.252 120.484 120.300 -0.114 0.000 2.299 104 Y HA 0.305 4.855 4.550 -0.000 0.000 0.335 104 Y C 0.883 176.774 175.900 -0.015 0.000 1.287 104 Y CA 0.532 58.610 58.100 -0.037 0.000 1.424 104 Y CB 0.440 38.930 38.460 0.049 0.000 1.326 104 Y HN 0.930 nan 8.280 nan 0.000 0.567 105 D N 1.284 121.799 120.400 0.193 0.000 2.487 105 D HA -0.086 4.554 4.640 -0.000 0.000 0.243 105 D C 1.082 177.482 176.300 0.168 0.000 1.154 105 D CA 0.403 54.483 54.000 0.134 0.000 0.876 105 D CB 0.624 41.502 40.800 0.130 0.000 1.161 105 D HN 0.672 nan 8.370 nan 0.000 0.478 106 E N 3.014 123.273 120.200 0.098 0.000 2.110 106 E HA -0.279 4.070 4.350 -0.000 0.000 0.193 106 E C 1.224 177.862 176.600 0.065 0.000 0.988 106 E CA 1.111 57.556 56.400 0.074 0.000 0.804 106 E CB 0.069 29.799 29.700 0.050 0.000 0.745 106 E HN 0.713 nan 8.360 nan 0.000 0.458 107 D N -0.501 119.943 120.400 0.073 0.000 2.144 107 D HA -0.204 4.436 4.640 -0.000 0.000 0.200 107 D C 1.869 178.205 176.300 0.061 0.000 0.978 107 D CA 0.927 54.958 54.000 0.053 0.000 0.833 107 D CB -0.209 40.624 40.800 0.055 0.000 0.961 107 D HN 0.296 nan 8.370 nan 0.000 0.470 108 Y N 1.467 121.770 120.300 0.005 0.000 2.145 108 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 108 Y C 2.257 178.137 175.900 -0.033 0.000 1.145 108 Y CA 1.392 59.490 58.100 -0.003 0.000 1.148 108 Y CB -0.529 37.946 38.460 0.024 0.000 0.981 108 Y HN -0.165 nan 8.280 nan 0.000 0.507 109 V N 0.519 120.388 119.914 -0.075 0.000 2.407 109 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 109 V C 2.326 178.304 176.094 -0.193 0.000 1.055 109 V CA 2.125 64.306 62.300 -0.198 0.000 1.049 109 V CB -0.837 30.955 31.823 -0.051 0.000 0.662 109 V HN 0.369 nan 8.190 nan 0.000 0.455 110 Q N 0.656 120.386 119.800 -0.117 0.000 2.119 110 Q HA -0.189 4.151 4.340 -0.000 0.000 0.201 110 Q C 2.212 178.133 176.000 -0.132 0.000 0.972 110 Q CA 1.825 57.565 55.803 -0.105 0.000 0.847 110 Q CB -0.371 28.328 28.738 -0.065 0.000 0.903 110 Q HN 0.609 nan 8.270 nan 0.000 0.433 111 K N -0.801 119.501 120.400 -0.164 0.000 2.155 111 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 111 K C 1.771 178.247 176.600 -0.207 0.000 1.052 111 K CA 0.705 56.895 56.287 -0.163 0.000 0.948 111 K CB 0.139 32.548 32.500 -0.151 0.000 0.728 111 K HN 0.042 nan 8.250 nan 0.000 0.448 112 R N 0.778 121.085 120.500 -0.322 0.000 2.081 112 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 112 R C 2.228 178.429 176.300 -0.164 0.000 1.131 112 R CA 1.052 56.984 56.100 -0.279 0.000 0.960 112 R CB -0.788 29.288 30.300 -0.373 0.000 0.856 112 R HN 0.333 nan 8.270 nan 0.000 0.436 113 I N 0.944 121.422 120.570 -0.153 0.000 2.226 113 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 113 I C 2.075 178.141 176.117 -0.084 0.000 1.100 113 I CA 1.337 62.575 61.300 -0.104 0.000 1.374 113 I CB -0.253 37.683 38.000 -0.107 0.000 1.057 113 I HN 0.232 nan 8.210 nan 0.000 0.413 114 E N 0.446 120.592 120.200 -0.090 0.000 2.077 114 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 114 E C 2.091 178.655 176.600 -0.059 0.000 0.989 114 E CA 1.174 57.532 56.400 -0.070 0.000 0.800 114 E CB -0.133 29.526 29.700 -0.068 0.000 0.746 114 E HN 0.294 nan 8.360 nan 0.000 0.452 115 L N 0.897 122.080 121.223 -0.067 0.000 2.017 115 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 115 L C 2.197 179.048 176.870 -0.032 0.000 1.073 115 L CA 2.061 56.870 54.840 -0.050 0.000 0.745 115 L CB -0.626 41.396 42.059 -0.060 0.000 0.894 115 L HN 0.033 nan 8.230 nan 0.000 0.432 116 A N -0.756 122.047 122.820 -0.030 0.000 1.902 116 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 116 A C 1.998 179.586 177.584 0.007 0.000 1.181 116 A CA 1.964 54.005 52.037 0.007 0.000 0.623 116 A CB -0.899 18.108 19.000 0.012 0.000 0.818 116 A HN 0.542 nan 8.150 nan 0.000 0.443 117 D N -0.730 119.654 120.400 -0.027 0.000 2.117 117 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 117 D C 2.300 178.587 176.300 -0.021 0.000 0.982 117 D CA 1.575 55.553 54.000 -0.037 0.000 0.828 117 D CB -0.341 40.427 40.800 -0.053 0.000 0.967 117 D HN 0.433 nan 8.370 nan 0.000 0.464 118 S N -0.256 115.430 115.700 -0.024 0.000 2.383 118 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 118 S C 2.083 176.676 174.600 -0.013 0.000 1.026 118 S CA 0.837 59.025 58.200 -0.021 0.000 0.981 118 S CB -0.236 62.948 63.200 -0.027 0.000 0.818 118 S HN 0.042 nan 8.310 nan 0.000 0.472 119 V N 1.694 121.606 119.914 -0.004 0.000 2.427 119 V HA -0.114 4.006 4.120 -0.000 0.000 0.248 119 V C 2.591 178.699 176.094 0.024 0.000 1.051 119 V CA 2.187 64.486 62.300 -0.001 0.000 1.048 119 V CB -0.736 31.091 31.823 0.007 0.000 0.666 119 V HN 0.619 nan 8.190 nan 0.000 0.456 120 E N 0.048 120.287 120.200 0.064 0.000 2.110 120 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 120 E C 2.151 178.777 176.600 0.042 0.000 0.988 120 E CA 1.465 57.927 56.400 0.104 0.000 0.804 120 E CB -0.017 29.764 29.700 0.134 0.000 0.745 120 E HN 0.713 nan 8.360 nan 0.000 0.458 121 E N -0.009 120.197 120.200 0.010 0.000 2.077 121 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 121 E C 2.112 178.705 176.600 -0.012 0.000 0.989 121 E CA 1.219 57.615 56.400 -0.006 0.000 0.800 121 E CB -0.068 29.622 29.700 -0.016 0.000 0.746 121 E HN 0.342 nan 8.360 nan 0.000 0.452 122 M N 0.080 119.670 119.600 -0.016 0.000 2.213 122 M HA -0.084 4.396 4.480 -0.000 0.000 0.263 122 M C 2.321 178.604 176.300 -0.028 0.000 1.062 122 M CA 1.367 56.651 55.300 -0.026 0.000 1.105 122 M CB -0.175 32.402 32.600 -0.038 0.000 1.385 122 M HN 0.211 nan 8.290 nan 0.000 0.417 123 G N -0.113 108.676 108.800 -0.018 0.000 2.422 123 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 123 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 123 G C 1.295 176.179 174.900 -0.027 0.000 1.140 123 G CA 0.555 45.639 45.100 -0.026 0.000 0.775 123 G HN 0.480 nan 8.290 nan 0.000 0.545 124 E N 0.353 120.545 120.200 -0.013 0.000 2.110 124 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 124 E C 2.467 179.047 176.600 -0.033 0.000 0.988 124 E CA 0.818 57.206 56.400 -0.019 0.000 0.804 124 E CB -0.050 29.644 29.700 -0.009 0.000 0.745 124 E HN 0.369 nan 8.360 nan 0.000 0.458 125 K N 0.498 120.879 120.400 -0.031 0.000 2.057 125 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 125 K C 2.218 178.792 176.600 -0.045 0.000 1.050 125 K CA 0.773 57.039 56.287 -0.035 0.000 0.935 125 K CB -0.118 32.364 32.500 -0.031 0.000 0.715 125 K HN 0.038 nan 8.250 nan 0.000 0.439 126 L N 0.653 121.848 121.223 -0.047 0.000 2.056 126 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 126 L C 2.295 179.124 176.870 -0.069 0.000 1.078 126 L CA 1.696 56.502 54.840 -0.055 0.000 0.749 126 L CB -0.699 41.328 42.059 -0.054 0.000 0.901 126 L HN 0.015 nan 8.230 nan 0.000 0.433 127 S N -0.529 115.129 115.700 -0.069 0.000 2.383 127 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 127 S C 2.159 176.707 174.600 -0.086 0.000 1.030 127 S CA 1.204 59.353 58.200 -0.084 0.000 1.002 127 S CB -0.532 62.618 63.200 -0.083 0.000 0.829 127 S HN 0.689 nan 8.310 nan 0.000 0.467 128 A N 0.471 123.247 122.820 -0.074 0.000 2.024 128 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 128 A C 2.285 179.817 177.584 -0.087 0.000 1.164 128 A CA 2.153 54.147 52.037 -0.072 0.000 0.643 128 A CB -1.165 17.801 19.000 -0.058 0.000 0.806 128 A HN 0.767 nan 8.150 nan 0.000 0.451 129 T N -2.528 111.967 114.554 -0.098 0.000 3.107 129 T HA 0.410 4.760 4.350 -0.000 0.000 0.249 129 T C 0.540 175.112 174.700 -0.212 0.000 1.096 129 T CA -0.286 61.735 62.100 -0.132 0.000 1.012 129 T CB -0.493 68.308 68.868 -0.111 0.000 0.977 129 T HN 0.230 nan 8.240 nan 0.000 0.527 130 L N 1.727 122.842 121.223 -0.180 0.000 2.453 130 L HA 0.371 4.711 4.340 -0.000 0.000 0.261 130 L C 0.355 177.076 176.870 -0.249 0.000 1.179 130 L CA -0.934 53.775 54.840 -0.217 0.000 0.813 130 L CB 0.198 42.193 42.059 -0.106 0.000 1.110 130 L HN 0.288 nan 8.230 nan 0.000 0.466 131 H N 0.309 119.369 119.070 -0.017 0.000 2.732 131 H HA 0.102 4.658 4.556 -0.000 0.000 0.351 131 H C 0.866 176.193 175.328 -0.003 0.000 1.090 131 H CA 0.250 56.293 56.048 -0.009 0.000 1.431 131 H CB 1.017 30.776 29.762 -0.005 0.000 1.447 131 H HN 0.736 nan 8.280 nan 0.000 0.582 132 A N 2.192 125.089 122.820 0.128 0.000 2.024 132 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 132 A C 2.292 179.937 177.584 0.101 0.000 1.164 132 A CA 1.843 53.932 52.037 0.087 0.000 0.643 132 A CB -0.942 18.103 19.000 0.076 0.000 0.806 132 A HN 0.780 nan 8.150 nan 0.000 0.451 133 S N -1.867 113.896 115.700 0.105 0.000 2.474 133 S HA 0.259 4.729 4.470 -0.000 0.000 0.235 133 S C 1.641 176.298 174.600 0.096 0.000 0.997 133 S CA 1.307 59.555 58.200 0.079 0.000 0.949 133 S CB -0.544 62.673 63.200 0.029 0.000 0.766 133 S HN 1.975 nan 8.310 nan 0.000 0.517 134 G N 2.495 111.357 108.800 0.103 0.000 2.176 134 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.253 134 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.253 134 G C 0.939 175.888 174.900 0.081 0.000 0.979 134 G CA 0.373 45.528 45.100 0.092 0.000 0.641 134 G HN 0.753 nan 8.290 nan 0.000 0.530 135 R N 0.316 120.862 120.500 0.077 0.000 2.193 135 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 135 R C 0.829 177.173 176.300 0.072 0.000 1.110 135 R CA 1.811 57.943 56.100 0.053 0.000 0.988 135 R CB -0.214 30.087 30.300 0.001 0.000 0.871 135 R HN 0.332 nan 8.270 nan 0.000 0.458 136 D N 0.576 121.043 120.400 0.112 0.000 2.395 136 D HA 0.044 4.684 4.640 -0.000 0.000 0.213 136 D C -0.310 176.006 176.300 0.026 0.000 1.110 136 D CA -0.205 53.843 54.000 0.080 0.000 0.835 136 D CB 0.040 40.899 40.800 0.098 0.000 0.965 136 D HN 0.182 nan 8.370 nan 0.000 0.505 137 D N 1.596 122.007 120.400 0.019 0.000 2.354 137 D HA 0.167 4.807 4.640 -0.000 0.000 0.238 137 D C 0.439 176.724 176.300 -0.025 0.000 1.250 137 D CA 0.376 54.365 54.000 -0.019 0.000 0.911 137 D CB 0.634 41.423 40.800 -0.017 0.000 1.163 137 D HN 0.018 nan 8.370 nan 0.000 0.456 138 M N -1.446 118.123 119.600 -0.052 0.000 2.880 138 M HA 0.359 4.839 4.480 -0.000 0.000 0.269 138 M C -0.770 175.480 176.300 -0.084 0.000 1.248 138 M CA -1.017 54.252 55.300 -0.053 0.000 0.821 138 M CB 1.362 33.932 32.600 -0.050 0.000 1.650 138 M HN 0.263 nan 8.290 nan 0.000 0.479 139 S N 0.159 115.808 115.700 -0.085 0.000 2.614 139 S HA 0.425 4.895 4.470 -0.000 0.000 0.265 139 S C 0.889 175.397 174.600 -0.154 0.000 1.303 139 S CA -0.730 57.399 58.200 -0.119 0.000 1.000 139 S CB 0.660 63.799 63.200 -0.101 0.000 0.935 139 S HN 0.732 nan 8.310 nan 0.000 0.551 140 I N 0.689 121.127 120.570 -0.219 0.000 2.286 140 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 140 I C 2.354 178.322 176.117 -0.248 0.000 1.115 140 I CA 0.984 62.112 61.300 -0.287 0.000 1.392 140 I CB -0.449 37.253 38.000 -0.497 0.000 1.065 140 I HN 0.637 nan 8.210 nan 0.000 0.418 141 L N 1.309 122.406 121.223 -0.209 0.000 2.042 141 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 141 L C 2.563 179.372 176.870 -0.102 0.000 1.076 141 L CA 2.143 56.895 54.840 -0.145 0.000 0.749 141 L CB -0.751 41.246 42.059 -0.104 0.000 0.893 141 L HN 0.181 nan 8.230 nan 0.000 0.432 142 A N -0.548 122.218 122.820 -0.091 0.000 1.933 142 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 142 A C 2.366 179.909 177.584 -0.069 0.000 1.175 142 A CA 2.071 54.068 52.037 -0.065 0.000 0.628 142 A CB -0.762 18.205 19.000 -0.054 0.000 0.814 142 A HN 0.591 nan 8.150 nan 0.000 0.444 143 M N -0.294 119.253 119.600 -0.090 0.000 2.159 143 M HA -0.187 4.293 4.480 -0.000 0.000 0.263 143 M C 2.019 178.267 176.300 -0.087 0.000 1.063 143 M CA 1.954 57.202 55.300 -0.087 0.000 1.110 143 M CB -0.843 31.697 32.600 -0.099 0.000 1.374 143 M HN 0.584 nan 8.290 nan 0.000 0.411 144 Q N -0.355 119.389 119.800 -0.094 0.000 2.079 144 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 144 Q C 2.137 178.095 176.000 -0.070 0.000 0.974 144 Q CA 1.493 57.251 55.803 -0.075 0.000 0.840 144 Q CB -0.155 28.541 28.738 -0.071 0.000 0.898 144 Q HN 0.563 nan 8.270 nan 0.000 0.430 145 R N 0.218 120.682 120.500 -0.059 0.000 2.081 145 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 145 R C 2.331 178.599 176.300 -0.054 0.000 1.131 145 R CA 1.108 57.184 56.100 -0.039 0.000 0.960 145 R CB -0.443 29.845 30.300 -0.020 0.000 0.856 145 R HN 0.189 nan 8.270 nan 0.000 0.436 146 L N 1.562 122.745 121.223 -0.066 0.000 2.056 146 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 146 L C 1.406 178.113 176.870 -0.271 0.000 1.078 146 L CA 1.819 56.610 54.840 -0.082 0.000 0.749 146 L CB -0.476 41.548 42.059 -0.057 0.000 0.901 146 L HN 0.080 nan 8.230 nan 0.000 0.433 147 N N -0.105 118.461 118.700 -0.223 0.000 2.354 147 N HA -0.106 4.634 4.740 -0.000 0.000 0.179 147 N C 1.383 176.688 175.510 -0.342 0.000 1.021 147 N CA 1.126 54.008 53.050 -0.281 0.000 0.887 147 N CB -0.027 38.373 38.487 -0.145 0.000 