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 1t2f_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATLKEKLIAP VAEEEATVPN NKITVVGVGQ VGMACAISIL GKSLADELAL DATA SEQUENCE VDVLEDKLKG EMMDLQHGSL FLQTPKIVAD KDYSVTANSK IVVVTAGVRQ DATA SEQUENCE QEGESRLNLV QRNVNVFKFI IPQIVKYSPD CIIIVVSNPV DILTYVTWKL DATA SEQUENCE SGLPKHRVIG SGCNLDSARF RYLMAEKLGI HPSSCHGWIL GEHGDSSVAV DATA SEQUENCE WSGVNVAGVS LQELNPEMGT DNDSENWKEV HKMVVESAYE VIKLKGYTNW DATA SEQUENCE AIGLSVADLI ESMLKNLSRI HPVSTMVKGM YGIENEVFLS LPCILNARGL DATA SEQUENCE TSVINQKLKD DEVAQLKKSA DTLWDIQKDL KF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N 1.413 115.966 114.554 -0.002 0.000 2.933 2 T HA 0.206 4.556 4.350 -0.000 0.000 0.306 2 T C 1.422 176.121 174.700 -0.002 0.000 1.045 2 T CA 0.294 62.393 62.100 -0.002 0.000 1.143 2 T CB -0.103 68.763 68.868 -0.002 0.000 1.003 2 T HN 0.288 nan 8.240 nan 0.000 0.540 3 L N 4.114 125.335 121.223 -0.003 0.000 2.187 3 L HA -0.093 4.247 4.340 -0.000 0.000 0.213 3 L C 2.663 179.532 176.870 -0.003 0.000 1.100 3 L CA 1.792 56.630 54.840 -0.003 0.000 0.765 3 L CB -0.840 41.217 42.059 -0.003 0.000 0.904 3 L HN 0.754 nan 8.230 nan 0.000 0.437 4 K N 1.067 121.465 120.400 -0.003 0.000 2.026 4 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 4 K C 1.718 178.316 176.600 -0.002 0.000 1.048 4 K CA 1.662 57.947 56.287 -0.003 0.000 0.929 4 K CB -0.184 32.315 32.500 -0.003 0.000 0.713 4 K HN 0.354 nan 8.250 nan 0.000 0.439 5 E N 0.547 120.745 120.200 -0.002 0.000 2.086 5 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 5 E C 2.189 178.788 176.600 -0.001 0.000 1.012 5 E CA 1.960 58.359 56.400 -0.002 0.000 0.812 5 E CB 0.021 29.720 29.700 -0.001 0.000 0.743 5 E HN 0.362 nan 8.360 nan 0.000 0.453 6 K N -0.193 120.206 120.400 -0.002 0.000 2.062 6 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 6 K C 1.958 178.557 176.600 -0.001 0.000 1.051 6 K CA 0.700 56.986 56.287 -0.001 0.000 0.941 6 K CB 0.010 32.509 32.500 -0.002 0.000 0.719 6 K HN 0.045 nan 8.250 nan 0.000 0.440 7 L N 0.510 121.732 121.223 -0.002 0.000 2.298 7 L HA 0.229 4.569 4.340 -0.000 0.000 0.209 7 L C 0.248 177.117 176.870 -0.002 0.000 1.084 7 L CA 1.101 55.940 54.840 -0.002 0.000 0.816 7 L CB 0.438 42.495 42.059 -0.003 0.000 0.967 7 L HN -0.028 nan 8.230 nan 0.000 0.460 8 I N 0.723 121.292 120.570 -0.002 0.000 2.390 8 I HA 0.351 4.521 4.170 -0.000 0.000 0.283 8 I C -0.100 176.016 176.117 -0.001 0.000 1.016 8 I CA -0.415 60.884 61.300 -0.002 0.000 1.151 8 I CB 1.359 39.358 38.000 -0.002 0.000 1.293 8 I HN 0.031 nan 8.210 nan 0.000 0.458 9 A N 8.982 131.802 122.820 -0.001 0.000 2.527 9 A HA 0.523 4.843 4.320 -0.000 0.000 0.313 9 A C -1.928 175.656 177.584 -0.000 0.000 1.410 9 A CA -1.136 50.901 52.037 -0.000 0.000 1.060 9 A CB -0.828 18.172 19.000 -0.000 0.000 1.137 9 A HN 0.454 nan 8.150 nan 0.000 0.542 10 P HA 0.177 nan 4.420 nan 0.000 0.269 10 P C 0.443 177.744 177.300 0.001 0.000 1.217 10 P CA -0.119 62.981 63.100 0.000 0.000 0.783 10 P CB 1.130 32.830 31.700 0.000 0.000 0.898 11 V N 0.023 119.938 119.914 0.001 0.000 3.305 11 V HA 0.124 4.244 4.120 -0.000 0.000 0.247 11 V C 1.638 177.733 176.094 0.002 0.000 1.426 11 V CA 1.163 63.463 62.300 0.001 0.000 1.162 11 V CB 0.054 31.878 31.823 0.001 0.000 0.961 11 V HN 0.675 nan 8.190 nan 0.000 0.449 12 A N -0.672 122.149 122.820 0.002 0.000 2.430 12 A HA 0.341 4.661 4.320 -0.000 0.000 0.243 12 A C 0.440 178.025 177.584 0.002 0.000 1.254 12 A CA -0.027 52.011 52.037 0.002 0.000 0.914 12 A CB -0.122 18.880 19.000 0.002 0.000 0.998 12 A HN 0.509 nan 8.150 nan 0.000 0.515 13 E N 1.158 121.359 120.200 0.002 0.000 5.041 13 E HA -0.176 4.174 4.350 -0.000 0.000 0.185 13 E C -0.216 176.385 176.600 0.001 0.000 1.775 13 E CA 0.864 57.265 56.400 0.001 0.000 1.128 13 E CB -0.881 28.820 29.700 0.002 0.000 1.025 13 E HN 0.943 nan 8.360 nan 0.000 0.332 14 E N 1.982 122.182 120.200 0.001 0.000 8.020 14 E HA -0.259 4.091 4.350 -0.000 0.000 0.466 14 E C -0.834 175.766 176.600 0.001 0.000 0.748 14 E CA 1.143 57.544 56.400 0.001 0.000 1.303 14 E CB 0.265 29.966 29.700 0.001 0.000 0.984 14 E HN 0.422 nan 8.360 nan 0.000 0.337 15 E N 0.893 121.094 120.200 0.001 0.000 2.390 15 E HA 0.424 4.774 4.350 -0.000 0.000 0.261 15 E C -0.072 176.529 176.600 0.002 0.000 1.076 15 E CA 0.547 56.948 56.400 0.001 0.000 0.905 15 E CB 1.326 31.026 29.700 -0.001 0.000 0.984 15 E HN 0.710 nan 8.360 nan 0.000 0.427 16 A N 1.672 124.494 122.820 0.003 0.000 3.318 16 A HA 0.034 4.354 4.320 -0.000 0.000 0.209 16 A C 0.101 177.688 177.584 0.005 0.000 1.102 16 A CA -0.342 51.697 52.037 0.004 0.000 1.128 16 A CB -0.178 18.825 19.000 0.005 0.000 1.310 16 A HN 0.493 nan 8.150 nan 0.000 0.726 17 T N 0.698 115.254 114.554 0.004 0.000 2.822 17 T HA 0.284 4.634 4.350 -0.000 0.000 0.288 17 T C 0.417 175.122 174.700 0.007 0.000 0.991 17 T CA 0.684 62.787 62.100 0.005 0.000 1.176 17 T CB -0.443 68.426 68.868 0.003 0.000 0.951 17 T HN 1.184 nan 8.240 nan 0.000 0.526 18 V N 7.516 127.435 119.914 0.008 0.000 2.359 18 V HA 0.138 4.258 4.120 -0.000 0.000 0.248 18 V C -0.581 175.520 176.094 0.011 0.000 1.091 18 V CA -1.466 60.841 62.300 0.011 0.000 1.103 18 V CB -0.628 31.201 31.823 0.011 0.000 1.176 18 V HN 0.793 nan 8.190 nan 0.000 0.488 19 P HA -0.314 nan 4.420 nan 0.000 0.222 19 P C 1.276 178.584 177.300 0.014 0.000 1.159 19 P CA 2.183 65.290 63.100 0.013 0.000 0.920 19 P CB 0.108 31.817 31.700 0.016 0.000 0.793 20 N N -2.581 116.129 118.700 0.017 0.000 2.635 20 N HA -0.223 4.517 4.740 -0.000 0.000 0.174 20 N C -0.027 175.496 175.510 0.020 0.000 0.435 20 N CA 1.817 54.878 53.050 0.018 0.000 1.657 20 N CB -1.591 36.906 38.487 0.017 0.000 1.371 20 N HN 0.047 nan 8.380 nan 0.000 0.396 21 N N 1.602 120.314 118.700 0.019 0.000 3.052 21 N HA 0.096 4.836 4.740 -0.000 0.000 0.302 21 N C -0.771 174.750 175.510 0.019 0.000 1.332 21 N CA 0.101 53.164 53.050 0.021 0.000 1.129 21 N CB 0.482 38.982 38.487 0.021 0.000 1.436 21 N HN 0.359 nan 8.380 nan 0.000 0.536 22 K N 0.949 121.360 120.400 0.018 0.000 2.436 22 K HA 0.205 4.525 4.320 -0.000 0.000 0.275 22 K C -0.503 176.107 176.600 0.017 0.000 0.999 22 K CA 0.295 56.591 56.287 0.015 0.000 0.980 22 K CB 0.507 33.015 32.500 0.013 0.000 0.919 22 K HN 0.149 nan 8.250 nan 0.000 0.484 23 I N 3.066 123.644 120.570 0.012 0.000 2.569 23 I HA 0.195 4.365 4.170 -0.000 0.000 0.290 23 I C -0.628 175.492 176.117 0.005 0.000 1.088 23 I CA -0.845 60.463 61.300 0.014 0.000 1.047 23 I CB 2.443 40.453 38.000 0.016 0.000 1.237 23 I HN 0.595 nan 8.210 nan 0.000 0.421 24 T N 4.822 119.380 114.554 0.007 0.000 2.902 24 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 24 T C -0.399 174.299 174.700 -0.004 0.000 1.009 24 T CA -0.539 61.557 62.100 -0.005 0.000 1.051 24 T CB 2.183 71.054 68.868 0.005 0.000 0.999 24 T HN 0.212 nan 8.240 nan 0.000 0.474 25 V N 3.112 123.014 119.914 -0.019 0.000 2.407 25 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 25 V C -0.286 175.789 176.094 -0.031 0.000 1.018 25 V CA -0.801 61.489 62.300 -0.016 0.000 0.842 25 V CB 1.810 33.622 31.823 -0.019 0.000 0.996 25 V HN 0.730 nan 8.190 nan 0.000 0.426 26 V N 3.994 123.898 119.914 -0.017 0.000 2.385 26 V HA 0.766 4.886 4.120 -0.000 0.000 0.269 26 V C 0.781 176.862 176.094 -0.021 0.000 1.043 26 V CA 0.404 62.692 62.300 -0.020 0.000 0.906 26 V CB 0.684 32.514 31.823 0.013 0.000 0.995 26 V HN 1.278 nan 8.190 nan 0.000 0.467 27 G N 3.713 112.493 108.800 -0.033 0.000 3.081 27 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.603 27 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.603 27 G C -0.227 174.648 174.900 -0.043 0.000 1.106 27 G CA -0.379 44.703 45.100 -0.029 0.000 1.001 27 G HN 1.677 nan 8.290 nan 0.000 0.445 28 V N 1.413 121.297 119.914 -0.051 0.000 3.413 28 V HA 0.592 4.712 4.120 -0.000 0.000 0.344 28 V C 1.405 177.455 176.094 -0.074 0.000 1.225 28 V CA 0.733 62.999 62.300 -0.057 0.000 1.324 28 V CB -0.477 31.313 31.823 -0.054 0.000 1.161 28 V HN 1.443 nan 8.190 nan 0.000 0.432 29 G N -0.530 108.217 108.800 -0.089 0.000 2.543 29 G HA2 0.349 4.309 3.960 -0.000 0.000 0.290 29 G HA3 0.349 4.309 3.960 -0.000 0.000 0.290 29 G C 0.546 175.331 174.900 -0.191 0.000 1.310 29 G CA -0.214 44.806 45.100 -0.132 0.000 1.025 29 G HN 0.213 nan 8.290 nan 0.000 0.502 30 Q N -1.097 118.517 119.800 -0.309 0.000 2.007 30 Q HA -0.212 4.128 4.340 -0.000 0.000 0.214 30 Q C 2.880 178.678 176.000 -0.337 0.000 1.031 30 Q CA 1.935 57.468 55.803 -0.449 0.000 0.886 30 Q CB -1.388 26.827 28.738 -0.871 0.000 0.992 30 Q HN 0.310 nan 8.270 nan 0.000 0.415 31 V N 0.566 120.332 119.914 -0.247 0.000 2.287 31 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 31 V C 2.408 178.434 176.094 -0.112 0.000 1.053 31 V CA 2.080 64.283 62.300 -0.162 0.000 1.027 31 V CB -1.500 30.269 31.823 -0.089 0.000 0.646 31 V HN 0.583 nan 8.190 nan 0.000 0.447 32 G N -0.250 108.495 108.800 -0.091 0.000 2.556 32 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.220 32 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.220 32 G C 1.413 176.284 174.900 -0.049 0.000 1.156 32 G CA 1.536 46.601 45.100 -0.059 0.000 0.766 32 G HN 0.386 nan 8.290 nan 0.000 0.583 33 M N 0.713 120.273 119.600 -0.067 0.000 2.506 33 M HA 0.335 4.815 4.480 -0.000 0.000 0.260 33 M C 2.754 179.066 176.300 0.021 0.000 1.104 33 M CA 0.344 55.630 55.300 -0.023 0.000 1.112 33 M CB -0.641 31.945 32.600 -0.024 0.000 1.401 33 M HN 0.319 nan 8.290 nan 0.000 0.473 34 A N -0.577 122.216 122.820 -0.044 0.000 1.898 34 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 34 A C 2.442 180.085 177.584 0.099 0.000 1.183 34 A CA 1.287 53.350 52.037 0.043 0.000 0.622 34 A CB -1.041 17.856 19.000 -0.172 0.000 0.824 34 A HN 0.505 nan 8.150 nan 0.000 0.444 35 C N -0.726 118.594 119.300 0.033 0.000 2.413 35 C HA -0.006 4.454 4.460 -0.000 0.000 0.276 35 C C 3.297 178.316 174.990 0.048 0.000 1.236 35 C CA 0.940 59.981 59.018 0.039 0.000 1.735 35 C CB -1.384 26.364 27.740 0.014 0.000 2.031 35 C HN 0.692 nan 8.230 nan 0.000 0.474 36 A N 0.174 123.018 122.820 0.039 0.000 1.845 36 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 36 A C 2.025 179.645 177.584 0.061 0.000 1.195 36 A CA 1.949 54.009 52.037 0.038 0.000 0.616 36 A CB -0.788 18.227 19.000 0.024 0.000 0.832 36 A HN 0.461 nan 8.150 nan 0.000 0.443 37 I N -0.310 120.315 120.570 0.090 0.000 2.264 37 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 37 I C 2.563 178.737 176.117 0.096 0.000 1.111 37 I CA 1.829 63.192 61.300 0.104 0.000 1.382 37 I CB -0.128 37.961 38.000 0.147 0.000 1.060 37 I HN 0.240 nan 8.210 nan 0.000 0.418 38 S N -0.036 115.728 115.700 0.108 0.000 2.387 38 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 38 S C 1.974 176.613 174.600 0.066 0.000 1.026 38 S CA 1.221 59.476 58.200 0.093 0.000 0.972 38 S CB -0.329 62.936 63.200 0.108 0.000 0.814 38 S HN 0.434 nan 8.310 nan 0.000 0.477 39 I N 1.414 122.019 120.570 0.058 0.000 2.286 39 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 39 I C 1.874 178.017 176.117 0.044 0.000 1.115 39 I CA 1.064 62.391 61.300 0.045 0.000 1.392 39 I CB -0.312 37.710 38.000 0.036 0.000 1.065 39 I HN 0.248 nan 8.210 nan 0.000 0.418 40 L N 0.075 121.327 121.223 0.049 0.000 2.141 40 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 40 L C 2.443 179.343 176.870 0.051 0.000 1.094 40 L CA 1.283 56.152 54.840 0.048 0.000 0.763 40 L CB -0.859 41.232 42.059 0.054 0.000 0.908 40 L HN 0.321 nan 8.230 nan 0.000 0.437 41 G N -0.549 108.282 108.800 0.052 0.000 2.813 41 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.209 41 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.209 41 G C 1.391 176.316 174.900 0.041 0.000 1.150 41 G CA -0.057 45.071 45.100 0.048 0.000 0.785 41 G HN 0.278 nan 8.290 nan 0.000 0.535 42 K N 0.741 121.166 120.400 0.042 0.000 2.372 42 K HA 0.178 4.498 4.320 -0.000 0.000 0.200 42 K C 0.735 