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 1xkj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFGLFFLNF MNSKRSSDQV IEEMLDTAHY VDQLKFDTLA VYENHFSNNG DATA SEQUENCE VVGAPLTVAG FLLGMTKNAK VASLNHVITT HHPVRVAEEA CLLDQMSEGR DATA SEQUENCE FAFGFSDCEK SADMRFFNRP TDSQFQLFSE CHKIINDAFT TGYCHPNNDF DATA SEQUENCE YSFPKISVNP HAFTEGGPAQ FVNATSKEVV EWAAKLGLPL VFRWDDSNAQ DATA SEQUENCE RKEYAGLYHE VAQAHGVDVS QVRHKLTLLV NQNVDGEAAR AEARVYLEEF DATA SEQUENCE VRESYSNTDF EQKMGELLSE NAIGTYEEST QAARVAIECC GAADLLMSFE DATA SEQUENCE SMEDKAQQRA VIDVVNANIV KYHS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.188 55.300 -0.187 0.000 0.988 1 M CB 0.000 32.445 32.600 -0.258 0.000 1.302 2 K N 2.266 122.371 120.400 -0.491 0.000 2.203 2 K HA 0.806 5.126 4.320 -0.000 0.000 0.251 2 K C -1.805 174.373 176.600 -0.703 0.000 0.944 2 K CA -0.201 55.843 56.287 -0.405 0.000 0.829 2 K CB 1.716 34.111 32.500 -0.176 0.000 1.125 2 K HN 0.404 nan 8.250 nan 0.000 0.430 3 F N 0.078 119.999 119.950 -0.047 0.000 2.532 3 F HA 0.714 5.241 4.527 -0.000 0.000 0.321 3 F C 0.690 176.623 175.800 0.221 0.000 1.089 3 F CA -0.533 57.495 58.000 0.045 0.000 0.926 3 F CB 2.479 41.464 39.000 -0.026 0.000 1.168 3 F HN 0.590 nan 8.300 nan 0.000 0.459 4 G N 1.342 110.409 108.800 0.446 0.000 2.721 4 G HA2 0.723 4.683 3.960 -0.000 0.000 0.296 4 G HA3 0.723 4.683 3.960 -0.000 0.000 0.296 4 G C -2.370 172.688 174.900 0.263 0.000 1.383 4 G CA -0.744 44.583 45.100 0.379 0.000 0.788 4 G HN 0.422 nan 8.290 nan 0.000 0.500 5 L N -0.315 120.976 121.223 0.114 0.000 2.333 5 L HA 0.854 5.194 4.340 -0.000 0.000 0.263 5 L C -0.888 175.943 176.870 -0.064 0.000 1.014 5 L CA -0.738 54.069 54.840 -0.055 0.000 0.820 5 L CB 2.084 43.996 42.059 -0.246 0.000 1.352 5 L HN 0.659 nan 8.230 nan 0.000 0.421 6 F N -0.112 119.535 119.950 -0.506 0.000 2.599 6 F HA 0.764 5.291 4.527 -0.000 0.000 0.311 6 F C -1.582 173.741 175.800 -0.795 0.000 1.076 6 F CA -1.422 56.296 58.000 -0.471 0.000 0.937 6 F CB 1.140 40.024 39.000 -0.193 0.000 1.282 6 F HN 0.101 nan 8.300 nan 0.000 0.460 7 F N 3.552 123.520 119.950 0.030 0.000 2.402 7 F HA 0.510 5.037 4.527 -0.000 0.000 0.355 7 F C 0.628 176.423 175.800 -0.008 0.000 1.123 7 F CA -0.693 57.261 58.000 -0.078 0.000 1.021 7 F CB 1.719 40.737 39.000 0.029 0.000 1.160 7 F HN 0.544 nan 8.300 nan 0.000 0.451 8 L N 1.894 123.052 121.223 -0.109 0.000 2.162 8 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 8 L C 0.478 177.460 176.870 0.187 0.000 1.086 8 L CA 0.485 55.260 54.840 -0.109 0.000 0.778 8 L CB -0.390 41.197 42.059 -0.787 0.000 0.928 8 L HN 0.701 nan 8.230 nan 0.000 0.446 9 N N -0.374 118.420 118.700 0.156 0.000 2.714 9 N HA -0.205 4.535 4.740 -0.000 0.000 0.253 9 N C -0.725 175.001 175.510 0.359 0.000 1.024 9 N CA -0.186 53.006 53.050 0.236 0.000 0.726 9 N CB -0.771 37.846 38.487 0.216 0.000 0.908 9 N HN 0.042 nan 8.380 nan 0.000 0.542 10 F N 1.274 121.276 119.950 0.087 0.000 2.389 10 F HA 0.467 4.994 4.527 -0.000 0.000 0.337 10 F C 1.075 176.886 175.800 0.018 0.000 1.112 10 F CA -0.885 57.111 58.000 -0.006 0.000 1.192 10 F CB 0.812 39.640 39.000 -0.287 0.000 1.185 10 F HN 0.082 nan 8.300 nan 0.000 0.552 11 M N 1.912 121.616 119.600 0.174 0.000 2.691 11 M HA 0.669 5.149 4.480 -0.000 0.000 0.293 11 M C -1.502 174.835 176.300 0.063 0.000 1.259 11 M CA -0.618 54.750 55.300 0.114 0.000 0.827 11 M CB 3.059 35.713 32.600 0.090 0.000 1.753 11 M HN 0.602 nan 8.290 nan 0.000 0.465 12 N N -0.657 118.080 118.700 0.063 0.000 3.657 12 N HA 0.463 5.203 4.740 -0.000 0.000 0.320 12 N C -0.403 175.133 175.510 0.043 0.000 1.445 12 N CA -0.373 52.705 53.050 0.046 0.000 0.625 12 N CB 0.478 38.998 38.487 0.055 0.000 3.293 12 N HN 0.558 nan 8.380 nan 0.000 0.536 13 S N -1.686 114.039 115.700 0.042 0.000 2.502 13 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 13 S C 1.717 176.339 174.600 0.037 0.000 1.061 13 S CA 0.745 58.966 58.200 0.035 0.000 0.935 13 S CB -0.171 63.047 63.200 0.029 0.000 0.809 13 S HN 0.686 nan 8.310 nan 0.000 0.510 14 K N 1.314 121.740 120.400 0.045 0.000 2.444 14 K HA 0.293 4.613 4.320 -0.000 0.000 0.193 14 K C 0.636 177.265 176.600 0.049 0.000 1.024 14 K CA 0.177 56.490 56.287 0.044 0.000 1.077 14 K CB -0.116 32.413 32.500 0.047 0.000 0.833 14 K HN 0.239 nan 8.250 nan 0.000 0.517 15 R N 0.245 120.777 120.500 0.055 0.000 2.564 15 R HA 0.344 4.684 4.340 -0.000 0.000 0.284 15 R C -0.866 175.466 176.300 0.054 0.000 1.031 15 R CA -0.173 55.963 56.100 0.060 0.000 0.904 15 R CB 2.207 32.559 30.300 0.086 0.000 1.199 15 R HN 0.386 nan 8.270 nan 0.000 0.443 16 S N -0.013 115.714 115.700 0.045 0.000 2.747 16 S HA 0.241 4.711 4.470 -0.000 0.000 0.300 16 S C 1.090 175.715 174.600 0.043 0.000 1.121 16 S CA -0.427 57.797 58.200 0.040 0.000 0.995 16 S CB 1.712 64.929 63.200 0.028 0.000 1.113 16 S HN 0.642 nan 8.310 nan 0.000 0.547 17 S N -0.032 115.691 115.700 0.037 0.000 2.406 17 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 17 S C 0.842 175.452 174.600 0.017 0.000 1.020 17 S CA 1.215 59.436 58.200 0.035 0.000 0.965 17 S CB -1.012 62.208 63.200 0.033 0.000 0.798 17 S HN 0.729 nan 8.310 nan 0.000 0.488 18 D N 1.549 121.955 120.400 0.010 0.000 2.182 18 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 18 D C 2.083 178.380 176.300 -0.004 0.000 0.986 18 D CA 1.354 55.352 54.000 -0.004 0.000 0.847 18 D CB -0.232 40.566 40.800 -0.002 0.000 0.942 18 D HN 0.586 nan 8.370 nan 0.000 0.467 19 Q N 0.270 120.076 119.800 0.010 0.000 2.020 19 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 19 Q C 2.306 178.315 176.000 0.016 0.000 0.974 19 Q CA 1.430 57.241 55.803 0.013 0.000 0.829 19 Q CB 0.097 28.850 28.738 0.025 0.000 0.894 19 Q HN 0.345 nan 8.270 nan 0.000 0.433 20 V N -1.151 118.784 119.914 0.035 0.000 2.469 20 V HA -0.237 3.882 4.120 -0.000 0.000 0.251 20 V C 2.035 178.132 176.094 0.006 0.000 1.064 20 V CA 1.674 64.002 62.300 0.046 0.000 1.066 20 V CB -0.705 31.173 31.823 0.092 0.000 0.667 20 V HN 0.348 nan 8.190 nan 0.000 0.461 21 I N 0.389 120.948 120.570 -0.018 0.000 2.252 21 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 21 I C 2.727 178.791 176.117 -0.087 0.000 1.102 21 I CA 2.090 63.349 61.300 -0.069 0.000 1.385 21 I CB -0.311 37.641 38.000 -0.081 0.000 1.064 21 I HN 0.396 nan 8.210 nan 0.000 0.414 22 E N 1.202 121.367 120.200 -0.057 0.000 2.077 22 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 22 E C 1.968 178.542 176.600 -0.043 0.000 0.989 22 E CA 1.484 57.856 56.400 -0.048 0.000 0.800 22 E CB 0.031 29.714 29.700 -0.028 0.000 0.746 22 E HN 0.426 nan 8.360 nan 0.000 0.452 23 E N -0.324 119.856 120.200 -0.033 0.000 2.208 23 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 23 E C 1.977 178.546 176.600 -0.052 0.000 0.988 23 E CA 0.963 57.350 56.400 -0.021 0.000 0.828 23 E CB -0.133 29.572 29.700 0.008 0.000 0.763 23 E HN 0.421 nan 8.360 nan 0.000 0.478 24 M N 0.619 120.131 119.600 -0.147 0.000 2.156 24 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 24 M C 1.882 177.948 176.300 -0.389 0.000 1.067 24 M CA 1.347 56.377 55.300 -0.450 0.000 1.131 24 M CB 0.119 32.376 32.600 -0.573 0.000 1.368 24 M HN 0.077 nan 8.290 nan 0.000 0.416 25 L N 0.149 121.258 121.223 -0.190 0.000 2.141 25 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 25 L C 1.674 178.558 176.870 0.023 0.000 1.094 25 L CA 1.315 56.123 54.840 -0.055 0.000 0.763 25 L CB -0.899 41.165 42.059 0.008 0.000 0.908 25 L HN 0.330 nan 8.230 nan 0.000 0.437 26 D N -0.642 119.768 120.400 0.015 0.000 2.103 26 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 26 D C 2.165 178.539 176.300 0.123 0.000 0.978 26 D CA 1.354 55.400 54.000 0.077 0.000 0.829 26 D CB 0.095 40.916 40.800 0.034 0.000 0.981 26 D HN 0.092 nan 8.370 nan 0.000 0.464 27 T N -0.005 114.597 114.554 0.079 0.000 2.788 27 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 27 T C 1.964 176.775 174.700 0.186 0.000 1.044 27 T CA 1.285 63.470 62.100 0.142 0.000 1.139 27 T CB -0.380 68.608 68.868 0.200 0.000 0.867 27 T HN 0.174 nan 8.240 nan 0.000 0.454 28 A N 1.037 123.932 122.820 0.124 0.000 1.908 28 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 28 A C 2.036 179.710 177.584 0.150 0.000 1.181 28 A CA 2.294 54.416 52.037 0.142 0.000 0.627 28 A CB -0.916 18.111 19.000 0.045 0.000 0.818 28 A HN 0.661 nan 8.150 nan 0.000 0.445 29 H N -2.500 116.620 119.070 0.084 0.000 2.389 29 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 29 H C 1.813 177.209 175.328 0.114 0.000 1.081 29 H CA 2.025 58.123 56.048 0.083 0.000 1.345 29 H CB -0.367 29.439 29.762 0.073 0.000 1.393 29 H HN 0.540 nan 8.280 nan 0.000 0.520 30 Y N 0.114 120.360 120.300 -0.089 0.000 2.133 30 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 30 Y C 2.464 178.306 175.900 -0.096 0.000 1.134 30 Y CA 1.659 59.683 58.100 -0.127 0.000 1.133 30 Y CB -0.716 37.718 38.460 -0.044 0.000 0.987 30 Y HN 0.086 nan 8.280 nan 0.000 0.502 31 V N 1.049 120.941 119.914 -0.037 0.000 2.568 31 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 31 V C 1.951 178.033 176.094 -0.019 0.000 1.072 31 V CA 2.246 64.502 62.300 -0.072 0.000 1.084 31 V CB -0.845 30.937 31.823 -0.069 0.000 0.676 31 V HN 0.525 nan 8.190 nan 0.000 0.469 32 D N 0.391 120.769 120.400 -0.036 0.000 2.265 32 D HA -0.232 4.408 4.640 -0.000 0.000 0.208 32 D C 2.082 178.352 176.300 -0.049 0.000 0.977 32 D CA 1.396 55.390 54.000 -0.011 0.000 0.871 32 D CB 0.001 40.794 40.800 -0.011 0.000 0.925 32 D HN 0.695 nan 8.370 nan 0.000 0.485 33 Q N -0.595 119.123 119.800 -0.136 0.000 2.282 33 Q HA 0.138 4.478 4.340 -0.000 0.000 0.206 33 Q C 0.720 176.651 176.000 -0.115 0.000 0.878 33 Q CA -0.147 55.578 55.803 -0.129 0.000 0.944 33 Q CB 0.333 28.966 28.738 -0.175 0.000 1.100 33 Q HN 0.300 nan 8.270 nan 0.000 0.509 34 L N 0.662 121.835 121.223 -0.083 0.000 2.770 34 L HA 0.285 4.625 4.340 -0.000 0.000 0.229 34 L C 1.045 177.919 176.870 0.006 0.000 1.173 34 L CA -0.923 53.895 54.840 -0.036 0.000 0.871 34 L CB 0.274 42.363 42.059 0.049 0.000 1.682 34 L HN -0.102 nan 8.230 nan 0.000 0.523 35 K N 0.497 120.840 120.400 -0.095 0.000 2.504 35 K HA 0.206 4.526 4.320 -0.000 0.000 0.199 35 K C -0.536 175.973 176.600 -0.152 0.000 1.028 35 K CA 0.096 56.299 56.287 -0.139 0.000 1.164 35 K CB -0.584 31.804 32.500 -0.187 0.000 0.877 35 K HN 0.166 nan 8.250 nan 0.000 0.508 36 F N 0.770 120.747 119.950 0.045 0.000 2.427 36 F HA 0.008 4.535 4.527 -0.000 0.000 0.352 36 F C 1.752 177.601 175.800 0.081 0.000 1.100 36 F CA -0.406 57.651 58.000 0.095 0.000 1.191 36 F CB 0.850 39.913 39.000 0.104 0.000 1.128 36 F HN 0.042 nan 8.300 nan 0.000 0.533 37 D N 0.887 121.439 120.400 0.253 0.000 2.110 37 D HA -0.044 4.596 4.640 -0.000 0.000 0.202 37 D C 0.172 176.563 176.300 0.152 0.000 0.975 37 D CA 1.314 55.405 54.000 0.152 0.000 0.839 37 D CB 0.353 41.209 40.800 0.094 0.000 0.996 37 D HN 0.480 nan 8.370 nan 0.000 0.464 38 T N -0.313 114.346 114.554 0.175 0.000 2.906 38 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 38 T C -0.830 173.984 174.700 0.191 0.000 1.061 38 T CA -0.713 61.483 62.100 0.160 0.000 1.000 38 T CB 1.864 70.798 68.868 0.110 0.000 1.103 38 T HN -0.041 nan 8.240 nan 0.000 0.486 39 L N 2.017 123.370 121.223 0.217 0.000 2.333 39 L HA 0.810 5.150 4.340 -0.000 0.000 0.280 39 L C -0.199 176.856 176.870 0.308 0.000 1.004 39 L CA -0.963 54.043 54.840 0.277 0.000 0.820 39 L CB 1.557 43.826 42.059 0.350 0.000 1.247 39 L HN 0.751 nan 8.230 nan 0.000 0.416 40 A N 3.504 126.510 122.820 0.310 0.000 2.365 40 A HA 0.840 5.160 4.320 -0.000 0.000 0.318 40 A C -0.851 176.988 177.584 0.425 0.000 1.091 40 A CA -0.529 51.714 52.037 0.344 0.000 0.763 40 A CB 1.811 20.985 19.000 