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_A 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 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.331 0.000 1.302 2 E N -0.046 120.083 120.200 -0.119 0.000 2.476 2 E HA 0.234 4.585 4.350 0.002 0.000 0.199 2 E C -0.700 175.849 176.600 -0.084 0.000 1.021 2 E CA 0.429 56.776 56.400 -0.088 0.000 0.907 2 E CB 0.524 30.194 29.700 -0.049 0.000 0.974 2 E HN 0.712 nan 8.360 nan 0.000 0.489 3 E N 0.449 120.592 120.200 -0.096 0.000 2.280 3 E HA 0.187 4.538 4.350 0.002 0.000 0.261 3 E C -0.404 176.136 176.600 -0.100 0.000 1.088 3 E CA -0.534 55.829 56.400 -0.061 0.000 0.915 3 E CB 0.581 30.280 29.700 -0.002 0.000 1.141 3 E HN -0.061 nan 8.360 nan 0.000 0.433 4 E N 0.921 121.088 120.200 -0.054 0.000 1.856 4 E HA 0.120 4.471 4.350 0.002 0.000 0.263 4 E C -1.054 175.530 176.600 -0.028 0.000 1.137 4 E CA -0.106 56.263 56.400 -0.052 0.000 1.007 4 E CB 0.036 29.721 29.700 -0.026 0.000 1.117 4 E HN 0.337 nan 8.360 nan 0.000 0.438 5 C N 2.947 122.197 119.300 -0.083 0.000 2.264 5 C HA 0.368 4.829 4.460 0.002 0.000 0.324 5 C C 0.752 175.831 174.990 0.147 0.000 1.267 5 C CA -0.701 58.336 59.018 0.032 0.000 1.618 5 C CB 0.178 27.850 27.740 -0.114 0.000 2.278 5 C HN 0.538 nan 8.230 nan 0.000 0.499 6 R N 2.859 123.483 120.500 0.206 0.000 2.407 6 R HA 0.754 5.096 4.340 0.002 0.000 0.303 6 R C -1.442 175.084 176.300 0.376 0.000 0.981 6 R CA -0.255 55.988 56.100 0.238 0.000 0.905 6 R CB 1.002 31.383 30.300 0.135 0.000 1.099 6 R HN 0.573 nan 8.270 nan 0.000 0.459 7 V N 5.836 125.951 119.914 0.335 0.000 2.483 7 V HA 0.267 4.388 4.120 0.002 0.000 0.297 7 V C -0.773 175.413 176.094 0.153 0.000 1.027 7 V CA -0.928 61.522 62.300 0.250 0.000 0.855 7 V CB 1.507 33.368 31.823 0.063 0.000 0.995 7 V HN 0.628 nan 8.190 nan 0.000 0.424 8 L N 4.614 125.789 121.223 -0.081 0.000 2.328 8 L HA 0.536 4.878 4.340 0.002 0.000 0.280 8 L C 0.410 177.179 176.870 -0.169 0.000 1.111 8 L CA 0.658 55.272 54.840 -0.377 0.000 0.909 8 L CB 0.955 42.319 42.059 -1.158 0.000 1.277 8 L HN 0.683 nan 8.230 nan 0.000 0.433 9 S N 5.923 121.593 115.700 -0.051 0.000 2.452 9 S HA 0.572 5.044 4.470 0.002 0.000 0.284 9 S C -0.199 174.413 174.600 0.021 0.000 1.171 9 S CA -0.588 57.611 58.200 -0.001 0.000 1.064 9 S CB 0.122 63.335 63.200 0.022 0.000 0.967 9 S HN 0.548 nan 8.310 nan 0.000 0.484 10 I N 5.621 126.219 120.570 0.047 0.000 2.405 10 I HA 0.390 4.561 4.170 0.002 0.000 0.280 10 I C -0.066 176.147 176.117 0.160 0.000 1.027 10 I CA -0.342 61.022 61.300 0.105 0.000 1.161 10 I CB 0.867 38.918 38.000 0.085 0.000 1.300 10 I HN 0.668 nan 8.210 nan 0.000 0.463 11 Q N 2.915 122.797 119.800 0.136 0.000 2.814 11 Q HA 0.402 4.743 4.340 0.002 0.000 0.322 11 Q C -0.605 175.433 176.000 0.063 0.000 0.888 11 Q CA -1.064 54.816 55.803 0.129 0.000 0.768 11 Q CB 1.713 30.519 28.738 0.113 0.000 1.443 11 Q HN 0.601 nan 8.270 nan 0.000 0.497 12 S N -0.400 115.317 115.700 0.029 0.000 2.579 12 S HA 0.265 4.736 4.470 0.002 0.000 0.275 12 S C -0.685 173.841 174.600 -0.123 0.000 1.345 12 S CA -0.233 57.888 58.200 -0.131 0.000 1.031 12 S CB 0.466 63.459 63.200 -0.345 0.000 0.892 12 S HN 0.646 nan 8.310 nan 0.000 0.529 13 H N 0.029 118.936 119.070 -0.273 0.000 2.600 13 H HA 0.614 5.172 4.556 0.002 0.000 0.357 13 H C -0.867 174.326 175.328 -0.226 0.000 1.106 13 H CA -0.868 55.062 56.048 -0.197 0.000 1.193 13 H CB 1.605 31.289 29.762 -0.129 0.000 1.594 13 H HN 0.762 nan 8.280 nan 0.000 0.526 14 V N 3.381 122.888 119.914 -0.677 0.000 2.604 14 V HA 0.351 4.473 4.120 0.002 0.000 0.305 14 V C 0.572 176.380 176.094 -0.477 0.000 1.043 14 V CA -0.736 61.332 62.300 -0.387 0.000 0.888 14 V CB 0.987 32.632 31.823 -0.297 0.000 0.995 14 V HN 0.729 nan 8.190 nan 0.000 0.429 15 V N 2.541 122.369 119.914 -0.143 0.000 2.255 15 V HA -0.066 4.056 4.120 0.002 0.000 0.247 15 V C 1.519 177.505 176.094 -0.180 0.000 1.051 15 V CA 2.273 64.534 62.300 -0.065 0.000 1.018 15 V CB -0.478 31.343 31.823 -0.003 0.000 0.641 15 V HN 1.022 nan 8.190 nan 0.000 0.445 16 R N -0.245 120.129 120.500 -0.210 0.000 2.532 16 R HA 0.534 4.876 4.340 0.002 0.000 0.295 16 R C -0.044 176.088 176.300 -0.281 0.000 0.968 16 R CA 0.668 56.632 56.100 -0.227 0.000 0.916 16 R CB 1.383 31.569 30.300 -0.189 0.000 1.124 16 R HN 0.537 nan 8.270 nan 0.000 0.463 17 G N 2.150 110.764 108.800 -0.309 0.000 2.661 17 G HA2 -0.216 3.746 3.960 0.002 0.000 0.685 17 G HA3 -0.216 3.746 3.960 0.002 0.000 0.685 17 G C -1.814 172.717 174.900 -0.616 0.000 1.298 17 G CA -0.681 44.268 45.100 -0.253 0.000 0.855 17 G HN 0.520 nan 8.290 nan 0.000 0.560 18 Y N -0.789 119.520 120.300 0.015 0.000 2.447 18 Y HA 0.675 5.227 4.550 0.003 0.000 0.325 18 Y C 0.524 176.433 175.900 0.015 0.000 0.976 18 Y CA -0.653 57.444 58.100 -0.006 0.000 1.280 18 Y CB 1.927 40.387 38.460 -0.000 0.000 1.104 18 Y HN 0.657 nan 8.280 nan 0.000 0.486 19 V N 1.542 121.460 119.914 0.006 0.000 3.167 19 V HA 0.723 4.845 4.120 0.002 0.000 0.293 19 V C 0.243 176.282 176.094 -0.090 0.000 1.379 19 V CA -0.173 62.111 62.300 -0.028 0.000 1.019 19 V CB 1.809 33.599 31.823 -0.054 0.000 1.115 19 V HN 0.949 nan 8.190 nan 0.000 0.442 20 G N 3.930 112.688 108.800 -0.070 0.000 2.552 20 G HA2 -0.343 3.619 3.960 0.002 0.000 0.265 20 G HA3 -0.343 3.619 3.960 0.002 0.000 0.265 20 G C 0.728 175.626 174.900 -0.003 0.000 1.234 20 G CA 1.091 46.158 45.100 -0.056 0.000 0.944 20 G HN 0.981 nan 8.290 nan 0.000 0.568 21 N N 0.006 118.710 118.700 0.007 0.000 2.272 21 N HA -0.087 4.654 4.740 0.002 0.000 0.185 21 N C 2.441 177.981 175.510 0.050 0.000 1.014 21 N CA 1.117 54.197 53.050 0.050 0.000 0.870 21 N CB -0.106 38.432 38.487 0.084 0.000 0.975 21 N HN 0.373 nan 8.380 nan 0.000 0.433 22 R N 0.326 120.807 120.500 -0.032 0.000 2.127 22 R HA -0.046 4.295 4.340 0.002 0.000 0.238 22 R C 1.695 178.064 176.300 0.115 0.000 1.134 22 R CA 1.114 57.175 56.100 -0.065 0.000 0.975 22 R CB -0.358 29.745 30.300 -0.328 0.000 0.865 22 R HN 0.260 nan 8.270 nan 0.000 0.447 23 A N -0.298 122.597 122.820 0.125 0.000 2.147 23 A HA 0.264 4.585 4.320 0.002 0.000 0.211 23 A C 1.980 179.662 177.584 0.162 0.000 1.160 23 A CA 0.866 53.029 52.037 0.211 0.000 0.781 23 A CB 0.121 19.219 19.000 0.163 0.000 0.842 23 A HN 0.283 nan 8.150 nan 0.000 0.475 24 A N -0.971 121.918 122.820 0.115 0.000 1.956 24 A HA 0.128 4.450 4.320 0.002 0.000 0.212 24 A C 2.148 179.775 177.584 0.071 0.000 1.188 24 A CA 1.680 53.760 52.037 0.073 0.000 0.675 24 A CB -0.755 18.272 19.000 0.045 0.000 0.845 24 A HN 0.326 nan 8.150 nan 0.000 0.455 25 T N -0.282 114.340 114.554 0.112 0.000 2.708 25 T HA -0.123 4.228 4.350 0.002 0.000 0.266 25 T C 1.641 176.430 174.700 0.148 0.000 1.037 25 T CA 1.576 63.745 62.100 0.114 0.000 1.146 25 T CB -0.436 68.514 68.868 0.137 0.000 0.865 25 T HN 0.381 nan 8.240 nan 0.000 0.435 26 F N 3.142 123.129 119.950 0.061 0.000 2.046 26 F HA -0.041 4.487 4.527 0.002 0.000 0.297 26 F C -0.992 174.820 175.800 0.021 0.000 1.123 26 F CA 0.900 58.933 58.000 0.054 0.000 1.199 26 F CB -1.403 37.643 39.000 0.076 0.000 0.972 26 F HN 0.128 nan 8.300 nan 0.000 0.474 27 P HA -0.239 nan 4.420 nan 0.000 0.214 27 P C 2.174 179.379 177.300 -0.159 0.000 1.169 27 P CA 2.192 65.245 63.100 -0.079 0.000 0.908 27 P CB -0.203 31.496 31.700 -0.003 0.000 0.791 28 L N -1.219 119.924 121.223 -0.134 0.000 2.079 28 L HA -0.250 4.091 4.340 0.002 0.000 0.210 28 L C 2.651 179.504 176.870 -0.028 0.000 1.081 28 L CA 1.661 56.418 54.840 -0.138 0.000 0.752 28 L CB -0.922 41.029 42.059 -0.180 0.000 0.896 28 L HN 0.099 nan 8.230 nan 0.000 0.433 29 Q N -0.413 119.338 119.800 -0.082 0.000 2.020 29 Q HA -0.159 4.183 4.340 0.002 0.000 0.198 29 Q C 2.312 178.205 176.000 -0.178 0.000 0.974 29 Q CA 1.753 57.500 55.803 -0.093 0.000 0.829 29 Q CB -0.287 28.402 28.738 -0.082 0.000 0.894 29 Q HN 0.560 nan 8.270 nan 0.000 0.433 30 V N -1.258 118.444 119.914 -0.353 0.000 3.078 30 V HA -0.111 4.011 4.120 0.002 0.000 0.265 30 V C 1.610 177.590 176.094 -0.191 0.000 1.122 30 V CA 1.316 63.411 62.300 -0.341 0.000 1.141 30 V CB -0.499 30.993 31.823 -0.552 0.000 0.735 30 V HN 0.264 nan 8.190 nan 0.000 0.498 31 L N 0.583 121.716 121.223 -0.149 0.000 2.529 31 L HA 0.467 4.808 4.340 0.002 0.000 0.223 31 L C 1.991 178.797 176.870 -0.108 0.000 1.113 31 L CA 0.879 55.655 54.840 -0.107 0.000 0.861 31 L CB 0.026 42.016 42.059 -0.115 0.000 1.012 31 L HN 0.624 nan 8.230 nan 0.000 0.461 32 G N -0.795 107.940 108.800 -0.109 0.000 2.231 32 G HA2 -0.241 3.721 3.960 0.002 0.000 0.206 32 G HA3 -0.241 3.721 3.960 0.002 0.000 0.206 32 G C 0.111 174.842 174.900 -0.281 0.000 0.996 32 G CA -0.635 44.336 45.100 -0.214 0.000 0.645 32 G HN 0.081 nan 8.290 nan 0.000 0.498 33 F N 1.446 121.285 119.950 -0.185 0.000 2.389 33 F HA 0.639 5.168 4.527 0.002 0.000 0.337 33 F C 0.761 176.503 175.800 -0.097 0.000 1.112 33 F CA -0.625 57.275 58.000 -0.167 0.000 1.192 33 F CB 1.140 40.002 39.000 -0.230 0.000 1.185 33 F HN -0.001 nan 8.300 nan 0.000 0.552 34 E N 2.009 122.275 120.200 0.110 0.000 2.130 34 E HA 0.426 4.777 4.350 0.002 0.000 0.284 34 E C -1.287 175.391 176.600 0.130 0.000 1.018 34 E CA -0.286 56.164 56.400 0.083 0.000 0.817 34 E CB 0.778 30.509 29.700 0.052 0.000 1.078 34 E HN 0.336 nan 8.360 nan 0.000 0.396 35 V N 4.097 124.076 119.914 0.108 0.000 2.547 35 V HA 0.379 4.501 4.120 0.002 0.000 0.299 35 V C -0.519 175.653 176.094 0.130 0.000 1.040 35 V CA -0.851 61.518 62.300 0.115 0.000 0.913 35 V CB 1.900 33.770 31.823 0.077 0.000 0.992 35 V HN 0.611 nan 8.190 nan 0.000 0.449 36 D N 3.054 123.552 120.400 0.164 0.000 2.440 36 D HA 0.656 5.298 4.640 0.002 0.000 0.239 36 D C -0.229 176.130 176.300 0.099 0.000 1.084 36 D CA 0.126 54.232 54.000 0.178 0.000 0.843 36 D CB 1.716 42.741 40.800 0.374 0.000 1.097 36 D HN 0.811 nan 8.370 nan 0.000 0.531 37 A N 2.246 125.118 122.820 0.087 0.000 2.288 37 A HA 0.642 4.963 4.320 0.002 0.000 0.320 37 A C -0.569 177.056 177.584 0.069 0.000 1.217 37 A CA -0.586 51.493 52.037 0.070 0.000 0.840 37 A CB 0.926 19.971 19.000 0.076 0.000 1.179 37 A HN 0.376 nan 8.150 nan 0.000 0.504 38 V N 3.977 123.934 119.914 0.072 0.000 2.448 38 V HA 0.285 4.406 4.120 0.002 0.000 0.295 38 V C -0.674 175.481 176.094 0.102 0.000 1.025 38 V CA -0.956 61.401 62.300 0.095 0.000 0.859 38 V CB 1.731 33.625 31.823 0.119 0.000 0.988 38 V HN 0.874 nan 8.190 nan 0.000 0.431 39 N N 2.920 121.660 118.700 0.068 0.000 2.462 39 N HA 0.137 4.879 4.740 0.002 0.000 0.242 39 N C 1.253 176.751 175.510 -0.020 0.000 1.010 39 N CA 0.005 53.074 53.050 0.030 0.000 0.939 39 N CB 1.857 40.338 38.487 -0.010 0.000 1.127 39 N HN 0.781 nan 8.380 nan 0.000 0.509 40 S N 0.792 116.446 115.700 -0.075 0.000 2.419 40 S HA -0.062 4.410 4.470 0.002 0.000 0.233 40 S C 0.977 175.365 174.600 -0.353 0.000 1.016 40 S CA 0.672 58.632 58.200 -0.400 0.000 0.974 40 S CB -0.272 62.670 