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_G 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 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.146 0.000 0.988 1 M CB 0.000 32.438 32.600 -0.270 0.000 1.302 2 E N 0.328 120.471 120.200 -0.094 0.000 2.526 2 E HA 0.298 4.648 4.350 -0.000 0.000 0.208 2 E C -0.949 175.607 176.600 -0.074 0.000 0.997 2 E CA 0.332 56.686 56.400 -0.077 0.000 0.961 2 E CB 0.544 30.220 29.700 -0.041 0.000 1.030 2 E HN 0.765 nan 8.360 nan 0.000 0.483 3 E N 0.231 120.381 120.200 -0.083 0.000 2.250 3 E HA 0.279 4.629 4.350 -0.000 0.000 0.265 3 E C -0.361 176.182 176.600 -0.095 0.000 1.033 3 E CA -0.776 55.592 56.400 -0.054 0.000 0.888 3 E CB 0.752 30.452 29.700 0.001 0.000 1.151 3 E HN -0.081 nan 8.360 nan 0.000 0.412 4 E N 0.473 120.640 120.200 -0.055 0.000 2.316 4 E HA 0.192 4.542 4.350 -0.000 0.000 0.275 4 E C -0.955 175.617 176.600 -0.047 0.000 1.029 4 E CA -0.135 56.229 56.400 -0.059 0.000 0.871 4 E CB 1.021 30.704 29.700 -0.027 0.000 1.022 4 E HN 0.362 nan 8.360 nan 0.000 0.418 5 C N 3.644 122.898 119.300 -0.077 0.000 2.727 5 C HA 0.277 4.737 4.460 -0.000 0.000 0.369 5 C C 0.049 175.117 174.990 0.130 0.000 1.067 5 C CA -0.708 58.319 59.018 0.015 0.000 1.273 5 C CB 0.949 28.576 27.740 -0.189 0.000 1.778 5 C HN 0.673 nan 8.230 nan 0.000 0.467 6 R N 2.709 123.328 120.500 0.198 0.000 2.368 6 R HA 0.816 5.156 4.340 -0.000 0.000 0.302 6 R C -1.257 175.265 176.300 0.371 0.000 1.002 6 R CA -0.195 56.052 56.100 0.245 0.000 0.929 6 R CB 1.013 31.415 30.300 0.170 0.000 1.073 6 R HN 0.547 nan 8.270 nan 0.000 0.464 7 V N 5.928 126.030 119.914 0.314 0.000 2.483 7 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 7 V C -0.775 175.376 176.094 0.094 0.000 1.027 7 V CA -0.929 61.501 62.300 0.217 0.000 0.855 7 V CB 1.513 33.365 31.823 0.049 0.000 0.995 7 V HN 0.624 nan 8.190 nan 0.000 0.424 8 L N 4.551 125.693 121.223 -0.134 0.000 2.328 8 L HA 0.523 4.863 4.340 -0.000 0.000 0.280 8 L C 0.405 177.162 176.870 -0.189 0.000 1.111 8 L CA 0.673 55.265 54.840 -0.414 0.000 0.909 8 L CB 0.915 42.303 42.059 -1.118 0.000 1.277 8 L HN 0.668 nan 8.230 nan 0.000 0.433 9 S N 5.817 121.472 115.700 -0.074 0.000 2.465 9 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 9 S C -0.152 174.454 174.600 0.010 0.000 1.201 9 S CA -0.559 57.632 58.200 -0.015 0.000 1.053 9 S CB 0.037 63.242 63.200 0.009 0.000 0.953 9 S HN 0.547 nan 8.310 nan 0.000 0.488 10 I N 5.788 126.380 120.570 0.037 0.000 2.428 10 I HA 0.378 4.548 4.170 -0.000 0.000 0.279 10 I C -0.019 176.192 176.117 0.156 0.000 1.040 10 I CA -0.308 61.052 61.300 0.100 0.000 1.171 10 I CB 0.810 38.860 38.000 0.084 0.000 1.312 10 I HN 0.638 nan 8.210 nan 0.000 0.470 11 Q N 2.946 122.826 119.800 0.133 0.000 2.707 11 Q HA 0.417 4.757 4.340 -0.000 0.000 0.307 11 Q C -0.552 175.484 176.000 0.060 0.000 0.934 11 Q CA -1.047 54.829 55.803 0.123 0.000 0.753 11 Q CB 1.850 30.651 28.738 0.106 0.000 1.478 11 Q HN 0.609 nan 8.270 nan 0.000 0.458 12 S N -0.411 115.305 115.700 0.027 0.000 2.584 12 S HA 0.245 4.715 4.470 -0.000 0.000 0.270 12 S C -0.645 173.887 174.600 -0.115 0.000 1.346 12 S CA -0.212 57.908 58.200 -0.133 0.000 1.018 12 S CB 0.454 63.441 63.200 -0.355 0.000 0.899 12 S HN 0.668 nan 8.310 nan 0.000 0.542 13 H N -0.418 118.490 119.070 -0.270 0.000 2.679 13 H HA 0.610 5.166 4.556 0.000 0.000 0.360 13 H C -0.967 174.230 175.328 -0.218 0.000 1.105 13 H CA -0.929 55.007 56.048 -0.188 0.000 1.196 13 H CB 1.642 31.333 29.762 -0.118 0.000 1.636 13 H HN 0.762 nan 8.280 nan 0.000 0.531 14 V N 3.296 122.858 119.914 -0.587 0.000 2.604 14 V HA 0.363 4.483 4.120 -0.000 0.000 0.305 14 V C 0.565 176.425 176.094 -0.390 0.000 1.043 14 V CA -0.727 61.380 62.300 -0.322 0.000 0.888 14 V CB 0.970 32.628 31.823 -0.275 0.000 0.995 14 V HN 0.733 nan 8.190 nan 0.000 0.429 15 V N 2.463 122.319 119.914 -0.096 0.000 2.233 15 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 15 V C 1.548 177.542 176.094 -0.167 0.000 1.050 15 V CA 2.240 64.515 62.300 -0.042 0.000 1.010 15 V CB -0.458 31.369 31.823 0.007 0.000 0.637 15 V HN 1.017 nan 8.190 nan 0.000 0.444 16 R N -0.176 120.204 120.500 -0.201 0.000 2.474 16 R HA 0.526 4.866 4.340 -0.000 0.000 0.295 16 R C -0.018 176.101 176.300 -0.302 0.000 0.980 16 R CA 0.722 56.682 56.100 -0.234 0.000 0.934 16 R CB 1.240 31.423 30.300 -0.195 0.000 1.101 16 R HN 0.554 nan 8.270 nan 0.000 0.469 17 G N 2.266 110.848 108.800 -0.364 0.000 2.661 17 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.685 17 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.685 17 G C -1.793 172.673 174.900 -0.723 0.000 1.298 17 G CA -0.710 44.183 45.100 -0.345 0.000 0.855 17 G HN 0.533 nan 8.290 nan 0.000 0.560 18 Y N -0.765 119.542 120.300 0.012 0.000 2.388 18 Y HA 0.678 5.228 4.550 -0.000 0.000 0.328 18 Y C 0.582 176.484 175.900 0.004 0.000 0.963 18 Y CA -0.583 57.509 58.100 -0.013 0.000 1.240 18 Y CB 1.933 40.388 38.460 -0.009 0.000 1.118 18 Y HN 0.668 nan 8.280 nan 0.000 0.484 19 V N 1.558 121.471 119.914 -0.000 0.000 3.236 19 V HA 0.694 4.814 4.120 -0.000 0.000 0.287 19 V C 0.222 176.261 176.094 -0.092 0.000 1.491 19 V CA -0.206 62.073 62.300 -0.036 0.000 1.037 19 V CB 1.763 33.539 31.823 -0.078 0.000 1.160 19 V HN 0.959 nan 8.190 nan 0.000 0.453 20 G N 3.705 112.461 108.800 -0.074 0.000 2.575 20 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 20 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 20 G C 0.691 175.588 174.900 -0.006 0.000 1.264 20 G CA 1.107 46.173 45.100 -0.057 0.000 0.935 20 G HN 1.038 nan 8.290 nan 0.000 0.568 21 N N -0.004 118.700 118.700 0.007 0.000 2.272 21 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 21 N C 2.420 177.958 175.510 0.047 0.000 1.014 21 N CA 1.227 54.305 53.050 0.047 0.000 0.870 21 N CB -0.095 38.441 38.487 0.081 0.000 0.975 21 N HN 0.370 nan 8.380 nan 0.000 0.433 22 R N 0.362 120.843 120.500 -0.032 0.000 2.127 22 R HA -0.035 4.305 4.340 -0.000 0.000 0.238 22 R C 1.774 178.161 176.300 0.145 0.000 1.134 22 R CA 1.130 57.202 56.100 -0.047 0.000 0.975 22 R CB -0.448 29.674 30.300 -0.298 0.000 0.865 22 R HN 0.276 nan 8.270 nan 0.000 0.447 23 A N -0.196 122.706 122.820 0.136 0.000 2.095 23 A HA 0.230 4.550 4.320 -0.000 0.000 0.212 23 A C 2.051 179.725 177.584 0.150 0.000 1.162 23 A CA 0.935 53.094 52.037 0.203 0.000 0.753 23 A CB 0.038 19.130 19.000 0.154 0.000 0.840 23 A HN 0.283 nan 8.150 nan 0.000 0.468 24 A N -0.910 121.974 122.820 0.105 0.000 1.997 24 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 24 A C 2.153 179.775 177.584 0.063 0.000 1.178 24 A CA 1.728 53.804 52.037 0.065 0.000 0.698 24 A CB -0.741 18.281 19.000 0.037 0.000 0.842 24 A HN 0.349 nan 8.150 nan 0.000 0.458 25 T N -0.536 114.081 114.554 0.106 0.000 2.777 25 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 25 T C 1.635 176.416 174.700 0.135 0.000 1.040 25 T CA 1.434 63.596 62.100 0.105 0.000 1.141 25 T CB -0.412 68.532 68.868 0.126 0.000 0.868 25 T HN 0.394 nan 8.240 nan 0.000 0.444 26 F N 3.087 123.066 119.950 0.048 0.000 2.046 26 F HA -0.030 4.496 4.527 -0.000 0.000 0.297 26 F C -0.996 174.810 175.800 0.009 0.000 1.123 26 F CA 0.954 58.978 58.000 0.039 0.000 1.199 26 F CB -1.277 37.751 39.000 0.047 0.000 0.972 26 F HN 0.118 nan 8.300 nan 0.000 0.474 27 P HA -0.228 nan 4.420 nan 0.000 0.213 27 P C 2.156 179.377 177.300 -0.132 0.000 1.170 27 P CA 2.124 65.210 63.100 -0.023 0.000 0.902 27 P CB -0.185 31.532 31.700 0.029 0.000 0.789 28 L N -1.136 120.011 121.223 -0.126 0.000 2.081 28 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 28 L C 2.662 179.515 176.870 -0.029 0.000 1.080 28 L CA 1.695 56.448 54.840 -0.145 0.000 0.754 28 L CB -0.956 40.983 42.059 -0.201 0.000 0.893 28 L HN 0.108 nan 8.230 nan 0.000 0.433 29 Q N -0.348 119.400 119.800 -0.088 0.000 1.990 29 Q HA -0.177 4.163 4.340 -0.000 0.000 0.200 29 Q C 2.328 178.211 176.000 -0.194 0.000 0.980 29 Q CA 1.876 57.613 55.803 -0.111 0.000 0.832 29 Q CB -0.435 28.230 28.738 -0.121 0.000 0.897 29 Q HN 0.562 nan 8.270 nan 0.000 0.427 30 V N -1.044 118.642 119.914 -0.381 0.000 2.828 30 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 30 V C 1.738 177.723 176.094 -0.182 0.000 1.101 30 V CA 1.452 63.539 62.300 -0.355 0.000 1.123 30 V CB -0.615 30.878 31.823 -0.550 0.000 0.704 30 V HN 0.268 nan 8.190 nan 0.000 0.493 31 L N 0.496 121.637 121.223 -0.137 0.000 2.446 31 L HA 0.421 4.761 4.340 -0.000 0.000 0.219 31 L C 2.044 178.862 176.870 -0.087 0.000 1.116 31 L CA 0.950 55.739 54.840 -0.085 0.000 0.844 31 L CB -0.045 41.959 42.059 -0.090 0.000 0.970 31 L HN 0.647 nan 8.230 nan 0.000 0.457 32 G N -1.013 107.732 108.800 -0.092 0.000 2.231 32 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.206 32 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.206 32 G C 0.127 174.868 174.900 -0.265 0.000 0.996 32 G CA -0.638 44.344 45.100 -0.196 0.000 0.645 32 G HN 0.071 nan 8.290 nan 0.000 0.498 33 F N 1.446 121.284 119.950 -0.186 0.000 2.418 33 F HA 0.617 5.144 4.527 -0.000 0.000 0.341 33 F C 0.810 176.550 175.800 -0.100 0.000 1.120 33 F CA -0.465 57.433 58.000 -0.171 0.000 1.232 33 F CB 1.006 39.865 39.000 -0.234 0.000 1.175 33 F HN 0.018 nan 8.300 nan 0.000 0.569 34 E N 1.825 122.089 120.200 0.106 0.000 2.130 34 E HA 0.425 4.775 4.350 -0.000 0.000 0.284 34 E C -1.325 175.351 176.600 0.127 0.000 1.018 34 E CA -0.298 56.151 56.400 0.081 0.000 0.817 34 E CB 0.757 30.491 29.700 0.056 0.000 1.078 34 E HN 0.333 nan 8.360 nan 0.000 0.396 35 V N 4.200 124.175 119.914 0.101 0.000 2.532 35 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 35 V C -0.548 175.617 176.094 0.118 0.000 1.041 35 V CA -0.808 61.554 62.300 0.103 0.000 0.926 35 V CB 1.894 33.757 31.823 0.066 0.000 0.992 35 V HN 0.629 nan 8.190 nan 0.000 0.457 36 D N 3.025 123.506 120.400 0.134 0.000 2.471 36 D HA 0.642 5.282 4.640 -0.000 0.000 0.245 36 D C -0.249 176.093 176.300 0.071 0.000 1.116 36 D CA 0.087 54.174 54.000 0.145 0.000 0.853 36 D CB 1.730 42.709 40.800 0.298 0.000 1.123 36 D HN 0.788 nan 8.370 nan 0.000 0.540 37 A N 2.239 125.102 122.820 0.072 0.000 2.276 37 A HA 0.619 4.939 4.320 -0.000 0.000 0.316 37 A C -0.464 177.158 177.584 0.063 0.000 1.229 37 A CA -0.557 51.517 52.037 0.062 0.000 0.851 37 A CB 0.819 19.863 19.000 0.074 0.000 1.165 37 A HN 0.365 nan 8.150 nan 0.000 0.513 38 V N 4.241 124.194 119.914 0.066 0.000 2.409 38 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 38 V C -0.593 175.565 176.094 0.106 0.000 1.020 38 V CA -0.963 61.392 62.300 0.092 0.000 0.848 38 V CB 1.578 33.468 31.823 0.111 0.000 0.990 38 V HN 0.866 nan 8.190 nan 0.000 0.430 39 N N 3.051 121.795 118.700 0.074 0.000 2.462 39 N HA 0.119 4.859 4.740 -0.000 0.000 0.242 39 N C 1.301 176.805 175.510 -0.010 0.000 1.010 39 N CA 0.019 53.091 53.050 0.038 0.000 0.939 39 N CB 1.827 40.312 38.487 -0.004 0.000 1.127 39 N HN 0.785 nan 8.380 nan 0.000 0.509 40 S N 0.772 116.434 115.700 -0.064 0.000 2.419 40 S HA -0.066 4.404 4.470 -0.000 0.000 0.235 40 S C 0.976 175.369 174.600 -0.345 0.000 1.019 40 