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 3fxg_1_C DATA FIRST_RESID 3 DATA SEQUENCE SVKDFPKIKA IRSFIIGGVG SGGDYHNVKG GHWLIDSDIS TPASKWEQYK DATA SEQUENCE KSRTSWGINV LGSFLVEIEA TDGTVGFATG FGGPPACWLV HQHFERFLIG DATA SEQUENCE ADPRNTNLLF EQXYRASXFY GRKGLPIAVI SVIDLALWDL LGKVRNEPVY DATA SEQUENCE RLIGGATKER LDFYCTGPEP TAAKAXGFWG GKVPLPFCPD DGHEGLRKNV DATA SEQUENCE EFLRKHREAV GPDFPIXVDC YXSLNVSYTI ELVKACLDLN INWWEECLSP DATA SEQUENCE DDTDGFALIK RAHPTVKFTT GEHEYSRYGF RKLVEGRNLD IIQPDVXWLG DATA SEQUENCE GLTELLKVAA LAAAYDVPVV PHASGPYSYH FQISQPNTPF QEYLANSPDG DATA SEQUENCE KSVLPVFGDL FIDEPIPTKG YLTTADLDKP GFGLTINPAA RAKLIPSDYL DATA SEQUENCE FKVPE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.610 174.600 0.016 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.207 63.200 0.012 0.000 0.593 4 V N 1.805 121.731 119.914 0.019 0.000 3.566 4 V HA 0.438 4.557 4.120 -0.002 0.000 0.301 4 V C 0.426 176.544 176.094 0.039 0.000 1.105 4 V CA -0.298 62.018 62.300 0.026 0.000 1.142 4 V CB -0.153 31.684 31.823 0.024 0.000 1.107 4 V HN 0.769 nan 8.190 nan 0.000 0.481 5 K N 0.875 121.310 120.400 0.058 0.000 2.489 5 K HA -0.011 4.308 4.320 -0.002 0.000 0.278 5 K C -0.295 176.366 176.600 0.102 0.000 1.000 5 K CA 0.154 56.491 56.287 0.082 0.000 1.012 5 K CB 0.117 32.698 32.500 0.136 0.000 0.903 5 K HN 0.957 nan 8.250 nan 0.000 0.485 6 D N 4.828 125.271 120.400 0.071 0.000 2.479 6 D HA 0.090 4.729 4.640 -0.002 0.000 0.218 6 D C -1.048 175.302 176.300 0.083 0.000 1.131 6 D CA -0.385 53.657 54.000 0.071 0.000 0.916 6 D CB -0.269 40.549 40.800 0.030 0.000 1.022 6 D HN 0.265 nan 8.370 nan 0.000 0.515 7 F N 4.620 124.560 119.950 -0.017 0.000 2.484 7 F HA 0.268 4.794 4.527 -0.002 0.000 0.360 7 F C -1.422 174.367 175.800 -0.018 0.000 1.101 7 F CA -1.551 56.436 58.000 -0.022 0.000 1.251 7 F CB 0.696 39.677 39.000 -0.032 0.000 1.132 7 F HN 0.269 nan 8.300 nan 0.000 0.570 8 P HA 0.052 nan 4.420 nan 0.000 0.271 8 P C -0.968 176.381 177.300 0.081 0.000 1.216 8 P CA -0.290 62.780 63.100 -0.049 0.000 0.771 8 P CB 0.815 32.425 31.700 -0.151 0.000 0.864 9 K N 2.335 122.775 120.400 0.067 0.000 2.098 9 K HA 0.407 4.726 4.320 -0.002 0.000 0.244 9 K C 0.628 177.264 176.600 0.061 0.000 1.014 9 K CA -1.011 55.323 56.287 0.078 0.000 0.917 9 K CB 0.708 33.241 32.500 0.056 0.000 1.072 9 K HN 0.475 nan 8.250 nan 0.000 0.477 10 I N 2.097 122.704 120.570 0.062 0.000 2.533 10 I HA -0.035 4.134 4.170 -0.002 0.000 0.284 10 I C 1.699 177.846 176.117 0.050 0.000 1.109 10 I CA 0.345 61.680 61.300 0.059 0.000 1.412 10 I CB 0.600 38.637 38.000 0.063 0.000 1.396 10 I HN 0.580 nan 8.210 nan 0.000 0.543 11 K N 5.589 126.018 120.400 0.049 0.000 2.214 11 K HA 0.352 4.671 4.320 -0.002 0.000 0.201 11 K C 0.350 176.978 176.600 0.047 0.000 1.049 11 K CA 0.486 56.798 56.287 0.042 0.000 0.978 11 K CB 0.514 33.037 32.500 0.038 0.000 0.842 11 K HN 0.758 nan 8.250 nan 0.000 0.474 12 A N 0.636 123.494 122.820 0.063 0.000 2.599 12 A HA 0.580 4.899 4.320 -0.002 0.000 0.290 12 A C -1.872 175.772 177.584 0.100 0.000 1.101 12 A CA -0.770 51.310 52.037 0.073 0.000 0.674 12 A CB 1.095 20.136 19.000 0.068 0.000 1.277 12 A HN 0.236 nan 8.150 nan 0.000 0.419 13 I N 0.027 120.668 120.570 0.118 0.000 2.619 13 I HA 0.688 4.857 4.170 -0.002 0.000 0.292 13 I C -0.882 175.361 176.117 0.211 0.000 1.100 13 I CA -0.611 60.777 61.300 0.147 0.000 1.043 13 I CB 1.651 39.716 38.000 0.109 0.000 1.239 13 I HN 0.797 nan 8.210 nan 0.000 0.420 14 R N 4.340 124.964 120.500 0.207 0.000 2.807 14 R HA 0.697 5.036 4.340 -0.002 0.000 0.276 14 R C -1.226 175.136 176.300 0.104 0.000 0.979 14 R CA -0.855 55.332 56.100 0.145 0.000 0.928 14 R CB 2.424 32.775 30.300 0.086 0.000 1.191 14 R HN 0.540 nan 8.270 nan 0.000 0.471 15 S N 1.331 117.015 115.700 -0.027 0.000 2.542 15 S HA 0.692 5.161 4.470 -0.002 0.000 0.293 15 S C -1.380 173.019 174.600 -0.334 0.000 1.089 15 S CA -0.613 57.626 58.200 0.065 0.000 0.961 15 S CB 1.052 64.453 63.200 0.336 0.000 1.062 15 S HN 0.346 nan 8.310 nan 0.000 0.483 16 F N 1.079 121.188 119.950 0.265 0.000 2.588 16 F HA 0.606 5.132 4.527 -0.002 0.000 0.310 16 F C -0.663 175.274 175.800 0.228 0.000 1.082 16 F CA -0.910 57.211 58.000 0.202 0.000 0.929 16 F CB 1.016 40.087 39.000 0.118 0.000 1.254 16 F HN 0.278 nan 8.300 nan 0.000 0.455 17 I N 3.012 123.810 120.570 0.380 0.000 2.392 17 I HA 0.331 4.500 4.170 -0.002 0.000 0.295 17 I C -0.220 176.035 176.117 0.230 0.000 0.985 17 I CA -0.407 61.072 61.300 0.298 0.000 1.221 17 I CB 1.206 39.361 38.000 0.258 0.000 1.366 17 I HN 0.353 nan 8.210 nan 0.000 0.467 18 I N 5.545 126.221 120.570 0.177 0.000 2.301 18 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 18 I C 1.037 177.199 176.117 0.075 0.000 1.046 18 I CA -0.301 61.055 61.300 0.093 0.000 1.282 18 I CB 0.412 38.441 38.000 0.050 0.000 1.409 18 I HN 0.692 nan 8.210 nan 0.000 0.484 19 G N 4.019 112.850 108.800 0.053 0.000 2.594 19 G HA2 0.458 4.416 3.960 -0.002 0.000 0.243 19 G HA3 0.458 4.416 3.960 -0.002 0.000 0.243 19 G C 0.494 175.409 174.900 0.025 0.000 1.229 19 G CA 0.461 45.583 45.100 0.036 0.000 0.843 19 G HN 1.026 nan 8.290 nan 0.000 0.578 20 G N -1.393 107.420 108.800 0.022 0.000 2.598 20 G HA2 0.208 4.167 3.960 -0.002 0.000 0.244 20 G HA3 0.208 4.167 3.960 -0.002 0.000 0.244 20 G C 0.153 175.070 174.900 0.029 0.000 1.302 20 G CA 0.880 45.992 45.100 0.020 0.000 0.903 20 G HN 2.203 nan 8.290 nan 0.000 0.575 21 V N -3.855 116.076 119.914 0.028 0.000 3.158 21 V HA 0.948 5.067 4.120 -0.002 0.000 0.311 21 V C 1.676 177.793 176.094 0.038 0.000 1.181 21 V CA 0.558 62.879 62.300 0.034 0.000 1.054 21 V CB 0.904 32.744 31.823 0.029 0.000 1.085 21 V HN 3.079 nan 8.190 nan 0.000 0.446 22 G N 0.670 109.495 108.800 0.042 0.000 2.166 22 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.260 22 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.260 22 G C 0.208 175.143 174.900 0.059 0.000 0.986 22 G CA 0.504 45.636 45.100 0.053 0.000 0.683 22 G HN 1.435 nan 8.290 nan 0.000 0.527 23 S N -0.326 115.404 115.700 0.049 0.000 2.672 23 S HA 0.855 5.324 4.470 -0.002 0.000 0.291 23 S C 0.436 175.055 174.600 0.033 0.000 1.145 23 S CA 0.459 58.678 58.200 0.031 0.000 1.013 23 S CB 2.031 65.220 63.200 -0.017 0.000 1.017 23 S HN 2.169 nan 8.310 nan 0.000 0.487 24 G N 1.694 110.530 108.800 0.059 0.000 2.384 24 G HA2 0.191 4.150 3.960 -0.002 0.000 0.668 24 G HA3 0.191 4.150 3.960 -0.002 0.000 0.668 24 G C 0.481 175.490 174.900 0.183 0.000 1.280 24 G CA -0.290 44.830 45.100 0.035 0.000 0.992 24 G HN 1.049 nan 8.290 nan 0.000 0.512 25 G N -0.904 107.949 108.800 0.088 0.000 2.744 25 G HA2 0.236 4.195 3.960 -0.002 0.000 0.211 25 G HA3 0.236 4.195 3.960 -0.002 0.000 0.211 25 G C 0.529 175.408 174.900 -0.036 0.000 1.143 25 G CA 1.252 46.418 45.100 0.110 0.000 0.788 25 G HN 0.750 nan 8.290 nan 0.000 0.534 26 D N 0.137 120.608 120.400 0.118 0.000 2.470 26 D HA 0.137 4.776 4.640 -0.002 0.000 0.226 26 D C 0.930 177.248 176.300 0.031 0.000 1.196 26 D CA -0.798 53.308 54.000 0.176 0.000 0.979 26 D CB 0.030 41.013 40.800 0.305 0.000 1.059 26 D HN 0.288 nan 8.370 nan 0.000 0.515 27 Y N 1.490 121.796 120.300 0.009 0.000 2.181 27 Y HA -0.235 4.314 4.550 -0.002 0.000 0.284 27 Y C 1.763 177.396 175.900 -0.444 0.000 1.179 27 Y CA 1.506 59.434 58.100 -0.287 0.000 1.179 27 Y CB -0.582 37.572 38.460 -0.510 0.000 0.973 27 Y HN 0.611 nan 8.280 nan 0.000 0.519 28 H N -2.113 117.050 119.070 0.156 0.000 2.539 28 H HA 0.097 4.652 4.556 -0.002 0.000 0.269 28 H C 0.422 175.718 175.328 -0.053 0.000 0.980 28 H CA 0.101 56.133 56.048 -0.027 0.000 1.152 28 H CB -0.059 29.695 29.762 -0.013 0.000 1.407 28 H HN 0.073 nan 8.280 nan 0.000 0.564 29 N N 1.944 120.689 118.700 0.074 0.000 3.188 29 N HA 0.087 4.826 4.740 -0.002 0.000 0.279 29 N C -0.660 174.854 175.510 0.007 0.000 1.213 29 N CA -0.347 52.734 53.050 0.051 0.000 1.138 29 N CB -0.047 38.495 38.487 0.091 0.000 1.417 29 N HN 0.174 nan 8.380 nan 0.000 0.526 30 V N -0.983 118.908 119.914 -0.039 0.000 3.158 30 V HA 0.585 4.704 4.120 -0.002 0.000 0.315 30 V C 0.334 176.429 176.094 0.003 0.000 1.148 30 V CA -1.360 60.919 62.300 -0.035 0.000 1.042 30 V CB 1.223 32.956 31.823 -0.149 0.000 1.101 30 V HN 0.279 nan 8.190 nan 0.000 0.448 31 K N 1.063 121.492 120.400 0.048 0.000 2.355 31 K HA 0.380 4.699 4.320 -0.002 0.000 0.270 31 K C 0.562 177.199 176.600 0.062 0.000 1.003 31 K CA 0.384 56.703 56.287 0.053 0.000 0.957 31 K CB 0.513 33.052 32.500 0.065 0.000 0.939 31 K HN 1.261 nan 8.250 nan 0.000 0.482 32 G N 0.853 109.678 108.800 0.043 0.000 2.484 32 G HA2 0.320 4.279 3.960 -0.002 0.000 0.235 32 G HA3 0.320 4.279 3.960 -0.002 0.000 0.235 32 G C 0.825 175.764 174.900 0.065 0.000 1.282 32 G CA 0.147 45.274 45.100 0.044 0.000 0.857 32 G HN 0.985 nan 8.290 nan 0.000 0.571 33 G N -0.059 108.785 108.800 0.073 0.000 2.254 33 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.225 33 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.225 33 G C 0.583 175.555 174.900 0.120 0.000 1.003 33 G CA 0.498 45.648 45.100 0.083 0.000 0.622 33 G HN 1.063 nan 8.290 nan 0.000 0.507 34 H N 1.835 120.914 119.070 0.015 0.000 2.928 34 H HA 0.141 4.696 4.556 -0.002 0.000 0.338 34 H C 2.001 177.316 175.328 -0.022 0.000 1.047 34 H CA 0.444 56.486 56.048 -0.010 0.000 1.435 34 H CB 0.036 29.739 29.762 -0.100 0.000 1.428 34 H HN 0.515 nan 8.280 nan 0.000 0.590 35 W N 5.420 126.878 121.300 0.264 0.000 2.350 35 W HA -0.157 4.502 4.660 -0.002 0.000 0.289 35 W C 0.975 177.605 176.519 0.184 0.000 1.215 35 W CA 0.203 57.656 57.345 0.180 0.000 1.236 35 W CB -1.029 28.496 29.460 0.109 0.000 1.130 35 W HN 0.509 nan 8.180 nan 0.000 0.541 36 L N 1.531 122.287 121.223 -0.778 0.000 2.189 36 L HA -0.219 4.120 4.340 -0.002 0.000 0.214 36 L C 2.442 179.090 176.870 -0.370 0.000 1.097 36 L CA 2.113 56.382 54.840 -0.952 0.000 0.764 36 L CB -0.412 40.990 42.059 -1.095 0.000 0.900 36 L HN 0.165 nan 8.230 nan 0.000 0.436 37 I N -6.824 113.626 120.570 -0.200 0.000 4.526 37 I HA 0.205 4.374 4.170 -0.002 0.000 0.330 37 I C 0.369 176.467 176.117 -0.032 0.000 1.323 37 I CA 0.050 61.274 61.300 -0.126 0.000 1.218 37 I CB 0.412 38.332 38.000 -0.134 0.000 1.233 37 I HN -0.137 nan 8.210 nan 0.000 0.430 38 D N 1.880 122.300 120.400 0.033 0.000 2.513 38 D HA 0.215 4.854 4.640 -0.002 0.000 0.222 38 D C 0.648 177.010 176.300 0.102 0.000 1.210 38 D CA 0.355 54.395 54.000 0.067 0.000 0.825 38 D CB 1.018 41.861 40.800 0.071 0.000 1.037 38 D HN 0.455 nan 8.370 nan 0.000 0.506 39 S N -0.523 115.257 115.700 0.134 0.000 2.745 39 S HA 0.364 4.833 4.470 -0.002 0.000 0.292 39 S C -0.047 174.594 174.600 0.069 0.000 1.133 39 S CA -0.840 57.444 58.200 0.141 0.000 0.998 39 S CB 1.830 65.177 63.200 0.246 0.000 1.087 39 S HN -0.207 nan 8.310 nan 0.000 0.551 40 D N 1.071 121.469 120.400 -0.004 0.000 2.342 40 D HA 0.377 5.016 4.640 -0.002 0.000 0.260 40 D C -0.574 175.614 176.300 -0.186 0.000 1.278 40 D CA 0.507 54.423 54.000 -0.140 0.000 0.910 40 D CB -0.056 40.546 40.800 -0.329 0.000 1.079 40 D HN 0.441 nan 8.370 nan 0.000 0.496 41 I N 1.130 121.643 120.570 -0.094 0.000 2.512 41 I HA 0.048 4.217 4.170 -0.002 0.000 0.287 41 I C 0.224 176.337 176.117 -0.007 0.000 1.069 41 I CA -0.748 60.523 61.300 -0.048 0.000 1.056 41 I CB 2.133 40.153 38.000 0.033 0.000 1.229 41 I HN 0.083 nan 8.210 nan 0.000 0.429 42 S N 4.454 120.145 115.700 -0.016 0.000 2.510 42 S HA 0.469 4.938 4.470 -0.002 0.000 0.279 42 S C -0.021 174.662 174.600 0.138 0.000 1.284 42 S CA -0.082 58.138 58.200 0.033 0.000 1.059 42 S CB 0.148 63.363 63.200 0.025 0.000 0.901 42 S HN 0.769 nan 8.310 nan 0.000 0.491 43 T N 2.751 117.371 114.554 0.110 0.000 2.838 43 T HA 0.571 4.920 4.350 -0.002 0.000 0.292 43 T C -2.540 172.097 174.700 -0.104 0.000 1.113 43 T CA -1.624 60.577 62.100 0.168 0.000 1.008 43 T CB 1.079 70.111 68.868 0.272 0.000 1.259 43 T HN 0.220 nan 8.240 nan 0.000 0.520 44 P HA 0.148 nan 4.420 nan 0.000 0.222 44 P C 0.936 177.984 177.300 -0.421 0.000 1.147 44 P CA 0.909 63.811 63.100 -0.329 0.000 0.790 44 P CB -0.104 31.381 31.700 -0.357 0.000 0.780 45 A N -1.482 121.025 122.820 -0.522 0.000 2.387 45 A HA 0.151 4.469 4.320 -0.002 0.000 0.234 45 A C 1.869 179.338 177.584 -0.191 0.000 1.253 45 A CA 0.214 52.036 52.037 -0.358 0.000 0.894 45 A CB -0.699 17.939 19.000 -0.604 0.000 0.963 45 A HN -0.010 nan 8.150 nan 0.000 0.508 46 S N 0.629 116.198 115.700 -0.218 0.000 2.507 46 S HA -0.108 4.361 4.470 -0.002 0.000 0.235 46 S C 1.655 176.121 174.600 -0.223 0.000 0.988 46 S CA 1.143 59.283 58.200 -0.098 0.000 0.944 46 S CB -0.162 63.001 63.200 -0.061 0.000 0.762 46 S HN 0.682 nan 8.310 nan 0.000 0.526 47 K N 0.234 120.298 120.400 -0.560 0.000 2.211 47 K HA -0.079 4.239 4.320 -0.002 0.000 0.204 47 K C -0.028 176.168 176.600 -0.673 0.000 1.047 47 K CA 0.617 56.436 56.287 -0.781 0.000 0.935 47 K CB 0.034 31.719 32.500 -1.359 0.000 0.728 47 K HN 0.389 nan 8.250 nan 0.000 0.452 48 W N 1.873 123.212 121.300 0.065 0.000 2.376 48 W HA 0.205 4.863 4.660 -0.002 0.000 0.312 48 W C 0.688 177.244 176.519 0.062 0.000 1.060 48 W CA -1.170 56.227 57.345 0.087 0.000 1.221 48 W CB 0.621 30.196 29.460 0.191 0.000 1.281 48 W HN 0.079 nan 8.180 nan 0.000 0.456 49 E N 1.283 121.595 120.200 0.186 0.000 2.114 49 E HA -0.312 4.036 4.350 -0.002 0.000 0.199 49 E C 2.083 178.709 176.600 0.043 0.000 1.008 49 E CA 1.748 58.205 56.400 0.095 0.000 0.810 49 E CB 0.084 29.820 29.700 0.061 0.000 0.739 49 E HN 0.426 nan 8.360 nan 0.000 0.456 50 Q N 0.123 119.881 119.800 -0.071 0.000 2.436 50 Q HA -0.151 4.188 4.340 -0.002 0.000 0.209 