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 3bg1_1_D DATA FIRST_RESID 14 DATA SEQUENCE DMIHDAQMDY YGTRLATCSS DRSVKIFDVR NGGQILIADL RGHEGPVWQV DATA SEQUENCE AWAHPMYGNI LASCSYDRKV IIWREENGTW EKSHEHAGHD SSVNSVCWAP DATA SEQUENCE HDYGLILACG SSDGAISLLT YTGEGQWEVK KINNAHTIGC NAVSWAPAVV DATA SEQUENCE PXXXXXXPSG QKPNYIKRFA SGGCDNLIKL WKEEEDGQWK EEQKLEAHSD DATA SEQUENCE WVRDVAWAPS IGLPTSTIAS CSQDGRVFIW TCDDASSNTW SPKLLHKFND DATA SEQUENCE VVWHVSWSIT ANILAVSGGD NKVTLWKESV DGQWVCISD 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.289 176.300 -0.018 0.000 2.045 14 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 14 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 15 M N 1.741 121.332 119.600 -0.014 0.000 2.243 15 M HA 0.446 4.926 4.480 -0.000 0.000 0.324 15 M C -0.849 175.457 176.300 0.010 0.000 1.031 15 M CA -0.778 54.513 55.300 -0.014 0.000 0.949 15 M CB 1.877 34.465 32.600 -0.021 0.000 1.615 15 M HN 0.107 nan 8.290 nan 0.000 0.430 16 I N 2.768 123.339 120.570 0.000 0.000 3.021 16 I HA 0.102 4.272 4.170 -0.000 0.000 0.303 16 I C 0.381 176.542 176.117 0.073 0.000 1.044 16 I CA 0.118 61.434 61.300 0.026 0.000 1.266 16 I CB 0.844 38.835 38.000 -0.015 0.000 1.447 16 I HN 0.876 nan 8.210 nan 0.000 0.593 17 H N 0.541 119.621 119.070 0.017 0.000 2.451 17 H HA 0.225 4.781 4.556 -0.000 0.000 0.240 17 H C -0.236 175.102 175.328 0.017 0.000 1.071 17 H CA 0.313 56.402 56.048 0.068 0.000 1.477 17 H CB 0.728 30.605 29.762 0.192 0.000 1.376 17 H HN 0.588 nan 8.280 nan 0.000 0.549 18 D N 0.069 120.567 120.400 0.163 0.000 2.433 18 D HA 0.573 5.213 4.640 -0.000 0.000 0.236 18 D C -1.464 174.863 176.300 0.045 0.000 1.026 18 D CA -0.477 53.545 54.000 0.037 0.000 0.884 18 D CB 2.108 42.963 40.800 0.093 0.000 1.384 18 D HN 0.456 nan 8.370 nan 0.000 0.477 19 A N 2.822 125.654 122.820 0.020 0.000 2.456 19 A HA 0.438 4.758 4.320 -0.000 0.000 0.288 19 A C -1.203 176.430 177.584 0.081 0.000 1.042 19 A CA -0.682 51.384 52.037 0.049 0.000 0.738 19 A CB 1.547 20.544 19.000 -0.006 0.000 1.266 19 A HN 0.459 nan 8.150 nan 0.000 0.407 20 Q N 2.558 122.463 119.800 0.176 0.000 2.340 20 Q HA 0.642 4.982 4.340 -0.000 0.000 0.268 20 Q C -0.663 175.492 176.000 0.258 0.000 1.031 20 Q CA -0.836 55.097 55.803 0.217 0.000 0.804 20 Q CB 1.699 30.609 28.738 0.285 0.000 1.286 20 Q HN 0.861 nan 8.270 nan 0.000 0.448 21 M N 2.872 122.528 119.600 0.092 0.000 2.245 21 M HA 0.070 4.550 4.480 -0.000 0.000 0.330 21 M C -0.187 175.939 176.300 -0.291 0.000 1.098 21 M CA 0.323 55.592 55.300 -0.052 0.000 1.172 21 M CB 0.547 33.108 32.600 -0.065 0.000 1.467 21 M HN 0.633 nan 8.290 nan 0.000 0.454 22 D N 1.705 121.708 120.400 -0.662 0.000 2.358 22 D HA 0.047 4.687 4.640 -0.000 0.000 0.244 22 D C -1.102 174.943 176.300 -0.426 0.000 1.163 22 D CA -0.024 53.292 54.000 -1.140 0.000 0.945 22 D CB 0.379 40.378 40.800 -1.335 0.000 1.152 22 D HN 0.540 nan 8.370 nan 0.000 0.451 23 Y N 1.437 121.501 120.300 -0.394 0.000 2.335 23 Y HA 0.031 4.581 4.550 -0.000 0.000 0.348 23 Y C 0.435 176.251 175.900 -0.139 0.000 1.280 23 Y CA 0.459 58.403 58.100 -0.261 0.000 1.504 23 Y CB 0.122 38.403 38.460 -0.299 0.000 1.366 23 Y HN 0.578 nan 8.280 nan 0.000 0.621 24 Y N 0.592 120.538 120.300 -0.590 0.000 4.469 24 Y HA -0.295 4.255 4.550 -0.000 0.000 0.220 24 Y C 1.418 177.175 175.900 -0.239 0.000 1.078 24 Y CA 0.867 58.767 58.100 -0.334 0.000 1.881 24 Y CB -1.649 36.753 38.460 -0.098 0.000 1.608 24 Y HN 1.011 nan 8.280 nan 0.000 0.634 25 G N 0.227 108.939 108.800 -0.146 0.000 2.385 25 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.284 25 G C 0.688 175.536 174.900 -0.086 0.000 0.899 25 G CA 1.058 46.084 45.100 -0.123 0.000 1.204 25 G HN 0.528 nan 8.290 nan 0.000 0.486 26 T N -0.871 113.617 114.554 -0.109 0.000 3.085 26 T HA 0.202 4.552 4.350 -0.000 0.000 0.241 26 T C 1.628 176.284 174.700 -0.072 0.000 0.988 26 T CA 0.710 62.766 62.100 -0.073 0.000 1.117 26 T CB 0.363 69.198 68.868 -0.055 0.000 0.978 26 T HN 0.443 nan 8.240 nan 0.000 0.454 27 R N 0.134 120.536 120.500 -0.164 0.000 2.730 27 R HA 0.793 5.133 4.340 -0.000 0.000 0.228 27 R C -1.290 174.994 176.300 -0.026 0.000 1.312 27 R CA -0.686 55.382 56.100 -0.053 0.000 1.093 27 R CB 0.484 30.802 30.300 0.030 0.000 1.583 27 R HN 0.080 nan 8.270 nan 0.000 0.535 28 L N 0.345 121.682 121.223 0.191 0.000 2.564 28 L HA 0.508 4.848 4.340 -0.000 0.000 0.259 28 L C -1.269 175.817 176.870 0.361 0.000 1.101 28 L CA -0.086 54.885 54.840 0.219 0.000 0.900 28 L CB 1.191 43.308 42.059 0.097 0.000 1.110 28 L HN 0.761 nan 8.230 nan 0.000 0.468 29 A N 2.133 125.277 122.820 0.540 0.000 2.386 29 A HA 0.798 5.118 4.320 -0.000 0.000 0.248 29 A C 0.055 177.750 177.584 0.184 0.000 1.082 29 A CA 0.312 52.519 52.037 0.284 0.000 0.789 29 A CB 0.378 19.410 19.000 0.052 0.000 1.025 29 A HN 0.603 nan 8.150 nan 0.000 0.490 30 T N -0.284 114.345 114.554 0.124 0.000 2.843 30 T HA 0.615 4.965 4.350 -0.000 0.000 0.302 30 T C -0.848 173.881 174.700 0.047 0.000 1.232 30 T CA 0.176 62.328 62.100 0.087 0.000 1.009 30 T CB 1.246 70.167 68.868 0.088 0.000 1.254 30 T HN 1.683 nan 8.240 nan 0.000 0.504 31 C N 0.623 119.947 119.300 0.041 0.000 3.090 31 C HA 0.949 5.409 4.460 -0.000 0.000 0.347 31 C C -0.342 174.666 174.990 0.030 0.000 1.147 31 C CA -0.894 58.133 59.018 0.016 0.000 1.305 31 C CB 0.674 28.412 27.740 -0.004 0.000 1.692 31 C HN 1.093 nan 8.230 nan 0.000 0.506 32 S N 0.972 116.672 115.700 -0.001 0.000 2.704 32 S HA 0.691 5.161 4.470 -0.000 0.000 0.296 32 S C 0.564 175.124 174.600 -0.066 0.000 1.138 32 S CA 0.145 58.346 58.200 0.003 0.000 0.875 32 S CB 1.302 64.506 63.200 0.007 0.000 1.151 32 S HN 1.955 nan 8.310 nan 0.000 0.500 33 S N -0.112 115.549 115.700 -0.065 0.000 2.584 33 S HA -0.093 4.377 4.470 -0.000 0.000 0.240 33 S C 0.789 175.323 174.600 -0.110 0.000 0.975 33 S CA 0.886 59.004 58.200 -0.138 0.000 0.949 33 S CB -0.920 62.230 63.200 -0.084 0.000 0.761 33 S HN 0.845 nan 8.310 nan 0.000 0.536 34 D N 1.212 121.569 120.400 -0.071 0.000 2.325 34 D HA 0.004 4.644 4.640 -0.000 0.000 0.225 34 D C 0.517 176.788 176.300 -0.048 0.000 1.096 34 D CA -0.337 53.633 54.000 -0.051 0.000 0.844 34 D CB -0.670 40.111 40.800 -0.032 0.000 0.925 34 D HN 0.477 nan 8.370 nan 0.000 0.513 35 R N -1.108 119.350 120.500 -0.069 0.000 3.770 35 R HA -0.119 4.221 4.340 -0.000 0.000 0.305 35 R C -0.619 175.686 176.300 0.009 0.000 1.184 35 R CA 0.710 56.792 56.100 -0.029 0.000 0.823 35 R CB -2.990 27.311 30.300 0.002 0.000 1.285 35 R HN 0.080 nan 8.270 nan 0.000 0.499 36 S N 0.488 116.175 115.700 -0.023 0.000 2.498 36 S HA 0.421 4.891 4.470 -0.000 0.000 0.317 36 S C 0.140 174.706 174.600 -0.058 0.000 1.090 36 S CA -0.745 57.431 58.200 -0.040 0.000 1.089 36 S CB 2.306 65.477 63.200 -0.048 0.000 0.997 36 S HN 0.132 nan 8.310 nan 0.000 0.470 37 V N 5.349 125.192 119.914 -0.118 0.000 2.284 37 V HA 0.199 4.319 4.120 -0.000 0.000 0.260 37 V C 0.031 175.956 176.094 -0.282 0.000 1.084 37 V CA -0.473 61.713 62.300 -0.190 0.000 0.894 37 V CB -0.274 31.380 31.823 -0.282 0.000 1.119 37 V HN 0.684 nan 8.190 nan 0.000 0.484 38 K N 5.058 125.375 120.400 -0.138 0.000 2.258 38 K HA 0.534 4.853 4.320 -0.000 0.000 0.284 38 K C -0.699 175.837 176.600 -0.106 0.000 1.051 38 K CA -0.539 55.648 56.287 -0.167 0.000 0.923 38 K CB 1.498 33.995 32.500 -0.005 0.000 1.046 38 K HN 0.327 nan 8.250 nan 0.000 0.474 39 I N 4.830 125.209 120.570 -0.318 0.000 2.337 39 I HA 0.238 4.408 4.170 -0.000 0.000 0.285 39 I C -0.701 175.325 176.117 -0.150 0.000 1.041 39 I CA -0.597 60.600 61.300 -0.171 0.000 1.199 39 I CB -0.215 37.532 38.000 -0.422 0.000 1.370 39 I HN 0.437 nan 8.210 nan 0.000 0.470 40 F N 4.017 123.951 119.950 -0.027 0.000 2.421 40 F HA 0.333 4.860 4.527 -0.000 0.000 0.337 40 F C 0.810 176.619 175.800 0.014 0.000 1.105 40 F CA -0.958 57.035 58.000 -0.011 0.000 1.049 40 F CB 0.812 39.805 39.000 -0.011 0.000 1.139 40 F HN 0.375 nan 8.300 nan 0.000 0.479 41 D N 1.723 122.238 120.400 0.192 0.000 2.225 41 D HA 0.361 5.001 4.640 -0.000 0.000 0.249 41 D C -0.966 175.397 176.300 0.105 0.000 1.052 41 D CA -0.288 53.785 54.000 0.122 0.000 0.909 41 D CB 1.755 42.603 40.800 0.080 0.000 1.186 41 D HN 0.263 nan 8.370 nan 0.000 0.431 42 V N 4.921 124.869 119.914 0.057 0.000 2.313 42 V HA 0.304 4.424 4.120 -0.000 0.000 0.262 42 V C 0.184 176.285 176.094 0.012 0.000 1.011 42 V CA -0.619 61.699 62.300 0.030 0.000 0.858 42 V CB 0.108 31.936 31.823 0.008 0.000 1.104 42 V HN 0.432 nan 8.190 nan 0.000 0.456 43 R N 3.726 124.235 120.500 0.016 0.000 2.215 43 R HA 0.460 4.800 4.340 -0.000 0.000 0.336 43 R C 0.199 176.501 176.300 0.004 0.000 0.996 43 R CA -0.270 55.834 56.100 0.006 0.000 0.847 43 R CB 0.566 30.871 30.300 0.008 0.000 1.127 43 R HN 0.665 nan 8.270 nan 0.000 0.465 44 N N 1.671 120.370 118.700 -0.002 0.000 3.002 44 N HA -0.151 4.588 4.740 -0.000 0.000 0.229 44 N C 0.699 176.207 175.510 -0.004 0.000 0.927 44 N CA 1.207 54.256 53.050 -0.003 0.000 0.980 44 N CB -0.985 37.502 38.487 -0.000 0.000 1.077 44 N HN 0.947 nan 8.380 nan 0.000 0.572 45 G N -1.178 107.619 108.800 -0.005 0.000 2.195 45 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.224 45 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.224 45 G C 0.280 175.178 174.900 -0.004 0.000 0.990 45 G CA 0.504 45.599 45.100 -0.008 0.000 0.639 45 G HN 0.925 nan 8.290 nan 0.000 0.514 46 G N 0.367 109.171 108.800 0.006 0.000 2.322 46 G HA2 0.567 4.527 3.960 -0.000 0.000 0.309 46 G HA3 0.567 4.527 3.960 -0.000 0.000 0.309 46 G C 0.046 174.966 174.900 0.035 0.000 1.121 46 G CA -0.279 44.830 45.100 0.015 0.000 0.886 46 G HN 0.444 nan 8.290 nan 0.000 0.447 47 Q N 0.758 120.584 119.800 0.044 0.000 2.314 47 Q HA 0.452 4.792 4.340 -0.000 0.000 0.258 47 Q C -0.466 175.630 176.000 0.161 0.000 0.954 47 Q CA 0.337 56.202 55.803 0.103 0.000 0.890 47 Q CB 1.750 30.519 28.738 0.051 0.000 1.210 47 Q HN 0.475 nan 8.270 nan 0.000 0.410 48 I N 3.374 124.074 120.570 0.217 0.000 2.586 48 I HA 0.072 4.242 4.170 -0.000 0.000 