S CA 0.646 58.609 58.200 -0.394 0.000 0.982 40 S CB -0.286 62.640 63.200 -0.457 0.000 0.789 40 S HN 0.438 nan 8.310 nan 0.000 0.490 41 V N -2.471 117.299 119.914 -0.241 0.000 3.204 41 V HA 0.645 4.765 4.120 -0.000 0.000 0.298 41 V C -1.543 174.390 176.094 -0.268 0.000 1.328 41 V CA -1.085 61.037 62.300 -0.296 0.000 1.035 41 V CB 1.913 33.336 31.823 -0.667 0.000 1.095 41 V HN 0.214 nan 8.190 nan 0.000 0.442 42 Q N 1.991 121.722 119.800 -0.114 0.000 2.397 42 Q HA 0.617 4.957 4.340 -0.000 0.000 0.260 42 Q C -2.184 174.007 176.000 0.318 0.000 1.002 42 Q CA -0.479 55.355 55.803 0.051 0.000 0.716 42 Q CB 1.384 30.153 28.738 0.051 0.000 1.258 42 Q HN 0.732 nan 8.270 nan 0.000 0.477 43 F N 0.035 120.040 119.950 0.091 0.000 2.557 43 F HA 0.346 4.873 4.527 -0.000 0.000 0.336 43 F C 1.716 177.538 175.800 0.037 0.000 1.058 43 F CA -0.987 57.074 58.000 0.103 0.000 0.988 43 F CB 1.347 40.401 39.000 0.090 0.000 1.275 43 F HN 0.641 nan 8.300 nan 0.000 0.488 44 S N 0.699 116.545 115.700 0.242 0.000 2.356 44 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 44 S C 0.258 174.819 174.600 -0.065 0.000 1.032 44 S CA 1.360 59.592 58.200 0.053 0.000 1.005 44 S CB -0.781 62.422 63.200 0.004 0.000 0.867 44 S HN 0.822 nan 8.310 nan 0.000 0.449 45 N N -0.149 118.502 118.700 -0.083 0.000 3.522 45 N HA 0.422 5.162 4.740 -0.000 0.000 0.328 45 N C -1.128 174.307 175.510 -0.125 0.000 1.623 45 N CA -0.857 52.003 53.050 -0.316 0.000 0.812 45 N CB 0.152 38.086 38.487 -0.922 0.000 2.008 45 N HN 0.441 nan 8.380 nan 0.000 0.601 46 H N -2.410 116.560 119.070 -0.167 0.000 2.481 46 H HA 0.364 4.920 4.556 -0.000 0.000 0.339 46 H C 0.722 176.016 175.328 -0.056 0.000 1.131 46 H CA -0.076 55.905 56.048 -0.112 0.000 1.301 46 H CB 0.751 30.458 29.762 -0.091 0.000 1.476 46 H HN 0.719 nan 8.280 nan 0.000 0.529 47 T N -0.599 113.883 114.554 -0.121 0.000 3.026 47 T HA -0.138 4.212 4.350 -0.000 0.000 0.271 47 T C 1.978 176.742 174.700 0.107 0.000 1.149 47 T CA 0.844 62.755 62.100 -0.315 0.000 1.088 47 T CB -0.841 67.626 68.868 -0.669 0.000 0.857 47 T HN 0.810 nan 8.240 nan 0.000 0.551 48 G N -0.424 108.678 108.800 0.504 0.000 2.534 48 G HA2 0.077 4.037 3.960 -0.000 0.000 0.217 48 G HA3 0.077 4.037 3.960 -0.000 0.000 0.217 48 G C 0.218 175.204 174.900 0.145 0.000 1.128 48 G CA -0.249 45.056 45.100 0.342 0.000 0.784 48 G HN 0.587 nan 8.290 nan 0.000 0.542 49 Y N 0.468 120.753 120.300 -0.025 0.000 2.314 49 Y HA 0.194 4.744 4.550 0.000 0.000 0.334 49 Y C 2.103 178.026 175.900 0.040 0.000 1.266 49 Y CA -0.140 57.937 58.100 -0.038 0.000 1.391 49 Y CB 1.180 39.599 38.460 -0.069 0.000 1.306 49 Y HN -0.014 nan 8.280 nan 0.000 0.558 50 S N -0.057 115.723 115.700 0.133 0.000 2.365 50 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 50 S C 0.086 174.561 174.600 -0.209 0.000 1.039 50 S CA 1.233 59.381 58.200 -0.087 0.000 1.033 50 S CB -0.348 62.740 63.200 -0.186 0.000 0.887 50 S HN 0.546 nan 8.310 nan 0.000 0.447 51 H N -0.942 118.223 119.070 0.160 0.000 2.679 51 H HA 0.458 5.013 4.556 -0.000 0.000 0.367 51 H C -0.690 174.741 175.328 0.172 0.000 1.162 51 H CA -0.901 55.194 56.048 0.078 0.000 1.181 51 H CB 1.475 31.228 29.762 -0.015 0.000 1.693 51 H HN 0.484 nan 8.280 nan 0.000 0.538 52 W N 0.841 122.158 121.300 0.028 0.000 3.800 52 W HA 0.476 5.136 4.660 -0.000 0.000 0.299 52 W C -2.106 174.306 176.519 -0.179 0.000 1.231 52 W CA -0.833 56.454 57.345 -0.096 0.000 1.232 52 W CB 1.128 30.512 29.460 -0.127 0.000 1.291 52 W HN 0.432 nan 8.180 nan 0.000 0.514 53 K N 1.912 122.261 120.400 -0.086 0.000 2.400 53 K HA 0.869 5.189 4.320 -0.000 0.000 0.246 53 K C -0.082 176.507 176.600 -0.018 0.000 0.995 53 K CA -0.779 55.364 56.287 -0.241 0.000 0.840 53 K CB 2.744 35.142 32.500 -0.170 0.000 1.293 53 K HN 0.855 nan 8.250 nan 0.000 0.445 54 G N 0.401 109.192 108.800 -0.014 0.000 2.327 54 G HA2 0.101 4.061 3.960 -0.000 0.000 0.291 54 G HA3 0.101 4.061 3.960 -0.000 0.000 0.291 54 G C -2.031 173.028 174.900 0.265 0.000 1.290 54 G CA -0.714 44.535 45.100 0.249 0.000 0.857 54 G HN 0.426 nan 8.290 nan 0.000 0.520 55 Q N -0.805 119.218 119.800 0.372 0.000 2.378 55 Q HA 0.839 5.179 4.340 -0.000 0.000 0.276 55 Q C -0.859 175.347 176.000 0.343 0.000 1.083 55 Q CA -1.038 54.929 55.803 0.274 0.000 0.856 55 Q CB 2.279 31.104 28.738 0.145 0.000 1.383 55 Q HN 0.841 nan 8.270 nan 0.000 0.458 56 V N 0.486 120.534 119.914 0.223 0.000 3.040 56 V HA 0.503 4.623 4.120 -0.000 0.000 0.312 56 V C -0.629 175.489 176.094 0.040 0.000 1.115 56 V CA -0.931 61.453 62.300 0.139 0.000 0.998 56 V CB 1.972 33.907 31.823 0.187 0.000 1.042 56 V HN 0.625 nan 8.190 nan 0.000 0.433 57 L N 2.632 123.814 121.223 -0.068 0.000 2.334 57 L HA 0.617 4.957 4.340 -0.000 0.000 0.272 57 L C -0.094 176.798 176.870 0.036 0.000 1.020 57 L CA -0.007 54.825 54.840 -0.014 0.000 0.812 57 L CB 1.733 43.789 42.059 -0.005 0.000 1.264 57 L HN 0.960 nan 8.230 nan 0.000 0.439 58 N N -1.778 117.015 118.700 0.155 0.000 2.453 58 N HA 0.359 5.099 4.740 -0.000 0.000 0.290 58 N C 0.518 176.185 175.510 0.263 0.000 1.250 58 N CA -0.345 52.823 53.050 0.197 0.000 0.815 58 N CB 0.751 39.308 38.487 0.116 0.000 1.381 58 N HN 0.429 nan 8.380 nan 0.000 0.510 59 S N -0.555 115.264 115.700 0.197 0.000 2.399 59 S HA -0.285 4.185 4.470 -0.000 0.000 0.235 59 S C 0.807 175.444 174.600 0.063 0.000 1.063 59 S CA 1.776 60.029 58.200 0.088 0.000 1.070 59 S CB -0.683 62.537 63.200 0.034 0.000 0.904 59 S HN 0.679 nan 8.310 nan 0.000 0.456 60 D N 1.511 121.956 120.400 0.075 0.000 2.117 60 D HA -0.053 4.587 4.640 -0.000 0.000 0.198 60 D C 2.137 178.483 176.300 0.076 0.000 0.982 60 D CA 1.209 55.245 54.000 0.060 0.000 0.828 60 D CB -0.397 40.435 40.800 0.053 0.000 0.967 60 D HN 0.629 nan 8.370 nan 0.000 0.464 61 E N 0.132 120.397 120.200 0.108 0.000 2.150 61 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 61 E C 2.069 178.752 176.600 0.139 0.000 0.985 61 E CA 0.307 56.776 56.400 0.116 0.000 0.814 61 E CB -0.048 29.728 29.700 0.127 0.000 0.752 61 E HN 0.155 nan 8.360 nan 0.000 0.466 62 L N 1.394 122.717 121.223 0.166 0.000 2.109 62 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 62 L C 2.438 179.337 176.870 0.048 0.000 1.086 62 L CA 1.737 56.633 54.840 0.094 0.000 0.760 62 L CB -0.471 41.485 42.059 -0.172 0.000 0.910 62 L HN -0.033 nan 8.230 nan 0.000 0.437 63 Q N 0.182 120.006 119.800 0.040 0.000 2.030 63 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 63 Q C 2.175 178.229 176.000 0.090 0.000 0.986 63 Q CA 2.316 58.160 55.803 0.069 0.000 0.843 63 Q CB -0.343 28.421 28.738 0.044 0.000 0.904 63 Q HN 0.621 nan 8.270 nan 0.000 0.420 64 E N -0.442 119.798 120.200 0.067 0.000 2.068 64 E HA -0.260 4.090 4.350 -0.000 0.000 0.207 64 E C 1.973 178.604 176.600 0.052 0.000 1.032 64 E CA 1.896 58.326 56.400 0.050 0.000 0.839 64 E CB -0.340 29.389 29.700 0.048 0.000 0.758 64 E HN 0.409 nan 8.360 nan 0.000 0.457 65 L N -0.411 120.857 121.223 0.075 0.000 1.989 65 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 65 L C 2.596 179.522 176.870 0.093 0.000 1.071 65 L CA 1.527 56.414 54.840 0.079 0.000 0.749 65 L CB -0.739 41.381 42.059 0.101 0.000 0.890 65 L HN 0.258 nan 8.230 nan 0.000 0.431 66 Y N 1.329 121.625 120.300 -0.006 0.000 2.097 66 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 66 Y C 2.386 178.283 175.900 -0.004 0.000 1.152 66 Y CA 1.771 59.867 58.100 -0.008 0.000 1.136 66 Y CB -0.448 37.990 38.460 -0.037 0.000 0.975 66 Y HN 0.233 nan 8.280 nan 0.000 0.498 67 D N -0.641 119.740 120.400 -0.033 0.000 2.116 67 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 67 D C 2.417 178.634 176.300 -0.138 0.000 0.998 67 D CA 1.597 55.534 54.000 -0.105 0.000 0.836 67 D CB -0.999 39.787 40.800 -0.025 0.000 0.951 67 D HN 0.510 nan 8.370 nan 0.000 0.449 68 G N 0.733 109.486 108.800 -0.079 0.000 2.491 68 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 68 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 68 G C 1.765 176.595 174.900 -0.117 0.000 1.180 68 G CA 0.797 45.852 45.100 -0.075 0.000 0.774 68 G HN 0.288 nan 8.290 nan 0.000 0.562 69 L N -0.136 121.011 121.223 -0.127 0.000 2.056 69 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 69 L C 2.766 179.494 176.870 -0.236 0.000 1.078 69 L CA 1.421 56.178 54.840 -0.137 0.000 0.749 69 L CB -0.393 41.622 42.059 -0.073 0.000 0.901 69 L HN 0.146 nan 8.230 nan 0.000 0.433 70 K N 1.123 121.300 120.400 -0.373 0.000 1.987 70 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 70 K C 1.982 178.401 176.600 -0.302 0.000 1.051 70 K CA 1.787 57.856 56.287 -0.364 0.000 0.942 70 K CB -0.778 31.476 32.500 -0.410 0.000 0.722 70 K HN 0.115 nan 8.250 nan 0.000 0.444 71 L N 0.845 121.902 121.223 -0.277 0.000 2.137 71 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 71 L C 1.739 178.299 176.870 -0.516 0.000 1.085 71 L CA 1.413 56.061 54.840 -0.321 0.000 0.760 71 L CB -0.478 41.465 42.059 -0.194 0.000 0.893 71 L HN 0.322 nan 8.230 nan 0.000 0.434 72 N N -1.671 116.795 118.700 -0.390 0.000 2.353 72 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 72 N C -0.198 175.153 175.510 -0.266 0.000 1.098 72 N CA 0.203 53.057 53.050 -0.328 0.000 0.872 72 N CB 0.231 38.631 38.487 -0.145 0.000 0.970 72 N HN 0.350 nan 8.380 nan 0.000 0.467 73 H N -1.181 117.839 119.070 -0.084 0.000 2.886 73 H HA -0.071 4.485 4.556 -0.000 0.000 0.294 73 H C 0.546 175.816 175.328 -0.096 0.000 1.246 73 H CA 0.702 56.699 56.048 -0.085 0.000 1.142 73 H CB -2.012 27.712 29.762 -0.064 0.000 1.358 73 H HN 0.122 nan 8.280 nan 0.000 0.406 74 V N -1.565 118.324 119.914 -0.042 0.000 3.176 74 V HA 0.111 4.231 4.120 -0.000 0.000 0.332 74 V C 1.201 177.195 176.094 -0.167 0.000 1.414 74 V CA 0.147 62.395 62.300 -0.088 0.000 1.133 74 V CB 0.676 32.460 31.823 -0.065 0.000 1.088 74 V HN 0.421 nan 8.190 nan 0.000 0.473 75 N N 1.779 120.405 118.700 -0.122 0.000 3.245 75 N HA 0.185 4.925 4.740 -0.000 0.000 0.296 75 N C -0.377 175.054 175.510 -0.130 0.000 1.254 75 N CA 0.010 53.034 53.050 -0.043 0.000 1.190 75 N CB 0.355 38.812 38.487 -0.051 0.000 1.460 75 N HN 0.733 nan 8.380 nan 0.000 0.538 76 Q N 1.489 120.970 119.800 -0.532 0.000 2.294 76 Q HA 0.377 4.717 4.340 -0.000 0.000 0.264 76 Q C -1.362 174.217 176.000 -0.702 0.000 0.992 76 Q CA -0.542 55.029 55.803 -0.387 0.000 0.747 76 Q CB 1.527 30.132 28.738 -0.220 0.000 1.262 76 Q HN 0.393 nan 8.270 nan 0.000 0.452 77 Y N -0.180 120.152 120.300 0.052 0.000 2.693 77 Y HA 0.387 4.937 4.550 -0.000 0.000 0.331 77 Y C 0.669 176.600 175.900 0.051 0.000 1.092 77 Y CA -0.832 57.307 58.100 0.065 0.000 1.131 77 Y CB 1.551 40.054 38.460 0.073 0.000 1.318 77 Y HN 0.505 nan 8.280 nan 0.000 0.510 78 D N -1.193 119.366 120.400 0.264 0.000 2.473 78 D HA 0.101 4.741 4.640 -0.000 0.000 0.230 78 D C -0.836 175.425 176.300 -0.064 0.000 1.097 78 D CA 0.837 54.907 54.000 0.115 0.000 0.861 78 D CB 0.924 41.848 40.800 0.206 0.000 1.114 78 D HN 0.320 nan 8.370 nan 0.000 0.500 79 Y N -0.286 120.112 120.300 0.162 0.000 2.638 79 Y HA 0.489 5.039 4.550 -0.000 0.000 0.339 79 Y C -0.472 175.462 175.900 