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 2wp6_1_D DATA FIRST_RESID -2 DATA SEQUENCE GSHMSKAFDL VVIGAGSGGL EAGWNAATLY GKRVAVVDVQ TSHGPPFYAA DATA SEQUENCE LGGTcVNVGc VPKKLMVTGA QYMDHLRESA GFGWEFDGSS VKANWKKLIA DATA SEQUENCE AKNEAVLDIN KSYEGMFNDT EGLDFFLGWG SLESKNVVVV RETADPKSAV DATA SEQUENCE KERLQADHIL LATGSWPQMP AIPGIEHCIS SNEAFYLPEP PRRVLTVGGG DATA SEQUENCE FISVEFAGIF NAYKPPGGKV TLCYRNNLIL RGFDETIREE VTKQLTANGI DATA SEQUENCE EIMTNENPAK VSLNTDGSKH VTFESGKTLD VDVVMMAIGR IPRTNDLQLG DATA SEQUENCE NVGVKLTPKG GVQVDEFSRT NVPNIYAIGD ITDRLMLTPV AINEGAALVD DATA SEQUENCE TVFGNKPRKT DHTRVASAVF SIPPIGTCGL IEEVAAKEFE KVAVYMSSFT DATA SEQUENCE PLMHNISGSK YKKFVAKIVT NHSDGTVLGV HLLGDGAPEI IQAVGVCLRL DATA SEQUENCE NAKISDFYNT IGVHPTSAEE LCSMRTPSYY YVKGEKMEK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 -2 G C 0.000 174.956 174.900 0.094 0.000 0.946 -2 G CA 0.000 45.134 45.100 0.057 0.000 0.502 -1 S N -0.489 115.244 115.700 0.055 0.000 2.669 -1 S HA 0.761 5.228 4.470 -0.006 0.000 0.270 -1 S C -0.433 174.220 174.600 0.087 0.000 1.225 -1 S CA -0.164 58.038 58.200 0.004 0.000 0.991 -1 S CB 0.937 64.109 63.200 -0.047 0.000 0.987 -1 S HN 0.961 nan 8.310 nan 0.000 0.552 0 H N -1.902 117.167 119.070 -0.001 0.000 3.037 0 H HA 0.519 5.072 4.556 -0.006 0.000 0.355 0 H C -1.115 174.211 175.328 -0.003 0.000 1.263 0 H CA -1.051 54.996 56.048 -0.001 0.000 1.129 0 H CB 0.350 30.114 29.762 0.003 0.000 1.861 0 H HN 0.403 nan 8.280 nan 0.000 0.546 1 M N 1.866 121.524 119.600 0.096 0.000 2.239 1 M HA 0.148 4.625 4.480 -0.006 0.000 0.348 1 M C -0.052 176.263 176.300 0.026 0.000 1.239 1 M CA 0.185 55.502 55.300 0.027 0.000 1.114 1 M CB 0.824 33.440 32.600 0.026 0.000 1.641 1 M HN 0.660 nan 8.290 nan 0.000 0.453 2 S N 3.134 118.824 115.700 -0.017 0.000 2.562 2 S HA 0.111 4.578 4.470 -0.006 0.000 0.281 2 S C -0.082 174.513 174.600 -0.008 0.000 1.333 2 S CA -0.435 57.761 58.200 -0.007 0.000 1.052 2 S CB 0.397 63.584 63.200 -0.022 0.000 0.884 2 S HN 0.431 nan 8.310 nan 0.000 0.506 3 K N 1.955 122.367 120.400 0.020 0.000 2.511 3 K HA 0.242 4.558 4.320 -0.006 0.000 0.280 3 K C -0.104 176.409 176.600 -0.146 0.000 1.008 3 K CA 0.096 56.361 56.287 -0.037 0.000 1.050 3 K CB 0.231 32.822 32.500 0.152 0.000 0.889 3 K HN 0.571 nan 8.250 nan 0.000 0.484 4 A N 3.557 126.089 122.820 -0.479 0.000 2.355 4 A HA 0.755 5.071 4.320 -0.006 0.000 0.317 4 A C -1.247 175.844 177.584 -0.822 0.000 1.094 4 A CA -0.702 51.089 52.037 -0.410 0.000 0.764 4 A CB 0.548 19.426 19.000 -0.202 0.000 1.230 4 A HN 0.537 nan 8.150 nan 0.000 0.448 5 F N 0.403 120.373 119.950 0.034 0.000 2.588 5 F HA 0.333 4.856 4.527 -0.006 0.000 0.310 5 F C 0.813 176.667 175.800 0.090 0.000 1.082 5 F CA -0.711 57.324 58.000 0.058 0.000 0.929 5 F CB 2.099 41.137 39.000 0.064 0.000 1.254 5 F HN 0.670 nan 8.300 nan 0.000 0.455 6 D N 0.863 121.417 120.400 0.257 0.000 2.144 6 D HA -0.083 4.554 4.640 -0.006 0.000 0.199 6 D C 0.095 176.670 176.300 0.458 0.000 0.984 6 D CA 1.726 55.908 54.000 0.302 0.000 0.834 6 D CB 0.413 41.279 40.800 0.110 0.000 0.955 6 D HN 0.171 nan 8.370 nan 0.000 0.465 7 L N 0.522 121.961 121.223 0.359 0.000 2.470 7 L HA 0.305 4.642 4.340 -0.006 0.000 0.268 7 L C -1.373 175.626 176.870 0.216 0.000 0.964 7 L CA -0.641 54.414 54.840 0.358 0.000 0.839 7 L CB 2.385 44.642 42.059 0.331 0.000 1.276 7 L HN -0.362 nan 8.230 nan 0.000 0.403 8 V N 5.581 125.591 119.914 0.160 0.000 2.417 8 V HA 0.573 4.689 4.120 -0.006 0.000 0.291 8 V C -0.359 175.769 176.094 0.056 0.000 1.024 8 V CA -0.681 61.621 62.300 0.003 0.000 0.861 8 V CB 1.763 33.548 31.823 -0.064 0.000 0.985 8 V HN 0.529 nan 8.190 nan 0.000 0.436 9 V N 6.354 126.290 119.914 0.037 0.000 2.398 9 V HA 0.467 4.584 4.120 -0.006 0.000 0.286 9 V C -0.021 176.089 176.094 0.026 0.000 1.026 9 V CA -0.407 61.938 62.300 0.075 0.000 0.868 9 V CB 1.714 33.608 31.823 0.118 0.000 0.982 9 V HN 0.669 nan 8.190 nan 0.000 0.443 10 I N 4.677 125.263 120.570 0.027 0.000 2.306 10 I HA 0.669 4.835 4.170 -0.006 0.000 0.288 10 I C 0.704 176.828 176.117 0.011 0.000 1.036 10 I CA -0.063 61.231 61.300 -0.009 0.000 1.221 10 I CB 1.068 39.058 38.000 -0.017 0.000 1.385 10 I HN 0.880 nan 8.210 nan 0.000 0.472 11 G N 4.549 113.349 108.800 -0.000 0.000 3.435 11 G HA2 0.088 4.044 3.960 -0.006 0.000 0.683 11 G HA3 0.088 4.044 3.960 -0.006 0.000 0.683 11 G C -0.297 174.663 174.900 0.100 0.000 1.189 11 G CA -0.417 44.703 45.100 0.034 0.000 1.069 11 G HN 0.893 nan 8.290 nan 0.000 0.508 12 A N 1.722 124.626 122.820 0.140 0.000 3.197 12 A HA 0.756 5.072 4.320 -0.006 0.000 0.263 12 A C 1.319 179.017 177.584 0.191 0.000 1.524 12 A CA 1.146 53.317 52.037 0.224 0.000 1.176 12 A CB -0.290 18.919 19.000 0.350 0.000 1.096 12 A HN 2.004 nan 8.150 nan 0.000 0.655 13 G N -0.981 107.910 108.800 0.151 0.000 2.828 13 G HA2 0.405 4.362 3.960 -0.006 0.000 0.244 13 G HA3 0.405 4.362 3.960 -0.006 0.000 0.244 13 G C 1.013 175.980 174.900 0.111 0.000 1.365 13 G CA 0.409 45.591 45.100 0.138 0.000 1.041 13 G HN 0.222 nan 8.290 nan 0.000 0.560 14 S N -0.481 115.283 115.700 0.106 0.000 2.365 14 S HA -0.128 4.339 4.470 -0.006 0.000 0.225 14 S C 2.369 177.010 174.600 0.068 0.000 1.039 14 S CA 1.915 60.163 58.200 0.080 0.000 1.033 14 S CB -0.542 62.709 63.200 0.085 0.000 0.887 14 S HN 0.770 nan 8.310 nan 0.000 0.447 15 G N 0.573 109.426 108.800 0.088 0.000 2.408 15 G HA2 0.123 4.079 3.960 -0.006 0.000 0.213 15 G HA3 0.123 4.079 3.960 -0.006 0.000 0.213 15 G C 1.420 176.381 174.900 0.100 0.000 1.177 15 G CA 0.683 45.837 45.100 0.090 0.000 0.802 15 G HN 0.553 nan 8.290 nan 0.000 0.533 16 G N 0.763 109.630 108.800 0.112 0.000 2.422 16 G HA2 -0.080 3.876 3.960 -0.006 0.000 0.218 16 G HA3 -0.080 3.876 3.960 -0.006 0.000 0.218 16 G C 1.759 176.742 174.900 0.139 0.000 1.140 16 G CA 0.412 45.590 45.100 0.130 0.000 0.775 16 G HN 0.380 nan 8.290 nan 0.000 0.545 17 L N -0.050 121.243 121.223 0.117 0.000 2.093 17 L HA -0.020 4.317 4.340 -0.006 0.000 0.208 17 L C 2.748 179.659 176.870 0.069 0.000 1.085 17 L CA 1.441 56.330 54.840 0.081 0.000 0.755 17 L CB -0.221 41.825 42.059 -0.023 0.000 0.904 17 L HN 0.283 nan 8.230 nan 0.000 0.435 18 E N 0.393 120.628 120.200 0.058 0.000 2.072 18 E HA -0.150 4.196 4.350 -0.006 0.000 0.190 18 E C 2.142 178.829 176.600 0.145 0.000 0.982 18 E CA 1.269 57.715 56.400 0.077 0.000 0.803 18 E CB -0.001 29.726 29.700 0.044 0.000 0.755 18 E HN 0.344 nan 8.360 nan 0.000 0.453 19 A N 0.440 123.341 122.820 0.136 0.000 1.865 19 A HA -0.099 4.218 4.320 -0.006 0.000 0.217 19 A C 2.475 180.156 177.584 0.162 0.000 1.191 19 A CA 1.983 54.113 52.037 0.156 0.000 0.623 19 A CB -1.539 17.553 19.000 0.153 0.000 0.826 19 A HN 0.431 nan 8.150 nan 0.000 0.444 20 G N -1.455 107.439 108.800 0.156 0.000 2.459 20 G HA2 -0.303 3.654 3.960 -0.006 0.000 0.217 20 G HA3 -0.303 3.654 3.960 -0.006 0.000 0.217 20 G C 1.521 176.472 174.900 0.085 0.000 1.183 20 G CA 0.959 46.136 45.100 0.129 0.000 0.776 20 G HN 0.655 nan 8.290 nan 0.000 0.552 21 W N 1.784 123.031 121.300 -0.088 0.000 2.315 21 W HA -0.197 4.458 4.660 -0.007 0.000 0.323 21 W C 2.206 178.671 176.519 -0.090 0.000 1.233 21 W CA 1.869 59.135 57.345 -0.132 0.000 1.267 21 W CB -0.405 28.962 29.460 -0.155 0.000 1.160 21 W HN 0.194 nan 8.180 nan 0.000 0.474 22 N N 0.597 119.384 118.700 0.144 0.000 2.120 22 N HA -0.152 4.585 4.740 -0.006 0.000 0.188 22 N C 1.846 177.337 175.510 -0.032 0.000 1.024 22 N CA 2.389 55.461 53.050 0.035 0.000 0.852 22 N CB -1.169 37.413 38.487 0.159 0.000 1.003 22 N HN 0.201 nan 8.380 nan 0.000 0.424 23 A N 0.433 123.284 122.820 0.051 0.000 1.930 23 A HA 0.093 4.410 4.320 -0.006 0.000 0.217 23 A C 2.270 179.771 177.584 -0.138 0.000 1.175 23 A CA 1.816 53.864 52.037 0.017 0.000 0.627 23 A CB -0.682 18.259 19.000 -0.098 0.000 0.815 23 A HN 0.324 nan 8.150 nan 0.000 0.443 24 A N -0.540 122.156 122.820 -0.207 0.000 1.874 24 A HA 0.004 4.321 4.320 -0.006 0.000 0.214 24 A C 2.402 179.774 177.584 -0.353 0.000 1.189 24 A CA 2.219 54.100 52.037 -0.260 0.000 0.615 24 A CB -1.046 17.789 19.000 -0.275 0.000 0.830 24 A HN 0.694 nan 8.150 nan 0.000 0.443 25 T N -2.551 111.681 114.554 -0.537 0.000 3.035 25 T HA 0.213 4.560 4.350 -0.006 0.000 0.259 25 T C 1.602 176.051 174.700 -0.418 0.000 1.078 25 T CA 1.047 62.803 62.100 -0.573 0.000 1.132 25 T CB -0.183 68.126 68.868 -0.931 0.000 0.900 25 T HN 0.246 nan 8.240 nan 0.000 0.480 26 L N -1.768 119.177 121.223 -0.463 0.000 2.425 26 L HA 0.354 4.691 4.340 -0.006 0.000 0.215 26 L C 1.176 177.643 176.870 -0.672 0.000 1.065 26 L CA 0.356 54.824 54.840 -0.621 0.000 0.842 26 L CB 0.107 41.620 42.059 -0.909 0.000 1.033 26 L HN 0.168 nan 8.230 nan 0.000 0.474 27 Y N -0.212 120.020 120.300 -0.113 0.000 2.612 27 Y HA 0.410 4.958 4.550 -0.004 0.000 0.250 27 Y C 1.607 177.432 175.900 -0.125 0.000 1.175 27 Y CA -0.402 57.643 58.100 -0.092 0.000 1.205 27 Y CB 0.164 38.589 38.460 -0.059 0.000 1.201 27 Y HN 0.145 nan 8.280 nan 0.000 0.532 28 G N 0.862 109.624 108.800 -0.062 0.000 2.296 28 G HA2 -0.302 3.654 3.960 -0.006 0.000 0.282 28 G HA3 -0.302 3.654 3.960 -0.006 0.000 0.282 28 G C 0.315 175.164 174.900 -0.085 0.000 1.014 28 G CA 0.156 45.208 45.100 -0.079 0.000 0.812 28 G HN 0.051 nan 8.290 nan 0.000 0.508 29 K N -0.292 120.025 120.400 -0.139 0.000 2.168 29 K HA 0.357 4.673 4.320 -0.006 0.000 0.258 29 K C 0.775 177.319 176.600 -0.093 0.000 1.010 29 K CA -0.624 55.549 56.287 -0.190 0.000 0.929 29 K CB 0.529 32.743 32.500 -0.477 0.000 0.998 29 K HN 0.173 nan 8.250 nan 0.000 0.479 30 R N 1.464 121.953 120.500 -0.019 0.000 2.202 30 R HA 0.299 4.636 4.340 -0.006 0.000 0.334 30 R C -0.924 175.565 176.300 0.314 0.000 1.036 30 R CA -0.483 55.689 56.100 0.121 0.000 0.878 30 R CB 0.568 30.907 30.300 0.064 0.000 1.067 30 R HN 0.221 nan 8.270 nan 0.000 0.457 31 V N 2.883 122.999 119.914 0.336 0.000 2.487 31 V HA 0.541 4.658 4.120 -0.006 0.000 0.298 31 V C -0.178 175.975 176.094 0.098 0.000 1.028 31 V CA -0.975 61.453 62.300 0.214 0.000 0.860 31 V CB 1.787 33.665 31.823 0.092 0.000 0.991 31 V HN 0.828 nan 8.190 nan 0.000 0.427 32 A N 4.491 127.117 122.820 -0.323 0.000 2.317 32 A HA 0.921 5.237 4.320 -0.006 0.000 0.327 32 A C -0.865 176.656 177.584 -0.105 0.000 1.178 32 A CA -0.558 51.181 52.037 -0.498 0.000 0.817 32 A CB 1.546 19.664 19.000 -1.469 0.000 1.189 32 A HN 0.762 nan 8.150 nan 0.000 0.489 33 V N 2.648 122.597 119.914 0.057 0.000 2.577 33 V HA 0.475 4.592 4.120 -0.006 0.000 0.303 33 V C -0.525 175.467 176.094 -0.170 0.000 1.042 33 V CA -0.587 61.755 62.300 0.069 0.000 0.872 33 V CB 1.555 33.587 31.823 0.349 0.000 0.998 33 V HN 0.670 nan 8.190 nan 0.000 0.423 34 V N 3.417 123.221 119.914 -0.183 0.000 2.459 34 V HA 0.671 4.787 4.120 -0.006 0.000 0.295 34 V C -0.545 175.392 176.094 -0.262 0.000 1.029 34 V CA -0.273 61.831 62.300 -0.326 0.000 0.874 34 V CB 1.777 33.470 31.823 -0.218 0.000 0.985 34 V HN 0.938 nan 8.190 nan 0.000 0.438 35 D N 1.491 121.684 120.400 -0.344 0.000 2.602 35 D HA 0.321 4.958 4.640 -0.006 0.000 0.236 35 D C 0.490 176.660 176.300 -0.217 0.000 1.209 35 D CA -0.335 53.583 54.000 -0.137 0.000 0.831 35 D CB 2.982 43.890 40.800 0.180 0.000 1.478 35 D HN 0.385 nan 8.370 nan 0.000 0.438 36 V N -0.787 118.902 119.914 -0.375 0.000 3.306 36 V HA 0.259 4.376 4.120 -0.006 0.000 0.264 36 V C 0.430 176.498 176.094 -0.044 0.000 1.149 36 V CA 0.970 62.942 62.300 -0.547 0.000 1.143 36 V CB -0.155 30.880 31.823 -1.313 0.000 0.767 36 V HN 0.376 nan 8.190 nan 0.000 0.476 37 Q N -0.303 119.546 119.800 0.081 0.000 2.391 37 Q HA 0.378 4.714 4.340 -0.006 0.000 0.279 37 Q C 0.444 176.502 176.000 0.097 0.000 1.028 37 Q CA 0.309 56.191 55.803 0.130 0.000 0.836 37 Q CB 2.329 31.144 28.738 0.129 0.000 1.414 37 Q HN 0.410 nan 8.270 nan 0.000 0.397 38 T N -3.084 111.484 114.554 0.023 0.000 3.057 38 T HA 0.108 4.454 4.350 -0.006 0.000 0.254 38 T C 0.757 175.396 174.700 -0.102 0.000 1.094 38 T CA 0.660 62.690 62.100 -0.118 0.000 1.088 38 T CB 0.136 68.923 68.868 -0.134 0.000 0.934 38 T HN 0.469 nan 8.240 nan 0.000 0.497 39 S N 0.846 116.509 115.700 -0.062 0.000 2.651 39 S HA 0.546 5.013 4.470 -0.006 0.000 0.279 39 S C -0.565 173.994 174.600 -0.068 0.000 1.148 39 S CA -1.103 57.066 58.200 -0.052 0.000 0.837 39 S CB 1.017 64.163 63.200 -0.089 0.000 1.138 39 S HN 0.699 nan 8.310 nan 0.000 0.478 40 H N -0.420 118.640 119.070 -0.016 0.000 2.679 40 H HA 0.714 5.266 4.556 -0.006 0.000 0.369 40 H C 0.731 176.034 175.328 -0.043 0.000 1.178 40 H CA 0.287 56.349 56.048 0.024 0.000 1.419 40 H CB -0.060 29.746 29.762 0.074 0.000 1.458 40 H HN 1.605 nan 8.280 nan 0.000 0.605 41 G N 0.426 109.174 108.800 -0.086 0.000 2.462 41 G HA2 -0.071 3.886 3.960 -0.006 0.000 0.685 41 G HA3 -0.071 3.886 3.960 -0.006 0.000 0.685 41 G C -3.068 171.295 174.900 -0.895 0.000 1.295 41 G CA -0.822 43.912 45.100 -0.609 0.000 0.941 41 G HN 0.780 nan 8.290 nan 0.000 0.554 42 P HA 0.183 nan 4.420 nan 0.000 0.265 42 P C -1.653 175.240 177.300 -0.678 0.000 1.187 42 P CA -0.595 61.867 63.100 -1.062 0.000 0.766 42 P CB 0.476 31.797 31.700 -0.633 0.000 0.820 43 P HA 0.063 nan 4.420 nan 0.000 0.235 43 P C 0.408 177.413 177.300 -0.491 0.000 1.177 43 P CA 1.052 63.728 63.100 -0.706 0.000 0.785 43 P CB 0.100 31.273 31.700 -0.879 0.000 0.885 44 F N -2.922 116.950 119.950 -0.130 0.000 2.682 44 F HA 0.255 4.779 4.527 -0.006 0.000 0.308 44 F C 1.212 177.235 175.800 0.370 0.000 1.093 44 F CA -0.965 57.162 58.000 0.211 0.000 1.244 44 F CB -0.558 38.553 39.000 0.186 0.000 1.052 44 F HN -0.278 nan 8.300 nan 0.000 0.573 45 Y N -0.934 119.546 120.300 0.300 0.000 2.716 45 Y HA -0.421 4.125 4.550 -0.006 0.000 0.483 45 Y C 1.714 177.778 175.900 0.272 0.000 1.075 45 Y CA 0.448 58.710 58.100 0.269 0.000 2.997 45 Y CB -1.909 36.744 38.460 0.322 0.000 0.987 45 Y HN 0.048 nan 8.280 nan 0.000 0.578 46 A N 1.548 124.664 122.820 0.493 0.000 2.327 46 A HA 0.767 5.083 4.320 -0.006 0.000 0.255 46 A C 0.505 178.230 177.584 0.235 0.000 1.099 46 A CA 0.749 52.982 52.037 0.327 0.000 0.801 46 A CB 0.410 19.611 19.000 0.335 0.000 1.062 46 A HN 1.590 nan 8.150 nan 0.000 0.496 47 A N -0.960 121.963 122.820 0.172 0.000 2.456 47 A HA 0.508 4.825 4.320 -0.006 0.000 0.294 47 A C -0.664 176.995 177.584 0.125 0.000 1.057 47 A CA -0.445 51.669 52.037 0.127 0.000 0.623 47 A CB -0.334 18.728 19.000 0.104 0.000 1.338 47 A HN 2.233 nan 8.150 nan 0.000 0.464 48 L N 1.015 122.294 121.223 0.094 0.000 2.862 48 L HA 0.291 4.628 4.340 -0.006 0.000 0.297 48 L C 1.346 178.321 176.870 0.175 0.000 1.190 48 L CA 3.029 57.910 54.840 0.069 0.000 0.902 48 L CB -0.575 41.363 42.059 -0.202 0.000 1.236 48 L HN 2.508 nan 8.230 nan 0.000 0.485 49 G N 1.701 110.670 108.800 0.282 0.000 2.339 49 G HA2 0.198 4.155 3.960 -0.006 0.000 0.209 49 G HA3 0.198 4.155 3.960 -0.006 0.000 0.209 49 G C 1.386 176.429 174.900 0.238 0.000 1.015 49 G CA 0.299 45.619 45.100 0.368 0.000 0.635 49 G HN 2.376 nan 8.290 nan 0.000 0.499 50 G N -1.604 107.307 108.800 0.185 0.000 2.660 50 G HA2 0.174 4.130 3.960 -0.006 0.000 0.247 50 G HA3 0.174 4.130 3.960 -0.006 0.000 0.247 50 G C 0.634 175.626 174.900 0.154 0.000 1.328 50 G CA 0.706 45.904 45.100 0.163 0.000 0.884 50 G HN 1.201 nan 8.290 nan 0.000 0.531 51 T N -0.495 114.155 114.554 0.160 0.000 2.770 51 T HA -0.116 4.231 4.350 -0.006 0.000 0.263 51 T C 2.501 177.265 174.700 0.106 0.000 1.039 51 T CA 2.401 64.597 62.100 0.160 0.000 1.142 51 T CB -0.530 68.455 68.868 0.195 0.000 0.868 51 T HN 1.065 nan 8.240 nan 0.000 0.435 52 c N 1.245 119.911 118.600 0.110 0.000 2.398 52 c HA -0.086 4.481 4.570 -0.006 0.000 0.276 52 c C 2.744 176.846 174.090 0.019 0.000 1.222 52 c CA 0.803 57.181 56.329 0.081 0.000 1.746 52 c CB -1.208 41.357 42.510 0.091 0.000 2.039 52 c HN 0.360 nan 8.230 nan 0.000 0.470 53 V N 1.562 121.496 119.914 0.034 0.000 2.358 53 V HA -0.144 3.972 4.120 -0.006 0.000 0.246 53 V C 2.324 178.366 176.094 -0.086 0.000 1.047 53 V CA 2.350 64.641 62.300 -0.016 0.000 1.035 53 V CB -0.641 31.208 31.823 0.043 0.000 0.658 53 V HN 0.593 nan 8.190 nan 0.000 0.452 54 N N 0.150 118.827 118.700 -0.038 0.000 2.368 54 N HA 0.003 4.739 4.740 -0.006 0.000 0.178 54 N C 0.865 176.257 175.510 -0.197 0.000 1.021 54 N CA 1.712 54.739 53.050 -0.039 0.000 0.875 54 N CB 0.912 39.467 38.487 0.113 0.000 1.020 54 N HN 0.521 nan 8.380 nan 0.000 0.433 55 V N -3.206 116.563 119.914 -0.241 0.000 3.342 55 V HA 0.689 4.805 4.120 -0.006 0.000 0.494 55 V C 0.209 176.142 176.094 -0.268 0.000 1.598 55 V CA -0.340 61.614 62.300 -0.577 0.000 1.948 55 V CB 0.580 32.378 31.823 -0.042 0.000 1.274 55 V HN 0.192 nan 8.190 nan 0.000 0.650 56 G N -0.047 108.649 108.800 -0.173 0.000 3.319 56 G HA2 0.202 4.158 3.960 -0.006 0.000 0.158 56 G HA3 0.202 4.158 3.960 -0.006 0.000 0.158 56 G C 0.919 175.884 174.900 0.107 0.000 1.205 56 G CA 0.723 45.906 45.100 0.139 0.000 1.252 56 G HN 0.370 nan 8.290 nan 0.000 0.668 57 c N 0.446 119.114 118.600 0.113 0.000 2.375 57 c HA -0.058 4.509 4.570 -0.006 0.000 0.274 57 c C 2.798 176.868 174.090 -0.034 0.000 1.190 57 c CA 1.136 57.506 56.329 0.068 0.000 1.775 57 c CB -1.530 41.021 42.510 0.067 0.000 2.067 57 c HN 0.244 nan 8.230 nan 0.000 0.463 58 V N 2.552 122.429 119.914 -0.062 0.000 2.283 58 V HA -0.089 4.028 4.120 -0.006 0.000 0.243 58 V C 0.339 176.348 176.094 -0.142 0.000 1.039 58 V CA 2.516 64.750 62.300 -0.111 0.000 1.016 58 V CB -1.731 30.027 31.823 -0.109 0.000 0.650 58 V HN 0.386 nan 8.190 nan 0.000 0.449 59 P HA -0.163 nan 4.420 nan 0.000 0.217 59 P C 1.459 178.768 177.300 0.015 0.000 1.151 59 P CA 1.571 64.583 63.100 -0.146 0.000 0.828 59 P CB -0.073 31.430 31.700 -0.329 0.000 0.788 60 K N 1.177 121.658 120.400 0.135 0.000 2.063 60 K HA -0.198 4.118 4.320 -0.006 0.000 0.208 60 K C 2.202 178.692 176.600 -0.182 0.000 1.048 60 K CA 1.844 58.121 56.287 -0.017 0.000 0.928 60 K CB -0.923 31.566 32.500 -0.018 0.000 0.713 60 K HN -0.118 nan 8.250 nan 0.000 0.442 61 K N 1.127 121.395 120.400 -0.221 0.000 2.026 61 K HA -0.005 4.311 4.320 -0.006 0.000 0.208 61 K C 1.965 178.416 176.600 -0.249 0.000 1.048 61 K CA 1.600 57.667 56.287 -0.366 0.000 0.929 61 K CB -0.455 31.762 32.500 -0.471 0.000 0.713 61 K HN 0.306 nan 8.250 nan 0.000 0.439 62 L N -0.054 121.059 121.223 -0.183 0.000 2.013 62 L HA -0.244 4.092 4.340 -0.006 0.000 0.212 62 L C 2.602 179.400 176.870 -0.120 0.000 1.073 62 L CA 1.888 56.648 54.840 -0.133 0.000 0.753 62 L CB -0.451 41.528 42.059 -0.133 0.000 0.890 62 L HN 0.287 nan 8.230 nan 0.000 0.432 63 M N -1.150 118.352 119.600 -0.164 0.000 2.175 63 M HA -0.169 4.307 4.480 -0.006 0.000 0.264 63 M C 2.244 178.474 176.300 -0.117 0.000 1.063 63 M CA 1.278 56.462 55.300 -0.193 0.000 1.119 63 M CB -0.329 32.090 32.600 -0.302 0.000 1.377 63 M HN 0.041 nan 8.290 nan 0.000 0.415 64 V N -0.134 119.687 119.914 -0.154 0.000 2.343 64 V HA -0.250 3.867 4.120 -0.006 0.000 0.247 64 V C 2.289 178.356 176.094 -0.047 0.000 1.051 64 V CA 2.253 64.496 62.300 -0.095 0.000 1.036 64 V CB -1.148 30.622 31.823 -0.089 0.000 0.654 64 V HN 0.501 nan 8.190 nan 0.000 0.451 65 T N 0.454 114.968 114.554 -0.067 0.000 2.720 65 T HA -0.145 4.201 4.350 -0.006 0.000 0.268 65 T C 1.931 176.645 174.700 0.022 0.000 1.037 65 T CA 1.604 63.671 62.100 -0.055 0.000 1.144 65 T CB -0.692 68.153 68.868 -0.037 0.000 0.864 65 T HN 0.629 nan 8.240 nan 0.000 0.444 66 G N 1.175 110.072 108.800 0.160 0.000 2.421 66 G HA2 -0.075 3.882 3.960 -0.006 0.000 0.216 66 G HA3 -0.075 3.882 3.960 -0.006 0.000 0.216 66 G C 1.850 176.978 174.900 0.381 0.000 1.171 66 G CA 0.898 46.234 45.100 0.393 0.000 0.775 66 G HN 0.589 nan 8.290 nan 0.000 0.543 67 A N 0.344 123.339 122.820 0.292 0.000 1.933 67 A HA -0.106 4.211 4.320 -0.006 0.000 0.218 67 A C 2.300 179.888 177.584 0.006 0.000 1.175 67 A CA 1.981 54.126 52.037 0.181 0.000 0.628 67 A CB -0.444 18.644 19.000 0.148 0.000 0.814 67 A HN 0.450 nan 8.150 nan 0.000 0.444 68 Q N -1.679 118.063 119.800 -0.097 0.000 2.234 68 Q HA -0.206 4.130 4.340 -0.006 0.000 0.206 68 Q C 1.535 177.325 176.000 -0.351 0.000 0.980 68 Q CA 1.656 57.289 55.803 -0.284 0.000 0.869 68 Q CB -0.358 28.155 28.738 -0.375 0.000 0.912 68 Q HN 0.860 nan 8.270 nan 0.000 0.436 69 Y N -0.284 120.014 120.300 -0.002 0.000 2.421 69 Y HA -0.196 4.350 4.550 -0.007 0.000 0.292 69 Y C 2.122 178.025 175.900 0.004 0.000 1.136 69 Y CA 1.010 59.140 58.100 0.051 0.000 1.255 69 Y CB -0.267 38.218 38.460 0.041 0.000 0.991 69 Y HN 0.200 nan 8.280 nan 0.000 0.552 70 M N 0.062 119.699 119.600 0.061 0.000 2.080 70 M HA -0.277 4.199 4.480 -0.006 0.000 0.260 70 M C 1.254 177.581 176.300 0.044 0.000 1.068 70 M CA 2.233 57.551 55.300 0.031 0.000 1.109 70 M CB -0.122 32.464 32.600 -0.024 0.000 1.342 70 M HN 0.133 nan 8.290 nan 0.000 0.405 71 D N -0.527 119.853 120.400 -0.033 0.000 2.084 71 D HA -0.177 4.459 4.640 -0.006 0.000 0.196 71 D C 1.947 178.267 176.300 0.033 0.000 0.985 71 D CA 1.341 55.320 54.000 -0.036 0.000 0.826 71 D CB -0.588 40.125 40.800 -0.145 0.000 0.978 71 D HN 0.448 nan 8.370 nan 0.000 0.456 72 H N 0.291 119.394 119.070 0.056 0.000 2.319 72 H HA -0.064 4.489 4.556 -0.005 0.000 0.297 72 H C 2.381 177.786 175.328 0.128 0.000 1.097 72 H CA 0.805 56.892 56.048 0.064 0.000 1.285 72 H CB -0.655 29.116 29.762 0.016 0.000 1.368 72 H HN 0.185 nan 8.280 nan 0.000 0.495 73 L N 0.114 121.507 121.223 0.284 0.000 2.046 73 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 73 L C 2.831 179.937 176.870 0.393 0.000 1.077 73 L CA 1.370 56.406 54.840 0.326 0.000 0.747 73 L CB -0.385 41.846 42.059 0.286 0.000 0.896 73 L HN 0.174 nan 8.230 nan 0.000 0.432 74 R N 0.802 121.461 120.500 0.264 0.000 2.066 74 R HA -0.162 4.174 4.340 -0.006 0.000 0.232 74 R C 2.023 178.457 176.300 0.223 0.000 1.131 74 R CA 1.533 57.758 56.100 0.207 0.000 0.955 74 R CB -0.080 30.308 30.300 0.146 0.000 0.851 74 R HN 0.360 nan 8.270 nan 0.000 0.432 75 E N 0.269 120.619 120.200 0.249 0.000 2.338 75 E HA -0.118 4.228 4.350 -0.006 0.000 0.197 75 E C 1.852 178.699 176.600 0.412 0.000 1.007 75 E CA 1.182 57.766 56.400 0.306 0.000 0.849 75 E CB 0.137 30.032 29.700 0.325 0.000 0.774 75 E HN 0.488 nan 8.360 nan 0.000 0.506 76 S N 0.689 116.621 115.700 0.387 0.000 2.423 76 S HA -0.085 4.382 4.470 -0.006 0.000 0.231 76 S C 2.205 177.140 174.600 0.559 0.000 1.014 76 S CA 0.701 59.188 58.200 0.477 0.000 0.965 76 S CB -0.071 63.331 63.200 0.337 0.000 0.785 76 S HN 0.270 nan 8.310 nan 0.000 0.495 77 A N 2.153 125.188 122.820 0.359 0.000 1.908 77 A HA 0.122 4.439 4.320 -0.006 0.000 0.218 77 A C 2.452 180.136 177.584 0.166 0.000 1.181 77 A CA 1.696 53.860 52.037 0.211 0.000 0.627 77 A CB -1.898 17.147 19.000 0.075 0.000 0.818 77 A HN 0.701 nan 8.150 nan 0.000 0.445 78 G N -1.522 107.359 108.800 0.135 0.000 2.485 78 G HA2 -0.178 3.779 3.960 -0.006 0.000 0.221 78 G HA3 -0.178 3.779 3.960 -0.006 0.000 0.221 78 G C 1.077 175.810 174.900 -0.279 0.000 1.115 78 G CA 1.078 46.122 45.100 -0.093 0.000 0.751 78 G HN 0.515 nan 8.290 nan 0.000 0.567 79 F N 0.113 120.165 119.950 0.169 0.000 2.693 79 F HA 0.386 4.911 4.527 -0.004 0.000 0.303 79 F C 1.894 177.743 175.800 0.081 0.000 1.097 79 F CA 0.347 58.445 58.000 0.164 0.000 1.330 79 F CB 0.687 39.841 39.000 0.258 0.000 1.067 79 F HN 0.238 nan 8.300 nan 0.000 0.565 80 G N -1.108 107.784 108.800 0.154 0.000 2.163 80 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.213 80 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.213 80 G C -0.224 174.594 174.900 -0.136 0.000 0.991 80 G CA -0.828 44.251 45.100 -0.036 0.000 0.653 80 G HN 0.211 nan 8.290 nan 0.000 0.518 81 W N 1.626 123.027 121.300 0.169 0.000 2.253 81 W HA 0.598 5.255 4.660 -0.006 0.000 0.322 81 W C 0.704 177.319 176.519 0.160 0.000 1.342 81 W CA -0.112 57.359 57.345 0.210 0.000 1.218 81 W CB 0.520 30.162 29.460 0.304 0.000 1.205 81 W HN 0.164 nan 8.180 nan 0.000 0.551 82 E N 3.356 123.743 120.200 0.313 0.000 2.222 82 E HA 0.667 5.014 4.350 -0.006 0.000 0.267 82 E C -0.949 175.838 176.600 0.313 0.000 0.884 82 E CA -0.973 55.505 56.400 0.130 0.000 0.764 82 E CB 1.862 31.587 29.700 0.042 0.000 1.169 82 E HN 0.299 nan 8.360 nan 0.000 0.413 83 F N -1.314 118.708 119.950 0.120 0.000 2.799 83 F HA 0.258 4.782 4.527 -0.005 0.000 0.316 83 F C -1.232 174.612 175.800 0.075 0.000 1.155 83 F CA -1.469 56.592 58.000 0.101 0.000 0.916 83 F CB 0.571 39.643 39.000 0.120 0.000 1.294 83 F HN 0.171 nan 8.300 nan 0.000 0.447 84 D N 1.359 121.915 120.400 0.260 0.000 2.346 84 D HA 0.272 4.908 4.640 -0.006 0.000 0.267 84 D C 1.277 177.683 176.300 0.177 0.000 1.320 84 D CA 0.854 54.938 54.000 0.141 0.000 0.951 84 D CB 1.252 42.132 40.800 0.133 0.000 1.079 84 D HN 0.873 nan 8.370 nan 0.000 0.509 85 G N 2.364 111.174 108.800 0.016 0.000 2.443 85 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.219 85 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.219 85 G C 1.400 176.357 174.900 0.094 0.000 1.131 85 G CA 0.858 45.987 45.100 0.049 0.000 0.775 85 G HN 0.548 nan 8.290 nan 0.000 0.547 86 S N 0.711 116.451 115.700 0.067 0.000 2.561 86 S HA -0.007 4.459 4.470 -0.006 0.000 0.225 86 S C 2.100 176.743 174.600 0.072 0.000 0.977 86 S CA 1.153 59.388 58.200 0.059 0.000 0.926 86 S CB -0.152 63.072 63.200 0.039 0.000 0.769 86 S HN 0.466 nan 8.310 nan 0.000 0.533 87 S N 0.473 116.233 115.700 0.101 0.000 2.593 87 S HA 0.246 4.713 4.470 -0.006 0.000 0.217 87 S C 0.348 175.002 174.600 0.090 0.000 0.966 87 S CA -0.422 57.833 58.200 0.091 0.000 0.914 87 S CB -0.398 62.861 63.200 0.098 0.000 0.776 87 S HN 0.281 nan 8.310 nan 0.000 0.523 88 V N 2.617 122.596 119.914 0.109 0.000 2.461 88 V HA 0.492 4.609 4.120 -0.006 0.000 0.275 88 V C -0.075 176.057 176.094 0.063 0.000 1.047 88 V CA -0.435 61.922 62.300 0.096 0.000 0.955 88 V CB 0.659 32.570 31.823 0.146 0.000 0.988 88 V HN 0.559 nan 8.190 nan 0.000 0.471 89 K N 4.301 124.729 120.400 0.045 0.000 2.482 89 K HA 0.781 5.098 4.320 -0.006 0.000 0.251 89 K C -0.710 175.914 176.600 0.040 0.000 0.936 89 K CA -0.495 55.819 56.287 0.045 0.000 0.791 89 K CB 1.985 34.517 32.500 0.053 0.000 1.213 89 K HN 0.705 nan 8.250 nan 0.000 0.428 90 A N 3.887 126.729 122.820 0.037 0.000 2.343 90 A HA 0.238 4.554 4.320 -0.006 0.000 0.305 90 A C -0.630 177.101 177.584 0.246 0.000 1.308 90 A CA -0.602 51.459 52.037 0.041 0.000 0.949 90 A CB -0.141 18.744 19.000 -0.192 0.000 1.148 90 A HN 0.740 nan 8.150 nan 0.000 0.545 91 N N 3.322 122.186 118.700 0.274 0.000 2.521 91 N HA -0.013 4.724 4.740 -0.006 0.000 0.236 91 N C 0.862 176.594 175.510 0.371 0.000 1.067 91 N CA -0.634 52.586 53.050 0.282 0.000 0.939 91 N CB 0.140 38.721 38.487 0.157 0.000 1.201 91 N HN 0.870 nan 8.380 nan 0.000 0.511 92 W N 4.743 126.177 121.300 0.223 0.000 2.342 92 W HA -0.163 4.495 4.660 -0.004 0.000 0.297 92 W C 0.759 177.271 176.519 -0.011 0.000 1.213 92 W CA 1.093 58.464 57.345 0.043 0.000 1.251 92 W CB 0.269 29.778 29.460 0.080 0.000 1.136 92 W HN 0.497 nan 8.180 nan 0.000 0.526 93 K N 0.237 120.739 120.400 0.170 0.000 2.097 93 K HA -0.229 4.087 4.320 -0.006 0.000 0.206 93 K C 1.998 178.565 176.600 -0.055 0.000 1.049 93 K CA 1.664 57.980 56.287 0.049 0.000 0.933 93 K CB -0.255 32.317 32.500 0.120 0.000 0.717 93 K HN -0.141 nan 8.250 nan 0.000 0.442 94 K N 1.425 121.816 120.400 -0.015 0.000 2.057 94 K HA -0.108 4.209 4.320 -0.006 0.000 0.206 94 K C 1.907 178.441 176.600 -0.109 0.000 1.050 94 K CA 0.860 57.126 56.287 -0.034 0.000 0.935 94 K CB -0.410 32.097 32.500 0.012 0.000 0.715 94 K HN -0.001 nan 8.250 nan 0.000 0.439 95 L N 0.466 121.586 121.223 -0.171 0.000 2.012 95 L HA -0.141 4.196 4.340 -0.006 0.000 0.210 95 L C 1.858 178.487 176.870 -0.401 0.000 1.073 95 L CA 1.596 56.257 54.840 -0.299 0.000 0.748 95 L CB -0.408 41.352 42.059 -0.498 0.000 0.891 95 L HN 0.186 nan 8.230 nan 0.000 0.431 96 I N -0.043 120.208 120.570 -0.533 0.000 2.252 96 I HA -0.218 3.948 4.170 -0.006 0.000 0.245 96 I C 2.702 178.673 176.117 -0.244 0.000 1.102 96 I CA 1.431 62.442 61.300 -0.481 0.000 1.385 96 I CB -1.978 35.696 38.000 -0.542 0.000 1.064 96 I HN 0.369 nan 8.210 nan 0.000 0.414 97 A N 1.013 123.735 122.820 -0.163 0.000 1.902 97 A HA -0.139 4.178 4.320 -0.006 0.000 0.217 97 A C 2.600 180.129 177.584 -0.092 0.000 1.181 97 A CA 2.101 54.088 52.037 -0.082 0.000 0.623 97 A CB -0.825 18.148 19.000 -0.046 0.000 0.818 97 A HN 0.410 nan 8.150 nan 0.000 0.443 98 A N -0.044 122.706 122.820 -0.116 0.000 1.883 98 A HA -0.208 4.109 4.320 -0.006 0.000 0.217 98 A C 2.198 179.702 177.584 -0.133 0.000 1.186 98 A CA 2.139 54.111 52.037 -0.109 0.000 0.624 98 A CB -0.464 18.472 19.000 -0.106 0.000 0.822 98 A HN 0.449 nan 8.150 nan 0.000 0.444 99 K N -0.097 120.196 120.400 -0.178 0.000 2.057 99 K HA -0.181 4.136 4.320 -0.006 0.000 0.206 99 K C 1.551 178.010 176.600 -0.235 0.000 1.050 99 K CA 1.755 57.917 56.287 -0.209 0.000 0.935 99 K CB -0.505 31.847 32.500 -0.246 0.000 0.715 99 K HN 0.399 nan 8.250 nan 0.000 0.439 100 N N 1.618 120.202 118.700 -0.193 0.000 2.104 100 N HA -0.186 4.551 4.740 -0.006 0.000 0.190 100 N C 1.739 177.196 175.510 -0.088 0.000 1.024 100 N CA 1.461 54.424 53.050 -0.145 0.000 0.853 100 N CB -0.328 38.199 38.487 0.066 0.000 1.008 100 N HN 0.348 nan 8.380 nan 0.000 0.424 101 E N 0.767 120.929 120.200 -0.064 0.000 2.072 101 E HA 0.034 4.381 4.350 -0.006 0.000 0.191 101 E C 1.780 178.329 176.600 -0.084 0.000 0.985 101 E CA 1.220 57.593 56.400 -0.045 0.000 0.801 101 E CB -0.393 29.281 29.700 -0.043 0.000 0.750 101 E HN 0.301 nan 8.360 nan 0.000 0.452 102 A N 0.040 122.787 122.820 -0.122 0.000 1.908 102 A HA -0.163 4.154 4.320 -0.006 0.000 0.218 102 A C 2.484 179.963 177.584 -0.175 0.000 1.181 102 A CA 1.815 53.769 52.037 -0.138 0.000 0.627 102 A CB -0.798 18.115 19.000 -0.145 0.000 0.818 102 A HN 0.206 nan 8.150 nan 0.000 0.445 103 V N -0.438 119.329 119.914 -0.244 0.000 2.379 103 V HA -0.192 3.924 4.120 -0.006 0.000 0.245 103 V C 2.459 178.454 176.094 -0.164 0.000 1.044 103 V CA 1.756 63.883 62.300 -0.289 0.000 1.036 103 V CB -0.790 30.724 31.823 -0.515 0.000 0.664 103 V HN 0.573 nan 8.190 nan 0.000 0.453 104 L N 0.535 121.723 121.223 -0.057 0.000 2.079 104 L HA -0.205 4.131 4.340 -0.006 0.000 0.210 104 L C 2.033 178.876 176.870 -0.046 0.000 1.081 104 L CA 2.070 56.947 54.840 0.063 0.000 0.752 104 L CB -0.905 41.225 42.059 0.120 0.000 0.896 104 L HN 0.302 nan 8.230 nan 0.000 0.433 105 D N -0.471 119.879 120.400 -0.083 0.000 2.144 105 D HA -0.161 4.475 4.640 -0.006 0.000 0.199 105 D C 2.280 178.482 176.300 -0.162 0.000 0.984 105 D CA 1.718 55.658 54.000 -0.099 0.000 0.834 105 D CB -0.070 40.675 40.800 -0.092 0.000 0.955 105 D HN 0.455 nan 8.370 nan 0.000 0.465 106 I N 0.967 121.394 120.570 -0.239 0.000 2.286 106 I HA -0.214 3.953 4.170 -0.006 0.000 0.245 106 I C 2.080 177.868 176.117 -0.548 0.000 1.104 106 I CA 0.568 61.599 61.300 -0.449 0.000 1.397 106 I CB -0.212 37.483 38.000 -0.508 0.000 1.072 106 I HN -0.077 nan 8.210 nan 0.000 0.417 107 N N 1.515 120.034 118.700 -0.302 0.000 2.018 107 N HA -0.211 4.525 4.740 -0.006 0.000 0.196 107 N C 1.825 177.264 175.510 -0.117 0.000 1.043 107 N CA 1.575 54.523 53.050 -0.171 0.000 0.856 107 N CB -0.382 38.074 38.487 -0.052 0.000 1.042 107 N HN 0.345 nan 8.380 nan 0.000 0.423 108 K N 0.544 120.889 120.400 -0.092 0.000 2.063 108 K HA -0.077 4.240 4.320 -0.006 0.000 0.208 108 K C 2.247 178.833 176.600 -0.023 0.000 1.048 108 K CA 1.233 57.489 56.287 -0.053 0.000 0.928 108 K CB -0.261 32.212 32.500 -0.045 0.000 0.713 108 K HN 0.080 nan 8.250 nan 0.000 0.442 109 S N -0.128 115.537 115.700 -0.057 0.000 2.368 109 S HA -0.156 4.311 4.470 -0.006 0.000 0.225 109 S C 1.821 176.515 174.600 0.157 0.000 1.030 109 S CA 1.059 59.260 58.200 0.002 0.000 0.999 109 S CB -0.192 62.969 63.200 -0.065 0.000 0.844 109 S HN 0.265 nan 8.310 nan 0.000 0.459 110 Y N 1.601 121.896 120.300 -0.008 0.000 2.286 110 Y HA 0.184 4.729 4.550 -0.007 0.000 0.293 110 Y C 2.499 178.478 175.900 0.133 0.000 1.124 110 Y CA 0.629 58.752 58.100 0.039 0.000 1.178 110 Y CB -1.137 37.349 38.460 0.043 0.000 1.010 110 Y HN 0.483 nan 8.280 nan 0.000 0.536 111 E N -0.178 120.136 120.200 0.191 0.000 2.077 111 E HA -0.151 4.196 4.350 -0.006 0.000 0.193 111 E C 2.508 179.202 176.600 0.155 0.000 0.989 111 E CA 1.125 57.581 56.400 0.093 0.000 0.800 111 E CB -0.412 29.252 29.700 -0.060 0.000 0.746 111 E HN 0.451 nan 8.360 nan 0.000 0.452 112 G N 0.855 109.726 108.800 0.118 0.000 2.442 112 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.219 112 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.219 112 G C 1.544 176.523 174.900 0.133 0.000 1.141 112 G CA 1.011 46.173 45.100 0.103 0.000 0.763 112 G HN 0.217 nan 8.290 nan 0.000 0.554 113 M N -0.627 119.066 119.600 0.155 0.000 2.229 113 M HA 0.122 4.598 4.480 -0.006 0.000 0.264 113 M C 2.247 178.619 176.300 0.121 0.000 1.063 113 M CA 0.849 56.234 55.300 0.143 0.000 1.114 113 M CB -0.320 32.340 32.600 0.100 0.000 1.387 113 M HN 0.186 nan 8.290 nan 0.000 0.420 114 F N 1.411 121.429 119.950 0.113 0.000 2.051 114 F HA -0.205 4.319 4.527 -0.006 0.000 0.296 114 F C 2.332 178.173 175.800 0.068 0.000 1.122 114 F CA 1.525 59.583 58.000 0.097 0.000 1.201 114 F CB -0.745 38.300 39.000 0.075 0.000 0.978 114 F HN 0.183 nan 8.300 nan 0.000 0.472 115 N N 0.257 119.102 118.700 0.242 0.000 2.132 115 N HA -0.188 4.548 4.740 -0.006 0.000 0.191 115 N C 1.175 176.744 175.510 0.099 0.000 1.015 115 N CA 1.769 54.902 53.050 0.139 0.000 0.864 115 N CB -0.605 37.940 38.487 0.097 0.000 1.006 115 N HN 0.294 nan 8.380 nan 0.000 0.430 116 D N -0.672 119.783 120.400 0.092 0.000 2.348 116 D HA 0.040 4.677 4.640 -0.006 0.000 0.211 116 D C -0.063 176.257 176.300 0.033 0.000 0.998 116 D CA 0.508 54.545 54.000 0.061 0.000 0.873 116 D CB 0.050 40.890 40.800 0.066 0.000 0.925 116 D HN 0.086 nan 8.370 nan 0.000 0.524 117 T N 1.396 115.962 114.554 0.020 0.000 2.733 117 T HA 0.219 4.565 4.350 -0.006 0.000 0.294 117 T C 0.127 174.797 174.700 -0.051 0.000 0.956 117 T CA -0.587 61.474 62.100 -0.064 0.000 0.987 117 T CB 1.817 70.588 68.868 -0.162 0.000 0.920 117 T HN -0.216 nan 8.240 nan 0.000 0.470 118 E N 1.826 121.989 120.200 -0.061 0.000 2.376 118 E HA 0.402 4.748 4.350 -0.006 0.000 0.266 118 E C 1.319 177.892 176.600 -0.044 0.000 1.009 118 E CA 0.974 57.354 56.400 -0.034 0.000 0.902 118 E CB 0.098 29.775 29.700 -0.039 0.000 0.972 118 E HN 0.897 nan 8.360 nan 0.000 0.439 119 G N 3.176 111.986 108.800 0.016 0.000 2.159 119 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.256 119 