0.291 0.000 1.248 40 A HN 0.377 nan 8.150 nan 0.000 0.442 41 V N 2.425 122.580 119.914 0.402 0.000 2.417 41 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 41 V C -0.602 175.728 176.094 0.394 0.000 1.024 41 V CA -0.529 62.015 62.300 0.406 0.000 0.861 41 V CB 1.035 33.044 31.823 0.311 0.000 0.985 41 V HN 0.815 nan 8.190 nan 0.000 0.436 42 Y N 3.836 124.301 120.300 0.274 0.000 2.299 42 Y HA 0.493 5.043 4.550 -0.000 0.000 0.326 42 Y C 0.268 176.283 175.900 0.191 0.000 1.164 42 Y CA -0.528 57.722 58.100 0.250 0.000 1.234 42 Y CB 1.095 39.733 38.460 0.296 0.000 1.219 42 Y HN 0.787 nan 8.280 nan 0.000 0.497 43 E N 4.563 124.563 120.200 -0.333 0.000 2.183 43 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 43 E C -1.692 174.496 176.600 -0.687 0.000 0.919 43 E CA -0.771 55.403 56.400 -0.377 0.000 0.781 43 E CB 1.120 30.753 29.700 -0.111 0.000 1.140 43 E HN 0.770 nan 8.360 nan 0.000 0.402 44 N N 1.448 119.826 118.700 -0.537 0.000 2.710 44 N HA 0.287 5.027 4.740 -0.000 0.000 0.257 44 N C -2.037 173.124 175.510 -0.583 0.000 1.327 44 N CA -0.472 52.325 53.050 -0.422 0.000 0.861 44 N CB 1.325 39.694 38.487 -0.196 0.000 1.532 44 N HN 0.472 nan 8.380 nan 0.000 0.499 45 H N 1.635 120.512 119.070 -0.322 0.000 2.768 45 H HA 0.361 4.917 4.556 -0.000 0.000 0.371 45 H C -0.284 174.683 175.328 -0.602 0.000 1.151 45 H CA -0.365 55.264 56.048 -0.700 0.000 1.165 45 H CB 0.857 29.849 29.762 -1.283 0.000 1.722 45 H HN 0.658 nan 8.280 nan 0.000 0.543 46 F N 0.073 120.072 119.950 0.082 0.000 2.970 46 F HA -0.231 4.295 4.527 -0.000 0.000 0.251 46 F C 0.576 176.377 175.800 0.002 0.000 0.993 46 F CA 0.908 58.912 58.000 0.006 0.000 0.869 46 F CB -2.229 36.724 39.000 -0.078 0.000 0.762 46 F HN 0.368 nan 8.300 nan 0.000 0.817 47 S N -1.493 114.266 115.700 0.098 0.000 2.588 47 S HA 0.612 5.082 4.470 -0.000 0.000 0.269 47 S C 0.536 175.151 174.600 0.024 0.000 1.157 47 S CA -0.626 57.607 58.200 0.056 0.000 0.824 47 S CB 1.441 64.665 63.200 0.039 0.000 1.126 47 S HN -0.002 nan 8.310 nan 0.000 0.464 48 N N 1.667 120.364 118.700 -0.006 0.000 2.354 48 N HA 0.102 4.842 4.740 -0.000 0.000 0.179 48 N C 0.053 175.507 175.510 -0.094 0.000 1.021 48 N CA 0.590 53.625 53.050 -0.026 0.000 0.887 48 N CB -0.422 38.041 38.487 -0.039 0.000 0.974 48 N HN 0.544 nan 8.380 nan 0.000 0.437 49 N N 0.925 119.506 118.700 -0.198 0.000 3.111 49 N HA 0.237 4.977 4.740 -0.000 0.000 0.302 49 N C -0.117 175.390 175.510 -0.006 0.000 1.317 49 N CA 0.246 52.964 53.050 -0.552 0.000 1.151 49 N CB -0.012 38.160 38.487 -0.526 0.000 1.456 49 N HN 0.161 nan 8.380 nan 0.000 0.547 50 G N -1.159 107.775 108.800 0.223 0.000 2.486 50 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.220 50 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.220 50 G C 0.217 175.195 174.900 0.130 0.000 1.313 50 G CA -0.805 44.508 45.100 0.354 0.000 1.187 50 G HN 0.091 nan 8.290 nan 0.000 0.599 51 V N 1.506 121.504 119.914 0.140 0.000 3.406 51 V HA 0.063 4.183 4.120 -0.000 0.000 0.263 51 V C 1.414 177.512 176.094 0.007 0.000 1.172 51 V CA 0.964 63.301 62.300 0.062 0.000 1.140 51 V CB 0.618 32.491 31.823 0.083 0.000 0.784 51 V HN 0.603 nan 8.190 nan 0.000 0.467 52 V N 1.150 121.068 119.914 0.007 0.000 2.368 52 V HA 0.446 4.566 4.120 -0.000 0.000 0.266 52 V C 1.360 177.348 176.094 -0.177 0.000 1.045 52 V CA 0.659 62.937 62.300 -0.038 0.000 0.899 52 V CB 0.700 32.541 31.823 0.031 0.000 1.006 52 V HN 0.334 nan 8.190 nan 0.000 0.470 53 G N 3.503 112.181 108.800 -0.203 0.000 2.887 53 G HA2 0.376 4.336 3.960 -0.000 0.000 0.211 53 G HA3 0.376 4.336 3.960 -0.000 0.000 0.211 53 G C 0.548 175.388 174.900 -0.100 0.000 1.152 53 G CA 0.678 45.523 45.100 -0.424 0.000 0.769 53 G HN 0.852 nan 8.290 nan 0.000 0.541 54 A N 1.231 124.042 122.820 -0.016 0.000 2.893 54 A HA 0.659 4.979 4.320 -0.000 0.000 0.333 54 A C -1.316 176.260 177.584 -0.014 0.000 1.152 54 A CA -1.107 50.948 52.037 0.030 0.000 0.782 54 A CB 1.383 20.416 19.000 0.055 0.000 1.108 54 A HN 0.030 nan 8.150 nan 0.000 0.469 55 P HA -0.133 nan 4.420 nan 0.000 0.221 55 P C 1.265 178.563 177.300 -0.003 0.000 1.150 55 P CA 0.790 63.904 63.100 0.024 0.000 0.800 55 P CB 0.209 31.958 31.700 0.082 0.000 0.787 56 L N -0.993 120.152 121.223 -0.130 0.000 2.313 56 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 56 L C 2.403 179.205 176.870 -0.113 0.000 1.119 56 L CA 1.309 56.059 54.840 -0.149 0.000 0.809 56 L CB -1.464 40.444 42.059 -0.252 0.000 0.933 56 L HN 0.007 nan 8.230 nan 0.000 0.449 57 T N -0.128 114.390 114.554 -0.061 0.000 2.770 57 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 57 T C 2.096 176.807 174.700 0.019 0.000 1.039 57 T CA 1.025 63.111 62.100 -0.022 0.000 1.142 57 T CB -0.054 68.812 68.868 -0.003 0.000 0.868 57 T HN 0.043 nan 8.240 nan 0.000 0.435 58 V N 1.952 121.883 119.914 0.027 0.000 2.343 58 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 58 V C 2.918 179.085 176.094 0.121 0.000 1.051 58 V CA 1.654 63.993 62.300 0.066 0.000 1.036 58 V CB -1.250 30.607 31.823 0.056 0.000 0.654 58 V HN 0.513 nan 8.190 nan 0.000 0.451 59 A N 0.633 123.512 122.820 0.099 0.000 1.940 59 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 59 A C 2.399 180.015 177.584 0.053 0.000 1.176 59 A CA 2.027 54.137 52.037 0.123 0.000 0.631 59 A CB -1.155 17.941 19.000 0.159 0.000 0.814 59 A HN 0.544 nan 8.150 nan 0.000 0.446 60 G N -1.507 107.288 108.800 -0.007 0.000 2.402 60 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 60 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 60 G C 1.433 176.354 174.900 0.036 0.000 1.162 60 G CA 1.044 46.126 45.100 -0.029 0.000 0.777 60 G HN 0.458 nan 8.290 nan 0.000 0.539 61 F N 1.286 121.215 119.950 -0.035 0.000 2.051 61 F HA 0.004 4.531 4.527 -0.000 0.000 0.296 61 F C 2.589 178.384 175.800 -0.009 0.000 1.122 61 F CA 1.299 59.285 58.000 -0.025 0.000 1.201 61 F CB -0.300 38.685 39.000 -0.025 0.000 0.978 61 F HN 0.012 nan 8.300 nan 0.000 0.472 62 L N -0.190 121.155 121.223 0.203 0.000 2.043 62 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 62 L C 2.487 179.378 176.870 0.034 0.000 1.075 62 L CA 1.369 56.282 54.840 0.121 0.000 0.752 62 L CB -0.900 41.256 42.059 0.162 0.000 0.891 62 L HN 0.265 nan 8.230 nan 0.000 0.432 63 L N -0.596 120.644 121.223 0.028 0.000 2.141 63 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 63 L C 2.540 179.374 176.870 -0.060 0.000 1.094 63 L CA 1.131 55.975 54.840 0.008 0.000 0.763 63 L CB -0.731 41.337 42.059 0.014 0.000 0.908 63 L HN 0.295 nan 8.230 nan 0.000 0.437 64 G N -0.069 108.650 108.800 -0.134 0.000 2.511 64 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 64 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 64 G C 1.531 176.313 174.900 -0.196 0.000 1.133 64 G CA 0.605 45.597 45.100 -0.180 0.000 0.792 64 G HN 0.448 nan 8.290 nan 0.000 0.539 65 M N 0.856 120.322 119.600 -0.224 0.000 2.382 65 M HA 0.254 4.734 4.480 -0.000 0.000 0.247 65 M C 0.477 176.764 176.300 -0.022 0.000 1.104 65 M CA 0.379 55.584 55.300 -0.158 0.000 1.030 65 M CB 0.327 32.788 32.600 -0.233 0.000 1.424 65 M HN 0.037 nan 8.290 nan 0.000 0.486 66 T N -1.259 113.292 114.554 -0.006 0.000 2.952 66 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 66 T C 0.213 174.924 174.700 0.018 0.000 1.024 66 T CA -0.795 61.327 62.100 0.036 0.000 1.029 66 T CB 2.656 71.560 68.868 0.060 0.000 1.094 66 T HN 0.282 nan 8.240 nan 0.000 0.515 67 K N -0.417 119.996 120.400 0.022 0.000 2.511 67 K HA 0.278 4.598 4.320 -0.000 0.000 0.206 67 K C 1.448 178.059 176.600 0.018 0.000 1.333 67 K CA -0.199 56.095 56.287 0.012 0.000 0.957 67 K CB 0.503 33.008 32.500 0.007 0.000 1.172 67 K HN 0.417 nan 8.250 nan 0.000 0.547 68 N N 0.465 119.182 118.700 0.027 0.000 2.510 68 N HA 0.109 4.849 4.740 -0.000 0.000 0.186 68 N C 0.278 175.822 175.510 0.056 0.000 1.051 68 N CA 0.210 53.280 53.050 0.034 0.000 0.877 68 N CB 0.520 39.021 38.487 0.024 0.000 1.183 68 N HN 0.008 nan 8.380 nan 0.000 0.443 69 A N 1.502 124.367 122.820 0.075 0.000 2.304 69 A HA 0.394 4.714 4.320 -0.000 0.000 0.271 69 A C 0.146 177.796 177.584 0.110 0.000 1.091 69 A CA -0.206 51.894 52.037 0.105 0.000 0.812 69 A CB 0.587 19.668 19.000 0.134 0.000 1.056 69 A HN 0.055 nan 8.150 nan 0.000 0.489 70 K N 0.106 120.579 120.400 0.121 0.000 2.118 70 K HA 0.552 4.872 4.320 -0.000 0.000 0.267 70 K C -1.071 175.632 176.600 0.173 0.000 0.991 70 K CA -0.400 55.965 56.287 0.130 0.000 0.916 70 K CB 1.599 34.165 32.500 0.110 0.000 1.041 70 K HN 0.368 nan 8.250 nan 0.000 0.455 71 V N 1.544 121.588 119.914 0.216 0.000 2.555 71 V HA 0.705 4.825 4.120 -0.000 0.000 0.302 71 V C -0.615 175.676 176.094 0.329 0.000 1.038 71 V CA -0.791 61.676 62.300 0.278 0.000 0.887 71 V CB 1.495 33.486 31.823 0.281 0.000 0.991 71 V HN 0.938 nan 8.190 nan 0.000 0.434 72 A N 2.890 125.897 122.820 0.311 0.000 2.515 72 A HA 0.885 5.204 4.320 -0.000 0.000 0.296 72 A C -0.202 177.584 177.584 0.337 0.000 1.094 72 A CA -0.538 51.651 52.037 0.253 0.000 0.718 72 A CB 1.938 21.096 19.000 0.263 0.000 1.307 72 A HN 1.025 nan 8.150 nan 0.000 0.408 73 S N 0.600 116.489 115.700 0.315 0.000 2.513 73 S HA 0.405 4.875 4.470 -0.000 0.000 0.276 73 S C 0.559 175.255 174.600 0.161 0.000 1.254 73 S CA -0.446 57.928 58.200 0.290 0.000 1.053 73 S CB 1.124 64.535 63.200 0.351 0.000 0.958 73 S HN 1.105 nan 8.310 nan 0.000 0.491 74 L N 2.169 123.525 121.223 0.220 0.000 2.209 74 L HA 0.232 4.572 4.340 -0.000 0.000 0.207 74 L C 0.694 177.629 176.870 0.109 0.000 1.094 74 L CA 1.311 56.278 54.840 0.212 0.000 0.790 74 L CB -0.342 41.891 42.059 0.289 0.000 0.932 74 L HN 0.985 nan 8.230 nan 0.000 0.447 75 N N -1.742 117.043 118.700 0.141 0.000 2.604 75 N HA -0.016 4.724 4.740 -0.000 0.000 0.284 75 N C -0.688 174.914 175.510 0.153 0.000 1.716 75 N CA -0.480 52.635 53.050 0.108 0.000 0.859 75 N CB -1.082 37.513 38.487 0.179 0.000 1.403 75 N HN 0.141 nan 8.380 nan 0.000 0.501 76 H N 0.993 120.092 119.070 0.050 0.000 3.091 76 H HA 0.164 4.720 4.556 -0.000 0.000 0.289 76 H C -0.282 175.121 175.328 0.125 0.000 0.995 76 H CA 0.127 56.236 56.048 0.103 0.000 1.461 76 H CB 0.529 30.402 29.762 0.186 0.000 1.510 76 H HN 0.051 nan 8.280 nan 0.000 0.546 77 V N 9.107 128.982 119.914 -0.064 0.000 2.403 77 V HA -0.047 4.073 4.120 -0.000 0.000 0.265 77 V C 1.902 177.889 176.094 -0.178 0.000 1.034 77 V CA 0.530 62.800 62.300 -0.050 0.000 1.036 77 V CB -0.689 31.152 31.823 0.030 0.000 1.032 77 V HN 0.855 nan 8.190 nan 0.000 0.478 78 I N 1.514 122.050 120.570 -0.056 0.000 3.030 78 I HA -0.006 4.163 4.170 -0.000 0.000 0.270 78 I C 1.894 178.025 176.117 0.022 0.000 1.211 78 I CA 0.828 62.084 61.300 -0.073 0.000 1.479 78 I CB -0.362 37.598 38.000 -0.067 0.000 1.105 78 I HN 0.492 nan 8.210 nan 0.000 0.447 79 T N 1.525 116.126 114.554 0.079 0.000 2.759 79 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 79 T C 1.679 176.378 174.700 -0.002 0.000 1.042 79 T CA 2.238 64.367 62.100 0.048 0.000 1.140 79 T CB -0.609 68.299 68.868 0.067 0.000 0.864 79 T HN 0.671 nan 8.240 nan 0.000 0.455 80 T N -0.460 114.073 114.554 -0.036 0.000 3.235 80 T HA 0.165 4.515 4.350 -0.000 0.000 0.251 80 T C 0.241 174.741 174.700 -0.333 0.000 1.060 80 T CA -0.338 61.660 62.100 -0.170 0.000 0.949 80 T CB -0.140 68.530 68.868 -0.330 0.000 1.020 80 T HN 0.381 nan 8.240 nan 0.000 0.564 81 H N 0.128 119.121 119.070 -0.129 0.000 2.834 81 H HA 0.322 4.878 4.556 -0.000 0.000 0.369 81 H C -0.867 174.468 175.328 0.012 0.000 1.174 81 H CA -0.765 55.243 56.048 -0.066 0.000 1.165 81 H CB 1.633 31.356 29.762 -0.065 0.000 1.820 81 H HN 0.181 nan 8.280 nan 0.000 0.558 82 H N 4.070 123.214 119.070 0.123 0.000 2.742 82 H HA 0.059 4.615 