0.056 0.000 1.084 79 Y CA -0.968 57.197 58.100 0.107 0.000 1.068 79 Y CB 2.230 40.722 38.460 0.054 0.000 1.294 79 Y HN -0.430 nan 8.280 nan 0.000 0.480 80 V N 2.458 122.514 119.914 0.235 0.000 2.711 80 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 80 V C -1.692 174.532 176.094 0.217 0.000 1.097 80 V CA -0.611 61.727 62.300 0.064 0.000 0.906 80 V CB 2.189 33.912 31.823 -0.167 0.000 1.015 80 V HN 0.489 nan 8.190 nan 0.000 0.427 81 L N 5.249 126.542 121.223 0.116 0.000 2.381 81 L HA 0.924 5.264 4.340 -0.000 0.000 0.274 81 L C -0.037 176.927 176.870 0.157 0.000 0.988 81 L CA 0.249 55.186 54.840 0.161 0.000 0.824 81 L CB 2.140 44.230 42.059 0.052 0.000 1.263 81 L HN 0.898 nan 8.230 nan 0.000 0.410 82 T N 1.243 115.957 114.554 0.267 0.000 2.893 82 T HA 0.960 5.310 4.350 -0.000 0.000 0.291 82 T C -0.148 174.696 174.700 0.241 0.000 1.028 82 T CA -0.047 62.197 62.100 0.241 0.000 0.995 82 T CB 1.888 70.931 68.868 0.291 0.000 1.051 82 T HN 0.809 nan 8.240 nan 0.000 0.470 83 G N 0.484 109.422 108.800 0.231 0.000 3.265 83 G HA2 0.419 4.379 3.960 -0.000 0.000 0.171 83 G HA3 0.419 4.379 3.960 -0.000 0.000 0.171 83 G C -1.132 173.932 174.900 0.275 0.000 1.110 83 G CA -0.959 44.283 45.100 0.237 0.000 0.855 83 G HN 0.798 nan 8.290 nan 0.000 0.658 84 Y N 2.116 122.485 120.300 0.115 0.000 2.865 84 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 84 Y C 0.007 175.935 175.900 0.047 0.000 1.269 84 Y CA 1.297 59.446 58.100 0.082 0.000 1.585 84 Y CB 0.116 38.564 38.460 -0.020 0.000 1.224 84 Y HN 0.348 nan 8.280 nan 0.000 0.554 85 T N 6.941 121.308 114.554 -0.311 0.000 2.889 85 T HA 0.410 4.760 4.350 -0.000 0.000 0.315 85 T C 0.191 174.695 174.700 -0.326 0.000 1.291 85 T CA -0.995 60.969 62.100 -0.227 0.000 1.028 85 T CB 1.870 70.745 68.868 0.011 0.000 1.235 85 T HN 0.623 nan 8.240 nan 0.000 0.491 86 R N -0.013 120.380 120.500 -0.178 0.000 2.487 86 R HA 0.208 4.548 4.340 -0.000 0.000 0.272 86 R C -0.449 175.856 176.300 0.008 0.000 0.928 86 R CA -0.308 55.751 56.100 -0.068 0.000 1.077 86 R CB 0.643 30.977 30.300 0.056 0.000 1.265 86 R HN 0.440 nan 8.270 nan 0.000 0.537 87 D N 1.721 122.122 120.400 0.002 0.000 2.392 87 D HA 0.043 4.683 4.640 -0.000 0.000 0.228 87 D C 0.671 177.023 176.300 0.085 0.000 1.074 87 D CA -0.111 53.925 54.000 0.060 0.000 0.838 87 D CB 1.500 42.349 40.800 0.081 0.000 1.067 87 D HN -0.068 nan 8.370 nan 0.000 0.511 88 K N 2.218 122.648 120.400 0.049 0.000 2.103 88 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 88 K C 1.196 177.808 176.600 0.020 0.000 1.048 88 K CA 1.251 57.547 56.287 0.015 0.000 0.930 88 K CB 0.163 32.670 32.500 0.011 0.000 0.716 88 K HN 0.205 nan 8.250 nan 0.000 0.444 89 S N 0.761 116.492 115.700 0.052 0.000 2.359 89 S HA -0.147 4.323 4.470 -0.000 0.000 0.224 89 S C 1.553 176.185 174.600 0.052 0.000 1.035 89 S CA 1.424 59.650 58.200 0.043 0.000 1.018 89 S CB -0.548 62.689 63.200 0.062 0.000 0.876 89 S HN 0.413 nan 8.310 nan 0.000 0.448 90 F N 2.108 122.031 119.950 -0.045 0.000 2.046 90 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 90 F C 2.080 177.824 175.800 -0.093 0.000 1.123 90 F CA 1.281 59.248 58.000 -0.054 0.000 1.199 90 F CB -0.599 38.381 39.000 -0.033 0.000 0.972 90 F HN 0.123 nan 8.300 nan 0.000 0.474 91 L N 0.712 121.993 121.223 0.096 0.000 1.990 91 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 91 L C 2.520 179.282 176.870 -0.180 0.000 1.072 91 L CA 2.249 57.033 54.840 -0.093 0.000 0.755 91 L CB -1.515 40.407 42.059 -0.230 0.000 0.889 91 L HN 0.211 nan 8.230 nan 0.000 0.432 92 A N -0.638 122.099 122.820 -0.140 0.000 1.873 92 A HA -0.350 3.970 4.320 -0.000 0.000 0.218 92 A C 2.457 179.944 177.584 -0.161 0.000 1.193 92 A CA 2.681 54.640 52.037 -0.129 0.000 0.629 92 A CB -0.883 18.066 19.000 -0.085 0.000 0.826 92 A HN 0.645 nan 8.150 nan 0.000 0.447 93 M N -0.302 119.185 119.600 -0.189 0.000 2.106 93 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 93 M C 1.898 178.003 176.300 -0.324 0.000 1.068 93 M CA 2.242 57.399 55.300 -0.240 0.000 1.100 93 M CB -0.366 32.074 32.600 -0.266 0.000 1.351 93 M HN 0.169 nan 8.290 nan 0.000 0.404 94 V N 0.022 119.701 119.914 -0.392 0.000 2.317 94 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 94 V C 2.358 178.251 176.094 -0.335 0.000 1.065 94 V CA 1.943 63.996 62.300 -0.412 0.000 1.049 94 V CB -0.878 30.735 31.823 -0.350 0.000 0.651 94 V HN 0.489 nan 8.190 nan 0.000 0.450 95 V N 0.243 120.015 119.914 -0.237 0.000 2.233 95 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 95 V C 2.295 178.283 176.094 -0.176 0.000 1.050 95 V CA 2.375 64.574 62.300 -0.168 0.000 1.010 95 V CB -0.878 30.887 31.823 -0.097 0.000 0.637 95 V HN 0.538 nan 8.190 nan 0.000 0.444 96 D N 0.171 120.472 120.400 -0.166 0.000 2.133 96 D HA -0.204 4.436 4.640 -0.000 0.000 0.192 96 D C 2.020 178.204 176.300 -0.193 0.000 1.001 96 D CA 1.660 55.573 54.000 -0.144 0.000 0.844 96 D CB -0.396 40.326 40.800 -0.131 0.000 0.944 96 D HN 0.418 nan 8.370 nan 0.000 0.447 97 I N 0.434 120.815 120.570 -0.315 0.000 2.127 97 I HA -0.262 3.908 4.170 -0.000 0.000 0.241 97 I C 2.413 178.339 176.117 -0.318 0.000 1.075 97 I CA 0.787 61.807 61.300 -0.467 0.000 1.334 97 I CB -0.427 37.138 38.000 -0.726 0.000 1.040 97 I HN -0.061 nan 8.210 nan 0.000 0.405 98 V N 0.621 120.344 119.914 -0.319 0.000 2.282 98 V HA -0.344 3.776 4.120 -0.000 0.000 0.249 98 V C 2.465 178.478 176.094 -0.135 0.000 1.057 98 V CA 2.008 64.138 62.300 -0.283 0.000 1.032 98 V CB -0.892 30.694 31.823 -0.396 0.000 0.645 98 V HN 0.495 nan 8.190 nan 0.000 0.447 99 Q N -0.451 119.288 119.800 -0.101 0.000 2.050 99 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 99 Q C 2.412 178.399 176.000 -0.022 0.000 0.980 99 Q CA 1.858 57.635 55.803 -0.042 0.000 0.840 99 Q CB -0.255 28.463 28.738 -0.034 0.000 0.898 99 Q HN 0.746 nan 8.270 nan 0.000 0.424 100 E N 0.759 120.943 120.200 -0.027 0.000 2.130 100 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 100 E C 1.915 178.545 176.600 0.050 0.000 0.998 100 E CA 0.911 57.325 56.400 0.024 0.000 0.806 100 E CB -0.020 29.715 29.700 0.059 0.000 0.738 100 E HN 0.321 nan 8.360 nan 0.000 0.459 101 L N 0.281 121.530 121.223 0.044 0.000 2.072 101 L HA -0.125 4.215 4.340 -0.000 0.000 0.205 101 L C 2.646 179.545 176.870 0.048 0.000 1.079 101 L CA 1.011 55.898 54.840 0.079 0.000 0.752 101 L CB -0.301 41.816 42.059 0.096 0.000 0.906 101 L HN 0.030 nan 8.230 nan 0.000 0.436 102 K N -0.331 120.082 120.400 0.021 0.000 2.209 102 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 102 K C 2.190 178.802 176.600 0.021 0.000 1.048 102 K CA 1.160 57.459 56.287 0.021 0.000 0.940 102 K CB 0.049 32.561 32.500 0.019 0.000 0.729 102 K HN 0.183 nan 8.250 nan 0.000 0.451 103 Q N 0.764 120.577 119.800 0.021 0.000 2.020 103 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 103 Q C 1.940 177.952 176.000 0.021 0.000 0.974 103 Q CA 1.529 57.344 55.803 0.019 0.000 0.829 103 Q CB -0.005 28.745 28.738 0.020 0.000 0.894 103 Q HN 0.303 nan 8.270 nan 0.000 0.433 104 Q N -0.005 119.812 119.800 0.029 0.000 2.061 104 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 104 Q C 0.436 176.447 176.000 0.019 0.000 0.984 104 Q CA 1.106 56.925 55.803 0.026 0.000 0.846 104 Q CB -0.149 28.613 28.738 0.039 0.000 0.902 104 Q HN 0.293 nan 8.270 nan 0.000 0.421 105 N N 0.132 118.846 118.700 0.024 0.000 2.569 105 N HA 0.143 4.883 4.740 -0.000 0.000 0.254 105 N C -2.436 173.081 175.510 0.012 0.000 1.004 105 N CA -1.790 51.270 53.050 0.016 0.000 0.904 105 N CB 1.496 39.996 38.487 0.021 0.000 1.165 105 N HN -0.205 nan 8.380 nan 0.000 0.513 106 P HA -0.045 nan 4.420 nan 0.000 0.223 106 P C 0.750 178.049 177.300 -0.002 0.000 1.151 106 P CA 0.822 63.925 63.100 0.005 0.000 0.787 106 P CB 0.223 31.927 31.700 0.005 0.000 0.788 107 R N -0.875 119.619 120.500 -0.009 0.000 2.313 107 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 107 R C 0.921 177.182 176.300 -0.064 0.000 0.958 107 R CA -0.216 55.869 56.100 -0.026 0.000 1.047 107 R CB -0.664 29.625 30.300 -0.018 0.000 0.955 107 R HN 0.298 nan 8.270 nan 0.000 0.481 108 L N 1.521 122.714 121.223 -0.051 0.000 2.456 108 L HA 0.090 4.430 4.340 -0.000 0.000 0.272 108 L C -0.525 176.283 176.870 -0.105 0.000 1.189 108 L CA -0.038 54.750 54.840 -0.088 0.000 0.846 108 L CB 0.808 42.862 42.059 -0.010 0.000 1.111 108 L HN -0.255 nan 8.230 nan 0.000 0.475 109 V N 5.614 125.390 119.914 -0.230 0.000 2.495 109 V HA 0.257 4.377 4.120 -0.000 0.000 0.298 109 V C -0.785 175.375 176.094 0.110 0.000 1.031 109 V CA -0.451 61.784 62.300 -0.107 0.000 0.871 109 V CB 1.405 33.092 31.823 -0.228 0.000 0.988 109 V HN 0.675 nan 8.190 nan 0.000 0.432 110 Y N 4.381 124.695 120.300 0.022 0.000 2.356 110 Y HA 0.646 5.196 4.550 0.000 0.000 0.334 110 Y C -0.555 175.389 175.900 0.075 0.000 0.958 110 Y CA -0.949 57.181 58.100 0.049 0.000 1.196 110 Y CB 1.598 40.070 38.460 0.019 0.000 1.137 110 Y HN 0.436 nan 8.280 nan 0.000 0.485 111 V N 6.884 126.956 119.914 0.262 0.000 2.406 111 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 111 V C -0.187 175.857 176.094 -0.083 0.000 1.043 111 V CA -0.559 61.757 62.300 0.026 0.000 0.915 111 V CB 0.895 32.766 31.823 0.080 0.000 0.988 111 V HN 0.910 nan 8.190 nan 0.000 0.466 112 C N 4.976 124.095 119.300 -0.302 0.000 2.301 112 C HA 0.562 5.022 4.460 -0.000 0.000 0.323 112 C C -0.348 174.620 174.990 -0.037 0.000 1.265 112 C CA -0.679 58.205 59.018 -0.223 0.000 1.503 112 C CB 0.389 27.806 27.740 -0.538 0.000 2.195 112 C HN 0.904 nan 8.230 nan 0.000 0.477 113 D N 7.450 127.891 120.400 0.069 0.000 2.428 113 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 113 D C -1.812 174.496 176.300 0.014 0.000 1.123 113 D CA -2.016 52.017 54.000 0.056 0.000 0.869 113 D CB 1.390 42.251 40.800 0.101 0.000 1.032 113 D HN 0.522 nan 8.370 nan 0.000 0.506 114 P HA -0.020 nan 4.420 nan 0.000 0.237 114 P C -0.144 176.854 177.300 -0.504 0.000 1.701 114 P CA -0.245 62.573 63.100 -0.470 0.000 0.955 114 P CB -0.190 31.286 31.700 -0.374 0.000 1.937 115 V N 2.959 122.713 119.914 -0.266 0.000 2.409 115 V HA -0.006 4.114 4.120 -0.000 0.000 0.270 115 V C 1.607 177.611 176.094 -0.149 0.000 1.019 115 V CA 1.115 63.373 62.300 -0.070 0.000 1.066 115 V CB -0.480 31.450 31.823 0.177 0.000 1.021 115 V HN 0.386 nan 8.190 nan 0.000 0.476 116 M N 2.995 122.465 119.600 -0.218 0.000 2.069 116 M HA 0.386 4.866 4.480 -0.000 0.000 0.208 116 M C 0.895 176.944 176.300 -0.418 0.000 1.459 116 M CA 0.605 55.769 55.300 -0.227 0.000 0.992 116 M CB 1.184 33.624 32.600 -0.266 0.000 1.566 116 M HN 0.670 nan 8.290 nan 0.000 0.571 117 G N -0.348 108.155 108.800 -0.495 0.000 2.788 117 G HA2 0.531 4.491 3.960 -0.000 0.000 0.293 117 G HA3 0.531 4.491 3.960 -0.000 0.000 0.293 117 G C -2.337 172.239 174.900 -0.540 0.000 1.392 117 G CA -0.225 44.519 45.100 -0.594 0.000 0.810 117 G HN 0.026 nan 8.290 nan 0.000 0.508 118 D N -0.690 119.423 120.400 -0.478 0.000 2.498 118 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 118 D C 0.158 176.163 176.300 -0.491 0.000 1.070 118 D CA -0.430 