50 Q C 0.503 176.291 176.000 -0.354 0.000 0.965 50 Q CA 1.226 56.857 55.803 -0.287 0.000 0.910 50 Q CB -0.011 28.416 28.738 -0.519 0.000 0.980 50 Q HN 0.477 nan 8.270 nan 0.000 0.491 51 Y N -0.174 120.281 120.300 0.258 0.000 2.660 51 Y HA 0.381 4.929 4.550 -0.002 0.000 0.254 51 Y C 1.671 177.772 175.900 0.335 0.000 1.176 51 Y CA -0.783 57.526 58.100 0.350 0.000 1.195 51 Y CB 0.660 39.383 38.460 0.439 0.000 1.190 51 Y HN -0.014 nan 8.280 nan 0.000 0.535 52 K N 0.624 121.203 120.400 0.298 0.000 2.128 52 K HA -0.016 4.303 4.320 -0.002 0.000 0.202 52 K C 1.605 178.320 176.600 0.192 0.000 1.050 52 K CA 0.820 57.238 56.287 0.218 0.000 0.966 52 K CB 0.284 32.872 32.500 0.146 0.000 0.759 52 K HN 0.188 nan 8.250 nan 0.000 0.454 53 K N 0.310 120.807 120.400 0.161 0.000 2.155 53 K HA -0.036 4.283 4.320 -0.002 0.000 0.203 53 K C 0.746 177.416 176.600 0.116 0.000 1.052 53 K CA 0.863 57.224 56.287 0.123 0.000 0.948 53 K CB 0.257 32.814 32.500 0.094 0.000 0.728 53 K HN 0.104 nan 8.250 nan 0.000 0.448 54 S N -0.848 114.933 115.700 0.135 0.000 2.549 54 S HA 0.400 4.869 4.470 -0.002 0.000 0.280 54 S C 0.067 174.688 174.600 0.035 0.000 1.109 54 S CA -1.004 57.239 58.200 0.070 0.000 0.905 54 S CB 2.585 65.804 63.200 0.032 0.000 1.081 54 S HN -0.004 nan 8.310 nan 0.000 0.477 55 R N 0.670 121.104 120.500 -0.109 0.000 2.193 55 R HA 0.031 4.370 4.340 -0.002 0.000 0.213 55 R C 2.200 177.989 176.300 -0.852 0.000 1.055 55 R CA 1.784 57.615 56.100 -0.448 0.000 0.995 55 R CB -0.536 29.550 30.300 -0.357 0.000 0.893 55 R HN 0.935 nan 8.270 nan 0.000 0.459 56 T N -2.330 111.978 114.554 -0.410 0.000 2.985 56 T HA -0.101 4.248 4.350 -0.002 0.000 0.266 56 T C 1.938 176.507 174.700 -0.218 0.000 1.076 56 T CA 0.994 62.901 62.100 -0.321 0.000 1.135 56 T CB -0.241 68.538 68.868 -0.149 0.000 0.890 56 T HN 0.240 nan 8.240 nan 0.000 0.480 57 S N 2.073 117.723 115.700 -0.083 0.000 2.374 57 S HA -0.158 4.311 4.470 -0.002 0.000 0.227 57 S C 1.978 176.752 174.600 0.290 0.000 1.037 57 S CA 1.269 59.572 58.200 0.171 0.000 1.024 57 S CB -1.287 62.107 63.200 0.325 0.000 0.861 57 S HN 0.916 nan 8.310 nan 0.000 0.456 58 W N 0.908 122.299 121.300 0.152 0.000 3.290 58 W HA 0.547 5.206 4.660 -0.002 0.000 0.287 58 W C 0.950 177.423 176.519 -0.078 0.000 1.288 58 W CA -0.188 57.078 57.345 -0.131 0.000 1.725 58 W CB -0.930 28.401 29.460 -0.215 0.000 1.103 58 W HN 0.613 nan 8.180 nan 0.000 0.670 59 G N 2.293 110.963 108.800 -0.216 0.000 2.141 59 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.195 59 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.195 59 G C 0.493 175.222 174.900 -0.285 0.000 1.012 59 G CA 0.079 45.076 45.100 -0.172 0.000 0.696 59 G HN 0.399 nan 8.290 nan 0.000 0.508 60 I N 0.685 120.798 120.570 -0.762 0.000 2.567 60 I HA -0.134 4.035 4.170 -0.002 0.000 0.257 60 I C 1.933 177.973 176.117 -0.128 0.000 1.184 60 I CA 1.837 62.807 61.300 -0.550 0.000 1.451 60 I CB 0.044 37.535 38.000 -0.849 0.000 1.089 60 I HN 0.440 nan 8.210 nan 0.000 0.441 61 N N 0.111 118.737 118.700 -0.124 0.000 2.235 61 N HA -0.057 4.682 4.740 -0.002 0.000 0.209 61 N C 1.307 176.829 175.510 0.021 0.000 1.122 61 N CA 0.198 53.252 53.050 0.008 0.000 0.845 61 N CB -0.164 38.310 38.487 -0.022 0.000 1.004 61 N HN 0.248 nan 8.380 nan 0.000 0.499 62 V N 0.787 120.702 119.914 0.001 0.000 2.490 62 V HA -0.102 4.016 4.120 -0.002 0.000 0.250 62 V C 1.963 178.059 176.094 0.004 0.000 1.061 62 V CA 1.372 63.672 62.300 -0.001 0.000 1.064 62 V CB -0.208 31.610 31.823 -0.009 0.000 0.670 62 V HN 0.305 nan 8.190 nan 0.000 0.461 63 L N -0.204 121.029 121.223 0.016 0.000 2.102 63 L HA 0.391 4.730 4.340 -0.002 0.000 0.202 63 L C 1.421 178.314 176.870 0.037 0.000 1.076 63 L CA 0.880 55.703 54.840 -0.029 0.000 0.761 63 L CB -0.980 40.981 42.059 -0.163 0.000 0.921 63 L HN 0.536 nan 8.230 nan 0.000 0.444 64 G N -0.339 108.531 108.800 0.118 0.000 2.728 64 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.294 64 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.294 64 G C -0.523 174.514 174.900 0.228 0.000 1.342 64 G CA -0.437 44.752 45.100 0.148 0.000 0.866 64 G HN 0.170 nan 8.290 nan 0.000 0.534 65 S N -0.579 115.259 115.700 0.229 0.000 2.638 65 S HA 0.905 5.373 4.470 -0.002 0.000 0.298 65 S C -0.283 174.537 174.600 0.368 0.000 1.111 65 S CA 0.217 58.594 58.200 0.296 0.000 1.027 65 S CB 1.429 64.736 63.200 0.178 0.000 1.064 65 S HN 1.508 nan 8.310 nan 0.000 0.525 66 F N 0.086 120.111 119.950 0.126 0.000 2.643 66 F HA 0.878 5.404 4.527 -0.002 0.000 0.314 66 F C -1.707 174.180 175.800 0.145 0.000 1.096 66 F CA -1.414 56.670 58.000 0.140 0.000 0.953 66 F CB 1.046 40.130 39.000 0.139 0.000 1.345 66 F HN 0.470 nan 8.300 nan 0.000 0.468 67 L N 2.569 123.847 121.223 0.092 0.000 2.401 67 L HA 0.841 5.180 4.340 -0.002 0.000 0.266 67 L C -1.744 175.239 176.870 0.189 0.000 0.991 67 L CA -0.691 54.148 54.840 -0.002 0.000 0.818 67 L CB 2.237 44.339 42.059 0.072 0.000 1.321 67 L HN 0.681 nan 8.230 nan 0.000 0.413 68 V N 3.643 123.626 119.914 0.114 0.000 2.495 68 V HA 0.537 4.656 4.120 -0.002 0.000 0.298 68 V C -0.625 175.651 176.094 0.303 0.000 1.031 68 V CA -0.581 61.853 62.300 0.224 0.000 0.871 68 V CB 1.785 33.701 31.823 0.156 0.000 0.988 68 V HN 0.771 nan 8.190 nan 0.000 0.432 69 E N 4.553 124.955 120.200 0.338 0.000 2.176 69 E HA 0.598 4.946 4.350 -0.002 0.000 0.267 69 E C -1.276 175.480 176.600 0.260 0.000 0.893 69 E CA -0.521 56.097 56.400 0.363 0.000 0.761 69 E CB 2.586 32.535 29.700 0.415 0.000 1.133 69 E HN 0.535 nan 8.360 nan 0.000 0.409 70 I N 2.611 123.314 120.570 0.222 0.000 2.382 70 I HA 0.226 4.394 4.170 -0.002 0.000 0.286 70 I C -0.212 175.988 176.117 0.138 0.000 1.002 70 I CA -0.480 60.913 61.300 0.156 0.000 1.135 70 I CB 1.592 39.665 38.000 0.121 0.000 1.288 70 I HN 0.459 nan 8.210 nan 0.000 0.448 71 E N 5.422 125.696 120.200 0.123 0.000 2.166 71 E HA 0.679 5.028 4.350 -0.002 0.000 0.275 71 E C -0.758 175.883 176.600 0.069 0.000 0.941 71 E CA -0.563 55.897 56.400 0.100 0.000 0.784 71 E CB 1.692 31.455 29.700 0.105 0.000 1.115 71 E HN 0.724 nan 8.360 nan 0.000 0.399 72 A N 2.377 125.225 122.820 0.047 0.000 2.257 72 A HA 0.236 4.555 4.320 -0.002 0.000 0.289 72 A C 1.151 178.745 177.584 0.016 0.000 1.095 72 A CA 0.085 52.138 52.037 0.027 0.000 0.836 72 A CB 0.551 19.549 19.000 -0.004 0.000 1.111 72 A HN 0.844 nan 8.150 nan 0.000 0.497 73 T N -1.584 112.975 114.554 0.008 0.000 2.977 73 T HA -0.135 4.213 4.350 -0.002 0.000 0.271 73 T C 0.702 175.397 174.700 -0.009 0.000 1.105 73 T CA 1.558 63.661 62.100 0.004 0.000 1.116 73 T CB -0.371 68.500 68.868 0.005 0.000 0.878 73 T HN 0.738 nan 8.240 nan 0.000 0.509 74 D N 0.552 120.935 120.400 -0.029 0.000 2.328 74 D HA 0.222 4.861 4.640 -0.002 0.000 0.221 74 D C 1.641 177.929 176.300 -0.021 0.000 1.072 74 D CA 0.515 54.492 54.000 -0.039 0.000 0.850 74 D CB -0.517 40.235 40.800 -0.080 0.000 0.922 74 D HN 0.561 nan 8.370 nan 0.000 0.516 75 G N -0.035 108.764 108.800 -0.002 0.000 2.217 75 G HA2 -0.267 3.691 3.960 -0.002 0.000 0.246 75 G HA3 -0.267 3.691 3.960 -0.002 0.000 0.246 75 G C 0.484 175.400 174.900 0.025 0.000 0.990 75 G CA 0.301 45.412 45.100 0.018 0.000 0.627 75 G HN 0.452 nan 8.290 nan 0.000 0.522 76 T N 1.014 115.569 114.554 0.002 0.000 2.916 76 T HA 0.463 4.812 4.350 -0.002 0.000 0.303 76 T C 0.191 174.915 174.700 0.039 0.000 1.025 76 T CA 0.421 62.524 62.100 0.005 0.000 1.142 76 T CB 2.210 71.052 68.868 -0.042 0.000 0.947 76 T HN 0.626 nan 8.240 nan 0.000 0.544 77 V N 2.646 122.602 119.914 0.069 0.000 2.483 77 V HA 0.678 4.797 4.120 -0.002 0.000 0.297 77 V C 0.597 176.736 176.094 0.074 0.000 1.027 77 V CA -0.881 61.493 62.300 0.125 0.000 0.855 77 V CB 1.845 33.800 31.823 0.221 0.000 0.995 77 V HN 1.043 nan 8.190 nan 0.000 0.424 78 G N 3.674 112.503 108.800 0.048 0.000 2.417 78 G HA2 0.852 4.811 3.960 -0.002 0.000 0.334 78 G HA3 0.852 4.811 3.960 -0.002 0.000 0.334 78 G C -1.194 173.732 174.900 0.043 0.000 1.150 78 G CA -0.434 44.606 45.100 -0.099 0.000 0.923 78 G HN 0.715 nan 8.290 nan 0.000 0.485 79 F N -1.081 118.966 119.950 0.162 0.000 2.711 79 F HA 0.909 5.435 4.527 -0.002 0.000 0.313 79 F C -0.328 175.570 175.800 0.163 0.000 1.141 79 F CA -1.748 56.347 58.000 0.158 0.000 0.941 79 F CB 1.377 40.479 39.000 0.170 0.000 1.349 79 F HN 0.927 nan 8.300 nan 0.000 0.464 80 A N 0.271 123.328 122.820 0.395 0.000 2.612 80 A HA 0.754 5.073 4.320 -0.002 0.000 0.293 80 A C -1.393 176.190 177.584 -0.002 0.000 1.075 80 A CA -0.359 51.779 52.037 0.168 0.000 0.680 80 A CB 1.486 20.381 19.000 -0.175 0.000 1.279 80 A HN 1.210 nan 8.150 nan 0.000 0.411 81 T N -0.841 113.648 114.554 -0.108 0.000 2.924 81 T HA 0.847 5.196 4.350 -0.002 0.000 0.291 81 T C 0.014 174.527 174.700 -0.312 0.000 1.045 81 T CA 0.362 62.301 62.100 -0.269 0.000 1.015 81 T CB 1.662 70.397 68.868 -0.222 0.000 1.103 81 T HN 2.223 nan 8.240 nan 0.000 0.496 82 G N 1.498 110.136 108.800 -0.270 0.000 2.548 82 G HA2 0.549 4.508 3.960 -0.002 0.000 0.301 82 G HA3 0.549 4.508 3.960 -0.002 0.000 0.301 82 G C -1.308 173.872 174.900 0.467 0.000 1.349 82 G CA -0.859 44.310 45.100 0.116 0.000 0.792 82 G HN 0.904 nan 8.290 nan 0.000 0.481 83 F N -0.662 119.542 119.950 0.424 0.000 2.378 83 F HA 0.735 5.261 4.527 -0.002 0.000 0.325 83 F C 0.927 176.994 175.800 0.444 0.000 1.097 83 F CA -0.054 58.184 58.000 0.396 0.000 1.079 83 F CB 2.183 41.365 39.000 0.303 0.000 1.240 83 F HN 1.232 nan 8.300 nan 0.000 0.519 84 G N 0.627 109.409 108.800 -0.031 0.000 3.465 84 G HA2 0.259 4.218 3.960 -0.002 0.000 0.219 84 G HA3 0.259 4.218 3.960 -0.002 0.000 0.219 84 G C 0.714 175.434 174.900 -0.300 0.000 0.984 84 G CA 0.055 44.916 45.100 -0.398 0.000 0.864 84 G HN 1.822 nan 8.290 nan 0.000 0.485 85 G N 1.450 110.216 108.800 -0.056 0.000 2.602 85 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.306 85 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.306 85 G C -0.560 174.287 174.900 -0.089 0.000 1.301 85 G CA 1.302 46.406 45.100 0.007 0.000 0.974 85 G HN 0.605 nan 8.290 nan 0.000 0.547 86 P HA -0.029 nan 4.420 nan 0.000 0.214 86 P C -0.833 176.408 177.300 -0.097 0.000 1.163 86 P CA 3.118 66.187 63.100 -0.053 0.000 0.889 86 P CB -0.630 31.062 31.700 -0.013 0.000 0.790 87 P HA -0.156 nan 4.420 nan 0.000 0.218 87 P C 1.308 178.565 177.300 -0.072 0.000 1.149 87 P CA 1.866 64.898 63.100 -0.113 0.000 0.817 87 P CB -0.435 31.164 31.700 -0.168 0.000 0.785 88 A N 0.018 122.684 122.820 -0.257 0.000 1.877 88 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 88 A C 2.590 180.017 177.584 -0.262 0.000 1.186 88 A CA 1.839 53.618 52.037 -0.429 0.000 0.620 88 A CB -1.731 16.556 19.000 -1.189 0.000 0.822 88 A HN 0.236 nan 8.150 nan 0.000 0.443 89 C N -2.926 116.247 119.300 -0.213 0.000 2.425 89 C HA -0.146 4.313 4.460 -0.002 0.000 0.277 89 C C 2.328 177.463 174.990 0.242 0.000 1.280 89 C CA 0.620 59.674 59.018 0.061 0.000 1.744 89 C CB -1.672 26.128 27.740 0.101 0.000 1.989 89 C HN 0.837 nan 8.230 nan 0.000 0.491 90 W N 1.206 122.506 121.300 -0.000 0.000 2.335 90 W HA -0.138 4.521 4.660 -0.002 0.000 0.311 90 W C 2.202 178.840 176.519 0.198 0.000 1.213 90 W CA 1.427 58.841 57.345 0.115 0.000 1.274 90 W CB -0.379 29.030 29.460 -0.084 0.000 1.148 90 W HN 0.211 nan 8.180 nan 0.000 0.498 91 L N -0.542 120.918 121.223 0.395 0.000 2.083 91 L HA -0.239 4.099 4.340 -0.002 0.000 0.209 91 L C 2.249 179.189 176.870 0.116 0.000 1.083 91 L CA 0.980 55.967 54.840 0.245 0.000 0.752 91 L CB -1.270 40.982 42.059 0.322 0.000 0.899 91 L HN -0.133 nan 8.230 nan 0.000 0.433 92 V N -0.465 119.550 119.914 0.167 0.000 2.282 92 V HA -0.340 3.779 4.120 -0.002 0.000 0.249 92 V C 2.478 178.489 176.094 -0.138 0.000 1.057 92 V CA 1.887 64.247 62.300 0.099 0.000 1.032 92 V CB -0.696 31.079 31.823 -0.079 0.000 0.645 92 V HN 0.491 nan 8.190 nan 0.000 0.447 93 H N -1.085 117.977 119.070 -0.015 0.000 2.399 93 H HA 0.032 4.587 4.556 -0.002 0.000 0.300 93 H C 2.458 177.557 175.328 -0.381 0.000 1.048 93 H CA 1.083 56.995 56.048 -0.225 0.000 1.370 93 H CB -0.059 29.451 29.762 -0.420 0.000 1.428 93 H HN 0.408 nan 8.280 nan 0.000 0.534 94 Q N -0.025 119.531 119.800 -0.407 0.000 2.119 94 Q HA -0.103 4.236 4.340 -0.002 0.000 0.201 94 Q C 1.844 177.661 176.000 -0.305 0.000 0.972 94 Q CA 1.290 56.761 55.803 -0.553 0.000 0.847 94 Q CB 0.041 28.104 28.738 -1.125 0.000 0.903 94 Q HN 0.688 nan 8.270 nan 0.000 0.433 95 H N -1.861 116.980 119.070 -0.381 0.000 2.317 95 H HA 0.055 4.609 4.556 -0.002 0.000 0.291 95 H C 1.373 176.526 175.328 -0.292 0.000 0.999 95 H CA 0.135 55.946 56.048 -0.396 0.000 1.336 95 H CB 0.456 29.849 29.762 -0.616 0.000 1.485 95 H HN 0.067 nan 8.280 nan 0.000 0.597 96 F N 1.656 121.703 119.950 0.161 0.000 2.407 96 F HA -0.014 4.512 4.527 -0.002 0.000 0.299 96 F C 2.396 178.257 175.800 0.101 0.000 1.097 96 F CA 0.839 58.947 58.000 0.180 0.000 1.422 96 F CB -0.467 38.605 39.000 0.119 0.000 1.067 96 F HN 0.326 nan 8.300 nan 0.000 0.539 97 E N 1.409 121.676 120.200 0.112 0.000 2.118 97 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 97 E C 2.427 179.013 176.600 -0.024 0.000 0.992 97 E CA 1.441 57.866 56.400 0.042 0.000 0.804 97 E CB -0.068 29.630 29.700 -0.003 0.000 0.741 97 E HN 0.495 nan 8.360 nan 0.000 0.458 98 R N -0.345 120.049 120.500 -0.177 0.000 2.159 98 R HA -0.158 4.181 4.340 -0.002 0.000 0.237 98 R C 1.575 177.694 176.300 -0.302 0.000 1.131 98 R CA 1.678 57.590 56.100 -0.313 0.000 0.982 98 R CB -0.589 29.407 30.300 -0.505 0.000 0.868 98 R HN 0.172 nan 8.270 nan 0.000 0.453 99 F N 0.888 120.875 119.950 0.063 0.000 2.664 99 F HA 