4.556 -0.000 0.000 0.302 82 H C -1.775 173.518 175.328 -0.059 0.000 1.069 82 H CA -2.053 54.008 56.048 0.021 0.000 1.446 82 H CB 1.409 31.182 29.762 0.019 0.000 1.462 82 H HN 0.366 nan 8.280 nan 0.000 0.499 83 P HA -0.159 nan 4.420 nan 0.000 0.219 83 P C 1.480 178.790 177.300 0.018 0.000 1.146 83 P CA 0.618 63.681 63.100 -0.062 0.000 0.808 83 P CB 0.512 32.072 31.700 -0.235 0.000 0.779 84 V N 1.051 121.079 119.914 0.190 0.000 2.453 84 V HA -0.162 3.957 4.120 -0.000 0.000 0.247 84 V C 3.031 179.089 176.094 -0.061 0.000 1.048 84 V CA 1.599 63.898 62.300 -0.003 0.000 1.049 84 V CB -1.100 30.632 31.823 -0.152 0.000 0.672 84 V HN 0.133 nan 8.190 nan 0.000 0.457 85 R N 0.379 120.858 120.500 -0.035 0.000 2.075 85 R HA -0.118 4.221 4.340 -0.000 0.000 0.232 85 R C 2.148 178.444 176.300 -0.006 0.000 1.126 85 R CA 1.865 57.953 56.100 -0.021 0.000 0.963 85 R CB -0.430 29.898 30.300 0.046 0.000 0.858 85 R HN 0.396 nan 8.270 nan 0.000 0.435 86 V N 1.678 121.595 119.914 0.005 0.000 2.343 86 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 86 V C 2.714 178.764 176.094 -0.073 0.000 1.051 86 V CA 1.883 64.170 62.300 -0.022 0.000 1.036 86 V CB -0.925 30.899 31.823 0.002 0.000 0.654 86 V HN 0.528 nan 8.190 nan 0.000 0.451 87 A N -0.503 122.262 122.820 -0.091 0.000 1.933 87 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 87 A C 2.205 179.810 177.584 0.034 0.000 1.175 87 A CA 1.848 53.857 52.037 -0.047 0.000 0.628 87 A CB -0.458 18.468 19.000 -0.124 0.000 0.814 87 A HN 0.612 nan 8.150 nan 0.000 0.444 88 E N -0.506 119.684 120.200 -0.017 0.000 2.077 88 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 88 E C 2.054 178.630 176.600 -0.039 0.000 0.989 88 E CA 1.243 57.630 56.400 -0.023 0.000 0.800 88 E CB -0.111 29.562 29.700 -0.045 0.000 0.746 88 E HN 0.720 nan 8.360 nan 0.000 0.452 89 E N 0.285 120.449 120.200 -0.060 0.000 2.028 89 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 89 E C 2.117 178.622 176.600 -0.158 0.000 0.988 89 E CA 0.806 57.142 56.400 -0.106 0.000 0.799 89 E CB -0.088 29.544 29.700 -0.113 0.000 0.755 89 E HN 0.185 nan 8.360 nan 0.000 0.447 90 A N 0.752 123.493 122.820 -0.131 0.000 1.908 90 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 90 A C 2.422 179.963 177.584 -0.072 0.000 1.181 90 A CA 1.327 53.293 52.037 -0.118 0.000 0.627 90 A CB -0.879 18.078 19.000 -0.071 0.000 0.818 90 A HN 0.379 nan 8.150 nan 0.000 0.445 91 C N -1.188 118.106 119.300 -0.010 0.000 2.432 91 C HA -0.012 4.448 4.460 -0.000 0.000 0.280 91 C C 2.473 177.443 174.990 -0.033 0.000 1.353 91 C CA 0.814 59.825 59.018 -0.010 0.000 1.766 91 C CB -1.270 26.502 27.740 0.054 0.000 1.924 91 C HN 0.566 nan 8.230 nan 0.000 0.509 92 L N 0.399 121.579 121.223 -0.071 0.000 2.027 92 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 92 L C 2.346 179.140 176.870 -0.126 0.000 1.074 92 L CA 1.684 56.472 54.840 -0.087 0.000 0.745 92 L CB -1.193 40.808 42.059 -0.097 0.000 0.898 92 L HN 0.310 nan 8.230 nan 0.000 0.433 93 L N -0.807 120.287 121.223 -0.215 0.000 2.083 93 L HA -0.244 4.096 4.340 -0.000 0.000 0.209 93 L C 2.218 179.016 176.870 -0.120 0.000 1.083 93 L CA 1.522 56.191 54.840 -0.284 0.000 0.752 93 L CB -0.523 41.084 42.059 -0.753 0.000 0.899 93 L HN 0.287 nan 8.230 nan 0.000 0.433 94 D N -0.890 119.491 120.400 -0.033 0.000 2.117 94 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 94 D C 2.300 178.563 176.300 -0.062 0.000 0.982 94 D CA 1.089 55.111 54.000 0.038 0.000 0.828 94 D CB 0.195 41.032 40.800 0.061 0.000 0.967 94 D HN 0.161 nan 8.370 nan 0.000 0.464 95 Q N -0.428 119.347 119.800 -0.042 0.000 2.020 95 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 95 Q C 2.472 178.350 176.000 -0.204 0.000 0.974 95 Q CA 0.916 56.674 55.803 -0.075 0.000 0.829 95 Q CB -0.361 28.390 28.738 0.022 0.000 0.894 95 Q HN 0.448 nan 8.270 nan 0.000 0.433 96 M N 0.674 120.190 119.600 -0.141 0.000 2.108 96 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 96 M C 2.178 178.375 176.300 -0.171 0.000 1.066 96 M CA 1.925 57.142 55.300 -0.139 0.000 1.107 96 M CB -0.356 32.178 32.600 -0.110 0.000 1.356 96 M HN 0.136 nan 8.290 nan 0.000 0.406 97 S N -0.900 114.697 115.700 -0.171 0.000 2.593 97 S HA 0.044 4.514 4.470 -0.000 0.000 0.217 97 S C 0.309 174.766 174.600 -0.239 0.000 0.966 97 S CA -0.055 58.056 58.200 -0.147 0.000 0.914 97 S CB -0.344 62.825 63.200 -0.052 0.000 0.776 97 S HN 0.534 nan 8.310 nan 0.000 0.523 98 E N 0.430 120.338 120.200 -0.487 0.000 2.271 98 E HA -0.173 4.177 4.350 -0.000 0.000 0.223 98 E C 0.667 176.993 176.600 -0.457 0.000 1.223 98 E CA 0.256 56.126 56.400 -0.883 0.000 0.704 98 E CB -2.021 27.354 29.700 -0.543 0.000 1.194 98 E HN 1.033 nan 8.360 nan 0.000 0.375 99 G N 0.082 108.735 108.800 -0.245 0.000 2.136 99 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.242 99 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.242 99 G C 0.601 175.539 174.900 0.064 0.000 0.989 99 G CA 0.488 45.614 45.100 0.043 0.000 0.682 99 G HN 0.398 nan 8.290 nan 0.000 0.522 100 R N -1.136 119.395 120.500 0.052 0.000 2.317 100 R HA 0.311 4.651 4.340 -0.000 0.000 0.208 100 R C 0.628 177.033 176.300 0.174 0.000 0.914 100 R CA -0.092 56.064 56.100 0.092 0.000 1.060 100 R CB 0.211 30.551 30.300 0.066 0.000 1.015 100 R HN 0.360 nan 8.270 nan 0.000 0.498 101 F N 0.999 120.972 119.950 0.038 0.000 2.404 101 F HA 0.542 5.069 4.527 -0.000 0.000 0.339 101 F C -0.554 175.320 175.800 0.123 0.000 1.105 101 F CA -1.667 56.377 58.000 0.074 0.000 1.087 101 F CB 0.968 39.987 39.000 0.032 0.000 1.143 101 F HN -0.164 nan 8.300 nan 0.000 0.491 102 A N 5.938 128.353 122.820 -0.676 0.000 2.343 102 A HA 0.544 4.864 4.320 -0.000 0.000 0.316 102 A C -1.739 175.434 177.584 -0.685 0.000 1.104 102 A CA -0.506 51.278 52.037 -0.421 0.000 0.768 102 A CB 0.376 19.407 19.000 0.052 0.000 1.213 102 A HN 0.660 nan 8.150 nan 0.000 0.456 103 F N 3.371 122.975 119.950 -0.577 0.000 2.451 103 F HA 0.507 5.034 4.527 -0.000 0.000 0.356 103 F C 0.826 176.402 175.800 -0.374 0.000 1.178 103 F CA -1.124 56.674 58.000 -0.336 0.000 1.210 103 F CB 0.283 39.312 39.000 0.048 0.000 1.504 103 F HN 0.563 nan 8.300 nan 0.000 0.598 104 G N 6.121 114.415 108.800 -0.843 0.000 2.339 104 G HA2 0.430 4.390 3.960 -0.000 0.000 0.287 104 G HA3 0.430 4.390 3.960 -0.000 0.000 0.287 104 G C -1.055 173.398 174.900 -0.745 0.000 1.163 104 G CA -0.358 43.821 45.100 -1.535 0.000 0.872 104 G HN 0.576 nan 8.290 nan 0.000 0.464 105 F N 0.882 120.372 119.950 -0.765 0.000 2.679 105 F HA 0.903 5.430 4.527 -0.000 0.000 0.341 105 F C -0.114 175.582 175.800 -0.173 0.000 1.095 105 F CA -1.551 56.160 58.000 -0.480 0.000 1.004 105 F CB 1.976 40.589 39.000 -0.646 0.000 1.388 105 F HN 0.590 nan 8.300 nan 0.000 0.505 106 S N -0.275 115.557 115.700 0.220 0.000 2.615 106 S HA 0.368 4.838 4.470 -0.000 0.000 0.269 106 S C -2.021 172.679 174.600 0.166 0.000 1.161 106 S CA -0.687 57.573 58.200 0.101 0.000 0.817 106 S CB 1.494 64.700 63.200 0.010 0.000 1.131 106 S HN 0.954 nan 8.310 nan 0.000 0.467 107 D N 0.357 120.655 120.400 -0.170 0.000 2.387 107 D HA 0.337 4.977 4.640 -0.000 0.000 0.251 107 D C -0.487 175.726 176.300 -0.146 0.000 1.141 107 D CA -0.324 53.424 54.000 -0.419 0.000 0.987 107 D CB 1.440 41.785 40.800 -0.758 0.000 1.116 107 D HN 0.550 nan 8.370 nan 0.000 0.491 108 C N 2.870 122.104 119.300 -0.109 0.000 2.281 108 C HA 0.261 4.721 4.460 -0.000 0.000 0.336 108 C C 1.486 176.455 174.990 -0.036 0.000 1.217 108 C CA -0.330 58.671 59.018 -0.028 0.000 1.730 108 C CB -1.435 26.312 27.740 0.012 0.000 2.338 108 C HN 0.591 nan 8.230 nan 0.000 0.521 109 E N 3.179 123.368 120.200 -0.018 0.000 2.112 109 E HA -0.045 4.304 4.350 -0.000 0.000 0.190 109 E C 0.186 176.783 176.600 -0.005 0.000 0.979 109 E CA 0.652 57.041 56.400 -0.018 0.000 0.814 109 E CB 0.189 29.885 29.700 -0.008 0.000 0.762 109 E HN 0.623 nan 8.360 nan 0.000 0.460 110 K N 1.290 121.702 120.400 0.020 0.000 2.234 110 K HA 0.252 4.572 4.320 -0.000 0.000 0.277 110 K C 0.373 177.000 176.600 0.045 0.000 1.038 110 K CA -0.212 56.092 56.287 0.027 0.000 0.888 110 K CB 1.578 34.103 32.500 0.041 0.000 1.091 110 K HN -0.104 nan 8.250 nan 0.000 0.467 111 S N 1.856 117.576 115.700 0.033 0.000 2.419 111 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 111 S C 1.803 176.440 174.600 0.062 0.000 1.016 111 S CA 1.302 59.527 58.200 0.042 0.000 0.974 111 S CB -0.037 63.179 63.200 0.026 0.000 0.786 111 S HN 0.769 nan 8.310 nan 0.000 0.492 112 A N 1.792 124.649 122.820 0.062 0.000 1.969 112 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 112 A C 1.768 179.431 177.584 0.130 0.000 1.169 112 A CA 1.468 53.552 52.037 0.079 0.000 0.635 112 A CB -0.412 18.626 19.000 0.063 0.000 0.810 112 A HN 0.327 nan 8.150 nan 0.000 0.445 113 D N -0.751 119.737 120.400 0.146 0.000 2.194 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 113 D C 1.980 178.457 176.300 0.295 0.000 0.964 113 D CA 0.761 54.899 54.000 0.230 0.000 0.846 113 D CB -0.216 40.717 40.800 0.221 0.000 0.962 113 D HN 0.255 nan 8.370 nan 0.000 0.490 114 M N 0.371 120.086 119.600 0.193 0.000 2.086 114 M HA -0.086 4.394 4.480 -0.000 0.000 0.261 114 M C 2.174 178.568 176.300 0.157 0.000 1.067 114 M CA 1.247 56.651 55.300 0.172 0.000 1.116 114 M CB -0.775 31.885 32.600 0.100 0.000 1.348 114 M HN -0.011 nan 8.290 nan 0.000 0.407 115 R N -1.056 119.510 120.500 0.110 0.000 2.081 115 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 115 R C 2.162 178.471 176.300 0.015 0.000 1.131 115 R CA 1.443 57.575 56.100 0.054 0.000 0.960 115 R CB -0.621 29.696 30.300 0.029 0.000 0.856 115 R HN 0.225 nan 8.270 nan 0.000 0.436 116 F N 0.279 120.153 119.950 -0.126 0.000 2.154 116 F HA -0.201 4.326 4.527 -0.000 0.000 0.301 116 F C 1.223 176.765 175.800 -0.431 0.000 1.087 116 F CA 1.536 59.338 58.000 -0.330 0.000 1.274 116 F CB 0.011 38.729 39.000 -0.470 0.000 1.009 116 F HN -0.100 nan 8.300 nan 0.000 0.485 117 F N 0.504 120.574 119.950 0.201 0.000 2.660 117 F HA 0.210 4.737 4.527 -0.000 0.000 0.302 117 F C 0.667 176.482 175.800 0.024 0.000 1.103 117 F CA -0.220 57.842 58.000 0.103 0.000 1.340 117 F CB -0.760 38.299 39.000 0.100 0.000 1.048 117 F HN -0.069 nan 8.300 nan 0.000 0.551 118 N N 0.898 119.662 118.700 0.106 0.000 2.747 118 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 118 N C -0.471 175.086 175.510 0.078 0.000 1.107 118 N CA 0.417 53.504 53.050 0.061 0.000 0.707 118 N CB -0.844 37.664 38.487 0.035 0.000 1.054 118 N HN 0.158 nan 8.380 nan 0.000 0.555 119 R N 0.669 121.229 120.500 0.099 0.000 2.486 119 R HA 0.462 4.802 4.340 -0.000 0.000 0.286 119 R C -2.043 174.296 176.300 0.065 0.000 0.999 119 R CA -1.802 54.342 56.100 0.073 0.000 0.993 119 R CB 0.110 30.451 30.300 0.068 0.000 1.084 119 R HN 0.021 nan 8.270 nan 0.000 0.487 120 P HA 0.080 nan 4.420 nan 0.000 0.279 120 P C 0.138 177.480 177.300 0.070 0.000 1.318 120 P CA -0.069 63.078 63.100 0.079 0.000 0.819 120 P CB 0.410 32.187 31.700 0.128 0.000 0.927 121 T N 1.482 116.070 114.554 0.057 0.000 2.620 121 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 121 T C 1.175 175.906 174.700 0.051 0.000 1.044 121 T CA 1.741 63.871 62.100 0.050 0.000 1.161 121 T CB -0.534 68.359 68.868 0.041 0.000 0.862 121 T HN 0.433 nan 8.240 nan 0.000 0.438 122 D N 1.003 121.437 120.400 0.056 0.000 2.269 122 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 122 D C 1.806 178.158 176.300 0.087 0.000 0.963 122 D CA 0.719 54.756 54.000 0.061 0.000 0.864 122 D CB -0.129 40.702 40.800 0.052 0.000 0.936 122 D HN 0.358 nan 8.370 nan 0.000 0.505 123 S N 0.728 116.493 115.700 0.109 0.000 2.605 123 S HA -0.031 4.439 4.470 -0.000 0.000 0.217 123 S