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 1rfu_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEEECRVLSI QSHVVRGYVG NRAATFPLQV LGFEVDAVNS VQFSNHTGYS DATA SEQUENCE HWKGQVLNSD ELQELYDGLK LNHVNQYDYV LTGYTRDKSF LAMVVDIVQE DATA SEQUENCE LKQQNPRLVY VCDPVMGDQR NGEGAMYVPD DLLPVYREKV VPVADIITPN DATA SEQUENCE QFEAELLTGR KIHSQEEALE VMDMLHSMGP DTVVITSSNL LSPRGSDYLM DATA SEQUENCE ALGSQRTRAP DGSVVTQRIR MEMHKVDAVF VGTGDLFAAM LLAWTHKHPN DATA SEQUENCE NLKVACEKTV SAMHHVLQRT IKCAKAKSGE GVKPSPAQLE LRMVQSKKDI DATA SEQUENCE ESPEIVVQAT VL 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 0.000 176.205 176.300 -0.159 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.430 32.600 -0.284 0.000 1.302 2 E N 0.597 120.737 120.200 -0.099 0.000 2.423 2 E HA 0.347 4.697 4.350 -0.000 0.000 0.198 2 E C -1.225 175.335 176.600 -0.067 0.000 1.038 2 E CA 0.170 56.525 56.400 -0.075 0.000 1.011 2 E CB 0.233 29.909 29.700 -0.041 0.000 1.118 2 E HN 0.692 nan 8.360 nan 0.000 0.451 3 E N -0.044 120.102 120.200 -0.091 0.000 2.312 3 E HA 0.302 4.652 4.350 -0.000 0.000 0.267 3 E C -0.692 175.850 176.600 -0.096 0.000 0.894 3 E CA -0.910 55.456 56.400 -0.057 0.000 0.773 3 E CB 1.172 30.871 29.700 -0.003 0.000 1.241 3 E HN -0.092 nan 8.360 nan 0.000 0.432 4 E N 1.088 121.255 120.200 -0.056 0.000 2.029 4 E HA 0.112 4.462 4.350 -0.000 0.000 0.276 4 E C -0.989 175.588 176.600 -0.040 0.000 1.163 4 E CA -0.011 56.354 56.400 -0.058 0.000 0.909 4 E CB 0.417 30.099 29.700 -0.030 0.000 1.046 4 E HN 0.351 nan 8.360 nan 0.000 0.406 5 C N 4.239 123.482 119.300 -0.095 0.000 2.316 5 C HA 0.360 4.820 4.460 -0.000 0.000 0.324 5 C C 0.459 175.523 174.990 0.124 0.000 1.226 5 C CA -0.704 58.316 59.018 0.002 0.000 1.450 5 C CB 0.572 28.187 27.740 -0.208 0.000 2.123 5 C HN 0.616 nan 8.230 nan 0.000 0.454 6 R N 3.079 123.693 120.500 0.191 0.000 2.407 6 R HA 0.796 5.136 4.340 -0.000 0.000 0.303 6 R C -1.436 175.087 176.300 0.372 0.000 0.981 6 R CA -0.246 55.989 56.100 0.226 0.000 0.905 6 R CB 1.095 31.462 30.300 0.112 0.000 1.099 6 R HN 0.559 nan 8.270 nan 0.000 0.459 7 V N 5.750 125.870 119.914 0.342 0.000 2.531 7 V HA 0.275 4.394 4.120 -0.000 0.000 0.301 7 V C -0.794 175.405 176.094 0.175 0.000 1.034 7 V CA -0.932 61.527 62.300 0.266 0.000 0.865 7 V CB 1.545 33.414 31.823 0.077 0.000 0.995 7 V HN 0.625 nan 8.190 nan 0.000 0.424 8 L N 4.534 125.725 121.223 -0.054 0.000 2.315 8 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 8 L C 0.387 177.154 176.870 -0.171 0.000 1.088 8 L CA 0.633 55.254 54.840 -0.365 0.000 0.899 8 L CB 0.974 42.351 42.059 -1.137 0.000 1.277 8 L HN 0.681 nan 8.230 nan 0.000 0.431 9 S N 5.931 121.599 115.700 -0.054 0.000 2.452 9 S HA 0.565 5.035 4.470 -0.000 0.000 0.284 9 S C -0.197 174.413 174.600 0.016 0.000 1.171 9 S CA -0.584 57.613 58.200 -0.006 0.000 1.064 9 S CB 0.082 63.293 63.200 0.018 0.000 0.967 9 S HN 0.544 nan 8.310 nan 0.000 0.484 10 I N 5.725 126.318 120.570 0.038 0.000 2.405 10 I HA 0.391 4.561 4.170 -0.000 0.000 0.280 10 I C -0.047 176.164 176.117 0.156 0.000 1.027 10 I CA -0.325 61.034 61.300 0.099 0.000 1.161 10 I CB 0.859 38.901 38.000 0.071 0.000 1.300 10 I HN 0.665 nan 8.210 nan 0.000 0.463 11 Q N 3.001 122.883 119.800 0.137 0.000 2.814 11 Q HA 0.383 4.723 4.340 -0.000 0.000 0.322 11 Q C -0.638 175.402 176.000 0.067 0.000 0.861 11 Q CA -1.060 54.821 55.803 0.130 0.000 0.773 11 Q CB 1.724 30.530 28.738 0.113 0.000 1.423 11 Q HN 0.607 nan 8.270 nan 0.000 0.495 12 S N -0.377 115.346 115.700 0.038 0.000 2.579 12 S HA 0.244 4.714 4.470 -0.000 0.000 0.275 12 S C -0.678 173.850 174.600 -0.121 0.000 1.345 12 S CA -0.233 57.895 58.200 -0.120 0.000 1.031 12 S CB 0.427 63.428 63.200 -0.332 0.000 0.892 12 S HN 0.646 nan 8.310 nan 0.000 0.529 13 H N 0.227 119.137 119.070 -0.267 0.000 2.600 13 H HA 0.618 5.174 4.556 -0.000 0.000 0.357 13 H C -0.790 174.401 175.328 -0.228 0.000 1.106 13 H CA -0.909 55.023 56.048 -0.194 0.000 1.193 13 H CB 1.578 31.266 29.762 -0.124 0.000 1.594 13 H HN 0.761 nan 8.280 nan 0.000 0.526 14 V N 3.357 122.912 119.914 -0.597 0.000 2.604 14 V HA 0.352 4.472 4.120 -0.000 0.000 0.305 14 V C 0.534 176.373 176.094 -0.424 0.000 1.043 14 V CA -0.734 61.361 62.300 -0.342 0.000 0.888 14 V CB 1.031 32.682 31.823 -0.285 0.000 0.995 14 V HN 0.731 nan 8.190 nan 0.000 0.429 15 V N 2.574 122.419 119.914 -0.115 0.000 2.261 15 V HA -0.046 4.074 4.120 -0.000 0.000 0.246 15 V C 1.526 177.515 176.094 -0.175 0.000 1.047 15 V CA 2.223 64.491 62.300 -0.053 0.000 1.015 15 V CB -0.447 31.379 31.823 0.006 0.000 0.642 15 V HN 1.017 nan 8.190 nan 0.000 0.446 16 R N -0.246 120.129 120.500 -0.208 0.000 2.532 16 R HA 0.533 4.873 4.340 -0.000 0.000 0.295 16 R C -0.068 176.054 176.300 -0.296 0.000 0.968 16 R CA 0.689 56.649 56.100 -0.233 0.000 0.916 16 R CB 1.342 31.523 30.300 -0.199 0.000 1.124 16 R HN 0.530 nan 8.270 nan 0.000 0.463 17 G N 2.248 110.846 108.800 -0.337 0.000 2.661 17 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.685 17 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.685 17 G C -1.830 172.664 174.900 -0.675 0.000 1.298 17 G CA -0.711 44.210 45.100 -0.298 0.000 0.855 17 G HN 0.519 nan 8.290 nan 0.000 0.560 18 Y N -0.771 119.536 120.300 0.012 0.000 2.447 18 Y HA 0.681 5.231 4.550 -0.000 0.000 0.325 18 Y C 0.531 176.437 175.900 0.010 0.000 0.976 18 Y CA -0.638 57.456 58.100 -0.010 0.000 1.280 18 Y CB 1.945 40.401 38.460 -0.006 0.000 1.104 18 Y HN 0.678 nan 8.280 nan 0.000 0.486 19 V N 1.552 121.466 119.914 -0.000 0.000 3.177 19 V HA 0.700 4.820 4.120 -0.000 0.000 0.287 19 V C 0.212 176.250 176.094 -0.094 0.000 1.465 19 V CA -0.173 62.108 62.300 -0.032 0.000 1.020 19 V CB 1.766 33.551 31.823 -0.064 0.000 1.152 19 V HN 0.960 nan 8.190 nan 0.000 0.448 20 G N 3.951 112.708 108.800 -0.071 0.000 2.552 20 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 20 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 20 G C 0.727 175.623 174.900 -0.007 0.000 1.234 20 G CA 1.081 46.147 45.100 -0.057 0.000 0.944 20 G HN 1.004 nan 8.290 nan 0.000 0.568 21 N N 0.009 118.710 118.700 0.002 0.000 2.272 21 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 21 N C 2.448 177.982 175.510 0.039 0.000 1.014 21 N CA 1.111 54.187 53.050 0.043 0.000 0.870 21 N CB -0.108 38.427 38.487 0.079 0.000 0.975 21 N HN 0.374 nan 8.380 nan 0.000 0.433 22 R N 0.347 120.820 120.500 -0.046 0.000 2.127 22 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 22 R C 1.703 178.074 176.300 0.119 0.000 1.134 22 R CA 1.137 57.194 56.100 -0.073 0.000 0.975 22 R CB -0.389 29.714 30.300 -0.329 0.000 0.865 22 R HN 0.259 nan 8.270 nan 0.000 0.447 23 A N -0.310 122.583 122.820 0.122 0.000 2.147 23 A HA 0.272 4.592 4.320 -0.000 0.000 0.211 23 A C 1.964 179.640 177.584 0.154 0.000 1.160 23 A CA 0.858 53.018 52.037 0.205 0.000 0.781 23 A CB 0.131 19.226 19.000 0.160 0.000 0.842 23 A HN 0.283 nan 8.150 nan 0.000 0.475 24 A N -0.967 121.917 122.820 0.108 0.000 2.014 24 A HA 0.137 4.457 4.320 -0.000 0.000 0.210 24 A C 2.137 179.758 177.584 0.063 0.000 1.188 24 A CA 1.650 53.727 52.037 0.066 0.000 0.731 24 A CB -0.699 18.323 19.000 0.038 0.000 0.858 24 A HN 0.330 nan 8.150 nan 0.000 0.464 25 T N -0.365 114.251 114.554 0.104 0.000 2.737 25 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 25 T C 1.647 176.428 174.700 0.135 0.000 1.038 25 T CA 1.511 63.674 62.100 0.105 0.000 1.144 25 T CB -0.449 68.496 68.868 0.128 0.000 0.866 25 T HN 0.371 nan 8.240 nan 0.000 0.434 26 F N 3.175 123.157 119.950 0.053 0.000 2.043 26 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 26 F C -0.978 174.830 175.800 0.013 0.000 1.121 26 F CA 1.029 59.056 58.000 0.045 0.000 1.199 26 F CB -1.339 37.697 39.000 0.060 0.000 0.968 26 F HN 0.134 nan 8.300 nan 0.000 0.478 27 P HA -0.226 nan 4.420 nan 0.000 0.213 27 P C 2.160 179.372 177.300 -0.148 0.000 1.170 27 P CA 2.111 65.182 63.100 -0.049 0.000 0.902 27 P CB -0.180 31.524 31.700 0.007 0.000 0.789 28 L N -1.167 119.975 121.223 -0.135 0.000 2.079 28 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 28 L C 2.683 179.533 176.870 -0.033 0.000 1.081 28 L CA 1.679 56.431 54.840 -0.147 0.000 0.752 28 L CB -0.968 40.975 42.059 -0.195 0.000 0.896 28 L HN 0.085 nan 8.230 nan 0.000 0.433 29 Q N -0.308 119.439 119.800 -0.088 0.000 1.990 29 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 29 Q C 2.313 178.198 176.000 -0.192 0.000 0.980 29 Q CA 1.917 57.655 55.803 -0.108 0.000 0.832 29 Q CB -0.435 28.234 28.738 -0.114 0.000 0.897 29 Q HN 0.554 nan 8.270 nan 0.000 0.427 30 V N -1.073 118.616 119.914 -0.374 0.000 2.982 30 V HA -0.156 3.964 4.120 -0.000 0.000 0.265 30 V C 1.668 177.650 176.094 -0.185 0.000 1.122 30 V CA 1.422 63.512 62.300 -0.349 0.000 1.143 30 V CB -0.578 30.918 31.823 -0.546 0.000 0.726 30 V HN 0.274 nan 8.190 nan 0.000 0.507 31 L N 0.508 121.644 121.223 -0.144 0.000 2.509 31 L HA 0.439 4.779 4.340 -0.000 0.000 0.222 31 L C 2.023 178.839 176.870 -0.089 0.000 1.123 31 L CA 0.891 55.673 54.840 -0.096 0.000 0.856 31 L CB -0.037 41.957 42.059 -0.108 0.000 0.985 31 L HN 0.637 nan 8.230 nan 0.000 0.456 32 G N -0.845 107.898 108.800 -0.095 0.000 2.218 32 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 32 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 32 G C 0.129 174.865 174.900 -0.273 0.000 0.994 32 G CA -0.603 44.381 45.100 -0.194 0.000 0.637 32 G HN 0.081 nan 8.290 nan 0.000 0.505 33 F N 1.352 121.192 119.950 -0.183 0.000 2.410 33 F HA 0.629 5.156 4.527 0.000 0.000 0.334 33 F C 0.789 176.530 175.800 -0.098 0.000 1.134 33 F CA -0.595 57.305 58.000 -0.166 0.000 1.227 33 F CB 1.030 39.895 39.000 -0.225 0.000 1.194 33 F HN 0.016 nan 8.300 nan 0.000 0.571 34 E N 1.777 122.039 120.200 0.103 0.000 2.130 34 E HA 0.426 4.776 4.350 -0.000 0.000 0.284 34 E C -1.348 175.330 176.600 0.130 0.000 1.018 34 E CA -0.325 56.122 56.400 0.079 0.000 0.817 34 E CB 0.728 30.456 29.700 0.045 0.000 1.078 34 E HN 0.333 nan 8.360 nan 0.000 0.396 35 V N 4.150 124.129 119.914 0.108 0.000 2.532 35 V HA 0.375 4.495 4.120 -0.000 0.000 0.295 35 V C -0.462 175.712 176.094 0.132 0.000 1.041 35 V CA -0.813 61.556 62.300 0.115 0.000 0.926 35 V CB 1.820 33.689 31.823 0.076 0.000 0.992 35 V HN 0.625 nan 8.190 nan 0.000 0.457 36 D N 3.068 123.568 120.400 0.166 0.000 2.440 36 D HA 0.650 5.290 4.640 -0.000 0.000 0.239 36 D C -0.232 176.129 176.300 0.101 0.000 1.084 36 D CA 0.112 54.221 54.000 0.182 0.000 0.843 36 D CB 1.704 42.734 40.800 0.384 0.000 1.097 36 D HN 0.812 nan 8.370 nan 0.000 0.531 37 A N 2.336 125.209 122.820 0.090 0.000 2.288 37 A HA 0.622 4.942 4.320 -0.000 0.000 0.320 37 A C -0.538 177.089 177.584 0.071 0.000 1.217 37 A CA -0.570 51.511 52.037 0.073 0.000 0.840 37 A CB 0.849 19.898 19.000 0.081 0.000 1.179 37 A HN 0.380 nan 8.150 nan 0.000 0.504 38 V N 4.055 124.013 119.914 0.072 0.000 2.409 38 V HA 0.267 4.387 4.120 -0.000 0.000 0.291 38 V C -0.643 175.513 176.094 0.103 0.000 1.020 38 V CA -0.953 61.404 62.300 0.095 0.000 0.848 38 V CB 1.659 33.551 31.823 0.115 0.000 0.990 38 V HN 0.865 nan 8.190 nan 0.000 0.430 39 N N 2.927 121.669 118.700 0.070 0.000 2.462 39 N HA 