53.416 54.000 -0.257 0.000 0.842 118 D CB 1.795 42.593 40.800 -0.004 0.000 1.361 118 D HN 0.383 nan 8.370 nan 0.000 0.484 119 Q N 1.858 121.502 119.800 -0.260 0.000 3.041 119 Q HA 0.243 4.583 4.340 -0.000 0.000 0.372 119 Q C -0.288 175.619 176.000 -0.155 0.000 1.241 119 Q CA -0.647 55.006 55.803 -0.250 0.000 1.010 119 Q CB 0.104 28.819 28.738 -0.038 0.000 1.467 119 Q HN 0.240 nan 8.270 nan 0.000 0.462 120 R N -0.013 120.385 120.500 -0.171 0.000 2.604 120 R HA 0.478 4.818 4.340 -0.000 0.000 0.287 120 R C -0.700 175.542 176.300 -0.095 0.000 0.970 120 R CA -0.548 55.492 56.100 -0.100 0.000 0.946 120 R CB 0.524 30.781 30.300 -0.071 0.000 1.127 120 R HN 0.248 nan 8.270 nan 0.000 0.473 121 N N 0.370 119.031 118.700 -0.065 0.000 2.776 121 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 121 N C 0.226 175.705 175.510 -0.051 0.000 1.111 121 N CA 1.652 54.670 53.050 -0.054 0.000 0.711 121 N CB -1.053 37.402 38.487 -0.054 0.000 1.065 121 N HN 1.161 nan 8.380 nan 0.000 0.556 122 G N -0.464 108.307 108.800 -0.048 0.000 2.952 122 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 122 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 122 G C -0.961 173.910 174.900 -0.047 0.000 1.462 122 G CA -0.058 45.020 45.100 -0.036 0.000 1.157 122 G HN 0.579 nan 8.290 nan 0.000 0.544 123 E N 1.106 121.275 120.200 -0.051 0.000 2.222 123 E HA 0.621 4.971 4.350 -0.000 0.000 0.272 123 E C 0.502 177.001 176.600 -0.168 0.000 0.982 123 E CA -0.408 55.957 56.400 -0.058 0.000 0.842 123 E CB 1.989 31.690 29.700 0.001 0.000 1.144 123 E HN 0.930 nan 8.360 nan 0.000 0.397 124 G N 0.474 109.052 108.800 -0.370 0.000 2.795 124 G HA2 0.682 4.642 3.960 -0.000 0.000 0.267 124 G HA3 0.682 4.642 3.960 -0.000 0.000 0.267 124 G C -1.213 173.316 174.900 -0.619 0.000 1.362 124 G CA -0.518 44.169 45.100 -0.689 0.000 1.048 124 G HN 0.691 nan 8.290 nan 0.000 0.547 125 A N -0.924 121.503 122.820 -0.654 0.000 2.515 125 A HA 0.683 5.003 4.320 -0.000 0.000 0.298 125 A C -0.273 177.262 177.584 -0.082 0.000 1.059 125 A CA -0.643 51.294 52.037 -0.166 0.000 0.698 125 A CB 1.243 20.207 19.000 -0.060 0.000 1.289 125 A HN 0.593 nan 8.150 nan 0.000 0.404 126 M N 1.488 121.209 119.600 0.203 0.000 2.243 126 M HA 0.215 4.695 4.480 -0.000 0.000 0.341 126 M C -0.158 176.202 176.300 0.099 0.000 1.130 126 M CA 0.307 55.691 55.300 0.140 0.000 1.162 126 M CB 0.269 32.943 32.600 0.124 0.000 1.497 126 M HN 0.778 nan 8.290 nan 0.000 0.456 127 Y N 0.638 121.011 120.300 0.121 0.000 2.720 127 Y HA 0.567 5.117 4.550 -0.000 0.000 0.277 127 Y C -0.429 175.531 175.900 0.100 0.000 1.144 127 Y CA -1.376 56.785 58.100 0.102 0.000 1.221 127 Y CB -0.982 37.536 38.460 0.096 0.000 1.163 127 Y HN 0.327 nan 8.280 nan 0.000 0.537 128 V N -3.887 116.174 119.914 0.245 0.000 3.147 128 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 128 V C -3.025 173.133 176.094 0.108 0.000 1.209 128 V CA -3.096 59.287 62.300 0.138 0.000 1.023 128 V CB 1.885 33.734 31.823 0.043 0.000 1.059 128 V HN -0.168 nan 8.190 nan 0.000 0.435 129 P HA 0.178 nan 4.420 nan 0.000 0.266 129 P C -0.218 177.125 177.300 0.071 0.000 1.193 129 P CA 0.352 63.502 63.100 0.083 0.000 0.770 129 P CB 0.399 32.144 31.700 0.076 0.000 0.836 130 D N 0.831 121.269 120.400 0.063 0.000 2.178 130 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 130 D C 0.983 177.312 176.300 0.048 0.000 0.980 130 D CA 1.394 55.425 54.000 0.051 0.000 0.842 130 D CB -0.644 40.182 40.800 0.044 0.000 0.948 130 D HN 0.542 nan 8.370 nan 0.000 0.472 131 D N 0.348 120.776 120.400 0.047 0.000 2.389 131 D HA -0.152 4.488 4.640 -0.000 0.000 0.221 131 D C 1.522 177.847 176.300 0.042 0.000 0.974 131 D CA 0.543 54.566 54.000 0.038 0.000 0.923 131 D CB -0.340 40.480 40.800 0.033 0.000 0.892 131 D HN 0.286 nan 8.370 nan 0.000 0.518 132 L N -0.648 120.617 121.223 0.070 0.000 2.307 132 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 132 L C 2.030 179.013 176.870 0.188 0.000 1.099 132 L CA -0.015 54.891 54.840 0.110 0.000 0.816 132 L CB -0.241 41.933 42.059 0.192 0.000 0.952 132 L HN 0.123 nan 8.230 nan 0.000 0.455 133 L N 1.721 123.022 121.223 0.130 0.000 1.971 133 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 133 L C -0.384 176.537 176.870 0.086 0.000 1.072 133 L CA 2.357 57.252 54.840 0.093 0.000 0.758 133 L CB -1.773 40.290 42.059 0.006 0.000 0.889 133 L HN 0.072 nan 8.230 nan 0.000 0.433 134 P HA -0.169 nan 4.420 nan 0.000 0.215 134 P C 1.996 179.313 177.300 0.029 0.000 1.157 134 P CA 2.126 65.243 63.100 0.029 0.000 0.874 134 P CB -0.180 31.530 31.700 0.017 0.000 0.790 135 V N -1.053 118.868 119.914 0.011 0.000 2.287 135 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 135 V C 2.660 178.727 176.094 -0.045 0.000 1.053 135 V CA 1.886 64.159 62.300 -0.046 0.000 1.027 135 V CB -1.725 30.027 31.823 -0.119 0.000 0.646 135 V HN -0.018 nan 8.190 nan 0.000 0.447 136 Y N -0.165 120.131 120.300 -0.006 0.000 2.181 136 Y HA -0.181 4.369 4.550 0.000 0.000 0.288 136 Y C 2.883 178.771 175.900 -0.020 0.000 1.146 136 Y CA 1.840 59.935 58.100 -0.009 0.000 1.164 136 Y CB -0.166 38.279 38.460 -0.025 0.000 0.982 136 Y HN 0.002 nan 8.280 nan 0.000 0.515 137 R N 0.306 120.890 120.500 0.139 0.000 2.096 137 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 137 R C 1.491 177.813 176.300 0.037 0.000 1.127 137 R CA 1.968 58.104 56.100 0.059 0.000 0.968 137 R CB -0.041 30.276 30.300 0.028 0.000 0.861 137 R HN 0.469 nan 8.270 nan 0.000 0.440 138 E N -1.335 118.882 120.200 0.029 0.000 2.372 138 E HA 0.035 4.385 4.350 -0.000 0.000 0.201 138 E C 1.574 178.181 176.600 0.012 0.000 0.938 138 E CA 0.230 56.639 56.400 0.016 0.000 0.944 138 E CB 0.598 30.303 29.700 0.008 0.000 0.937 138 E HN 0.081 nan 8.360 nan 0.000 0.495 139 K N 0.097 120.500 120.400 0.005 0.000 2.350 139 K HA 0.130 4.450 4.320 -0.000 0.000 0.196 139 K C 1.907 178.518 176.600 0.018 0.000 1.084 139 K CA 0.361 56.647 56.287 -0.002 0.000 0.967 139 K CB 0.916 33.398 32.500 -0.031 0.000 0.950 139 K HN -0.049 nan 8.250 nan 0.000 0.512 140 V N 1.080 121.012 119.914 0.030 0.000 2.341 140 V HA -0.134 3.986 4.120 -0.000 0.000 0.240 140 V C 2.337 178.490 176.094 0.098 0.000 1.035 140 V CA 1.006 63.360 62.300 0.091 0.000 1.033 140 V CB -0.369 31.513 31.823 0.098 0.000 0.678 140 V HN -0.106 nan 8.190 nan 0.000 0.464 141 V N 0.804 120.767 119.914 0.081 0.000 2.317 141 V HA -0.204 3.916 4.120 -0.000 0.000 0.251 141 V C 0.110 176.213 176.094 0.015 0.000 1.065 141 V CA 2.680 64.996 62.300 0.026 0.000 1.049 141 V CB -2.113 29.721 31.823 0.018 0.000 0.651 141 V HN 0.483 nan 8.190 nan 0.000 0.450 142 P HA -0.174 nan 4.420 nan 0.000 0.216 142 P C 1.821 179.145 177.300 0.040 0.000 1.157 142 P CA 1.601 64.719 63.100 0.030 0.000 0.880 142 P CB -0.053 31.665 31.700 0.030 0.000 0.791 143 V N -2.027 117.927 119.914 0.067 0.000 3.623 143 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 143 V C 0.674 176.845 176.094 0.128 0.000 1.248 143 V CA 0.152 62.518 62.300 0.109 0.000 1.156 143 V CB -1.285 30.627 31.823 0.149 0.000 0.870 143 V HN -0.021 nan 8.190 nan 0.000 0.453 144 A N -0.260 122.553 122.820 -0.012 0.000 2.327 144 A HA 0.397 4.717 4.320 -0.000 0.000 0.283 144 A C 0.734 178.252 177.584 -0.111 0.000 1.127 144 A CA -0.137 51.760 52.037 -0.234 0.000 0.810 144 A CB 0.317 19.082 19.000 -0.392 0.000 1.066 144 A HN 0.429 nan 8.150 nan 0.000 0.492 145 D N 0.601 120.938 120.400 -0.105 0.000 2.355 145 D HA 0.186 4.826 4.640 -0.000 0.000 0.206 145 D C -0.026 176.265 176.300 -0.015 0.000 1.010 145 D CA 1.223 55.216 54.000 -0.012 0.000 0.875 145 D CB 0.397 41.221 40.800 0.039 0.000 0.966 145 D HN 0.512 nan 8.370 nan 0.000 0.512 146 I N 1.818 122.343 120.570 -0.074 0.000 2.586 146 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 146 I C -0.797 175.264 176.117 -0.094 0.000 1.147 146 I CA -0.806 60.468 61.300 -0.044 0.000 1.047 146 I CB 2.498 40.504 38.000 0.010 0.000 1.244 146 I HN -0.220 nan 8.210 nan 0.000 0.429 147 I N 2.277 122.802 120.570 -0.076 0.000 2.530 147 I HA 0.662 4.832 4.170 -0.000 0.000 0.297 147 I C 0.162 176.273 176.117 -0.010 0.000 1.011 147 I CA -0.453 60.803 61.300 -0.073 0.000 1.107 147 I CB 2.231 40.173 38.000 -0.097 0.000 1.285 147 I HN 0.601 nan 8.210 nan 0.000 0.436 148 T N 1.668 116.236 114.554 0.023 0.000 3.514 148 T HA 0.452 4.802 4.350 -0.000 0.000 0.259 148 T C -2.362 172.358 174.700 0.033 0.000 1.466 148 T CA -1.560 60.602 62.100 0.105 0.000 1.562 148 T CB 0.005 69.012 68.868 0.232 0.000 0.924 148 T HN 0.520 nan 8.240 nan 0.000 0.678 149 P HA 0.234 nan 4.420 nan 0.000 0.274 149 P C -0.422 176.844 177.300 -0.057 0.000 1.246 149 P CA -0.432 62.630 63.100 -0.064 0.000 0.795 149 P CB 0.989 32.633 31.700 -0.092 0.000 1.006 150 N N 0.155 118.821 118.700 -0.058 0.000 2.524 150 N HA -0.003 4.737 4.740 -0.000 0.000 0.283 150 N C 1.411 176.915 175.510 -0.009 0.000 1.142 150 N CA -0.417 52.620 53.050 -0.022 0.000 0.984 150 N CB 0.666 39.164 38.487 0.019 0.000 1.155 150 N HN 0.446 nan 8.380 nan 0.000 0.467 151 Q N 2.578 122.386 119.800 0.012 0.000 2.062 151 Q HA -0.260 4.080 4.340 -0.000 0.000 0.209 151 Q C 1.488 177.522 176.000 0.058 0.000 0.996 151 Q CA 1.856 57.671 55.803 0.021 0.000 0.859 151 Q CB -0.125 28.634 28.738 0.034 0.000 0.920 151 Q HN 0.759 nan 8.270 nan 0.000 0.415 152 F N 1.574 121.480 119.950 -0.073 0.000 2.025 152 F HA -0.254 4.273 4.527 -0.000 0.000 0.297 152 F C 1.948 177.689 175.800 -0.099 0.000 1.132 152 F CA 2.401 60.351 58.000 -0.082 0.000 1.191 152 F CB -0.577 38.361 39.000 -0.104 0.000 0.963 152 F HN 0.189 nan 8.300 nan 0.000 0.481 153 E N 0.346 120.419 120.200 -0.213 0.000 2.049 153 E HA -0.272 4.078 4.350 -0.000 0.000 0.198 153 E C 2.362 178.792 176.600 -0.284 0.000 1.007 153 E CA 1.402 57.583 56.400 -0.366 0.000 0.809 153 E CB -0.660 28.900 29.700 -0.233 0.000 0.749 153 E HN 0.517 nan 8.360 nan 0.000 0.450 154 A N 1.578 124.297 122.820 -0.168 0.000 1.892 154 A HA -0.317 4.003 4.320 -0.000 0.000 0.218 154 A C 1.992 179.498 177.584 -0.131 0.000 1.188 154 A CA 2.008 53.968 52.037 -0.128 0.000 0.631 154 A CB -0.602 18.348 19.000 -0.083 0.000 0.822 154 A HN 0.260 nan 8.150 nan 0.000 0.447 155 E N -0.764 119.356 120.200 -0.133 0.000 2.031 155 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 155 E C 1.966 178.463 176.600 -0.172 0.000 0.994 155 E CA 1.201 57.533 56.400 -0.112 0.000 0.800 155 E CB -0.396 29.262 29.700 -0.069 0.000 0.752 155 E HN 0.446 nan 8.360 nan 0.000 0.447 156 L N 1.072 122.106 121.223 -0.316 0.000 2.051 156 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 156 L C 2.216 178.967 176.870 -0.199 0.000 1.076 156 L CA 1.590 56.228 54.840 -0.337 0.000 0.758 156 L CB -0.270 41.453 42.059 -0.561 0.000 0.890 156 L HN 0.131 nan 8.230 nan 0.000 0.433 157 L N -1.752 119.367 121.223 -0.173 0.000 2.023 157 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 157 L C 2.264 179.090 176.870 -0.072 0.000 1.073 157 L CA 1.605 56.382 54.840 -0.106 0.000 0.745 157 L CB -1.112 40.886 42.059 -0.100 0.000 0.900 157 L HN 0.385 nan 8.230 nan 0.000 0.435 