C 1.673 176.324 174.600 0.084 0.000 0.958 123 S CA -0.251 58.043 58.200 0.156 0.000 0.919 123 S CB 0.655 64.027 63.200 0.286 0.000 0.780 123 S HN 0.158 nan 8.310 nan 0.000 0.507 124 Q N 1.442 121.276 119.800 0.058 0.000 2.045 124 Q HA -0.257 4.083 4.340 -0.000 0.000 0.215 124 Q C 1.628 177.642 176.000 0.023 0.000 1.026 124 Q CA 1.965 57.783 55.803 0.025 0.000 0.885 124 Q CB -0.533 28.228 28.738 0.039 0.000 0.984 124 Q HN 0.590 nan 8.270 nan 0.000 0.414 125 F N 1.037 120.955 119.950 -0.054 0.000 2.234 125 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 125 F C 2.302 178.100 175.800 -0.002 0.000 1.087 125 F CA 1.660 59.625 58.000 -0.058 0.000 1.340 125 F CB -0.033 38.920 39.000 -0.079 0.000 1.031 125 F HN 0.213 nan 8.300 nan 0.000 0.500 126 Q N -0.303 119.452 119.800 -0.075 0.000 2.123 126 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 126 Q C 2.065 177.895 176.000 -0.283 0.000 0.966 126 Q CA 1.401 57.156 55.803 -0.081 0.000 0.845 126 Q CB -0.577 28.298 28.738 0.229 0.000 0.907 126 Q HN 0.438 nan 8.270 nan 0.000 0.439 127 L N -0.055 120.848 121.223 -0.535 0.000 2.083 127 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 127 L C 1.893 178.489 176.870 -0.458 0.000 1.083 127 L CA 1.563 55.834 54.840 -0.948 0.000 0.752 127 L CB -0.607 40.957 42.059 -0.825 0.000 0.899 127 L HN 0.239 nan 8.230 nan 0.000 0.433 128 F N 0.313 119.971 119.950 -0.487 0.000 2.102 128 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 128 F C 2.589 178.101 175.800 -0.479 0.000 1.105 128 F CA 1.847 59.574 58.000 -0.455 0.000 1.239 128 F CB -0.690 37.996 39.000 -0.522 0.000 0.991 128 F HN 0.272 nan 8.300 nan 0.000 0.474 129 S N -0.889 114.391 115.700 -0.699 0.000 2.489 129 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 129 S C 1.685 176.161 174.600 -0.207 0.000 0.995 129 S CA 0.681 58.553 58.200 -0.546 0.000 0.934 129 S CB -0.371 62.601 63.200 -0.380 0.000 0.771 129 S HN 0.422 nan 8.310 nan 0.000 0.522 130 E N 1.136 121.217 120.200 -0.198 0.000 2.122 130 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 130 E C 2.209 178.752 176.600 -0.095 0.000 0.977 130 E CA 0.629 56.996 56.400 -0.054 0.000 0.820 130 E CB -0.716 29.034 29.700 0.083 0.000 0.770 130 E HN 0.550 nan 8.360 nan 0.000 0.462 131 C N 0.679 119.872 119.300 -0.179 0.000 2.413 131 C HA -0.135 4.325 4.460 -0.000 0.000 0.276 131 C C 2.670 177.507 174.990 -0.256 0.000 1.236 131 C CA 0.819 59.716 59.018 -0.202 0.000 1.735 131 C CB -1.262 26.352 27.740 -0.209 0.000 2.031 131 C HN 0.540 nan 8.230 nan 0.000 0.474 132 H N 1.496 120.321 119.070 -0.409 0.000 2.387 132 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 132 H C 2.307 177.507 175.328 -0.214 0.000 1.099 132 H CA 2.334 58.156 56.048 -0.377 0.000 1.315 132 H CB 0.027 29.559 29.762 -0.384 0.000 1.380 132 H HN 0.518 nan 8.280 nan 0.000 0.513 133 K N 1.240 121.529 120.400 -0.185 0.000 2.211 133 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 133 K C 2.322 178.791 176.600 -0.219 0.000 1.050 133 K CA 1.145 57.332 56.287 -0.166 0.000 0.945 133 K CB -0.608 31.875 32.500 -0.029 0.000 0.732 133 K HN 0.435 nan 8.250 nan 0.000 0.451 134 I N -0.098 120.341 120.570 -0.219 0.000 2.286 134 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 134 I C 2.381 178.334 176.117 -0.274 0.000 1.104 134 I CA 0.979 62.166 61.300 -0.188 0.000 1.397 134 I CB -0.099 37.807 38.000 -0.156 0.000 1.072 134 I HN 0.203 nan 8.210 nan 0.000 0.417 135 I N 0.788 121.106 120.570 -0.421 0.000 2.202 135 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 135 I C 2.235 177.830 176.117 -0.870 0.000 1.091 135 I CA 1.573 62.482 61.300 -0.650 0.000 1.368 135 I CB -0.438 37.152 38.000 -0.683 0.000 1.058 135 I HN 0.262 nan 8.210 nan 0.000 0.410 136 N N 0.775 119.044 118.700 -0.718 0.000 2.223 136 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 136 N C 1.425 176.818 175.510 -0.195 0.000 1.016 136 N CA 1.293 54.075 53.050 -0.447 0.000 0.863 136 N CB 0.016 38.269 38.487 -0.390 0.000 0.983 136 N HN 0.176 nan 8.380 nan 0.000 0.429 137 D N -0.258 120.029 120.400 -0.188 0.000 2.084 137 D HA -0.070 4.570 4.640 -0.000 0.000 0.194 137 D C 1.824 178.105 176.300 -0.032 0.000 0.990 137 D CA 1.372 55.330 54.000 -0.069 0.000 0.826 137 D CB -0.562 40.209 40.800 -0.049 0.000 0.971 137 D HN 0.364 nan 8.370 nan 0.000 0.453 138 A N 0.370 123.141 122.820 -0.082 0.000 1.908 138 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 138 A C 2.042 179.700 177.584 0.123 0.000 1.181 138 A CA 1.026 53.053 52.037 -0.017 0.000 0.627 138 A CB -0.865 18.099 19.000 -0.060 0.000 0.818 138 A HN 0.118 nan 8.150 nan 0.000 0.445 139 F N 1.070 120.980 119.950 -0.066 0.000 2.046 139 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 139 F C 3.075 178.849 175.800 -0.043 0.000 1.123 139 F CA 1.754 59.726 58.000 -0.046 0.000 1.199 139 F CB -1.548 37.435 39.000 -0.029 0.000 0.972 139 F HN 0.438 nan 8.300 nan 0.000 0.474 140 T N -3.563 111.101 114.554 0.185 0.000 2.904 140 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 140 T C 1.660 176.380 174.700 0.033 0.000 1.059 140 T CA 1.720 63.871 62.100 0.086 0.000 1.137 140 T CB -0.662 68.249 68.868 0.072 0.000 0.879 140 T HN 0.350 nan 8.240 nan 0.000 0.467 141 T N -3.431 111.137 114.554 0.024 0.000 2.964 141 T HA 0.524 4.874 4.350 -0.000 0.000 0.249 141 T C 1.916 176.572 174.700 -0.074 0.000 1.000 141 T CA 0.824 62.938 62.100 0.024 0.000 0.992 141 T CB 0.020 68.950 68.868 0.103 0.000 1.087 141 T HN 0.968 nan 8.240 nan 0.000 0.489 142 G N 0.469 109.164 108.800 -0.175 0.000 2.175 142 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 142 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 142 G C -0.206 174.392 174.900 -0.502 0.000 0.982 142 G CA 0.177 44.973 45.100 -0.506 0.000 0.641 142 G HN 0.644 nan 8.290 nan 0.000 0.527 143 Y N -0.212 120.067 120.300 -0.035 0.000 2.576 143 Y HA 0.661 5.211 4.550 -0.000 0.000 0.346 143 Y C 0.722 176.646 175.900 0.040 0.000 1.018 143 Y CA -0.621 57.495 58.100 0.027 0.000 1.050 143 Y CB 1.975 40.446 38.460 0.019 0.000 1.280 143 Y HN 0.780 nan 8.280 nan 0.000 0.474 144 C N -0.022 119.428 119.300 0.250 0.000 2.888 144 C HA 0.762 5.222 4.460 -0.000 0.000 0.308 144 C C -1.207 173.939 174.990 0.260 0.000 1.213 144 C CA -0.636 58.500 59.018 0.196 0.000 1.461 144 C CB 1.463 29.283 27.740 0.134 0.000 1.934 144 C HN 0.998 nan 8.230 nan 0.000 0.474 145 H N 2.454 121.520 119.070 -0.006 0.000 2.661 145 H HA 0.536 5.092 4.556 -0.000 0.000 0.243 145 H C -2.701 172.497 175.328 -0.217 0.000 1.410 145 H CA -1.103 54.888 56.048 -0.096 0.000 1.509 145 H CB 0.817 30.566 29.762 -0.022 0.000 1.761 145 H HN 0.827 nan 8.280 nan 0.000 0.576 146 P HA 0.289 nan 4.420 nan 0.000 0.277 146 P C -0.532 176.545 177.300 -0.371 0.000 1.240 146 P CA -0.454 62.430 63.100 -0.361 0.000 0.798 146 P CB 1.570 33.062 31.700 -0.346 0.000 0.979 147 N N 1.214 119.768 118.700 -0.244 0.000 2.710 147 N HA 0.193 4.933 4.740 -0.000 0.000 0.244 147 N C -1.213 174.229 175.510 -0.113 0.000 1.321 147 N CA -0.477 52.459 53.050 -0.190 0.000 0.758 147 N CB 0.064 38.411 38.487 -0.232 0.000 1.284 147 N HN 0.542 nan 8.380 nan 0.000 0.530 148 N N -1.073 117.579 118.700 -0.079 0.000 3.316 148 N HA 0.400 5.140 4.740 -0.000 0.000 0.300 148 N C -0.329 175.098 175.510 -0.138 0.000 1.567 148 N CA -0.692 52.314 53.050 -0.073 0.000 0.821 148 N CB 0.462 38.950 38.487 0.002 0.000 1.748 148 N HN -0.216 nan 8.380 nan 0.000 0.603 149 D N -0.904 119.330 120.400 -0.276 0.000 2.219 149 D HA 0.016 4.656 4.640 -0.000 0.000 0.205 149 D C 0.715 176.673 176.300 -0.571 0.000 0.970 149 D CA 1.347 55.057 54.000 -0.484 0.000 0.851 149 D CB -0.222 40.141 40.800 -0.727 0.000 0.943 149 D HN 0.412 nan 8.370 nan 0.000 0.488 150 F N -1.195 118.659 119.950 -0.160 0.000 2.317 150 F HA 0.157 4.684 4.527 -0.000 0.000 0.290 150 F C 0.339 175.791 175.800 -0.580 0.000 1.075 150 F CA 0.241 58.021 58.000 -0.367 0.000 1.380 150 F CB -0.091 38.690 39.000 -0.365 0.000 1.093 150 F HN -0.187 nan 8.300 nan 0.000 0.524 151 Y N -0.917 119.462 120.300 0.131 0.000 2.406 151 Y HA 0.550 5.100 4.550 -0.000 0.000 0.340 151 Y C -0.272 175.589 175.900 -0.065 0.000 0.975 151 Y CA -1.385 56.761 58.100 0.077 0.000 1.056 151 Y CB 2.177 40.687 38.460 0.084 0.000 1.210 151 Y HN -0.328 nan 8.280 nan 0.000 0.448 152 S N 4.680 120.466 115.700 0.143 0.000 2.706 152 S HA 0.772 5.242 4.470 -0.000 0.000 0.270 152 S C -1.629 173.079 174.600 0.179 0.000 1.163 152 S CA -0.548 57.650 58.200 -0.004 0.000 1.042 152 S CB -0.157 63.046 63.200 0.006 0.000 1.079 152 S HN 0.527 nan 8.310 nan 0.000 0.474 153 F N 2.672 122.731 119.950 0.182 0.000 2.686 153 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 153 F C -2.835 173.108 175.800 0.239 0.000 1.128 153 F CA -2.122 55.984 58.000 0.176 0.000 0.946 153 F CB 0.171 39.270 39.000 0.165 0.000 1.336 153 F HN 0.269 nan 8.300 nan 0.000 0.457 154 P HA 0.084 nan 4.420 nan 0.000 0.274 154 P C -1.105 176.226 177.300 0.051 0.000 1.260 154 P CA -0.489 62.721 63.100 0.184 0.000 0.793 154 P CB 0.932 32.692 31.700 0.101 0.000 1.048 155 K N 0.883 120.986 120.400 -0.495 0.000 2.416 155 K HA 0.206 4.526 4.320 -0.000 0.000 0.283 155 K C 0.146 176.777 176.600 0.051 0.000 1.037 155 K CA -0.118 55.992 56.287 -0.295 0.000 0.995 155 K CB -0.469 31.774 32.500 -0.428 0.000 0.938 155 K HN 0.413 nan 8.250 nan 0.000 0.475 156 I N -0.471 120.220 120.570 0.202 0.000 2.892 156 I HA 0.373 4.542 4.170 -0.000 0.000 0.306 156 I C -0.483 175.768 176.117 0.224 0.000 1.078 156 I CA -0.971 60.441 61.300 0.187 0.000 1.032 156 I CB 2.100 40.167 38.000 0.112 0.000 1.229 156 I HN 0.340 nan 8.210 nan 0.000 0.435 157 S N 2.685 118.453 115.700 0.114 0.000 2.499 157 S HA 0.551 5.021 4.470 -0.000 0.000 0.279 157 S C -0.479 174.072 174.600 -0.082 0.000 1.219 157 S CA -0.469 57.656 58.200 -0.125 0.000 1.062 157 S CB 1.022 64.160 63.200 -0.102 0.000 0.978 157 S HN 0.445 nan 8.310 nan 0.000 0.489 158 V N 7.001 126.857 119.914 -0.097 0.000 2.294 158 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 158 V C -0.201 175.900 176.094 0.011 0.000 1.027 158 V CA -0.984 61.297 62.300 -0.031 0.000 0.823 158 V CB 0.573 32.390 31.823 -0.010 0.000 1.030 158 V HN 0.776 nan 8.190 nan 0.000 0.457 159 N N 6.374 125.051 118.700 -0.038 0.000 2.498 159 N HA 0.515 5.254 4.740 -0.000 0.000 0.287 159 N C -2.302 173.185 175.510 -0.039 0.000 1.097 159 N CA -1.088 51.922 53.050 -0.066 0.000 0.973 159 N CB 1.814 40.229 38.487 -0.119 0.000 1.153 159 N HN 0.391 nan 8.380 nan 0.000 0.472 160 P HA 0.260 nan 4.420 nan 0.000 0.281 160 P C -0.585 176.750 177.300 0.059 0.000 1.264 160 P CA -0.253 62.817 63.100 -0.049 0.000 0.824 160 P CB 1.140 32.822 31.700 -0.030 0.000 1.092 161 H N -0.615 118.435 119.070 -0.034 0.000 2.690 161 H HA 0.310 4.866 4.556 -0.000 0.000 0.365 161 H C 0.723 176.052 175.328 0.001 0.000 1.142 161 H CA -0.840 55.189 56.048 -0.030 0.000 1.417 161 H CB 0.684 30.419 29.762 -0.045 0.000 1.446 161 H HN 0.546 nan 8.280 nan 0.000 0.599 162 A N 2.343 125.234 122.820 0.118 0.000 2.507 162 A HA -0.064 4.256 4.320 -0.000 0.000 0.235 162 A C 0.657 178.291 177.584 0.084 0.000 1.070 162 A CA 0.008 52.074 52.037 0.049 0.000 0.768 162 A CB -0.062 18.906 19.000 -0.053 0.000 1.011 162 A HN 0.811 nan 8.150 nan 0.000 0.502 163 F N 1.398 121.330 119.950 -0.031 0.000 2.220 163 F HA 0.082 4.608 4.527 -0.000 0.000 0.290 163 F C 1.407 177.197 175.800 -0.017 0.000 1.080 163 F CA 1.453 59.445 58.000 -0.013 0.000 1.318 163 F CB -0.113 38.880 39.000 -0.012 0.000 1.063 163 F HN 0.457 nan 8.300 nan 0.000 0.498 164 T N 1.775 116.422 114.554 0.154 0.000 2.851 164 T HA 0.061 4.411 4.350 -0.000 0.000 0.298 164 