0.130 4.870 4.740 -0.000 0.000 0.242 39 N C 1.277 176.776 175.510 -0.020 0.000 1.010 39 N CA 0.019 53.089 53.050 0.034 0.000 0.939 39 N CB 1.789 40.273 38.487 -0.004 0.000 1.127 39 N HN 0.784 nan 8.380 nan 0.000 0.509 40 S N 0.724 116.380 115.700 -0.074 0.000 2.442 40 S HA -0.051 4.419 4.470 -0.000 0.000 0.236 40 S C 0.920 175.304 174.600 -0.359 0.000 1.007 40 S CA 0.595 58.547 58.200 -0.413 0.000 0.965 40 S CB -0.298 62.628 63.200 -0.457 0.000 0.773 40 S HN 0.420 nan 8.310 nan 0.000 0.504 41 V N -2.514 117.257 119.914 -0.237 0.000 3.204 41 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 41 V C -1.544 174.391 176.094 -0.265 0.000 1.328 41 V CA -1.082 61.048 62.300 -0.284 0.000 1.035 41 V CB 1.870 33.331 31.823 -0.603 0.000 1.095 41 V HN 0.206 nan 8.190 nan 0.000 0.442 42 Q N 1.992 121.718 119.800 -0.123 0.000 2.397 42 Q HA 0.633 4.973 4.340 -0.000 0.000 0.260 42 Q C -2.147 174.034 176.000 0.301 0.000 1.002 42 Q CA -0.472 55.356 55.803 0.042 0.000 0.716 42 Q CB 1.336 30.106 28.738 0.053 0.000 1.258 42 Q HN 0.729 nan 8.270 nan 0.000 0.477 43 F N -0.079 119.931 119.950 0.099 0.000 2.572 43 F HA 0.354 4.881 4.527 0.000 0.000 0.342 43 F C 1.714 177.541 175.800 0.045 0.000 1.064 43 F CA -1.007 57.064 58.000 0.117 0.000 1.008 43 F CB 1.206 40.288 39.000 0.137 0.000 1.303 43 F HN 0.627 nan 8.300 nan 0.000 0.492 44 S N 0.439 116.292 115.700 0.254 0.000 2.355 44 S HA -0.061 4.409 4.470 -0.000 0.000 0.222 44 S C 0.205 174.764 174.600 -0.068 0.000 1.031 44 S CA 1.318 59.552 58.200 0.056 0.000 0.993 44 S CB -0.787 62.417 63.200 0.008 0.000 0.859 44 S HN 0.822 nan 8.310 nan 0.000 0.453 45 N N -0.274 118.383 118.700 -0.072 0.000 3.364 45 N HA 0.399 5.139 4.740 -0.000 0.000 0.294 45 N C -1.170 174.273 175.510 -0.111 0.000 1.562 45 N CA -0.880 51.982 53.050 -0.314 0.000 0.862 45 N CB 0.157 38.084 38.487 -0.934 0.000 1.691 45 N HN 0.414 nan 8.380 nan 0.000 0.572 46 H N -2.453 116.552 119.070 -0.107 0.000 2.511 46 H HA 0.356 4.912 4.556 -0.000 0.000 0.346 46 H C 0.825 176.153 175.328 -0.000 0.000 1.128 46 H CA 0.012 56.016 56.048 -0.073 0.000 1.342 46 H CB 0.673 30.383 29.762 -0.087 0.000 1.470 46 H HN 0.732 nan 8.280 nan 0.000 0.546 47 T N -0.644 113.857 114.554 -0.088 0.000 3.026 47 T HA -0.144 4.206 4.350 -0.000 0.000 0.271 47 T C 2.037 176.812 174.700 0.124 0.000 1.149 47 T CA 0.845 62.786 62.100 -0.266 0.000 1.088 47 T CB -0.868 67.607 68.868 -0.654 0.000 0.857 47 T HN 0.806 nan 8.240 nan 0.000 0.551 48 G N -0.263 108.814 108.800 0.461 0.000 2.471 48 G HA2 0.028 3.988 3.960 -0.000 0.000 0.219 48 G HA3 0.028 3.988 3.960 -0.000 0.000 0.219 48 G C 0.255 175.232 174.900 0.129 0.000 1.125 48 G CA -0.164 45.119 45.100 0.304 0.000 0.775 48 G HN 0.592 nan 8.290 nan 0.000 0.548 49 Y N 0.546 120.844 120.300 -0.003 0.000 2.379 49 Y HA 0.169 4.719 4.550 -0.000 0.000 0.337 49 Y C 2.108 178.027 175.900 0.031 0.000 1.238 49 Y CA 0.004 58.087 58.100 -0.028 0.000 1.405 49 Y CB 1.106 39.529 38.460 -0.061 0.000 1.310 49 Y HN -0.016 nan 8.280 nan 0.000 0.569 50 S N 0.035 115.790 115.700 0.093 0.000 2.370 50 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 50 S C 0.085 174.515 174.600 -0.283 0.000 1.033 50 S CA 1.145 59.262 58.200 -0.138 0.000 1.011 50 S CB -0.312 62.739 63.200 -0.247 0.000 0.852 50 S HN 0.535 nan 8.310 nan 0.000 0.457 51 H N -0.915 118.247 119.070 0.153 0.000 2.731 51 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 51 H C -0.663 174.753 175.328 0.147 0.000 1.168 51 H CA -0.851 55.231 56.048 0.056 0.000 1.181 51 H CB 1.498 31.245 29.762 -0.025 0.000 1.743 51 H HN 0.461 nan 8.280 nan 0.000 0.547 52 W N 0.810 122.128 121.300 0.030 0.000 3.953 52 W HA 0.467 5.127 4.660 -0.000 0.000 0.286 52 W C -2.108 174.308 176.519 -0.171 0.000 1.256 52 W CA -0.804 56.490 57.345 -0.084 0.000 1.244 52 W CB 1.003 30.400 29.460 -0.105 0.000 1.262 52 W HN 0.444 nan 8.180 nan 0.000 0.522 53 K N 1.820 122.127 120.400 -0.155 0.000 2.395 53 K HA 0.883 5.203 4.320 -0.000 0.000 0.245 53 K C -0.077 176.497 176.600 -0.043 0.000 1.017 53 K CA -0.791 55.311 56.287 -0.308 0.000 0.852 53 K CB 2.694 35.072 32.500 -0.203 0.000 1.311 53 K HN 0.859 nan 8.250 nan 0.000 0.452 54 G N 0.327 109.113 108.800 -0.024 0.000 2.341 54 G HA2 0.088 4.048 3.960 -0.000 0.000 0.293 54 G HA3 0.088 4.048 3.960 -0.000 0.000 0.293 54 G C -2.071 173.002 174.900 0.288 0.000 1.298 54 G CA -0.768 44.496 45.100 0.275 0.000 0.868 54 G HN 0.426 nan 8.290 nan 0.000 0.540 55 Q N -0.774 119.265 119.800 0.399 0.000 2.359 55 Q HA 0.824 5.164 4.340 -0.000 0.000 0.275 55 Q C -0.804 175.403 176.000 0.344 0.000 1.082 55 Q CA -1.033 54.941 55.803 0.285 0.000 0.849 55 Q CB 2.458 31.286 28.738 0.149 0.000 1.377 55 Q HN 0.851 nan 8.270 nan 0.000 0.452 56 V N 0.623 120.672 119.914 0.224 0.000 3.001 56 V HA 0.512 4.632 4.120 -0.000 0.000 0.314 56 V C -0.596 175.516 176.094 0.030 0.000 1.099 56 V CA -0.979 61.401 62.300 0.133 0.000 0.989 56 V CB 1.858 33.789 31.823 0.181 0.000 1.040 56 V HN 0.622 nan 8.190 nan 0.000 0.434 57 L N 2.858 124.028 121.223 -0.088 0.000 2.331 57 L HA 0.602 4.942 4.340 -0.000 0.000 0.275 57 L C -0.054 176.827 176.870 0.019 0.000 1.022 57 L CA -0.029 54.785 54.840 -0.042 0.000 0.812 57 L CB 1.684 43.711 42.059 -0.052 0.000 1.257 57 L HN 0.957 nan 8.230 nan 0.000 0.435 58 N N -1.421 117.368 118.700 0.149 0.000 2.457 58 N HA 0.353 5.093 4.740 -0.000 0.000 0.290 58 N C 0.561 176.231 175.510 0.267 0.000 1.232 58 N CA -0.405 52.764 53.050 0.198 0.000 0.852 58 N CB 0.796 39.353 38.487 0.116 0.000 1.313 58 N HN 0.439 nan 8.380 nan 0.000 0.522 59 S N -0.520 115.301 115.700 0.201 0.000 2.400 59 S HA -0.277 4.193 4.470 -0.000 0.000 0.234 59 S C 0.776 175.417 174.600 0.068 0.000 1.049 59 S CA 1.746 60.001 58.200 0.091 0.000 1.039 59 S CB -0.642 62.579 63.200 0.035 0.000 0.856 59 S HN 0.676 nan 8.310 nan 0.000 0.465 60 D N 1.517 121.965 120.400 0.079 0.000 2.097 60 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 60 D C 2.150 178.499 176.300 0.081 0.000 0.984 60 D CA 1.217 55.256 54.000 0.064 0.000 0.826 60 D CB -0.425 40.408 40.800 0.055 0.000 0.973 60 D HN 0.614 nan 8.370 nan 0.000 0.460 61 E N 0.188 120.454 120.200 0.110 0.000 2.110 61 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 61 E C 2.079 178.767 176.600 0.146 0.000 0.988 61 E CA 0.396 56.867 56.400 0.119 0.000 0.804 61 E CB -0.095 29.680 29.700 0.125 0.000 0.745 61 E HN 0.157 nan 8.360 nan 0.000 0.458 62 L N 1.407 122.742 121.223 0.186 0.000 2.109 62 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 62 L C 2.438 179.350 176.870 0.070 0.000 1.086 62 L CA 1.766 56.683 54.840 0.129 0.000 0.760 62 L CB -0.508 41.494 42.059 -0.094 0.000 0.910 62 L HN -0.025 nan 8.230 nan 0.000 0.437 63 Q N 0.124 119.957 119.800 0.054 0.000 2.061 63 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 63 Q C 2.166 178.224 176.000 0.096 0.000 0.984 63 Q CA 2.250 58.100 55.803 0.078 0.000 0.846 63 Q CB -0.302 28.466 28.738 0.050 0.000 0.902 63 Q HN 0.625 nan 8.270 nan 0.000 0.421 64 E N -0.399 119.844 120.200 0.072 0.000 2.068 64 E HA -0.254 4.096 4.350 -0.000 0.000 0.207 64 E C 1.967 178.600 176.600 0.056 0.000 1.032 64 E CA 1.858 58.291 56.400 0.054 0.000 0.839 64 E CB -0.318 29.413 29.700 0.051 0.000 0.758 64 E HN 0.404 nan 8.360 nan 0.000 0.457 65 L N -0.418 120.854 121.223 0.081 0.000 1.989 65 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 65 L C 2.605 179.534 176.870 0.098 0.000 1.071 65 L CA 1.542 56.433 54.840 0.085 0.000 0.749 65 L CB -0.744 41.381 42.059 0.109 0.000 0.890 65 L HN 0.254 nan 8.230 nan 0.000 0.431 66 Y N 1.253 121.553 120.300 0.000 0.000 2.165 66 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 66 Y C 2.316 178.216 175.900 -0.000 0.000 1.155 66 Y CA 1.722 59.820 58.100 -0.003 0.000 1.164 66 Y CB -0.378 38.061 38.460 -0.035 0.000 0.978 66 Y HN 0.235 nan 8.280 nan 0.000 0.513 67 D N -0.683 119.699 120.400 -0.031 0.000 2.104 67 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 67 D C 2.420 178.639 176.300 -0.135 0.000 0.994 67 D CA 1.558 55.498 54.000 -0.100 0.000 0.830 67 D CB -0.962 39.827 40.800 -0.019 0.000 0.959 67 D HN 0.487 nan 8.370 nan 0.000 0.452 68 G N 0.846 109.599 108.800 -0.078 0.000 2.553 68 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 68 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 68 G C 1.742 176.571 174.900 -0.117 0.000 1.195 68 G CA 0.897 45.952 45.100 -0.075 0.000 0.779 68 G HN 0.286 nan 8.290 nan 0.000 0.577 69 L N -0.007 121.142 121.223 -0.124 0.000 2.017 69 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 69 L C 2.755 179.488 176.870 -0.229 0.000 1.073 69 L CA 1.514 56.274 54.840 -0.134 0.000 0.745 69 L CB -0.444 41.572 42.059 -0.072 0.000 0.894 69 L HN 0.144 nan 8.230 nan 0.000 0.432 70 K N 1.112 121.292 120.400 -0.366 0.000 1.987 70 K HA -0.194 4.126 4.320 -0.000 0.000 0.216 70 K C 1.989 178.424 176.600 -0.275 0.000 1.051 70 K CA 1.817 57.893 56.287 -0.352 0.000 0.942 70 K CB -0.830 31.428 32.500 -0.402 0.000 0.722 70 K HN 0.126 nan 8.250 nan 0.000 0.444 71 L N 0.784 121.853 121.223 -0.258 0.000 2.103 71 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 71 L C 1.788 178.356 176.870 -0.502 0.000 1.080 71 L CA 1.525 56.187 54.840 -0.297 0.000 0.764 71 L CB -0.517 41.431 42.059 -0.184 0.000 0.890 71 L HN 0.331 nan 8.230 nan 0.000 0.435 72 N N -1.634 116.836 118.700 -0.384 0.000 2.336 72 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 72 N C -0.167 175.165 175.510 -0.297 0.000 1.113 72 N CA 0.236 53.080 53.050 -0.343 0.000 0.858 72 N CB 0.174 38.570 38.487 -0.151 0.000 0.970 72 N HN 0.354 nan 8.380 nan 0.000 0.471 73 H N -1.336 117.687 119.070 -0.078 0.000 2.886 73 H HA -0.074 4.482 4.556 -0.000 0.000 0.294 73 H C 0.567 175.843 175.328 -0.086 0.000 1.246 73 H CA 0.732 56.734 56.048 -0.077 0.000 1.142 73 H CB -2.029 27.698 29.762 -0.058 0.000 1.358 73 H HN 0.135 nan 8.280 nan 0.000 0.406 74 V N -1.606 118.290 119.914 -0.031 0.000 3.176 74 V HA 0.123 4.243 4.120 -0.000 0.000 0.332 74 V C 1.164 177.175 176.094 -0.138 0.000 1.414 74 V CA 0.109 62.364 62.300 -0.076 0.000 1.133 74 V CB 0.690 32.475 31.823 -0.064 0.000 1.088 74 V HN 0.410 nan 8.190 nan 0.000 0.473 75 N N 1.764 120.413 118.700 -0.084 0.000 3.245 75 N HA 0.191 4.931 4.740 -0.000 0.000 0.296 75 N C -0.366 175.124 175.510 -0.033 0.000 1.254 75 N CA 0.027 53.093 53.050 0.026 0.000 1.190 75 N CB 0.344 38.813 38.487 -0.029 0.000 1.460 75 N HN 0.739 nan 8.380 nan 0.000 0.538 76 Q N 1.432 120.981 119.800 -0.419 0.000 2.275 76 Q HA 0.384 4.724 4.340 -0.000 0.000 0.266 76 Q C -1.372 174.235 176.000 -0.655 0.000 1.002 76 Q CA -0.555 55.060 55.803 -0.313 0.000 0.761 76 Q CB 1.570 30.198 28.738 -0.183 0.000 1.255 76 Q HN 0.383 nan 8.270 nan 0.000 0.446 77 Y N -0.178 120.155 120.300 0.054 0.000 2.662 77 Y HA 0.382 4.933 4.550 0.000 0.000 0.335 77 Y C 0.640 176.571 175.900 0.051 0.000 1.066 77 Y CA -0.858 57.282 58.100 0.065 0.000 1.116 77 Y CB 1.525 40.028 38.460 0.072 0.000 1.308 77 Y HN 0.517 nan 8.280 nan 0.000 0.502 78 D N -1.126 119.430 120.400 0.260 0.000 2.469 78 D HA 0.099 4.739 4.640 -0.000 0.000 0.240 78 D C -0.832 175.421 176.300 -0.079 0.000 1.087 78 D CA 0.859 54.925 54.000 0.111 0.000 0.876 78 D CB 0.893 41.824 40.800 0.218 0.000 1.160 78 D HN 0.328 nan 8.370 nan 0.000 0.497 79 Y N -0.290 120.112 120.300 0.170 0.000 2.638 79 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 79 Y C -0.448 175.488 175.900 0.061 0.000 1.084 79 Y CA -0.973 57.194 58.100 0.112 0.000 1.068 79 Y CB 2.243 40.738 38.460 0.058 0.000 1.294 79 Y HN -0.430 nan 8.280 nan 0.000 0.480 80 V N 2.610 122.663 119.914 0.231 0.000 2.668 80 V HA 0.461 4.581 4.120 -0.000 0.000 0.304 80 V C -1.677 174.538 176.094 0.203 0.000 1.071 80 V CA -0.617 61.714 62.300 0.051 0.000 0.894 80 V CB 2.146 33.849 31.823 -0.198 0.000 1.008 80 V HN 0.488 nan 8.190 nan 0.000 0.425 81 L N 5.310 126.599 121.223 0.109 0.000 2.376 81 L HA 0.921 5.261 4.340 -0.000 0.000 0.275 81 L C -0.074 176.886 176.870 0.150 0.000 0.987 81 L CA 0.209 55.144 54.840 0.159 0.000 0.828 81 L CB 2.116 44.208 42.059 0.054 0.000 1.249 81 L HN 0.893 nan 8.230 nan 0.000 0.409 82 T N 1.282 115.991 114.554 0.260 0.000 2.893 82 T HA 0.962 5.312 4.350 -0.000 0.000 0.291 82 T C -0.141 174.704 174.700 0.241 0.000 1.028 82 T CA -0.043 62.196 62.100 0.231 0.000 0.995 82 T CB 1.895 70.924 68.868 0.268 0.000 1.051 82 T HN 0.823 nan 8.240 nan 0.000 0.470 83 G N 0.482 109.422 108.800 0.233 0.000 3.265 83 G HA2 0.415 4.375 3.960 -0.000 0.000 0.171 83 G HA3 0.415 4.375 3.960 -0.000 0.000 0.171 83 G C -1.113 173.960 174.900 0.288 0.000 1.110 83 G CA -0.947 44.302 45.100 0.248 0.000 0.855 83 G HN 0.794 nan 8.290 nan 0.000 0.658 84 Y N 2.170 122.546 120.300 0.127 0.000 2.865 84 Y HA 0.331 4.881 4.550 -0.000 0.000 0.338 84 Y C -0.007 175.931 175.900 0.064 0.000 1.269 84 Y CA 1.327 59.485 58.100 0.096 0.000 1.585 84 Y CB 0.106 38.563 38.460 -0.004 0.000 1.224 84 Y HN 0.357 nan 8.280 nan 0.000 0.554 85 T N 6.886 121.267 114.554 -0.289 0.000 2.889 85 T HA 0.400 4.750 4.350 -0.000 0.000 0.315 85 T C 0.161 174.678 174.700 -0.304 0.000 1.291 85 T CA -1.008 60.967 62.100 -0.208 0.000 1.028 85 T CB 1.834 70.733 68.868 0.052 0.000 1.235 85 T HN 0.620 nan 8.240 nan 0.000 0.491 86 R N 0.009 120.409 120.500 -0.167 0.000 2.509 86 R HA 0.212 4.552 4.340 -0.000 0.000 0.297 86 R C -0.429 175.880 176.300 0.014 0.000 0.951 86 R CA -0.312 55.750 56.100 -0.064 0.000 1.103 86 R CB 0.650 30.974 30.300 0.041 0.000 1.283 86 R HN 0.451 nan 8.270 nan 0.000 0.534 87 D N 1.685 122.096 120.400 0.019 0.000 2.392 87 D HA 0.044 4.684 4.640 -0.000 0.000 0.228 87 D C 0.614 176.976 176.300 0.103 0.000 1.074 87 D CA -0.098 53.950 54.000 0.079 0.000 0.838 87 D CB 1.551 42.416 40.800 0.109 0.000 1.067 87 D HN -0.068 nan 8.370 nan 0.000 0.511 88 K N 2.231 122.666 120.400 0.059 0.000 2.097 88 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 88 K C 1.253 177.865 176.600 0.020 0.000 1.049 88 K CA 1.201 57.501 56.287 0.020 0.000 0.933 88 K CB 0.164 32.674 32.500 0.017 0.000 0.717 88 K HN 0.193 nan 8.250 nan 0.000 0.442 89 S N 0.779 116.510 115.700 0.051 0.000 2.353 89 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 89 S C 1.551 176.172 174.600 0.035 0.000 1.035 89 S CA 1.485 59.708 58.200 0.038 0.000 1.025 89 S CB -0.558 62.679 63.200 0.062 0.000 0.902 89 S HN 0.411 nan 8.310 nan 0.000 0.440 90 F N 2.089 122.012 119.950 -0.045 0.000 2.043 90 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 90 F C 2.087 177.829 175.800 -0.095 0.000 1.121 90 F CA 1.370 59.337 58.000 -0.055 0.000 1.199 90 F CB -0.650 38.330 39.000 -0.034 0.000 0.968 90 F HN 0.134 nan 8.300 nan 0.000 0.478 91 L N 0.636 121.887 121.223 0.045 0.000 2.013 91 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 91 L C 2.480 179.226 176.870 -0.206 0.000 1.073 91 L CA 2.194 56.953 54.840 -0.134 0.000 0.753 91 L CB -1.517 40.394 42.059 -0.247 0.000 0.890 91 L HN 0.212 nan 8.230 nan 0.000 0.432 92 A N -0.511 122.217 122.820 -0.155 0.000 1.849 92 A HA -0.354 3.966 4.320 -0.000 0.000 0.217 92 A C 2.464 179.944 177.584 -0.173 0.000 1.202 92 A CA 2.705 54.659 52.037 -0.138 0.000 0.629 92 A CB -0.938 18.007 19.000 -0.090 0.000 0.834 92 A HN 0.635 nan 8.150 nan 0.000 0.447 93 M N -0.263 119.216 119.600 -0.201 0.000 2.106 93 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 93 M C 1.898 177.997 176.300 -0.335 0.000 1.068 93 M CA 2.308 57.458 55.300 -0.249 0.000 1.100 93 M CB -0.385 32.052 32.600 -0.271 0.000 1.351 93 M HN 0.182 nan 8.290 nan 0.000 0.404 94 V N -0.054 119.613 119.914 -0.411 0.000 2.324 94 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 94 V C 2.355 178.242 176.094 -0.345 0.000 1.060 94 V CA 1.952 63.994 62.300 -0.429 0.000 1.042 94 V CB -0.887 30.711 31.823 -0.375 0.000 0.650 94 V HN 0.487 nan 8.190 nan 0.000 0.450 95 V N 0.293 120.060 119.914 -0.245 0.000 2.233 95 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 95 V C 2.293 178.280 176.094 -0.178 0.000 1.050 95 V CA 2.387 64.585 62.300 -0.171 0.000 1.010 95 V CB -0.862 30.902 31.823 -0.098 0.000 0.637 95 V HN 0.547 nan 8.190 nan 0.000 0.444 96 D N 0.145 120.443 120.400 -0.170 0.000 2.133 96 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 96 D C 2.021 178.205 176.300 -0.194 0.000 1.001 96 D CA 1.611 55.523 54.000 -0.147 0.000 0.844 96 D CB -0.381 40.341 40.800 -0.130 0.000 0.944 96 D HN 0.408 nan 8.370 nan 0.000 0.447 97 I N 0.447 120.826 120.570 -0.319 0.000 2.127 97 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 97 I C 2.410 178.334 176.117 -0.322 0.000 1.075 97 I CA 0.835 61.852 61.300 -0.471 0.000 1.334 97 I CB -0.478 37.066 38.000 -0.760 0.000 1.040 97 I HN -0.062 nan 8.210 nan 0.000 0.405 98 V N 0.626 120.340 119.914 -0.333 0.000 2.278 98 V HA -0.353 3.767 4.120 -0.000 0.000 0.251 98 V C 2.452 178.459 176.094 -0.145 0.000 1.062 98 V CA 2.046 64.167 62.300 -0.297 0.000 1.038 98 V CB -0.903 30.673 31.823 -0.411 0.000 0.646 98 V HN 0.509 nan 8.190 nan 0.000 0.447 99 Q N -0.563 119.172 119.800 -0.109 0.000 2.079 99 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 99 Q C 2.412 178.396 176.000 -0.025 0.000 0.974 99 Q CA 1.636 57.411 55.803 -0.047 0.000 0.840 99 Q CB -0.212 28.504 28.738 -0.037 0.000 0.898 99 Q HN 0.754 nan 8.270 nan 0.000 0.430 100 E N 0.863 121.045 120.200 -0.030 0.000 2.118 100 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 100 E C 1.889 178.517 176.600 0.047 0.000 0.992 100 E CA 0.841 57.254 56.400 0.021 0.000 0.804 100 E CB 0.004 29.738 29.700 0.056 0.000 0.741 100 E HN 0.318 nan 8.360 nan 0.000 0.458 101 L N 0.333 121.579 121.223 0.038 0.000 2.072 101 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 101 L C 2.646 179.543 176.870 0.044 0.000 1.079 101 L CA 0.991 55.875 54.840 0.074 0.000 0.752 101 L CB -0.303 41.808 42.059 0.086 0.000 0.906 101 L HN 0.010 nan 8.230 nan 0.000 0.436 102 K N -0.286 120.123 120.400 0.016 0.000 2.209 102 K HA -0.207 4.113 4.320 -0.000 0.000 0.204 102 K C 2.191 178.802 176.600 0.019 0.000 1.048 102 K CA 1.128 57.425 56.287 0.017 0.000 0.940 102 K CB 0.051 32.561 32.500 0.016 0.000 0.729 102 K HN 0.185 nan 8.250 nan 0.000 0.451 103 Q N 0.765 120.577 119.800 0.020 0.000 2.020 103 Q HA -0.120 4.219 4.340 -0.000 0.000 0.198 103 Q C 1.925 177.937 176.000 0.021 0.000 0.974 103 Q CA 1.548 57.363 55.803 0.019 0.000 0.829 103 Q CB 0.021 28.771 28.738 0.019 0.000 0.894 103 Q HN 0.302 nan 8.270 nan 0.000 0.433 104 Q N -0.035 119.783 119.800 0.030 0.000 2.061 104 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 104 Q C 0.425 176.438 176.000 0.021 0.000 0.984 104 Q CA 1.095 56.915 55.803 0.028 0.000 0.846 104 Q CB -0.136 28.628 28.738 0.044 0.000 0.902 104 Q HN 0.291 nan 8.270 nan 0.000 0.421 105 N N 0.070 118.786 118.700 0.026 0.000 2.573 105 N HA 0.144 4.884 4.740 -0.000 0.000 0.262 105 N C -2.466 173.051 175.510 0.011 0.000 1.029 105 N CA -1.790 51.271 53.050 0.017 0.000 0.882 105 N CB 1.521 40.021 38.487 0.022 0.000 1.204 105 N HN -0.217 nan 8.380 nan 0.000 0.519 106 P HA -0.053 nan 4.420 nan 0.000 0.220 106 P C 0.778 178.076 177.300 -0.004 0.000 1.148 106 P CA 0.868 63.970 63.100 0.004 0.000 0.803 106 P CB 0.216 31.919 31.700 0.004 0.000 0.782 107 R N -0.975 119.518 120.500 -0.011 0.000 2.313 107 R HA 0.127 4.467 4.340 -0.000 0.000 0.199 107 R C 0.935 177.194 176.300 -0.069 0.000 0.958 107 R CA -0.233 55.850 56.100 -0.028 0.000 1.047 107 R CB -0.669 29.619 30.300 -0.019 0.000 0.955 107 R HN 0.290 nan 8.270 nan 0.000 0.481 108 L N 1.633 122.823 121.223 -0.055 0.000 2.485 108 L HA 0.048 4.388 4.340 -0.000 0.000 0.275 108 L C -0.520 176.280 176.870 -0.116 0.000 1.207 108 L CA 0.074 54.857 54.840 -0.094 0.000 0.855 108 L CB 0.746 42.795 42.059 -0.016 0.000 1.114 108 L HN -0.249 nan 8.230 nan 0.000 0.485 109 V N 5.790 125.555 119.914 -0.249 0.000 2.495 109 V HA 0.249 4.369 4.120 -0.000 0.000 0.298 109 V C -0.762 175.401 176.094 0.115 0.000 1.031 109 V CA -0.443 61.788 62.300 -0.115 0.000 0.871 109 V CB 1.385 33.071 31.823 -0.229 0.000 0.988 109 V HN 0.665 nan 8.190 nan 0.000 0.432 110 Y N 4.552 124.865 120.300 0.023 0.000 2.356 110 Y HA 0.641 5.191 4.550 -0.000 0.000 0.334 110 Y C -0.526 175.419 175.900 0.075 0.000 0.958 110 Y CA -0.971 57.158 58.100 0.049 0.000 1.196 110 Y CB 1.598 40.068 38.460 0.016 0.000 1.137 110 Y HN 0.434 nan 8.280 nan 0.000 0.485 111 V N 6.970 127.062 119.914 0.297 0.000 2.406 111 V HA 0.115 4.235 4.120 -0.000 0.000 0.272 111 V C -0.156 175.907 176.094 -0.052 0.000 1.043 111 V CA -0.562 61.768 62.300 0.049 0.000 0.915 111 V CB 0.830 32.704 31.823 0.086 0.000 0.988 111 V HN 0.908 nan 8.190 nan 0.000 0.466 112 C N 5.043 124.176 119.300 -0.279 0.000 2.301 112 C HA 0.559 5.019 4.460 -0.000 0.000 0.323 112 C C -0.325 174.650 174.990 -0.024 0.000 1.265 112 C CA -0.629 58.271 59.018 -0.197 0.000 1.503 112 C CB 0.398 27.857 27.740 -0.468 0.000 2.195 112 C HN 0.909 nan 8.230 nan 0.000 0.477 113 D N 7.389 127.836 120.400 0.078 0.000 2.443 113 D HA 0.346 4.986 4.640 -0.000 0.000 0.221 113 D C -1.895 174.427 176.300 0.035 0.000 1.097 113 D CA -1.993 52.049 54.000 0.070 0.000 0.865 113 D CB 1.417 42.285 40.800 0.114 0.000 1.034 113 D HN 0.496 nan 8.370 nan 0.000 0.511 114 P HA -0.011 nan 4.420 nan 0.000 0.235 114 P C -0.135 176.886 177.300 -0.465 0.000 1.720 114 P CA -0.255 62.583 63.100 -0.438 0.000 1.003 114 P CB -0.160 31.325 31.700 -0.357 0.000 1.968 115 V N 3.167 122.940 119.914 -0.234 0.000 2.409 115 V HA 0.002 4.122 4.120 -0.000 0.000 0.270 115 V C 1.602 177.617 176.094 -0.131 0.000 1.019 115 V CA 1.110 63.383 62.300 -0.045 0.000 1.066 115 V CB -0.474 31.469 31.823 0.199 0.000 1.021 115 V HN 0.394 nan 8.190 nan 0.000 0.476 116 M N 2.937 122.411 119.600 -0.209 0.000 2.049 116 M HA 0.392 4.872 4.480 -0.000 0.000 0.223 116 M C 0.893 176.928 176.300 -0.442 0.000 1.356 116 M CA 0.609 55.773 55.300 -0.226 0.000 1.017 116 M CB 1.247 33.698 32.600 -0.249 0.000 1.639 116 M HN 0.678 nan 8.290 nan 0.000 0.583 117 G N -0.377 108.105 108.800 -0.530 0.000 2.721 117 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 117 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 117 G C -2.330 172.208 174.900 -0.604 0.000 1.383 117 G CA -0.273 44.397 45.100 -0.718 0.000 