63.200 -0.430 0.000 0.786 40 S HN 0.429 nan 8.310 nan 0.000 0.492 41 V N -2.779 116.986 119.914 -0.249 0.000 3.178 41 V HA 0.633 4.754 4.120 0.002 0.000 0.302 41 V C -1.559 174.367 176.094 -0.281 0.000 1.262 41 V CA -1.078 61.040 62.300 -0.303 0.000 1.030 41 V CB 1.939 33.362 31.823 -0.666 0.000 1.074 41 V HN 0.179 nan 8.190 nan 0.000 0.438 42 Q N 1.667 121.387 119.800 -0.133 0.000 2.397 42 Q HA 0.604 4.946 4.340 0.002 0.000 0.260 42 Q C -2.158 174.027 176.000 0.308 0.000 1.002 42 Q CA -0.439 55.391 55.803 0.046 0.000 0.716 42 Q CB 1.452 30.236 28.738 0.077 0.000 1.258 42 Q HN 0.733 nan 8.270 nan 0.000 0.477 43 F N -0.243 119.759 119.950 0.086 0.000 2.557 43 F HA 0.332 4.860 4.527 0.002 0.000 0.336 43 F C 1.711 177.529 175.800 0.030 0.000 1.058 43 F CA -1.001 57.059 58.000 0.099 0.000 0.988 43 F CB 1.207 40.264 39.000 0.096 0.000 1.275 43 F HN 0.576 nan 8.300 nan 0.000 0.488 44 S N 0.459 116.302 115.700 0.238 0.000 2.355 44 S HA -0.053 4.419 4.470 0.002 0.000 0.222 44 S C 0.220 174.773 174.600 -0.079 0.000 1.031 44 S CA 1.279 59.507 58.200 0.046 0.000 0.993 44 S CB -0.775 62.425 63.200 0.000 0.000 0.859 44 S HN 0.819 nan 8.310 nan 0.000 0.453 45 N N -0.199 118.447 118.700 -0.090 0.000 3.439 45 N HA 0.417 5.159 4.740 0.002 0.000 0.313 45 N C -1.163 174.278 175.510 -0.115 0.000 1.598 45 N CA -0.896 51.958 53.050 -0.326 0.000 0.830 45 N CB 0.170 38.075 38.487 -0.969 0.000 1.849 45 N HN 0.417 nan 8.380 nan 0.000 0.598 46 H N -2.546 116.468 119.070 -0.094 0.000 2.511 46 H HA 0.360 4.917 4.556 0.002 0.000 0.346 46 H C 0.797 176.112 175.328 -0.022 0.000 1.128 46 H CA -0.067 55.936 56.048 -0.075 0.000 1.342 46 H CB 0.683 30.398 29.762 -0.078 0.000 1.470 46 H HN 0.732 nan 8.280 nan 0.000 0.546 47 T N -0.795 113.696 114.554 -0.105 0.000 3.026 47 T HA -0.130 4.221 4.350 0.002 0.000 0.271 47 T C 1.977 176.753 174.700 0.125 0.000 1.149 47 T CA 0.808 62.739 62.100 -0.282 0.000 1.088 47 T CB -0.867 67.604 68.868 -0.661 0.000 0.857 47 T HN 0.806 nan 8.240 nan 0.000 0.551 48 G N -0.369 108.721 108.800 0.483 0.000 2.471 48 G HA2 0.059 4.021 3.960 0.002 0.000 0.219 48 G HA3 0.059 4.021 3.960 0.002 0.000 0.219 48 G C 0.214 175.204 174.900 0.151 0.000 1.125 48 G CA -0.233 45.054 45.100 0.313 0.000 0.775 48 G HN 0.590 nan 8.290 nan 0.000 0.548 49 Y N 0.652 120.964 120.300 0.020 0.000 2.379 49 Y HA 0.179 4.730 4.550 0.002 0.000 0.337 49 Y C 2.089 178.006 175.900 0.029 0.000 1.238 49 Y CA -0.026 58.060 58.100 -0.024 0.000 1.405 49 Y CB 1.178 39.599 38.460 -0.067 0.000 1.310 49 Y HN -0.013 nan 8.280 nan 0.000 0.569 50 S N 0.208 115.962 115.700 0.090 0.000 2.365 50 S HA -0.169 4.302 4.470 0.002 0.000 0.225 50 S C 0.098 174.533 174.600 -0.275 0.000 1.039 50 S CA 1.206 59.314 58.200 -0.154 0.000 1.033 50 S CB -0.335 62.678 63.200 -0.312 0.000 0.887 50 S HN 0.545 nan 8.310 nan 0.000 0.447 51 H N -0.823 118.335 119.070 0.148 0.000 2.679 51 H HA 0.453 5.010 4.556 0.002 0.000 0.367 51 H C -0.638 174.775 175.328 0.141 0.000 1.162 51 H CA -0.844 55.237 56.048 0.055 0.000 1.181 51 H CB 1.426 31.175 29.762 -0.022 0.000 1.693 51 H HN 0.474 nan 8.280 nan 0.000 0.538 52 W N 0.921 122.234 121.300 0.023 0.000 3.800 52 W HA 0.493 5.154 4.660 0.002 0.000 0.299 52 W C -2.052 174.363 176.519 -0.174 0.000 1.231 52 W CA -0.822 56.465 57.345 -0.097 0.000 1.232 52 W CB 1.116 30.500 29.460 -0.127 0.000 1.291 52 W HN 0.432 nan 8.180 nan 0.000 0.514 53 K N 1.777 122.119 120.400 -0.095 0.000 2.400 53 K HA 0.870 5.192 4.320 0.002 0.000 0.246 53 K C -0.061 176.532 176.600 -0.012 0.000 0.995 53 K CA -0.722 55.420 56.287 -0.241 0.000 0.840 53 K CB 2.722 35.118 32.500 -0.173 0.000 1.293 53 K HN 0.857 nan 8.250 nan 0.000 0.445 54 G N 0.244 109.044 108.800 0.000 0.000 2.345 54 G HA2 0.093 4.054 3.960 0.002 0.000 0.285 54 G HA3 0.093 4.054 3.960 0.002 0.000 0.285 54 G C -2.070 172.999 174.900 0.282 0.000 1.297 54 G CA -0.719 44.541 45.100 0.266 0.000 0.875 54 G HN 0.445 nan 8.290 nan 0.000 0.506 55 Q N -0.910 119.149 119.800 0.432 0.000 2.458 55 Q HA 0.820 5.162 4.340 0.002 0.000 0.282 55 Q C -1.061 175.162 176.000 0.371 0.000 1.106 55 Q CA -1.052 54.936 55.803 0.308 0.000 0.814 55 Q CB 2.557 31.393 28.738 0.163 0.000 1.425 55 Q HN 0.876 nan 8.270 nan 0.000 0.437 56 V N 0.605 120.658 119.914 0.233 0.000 3.040 56 V HA 0.504 4.625 4.120 0.002 0.000 0.312 56 V C -0.717 175.396 176.094 0.030 0.000 1.115 56 V CA -0.935 61.446 62.300 0.134 0.000 0.998 56 V CB 1.950 33.884 31.823 0.185 0.000 1.042 56 V HN 0.620 nan 8.190 nan 0.000 0.433 57 L N 3.002 124.171 121.223 -0.091 0.000 2.331 57 L HA 0.603 4.944 4.340 0.002 0.000 0.275 57 L C -0.046 176.830 176.870 0.009 0.000 1.022 57 L CA 0.027 54.838 54.840 -0.049 0.000 0.812 57 L CB 1.720 43.738 42.059 -0.069 0.000 1.257 57 L HN 0.962 nan 8.230 nan 0.000 0.435 58 N N -1.346 117.443 118.700 0.147 0.000 2.457 58 N HA 0.351 5.092 4.740 0.002 0.000 0.290 58 N C 0.581 176.256 175.510 0.275 0.000 1.232 58 N CA -0.359 52.811 53.050 0.201 0.000 0.852 58 N CB 0.801 39.359 38.487 0.118 0.000 1.313 58 N HN 0.439 nan 8.380 nan 0.000 0.522 59 S N -0.570 115.254 115.700 0.208 0.000 2.409 59 S HA -0.283 4.188 4.470 0.002 0.000 0.237 59 S C 0.764 175.404 174.600 0.068 0.000 1.060 59 S CA 1.752 60.009 58.200 0.095 0.000 1.052 59 S CB -0.657 62.566 63.200 0.038 0.000 0.871 59 S HN 0.679 nan 8.310 nan 0.000 0.465 60 D N 1.499 121.947 120.400 0.080 0.000 2.123 60 D HA -0.036 4.606 4.640 0.002 0.000 0.200 60 D C 2.136 178.484 176.300 0.080 0.000 0.976 60 D CA 1.173 55.211 54.000 0.063 0.000 0.831 60 D CB -0.430 40.402 40.800 0.055 0.000 0.974 60 D HN 0.609 nan 8.370 nan 0.000 0.469 61 E N 0.167 120.434 120.200 0.111 0.000 2.110 61 E HA -0.149 4.203 4.350 0.002 0.000 0.193 61 E C 2.038 178.727 176.600 0.148 0.000 0.988 61 E CA 0.381 56.852 56.400 0.119 0.000 0.804 61 E CB -0.063 29.712 29.700 0.126 0.000 0.745 61 E HN 0.152 nan 8.360 nan 0.000 0.458 62 L N 1.327 122.662 121.223 0.187 0.000 2.109 62 L HA -0.159 4.183 4.340 0.002 0.000 0.207 62 L C 2.415 179.321 176.870 0.060 0.000 1.086 62 L CA 1.730 56.645 54.840 0.125 0.000 0.760 62 L CB -0.477 41.514 42.059 -0.113 0.000 0.910 62 L HN -0.032 nan 8.230 nan 0.000 0.437 63 Q N 0.158 119.985 119.800 0.045 0.000 2.061 63 Q HA -0.256 4.086 4.340 0.002 0.000 0.204 63 Q C 2.178 178.230 176.000 0.086 0.000 0.984 63 Q CA 2.273 58.114 55.803 0.063 0.000 0.846 63 Q CB -0.312 28.450 28.738 0.040 0.000 0.902 63 Q HN 0.621 nan 8.270 nan 0.000 0.421 64 E N -0.422 119.819 120.200 0.068 0.000 2.065 64 E HA -0.248 4.104 4.350 0.002 0.000 0.201 64 E C 1.964 178.598 176.600 0.056 0.000 1.016 64 E CA 1.775 58.207 56.400 0.053 0.000 0.818 64 E CB -0.278 29.452 29.700 0.051 0.000 0.749 64 E HN 0.398 nan 8.360 nan 0.000 0.453 65 L N -0.492 120.779 121.223 0.081 0.000 1.976 65 L HA -0.227 4.114 4.340 0.002 0.000 0.209 65 L C 2.580 179.510 176.870 0.099 0.000 1.071 65 L CA 1.519 56.410 54.840 0.086 0.000 0.746 65 L CB -0.747 41.378 42.059 0.110 0.000 0.890 65 L HN 0.241 nan 8.230 nan 0.000 0.432 66 Y N 1.236 121.537 120.300 0.001 0.000 2.165 66 Y HA -0.312 4.239 4.550 0.002 0.000 0.286 66 Y C 2.316 178.216 175.900 0.001 0.000 1.155 66 Y CA 1.771 59.871 58.100 0.000 0.000 1.164 66 Y CB -0.378 38.064 38.460 -0.031 0.000 0.978 66 Y HN 0.238 nan 8.280 nan 0.000 0.513 67 D N -0.657 119.749 120.400 0.010 0.000 2.104 67 D HA -0.170 4.471 4.640 0.002 0.000 0.194 67 D C 2.400 178.632 176.300 -0.114 0.000 0.994 67 D CA 1.602 55.566 54.000 -0.061 0.000 0.830 67 D CB -0.908 39.893 40.800 0.001 0.000 0.959 67 D HN 0.501 nan 8.370 nan 0.000 0.452 68 G N 0.594 109.353 108.800 -0.069 0.000 2.491 68 G HA2 -0.242 3.720 3.960 0.002 0.000 0.218 68 G HA3 -0.242 3.720 3.960 0.002 0.000 0.218 68 G C 1.757 176.584 174.900 -0.123 0.000 1.180 68 G CA 0.757 45.812 45.100 -0.074 0.000 0.774 68 G HN 0.287 nan 8.290 nan 0.000 0.562 69 L N 0.033 121.174 121.223 -0.137 0.000 2.042 69 L HA -0.082 4.260 4.340 0.002 0.000 0.210 69 L C 2.770 179.486 176.870 -0.256 0.000 1.076 69 L CA 1.531 56.274 54.840 -0.163 0.000 0.749 69 L CB -0.411 41.569 42.059 -0.133 0.000 0.893 69 L HN 0.148 nan 8.230 nan 0.000 0.432 70 K N 1.038 121.212 120.400 -0.376 0.000 2.001 70 K HA -0.189 4.132 4.320 0.002 0.000 0.214 70 K C 1.982 178.416 176.600 -0.277 0.000 1.050 70 K CA 1.789 57.868 56.287 -0.346 0.000 0.934 70 K CB -0.772 31.522 32.500 -0.345 0.000 0.718 70 K HN 0.133 nan 8.250 nan 0.000 0.443 71 L N 0.795 121.865 121.223 -0.256 0.000 2.137 71 L HA -0.244 4.098 4.340 0.002 0.000 0.213 71 L C 1.715 178.280 176.870 -0.509 0.000 1.085 71 L CA 1.403 56.064 54.840 -0.298 0.000 0.760 71 L CB -0.477 41.473 42.059 -0.182 0.000 0.893 71 L HN 0.313 nan 8.230 nan 0.000 0.434 72 N N -1.549 116.914 118.700 -0.395 0.000 2.336 72 N HA -0.043 4.698 4.740 0.002 0.000 0.189 72 N C -0.212 175.115 175.510 -0.305 0.000 1.113 72 N CA 0.203 53.041 53.050 -0.354 0.000 0.858 72 N CB 0.179 38.571 38.487 -0.159 0.000 0.970 72 N HN 0.342 nan 8.380 nan 0.000 0.471 73 H N -1.251 117.769 119.070 -0.084 0.000 2.880 73 H HA -0.076 4.481 4.556 0.002 0.000 0.304 73 H C 0.496 175.767 175.328 -0.095 0.000 1.259 73 H CA 0.719 56.717 56.048 -0.083 0.000 1.153 73 H CB -2.070 27.655 29.762 -0.061 0.000 1.395 73 H HN 0.128 nan 8.280 nan 0.000 0.420 74 V N -1.573 118.311 119.914 -0.050 0.000 3.070 74 V HA 0.139 4.260 4.120 0.002 0.000 0.345 74 V C 1.076 177.070 176.094 -0.168 0.000 1.403 74 V CA 0.020 62.265 62.300 -0.093 0.000 1.155 74 V CB 0.732 32.509 31.823 -0.076 0.000 1.140 74 V HN 0.418 nan 8.190 nan 0.000 0.505 75 N N 1.654 120.274 118.700 -0.135 0.000 3.298 75 N HA 0.245 4.986 4.740 0.002 0.000 0.292 75 N C -0.422 175.027 175.510 -0.103 0.000 1.271 75 N CA -0.067 52.939 53.050 -0.073 0.000 1.184 75 N CB 0.536 38.946 38.487 -0.128 0.000 1.452 75 N HN 0.744 nan 8.380 nan 0.000 0.534 76 Q N 1.533 121.063 119.800 -0.449 0.000 2.295 76 Q HA 0.354 4.695 4.340 0.002 0.000 0.259 76 Q C -1.423 174.226 176.000 -0.585 0.000 0.966 76 Q CA -0.521 55.097 55.803 -0.309 0.000 0.763 76 Q CB 1.470 30.101 28.738 -0.179 0.000 1.283 76 Q HN 0.391 nan 8.270 nan 0.000 0.445 77 Y N -0.092 120.243 120.300 0.059 0.000 2.659 77 Y HA 0.381 4.932 4.550 0.002 0.000 0.333 77 Y C 0.737 176.671 175.900 0.057 0.000 1.064 77 Y CA -0.853 57.291 58.100 0.073 0.000 1.141 77 Y CB 1.508 40.018 38.460 0.083 0.000 1.316 77 Y HN 0.511 nan 8.280 nan 0.000 0.509 78 D N -0.917 119.641 120.400 0.264 0.000 2.455 78 D HA 0.085 4.726 4.640 0.002 0.000 0.228 78 D C -0.773 175.484 176.300 -0.072 0.000 1.070 78 D CA 0.903 54.971 54.000 0.114 0.000 0.881 78 D CB 0.773 41.706 40.800 0.221 0.000 1.087 78 D HN 0.340 nan 8.370 nan 0.000 0.498 79 Y N -0.384 120.017 120.300 0.168 0.000 2.638 79 Y HA 0.487 5.038 4.550 0.002 0.000 0.339 79 Y C -0.403 175.536 175.900 0.065 0.000 1.084 79 Y CA -0.970 57.197 58.100 0.112 0.000 