0.281 48 I C -0.775 175.357 176.117 0.024 0.000 1.145 48 I CA -0.783 60.588 61.300 0.118 0.000 1.073 48 I CB 1.338 39.372 38.000 0.056 0.000 1.238 48 I HN 0.474 nan 8.210 nan 0.000 0.461 49 L N 6.850 127.977 121.223 -0.160 0.000 2.517 49 L HA 0.105 4.445 4.340 -0.000 0.000 0.294 49 L C 0.377 177.069 176.870 -0.298 0.000 1.264 49 L CA 1.413 55.916 54.840 -0.563 0.000 0.839 49 L CB 0.273 41.959 42.059 -0.622 0.000 1.098 49 L HN 0.616 nan 8.230 nan 0.000 0.525 50 I N 1.415 121.786 120.570 -0.332 0.000 4.983 50 I HA 0.435 4.605 4.170 -0.000 0.000 0.346 50 I C 0.008 176.006 176.117 -0.198 0.000 1.261 50 I CA 0.417 61.609 61.300 -0.181 0.000 1.406 50 I CB 0.407 38.352 38.000 -0.092 0.000 1.529 50 I HN 0.708 nan 8.210 nan 0.000 0.524 51 A N 0.832 123.465 122.820 -0.311 0.000 2.586 51 A HA 0.382 4.702 4.320 -0.000 0.000 0.296 51 A C -1.946 175.425 177.584 -0.354 0.000 1.040 51 A CA -0.479 51.386 52.037 -0.286 0.000 0.701 51 A CB 1.174 19.997 19.000 -0.294 0.000 1.277 51 A HN 0.055 nan 8.150 nan 0.000 0.413 52 D N 2.951 123.181 120.400 -0.283 0.000 2.434 52 D HA 0.338 4.978 4.640 -0.000 0.000 0.275 52 D C -0.582 175.546 176.300 -0.287 0.000 1.172 52 D CA -0.167 53.669 54.000 -0.273 0.000 0.916 52 D CB 0.350 41.036 40.800 -0.191 0.000 1.041 52 D HN 0.531 nan 8.370 nan 0.000 0.501 53 L N 3.193 124.143 121.223 -0.455 0.000 2.600 53 L HA 0.274 4.614 4.340 -0.000 0.000 0.278 53 L C 1.061 177.705 176.870 -0.377 0.000 1.139 53 L CA 0.213 54.691 54.840 -0.603 0.000 0.933 53 L CB 0.050 41.258 42.059 -1.419 0.000 1.266 53 L HN 0.058 nan 8.230 nan 0.000 0.471 54 R N 1.963 122.369 120.500 -0.155 0.000 2.474 54 R HA 0.586 4.926 4.340 -0.000 0.000 0.295 54 R C 0.699 177.026 176.300 0.044 0.000 0.980 54 R CA 0.126 56.202 56.100 -0.041 0.000 0.934 54 R CB 1.737 32.014 30.300 -0.039 0.000 1.101 54 R HN 0.825 nan 8.270 nan 0.000 0.469 55 G N 1.693 110.505 108.800 0.021 0.000 4.665 55 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.219 55 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.219 55 G C -0.611 174.135 174.900 -0.255 0.000 0.664 55 G CA -0.458 44.599 45.100 -0.072 0.000 0.907 55 G HN 0.518 nan 8.290 nan 0.000 0.689 56 H N 0.764 119.848 119.070 0.024 0.000 2.457 56 H HA 0.350 4.906 4.556 -0.000 0.000 0.335 56 H C 0.380 175.677 175.328 -0.051 0.000 1.115 56 H CA -0.269 55.760 56.048 -0.031 0.000 1.219 56 H CB 2.007 31.739 29.762 -0.050 0.000 1.471 56 H HN 0.231 nan 8.280 nan 0.000 0.491 57 E N 1.881 122.111 120.200 0.050 0.000 2.418 57 E HA 0.048 4.398 4.350 -0.000 0.000 0.197 57 E C 0.862 177.469 176.600 0.013 0.000 1.026 57 E CA 0.241 56.645 56.400 0.007 0.000 0.862 57 E CB 0.520 30.206 29.700 -0.025 0.000 0.799 57 E HN 0.638 nan 8.360 nan 0.000 0.518 58 G N 1.438 110.245 108.800 0.012 0.000 2.680 58 G HA2 0.337 4.297 3.960 -0.000 0.000 0.290 58 G HA3 0.337 4.297 3.960 -0.000 0.000 0.290 58 G C -2.882 171.926 174.900 -0.154 0.000 1.355 58 G CA -1.486 43.616 45.100 0.004 0.000 0.903 58 G HN -0.239 nan 8.290 nan 0.000 0.474 59 P HA 0.083 nan 4.420 nan 0.000 0.266 59 P C 0.031 176.849 177.300 -0.802 0.000 1.193 59 P CA 0.034 62.818 63.100 -0.527 0.000 0.770 59 P CB 1.010 32.300 31.700 -0.683 0.000 0.836 60 V N 3.586 123.148 119.914 -0.587 0.000 2.607 60 V HA 0.091 4.211 4.120 -0.000 0.000 0.289 60 V C 1.181 176.982 176.094 -0.488 0.000 1.053 60 V CA 0.130 62.102 62.300 -0.547 0.000 0.996 60 V CB 0.652 32.303 31.823 -0.287 0.000 0.995 60 V HN 0.720 nan 8.190 nan 0.000 0.476 61 W N 1.289 122.470 121.300 -0.198 0.000 2.857 61 W HA 0.214 4.874 4.660 -0.000 0.000 0.301 61 W C 1.178 177.703 176.519 0.011 0.000 1.047 61 W CA -0.197 57.017 57.345 -0.218 0.000 1.671 61 W CB 0.197 29.561 29.460 -0.160 0.000 1.225 61 W HN 0.405 nan 8.180 nan 0.000 0.501 62 Q N -0.044 119.942 119.800 0.309 0.000 2.252 62 Q HA 0.572 4.912 4.340 -0.000 0.000 0.256 62 Q C -1.320 174.756 176.000 0.126 0.000 1.020 62 Q CA -0.573 55.363 55.803 0.222 0.000 0.913 62 Q CB 2.560 31.420 28.738 0.203 0.000 1.286 62 Q HN -0.178 nan 8.270 nan 0.000 0.480 63 V N 0.244 120.227 119.914 0.116 0.000 2.969 63 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 63 V C -1.590 174.586 176.094 0.137 0.000 1.192 63 V CA -0.683 61.671 62.300 0.091 0.000 0.962 63 V CB 1.955 33.816 31.823 0.064 0.000 1.045 63 V HN 0.815 nan 8.190 nan 0.000 0.428 64 A N 2.979 125.890 122.820 0.152 0.000 2.455 64 A HA 0.832 5.152 4.320 -0.000 0.000 0.300 64 A C -1.867 176.000 177.584 0.471 0.000 1.040 64 A CA -0.525 51.705 52.037 0.321 0.000 0.697 64 A CB 1.117 20.300 19.000 0.305 0.000 1.265 64 A HN 0.754 nan 8.150 nan 0.000 0.407 65 W N 1.879 123.396 121.300 0.361 0.000 2.338 65 W HA 0.558 5.218 4.660 -0.000 0.000 0.307 65 W C 0.693 177.191 176.519 -0.036 0.000 1.167 65 W CA 0.610 58.093 57.345 0.230 0.000 1.208 65 W CB 1.559 31.107 29.460 0.147 0.000 1.228 65 W HN 0.957 nan 8.180 nan 0.000 0.499 66 A N 2.858 125.554 122.820 -0.207 0.000 2.327 66 A HA 0.124 4.444 4.320 -0.000 0.000 0.255 66 A C -0.190 177.166 177.584 -0.379 0.000 1.099 66 A CA -0.367 51.061 52.037 -1.015 0.000 0.801 66 A CB 0.046 18.222 19.000 -1.373 0.000 1.062 66 A HN 0.663 nan 8.150 nan 0.000 0.496 67 H N 1.947 120.678 119.070 -0.565 0.000 2.819 67 H HA 0.133 4.689 4.556 -0.000 0.000 0.303 67 H C -1.519 173.699 175.328 -0.183 0.000 1.058 67 H CA -1.586 54.236 56.048 -0.377 0.000 1.471 67 H CB 1.059 30.602 29.762 -0.363 0.000 1.480 67 H HN 0.320 nan 8.280 nan 0.000 0.517 68 P HA -0.270 nan 4.420 nan 0.000 0.220 68 P C 1.579 179.007 177.300 0.214 0.000 1.144 68 P CA 1.243 64.345 63.100 0.003 0.000 0.808 68 P CB -0.080 31.612 31.700 -0.014 0.000 0.763 69 M N -1.656 118.281 119.600 0.562 0.000 2.446 69 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 69 M C 0.331 176.713 176.300 0.137 0.000 1.066 69 M CA 1.617 57.112 55.300 0.324 0.000 1.087 69 M CB -0.271 32.420 32.600 0.150 0.000 1.406 69 M HN -0.172 nan 8.290 nan 0.000 0.459 70 Y N 0.513 120.821 120.300 0.012 0.000 2.751 70 Y HA 0.545 5.095 4.550 -0.000 0.000 0.289 70 Y C 1.104 176.981 175.900 -0.038 0.000 1.110 70 Y CA -0.247 57.828 58.100 -0.041 0.000 1.251 70 Y CB -0.495 37.894 38.460 -0.119 0.000 1.178 70 Y HN 0.441 nan 8.280 nan 0.000 0.540 71 G N 1.250 110.125 108.800 0.124 0.000 2.488 71 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.237 71 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.237 71 G C -0.418 174.538 174.900 0.094 0.000 1.209 71 G CA -0.476 44.665 45.100 0.067 0.000 0.929 71 G HN 0.404 nan 8.290 nan 0.000 0.578 72 N N 0.329 119.067 118.700 0.063 0.000 2.623 72 N HA 0.592 5.332 4.740 -0.000 0.000 0.256 72 N C -0.703 174.907 175.510 0.166 0.000 1.045 72 N CA -0.403 52.751 53.050 0.173 0.000 0.863 72 N CB 1.166 39.748 38.487 0.159 0.000 1.182 72 N HN 0.533 nan 8.380 nan 0.000 0.523 73 I N 1.727 122.431 120.570 0.223 0.000 2.740 73 I HA 0.553 4.723 4.170 -0.000 0.000 0.303 73 I C -1.022 175.213 176.117 0.196 0.000 1.044 73 I CA -1.054 60.365 61.300 0.199 0.000 1.064 73 I CB 2.053 40.074 38.000 0.035 0.000 1.249 73 I HN 0.242 nan 8.210 nan 0.000 0.433 74 L N 4.523 125.885 121.223 0.232 0.000 2.505 74 L HA 0.866 5.206 4.340 -0.000 0.000 0.266 74 L C -1.275 175.792 176.870 0.329 0.000 0.954 74 L CA -0.058 54.801 54.840 0.033 0.000 0.852 74 L CB 1.752 43.479 42.059 -0.554 0.000 1.282 74 L HN 0.720 nan 8.230 nan 0.000 0.403 75 A N 2.801 125.809 122.820 0.314 0.000 2.355 75 A HA 0.950 5.270 4.320 -0.000 0.000 0.324 75 A C -0.830 176.839 177.584 0.143 0.000 1.117 75 A CA 0.008 52.159 52.037 0.189 0.000 0.785 75 A CB 1.590 20.587 19.000 -0.005 0.000 1.254 75 A HN 0.990 nan 8.150 nan 0.000 0.453 76 S N 0.009 115.809 115.700 0.168 0.000 2.571 76 S HA 0.630 5.100 4.470 -0.000 0.000 0.284 76 S C -0.149 174.458 174.600 0.013 0.000 1.128 76 S CA -0.309 57.971 58.200 0.133 0.000 0.970 76 S CB 0.364 63.736 63.200 0.286 0.000 1.039 76 S HN 1.826 nan 8.310 nan 0.000 0.485 77 C N 0.831 120.085 119.300 -0.077 0.000 2.380 77 C HA 1.019 5.479 4.460 -0.000 0.000 0.393 77 C C 0.392 175.211 174.990 -0.286 0.000 1.284 77 C CA -0.290 58.653 59.018 -0.125 0.000 2.033 77 C CB 0.958 28.669 27.740 -0.048 0.000 2.165 77 C HN 1.251 nan 8.230 nan 0.000 0.540 78 S N -2.211 113.347 115.700 -0.237 0.000 2.655 78 S HA 0.372 4.842 4.470 -0.000 0.000 0.266 78 S C -0.635 173.882 174.600 -0.139 0.000 1.149 78 S CA -0.309 57.652 58.200 -0.398 0.000 0.818 78 S CB 0.550 63.334 63.200 -0.694 0.000 1.130 78 S HN 1.172 nan 8.310 nan 0.000 0.476 79 Y N 1.884 121.928 120.300 -0.427 0.000 2.583 79 Y HA 0.162 4.712 4.550 -0.000 0.000 0.293 79 Y C 1.610 177.485 175.900 -0.041 0.000 1.157 79 Y CA 1.719 59.776 58.100 -0.071 0.000 1.315 79 Y CB -0.068 38.309 38.460 -0.140 0.000 1.021 79 Y HN 0.724 nan 8.280 nan 0.000 0.536 80 D N -0.243 120.060 120.400 -0.162 0.000 2.336 80 D HA -0.086 4.554 4.640 -0.000 0.000 0.229 80 D C 0.688 176.901 176.300 -0.145 0.000 1.061 80 D CA 0.362 54.265 54.000 -0.161 0.000 0.875 80 D CB -0.304 40.482 40.800 -0.023 0.000 0.904 80 D HN 0.448 nan 8.370 nan 0.000 0.525 81 R N -1.365 119.056 120.500 -0.131 0.000 3.977 81 R HA -0.177 4.163 4.340 -0.000 0.000 0.428 81 R C -0.110 176.139 176.300 -0.086 0.000 1.079 81 R CA 1.370 57.416 56.100 -0.089 0.000 1.269 81 R CB -1.796 28.441 30.300 -0.105 0.000 1.856 81 R HN 0.284 nan 8.270 nan 0.000 0.551 82 K N 0.437 120.797 120.400 -0.066 0.000 2.208 82 K HA 0.679 4.999 4.320 -0.000 0.000 0.247 82 K C -0.712 175.873 176.600 -0.024 0.000 0.953 82 K CA -0.796 55.447 56.287 -0.074 0.000 0.837 82 K CB 2.777 35.231 32.500 -0.077 0.000 1.131 82 K HN -0.174 nan 8.250 nan 0.000 0.431 83 V N 3.482 123.351 119.914 -0.075 0.000 2.604 83 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 83 V C -0.869 175.120 176.094 -0.175 0.000 1.043 83 V CA -0.753 61.501 62.300 -0.078 0.000 0.888 83 V CB 1.717 33.452 31.823 -0.146 0.000 0.995 83 V HN 0.573 nan 8.190 nan 0.000 0.429 84 I N 5.573 126.033 120.570 -0.183 0.000 2.569 84 I HA 0.551 4.721 4.170 -0.000 0.000 0.296 84 I C -0.811 