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 3o4f_1_G DATA FIRST_RESID 5 DATA SEQUENCE KQWHETLHDQ FGQYFAVDNV LYHEXXXXQD LIIFENAAFG RVMALDGVVQ DATA SEQUENCE TTERDEFIYH EMMTHVPLLA HGHAKHVLII GGGDGAMLRE VTRHKNVESI DATA SEQUENCE TMVEIDAGVV SFCRQYLPNH NAGSYDDPRF KLVIDDGVNF VNQTSQTFDV DATA SEQUENCE IISDCTDPIG PGESLFTSAF YEGCKRCLNP GGIFVAQNGV CFLQQEEAID DATA SEQUENCE SHRKLSHYFS DVGFYQAAIP TYYGGIMTFA WATDNDALRH LSTEIIQARF DATA SEQUENCE LASGLKCRYY NPAIHTAAFA LPQYLQDALA SQP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.624 176.600 0.039 0.000 0.988 5 K CA 0.000 56.302 56.287 0.024 0.000 0.838 5 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 Q N 1.168 121.006 119.800 0.064 0.000 2.189 6 Q HA 0.376 4.717 4.340 0.001 0.000 0.193 6 Q C -0.817 175.268 176.000 0.143 0.000 1.034 6 Q CA -0.230 55.636 55.803 0.105 0.000 1.062 6 Q CB 0.967 29.745 28.738 0.066 0.000 1.118 6 Q HN 0.678 nan 8.270 nan 0.000 0.569 7 W N 0.016 121.283 121.300 -0.054 0.000 3.211 7 W HA 0.308 4.969 4.660 0.001 0.000 0.335 7 W C -1.456 175.102 176.519 0.066 0.000 1.113 7 W CA -0.261 57.069 57.345 -0.026 0.000 1.235 7 W CB 1.060 30.339 29.460 -0.302 0.000 1.365 7 W HN 0.546 nan 8.180 nan 0.000 0.476 8 H N 2.594 121.314 119.070 -0.584 0.000 2.457 8 H HA 0.274 4.830 4.556 0.001 0.000 0.335 8 H C -0.371 174.362 175.328 -0.990 0.000 1.115 8 H CA -0.675 55.095 56.048 -0.463 0.000 1.219 8 H CB 1.870 31.422 29.762 -0.350 0.000 1.471 8 H HN 0.424 nan 8.280 nan 0.000 0.491 9 E N 1.015 121.024 120.200 -0.318 0.000 2.354 9 E HA 0.095 4.446 4.350 0.001 0.000 0.269 9 E C -0.156 176.310 176.600 -0.222 0.000 1.036 9 E CA -0.077 56.198 56.400 -0.208 0.000 0.876 9 E CB 0.634 30.415 29.700 0.136 0.000 1.009 9 E HN 0.706 nan 8.360 nan 0.000 0.416 10 T N 4.973 119.404 114.554 -0.206 0.000 3.132 10 T HA 0.025 4.376 4.350 0.001 0.000 0.274 10 T C 1.124 175.703 174.700 -0.203 0.000 1.011 10 T CA -0.417 61.565 62.100 -0.196 0.000 0.899 10 T CB 0.107 68.870 68.868 -0.175 0.000 1.089 10 T HN 0.361 nan 8.240 nan 0.000 0.543 11 L N 1.798 122.874 121.223 -0.245 0.000 2.012 11 L HA 0.023 4.364 4.340 0.001 0.000 0.210 11 L C 0.245 176.778 176.870 -0.562 0.000 1.073 11 L CA 1.874 56.479 54.840 -0.391 0.000 0.748 11 L CB -0.459 41.313 42.059 -0.478 0.000 0.891 11 L HN 0.358 nan 8.230 nan 0.000 0.431 12 H N -1.600 117.290 119.070 -0.299 0.000 2.529 12 H HA 0.265 4.822 4.556 0.002 0.000 0.348 12 H C 0.310 175.423 175.328 -0.359 0.000 1.152 12 H CA -0.466 55.337 56.048 -0.407 0.000 1.202 12 H CB 1.019 30.262 29.762 -0.864 0.000 1.562 12 H HN -0.045 nan 8.280 nan 0.000 0.515 13 D N 0.376 120.712 120.400 -0.106 0.000 2.234 13 D HA -0.107 4.533 4.640 0.001 0.000 0.205 13 D C 1.336 177.597 176.300 -0.065 0.000 0.962 13 D CA 0.869 54.817 54.000 -0.086 0.000 0.855 13 D CB 0.336 41.113 40.800 -0.039 0.000 0.951 13 D HN 0.446 nan 8.370 nan 0.000 0.500 14 Q N -0.768 119.012 119.800 -0.032 0.000 2.402 14 Q HA 0.187 4.527 4.340 0.001 0.000 0.206 14 Q C -0.131 176.025 176.000 0.259 0.000 0.919 14 Q CA 0.245 56.132 55.803 0.140 0.000 0.923 14 Q CB 0.427 29.345 28.738 0.299 0.000 1.048 14 Q HN 0.408 nan 8.270 nan 0.000 0.515 15 F N -3.990 115.992 119.950 0.054 0.000 2.770 15 F HA 0.712 5.240 4.527 0.001 0.000 0.313 15 F C -0.368 175.433 175.800 0.001 0.000 1.154 15 F CA -0.961 57.053 58.000 0.024 0.000 0.923 15 F CB 0.627 39.657 39.000 0.050 0.000 1.301 15 F HN -0.132 nan 8.300 nan 0.000 0.449 16 G N 0.244 109.041 108.800 -0.005 0.000 2.554 16 G HA2 0.534 4.494 3.960 0.001 0.000 0.306 16 G HA3 0.534 4.494 3.960 0.001 0.000 0.306 16 G C -2.534 172.179 174.900 -0.311 0.000 1.320 16 G CA -0.698 44.293 45.100 -0.182 0.000 0.800 16 G HN 1.041 nan 8.290 nan 0.000 0.481 17 Q N -1.088 118.540 119.800 -0.287 0.000 2.257 17 Q HA 0.758 5.098 4.340 0.001 0.000 0.262 17 Q C -1.306 174.537 176.000 -0.262 0.000 0.997 17 Q CA -0.942 54.654 55.803 -0.345 0.000 0.873 17 Q CB 2.271 30.800 28.738 -0.348 0.000 1.312 17 Q HN 0.929 nan 8.270 nan 0.000 0.450 18 Y N -0.894 119.076 120.300 -0.549 0.000 2.609 18 Y HA 0.812 5.363 4.550 0.001 0.000 0.342 18 Y C -1.832 173.670 175.900 -0.662 0.000 1.058 18 Y CA -1.602 56.181 58.100 -0.529 0.000 1.055 18 Y CB 1.588 39.625 38.460 -0.704 0.000 1.292 18 Y HN 0.548 nan 8.280 nan 0.000 0.476 19 F N 0.948 121.032 119.950 0.223 0.000 2.578 19 F HA 0.774 5.301 4.527 0.001 0.000 0.311 19 F C 0.089 176.036 175.800 0.246 0.000 1.094 19 F CA -1.272 56.865 58.000 0.228 0.000 0.923 19 F CB 2.051 41.297 39.000 0.409 0.000 1.230 19 F HN 0.883 nan 8.300 nan 0.000 0.450 20 A N 1.646 124.696 122.820 0.383 0.000 2.462 20 A HA 0.542 4.863 4.320 0.001 0.000 0.243 20 A C -0.562 177.172 177.584 0.250 0.000 1.076 20 A CA -0.310 51.885 52.037 0.262 0.000 0.773 20 A CB 0.180 19.304 19.000 0.206 0.000 1.010 20 A HN 0.573 nan 8.150 nan 0.000 0.493 21 V N 3.332 123.313 119.914 0.111 0.000 2.347 21 V HA 0.181 4.302 4.120 0.001 0.000 0.280 21 V C 0.183 176.337 176.094 0.100 0.000 1.021 21 V CA -0.312 62.025 62.300 0.062 0.000 0.847 21 V CB 1.284 33.010 31.823 -0.162 0.000 0.990 21 V HN 1.006 nan 8.190 nan 0.000 0.444 22 D N 3.174 123.662 120.400 0.146 0.000 2.271 22 D HA 0.062 4.702 4.640 0.001 0.000 0.206 22 D C 0.581 176.934 176.300 0.087 0.000 0.967 22 D CA 0.986 55.049 54.000 0.104 0.000 0.867 22 D CB 0.453 41.315 40.800 0.104 0.000 0.960 22 D HN 0.628 nan 8.370 nan 0.000 0.509 23 N N -0.575 118.191 118.700 0.110 0.000 3.186 23 N HA 0.025 4.766 4.740 0.001 0.000 0.230 23 N C -1.910 173.673 175.510 0.122 0.000 1.062 23 N CA -0.263 52.841 53.050 0.091 0.000 1.084 23 N CB 1.286 39.822 38.487 0.082 0.000 1.662 23 N HN -0.363 nan 8.380 nan 0.000 0.627 24 V N 4.993 124.959 119.914 0.086 0.000 2.432 24 V HA 0.256 4.376 4.120 0.001 0.000 0.271 24 V C 1.367 177.515 176.094 0.090 0.000 1.046 24 V CA -0.311 62.048 62.300 0.098 0.000 0.945 24 V CB 0.972 32.810 31.823 0.026 0.000 0.992 24 V HN 0.723 nan 8.190 nan 0.000 0.471 25 L N 4.745 126.030 121.223 0.104 0.000 2.307 25 L HA 0.224 4.564 4.340 0.001 0.000 0.211 25 L C 0.208 177.137 176.870 0.099 0.000 1.099 25 L CA 0.923 55.839 54.840 0.127 0.000 0.816 25 L CB 0.058 42.213 42.059 0.159 0.000 0.952 25 L HN 0.659 nan 8.230 nan 0.000 0.455 26 Y N -1.044 119.170 120.300 -0.143 0.000 2.521 26 Y HA 0.454 5.005 4.550 0.001 0.000 0.332 26 Y C -1.333 174.523 175.900 -0.074 0.000 1.121 26 Y CA -1.220 56.731 58.100 -0.248 0.000 1.037 26 Y CB 1.335 39.354 38.460 -0.736 0.000 1.330 26 Y HN -0.032 nan 8.280 nan 0.000 0.452 27 H N 3.686 122.365 119.070 -0.652 0.000 3.042 27 H HA 0.435 4.992 4.556 0.001 0.000 0.345 27 H C -1.613 173.417 175.328 -0.496 0.000 1.052 27 H CA -0.395 55.449 56.048 -0.341 0.000 1.311 27 H CB 1.670 31.338 29.762 -0.157 0.000 1.810 27 H HN 0.833 nan 8.280 nan 0.000 0.505 34 D N 1.196 121.592 120.400 -0.006 0.000 2.688 34 D HA 0.241 4.882 4.640 0.001 0.000 0.228 34 D C 0.230 176.537 176.300 0.011 0.000 1.116 34 D CA -0.204 53.787 54.000 -0.016 0.000 1.023 34 D CB -0.433 40.372 40.800 0.007 0.000 1.100 34 D HN 0.675 nan 8.370 nan 0.000 0.487 35 L N 2.350 123.566 121.223 -0.011 0.000 2.439 35 L HA 0.345 4.685 4.340 0.001 0.000 0.269 35 L C -0.030 176.864 176.870 0.040 0.000 1.179 35 L CA -0.165 54.663 54.840 -0.020 0.000 0.828 35 L CB 0.349 42.340 42.059 -0.113 0.000 1.106 35 L HN 0.386 nan 8.230 nan 0.000 0.467 36 I N 1.949 122.540 120.570 0.035 0.000 3.229 36 I HA 0.637 4.808 4.170 0.001 0.000 0.313 36 I C -1.429 174.679 176.117 -0.017 0.000 1.317 36 I CA -0.703 60.679 61.300 0.137 0.000 0.940 36 I CB 2.030 40.188 38.000 0.264 0.000 1.315 36 I HN 0.406 nan 8.210 nan 0.000 0.484 37 I N 1.727 122.311 120.570 0.023 0.000 2.775 37 I HA 0.640 4.811 4.170 0.001 0.000 0.295 37 I C -1.581 174.546 176.117 0.016 0.000 1.287 37 I CA -0.388 60.842 61.300 -0.118 0.000 1.029 37 I CB 2.308 40.195 38.000 -0.188 0.000 1.282 37 I HN 0.826 nan 8.210 nan 0.000 0.426 38 F N 1.769 121.600 119.950 -0.198 0.000 2.686 38 F HA 0.617 5.144 4.527 0.001 0.000 0.311 38 F C -1.278 174.451 175.800 -0.118 0.000 1.128 38 F CA -0.938 56.977 58.000 -0.143 0.000 0.946 38 F CB 1.155 40.050 39.000 -0.176 0.000 1.336 38 F HN 0.289 nan 8.300 nan 0.000 0.457 39 E N 1.801 122.067 120.200 0.110 0.000 2.216 39 E HA 0.274 4.625 4.350 0.001 0.000 0.279 39 E C -1.250 175.458 176.600 0.180 0.000 0.997 39 E CA -0.913 55.509 56.400 0.036 0.000 0.817 39 E CB 1.945 31.681 29.700 0.060 0.000 1.096 39 E HN 0.627 nan 8.360 nan 0.000 0.393 40 N N 1.090 119.848 118.700 0.096 0.000 2.238 40 N HA 0.208 4.949 4.740 0.001 0.000 0.302 40 N C 0.219 175.802 175.510 0.122 0.000 1.072 40 N CA -0.185 52.985 53.050 0.201 0.000 0.792 40 N CB 1.949 40.603 38.487 0.279 0.000 1.425 40 N HN 0.446 nan 8.380 nan 0.000 0.478 41 A N 3.218 126.108 122.820 0.117 0.000 1.917 41 A HA -0.120 4.201 4.320 0.001 0.000 0.219 41 A C 1.958 179.541 177.584 -0.001 0.000 1.182 41 A CA 2.396 54.466 52.037 0.055 0.000 0.633 41 A CB -0.815 18.217 19.000 0.052 0.000 0.819 41 A HN 0.796 nan 8.150 nan 0.000 0.448 42 A N -1.763 121.045 122.820 -0.019 0.000 1.855 42 A HA 0.266 4.587 4.320 0.001 0.000 0.213 42 A C 1.597 178.958 177.584 -0.372 0.000 1.195 42 A CA 1.256 53.140 52.037 -0.255 0.000 0.610 42 A CB -0.403 18.358 19.000 -0.398 0.000 0.837 42 A HN 0.464 nan 8.150 nan 0.000 0.444 43 F N -0.420 119.557 119.950 0.044 0.000 2.664 43 F HA 0.413 4.941 4.527 0.001 0.000 0.303 43 F C 1.702 177.458 175.800 -0.073 0.000 1.092 43 F CA 0.264 58.257 58.000 -0.011 0.000 1.305 43 F CB -0.024 38.952 39.000 -0.041 0.000 1.054 43 F HN 0.496 nan 8.300 nan 0.000 0.565 44 G N 1.087 109.918 108.800 0.052 0.000 2.547 44 G HA2 -0.324 3.637 3.960 0.001 0.000 0.271 44 G HA3 -0.324 3.637 3.960 0.001 0.000 0.271 44 G C 