158 T N -2.661 111.849 114.554 -0.072 0.000 3.163 158 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 158 T C 1.514 176.191 174.700 -0.039 0.000 1.156 158 T CA 0.429 62.501 62.100 -0.046 0.000 1.072 158 T CB -0.177 68.666 68.868 -0.042 0.000 0.937 158 T HN 0.540 nan 8.240 nan 0.000 0.528 159 G N 1.528 110.296 108.800 -0.054 0.000 2.186 159 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 159 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 159 G C 0.414 175.299 174.900 -0.025 0.000 0.982 159 G CA 0.677 45.752 45.100 -0.043 0.000 0.670 159 G HN 0.673 nan 8.290 nan 0.000 0.533 160 R N -0.891 119.597 120.500 -0.019 0.000 2.936 160 R HA 0.828 5.168 4.340 -0.000 0.000 0.218 160 R C -0.135 176.182 176.300 0.027 0.000 1.528 160 R CA -0.704 55.404 56.100 0.013 0.000 1.005 160 R CB 0.810 31.125 30.300 0.024 0.000 2.099 160 R HN 0.111 nan 8.270 nan 0.000 0.527 161 K N 0.970 121.419 120.400 0.081 0.000 2.550 161 K HA 0.312 4.632 4.320 -0.000 0.000 0.252 161 K C -1.229 175.492 176.600 0.202 0.000 0.943 161 K CA -0.501 55.858 56.287 0.120 0.000 0.806 161 K CB 1.223 33.792 32.500 0.115 0.000 1.289 161 K HN 0.325 nan 8.250 nan 0.000 0.435 162 I N 4.847 125.486 120.570 0.115 0.000 2.472 162 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 162 I C 0.748 176.932 176.117 0.111 0.000 1.016 162 I CA -0.172 61.129 61.300 0.003 0.000 1.348 162 I CB 0.806 38.789 38.000 -0.028 0.000 1.417 162 I HN 0.843 nan 8.210 nan 0.000 0.521 163 H N 1.771 120.846 119.070 0.007 0.000 3.394 163 H HA 0.303 4.859 4.556 -0.000 0.000 0.256 163 H C -0.275 175.057 175.328 0.005 0.000 1.180 163 H CA -0.293 55.759 56.048 0.007 0.000 1.064 163 H CB 0.204 29.970 29.762 0.006 0.000 1.854 163 H HN 0.579 nan 8.280 nan 0.000 0.731 164 S N -0.585 115.019 115.700 -0.159 0.000 2.567 164 S HA 0.111 4.581 4.470 -0.000 0.000 0.270 164 S C 0.588 175.131 174.600 -0.095 0.000 1.152 164 S CA -0.566 57.574 58.200 -0.099 0.000 0.835 164 S CB 3.010 66.143 63.200 -0.111 0.000 1.115 164 S HN 0.165 nan 8.310 nan 0.000 0.459 165 Q N 0.732 120.499 119.800 -0.053 0.000 2.061 165 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 165 Q C 1.675 177.643 176.000 -0.054 0.000 0.984 165 Q CA 2.151 57.929 55.803 -0.042 0.000 0.846 165 Q CB -0.328 28.395 28.738 -0.025 0.000 0.902 165 Q HN 0.849 nan 8.270 nan 0.000 0.421 166 E N -0.040 120.125 120.200 -0.059 0.000 2.019 166 E HA -0.266 4.084 4.350 -0.000 0.000 0.208 166 E C 1.912 178.462 176.600 -0.084 0.000 1.030 166 E CA 1.604 57.969 56.400 -0.057 0.000 0.856 166 E CB -0.029 29.639 29.700 -0.054 0.000 0.781 166 E HN 0.343 nan 8.360 nan 0.000 0.471 167 E N -0.077 120.032 120.200 -0.151 0.000 2.200 167 E HA -0.337 4.013 4.350 -0.000 0.000 0.211 167 E C 1.831 178.356 176.600 -0.126 0.000 1.048 167 E CA 1.351 57.626 56.400 -0.209 0.000 0.851 167 E CB -0.436 28.977 29.700 -0.478 0.000 0.747 167 E HN 0.394 nan 8.360 nan 0.000 0.462 168 A N 1.259 124.019 122.820 -0.100 0.000 1.825 168 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 168 A C 2.452 180.013 177.584 -0.038 0.000 1.206 168 A CA 1.309 53.310 52.037 -0.060 0.000 0.609 168 A CB -0.980 17.993 19.000 -0.045 0.000 0.851 168 A HN 0.202 nan 8.150 nan 0.000 0.445 169 L N -0.353 120.854 121.223 -0.026 0.000 2.103 169 L HA -0.326 4.014 4.340 -0.000 0.000 0.215 169 L C 2.645 179.518 176.870 0.005 0.000 1.080 169 L CA 1.986 56.824 54.840 -0.003 0.000 0.764 169 L CB -0.723 41.336 42.059 -0.000 0.000 0.890 169 L HN 0.557 nan 8.230 nan 0.000 0.435 170 E N -0.552 119.640 120.200 -0.013 0.000 2.017 170 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 170 E C 2.231 178.830 176.600 -0.001 0.000 0.997 170 E CA 1.462 57.859 56.400 -0.005 0.000 0.804 170 E CB -0.225 29.464 29.700 -0.019 0.000 0.757 170 E HN 0.260 nan 8.360 nan 0.000 0.448 171 V N 1.450 121.352 119.914 -0.020 0.000 2.370 171 V HA -0.330 3.790 4.120 -0.000 0.000 0.252 171 V C 2.322 178.398 176.094 -0.030 0.000 1.068 171 V CA 1.842 64.126 62.300 -0.027 0.000 1.061 171 V CB -0.458 31.340 31.823 -0.041 0.000 0.656 171 V HN 0.325 nan 8.190 nan 0.000 0.455 172 M N -0.714 118.872 119.600 -0.023 0.000 2.132 172 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 172 M C 1.997 178.325 176.300 0.046 0.000 1.065 172 M CA 1.787 57.057 55.300 -0.049 0.000 1.122 172 M CB -0.536 32.058 32.600 -0.011 0.000 1.365 172 M HN 0.343 nan 8.290 nan 0.000 0.411 173 D N 0.385 120.858 120.400 0.121 0.000 2.092 173 D HA -0.170 4.470 4.640 -0.000 0.000 0.193 173 D C 1.956 178.326 176.300 0.117 0.000 0.994 173 D CA 1.477 55.578 54.000 0.168 0.000 0.828 173 D CB -0.320 40.528 40.800 0.080 0.000 0.963 173 D HN 0.363 nan 8.370 nan 0.000 0.450 174 M N 0.054 119.684 119.600 0.050 0.000 2.082 174 M HA -0.166 4.314 4.480 -0.000 0.000 0.258 174 M C 2.400 178.710 176.300 0.017 0.000 1.069 174 M CA 1.182 56.497 55.300 0.026 0.000 1.102 174 M CB -0.400 32.202 32.600 0.002 0.000 1.336 174 M HN 0.019 nan 8.290 nan 0.000 0.404 175 L N -1.066 120.145 121.223 -0.020 0.000 1.994 175 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 175 L C 2.705 179.554 176.870 -0.035 0.000 1.071 175 L CA 1.290 56.090 54.840 -0.066 0.000 0.745 175 L CB -1.174 40.797 42.059 -0.147 0.000 0.892 175 L HN 0.345 nan 8.230 nan 0.000 0.431 176 H N -0.526 118.540 119.070 -0.007 0.000 2.289 176 H HA -0.237 4.319 4.556 -0.000 0.000 0.294 176 H C 2.623 177.950 175.328 -0.003 0.000 1.095 176 H CA 2.080 58.126 56.048 -0.004 0.000 1.256 176 H CB -0.572 29.190 29.762 -0.000 0.000 1.359 176 H HN 0.368 nan 8.280 nan 0.000 0.487 177 S N 0.455 116.241 115.700 0.143 0.000 2.413 177 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 177 S C 2.120 176.748 174.600 0.047 0.000 1.044 177 S CA 1.770 60.013 58.200 0.072 0.000 1.024 177 S CB -0.344 62.885 63.200 0.049 0.000 0.829 177 S HN 0.360 nan 8.310 nan 0.000 0.475 178 M N -0.241 119.381 119.600 0.037 0.000 2.506 178 M HA 0.249 4.729 4.480 -0.000 0.000 0.260 178 M C 1.844 178.159 176.300 0.025 0.000 1.104 178 M CA 0.899 56.212 55.300 0.021 0.000 1.112 178 M CB 0.156 32.760 32.600 0.006 0.000 1.401 178 M HN 0.638 nan 8.290 nan 0.000 0.473 179 G N -0.390 108.432 108.800 0.036 0.000 4.399 179 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.158 179 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.158 179 G C -2.465 172.465 174.900 0.050 0.000 1.911 179 G CA -0.653 44.469 45.100 0.036 0.000 0.926 179 G HN 0.193 nan 8.290 nan 0.000 0.292 180 P HA 0.191 nan 4.420 nan 0.000 0.264 180 P C -0.621 176.787 177.300 0.180 0.000 1.179 180 P CA 0.671 63.788 63.100 0.028 0.000 0.763 180 P CB 0.911 32.572 31.700 -0.064 0.000 0.806 181 D N 0.518 121.034 120.400 0.194 0.000 2.392 181 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 181 D C 0.061 176.586 176.300 0.376 0.000 1.046 181 D CA 0.878 55.051 54.000 0.288 0.000 0.865 181 D CB 0.476 41.345 40.800 0.115 0.000 0.969 181 D HN 0.353 nan 8.370 nan 0.000 0.509 182 T N 1.249 115.929 114.554 0.211 0.000 2.809 182 T HA 0.462 4.812 4.350 -0.000 0.000 0.284 182 T C -0.320 174.382 174.700 0.003 0.000 0.992 182 T CA -0.461 61.737 62.100 0.162 0.000 0.957 182 T CB 2.759 71.691 68.868 0.107 0.000 0.942 182 T HN -0.303 nan 8.240 nan 0.000 0.439 183 V N 3.713 123.585 119.914 -0.070 0.000 2.709 183 V HA 0.689 4.809 4.120 -0.000 0.000 0.308 183 V C -0.764 175.309 176.094 -0.034 0.000 1.062 183 V CA -0.708 61.493 62.300 -0.164 0.000 0.901 183 V CB 2.236 33.782 31.823 -0.461 0.000 1.003 183 V HN 0.714 nan 8.190 nan 0.000 0.425 184 V N 5.443 125.362 119.914 0.009 0.000 2.623 184 V HA 0.482 4.602 4.120 -0.000 0.000 0.304 184 V C -0.813 175.302 176.094 0.034 0.000 1.054 184 V CA -0.502 61.841 62.300 0.072 0.000 0.882 184 V CB 2.123 34.072 31.823 0.211 0.000 1.002 184 V HN 0.625 nan 8.190 nan 0.000 0.424 185 I N 4.611 125.182 120.570 0.001 0.000 2.287 185 I HA 0.173 4.343 4.170 -0.000 0.000 0.290 185 I C 1.857 177.930 176.117 -0.073 0.000 1.069 185 I CA -0.005 61.273 61.300 -0.036 0.000 1.237 185 I CB 0.885 38.865 38.000 -0.033 0.000 1.418 185 I HN 0.859 nan 8.210 nan 0.000 0.481 186 T N 1.725 116.185 114.554 -0.156 0.000 2.918 186 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 186 T C 0.688 175.250 174.700 -0.229 0.000 1.104 186 T CA 1.037 62.925 62.100 -0.354 0.000 1.114 186 T CB -0.163 68.374 68.868 -0.552 0.000 0.855 186 T HN 0.691 nan 8.240 nan 0.000 0.518 187 S N -1.047 114.580 115.700 -0.120 0.000 2.686 187 S HA 0.554 5.024 4.470 -0.000 0.000 0.273 187 S C -0.959 173.622 174.600 -0.031 0.000 1.060 187 S CA -0.439 57.720 58.200 -0.069 0.000 0.845 187 S CB 1.308 64.465 63.200 -0.072 0.000 1.086 187 S HN 1.348 nan 8.310 nan 0.000 0.461 188 S N 0.046 115.739 115.700 -0.012 0.000 2.643 188 S HA 0.474 4.944 4.470 -0.000 0.000 0.266 188 S C -0.428 174.179 174.600 0.011 0.000 1.130 188 S CA -0.559 57.642 58.200 0.002 0.000 0.817 188 S CB 0.314 63.514 63.200 0.001 0.000 1.107 188 S HN 0.757 nan 8.310 nan 0.000 0.471 189 N N 0.292 119.002 118.700 0.016 0.000 2.457 189 N HA 0.065 4.805 4.740 -0.000 0.000 0.180 189 N C 0.213 175.736 175.510 0.022 0.000 1.050 189 N CA 0.166 53.228 53.050 0.020 0.000 0.906 189 N CB -0.877 37.623 38.487 0.022 0.000 0.968 189 N HN 0.513 nan 8.380 nan 0.000 0.445 190 L N 2.286 123.519 121.223 0.017 0.000 2.862 190 L HA -0.159 4.181 4.340 -0.000 0.000 0.297 190 L C 0.527 177.407 176.870 0.017 0.000 1.190 190 L CA 0.362 55.209 54.840 0.013 0.000 0.902 190 L CB -0.534 41.527 42.059 0.003 0.000 1.236 190 L HN 0.180 nan 8.230 nan 0.000 0.485 191 L N 3.981 125.213 121.223 0.015 0.000 2.774 191 L HA -0.023 4.317 4.340 -0.000 0.000 0.284 191 L C 1.148 178.021 176.870 0.005 0.000 1.149 191 L CA -0.118 54.731 54.840 0.014 0.000 1.069 191 L CB -0.977 41.089 42.059 0.011 0.000 1.407 191 L HN 0.623 nan 8.230 nan 0.000 0.460 192 S N 4.128 119.836 115.700 0.012 0.000 2.558 192 S HA 0.012 4.482 4.470 -0.000 0.000 0.291 192 S C -0.927 173.642 174.600 -0.050 0.000 1.306 192 S CA -0.817 57.377 58.200 -0.010 0.000 1.056 192 S CB 0.862 64.073 63.200 0.019 0.000 0.836 192 S HN 0.462 nan 8.310 nan 0.000 0.504 193 P HA -0.103 nan 4.420 nan 0.000 0.220 193 P C 0.037 177.261 177.300 -0.126 0.000 1.144 193 P CA 1.111 64.160 63.100 -0.084 0.000 0.800 193 P CB 0.109 31.759 31.700 -0.083 0.000 0.772 194 R N -1.546 118.824 120.500 -0.216 0.000 2.512 194 R HA 0.587 4.927 4.340 -0.000 0.000 0.291 194 R C -0.694 175.390 176.300 -0.361 0.000 1.097 194 R CA -0.564 55.358 56.100 -0.296 0.000 0.940 194 R CB 0.766 30.822 30.300 -0.407 0.000 1.198 194 R HN 0.019 nan 8.270 nan 0.000 0.429 195 G N 1.336 110.095 108.800 -0.069 0.000 2.850 195 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.686 195 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.686 195 G C 0.130 175.150 174.900 0.200 0.000 1.164 195 G CA -0.042 45.163 45.100 0.175 0.000 0.826 195 G HN 0.629 nan 8.290 nan 0.000 0.586 196 S N 0.102 115.894 115.700 0.152 0.000 2.496 196 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 196 S C 1.476 176.138 174.600 0.102 0.000 0.996 196 S CA 1.408 59.669 58.200 0.101 