1.068 79 Y CB 2.143 40.636 38.460 0.055 0.000 1.294 79 Y HN -0.435 nan 8.280 nan 0.000 0.480 80 V N 2.410 122.467 119.914 0.237 0.000 2.733 80 V HA 0.451 4.573 4.120 0.002 0.000 0.306 80 V C -1.690 174.534 176.094 0.216 0.000 1.084 80 V CA -0.624 61.714 62.300 0.062 0.000 0.905 80 V CB 2.206 33.920 31.823 -0.181 0.000 1.010 80 V HN 0.485 nan 8.190 nan 0.000 0.424 81 L N 5.273 126.569 121.223 0.121 0.000 2.376 81 L HA 0.915 5.256 4.340 0.002 0.000 0.275 81 L C -0.057 176.913 176.870 0.167 0.000 0.987 81 L CA 0.234 55.174 54.840 0.167 0.000 0.828 81 L CB 2.090 44.186 42.059 0.060 0.000 1.249 81 L HN 0.897 nan 8.230 nan 0.000 0.409 82 T N 1.243 115.962 114.554 0.276 0.000 2.893 82 T HA 0.965 5.316 4.350 0.002 0.000 0.291 82 T C -0.154 174.694 174.700 0.246 0.000 1.028 82 T CA -0.034 62.216 62.100 0.250 0.000 0.995 82 T CB 1.911 70.961 68.868 0.304 0.000 1.051 82 T HN 0.815 nan 8.240 nan 0.000 0.470 83 G N 0.500 109.444 108.800 0.239 0.000 3.198 83 G HA2 0.411 4.373 3.960 0.002 0.000 0.166 83 G HA3 0.411 4.373 3.960 0.002 0.000 0.166 83 G C -1.147 173.927 174.900 0.289 0.000 1.134 83 G CA -0.940 44.308 45.100 0.246 0.000 0.941 83 G HN 0.796 nan 8.290 nan 0.000 0.639 84 Y N 2.196 122.570 120.300 0.123 0.000 2.865 84 Y HA 0.336 4.888 4.550 0.002 0.000 0.338 84 Y C -0.017 175.922 175.900 0.065 0.000 1.269 84 Y CA 1.307 59.463 58.100 0.094 0.000 1.585 84 Y CB 0.103 38.559 38.460 -0.007 0.000 1.224 84 Y HN 0.351 nan 8.280 nan 0.000 0.554 85 T N 6.923 121.317 114.554 -0.265 0.000 2.889 85 T HA 0.399 4.750 4.350 0.002 0.000 0.315 85 T C 0.170 174.688 174.700 -0.303 0.000 1.291 85 T CA -1.007 60.975 62.100 -0.197 0.000 1.028 85 T CB 1.828 70.725 68.868 0.048 0.000 1.235 85 T HN 0.618 nan 8.240 nan 0.000 0.491 86 R N 0.056 120.455 120.500 -0.169 0.000 2.509 86 R HA 0.216 4.557 4.340 0.002 0.000 0.297 86 R C -0.430 175.878 176.300 0.013 0.000 0.951 86 R CA -0.307 55.753 56.100 -0.067 0.000 1.103 86 R CB 0.633 30.960 30.300 0.046 0.000 1.283 86 R HN 0.439 nan 8.270 nan 0.000 0.534 87 D N 1.601 122.010 120.400 0.016 0.000 2.414 87 D HA 0.044 4.685 4.640 0.002 0.000 0.232 87 D C 0.618 176.977 176.300 0.098 0.000 1.070 87 D CA -0.123 53.920 54.000 0.073 0.000 0.839 87 D CB 1.529 42.388 40.800 0.097 0.000 1.079 87 D HN -0.063 nan 8.370 nan 0.000 0.521 88 K N 2.130 122.564 120.400 0.055 0.000 2.103 88 K HA -0.135 4.187 4.320 0.002 0.000 0.207 88 K C 1.209 177.820 176.600 0.018 0.000 1.048 88 K CA 1.256 57.553 56.287 0.017 0.000 0.930 88 K CB 0.166 32.674 32.500 0.014 0.000 0.716 88 K HN 0.175 nan 8.250 nan 0.000 0.444 89 S N 0.656 116.386 115.700 0.051 0.000 2.356 89 S HA -0.134 4.338 4.470 0.002 0.000 0.223 89 S C 1.529 176.153 174.600 0.041 0.000 1.032 89 S CA 1.356 59.580 58.200 0.039 0.000 1.005 89 S CB -0.507 62.729 63.200 0.060 0.000 0.867 89 S HN 0.408 nan 8.310 nan 0.000 0.449 90 F N 2.124 122.047 119.950 -0.045 0.000 2.069 90 F HA -0.143 4.385 4.527 0.002 0.000 0.298 90 F C 2.051 177.797 175.800 -0.091 0.000 1.113 90 F CA 1.239 59.207 58.000 -0.052 0.000 1.214 90 F CB -0.597 38.384 39.000 -0.031 0.000 0.978 90 F HN 0.131 nan 8.300 nan 0.000 0.474 91 L N 0.718 121.977 121.223 0.061 0.000 2.012 91 L HA -0.144 4.197 4.340 0.002 0.000 0.210 91 L C 2.499 179.249 176.870 -0.199 0.000 1.073 91 L CA 2.197 56.964 54.840 -0.120 0.000 0.748 91 L CB -1.495 40.418 42.059 -0.243 0.000 0.891 91 L HN 0.200 nan 8.230 nan 0.000 0.431 92 A N -0.583 122.146 122.820 -0.152 0.000 1.873 92 A HA -0.350 3.971 4.320 0.002 0.000 0.218 92 A C 2.464 179.947 177.584 -0.170 0.000 1.193 92 A CA 2.623 54.577 52.037 -0.138 0.000 0.629 92 A CB -0.877 18.069 19.000 -0.091 0.000 0.826 92 A HN 0.637 nan 8.150 nan 0.000 0.447 93 M N -0.314 119.164 119.600 -0.203 0.000 2.149 93 M HA -0.151 4.331 4.480 0.002 0.000 0.261 93 M C 1.861 177.964 176.300 -0.328 0.000 1.064 93 M CA 2.009 57.158 55.300 -0.250 0.000 1.102 93 M CB -0.297 32.133 32.600 -0.283 0.000 1.369 93 M HN 0.192 nan 8.290 nan 0.000 0.408 94 V N -0.197 119.484 119.914 -0.388 0.000 2.287 94 V HA -0.277 3.844 4.120 0.002 0.000 0.248 94 V C 2.353 178.246 176.094 -0.334 0.000 1.053 94 V CA 1.881 63.937 62.300 -0.405 0.000 1.027 94 V CB -0.830 30.787 31.823 -0.343 0.000 0.646 94 V HN 0.450 nan 8.190 nan 0.000 0.447 95 V N 0.367 120.141 119.914 -0.234 0.000 2.231 95 V HA -0.327 3.795 4.120 0.002 0.000 0.248 95 V C 2.300 178.291 176.094 -0.172 0.000 1.054 95 V CA 2.468 64.671 62.300 -0.161 0.000 1.015 95 V CB -0.881 30.885 31.823 -0.095 0.000 0.638 95 V HN 0.542 nan 8.190 nan 0.000 0.444 96 D N -0.021 120.278 120.400 -0.167 0.000 2.116 96 D HA -0.174 4.467 4.640 0.002 0.000 0.193 96 D C 2.036 178.219 176.300 -0.194 0.000 0.998 96 D CA 1.525 55.437 54.000 -0.146 0.000 0.836 96 D CB -0.333 40.390 40.800 -0.129 0.000 0.951 96 D HN 0.409 nan 8.370 nan 0.000 0.449 97 I N 0.364 120.746 120.570 -0.313 0.000 2.099 97 I HA -0.265 3.907 4.170 0.002 0.000 0.239 97 I C 2.406 178.321 176.117 -0.336 0.000 1.066 97 I CA 0.806 61.827 61.300 -0.466 0.000 1.324 97 I CB -0.528 37.028 38.000 -0.740 0.000 1.037 97 I HN -0.066 nan 8.210 nan 0.000 0.401 98 V N 0.614 120.318 119.914 -0.351 0.000 2.278 98 V HA -0.364 3.758 4.120 0.002 0.000 0.251 98 V C 2.479 178.477 176.094 -0.159 0.000 1.062 98 V CA 2.057 64.166 62.300 -0.318 0.000 1.038 98 V CB -0.885 30.667 31.823 -0.452 0.000 0.646 98 V HN 0.502 nan 8.190 nan 0.000 0.447 99 Q N -0.633 119.095 119.800 -0.120 0.000 2.046 99 Q HA -0.244 4.097 4.340 0.002 0.000 0.200 99 Q C 2.441 178.424 176.000 -0.028 0.000 0.975 99 Q CA 1.723 57.494 55.803 -0.053 0.000 0.836 99 Q CB -0.230 28.485 28.738 -0.039 0.000 0.896 99 Q HN 0.751 nan 8.270 nan 0.000 0.428 100 E N 0.717 120.899 120.200 -0.030 0.000 2.130 100 E HA -0.223 4.129 4.350 0.002 0.000 0.196 100 E C 1.894 178.522 176.600 0.045 0.000 0.998 100 E CA 0.846 57.257 56.400 0.019 0.000 0.806 100 E CB -0.022 29.708 29.700 0.050 0.000 0.738 100 E HN 0.321 nan 8.360 nan 0.000 0.459 101 L N 0.284 121.531 121.223 0.039 0.000 2.072 101 L HA -0.122 4.219 4.340 0.002 0.000 0.205 101 L C 2.607 179.506 176.870 0.047 0.000 1.079 101 L CA 1.043 55.930 54.840 0.078 0.000 0.752 101 L CB -0.273 41.838 42.059 0.086 0.000 0.906 101 L HN 0.020 nan 8.230 nan 0.000 0.436 102 K N -0.382 120.029 120.400 0.017 0.000 2.362 102 K HA -0.182 4.140 4.320 0.002 0.000 0.200 102 K C 2.088 178.699 176.600 0.019 0.000 1.046 102 K CA 0.827 57.125 56.287 0.017 0.000 0.952 102 K CB 0.113 32.621 32.500 0.015 0.000 0.753 102 K HN 0.189 nan 8.250 nan 0.000 0.466 103 Q N 0.610 120.423 119.800 0.021 0.000 2.096 103 Q HA -0.065 4.277 4.340 0.002 0.000 0.197 103 Q C 1.781 177.794 176.000 0.021 0.000 0.964 103 Q CA 1.359 57.173 55.803 0.019 0.000 0.838 103 Q CB 0.197 28.947 28.738 0.020 0.000 0.906 103 Q HN 0.283 nan 8.270 nan 0.000 0.444 104 Q N -0.199 119.619 119.800 0.031 0.000 2.079 104 Q HA -0.034 4.308 4.340 0.002 0.000 0.200 104 Q C 0.386 176.399 176.000 0.022 0.000 0.974 104 Q CA 0.890 56.710 55.803 0.028 0.000 0.840 104 Q CB 0.059 28.822 28.738 0.043 0.000 0.898 104 Q HN 0.262 nan 8.270 nan 0.000 0.430 105 N N 0.330 119.046 118.700 0.026 0.000 2.682 105 N HA 0.140 4.882 4.740 0.002 0.000 0.252 105 N C -2.369 173.148 175.510 0.011 0.000 1.081 105 N CA -1.809 51.252 53.050 0.018 0.000 0.844 105 N CB 1.263 39.764 38.487 0.025 0.000 1.167 105 N HN -0.169 nan 8.380 nan 0.000 0.523 106 P HA -0.089 nan 4.420 nan 0.000 0.225 106 P C 0.768 178.067 177.300 -0.002 0.000 1.148 106 P CA 0.875 63.979 63.100 0.006 0.000 0.779 106 P CB 0.173 31.876 31.700 0.006 0.000 0.780 107 R N -0.919 119.576 120.500 -0.009 0.000 2.310 107 R HA 0.147 4.489 4.340 0.002 0.000 0.202 107 R C 1.011 177.271 176.300 -0.066 0.000 0.933 107 R CA -0.336 55.749 56.100 -0.025 0.000 1.054 107 R CB -0.529 29.761 30.300 -0.017 0.000 0.985 107 R HN 0.282 nan 8.270 nan 0.000 0.489 108 L N 1.578 122.769 121.223 -0.053 0.000 2.485 108 L HA 0.068 4.410 4.340 0.002 0.000 0.275 108 L C -0.548 176.257 176.870 -0.109 0.000 1.207 108 L CA 0.030 54.816 54.840 -0.091 0.000 0.855 108 L CB 0.784 42.835 42.059 -0.013 0.000 1.114 108 L HN -0.254 nan 8.230 nan 0.000 0.485 109 V N 5.729 125.503 119.914 -0.233 0.000 2.495 109 V HA 0.244 4.366 4.120 0.002 0.000 0.298 109 V C -0.786 175.375 176.094 0.113 0.000 1.031 109 V CA -0.430 61.807 62.300 -0.105 0.000 0.871 109 V CB 1.370 33.056 31.823 -0.229 0.000 0.988 109 V HN 0.672 nan 8.190 nan 0.000 0.432 110 Y N 4.595 124.908 120.300 0.022 0.000 2.402 110 Y HA 0.617 5.169 4.550 0.002 0.000 0.332 110 Y C -0.458 175.486 175.900 0.074 0.000 0.960 110 Y CA -0.979 57.150 58.100 0.049 0.000 1.228 110 Y CB 1.527 39.998 38.460 0.018 0.000 1.120 110 Y HN 0.439 nan 8.280 nan 0.000 0.491 111 V N 6.907 126.967 119.914 0.244 0.000 2.408 111 V HA 0.073 4.195 4.120 0.002 0.000 0.267 111 V C -0.015 176.009 176.094 -0.117 0.000 1.047 111 V CA -0.485 61.823 62.300 0.014 0.000 0.937 111 V CB 0.676 32.546 31.823 0.079 0.000 0.999 111 V HN 0.902 nan 8.190 nan 0.000 0.472 112 C N 5.104 124.209 119.300 -0.326 0.000 2.298 112 C HA 0.572 5.034 4.460 0.002 0.000 0.323 112 C C -0.275 174.687 174.990 -0.048 0.000 1.284 112 C CA -0.612 58.260 59.018 -0.244 0.000 1.577 112 C CB 0.537 27.994 27.740 -0.473 0.000 2.249 112 C HN 0.914 nan 8.230 nan 0.000 0.497 113 D N 7.161 127.595 120.400 0.057 0.000 2.443 113 D HA 0.362 5.003 4.640 0.002 0.000 0.221 113 D C -1.984 174.319 176.300 0.006 0.000 1.097 113 D CA -1.963 52.069 54.000 0.052 0.000 0.865 113 D CB 1.394 42.255 40.800 0.102 0.000 1.034 113 D HN 0.490 nan 8.370 nan 0.000 0.511 114 P HA 0.011 nan 4.420 nan 0.000 0.235 114 P C -0.211 176.810 177.300 -0.465 0.000 1.765 114 P CA -0.289 62.526 63.100 -0.476 0.000 1.034 114 P CB -0.062 31.408 31.700 -0.384 0.000 1.984 115 V N 3.698 123.458 119.914 -0.255 0.000 2.409 115 V HA 0.033 4.155 4.120 0.002 0.000 0.270 115 V C 1.575 177.592 176.094 -0.127 0.000 1.019 115 V CA 1.033 63.302 62.300 -0.051 0.000 1.066 115 V CB -0.316 31.621 31.823 0.191 0.000 1.021 115 V HN 0.409 nan 8.190 nan 0.000 0.476 116 M N 2.969 122.448 119.600 -0.202 0.000 2.227 116 M HA 0.402 4.883 4.480 0.002 0.000 0.226 116 M C 0.885 176.921 176.300 -0.440 0.000 1.423 116 M CA 0.588 55.757 55.300 -0.218 0.000 1.055 116 M CB 1.268 33.727 32.600 -0.235 0.000 1.572 116 M HN 0.682 nan 8.290 nan 0.000 0.567 117 G N -0.380 108.087 108.800 -0.555 0.000 2.663 117 G HA2 0.502 4.464 3.960 0.002 0.000 0.299 117 G HA3 0.502 4.464 3.960 0.002 0.000 0.299 117 G C -2.355 172.155 174.900 -0.649 0.000 1.372 117 G CA -0.291 44.342 45.100 -0.778 0.000 0.781 117 G HN 0.022 nan 8.290 nan 0.000 0.491 118 D N -0.575 119.478 120.400 -0.578 0.000 2.498 118 D HA 0.460 5.102 4.640 0.002 0.000 0.247 118 D C 0.102 176.072 176.300 -0.550 0.000 1.070 118 D CA -0.425 53.395 54.000 -0.299 0.000 0.842 118 D CB 1.715 42.516 40.800 0.000 0.000 1.361 