0.082 174.929 174.900 -0.088 0.000 1.209 44 G CA -0.582 44.518 45.100 0.000 0.000 0.959 44 G HN 0.272 nan 8.290 nan 0.000 0.563 45 R N -0.582 119.860 120.500 -0.096 0.000 2.442 45 R HA 0.459 4.800 4.340 0.001 0.000 0.291 45 R C -0.273 175.818 176.300 -0.349 0.000 1.069 45 R CA -0.155 55.823 56.100 -0.203 0.000 1.022 45 R CB 1.036 31.281 30.300 -0.092 0.000 0.976 45 R HN 0.400 nan 8.270 nan 0.000 0.443 46 V N 5.111 124.610 119.914 -0.691 0.000 2.444 46 V HA 0.292 4.413 4.120 0.001 0.000 0.294 46 V C -0.155 175.500 176.094 -0.732 0.000 1.022 46 V CA -0.688 61.103 62.300 -0.849 0.000 0.850 46 V CB 1.674 32.607 31.823 -1.483 0.000 0.992 46 V HN 0.734 nan 8.190 nan 0.000 0.426 47 M N 4.634 123.959 119.600 -0.459 0.000 2.264 47 M HA 0.809 5.290 4.480 0.001 0.000 0.352 47 M C -0.372 175.766 176.300 -0.270 0.000 1.173 47 M CA -0.248 54.852 55.300 -0.334 0.000 1.075 47 M CB 1.333 33.786 32.600 -0.244 0.000 1.621 47 M HN 0.781 nan 8.290 nan 0.000 0.457 48 A N 4.869 127.571 122.820 -0.195 0.000 2.455 48 A HA 0.765 5.085 4.320 0.001 0.000 0.300 48 A C -2.151 175.467 177.584 0.057 0.000 1.040 48 A CA -0.678 51.330 52.037 -0.048 0.000 0.697 48 A CB 1.650 20.581 19.000 -0.116 0.000 1.265 48 A HN 0.778 nan 8.150 nan 0.000 0.407 49 L N 1.793 123.073 121.223 0.095 0.000 2.376 49 L HA 0.602 4.942 4.340 0.001 0.000 0.275 49 L C -0.508 176.424 176.870 0.105 0.000 0.987 49 L CA 0.196 55.083 54.840 0.078 0.000 0.828 49 L CB 0.977 43.050 42.059 0.023 0.000 1.249 49 L HN 0.809 nan 8.230 nan 0.000 0.409 50 D N 4.630 125.096 120.400 0.110 0.000 2.708 50 D HA -0.202 4.439 4.640 0.001 0.000 0.236 50 D C 1.061 177.425 176.300 0.108 0.000 1.146 50 D CA 1.470 55.522 54.000 0.087 0.000 0.662 50 D CB -0.982 39.840 40.800 0.038 0.000 1.059 50 D HN 1.280 nan 8.370 nan 0.000 0.428 51 G N -2.083 106.852 108.800 0.225 0.000 2.159 51 G HA2 -0.295 3.666 3.960 0.001 0.000 0.256 51 G HA3 -0.295 3.666 3.960 0.001 0.000 0.256 51 G C 0.287 175.334 174.900 0.246 0.000 0.977 51 G CA 0.289 45.515 45.100 0.211 0.000 0.652 51 G HN 0.607 nan 8.290 nan 0.000 0.531 52 V N 1.286 121.348 119.914 0.248 0.000 2.409 52 V HA 0.525 4.646 4.120 0.001 0.000 0.291 52 V C 0.810 177.039 176.094 0.224 0.000 1.020 52 V CA -0.875 61.536 62.300 0.184 0.000 0.848 52 V CB 1.872 33.723 31.823 0.046 0.000 0.990 52 V HN 0.244 nan 8.190 nan 0.000 0.430 53 V N 6.006 126.081 119.914 0.270 0.000 2.529 53 V HA 0.051 4.172 4.120 0.001 0.000 0.292 53 V C 1.102 177.280 176.094 0.139 0.000 1.028 53 V CA 0.253 62.653 62.300 0.167 0.000 1.074 53 V CB 1.105 33.030 31.823 0.170 0.000 0.958 53 V HN 0.928 nan 8.190 nan 0.000 0.481 54 Q N 2.381 122.207 119.800 0.044 0.000 2.200 54 Q HA 0.166 4.506 4.340 0.001 0.000 0.197 54 Q C 0.966 176.998 176.000 0.053 0.000 0.953 54 Q CA 0.845 56.678 55.803 0.049 0.000 0.851 54 Q CB 0.524 29.253 28.738 -0.015 0.000 0.938 54 Q HN 0.799 nan 8.270 nan 0.000 0.488 55 T N -0.763 113.760 114.554 -0.052 0.000 2.786 55 T HA 0.428 4.779 4.350 0.001 0.000 0.316 55 T C -1.627 173.003 174.700 -0.116 0.000 1.503 55 T CA -0.324 61.748 62.100 -0.046 0.000 1.019 55 T CB 1.929 70.876 68.868 0.131 0.000 1.415 55 T HN -0.054 nan 8.240 nan 0.000 0.496 56 T N 1.869 116.395 114.554 -0.047 0.000 2.971 56 T HA 0.333 4.684 4.350 0.001 0.000 0.304 56 T C 0.819 175.564 174.700 0.075 0.000 1.038 56 T CA -0.565 61.483 62.100 -0.086 0.000 1.007 56 T CB 1.996 70.755 68.868 -0.182 0.000 1.055 56 T HN 0.765 nan 8.240 nan 0.000 0.451 57 E N 2.181 122.438 120.200 0.095 0.000 2.058 57 E HA -0.209 4.142 4.350 0.001 0.000 0.194 57 E C 1.995 178.649 176.600 0.090 0.000 0.997 57 E CA 1.429 57.898 56.400 0.114 0.000 0.801 57 E CB 0.145 29.890 29.700 0.076 0.000 0.746 57 E HN 0.465 nan 8.360 nan 0.000 0.450 58 R N 0.295 120.882 120.500 0.146 0.000 2.153 58 R HA -0.096 4.244 4.340 0.001 0.000 0.218 58 R C 1.419 177.924 176.300 0.342 0.000 1.072 58 R CA 1.768 57.988 56.100 0.201 0.000 0.990 58 R CB 0.208 30.613 30.300 0.174 0.000 0.889 58 R HN 0.206 nan 8.270 nan 0.000 0.452 59 D N -0.428 120.132 120.400 0.267 0.000 2.469 59 D HA -0.085 4.556 4.640 0.001 0.000 0.213 59 D C 0.982 177.250 176.300 -0.053 0.000 1.135 59 D CA 0.239 54.322 54.000 0.138 0.000 0.834 59 D CB 0.085 40.936 40.800 0.084 0.000 1.009 59 D HN 0.414 nan 8.370 nan 0.000 0.507 60 E N 1.152 121.394 120.200 0.071 0.000 2.209 60 E HA -0.202 4.149 4.350 0.001 0.000 0.196 60 E C 1.920 178.669 176.600 0.248 0.000 0.993 60 E CA 1.233 57.714 56.400 0.134 0.000 0.819 60 E CB -1.461 28.323 29.700 0.139 0.000 0.745 60 E HN 0.427 nan 8.360 nan 0.000 0.477 61 F N 1.016 121.029 119.950 0.105 0.000 2.120 61 F HA -0.133 4.395 4.527 0.002 0.000 0.300 61 F C 1.932 177.793 175.800 0.101 0.000 1.095 61 F CA 1.056 59.126 58.000 0.117 0.000 1.249 61 F CB -0.752 38.301 39.000 0.088 0.000 0.995 61 F HN -0.020 nan 8.300 nan 0.000 0.480 62 I N -0.577 119.480 120.570 -0.856 0.000 2.142 62 I HA -0.287 3.884 4.170 0.001 0.000 0.240 62 I C 2.558 178.466 176.117 -0.349 0.000 1.078 62 I CA 2.005 62.832 61.300 -0.787 0.000 1.343 62 I CB -0.831 36.556 38.000 -1.022 0.000 1.046 62 I HN 0.251 nan 8.210 nan 0.000 0.405 63 Y N 1.484 121.581 120.300 -0.339 0.000 2.097 63 Y HA -0.350 4.200 4.550 0.001 0.000 0.282 63 Y C 2.664 178.395 175.900 -0.282 0.000 1.152 63 Y CA 2.136 60.090 58.100 -0.243 0.000 1.136 63 Y CB -0.575 37.719 38.460 -0.277 0.000 0.975 63 Y HN 0.210 nan 8.280 nan 0.000 0.498 64 H N -0.627 118.421 119.070 -0.035 0.000 2.395 64 H HA -0.043 4.514 4.556 0.002 0.000 0.299 64 H C 2.117 177.308 175.328 -0.229 0.000 1.070 64 H CA 1.439 57.400 56.048 -0.145 0.000 1.356 64 H CB -0.043 29.724 29.762 0.008 0.000 1.401 64 H HN 0.448 nan 8.280 nan 0.000 0.524 65 E N 0.211 120.416 120.200 0.008 0.000 2.038 65 E HA -0.172 4.179 4.350 0.001 0.000 0.195 65 E C 1.762 178.298 176.600 -0.107 0.000 1.000 65 E CA 1.106 57.511 56.400 0.009 0.000 0.803 65 E CB 0.048 29.948 29.700 0.334 0.000 0.750 65 E HN 0.370 nan 8.360 nan 0.000 0.448 66 M N -0.381 119.154 119.600 -0.110 0.000 2.319 66 M HA -0.055 4.425 4.480 0.001 0.000 0.265 66 M C 2.160 178.253 176.300 -0.345 0.000 1.068 66 M CA 1.138 56.360 55.300 -0.130 0.000 1.118 66 M CB -0.432 32.047 32.600 -0.202 0.000 1.395 66 M HN 0.173 nan 8.290 nan 0.000 0.435 67 M N -1.089 118.185 119.600 -0.542 0.000 2.506 67 M HA -0.099 4.382 4.480 0.001 0.000 0.260 67 M C 1.954 178.057 176.300 -0.329 0.000 1.104 67 M CA 1.030 55.998 55.300 -0.554 0.000 1.112 67 M CB 0.124 32.284 32.600 -0.733 0.000 1.401 67 M HN 0.219 nan 8.290 nan 0.000 0.473 68 T N -1.845 112.487 114.554 -0.369 0.000 3.056 68 T HA 0.021 4.372 4.350 0.001 0.000 0.241 68 T C 1.549 176.054 174.700 -0.325 0.000 1.006 68 T CA 0.493 62.364 62.100 -0.381 0.000 1.115 68 T CB -0.051 68.523 68.868 -0.489 0.000 0.939 68 T HN 0.362 nan 8.240 nan 0.000 0.462 69 H N 0.604 119.587 119.070 -0.144 0.000 2.448 69 H HA 0.256 4.813 4.556 0.001 0.000 0.292 69 H C 2.396 177.660 175.328 -0.107 0.000 1.035 69 H CA 0.812 56.731 56.048 -0.215 0.000 1.349 69 H CB -0.523 28.847 29.762 -0.653 0.000 1.425 69 H HN 0.214 nan 8.280 nan 0.000 0.539 70 V N 2.526 122.468 119.914 0.048 0.000 2.255 70 V HA -0.180 3.941 4.120 0.001 0.000 0.247 70 V C -0.303 175.885 176.094 0.157 0.000 1.051 70 V CA 2.307 64.608 62.300 0.002 0.000 1.018 70 V CB -1.281 30.214 31.823 -0.547 0.000 0.641 70 V HN 0.396 nan 8.190 nan 0.000 0.445 71 P HA -0.074 nan 4.420 nan 0.000 0.217 71 P C 1.912 179.264 177.300 0.087 0.000 1.154 71 P CA 1.111 64.286 63.100 0.125 0.000 0.841 71 P CB -0.039 31.614 31.700 -0.078 0.000 0.788 72 L N -0.661 120.553 121.223 -0.015 0.000 2.042 72 L HA -0.133 4.208 4.340 0.001 0.000 0.210 72 L C 2.676 179.584 176.870 0.064 0.000 1.076 72 L CA 1.783 56.566 54.840 -0.096 0.000 0.749 72 L CB -1.651 40.164 42.059 -0.407 0.000 0.893 72 L HN -0.105 nan 8.230 nan 0.000 0.432 73 L N -1.968 119.368 121.223 0.188 0.000 2.418 73 L HA -0.008 4.333 4.340 0.001 0.000 0.218 73 L C 2.429 179.428 176.870 0.214 0.000 1.125 73 L CA 0.570 55.544 54.840 0.224 0.000 0.835 73 L CB -0.540 41.694 42.059 0.291 0.000 0.953 73 L HN 0.221 nan 8.230 nan 0.000 0.454 74 A N -1.232 121.787 122.820 0.332 0.000 1.855 74 A HA -0.128 4.193 4.320 0.001 0.000 0.213 74 A C 1.293 178.993 177.584 0.193 0.000 1.195 74 A CA 0.484 52.718 52.037 0.327 0.000 0.610 74 A CB -0.534 18.802 19.000 0.561 0.000 0.837 74 A HN 0.312 nan 8.150 nan 0.000 0.444 75 H N -0.032 119.086 119.070 0.081 0.000 2.897 75 H HA 0.159 4.716 4.556 0.001 0.000 0.347 75 H C 1.449 176.709 175.328 -0.114 0.000 1.068 75 H CA 0.832 56.872 56.048 -0.014 0.000 1.426 75 H CB 1.025 30.766 29.762 -0.034 0.000 1.410 75 H HN 0.150 nan 8.280 nan 0.000 0.597 76 G N 3.274 111.898 108.800 -0.293 0.000 2.411 76 G HA2 -0.099 3.862 3.960 0.001 0.000 0.213 76 G HA3 -0.099 3.862 3.960 0.001 0.000 0.213 76 G C 0.310 174.924 174.900 -0.477 0.000 1.166 76 G CA 0.160 44.850 45.100 -0.684 0.000 0.802 76 G HN 0.776 nan 8.290 nan 0.000 0.533 77 H N -0.085 119.206 119.070 0.368 0.000 2.616 77 H HA 0.501 5.058 4.556 0.001 0.000 0.229 77 H C -0.060 175.394 175.328 0.209 0.000 1.418 77 H CA -0.707 55.478 56.048 0.229 0.000 1.248 77 H CB 0.109 29.956 29.762 0.141 0.000 1.822 77 H HN 0.269 nan 8.280 nan 0.000 0.522 78 A N 1.603 124.471 122.820 0.080 0.000 2.395 78 A HA 0.165 4.485 4.320 0.001 0.000 0.286 78 A C 1.053 178.554 177.584 -0.138 0.000 1.193 78 A CA -0.171 51.721 52.037 -0.242 0.000 0.852 78 A CB 0.313 19.097 19.000 -0.358 0.000 1.118 78 A HN 0.437 nan 8.150 nan 0.000 0.524 79 K N 0.722 121.008 120.400 -0.190 0.000 2.308 79 K HA 0.092 4.413 4.320 0.001 0.000 0.197 79 K C -0.234 176.049 176.600 -0.528 0.000 1.049 79 K CA 0.672 56.741 56.287 -0.363 0.000 0.991 79 K CB 0.222 