0.788 117 G HN 0.017 nan 8.290 nan 0.000 0.500 118 D N -0.588 119.483 120.400 -0.549 0.000 2.498 118 D HA 0.452 5.092 4.640 -0.000 0.000 0.247 118 D C 0.140 176.112 176.300 -0.546 0.000 1.070 118 D CA -0.404 53.422 54.000 -0.290 0.000 0.842 118 D CB 1.800 42.597 40.800 -0.005 0.000 1.361 118 D HN 0.394 nan 8.370 nan 0.000 0.484 119 Q N 1.750 121.387 119.800 -0.272 0.000 2.735 119 Q HA 0.246 4.586 4.340 -0.000 0.000 0.380 119 Q C -0.302 175.614 176.000 -0.140 0.000 1.060 119 Q CA -0.684 54.981 55.803 -0.231 0.000 1.025 119 Q CB 0.189 28.920 28.738 -0.012 0.000 1.350 119 Q HN 0.249 nan 8.270 nan 0.000 0.424 120 R N 0.055 120.459 120.500 -0.161 0.000 2.604 120 R HA 0.474 4.813 4.340 -0.000 0.000 0.287 120 R C -0.729 175.518 176.300 -0.089 0.000 0.970 120 R CA -0.538 55.506 56.100 -0.094 0.000 0.946 120 R CB 0.508 30.765 30.300 -0.071 0.000 1.127 120 R HN 0.255 nan 8.270 nan 0.000 0.473 121 N N 0.466 119.130 118.700 -0.060 0.000 2.780 121 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 121 N C 0.233 175.717 175.510 -0.044 0.000 1.102 121 N CA 1.624 54.645 53.050 -0.049 0.000 0.697 121 N CB -1.062 37.395 38.487 -0.051 0.000 1.028 121 N HN 1.166 nan 8.380 nan 0.000 0.554 122 G N -0.519 108.258 108.800 -0.039 0.000 3.050 122 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.234 122 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.234 122 G C -0.851 174.031 174.900 -0.030 0.000 1.521 122 G CA -0.036 45.049 45.100 -0.025 0.000 1.090 122 G HN 0.593 nan 8.290 nan 0.000 0.556 123 E N 1.037 121.218 120.200 -0.031 0.000 2.248 123 E HA 0.622 4.972 4.350 -0.000 0.000 0.272 123 E C 0.502 177.025 176.600 -0.128 0.000 1.008 123 E CA -0.427 55.958 56.400 -0.025 0.000 0.856 123 E CB 1.924 31.639 29.700 0.025 0.000 1.120 123 E HN 0.953 nan 8.360 nan 0.000 0.397 124 G N 0.151 108.777 108.800 -0.291 0.000 2.795 124 G HA2 0.692 4.652 3.960 -0.000 0.000 0.267 124 G HA3 0.692 4.652 3.960 -0.000 0.000 0.267 124 G C -1.273 173.290 174.900 -0.562 0.000 1.362 124 G CA -0.537 44.172 45.100 -0.651 0.000 1.048 124 G HN 0.687 nan 8.290 nan 0.000 0.547 125 A N -0.901 121.527 122.820 -0.654 0.000 2.549 125 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 125 A C -0.278 177.223 177.584 -0.139 0.000 1.061 125 A CA -0.643 51.285 52.037 -0.182 0.000 0.690 125 A CB 1.235 20.196 19.000 -0.066 0.000 1.287 125 A HN 0.602 nan 8.150 nan 0.000 0.402 126 M N 1.389 121.082 119.600 0.155 0.000 2.240 126 M HA 0.209 4.689 4.480 -0.000 0.000 0.333 126 M C -0.118 176.224 176.300 0.069 0.000 1.110 126 M CA 0.375 55.739 55.300 0.107 0.000 1.173 126 M CB 0.247 32.918 32.600 0.119 0.000 1.458 126 M HN 0.779 nan 8.290 nan 0.000 0.458 127 Y N 0.496 120.857 120.300 0.102 0.000 2.720 127 Y HA 0.566 5.116 4.550 -0.000 0.000 0.277 127 Y C -0.428 175.522 175.900 0.084 0.000 1.144 127 Y CA -1.319 56.832 58.100 0.085 0.000 1.221 127 Y CB -0.951 37.557 38.460 0.080 0.000 1.163 127 Y HN 0.319 nan 8.280 nan 0.000 0.537 128 V N -3.861 116.187 119.914 0.224 0.000 3.147 128 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 128 V C -3.012 173.142 176.094 0.100 0.000 1.209 128 V CA -3.125 59.252 62.300 0.128 0.000 1.023 128 V CB 1.883 33.731 31.823 0.042 0.000 1.059 128 V HN -0.184 nan 8.190 nan 0.000 0.435 129 P HA 0.172 nan 4.420 nan 0.000 0.266 129 P C -0.202 177.140 177.300 0.070 0.000 1.193 129 P CA 0.347 63.495 63.100 0.080 0.000 0.770 129 P CB 0.412 32.157 31.700 0.075 0.000 0.836 130 D N 0.934 121.372 120.400 0.063 0.000 2.178 130 D HA -0.191 4.449 4.640 -0.000 0.000 0.201 130 D C 1.011 177.341 176.300 0.050 0.000 0.980 130 D CA 1.437 55.468 54.000 0.052 0.000 0.842 130 D CB -0.638 40.188 40.800 0.044 0.000 0.948 130 D HN 0.541 nan 8.370 nan 0.000 0.472 131 D N 0.356 120.785 120.400 0.048 0.000 2.389 131 D HA -0.161 4.479 4.640 -0.000 0.000 0.221 131 D C 1.531 177.860 176.300 0.048 0.000 0.974 131 D CA 0.573 54.598 54.000 0.042 0.000 0.923 131 D CB -0.368 40.455 40.800 0.037 0.000 0.892 131 D HN 0.290 nan 8.370 nan 0.000 0.518 132 L N -0.681 120.588 121.223 0.077 0.000 2.249 132 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 132 L C 2.046 179.034 176.870 0.198 0.000 1.090 132 L CA -0.020 54.893 54.840 0.122 0.000 0.802 132 L CB -0.254 41.924 42.059 0.199 0.000 0.947 132 L HN 0.106 nan 8.230 nan 0.000 0.453 133 L N 1.780 123.083 121.223 0.133 0.000 1.990 133 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 133 L C -0.373 176.550 176.870 0.088 0.000 1.072 133 L CA 2.395 57.289 54.840 0.091 0.000 0.755 133 L CB -1.745 40.319 42.059 0.008 0.000 0.889 133 L HN 0.092 nan 8.230 nan 0.000 0.432 134 P HA -0.152 nan 4.420 nan 0.000 0.215 134 P C 2.007 179.329 177.300 0.037 0.000 1.157 134 P CA 1.920 65.041 63.100 0.035 0.000 0.868 134 P CB -0.113 31.599 31.700 0.021 0.000 0.788 135 V N -0.931 118.998 119.914 0.025 0.000 2.295 135 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 135 V C 2.657 178.739 176.094 -0.021 0.000 1.049 135 V CA 1.853 64.135 62.300 -0.029 0.000 1.024 135 V CB -1.683 30.080 31.823 -0.099 0.000 0.648 135 V HN -0.026 nan 8.190 nan 0.000 0.447 136 Y N -0.175 120.122 120.300 -0.005 0.000 2.181 136 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 136 Y C 2.847 178.736 175.900 -0.018 0.000 1.146 136 Y CA 1.829 59.924 58.100 -0.007 0.000 1.164 136 Y CB -0.152 38.296 38.460 -0.020 0.000 0.982 136 Y HN 0.011 nan 8.280 nan 0.000 0.515 137 R N 0.281 120.866 120.500 0.142 0.000 2.115 137 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 137 R C 1.342 177.665 176.300 0.038 0.000 1.111 137 R CA 1.767 57.904 56.100 0.061 0.000 0.976 137 R CB 0.012 30.328 30.300 0.028 0.000 0.870 137 R HN 0.452 nan 8.270 nan 0.000 0.445 138 E N -1.402 118.817 120.200 0.032 0.000 2.372 138 E HA 0.050 4.400 4.350 -0.000 0.000 0.201 138 E C 1.489 178.097 176.600 0.013 0.000 0.938 138 E CA 0.160 56.570 56.400 0.017 0.000 0.944 138 E CB 0.684 30.389 29.700 0.009 0.000 0.937 138 E HN 0.068 nan 8.360 nan 0.000 0.495 139 K N 0.018 120.422 120.400 0.008 0.000 2.367 139 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 139 K C 1.952 178.563 176.600 0.018 0.000 1.132 139 K CA 0.388 56.674 56.287 -0.001 0.000 0.941 139 K CB 0.722 33.204 32.500 -0.030 0.000 1.052 139 K HN -0.063 nan 8.250 nan 0.000 0.507 140 V N 1.405 121.336 119.914 0.028 0.000 2.278 140 V HA -0.157 3.963 4.120 -0.000 0.000 0.238 140 V C 2.376 178.523 176.094 0.088 0.000 1.039 140 V CA 1.209 63.559 62.300 0.083 0.000 1.017 140 V CB -0.487 31.387 31.823 0.085 0.000 0.657 140 V HN -0.090 nan 8.190 nan 0.000 0.462 141 V N 0.788 120.748 119.914 0.077 0.000 2.370 141 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 141 V C 0.084 176.185 176.094 0.013 0.000 1.068 141 V CA 2.645 64.958 62.300 0.023 0.000 1.061 141 V CB -2.096 29.738 31.823 0.018 0.000 0.656 141 V HN 0.485 nan 8.190 nan 0.000 0.455 142 P HA -0.161 nan 4.420 nan 0.000 0.216 142 P C 1.824 179.146 177.300 0.038 0.000 1.157 142 P CA 1.529 64.647 63.100 0.029 0.000 0.880 142 P CB -0.049 31.668 31.700 0.029 0.000 0.791 143 V N -1.860 118.091 119.914 0.063 0.000 3.623 143 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 143 V C 0.646 176.810 176.094 0.116 0.000 1.248 143 V CA 0.098 62.460 62.300 0.103 0.000 1.156 143 V CB -1.373 30.535 31.823 0.142 0.000 0.870 143 V HN -0.026 nan 8.190 nan 0.000 0.453 144 A N -0.246 122.557 122.820 -0.028 0.000 2.363 144 A HA 0.380 4.700 4.320 -0.000 0.000 0.270 144 A C 0.761 178.280 177.584 -0.109 0.000 1.121 144 A CA -0.152 51.738 52.037 -0.244 0.000 0.800 144 A CB 0.285 19.059 19.000 -0.377 0.000 1.052 144 A HN 0.439 nan 8.150 nan 0.000 0.493 145 D N 0.776 121.119 120.400 -0.096 0.000 2.327 145 D HA 0.180 4.820 4.640 -0.000 0.000 0.205 145 D C -0.038 176.259 176.300 -0.005 0.000 0.989 145 D CA 1.224 55.222 54.000 -0.003 0.000 0.873 145 D CB 0.405 41.233 40.800 0.046 0.000 0.955 145 D HN 0.513 nan 8.370 nan 0.000 0.515 146 I N 1.827 122.359 120.570 -0.063 0.000 2.627 146 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 146 I C -0.771 175.296 176.117 -0.084 0.000 1.202 146 I CA -0.771 60.508 61.300 -0.035 0.000 1.050 146 I CB 2.438 40.447 38.000 0.015 0.000 1.264 146 I HN -0.219 nan 8.210 nan 0.000 0.429 147 I N 2.359 122.890 120.570 -0.065 0.000 2.562 147 I HA 0.674 4.844 4.170 -0.000 0.000 0.301 147 I C 0.190 176.306 176.117 -0.002 0.000 1.003 147 I CA -0.446 60.816 61.300 -0.063 0.000 1.127 147 I CB 2.228 40.178 38.000 -0.084 0.000 1.304 147 I HN 0.594 nan 8.210 nan 0.000 0.446 148 T N 1.499 116.072 114.554 0.032 0.000 3.514 148 T HA 0.456 4.806 4.350 -0.000 0.000 0.259 148 T C -2.383 172.350 174.700 0.055 0.000 1.466 148 T CA -1.526 60.647 62.100 0.121 0.000 1.562 148 T CB -0.011 68.998 68.868 0.236 0.000 0.924 148 T HN 0.523 nan 8.240 nan 0.000 0.678 149 P HA 0.247 nan 4.420 nan 0.000 0.276 149 P C -0.444 176.831 177.300 -0.042 0.000 1.252 149 P CA -0.465 62.606 63.100 -0.048 0.000 0.802 149 P CB 1.042 32.693 31.700 -0.082 0.000 1.035 150 N N 0.139 118.813 118.700 -0.044 0.000 2.524 150 N HA -0.005 4.735 4.740 -0.000 0.000 0.283 150 N C 1.406 176.914 175.510 -0.003 0.000 1.142 150 N CA -0.424 52.620 53.050 -0.011 0.000 0.984 150 N CB 0.687 39.193 38.487 0.032 0.000 1.155 150 N HN 0.440 nan 8.380 nan 0.000 0.467 151 Q N 2.644 122.455 119.800 0.018 0.000 2.062 151 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 151 Q C 1.485 177.515 176.000 0.050 0.000 0.996 151 Q CA 1.856 57.673 55.803 0.023 0.000 0.859 151 Q CB -0.141 28.621 28.738 0.040 0.000 0.920 151 Q HN 0.768 nan 8.270 nan 0.000 0.415 152 F N 1.564 121.473 119.950 -0.069 0.000 2.011 152 F HA -0.262 4.265 4.527 -0.000 0.000 0.296 152 F C 1.970 177.712 175.800 -0.097 0.000 1.144 152 F CA 2.441 60.393 58.000 -0.079 0.000 1.185 152 F CB -0.567 38.373 39.000 -0.100 0.000 0.961 152 F HN 0.200 nan 8.300 nan 0.000 0.485 153 E N 0.326 120.399 120.200 -0.211 0.000 2.070 153 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 153 E C 2.352 178.786 176.600 -0.276 0.000 1.004 153 E CA 1.342 57.537 56.400 -0.343 0.000 0.805 153 E CB -0.637 28.937 29.700 -0.210 0.000 0.744 153 E HN 0.525 nan 8.360 nan 0.000 0.451 154 A N 1.602 124.322 122.820 -0.166 0.000 1.892 154 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 154 A C 1.997 179.499 177.584 -0.137 0.000 1.188 154 A CA 1.949 53.909 52.037 -0.129 0.000 0.631 154 A CB -0.575 18.375 19.000 -0.084 0.000 0.822 154 A HN 0.243 nan 8.150 nan 0.000 0.447 155 E N -0.763 119.350 120.200 -0.144 0.000 2.031 155 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 155 E C 1.967 178.456 176.600 -0.186 0.000 0.994 155 E CA 1.214 57.538 56.400 -0.127 0.000 0.800 155 E CB -0.385 29.256 29.700 -0.098 0.000 0.752 155 E HN 0.449 nan 8.360 nan 0.000 0.447 156 L N 1.063 122.088 121.223 -0.330 0.000 2.051 156 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 156 L C 2.191 178.937 176.870 -0.205 0.000 1.076 156 L CA 1.583 56.215 54.840 -0.348 0.000 0.758 156 L CB -0.252 41.479 42.059 -0.548 0.000 0.890 156 L HN 0.134 nan 8.230 nan 0.000 0.433 157 L N -1.713 119.404 121.223 -0.177 0.000 2.023 157 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 