T C -0.411 174.269 174.700 -0.034 0.000 0.977 164 T CA -0.339 61.795 62.100 0.057 0.000 1.126 164 T CB 0.980 69.901 68.868 0.089 0.000 0.916 164 T HN 0.051 nan 8.240 nan 0.000 0.529 165 E N 1.620 121.791 120.200 -0.049 0.000 2.406 165 E HA 0.345 4.695 4.350 -0.000 0.000 0.258 165 E C 1.222 177.816 176.600 -0.009 0.000 1.043 165 E CA 1.224 57.602 56.400 -0.037 0.000 0.929 165 E CB -0.441 29.239 29.700 -0.033 0.000 0.969 165 E HN 0.902 nan 8.360 nan 0.000 0.462 166 G N 2.832 111.632 108.800 -0.001 0.000 2.141 166 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.231 166 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.231 166 G C 0.604 175.511 174.900 0.012 0.000 0.984 166 G CA -0.059 45.063 45.100 0.037 0.000 0.660 166 G HN 1.373 nan 8.290 nan 0.000 0.525 167 G N -0.689 108.038 108.800 -0.122 0.000 2.814 167 G HA2 0.245 4.205 3.960 -0.000 0.000 0.677 167 G HA3 0.245 4.205 3.960 -0.000 0.000 0.677 167 G C -1.424 173.276 174.900 -0.334 0.000 1.429 167 G CA 0.065 44.873 45.100 -0.486 0.000 0.868 167 G HN 0.992 nan 8.290 nan 0.000 0.553 168 P HA 0.426 nan 4.420 nan 0.000 0.269 168 P C 0.475 177.773 177.300 -0.003 0.000 1.217 168 P CA 0.665 63.686 63.100 -0.133 0.000 0.783 168 P CB 0.356 31.995 31.700 -0.103 0.000 0.898 169 A N 2.487 125.342 122.820 0.059 0.000 2.511 169 A HA 0.106 4.426 4.320 -0.000 0.000 0.242 169 A C 0.380 178.114 177.584 0.251 0.000 1.069 169 A CA 0.195 52.320 52.037 0.147 0.000 0.763 169 A CB -0.418 18.660 19.000 0.130 0.000 1.001 169 A HN 0.540 nan 8.150 nan 0.000 0.498 170 Q N -0.099 119.899 119.800 0.329 0.000 2.351 170 Q HA 0.764 5.104 4.340 -0.000 0.000 0.273 170 Q C -1.167 175.052 176.000 0.365 0.000 1.077 170 Q CA -0.452 55.581 55.803 0.382 0.000 0.843 170 Q CB 2.337 31.413 28.738 0.563 0.000 1.367 170 Q HN 0.801 nan 8.270 nan 0.000 0.449 171 F N -2.243 117.700 119.950 -0.012 0.000 2.678 171 F HA 0.741 5.268 4.527 -0.000 0.000 0.308 171 F C -1.765 173.732 175.800 -0.506 0.000 1.118 171 F CA -1.206 56.682 58.000 -0.187 0.000 0.959 171 F CB 0.840 39.760 39.000 -0.134 0.000 1.305 171 F HN 0.347 nan 8.300 nan 0.000 0.443 172 V N 1.855 121.576 119.914 -0.321 0.000 2.823 172 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 172 V C -0.943 174.975 176.094 -0.295 0.000 1.072 172 V CA -0.791 61.165 62.300 -0.573 0.000 0.937 172 V CB 2.081 33.582 31.823 -0.535 0.000 1.013 172 V HN 0.920 nan 8.190 nan 0.000 0.430 173 N N 3.853 122.388 118.700 -0.276 0.000 2.497 173 N HA 0.282 5.022 4.740 -0.000 0.000 0.268 173 N C 0.020 175.374 175.510 -0.261 0.000 1.171 173 N CA 0.367 53.297 53.050 -0.201 0.000 0.948 173 N CB 1.596 40.015 38.487 -0.114 0.000 1.069 173 N HN 0.887 nan 8.380 nan 0.000 0.460 174 A N 2.353 124.973 122.820 -0.334 0.000 2.915 174 A HA 0.129 4.449 4.320 -0.000 0.000 0.292 174 A C 1.283 178.634 177.584 -0.389 0.000 1.632 174 A CA -0.388 51.350 52.037 -0.498 0.000 1.337 174 A CB -0.599 18.040 19.000 -0.603 0.000 1.111 174 A HN 0.740 nan 8.150 nan 0.000 0.569 175 T N -1.807 112.567 114.554 -0.300 0.000 3.014 175 T HA 0.311 4.661 4.350 -0.000 0.000 0.250 175 T C 0.697 175.351 174.700 -0.077 0.000 1.060 175 T CA 0.613 62.638 62.100 -0.126 0.000 1.040 175 T CB -0.284 68.522 68.868 -0.103 0.000 0.971 175 T HN 1.178 nan 8.240 nan 0.000 0.497 176 S N -0.594 114.977 115.700 -0.215 0.000 2.615 176 S HA 0.481 4.951 4.470 -0.000 0.000 0.269 176 S C 0.129 174.650 174.600 -0.131 0.000 1.161 176 S CA -1.105 57.046 58.200 -0.082 0.000 0.817 176 S CB 1.910 65.038 63.200 -0.119 0.000 1.131 176 S HN 0.022 nan 8.310 nan 0.000 0.467 177 K N 0.468 120.892 120.400 0.039 0.000 2.097 177 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 177 K C 1.553 178.108 176.600 -0.074 0.000 1.050 177 K CA 1.592 57.911 56.287 0.053 0.000 0.938 177 K CB -0.287 32.262 32.500 0.082 0.000 0.718 177 K HN 0.603 nan 8.250 nan 0.000 0.442 178 E N 0.662 120.745 120.200 -0.196 0.000 2.038 178 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 178 E C 1.962 178.384 176.600 -0.297 0.000 1.000 178 E CA 1.123 57.278 56.400 -0.408 0.000 0.803 178 E CB -0.174 29.058 29.700 -0.781 0.000 0.750 178 E HN -0.020 nan 8.360 nan 0.000 0.448 179 V N -0.139 119.652 119.914 -0.204 0.000 2.427 179 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 179 V C 2.185 178.386 176.094 0.179 0.000 1.051 179 V CA 1.315 63.645 62.300 0.050 0.000 1.048 179 V CB -0.287 31.457 31.823 -0.132 0.000 0.666 179 V HN 0.150 nan 8.190 nan 0.000 0.456 180 V N 0.078 119.988 119.914 -0.007 0.000 2.343 180 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 180 V C 2.412 178.592 176.094 0.143 0.000 1.051 180 V CA 2.388 64.713 62.300 0.041 0.000 1.036 180 V CB -0.553 31.240 31.823 -0.050 0.000 0.654 180 V HN 0.707 nan 8.190 nan 0.000 0.451 181 E N -1.026 119.234 120.200 0.100 0.000 2.107 181 E HA -0.270 4.080 4.350 -0.000 0.000 0.191 181 E C 2.054 178.714 176.600 0.099 0.000 0.982 181 E CA 1.422 57.856 56.400 0.058 0.000 0.809 181 E CB -0.246 29.478 29.700 0.040 0.000 0.756 181 E HN 0.692 nan 8.360 nan 0.000 0.459 182 W N 1.296 122.619 121.300 0.037 0.000 2.355 182 W HA -0.139 4.521 4.660 -0.000 0.000 0.309 182 W C 2.162 178.727 176.519 0.076 0.000 1.206 182 W CA 2.420 59.843 57.345 0.131 0.000 1.284 182 W CB -0.497 29.194 29.460 0.386 0.000 1.145 182 W HN 0.161 nan 8.180 nan 0.000 0.502 183 A N 0.780 123.733 122.820 0.223 0.000 1.902 183 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 183 A C 2.118 179.667 177.584 -0.057 0.000 1.181 183 A CA 2.526 54.567 52.037 0.007 0.000 0.623 183 A CB -1.555 17.590 19.000 0.241 0.000 0.818 183 A HN 0.450 nan 8.150 nan 0.000 0.443 184 A N 0.068 122.807 122.820 -0.135 0.000 1.908 184 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 184 A C 2.043 179.392 177.584 -0.390 0.000 1.181 184 A CA 1.910 53.601 52.037 -0.577 0.000 0.627 184 A CB -0.451 18.112 19.000 -0.727 0.000 0.818 184 A HN 0.551 nan 8.150 nan 0.000 0.445 185 K N -0.573 119.619 120.400 -0.347 0.000 2.362 185 K HA 0.100 4.420 4.320 -0.000 0.000 0.200 185 K C 1.292 177.728 176.600 -0.273 0.000 1.046 185 K CA 0.825 56.887 56.287 -0.374 0.000 0.952 185 K CB -0.149 32.092 32.500 -0.432 0.000 0.753 185 K HN 0.466 nan 8.250 nan 0.000 0.466 186 L N -0.996 120.047 121.223 -0.300 0.000 2.590 186 L HA 0.181 4.521 4.340 -0.000 0.000 0.227 186 L C 0.839 177.636 176.870 -0.120 0.000 1.099 186 L CA 0.135 54.824 54.840 -0.252 0.000 0.872 186 L CB 0.376 42.165 42.059 -0.450 0.000 1.088 186 L HN 0.379 nan 8.230 nan 0.000 0.479 187 G N 1.394 110.148 108.800 -0.076 0.000 2.182 187 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 187 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 187 G C -0.075 174.885 174.900 0.101 0.000 1.042 187 G CA -0.166 44.954 45.100 0.034 0.000 0.775 187 G HN 0.187 nan 8.290 nan 0.000 0.501 188 L N 1.302 122.595 121.223 0.117 0.000 2.307 188 L HA 0.495 4.835 4.340 -0.000 0.000 0.282 188 L C -1.532 175.460 176.870 0.202 0.000 1.051 188 L CA -2.289 52.628 54.840 0.128 0.000 0.804 188 L CB 1.682 43.766 42.059 0.040 0.000 1.197 188 L HN -0.014 nan 8.230 nan 0.000 0.431 189 P HA 0.258 nan 4.420 nan 0.000 0.278 189 P C -0.965 176.358 177.300 0.039 0.000 1.238 189 P CA -0.316 62.867 63.100 0.138 0.000 0.794 189 P CB 1.215 32.939 31.700 0.040 0.000 0.955 190 L N 1.653 122.791 121.223 -0.142 0.000 2.358 190 L HA 0.602 4.942 4.340 -0.000 0.000 0.268 190 L C 0.369 176.939 176.870 -0.500 0.000 1.032 190 L CA -1.157 53.370 54.840 -0.522 0.000 0.805 190 L CB 1.688 43.048 42.059 -1.165 0.000 1.253 190 L HN 0.109 nan 8.230 nan 0.000 0.452 191 V N 1.642 121.287 119.914 -0.448 0.000 2.407 191 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 191 V C -0.830 175.023 176.094 -0.401 0.000 1.018 191 V CA -0.323 61.792 62.300 -0.308 0.000 0.842 191 V CB 1.118 32.938 31.823 -0.005 0.000 0.996 191 V HN 0.392 nan 8.190 nan 0.000 0.426 192 F N 6.191 126.078 119.950 -0.106 0.000 2.427 192 F HA 0.566 5.093 4.527 -0.000 0.000 0.352 192 F C 1.135 176.904 175.800 -0.051 0.000 1.100 192 F CA -0.343 57.619 58.000 -0.064 0.000 1.191 192 F CB 0.846 39.811 39.000 -0.058 0.000 1.128 192 F HN 0.370 nan 8.300 nan 0.000 0.533 193 R N 4.096 124.673 120.500 0.128 0.000 2.490 193 R HA 0.027 4.367 4.340 -0.000 0.000 0.280 193 R C 1.077 177.355 176.300 -0.038 0.000 1.077 193 R CA -0.422 55.676 56.100 -0.002 0.000 1.065 193 R CB 0.648 30.899 30.300 -0.082 0.000 1.003 193 R HN 0.901 nan 8.270 nan 0.000 0.470 194 W N 3.327 124.613 121.300 -0.024 0.000 2.425 194 W HA -0.112 4.548 4.660 -0.000 0.000 0.277 194 W C 0.193 176.710 176.519 -0.002 0.000 1.231 194 W CA 0.940 58.272 57.345 -0.021 0.000 1.248 194 W CB -0.347 29.104 29.460 -0.015 0.000 1.117 194 W HN 0.573 nan 8.180 nan 0.000 0.568 195 D N 0.105 119.918 120.400 -0.978 0.000 2.325 195 D HA 0.010 4.650 4.640 -0.000 0.000 0.225 195 D C -0.503 175.572 176.300 -0.377 0.000 1.096 195 D CA 0.088 53.583 54.000 -0.841 0.000 0.844 195 D CB -0.365 39.704 40.800 -1.219 0.000 0.925 195 D HN -0.067 nan 8.370 nan 0.000 0.513 196 D N 0.484 120.758 120.400 -0.211 0.000 2.272 196 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 196 D C 0.290 176.519 176.300 -0.117 0.000 0.990 196 D CA -0.445 53.486 54.000 -0.115 0.000 0.931 196 D CB 2.006 42.799 40.800 -0.012 0.000 1.195 196 D HN 0.059 nan 8.370 nan 0.000 0.477 197 S N 0.621 116.248 115.700 -0.123 0.000 2.614 197 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 197 S C 1.058 175.590 174.600 -0.114 0.000 1.303 197 S CA -0.544 57.588 58.200 -0.114 0.000 1.000 197 S CB 0.826 63.958 63.200 -0.113 0.000 0.935 197 S HN 0.303 nan 8.310 nan 0.000 0.551 198 N N 1.193 119.830 118.700 -0.105 0.000 2.188 198 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 198 N C 1.981 177.408 175.510 -0.137 0.000 1.018 198 N CA 1.475 54.454 53.050 -0.120 0.000 0.858 198 N CB -1.175 37.252 38.487 -0.100 0.000 0.989 198 N HN 0.813 nan 8.380 nan 0.000 0.426 199 A N 0.822 123.568 122.820 -0.123 0.000 1.908 199 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 199 A C 2.261 179.744 177.584 -0.168 0.000 1.181 199 A CA 1.716 53.679 52.037 -0.124 0.000 0.627 199 A CB -0.588 18.351 19.000 -0.102 0.000 0.818 199 A HN 0.296 nan 8.150 nan 0.000 0.445 200 Q N -0.295 119.382 119.800 -0.205 0.000 2.049 200 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 200 Q C 2.191 177.946 176.000 -0.409 0.000 0.971 200 Q CA 1.707 57.305 55.803 -0.342 0.000 0.833 200 Q CB -0.208 28.344 28.738 -0.311 0.000 0.896 200 Q HN 0.645 nan 8.270 nan 0.000 0.434 201 R N -0.073 120.288 120.500 -0.233 0.000 2.120 201 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 201 R C 2.269 178.415 176.300 -0.257 0.000 1.123 201 R CA 1.531 57.525 56.100 -0.176 0.000 0.975 201 R CB -0.201 29.937 30.300 -0.270 0.000 0.866 201 R HN 0.171 nan 8.270 nan 0.000 0.446 202 K N 1.139 121.406 120.400 -0.222 0.000 2.057 202 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 202 K C 2.026 178.577 176.600 -0.082 0.000 1.050 202 K CA 1.567 57.755 56.287 -0.164 0.000 0.935 202 K CB 0.084 32.505 32.500 -0.131 0.000 0.715 202 K HN 0.126 nan 8.250 nan 0.000 0.439 203 E N -0.673 119.460 120.200 -0.111 0.000 2.077 203 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 203 E C 1.588 178.239 176.600 0.084 0.000 0.989 203 E CA 1.198 57.562 56.400 -0.059 0.000 0.800 203 E CB -0.090 29.519 29.700 -0.153 0.000 0.746 203 E HN 0.337 nan 8.360 nan 0.000 0.452 204 Y N 0.211 120.561 120.300 0.084 0.000 2.242 204 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 204 Y C 2.345 178.388 175.900 0.239 0.000 1.137 204 Y CA 0.824 59.031 58.100 0.178 0.000 1.181 204 Y CB -0.986 37.647 38.460 0.288 0.000 0.989 204 Y