0.974 147 N HN 0.581 nan 8.380 nan 0.000 0.437 148 E N -0.242 119.814 120.200 -0.240 0.000 2.474 148 E HA 0.051 4.401 4.350 -0.000 0.000 0.195 148 E C -0.602 175.944 176.600 -0.091 0.000 1.039 148 E CA -0.117 56.195 56.400 -0.146 0.000 0.881 148 E CB 0.166 29.830 29.700 -0.059 0.000 0.970 148 E HN 0.262 nan 8.360 nan 0.000 0.486 149 H N 0.830 119.896 119.070 -0.006 0.000 2.672 149 H HA -0.138 4.418 4.556 -0.000 0.000 0.325 149 H C -0.384 174.941 175.328 -0.004 0.000 1.158 149 H CA 0.695 56.739 56.048 -0.006 0.000 1.134 149 H CB -1.580 28.180 29.762 -0.005 0.000 1.553 149 H HN 0.228 nan 8.280 nan 0.000 0.419 150 Q N -0.098 119.749 119.800 0.078 0.000 2.501 150 Q HA 0.321 4.661 4.340 -0.000 0.000 0.288 150 Q C -1.875 174.145 176.000 0.032 0.000 1.051 150 Q CA -1.566 54.266 55.803 0.048 0.000 0.788 150 Q CB 2.143 30.897 28.738 0.027 0.000 1.469 150 Q HN 0.090 nan 8.270 nan 0.000 0.416 151 P HA 0.053 nan 4.420 nan 0.000 0.257 151 P C -0.712 176.592 177.300 0.008 0.000 1.281 151 P CA 0.469 63.578 63.100 0.015 0.000 0.826 151 P CB 0.361 32.069 31.700 0.014 0.000 1.237 152 N N -2.199 116.505 118.700 0.007 0.000 2.825 152 N HA 0.513 5.253 4.740 -0.000 0.000 0.253 152 N C -0.071 175.438 175.510 -0.001 0.000 1.426 152 N CA -0.898 52.154 53.050 0.003 0.000 0.851 152 N CB 0.456 38.947 38.487 0.008 0.000 1.470 152 N HN -0.193 nan 8.380 nan 0.000 0.517 153 G N -1.022 107.776 108.800 -0.004 0.000 2.574 153 G HA2 0.522 4.482 3.960 -0.000 0.000 0.248 153 G HA3 0.522 4.482 3.960 -0.000 0.000 0.248 153 G C -2.459 172.448 174.900 0.013 0.000 1.422 153 G CA -1.675 43.423 45.100 -0.004 0.000 1.051 153 G HN 0.514 nan 8.290 nan 0.000 0.560 154 P HA 0.216 nan 4.420 nan 0.000 0.261 154 P C -0.002 177.319 177.300 0.035 0.000 1.173 154 P CA 0.958 64.079 63.100 0.036 0.000 0.760 154 P CB 1.230 32.967 31.700 0.062 0.000 0.783 155 A N 2.031 124.869 122.820 0.030 0.000 2.530 155 A HA 0.191 4.511 4.320 -0.000 0.000 0.214 155 A C 0.763 178.364 177.584 0.028 0.000 1.352 155 A CA 0.290 52.344 52.037 0.028 0.000 1.035 155 A CB -0.333 18.680 19.000 0.023 0.000 1.296 155 A HN 0.496 nan 8.150 nan 0.000 0.563 156 T N -2.616 111.956 114.554 0.030 0.000 2.874 156 T HA 0.443 4.793 4.350 -0.000 0.000 0.281 156 T C -1.825 172.890 174.700 0.025 0.000 0.994 156 T CA -1.268 60.852 62.100 0.034 0.000 1.015 156 T CB 1.122 70.018 68.868 0.047 0.000 1.028 156 T HN -0.121 nan 8.240 nan 0.000 0.523 157 P HA -0.086 nan 4.420 nan 0.000 0.215 157 P C 1.796 179.086 177.300 -0.016 0.000 1.153 157 P CA 0.409 63.517 63.100 0.013 0.000 0.853 157 P CB -0.133 31.588 31.700 0.035 0.000 0.788 158 V N 0.206 120.082 119.914 -0.064 0.000 2.307 158 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 158 V C 1.697 177.739 176.094 -0.086 0.000 1.045 158 V CA 2.246 64.438 62.300 -0.179 0.000 1.024 158 V CB -1.079 30.504 31.823 -0.400 0.000 0.651 158 V HN 0.003 nan 8.190 nan 0.000 0.449 159 D N -0.398 119.977 120.400 -0.042 0.000 2.144 159 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 159 D C 2.173 178.495 176.300 0.036 0.000 0.984 159 D CA 1.742 55.734 54.000 -0.013 0.000 0.834 159 D CB -0.232 40.568 40.800 0.001 0.000 0.955 159 D HN 0.447 nan 8.370 nan 0.000 0.465 160 M N -0.018 119.608 119.600 0.044 0.000 2.175 160 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 160 M C 2.385 178.762 176.300 0.127 0.000 1.063 160 M CA 0.735 56.086 55.300 0.085 0.000 1.119 160 M CB -0.125 32.514 32.600 0.065 0.000 1.377 160 M HN -0.106 nan 8.290 nan 0.000 0.415 161 V N -0.079 119.883 119.914 0.081 0.000 2.548 161 V HA -0.148 3.972 4.120 -0.000 0.000 0.249 161 V C 2.121 178.316 176.094 0.169 0.000 1.055 161 V CA 1.229 63.596 62.300 0.112 0.000 1.065 161 V CB 0.067 31.922 31.823 0.054 0.000 0.681 161 V HN 0.238 nan 8.190 nan 0.000 0.462 162 V N 0.262 120.237 119.914 0.102 0.000 2.358 162 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 162 V C 2.286 178.483 176.094 0.172 0.000 1.047 162 V CA 2.463 64.825 62.300 0.103 0.000 1.035 162 V CB -0.634 31.198 31.823 0.016 0.000 0.658 162 V HN 0.697 nan 8.190 nan 0.000 0.452 163 D N -1.156 119.352 120.400 0.180 0.000 2.117 163 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 163 D C 2.008 178.481 176.300 0.290 0.000 0.987 163 D CA 1.458 55.611 54.000 0.256 0.000 0.829 163 D CB -0.195 40.749 40.800 0.239 0.000 0.961 163 D HN 0.531 nan 8.370 nan 0.000 0.460 164 Y N -0.656 119.733 120.300 0.149 0.000 2.200 164 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 164 Y C 2.050 178.002 175.900 0.087 0.000 1.137 164 Y CA 1.812 59.990 58.100 0.130 0.000 1.163 164 Y CB -0.515 38.004 38.460 0.097 0.000 0.988 164 Y HN 0.136 nan 8.280 nan 0.000 0.518 165 Y N 0.926 121.315 120.300 0.149 0.000 2.181 165 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 165 Y C 2.077 177.893 175.900 -0.140 0.000 1.146 165 Y CA 1.974 60.066 58.100 -0.014 0.000 1.164 165 Y CB -0.377 38.037 38.460 -0.076 0.000 0.982 165 Y HN -0.014 nan 8.280 nan 0.000 0.515 166 K N -1.055 119.123 120.400 -0.371 0.000 2.155 166 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 166 K C 1.253 177.283 176.600 -0.949 0.000 1.052 166 K CA 1.627 57.435 56.287 -0.798 0.000 0.948 166 K CB -0.118 31.888 32.500 -0.822 0.000 0.728 166 K HN 0.345 nan 8.250 nan 0.000 0.448 167 F N -0.047 119.773 119.950 -0.216 0.000 2.522 167 F HA 0.070 4.597 4.527 -0.000 0.000 0.275 167 F C 1.630 177.320 175.800 -0.184 0.000 0.890 167 F CA -0.163 57.764 58.000 -0.123 0.000 1.157 167 F CB -0.162 38.877 39.000 0.064 0.000 1.117 167 F HN -0.172 nan 8.300 nan 0.000 0.787 168 D N -0.207 120.152 120.400 -0.069 0.000 2.149 168 D HA -0.239 4.401 4.640 -0.000 0.000 0.198 168 D C 1.698 177.839 176.300 -0.265 0.000 0.990 168 D CA 1.308 55.129 54.000 -0.299 0.000 0.839 168 D CB -0.510 39.726 40.800 -0.941 0.000 0.948 168 D HN 0.241 nan 8.370 nan 0.000 0.460 169 Y N 0.841 120.866 120.300 -0.459 0.000 2.497 169 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 169 Y C 1.947 177.744 175.900 -0.171 0.000 1.137 169 Y CA 1.012 58.978 58.100 -0.222 0.000 1.285 169 Y CB 0.119 38.416 38.460 -0.273 0.000 0.991 169 Y HN -0.124 nan 8.280 nan 0.000 0.556 170 E N -0.933 119.012 120.200 -0.425 0.000 2.110 170 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 170 E C 1.535 177.879 176.600 -0.427 0.000 0.950 170 E CA 1.190 57.203 56.400 -0.645 0.000 0.840 170 E CB -0.633 28.447 29.700 -1.035 0.000 0.809 170 E HN 0.375 nan 8.360 nan 0.000 0.465 171 F N -0.008 119.975 119.950 0.056 0.000 2.664 171 F HA 0.341 4.867 4.527 -0.000 0.000 0.296 171 F C 1.452 177.391 175.800 0.233 0.000 1.125 171 F CA 0.313 58.406 58.000 0.156 0.000 1.444 171 F CB 0.318 39.379 39.000 0.101 0.000 1.114 171 F HN 0.145 nan 8.300 nan 0.000 0.576 172 A N 0.189 123.184 122.820 0.291 0.000 3.021 172 A HA -0.237 4.083 4.320 -0.000 0.000 0.257 172 A C 0.222 177.840 177.584 0.058 0.000 1.277 172 A CA 1.193 53.327 52.037 0.161 0.000 1.012 172 A CB -2.154 16.874 19.000 0.047 0.000 1.147 172 A HN 0.488 nan 8.150 nan 0.000 0.861 173 E N -1.129 119.126 120.200 0.091 0.000 2.408 173 E HA 0.535 4.885 4.350 -0.000 0.000 0.275 173 E C -3.058 173.568 176.600 0.043 0.000 0.935 173 E CA -2.370 54.051 56.400 0.035 0.000 0.775 173 E CB 2.095 31.799 29.700 0.007 0.000 1.277 173 E HN 0.177 nan 8.360 nan 0.000 0.455 174 P HA 0.112 nan 4.420 nan 0.000 0.274 174 P C -2.210 175.071 177.300 -0.031 0.000 1.237 174 P CA -1.266 61.844 63.100 0.017 0.000 0.793 174 P CB 0.173 31.886 31.700 0.021 0.000 0.977 175 P HA -0.151 nan 4.420 nan 0.000 0.218 175 P C 1.289 178.480 177.300 -0.181 0.000 1.148 175 P CA 1.604 64.560 63.100 -0.240 0.000 0.822 175 P CB -0.176 31.286 31.700 -0.396 0.000 0.784 176 R N -1.045 119.389 120.500 -0.111 0.000 2.237 176 R HA 0.010 4.350 4.340 -0.000 0.000 0.219 176 R C 1.302 177.555 176.300 -0.079 0.000 1.080 176 R CA 1.032 57.079 56.100 -0.089 0.000 0.995 176 R CB -1.086 29.181 30.300 -0.055 0.000 0.875 176 R HN 0.085 nan 8.270 nan 0.000 0.462 177 V N 0.848 120.715 119.914 -0.078 0.000 3.307 177 V HA 0.017 4.137 4.120 -0.000 0.000 0.253 177 V C 0.522 176.557 176.094 -0.098 0.000 1.149 177 V CA 0.843 63.100 62.300 -0.072 0.000 1.112 177 V CB 0.612 32.400 31.823 -0.059 0.000 0.777 177 V HN 0.293 nan 8.190 nan 0.000 0.464 178 T N 1.145 115.616 114.554 -0.139 0.000 2.869 178 T HA 0.177 4.527 4.350 -0.000 0.000 0.295 178 T C 0.318 174.895 174.700 -0.205 0.000 0.987 178 T CA 0.265 62.247 62.100 -0.197 0.000 1.109 178 T CB 1.220 69.917 68.868 -0.285 0.000 0.932 178 T HN 0.310 nan 8.240 nan 0.000 0.518 179 S N 2.495 118.079 115.700 -0.192 0.000 2.516 179 S HA 0.051 4.521 4.470 -0.000 0.000 0.282 179 S C 1.252 175.676 174.600 -0.293 0.000 1.286 179 S CA -0.793 57.277 58.200 -0.216 0.000 1.066 179 S CB -0.021 62.998 63.200 -0.301 0.000 0.884 179 S HN 0.627 nan 8.310 nan 0.000 0.491 180 L N 5.624 126.711 121.223 -0.227 0.000 2.027 180 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 180 L C 2.567 179.297 176.870 -0.232 0.000 1.074 180 L CA 2.113 56.826 54.840 -0.211 0.000 0.745 180 L CB -0.946 41.021 42.059 -0.154 0.000 0.898 180 L HN 0.947 nan 8.230 nan 0.000 0.433 181 Q N -0.492 119.164 119.800 -0.240 0.000 2.152 181 Q HA -0.219 4.120 4.340 -0.000 0.000 0.206 181 Q C 1.056 176.833 176.000 -0.373 0.000 0.985 181 Q CA 1.952 57.604 55.803 -0.251 0.000 0.863 181 Q CB -0.042 28.567 28.738 -0.215 0.000 0.904 181 Q HN 0.616 nan 8.270 nan 0.000 0.422 182 N N -0.894 117.446 118.700 -0.600 0.000 2.268 182 N HA 0.013 4.753 4.740 -0.000 0.000 0.204 182 N C 0.394 175.561 175.510 -0.571 0.000 1.124 182 N CA 1.025 53.550 53.050 -0.875 0.000 0.838 182 N CB 1.174 38.391 38.487 -2.118 0.000 0.994 182 N HN 0.391 nan 8.380 nan 0.000 0.489 183 T N -4.413 109.920 114.554 -0.368 0.000 3.028 183 T HA 0.199 4.549 4.350 -0.000 0.000 0.262 183 T C 0.231 174.925 174.700 -0.011 0.000 0.916 183 T CA -0.032 61.934 62.100 -0.224 0.000 0.873 183 T CB 0.479 69.016 68.868 -0.551 0.000 1.232 183 T HN -0.210 nan 8.240 nan 0.000 0.529 184 V N 4.680 124.561 119.914 -0.054 0.000 2.376 184 V HA 0.536 4.656 4.120 -0.000 0.000 0.287 184 V C -2.536 173.547 176.094 -0.018 0.000 1.015 184 V CA -2.112 60.206 62.300 0.029 0.000 0.834 184 V CB 1.931 33.773 31.823 0.032 0.000 1.001 184 V HN 0.230 nan 8.190 nan 0.000 0.428 185 P HA 0.301 nan 4.420 nan 0.000 0.276 185 P C -0.862 176.480 177.300 0.069 0.000 1.261 185 P CA -0.567 62.562 63.100 0.048 0.000 0.800 185 P CB 1.398 33.112 31.700 0.024 0.000 1.066 186 L N 0.886 122.205 121.223 0.160 0.000 2.282 186 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 186 L C 1.509 178.456 176.870 0.128 0.000 1.033 186 L CA -0.389 54.574 54.840 0.203 0.000 0.807 186 L CB 0.647 42.952 42.059 0.410 0.000 1.209 186 L HN 0.524 nan 8.230 nan 0.000 0.423 187 A N 3.193 126.041 122.820 0.048 0.000 1.927 187 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 187 A C 1.949 179.523 177.584 -0.017 0.000 1.185 187 A CA 2.527 54.546 52.037 -0.030 0.000 0.639 187 A CB -0.954 17.961 19.000 -0.142 0.000 0.820 187 A HN 0.875 nan 8.150 nan 0.000 0.451 188 T N -0.677 113.884 114.554 0.011 0.000 2.665 188 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 188 T C 1.464 175.872 174.700 -0.486 0.000 1.035 188 T CA 2.039 63.971 62.100 -0.281 0.000 1.151 188 T CB -0.446 67.960 68.868 -0.770 0.000 0.862 188 T HN 0.527 nan 8.240 nan 0.000 0.438 189 F N 0.978 120.898 119.950 -0.051 0.000 2.335 189 F HA 0.090 4.617 4.527 -0.000 0.000 0.296 189 F C 2.826 178.583 175.800 -0.072 0.000 1.091 189 F CA 0.291 58.257 58.000 -0.057 0.000 1.399 189 F CB -0.431 38.536 39.000 -0.055 0.000 1.067 189 F HN 0.029 nan 8.300 nan 0.000 0.520 190 S N 0.101 115.840 115.700 0.065 0.000 2.368 190 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 190 S C 1.399 175.941 174.600 -0.097 0.000 1.030 190 S CA 1.665 59.860 58.200 -0.008 0.000 0.999 190 S CB -0.298 62.880 63.200 -0.037 0.000 0.844 190 S HN 0.341 nan 8.310 nan 0.000 0.459 191 D N 0.419 120.675 120.400 -0.241 0.000 2.149 191 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 191 D C 1.552 177.663 176.300 -0.316 0.000 0.967 191 D CA 0.844 54.607 54.000 -0.394 0.000 0.848 191 D CB -0.332 39.994 40.800 -0.790 0.000 0.998 191 D HN 0.441 nan 8.370 nan 0.000 0.474 192 F N 0.440 120.315 119.950 -0.125 0.000 2.473 192 F HA 0.314 4.841 4.527 -0.000 0.000 0.294 192 F C 1.453 177.186 175.800 -0.111 0.000 1.103 192 F CA 0.374 58.268 58.000 -0.177 0.000 1.442 192 F CB 0.678 39.462 39.000 -0.360 0.000 1.097 192 F HN -0.002 nan 8.300 nan 0.000 0.547 193 G N 0.192 109.059 108.800 0.110 0.000 2.362 193 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.656 193 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.656 193 G C -0.775 174.254 174.900 0.216 0.000 1.376 193 G CA -0.634 44.534 45.100 0.112 0.000 0.971 193 G HN -0.060 nan 8.290 nan 0.000 0.636 194 D N -0.080 120.421 120.400 0.168 0.000 