0.000 0.927 196 S CB -0.112 63.121 63.200 0.056 0.000 0.774 196 S HN 0.824 nan 8.310 nan 0.000 0.524 197 D N 0.665 121.149 120.400 0.141 0.000 2.870 197 D HA 0.199 4.839 4.640 -0.000 0.000 0.241 197 D C -0.840 175.361 176.300 -0.165 0.000 1.234 197 D CA -0.107 53.873 54.000 -0.033 0.000 0.844 197 D CB -0.599 40.140 40.800 -0.102 0.000 1.051 197 D HN 0.312 nan 8.370 nan 0.000 0.469 198 Y N -0.373 119.906 120.300 -0.034 0.000 2.401 198 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 198 Y C -0.421 175.479 175.900 0.000 0.000 1.071 198 Y CA -0.981 57.122 58.100 0.006 0.000 1.049 198 Y CB 1.625 40.117 38.460 0.052 0.000 1.239 198 Y HN -0.078 nan 8.280 nan 0.000 0.437 199 L N 4.623 125.912 121.223 0.110 0.000 2.312 199 L HA 0.504 4.844 4.340 -0.000 0.000 0.281 199 L C -0.220 176.698 176.870 0.080 0.000 1.070 199 L CA -0.462 54.417 54.840 0.065 0.000 0.805 199 L CB 1.353 43.422 42.059 0.017 0.000 1.174 199 L HN 0.625 nan 8.230 nan 0.000 0.434 200 M N 3.067 122.697 119.600 0.050 0.000 2.404 200 M HA 0.661 5.141 4.480 -0.000 0.000 0.338 200 M C -0.947 175.358 176.300 0.008 0.000 1.150 200 M CA -0.435 54.888 55.300 0.038 0.000 1.016 200 M CB 1.837 34.455 32.600 0.030 0.000 1.672 200 M HN 0.673 nan 8.290 nan 0.000 0.448 201 A N 5.543 128.368 122.820 0.008 0.000 2.393 201 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 201 A C -1.782 175.810 177.584 0.014 0.000 1.050 201 A CA -0.714 51.318 52.037 -0.008 0.000 0.724 201 A CB 1.334 20.319 19.000 -0.025 0.000 1.248 201 A HN 0.875 nan 8.150 nan 0.000 0.424 202 L N 1.896 123.126 121.223 0.012 0.000 2.362 202 L HA 0.736 5.076 4.340 -0.000 0.000 0.275 202 L C 0.402 177.297 176.870 0.041 0.000 0.998 202 L CA -0.634 54.220 54.840 0.024 0.000 0.820 202 L CB 2.424 44.489 42.059 0.010 0.000 1.270 202 L HN 0.845 nan 8.230 nan 0.000 0.415 203 G N 0.726 109.561 108.800 0.058 0.000 2.626 203 G HA2 0.491 4.451 3.960 -0.000 0.000 0.304 203 G HA3 0.491 4.451 3.960 -0.000 0.000 0.304 203 G C -1.196 173.755 174.900 0.084 0.000 1.385 203 G CA -0.267 44.880 45.100 0.077 0.000 0.957 203 G HN 0.416 nan 8.290 nan 0.000 0.504 204 S N 1.213 116.977 115.700 0.107 0.000 2.501 204 S HA 0.714 5.184 4.470 -0.000 0.000 0.301 204 S C -0.522 174.237 174.600 0.264 0.000 1.096 204 S CA -0.629 57.687 58.200 0.194 0.000 1.063 204 S CB 1.796 65.177 63.200 0.302 0.000 1.042 204 S HN 0.719 nan 8.310 nan 0.000 0.494 205 Q N 2.482 122.397 119.800 0.192 0.000 2.315 205 Q HA 0.493 4.833 4.340 -0.000 0.000 0.273 205 Q C -1.402 174.592 176.000 -0.009 0.000 1.053 205 Q CA -0.791 55.101 55.803 0.147 0.000 0.817 205 Q CB 1.524 30.323 28.738 0.102 0.000 1.326 205 Q HN 0.780 nan 8.270 nan 0.000 0.423 206 R N 2.276 122.727 120.500 -0.081 0.000 2.502 206 R HA 0.577 4.917 4.340 -0.000 0.000 0.300 206 R C -1.631 174.632 176.300 -0.062 0.000 0.984 206 R CA -0.192 55.815 56.100 -0.154 0.000 0.882 206 R CB 2.056 32.135 30.300 -0.367 0.000 1.180 206 R HN 0.595 nan 8.270 nan 0.000 0.444 207 T N 3.609 118.140 114.554 -0.038 0.000 2.863 207 T HA 0.443 4.793 4.350 -0.000 0.000 0.285 207 T C -0.672 174.018 174.700 -0.017 0.000 1.009 207 T CA -0.774 61.318 62.100 -0.014 0.000 0.989 207 T CB 1.399 70.268 68.868 0.002 0.000 1.004 207 T HN 0.331 nan 8.240 nan 0.000 0.455 208 R N 2.062 122.557 120.500 -0.010 0.000 2.247 208 R HA 0.574 4.914 4.340 -0.000 0.000 0.329 208 R C 0.134 176.432 176.300 -0.003 0.000 1.014 208 R CA -0.374 55.720 56.100 -0.009 0.000 0.907 208 R CB 0.970 31.265 30.300 -0.007 0.000 1.146 208 R HN 0.840 nan 8.270 nan 0.000 0.499 209 A N 4.594 127.412 122.820 -0.004 0.000 2.475 209 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 209 A C -1.471 176.113 177.584 -0.001 0.000 1.087 209 A CA -0.738 51.299 52.037 -0.001 0.000 0.779 209 A CB 0.037 19.036 19.000 -0.002 0.000 1.036 209 A HN 0.440 nan 8.150 nan 0.000 0.506 210 P HA 0.019 nan 4.420 nan 0.000 0.242 210 P C -0.137 177.163 177.300 -0.000 0.000 1.197 210 P CA 1.338 64.439 63.100 0.001 0.000 0.765 210 P CB 0.017 31.718 31.700 0.002 0.000 0.936 211 D N -2.924 117.475 120.400 -0.001 0.000 2.402 211 D HA 0.216 4.856 4.640 -0.000 0.000 0.216 211 D C 1.474 177.772 176.300 -0.002 0.000 1.128 211 D CA 0.065 54.064 54.000 -0.001 0.000 0.833 211 D CB -0.389 40.410 40.800 -0.001 0.000 0.971 211 D HN 0.056 nan 8.370 nan 0.000 0.503 212 G N 0.613 109.411 108.800 -0.003 0.000 2.320 212 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.242 212 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.242 212 G C 0.600 175.496 174.900 -0.007 0.000 1.033 212 G CA 0.290 45.387 45.100 -0.004 0.000 0.620 212 G HN 0.952 nan 8.290 nan 0.000 0.517 213 S N 0.087 115.783 115.700 -0.006 0.000 2.558 213 S HA 0.408 4.878 4.470 -0.000 0.000 0.288 213 S C 0.458 175.051 174.600 -0.012 0.000 1.318 213 S CA 0.220 58.415 58.200 -0.009 0.000 1.056 213 S CB 1.657 64.853 63.200 -0.007 0.000 0.853 213 S HN 1.917 nan 8.310 nan 0.000 0.505 214 V N 1.930 121.834 119.914 -0.017 0.000 2.259 214 V HA 0.539 4.659 4.120 -0.000 0.000 0.267 214 V C 0.219 176.296 176.094 -0.027 0.000 1.051 214 V CA -1.066 61.219 62.300 -0.025 0.000 0.830 214 V CB 0.389 32.191 31.823 -0.035 0.000 1.080 214 V HN 0.870 nan 8.190 nan 0.000 0.467 215 V N 5.340 125.241 119.914 -0.021 0.000 2.529 215 V HA 0.362 4.482 4.120 -0.000 0.000 0.292 215 V C 0.540 176.619 176.094 -0.026 0.000 1.028 215 V CA 1.175 63.465 62.300 -0.017 0.000 1.074 215 V CB 1.145 32.964 31.823 -0.008 0.000 0.958 215 V HN 1.111 nan 8.190 nan 0.000 0.481 216 T N 6.061 120.599 114.554 -0.026 0.000 2.823 216 T HA 0.475 4.825 4.350 -0.000 0.000 0.279 216 T C -0.630 174.062 174.700 -0.012 0.000 0.998 216 T CA -0.356 61.724 62.100 -0.033 0.000 0.994 216 T CB 1.116 69.960 68.868 -0.040 0.000 0.960 216 T HN 0.910 nan 8.240 nan 0.000 0.448 217 Q N 3.077 122.876 119.800 -0.002 0.000 2.321 217 Q HA 0.530 4.870 4.340 -0.000 0.000 0.270 217 Q C -0.900 175.121 176.000 0.034 0.000 1.032 217 Q CA -0.966 54.848 55.803 0.018 0.000 0.784 217 Q CB 1.461 30.216 28.738 0.030 0.000 1.264 217 Q HN 0.400 nan 8.270 nan 0.000 0.448 218 R N 3.036 123.554 120.500 0.029 0.000 2.538 218 R HA 0.583 4.923 4.340 -0.000 0.000 0.292 218 R C -0.968 175.349 176.300 0.029 0.000 1.008 218 R CA -0.489 55.633 56.100 0.037 0.000 0.896 218 R CB 1.545 31.862 30.300 0.028 0.000 1.187 218 R HN 0.775 nan 8.270 nan 0.000 0.440 219 I N -1.277 119.314 120.570 0.036 0.000 2.686 219 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 219 I C -0.596 175.539 176.117 0.029 0.000 1.114 219 I CA -1.035 60.282 61.300 0.028 0.000 1.038 219 I CB 2.808 40.827 38.000 0.032 0.000 1.238 219 I HN 0.358 nan 8.210 nan 0.000 0.420 220 R N 6.038 126.549 120.500 0.019 0.000 2.711 220 R HA 0.822 5.162 4.340 -0.000 0.000 0.284 220 R C -1.820 174.491 176.300 0.019 0.000 0.968 220 R CA -0.826 55.285 56.100 0.018 0.000 0.924 220 R CB 2.270 32.575 30.300 0.008 0.000 1.162 220 R HN 0.927 nan 8.270 nan 0.000 0.465 221 M N 2.136 121.751 119.600 0.026 0.000 2.433 221 M HA 0.318 4.798 4.480 -0.000 0.000 0.290 221 M C -1.290 175.038 176.300 0.047 0.000 1.173 221 M CA -0.513 54.806 55.300 0.032 0.000 0.905 221 M CB 3.100 35.723 32.600 0.039 0.000 1.692 221 M HN 0.479 nan 8.290 nan 0.000 0.462 222 E N 3.404 123.644 120.200 0.066 0.000 2.129 222 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 222 E C -1.258 175.458 176.600 0.193 0.000 0.900 222 E CA -0.290 56.191 56.400 0.136 0.000 0.755 222 E CB 1.612 31.374 29.700 0.103 0.000 1.117 222 E HN 0.537 nan 8.360 nan 0.000 0.410 223 M N 1.519 121.230 119.600 0.184 0.000 2.472 223 M HA 0.302 4.782 4.480 -0.000 0.000 0.331 223 M C -0.351 176.021 176.300 0.120 0.000 1.170 223 M CA -0.969 54.408 55.300 0.130 0.000 1.009 223 M CB 1.289 33.928 32.600 0.065 0.000 1.672 223 M HN 0.434 nan 8.290 nan 0.000 0.453 224 H N 2.571 121.591 119.070 -0.084 0.000 2.800 224 H HA 0.193 4.749 4.556 -0.000 0.000 0.291 224 H C -0.571 174.670 175.328 -0.145 0.000 1.076 224 H CA 0.265 56.138 56.048 -0.292 0.000 1.452 224 H CB 0.531 30.171 29.762 -0.203 0.000 1.461 224 H HN 0.425 nan 8.280 nan 0.000 0.488 225 K N 4.174 124.330 120.400 -0.408 0.000 2.401 225 K HA 0.185 4.505 4.320 -0.000 0.000 0.278 225 K C -0.843 175.635 176.600 -0.202 0.000 1.018 225 K CA -0.385 55.770 56.287 -0.221 0.000 0.981 225 K CB 0.485 32.877 32.500 -0.181 0.000 0.933 225 K HN 0.343 nan 8.250 nan 0.000 0.477 226 V N 3.564 123.465 119.914 -0.021 0.000 2.539 226 V HA -0.001 4.119 4.120 -0.000 0.000 0.292 226 V C 0.546 176.674 176.094 0.056 0.000 1.045 226 V CA -0.541 61.796 62.300 0.062 0.000 0.945 226 V CB 1.514 33.491 31.823 0.257 0.000 0.993 226 V HN 0.842 nan 8.190 nan 0.000 0.464 227 D N 3.329 123.733 120.400 0.007 0.000 2.911 227 D HA 0.364 5.004 4.640 -0.000 0.000 0.233 227 D C 0.078 176.335 176.300 -0.072 0.000 1.134 227 D CA 0.570 54.551 54.000 -0.032 0.000 1.011 227 D CB -0.029 40.750 40.800 -0.035 0.000 1.174 227 D HN 0.746 nan 8.370 nan 0.000 0.440 228 A N -0.438 122.324 122.820 -0.097 0.000 2.566 228 A HA 0.440 4.760 4.320 -0.000 0.000 0.290 228 A C -1.416 175.951 177.584 -0.362 0.000 1.071 228 A CA -0.629 51.225 52.037 -0.306 0.000 0.658 228 A CB 1.232 19.896 19.000 -0.559 0.000 1.285 228 A HN -0.042 nan 8.150 nan 0.000 0.427 229 V N 1.688 121.335 119.914 -0.444 0.000 2.313 229 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 229 V C -0.855 175.001 176.094 -0.396 0.000 1.017 229 V CA -0.078 62.056 62.300 -0.278 0.000 0.823 229 V CB -0.099 31.630 31.823 -0.156 0.000 1.010 229 V HN 0.610 nan 8.190 nan 0.000 0.443 230 F N 3.560 123.492 119.950 -0.029 0.000 2.375 230 F HA 0.751 5.278 4.527 -0.000 0.000 0.317 230 F C 0.305 176.067 175.800 -0.064 0.000 1.124 230 F CA -0.919 57.068 58.000 -0.022 0.000 1.050 230 F CB 1.265 40.259 39.000 -0.009 0.000 1.314 230 F HN 0.129 nan 8.300 nan 0.000 0.511 231 V N -0.142 119.832 119.914 0.101 0.000 2.668 231 V HA 0.618 4.738 4.120 -0.000 0.000 0.304 231 V C 0.214 176.276 176.094 -0.053 0.000 1.071 231 V CA -0.210 62.007 62.300 -0.137 0.000 0.894 231 V CB 1.109 32.521 31.823 -0.684 0.000 1.008 231 V HN 0.990 nan 8.190 nan 0.000 0.425 232 G N 3.403 112.185 108.800 -0.030 0.000 2.253 232 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.209 232 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.209 232 G C 0.995 175.935 174.900 0.067 0.000 0.997 232 G CA 0.945 46.059 45.100 0.023 0.000 0.640 232 G HN 1.017 nan 8.290 nan 0.000 0.496 233 T N -0.384 114.211 114.554 0.067 0.000 2.635 233 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 233 T C 2.634 177.385 174.700 0.084 0.000 1.040 233 T CA 2.419 64.550 62.100 0.051 0.000 1.156 233 T CB -1.195 67.677 68.868 0.007 0.000 0.863 233 T HN 1.405 nan 8.240 nan 0.000 0.430 234 G N 2.215 111.057 108.800 0.069 0.000 2.529 234 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 234 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 234 G C 1.388 176.391 174.900 0.171 0.000 1.177 234 G CA 1.308 46.464 45.100 0.094 0.000 0.773 234 G HN 0.584 nan 8.290 nan 0.000 0.573 235 D N 0.218 120.696 120.400 