32.434 32.500 -0.479 0.000 0.836 79 K HN 0.836 nan 8.250 nan 0.000 0.500 80 H N -0.073 119.029 119.070 0.054 0.000 2.689 80 H HA 0.335 4.892 4.556 0.001 0.000 0.346 80 H C -1.120 174.310 175.328 0.171 0.000 1.037 80 H CA -0.752 55.381 56.048 0.141 0.000 1.234 80 H CB 1.639 31.507 29.762 0.178 0.000 1.572 80 H HN -0.252 nan 8.280 nan 0.000 0.524 81 V N 4.052 124.100 119.914 0.223 0.000 2.604 81 V HA 0.241 4.362 4.120 0.001 0.000 0.305 81 V C -0.317 175.665 176.094 -0.186 0.000 1.043 81 V CA -0.851 61.456 62.300 0.011 0.000 0.888 81 V CB 2.576 34.365 31.823 -0.057 0.000 0.995 81 V HN 0.460 nan 8.190 nan 0.000 0.429 82 L N 5.948 126.869 121.223 -0.504 0.000 2.313 82 L HA 0.666 5.007 4.340 0.001 0.000 0.283 82 L C -0.687 175.960 176.870 -0.371 0.000 1.013 82 L CA 0.134 54.524 54.840 -0.751 0.000 0.816 82 L CB 1.230 42.407 42.059 -1.470 0.000 1.236 82 L HN 0.546 nan 8.230 nan 0.000 0.419 83 I N 6.361 126.792 120.570 -0.232 0.000 2.339 83 I HA 0.373 4.543 4.170 0.001 0.000 0.290 83 I C -0.513 175.552 176.117 -0.086 0.000 0.994 83 I CA -0.430 60.802 61.300 -0.114 0.000 1.191 83 I CB 1.495 39.479 38.000 -0.028 0.000 1.343 83 I HN 0.521 nan 8.210 nan 0.000 0.458 84 I N 5.696 126.242 120.570 -0.039 0.000 2.339 84 I HA 0.540 4.711 4.170 0.001 0.000 0.290 84 I C 0.854 177.006 176.117 0.058 0.000 0.994 84 I CA 0.101 61.413 61.300 0.020 0.000 1.191 84 I CB 1.338 39.407 38.000 0.115 0.000 1.343 84 I HN 0.891 nan 8.210 nan 0.000 0.458 85 G N 4.217 113.052 108.800 0.058 0.000 2.512 85 G HA2 0.023 3.983 3.960 0.001 0.000 0.240 85 G HA3 0.023 3.983 3.960 0.001 0.000 0.240 85 G C 0.526 175.486 174.900 0.099 0.000 1.246 85 G CA -0.063 45.083 45.100 0.076 0.000 0.919 85 G HN 1.634 nan 8.290 nan 0.000 0.577 86 G N -1.127 107.750 108.800 0.129 0.000 2.314 86 G HA2 0.204 4.164 3.960 0.001 0.000 0.292 86 G HA3 0.204 4.164 3.960 0.001 0.000 0.292 86 G C 1.775 176.759 174.900 0.139 0.000 1.059 86 G CA 1.124 46.317 45.100 0.155 0.000 0.982 86 G HN 2.369 nan 8.290 nan 0.000 0.505 87 G N 0.457 109.334 108.800 0.128 0.000 2.443 87 G HA2 -0.008 3.953 3.960 0.001 0.000 0.219 87 G HA3 -0.008 3.953 3.960 0.001 0.000 0.219 87 G C 1.322 176.310 174.900 0.147 0.000 1.131 87 G CA 1.495 46.676 45.100 0.136 0.000 0.775 87 G HN 0.804 nan 8.290 nan 0.000 0.547 88 D N -0.521 119.937 120.400 0.097 0.000 2.178 88 D HA 0.140 4.780 4.640 0.001 0.000 0.201 88 D C 1.957 178.296 176.300 0.065 0.000 0.980 88 D CA 1.346 55.372 54.000 0.044 0.000 0.842 88 D CB -0.599 40.184 40.800 -0.028 0.000 0.948 88 D HN 0.548 nan 8.370 nan 0.000 0.472 89 G N -0.431 108.373 108.800 0.006 0.000 2.176 89 G HA2 -0.277 3.684 3.960 0.001 0.000 0.253 89 G HA3 -0.277 3.684 3.960 0.001 0.000 0.253 89 G C 1.219 175.948 174.900 -0.285 0.000 0.979 89 G CA 0.612 45.565 45.100 -0.245 0.000 0.641 89 G HN 0.789 nan 8.290 nan 0.000 0.530 90 A N -0.485 122.187 122.820 -0.247 0.000 1.902 90 A HA 0.172 4.493 4.320 0.001 0.000 0.217 90 A C 2.278 179.614 177.584 -0.413 0.000 1.181 90 A CA 2.571 54.304 52.037 -0.506 0.000 0.623 90 A CB -0.351 17.922 19.000 -1.212 0.000 0.818 90 A HN 0.955 nan 8.150 nan 0.000 0.443 91 M N -1.011 118.451 119.600 -0.230 0.000 2.080 91 M HA -0.128 4.353 4.480 0.001 0.000 0.260 91 M C 1.930 178.158 176.300 -0.119 0.000 1.068 91 M CA 1.632 56.911 55.300 -0.035 0.000 1.109 91 M CB -0.467 32.181 32.600 0.081 0.000 1.342 91 M HN 0.397 nan 8.290 nan 0.000 0.405 92 L N -0.014 121.098 121.223 -0.186 0.000 2.042 92 L HA -0.204 4.137 4.340 0.001 0.000 0.210 92 L C 2.402 179.133 176.870 -0.231 0.000 1.076 92 L CA 1.961 56.651 54.840 -0.250 0.000 0.749 92 L CB -0.825 40.940 42.059 -0.490 0.000 0.893 92 L HN 0.379 nan 8.230 nan 0.000 0.432 93 R N -0.671 119.678 120.500 -0.252 0.000 2.096 93 R HA -0.184 4.157 4.340 0.001 0.000 0.240 93 R C 2.066 178.323 176.300 -0.073 0.000 1.139 93 R CA 1.879 57.873 56.100 -0.177 0.000 0.952 93 R CB -0.196 29.996 30.300 -0.179 0.000 0.854 93 R HN 0.450 nan 8.270 nan 0.000 0.436 94 E N 0.046 120.215 120.200 -0.053 0.000 2.072 94 E HA -0.107 4.244 4.350 0.001 0.000 0.190 94 E C 2.170 178.843 176.600 0.123 0.000 0.982 94 E CA 1.095 57.524 56.400 0.047 0.000 0.803 94 E CB -0.191 29.472 29.700 -0.060 0.000 0.755 94 E HN 0.220 nan 8.360 nan 0.000 0.453 95 V N 1.609 121.532 119.914 0.014 0.000 2.332 95 V HA -0.256 3.865 4.120 0.001 0.000 0.248 95 V C 2.402 178.561 176.094 0.108 0.000 1.055 95 V CA 2.150 64.472 62.300 0.035 0.000 1.038 95 V CB -1.034 30.762 31.823 -0.045 0.000 0.651 95 V HN 0.271 nan 8.190 nan 0.000 0.450 96 T N -0.068 114.513 114.554 0.044 0.000 2.760 96 T HA -0.252 4.099 4.350 0.001 0.000 0.269 96 T C 1.865 176.604 174.700 0.065 0.000 1.047 96 T CA 1.652 63.774 62.100 0.037 0.000 1.139 96 T CB -0.326 68.525 68.868 -0.029 0.000 0.855 96 T HN 0.531 nan 8.240 nan 0.000 0.471 97 R N 0.285 120.839 120.500 0.091 0.000 2.280 97 R HA 0.035 4.376 4.340 0.001 0.000 0.207 97 R C 0.494 176.758 176.300 -0.059 0.000 1.043 97 R CA 0.438 56.545 56.100 0.012 0.000 1.006 97 R CB -0.094 30.197 30.300 -0.014 0.000 0.885 97 R HN 0.533 nan 8.270 nan 0.000 0.467 98 H N 1.382 120.457 119.070 0.008 0.000 2.934 98 H HA 0.102 4.659 4.556 0.001 0.000 0.273 98 H C 0.566 175.891 175.328 -0.005 0.000 1.121 98 H CA 0.042 56.088 56.048 -0.003 0.000 1.451 98 H CB 1.057 30.828 29.762 0.015 0.000 1.469 98 H HN 0.076 nan 8.280 nan 0.000 0.476 99 K N 2.077 122.500 120.400 0.038 0.000 2.147 99 K HA -0.129 4.191 4.320 0.001 0.000 0.205 99 K C 1.288 177.918 176.600 0.050 0.000 1.049 99 K CA 0.768 57.072 56.287 0.029 0.000 0.936 99 K CB 0.274 32.772 32.500 -0.004 0.000 0.722 99 K HN 0.419 nan 8.250 nan 0.000 0.446 100 N N 0.760 119.502 118.700 0.069 0.000 2.381 100 N HA -0.065 4.676 4.740 0.001 0.000 0.182 100 N C 0.195 175.727 175.510 0.037 0.000 1.025 100 N CA 0.391 53.476 53.050 0.059 0.000 0.888 100 N CB -0.086 38.451 38.487 0.082 0.000 0.965 100 N HN -0.090 nan 8.380 nan 0.000 0.438 101 V N 2.425 122.370 119.914 0.051 0.000 2.585 101 V HA -0.038 4.083 4.120 0.001 0.000 0.296 101 V C 1.415 177.522 176.094 0.021 0.000 1.035 101 V CA 0.261 62.567 62.300 0.011 0.000 1.084 101 V CB 0.960 32.802 31.823 0.032 0.000 0.953 101 V HN 0.386 nan 8.190 nan 0.000 0.483 102 E N 2.790 122.985 120.200 -0.009 0.000 2.465 102 E HA 0.180 4.531 4.350 0.001 0.000 0.209 102 E C 0.468 177.157 176.600 0.148 0.000 0.951 102 E CA 0.240 56.671 56.400 0.052 0.000 0.997 102 E CB 0.859 30.578 29.700 0.031 0.000 1.025 102 E HN 0.606 nan 8.360 nan 0.000 0.500 103 S N 0.781 116.615 115.700 0.224 0.000 2.536 103 S HA 0.623 5.094 4.470 0.001 0.000 0.271 103 S C -0.960 173.793 174.600 0.255 0.000 1.134 103 S CA -0.909 57.459 58.200 0.280 0.000 0.897 103 S CB 1.452 64.869 63.200 0.362 0.000 1.094 103 S HN 0.207 nan 8.310 nan 0.000 0.473 104 I N 2.415 123.115 120.570 0.217 0.000 2.533 104 I HA 0.460 4.631 4.170 0.001 0.000 0.290 104 I C -0.702 175.526 176.117 0.184 0.000 1.056 104 I CA -0.585 60.837 61.300 0.203 0.000 1.057 104 I CB 2.620 40.766 38.000 0.243 0.000 1.240 104 I HN 0.649 nan 8.210 nan 0.000 0.423 105 T N 6.587 121.193 114.554 0.087 0.000 2.812 105 T HA 0.456 4.807 4.350 0.001 0.000 0.282 105 T C -0.521 174.172 174.700 -0.011 0.000 0.990 105 T CA -0.466 61.637 62.100 0.004 0.000 0.960 105 T CB 1.712 70.578 68.868 -0.003 0.000 0.948 105 T HN 0.492 nan 8.240 nan 0.000 0.438 106 M N 4.379 124.044 119.600 0.107 0.000 2.114 106 M HA 0.491 4.971 4.480 0.001 0.000 0.332 106 M C -1.314 175.017 176.300 0.051 0.000 1.014 106 M CA -0.688 54.700 55.300 0.147 0.000 0.956 106 M CB 0.606 33.462 32.600 0.426 0.000 1.551 106 M HN 0.328 nan 8.290 nan 0.000 0.427 107 V N 4.279 124.170 119.914 -0.037 0.000 2.465 107 V HA 0.467 4.587 4.120 0.001 0.000 0.279 107 V C -0.392 175.730 176.094 0.047 0.000 1.045 107 V CA -0.283 62.011 62.300 -0.010 0.000 0.938 107 V CB 1.507 33.258 31.823 -0.120 0.000 0.986 107 V HN 0.807 nan 8.190 nan 0.000 0.467 108 E N 2.823 123.068 120.200 0.075 0.000 2.356 108 E HA 0.430 4.781 4.350 0.001 0.000 0.275 108 E C 0.176 176.814 176.600 0.063 0.000 0.904 108 E CA -0.688 55.755 56.400 0.072 0.000 0.757 108 E CB 1.827 31.581 29.700 0.089 0.000 1.232 108 E HN 0.374 nan 8.360 nan 0.000 0.442 109 I N 1.919 122.518 120.570 0.049 0.000 2.208 109 I HA -0.056 4.114 4.170 0.001 0.000 0.245 109 I C 0.043 176.184 176.117 0.041 0.000 1.097 109 I CA 1.790 63.114 61.300 0.039 0.000 1.363 109 I CB 0.102 38.117 38.000 0.026 0.000 1.051 109 I HN 0.609 nan 8.210 nan 0.000 0.413 110 D N -1.729 118.697 120.400 0.044 0.000 2.655 110 D HA 0.247 4.888 4.640 0.001 0.000 0.229 110 D C 0.315 176.639 176.300 0.039 0.000 1.229 110 D CA 0.016 54.040 54.000 0.041 0.000 0.807 110 D CB 1.178 42.002 40.800 0.040 0.000 1.514 110 D HN -0.033 nan 8.370 nan 0.000 0.444 111 A N 0.893 123.727 122.820 0.024 0.000 2.172 111 A HA 0.175 4.496 4.320 0.001 0.000 0.216 111 A C 1.861 179.440 177.584 -0.008 0.000 1.154 111 A CA 1.818 53.856 52.037 0.002 0.000 0.701 111 A CB -0.840 18.151 19.000 -0.015 0.000 0.789 111 A HN 0.678 nan 8.150 nan 0.000 0.465 112 G N -0.778 108.039 108.800 0.027 0.000 2.414 112 G HA2 -0.109 3.852 3.960 0.001 0.000 0.215 112 G HA3 -0.109 3.852 3.960 0.001 0.000 0.215 112 G C 1.536 176.518 174.900 0.138 0.000 1.188 112 G CA 0.983 46.122 45.100 0.066 0.000 0.783 112 G HN 0.425 nan 8.290 nan 0.000 0.537 113 V N 0.504 120.491 119.914 0.122 0.000 2.688 113 V HA -0.134 3.987 4.120 0.001 0.000 0.256 113 V C 2.809 178.962 176.094 0.099 0.000 1.084 113 V CA 1.759 64.130 62.300 0.119 0.000 1.103 113 V CB -0.079 31.785 31.823 0.069 0.000 0.688 113 V HN 0.189 nan 8.190 nan 0.000 0.480 114 V N 0.369 120.315 119.914 0.054 0.000 2.331 114 V HA -0.107 4.014 4.120 0.001 0.000 0.242 114 V C 2.663 