118 D HN 0.390 nan 8.370 nan 0.000 0.484 119 Q N 2.076 121.702 119.800 -0.290 0.000 3.135 119 Q HA 0.265 4.606 4.340 0.002 0.000 0.344 119 Q C -0.352 175.558 176.000 -0.150 0.000 1.321 119 Q CA -0.675 54.977 55.803 -0.250 0.000 1.050 119 Q CB 0.197 28.919 28.738 -0.026 0.000 1.498 119 Q HN 0.248 nan 8.270 nan 0.000 0.503 120 R N 0.188 120.585 120.500 -0.172 0.000 2.664 120 R HA 0.504 4.846 4.340 0.002 0.000 0.286 120 R C -0.757 175.488 176.300 -0.093 0.000 0.967 120 R CA -0.614 55.426 56.100 -0.100 0.000 0.933 120 R CB 0.589 30.842 30.300 -0.078 0.000 1.146 120 R HN 0.285 nan 8.270 nan 0.000 0.468 121 N N 0.325 118.987 118.700 -0.063 0.000 2.776 121 N HA -0.187 4.554 4.740 0.002 0.000 0.249 121 N C 0.112 175.594 175.510 -0.046 0.000 1.111 121 N CA 1.699 54.719 53.050 -0.051 0.000 0.711 121 N CB -1.068 37.388 38.487 -0.053 0.000 1.065 121 N HN 1.193 nan 8.380 nan 0.000 0.556 122 G N -0.867 107.908 108.800 -0.042 0.000 2.659 122 G HA2 -0.182 3.779 3.960 0.002 0.000 0.214 122 G HA3 -0.182 3.779 3.960 0.002 0.000 0.214 122 G C -0.653 174.228 174.900 -0.032 0.000 1.191 122 G CA -0.100 44.984 45.100 -0.027 0.000 1.141 122 G HN 0.511 nan 8.290 nan 0.000 0.581 123 E N 0.494 120.681 120.200 -0.022 0.000 2.359 123 E HA 0.609 4.960 4.350 0.002 0.000 0.255 123 E C 0.585 177.124 176.600 -0.103 0.000 1.191 123 E CA -0.381 56.017 56.400 -0.002 0.000 0.952 123 E CB 1.202 30.928 29.700 0.044 0.000 1.152 123 E HN 1.181 nan 8.360 nan 0.000 0.496 124 G N -1.141 107.556 108.800 -0.172 0.000 3.086 124 G HA2 0.649 4.611 3.960 0.002 0.000 0.282 124 G HA3 0.649 4.611 3.960 0.002 0.000 0.282 124 G C -1.677 172.986 174.900 -0.394 0.000 1.343 124 G CA -0.541 44.223 45.100 -0.561 0.000 0.895 124 G HN 0.656 nan 8.290 nan 0.000 0.557 125 A N -0.558 121.917 122.820 -0.574 0.000 2.486 125 A HA 0.723 5.045 4.320 0.002 0.000 0.300 125 A C -0.227 177.281 177.584 -0.128 0.000 1.048 125 A CA -0.598 51.362 52.037 -0.130 0.000 0.696 125 A CB 1.263 20.230 19.000 -0.055 0.000 1.278 125 A HN 0.620 nan 8.150 nan 0.000 0.405 126 M N 1.451 121.162 119.600 0.185 0.000 2.240 126 M HA 0.226 4.708 4.480 0.002 0.000 0.333 126 M C -0.101 176.240 176.300 0.069 0.000 1.110 126 M CA 0.309 55.687 55.300 0.130 0.000 1.173 126 M CB 0.267 32.947 32.600 0.132 0.000 1.458 126 M HN 0.788 nan 8.290 nan 0.000 0.458 127 Y N 0.252 120.618 120.300 0.109 0.000 2.720 127 Y HA 0.579 5.130 4.550 0.002 0.000 0.268 127 Y C -0.502 175.453 175.900 0.091 0.000 1.142 127 Y CA -1.399 56.755 58.100 0.091 0.000 1.193 127 Y CB -0.961 37.549 38.460 0.083 0.000 1.176 127 Y HN 0.322 nan 8.280 nan 0.000 0.542 128 V N -3.747 116.307 119.914 0.234 0.000 3.114 128 V HA 0.729 4.850 4.120 0.002 0.000 0.308 128 V C -2.970 173.186 176.094 0.103 0.000 1.168 128 V CA -3.100 59.279 62.300 0.131 0.000 1.015 128 V CB 1.833 33.679 31.823 0.038 0.000 1.050 128 V HN -0.178 nan 8.190 nan 0.000 0.433 129 P HA 0.155 nan 4.420 nan 0.000 0.266 129 P C -0.194 177.149 177.300 0.072 0.000 1.193 129 P CA 0.368 63.517 63.100 0.082 0.000 0.770 129 P CB 0.387 32.133 31.700 0.076 0.000 0.836 130 D N 0.660 121.098 120.400 0.064 0.000 2.178 130 D HA -0.172 4.469 4.640 0.002 0.000 0.202 130 D C 0.971 177.301 176.300 0.049 0.000 0.974 130 D CA 1.302 55.334 54.000 0.053 0.000 0.841 130 D CB -0.577 40.249 40.800 0.045 0.000 0.953 130 D HN 0.545 nan 8.370 nan 0.000 0.478 131 D N 0.293 120.721 120.400 0.048 0.000 2.411 131 D HA -0.145 4.496 4.640 0.002 0.000 0.226 131 D C 1.487 177.813 176.300 0.044 0.000 0.988 131 D CA 0.545 54.570 54.000 0.040 0.000 0.938 131 D CB -0.316 40.505 40.800 0.035 0.000 0.883 131 D HN 0.284 nan 8.370 nan 0.000 0.525 132 L N -0.660 120.607 121.223 0.073 0.000 2.354 132 L HA 0.079 4.421 4.340 0.002 0.000 0.212 132 L C 1.979 178.962 176.870 0.188 0.000 1.091 132 L CA -0.056 54.851 54.840 0.111 0.000 0.828 132 L CB -0.191 41.982 42.059 0.190 0.000 0.973 132 L HN 0.109 nan 8.230 nan 0.000 0.461 133 L N 1.727 123.029 121.223 0.131 0.000 1.990 133 L HA -0.115 4.226 4.340 0.002 0.000 0.213 133 L C -0.398 176.525 176.870 0.088 0.000 1.072 133 L CA 2.335 57.233 54.840 0.096 0.000 0.755 133 L CB -1.692 40.375 42.059 0.012 0.000 0.889 133 L HN 0.080 nan 8.230 nan 0.000 0.432 134 P HA -0.155 nan 4.420 nan 0.000 0.215 134 P C 1.994 179.313 177.300 0.032 0.000 1.157 134 P CA 1.953 65.072 63.100 0.032 0.000 0.868 134 P CB -0.138 31.573 31.700 0.018 0.000 0.788 135 V N -1.145 118.778 119.914 0.015 0.000 2.343 135 V HA -0.246 3.876 4.120 0.002 0.000 0.247 135 V C 2.639 178.709 176.094 -0.040 0.000 1.051 135 V CA 1.796 64.071 62.300 -0.042 0.000 1.036 135 V CB -1.677 30.078 31.823 -0.113 0.000 0.654 135 V HN -0.017 nan 8.190 nan 0.000 0.451 136 Y N -0.156 120.142 120.300 -0.004 0.000 2.200 136 Y HA -0.162 4.390 4.550 0.003 0.000 0.290 136 Y C 2.859 178.749 175.900 -0.017 0.000 1.137 136 Y CA 1.759 59.855 58.100 -0.006 0.000 1.163 136 Y CB -0.122 38.326 38.460 -0.020 0.000 0.988 136 Y HN 0.008 nan 8.280 nan 0.000 0.518 137 R N 0.321 120.907 120.500 0.143 0.000 2.092 137 R HA -0.160 4.181 4.340 0.002 0.000 0.231 137 R C 1.392 177.716 176.300 0.040 0.000 1.119 137 R CA 1.859 57.997 56.100 0.063 0.000 0.970 137 R CB -0.003 30.315 30.300 0.030 0.000 0.864 137 R HN 0.447 nan 8.270 nan 0.000 0.440 138 E N -1.335 118.885 120.200 0.032 0.000 2.372 138 E HA 0.040 4.391 4.350 0.002 0.000 0.201 138 E C 1.512 178.120 176.600 0.013 0.000 0.938 138 E CA 0.216 56.626 56.400 0.017 0.000 0.944 138 E CB 0.650 30.356 29.700 0.009 0.000 0.937 138 E HN 0.082 nan 8.360 nan 0.000 0.495 139 K N 0.003 120.407 120.400 0.007 0.000 2.387 139 K HA 0.133 4.455 4.320 0.002 0.000 0.197 139 K C 1.924 178.536 176.600 0.019 0.000 1.127 139 K CA 0.377 56.662 56.287 -0.002 0.000 0.950 139 K CB 0.813 33.294 32.500 -0.033 0.000 1.017 139 K HN -0.056 nan 8.250 nan 0.000 0.519 140 V N 1.266 121.199 119.914 0.032 0.000 2.283 140 V HA -0.140 3.981 4.120 0.002 0.000 0.239 140 V C 2.352 178.506 176.094 0.100 0.000 1.035 140 V CA 1.091 63.446 62.300 0.092 0.000 1.018 140 V CB -0.411 31.472 31.823 0.100 0.000 0.658 140 V HN -0.100 nan 8.190 nan 0.000 0.459 141 V N 0.776 120.742 119.914 0.086 0.000 2.370 141 V HA -0.202 3.919 4.120 0.002 0.000 0.252 141 V C 0.070 176.178 176.094 0.023 0.000 1.068 141 V CA 2.579 64.899 62.300 0.032 0.000 1.061 141 V CB -2.069 29.768 31.823 0.024 0.000 0.656 141 V HN 0.479 nan 8.190 nan 0.000 0.455 142 P HA -0.171 nan 4.420 nan 0.000 0.215 142 P C 1.839 179.166 177.300 0.046 0.000 1.163 142 P CA 1.578 64.699 63.100 0.035 0.000 0.894 142 P CB -0.058 31.662 31.700 0.033 0.000 0.791 143 V N -1.904 118.053 119.914 0.072 0.000 3.623 143 V HA 0.287 4.408 4.120 0.002 0.000 0.271 143 V C 0.645 176.825 176.094 0.143 0.000 1.248 143 V CA 0.138 62.506 62.300 0.114 0.000 1.156 143 V CB -1.390 30.519 31.823 0.143 0.000 0.870 143 V HN -0.023 nan 8.190 nan 0.000 0.453 144 A N -0.295 122.531 122.820 0.010 0.000 2.327 144 A HA 0.385 4.706 4.320 0.002 0.000 0.283 144 A C 0.770 178.305 177.584 -0.082 0.000 1.127 144 A CA -0.171 51.752 52.037 -0.189 0.000 0.810 144 A CB 0.310 19.103 19.000 -0.345 0.000 1.066 144 A HN 0.452 nan 8.150 nan 0.000 0.492 145 D N 0.801 121.159 120.400 -0.071 0.000 2.327 145 D HA 0.172 4.814 4.640 0.002 0.000 0.205 145 D C -0.033 176.268 176.300 0.001 0.000 0.989 145 D CA 1.217 55.221 54.000 0.007 0.000 0.873 145 D CB 0.431 41.261 40.800 0.051 0.000 0.955 145 D HN 0.510 nan 8.370 nan 0.000 0.515 146 I N 1.861 122.397 120.570 -0.057 0.000 2.586 146 I HA 0.269 4.441 4.170 0.002 0.000 0.288 146 I C -0.778 175.289 176.117 -0.083 0.000 1.147 146 I CA -0.805 60.475 61.300 -0.033 0.000 1.047 146 I CB 2.481 40.491 38.000 0.016 0.000 1.244 146 I HN -0.211 nan 8.210 nan 0.000 0.429 147 I N 2.333 122.865 120.570 -0.064 0.000 2.603 147 I HA 0.671 4.842 4.170 0.002 0.000 0.300 147 I C 0.166 176.280 176.117 -0.005 0.000 1.017 147 I CA -0.457 60.804 61.300 -0.065 0.000 1.098 147 I CB 2.264 40.212 38.000 -0.087 0.000 1.279 147 I HN 0.593 nan 8.210 nan 0.000 0.437 148 T N 1.598 116.166 114.554 0.024 0.000 3.514 148 T HA 0.467 4.818 4.350 0.002 0.000 0.259 148 T C -2.417 172.304 174.700 0.034 0.000 1.466 148 T CA -1.521 60.641 62.100 0.103 0.000 1.562 148 T CB 0.031 69.035 68.868 0.228 0.000 0.924 148 T HN 0.524 nan 8.240 nan 0.000 0.678 149 P HA 0.276 nan 4.420 nan 0.000 0.276 149 P C -0.410 176.858 177.300 -0.052 0.000 1.252 149 P CA -0.506 62.558 63.100 -0.059 0.000 0.802 149 P CB 1.094 32.740 31.700 -0.089 0.000 1.035 150 N N 0.078 118.748 118.700 -0.050 0.000 2.530 150 N HA -0.010 4.731 4.740 0.002 0.000 0.277 150 N C 1.431 176.939 175.510 -0.003 0.000 1.168 150 N CA -0.376 52.666 53.050 -0.014 0.000 0.979 150 N CB 0.631 39.140 38.487 0.037 0.000 1.141 150 N HN 0.458 nan 8.380 nan 0.000 0.459 151 Q N 2.377 122.188 119.800 0.018 0.000 2.045 151 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 151 Q C 1.507 177.541 176.000 0.057 0.000 0.991 151 Q CA 1.792 57.610 55.803 0.024 0.000 0.851 151 Q CB -0.116 28.646 28.738 0.040 0.000 0.911 151 Q HN 0.751 nan 8.270 nan 0.000 0.418 152 F N 1.602 121.510 119.950 -0.071 0.000 2.011 152 F HA -0.250 4.278 4.527 0.002 0.000 0.296 152 F C 1.961 177.702 175.800 -0.098 0.000 1.144 152 F CA 2.409 60.360 58.000 -0.081 0.000 1.185 152 F CB -0.534 38.405 39.000 -0.102 0.000 0.961 152 F HN 0.185 nan 8.300 nan 0.000 0.485 153 E N 0.261 120.354 120.200 -0.179 0.000 2.070 153 E HA -0.262 4.090 4.350 0.002 0.000 0.197 153 E C 2.279 178.718 176.600 -0.268 0.000 1.004 153 E CA 1.344 57.548 56.400 -0.326 0.000 0.805 153 E CB -0.606 28.975 29.700 -0.199 0.000 0.744 153 E HN 0.516 nan 8.360 nan 0.000 0.451 154 A N 1.158 123.881 122.820 -0.162 0.000 2.019 154 A HA -0.244 4.077 4.320 0.002 0.000 0.219 154 A C 1.858 179.365 177.584 -0.127 0.000 1.164 154 A CA 1.471 53.433 52.037 -0.125 0.000 0.644 154 A CB -0.323 18.628 19.000 -0.083 0.000 0.805 154 A HN 0.214 nan 8.150 nan 0.000 0.449 155 E N -0.929 119.180 120.200 -0.153 0.000 2.060 155 E HA -0.064 4.287 4.350 0.002 0.000 0.189 155 E C 1.858 178.346 176.600 -0.187 0.000 0.974 155 E CA 0.719 57.042 56.400 -0.129 0.000 0.808 155 E CB -0.238 29.405 29.700 -0.096 0.000 0.768 155 E HN 0.447 nan 8.360 nan 0.000 0.453 156 L N 1.205 122.232 121.223 -0.328 0.000 2.081 156 L HA -0.214 4.127 4.340 0.002 0.000 0.212 156 L C 2.075 178.826 176.870 -0.199 0.000 1.080 156 L CA 1.499 56.134 54.840 -0.341 0.000 0.754 156 L CB -0.201 41.534 42.059 -0.540 0.000 0.893 156 L HN 0.118 nan 8.230 nan 0.000 0.433 157 L N -1.629 119.492 121.223 -0.171 0.000 2.007 157 L HA -0.139 4.202 4.340 0.002 0.000 0.205 157 L C 2.243 179.070 176.870 -0.073 0.000 1.073 157 L CA 1.615 56.392 54.840 -0.105 0.000 0.744 157 L CB -1.126 40.874 42.059 -0.099 0.000 0.898 157 L HN 0.372 nan 8.230 nan 0.000 0.435 158 T N -2.470 112.041 114.554 -0.073 0.000 3.227 158 T HA 