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.256 119 G C -0.267 174.681 174.900 0.080 0.000 0.977 119 G CA 0.256 45.381 45.100 0.042 0.000 0.652 119 G HN 0.439 nan 8.290 nan 0.000 0.531 120 L N 2.026 123.294 121.223 0.074 0.000 2.324 120 L HA 0.640 4.976 4.340 -0.006 0.000 0.274 120 L C -1.120 175.950 176.870 0.333 0.000 1.012 120 L CA -1.230 53.675 54.840 0.108 0.000 0.859 120 L CB 1.189 43.172 42.059 -0.126 0.000 1.224 120 L HN 0.070 nan 8.230 nan 0.000 0.429 121 D N 3.907 124.543 120.400 0.395 0.000 2.192 121 D HA 0.259 4.895 4.640 -0.006 0.000 0.246 121 D C -0.900 175.502 176.300 0.170 0.000 1.042 121 D CA 0.023 54.205 54.000 0.304 0.000 0.847 121 D CB 1.944 42.888 40.800 0.241 0.000 1.186 121 D HN 0.275 nan 8.370 nan 0.000 0.461 122 F N 2.082 121.809 119.950 -0.373 0.000 2.404 122 F HA 0.496 5.020 4.527 -0.004 0.000 0.339 122 F C -1.203 174.136 175.800 -0.768 0.000 1.105 122 F CA -0.725 56.827 58.000 -0.747 0.000 1.087 122 F CB 0.589 38.828 39.000 -1.269 0.000 1.143 122 F HN 0.106 nan 8.300 nan 0.000 0.491 123 F N 6.837 126.053 119.950 -1.222 0.000 2.507 123 F HA 0.399 4.923 4.527 -0.005 0.000 0.328 123 F C -0.848 174.327 175.800 -1.042 0.000 1.136 123 F CA -0.995 56.523 58.000 -0.804 0.000 0.930 123 F CB 1.632 40.351 39.000 -0.469 0.000 1.166 123 F HN 0.308 nan 8.300 nan 0.000 0.436 124 L N 4.094 125.062 121.223 -0.424 0.000 2.313 124 L HA 0.828 5.164 4.340 -0.006 0.000 0.282 124 L C 0.148 176.954 176.870 -0.106 0.000 1.092 124 L CA 0.627 55.358 54.840 -0.181 0.000 0.831 124 L CB 0.008 42.113 42.059 0.077 0.000 1.159 124 L HN 0.772 nan 8.230 nan 0.000 0.442 125 G N 3.209 111.902 108.800 -0.179 0.000 2.339 125 G HA2 -0.019 3.937 3.960 -0.006 0.000 0.275 125 G HA3 -0.019 3.937 3.960 -0.006 0.000 0.275 125 G C -2.073 172.609 174.900 -0.363 0.000 1.323 125 G CA -0.692 44.325 45.100 -0.138 0.000 0.927 125 G HN 0.491 nan 8.290 nan 0.000 0.486 126 W N 1.188 122.419 121.300 -0.115 0.000 2.314 126 W HA 0.609 5.267 4.660 -0.005 0.000 0.310 126 W C 0.635 177.084 176.519 -0.116 0.000 1.075 126 W CA 0.274 57.534 57.345 -0.141 0.000 1.253 126 W CB 1.813 31.173 29.460 -0.166 0.000 1.238 126 W HN 0.858 nan 8.180 nan 0.000 0.440 127 G N 1.984 110.793 108.800 0.014 0.000 2.367 127 G HA2 0.633 4.590 3.960 -0.006 0.000 0.314 127 G HA3 0.633 4.590 3.960 -0.006 0.000 0.314 127 G C -0.623 174.285 174.900 0.013 0.000 1.130 127 G CA -0.509 44.579 45.100 -0.020 0.000 0.864 127 G HN 0.437 nan 8.290 nan 0.000 0.486 128 S N 0.497 116.194 115.700 -0.004 0.000 2.625 128 S HA 0.583 5.050 4.470 -0.006 0.000 0.271 128 S C -1.309 173.279 174.600 -0.020 0.000 1.161 128 S CA -0.944 57.254 58.200 -0.004 0.000 0.820 128 S CB 1.544 64.746 63.200 0.003 0.000 1.137 128 S HN 0.345 nan 8.310 nan 0.000 0.470 129 L N 2.204 123.415 121.223 -0.020 0.000 2.295 129 L HA 0.484 4.821 4.340 -0.006 0.000 0.288 129 L C 1.473 178.328 176.870 -0.026 0.000 1.079 129 L CA 0.257 55.081 54.840 -0.026 0.000 0.830 129 L CB 0.139 42.182 42.059 -0.025 0.000 1.200 129 L HN 1.066 nan 8.230 nan 0.000 0.438 130 E N 1.696 121.878 120.200 -0.029 0.000 2.076 130 E HA -0.021 4.326 4.350 -0.006 0.000 0.190 130 E C 0.204 176.787 176.600 -0.028 0.000 0.979 130 E CA 0.823 57.206 56.400 -0.028 0.000 0.807 130 E CB 0.566 30.248 29.700 -0.029 0.000 0.761 130 E HN 0.753 nan 8.360 nan 0.000 0.454 131 S N -1.654 114.027 115.700 -0.031 0.000 2.819 131 S HA 0.252 4.719 4.470 -0.006 0.000 0.299 131 S C 0.337 174.914 174.600 -0.038 0.000 1.192 131 S CA -0.878 57.302 58.200 -0.033 0.000 0.847 131 S CB 0.957 64.138 63.200 -0.031 0.000 1.224 131 S HN 0.054 nan 8.310 nan 0.000 0.537 132 K N 0.353 120.727 120.400 -0.043 0.000 2.218 132 K HA -0.043 4.274 4.320 -0.006 0.000 0.205 132 K C 0.029 176.592 176.600 -0.061 0.000 1.046 132 K CA 1.762 58.016 56.287 -0.056 0.000 0.933 132 K CB -0.346 32.120 32.500 -0.057 0.000 0.728 132 K HN 0.590 nan 8.250 nan 0.000 0.454 133 N N -0.814 117.857 118.700 -0.048 0.000 2.307 133 N HA 0.117 4.854 4.740 -0.006 0.000 0.248 133 N C -1.907 173.589 175.510 -0.023 0.000 1.322 133 N CA -0.263 52.763 53.050 -0.040 0.000 0.861 133 N CB 1.965 40.425 38.487 -0.045 0.000 1.303 133 N HN -0.186 nan 8.380 nan 0.000 0.498 134 V N 1.064 120.961 119.914 -0.027 0.000 2.482 134 V HA 0.454 4.570 4.120 -0.006 0.000 0.295 134 V C -0.535 175.539 176.094 -0.034 0.000 1.026 134 V CA -0.829 61.455 62.300 -0.027 0.000 0.856 134 V CB 2.072 33.877 31.823 -0.030 0.000 1.001 134 V HN -0.215 nan 8.190 nan 0.000 0.424 135 V N 5.716 125.605 119.914 -0.042 0.000 2.384 135 V HA 0.520 4.637 4.120 -0.006 0.000 0.287 135 V C 0.005 176.052 176.094 -0.079 0.000 1.020 135 V CA -0.612 61.651 62.300 -0.061 0.000 0.850 135 V CB 2.017 33.792 31.823 -0.080 0.000 0.987 135 V HN 0.755 nan 8.190 nan 0.000 0.436 136 V N 3.968 123.845 119.914 -0.062 0.000 2.617 136 V HA 0.785 4.901 4.120 -0.006 0.000 0.298 136 V C -0.364 175.696 176.094 -0.057 0.000 1.048 136 V CA -0.548 61.717 62.300 -0.059 0.000 0.964 136 V CB 1.751 33.553 31.823 -0.036 0.000 1.004 136 V HN 0.469 nan 8.190 nan 0.000 0.466 137 V N 5.473 125.351 119.914 -0.059 0.000 2.378 137 V HA 0.601 4.717 4.120 -0.006 0.000 0.288 137 V C 0.253 176.358 176.094 0.019 0.000 1.016 137 V CA -0.487 61.791 62.300 -0.036 0.000 0.840 137 V CB 1.165 32.937 31.823 -0.085 0.000 0.994 137 V HN 1.023 nan 8.190 nan 0.000 0.431 138 R N 2.409 122.952 120.500 0.073 0.000 2.856 138 R HA 0.511 4.847 4.340 -0.006 0.000 0.258 138 R C 0.602 176.993 176.300 0.152 0.000 1.066 138 R CA -0.886 55.263 56.100 0.082 0.000 1.045 138 R CB 1.642 31.969 30.300 0.046 0.000 1.178 138 R HN 0.563 nan 8.270 nan 0.000 0.499 139 E N 0.537 120.803 120.200 0.110 0.000 2.072 139 E HA -0.090 4.257 4.350 -0.006 0.000 0.191 139 E C 0.868 177.587 176.600 0.198 0.000 0.985 139 E CA 1.663 58.148 56.400 0.142 0.000 0.801 139 E CB 0.149 29.897 29.700 0.080 0.000 0.750 139 E HN 0.696 nan 8.360 nan 0.000 0.452 140 T N -4.195 110.353 114.554 -0.010 0.000 2.742 140 T HA 0.615 4.961 4.350 -0.006 0.000 0.282 140 T C 0.831 175.012 174.700 -0.866 0.000 1.025 140 T CA -0.198 61.640 62.100 -0.437 0.000 1.020 140 T CB 1.620 70.300 68.868 -0.313 0.000 1.317 140 T HN -0.096 nan 8.240 nan 0.000 0.538 141 A N -0.142 121.769 122.820 -1.515 0.000 2.167 141 A HA 0.183 4.499 4.320 -0.006 0.000 0.214 141 A C 0.975 178.252 177.584 -0.512 0.000 1.151 141 A CA 0.620 51.961 52.037 -1.159 0.000 0.735 141 A CB -0.917 17.158 19.000 -1.541 0.000 0.802 141 A HN 0.841 nan 8.150 nan 0.000 0.467 142 D N 0.662 120.819 120.400 -0.406 0.000 2.382 142 D HA 0.085 4.722 4.640 -0.006 0.000 0.259 142 D C -1.438 174.766 176.300 -0.159 0.000 1.224 142 D CA -1.957 51.905 54.000 -0.229 0.000 0.894 142 D CB 1.046 41.740 40.800 -0.177 0.000 1.127 142 D HN 0.128 nan 8.370 nan 0.000 0.487 143 P HA -0.140 nan 4.420 nan 0.000 0.229 143 P C 0.334 177.600 177.300 -0.057 0.000 1.150 143 P CA 0.917 63.972 63.100 -0.075 0.000 0.765 143 P CB 0.044 31.708 31.700 -0.061 0.000 0.783 144 K N -0.745 119.618 120.400 -0.061 0.000 2.358 144 K HA 0.160 4.477 4.320 -0.006 0.000 0.200 144 K C 0.895 177.471 176.600 -0.041 0.000 1.030 144 K CA -0.121 56.140 56.287 -0.044 0.000 1.097 144 K CB -0.040 32.435 32.500 -0.040 0.000 0.862 144 K HN 0.054 nan 8.250 nan 0.000 0.534 145 S N 1.266 116.934 115.700 -0.053 0.000 2.584 145 S HA 0.374 4.840 4.470 -0.006 0.000 0.270 145 S C 0.536 175.127 174.600 -0.016 0.000 1.346 145 S CA -0.642 57.535 58.200 -0.038 0.000 1.018 145 S CB 0.882 64.049 63.200 -0.055 0.000 0.899 145 S HN 0.316 nan 8.310 nan 0.000 0.542 146 A N 1.784 124.604 122.820 -0.000 0.000 2.511 146 A HA 0.424 4.740 4.320 -0.006 0.000 0.242 146 A C 0.280 177.873 177.584 0.016 0.000 1.069 146 A CA -0.625 51.418 52.037 0.009 0.000 0.763 146 A CB -0.369 18.641 19.000 0.017 0.000 1.001 146 A HN 0.913 nan 8.150 nan 0.000 0.498 147 V N 4.040 123.960 119.914 0.011 0.000 2.585 147 V HA 0.008 4.124 4.120 -0.006 0.000 0.296 147 V C 1.161 177.269 176.094 0.023 0.000 1.035 147 V CA 0.508 62.815 62.300 0.011 0.000 1.084 147 V CB 0.710 32.533 31.823 -0.001 0.000 0.953 147 V HN 1.066 nan 8.190 nan 0.000 0.483 148 K N 2.738 123.156 120.400 0.030 0.000 2.141 148 K HA 0.195 4.512 4.320 -0.006 0.000 0.202 148 K C 0.390 177.013 176.600 0.039 0.000 1.045 148 K CA 0.588 56.902 56.287 0.045 0.000 0.971 148 K CB 0.357 32.894 32.500 0.063 0.000 0.795 148 K HN 0.665 nan 8.250 nan 0.000 0.459 149 E N 0.058 120.260 120.200 0.005 0.000 2.343 149 E HA 0.240 4.587 4.350 -0.006 0.000 0.278 149 E C -1.642 174.919 176.600 -0.065 0.000 0.910 149 E CA -0.604 55.781 56.400 -0.025 0.000 0.757 149 E CB 2.119 31.773 29.700 -0.077 0.000 1.218 149 E HN -0.051 nan 8.360 nan 0.000 0.435 150 R N 4.251 124.718 120.500 -0.055 0.000 2.246 150 R HA 0.421 4.758 4.340 -0.006 0.000 0.332 150 R C -1.072 175.190 176.300 -0.063 0.000 0.974 150 R CA -0.424 55.639 56.100 -0.062 0.000 0.837 150 R CB 0.347 30.620 30.300 -0.045 0.000 1.145 150 R HN 0.453 nan 8.270 nan 0.000 0.467 151 L N 3.972 125.144 121.223 -0.085 0.000 2.275 151 L HA 0.361 4.697 4.340 -0.006 0.000 0.288 151 L C 0.216 177.105 176.870 0.033 0.000 1.046 151 L CA -0.619 54.208 54.840 -0.022 0.000 0.805 151 L CB 1.575 43.556 42.059 -0.130 0.000 1.193 151 L HN 0.558 nan 8.230 nan 0.000 0.426 152 Q N 2.624 122.468 119.800 0.073 0.000 2.286 152 Q HA 0.577 4.913 4.340 -0.006 0.000 0.257 152 Q C -0.908 175.166 176.000 0.124 0.000 0.941 152 Q CA -0.435 55.400 55.803 0.053 0.000 0.912 152 Q CB 1.413 30.159 28.738 0.013 0.000 1.192 152 Q HN 0.777 nan 8.270 nan 0.000 0.410 153 A N 4.248 127.119 122.820 0.086 0.000 2.353 153 A HA 0.286 4.602 4.320 -0.006 0.000 0.299 153 A C -0.548 177.076 177.584 0.066 0.000 1.089 153 A CA -0.726 51.388 52.037 0.128 0.000 0.736 153 A CB 1.270 20.329 19.000 0.097 0.000 1.195 153 A HN 0.896 nan 8.150 nan 0.000 0.447 154 D N 0.732 121.188 120.400 0.094 0.000 2.117 154 D HA -0.008 4.629 4.640 -0.006 0.000 0.198 154 D C 0.245 176.392 176.300 -0.255 0.000 0.982 154 D CA 1.796 55.761 54.000 -0.059 0.000 0.828 154 D CB 0.052 40.871 40.800 0.032 0.000 0.967 154 D HN 0.687 nan 8.370 nan 0.000 0.464 155 H N -1.037 118.145 119.070 0.187 0.000 2.717 155 H HA 0.501 5.053 4.556 -0.006 0.000 0.366 155 H C -0.393 175.031 175.328 0.159 0.000 1.132 155 H CA -0.633 55.529 56.048 0.190 0.000 1.180 155 H CB 2.113 32.119 29.762 0.407 0.000 1.678 155 H HN -0.139 nan 8.280 nan 0.000 0.537 156 I N 3.238 123.899 120.570 0.152 0.000 2.466 156 I HA 0.115 4.281 4.170 -0.006 0.000 0.289 156 I C -0.885 175.309 176.117 0.128 0.000 1.026 156 I CA -0.830 60.529 61.300 0.097 0.000 1.078 156 I CB 2.330 40.328 38.000 -0.004 0.000 1.249 156 I HN 0.129 nan 8.210 nan 0.000 0.429 157 L N 7.818 129.154 121.223 0.189 0.000 2.305 157 L HA 0.537 4.874 4.340 -0.006 0.000 0.284 157 L C -0.989 175.957 176.870 0.128 0.000 1.013 157 L CA -0.249 54.720 54.840 0.215 0.000 0.819 157 L CB 1.251 43.461 42.059 0.252 0.000 1.227 157 L HN 0.431 nan 8.230 nan 0.000 0.417 158 L N 6.160 127.452 121.223 0.113 0.000 2.260 158 L HA 0.677 5.013 4.340 -0.006 0.000 0.289 158 L C 0.360 177.288 176.870 0.095 0.000 1.057 158 L CA -0.285 54.603 54.840 0.080 0.000 0.811 158 L CB 1.195 43.291 42.059 0.062 0.000 1.184 158 L HN 0.857 nan 8.230 nan 0.000 0.429 159 A N 1.096 123.966 122.820 0.084 0.000 3.292 159 A HA 0.246 4.562 4.320 -0.006 0.000 0.231 159 A C 0.790 178.424 177.584 0.084 0.000 0.952 159 A CA -0.268 51.826 52.037 0.095 0.000 1.044 159 A CB -0.085 18.980 19.000 0.107 0.000 1.236 159 A HN 0.707 nan 8.150 nan 0.000 0.525 160 T N -2.565 112.032 114.554 0.071 0.000 3.194 160 T HA 0.437 4.783 4.350 -0.006 0.000 0.251 160 T C 1.361 176.122 174.700 0.102 0.000 1.132 160 T CA 0.967 63.103 62.100 0.060 0.000 1.028 160 T CB -0.331 68.557 68.868 0.034 0.000 0.976 160 T HN 2.036 nan 8.240 nan 0.000 0.535 161 G N 1.910 110.783 108.800 0.122 0.000 2.575 161 G HA2 -0.153 3.803 3.960 -0.006 0.000 0.267 161 G HA3 -0.153 3.803 3.960 -0.006 0.000 0.267 161 G C 0.008 175.017 174.900 0.182 0.000 1.264 161 G CA 0.086 45.281 45.100 0.158 0.000 0.935 161 G HN 1.480 nan 8.290 nan 0.000 0.568 162 S N -1.472 114.369 115.700 0.234 0.000 2.745 162 S HA 0.823 5.290 4.470 -0.006 0.000 0.306 162 S C -0.734 174.122 174.600 0.426 0.000 1.137 162 S CA 0.075 58.436 58.200 0.269 0.000 0.900 162 S CB 2.695 66.024 63.200 0.214 0.000 1.176 162 S HN 1.602 nan 8.310 nan 0.000 0.520 163 W N 0.679 122.041 121.300 0.104 0.000 3.167 163 W HA 0.426 5.082 4.660 -0.006 0.000 0.324 163 W C -3.316 173.253 176.519 0.083 0.000 1.230 163 W CA -2.421 54.986 57.345 0.103 0.000 1.184 163 W CB 1.828 31.352 29.460 0.107 0.000 1.414 163 W HN 0.483 nan 8.180 nan 0.000 0.551 164 P HA -0.021 nan 4.420 nan 0.000 0.267 164 P C -0.797 176.468 177.300 -0.059 0.000 1.205 164 P CA 0.501 63.472 63.100 -0.215 0.000 0.765 164 P CB 0.577 32.047 31.700 -0.382 0.000 0.828 165 Q N 2.958 122.761 119.800 0.004 0.000 2.296 165 Q HA 0.276 4.613 4.340 -0.006 0.000 0.262 165 Q C -0.822 175.187 176.000 0.015 0.000 0.981 165 Q CA -0.071 55.760 55.803 0.046 0.000 0.905 165 Q CB 0.296 29.067 28.738 0.054 0.000 1.186 165 Q HN 0.314 nan 8.270 nan 0.000 0.399 166 M N 6.297 125.918 119.600 0.035 0.000 2.078 166 M HA 0.373 4.849 4.480 -0.006 0.000 0.320 166 M C -2.290 174.024 176.300 0.023 0.000 0.969 166 M CA -2.510 52.800 55.300 0.016 0.000 0.929 166 M CB 0.804 33.415 32.600 0.018 0.000 1.504 166 M HN 0.507 nan 8.290 nan 0.000 0.419 167 P HA 0.213 nan 4.420 nan 0.000 0.268 167 P C -0.427 176.878 177.300 0.008 0.000 1.205 167 P CA -0.276 62.833 63.100 0.014 0.000 0.771 167 P CB 0.441 32.147 31.700 0.009 0.000 0.858 168 A N 4.725 127.551 122.820 0.011 0.000 2.797 168 A HA 0.422 4.738 4.320 -0.006 0.000 0.296 168 A C 0.674 178.258 177.584 -0.001 0.000 1.580 168 A CA -0.460 51.580 52.037 0.005 0.000 1.277 168 A CB -1.421 17.584 19.000 0.009 0.000 1.101 168 A HN 0.596 nan 8.150 nan 0.000 0.562 169 I N -0.976 119.590 120.570 -0.008 0.000 2.740 169 I HA 0.659 4.825 4.170 -0.006 0.000 0.303 169 I C -2.685 173.425 176.117 -0.011 0.000 1.044 169 I CA -3.204 58.089 61.300 -0.012 0.000 1.064 169 I CB 2.048 40.035 38.000 -0.023 0.000 1.249 169 I HN 0.103 nan 8.210 nan 0.000 0.433 170 P HA 0.143 nan 4.420 nan 0.000 0.263 170 P C 0.718 178.031 177.300 0.022 0.000 1.195 170 P CA 0.862 63.965 63.100 0.005 0.000 0.762 170 P CB 0.609 32.317 31.700 0.013 0.000 0.799 171 G N 3.154 111.969 108.800 0.024 0.000 2.141 171 G HA2 -0.319 3.637 3.960 -0.006 0.000 0.242 171 G HA3 -0.319 3.637 3.960 -0.006 0.000 0.242 171 G C 0.726 175.621 174.900 -0.008 0.000 0.982 171 G CA 0.108 45.267 45.100 0.098 0.000 0.662 171 G HN 0.530 nan 8.290 nan 0.000 0.527 172 I N 1.827 122.367 120.570 -0.050 0.000 2.423 172 I HA -0.103 4.064 4.170 -0.006 0.000 0.254 172 I C 2.493 178.558 176.117 -0.086 0.000 1.151 172 I CA 2.391 63.661 61.300 -0.050 0.000 1.421 172 I CB -0.057 37.923 38.000 -0.034 0.000 1.079 172 I HN 0.506 nan 8.210 nan 0.000 0.431 173 E N -0.788 119.298 120.200 -0.190 0.000 2.478 173 E HA -0.224 4.123 4.350 -0.006 0.000 0.198 173 E C 0.977 177.423 176.600 -0.256 0.000 1.046 173 E CA 1.024 57.287 56.400 -0.228 0.000 0.870 173 E CB -0.722 28.819 29.700 -0.265 0.000 0.818 173 E HN 0.616 nan 8.360 nan 0.000 0.527 174 H N -0.312 118.748 119.070 -0.016 0.000 2.551 174 H HA 0.224 4.776 4.556 -0.006 0.000 0.271 174 H C 0.415 175.720 175.328 -0.038 0.000 0.984 174 H CA -0.252 55.782 56.048 -0.024 0.000 1.164 174 H CB 0.079 29.824 29.762 -0.027 0.000 1.437 174 H HN 0.136 nan 8.280 nan 0.000 0.550 175 C N 1.476 120.800 119.300 0.040 0.000 2.325 175 C HA 0.564 5.021 4.460 -0.006 0.000 0.370 175 C C 1.198 176.170 174.990 -0.030 0.000 1.217 175 C CA -0.705 58.307 59.018 -0.009 0.000 2.254 175 C CB 1.123 28.845 27.740 -0.029 0.000 2.282 175 C HN 0.422 nan 8.230 nan 0.000 0.564 176 I N -0.028 120.506 120.570 -0.060 0.000 3.264 176 I HA 0.859 5.025 4.170 -0.006 0.000 0.309 176 I C -0.021 176.016 176.117 -0.133 0.000 1.099 176 I CA -0.257 60.992 61.300 -0.084 0.000 0.989 176 I CB 1.847 39.800 38.000 -0.079 0.000 1.250 176 I HN 0.670 nan 8.210 nan 0.000 0.478 177 S N -0.013 115.572 115.700 -0.192 0.000 2.798 177 S HA 0.374 4.841 4.470 -0.006 0.000 0.312 177 S C 1.013 175.422 174.600 -0.319 0.000 1.122 177 S CA 0.028 58.075 58.200 -0.254 0.000 0.949 177 S CB 1.074 64.083 63.200 -0.318 0.000 1.235 177 S HN 0.947 nan 8.310 nan 0.000 0.552 178 S N 1.669 117.143 115.700 -0.378 0.000 2.380 178 S HA -0.272 4.195 4.470 -0.006 0.000 0.229 178 S C 1.550 176.021 174.600 -0.216 0.000 1.043 178 S CA 1.733 59.631 58.200 -0.503 0.000 1.038 178 S CB -1.412 61.614 63.200 -0.289 0.000 0.872 178 S HN 0.709 nan 8.310 nan 0.000 0.456 179 N N 2.244 120.836 118.700 -0.180 0.000 2.073 179 N HA -0.184 4.553 4.740 -0.006 0.000 0.199 179 N C 1.702 177.183 175.510 -0.049 0.000 1.023 179 N CA 2.234 55.150 53.050 -0.222 0.000 0.880 179 N CB -0.723 37.213 38.487 -0.918 0.000 1.052 179 N HN 0.625 nan 8.380 nan 0.000 0.449 180 E N 0.333 120.441 120.200 -0.154 0.000 2.158 180 E HA 0.159 4.505 4.350 -0.006 0.000 0.191 180 E C 1.939 178.673 176.600 0.223 0.000 0.982 180 E CA 0.784 57.258 56.400 0.124 0.000 0.823 180 E CB -0.386 29.331 29.700 0.028 0.000 0.766 180 E HN 0.384 nan 8.360 