0.208 4.733 4.527 -0.002 0.000 0.296 99 F C 1.884 177.712 175.800 0.047 0.000 1.125 99 F CA 0.339 58.374 58.000 0.058 0.000 1.444 99 F CB 0.014 39.057 39.000 0.071 0.000 1.114 99 F HN -0.102 nan 8.300 nan 0.000 0.576 100 L N -0.641 120.697 121.223 0.192 0.000 2.200 100 L HA 0.089 4.428 4.340 -0.002 0.000 0.200 100 L C 0.770 177.688 176.870 0.081 0.000 1.072 100 L CA -0.050 54.869 54.840 0.131 0.000 0.787 100 L CB -0.280 41.854 42.059 0.126 0.000 0.957 100 L HN -0.162 nan 8.230 nan 0.000 0.459 101 I N 2.056 122.659 120.570 0.056 0.000 2.828 101 I HA -0.030 4.139 4.170 -0.002 0.000 0.292 101 I C 1.480 177.618 176.117 0.035 0.000 1.206 101 I CA 1.303 62.626 61.300 0.038 0.000 1.420 101 I CB -0.704 37.304 38.000 0.014 0.000 1.368 101 I HN 0.527 nan 8.210 nan 0.000 0.556 102 G N 4.574 113.397 108.800 0.038 0.000 2.179 102 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.260 102 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.260 102 G C 0.471 175.396 174.900 0.042 0.000 0.977 102 G CA 0.193 45.315 45.100 0.035 0.000 0.641 102 G HN 1.050 nan 8.290 nan 0.000 0.533 103 A N -0.129 122.722 122.820 0.051 0.000 2.286 103 A HA 0.573 4.892 4.320 -0.002 0.000 0.286 103 A C 0.202 177.813 177.584 0.045 0.000 1.097 103 A CA 0.265 52.332 52.037 0.049 0.000 0.821 103 A CB 0.585 19.621 19.000 0.060 0.000 1.076 103 A HN 0.339 nan 8.150 nan 0.000 0.490 104 D N 1.854 122.271 120.400 0.029 0.000 2.325 104 D HA 0.181 4.820 4.640 -0.002 0.000 0.251 104 D C -1.402 174.887 176.300 -0.020 0.000 1.196 104 D CA -1.657 52.358 54.000 0.024 0.000 0.866 104 D CB 1.187 41.980 40.800 -0.012 0.000 1.101 104 D HN 0.217 nan 8.370 nan 0.000 0.476 105 P HA -0.125 nan 4.420 nan 0.000 0.223 105 P C 0.913 178.082 177.300 -0.218 0.000 1.144 105 P CA 0.645 63.712 63.100 -0.056 0.000 0.783 105 P CB 0.334 32.059 31.700 0.043 0.000 0.771 106 R N -0.590 119.724 120.500 -0.310 0.000 2.276 106 R HA 0.052 4.391 4.340 -0.002 0.000 0.203 106 R C 0.574 176.698 176.300 -0.293 0.000 1.017 106 R CA 0.261 56.102 56.100 -0.431 0.000 1.010 106 R CB -0.469 29.487 30.300 -0.573 0.000 0.900 106 R HN 0.145 nan 8.270 nan 0.000 0.469 107 N N 1.023 119.609 118.700 -0.190 0.000 3.111 107 N HA -0.029 4.710 4.740 -0.002 0.000 0.302 107 N C 0.785 176.239 175.510 -0.094 0.000 1.317 107 N CA 0.293 53.276 53.050 -0.112 0.000 1.151 107 N CB 0.591 39.044 38.487 -0.056 0.000 1.456 107 N HN 0.227 nan 8.380 nan 0.000 0.547 108 T N -2.238 112.222 114.554 -0.157 0.000 2.746 108 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 108 T C 1.603 176.327 174.700 0.041 0.000 1.039 108 T CA 0.971 63.006 62.100 -0.110 0.000 1.142 108 T CB 0.071 68.800 68.868 -0.232 0.000 0.866 108 T HN 0.099 nan 8.240 nan 0.000 0.444 109 N N 1.377 120.101 118.700 0.040 0.000 2.142 109 N HA 0.022 4.761 4.740 -0.002 0.000 0.186 109 N C 1.771 177.348 175.510 0.111 0.000 1.023 109 N CA 0.978 54.083 53.050 0.091 0.000 0.852 109 N CB -0.665 37.856 38.487 0.057 0.000 0.998 109 N HN 0.334 nan 8.380 nan 0.000 0.424 110 L N 1.137 122.394 121.223 0.057 0.000 2.005 110 L HA -0.002 4.337 4.340 -0.002 0.000 0.207 110 L C 1.977 178.866 176.870 0.032 0.000 1.072 110 L CA 1.339 56.205 54.840 0.044 0.000 0.744 110 L CB -0.692 41.383 42.059 0.026 0.000 0.895 110 L HN 0.096 nan 8.230 nan 0.000 0.433 111 L N -1.478 119.766 121.223 0.035 0.000 2.079 111 L HA -0.233 4.106 4.340 -0.002 0.000 0.210 111 L C 2.488 179.350 176.870 -0.013 0.000 1.081 111 L CA 1.564 56.413 54.840 0.015 0.000 0.752 111 L CB -0.754 41.327 42.059 0.036 0.000 0.896 111 L HN 0.341 nan 8.230 nan 0.000 0.433 112 F N 1.089 121.013 119.950 -0.044 0.000 2.113 112 F HA -0.174 4.352 4.527 -0.002 0.000 0.297 112 F C 2.579 178.366 175.800 -0.021 0.000 1.103 112 F CA 1.468 59.448 58.000 -0.033 0.000 1.248 112 F CB -0.077 38.923 39.000 0.000 0.000 0.999 112 F HN -0.005 nan 8.300 nan 0.000 0.475 113 E N 0.748 120.939 120.200 -0.016 0.000 2.110 113 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 113 E C 1.101 177.595 176.600 -0.177 0.000 0.988 113 E CA 0.727 57.089 56.400 -0.063 0.000 0.804 113 E CB -0.574 29.170 29.700 0.073 0.000 0.745 113 E HN 0.604 nan 8.360 nan 0.000 0.458 117 R N 0.893 121.347 120.500 -0.077 0.000 2.115 117 R HA 0.065 4.404 4.340 -0.002 0.000 0.230 117 R C 2.037 178.315 176.300 -0.036 0.000 1.111 117 R CA 1.168 57.246 56.100 -0.038 0.000 0.976 117 R CB -0.219 30.105 30.300 0.040 0.000 0.870 117 R HN 0.387 nan 8.270 nan 0.000 0.445 118 A N 0.941 123.729 122.820 -0.052 0.000 2.066 118 A HA -0.038 4.281 4.320 -0.002 0.000 0.218 118 A C 1.227 179.015 177.584 0.339 0.000 1.157 118 A CA 0.883 53.017 52.037 0.162 0.000 0.670 118 A CB -0.077 19.021 19.000 0.163 0.000 0.804 118 A HN 0.368 nan 8.150 nan 0.000 0.453 122 Y N 0.243 120.185 120.300 -0.597 0.000 2.728 122 Y HA 0.889 5.438 4.550 -0.002 0.000 0.256 122 Y C 0.778 176.495 175.900 -0.304 0.000 1.112 122 Y CA -0.538 57.297 58.100 -0.442 0.000 1.240 122 Y CB 0.117 38.209 38.460 -0.613 0.000 1.337 122 Y HN 0.154 nan 8.280 nan 0.000 0.559 123 G N 0.641 109.061 108.800 -0.633 0.000 3.267 123 G HA2 0.417 4.376 3.960 -0.002 0.000 0.200 123 G HA3 0.417 4.376 3.960 -0.002 0.000 0.200 123 G C 0.374 175.071 174.900 -0.338 0.000 1.603 123 G CA -0.113 44.681 45.100 -0.509 0.000 0.753 123 G HN 0.086 nan 8.290 nan 0.000 0.755 124 R N -1.638 118.622 120.500 -0.401 0.000 3.471 124 R HA -0.130 4.209 4.340 -0.002 0.000 0.317 124 R C -0.033 176.283 176.300 0.027 0.000 0.656 124 R CA 1.989 57.985 56.100 -0.172 0.000 1.624 124 R CB -1.257 28.997 30.300 -0.076 0.000 1.657 124 R HN 0.423 nan 8.270 nan 0.000 0.468 125 K N 0.041 120.344 120.400 -0.162 0.000 2.509 125 K HA 0.571 4.890 4.320 -0.002 0.000 0.266 125 K C 0.443 176.641 176.600 -0.670 0.000 0.987 125 K CA 0.074 56.097 56.287 -0.439 0.000 0.868 125 K CB 1.981 34.369 32.500 -0.187 0.000 1.421 125 K HN 0.296 nan 8.250 nan 0.000 0.444 126 G N 0.688 108.657 108.800 -1.385 0.000 2.562 126 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.250 126 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.250 126 G C 0.604 175.345 174.900 -0.264 0.000 1.269 126 G CA 0.238 44.968 45.100 -0.616 0.000 0.919 126 G HN 0.532 nan 8.290 nan 0.000 0.574 127 L N 2.151 123.289 121.223 -0.141 0.000 2.010 127 L HA -0.027 4.312 4.340 -0.002 0.000 0.219 127 L C 0.568 177.433 176.870 -0.008 0.000 1.077 127 L CA 3.865 58.641 54.840 -0.106 0.000 0.773 127 L CB -1.470 40.508 42.059 -0.136 0.000 0.892 127 L HN 0.488 nan 8.230 nan 0.000 0.436 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 1.879 179.229 177.300 0.083 0.000 1.150 128 P CA 1.393 64.565 63.100 0.119 0.000 0.843 128 P CB -0.128 31.569 31.700 -0.004 0.000 0.787 129 I N -0.762 119.829 120.570 0.035 0.000 2.439 129 I HA -0.111 4.058 4.170 -0.002 0.000 0.251 129 I C 2.182 178.459 176.117 0.266 0.000 1.139 129 I CA 1.120 62.510 61.300 0.149 0.000 1.438 129 I CB -1.978 36.149 38.000 0.213 0.000 1.085 129 I HN -0.097 nan 8.210 nan 0.000 0.427 130 A N 0.796 123.798 122.820 0.303 0.000 1.933 130 A HA -0.110 4.209 4.320 -0.002 0.000 0.218 130 A C 2.548 180.367 177.584 0.392 0.000 1.175 130 A CA 1.542 53.854 52.037 0.459 0.000 0.628 130 A CB -0.816 18.482 19.000 0.497 0.000 0.814 130 A HN 0.238 nan 8.150 nan 0.000 0.444 131 V N 0.234 120.305 119.914 0.262 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.002 0.000 0.246 131 V C 2.405 178.575 176.094 0.126 0.000 1.049 131 V CA 2.018 64.481 62.300 0.271 0.000 1.024 131 V CB -0.707 31.265 31.823 0.249 0.000 0.648 131 V HN 0.577 nan 8.190 nan 0.000 0.447 132 I N 0.159 120.676 120.570 -0.089 0.000 2.264 132 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 132 I C 2.581 178.734 176.117 0.060 0.000 1.111 132 I CA 1.564 62.733 61.300 -0.219 0.000 1.382 132 I CB -0.419 37.427 38.000 -0.257 0.000 1.060 132 I HN 0.274 nan 8.210 nan 0.000 0.418 133 S N 0.439 116.244 115.700 0.176 0.000 2.359 133 S HA -0.157 4.312 4.470 -0.002 0.000 0.224 133 S C 2.093 176.749 174.600 0.093 0.000 1.035 133 S CA 1.423 59.730 58.200 0.180 0.000 1.018 133 S CB -0.411 62.936 63.200 0.245 0.000 0.876 133 S HN 0.242 nan 8.310 nan 0.000 0.448 134 V N 2.002 121.987 119.914 0.117 0.000 2.407 134 V HA -0.141 3.978 4.120 -0.002 0.000 0.248 134 V C 2.053 178.161 176.094 0.024 0.000 1.055 134 V CA 1.385 63.679 62.300 -0.010 0.000 1.049 134 V CB -0.701 31.090 31.823 -0.053 0.000 0.662 134 V HN 0.439 nan 8.190 nan 0.000 0.455 135 I N 0.418 121.042 120.570 0.091 0.000 2.179 135 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 135 I C 2.375 178.550 176.117 0.097 0.000 1.088 135 I CA 2.184 63.537 61.300 0.088 0.000 1.357 135 I CB -0.429 37.601 38.000 0.050 0.000 1.051 135 I HN 0.381 nan 8.210 nan 0.000 0.409 136 D N 1.056 121.527 120.400 0.119 0.000 2.123 136 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 136 D C 2.254 178.727 176.300 0.289 0.000 0.992 136 D CA 1.297 55.415 54.000 0.196 0.000 0.833 136 D CB -0.027 40.921 40.800 0.247 0.000 0.954 136 D HN 0.221 nan 8.370 nan 0.000 0.455 137 L N -0.092 121.238 121.223 0.178 0.000 2.083 137 L HA -0.090 4.249 4.340 -0.002 0.000 0.209 137 L C 2.548 179.602 176.870 0.307 0.000 1.083 137 L CA 1.033 55.995 54.840 0.202 0.000 0.752 137 L CB -0.465 41.390 42.059 -0.339 0.000 0.899 137 L HN 0.101 nan 8.230 nan 0.000 0.433 138 A N -0.050 122.866 122.820 0.159 0.000 1.930 138 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 138 A C 2.247 179.911 177.584 0.134 0.000 1.175 138 A CA 1.194 53.325 52.037 0.157 0.000 0.627 138 A CB -0.533 18.552 19.000 0.142 0.000 0.815 138 A HN 0.344 nan 8.150 nan 0.000 0.443 139 L N -2.635 118.654 121.223 0.110 0.000 2.046 139 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 139 L C 2.571 179.406 176.870 -0.058 0.000 1.077 139 L CA 1.334 56.170 54.840 -0.006 0.000 0.747 139 L CB -0.468 41.535 42.059 -0.093 0.000 0.896 139 L HN 0.611 nan 8.230 nan 0.000 0.432 140 W N 0.409 121.737 121.300 0.048 0.000 2.402 140 W HA -0.212 4.447 4.660 -0.002 0.000 0.286 140 W C 2.347 178.750 176.519 -0.194 0.000 1.221 140 W CA 1.276 58.592 57.345 -0.049 0.000 1.257 140 W CB -0.246 29.213 29.460 -0.003 0.000 1.120 140 W HN 0.228 nan 8.180 nan 0.000 0.551 141 D N 0.043 120.511 120.400 0.113 0.000 2.117 141 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 141 D C 2.042 178.285 176.300 -0.095 0.000 0.987 141 D CA 1.264 55.225 54.000 -0.066 0.000 0.829 141 D CB -0.281 40.529 40.800 0.017 0.000 0.961 141 D HN -0.001 nan 8.370 nan 0.000 0.460 142 L N 0.247 121.447 121.223 -0.038 0.000 2.017 142 L HA -0.063 4.276 4.340 -0.002 0.000 0.208 142 L C 2.129 179.004 176.870 0.007 0.000 1.073 142 L CA 1.513 56.339 54.840 -0.023 0.000 0.745 142 L CB -0.629 41.438 42.059 0.014 0.000 0.894 142 L HN 0.174 nan 8.230 nan 0.000 0.432 143 L N -0.669 120.559 121.223 0.008 0.000 2.012 143 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 143 L C 2.539 179.453 176.870 0.074 0.000 1.073 143 L CA 1.422 56.304 54.840 0.069 0.000 0.748 143 L CB -1.520 40.466 42.059 -0.121 0.000 0.891 143 L HN 0.485 nan 8.230 nan 0.000 0.431 144 G N -0.119 108.681 108.800 -0.002 0.000 2.422 144 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 144 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 144 G C 1.706 176.585 174.900 -0.035 0.000 1.146 144 G CA 0.499 45.579 45.100 -0.034 0.000 0.769 144 G HN 0.312 nan 8.290 nan 0.000 0.547 145 K N -0.092 120.277 120.400 -0.053 0.000 2.097 145 K HA 0.042 4.361 4.320 -0.002 0.000 0.205 145 K C 2.538 179.108 176.600 -0.051 0.000 1.050 145 K CA 0.803 57.058 56.287 -0.053 0.000 0.938 145 K CB -0.213 32.245 32.500 -0.069 0.000 0.718 145 K HN 0.186 nan 8.250 nan 0.000 0.442 146 V N 1.427 121.306 119.914 -0.057 0.000 2.407 146 V HA -0.215 3.904 4.120 -0.002 0.000 0.248 146 V C 1.918 177.956 176.094 -0.094 0.000 1.055 146 V CA 1.673 63.884 62.300 -0.148 0.000 1.049 146 V CB -0.394 31.220 31.823 -0.348 0.000 0.662 146 V HN 0.258 nan 8.190 nan 0.000 0.455 147 R N -0.274 120.232 120.500 0.010 0.000 2.310 147 R HA 0.139 4.478 4.340 -0.002 0.000 0.202 147 R C 0.979 177.280 176.300 0.001 0.000 0.933 147 R CA 0.295 56.416 56.100 0.035 0.000 1.054 147 R CB -0.272 30.085 30.300 0.094 0.000 0.985 147 R HN 0.608 nan 8.270 nan 0.000 0.489 148 N N 1.440 120.131 118.700 -0.015 0.000 2.735 148 N HA -0.191 4.548 4.740 -0.002 0.000 0.248 148 N C -1.327 174.172 175.510 -0.019 0.000 1.083 148 N CA 0.562 53.602 53.050 -0.017 0.000 0.703 148 N CB -0.328 38.150 38.487 -0.014 0.000 1.005 148 N HN 0.408 nan 8.380 nan 0.000 0.550 149 E N -0.417 119.767 120.200 -0.027 0.000 2.343 149 E HA 0.473 4.822 4.350 -0.002 0.000 0.270 149 E C -2.729 173.831 176.600 -0.066 0.000 0.895 149 E CA -1.921 54.447 56.400 -0.053 0.000 0.767 149 E CB 1.944 31.608 29.700 -0.060 0.000 1.248 149 E HN 0.101 nan 8.360 nan 0.000 0.440 150 P HA 0.006 nan 4.420 nan 0.000 0.275 150 P C 0.746 178.006 177.300 -0.067 0.000 1.228 150 P CA -0.198 62.899 63.100 -0.004 0.000 0.786 150 P CB 0.805 32.543 31.700 0.063 0.000 0.927 151 V N 2.304 122.156 119.914 -0.103 0.000 2.392 151 V HA -0.288 3.831 4.120 -0.002 0.000 0.249 151 V C 2.071 178.203 176.094 0.063 0.000 1.059 151 V CA 2.232 64.432 62.300 -0.167 0.000 1.051 151 V CB -1.706 29.692 31.823 -0.707 0.000 0.658 151 V HN 0.666 nan 8.190 nan 0.000 0.455 152 Y N 0.782 121.254 120.300 0.288 0.000 2.315 152 Y HA -0.127 4.422 4.550 -0.002 0.000 0.288 152 Y C 2.290 178.215 175.900 0.042 0.000 1.154 152 Y CA 1.140 59.317 58.100 0.128 0.000 1.229 152 Y CB -0.526 37.970 38.460 0.060 0.000 0.980 152 Y HN 0.014 nan 8.280 nan 0.000 0.540 153 R N 0.905 