177.357 176.600 0.036 0.000 1.022 42 K CA 0.194 56.504 56.287 0.039 0.000 1.125 42 K CB 0.529 33.053 32.500 0.041 0.000 0.855 42 K HN 0.129 nan 8.250 nan 0.000 0.524 43 S N 1.335 117.057 115.700 0.036 0.000 3.491 43 S HA -0.173 4.297 4.470 -0.000 0.000 0.371 43 S C 0.882 175.500 174.600 0.030 0.000 0.980 43 S CA 0.365 58.584 58.200 0.032 0.000 1.204 43 S CB -1.795 61.423 63.200 0.030 0.000 0.915 43 S HN 0.366 nan 8.310 nan 0.000 0.482 44 L N -0.800 120.441 121.223 0.031 0.000 2.162 44 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 44 L C 1.477 178.363 176.870 0.026 0.000 1.086 44 L CA 1.157 56.015 54.840 0.030 0.000 0.778 44 L CB -0.281 41.797 42.059 0.032 0.000 0.928 44 L HN 0.630 nan 8.230 nan 0.000 0.446 45 A N 0.469 123.303 122.820 0.024 0.000 2.310 45 A HA 0.301 4.621 4.320 -0.000 0.000 0.299 45 A C -0.027 177.567 177.584 0.016 0.000 1.147 45 A CA -0.340 51.709 52.037 0.019 0.000 0.818 45 A CB 0.466 19.476 19.000 0.016 0.000 1.096 45 A HN 0.339 nan 8.150 nan 0.000 0.495 46 D N 0.383 120.791 120.400 0.013 0.000 2.431 46 D HA 0.134 4.774 4.640 -0.000 0.000 0.213 46 D C 0.093 176.396 176.300 0.005 0.000 1.130 46 D CA 0.162 54.168 54.000 0.010 0.000 0.834 46 D CB 0.331 41.137 40.800 0.010 0.000 0.985 46 D HN 0.576 nan 8.370 nan 0.000 0.504 47 E N -0.207 119.995 120.200 0.004 0.000 2.321 47 E HA 0.436 4.786 4.350 -0.000 0.000 0.281 47 E C -2.088 174.510 176.600 -0.004 0.000 0.910 47 E CA -0.882 55.516 56.400 -0.003 0.000 0.770 47 E CB 1.844 31.541 29.700 -0.004 0.000 1.225 47 E HN 0.021 nan 8.360 nan 0.000 0.417 48 L N 3.341 124.558 121.223 -0.010 0.000 2.333 48 L HA 0.813 5.153 4.340 -0.000 0.000 0.280 48 L C -1.341 175.512 176.870 -0.028 0.000 1.004 48 L CA -0.292 54.539 54.840 -0.013 0.000 0.820 48 L CB 1.612 43.666 42.059 -0.009 0.000 1.247 48 L HN 0.602 nan 8.230 nan 0.000 0.416 49 A N 5.974 128.772 122.820 -0.036 0.000 2.330 49 A HA 0.782 5.102 4.320 -0.000 0.000 0.313 49 A C -1.222 176.321 177.584 -0.069 0.000 1.124 49 A CA -0.542 51.459 52.037 -0.059 0.000 0.774 49 A CB 0.753 19.712 19.000 -0.068 0.000 1.198 49 A HN 0.672 nan 8.150 nan 0.000 0.465 50 L N 2.211 123.385 121.223 -0.082 0.000 2.343 50 L HA 0.758 5.098 4.340 -0.000 0.000 0.275 50 L C -0.332 176.454 176.870 -0.139 0.000 1.056 50 L CA -0.792 53.994 54.840 -0.090 0.000 0.804 50 L CB 1.648 43.664 42.059 -0.072 0.000 1.203 50 L HN 0.421 nan 8.230 nan 0.000 0.440 51 V N 0.542 120.359 119.914 -0.162 0.000 3.040 51 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 51 V C -0.957 175.041 176.094 -0.160 0.000 1.115 51 V CA -0.491 61.661 62.300 -0.247 0.000 0.998 51 V CB 2.375 33.894 31.823 -0.507 0.000 1.042 51 V HN 0.853 nan 8.190 nan 0.000 0.433 52 D N -0.223 120.093 120.400 -0.139 0.000 2.912 52 D HA 0.098 4.738 4.640 -0.000 0.000 0.263 52 D C 0.224 176.504 176.300 -0.033 0.000 1.152 52 D CA 0.086 54.051 54.000 -0.058 0.000 0.728 52 D CB 2.228 42.995 40.800 -0.054 0.000 1.337 52 D HN 0.445 nan 8.370 nan 0.000 0.435 53 V N -0.024 119.890 119.914 0.000 0.000 2.951 53 V HA 0.253 4.373 4.120 -0.000 0.000 0.255 53 V C 1.283 177.366 176.094 -0.019 0.000 1.088 53 V CA 0.701 63.003 62.300 0.003 0.000 1.109 53 V CB -0.386 31.438 31.823 0.001 0.000 0.724 53 V HN 0.373 nan 8.190 nan 0.000 0.471 54 L N 1.542 122.750 121.223 -0.025 0.000 2.389 54 L HA 0.285 4.625 4.340 -0.000 0.000 0.265 54 L C 1.636 178.486 176.870 -0.033 0.000 1.167 54 L CA 0.117 54.940 54.840 -0.028 0.000 1.045 54 L CB 0.155 42.196 42.059 -0.029 0.000 1.351 54 L HN 0.279 nan 8.230 nan 0.000 0.419 55 E N 0.552 120.733 120.200 -0.032 0.000 2.114 55 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 55 E C 0.965 177.545 176.600 -0.034 0.000 1.008 55 E CA 1.802 58.181 56.400 -0.035 0.000 0.810 55 E CB 0.301 29.984 29.700 -0.029 0.000 0.739 55 E HN 0.681 nan 8.360 nan 0.000 0.456 56 D N -0.058 120.325 120.400 -0.028 0.000 2.075 56 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 56 D C 1.807 178.090 176.300 -0.028 0.000 0.985 56 D CA 1.035 55.020 54.000 -0.025 0.000 0.834 56 D CB -0.273 40.516 40.800 -0.019 0.000 0.987 56 D HN 0.030 nan 8.370 nan 0.000 0.452 57 K N 0.356 120.739 120.400 -0.028 0.000 2.089 57 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 57 K C 2.162 178.740 176.600 -0.037 0.000 1.048 57 K CA 1.083 57.352 56.287 -0.030 0.000 0.926 57 K CB -0.318 32.163 32.500 -0.032 0.000 0.714 57 K HN 0.056 nan 8.250 nan 0.000 0.448 58 L N 1.713 122.910 121.223 -0.043 0.000 2.017 58 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 58 L C 2.263 179.099 176.870 -0.056 0.000 1.073 58 L CA 1.903 56.712 54.840 -0.053 0.000 0.745 58 L CB -0.490 41.532 42.059 -0.061 0.000 0.894 58 L HN 0.125 nan 8.230 nan 0.000 0.432 59 K N -0.859 119.509 120.400 -0.052 0.000 2.211 59 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 59 K C 1.897 178.462 176.600 -0.059 0.000 1.050 59 K CA 1.038 57.292 56.287 -0.055 0.000 0.945 59 K CB -0.391 32.082 32.500 -0.045 0.000 0.732 59 K HN 0.580 nan 8.250 nan 0.000 0.451 60 G N 0.929 109.701 108.800 -0.046 0.000 2.394 60 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 60 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 60 G C 1.220 176.090 174.900 -0.051 0.000 1.165 60 G CA 0.315 45.391 45.100 -0.041 0.000 0.784 60 G HN 0.267 nan 8.290 nan 0.000 0.535 61 E N 0.028 120.200 120.200 -0.047 0.000 2.112 61 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 61 E C 2.328 178.893 176.600 -0.059 0.000 0.979 61 E CA 0.365 56.741 56.400 -0.040 0.000 0.814 61 E CB -0.347 29.334 29.700 -0.032 0.000 0.762 61 E HN 0.487 nan 8.360 nan 0.000 0.460 62 M N 0.232 119.788 119.600 -0.074 0.000 2.086 62 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 62 M C 2.275 178.495 176.300 -0.134 0.000 1.067 62 M CA 1.432 56.680 55.300 -0.086 0.000 1.116 62 M CB -0.060 32.490 32.600 -0.083 0.000 1.348 62 M HN 0.054 nan 8.290 nan 0.000 0.407 63 M N -0.094 119.404 119.600 -0.171 0.000 2.117 63 M HA -0.237 4.243 4.480 -0.000 0.000 0.262 63 M C 1.763 177.780 176.300 -0.471 0.000 1.065 63 M CA 1.777 56.877 55.300 -0.332 0.000 1.114 63 M CB -0.621 31.823 32.600 -0.260 0.000 1.361 63 M HN 0.308 nan 8.290 nan 0.000 0.408 64 D N 0.428 120.701 120.400 -0.212 0.000 2.117 64 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 64 D C 1.951 178.228 176.300 -0.038 0.000 0.982 64 D CA 1.226 55.177 54.000 -0.082 0.000 0.828 64 D CB 0.004 40.809 40.800 0.009 0.000 0.967 64 D HN 0.279 nan 8.370 nan 0.000 0.464 65 L N 0.139 121.334 121.223 -0.048 0.000 1.988 65 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 65 L C 2.739 179.600 176.870 -0.015 0.000 1.071 65 L CA 0.957 55.796 54.840 -0.002 0.000 0.744 65 L CB -0.599 41.457 42.059 -0.005 0.000 0.893 65 L HN 0.018 nan 8.230 nan 0.000 0.433 66 Q N -0.503 119.250 119.800 -0.079 0.000 2.207 66 Q HA -0.339 4.001 4.340 -0.000 0.000 0.215 66 Q C 2.058 178.062 176.000 0.006 0.000 1.006 66 Q CA 2.406 58.165 55.803 -0.073 0.000 0.903 66 Q CB -0.357 28.296 28.738 -0.143 0.000 0.947 66 Q HN 0.616 nan 8.270 nan 0.000 0.414 67 H N -2.192 116.864 119.070 -0.024 0.000 2.423 67 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 67 H C 1.931 177.215 175.328 -0.073 0.000 1.075 67 H CA 0.300 56.327 56.048 -0.035 0.000 1.342 67 H CB 0.019 29.784 29.762 0.004 0.000 1.395 67 H HN 0.381 nan 8.280 nan 0.000 0.530 68 G N -0.469 108.400 108.800 0.115 0.000 2.776 68 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.209 68 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.209 68 G C 1.519 176.333 174.900 -0.144 0.000 1.145 68 G CA 0.437 45.580 45.100 0.071 0.000 0.791 68 G HN 0.243 nan 8.290 nan 0.000 0.530 69 S N 0.188 115.809 115.700 -0.132 0.000 2.400 69 S HA -0.150 4.320 4.470 -0.000 0.000 0.232 69 S C 2.133 176.631 174.600 -0.170 0.000 1.025 69 S CA 1.062 59.199 58.200 -0.104 0.000 0.993 69 S CB -0.175 62.982 63.200 -0.071 0.000 0.808 69 S HN 0.382 nan 8.310 nan 0.000 0.478 70 L N 1.181 122.188 121.223 -0.361 0.000 2.131 70 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 70 L C 1.303 178.008 176.870 -0.274 0.000 1.092 70 L CA 1.719 56.331 54.840 -0.378 0.000 0.759 70 L CB -0.676 41.044 42.059 -0.564 0.000 0.903 70 L HN 0.325 nan 8.230 nan 0.000 0.435 71 F N -0.699 119.262 119.950 0.018 0.000 2.804 71 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 71 F C 0.692 176.500 175.800 0.014 0.000 1.154 71 F CA -0.411 57.598 58.000 0.014 0.000 1.401 71 F CB -0.280 38.728 39.000 0.015 0.000 1.106 71 F HN -0.002 nan 8.300 nan 0.000 0.568 72 L N -0.683 120.600 121.223 0.099 0.000 2.194 72 L HA 0.433 4.773 4.340 -0.000 0.000 0.248 72 L C 0.106 177.000 176.870 0.039 0.000 1.071 72 L CA -0.899 53.984 54.840 0.072 0.000 0.901 72 L CB 1.545 43.636 42.059 0.052 0.000 1.497 72 L HN -0.162 nan 8.230 nan 0.000 0.442 73 Q N -0.034 119.786 119.800 0.033 0.000 2.139 73 Q HA 0.233 4.573 4.340 -0.000 0.000 0.301 73 Q C -1.111 174.899 176.000 0.017 0.000 0.874 73 Q CA -0.063 55.754 55.803 0.023 0.000 1.116 73 Q CB 1.515 30.269 28.738 0.026 0.000 1.278 73 Q HN 0.526 nan 8.270 nan 0.000 0.426 74 T N 1.617 116.178 114.554 0.013 0.000 2.963 74 T HA 0.212 4.562 4.350 -0.000 0.000 0.343 74 T C -1.909 172.790 174.700 -0.002 0.000 1.146 74 T CA -1.179 60.926 62.100 0.008 0.000 1.016 74 T CB 1.393 70.268 68.868 0.011 0.000 1.046 74 T HN -0.003 nan 8.240 nan 0.000 0.496 75 P HA -0.064 nan 4.420 nan 0.000 0.217 75 P C 0.264 177.558 177.300 -0.011 0.000 1.148 75 P CA 1.111 64.207 63.100 -0.007 0.000 0.828 75 P CB 0.365 32.063 31.700 -0.004 0.000 0.783 76 K N -0.148 120.245 120.400 -0.011 0.000 2.513 76 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 76 K C -1.543 175.045 176.600 -0.020 0.000 0.939 76 K CA -0.615 55.662 56.287 -0.017 0.000 0.793 76 K CB 1.252 33.743 32.500 -0.015 0.000 1.241 76 K HN -0.186 nan 8.250 nan 0.000 0.431 77 I N 4.964 125.517 120.570 -0.028 0.000 2.512 77 I HA 0.355 4.525 4.170 -0.000 0.000 0.287 77 I C -0.556 175.534 176.117 -0.045 0.000 1.069 77 I CA -1.044 60.236 61.300 -0.034 0.000 1.056 77 I CB 1.909 39.888 38.000 -0.035 0.000 1.229 77 I HN 0.444 nan 8.210 nan 0.000 0.429 78 V N 2.702 122.586 119.914 -0.051 0.000 3.167 78 V HA 1.084 5.204 4.120 -0.000 0.000 0.310 78 V C -0.911 175.139 176.094 -0.074 0.000 1.207 78 V CA -0.697 61.566 62.300 -0.061 0.000 1.059 78 V CB 2.087 33.875 31.823 -0.059 0.000 1.079 78 V HN 1.016 nan 8.190 nan 0.000 0.446 79 A N 1.063 123.831 122.820 -0.086 0.000 2.572 79 A HA 0.746 5.066 4.320 -0.000 0.000 0.303 79 A C -1.462 176.057 177.584 -0.109 0.000 1.059 79 A CA 0.074 52.050 52.037 -0.100 0.000 0.788 79 A CB 1.153 20.101 19.000 -0.086 0.000 1.282 79 A HN 1.414 nan 8.150 nan 0.000 0.397 80 D N 1.117 121.433 120.400 -0.139 0.000 2.722 80 D HA 0.155 4.795 4.640 -0.000 0.000 0.231 80 D C 0.344 176.532 176.300 -0.186 0.000 1.218 80 D CA -0.494 53.422 54.000 -0.140 0.000 0.753 80 D CB 1.687 42.406 40.800 -0.135 0.000 1.471 80 D HN 0.479 nan 8.370 nan 0.000 0.455 81 K N 0.559 120.880 120.400 -0.132 0.000 2.173 81 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 81 K C 0.527 177.044 176.600 -0.139 0.000 1.046 81 K CA 1.095 57.320 56.287 -0.104 0.000 0.929 81 K CB 0.125 32.605 32.500 -0.033 0.000 0.720 81 K HN 0.315 nan 8.250 nan 0.000 0.453 82 D N -1.501 118.803 120.400 -0.159 0.000 2.264 82 D HA -0.009 4.631 4.640 -0.000 0.000 0.249 82 D C 0.226 176.343 176.300 -0.304 0.000 1.070 82 D CA -0.079 53.844 54.000 -0.129 0.000 0.912 82 D CB 0.689 41.414 40.800 -0.125 0.000 1.193 82 D HN 0.017 nan 8.370 nan 0.000 0.427 83 Y N 0.443 120.604 120.300 -0.231 0.000 2.578 83 Y HA -0.085 4.465 4.550 -0.000 0.000 0.297 83 Y C 2.406 177.930 175.900 -0.627 0.000 1.176 83 Y CA 0.561 58.483 58.100 -0.297 0.000 1.315 83 Y CB -0.046 38.341 38.460 -0.122 0.000 1.031 83 Y HN 0.341 nan 8.280 nan 0.000 0.524 84 S N -1.051 114.198 115.700 -0.752 0.000 2.481 84 