157 L C 2.226 179.051 176.870 -0.076 0.000 1.073 157 L CA 1.607 56.381 54.840 -0.110 0.000 0.745 157 L CB -1.092 40.904 42.059 -0.104 0.000 0.900 157 L HN 0.384 nan 8.230 nan 0.000 0.435 158 T N -2.505 112.004 114.554 -0.075 0.000 3.227 158 T HA 0.114 4.464 4.350 -0.000 0.000 0.257 158 T C 1.485 176.159 174.700 -0.043 0.000 1.162 158 T CA 0.396 62.467 62.100 -0.049 0.000 1.051 158 T CB -0.264 68.578 68.868 -0.044 0.000 0.953 158 T HN 0.543 nan 8.240 nan 0.000 0.535 159 G N 1.492 110.255 108.800 -0.060 0.000 2.200 159 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 159 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 159 G C 0.403 175.283 174.900 -0.034 0.000 0.993 159 G CA 0.758 45.828 45.100 -0.050 0.000 0.701 159 G HN 0.670 nan 8.290 nan 0.000 0.524 160 R N -0.989 119.494 120.500 -0.028 0.000 2.936 160 R HA 0.835 5.175 4.340 -0.000 0.000 0.218 160 R C -0.134 176.175 176.300 0.014 0.000 1.528 160 R CA -0.728 55.374 56.100 0.004 0.000 1.005 160 R CB 0.868 31.181 30.300 0.021 0.000 2.099 160 R HN 0.114 nan 8.270 nan 0.000 0.527 161 K N 0.922 121.366 120.400 0.073 0.000 2.550 161 K HA 0.307 4.627 4.320 -0.000 0.000 0.252 161 K C -1.306 175.428 176.600 0.223 0.000 0.943 161 K CA -0.532 55.820 56.287 0.107 0.000 0.806 161 K CB 1.227 33.779 32.500 0.086 0.000 1.289 161 K HN 0.309 nan 8.250 nan 0.000 0.435 162 I N 4.760 125.418 120.570 0.147 0.000 2.472 162 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 162 I C 0.712 176.936 176.117 0.180 0.000 1.016 162 I CA -0.199 61.139 61.300 0.063 0.000 1.348 162 I CB 0.796 38.790 38.000 -0.010 0.000 1.417 162 I HN 0.827 nan 8.210 nan 0.000 0.521 163 H N 1.724 120.797 119.070 0.004 0.000 3.334 163 H HA 0.318 4.874 4.556 0.000 0.000 0.256 163 H C -0.322 175.008 175.328 0.004 0.000 1.162 163 H CA -0.306 55.745 56.048 0.005 0.000 1.030 163 H CB 0.127 29.892 29.762 0.005 0.000 2.151 163 H HN 0.575 nan 8.280 nan 0.000 0.742 164 S N -0.662 114.935 115.700 -0.170 0.000 2.578 164 S HA 0.104 4.574 4.470 -0.000 0.000 0.272 164 S C 0.552 175.088 174.600 -0.107 0.000 1.145 164 S CA -0.540 57.592 58.200 -0.114 0.000 0.835 164 S CB 2.902 66.021 63.200 -0.134 0.000 1.104 164 S HN 0.163 nan 8.310 nan 0.000 0.458 165 Q N 0.772 120.534 119.800 -0.062 0.000 2.061 165 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 165 Q C 1.698 177.662 176.000 -0.060 0.000 0.984 165 Q CA 2.197 57.971 55.803 -0.048 0.000 0.846 165 Q CB -0.318 28.402 28.738 -0.030 0.000 0.902 165 Q HN 0.847 nan 8.270 nan 0.000 0.421 166 E N -0.098 120.063 120.200 -0.066 0.000 2.026 166 E HA -0.267 4.083 4.350 -0.000 0.000 0.206 166 E C 1.921 178.466 176.600 -0.090 0.000 1.028 166 E CA 1.573 57.935 56.400 -0.064 0.000 0.845 166 E CB -0.016 29.648 29.700 -0.061 0.000 0.772 166 E HN 0.336 nan 8.360 nan 0.000 0.462 167 E N -0.018 120.085 120.200 -0.162 0.000 2.200 167 E HA -0.330 4.020 4.350 -0.000 0.000 0.211 167 E C 1.836 178.360 176.600 -0.125 0.000 1.048 167 E CA 1.345 57.617 56.400 -0.214 0.000 0.851 167 E CB -0.463 28.942 29.700 -0.490 0.000 0.747 167 E HN 0.401 nan 8.360 nan 0.000 0.462 168 A N 1.236 123.995 122.820 -0.103 0.000 1.825 168 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 168 A C 2.459 180.016 177.584 -0.044 0.000 1.206 168 A CA 1.347 53.346 52.037 -0.063 0.000 0.609 168 A CB -0.988 17.983 19.000 -0.049 0.000 0.851 168 A HN 0.213 nan 8.150 nan 0.000 0.445 169 L N -0.354 120.849 121.223 -0.033 0.000 2.151 169 L HA -0.320 4.020 4.340 -0.000 0.000 0.215 169 L C 2.619 179.487 176.870 -0.003 0.000 1.084 169 L CA 1.942 56.776 54.840 -0.011 0.000 0.764 169 L CB -0.687 41.368 42.059 -0.006 0.000 0.891 169 L HN 0.559 nan 8.230 nan 0.000 0.435 170 E N -0.629 119.560 120.200 -0.019 0.000 2.028 170 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 170 E C 2.246 178.842 176.600 -0.008 0.000 0.988 170 E CA 1.304 57.699 56.400 -0.009 0.000 0.799 170 E CB -0.173 29.515 29.700 -0.021 0.000 0.755 170 E HN 0.261 nan 8.360 nan 0.000 0.447 171 V N 1.578 121.476 119.914 -0.027 0.000 2.370 171 V HA -0.334 3.786 4.120 -0.000 0.000 0.252 171 V C 2.336 178.403 176.094 -0.045 0.000 1.068 171 V CA 1.879 64.158 62.300 -0.035 0.000 1.061 171 V CB -0.486 31.309 31.823 -0.047 0.000 0.656 171 V HN 0.321 nan 8.190 nan 0.000 0.455 172 M N -0.524 119.047 119.600 -0.049 0.000 2.132 172 M HA -0.167 4.313 4.480 -0.000 0.000 0.263 172 M C 1.989 178.269 176.300 -0.034 0.000 1.065 172 M CA 1.831 57.068 55.300 -0.104 0.000 1.122 172 M CB -0.605 31.947 32.600 -0.080 0.000 1.365 172 M HN 0.335 nan 8.290 nan 0.000 0.411 173 D N 0.384 120.836 120.400 0.086 0.000 2.123 173 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 173 D C 1.954 178.321 176.300 0.113 0.000 0.992 173 D CA 1.430 55.530 54.000 0.166 0.000 0.833 173 D CB -0.280 40.572 40.800 0.087 0.000 0.954 173 D HN 0.379 nan 8.370 nan 0.000 0.455 174 M N -0.076 119.550 119.600 0.043 0.000 2.086 174 M HA -0.113 4.367 4.480 -0.000 0.000 0.261 174 M C 2.364 178.672 176.300 0.014 0.000 1.067 174 M CA 1.068 56.381 55.300 0.022 0.000 1.116 174 M CB -0.368 32.231 32.600 -0.000 0.000 1.348 174 M HN 0.002 nan 8.290 nan 0.000 0.407 175 L N -0.804 120.403 121.223 -0.027 0.000 1.970 175 L HA -0.289 4.051 4.340 -0.000 0.000 0.212 175 L C 2.718 179.577 176.870 -0.018 0.000 1.071 175 L CA 1.356 56.160 54.840 -0.061 0.000 0.751 175 L CB -1.213 40.763 42.059 -0.137 0.000 0.889 175 L HN 0.345 nan 8.230 nan 0.000 0.432 176 H N -0.587 118.478 119.070 -0.008 0.000 2.267 176 H HA -0.249 4.307 4.556 0.000 0.000 0.291 176 H C 2.632 177.958 175.328 -0.004 0.000 1.094 176 H CA 2.078 58.123 56.048 -0.004 0.000 1.227 176 H CB -0.632 29.129 29.762 -0.001 0.000 1.351 176 H HN 0.357 nan 8.280 nan 0.000 0.483 177 S N 0.348 116.134 115.700 0.143 0.000 2.407 177 S HA -0.209 4.261 4.470 -0.000 0.000 0.235 177 S C 2.140 176.768 174.600 0.046 0.000 1.036 177 S CA 1.782 60.024 58.200 0.070 0.000 1.013 177 S CB -0.303 62.927 63.200 0.049 0.000 0.820 177 S HN 0.362 nan 8.310 nan 0.000 0.476 178 M N -0.356 119.267 119.600 0.038 0.000 2.492 178 M HA 0.229 4.709 4.480 -0.000 0.000 0.262 178 M C 1.866 178.182 176.300 0.027 0.000 1.090 178 M CA 0.976 56.289 55.300 0.023 0.000 1.110 178 M CB 0.064 32.670 32.600 0.009 0.000 1.407 178 M HN 0.626 nan 8.290 nan 0.000 0.470 179 G N -0.419 108.405 108.800 0.040 0.000 4.455 179 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.182 179 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.182 179 G C -2.451 172.482 174.900 0.055 0.000 1.631 179 G CA -0.652 44.472 45.100 0.039 0.000 0.878 179 G HN 0.206 nan 8.290 nan 0.000 0.295 180 P HA 0.190 nan 4.420 nan 0.000 0.265 180 P C -0.589 176.833 177.300 0.203 0.000 1.187 180 P CA 0.662 63.793 63.100 0.052 0.000 0.766 180 P CB 0.928 32.611 31.700 -0.028 0.000 0.820 181 D N 0.497 121.013 120.400 0.193 0.000 2.392 181 D HA 0.025 4.665 4.640 -0.000 0.000 0.206 181 D C 0.046 176.556 176.300 0.350 0.000 1.046 181 D CA 0.933 55.079 54.000 0.243 0.000 0.865 181 D CB 0.468 41.322 40.800 0.090 0.000 0.969 181 D HN 0.362 nan 8.370 nan 0.000 0.509 182 T N 1.417 116.100 114.554 0.215 0.000 2.786 182 T HA 0.456 4.806 4.350 -0.000 0.000 0.283 182 T C -0.238 174.479 174.700 0.027 0.000 0.992 182 T CA -0.460 61.739 62.100 0.163 0.000 0.954 182 T CB 2.702 71.633 68.868 0.105 0.000 0.934 182 T HN -0.297 nan 8.240 nan 0.000 0.440 183 V N 3.769 123.649 119.914 -0.057 0.000 2.656 183 V HA 0.675 4.795 4.120 -0.000 0.000 0.307 183 V C -0.686 175.381 176.094 -0.045 0.000 1.051 183 V CA -0.734 61.469 62.300 -0.161 0.000 0.893 183 V CB 2.196 33.742 31.823 -0.463 0.000 0.999 183 V HN 0.712 nan 8.190 nan 0.000 0.426 184 V N 5.425 125.341 119.914 0.003 0.000 2.623 184 V HA 0.487 4.607 4.120 -0.000 0.000 0.304 184 V C -0.779 175.337 176.094 0.037 0.000 1.054 184 V CA -0.485 61.856 62.300 0.069 0.000 0.882 184 V CB 2.118 34.066 31.823 0.208 0.000 1.002 184 V HN 0.626 nan 8.190 nan 0.000 0.424 185 I N 4.644 125.216 120.570 0.003 0.000 2.307 185 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 185 I C 1.848 177.924 176.117 -0.069 0.000 1.054 185 I CA -0.035 61.245 61.300 -0.033 0.000 1.218 185 I CB 0.895 38.875 38.000 -0.034 0.000 1.398 185 I HN 0.857 nan 8.210 nan 0.000 0.475 186 T N 1.774 116.242 114.554 -0.144 0.000 2.869 186 T HA -0.074 4.276 4.350 -0.000 0.000 0.270 186 T C 0.709 175.271 174.700 -0.231 0.000 1.082 186 T CA 1.159 63.049 62.100 -0.351 0.000 1.123 186 T CB -0.150 68.410 68.868 -0.513 0.000 0.856 186 T HN 0.682 nan 8.240 nan 0.000 0.499 187 S N -1.120 114.508 115.700 -0.120 0.000 2.688 187 S HA 0.559 5.029 4.470 -0.000 0.000 0.269 187 S C -0.931 173.651 174.600 -0.030 0.000 1.060 187 S CA -0.458 57.700 58.200 -0.069 0.000 0.844 187 S CB 1.333 64.490 63.200 -0.073 0.000 1.095 187 S HN 1.349 nan 8.310 nan 0.000 0.466 188 S N -0.055 115.639 115.700 -0.011 0.000 2.656 188 S HA 0.479 4.949 4.470 -0.000 0.000 0.265 188 S C -0.464 174.144 174.600 0.013 0.000 1.132 188 S CA -0.563 57.640 58.200 0.004 0.000 0.819 188 S CB 0.288 63.490 63.200 0.002 0.000 1.119 188 S HN 0.729 nan 8.310 nan 0.000 0.476 189 N N 0.205 118.916 118.700 0.019 0.000 2.409 189 N HA 0.071 4.811 4.740 -0.000 0.000 0.179 189 N C 0.175 175.699 175.510 0.024 0.000 1.032 189 N CA 0.188 53.252 53.050 0.023 0.000 0.898 189 N CB -0.850 37.653 38.487 0.026 0.000 0.971 189 N HN 0.507 nan 8.380 nan 0.000 0.441 190 L N 2.409 123.643 121.223 0.018 0.000 2.972 190 L HA -0.162 4.178 4.340 -0.000 0.000 0.312 190 L C 0.513 177.393 176.870 0.017 0.000 1.169 190 L CA 0.379 55.226 54.840 0.012 0.000 0.873 190 L CB -0.577 41.483 42.059 0.001 0.000 1.237 190 L HN 0.183 nan 8.230 nan 0.000 0.510 191 L N 3.984 125.216 121.223 0.015 0.000 2.827 191 L HA -0.046 4.294 4.340 -0.000 0.000 0.293 191 L C 1.181 178.054 176.870 0.005 0.000 1.156 191 L CA -0.125 54.724 54.840 0.014 0.000 1.145 191 L CB -1.112 40.954 42.059 0.011 0.000 1.474 191 L HN 0.622 nan 8.230 nan 0.000 0.442 192 S N 3.740 119.447 115.700 0.012 0.000 2.561 192 S HA 0.005 4.475 4.470 -0.000 0.000 0.294 192 S C -0.843 173.728 174.600 -0.048 0.000 1.294 192 S CA -0.842 57.352 58.200 -0.010 0.000 1.055 192 S CB 0.846 64.055 63.200 0.016 0.000 0.819 192 S HN 0.458 nan 8.310 nan 0.000 0.503 193 P HA -0.119 nan 4.420 nan 0.000 0.218 193 P C 0.036 177.265 177.300 -0.119 0.000 1.146 193 P CA 1.196 64.246 63.100 -0.082 0.000 0.813 193 P CB 0.096 31.746 31.700 -0.084 0.000 0.778 194 R N -1.522 118.855 120.500 -0.205 0.000 2.510 194 R HA 0.596 4.936 4.340 -0.000 0.000 0.294 194 R C -0.563 175.539 176.300 -0.331 0.000 1.056 194 R CA -0.560 55.375 56.100 -0.275 0.000 0.918 194 R CB 0.864 30.939 30.300 -0.375 0.000 1.187 194 R HN 0.032 nan 8.270 nan 0.000 0.437 195 G N 1.278 110.045 108.800 -0.055 0.000 2.778 195 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.686 195 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.686 195 G C 0.118 175.140 174.900 0.202 0.000 1.309 195 G CA -0.026 45.177 45.100 0.172 0.000 0.904 195 G HN 0.644 nan 8.290 nan 0.000 0.593 196 S N -0.126 115.669 115.700 0.159 0.000 2.528 196 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 