174.925 176.117 -0.635 0.000 1.028 84 I CA -0.600 60.363 61.300 -0.562 0.000 1.082 84 I CB 2.172 39.588 38.000 -0.972 0.000 1.264 84 I HN 0.359 nan 8.210 nan 0.000 0.429 85 I N 4.329 124.479 120.570 -0.701 0.000 2.382 85 I HA 0.258 4.428 4.170 -0.000 0.000 0.286 85 I C -1.458 174.442 176.117 -0.360 0.000 1.002 85 I CA -0.424 60.644 61.300 -0.388 0.000 1.135 85 I CB 1.017 38.866 38.000 -0.251 0.000 1.288 85 I HN 0.459 nan 8.210 nan 0.000 0.448 86 W N 6.066 127.428 121.300 0.103 0.000 2.294 86 W HA 0.643 5.303 4.660 -0.000 0.000 0.314 86 W C 0.414 177.099 176.519 0.276 0.000 1.044 86 W CA -0.678 56.787 57.345 0.200 0.000 1.284 86 W CB 0.460 30.070 29.460 0.250 0.000 1.231 86 W HN 0.425 nan 8.180 nan 0.000 0.419 87 R N 1.695 122.373 120.500 0.296 0.000 2.584 87 R HA 0.490 4.830 4.340 -0.000 0.000 0.253 87 R C -0.581 175.533 176.300 -0.309 0.000 1.251 87 R CA -0.384 55.745 56.100 0.048 0.000 1.129 87 R CB 0.747 31.066 30.300 0.030 0.000 1.239 87 R HN 0.600 nan 8.270 nan 0.000 0.595 88 E N 0.055 119.964 120.200 -0.485 0.000 2.343 88 E HA 0.144 4.494 4.350 -0.000 0.000 0.286 88 E C -1.800 174.559 176.600 -0.402 0.000 0.915 88 E CA -0.315 55.594 56.400 -0.819 0.000 0.784 88 E CB 1.377 30.158 29.700 -1.531 0.000 1.251 88 E HN 0.603 nan 8.360 nan 0.000 0.407 89 E N 4.216 124.241 120.200 -0.292 0.000 2.873 89 E HA 0.273 4.623 4.350 -0.000 0.000 0.232 89 E C -0.581 175.945 176.600 -0.122 0.000 1.123 89 E CA -0.554 55.752 56.400 -0.155 0.000 0.809 89 E CB 0.682 30.330 29.700 -0.087 0.000 1.366 89 E HN 0.546 nan 8.360 nan 0.000 0.400 90 N N 1.406 120.034 118.700 -0.120 0.000 2.869 90 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 90 N C 0.618 176.093 175.510 -0.058 0.000 1.104 90 N CA 1.272 54.280 53.050 -0.070 0.000 0.760 90 N CB -0.890 37.572 38.487 -0.042 0.000 1.108 90 N HN 0.894 nan 8.380 nan 0.000 0.555 91 G N -2.092 106.646 108.800 -0.104 0.000 2.201 91 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.212 91 G C 0.179 175.063 174.900 -0.027 0.000 0.994 91 G CA 0.325 45.413 45.100 -0.020 0.000 0.644 91 G HN 0.407 nan 8.290 nan 0.000 0.508 92 T N 1.367 115.857 114.554 -0.106 0.000 3.474 92 T HA 0.276 4.626 4.350 -0.000 0.000 0.270 92 T C 0.062 174.707 174.700 -0.092 0.000 1.079 92 T CA -0.042 62.026 62.100 -0.054 0.000 1.110 92 T CB -0.437 68.400 68.868 -0.052 0.000 1.087 92 T HN 0.327 nan 8.240 nan 0.000 0.784 93 W N 3.429 124.753 121.300 0.040 0.000 1.836 93 W HA 0.242 4.902 4.660 -0.000 0.000 0.449 93 W C 0.743 177.326 176.519 0.106 0.000 0.787 93 W CA -0.731 56.648 57.345 0.057 0.000 1.729 93 W CB -0.086 29.368 29.460 -0.009 0.000 1.802 93 W HN 0.513 nan 8.180 nan 0.000 0.257 94 E N 1.563 121.929 120.200 0.276 0.000 2.232 94 E HA 0.249 4.599 4.350 -0.000 0.000 0.264 94 E C -0.241 176.547 176.600 0.314 0.000 0.973 94 E CA -1.243 55.317 56.400 0.267 0.000 0.849 94 E CB 1.470 31.254 29.700 0.140 0.000 1.198 94 E HN 0.089 nan 8.360 nan 0.000 0.407 95 K N 0.346 120.890 120.400 0.239 0.000 2.227 95 K HA 0.188 4.508 4.320 -0.000 0.000 0.280 95 K C 0.327 176.930 176.600 0.005 0.000 1.041 95 K CA -0.192 56.116 56.287 0.035 0.000 0.905 95 K CB 1.078 33.389 32.500 -0.315 0.000 1.068 95 K HN 0.512 nan 8.250 nan 0.000 0.470 96 S N 2.136 117.856 115.700 0.032 0.000 2.501 96 S HA -0.023 4.447 4.470 -0.000 0.000 0.220 96 S C 0.155 174.837 174.600 0.137 0.000 0.997 96 S CA 0.200 58.459 58.200 0.099 0.000 0.919 96 S CB -0.432 62.861 63.200 0.155 0.000 0.778 96 S HN 0.896 nan 8.310 nan 0.000 0.523 97 H N 0.032 119.021 119.070 -0.135 0.000 3.064 97 H HA 0.664 5.220 4.556 -0.000 0.000 0.352 97 H C -1.556 173.575 175.328 -0.329 0.000 1.260 97 H CA -0.621 55.300 56.048 -0.212 0.000 1.160 97 H CB 1.651 31.186 29.762 -0.377 0.000 1.879 97 H HN 0.231 nan 8.280 nan 0.000 0.544 98 E N 2.075 121.618 120.200 -1.095 0.000 2.393 98 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 98 E C -1.766 174.337 176.600 -0.829 0.000 0.918 98 E CA -0.840 55.090 56.400 -0.783 0.000 0.773 98 E CB 1.808 31.214 29.700 -0.491 0.000 1.275 98 E HN 0.681 nan 8.360 nan 0.000 0.451 99 H N 1.644 120.396 119.070 -0.530 0.000 3.224 99 H HA 0.455 5.011 4.556 -0.000 0.000 0.331 99 H C -1.982 173.215 175.328 -0.218 0.000 1.002 99 H CA -0.112 55.745 56.048 -0.319 0.000 1.473 99 H CB 1.471 31.103 29.762 -0.216 0.000 1.830 99 H HN 0.511 nan 8.280 nan 0.000 0.485 100 A N 3.685 126.154 122.820 -0.584 0.000 3.154 100 A HA 0.337 4.657 4.320 -0.000 0.000 0.310 100 A C 1.371 178.692 177.584 -0.437 0.000 1.093 100 A CA 0.081 51.879 52.037 -0.399 0.000 1.006 100 A CB -0.432 18.423 19.000 -0.241 0.000 1.084 100 A HN 0.760 nan 8.150 nan 0.000 0.549 101 G N -0.746 107.623 108.800 -0.718 0.000 2.920 101 G HA2 0.139 4.099 3.960 -0.000 0.000 0.208 101 G HA3 0.139 4.099 3.960 -0.000 0.000 0.208 101 G C 0.480 175.525 174.900 0.241 0.000 1.159 101 G CA 0.186 45.165 45.100 -0.202 0.000 0.784 101 G HN 0.741 nan 8.290 nan 0.000 0.535 102 H N -0.660 118.360 119.070 -0.085 0.000 2.569 102 H HA 0.210 4.766 4.556 -0.000 0.000 0.357 102 H C 0.002 175.292 175.328 -0.063 0.000 1.153 102 H CA -1.055 54.965 56.048 -0.046 0.000 1.193 102 H CB 2.422 32.170 29.762 -0.023 0.000 1.602 102 H HN -0.026 nan 8.280 nan 0.000 0.523 103 D N 0.743 121.178 120.400 0.058 0.000 2.213 103 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 103 D C 0.280 176.577 176.300 -0.006 0.000 0.961 103 D CA 0.847 54.850 54.000 0.004 0.000 0.853 103 D CB 0.425 41.218 40.800 -0.012 0.000 0.967 103 D HN 0.205 nan 8.370 nan 0.000 0.496 104 S N -0.251 115.463 115.700 0.023 0.000 2.739 104 S HA 0.378 4.848 4.470 -0.000 0.000 0.306 104 S C 0.112 174.733 174.600 0.036 0.000 1.115 104 S CA -0.810 57.399 58.200 0.015 0.000 0.985 104 S CB 1.956 65.182 63.200 0.043 0.000 1.133 104 S HN 0.244 nan 8.310 nan 0.000 0.541 105 S N 0.191 115.921 115.700 0.050 0.000 2.549 105 S HA 0.090 4.560 4.470 -0.000 0.000 0.278 105 S C -0.233 174.475 174.600 0.179 0.000 1.344 105 S CA -0.463 57.833 58.200 0.159 0.000 1.025 105 S CB -0.131 63.411 63.200 0.570 0.000 0.851 105 S HN 0.445 nan 8.310 nan 0.000 0.530 106 V N 3.772 123.810 119.914 0.208 0.000 2.266 106 V HA 0.253 4.372 4.120 -0.000 0.000 0.271 106 V C 1.128 177.344 176.094 0.202 0.000 1.032 106 V CA -0.814 61.564 62.300 0.129 0.000 0.806 106 V CB 0.150 31.974 31.823 0.002 0.000 1.052 106 V HN 0.951 nan 8.190 nan 0.000 0.449 107 N N 1.836 120.572 118.700 0.061 0.000 2.258 107 N HA -0.104 4.636 4.740 -0.000 0.000 0.187 107 N C 0.797 176.309 175.510 0.002 0.000 1.012 107 N CA 1.209 54.200 53.050 -0.098 0.000 0.870 107 N CB 0.362 38.718 38.487 -0.219 0.000 0.977 107 N HN 0.600 nan 8.380 nan 0.000 0.434 108 S N -0.762 114.944 115.700 0.010 0.000 2.567 108 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 108 S C -1.384 173.196 174.600 -0.033 0.000 1.152 108 S CA -0.748 57.465 58.200 0.022 0.000 0.835 108 S CB 1.599 64.812 63.200 0.022 0.000 1.115 108 S HN -0.171 nan 8.310 nan 0.000 0.459 109 V N 1.009 120.906 119.914 -0.028 0.000 3.159 109 V HA 0.895 5.015 4.120 -0.000 0.000 0.308 109 V C -0.539 175.521 176.094 -0.056 0.000 1.190 109 V CA -0.613 61.619 62.300 -0.112 0.000 1.037 109 V CB 1.730 33.441 31.823 -0.187 0.000 1.060 109 V HN 1.172 nan 8.190 nan 0.000 0.437 110 C N 1.044 120.278 119.300 -0.110 0.000 3.289 110 C HA 0.621 5.081 4.460 -0.000 0.000 0.354 110 C C -2.228 172.747 174.990 -0.025 0.000 1.201 110 C CA -0.833 58.227 59.018 0.070 0.000 1.199 110 C CB 1.104 29.033 27.740 0.314 0.000 1.511 110 C HN 0.924 nan 8.230 nan 0.000 0.506 111 W N 2.883 124.202 121.300 0.032 0.000 2.570 111 W HA 0.643 5.303 4.660 -0.000 0.000 0.337 111 W C 0.372 176.363 176.519 -0.880 0.000 1.067 111 W CA -0.211 56.975 57.345 -0.264 0.000 1.229 111 W CB 1.382 30.730 29.460 -0.185 0.000 1.355 111 W HN 1.016 nan 8.180 nan 0.000 0.555 112 A N 3.793 125.932 122.820 -1.135 0.000 2.371 112 A HA 0.481 4.801 4.320 -0.000 0.000 0.257 112 A C -2.313 174.727 177.584 -0.905 0.000 1.089 112 A CA -1.336 49.504 52.037 -1.994 0.000 0.794 112 A CB -0.384 17.442 19.000 -1.956 0.000 1.029 112 A HN 0.409 nan 8.150 nan 0.000 0.488 113 P HA -0.111 nan 4.420 nan 0.000 0.259 113 P C 0.852 177.807 177.300 -0.574 0.000 1.163 113 P CA 0.628 63.372 63.100 -0.593 0.000 0.760 113 P CB 0.214 31.452 31.700 -0.769 0.000 0.762 114 H N 2.851 121.686 119.070 -0.392 0.000 2.523 114 H HA -0.231 4.325 4.556 -0.000 0.000 0.296 114 H C 0.536 175.719 175.328 -0.241 0.000 1.106 114 H CA 1.816 57.655 56.048 -0.348 0.000 1.230 114 H CB -0.522 28.931 29.762 -0.515 0.000 1.359 114 H HN 0.400 nan 8.280 nan 0.000 0.552 115 D N 0.825 120.751 120.400 -0.790 0.000 2.162 115 D HA -0.092 4.548 4.640 -0.000 0.000 0.203 115 D C 2.169 178.385 176.300 -0.140 0.000 0.967 115 D CA 0.745 54.444 54.000 -0.501 0.000 0.840 115 D CB -0.584 39.878 40.800 -0.564 0.000 0.972 115 D HN 0.584 nan 8.370 nan 0.000 0.482 116 Y N 1.024 121.147 120.300 -0.295 0.000 2.315 116 Y HA -0.063 4.487 4.550 -0.000 0.000 0.288 116 Y C 1.904 177.791 175.900 -0.021 0.000 1.154 116 Y CA 0.242 58.261 58.100 -0.136 0.000 1.229 116 Y CB 0.236 38.627 38.460 -0.116 0.000 0.980 116 Y HN 0.065 nan 8.280 nan 0.000 0.540 117 G N 0.149 109.027 108.800 0.130 0.000 2.217 117 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.173 117 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.173 117 G C -1.684 173.331 174.900 0.191 0.000 1.324 117 G CA -0.475 44.756 45.100 0.218 0.000 1.225 117 G HN -0.013 nan 8.290 nan 0.000 0.494 118 L N 1.482 122.836 121.223 0.219 0.000 2.581 118 L HA 0.726 5.065 4.340 -0.000 0.000 0.241 118 L C -0.417 176.628 176.870 0.292 0.000 1.265 118 L CA -0.487 54.361 54.840 0.013 0.000 0.954 118 L CB 0.103 42.189 42.059 0.046 0.000 1.269 118 L HN 0.438 nan 8.230 nan 0.000 0.475 119 I N 2.214 122.919 120.570 0.225 0.000 2.392 119 I HA 0.361 4.531 4.170 -0.000 0.000 0.295 119 I C -0.807 175.441 176.117 0.218 0.000 0.985 119 I CA -0.788 60.667 61.300 0.259 0.000 1.221 119 I CB 1.883 40.000 38.000 0.195 0.000 1.366 