178.734 176.094 -0.038 0.000 1.034 114 V CA 1.900 64.212 62.300 0.020 0.000 1.027 114 V CB -0.412 31.393 31.823 -0.030 0.000 0.667 114 V HN 0.759 nan 8.190 nan 0.000 0.457 115 S N -0.359 115.278 115.700 -0.104 0.000 2.447 115 S HA -0.126 4.344 4.470 0.001 0.000 0.233 115 S C 1.913 176.430 174.600 -0.138 0.000 1.006 115 S CA 1.125 59.224 58.200 -0.169 0.000 0.957 115 S CB -0.608 62.454 63.200 -0.231 0.000 0.773 115 S HN 0.374 nan 8.310 nan 0.000 0.507 116 F N 1.699 121.629 119.950 -0.033 0.000 2.146 116 F HA 0.047 4.575 4.527 0.001 0.000 0.298 116 F C 2.786 178.603 175.800 0.029 0.000 1.096 116 F CA -0.371 57.628 58.000 -0.002 0.000 1.275 116 F CB -1.051 37.919 39.000 -0.049 0.000 1.008 116 F HN 0.285 nan 8.300 nan 0.000 0.480 117 C N -0.659 118.756 119.300 0.191 0.000 2.435 117 C HA -0.111 4.350 4.460 0.001 0.000 0.279 117 C C 2.870 177.915 174.990 0.091 0.000 1.321 117 C CA 0.518 59.592 59.018 0.094 0.000 1.752 117 C CB -1.050 26.712 27.740 0.037 0.000 1.959 117 C HN 0.375 nan 8.230 nan 0.000 0.500 118 R N 0.574 121.127 120.500 0.089 0.000 2.091 118 R HA -0.179 4.162 4.340 0.001 0.000 0.238 118 R C 2.565 178.872 176.300 0.012 0.000 1.136 118 R CA 2.243 58.391 56.100 0.080 0.000 0.959 118 R CB -0.309 29.994 30.300 0.005 0.000 0.856 118 R HN 0.683 nan 8.270 nan 0.000 0.437 119 Q N -0.658 119.118 119.800 -0.040 0.000 2.062 119 Q HA -0.132 4.208 4.340 0.001 0.000 0.196 119 Q C 1.752 177.620 176.000 -0.220 0.000 0.967 119 Q CA 1.551 57.242 55.803 -0.188 0.000 0.832 119 Q CB -0.651 27.887 28.738 -0.333 0.000 0.899 119 Q HN 0.556 nan 8.270 nan 0.000 0.442 120 Y N -0.640 119.675 120.300 0.026 0.000 2.476 120 Y HA 0.377 4.928 4.550 0.001 0.000 0.283 120 Y C 1.108 176.989 175.900 -0.032 0.000 1.109 120 Y CA 0.159 58.258 58.100 -0.003 0.000 1.246 120 Y CB 0.910 39.344 38.460 -0.043 0.000 1.068 120 Y HN 0.164 nan 8.280 nan 0.000 0.552 121 L N 2.640 123.912 121.223 0.082 0.000 2.825 121 L HA 0.256 4.597 4.340 0.001 0.000 0.236 121 L C -1.734 175.183 176.870 0.078 0.000 1.301 121 L CA -1.153 53.700 54.840 0.023 0.000 0.977 121 L CB 0.859 42.784 42.059 -0.223 0.000 1.300 121 L HN -0.057 nan 8.230 nan 0.000 0.486 122 P HA -0.104 nan 4.420 nan 0.000 0.223 122 P C 0.664 178.000 177.300 0.060 0.000 1.151 122 P CA 1.089 64.223 63.100 0.056 0.000 0.787 122 P CB 0.321 32.036 31.700 0.026 0.000 0.788 123 N N -0.966 117.786 118.700 0.086 0.000 2.467 123 N HA -0.068 4.673 4.740 0.001 0.000 0.184 123 N C 1.519 177.038 175.510 0.016 0.000 1.106 123 N CA 0.524 53.599 53.050 0.043 0.000 0.892 123 N CB -0.615 37.890 38.487 0.029 0.000 0.969 123 N HN 0.319 nan 8.380 nan 0.000 0.454 124 H N 1.169 120.204 119.070 -0.058 0.000 2.284 124 H HA -0.041 4.515 4.556 0.001 0.000 0.304 124 H C 1.943 177.168 175.328 -0.172 0.000 1.069 124 H CA 1.977 57.959 56.048 -0.110 0.000 1.327 124 H CB -0.201 29.505 29.762 -0.094 0.000 1.387 124 H HN 0.499 nan 8.280 nan 0.000 0.498 125 N N 0.489 119.167 118.700 -0.035 0.000 2.216 125 N HA -0.084 4.657 4.740 0.001 0.000 0.183 125 N C 0.910 176.308 175.510 -0.186 0.000 1.017 125 N CA 1.256 54.162 53.050 -0.240 0.000 0.861 125 N CB 0.022 38.307 38.487 -0.337 0.000 0.986 125 N HN 0.319 nan 8.380 nan 0.000 0.428 126 A N -0.872 121.897 122.820 -0.086 0.000 2.739 126 A HA 0.032 4.352 4.320 0.001 0.000 0.296 126 A C 1.312 178.855 177.584 -0.069 0.000 1.488 126 A CA 1.226 53.224 52.037 -0.066 0.000 0.746 126 A CB -2.259 16.695 19.000 -0.076 0.000 1.047 126 A HN 1.670 nan 8.150 nan 0.000 0.477 127 G N -1.861 106.908 108.800 -0.052 0.000 2.184 127 G HA2 -0.173 3.788 3.960 0.001 0.000 0.264 127 G HA3 -0.173 3.788 3.960 0.001 0.000 0.264 127 G C 1.514 176.376 174.900 -0.063 0.000 0.975 127 G CA 1.722 46.805 45.100 -0.029 0.000 0.642 127 G HN 2.247 nan 8.290 nan 0.000 0.536 128 S N -1.000 114.597 115.700 -0.171 0.000 2.419 128 S HA -0.072 4.399 4.470 0.001 0.000 0.235 128 S C 1.993 176.419 174.600 -0.290 0.000 1.019 128 S CA 1.920 59.965 58.200 -0.258 0.000 0.982 128 S CB -0.307 62.655 63.200 -0.397 0.000 0.789 128 S HN 0.582 nan 8.310 nan 0.000 0.490 129 Y N 1.918 122.109 120.300 -0.181 0.000 2.421 129 Y HA 0.044 4.595 4.550 0.001 0.000 0.292 129 Y C 2.111 178.016 175.900 0.008 0.000 1.136 129 Y CA 0.708 58.697 58.100 -0.185 0.000 1.255 129 Y CB -0.318 38.079 38.460 -0.104 0.000 0.991 129 Y HN 0.354 nan 8.280 nan 0.000 0.552 130 D N -0.210 120.274 120.400 0.140 0.000 2.363 130 D HA -0.114 4.527 4.640 0.001 0.000 0.220 130 D C 0.279 176.644 176.300 0.109 0.000 0.994 130 D CA 0.520 54.591 54.000 0.117 0.000 0.890 130 D CB -0.177 40.665 40.800 0.070 0.000 0.906 130 D HN 0.357 nan 8.370 nan 0.000 0.530 131 D N 1.284 121.743 120.400 0.098 0.000 2.450 131 D HA -0.023 4.618 4.640 0.001 0.000 0.247 131 D C -1.437 174.955 176.300 0.153 0.000 1.162 131 D CA -1.485 52.573 54.000 0.097 0.000 0.879 131 D CB 2.037 42.875 40.800 0.064 0.000 1.163 131 D HN -0.088 nan 8.370 nan 0.000 0.472 132 P HA -0.136 nan 4.420 nan 0.000 0.217 132 P C 0.862 178.238 177.300 0.126 0.000 1.151 132 P CA 1.254 64.417 63.100 0.105 0.000 0.849 132 P CB 0.192 31.936 31.700 0.074 0.000 0.787 133 R N -2.580 118.006 120.500 0.144 0.000 2.313 133 R HA 0.104 4.444 4.340 0.001 0.000 0.199 133 R C 0.615 177.037 176.300 0.204 0.000 0.958 133 R CA -0.176 56.014 56.100 0.150 0.000 1.047 133 R CB -0.440 29.943 30.300 0.138 0.000 0.955 133 R HN 0.200 nan 8.270 nan 0.000 0.481 134 F N 1.952 121.947 119.950 0.074 0.000 2.399 134 F HA 0.289 4.817 4.527 0.001 0.000 0.342 134 F C -0.086 175.769 175.800 0.091 0.000 1.106 134 F CA -0.732 57.320 58.000 0.085 0.000 1.196 134 F CB 0.745 39.806 39.000 0.102 0.000 1.163 134 F HN -0.358 nan 8.300 nan 0.000 0.547 135 K N 6.848 126.703 120.400 -0.910 0.000 2.507 135 K HA 0.424 4.745 4.320 0.001 0.000 0.251 135 K C -2.106 173.866 176.600 -1.046 0.000 0.943 135 K CA -0.956 54.848 56.287 -0.805 0.000 0.794 135 K CB 1.879 34.220 32.500 -0.265 0.000 1.188 135 K HN 0.694 nan 8.250 nan 0.000 0.428 136 L N 4.652 125.406 121.223 -0.782 0.000 2.295 136 L HA 0.466 4.807 4.340 0.001 0.000 0.285 136 L C -1.264 175.552 176.870 -0.091 0.000 1.035 136 L CA -0.370 54.302 54.840 -0.281 0.000 0.806 136 L CB 1.638 43.677 42.059 -0.033 0.000 1.214 136 L HN 0.318 nan 8.230 nan 0.000 0.426 137 V N 5.929 125.849 119.914 0.010 0.000 2.680 137 V HA 0.506 4.627 4.120 0.001 0.000 0.309 137 V C -0.407 175.744 176.094 0.095 0.000 1.052 137 V CA -0.676 61.676 62.300 0.086 0.000 0.908 137 V CB 1.993 33.947 31.823 0.219 0.000 1.001 137 V HN 0.491 nan 8.190 nan 0.000 0.431 138 I N 4.115 124.735 120.570 0.084 0.000 2.328 138 I HA 0.668 4.839 4.170 0.001 0.000 0.287 138 I C -0.432 175.739 176.117 0.089 0.000 1.012 138 I CA 0.083 61.428 61.300 0.074 0.000 1.195 138 I CB 0.897 38.924 38.000 0.045 0.000 1.350 138 I HN 0.744 nan 8.210 nan 0.000 0.464 139 D N 3.746 124.209 120.400 0.105 0.000 2.798 139 D HA 0.097 4.737 4.640 0.001 0.000 0.265 139 D C -1.283 175.080 176.300 0.106 0.000 1.223 139 D CA -0.471 53.596 54.000 0.113 0.000 0.743 139 D CB 1.571 42.474 40.800 0.173 0.000 1.276 139 D HN 0.362 nan 8.370 nan 0.000 0.421 140 D N -0.182 120.268 120.400 0.083 0.000 2.455 140 D HA 0.319 4.960 4.640 0.001 0.000 0.241 140 D C 1.402 177.768 176.300 0.110 0.000 1.138 140 D CA 0.820 54.856 54.000 0.060 0.000 0.877 140 D CB 1.397 42.216 40.800 0.032 0.000 1.187 140 D HN 0.441 nan 8.370 nan 0.000 0.451 141 G N 2.356 111.186 108.800 0.050 0.000 2.422 141 G HA2 -0.163 3.798 3.960 0.001 0.000 0.218 141 G HA3 -0.163 3.798 3.960 0.001 0.000 0.218 141 G C 1.519 176.511 174.900 0.152 0.000 1.140 141 G CA 0.731 45.882 45.100 0.085 0.000 0.775 141 G HN 0.479 nan 8.290 nan 0.000 0.545 142 V N 1.186 121.108 119.914 0.014 0.000 2.548 142 V HA -0.102 4.019 4.120 0.001 0.000 0.249 142 V C 2.468 178.655 176.094 0.155 0.000 1.055 142 V CA 1.583 63.940 62.300 0.095 0.000 1.065 142 V CB -0.434 31.368 31.823 -0.035 0.000 0.681 142 V HN 0.342 nan 8.190 nan 0.000 0.462 143 N N 0.129 118.902 118.700 0.121 0.000 2.453 143 N HA -0.101 4.640 4.740 0.001 0.000 0.183 143 N C 0.920 176.501 175.510 0.119 0.000 1.041 143 N CA 0.636 53.742 53.050 0.094 0.000 0.900 143 N CB -0.353 38.167 38.487 0.054 0.000 0.961 143 N HN 0.447 nan 8.380 nan 0.000 0.443 144 F N 0.297 120.300 119.950 0.089 0.000 2.778 144 F HA 0.107 4.635 4.527 0.001 0.000 0.295 144 F C 1.480 177.360 175.800 0.135 0.000 1.262 144 F CA -0.051 58.019 58.000 0.116 0.000 1.429 144 F CB -0.082 39.002 39.000 0.141 0.000 1.072 144 F HN -0.167 nan 8.300 nan 0.000 0.514 145 V N -0.096 119.954 119.914 0.226 0.000 3.647 145 V HA -0.035 4.086 4.120 0.001 0.000 0.279 145 V C 1.418 177.548 176.094 0.060 0.000 1.314 145 V CA 1.081 63.465 62.300 0.141 0.000 1.125 145 V CB -0.484 31.399 31.823 0.100 0.000 0.907 145 V HN 0.397 nan 8.190 nan 0.000 0.434 146 N N -0.263 118.436 118.700 -0.002 0.000 2.290 146 N HA 0.071 4.812 4.740 0.001 0.000 0.179 146 N C 0.103 175.543 175.510 -0.117 0.000 1.016 146 N CA 0.318 53.320 53.050 -0.081 0.000 0.871 146 N CB 0.097 38.497 38.487 -0.144 0.000 0.987 146 N HN 0.567 nan 8.380 nan 0.000 0.431 147 Q N -1.925 117.765 119.800 -0.184 0.000 0.987 147 Q HA -0.136 4.204 4.340 0.001 0.000 0.105 147 Q C -0.870 174.980 176.000 -0.249 0.000 1.161 147 Q CA 0.950 56.701 55.803 -0.086 0.000 0.193 147 Q CB -0.767 27.995 28.738 0.041 0.000 5.423 147 Q HN 0.139 nan 8.270 nan 0.000 0.292 148 T N 0.681 115.166 114.554 -0.116 0.000 3.240 148 T HA 0.335 4.685 4.350 0.001 0.000 0.248 148 T C 0.042 174.706 174.700 -0.061 0.000 0.929 148 T CA 0.403 62.443 62.100 -0.100 0.000 0.939 148 T CB -0.118 68.714 68.868 -0.060 0.000 1.114 148 T HN 0.625 nan 8.240 nan 0.000 0.558 149 S N 0.811 116.478 115.700 -0.055 0.000 3.476 149 