2.323 194 D HA 0.062 4.702 4.640 -0.000 0.000 0.209 194 D C 0.556 176.940 176.300 0.139 0.000 0.973 194 D CA 0.784 54.875 54.000 0.152 0.000 0.874 194 D CB 0.177 40.989 40.800 0.020 0.000 0.930 194 D HN 0.423 nan 8.370 nan 0.000 0.521 195 D N 0.392 120.874 120.400 0.137 0.000 2.354 195 D HA 0.234 4.873 4.640 -0.000 0.000 0.247 195 D C 0.522 176.933 176.300 0.185 0.000 1.138 195 D CA -0.267 53.801 54.000 0.113 0.000 0.958 195 D CB 2.041 42.899 40.800 0.096 0.000 1.144 195 D HN -0.113 nan 8.370 nan 0.000 0.458 196 V N -1.431 118.578 119.914 0.157 0.000 2.925 196 V HA 0.614 4.733 4.120 -0.000 0.000 0.311 196 V C -1.636 174.625 176.094 0.279 0.000 1.104 196 V CA -0.860 61.623 62.300 0.306 0.000 0.954 196 V CB 1.631 33.620 31.823 0.277 0.000 1.022 196 V HN 0.380 nan 8.190 nan 0.000 0.427 197 Y N 3.021 123.534 120.300 0.355 0.000 2.361 197 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 197 Y C -0.495 175.636 175.900 0.385 0.000 0.965 197 Y CA -0.892 57.403 58.100 0.325 0.000 1.091 197 Y CB 2.120 40.625 38.460 0.075 0.000 1.182 197 Y HN 0.841 nan 8.280 nan 0.000 0.450 198 F N 4.261 124.356 119.950 0.241 0.000 2.445 198 F HA 0.512 5.039 4.527 -0.000 0.000 0.359 198 F C -0.411 175.374 175.800 -0.024 0.000 1.101 198 F CA -0.671 57.212 58.000 -0.194 0.000 1.177 198 F CB 0.467 39.352 39.000 -0.191 0.000 1.110 198 F HN 0.179 nan 8.300 nan 0.000 0.522 199 V N 6.519 126.216 119.914 -0.361 0.000 2.455 199 V HA 0.459 4.579 4.120 -0.000 0.000 0.273 199 V C 0.291 176.329 176.094 -0.093 0.000 1.045 199 V CA -0.182 61.984 62.300 -0.223 0.000 0.976 199 V CB 0.635 32.170 31.823 -0.480 0.000 0.993 199 V HN 0.892 nan 8.190 nan 0.000 0.475 200 A N 4.231 127.160 122.820 0.182 0.000 3.216 200 A HA 0.529 4.849 4.320 -0.000 0.000 0.321 200 A C -0.503 177.209 177.584 0.213 0.000 1.042 200 A CA -0.433 51.778 52.037 0.291 0.000 0.838 200 A CB 0.142 19.367 19.000 0.375 0.000 1.136 200 A HN 0.725 nan 8.150 nan 0.000 0.483 201 D N 0.479 120.961 120.400 0.137 0.000 2.780 201 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 201 D C 0.222 176.571 176.300 0.081 0.000 1.135 201 D CA -0.350 53.704 54.000 0.090 0.000 0.859 201 D CB 1.658 42.476 40.800 0.030 0.000 1.530 201 D HN 0.222 nan 8.370 nan 0.000 0.493 202 Q N 2.022 121.861 119.800 0.065 0.000 2.364 202 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 202 Q C 1.475 177.479 176.000 0.006 0.000 0.970 202 Q CA 0.820 56.643 55.803 0.033 0.000 0.888 202 Q CB 0.081 28.831 28.738 0.021 0.000 0.951 202 Q HN 0.459 nan 8.270 nan 0.000 0.469 203 R N -0.074 120.431 120.500 0.008 0.000 2.236 203 R HA 0.130 4.470 4.340 -0.000 0.000 0.208 203 R C 0.649 176.960 176.300 0.018 0.000 1.036 203 R CA 0.626 56.721 56.100 -0.008 0.000 1.001 203 R CB 0.078 30.375 30.300 -0.006 0.000 0.896 203 R HN 0.257 nan 8.270 nan 0.000 0.464 204 G N -0.301 108.528 108.800 0.047 0.000 2.705 204 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.686 204 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.686 204 G C -0.107 174.902 174.900 0.183 0.000 1.285 204 G CA -0.294 44.861 45.100 0.093 0.000 0.800 204 G HN 0.340 nan 8.290 nan 0.000 0.611 205 Y N 0.596 120.923 120.300 0.046 0.000 2.333 205 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 205 Y C 2.789 178.755 175.900 0.109 0.000 1.144 205 Y CA 1.777 59.911 58.100 0.058 0.000 1.228 205 Y CB 0.175 38.663 38.460 0.047 0.000 0.985 205 Y HN 0.825 nan 8.280 nan 0.000 0.542 206 E N 0.227 120.598 120.200 0.285 0.000 2.331 206 E HA -0.212 4.138 4.350 -0.000 0.000 0.199 206 E C 2.005 178.826 176.600 0.368 0.000 1.008 206 E CA 0.757 57.320 56.400 0.272 0.000 0.843 206 E CB -0.332 29.576 29.700 0.346 0.000 0.761 206 E HN 0.471 nan 8.360 nan 0.000 0.507 207 A N 1.632 124.638 122.820 0.310 0.000 1.986 207 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 207 A C 2.467 180.228 177.584 0.296 0.000 1.171 207 A CA 1.536 53.742 52.037 0.282 0.000 0.640 207 A CB -0.773 18.314 19.000 0.144 0.000 0.811 207 A HN 0.223 nan 8.150 nan 0.000 0.451 208 V N -0.553 119.508 119.914 0.245 0.000 2.343 208 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 208 V C 2.556 178.797 176.094 0.246 0.000 1.051 208 V CA 2.038 64.463 62.300 0.208 0.000 1.036 208 V CB -0.647 31.277 31.823 0.168 0.000 0.654 208 V HN 0.409 nan 8.190 nan 0.000 0.451 209 V N -1.382 118.647 119.914 0.192 0.000 2.358 209 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 209 V C 2.148 178.283 176.094 0.069 0.000 1.047 209 V CA 1.925 64.288 62.300 0.105 0.000 1.035 209 V CB -0.766 31.061 31.823 0.007 0.000 0.658 209 V HN 0.519 nan 8.190 nan 0.000 0.452 210 Y N -1.031 119.346 120.300 0.129 0.000 2.224 210 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 210 Y C 2.430 178.391 175.900 0.102 0.000 1.146 210 Y CA 2.314 60.470 58.100 0.093 0.000 1.182 210 Y CB -0.566 37.950 38.460 0.092 0.000 0.983 210 Y HN 0.354 nan 8.280 nan 0.000 0.524 211 Y N 0.183 120.593 120.300 0.183 0.000 2.163 211 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 211 Y C 1.991 177.950 175.900 0.098 0.000 1.136 211 Y CA 1.472 59.639 58.100 0.112 0.000 1.147 211 Y CB -0.689 37.820 38.460 0.083 0.000 0.987 211 Y HN 0.015 nan 8.280 nan 0.000 0.509 212 L N 0.075 121.350 121.223 0.086 0.000 2.042 212 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 212 L C 2.817 179.704 176.870 0.027 0.000 1.076 212 L CA 1.329 56.185 54.840 0.027 0.000 0.749 212 L CB -1.052 41.143 42.059 0.227 0.000 0.893 212 L HN 0.386 nan 8.230 nan 0.000 0.432 213 A N 0.188 123.000 122.820 -0.015 0.000 1.933 213 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 213 A C 2.315 179.671 177.584 -0.380 0.000 1.175 213 A CA 1.617 53.524 52.037 -0.216 0.000 0.628 213 A CB -1.136 17.743 19.000 -0.203 0.000 0.814 213 A HN 0.456 nan 8.150 nan 0.000 0.444 214 G N -1.372 107.304 108.800 -0.206 0.000 2.679 214 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.212 214 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.212 214 G C 1.261 176.043 174.900 -0.196 0.000 1.137 214 G CA 0.424 45.412 45.100 -0.186 0.000 0.787 214 G HN 0.518 nan 8.290 nan 0.000 0.534 215 Q N -0.505 119.183 119.800 -0.186 0.000 2.482 215 Q HA 0.025 4.365 4.340 -0.000 0.000 0.209 215 Q C 1.075 177.111 176.000 0.061 0.000 0.961 215 Q CA 0.668 56.419 55.803 -0.088 0.000 0.945 215 Q CB 0.070 28.764 28.738 -0.073 0.000 1.012 215 Q HN 0.983 nan 8.270 nan 0.000 0.515 216 Y N -4.595 115.658 120.300 -0.078 0.000 2.673 216 Y HA 0.340 4.890 4.550 -0.000 0.000 0.289 216 Y C -0.041 175.833 175.900 -0.044 0.000 0.975 216 Y CA -0.682 57.385 58.100 -0.055 0.000 1.163 216 Y CB 0.406 38.835 38.460 -0.053 0.000 1.425 216 Y HN -0.172 nan 8.280 nan 0.000 0.588 217 L N 2.874 123.752 121.223 -0.575 0.000 2.344 217 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 217 L C -0.194 176.556 176.870 -0.199 0.000 1.035 217 L CA -1.408 53.188 54.840 -0.406 0.000 0.807 217 L CB 1.689 43.435 42.059 -0.523 0.000 1.237 217 L HN 0.097 nan 8.230 nan 0.000 0.442 218 K N 0.990 121.320 120.400 -0.116 0.000 2.298 218 K HA 0.448 4.768 4.320 -0.000 0.000 0.280 218 K C -0.255 176.310 176.600 -0.057 0.000 1.032 218 K CA -0.259 55.988 56.287 -0.068 0.000 0.958 218 K CB 0.582 33.059 32.500 -0.039 0.000 0.978 218 K HN 0.748 nan 8.250 nan 0.000 0.472 219 T N -1.038 113.492 114.554 -0.040 0.000 2.907 219 T HA 0.169 4.519 4.350 -0.000 0.000 0.292 219 T C -0.529 174.164 174.700 -0.011 0.000 1.043 219 T CA -1.115 60.973 62.100 -0.021 0.000 1.003 219 T CB 1.600 70.459 68.868 -0.015 0.000 1.084 219 T HN 0.519 nan 8.240 nan 0.000 0.483 220 D N 1.138 121.536 120.400 -0.004 0.000 2.455 220 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 220 D C 1.189 177.487 176.300 -0.002 0.000 1.138 220 D CA -0.140 53.859 54.000 -0.002 0.000 0.877 220 D CB 0.754 41.555 40.800 0.001 0.000 1.187 220 D HN 0.623 nan 8.370 nan 0.000 0.451 221 D N 3.375 123.774 120.400 -0.003 0.000 2.310 221 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 221 D C 0.854 177.154 176.300 -0.001 0.000 0.965 221 D CA 1.154 55.153 54.000 -0.002 0.000 0.879 221 D CB 0.138 40.937 40.800 -0.002 0.000 0.921 221 D HN 0.387 nan 8.370 nan 0.000 0.510 222 K N 0.404 120.803 120.400 -0.002 0.000 2.157 222 K HA 0.107 4.427 4.320 -0.000 0.000 0.207 222 K C 2.420 179.018 176.600 -0.004 0.000 1.030 222 K CA 0.343 56.629 56.287 -0.002 0.000 0.965 222 K CB -0.181 32.317 32.500 -0.002 0.000 0.877 222 K HN -0.076 nan 8.250 nan 0.000 0.460 223 S N -0.027 115.671 115.700 -0.003 0.000 2.369 223 S HA -0.165 4.304 4.470 -0.000 0.000 0.225 223 S C 1.565 176.160 174.600 -0.007 0.000 1.043 223 S CA 1.947 60.145 58.200 -0.005 0.000 1.074 223 S CB -0.520 62.681 63.200 0.000 0.000 0.962 223 S HN 0.691 nan 8.310 nan 0.000 0.433 224 G N 0.639 109.438 108.800 -0.002 0.000 2.175 224 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 224 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 224 G C -0.016 174.891 174.900 0.011 0.000 0.982 224 G CA 0.222 45.323 45.100 0.002 0.000 0.641 224 G HN 0.479 nan 8.290 nan 0.000 0.527 225 K N 0.204 120.612 120.400 0.012 0.000 2.414 225 K HA 0.391 4.711 4.320 -0.000 0.000 0.272 225 K C 0.727 177.347 176.600 0.033 0.000 0.993 225 K CA -0.214 56.092 56.287 0.032 0.000 0.964 225 K CB 0.831 33.348 32.500 0.028 0.000 0.925 225 K HN 0.295 nan 8.250 nan 0.000 0.487 226 I N 2.779 123.381 120.570 0.055 0.000 2.533 226 I HA -0.099 4.071 4.170 -0.000 0.000 0.284 226 I C 1.076 177.195 176.117 0.002 0.000 1.109 226 I CA 0.107 61.415 61.300 0.013 0.000 1.412 226 I CB 0.712 38.710 38.000 -0.004 0.000 1.396 226 I HN 0.439 nan 8.210 nan 0.000 0.543 227 V N 0.815 120.720 119.914 -0.015 0.000 3.330 227 V HA 0.230 4.350 4.120 -0.000 0.000 0.309 227 V C 0.447 176.529 176.094 -0.020 0.000 1.481 227 V CA -0.440 61.854 62.300 -0.010 0.000 1.068 227 V CB 0.020 31.839 31.823 -0.005 0.000 0.935 227 V HN 0.673 nan 8.190 nan 0.000 0.453 228 D N 3.787 124.165 120.400 -0.037 0.000 2.450 228 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 228 D C -1.302 174.978 176.300 -0.032 0.000 1.162 228 D CA -1.189 52.787 54.000 -0.040 0.000 0.879 228 D CB 2.179 42.937 40.800 -0.070 0.000 1.163 228 D HN 0.223 nan 8.370 nan 0.000 0.472 229 P HA 0.009 nan 4.420 nan 0.000 0.242 229 P C 0.842 178.130 177.300 -0.020 0.000 1.197 229 P CA 0.343 63.435 63.100 -0.013 0.000 0.765 229 P CB 0.330 32.030 31.700 -0.001 0.000 0.936 230 R N -0.815 119.670 120.500 -0.025 0.000 2.276 230 R HA 0.082 4.422 4.340 -0.000 0.000 0.203 230 R C 0.604 176.873 176.300 -0.051 0.000 1.017 230 R CA 0.068 56.151 56.100 -0.028 0.000 1.010 230 R CB -0.236 30.061 30.300 -0.006 0.000 0.900 230 R HN 0.157 nan 8.270 nan 0.000 0.469 231 L N 1.515 122.704 121.223 -0.056 0.000 2.287 231 L HA 0.233 4.573 4.340 -0.000 0.000 0.287 231 L C -1.149 175.680 176.870 -0.069 0.000 1.022 231 L CA -0.197 54.601 54.840 -0.071 0.000 0.814 231 L CB 1.559 43.572 42.059 -0.076 0.000 1.217 231 L HN -0.100 nan 8.230 nan 0.000 0.420 232 Q N 6.337 126.082 119.800 -0.092 0.000 2.339 232 Q HA 0.445 4.785 4.340 -0.000 0.000 0.268 232 Q C -0.911 175.035 176.000 -0.091 0.000 1.027 232 Q CA -0.422 55.335 55.803 -0.078 0.000 0.759 232 Q CB 2.306 30.989 28.738 -0.092 0.000 1.244 232 Q HN 0.697 nan 8.270 nan 0.000 0.464 233 L N 1.723 122.906 121.223 -0.068 0.000 2.468 233 L HA 0.316 4.655 4.340 -0.000 0.000 0.254 233 L C 0.809 177.632 176.870 -0.078 0.000 1.171 233 L CA -0.563 54.227 54.840 -0.084 0.000 0.809 233 L CB 0.359 42.389 42.059 -0.048 0.000 1.155 233 L HN 0.674 nan 8.230 nan 0.000 0.473 234 N N 0.265 118.900 118.700 -0.108 0.000 2.725 234 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 234 N C -0.802 174.658 175.510 -0.084 0.000 1.103 234 N CA 0.831 53.827 53.050 -0.090 0.000 0.707 234 N CB -0.795 37.674 38.487 -0.030 0.000 1.043 234 N HN 0.459 nan 8.380 nan 0.000 0.553 235 K N 0.999 121.325 120.400 -0.124 0.000 2.404 235 K HA 0.375 4.695 4.320 -0.000 0.000 0.257 235 K C -0.271 176.247 176.600 -0.136 0.000 1.026 235 K CA -0.450 55.784 56.287 -0.088 0.000 0.951 235 K CB 1.636 34.077 32.500 -0.097 0.000 1.203 235 K HN -0.108 nan 8.250 nan 0.000 0.446 236 V N 4.138 123.995 119.914 -0.095 0.000 2.353 236 V HA 0.120 4.240 4.120 -0.000 0.000 0.264 236 V C 0.519 176.590 176.094 -0.038 0.000 1.049 236 V CA -0.868 61.374 62.300 -0.097 0.000 0.896 236 V CB 1.137 32.973 31.823 0.021 0.000 1.025 236 V HN 0.317 nan 8.190 nan 0.000 0.475 237 V N 7.638 127.512 119.914 -0.066 0.000 2.572 237 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 237 V C 1.200 177.267 176.094 -0.044 0.000 1.039 237 V CA 0.012 62.282 62.300 -0.050 0.000 1.055 237 V CB 0.969 32.743 31.823 -0.083 0.000 0.969 237 V HN 0.820 nan 8.190 nan 0.000 0.482 238 R N 2.552 123.026 120.500 -0.043 0.000 2.469 238 R HA 0.354 4.694 4.340 -0.000 0.000 0.250 238 R C 0.305 176.552 176.300 -0.089 0.000 0.909 238 R CA 0.010 56.082 56.100 -0.046 