0.129 0.000 2.123 235 D HA -0.120 4.520 4.640 -0.000 0.000 0.196 235 D C 2.448 178.820 176.300 0.120 0.000 0.992 235 D CA 1.088 55.159 54.000 0.118 0.000 0.833 235 D CB -0.241 40.610 40.800 0.085 0.000 0.954 235 D HN 0.252 nan 8.370 nan 0.000 0.455 236 L N 0.646 121.945 121.223 0.127 0.000 2.012 236 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 236 L C 2.159 179.112 176.870 0.138 0.000 1.073 236 L CA 1.400 56.310 54.840 0.117 0.000 0.748 236 L CB -0.991 41.134 42.059 0.110 0.000 0.891 236 L HN -0.089 nan 8.230 nan 0.000 0.431 237 F N 0.540 120.503 119.950 0.023 0.000 2.015 237 F HA -0.332 4.195 4.527 -0.000 0.000 0.297 237 F C 2.416 178.226 175.800 0.017 0.000 1.141 237 F CA 2.341 60.358 58.000 0.029 0.000 1.192 237 F CB -1.084 37.932 39.000 0.027 0.000 0.957 237 F HN 0.195 nan 8.300 nan 0.000 0.491 238 A N 0.423 123.324 122.820 0.135 0.000 1.884 238 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 238 A C 2.436 179.934 177.584 -0.144 0.000 1.197 238 A CA 2.846 54.868 52.037 -0.026 0.000 0.637 238 A CB -1.799 17.253 19.000 0.086 0.000 0.827 238 A HN 0.688 nan 8.150 nan 0.000 0.450 239 A N -0.838 121.922 122.820 -0.099 0.000 1.873 239 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 239 A C 2.330 179.734 177.584 -0.301 0.000 1.193 239 A CA 2.193 54.121 52.037 -0.182 0.000 0.629 239 A CB -0.594 18.344 19.000 -0.102 0.000 0.826 239 A HN 0.569 nan 8.150 nan 0.000 0.447 240 M N -1.567 117.892 119.600 -0.235 0.000 2.132 240 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 240 M C 2.242 178.340 176.300 -0.337 0.000 1.065 240 M CA 1.345 56.473 55.300 -0.287 0.000 1.122 240 M CB -0.443 32.114 32.600 -0.070 0.000 1.365 240 M HN 0.470 nan 8.290 nan 0.000 0.411 241 L N 1.056 122.068 121.223 -0.352 0.000 2.013 241 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 241 L C 2.228 178.954 176.870 -0.240 0.000 1.073 241 L CA 1.684 56.328 54.840 -0.327 0.000 0.753 241 L CB -0.798 40.948 42.059 -0.521 0.000 0.890 241 L HN 0.283 nan 8.230 nan 0.000 0.432 242 L N -0.943 120.090 121.223 -0.317 0.000 2.129 242 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 242 L C 2.293 178.835 176.870 -0.547 0.000 1.087 242 L CA 1.664 56.269 54.840 -0.391 0.000 0.757 242 L CB -0.361 41.397 42.059 -0.503 0.000 0.896 242 L HN 0.386 nan 8.230 nan 0.000 0.434 243 A N -1.159 121.274 122.820 -0.645 0.000 1.975 243 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 243 A C 1.763 179.123 177.584 -0.374 0.000 1.170 243 A CA 0.941 52.578 52.037 -0.667 0.000 0.656 243 A CB -0.823 17.672 19.000 -0.842 0.000 0.821 243 A HN 0.671 nan 8.150 nan 0.000 0.449 244 W N 0.459 121.755 121.300 -0.007 0.000 2.494 244 W HA -0.060 4.600 4.660 0.000 0.000 0.286 244 W C 2.748 179.310 176.519 0.072 0.000 1.218 244 W CA 1.263 58.644 57.345 0.060 0.000 1.313 244 W CB -0.334 29.165 29.460 0.066 0.000 1.105 244 W HN 0.417 nan 8.180 nan 0.000 0.561 245 T N -2.714 111.990 114.554 0.251 0.000 2.881 245 T HA -0.313 4.037 4.350 -0.000 0.000 0.270 245 T C 1.445 176.260 174.700 0.191 0.000 1.068 245 T CA 1.759 63.982 62.100 0.204 0.000 1.131 245 T CB -0.731 68.227 68.868 0.149 0.000 0.871 245 T HN 0.284 nan 8.240 nan 0.000 0.479 246 H N 1.268 120.404 119.070 0.111 0.000 2.423 246 H HA 0.128 4.684 4.556 -0.000 0.000 0.297 246 H C 2.237 177.615 175.328 0.083 0.000 1.075 246 H CA 1.703 57.853 56.048 0.169 0.000 1.342 246 H CB -0.114 29.766 29.762 0.197 0.000 1.395 246 H HN 0.369 nan 8.280 nan 0.000 0.530 247 K N -0.348 120.048 120.400 -0.007 0.000 2.137 247 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 247 K C -0.219 176.065 176.600 -0.527 0.000 1.052 247 K CA 0.893 57.011 56.287 -0.282 0.000 0.961 247 K CB 0.377 32.748 32.500 -0.216 0.000 0.741 247 K HN 0.414 nan 8.250 nan 0.000 0.452 248 H N 0.433 119.588 119.070 0.142 0.000 2.423 248 H HA 0.219 4.775 4.556 0.000 0.000 0.237 248 H C -2.157 173.222 175.328 0.084 0.000 1.391 248 H CA -2.046 54.059 56.048 0.094 0.000 1.453 248 H CB 1.275 31.093 29.762 0.093 0.000 1.484 248 H HN 0.172 nan 8.280 nan 0.000 0.505 249 P HA -0.100 nan 4.420 nan 0.000 0.222 249 P C 0.343 177.701 177.300 0.097 0.000 1.147 249 P CA 0.864 64.023 63.100 0.098 0.000 0.790 249 P CB 0.663 32.395 31.700 0.054 0.000 0.780 250 N N -0.075 118.687 118.700 0.102 0.000 2.497 250 N HA 0.091 4.831 4.740 -0.000 0.000 0.284 250 N C -0.133 175.423 175.510 0.077 0.000 1.459 250 N CA -0.058 53.038 53.050 0.077 0.000 0.899 250 N CB 0.094 38.614 38.487 0.055 0.000 1.316 250 N HN 0.014 nan 8.380 nan 0.000 0.500 251 N N 1.269 120.030 118.700 0.102 0.000 2.636 251 N HA 0.090 4.830 4.740 -0.000 0.000 0.287 251 N C 0.953 176.502 175.510 0.065 0.000 1.817 251 N CA -0.233 52.854 53.050 0.062 0.000 0.842 251 N CB 0.551 39.056 38.487 0.030 0.000 1.353 251 N HN 0.069 nan 8.380 nan 0.000 0.500 252 L N 1.225 122.490 121.223 0.070 0.000 2.103 252 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 252 L C 2.239 179.139 176.870 0.050 0.000 1.080 252 L CA 2.017 56.902 54.840 0.074 0.000 0.764 252 L CB -0.188 41.916 42.059 0.074 0.000 0.890 252 L HN 0.315 nan 8.230 nan 0.000 0.435 253 K N -1.144 119.269 120.400 0.022 0.000 1.978 253 K HA -0.172 4.148 4.320 -0.000 0.000 0.214 253 K C 1.907 178.488 176.600 -0.032 0.000 1.049 253 K CA 2.290 58.575 56.287 -0.002 0.000 0.939 253 K CB -0.341 32.147 32.500 -0.020 0.000 0.721 253 K HN 0.240 nan 8.250 nan 0.000 0.441 254 V N 1.511 121.380 119.914 -0.075 0.000 2.255 254 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 254 V C 2.536 178.565 176.094 -0.109 0.000 1.051 254 V CA 2.115 64.320 62.300 -0.158 0.000 1.018 254 V CB -0.934 30.692 31.823 -0.329 0.000 0.641 254 V HN 0.588 nan 8.190 nan 0.000 0.445 255 A N -0.937 121.900 122.820 0.028 0.000 1.892 255 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 255 A C 2.368 179.992 177.584 0.066 0.000 1.188 255 A CA 2.517 54.647 52.037 0.156 0.000 0.631 255 A CB -1.267 17.873 19.000 0.233 0.000 0.822 255 A HN 0.614 nan 8.150 nan 0.000 0.447 256 C N -0.774 118.556 119.300 0.050 0.000 2.429 256 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 256 C C 2.661 177.670 174.990 0.033 0.000 1.262 256 C CA 1.063 60.122 59.018 0.068 0.000 1.733 256 C CB -1.352 26.446 27.740 0.097 0.000 2.010 256 C HN 0.669 nan 8.230 nan 0.000 0.483 257 E N 1.011 121.192 120.200 -0.032 0.000 2.038 257 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 257 E C 2.182 178.701 176.600 -0.135 0.000 1.000 257 E CA 1.295 57.651 56.400 -0.074 0.000 0.803 257 E CB -0.236 29.402 29.700 -0.104 0.000 0.750 257 E HN 0.642 nan 8.360 nan 0.000 0.448 258 K N 0.353 120.591 120.400 -0.271 0.000 2.001 258 K HA -0.147 4.173 4.320 -0.000 0.000 0.214 258 K C 2.411 178.890 176.600 -0.201 0.000 1.050 258 K CA 1.882 57.904 56.287 -0.443 0.000 0.934 258 K CB -0.503 31.303 32.500 -1.156 0.000 0.718 258 K HN 0.063 nan 8.250 nan 0.000 0.443 259 T N 1.496 116.017 114.554 -0.055 0.000 2.536 259 T HA -0.185 4.165 4.350 -0.000 0.000 0.263 259 T C 2.056 176.846 174.700 0.150 0.000 1.115 259 T CA 2.112 64.305 62.100 0.156 0.000 1.180 259 T CB -0.505 68.389 68.868 0.043 0.000 0.864 259 T HN -0.016 nan 8.240 nan 0.000 0.419 260 V N 1.488 121.507 119.914 0.175 0.000 2.453 260 V HA -0.200 3.920 4.120 -0.000 0.000 0.252 260 V C 2.653 178.765 176.094 0.030 0.000 1.068 260 V CA 1.949 64.349 62.300 0.167 0.000 1.070 260 V CB -0.988 30.923 31.823 0.146 0.000 0.664 260 V HN 0.438 nan 8.190 nan 0.000 0.461 261 S N 0.477 116.140 115.700 -0.061 0.000 2.345 261 S HA -0.149 4.321 4.470 -0.000 0.000 0.220 261 S C 2.333 176.738 174.600 -0.326 0.000 1.031 261 S CA 1.406 59.472 58.200 -0.223 0.000 0.996 261 S CB -0.653 62.414 63.200 -0.221 0.000 0.882 261 S HN 0.665 nan 8.310 nan 0.000 0.445 262 A N 1.595 124.347 122.820 -0.113 0.000 1.903 262 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 262 A C 2.139 179.736 177.584 0.021 0.000 1.191 262 A CA 2.152 54.205 52.037 0.026 0.000 0.638 262 A CB -0.782 18.318 19.000 0.166 0.000 0.823 262 A HN 0.386 nan 8.150 nan 0.000 0.451 263 M N -0.913 118.716 119.600 0.049 0.000 2.110 263 M HA -0.208 4.272 4.480 -0.000 0.000 0.257 263 M C 2.086 178.377 176.300 -0.015 0.000 1.071 263 M CA 2.302 57.630 55.300 0.045 0.000 1.096 263 M CB -0.937 31.726 32.600 0.106 0.000 1.300 263 M HN 0.700 nan 8.290 nan 0.000 0.411 264 H N -1.140 117.855 119.070 -0.125 0.000 2.289 264 H HA -0.208 4.348 4.556 -0.000 0.000 0.296 264 H C 2.034 177.348 175.328 -0.023 0.000 1.091 264 H CA 2.625 58.606 56.048 -0.111 0.000 1.274 264 H CB -0.411 29.262 29.762 -0.148 0.000 1.364 264 H HN 0.617 nan 8.280 nan 0.000 0.490 265 H N -0.494 118.572 119.070 -0.005 0.000 2.253 265 H HA -0.147 4.409 4.556 -0.000 0.000 0.296 265 H C 2.747 178.006 175.328 -0.116 0.000 1.067 265 H CA 1.336 57.345 56.048 -0.065 0.000 1.245 265 H CB -0.120 29.668 29.762 0.042 0.000 1.364 265 H HN 0.085 nan 8.280 nan 0.000 0.494 266 V N 1.203 121.162 119.914 0.075 0.000 2.233 266 V HA -0.339 3.781 4.120 -0.000 0.000 0.252 266 V C 2.591 178.621 176.094 -0.108 0.000 1.063 266 V CA 2.144 64.435 62.300 -0.016 0.000 1.032 266 V CB -0.738 31.071 31.823 -0.024 0.000 0.645 266 V HN 0.319 nan 8.190 nan 0.000 0.446 267 L N -0.784 120.318 121.223 -0.203 0.000 2.012 267 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 267 L C 2.815 179.541 176.870 -0.240 0.000 1.073 267 L CA 1.576 56.198 54.840 -0.365 0.000 0.748 267 L CB -0.680 41.066 42.059 -0.522 0.000 0.891 267 L HN 0.380 nan 8.230 nan 0.000 0.431 268 Q N -0.273 119.375 119.800 -0.253 0.000 2.061 268 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 268 Q C 2.261 178.214 176.000 -0.079 0.000 0.984 268 Q CA 1.717 57.404 55.803 -0.193 0.000 0.846 268 Q CB -0.412 28.142 28.738 -0.307 0.000 0.902 268 Q HN 0.456 nan 8.270 nan 0.000 0.421 269 R N 0.024 120.484 120.500 -0.066 0.000 2.091 269 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 269 R C 2.115 178.414 176.300 -0.001 0.000 1.136 269 R CA 1.831 57.914 56.100 -0.028 0.000 0.959 269 R CB -0.067 30.218 30.300 -0.026 0.000 0.856 269 R HN 0.208 nan 8.270 nan 0.000 0.437 270 T N 1.368 115.925 114.554 0.005 0.000 2.614 270 T HA -0.155 4.195 4.350 -0.000 0.000 0.263 270 T C 1.715 176.495 174.700 0.134 0.000 1.055 270 T CA 1.347 63.494 62.100 0.078 0.000 1.162 270 T CB -0.318 68.619 68.868 0.115 0.000 0.863 270 T HN 0.191 nan 8.240 nan 0.000 0.414 271 I N 1.466 122.147 120.570 0.186 0.000 2.315 271 I HA -0.148 4.022 4.170 -0.000 0.000 0.251 271 I C 2.240 178.404 176.117 0.078 0.000 1.125 271 I CA 1.465 62.871 61.300 0.176 0.000 1.392 271 I CB -0.370 37.752 38.000 0.203 0.000 1.065 271 I HN 0.136 nan 8.210 nan 0.000 0.424 272 K N -0.510 119.920 120.400 0.050 0.000 1.973 272 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 272 K C 2.445 179.060 176.600 0.026 0.000 1.047 272 K CA 2.129 58.433 56.287 0.028 0.000 0.937 272 K CB -0.803 31.705 32.500 0.014 0.000 0.721 272 K HN 0.519 nan 8.250 nan 0.000 0.440 273 C N 0.603 119.919 119.300 0.028 0.000 2.413 273 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 273 C C 2.818 