S HA -0.200 4.271 4.470 0.001 0.000 0.309 149 S C 0.522 175.076 174.600 -0.076 0.000 1.222 149 S CA 0.567 58.737 58.200 -0.051 0.000 0.922 149 S CB -1.394 61.774 63.200 -0.052 0.000 1.023 149 S HN 0.727 nan 8.310 nan 0.000 0.591 150 Q N 0.152 119.916 119.800 -0.061 0.000 2.382 150 Q HA 0.541 4.882 4.340 0.001 0.000 0.229 150 Q C 0.240 176.007 176.000 -0.388 0.000 1.006 150 Q CA 0.288 55.969 55.803 -0.204 0.000 0.916 150 Q CB 1.029 29.727 28.738 -0.067 0.000 1.235 150 Q HN 0.286 nan 8.270 nan 0.000 0.512 151 T N 1.506 115.563 114.554 -0.829 0.000 3.295 151 T HA 0.576 4.927 4.350 0.001 0.000 0.331 151 T C -1.839 172.385 174.700 -0.794 0.000 1.142 151 T CA -0.494 61.239 62.100 -0.612 0.000 1.078 151 T CB 0.265 68.970 68.868 -0.272 0.000 1.150 151 T HN 0.385 nan 8.240 nan 0.000 0.465 152 F N 1.828 121.819 119.950 0.067 0.000 2.611 152 F HA 0.559 5.087 4.527 0.001 0.000 0.324 152 F C 1.073 176.909 175.800 0.061 0.000 1.061 152 F CA -0.999 57.049 58.000 0.079 0.000 0.954 152 F CB 1.502 40.529 39.000 0.044 0.000 1.301 152 F HN 0.414 nan 8.300 nan 0.000 0.482 153 D N -0.027 120.508 120.400 0.226 0.000 2.380 153 D HA 0.186 4.826 4.640 0.001 0.000 0.212 153 D C -0.304 175.926 176.300 -0.116 0.000 1.021 153 D CA 1.040 55.043 54.000 0.005 0.000 0.884 153 D CB 1.223 41.907 40.800 -0.195 0.000 1.001 153 D HN 0.056 nan 8.370 nan 0.000 0.506 154 V N 1.472 121.341 119.914 -0.076 0.000 2.760 154 V HA 0.405 4.526 4.120 0.001 0.000 0.309 154 V C -0.589 175.438 176.094 -0.111 0.000 1.077 154 V CA -0.724 61.497 62.300 -0.132 0.000 0.910 154 V CB 2.962 34.658 31.823 -0.213 0.000 1.008 154 V HN -0.123 nan 8.190 nan 0.000 0.424 155 I N 5.037 125.530 120.570 -0.128 0.000 2.406 155 I HA 0.529 4.700 4.170 0.001 0.000 0.290 155 I C -0.808 175.142 176.117 -0.278 0.000 0.999 155 I CA -0.339 60.862 61.300 -0.166 0.000 1.124 155 I CB 1.830 39.838 38.000 0.014 0.000 1.289 155 I HN 0.416 nan 8.210 nan 0.000 0.441 156 I N 5.083 125.504 120.570 -0.249 0.000 2.389 156 I HA 0.319 4.489 4.170 0.001 0.000 0.288 156 I C -0.063 175.949 176.117 -0.175 0.000 0.999 156 I CA -0.230 60.914 61.300 -0.260 0.000 1.129 156 I CB 1.822 39.706 38.000 -0.193 0.000 1.288 156 I HN 0.452 nan 8.210 nan 0.000 0.444 157 S N 3.375 118.948 115.700 -0.211 0.000 2.501 157 S HA 0.289 4.759 4.470 0.001 0.000 0.301 157 S C 0.438 175.074 174.600 0.060 0.000 1.096 157 S CA -0.577 57.624 58.200 0.002 0.000 1.063 157 S CB 1.417 64.715 63.200 0.163 0.000 1.042 157 S HN 0.572 nan 8.310 nan 0.000 0.494 158 D N 1.332 121.803 120.400 0.118 0.000 2.317 158 D HA 0.099 4.739 4.640 0.001 0.000 0.211 158 D C 0.774 177.152 176.300 0.129 0.000 0.966 158 D CA 0.683 54.770 54.000 0.144 0.000 0.876 158 D CB 0.020 40.895 40.800 0.125 0.000 0.927 158 D HN 0.618 nan 8.370 nan 0.000 0.519 159 C N -1.287 118.110 119.300 0.161 0.000 3.236 159 C HA 0.892 5.353 4.460 0.001 0.000 0.312 159 C C -0.509 174.669 174.990 0.313 0.000 1.374 159 C CA -0.590 58.521 59.018 0.155 0.000 1.455 159 C CB 1.615 29.386 27.740 0.052 0.000 1.834 159 C HN 0.214 nan 8.230 nan 0.000 0.460 160 T N -1.580 113.137 114.554 0.273 0.000 2.889 160 T HA 0.413 4.764 4.350 0.001 0.000 0.315 160 T C -1.170 173.676 174.700 0.243 0.000 1.291 160 T CA -0.149 62.215 62.100 0.441 0.000 1.028 160 T CB 1.338 70.491 68.868 0.474 0.000 1.235 160 T HN 1.020 nan 8.240 nan 0.000 0.491 161 D N 3.778 124.291 120.400 0.189 0.000 2.479 161 D HA 0.107 4.747 4.640 0.001 0.000 0.257 161 D C -1.717 174.621 176.300 0.063 0.000 1.230 161 D CA -0.578 53.418 54.000 -0.006 0.000 0.912 161 D CB 0.616 41.268 40.800 -0.246 0.000 1.130 161 D HN 0.378 nan 8.370 nan 0.000 0.515 162 P HA 0.186 nan 4.420 nan 0.000 0.274 162 P C 0.195 177.524 177.300 0.048 0.000 1.231 162 P CA -0.554 62.574 63.100 0.046 0.000 0.790 162 P CB 1.020 32.732 31.700 0.019 0.000 0.951 163 I N 0.735 121.336 120.570 0.053 0.000 2.519 163 I HA 0.553 4.724 4.170 0.001 0.000 0.287 163 I C 0.429 176.563 176.117 0.029 0.000 1.047 163 I CA 0.610 61.937 61.300 0.044 0.000 1.381 163 I CB 0.492 38.521 38.000 0.048 0.000 1.417 163 I HN 0.620 nan 8.210 nan 0.000 0.540 164 G N 5.588 114.402 108.800 0.023 0.000 2.506 164 G HA2 0.362 4.323 3.960 0.001 0.000 0.292 164 G HA3 0.362 4.323 3.960 0.001 0.000 0.292 164 G C -2.789 172.120 174.900 0.015 0.000 1.425 164 G CA -0.543 44.567 45.100 0.017 0.000 0.788 164 G HN 0.368 nan 8.290 nan 0.000 0.490 165 P HA 0.146 nan 4.420 nan 0.000 0.216 165 P C 1.634 178.943 177.300 0.015 0.000 1.156 165 P CA 1.439 64.546 63.100 0.012 0.000 0.855 165 P CB 0.339 32.046 31.700 0.011 0.000 0.786 166 G N -0.597 108.213 108.800 0.017 0.000 3.189 166 G HA2 0.008 3.969 3.960 0.001 0.000 0.225 166 G HA3 0.008 3.969 3.960 0.001 0.000 0.225 166 G C 0.363 175.279 174.900 0.026 0.000 1.159 166 G CA -0.106 45.006 45.100 0.021 0.000 0.763 166 G HN 0.106 nan 8.290 nan 0.000 0.549 167 E N 1.054 121.268 120.200 0.024 0.000 2.404 167 E HA 0.191 4.542 4.350 0.001 0.000 0.261 167 E C 0.344 176.966 176.600 0.037 0.000 1.074 167 E CA -0.003 56.415 56.400 0.029 0.000 0.917 167 E CB 1.007 30.722 29.700 0.025 0.000 0.965 167 E HN 0.038 nan 8.360 nan 0.000 0.433 168 S N 1.747 117.480 115.700 0.055 0.000 2.573 168 S HA 0.047 4.518 4.470 0.001 0.000 0.277 168 S C 1.539 176.170 174.600 0.052 0.000 1.346 168 S CA -0.295 57.954 58.200 0.082 0.000 1.034 168 S CB 0.445 63.717 63.200 0.121 0.000 0.879 168 S HN 0.393 nan 8.310 nan 0.000 0.528 169 L N 0.321 121.564 121.223 0.033 0.000 2.253 169 L HA 0.147 4.487 4.340 0.001 0.000 0.205 169 L C 1.075 177.746 176.870 -0.332 0.000 1.078 169 L CA 1.078 55.797 54.840 -0.202 0.000 0.805 169 L CB -0.157 41.663 42.059 -0.398 0.000 0.963 169 L HN 0.643 nan 8.230 nan 0.000 0.459 170 F N -1.306 118.680 119.950 0.060 0.000 2.717 170 F HA 0.150 4.677 4.527 0.001 0.000 0.297 170 F C 0.986 176.918 175.800 0.221 0.000 1.113 170 F CA -0.123 57.907 58.000 0.051 0.000 1.319 170 F CB 0.195 39.079 39.000 -0.193 0.000 1.097 170 F HN -0.198 nan 8.300 nan 0.000 0.595 171 T N -0.194 114.600 114.554 0.399 0.000 2.902 171 T HA 0.504 4.855 4.350 0.001 0.000 0.283 171 T C -0.426 174.480 174.700 0.345 0.000 1.009 171 T CA -0.553 61.822 62.100 0.459 0.000 1.051 171 T CB 1.696 70.761 68.868 0.328 0.000 0.999 171 T HN -0.063 nan 8.240 nan 0.000 0.474 172 S N 0.396 116.299 115.700 0.338 0.000 2.614 172 S HA 0.491 4.962 4.470 0.001 0.000 0.259 172 S C 0.928 175.483 174.600 -0.075 0.000 1.118 172 S CA -0.304 57.919 58.200 0.039 0.000 1.065 172 S CB 0.352 63.483 63.200 -0.115 0.000 1.121 172 S HN 0.816 nan 8.310 nan 0.000 0.458 173 A N 4.230 127.046 122.820 -0.007 0.000 2.019 173 A HA 0.048 4.368 4.320 0.001 0.000 0.219 173 A C 1.550 179.148 177.584 0.024 0.000 1.164 173 A CA 1.336 53.375 52.037 0.004 0.000 0.644 173 A CB -0.544 18.477 19.000 0.035 0.000 0.805 173 A HN 0.832 nan 8.150 nan 0.000 0.449 174 F N -0.316 119.515 119.950 -0.198 0.000 2.037 174 F HA -0.057 4.470 4.527 0.001 0.000 0.291 174 F C 2.134 177.840 175.800 -0.157 0.000 1.137 174 F CA 1.048 58.946 58.000 -0.170 0.000 1.178 174 F CB -0.998 37.859 39.000 -0.239 0.000 0.995 174 F HN 0.304 nan 8.300 nan 0.000 0.472 175 Y N 1.099 121.122 120.300 -0.461 0.000 2.207 175 Y HA -0.202 4.348 4.550 0.001 0.000 0.287 175 Y C 2.620 178.019 175.900 -0.836 0.000 1.156 175 Y CA 1.304 58.961 58.100 -0.739 0.000 1.182 175 Y CB -1.493 36.650 38.460 -0.529 0.000 0.979 175 Y HN 0.347 nan 8.280 nan 0.000 0.521 176 E N -0.271 119.414 120.200 -0.857 0.000 2.051 176 E HA -0.143 4.207 4.350 0.001 0.000 0.192 176 E C 2.588 179.014 176.600 -0.291 0.000 0.991 176 E CA 1.197 57.166 56.400 -0.718 0.000 0.799 176 E CB -0.517 28.912 29.700 -0.452 0.000 0.748 176 E HN 0.433 nan 8.360 nan 0.000 0.449 177 G N 0.382 109.085 108.800 -0.162 0.000 2.418 177 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 177 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 177 G C 1.738 176.630 174.900 -0.014 0.000 1.158 177 G CA 0.825 45.915 45.100 -0.017 0.000 0.771 177 G HN 0.405 nan 8.290 nan 0.000 0.545 178 C N -0.056 119.172 119.300 -0.119 0.000 2.413 178 C HA 0.028 4.489 4.460 0.001 0.000 0.276 178 C C 2.792 177.786 174.990 0.007 0.000 1.248 178 C CA 1.191 60.162 59.018 -0.078 0.000 1.742 178 C CB -0.453 27.084 27.740 -0.339 0.000 2.017 178 C HN 0.464 nan 8.230 nan 0.000 0.481 179 K N 0.533 120.866 120.400 -0.113 0.000 2.057 179 K HA -0.126 4.195 4.320 0.001 0.000 0.206 179 K C 2.563 179.130 176.600 -0.056 0.000 1.050 179 K CA 1.769 57.972 56.287 -0.140 0.000 0.935 179 K CB -0.208 32.038 32.500 -0.424 0.000 0.715 179 K HN 0.445 nan 8.250 nan 0.000 0.439 180 R N 0.608 121.077 120.500 -0.051 0.000 2.120 180 R HA -0.129 4.212 4.340 0.001 0.000 0.234 180 R C 2.262 178.578 176.300 0.027 0.000 1.123 180 R CA 1.747 57.838 56.100 -0.016 0.000 0.975 180 R CB -1.995 28.298 30.300 -0.012 0.000 0.866 180 R HN 0.661 nan 8.270 nan 0.000 0.446 181 C N -0.679 118.668 119.300 0.077 0.000 2.626 181 C HA 0.515 4.976 4.460 0.001 0.000 0.266 181 C C 0.848 175.914 174.990 0.128 0.000 1.317 181 C CA -0.894 58.197 59.018 0.121 0.000 1.716 181 C CB -1.421 26.473 27.740 0.257 0.000 1.819 181 C HN 0.539 nan 8.230 nan 0.000 0.578 182 L N 2.537 123.832 121.223 0.120 0.000 2.325 182 L HA 0.411 4.752 4.340 0.001 0.000 0.279 182 L C -0.132 176.799 176.870 0.101 0.000 1.054 182 L CA -0.200 54.730 54.840 0.150 0.000 0.804 182 L CB 0.795 42.960 42.059 0.177 0.000 1.200 182 L HN 0.303 nan 8.230 nan 0.000 0.436 183 N N 3.711 122.479 118.700 0.114 0.000 2.371 183 N HA 0.116 4.857 4.740 0.001 0.000 0.243 183 N C -1.676 173.900 175.510 0.110 0.000 1.287 183 N CA -1.235 51.874 53.050 0.099 0.000 0.911 183 N CB 0.614 39.176 38.487 0.126 0.000 1.142 183 N HN 0.334 nan 8.380 nan 