119 I HN 0.284 nan 8.210 nan 0.000 0.467 120 L N 6.165 127.452 121.223 0.106 0.000 2.356 120 L HA 0.767 5.106 4.340 -0.000 0.000 0.277 120 L C -0.439 176.339 176.870 -0.154 0.000 0.996 120 L CA -0.173 54.503 54.840 -0.272 0.000 0.822 120 L CB 1.546 43.139 42.059 -0.777 0.000 1.256 120 L HN 0.681 nan 8.230 nan 0.000 0.413 121 A N 4.265 127.042 122.820 -0.071 0.000 2.304 121 A HA 0.737 5.057 4.320 -0.000 0.000 0.323 121 A C -0.987 176.441 177.584 -0.261 0.000 1.195 121 A CA -0.428 51.485 52.037 -0.208 0.000 0.826 121 A CB 0.626 19.432 19.000 -0.323 0.000 1.184 121 A HN 0.770 nan 8.150 nan 0.000 0.496 122 C N 1.713 120.842 119.300 -0.284 0.000 2.431 122 C HA 0.771 5.231 4.460 -0.000 0.000 0.321 122 C C 0.713 175.619 174.990 -0.141 0.000 1.202 122 C CA -0.773 58.108 59.018 -0.228 0.000 1.398 122 C CB 1.050 28.615 27.740 -0.292 0.000 2.047 122 C HN 1.079 nan 8.230 nan 0.000 0.465 123 G N 2.141 110.882 108.800 -0.098 0.000 2.370 123 G HA2 0.566 4.526 3.960 -0.000 0.000 0.317 123 G HA3 0.566 4.526 3.960 -0.000 0.000 0.317 123 G C -0.023 174.895 174.900 0.030 0.000 1.162 123 G CA 0.025 45.106 45.100 -0.032 0.000 0.922 123 G HN 0.937 nan 8.290 nan 0.000 0.454 124 S N 0.879 116.677 115.700 0.162 0.000 2.666 124 S HA 0.468 4.938 4.470 -0.000 0.000 0.279 124 S C 1.385 176.009 174.600 0.040 0.000 1.149 124 S CA 0.323 58.632 58.200 0.182 0.000 1.020 124 S CB 1.597 65.059 63.200 0.437 0.000 1.127 124 S HN 0.586 nan 8.310 nan 0.000 0.537 125 S N -0.513 115.212 115.700 0.042 0.000 2.524 125 S HA 0.092 4.562 4.470 -0.000 0.000 0.215 125 S C 0.783 175.373 174.600 -0.017 0.000 0.986 125 S CA 0.534 58.724 58.200 -0.016 0.000 0.911 125 S CB -0.791 62.434 63.200 0.041 0.000 0.805 125 S HN 0.803 nan 8.310 nan 0.000 0.501 126 D N 0.245 120.644 120.400 -0.002 0.000 2.355 126 D HA 0.247 4.887 4.640 -0.000 0.000 0.218 126 D C 1.271 177.545 176.300 -0.044 0.000 1.004 126 D CA 0.814 54.801 54.000 -0.021 0.000 0.880 126 D CB -0.520 40.261 40.800 -0.030 0.000 0.911 126 D HN 0.388 nan 8.370 nan 0.000 0.528 127 G N -1.053 107.718 108.800 -0.048 0.000 2.140 127 G HA2 0.049 4.009 3.960 -0.000 0.000 0.211 127 G HA3 0.049 4.009 3.960 -0.000 0.000 0.211 127 G C 0.250 175.113 174.900 -0.062 0.000 1.013 127 G CA -0.048 45.034 45.100 -0.030 0.000 0.705 127 G HN 0.795 nan 8.290 nan 0.000 0.508 128 A N -0.743 122.000 122.820 -0.129 0.000 2.468 128 A HA 0.989 5.309 4.320 -0.000 0.000 0.270 128 A C -0.250 177.231 177.584 -0.172 0.000 1.217 128 A CA -0.746 51.150 52.037 -0.235 0.000 0.908 128 A CB 1.288 19.988 19.000 -0.499 0.000 1.423 128 A HN 0.948 nan 8.150 nan 0.000 0.459 129 I N 1.031 121.490 120.570 -0.185 0.000 2.654 129 I HA 0.172 4.342 4.170 -0.000 0.000 0.282 129 I C -0.214 175.877 176.117 -0.043 0.000 1.258 129 I CA -0.151 61.099 61.300 -0.084 0.000 1.088 129 I CB 2.038 39.849 38.000 -0.315 0.000 1.316 129 I HN 0.752 nan 8.210 nan 0.000 0.448 130 S N 6.738 122.534 115.700 0.158 0.000 2.646 130 S HA 0.839 5.309 4.470 -0.000 0.000 0.276 130 S C -0.619 173.855 174.600 -0.210 0.000 1.222 130 S CA -0.696 57.537 58.200 0.055 0.000 1.014 130 S CB 2.204 65.511 63.200 0.179 0.000 0.991 130 S HN 0.513 nan 8.310 nan 0.000 0.533 131 L N 1.740 122.841 121.223 -0.203 0.000 2.529 131 L HA 0.360 4.700 4.340 -0.000 0.000 0.258 131 L C -1.011 175.829 176.870 -0.049 0.000 1.032 131 L CA -0.340 54.372 54.840 -0.213 0.000 0.899 131 L CB 1.163 42.981 42.059 -0.401 0.000 1.174 131 L HN 0.600 nan 8.230 nan 0.000 0.458 132 L N 2.666 123.863 121.223 -0.044 0.000 2.385 132 L HA 0.343 4.683 4.340 -0.000 0.000 0.281 132 L C 0.287 177.405 176.870 0.414 0.000 1.106 132 L CA 0.092 55.031 54.840 0.166 0.000 0.856 132 L CB 0.538 42.633 42.059 0.060 0.000 1.186 132 L HN 0.487 nan 8.230 nan 0.000 0.453 133 T N 1.593 116.367 114.554 0.366 0.000 2.929 133 T HA 0.368 4.718 4.350 -0.000 0.000 0.284 133 T C -0.746 173.992 174.700 0.063 0.000 1.014 133 T CA -0.301 61.957 62.100 0.262 0.000 1.051 133 T CB 1.643 70.623 68.868 0.185 0.000 1.028 133 T HN 0.279 nan 8.240 nan 0.000 0.485 134 Y N 0.942 121.001 120.300 -0.403 0.000 2.420 134 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 134 Y C 0.265 175.847 175.900 -0.530 0.000 1.094 134 Y CA -0.525 56.945 58.100 -1.050 0.000 1.126 134 Y CB 1.158 38.957 38.460 -1.102 0.000 1.217 134 Y HN 0.662 nan 8.280 nan 0.000 0.462 135 T N 2.524 116.369 114.554 -1.182 0.000 2.768 135 T HA 0.337 4.687 4.350 -0.000 0.000 0.268 135 T C 1.128 175.215 174.700 -1.022 0.000 0.969 135 T CA -0.160 61.462 62.100 -0.796 0.000 1.008 135 T CB 0.832 69.414 68.868 -0.476 0.000 1.371 135 T HN 0.836 nan 8.240 nan 0.000 0.587 136 G N 0.270 108.742 108.800 -0.546 0.000 2.514 136 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.217 136 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.217 136 G C 0.738 175.404 174.900 -0.390 0.000 1.198 136 G CA 1.094 45.954 45.100 -0.399 0.000 0.780 136 G HN 0.513 nan 8.290 nan 0.000 0.565 137 E N -0.728 119.287 120.200 -0.308 0.000 3.078 137 E HA 0.341 4.691 4.350 -0.000 0.000 0.233 137 E C 1.338 177.921 176.600 -0.028 0.000 0.746 137 E CA -0.142 56.186 56.400 -0.119 0.000 1.490 137 E CB -0.370 29.303 29.700 -0.045 0.000 1.807 137 E HN 0.070 nan 8.360 nan 0.000 0.463 138 G N 1.122 109.987 108.800 0.110 0.000 3.397 138 G HA2 0.024 3.984 3.960 -0.000 0.000 0.248 138 G HA3 0.024 3.984 3.960 -0.000 0.000 0.248 138 G C -0.138 174.895 174.900 0.222 0.000 1.284 138 G CA 0.177 45.432 45.100 0.259 0.000 1.570 138 G HN 0.078 nan 8.290 nan 0.000 0.587 139 Q N -0.578 119.226 119.800 0.007 0.000 2.342 139 Q HA 0.605 4.945 4.340 -0.000 0.000 0.267 139 Q C -1.584 174.280 176.000 -0.227 0.000 1.038 139 Q CA -0.800 54.987 55.803 -0.027 0.000 0.832 139 Q CB 2.158 30.837 28.738 -0.099 0.000 1.323 139 Q HN 0.370 nan 8.270 nan 0.000 0.448 140 W N 1.191 122.414 121.300 -0.129 0.000 2.802 140 W HA 0.320 4.980 4.660 -0.000 0.000 0.331 140 W C -0.493 176.013 176.519 -0.021 0.000 1.021 140 W CA -0.463 56.817 57.345 -0.109 0.000 1.259 140 W CB 1.417 30.678 29.460 -0.333 0.000 1.323 140 W HN 0.516 nan 8.180 nan 0.000 0.432 141 E N 1.139 121.439 120.200 0.167 0.000 2.349 141 E HA 0.472 4.822 4.350 -0.000 0.000 0.265 141 E C -0.575 176.134 176.600 0.182 0.000 1.064 141 E CA -0.497 55.994 56.400 0.152 0.000 0.886 141 E CB 1.568 31.330 29.700 0.103 0.000 1.036 141 E HN 0.152 nan 8.360 nan 0.000 0.413 142 V N 2.937 122.950 119.914 0.165 0.000 2.383 142 V HA 0.132 4.252 4.120 -0.000 0.000 0.261 142 V C -0.597 175.582 176.094 0.141 0.000 0.987 142 V CA -0.779 61.601 62.300 0.133 0.000 0.853 142 V CB 0.240 32.155 31.823 0.153 0.000 1.095 142 V HN 0.563 nan 8.190 nan 0.000 0.461 143 K N 3.005 123.508 120.400 0.172 0.000 2.395 143 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 143 K C 0.138 176.817 176.600 0.132 0.000 1.068 143 K CA 0.286 56.707 56.287 0.223 0.000 1.039 143 K CB 0.737 33.500 32.500 0.437 0.000 0.924 143 K HN 0.526 nan 8.250 nan 0.000 0.468 144 K N 3.670 124.143 120.400 0.122 0.000 2.118 144 K HA 0.382 4.702 4.320 -0.000 0.000 0.254 144 K C -0.750 175.880 176.600 0.049 0.000 0.961 144 K CA -0.632 55.691 56.287 0.060 0.000 0.876 144 K CB 0.893 33.436 32.500 0.072 0.000 1.077 144 K HN 0.464 nan 8.250 nan 0.000 0.440 145 I N 4.098 124.648 120.570 -0.033 0.000 2.464 145 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 145 I C -0.344 175.730 176.117 -0.071 0.000 1.040 145 I CA -0.743 60.541 61.300 -0.026 0.000 1.153 145 I CB 1.239 39.163 38.000 -0.128 0.000 1.274 145 I HN 0.594 nan 8.210 nan 0.000 0.469 146 N N 4.627 123.312 118.700 -0.025 0.000 2.503 146 N HA 0.108 4.848 4.740 -0.000 0.000 0.267 146 N C 0.110 175.613 175.510 -0.012 0.000 1.214 146 N CA -0.076 52.946 53.050 -0.045 0.000 0.959 146 N CB 0.642 39.115 38.487 -0.024 0.000 1.142 146 N HN 0.470 nan 8.380 nan 0.000 0.455 147 N N -0.021 118.663 118.700 -0.026 0.000 2.707 147 N HA -0.223 4.517 4.740 -0.000 0.000 0.253 147 N C 0.529 176.056 175.510 0.028 0.000 0.998 147 N CA 0.707 53.758 53.050 0.002 0.000 0.751 147 N CB -0.884 37.612 38.487 0.014 0.000 0.920 147 N HN 0.652 nan 8.380 nan 0.000 0.539 148 A N -0.675 122.145 122.820 -0.001 0.000 1.929 148 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 148 A C 0.736 178.239 177.584 -0.135 0.000 1.176 148 A CA 1.196 53.234 52.037 0.002 0.000 0.628 148 A CB 0.097 18.955 19.000 -0.237 0.000 0.816 148 A HN 0.530 nan 8.150 nan 0.000 0.444 149 H N -2.565 116.527 119.070 0.036 0.000 2.797 149 H HA 0.283 4.839 4.556 -0.000 0.000 0.372 149 H C 0.708 176.019 175.328 -0.028 0.000 1.168 149 H CA 0.102 56.152 56.048 0.004 0.000 1.163 149 H CB 1.585 31.313 29.762 -0.058 0.000 1.778 149 H HN 0.137 nan 8.280 nan 0.000 0.551 150 T N 1.710 116.320 114.554 0.094 0.000 2.701 150 T HA -0.021 4.329 4.350 -0.000 0.000 0.263 150 T C 1.800 176.503 174.700 0.005 0.000 1.040 150 T CA 1.244 63.367 62.100 0.038 0.000 1.147 150 T CB 0.062 68.952 68.868 0.037 0.000 0.865 150 T HN 0.459 nan 8.240 nan 0.000 0.426 151 I N 0.228 120.772 120.570 -0.044 0.000 4.018 151 I HA 0.405 4.575 4.170 -0.000 0.000 0.337 151 I C 1.118 177.141 176.117 -0.157 0.000 1.327 151 I CA -0.254 60.998 61.300 -0.080 0.000 1.100 151 I CB 0.381 38.337 38.000 -0.073 0.000 1.025 151 I HN 0.379 nan 8.210 nan 0.000 0.396 152 G N 0.370 109.074 108.800 -0.159 0.000 2.359 152 G HA2 0.080 4.040 3.960 -0.000 0.000 0.303 152 G HA3 0.080 4.040 3.960 -0.000 0.000 0.303 152 G C -1.775 172.981 174.900 -0.241 0.000 1.293 152 G CA -0.442 44.550 45.100 -0.180 0.000 0.964 152 G HN 0.043 nan 8.290 nan 0.000 0.531 153 C N 0.334 119.495 119.300 -0.231 0.000 2.626 153 C HA 0.869 5.329 4.460 -0.000 0.000 0.310 153 C C 0.762 175.579 174.990 -0.289 0.000 1.191 153 C CA -0.273 58.566 59.018 -0.298 0.000 1.517 153 C CB 1.160 28.828 27.740 -0.120 0.000 2.102 153 C HN 0.767 nan 8.230 nan 0.000 0.479 154 N N 2.232 120.737 118.700 -0.326 0.000 2.503 154 N HA 0.236 4.976 4.740 -0.000 0.000 0.210 154 N C 0.122 175.531 175.510 -0.169 0.000 1.077 154 N CA 0.485 