nan 0.000 0.468 181 A N 0.290 123.116 122.820 0.011 0.000 1.997 181 A HA -0.209 4.108 4.320 -0.006 0.000 0.221 181 A C 1.648 179.324 177.584 0.153 0.000 1.172 181 A CA 1.278 53.325 52.037 0.016 0.000 0.645 181 A CB -0.853 17.846 19.000 -0.503 0.000 0.813 181 A HN 0.268 nan 8.150 nan 0.000 0.454 182 F N -2.626 117.408 119.950 0.140 0.000 2.748 182 F HA 0.034 4.558 4.527 -0.006 0.000 0.299 182 F C 1.143 176.642 175.800 -0.501 0.000 1.154 182 F CA 0.824 58.736 58.000 -0.147 0.000 1.446 182 F CB -0.117 38.697 39.000 -0.310 0.000 1.112 182 F HN 0.325 nan 8.300 nan 0.000 0.584 183 Y N -1.412 119.141 120.300 0.422 0.000 2.527 183 Y HA 0.264 4.810 4.550 -0.006 0.000 0.247 183 Y C 0.397 176.499 175.900 0.335 0.000 1.138 183 Y CA -1.020 57.285 58.100 0.343 0.000 1.228 183 Y CB 0.068 38.731 38.460 0.340 0.000 1.252 183 Y HN -0.337 nan 8.280 nan 0.000 0.531 184 L N 3.300 124.818 121.223 0.492 0.000 2.601 184 L HA -0.032 4.305 4.340 -0.006 0.000 0.277 184 L C -1.358 175.806 176.870 0.491 0.000 1.219 184 L CA -1.113 53.977 54.840 0.416 0.000 0.915 184 L CB 0.195 42.439 42.059 0.309 0.000 1.160 184 L HN 0.077 nan 8.230 nan 0.000 0.494 185 P HA -0.039 nan 4.420 nan 0.000 0.219 185 P C -0.211 177.272 177.300 0.305 0.000 1.150 185 P CA 0.930 64.198 63.100 0.281 0.000 0.814 185 P CB 0.550 32.355 31.700 0.175 0.000 0.787 186 E N -0.607 119.696 120.200 0.171 0.000 2.277 186 E HA 0.348 4.694 4.350 -0.006 0.000 0.266 186 E C -2.584 173.811 176.600 -0.342 0.000 0.901 186 E CA -2.709 53.715 56.400 0.040 0.000 0.782 186 E CB 1.428 31.127 29.700 -0.002 0.000 1.228 186 E HN 0.001 nan 8.360 nan 0.000 0.424 187 P HA 0.141 nan 4.420 nan 0.000 0.276 187 P C -2.582 174.413 177.300 -0.510 0.000 1.235 187 P CA -1.362 61.144 63.100 -0.990 0.000 0.772 187 P CB 0.208 31.553 31.700 -0.591 0.000 0.871 188 P HA 0.188 nan 4.420 nan 0.000 0.275 188 P C 0.908 178.041 177.300 -0.278 0.000 1.228 188 P CA -0.247 62.614 63.100 -0.398 0.000 0.786 188 P CB 1.294 32.676 31.700 -0.531 0.000 0.927 189 R N 2.759 123.148 120.500 -0.186 0.000 2.057 189 R HA -0.020 4.316 4.340 -0.006 0.000 0.229 189 R C 0.348 176.577 176.300 -0.117 0.000 1.136 189 R CA 1.055 57.083 56.100 -0.120 0.000 0.952 189 R CB 0.170 30.420 30.300 -0.083 0.000 0.848 189 R HN 0.454 nan 8.270 nan 0.000 0.430 190 R N 0.322 120.744 120.500 -0.131 0.000 2.393 190 R HA 0.392 4.729 4.340 -0.006 0.000 0.315 190 R C -1.519 174.679 176.300 -0.171 0.000 0.952 190 R CA -0.486 55.544 56.100 -0.116 0.000 0.842 190 R CB 2.645 32.900 30.300 -0.075 0.000 1.163 190 R HN 0.041 nan 8.270 nan 0.000 0.450 191 V N 4.754 124.563 119.914 -0.175 0.000 2.789 191 V HA 0.546 4.662 4.120 -0.006 0.000 0.311 191 V C -1.615 174.422 176.094 -0.095 0.000 1.073 191 V CA -1.053 61.113 62.300 -0.222 0.000 0.921 191 V CB 2.056 33.583 31.823 -0.494 0.000 1.009 191 V HN 0.632 nan 8.190 nan 0.000 0.426 192 L N 6.179 127.360 121.223 -0.071 0.000 2.296 192 L HA 0.793 5.129 4.340 -0.006 0.000 0.286 192 L C 0.214 177.089 176.870 0.009 0.000 1.023 192 L CA 0.352 55.193 54.840 0.001 0.000 0.812 192 L CB 1.897 43.972 42.059 0.026 0.000 1.223 192 L HN 0.914 nan 8.230 nan 0.000 0.421 193 T N 2.428 117.017 114.554 0.059 0.000 2.749 193 T HA 0.602 4.949 4.350 -0.006 0.000 0.287 193 T C -0.248 174.491 174.700 0.063 0.000 0.970 193 T CA -0.721 61.418 62.100 0.065 0.000 0.980 193 T CB 0.972 69.907 68.868 0.112 0.000 0.924 193 T HN 0.341 nan 8.240 nan 0.000 0.456 194 V N 3.530 123.469 119.914 0.043 0.000 2.383 194 V HA 0.795 4.912 4.120 -0.006 0.000 0.275 194 V C 0.955 177.094 176.094 0.076 0.000 1.036 194 V CA 0.338 62.681 62.300 0.071 0.000 0.889 194 V CB 0.106 31.956 31.823 0.045 0.000 0.985 194 V HN 1.503 nan 8.190 nan 0.000 0.459 195 G N 3.690 112.571 108.800 0.135 0.000 2.428 195 G HA2 0.301 4.257 3.960 -0.006 0.000 0.681 195 G HA3 0.301 4.257 3.960 -0.006 0.000 0.681 195 G C 0.189 175.120 174.900 0.051 0.000 1.340 195 G CA -0.364 44.829 45.100 0.155 0.000 0.915 195 G HN 1.061 nan 8.290 nan 0.000 0.645 196 G N -0.537 108.172 108.800 -0.151 0.000 3.277 196 G HA2 0.620 4.576 3.960 -0.006 0.000 0.243 196 G HA3 0.620 4.576 3.960 -0.006 0.000 0.243 196 G C 0.869 175.578 174.900 -0.319 0.000 1.107 196 G CA 1.196 45.972 45.100 -0.540 0.000 0.771 196 G HN 1.377 nan 8.290 nan 0.000 0.544 197 G N -0.003 108.719 108.800 -0.131 0.000 2.537 197 G HA2 0.407 4.364 3.960 -0.006 0.000 0.297 197 G HA3 0.407 4.364 3.960 -0.006 0.000 0.297 197 G C 0.851 175.766 174.900 0.024 0.000 1.310 197 G CA -0.334 44.775 45.100 0.015 0.000 1.027 197 G HN 0.204 nan 8.290 nan 0.000 0.505 198 F N -0.766 119.204 119.950 0.033 0.000 2.161 198 F HA -0.032 4.491 4.527 -0.006 0.000 0.300 198 F C 2.154 177.983 175.800 0.048 0.000 1.089 198 F CA 1.142 59.147 58.000 0.008 0.000 1.282 198 F CB -0.641 38.393 39.000 0.056 0.000 1.010 198 F HN 0.192 nan 8.300 nan 0.000 0.485 199 I N 0.230 120.297 120.570 -0.840 0.000 2.179 199 I HA -0.290 3.877 4.170 -0.006 0.000 0.242 199 I C 2.889 178.952 176.117 -0.090 0.000 1.088 199 I CA 1.638 62.648 61.300 -0.484 0.000 1.357 199 I CB -0.822 36.864 38.000 -0.523 0.000 1.051 199 I HN 0.390 nan 8.210 nan 0.000 0.409 200 S N 0.483 116.127 115.700 -0.095 0.000 2.353 200 S HA -0.172 4.295 4.470 -0.006 0.000 0.222 200 S C 2.123 176.740 174.600 0.027 0.000 1.035 200 S CA 1.702 59.897 58.200 -0.008 0.000 1.025 200 S CB -0.306 62.884 63.200 -0.017 0.000 0.902 200 S HN 0.226 nan 8.310 nan 0.000 0.440 201 V N 1.585 121.491 119.914 -0.013 0.000 2.332 201 V HA -0.174 3.943 4.120 -0.006 0.000 0.248 201 V C 2.453 178.542 176.094 -0.008 0.000 1.055 201 V CA 2.265 64.556 62.300 -0.015 0.000 1.038 201 V CB -0.794 31.000 31.823 -0.049 0.000 0.651 201 V HN 0.537 nan 8.190 nan 0.000 0.450 202 E N -0.802 119.392 120.200 -0.010 0.000 2.047 202 E HA -0.185 4.161 4.350 -0.006 0.000 0.191 202 E C 2.060 178.555 176.600 -0.175 0.000 0.987 202 E CA 1.391 57.751 56.400 -0.066 0.000 0.799 202 E CB -0.196 29.472 29.700 -0.053 0.000 0.752 202 E HN 0.575 nan 8.360 nan 0.000 0.449 203 F N 0.777 120.611 119.950 -0.192 0.000 2.234 203 F HA -0.096 4.428 4.527 -0.005 0.000 0.299 203 F C 2.268 177.890 175.800 -0.297 0.000 1.087 203 F CA 0.902 58.673 58.000 -0.382 0.000 1.340 203 F CB -0.305 38.446 39.000 -0.415 0.000 1.031 203 F HN 0.004 nan 8.300 nan 0.000 0.500 204 A N 0.217 123.097 122.820 0.101 0.000 1.865 204 A HA -0.157 4.160 4.320 -0.006 0.000 0.217 204 A C 2.587 180.225 177.584 0.089 0.000 1.191 204 A CA 1.980 54.105 52.037 0.146 0.000 0.623 204 A CB -1.634 17.425 19.000 0.098 0.000 0.826 204 A HN 0.402 nan 8.150 nan 0.000 0.444 205 G N -0.156 108.655 108.800 0.017 0.000 2.440 205 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.218 205 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.218 205 G C 1.536 176.451 174.900 0.025 0.000 1.154 205 G CA 1.146 46.253 45.100 0.012 0.000 0.767 205 G HN 0.491 nan 8.290 nan 0.000 0.552 206 I N -0.172 120.355 120.570 -0.072 0.000 2.127 206 I HA -0.158 4.008 4.170 -0.006 0.000 0.241 206 I C 2.433 178.657 176.117 0.177 0.000 1.075 206 I CA 1.014 62.289 61.300 -0.041 0.000 1.334 206 I CB -0.271 37.510 38.000 -0.365 0.000 1.040 206 I HN 0.043 nan 8.210 nan 0.000 0.405 207 F N 0.835 120.891 119.950 0.177 0.000 2.234 207 F HA -0.170 4.354 4.527 -0.005 0.000 0.299 207 F C 2.313 178.161 175.800 0.080 0.000 1.087 207 F CA 1.245 59.305 58.000 0.100 0.000 1.340 207 F CB -1.208 37.807 39.000 0.024 0.000 1.031 207 F HN 0.145 nan 8.300 nan 0.000 0.500 208 N N 0.427 119.275 118.700 0.246 0.000 2.166 208 N HA -0.132 4.605 4.740 -0.006 0.000 0.186 208 N C 1.834 177.403 175.510 0.099 0.000 1.019 208 N CA 1.347 54.478 53.050 0.135 0.000 0.856 208 N CB -0.236 38.301 38.487 0.083 0.000 0.993 208 N HN 0.154 nan 8.380 nan 0.000 0.426 209 A N -1.197 121.693 122.820 0.117 0.000 1.929 209 A HA -0.025 4.292 4.320 -0.006 0.000 0.216 209 A C 1.411 178.919 177.584 -0.125 0.000 1.176 209 A CA 0.945 52.972 52.037 -0.016 0.000 0.628 209 A CB -0.633 18.340 19.000 -0.045 0.000 0.816 209 A HN 0.481 nan 8.150 nan 0.000 0.444 210 Y N 0.670 121.070 120.300 0.166 0.000 2.462 210 Y HA 0.120 4.666 4.550 -0.006 0.000 0.261 210 Y C 1.037 176.991 175.900 0.091 0.000 1.146 210 Y CA 0.077 58.294 58.100 0.195 0.000 1.283 210 Y CB 0.206 38.912 38.460 0.411 0.000 1.090 210 Y HN 0.292 nan 8.280 nan 0.000 0.526 211 K N 1.862 122.350 120.400 0.147 0.000 2.469 211 K HA 0.124 4.440 4.320 -0.006 0.000 0.274 211 K C -2.777 173.841 176.600 0.031 0.000 0.983 211 K CA -1.403 54.909 56.287 0.042 0.000 0.974 211 K CB -0.010 32.500 32.500 0.017 0.000 0.913 211 K HN -0.060 nan 8.250 nan 0.000 0.493 212 P HA 0.243 nan 4.420 nan 0.000 0.279 212 P C -2.585 174.718 177.300 0.004 0.000 1.282 212 P CA -1.760 61.346 63.100 0.011 0.000 0.788 212 P CB -0.675 31.024 31.700 -0.002 0.000 1.139 213 P HA -0.027 nan 4.420 nan 0.000 0.259 213 P C 0.905 178.203 177.300 -0.003 0.000 1.155 213 P CA 1.952 65.055 63.100 0.005 0.000 0.759 213 P CB -0.612 31.093 31.700 0.009 0.000 0.753 214 G N 2.601 111.399 108.800 -0.003 0.000 2.258 214 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.274 214 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.274 214 G C 0.679 175.570 174.900 -0.015 0.000 1.021 214 G CA -0.066 45.029 45.100 -0.008 0.000 0.798 214 G HN 0.879 nan 8.290 nan 0.000 0.507 215 G N -1.072 107.718 108.800 -0.016 0.000 2.562 215 G HA2 0.621 4.577 3.960 -0.006 0.000 0.275 215 G HA3 0.621 4.577 3.960 -0.006 0.000 0.275 215 G C -0.242 174.646 174.900 -0.021 0.000 1.196 215 G CA 0.111 45.195 45.100 -0.027 0.000 0.908 215 G HN 0.683 nan 8.290 nan 0.000 0.524 216 K N -0.405 119.978 120.400 -0.028 0.000 2.553 216 K HA 0.466 4.783 4.320 -0.006 0.000 0.250 216 K C -1.190 175.400 176.600 -0.017 0.000 0.953 216 K CA -0.535 55.741 56.287 -0.018 0.000 0.800 216 K CB 2.017 34.506 32.500 -0.018 0.000 1.243 216 K HN 0.291 nan 8.250 nan 0.000 0.435 217 V N 3.765 123.683 119.914 0.006 0.000 2.394 217 V HA 0.525 4.642 4.120 -0.006 0.000 0.282 217 V C -0.412 175.697 176.094 0.025 0.000 1.031 217 V CA -0.463 61.855 62.300 0.029 0.000 0.881 217 V CB 1.541 33.414 31.823 0.084 0.000 0.982 217 V HN 0.855 nan 8.190 nan 0.000 0.451 218 T N 6.401 120.972 114.554 0.028 0.000 2.841 218 T HA 0.631 4.977 4.350 -0.006 0.000 0.283 218 T C -0.711 174.022 174.700 0.055 0.000 1.000 218 T CA -0.330 61.789 62.100 0.032 0.000 0.977 218 T CB 1.566 70.453 68.868 0.032 0.000 0.979 218 T HN 0.547 nan 8.240 nan 0.000 0.446 219 L N 3.861 125.115 121.223 0.052 0.000 2.362 219 L HA 0.810 5.146 4.340 -0.006 0.000 0.275 219 L C -0.565 176.351 176.870 0.077 0.000 0.998 219 L CA -0.682 54.199 54.840 0.069 0.000 0.820 219 L CB 0.715 42.806 42.059 0.053 0.000 1.270 219 L HN 0.964 nan 8.230 nan 0.000 0.415 220 C N 2.559 121.931 119.300 0.120 0.000 2.561 220 C HA 0.743 5.200 4.460 -0.006 0.000 0.319 220 C C -0.889 174.237 174.990 0.227 0.000 1.198 220 C CA -0.916 58.187 59.018 0.143 0.000 1.665 220 C CB 1.028 28.889 27.740 0.201 0.000 2.258 220 C HN 0.819 nan 8.230 nan 0.000 0.493 221 Y N 2.450 122.768 120.300 0.031 0.000 2.492 221 Y HA 0.541 5.087 4.550 -0.005 0.000 0.346 221 Y C 1.251 177.170 175.900 0.032 0.000 0.997 221 Y CA -1.261 56.860 58.100 0.035 0.000 1.025 221 Y CB 1.510 39.986 38.460 0.026 0.000 1.263 221 Y HN 0.922 nan 8.280 nan 0.000 0.454 222 R N 1.830 122.031 120.500 -0.499 0.000 2.235 222 R HA 0.066 4.402 4.340 -0.006 0.000 0.213 222 R C -0.701 175.281 176.300 -0.530 0.000 1.059 222 R CA 1.056 56.911 56.100 -0.408 0.000 0.997 222 R CB -0.261 29.893 30.300 -0.243 0.000 0.884 222 R HN 0.630 nan 8.270 nan 0.000 0.462 223 N N -0.110 117.977 118.700 -1.021 0.000 2.776 223 N HA 0.078 4.814 4.740 -0.006 0.000 0.319 223 N C -0.110 175.300 175.510 -0.168 0.000 1.316 223 N CA -0.700 52.038 53.050 -0.519 0.000 0.890 223 N CB 0.476 38.718 38.487 -0.408 0.000 1.165 223 N HN -0.096 nan 8.380 nan 0.000 0.596 224 N N -0.390 118.303 118.700 -0.010 0.000 2.270 224 N HA 0.044 4.780 4.740 -0.006 0.000 0.181 224 N C -0.941 174.647 175.510 0.130 0.000 1.016 224 N CA 0.786 53.867 53.050 0.052 0.000 0.870 224 N CB 0.127 38.635 38.487 0.034 0.000 0.979 224 N HN 0.352 nan 8.380 nan 0.000 0.431 225 L N 0.976 122.342 121.223 0.238 0.000 2.528 225 L HA 0.407 4.744 4.340 -0.006 0.000 0.267 225 L C -0.404 176.570 176.870 0.173 0.000 0.961 225 L CA -0.928 54.020 54.840 0.180 0.000 0.866 225 L CB 0.854 42.978 42.059 0.107 0.000 1.248 225 L HN 0.165 nan 8.230 nan 0.000 0.404 226 I N 2.374 122.968 120.570 0.038 0.000 3.332 226 I HA 0.110 4.277 4.170 -0.006 0.000 0.280 226 I C 0.557 176.571 176.117 -0.172 0.000 1.285 226 I CA -0.232 60.924 61.300 -0.241 0.000 1.347 226 I CB 0.089 37.988 38.000 -0.169 0.000 1.353 226 I HN 0.806 nan 8.210 nan 0.000 0.611 227 L N -0.065 121.032 121.223 -0.211 0.000 3.717 227 L HA -0.190 4.147 4.340 -0.006 0.000 0.414 227 L C 0.798 177.785 176.870 0.195 0.000 1.228 227 L CA 0.296 55.138 54.840 0.004 0.000 0.918 227 L CB -1.469 40.519 42.059 -0.118 0.000 1.865 227 L HN 0.740 nan 8.230 nan 0.000 0.922 228 R N 0.974 121.525 120.500 0.085 0.000 2.566 228 R HA 0.157 4.493 4.340 -0.006 0.000 0.273 228 R C 1.417 177.792 176.300 0.125 0.000 0.981 228 R CA 1.676 57.849 56.100 0.123 0.000 1.091 228 R CB 0.328 30.713 30.300 0.141 0.000 0.924 228 R HN 0.541 nan 8.270 nan 0.000 0.411 229 G N 3.024 111.843 108.800 0.031 0.000 2.234 229 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.235 229 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.235 229 G C -0.100 174.616 174.900 -0.307 0.000 0.997 229 G CA -0.080 44.935 45.100 -0.141 0.000 0.623 229 G HN 0.515 nan 8.290 nan 0.000 0.514 230 F N 1.655 121.580 119.950 -0.042 0.000 2.450 230 F HA 0.524 5.048 4.527 -0.006 0.000 0.328 230 F C 0.817 176.537 175.800 -0.134 0.000 1.068 230 F CA -0.534 57.422 58.000 -0.074 0.000 1.007 230 F CB 0.732 39.699 39.000 -0.054 0.000 1.251 230 F HN 0.046 nan 8.300 nan 0.000 0.492 231 D N 1.442 121.819 120.400 -0.039 0.000 2.506 231 D HA -0.100 4.537 4.640 -0.006 0.000 0.234 231 D C 0.776 177.055 176.300 -0.034 0.000 1.143 231 D CA 0.326 54.215 54.000 -0.185 0.000 0.871 231 D CB 0.923 41.551 40.800 -0.287 0.000 1.190 231 D HN 0.798 nan 8.370 nan 0.000 0.459 232 E N 1.790 121.974 120.200 -0.026 0.000 2.047 232 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 232 E C 1.576 178.186 176.600 0.017 0.000 0.987 232 E CA 1.308 57.717 56.400 0.015 0.000 0.799 232 E CB 0.118 29.837 29.700 0.032 0.000 0.752 232 E HN 0.607 nan 8.360 nan 0.000 0.449 233 T N 1.630 116.198 114.554 0.023 0.000 2.685 233 T HA -0.208 4.138 4.350 -0.006 0.000 0.268 233 T C 1.913 176.608 174.700 -0.007 0.000 1.034 233 T CA 1.566 63.677 62.100 0.018 0.000 1.149 233 T CB -0.281 68.607 68.868 0.033 0.000 0.860 233 T HN 0.202 nan 8.240 nan 0.000 0.449 234 I N 0.602 121.161 120.570 -0.019 0.000 2.226 234 I HA -0.183 3.984 4.170 -0.006 0.000 0.245 234 I C 2.834 178.922 176.117 -0.047 0.000 1.100 234 I CA 1.305 62.578 61.300 -0.044 0.000 1.374 234 I CB -0.306 37.670 38.000 -0.040 0.000 1.057 234 I HN 0.160 nan 8.210 nan 0.000 0.413 235 R N 0.598 121.087 120.500 -0.019 0.000 2.091 235 R HA -0.209 4.128 4.340 -0.006 0.000 0.238 235 R C 2.171 178.458 176.300 -0.022 0.000 1.136 235 R CA 1.646 57.733 56.100 -0.021 0.000 0.959 235 R CB -0.289 30.021 30.300 0.016 0.000 0.856 235 R HN 0.433 nan 8.270 nan 0.000 0.437 236 E N 0.040 120.235 120.200 -0.009 0.000 2.047 236 E HA -0.161 4.186 4.350 -0.006 0.000 0.191 236 E C 2.015 178.606 176.600 -0.015 0.000 0.987 236 E CA 0.766 57.162 56.400 -0.007 0.000 0.799 236 E CB 0.092 29.794 29.700 0.003 0.000 0.752 236 E HN 0.169 nan 8.360 nan 0.000 0.449 237 E N 0.438 120.625 120.200 -0.022 0.000 2.058 237 E HA -0.168 4.179 4.350 -0.006 0.000 0.194 237 E C 2.245 178.826 176.600 -0.032 0.000 0.997 237 E CA 0.767 57.150 56.400 -0.027 0.000 0.801 237 E CB -0.447 29.225 29.700 -0.047 0.000 0.746 237 E HN 0.088 nan 8.360 nan 0.000 0.450 238 V N 1.056 120.937 119.914 -0.055 0.000 2.332 238 V HA -0.286 3.830 4.120 -0.006 0.000 0.248 238 V C 2.355 178.422 176.094 -0.046 0.000 1.055 238 V CA 2.176 64.438 62.300 -0.064 0.000 1.038 238 V CB -0.895 30.864 31.823 -0.106 0.000 0.651 238 V HN 0.301 nan 8.190 nan 0.000 0.450 239 T N -0.204 114.326 114.554 -0.040 0.000 2.607 239 T HA -0.268 4.079 4.350 -0.006 0.000 0.267 239 T C 1.928 176.610 174.700 -0.031 0.000 1.049 239 T CA 1.898 63.979 62.100 -0.031 0.000 1.162 239 T CB -0.274 68.583 68.868 -0.018 0.000 0.863 239 T HN 0.489 nan 8.240 nan 0.000 0.424 240 K N 0.774 121.160 120.400 -0.022 0.000 2.097 240 K HA -0.097 4.220 4.320 -0.006 0.000 0.206 240 K C 2.637 179.216 176.600 -0.036 0.000 1.049 240 K CA 1.236 57.509 56.287 -0.024 0.000 0.933 240 K CB -0.146 32.352 32.500 -0.003 0.000 0.717 240 K HN 0.474 nan 8.250 nan 0.000 0.442 241 Q N 0.598 120.399 119.800 0.001 0.000 2.123 241 Q HA -0.050 4.286 4.340 -0.006 0.000 0.199 241 Q C 2.232 178.204 176.000 -0.046 0.000 0.966 241 Q CA 0.835 56.669 55.803 0.051 0.000 0.845 241 Q CB -0.061 28.762 28.738 0.141 0.000 0.907 241 Q HN 0.289 nan 8.270 nan 0.000 0.439 242 L N 0.165 121.360 121.223 -0.045 0.000 1.989 242 L HA -0.219 4.118 4.340 -0.006 0.000 0.211 242 L C 2.463 179.274 176.870 -0.098 0.000 1.071 242 L