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 1fxw_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENPASKPTPV QDVQGDGRWM SLHHRFVADS KDKEPEVVFI GDSLVQLMHQ DATA SEQUENCE CEIWRELFSP LHALNFGIGG DSTQHVLWRL ENGELEHIRP KIVVVWVGTN DATA SEQUENCE NHGHTAEQVT GGIKAIVQLV NERQPQARVV VLGLLPRGQH PNPLREKNRR DATA SEQUENCE VNELVRAALA GHPRAHFLDA DPGFVHSDGT ISHHDMYDYL HLSRLGYTPV DATA SEQUENCE CRALHSLLLR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.571 176.600 -0.048 0.000 1.382 5 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 5 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 6 N N 5.299 123.962 118.700 -0.061 0.000 2.518 6 N HA 0.340 5.079 4.740 -0.001 0.000 0.254 6 N C -1.779 173.646 175.510 -0.143 0.000 0.979 6 N CA -2.104 50.884 53.050 -0.104 0.000 0.930 6 N CB 1.327 39.763 38.487 -0.084 0.000 1.152 6 N HN 0.239 nan 8.380 nan 0.000 0.505 7 P HA -0.103 nan 4.420 nan 0.000 0.222 7 P C 0.861 177.984 177.300 -0.296 0.000 1.147 7 P CA 0.757 63.714 63.100 -0.237 0.000 0.790 7 P CB 0.256 31.806 31.700 -0.250 0.000 0.780 8 A N 0.737 123.297 122.820 -0.433 0.000 2.119 8 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 8 A C 2.050 179.585 177.584 -0.083 0.000 1.153 8 A CA 1.634 53.533 52.037 -0.230 0.000 0.692 8 A CB -0.966 17.933 19.000 -0.168 0.000 0.799 8 A HN 0.401 nan 8.150 nan 0.000 0.458 9 S N -1.569 114.085 115.700 -0.077 0.000 2.593 9 S HA 0.252 4.721 4.470 -0.001 0.000 0.236 9 S C 0.328 174.929 174.600 0.002 0.000 0.991 9 S CA -0.308 57.880 58.200 -0.019 0.000 0.963 9 S CB -0.167 63.024 63.200 -0.015 0.000 0.865 9 S HN 0.422 nan 8.310 nan 0.000 0.488 10 K N 2.927 123.321 120.400 -0.009 0.000 2.266 10 K HA 0.368 4.687 4.320 -0.001 0.000 0.274 10 K C -2.963 173.676 176.600 0.064 0.000 1.090 10 K CA -2.278 54.021 56.287 0.021 0.000 0.925 10 K CB 0.375 32.875 32.500 0.000 0.000 1.225 10 K HN 0.032 nan 8.250 nan 0.000 0.458 11 P HA -0.064 nan 4.420 nan 0.000 0.258 11 P C -0.999 176.473 177.300 0.287 0.000 1.172 11 P CA 0.296 63.540 63.100 0.241 0.000 0.762 11 P CB 0.823 32.671 31.700 0.247 0.000 0.764 12 T N 3.560 118.259 114.554 0.242 0.000 3.097 12 T HA 0.466 4.815 4.350 -0.001 0.000 0.332 12 T C -3.096 171.398 174.700 -0.343 0.000 1.269 12 T CA -2.010 60.059 62.100 -0.052 0.000 1.076 12 T CB 1.380 70.226 68.868 -0.037 0.000 1.209 12 T HN 0.063 nan 8.240 nan 0.000 0.474 13 P HA 0.413 nan 4.420 nan 0.000 0.278 13 P C -0.597 175.984 177.300 -1.199 0.000 1.258 13 P CA -0.410 61.860 63.100 -1.383 0.000 0.811 13 P CB 0.830 31.421 31.700 -1.849 0.000 1.063 14 V N 2.394 121.104 119.914 -2.007 0.000 2.488 14 V HA 0.073 4.192 4.120 -0.001 0.000 0.277 14 V C 0.950 176.443 176.094 -1.002 0.000 1.046 14 V CA -0.032 61.327 62.300 -1.569 0.000 0.986 14 V CB 0.081 30.650 31.823 -2.090 0.000 0.989 14 V HN 0.489 nan 8.190 nan 0.000 0.475 15 Q N 2.440 121.886 119.800 -0.591 0.000 2.327 15 Q HA 0.204 4.543 4.340 -0.001 0.000 0.254 15 Q C -0.376 175.460 176.000 -0.274 0.000 0.952 15 Q CA -0.505 55.078 55.803 -0.367 0.000 0.884 15 Q CB 0.977 29.566 28.738 -0.248 0.000 1.224 15 Q HN 0.669 nan 8.270 nan 0.000 0.422 16 D N 1.521 121.813 120.400 -0.180 0.000 2.343 16 D HA 0.095 4.734 4.640 -0.001 0.000 0.255 16 D C 0.123 176.371 176.300 -0.087 0.000 1.187 16 D CA -0.215 53.722 54.000 -0.105 0.000 0.875 16 D CB 1.153 41.922 40.800 -0.052 0.000 1.136 16 D HN 0.363 nan 8.370 nan 0.000 0.469 17 V N 0.708 120.577 119.914 -0.075 0.000 3.330 17 V HA 0.246 4.365 4.120 -0.001 0.000 0.309 17 V C 0.996 177.067 176.094 -0.039 0.000 1.481 17 V CA 0.050 62.314 62.300 -0.059 0.000 1.068 17 V CB -0.112 31.672 31.823 -0.066 0.000 0.935 17 V HN 0.451 nan 8.190 nan 0.000 0.453 18 Q N 1.218 120.999 119.800 -0.032 0.000 2.431 18 Q HA 0.494 4.833 4.340 -0.001 0.000 0.244 18 Q C 1.751 177.742 176.000 -0.015 0.000 0.880 18 Q CA 0.861 56.652 55.803 -0.020 0.000 0.954 18 Q CB 1.148 29.878 28.738 -0.014 0.000 1.105 18 Q HN 0.824 nan 8.270 nan 0.000 0.558 19 G N 1.846 110.638 108.800 -0.014 0.000 2.231 19 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.206 19 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.206 19 G C 0.298 175.197 174.900 -0.002 0.000 0.996 19 G CA 0.377 45.472 45.100 -0.009 0.000 0.645 19 G HN 0.424 nan 8.290 nan 0.000 0.498 20 D N 0.682 121.082 120.400 0.001 0.000 2.340 20 D HA 0.393 5.032 4.640 -0.001 0.000 0.217 20 D C 1.701 178.009 176.300 0.013 0.000 1.081 20 D CA 0.486 54.489 54.000 0.005 0.000 0.842 20 D CB -0.569 40.231 40.800 0.001 0.000 0.934 20 D HN 1.452 nan 8.370 nan 0.000 0.511 21 G N 1.505 110.317 108.800 0.020 0.000 2.402 21 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.300 21 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.300 21 G C 1.090 176.018 174.900 0.047 0.000 0.987 21 G CA 0.668 45.793 45.100 0.041 0.000 0.881 21 G HN 0.423 nan 8.290 nan 0.000 0.512 22 R N -1.945 118.578 120.500 0.039 0.000 2.096 22 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 22 R C 2.241 178.545 176.300 0.007 0.000 1.127 22 R CA 1.720 57.827 56.100 0.012 0.000 0.968 22 R CB -0.197 30.108 30.300 0.009 0.000 0.861 22 R HN 0.627 nan 8.270 nan 0.000 0.440 23 W N 1.020 122.252 121.300 -0.112 0.000 2.355 23 W HA -0.172 4.487 4.660 -0.001 0.000 0.309 23 W C 2.051 178.475 176.519 -0.158 0.000 1.206 23 W CA 1.284 58.546 57.345 -0.139 0.000 1.284 23 W CB -0.004 29.357 29.460 -0.165 0.000 1.145 23 W HN -0.067 nan 8.180 nan 0.000 0.502 24 M N -0.040 119.647 119.600 0.146 0.000 2.229 24 M HA -0.154 4.326 4.480 -0.001 0.000 0.264 24 M C 2.040 178.210 176.300 -0.216 0.000 1.063 24 M CA 1.531 56.801 55.300 -0.050 0.000 1.114 24 M CB -1.464 31.185 32.600 0.081 0.000 1.387 24 M HN -0.072 nan 8.290 nan 0.000 0.420 25 S N 0.818 116.457 115.700 -0.101 0.000 2.383 25 S HA -0.040 4.429 4.470 -0.001 0.000 0.227 25 S C 2.002 176.430 174.600 -0.287 0.000 1.026 25 S CA 0.887 59.031 58.200 -0.093 0.000 0.981 25 S CB -0.194 62.970 63.200 -0.061 0.000 0.818 25 S HN 0.410 nan 8.310 nan 0.000 0.472 26 L N 0.360 121.305 121.223 -0.462 0.000 2.005 26 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 26 L C 2.523 178.669 176.870 -1.206 0.000 1.072 26 L CA 1.683 56.011 54.840 -0.853 0.000 0.744 26 L CB -0.651 40.898 42.059 -0.849 0.000 0.895 26 L HN 0.360 nan 8.230 nan 0.000 0.433 27 H N -0.281 118.186 119.070 -1.004 0.000 2.289 27 H HA -0.243 4.312 4.556 -0.001 0.000 0.296 27 H C 2.220 177.267 175.328 -0.468 0.000 1.091 27 H CA 2.347 57.941 56.048 -0.757 0.000 1.274 27 H CB -0.273 29.076 29.762 -0.689 0.000 1.364 27 H HN 0.382 nan 8.280 nan 0.000 0.490 28 H N -0.655 118.156 119.070 -0.431 0.000 2.421 28 H HA -0.045 4.512 4.556 0.001 0.000 0.298 28 H C 2.286 177.422 175.328 -0.319 0.000 1.087 28 H CA 0.700 56.535 56.048 -0.354 0.000 1.330 28 H CB 0.324 29.994 29.762 -0.152 0.000 1.388 28 H HN 0.164 nan 8.280 nan 0.000 0.526 29 R N 0.491 120.843 120.500 -0.248 0.000 2.075 29 R HA -0.087 4.252 4.340 -0.001 0.000 0.232 29 R C 2.169 178.410 176.300 -0.099 0.000 1.126 29 R CA 1.077 57.072 56.100 -0.174 0.000 0.963 29 R CB -0.895 29.279 30.300 -0.211 0.000 0.858 29 R HN 0.425 nan 8.270 nan 0.000 0.435 30 F N 0.406 120.125 119.950 -0.386 0.000 2.161 30 F HA -0.208 4.319 4.527 -0.001 0.000 0.300 30 F C 2.463 177.944 175.800 -0.532 0.000 1.089 30 F CA 0.484 58.043 58.000 -0.736 0.000 1.282 30 F CB -0.250 37.930 39.000 -1.366 0.000 1.010 30 F HN -0.199 nan 8.300 nan 0.000 0.485 31 V N -0.029 119.737 119.914 -0.247 0.000 2.427 31 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 31 V C 2.429 178.525 176.094 0.004 0.000 1.051 31 V CA 1.760 63.986 62.300 -0.123 0.000 1.048 31 V CB -1.011 30.695 31.823 -0.195 0.000 0.666 31 V HN 0.353 nan 8.190 nan 0.000 0.456 32 A N 1.190 123.994 122.820 -0.028 0.000 1.874 32 A HA -0.181 4.139 4.320 -0.001 0.000 0.214 32 A C 2.018 179.614 177.584 0.020 0.000 1.189 32 A CA 1.421 53.448 52.037 -0.018 0.000 0.615 32 A CB -0.639 18.341 19.000 -0.033 0.000 0.830 32 A HN 0.672 nan 8.150 nan 0.000 0.443 33 D N 0.724 121.164 120.400 0.066 0.000 2.384 33 D HA -0.118 4.521 4.640 -0.001 0.000 0.222 33 D C 1.695 178.086 176.300 0.152 0.000 0.976 33 D CA 1.599 55.665 54.000 0.109 0.000 0.915 33 D CB -0.470 40.425 40.800 0.158 0.000 0.896 33 D HN 0.487 nan 8.370 nan 0.000 0.523 34 S N 0.612 116.423 115.700 0.184 0.000 2.456 34 S HA -0.088 4.381 4.470 -0.001 0.000 0.224 34 S C 1.569 176.261 174.600 0.154 0.000 1.035 34 S CA 0.021 58.360 58.200 0.233 0.000 0.940 34 S CB -0.510 62.899 63.200 0.349 0.000 0.799 34 S HN 0.405 nan 8.310 nan 0.000 0.508 35 K N 0.900 121.326 120.400 0.043 0.000 2.790 35 K HA 0.315 4.634 4.320 -0.001 0.000 0.229 35 K C -0.626 175.935 176.600 -0.065 0.000 1.040 35 K CA 0.434 56.641 56.287 -0.133 0.000 1.211 35 K CB -0.261 31.877 32.500 -0.604 0.000 1.002 35 K HN 0.256 nan 8.250 nan 0.000 0.479 36 D N -0.829 119.582 120.400 0.018 0.000 2.412 36 D HA 0.122 4.761 4.640 -0.001 0.000 0.326 36 D C -0.844 175.494 176.300 0.063 0.000 1.209 36 D CA -0.239 53.777 54.000 0.026 0.000 0.876 36 D CB 0.708 41.518 40.800 0.017 0.000 1.344 36 D HN 0.083 nan 8.370 nan 0.000 0.503 37 K N 0.413 120.867 120.400 0.091 0.000 2.443 37 K HA 0.474 4.794 4.320 -0.001 0.000 0.251 37 K C -1.056 175.629 176.600 0.142 0.000 0.972 37 K CA -0.656 55.703 56.287 0.120 0.000 0.833 37 K CB 2.068 34.625 32.500 0.095 0.000 1.317 37 K HN -0.252 nan 8.250 nan 0.000 0.441 38 E N 3.088 123.405 120.200 0.195 0.000 2.873 38 E HA 0.221 4.570 4.350 -0.001 0.000 0.232 38 E C -2.531 174.223 176.600 0.257 0.000 1.123 38 E CA -1.763 54.736 56.400 0.165 0.000 0.809 38 E CB 1.267 31.025 29.700 0.096 0.000 1.366 38 E HN 0.418 nan 8.360 nan 0.000 0.400 39 P HA 0.230 nan 4.420 nan 0.000 0.276 39 P C 0.160 177.526 177.300 0.110 0.000 1.244 39 P CA -0.149 63.070 63.100 0.200 0.000 0.801 39 P CB 1.713 33.447 31.700 0.057 0.000 1.006 40 E N -0.361 119.896 120.200 0.096 0.000 2.340 40 E HA 0.140 4.490 4.350 -0.001 0.000 0.198 40 E C -0.111 176.486 176.600 -0.006 0.000 0.961 40 E CA 0.324 56.743 56.400 0.032 0.000 0.905 40 E CB 0.521 30.236 29.700 0.026 0.000 0.884 40 E HN 0.190 nan 8.360 nan 0.000 0.491 41 V N 1.764 121.675 119.914 -0.005 0.000 2.638 41 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 41 V C -0.565 175.479 176.094 -0.083 0.000 1.052 41 V CA -0.881 61.371 62.300 -0.080 0.000 0.885 41 V CB 2.249 34.033 31.823 -0.066 0.000 0.999 41 V HN -0.169 nan 8.190 nan 0.000 0.424 42 V N 4.758 124.552 119.914 -0.201 0.000 2.487 42 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 42 V C -0.891 175.059 176.094 -0.241 0.000 1.028 42 V CA -0.484 61.693 62.300 -0.204 0.000 0.860 42 V CB 1.680 33.345 31.823 -0.264 0.000 0.991 42 V HN 0.664 nan 8.190 nan 0.000 0.427 43 F N 4.959 124.819 119.950 -0.149 0.000 2.422 43 F HA 0.739 5.265 4.527 -0.001 0.000 0.333 43 F C 0.058 175.824 175.800 -0.056 0.000 1.095 43 F CA -0.816 57.160 58.000 -0.040 0.000 1.038 43 F CB 1.578 40.601 39.000 0.038 0.000 1.156 43 F HN 0.314 nan 8.300 nan 0.000 0.483 44 I N 1.506 122.204 120.570 0.213 0.000 2.692 44 I HA 0.788 4.958 4.170 -0.001 0.000 0.293 44 I C -0.450 175.818 176.117 0.251 0.000 1.200 44 I CA 0.059 61.488 61.300 0.215 0.000 1.036 44 I CB 1.832 39.958 38.000 0.211 0.000 1.258 44 I HN 0.718 nan 8.210 nan 0.000 0.421 45 G N 5.053 113.998 108.800 0.242 0.000 2.404 45 G HA2 0.149 4.108 3.960 -0.001 0.000 0.253 45 G HA3 0.149 4.108 3.960 -0.001 0.000 0.253 45 G C -1.773 173.232 174.900 0.175 0.000 1.253 45 G CA 0.031 45.267 45.100 0.227 0.000 0.917 45 G HN 0.713 nan 8.290 nan 0.000 0.480 46 D N -0.382 120.070 120.400 0.087 0.000 2.453 46 D HA 0.531 5.170 4.640 -0.001 0.000 0.282 46 D C 1.713 178.022 176.300 0.015 0.000 1.222 46 D CA 0.518 54.546 54.000 0.048 0.000 1.079 46 D CB -0.033 40.751 40.800 -0.028 0.000 1.128 46 D HN 0.257 nan 8.370 nan 0.000 0.568 47 S N -1.230 114.482 115.700 0.020 0.000 2.402 47 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 47 S C 1.841 176.450 174.600 0.015 0.000 1.030 47 S CA 0.482 58.719 58.200 0.062 0.000 1.003 47 S CB -0.364 62.948 63.200 0.186 0.000 0.813 47 S HN 0.357 nan 8.310 nan 0.000 0.477 48 L N 0.981 122.081 121.223 -0.204 0.000 2.187 48 L HA -0.064 4.275 4.340 -0.001 0.000 0.213 48 L C 2.111 178.938 176.870 -0.071 0.000 1.100 48 L CA 1.356 55.953 54.840 -0.406 0.000 0.765 48 L CB -1.411 39.781 42.059 -1.445 0.000 0.904 48 L HN 0.268 nan 8.230 nan 0.000 0.437 49 V N -1.138 118.782 119.914 0.010 0.000 2.426 49 V HA -0.174 3.946 4.120 -0.001 0.000 0.242 49 V C 2.466 178.572 176.094 0.021 0.000 1.036 49 V CA 1.035 63.456 62.300 0.202 0.000 1.044 49 V CB -0.332 31.651 31.823 0.268 0.000 0.688 49 V HN 0.414 nan 8.190 nan 0.000 0.462 50 Q N 0.237 120.049 119.800 0.020 0.000 2.077 50 Q HA -0.197 4.143 4.340 -0.001 0.000 0.206 50 Q C 1.893 177.869 176.000 -0.039 0.000 0.989 50 Q CA 1.893 57.684 55.803 -0.018 0.000 0.853 50 Q CB -0.149 28.619 28.738 0.050 0.000 0.907 50 Q HN 0.596 nan 8.270 nan 0.000 0.418 51 L N 0.623 121.864 121.223 0.030 0.000 2.645 51 L HA 0.141 4.481 4.340 -0.001 0.000 0.235 51 L C 0.984 177.738 176.870 -0.193 0.000 1.150 51 L CA -0.335 54.514 54.840 0.015 0.000 0.911 51 L CB -0.133 41.992 42.059 0.110 0.000 1.077 51 L HN 0.316 nan 8.230 nan 0.000 0.438 52 M N 2.482 121.919 119.600 -0.273 0.000 2.618 52 M HA 0.023 4.502 4.480 -0.001 0.000 0.322 52 M C 0.550 176.584 176.300 -0.443 0.000 1.471 52 M CA 0.755 55.686 55.300 -0.616 0.000 1.450 52 M CB -0.386 31.994 32.600 -0.367 0.000 1.444 52 M HN 0.403 nan 8.290 nan 0.000 0.471 53 H N 1.469 120.220 119.070 -0.531 0.000 1.871 53 H HA -0.095 4.461 4.556 -0.001 0.000 0.123 53 H C -0.257 174.977 175.328 -0.156 0.000 0.996 53 H CA -0.214 55.697 56.048 -0.228 0.000 0.450 53 H CB -0.754 28.845 29.762 -0.273 0.000 0.548 53 H HN 0.711 nan 8.280 nan 0.000 0.257 54 Q N 1.489 120.901 119.800 -0.648 0.000 2.265 54 Q HA 0.339 4.679 4.340 -0.001 0.000 0.217 54 Q C -0.526 175.418 176.000 -0.094 0.000 0.916 54 Q CA 0.473 56.039 55.803 -0.395 0.000 0.948 54 Q CB -0.176 28.411 28.738 -0.252 0.000 1.020 54 Q HN 0.415 nan 8.270 nan 0.000 0.462 55 C N -0.176 119.080 119.300 -0.074 0.000 2.817 55 C HA 0.317 4.777 4.460 -0.001 0.000 0.385 55 C C 0.424 175.459 174.990 0.074 0.000 1.050 55 C CA -0.555 58.507 59.018 0.073 0.000 1.245 55 C CB 1.128 28.992 27.740 0.206 0.000 1.706 55 C HN 0.752 nan 8.230 nan 0.000 0.488 56 E N 2.285 122.527 120.200 0.070 0.000 3.242 56 E HA -0.317 4.033 4.350 -0.001 0.000 0.415 56 E C 0.146 176.794 176.600 0.080 0.000 1.511 56 E CA 3.082 59.522 56.400 0.067 0.000 1.206 56 E CB -1.428 28.316 29.700 0.072 0.000 1.484 56 E HN 1.533 nan 8.360 nan 0.000 0.468 57 I N -6.419 114.230 120.570 0.130 0.000 3.069 57 I HA 0.279 4.449 4.170 -0.001 0.000 0.324 57 I C -0.411 175.926 176.117 0.365 0.000 1.564 57 I CA -0.573 60.850 61.300 0.205 0.000 0.931 57 I CB 0.154 38.253 38.000 0.165 0.000 1.237 57 I HN 