121.099 120.500 -0.510 0.000 2.307 153 R HA 0.159 4.498 4.340 -0.002 0.000 0.199 153 R C 1.462 177.685 176.300 -0.128 0.000 1.000 153 R CA 0.560 56.426 56.100 -0.390 0.000 1.023 153 R CB -0.317 29.702 30.300 -0.468 0.000 0.908 153 R HN 0.522 nan 8.270 nan 0.000 0.473 154 L N 0.399 121.593 121.223 -0.048 0.000 2.590 154 L HA 0.256 4.595 4.340 -0.002 0.000 0.227 154 L C 1.456 178.375 176.870 0.081 0.000 1.099 154 L CA 0.306 55.182 54.840 0.061 0.000 0.872 154 L CB 0.154 42.327 42.059 0.191 0.000 1.088 154 L HN 0.020 nan 8.230 nan 0.000 0.479 155 I N -3.734 116.838 120.570 0.004 0.000 3.654 155 I HA 0.583 4.752 4.170 -0.002 0.000 0.337 155 I C 0.794 176.896 176.117 -0.025 0.000 1.568 155 I CA 0.113 61.394 61.300 -0.031 0.000 1.115 155 I CB 0.403 38.311 38.000 -0.154 0.000 1.300 155 I HN 0.093 nan 8.210 nan 0.000 0.471 156 G N 0.295 109.090 108.800 -0.008 0.000 2.296 156 G HA2 0.137 4.096 3.960 -0.002 0.000 0.188 156 G HA3 0.137 4.096 3.960 -0.002 0.000 0.188 156 G C 0.696 175.597 174.900 0.002 0.000 1.000 156 G CA -0.252 44.837 45.100 -0.017 0.000 0.672 156 G HN 1.420 nan 8.290 nan 0.000 0.483 157 G N -0.176 108.646 108.800 0.037 0.000 2.584 157 G HA2 0.364 4.323 3.960 -0.002 0.000 0.229 157 G HA3 0.364 4.323 3.960 -0.002 0.000 0.229 157 G C 0.308 175.322 174.900 0.191 0.000 1.320 157 G CA 1.041 46.197 45.100 0.093 0.000 0.891 157 G HN 2.118 nan 8.290 nan 0.000 0.573 158 A N -0.504 122.424 122.820 0.181 0.000 2.260 158 A HA 0.763 5.082 4.320 -0.002 0.000 0.314 158 A C 1.231 178.812 177.584 -0.005 0.000 1.257 158 A CA 0.999 53.084 52.037 0.080 0.000 0.871 158 A CB 0.816 19.862 19.000 0.077 0.000 1.166 158 A HN 2.179 nan 8.150 nan 0.000 0.522 159 T N -0.836 113.683 114.554 -0.057 0.000 3.060 159 T HA 0.240 4.589 4.350 -0.002 0.000 0.249 159 T C 0.383 175.038 174.700 -0.076 0.000 1.079 159 T CA 0.449 62.507 62.100 -0.071 0.000 1.013 159 T CB -0.548 68.259 68.868 -0.103 0.000 0.975 159 T HN 0.797 nan 8.240 nan 0.000 0.518 160 K N -0.481 119.868 120.400 -0.084 0.000 2.546 160 K HA 0.494 4.813 4.320 -0.002 0.000 0.264 160 K C -0.617 175.930 176.600 -0.088 0.000 0.937 160 K CA -0.872 55.365 56.287 -0.082 0.000 0.833 160 K CB 1.653 34.098 32.500 -0.091 0.000 1.378 160 K HN -0.332 nan 8.250 nan 0.000 0.432 161 E N 0.868 121.026 120.200 -0.071 0.000 2.452 161 E HA 0.057 4.406 4.350 -0.002 0.000 0.197 161 E C -0.221 176.342 176.600 -0.062 0.000 1.022 161 E CA 0.380 56.741 56.400 -0.066 0.000 0.890 161 E CB 0.544 30.219 29.700 -0.041 0.000 0.918 161 E HN 0.507 nan 8.360 nan 0.000 0.496 162 R N 0.738 121.205 120.500 -0.055 0.000 2.628 162 R HA 0.380 4.719 4.340 -0.002 0.000 0.288 162 R C -1.550 174.751 176.300 0.001 0.000 0.980 162 R CA -0.716 55.376 56.100 -0.014 0.000 0.891 162 R CB 1.073 31.337 30.300 -0.060 0.000 1.188 162 R HN -0.081 nan 8.270 nan 0.000 0.450 163 L N 4.092 125.359 121.223 0.073 0.000 2.294 163 L HA 0.430 4.769 4.340 -0.002 0.000 0.283 163 L C -1.289 175.727 176.870 0.244 0.000 1.015 163 L CA -0.252 54.624 54.840 0.060 0.000 0.831 163 L CB 1.523 43.556 42.059 -0.043 0.000 1.217 163 L HN 0.642 nan 8.230 nan 0.000 0.420 164 D N 5.250 125.788 120.400 0.230 0.000 2.225 164 D HA 0.300 4.939 4.640 -0.002 0.000 0.248 164 D C -0.631 176.022 176.300 0.589 0.000 1.096 164 D CA 0.373 54.635 54.000 0.436 0.000 0.863 164 D CB 1.048 42.020 40.800 0.285 0.000 1.156 164 D HN 0.288 nan 8.370 nan 0.000 0.450 165 F N 1.258 121.482 119.950 0.456 0.000 2.507 165 F HA 0.352 4.877 4.527 -0.002 0.000 0.327 165 F C 0.237 176.267 175.800 0.384 0.000 1.068 165 F CA -1.332 56.936 58.000 0.446 0.000 0.965 165 F CB 1.186 40.433 39.000 0.411 0.000 1.192 165 F HN 0.260 nan 8.300 nan 0.000 0.476 166 Y N -0.051 120.343 120.300 0.156 0.000 2.549 166 Y HA 0.673 5.221 4.550 -0.002 0.000 0.339 166 Y C -0.864 174.883 175.900 -0.255 0.000 1.053 166 Y CA -2.281 55.515 58.100 -0.506 0.000 1.105 166 Y CB 0.847 38.586 38.460 -1.203 0.000 1.258 166 Y HN 0.647 nan 8.280 nan 0.000 0.478 167 C N 2.628 121.737 119.300 -0.317 0.000 2.322 167 C HA 0.680 5.139 4.460 -0.002 0.000 0.324 167 C C -0.297 174.530 174.990 -0.272 0.000 1.284 167 C CA -0.056 58.630 59.018 -0.553 0.000 1.606 167 C CB -0.061 27.067 27.740 -1.021 0.000 2.251 167 C HN 0.955 nan 8.230 nan 0.000 0.502 168 T N 4.735 119.140 114.554 -0.249 0.000 2.733 168 T HA 0.729 5.078 4.350 -0.002 0.000 0.294 168 T C 0.292 174.859 174.700 -0.221 0.000 0.956 168 T CA 0.184 62.204 62.100 -0.133 0.000 0.987 168 T CB 0.934 69.797 68.868 -0.010 0.000 0.920 168 T HN 1.277 nan 8.240 nan 0.000 0.470 169 G N 3.822 112.362 108.800 -0.433 0.000 2.328 169 G HA2 0.409 4.368 3.960 -0.002 0.000 0.295 169 G HA3 0.409 4.368 3.960 -0.002 0.000 0.295 169 G C -2.624 171.772 174.900 -0.840 0.000 1.413 169 G CA -0.906 43.601 45.100 -0.989 0.000 0.817 169 G HN 0.254 nan 8.290 nan 0.000 0.546 170 P HA 0.121 nan 4.420 nan 0.000 0.237 170 P C -0.134 176.994 177.300 -0.288 0.000 1.178 170 P CA 0.874 63.699 63.100 -0.458 0.000 0.766 170 P CB 0.532 32.019 31.700 -0.354 0.000 0.876 171 E N 0.926 120.926 120.200 -0.333 0.000 2.916 171 E HA 0.186 4.535 4.350 -0.002 0.000 0.217 171 E C -1.818 174.657 176.600 -0.207 0.000 1.100 171 E CA -1.878 54.401 56.400 -0.201 0.000 0.891 171 E CB 1.237 30.844 29.700 -0.156 0.000 1.311 171 E HN 0.300 nan 8.360 nan 0.000 0.421 172 P HA -0.160 nan 4.420 nan 0.000 0.222 172 P C 1.251 178.441 177.300 -0.183 0.000 1.147 172 P CA 1.175 64.178 63.100 -0.162 0.000 0.790 172 P CB 0.066 31.663 31.700 -0.170 0.000 0.780 173 T N -2.515 111.933 114.554 -0.177 0.000 2.951 173 T HA 0.055 4.404 4.350 -0.002 0.000 0.268 173 T C 2.082 176.671 174.700 -0.185 0.000 1.073 173 T CA 1.038 63.005 62.100 -0.221 0.000 1.134 173 T CB -0.879 67.901 68.868 -0.146 0.000 0.884 173 T HN 0.023 nan 8.240 nan 0.000 0.479 174 A N 1.760 124.505 122.820 -0.125 0.000 1.897 174 A HA 0.469 4.787 4.320 -0.002 0.000 0.215 174 A C 2.807 180.383 177.584 -0.012 0.000 1.181 174 A CA 1.469 53.465 52.037 -0.070 0.000 0.620 174 A CB -1.326 17.637 19.000 -0.062 0.000 0.821 174 A HN 0.681 nan 8.150 nan 0.000 0.443 175 A N 0.118 122.926 122.820 -0.020 0.000 1.883 175 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 175 A C 2.148 179.857 177.584 0.208 0.000 1.186 175 A CA 2.099 54.221 52.037 0.141 0.000 0.624 175 A CB -0.520 18.510 19.000 0.050 0.000 0.822 175 A HN 0.546 nan 8.150 nan 0.000 0.444 176 K N -0.180 120.126 120.400 -0.158 0.000 2.032 176 K HA -0.017 4.302 4.320 -0.002 0.000 0.209 176 K C 1.262 177.775 176.600 -0.145 0.000 1.048 176 K CA 0.890 56.927 56.287 -0.416 0.000 0.927 176 K CB -0.436 31.383 32.500 -1.135 0.000 0.712 176 K HN 0.492 nan 8.250 nan 0.000 0.441 180 F N 1.961 121.990 119.950 0.131 0.000 2.506 180 F HA 0.277 4.803 4.527 -0.002 0.000 0.351 180 F C 1.958 177.904 175.800 0.243 0.000 1.136 180 F CA -0.391 57.703 58.000 0.156 0.000 1.298 180 F CB 0.567 39.612 39.000 0.075 0.000 1.145 180 F HN 0.352 nan 8.300 nan 0.000 0.593 181 W N 1.490 122.964 121.300 0.290 0.000 2.678 181 W HA 0.394 5.053 4.660 -0.001 0.000 0.256 181 W C -0.056 176.308 176.519 -0.259 0.000 1.280 181 W CA 0.657 58.052 57.345 0.083 0.000 1.345 181 W CB -0.569 28.882 29.460 -0.016 0.000 1.118 181 W HN 0.491 nan 8.180 nan 0.000 0.629 182 G N -0.059 108.238 108.800 -0.839 0.000 2.660 182 G HA2 0.473 4.432 3.960 -0.002 0.000 0.290 182 G HA3 0.473 4.432 3.960 -0.002 0.000 0.290 182 G C -1.509 172.952 174.900 -0.730 0.000 1.432 182 G CA -0.301 43.994 45.100 -1.341 0.000 0.807 182 G HN 0.211 nan 8.290 nan 0.000 0.485 183 G N -0.288 108.134 108.800 -0.631 0.000 2.643 183 G HA2 0.574 4.533 3.960 -0.002 0.000 0.305 183 G HA3 0.574 4.533 3.960 -0.002 0.000 0.305 183 G C -1.051 173.577 174.900 -0.453 0.000 1.387 183 G CA -0.598 44.320 45.100 -0.304 0.000 0.982 183 G HN 0.554 nan 8.290 nan 0.000 0.501 184 K N 1.683 121.866 120.400 -0.361 0.000 2.265 184 K HA 0.595 4.914 4.320 -0.002 0.000 0.267 184 K C -0.031 176.410 176.600 -0.266 0.000 0.994 184 K CA -0.652 55.415 56.287 -0.367 0.000 0.860 184 K CB 1.598 33.962 32.500 -0.227 0.000 1.099 184 K HN 0.470 nan 8.250 nan 0.000 0.448 185 V N 1.620 121.370 119.914 -0.275 0.000 2.732 185 V HA 0.702 4.821 4.120 -0.002 0.000 0.310 185 V C -2.564 173.539 176.094 0.014 0.000 1.053 185 V CA -2.453 59.733 62.300 -0.191 0.000 0.957 185 V CB 1.288 32.916 31.823 -0.325 0.000 1.018 185 V HN 0.725 nan 8.190 nan 0.000 0.452 186 P HA 0.304 nan 4.420 nan 0.000 0.286 186 P C -0.639 176.708 177.300 0.079 0.000 1.269 186 P CA -0.437 62.752 63.100 0.148 0.000 0.787 186 P CB 1.661 33.487 31.700 0.210 0.000 0.920 187 L N 7.584 128.860 121.223 0.088 0.000 2.462 187 L HA 0.125 4.463 4.340 -0.002 0.000 0.272 187 L C -1.290 175.444 176.870 -0.227 0.000 1.166 187 L CA -1.335 53.509 54.840 0.007 0.000 0.880 187 L CB 0.105 42.276 42.059 0.186 0.000 1.142 187 L HN 0.292 nan 8.230 nan 0.000 0.473 188 P HA -0.070 nan 4.420 nan 0.000 0.218 188 P C -0.297 176.443 177.300 -0.933 0.000 1.152 188 P CA 1.069 63.618 63.100 -0.920 0.000 0.826 188 P CB 0.168 30.980 31.700 -1.481 0.000 0.790 189 F N 0.518 120.441 119.950 -0.044 0.000 2.508 189 F HA 0.328 4.854 4.527 -0.002 0.000 0.325 189 F C 1.257 177.032 175.800 -0.041 0.000 1.090 189 F CA -1.259 56.729 58.000 -0.019 0.000 0.945 189 F CB 0.501 39.505 39.000 0.008 0.000 1.156 189 F HN 0.053 nan 8.300 nan 0.000 0.463 190 C N 1.187 120.524 119.300 0.061 0.000 2.347 190 C HA 0.509 4.968 4.460 -0.002 0.000 0.366 190 C C -1.488 173.269 174.990 -0.388 0.000 1.241 190 C CA -1.659 57.260 59.018 -0.166 0.000 2.360 190 C CB 1.427 29.069 27.740 -0.164 0.000 2.290 190 C HN 0.686 nan 8.230 nan 0.000 0.587 191 P HA -0.079 nan 4.420 nan 0.000 0.219 191 P C 0.938 178.021 177.300 -0.361 0.000 1.146 191 P CA 1.580 64.149 63.100 -0.885 0.000 0.808 191 P CB -0.077 31.189 31.700 -0.724 0.000 0.779 192 D N -0.891 119.346 120.400 -0.271 0.000 2.378 192 D HA -0.094 4.545 4.640 -0.002 0.000 0.222 192 D C 0.661 176.892 176.300 -0.115 0.000 0.980 192 D CA 0.900 54.792 54.000 -0.180 0.000 0.907 192 D CB -0.302 40.375 40.800 -0.205 0.000 0.899 192 D HN 0.200 nan 8.370 nan 0.000 0.527 193 D N 0.171 120.513 120.400 -0.096 0.000 2.328 193 D HA 0.148 4.787 4.640 -0.002 0.000 0.226 193 D C 1.456 177.732 176.300 -0.039 0.000 1.066 193 D CA 0.229 54.196 54.000 -0.055 0.000 0.861 193 D CB 0.326 41.105 40.800 -0.035 0.000 0.912 193 D HN 0.154 nan 8.370 nan 0.000 0.521 194 G N 0.863 109.636 108.800 -0.046 0.000 2.598 194 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.269 194 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.269 194 G C 0.884 175.774 174.900 -0.018 0.000 1.289 194 G CA 0.084 45.153 45.100 -0.052 0.000 0.926 194 G HN 0.322 nan 8.290 nan 0.000 0.567 195 H N 0.612 119.728 119.070 0.077 0.000 2.421 195 H HA -0.045 4.510 4.556 -0.002 0.000 0.298 195 H C 2.678 178.029 175.328 0.039 0.000 1.087 195 H CA 1.716 57.801 56.048 0.061 0.000 1.330 195 H CB 0.018 29.799 29.762 0.031 0.000 1.388 195 H HN 0.535 nan 8.280 nan 0.000 0.526 196 E N 0.214 120.480 120.200 0.110 0.000 2.051 196 E HA -0.093 4.256 4.350 -0.002 0.000 0.192 196 E C 2.548 179.126 176.600 -0.037 0.000 0.991 196 E CA 0.896 57.309 56.400 0.021 0.000 0.799 196 E CB -0.483 29.200 29.700 -0.027 0.000 0.748 196 E HN 0.530 nan 8.360 nan 0.000 0.449 197 G N 1.404 110.177 108.800 -0.045 0.000 2.422 197 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 197 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 197 G C 1.703 176.693 174.900 0.151 0.000 1.146 197 G CA 0.523 45.579 45.100 -0.072 0.000 0.769 197 G HN 0.224 nan 8.290 nan 0.000 0.547 198 L N -0.162 121.185 121.223 0.207 0.000 2.056 198 L HA 0.024 4.362 4.340 -0.002 0.000 0.207 198 L C 3.114 180.081 176.870 0.162 0.000 1.078 198 L CA 1.076 56.044 54.840 0.213 0.000 0.749 198 L CB -0.158 41.951 42.059 0.083 0.000 0.901 198 L HN 0.126 nan 8.230 nan 0.000 0.433 199 R N -0.230 120.344 120.500 0.123 0.000 2.096 199 R HA -0.170 4.169 4.340 -0.002 0.000 0.235 199 R C 2.244 178.623 176.300 0.132 0.000 1.127 199 R CA 1.524 57.689 56.100 0.108 0.000 0.968 199 R CB -0.156 30.188 30.300 0.074 0.000 0.861 199 R HN 0.391 nan 8.270 nan 0.000 0.440 200 K N 0.058 120.530 120.400 0.119 0.000 2.148 200 K HA -0.052 4.267 4.320 -0.002 0.000 0.204 200 K C 1.783 178.606 176.600 0.373 0.000 1.050 200 K CA 0.930 57.324 56.287 0.178 0.000 0.942 200 K CB -0.032 32.443 32.500 -0.043 0.000 0.724 200 K HN 0.098 nan 8.250 nan 0.000 0.446 201 N N 0.613 119.553 118.700 0.401 0.000 2.142 201 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 201 N C 1.828 177.575 175.510 0.395 0.000 1.023 201 N CA 0.987 54.295 53.050 0.430 0.000 0.852 201 N CB -0.243 38.491 38.487 0.411 0.000 0.998 201 N HN -0.064 nan 8.380 nan 0.000 0.424 202 V N 1.255 121.342 119.914 0.290 0.000 2.295 202 V HA -0.191 3.927 4.120 -0.002 0.000 0.246 202 V C 2.339 178.554 176.094 0.201 0.000 1.049 202 V CA 1.644 64.082 62.300 0.230 0.000 1.024 202 V CB -0.497 31.421 31.823 0.159 0.000 0.648 202 V HN 0.244 nan 8.190 nan 0.000 0.447 203 E N -0.010 120.306 120.200 0.194 0.000 2.110 203 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 203 E C 1.867 178.558 176.600 0.152 0.000 0.988 203 E CA 1.379 57.866 56.400 0.144 0.000 0.804 203 E CB -0.425 29.355 29.700 0.132 0.000 0.745 203 E HN 0.552 nan 8.360 nan 0.000 0.458 204 F N 0.479 120.485 119.950 0.094 0.000 2.102 204 F HA -0.128 4.397 4.527 -0.002 0.000 0.298 204 F C 1.715 177.541 175.800 0.043 0.000 1.105 204 F CA 1.519 59.554 58.000 0.059 0.000 1.239 204 F CB -0.206 38.876 39.000 0.138 0.000 0.991 204 F HN 0.034 nan 