0.097 4.449 4.350 0.002 0.000 0.257 158 T C 1.472 176.147 174.700 -0.042 0.000 1.162 158 T CA 0.424 62.495 62.100 -0.048 0.000 1.051 158 T CB -0.288 68.554 68.868 -0.043 0.000 0.953 158 T HN 0.556 nan 8.240 nan 0.000 0.535 159 G N 1.431 110.196 108.800 -0.059 0.000 2.180 159 G HA2 -0.318 3.643 3.960 0.002 0.000 0.263 159 G HA3 -0.318 3.643 3.960 0.002 0.000 0.263 159 G C 0.357 175.238 174.900 -0.033 0.000 0.989 159 G CA 0.682 45.753 45.100 -0.049 0.000 0.692 159 G HN 0.678 nan 8.290 nan 0.000 0.526 160 R N -1.039 119.445 120.500 -0.027 0.000 3.067 160 R HA 0.827 5.169 4.340 0.002 0.000 0.222 160 R C -0.222 176.088 176.300 0.017 0.000 1.551 160 R CA -0.793 55.311 56.100 0.006 0.000 1.034 160 R CB 0.882 31.195 30.300 0.022 0.000 1.889 160 R HN 0.100 nan 8.270 nan 0.000 0.526 161 K N 0.935 121.382 120.400 0.078 0.000 2.535 161 K HA 0.337 4.658 4.320 0.002 0.000 0.251 161 K C -1.232 175.506 176.600 0.230 0.000 0.942 161 K CA -0.525 55.831 56.287 0.114 0.000 0.798 161 K CB 1.236 33.791 32.500 0.091 0.000 1.267 161 K HN 0.308 nan 8.250 nan 0.000 0.434 162 I N 4.768 125.427 120.570 0.149 0.000 2.472 162 I HA 0.237 4.409 4.170 0.002 0.000 0.290 162 I C 0.699 176.919 176.117 0.173 0.000 1.016 162 I CA -0.226 61.106 61.300 0.054 0.000 1.348 162 I CB 0.877 38.868 38.000 -0.014 0.000 1.417 162 I HN 0.839 nan 8.210 nan 0.000 0.521 163 H N 1.693 120.766 119.070 0.004 0.000 3.394 163 H HA 0.315 4.873 4.556 0.002 0.000 0.256 163 H C -0.281 175.050 175.328 0.004 0.000 1.180 163 H CA -0.302 55.750 56.048 0.005 0.000 1.064 163 H CB 0.179 29.944 29.762 0.005 0.000 1.854 163 H HN 0.568 nan 8.280 nan 0.000 0.731 164 S N -0.664 114.936 115.700 -0.167 0.000 2.595 164 S HA 0.116 4.588 4.470 0.002 0.000 0.270 164 S C 0.591 175.129 174.600 -0.104 0.000 1.145 164 S CA -0.540 57.595 58.200 -0.108 0.000 0.825 164 S CB 3.008 66.133 63.200 -0.125 0.000 1.107 164 S HN 0.163 nan 8.310 nan 0.000 0.461 165 Q N 0.743 120.507 119.800 -0.060 0.000 2.030 165 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 165 Q C 1.648 177.613 176.000 -0.058 0.000 0.986 165 Q CA 2.125 57.900 55.803 -0.047 0.000 0.843 165 Q CB -0.358 28.363 28.738 -0.029 0.000 0.904 165 Q HN 0.837 nan 8.270 nan 0.000 0.420 166 E N -0.010 120.153 120.200 -0.061 0.000 2.019 166 E HA -0.266 4.086 4.350 0.002 0.000 0.208 166 E C 1.954 178.505 176.600 -0.082 0.000 1.030 166 E CA 1.709 58.074 56.400 -0.059 0.000 0.856 166 E CB -0.060 29.606 29.700 -0.056 0.000 0.781 166 E HN 0.381 nan 8.360 nan 0.000 0.471 167 E N -0.154 119.960 120.200 -0.144 0.000 2.197 167 E HA -0.325 4.026 4.350 0.002 0.000 0.205 167 E C 1.899 178.426 176.600 -0.121 0.000 1.029 167 E CA 1.245 57.531 56.400 -0.190 0.000 0.828 167 E CB -0.341 29.088 29.700 -0.451 0.000 0.737 167 E HN 0.347 nan 8.360 nan 0.000 0.464 168 A N 1.485 124.244 122.820 -0.102 0.000 1.832 168 A HA -0.137 4.185 4.320 0.002 0.000 0.214 168 A C 2.404 179.961 177.584 -0.044 0.000 1.200 168 A CA 1.203 53.202 52.037 -0.064 0.000 0.610 168 A CB -0.921 18.049 19.000 -0.049 0.000 0.842 168 A HN 0.183 nan 8.150 nan 0.000 0.444 169 L N -0.454 120.749 121.223 -0.033 0.000 2.151 169 L HA -0.305 4.036 4.340 0.002 0.000 0.215 169 L C 2.615 179.484 176.870 -0.003 0.000 1.084 169 L CA 1.901 56.734 54.840 -0.011 0.000 0.764 169 L CB -0.624 41.431 42.059 -0.007 0.000 0.891 169 L HN 0.552 nan 8.230 nan 0.000 0.435 170 E N -0.706 119.483 120.200 -0.018 0.000 2.046 170 E HA -0.168 4.183 4.350 0.002 0.000 0.190 170 E C 2.254 178.850 176.600 -0.007 0.000 0.982 170 E CA 1.181 57.576 56.400 -0.008 0.000 0.800 170 E CB -0.052 29.636 29.700 -0.020 0.000 0.756 170 E HN 0.275 nan 8.360 nan 0.000 0.449 171 V N 1.385 121.284 119.914 -0.026 0.000 2.392 171 V HA -0.297 3.824 4.120 0.002 0.000 0.249 171 V C 2.274 178.342 176.094 -0.043 0.000 1.059 171 V CA 1.649 63.929 62.300 -0.034 0.000 1.051 171 V CB -0.395 31.401 31.823 -0.046 0.000 0.658 171 V HN 0.330 nan 8.190 nan 0.000 0.455 172 M N -0.559 119.015 119.600 -0.043 0.000 2.175 172 M HA -0.150 4.331 4.480 0.002 0.000 0.264 172 M C 1.910 178.203 176.300 -0.012 0.000 1.063 172 M CA 1.636 56.881 55.300 -0.091 0.000 1.119 172 M CB -0.480 32.085 32.600 -0.058 0.000 1.377 172 M HN 0.349 nan 8.290 nan 0.000 0.415 173 D N 0.309 120.769 120.400 0.099 0.000 2.097 173 D HA -0.120 4.521 4.640 0.002 0.000 0.197 173 D C 1.971 178.345 176.300 0.124 0.000 0.984 173 D CA 1.370 55.474 54.000 0.173 0.000 0.826 173 D CB -0.244 40.607 40.800 0.085 0.000 0.973 173 D HN 0.345 nan 8.370 nan 0.000 0.460 174 M N 0.055 119.686 119.600 0.052 0.000 2.067 174 M HA -0.114 4.367 4.480 0.002 0.000 0.260 174 M C 2.424 178.739 176.300 0.024 0.000 1.069 174 M CA 1.152 56.469 55.300 0.030 0.000 1.117 174 M CB -0.515 32.088 32.600 0.005 0.000 1.334 174 M HN -0.011 nan 8.290 nan 0.000 0.407 175 L N -0.649 120.564 121.223 -0.017 0.000 2.013 175 L HA -0.300 4.041 4.340 0.002 0.000 0.212 175 L C 2.768 179.630 176.870 -0.013 0.000 1.073 175 L CA 1.360 56.169 54.840 -0.051 0.000 0.753 175 L CB -1.120 40.863 42.059 -0.127 0.000 0.890 175 L HN 0.372 nan 8.230 nan 0.000 0.432 176 H N -0.817 118.249 119.070 -0.006 0.000 2.321 176 H HA -0.219 4.338 4.556 0.002 0.000 0.295 176 H C 2.624 177.951 175.328 -0.002 0.000 1.102 176 H CA 1.987 58.033 56.048 -0.003 0.000 1.266 176 H CB -0.472 29.290 29.762 0.000 0.000 1.363 176 H HN 0.363 nan 8.280 nan 0.000 0.492 177 S N 0.297 116.085 115.700 0.146 0.000 2.420 177 S HA -0.173 4.299 4.470 0.002 0.000 0.237 177 S C 2.112 176.742 174.600 0.049 0.000 1.023 177 S CA 1.399 59.642 58.200 0.073 0.000 0.991 177 S CB -0.273 62.958 63.200 0.051 0.000 0.792 177 S HN 0.346 nan 8.310 nan 0.000 0.488 178 M N -0.266 119.359 119.600 0.041 0.000 2.506 178 M HA 0.241 4.723 4.480 0.002 0.000 0.260 178 M C 1.854 178.172 176.300 0.030 0.000 1.104 178 M CA 0.959 56.274 55.300 0.026 0.000 1.112 178 M CB 0.108 32.715 32.600 0.011 0.000 1.401 178 M HN 0.628 nan 8.290 nan 0.000 0.473 179 G N -0.416 108.410 108.800 0.044 0.000 4.455 179 G HA2 -0.027 3.934 3.960 0.002 0.000 0.182 179 G HA3 -0.027 3.934 3.960 0.002 0.000 0.182 179 G C -2.457 172.479 174.900 0.060 0.000 1.631 179 G CA -0.662 44.465 45.100 0.044 0.000 0.878 179 G HN 0.200 nan 8.290 nan 0.000 0.295 180 P HA 0.201 nan 4.420 nan 0.000 0.265 180 P C -0.591 176.829 177.300 0.200 0.000 1.187 180 P CA 0.632 63.763 63.100 0.053 0.000 0.766 180 P CB 0.928 32.611 31.700 -0.028 0.000 0.820 181 D N 0.567 121.083 120.400 0.193 0.000 2.392 181 D HA 0.027 4.668 4.640 0.002 0.000 0.206 181 D C 0.033 176.550 176.300 0.363 0.000 1.046 181 D CA 0.931 55.087 54.000 0.261 0.000 0.865 181 D CB 0.486 41.346 40.800 0.100 0.000 0.969 181 D HN 0.360 nan 8.370 nan 0.000 0.509 182 T N 1.306 115.985 114.554 0.207 0.000 2.809 182 T HA 0.455 4.807 4.350 0.002 0.000 0.284 182 T C -0.274 174.431 174.700 0.009 0.000 0.992 182 T CA -0.475 61.715 62.100 0.151 0.000 0.957 182 T CB 2.728 71.658 68.868 0.104 0.000 0.942 182 T HN -0.300 nan 8.240 nan 0.000 0.439 183 V N 3.705 123.574 119.914 -0.076 0.000 2.638 183 V HA 0.681 4.802 4.120 0.002 0.000 0.306 183 V C -0.691 175.374 176.094 -0.048 0.000 1.052 183 V CA -0.739 61.466 62.300 -0.159 0.000 0.885 183 V CB 2.168 33.737 31.823 -0.423 0.000 0.999 183 V HN 0.714 nan 8.190 nan 0.000 0.424 184 V N 5.395 125.310 119.914 0.002 0.000 2.623 184 V HA 0.501 4.622 4.120 0.002 0.000 0.304 184 V C -0.818 175.294 176.094 0.031 0.000 1.054 184 V CA -0.503 61.835 62.300 0.064 0.000 0.882 184 V CB 2.198 34.140 31.823 0.199 0.000 1.002 184 V HN 0.631 nan 8.190 nan 0.000 0.424 185 I N 4.531 125.102 120.570 0.001 0.000 2.307 185 I HA 0.184 4.356 4.170 0.002 0.000 0.287 185 I C 1.818 177.895 176.117 -0.067 0.000 1.054 185 I CA -0.067 61.212 61.300 -0.034 0.000 1.218 185 I CB 0.886 38.865 38.000 -0.034 0.000 1.398 185 I HN 0.861 nan 8.210 nan 0.000 0.475 186 T N 1.740 116.207 114.554 -0.146 0.000 2.869 186 T HA -0.068 4.283 4.350 0.002 0.000 0.270 186 T C 0.723 175.287 174.700 -0.227 0.000 1.082 186 T CA 1.139 63.032 62.100 -0.345 0.000 1.123 186 T CB -0.144 68.399 68.868 -0.541 0.000 0.856 186 T HN 0.677 nan 8.240 nan 0.000 0.499 187 S N -0.975 114.654 115.700 -0.119 0.000 2.633 187 S HA 0.570 5.042 4.470 0.002 0.000 0.271 187 S C -0.965 173.617 174.600 -0.029 0.000 1.112 187 S CA -0.398 57.761 58.200 -0.067 0.000 0.828 187 S CB 1.433 64.591 63.200 -0.070 0.000 1.086 187 S HN 1.328 nan 8.310 nan 0.000 0.461 188 S N 0.075 115.769 115.700 -0.009 0.000 2.643 188 S HA 0.478 4.950 4.470 0.002 0.000 0.266 188 S C -0.460 174.148 174.600 0.014 0.000 1.130 188 S CA -0.628 57.575 58.200 0.005 0.000 0.817 188 S CB 0.352 63.554 63.200 0.003 0.000 1.107 188 S HN 0.713 nan 8.310 nan 0.000 0.471 189 N N 0.235 118.947 118.700 0.020 0.000 2.409 189 N HA 0.075 4.816 4.740 0.002 0.000 0.179 189 N C 0.182 175.707 175.510 0.026 0.000 1.032 189 N CA 0.190 53.254 53.050 0.024 0.000 0.898 189 N CB -0.871 37.632 38.487 0.027 0.000 0.971 189 N HN 0.518 nan 8.380 nan 0.000 0.441 190 L N 2.350 123.585 121.223 0.020 0.000 2.972 190 L HA -0.162 4.180 4.340 0.002 0.000 0.312 190 L C 0.519 177.400 176.870 0.019 0.000 1.169 190 L CA 0.363 55.211 54.840 0.014 0.000 0.873 190 L CB -0.592 41.469 42.059 0.003 0.000 1.237 190 L HN 0.183 nan 8.230 nan 0.000 0.510 191 L N 3.926 125.159 121.223 0.017 0.000 2.827 191 L HA -0.049 4.292 4.340 0.002 0.000 0.293 191 L C 1.198 178.072 176.870 0.007 0.000 1.156 191 L CA -0.124 54.725 54.840 0.016 0.000 1.145 191 L CB -1.127 40.940 42.059 0.012 0.000 1.474 191 L HN 0.623 nan 8.230 nan 0.000 0.442 192 S N 3.670 119.378 115.700 0.014 0.000 2.561 192 S HA -0.003 4.468 4.470 0.002 0.000 0.294 192 S C -0.830 173.742 174.600 -0.047 0.000 1.294 192 S CA -0.826 57.369 58.200 -0.008 0.000 1.055 192 S CB 0.829 64.039 63.200 0.017 0.000 0.819 192 S HN 0.457 nan 8.310 nan 0.000 0.503 193 P HA -0.110 nan 4.420 nan 0.000 0.218 193 P C 0.008 177.237 177.300 -0.118 0.000 1.146 193 P CA 1.168 64.219 63.100 -0.082 0.000 0.813 193 P CB 0.104 31.754 31.700 -0.083 0.000 0.778 194 R N -1.567 118.811 120.500 -0.203 0.000 2.510 194 R HA 0.595 4.937 4.340 0.002 0.000 0.287 194 R C -0.550 175.557 176.300 -0.322 0.000 1.084 194 R CA -0.569 55.370 56.100 -0.269 0.000 0.934 194 R CB 0.873 30.951 30.300 -0.370 0.000 1.201 194 R HN 0.029 nan 8.270 nan 0.000 0.431 195 G N 1.249 110.013 108.800 -0.059 0.000 2.750 195 G HA2 -0.293 3.668 3.960 0.002 0.000 0.686 195 G HA3 -0.293 3.668 3.960 0.002 0.000 0.686 195 G C 0.107 175.128 174.900 0.201 0.000 1.395 195 G CA -0.020 45.178 45.100 0.163 0.000 0.918 195 G HN 0.641 nan 8.290 nan 0.000 0.594 196 S N -0.184 115.615 115.700 0.165 0.000 2.528 196 S HA 0.060 4.531 4.470 0.002 0.000 0.219 196 S C 1.409 176.081 174.600 0.121 0.000 0.985 196 S CA 1.245 59.512 58.200 0.112 0.000 0.914 196 S CB -0.090 63.148 63.200 0.064 0.000 0.776 196 S HN 