0.000 0.451 184 P HA -0.025 nan 4.420 nan 0.000 0.217 184 P C 0.795 178.154 177.300 0.099 0.000 1.150 184 P CA 1.216 64.365 63.100 0.081 0.000 0.832 184 P CB 0.117 31.853 31.700 0.061 0.000 0.787 185 G N -1.121 107.755 108.800 0.126 0.000 3.088 185 G HA2 0.183 4.143 3.960 0.001 0.000 0.212 185 G HA3 0.183 4.143 3.960 0.001 0.000 0.212 185 G C 0.770 175.768 174.900 0.162 0.000 1.173 185 G CA 0.108 45.273 45.100 0.109 0.000 0.779 185 G HN 0.355 nan 8.290 nan 0.000 0.540 186 G N -0.132 108.782 108.800 0.189 0.000 2.572 186 G HA2 0.507 4.468 3.960 0.001 0.000 0.261 186 G HA3 0.507 4.468 3.960 0.001 0.000 0.261 186 G C -0.519 174.425 174.900 0.074 0.000 1.197 186 G CA -0.530 44.683 45.100 0.188 0.000 0.870 186 G HN 0.224 nan 8.290 nan 0.000 0.548 187 I N -0.457 120.093 120.570 -0.032 0.000 2.569 187 I HA 0.402 4.572 4.170 0.001 0.000 0.296 187 I C -1.241 174.743 176.117 -0.222 0.000 1.028 187 I CA -0.708 60.428 61.300 -0.274 0.000 1.082 187 I CB 2.407 40.128 38.000 -0.465 0.000 1.264 187 I HN 0.403 nan 8.210 nan 0.000 0.429 188 F N 6.843 126.479 119.950 -0.524 0.000 2.467 188 F HA 0.698 5.226 4.527 0.001 0.000 0.336 188 F C -0.635 174.904 175.800 -0.435 0.000 1.123 188 F CA -0.672 57.060 58.000 -0.447 0.000 0.964 188 F CB 1.370 40.027 39.000 -0.572 0.000 1.136 188 F HN 0.212 nan 8.300 nan 0.000 0.447 189 V N 2.997 122.420 119.914 -0.817 0.000 2.769 189 V HA 1.028 5.149 4.120 0.001 0.000 0.312 189 V C -1.005 174.629 176.094 -0.767 0.000 1.061 189 V CA -0.507 61.463 62.300 -0.551 0.000 0.931 189 V CB 1.011 32.736 31.823 -0.164 0.000 1.010 189 V HN 1.265 nan 8.190 nan 0.000 0.433 190 A N 2.750 125.356 122.820 -0.357 0.000 2.574 190 A HA 0.677 4.998 4.320 0.001 0.000 0.297 190 A C -0.725 176.908 177.584 0.083 0.000 1.062 190 A CA -0.681 51.264 52.037 -0.152 0.000 0.686 190 A CB 1.975 20.949 19.000 -0.043 0.000 1.285 190 A HN 1.110 nan 8.150 nan 0.000 0.403 191 Q N 1.811 121.684 119.800 0.122 0.000 2.297 191 Q HA 0.119 4.460 4.340 0.001 0.000 0.267 191 Q C -0.817 175.190 176.000 0.011 0.000 1.006 191 Q CA 0.468 56.321 55.803 0.082 0.000 0.896 191 Q CB 0.520 29.370 28.738 0.187 0.000 1.186 191 Q HN 0.819 nan 8.270 nan 0.000 0.392 192 N N 2.787 121.423 118.700 -0.107 0.000 2.365 192 N HA 0.176 4.917 4.740 0.001 0.000 0.257 192 N C -0.238 175.210 175.510 -0.103 0.000 1.287 192 N CA 0.639 53.681 53.050 -0.013 0.000 0.882 192 N CB 0.420 38.998 38.487 0.151 0.000 1.250 192 N HN 0.899 nan 8.380 nan 0.000 0.507 193 G N 0.742 109.436 108.800 -0.177 0.000 2.829 193 G HA2 -0.240 3.721 3.960 0.001 0.000 0.628 193 G HA3 -0.240 3.721 3.960 0.001 0.000 0.628 193 G C -0.256 174.556 174.900 -0.147 0.000 1.412 193 G CA -0.253 44.756 45.100 -0.151 0.000 0.864 193 G HN 0.403 nan 8.290 nan 0.000 0.544 194 V N -1.404 118.474 119.914 -0.060 0.000 2.583 194 V HA 0.556 4.677 4.120 0.001 0.000 0.287 194 V C 1.229 177.338 176.094 0.025 0.000 1.051 194 V CA 0.441 62.736 62.300 -0.008 0.000 1.010 194 V CB 1.107 32.974 31.823 0.073 0.000 0.988 194 V HN 1.377 nan 8.190 nan 0.000 0.478 195 C N 4.115 123.444 119.300 0.049 0.000 2.799 195 C HA 0.231 4.692 4.460 0.001 0.000 0.267 195 C C 1.751 176.870 174.990 0.215 0.000 1.257 195 C CA 0.208 59.277 59.018 0.085 0.000 1.702 195 C CB -1.408 26.333 27.740 0.003 0.000 1.934 195 C HN 1.049 nan 8.230 nan 0.000 0.594 196 F N 1.434 121.407 119.950 0.037 0.000 2.051 196 F HA -0.099 4.429 4.527 0.002 0.000 0.296 196 F C 1.946 177.637 175.800 -0.181 0.000 1.122 196 F CA 1.797 59.728 58.000 -0.115 0.000 1.201 196 F CB -0.422 38.478 39.000 -0.166 0.000 0.978 196 F HN -0.018 nan 8.300 nan 0.000 0.472 197 L N -0.153 120.953 121.223 -0.194 0.000 2.093 197 L HA -0.057 4.283 4.340 0.001 0.000 0.208 197 L C 0.323 177.050 176.870 -0.239 0.000 1.085 197 L CA 1.345 56.011 54.840 -0.289 0.000 0.755 197 L CB -1.897 40.111 42.059 -0.083 0.000 0.904 197 L HN 0.456 nan 8.230 nan 0.000 0.435 198 Q N -2.840 116.886 119.800 -0.125 0.000 2.377 198 Q HA 0.487 4.828 4.340 0.001 0.000 0.279 198 Q C -0.554 175.420 176.000 -0.043 0.000 1.049 198 Q CA -0.406 55.348 55.803 -0.081 0.000 0.825 198 Q CB 1.137 29.853 28.738 -0.036 0.000 1.401 198 Q HN -0.082 nan 8.270 nan 0.000 0.404 199 Q N 0.369 120.146 119.800 -0.038 0.000 2.149 199 Q HA 0.210 4.551 4.340 0.001 0.000 0.221 199 Q C 0.086 176.064 176.000 -0.036 0.000 0.807 199 Q CA 0.082 55.860 55.803 -0.041 0.000 1.000 199 Q CB 0.927 29.650 28.738 -0.025 0.000 1.157 199 Q HN 0.765 nan 8.270 nan 0.000 0.487 200 E N 1.137 121.327 120.200 -0.017 0.000 2.077 200 E HA -0.189 4.161 4.350 0.001 0.000 0.193 200 E C 1.272 177.886 176.600 0.024 0.000 0.989 200 E CA 1.150 57.551 56.400 0.001 0.000 0.800 200 E CB 0.100 29.802 29.700 0.003 0.000 0.746 200 E HN 0.380 nan 8.360 nan 0.000 0.452 201 E N 0.245 120.460 120.200 0.024 0.000 2.070 201 E HA -0.251 4.100 4.350 0.001 0.000 0.197 201 E C 2.054 178.705 176.600 0.085 0.000 1.004 201 E CA 1.116 57.549 56.400 0.055 0.000 0.805 201 E CB -0.179 29.547 29.700 0.043 0.000 0.744 201 E HN 0.305 nan 8.360 nan 0.000 0.451 202 A N 0.882 123.699 122.820 -0.006 0.000 1.902 202 A HA -0.192 4.129 4.320 0.001 0.000 0.217 202 A C 2.151 179.831 177.584 0.161 0.000 1.181 202 A CA 1.243 53.242 52.037 -0.063 0.000 0.623 202 A CB -0.607 18.095 19.000 -0.497 0.000 0.818 202 A HN 0.170 nan 8.150 nan 0.000 0.443 203 I N -0.334 120.285 120.570 0.082 0.000 2.179 203 I HA -0.257 3.914 4.170 0.001 0.000 0.242 203 I C 2.308 178.530 176.117 0.176 0.000 1.088 203 I CA 1.903 63.272 61.300 0.114 0.000 1.357 203 I CB -0.404 37.618 38.000 0.037 0.000 1.051 203 I HN 0.387 nan 8.210 nan 0.000 0.409 204 D N 0.384 120.869 120.400 0.142 0.000 2.084 204 D HA -0.167 4.473 4.640 0.001 0.000 0.194 204 D C 2.277 178.717 176.300 0.234 0.000 0.990 204 D CA 1.574 55.656 54.000 0.137 0.000 0.826 204 D CB 0.064 40.925 40.800 0.102 0.000 0.971 204 D HN 0.083 nan 8.370 nan 0.000 0.453 205 S N -0.915 114.968 115.700 0.305 0.000 2.368 205 S HA -0.266 4.204 4.470 0.001 0.000 0.226 205 S C 1.850 176.650 174.600 0.333 0.000 1.044 205 S CA 1.382 59.807 58.200 0.375 0.000 1.062 205 S CB -0.646 62.822 63.200 0.447 0.000 0.931 205 S HN 0.448 nan 8.310 nan 0.000 0.440 206 H N 1.446 120.704 119.070 0.313 0.000 2.319 206 H HA -0.041 4.517 4.556 0.002 0.000 0.299 206 H C 2.479 177.917 175.328 0.184 0.000 1.092 206 H CA 2.066 58.252 56.048 0.230 0.000 1.302 206 H CB -0.280 29.675 29.762 0.321 0.000 1.373 206 H HN 0.296 nan 8.280 nan 0.000 0.497 207 R N 0.688 121.410 120.500 0.370 0.000 2.080 207 R HA -0.144 4.197 4.340 0.001 0.000 0.236 207 R C 2.511 178.952 176.300 0.235 0.000 1.137 207 R CA 2.017 58.266 56.100 0.249 0.000 0.943 207 R CB 0.033 30.361 30.300 0.047 0.000 0.846 207 R HN 0.255 nan 8.270 nan 0.000 0.431 208 K N 0.208 120.764 120.400 0.260 0.000 2.002 208 K HA -0.106 4.214 4.320 0.001 0.000 0.209 208 K C 2.146 179.033 176.600 0.478 0.000 1.048 208 K CA 1.579 58.109 56.287 0.405 0.000 0.930 208 K CB -0.222 32.574 32.500 0.493 0.000 0.714 208 K HN 0.146 nan 8.250 nan 0.000 0.438 209 L N 0.788 122.192 121.223 0.303 0.000 2.081 209 L HA -0.241 4.099 4.340 0.001 0.000 0.212 209 L C 2.256 179.284 176.870 0.263 0.000 1.080 209 L CA 1.084 56.020 54.840 0.160 0.000 0.754 209 L CB -0.331 41.621 42.059 -0.179 0.000 0.893 209 L HN 0.135 nan 8.230 nan 0.000 0.433 210 S N -2.071 113.724 115.700 0.157 0.000 2.474 210 S HA -0.206 4.265 4.470 0.001 0.000 0.235 210 S C 1.817 176.514 174.600 0.162 0.000 0.997 210 S CA 0.668 58.948 58.200 0.134 0.000 0.949 210 S CB -0.450 62.827 63.200 0.129 0.000 0.766 210 S HN 0.536 nan 8.310 nan 0.000 0.517 211 H N -1.155 117.912 119.070 -0.005 0.000 2.462 211 H HA -0.042 4.515 4.556 0.002 0.000 0.292 211 H C 0.966 175.987 175.328 -0.512 0.000 1.049 211 H CA 1.166 57.042 56.048 -0.286 0.000 1.334 211 H CB 0.150 29.627 29.762 -0.475 0.000 1.404 211 H HN 0.482 nan 8.280 nan 0.000 0.544 212 Y N -1.517 118.752 120.300 -0.052 0.000 2.442 212 Y HA 0.206 4.757 4.550 0.002 0.000 0.250 212 Y C -0.461 175.033 175.900 -0.676 0.000 1.113 212 Y CA -0.322 57.530 58.100 -0.413 0.000 1.273 212 Y CB 0.632 38.788 38.460 -0.508 0.000 1.138 212 Y HN -0.025 nan 8.280 nan 0.000 0.522 213 F N -0.906 119.067 119.950 0.039 0.000 2.563 213 F HA 0.319 4.847 4.527 0.001 0.000 0.316 213 F C 1.085 176.885 175.800 0.001 0.000 1.076 213 F CA -1.031 56.965 58.000 -0.006 0.000 0.921 213 F CB 1.757 40.721 39.000 -0.059 0.000 1.209 213 F HN -0.249 nan 8.300 nan 0.000 0.462 214 S N -1.225 114.594 115.700 0.198 0.000 2.524 214 S HA 0.103 4.574 4.470 0.001 0.000 0.216 214 S C -0.164 174.519 174.600 0.139 0.000 0.987 214 S CA 0.247 58.526 58.200 0.131 0.000 0.909 214 S CB -0.196 63.063 63.200 0.099 0.000 0.781 214 S HN 0.653 nan 8.310 nan 0.000 0.521 215 D N 0.336 120.832 120.400 0.160 0.000 2.686 215 D HA 0.547 5.188 4.640 0.001 0.000 0.249 215 D C -1.576 174.792 176.300 0.113 0.000 1.260 215 D CA -0.413 53.679 54.000 0.152 0.000 0.910 215 D CB 2.062 42.978 40.800 0.192 0.000 1.323 215 D HN 0.025 nan 8.370 nan 0.000 0.561 216 V N 3.060 123.001 119.914 0.045 0.000 2.577 216 V HA 0.984 5.105 4.120 0.001 0.000 0.303 216 V C 0.653 176.704 176.094 -0.071 0.000 1.042 216 V CA -0.303 61.925 62.300 -0.120 0.000 0.872 216 V CB 1.389 32.971 31.823 -0.402 0.000 0.998 216 V HN 0.696 nan 8.190 nan 0.000 0.423 217 G N 2.857 111.623 108.800 -0.057 0.000 2.731 217 G HA2 0.802 4.763 3.960 0.001 0.000 0.309 217 G HA3 0.802 4.763 3.960 0.001 0.000 0.309 217 G C -2.012 172.666 174.900 -0.371 0.000 1.273 217 G CA -0.484 44.594 45.100 -0.036 0.000 0.798 217 G HN 0.363 nan 8.290 nan 0.000 0.509 218 F N -0.346 119.746 119.950 0.238 0.000 2.599 218 F HA 0.674 5.202 4.527 0.001 0.000 0.311 218 F C -0.375 175.495 