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 84 S C 1.739 176.105 174.600 -0.390 0.000 0.996 84 S CA 0.904 58.562 58.200 -0.903 0.000 0.942 84 S CB -1.136 61.708 63.200 -0.593 0.000 0.768 84 S HN 0.279 nan 8.310 nan 0.000 0.520 85 V N 0.639 120.379 119.914 -0.290 0.000 3.444 85 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 85 V C 1.670 177.686 176.094 -0.131 0.000 1.188 85 V CA 1.116 63.308 62.300 -0.180 0.000 1.168 85 V CB -1.671 30.052 31.823 -0.168 0.000 0.810 85 V HN 0.746 nan 8.190 nan 0.000 0.500 86 T N -2.423 112.058 114.554 -0.121 0.000 3.252 86 T HA 0.648 4.998 4.350 -0.000 0.000 0.286 86 T C 0.504 175.220 174.700 0.027 0.000 1.013 86 T CA 0.353 62.432 62.100 -0.035 0.000 0.914 86 T CB 0.103 68.980 68.868 0.015 0.000 1.131 86 T HN 0.773 nan 8.240 nan 0.000 0.529 87 A N 1.701 124.534 122.820 0.021 0.000 2.388 87 A HA 0.587 4.907 4.320 -0.000 0.000 0.257 87 A C 1.045 178.667 177.584 0.063 0.000 1.095 87 A CA -0.354 51.741 52.037 0.096 0.000 0.791 87 A CB -0.228 18.843 19.000 0.120 0.000 1.029 87 A HN 0.484 nan 8.150 nan 0.000 0.489 88 N N -0.104 118.639 118.700 0.071 0.000 2.948 88 N HA -0.143 4.597 4.740 -0.000 0.000 0.239 88 N C -0.049 175.485 175.510 0.040 0.000 0.954 88 N CA 1.234 54.313 53.050 0.049 0.000 0.941 88 N CB -1.598 36.912 38.487 0.039 0.000 1.101 88 N HN 0.645 nan 8.380 nan 0.000 0.579 89 S N 0.972 116.698 115.700 0.043 0.000 2.673 89 S HA -0.047 4.423 4.470 -0.000 0.000 0.308 89 S C 1.505 176.126 174.600 0.036 0.000 1.246 89 S CA 0.226 58.447 58.200 0.036 0.000 1.077 89 S CB 1.035 64.259 63.200 0.039 0.000 0.814 89 S HN 0.199 nan 8.310 nan 0.000 0.503 90 K N 2.062 122.482 120.400 0.033 0.000 2.217 90 K HA 0.160 4.480 4.320 -0.000 0.000 0.202 90 K C 0.210 176.833 176.600 0.038 0.000 1.051 90 K CA 0.940 57.248 56.287 0.036 0.000 0.952 90 K CB 0.124 32.644 32.500 0.034 0.000 0.736 90 K HN 0.560 nan 8.250 nan 0.000 0.453 91 I N 0.700 121.291 120.570 0.036 0.000 2.680 91 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 91 I C -1.329 174.808 176.117 0.033 0.000 1.244 91 I CA -0.910 60.412 61.300 0.036 0.000 1.042 91 I CB 2.557 40.578 38.000 0.035 0.000 1.277 91 I HN -0.349 nan 8.210 nan 0.000 0.423 92 V N 6.265 126.200 119.914 0.036 0.000 2.656 92 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 92 V C -0.354 175.760 176.094 0.033 0.000 1.051 92 V CA -0.739 61.580 62.300 0.033 0.000 0.893 92 V CB 2.512 34.357 31.823 0.037 0.000 0.999 92 V HN 0.388 nan 8.190 nan 0.000 0.426 93 V N 5.136 125.066 119.914 0.026 0.000 2.318 93 V HA 0.306 4.426 4.120 -0.000 0.000 0.271 93 V C 0.002 176.108 176.094 0.020 0.000 1.030 93 V CA -0.588 61.729 62.300 0.027 0.000 0.844 93 V CB 1.446 33.282 31.823 0.021 0.000 1.015 93 V HN 0.609 nan 8.190 nan 0.000 0.460 94 V N 4.959 124.887 119.914 0.023 0.000 2.372 94 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 94 V C 1.263 177.384 176.094 0.045 0.000 1.055 94 V CA 0.482 62.775 62.300 -0.012 0.000 0.930 94 V CB 1.023 32.776 31.823 -0.117 0.000 1.031 94 V HN 1.028 nan 8.190 nan 0.000 0.479 95 T N 1.447 116.017 114.554 0.027 0.000 3.215 95 T HA 0.544 4.894 4.350 -0.000 0.000 0.271 95 T C 0.381 175.108 174.700 0.046 0.000 1.012 95 T CA 0.321 62.450 62.100 0.047 0.000 0.899 95 T CB 0.331 69.207 68.868 0.014 0.000 1.089 95 T HN 0.686 nan 8.240 nan 0.000 0.552 96 A N 0.256 123.102 122.820 0.042 0.000 2.256 96 A HA 0.956 5.276 4.320 -0.000 0.000 0.318 96 A C 0.934 178.578 177.584 0.100 0.000 1.103 96 A CA -0.030 52.034 52.037 0.045 0.000 0.860 96 A CB 0.183 19.199 19.000 0.027 0.000 1.182 96 A HN 1.626 nan 8.150 nan 0.000 0.501 97 G N -1.844 107.004 108.800 0.080 0.000 2.655 97 G HA2 0.328 4.288 3.960 -0.000 0.000 0.680 97 G HA3 0.328 4.288 3.960 -0.000 0.000 0.680 97 G C 0.156 175.096 174.900 0.066 0.000 1.302 97 G CA 0.054 45.211 45.100 0.095 0.000 0.872 97 G HN 2.334 nan 8.290 nan 0.000 0.540 98 V N -0.593 119.357 119.914 0.060 0.000 3.747 98 V HA 0.769 4.889 4.120 -0.000 0.000 0.299 98 V C 0.798 176.917 176.094 0.042 0.000 1.103 98 V CA 1.215 63.540 62.300 0.041 0.000 1.154 98 V CB 1.011 32.856 31.823 0.036 0.000 1.127 98 V HN 1.853 nan 8.190 nan 0.000 0.482 99 R N 0.586 121.106 120.500 0.034 0.000 2.906 99 R HA 0.532 4.872 4.340 -0.000 0.000 0.258 99 R C -0.797 175.524 176.300 0.035 0.000 1.156 99 R CA -1.084 55.036 56.100 0.034 0.000 0.996 99 R CB 0.983 31.300 30.300 0.029 0.000 1.259 99 R HN 0.691 nan 8.270 nan 0.000 0.462 100 Q N 1.004 120.824 119.800 0.033 0.000 2.395 100 Q HA 0.071 4.411 4.340 -0.000 0.000 0.271 100 Q C -0.492 175.537 176.000 0.047 0.000 1.026 100 Q CA 0.320 56.147 55.803 0.039 0.000 0.900 100 Q CB 0.647 29.401 28.738 0.025 0.000 1.266 100 Q HN 0.254 nan 8.270 nan 0.000 0.430 101 Q N 1.170 121.001 119.800 0.052 0.000 2.205 101 Q HA 0.094 4.434 4.340 -0.000 0.000 0.249 101 Q C -0.824 175.215 176.000 0.064 0.000 0.948 101 Q CA -0.407 55.426 55.803 0.051 0.000 0.895 101 Q CB 1.253 30.016 28.738 0.041 0.000 1.249 101 Q HN 0.622 nan 8.270 nan 0.000 0.458 102 E N 0.163 120.397 120.200 0.057 0.000 2.734 102 E HA 0.018 4.368 4.350 -0.000 0.000 0.235 102 E C 0.327 176.969 176.600 0.070 0.000 1.107 102 E CA 0.955 57.394 56.400 0.064 0.000 0.951 102 E CB -0.652 29.074 29.700 0.044 0.000 0.955 102 E HN 0.816 nan 8.360 nan 0.000 0.515 103 G N 3.745 112.613 108.800 0.114 0.000 2.211 103 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.201 103 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.201 103 G C 0.113 175.075 174.900 0.103 0.000 0.997 103 G CA 0.026 45.181 45.100 0.091 0.000 0.652 103 G HN 0.580 nan 8.290 nan 0.000 0.500 104 E N 1.291 121.566 120.200 0.124 0.000 2.313 104 E HA 0.520 4.870 4.350 -0.000 0.000 0.276 104 E C 0.604 177.302 176.600 0.163 0.000 1.031 104 E CA 0.096 56.557 56.400 0.101 0.000 0.857 104 E CB 0.789 30.532 29.700 0.070 0.000 1.040 104 E HN 0.167 nan 8.360 nan 0.000 0.408 105 S N 2.690 118.466 115.700 0.127 0.000 2.579 105 S HA 0.049 4.519 4.470 -0.000 0.000 0.275 105 S C 1.162 175.819 174.600 0.095 0.000 1.345 105 S CA -0.094 58.194 58.200 0.147 0.000 1.031 105 S CB 0.667 63.917 63.200 0.084 0.000 0.892 105 S HN 0.589 nan 8.310 nan 0.000 0.529 106 R N 1.886 122.433 120.500 0.077 0.000 2.092 106 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 106 R C 1.943 178.264 176.300 0.034 0.000 1.119 106 R CA 1.710 57.832 56.100 0.038 0.000 0.970 106 R CB -0.542 29.770 30.300 0.020 0.000 0.864 106 R HN 0.683 nan 8.270 nan 0.000 0.440 107 L N -0.172 121.073 121.223 0.036 0.000 2.376 107 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 107 L C 1.982 178.861 176.870 0.016 0.000 1.133 107 L CA 0.905 55.757 54.840 0.021 0.000 0.816 107 L CB -0.663 41.407 42.059 0.018 0.000 0.933 107 L HN 0.191 nan 8.230 nan 0.000 0.449 108 N N 1.209 119.925 118.700 0.026 0.000 2.520 108 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 108 N C 1.497 177.018 175.510 0.019 0.000 1.068 108 N CA 0.555 53.618 53.050 0.021 0.000 0.911 108 N CB 0.136 38.640 38.487 0.028 0.000 0.961 108 N HN 0.459 nan 8.380 nan 0.000 0.446 109 L N -0.028 121.207 121.223 0.021 0.000 2.592 109 L HA 0.076 4.416 4.340 -0.000 0.000 0.227 109 L C 2.097 178.974 176.870 0.012 0.000 1.127 109 L CA -0.245 54.607 54.840 0.021 0.000 0.884 109 L CB -0.065 42.010 42.059 0.027 0.000 1.065 109 L HN -0.050 nan 8.230 nan 0.000 0.457 110 V N 0.609 120.524 119.914 0.001 0.000 2.214 110 V HA -0.376 3.744 4.120 -0.000 0.000 0.244 110 V C 2.561 178.652 176.094 -0.005 0.000 1.045 110 V CA 2.401 64.692 62.300 -0.015 0.000 0.993 110 V CB -0.065 31.745 31.823 -0.021 0.000 0.633 110 V HN 0.547 nan 8.190 nan 0.000 0.449 111 Q N -0.297 119.504 119.800 0.001 0.000 2.156 111 Q HA -0.278 4.062 4.340 -0.000 0.000 0.211 111 Q C 2.252 178.265 176.000 0.023 0.000 0.995 111 Q CA 2.603 58.411 55.803 0.009 0.000 0.877 111 Q CB -0.352 28.390 28.738 0.006 0.000 0.920 111 Q HN 0.660 nan 8.270 nan 0.000 0.416 112 R N -0.706 119.810 120.500 0.026 0.000 2.070 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 112 R C 1.998 178.339 176.300 0.069 0.000 1.138 112 R CA 1.878 58.002 56.100 0.040 0.000 0.936 112 R CB -0.368 29.954 30.300 0.036 0.000 0.839 112 R HN 0.444 nan 8.270 nan 0.000 0.429 113 N N -0.326 118.419 118.700 0.075 0.000 2.331 113 N HA -0.088 4.652 4.740 -0.000 0.000 0.180 113 N C 1.652 177.267 175.510 0.175 0.000 1.019 113 N CA 0.596 53.734 53.050 0.147 0.000 0.881 113 N CB 0.158 38.706 38.487 0.102 0.000 0.972 113 N HN -0.035 nan 8.380 nan 0.000 0.435 114 V N 1.668 121.619 119.914 0.061 0.000 2.332 114 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 114 V C 1.837 178.015 176.094 0.140 0.000 1.055 114 V CA 1.459 63.799 62.300 0.066 0.000 1.038 114 V CB -0.455 31.382 31.823 0.023 0.000 0.651 114 V HN 0.428 nan 8.190 nan 0.000 0.450 115 N N -0.060 118.704 118.700 0.108 0.000 2.270 115 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 115 N C 1.784 177.372 175.510 0.130 0.000 1.016 115 N CA 1.098 54.204 53.050 0.093 0.000 0.870 115 N CB -0.165 38.353 38.487 0.052 0.000 0.979 115 N HN 0.353 nan 8.380 nan 0.000 0.431 116 V N 1.266 121.282 119.914 0.169 0.000 2.214 116 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 116 V C 1.946 178.174 176.094 0.223 0.000 1.047 116 V CA 1.551 63.972 62.300 0.203 0.000 0.998 116 V CB -0.794 31.163 31.823 0.223 0.000 0.633 116 V HN 0.080 nan 8.190 nan 0.000 0.446 117 F N 0.519 120.506 119.950 0.062 0.000 2.184 117 F HA -0.252 4.275 4.527 0.000 0.000 0.301 117 F C 2.341 178.137 175.800 -0.005 0.000 1.076 117 F CA 1.910 59.925 58.000 0.025 0.000 1.295 117 F CB -0.506 38.503 39.000 0.015 0.000 1.026 117 F HN 0.120 nan 8.300 nan 0.000 0.494 118 K N -0.932 119.567 120.400 0.164 0.000 2.057 118 K HA -0.177 4.143 4.320 -0.000 0.000 0.206 118 K C 1.794 178.417 176.600 0.038 0.000 1.050 118 K CA 1.676 58.000 56.287 0.061 0.000 0.935 118 K CB -0.377 32.150 32.500 0.045 0.000 0.715 118 K HN 0.412 nan 8.250 nan 0.000 0.439 119 F N -0.282 119.630 119.950 -0.063 0.000 2.695 119 F HA 0.251 4.777 4.527 -0.000 0.000 0.303 119 F C 1.178 176.885 175.800 -0.155 0.000 1.091 119 F CA -0.217 57.727 58.000 -0.094 0.000 1.300 119 F CB 0.294 39.261 39.000 -0.056 0.000 1.071 119 F HN -0.134 nan 8.300 nan 0.000 0.578 120 I N 0.210 120.630 120.570 -0.250 0.000 2.296 120 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 120 I C 2.236 177.941 176.117 -0.687 0.000 1.087 120 I CA 0.701 61.670 61.300 -0.552 0.000 1.393 120 I CB -0.195 37.598 38.000 -0.345 0.000 1.093 120 I HN 0.145 nan 8.210 nan 0.000 0.421 121 I N 1.281 121.601 120.570 -0.416 0.000 2.286 121 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 121 I C -0.281 175.657 176.117 -0.298 0.000 1.104 121 I CA 1.617 62.728 61.300 -0.315 0.000 1.397 121 I CB -2.258 35.651 38.000 -0.152 0.000 1.072 121 I HN 0.094 nan 8.210 nan 0.000 0.417 122 P HA -0.183 nan 4.420 nan 0.000 0.216 122 P C 1.734 178.866 177.300 -0.279 0.000 1.150 122 P CA 1.393 64.351 63.100 -0.238 0.000 0.843 122 P CB -0.100 31.469 31.700 -0.218 0.000 0.787 123 Q N -0.869 118.666 119.800 -0.440 0.000 2.046 123 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 123 Q C 2.294 178.099 176.000 -0.326 0.000 0.975 123 Q CA 1.130 56.652 55.803 -0.468 0.000 0.836 123 Q CB -0.701 27.466 28.738 -0.952 0.000 0.896 123 Q HN 0.331 nan 8.270 nan 0.000 0.428 124 I N 0.813 121.108 120.570 -0.457 0.000 2.145 124 I HA -0.252 3.918 4.170 -0.000 0.000 0.244 124 I C 2.250 178.341 176.117 -0.044 0.000 1.075 124 I CA 1.601 62.807 61.300 -0.156 0.000 1.332 124 I CB -0.410 37.501 38.000 -0.150 0.000 1.033 124 I HN 0.107 nan 8.210 nan 0.000 0.410 125 V N -1.800 118.051 119.914 -0.104 0.000 3.633 125 V HA 0.026 4.146 4.120 -0.000 0.000 0.283 125 V C 2.026 178.054 176.094 -0.110 0.000 1.305 125 V CA 0.540 62.795 62.300 -0.075 0.000 1.153 125 V CB -0.341 31.441 31.823 -0.069 0.000 0.950 125 V HN 0.336 nan 8.190 nan 0.000 0.432 126 K N -0.219 120.083 120.400 -0.163 0.000 2.062 126 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 126 K C 1.727 178.107 176.600 -0.366 0.000 1.051 126 K CA 2.052 58.159 56.287 -0.299 0.000 0.941 126 K CB -0.235 32.000 32.500 -0.442 0.000 0.719 126 K HN 0.596 nan 8.250 nan 0.000 0.440 127 Y N -0.645 119.638 120.300 -0.028 0.000 2.522 127 Y HA 0.238 4.788 4.550 -0.000 0.000 0.277 127 Y C 0.561 176.463 175.900 0.003 0.000 1.104 127 Y CA -0.175 57.925 58.100 -0.001 0.000 1.260 127 Y CB 1.119 39.595 38.460 0.027 0.000 1.151 127 Y HN -0.160 nan 8.280 nan 0.000 0.539 128 S N 2.086 117.867 115.700 0.135 0.000 2.516 128 S HA 0.205 4.675 4.470 -0.000 0.000 0.268 128 S C -2.027 172.593 174.600 0.033 0.000 1.251 128 S CA -1.163 57.083 58.200 0.077 0.000 1.153 128 S CB 0.845 64.091 63.200 0.076 0.000 1.009 128 S HN 0.106 nan 8.310 nan 0.000 0.479 129 P HA 0.104 nan 4.420 nan 0.000 0.230 129 P C -0.361 176.942 177.300 0.006 0.000 1.168 129 P CA 0.603 63.698 63.100 -0.007 0.000 0.793 129 P CB 0.031 31.718 31.700 -0.020 0.000 0.851 130 D N -0.096 120.315 120.400 0.018 0.000 2.895 130 D HA 0.117 4.757 4.640 -0.000 0.000 0.258 130 D C 0.510 176.830 176.300 0.033 0.000 1.311 130 D CA -0.344 53.672 54.000 0.026 0.000 0.843 130 D CB -0.854 39.963 40.800 0.029 0.000 1.055 130 D HN 0.241 nan 8.370 nan 0.000 0.486 131 C N -1.322 117.996 119.300 0.030 0.000 2.531 131 C HA 0.702 5.162 4.460 -0.000 0.000 0.369 131 C C -0.195 174.818 174.990 0.037 0.000 1.258 131 C CA -1.049 57.991 59.018 0.036 0.000 1.876 131 C CB 1.190 28.952 27.740 0.036 0.000 2.256 131 C HN 0.165 nan 8.230 nan 0.000 0.510 132 I N 2.493 123.089 120.570 0.043 0.000 2.354 132 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 132 I C -0.040 176.108 176.117 0.051 0.000 1.007 132 I CA -0.298 61.032 61.300 0.049 0.000 1.167 132 I CB 1.086 39.119 38.000 0.056 0.000 1.320 132 I HN 0.667 nan 8.210 nan 0.000 0.458 133 I N 7.325 127.930 120.570 0.059 0.000 2.395 133 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 133 I C 0.070 176.236 176.117 0.082 0.000 1.023 133 I CA -0.259 61.082 61.300 0.068 0.000 1.350 133 I CB 1.018 39.065 38.000 0.079 0.000 1.409 133 I HN 0.313 nan 8.210 nan 0.000 0.507 134 I N 7.008 127.622 120.570 0.074 0.000 2.411 134 I HA 0.240 4.410 4.170 -0.000 0.000 0.284 134 I C -0.483 175.689 176.117 0.092 0.000 1.012 134 I CA -0.631 60.713 61.300 0.073 0.000 1.119 134 I CB 1.826 39.853 38.000 0.045 0.000 1.261 134 I HN 0.198 nan 8.210 nan 0.000 0.448 135 V N 7.637 127.626 119.914 0.124 0.000 2.320 135 V HA 0.093 4.213 4.120 -0.000 0.000 0.265 135 V C 0.960 177.133 176.094 0.131 0.000 1.048 135 V CA -0.019 62.390 62.300 0.181 0.000 0.865 135 V CB 1.397 33.355 31.823 0.226 0.000 1.043 135 V HN 0.635 nan 8.190 nan 0.000 0.474 136 V N 3.391 123.377 119.914 0.119 0.000 2.446 136 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 136 V C 1.432 177.596 176.094 0.115 0.000 1.039 136 V CA 0.706 63.056 62.300 0.083 0.000 1.045 136 V CB -0.347 31.508 31.823 0.053 0.000 0.681 136 V HN 0.800 nan 8.190 nan 0.000 0.459 137 S N 0.985 116.797 115.700 0.187 0.000 2.542 137 S HA -0.037 4.433 4.470 -0.000 0.000 0.287 137 S C 0.123 174.782 174.600 0.100 0.000 1.315 137 S CA 0.323 58.636 58.200 0.188 0.000 1.037 137 S CB -0.130 63.299 63.200 0.381 0.000 0.822 137 S HN 0.611 nan 8.310 nan 0.000 0.513 138 N N 1.917 120.661 118.700 0.074 0.000 2.443 138 N HA 0.394 5.134 4.740 -0.000 0.000 0.293 138 N C -2.764 172.746 175.510 0.001 0.000 1.159 138 N CA -1.923 51.154 53.050 0.046 0.000 0.904 138 N CB 1.010 39.537 38.487 0.066 0.000 1.214 138 N HN 0.336 nan 8.380 nan 0.000 0.513 139 P HA -0.057 nan 4.420 nan 0.000 0.267 139 P C 0.657 177.959 177.300 0.004 0.000 1.209 139 P CA 0.189 63.300 63.100 0.018 0.000 0.763 139 P CB 1.257 32.965 31.700 0.012 0.000 0.816 140 V N 3.532 123.484 119.914 0.063 0.000 2.427 140 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 140 V C 1.597 177.723 176.094 0.053 0.000 1.051 140 V CA 2.068 64.398 62.300 0.051 0.000 1.048 140 V CB -0.621 31.236 31.823 0.058 0.000 0.666 140 V HN 0.418 nan 8.190 nan 0.000 0.456 141 D N 0.235 120.688 120.400 0.089 0.000 2.085 141 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 141 D C 2.022 178.376 176.300 0.090 0.000 0.981 141 D CA 1.918 56.002 54.000 0.139 0.000 0.834 141 D CB -0.228 40.667 40.800 0.158 0.000 0.992 141 D HN 0.490 nan 8.370 nan 0.000 0.457 142 I N 0.724 121.320 120.570 0.044 0.000 2.614 142 I HA -0.160 4.010 4.170 -0.000 0.000 0.258 142 I C 2.260 178.356 176.117 -0.034 0.000 1.189 142 I CA 0.525 61.836 61.300 0.019 0.000 1.462 142 I CB -0.073 37.920 38.000 -0.011 0.000 1.092 142 I HN -0.052 nan 8.210 nan 0.000 0.442 143 L N -0.219 120.919 121.223 -0.141 0.000 2.298 143 L HA -0.044 4.296 4.340 -0.000 0.000 0.209 143 L C 2.544 179.263 176.870 -0.252 0.000 1.084 143 L CA 0.762 55.377 54.840 -0.375 0.000 0.816 143 L CB -0.417 41.247 42.059 -0.658 0.000 0.967 143 L HN 0.171 nan 8.230 nan 0.000 0.460 144 T N -0.731 113.747 114.554 -0.127 0.000 2.684 144 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 144 T C 1.680 176.110 174.700 -0.450 0.000 1.036 144 T CA 1.867 63.896 62.100 -0.118 0.000 1.148 144 T CB -0.445 68.460 68.868 0.061 0.000 0.863 144 T HN 0.376 nan 8.240 nan 0.000 0.436 145 Y N 1.585 121.391 120.300 -0.823 0.000 2.274 145 Y HA -0.085 4.465 4.550 -0.000 0.000 0.290 145 Y C 2.114 177.895 175.900 -0.198 0.000 1.145 145 Y CA 0.614 58.206 58.100 -0.847 0.000 1.203 145 Y CB -0.371 37.840 38.460 -0.416 0.000 0.984 145 Y HN -0.020 nan 8.280 nan 0.000 0.533 146 V N -0.522 119.316 119.914 -0.126 0.000 2.871 146 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 146 V C 2.160 178.226 176.094 -0.046 0.000 1.082 146 V CA 2.119 64.357 62.300 -0.104 0.000 1.105 146 V CB -0.619 31.197 31.823 -0.011 0.000 0.713 146 V HN 0.464 nan 8.190 nan 0.000 0.473 147 T N -1.289 113.266 114.554 0.002 0.000 2.942 147 T HA -0.159 4.191 4.350 -0.000 0.000 0.265 147 T C 1.418 176.167 174.700 0.081 0.000 1.062 147 T CA 1.269 63.444 62.100 0.124 0.000 1.139 147 T CB -0.225 68.776 68.868 0.221 0.000 0.883 147 T HN 0.748 nan 8.240 nan 0.000 0.468 148 W N 2.384 123.573 121.300 -0.185 0.000 2.388 148 W HA 0.034 4.694 4.660 0.000 0.000 0.294 148 W C 1.714 178.166 176.519 -0.112 0.000 1.212 148 W CA 0.752 58.021 57.345 -0.126 0.000 1.271 148 W CB -0.142 29.235 29.460 -0.138 0.000 1.126 148 W HN -0.060 nan 8.180 nan 0.000 0.535 149 K N 0.279 120.370 120.400 -0.515 0.000 2.116 149 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 149 K C 2.075 178.584 176.600 -0.151 0.000 1.052 149 K CA 1.379 57.304 56.287 -0.604 0.000 0.952 149 K CB -0.883 31.288 32.500 -0.549 0.000 0.729 149 K HN 0.325 nan 8.250 nan 0.000 0.446 150 L N 0.997 122.195 121.223 -0.042 0.000 2.202 150 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 150 L C 2.404 179.234 176.870 -0.066 0.000 1.083 150 L CA 0.969 55.791 54.840 -0.032 0.000 0.790 150 L CB -0.439 41.589 42.059 -0.051 0.000 0.942 150 L HN 0.130 nan 8.230 nan 0.000 0.452 151 S N -0.479 115.190 115.700 -0.052 0.000 2.395 151 S HA 0.027 4.497 4.470 -0.000 0.000 0.225 151 S C 1.749 176.322 174.600 -0.044 0.000 1.027 151 S CA 0.761 58.938 58.200 -0.037 0.000 0.965 151 S CB 0.038 63.245 63.200 0.011 0.000 0.812 151 S HN 0.506 nan 8.310 nan 0.000 0.482 152 G N 0.880 109.636 108.800 -0.074 0.000 2.176 152 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 152 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 152 G C -0.004 174.904 174.900 0.013 0.000 0.979 152 G CA 0.174 45.228 45.100 -0.077 0.000 0.641 152 G HN 0.543 nan 8.290 nan 0.000 0.530 153 L N 2.050 123.318 121.223 0.074 0.000 2.453 153 L HA 0.290 4.630 4.340 -0.000 0.000 0.272 153 L C -1.349 175.613 176.870 0.154 0.000 1.182 153 L CA -1.627 53.266 54.840 0.090 0.000 0.858 153 L CB 0.230 42.336 42.059 0.080 0.000 1.120 153 L HN -0.072 nan 8.230 nan 0.000 0.474 154 P HA -0.143 nan 4.420 nan 0.000 0.265 154 P C 0.169 177.415 177.300 -0.091 0.000 1.167 154 P CA 0.308 63.369 63.100 -0.065 0.000 0.760 154 P CB 0.348 31.821 31.700 -0.379 0.000 0.783 155 K N 4.511 124.920 120.400 0.015 0.000 2.097 155 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 155 K C 1.699 178.220 176.600 -0.131 0.000 1.049 155 K CA 1.668 57.850 56.287 -0.175 0.000 0.933 155 K CB -0.869 31.372 32.500 -0.430 0.000 0.717 155 K HN 0.587 nan 8.250 nan 0.000 0.442 156 H N 1.371 120.424 119.070 -0.027 0.000 2.353 156 H HA -0.054 4.502 4.556 -0.000 0.000 0.298 156 H C 1.419 176.769 175.328 0.036 0.000 1.103 156 H CA 1.134 57.176 56.048 -0.011 0.000 1.293 156 H CB -0.605 29.155 29.762 -0.002 0.000 1.372 156 H HN 0.205 nan 8.280 nan 0.000 0.501 157 R N 1.087 121.387 120.500 -0.334 0.000 2.346 157 R HA 0.132 4.471 4.340 -0.000 0.000 0.199 157 R C -0.200 176.115 176.300 0.024 0.000 1.015 157 R CA 0.148 56.188 56.100 -0.100 0.000 1.058 157 R CB 0.292 30.508 30.300 -0.139 0.000 0.921 157 R HN 0.112 nan 8.270 nan 0.000 0.475 158 V N 2.158 122.116 119.914 0.073 0.000 2.340 158 V HA 0.317 4.436 4.120 -0.000 0.000 0.277 158 V C -0.305 175.904 176.094 0.192 0.000 1.017 158 V CA -0.535 61.859 62.300 0.157 0.000 0.820 158 V CB 1.458 33.425 31.823 0.241 0.000 1.028 158 V HN 0.074 nan 8.190 nan 0.000 0.436 159 I N 3.600 124.257 120.570 0.144 0.000 2.354 159 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 159 I C 0.991 177.188 176.117 0.132 0.000 0.989 159 I CA -0.212 61.164 61.300 0.126 0.000 1.188 159 I CB 1.800 39.848 38.000 0.081 0.000 1.342 159 I HN 0.622 nan 8.210 nan 0.000 0.457 160 G N 2.489 111.380 108.800 0.151 0.000 2.400 160 G HA2 0.295 4.255 3.960 -0.000 0.000 0.301 160 G HA3 0.295 4.255 3.960 -0.000 0.000 0.301 160 G C 0.868 175.802 174.900 0.058 0.000 1.154 160 G CA -0.349 44.825 45.100 0.124 0.000 0.852 160 G HN 0.727 nan 8.290 nan 0.000 0.511 161 S N 1.216 116.925 115.700 0.016 0.000 2.474 161 S HA 0.115 4.585 4.470 -0.000 0.000 0.235 161 S C 2.024 176.570 174.600 -0.089 0.000 0.997 161 S CA 0.805 58.982 58.200 -0.039 0.000 0.949 161 S CB -0.740 62.426 63.200 -0.056 0.000 0.766 161 S HN 2.009 nan 8.310 nan 0.000 0.517 162 G N 1.034 109.781 108.800 -0.088 0.000 2.660 162 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.338 162 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.338 162 G C 0.717 175.505 174.900 -0.187 0.000 1.336 162 G CA 0.579 45.627 45.100 -0.088 0.000 0.990 162 G HN 0.819 nan 8.290 nan 0.000 0.537 163 C N 1.402 120.695 119.300 -0.011 0.000 2.778 163 C HA 0.320 4.780 4.460 -0.000 0.000 0.294 163 C C 2.232 177.275 174.990 0.089 0.000 1.331 163 C CA 0.292 59.350 59.018 0.067 0.000 1.741 163 C CB -1.861 25.951 27.740 0.121 0.000 2.106 163 C HN 0.714 nan 8.230 nan 0.000 0.603 164 N N 1.389 120.126 118.700 0.061 0.000 2.061 164 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 164 N C 1.747 177.295 175.510 0.063 0.000 1.030 164 N CA 1.374 54.474 53.050 0.084 0.000 0.856 164 N CB -0.050 38.459 38.487 0.036 0.000 1.023 164 N HN 0.458 nan 8.380 nan 0.000 0.424 165 L N 1.477 122.718 121.223 0.030 0.000 2.093 165 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 165 L C 1.246 178.188 176.870 0.120 0.000 1.085 165 L CA 1.816 56.694 54.840 0.064 0.000 0.755 165 L CB -0.705 41.387 42.059 0.055 0.000 0.904 165 L HN 0.077 nan 8.230 nan 0.000 0.435 166 D N -1.028 119.468 120.400 0.161 0.000 2.097 166 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 166 D C 2.234 178.640 176.300 0.177 0.000 0.984 166 D CA 1.528 55.639 54.000 0.185 0.000 0.826 166 D CB -0.221 40.696 40.800 0.195 0.000 0.973 166 D HN 0.250 nan 8.370 nan 0.000 0.460 167 S N 0.054 115.838 115.700 0.139 0.000 2.419 167 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 167 S C 2.017 176.685 174.600 0.113 0.000 1.016 167 S CA 0.884 59.170 58.200 0.144 0.000 0.974 167 S CB -0.228 62.983 63.200 0.017 0.000 0.786 167 S HN 0.362 nan 