196 S C 1.379 176.047 174.600 0.112 0.000 0.985 196 S CA 1.253 59.517 58.200 0.106 0.000 0.914 196 S CB -0.094 63.142 63.200 0.060 0.000 0.776 196 S HN 0.799 nan 8.310 nan 0.000 0.526 197 D N 0.806 121.300 120.400 0.156 0.000 2.881 197 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 197 D C -0.858 175.357 176.300 -0.142 0.000 1.249 197 D CA -0.121 53.869 54.000 -0.017 0.000 0.839 197 D CB -0.606 40.144 40.800 -0.082 0.000 1.042 197 D HN 0.316 nan 8.370 nan 0.000 0.475 198 Y N -0.388 119.903 120.300 -0.015 0.000 2.399 198 Y HA 0.301 4.851 4.550 -0.000 0.000 0.327 198 Y C -0.433 175.472 175.900 0.009 0.000 1.111 198 Y CA -0.976 57.138 58.100 0.023 0.000 1.047 198 Y CB 1.608 40.109 38.460 0.068 0.000 1.259 198 Y HN -0.081 nan 8.280 nan 0.000 0.434 199 L N 4.642 125.941 121.223 0.127 0.000 2.312 199 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 199 L C -0.208 176.711 176.870 0.081 0.000 1.070 199 L CA -0.406 54.477 54.840 0.071 0.000 0.805 199 L CB 1.318 43.390 42.059 0.021 0.000 1.174 199 L HN 0.632 nan 8.230 nan 0.000 0.434 200 M N 3.095 122.725 119.600 0.049 0.000 2.404 200 M HA 0.658 5.138 4.480 -0.000 0.000 0.338 200 M C -0.919 175.383 176.300 0.004 0.000 1.150 200 M CA -0.434 54.887 55.300 0.034 0.000 1.016 200 M CB 1.863 34.479 32.600 0.026 0.000 1.672 200 M HN 0.674 nan 8.290 nan 0.000 0.448 201 A N 5.447 128.268 122.820 0.002 0.000 2.422 201 A HA 0.792 5.112 4.320 -0.000 0.000 0.302 201 A C -1.786 175.802 177.584 0.006 0.000 1.041 201 A CA -0.709 51.319 52.037 -0.015 0.000 0.708 201 A CB 1.352 20.329 19.000 -0.038 0.000 1.257 201 A HN 0.872 nan 8.150 nan 0.000 0.414 202 L N 1.800 123.025 121.223 0.004 0.000 2.341 202 L HA 0.754 5.094 4.340 -0.000 0.000 0.278 202 L C 0.433 177.322 176.870 0.030 0.000 1.005 202 L CA -0.629 54.220 54.840 0.015 0.000 0.818 202 L CB 2.434 44.493 42.059 0.001 0.000 1.259 202 L HN 0.854 nan 8.230 nan 0.000 0.418 203 G N 0.695 109.523 108.800 0.047 0.000 2.626 203 G HA2 0.487 4.447 3.960 -0.000 0.000 0.304 203 G HA3 0.487 4.447 3.960 -0.000 0.000 0.304 203 G C -1.269 173.673 174.900 0.070 0.000 1.385 203 G CA -0.259 44.880 45.100 0.064 0.000 0.957 203 G HN 0.417 nan 8.290 nan 0.000 0.504 204 S N 1.245 116.992 115.700 0.078 0.000 2.501 204 S HA 0.737 5.207 4.470 -0.000 0.000 0.301 204 S C -0.558 174.196 174.600 0.257 0.000 1.096 204 S CA -0.629 57.673 58.200 0.170 0.000 1.063 204 S CB 1.863 65.213 63.200 0.250 0.000 1.042 204 S HN 0.734 nan 8.310 nan 0.000 0.494 205 Q N 2.487 122.421 119.800 0.224 0.000 2.315 205 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 205 Q C -1.435 174.577 176.000 0.019 0.000 1.053 205 Q CA -0.787 55.123 55.803 0.178 0.000 0.817 205 Q CB 1.544 30.350 28.738 0.113 0.000 1.326 205 Q HN 0.789 nan 8.270 nan 0.000 0.423 206 R N 2.303 122.757 120.500 -0.078 0.000 2.502 206 R HA 0.593 4.933 4.340 -0.000 0.000 0.300 206 R C -1.619 174.637 176.300 -0.073 0.000 0.984 206 R CA -0.185 55.817 56.100 -0.164 0.000 0.882 206 R CB 2.133 32.185 30.300 -0.412 0.000 1.180 206 R HN 0.603 nan 8.270 nan 0.000 0.444 207 T N 3.562 118.090 114.554 -0.044 0.000 2.863 207 T HA 0.446 4.796 4.350 -0.000 0.000 0.285 207 T C -0.703 173.984 174.700 -0.022 0.000 1.009 207 T CA -0.756 61.333 62.100 -0.019 0.000 0.989 207 T CB 1.411 70.279 68.868 0.000 0.000 1.004 207 T HN 0.346 nan 8.240 nan 0.000 0.455 208 R N 2.009 122.501 120.500 -0.014 0.000 2.247 208 R HA 0.577 4.917 4.340 -0.000 0.000 0.329 208 R C 0.133 176.430 176.300 -0.006 0.000 1.014 208 R CA -0.385 55.708 56.100 -0.013 0.000 0.907 208 R CB 1.039 31.332 30.300 -0.012 0.000 1.146 208 R HN 0.833 nan 8.270 nan 0.000 0.499 209 A N 4.566 127.382 122.820 -0.006 0.000 2.475 209 A HA 0.155 4.475 4.320 -0.000 0.000 0.239 209 A C -1.474 176.109 177.584 -0.002 0.000 1.087 209 A CA -0.732 51.303 52.037 -0.003 0.000 0.779 209 A CB 0.016 19.014 19.000 -0.003 0.000 1.036 209 A HN 0.448 nan 8.150 nan 0.000 0.506 210 P HA 0.020 nan 4.420 nan 0.000 0.242 210 P C -0.137 177.163 177.300 -0.001 0.000 1.197 210 P CA 1.313 64.413 63.100 -0.000 0.000 0.765 210 P CB 0.012 31.713 31.700 0.001 0.000 0.936 211 D N -2.866 117.532 120.400 -0.002 0.000 2.402 211 D HA 0.217 4.857 4.640 -0.000 0.000 0.216 211 D C 1.468 177.766 176.300 -0.003 0.000 1.128 211 D CA 0.060 54.059 54.000 -0.002 0.000 0.833 211 D CB -0.381 40.418 40.800 -0.002 0.000 0.971 211 D HN 0.065 nan 8.370 nan 0.000 0.503 212 G N 0.521 109.319 108.800 -0.004 0.000 2.299 212 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.237 212 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.237 212 G C 0.584 175.479 174.900 -0.008 0.000 1.027 212 G CA 0.260 45.357 45.100 -0.006 0.000 0.619 212 G HN 0.916 nan 8.290 nan 0.000 0.513 213 S N 0.073 115.768 115.700 -0.008 0.000 2.560 213 S HA 0.455 4.925 4.470 -0.000 0.000 0.284 213 S C 0.367 174.959 174.600 -0.013 0.000 1.327 213 S CA 0.179 58.373 58.200 -0.010 0.000 1.055 213 S CB 1.785 64.981 63.200 -0.008 0.000 0.868 213 S HN 1.921 nan 8.310 nan 0.000 0.506 214 V N 1.419 121.322 119.914 -0.019 0.000 2.293 214 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 214 V C 0.079 176.157 176.094 -0.028 0.000 1.021 214 V CA -1.037 61.247 62.300 -0.027 0.000 0.815 214 V CB 0.697 32.497 31.823 -0.038 0.000 1.025 214 V HN 0.877 nan 8.190 nan 0.000 0.448 215 V N 5.938 125.838 119.914 -0.022 0.000 2.470 215 V HA 0.484 4.604 4.120 -0.000 0.000 0.276 215 V C 0.433 176.512 176.094 -0.025 0.000 1.040 215 V CA 0.916 63.206 62.300 -0.017 0.000 1.008 215 V CB 1.115 32.934 31.823 -0.008 0.000 0.990 215 V HN 1.082 nan 8.190 nan 0.000 0.477 216 T N 7.060 121.600 114.554 -0.024 0.000 2.797 216 T HA 0.454 4.804 4.350 -0.000 0.000 0.279 216 T C -0.575 174.122 174.700 -0.004 0.000 0.991 216 T CA -0.246 61.837 62.100 -0.028 0.000 0.979 216 T CB 1.329 70.175 68.868 -0.036 0.000 0.943 216 T HN 0.834 nan 8.240 nan 0.000 0.444 217 Q N 2.191 121.998 119.800 0.012 0.000 2.333 217 Q HA 0.540 4.880 4.340 -0.000 0.000 0.267 217 Q C -0.588 175.438 176.000 0.044 0.000 1.012 217 Q CA -0.939 54.880 55.803 0.027 0.000 0.824 217 Q CB 1.528 30.287 28.738 0.035 0.000 1.290 217 Q HN 0.222 nan 8.270 nan 0.000 0.449 218 R N 2.973 123.493 120.500 0.035 0.000 2.532 218 R HA 0.577 4.917 4.340 -0.000 0.000 0.297 218 R C -0.967 175.351 176.300 0.028 0.000 0.984 218 R CA -0.484 55.639 56.100 0.039 0.000 0.884 218 R CB 1.414 31.732 30.300 0.031 0.000 1.182 218 R HN 0.777 nan 8.270 nan 0.000 0.442 219 I N -1.207 119.383 120.570 0.033 0.000 2.619 219 I HA 0.594 4.764 4.170 -0.000 0.000 0.292 219 I C -0.607 175.524 176.117 0.024 0.000 1.100 219 I CA -1.025 60.289 61.300 0.024 0.000 1.043 219 I CB 2.797 40.814 38.000 0.028 0.000 1.239 219 I HN 0.343 nan 8.210 nan 0.000 0.420 220 R N 6.070 126.578 120.500 0.014 0.000 2.778 220 R HA 0.826 5.166 4.340 -0.000 0.000 0.277 220 R C -1.788 174.519 176.300 0.013 0.000 0.977 220 R CA -0.822 55.286 56.100 0.012 0.000 0.950 220 R CB 2.276 32.578 30.300 0.003 0.000 1.165 220 R HN 0.922 nan 8.270 nan 0.000 0.474 221 M N 2.098 121.709 119.600 0.019 0.000 2.433 221 M HA 0.318 4.798 4.480 -0.000 0.000 0.290 221 M C -1.296 175.027 176.300 0.038 0.000 1.173 221 M CA -0.513 54.802 55.300 0.025 0.000 0.905 221 M CB 3.094 35.714 32.600 0.032 0.000 1.692 221 M HN 0.474 nan 8.290 nan 0.000 0.462 222 E N 3.279 123.512 120.200 0.055 0.000 2.129 222 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 222 E C -1.240 175.472 176.600 0.187 0.000 0.900 222 E CA -0.280 56.192 56.400 0.119 0.000 0.755 222 E CB 1.654 31.398 29.700 0.074 0.000 1.117 222 E HN 0.534 nan 8.360 nan 0.000 0.410 223 M N 1.466 121.179 119.600 0.189 0.000 2.537 223 M HA 0.300 4.780 4.480 -0.000 0.000 0.324 223 M C -0.346 176.051 176.300 0.162 0.000 1.187 223 M CA -0.968 54.421 55.300 0.148 0.000 0.993 223 M CB 1.254 33.898 32.600 0.073 0.000 1.666 223 M HN 0.441 nan 8.290 nan 0.000 0.461 224 H N 2.483 121.520 119.070 -0.054 0.000 2.800 224 H HA 0.195 4.751 4.556 0.000 0.000 0.291 224 H C -0.581 174.670 175.328 -0.128 0.000 1.076 224 H CA 0.219 56.110 56.048 -0.262 0.000 1.452 224 H CB 0.458 30.106 29.762 -0.190 0.000 1.461 224 H HN 0.409 nan 8.280 nan 0.000 0.488 225 K N 4.024 124.179 120.400 -0.407 0.000 2.401 225 K HA 0.170 4.490 4.320 -0.000 0.000 0.278 225 K C -0.820 175.647 176.600 -0.222 0.000 1.018 225 K CA -0.345 55.805 56.287 -0.228 0.000 0.981 225 K CB 0.479 32.873 32.500 -0.177 0.000 0.933 225 K HN 0.335 nan 8.250 nan 0.000 0.477 226 V N 3.781 123.677 119.914 -0.032 0.000 2.481 226 V HA -0.004 4.116 4.120 -0.000 0.000 0.286 226 V C 0.462 176.590 176.094 0.057 0.000 1.042 226 V CA -0.536 61.799 62.300 0.059 0.000 0.928 226 V CB 1.486 33.473 31.823 0.272 0.000 0.986 226 V HN 0.834 nan 8.190 nan 0.000 0.462 227 D N 3.673 124.075 120.400 0.004 0.000 2.826 227 D HA 0.361 5.001 4.640 -0.000 0.000 0.229 227 D C 0.093 176.348 176.300 -0.075 0.000 1.091 227 D CA 0.578 54.557 54.000 -0.035 0.000 1.061 227 D CB -0.029 40.748 40.800 -0.039 0.000 1.155 227 D HN 0.751 nan 8.370 nan 0.000 0.450 228 A N -0.327 122.430 122.820 -0.105 0.000 2.566 228 A HA 0.441 4.761 4.320 -0.000 0.000 0.290 228 A C -1.407 175.937 177.584 -0.400 0.000 1.071 228 A CA -0.622 51.216 52.037 -0.333 0.000 0.658 228 A CB 1.272 19.911 19.000 -0.602 0.000 1.285 228 A HN -0.036 nan 8.150 nan 0.000 0.427 229 V N 1.829 121.459 119.914 -0.474 0.000 2.293 229 V HA 0.488 4.608 4.120 -0.000 0.000 0.275 229 V C -0.895 174.959 176.094 -0.399 0.000 1.021 229 V CA -0.051 62.072 62.300 -0.296 0.000 0.815 229 V CB -0.188 31.535 31.823 -0.168 0.000 1.025 229 V HN 0.607 nan 8.190 nan 0.000 0.448 230 F N 3.645 123.571 119.950 -0.040 0.000 2.375 230 F HA 0.738 5.265 4.527 0.000 0.000 0.317 230 F C 0.326 176.075 175.800 -0.085 0.000 1.124 230 F CA -0.882 57.096 58.000 -0.036 0.000 1.050 230 F CB 1.154 40.143 39.000 -0.017 0.000 1.314 230 F HN 0.117 nan 8.300 nan 0.000 0.511 231 V N -0.258 119.700 119.914 0.073 0.000 2.733 231 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 231 V C 0.255 176.312 176.094 -0.061 0.000 1.084 231 V CA -0.263 61.937 62.300 -0.167 0.000 0.905 231 V CB 1.109 32.463 31.823 -0.782 0.000 1.010 231 V HN 0.992 nan 8.190 nan 0.000 0.424 232 G N 3.295 112.072 108.800 -0.038 0.000 2.218 232 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 232 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 232 G C 1.003 175.944 174.900 0.069 0.000 0.994 232 G CA 1.012 46.126 45.100 0.024 0.000 0.637 232 G HN 1.062 nan 8.290 nan 0.000 0.505 233 T N -0.609 113.986 114.554 0.068 0.000 2.684 233 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 233 T C 2.609 177.368 174.700 0.099 0.000 1.036 233 T CA 2.298 64.432 62.100 0.057 0.000 1.148 233 T CB -1.086 67.786 68.868 0.006 0.000 0.863 233 T HN 1.383 nan 8.240 nan 0.000 0.436 234 G N 2.179 111.031 108.800 0.086 0.000 2.553 234 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 234 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 234 G C 1.380 176.400 174.900 0.200 0.000 1.195 234 G CA 1.243 46.416 45.100 0.122 0.000 0.779 234 G HN 0.568 nan 8.290 nan 0.000 0.577 235 D N 0.275 120.761 