0.367 nan 8.210 nan 0.000 0.482 58 W N 1.432 122.791 121.300 0.098 0.000 2.818 58 W HA 0.475 5.134 4.660 -0.001 0.000 0.403 58 W C 1.601 178.186 176.519 0.109 0.000 0.991 58 W CA -0.273 57.146 57.345 0.124 0.000 1.925 58 W CB 0.645 30.096 29.460 -0.014 0.000 1.166 58 W HN 0.396 nan 8.180 nan 0.000 0.605 59 R N -0.193 120.379 120.500 0.119 0.000 2.383 59 R HA 0.083 4.423 4.340 -0.001 0.000 0.205 59 R C 1.274 177.535 176.300 -0.065 0.000 0.875 59 R CA 0.329 56.432 56.100 0.006 0.000 1.039 59 R CB -0.010 30.312 30.300 0.036 0.000 1.267 59 R HN 0.076 nan 8.270 nan 0.000 0.635 60 E N 0.559 120.723 120.200 -0.061 0.000 2.505 60 E HA -0.080 4.269 4.350 -0.001 0.000 0.197 60 E C 0.164 176.603 176.600 -0.268 0.000 1.111 60 E CA 0.435 56.764 56.400 -0.118 0.000 0.887 60 E CB 0.356 30.010 29.700 -0.076 0.000 0.913 60 E HN 0.194 nan 8.360 nan 0.000 0.517 61 L N -1.924 119.068 121.223 -0.385 0.000 4.914 61 L HA 0.151 4.490 4.340 -0.001 0.000 0.494 61 L C -0.201 176.059 176.870 -1.017 0.000 0.929 61 L CA 0.205 54.546 54.840 -0.831 0.000 1.912 61 L CB 0.464 41.914 42.059 -1.015 0.000 1.710 61 L HN 0.074 nan 8.230 nan 0.000 0.601 62 F N -2.740 117.009 119.950 -0.336 0.000 2.665 62 F HA 0.246 4.773 4.527 -0.001 0.000 0.328 62 F C 2.101 177.562 175.800 -0.565 0.000 0.848 62 F CA 0.700 58.383 58.000 -0.528 0.000 1.071 62 F CB -0.254 38.048 39.000 -1.164 0.000 0.906 62 F HN -0.255 nan 8.300 nan 0.000 0.654 63 S N 1.238 116.762 115.700 -0.293 0.000 2.383 63 S HA -0.099 4.370 4.470 -0.001 0.000 0.229 63 S C -0.840 173.715 174.600 -0.076 0.000 1.030 63 S CA 1.604 59.691 58.200 -0.189 0.000 1.002 63 S CB -1.084 62.083 63.200 -0.055 0.000 0.829 63 S HN 0.167 nan 8.310 nan 0.000 0.467 64 P HA -0.034 nan 4.420 nan 0.000 0.221 64 P C 0.759 178.074 177.300 0.024 0.000 1.145 64 P CA 0.861 63.959 63.100 -0.004 0.000 0.795 64 P CB -0.132 31.556 31.700 -0.019 0.000 0.775 65 L N -3.145 118.082 121.223 0.007 0.000 2.599 65 L HA 0.078 4.417 4.340 -0.001 0.000 0.230 65 L C 0.256 177.188 176.870 0.103 0.000 1.141 65 L CA -0.042 54.821 54.840 0.040 0.000 0.877 65 L CB -1.406 40.682 42.059 0.048 0.000 1.009 65 L HN 0.089 nan 8.230 nan 0.000 0.447 66 H N 0.252 119.294 119.070 -0.046 0.000 2.680 66 H HA -0.136 4.420 4.556 -0.001 0.000 0.328 66 H C 0.054 175.375 175.328 -0.012 0.000 1.139 66 H CA 0.145 56.181 56.048 -0.020 0.000 1.124 66 H CB -0.648 29.110 29.762 -0.006 0.000 1.584 66 H HN 0.477 nan 8.280 nan 0.000 0.410 67 A N 2.004 124.790 122.820 -0.058 0.000 2.311 67 A HA 0.762 5.081 4.320 -0.001 0.000 0.334 67 A C -0.347 177.332 177.584 0.158 0.000 1.139 67 A CA -0.742 51.312 52.037 0.029 0.000 0.830 67 A CB 1.254 20.259 19.000 0.009 0.000 1.234 67 A HN 0.324 nan 8.150 nan 0.000 0.483 68 L N 1.416 122.729 121.223 0.150 0.000 2.362 68 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 68 L C -0.397 176.436 176.870 -0.063 0.000 1.002 68 L CA -0.819 54.004 54.840 -0.029 0.000 0.818 68 L CB 1.960 43.781 42.059 -0.398 0.000 1.298 68 L HN 0.746 nan 8.230 nan 0.000 0.420 69 N N 2.650 121.229 118.700 -0.202 0.000 2.479 69 N HA 0.336 5.076 4.740 -0.001 0.000 0.261 69 N C -0.780 174.540 175.510 -0.317 0.000 0.979 69 N CA -0.275 52.600 53.050 -0.293 0.000 0.930 69 N CB 0.890 38.986 38.487 -0.652 0.000 1.172 69 N HN 0.499 nan 8.380 nan 0.000 0.499 70 F N 0.971 120.590 119.950 -0.552 0.000 2.837 70 F HA 0.297 4.824 4.527 -0.001 0.000 0.298 70 F C 1.589 177.200 175.800 -0.315 0.000 1.161 70 F CA -0.950 56.387 58.000 -1.105 0.000 1.353 70 F CB 0.920 39.490 39.000 -0.715 0.000 0.951 70 F HN 0.378 nan 8.300 nan 0.000 0.508 71 G N 1.511 110.338 108.800 0.044 0.000 2.415 71 G HA2 0.572 4.531 3.960 -0.001 0.000 0.269 71 G HA3 0.572 4.531 3.960 -0.001 0.000 0.269 71 G C -0.751 174.285 174.900 0.227 0.000 1.209 71 G CA -0.205 44.987 45.100 0.153 0.000 0.835 71 G HN 0.254 nan 8.290 nan 0.000 0.534 72 I N 1.305 122.001 120.570 0.210 0.000 2.512 72 I HA 0.308 4.477 4.170 -0.001 0.000 0.287 72 I C 0.845 177.060 176.117 0.163 0.000 1.069 72 I CA -0.921 60.484 61.300 0.175 0.000 1.056 72 I CB 2.112 40.188 38.000 0.126 0.000 1.229 72 I HN 0.632 nan 8.210 nan 0.000 0.429 73 G N 2.935 111.812 108.800 0.129 0.000 2.432 73 G HA2 0.389 4.348 3.960 -0.001 0.000 0.239 73 G HA3 0.389 4.348 3.960 -0.001 0.000 0.239 73 G C 0.977 175.963 174.900 0.143 0.000 1.291 73 G CA 0.718 45.892 45.100 0.123 0.000 0.863 73 G HN 1.166 nan 8.290 nan 0.000 0.560 74 G N 1.730 110.605 108.800 0.125 0.000 2.253 74 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.251 74 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.251 74 G C 0.300 175.287 174.900 0.145 0.000 0.998 74 G CA 0.434 45.600 45.100 0.111 0.000 0.621 74 G HN 0.833 nan 8.290 nan 0.000 0.524 75 D N 1.146 121.677 120.400 0.218 0.000 2.399 75 D HA 0.590 5.230 4.640 -0.001 0.000 0.241 75 D C 0.658 177.138 176.300 0.301 0.000 1.133 75 D CA 0.684 54.901 54.000 0.362 0.000 0.890 75 D CB 1.212 42.250 40.800 0.396 0.000 1.201 75 D HN 0.199 nan 8.370 nan 0.000 0.432 76 S N -0.843 115.091 115.700 0.390 0.000 2.766 76 S HA 0.280 4.750 4.470 -0.001 0.000 0.307 76 S C 1.558 176.171 174.600 0.023 0.000 1.121 76 S CA -0.424 57.796 58.200 0.032 0.000 0.980 76 S CB 1.418 64.494 63.200 -0.206 0.000 1.159 76 S HN 0.634 nan 8.310 nan 0.000 0.546 77 T N 0.566 115.127 114.554 0.013 0.000 2.665 77 T HA -0.231 4.119 4.350 -0.001 0.000 0.268 77 T C 1.800 176.526 174.700 0.043 0.000 1.035 77 T CA 1.652 63.786 62.100 0.057 0.000 1.151 77 T CB -0.637 68.266 68.868 0.058 0.000 0.862 77 T HN 0.695 nan 8.240 nan 0.000 0.438 78 Q N 1.408 121.169 119.800 -0.065 0.000 2.291 78 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 78 Q C 1.802 177.856 176.000 0.091 0.000 0.976 78 Q CA 1.881 57.663 55.803 -0.033 0.000 0.875 78 Q CB -0.865 27.809 28.738 -0.107 0.000 0.927 78 Q HN 0.848 nan 8.270 nan 0.000 0.450 79 H N -0.076 119.099 119.070 0.174 0.000 2.372 79 H HA 0.051 4.607 4.556 -0.001 0.000 0.301 79 H C 2.292 177.857 175.328 0.396 0.000 1.065 79 H CA 0.875 57.077 56.048 0.256 0.000 1.364 79 H CB 0.467 30.358 29.762 0.215 0.000 1.406 79 H HN 0.020 nan 8.280 nan 0.000 0.521 80 V N 1.081 121.244 119.914 0.416 0.000 2.427 80 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 80 V C 2.365 178.635 176.094 0.294 0.000 1.051 80 V CA 1.350 63.854 62.300 0.341 0.000 1.048 80 V CB -0.433 31.544 31.823 0.258 0.000 0.666 80 V HN 0.343 nan 8.190 nan 0.000 0.456 81 L N -1.593 119.782 121.223 0.253 0.000 2.012 81 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 81 L C 2.292 179.304 176.870 0.235 0.000 1.073 81 L CA 2.369 57.329 54.840 0.200 0.000 0.748 81 L CB -0.455 41.698 42.059 0.157 0.000 0.891 81 L HN 0.533 nan 8.230 nan 0.000 0.431 82 W N 0.899 122.282 121.300 0.137 0.000 2.338 82 W HA -0.213 4.446 4.660 -0.002 0.000 0.304 82 W C 2.729 179.316 176.519 0.112 0.000 1.212 82 W CA 1.518 58.937 57.345 0.123 0.000 1.264 82 W CB -0.053 29.495 29.460 0.147 0.000 1.142 82 W HN -0.058 nan 8.180 nan 0.000 0.512 83 R N -0.198 120.555 120.500 0.422 0.000 2.096 83 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 83 R C 2.188 178.558 176.300 0.117 0.000 1.127 83 R CA 1.662 57.891 56.100 0.216 0.000 0.968 83 R CB -0.873 29.626 30.300 0.332 0.000 0.861 83 R HN 0.320 nan 8.270 nan 0.000 0.440 84 L N 0.252 121.553 121.223 0.130 0.000 2.201 84 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 84 L C 2.172 179.047 176.870 0.009 0.000 1.105 