8.310 nan 0.000 0.492 168 A N 1.790 124.658 122.820 0.080 0.000 2.014 168 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 168 A C 2.140 179.780 177.584 0.092 0.000 1.163 168 A CA 0.798 52.866 52.037 0.052 0.000 0.652 168 A CB -0.261 18.763 19.000 0.040 0.000 0.808 168 A HN 0.408 nan 8.150 nan 0.000 0.449 169 R N -1.827 118.760 120.500 0.144 0.000 2.057 169 R HA -0.030 4.310 4.340 -0.000 0.000 0.229 169 R C 1.946 178.411 176.300 0.275 0.000 1.136 169 R CA 1.415 57.636 56.100 0.202 0.000 0.952 169 R CB -0.602 29.814 30.300 0.194 0.000 0.848 169 R HN 0.513 nan 8.270 nan 0.000 0.430 170 F N 2.070 122.084 119.950 0.107 0.000 2.307 170 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 170 F C 1.859 177.711 175.800 0.087 0.000 1.076 170 F CA 1.336 59.400 58.000 0.106 0.000 1.383 170 F CB 0.018 39.050 39.000 0.053 0.000 1.055 170 F HN -0.162 nan 8.300 nan 0.000 0.526 171 R N -2.118 118.351 120.500 -0.052 0.000 2.189 171 R HA -0.070 4.270 4.340 -0.000 0.000 0.203 171 R C 1.902 178.144 176.300 -0.097 0.000 1.012 171 R CA 0.718 56.708 56.100 -0.185 0.000 1.015 171 R CB -0.483 29.731 30.300 -0.143 0.000 0.938 171 R HN 0.395 nan 8.270 nan 0.000 0.472 172 Y N 1.154 121.381 120.300 -0.122 0.000 2.263 172 Y HA -0.062 4.488 4.550 0.000 0.000 0.292 172 Y C 1.678 177.528 175.900 -0.083 0.000 1.130 172 Y CA 1.205 59.241 58.100 -0.107 0.000 1.179 172 Y CB -0.066 38.353 38.460 -0.067 0.000 0.998 172 Y HN -0.097 nan 8.280 nan 0.000 0.532 173 L N 0.118 121.268 121.223 -0.122 0.000 2.056 173 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 173 L C 2.783 179.512 176.870 -0.234 0.000 1.078 173 L CA 1.972 56.692 54.840 -0.200 0.000 0.749 173 L CB -0.628 41.448 42.059 0.027 0.000 0.901 173 L HN 0.422 nan 8.230 nan 0.000 0.433 174 M N -0.566 118.909 119.600 -0.209 0.000 2.175 174 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 174 M C 2.325 178.546 176.300 -0.132 0.000 1.063 174 M CA 1.911 57.137 55.300 -0.123 0.000 1.119 174 M CB -0.485 32.068 32.600 -0.078 0.000 1.377 174 M HN 0.078 nan 8.290 nan 0.000 0.415 175 A N 0.496 123.203 122.820 -0.187 0.000 1.997 175 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 175 A C 1.928 179.385 177.584 -0.213 0.000 1.172 175 A CA 2.364 54.292 52.037 -0.181 0.000 0.645 175 A CB -0.888 17.997 19.000 -0.193 0.000 0.813 175 A HN 0.706 nan 8.150 nan 0.000 0.454 176 E N -0.462 119.545 120.200 -0.322 0.000 2.072 176 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 176 E C 1.989 178.483 176.600 -0.177 0.000 0.982 176 E CA 1.363 57.594 56.400 -0.282 0.000 0.803 176 E CB -0.136 29.337 29.700 -0.379 0.000 0.755 176 E HN 0.560 nan 8.360 nan 0.000 0.453 177 K N -0.612 119.683 120.400 -0.175 0.000 2.209 177 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 177 K C 1.507 178.058 176.600 -0.082 0.000 1.048 177 K CA 0.844 57.045 56.287 -0.143 0.000 0.940 177 K CB 0.133 32.513 32.500 -0.200 0.000 0.729 177 K HN 0.158 nan 8.250 nan 0.000 0.451 178 L N -2.147 119.038 121.223 -0.062 0.000 2.642 178 L HA 0.210 4.550 4.340 -0.000 0.000 0.233 178 L C 0.799 177.653 176.870 -0.027 0.000 1.077 178 L CA 0.355 55.181 54.840 -0.022 0.000 0.879 178 L CB 0.589 42.649 42.059 0.002 0.000 1.151 178 L HN 0.388 nan 8.230 nan 0.000 0.495 179 G N 2.199 110.970 108.800 -0.048 0.000 2.212 179 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.255 179 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.255 179 G C 0.023 174.916 174.900 -0.010 0.000 1.062 179 G CA 0.628 45.708 45.100 -0.034 0.000 0.815 179 G HN 0.449 nan 8.290 nan 0.000 0.497 180 I N -4.278 116.285 120.570 -0.011 0.000 3.206 180 I HA 0.831 5.001 4.170 -0.000 0.000 0.313 180 I C 0.456 176.602 176.117 0.048 0.000 1.103 180 I CA -1.914 59.400 61.300 0.023 0.000 0.985 180 I CB 1.309 39.318 38.000 0.015 0.000 1.240 180 I HN 0.036 nan 8.210 nan 0.000 0.464 181 H N 2.282 121.335 119.070 -0.027 0.000 2.690 181 H HA 0.268 4.824 4.556 -0.000 0.000 0.365 181 H C -2.021 173.280 175.328 -0.045 0.000 1.142 181 H CA -0.779 55.258 56.048 -0.019 0.000 1.417 181 H CB 1.167 30.919 29.762 -0.017 0.000 1.446 181 H HN 0.333 nan 8.280 nan 0.000 0.599 182 P HA -0.232 nan 4.420 nan 0.000 0.215 182 P C 1.582 178.788 177.300 -0.157 0.000 1.157 182 P CA 2.328 65.296 63.100 -0.219 0.000 0.868 182 P CB -0.112 31.458 31.700 -0.215 0.000 0.788 183 S N -0.705 115.000 115.700 0.007 0.000 2.409 183 S HA -0.231 4.239 4.470 -0.000 0.000 0.237 183 S C 1.879 176.367 174.600 -0.188 0.000 1.060 183 S CA 2.268 60.476 58.200 0.014 0.000 1.052 183 S CB -1.718 61.603 63.200 0.201 0.000 0.871 183 S HN 0.115 nan 8.310 nan 0.000 0.465 184 S N 0.386 116.020 115.700 -0.109 0.000 2.558 184 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 184 S C 0.798 175.269 174.600 -0.213 0.000 0.975 184 S CA 0.072 58.191 58.200 -0.135 0.000 0.912 184 S CB -0.494 62.705 63.200 -0.001 0.000 0.776 184 S HN 0.643 nan 8.310 nan 0.000 0.526 185 C N 1.779 120.917 119.300 -0.270 0.000 2.520 185 C HA 0.598 5.058 4.460 -0.000 0.000 0.376 185 C C 0.341 175.027 174.990 -0.508 0.000 1.268 185 C CA -0.664 58.204 59.018 -0.251 0.000 2.414 185 C CB -0.286 27.336 27.740 -0.196 0.000 2.521 185 C HN 0.530 nan 8.230 nan 0.000 0.618 186 H N -0.988 118.027 119.070 -0.092 0.000 2.954 186 H HA 0.621 5.177 4.556 -0.000 0.000 0.361 186 H C -0.048 175.209 175.328 -0.118 0.000 1.122 186 H CA 0.385 56.358 56.048 -0.124 0.000 1.217 186 H CB 1.847 31.591 29.762 -0.031 0.000 1.776 186 H HN 1.106 nan 8.280 nan 0.000 0.533 187 G N 1.918 110.650 108.800 -0.114 0.000 2.174 187 G HA2 0.220 4.180 3.960 -0.000 0.000 0.312 187 G HA3 0.220 4.180 3.960 -0.000 0.000 0.312 187 G C -1.953 172.932 174.900 -0.024 0.000 1.663 187 G CA -1.006 44.137 45.100 0.073 0.000 0.920 187 G HN 0.351 nan 8.290 nan 0.000 0.664 188 W N 1.896 123.271 121.300 0.125 0.000 2.516 188 W HA 0.789 5.449 4.660 -0.000 0.000 0.343 188 W C -0.005 176.398 176.519 -0.192 0.000 1.094 188 W CA -0.947 56.404 57.345 0.009 0.000 1.250 188 W CB 1.622 31.060 29.460 -0.038 0.000 1.308 188 W HN 0.231 nan 8.180 nan 0.000 0.588 189 I N 3.709 124.298 120.570 0.032 0.000 2.466 189 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 189 I C -0.378 175.729 176.117 -0.016 0.000 1.026 189 I CA -1.212 59.968 61.300 -0.199 0.000 1.078 189 I CB 0.713 38.577 38.000 -0.227 0.000 1.249 189 I HN 0.315 nan 8.210 nan 0.000 0.429 190 L N 4.053 125.227 121.223 -0.081 0.000 2.256 190 L HA 0.996 5.336 4.340 -0.000 0.000 0.261 190 L C 0.727 177.579 176.870 -0.031 0.000 1.022 190 L CA -0.573 54.251 54.840 -0.028 0.000 0.828 190 L CB 2.034 44.043 42.059 -0.083 0.000 1.374 190 L HN 0.817 nan 8.230 nan 0.000 0.436 191 G N 0.288 109.084 108.800 -0.007 0.000 2.408 191 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 191 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 191 G C -0.720 174.216 174.900 0.059 0.000 1.186 191 G CA -0.353 44.750 45.100 0.005 0.000 1.139 191 G HN 0.709 nan 8.290 nan 0.000 0.563 192 E N -0.009 120.235 120.200 0.072 0.000 2.392 192 E HA 0.202 4.552 4.350 -0.000 0.000 0.264 192 E C 1.379 178.072 176.600 0.155 0.000 1.024 192 E CA 0.009 56.474 56.400 0.109 0.000 0.903 192 E CB 0.537 30.290 29.700 0.089 0.000 0.963 192 E HN 0.609 nan 8.360 nan 0.000 0.432 193 H N 3.557 122.660 119.070 0.055 0.000 2.289 193 H HA -0.101 4.455 4.556 -0.000 0.000 0.296 193 H C 1.184 176.542 175.328 0.050 0.000 1.091 193 H CA 2.005 58.082 56.048 0.049 0.000 1.274 193 H CB -0.589 29.197 29.762 0.040 0.000 1.364 193 H HN 0.616 nan 8.280 nan 0.000 0.490 194 G N -0.074 108.725 108.800 -0.001 0.000 2.326 194 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.232 194 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.232 194 G C 0.801 175.724 174.900 0.039 0.000 1.559 194 G CA 0.505 45.588 45.100 -0.027 0.000 1.031 194 G HN 0.549 nan 8.290 nan 0.000 0.498 195 D N -0.085 120.359 120.400 0.073 0.000 2.347 195 D HA -0.037 4.603 4.640 -0.000 0.000 0.213 195 D C 2.364 178.684 176.300 0.033 0.000 0.985 195 D CA 0.910 54.943 54.000 0.055 0.000 0.879 195 D CB -0.016 40.806 40.800 0.036 0.000 0.919 195 D HN 0.246 nan 8.370 nan 0.000 0.526 196 S N 0.762 116.492 115.700 0.049 0.000 2.607 196 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 196 S C 0.898 175.548 174.600 0.083 0.000 0.969 196 S CA -0.240 57.993 58.200 0.055 0.000 0.927 196 S CB -0.251 62.977 63.200 0.048 0.000 0.772 196 S HN 0.153 nan 8.310 nan 0.000 0.533 197 S N 2.124 117.892 115.700 0.112 0.000 2.599 197 S HA 0.163 4.633 4.470 -0.000 0.000 0.303 197 S C 0.108 174.829 174.600 0.201 0.000 1.267 197 S CA -0.556 57.732 58.200 0.147 0.000 1.055 197 S CB 0.125 63.453 63.200 0.213 0.000 0.790 197 S HN 0.194 nan 8.310 nan 0.000 0.500 198 V N 1.695 121.588 119.914 -0.035 0.000 2.427 198 V HA 0.645 4.765 4.120 -0.000 0.000 0.286 198 V C 0.399 176.130 176.094 -0.604 0.000 1.034 198 V CA -0.886 61.288 62.300 -0.211 0.000 0.893 198 V CB 1.088 32.800 31.823 -0.184 0.000 0.982 198 V HN 1.048 nan 8.190 nan 0.000 0.452 199 A N 4.472 126.622 122.820 -1.116 0.000 2.478 199 A HA 0.559 4.879 4.320 -0.000 0.000 0.327 199 A C 0.006 176.815 177.584 -1.291 0.000 1.431 199 A CA -0.441 50.721 52.037 -1.459 0.000 1.014 199 A CB 0.102 17.737 19.000 -2.275 0.000 1.143 199 A HN 0.784 nan 8.150 nan 0.000 0.532 200 V N 3.762 123.275 119.914 -0.669 0.000 2.459 200 V HA -0.135 3.985 4.120 -0.000 0.000 0.255 200 V C 0.790 176.711 176.094 -0.288 0.000 1.015 200 V CA 0.642 62.709 62.300 -0.388 0.000 1.163 200 V CB -1.561 30.164 31.823 -0.164 0.000 1.109 200 V HN 1.019 nan 8.190 nan 0.000 0.473 201 W N 2.041 123.312 121.300 -0.049 0.000 2.467 201 W HA -0.115 4.545 4.660 0.000 0.000 0.275 201 W C 2.432 178.921 176.519 -0.049 0.000 1.239 201 W CA 0.638 57.948 57.345 -0.060 0.000 1.266 201 W CB -0.720 28.684 29.460 -0.093 0.000 1.112 201 W HN 0.645 nan 8.180 nan 0.000 0.576 202 S N 1.014 116.814 115.700 0.167 0.000 2.401 202 S HA -0.305 4.165 4.470 -0.000 0.000 0.236 202 S C 2.124 176.777 174.600 0.088 0.000 1.058 202 S CA 1.723 59.979 58.200 0.094 0.000 1.151 202 S CB -1.590 61.642 63.200 0.053 0.000 1.049 202 S HN 0.418 nan 8.310 nan 0.000 0.432 203 G N 1.843 110.703 108.800 0.099 0.000 2.418 203 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.217 203 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.217 203 G C 0.562 175.564 174.900 0.170 0.000 1.158 203 G CA 0.545 45.738 45.100 0.154 0.000 0.771 203 G HN 0.502 nan 8.290 nan 0.000 0.545 204 V N 3.185 123.197 119.914 0.162 0.000 2.906 204 V HA -0.057 4.063 4.120 -0.000 0.000 0.265 204 V C 0.445 176.573 176.094 0.058 0.000 0.954 204 V CA 0.736 63.105 62.300 0.115 0.000 1.161 204 V CB -1.518 30.363 31.823 0.097 0.000 0.849 204 V HN 0.710 nan 8.190 nan 0.000 0.460 205 N N 3.521 122.278 118.700 0.094 0.000 2.629 205 N HA 0.679 5.419 4.740 -0.000 0.000 0.279 205 N C -1.567 174.017 175.510 0.123 0.000 1.344 205 N CA -0.805 52.296 53.050 0.084 0.000 0.789 205 N CB 2.878 41.411 38.487 0.077 0.000 1.508 205 N HN 0.157 nan 8.380 nan 0.000 0.516 206 V N 0.250 120.227 119.914 0.106 0.000 2.509 206 V HA 0.560 4.680 4.120 -0.000 0.000 0.289 206 V C 0.317 176.472 176.094 0.102 0.000 1.026 206 V CA -0.039 62.330 62.300 0.116 0.000 0.872 206 V CB 0.374 32.238 31.823 0.068 0.000 1.017 206 V HN 1.156 nan 8.190 nan 0.000 0.436 207 A N 3.623 126.521 122.820 0.130 0.000 2.925 207 A HA 0.105 4.425 4.320 -0.000 0.000 0.265 207 A C 1.860 179.474 177.584 0.051 0.000 1.419 207 A CA 1.610 53.696 52.037 0.081 0.000 0.807 207 A CB -1.493 17.544 19.000 0.061 0.000 1.043 207 A HN 2.634 nan 8.150 nan 0.000 0.600 208 G N -2.979 105.847 108.800 0.044 0.000 2.336 208 G HA2 0.018 3.978 3.960 -0.000 0.000 0.233 208 G HA3 0.018 3.978 3.960 -0.000 0.000 0.233 208 G C 1.245 176.162 174.900 0.028 0.000 1.053 208 G CA 0.971 46.084 45.100 0.022 0.000 0.625 208 G HN 2.298 nan 8.290 nan 0.000 0.511 209 V N 2.506 122.441 