0.808 nan 8.310 nan 0.000 0.526 197 D N 0.741 121.243 120.400 0.170 0.000 2.870 197 D HA 0.200 4.842 4.640 0.002 0.000 0.241 197 D C -0.820 175.422 176.300 -0.095 0.000 1.234 197 D CA -0.106 53.899 54.000 0.008 0.000 0.844 197 D CB -0.582 40.188 40.800 -0.050 0.000 1.051 197 D HN 0.315 nan 8.370 nan 0.000 0.469 198 Y N -0.380 119.926 120.300 0.010 0.000 2.401 198 Y HA 0.326 4.877 4.550 0.002 0.000 0.330 198 Y C -0.421 175.491 175.900 0.021 0.000 1.071 198 Y CA -0.998 57.130 58.100 0.045 0.000 1.049 198 Y CB 1.648 40.158 38.460 0.082 0.000 1.239 198 Y HN -0.087 nan 8.280 nan 0.000 0.437 199 L N 4.592 125.897 121.223 0.137 0.000 2.312 199 L HA 0.514 4.856 4.340 0.002 0.000 0.281 199 L C -0.243 176.680 176.870 0.089 0.000 1.070 199 L CA -0.489 54.398 54.840 0.079 0.000 0.805 199 L CB 1.395 43.470 42.059 0.028 0.000 1.174 199 L HN 0.625 nan 8.230 nan 0.000 0.434 200 M N 3.018 122.651 119.600 0.055 0.000 2.404 200 M HA 0.675 5.156 4.480 0.002 0.000 0.338 200 M C -0.981 175.325 176.300 0.010 0.000 1.150 200 M CA -0.437 54.887 55.300 0.040 0.000 1.016 200 M CB 1.877 34.495 32.600 0.031 0.000 1.672 200 M HN 0.674 nan 8.290 nan 0.000 0.448 201 A N 5.372 128.198 122.820 0.010 0.000 2.422 201 A HA 0.796 5.118 4.320 0.002 0.000 0.302 201 A C -1.797 175.795 177.584 0.014 0.000 1.041 201 A CA -0.712 51.322 52.037 -0.006 0.000 0.708 201 A CB 1.378 20.364 19.000 -0.022 0.000 1.257 201 A HN 0.875 nan 8.150 nan 0.000 0.414 202 L N 1.694 122.923 121.223 0.010 0.000 2.346 202 L HA 0.765 5.107 4.340 0.002 0.000 0.276 202 L C 0.424 177.314 176.870 0.033 0.000 1.006 202 L CA -0.613 54.238 54.840 0.018 0.000 0.817 202 L CB 2.462 44.523 42.059 0.003 0.000 1.272 202 L HN 0.860 nan 8.230 nan 0.000 0.421 203 G N 0.688 109.516 108.800 0.047 0.000 2.683 203 G HA2 0.476 4.437 3.960 0.002 0.000 0.299 203 G HA3 0.476 4.437 3.960 0.002 0.000 0.299 203 G C -1.323 173.616 174.900 0.066 0.000 1.432 203 G CA -0.243 44.893 45.100 0.061 0.000 0.978 203 G HN 0.412 nan 8.290 nan 0.000 0.513 204 S N 1.081 116.823 115.700 0.071 0.000 2.549 204 S HA 0.736 5.208 4.470 0.002 0.000 0.297 204 S C -0.476 174.270 174.600 0.244 0.000 1.115 204 S CA -0.610 57.686 58.200 0.160 0.000 1.059 204 S CB 1.810 65.144 63.200 0.225 0.000 1.046 204 S HN 0.738 nan 8.310 nan 0.000 0.506 205 Q N 2.402 122.338 119.800 0.227 0.000 2.315 205 Q HA 0.491 4.833 4.340 0.002 0.000 0.273 205 Q C -1.403 174.619 176.000 0.037 0.000 1.053 205 Q CA -0.794 55.121 55.803 0.188 0.000 0.817 205 Q CB 1.504 30.311 28.738 0.115 0.000 1.326 205 Q HN 0.765 nan 8.270 nan 0.000 0.423 206 R N 2.285 122.749 120.500 -0.060 0.000 2.513 206 R HA 0.611 4.952 4.340 0.002 0.000 0.301 206 R C -1.603 174.655 176.300 -0.070 0.000 0.968 206 R CA -0.174 55.828 56.100 -0.165 0.000 0.872 206 R CB 2.123 32.163 30.300 -0.434 0.000 1.177 206 R HN 0.620 nan 8.270 nan 0.000 0.444 207 T N 3.564 118.092 114.554 -0.044 0.000 2.876 207 T HA 0.448 4.799 4.350 0.002 0.000 0.289 207 T C -0.740 173.947 174.700 -0.021 0.000 1.014 207 T CA -0.760 61.329 62.100 -0.018 0.000 0.986 207 T CB 1.473 70.341 68.868 0.001 0.000 1.021 207 T HN 0.360 nan 8.240 nan 0.000 0.458 208 R N 1.874 122.366 120.500 -0.014 0.000 2.275 208 R HA 0.597 4.938 4.340 0.002 0.000 0.326 208 R C 0.080 176.377 176.300 -0.005 0.000 0.973 208 R CA -0.402 55.691 56.100 -0.012 0.000 0.854 208 R CB 1.120 31.413 30.300 -0.012 0.000 1.156 208 R HN 0.837 nan 8.270 nan 0.000 0.487 209 A N 4.559 127.376 122.820 -0.005 0.000 2.492 209 A HA 0.171 4.492 4.320 0.002 0.000 0.236 209 A C -1.528 176.055 177.584 -0.002 0.000 1.078 209 A CA -0.788 51.247 52.037 -0.002 0.000 0.773 209 A CB 0.013 19.011 19.000 -0.003 0.000 1.023 209 A HN 0.465 nan 8.150 nan 0.000 0.504 210 P HA 0.011 nan 4.420 nan 0.000 0.247 210 P C -0.207 177.092 177.300 -0.001 0.000 1.225 210 P CA 1.367 64.467 63.100 0.000 0.000 0.768 210 P CB 0.003 31.704 31.700 0.001 0.000 1.020 211 D N -3.231 117.168 120.400 -0.002 0.000 2.479 211 D HA 0.223 4.864 4.640 0.002 0.000 0.218 211 D C 1.445 177.743 176.300 -0.003 0.000 1.177 211 D CA 0.030 54.029 54.000 -0.002 0.000 0.830 211 D CB -0.313 40.486 40.800 -0.002 0.000 1.014 211 D HN 0.059 nan 8.370 nan 0.000 0.503 212 G N 0.578 109.376 108.800 -0.004 0.000 2.299 212 G HA2 -0.327 3.635 3.960 0.002 0.000 0.237 212 G HA3 -0.327 3.635 3.960 0.002 0.000 0.237 212 G C 0.582 175.478 174.900 -0.008 0.000 1.027 212 G CA 0.223 45.320 45.100 -0.005 0.000 0.619 212 G HN 0.925 nan 8.290 nan 0.000 0.513 213 S N 0.105 115.800 115.700 -0.008 0.000 2.563 213 S HA 0.451 4.922 4.470 0.002 0.000 0.284 213 S C 0.372 174.964 174.600 -0.014 0.000 1.331 213 S CA 0.194 58.388 58.200 -0.010 0.000 1.047 213 S CB 1.767 64.962 63.200 -0.008 0.000 0.859 213 S HN 1.926 nan 8.310 nan 0.000 0.514 214 V N 1.269 121.172 119.914 -0.019 0.000 2.313 214 V HA 0.610 4.731 4.120 0.002 0.000 0.278 214 V C 0.062 176.139 176.094 -0.028 0.000 1.017 214 V CA -1.036 61.248 62.300 -0.028 0.000 0.823 214 V CB 0.716 32.515 31.823 -0.040 0.000 1.010 214 V HN 0.876 nan 8.190 nan 0.000 0.443 215 V N 5.933 125.834 119.914 -0.022 0.000 2.470 215 V HA 0.481 4.603 4.120 0.002 0.000 0.276 215 V C 0.448 176.527 176.094 -0.024 0.000 1.040 215 V CA 0.877 63.167 62.300 -0.017 0.000 1.008 215 V CB 1.086 32.905 31.823 -0.007 0.000 0.990 215 V HN 1.080 nan 8.190 nan 0.000 0.477 216 T N 7.031 121.572 114.554 -0.023 0.000 2.824 216 T HA 0.458 4.810 4.350 0.002 0.000 0.280 216 T C -0.555 174.144 174.700 -0.002 0.000 0.995 216 T CA -0.232 61.853 62.100 -0.025 0.000 1.009 216 T CB 1.311 70.159 68.868 -0.033 0.000 0.955 216 T HN 0.833 nan 8.240 nan 0.000 0.452 217 Q N 2.152 121.961 119.800 0.015 0.000 2.333 217 Q HA 0.531 4.873 4.340 0.002 0.000 0.267 217 Q C -0.634 175.393 176.000 0.046 0.000 1.012 217 Q CA -0.914 54.906 55.803 0.029 0.000 0.824 217 Q CB 1.582 30.343 28.738 0.037 0.000 1.290 217 Q HN 0.242 nan 8.270 nan 0.000 0.449 218 R N 2.961 123.483 120.500 0.035 0.000 2.532 218 R HA 0.577 4.919 4.340 0.002 0.000 0.297 218 R C -0.969 175.348 176.300 0.028 0.000 0.984 218 R CA -0.494 55.630 56.100 0.040 0.000 0.884 218 R CB 1.507 31.826 30.300 0.032 0.000 1.182 218 R HN 0.771 nan 8.270 nan 0.000 0.442 219 I N -1.213 119.376 120.570 0.033 0.000 2.619 219 I HA 0.601 4.772 4.170 0.002 0.000 0.292 219 I C -0.575 175.556 176.117 0.024 0.000 1.100 219 I CA -1.038 60.277 61.300 0.024 0.000 1.043 219 I CB 2.778 40.794 38.000 0.027 0.000 1.239 219 I HN 0.347 nan 8.210 nan 0.000 0.420 220 R N 6.081 126.590 120.500 0.015 0.000 2.711 220 R HA 0.815 5.157 4.340 0.002 0.000 0.284 220 R C -1.793 174.516 176.300 0.015 0.000 0.968 220 R CA -0.814 55.294 56.100 0.014 0.000 0.924 220 R CB 2.255 32.557 30.300 0.004 0.000 1.162 220 R HN 0.919 nan 8.270 nan 0.000 0.465 221 M N 2.191 121.804 119.600 0.022 0.000 2.446 221 M HA 0.322 4.803 4.480 0.002 0.000 0.294 221 M C -1.272 175.054 176.300 0.042 0.000 1.158 221 M CA -0.519 54.798 55.300 0.028 0.000 0.899 221 M CB 3.075 35.698 32.600 0.038 0.000 1.687 221 M HN 0.475 nan 8.290 nan 0.000 0.455 222 E N 3.326 123.561 120.200 0.059 0.000 2.114 222 E HA 0.541 4.892 4.350 0.002 0.000 0.266 222 E C -1.252 175.464 176.600 0.194 0.000 0.896 222 E CA -0.265 56.209 56.400 0.124 0.000 0.750 222 E CB 1.619 31.365 29.700 0.076 0.000 1.121 222 E HN 0.537 nan 8.360 nan 0.000 0.413 223 M N 1.418 121.134 119.600 0.193 0.000 2.537 223 M HA 0.302 4.783 4.480 0.002 0.000 0.324 223 M C -0.307 176.089 176.300 0.160 0.000 1.187 223 M CA -0.975 54.414 55.300 0.148 0.000 0.993 223 M CB 1.205 33.850 32.600 0.076 0.000 1.666 223 M HN 0.429 nan 8.290 nan 0.000 0.461 224 H N 2.476 121.507 119.070 -0.065 0.000 2.800 224 H HA 0.195 4.753 4.556 0.002 0.000 0.291 224 H C -0.600 174.644 175.328 -0.140 0.000 1.076 224 H CA 0.219 56.099 56.048 -0.279 0.000 1.452 224 H CB 0.438 30.079 29.762 -0.202 0.000 1.461 224 H HN 0.411 nan 8.280 nan 0.000 0.488 225 K N 3.989 124.137 120.400 -0.421 0.000 2.401 225 K HA 0.171 4.493 4.320 0.002 0.000 0.278 225 K C -0.807 175.649 176.600 -0.239 0.000 1.018 225 K CA -0.335 55.808 56.287 -0.239 0.000 0.981 225 K CB 0.474 32.866 32.500 -0.179 0.000 0.933 225 K HN 0.332 nan 8.250 nan 0.000 0.477 226 V N 3.789 123.678 119.914 -0.041 0.000 2.481 226 V HA 0.000 4.122 4.120 0.002 0.000 0.286 226 V C 0.418 176.530 176.094 0.030 0.000 1.042 226 V CA -0.526 61.800 62.300 0.044 0.000 0.928 226 V CB 1.515 33.503 31.823 0.275 0.000 0.986 226 V HN 0.829 nan 8.190 nan 0.000 0.462 227 D N 3.703 124.090 120.400 -0.023 0.000 2.911 227 D HA 0.369 5.011 4.640 0.002 0.000 0.233 227 D C 0.125 176.359 176.300 -0.109 0.000 1.134 227 D CA 0.556 54.520 54.000 -0.059 0.000 1.011 227 D CB 0.038 40.804 40.800 -0.056 0.000 1.174 227 D HN 0.740 nan 8.370 nan 0.000 0.440 228 A N -0.527 122.199 122.820 -0.157 0.000 2.566 228 A HA 0.457 4.779 4.320 0.002 0.000 0.290 228 A C -1.337 175.975 177.584 -0.453 0.000 1.071 228 A CA -0.606 51.198 52.037 -0.388 0.000 0.658 228 A CB 1.320 19.913 19.000 -0.679 0.000 1.285 228 A HN -0.042 nan 8.150 nan 0.000 0.427 229 V N 1.780 121.394 119.914 -0.499 0.000 2.293 229 V HA 0.481 4.603 4.120 0.002 0.000 0.275 229 V C -0.964 174.897 176.094 -0.388 0.000 1.021 229 V CA -0.048 62.067 62.300 -0.308 0.000 0.815 229 V CB -0.217 31.500 31.823 -0.178 0.000 1.025 229 V HN 0.598 nan 8.190 nan 0.000 0.448 230 F N 3.551 123.473 119.950 -0.047 0.000 2.380 230 F HA 0.728 5.256 4.527 0.002 0.000 0.319 230 F C 0.298 176.045 175.800 -0.089 0.000 1.113 230 F CA -0.917 57.057 58.000 -0.042 0.000 1.056 230 F CB 1.260 40.246 39.000 -0.022 0.000 1.289 230 F HN 0.114 nan 8.300 nan 0.000 0.515 231 V N 0.071 120.029 119.914 0.073 0.000 2.686 231 V HA 0.654 4.775 4.120 0.002 0.000 0.306 231 V C 0.277 176.338 176.094 -0.055 0.000 1.065 231 V CA -0.199 62.005 62.300 -0.160 0.000 0.894 231 V CB 1.047 32.426 31.823 -0.741 0.000 1.004 231 V HN 1.002 nan 8.190 nan 0.000 0.424 232 G N 3.385 112.166 108.800 -0.031 0.000 2.231 232 G HA2 -0.282 3.679 3.960 0.002 0.000 0.206 232 G HA3 -0.282 3.679 3.960 0.002 0.000 0.206 232 G C 0.982 175.921 174.900 0.065 0.000 0.996 232 G CA 0.902 46.018 45.100 0.027 0.000 0.645 232 G HN 0.983 nan 8.290 nan 0.000 0.498 233 T N -0.524 114.065 114.554 0.058 0.000 2.652 233 T HA 0.050 4.401 4.350 0.002 0.000 0.267 233 T C 2.589 177.338 174.700 0.083 0.000 1.039 233 T CA 2.285 64.411 62.100 0.043 0.000 1.153 233 T CB -1.077 67.789 68.868 -0.003 0.000 0.863 233 T HN 1.340 nan 8.240 nan 0.000 0.428 234 G N 2.077 110.918 108.800 0.067 0.000 2.491 234 G HA2 -0.275 3.687 3.960 0.002 0.000 0.218 234 G HA3 -0.275 3.687 3.960 0.002 0.000 0.218 234 G C 1.391 176.400 174.900 0.182 0.000 1.180 234 G CA 1.194 46.352 45.100 0.095 0.000 0.774 234 G HN 0.565 nan 8.290 nan 0.000 0.562 235 D N 0.229 120.709 120.400 0.134 0.000 2.123 235 D HA -0.117 4.524 4.640 0.002 0.000 0.196 235 D