53.382 53.050 -0.255 0.000 0.855 154 N CB 0.530 38.849 38.487 -0.279 0.000 1.323 154 N HN 0.844 nan 8.380 nan 0.000 0.452 155 A N 0.874 123.594 122.820 -0.167 0.000 2.355 155 A HA 0.747 5.067 4.320 -0.000 0.000 0.324 155 A C -0.848 176.708 177.584 -0.046 0.000 1.117 155 A CA -0.438 51.552 52.037 -0.079 0.000 0.785 155 A CB 1.721 20.678 19.000 -0.071 0.000 1.254 155 A HN -0.099 nan 8.150 nan 0.000 0.453 156 V N 1.167 121.085 119.914 0.006 0.000 2.610 156 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 156 V C -0.338 175.806 176.094 0.084 0.000 1.067 156 V CA -0.326 61.974 62.300 0.001 0.000 0.894 156 V CB 1.569 33.338 31.823 -0.090 0.000 1.015 156 V HN 0.985 nan 8.190 nan 0.000 0.432 157 S N 3.752 119.546 115.700 0.157 0.000 2.536 157 S HA 0.756 5.226 4.470 -0.000 0.000 0.287 157 S C -1.547 173.247 174.600 0.323 0.000 1.101 157 S CA -0.435 57.947 58.200 0.304 0.000 0.950 157 S CB 1.148 64.581 63.200 0.387 0.000 1.056 157 S HN 0.521 nan 8.310 nan 0.000 0.481 158 W N 2.791 124.258 121.300 0.278 0.000 2.376 158 W HA 0.638 5.298 4.660 -0.000 0.000 0.322 158 W C 0.487 176.976 176.519 -0.051 0.000 1.160 158 W CA -0.402 57.053 57.345 0.184 0.000 1.218 158 W CB 0.952 30.476 29.460 0.108 0.000 1.205 158 W HN 0.809 nan 8.180 nan 0.000 0.559 159 A N 6.222 128.898 122.820 -0.239 0.000 2.401 159 A HA 0.382 4.702 4.320 -0.000 0.000 0.259 159 A C -2.019 175.360 177.584 -0.342 0.000 1.103 159 A CA -1.395 49.930 52.037 -1.185 0.000 0.789 159 A CB -0.495 17.701 19.000 -1.340 0.000 1.035 159 A HN 0.425 nan 8.150 nan 0.000 0.491 160 P HA 0.085 nan 4.420 nan 0.000 0.262 160 P C -0.026 177.251 177.300 -0.038 0.000 1.182 160 P CA 0.431 63.483 63.100 -0.080 0.000 0.761 160 P CB 0.422 32.113 31.700 -0.015 0.000 0.795 161 A N 4.264 127.043 122.820 -0.068 0.000 2.526 161 A HA 0.229 4.549 4.320 -0.000 0.000 0.267 161 A C 0.264 177.901 177.584 0.089 0.000 1.095 161 A CA 0.017 52.038 52.037 -0.027 0.000 0.775 161 A CB -0.528 18.258 19.000 -0.356 0.000 1.036 161 A HN 0.417 nan 8.150 nan 0.000 0.510 162 V N 4.949 124.999 119.914 0.227 0.000 2.409 162 V HA 0.227 4.347 4.120 -0.000 0.000 0.291 162 V C 0.222 176.546 176.094 0.382 0.000 1.020 162 V CA -0.645 61.797 62.300 0.237 0.000 0.848 162 V CB 1.600 33.526 31.823 0.171 0.000 0.990 162 V HN 0.629 nan 8.190 nan 0.000 0.430 163 V N 7.970 128.069 119.914 0.309 0.000 2.555 163 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 163 V C -0.916 175.226 176.094 0.080 0.000 1.044 163 V CA -0.829 61.606 62.300 0.226 0.000 1.026 163 V CB 0.936 32.864 31.823 0.174 0.000 0.981 163 V HN 0.865 nan 8.190 nan 0.000 0.480 172 S N -1.652 114.041 115.700 -0.013 0.000 2.688 172 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 172 S C -0.335 174.257 174.600 -0.013 0.000 1.060 172 S CA -0.333 57.859 58.200 -0.014 0.000 0.844 172 S CB 0.679 63.869 63.200 -0.018 0.000 1.095 172 S HN 0.422 nan 8.310 nan 0.000 0.466 173 G N 1.124 109.917 108.800 -0.012 0.000 2.977 173 G HA2 0.523 4.483 3.960 -0.000 0.000 0.306 173 G HA3 0.523 4.483 3.960 -0.000 0.000 0.306 173 G C -0.257 174.635 174.900 -0.013 0.000 0.885 173 G CA -0.213 44.881 45.100 -0.010 0.000 1.649 173 G HN 0.916 nan 8.290 nan 0.000 0.514 174 Q N 0.418 120.208 119.800 -0.017 0.000 2.377 174 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 174 Q C -1.095 174.890 176.000 -0.026 0.000 1.049 174 Q CA -1.189 54.600 55.803 -0.023 0.000 0.825 174 Q CB 1.842 30.558 28.738 -0.036 0.000 1.401 174 Q HN 0.308 nan 8.270 nan 0.000 0.404 175 K N 2.154 122.543 120.400 -0.018 0.000 2.262 175 K HA 0.447 4.767 4.320 -0.000 0.000 0.282 175 K C -2.168 174.381 176.600 -0.085 0.000 1.066 175 K CA -1.530 54.754 56.287 -0.005 0.000 0.901 175 K CB 0.647 33.179 32.500 0.054 0.000 1.089 175 K HN 0.464 nan 8.250 nan 0.000 0.476 176 P HA -0.156 nan 4.420 nan 0.000 0.268 176 P C -0.903 176.064 177.300 -0.555 0.000 1.189 176 P CA -0.016 62.848 63.100 -0.393 0.000 0.771 176 P CB 0.405 31.808 31.700 -0.494 0.000 0.822 177 N N 1.504 119.970 118.700 -0.390 0.000 2.439 177 N HA 0.175 4.915 4.740 -0.000 0.000 0.249 177 N C -0.205 175.122 175.510 -0.306 0.000 1.003 177 N CA -0.140 52.756 53.050 -0.257 0.000 0.942 177 N CB 0.115 38.525 38.487 -0.129 0.000 1.115 177 N HN 0.340 nan 8.380 nan 0.000 0.505 178 Y N 0.909 121.176 120.300 -0.055 0.000 2.298 178 Y HA 0.224 4.774 4.550 -0.000 0.000 0.329 178 Y C 2.083 177.947 175.900 -0.061 0.000 1.293 178 Y CA -0.582 57.489 58.100 -0.047 0.000 1.388 178 Y CB 0.908 39.328 38.460 -0.066 0.000 1.309 178 Y HN 0.398 nan 8.280 nan 0.000 0.544 179 I N 0.335 120.999 120.570 0.155 0.000 2.916 179 I HA -0.187 3.983 4.170 -0.000 0.000 0.267 179 I C 0.553 176.735 176.117 0.107 0.000 1.263 179 I CA 0.660 62.024 61.300 0.106 0.000 1.471 179 I CB -0.566 37.512 38.000 0.129 0.000 1.089 179 I HN 0.588 nan 8.210 nan 0.000 0.468 180 K N 2.725 123.172 120.400 0.078 0.000 3.834 180 K HA -0.210 4.110 4.320 -0.000 0.000 0.276 180 K C -0.192 176.602 176.600 0.322 0.000 0.850 180 K CA 0.617 56.953 56.287 0.083 0.000 0.704 180 K CB -0.919 31.575 32.500 -0.009 0.000 1.644 180 K HN 0.490 nan 8.250 nan 0.000 0.440 181 R N 0.715 121.403 120.500 0.314 0.000 2.674 181 R HA 0.673 5.012 4.340 -0.000 0.000 0.266 181 R C -0.141 176.339 176.300 0.300 0.000 1.016 181 R CA -0.815 55.455 56.100 0.283 0.000 1.062 181 R CB 0.765 31.207 30.300 0.238 0.000 1.142 181 R HN 0.273 nan 8.270 nan 0.000 0.517 182 F N -1.772 118.272 119.950 0.156 0.000 2.670 182 F HA 0.596 5.123 4.527 -0.000 0.000 0.332 182 F C -1.027 174.911 175.800 0.229 0.000 1.179 182 F CA -1.156 56.821 58.000 -0.039 0.000 1.076 182 F CB 0.354 38.908 39.000 -0.744 0.000 1.322 182 F HN 0.657 nan 8.300 nan 0.000 0.515 183 A N 2.520 125.678 122.820 0.564 0.000 2.260 183 A HA 0.860 5.180 4.320 -0.000 0.000 0.278 183 A C 0.286 178.028 177.584 0.263 0.000 1.269 183 A CA 0.111 52.315 52.037 0.278 0.000 0.824 183 A CB 0.077 19.064 19.000 -0.022 0.000 1.238 183 A HN 2.277 nan 8.150 nan 0.000 0.507 184 S N -1.646 114.157 115.700 0.171 0.000 2.574 184 S HA 0.476 4.946 4.470 -0.000 0.000 0.331 184 S C -0.390 174.311 174.600 0.167 0.000 0.901 184 S CA -0.071 58.232 58.200 0.172 0.000 0.834 184 S CB -0.154 63.162 63.200 0.193 0.000 1.102 184 S HN 2.035 nan 8.310 nan 0.000 0.473 185 G N 1.415 110.169 108.800 -0.076 0.000 2.522 185 G HA2 0.883 4.843 3.960 -0.000 0.000 0.304 185 G HA3 0.883 4.843 3.960 -0.000 0.000 0.304 185 G C 0.384 174.855 174.900 -0.716 0.000 1.210 185 G CA -0.334 44.609 45.100 -0.261 0.000 0.960 185 G HN 1.601 nan 8.290 nan 0.000 0.497 186 G N -2.484 105.850 108.800 -0.776 0.000 2.634 186 G HA2 0.331 4.291 3.960 -0.000 0.000 0.309 186 G HA3 0.331 4.291 3.960 -0.000 0.000 0.309 186 G C 0.302 174.854 174.900 -0.581 0.000 1.299 186 G CA 0.333 44.916 45.100 -0.861 0.000 0.798 186 G HN 0.794 nan 8.290 nan 0.000 0.490 187 C N 0.925 119.835 119.300 -0.649 0.000 2.522 187 C HA 0.145 4.605 4.460 -0.000 0.000 0.271 187 C C 1.922 176.682 174.990 -0.383 0.000 1.425 187 C CA 0.740 59.205 59.018 -0.921 0.000 1.751 187 C CB -0.979 26.072 27.740 -1.148 0.000 1.775 187 C HN 0.742 nan 8.230 nan 0.000 0.557 188 D N -0.048 120.259 120.400 -0.155 0.000 2.350 188 D HA -0.031 4.609 4.640 -0.000 0.000 0.213 188 D C 0.419 176.755 176.300 0.060 0.000 1.031 188 D CA 0.407 54.413 54.000 0.010 0.000 0.861 188 D CB -0.328 40.514 40.800 0.071 0.000 0.926 188 D HN 0.380 nan 8.370 nan 0.000 0.520 189 N N -0.628 118.093 118.700 0.034 0.000 2.976 189 N HA -0.137 4.603 4.740 -0.000 0.000 0.206 189 N C -0.338 175.250 175.510 0.131 0.000 0.910 189 N CA 0.401 53.516 53.050 0.108 0.000 1.030 189 N CB -1.403 37.183 38.487 0.166 0.000 1.019 189 N HN 0.329 nan 8.380 nan 0.000 0.577 190 L N 1.759 123.042 121.223 0.100 0.000 2.312 190 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 190 L C 0.658 177.583 176.870 0.092 0.000 1.070 190 L CA -0.404 54.490 54.840 0.089 0.000 0.805 190 L CB 0.942 43.052 42.059 0.086 0.000 1.174 190 L HN 0.003 nan 8.230 nan 0.000 0.434 191 I N 3.525 124.058 120.570 -0.060 0.000 2.377 191 I HA 0.198 4.367 4.170 -0.000 0.000 0.282 191 I C -0.052 175.959 176.117 -0.176 0.000 1.091 191 I CA -0.455 60.766 61.300 -0.133 0.000 1.207 191 I CB 0.213 37.970 38.000 -0.404 0.000 1.429 191 I HN 0.521 nan 8.210 nan 0.000 0.491 192 K N 5.734 126.172 120.400 0.063 0.000 2.322 192 K HA 0.413 4.733 4.320 -0.000 0.000 0.283 192 K C -0.336 176.221 176.600 -0.071 0.000 1.042 192 K CA -0.502 55.728 56.287 -0.096 0.000 0.958 192 K CB 1.355 33.801 32.500 -0.090 0.000 0.984 192 K HN 0.415 nan 8.250 nan 0.000 0.473 193 L N 2.267 123.254 121.223 -0.395 0.000 2.439 193 L HA 0.401 4.741 4.340 -0.000 0.000 0.259 193 L C -0.378 176.148 176.870 -0.573 0.000 1.129 193 L CA -0.279 54.407 54.840 -0.257 0.000 0.803 193 L CB 0.256 42.160 42.059 -0.258 0.000 1.161 193 L HN 0.638 nan 8.230 nan 0.000 0.462 194 W N 0.713 121.762 121.300 -0.417 0.000 3.083 194 W HA 0.675 5.335 4.660 -0.000 0.000 0.333 194 W C -0.022 176.387 176.519 -0.182 0.000 1.217 194 W CA -0.492 56.587 57.345 -0.443 0.000 1.170 194 W CB 1.505 30.357 29.460 -1.014 0.000 1.437 194 W HN 0.333 nan 8.180 nan 0.000 0.557 195 K N 0.666 121.185 120.400 0.199 0.000 2.308 195 K HA 0.654 4.974 4.320 -0.000 0.000 0.268 195 K C -1.496 175.122 176.600 0.030 0.000 0.992 195 K CA -0.625 55.751 56.287 0.148 0.000 0.836 195 K CB 2.499 35.034 32.500 0.059 0.000 1.507 195 K HN 0.656 nan 8.250 nan 0.000 0.394 196 E N -0.071 120.069 120.200 -0.101 0.000 2.398 196 E HA 0.188 4.538 4.350 -0.000 0.000 0.280 196 E C -1.410 175.092 176.600 -0.164 0.000 1.122 196 E CA -0.662 55.590 56.400 -0.247 0.000 0.873 196 E CB 1.137 30.439 29.700 -0.664 0.000 1.294 196 E HN 0.448 nan 8.360 nan 0.000 0.435 197 E N 0.571 120.679 120.200 -0.152 0.000 2.734 197 E HA 0.176 4.526 4.350 -0.000 0.000 0.211 197 E C -0.832 175.704 176.600 -0.107 0.000 0.991 197 E CA -0.238 56.100 56.400 -0.103 0.000 1.065 197 E CB 0.641 30.300 29.700 -0.068 0.000 1.047 197 E HN 0.506 nan 8.360 nan 