8.300 nan 0.000 0.474 205 L N -0.113 121.190 121.223 0.134 0.000 2.109 205 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 205 L C 2.695 179.541 176.870 -0.039 0.000 1.086 205 L CA 1.297 56.152 54.840 0.024 0.000 0.760 205 L CB -0.721 41.426 42.059 0.146 0.000 0.910 205 L HN 0.108 nan 8.230 nan 0.000 0.437 206 R N 0.893 121.391 120.500 -0.002 0.000 2.081 206 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 206 R C 2.269 178.522 176.300 -0.078 0.000 1.131 206 R CA 1.445 57.535 56.100 -0.017 0.000 0.960 206 R CB 0.015 30.324 30.300 0.015 0.000 0.856 206 R HN 0.275 nan 8.270 nan 0.000 0.436 207 K N -1.039 119.269 120.400 -0.154 0.000 2.063 207 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 207 K C 1.995 178.434 176.600 -0.269 0.000 1.048 207 K CA 1.940 58.090 56.287 -0.227 0.000 0.928 207 K CB -0.240 32.075 32.500 -0.310 0.000 0.713 207 K HN 0.456 nan 8.250 nan 0.000 0.442 208 H N -0.393 118.523 119.070 -0.258 0.000 2.357 208 H HA -0.066 4.488 4.556 -0.002 0.000 0.301 208 H C 2.225 177.459 175.328 -0.157 0.000 1.082 208 H CA 1.260 57.157 56.048 -0.253 0.000 1.342 208 H CB 0.162 29.706 29.762 -0.363 0.000 1.389 208 H HN -0.019 nan 8.280 nan 0.000 0.511 209 R N 1.653 122.146 120.500 -0.012 0.000 2.081 209 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 209 R C 1.686 177.975 176.300 -0.018 0.000 1.131 209 R CA 1.786 57.876 56.100 -0.016 0.000 0.960 209 R CB -0.269 30.018 30.300 -0.023 0.000 0.856 209 R HN 0.448 nan 8.270 nan 0.000 0.436 210 E N -0.420 119.758 120.200 -0.036 0.000 2.204 210 E HA -0.091 4.258 4.350 -0.002 0.000 0.194 210 E C 1.783 178.356 176.600 -0.044 0.000 0.989 210 E CA 1.034 57.412 56.400 -0.037 0.000 0.824 210 E CB -0.089 29.585 29.700 -0.043 0.000 0.756 210 E HN 0.504 nan 8.360 nan 0.000 0.477 211 A N 1.231 124.018 122.820 -0.055 0.000 1.970 211 A HA -0.078 4.241 4.320 -0.002 0.000 0.216 211 A C 2.396 179.938 177.584 -0.071 0.000 1.170 211 A CA 1.167 53.166 52.037 -0.064 0.000 0.645 211 A CB -0.252 18.706 19.000 -0.071 0.000 0.816 211 A HN 0.216 nan 8.150 nan 0.000 0.447 212 V N -4.000 115.881 119.914 -0.055 0.000 3.590 212 V HA 0.548 4.667 4.120 -0.002 0.000 0.265 212 V C 1.027 177.104 176.094 -0.029 0.000 1.239 212 V CA 0.383 62.630 62.300 -0.089 0.000 1.117 212 V CB -1.128 30.676 31.823 -0.032 0.000 0.818 212 V HN 1.638 nan 8.190 nan 0.000 0.451 213 G N 1.153 109.950 108.800 -0.005 0.000 2.663 213 G HA2 -0.078 3.880 3.960 -0.002 0.000 0.686 213 G HA3 -0.078 3.880 3.960 -0.002 0.000 0.686 213 G C -1.561 173.359 174.900 0.034 0.000 1.288 213 G CA -0.144 44.962 45.100 0.010 0.000 0.836 213 G HN 0.270 nan 8.290 nan 0.000 0.584 214 P HA 0.074 nan 4.420 nan 0.000 0.229 214 P C 0.494 177.812 177.300 0.030 0.000 1.160 214 P CA 1.516 64.629 63.100 0.021 0.000 0.777 214 P CB 0.250 31.958 31.700 0.014 0.000 0.814 215 D N -1.149 119.284 120.400 0.055 0.000 2.380 215 D HA 0.028 4.667 4.640 -0.002 0.000 0.212 215 D C 0.463 176.817 176.300 0.090 0.000 1.021 215 D CA -0.084 53.952 54.000 0.060 0.000 0.884 215 D CB -0.428 40.409 40.800 0.061 0.000 1.001 215 D HN 0.111 nan 8.370 nan 0.000 0.506 216 F N 3.062 122.992 119.950 -0.033 0.000 2.541 216 F HA 0.185 4.711 4.527 -0.002 0.000 0.378 216 F C -2.086 173.663 175.800 -0.085 0.000 1.068 216 F CA -2.134 55.840 58.000 -0.043 0.000 1.199 216 F CB 0.547 39.511 39.000 -0.060 0.000 1.091 216 F HN -0.278 nan 8.300 nan 0.000 0.555 217 P HA 0.155 nan 4.420 nan 0.000 0.264 217 P C -0.356 176.529 177.300 -0.691 0.000 1.193 217 P CA 0.562 63.342 63.100 -0.535 0.000 0.763 217 P CB 0.541 32.005 31.700 -0.394 0.000 0.810 221 D N 2.846 123.304 120.400 0.096 0.000 2.232 221 D HA 0.347 4.986 4.640 -0.002 0.000 0.242 221 D C 0.351 176.831 176.300 0.301 0.000 1.093 221 D CA -0.163 53.988 54.000 0.253 0.000 0.845 221 D CB 1.972 42.933 40.800 0.269 0.000 1.124 221 D HN 0.694 nan 8.370 nan 0.000 0.467 222 C N 3.989 123.510 119.300 0.368 0.000 2.974 222 C HA 0.146 4.604 4.460 -0.002 0.000 0.282 222 C C 0.471 175.675 174.990 0.356 0.000 1.292 222 C CA -0.662 58.567 59.018 0.351 0.000 1.710 222 C CB -2.113 25.858 27.740 0.385 0.000 2.036 222 C HN 0.786 nan 8.230 nan 0.000 0.629 226 L N 1.969 123.183 121.223 -0.016 0.000 2.805 226 L HA 0.737 5.076 4.340 -0.002 0.000 0.242 226 L C 0.159 176.997 176.870 -0.054 0.000 1.180 226 L CA -1.012 53.809 54.840 -0.032 0.000 1.001 226 L CB 0.236 42.370 42.059 0.126 0.000 1.864 226 L HN 0.511 nan 8.230 nan 0.000 0.551 227 N N -3.095 115.594 118.700 -0.018 0.000 2.853 227 N HA 0.310 5.049 4.740 -0.002 0.000 0.258 227 N C -0.031 175.449 175.510 -0.051 0.000 1.444 227 N CA -0.898 52.118 53.050 -0.057 0.000 0.837 227 N CB 1.197 39.649 38.487 -0.058 0.000 1.489 227 N HN 0.117 nan 8.380 nan 0.000 0.529 228 V N 0.257 120.108 119.914 -0.106 0.000 2.233 228 V HA -0.249 3.870 4.120 -0.002 0.000 0.247 228 V C 2.075 178.126 176.094 -0.071 0.000 1.050 228 V CA 2.515 64.737 62.300 -0.131 0.000 1.010 228 V CB -1.056 30.679 31.823 -0.147 0.000 0.637 228 V HN 0.789 nan 8.190 nan 0.000 0.444 229 S N -1.391 114.288 115.700 -0.035 0.000 2.359 229 S HA -0.262 4.207 4.470 -0.002 0.000 0.224 229 S C 1.861 176.465 174.600 0.007 0.000 1.035 229 S CA 2.135 60.326 58.200 -0.015 0.000 1.018 229 S CB -0.522 62.678 63.200 -0.000 0.000 0.876 229 S HN 0.658 nan 8.310 nan 0.000 0.448 230 Y N 2.382 122.640 120.300 -0.070 0.000 2.181 230 Y HA -0.194 4.355 4.550 -0.002 0.000 0.288 230 Y C 2.677 178.541 175.900 -0.059 0.000 1.146 230 Y CA 1.826 59.889 58.100 -0.061 0.000 1.164 230 Y CB -0.863 37.560 38.460 -0.062 0.000 0.982 230 Y HN 0.181 nan 8.280 nan 0.000 0.515 231 T N 1.094 115.684 114.554 0.059 0.000 2.684 231 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 231 T C 1.975 176.594 174.700 -0.135 0.000 1.036 231 T CA 2.062 64.135 62.100 -0.046 0.000 1.148 231 T CB -0.494 68.350 68.868 -0.040 0.000 0.863 231 T HN 0.343 nan 8.240 nan 0.000 0.436 232 I N 0.701 121.238 120.570 -0.056 0.000 2.208 232 I HA -0.178 3.991 4.170 -0.002 0.000 0.245 232 I C 2.746 178.902 176.117 0.064 0.000 1.097 232 I CA 1.436 62.778 61.300 0.070 0.000 1.363 232 I CB -0.336 37.659 38.000 -0.008 0.000 1.051 232 I HN 0.348 nan 8.210 nan 0.000 0.413 233 E N 0.838 120.983 120.200 -0.091 0.000 2.072 233 E HA -0.241 4.108 4.350 -0.002 0.000 0.190 233 E C 2.200 178.683 176.600 -0.194 0.000 0.982 233 E CA 0.898 57.225 56.400 -0.120 0.000 0.803 233 E CB 0.063 29.663 29.700 -0.167 0.000 0.755 233 E HN 0.272 nan 8.360 nan 0.000 0.453 234 L N 0.536 121.542 121.223 -0.363 0.000 2.017 234 L HA -0.152 4.187 4.340 -0.002 0.000 0.208 234 L C 2.242 178.919 176.870 -0.321 0.000 1.073 234 L CA 1.450 56.085 54.840 -0.341 0.000 0.745 234 L CB -0.615 41.212 42.059 -0.386 0.000 0.894 234 L HN 0.020 nan 8.230 nan 0.000 0.432 235 V N 0.107 119.691 119.914 -0.549 0.000 2.332 235 V HA -0.333 3.786 4.120 -0.002 0.000 0.248 235 V C 2.674 178.549 176.094 -0.366 0.000 1.055 235 V CA 2.181 64.050 62.300 -0.719 0.000 1.038 235 V CB -0.795 30.423 31.823 -1.009 0.000 0.651 235 V HN 0.566 nan 8.190 nan 0.000 0.450 236 K N 0.456 120.744 120.400 -0.186 0.000 2.057 236 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 236 K C 2.090 178.706 176.600 0.027 0.000 1.049 236 K CA 1.629 57.946 56.287 0.051 0.000 0.931 236 K CB -0.338 32.265 32.500 0.170 0.000 0.714 236 K HN 0.433 nan 8.250 nan 0.000 0.440 237 A N 0.076 122.897 122.820 0.001 0.000 2.067 237 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 237 A C 1.808 179.434 177.584 0.071 0.000 1.158 237 A CA 1.260 53.317 52.037 0.034 0.000 0.661 237 A CB -0.367 18.647 19.000 0.024 0.000 0.801 237 A HN 0.530 nan 8.150 nan 0.000 0.452 238 C N -0.532 118.825 119.300 0.095 0.000 2.974 238 C HA 0.355 4.814 4.460 -0.002 0.000 0.282 238 C C 2.094 177.174 174.990 0.150 0.000 1.292 238 C CA -0.505 58.617 59.018 0.173 0.000 1.710 238 C CB -1.531 26.430 27.740 0.368 0.000 2.036 238 C HN 0.613 nan 8.230 nan 0.000 0.629 239 L N 2.059 123.339 121.223 0.096 0.000 2.129 239 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 239 L C 2.433 179.349 176.870 0.077 0.000 1.087 239 L CA 1.904 56.796 54.840 0.086 0.000 0.757 239 L CB -0.482 41.622 42.059 0.075 0.000 0.896 239 L HN 0.538 nan 8.230 nan 0.000 0.434 240 D N -0.085 120.356 120.400 0.067 0.000 2.363 240 D HA -0.125 4.514 4.640 -0.002 0.000 0.220 240 D C 1.829 178.155 176.300 0.043 0.000 0.994 240 D CA 0.620 54.650 54.000 0.050 0.000 0.890 240 D CB -0.124 40.702 40.800 0.043 0.000 0.906 240 D HN 0.386 nan 8.370 nan 0.000 0.530 241 L N -0.147 121.109 121.223 0.054 0.000 2.558 241 L HA 0.047 4.386 4.340 -0.002 0.000 0.225 241 L C 0.905 177.778 176.870 0.004 0.000 1.128 241 L CA -0.107 54.752 54.840 0.030 0.000 0.868 241 L CB -0.740 41.345 42.059 0.042 0.000 1.006 241 L HN 0.030 nan 8.230 nan 0.000 0.454 242 N N 1.934 120.646 118.700 0.020 0.000 2.714 242 N HA -0.201 4.538 4.740 -0.002 0.000 0.253 242 N C -0.162 175.313 175.510 -0.058 0.000 1.024 242 N CA 0.127 53.176 53.050 -0.001 0.000 0.726 242 N CB -0.440 38.042 38.487 -0.008 0.000 0.908 242 N HN 0.097 nan 8.380 nan 0.000 0.542 243 I N 1.826 122.356 120.570 -0.067 0.000 2.618 243 I HA -0.059 4.110 4.170 -0.002 0.000 0.284 243 I C 2.085 178.070 176.117 -0.220 0.000 1.146 243 I CA 0.355 61.508 61.300 -0.246 0.000 1.425 243 I CB 0.242 37.985 38.000 -0.430 0.000 1.383 243 I HN 0.388 nan 8.210 nan 0.000 0.562 244 N N 5.308 123.817 118.700 -0.317 0.000 2.058 244 N HA -0.118 4.621 4.740 -0.002 0.000 0.191 244 N C -0.323 175.164 175.510 -0.038 0.000 1.037 244 N CA 1.144 54.073 53.050 -0.202 0.000 0.848 244 N CB 0.317 38.593 38.487 -0.353 0.000 1.021 244 N HN 0.691 nan 8.380 nan 0.000 0.422 245 W N -1.040 120.082 121.300 -0.296 0.000 3.248 245 W HA 0.476 5.135 4.660 -0.002 0.000 0.311 245 W C -2.491 173.814 176.519 -0.357 0.000 1.258 245 W CA -1.432 55.765 57.345 -0.246 0.000 1.191 245 W CB -0.377 29.012 29.460 -0.118 0.000 1.389 245 W HN -0.160 nan 8.180 nan 0.000 0.561 246 W N 3.010 124.412 121.300 0.171 0.000 2.329 246 W HA 0.527 5.186 4.660 -0.002 0.000 0.312 246 W C -0.080 176.717 176.519 0.462 0.000 1.054 246 W CA -0.604 56.884 57.345 0.237 0.000 1.245 246 W CB 1.702 31.256 29.460 0.157 0.000 1.255 246 W HN 0.461 nan 8.180 nan 0.000 0.436 247 E N 2.065 122.642 120.200 0.629 0.000 2.175 247 E HA 0.103 4.451 4.350 -0.002 0.000 0.278 247 E C 0.167 177.054 176.600 0.478 0.000 0.969 247 E CA -0.416 56.306 56.400 0.537 0.000 0.796 247 E CB 0.806 30.840 29.700 0.556 0.000 1.104 247 E HN 0.576 nan 8.360 nan 0.000 0.395 248 E N 2.879 123.334 120.200 0.425 0.000 2.199 248 E HA -0.315 4.034 4.350 -0.002 0.000 0.208 248 E C 0.108 176.947 176.600 0.398 0.000 1.310 248 E CA 0.135 56.774 56.400 0.397 0.000 0.709 248 E CB -1.252 28.645 29.700 0.329 0.000 1.127 248 E HN 0.703 nan 8.360 nan 0.000 0.354 249 C N -0.143 119.456 119.300 0.498 0.000 2.425 249 C HA -0.027 4.432 4.460 -0.002 0.000 0.277 249 C C 1.395 176.485 174.990 0.166 0.000 1.280 249 C CA 0.344 59.579 59.018 0.361 0.000 1.744 249 C CB -0.518 27.451 27.740 0.383 0.000 1.989 249 C HN 0.380 nan 8.230 nan 0.000 0.491 250 L N 0.008 121.302 121.223 0.118 0.000 2.331 250 L HA 0.367 4.706 4.340 -0.002 0.000 0.268 250 L C 0.521 177.404 176.870 0.020 0.000 1.015 250 L CA -0.135 54.681 54.840 -0.039 0.000 0.807 250 L CB 0.760 42.651 42.059 -0.281 0.000 1.293 250 L HN 0.010 nan 8.230 nan 0.000 0.451 251 S N 0.319 115.994 115.700 -0.041 0.000 2.572 251 S HA 0.151 4.620 4.470 -0.002 0.000 0.279 251 S C -1.738 172.868 174.600 0.009 0.000 1.341 251 S CA -0.859 57.314 58.200 -0.044 0.000 1.043 251 S CB 0.862 64.020 63.200 -0.069 0.000 0.887 251 S HN 0.374 nan 8.310 nan 0.000 0.516 252 P HA -0.004 nan 4.420 nan 0.000 0.225 252 P C 0.368 177.694 177.300 0.043 0.000 1.148 252 P CA 0.745 63.881 63.100 0.060 0.000 0.779 252 P CB 0.074 31.821 31.700 0.079 0.000 0.780 253 D N -1.192 119.218 120.400 0.016 0.000 2.347 253 D HA -0.071 4.567 4.640 -0.002 0.000 0.215 253 D C 0.409 176.709 176.300 -0.000 0.000 0.976 253 D CA 1.061 55.067 54.000 0.010 0.000 0.884 253 D CB -0.083 40.713 40.800 -0.006 0.000 0.915 253 D HN 0.177 nan 8.370 nan 0.000 0.526 254 D N -0.680 119.715 120.400 -0.008 0.000 2.957 254 D HA 0.086 4.725 4.640 -0.002 0.000 0.352 254 D C 0.773 177.057 176.300 -0.026 0.000 1.352 254 D CA -0.057 53.921 54.000 -0.035 0.000 0.831 254 D CB 0.144 40.894 40.800 -0.084 0.000 1.147 254 D HN -0.295 nan 8.370 nan 0.000 0.467 255 T N -0.563 114.034 114.554 0.071 0.000 2.929 255 T HA -0.113 4.236 4.350 -0.002 0.000 0.271 255 T C 1.123 175.927 174.700 0.173 0.000 1.085 255 T CA 0.804 63.039 62.100 0.226 0.000 1.125 255 T CB 0.044 69.025 68.868 0.189 0.000 0.874 255 T HN 0.255 nan 8.240 nan 0.000 0.494 256 D N 1.205 121.637 120.400 0.052 0.000 2.263 256 D HA -0.042 4.597 4.640 -0.002 0.000 0.208 256 D C 2.267 178.552 176.300 -0.025 0.000 0.971 256 D CA 0.819 54.833 54.000 0.025 0.000 0.867 256 D CB -0.582 40.218 40.800 -0.000 0.000 0.929 256 D HN 0.498 nan 8.370 nan 0.000 0.492 257 G N -0.202 108.526 108.800 -0.120 0.000 2.498 257 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.219 257 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.219 257 G C 1.198 175.906 174.900 -0.320 0.000 1.119 257 G CA -0.032 44.922 45.100 -0.243 0.000 0.766 257 G HN 0.194 nan 8.290 nan 0.000 0.552 258 F N 1.511 121.405 119.950 -0.093 0.000 2.451 258 F HA 0.137 4.663 4.527 -0.002 0.000 0.299 258 F C 2.788 178.518 175.800 -0.117 0.000 1.101 258 F CA 0.453 58.370 58.000 -0.138 0.000 1.436 258 F CB -0.071 38.875 39.000 -0.090 0.000 1.074 258 F HN 0.230 nan 8.300 