C 2.424 178.799 176.300 0.125 0.000 0.992 235 D CA 0.986 55.060 54.000 0.124 0.000 0.833 235 D CB -0.180 40.674 40.800 0.090 0.000 0.954 235 D HN 0.268 nan 8.370 nan 0.000 0.455 236 L N 0.495 121.799 121.223 0.134 0.000 2.046 236 L HA -0.117 4.224 4.340 0.002 0.000 0.208 236 L C 2.099 179.052 176.870 0.139 0.000 1.077 236 L CA 1.257 56.170 54.840 0.122 0.000 0.747 236 L CB -0.879 41.250 42.059 0.117 0.000 0.896 236 L HN -0.114 nan 8.230 nan 0.000 0.432 237 F N 0.625 120.591 119.950 0.027 0.000 2.025 237 F HA -0.290 4.239 4.527 0.002 0.000 0.297 237 F C 2.411 178.225 175.800 0.023 0.000 1.132 237 F CA 2.206 60.225 58.000 0.032 0.000 1.191 237 F CB -0.994 38.024 39.000 0.029 0.000 0.963 237 F HN 0.170 nan 8.300 nan 0.000 0.481 238 A N 0.384 123.271 122.820 0.111 0.000 1.892 238 A HA -0.185 4.136 4.320 0.002 0.000 0.218 238 A C 2.417 179.917 177.584 -0.140 0.000 1.188 238 A CA 2.507 54.522 52.037 -0.036 0.000 0.631 238 A CB -1.747 17.302 19.000 0.081 0.000 0.822 238 A HN 0.626 nan 8.150 nan 0.000 0.447 239 A N -0.894 121.871 122.820 -0.092 0.000 1.908 239 A HA -0.171 4.151 4.320 0.002 0.000 0.218 239 A C 2.289 179.709 177.584 -0.274 0.000 1.181 239 A CA 2.022 53.960 52.037 -0.164 0.000 0.627 239 A CB -0.508 18.441 19.000 -0.086 0.000 0.818 239 A HN 0.566 nan 8.150 nan 0.000 0.445 240 M N -1.674 117.793 119.600 -0.222 0.000 2.236 240 M HA 0.005 4.487 4.480 0.002 0.000 0.266 240 M C 2.168 178.285 176.300 -0.305 0.000 1.070 240 M CA 0.906 56.045 55.300 -0.268 0.000 1.137 240 M CB -0.290 32.275 32.600 -0.058 0.000 1.378 240 M HN 0.449 nan 8.290 nan 0.000 0.426 241 L N 1.072 122.100 121.223 -0.325 0.000 2.042 241 L HA -0.179 4.162 4.340 0.002 0.000 0.210 241 L C 2.199 178.942 176.870 -0.212 0.000 1.076 241 L CA 1.617 56.283 54.840 -0.289 0.000 0.749 241 L CB -0.665 41.099 42.059 -0.491 0.000 0.893 241 L HN 0.273 nan 8.230 nan 0.000 0.432 242 L N -0.970 120.077 121.223 -0.293 0.000 2.127 242 L HA -0.200 4.141 4.340 0.002 0.000 0.211 242 L C 2.307 178.854 176.870 -0.539 0.000 1.089 242 L CA 1.604 56.222 54.840 -0.369 0.000 0.757 242 L CB -0.349 41.432 42.059 -0.464 0.000 0.899 242 L HN 0.359 nan 8.230 nan 0.000 0.434 243 A N -1.008 121.432 122.820 -0.634 0.000 1.935 243 A HA -0.142 4.179 4.320 0.002 0.000 0.214 243 A C 1.792 179.168 177.584 -0.348 0.000 1.178 243 A CA 0.996 52.634 52.037 -0.664 0.000 0.640 243 A CB -0.876 17.638 19.000 -0.811 0.000 0.825 243 A HN 0.667 nan 8.150 nan 0.000 0.447 244 W N 0.576 121.866 121.300 -0.018 0.000 2.443 244 W HA -0.086 4.575 4.660 0.003 0.000 0.296 244 W C 2.773 179.329 176.519 0.061 0.000 1.202 244 W CA 1.387 58.759 57.345 0.044 0.000 1.312 244 W CB -0.374 29.119 29.460 0.056 0.000 1.120 244 W HN 0.430 nan 8.180 nan 0.000 0.536 245 T N -2.841 111.871 114.554 0.263 0.000 2.929 245 T HA -0.308 4.043 4.350 0.002 0.000 0.271 245 T C 1.410 176.232 174.700 0.203 0.000 1.085 245 T CA 1.740 63.968 62.100 0.213 0.000 1.125 245 T CB -0.727 68.235 68.868 0.155 0.000 0.874 245 T HN 0.306 nan 8.240 nan 0.000 0.494 246 H N 1.135 120.272 119.070 0.112 0.000 2.462 246 H HA 0.173 4.731 4.556 0.002 0.000 0.292 246 H C 2.229 177.612 175.328 0.091 0.000 1.049 246 H CA 1.537 57.687 56.048 0.170 0.000 1.334 246 H CB -0.077 29.808 29.762 0.204 0.000 1.404 246 H HN 0.363 nan 8.280 nan 0.000 0.544 247 K N -0.311 120.112 120.400 0.038 0.000 2.137 247 K HA -0.023 4.298 4.320 0.002 0.000 0.202 247 K C -0.173 176.156 176.600 -0.451 0.000 1.052 247 K CA 0.933 57.077 56.287 -0.238 0.000 0.961 247 K CB 0.366 32.732 32.500 -0.223 0.000 0.741 247 K HN 0.406 nan 8.250 nan 0.000 0.452 248 H N 0.444 119.605 119.070 0.151 0.000 2.423 248 H HA 0.219 4.777 4.556 0.002 0.000 0.237 248 H C -2.148 173.232 175.328 0.087 0.000 1.391 248 H CA -2.085 54.022 56.048 0.098 0.000 1.453 248 H CB 1.213 31.033 29.762 0.096 0.000 1.484 248 H HN 0.196 nan 8.280 nan 0.000 0.505 249 P HA -0.108 nan 4.420 nan 0.000 0.222 249 P C 0.352 177.713 177.300 0.101 0.000 1.147 249 P CA 0.890 64.053 63.100 0.106 0.000 0.790 249 P CB 0.667 32.404 31.700 0.061 0.000 0.780 250 N N 0.013 118.774 118.700 0.102 0.000 2.541 250 N HA 0.093 4.835 4.740 0.002 0.000 0.297 250 N C -0.126 175.428 175.510 0.074 0.000 1.503 250 N CA -0.040 53.056 53.050 0.076 0.000 0.919 250 N CB 0.042 38.562 38.487 0.054 0.000 1.305 250 N HN 0.033 nan 8.380 nan 0.000 0.501 251 N N 1.278 120.036 118.700 0.097 0.000 2.651 251 N HA 0.078 4.820 4.740 0.002 0.000 0.277 251 N C 0.930 176.476 175.510 0.059 0.000 1.787 251 N CA -0.216 52.867 53.050 0.055 0.000 0.818 251 N CB 0.578 39.079 38.487 0.024 0.000 1.316 251 N HN 0.069 nan 8.380 nan 0.000 0.503 252 L N 1.321 122.583 121.223 0.066 0.000 2.089 252 L HA -0.165 4.176 4.340 0.002 0.000 0.213 252 L C 2.265 179.161 176.870 0.044 0.000 1.079 252 L CA 2.036 56.918 54.840 0.070 0.000 0.758 252 L CB -0.222 41.879 42.059 0.071 0.000 0.891 252 L HN 0.318 nan 8.230 nan 0.000 0.433 253 K N -1.083 119.326 120.400 0.016 0.000 1.978 253 K HA -0.185 4.136 4.320 0.002 0.000 0.214 253 K C 1.913 178.489 176.600 -0.040 0.000 1.049 253 K CA 2.415 58.696 56.287 -0.009 0.000 0.939 253 K CB -0.384 32.101 32.500 -0.025 0.000 0.721 253 K HN 0.243 nan 8.250 nan 0.000 0.441 254 V N 1.453 121.316 119.914 -0.086 0.000 2.255 254 V HA -0.293 3.828 4.120 0.002 0.000 0.247 254 V C 2.532 178.555 176.094 -0.119 0.000 1.051 254 V CA 2.131 64.328 62.300 -0.171 0.000 1.018 254 V CB -0.919 30.692 31.823 -0.354 0.000 0.641 254 V HN 0.592 nan 8.190 nan 0.000 0.445 255 A N -1.116 121.716 122.820 0.021 0.000 1.892 255 A HA -0.301 4.021 4.320 0.002 0.000 0.218 255 A C 2.331 179.948 177.584 0.055 0.000 1.188 255 A CA 2.463 54.590 52.037 0.149 0.000 0.631 255 A CB -1.209 17.930 19.000 0.233 0.000 0.822 255 A HN 0.611 nan 8.150 nan 0.000 0.447 256 C N -0.803 118.520 119.300 0.038 0.000 2.435 256 C HA -0.039 4.422 4.460 0.002 0.000 0.279 256 C C 2.633 177.631 174.990 0.014 0.000 1.321 256 C CA 0.938 59.986 59.018 0.051 0.000 1.752 256 C CB -1.239 26.553 27.740 0.086 0.000 1.959 256 C HN 0.665 nan 8.230 nan 0.000 0.500 257 E N 1.003 121.173 120.200 -0.050 0.000 2.031 257 E HA -0.197 4.155 4.350 0.002 0.000 0.193 257 E C 2.168 178.681 176.600 -0.145 0.000 0.994 257 E CA 1.102 57.451 56.400 -0.085 0.000 0.800 257 E CB -0.175 29.459 29.700 -0.111 0.000 0.752 257 E HN 0.611 nan 8.360 nan 0.000 0.447 258 K N 0.383 120.609 120.400 -0.291 0.000 2.001 258 K HA -0.168 4.154 4.320 0.002 0.000 0.214 258 K C 2.384 178.846 176.600 -0.229 0.000 1.050 258 K CA 1.998 58.006 56.287 -0.466 0.000 0.934 258 K CB -0.472 31.299 32.500 -1.215 0.000 0.718 258 K HN 0.079 nan 8.250 nan 0.000 0.443 259 T N 1.282 115.762 114.554 -0.123 0.000 2.597 259 T HA -0.175 4.176 4.350 0.002 0.000 0.267 259 T C 2.033 176.815 174.700 0.137 0.000 1.053 259 T CA 1.942 64.119 62.100 0.128 0.000 1.165 259 T CB -0.430 68.476 68.868 0.064 0.000 0.863 259 T HN -0.017 nan 8.240 nan 0.000 0.427 260 V N 1.317 121.316 119.914 0.143 0.000 2.626 260 V HA -0.138 3.983 4.120 0.002 0.000 0.252 260 V C 2.643 178.758 176.094 0.034 0.000 1.067 260 V CA 1.610 64.008 62.300 0.163 0.000 1.081 260 V CB -0.778 31.131 31.823 0.143 0.000 0.686 260 V HN 0.435 nan 8.190 nan 0.000 0.468 261 S N 0.678 116.343 115.700 -0.057 0.000 2.345 261 S HA -0.131 4.341 4.470 0.002 0.000 0.220 261 S C 2.331 176.757 174.600 -0.290 0.000 1.031 261 S CA 1.365 59.438 58.200 -0.212 0.000 0.996 261 S CB -0.555 62.518 63.200 -0.212 0.000 0.882 261 S HN 0.640 nan 8.310 nan 0.000 0.445 262 A N 1.606 124.386 122.820 -0.066 0.000 1.892 262 A HA -0.208 4.114 4.320 0.002 0.000 0.218 262 A C 2.130 179.747 177.584 0.056 0.000 1.188 262 A CA 2.038 54.122 52.037 0.079 0.000 0.631 262 A CB -0.755 18.361 19.000 0.194 0.000 0.822 262 A HN 0.377 nan 8.150 nan 0.000 0.447 263 M N -0.866 118.775 119.600 0.067 0.000 2.110 263 M HA -0.213 4.269 4.480 0.002 0.000 0.257 263 M C 2.089 178.390 176.300 0.002 0.000 1.071 263 M CA 2.289 57.627 55.300 0.063 0.000 1.096 263 M CB -0.974 31.703 32.600 0.128 0.000 1.300 263 M HN 0.701 nan 8.290 nan 0.000 0.411 264 H N -1.160 117.837 119.070 -0.121 0.000 2.289 264 H HA -0.205 4.353 4.556 0.002 0.000 0.296 264 H C 2.047 177.356 175.328 -0.033 0.000 1.091 264 H CA 2.607 58.584 56.048 -0.118 0.000 1.274 264 H CB -0.402 29.260 29.762 -0.166 0.000 1.364 264 H HN 0.612 nan 8.280 nan 0.000 0.490 265 H N -0.457 118.628 119.070 0.025 0.000 2.251 265 H HA -0.154 4.404 4.556 0.002 0.000 0.294 265 H C 2.740 178.004 175.328 -0.107 0.000 1.078 265 H CA 1.439 57.459 56.048 -0.047 0.000 1.246 265 H CB -0.123 29.670 29.762 0.053 0.000 1.358 265 H HN 0.090 nan 8.280 nan 0.000 0.488 266 V N 1.146 121.107 119.914 0.080 0.000 2.250 266 V HA -0.332 3.789 4.120 0.002 0.000 0.253 266 V C 2.581 178.609 176.094 -0.110 0.000 1.065 266 V CA 2.116 64.408 62.300 -0.013 0.000 1.039 266 V CB -0.722 31.091 31.823 -0.017 0.000 0.647 266 V HN 0.322 nan 8.190 nan 0.000 0.446 267 L N -0.786 120.315 121.223 -0.203 0.000 2.046 267 L HA -0.214 4.127 4.340 0.002 0.000 0.208 267 L C 2.818 179.541 176.870 -0.245 0.000 1.077 267 L CA 1.522 56.143 54.840 -0.364 0.000 0.747 267 L CB -0.622 41.138 42.059 -0.499 0.000 0.896 267 L HN 0.381 nan 8.230 nan 0.000 0.432 268 Q N -0.333 119.311 119.800 -0.260 0.000 2.096 268 Q HA -0.264 4.077 4.340 0.002 0.000 0.204 268 Q C 2.255 178.206 176.000 -0.082 0.000 0.982 268 Q CA 1.608 57.292 55.803 -0.199 0.000 0.850 268 Q CB -0.353 28.196 28.738 -0.315 0.000 0.901 268 Q HN 0.453 nan 8.270 nan 0.000 0.422 269 R N 0.101 120.559 120.500 -0.069 0.000 2.083 269 R HA -0.133 4.209 4.340 0.002 0.000 0.237 269 R C 2.161 178.457 176.300 -0.007 0.000 1.137 269 R CA 1.914 57.995 56.100 -0.031 0.000 0.951 269 R CB -0.126 30.158 30.300 -0.027 0.000 0.851 269 R HN 0.202 nan 8.270 nan 0.000 0.434 270 T N 1.469 116.019 114.554 -0.007 0.000 2.595 270 T HA -0.184 4.167 4.350 0.002 0.000 0.264 270 T C 1.735 176.507 174.700 0.120 0.000 1.058 270 T CA 1.476 63.613 62.100 0.061 0.000 1.166 270 T CB -0.359 68.561 68.868 0.086 0.000 0.863 270 T HN 0.220 nan 8.240 nan 0.000 0.415 271 I N 1.325 121.998 120.570 0.172 0.000 2.315 271 I HA -0.144 4.027 4.170 0.002 0.000 0.251 271 I C 2.212 178.372 176.117 0.071 0.000 1.125 271 I CA 1.447 62.846 61.300 0.165 0.000 1.392 271 I CB -0.340 37.775 38.000 0.192 0.000 1.065 271 I HN 0.134 nan 8.210 nan 0.000 0.424 272 K N -0.550 119.876 120.400 0.044 0.000 1.973 272 K HA -0.242 4.080 4.320 0.002 0.000 0.212 272 K C 2.431 179.046 176.600 0.024 0.000 1.047 272 K CA 2.056 58.358 56.287 0.025 0.000 0.937 272 K CB -0.777 31.730 32.500 0.012 0.000 0.721 272 K HN 0.509 nan 8.250 nan 0.000 0.440 273 C N 0.709 120.024 119.300 0.025 0.000 2.413 273 C HA -0.085 4.376 4.460 0.002 0.000 0.276 273 C C 2.775 177.780 174.990 0.025 0.000 1.248 273 C CA 1.064 60.095 59.018 0.022 0.000 1.742 273 C CB -1.131 26.622 