0.000 0.470 198 E N -0.259 119.850 120.200 -0.151 0.000 3.016 198 E HA -0.187 4.163 4.350 -0.000 0.000 0.310 198 E C 0.134 176.672 176.600 -0.103 0.000 0.923 198 E CA 0.533 56.858 56.400 -0.125 0.000 1.013 198 E CB -1.498 28.153 29.700 -0.081 0.000 1.490 198 E HN 0.322 nan 8.360 nan 0.000 0.403 199 D N -0.076 120.252 120.400 -0.120 0.000 2.327 199 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 199 D C 1.495 177.760 176.300 -0.058 0.000 0.989 199 D CA 1.699 55.655 54.000 -0.073 0.000 0.873 199 D CB 0.334 41.098 40.800 -0.060 0.000 0.955 199 D HN 0.452 nan 8.370 nan 0.000 0.515 200 G N 0.614 109.352 108.800 -0.103 0.000 2.184 200 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.206 200 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.206 200 G C 0.242 175.147 174.900 0.009 0.000 0.995 200 G CA -0.015 45.062 45.100 -0.038 0.000 0.651 200 G HN 0.417 nan 8.290 nan 0.000 0.511 201 Q N -1.210 118.550 119.800 -0.067 0.000 2.484 201 Q HA 0.631 4.971 4.340 -0.000 0.000 0.285 201 Q C -0.880 175.078 176.000 -0.071 0.000 1.097 201 Q CA -1.009 54.845 55.803 0.085 0.000 0.802 201 Q CB 1.971 30.778 28.738 0.116 0.000 1.444 201 Q HN 0.259 nan 8.270 nan 0.000 0.429 202 W N 0.921 122.323 121.300 0.170 0.000 2.706 202 W HA 0.531 5.191 4.660 -0.000 0.000 0.346 202 W C -0.379 176.288 176.519 0.247 0.000 1.071 202 W CA -0.435 57.054 57.345 0.240 0.000 1.206 202 W CB 2.061 31.731 29.460 0.351 0.000 1.413 202 W HN 0.427 nan 8.180 nan 0.000 0.542 203 K N 0.903 121.541 120.400 0.397 0.000 2.477 203 K HA 0.160 4.480 4.320 -0.000 0.000 0.255 203 K C -0.527 176.012 176.600 -0.101 0.000 0.952 203 K CA -0.886 55.507 56.287 0.177 0.000 0.826 203 K CB 2.715 35.241 32.500 0.043 0.000 1.331 203 K HN 0.454 nan 8.250 nan 0.000 0.437 204 E N 2.157 122.048 120.200 -0.516 0.000 1.865 204 E HA -0.006 4.344 4.350 -0.000 0.000 0.269 204 E C 0.369 176.589 176.600 -0.634 0.000 1.177 204 E CA 0.042 55.742 56.400 -1.167 0.000 0.932 204 E CB 0.725 29.626 29.700 -1.333 0.000 1.066 204 E HN 0.648 nan 8.360 nan 0.000 0.405 205 E N 3.343 123.247 120.200 -0.494 0.000 2.147 205 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 205 E C 0.306 176.769 176.600 -0.229 0.000 1.005 205 E CA 1.404 57.652 56.400 -0.254 0.000 0.810 205 E CB 0.289 29.907 29.700 -0.138 0.000 0.736 205 E HN 0.707 nan 8.360 nan 0.000 0.460 206 Q N -1.247 118.349 119.800 -0.338 0.000 2.647 206 Q HA 0.264 4.604 4.340 -0.000 0.000 0.283 206 Q C -1.813 174.005 176.000 -0.305 0.000 0.943 206 Q CA -0.857 54.806 55.803 -0.232 0.000 0.813 206 Q CB 1.380 30.078 28.738 -0.067 0.000 1.477 206 Q HN -0.117 nan 8.270 nan 0.000 0.393 207 K N 1.438 121.716 120.400 -0.203 0.000 2.221 207 K HA 0.667 4.987 4.320 -0.000 0.000 0.243 207 K C -1.030 175.474 176.600 -0.161 0.000 0.968 207 K CA -0.712 55.463 56.287 -0.186 0.000 0.846 207 K CB 1.394 33.824 32.500 -0.117 0.000 1.141 207 K HN 0.456 nan 8.250 nan 0.000 0.434 208 L N 2.704 123.810 121.223 -0.195 0.000 2.485 208 L HA 0.228 4.568 4.340 -0.000 0.000 0.260 208 L C -0.696 176.146 176.870 -0.047 0.000 0.998 208 L CA -0.482 54.224 54.840 -0.224 0.000 0.883 208 L CB 1.512 43.062 42.059 -0.848 0.000 1.196 208 L HN 0.719 nan 8.230 nan 0.000 0.443 209 E N 1.857 122.113 120.200 0.093 0.000 2.103 209 E HA 0.577 4.927 4.350 -0.000 0.000 0.254 209 E C 0.211 176.898 176.600 0.145 0.000 0.940 209 E CA -0.466 56.004 56.400 0.117 0.000 0.771 209 E CB 1.698 31.442 29.700 0.074 0.000 1.153 209 E HN 0.569 nan 8.360 nan 0.000 0.428 210 A N 3.435 126.362 122.820 0.178 0.000 2.340 210 A HA 0.120 4.440 4.320 -0.000 0.000 0.213 210 A C 0.172 177.796 177.584 0.067 0.000 1.299 210 A CA -0.256 51.777 52.037 -0.007 0.000 0.994 210 A CB 0.102 18.915 19.000 -0.312 0.000 1.132 210 A HN 0.593 nan 8.150 nan 0.000 0.519 211 H N 0.934 120.192 119.070 0.312 0.000 2.502 211 H HA 0.269 4.825 4.556 -0.000 0.000 0.327 211 H C 0.974 176.392 175.328 0.150 0.000 1.099 211 H CA 0.568 56.772 56.048 0.260 0.000 1.323 211 H CB 1.568 31.451 29.762 0.202 0.000 1.450 211 H HN 0.357 nan 8.280 nan 0.000 0.502 212 S N 1.030 116.874 115.700 0.240 0.000 2.562 212 S HA 0.003 4.472 4.470 -0.000 0.000 0.221 212 S C 0.524 175.194 174.600 0.116 0.000 0.975 212 S CA 0.082 58.365 58.200 0.139 0.000 0.918 212 S CB 0.504 63.757 63.200 0.089 0.000 0.772 212 S HN 0.627 nan 8.310 nan 0.000 0.531 213 D N -1.061 119.420 120.400 0.135 0.000 2.812 213 D HA 0.270 4.910 4.640 -0.000 0.000 0.318 213 D C -1.374 175.043 176.300 0.194 0.000 1.234 213 D CA -0.895 53.178 54.000 0.121 0.000 0.989 213 D CB 0.441 41.243 40.800 0.004 0.000 1.442 213 D HN 0.047 nan 8.370 nan 0.000 0.537 214 W N 0.740 121.984 121.300 -0.094 0.000 2.560 214 W HA 0.090 4.750 4.660 -0.000 0.000 0.335 214 W C 0.347 176.731 176.519 -0.226 0.000 1.147 214 W CA -0.251 57.010 57.345 -0.140 0.000 1.277 214 W CB -0.367 29.001 29.460 -0.154 0.000 1.152 214 W HN -0.077 nan 8.180 nan 0.000 0.561 215 V N 6.723 126.579 119.914 -0.096 0.000 2.530 215 V HA 0.140 4.260 4.120 -0.000 0.000 0.282 215 V C 1.302 177.251 176.094 -0.241 0.000 1.048 215 V CA -0.509 61.632 62.300 -0.265 0.000 0.997 215 V CB 1.261 32.943 31.823 -0.233 0.000 0.987 215 V HN 0.471 nan 8.190 nan 0.000 0.477 216 R N 2.059 122.392 120.500 -0.279 0.000 2.055 216 R HA 0.207 4.547 4.340 -0.000 0.000 0.221 216 R C 0.172 176.317 176.300 -0.258 0.000 1.154 216 R CA 0.736 56.681 56.100 -0.259 0.000 0.975 216 R CB 0.045 30.147 30.300 -0.329 0.000 0.869 216 R HN 0.792 nan 8.270 nan 0.000 0.437 217 D N -1.258 118.999 120.400 -0.237 0.000 2.581 217 D HA 0.388 5.028 4.640 -0.000 0.000 0.232 217 D C -1.593 174.654 176.300 -0.088 0.000 1.143 217 D CA -0.527 53.384 54.000 -0.149 0.000 0.881 217 D CB 2.464 43.183 40.800 -0.135 0.000 1.500 217 D HN -0.254 nan 8.370 nan 0.000 0.458 218 V N 1.356 121.259 119.914 -0.018 0.000 2.488 218 V HA 0.756 4.876 4.120 -0.000 0.000 0.293 218 V C -0.628 175.539 176.094 0.123 0.000 1.027 218 V CA -0.830 61.478 62.300 0.014 0.000 0.862 218 V CB 1.347 33.145 31.823 -0.041 0.000 1.008 218 V HN 0.723 nan 8.190 nan 0.000 0.428 219 A N 3.958 126.905 122.820 0.212 0.000 2.304 219 A HA 0.621 4.941 4.320 -0.000 0.000 0.314 219 A C -0.945 176.989 177.584 0.584 0.000 1.187 219 A CA -0.491 51.789 52.037 0.405 0.000 0.810 219 A CB 0.528 19.769 19.000 0.401 0.000 1.183 219 A HN 0.937 nan 8.150 nan 0.000 0.487 220 W N 3.686 125.189 121.300 0.338 0.000 2.351 220 W HA 0.409 5.069 4.660 -0.000 0.000 0.421 220 W C 0.926 177.525 176.519 0.134 0.000 1.000 220 W CA 0.136 57.619 57.345 0.231 0.000 1.610 220 W CB 0.296 29.889 29.460 0.221 0.000 1.700 220 W HN 0.923 nan 8.180 nan 0.000 0.351 221 A N 6.780 129.623 122.820 0.039 0.000 2.603 221 A HA -0.017 4.303 4.320 -0.000 0.000 0.235 221 A C -1.874 175.767 177.584 0.094 0.000 1.035 221 A CA -0.745 51.031 52.037 -0.435 0.000 0.755 221 A CB -0.434 17.732 19.000 -1.391 0.000 0.954 221 A HN 0.424 nan 8.150 nan 0.000 0.511 222 P HA 0.185 nan 4.420 nan 0.000 0.279 222 P C -0.238 177.128 177.300 0.110 0.000 1.239 222 P CA -0.190 62.996 63.100 0.145 0.000 0.789 222 P CB 1.119 32.912 31.700 0.156 0.000 0.933 223 S N 3.114 118.883 115.700 0.115 0.000 2.455 223 S HA 0.218 4.687 4.470 -0.000 0.000 0.278 223 S C 1.011 175.665 174.600 0.091 0.000 1.216 223 S CA -0.793 57.471 58.200 0.107 0.000 1.055 223 S CB -0.627 62.641 63.200 0.113 0.000 0.939 223 S HN 0.422 nan 8.310 nan 0.000 0.494 224 I N 1.214 121.833 120.570 0.083 0.000 2.546 224 I HA 0.403 4.573 4.170 -0.000 0.000 0.275 224 I C 1.431 177.590 176.117 0.071 0.000 1.032 224 I CA -0.162 61.184 61.300 0.076 0.000 2.040 224 I CB -1.685 36.359 38.000 0.073 0.000 1.464 224 I HN 0.932 nan 8.210 nan 0.000 0.865 225 G N 2.050 110.895 108.800 0.075 0.000 2.382 225 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.259 225 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.259 225 G C 0.406 175.348 174.900 0.069 0.000 1.009 225 G CA 0.158 45.300 45.100 0.071 0.000 0.625 225 G HN 0.501 nan 8.290 nan 0.000 0.541 226 L N 2.787 124.051 121.223 0.068 0.000 2.499 226 L HA 0.217 4.557 4.340 -0.000 0.000 0.273 226 L C 0.191 177.108 176.870 0.078 0.000 1.195 226 L CA -0.235 54.643 54.840 0.065 0.000 0.882 226 L CB 0.814 42.908 42.059 0.060 0.000 1.133 226 L HN 0.122 nan 8.230 nan 0.000 0.483 227 P HA -0.029 nan 4.420 nan 0.000 0.236 227 P C 0.576 177.928 177.300 0.088 0.000 1.177 227 P CA 0.402 63.549 63.100 0.079 0.000 0.773 227 P CB 0.140 31.874 31.700 0.057 0.000 0.878 228 T N 1.432 116.031 114.554 0.074 0.000 4.210 228 T HA 0.089 4.439 4.350 -0.000 0.000 0.229 228 T C 0.659 175.432 174.700 0.122 0.000 0.813 228 T CA -0.028 62.113 62.100 0.067 0.000 0.888 228 T CB -1.285 67.610 68.868 0.044 0.000 1.327 228 T HN 0.247 nan 8.240 nan 0.000 0.739 229 S N 1.492 117.317 115.700 0.208 0.000 2.642 229 S HA 0.081 4.551 4.470 -0.000 0.000 0.308 229 S C 0.441 175.241 174.600 0.333 0.000 1.255 229 S CA -0.445 57.995 58.200 0.401 0.000 1.057 229 S CB 0.161 63.799 63.200 0.730 0.000 0.785 229 S HN 0.433 nan 8.310 nan 0.000 0.500 230 T N 3.050 117.753 114.554 0.247 0.000 2.927 230 T HA 0.794 5.144 4.350 -0.000 0.000 0.286 230 T C -0.202 174.443 174.700 -0.092 0.000 1.040 230 T CA -0.796 61.385 62.100 0.134 0.000 1.010 230 T CB 0.840 69.709 68.868 0.001 0.000 1.177 230 T HN 0.734 nan 8.240 nan 0.000 0.546 231 I N 0.278 120.876 120.570 0.048 0.000 2.753 231 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 231 I C -1.016 175.353 176.117 0.419 0.000 1.425 231 I CA -1.014 60.276 61.300 -0.017 0.000 1.039 231 I CB 1.913 39.543 38.000 -0.618 0.000 1.349 231 I HN 0.792 nan 8.210 nan 0.000 0.430 232 A N 3.938 127.121 122.820 0.606 0.000 2.340 232 A HA 0.957 5.277 4.320 -0.000 0.000 0.331 232 A C -0.504 177.211 177.584 0.217 0.000 1.140 232 A CA -0.434 51.869 52.037 0.444 0.000 0.801 232 A CB 1.662 20.766 19.000 0.174 0.000 1.234 232 A HN 0.734 nan 8.150 nan 0.000 0.469 233 S N -0.631 115.204 115.700 0.225 0.000 2.541 233 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 