HN 0.191 nan 8.280 nan 0.000 0.527 205 A N -0.172 122.842 122.820 0.323 0.000 1.930 205 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 205 A C 2.629 180.381 177.584 0.280 0.000 1.175 205 A CA 1.672 53.866 52.037 0.261 0.000 0.627 205 A CB -1.304 17.695 19.000 -0.002 0.000 0.815 205 A HN 0.439 nan 8.150 nan 0.000 0.443 206 G N -0.490 108.432 108.800 0.203 0.000 2.394 206 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 206 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 206 G C 1.559 176.608 174.900 0.248 0.000 1.176 206 G CA 0.785 46.009 45.100 0.207 0.000 0.786 206 G HN 0.403 nan 8.290 nan 0.000 0.533 207 L N -0.672 120.688 121.223 0.229 0.000 2.042 207 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 207 L C 2.592 179.588 176.870 0.210 0.000 1.076 207 L CA 1.883 56.841 54.840 0.197 0.000 0.749 207 L CB -0.334 41.850 42.059 0.209 0.000 0.893 207 L HN 0.382 nan 8.230 nan 0.000 0.432 208 Y N -0.108 120.292 120.300 0.167 0.000 2.145 208 Y HA -0.364 4.186 4.550 -0.000 0.000 0.286 208 Y C 2.722 178.728 175.900 0.176 0.000 1.145 208 Y CA 2.303 60.494 58.100 0.151 0.000 1.148 208 Y CB -0.407 38.152 38.460 0.166 0.000 0.981 208 Y HN 0.374 nan 8.280 nan 0.000 0.507 209 H N 0.045 119.300 119.070 0.309 0.000 2.353 209 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 209 H C 2.003 177.376 175.328 0.076 0.000 1.090 209 H CA 2.321 58.492 56.048 0.204 0.000 1.327 209 H CB -0.121 29.767 29.762 0.209 0.000 1.383 209 H HN 0.511 nan 8.280 nan 0.000 0.508 210 E N -0.531 119.661 120.200 -0.014 0.000 2.017 210 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 210 E C 2.413 178.970 176.600 -0.072 0.000 0.997 210 E CA 1.584 57.943 56.400 -0.069 0.000 0.804 210 E CB -0.052 29.664 29.700 0.026 0.000 0.757 210 E HN 0.278 nan 8.360 nan 0.000 0.448 211 V N 1.460 121.350 119.914 -0.041 0.000 2.392 211 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 211 V C 2.293 178.355 176.094 -0.052 0.000 1.059 211 V CA 1.843 64.133 62.300 -0.017 0.000 1.051 211 V CB -0.874 30.899 31.823 -0.083 0.000 0.658 211 V HN 0.327 nan 8.190 nan 0.000 0.455 212 A N -0.566 122.132 122.820 -0.204 0.000 1.858 212 A HA -0.311 4.009 4.320 -0.000 0.000 0.216 212 A C 2.271 179.794 177.584 -0.102 0.000 1.190 212 A CA 2.131 54.047 52.037 -0.201 0.000 0.617 212 A CB -0.601 18.240 19.000 -0.264 0.000 0.827 212 A HN 0.570 nan 8.150 nan 0.000 0.443 213 Q N -0.596 119.104 119.800 -0.168 0.000 2.077 213 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 213 Q C 2.151 178.109 176.000 -0.070 0.000 0.989 213 Q CA 2.058 57.773 55.803 -0.148 0.000 0.853 213 Q CB -0.381 28.204 28.738 -0.255 0.000 0.907 213 Q HN 0.619 nan 8.270 nan 0.000 0.418 214 A N -0.513 122.280 122.820 -0.044 0.000 1.969 214 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 214 A C 1.140 178.661 177.584 -0.105 0.000 1.169 214 A CA 1.585 53.589 52.037 -0.057 0.000 0.635 214 A CB -0.567 18.403 19.000 -0.049 0.000 0.810 214 A HN 0.520 nan 8.150 nan 0.000 0.445 215 H N -1.140 117.890 119.070 -0.066 0.000 2.524 215 H HA 0.372 4.928 4.556 -0.000 0.000 0.280 215 H C 1.429 176.729 175.328 -0.046 0.000 1.018 215 H CA 0.236 56.253 56.048 -0.051 0.000 1.165 215 H CB -0.106 29.621 29.762 -0.057 0.000 1.411 215 H HN 0.554 nan 8.280 nan 0.000 0.569 216 G N 0.667 109.483 108.800 0.026 0.000 2.249 216 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 216 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 216 G C -0.058 174.851 174.900 0.016 0.000 1.036 216 G CA 0.430 45.535 45.100 0.008 0.000 0.824 216 G HN 0.272 nan 8.290 nan 0.000 0.504 217 V N 0.212 120.134 119.914 0.014 0.000 2.546 217 V HA 0.396 4.516 4.120 -0.000 0.000 0.284 217 V C 0.498 176.596 176.094 0.007 0.000 1.050 217 V CA -0.158 62.143 62.300 0.001 0.000 0.981 217 V CB 1.791 33.596 31.823 -0.030 0.000 0.990 217 V HN 0.397 nan 8.190 nan 0.000 0.474 218 D N 3.788 124.198 120.400 0.017 0.000 2.422 218 D HA 0.225 4.865 4.640 -0.000 0.000 0.227 218 D C 0.420 176.746 176.300 0.044 0.000 1.190 218 D CA -0.324 53.693 54.000 0.029 0.000 0.905 218 D CB 1.045 41.859 40.800 0.024 0.000 1.034 218 D HN 0.405 nan 8.370 nan 0.000 0.507 219 V N 2.060 122.015 119.914 0.069 0.000 3.023 219 V HA 0.212 4.332 4.120 -0.000 0.000 0.384 219 V C 1.177 177.315 176.094 0.074 0.000 1.289 219 V CA 0.313 62.675 62.300 0.103 0.000 1.383 219 V CB -0.390 31.563 31.823 0.216 0.000 1.388 219 V HN 0.431 nan 8.190 nan 0.000 0.551 220 S N 0.072 115.800 115.700 0.046 0.000 2.406 220 S HA -0.004 4.466 4.470 -0.000 0.000 0.224 220 S C 1.484 176.084 174.600 -0.000 0.000 1.030 220 S CA 0.471 58.687 58.200 0.027 0.000 0.958 220 S CB -0.405 62.811 63.200 0.028 0.000 0.811 220 S HN 0.654 nan 8.310 nan 0.000 0.489 221 Q N 1.087 120.886 119.800 -0.002 0.000 2.217 221 Q HA 0.337 4.677 4.340 -0.000 0.000 0.226 221 Q C -0.972 175.005 176.000 -0.039 0.000 0.875 221 Q CA -0.139 55.654 55.803 -0.017 0.000 0.974 221 Q CB 0.614 29.350 28.738 -0.003 0.000 1.079 221 Q HN 0.302 nan 8.270 nan 0.000 0.463 222 V N 1.800 121.673 119.914 -0.067 0.000 2.333 222 V HA 0.238 4.358 4.120 -0.000 0.000 0.274 222 V C -0.025 175.908 176.094 -0.269 0.000 1.028 222 V CA -0.346 61.873 62.300 -0.135 0.000 0.851 222 V CB 1.095 32.855 31.823 -0.106 0.000 1.000 222 V HN 0.237 nan 8.190 nan 0.000 0.456 223 R N 4.600 124.967 120.500 -0.222 0.000 2.215 223 R HA 0.440 4.780 4.340 -0.000 0.000 0.336 223 R C -0.509 175.661 176.300 -0.215 0.000 0.996 223 R CA -0.704 55.265 56.100 -0.219 0.000 0.847 223 R CB 0.681 30.892 30.300 -0.148 0.000 1.127 223 R HN 0.669 nan 8.270 nan 0.000 0.465 224 H N 1.869 120.863 119.070 -0.126 0.000 2.615 224 H HA 0.226 4.782 4.556 -0.000 0.000 0.363 224 H C -0.027 175.208 175.328 -0.155 0.000 1.148 224 H CA -0.123 55.827 56.048 -0.164 0.000 1.401 224 H CB 1.005 30.743 29.762 -0.040 0.000 1.461 224 H HN 0.155 nan 8.280 nan 0.000 0.588 225 K N 1.012 121.358 120.400 -0.091 0.000 2.156 225 K HA 0.454 4.774 4.320 -0.000 0.000 0.250 225 K C -0.886 175.708 176.600 -0.009 0.000 0.955 225 K CA -0.788 55.409 56.287 -0.150 0.000 0.855 225 K CB 1.644 33.933 32.500 -0.351 0.000 1.101 225 K HN 0.264 nan 8.250 nan 0.000 0.434 226 L N 0.788 122.003 121.223 -0.013 0.000 2.410 226 L HA 0.577 4.917 4.340 -0.000 0.000 0.270 226 L C -1.060 175.780 176.870 -0.049 0.000 0.983 226 L CA -0.063 54.808 54.840 0.051 0.000 0.822 226 L CB 2.025 44.114 42.059 0.050 0.000 1.285 226 L HN 0.787 nan 8.230 nan 0.000 0.409 227 T N 3.291 117.808 114.554 -0.060 0.000 2.824 227 T HA 0.768 5.118 4.350 -0.000 0.000 0.280 227 T C -0.415 174.321 174.700 0.061 0.000 0.995 227 T CA -0.672 61.315 62.100 -0.188 0.000 1.009 227 T CB 1.079 69.627 68.868 -0.533 0.000 0.955 227 T HN 0.580 nan 8.240 nan 0.000 0.452 228 L N 2.415 123.710 121.223 0.120 0.000 2.393 228 L HA 0.538 4.878 4.340 -0.000 0.000 0.260 228 L C -0.714 176.166 176.870 0.016 0.000 1.002 228 L CA -1.306 53.603 54.840 0.115 0.000 0.818 228 L CB 2.418 44.492 42.059 0.025 0.000 1.369 228 L HN 0.558 nan 8.230 nan 0.000 0.412 229 L N 2.539 123.714 121.223 -0.081 0.000 2.312 229 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 229 L C -0.679 176.029 176.870 -0.270 0.000 1.070 229 L CA -0.731 53.933 54.840 -0.294 0.000 0.805 229 L CB 1.844 43.717 42.059 -0.310 0.000 1.174 229 L HN 0.237 nan 8.230 nan 0.000 0.434 230 V N 3.013 122.691 119.914 -0.393 0.000 2.409 230 V HA 0.346 4.466 4.120 -0.000 0.000 0.291 230 V C -0.486 175.488 176.094 -0.201 0.000 1.020 230 V CA -0.586 61.534 62.300 -0.299 0.000 0.848 230 V CB 1.733 33.291 31.823 -0.443 0.000 0.990 230 V HN 0.794 nan 8.190 nan 0.000 0.430 231 N N 3.571 122.203 118.700 -0.114 0.000 2.581 231 N HA 0.371 5.111 4.740 -0.000 0.000 0.279 231 N C -0.974 174.524 175.510 -0.020 0.000 1.124 231 N CA -0.415 52.592 53.050 -0.072 0.000 0.833 231 N CB 1.194 39.623 38.487 -0.097 0.000 1.338 231 N HN 0.724 nan 8.380 nan 0.000 0.533 232 Q N 1.808 121.621 119.800 0.023 0.000 2.282 232 Q HA 0.422 4.762 4.340 -0.000 0.000 0.260 232 Q C -1.167 174.861 176.000 0.046 0.000 0.964 232 Q CA -0.742 55.091 55.803 0.051 0.000 0.880 232 Q CB 2.108 30.911 28.738 0.108 0.000 1.286 232 Q HN 0.475 nan 8.270 nan 0.000 0.445 233 N N 1.147 119.874 118.700 0.045 0.000 2.367 233 N HA 0.044 4.784 4.740 -0.000 0.000 0.278 233 N C 0.121 175.655 175.510 0.040 0.000 1.117 233 N CA -0.182 52.888 53.050 0.034 0.000 0.867 233 N CB 2.329 40.828 38.487 0.019 0.000 1.649 233 N HN 0.423 nan 8.380 nan 0.000 0.479 234 V N 1.266 121.199 119.914 0.033 0.000 2.546 234 V HA -0.157 3.963 4.120 -0.000 0.000 0.254 234 V C 0.182 176.292 176.094 0.026 0.000 1.076 234 V CA 1.969 64.287 62.300 0.029 0.000 1.087 234 V CB -0.452 31.380 31.823 0.015 0.000 0.674 234 V HN 0.663 nan 8.190 nan 0.000 0.470 235 D N -0.859 119.554 120.400 0.022 0.000 2.392 235 D HA 0.381 5.021 4.640 -0.000 0.000 0.228 235 D C 1.147 177.459 176.300 0.020 0.000 1.074 235 D CA 0.359 54.371 54.000 0.019 0.000 0.838 235 D CB 1.205 42.014 40.800 0.015 0.000 1.067 235 D HN 0.155 nan 8.370 nan 0.000 0.511 236 G N 3.157 111.969 108.800 0.020 0.000 2.479 236 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 236 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 236 G C 1.247 176.156 174.900 0.015 0.000 1.115 236 G CA 0.488 45.599 45.100 0.017 0.000 0.757 236 G HN 0.465 nan 8.290 nan 0.000 0.560 237 E N 0.211 120.420 120.200 0.016 0.000 2.250 237 E HA 0.296 4.646 4.350 -0.000 0.000 0.192 237 E C 2.635 179.246 176.600 0.019 0.000 0.986 237 E CA 0.818 57.229 56.400 0.017 0.000 0.849 237 E CB -0.223 29.487 29.700 0.018 0.000 0.797 237 E HN 0.246 nan 8.360 nan 0.000 0.482 238 A N 0.814 123.645 122.820 0.018 0.000 1.873 238 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 238 A C 2.397 179.990 177.584 0.016 0.000 1.186 238 A CA 1.882 53.930 52.037 0.018 0.000 0.616 238 A CB -0.984 18.025 19.000 0.015 0.000 0.823 238 A HN 0.322 nan 8.150 nan 0.000 0.442 239 A N -0.323 122.504 122.820 0.012 0.000 1.883 239 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 239 A C 2.256 179.843 177.584 0.006 0.000 1.186 239 A CA 1.657 53.696 52.037 0.003 0.000 0.624 239 A CB -0.507 18.494 19.000 0.001 0.000 0.822 239 A HN 0.524 nan 8.150 nan 0.000 0.444 240 R N -0.818 119.690 120.500 0.012 0.000 2.120 240 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 240 R C 2.356 178.678 176.300 0.036 0.000 1.123 240 R CA 1.058 57.170 56.100 0.019 0.000 0.975 240 R CB -0.325 29.985 30.300 0.016 0.000 0.866 240 R HN 0.546 nan 8.270 nan 0.000 0.446 241 A N 0.585 123.428 122.820 0.038 0.000 1.930 241 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 241 A C 1.957 179.579 177.584 0.064 0.000 1.176 241 A CA 0.974 53.042 52.037 0.052 0.000 0.632 241 A CB -0.240 18.787 19.000 0.045 0.000 0.819 241 A HN 0.326 nan 8.150 nan 0.000 0.445 242 E N 0.009 120.238 120.200 0.049 0.000 2.072 242 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 242 E C 2.103 178.749 176.600 0.077 0.000 0.985 242 E CA 0.974 57.406 56.400 0.052 0.000 0.801 242 E CB -0.211 29.499 29.700 0.017 0.000 0.750 242 E HN 0.521 nan 8.360 nan 0.000 0.452 243 A N 1.335 124.187 122.820 0.053 0.000 1.969 243 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 243 A C 2.147 179.831 177.584 0.167 0.000 1.169 243 A CA 1.369 53.453 52.037 0.078 0.000 0.635 243 A CB -0.509 18.505 19.000 0.022 0.000 0.810 243 A HN 0.210 nan 8.150 nan 0.000 0.445 244 R N -0.307 120.273 120.500 0.132 0.000 2.120 244 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 244 R C 1.685 178.104 176.300 0.199 0.000 1.123 244 R CA 1.734 57.925 56.100 0.151 0.000 0.975 244 R CB -0.286 30.084 30.300 0.116 0.000 0.866 244 R HN 0.322 nan 8.270 