nan 0.000 0.553 259 A N 0.104 122.957 122.820 0.055 0.000 1.930 259 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 259 A C 2.207 179.777 177.584 -0.023 0.000 1.175 259 A CA 1.287 53.338 52.037 0.024 0.000 0.627 259 A CB -0.884 18.123 19.000 0.012 0.000 0.815 259 A HN 0.382 nan 8.150 nan 0.000 0.443 260 L N -0.706 120.476 121.223 -0.068 0.000 2.072 260 L HA -0.100 4.239 4.340 -0.002 0.000 0.205 260 L C 2.432 179.231 176.870 -0.119 0.000 1.079 260 L CA 0.982 55.768 54.840 -0.091 0.000 0.752 260 L CB -0.497 41.496 42.059 -0.110 0.000 0.906 260 L HN 0.335 nan 8.230 nan 0.000 0.436 261 I N -0.336 120.127 120.570 -0.179 0.000 2.226 261 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 261 I C 2.531 178.569 176.117 -0.132 0.000 1.100 261 I CA 1.090 62.245 61.300 -0.242 0.000 1.374 261 I CB -0.283 37.406 38.000 -0.519 0.000 1.057 261 I HN 0.188 nan 8.210 nan 0.000 0.413 262 K N 0.606 120.972 120.400 -0.056 0.000 2.211 262 K HA -0.164 4.155 4.320 -0.002 0.000 0.203 262 K C 2.075 178.701 176.600 0.043 0.000 1.050 262 K CA 0.980 57.307 56.287 0.068 0.000 0.945 262 K CB -0.398 32.160 32.500 0.098 0.000 0.732 262 K HN 0.322 nan 8.250 nan 0.000 0.451 263 R N 0.571 121.064 120.500 -0.011 0.000 2.096 263 R HA -0.088 4.250 4.340 -0.002 0.000 0.235 263 R C 2.035 178.298 176.300 -0.062 0.000 1.127 263 R CA 1.442 57.526 56.100 -0.026 0.000 0.968 263 R CB -0.080 30.195 30.300 -0.040 0.000 0.861 263 R HN 0.121 nan 8.270 nan 0.000 0.440 264 A N -0.115 122.630 122.820 -0.124 0.000 1.898 264 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 264 A C 0.509 177.847 177.584 -0.409 0.000 1.183 264 A CA 0.832 52.692 52.037 -0.296 0.000 0.622 264 A CB -0.006 18.758 19.000 -0.393 0.000 0.824 264 A HN 0.415 nan 8.150 nan 0.000 0.444 265 H N -0.802 118.318 119.070 0.084 0.000 2.336 265 H HA 0.212 4.767 4.556 -0.002 0.000 0.230 265 H C -2.094 173.368 175.328 0.224 0.000 1.426 265 H CA -1.492 54.658 56.048 0.169 0.000 1.359 265 H CB 0.509 30.433 29.762 0.270 0.000 1.555 265 H HN 0.398 nan 8.280 nan 0.000 0.512 266 P HA -0.095 nan 4.420 nan 0.000 0.226 266 P C 1.257 178.670 177.300 0.188 0.000 1.153 266 P CA 1.000 64.212 63.100 0.187 0.000 0.777 266 P CB 0.069 31.836 31.700 0.110 0.000 0.794 267 T N -3.540 111.128 114.554 0.191 0.000 3.122 267 T HA 0.245 4.594 4.350 -0.002 0.000 0.250 267 T C 0.475 175.266 174.700 0.152 0.000 1.067 267 T CA -0.301 61.889 62.100 0.149 0.000 0.966 267 T CB -0.509 68.431 68.868 0.121 0.000 1.002 267 T HN -0.207 nan 8.240 nan 0.000 0.542 268 V N 1.447 121.482 119.914 0.202 0.000 2.581 268 V HA 0.427 4.546 4.120 -0.002 0.000 0.303 268 V C -0.053 176.045 176.094 0.006 0.000 1.041 268 V CA -1.268 61.090 62.300 0.095 0.000 0.907 268 V CB 1.955 33.810 31.823 0.053 0.000 0.994 268 V HN 0.279 nan 8.190 nan 0.000 0.442 269 K N 3.362 123.718 120.400 -0.073 0.000 2.205 269 K HA 0.600 4.919 4.320 -0.002 0.000 0.279 269 K C -1.399 175.036 176.600 -0.276 0.000 1.027 269 K CA -0.007 56.260 56.287 -0.033 0.000 0.932 269 K CB 0.843 33.409 32.500 0.110 0.000 1.032 269 K HN 0.430 nan 8.250 nan 0.000 0.466 270 F N 0.243 120.301 119.950 0.180 0.000 2.565 270 F HA 0.333 4.859 4.527 -0.002 0.000 0.313 270 F C 0.476 176.213 175.800 -0.106 0.000 1.091 270 F CA -0.650 57.443 58.000 0.155 0.000 0.915 270 F CB 2.307 41.412 39.000 0.176 0.000 1.208 270 F HN 0.517 nan 8.300 nan 0.000 0.453 271 T N -1.463 113.122 114.554 0.053 0.000 2.865 271 T HA 0.879 5.228 4.350 -0.002 0.000 0.294 271 T C -0.714 173.952 174.700 -0.057 0.000 1.119 271 T CA -0.633 61.375 62.100 -0.152 0.000 1.007 271 T CB 2.167 70.809 68.868 -0.377 0.000 1.225 271 T HN 0.858 nan 8.240 nan 0.000 0.515 272 T N -1.920 112.595 114.554 -0.065 0.000 2.652 272 T HA 0.568 4.917 4.350 -0.002 0.000 0.303 272 T C 0.327 175.064 174.700 0.062 0.000 1.738 272 T CA 0.573 62.699 62.100 0.043 0.000 0.969 272 T CB 0.603 69.494 68.868 0.038 0.000 1.778 272 T HN 2.253 nan 8.240 nan 0.000 0.494 273 G N 0.886 109.740 108.800 0.089 0.000 2.367 273 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.181 273 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.181 273 G C 0.684 175.662 174.900 0.130 0.000 1.000 273 G CA 1.114 46.290 45.100 0.128 0.000 0.693 273 G HN 1.032 nan 8.290 nan 0.000 0.480 274 E N 0.087 120.303 120.200 0.026 0.000 2.268 274 E HA -0.072 4.277 4.350 -0.002 0.000 0.195 274 E C 1.129 177.580 176.600 -0.249 0.000 0.995 274 E CA 1.225 57.530 56.400 -0.158 0.000 0.836 274 E CB -0.312 29.168 29.700 -0.367 0.000 0.763 274 E HN 0.666 nan 8.360 nan 0.000 0.491 275 H N -0.122 118.968 119.070 0.033 0.000 2.472 275 H HA 0.348 4.903 4.556 -0.002 0.000 0.287 275 H C -0.781 174.362 175.328 -0.308 0.000 1.112 275 H CA -0.425 55.588 56.048 -0.058 0.000 1.021 275 H CB 0.502 30.288 29.762 0.039 0.000 1.635 275 H HN 0.044 nan 8.280 nan 0.000 0.559 276 E N 0.603 120.538 120.200 -0.442 0.000 2.244 276 E HA 0.395 4.744 4.350 -0.002 0.000 0.266 276 E C -1.454 174.742 176.600 -0.673 0.000 0.914 276 E CA -0.963 55.105 56.400 -0.554 0.000 0.794 276 E CB 1.167 30.362 29.700 -0.841 0.000 1.210 276 E HN 0.176 nan 8.360 nan 0.000 0.414 277 Y N 1.097 121.435 120.300 0.062 0.000 2.553 277 Y HA 0.497 5.046 4.550 -0.002 0.000 0.347 277 Y C 0.054 176.152 175.900 0.329 0.000 1.019 277 Y CA -0.461 57.830 58.100 0.318 0.000 1.032 277 Y CB 1.986 40.628 38.460 0.304 0.000 1.284 277 Y HN 0.776 nan 8.280 nan 0.000 0.466 278 S N 0.647 116.669 115.700 0.537 0.000 3.662 278 S HA -0.229 4.240 4.470 -0.002 0.000 0.787 278 S C 0.733 175.491 174.600 0.263 0.000 1.315 278 S CA 0.508 58.909 58.200 0.335 0.000 1.186 278 S CB -0.312 63.085 63.200 0.328 0.000 0.500 278 S HN 1.097 nan 8.310 nan 0.000 0.528 279 R N 0.768 121.253 120.500 -0.026 0.000 2.152 279 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 279 R C 1.666 177.876 176.300 -0.150 0.000 1.117 279 R CA 2.014 58.027 56.100 -0.145 0.000 0.981 279 R CB -0.732 29.346 30.300 -0.370 0.000 0.870 279 R HN 0.779 nan 8.270 nan 0.000 0.451 280 Y N 1.246 121.611 120.300 0.108 0.000 2.337 280 Y HA 0.158 4.707 4.550 -0.002 0.000 0.293 280 Y C 2.765 178.720 175.900 0.093 0.000 1.123 280 Y CA 1.136 59.296 58.100 0.099 0.000 1.201 280 Y CB -0.524 38.000 38.460 0.107 0.000 1.011 280 Y HN 0.227 nan 8.280 nan 0.000 0.545 281 G N -0.854 108.086 108.800 0.234 0.000 2.394 281 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.215 281 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.215 281 G C 1.288 176.117 174.900 -0.119 0.000 1.165 281 G CA 0.504 45.638 45.100 0.056 0.000 0.784 281 G HN 0.321 nan 8.290 nan 0.000 0.535 282 F N 1.629 121.607 119.950 0.047 0.000 2.407 282 F HA 0.074 4.600 4.527 -0.002 0.000 0.299 282 F C 2.803 178.598 175.800 -0.007 0.000 1.097 282 F CA 1.081 59.082 58.000 0.002 0.000 1.422 282 F CB -0.008 38.973 39.000 -0.032 0.000 1.067 282 F HN 0.118 nan 8.300 nan 0.000 0.539 283 R N 0.607 121.185 120.500 0.130 0.000 2.127 283 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 283 R C 1.675 177.996 176.300 0.034 0.000 1.134 283 R CA 1.278 57.422 56.100 0.073 0.000 0.975 283 R CB -0.579 29.761 30.300 0.067 0.000 0.865 283 R HN 0.069 nan 8.270 nan 0.000 0.447 284 K N 0.771 121.190 120.400 0.031 0.000 2.148 284 K HA -0.059 4.260 4.320 -0.002 0.000 0.204 284 K C 1.974 178.569 176.600 -0.007 0.000 1.050 284 K CA 0.825 57.118 56.287 0.010 0.000 0.942 284 K CB -0.211 32.297 32.500 0.014 0.000 0.724 284 K HN 0.210 nan 8.250 nan 0.000 0.446 285 L N 0.298 121.514 121.223 -0.012 0.000 2.291 285 L HA -0.069 4.270 4.340 -0.002 0.000 0.214 285 L C 2.174 179.028 176.870 -0.026 0.000 1.120 285 L CA 0.866 55.695 54.840 -0.018 0.000 0.799 285 L CB -0.388 41.668 42.059 -0.004 0.000 0.925 285 L HN -0.161 nan 8.230 nan 0.000 0.446 286 V N -1.464 118.434 119.914 -0.027 0.000 2.725 286 V HA -0.044 4.075 4.120 -0.002 0.000 0.247 286 V C 0.871 176.849 176.094 -0.194 0.000 1.058 286 V CA 0.184 62.426 62.300 -0.095 0.000 1.080 286 V CB -0.337 31.440 31.823 -0.077 0.000 0.713 286 V HN 0.354 nan 8.190 nan 0.000 0.465 287 E N 0.466 120.575 120.200 -0.151 0.000 2.480 287 E HA 0.294 4.643 4.350 -0.002 0.000 0.258 287 E C 1.304 177.840 176.600 -0.108 0.000 0.984 287 E CA 0.802 57.108 56.400 -0.156 0.000 0.930 287 E CB 0.284 29.939 29.700 -0.075 0.000 0.936 287 E HN 0.431 nan 8.360 nan 0.000 0.466 288 G N 3.905 112.635 108.800 -0.117 0.000 2.253 288 G HA2 -0.436 3.523 3.960 -0.002 0.000 0.251 288 G HA3 -0.436 3.523 3.960 -0.002 0.000 0.251 288 G C 0.427 175.298 174.900 -0.048 0.000 0.998 288 G CA 0.116 45.182 45.100 -0.056 0.000 0.621 288 G HN 0.644 nan 8.290 nan 0.000 0.524 289 R N -0.832 119.619 120.500 -0.082 0.000 3.264 289 R HA -0.172 4.167 4.340 -0.002 0.000 0.251 289 R C 0.536 176.834 176.300 -0.003 0.000 0.971 289 R CA 0.774 56.844 56.100 -0.050 0.000 0.658 289 R CB -1.762 28.519 30.300 -0.033 0.000 1.095 289 R HN 0.497 nan 8.270 nan 0.000 0.443 290 N N 0.184 118.884 118.700 -0.000 0.000 2.280 290 N HA 0.126 4.864 4.740 -0.002 0.000 0.192 290 N C -0.055 175.455 175.510 0.000 0.000 1.109 290 N CA 0.483 53.558 53.050 0.041 0.000 0.855 290 N CB 0.533 39.070 38.487 0.084 0.000 0.974 290 N HN 0.299 nan 8.380 nan 0.000 0.482 291 L N 0.333 121.516 121.223 -0.065 0.000 2.356 291 L HA 0.302 4.641 4.340 -0.002 0.000 0.277 291 L C 0.268 177.095 176.870 -0.071 0.000 0.996 291 L CA -0.482 54.277 54.840 -0.134 0.000 0.822 291 L CB 2.296 44.214 42.059 -0.235 0.000 1.256 291 L HN -0.194 nan 8.230 nan 0.000 0.413 292 D N 2.797 123.165 120.400 -0.054 0.000 2.277 292 D HA 0.151 4.790 4.640 -0.002 0.000 0.208 292 D C -0.119 176.103 176.300 -0.130 0.000 0.962 292 D CA 1.197 55.162 54.000 -0.058 0.000 0.865 292 D CB 0.396 41.182 40.800 -0.024 0.000 0.939 292 D HN 0.256 nan 8.370 nan 0.000 0.510 293 I N 0.794 121.245 120.570 -0.200 0.000 2.722 293 I HA 0.272 4.441 4.170 -0.002 0.000 0.292 293 I C -1.062 174.951 176.117 -0.174 0.000 1.267 293 I CA -1.090 60.070 61.300 -0.235 0.000 1.036 293 I CB 2.590 40.336 38.000 -0.424 0.000 1.281 293 I HN -0.172 nan 8.210 nan 0.000 0.423 294 I N 2.095 122.605 120.570 -0.100 0.000 2.412 294 I HA 0.546 4.715 4.170 -0.002 0.000 0.296 294 I C -0.796 175.314 176.117 -0.011 0.000 0.987 294 I CA -0.431 60.869 61.300 -0.001 0.000 1.180 294 I CB 1.614 39.671 38.000 0.095 0.000 1.340 294 I HN 0.627 nan 8.210 nan 0.000 0.455 295 Q N 6.141 125.980 119.800 0.064 0.000 2.943 295 Q HA 0.388 4.727 4.340 -0.002 0.000 0.327 295 Q C -2.562 173.475 176.000 0.062 0.000 0.937 295 Q CA -1.775 54.058 55.803 0.049 0.000 0.914 295 Q CB 1.001 29.793 28.738 0.091 0.000 1.339 295 Q HN 0.527 nan 8.270 nan 0.000 0.417 296 P HA -0.028 nan 4.420 nan 0.000 0.274 296 P C -0.654 176.565 177.300 -0.135 0.000 1.231 296 P CA -0.065 62.994 63.100 -0.067 0.000 0.790 296 P CB 1.194 32.576 31.700 -0.530 0.000 0.951 297 D N 1.668 121.967 120.400 -0.168 0.000 2.274 297 D HA 0.134 4.773 4.640 -0.002 0.000 0.239 297 D C 0.177 176.330 176.300 -0.244 0.000 1.104 297 D CA -0.516 53.280 54.000 -0.339 0.000 0.840 297 D CB 1.628 41.840 40.800 -0.980 0.000 1.100 297 D HN -0.010 nan 8.370 nan 0.000 0.477 301 L N 0.660 122.159 121.223 0.460 0.000 2.265 301 L HA 0.448 4.787 4.340 -0.002 0.000 0.215 301 L C 1.317 178.443 176.870 0.427 0.000 1.117 301 L CA 2.700 57.795 54.840 0.426 0.000 0.782 301 L CB -0.442 41.742 42.059 0.208 0.000 0.914 301 L HN 0.212 nan 8.230 nan 0.000 0.441 302 G N -1.725 107.280 108.800 0.343 0.000 3.246 302 G HA2 0.284 4.243 3.960 -0.002 0.000 0.218 302 G HA3 0.284 4.243 3.960 -0.002 0.000 0.218 302 G C 0.529 175.568 174.900 0.232 0.000 0.978 302 G CA -0.393 44.940 45.100 0.389 0.000 0.825 302 G HN 1.230 nan 8.290 nan 0.000 0.546 303 G N -0.986 107.852 108.800 0.063 0.000 2.384 303 G HA2 0.262 4.220 3.960 -0.002 0.000 0.668 303 G HA3 0.262 4.220 3.960 -0.002 0.000 0.668 303 G C 0.427 175.236 174.900 -0.152 0.000 1.280 303 G CA -0.056 45.038 45.100 -0.009 0.000 0.992 303 G HN 1.337 nan 8.290 nan 0.000 0.512 304 L N 0.193 121.342 121.223 -0.123 0.000 2.056 304 L HA 0.133 4.472 4.340 -0.002 0.000 0.207 304 L C 2.975 179.698 176.870 -0.246 0.000 1.078 304 L CA 3.510 58.185 54.840 -0.275 0.000 0.749 304 L CB -1.059 40.754 42.059 -0.410 0.000 0.901 304 L HN 0.822 nan 8.230 nan 0.000 0.433 305 T N -0.626 113.916 114.554 -0.020 0.000 2.684 305 T HA -0.246 4.103 4.350 -0.002 0.000 0.267 305 T C 1.751 176.263 174.700 -0.313 0.000 1.036 305 T CA 1.843 63.939 62.100 -0.007 0.000 1.148 305 T CB -0.194 68.719 68.868 0.075 0.000 0.863 305 T HN 0.397 nan 8.240 nan 0.000 0.436 306 E N 0.611 120.460 120.200 -0.585 0.000 2.107 306 E HA -0.030 4.319 4.350 -0.002 0.000 0.191 306 E C 1.965 178.322 176.600 -0.405 0.000 0.982 306 E CA 0.424 56.435 56.400 -0.648 0.000 0.809 306 E CB -0.453 28.751 29.700 -0.826 0.000 0.756 306 E HN 0.290 nan 8.360 nan 0.000 0.459 307 L N 0.299 121.273 121.223 -0.415 0.000 2.079 307 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 307 L C 1.948 178.596 176.870 -0.370 0.000 1.081 307 L CA 1.575 56.101 54.840 -0.522 0.000 0.752 307 L CB -0.438 41.142 42.059 -0.798 0.000 0.896 307 L HN 0.268 nan 8.230 nan 0.000 0.433 308 L N -0.804 120.295 121.223 -0.206 0.000 2.079 308 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 308 L C 2.555 179.410 176.870 -0.026 0.000 1.081 308 L CA 1.540 56.400 54.840 0.034 0.000 0.752 308 L CB -0.530 41.536 42.059 0.011 0.000 0.896 308 L HN 0.265 nan 8.230 nan 0.000 0.433 309 K N -0.711 119.620 120.400 -0.116 0.000 2.103 309 K HA -0.081 4.238 4.320 -0.002 0.000 0.204 309 K C 2.044 178.578 176.600 -0.109 0.000 1.052 309 K CA 0.869 57.090 