120.400 0.143 0.000 2.123 235 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 235 D C 2.435 178.806 176.300 0.119 0.000 0.992 235 D CA 1.172 55.247 54.000 0.124 0.000 0.833 235 D CB -0.245 40.609 40.800 0.090 0.000 0.954 235 D HN 0.258 nan 8.370 nan 0.000 0.455 236 L N 0.534 121.834 121.223 0.128 0.000 2.046 236 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 236 L C 2.097 179.040 176.870 0.122 0.000 1.077 236 L CA 1.288 56.196 54.840 0.113 0.000 0.747 236 L CB -0.860 41.266 42.059 0.112 0.000 0.896 236 L HN -0.106 nan 8.230 nan 0.000 0.432 237 F N 0.597 120.561 119.950 0.023 0.000 2.011 237 F HA -0.273 4.254 4.527 0.000 0.000 0.296 237 F C 2.422 178.232 175.800 0.017 0.000 1.144 237 F CA 2.113 60.130 58.000 0.028 0.000 1.185 237 F CB -1.083 37.934 39.000 0.028 0.000 0.961 237 F HN 0.172 nan 8.300 nan 0.000 0.485 238 A N 0.501 123.329 122.820 0.013 0.000 1.884 238 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 238 A C 2.447 179.921 177.584 -0.184 0.000 1.197 238 A CA 2.809 54.784 52.037 -0.104 0.000 0.637 238 A CB -1.785 17.242 19.000 0.045 0.000 0.827 238 A HN 0.664 nan 8.150 nan 0.000 0.450 239 A N -0.759 121.986 122.820 -0.125 0.000 1.873 239 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 239 A C 2.331 179.728 177.584 -0.312 0.000 1.193 239 A CA 2.238 54.159 52.037 -0.194 0.000 0.629 239 A CB -0.623 18.310 19.000 -0.112 0.000 0.826 239 A HN 0.567 nan 8.150 nan 0.000 0.447 240 M N -1.595 117.855 119.600 -0.251 0.000 2.132 240 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 240 M C 2.253 178.350 176.300 -0.339 0.000 1.065 240 M CA 1.384 56.504 55.300 -0.300 0.000 1.122 240 M CB -0.441 32.111 32.600 -0.081 0.000 1.365 240 M HN 0.467 nan 8.290 nan 0.000 0.411 241 L N 0.933 121.945 121.223 -0.351 0.000 2.042 241 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 241 L C 2.225 178.954 176.870 -0.235 0.000 1.076 241 L CA 1.597 56.249 54.840 -0.313 0.000 0.749 241 L CB -0.666 41.065 42.059 -0.547 0.000 0.893 241 L HN 0.277 nan 8.230 nan 0.000 0.432 242 L N -1.015 120.016 121.223 -0.320 0.000 2.127 242 L HA -0.192 4.148 4.340 -0.000 0.000 0.211 242 L C 2.297 178.829 176.870 -0.564 0.000 1.089 242 L CA 1.568 56.173 54.840 -0.392 0.000 0.757 242 L CB -0.343 41.428 42.059 -0.479 0.000 0.899 242 L HN 0.358 nan 8.230 nan 0.000 0.434 243 A N -0.943 121.482 122.820 -0.657 0.000 1.935 243 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 243 A C 1.796 179.176 177.584 -0.340 0.000 1.178 243 A CA 0.996 52.623 52.037 -0.683 0.000 0.640 243 A CB -0.874 17.619 19.000 -0.844 0.000 0.825 243 A HN 0.668 nan 8.150 nan 0.000 0.447 244 W N 0.534 121.827 121.300 -0.011 0.000 2.443 244 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 244 W C 2.785 179.355 176.519 0.086 0.000 1.202 244 W CA 1.355 58.739 57.345 0.065 0.000 1.312 244 W CB -0.360 29.140 29.460 0.067 0.000 1.120 244 W HN 0.431 nan 8.180 nan 0.000 0.536 245 T N -2.832 111.888 114.554 0.276 0.000 2.929 245 T HA -0.307 4.043 4.350 -0.000 0.000 0.271 245 T C 1.417 176.242 174.700 0.209 0.000 1.085 245 T CA 1.735 63.967 62.100 0.220 0.000 1.125 245 T CB -0.722 68.240 68.868 0.157 0.000 0.874 245 T HN 0.302 nan 8.240 nan 0.000 0.494 246 H N 1.086 120.226 119.070 0.117 0.000 2.462 246 H HA 0.164 4.720 4.556 -0.000 0.000 0.292 246 H C 2.228 177.614 175.328 0.098 0.000 1.049 246 H CA 1.560 57.710 56.048 0.170 0.000 1.334 246 H CB -0.074 29.802 29.762 0.190 0.000 1.404 246 H HN 0.365 nan 8.280 nan 0.000 0.544 247 K N -0.314 120.118 120.400 0.052 0.000 2.137 247 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 247 K C -0.182 176.133 176.600 -0.474 0.000 1.052 247 K CA 0.906 57.060 56.287 -0.222 0.000 0.961 247 K CB 0.389 32.793 32.500 -0.161 0.000 0.741 247 K HN 0.418 nan 8.250 nan 0.000 0.452 248 H N 0.442 119.601 119.070 0.149 0.000 2.348 248 H HA 0.216 4.772 4.556 -0.000 0.000 0.232 248 H C -2.154 173.225 175.328 0.086 0.000 1.419 248 H CA -1.958 54.147 56.048 0.095 0.000 1.416 248 H CB 1.221 31.036 29.762 0.088 0.000 1.510 248 H HN 0.187 nan 8.280 nan 0.000 0.507 249 P HA -0.114 nan 4.420 nan 0.000 0.222 249 P C 0.323 177.682 177.300 0.099 0.000 1.147 249 P CA 0.902 64.064 63.100 0.104 0.000 0.790 249 P CB 0.621 32.357 31.700 0.060 0.000 0.780 250 N N -0.038 118.723 118.700 0.102 0.000 2.553 250 N HA 0.093 4.833 4.740 -0.000 0.000 0.298 250 N C -0.108 175.448 175.510 0.077 0.000 1.596 250 N CA -0.055 53.041 53.050 0.077 0.000 0.910 250 N CB 0.048 38.569 38.487 0.055 0.000 1.336 250 N HN 0.034 nan 8.380 nan 0.000 0.497 251 N N 1.216 119.976 118.700 0.100 0.000 2.636 251 N HA 0.080 4.820 4.740 -0.000 0.000 0.287 251 N C 0.973 176.518 175.510 0.059 0.000 1.817 251 N CA -0.208 52.878 53.050 0.059 0.000 0.842 251 N CB 0.577 39.085 38.487 0.036 0.000 1.353 251 N HN 0.065 nan 8.380 nan 0.000 0.500 252 L N 1.299 122.563 121.223 0.068 0.000 2.103 252 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 252 L C 2.260 179.157 176.870 0.046 0.000 1.080 252 L CA 2.034 56.917 54.840 0.072 0.000 0.764 252 L CB -0.229 41.874 42.059 0.074 0.000 0.890 252 L HN 0.306 nan 8.230 nan 0.000 0.435 253 K N -1.121 119.289 120.400 0.016 0.000 1.978 253 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 253 K C 1.908 178.483 176.600 -0.042 0.000 1.049 253 K CA 2.393 58.675 56.287 -0.009 0.000 0.939 253 K CB -0.384 32.100 32.500 -0.026 0.000 0.721 253 K HN 0.229 nan 8.250 nan 0.000 0.441 254 V N 1.511 121.370 119.914 -0.091 0.000 2.252 254 V HA -0.310 3.810 4.120 -0.000 0.000 0.249 254 V C 2.542 178.552 176.094 -0.139 0.000 1.056 254 V CA 2.172 64.360 62.300 -0.187 0.000 1.022 254 V CB -0.988 30.606 31.823 -0.383 0.000 0.641 254 V HN 0.601 nan 8.190 nan 0.000 0.445 255 A N -0.998 121.823 122.820 0.002 0.000 1.892 255 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 255 A C 2.354 179.976 177.584 0.064 0.000 1.188 255 A CA 2.506 54.626 52.037 0.139 0.000 0.631 255 A CB -1.256 17.880 19.000 0.227 0.000 0.822 255 A HN 0.615 nan 8.150 nan 0.000 0.447 256 C N -0.781 118.551 119.300 0.053 0.000 2.440 256 C HA -0.066 4.394 4.460 -0.000 0.000 0.278 256 C C 2.643 177.655 174.990 0.037 0.000 1.295 256 C CA 0.988 60.052 59.018 0.077 0.000 1.738 256 C CB -1.321 26.482 27.740 0.105 0.000 1.987 256 C HN 0.666 nan 8.230 nan 0.000 0.492 257 E N 1.021 121.200 120.200 -0.035 0.000 2.038 257 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 257 E C 2.168 178.690 176.600 -0.129 0.000 1.000 257 E CA 1.258 57.613 56.400 -0.074 0.000 0.803 257 E CB -0.195 29.440 29.700 -0.108 0.000 0.750 257 E HN 0.631 nan 8.360 nan 0.000 0.448 258 K N 0.338 120.578 120.400 -0.266 0.000 1.987 258 K HA -0.155 4.165 4.320 -0.000 0.000 0.216 258 K C 2.399 178.887 176.600 -0.187 0.000 1.051 258 K CA 1.944 57.969 56.287 -0.437 0.000 0.942 258 K CB -0.505 31.299 32.500 -1.160 0.000 0.722 258 K HN 0.065 nan 8.250 nan 0.000 0.444 259 T N 1.432 115.965 114.554 -0.035 0.000 2.536 259 T HA -0.198 4.152 4.350 -0.000 0.000 0.263 259 T C 2.040 176.838 174.700 0.164 0.000 1.115 259 T CA 2.155 64.369 62.100 0.191 0.000 1.180 259 T CB -0.551 68.378 68.868 0.103 0.000 0.864 259 T HN -0.015 nan 8.240 nan 0.000 0.419 260 V N 1.430 121.451 119.914 0.179 0.000 2.469 260 V HA -0.197 3.923 4.120 -0.000 0.000 0.251 260 V C 2.675 178.788 176.094 0.032 0.000 1.064 260 V CA 1.968 64.364 62.300 0.160 0.000 1.066 260 V CB -0.962 30.941 31.823 0.133 0.000 0.667 260 V HN 0.445 nan 8.190 nan 0.000 0.461 261 S N 0.414 116.078 115.700 -0.060 0.000 2.348 261 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 261 S C 2.321 176.713 174.600 -0.346 0.000 1.033 261 S CA 1.413 59.480 58.200 -0.222 0.000 1.010 261 S CB -0.616 62.442 63.200 -0.236 0.000 0.891 261 S HN 0.666 nan 8.310 nan 0.000 0.442 262 A N 1.558 124.291 122.820 -0.144 0.000 1.892 262 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 262 A C 2.136 179.719 177.584 -0.000 0.000 1.188 262 A CA 2.105 54.132 52.037 -0.018 0.000 0.631 262 A CB -0.762 18.325 19.000 0.146 0.000 0.822 262 A HN 0.389 nan 8.150 nan 0.000 0.447 263 M N -0.880 118.744 119.600 0.041 0.000 2.088 263 M HA -0.208 4.272 4.480 -0.000 0.000 0.256 263 M C 2.079 178.373 176.300 -0.010 0.000 1.071 263 M CA 2.285 57.612 55.300 0.044 0.000 1.097 263 M CB -0.896 31.766 32.600 0.103 0.000 1.315 263 M HN 0.701 nan 8.290 nan 0.000 0.406 264 H N -1.185 117.822 119.070 -0.105 0.000 2.290 264 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 264 H C 2.027 177.367 175.328 0.021 0.000 1.087 264 H CA 2.563 58.567 56.048 -0.073 0.000 1.291 264 H CB -0.394 29.317 29.762 -0.085 0.000 1.369 264 H HN 0.609 nan 8.280 nan 0.000 0.492 265 H N -0.424 118.639 119.070 -0.012 0.000 2.254 265 H HA -0.149 4.406 4.556 -0.000 0.000 0.294 265 H C 2.726 177.983 175.328 -0.117 0.000 1.071 265 H CA 1.323 57.329 56.048 -0.070 0.000 1.228 265 H CB -0.101 29.685 29.762 0.041 0.000 1.358 265 H HN 0.091 nan 8.280 nan 0.000 0.495 266 V N 1.245 121.202 119.914 0.071 0.000 2.236 266 V HA -0.340 3.780 4.120 -0.000 0.000 0.255 266 V C 2.607 178.637 176.094 -0.106 0.000 1.068 266 V CA 2.130 64.420 62.300 -0.016 0.000 1.044 266 V CB -0.752 31.058 31.823 -0.021 0.000 0.653 266 V HN 0.316 nan 8.190 nan 0.000 0.448 267 L N -0.817 120.287 121.223 -0.198 0.000 2.017 267 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 267 L C 2.824 179.550 176.870 -0.240 0.000 1.073 267 L CA 1.556 56.182 54.840 -0.356 0.000 0.745 267 L CB -0.664 41.098 42.059 -0.495 0.000 0.894 267 L HN 0.368 nan 8.230 nan 0.000 0.432 268 Q N -0.279 119.368 119.800 -0.255 0.000 2.061 268 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 268 Q C 2.242 178.192 176.000 -0.084 0.000 0.984 268 Q CA 1.680 57.367 55.803 -0.194 0.000 0.846 268 Q CB -0.424 28.129 28.738 -0.309 0.000 0.902 268 Q HN 0.441 nan 8.270 nan 0.000 0.421 269 R N 0.029 120.486 120.500 -0.073 0.000 2.096 269 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 269 R C 2.198 178.494 176.300 -0.007 0.000 1.139 269 R CA 2.008 58.088 56.100 -0.034 0.000 0.952 269 R CB -0.181 30.101 30.300 -0.030 0.000 0.854 269 R HN 0.230 nan 8.270 nan 0.000 0.436 270 T N 1.456 116.008 114.554 -0.002 0.000 2.595 270 T HA -0.191 4.159 4.350 -0.000 0.000 0.264 270 T C 1.747 176.522 174.700 0.125 0.000 1.058 270 T CA 1.504 63.645 62.100 0.068 0.000 1.166 270 T CB -0.373 68.557 68.868 0.104 0.000 0.863 270 T HN 0.226 nan 8.240 nan 0.000 0.415 271 I N 1.382 122.058 120.570 0.176 0.000 2.315 271 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 271 I C 2.239 178.402 176.117 0.077 0.000 1.125 271 I CA 1.473 62.878 61.300 0.176 0.000 1.392 271 I CB -0.376 37.748 38.000 0.206 0.000 1.065 271 I HN 0.146 nan 8.210 nan 0.000 0.424 272 K N -0.494 119.934 120.400 0.047 0.000 1.978 272 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 272 K C 2.437 179.052 176.600 0.025 0.000 1.049 272 K CA 2.190 58.493 56.287 0.026 0.000 0.939 272 K CB -0.835 31.671 32.500 0.010 0.000 0.721 272 K HN 0.516 nan 8.250 nan 0.000 0.441 273 C N 0.668 119.983 119.300 0.025 0.000 2.398 273 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 273 C C 2.800 177.806 174.990 0.026 0.000 