0.000 1.050 238 R CB 0.906 31.197 30.300 -0.015 0.000 1.256 238 R HN 0.802 nan 8.270 nan 0.000 0.550 239 E N 0.531 120.668 120.200 -0.105 0.000 2.335 239 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 239 E C -1.420 175.095 176.600 -0.143 0.000 0.918 239 E CA -0.407 55.913 56.400 -0.133 0.000 0.765 239 E CB 1.951 31.613 29.700 -0.063 0.000 1.218 239 E HN -0.065 nan 8.360 nan 0.000 0.425 240 I N 4.239 124.682 120.570 -0.212 0.000 2.439 240 I HA 0.327 4.497 4.170 -0.000 0.000 0.283 240 I C -0.548 175.630 176.117 0.102 0.000 1.023 240 I CA -0.662 60.578 61.300 -0.100 0.000 1.100 240 I CB 1.509 39.369 38.000 -0.233 0.000 1.238 240 I HN 0.210 nan 8.210 nan 0.000 0.445 241 K N 6.954 127.426 120.400 0.119 0.000 2.159 241 K HA 0.596 4.916 4.320 -0.000 0.000 0.266 241 K C -1.334 175.389 176.600 0.204 0.000 0.975 241 K CA -0.681 55.676 56.287 0.116 0.000 0.865 241 K CB 1.965 34.475 32.500 0.016 0.000 1.087 241 K HN 0.488 nan 8.250 nan 0.000 0.446 242 Y N -1.687 118.639 120.300 0.043 0.000 2.588 242 Y HA 0.652 5.202 4.550 -0.000 0.000 0.343 242 Y C -0.449 175.461 175.900 0.017 0.000 1.065 242 Y CA -1.101 57.016 58.100 0.029 0.000 1.038 242 Y CB 1.708 40.198 38.460 0.051 0.000 1.297 242 Y HN 0.639 nan 8.280 nan 0.000 0.467 243 S N -0.512 115.233 115.700 0.075 0.000 2.705 243 S HA 0.564 5.034 4.470 -0.000 0.000 0.280 243 S C -2.764 171.873 174.600 0.063 0.000 1.174 243 S CA -1.474 56.727 58.200 0.001 0.000 0.823 243 S CB 1.610 64.793 63.200 -0.029 0.000 1.162 243 S HN 0.412 nan 8.310 nan 0.000 0.487 244 P HA 0.175 nan 4.420 nan 0.000 0.223 244 P C 1.211 178.516 177.300 0.008 0.000 1.151 244 P CA 1.230 64.354 63.100 0.040 0.000 0.787 244 P CB -0.319 31.399 31.700 0.030 0.000 0.788 245 G N -1.839 106.956 108.800 -0.009 0.000 2.796 245 G HA2 0.446 4.405 3.960 -0.000 0.000 0.210 245 G HA3 0.446 4.405 3.960 -0.000 0.000 0.210 245 G C 0.598 175.453 174.900 -0.075 0.000 1.146 245 G CA 0.551 45.630 45.100 -0.035 0.000 0.779 245 G HN 0.524 nan 8.290 nan 0.000 0.535 246 G N -1.309 107.453 108.800 -0.063 0.000 2.341 246 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 246 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 246 G C -1.641 173.247 174.900 -0.021 0.000 1.274 246 G CA 0.252 45.294 45.100 -0.097 0.000 0.853 246 G HN 1.075 nan 8.290 nan 0.000 0.493 247 V N -3.463 116.445 119.914 -0.010 0.000 3.159 247 V HA 0.988 5.108 4.120 -0.000 0.000 0.308 247 V C -0.623 175.497 176.094 0.044 0.000 1.190 247 V CA -0.624 61.708 62.300 0.053 0.000 1.037 247 V CB 1.536 33.401 31.823 0.070 0.000 1.060 247 V HN 1.131 nan 8.190 nan 0.000 0.437 248 T N 1.512 116.102 114.554 0.059 0.000 2.916 248 T HA 0.739 5.089 4.350 -0.000 0.000 0.298 248 T C -1.031 173.703 174.700 0.056 0.000 1.031 248 T CA -0.459 61.672 62.100 0.050 0.000 0.993 248 T CB 1.740 70.624 68.868 0.026 0.000 1.045 248 T HN 0.871 nan 8.240 nan 0.000 0.454 249 V N 3.638 123.600 119.914 0.080 0.000 2.531 249 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 249 V C -0.504 175.660 176.094 0.116 0.000 1.034 249 V CA -0.971 61.374 62.300 0.074 0.000 0.865 249 V CB 1.948 33.814 31.823 0.073 0.000 0.995 249 V HN 0.729 nan 8.190 nan 0.000 0.424 250 K N 2.703 123.134 120.400 0.052 0.000 2.244 250 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 250 K C -0.041 176.589 176.600 0.050 0.000 0.951 250 K CA -0.586 55.727 56.287 0.043 0.000 0.826 250 K CB 2.170 34.668 32.500 -0.003 0.000 1.108 250 K HN 0.830 nan 8.250 nan 0.000 0.433 251 T N -1.863 112.740 114.554 0.082 0.000 2.927 251 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 251 T C 1.136 175.856 174.700 0.032 0.000 0.998 251 T CA -0.805 61.335 62.100 0.066 0.000 1.019 251 T CB 1.674 70.614 68.868 0.119 0.000 1.061 251 T HN 0.690 nan 8.240 nan 0.000 0.518 252 E N 0.308 120.524 120.200 0.028 0.000 2.204 252 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 252 E C 1.130 177.742 176.600 0.021 0.000 0.990 252 E CA 1.416 57.832 56.400 0.026 0.000 0.821 252 E CB -0.094 29.632 29.700 0.042 0.000 0.750 252 E HN 0.816 nan 8.360 nan 0.000 0.477 253 D N -0.780 119.635 120.400 0.025 0.000 2.336 253 D HA -0.096 4.544 4.640 -0.000 0.000 0.229 253 D C 0.183 176.484 176.300 0.002 0.000 1.061 253 D CA 0.259 54.269 54.000 0.017 0.000 0.875 253 D CB -0.026 40.788 40.800 0.023 0.000 0.904 253 D HN 0.152 nan 8.370 nan 0.000 0.525 254 N N -1.434 117.263 118.700 -0.004 0.000 2.955 254 N HA -0.156 4.584 4.740 -0.000 0.000 0.199 254 N C -0.527 174.941 175.510 -0.069 0.000 0.939 254 N CA 0.796 53.829 53.050 -0.030 0.000 1.028 254 N CB -1.636 36.833 38.487 -0.030 0.000 1.000 254 N HN 0.154 nan 8.380 nan 0.000 0.577 255 S N 0.735 116.389 115.700 -0.078 0.000 2.576 255 S HA 0.389 4.859 4.470 -0.000 0.000 0.272 255 S C 0.503 174.921 174.600 -0.304 0.000 1.352 255 S CA -0.070 57.988 58.200 -0.238 0.000 1.021 255 S CB 1.796 64.865 63.200 -0.219 0.000 0.887 255 S HN 0.155 nan 8.310 nan 0.000 0.542 256 V N 2.701 122.306 119.914 -0.515 0.000 2.638 256 V HA 0.493 4.613 4.120 -0.000 0.000 0.306 256 V C -1.444 174.350 176.094 -0.500 0.000 1.052 256 V CA -0.659 61.436 62.300 -0.342 0.000 0.885 256 V CB 1.251 32.968 31.823 -0.178 0.000 0.999 256 V HN 0.839 nan 8.190 nan 0.000 0.424 257 Y N 1.055 121.341 120.300 -0.022 0.000 2.570 257 Y HA 0.738 5.288 4.550 -0.000 0.000 0.345 257 Y C 0.412 176.302 175.900 -0.017 0.000 1.014 257 Y CA -0.726 57.362 58.100 -0.019 0.000 1.063 257 Y CB 2.553 41.000 38.460 -0.021 0.000 1.272 257 Y HN 0.537 nan 8.280 nan 0.000 0.477 258 S N 0.721 116.509 115.700 0.147 0.000 2.542 258 S HA 0.952 5.422 4.470 -0.000 0.000 0.293 258 S C -0.948 173.689 174.600 0.062 0.000 1.089 258 S CA -0.629 57.614 58.200 0.073 0.000 0.961 258 S CB 1.886 65.108 63.200 0.037 0.000 1.062 258 S HN 0.849 nan 8.310 nan 0.000 0.483 259 A N 1.019 123.857 122.820 0.030 0.000 2.536 259 A HA 0.646 4.966 4.320 -0.000 0.000 0.293 259 A C -0.698 176.863 177.584 -0.038 0.000 1.119 259 A CA -0.585 51.462 52.037 0.016 0.000 0.654 259 A CB 0.317 19.336 19.000 0.032 0.000 1.291 259 A HN 0.608 nan 8.150 nan 0.000 0.439 260 D N -1.059 119.306 120.400 -0.058 0.000 2.271 260 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 260 D C -0.538 175.363 176.300 -0.666 0.000 0.967 260 D CA 1.909 55.738 54.000 -0.285 0.000 0.867 260 D CB 0.131 40.846 40.800 -0.141 0.000 0.960 260 D HN 0.437 nan 8.370 nan 0.000 0.509 261 Y N -1.259 119.050 120.300 0.015 0.000 2.625 261 Y HA 0.449 4.999 4.550 -0.000 0.000 0.338 261 Y C -0.614 175.286 175.900 -0.000 0.000 1.123 261 Y CA -1.129 56.986 58.100 0.025 0.000 1.046 261 Y CB 2.282 40.718 38.460 -0.040 0.000 1.299 261 Y HN -0.383 nan 8.280 nan 0.000 0.464 262 V N 3.135 123.155 119.914 0.177 0.000 2.760 262 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 262 V C -1.542 174.563 176.094 0.019 0.000 1.077 262 V CA -0.732 61.601 62.300 0.055 0.000 0.910 262 V CB 1.826 33.658 31.823 0.014 0.000 1.008 262 V HN 0.759 nan 8.190 nan 0.000 0.424 263 M N 7.640 127.219 119.600 -0.036 0.000 2.078 263 M HA 0.611 5.091 4.480 -0.000 0.000 0.320 263 M C -1.502 174.744 176.300 -0.090 0.000 0.969 263 M CA -0.109 55.151 55.300 -0.067 0.000 0.929 263 M CB 1.410 33.965 32.600 -0.076 0.000 1.504 263 M HN 0.371 nan 8.290 nan 0.000 0.419 264 V N 4.825 124.644 119.914 -0.159 0.000 2.385 264 V HA 0.387 4.507 4.120 -0.000 0.000 0.269 264 V C 0.632 176.759 176.094 0.055 0.000 1.043 264 V CA 0.174 62.439 62.300 -0.058 0.000 0.906 264 V CB 0.767 32.542 31.823 -0.078 0.000 0.995 264 V HN 1.013 nan 8.190 nan 0.000 0.467 265 S N 3.175 118.911 115.700 0.061 0.000 2.629 265 S HA 0.397 4.867 4.470 -0.000 0.000 0.236 265 S C 0.742 175.428 174.600 0.144 0.000 1.010 265 S CA 0.228 58.487 58.200 0.098 0.000 0.981 265 S CB 0.386 63.613 63.200 0.045 0.000 0.919 265 S HN 0.918 nan 8.310 nan 0.000 0.514 266 A N 2.570 125.466 122.820 0.127 0.000 2.466 266 A HA 0.564 4.884 4.320 -0.000 0.000 0.238 266 A C 0.879 178.547 177.584 0.140 0.000 1.074 266 A CA 0.124 52.215 52.037 0.089 0.000 0.774 266 A CB -0.128 18.907 19.000 0.058 0.000 1.015 266 A HN 0.999 nan 8.150 nan 0.000 0.498 267 S N 1.228 116.979 115.700 0.084 0.000 2.572 267 S HA 0.092 4.561 4.470 -0.000 0.000 0.267 267 S C 1.077 175.533 174.600 -0.239 0.000 1.361 267 S CA 0.268 58.478 58.200 0.017 0.000 1.009 267 S CB 0.223 63.480 63.200 0.095 0.000 0.888 267 S HN 1.376 nan 8.310 nan 0.000 0.553 268 L N 2.479 123.360 121.223 -0.569 0.000 2.083 268 L HA 0.134 4.474 4.340 -0.000 0.000 0.209 268 L C 2.362 179.106 176.870 -0.210 0.000 1.083 268 L CA 2.436 56.955 54.840 -0.535 0.000 0.752 268 L CB -1.429 40.365 42.059 -0.441 0.000 0.899 268 L HN 0.963 nan 8.230 nan 0.000 0.433 269 G N -1.000 107.753 108.800 -0.078 0.000 2.440 269 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 269 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 269 G C 1.518 176.421 174.900 0.005 0.000 1.154 269 G CA 1.059 46.166 45.100 0.013 0.000 0.767 269 G HN 0.338 nan 8.290 nan 0.000 0.552 270 V N 0.838 120.751 119.914 -0.002 0.000 2.343 270 V HA -0.106 4.013 4.120 -0.000 0.000 0.247 270 V C 2.894 178.993 176.094 0.008 0.000 1.051 270 V CA 1.398 63.704 62.300 0.011 0.000 1.036 270 V CB -0.356 31.477 31.823 0.016 0.000 0.654 270 V HN 0.349 nan 8.190 nan 0.000 0.451 271 L N -0.623 120.579 121.223 -0.035 0.000 2.141 271 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 271 L C 2.569 179.359 176.870 -0.135 0.000 1.094 271 L CA 1.419 56.235 54.840 -0.040 0.000 0.763 271 L CB -0.492 41.494 42.059 -0.121 0.000 0.908 271 L HN 0.397 nan 8.230 nan 0.000 0.437 272 Q N -0.677 119.005 119.800 -0.196 0.000 2.369 272 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 272 Q C 2.214 178.287 176.000 0.122 0.000 0.963 272 Q CA 1.394 57.045 55.803 -0.252 0.000 0.894 272 Q CB 0.058 28.702 28.738 -0.158 0.000 0.965 272 Q HN 0.539 nan 8.270 nan 0.000 0.475 273 S N -0.486 115.261 115.700 0.079 0.000 2.562 273 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 273 S C 0.181 174.839 174.600 0.098 0.000 0.975 273 S CA 0.512 58.770 58.200 0.097 0.000 0.918 273 S CB 0.304 63.527 63.200 0.039 0.000 0.772 273 S HN 0.246 nan 8.310 nan 0.000 0.531 274 D N -0.772 119.698 120.400 0.117 0.000 3.006 274 D HA -0.135 4.505 4.640 -0.000 0.000 0.205 274 D C 0.467 176.800 176.300 0.054 0.000 1.075 274 D CA 0.874 54.934 54.000 0.099 0.000 1.000 274 D CB -1.743 39.110 40.800 0.088 0.000 1.097 274 D HN 0.477 nan 8.370 nan 0.000 0.426 275 L N 0.278 121.525 121.223 0.040 0.000 2.093 275 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 275 L C 0.769 177.641 176.870 0.003 0.000 1.085 275 L CA 1.552 56.404 54.840 0.021 0.000 0.755 275 L CB 0.082 42.160 42.059 0.030 0.000 0.904 275 L HN 0.176 nan 8.230 nan 0.000 0.435 276 I N 0.620 121.186 120.570 -0.007 0.000 2.312 276 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 276 I C -0.069 175.956 176.117 -0.153 0.000 1.008 276 I CA -0.285 60.942 61.300 -0.122 0.000 1.226 276 I CB 1.214 39.081 38.000 -0.222 0.000 1.371 276 I HN 0.152 nan 8.210 nan 0.000 0.468 277 Q N 6.157 125.864 119.800 -0.155 0.000 2.279 277 Q HA 0.383 4.723 4.340 -0.000 0.000 0.256 277 Q C -1.512 174.379 176.000 -0.182 0.000 0.937 277 Q CA -0.425 55.334 55.803 -0.072 0.000 0.933 277 Q CB 0.911 29.632 28.738 -0.028 0.000 1.189 277 Q HN 0.450 nan 8.270 nan 0.000 0.417 278 F N 2.993 123.001 119.950 0.096 0.000 2.404 278 F HA 0.425 4.952 4.527 -0.000 0.000 0.339 278 F C 0.231 176.123 175.800 0.153 0.000 1.105 278 F CA -0.457 57.644 58.000 0.169 0.000 1.087 278 F CB 1.451 40.571 39.000 0.200 0.000 1.143 278 F HN 0.382 nan 8.300 nan 0.000 0.491 279 K N 5.457 126.037 120.400 0.300 0.000 2.613 279 K HA 0.386 4.706 4.320 -0.000 0.000 0.248 279 K C -2.835 173.619 176.600 -0.243 0.000 0.959 279 K CA -2.046 54.278 56.287 0.061 0.000 0.855 279 K CB 1.839 34.346 32.500 0.011 0.000 1.143 279 K HN 0.196 nan 8.250 nan 0.000 0.437 280 P HA 0.069 nan 4.420 nan 0.000 0.275 280 P C -0.908 176.470 177.300 0.129 0.000 1.266 280 P CA -0.390 62.649 63.100 -0.101 0.000 0.793 280 P CB 0.701 32.317 31.700 -0.139 0.000 1.074 281 K N 0.184 120.653 120.400 0.114 0.000 2.469 281 K HA 0.120 4.440 4.320 -0.000 0.000 0.274 281 K C 0.428 177.097 176.600 0.115 0.000 0.983 281 K CA -0.152 56.220 56.287 0.142 0.000 0.974 281 K CB -0.183 32.361 32.500 0.072 0.000 0.913 281 K HN 0.364 nan 8.250 nan 0.000 0.493 282 L N 4.136 125.370 121.223 0.018 0.000 2.483 282 L HA 0.083 4.423 4.340 -0.000 0.000 0.275 282 L C -1.713 175.040 176.870 -0.196 0.000 1.220 282 L CA -1.730 53.007 54.840 -0.172 0.000 0.833 282 L CB -0.133 41.676 42.059 -0.416 0.000 1.102 282 L HN 0.452 nan 8.230 nan 0.000 0.490 283 P HA 0.047 nan 4.420 nan 0.000 0.270 283 P C 0.549 177.630 177.300 -0.364 0.000 1.223 283 P CA -0.259 62.675 63.100 -0.277 0.000 0.785 283 P CB 0.480 32.005 31.700 -0.292 0.000 0.923 284 T N 0.512 114.977 114.554 -0.148 0.000 2.699 