233 S C -0.609 174.024 174.600 0.054 0.000 1.133 233 S CA -0.282 58.011 58.200 0.155 0.000 0.876 233 S CB 0.778 64.189 63.200 0.351 0.000 1.105 233 S HN 2.074 nan 8.310 nan 0.000 0.470 234 C N 0.710 119.919 119.300 -0.152 0.000 2.783 234 C HA 1.008 5.467 4.460 -0.000 0.000 0.312 234 C C -0.169 174.570 174.990 -0.418 0.000 1.182 234 C CA -0.180 58.688 59.018 -0.250 0.000 1.432 234 C CB 0.645 28.256 27.740 -0.216 0.000 1.933 234 C HN 1.434 nan 8.230 nan 0.000 0.473 235 S N 1.756 117.190 115.700 -0.443 0.000 2.685 235 S HA 0.452 4.922 4.470 -0.000 0.000 0.282 235 S C 0.470 174.881 174.600 -0.315 0.000 1.159 235 S CA -0.498 57.452 58.200 -0.417 0.000 0.833 235 S CB 1.306 64.182 63.200 -0.541 0.000 1.151 235 S HN 0.795 nan 8.310 nan 0.000 0.485 236 Q N 1.224 120.864 119.800 -0.267 0.000 2.197 236 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 236 Q C 1.415 177.300 176.000 -0.192 0.000 0.993 236 Q CA 2.564 58.200 55.803 -0.277 0.000 0.883 236 Q CB -0.981 27.619 28.738 -0.229 0.000 0.916 236 Q HN 0.985 nan 8.270 nan 0.000 0.418 237 D N -1.059 119.272 120.400 -0.114 0.000 2.263 237 D HA -0.037 4.603 4.640 -0.000 0.000 0.208 237 D C 1.025 177.275 176.300 -0.083 0.000 0.971 237 D CA 1.106 55.065 54.000 -0.067 0.000 0.867 237 D CB -0.416 40.387 40.800 0.005 0.000 0.929 237 D HN 0.334 nan 8.370 nan 0.000 0.492 238 G N -0.089 108.646 108.800 -0.107 0.000 2.204 238 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.244 238 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.244 238 G C -0.177 174.692 174.900 -0.050 0.000 1.062 238 G CA -0.146 44.943 45.100 -0.019 0.000 0.798 238 G HN 0.494 nan 8.290 nan 0.000 0.496 239 R N -1.239 119.157 120.500 -0.173 0.000 2.803 239 R HA 0.739 5.079 4.340 -0.000 0.000 0.276 239 R C -0.679 175.371 176.300 -0.417 0.000 0.978 239 R CA -0.953 54.904 56.100 -0.405 0.000 0.939 239 R CB 2.597 32.529 30.300 -0.612 0.000 1.179 239 R HN 0.138 nan 8.270 nan 0.000 0.472 240 V N 2.888 122.473 119.914 -0.548 0.000 2.483 240 V HA 0.453 4.573 4.120 -0.000 0.000 0.297 240 V C -0.851 174.954 176.094 -0.482 0.000 1.027 240 V CA -0.679 61.377 62.300 -0.407 0.000 0.855 240 V CB 1.124 32.731 31.823 -0.359 0.000 0.995 240 V HN 0.573 nan 8.190 nan 0.000 0.424 241 F N 4.229 124.197 119.950 0.030 0.000 2.458 241 F HA 0.692 5.219 4.527 -0.000 0.000 0.330 241 F C -0.119 175.729 175.800 0.080 0.000 1.082 241 F CA -0.960 57.009 58.000 -0.051 0.000 0.995 241 F CB 2.115 41.048 39.000 -0.111 0.000 1.170 241 F HN 0.274 nan 8.300 nan 0.000 0.478 242 I N 1.789 122.483 120.570 0.207 0.000 2.355 242 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 242 I C -1.429 174.817 176.117 0.215 0.000 0.999 242 I CA -0.410 61.099 61.300 0.349 0.000 1.163 242 I CB 0.820 39.096 38.000 0.461 0.000 1.316 242 I HN 0.405 nan 8.210 nan 0.000 0.454 243 W N 5.557 127.016 121.300 0.266 0.000 2.309 243 W HA 0.470 5.130 4.660 -0.000 0.000 0.332 243 W C 0.210 176.983 176.519 0.424 0.000 0.962 243 W CA -0.690 56.840 57.345 0.308 0.000 1.497 243 W CB 0.749 30.348 29.460 0.230 0.000 1.308 243 W HN 0.308 nan 8.180 nan 0.000 0.384 244 T N 2.800 117.575 114.554 0.368 0.000 2.884 244 T HA 0.372 4.721 4.350 -0.000 0.000 0.298 244 T C -0.115 174.576 174.700 -0.015 0.000 0.998 244 T CA 0.117 62.326 62.100 0.181 0.000 1.124 244 T CB 1.085 70.009 68.868 0.093 0.000 0.931 244 T HN 0.586 nan 8.240 nan 0.000 0.531 245 C N 2.512 121.643 119.300 -0.283 0.000 3.314 245 C HA 0.742 5.202 4.460 -0.000 0.000 0.344 245 C C -2.185 172.555 174.990 -0.415 0.000 1.461 245 C CA -0.474 58.150 59.018 -0.656 0.000 1.249 245 C CB 1.828 28.368 27.740 -2.000 0.000 1.632 245 C HN 0.915 nan 8.230 nan 0.000 0.452 246 D N 0.824 120.986 120.400 -0.397 0.000 2.738 246 D HA 0.178 4.818 4.640 -0.000 0.000 0.229 246 D C -1.882 174.315 176.300 -0.171 0.000 1.200 246 D CA -0.266 53.618 54.000 -0.193 0.000 0.746 246 D CB 1.485 42.218 40.800 -0.112 0.000 1.597 246 D HN 0.661 nan 8.370 nan 0.000 0.471 247 D N 1.350 121.699 120.400 -0.086 0.000 2.542 247 D HA 0.218 4.858 4.640 -0.000 0.000 0.242 247 D C -0.361 175.910 176.300 -0.048 0.000 1.207 247 D CA 0.275 54.245 54.000 -0.051 0.000 1.172 247 D CB -0.220 40.580 40.800 -0.001 0.000 1.126 247 D HN 0.302 nan 8.370 nan 0.000 0.500 248 A N 2.203 124.980 122.820 -0.070 0.000 2.736 248 A HA 0.373 4.693 4.320 -0.000 0.000 0.335 248 A C 0.771 178.331 177.584 -0.041 0.000 1.446 248 A CA -0.288 51.717 52.037 -0.052 0.000 1.028 248 A CB -0.227 18.736 19.000 -0.063 0.000 1.154 248 A HN 0.583 nan 8.150 nan 0.000 0.507 249 S N 1.098 116.782 115.700 -0.026 0.000 3.797 249 S HA -0.151 4.319 4.470 -0.000 0.000 0.374 249 S C 0.450 175.041 174.600 -0.015 0.000 0.970 249 S CA 0.551 58.740 58.200 -0.018 0.000 1.177 249 S CB -2.878 60.312 63.200 -0.018 0.000 0.891 249 S HN 2.395 nan 8.310 nan 0.000 0.491 250 S N -0.349 115.345 115.700 -0.011 0.000 3.795 250 S HA -0.024 4.446 4.470 -0.000 0.000 0.634 250 S C -0.204 174.384 174.600 -0.019 0.000 2.115 250 S CA 0.416 58.616 58.200 0.000 0.000 2.496 250 S CB -1.253 61.949 63.200 0.003 0.000 0.325 250 S HN 2.332 nan 8.310 nan 0.000 1.601 251 N N -0.344 118.352 118.700 -0.006 0.000 2.525 251 N HA 0.714 5.454 4.740 -0.000 0.000 0.270 251 N C -1.800 173.680 175.510 -0.051 0.000 1.321 251 N CA -0.608 52.397 53.050 -0.075 0.000 0.797 251 N CB 1.509 39.923 38.487 -0.121 0.000 1.529 251 N HN 0.622 nan 8.380 nan 0.000 0.491 252 T N 0.456 114.915 114.554 -0.158 0.000 2.906 252 T HA 0.322 4.672 4.350 -0.000 0.000 0.302 252 T C -1.352 173.256 174.700 -0.153 0.000 1.002 252 T CA -0.177 61.880 62.100 -0.072 0.000 0.988 252 T CB 0.128 68.960 68.868 -0.059 0.000 0.972 252 T HN 0.421 nan 8.240 nan 0.000 0.447 253 W N 3.476 124.833 121.300 0.095 0.000 2.288 253 W HA 0.421 5.081 4.660 -0.000 0.000 0.325 253 W C 0.489 177.110 176.519 0.170 0.000 1.019 253 W CA -0.770 56.688 57.345 0.188 0.000 1.403 253 W CB 0.778 30.404 29.460 0.276 0.000 1.226 253 W HN 0.602 nan 8.180 nan 0.000 0.391 254 S N 4.576 120.393 115.700 0.196 0.000 2.404 254 S HA 0.425 4.895 4.470 -0.000 0.000 0.309 254 S C -1.979 172.482 174.600 -0.231 0.000 1.076 254 S CA -1.546 56.639 58.200 -0.024 0.000 1.095 254 S CB 0.509 63.678 63.200 -0.051 0.000 0.972 254 S HN 0.227 nan 8.310 nan 0.000 0.484 255 P HA 0.285 nan 4.420 nan 0.000 0.272 255 P C -0.883 175.985 177.300 -0.719 0.000 1.223 255 P CA -0.438 61.872 63.100 -1.316 0.000 0.784 255 P CB 0.685 31.105 31.700 -2.134 0.000 0.923 256 K N 1.912 122.002 120.400 -0.517 0.000 2.501 256 K HA 0.371 4.691 4.320 -0.000 0.000 0.252 256 K C -1.190 175.479 176.600 0.115 0.000 0.934 256 K CA -1.020 55.178 56.287 -0.149 0.000 0.797 256 K CB 1.444 33.958 32.500 0.023 0.000 1.270 256 K HN 0.256 nan 8.250 nan 0.000 0.431 257 L N 5.650 126.993 121.223 0.200 0.000 2.361 257 L HA 0.141 4.481 4.340 -0.000 0.000 0.278 257 L C 0.444 177.336 176.870 0.036 0.000 1.113 257 L CA -0.027 54.987 54.840 0.290 0.000 0.849 257 L CB 0.861 43.060 42.059 0.232 0.000 1.155 257 L HN 0.867 nan 8.230 nan 0.000 0.452 258 L N 5.450 126.566 121.223 -0.179 0.000 2.034 258 L HA 0.189 4.529 4.340 -0.000 0.000 0.203 258 L C 0.479 177.134 176.870 -0.357 0.000 1.074 258 L CA 1.260 55.866 54.840 -0.390 0.000 0.748 258 L CB -0.528 41.082 42.059 -0.749 0.000 0.905 258 L HN 0.830 nan 8.230 nan 0.000 0.439 259 H N -1.306 117.407 119.070 -0.594 0.000 2.951 259 H HA 0.252 4.807 4.556 -0.000 0.000 0.292 259 H C -1.499 173.362 175.328 -0.779 0.000 1.412 259 H CA -0.815 54.861 56.048 -0.621 0.000 1.206 259 H CB 1.151 30.479 29.762 -0.723 0.000 1.862 259 H HN 0.007 nan 8.280 nan 0.000 0.502 260 K N 2.842 122.474 120.400 -1.281 0.000 2.443 260 K HA 0.384 4.704 4.320 -0.000 0.000 0.252 260 K C -1.574 174.401 176.600 -1.041 0.000 0.933 260 K CA -0.503 55.215 56.287 -0.947 0.000 0.792 260 K CB 1.232 33.422 32.500 -0.518 0.000 1.185 260 K HN 0.198 nan 8.250 nan 0.000 0.425 261 F N 2.071 121.922 119.950 -0.165 0.000 2.507 261 F HA 0.250 4.777 4.527 -0.000 0.000 0.327 261 F C 1.528 177.285 175.800 -0.071 0.000 1.068 261 F CA -1.114 56.854 58.000 -0.053 0.000 0.965 261 F CB 0.843 39.861 39.000 0.029 0.000 1.192 261 F HN 0.576 nan 8.300 nan 0.000 0.476 262 N N -0.713 118.067 118.700 0.133 0.000 2.573 262 N HA -0.106 4.634 4.740 -0.000 0.000 0.187 262 N C -0.424 175.122 175.510 0.059 0.000 1.107 262 N CA 0.738 53.823 53.050 0.058 0.000 0.918 262 N CB -0.328 38.187 38.487 0.046 0.000 0.966 262 N HN 0.574 nan 8.380 nan 0.000 0.448 263 D N -0.383 120.078 120.400 0.101 0.000 2.419 263 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 263 D C -0.399 175.891 176.300 -0.018 0.000 1.014 263 D CA -0.847 53.182 54.000 0.049 0.000 0.919 263 D CB 2.575 43.420 40.800 0.076 0.000 1.366 263 D HN -0.206 nan 8.370 nan 0.000 0.490 264 V N 1.166 120.998 119.914 -0.136 0.000 3.061 264 V HA 0.053 4.172 4.120 -0.000 0.000 0.306 264 V C 0.342 176.085 176.094 -0.586 0.000 1.118 264 V CA -0.053 61.989 62.300 -0.430 0.000 1.231 264 V CB 0.985 32.330 31.823 -0.795 0.000 0.956 264 V HN 0.320 nan 8.190 nan 0.000 0.499 265 V N 3.554 123.070 119.914 -0.664 0.000 2.417 265 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 265 V C -0.165 175.487 176.094 -0.737 0.000 1.024 265 V CA -0.342 61.627 62.300 -0.553 0.000 0.861 265 V CB 1.449 33.097 31.823 -0.292 0.000 0.985 265 V HN 1.021 nan 8.190 nan 0.000 0.436 266 W N 1.717 122.923 121.300 -0.158 0.000 2.588 266 W HA 0.268 4.928 4.660 -0.000 0.000 0.277 266 W C 1.016 177.309 176.519 -0.376 0.000 1.221 266 W CA 0.152 57.373 57.345 -0.208 0.000 1.355 266 W CB 0.281 29.677 29.460 -0.107 0.000 1.083 266 W HN 0.500 nan 8.180 nan 0.000 0.581 267 H N -1.568 117.529 119.070 0.045 0.000 3.016 267 H HA 0.542 5.098 4.556 -0.000 0.000 0.362 267 H C -1.193 174.098 175.328 -0.062 0.000 1.233 267 H CA -0.772 55.274 56.048 -0.003 0.000 1.124 267 H CB 2.498 32.274 29.762 0.022 0.000 1.850 267 H HN -0.472 nan 8.280 nan 0.000 0.549 268 V N 1.298 121.255 119.914 0.072 0.000 2.711 268 V HA 0.338 4.458 4.120 -0.000 0.000 0.304 268 V C -0.450 175.596 176.094 -0.080 0.000 1.097 268 V CA -0.523 61.732 62.300 -0.076 0.000 0.906 268 V CB 2.000 33.725 31.823 -0.163 0.000 1.015 268 V HN 0.722 nan 8.190 nan 0.000 0.427 269 S N 3.161 118.770 115.700 -0.152 0.000 2.569 269 S HA 0.744 5.214 4.470 -0.000 0.000 0.280 269 S C -1.926 172.564 174.600 -0.183 0.000 1.111 269 S CA -0.508 57.639 58.200 -0.087 0.000 0.887 269 S CB 1.300 64.529 63.200 0.047 0.000 1.095 269 S HN 0.554 nan 8.310 nan 0.000 0.476 270 W N 2.779 124.171 121.300 0.153 0.000 2.361 270 W HA 0.466 5.126 4.660 -0.000 0.000 0.309 270 W C 0.671 177.285 176.519 0.158 0.000 1.122 270 W CA -0.489 56.958 57.345 0.171 0.000 1.208 270 W CB 1.340 30.924 29.460 0.206 0.000 1.246 270 W HN 0.688 nan 8.180 nan 0.000 0.490 271 S N 3.596 119.543 115.700 0.412 0.000 2.565 271 S HA 0.227 4.697 4.470 -0.000 0.000 0.274 271 S C 0.851 175.639 174.600 0.313 0.000 1.309 271 S CA -0.527 57.846 58.200 0.288 0.000 1.043 271 S CB 0.737 64.073 63.200 0.225 0.000 0.939 271 S HN 0.530 nan 8.310 nan 0.000 0.504 272 I N 2.777 123.480 120.570 0.222 0.000 2.208 272 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 272 I C 2.377 178.588 176.117 0.157 0.000 1.097 272 I CA 1.460 62.870 61.300 0.184 0.000 1.363 272 I CB -0.611 37.466 38.000 0.128 0.000 1.051 272 I HN 0.710 nan 8.210 nan 0.000 0.413 273 T N -0.061 114.579 114.554 0.143 0.000 2.925 273 T HA 0.163 4.513 4.350 -0.000 0.000 0.245 273 T C 1.929 176.710 174.700 0.136 0.000 1.025 273 T CA 0.924 63.095 62.100 0.118 0.000 1.149 273 T CB -0.098 68.825 68.868 0.092 0.000 0.866 273 T HN 0.363 nan 8.240 nan 0.000 0.437 274 A N 1.272 124.190 122.820 0.164 0.000 2.072 274 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 274 A C 0.717 178.456 177.584 0.258 0.000 1.156 274 A CA 0.412 52.557 52.037 0.180 0.000 0.701 274 A CB -0.178 18.927 19.000 0.175 0.000 0.816 274 A HN 0.515 nan 8.150 nan 0.000 0.458 275 N N -1.079 117.825 118.700 0.339 0.000 2.862 275 N HA -0.113 4.627 4.740 -0.000 0.000 0.246 275 N C -0.579 175.408 175.510 0.796 0.000 1.111 275 N CA 0.807 54.174 53.050 0.528 0.000 0.688 275 N CB -1.873 36.805 38.487 0.319 0.000 1.018 275 N HN 0.572 nan 8.380 nan 0.000 0.556 276 I N 0.781 121.689 120.570 0.562 0.000 2.441 276 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 276 I C 0.773 177.078 176.117 0.314 0.000 1.049 276 I CA -0.575 61.005 61.300 0.467 0.000 1.381 276 I CB 0.791 38.970 38.000 0.299 0.000 1.409 276 I HN 0.008 nan 8.210 nan 0.000 0.523 277 L N 6.905 128.222 121.223 0.156 0.000 2.275 277 L HA 0.530 4.870 4.340 -0.000 0.000 0.288 277 L C 0.124 176.997 176.870 0.006 0.000 1.046 277 L CA -0.046 54.651 54.840 -0.238 0.000 0.805 277 L CB 1.187 42.853 42.059 -0.655 0.000 1.193 277 L HN 0.676 nan 8.230 nan 0.000 0.426 278 A N 5.562 128.345 122.820 -0.061 0.000 2.279 278 A HA 0.585 4.905 4.320 -0.000 0.000 0.306 278 A C -0.709 176.876 177.584 0.001 0.000 1.300 278 A CA -0.495 51.556 52.037 0.022 0.000 0.925 278 A CB 0.222 19.228 19.000 0.010 0.000 1.152 278 A HN 0.481 nan 8.150 nan 0.000 0.544 279 V N 3.919 123.896 119.914 0.104 0.000 2.304 279 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 279 V C 0.235 176.333 176.094 0.006 0.000 1.036 279 V CA -0.302 62.029 62.300 0.050 0.000 0.840 279 V CB 0.686 32.617 31.823 0.181 0.000 1.036 279 V HN 0.880 nan 8.190 nan 0.000 0.466 280 S N 3.455 119.153 115.700 -0.003 0.000 2.422 280 S HA 0.888 5.358 4.470 -0.000 0.000 0.298 280 S C 0.312 174.934 174.600 0.038 0.000 1.118 280 S CA -0.199 58.017 58.200 0.026 0.000 1.083 280 S CB 1.424 64.674 63.200 0.085 0.000 0.971 280 S HN 1.358 nan 8.310 nan 0.000 0.478 281 G N 0.491 109.291 108.800 0.001 0.000 2.350 281 G HA2 0.571 4.531 3.960 -0.000 0.000 0.304 281 G HA3 0.571 4.531 3.960 -0.000 0.000 0.304 281 G C 0.012 174.827 174.900 -0.141 0.000 1.421 281 G CA -0.028 45.113 45.100 0.068 0.000 0.934 281 G HN 1.727 nan 8.290 nan 0.000 0.632 282 G N 0.338 109.133 108.800 -0.009 0.000 3.597 282 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.256 282 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.256 282 G C 0.371 175.301 174.900 0.050 0.000 1.792 282 G CA 1.136 46.206 45.100 -0.050 0.000 1.219 282 G HN 1.919 nan 8.290 nan 0.000 0.577 283 D N 1.786 122.190 120.400 0.008 0.000 3.035 283 D HA 0.379 5.019 4.640 -0.000 0.000 0.290 283 D C 0.701 177.002 176.300 0.002 0.000 1.360 283 D CA -0.165 53.847 54.000 0.021 0.000 0.862 283 D CB -0.084 40.732 40.800 0.026 0.000 1.078 283 D HN 0.415 nan 8.370 nan 0.000 0.487 284 N N 0.299 118.999 118.700 -0.000 0.000 2.857 284 N HA -0.198 4.542 4.740 -0.000 0.000 0.242 284 N C -0.422 175.071 175.510 -0.029 0.000 0.983 284 N CA 1.063 54.096 53.050 -0.028 0.000 0.934 284 N CB -0.898 37.567 38.487 -0.037 0.000 1.115 284 N HN 0.468 nan 8.380 nan 0.000 0.593 285 K N 0.062 120.446 120.400 -0.027 0.000 2.098 285 K HA 0.652 4.972 4.320 -0.000 0.000 0.258 285 K C -0.421 176.154 176.600 -0.042 0.000 0.973 285 K CA -0.653 55.614 56.287 -0.033 0.000 0.898 285 K CB 2.116 34.599 32.500 -0.028 0.000 1.057 285 K HN -0.161 nan 8.250 nan 0.000 0.447 286 V N 1.835 121.727 119.914 -0.036 0.000 2.604 286 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 286 V C -0.462 175.617 176.094 -0.024 0.000 1.043 286 V CA -0.652 61.633 62.300 -0.025 0.000 0.888 286 V CB 2.116 33.928 31.823 -0.018 0.000 0.995 286 V HN 0.974 nan 8.190 nan 0.000 0.429 287 T N 3.489 118.051 114.554 0.015 0.000 2.932 287 T HA 0.781 5.130 4.350 -0.000 0.000 0.289 287 T C -0.746 173.941 174.700 -0.022 0.000 1.039 287 T CA -0.753 61.327 62.100 -0.034 0.000 1.024 287 T CB 1.844 70.736 68.868 0.040 0.000 1.090 287 T HN 0.335 nan 8.240 nan 0.000 0.496 288 L N 1.192 122.274 121.223 -0.236 0.000 2.346 288 L HA 0.668 5.008 4.340 -0.000 0.000 0.274 288 L C -1.418 175.278 176.870 -0.289 0.000 1.007 288 L CA -0.835 53.949 54.840 -0.094 0.000 0.818 288 L CB 1.786 43.816 42.059 -0.048 0.000 1.284 288 L HN 0.738 nan 8.230 nan 0.000 0.424 289 W N 2.266 123.609 121.300 0.072 0.000 2.998 289 W HA 0.577 5.237 4.660 -0.000 0.000 0.335 289 W C -0.460 176.295 176.519 0.394 0.000 1.110 289 W CA -0.622 56.835 57.345 0.186 0.000 1.230 289 W CB 1.735 31.252 29.460 0.095 0.000 1.405 289 W HN 0.206 nan 8.180 nan 0.000 0.493 290 K N 1.841 122.653 120.400 0.687 0.000 2.378 290 K HA 0.304 4.624 4.320 -0.000 0.000 0.252 290 K C -0.744 176.089 176.600 0.388 0.000 0.931 290 K CA -0.734 55.886 56.287 0.554 0.000 0.794 290 K CB 1.953 34.620 32.500 0.278 0.000 1.181 290 K HN 0.605 nan 8.250 nan 0.000 0.425 291 E N 2.691 122.798 120.200 -0.156 0.000 2.257 291 E HA 0.050 4.400 4.350 -0.000 0.000 0.278 291 E C -0.458 175.962 176.600 -0.301 0.000 1.049 291 E CA -0.356 55.551 56.400 -0.822 0.000 0.876 291 E CB 0.686 29.529 29.700 -1.427 0.000 1.035 291 E HN 0.618 nan 8.360 nan 0.000 0.419 292 S N 2.440 118.021 115.700 -0.198 0.000 2.589 292 S HA 0.003 4.473 4.470 -0.000 0.000 0.265 292 S C 1.175 175.716 174.600 -0.098 0.000 1.342 292 S CA -0.713 57.435 58.200 -0.086 0.000 1.005 292 S CB 1.438 64.619 63.200 -0.032 0.000 0.909 292 S HN 0.447 nan 8.310 nan 0.000 0.555 293 V N 1.026 120.909 119.914 -0.051 0.000 3.330 293 V HA -0.089 4.031 4.120 -0.000 0.000 0.273 293 V C 1.876 177.943 176.094 -0.046 0.000 1.179 293 V CA 2.028 64.302 62.300 -0.042 0.000 1.174 293 V CB -1.129 30.682 31.823 -0.020 0.000 0.794 293 V HN 0.941 nan 8.190 nan 0.000 0.527 294 D N -0.705 119.663 120.400 -0.053 0.000 2.366 294 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 294 D C 1.822 178.082 176.300 -0.067 0.000 1.022 294 D CA 1.128 55.101 54.000 -0.045 0.000 0.868 294 D CB 1.128 41.913 40.800 -0.025 0.000 0.953 294 D HN 0.411 nan 8.370 nan 0.000 0.514 295 G N 0.542 109.269 108.800 -0.121 0.000 2.284 295 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 295 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 295 G C 0.154 174.933 174.900 -0.202 0.000 1.009 295 G CA 0.091 45.097 45.100 -0.156 0.000 0.625 295 G HN 0.438 nan 8.290 nan 0.000 0.501 296 Q N -0.124 119.608 119.800 -0.115 0.000 2.245 296 Q HA 0.557 4.897 4.340 -0.000 0.000 0.256 296 Q C -0.435 175.558 176.000 -0.012 0.000 0.942 296 Q CA -0.913 54.873 55.803 -0.029 0.000 0.896 296 Q CB 1.367 30.146 28.738 0.069 0.000 1.272 296 Q HN 0.402 nan 8.270 nan 0.000 0.442 297 W N 1.151 122.530 121.300 0.132 0.000 2.129 297 W HA 0.447 5.107 4.660 -0.000 0.000 0.349 297 W C -0.254 176.427 176.519 0.270 0.000 1.279 297 W CA -0.201 57.271 57.345 0.210 0.000 1.306 297 W CB 0.586 30.169 29.460 0.205 0.000 1.140 297 W HN 0.264 nan 8.180 nan 0.000 0.613 298 V N 1.026 121.318 119.914 0.630 0.000 3.000 298 V HA 0.126 4.246 4.120 -0.000 0.000 0.300 298 V C -0.636 175.619 176.094 0.269 0.000 1.251 298 V CA -1.579 60.983 62.300 0.436 0.000 0.972 298 V CB 1.483 33.426 31.823 0.200 0.000 1.065 298 V HN 0.712 nan 8.190 nan 0.000 0.431 299 C N 4.253 123.407 119.300 -0.243 0.000 2.634 299 C HA 0.306 4.765 4.460 -0.000 0.000 0.418 299 C C 1.762 176.471 174.990 -0.468 0.000 1.373 299 C CA 0.227 58.643 59.018 -1.003 0.000 1.756 299 C CB -1.083 25.953 27.740 -1.174 0.000 2.589 299 C HN 0.785 nan 8.230 nan 0.000 0.602 300 I N 3.818 124.114 120.570 -0.456 0.000 3.616 300 I HA -0.014 4.156 4.170 -0.000 0.000 0.296 300 I C 2.413 178.405 176.117 -0.209 0.000 1.226 300 I CA 0.786 61.957 61.300 -0.214 0.000 1.394 300 I CB -0.580 37.370 38.000 -0.082 0.000 1.171 300 I HN 0.841 nan 8.210 nan 0.000 0.442 301 S N 0.876 116.402 115.700 -0.290 0.000 2.389 301 S HA -0.273 4.197 4.470 -0.000 0.000 0.231 301 S C 1.084 175.595 174.600 -0.148 0.000 1.052 301 S CA 1.289 59.372 58.200 -0.195 0.000 1.053 301 S CB -0.675 62.397 63.200 -0.214 0.000 0.886 301 S HN 0.550 nan 8.310 nan 0.000 0.456 302 D N 0.000 120.294 120.400 -0.177 0.000 6.856 302 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 302 D CA 0.000 53.927 54.000 -0.121 0.000 0.868 302 D CB 0.000 40.730 40.800 -0.117 0.000 0.688 302 D HN 0.000 nan 8.370 nan 0.000 0.683