84 L CA 0.926 55.824 54.840 0.098 0.000 0.775 84 L CB -0.154 41.971 42.059 0.111 0.000 0.913 84 L HN 0.100 nan 8.230 nan 0.000 0.440 85 E N 0.008 120.166 120.200 -0.070 0.000 2.442 85 E HA -0.038 4.311 4.350 -0.001 0.000 0.195 85 E C 0.812 177.270 176.600 -0.237 0.000 1.030 85 E CA 0.399 56.720 56.400 -0.132 0.000 0.869 85 E CB 0.219 29.839 29.700 -0.132 0.000 0.857 85 E HN 0.287 nan 8.360 nan 0.000 0.505 86 N N -0.354 118.144 118.700 -0.338 0.000 2.458 86 N HA 0.205 4.944 4.740 -0.001 0.000 0.274 86 N C 0.164 175.632 175.510 -0.070 0.000 1.242 86 N CA 0.548 53.373 53.050 -0.375 0.000 0.904 86 N CB 1.369 39.225 38.487 -1.052 0.000 1.206 86 N HN 0.261 nan 8.380 nan 0.000 0.510 87 G N 0.890 109.669 108.800 -0.035 0.000 2.352 87 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.204 87 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.204 87 G C 0.812 175.721 174.900 0.014 0.000 1.004 87 G CA -0.308 44.785 45.100 -0.010 0.000 0.648 87 G HN 0.350 nan 8.290 nan 0.000 0.491 88 E N -0.029 120.210 120.200 0.066 0.000 2.338 88 E HA 0.181 4.530 4.350 -0.001 0.000 0.197 88 E C 1.985 178.710 176.600 0.209 0.000 1.007 88 E CA 0.539 57.004 56.400 0.109 0.000 0.849 88 E CB -0.010 29.770 29.700 0.134 0.000 0.774 88 E HN 0.539 nan 8.360 nan 0.000 0.506 89 L N 1.029 122.320 121.223 0.112 0.000 2.628 89 L HA 0.091 4.430 4.340 -0.001 0.000 0.229 89 L C 0.382 177.261 176.870 0.015 0.000 1.137 89 L CA -0.037 54.854 54.840 0.085 0.000 0.909 89 L CB 0.212 42.302 42.059 0.053 0.000 1.137 89 L HN -0.017 nan 8.230 nan 0.000 0.470 90 E N -1.065 119.104 120.200 -0.052 0.000 2.254 90 E HA 0.207 4.557 4.350 -0.001 0.000 0.261 90 E C 0.328 176.820 176.600 -0.180 0.000 1.051 90 E CA -0.634 55.614 56.400 -0.253 0.000 0.902 90 E CB 0.497 29.854 29.700 -0.573 0.000 1.168 90 E HN 0.124 nan 8.360 nan 0.000 0.423 91 H N -1.671 117.428 119.070 0.049 0.000 3.612 91 H HA -0.216 4.340 4.556 -0.000 0.000 0.212 91 H C 0.540 175.905 175.328 0.061 0.000 1.041 91 H CA 1.468 57.547 56.048 0.052 0.000 1.205 91 H CB -2.025 27.770 29.762 0.055 0.000 1.159 91 H HN 0.529 nan 8.280 nan 0.000 0.323 92 I N -2.758 117.890 120.570 0.132 0.000 3.042 92 I HA 0.677 4.847 4.170 -0.001 0.000 0.310 92 I C 0.301 176.455 176.117 0.061 0.000 1.117 92 I CA -1.315 60.049 61.300 0.107 0.000 1.003 92 I CB 2.869 40.941 38.000 0.120 0.000 1.228 92 I HN -0.004 nan 8.210 nan 0.000 0.443 93 R N 3.258 123.788 120.500 0.050 0.000 2.684 93 R HA 0.414 4.753 4.340 -0.001 0.000 0.252 93 R C -2.807 173.504 176.300 0.018 0.000 1.628 93 R CA -1.268 54.849 56.100 0.029 0.000 1.622 93 R CB 0.833 31.148 30.300 0.025 0.000 1.418 93 R HN 0.547 nan 8.270 nan 0.000 0.697 94 P HA 0.064 nan 4.420 nan 0.000 0.272 94 P C -0.384 176.908 177.300 -0.015 0.000 1.230 94 P CA -0.190 62.907 63.100 -0.006 0.000 0.788 94 P CB 1.179 32.861 31.700 -0.030 0.000 0.949 95 K N 0.603 120.990 120.400 -0.021 0.000 2.262 95 K HA 0.217 4.537 4.320 -0.001 0.000 0.200 95 K C 0.761 177.340 176.600 -0.034 0.000 1.049 95 K CA 0.777 57.050 56.287 -0.022 0.000 0.979 95 K CB 0.181 32.668 32.500 -0.022 0.000 0.773 95 K HN 0.475 nan 8.250 nan 0.000 0.474 96 I N 0.925 121.459 120.570 -0.060 0.000 2.722 96 I HA 0.201 4.370 4.170 -0.001 0.000 0.295 96 I C -1.142 174.892 176.117 -0.139 0.000 1.161 96 I CA -1.065 60.182 61.300 -0.088 0.000 1.032 96 I CB 2.812 40.750 38.000 -0.103 0.000 1.244 96 I HN -0.355 nan 8.210 nan 0.000 0.421 97 V N 6.069 125.902 119.914 -0.135 0.000 2.487 97 V HA 0.403 4.522 4.120 -0.001 0.000 0.298 97 V C -0.318 175.665 176.094 -0.185 0.000 1.028 97 V CA -0.690 61.515 62.300 -0.158 0.000 0.860 97 V CB 2.192 33.968 31.823 -0.079 0.000 0.991 97 V HN 0.384 nan 8.190 nan 0.000 0.427 98 V N 5.919 125.658 119.914 -0.292 0.000 2.394 98 V HA 0.494 4.614 4.120 -0.001 0.000 0.282 98 V C -0.114 175.956 176.094 -0.041 0.000 1.031 98 V CA -0.505 61.644 62.300 -0.251 0.000 0.881 98 V CB 1.735 33.222 31.823 -0.560 0.000 0.982 98 V HN 0.600 nan 8.190 nan 0.000 0.451 99 V N 4.269 124.203 119.914 0.033 0.000 2.459 99 V HA 0.527 4.647 4.120 -0.001 0.000 0.295 99 V C -0.918 175.337 176.094 0.269 0.000 1.029 99 V CA -0.510 61.878 62.300 0.146 0.000 0.874 99 V CB 2.001 33.890 31.823 0.111 0.000 0.985 99 V HN 0.923 nan 8.190 nan 0.000 0.438 100 W N 5.630 126.994 121.300 0.107 0.000 2.362 100 W HA 0.719 5.378 4.660 -0.001 0.000 0.286 100 W C -1.606 174.983 176.519 0.118 0.000 1.036 100 W CA -0.818 56.596 57.345 0.115 0.000 1.236 100 W CB 1.249 30.791 29.460 0.138 0.000 1.142 100 W HN 0.402 nan 8.180 nan 0.000 0.317 101 V N 2.517 122.626 119.914 0.326 0.000 3.188 101 V HA 0.918 5.037 4.120 -0.001 0.000 0.305 101 V C 0.371 176.551 176.094 0.144 0.000 1.232 101 V CA -0.300 62.095 62.300 0.159 0.000 1.043 101 V CB 1.396 33.316 31.823 0.160 0.000 1.068 101 V HN 0.583 nan 8.190 nan 0.000 0.439 102 G N 0.544 109.383 108.800 0.064 0.000 2.905 102 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.196 102 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.196 102 G C 1.004 175.889 174.900 -0.025 0.000 1.044 102 G CA 0.872 46.000 45.100 0.047 0.000 0.778 102 G HN 0.907 nan 8.290 nan 0.000 0.474 103 T N 1.186 115.715 114.554 -0.043 0.000 2.881 103 T HA -0.056 4.293 4.350 -0.001 0.000 0.270 103 T C 1.970 176.518 174.700 -0.252 0.000 1.068 103 T CA 2.020 64.066 62.100 -0.091 0.000 1.131 103 T CB -0.329 68.487 68.868 -0.087 0.000 0.871 103 T HN 0.338 nan 8.240 nan 0.000 0.479 104 N N 1.586 120.116 118.700 -0.284 0.000 2.412 104 N HA 0.073 4.813 4.740 -0.001 0.000 0.184 104 N C 0.482 175.606 175.510 -0.643 0.000 1.101 104 N CA 0.119 52.877 53.050 -0.487 0.000 0.881 104 N CB -0.214 38.176 38.487 -0.162 0.000 0.969 104 N HN 0.464 nan 8.380 nan 0.000 0.459 105 N N 2.197 120.649 118.700 -0.413 0.000 3.167 105 N HA -0.041 4.698 4.740 -0.001 0.000 0.318 105 N C -0.506 174.777 175.510 -0.379 0.000 1.268 105 N CA 0.272 53.120 53.050 -0.337 0.000 1.197 105 N CB -0.070 38.376 38.487 -0.068 0.000 1.464 105 N HN 0.247 nan 8.380 nan 0.000 0.555 106 H N -0.158 118.797 119.070 -0.192 0.000 2.848 106 H HA 0.084 4.639 4.556 -0.001 0.000 0.341 106 H C 1.601 176.790 175.328 -0.232 0.000 1.060 106 H CA 0.859 56.817 56.048 -0.150 0.000 1.444 106 H CB 1.077 30.780 29.762 -0.099 0.000 1.446 106 H HN 0.546 nan 8.280 nan 0.000 0.583 107 G N 2.177 110.976 108.800 -0.002 0.000 2.213 107 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 107 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 107 G C -0.013 174.946 174.900 0.098 0.000 0.991 107 G CA -0.052 45.044 45.100 -0.006 0.000 0.629 107 G HN 0.778 nan 8.290 nan 0.000 0.517 108 H N 1.105 120.187 119.070 0.019 0.000 2.472 108 H HA 0.560 5.115 4.556 -0.001 0.000 0.338 108 H C 0.794 176.128 175.328 0.010 0.000 1.133 108 H CA -0.351 55.699 56.048 0.003 0.000 1.216 108 H CB 1.450 31.203 29.762 -0.016 0.000 1.497 108 H HN 0.327 nan 8.280 nan 0.000 0.500 109 T N -0.779 113.855 114.554 0.132 0.000 2.828 109 T HA 0.240 4.590 4.350 -0.001 0.000 0.290 109 T C 1.560 176.299 174.700 0.065 0.000 1.019 109 T CA -0.313 61.832 62.100 0.075 0.000 1.031 109 T CB 1.235 70.130 68.868 0.044 0.000 1.001 109 T HN 0.713 nan 8.240 nan 0.000 0.531 110 A N 0.719 123.568 122.820 0.047 0.000 1.940 110 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 110 A C 2.176 179.775 177.584 0.026 0.000 1.176 110 A CA 1.828 53.888 52.037 0.039 0.000 0.631 110 A CB -1.029 17.989 19.000 0.029 0.000 0.814 110 A