284 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 284 T C 1.548 176.204 174.700 -0.073 0.000 1.036 284 T CA 1.703 63.759 62.100 -0.074 0.000 1.147 284 T CB -0.591 68.294 68.868 0.027 0.000 0.862 284 T HN 0.635 nan 8.240 nan 0.000 0.446 285 W N 2.403 123.693 121.300 -0.016 0.000 2.342 285 W HA -0.082 4.578 4.660 -0.000 0.000 0.297 285 W C 1.915 178.389 176.519 -0.076 0.000 1.213 285 W CA 1.235 58.563 57.345 -0.028 0.000 1.251 285 W CB -0.827 28.619 29.460 -0.023 0.000 1.136 285 W HN 0.167 nan 8.180 nan 0.000 0.526 286 K N 1.607 121.391 120.400 -1.028 0.000 2.031 286 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 286 K C 2.008 178.310 176.600 -0.497 0.000 1.049 286 K CA 2.189 57.855 56.287 -1.035 0.000 0.939 286 K CB -0.876 30.724 32.500 -1.500 0.000 0.717 286 K HN 0.023 nan 8.250 nan 0.000 0.438 287 V N 1.700 121.393 119.914 -0.369 0.000 2.392 287 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 287 V C 2.407 178.514 176.094 0.021 0.000 1.059 287 V CA 2.054 64.278 62.300 -0.128 0.000 1.051 287 V CB -0.469 31.328 31.823 -0.043 0.000 0.658 287 V HN 0.324 nan 8.190 nan 0.000 0.455 288 R N -0.090 120.413 120.500 0.005 0.000 2.090 288 R HA -0.032 4.308 4.340 -0.000 0.000 0.228 288 R C 2.410 178.743 176.300 0.055 0.000 1.110 288 R CA 1.321 57.467 56.100 0.075 0.000 0.973 288 R CB -0.514 29.835 30.300 0.082 0.000 0.869 288 R HN 0.531 nan 8.270 nan 0.000 0.440 289 A N 1.367 124.183 122.820 -0.007 0.000 1.930 289 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 289 A C 2.136 179.659 177.584 -0.102 0.000 1.175 289 A CA 0.994 53.008 52.037 -0.037 0.000 0.627 289 A CB -0.384 18.568 19.000 -0.079 0.000 0.815 289 A HN 0.145 nan 8.150 nan 0.000 0.443 290 I N -1.953 118.494 120.570 -0.205 0.000 2.179 290 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 290 I C 2.251 178.192 176.117 -0.292 0.000 1.088 290 I CA 1.528 62.630 61.300 -0.329 0.000 1.357 290 I CB -0.371 37.317 38.000 -0.520 0.000 1.051 290 I HN 0.422 nan 8.210 nan 0.000 0.409 291 Y N 0.528 120.803 120.300 -0.040 0.000 2.439 291 Y HA -0.137 4.413 4.550 -0.000 0.000 0.292 291 Y C 2.622 178.534 175.900 0.020 0.000 1.130 291 Y CA 0.734 58.830 58.100 -0.006 0.000 1.254 291 Y CB -0.172 38.280 38.460 -0.012 0.000 1.000 291 Y HN 0.199 nan 8.280 nan 0.000 0.554 292 Q N -0.840 119.049 119.800 0.148 0.000 2.230 292 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 292 Q C 0.216 176.284 176.000 0.112 0.000 0.963 292 Q CA 0.515 56.391 55.803 0.120 0.000 0.866 292 Q CB -0.015 28.791 28.738 0.114 0.000 0.931 292 Q HN 0.286 nan 8.270 nan 0.000 0.452 293 F N 1.490 121.401 119.950 -0.065 0.000 2.406 293 F HA 0.051 4.578 4.527 -0.000 0.000 0.327 293 F C 0.143 175.915 175.800 -0.047 0.000 1.153 293 F CA -0.384 57.562 58.000 -0.089 0.000 1.218 293 F CB 0.780 39.709 39.000 -0.118 0.000 1.215 293 F HN -0.131 nan 8.300 nan 0.000 0.570 294 D N 3.020 123.235 120.400 -0.309 0.000 2.163 294 D HA 0.282 4.922 4.640 -0.000 0.000 0.248 294 D C -0.803 175.475 176.300 -0.036 0.000 1.035 294 D CA -0.261 53.654 54.000 -0.141 0.000 0.872 294 D CB 1.696 42.374 40.800 -0.203 0.000 1.183 294 D HN 0.322 nan 8.370 nan 0.000 0.445 295 M N 2.448 122.050 119.600 0.003 0.000 2.047 295 M HA 0.534 5.014 4.480 -0.000 0.000 0.342 295 M C -0.781 175.498 176.300 -0.036 0.000 1.058 295 M CA -0.441 54.871 55.300 0.020 0.000 0.991 295 M CB 0.841 33.469 32.600 0.047 0.000 1.474 295 M HN 0.376 nan 8.290 nan 0.000 0.419 296 A N 4.145 126.897 122.820 -0.114 0.000 2.272 296 A HA 0.806 5.126 4.320 -0.000 0.000 0.275 296 A C -0.927 176.480 177.584 -0.295 0.000 1.096 296 A CA -0.638 51.269 52.037 -0.216 0.000 0.822 296 A CB 0.712 19.560 19.000 -0.254 0.000 1.088 296 A HN 0.714 nan 8.150 nan 0.000 0.495 297 V N 0.079 119.846 119.914 -0.246 0.000 2.577 297 V HA 0.418 4.538 4.120 -0.000 0.000 0.303 297 V C -1.297 174.754 176.094 -0.071 0.000 1.042 297 V CA -0.286 61.931 62.300 -0.138 0.000 0.872 297 V CB 1.294 33.092 31.823 -0.043 0.000 0.998 297 V HN 0.796 nan 8.190 nan 0.000 0.423 298 Y N 2.598 122.787 120.300 -0.186 0.000 2.327 298 Y HA 0.623 5.173 4.550 -0.000 0.000 0.325 298 Y C -0.076 175.885 175.900 0.102 0.000 0.999 298 Y CA -0.195 57.886 58.100 -0.033 0.000 1.195 298 Y CB 1.895 40.344 38.460 -0.018 0.000 1.132 298 Y HN 0.660 nan 8.280 nan 0.000 0.455 299 T N 6.682 121.271 114.554 0.059 0.000 2.758 299 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 299 T C -0.676 174.024 174.700 -0.001 0.000 0.981 299 T CA -0.831 61.344 62.100 0.125 0.000 0.965 299 T CB 0.605 69.524 68.868 0.084 0.000 0.927 299 T HN 0.486 nan 8.240 nan 0.000 0.448 300 K N 3.628 124.100 120.400 0.119 0.000 2.257 300 K HA 0.392 4.712 4.320 -0.000 0.000 0.270 300 K C -0.396 176.099 176.600 -0.176 0.000 1.098 300 K CA -0.239 56.024 56.287 -0.040 0.000 0.943 300 K CB 0.463 33.066 32.500 0.172 0.000 1.316 300 K HN 0.562 nan 8.250 nan 0.000 0.447 301 I N 4.339 124.749 120.570 -0.266 0.000 2.297 301 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 301 I C -0.278 175.623 176.117 -0.360 0.000 1.033 301 I CA -0.591 60.587 61.300 -0.202 0.000 1.253 301 I CB 0.265 38.200 38.000 -0.109 0.000 1.396 301 I HN 0.304 nan 8.210 nan 0.000 0.476 302 F N 6.743 126.551 119.950 -0.237 0.000 2.385 302 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 302 F C 0.060 175.687 175.800 -0.289 0.000 1.100 302 F CA -0.384 57.398 58.000 -0.363 0.000 1.116 302 F CB 1.080 39.521 39.000 -0.932 0.000 1.166 302 F HN 0.193 nan 8.300 nan 0.000 0.511 303 L N 2.768 124.122 121.223 0.220 0.000 2.422 303 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 303 L C -0.757 176.303 176.870 0.316 0.000 0.984 303 L CA -0.831 54.145 54.840 0.228 0.000 0.819 303 L CB 2.350 44.491 42.059 0.137 0.000 1.330 303 L HN 0.487 nan 8.230 nan 0.000 0.410 304 K N 2.056 122.497 120.400 0.068 0.000 2.345 304 K HA 0.698 5.018 4.320 -0.000 0.000 0.255 304 K C -1.752 174.649 176.600 -0.331 0.000 0.934 304 K CA -0.430 55.854 56.287 -0.005 0.000 0.801 304 K CB 1.354 33.767 32.500 -0.146 0.000 1.137 304 K HN 0.329 nan 8.250 nan 0.000 0.424 305 F N 3.659 123.773 119.950 0.274 0.000 2.538 305 F HA 0.394 4.920 4.527 -0.000 0.000 0.325 305 F C -1.546 174.362 175.800 0.179 0.000 1.066 305 F CA -2.348 55.815 58.000 0.272 0.000 0.946 305 F CB 1.599 40.867 39.000 0.448 0.000 1.199 305 F HN 0.490 nan 8.300 nan 0.000 0.473 306 P HA -0.057 nan 4.420 nan 0.000 0.221 306 P C -0.700 176.697 177.300 0.163 0.000 1.150 306 P CA 1.137 64.347 63.100 0.184 0.000 0.800 306 P CB 0.198 31.989 31.700 0.152 0.000 0.787 307 R N -2.436 118.192 120.500 0.215 0.000 2.712 307 R HA 0.394 4.733 4.340 -0.000 0.000 0.272 307 R C -1.131 175.122 176.300 -0.078 0.000 1.032 307 R CA -1.154 54.979 56.100 0.054 0.000 0.874 307 R CB 0.880 31.188 30.300 0.014 0.000 1.256 307 R HN -0.300 nan 8.270 nan 0.000 0.468 308 K N 1.537 121.677 120.400 -0.433 0.000 2.249 308 K HA 0.211 4.531 4.320 -0.000 0.000 0.280 308 K C -0.710 175.305 176.600 -0.976 0.000 1.033 308 K CA -0.459 55.075 56.287 -1.255 0.000 0.946 308 K CB 0.446 32.151 32.500 -1.324 0.000 1.005 308 K HN 0.661 nan 8.250 nan 0.000 0.469 309 F N 1.116 120.418 119.950 -1.080 0.000 2.899 309 F HA 0.356 4.883 4.527 -0.000 0.000 0.337 309 F C -0.839 174.475 175.800 -0.810 0.000 1.129 309 F CA -1.276 56.308 58.000 -0.694 0.000 1.128 309 F CB -0.464 38.241 39.000 -0.491 0.000 1.154 309 F HN 0.437 nan 8.300 nan 0.000 0.531 310 W N 0.935 121.584 121.300 -1.086 0.000 2.671 310 W HA 0.900 5.560 4.660 -0.000 0.000 0.360 310 W C -2.940 173.251 176.519 -0.546 0.000 1.128 310 W CA -3.055 53.668 57.345 -1.036 0.000 1.184 310 W CB -0.641 28.143 29.460 -1.127 0.000 1.415 310 W HN -0.331 nan 8.180 nan 0.000 0.604 311 P HA 0.175 nan 4.420 nan 0.000 0.271 311 P C -0.904 176.369 177.300 -0.045 0.000 1.218 311 P CA -0.022 63.016 63.100 -0.104 0.000 0.780 311 P CB 0.855 32.543 31.700 -0.021 0.000 0.901 312 E N 0.363 120.502 120.200 -0.101 0.000 2.343 312 E HA 0.701 5.051 4.350 -0.000 0.000 0.270 312 E C -0.292 176.254 176.600 -0.091 0.000 0.895 312 E CA -0.916 55.440 56.400 -0.073 0.000 0.767 312 E CB 2.195 31.834 29.700 -0.101 0.000 1.248 312 E HN 0.682 nan 8.360 nan 0.000 0.440 313 G N 1.350 110.090 108.800 -0.100 0.000 2.334 313 G HA2 -0.101 3.858 3.960 -0.000 0.000 0.315 313 G HA3 -0.101 3.858 3.960 -0.000 0.000 0.315 313 G C -1.205 173.600 174.900 -0.158 0.000 1.284 313 G CA -1.043 43.988 45.100 -0.114 0.000 0.985 313 G HN 0.421 nan 8.290 nan 0.000 0.504 314 K N 0.438 120.724 120.400 -0.191 0.000 2.484 314 K HA 0.405 4.725 4.320 -0.000 0.000 0.280 314 K C 1.498 177.824 176.600 -0.456 0.000 1.013 314 K CA 1.566 57.657 56.287 -0.327 0.000 1.029 314 K CB -0.038 32.265 32.500 -0.329 0.000 0.902 314 K HN 2.340 nan 8.250 nan 0.000 0.481 315 G N 3.743 112.183 108.800 -0.599 0.000 2.168 315 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 315 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 315 G C 0.696 175.546 174.900 -0.084 0.000 0.977 315 G CA 0.224 45.031 45.100 -0.489 0.000 0.659 315 G HN 0.653 nan 8.290 nan 0.000 0.533 316 R N 0.236 120.671 120.500 -0.107 0.000 2.310 316 R HA 0.184 4.524 4.340 -0.000 0.000 0.202 316 R C 1.960 178.251 176.300 -0.015 0.000 0.933 316 R CA 0.830 56.915 56.100 -0.024 0.000 1.054 316 R CB -0.264 30.004 30.300 -0.055 0.000 0.985 316 R HN 0.760 nan 8.270 nan 0.000 0.489 317 E N -0.110 120.008 120.200 -0.136 0.000 2.085 317 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 317 E C -0.547 175.756 176.600 -0.494 0.000 0.994 317 E CA 0.931 57.083 56.400 -0.413 0.000 0.801 317 E CB 0.175 29.465 29.700 -0.683 0.000 0.743 317 E HN 0.079 nan 8.360 nan 0.000 0.453 318 F N -0.001 120.064 119.950 0.192 0.000 2.469 318 F HA 0.403 4.930 4.527 -0.000 0.000 0.332 318 F C -0.419 175.630 175.800 0.414 0.000 1.103 318 F CA -1.209 56.944 58.000 0.255 0.000 0.979 318 F CB 1.488 40.651 39.000 0.273 0.000 1.137 318 F HN -0.096 nan 8.300 nan 0.000 0.463 319 F N 0.870 121.032 119.950 0.353 0.000 2.631 319 F HA 0.837 5.364 4.527 -0.000 0.000 0.308 319 F C -2.074 173.956 175.800 0.384 0.000 1.097 319 F CA -1.382 56.822 58.000 0.340 0.000 0.952 319 F CB 1.323 40.536 39.000 0.356 0.000 1.307 319 F HN 0.172 nan 8.300 nan 0.000 0.450 320 L N 2.224 123.739 121.223 0.487 0.000 2.333 320 L HA 0.492 4.832 4.340 -0.000 0.000 0.269 320 L C -1.586 175.603 176.870 0.530 0.000 1.010 320 L CA -1.232 53.842 54.840 0.390 0.000 0.818 320 L CB 2.282 44.480 42.059 0.232 0.000 1.306 320 L HN 0.754 nan 8.230 nan 0.000 0.430 321 Y N 1.429 121.931 120.300 0.336 0.000 2.328 321 Y HA 0.573 5.123 4.550 -0.000 0.000 0.333 321 Y C -0.016 176.030 175.900 0.243 0.000 0.958 321 Y CA -1.200 57.080 58.100 0.300 0.000 1.167 321 Y CB 1.623 40.266 38.460 0.305 0.000 1.151 321 Y HN 0.571 nan 8.280 nan 0.000 0.470 322 A N 5.148 127.890 122.820 -0.129 0.000 3.056 322 A HA 0.336 4.656 4.320 -0.000 0.000 0.274 322 A C 0.462 177.839 177.584 -0.344 0.000 1.661 322 A CA 0.001 51.956 52.037 -0.138 0.000 1.363 322 A CB -0.910 18.131 19.000 0.069 0.000 1.139 322 A HN 0.665 nan 8.150 nan 0.000 0.598 323 S N 0.711 116.152 115.700 -0.431 0.000 2.593 323 S HA 0.195 4.665 4.470 -0.000 0.000 0.269 323 S C 1.639 176.192 174.600 -0.079 0.000 1.334 323 S CA 0.151 58.193 58.200 -0.263 0.000 1.015 323 S CB 0.529 63.762 63.200 0.056 0.000 0.912 323 S HN 1.132 nan 8.310 nan 0.000 0.541 324 S N 2.785 118.463 115.700 -0.036 0.000 2.561 324 S HA 0.055 4.525 4.470 -0.000 0.000 0.225 324 S C 0.734 175.326 174.600 -0.013 0.000 0.977 324 S CA 0.003 58.195 58.200 -0.013 0.000 0.926 324 S CB -0.201 62.995 63.200 -0.005 0.000 0.769 324 S HN 0.709 nan 8.310 nan 0.000 0.533 325 R N 1.986 122.477 120.500 -0.016 0.000 2.215 325 R HA 0.324 4.664 4.340 -0.000 0.000 0.337 325 R C -0.113 176.194 176.300 0.012 0.000 1.010 325 R CA -0.716 55.367 56.100 -0.027 0.000 0.871 325 R CB 0.504 30.733 30.300 -0.119 0.000 1.134 325 R HN 0.256 nan 8.270 nan 0.000 0.477 326 R N 2.760 123.267 120.500 0.010 0.000 2.537 326 R HA -0.052 4.288 4.340 -0.000 0.000 0.281 326 R C 0.609 176.890 176.300 -0.031 0.000 0.988 326 R CA 1.896 58.003 56.100 0.012 0.000 1.077 326 R CB 0.183 30.518 30.300 0.059 0.000 0.932 326 R HN 0.996 nan 8.270 nan 0.000 0.409 327 G N 2.917 111.575 108.800 -0.237 0.000 2.168 327 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 327 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 327 G C -0.388 174.333 174.900 -0.299 0.000 0.977 327 G CA 0.471 45.243 45.100 -0.547 0.000 0.659 327 G HN 0.703 nan 8.290 nan 0.000 0.533 328 Y N 0.990 121.151 120.300 -0.231 0.000 2.486 328 Y HA 0.455 5.005 4.550 -0.000 0.000 0.348 328 Y C 1.122 177.020 175.900 -0.003 0.000 1.000 328 Y CA -0.841 57.162 58.100 -0.161 0.000 1.253 328 Y CB -0.341 38.133 38.460 0.023 0.000 1.140 328 Y HN 0.353 nan 8.280 nan 0.000 0.526 329 Y N 3.078 123.194 120.300 -0.306 0.000 2.973 329 Y HA -0.327 4.223 