56.287 -0.111 0.000 0.945 309 K CB -0.109 32.297 32.500 -0.156 0.000 0.722 309 K HN 0.086 nan 8.250 nan 0.000 0.443 310 V N 1.557 121.373 119.914 -0.164 0.000 2.343 310 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 310 V C 2.336 178.369 176.094 -0.102 0.000 1.051 310 V CA 2.095 64.293 62.300 -0.170 0.000 1.036 310 V CB -0.582 31.015 31.823 -0.376 0.000 0.654 310 V HN 0.346 nan 8.190 nan 0.000 0.451 311 A N -0.231 122.560 122.820 -0.048 0.000 1.969 311 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 311 A C 2.385 179.975 177.584 0.010 0.000 1.169 311 A CA 1.797 53.860 52.037 0.044 0.000 0.635 311 A CB -0.601 18.574 19.000 0.291 0.000 0.810 311 A HN 0.554 nan 8.150 nan 0.000 0.445 312 A N -0.395 122.424 122.820 -0.001 0.000 1.930 312 A HA 0.022 4.341 4.320 -0.002 0.000 0.217 312 A C 2.087 179.669 177.584 -0.003 0.000 1.175 312 A CA 1.649 53.677 52.037 -0.014 0.000 0.627 312 A CB -0.526 18.462 19.000 -0.021 0.000 0.815 312 A HN 0.684 nan 8.150 nan 0.000 0.443 313 L N -0.130 121.101 121.223 0.012 0.000 2.027 313 L HA 0.013 4.351 4.340 -0.002 0.000 0.206 313 L C 2.578 179.526 176.870 0.130 0.000 1.074 313 L CA 2.251 57.131 54.840 0.067 0.000 0.745 313 L CB -1.048 41.047 42.059 0.061 0.000 0.898 313 L HN 0.311 nan 8.230 nan 0.000 0.433 314 A N -0.316 122.553 122.820 0.082 0.000 1.933 314 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 314 A C 2.439 180.070 177.584 0.078 0.000 1.175 314 A CA 1.730 53.824 52.037 0.094 0.000 0.628 314 A CB -1.149 17.866 19.000 0.027 0.000 0.814 314 A HN 0.597 nan 8.150 nan 0.000 0.444 315 A N -0.240 122.591 122.820 0.018 0.000 2.019 315 A HA 0.200 4.519 4.320 -0.002 0.000 0.219 315 A C 2.341 179.895 177.584 -0.051 0.000 1.164 315 A CA 1.736 53.759 52.037 -0.024 0.000 0.644 315 A CB -0.778 18.193 19.000 -0.048 0.000 0.805 315 A HN 1.068 nan 8.150 nan 0.000 0.449 316 A N -2.273 120.504 122.820 -0.071 0.000 2.172 316 A HA 0.085 4.404 4.320 -0.002 0.000 0.216 316 A C 1.369 178.676 177.584 -0.461 0.000 1.154 316 A CA 1.054 52.942 52.037 -0.248 0.000 0.701 316 A CB -0.477 18.351 19.000 -0.287 0.000 0.789 316 A HN 0.593 nan 8.150 nan 0.000 0.465 317 Y N -0.702 119.586 120.300 -0.019 0.000 2.641 317 Y HA 0.180 4.729 4.550 -0.002 0.000 0.248 317 Y C 0.009 175.896 175.900 -0.022 0.000 1.170 317 Y CA -0.763 57.328 58.100 -0.015 0.000 1.201 317 Y CB 0.470 38.926 38.460 -0.008 0.000 1.232 317 Y HN 0.305 nan 8.280 nan 0.000 0.537 318 D N -0.139 120.290 120.400 0.048 0.000 2.911 318 D HA -0.153 4.486 4.640 -0.002 0.000 0.227 318 D C -0.500 175.810 176.300 0.017 0.000 1.164 318 D CA 0.568 54.576 54.000 0.012 0.000 0.782 318 D CB -1.267 39.535 40.800 0.002 0.000 1.094 318 D HN 0.046 nan 8.370 nan 0.000 0.425 319 V N 1.893 121.830 119.914 0.038 0.000 2.432 319 V HA 0.242 4.361 4.120 -0.002 0.000 0.271 319 V C -1.426 174.642 176.094 -0.043 0.000 1.046 319 V CA -1.051 61.252 62.300 0.004 0.000 0.945 319 V CB 1.400 33.237 31.823 0.024 0.000 0.992 319 V HN -0.026 nan 8.190 nan 0.000 0.471 320 P HA 0.196 nan 4.420 nan 0.000 0.275 320 P C -0.848 176.365 177.300 -0.146 0.000 1.228 320 P CA -0.080 62.933 63.100 -0.145 0.000 0.786 320 P CB 1.410 32.986 31.700 -0.206 0.000 0.927 321 V N 3.858 123.688 119.914 -0.139 0.000 2.357 321 V HA 0.229 4.348 4.120 -0.002 0.000 0.284 321 V C 0.246 176.272 176.094 -0.113 0.000 1.018 321 V CA -0.520 61.723 62.300 -0.095 0.000 0.841 321 V CB 1.856 33.678 31.823 -0.001 0.000 0.991 321 V HN 0.268 nan 8.190 nan 0.000 0.437 322 V N 7.455 127.303 119.914 -0.110 0.000 2.327 322 V HA 0.322 4.441 4.120 -0.002 0.000 0.272 322 V C -2.416 173.692 176.094 0.023 0.000 1.019 322 V CA -1.844 60.418 62.300 -0.063 0.000 0.814 322 V CB 1.530 33.320 31.823 -0.055 0.000 1.040 322 V HN 0.696 nan 8.190 nan 0.000 0.440 323 P HA -0.036 nan 4.420 nan 0.000 0.267 323 P C -0.213 177.101 177.300 0.023 0.000 1.201 323 P CA 0.188 63.280 63.100 -0.013 0.000 0.775 323 P CB 0.264 31.944 31.700 -0.033 0.000 0.854 324 H N 3.708 122.708 119.070 -0.117 0.000 2.800 324 H HA 0.297 4.852 4.556 -0.002 0.000 0.291 324 H C 0.996 176.184 175.328 -0.235 0.000 1.076 324 H CA 0.450 56.406 56.048 -0.154 0.000 1.452 324 H CB 0.091 29.714 29.762 -0.232 0.000 1.461 324 H HN 0.612 nan 8.280 nan 0.000 0.488 325 A N 4.624 127.084 122.820 -0.599 0.000 5.264 325 A HA -0.396 3.923 4.320 -0.002 0.000 0.342 325 A C 1.632 179.118 177.584 -0.164 0.000 1.706 325 A CA 3.188 54.937 52.037 -0.481 0.000 0.706 325 A CB -1.952 16.475 19.000 -0.956 0.000 1.455 325 A HN 1.477 nan 8.150 nan 0.000 0.402 326 S N -2.331 113.364 115.700 -0.008 0.000 2.596 326 S HA 0.086 4.555 4.470 -0.002 0.000 0.260 326 S C 2.150 176.693 174.600 -0.096 0.000 1.282 326 S CA 1.553 59.807 58.200 0.090 0.000 1.357 326 S CB -2.040 61.174 63.200 0.023 0.000 1.674 326 S HN 2.878 nan 8.310 nan 0.000 0.641 327 G N 1.621 110.200 108.800 -0.368 0.000 2.574 327 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.282 327 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.282 327 G C -1.306 172.710 174.900 -1.474 0.000 1.257 327 G CA 0.507 45.099 45.100 -0.848 0.000 0.956 327 G HN 0.411 nan 8.290 nan 0.000 0.560 328 P HA -0.091 nan 4.420 nan 0.000 0.217 328 P C 1.474 178.614 177.300 -0.268 0.000 1.148 328 P CA 2.020 64.823 63.100 -0.495 0.000 0.828 328 P CB -0.179 31.413 31.700 -0.181 0.000 0.783 329 Y N -0.044 120.042 120.300 -0.356 0.000 2.256 329 Y HA -0.163 4.386 4.550 -0.002 0.000 0.288 329 Y C 2.547 178.354 175.900 -0.156 0.000 1.155 329 Y CA 1.476 59.254 58.100 -0.537 0.000 1.203 329 Y CB -1.642 36.499 38.460 -0.532 0.000 0.980 329 Y HN 0.124 nan 8.280 nan 0.000 0.530 330 S N -1.912 113.772 115.700 -0.027 0.000 2.456 330 S HA -0.078 4.391 4.470 -0.002 0.000 0.224 330 S C 1.690 176.439 174.600 0.249 0.000 1.035 330 S CA 0.318 58.570 58.200 0.087 0.000 0.940 330 S CB -0.864 62.351 63.200 0.025 0.000 0.799 330 S HN 0.275 nan 8.310 nan 0.000 0.508 331 Y N 2.185 122.578 120.300 0.156 0.000 2.128 331 Y HA -0.063 4.486 4.550 -0.002 0.000 0.284 331 Y C 2.645 178.593 175.900 0.080 0.000 1.154 331 Y CA 1.102 59.257 58.100 0.092 0.000 1.149 331 Y CB -1.675 36.856 38.460 0.118 0.000 0.976 331 Y HN 0.388 nan 8.280 nan 0.000 0.505 332 H N -1.896 117.364 119.070 0.317 0.000 2.421 332 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 332 H C 1.952 177.410 175.328 0.217 0.000 1.087 332 H CA 1.687 57.906 56.048 0.285 0.000 1.330 332 H CB -0.565 29.447 29.762 0.416 0.000 1.388 332 H HN 0.281 nan 8.280 nan 0.000 0.526 333 F N 1.127 121.188 119.950 0.184 0.000 2.118 333 F HA -0.144 4.382 4.527 -0.001 0.000 0.293 333 F C 2.110 177.903 175.800 -0.011 0.000 1.102 333 F CA 0.970 58.996 58.000 0.043 0.000 1.247 333 F CB -0.060 38.934 39.000 -0.010 0.000 1.017 333 F HN -0.008 nan 8.300 nan 0.000 0.475 334 Q N 0.156 119.959 119.800 0.005 0.000 2.135 334 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 334 Q C 2.269 178.145 176.000 -0.207 0.000 0.981 334 Q CA 1.459 57.176 55.803 -0.142 0.000 0.856 334 Q CB -0.862 27.848 28.738 -0.047 0.000 0.902 334 Q HN 0.529 nan 8.270 nan 0.000 0.425 335 I N 0.575 121.044 120.570 -0.168 0.000 3.111 335 I HA -0.140 4.029 4.170 -0.002 0.000 0.272 335 I C 1.583 177.589 176.117 -0.185 0.000 1.268 335 I CA 0.859 62.035 61.300 -0.207 0.000 1.467 335 I CB 0.055 37.859 38.000 -0.327 0.000 1.087 335 I HN 0.107 nan 8.210 nan 0.000 0.467 336 S N -1.767 113.813 115.700 -0.200 0.000 2.540 336 S HA 0.268 4.737 4.470 -0.002 0.000 0.222 336 S C 0.721 175.174 174.600 -0.245 0.000 1.008 336 S CA -0.564 57.540 58.200 -0.159 0.000 0.939 336 S CB 0.081 63.238 63.200 -0.071 0.000 0.865 336 S HN 0.200 nan 8.310 nan 0.000 0.499 337 Q N 1.527 121.100 119.800 -0.379 0.000 2.204 337 Q HA 0.422 4.761 4.340 -0.002 0.000 0.254 337 Q C -2.104 173.752 176.000 -0.241 0.000 0.981 337 Q CA -2.297 53.291 55.803 -0.359 0.000 0.897 337 Q CB 1.169 29.564 28.738 -0.572 0.000 1.273 337 Q HN 0.091 nan 8.270 nan 0.000 0.464 338 P HA -0.064 nan 4.420 nan 0.000 0.225 338 P C 0.200 177.415 177.300 -0.141 0.000 1.156 338 P CA 1.010 64.027 63.100 -0.138 0.000 0.787 338 P CB 0.444 32.080 31.700 -0.107 0.000 0.802 339 N N -0.160 118.443 118.700 -0.161 0.000 2.541 339 N HA 0.053 4.792 4.740 -0.002 0.000 0.297 339 N C -0.689 174.705 175.510 -0.192 0.000 1.503 339 N CA -0.250 52.709 53.050 -0.151 0.000 0.919 339 N CB -0.427 37.996 38.487 -0.108 0.000 1.305 339 N HN -0.088 nan 8.380 nan 0.000 0.501 340 T N -1.905 112.507 114.554 -0.235 0.000 3.317 340 T HA 0.329 4.678 4.350 -0.002 0.000 0.361 340 T C -1.834 172.697 174.700 -0.281 0.000 1.499 340 T CA -1.228 60.714 62.100 -0.264 0.000 1.529 340 T CB 2.019 70.706 68.868 -0.302 0.000 0.997 340 T HN -0.125 nan 8.240 nan 0.000 0.624 341 P HA -0.013 nan 4.420 nan 0.000 0.216 341 P C 0.120 177.322 177.300 -0.163 0.000 1.150 341 P CA 1.057 63.962 63.100 -0.325 0.000 0.837 341 P CB -0.111 31.340 31.700 -0.415 0.000 0.786 342 F N -4.135 115.829 119.950 0.022 0.000 2.831 342 F HA 0.705 5.231 4.527 -0.002 0.000 0.318 342 F C -0.825 175.004 175.800 0.049 0.000 1.174 342 F CA -1.429 56.620 58.000 0.083 0.000 0.918 342 F CB 0.179 39.370 39.000 0.317 0.000 1.364 342 F HN -0.402 nan 8.300 nan 0.000 0.475 343 Q N 0.975 120.899 119.800 0.207 0.000 2.387 343 Q HA 0.338 4.676 4.340 -0.002 0.000 0.273 343 Q C -1.486 174.421 176.000 -0.155 0.000 1.089 343 Q CA -0.682 55.027 55.803 -0.157 0.000 0.824 343 Q CB 2.829 31.016 28.738 -0.919 0.000 1.367 343 Q HN 0.885 nan 8.270 nan 0.000 0.443 344 E N 1.411 121.476 120.200 -0.226 0.000 2.204 344 E HA 0.279 4.627 4.350 -0.002 0.000 0.276 344 E C -1.603 174.935 176.600 -0.104 0.000 0.974 344 E CA -0.471 55.562 56.400 -0.612 0.000 0.815 344 E CB 0.995 30.395 29.700 -0.500 0.000 1.119 344 E HN 0.483 nan 8.360 nan 0.000 0.393 345 Y N 5.201 125.361 120.300 -0.232 0.000 2.332 345 Y HA 0.300 4.849 4.550 -0.002 0.000 0.326 345 Y C -1.550 174.227 175.900 -0.205 0.000 0.978 345 Y CA -1.022 57.055 58.100 -0.038 0.000 1.205 345 Y CB 0.945 39.441 38.460 0.059 0.000 1.131 345 Y HN 0.555 nan 8.280 nan 0.000 0.462 346 L N 6.957 127.681 121.223 -0.832 0.000 2.342 346 L HA 0.579 4.918 4.340 -0.002 0.000 0.285 346 L C 0.176 176.547 176.870 -0.832 0.000 1.095 346 L CA -0.492 53.971 54.840 -0.627 0.000 0.843 346 L CB 0.074 41.826 42.059 -0.511 0.000 1.201 346 L HN 0.954 nan 8.230 nan 0.000 0.445 347 A N 3.912 126.450 122.820 -0.469 0.000 2.561 347 A HA -0.024 4.295 4.320 -0.002 0.000 0.251 347 A C 0.657 178.371 177.584 0.217 0.000 1.062 347 A CA 0.192 52.144 52.037 -0.141 0.000 0.761 347 A CB -0.291 18.721 19.000 0.019 0.000 0.986 347 A HN 0.952 nan 8.150 nan 0.000 0.510 348 N N 1.084 119.889 118.700 0.174 0.000 2.236 348 N HA 0.062 4.801 4.740 -0.002 0.000 0.196 348 N C 0.157 175.859 175.510 0.321 0.000 1.114 348 N CA 0.341 53.580 53.050 0.316 0.000 0.859 348 N CB 0.132 38.734 38.487 0.192 0.000 0.982 348 N HN 0.499 nan 8.380 nan 0.000 0.493 349 S N 0.002 115.820 115.700 0.197 0.000 2.564 349 S HA 0.261 4.730 4.470 -0.002 0.000 0.278 349 S C -1.657 172.837 174.600 -0.178 0.000 1.333 349 S CA -1.019 57.203 58.200 0.036 0.000 1.048 349 S CB 1.465 64.707 63.200 0.069 0.000 0.900 349 S HN -0.117 nan 8.310 nan 0.000 0.505 350 P HA -0.162 nan 4.420 nan 0.000 0.216 350 P C 0.765 178.062 177.300 -0.005 0.000 1.150 350 P CA 1.574 64.418 63.100 -0.427 0.000 0.843 350 P CB -0.063 31.528 31.700 -0.182 0.000 0.787 351 D N -2.720 117.692 120.400 0.019 0.000 2.349 351 D HA 0.123 4.762 4.640 -0.002 0.000 0.214 351 D C 1.277 177.547 176.300 -0.050 0.000 1.063 351 D CA 0.455 54.473 54.000 0.029 0.000 0.847 351 D CB -1.022 39.780 40.800 0.003 0.000 0.933 351 D HN 0.171 nan 8.370 nan 0.000 0.513 352 G N 1.018 109.805 108.800 -0.022 0.000 2.179 352 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.257 352 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.257 352 G C 0.763 175.597 174.900 -0.109 0.000 1.010 352 G CA 0.572 45.580 45.100 -0.154 0.000 0.736 352 G HN 0.481 nan 8.290 nan 0.000 0.513 353 K N -0.187 120.188 120.400 -0.041 0.000 2.358 353 K HA 0.338 4.657 4.320 -0.002 0.000 0.200 353 K C 0.839 177.448 176.600 0.016 0.000 1.030 353 K CA 0.738 57.009 56.287 -0.027 0.000 1.097 353 K CB 0.610 33.092 32.500 -0.029 0.000 0.862 353 K HN 0.645 nan 8.250 nan 0.000 0.534 354 S N -0.732 114.998 115.700 0.050 0.000 2.579 354 S HA 0.400 4.869 4.470 -0.002 0.000 0.272 354 S C -0.529 174.153 174.600 0.138 0.000 1.141 354 S CA -1.108 57.135 58.200 0.073 0.000 0.843 354 S CB 1.601 64.827 63.200 0.043 0.000 1.122 354 S HN -0.042 nan 8.310 nan 0.000 0.468 355 V N 0.772 120.750 119.914 0.107 0.000 2.385 355 V HA 0.709 4.828 4.120 -0.002 0.000 0.269 355 V C -0.548 175.609 176.094 0.105 0.000 1.043 355 V CA -0.483 61.879 62.300 0.104 0.000 0.906 355 V CB -0.208 31.507 31.823 -0.179 0.000 0.995 355 V HN 0.817 nan 8.190 nan 0.000 0.467 356 L N 4.880 126.246 121.223 0.238 0.000 2.319 356 L HA 0.655 4.994 4.340 -0.002 0.000 0.267 356 L C -2.480 174.512 176.870 0.204 0.000 1.011 356 L CA -2.371 52.571 54.840 0.170 0.000 0.818 356 L CB 2.377 44.532 42.059 0.160 0.000 1.316 356 L HN 0.339 nan 8.230 nan 0.000 0.432 357 P HA -0.068 nan 4.420 nan 0.000 0.264 357 P C 0.914 178.287 177.300 0.122 0.000 1.183 357 P CA -0.133 63.052 63.100 0.141 0.000 0.763 357 P CB 0.624 32.411 31.700 0.146 0.000 0.807 358 V N 0.613 120.542 119.914 0.026 0.000 2.407 358 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 358 V C 1.037 177.008 176.094 -0.204 0.000 1.055 358 V CA 1.827 64.025 62.300 -0.170 0.000 1.049 358 V CB -1.434 30.100 31.823 -0.481 0.000 0.662 358 V HN 