HN 0.923 nan 8.150 nan 0.000 0.446 111 E N -0.034 120.177 120.200 0.018 0.000 2.072 111 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 111 E C 2.252 178.852 176.600 0.000 0.000 0.985 111 E CA 1.471 57.874 56.400 0.005 0.000 0.801 111 E CB -0.295 29.406 29.700 0.001 0.000 0.750 111 E HN 0.763 nan 8.360 nan 0.000 0.452 112 Q N 0.110 119.909 119.800 -0.001 0.000 2.020 112 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 112 Q C 2.314 178.305 176.000 -0.015 0.000 0.982 112 Q CA 1.583 57.366 55.803 -0.033 0.000 0.838 112 Q CB -0.215 28.480 28.738 -0.073 0.000 0.899 112 Q HN 0.159 nan 8.270 nan 0.000 0.423 113 V N 0.853 120.788 119.914 0.034 0.000 2.332 113 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 113 V C 2.221 178.340 176.094 0.042 0.000 1.055 113 V CA 2.207 64.541 62.300 0.057 0.000 1.038 113 V CB -0.936 30.932 31.823 0.075 0.000 0.651 113 V HN 0.458 nan 8.190 nan 0.000 0.450 114 T N 0.357 114.928 114.554 0.029 0.000 2.720 114 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 114 T C 1.914 176.624 174.700 0.017 0.000 1.037 114 T CA 1.614 63.726 62.100 0.020 0.000 1.144 114 T CB -0.675 68.193 68.868 0.000 0.000 0.864 114 T HN 0.637 nan 8.240 nan 0.000 0.444 115 G N 0.843 109.647 108.800 0.006 0.000 2.422 115 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.218 115 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.218 115 G C 1.718 176.624 174.900 0.010 0.000 1.146 115 G CA 0.961 46.063 45.100 0.003 0.000 0.769 115 G HN 0.568 nan 8.290 nan 0.000 0.547 116 G N 1.091 109.897 108.800 0.010 0.000 2.446 116 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 116 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 116 G C 1.769 176.697 174.900 0.047 0.000 1.168 116 G CA 0.854 45.968 45.100 0.023 0.000 0.771 116 G HN 0.443 nan 8.290 nan 0.000 0.551 117 I N 0.311 120.914 120.570 0.056 0.000 2.179 117 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 117 I C 2.811 178.960 176.117 0.052 0.000 1.088 117 I CA 1.292 62.634 61.300 0.070 0.000 1.357 117 I CB -0.164 37.887 38.000 0.085 0.000 1.051 117 I HN 0.115 nan 8.210 nan 0.000 0.409 118 K N 0.851 121.275 120.400 0.041 0.000 2.152 118 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 118 K C 2.181 178.807 176.600 0.043 0.000 1.048 118 K CA 1.497 57.808 56.287 0.040 0.000 0.933 118 K CB -0.265 32.257 32.500 0.037 0.000 0.721 118 K HN 0.335 nan 8.250 nan 0.000 0.447 119 A N 1.090 123.934 122.820 0.040 0.000 1.930 119 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 119 A C 2.071 179.684 177.584 0.048 0.000 1.175 119 A CA 1.077 53.138 52.037 0.041 0.000 0.627 119 A CB -0.445 18.576 19.000 0.036 0.000 0.815 119 A HN 0.158 nan 8.150 nan 0.000 0.443 120 I N -0.519 120.084 120.570 0.056 0.000 2.202 120 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 120 I C 2.364 178.508 176.117 0.046 0.000 1.091 120 I CA 1.138 62.477 61.300 0.064 0.000 1.368 120 I CB -0.355 37.695 38.000 0.083 0.000 1.058 120 I HN 0.148 nan 8.210 nan 0.000 0.410 121 V N 0.531 120.463 119.914 0.030 0.000 2.287 121 V HA -0.332 3.787 4.120 -0.001 0.000 0.248 121 V C 2.481 178.587 176.094 0.020 0.000 1.053 121 V CA 2.170 64.467 62.300 -0.005 0.000 1.027 121 V CB -0.733 31.054 31.823 -0.060 0.000 0.646 121 V HN 0.448 nan 8.190 nan 0.000 0.447 122 Q N 0.072 119.900 119.800 0.047 0.000 2.096 122 Q HA -0.210 4.129 4.340 -0.001 0.000 0.204 122 Q C 2.072 178.097 176.000 0.042 0.000 0.982 122 Q CA 1.995 57.834 55.803 0.060 0.000 0.850 122 Q CB -0.617 28.155 28.738 0.056 0.000 0.901 122 Q HN 0.643 nan 8.270 nan 0.000 0.422 123 L N -0.772 120.473 121.223 0.038 0.000 2.017 123 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 123 L C 1.991 178.878 176.870 0.029 0.000 1.073 123 L CA 1.320 56.179 54.840 0.033 0.000 0.745 123 L CB -0.249 41.834 42.059 0.040 0.000 0.894 123 L HN 0.174 nan 8.230 nan 0.000 0.432 124 V N 0.413 120.345 119.914 0.029 0.000 2.427 124 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 124 V C 2.173 178.277 176.094 0.017 0.000 1.051 124 V CA 1.816 64.129 62.300 0.021 0.000 1.048 124 V CB -0.911 30.920 31.823 0.012 0.000 0.666 124 V HN 0.534 nan 8.190 nan 0.000 0.456 125 N N 0.179 118.893 118.700 0.024 0.000 2.309 125 N HA -0.135 4.604 4.740 -0.001 0.000 0.182 125 N C 1.793 177.319 175.510 0.027 0.000 1.018 125 N CA 1.202 54.273 53.050 0.033 0.000 0.876 125 N CB -0.111 38.417 38.487 0.069 0.000 0.972 125 N HN 0.632 nan 8.380 nan 0.000 0.434 126 E N 0.382 120.596 120.200 0.024 0.000 2.086 126 E HA 0.059 4.408 4.350 -0.001 0.000 0.190 126 E C 1.854 178.460 176.600 0.010 0.000 0.975 126 E CA 0.458 56.868 56.400 0.016 0.000 0.813 126 E CB 0.120 29.829 29.700 0.015 0.000 0.768 126 E HN 0.312 nan 8.360 nan 0.000 0.457 127 R N 0.251 120.757 120.500 0.010 0.000 2.127 127 R HA 0.066 4.406 4.340 -0.001 0.000 0.217 127 R C 0.752 177.056 176.300 0.006 0.000 1.074 127 R CA 0.655 56.758 56.100 0.004 0.000 0.991 127 R CB 0.269 30.571 30.300 0.003 0.000 0.895 127 R HN 0.027 nan 8.270 nan 0.000 0.450 128 Q N 0.365 120.170 119.800 0.009 0.000 2.656 128 Q HA 0.176 4.515 4.340 -0.001 0.000 0.389 128 Q C -2.002 174.002 176.000 0.008 0.000 0.883 128 Q CA -1.523 54.285 55.803 0.008 0.000 1.056 128 Q CB 1.482 30.225 28.738 0.008 0.000 1.391 128 Q HN 0.146 nan 8.270 nan 0.000 0.399 129 P HA -0.234 nan 4.420 nan 0.000 0.218 129 P C 1.124 178.431 177.300 0.010 0.000 1.146 129 P CA 1.417 64.524 63.100 0.012 0.000 0.813 129 P CB 0.364 32.070 31.700 0.011 0.000 0.778 130 Q N 0.312 120.117 119.800 0.007 0.000 2.378 130 Q HA 0.090 4.430 4.340 -0.001 0.000 0.205 130 Q C 0.862 176.864 176.000 0.004 0.000 0.954 130 Q CA 0.519 56.325 55.803 0.006 0.000 0.901 130 Q CB -0.974 27.767 28.738 0.004 0.000 0.981 130 Q HN 0.144 nan 8.270 nan 0.000 0.483 131 A N 1.217 124.037 122.820 -0.000 0.000 2.286 131 A HA 0.611 4.930 4.320 -0.001 0.000 0.286 131 A C -0.391 177.189 177.584 -0.007 0.000 1.097 131 A CA -0.631 51.401 52.037 -0.008 0.000 0.821 131 A CB 0.659 19.649 19.000 -0.018 0.000 1.076 131 A HN 0.251 nan 8.150 nan 0.000 0.490 132 R N 0.009 120.504 120.500 -0.007 0.000 2.474 132 R HA 0.545 4.884 4.340 -0.001 0.000 0.295 132 R C -1.270 175.013 176.300 -0.029 0.000 0.980 132 R CA -0.531 55.570 56.100 0.001 0.000 0.934 132 R CB 1.772 32.112 30.300 0.066 0.000 1.101 132 R HN 0.488 nan 8.270 nan 0.000 0.469 133 V N 3.493 123.365 119.914 -0.070 0.000 2.472 133 V HA 0.347 4.466 4.120 -0.001 0.000 0.290 133 V C -0.238 175.815 176.094 -0.068 0.000 1.037 133 V CA -0.731 61.518 62.300 -0.085 0.000 0.908 133 V CB 1.860 33.615 31.823 -0.113 0.000 0.985 133 V HN 0.427 nan 8.190 nan 0.000 0.454 134 V N 5.329 125.208 119.914 -0.059 0.000 2.378 134 V HA 0.403 4.522 4.120 -0.001 0.000 0.288 134 V C -0.227 175.831 176.094 -0.060 0.000 1.016 134 V CA -0.516 61.758 62.300 -0.044 0.000 0.840 134 V CB 1.897 33.675 31.823 -0.074 0.000 0.994 134 V HN 0.626 nan 8.190 nan 0.000 0.431 135 V N 6.788 126.684 119.914 -0.029 0.000 2.394 135 V HA 0.444 4.563 4.120 -0.001 0.000 0.282 135 V C 0.053 176.059 176.094 -0.147 0.000 1.031 135 V CA -0.460 61.845 62.300 0.009 0.000 0.881 135 V CB 1.652 33.567 31.823 0.153 0.000 0.982 135 V HN 0.624 nan 8.190 nan 0.000 0.451 136 L N 3.830 124.916 121.223 -0.228 0.000 2.334 136 L HA 0.576 4.915 4.340 -0.001 0.000 0.277 136 L C 1.130 177.830 176.870 -0.283 0.000 1.075 136 L CA -0.178 54.346 54.840 -0.528 0.000 0.804 136 L CB 1.147 42.542 42.059 -1.107 0.000 1.174 136 L HN 0.777 nan 8.230 nan 0.000 0.438 137 G N 3.038 111.620 108.800 -0.363 0.000 2.491 137 G HA2 0.317 4.276 3.960 -0.001 0.000 0.242 137 G HA3 0.317 4.276 3.960 -0.001 0.000 0.242 137 G C -0.152 174.939 174.900 0.317 0.000 1.266 137 G CA -0.661 44.509 45.100 0.117 0.000 0.844 137 G HN 0.439 nan 8.290 nan 0.000 0.571 138 L N 1.406 122.858 121.223 0.382 0.000 2.455 138 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 138 L C 0.676 177.730 176.870 0.307 0.000 1.174 138 L CA -0.236 54.825 54.840 0.369 0.000 0.869 138 L CB 0.430 42.629 42.059 0.234 0.000 1.130 138 L HN 0.267 nan 8.230 nan 0.000 0.474 139 L N 5.077 126.490 121.223 0.316 0.000 2.439 139 L HA 0.363 4.702 4.340 -0.001 0.000 0.261 139 L C -1.739 175.220 176.870 0.149 0.000 1.153 139 L CA -1.763 53.231 54.840 0.256 0.000 0.808 139 L CB 0.695 42.913 42.059 0.265 0.000 1.126 139 L HN 0.439 nan 8.230 nan 0.000 0.460 140 P HA 0.220 nan 4.420 nan 0.000 0.272 140 P C -1.401 175.920 177.300 0.034 0.000 1.240 140 P CA -0.347 62.809 63.100 0.094 0.000 0.791 140 P CB 0.838 32.605 31.700 0.112 0.000 0.978 141 R N -1.514 118.995 120.500 0.015 0.000 2.752 141 R HA 0.724 5.063 4.340 -0.001 0.000 0.271 141 R C -0.637 175.660 176.300 -0.005 0.000 1.026 141 R CA -0.734 55.356 56.100 -0.017 0.000 0.901 141 R CB 0.626 30.904 30.300 -0.036 0.000 1.243 141 R HN 0.736 nan 8.270 nan 0.000 0.463 142 G N 0.522 109.323 108.800 0.001 0.000 2.722 142 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 142 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 142 G C 0.041 174.859 174.900 -0.137 0.000 1.282 142 G CA 0.182 45.255 45.100 -0.044 0.000 0.817 142 G HN 0.835 nan 8.290 nan 0.000 0.605 143 Q N -0.202 119.346 119.800 -0.420 0.000 2.079 143 Q HA -0.057 4.283 4.340 -0.001 0.000 0.200 143 Q C 0.830 176.465 176.000 -0.609 0.000 0.974 143 Q CA 1.262 56.628 55.803 -0.729 0.000 0.840 143 Q CB 0.080 28.086 28.738 -1.221 0.000 0.898 143 Q HN 0.752 nan 8.270 nan 0.000 0.430 144 H N -0.949 118.033 119.070 -0.146 0.000 2.737 144 H HA 0.376 4.931 4.556 -0.001 0.000 0.358 144 H C -2.356 172.946 175.328 -0.042 0.000 1.187 144 H CA -2.478 53.526 56.048 -0.072 0.000 1.221 144 H CB 0.978 30.696 29.762 -0.073 0.000 1.799 144 H HN 0.009 nan 8.280 nan 0.000 0.568 145 P HA -0.019 nan 4.420 nan 0.000 0.264 145 P C -0.153 177.175 177.300 0.047 0.000 1.183 145 P CA 0.507 63.645 63.100 0.062 0.000 0.763 145 P CB 0.430 32.165 31.700 0.058 0.000 0.807 146 N N 2.188 120.906 118.700 0.031 0.000 2.961 146 N HA 0.213 4.952 4.740 -0.001 0.000 0.245 146 N C -2.857 172.666 175.510 0.021 0.000 1.404 146 N CA -1.820 51.242 53.050 0.020 0.000 0.880 146 N CB 0.904 39.398 38.487 0.012 0.000 1.461 146 N HN -0.071 nan 8.380 nan 0.000 0.510 147 P HA -0.080 nan 4.420 nan 0.000 0.217 147 P C 1.511 178.831 177.300 0.032 0.000 1.151 147 P CA 1.048 64.161 63.100 0.021 0.000 0.849 147 P CB 0.239 31.948 31.700 0.015 0.000 0.787 148 L N -1.256 119.987 121.223 0.034 0.000 2.141 148 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 148 L C 2.517 179.417 176.870 0.051 0.000 1.094 148 L CA 1.671 56.542 54.840 0.052 0.000 0.763 148 L CB -0.885 41.210 42.059 0.059 0.000 0.908 148 L HN -0.119 nan 8.230 nan 0.000 0.437 149 R N -0.309 120.216 120.500 0.042 0.000 2.073 149 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 149 R C 2.210 178.540 176.300 0.050 0.000 1.134 149 R CA 1.524 57.653 56.100 0.047 0.000 0.952 149 R CB -0.354 29.971 30.300 0.042 0.000 0.850 149 R HN 0.474 nan 8.270 nan 0.000 0.433 150 E N 0.517 120.742 120.200 0.042 0.000 2.058 150 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 150 E C 2.048 178.674 176.600 0.043 0.000 0.997 150 E CA 0.914 57.338 56.400 0.040 0.000 0.801 150 E CB -0.036 29.683 29.700 0.032 0.000 0.746 150 E HN 0.138 nan 8.360 nan 0.000 0.450 151 K N 0.971 121.399 120.400 0.046 0.000 2.009 151 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 151 K C 1.826 178.460 176.600 0.057 0.000 1.049 151 K CA 1.329 57.646 56.287 0.049 0.000 0.929 151 K CB -0.172 32.361 32.500 0.056 0.000 0.714 151 K HN 0.006 nan 8.250 nan 0.000 0.440 152 N N 0.821 119.561 118.700 0.066 0.000 2.104 152 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 152 N C 1.850 177.416 175.510 0.093 0.000 1.024 152 N CA 1.078 54.178 53.050 0.084 0.000 0.853 152 N CB -0.310 38.233 38.487 0.092 0.000 1.008 152 N HN 0.256 nan 8.380 nan 0.000 0.424 153 R N 0.551 121.099 120.500 0.080 0.000 2.096 153 R HA -0.058 4.281 4.340 -0.001 0.000 0.235 153 R C 2.044 178.375 176.300 0.052 0.000 1.127 153 R CA 1.162 57.307 56.100 0.076 0.000 0.968 153 R CB 0.023 30.361 30.300 0.063 0.000 0.861 153 R HN 0.006 nan 8.270 nan 0.000 0.440 154 R N 0.163 120.687 120.500 0.040 0.000 2.092 154 R HA -0.035 4.304 4.340 -0.001 0.000 0.231 154 R C 1.928 178.232 176.300 0.007 0.000 1.119 154 R CA 1.499 57.610 56.100 0.019 0.000 0.970 154 R CB -0.646 29.666 30.300 0.021 0.000 0.864 154 R HN 0.122 nan 8.270 nan 0.000 0.440 155 V N 1.605 121.536 119.914 0.028 0.000 2.343 155 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 155 V C 1.711 177.794 176.094 -0.019 0.000 1.051 155 V CA 2.143 64.457 62.300 0.022 0.000 1.036 155 V CB -0.660 31.202 31.823 0.065 0.000 0.654 155 V HN 0.387 nan 8.190 nan 0.000 0.451 156 N N 0.170 118.880 118.700 0.017 0.000 2.120 156 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 156 N C 1.814 177.142 175.510 -0.304 0.000 1.024 156 N CA 1.511 54.521 53.050 -0.067 0.000 0.852 156 N CB -0.321 38.292 38.487 0.210 0.000 1.003 156 N HN 0.605 nan 8.380 nan 0.000 0.424 157 E N 0.672 120.791 120.200 -0.136 0.000 2.038 157 E HA -0.118 4.232 4.350 -0.001 0.000 0.195 157 E C 2.084 178.582 176.600 -0.171 0.000 1.000 157 E CA 0.836 57.155 56.400 -0.134 0.000 0.803 157 E CB -0.185 29.482 29.700 -0.055 0.000 0.750 157 E HN 0.281 nan 8.360 nan 0.000 0.448 158 L N 0.433 121.579 121.223 -0.128 0.000 2.046 158 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 158 L C 2.467 179.244 176.870 -0.155 0.000 1.077 158 L CA 0.650 55.426 54.840 -0.107 0.000 0.747 158 L CB -0.330 41.694 42.059 -0.058 0.000 0.896 158 L HN 0.058 nan 8.230 nan 0.000 0.432 159 V N -0.369 119.406 119.914 -0.233 0.000 2.358 159 V HA -0.246 3.873 4.120 -0.001 0.000 0.246 159 V C 2.647 178.485 176.094 -0.426 0.000 1.047 159 V CA 1.579 63.717 62.300 -0.269 0.000 1.035 159 V CB -0.644 31.039 31.823 -0.234 0.000 0.658 159 V HN 0.426 nan 8.190 nan 0.000 0.452 160 R N 0.195 120.235 120.500 -0.767 0.000 2.091 160 R HA -0.209 4.131 4.340 -0.001 0.000 0.238 160 R C 2.290 178.460 176.300 -0.217 0.000 1.136 160 R CA 1.813 57.533 56.100 -0.634 0.000 0.959 160 R CB -0.407 29.556 30.300 -0.561 0.000 0.856 160 R HN 0.508 nan 8.270 nan 0.000 0.437 161 A N 0.545 123.261 122.820 -0.174 0.000 1.873 161 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 161 A C 2.320 179.877 177.584 -0.045 0.000 1.186 161 A CA 1.615 53.604 52.037 -0.080 0.000 0.616 161 A CB -0.753 18.206 19.000 -0.068 0.000 0.823 161 A HN 0.510 nan 8.150 nan 0.000 0.442 162 A N -1.342 121.447 122.820 -0.051 0.000 2.015 162 A HA 0.085 4.405 4.320 -0.001 0.000 0.219 162 A C 1.909 179.521 177.584 0.047 0.000 1.163 162 A CA 1.539 53.575 52.037 -0.002 0.000 0.646 162 A CB -0.333 18.666 19.000 -0.003 0.000 0.806 162 A HN 0.391 nan 8.150 nan 0.000 0.448 163 L N -1.021 120.215 121.223 0.021 0.000 2.416 163 L HA 0.295 4.635 4.340 -0.001 0.000 0.216 163 L