4.550 -0.000 0.000 0.210 329 Y C 1.586 177.476 175.900 -0.017 0.000 1.191 329 Y CA 0.562 58.495 58.100 -0.278 0.000 0.991 329 Y CB -1.089 37.194 38.460 -0.296 0.000 1.231 329 Y HN 0.862 nan 8.280 nan 0.000 0.504 330 G N -0.721 108.041 108.800 -0.064 0.000 2.539 330 G HA2 0.222 4.182 3.960 -0.000 0.000 0.215 330 G HA3 0.222 4.182 3.960 -0.000 0.000 0.215 330 G C 0.176 175.129 174.900 0.088 0.000 1.141 330 G CA 0.617 45.747 45.100 0.050 0.000 0.806 330 G HN 0.196 nan 8.290 nan 0.000 0.533 331 V N 0.654 120.467 119.914 -0.168 0.000 2.378 331 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 331 V C -1.163 174.665 176.094 -0.445 0.000 1.016 331 V CA -1.008 61.173 62.300 -0.197 0.000 0.840 331 V CB 1.037 32.660 31.823 -0.333 0.000 0.994 331 V HN 0.280 nan 8.190 nan 0.000 0.431 332 W N 2.595 123.653 121.300 -0.403 0.000 2.706 332 W HA 0.771 5.431 4.660 -0.000 0.000 0.346 332 W C -0.041 176.148 176.519 -0.549 0.000 1.071 332 W CA -0.449 56.493 57.345 -0.672 0.000 1.206 332 W CB 1.615 30.064 29.460 -1.685 0.000 1.413 332 W HN 0.453 nan 8.180 nan 0.000 0.542 333 Q N 1.622 121.292 119.800 -0.217 0.000 2.345 333 Q HA 0.393 4.733 4.340 -0.000 0.000 0.275 333 Q C -1.361 174.278 176.000 -0.600 0.000 1.063 333 Q CA -0.767 54.826 55.803 -0.349 0.000 0.819 333 Q CB 2.486 31.071 28.738 -0.254 0.000 1.356 333 Q HN 0.545 nan 8.270 nan 0.000 0.418 334 E N 1.517 121.304 120.200 -0.688 0.000 2.256 334 E HA 0.397 4.747 4.350 -0.000 0.000 0.267 334 E C -1.312 174.801 176.600 -0.811 0.000 0.892 334 E CA -0.616 55.394 56.400 -0.651 0.000 0.775 334 E CB 0.905 30.401 29.700 -0.339 0.000 1.207 334 E HN 0.492 nan 8.360 nan 0.000 0.420 335 F N 1.446 121.382 119.950 -0.023 0.000 2.963 335 F HA 0.204 4.731 4.527 -0.000 0.000 0.321 335 F C 1.137 176.866 175.800 -0.118 0.000 1.234 335 F CA -0.486 57.439 58.000 -0.124 0.000 1.296 335 F CB 0.271 39.319 39.000 0.080 0.000 0.981 335 F HN 0.665 nan 8.300 nan 0.000 0.507 336 E N 0.350 120.546 120.200 -0.007 0.000 2.130 336 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 336 E C 1.390 177.914 176.600 -0.127 0.000 0.998 336 E CA 1.474 57.860 56.400 -0.023 0.000 0.806 336 E CB -0.164 29.504 29.700 -0.052 0.000 0.738 336 E HN 0.483 nan 8.360 nan 0.000 0.459 337 K N 0.269 120.494 120.400 -0.292 0.000 2.067 337 K HA -0.039 4.281 4.320 -0.000 0.000 0.203 337 K C 2.301 178.546 176.600 -0.592 0.000 1.048 337 K CA 1.161 57.159 56.287 -0.482 0.000 0.954 337 K CB 0.039 32.040 32.500 -0.832 0.000 0.737 337 K HN -0.009 nan 8.250 nan 0.000 0.444 338 Q N -0.201 119.190 119.800 -0.682 0.000 2.079 338 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 338 Q C 0.053 175.706 176.000 -0.578 0.000 0.974 338 Q CA 1.386 56.742 55.803 -0.745 0.000 0.840 338 Q CB 0.124 28.211 28.738 -1.086 0.000 0.898 338 Q HN 0.373 nan 8.270 nan 0.000 0.430 339 Y N -0.597 119.729 120.300 0.042 0.000 2.511 339 Y HA 0.364 4.914 4.550 -0.000 0.000 0.356 339 Y C -2.282 173.667 175.900 0.082 0.000 1.002 339 Y CA -2.946 55.191 58.100 0.061 0.000 1.127 339 Y CB 0.692 39.178 38.460 0.043 0.000 1.137 339 Y HN -0.038 nan 8.280 nan 0.000 0.652 340 P HA -0.062 nan 4.420 nan 0.000 0.261 340 P C 0.201 177.567 177.300 0.109 0.000 1.173 340 P CA 0.971 64.123 63.100 0.087 0.000 0.760 340 P CB 0.556 32.282 31.700 0.044 0.000 0.783 341 D N 1.053 121.510 120.400 0.095 0.000 3.046 341 D HA -0.241 4.399 4.640 -0.000 0.000 0.210 341 D C 1.019 177.390 176.300 0.117 0.000 1.124 341 D CA 1.650 55.700 54.000 0.083 0.000 0.986 341 D CB -1.391 39.436 40.800 0.046 0.000 1.118 341 D HN 0.515 nan 8.370 nan 0.000 0.416 342 A N 0.340 123.270 122.820 0.183 0.000 2.119 342 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 342 A C 0.992 178.727 177.584 0.251 0.000 1.152 342 A CA 1.094 53.241 52.037 0.184 0.000 0.708 342 A CB 0.109 19.217 19.000 0.181 0.000 0.805 342 A HN 0.255 nan 8.150 nan 0.000 0.460 343 N N -1.366 117.547 118.700 0.354 0.000 2.758 343 N HA -0.121 4.618 4.740 -0.000 0.000 0.248 343 N C -0.659 175.243 175.510 0.653 0.000 1.076 343 N CA 1.038 54.410 53.050 0.537 0.000 0.696 343 N CB -1.831 36.894 38.487 0.396 0.000 0.979 343 N HN 0.249 nan 8.380 nan 0.000 0.550 344 V N 0.662 120.927 119.914 0.585 0.000 2.581 344 V HA 0.591 4.711 4.120 -0.000 0.000 0.303 344 V C 0.620 177.001 176.094 0.480 0.000 1.041 344 V CA -0.656 61.988 62.300 0.574 0.000 0.907 344 V CB 2.413 34.568 31.823 0.553 0.000 0.994 344 V HN 0.152 nan 8.190 nan 0.000 0.442 345 L N 4.125 125.606 121.223 0.429 0.000 2.341 345 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 345 L C -1.278 175.792 176.870 0.332 0.000 1.009 345 L CA -0.901 54.070 54.840 0.218 0.000 0.819 345 L CB 2.176 44.341 42.059 0.177 0.000 1.323 345 L HN 0.441 nan 8.230 nan 0.000 0.425 346 L N 2.562 123.890 121.223 0.175 0.000 2.376 346 L HA 0.634 4.974 4.340 -0.000 0.000 0.275 346 L C -1.188 175.487 176.870 -0.325 0.000 0.987 346 L CA -0.363 54.433 54.840 -0.072 0.000 0.828 346 L CB 1.831 43.950 42.059 0.100 0.000 1.249 346 L HN 0.291 nan 8.230 nan 0.000 0.409 347 V N 4.956 124.515 119.914 -0.593 0.000 2.495 347 V HA 0.706 4.826 4.120 -0.000 0.000 0.298 347 V C -0.372 175.403 176.094 -0.532 0.000 1.031 347 V CA 0.033 61.732 62.300 -1.002 0.000 0.871 347 V CB 2.114 32.887 31.823 -1.749 0.000 0.988 347 V HN 0.941 nan 8.190 nan 0.000 0.432 348 T N 6.447 120.744 114.554 -0.428 0.000 2.823 348 T HA 0.700 5.050 4.350 -0.000 0.000 0.279 348 T C -0.441 174.120 174.700 -0.232 0.000 0.998 348 T CA -0.273 61.652 62.100 -0.290 0.000 0.994 348 T CB 1.483 70.234 68.868 -0.196 0.000 0.960 348 T HN 1.025 nan 8.240 nan 0.000 0.448 349 V N 0.404 120.195 119.914 -0.206 0.000 3.141 349 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 349 V C -0.347 175.711 176.094 -0.060 0.000 1.157 349 V CA -0.876 61.351 62.300 -0.121 0.000 1.041 349 V CB 1.868 33.553 31.823 -0.230 0.000 1.071 349 V HN 1.058 nan 8.190 nan 0.000 0.441 350 T N -2.222 112.355 114.554 0.038 0.000 2.754 350 T HA 0.643 4.993 4.350 -0.000 0.000 0.296 350 T C 0.007 174.707 174.700 -0.001 0.000 1.205 350 T CA 0.513 62.628 62.100 0.024 0.000 1.009 350 T CB 1.450 70.356 68.868 0.065 0.000 1.368 350 T HN 1.700 nan 8.240 nan 0.000 0.509 351 D N 0.448 120.817 120.400 -0.051 0.000 3.740 351 D HA -0.285 4.355 4.640 -0.000 0.000 0.147 351 D C 1.301 177.519 176.300 -0.136 0.000 0.885 351 D CA 2.265 56.209 54.000 -0.095 0.000 1.051 351 D CB -1.086 39.696 40.800 -0.029 0.000 0.480 351 D HN 0.836 nan 8.370 nan 0.000 0.469 352 E N -0.253 119.891 120.200 -0.093 0.000 2.085 352 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 352 E C 1.969 178.514 176.600 -0.093 0.000 0.994 352 E CA 1.236 57.572 56.400 -0.106 0.000 0.801 352 E CB -0.170 29.497 29.700 -0.055 0.000 0.743 352 E HN 0.369 nan 8.360 nan 0.000 0.453 353 E N 0.528 120.690 120.200 -0.062 0.000 2.106 353 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 353 E C 2.236 178.785 176.600 -0.084 0.000 0.984 353 E CA 0.568 56.922 56.400 -0.078 0.000 0.806 353 E CB -0.123 29.498 29.700 -0.131 0.000 0.750 353 E HN 0.057 nan 8.360 nan 0.000 0.458 354 S N 0.665 116.313 115.700 -0.086 0.000 2.356 354 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 354 S C 1.916 176.476 174.600 -0.066 0.000 1.032 354 S CA 1.015 59.183 58.200 -0.053 0.000 1.005 354 S CB -0.083 63.090 63.200 -0.046 0.000 0.867 354 S HN 0.240 nan 8.310 nan 0.000 0.449 355 R N 0.595 120.951 120.500 -0.240 0.000 2.115 355 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 355 R C 2.574 178.837 176.300 -0.062 0.000 1.111 355 R CA 0.877 56.741 56.100 -0.393 0.000 0.976 355 R CB -0.185 29.606 30.300 -0.848 0.000 0.870 355 R HN 0.310 nan 8.270 nan 0.000 0.445 356 R N 1.186 121.662 120.500 -0.040 0.000 2.066 356 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 356 R C 2.104 178.456 176.300 0.087 0.000 1.131 356 R CA 1.307 57.430 56.100 0.038 0.000 0.955 356 R CB -0.179 30.138 30.300 0.028 0.000 0.851 356 R HN 0.141 nan 8.270 nan 0.000 0.432 357 I N 1.068 121.681 120.570 0.073 0.000 2.286 357 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 357 I C 1.968 178.164 176.117 0.132 0.000 1.115 357 I CA 1.386 62.748 61.300 0.102 0.000 1.392 357 I CB -0.243 37.802 38.000 0.075 0.000 1.065 357 I HN 0.315 nan 8.210 nan 0.000 0.418 358 E N 0.415 120.717 120.200 0.170 0.000 2.265 358 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 358 E C 1.667 178.380 176.600 0.190 0.000 0.996 358 E CA 0.767 57.292 56.400 0.209 0.000 0.832 358 E CB -0.045 29.867 29.700 0.352 0.000 0.756 358 E HN 0.609 nan 8.360 nan 0.000 0.491 359 Q N 0.357 120.277 119.800 0.200 0.000 2.365 359 Q HA -0.001 4.339 4.340 -0.000 0.000 0.203 359 Q C 0.440 176.510 176.000 0.116 0.000 0.929 359 Q CA 0.098 55.999 55.803 0.164 0.000 0.948 359 Q CB 0.310 29.162 28.738 0.189 0.000 1.043 359 Q HN 0.299 nan 8.270 nan 0.000 0.505 360 Q N -0.988 118.877 119.800 0.109 0.000 2.587 360 Q HA 0.526 4.866 4.340 -0.000 0.000 0.293 360 Q C -0.553 175.498 176.000 0.085 0.000 1.083 360 Q CA -0.937 54.922 55.803 0.093 0.000 0.792 360 Q CB 1.194 29.993 28.738 0.101 0.000 1.484 360 Q HN 0.006 nan 8.270 nan 0.000 0.446 361 S N -0.050 115.695 115.700 0.074 0.000 2.600 361 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 361 S C 0.026 174.669 174.600 0.071 0.000 1.325 361 S CA 0.011 58.250 58.200 0.066 0.000 1.002 361 S CB 0.594 63.828 63.200 0.055 0.000 0.921 361 S HN 0.652 nan 8.310 nan 0.000 0.554 362 D N 0.658 121.096 120.400 0.064 0.000 2.144 362 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 362 D C 1.796 178.133 176.300 0.062 0.000 0.984 362 D CA 1.524 55.563 54.000 0.066 0.000 0.834 362 D CB -0.353 40.484 40.800 0.063 0.000 0.955 362 D HN 0.885 nan 8.370 nan 0.000 0.465 363 E N 0.640 120.874 120.200 0.056 0.000 2.077 363 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 363 E C 1.805 178.439 176.600 0.058 0.000 0.989 363 E CA 1.025 57.456 56.400 0.052 0.000 0.800 363 E CB 0.057 29.784 29.700 0.046 0.000 0.746 363 E HN 0.313 nan 8.360 nan 0.000 0.452 364 Q N -0.288 119.552 119.800 0.066 0.000 2.119 364 Q HA -0.106 4.234 4.340 -0.000 0.000 0.201 364 Q C 2.229 178.284 176.000 0.092 0.000 0.972 364 Q CA 1.980 57.830 55.803 0.079 0.000 0.847 364 Q CB 0.005 28.794 28.738 0.085 0.000 0.903 364 Q HN 0.277 nan 8.270 nan 0.000 0.433 365 T N 0.982 115.594 114.554 0.096 0.000 2.821 365 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 365 T C 1.684 176.404 174.700 0.034 0.000 1.046 365 T CA 1.391 63.556 62.100 0.107 0.000 1.139 365 T CB -0.113 68.826 68.868 0.118 0.000 0.871 365 T HN 0.227 nan 8.240 nan 0.000 0.454 366 K N 1.205 121.627 120.400 0.038 0.000 2.063 366 K HA -0.033 4.287 4.320 -0.000 0.000 0.208 366 K C 2.408 179.019 176.600 0.017 0.000 1.048 366 K CA 1.269 57.568 56.287 0.021 0.000 0.928 366 K CB -0.326 32.196 32.500 0.037 0.000 0.713 366 K HN 0.269 nan 8.250 nan 0.000 0.442 367 A N 1.129 123.970 122.820 0.036 0.000 1.898 367 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 367 A C 1.828 179.434 177.584 0.035 0.000 1.181 367 A CA 1.691 53.754 52.037 0.042 0.000 0.620 367 A CB -0.465 18.569 19.000 0.056 0.000 0.819 367 A HN 0.495 nan 8.150 nan 0.000 0.442 368 E N -0.332 119.893 120.200 0.042 0.000 2.077 368 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 368 E C 1.836 178.357 176.600 -0.132 0.000 0.989 368 E CA 1.218 57.655 56.400 0.062 0.000 0.800 368 E CB -0.289 29.530 29.700 0.199 0.000 0.746 368 E HN 0.698 nan 8.360 nan 0.000 0.452 369 I N 0.653 121.040 120.570 -0.306 0.000 2.315 369 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 369 I C 2.272 178.339 176.117 -0.083 0.000 1.117 369 I CA 0.665 61.736 61.300 -0.381 0.000 1.404 369 I CB -0.096 37.714 38.000 -0.316 0.000 1.071 369 I HN 0.166 nan 8.210 nan 0.000 0.419 370 M N -0.186 119.413 119.600 -0.002 0.000 2.159 370 M HA -0.225 4.255 4.480 -0.000 0.000 0.263 370 M C 2.226 178.525 176.300 -0.002 0.000 1.063 370 M CA 1.688 57.014 55.300 0.043 0.000 1.110 370 M CB -1.218 31.419 32.600 0.062 0.000 1.374 370 M HN 0.315 nan 8.290 nan 0.000 0.411 371 Q N -0.656 119.146 119.800 0.004 0.000 2.124 371 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 371 Q C 2.236 178.230 176.000 -0.009 0.000 0.977 371 Q CA 1.224 57.039 55.803 0.020 0.000 0.850 371 Q CB -0.036 28.748 28.738 0.076 0.000 0.901 371 Q HN 0.328 nan 8.270 nan 0.000 0.429 372 V N 0.864 120.743 119.914 -0.059 0.000 2.323 372 V HA -0.238 3.881 4.120 -0.000 0.000 0.244 372 V C 2.155 178.063 176.094 -0.310 0.000 1.041 372 V CA 1.361 63.532 62.300 -0.215 0.000 1.025 372 V CB -0.392 31.256 31.823 -0.292 0.000 0.656 372 V HN 0.342 nan 8.190 nan 0.000 0.451 373 L N -0.499 120.607 121.223 -0.195 0.000 2.042 373 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 373 L C 2.748 179.567 176.870 -0.086 0.000 1.076 373 L CA 1.733 56.488 54.840 -0.142 0.000 0.749 373 L CB -0.554 41.494 42.059 -0.018 0.000 