CA 1.450 56.255 54.840 -0.058 0.000 0.749 242 L CB -0.870 41.165 42.059 -0.041 0.000 0.890 242 L HN 0.241 nan 8.230 nan 0.000 0.431 243 T N -0.044 114.451 114.554 -0.097 0.000 2.699 243 T HA -0.236 4.111 4.350 -0.006 0.000 0.268 243 T C 1.920 176.513 174.700 -0.179 0.000 1.036 243 T CA 1.499 63.535 62.100 -0.107 0.000 1.147 243 T CB -0.296 68.523 68.868 -0.082 0.000 0.862 243 T HN 0.478 nan 8.240 nan 0.000 0.446 244 A N 1.425 124.073 122.820 -0.286 0.000 2.015 244 A HA -0.045 4.272 4.320 -0.006 0.000 0.219 244 A C 2.030 179.275 177.584 -0.565 0.000 1.163 244 A CA 1.446 53.175 52.037 -0.513 0.000 0.646 244 A CB -0.552 17.912 19.000 -0.893 0.000 0.806 244 A HN 0.448 nan 8.150 nan 0.000 0.448 245 N N -1.068 117.384 118.700 -0.413 0.000 2.383 245 N HA 0.228 4.964 4.740 -0.006 0.000 0.192 245 N C 0.849 176.282 175.510 -0.128 0.000 1.141 245 N CA 1.049 53.956 53.050 -0.238 0.000 0.851 245 N CB 0.113 38.532 38.487 -0.114 0.000 0.976 245 N HN 0.537 nan 8.380 nan 0.000 0.465 246 G N -0.138 108.584 108.800 -0.131 0.000 2.144 246 G HA2 -0.229 3.727 3.960 -0.006 0.000 0.218 246 G HA3 -0.229 3.727 3.960 -0.006 0.000 0.218 246 G C -0.057 174.814 174.900 -0.049 0.000 0.988 246 G CA -0.127 44.926 45.100 -0.079 0.000 0.659 246 G HN 0.277 nan 8.290 nan 0.000 0.522 247 I N 1.023 121.565 120.570 -0.047 0.000 2.365 247 I HA 0.420 4.587 4.170 -0.006 0.000 0.291 247 I C 0.501 176.603 176.117 -0.026 0.000 1.004 247 I CA -0.672 60.615 61.300 -0.021 0.000 1.311 247 I CB 1.454 39.448 38.000 -0.009 0.000 1.401 247 I HN 0.220 nan 8.210 nan 0.000 0.491 248 E N 7.553 127.744 120.200 -0.015 0.000 2.130 248 E HA 0.286 4.633 4.350 -0.006 0.000 0.284 248 E C -1.097 175.495 176.600 -0.013 0.000 1.018 248 E CA -0.407 55.980 56.400 -0.021 0.000 0.817 248 E CB 0.608 30.294 29.700 -0.022 0.000 1.078 248 E HN 0.262 nan 8.360 nan 0.000 0.396 249 I N 5.719 126.277 120.570 -0.019 0.000 2.315 249 I HA 0.205 4.372 4.170 -0.006 0.000 0.291 249 I C 0.075 176.180 176.117 -0.020 0.000 1.006 249 I CA -0.398 60.897 61.300 -0.007 0.000 1.265 249 I CB 0.809 38.806 38.000 -0.005 0.000 1.387 249 I HN 0.770 nan 8.210 nan 0.000 0.475 250 M N 6.461 126.049 119.600 -0.020 0.000 2.385 250 M HA 0.169 4.646 4.480 -0.006 0.000 0.346 250 M C 0.255 176.538 176.300 -0.029 0.000 1.180 250 M CA -0.482 54.775 55.300 -0.072 0.000 1.154 250 M CB 0.677 33.177 32.600 -0.166 0.000 1.251 250 M HN 0.623 nan 8.290 nan 0.000 0.430 251 T N -1.229 113.321 114.554 -0.007 0.000 2.868 251 T HA 0.277 4.623 4.350 -0.006 0.000 0.292 251 T C 0.837 175.508 174.700 -0.049 0.000 1.028 251 T CA -0.574 61.542 62.100 0.026 0.000 1.059 251 T CB 0.634 69.536 68.868 0.057 0.000 0.991 251 T HN 0.738 nan 8.240 nan 0.000 0.531 252 N N 0.776 119.429 118.700 -0.078 0.000 2.747 252 N HA -0.137 4.599 4.740 -0.006 0.000 0.249 252 N C -0.830 174.619 175.510 -0.102 0.000 1.107 252 N CA 0.910 53.900 53.050 -0.101 0.000 0.707 252 N CB -0.776 37.667 38.487 -0.074 0.000 1.054 252 N HN 0.787 nan 8.380 nan 0.000 0.555 253 E N 0.465 120.606 120.200 -0.098 0.000 2.314 253 E HA 0.506 4.852 4.350 -0.006 0.000 0.272 253 E C -0.645 176.008 176.600 0.089 0.000 0.884 253 E CA -0.634 55.722 56.400 -0.073 0.000 0.753 253 E CB 2.198 31.687 29.700 -0.352 0.000 1.213 253 E HN 0.169 nan 8.360 nan 0.000 0.432 254 N N 1.608 120.455 118.700 0.245 0.000 2.336 254 N HA 0.391 5.128 4.740 -0.006 0.000 0.290 254 N C -3.008 172.654 175.510 0.253 0.000 1.058 254 N CA -1.833 51.351 53.050 0.223 0.000 0.865 254 N CB 2.116 40.648 38.487 0.076 0.000 1.581 254 N HN 0.006 nan 8.380 nan 0.000 0.480 255 P HA 0.197 nan 4.420 nan 0.000 0.268 255 P C -0.552 176.688 177.300 -0.100 0.000 1.205 255 P CA -0.022 62.951 63.100 -0.212 0.000 0.771 255 P CB 1.047 32.576 31.700 -0.285 0.000 0.858 256 A N 3.471 126.218 122.820 -0.123 0.000 2.259 256 A HA 0.269 4.586 4.320 -0.006 0.000 0.213 256 A C 0.329 177.873 177.584 -0.067 0.000 1.209 256 A CA 0.815 52.817 52.037 -0.058 0.000 0.910 256 A CB -0.249 18.737 19.000 -0.023 0.000 0.946 256 A HN 0.617 nan 8.150 nan 0.000 0.497 257 K N -2.857 117.475 120.400 -0.114 0.000 2.870 257 K HA 0.512 4.829 4.320 -0.006 0.000 0.290 257 K C -1.838 174.698 176.600 -0.106 0.000 1.070 257 K CA -0.767 55.474 56.287 -0.077 0.000 0.843 257 K CB 0.785 33.266 32.500 -0.031 0.000 1.475 257 K HN 0.039 nan 8.250 nan 0.000 0.359 258 V N 1.339 121.232 119.914 -0.034 0.000 2.638 258 V HA 0.682 4.799 4.120 -0.006 0.000 0.306 258 V C -0.766 175.357 176.094 0.049 0.000 1.052 258 V CA -0.293 61.992 62.300 -0.024 0.000 0.885 258 V CB 1.749 33.572 31.823 -0.001 0.000 0.999 258 V HN 0.961 nan 8.190 nan 0.000 0.424 259 S N 4.545 120.248 115.700 0.004 0.000 2.607 259 S HA 0.767 5.234 4.470 -0.006 0.000 0.303 259 S C -0.792 173.674 174.600 -0.224 0.000 1.086 259 S CA -0.827 57.337 58.200 -0.060 0.000 0.995 259 S CB 1.808 65.010 63.200 0.003 0.000 1.084 259 S HN 0.580 nan 8.310 nan 0.000 0.507 260 L N 2.733 123.715 121.223 -0.402 0.000 2.281 260 L HA 0.348 4.685 4.340 -0.006 0.000 0.285 260 L C 0.002 176.771 176.870 -0.169 0.000 1.074 260 L CA -0.642 53.981 54.840 -0.361 0.000 0.817 260 L CB 0.584 42.385 42.059 -0.430 0.000 1.168 260 L HN 0.737 nan 8.230 nan 0.000 0.434 261 N N 1.853 120.483 118.700 -0.117 0.000 2.399 261 N HA 0.064 4.800 4.740 -0.006 0.000 0.250 261 N C 1.107 176.572 175.510 -0.075 0.000 1.272 261 N CA -0.118 52.879 53.050 -0.087 0.000 0.928 261 N CB 1.001 39.451 38.487 -0.061 0.000 1.158 261 N HN 0.511 nan 8.380 nan 0.000 0.463 262 T N 0.246 114.761 114.554 -0.064 0.000 2.685 262 T HA -0.211 4.136 4.350 -0.006 0.000 0.268 262 T C 0.871 175.547 174.700 -0.040 0.000 1.034 262 T CA 1.858 63.929 62.100 -0.048 0.000 1.149 262 T CB -0.324 68.519 68.868 -0.042 0.000 0.860 262 T HN 0.675 nan 8.240 nan 0.000 0.449 263 D N 0.047 120.423 120.400 -0.040 0.000 2.319 263 D HA 0.246 4.883 4.640 -0.006 0.000 0.230 263 D C 1.408 177.687 176.300 -0.034 0.000 1.094 263 D CA 0.706 54.687 54.000 -0.032 0.000 0.856 263 D CB -0.579 40.204 40.800 -0.028 0.000 0.915 263 D HN 0.498 nan 8.370 nan 0.000 0.517 264 G N 0.133 108.907 108.800 -0.043 0.000 2.217 264 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.246 264 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.246 264 G C 0.599 175.465 174.900 -0.055 0.000 0.990 264 G CA 0.455 45.528 45.100 -0.045 0.000 0.627 264 G HN 0.810 nan 8.290 nan 0.000 0.522 265 S N -0.438 115.230 115.700 -0.053 0.000 2.634 265 S HA 0.681 5.147 4.470 -0.006 0.000 0.254 265 S C 0.018 174.579 174.600 -0.065 0.000 1.299 265 S CA 0.441 58.608 58.200 -0.054 0.000 0.974 265 S CB 1.409 64.585 63.200 -0.041 0.000 1.001 265 S HN 0.365 nan 8.310 nan 0.000 0.584 266 K N -0.034 120.334 120.400 -0.054 0.000 2.324 266 K HA 0.460 4.776 4.320 -0.006 0.000 0.253 266 K C -1.422 175.174 176.600 -0.008 0.000 0.932 266 K CA -0.404 55.847 56.287 -0.061 0.000 0.799 266 K CB 1.372 33.830 32.500 -0.070 0.000 1.154 266 K HN 0.809 nan 8.250 nan 0.000 0.425 267 H N 1.536 120.541 119.070 -0.110 0.000 2.638 267 H HA 0.536 5.088 4.556 -0.006 0.000 0.317 267 H C -1.291 173.973 175.328 -0.108 0.000 1.006 267 H CA -0.703 55.293 56.048 -0.087 0.000 1.222 267 H CB 0.674 30.392 29.762 -0.072 0.000 1.419 267 H HN 0.232 nan 8.280 nan 0.000 0.489 268 V N 5.454 125.102 119.914 -0.444 0.000 2.394 268 V HA 0.309 4.426 4.120 -0.006 0.000 0.282 268 V C 0.059 175.812 176.094 -0.568 0.000 1.031 268 V CA -0.569 61.454 62.300 -0.461 0.000 0.881 268 V CB 1.640 33.154 31.823 -0.515 0.000 0.982 268 V HN 0.886 nan 8.190 nan 0.000 0.451 269 T N 5.892 120.180 114.554 -0.444 0.000 2.772 269 T HA 0.593 4.939 4.350 -0.006 0.000 0.288 269 T C -0.347 174.161 174.700 -0.320 0.000 0.994 269 T CA -0.085 61.850 62.100 -0.276 0.000 0.951 269 T CB 0.354 69.164 68.868 -0.098 0.000 0.933 269 T HN 0.273 nan 8.240 nan 0.000 0.447 270 F N 1.115 121.028 119.950 -0.061 0.000 2.378 270 F HA 0.274 4.798 4.527 -0.006 0.000 0.319 270 F C 2.016 177.798 175.800 -0.029 0.000 1.155 270 F CA -0.695 57.280 58.000 -0.042 0.000 1.157 270 F CB 0.548 39.522 39.000 -0.042 0.000 1.252 270 F HN 0.613 nan 8.300 nan 0.000 0.550 271 E N 0.254 120.552 120.200 0.164 0.000 2.187 271 E HA -0.236 4.110 4.350 -0.006 0.000 0.199 271 E C 2.046 178.693 176.600 0.078 0.000 1.004 271 E CA 1.777 58.229 56.400 0.087 0.000 0.813 271 E CB -0.125 29.613 29.700 0.063 0.000 0.736 271 E HN 0.617 nan 8.360 nan 0.000 0.468 272 S N -1.360 114.399 115.700 0.098 0.000 2.555 272 S HA 0.061 4.527 4.470 -0.006 0.000 0.230 272 S C 1.623 176.256 174.600 0.054 0.000 0.978 272 S CA 0.705 58.935 58.200 0.050 0.000 0.934 272 S CB 0.391 63.595 63.200 0.008 0.000 0.766 272 S HN 0.436 nan 8.310 nan 0.000 0.533 273 G N 0.750 109.602 108.800 0.086 0.000 2.254 273 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.225 273 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.225 273 G C 0.103 175.059 174.900 0.093 0.000 1.003 273 G CA 0.035 45.178 45.100 0.071 0.000 0.622 273 G HN 0.593 nan 8.290 nan 0.000 0.507 274 K N 1.744 122.211 120.400 0.111 0.000 2.440 274 K HA 0.456 4.772 4.320 -0.006 0.000 0.270 274 K C 0.848 177.611 176.600 0.271 0.000 0.980 274 K CA 1.111 57.471 56.287 0.122 0.000 0.953 274 K CB 0.416 32.905 32.500 -0.018 0.000 0.925 274 K HN 0.513 nan 8.250 nan 0.000 0.497 275 T N -0.405 114.254 114.554 0.174 0.000 2.916 275 T HA 0.712 5.059 4.350 -0.006 0.000 0.292 275 T C -1.282 173.484 174.700 0.109 0.000 1.064 275 T CA -1.040 61.102 62.100 0.070 0.000 1.011 275 T CB 1.362 70.166 68.868 -0.106 0.000 1.152 275 T HN 0.314 nan 8.240 nan 0.000 0.510 276 L N 1.079 122.287 121.223 -0.024 0.000 2.641 276 L HA 0.586 4.923 4.340 -0.006 0.000 0.261 276 L C -2.178 174.653 176.870 -0.064 0.000 0.926 276 L CA -0.285 54.578 54.840 0.038 0.000 0.917 276 L CB 2.216 44.401 42.059 0.209 0.000 1.361 276 L HN 0.815 nan 8.230 nan 0.000 0.417 277 D N 3.195 123.595 120.400 -0.000 0.000 2.193 277 D HA 0.744 5.381 4.640 -0.006 0.000 0.244 277 D C -0.699 175.594 176.300 -0.011 0.000 1.064 277 D CA 0.209 54.217 54.000 0.013 0.000 0.845 277 D CB 2.034 42.880 40.800 0.075 0.000 1.148 277 D HN 0.477 nan 8.370 nan 0.000 0.464 278 V N -0.778 119.116 119.914 -0.035 0.000 3.114 278 V HA 0.459 4.576 4.120 -0.006 0.000 0.308 278 V C 0.055 176.103 176.094 -0.077 0.000 1.168 278 V CA -0.781 61.483 62.300 -0.060 0.000 1.015 278 V CB 2.403 34.184 31.823 -0.069 0.000 1.050 278 V HN 0.332 nan 8.190 nan 0.000 0.433 279 D N 0.830 121.167 120.400 -0.104 0.000 2.194 279 D HA 0.099 4.735 4.640 -0.006 0.000 0.204 279 D C 0.445 176.664 176.300 -0.135 0.000 0.964 279 D CA 1.457 55.388 54.000 -0.115 0.000 0.846 279 D CB 0.878 41.600 40.800 -0.130 0.000 0.962 279 D HN 0.409 nan 8.370 nan 0.000 0.490 280 V N 1.483 121.290 119.914 -0.178 0.000 2.638 280 V HA 0.237 4.353 4.120 -0.006 0.000 0.306 280 V C -0.209 175.789 176.094 -0.159 0.000 1.052 280 V CA -0.794 61.390 62.300 -0.194 0.000 0.885 280 V CB 2.795 34.428 31.823 -0.317 0.000 0.999 280 V HN -0.241 nan 8.190 nan 0.000 0.424 281 V N 5.505 125.351 119.914 -0.113 0.000 2.293 281 V HA 0.399 4.515 4.120 -0.006 0.000 0.275 281 V C 0.078 176.118 176.094 -0.091 0.000 1.021 281 V CA -0.233 62.013 62.300 -0.091 0.000 0.815 281 V CB 1.271 33.050 31.823 -0.073 0.000 1.025 281 V HN 0.900 nan 8.190 nan 0.000 0.448 282 M N 6.001 125.545 119.600 -0.092 0.000 2.094 282 M HA 0.427 4.903 4.480 -0.006 0.000 0.348 282 M C -0.434 175.816 176.300 -0.083 0.000 1.267 282 M CA -0.332 54.907 55.300 -0.101 0.000 1.125 282 M CB 0.676 33.219 32.600 -0.095 0.000 1.527 282 M HN 0.457 nan 8.290 nan 0.000 0.447 283 M N 4.118 123.663 119.600 -0.092 0.000 2.194 283 M HA 0.244 4.720 4.480 -0.006 0.000 0.347 283 M C 0.005 176.251 176.300 -0.090 0.000 1.439 283 M CA 0.153 55.412 55.300 -0.069 0.000 1.131 283 M CB 0.484 33.047 32.600 -0.061 0.000 1.733 283 M HN 0.758 nan 8.290 nan 0.000 0.467 284 A N 5.095 127.880 122.820 -0.059 0.000 3.176 284 A HA 0.382 4.698 4.320 -0.006 0.000 0.265 284 A C 0.769 178.338 177.584 -0.025 0.000 0.936 284 A CA -0.459 51.533 52.037 -0.075 0.000 1.033 284 A CB -0.345 18.594 19.000 -0.101 0.000 1.158 284 A HN 0.938 nan 8.150 nan 0.000 0.485 285 I N -3.471 117.101 120.570 0.005 0.000 3.793 285 I HA 0.565 4.731 4.170 -0.006 0.000 0.315 285 I C 0.625 176.777 176.117 0.058 0.000 1.275 285 I CA 0.431 61.763 61.300 0.054 0.000 1.214 285 I CB 0.379 38.419 38.000 0.067 0.000 1.018 285 I HN 0.380 nan 8.210 nan 0.000 0.439 286 G N 1.148 109.967 108.800 0.032 0.000 2.328 286 G HA2 0.368 4.324 3.960 -0.006 0.000 0.299 286 G HA3 0.368 4.324 3.960 -0.006 0.000 0.299 286 G C -1.609 173.320 174.900 0.049 0.000 1.435 286 G CA -1.094 44.040 45.100 0.056 0.000 0.865 286 G HN 0.159 nan 8.290 nan 0.000 0.601 287 R N -0.258 120.293 120.500 0.085 0.000 2.621 287 R HA 0.657 4.993 4.340 -0.006 0.000 0.292 287 R C -0.037 176.339 176.300 0.127 0.000 0.969 287 R CA -0.862 55.300 56.100 0.104 0.000 0.887 287 R CB 2.165 32.539 30.300 0.124 0.000 1.180 287 R HN 0.702 nan 8.270 nan 0.000 0.450 288 I N -0.679 119.981 120.570 0.152 0.000 2.493 288 I HA 0.568 4.734 4.170 -0.006 0.000 0.298 288 I C -2.515 173.704 176.117 0.171 0.000 0.998 288 I CA -3.291 58.098 61.300 0.148 0.000 1.137 288 I CB 1.917 40.002 38.000 0.142 0.000 1.310 288 I HN 0.245 nan 8.210 nan 0.000 0.445 289 P HA 0.023 nan 4.420 nan 0.000 0.262 289 P C -0.738 176.640 177.300 0.129 0.000 1.182 289 P CA 0.061 63.237 63.100 0.126 0.000 0.761 289 P CB 0.344 32.100 31.700 0.094 0.000 0.795 290 R N 2.696 123.277 120.500 0.135 0.000 2.612 290 R HA 0.134 4.471 4.340 -0.006 0.000 0.273 290 R C 0.680 177.013 176.300 0.056 0.000 1.376 290 R CA 0.211 56.370 56.100 0.099 0.000 1.171 290 R CB -0.461 29.902 30.300 0.106 0.000 1.151 290 R HN 0.534 nan 8.270 nan 0.000 0.560 291 T N -1.729 112.853 114.554 0.046 0.000 2.971 291 T HA 0.052 4.398 4.350 -0.006 0.000 0.252 291 T C 1.321 176.031 174.700 0.015 0.000 1.022 291 T CA -0.093 62.027 62.100 0.033 0.000 0.980 291 T CB 0.100 68.990 68.868 0.036 0.000 1.044 291 T HN 0.416 nan 8.240 nan 0.000 0.501 292 N N 1.687 120.390 118.700 0.004 0.000 2.223 292 N HA -0.114 4.623 4.740 -0.006 0.000 0.185 292 N C 0.681 176.176 175.510 -0.025 0.000 1.016 292 N CA 1.384 54.426 53.050 -0.013 0.000 0.863 292 N CB 0.003 38.474 38.487 -0.026 0.000 0.983 292 N HN 0.441 nan 8.380 nan 0.000 0.429 293 D N 0.445 120.833 120.400 -0.019 0.000 2.354 293 D HA 0.043 4.679 4.640 -0.006 0.000 0.209 293 D C 1.736 178.045 176.300 0.015 0.000 1.015 293 D CA 0.068 54.061 54.000 -0.012 0.000 0.867 293 D CB 0.232 41.053 40.800 0.035 0.000 0.933 293 D HN 0.278 nan 8.370 nan 0.000 0.520 294 L N 0.484 121.716 121.223 0.015 0.000 2.465 294 L HA -0.074 4.263 4.340 -0.006 0.000 0.224 294 L C 0.304 177.174 176.870 -0.001 0.000 1.145 294 L CA 0.412 55.260 54.840 0.012 0.000 0.834 294 L CB -0.194 41.873 42.059 0.013 0.000 0.944 294 L HN -0.087 nan 8.230 nan 0.000 0.451 295 Q N -0.597 119.198 119.800 -0.008 0.000 2.468 295 Q HA -0.229 4.108 4.340 -0.006 0.000 0.289 295 Q C 1.112 177.104 176.000 -0.012 0.000 1.299 295 Q CA 0.620 56.415 55.803 -0.013 0.000 0.838 295 Q CB -2.231 26.496 28.738 -0.018 0.000 1.195 295 Q HN 0.524 nan 8.270 nan 0.000 0.456 296 L N -1.517 119.702 121.223 -0.008 0.000 2.187 296 L HA -0.170 4.166 4.340 -0.006 0.000 0.213 296 L C 2.307 179.170 176.870 -0.011 0.000 1.100 296 L CA 1.601 56.436 54.840 -0.008 0.000 0.765 296 L CB -0.538 41.520 42.059 -0.001 0.000 0.904 296 L HN 0.500 nan 8.230 nan 0.000 0.437 297 G N 0.135 108.929 108.800 -0.010 0.000 2.450 297 G HA2 -0.292 3.665 3.960 -0.006 0.000 0.220 297 G HA3 -0.292 3.665 3.960 -0.006 0.000 0.220 297 G C 1.333 176.224 174.900 -0.015 0.000 1.130 297 G CA 0.734 45.828 45.100 -0.011 0.000 0.760 297 G HN 0.356 nan 8.290 nan 0.000 0.557 298 N N 0.093 118.783 118.700 -0.017 0.000 2.258 298 N HA -0.121 4.616 4.740 -0.006 0.000 0.187 298 N C 2.050 177.548 175.510 -0.021 0.000 1.012 298 N CA 1.705 54.743 53.050 -0.019 0.000 0.870 298 N CB -0.010 38.464 38.487 -0.021 0.000 0.977 298 N HN 0.493 nan 8.380 nan 0.000 0.434 299 V N -6.169 113.732 119.914 -0.022 0.000 3.398 299 V HA 0.558 4.675 4.120 -0.006 0.000 0.298 299 V C 1.023 177.103 176.094 -0.024 0.000 1.496 299 V CA 0.248 62.532 62.300 -0.026 0.000 1.044 299 V CB 0.253 32.056 31.823 -0.034 0.000 0.880 299 V HN 0.131 nan 8.190 nan 0.000 0.443 300 G N 0.948 109.737 108.800 -0.018 0.000 2.137 300 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.237 300 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.237 300 G C 0.048 174.940 174.900 -0.012 0.000 1.002 300 G CA 0.079 45.171 45.100 -0.014 0.000 0.702 300 G HN 0.874 nan 8.290 nan 0.000 0.515 301 V N 1.189 121.096 119.914 -0.013 0.000 2.485 301 V HA 0.173 4.290 4.120 -0.006 0.000 0.287 301 V C 1.110 177.205 176.094 0.001 0.000 1.022 301 V CA 0.422 62.717 62.300 -0.008 0.000 1.067 301 V CB 0.955 32.772 31.823 -0.010 0.000 0.967 301 V HN 0.344 nan 8.190 nan 0.000 0.479 302 K N 5.427 125.830 120.400 0.006 0.000 2.174 302 K HA 0.533 4.850 4.320 -0.006 0.000 0.275 302 K C -0.540 176.070 176.600 0.016 0.000 1.015 302 K CA -0.423 55.870 56.287 0.010 0.000 0.933 302 K CB 1.158 33.665 32.500 0.011 0.000 1.025 302 K HN 0.487 nan 8.250 nan 0.000 0.463 303 L N 1.352 122.585 