27.740 0.022 0.000 2.017 273 C HN 0.634 nan 8.230 nan 0.000 0.481 274 A N 0.215 123.057 122.820 0.037 0.000 1.873 274 A HA -0.257 4.064 4.320 0.002 0.000 0.218 274 A C 2.231 179.820 177.584 0.008 0.000 1.193 274 A CA 2.095 54.148 52.037 0.027 0.000 0.629 274 A CB -0.713 18.310 19.000 0.039 0.000 0.826 274 A HN 0.744 nan 8.150 nan 0.000 0.447 275 K N -0.576 119.829 120.400 0.008 0.000 2.280 275 K HA -0.019 4.303 4.320 0.002 0.000 0.202 275 K C 2.165 178.766 176.600 0.001 0.000 1.047 275 K CA 0.817 57.104 56.287 -0.001 0.000 0.942 275 K CB -0.250 32.251 32.500 0.002 0.000 0.739 275 K HN 0.498 nan 8.250 nan 0.000 0.457 276 A N 1.774 124.598 122.820 0.006 0.000 1.897 276 A HA -0.139 4.183 4.320 0.002 0.000 0.215 276 A C 1.752 179.338 177.584 0.004 0.000 1.181 276 A CA 1.223 53.264 52.037 0.006 0.000 0.620 276 A CB -0.116 18.889 19.000 0.009 0.000 0.821 276 A HN 0.169 nan 8.150 nan 0.000 0.443 277 K N 0.514 120.917 120.400 0.006 0.000 2.288 277 K HA -0.050 4.271 4.320 0.002 0.000 0.201 277 K C 2.082 178.682 176.600 -0.001 0.000 1.048 277 K CA 1.320 57.609 56.287 0.005 0.000 0.956 277 K CB -0.050 32.456 32.500 0.009 0.000 0.746 277 K HN 0.642 nan 8.250 nan 0.000 0.461 278 S N -0.213 115.484 115.700 -0.006 0.000 2.456 278 S HA 0.188 4.660 4.470 0.002 0.000 0.224 278 S C 1.000 175.594 174.600 -0.011 0.000 1.035 278 S CA 0.130 58.322 58.200 -0.013 0.000 0.940 278 S CB 0.087 63.273 63.200 -0.023 0.000 0.799 278 S HN 0.376 nan 8.310 nan 0.000 0.508 279 G N 1.543 110.339 108.800 -0.008 0.000 2.699 279 G HA2 -0.062 3.900 3.960 0.002 0.000 0.686 279 G HA3 -0.062 3.900 3.960 0.002 0.000 0.686 279 G C -1.008 173.888 174.900 -0.008 0.000 1.301 279 G CA -0.625 44.472 45.100 -0.006 0.000 0.816 279 G HN 0.598 nan 8.290 nan 0.000 0.595 280 E N 0.126 120.323 120.200 -0.006 0.000 2.413 280 E HA 0.415 4.767 4.350 0.002 0.000 0.263 280 E C 1.342 177.937 176.600 -0.009 0.000 1.015 280 E CA 0.191 56.588 56.400 -0.006 0.000 0.916 280 E CB 0.478 30.176 29.700 -0.003 0.000 0.947 280 E HN 2.349 nan 8.360 nan 0.000 0.440 281 G N 1.325 110.119 108.800 -0.011 0.000 2.258 281 G HA2 -0.262 3.699 3.960 0.002 0.000 0.274 281 G HA3 -0.262 3.699 3.960 0.002 0.000 0.274 281 G C -0.113 174.777 174.900 -0.017 0.000 1.021 281 G CA 0.403 45.495 45.100 -0.013 0.000 0.798 281 G HN 0.362 nan 8.290 nan 0.000 0.507 282 V N -0.348 119.555 119.914 -0.020 0.000 2.760 282 V HA 0.551 4.673 4.120 0.002 0.000 0.309 282 V C -0.144 175.930 176.094 -0.033 0.000 1.077 282 V CA -1.569 60.717 62.300 -0.024 0.000 0.910 282 V CB 2.134 33.946 31.823 -0.020 0.000 1.008 282 V HN 0.142 nan 8.190 nan 0.000 0.424 283 K N 3.676 124.051 120.400 -0.041 0.000 2.227 283 K HA 0.473 4.794 4.320 0.002 0.000 0.280 283 K C -2.568 173.992 176.600 -0.067 0.000 1.041 283 K CA -2.069 54.183 56.287 -0.058 0.000 0.905 283 K CB 1.575 34.035 32.500 -0.067 0.000 1.068 283 K HN 0.375 nan 8.250 nan 0.000 0.470 284 P HA -0.049 nan 4.420 nan 0.000 0.264 284 P C -0.247 176.988 177.300 -0.107 0.000 1.183 284 P CA 0.218 63.270 63.100 -0.081 0.000 0.763 284 P CB 0.488 32.136 31.700 -0.088 0.000 0.807 285 S N 4.283 119.925 115.700 -0.097 0.000 2.652 285 S HA 0.340 4.811 4.470 0.002 0.000 0.270 285 S C -1.465 173.022 174.600 -0.189 0.000 1.243 285 S CA -1.142 56.980 58.200 -0.130 0.000 0.999 285 S CB 0.583 63.723 63.200 -0.101 0.000 0.973 285 S HN 0.296 nan 8.310 nan 0.000 0.544 286 P HA -0.181 nan 4.420 nan 0.000 0.216 286 P C 1.439 178.467 177.300 -0.452 0.000 1.150 286 P CA 1.979 64.827 63.100 -0.419 0.000 0.843 286 P CB -0.341 30.954 31.700 -0.675 0.000 0.787 287 A N 0.397 122.959 122.820 -0.429 0.000 1.902 287 A HA -0.198 4.123 4.320 0.002 0.000 0.217 287 A C 2.215 179.819 177.584 0.032 0.000 1.181 287 A CA 1.446 53.464 52.037 -0.032 0.000 0.623 287 A CB -1.298 17.781 19.000 0.132 0.000 0.818 287 A HN 0.267 nan 8.150 nan 0.000 0.443 288 Q N -0.778 119.009 119.800 -0.021 0.000 2.444 288 Q HA 0.221 4.563 4.340 0.002 0.000 0.206 288 Q C 1.059 177.071 176.000 0.020 0.000 0.948 288 Q CA 0.276 56.084 55.803 0.008 0.000 0.946 288 Q CB -0.001 28.729 28.738 -0.014 0.000 1.027 288 Q HN 0.609 nan 8.270 nan 0.000 0.513 289 L N 0.457 121.684 121.223 0.006 0.000 2.640 289 L HA 0.123 4.464 4.340 0.002 0.000 0.230 289 L C 0.354 177.338 176.870 0.189 0.000 1.123 289 L CA -0.217 54.655 54.840 0.053 0.000 0.900 289 L CB 0.381 42.381 42.059 -0.099 0.000 1.146 289 L HN 0.098 nan 8.230 nan 0.000 0.484 290 E N 1.602 121.912 120.200 0.182 0.000 2.481 290 E HA 0.038 4.389 4.350 0.002 0.000 0.263 290 E C -0.036 176.696 176.600 0.221 0.000 0.992 290 E CA 0.276 56.825 56.400 0.249 0.000 0.938 290 E CB 0.839 30.692 29.700 0.255 0.000 0.933 290 E HN 0.210 nan 8.360 nan 0.000 0.453 291 L N 3.396 124.752 121.223 0.221 0.000 2.453 291 L HA 0.061 4.402 4.340 0.002 0.000 0.272 291 L C 1.263 178.092 176.870 -0.068 0.000 1.182 291 L CA 0.265 55.151 54.840 0.077 0.000 0.858 291 L CB 0.190 42.276 42.059 0.046 0.000 1.120 291 L HN 0.168 nan 8.230 nan 0.000 0.474 292 R N 3.106 123.549 120.500 -0.096 0.000 3.657 292 R HA 0.076 4.418 4.340 0.002 0.000 0.220 292 R C 0.564 176.716 176.300 -0.247 0.000 1.548 292 R CA -0.413 55.594 56.100 -0.154 0.000 1.465 292 R CB 0.389 30.649 30.300 -0.067 0.000 1.330 292 R HN 0.649 nan 8.270 nan 0.000 0.707 293 M N 1.376 120.667 119.600 -0.514 0.000 2.218 293 M HA -0.177 4.304 4.480 0.002 0.000 0.262 293 M C 1.926 178.008 176.300 -0.363 0.000 1.081 293 M CA 1.925 56.923 55.300 -0.504 0.000 1.100 293 M CB -0.430 31.570 32.600 -1.000 0.000 1.258 293 M HN 0.218 nan 8.290 nan 0.000 0.438 294 V N 0.479 120.049 119.914 -0.573 0.000 2.280 294 V HA -0.394 3.727 4.120 0.002 0.000 0.258 294 V C 2.282 178.314 176.094 -0.103 0.000 1.081 294 V CA 2.450 64.516 62.300 -0.390 0.000 1.070 294 V CB -1.580 30.057 31.823 -0.309 0.000 0.666 294 V HN 0.583 nan 8.190 nan 0.000 0.450 295 Q N 0.372 120.109 119.800 -0.106 0.000 2.226 295 Q HA -0.093 4.249 4.340 0.002 0.000 0.204 295 Q C 2.109 178.109 176.000 -0.001 0.000 0.975 295 Q CA 1.659 57.438 55.803 -0.040 0.000 0.866 295 Q CB -0.401 28.308 28.738 -0.048 0.000 0.915 295 Q HN 0.700 nan 8.270 nan 0.000 0.440 296 S N -0.120 115.584 115.700 0.006 0.000 2.597 296 S HA 0.101 4.572 4.470 0.002 0.000 0.224 296 S C 1.204 175.879 174.600 0.124 0.000 0.955 296 S CA -0.296 57.936 58.200 0.053 0.000 0.933 296 S CB 0.182 63.407 63.200 0.041 0.000 0.788 296 S HN 0.286 nan 8.310 nan 0.000 0.488 297 K N 2.480 122.989 120.400 0.182 0.000 2.032 297 K HA -0.234 4.087 4.320 0.002 0.000 0.218 297 K C 1.635 178.309 176.600 0.124 0.000 1.054 297 K CA 1.425 57.859 56.287 0.244 0.000 0.941 297 K CB -0.049 32.618 32.500 0.278 0.000 0.720 297 K HN 0.036 nan 8.250 nan 0.000 0.449 298 K N 0.829 121.284 120.400 0.093 0.000 2.063 298 K HA -0.147 4.175 4.320 0.002 0.000 0.208 298 K C 1.813 178.466 176.600 0.088 0.000 1.048 298 K CA 1.570 57.900 56.287 0.071 0.000 0.928 298 K CB -0.471 32.057 32.500 0.047 0.000 0.713 298 K HN 0.345 nan 8.250 nan 0.000 0.442 299 D N 0.718 121.174 120.400 0.094 0.000 2.144 299 D HA -0.071 4.570 4.640 0.002 0.000 0.199 299 D C 2.011 178.430 176.300 0.198 0.000 0.984 299 D CA 0.682 54.765 54.000 0.138 0.000 0.834 299 D CB -0.134 40.751 40.800 0.142 0.000 0.955 299 D HN 0.186 nan 8.370 nan 0.000 0.465 300 I N 0.919 121.592 120.570 0.172 0.000 2.252 300 I HA -0.199 3.972 4.170 0.002 0.000 0.245 300 I C 2.111 178.355 176.117 0.211 0.000 1.102 300 I CA 0.994 62.405 61.300 0.185 0.000 1.385 300 I CB -0.167 37.909 38.000 0.127 0.000 1.064 300 I HN -0.026 nan 8.210 nan 0.000 0.414 301 E N 0.035 120.323 120.200 0.147 0.000 2.153 301 E HA -0.078 4.273 4.350 0.002 0.000 0.194 301 E C 0.317 177.064 176.600 0.244 0.000 0.988 301 E CA 0.814 57.300 56.400 0.143 0.000 0.811 301 E CB 0.122 29.867 29.700 0.074 0.000 0.746 301 E HN 0.202 nan 8.360 nan 0.000 0.466 302 S N 0.852 116.684 115.700 0.220 0.000 2.592 302 S HA 0.142 4.613 4.470 0.002 0.000 0.151 302 S C -2.670 172.020 174.600 0.151 0.000 1.280 302 S CA -0.897 57.415 58.200 0.186 0.000 1.187 302 S CB 1.308 64.580 63.200 0.121 0.000 1.471 302 S HN 0.060 nan 8.310 nan 0.000 0.409 303 P HA 0.293 nan 4.420 nan 0.000 0.282 303 P C -0.296 177.097 177.300 0.155 0.000 1.262 303 P CA -0.198 63.033 63.100 0.218 0.000 0.773 303 P CB 0.782 32.589 31.700 0.177 0.000 0.879 304 E N 2.846 123.223 120.200 0.295 0.000 2.373 304 E HA 0.165 4.516 4.350 0.002 0.000 0.267 304 E C -0.448 176.229 176.600 0.128 0.000 1.032 304 E CA -0.331 56.175 56.400 0.176 0.000 0.889 304 E CB -0.007 29.790 29.700 0.161 0.000 0.984 304 E HN 0.239 nan 8.360 nan 0.000 0.425 305 I N 5.338 125.914 120.570 0.009 0.000 2.421 305 I HA -0.006 4.165 4.170 0.002 0.000 0.291 305 I C 0.953 177.043 176.117 -0.045 0.000 1.089 305 I CA 0.262 61.530 61.300 -0.053 0.000 1.354 305 I CB 0.622 38.574 38.000 -0.080 0.000 1.413 305 I HN 0.502 nan 8.210 nan 0.000 0.513 306 V N 4.937 124.793 119.914 -0.098 0.000 3.528 306 V HA 0.337 4.459 4.120 0.002 0.000 0.294 306 V C 0.241 176.236 176.094 -0.166 0.000 1.404 306 V CA -0.037 62.184 62.300 -0.132 0.000 1.065 306 V CB 0.112 31.809 31.823 -0.209 0.000 0.904 306 V HN 0.429 nan 8.190 nan 0.000 0.435 307 V N -1.833 118.003 119.914 -0.129 0.000 2.577 307 V HA 0.630 4.751 4.120 0.002 0.000 0.303 307 V C -0.938 175.119 176.094 -0.062 0.000 1.042 307 V CA -0.513 61.735 62.300 -0.087 0.000 0.872 307 V CB 1.800 33.584 31.823 -0.065 0.000 0.998 307 V HN 0.293 nan 8.190 nan 0.000 0.423 308 Q N 3.049 122.822 119.800 -0.046 0.000 2.347 308 Q HA 0.661 5.002 4.340 0.002 0.000 0.262 308 Q C 0.070 176.054 176.000 -0.028 0.000 0.980 308 Q CA -0.385 55.393 55.803 -0.042 0.000 0.867 308 Q CB 1.985 30.699 28.738 -0.041 0.000 1.242 308 Q HN 1.144 nan 8.270 nan 0.000 0.453 309 A N 2.681 125.485 122.820 -0.026 0.000 2.440 309 A HA 0.328 4.650 4.320 0.002 0.000 0.251 309 A C 0.263 177.838 177.584 -0.015 0.000 1.089 309 A CA -0.198 51.831 52.037 -0.013 0.000 0.779 309 A CB 0.149 19.144 19.000 -0.008 0.000 1.022 309 A HN 0.673 nan 8.150 nan 0.000 0.492 310 T N 0.247 114.795 114.554 -0.010 0.000 2.799 310 T HA 0.501 4.853 4.350 0.002 0.000 0.286 310 T C -0.237 174.459 174.700 -0.007 0.000 0.973 310 T CA -0.689 61.403 62.100 -0.012 0.000 1.035 310 T CB 1.022 69.881 68.868 -0.014 0.000 0.932 310 T HN 0.441 nan 8.240 nan 0.000 0.469 311 V N 5.461 125.370 119.914 -0.008 0.000 2.353 311 V HA 0.236 4.357 4.120 0.002 0.000 0.264 311 V C 0.725 176.817 176.094 -0.003 0.000 1.049 311 V CA -0.676 61.622 62.300 -0.004 0.000 0.896 311 V CB -0.502 31.318 31.823 -0.006 0.000 1.025 311 V HN 0.798 nan 8.190 nan 0.000 0.475 312 L N 0.000 121.224 121.223 0.001 0.000 2.949 312 L HA 0.000 4.341 4.340 0.002 0.000 0.249 312 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 312 L CB 0.000 42.061 42.059 0.003 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502