0.893 373 L HN 0.242 nan 8.230 nan 0.000 0.432 374 R N -0.075 120.369 120.500 -0.094 0.000 2.120 374 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 374 R C 2.230 178.499 176.300 -0.052 0.000 1.123 374 R CA 1.088 57.146 56.100 -0.071 0.000 0.975 374 R CB -0.130 30.137 30.300 -0.055 0.000 0.866 374 R HN 0.359 nan 8.270 nan 0.000 0.446 375 K N -0.029 120.333 120.400 -0.064 0.000 2.155 375 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 375 K C 1.966 178.526 176.600 -0.067 0.000 1.052 375 K CA 1.059 57.335 56.287 -0.019 0.000 0.948 375 K CB 0.065 32.603 32.500 0.064 0.000 0.728 375 K HN 0.146 nan 8.250 nan 0.000 0.448 376 M N -0.494 118.968 119.600 -0.231 0.000 2.254 376 M HA -0.026 4.454 4.480 -0.000 0.000 0.265 376 M C 0.145 176.039 176.300 -0.676 0.000 1.066 376 M CA 1.354 56.367 55.300 -0.478 0.000 1.123 376 M CB 0.328 32.347 32.600 -0.968 0.000 1.388 376 M HN -0.039 nan 8.290 nan 0.000 0.425 377 F N -0.065 119.854 119.950 -0.051 0.000 2.523 377 F HA 0.283 4.809 4.527 -0.000 0.000 0.322 377 F C -1.670 174.100 175.800 -0.050 0.000 1.361 377 F CA -1.813 56.174 58.000 -0.021 0.000 1.151 377 F CB 0.255 39.232 39.000 -0.038 0.000 1.391 377 F HN -0.065 nan 8.300 nan 0.000 0.566 378 P HA -0.120 nan 4.420 nan 0.000 0.220 378 P C 1.659 178.982 177.300 0.038 0.000 1.148 378 P CA 1.243 64.362 63.100 0.031 0.000 0.803 378 P CB 0.266 31.973 31.700 0.012 0.000 0.782 379 G N -0.443 108.398 108.800 0.068 0.000 2.712 379 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.212 379 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.212 379 G C 0.705 175.626 174.900 0.036 0.000 1.142 379 G CA 0.162 45.290 45.100 0.046 0.000 0.789 379 G HN 0.231 nan 8.290 nan 0.000 0.535 380 K N 0.593 121.023 120.400 0.049 0.000 2.132 380 K HA 0.331 4.651 4.320 -0.000 0.000 0.241 380 K C -1.318 175.245 176.600 -0.061 0.000 1.000 380 K CA -0.962 55.322 56.287 -0.006 0.000 0.911 380 K CB 1.136 33.633 32.500 -0.006 0.000 1.093 380 K HN -0.128 nan 8.250 nan 0.000 0.460 381 D N 1.369 121.722 120.400 -0.078 0.000 2.396 381 D HA 0.169 4.809 4.640 -0.000 0.000 0.225 381 D C -1.029 175.166 176.300 -0.175 0.000 1.121 381 D CA -0.512 53.433 54.000 -0.091 0.000 0.853 381 D CB 0.730 41.498 40.800 -0.054 0.000 1.043 381 D HN 0.033 nan 8.370 nan 0.000 0.500 382 V N 7.216 126.971 119.914 -0.265 0.000 2.385 382 V HA 0.281 4.401 4.120 -0.000 0.000 0.269 382 V C -1.683 174.253 176.094 -0.263 0.000 1.043 382 V CA -1.240 60.744 62.300 -0.526 0.000 0.906 382 V CB 1.196 32.583 31.823 -0.727 0.000 0.995 382 V HN 0.505 nan 8.190 nan 0.000 0.467 383 P HA 0.163 nan 4.420 nan 0.000 0.274 383 P C -0.589 176.829 177.300 0.197 0.000 1.231 383 P CA -0.402 62.741 63.100 0.072 0.000 0.790 383 P CB 0.896 32.709 31.700 0.189 0.000 0.951 384 D N 0.762 121.258 120.400 0.160 0.000 2.399 384 D HA 0.238 4.878 4.640 -0.000 0.000 0.241 384 D C 0.033 176.473 176.300 0.234 0.000 1.133 384 D CA 0.048 54.160 54.000 0.185 0.000 0.890 384 D CB 0.603 41.461 40.800 0.096 0.000 1.201 384 D HN 0.391 nan 8.370 nan 0.000 0.432 385 A N 2.755 125.660 122.820 0.142 0.000 2.462 385 A HA 0.183 4.503 4.320 -0.000 0.000 0.243 385 A C 1.336 178.855 177.584 -0.108 0.000 1.076 385 A CA 0.026 51.903 52.037 -0.267 0.000 0.773 385 A CB 0.367 19.041 19.000 -0.544 0.000 1.010 385 A HN 0.658 nan 8.150 nan 0.000 0.493 386 T N 0.359 114.835 114.554 -0.131 0.000 3.014 386 T HA 0.068 4.418 4.350 -0.000 0.000 0.263 386 T C 0.105 174.765 174.700 -0.066 0.000 1.078 386 T CA 1.524 63.587 62.100 -0.061 0.000 1.135 386 T CB -0.157 68.685 68.868 -0.044 0.000 0.895 386 T HN 0.788 nan 8.240 nan 0.000 0.480 387 D N -0.689 119.664 120.400 -0.079 0.000 2.661 387 D HA 0.532 5.172 4.640 -0.000 0.000 0.228 387 D C -1.631 174.809 176.300 0.233 0.000 1.210 387 D CA -0.572 53.438 54.000 0.017 0.000 0.826 387 D CB 1.891 42.594 40.800 -0.162 0.000 1.542 387 D HN 0.103 nan 8.370 nan 0.000 0.447 388 I N 1.897 122.660 120.570 0.321 0.000 2.722 388 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 388 I C -2.095 174.152 176.117 0.217 0.000 1.161 388 I CA -0.983 60.472 61.300 0.258 0.000 1.032 388 I CB 1.897 39.960 38.000 0.105 0.000 1.244 388 I HN 0.306 nan 8.210 nan 0.000 0.421 389 L N 8.378 129.586 121.223 -0.024 0.000 2.404 389 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 389 L C -1.646 175.234 176.870 0.016 0.000 0.980 389 L CA -0.418 54.402 54.840 -0.033 0.000 0.836 389 L CB 1.683 43.567 42.059 -0.292 0.000 1.238 389 L HN 0.314 nan 8.230 nan 0.000 0.408 390 V N 7.072 127.015 119.914 0.048 0.000 2.275 390 V HA 0.435 4.555 4.120 -0.000 0.000 0.272 390 V C -2.018 174.111 176.094 0.059 0.000 1.028 390 V CA -1.279 61.058 62.300 0.062 0.000 0.810 390 V CB 0.866 32.730 31.823 0.068 0.000 1.043 390 V HN 0.718 nan 8.190 nan 0.000 0.453 391 P HA 0.280 nan 4.420 nan 0.000 0.267 391 P C -0.105 177.194 177.300 -0.001 0.000 1.205 391 P CA -0.091 63.004 63.100 -0.008 0.000 0.765 391 P CB 0.428 32.223 31.700 0.159 0.000 0.828 392 R N 2.495 122.923 120.500 -0.120 0.000 3.463 392 R HA 0.158 4.498 4.340 -0.000 0.000 0.303 392 R C 0.302 176.627 176.300 0.040 0.000 1.370 392 R CA -0.129 55.983 56.100 0.021 0.000 1.524 392 R CB -0.079 30.232 30.300 0.018 0.000 1.389 392 R HN 0.628 nan 8.270 nan 0.000 0.640 393 W N -0.363 121.033 121.300 0.160 0.000 2.363 393 W HA -0.185 4.475 4.660 -0.000 0.000 0.296 393 W C 1.849 178.507 176.519 0.232 0.000 1.212 393 W CA 0.404 57.849 57.345 0.166 0.000 1.260 393 W CB -0.095 29.450 29.460 0.141 0.000 1.131 393 W HN 0.532 nan 8.180 nan 0.000 0.530 394 W N 0.828 122.290 121.300 0.271 0.000 2.388 394 W HA -0.124 4.536 4.660 -0.000 0.000 0.294 394 W C 2.117 178.709 176.519 0.121 0.000 1.212 394 W CA 1.913 59.361 57.345 0.172 0.000 1.271 394 W CB -0.677 28.852 29.460 0.115 0.000 1.126 394 W HN -0.351 nan 8.180 nan 0.000 0.535 395 S N -0.147 115.522 115.700 -0.052 0.000 2.481 395 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 395 S C 0.282 174.758 174.600 -0.207 0.000 0.996 395 S CA 0.719 58.733 58.200 -0.310 0.000 0.942 395 S CB -0.504 62.606 63.200 -0.150 0.000 0.768 395 S HN 0.178 nan 8.310 nan 0.000 0.520 396 D N 1.950 122.317 120.400 -0.056 0.000 2.339 396 D HA 0.038 4.678 4.640 -0.000 0.000 0.256 396 D C 1.254 177.490 176.300 -0.108 0.000 1.214 396 D CA -0.385 53.585 54.000 -0.051 0.000 0.877 396 D CB 0.706 41.593 40.800 0.144 0.000 1.111 396 D HN 0.308 nan 8.370 nan 0.000 0.478 397 R N 3.170 123.456 120.500 -0.356 0.000 2.241 397 R HA -0.104 4.236 4.340 -0.000 0.000 0.224 397 R C 1.040 177.123 176.300 -0.363 0.000 1.101 397 R CA 1.124 56.984 56.100 -0.400 0.000 0.995 397 R CB -0.424 29.587 30.300 -0.483 0.000 0.870 397 R HN 0.368 nan 8.270 nan 0.000 0.463 398 F N -1.028 118.863 119.950 -0.099 0.000 2.765 398 F HA 0.228 4.755 4.527 -0.000 0.000 0.302 398 F C 0.612 175.946 175.800 -0.777 0.000 1.111 398 F CA -0.188 57.575 58.000 -0.394 0.000 1.359 398 F CB 0.334 39.034 39.000 -0.500 0.000 1.097 398 F HN -0.061 nan 8.300 nan 0.000 0.577 399 Y N -1.806 118.637 120.300 0.238 0.000 2.844 399 Y HA 0.158 4.708 4.550 -0.000 0.000 0.256 399 Y C 0.838 176.851 175.900 0.190 0.000 1.134 399 Y CA -0.734 57.526 58.100 0.266 0.000 1.209 399 Y CB 0.194 38.935 38.460 0.468 0.000 1.418 399 Y HN -0.382 nan 8.280 nan 0.000 0.459 400 K N 1.189 121.771 120.400 0.304 0.000 3.069 400 K HA -0.123 4.197 4.320 -0.000 0.000 0.267 400 K C 0.135 176.941 176.600 0.343 0.000 1.082 400 K CA 1.128 57.544 56.287 0.215 0.000 0.782 400 K CB -1.753 30.816 32.500 0.114 0.000 1.230 400 K HN 0.827 nan 8.250 nan 0.000 0.488 401 G N -2.352 106.685 108.800 0.396 0.000 2.362 401 G HA2 0.142 4.102 3.960 -0.000 0.000 0.288 401 G HA3 0.142 4.102 3.960 -0.000 0.000 0.288 401 G C 0.377 175.367 174.900 0.150 0.000 1.305 401 G CA 0.495 45.759 45.100 0.273 0.000 0.910 401 G HN 0.227 nan 8.290 nan 0.000 0.518 402 T N -2.689 111.800 114.554 -0.108 0.000 3.019 402 T HA 0.629 4.979 4.350 -0.000 0.000 0.247 402 T C 0.379 175.003 174.700 -0.126 0.000 0.992 402 T CA 1.499 63.423 62.100 -0.293 0.000 1.036 402 T CB 0.162 68.761 68.868 -0.450 0.000 1.063 402 T HN 1.900 nan 8.240 nan 0.000 0.476 403 F N 0.771 120.696 119.950 -0.040 0.000 2.725 403 F HA 0.718 5.245 4.527 -0.000 0.000 0.309 403 F C -0.477 175.347 175.800 0.039 0.000 1.132 403 F CA -1.598 56.386 58.000 -0.027 0.000 0.957 403 F CB 0.580 39.503 39.000 -0.127 0.000 1.286 403 F HN 0.117 nan 8.300 nan 0.000 0.440 404 S N 1.268 117.181 115.700 0.356 0.000 2.600 404 S HA 0.638 5.108 4.470 -0.000 0.000 0.265 404 S C -0.728 174.062 174.600 0.317 0.000 1.325 404 S CA -0.246 58.152 58.200 0.330 0.000 1.002 404 S CB 1.412 64.938 63.200 0.542 0.000 0.921 404 S HN 0.942 nan 8.310 nan 0.000 0.554 405 N N -0.206 118.538 118.700 0.074 0.000 2.264 405 N HA 0.287 5.026 4.740 -0.000 0.000 0.288 405 N C -2.098 173.124 175.510 -0.480 0.000 1.094 405 N CA -0.603 52.439 53.050 -0.014 0.000 0.817 405 N CB 1.185 39.682 38.487 0.016 0.000 1.604 405 N HN 0.794 nan 8.380 nan 0.000 0.473 406 W N 5.991 126.953 121.300 -0.562 0.000 2.332 406 W HA 0.475 5.135 4.660 -0.000 0.000 0.306 406 W C -2.592 173.640 176.519 -0.477 0.000 1.149 406 W CA -1.922 54.980 57.345 -0.738 0.000 1.271 406 W CB 0.624 29.921 29.460 -0.270 0.000 1.243 406 W HN 0.421 nan 8.180 nan 0.000 0.459 407 P HA 0.085 nan 4.420 nan 0.000 0.284 407 P C -0.542 176.827 177.300 0.116 0.000 1.258 407 P CA -0.407 62.674 63.100 -0.032 0.000 0.824 407 P CB 2.233 33.866 31.700 -0.111 0.000 1.038 408 V N 1.879 121.810 119.914 0.028 0.000 2.673 408 V HA 0.363 4.483 4.120 -0.000 0.000 0.303 408 V C 1.307 177.442 176.094 0.068 0.000 1.046 408 V CA 2.094 64.414 62.300 0.034 0.000 1.126 408 V CB -0.445 31.366 31.823 -0.019 0.000 0.934 408 V HN 1.031 nan 8.190 nan 0.000 0.487 409 G N 4.371 113.232 108.800 0.103 0.000 2.339 409 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.209 409 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.209 409 G C 0.014 175.016 174.900 0.170 0.000 1.015 409 G CA -0.045 45.119 45.100 0.107 0.000 0.635 409 G HN 1.244 nan 8.290 nan 0.000 0.499 410 V N 3.770 123.838 119.914 0.256 0.000 2.432 410 V HA 0.536 4.656 4.120 -0.000 0.000 0.275 410 V C 0.485 176.882 176.094 0.505 0.000 1.043 410 V CA -0.227 62.261 62.300 0.313 0.000 0.925 410 V CB 1.200 33.161 31.823 0.230 0.000 0.985 410 V HN 0.727 nan 8.190 nan 0.000 0.466 411 N N 4.946 123.878 118.700 0.386 0.000 2.491 411 N HA 0.271 5.011 4.740 -0.000 0.000 0.279 411 N C 0.872 176.702 175.510 0.533 0.000 1.236 411 N CA -0.973 52.335 53.050 0.429 0.000 0.982 411 N CB 0.537 39.189 38.487 0.275 0.000 1.194 411 N HN 0.364 nan 8.380 nan 0.000 0.582 412 R N -0.827 119.971 120.500 0.497 0.000 2.120 412 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 412 R C 1.822 178.323 176.300 0.336 0.000 1.123 412 R CA 1.297 57.702 56.100 0.509 0.000 0.975 412 R CB -1.273 29.238 30.300 0.351 0.000 0.866 412 R HN 0.719 nan 8.270 nan 0.000 0.446 413 Y N 0.734 121.132 120.300 0.163 0.000 2.200 413 Y HA -0.069 4.480 4.550 -0.000 0.000 0.290 413 Y C 2.103 178.031 175.900 0.047 0.000 1.137 413 Y CA 2.123 60.268 58.100 0.075 0.000 1.163 413 Y CB -0.072 38.416 38.460 0.046 0.000 0.988 413 Y HN 0.283 nan 8.280 nan 0.000 0.518 414 E N -1.194 119.127 120.200 0.201 0.000 2.152 414 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 414 E C 1.925 178.472 176.600 -0.089 0.000 0.983 414 E CA 0.958 57.392 56.400 0.057 0.000 0.818 414 E CB -0.405 29.387 29.700 0.153 0.000 0.758 414 E HN 0.637 nan 8.360 nan 0.000 0.467 415 Y N 2.088 122.253 120.300 -0.226 0.000 2.181 415 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 415 Y C 1.672 177.320 175.900 -0.420 0.000 1.146 415 Y CA 1.966 59.749 58.100 -0.530 0.000 1.164 415 Y CB -0.197 37.764 38.460 -0.832 0.000 0.982 415 Y HN 0.031 nan 8.280 nan 0.000 0.515 416 D N 0.031 120.231 120.400 -0.333 0.000 2.218 416 D HA -0.188 4.452 4.640 -0.000 0.000 0.204 416 D C 1.934 177.976 176.300 -0.430 0.000 0.976 416 D CA 1.319 55.071 54.000 -0.413 0.000 0.853 416 D CB -0.311 40.338 40.800 -0.251 0.000 0.939 416 D HN 0.575 nan 8.370 nan 0.000 0.481 417 Q N -0.181 119.377 119.800 -0.403 0.000 2.364 417 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 417 Q C 2.216 178.106 176.000 -0.184 0.000 0.977 417 Q CA 0.300 55.972 55.803 -0.218 0.000 0.885 417 Q CB 0.074 28.768 28.738 -0.072 0.000 0.941 417 Q HN 0.358 nan 8.270 nan 0.000 0.464 418 L N -0.142 120.834 121.223 -0.410 0.000 2.141 418 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 418 L C 2.505 179.110 176.870 -0.442 0.000 1.094 418 L CA 1.002 55.548 54.840 -0.491 0.000 0.763 418 L CB -0.189 41.471 42.059 -0.666 0.000 0.908 418 L HN 0.162 nan 8.230 nan 0.000 0.437 419 R N 0.433 120.688 120.500 -0.410 0.000 2.200 419 R HA 0.075 4.415 4.340 -0.000 0.000 0.208 419 R C 0.920 177.165 176.300 -0.092 0.000 1.033 419 R CA 0.427 56.373 56.100 -0.258 0.000 1.000 