119.914 0.035 0.000 2.387 209 V HA 0.679 4.799 4.120 -0.000 0.000 0.260 209 V C 0.860 176.971 176.094 0.028 0.000 1.054 209 V CA 0.613 62.930 62.300 0.029 0.000 0.967 209 V CB 0.872 32.712 31.823 0.028 0.000 1.036 209 V HN 0.973 nan 8.190 nan 0.000 0.481 210 S N 5.635 121.348 115.700 0.021 0.000 2.546 210 S HA 0.193 4.663 4.470 -0.000 0.000 0.290 210 S C 0.972 175.569 174.600 -0.005 0.000 1.290 210 S CA -0.342 57.866 58.200 0.013 0.000 1.069 210 S CB 0.398 63.607 63.200 0.014 0.000 0.846 210 S HN 0.796 nan 8.310 nan 0.000 0.495 211 L N 4.111 125.311 121.223 -0.038 0.000 2.509 211 L HA 0.021 4.361 4.340 -0.000 0.000 0.222 211 L C 2.383 179.182 176.870 -0.118 0.000 1.123 211 L CA 0.454 55.247 54.840 -0.080 0.000 0.856 211 L CB -0.374 41.580 42.059 -0.175 0.000 0.985 211 L HN 0.756 nan 8.230 nan 0.000 0.456 212 Q N 0.881 120.629 119.800 -0.087 0.000 1.984 212 Q HA -0.171 4.169 4.340 -0.000 0.000 0.196 212 Q C 1.883 177.862 176.000 -0.035 0.000 0.975 212 Q CA 1.319 57.078 55.803 -0.073 0.000 0.827 212 Q CB 0.171 28.892 28.738 -0.029 0.000 0.894 212 Q HN 0.391 nan 8.270 nan 0.000 0.438 213 E N 0.476 120.668 120.200 -0.013 0.000 2.136 213 E HA -0.269 4.081 4.350 -0.000 0.000 0.202 213 E C 2.026 178.625 176.600 -0.001 0.000 1.019 213 E CA 1.406 57.804 56.400 -0.004 0.000 0.819 213 E CB -0.252 29.450 29.700 0.003 0.000 0.739 213 E HN 0.246 nan 8.360 nan 0.000 0.458 214 L N 0.869 122.093 121.223 0.000 0.000 2.013 214 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 214 L C 0.630 177.509 176.870 0.015 0.000 1.073 214 L CA 1.551 56.399 54.840 0.014 0.000 0.753 214 L CB -0.080 41.990 42.059 0.019 0.000 0.890 214 L HN 0.042 nan 8.230 nan 0.000 0.432 215 N N -1.435 117.265 118.700 -0.001 0.000 2.607 215 N HA 0.258 4.998 4.740 -0.000 0.000 0.271 215 N C -2.361 173.127 175.510 -0.037 0.000 1.142 215 N CA -1.639 51.413 53.050 0.002 0.000 0.810 215 N CB 1.275 39.792 38.487 0.049 0.000 1.306 215 N HN -0.125 nan 8.380 nan 0.000 0.536 216 P HA 0.065 nan 4.420 nan 0.000 0.245 216 P C -0.518 176.754 177.300 -0.046 0.000 1.212 216 P CA 0.687 63.767 63.100 -0.033 0.000 0.774 216 P CB 0.210 31.902 31.700 -0.014 0.000 0.999 217 E N -0.274 119.896 120.200 -0.050 0.000 2.499 217 E HA 0.180 4.530 4.350 -0.000 0.000 0.207 217 E C 0.527 177.058 176.600 -0.116 0.000 1.034 217 E CA -0.412 55.952 56.400 -0.060 0.000 1.098 217 E CB -0.211 29.472 29.700 -0.028 0.000 1.148 217 E HN 0.238 nan 8.360 nan 0.000 0.447 218 M N 0.578 120.060 119.600 -0.197 0.000 2.217 218 M HA 0.204 4.684 4.480 -0.000 0.000 0.352 218 M C 0.799 176.684 176.300 -0.691 0.000 1.376 218 M CA 1.107 56.172 55.300 -0.393 0.000 1.107 218 M CB 0.208 32.502 32.600 -0.510 0.000 1.723 218 M HN 0.381 nan 8.290 nan 0.000 0.461 219 G N 2.678 111.046 108.800 -0.720 0.000 2.143 219 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 219 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 219 G C -0.018 174.717 174.900 -0.275 0.000 0.991 219 G CA 0.551 45.119 45.100 -0.886 0.000 0.689 219 G HN 1.049 nan 8.290 nan 0.000 0.522 220 T N -2.920 111.530 114.554 -0.172 0.000 2.880 220 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 220 T C 0.736 175.423 174.700 -0.021 0.000 0.990 220 T CA 0.066 62.133 62.100 -0.054 0.000 0.938 220 T CB 1.779 70.618 68.868 -0.047 0.000 1.206 220 T HN -0.009 nan 8.240 nan 0.000 0.573 221 D N 0.586 120.986 120.400 -0.000 0.000 1.719 221 D HA -0.056 4.584 4.640 -0.000 0.000 0.251 221 D C 0.484 176.782 176.300 -0.003 0.000 1.082 221 D CA 0.472 54.475 54.000 0.005 0.000 0.933 221 D CB -0.342 40.469 40.800 0.017 0.000 1.408 221 D HN 0.573 nan 8.370 nan 0.000 0.475 222 N N 0.896 119.595 118.700 -0.002 0.000 2.182 222 N HA -0.035 4.705 4.740 -0.000 0.000 0.283 222 N C -1.004 174.502 175.510 -0.005 0.000 1.380 222 N CA 0.729 53.776 53.050 -0.004 0.000 0.874 222 N CB -0.159 38.326 38.487 -0.003 0.000 1.190 222 N HN 0.290 nan 8.380 nan 0.000 0.494 223 D N -1.285 119.113 120.400 -0.004 0.000 2.570 223 D HA 0.347 4.987 4.640 -0.000 0.000 0.244 223 D C 0.701 177.004 176.300 0.006 0.000 1.178 223 D CA -0.699 53.304 54.000 0.005 0.000 0.881 223 D CB 0.411 41.219 40.800 0.013 0.000 1.453 223 D HN 0.146 nan 8.370 nan 0.000 0.447 224 S N 1.038 116.747 115.700 0.016 0.000 2.348 224 S HA -0.215 4.255 4.470 -0.000 0.000 0.221 224 S C 1.321 175.909 174.600 -0.020 0.000 1.033 224 S CA 1.232 59.434 58.200 0.004 0.000 1.010 224 S CB -0.605 62.605 63.200 0.016 0.000 0.891 224 S HN 0.604 nan 8.310 nan 0.000 0.442 225 E N 1.546 121.742 120.200 -0.008 0.000 2.435 225 E HA 0.212 4.562 4.350 -0.000 0.000 0.195 225 E C -0.382 176.057 176.600 -0.267 0.000 1.029 225 E CA -0.122 56.197 56.400 -0.135 0.000 0.865 225 E CB -0.312 29.322 29.700 -0.109 0.000 0.833 225 E HN 0.548 nan 8.360 nan 0.000 0.510 226 N N -0.450 118.178 118.700 -0.120 0.000 2.648 226 N HA -0.206 4.534 4.740 -0.000 0.000 0.265 226 N C -0.634 174.798 175.510 -0.131 0.000 1.100 226 N CA 0.255 53.246 53.050 -0.098 0.000 0.715 226 N CB -1.105 37.321 38.487 -0.101 0.000 0.881 226 N HN 0.363 nan 8.380 nan 0.000 0.548 227 W N 0.471 121.712 121.300 -0.098 0.000 2.576 227 W HA 0.078 4.738 4.660 -0.000 0.000 0.270 227 W C 2.186 178.729 176.519 0.040 0.000 1.255 227 W CA 0.458 57.740 57.345 -0.105 0.000 1.314 227 W CB 0.114 29.332 29.460 -0.404 0.000 1.101 227 W HN 0.159 nan 8.180 nan 0.000 0.595 228 K N 0.910 121.430 120.400 0.200 0.000 2.209 228 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 228 K C 1.558 178.311 176.600 0.255 0.000 1.048 228 K CA 1.238 57.705 56.287 0.300 0.000 0.940 228 K CB -0.335 32.271 32.500 0.177 0.000 0.729 228 K HN 0.184 nan 8.250 nan 0.000 0.451 229 E N -0.407 119.881 120.200 0.146 0.000 2.268 229 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 229 E C 1.635 178.327 176.600 0.153 0.000 0.995 229 E CA 0.688 57.146 56.400 0.096 0.000 0.836 229 E CB 0.248 29.956 29.700 0.013 0.000 0.763 229 E HN 0.016 nan 8.360 nan 0.000 0.491 230 V N 0.284 120.349 119.914 0.252 0.000 2.283 230 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 230 V C 2.282 178.671 176.094 0.490 0.000 1.039 230 V CA 1.954 64.477 62.300 0.372 0.000 1.016 230 V CB -0.563 31.565 31.823 0.509 0.000 0.650 230 V HN 0.327 nan 8.190 nan 0.000 0.449 231 H N 0.898 120.241 119.070 0.455 0.000 2.457 231 H HA -0.163 4.393 4.556 -0.000 0.000 0.297 231 H C 2.070 177.499 175.328 0.169 0.000 1.092 231 H CA 2.153 58.346 56.048 0.241 0.000 1.309 231 H CB -0.025 29.886 29.762 0.248 0.000 1.382 231 H HN 0.389 nan 8.280 nan 0.000 0.535 232 K N -0.001 120.474 120.400 0.125 0.000 2.044 232 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 232 K C 2.382 179.020 176.600 0.064 0.000 1.049 232 K CA 1.377 57.663 56.287 -0.001 0.000 0.945 232 K CB -0.494 32.022 32.500 0.027 0.000 0.724 232 K HN 0.287 nan 8.250 nan 0.000 0.440 233 M N 0.222 119.894 119.600 0.119 0.000 2.260 233 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 233 M C 1.551 177.944 176.300 0.156 0.000 1.066 233 M CA 1.222 56.600 55.300 0.130 0.000 1.082 233 M CB 0.051 32.733 32.600 0.137 0.000 1.388 233 M HN 0.036 nan 8.290 nan 0.000 0.419 234 V N -1.202 118.831 119.914 0.198 0.000 2.591 234 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 234 V C 2.030 178.207 176.094 0.138 0.000 1.053 234 V CA 1.020 63.444 62.300 0.207 0.000 1.068 234 V CB -0.219 31.778 31.823 0.290 0.000 0.689 234 V HN 0.271 nan 8.190 nan 0.000 0.462 235 V N -0.267 119.706 119.914 0.098 0.000 2.273 235 V HA -0.116 4.004 4.120 -0.000 0.000 0.242 235 V C 2.546 178.776 176.094 0.226 0.000 1.035 235 V CA 1.481 63.839 62.300 0.097 0.000 1.013 235 V CB -0.643 31.181 31.823 0.003 0.000 0.652 235 V HN 0.481 nan 8.190 nan 0.000 0.452 236 E N 0.432 120.766 120.200 0.222 0.000 2.169 236 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 236 E C 2.292 179.055 176.600 0.272 0.000 1.016 236 E CA 1.621 58.213 56.400 0.319 0.000 0.817 236 E CB -0.856 28.933 29.700 0.150 0.000 0.736 236 E HN 0.512 nan 8.360 nan 0.000 0.462 237 S N 0.680 116.456 115.700 0.127 0.000 2.427 237 S HA -0.351 4.119 4.470 -0.000 0.000 0.261 237 S C 1.995 176.577 174.600 -0.030 0.000 1.091 237 S CA 2.384 60.615 58.200 0.052 0.000 1.251 237 S CB -0.527 62.698 63.200 0.041 0.000 1.160 237 S HN 0.570 nan 8.310 nan 0.000 0.436 238 A N 0.078 122.778 122.820 -0.200 0.000 1.883 238 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 238 A C 1.869 179.299 177.584 -0.256 0.000 1.186 238 A CA 2.041 53.891 52.037 -0.312 0.000 0.624 238 A CB -1.214 17.460 19.000 -0.542 0.000 0.822 238 A HN 0.686 nan 8.150 nan 0.000 0.444 239 Y N 0.037 120.326 120.300 -0.017 0.000 2.081 239 Y HA -0.259 4.291 4.550 -0.000 0.000 0.280 239 Y C 2.658 178.552 175.900 -0.011 0.000 1.163 239 Y CA 1.345 59.436 58.100 -0.014 0.000 1.135 239 Y CB -0.445 38.005 38.460 -0.016 0.000 0.970 239 Y HN 0.207 nan 8.280 nan 0.000 0.498 240 E N 0.105 120.397 120.200 0.154 0.000 2.085 240 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 240 E C 2.391 179.011 176.600 0.033 0.000 0.994 240 E CA 1.221 57.670 56.400 0.081 0.000 0.801 240 E CB -0.611 29.132 29.700 0.071 0.000 0.743 240 E HN 0.334 nan 8.360 nan 0.000 0.453 241 V N 0.848 120.766 119.914 0.006 0.000 2.346 241 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 241 V C 2.425 178.479 176.094 -0.067 0.000 1.037 241 V CA 1.028 63.308 62.300 -0.032 0.000 1.029 241 V CB -0.348 31.449 31.823 -0.042 0.000 0.663 241 V HN 0.164 nan 8.190 nan 0.000 0.454 242 I N 0.356 120.891 120.570 -0.058 0.000 2.151 242 I HA -0.344 3.826 4.170 -0.000 0.000 0.243 242 I C 2.607 178.707 176.117 -0.028 0.000 1.080 242 I CA 2.197 63.466 61.300 -0.052 0.000 1.339 242 I CB -0.303 37.691 38.000 -0.011 0.000 1.039 242 I HN 0.300 nan 8.210 nan 0.000 0.409 243 K N 1.015 121.419 120.400 0.007 0.000 2.160 243 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 243 K C 1.890 178.487 176.600 -0.005 0.000 1.047 243 K CA 1.644 57.941 56.287 0.016 0.000 0.930 243 K CB -0.130 32.391 32.500 0.035 0.000 0.720 243 K HN 0.310 nan 8.250 nan 0.000 0.450 244 L N -0.080 121.129 121.223 -0.024 0.000 2.307 244 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 244 L C 1.709 178.542 176.870 -0.061 0.000 1.099 244 L CA 0.998 55.819 54.840 -0.032 0.000 0.816 244 L CB 0.120 42.163 42.059 -0.026 0.000 0.952 244 L HN 0.247 nan 8.230 nan 0.000 0.455 245 K N -2.139 118.191 120.400 -0.118 0.000 2.608 245 K HA 0.364 4.684 4.320 -0.000 0.000 0.209 245 K C 0.933 177.340 176.600 -0.320 0.000 1.369 245 K CA 0.424 56.581 56.287 -0.217 0.000 1.029 245 K CB 0.847 33.160 32.500 -0.311 0.000 1.139 245 K HN -0.053 nan 8.250 nan 0.000 0.623 246 G N 0.741 109.449 108.800 -0.154 0.000 2.195 246 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 246 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 246 G C -0.191 174.805 174.900 0.160 0.000 0.984 246 G CA 0.719 45.841 45.100 0.037 0.000 0.633 246 G HN 0.627 nan 8.290 nan 0.000 0.525 247 Y N -2.617 117.664 120.300 -0.033 0.000 2.851 247 Y HA 0.588 5.138 4.550 -0.000 0.000 0.359 247 Y C -0.227 175.630 175.900 -0.072 0.000 1.231 247 Y CA -0.827 57.237 58.100 -0.060 0.000 1.106 247 Y CB 0.088 38.498 38.460 -0.083 0.000 1.409 247 Y HN 0.734 nan 8.280 nan 0.000 0.454 248 T N -0.689 113.908 114.554 0.071 0.000 2.912 248 T HA 0.612 4.962 4.350 -0.000 0.000 0.288 248 T C -0.361 174.370 174.700 0.052 0.000 1.030 248 T CA 0.027 62.127 62.100 0.001 0.000 1.020 248 T CB 2.101 70.962 68.868 -0.012 0.000 1.056 248 T HN 1.089 nan 8.240 nan 0.000 0.480 249 N N -0.198 118.441 118.700 -0.102 0.000 2.406 249 N HA 0.010 4.750 4.740 -0.000 0.000 0.271 249 N C 0.997 176.368 175.510 -0.233 0.000 0.917 249 N CA -0.174 52.726 53.050 -0.250 0.000 0.905 249 N CB -0.500 37.718 38.487 -0.448 0.000 1.767 249 N HN 0.670 nan 8.380 nan 0.000 0.863 250 W N 2.355 123.697 121.300 0.070 0.000 2.329 250 W HA 0.166 4.826 4.660 -0.000 