121.223 0.017 0.000 2.387 303 L HA 0.322 4.659 4.340 -0.006 0.000 0.266 303 L C 1.026 177.908 176.870 0.021 0.000 1.059 303 L CA -0.839 54.014 54.840 0.022 0.000 0.801 303 L CB 1.321 43.394 42.059 0.022 0.000 1.223 303 L HN 0.748 nan 8.230 nan 0.000 0.456 304 T N -2.846 111.722 114.554 0.023 0.000 2.788 304 T HA 0.263 4.610 4.350 -0.006 0.000 0.280 304 T C -1.842 172.871 174.700 0.022 0.000 0.984 304 T CA -1.455 60.658 62.100 0.021 0.000 0.972 304 T CB 0.935 69.816 68.868 0.020 0.000 1.039 304 T HN 0.397 nan 8.240 nan 0.000 0.530 305 P HA 0.052 nan 4.420 nan 0.000 0.217 305 P C 1.225 178.540 177.300 0.025 0.000 1.150 305 P CA 0.975 64.087 63.100 0.020 0.000 0.832 305 P CB 0.037 31.747 31.700 0.017 0.000 0.787 306 K N -1.612 118.804 120.400 0.028 0.000 2.283 306 K HA 0.082 4.399 4.320 -0.006 0.000 0.202 306 K C 1.368 177.992 176.600 0.041 0.000 1.048 306 K CA 1.121 57.429 56.287 0.035 0.000 0.948 306 K CB -0.467 32.055 32.500 0.036 0.000 0.742 306 K HN 0.260 nan 8.250 nan 0.000 0.458 307 G N -0.529 108.294 108.800 0.038 0.000 2.192 307 G HA2 -0.171 3.786 3.960 -0.006 0.000 0.193 307 G HA3 -0.171 3.786 3.960 -0.006 0.000 0.193 307 G C 0.305 175.232 174.900 0.046 0.000 0.999 307 G CA -0.388 44.737 45.100 0.042 0.000 0.659 307 G HN 0.497 nan 8.290 nan 0.000 0.503 308 G N -0.351 108.475 108.800 0.045 0.000 2.539 308 G HA2 0.557 4.513 3.960 -0.006 0.000 0.258 308 G HA3 0.557 4.513 3.960 -0.006 0.000 0.258 308 G C 0.380 175.305 174.900 0.042 0.000 1.202 308 G CA 0.154 45.283 45.100 0.048 0.000 0.851 308 G HN 0.898 nan 8.290 nan 0.000 0.556 309 V N 1.651 121.593 119.914 0.047 0.000 2.450 309 V HA 0.033 4.150 4.120 -0.006 0.000 0.281 309 V C 0.858 176.978 176.094 0.042 0.000 1.019 309 V CA 0.068 62.394 62.300 0.043 0.000 1.062 309 V CB 0.767 32.620 31.823 0.050 0.000 0.979 309 V HN 0.840 nan 8.190 nan 0.000 0.477 310 Q N 5.058 124.879 119.800 0.036 0.000 2.337 310 Q HA 0.464 4.801 4.340 -0.006 0.000 0.270 310 Q C -0.709 175.320 176.000 0.047 0.000 1.002 310 Q CA -0.258 55.566 55.803 0.034 0.000 0.888 310 Q CB 1.242 29.997 28.738 0.028 0.000 1.222 310 Q HN 0.736 nan 8.270 nan 0.000 0.400 311 V N 0.593 120.538 119.914 0.052 0.000 3.147 311 V HA 0.473 4.590 4.120 -0.006 0.000 0.306 311 V C -0.803 175.336 176.094 0.075 0.000 1.209 311 V CA -1.102 61.245 62.300 0.077 0.000 1.023 311 V CB 1.734 33.613 31.823 0.092 0.000 1.059 311 V HN 0.981 nan 8.190 nan 0.000 0.435 312 D N 0.472 120.937 120.400 0.108 0.000 2.478 312 D HA 0.242 4.879 4.640 -0.006 0.000 0.269 312 D C 0.742 177.106 176.300 0.106 0.000 1.232 312 D CA -0.144 53.926 54.000 0.117 0.000 1.059 312 D CB 0.654 41.554 40.800 0.165 0.000 1.104 312 D HN 0.698 nan 8.370 nan 0.000 0.566 313 E N -1.388 118.856 120.200 0.074 0.000 2.333 313 E HA -0.081 4.266 4.350 -0.006 0.000 0.198 313 E C 0.863 177.324 176.600 -0.232 0.000 1.007 313 E CA 0.737 57.078 56.400 -0.098 0.000 0.845 313 E CB -0.316 29.238 29.700 -0.243 0.000 0.766 313 E HN 0.398 nan 8.360 nan 0.000 0.507 314 F N -0.278 119.699 119.950 0.045 0.000 2.664 314 F HA 0.178 4.701 4.527 -0.006 0.000 0.303 314 F C 0.663 176.480 175.800 0.029 0.000 1.092 314 F CA -0.098 57.913 58.000 0.019 0.000 1.305 314 F CB 0.554 39.549 39.000 -0.009 0.000 1.054 314 F HN -0.240 nan 8.300 nan 0.000 0.565 315 S N -0.162 115.654 115.700 0.193 0.000 3.315 315 S HA -0.199 4.268 4.470 -0.006 0.000 0.283 315 S C 0.301 175.051 174.600 0.251 0.000 1.279 315 S CA 0.121 58.429 58.200 0.179 0.000 0.984 315 S CB -1.486 61.802 63.200 0.146 0.000 1.184 315 S HN 0.439 nan 8.310 nan 0.000 0.653 316 R N 2.184 122.844 120.500 0.267 0.000 2.308 316 R HA 0.449 4.786 4.340 -0.006 0.000 0.305 316 R C 1.035 177.436 176.300 0.169 0.000 1.053 316 R CA 0.214 56.495 56.100 0.301 0.000 0.957 316 R CB 0.586 31.046 30.300 0.268 0.000 1.022 316 R HN 0.496 nan 8.270 nan 0.000 0.461 317 T N -1.496 113.124 114.554 0.111 0.000 2.770 317 T HA 0.012 4.358 4.350 -0.006 0.000 0.281 317 T C 1.188 175.906 174.700 0.031 0.000 0.981 317 T CA -0.448 61.682 62.100 0.049 0.000 0.955 317 T CB 0.546 69.418 68.868 0.006 0.000 1.060 317 T HN 0.752 nan 8.240 nan 0.000 0.531 318 N N -0.792 117.917 118.700 0.015 0.000 2.453 318 N HA -0.001 4.736 4.740 -0.006 0.000 0.183 318 N C 0.017 175.521 175.510 -0.010 0.000 1.041 318 N CA 0.028 53.083 53.050 0.008 0.000 0.900 318 N CB -0.144 38.347 38.487 0.007 0.000 0.961 318 N HN 0.320 nan 8.380 nan 0.000 0.443 319 V N 1.931 121.826 119.914 -0.032 0.000 2.432 319 V HA 0.311 4.427 4.120 -0.006 0.000 0.275 319 V C -2.080 173.959 176.094 -0.090 0.000 1.043 319 V CA -1.875 60.391 62.300 -0.057 0.000 0.925 319 V CB 1.151 32.934 31.823 -0.068 0.000 0.985 319 V HN 0.088 nan 8.190 nan 0.000 0.466 320 P HA 0.168 nan 4.420 nan 0.000 0.269 320 P C 0.429 177.628 177.300 -0.168 0.000 1.209 320 P CA 0.237 63.289 63.100 -0.079 0.000 0.776 320 P CB 0.185 31.860 31.700 -0.043 0.000 0.876 321 N N 0.131 118.704 118.700 -0.211 0.000 2.828 321 N HA -0.204 4.532 4.740 -0.006 0.000 0.248 321 N C -1.040 174.038 175.510 -0.720 0.000 1.044 321 N CA 1.300 54.143 53.050 -0.345 0.000 0.851 321 N CB -2.415 35.923 38.487 -0.247 0.000 1.136 321 N HN 0.359 nan 8.380 nan 0.000 0.572 322 I N 0.183 120.262 120.570 -0.819 0.000 2.436 322 I HA 0.467 4.634 4.170 -0.006 0.000 0.289 322 I C -0.677 175.019 176.117 -0.702 0.000 1.010 322 I CA -0.979 59.934 61.300 -0.644 0.000 1.098 322 I CB 0.907 38.752 38.000 -0.258 0.000 1.266 322 I HN -0.039 nan 8.210 nan 0.000 0.434 323 Y N 3.911 124.251 120.300 0.067 0.000 2.602 323 Y HA 0.851 5.397 4.550 -0.006 0.000 0.342 323 Y C -0.001 175.940 175.900 0.068 0.000 1.029 323 Y CA -1.332 56.809 58.100 0.068 0.000 1.080 323 Y CB 1.884 40.387 38.460 0.070 0.000 1.284 323 Y HN 0.583 nan 8.280 nan 0.000 0.485 324 A N 1.810 124.770 122.820 0.235 0.000 2.459 324 A HA 0.862 5.179 4.320 -0.006 0.000 0.296 324 A C -1.263 176.411 177.584 0.150 0.000 1.039 324 A CA -0.579 51.553 52.037 0.158 0.000 0.698 324 A CB 0.954 20.020 19.000 0.110 0.000 1.261 324 A HN 0.843 nan 8.150 nan 0.000 0.405 325 I N -0.935 119.716 120.570 0.135 0.000 3.174 325 I HA 0.963 5.129 4.170 -0.006 0.000 0.313 325 I C 0.545 176.732 176.117 0.117 0.000 1.155 325 I CA -0.320 61.055 61.300 0.126 0.000 0.977 325 I CB 1.915 39.989 38.000 0.123 0.000 1.248 325 I HN 2.039 nan 8.210 nan 0.000 0.453 326 G N 2.231 111.102 108.800 0.118 0.000 2.598 326 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.244 326 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.244 326 G C -0.000 174.968 174.900 0.114 0.000 1.302 326 G CA 0.569 45.739 45.100 0.117 0.000 0.903 326 G HN 0.860 nan 8.290 nan 0.000 0.575 327 D N -0.318 120.155 120.400 0.122 0.000 2.182 327 D HA -0.084 4.553 4.640 -0.006 0.000 0.201 327 D C 2.364 178.732 176.300 0.113 0.000 0.986 327 D CA 1.108 55.183 54.000 0.124 0.000 0.847 327 D CB -0.137 40.752 40.800 0.149 0.000 0.942 327 D HN 0.476 nan 8.370 nan 0.000 0.467 328 I N 1.185 121.821 120.570 0.110 0.000 2.399 328 I HA -0.282 3.885 4.170 -0.006 0.000 0.254 328 I C 1.817 177.982 176.117 0.080 0.000 1.146 328 I CA 1.588 62.945 61.300 0.096 0.000 1.412 328 I CB -0.055 37.999 38.000 0.090 0.000 1.076 328 I HN 0.107 nan 8.210 nan 0.000 0.432 329 T N -3.400 111.200 114.554 0.077 0.000 3.113 329 T HA -0.041 4.306 4.350 -0.006 0.000 0.256 329 T C 0.958 175.680 174.700 0.036 0.000 1.131 329 T CA 0.550 62.683 62.100 0.056 0.000 1.074 329 T CB -0.200 68.699 68.868 0.053 0.000 0.944 329 T HN 0.410 nan 8.240 nan 0.000 0.516 330 D N 0.235 120.665 120.400 0.050 0.000 2.837 330 D HA -0.154 4.482 4.640 -0.006 0.000 0.230 330 D C 0.848 177.154 176.300 0.011 0.000 1.152 330 D CA 0.401 54.427 54.000 0.044 0.000 0.736 330 D CB -0.565 40.262 40.800 0.046 0.000 1.084 330 D HN 0.285 nan 8.370 nan 0.000 0.429 331 R N -0.441 120.052 120.500 -0.012 0.000 0.931 331 R HA 0.442 4.779 4.340 -0.006 0.000 0.071 331 R C 0.470 176.769 176.300 -0.002 0.000 0.967 331 R CA -0.058 56.000 56.100 -0.069 0.000 2.105 331 R CB -0.708 29.457 30.300 -0.226 0.000 0.777 331 R HN 0.237 nan 8.270 nan 0.000 0.745 332 L N 2.763 124.006 121.223 0.033 0.000 2.278 332 L HA 0.340 4.676 4.340 -0.006 0.000 0.287 332 L C 0.434 177.356 176.870 0.086 0.000 1.072 332 L CA 0.015 54.895 54.840 0.067 0.000 0.819 332 L CB 0.605 42.722 42.059 0.098 0.000 1.176 332 L HN 0.255 nan 8.230 nan 0.000 0.435 333 M N 6.230 125.884 119.600 0.090 0.000 3.436 333 M HA 0.311 4.787 4.480 -0.006 0.000 0.240 333 M C -0.881 175.481 176.300 0.104 0.000 1.469 333 M CA 0.361 55.733 55.300 0.121 0.000 1.622 333 M CB -0.332 32.367 32.600 0.164 0.000 1.098 333 M HN 0.479 nan 8.290 nan 0.000 0.568 334 L N -0.401 120.871 121.223 0.082 0.000 2.401 334 L HA 0.399 4.735 4.340 -0.006 0.000 0.266 334 L C 1.218 178.133 176.870 0.075 0.000 0.991 334 L CA -0.499 54.376 54.840 0.058 0.000 0.818 334 L CB 2.231 44.303 42.059 0.021 0.000 1.321 334 L HN 0.250 nan 8.230 nan 0.000 0.413 335 T N 1.282 115.882 114.554 0.077 0.000 2.652 335 T HA -0.079 4.267 4.350 -0.006 0.000 0.267 335 T C -1.147 173.586 174.700 0.055 0.000 1.039 335 T CA 1.853 63.998 62.100 0.075 0.000 1.153 335 T CB -0.506 68.408 68.868 0.077 0.000 0.863 335 T HN 0.465 nan 8.240 nan 0.000 0.428 336 P HA 0.088 nan 4.420 nan 0.000 0.230 336 P C 1.273 178.584 177.300 0.020 0.000 1.158 336 P CA 0.369 63.484 63.100 0.026 0.000 0.769 336 P CB -0.106 31.605 31.700 0.018 0.000 0.807 337 V N 0.085 120.018 119.914 0.031 0.000 2.407 337 V HA -0.136 3.980 4.120 -0.006 0.000 0.245 337 V C 2.477 178.603 176.094 0.052 0.000 1.041 337 V CA 1.927 64.245 62.300 0.030 0.000 1.040 337 V CB -1.581 30.282 31.823 0.067 0.000 0.671 337 V HN 0.087 nan 8.190 nan 0.000 0.455 338 A N 0.243 123.107 122.820 0.073 0.000 1.908 338 A HA -0.202 4.115 4.320 -0.006 0.000 0.218 338 A C 2.194 179.817 177.584 0.065 0.000 1.181 338 A CA 2.019 54.105 52.037 0.082 0.000 0.627 338 A CB -0.563 18.492 19.000 0.093 0.000 0.818 338 A HN 0.490 nan 8.150 nan 0.000 0.445 339 I N -0.159 120.441 120.570 0.049 0.000 2.179 339 I HA -0.276 3.891 4.170 -0.006 0.000 0.242 339 I C 2.578 178.713 176.117 0.031 0.000 1.088 339 I CA 1.589 62.911 61.300 0.037 0.000 1.357 339 I CB -0.466 37.546 38.000 0.020 0.000 1.051 339 I HN 0.495 nan 8.210 nan 0.000 0.409 340 N N 0.994 119.703 118.700 0.015 0.000 2.120 340 N HA -0.222 4.515 4.740 -0.006 0.000 0.188 340 N C 1.746 177.255 175.510 -0.000 0.000 1.024 340 N CA 1.575 54.622 53.050 -0.004 0.000 0.852 340 N CB 0.038 38.502 38.487 -0.039 0.000 1.003 340 N HN 0.426 nan 8.380 nan 0.000 0.424 341 E N -0.339 119.869 120.200 0.013 0.000 2.051 341 E HA -0.126 4.221 4.350 -0.006 0.000 0.192 341 E C 1.983 178.616 176.600 0.055 0.000 0.991 341 E CA 1.126 57.548 56.400 0.036 0.000 0.799 341 E CB -0.368 29.380 29.700 0.079 0.000 0.748 341 E HN 0.472 nan 8.360 nan 0.000 0.449 342 G N 1.058 109.900 108.800 0.069 0.000 2.440 342 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.218 342 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.218 342 G C 1.672 176.624 174.900 0.087 0.000 1.154 342 G CA 0.988 46.139 45.100 0.085 0.000 0.767 342 G HN 0.358 nan 8.290 nan 0.000 0.552 343 A N 1.123 123.990 122.820 0.078 0.000 1.902 343 A HA 0.281 4.598 4.320 -0.006 0.000 0.217 343 A C 2.829 180.464 177.584 0.084 0.000 1.181 343 A CA 2.294 54.387 52.037 0.093 0.000 0.623 343 A CB -0.814 18.230 19.000 0.074 0.000 0.818 343 A HN 0.785 nan 8.150 nan 0.000 0.443 344 A N -0.379 122.471 122.820 0.050 0.000 1.877 344 A HA -0.040 4.277 4.320 -0.006 0.000 0.216 344 A C 2.167 179.771 177.584 0.034 0.000 1.186 344 A CA 1.702 53.761 52.037 0.038 0.000 0.620 344 A CB -0.727 18.276 19.000 0.004 0.000 0.822 344 A HN 0.780 nan 8.150 nan 0.000 0.443 345 L N -0.098 121.136 121.223 0.018 0.000 2.042 345 L HA -0.134 4.203 4.340 -0.006 0.000 0.210 345 L C 2.291 179.097 176.870 -0.107 0.000 1.076 345 L CA 2.011 56.818 54.840 -0.055 0.000 0.749 345 L CB -0.341 41.685 42.059 -0.054 0.000 0.893 345 L HN 0.143 nan 8.230 nan 0.000 0.432 346 V N -0.330 119.592 119.914 0.013 0.000 2.548 346 V HA -0.204 3.912 4.120 -0.006 0.000 0.249 346 V C 2.151 178.246 176.094 0.003 0.000 1.055 346 V CA 1.656 64.012 62.300 0.094 0.000 1.065 346 V CB -0.757 31.229 31.823 0.272 0.000 0.681 346 V HN 0.457 nan 8.190 nan 0.000 0.462 347 D N 0.009 120.432 120.400 0.039 0.000 2.144 347 D HA -0.129 4.507 4.640 -0.006 0.000 0.199 347 D C 2.260 178.486 176.300 -0.123 0.000 0.984 347 D CA 1.810 55.803 54.000 -0.011 0.000 0.834 347 D CB -0.258 40.590 40.800 0.080 0.000 0.955 347 D HN 0.390 nan 8.370 nan 0.000 0.465 348 T N 0.287 114.775 114.554 -0.111 0.000 2.732 348 T HA -0.050 4.296 4.350 -0.006 0.000 0.261 348 T C 2.266 176.782 174.700 -0.307 0.000 1.040 348 T CA 0.806 62.814 62.100 -0.153 0.000 1.145 348 T CB -0.229 68.594 68.868 -0.075 0.000 0.866 348 T HN -0.039 nan 8.240 nan 0.000 0.427 349 V N 0.176 119.813 119.914 -0.462 0.000 2.407 349 V HA 0.028 4.145 4.120 -0.006 0.000 0.245 349 V C 1.813 177.407 176.094 -0.833 0.000 1.041 349 V CA 1.505 63.364 62.300 -0.735 0.000 1.040 349 V CB -0.522 30.626 31.823 -1.126 0.000 0.671 349 V HN 0.386 nan 8.190 nan 0.000 0.455 350 F N -0.035 119.675 119.950 -0.400 0.000 2.717 350 F HA 0.507 5.030 4.527 -0.005 0.000 0.297 350 F C 1.470 176.776 175.800 -0.824 0.000 1.113 350 F CA 0.060 57.767 58.000 -0.489 0.000 1.319 350 F CB -0.390 38.368 39.000 -0.404 0.000 1.097 350 F HN 0.148 nan 8.300 nan 0.000 0.595 351 G N -0.376 107.984 108.800 -0.733 0.000 2.702 351 G HA2 0.254 4.211 3.960 -0.006 0.000 0.254 351 G HA3 0.254 4.211 3.960 -0.006 0.000 0.254 351 G C 0.115 174.859 174.900 -0.259 0.000 1.380 351 G CA -0.516 44.150 45.100 -0.723 0.000 1.042 351 G HN 0.066 nan 8.290 nan 0.000 0.557 352 N N 0.085 118.724 118.700 -0.102 0.000 2.451 352 N HA 0.171 4.908 4.740 -0.006 0.000 0.271 352 N C -0.509 174.991 175.510 -0.016 0.000 1.410 352 N CA -0.100 52.919 53.050 -0.052 0.000 0.884 352 N CB 1.467 39.946 38.487 -0.013 0.000 1.332 352 N HN 0.211 nan 8.380 nan 0.000 0.498 353 K N 1.618 122.009 120.400 -0.015 0.000 3.029 353 K HA 0.299 4.616 4.320 -0.006 0.000 0.169 353 K C -2.804 173.812 176.600 0.026 0.000 1.090 353 K CA -1.419 54.880 56.287 0.021 0.000 0.883 353 K CB 1.633 34.166 32.500 0.055 0.000 1.080 353 K HN -0.033 nan 8.250 nan 0.000 0.613 354 P HA -0.002 nan 4.420 nan 0.000 0.263 354 P C -0.585 176.824 177.300 0.181 0.000 1.175 354 P CA 0.413 63.559 63.100 0.077 0.000 0.761 354 P CB 0.515 32.227 31.700 0.020 0.000 0.794 355 R N 1.875 122.532 120.500 0.261 0.000 2.594 355 R HA 0.389 4.725 4.340 -0.006 0.000 0.265 355 R C -1.172 175.138 176.300 0.016 0.000 1.070 355 R CA -0.900 55.277 56.100 0.128 0.000 0.909 355 R CB 1.565 31.900 30.300 0.059 0.000 1.243 355 R HN 0.488 nan 8.270 nan 0.000 0.455 356 K N 1.595 121.883 120.400 -0.186 0.000 2.316 356 K HA 0.407 4.724 4.320 -0.006 0.000 0.251 356 K C -0.991 175.477 176.600 -0.220 0.000 0.934 356 K CA -0.766 55.303 56.287 -0.363 0.000 0.802 356 K CB 2.159 34.182 32.500 -0.794 0.000 1.171 356 K HN 0.308 nan 8.250 nan 0.000 0.426 357 T N 2.262 116.692 114.554 -0.208 0.000 2.888 357 T HA -0.045 4.302 4.350 -0.006 0.000 0.301 357 T C -0.445 174.037 174.700 -0.362 0.000 1.001 357 T CA 0.289 62.221 62.100 -0.280 0.000 1.147 357 T CB 0.364 69.016 68.868 -0.360 0.000 0.931 357 T HN 0.549 nan 8.240 nan 0.000 0.541 358 D N 1.445 121.674 120.400 -0.286 0.000 2.339 358 D HA 0.043 4.679 4.640 -0.006 0.000 0.241 358 D C 0.824 176.973 176.300 -0.252 0.000 1.183 358 D CA -0.260 53.621 54.000 -0.198 0.000 0.859 358 D CB 0.425 41.163 40.800 -0.103 0.000 1.067 358 D HN 0.567 nan 8.370 nan 0.000 0.484 359 H N 2.012 121.063 119.070 -0.031 0.000 2.539 359 H HA 0.078 4.631 4.556 -0.006 0.000 0.269 359 H C 0.592 175.909 175.328 -0.019 0.000 0.980 359 H CA 0.252 56.287 56.048 -0.022 0.000 1.152 359 H CB 0.412 30.162 29.762 -0.021 0.000 1.407 359 H HN 0.389 nan 8.280 nan 0.000 0.564 360 T N -1.852 112.743 114.554 0.067 0.000 2.943 360 T HA 0.360 4.707 4.350 -0.006 0.000 0.284 360 T C 0.616 175.324 174.700 0.014 0.000 1.015 360 T CA -0.824 61.300 62.100 0.041 0.000 1.042 360 T CB 2.067 70.959 68.868 0.039 0.000 1.055 360 T HN 0.295 nan 8.240 nan 0.000 0.500 361 R N -0.779 119.727 120.500 0.010 0.000 3.770 361 R HA -0.101 4.235 4.340 -0.006 0.000 0.305 361 R C -0.476 175.817 176.300 -0.011 0.000 1.184 361 R CA 0.419 56.517 56.100 -0.004 0.000 0.823 361 R CB -2.563 27.735 30.300 -0.002 0.000 1.285 361 R HN 0.554 nan 8.270 nan 0.000 0.499 362 V N 1.234 121.143 119.914 -0.010 0.000 2.488 362 V HA 0.443 4.560 4.120 -0.006 0.000 0.277 362 V C 1.133 177.216 176.094 -0.017 0.000 1.046 362 V CA 0.130 62.422 62.300 -0.014 0.000 0.986 362 V CB 1.383 33.202 31.823 -0.007 0.000 0.989 362 V HN 0.369 nan 8.190 nan 0.000 0.475 363 A N 5.075 127.887 122.820 -0.014 0.000 2.371 363 A HA 0.740 5.057 4.320 -0.006 0.000 0.257 363 A C 0.434 178.013 177.584 -0.010 0.000 1.089 363 A CA 0.267 52.297 52.037 -0.012 0.000 0.794 363 A CB 0.454 19.450 19.000 -0.007 0.000 1.029 363 A HN 1.221 nan 8.150 nan 0.000 0.488 364 S N -0.109 115.588 115.700 -0.006 0.000 2.643 364 S HA 0.865 5.331 4.470 -0.006 0.000 0.270 364 S C -0.578 174.017 174.600 -0.010 0.000 1.166 364 S CA -0.157 58.037 58.200 -0.010 0.000 0.815 364 S CB 1.216 64.398 63.200 -0.030 0.000 1.139 364 S HN 2.256 nan 8.310 nan 0.000 0.472 365 A N 0.150 122.937 122.820 -0.056 0.000 2.479 365 A HA 0.893 5.210 4.320 -0.006 0.000 0.296 365 A C -1.308 176.164 177.584 -0.187 0.000 1.121 365 A CA -0.892 51.033 52.037 -0.186 0.000 0.743 365 A CB 1.684 20.421 19.000 -0.438 0.000 1.323 365 A HN 1.360 nan 8.150 nan 0.000 0.415 366 V N 0.551 120.287 119.914 -0.296 0.000 2.483 366 V HA 0.343 4.460 4.120 -0.006 0.000 0.297 366 V C -1.083 174.838 176.094 -0.288 0.000 1.027 366 V CA -0.081 62.102 62.300 -0.194 0.000 0.855 366 V CB 1.163 32.824 31.823 -0.270 0.000 0.995 366 V HN 0.743 nan 8.190 nan 0.000 0.424 367 F N 3.144 123.091 119.950 -0.004 0.000 2.833 367 F HA 0.214 4.738 4.527 -0.005 0.000 0.327 367 F C 1.528 177.296 175.800 -0.053 0.000 1.184 367 F CA -0.217 57.765 58.000 -0.030 0.000 1.328 367 F CB -0.046 38.938 39.000 -0.025 0.000 1.440 367 F HN 0.576 nan 8.300 nan 0.000 0.569 368 S N -0.209 115.492 115.700 0.000 0.000 2.617 368 S HA 0.530 4.996 4.470 -0.006 0.000 0.259 368 S C -0.169 174.422 174.600 -0.015 0.000 1.301 368 S CA -0.682 57.505 58.200 -0.023 0.000 0.984 368 S CB 1.386 64.539 63.200 -0.078 0.000 0.954 368 S HN 0.268 nan 8.310 nan 0.000 0.572 369 I N 2.072 122.631 120.570 -0.018 0.000 2.390 369 I HA 0.343 4.510 4.170 -0.006 0.000 0.283 369 I C -2.409 173.701 176.117 -0.010 0.000 1.016 369 I CA -2.242 59.048 61.300 -0.017 0.000 1.151 369 I CB 1.483 39.472 38.000 -0.018 0.000 1.293 369 I HN 0.463 nan 8.210 nan 0.000 0.458 370 P HA 0.270 nan 4.420 nan 0.000 0.274 370 P C -2.561 174.693 177.300 -0.077 0.000 1.246 370 P CA -1.159 61.913 63.100 -0.045 0.000 0.795 370 P CB -0.023 31.649 31.700 -0.048 0.000 1.006 371 P HA 0.366 nan 4.420 nan 0.000 0.280 371 P C -0.667 176.506 177.300 -0.212 0.000 1.272 371 P CA -0.226 62.759 63.100 -0.192 0.000 0.819 371 P CB 0.928 32.459 31.700 -0.281 0.000 1.122 372 I N -0.288 120.123 120.570 -0.265 0.000 2.493 372 I HA 0.591 4.758 4.170 -0.006 0.000 0.298 372 I C 0.623 176.624 176.117 -0.193 0.000 0.998 372 I CA -0.466 60.707 61.300 -0.212 0.000 1.137 372 I CB 1.995 39.849 38.000 -0.242 0.000 1.310 372 I HN 0.365 nan 8.210 nan 0.000 0.445 373 G N 2.343 111.078 108.800 -0.109 0.000 2.566 373 G HA2 0.635 4.591 3.960 -0.006 0.000 0.311 373 G HA3 0.635 4.591 3.960 -0.006 0.000 0.311 373 G C -1.203 173.700 174.900 0.005 0.000 1.322 373 G CA -0.348 44.712 45.100 -0.066 0.000 0.969 373 G HN 0.488 nan 8.290 nan 0.000 0.490 374 T N -0.829 113.744 114.554 0.033 0.000 2.889 374 T HA 0.539 4.886 4.350 -0.006 0.000 0.315 374 T C -1.676 173.017 174.700 -0.012 0.000 1.291 374 T CA -0.453 61.676 62.100 0.049 0.000 1.028 374 T CB 1.559 70.564 68.868 0.229 0.000 1.235 374 T HN 1.124 nan 8.240 nan 0.000 0.491 375 C N 3.331 122.577 119.300 -0.090 0.000 2.716 375 C HA 0.845 5.301 4.460 -0.006 0.000 0.366 375 C C 0.670 175.592 174.990 -0.113 0.000 1.073 375 C CA 1.146 60.117 59.018 -0.079 0.000 1.260 375 C CB -0.142 27.559 27.740 -0.065 0.000 1.755 375 C HN 1.756 nan 8.230 nan 0.000 0.475 376 G N 4.676 113.452 108.800 -0.041 0.000 2.545 376 G HA2 -0.078 3.878 3.960 -0.006 0.000 0.216 376 G HA3 -0.078 3.878 3.960 -0.006 0.000 0.216 376 G C -0.934 174.004 174.900 0.064 0.000 1.314 376 G CA -0.380 44.712 45.100 -0.012 0.000 0.906 376 G HN 1.060 nan 8.290 nan 0.000 0.563 377 L N 1.260 122.526 121.223 0.072 0.000 2.380 377 L HA 0.452 4.788 4.340 -0.006 0.000 0.273 377 L C 1.509 178.484 176.870 0.175 0.000 1.138 377 L CA -0.456 54.440 54.840 0.093 0.000 0.832 377 L CB 0.624 42.730 42.059 0.079 0.000 1.124 377 L HN 0.677 nan 8.230 nan 0.000 0.454 378 I N -0.420 120.179 120.570 0.049 0.000 2.764 378 I HA 0.114 4.280 4.170 -0.006 0.000 0.294 378 I C 1.380 177.461 176.117 -0.060 0.000 1.045 378 I CA -0.577 60.670 61.300 -0.089 0.000 1.340 378 I CB 0.794 38.675 38.000 -0.199 0.000 1.436 378 I HN 0.797 nan 8.210 nan 0.000 0.567 379 E N 3.093 123.239 120.200 -0.090 0.000 2.077 379 E HA -0.257 4.089 4.350 -0.006 0.000 0.193 379 E C 1.378 177.775 176.600 -0.339 0.000 0.989 379 E CA 1.485 57.793 56.400 -0.154 0.000 0.800 379 E CB -0.371 29.305 29.700 -0.040 0.000 0.746 379 E HN 0.855 nan 8.360 nan 0.000 0.452 380 E N 1.798 121.855 120.200 -0.237 0.000 2.150 380 E HA -0.127 4.219 4.350 -0.006 0.000 0.193 380 E C 2.313 178.834 176.600 -0.131 0.000 0.985 380 E CA 1.219 57.490 56.400 -0.215 0.000 0.814 380 E CB -0.465 29.191 29.700 -0.074 0.000 0.752 380 E HN 0.288 nan 8.360 nan 0.000 0.466 381 V N 2.262 122.127 119.914 -0.082 0.000 2.307 381 V HA -0.213 3.904 4.120 -0.006 0.000 0.245 381 V C 2.788 178.882 176.094 0.001 0.000 1.045 381 V CA 1.957 64.238 62.300 -0.032 0.000 1.024 381 V CB -0.973 30.843 31.823 -0.012 0.000 0.651 381 V HN 0.429 nan 8.190 nan 0.000 0.449 382 A N 0.209 123.036 122.820 0.011 0.000 1.908 382 A HA -0.164 4.152 4.320 -0.006 0.000 0.218 382 A C 2.450 180.116 177.584 0.137 0.000 1.181 382 A CA 2.228 54.344 52.037 0.131 0.000 0.627 382 A CB -0.915 18.128 19.000 0.070 0.000 0.818 382 A HN 0.596 nan 8.150 nan 0.000 0.445 383 A N -0.393 122.381 122.820 -0.077 0.000 1.948 383 A HA -0.216 4.100 4.320 -0.006 0.000 0.220 383 A C 2.050 179.656 177.584 0.037 0.000 1.177 383 A CA 2.067 54.069 52.037 -0.058 0.000 0.636 383 A CB -0.435 18.365 19.000 -0.334 0.000 0.815 383 A HN 0.527 nan 8.150 nan 0.000 0.449 384 K N -0.925 119.476 120.400 0.003 0.000 2.504 384 K HA -0.016 4.300 4.320 -0.006 0.000 0.195 384 K C 0.962 177.544 176.600 -0.030 0.000 1.036 384 K CA 1.116 57.403 56.287 0.001 0.000 0.984 384 K CB 0.038 32.532 32.500 -0.010 0.000 0.788 384 K HN 0.621 nan 8.250 nan 0.000 0.488 385 E N -1.426 118.751 120.200 -0.038 0.000 2.641 385 E HA 0.161 4.507 4.350 -0.006 0.000 0.224 385 E C -0.930 175.304 176.600 -0.610 0.000 0.951 385 E CA -0.192 56.044 56.400 -0.272 0.000 1.102 385 E CB 0.692 30.214 29.700 -0.298 0.000 1.091 385 E HN -0.022 nan 8.360 nan 0.000 0.507 386 F N -0.208 119.758 119.950 0.027 0.000 2.591 386 F HA 0.235 4.758 4.527 -0.006 0.000 0.309 386 F C 1.168 177.007 175.800 0.066 0.000 1.098 386 F CA -0.915 57.114 58.000 0.047 0.000 0.937 386 F CB 1.815 40.849 39.000 0.057 0.000 1.250 386 F HN -0.212 nan 8.300 nan 0.000 0.447 387 E N 1.403 121.748 120.200 0.242 0.000 2.077 387 E HA -0.084 4.262 4.350 -0.006 0.000 0.193 387 E C -0.184 176.542 176.600 0.210 0.000 0.989 387 E CA 1.421 57.927 56.400 0.177 0.000 0.800 387 E CB 0.292 30.072 29.700 0.134 0.000 0.746 387 E HN 0.444 nan 8.360 nan 0.000 0.452 388 K N 0.361 120.915 120.400 0.255 0.000 2.640 388 K HA 0.321 4.637 4.320 -0.006 0.000 0.245 388 K C -1.777 174.999 176.600 0.294 0.000 0.962 388 K CA -0.492 55.955 56.287 0.267 0.000 0.896 388 K CB 2.406 35.058 32.500 0.254 0.000 1.147 388 K HN -0.127 nan 8.250 nan 0.000 0.445 389 V N 2.231 122.324 119.914 0.299 0.000 2.483 389 V HA 0.668 4.785 4.120 -0.006 0.000 0.295 389 V C -0.204 176.022 176.094 0.219 0.000 1.035 389 V CA -0.845 61.591 62.300 0.227 0.000 0.896 389 V CB 1.613 33.547 31.823 0.185 0.000 0.986 389 V HN 0.828 nan 8.190 nan 0.000 0.447 390 A N 4.312 127.189 122.820 0.095 0.000 2.324 390 A HA 0.831 5.147 4.320 -0.006 0.000 0.330 390 A C -0.766 176.661 177.584 -0.262 0.000 1.165 390 A CA -0.530 51.371 52.037 -0.227 0.000 0.813 390 A CB 1.440 20.260 19.000 -0.300 0.000 1.197 390 A HN 0.657 nan 8.150 nan 0.000 0.484 391 V N 2.944 122.505 119.914 -0.588 0.000 2.357 391 V HA 0.315 4.431 4.120 -0.006 0.000 0.284 391 V C -1.177 174.530 176.094 -0.644 0.000 1.018 391 V CA -0.272 61.696 62.300 -0.554 0.000 0.841 391 V CB 0.414 31.732 31.823 -0.842 0.000 0.991 391 V HN 0.761 nan 8.190 nan 0.000 0.437 392 Y N 4.950 125.084 120.300 -0.277 0.000 2.330 392 Y HA 0.718 5.265 4.550 -0.005 0.000 0.336 392 Y C 0.187 176.018 175.900 -0.115 0.000 1.036 392 Y CA -0.604 57.387 58.100 -0.181 0.000 1.125 392 Y CB 1.742 40.141 38.460 -0.102 0.000 1.194 392 Y HN 0.596 nan 8.280 nan 0.000 0.469 393 M N 3.343 122.976 119.600 0.054 0.000 2.326 393 M HA 0.534 5.011 4.480 -0.006 0.000 0.292 393 M C -1.460 174.916 176.300 0.127 0.000 1.081 393 M CA -0.306 55.041 55.300 0.078 0.000 0.919 393 M CB 1.710 34.345 32.600 0.059 0.000 1.634 393 M HN 0.583 nan 8.290 nan 0.000 0.451 394 S N 2.767 118.575 115.700 0.181 0.000 2.526 394 S HA 0.858 5.325 4.470 -0.006 0.000 0.293 394 S C -1.514 173.291 174.600 0.341 0.000 1.092 394 S CA -0.394 57.968 58.200 0.269 0.000 0.980 394 S CB 1.898 65.289 63.200 0.318 0.000 1.048 394 S HN 0.804 nan 8.310 nan 0.000 0.483 395 S N 3.257 119.208 115.700 0.419 0.000 2.584 395 S HA 0.729 5.195 4.470 -0.006 0.000 0.280 395 S C -1.781 173.050 174.600 0.384 0.000 1.162 395 S CA -0.690 57.687 58.200 0.295 0.000 0.951 395 S CB 0.238 63.520 63.200 0.136 0.000 1.108 395 S HN 1.186 nan 8.310 nan 0.000 0.464 396 F N -0.115 119.920 119.950 0.141 0.000 2.725 396 F HA 0.508 5.031 4.527 -0.006 0.000 0.311 396 F C -0.666 175.211 175.800 0.129 0.000 1.121 396 F CA -0.914 57.154 58.000 0.113 0.000 0.978 396 F CB 0.473 39.532 39.000 0.099 0.000 1.274 396 F HN 0.254 nan 8.300 nan 0.000 0.440 397 T N 4.060 118.669 114.554 0.092 0.000 2.799 397 T HA 0.392 4.738 4.350 -0.006 0.000 0.296 397 T C -2.387 172.411 174.700 0.163 0.000 0.947 397 T CA -0.628 61.493 62.100 0.035 0.000 1.141 397 T CB 0.444 69.351 68.868 0.065 0.000 0.891 397 T HN 0.373 nan 8.240 nan 0.000 0.533 398 P HA 0.071 nan 4.420 nan 0.000 0.271 398 P C 0.972 178.379 177.300 0.178 0.000 1.238 398 P CA -0.581 62.655 63.100 0.227 0.000 0.794 398 P CB 0.508 32.262 31.700 0.090 0.000 0.959 399 L N 2.232 123.546 121.223 0.152 0.000 2.044 399 L HA -0.118 4.218 4.340 -0.006 0.000 0.205 399 L C 2.291 179.208 176.870 0.078 0.000 1.075 399 L CA 1.834 56.735 54.840 0.102 0.000 0.747 399 L CB -1.359 40.748 42.059 0.080 0.000 0.903 399 L HN 0.443 nan 8.230 nan 0.000 0.435 400 M N -1.535 118.097 119.600 0.054 0.000 2.143 400 M HA -0.266 4.211 4.480 -0.006 0.000 0.258 400 M C 1.705 178.037 176.300 0.054 0.000 1.071 400 M CA 2.128 57.478 55.300 0.084 0.000 1.088 400 M CB -0.963 31.607 32.600 -0.050 0.000 1.360 400 M HN 0.229 nan 8.290 nan 0.000 0.404 401 H N 0.496 119.629 119.070 0.105 0.000 2.551 401 H HA 0.163 4.716 4.556 -0.006 0.000 0.266 401 H C 1.360 176.697 175.328 0.015 0.000 0.977 401 H CA 0.622 56.695 56.048 0.042 0.000 1.163 401 H CB -0.357 29.379 29.762 -0.042 0.000 1.381 401 H HN 0.575 nan 8.280 nan 0.000 0.581 402 N N 0.779 119.550 118.700 0.118 0.000 2.109 402 N HA -0.066 4.670 4.740 -0.006 0.000 0.188 402 N C 2.130 177.649 175.510 0.015 0.000 1.034 402 N CA 0.549 53.638 53.050 0.064 0.000 0.846 402 N CB -0.133 38.387 38.487 0.055 0.000 1.010 402 N HN 0.312 nan 8.380 nan 0.000 0.425 403 I N 1.195 121.741 120.570 -0.039 0.000 2.208 403 I HA -0.274 3.893 4.170 -0.006 0.000 0.245 403 I C 2.392 178.394 176.117 -0.192 0.000 1.097 403 I CA 1.312 62.496 61.300 -0.193 0.000 1.363 403 I CB -0.473 37.271 38.000 -0.426 0.000 1.051 403 I HN 0.177 nan 8.210 nan 0.000 0.413 404 S N 0.382 116.089 115.700 0.012 0.000 2.447 404 S HA -0.029 4.438 4.470 -0.006 0.000 0.233 404 S C 1.836 176.522 174.600 0.143 0.000 1.006 404 S CA 1.080 59.402 58.200 0.203 0.000 0.957 404 S CB -0.030 63.452 63.200 0.470 0.000 0.773 404 S HN 0.681 nan 8.310 nan 0.000 0.507 405 G N 0.138 108.995 108.800 0.095 0.000 2.234 405 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.235 405 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.235 405 G C 0.460 175.401 174.900 0.069 0.000 0.997 405 G CA 0.188 45.334 45.100 0.076 0.000 0.623 405 G HN 0.722 nan 8.290 nan 0.000 0.514 406 S N 1.770 117.479 115.700 0.016 0.000 4.069 406 S HA 0.242 4.709 4.470 -0.006 0.000 0.192 406 S C 1.669 176.015 174.600 -0.423 0.000 1.441 406 S CA 0.313 58.344 58.200 -0.281 0.000 0.994 406 S CB 0.302 63.182 63.200 -0.533 0.000 1.456 406 S HN 0.566 nan 8.310 nan 0.000 0.458 407 K N 0.728 121.058 120.400 -0.116 0.000 2.283 407 K HA -0.142 4.175 4.320 -0.006 0.000 0.202 407 K C 1.409 177.971 176.600 -0.064 0.000 1.048 407 K CA 1.098 57.358 56.287 -0.044 0.000 0.948 407 K CB -0.343 32.186 32.500 0.049 0.000 0.742 407 K HN 0.806 nan 8.250 nan 0.000 0.458 408 Y N 0.970 121.252 120.300 -0.030 0.000 2.639 408 Y HA 0.071 4.617 4.550 -0.006 0.000 0.297 408 Y C 0.328 176.189 175.900 -0.065 0.000 1.151 408 Y CA -0.000 58.075 58.100 -0.041 0.000 1.335 408 Y CB -0.484 37.949 38.460 -0.046 0.000 0.994 408 Y HN -0.238 nan 8.280 nan 0.000 0.548 409 K N 2.956 123.036 120.400 -0.534 0.000 2.155 409 K HA 0.094 4.411 4.320 -0.006 0.000 0.240 409 K C -0.312 176.187 176.600 -0.168 0.000 1.193 409 K CA -0.058 55.976 56.287 -0.422 0.000 1.104 409 K CB 0.147 32.207 32.500 -0.734 0.000 1.558 409 K HN 0.178 nan 8.250 nan 0.000 0.313 410 K N 2.098 122.439 120.400 -0.098 0.000 2.276 410 K HA 0.115 4.432 4.320 -0.006 0.000 0.283 410 K C -0.170 176.353 176.600 -0.128 0.000 1.044 410 K CA -0.387 55.842 56.287 -0.096 0.000 0.944 410 K CB 0.609 33.075 32.500 -0.056 0.000 1.012 410 K HN 0.246 nan 8.250 nan 0.000 0.472 411 F N 3.120 122.849 119.950 -0.368 0.000 2.410 411 F HA 0.182 4.705 4.527 -0.006 0.000 0.348 411 F C -0.391 175.236 175.800 -0.288 0.000 1.106 411 F CA -0.514 57.263 58.000 -0.372 0.000 1.163 411 F CB 0.807 39.455 39.000 -0.587 0.000 1.129 411 F HN 0.091 nan 8.300 nan 0.000 0.516 412 V N 5.769 125.209 119.914 -0.791 0.000 2.487 412 V HA 0.750 4.867 4.120 -0.006 0.000 0.298 412 V C -0.422 175.376 176.094 -0.494 0.000 1.028 412 V CA -0.770 61.288 62.300 -0.403 0.000 0.860 412 V CB 1.194 32.874 31.823 -0.238 0.000 0.991 412 V HN 0.975 nan 8.190 nan 0.000 0.427 413 A N 5.128 127.907 122.820 -0.069 0.000 2.330 413 A HA 0.879 5.196 4.320 -0.006 0.000 0.313 413 A C -0.523 177.101 177.584 0.067 0.000 1.124 413 A CA -0.721 51.346 52.037 0.052 0.000 0.774 413 A CB 1.090 20.279 19.000 0.315 0.000 1.198 413 A HN 0.792 nan 8.150 nan 0.000 0.465 414 K N 2.193 122.616 120.400 0.038 0.000 2.482 414 K HA 0.635 4.952 4.320 -0.006 0.000 0.251 414 K C -1.512 175.083 176.600 -0.008 0.000 0.936 414 K CA -0.275 56.046 56.287 0.057 0.000 0.791 414 K CB 2.458 35.028 32.500 0.117 0.000 1.213 414 K HN 0.657 nan 8.250 nan 0.000 0.428 415 I N 2.509 123.066 120.570 -0.022 0.000 2.406 415 I HA 0.339 4.505 4.170 -0.006 0.000 0.290 415 I C -0.646 175.477 176.117 0.011 0.000 0.999 415 I CA -1.289 59.939 61.300 -0.121 0.000 1.124 415 I CB 2.000 39.822 38.000 -0.297 0.000 1.289 415 I HN 0.170 nan 8.210 nan 0.000 0.441 416 V N 4.762 124.662 119.914 -0.023 0.000 2.384 416 V HA 0.452 4.568 4.120 -0.006 0.000 0.287 416 V C 0.252 176.336 176.094 -0.017 0.000 1.020 416 V CA -0.392 61.919 62.300 0.019 0.000 0.850 416 V CB 1.770 33.627 31.823 0.058 0.000 0.987 416 V HN 0.892 nan 8.190 nan 0.000 0.436 417 T N 0.841 115.415 114.554 0.032 0.000 2.940 417 T HA 0.443 4.789 4.350 -0.006 0.000 0.288 417 T C -0.233 174.429 174.700 -0.062 0.000 1.033 417 T CA -0.852 61.252 62.100 0.008 0.000 1.033 417 T CB 1.677 70.635 68.868 0.150 0.000 1.079 417 T HN 0.448 nan 8.240 nan 0.000 0.496 418 N N 0.244 118.833 118.700 -0.184 0.000 2.415 418 N HA 0.091 4.827 4.740 -0.006 0.000 0.246 418 N C 0.515 176.033 175.510 0.014 0.000 1.078 418 N CA -0.167 52.741 53.050 -0.237 0.000 0.942 418 N CB 0.396 38.574 38.487 -0.514 0.000 1.140 418 N HN 0.854 nan 8.380 nan 0.000 0.501 419 H N 2.103 121.196 119.070 0.039 0.000 2.521 419 H HA 0.082 4.635 4.556 -0.006 0.000 0.286 419 H C 1.192 176.579 175.328 0.098 0.000 1.034 419 H CA 1.481 57.601 56.048 0.120 0.000 1.278 419 H CB 0.516 30.409 29.762 0.218 0.000 1.386 419 H HN 0.516 nan 8.280 nan 0.000 0.567 420 S N -0.207 115.512 115.700 0.032 0.000 2.402 420 S HA -0.115 4.351 4.470 -0.006 0.000 0.229 420 S C 1.173 175.742 174.600 -0.051 0.000 1.021 420 S CA 1.363 59.555 58.200 -0.013 0.000 0.974 420 S CB 0.046 63.285 63.200 0.066 0.000 0.800 420 S HN 0.820 nan 8.310 nan 0.000 0.484 421 D N -1.737 118.639 120.400 -0.041 0.000 2.520 421 D HA 0.262 4.898 4.640 -0.006 0.000 0.223 421 D C 1.123 177.397 176.300 -0.043 0.000 1.186 421 D CA 0.692 54.669 54.000 -0.039 0.000 0.821 421 D CB -0.311 40.482 40.800 -0.012 0.000 1.072 421 D HN 0.341 nan 8.370 nan 0.000 0.518 422 G N 0.378 109.156 108.800 -0.037 0.000 2.176 422 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.253 422 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.253 422 G C 0.438 175.315 174.900 -0.037 0.000 0.979 422 G CA 0.313 45.407 45.100 -0.011 0.000 0.641 422 G HN 0.437 nan 8.290 nan 0.000 0.530 423 T N 1.441 115.961 114.554 -0.058 0.000 2.905 423 T HA 0.366 4.713 4.350 -0.006 0.000 0.299 423 T C 0.813 175.456 174.700 -0.095 0.000 1.024 423 T CA 0.276 62.333 62.100 -0.072 0.000 1.151 423 T CB 1.954 70.771 68.868 -0.085 0.000 0.987 423 T HN 0.552 nan 8.240 nan 0.000 0.535 424 V N 5.493 125.364 119.914 -0.072 0.000 2.530 424 V HA 0.160 4.276 4.120 -0.006 0.000 0.282 424 V C 1.156 177.190 176.094 -0.101 0.000 1.048 424 V CA -0.044 62.196 62.300 -0.100 0.000 0.997 424 V CB 0.931 32.697 31.823 -0.095 0.000 0.987 424 V HN 0.833 nan 8.190 nan 0.000 0.477 425 L N 3.486 124.637 121.223 -0.120 0.000 2.500 425 L HA 0.510 4.847 4.340 -0.006 0.000 0.219 425 L C 1.001 177.830 176.870 -0.069 0.000 1.057 425 L CA 0.660 55.441 54.840 -0.099 0.000 