419 R CB 0.100 30.221 30.300 -0.297 0.000 0.906 419 R HN 0.220 nan 8.270 nan 0.000 0.462 420 A N 3.004 125.773 122.820 -0.085 0.000 2.520 420 A HA 0.213 4.533 4.320 -0.000 0.000 0.245 420 A C -2.165 175.492 177.584 0.120 0.000 1.072 420 A CA -1.153 50.895 52.037 0.019 0.000 0.761 420 A CB 0.016 19.047 19.000 0.051 0.000 1.004 420 A HN 0.217 nan 8.150 nan 0.000 0.499 421 P HA 0.292 nan 4.420 nan 0.000 0.274 421 P C -0.761 176.518 177.300 -0.035 0.000 1.246 421 P CA -0.247 62.726 63.100 -0.213 0.000 0.795 421 P CB 0.873 32.041 31.700 -0.886 0.000 1.006 422 V N 1.309 121.151 119.914 -0.120 0.000 2.325 422 V HA 0.470 4.590 4.120 -0.000 0.000 0.280 422 V C 1.098 177.103 176.094 -0.148 0.000 1.016 422 V CA 0.640 62.900 62.300 -0.067 0.000 0.818 422 V CB 0.100 31.812 31.823 -0.186 0.000 1.019 422 V HN 1.086 nan 8.190 nan 0.000 0.434 423 G N 5.926 114.711 108.800 -0.026 0.000 2.596 423 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.304 423 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.304 423 G C 0.760 175.654 174.900 -0.011 0.000 1.189 423 G CA 0.829 45.949 45.100 0.033 0.000 0.986 423 G HN 0.621 nan 8.290 nan 0.000 0.548 424 R N -0.283 120.246 120.500 0.048 0.000 2.359 424 R HA 0.385 4.725 4.340 -0.000 0.000 0.231 424 R C 0.085 176.478 176.300 0.155 0.000 0.913 424 R CA 0.125 56.343 56.100 0.197 0.000 1.075 424 R CB 0.496 30.825 30.300 0.047 0.000 1.087 424 R HN 0.239 nan 8.270 nan 0.000 0.515 425 V N 1.795 121.599 119.914 -0.183 0.000 2.364 425 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 425 V C -0.547 175.250 176.094 -0.493 0.000 1.036 425 V CA -0.585 61.535 62.300 -0.300 0.000 0.880 425 V CB 0.408 31.931 31.823 -0.500 0.000 0.991 425 V HN 0.051 nan 8.190 nan 0.000 0.460 426 Y N 4.100 124.164 120.300 -0.394 0.000 2.453 426 Y HA 0.722 5.272 4.550 -0.000 0.000 0.326 426 Y C -0.196 175.292 175.900 -0.686 0.000 1.186 426 Y CA -0.854 57.037 58.100 -0.348 0.000 1.200 426 Y CB 1.603 39.960 38.460 -0.172 0.000 1.247 426 Y HN 0.482 nan 8.280 nan 0.000 0.482 427 F N -0.245 119.730 119.950 0.042 0.000 2.563 427 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 427 F C 0.226 175.993 175.800 -0.055 0.000 1.076 427 F CA -0.608 57.381 58.000 -0.018 0.000 0.921 427 F CB 2.452 41.401 39.000 -0.085 0.000 1.209 427 F HN 0.355 nan 8.300 nan 0.000 0.462 428 T N 0.173 114.777 114.554 0.085 0.000 2.754 428 T HA 0.804 5.154 4.350 -0.000 0.000 0.296 428 T C -0.784 173.840 174.700 -0.126 0.000 1.205 428 T CA 0.009 62.082 62.100 -0.045 0.000 1.009 428 T CB 1.587 70.431 68.868 -0.040 0.000 1.368 428 T HN 1.446 nan 8.240 nan 0.000 0.509 429 G N 1.116 109.821 108.800 -0.159 0.000 2.406 429 G HA2 0.120 4.080 3.960 -0.000 0.000 0.680 429 G HA3 0.120 4.080 3.960 -0.000 0.000 0.680 429 G C 0.197 174.967 174.900 -0.216 0.000 1.338 429 G CA 0.739 45.758 45.100 -0.136 0.000 0.941 429 G HN 1.027 nan 8.290 nan 0.000 0.633 430 E N -0.450 119.763 120.200 0.022 0.000 2.171 430 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 430 E C 1.687 178.340 176.600 0.089 0.000 0.997 430 E CA 2.593 59.048 56.400 0.092 0.000 0.810 430 E CB -0.693 29.097 29.700 0.149 0.000 0.738 430 E HN 1.087 nan 8.360 nan 0.000 0.467 431 H N -0.696 118.427 119.070 0.089 0.000 2.563 431 H HA 0.183 4.739 4.556 -0.000 0.000 0.272 431 H C 1.120 176.365 175.328 -0.138 0.000 1.005 431 H CA 1.100 57.176 56.048 0.047 0.000 1.171 431 H CB -0.198 29.562 29.762 -0.004 0.000 1.351 431 H HN 0.339 nan 8.280 nan 0.000 0.602 432 T N -3.072 111.195 114.554 -0.477 0.000 3.044 432 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 432 T C 0.831 175.406 174.700 -0.208 0.000 1.019 432 T CA -0.149 61.682 62.100 -0.449 0.000 0.921 432 T CB -0.094 68.540 68.868 -0.390 0.000 1.053 432 T HN 0.256 nan 8.240 nan 0.000 0.533 433 S N 1.421 117.114 115.700 -0.011 0.000 2.516 433 S HA 0.100 4.569 4.470 -0.000 0.000 0.282 433 S C 1.313 175.994 174.600 0.136 0.000 1.286 433 S CA -0.248 58.015 58.200 0.105 0.000 1.066 433 S CB 0.982 64.318 63.200 0.227 0.000 0.884 433 S HN 0.569 nan 8.310 nan 0.000 0.491 434 E N 3.215 123.421 120.200 0.010 0.000 2.085 434 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 434 E C 0.806 177.130 176.600 -0.459 0.000 0.994 434 E CA 1.675 57.980 56.400 -0.159 0.000 0.801 434 E CB 0.034 29.581 29.700 -0.256 0.000 0.743 434 E HN 0.878 nan 8.360 nan 0.000 0.453 435 H N -2.614 116.346 119.070 -0.183 0.000 3.398 435 H HA 0.127 4.683 4.556 -0.000 0.000 0.260 435 H C -0.441 174.584 175.328 -0.505 0.000 1.189 435 H CA 0.015 55.817 56.048 -0.410 0.000 1.145 435 H CB 0.495 29.767 29.762 -0.817 0.000 1.599 435 H HN 0.207 nan 8.280 nan 0.000 0.615 436 Y N 1.417 121.903 120.300 0.310 0.000 2.672 436 Y HA 0.104 4.654 4.550 -0.000 0.000 0.272 436 Y C 0.532 176.629 175.900 0.329 0.000 1.055 436 Y CA -1.112 57.182 58.100 0.324 0.000 1.151 436 Y CB -0.124 38.548 38.460 0.353 0.000 1.190 436 Y HN 0.135 nan 8.280 nan 0.000 0.574 437 N N 0.027 118.956 118.700 0.381 0.000 2.395 437 N HA 0.309 5.048 4.740 -0.000 0.000 0.246 437 N C 1.280 176.947 175.510 0.263 0.000 1.246 437 N CA 1.028 54.283 53.050 0.340 0.000 0.879 437 N CB 0.752 39.465 38.487 0.378 0.000 1.098 437 N HN 0.444 nan 8.380 nan 0.000 0.444 438 G N -0.825 108.039 108.800 0.107 0.000 2.175 438 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.244 438 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.244 438 G C -0.668 173.794 174.900 -0.730 0.000 0.982 438 G CA 0.350 45.289 45.100 -0.268 0.000 0.641 438 G HN 0.649 nan 8.290 nan 0.000 0.527 439 Y N -1.810 118.376 120.300 -0.191 0.000 2.602 439 Y HA 0.573 5.123 4.550 -0.000 0.000 0.342 439 Y C 1.400 177.128 175.900 -0.288 0.000 1.029 439 Y CA -0.480 57.405 58.100 -0.359 0.000 1.080 439 Y CB 1.642 39.633 38.460 -0.783 0.000 1.284 439 Y HN -0.090 nan 8.280 nan 0.000 0.485 440 V N 1.177 121.066 119.914 -0.042 0.000 2.358 440 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 440 V C 2.262 178.390 176.094 0.058 0.000 1.047 440 V CA 2.438 64.732 62.300 -0.011 0.000 1.035 440 V CB -0.740 31.070 31.823 -0.021 0.000 0.658 440 V HN 0.922 nan 8.190 nan 0.000 0.452 441 H N -0.164 118.981 119.070 0.124 0.000 2.423 441 H HA -0.017 4.538 4.556 -0.000 0.000 0.297 441 H C 2.348 177.801 175.328 0.209 0.000 1.075 441 H CA 1.520 57.616 56.048 0.079 0.000 1.342 441 H CB -0.751 28.918 29.762 -0.155 0.000 1.395 441 H HN 0.405 nan 8.280 nan 0.000 0.530 442 G N 1.046 109.858 108.800 0.019 0.000 2.402 442 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.216 442 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.216 442 G C 2.045 177.057 174.900 0.187 0.000 1.162 442 G CA 1.370 46.617 45.100 0.245 0.000 0.777 442 G HN 0.615 nan 8.290 nan 0.000 0.539 443 A N 0.120 123.017 122.820 0.129 0.000 1.902 443 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 443 A C 2.190 179.855 177.584 0.135 0.000 1.181 443 A CA 1.773 53.875 52.037 0.108 0.000 0.623 443 A CB -0.757 18.299 19.000 0.093 0.000 0.818 443 A HN 0.490 nan 8.150 nan 0.000 0.443 444 Y N 0.607 120.944 120.300 0.062 0.000 2.070 444 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 444 Y C 1.961 177.906 175.900 0.075 0.000 1.148 444 Y CA 2.120 60.259 58.100 0.065 0.000 1.125 444 Y CB -0.397 38.106 38.460 0.072 0.000 0.975 444 Y HN 0.202 nan 8.280 nan 0.000 0.492 445 L N 0.067 121.365 121.223 0.124 0.000 2.191 445 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 445 L C 2.727 179.592 176.870 -0.009 0.000 1.103 445 L CA 1.400 56.260 54.840 0.034 0.000 0.769 445 L CB -0.843 41.387 42.059 0.285 0.000 0.908 445 L HN 0.411 nan 8.230 nan 0.000 0.438 446 S N -0.106 115.612 115.700 0.029 0.000 2.383 446 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 446 S C 2.094 176.652 174.600 -0.071 0.000 1.026 446 S CA 0.926 59.118 58.200 -0.014 0.000 0.981 446 S CB -0.823 62.363 63.200 -0.024 0.000 0.818 446 S HN 0.407 nan 8.310 nan 0.000 0.472 447 G N 1.789 110.528 108.800 -0.101 0.000 2.418 447 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.217 447 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.217 447 G C 1.431 176.233 174.900 -0.163 0.000 1.158 447 G CA 0.914 45.939 45.100 -0.125 0.000 0.771 447 G HN 0.563 nan 8.290 nan 0.000 0.545 448 I N 0.948 121.387 120.570 -0.220 0.000 2.202 448 I HA -0.118 4.052 4.170 -0.000 0.000 0.242 448 I C 2.269 178.312 176.117 -0.124 0.000 1.091 448 I CA 1.182 62.362 61.300 -0.200 0.000 1.368 448 I CB -0.150 37.704 38.000 -0.243 0.000 1.058 448 I HN 0.034 nan 8.210 nan 0.000 0.410 449 D N 0.431 120.780 120.400 -0.086 0.000 2.117 449 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 449 D C 2.404 178.668 176.300 -0.060 0.000 0.987 449 D CA 1.268 55.237 54.000 -0.052 0.000 0.829 449 D CB -0.200 40.587 40.800 -0.021 0.000 0.961 449 D HN 0.160 nan 8.370 nan 0.000 0.460 450 S N 0.441 116.101 115.700 -0.066 0.000 2.368 450 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 450 S C 2.106 176.645 174.600 -0.102 0.000 1.029 450 S CA 1.048 59.219 58.200 -0.048 0.000 0.988 450 S CB -0.210 62.968 63.200 -0.036 0.000 0.838 450 S HN 0.363 nan 8.310 nan 0.000 0.462 451 A N 1.684 124.420 122.820 -0.140 0.000 1.902 451 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 451 A C 1.977 179.448 177.584 -0.189 0.000 1.181 451 A CA 1.455 53.376 52.037 -0.193 0.000 0.623 451 A CB -0.542 18.345 19.000 -0.188 0.000 0.818 451 A HN 0.560 nan 8.150 nan 0.000 0.443 452 E N -0.437 119.682 120.200 -0.136 0.000 2.110 452 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 452 E C 1.819 178.354 176.600 -0.109 0.000 0.988 452 E CA 1.126 57.458 56.400 -0.114 0.000 0.804 452 E CB -0.287 29.366 29.700 -0.078 0.000 0.745 452 E HN 0.713 nan 8.360 nan 0.000 0.458 453 I N 0.747 121.265 120.570 -0.086 0.000 2.252 453 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 453 I C 2.384 178.434 176.117 -0.112 0.000 1.102 453 I CA 0.530 61.810 61.300 -0.033 0.000 1.385 453 I CB -0.080 37.956 38.000 0.060 0.000 1.064 453 I HN 0.142 nan 8.210 nan 0.000 0.414 454 L N 0.883 121.907 121.223 -0.332 0.000 2.056 454 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 454 L C 2.249 178.829 176.870 -0.483 0.000 1.078 454 L CA 1.781 56.187 54.840 -0.724 0.000 0.749 454 L CB -0.492 40.929 42.059 -1.063 0.000 0.901 454 L HN 0.123 nan 8.230 nan 0.000 0.433 455 I N 0.158 120.529 120.570 -0.332 0.000 2.208 455 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 455 I C 2.007 178.023 176.117 -0.168 0.000 1.097 455 I CA 1.281 62.437 61.300 -0.241 0.000 1.363 455 I CB -0.559 37.335 38.000 -0.177 0.000 1.051 455 I HN 0.366 nan 8.210 nan 0.000 0.413 456 N N -0.031 118.593 118.700 -0.127 0.000 2.244 456 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 456 N C 1.849 177.324 175.510 -0.059 0.000 1.016 456 N CA 1.248 54.253 53.050 -0.074 0.000 0.866 456 N CB -0.661 37.798 38.487 -0.046 0.000 0.980 456 N HN 0.437 nan 8.380 nan 0.000 0.430 457 c N 0.566 119.122 118.600 -0.073 0.000 2.500 457 c HA 0.259 4.829 4.570 -0.000 0.000 0.279 457 c C 2.749 176.816 174.090 -0.039 0.000 1.288 457 c CA 0.937 57.257 56.329 -0.014 0.000 1.710 457 c CB -1.063 41.490 42.510 0.071 0.000 2.052 457 c HN 0.445 nan 8.230 nan 0.000 0.488 458 A N -0.355 122.363 122.820 -0.171 0.000 1.898 458 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 458 A C 2.113 179.659 177.584 -0.064 0.000 1.181 458 A CA 1.692 53.641 52.037 -0.146 0.000 0.620 458 A CB -0.594 18.160 19.000 -0.409 0.000 0.819 458 A HN 0.818 nan 8.150 nan 0.000 0.442 459 Q N -0.898 118.848 119.800 -0.090 0.000 2.297 459 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 459 Q C 1.215 177.198 176.000 -0.028 0.000 0.931 459 Q CA 0.999 56.772 55.803 -0.051 0.000 0.885 459 Q CB 0.094 28.793 28.738 -0.064 0.000 0.991 459 Q HN 0.602 nan 8.270 nan 0.000 0.498 460 K N 0.174 120.556 120.400 -0.030 0.000 2.358 460 K HA 0.116 4.436 4.320 -0.000 0.000 0.197 460 K C -0.246 176.353 176.600 -0.002 0.000 1.025 460 K CA -0.122 56.157 56.287 -0.015 0.000 1.104 460 K CB 0.764 33.253 32.500 -0.019 0.000 0.855 460 K HN -0.133 nan 8.250 nan 0.000 0.531 461 K N 0.598 121.001 120.400 0.006 0.000 3.069 461 K HA -0.187 4.133 4.320 -0.000 0.000 0.267 461 K C -0.514 176.097 176.600 0.019 0.000 1.082 461 K CA 1.158 57.458 56.287 0.023 0.000 0.782 461 K CB -1.908 30.609 32.500 0.027 0.000 1.230 461 K HN 0.372 nan 8.250 nan 0.000 0.488 462 M N 0.455 120.062 119.600 0.010 0.000 2.027 462 M HA 0.170 4.650 4.480 -0.000 0.000 0.329 462 M C 0.072 176.382 176.300 0.017 0.000 0.971 462 M CA -0.409 54.898 55.300 0.010 0.000 0.933 462 M CB 0.983 33.584 32.600 0.001 0.000 1.392 462 M HN 0.051 nan 8.290 nan 0.000 0.394 463 c N 0.000 118.618 118.600 0.030 0.000 2.653 463 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 463 c CA 0.000 56.356 56.329 0.044 0.000 1.963 463 c CB 0.000 42.550 42.510 0.067 0.000 2.134 463 c HN 0.000 nan 8.230 nan 0.000 0.568