0.000 0.324 250 W C 2.794 179.323 176.519 0.017 0.000 1.222 250 W CA 1.846 59.212 57.345 0.036 0.000 1.270 250 W CB -0.727 28.746 29.460 0.021 0.000 1.167 250 W HN 0.259 nan 8.180 nan 0.000 0.467 251 A N 0.198 123.148 122.820 0.217 0.000 1.948 251 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 251 A C 1.950 179.582 177.584 0.080 0.000 1.177 251 A CA 2.109 54.214 52.037 0.113 0.000 0.636 251 A CB -0.917 18.121 19.000 0.062 0.000 0.815 251 A HN 0.326 nan 8.150 nan 0.000 0.449 252 I N 0.038 120.643 120.570 0.059 0.000 2.353 252 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 252 I C 2.293 178.432 176.117 0.037 0.000 1.119 252 I CA 1.385 62.706 61.300 0.035 0.000 1.417 252 I CB -1.026 36.987 38.000 0.023 0.000 1.078 252 I HN 0.196 nan 8.210 nan 0.000 0.421 253 G N 0.648 109.478 108.800 0.050 0.000 2.450 253 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 253 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 253 G C 1.686 176.640 174.900 0.089 0.000 1.130 253 G CA 1.153 46.295 45.100 0.071 0.000 0.760 253 G HN 0.470 nan 8.290 nan 0.000 0.557 254 L N 1.118 122.403 121.223 0.103 0.000 2.072 254 L HA -0.062 4.278 4.340 -0.000 0.000 0.205 254 L C 3.294 180.193 176.870 0.049 0.000 1.079 254 L CA 1.436 56.325 54.840 0.081 0.000 0.752 254 L CB -0.410 41.698 42.059 0.081 0.000 0.906 254 L HN 0.319 nan 8.230 nan 0.000 0.436 255 S N -0.605 115.117 115.700 0.035 0.000 2.335 255 S HA -0.129 4.341 4.470 -0.000 0.000 0.217 255 S C 1.998 176.586 174.600 -0.020 0.000 1.032 255 S CA 0.874 59.078 58.200 0.008 0.000 0.985 255 S CB -0.916 62.286 63.200 0.004 0.000 0.896 255 S HN 0.112 nan 8.310 nan 0.000 0.445 256 V N 3.171 123.078 119.914 -0.012 0.000 2.257 256 V HA -0.360 3.760 4.120 -0.000 0.000 0.257 256 V C 2.987 179.071 176.094 -0.015 0.000 1.077 256 V CA 2.246 64.536 62.300 -0.016 0.000 1.063 256 V CB -1.569 30.256 31.823 0.003 0.000 0.664 256 V HN 0.678 nan 8.190 nan 0.000 0.450 257 A N -0.363 122.462 122.820 0.009 0.000 1.969 257 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 257 A C 2.019 179.612 177.584 0.014 0.000 1.169 257 A CA 1.960 54.009 52.037 0.019 0.000 0.635 257 A CB -0.648 18.376 19.000 0.039 0.000 0.810 257 A HN 0.683 nan 8.150 nan 0.000 0.445 258 D N 0.078 120.483 120.400 0.010 0.000 2.144 258 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 258 D C 1.782 178.071 176.300 -0.019 0.000 0.984 258 D CA 1.282 55.301 54.000 0.032 0.000 0.834 258 D CB -0.237 40.602 40.800 0.066 0.000 0.955 258 D HN 0.446 nan 8.370 nan 0.000 0.465 259 L N 0.122 121.239 121.223 -0.178 0.000 2.046 259 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 259 L C 2.650 179.474 176.870 -0.077 0.000 1.077 259 L CA 0.796 55.456 54.840 -0.300 0.000 0.747 259 L CB -0.528 41.362 42.059 -0.282 0.000 0.896 259 L HN 0.156 nan 8.230 nan 0.000 0.432 260 I N -0.315 120.238 120.570 -0.028 0.000 2.226 260 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 260 I C 2.610 178.747 176.117 0.034 0.000 1.100 260 I CA 1.214 62.520 61.300 0.011 0.000 1.374 260 I CB -0.403 37.607 38.000 0.016 0.000 1.057 260 I HN 0.370 nan 8.210 nan 0.000 0.413 261 E N 0.863 121.088 120.200 0.042 0.000 2.086 261 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 261 E C 2.289 178.935 176.600 0.077 0.000 1.027 261 E CA 2.101 58.537 56.400 0.061 0.000 0.830 261 E CB 0.030 29.774 29.700 0.073 0.000 0.751 261 E HN 0.385 nan 8.360 nan 0.000 0.456 262 S N -0.136 115.629 115.700 0.109 0.000 2.402 262 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 262 S C 1.864 176.528 174.600 0.106 0.000 1.021 262 S CA 0.887 59.175 58.200 0.147 0.000 0.974 262 S CB -0.044 63.335 63.200 0.298 0.000 0.800 262 S HN 0.246 nan 8.310 nan 0.000 0.484 263 M N 0.619 120.269 119.600 0.082 0.000 2.073 263 M HA 0.031 4.511 4.480 -0.000 0.000 0.259 263 M C 1.997 178.330 176.300 0.056 0.000 1.079 263 M CA 1.414 56.755 55.300 0.067 0.000 1.131 263 M CB -0.609 32.025 32.600 0.057 0.000 1.316 263 M HN 0.228 nan 8.290 nan 0.000 0.415 264 L N -0.147 121.106 121.223 0.050 0.000 2.131 264 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 264 L C 2.175 179.070 176.870 0.042 0.000 1.092 264 L CA 1.170 56.036 54.840 0.043 0.000 0.759 264 L CB -0.510 41.572 42.059 0.038 0.000 0.903 264 L HN 0.279 nan 8.230 nan 0.000 0.435 265 K N -0.230 120.198 120.400 0.046 0.000 2.426 265 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 265 K C 0.247 176.873 176.600 0.043 0.000 1.028 265 K CA 0.082 56.395 56.287 0.043 0.000 1.047 265 K CB -0.007 32.521 32.500 0.046 0.000 0.821 265 K HN 0.298 nan 8.250 nan 0.000 0.513 266 N N 0.881 119.610 118.700 0.048 0.000 2.783 266 N HA -0.160 4.580 4.740 -0.000 0.000 0.247 266 N C 0.280 175.816 175.510 0.043 0.000 1.089 266 N CA -0.201 52.875 53.050 0.044 0.000 0.690 266 N CB -0.904 37.604 38.487 0.034 0.000 0.991 266 N HN 0.149 nan 8.380 nan 0.000 0.552 267 L N -0.717 120.538 121.223 0.055 0.000 2.375 267 L HA 0.141 4.481 4.340 -0.000 0.000 0.215 267 L C 1.011 177.906 176.870 0.042 0.000 1.108 267 L CA 0.303 55.172 54.840 0.049 0.000 0.830 267 L CB -0.099 41.995 42.059 0.059 0.000 0.959 267 L HN 0.204 nan 8.230 nan 0.000 0.457 268 S N 1.095 116.826 115.700 0.051 0.000 3.527 268 S HA -0.144 4.326 4.470 -0.000 0.000 0.409 268 S C 0.255 174.872 174.600 0.028 0.000 0.900 268 S CA 0.502 58.726 58.200 0.040 0.000 1.320 268 S CB -0.765 62.448 63.200 0.022 0.000 0.915 268 S HN 0.430 nan 8.310 nan 0.000 0.575 269 R N 0.150 120.667 120.500 0.029 0.000 2.856 269 R HA 0.733 5.073 4.340 -0.000 0.000 0.258 269 R C -0.052 176.195 176.300 -0.089 0.000 1.066 269 R CA -0.929 55.144 56.100 -0.044 0.000 1.045 269 R CB 0.987 31.223 30.300 -0.107 0.000 1.178 269 R HN 0.346 nan 8.270 nan 0.000 0.499 270 I N 1.720 122.223 120.570 -0.112 0.000 2.330 270 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 270 I C -0.641 175.495 176.117 0.031 0.000 1.001 270 I CA -0.256 61.048 61.300 0.006 0.000 1.193 270 I CB 0.939 38.979 38.000 0.066 0.000 1.345 270 I HN 0.435 nan 8.210 nan 0.000 0.461 271 H N 6.531 125.751 119.070 0.251 0.000 2.621 271 H HA 0.404 4.960 4.556 0.000 0.000 0.360 271 H C -2.199 173.325 175.328 0.327 0.000 1.163 271 H CA -1.997 54.230 56.048 0.297 0.000 1.194 271 H CB 1.557 31.416 29.762 0.162 0.000 1.649 271 H HN 0.299 nan 8.280 nan 0.000 0.532 272 P HA 0.029 nan 4.420 nan 0.000 0.208 272 P C -0.232 177.199 177.300 0.217 0.000 1.837 272 P CA -0.336 62.992 63.100 0.380 0.000 0.953 272 P CB -0.399 31.630 31.700 0.548 0.000 1.870 273 V N -1.398 118.624 119.914 0.180 0.000 3.441 273 V HA 0.434 4.554 4.120 -0.000 0.000 0.300 273 V C 0.745 176.882 176.094 0.071 0.000 1.091 273 V CA -0.620 61.739 62.300 0.097 0.000 1.099 273 V CB 0.389 32.255 31.823 0.073 0.000 1.138 273 V HN 0.323 nan 8.190 nan 0.000 0.471 274 S N 0.667 116.409 115.700 0.069 0.000 2.562 274 S HA 0.627 5.097 4.470 -0.000 0.000 0.275 274 S C -0.246 174.374 174.600 0.033 0.000 1.281 274 S CA 0.288 58.535 58.200 0.077 0.000 1.045 274 S CB 1.032 64.319 63.200 0.145 0.000 0.962 274 S HN 1.555 nan 8.310 nan 0.000 0.503 275 T N 4.091 118.573 114.554 -0.120 0.000 2.885 275 T HA 0.296 4.646 4.350 -0.000 0.000 0.322 275 T C -0.801 173.442 174.700 -0.762 0.000 1.387 275 T CA -0.716 61.144 62.100 -0.399 0.000 1.041 275 T CB 1.114 69.844 68.868 -0.229 0.000 1.287 275 T HN 0.774 nan 8.240 nan 0.000 0.491 276 M N 4.796 123.588 119.600 -1.347 0.000 2.574 276 M HA 0.128 4.608 4.480 -0.000 0.000 0.349 276 M C 1.070 177.082 176.300 -0.481 0.000 1.735 276 M CA 0.229 54.834 55.300 -1.159 0.000 1.178 276 M CB -0.174 31.733 32.600 -1.155 0.000 2.070 276 M HN 0.612 nan 8.290 nan 0.000 0.460 277 V N 3.571 123.317 119.914 -0.279 0.000 3.252 277 V HA 0.248 4.368 4.120 -0.000 0.000 0.350 277 V C 0.506 176.536 176.094 -0.107 0.000 1.329 277 V CA -0.422 61.794 62.300 -0.140 0.000 1.258 277 V CB -0.784 31.012 31.823 -0.044 0.000 1.208 277 V HN 0.783 nan 8.190 nan 0.000 0.462 278 K N 0.814 121.135 120.400 -0.131 0.000 2.322 278 K HA 0.564 4.884 4.320 -0.000 0.000 0.283 278 K C 1.184 177.722 176.600 -0.103 0.000 1.042 278 K CA 0.935 57.157 56.287 -0.108 0.000 0.958 278 K CB 0.618 33.064 32.500 -0.089 0.000 0.984 278 K HN 0.598 nan 8.250 nan 0.000 0.473 279 G N 3.467 112.208 108.800 -0.099 0.000 2.436 279 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.204 279 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.204 279 G C -0.135 174.686 174.900 -0.131 0.000 1.026 279 G CA -0.100 44.935 45.100 -0.107 0.000 0.658 279 G HN 0.524 nan 8.290 nan 0.000 0.499 280 M N 0.457 119.983 119.600 -0.124 0.000 2.129 280 M HA 0.533 5.013 4.480 -0.000 0.000 0.348 280 M C 0.203 176.469 176.300 -0.055 0.000 1.116 280 M CA -0.663 54.503 55.300 -0.224 0.000 1.022 280 M CB 0.736 33.240 32.600 -0.159 0.000 1.599 280 M HN 0.482 nan 8.290 nan 0.000 0.449 281 Y N 0.980 121.239 120.300 -0.069 0.000 3.689 281 Y HA -0.234 4.316 4.550 -0.000 0.000 0.221 281 Y C 1.162 177.029 175.900 -0.055 0.000 1.247 281 Y CA 1.006 59.071 58.100 -0.058 0.000 1.671 281 Y CB -2.591 35.835 38.460 -0.056 0.000 1.521 281 Y HN 1.131 nan 8.280 nan 0.000 0.632 282 G N -0.850 107.963 108.800 0.022 0.000 2.217 282 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 282 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 282 G C 0.200 175.082 174.900 -0.030 0.000 0.990 282 G CA -0.153 44.945 45.100 -0.004 0.000 0.627 282 G HN 0.498 nan 8.290 nan 0.000 0.522 283 I N 1.900 122.455 120.570 -0.025 0.000 2.578 283 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 283 I C 1.525 177.561 176.117 -0.136 0.000 1.126 283 I CA 0.303 61.557 61.300 -0.077 0.000 1.380 283 I CB 0.672 38.643 38.000 -0.049 0.000 1.408 283 I HN 0.202 nan 8.210 nan 0.000 0.532 284 E N 4.460 124.548 120.200 -0.188 0.000 2.442 284 E HA -0.011 4.339 4.350 -0.000 0.000 0.195 284 E C -0.244 176.167 176.600 -0.316 0.000 1.030 284 E CA 0.299 56.578 56.400 -0.202 0.000 0.869 284 E CB 0.208 29.786 29.700 -0.203 0.000 0.857 284 E HN 0.698 nan 8.360 nan 0.000 0.505 285 N N 0.169 118.562 118.700 -0.511 0.000 2.457 285 N HA 0.153 4.893 4.740 -0.000 0.000 0.290 285 N C -0.726 174.476 175.510 -0.513 0.000 1.232 285 N CA -0.637 51.906 53.050 -0.846 0.000 0.852 285 N CB 0.600 37.766 38.487 -2.203 0.000 1.313 285 N HN -0.178 nan 8.380 nan 0.000 0.522 286 E N 0.282 120.293 120.200 -0.314 0.000 1.842 286 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 286 E C -0.747 176.036 176.600 0.304 0.000 1.171 286 E CA -0.188 56.321 56.400 0.183 0.000 1.127 286 E CB 0.079 30.145 29.700 0.611 0.000 1.100 286 E HN 0.200 nan 8.360 nan 0.000 0.456 287 V N 3.219 123.215 119.914 0.136 0.000 2.472 287 V HA 0.291 4.411 4.120 -0.000 0.000 0.290 287 V C -0.158 176.095 176.094 0.265 0.000 1.037 287 V CA -0.587 61.837 62.300 0.206 0.000 0.908 287 V CB 0.714 32.587 31.823 0.083 0.000 0.985 287 V HN 0.346 nan 8.190 nan 0.000 0.454 288 F N 4.416 124.413 119.950 0.078 0.000 2.432 288 F HA 0.796 5.323 4.527 0.000 0.000 0.329 288 F C 0.222 176.051 175.800 0.047 0.000 1.076 288 F CA -0.722 57.318 58.000 0.066 0.000 1.018 288 F CB 1.306 40.379 39.000 0.122 0.000 1.201 288 F HN 0.190 nan 8.300 nan 0.000 0.489 289 L N 0.359 121.664 121.223 0.136 0.000 3.118 289 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 289 L C -1.297 175.594 176.870 0.034 0.000 0.984 289 L CA -0.439 54.446 54.840 0.074 0.000 1.013 289 L CB 2.121 44.196 42.059 0.028 0.000 1.521 289 L HN 0.392 nan 8.230 nan 0.000 0.400 290 S N 1.628 117.346 115.700 0.030 0.000 2.532 290 S HA 0.729 5.199 4.470 -0.000 0.000 0.318 290 S C -0.771 173.832 174.600 0.005 0.000 1.083 290 S CA -0.362 57.859 58.200 0.035 0.000 1.131 290 S CB 0.307 63.547 63.200 0.067 0.000 0.973 290 S HN 0.280 nan 8.310 nan 0.000 0.468 291 L N 4.201 125.414 121.223 -0.016 0.000 2.341 291 L HA 0.568 4.908 4.340 -0.000 0.000 0.267 291 L C -2.534 174.287 176.870 -0.082 0.000 1.009 291 