1.222 273 C CA 1.144 60.175 59.018 0.023 0.000 1.746 273 C CB -1.182 26.572 27.740 0.023 0.000 2.039 273 C HN 0.654 nan 8.230 nan 0.000 0.470 274 A N 0.274 123.118 122.820 0.039 0.000 1.869 274 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 274 A C 2.206 179.796 177.584 0.010 0.000 1.203 274 A CA 2.287 54.342 52.037 0.029 0.000 0.638 274 A CB -0.803 18.222 19.000 0.041 0.000 0.831 274 A HN 0.754 nan 8.150 nan 0.000 0.450 275 K N -0.629 119.778 120.400 0.011 0.000 2.280 275 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 275 K C 2.191 178.792 176.600 0.002 0.000 1.047 275 K CA 0.892 57.180 56.287 0.001 0.000 0.942 275 K CB -0.287 32.216 32.500 0.005 0.000 0.739 275 K HN 0.512 nan 8.250 nan 0.000 0.457 276 A N 1.774 124.598 122.820 0.007 0.000 1.897 276 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 276 A C 1.771 179.358 177.584 0.005 0.000 1.181 276 A CA 1.262 53.303 52.037 0.006 0.000 0.620 276 A CB -0.136 18.869 19.000 0.009 0.000 0.821 276 A HN 0.177 nan 8.150 nan 0.000 0.443 277 K N 0.459 120.862 120.400 0.006 0.000 2.288 277 K HA -0.059 4.261 4.320 -0.000 0.000 0.201 277 K C 2.128 178.728 176.600 -0.001 0.000 1.048 277 K CA 1.347 57.637 56.287 0.005 0.000 0.956 277 K CB -0.064 32.442 32.500 0.009 0.000 0.746 277 K HN 0.652 nan 8.250 nan 0.000 0.461 278 S N -0.247 115.450 115.700 -0.006 0.000 2.456 278 S HA 0.177 4.647 4.470 -0.000 0.000 0.224 278 S C 0.988 175.582 174.600 -0.010 0.000 1.035 278 S CA 0.157 58.349 58.200 -0.012 0.000 0.940 278 S CB 0.079 63.266 63.200 -0.022 0.000 0.799 278 S HN 0.372 nan 8.310 nan 0.000 0.508 279 G N 1.510 110.306 108.800 -0.007 0.000 2.699 279 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 279 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 279 G C -0.969 173.927 174.900 -0.007 0.000 1.301 279 G CA -0.603 44.494 45.100 -0.005 0.000 0.816 279 G HN 0.622 nan 8.290 nan 0.000 0.595 280 E N 0.085 120.282 120.200 -0.005 0.000 2.415 280 E HA 0.418 4.768 4.350 -0.000 0.000 0.262 280 E C 1.366 177.961 176.600 -0.008 0.000 1.038 280 E CA 0.204 56.601 56.400 -0.005 0.000 0.921 280 E CB 0.401 30.099 29.700 -0.003 0.000 0.950 280 E HN 2.349 nan 8.360 nan 0.000 0.438 281 G N 1.011 109.806 108.800 -0.009 0.000 2.283 281 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.280 281 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.280 281 G C -0.148 174.743 174.900 -0.015 0.000 1.029 281 G CA 0.431 45.525 45.100 -0.011 0.000 0.840 281 G HN 0.362 nan 8.290 nan 0.000 0.505 282 V N -0.573 119.330 119.914 -0.018 0.000 2.808 282 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 282 V C -0.149 175.927 176.094 -0.031 0.000 1.099 282 V CA -1.629 60.658 62.300 -0.022 0.000 0.920 282 V CB 2.138 33.950 31.823 -0.019 0.000 1.014 282 V HN 0.140 nan 8.190 nan 0.000 0.425 283 K N 3.580 123.956 120.400 -0.040 0.000 2.227 283 K HA 0.480 4.800 4.320 -0.000 0.000 0.280 283 K C -2.575 173.986 176.600 -0.065 0.000 1.041 283 K CA -2.060 54.193 56.287 -0.056 0.000 0.905 283 K CB 1.649 34.111 32.500 -0.065 0.000 1.068 283 K HN 0.380 nan 8.250 nan 0.000 0.470 284 P HA -0.052 nan 4.420 nan 0.000 0.264 284 P C -0.281 176.954 177.300 -0.108 0.000 1.183 284 P CA 0.237 63.289 63.100 -0.080 0.000 0.763 284 P CB 0.483 32.131 31.700 -0.087 0.000 0.807 285 S N 4.455 120.096 115.700 -0.099 0.000 2.632 285 S HA 0.327 4.797 4.470 -0.000 0.000 0.267 285 S C -1.437 173.048 174.600 -0.193 0.000 1.276 285 S CA -1.103 57.017 58.200 -0.134 0.000 0.998 285 S CB 0.540 63.677 63.200 -0.105 0.000 0.953 285 S HN 0.294 nan 8.310 nan 0.000 0.547 286 P HA -0.194 nan 4.420 nan 0.000 0.216 286 P C 1.491 178.535 177.300 -0.426 0.000 1.153 286 P CA 2.061 64.911 63.100 -0.417 0.000 0.858 286 P CB -0.376 30.913 31.700 -0.685 0.000 0.789 287 A N 0.446 123.003 122.820 -0.437 0.000 1.902 287 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 287 A C 2.230 179.836 177.584 0.037 0.000 1.181 287 A CA 1.641 53.668 52.037 -0.017 0.000 0.623 287 A CB -1.403 17.678 19.000 0.134 0.000 0.818 287 A HN 0.284 nan 8.150 nan 0.000 0.443 288 Q N -0.791 118.996 119.800 -0.022 0.000 2.472 288 Q HA 0.208 4.548 4.340 -0.000 0.000 0.208 288 Q C 1.144 177.154 176.000 0.017 0.000 0.958 288 Q CA 0.318 56.125 55.803 0.006 0.000 0.932 288 Q CB -0.033 28.696 28.738 -0.016 0.000 1.007 288 Q HN 0.622 nan 8.270 nan 0.000 0.508 289 L N 0.429 121.652 121.223 0.001 0.000 2.640 289 L HA 0.113 4.453 4.340 -0.000 0.000 0.230 289 L C 0.348 177.328 176.870 0.184 0.000 1.123 289 L CA -0.229 54.634 54.840 0.038 0.000 0.900 289 L CB 0.361 42.342 42.059 -0.131 0.000 1.146 289 L HN 0.100 nan 8.230 nan 0.000 0.484 290 E N 1.693 122.005 120.200 0.187 0.000 2.534 290 E HA 0.014 4.364 4.350 -0.000 0.000 0.264 290 E C -0.024 176.717 176.600 0.235 0.000 0.981 290 E CA 0.338 56.892 56.400 0.257 0.000 0.948 290 E CB 0.739 30.593 29.700 0.257 0.000 0.934 290 E HN 0.215 nan 8.360 nan 0.000 0.459 291 L N 3.326 124.693 121.223 0.240 0.000 2.456 291 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 291 L C 1.211 178.064 176.870 -0.030 0.000 1.189 291 L CA 0.271 55.173 54.840 0.104 0.000 0.846 291 L CB 0.135 42.233 42.059 0.065 0.000 1.111 291 L HN 0.169 nan 8.230 nan 0.000 0.475 292 R N 3.008 123.463 120.500 -0.075 0.000 3.235 292 R HA 0.094 4.434 4.340 -0.000 0.000 0.232 292 R C 0.525 176.669 176.300 -0.259 0.000 1.475 292 R CA -0.451 55.562 56.100 -0.145 0.000 1.405 292 R CB 0.524 30.785 30.300 -0.065 0.000 1.266 292 R HN 0.643 nan 8.270 nan 0.000 0.650 293 M N 1.774 121.042 119.600 -0.552 0.000 2.218 293 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 293 M C 1.922 177.949 176.300 -0.455 0.000 1.081 293 M CA 1.942 56.877 55.300 -0.608 0.000 1.100 293 M CB -0.402 31.451 32.600 -1.245 0.000 1.258 293 M HN 0.268 nan 8.290 nan 0.000 0.438 294 V N 0.406 119.935 119.914 -0.641 0.000 2.252 294 V HA -0.396 3.724 4.120 -0.000 0.000 0.255 294 V C 2.261 178.271 176.094 -0.139 0.000 1.071 294 V CA 2.468 64.504 62.300 -0.440 0.000 1.050 294 V CB -1.674 29.957 31.823 -0.320 0.000 0.654 294 V HN 0.577 nan 8.190 nan 0.000 0.448 295 Q N 0.556 120.281 119.800 -0.125 0.000 2.234 295 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 295 Q C 2.092 178.087 176.000 -0.009 0.000 0.980 295 Q CA 1.728 57.501 55.803 -0.049 0.000 0.869 295 Q CB -0.476 28.231 28.738 -0.052 0.000 0.912 295 Q HN 0.707 nan 8.270 nan 0.000 0.436 296 S N -0.173 115.522 115.700 -0.008 0.000 2.597 296 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 296 S C 1.185 175.858 174.600 0.123 0.000 0.955 296 S CA -0.304 57.925 58.200 0.049 0.000 0.933 296 S CB 0.185 63.407 63.200 0.035 0.000 0.788 296 S HN 0.289 nan 8.310 nan 0.000 0.488 297 K N 2.490 122.993 120.400 0.172 0.000 2.032 297 K HA -0.228 4.092 4.320 -0.000 0.000 0.218 297 K C 1.659 178.349 176.600 0.149 0.000 1.054 297 K CA 1.416 57.860 56.287 0.261 0.000 0.941 297 K CB -0.050 32.621 32.500 0.285 0.000 0.720 297 K HN 0.031 nan 8.250 nan 0.000 0.449 298 K N 0.853 121.320 120.400 0.111 0.000 2.063 298 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 298 K C 1.806 178.474 176.600 0.114 0.000 1.048 298 K CA 1.621 57.963 56.287 0.092 0.000 0.928 298 K CB -0.491 32.048 32.500 0.065 0.000 0.713 298 K HN 0.354 nan 8.250 nan 0.000 0.442 299 D N 0.647 121.122 120.400 0.126 0.000 2.178 299 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 299 D C 2.015 178.444 176.300 0.216 0.000 0.974 299 D CA 0.624 54.736 54.000 0.187 0.000 0.841 299 D CB -0.111 40.816 40.800 0.210 0.000 0.953 299 D HN 0.190 nan 8.370 nan 0.000 0.478 300 I N 0.931 121.612 120.570 0.185 0.000 2.252 300 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 300 I C 2.184 178.434 176.117 0.222 0.000 1.102 300 I CA 0.979 62.395 61.300 0.193 0.000 1.385 300 I CB -0.141 37.949 38.000 0.150 0.000 1.064 300 I HN -0.028 nan 8.210 nan 0.000 0.414 301 E N 0.138 120.436 120.200 0.163 0.000 2.085 301 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 301 E C 0.388 177.147 176.600 0.264 0.000 0.994 301 E CA 1.036 57.532 56.400 0.161 0.000 0.801 301 E CB 0.058 29.814 29.700 0.094 0.000 0.743 301 E HN 0.215 nan 8.360 nan 0.000 0.453 302 S N 1.118 116.950 115.700 0.220 0.000 2.381 302 S HA 0.191 4.660 4.470 -0.000 0.000 0.193 302 S C -2.608 172.088 174.600 0.159 0.000 1.287 302 S CA -0.986 57.325 58.200 0.184 0.000 1.199 302 S CB 1.562 64.837 63.200 0.124 0.000 1.214 302 S HN 0.067 nan 8.310 nan 0.000 0.444 303 P HA 0.319 nan 4.420 nan 0.000 0.287 303 P C -0.336 177.041 177.300 0.129 0.000 1.281 303 P CA -0.316 62.894 63.100 0.182 0.000 0.781 303 P CB 0.853 32.609 31.700 0.093 0.000 0.903 304 E N 2.843 123.225 120.200 0.303 0.000 2.392 304 E HA 0.136 4.486 4.350 -0.000 0.000 0.264 304 E C -0.479 176.189 176.600 0.112 0.000 1.024 304 E CA -0.220 56.293 56.400 0.189 0.000 0.903 304 E CB -0.038 29.782 29.700 0.199 0.000 0.963 304 E HN 0.241 nan 8.360 nan 0.000 0.432 305 I N 5.214 125.789 120.570 0.008 0.000 2.421 305 I HA 0.001 4.171 4.170 -0.000 0.000 0.291 305 I C 0.957 177.055 176.117 -0.031 0.000 1.089 305 I CA 0.198 61.467 61.300 -0.052 0.000 1.354 305 I CB 0.763 38.716 38.000 -0.077 0.000 1.413 305 I HN 0.488 nan 8.210 nan 0.000 0.513 306 V N 4.891 124.763 119.914 -0.070 0.000 3.528 306 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 306 V C 0.208 176.218 176.094 -0.140 0.000 1.404 306 V CA -0.081 62.161 62.300 -0.097 0.000 1.065 306 V CB 0.066 31.809 31.823 -0.134 0.000 0.904 306 V HN 0.429 nan 8.190 nan 0.000 0.435 307 V N -1.966 117.883 119.914 -0.108 0.000 2.577 307 V HA 0.631 4.751 4.120 -0.000 0.000 0.303 307 V C -0.965 175.096 176.094 -0.054 0.000 1.042 307 V CA -0.516 61.740 62.300 -0.074 0.000 0.872 307 V CB 1.852 33.643 31.823 -0.054 0.000 0.998 307 V HN 0.280 nan 8.190 nan 0.000 0.423 308 Q N 3.034 122.810 119.800 -0.040 0.000 2.347 308 Q HA 0.659 4.999 4.340 -0.000 0.000 0.262 308 Q C 0.091 176.075 176.000 -0.026 0.000 0.980 308 Q CA -0.360 55.420 55.803 -0.038 0.000 0.867 308 Q CB 1.994 30.710 28.738 -0.037 0.000 1.242 308 Q HN 1.143 nan 8.270 nan 0.000 0.453 309 A N 2.678 125.484 122.820 -0.024 0.000 2.440 309 A HA 0.336 4.656 4.320 -0.000 0.000 0.251 309 A C 0.287 177.863 177.584 -0.014 0.000 1.089 309 A CA -0.202 51.828 52.037 -0.011 0.000 0.779 309 A CB 0.158 19.154 19.000 -0.006 0.000 1.022 309 A HN 0.673 nan 8.150 nan 0.000 0.492 310 T N 0.194 114.743 114.554 -0.009 0.000 2.799 310 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 310 T C -0.231 174.465 174.700 -0.007 0.000 0.973 310 T CA -0.700 61.393 62.100 -0.012 0.000 1.035 310 T CB 1.036 69.895 68.868 -0.014 0.000 0.932 310 T HN 0.462 nan 8.240 nan 0.000 0.469 311 V N 5.171 125.080 119.914 -0.008 0.000 2.368 311 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 311 V C 0.694 176.786 176.094 -0.003 0.000 1.045 311 V CA -0.769 61.529 62.300 -0.003 0.000 0.899 311 V CB -0.152 31.668 31.823 -0.005 0.000 1.006 311 V HN 0.804 nan 8.190 nan 0.000 0.470 312 L N 0.000 121.224 121.223 0.001 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 312 L CB 0.000 42.060 42.059 0.002 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502