177.824 174.990 0.027 0.000 1.228 273 C CA 1.204 60.237 59.018 0.024 0.000 1.731 273 C CB -1.181 26.575 27.740 0.026 0.000 2.042 273 C HN 0.660 nan 8.230 nan 0.000 0.468 274 A N 0.285 123.128 122.820 0.039 0.000 1.869 274 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 274 A C 2.197 179.786 177.584 0.008 0.000 1.203 274 A CA 2.313 54.367 52.037 0.027 0.000 0.638 274 A CB -0.813 18.210 19.000 0.039 0.000 0.831 274 A HN 0.764 nan 8.150 nan 0.000 0.450 275 K N -0.615 119.791 120.400 0.010 0.000 2.280 275 K HA -0.037 4.283 4.320 -0.000 0.000 0.202 275 K C 2.179 178.780 176.600 0.002 0.000 1.047 275 K CA 0.821 57.108 56.287 0.001 0.000 0.942 275 K CB -0.278 32.225 32.500 0.005 0.000 0.739 275 K HN 0.517 nan 8.250 nan 0.000 0.457 276 A N 1.841 124.665 122.820 0.007 0.000 1.872 276 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 276 A C 1.774 179.361 177.584 0.004 0.000 1.187 276 A CA 1.277 53.318 52.037 0.006 0.000 0.614 276 A CB -0.147 18.859 19.000 0.009 0.000 0.826 276 A HN 0.176 nan 8.150 nan 0.000 0.442 277 K N 0.502 120.905 120.400 0.005 0.000 2.288 277 K HA -0.057 4.263 4.320 -0.000 0.000 0.201 277 K C 2.079 178.677 176.600 -0.003 0.000 1.048 277 K CA 1.351 57.640 56.287 0.003 0.000 0.956 277 K CB -0.067 32.438 32.500 0.007 0.000 0.746 277 K HN 0.649 nan 8.250 nan 0.000 0.461 278 S N -0.277 115.419 115.700 -0.008 0.000 2.456 278 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 278 S C 0.972 175.565 174.600 -0.011 0.000 1.035 278 S CA 0.105 58.296 58.200 -0.014 0.000 0.940 278 S CB 0.151 63.337 63.200 -0.024 0.000 0.799 278 S HN 0.375 nan 8.310 nan 0.000 0.508 279 G N 1.591 110.387 108.800 -0.008 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 -0.976 173.919 174.900 -0.007 0.000 1.301 279 G CA -0.632 44.464 45.100 -0.006 0.000 0.816 279 G HN 0.600 nan 8.290 nan 0.000 0.595 280 E N 0.090 120.287 120.200 -0.005 0.000 2.413 280 E HA 0.415 4.765 4.350 -0.000 0.000 0.263 280 E C 1.343 177.939 176.600 -0.008 0.000 1.015 280 E CA 0.200 56.597 56.400 -0.005 0.000 0.916 280 E CB 0.413 30.112 29.700 -0.002 0.000 0.947 280 E HN 2.353 nan 8.360 nan 0.000 0.440 281 G N 1.163 109.957 108.800 -0.009 0.000 2.283 281 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 281 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 281 G C -0.177 174.714 174.900 -0.015 0.000 1.029 281 G CA 0.391 45.484 45.100 -0.011 0.000 0.840 281 G HN 0.368 nan 8.290 nan 0.000 0.505 282 V N -0.410 119.493 119.914 -0.018 0.000 2.733 282 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 282 V C -0.129 175.946 176.094 -0.031 0.000 1.084 282 V CA -1.615 60.671 62.300 -0.023 0.000 0.905 282 V CB 2.109 33.921 31.823 -0.019 0.000 1.010 282 V HN 0.160 nan 8.190 nan 0.000 0.424 283 K N 3.842 124.218 120.400 -0.040 0.000 2.258 283 K HA 0.458 4.778 4.320 -0.000 0.000 0.284 283 K C -2.556 174.004 176.600 -0.066 0.000 1.051 283 K CA -2.002 54.251 56.287 -0.056 0.000 0.923 283 K CB 1.600 34.062 32.500 -0.065 0.000 1.046 283 K HN 0.371 nan 8.250 nan 0.000 0.474 284 P HA -0.053 nan 4.420 nan 0.000 0.264 284 P C -0.279 176.953 177.300 -0.112 0.000 1.183 284 P CA 0.248 63.298 63.100 -0.082 0.000 0.763 284 P CB 0.493 32.141 31.700 -0.087 0.000 0.807 285 S N 4.503 120.139 115.700 -0.106 0.000 2.652 285 S HA 0.333 4.803 4.470 -0.000 0.000 0.270 285 S C -1.447 173.029 174.600 -0.208 0.000 1.243 285 S CA -1.119 56.995 58.200 -0.144 0.000 0.999 285 S CB 0.510 63.638 63.200 -0.120 0.000 0.973 285 S HN 0.299 nan 8.310 nan 0.000 0.544 286 P HA -0.169 nan 4.420 nan 0.000 0.216 286 P C 1.418 178.415 177.300 -0.504 0.000 1.150 286 P CA 1.941 64.770 63.100 -0.451 0.000 0.843 286 P CB -0.333 30.946 31.700 -0.701 0.000 0.787 287 A N 0.438 122.967 122.820 -0.485 0.000 1.898 287 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 287 A C 2.214 179.804 177.584 0.010 0.000 1.181 287 A CA 1.376 53.369 52.037 -0.074 0.000 0.620 287 A CB -1.300 17.764 19.000 0.106 0.000 0.819 287 A HN 0.259 nan 8.150 nan 0.000 0.442 288 Q N -0.690 119.087 119.800 -0.039 0.000 2.482 288 Q HA 0.195 4.535 4.340 -0.000 0.000 0.209 288 Q C 0.961 176.966 176.000 0.009 0.000 0.961 288 Q CA 0.345 56.145 55.803 -0.004 0.000 0.945 288 Q CB -0.050 28.675 28.738 -0.023 0.000 1.012 288 Q HN 0.612 nan 8.270 nan 0.000 0.515 289 L N 0.423 121.642 121.223 -0.008 0.000 2.728 289 L HA 0.142 4.482 4.340 -0.000 0.000 0.238 289 L C 0.261 177.234 176.870 0.173 0.000 1.143 289 L CA -0.267 54.591 54.840 0.031 0.000 0.937 289 L CB 0.405 42.377 42.059 -0.144 0.000 1.225 289 L HN 0.080 nan 8.230 nan 0.000 0.507 290 E N 1.790 122.095 120.200 0.175 0.000 2.502 290 E HA 0.055 4.405 4.350 -0.000 0.000 0.261 290 E C 0.012 176.758 176.600 0.244 0.000 0.974 290 E CA 0.249 56.800 56.400 0.251 0.000 0.936 290 E CB 0.847 30.695 29.700 0.246 0.000 0.926 290 E HN 0.218 nan 8.360 nan 0.000 0.459 291 L N 3.418 124.795 121.223 0.257 0.000 2.485 291 L HA 0.013 4.353 4.340 -0.000 0.000 0.275 291 L C 1.247 178.118 176.870 0.002 0.000 1.207 291 L CA 0.434 55.349 54.840 0.124 0.000 0.855 291 L CB 0.103 42.208 42.059 0.077 0.000 1.114 291 L HN 0.184 nan 8.230 nan 0.000 0.485 292 R N 2.983 123.445 120.500 -0.063 0.000 3.235 292 R HA 0.092 4.432 4.340 -0.000 0.000 0.232 292 R C 0.572 176.715 176.300 -0.261 0.000 1.475 292 R CA -0.454 55.566 56.100 -0.134 0.000 1.405 292 R CB 0.491 30.757 30.300 -0.057 0.000 1.266 292 R HN 0.644 nan 8.270 nan 0.000 0.650 293 M N 1.666 120.928 119.600 -0.563 0.000 2.315 293 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 293 M C 1.880 177.892 176.300 -0.479 0.000 1.075 293 M CA 2.004 56.929 55.300 -0.626 0.000 1.093 293 M CB -0.424 31.426 32.600 -1.250 0.000 1.251 293 M HN 0.242 nan 8.290 nan 0.000 0.449 294 V N 0.435 119.952 119.914 -0.661 0.000 2.252 294 V HA -0.395 3.725 4.120 -0.000 0.000 0.255 294 V C 2.292 178.294 176.094 -0.153 0.000 1.071 294 V CA 2.488 64.515 62.300 -0.455 0.000 1.050 294 V CB -1.652 29.983 31.823 -0.314 0.000 0.654 294 V HN 0.583 nan 8.190 nan 0.000 0.448 295 Q N 0.425 120.145 119.800 -0.132 0.000 2.234 295 Q HA -0.099 4.241 4.340 -0.000 0.000 0.206 295 Q C 2.126 178.116 176.000 -0.017 0.000 0.980 295 Q CA 1.689 57.460 55.803 -0.054 0.000 0.869 295 Q CB -0.448 28.258 28.738 -0.053 0.000 0.912 295 Q HN 0.692 nan 8.270 nan 0.000 0.436 296 S N -0.150 115.538 115.700 -0.021 0.000 2.577 296 S HA 0.097 4.567 4.470 -0.000 0.000 0.219 296 S C 1.193 175.859 174.600 0.110 0.000 0.962 296 S CA -0.288 57.933 58.200 0.036 0.000 0.921 296 S CB 0.169 63.382 63.200 0.022 0.000 0.789 296 S HN 0.281 nan 8.310 nan 0.000 0.497 297 K N 2.419 122.913 120.400 0.156 0.000 2.015 297 K HA -0.234 4.086 4.320 -0.000 0.000 0.220 297 K C 1.695 178.386 176.600 0.150 0.000 1.055 297 K CA 1.437 57.878 56.287 0.258 0.000 0.951 297 K CB -0.056 32.613 32.500 0.282 0.000 0.725 297 K HN 0.037 nan 8.250 nan 0.000 0.449 298 K N 0.851 121.315 120.400 0.106 0.000 2.063 298 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 298 K C 1.802 178.463 176.600 0.101 0.000 1.048 298 K CA 1.692 58.029 56.287 0.084 0.000 0.928 298 K CB -0.539 31.993 32.500 0.054 0.000 0.713 298 K HN 0.347 nan 8.250 nan 0.000 0.442 299 D N 0.648 121.112 120.400 0.106 0.000 2.178 299 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 299 D C 1.992 178.419 176.300 0.211 0.000 0.980 299 D CA 0.624 54.718 54.000 0.157 0.000 0.842 299 D CB -0.136 40.763 40.800 0.165 0.000 0.948 299 D HN 0.196 nan 8.370 nan 0.000 0.472 300 I N 0.930 121.612 120.570 0.187 0.000 2.252 300 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 300 I C 2.155 178.415 176.117 0.237 0.000 1.102 300 I CA 0.968 62.391 61.300 0.205 0.000 1.385 300 I CB -0.135 37.965 38.000 0.167 0.000 1.064 300 I HN -0.003 nan 8.210 nan 0.000 0.414 301 E N 0.118 120.425 120.200 0.178 0.000 2.077 301 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 301 E C 0.424 177.190 176.600 0.277 0.000 0.989 301 E CA 0.982 57.488 56.400 0.178 0.000 0.800 301 E CB 0.059 29.822 29.700 0.104 0.000 0.746 301 E HN 0.205 nan 8.360 nan 0.000 0.452 302 S N 1.166 116.998 115.700 0.220 0.000 2.356 302 S HA 0.182 4.652 4.470 -0.000 0.000 0.171 302 S C -2.616 172.070 174.600 0.143 0.000 1.399 302 S CA -0.966 57.339 58.200 0.175 0.000 1.225 302 S CB 1.541 64.811 63.200 0.117 0.000 1.271 302 S HN 0.065 nan 8.310 nan 0.000 0.427 303 P HA 0.274 nan 4.420 nan 0.000 0.282 303 P C -0.264 177.124 177.300 0.147 0.000 1.262 303 P CA -0.256 62.965 63.100 0.201 0.000 0.773 303 P CB 0.769 32.548 31.700 0.131 0.000 0.879 304 E N 3.035 123.419 120.200 0.306 0.000 2.398 304 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 304 E C -0.478 176.194 176.600 0.121 0.000 1.046 304 E CA -0.202 56.305 56.400 0.179 0.000 0.908 304 E CB -0.033 29.769 29.700 0.171 0.000 0.963 304 E HN 0.236 nan 8.360 nan 0.000 0.431 305 I N 5.306 125.881 120.570 0.008 0.000 2.406 305 I HA -0.000 4.170 4.170 -0.000 0.000 0.293 305 I C 0.879 176.970 176.117 -0.043 0.000 1.101 305 I CA 0.215 61.483 61.300 -0.053 0.000 1.334 305 I CB 0.627 38.580 38.000 -0.078 0.000 1.421 305 I HN 0.483 nan 8.210 nan 0.000 0.513 306 V N 5.020 124.880 119.914 -0.091 0.000 3.528 306 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 306 V C 0.180 176.174 176.094 -0.166 0.000 1.404 306 V CA -0.136 62.089 62.300 -0.126 0.000 1.065 306 V CB 0.016 31.730 31.823 -0.181 0.000 0.904 306 V HN 0.414 nan 8.190 nan 0.000 0.435 307 V N -2.235 117.605 119.914 -0.124 0.000 2.623 307 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 307 V C -0.988 175.072 176.094 -0.057 0.000 1.054 307 V CA -0.523 61.727 62.300 -0.083 0.000 0.882 307 V CB 1.896 33.682 31.823 -0.063 0.000 1.002 307 V HN 0.258 nan 8.190 nan 0.000 0.424 308 Q N 3.030 122.806 119.800 -0.041 0.000 2.347 308 Q HA 0.655 4.995 4.340 -0.000 0.000 0.262 308 Q C 0.132 176.119 176.000 -0.023 0.000 0.980 308 Q CA -0.292 55.489 55.803 -0.036 0.000 0.867 308 Q CB 1.931 30.648 28.738 -0.035 0.000 1.242 308 Q HN 1.151 nan 8.270 nan 0.000 0.453 309 A N 2.749 125.556 122.820 -0.021 0.000 2.440 309 A HA 0.338 4.658 4.320 -0.000 0.000 0.251 309 A C 0.292 177.870 177.584 -0.011 0.000 1.089 309 A CA -0.177 51.855 52.037 -0.008 0.000 0.779 309 A CB 0.168 19.167 19.000 -0.002 0.000 1.022 309 A HN 0.674 nan 8.150 nan 0.000 0.492 310 T N -0.011 114.540 114.554 -0.005 0.000 2.799 310 T HA 0.496 4.846 4.350 -0.000 0.000 0.286 310 T C -0.267 174.431 174.700 -0.003 0.000 0.973 310 T CA -0.681 61.414 62.100 -0.008 0.000 1.035 310 T CB 1.113 69.974 68.868 -0.011 0.000 0.932 310 T HN 0.455 nan 8.240 nan 0.000 0.469 311 V N 5.502 125.413 119.914 -0.005 0.000 2.299 311 V HA 0.204 4.324 4.120 -0.000 0.000 0.255 311 V C 0.855 176.948 176.094 -0.001 0.000 1.100 311 V CA -0.666 61.633 62.300 -0.002 0.000 0.938 311 V CB -1.006 30.815 31.823 -0.004 0.000 1.139 311 V HN 0.803 nan 8.190 nan 0.000 0.490 312 L N 0.000 121.224 121.223 0.002 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 0.001 0.000 0.813 312 L CB 0.000 42.061 42.059 0.004 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502