L CA -2.804 52.001 54.840 -0.058 0.000 0.819 291 L CB 1.712 43.746 42.059 -0.042 0.000 1.323 291 L HN 0.291 nan 8.230 nan 0.000 0.425 292 P HA 0.069 nan 4.420 nan 0.000 0.261 292 P C -1.060 176.139 177.300 -0.169 0.000 1.203 292 P CA -0.041 62.855 63.100 -0.339 0.000 0.767 292 P CB 0.296 31.492 31.700 -0.840 0.000 0.785 293 C N 3.754 123.028 119.300 -0.045 0.000 2.973 293 C HA 0.564 5.024 4.460 -0.000 0.000 0.329 293 C C 0.177 175.186 174.990 0.032 0.000 1.327 293 C CA -0.615 58.394 59.018 -0.015 0.000 1.632 293 C CB 1.286 29.033 27.740 0.012 0.000 2.098 293 C HN 0.408 nan 8.230 nan 0.000 0.469 294 I N 1.678 122.265 120.570 0.028 0.000 2.377 294 I HA 0.468 4.638 4.170 -0.000 0.000 0.293 294 I C -0.673 175.493 176.117 0.082 0.000 0.987 294 I CA 0.041 61.369 61.300 0.046 0.000 1.185 294 I CB 0.788 38.794 38.000 0.011 0.000 1.341 294 I HN 0.335 nan 8.210 nan 0.000 0.455 295 L N 6.731 128.034 121.223 0.132 0.000 2.329 295 L HA 0.604 4.944 4.340 -0.000 0.000 0.279 295 L C -0.620 176.313 176.870 0.105 0.000 1.014 295 L CA -0.635 54.289 54.840 0.140 0.000 0.814 295 L CB 1.470 43.660 42.059 0.218 0.000 1.257 295 L HN 0.719 nan 8.230 nan 0.000 0.424 296 N N 1.058 119.807 118.700 0.081 0.000 3.522 296 N HA 0.412 5.152 4.740 -0.000 0.000 0.328 296 N C -0.012 175.535 175.510 0.062 0.000 1.623 296 N CA -0.286 52.802 53.050 0.064 0.000 0.812 296 N CB 0.807 39.319 38.487 0.042 0.000 2.008 296 N HN 0.371 nan 8.380 nan 0.000 0.601 297 A N -0.942 121.908 122.820 0.051 0.000 2.208 297 A HA 0.151 4.471 4.320 -0.000 0.000 0.209 297 A C 1.600 179.222 177.584 0.062 0.000 1.161 297 A CA 0.391 52.460 52.037 0.053 0.000 0.782 297 A CB -0.612 18.413 19.000 0.043 0.000 0.816 297 A HN 0.516 nan 8.150 nan 0.000 0.477 298 R N -1.235 119.303 120.500 0.063 0.000 2.276 298 R HA 0.263 4.603 4.340 -0.000 0.000 0.196 298 R C 1.414 177.811 176.300 0.161 0.000 0.961 298 R CA 0.605 56.761 56.100 0.093 0.000 1.024 298 R CB 0.029 30.348 30.300 0.032 0.000 0.940 298 R HN 0.605 nan 8.270 nan 0.000 0.480 299 G N 0.921 109.793 108.800 0.120 0.000 3.050 299 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 299 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 299 G C -1.204 173.764 174.900 0.113 0.000 1.521 299 G CA -0.298 44.878 45.100 0.126 0.000 1.090 299 G HN 0.134 nan 8.290 nan 0.000 0.556 300 L N 2.994 124.299 121.223 0.137 0.000 2.321 300 L HA 0.697 5.037 4.340 -0.000 0.000 0.272 300 L C 1.708 178.620 176.870 0.070 0.000 1.050 300 L CA 0.938 55.834 54.840 0.093 0.000 0.893 300 L CB 0.008 42.111 42.059 0.074 0.000 1.272 300 L HN 1.082 nan 8.230 nan 0.000 0.435 301 T N -0.829 113.733 114.554 0.013 0.000 3.081 301 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 301 T C 0.518 175.186 174.700 -0.052 0.000 1.100 301 T CA 0.452 62.518 62.100 -0.056 0.000 1.038 301 T CB -0.222 68.605 68.868 -0.069 0.000 0.962 301 T HN 0.700 nan 8.240 nan 0.000 0.516 302 S N -0.139 115.542 115.700 -0.033 0.000 2.556 302 S HA 0.581 5.051 4.470 -0.000 0.000 0.280 302 S C -1.296 173.273 174.600 -0.051 0.000 1.141 302 S CA -0.920 57.251 58.200 -0.048 0.000 0.883 302 S CB 1.472 64.642 63.200 -0.049 0.000 1.103 302 S HN 0.221 nan 8.310 nan 0.000 0.453 303 V N 3.137 123.010 119.914 -0.069 0.000 2.532 303 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 303 V C -0.106 175.934 176.094 -0.090 0.000 1.041 303 V CA -1.062 61.191 62.300 -0.079 0.000 0.926 303 V CB 1.314 33.087 31.823 -0.084 0.000 0.992 303 V HN 0.854 nan 8.190 nan 0.000 0.457 304 I N 2.933 123.435 120.570 -0.113 0.000 2.396 304 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 304 I C 0.451 176.503 176.117 -0.109 0.000 1.056 304 I CA -0.272 60.953 61.300 -0.125 0.000 1.365 304 I CB -0.264 37.625 38.000 -0.186 0.000 1.407 304 I HN 0.692 nan 8.210 nan 0.000 0.509 305 N N 6.399 125.038 118.700 -0.100 0.000 2.406 305 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 305 N C 0.004 175.474 175.510 -0.066 0.000 1.203 305 N CA -0.088 52.903 53.050 -0.100 0.000 0.945 305 N CB 0.572 38.984 38.487 -0.126 0.000 1.165 305 N HN 0.546 nan 8.380 nan 0.000 0.485 306 Q N 1.342 121.142 119.800 -0.000 0.000 2.212 306 Q HA 0.203 4.543 4.340 -0.000 0.000 0.238 306 Q C -0.112 175.916 176.000 0.047 0.000 0.955 306 Q CA -0.613 55.190 55.803 -0.000 0.000 0.906 306 Q CB 1.140 29.868 28.738 -0.017 0.000 1.215 306 Q HN 0.370 nan 8.270 nan 0.000 0.478 307 K N 2.338 122.748 120.400 0.017 0.000 2.459 307 K HA 0.303 4.623 4.320 -0.000 0.000 0.218 307 K C -1.234 175.386 176.600 0.032 0.000 1.067 307 K CA -0.107 56.195 56.287 0.024 0.000 1.045 307 K CB -0.194 32.307 32.500 0.002 0.000 1.623 307 K HN 0.453 nan 8.250 nan 0.000 0.509 308 L N 2.784 124.045 121.223 0.064 0.000 2.418 308 L HA 0.295 4.635 4.340 -0.000 0.000 0.265 308 L C 0.682 177.572 176.870 0.032 0.000 1.143 308 L CA -0.882 53.974 54.840 0.027 0.000 0.809 308 L CB 0.693 42.745 42.059 -0.011 0.000 1.124 308 L HN 0.390 nan 8.230 nan 0.000 0.456 309 K N 0.997 121.410 120.400 0.022 0.000 2.188 309 K HA -0.019 4.301 4.320 -0.000 0.000 0.246 309 K C 0.401 177.018 176.600 0.028 0.000 1.026 309 K CA -0.142 56.163 56.287 0.031 0.000 0.871 309 K CB 0.411 32.938 32.500 0.045 0.000 1.042 309 K HN 0.482 nan 8.250 nan 0.000 0.509 310 D N 0.927 121.346 120.400 0.031 0.000 2.084 310 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 310 D C 1.444 177.760 176.300 0.026 0.000 0.985 310 D CA 1.419 55.436 54.000 0.028 0.000 0.826 310 D CB -0.111 40.705 40.800 0.026 0.000 0.978 310 D HN 0.638 nan 8.370 nan 0.000 0.456 311 D N 0.908 121.329 120.400 0.035 0.000 2.104 311 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 311 D C 1.570 177.888 176.300 0.031 0.000 0.994 311 D CA 1.228 55.254 54.000 0.042 0.000 0.830 311 D CB -0.260 40.578 40.800 0.063 0.000 0.959 311 D HN 0.287 nan 8.370 nan 0.000 0.452 312 E N -0.232 119.982 120.200 0.023 0.000 2.130 312 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 312 E C 2.354 178.906 176.600 -0.081 0.000 0.998 312 E CA 1.108 57.490 56.400 -0.029 0.000 0.806 312 E CB 0.134 29.808 29.700 -0.043 0.000 0.738 312 E HN 0.215 nan 8.360 nan 0.000 0.459 313 V N 0.853 120.733 119.914 -0.057 0.000 2.548 313 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 313 V C 2.199 178.269 176.094 -0.040 0.000 1.055 313 V CA 1.454 63.712 62.300 -0.070 0.000 1.065 313 V CB -0.476 31.357 31.823 0.016 0.000 0.681 313 V HN 0.303 nan 8.190 nan 0.000 0.462 314 A N -0.480 122.334 122.820 -0.011 0.000 1.858 314 A HA -0.320 4.000 4.320 -0.000 0.000 0.216 314 A C 2.158 179.738 177.584 -0.007 0.000 1.190 314 A CA 2.191 54.230 52.037 0.003 0.000 0.617 314 A CB -0.614 18.396 19.000 0.016 0.000 0.827 314 A HN 0.500 nan 8.150 nan 0.000 0.443 315 Q N -1.003 118.790 119.800 -0.011 0.000 2.112 315 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 315 Q C 1.928 177.908 176.000 -0.033 0.000 0.987 315 Q CA 1.556 57.352 55.803 -0.011 0.000 0.858 315 Q CB -0.375 28.357 28.738 -0.009 0.000 0.905 315 Q HN 0.498 nan 8.270 nan 0.000 0.420 316 L N 0.399 121.571 121.223 -0.084 0.000 2.042 316 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 316 L C 2.060 178.906 176.870 -0.040 0.000 1.076 316 L CA 1.768 56.549 54.840 -0.099 0.000 0.749 316 L CB -1.020 40.909 42.059 -0.217 0.000 0.893 316 L HN 0.140 nan 8.230 nan 0.000 0.432 317 K N 0.322 120.707 120.400 -0.024 0.000 2.020 317 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 317 K C 2.030 178.640 176.600 0.017 0.000 1.050 317 K CA 1.389 57.678 56.287 0.004 0.000 0.929 317 K CB -0.274 32.232 32.500 0.011 0.000 0.714 317 K HN 0.339 nan 8.250 nan 0.000 0.443 318 K N 0.038 120.448 120.400 0.016 0.000 1.990 318 K HA -0.186 4.134 4.320 -0.000 0.000 0.225 318 K C 2.343 178.963 176.600 0.033 0.000 1.053 318 K CA 2.078 58.380 56.287 0.026 0.000 0.982 318 K CB -0.598 31.920 32.500 0.030 0.000 0.734 318 K HN 0.024 nan 8.250 nan 0.000 0.448 319 S N 0.178 115.894 115.700 0.027 0.000 2.378 319 S HA -0.254 4.216 4.470 -0.000 0.000 0.229 319 S C 1.993 176.624 174.600 0.052 0.000 1.052 319 S CA 1.666 59.888 58.200 0.036 0.000 1.084 319 S CB -0.379 62.835 63.200 0.024 0.000 0.950 319 S HN 0.504 nan 8.310 nan 0.000 0.440 320 A N 0.302 123.148 122.820 0.044 0.000 2.172 320 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 320 A C 1.652 179.305 177.584 0.115 0.000 1.154 320 A CA 1.393 53.470 52.037 0.066 0.000 0.701 320 A CB -0.255 18.763 19.000 0.031 0.000 0.789 320 A HN 0.528 nan 8.150 nan 0.000 0.465 321 D N -1.376 119.086 120.400 0.104 0.000 2.392 321 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 321 D C 1.629 178.004 176.300 0.125 0.000 1.046 321 D CA 1.277 55.364 54.000 0.146 0.000 0.865 321 D CB 0.209 41.070 40.800 0.102 0.000 0.969 321 D HN 0.519 nan 8.370 nan 0.000 0.509 322 T N 0.760 115.364 114.554 0.083 0.000 2.809 322 T HA -0.003 4.347 4.350 -0.000 0.000 0.260 322 T C 2.372 177.103 174.700 0.052 0.000 1.039 322 T CA 0.357 62.489 62.100 0.054 0.000 1.141 322 T CB -0.314 68.579 68.868 0.041 0.000 0.869 322 T HN 0.059 nan 8.240 nan 0.000 0.437 323 L N -0.313 120.956 121.223 0.076 0.000 2.012 323 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 323 L C 2.637 179.549 176.870 0.070 0.000 1.073 323 L CA 1.627 56.508 54.840 0.069 0.000 0.748 323 L CB -0.607 41.511 42.059 0.098 0.000 0.891 323 L HN 0.494 nan 8.230 nan 0.000 0.431 324 W N 1.343 122.610 121.300 -0.055 0.000 2.465 324 W HA -0.204 4.456 4.660 0.000 0.000 0.268 324 W C 1.966 178.449 176.519 -0.060 0.000 1.242 324 W CA 1.241 58.539 57.345 -0.078 0.000 1.248 324 W CB 0.035 29.464 29.460 -0.051 0.000 1.118 324 W HN 0.285 nan 8.180 nan 0.000 0.587 325 D N 0.888 121.228 120.400 -0.100 0.000 2.123 325 D HA -0.174 4.466 4.640 -0.000 0.000 0.200 325 D C 2.172 178.337 176.300 -0.226 0.000 0.976 325 D CA 1.539 55.435 54.000 -0.173 0.000 0.831 325 D CB -0.254 40.521 40.800 -0.042 0.000 0.974 325 D HN -0.003 nan 8.370 nan 0.000 0.469 326 I N 1.010 121.483 120.570 -0.161 0.000 2.058 326 I HA -0.273 3.897 4.170 -0.000 0.000 0.235 326 I C 2.422 178.380 176.117 -0.264 0.000 1.053 326 I CA 1.152 62.358 61.300 -0.156 0.000 1.313 326 I CB -1.758 36.188 38.000 -0.090 0.000 1.039 326 I HN 0.158 nan 8.210 nan 0.000 0.396 327 Q N 1.104 120.702 119.800 -0.338 0.000 2.207 327 Q HA -0.297 4.043 4.340 -0.000 0.000 0.215 327 Q C 2.114 177.776 176.000 -0.564 0.000 1.006 327 Q CA 2.924 58.446 55.803 -0.469 0.000 0.903 327 Q CB -0.454 27.891 28.738 -0.655 0.000 0.947 327 Q HN 0.692 nan 8.270 nan 0.000 0.414 328 K N 0.059 119.946 120.400 -0.856 0.000 2.211 328 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 328 K C 0.949 177.372 176.600 -0.295 0.000 1.050 328 K CA 1.563 57.430 56.287 -0.700 0.000 0.945 328 K CB 0.079 32.121 32.500 -0.763 0.000 0.732 328 K HN 0.064 nan 8.250 nan 0.000 0.451 329 D N 0.618 120.879 120.400 -0.232 0.000 2.363 329 D HA 0.018 4.658 4.640 -0.000 0.000 0.226 329 D C -0.372 175.897 176.300 -0.051 0.000 1.020 329 D CA 0.390 54.320 54.000 -0.116 0.000 0.892 329 D CB 0.017 40.754 40.800 -0.105 0.000 0.900 329 D HN 0.086 nan 8.370 nan 0.000 0.531 330 L N 1.153 122.359 121.223 -0.028 0.000 2.290 330 L HA 0.164 4.504 4.340 -0.000 0.000 0.284 330 L C 0.254 177.180 176.870 0.092 0.000 1.078 330 L CA -0.547 54.318 54.840 0.041 0.000 0.815 330 L CB 0.828 42.941 42.059 0.090 0.000 1.162 330 L HN -0.316 nan 8.230 nan 0.000 0.435 331 K N 4.514 124.960 120.400 0.076 0.000 2.338 331 K HA 0.312 4.632 4.320 -0.000 0.000 0.290 331 K C -0.430 176.245 176.600 0.125 0.000 1.069 331 K CA 0.300 56.638 56.287 0.084 0.000 0.941 331 K CB 0.083 32.613 32.500 0.049 0.000 1.023 331 K HN 0.298 nan 8.250 nan 0.000 0.477 332 F N 0.000 119.942 119.950 -0.013 0.000 2.286 332 F HA 0.000 4.527 4.527 0.000 0.000 0.279 332 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 332 F CB 0.000 38.982 39.000 -0.031 0.000 1.145 332 F HN 0.000 nan 8.300 nan 0.000 0.574