nan 0.000 0.446 245 V N -0.058 119.971 119.914 0.191 0.000 2.407 245 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 245 V C 1.867 178.106 176.094 0.240 0.000 1.041 245 V CA 1.480 63.895 62.300 0.192 0.000 1.040 245 V CB -0.705 31.212 31.823 0.156 0.000 0.671 245 V HN 0.346 nan 8.190 nan 0.000 0.455 246 Y N 0.294 120.675 120.300 0.136 0.000 2.165 246 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 246 Y C 2.165 178.238 175.900 0.289 0.000 1.155 246 Y CA 1.608 59.812 58.100 0.174 0.000 1.164 246 Y CB -0.044 38.464 38.460 0.079 0.000 0.978 246 Y HN 0.105 nan 8.280 nan 0.000 0.513 247 L N 0.273 121.704 121.223 0.348 0.000 2.209 247 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 247 L C 2.296 179.396 176.870 0.384 0.000 1.094 247 L CA 1.593 56.668 54.840 0.392 0.000 0.790 247 L CB -1.535 40.753 42.059 0.381 0.000 0.932 247 L HN 0.319 nan 8.230 nan 0.000 0.447 248 E N 0.378 120.774 120.200 0.327 0.000 2.132 248 E HA -0.355 3.995 4.350 -0.000 0.000 0.218 248 E C 2.082 178.882 176.600 0.335 0.000 1.058 248 E CA 2.417 59.053 56.400 0.394 0.000 0.882 248 E CB -0.073 29.812 29.700 0.309 0.000 0.774 248 E HN 0.526 nan 8.360 nan 0.000 0.467 249 E N -0.967 119.352 120.200 0.198 0.000 2.077 249 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 249 E C 1.920 178.588 176.600 0.112 0.000 0.989 249 E CA 1.186 57.649 56.400 0.105 0.000 0.800 249 E CB -0.316 29.395 29.700 0.019 0.000 0.746 249 E HN 0.408 nan 8.360 nan 0.000 0.452 250 F N 0.805 120.770 119.950 0.024 0.000 2.095 250 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 250 F C 1.982 177.912 175.800 0.217 0.000 1.104 250 F CA 1.468 59.509 58.000 0.069 0.000 1.232 250 F CB -0.450 38.671 39.000 0.201 0.000 0.987 250 F HN -0.115 nan 8.300 nan 0.000 0.475 251 V N 1.058 121.122 119.914 0.249 0.000 2.469 251 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 251 V C 2.505 178.719 176.094 0.200 0.000 1.064 251 V CA 2.222 64.655 62.300 0.222 0.000 1.066 251 V CB -0.775 31.201 31.823 0.254 0.000 0.667 251 V HN 0.335 nan 8.190 nan 0.000 0.461 252 R N -0.386 120.229 120.500 0.192 0.000 2.100 252 R HA -0.081 4.259 4.340 -0.000 0.000 0.220 252 R C 2.397 178.685 176.300 -0.020 0.000 1.091 252 R CA 1.190 57.352 56.100 0.104 0.000 0.986 252 R CB -0.151 30.172 30.300 0.037 0.000 0.888 252 R HN 0.672 nan 8.270 nan 0.000 0.444 253 E N 0.355 120.505 120.200 -0.083 0.000 2.047 253 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 253 E C 1.430 177.904 176.600 -0.209 0.000 0.987 253 E CA 1.371 57.696 56.400 -0.126 0.000 0.799 253 E CB 0.211 29.838 29.700 -0.121 0.000 0.752 253 E HN 0.084 nan 8.360 nan 0.000 0.449 254 S N -0.500 114.970 115.700 -0.384 0.000 2.339 254 S HA -0.003 4.467 4.470 -0.000 0.000 0.213 254 S C 0.964 175.202 174.600 -0.603 0.000 1.033 254 S CA 0.427 58.284 58.200 -0.572 0.000 0.950 254 S CB -0.229 62.401 63.200 -0.949 0.000 0.893 254 S HN 0.323 nan 8.310 nan 0.000 0.492 255 Y N 3.618 123.785 120.300 -0.221 0.000 2.627 255 Y HA 0.205 4.755 4.550 -0.000 0.000 0.339 255 Y C 1.622 177.503 175.900 -0.031 0.000 1.137 255 Y CA -0.192 57.849 58.100 -0.099 0.000 1.361 255 Y CB -1.336 37.077 38.460 -0.079 0.000 1.180 255 Y HN 0.394 nan 8.280 nan 0.000 0.512 256 S N 0.399 116.096 115.700 -0.005 0.000 4.030 256 S HA -0.428 4.042 4.470 -0.000 0.000 0.538 256 S C 0.462 175.128 174.600 0.109 0.000 1.208 256 S CA 1.585 59.802 58.200 0.028 0.000 3.559 256 S CB -0.923 62.274 63.200 -0.005 0.000 2.148 256 S HN 0.679 nan 8.310 nan 0.000 0.632 257 N N 0.592 119.345 118.700 0.087 0.000 2.800 257 N HA 0.486 5.226 4.740 -0.000 0.000 0.240 257 N C -0.882 174.684 175.510 0.094 0.000 1.096 257 N CA -0.067 53.054 53.050 0.119 0.000 0.877 257 N CB 0.870 39.406 38.487 0.081 0.000 1.138 257 N HN 0.540 nan 8.380 nan 0.000 0.509 258 T N 1.580 116.201 114.554 0.111 0.000 3.242 258 T HA 0.137 4.487 4.350 -0.000 0.000 0.253 258 T C -0.686 174.059 174.700 0.075 0.000 0.946 258 T CA -0.228 61.922 62.100 0.084 0.000 0.944 258 T CB -0.744 68.187 68.868 0.105 0.000 1.122 258 T HN 0.632 nan 8.240 nan 0.000 0.546 259 D N 0.278 120.734 120.400 0.094 0.000 4.248 259 D HA -0.191 4.449 4.640 -0.000 0.000 0.248 259 D C 0.506 176.881 176.300 0.126 0.000 1.056 259 D CA 0.053 54.114 54.000 0.102 0.000 1.191 259 D CB -1.158 39.676 40.800 0.056 0.000 0.870 259 D HN 0.363 nan 8.370 nan 0.000 0.410 260 F N 2.389 122.359 119.950 0.034 0.000 2.147 260 F HA -0.233 4.294 4.527 -0.000 0.000 0.301 260 F C 1.916 177.740 175.800 0.039 0.000 1.084 260 F CA 1.787 59.813 58.000 0.043 0.000 1.268 260 F CB 0.196 39.221 39.000 0.041 0.000 1.009 260 F HN 0.331 nan 8.300 nan 0.000 0.486 261 E N 0.125 120.351 120.200 0.044 0.000 2.274 261 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 261 E C 2.431 178.967 176.600 -0.107 0.000 0.996 261 E CA 1.235 57.593 56.400 -0.069 0.000 0.840 261 E CB -0.585 29.176 29.700 0.101 0.000 0.772 261 E HN 0.767 nan 8.360 nan 0.000 0.491 262 Q N 1.413 121.171 119.800 -0.070 0.000 2.123 262 Q HA -0.034 4.306 4.340 -0.000 0.000 0.196 262 Q C 2.013 177.949 176.000 -0.108 0.000 0.958 262 Q CA 1.616 57.380 55.803 -0.065 0.000 0.841 262 Q CB -0.361 28.358 28.738 -0.032 0.000 0.915 262 Q HN -0.001 nan 8.270 nan 0.000 0.455 263 K N -0.055 120.261 120.400 -0.139 0.000 2.025 263 K HA -0.035 4.285 4.320 -0.000 0.000 0.207 263 K C 2.035 178.512 176.600 -0.204 0.000 1.049 263 K CA 1.878 58.055 56.287 -0.183 0.000 0.933 263 K CB -0.353 32.032 32.500 -0.191 0.000 0.714 263 K HN 0.432 nan 8.250 nan 0.000 0.438 264 M N 0.039 119.461 119.600 -0.296 0.000 2.080 264 M HA -0.029 4.451 4.480 -0.000 0.000 0.260 264 M C 1.887 178.104 176.300 -0.138 0.000 1.068 264 M CA 2.235 57.374 55.300 -0.269 0.000 1.109 264 M CB -1.040 31.260 32.600 -0.500 0.000 1.342 264 M HN 0.238 nan 8.290 nan 0.000 0.405 265 G N -0.884 107.841 108.800 -0.125 0.000 2.440 265 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 265 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 265 G C 1.456 176.322 174.900 -0.058 0.000 1.154 265 G CA 1.127 46.185 45.100 -0.070 0.000 0.767 265 G HN 0.631 nan 8.290 nan 0.000 0.552 266 E N 0.018 120.174 120.200 -0.074 0.000 2.031 266 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 266 E C 2.589 179.159 176.600 -0.051 0.000 0.994 266 E CA 0.744 57.102 56.400 -0.069 0.000 0.800 266 E CB -0.242 29.402 29.700 -0.094 0.000 0.752 266 E HN 0.440 nan 8.360 nan 0.000 0.447 267 L N 0.547 121.741 121.223 -0.049 0.000 2.042 267 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 267 L C 2.574 179.464 176.870 0.034 0.000 1.076 267 L CA 1.016 55.865 54.840 0.015 0.000 0.749 267 L CB -0.362 41.738 42.059 0.069 0.000 0.893 267 L HN 0.276 nan 8.230 nan 0.000 0.432 268 L N -0.870 120.360 121.223 0.011 0.000 2.313 268 L HA -0.092 4.248 4.340 -0.000 0.000 0.214 268 L C 2.582 179.449 176.870 -0.004 0.000 1.119 268 L CA 1.067 55.914 54.840 0.011 0.000 0.809 268 L CB -0.332 41.731 42.059 0.008 0.000 0.933 268 L HN 0.349 nan 8.230 nan 0.000 0.449 269 S N -1.764 113.928 115.700 -0.014 0.000 2.483 269 S HA 0.019 4.489 4.470 -0.000 0.000 0.221 269 S C 1.607 176.193 174.600 -0.022 0.000 1.030 269 S CA -0.109 58.079 58.200 -0.019 0.000 0.925 269 S CB 0.053 63.238 63.200 -0.024 0.000 0.795 269 S HN 0.391 nan 8.310 nan 0.000 0.511 270 E N 1.404 121.592 120.200 -0.020 0.000 2.250 270 E HA 0.150 4.500 4.350 -0.000 0.000 0.192 270 E C 0.363 176.958 176.600 -0.009 0.000 0.986 270 E CA 0.004 56.390 56.400 -0.022 0.000 0.849 270 E CB 0.064 29.745 29.700 -0.031 0.000 0.797 270 E HN 0.504 nan 8.360 nan 0.000 0.482 271 N N 0.546 119.252 118.700 0.010 0.000 2.379 271 N HA 0.166 4.906 4.740 -0.000 0.000 0.260 271 N C -0.351 175.144 175.510 -0.024 0.000 1.254 271 N CA -0.010 53.048 53.050 0.014 0.000 0.958 271 N CB 0.937 39.449 38.487 0.041 0.000 1.208 271 N HN -0.041 nan 8.380 nan 0.000 0.532 272 A N 1.703 124.494 122.820 -0.048 0.000 3.037 272 A HA 0.293 4.612 4.320 -0.000 0.000 0.272 272 A C 0.093 177.633 177.584 -0.072 0.000 1.723 272 A CA 0.036 52.032 52.037 -0.069 0.000 1.413 272 A CB -1.049 17.898 19.000 -0.088 0.000 1.112 272 A HN 0.470 nan 8.150 nan 0.000 0.606 273 I N 0.726 121.265 120.570 -0.051 0.000 2.436 273 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 273 I C 0.717 176.818 176.117 -0.026 0.000 1.010 273 I CA -0.091 61.184 61.300 -0.041 0.000 1.098 273 I CB 2.067 40.047 38.000 -0.032 0.000 1.266 273 I HN 0.652 nan 8.210 nan 0.000 0.434 274 G N 3.730 112.520 108.800 -0.016 0.000 2.288 274 G HA2 0.035 3.995 3.960 -0.000 0.000 0.227 274 G HA3 0.035 3.995 3.960 -0.000 0.000 0.227 274 G C -0.401 174.509 174.900 0.017 0.000 1.339 274 G CA -0.211 44.888 45.100 -0.001 0.000 1.057 274 G HN 0.654 nan 8.290 nan 0.000 0.470 275 T N -1.929 112.643 114.554 0.029 0.000 2.726 275 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 275 T C 1.313 176.069 174.700 0.095 0.000 1.013 275 T CA 0.902 63.041 62.100 0.065 0.000 0.996 275 T CB 0.924 69.831 68.868 0.065 0.000 1.016 275 T HN 1.219 nan 8.240 nan 0.000 0.529 276 Y N 1.090 121.393 120.300 0.005 0.000 2.193 276 Y HA -0.158 4.392 4.550 -0.000 0.000 0.285 276 Y C 2.289 178.192 175.900 0.004 0.000 1.166 276 Y CA 2.169 60.275 58.100 0.009 0.000 1.181 276 Y CB -0.304 38.163 38.460 0.012 0.000 0.976 276 Y HN 0.782 nan 8.280 nan 0.000 0.520 277 E N 0.160 120.416 120.200 0.093 0.000 2.051 277 E HA -0.118 4.232 4.350 -0.000 0.000 0.189 277 E C 2.063 178.630 176.600 -0.055 0.000 0.979 277 E CA 1.480 57.887 56.400 0.011 0.000 0.803 277 E CB -0.212 29.535 29.700 0.079 0.000 0.761 277 E HN 0.581 nan 8.360 nan 0.000 0.451 278 E N 0.474 120.659 120.200 -0.024 0.000 2.038 278 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 278 E C 2.131 178.691 176.600 -0.067 0.000 1.000 278 E CA 1.305 57.684 56.400 -0.034 0.000 0.803 278 E CB -0.243 29.448 29.700 -0.015 0.000 0.750 278 E HN 0.093 nan 8.360 nan 0.000 0.448 279 S N 0.000 115.651 115.700 -0.082 0.000 2.365 279 S HA -0.213 4.257 4.470 -0.000 0.000 0.225 279 S C 2.116 176.625 174.600 -0.152 0.000 1.039 279 S CA 2.047 60.182 58.200 -0.108 0.000 1.033 279 S CB -0.409 62.725 63.200 -0.111 0.000 0.887 279 S HN 0.246 nan 8.310 nan 0.000 0.447 280 T N 1.151 115.559 114.554 -0.244 0.000 2.812 280 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 280 T C 1.931 176.549 174.700 -0.137 0.000 1.042 280 T CA 1.526 63.478 62.100 -0.245 0.000 1.140 280 T CB -0.463 68.155 68.868 -0.417 0.000 0.870 280 T HN 0.427 nan 8.240 nan 0.000 0.445 281 Q N 1.727 121.461 119.800 -0.109 0.000 2.084 281 Q HA 0.024 4.364 4.340 -0.000 0.000 0.202 281 Q C 2.283 178.247 176.000 -0.061 0.000 0.978 281 Q CA 1.951 57.712 55.803 -0.071 0.000 0.844 281 Q CB -0.814 27.892 28.738 -0.053 0.000 0.898 281 Q HN 0.493 nan 8.270 nan 0.000 0.426 282 A N 0.230 123.013 122.820 -0.062 0.000 1.933 282 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 282 A C 2.290 179.844 177.584 -0.049 0.000 1.175 282 A CA 1.968 53.974 52.037 -0.052 0.000 0.628 282 A CB -1.146 17.824 19.000 -0.049 0.000 0.814 282 A HN 0.530 nan 8.150 nan 0.000 0.444 283 A N -0.257 122.531 122.820 -0.055 0.000 1.877 283 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 283 A C 2.244 179.809 177.584 -0.031 0.000 1.186 283 A CA 1.481 53.495 52.037 -0.038 0.000 0.620 283 A CB -0.475 18.505 19.000 -0.034 0.000 0.822 283 A HN 0.542 nan 8.150 nan 0.000 0.443 284 R N -0.666 119.812 120.500 -0.036 0.000 2.083 284 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 284 R C 2.041 178.317 176.300 -0.040 0.000 1.137 284 R CA 1.587 57.668 56.100 -0.031 0.000 0.951 284 R CB -0.672 29.607 30.300 -0.036 0.000 0.851 284 R HN 0.388 nan 8.270 nan 0.000 