C 1.502 178.428 176.870 0.093 0.000 1.098 163 L CA 0.712 55.591 54.840 0.063 0.000 0.840 163 L CB -0.512 41.574 42.059 0.045 0.000 0.981 163 L HN 0.290 nan 8.230 nan 0.000 0.462 164 A N -0.625 122.232 122.820 0.062 0.000 2.451 164 A HA 0.468 4.788 4.320 -0.001 0.000 0.266 164 A C 1.398 179.020 177.584 0.065 0.000 1.119 164 A CA 0.534 52.613 52.037 0.071 0.000 0.786 164 A CB -0.606 18.421 19.000 0.043 0.000 1.061 164 A HN 0.642 nan 8.150 nan 0.000 0.503 165 G N 1.440 110.285 108.800 0.075 0.000 2.194 165 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.236 165 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.236 165 G C 0.188 175.116 174.900 0.047 0.000 0.987 165 G CA 0.479 45.608 45.100 0.049 0.000 0.635 165 G HN 1.308 nan 8.290 nan 0.000 0.520 166 H N 2.486 121.542 119.070 -0.024 0.000 2.819 166 H HA 0.406 4.962 4.556 -0.001 0.000 0.303 166 H C 0.157 175.440 175.328 -0.075 0.000 1.058 166 H CA -0.670 55.347 56.048 -0.052 0.000 1.471 166 H CB 1.305 31.023 29.762 -0.073 0.000 1.480 166 H HN 0.094 nan 8.280 nan 0.000 0.517 167 P HA -0.233 nan 4.420 nan 0.000 0.216 167 P C -0.262 177.089 177.300 0.085 0.000 1.157 167 P CA 1.537 64.668 63.100 0.053 0.000 0.880 167 P CB 0.269 31.961 31.700 -0.013 0.000 0.791 168 R N -0.789 119.821 120.500 0.183 0.000 2.701 168 R HA 0.757 5.096 4.340 -0.001 0.000 0.281 168 R C -0.822 175.333 176.300 -0.243 0.000 1.367 168 R CA -0.571 55.512 56.100 -0.028 0.000 1.510 168 R CB 0.727 31.045 30.300 0.031 0.000 1.306 168 R HN -0.003 nan 8.270 nan 0.000 0.682 169 A N 1.562 124.047 122.820 -0.558 0.000 2.513 169 A HA 0.568 4.887 4.320 -0.001 0.000 0.296 169 A C -1.595 175.578 177.584 -0.684 0.000 1.052 169 A CA -0.770 50.889 52.037 -0.630 0.000 0.714 169 A CB 1.238 19.660 19.000 -0.965 0.000 1.279 169 A HN 0.485 nan 8.150 nan 0.000 0.397 170 H N 1.296 120.332 119.070 -0.055 0.000 2.667 170 H HA 0.473 5.028 4.556 -0.001 0.000 0.353 170 H C -1.664 173.686 175.328 0.036 0.000 1.072 170 H CA -0.473 55.577 56.048 0.003 0.000 1.214 170 H CB 1.910 31.657 29.762 -0.024 0.000 1.600 170 H HN 0.624 nan 8.280 nan 0.000 0.527 171 F N 3.745 123.730 119.950 0.058 0.000 2.408 171 F HA 0.385 4.911 4.527 -0.001 0.000 0.344 171 F C -1.048 174.758 175.800 0.011 0.000 1.112 171 F CA -0.948 57.061 58.000 0.015 0.000 1.096 171 F CB 0.708 39.715 39.000 0.011 0.000 1.129 171 F HN 0.333 nan 8.300 nan 0.000 0.486 172 L N 6.892 127.589 121.223 -0.875 0.000 2.406 172 L HA 0.374 4.713 4.340 -0.001 0.000 0.270 172 L C -1.274 175.080 176.870 -0.860 0.000 0.982 172 L CA -0.357 54.101 54.840 -0.637 0.000 0.843 172 L CB 1.138 42.984 42.059 -0.354 0.000 1.225 172 L HN 0.581 nan 8.230 nan 0.000 0.412 173 D N 4.469 124.512 120.400 -0.594 0.000 2.453 173 D HA 0.299 4.938 4.640 -0.001 0.000 0.223 173 D C 0.494 176.679 176.300 -0.192 0.000 1.183 173 D CA 0.143 53.949 54.000 -0.323 0.000 0.933 173 D CB 1.577 42.378 40.800 0.002 0.000 1.038 173 D HN 0.716 nan 8.370 nan 0.000 0.513 174 A N 3.660 126.355 122.820 -0.208 0.000 2.359 174 A HA 0.032 4.351 4.320 -0.001 0.000 0.240 174 A C 0.675 178.210 177.584 -0.082 0.000 1.306 174 A CA -0.346 51.610 52.037 -0.134 0.000 0.898 174 A CB -0.101 18.805 19.000 -0.158 0.000 0.956 174 A HN 0.403 nan 8.150 nan 0.000 0.497 175 D N 0.932 121.286 120.400 -0.077 0.000 2.316 175 D HA 0.234 4.873 4.640 -0.001 0.000 0.245 175 D C -1.219 174.912 176.300 -0.282 0.000 1.171 175 D CA -1.869 52.039 54.000 -0.154 0.000 0.856 175 D CB 1.224 42.019 40.800 -0.008 0.000 1.090 175 D HN 0.151 nan 8.370 nan 0.000 0.476 176 P HA 0.176 nan 4.420 nan 0.000 0.245 176 P C 0.316 177.421 177.300 -0.326 0.000 1.212 176 P CA 0.168 63.046 63.100 -0.370 0.000 0.774 176 P CB 0.356 31.818 31.700 -0.396 0.000 0.999 177 G N 0.004 108.571 108.800 -0.387 0.000 2.455 177 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.169 177 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.169 177 G C 0.252 175.024 174.900 -0.213 0.000 1.074 177 G CA -0.421 44.556 45.100 -0.205 0.000 0.796 177 G HN 0.166 nan 8.290 nan 0.000 0.489 178 F N -0.338 119.554 119.950 -0.096 0.000 2.250 178 F HA 0.013 4.539 4.527 -0.001 0.000 0.301 178 F C 1.798 177.379 175.800 -0.365 0.000 1.077 178 F CA 0.820 58.707 58.000 -0.189 0.000 1.348 178 F CB 0.208 39.148 39.000 -0.099 0.000 1.040 178 F HN 0.179 nan 8.300 nan 0.000 0.509 179 V N 0.857 120.735 119.914 -0.061 0.000 2.427 179 V HA 0.054 4.173 4.120 -0.001 0.000 0.268 179 V C -0.040 175.977 176.094 -0.129 0.000 1.046 179 V CA -0.503 61.738 62.300 -0.099 0.000 0.970 179 V CB 0.090 31.916 31.823 0.005 0.000 1.001 179 V HN 0.129 nan 8.190 nan 0.000 0.476 180 H N 2.094 121.214 119.070 0.084 0.000 2.534 180 H HA 0.152 4.708 4.556 -0.001 0.000 0.364 180 H C 1.613 176.974 175.328 0.055 0.000 1.328 180 H CA 0.185 56.273 56.048 0.066 0.000 1.415 180 H CB 0.731 30.536 29.762 0.071 0.000 1.573 180 H HN 0.721 nan 8.280 nan 0.000 0.601 181 S N -0.033 115.787 115.700 0.200 0.000 2.420 181 S HA -0.225 4.245 4.470 -0.001 0.000 0.237 181 S C 1.139 175.802 174.600 0.104 0.000 1.023 181 S CA 1.574 59.843 58.200 0.116 0.000 0.991 181 S CB -0.339 62.912 63.200 0.085 0.000 0.792 181 S HN 0.816 nan 8.310 nan 0.000 0.488 182 D N 0.253 120.730 120.400 0.128 0.000 2.325 182 D HA 0.306 4.945 4.640 -0.001 0.000 0.225 182 D C 1.303 177.678 176.300 0.124 0.000 1.096 182 D CA 0.368 54.435 54.000 0.112 0.000 0.844 182 D CB -0.708 40.157 40.800 0.110 0.000 0.925 182 D HN 0.543 nan 8.370 nan 0.000 0.513 183 G N 0.186 109.056 108.800 0.117 0.000 2.162 183 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.260 183 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.260 183 G C 0.452 175.402 174.900 0.084 0.000 0.976 183 G CA 0.774 45.933 45.100 0.099 0.000 0.655 183 G HN 0.841 nan 8.290 nan 0.000 0.533 184 T N -1.565 113.046 114.554 0.095 0.000 2.945 184 T HA 0.778 5.127 4.350 -0.001 0.000 0.286 184 T C 0.098 174.823 174.700 0.042 0.000 1.025 184 T CA -0.953 61.154 62.100 0.012 0.000 1.039 184 T CB 2.453 71.329 68.868 0.014 0.000 1.068 184 T HN 0.468 nan 8.240 nan 0.000 0.497 185 I N 1.941 122.514 120.570 0.006 0.000 2.441 185 I HA 0.376 4.545 4.170 -0.001 0.000 0.295 185 I C 0.453 176.701 176.117 0.219 0.000 0.994 185 I CA -0.904 60.434 61.300 0.063 0.000 1.144 185 I CB 2.109 40.147 38.000 0.064 0.000 1.314 185 I HN 0.785 nan 8.210 nan 0.000 0.445 186 S N 4.843 120.692 115.700 0.248 0.000 2.537 186 S HA 0.120 4.589 4.470 -0.001 0.000 0.275 186 S C 1.367 176.027 174.600 0.099 0.000 1.272 186 S CA -0.555 57.804 58.200 0.264 0.000 1.050 186 S CB 0.484 63.869 63.200 0.310 0.000 0.961 186 S HN 0.736 nan 8.310 nan 0.000 0.496 187 H N 4.084 123.141 119.070 -0.022 0.000 2.560 187 H HA -0.046 4.509 4.556 -0.001 0.000 0.283 187 H C 0.958 176.145 175.328 -0.235 0.000 1.028 187 H CA 1.243 57.099 56.048 -0.320 0.000 1.221 187 H CB -0.470 29.067 29.762 -0.375 0.000 1.363 187 H HN 0.768 nan 8.280 nan 0.000 0.594 188 H N 0.854 119.667 119.070 -0.429 0.000 2.428 188 H HA -0.038 4.517 4.556 -0.001 0.000 0.296 188 H C 1.203 176.474 175.328 -0.094 0.000 1.062 188 H CA 1.105 56.994 56.048 -0.265 0.000 1.350 188 H CB 0.373 30.004 29.762 -0.218 0.000 1.403 188 H HN 0.500 nan 8.280 nan 0.000 0.533 189 D N 0.048 120.455 120.400 0.011 0.000 2.201 189 D HA 0.043 4.682 4.640 -0.001 0.000 0.209 189 D C 0.475 176.616 176.300 -0.266 0.000 0.961 189 D CA 0.660 54.616 54.000 -0.073 0.000 0.861 189 D CB 0.631 41.395 40.800 -0.062 0.000 0.997 189 D HN 0.228 nan 8.370 nan 0.000 0.486 190 M N 1.089 120.508 119.600 -0.301 0.000 2.035 190 M HA 0.149 4.628 4.480 -0.001 0.000 0.286 190 M C -0.020 175.995 176.300 -0.475 0.000 0.907 190 M CA -0.693 54.344 55.300 -0.438 0.000 0.935 190 M CB 1.982 34.309 32.600 -0.455 0.000 1.557 190 M HN -0.060 nan 8.290 nan 0.000 0.426 191 Y N 0.910 121.051 120.300 -0.265 0.000 2.256 191 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 191 Y C 1.091 176.740 175.900 -0.419 0.000 1.155 191 Y CA 1.659 59.598 58.100 -0.268 0.000 1.203 191 Y CB -0.639 37.743 38.460 -0.130 0.000 0.980 191 Y HN 0.639 nan 8.280 nan 0.000 0.530 192 D N -2.583 117.462 120.400 -0.592 0.000 2.535 192 D HA -0.002 4.637 4.640 -0.001 0.000 0.229 192 D C -0.275 175.847 176.300 -0.297 0.000 1.238 192 D CA -0.845 52.945 54.000 -0.350 0.000 0.824 192 D CB -1.258 39.500 40.800 -0.070 0.000 1.045 192 D HN 0.515 nan 8.370 nan 0.000 0.500 193 Y N -0.910 119.268 120.300 -0.203 0.000 4.177 193 Y HA -0.291 4.259 4.550 -0.001 0.000 0.227 193 Y C 0.753 176.501 175.900 -0.253 0.000 1.154 193 Y CA 0.680 58.660 58.100 -0.200 0.000 1.887 193 Y CB -1.741 36.641 38.460 -0.129 0.000 1.594 193 Y HN 0.343 nan 8.280 nan 0.000 0.668 194 L N -1.825 119.211 121.223 -0.312 0.000 2.230 194 L HA 0.391 4.731 4.340 -0.001 0.000 0.164 194 L C 0.550 177.059 176.870 -0.601 0.000 1.237 194 L CA 0.554 55.147 54.840 -0.412 0.000 1.030 194 L CB 0.196 41.991 42.059 -0.441 0.000 2.103 194 L HN 0.130 nan 8.230 nan 0.000 0.490 195 H N 1.008 119.774 119.070 -0.507 0.000 2.562 195 H HA 0.544 5.099 4.556 -0.001 0.000 0.352 195 H C -0.586 174.338 175.328 -0.673 0.000 1.125 195 H CA -0.175 55.543 56.048 -0.550 0.000 1.379 195 H CB 0.635 30.092 29.762 -0.510 0.000 1.464 195 H HN 0.133 nan 8.280 nan 0.000 0.563 196 L N 2.183 123.152 121.223 -0.424 0.000 2.350 196 L HA 0.197 4.536 4.340 -0.001 0.000 0.275 196 L C 0.722 177.555 176.870 -0.061 0.000 1.099 196 L CA -0.479 54.073 54.840 -0.480 0.000 0.808 196 L CB 0.981 42.441 42.059 -0.999 0.000 1.149 196 L HN 0.758 nan 8.230 nan 0.000 0.442 197 S N 2.722 118.451 115.700 0.047 0.000 2.632 197 S HA 0.304 4.773 4.470 -0.001 0.000 0.267 197 S C 1.120 175.877 174.600 0.262 0.000 1.193 197 S CA -0.641 57.715 58.200 0.259 0.000 1.003 197 S CB 0.727 64.044 63.200 0.194 0.000 1.073 197 S HN 0.605 nan 8.310 nan 0.000 0.553 198 R N -0.023 120.605 120.500 0.213 0.000 2.081 198 R HA -0.040 4.299 4.340 -0.001 0.000 0.235 198 R C 2.212 178.637 176.300 0.209 0.000 1.131 198 R CA 1.610 57.832 56.100 0.204 0.000 0.960 198 R CB -1.125 29.241 30.300 0.110 0.000 0.856 198 R HN 0.716 nan 8.270 nan 0.000 0.436 199 L N -1.738 119.582 121.223 0.162 0.000 2.395 199 L HA 0.280 4.620 4.340 -0.001 0.000 0.218 199 L C 2.005 178.992 176.870 0.195 0.000 1.130 199 L CA 1.655 56.588 54.840 0.156 0.000 0.826 199 L CB -0.663 41.465 42.059 0.115 0.000 0.941 199 L HN 0.030 nan 8.230 nan 0.000 0.451 200 G N -0.929 107.971 108.800 0.167 0.000 2.394 200 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.215 200 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.215 200 G C 1.403 176.449 174.900 0.244 0.000 1.165 200 G CA 0.671 45.858 45.100 0.145 0.000 0.784 200 G HN 0.472 nan 8.290 nan 0.000 0.535 201 Y N 1.400 121.823 120.300 0.204 0.000 2.274 201 Y HA -0.148 4.401 4.550 -0.001 0.000 0.290 201 Y C 3.314 179.358 175.900 0.240 0.000 1.145 201 Y CA 1.444 59.689 58.100 0.241 0.000 1.203 201 Y CB -0.228 38.353 38.460 0.202 0.000 0.984 201 Y HN 0.145 nan 8.280 nan 0.000 0.533 202 T N 1.313 116.078 114.554 0.352 0.000 2.565 202 T HA -0.223 4.127 4.350 -0.001 0.000 0.265 202 T C -0.341 174.483 174.700 0.208 0.000 1.082 202 T CA 2.236 64.480 62.100 0.240 0.000 1.173 202 T CB -1.539 67.429 68.868 0.167 0.000 0.864 202 T HN 0.322 nan 8.240 nan 0.000 0.425 203 P HA -0.028 nan 4.420 nan 0.000 0.216 203 P C 1.626 179.004 177.300 0.130 0.000 1.150 203 P CA 0.959 64.127 63.100 0.113 0.000 0.837 203 P CB -0.269 31.456 31.700 0.042 0.000 0.786 204 V N 0.693 120.744 119.914 0.228 0.000 2.244 204 V HA -0.238 3.882 4.120 -0.001 0.000 0.244 204 V C 2.998 179.236 176.094 0.240 0.000 1.042 204 V CA 2.255 64.686 62.300 0.219 0.000 1.006 204 V CB -1.713 30.316 31.823 0.344 0.000 0.641 204 V HN 0.158 nan 8.190 nan 0.000 0.446 205 C N -0.294 119.227 119.300 0.368 0.000 2.411 205 C HA -0.144 4.316 4.460 -0.001 0.000 0.279 205 C C 2.921 178.080 174.990 0.283 0.000 1.288 205 C CA 1.185 60.486 59.018 0.472 0.000 1.764 205 C CB -1.151 26.926 27.740 0.561 0.000 1.974 205 C HN 0.544 nan 8.230 nan 0.000 0.498 206 R N 1.677 122.280 120.500 0.171 0.000 2.070 206 R HA -0.083 4.256 4.340 -0.001 0.000 0.232 206 R C 2.277 178.636 176.300 0.099 0.000 1.138 206 R CA 2.160 58.318 56.100 0.096 0.000 0.936 206 R CB -0.795 29.544 30.300 0.066 0.000 0.839 206 R HN 0.430 nan 8.270 nan 0.000 0.429 207 A N 0.338 123.201 122.820 0.072 0.000 1.933 207 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 207 A C 2.043 179.649 177.584 0.038 0.000 1.175 207 A CA 1.482 53.535 52.037 0.026 0.000 0.628 207 A CB -0.719 18.269 19.000 -0.019 0.000 0.814 207 A HN 0.379 nan 8.150 nan 0.000 0.444 208 L N -0.904 120.382 121.223 0.105 0.000 2.046 208 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 208 L C 2.249 179.227 176.870 0.181 0.000 1.077 208 L CA 2.788 57.715 54.840 0.145 0.000 0.747 208 L CB -0.925 41.308 42.059 0.291 0.000 0.896 208 L HN 0.591 nan 8.230 nan 0.000 0.432 209 H N -1.146 117.972 119.070 0.079 0.000 2.389 209 H HA -0.052 4.503 4.556 -0.001 0.000 0.299 209 H C 2.236 177.533 175.328 -0.050 0.000 1.081 209 H CA 1.736 57.760 56.048 -0.040 0.000 1.345 209 H CB -0.003 29.639 29.762 -0.200 0.000 1.393 209 H HN 0.388 nan 8.280 nan 0.000 0.520 210 S N -0.186 115.497 115.700 -0.028 0.000 2.399 210 S HA -0.106 4.364 4.470 -0.001 0.000 0.231 210 S C 2.004 176.533 174.600 -0.119 0.000 1.022 210 S CA 1.118 59.266 58.200 -0.086 0.000 0.983 210 S CB -0.239 62.941 63.200 -0.034 0.000 0.803 210 S HN 0.363 nan 8.310 nan 0.000 0.480 211 L N 1.464 122.627 121.223 -0.099 0.000 2.127 211 L HA 0.225 4.564 4.340 -0.001 0.000 0.203 211 L C 1.832 178.621 176.870 -0.135 0.000 1.080 211 L CA 1.327 56.096 54.840 -0.118 0.000 0.768 211 L CB -0.536 41.460 42.059 -0.105 0.000 0.924 211 L HN 0.227 nan 8.230 nan 0.000 0.444 212 L N -0.980 120.170 121.223 -0.122 0.000 2.079 212 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 212 L C 2.393 179.163 176.870 -0.167 0.000 1.081 212 L CA 0.754 55.522 54.840 -0.121 0.000 0.752 212 L CB -0.630 41.390 42.059 -0.065 0.000 0.896 212 L HN 0.311 nan 8.230 nan 0.000 0.433 213 L N -0.370 120.707 121.223 -0.243 0.000 2.109 213 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 213 L C 2.644 179.424 176.870 -0.149 0.000 1.086 213 L CA 1.456 56.163 54.840 -0.222 0.000 0.760 213 L CB -1.056 40.832 42.059 -0.284 0.000 0.910 213 L HN 0.343 nan 8.230 nan 0.000 0.437 214 R N -0.257 120.156 120.500 -0.145 0.000 2.115 214 R HA -0.076 4.263 4.340 -0.001 0.000 0.230 214 R C 1.038 177.266 176.300 -0.120 0.000 1.111 214 R CA 0.486 56.512 56.100 -0.124 0.000 0.976 214 R CB 0.122 30.342 30.300 -0.133 0.000 0.870 214 R HN 0.205 nan 8.270 nan 0.000 0.445 215 L N 0.000 121.147 121.223 -0.127 0.000 2.949 215 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 215 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 215 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502