175.800 0.116 0.000 1.076 218 F CA -0.789 57.319 58.000 0.179 0.000 0.937 218 F CB 2.316 41.365 39.000 0.082 0.000 1.282 218 F HN 0.706 nan 8.300 nan 0.000 0.460 219 Y N -0.110 120.227 120.300 0.062 0.000 2.659 219 Y HA 0.901 5.452 4.550 0.001 0.000 0.333 219 Y C -1.308 174.629 175.900 0.062 0.000 1.064 219 Y CA -1.405 56.533 58.100 -0.269 0.000 1.141 219 Y CB 1.185 39.044 38.460 -1.002 0.000 1.316 219 Y HN 0.600 nan 8.280 nan 0.000 0.509 220 Q N 1.056 120.937 119.800 0.136 0.000 2.462 220 Q HA 0.916 5.257 4.340 0.001 0.000 0.285 220 Q C -1.936 174.205 176.000 0.235 0.000 1.035 220 Q CA -0.851 55.047 55.803 0.158 0.000 0.799 220 Q CB 2.179 30.939 28.738 0.037 0.000 1.452 220 Q HN 1.251 nan 8.270 nan 0.000 0.404 221 A N 0.373 123.354 122.820 0.267 0.000 2.606 221 A HA 0.925 5.246 4.320 0.001 0.000 0.293 221 A C -1.579 176.079 177.584 0.124 0.000 1.082 221 A CA -0.486 51.681 52.037 0.217 0.000 0.685 221 A CB 1.651 20.784 19.000 0.221 0.000 1.284 221 A HN 1.319 nan 8.150 nan 0.000 0.408 222 A N 1.222 124.085 122.820 0.071 0.000 2.267 222 A HA 0.664 4.985 4.320 0.001 0.000 0.315 222 A C -0.883 176.687 177.584 -0.024 0.000 1.297 222 A CA -0.238 51.822 52.037 0.039 0.000 0.865 222 A CB -0.317 18.714 19.000 0.051 0.000 1.165 222 A HN 0.669 nan 8.150 nan 0.000 0.513 223 I N 4.907 125.474 120.570 -0.004 0.000 2.304 223 I HA 0.321 4.492 4.170 0.001 0.000 0.291 223 I C -1.554 174.517 176.117 -0.077 0.000 1.018 223 I CA -1.739 59.507 61.300 -0.090 0.000 1.260 223 I CB 1.599 39.548 38.000 -0.084 0.000 1.390 223 I HN 0.423 nan 8.210 nan 0.000 0.475 224 P HA -0.170 nan 4.420 nan 0.000 0.217 224 P C 1.104 178.381 177.300 -0.038 0.000 1.151 224 P CA 1.534 64.645 63.100 0.019 0.000 0.849 224 P CB 0.125 31.914 31.700 0.148 0.000 0.787 225 T N -3.102 111.328 114.554 -0.206 0.000 3.081 225 T HA 0.049 4.399 4.350 0.001 0.000 0.250 225 T C -0.089 174.533 174.700 -0.130 0.000 1.100 225 T CA 0.309 62.247 62.100 -0.269 0.000 1.038 225 T CB -0.340 68.238 68.868 -0.483 0.000 0.962 225 T HN -0.044 nan 8.240 nan 0.000 0.516 226 Y N 1.616 121.924 120.300 0.014 0.000 2.454 226 Y HA 0.420 4.971 4.550 0.001 0.000 0.345 226 Y C -0.023 175.950 175.900 0.123 0.000 0.970 226 Y CA -2.882 55.252 58.100 0.058 0.000 1.204 226 Y CB -0.507 37.950 38.460 -0.005 0.000 1.122 226 Y HN 0.144 nan 8.280 nan 0.000 0.514 227 Y N 1.913 122.351 120.300 0.230 0.000 2.497 227 Y HA 0.433 4.984 4.550 0.001 0.000 0.334 227 Y C 1.034 177.051 175.900 0.195 0.000 1.199 227 Y CA 0.814 59.026 58.100 0.187 0.000 1.425 227 Y CB 0.808 39.411 38.460 0.239 0.000 1.291 227 Y HN 0.805 nan 8.280 nan 0.000 0.562 228 G N 2.729 111.201 108.800 -0.547 0.000 2.245 228 G HA2 0.321 4.282 3.960 0.001 0.000 0.130 228 G HA3 0.321 4.282 3.960 0.001 0.000 0.130 228 G C 0.421 175.178 174.900 -0.239 0.000 1.040 228 G CA 0.126 44.962 45.100 -0.439 0.000 0.713 228 G HN 1.915 nan 8.290 nan 0.000 0.488 229 G N -0.246 108.406 108.800 -0.246 0.000 2.498 229 G HA2 0.026 3.987 3.960 0.001 0.000 0.245 229 G HA3 0.026 3.987 3.960 0.001 0.000 0.245 229 G C 0.616 175.502 174.900 -0.023 0.000 1.204 229 G CA 0.319 45.343 45.100 -0.127 0.000 0.933 229 G HN 2.029 nan 8.290 nan 0.000 0.574 230 I N -0.675 119.906 120.570 0.019 0.000 2.720 230 I HA 0.713 4.884 4.170 0.001 0.000 0.287 230 I C 0.499 176.609 176.117 -0.012 0.000 1.090 230 I CA -0.499 60.814 61.300 0.022 0.000 1.384 230 I CB 1.227 39.245 38.000 0.029 0.000 1.420 230 I HN 0.959 nan 8.210 nan 0.000 0.575 231 M N 4.751 124.306 119.600 -0.074 0.000 2.578 231 M HA 0.532 5.013 4.480 0.001 0.000 0.321 231 M C -1.154 174.887 176.300 -0.432 0.000 1.182 231 M CA -0.111 55.044 55.300 -0.240 0.000 0.965 231 M CB 2.120 34.565 32.600 -0.259 0.000 1.694 231 M HN 0.747 nan 8.290 nan 0.000 0.461 232 T N 3.254 117.479 114.554 -0.549 0.000 2.807 232 T HA 0.618 4.969 4.350 0.001 0.000 0.279 232 T C -1.324 173.020 174.700 -0.593 0.000 0.993 232 T CA -0.248 61.580 62.100 -0.453 0.000 0.970 232 T CB 0.629 69.310 68.868 -0.312 0.000 0.950 232 T HN 0.443 nan 8.240 nan 0.000 0.441 233 F N 1.806 121.639 119.950 -0.195 0.000 2.426 233 F HA 0.633 5.161 4.527 0.002 0.000 0.348 233 F C 0.741 176.535 175.800 -0.010 0.000 1.124 233 F CA -1.131 56.682 58.000 -0.311 0.000 1.008 233 F CB 1.046 39.413 39.000 -1.055 0.000 1.139 233 F HN 0.677 nan 8.300 nan 0.000 0.452 234 A N 4.230 127.186 122.820 0.227 0.000 2.445 234 A HA 0.265 4.586 4.320 0.001 0.000 0.242 234 A C -1.047 176.602 177.584 0.107 0.000 1.075 234 A CA -0.263 51.784 52.037 0.017 0.000 0.777 234 A CB 0.360 19.391 19.000 0.052 0.000 1.013 234 A HN 0.881 nan 8.150 nan 0.000 0.493 235 W N 1.664 122.832 121.300 -0.220 0.000 2.715 235 W HA 0.584 5.245 4.660 0.001 0.000 0.331 235 W C -1.180 175.208 176.519 -0.219 0.000 1.031 235 W CA -0.445 56.851 57.345 -0.082 0.000 1.237 235 W CB 1.665 31.192 29.460 0.112 0.000 1.378 235 W HN 0.991 nan 8.180 nan 0.000 0.454 236 A N 4.039 126.553 122.820 -0.510 0.000 2.398 236 A HA 0.743 5.064 4.320 0.001 0.000 0.301 236 A C -1.126 175.943 177.584 -0.858 0.000 1.041 236 A CA -0.419 51.186 52.037 -0.720 0.000 0.711 236 A CB 2.137 20.427 19.000 -1.185 0.000 1.240 236 A HN 0.490 nan 8.150 nan 0.000 0.420 237 T N 0.125 114.429 114.554 -0.416 0.000 2.893 237 T HA 0.392 4.742 4.350 0.001 0.000 0.337 237 T C -0.978 173.831 174.700 0.182 0.000 1.587 237 T CA -0.293 61.758 62.100 -0.082 0.000 1.066 237 T CB 1.399 70.162 68.868 -0.176 0.000 1.414 237 T HN 0.399 nan 8.240 nan 0.000 0.488 238 D N 1.559 122.093 120.400 0.223 0.000 2.349 238 D HA 0.139 4.780 4.640 0.001 0.000 0.215 238 D C 0.426 176.794 176.300 0.115 0.000 1.016 238 D CA 0.322 54.420 54.000 0.163 0.000 0.870 238 D CB 0.188 41.062 40.800 0.124 0.000 0.917 238 D HN 0.391 nan 8.370 nan 0.000 0.524 239 N N 1.567 120.329 118.700 0.103 0.000 2.521 239 N HA -0.031 4.710 4.740 0.001 0.000 0.236 239 N C 0.224 175.811 175.510 0.130 0.000 1.067 239 N CA -0.150 52.955 53.050 0.092 0.000 0.939 239 N CB 0.619 39.144 38.487 0.063 0.000 1.201 239 N HN -0.064 nan 8.380 nan 0.000 0.511 240 D N 1.990 122.468 120.400 0.131 0.000 2.363 240 D HA -0.026 4.615 4.640 0.001 0.000 0.226 240 D C 1.035 177.462 176.300 0.210 0.000 1.020 240 D CA 0.130 54.234 54.000 0.173 0.000 0.892 240 D CB 0.059 40.946 40.800 0.144 0.000 0.900 240 D HN 0.370 nan 8.370 nan 0.000 0.531 241 A N 0.478 123.393 122.820 0.158 0.000 2.021 241 A HA 0.138 4.459 4.320 0.001 0.000 0.216 241 A C 2.325 179.985 177.584 0.126 0.000 1.163 241 A CA 0.079 52.206 52.037 0.150 0.000 0.676 241 A CB -0.557 18.494 19.000 0.084 0.000 0.818 241 A HN 0.259 nan 8.150 nan 0.000 0.453 242 L N -0.085 121.223 121.223 0.142 0.000 2.187 242 L HA -0.175 4.166 4.340 0.001 0.000 0.213 242 L C 2.506 179.405 176.870 0.048 0.000 1.100 242 L CA 1.715 56.657 54.840 0.170 0.000 0.765 242 L CB -0.353 41.890 42.059 0.306 0.000 0.904 242 L HN 0.615 nan 8.230 nan 0.000 0.437 243 R N -1.692 118.670 120.500 -0.229 0.000 2.393 243 R HA 0.042 4.383 4.340 0.001 0.000 0.244 243 R C 0.506 176.191 176.300 -1.025 0.000 0.920 243 R CA 0.052 55.558 56.100 -0.990 0.000 1.076 243 R CB -0.025 29.286 30.300 -1.647 0.000 1.119 243 R HN 0.389 nan 8.270 nan 0.000 0.524 244 H N 0.916 119.826 119.070 -0.266 0.000 2.469 244 H HA 0.270 4.827 4.556 0.001 0.000 0.286 244 H C 0.013 175.268 175.328 -0.121 0.000 1.106 244 H CA -0.434 55.500 56.048 -0.189 0.000 1.055 244 H CB 0.430 30.123 29.762 -0.114 0.000 1.618 244 H HN 0.063 nan 8.280 nan 0.000 0.559 245 L N 2.191 123.378 121.223 -0.061 0.000 2.461 245 L HA 0.026 4.366 4.340 0.001 0.000 0.272 245 L C 1.121 177.965 176.870 -0.044 0.000 1.197 245 L CA -0.191 54.629 54.840 -0.033 0.000 0.836 245 L CB 0.587 42.623 42.059 -0.038 0.000 1.105 245 L HN 0.223 nan 8.230 nan 0.000 0.477 246 S N 0.138 115.820 115.700 -0.030 0.000 2.572 246 S HA -0.042 4.429 4.470 0.001 0.000 0.279 246 S C 1.067 175.633 174.600 -0.057 0.000 1.341 246 S CA -0.019 58.162 58.200 -0.033 0.000 1.043 246 S CB 1.370 64.557 63.200 -0.022 0.000 0.887 246 S HN 0.778 nan 8.310 nan 0.000 0.516 247 T N 0.479 115.000 114.554 -0.055 0.000 2.867 247 T HA -0.163 4.188 4.350 0.001 0.000 0.268 247 T C 1.525 176.181 174.700 -0.073 0.000 1.057 247 T CA 1.786 63.837 62.100 -0.082 0.000 1.136 247 T CB -0.747 68.081 68.868 -0.068 0.000 0.874 247 T HN 0.852 nan 8.240 nan 0.000 0.466 248 E N -0.094 120.080 120.200 -0.044 0.000 2.048 248 E HA -0.206 4.145 4.350 0.001 0.000 0.202 248 E C 2.134 178.721 176.600 -0.022 0.000 1.021 248 E CA 1.835 58.219 56.400 -0.026 0.000 0.825 248 E CB -0.427 29.264 29.700 -0.016 0.000 0.756 248 E HN 0.551 nan 8.360 nan 0.000 0.454 249 I N 0.832 121.385 120.570 -0.028 0.000 2.286 249 I HA -0.230 3.941 4.170 0.001 0.000 0.248 249 I C 2.000 178.101 176.117 -0.027 0.000 1.115 249 I CA 0.979 62.268 61.300 -0.019 0.000 1.392 249 I CB -0.210 37.780 38.000 -0.017 0.000 1.065 249 I HN 0.277 nan 8.210 nan 0.000 0.418 250 I N 0.395 120.916 120.570 -0.081 0.000 2.163 250 I HA -0.292 3.879 4.170 0.001 0.000 0.243 250 I C 2.484 178.602 176.117 0.002 0.000 1.085 250 I CA 1.513 62.741 61.300 -0.120 0.000 1.347 250 I CB -1.617 36.163 38.000 -0.367 0.000 1.044 250 I HN 0.390 nan 8.210 nan 0.000 0.408 251 Q N 1.552 121.348 119.800 -0.008 0.000 2.061 251 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 251 Q C 2.223 178.299 176.000 0.127 0.000 0.984 251 Q CA 2.536 58.384 55.803 0.074 0.000 0.846 251 Q CB -0.477 28.274 28.738 0.022 0.000 0.902 251 Q HN 0.441 nan 8.270 nan 0.000 0.421 252 A N 0.655 123.514 122.820 0.065 0.000 1.883 252 A HA -0.231 4.089 4.320 0.001 0.000 0.217 252 A C 2.188 179.812 177.584 0.068 0.000 1.186 252 A CA 1.836 53.906 52.037 0.055 0.000 0.624 252 A CB -0.600 18.419 19.000 0.033 0.000 