0.434 285 V N 0.994 120.881 119.914 -0.046 0.000 2.392 285 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 285 V C 2.435 178.490 176.094 -0.065 0.000 1.059 285 V CA 1.982 64.251 62.300 -0.052 0.000 1.051 285 V CB -0.708 31.085 31.823 -0.050 0.000 0.658 285 V HN 0.435 nan 8.190 nan 0.000 0.455 286 A N -0.140 122.643 122.820 -0.062 0.000 1.898 286 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 286 A C 2.166 179.692 177.584 -0.097 0.000 1.181 286 A CA 1.839 53.830 52.037 -0.077 0.000 0.620 286 A CB -0.502 18.466 19.000 -0.053 0.000 0.819 286 A HN 0.506 nan 8.150 nan 0.000 0.442 287 I N -0.454 120.074 120.570 -0.071 0.000 2.252 287 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 287 I C 2.500 178.565 176.117 -0.087 0.000 1.102 287 I CA 1.403 62.660 61.300 -0.072 0.000 1.385 287 I CB -0.375 37.601 38.000 -0.040 0.000 1.064 287 I HN 0.409 nan 8.210 nan 0.000 0.414 288 E N 0.103 120.258 120.200 -0.075 0.000 2.077 288 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 288 E C 2.335 178.874 176.600 -0.100 0.000 0.989 288 E CA 1.631 57.986 56.400 -0.074 0.000 0.800 288 E CB -0.199 29.465 29.700 -0.060 0.000 0.746 288 E HN 0.545 nan 8.360 nan 0.000 0.452 289 C N 0.204 119.431 119.300 -0.121 0.000 2.419 289 C HA -0.110 4.350 4.460 -0.000 0.000 0.281 289 C C 2.748 177.602 174.990 -0.227 0.000 1.336 289 C CA 0.845 59.771 59.018 -0.152 0.000 1.770 289 C CB -1.014 26.634 27.740 -0.153 0.000 1.929 289 C HN 0.694 nan 8.230 nan 0.000 0.509 290 C N -1.820 117.305 119.300 -0.292 0.000 3.559 290 C HA 0.575 5.035 4.460 -0.000 0.000 0.314 290 C C 1.727 176.552 174.990 -0.276 0.000 1.419 290 C CA 0.327 59.054 59.018 -0.485 0.000 1.775 290 C CB -0.983 26.124 27.740 -1.055 0.000 2.430 290 C HN 0.758 nan 8.230 nan 0.000 0.686 291 G N 1.591 110.311 108.800 -0.133 0.000 2.160 291 G HA2 0.099 4.059 3.960 -0.000 0.000 0.251 291 G HA3 0.099 4.059 3.960 -0.000 0.000 0.251 291 G C 0.283 175.206 174.900 0.038 0.000 1.008 291 G CA 0.471 45.552 45.100 -0.032 0.000 0.724 291 G HN 1.694 nan 8.290 nan 0.000 0.514 292 A N -0.374 122.462 122.820 0.027 0.000 2.488 292 A HA 0.759 5.079 4.320 -0.000 0.000 0.249 292 A C 1.455 179.032 177.584 -0.012 0.000 1.083 292 A CA 1.063 53.153 52.037 0.089 0.000 0.768 292 A CB 0.722 19.777 19.000 0.092 0.000 1.017 292 A HN 1.743 nan 8.150 nan 0.000 0.496 293 A N 1.965 124.760 122.820 -0.042 0.000 2.115 293 A HA 0.285 4.605 4.320 -0.000 0.000 0.211 293 A C 0.258 177.735 177.584 -0.177 0.000 1.169 293 A CA 0.514 52.491 52.037 -0.100 0.000 0.787 293 A CB 0.128 19.068 19.000 -0.099 0.000 0.858 293 A HN 0.714 nan 8.150 nan 0.000 0.474 294 D N -0.745 119.544 120.400 -0.185 0.000 2.481 294 D HA 0.515 5.155 4.640 -0.000 0.000 0.244 294 D C -1.444 174.712 176.300 -0.240 0.000 1.057 294 D CA -0.168 53.672 54.000 -0.267 0.000 0.848 294 D CB 2.170 42.830 40.800 -0.233 0.000 1.388 294 D HN 0.081 nan 8.370 nan 0.000 0.475 295 L N 2.184 123.221 121.223 -0.309 0.000 2.325 295 L HA 0.456 4.796 4.340 -0.000 0.000 0.281 295 L C -1.548 175.311 176.870 -0.019 0.000 1.004 295 L CA -0.453 54.302 54.840 -0.142 0.000 0.823 295 L CB 1.135 43.141 42.059 -0.088 0.000 1.236 295 L HN 0.286 nan 8.230 nan 0.000 0.415 296 L N 6.060 127.270 121.223 -0.020 0.000 2.296 296 L HA 0.582 4.922 4.340 -0.000 0.000 0.286 296 L C -0.366 176.601 176.870 0.160 0.000 1.023 296 L CA -0.286 54.585 54.840 0.052 0.000 0.812 296 L CB 1.569 43.577 42.059 -0.085 0.000 1.223 296 L HN 0.633 nan 8.230 nan 0.000 0.421 297 M N 2.181 121.882 119.600 0.169 0.000 2.456 297 M HA 0.385 4.865 4.480 -0.000 0.000 0.324 297 M C -0.356 175.629 176.300 -0.524 0.000 1.124 297 M CA -0.306 54.921 55.300 -0.122 0.000 0.959 297 M CB 2.347 34.671 32.600 -0.460 0.000 1.692 297 M HN 0.466 nan 8.290 nan 0.000 0.444 298 S N 1.245 116.399 115.700 -0.911 0.000 2.456 298 S HA 0.563 5.033 4.470 -0.000 0.000 0.316 298 S C -0.506 173.568 174.600 -0.875 0.000 1.089 298 S CA -0.603 56.867 58.200 -1.216 0.000 1.101 298 S CB 0.361 62.547 63.200 -1.691 0.000 0.995 298 S HN 0.597 nan 8.310 nan 0.000 0.468 299 F N 2.483 122.127 119.950 -0.511 0.000 2.664 299 F HA 0.333 4.860 4.527 -0.000 0.000 0.303 299 F C 1.732 177.303 175.800 -0.383 0.000 1.092 299 F CA -0.343 57.438 58.000 -0.364 0.000 1.305 299 F CB 0.126 38.976 39.000 -0.249 0.000 1.054 299 F HN 0.577 nan 8.300 nan 0.000 0.565 300 E N 0.511 120.505 120.200 -0.344 0.000 2.118 300 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 300 E C 2.201 178.456 176.600 -0.574 0.000 0.992 300 E CA 1.697 57.873 56.400 -0.373 0.000 0.804 300 E CB -0.207 29.288 29.700 -0.341 0.000 0.741 300 E HN 0.388 nan 8.360 nan 0.000 0.458 301 S N 0.580 115.724 115.700 -0.927 0.000 2.465 301 S HA -0.122 4.348 4.470 -0.000 0.000 0.241 301 S C 1.101 175.480 174.600 -0.369 0.000 1.000 301 S CA 0.661 58.294 58.200 -0.945 0.000 0.964 301 S CB -0.259 62.453 63.200 -0.813 0.000 0.763 301 S HN 0.138 nan 8.310 nan 0.000 0.512 302 M N 2.097 121.551 119.600 -0.244 0.000 2.201 302 M HA 0.229 4.709 4.480 -0.000 0.000 0.345 302 M C 1.121 177.373 176.300 -0.080 0.000 1.352 302 M CA -0.119 55.112 55.300 -0.116 0.000 1.218 302 M CB 0.642 33.200 32.600 -0.071 0.000 1.512 302 M HN 0.193 nan 8.290 nan 0.000 0.447 303 E N 1.203 121.375 120.200 -0.048 0.000 2.110 303 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 303 E C 0.102 176.691 176.600 -0.018 0.000 0.988 303 E CA 1.096 57.486 56.400 -0.016 0.000 0.804 303 E CB 0.207 29.913 29.700 0.010 0.000 0.745 303 E HN 0.608 nan 8.360 nan 0.000 0.458 304 D N 0.252 120.638 120.400 -0.023 0.000 2.346 304 D HA 0.026 4.666 4.640 -0.000 0.000 0.260 304 D C 0.846 177.121 176.300 -0.041 0.000 1.252 304 D CA 0.382 54.367 54.000 -0.025 0.000 0.895 304 D CB 1.149 41.936 40.800 -0.022 0.000 1.097 304 D HN -0.020 nan 8.370 nan 0.000 0.489 305 K N 3.153 123.527 120.400 -0.044 0.000 2.209 305 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 305 K C 1.848 178.395 176.600 -0.087 0.000 1.048 305 K CA 1.575 57.823 56.287 -0.065 0.000 0.940 305 K CB -0.504 31.960 32.500 -0.060 0.000 0.729 305 K HN 0.563 nan 8.250 nan 0.000 0.451 306 A N 0.150 122.928 122.820 -0.071 0.000 1.935 306 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 306 A C 2.302 179.844 177.584 -0.070 0.000 1.178 306 A CA 1.537 53.528 52.037 -0.077 0.000 0.640 306 A CB -0.189 18.777 19.000 -0.056 0.000 0.825 306 A HN 0.649 nan 8.150 nan 0.000 0.447 307 Q N -0.513 119.256 119.800 -0.052 0.000 2.079 307 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 307 Q C 2.259 178.229 176.000 -0.050 0.000 0.974 307 Q CA 1.808 57.588 55.803 -0.039 0.000 0.840 307 Q CB -0.170 28.552 28.738 -0.026 0.000 0.898 307 Q HN 0.799 nan 8.270 nan 0.000 0.430 308 Q N 0.013 119.772 119.800 -0.068 0.000 2.030 308 Q HA -0.200 4.140 4.340 -0.000 0.000 0.204 308 Q C 2.282 178.188 176.000 -0.156 0.000 0.986 308 Q CA 1.193 56.941 55.803 -0.093 0.000 0.843 308 Q CB -0.062 28.619 28.738 -0.096 0.000 0.904 308 Q HN 0.219 nan 8.270 nan 0.000 0.420 309 R N -0.278 120.121 120.500 -0.168 0.000 2.127 309 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 309 R C 2.060 178.285 176.300 -0.124 0.000 1.134 309 R CA 1.160 57.134 56.100 -0.209 0.000 0.975 309 R CB -0.355 29.778 30.300 -0.279 0.000 0.865 309 R HN 0.382 nan 8.270 nan 0.000 0.447 310 A N 0.068 122.837 122.820 -0.085 0.000 1.877 310 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 310 A C 2.352 179.924 177.584 -0.019 0.000 1.186 310 A CA 1.430 53.443 52.037 -0.039 0.000 0.620 310 A CB -0.558 18.425 19.000 -0.028 0.000 0.822 310 A HN 0.156 nan 8.150 nan 0.000 0.443 311 V N 0.285 120.183 119.914 -0.026 0.000 2.295 311 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 311 V C 2.436 178.507 176.094 -0.037 0.000 1.049 311 V CA 2.026 64.343 62.300 0.027 0.000 1.024 311 V CB -0.664 31.212 31.823 0.089 0.000 0.648 311 V HN 0.571 nan 8.190 nan 0.000 0.447 312 I N 0.001 120.403 120.570 -0.280 0.000 2.163 312 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 312 I C 2.328 178.449 176.117 0.008 0.000 1.085 312 I CA 1.726 62.782 61.300 -0.406 0.000 1.347 312 I CB -0.508 37.181 38.000 -0.518 0.000 1.044 312 I HN 0.327 nan 8.210 nan 0.000 0.408 313 D N 0.388 120.815 120.400 0.046 0.000 2.123 313 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 313 D C 2.323 178.661 176.300 0.063 0.000 0.992 313 D CA 1.135 55.191 54.000 0.093 0.000 0.833 313 D CB -0.168 40.683 40.800 0.085 0.000 0.954 313 D HN 0.131 nan 8.370 nan 0.000 0.455 314 V N 0.351 120.303 119.914 0.063 0.000 2.358 314 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 314 V C 2.637 178.791 176.094 0.101 0.000 1.047 314 V CA 0.840 63.186 62.300 0.077 0.000 1.035 314 V CB -0.294 31.591 31.823 0.103 0.000 0.658 314 V HN 0.049 nan 8.190 nan 0.000 0.452 315 V N 0.755 120.751 119.914 0.137 0.000 2.392 315 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 315 V C 2.270 178.333 176.094 -0.051 0.000 1.059 315 V CA 2.595 64.967 62.300 0.120 0.000 1.051 315 V CB -0.949 31.071 31.823 0.329 0.000 0.658 315 V HN 0.720 nan 8.190 nan 0.000 0.455 316 N N 0.100 118.785 118.700 -0.025 0.000 2.270 316 N HA -0.076 4.664 4.740 -0.000 0.000 0.181 316 N C 1.709 177.127 175.510 -0.152 0.000 1.016 316 N CA 1.212 54.134 53.050 -0.212 0.000 0.870 316 N CB -0.232 38.211 38.487 -0.073 0.000 0.979 316 N HN 0.400 nan 8.380 nan 0.000 0.431 317 A N 0.339 123.122 122.820 -0.061 0.000 1.972 317 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 317 A C 2.006 179.556 177.584 -0.056 0.000 1.169 317 A CA 1.362 53.367 52.037 -0.053 0.000 0.635 317 A CB -0.599 18.390 19.000 -0.018 0.000 0.810 317 A HN 0.350 nan 8.150 nan 0.000 0.446 318 N N 0.296 118.995 118.700 -0.002 0.000 2.106 318 N HA -0.083 4.657 4.740 -0.000 0.000 0.188 318 N C 1.600 177.158 175.510 0.080 0.000 1.029 318 N CA 1.540 54.662 53.050 0.120 0.000 0.848 318 N CB -0.483 38.091 38.487 0.144 0.000 1.007 318 N HN 0.567 nan 8.380 nan 0.000 0.423 319 I N 0.304 120.802 120.570 -0.120 0.000 2.194 319 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 319 I C 1.989 178.104 176.117 -0.003 0.000 1.093 319 I CA 0.857 62.097 61.300 -0.100 0.000 1.355 319 I CB -0.391 37.411 38.000 -0.329 0.000 1.046 319 I HN -0.062 nan 8.210 nan 0.000 0.413 320 V N 0.948 120.811 119.914 -0.086 0.000 2.261 320 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 320 V C 2.440 178.457 176.094 -0.127 0.000 1.047 320 V CA 1.947 64.192 62.300 -0.092 0.000 1.015 320 V CB -0.714 31.046 31.823 -0.106 0.000 0.642 320 V HN 0.398 nan 8.190 nan 0.000 0.446 321 K N -0.785 119.475 120.400 -0.233 0.000 2.007 321 K HA -0.098 4.222 4.320 -0.000 0.000 0.206 321 K C 2.017 178.347 176.600 -0.451 0.000 1.047 321 K CA 1.744 57.767 56.287 -0.441 0.000 0.937 321 K CB -0.263 31.761 32.500 -0.794 0.000 0.718 321 K HN 0.509 nan 8.250 nan 0.000 0.438 322 Y N -0.807 119.470 120.300 -0.039 0.000 2.482 322 Y HA 0.087 4.637 4.550 -0.000 0.000 0.270 322 Y C 0.585 176.280 175.900 -0.341 0.000 1.152 322 Y CA 0.425 58.427 58.100 -0.164 0.000 1.292 322 Y CB 0.230 38.576 38.460 -0.190 0.000 1.070 322 Y HN 0.156 nan 8.280 nan 0.000 0.528 323 H N -1.988 117.146 119.070 0.107 0.000 2.665 323 H HA 0.390 4.946 4.556 -0.000 0.000 0.248 323 H C 0.128 175.491 175.328 0.058 0.000 1.175 323 H CA -0.270 55.848 56.048 0.117 0.000 0.952 323 H CB 0.626 30.516 29.762 0.212 0.000 1.883 323 H HN -0.066 nan 8.280 nan 0.000 0.623 324 S N 0.000 115.749 115.700 0.082 0.000 2.498 324 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 324 S CA 0.000 58.224 58.200 0.040 0.000 1.107 324 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 324 S HN 0.000 nan 8.310 nan 0.000 0.517