0.284 nan 8.190 nan 0.000 0.455 359 F N 2.142 122.192 119.950 0.167 0.000 2.645 359 F HA 0.707 5.233 4.527 -0.002 0.000 0.300 359 F C 1.689 177.521 175.800 0.052 0.000 1.115 359 F CA -0.279 57.791 58.000 0.118 0.000 1.355 359 F CB -0.428 38.715 39.000 0.237 0.000 1.026 359 F HN 0.503 nan 8.300 nan 0.000 0.536 360 G N 1.755 110.669 108.800 0.189 0.000 2.566 360 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.280 360 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.280 360 G C 0.615 175.576 174.900 0.102 0.000 1.225 360 G CA 0.467 45.641 45.100 0.123 0.000 0.966 360 G HN 0.393 nan 8.290 nan 0.000 0.560 361 D N 0.414 120.841 120.400 0.046 0.000 2.325 361 D HA 0.238 4.877 4.640 -0.002 0.000 0.225 361 D C 2.130 178.399 176.300 -0.053 0.000 1.096 361 D CA 0.645 54.658 54.000 0.021 0.000 0.844 361 D CB 0.291 41.099 40.800 0.013 0.000 0.925 361 D HN 0.512 nan 8.370 nan 0.000 0.513 362 L N -0.440 120.695 121.223 -0.147 0.000 2.083 362 L HA 0.148 4.487 4.340 -0.002 0.000 0.209 362 L C -0.133 176.417 176.870 -0.535 0.000 1.083 362 L CA 1.323 55.902 54.840 -0.435 0.000 0.752 362 L CB -0.317 41.314 42.059 -0.714 0.000 0.899 362 L HN -0.117 nan 8.230 nan 0.000 0.433 363 F N -1.282 118.713 119.950 0.076 0.000 2.541 363 F HA 0.352 4.878 4.527 -0.002 0.000 0.331 363 F C 1.251 177.099 175.800 0.080 0.000 1.057 363 F CA -0.556 57.493 58.000 0.083 0.000 0.975 363 F CB 0.876 39.963 39.000 0.144 0.000 1.246 363 F HN -0.137 nan 8.300 nan 0.000 0.484 364 I N -1.857 118.884 120.570 0.286 0.000 4.057 364 I HA 0.258 4.427 4.170 -0.002 0.000 0.334 364 I C -0.008 176.202 176.117 0.155 0.000 1.308 364 I CA 0.162 61.565 61.300 0.172 0.000 1.125 364 I CB 0.113 38.187 38.000 0.123 0.000 1.034 364 I HN 0.472 nan 8.210 nan 0.000 0.401 365 D N 0.664 121.174 120.400 0.183 0.000 2.740 365 D HA 0.093 4.731 4.640 -0.002 0.000 0.301 365 D C 0.110 176.489 176.300 0.131 0.000 1.408 365 D CA -0.348 53.731 54.000 0.132 0.000 0.808 365 D CB -0.365 40.502 40.800 0.113 0.000 1.128 365 D HN 0.409 nan 8.370 nan 0.000 0.465 366 E N 2.376 122.678 120.200 0.171 0.000 2.366 366 E HA 0.108 4.457 4.350 -0.002 0.000 0.266 366 E C -1.923 174.751 176.600 0.124 0.000 1.015 366 E CA -1.373 55.126 56.400 0.165 0.000 0.906 366 E CB 0.754 30.594 29.700 0.233 0.000 0.979 366 E HN 0.069 nan 8.360 nan 0.000 0.443 367 P HA 0.163 nan 4.420 nan 0.000 0.282 367 P C -0.693 176.626 177.300 0.033 0.000 1.274 367 P CA 0.234 63.377 63.100 0.072 0.000 0.770 367 P CB 0.520 32.281 31.700 0.102 0.000 0.867 368 I N 6.267 126.781 120.570 -0.095 0.000 2.441 368 I HA 0.256 4.425 4.170 -0.002 0.000 0.295 368 I C -1.750 174.109 176.117 -0.431 0.000 0.994 368 I CA -2.675 58.495 61.300 -0.217 0.000 1.144 368 I CB 2.641 40.545 38.000 -0.160 0.000 1.314 368 I HN 0.167 nan 8.210 nan 0.000 0.445 369 P HA 0.050 nan 4.420 nan 0.000 0.226 369 P C 0.912 177.775 177.300 -0.729 0.000 1.783 369 P CA -0.165 62.395 63.100 -0.901 0.000 0.980 369 P CB -0.404 30.390 31.700 -1.509 0.000 1.967 370 T N -1.749 112.490 114.554 -0.525 0.000 2.897 370 T HA -0.115 4.234 4.350 -0.002 0.000 0.271 370 T C 1.261 175.704 174.700 -0.428 0.000 1.084 370 T CA 1.078 62.949 62.100 -0.383 0.000 1.123 370 T CB -0.411 68.300 68.868 -0.262 0.000 0.865 370 T HN 0.230 nan 8.240 nan 0.000 0.496 371 K N 0.377 120.441 120.400 -0.559 0.000 2.399 371 K HA 0.433 4.752 4.320 -0.002 0.000 0.204 371 K C 1.257 177.542 176.600 -0.526 0.000 1.023 371 K CA 0.197 56.208 56.287 -0.460 0.000 1.127 371 K CB 0.611 32.892 32.500 -0.366 0.000 0.856 371 K HN 0.432 nan 8.250 nan 0.000 0.514 372 G N 1.581 109.792 108.800 -0.982 0.000 2.157 372 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.248 372 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.248 372 G C -0.294 174.431 174.900 -0.292 0.000 0.979 372 G CA 0.795 45.221 45.100 -1.124 0.000 0.650 372 G HN 0.434 nan 8.290 nan 0.000 0.529 373 Y N -2.487 117.566 120.300 -0.412 0.000 2.713 373 Y HA 0.796 5.345 4.550 -0.002 0.000 0.335 373 Y C -1.033 174.747 175.900 -0.200 0.000 1.222 373 Y CA -1.935 56.107 58.100 -0.098 0.000 1.061 373 Y CB 0.940 39.394 38.460 -0.010 0.000 1.314 373 Y HN 0.277 nan 8.280 nan 0.000 0.453 374 L N 1.603 122.896 121.223 0.116 0.000 2.415 374 L HA 0.799 5.137 4.340 -0.002 0.000 0.256 374 L C -0.592 176.356 176.870 0.131 0.000 1.010 374 L CA -0.838 53.976 54.840 -0.044 0.000 0.826 374 L CB 2.978 44.977 42.059 -0.099 0.000 1.405 374 L HN 1.038 nan 8.230 nan 0.000 0.410 375 T N -4.506 110.073 114.554 0.042 0.000 2.910 375 T HA 0.275 4.623 4.350 -0.002 0.000 0.287 375 T C 0.950 175.606 174.700 -0.073 0.000 1.050 375 T CA 0.121 62.236 62.100 0.024 0.000 1.011 375 T CB 1.597 70.503 68.868 0.064 0.000 1.195 375 T HN 0.753 nan 8.240 nan 0.000 0.540 376 T N -0.945 113.543 114.554 -0.110 0.000 2.803 376 T HA -0.061 4.288 4.350 -0.002 0.000 0.269 376 T C 2.296 176.977 174.700 -0.032 0.000 1.052 376 T CA 1.131 63.120 62.100 -0.185 0.000 1.136 376 T CB -0.987 67.812 68.868 -0.115 0.000 0.864 376 T HN 0.883 nan 8.240 nan 0.000 0.467 377 A N 2.378 125.202 122.820 0.007 0.000 1.933 377 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 377 A C 2.200 179.805 177.584 0.035 0.000 1.175 377 A CA 1.623 53.683 52.037 0.038 0.000 0.628 377 A CB -0.689 18.328 19.000 0.029 0.000 0.814 377 A HN 0.497 nan 8.150 nan 0.000 0.444 378 D N -0.076 120.325 120.400 0.003 0.000 2.219 378 D HA -0.061 4.578 4.640 -0.002 0.000 0.205 378 D C 1.519 177.845 176.300 0.044 0.000 0.970 378 D CA 0.917 54.919 54.000 0.004 0.000 0.851 378 D CB -0.102 40.673 40.800 -0.041 0.000 0.943 378 D HN 0.486 nan 8.370 nan 0.000 0.488 379 L N 0.481 121.716 121.223 0.021 0.000 2.607 379 L HA 0.090 4.429 4.340 -0.002 0.000 0.228 379 L C 0.239 177.261 176.870 0.254 0.000 1.123 379 L CA 0.012 54.887 54.840 0.058 0.000 0.890 379 L CB 0.263 42.149 42.059 -0.287 0.000 1.103 379 L HN -0.324 nan 8.230 nan 0.000 0.468 380 D N 2.683 123.211 120.400 0.214 0.000 2.600 380 D HA 0.162 4.801 4.640 -0.002 0.000 0.226 380 D C 0.118 176.508 176.300 0.149 0.000 1.119 380 D CA 0.550 54.677 54.000 0.212 0.000 1.051 380 D CB 0.320 41.211 40.800 0.152 0.000 1.106 380 D HN 0.052 nan 8.370 nan 0.000 0.491 381 K N 0.807 121.312 120.400 0.176 0.000 2.512 381 K HA 0.471 4.789 4.320 -0.002 0.000 0.263 381 K C -2.777 173.877 176.600 0.090 0.000 0.966 381 K CA -2.086 54.272 56.287 0.119 0.000 0.851 381 K CB 1.594 34.170 32.500 0.126 0.000 1.395 381 K HN -0.131 nan 8.250 nan 0.000 0.440 382 P HA 0.066 nan 4.420 nan 0.000 0.268 382 P C 0.637 177.900 177.300 -0.063 0.000 1.204 382 P CA 0.898 63.990 63.100 -0.013 0.000 0.768 382 P CB 0.480 32.171 31.700 -0.016 0.000 0.842 383 G N 2.441 111.162 108.800 -0.132 0.000 2.583 383 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.292 383 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.292 383 G C 0.369 175.006 174.900 -0.438 0.000 1.203 383 G CA 0.052 44.980 45.100 -0.287 0.000 0.987 383 G HN 0.409 nan 8.290 nan 0.000 0.554 384 F N 3.136 122.946 119.950 -0.232 0.000 2.732 384 F HA 0.420 4.946 4.527 -0.002 0.000 0.303 384 F C 2.215 177.916 175.800 -0.165 0.000 1.110 384 F CA 1.108 58.885 58.000 -0.372 0.000 1.355 384 F CB 0.189 39.043 39.000 -0.244 0.000 1.081 384 F HN 1.575 nan 8.300 nan 0.000 0.565 385 G N 1.127 109.952 108.800 0.042 0.000 2.203 385 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.263 385 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.263 385 G C 0.036 174.953 174.900 0.029 0.000 1.012 385 G CA 0.007 45.155 45.100 0.080 0.000 0.749 385 G HN 0.319 nan 8.290 nan 0.000 0.512 386 L N 1.009 122.191 121.223 -0.067 0.000 2.287 386 L HA 0.524 4.862 4.340 -0.002 0.000 0.287 386 L C 0.160 177.095 176.870 0.107 0.000 1.022 386 L CA -0.608 54.107 54.840 -0.209 0.000 0.814 386 L CB 1.888 43.418 42.059 -0.881 0.000 1.217 386 L HN 0.072 nan 8.230 nan 0.000 0.420 387 T N 4.091 118.786 114.554 0.235 0.000 2.771 387 T HA 0.489 4.838 4.350 -0.002 0.000 0.281 387 T C 0.284 175.250 174.700 0.443 0.000 0.982 387 T CA -0.435 61.886 62.100 0.368 0.000 0.978 387 T CB 1.190 70.195 68.868 0.228 0.000 0.930 387 T HN 0.269 nan 8.240 nan 0.000 0.447 388 I N 3.692 124.460 120.570 0.331 0.000 2.683 388 I HA 0.009 4.178 4.170 -0.002 0.000 0.286 388 I C 1.020 177.172 176.117 0.057 0.000 1.175 388 I CA -0.284 61.085 61.300 0.115 0.000 1.429 388 I CB 0.293 38.160 38.000 -0.222 0.000 1.371 388 I HN 0.519 nan 8.210 nan 0.000 0.569 389 N N 9.049 127.752 118.700 0.006 0.000 2.452 389 N HA 0.082 4.821 4.740 -0.002 0.000 0.266 389 N C -1.782 173.706 175.510 -0.037 0.000 1.175 389 N CA -1.732 51.319 53.050 0.003 0.000 0.945 389 N CB 1.235 39.715 38.487 -0.012 0.000 1.063 389 N HN 0.236 nan 8.380 nan 0.000 0.472 390 P HA -0.157 nan 4.420 nan 0.000 0.216 390 P C 0.743 178.021 177.300 -0.037 0.000 1.153 390 P CA 1.742 64.826 63.100 -0.026 0.000 0.858 390 P CB 0.153 31.851 31.700 -0.003 0.000 0.789 391 A N -0.128 122.677 122.820 -0.026 0.000 1.940 391 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 391 A C 2.293 179.849 177.584 -0.046 0.000 1.176 391 A CA 2.099 54.120 52.037 -0.027 0.000 0.631 391 A CB -1.582 17.410 19.000 -0.014 0.000 0.814 391 A HN 0.214 nan 8.150 nan 0.000 0.446 392 A N -0.889 121.890 122.820 -0.069 0.000 2.067 392 A HA -0.074 4.245 4.320 -0.002 0.000 0.219 392 A C 2.087 179.596 177.584 -0.125 0.000 1.158 392 A CA 0.963 52.939 52.037 -0.101 0.000 0.661 392 A CB -0.431 18.480 19.000 -0.149 0.000 0.801 392 A HN 0.383 nan 8.150 nan 0.000 0.452 393 R N -0.174 120.248 120.500 -0.129 0.000 2.139 393 R HA -0.191 4.148 4.340 -0.002 0.000 0.243 393 R C 2.263 178.496 176.300 -0.112 0.000 1.145 393 R CA 1.387 57.394 56.100 -0.155 0.000 0.976 393 R CB -0.846 29.378 30.300 -0.126 0.000 0.866 393 R HN 0.555 nan 8.270 nan 0.000 0.449 394 A N 1.080 123.859 122.820 -0.069 0.000 1.969 394 A HA -0.130 4.189 4.320 -0.002 0.000 0.218 394 A C 1.858 179.425 177.584 -0.030 0.000 1.169 394 A CA 1.186 53.200 52.037 -0.038 0.000 0.635 394 A CB -0.161 18.824 19.000 -0.025 0.000 0.810 394 A HN 0.231 nan 8.150 nan 0.000 0.445 395 K N -0.410 119.963 120.400 -0.044 0.000 2.459 395 K HA 0.187 4.505 4.320 -0.002 0.000 0.193 395 K C -0.366 176.227 176.600 -0.012 0.000 1.030 395 K CA -0.003 56.269 56.287 -0.026 0.000 1.026 395 K CB -0.104 32.376 32.500 -0.034 0.000 0.809 395 K HN 0.405 nan 8.250 nan 0.000 0.504 396 L N 2.733 123.927 121.223 -0.049 0.000 2.363 396 L HA 0.213 4.552 4.340 -0.002 0.000 0.286 396 L C -0.054 176.917 176.870 0.167 0.000 1.106 396 L CA -0.213 54.611 54.840 -0.026 0.000 0.859 396 L CB 0.055 41.904 42.059 -0.349 0.000 1.223 396 L HN 0.016 nan 8.230 nan 0.000 0.446 397 I N 5.761 126.479 120.570 0.246 0.000 2.337 397 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 397 I C -1.983 174.366 176.117 0.386 0.000 1.046 397 I CA -1.946 59.513 61.300 0.265 0.000 1.324 397 I CB 0.895 39.001 38.000 0.177 0.000 1.409 397 I HN 0.265 nan 8.210 nan 0.000 0.494 398 P HA -0.015 nan 4.420 nan 0.000 0.265 398 P C 0.571 177.963 177.300 0.154 0.000 1.193 398 P CA 0.001 63.193 63.100 0.152 0.000 0.765 398 P CB 0.615 32.396 31.700 0.134 0.000 0.823 399 S N 0.435 116.143 115.700 0.014 0.000 2.607 399 S HA -0.090 4.379 4.470 -0.002 0.000 0.224 399 S C 1.011 175.498 174.600 -0.188 0.000 0.969 399 S CA 0.604 58.773 58.200 -0.052 0.000 0.927 399 S CB -0.896 62.310 63.200 0.009 0.000 0.772 399 S HN 0.296 nan 8.310 nan 0.000 0.533 400 D N 2.144 122.542 120.400 -0.004 0.000 2.149 400 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 400 D C 1.600 177.895 176.300 -0.008 0.000 1.001 400 D CA 1.877 55.913 54.000 0.059 0.000 0.849 400 D CB -0.666 40.179 40.800 0.076 0.000 0.939 400 D HN 0.877 nan 8.370 nan 0.000 0.449 401 Y N 0.051 120.320 120.300 -0.051 0.000 2.384 401 Y HA -0.051 4.498 4.550 -0.002 0.000 0.289 401 Y C 1.693 177.517 175.900 -0.128 0.000 1.152 401 Y CA 0.656 58.721 58.100 -0.058 0.000 1.258 401 Y CB -0.760 37.676 38.460 -0.040 0.000 0.979 401 Y HN -0.011 nan 8.280 nan 0.000 0.549 402 L N -0.968 119.640 121.223 -1.025 0.000 2.376 402 L HA -0.061 4.278 4.340 -0.002 0.000 0.219 402 L C 0.833 177.315 176.870 -0.647 0.000 1.133 402 L CA 0.736 55.012 54.840 -0.941 0.000 0.816 402 L CB -0.387 40.988 42.059 -1.141 0.000 0.933 402 L HN 0.235 nan 8.230 nan 0.000 0.449 403 F N -0.829 119.071 119.950 -0.084 0.000 2.678 403 F HA 0.156 4.682 4.527 -0.002 0.000 0.305 403 F C 0.911 176.701 175.800 -0.017 0.000 1.090 403 F CA -0.456 57.517 58.000 -0.045 0.000 1.272 403 F CB -0.148 38.768 39.000 -0.140 0.000 1.060 403 F HN -0.186 nan 8.300 nan 0.000 0.576 404 K N 1.739 122.197 120.400 0.096 0.000 2.333 404 K HA 0.242 4.561 4.320 -0.002 0.000 0.241 404 K C -0.121 176.519 176.600 0.067 0.000 1.193 404 K CA -0.270 56.067 56.287 0.083 0.000 1.142 404 K CB 0.872 33.418 32.500 0.077 0.000 1.731 404 K HN 0.008 nan 8.250 nan 0.000 0.344 405 V N 3.759 123.718 119.914 0.076 0.000 2.555 405 V HA 0.163 4.282 4.120 -0.002 0.000 0.286 405 V C -1.722 174.396 176.094 0.040 0.000 1.044 405 V CA -1.711 60.624 62.300 0.059 0.000 1.026 405 V CB 0.449 32.316 31.823 0.073 0.000 0.981 405 V HN 0.542 nan 8.190 nan 0.000 0.480 406 P HA 0.240 nan 4.420 nan 0.000 0.269 406 P C -0.505 176.805 177.300 0.016 0.000 1.215 406 P CA -0.237 62.876 63.100 0.021 0.000 0.780 406 P CB 0.839 32.548 31.700 0.015 0.000 0.898 407 E N 0.000 120.207 120.200 0.012 0.000 2.725 407 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 407 E CA 0.000 56.405 56.400 0.008 0.000 0.976 407 E CB 0.000 29.704 29.700 0.006 0.000 0.812 407 E HN 0.000 nan 8.360 nan 0.000 0.440