0.854 425 L CB 0.441 42.420 42.059 -0.135 0.000 1.078 425 L HN 0.794 nan 8.230 nan 0.000 0.480 426 G N -0.351 108.383 108.800 -0.110 0.000 2.742 426 G HA2 0.552 4.508 3.960 -0.006 0.000 0.296 426 G HA3 0.552 4.508 3.960 -0.006 0.000 0.296 426 G C -1.895 172.742 174.900 -0.439 0.000 1.436 426 G CA -0.273 44.701 45.100 -0.209 0.000 0.928 426 G HN -0.272 nan 8.290 nan 0.000 0.520 427 V N 2.469 121.963 119.914 -0.700 0.000 2.638 427 V HA 0.627 4.743 4.120 -0.006 0.000 0.306 427 V C -1.124 174.504 176.094 -0.777 0.000 1.052 427 V CA -0.935 61.000 62.300 -0.608 0.000 0.885 427 V CB 1.947 33.569 31.823 -0.336 0.000 0.999 427 V HN 0.820 nan 8.190 nan 0.000 0.424 428 H N 5.227 124.265 119.070 -0.052 0.000 2.840 428 H HA 0.677 5.230 4.556 -0.006 0.000 0.340 428 H C -1.206 174.073 175.328 -0.081 0.000 1.004 428 H CA -0.480 55.545 56.048 -0.039 0.000 1.288 428 H CB 2.249 32.000 29.762 -0.017 0.000 1.607 428 H HN 0.438 nan 8.280 nan 0.000 0.522 429 L N 3.399 124.609 121.223 -0.022 0.000 2.401 429 L HA 0.510 4.846 4.340 -0.006 0.000 0.266 429 L C -0.949 175.770 176.870 -0.252 0.000 0.991 429 L CA -1.048 53.682 54.840 -0.184 0.000 0.818 429 L CB 2.882 44.880 42.059 -0.102 0.000 1.321 429 L HN 0.291 nan 8.230 nan 0.000 0.413 430 L N 1.871 122.803 121.223 -0.485 0.000 2.470 430 L HA 0.999 5.335 4.340 -0.006 0.000 0.268 430 L C -0.476 176.101 176.870 -0.488 0.000 0.964 430 L CA 0.357 54.971 54.840 -0.376 0.000 0.839 430 L CB 2.011 43.907 42.059 -0.271 0.000 1.276 430 L HN 0.737 nan 8.230 nan 0.000 0.403 431 G N 2.370 111.064 108.800 -0.177 0.000 2.353 431 G HA2 0.125 4.081 3.960 -0.006 0.000 0.308 431 G HA3 0.125 4.081 3.960 -0.006 0.000 0.308 431 G C -1.871 173.118 174.900 0.148 0.000 1.418 431 G CA -0.891 44.254 45.100 0.074 0.000 0.966 431 G HN 0.634 nan 8.290 nan 0.000 0.638 432 D N 0.109 120.612 120.400 0.171 0.000 2.525 432 D HA 0.392 5.029 4.640 -0.006 0.000 0.235 432 D C 1.582 177.957 176.300 0.125 0.000 1.137 432 D CA 2.142 56.217 54.000 0.124 0.000 0.868 432 D CB 0.791 41.670 40.800 0.131 0.000 1.180 432 D HN 1.924 nan 8.370 nan 0.000 0.465 433 G N 1.756 110.607 108.800 0.084 0.000 2.189 433 G HA2 -0.373 3.583 3.960 -0.006 0.000 0.267 433 G HA3 -0.373 3.583 3.960 -0.006 0.000 0.267 433 G C 1.269 176.215 174.900 0.076 0.000 0.975 433 G CA 1.010 46.155 45.100 0.076 0.000 0.644 433 G HN 0.730 nan 8.290 nan 0.000 0.537 434 A N 0.925 123.786 122.820 0.068 0.000 1.917 434 A HA 0.074 4.390 4.320 -0.006 0.000 0.219 434 A C 0.644 178.214 177.584 -0.023 0.000 1.182 434 A CA 2.541 54.600 52.037 0.036 0.000 0.633 434 A CB -1.091 17.882 19.000 -0.045 0.000 0.819 434 A HN 0.483 nan 8.150 nan 0.000 0.448 435 P HA -0.105 nan 4.420 nan 0.000 0.218 435 P C 1.236 178.538 177.300 0.002 0.000 1.149 435 P CA 1.094 64.130 63.100 -0.106 0.000 0.817 435 P CB 0.050 31.607 31.700 -0.239 0.000 0.785 436 E N -0.631 119.590 120.200 0.035 0.000 2.112 436 E HA -0.028 4.319 4.350 -0.006 0.000 0.190 436 E C 2.121 178.747 176.600 0.043 0.000 0.979 436 E CA 0.798 57.227 56.400 0.049 0.000 0.814 436 E CB -0.659 29.074 29.700 0.054 0.000 0.762 436 E HN 0.324 nan 8.360 nan 0.000 0.460 437 I N 0.848 121.450 120.570 0.053 0.000 2.226 437 I HA -0.253 3.914 4.170 -0.006 0.000 0.245 437 I C 2.426 178.579 176.117 0.059 0.000 1.100 437 I CA 0.704 62.044 61.300 0.067 0.000 1.374 437 I CB -0.175 37.889 38.000 0.107 0.000 1.057 437 I HN 0.034 nan 8.210 nan 0.000 0.413 438 I N 0.741 121.335 120.570 0.041 0.000 2.614 438 I HA -0.261 3.905 4.170 -0.006 0.000 0.258 438 I C 2.391 178.523 176.117 0.026 0.000 1.189 438 I CA 1.337 62.653 61.300 0.028 0.000 1.462 438 I CB -0.412 37.588 38.000 0.000 0.000 1.092 438 I HN 0.196 nan 8.210 nan 0.000 0.442 439 Q N 1.213 121.028 119.800 0.025 0.000 2.014 439 Q HA -0.194 4.143 4.340 -0.006 0.000 0.207 439 Q C 2.187 178.197 176.000 0.018 0.000 0.993 439 Q CA 2.700 58.515 55.803 0.020 0.000 0.850 439 Q CB -0.657 28.094 28.738 0.022 0.000 0.916 439 Q HN 0.530 nan 8.270 nan 0.000 0.417 440 A N -0.750 122.082 122.820 0.020 0.000 2.172 440 A HA -0.024 4.293 4.320 -0.006 0.000 0.216 440 A C 2.152 179.750 177.584 0.023 0.000 1.154 440 A CA 1.134 53.177 52.037 0.010 0.000 0.701 440 A CB -0.407 18.592 19.000 -0.002 0.000 0.789 440 A HN 0.279 nan 8.150 nan 0.000 0.465 441 V N -0.249 119.700 119.914 0.058 0.000 2.515 441 V HA -0.162 3.954 4.120 -0.006 0.000 0.250 441 V C 2.755 178.888 176.094 0.064 0.000 1.058 441 V CA 1.751 64.118 62.300 0.112 0.000 1.064 441 V CB -1.199 30.698 31.823 0.122 0.000 0.675 441 V HN 0.595 nan 8.190 nan 0.000 0.461 442 G N 0.003 108.819 108.800 0.027 0.000 2.418 442 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.217 442 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.217 442 G C 1.634 176.537 174.900 0.006 0.000 1.158 442 G CA 1.249 46.354 45.100 0.009 0.000 0.771 442 G HN 0.405 nan 8.290 nan 0.000 0.545 443 V N 0.391 120.306 119.914 0.001 0.000 2.427 443 V HA -0.190 3.927 4.120 -0.006 0.000 0.248 443 V C 3.023 179.108 176.094 -0.016 0.000 1.051 443 V CA 1.555 63.848 62.300 -0.012 0.000 1.048 443 V CB -0.698 31.113 31.823 -0.020 0.000 0.666 443 V HN 0.489 nan 8.190 nan 0.000 0.456 444 C N -0.290 119.005 119.300 -0.009 0.000 2.413 444 C HA -0.171 4.286 4.460 -0.006 0.000 0.277 444 C C 2.609 177.613 174.990 0.023 0.000 1.228 444 C CA 0.995 60.005 59.018 -0.014 0.000 1.731 444 C CB -1.085 26.670 27.740 0.024 0.000 2.042 444 C HN 0.485 nan 8.230 nan 0.000 0.468 445 L N 0.372 121.621 121.223 0.043 0.000 2.141 445 L HA -0.039 4.298 4.340 -0.006 0.000 0.209 445 L C 2.570 179.444 176.870 0.007 0.000 1.094 445 L CA 1.608 56.464 54.840 0.027 0.000 0.763 445 L CB -0.690 41.377 42.059 0.013 0.000 0.908 445 L HN 0.274 nan 8.230 nan 0.000 0.437 446 R N -1.015 119.485 120.500 -0.001 0.000 2.280 446 R HA 0.038 4.375 4.340 -0.006 0.000 0.207 446 R C 1.359 177.653 176.300 -0.010 0.000 1.043 446 R CA 0.484 56.580 56.100 -0.007 0.000 1.006 446 R CB -0.076 30.217 30.300 -0.011 0.000 0.885 446 R HN 0.311 nan 8.270 nan 0.000 0.467 447 L N 0.727 121.942 121.223 -0.014 0.000 2.700 447 L HA 0.124 4.461 4.340 -0.006 0.000 0.234 447 L C -0.240 176.618 176.870 -0.020 0.000 1.156 447 L CA -0.136 54.691 54.840 -0.023 0.000 0.946 447 L CB 0.127 42.163 42.059 -0.039 0.000 1.216 447 L HN 0.157 nan 8.230 nan 0.000 0.493 448 N N 0.724 119.418 118.700 -0.009 0.000 2.725 448 N HA -0.180 4.557 4.740 -0.006 0.000 0.251 448 N C 0.320 175.824 175.510 -0.010 0.000 1.031 448 N CA 0.872 53.918 53.050 -0.006 0.000 0.720 448 N CB -0.939 37.544 38.487 -0.006 0.000 0.930 448 N HN 0.370 nan 8.380 nan 0.000 0.543 449 A N 0.337 123.159 122.820 0.002 0.000 2.531 449 A HA 0.201 4.518 4.320 -0.006 0.000 0.236 449 A C 0.819 178.421 177.584 0.030 0.000 1.062 449 A CA 0.425 52.465 52.037 0.006 0.000 0.760 449 A CB 0.584 19.603 19.000 0.031 0.000 0.995 449 A HN 0.284 nan 8.150 nan 0.000 0.501 450 K N 1.336 121.730 120.400 -0.012 0.000 2.123 450 K HA 0.341 4.658 4.320 -0.006 0.000 0.248 450 K C 0.949 177.513 176.600 -0.060 0.000 0.969 450 K CA -0.750 55.510 56.287 -0.045 0.000 0.882 450 K CB 1.390 33.841 32.500 -0.081 0.000 1.080 450 K HN 0.577 nan 8.250 nan 0.000 0.441 451 I N 1.773 122.252 120.570 -0.152 0.000 2.315 451 I HA -0.321 3.846 4.170 -0.006 0.000 0.251 451 I C 1.977 177.712 176.117 -0.638 0.000 1.125 451 I CA 1.950 63.064 61.300 -0.311 0.000 1.392 451 I CB -0.170 37.576 38.000 -0.423 0.000 1.065 451 I HN 0.738 nan 8.210 nan 0.000 0.424 452 S N -0.732 114.532 115.700 -0.727 0.000 2.453 452 S HA -0.135 4.332 4.470 -0.006 0.000 0.231 452 S C 1.689 175.953 174.600 -0.560 0.000 1.005 452 S CA 1.001 58.532 58.200 -1.113 0.000 0.949 452 S CB -0.659 62.255 63.200 -0.476 0.000 0.774 452 S HN 0.524 nan 8.310 nan 0.000 0.510 453 D N 0.942 121.154 120.400 -0.313 0.000 2.123 453 D HA 0.012 4.649 4.640 -0.006 0.000 0.200 453 D C 1.483 177.628 176.300 -0.257 0.000 0.976 453 D CA 0.916 54.776 54.000 -0.234 0.000 0.831 453 D CB -0.370 40.301 40.800 -0.214 0.000 0.974 453 D HN 0.435 nan 8.370 nan 0.000 0.469 454 F N 1.092 120.895 119.950 -0.245 0.000 2.075 454 F HA -0.239 4.284 4.527 -0.006 0.000 0.297 454 F C 2.475 178.232 175.800 -0.071 0.000 1.113 454 F CA 1.224 59.133 58.000 -0.152 0.000 1.218 454 F CB -0.696 38.206 39.000 -0.163 0.000 0.984 454 F HN 0.064 nan 8.300 nan 0.000 0.472 455 Y N -1.185 119.174 120.300 0.097 0.000 2.395 455 Y HA 0.036 4.582 4.550 -0.006 0.000 0.293 455 Y C 1.770 177.675 175.900 0.008 0.000 1.123 455 Y CA 0.467 58.589 58.100 0.036 0.000 1.227 455 Y CB -1.776 36.687 38.460 0.005 0.000 1.012 455 Y HN -0.062 nan 8.280 nan 0.000 0.552 456 N N 0.235 119.048 118.700 0.188 0.000 2.381 456 N HA -0.062 4.675 4.740 -0.006 0.000 0.182 456 N C 0.030 175.562 175.510 0.037 0.000 1.025 456 N CA 1.083 54.202 53.050 0.115 0.000 0.888 456 N CB -0.401 38.105 38.487 0.031 0.000 0.965 456 N HN 0.337 nan 8.380 nan 0.000 0.438 457 T N 1.327 115.880 114.554 -0.000 0.000 2.907 457 T HA 0.269 4.615 4.350 -0.006 0.000 0.298 457 T C 0.811 175.516 174.700 0.008 0.000 1.017 457 T CA -0.290 61.793 62.100 -0.028 0.000 1.118 457 T CB 1.020 69.834 68.868 -0.089 0.000 0.948 457 T HN -0.032 nan 8.240 nan 0.000 0.531 458 I N 2.382 122.951 120.570 -0.001 0.000 2.474 458 I HA 0.301 4.468 4.170 -0.006 0.000 0.287 458 I C 1.382 177.506 176.117 0.012 0.000 1.048 458 I CA -0.295 61.010 61.300 0.007 0.000 1.383 458 I CB 0.647 38.647 38.000 0.000 0.000 1.412 458 I HN 0.649 nan 8.210 nan 0.000 0.531 459 G N 5.240 114.052 108.800 0.019 0.000 2.527 459 G HA2 0.387 4.344 3.960 -0.006 0.000 0.248 459 G HA3 0.387 4.344 3.960 -0.006 0.000 0.248 459 G C -0.374 174.552 174.900 0.043 0.000 1.231 459 G CA -0.420 44.700 45.100 0.034 0.000 0.838 459 G HN 0.387 nan 8.290 nan 0.000 0.570 460 V N 1.980 121.925 119.914 0.051 0.000 2.432 460 V HA 0.273 4.389 4.120 -0.006 0.000 0.275 460 V C -0.130 176.025 176.094 0.101 0.000 1.043 460 V CA -0.408 61.926 62.300 0.057 0.000 0.925 460 V CB 0.848 32.688 31.823 0.028 0.000 0.985 460 V HN 0.847 nan 8.190 nan 0.000 0.466 461 H N 5.844 124.905 119.070 -0.014 0.000 2.529 461 H HA 0.716 5.269 4.556 -0.006 0.000 0.348 461 H C -2.653 172.665 175.328 -0.016 0.000 1.079 461 H CA -1.823 54.214 56.048 -0.017 0.000 1.198 461 H CB 2.031 31.782 29.762 -0.018 0.000 1.521 461 H HN 0.517 nan 8.280 nan 0.000 0.514 462 P HA 0.319 nan 4.420 nan 0.000 0.304 462 P C -1.202 176.000 177.300 -0.163 0.000 1.366 462 P CA -0.669 62.139 63.100 -0.486 0.000 0.859 462 P CB 1.568 32.912 31.700 -0.594 0.000 0.961 463 T N -2.021 112.498 114.554 -0.058 0.000 2.907 463 T HA 0.376 4.723 4.350 -0.006 0.000 0.290 463 T C 0.919 175.570 174.700 -0.082 0.000 1.066 463 T CA -0.548 61.517 62.100 -0.059 0.000 1.012 463 T CB 1.309 70.160 68.868 -0.028 0.000 1.184 463 T HN -0.025 nan 8.240 nan 0.000 0.522 464 S N 0.231 115.829 115.700 -0.171 0.000 2.387 464 S HA 0.041 4.507 4.470 -0.006 0.000 0.226 464 S C 2.424 176.891 174.600 -0.221 0.000 1.026 464 S CA 0.971 58.928 58.200 -0.405 0.000 0.972 464 S CB -0.852 61.901 63.200 -0.745 0.000 0.814 464 S HN 0.898 nan 8.310 nan 0.000 0.477 465 A N 2.113 124.898 122.820 -0.058 0.000 2.019 465 A HA -0.172 4.145 4.320 -0.006 0.000 0.219 465 A C 1.943 179.574 177.584 0.079 0.000 1.164 465 A CA 1.580 53.650 52.037 0.055 0.000 0.644 465 A CB -0.623 18.417 19.000 0.068 0.000 0.805 465 A HN 0.765 nan 8.150 nan 0.000 0.449 466 E N -0.284 119.946 120.200 0.051 0.000 2.401 466 E HA -0.203 4.144 4.350 -0.006 0.000 0.199 466 E C 1.126 177.776 176.600 0.084 0.000 1.023 466 E CA 0.945 57.387 56.400 0.071 0.000 0.859 466 E CB -0.222 29.520 29.700 0.069 0.000 0.780 466 E HN 0.509 nan 8.360 nan 0.000 0.523 467 E N 1.344 121.601 120.200 0.096 0.000 2.118 467 E HA -0.159 4.188 4.350 -0.006 0.000 0.195 467 E C 2.170 178.859 176.600 0.149 0.000 0.992 467 E CA 0.915 57.399 56.400 0.139 0.000 0.804 467 E CB -0.263 29.598 29.700 0.267 0.000 0.741 467 E HN 0.472 nan 8.360 nan 0.000 0.458 468 L N -0.414 120.907 121.223 0.164 0.000 2.450 468 L HA -0.144 4.192 4.340 -0.006 0.000 0.224 468 L C 1.684 178.678 176.870 0.207 0.000 1.149 468 L CA 0.445 55.373 54.840 0.147 0.000 0.816 468 L CB -0.101 42.073 42.059 0.191 0.000 0.932 468 L HN 0.106 nan 8.230 nan 0.000 0.449 469 C N -2.011 117.397 119.300 0.181 0.000 3.125 469 C HA 0.211 4.668 4.460 -0.006 0.000 0.284 469 C C 1.920 176.990 174.990 0.134 0.000 1.386 469 C CA -0.254 58.870 59.018 0.177 0.000 1.763 469 C CB -0.291 27.525 27.740 0.128 0.000 2.377 469 C HN 0.303 nan 8.230 nan 0.000 0.620 470 S N 0.429 116.191 115.700 0.104 0.000 2.629 470 S HA 0.334 4.801 4.470 -0.006 0.000 0.236 470 S C 0.317 174.952 174.600 0.058 0.000 1.010 470 S CA 0.024 58.258 58.200 0.058 0.000 0.981 470 S CB 0.019 63.230 63.200 0.018 0.000 0.919 470 S HN 0.531 nan 8.310 nan 0.000 0.514 471 M N 1.334 120.994 119.600 0.100 0.000 2.129 471 M HA 0.443 4.920 4.480 -0.006 0.000 0.348 471 M C 0.985 177.373 176.300 0.146 0.000 1.116 471 M CA -0.231 55.141 55.300 0.119 0.000 1.022 471 M CB 1.733 34.405 32.600 0.120 0.000 1.599 471 M HN 0.029 nan 8.290 nan 0.000 0.449 472 R N 0.866 121.441 120.500 0.125 0.000 2.444 472 R HA 0.216 4.552 4.340 -0.006 0.000 0.201 472 R C -0.311 176.160 176.300 0.285 0.000 0.861 472 R CA 0.653 56.724 56.100 -0.049 0.000 1.034 472 R CB 0.990 31.113 30.300 -0.295 0.000 1.347 472 R HN 0.608 nan 8.270 nan 0.000 0.659 473 T N 3.577 118.277 114.554 0.242 0.000 2.771 473 T HA 0.412 4.759 4.350 -0.006 0.000 0.281 473 T C -2.667 171.943 174.700 -0.149 0.000 0.982 473 T CA -1.398 60.765 62.100 0.105 0.000 0.978 473 T CB 2.039 70.921 68.868 0.024 0.000 0.930 473 T HN 0.013 nan 8.240 nan 0.000 0.447 474 P HA 0.149 nan 4.420 nan 0.000 0.266 474 P C 0.488 177.431 177.300 -0.594 0.000 1.195 474 P CA 0.071 62.507 63.100 -1.107 0.000 0.768 474 P CB 0.520 31.383 31.700 -1.395 0.000 0.838 475 S N 1.324 116.699 115.700 -0.541 0.000 2.436 475 S HA 0.031 4.498 4.470 -0.006 0.000 0.228 475 S C 0.221 174.725 174.600 -0.160 0.000 1.014 475 S CA 0.890 58.940 58.200 -0.250 0.000 0.950 475 S CB -0.614 62.509 63.200 -0.129 0.000 0.784 475 S HN 0.693 nan 8.310 nan 0.000 0.504 476 Y N -2.904 117.119 120.300 -0.462 0.000 2.932 476 Y HA 0.582 5.128 4.550 -0.006 0.000 0.384 476 Y C -1.843 173.712 175.900 -0.574 0.000 1.193 476 Y CA -2.120 55.747 58.100 -0.387 0.000 1.161 476 Y CB 0.373 38.716 38.460 -0.194 0.000 1.500 476 Y HN -0.086 nan 8.280 nan 0.000 0.463 477 Y N -0.435 119.913 120.300 0.079 0.000 2.638 477 Y HA 0.695 5.241 4.550 -0.006 0.000 0.339 477 Y C -1.423 174.487 175.900 0.017 0.000 1.084 477 Y CA -1.500 56.613 58.100 0.022 0.000 1.068 477 Y CB 2.172 40.594 38.460 -0.063 0.000 1.294 477 Y HN 0.599 nan 8.280 nan 0.000 0.480 478 Y N 0.544 121.000 120.300 0.260 0.000 2.331 478 Y HA 0.615 5.162 4.550 -0.006 0.000 0.334 478 Y C -0.785 175.210 175.900 0.160 0.000 0.960 478 Y CA -1.066 57.146 58.100 0.186 0.000 1.130 478 Y CB 1.761 40.317 38.460 0.159 0.000 1.164 478 Y HN 0.182 nan 8.280 nan 0.000 0.458 479 V N 3.860 123.904 119.914 0.216 0.000 2.448 479 V HA 0.255 4.372 4.120 -0.006 0.000 0.295 479 V C -0.131 176.044 176.094 0.135 0.000 1.025 479 V CA -1.619 60.770 62.300 0.150 0.000 0.859 479 V CB 1.497 33.361 31.823 0.069 0.000 0.988 479 V HN 0.613 nan 8.190 nan 0.000 0.431 480 K N 4.112 124.589 120.400 0.128 0.000 4.526 480 K HA -0.221 4.095 4.320 -0.006 0.000 0.273 480 K C 1.158 177.830 176.600 0.121 0.000 0.738 480 K CA 1.236 57.589 56.287 0.110 0.000 0.703 480 K CB -1.308 31.235 32.500 0.073 0.000 1.970 480 K HN 1.558 nan 8.250 nan 0.000 0.403 481 G N 0.508 109.412 108.800 0.172 0.000 2.225 481 G HA2 -0.366 3.591 3.960 -0.006 0.000 0.254 481 G HA3 -0.366 3.591 3.960 -0.006 0.000 0.254 481 G C -0.251 174.809 174.900 0.267 0.000 0.988 481 G CA 0.560 45.777 45.100 0.194 0.000 0.625 481 G HN 0.732 nan 8.290 nan 0.000 0.527 482 E N -0.197 120.127 120.200 0.206 0.000 2.256 482 E HA 0.748 5.095 4.350 -0.006 0.000 0.267 482 E C -0.254 176.312 176.600 -0.058 0.000 0.892 482 E CA -1.209 55.252 56.400 0.101 0.000 0.775 482 E CB 1.874 31.600 29.700 0.044 0.000 1.207 482 E HN 0.206 nan 8.360 nan 0.000 0.420 483 K N 3.218 123.461 120.400 -0.261 0.000 2.237 483 K HA 0.380 4.697 4.320 -0.006 0.000 0.270 483 K C -0.354 176.116 176.600 -0.217 0.000 1.015 483 K CA -0.135 55.859 56.287 -0.489 0.000 0.949 483 K CB 0.558 32.683 32.500 -0.626 0.000 0.976 483 K HN 0.769 nan 8.250 nan 0.000 0.472 484 M N 0.429 119.954 119.600 -0.126 0.000 3.069 484 M HA 0.211 4.687 4.480 -0.006 0.000 0.274 484 M C -1.823 174.542 176.300 0.109 0.000 1.146 484 M CA -0.807 54.476 55.300 -0.028 0.000 0.807 484 M CB 1.504 34.095 32.600 -0.015 0.000 1.621 484 M HN 0.482 nan 8.290 nan 0.000 0.521 485 E N 0.120 120.382 120.200 0.104 0.000 2.373 485 E HA 0.694 5.041 4.350 -0.006 0.000 0.233 485 E C -0.558 176.107 176.600 0.110 0.000 1.035 485 E CA -0.492 56.028 56.400 0.200 0.000 0.930 485 E CB 0.554 30.338 29.700 0.139 0.000 1.278 485 E HN 0.813 nan 8.360 nan 0.000 0.452 486 K N 0.000 120.403 120.400 0.004 0.000 2.780 486 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 486 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 486 K CB 0.000 32.451 32.500 -0.081 0.000 1.064 486 K HN 0.000 nan 8.250 nan 0.000 0.543