0.822 252 A HN 0.470 nan 8.150 nan 0.000 0.444 253 R N -2.258 118.290 120.500 0.079 0.000 2.120 253 R HA -0.082 4.259 4.340 0.001 0.000 0.234 253 R C 1.970 178.338 176.300 0.113 0.000 1.123 253 R CA 1.441 57.590 56.100 0.081 0.000 0.975 253 R CB -0.427 29.918 30.300 0.075 0.000 0.866 253 R HN 0.591 nan 8.270 nan 0.000 0.446 254 F N 1.771 121.724 119.950 0.006 0.000 2.234 254 F HA -0.119 4.409 4.527 0.002 0.000 0.299 254 F C 2.438 178.227 175.800 -0.018 0.000 1.087 254 F CA 1.176 59.181 58.000 0.008 0.000 1.340 254 F CB -0.408 38.631 39.000 0.064 0.000 1.031 254 F HN -0.077 nan 8.300 nan 0.000 0.500 255 L N -0.087 121.118 121.223 -0.030 0.000 2.042 255 L HA 0.372 4.713 4.340 0.001 0.000 0.210 255 L C 1.289 178.044 176.870 -0.191 0.000 1.076 255 L CA 1.708 56.477 54.840 -0.118 0.000 0.749 255 L CB -1.847 40.199 42.059 -0.021 0.000 0.893 255 L HN 0.449 nan 8.230 nan 0.000 0.432 256 A N -2.651 120.086 122.820 -0.137 0.000 2.594 256 A HA 0.771 5.092 4.320 0.001 0.000 0.296 256 A C 0.238 177.768 177.584 -0.090 0.000 1.061 256 A CA 0.104 52.052 52.037 -0.149 0.000 0.689 256 A CB -0.252 18.684 19.000 -0.107 0.000 1.280 256 A HN 1.960 nan 8.150 nan 0.000 0.406 257 S N 0.299 115.941 115.700 -0.097 0.000 2.546 257 S HA 0.473 4.944 4.470 0.001 0.000 0.290 257 S C 0.744 175.174 174.600 -0.283 0.000 1.290 257 S CA 0.520 58.624 58.200 -0.160 0.000 1.069 257 S CB 0.042 63.149 63.200 -0.155 0.000 0.846 257 S HN 2.015 nan 8.310 nan 0.000 0.495 258 G N 1.018 109.643 108.800 -0.291 0.000 2.444 258 G HA2 0.568 4.528 3.960 0.001 0.000 0.268 258 G HA3 0.568 4.528 3.960 0.001 0.000 0.268 258 G C -0.761 173.878 174.900 -0.435 0.000 1.203 258 G CA -0.221 44.631 45.100 -0.413 0.000 0.835 258 G HN 0.530 nan 8.290 nan 0.000 0.543 259 L N 0.868 121.738 121.223 -0.587 0.000 2.393 259 L HA 0.565 4.905 4.340 0.001 0.000 0.260 259 L C -0.311 176.411 176.870 -0.247 0.000 1.002 259 L CA -1.183 53.425 54.840 -0.387 0.000 0.818 259 L CB 2.341 44.159 42.059 -0.402 0.000 1.369 259 L HN 0.272 nan 8.230 nan 0.000 0.412 260 K N 0.998 121.343 120.400 -0.092 0.000 2.358 260 K HA 0.634 4.954 4.320 0.001 0.000 0.260 260 K C -1.396 175.252 176.600 0.079 0.000 0.956 260 K CA -0.167 56.127 56.287 0.012 0.000 0.834 260 K CB 1.427 33.917 32.500 -0.016 0.000 1.102 260 K HN 0.650 nan 8.250 nan 0.000 0.431 261 C N 2.257 121.674 119.300 0.195 0.000 2.779 261 C HA 0.527 4.988 4.460 0.001 0.000 0.314 261 C C 1.432 176.563 174.990 0.234 0.000 1.231 261 C CA -0.642 58.530 59.018 0.257 0.000 1.652 261 C CB 1.498 29.479 27.740 0.402 0.000 2.198 261 C HN 0.848 nan 8.230 nan 0.000 0.483 262 R N -0.148 120.523 120.500 0.283 0.000 2.373 262 R HA 0.110 4.451 4.340 0.001 0.000 0.221 262 R C 0.428 177.029 176.300 0.503 0.000 0.893 262 R CA 0.473 56.709 56.100 0.226 0.000 1.049 262 R CB 0.492 30.709 30.300 -0.138 0.000 1.119 262 R HN 0.843 nan 8.270 nan 0.000 0.535 263 Y N -0.675 119.903 120.300 0.464 0.000 2.817 263 Y HA 0.136 4.686 4.550 0.001 0.000 0.257 263 Y C 0.179 176.206 175.900 0.212 0.000 1.055 263 Y CA -0.538 57.760 58.100 0.331 0.000 1.319 263 Y CB 0.188 38.795 38.460 0.245 0.000 1.481 263 Y HN -0.137 nan 8.280 nan 0.000 0.471 264 Y N 3.860 124.357 120.300 0.327 0.000 2.702 264 Y HA 0.210 4.761 4.550 0.001 0.000 0.336 264 Y C -0.447 175.421 175.900 -0.055 0.000 1.235 264 Y CA 0.682 58.879 58.100 0.161 0.000 1.492 264 Y CB 0.126 38.732 38.460 0.242 0.000 1.308 264 Y HN 0.488 nan 8.280 nan 0.000 0.589 265 N N 3.298 121.511 118.700 -0.812 0.000 3.046 265 N HA 0.342 5.083 4.740 0.001 0.000 0.243 265 N C -2.949 171.946 175.510 -1.025 0.000 1.452 265 N CA -1.642 50.876 53.050 -0.887 0.000 0.882 265 N CB 1.514 39.737 38.487 -0.440 0.000 1.425 265 N HN 0.135 nan 8.380 nan 0.000 0.517 266 P HA -0.051 nan 4.420 nan 0.000 0.218 266 P C 1.007 178.128 177.300 -0.298 0.000 1.149 266 P CA 2.119 64.929 63.100 -0.484 0.000 0.817 266 P CB -0.033 31.476 31.700 -0.319 0.000 0.785 267 A N -0.214 122.449 122.820 -0.261 0.000 1.877 267 A HA -0.188 4.133 4.320 0.001 0.000 0.216 267 A C 2.158 179.645 177.584 -0.161 0.000 1.186 267 A CA 1.427 53.364 52.037 -0.167 0.000 0.620 267 A CB -1.544 17.371 19.000 -0.142 0.000 0.822 267 A HN 0.041 nan 8.150 nan 0.000 0.443 268 I N -0.630 119.788 120.570 -0.254 0.000 2.226 268 I HA -0.234 3.936 4.170 0.001 0.000 0.245 268 I C 2.304 178.336 176.117 -0.142 0.000 1.100 268 I CA 2.146 63.320 61.300 -0.209 0.000 1.374 268 I CB -1.477 36.355 38.000 -0.279 0.000 1.057 268 I HN 0.671 nan 8.210 nan 0.000 0.413 269 H N 0.714 119.568 119.070 -0.359 0.000 2.267 269 H HA -0.172 4.385 4.556 0.001 0.000 0.297 269 H C 2.277 177.588 175.328 -0.027 0.000 1.080 269 H CA 2.619 58.541 56.048 -0.210 0.000 1.278 269 H CB 0.124 29.750 29.762 -0.227 0.000 1.365 269 H HN 0.125 nan 8.280 nan 0.000 0.489 270 T N 0.146 114.850 114.554 0.250 0.000 2.720 270 T HA -0.178 4.173 4.350 0.001 0.000 0.268 270 T C 2.101 176.899 174.700 0.163 0.000 1.037 270 T CA 1.338 63.569 62.100 0.217 0.000 1.144 270 T CB -0.600 68.308 68.868 0.067 0.000 0.864 270 T HN 0.580 nan 8.240 nan 0.000 0.444 271 A N 1.036 123.893 122.820 0.062 0.000 2.014 271 A HA 0.364 4.685 4.320 0.001 0.000 0.218 271 A C 2.602 180.207 177.584 0.036 0.000 1.163 271 A CA 1.401 53.462 52.037 0.040 0.000 0.652 271 A CB -0.862 18.138 19.000 0.000 0.000 0.808 271 A HN 0.481 nan 8.150 nan 0.000 0.449 272 A N -0.721 122.090 122.820 -0.016 0.000 1.997 272 A HA -0.135 4.185 4.320 0.001 0.000 0.221 272 A C 1.749 179.230 177.584 -0.171 0.000 1.172 272 A CA 1.632 53.609 52.037 -0.101 0.000 0.645 272 A CB -0.802 18.061 19.000 -0.229 0.000 0.813 272 A HN 0.515 nan 8.150 nan 0.000 0.454 273 F N -0.012 119.915 119.950 -0.038 0.000 2.661 273 F HA 0.292 4.819 4.527 0.001 0.000 0.298 273 F C 1.567 177.356 175.800 -0.018 0.000 1.137 273 F CA 0.183 58.148 58.000 -0.058 0.000 1.454 273 F CB -0.135 38.743 39.000 -0.202 0.000 1.103 273 F HN 0.183 nan 8.300 nan 0.000 0.577 274 A N 1.781 124.670 122.820 0.115 0.000 2.451 274 A HA 0.465 4.785 4.320 0.001 0.000 0.266 274 A C -0.188 177.416 177.584 0.034 0.000 1.119 274 A CA -0.157 51.921 52.037 0.069 0.000 0.786 274 A CB -0.242 18.786 19.000 0.048 0.000 1.061 274 A HN 0.250 nan 8.150 nan 0.000 0.503 275 L N 4.465 125.698 121.223 0.016 0.000 2.331 275 L HA 0.461 4.801 4.340 0.001 0.000 0.275 275 L C -1.939 174.875 176.870 -0.094 0.000 1.022 275 L CA -2.171 52.641 54.840 -0.046 0.000 0.812 275 L CB 1.822 43.854 42.059 -0.044 0.000 1.257 275 L HN 0.505 nan 8.230 nan 0.000 0.435 276 P HA 0.042 nan 4.420 nan 0.000 0.272 276 P C -0.118 177.034 177.300 -0.247 0.000 1.230 276 P CA -0.361 62.630 63.100 -0.182 0.000 0.788 276 P CB 0.966 32.534 31.700 -0.220 0.000 0.949 277 Q N 1.827 121.571 119.800 -0.093 0.000 2.096 277 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 277 Q C 2.101 178.070 176.000 -0.051 0.000 0.982 277 Q CA 2.083 57.861 55.803 -0.043 0.000 0.850 277 Q CB -1.356 27.400 28.738 0.031 0.000 0.901 277 Q HN 0.650 nan 8.270 nan 0.000 0.422 278 Y N -1.169 119.126 120.300 -0.009 0.000 2.207 278 Y HA -0.161 4.389 4.550 0.000 0.000 0.287 278 Y C 1.812 177.683 175.900 -0.048 0.000 1.156 278 Y CA 1.070 59.151 58.100 -0.032 0.000 1.182 278 Y CB -0.805 37.630 38.460 -0.042 0.000 0.979 278 Y HN 0.175 nan 8.280 nan 0.000 0.521 279 L N 1.080 121.875 121.223 -0.714 0.000 2.083 279 L HA -0.173 4.168 4.340 0.001 0.000 0.209 279 L C 2.240 178.986 176.870 -0.207 0.000 1.083 279 L CA 1.743 56.306 54.840 -0.462 0.000 0.752 279 L CB -0.792 40.918 42.059 -0.582 0.000 0.899 279 L HN 0.384 nan 8.230 nan 0.000 0.433 280 Q N -1.013 118.695 119.800 -0.154 0.000 2.172 280 Q HA -0.159 4.181 4.340 0.001 0.000 0.200 280 Q C 1.711 177.689 176.000 -0.036 0.000 0.964 280 Q CA 1.329 57.095 55.803 -0.062 0.000 0.855 280 Q CB -0.069 28.647 28.738 -0.036 0.000 0.918 280 Q HN 0.520 nan 8.270 nan 0.000 0.444 281 D N 0.681 121.064 120.400 -0.029 0.000 2.117 281 D HA -0.102 4.539 4.640 0.001 0.000 0.198 281 D C 1.769 178.063 176.300 -0.010 0.000 0.982 281 D CA 1.261 55.258 54.000 -0.005 0.000 0.828 281 D CB -0.083 40.729 40.800 0.019 0.000 0.967 281 D HN 0.222 nan 8.370 nan 0.000 0.464 282 A N 0.424 123.235 122.820 -0.014 0.000 1.902 282 A HA -0.097 4.224 4.320 0.001 0.000 0.217 282 A C 2.300 179.861 177.584 -0.037 0.000 1.181 282 A CA 0.889 52.914 52.037 -0.020 0.000 0.623 282 A CB -0.700 18.287 19.000 -0.021 0.000 0.818 282 A HN 0.237 nan 8.150 nan 0.000 0.443 283 L N -0.813 120.379 121.223 -0.053 0.000 2.478 283 L HA -0.034 4.306 4.340 0.001 0.000 0.223 283 L C 2.858 179.679 176.870 -0.082 0.000 1.140 283 L CA 0.472 55.267 54.840 -0.076 0.000 0.842 283 L CB -0.355 41.676 42.059 -0.045 0.000 0.953 283 L HN 0.436 nan 8.230 nan 0.000 0.452 284 A N 0.454 123.249 122.820 -0.041 0.000 1.978 284 A HA -0.237 4.084 4.320 0.001 0.000 0.220 284 A C 2.535 180.106 177.584 -0.022 0.000 1.170 284 A CA 1.955 53.978 52.037 -0.023 0.000 0.636 284 A CB -0.573 18.422 19.000 -0.009 0.000 0.810 284 A HN 0.531 nan 8.150 nan 0.000 0.448 285 S N -0.773 114.912 115.700 -0.025 0.000 2.383 285 S HA -0.138 4.332 4.470 0.001 0.000 0.229 285 S C 1.116 175.711 174.600 -0.008 0.000 1.030 285 S CA 1.007 59.200 58.200 -0.011 0.000 1.002 285 S CB -0.398 62.797 63.200 -0.009 0.000 0.829 285 S HN 0.572 nan 8.310 nan 0.000 0.467 286 Q N 3.269 123.046 119.800 -0.040 0.000 2.432 286 Q HA 0.356 4.697 4.340 0.001 0.000 0.264 286 Q C -1.776 174.239 176.000 0.024 0.000 1.035 286 Q CA -1.396 54.396 55.803 -0.019 0.000 0.908 286 Q CB 0.026 28.679 28.738 -0.142 0.000 1.280 286 Q HN 0.353 nan 8.270 nan 0.000 0.455 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.149 63.100 0.082 0.000 0.800 287 P CB 0.000 31.765 31.700 0.108 0.000 0.726