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_B 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 0.000 176.194 176.300 -0.177 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.177 0.000 0.988 1 M CB 0.000 32.411 32.600 -0.315 0.000 1.302 2 E N 1.122 121.258 120.200 -0.108 0.000 2.479 2 E HA 0.241 4.609 4.350 0.030 0.000 0.193 2 E C -0.707 175.844 176.600 -0.082 0.000 1.049 2 E CA 0.481 56.830 56.400 -0.086 0.000 0.870 2 E CB 0.319 29.990 29.700 -0.047 0.000 0.944 2 E HN 0.833 nan 8.360 nan 0.000 0.492 3 E N 0.245 120.388 120.200 -0.096 0.000 2.254 3 E HA 0.229 4.597 4.350 0.030 0.000 0.261 3 E C -0.317 176.222 176.600 -0.102 0.000 1.051 3 E CA -0.607 55.755 56.400 -0.064 0.000 0.902 3 E CB 0.618 30.313 29.700 -0.008 0.000 1.168 3 E HN -0.101 nan 8.360 nan 0.000 0.423 4 E N 0.854 121.019 120.200 -0.059 0.000 1.893 4 E HA 0.150 4.518 4.350 0.030 0.000 0.269 4 E C -1.076 175.502 176.600 -0.037 0.000 1.129 4 E CA -0.151 56.214 56.400 -0.059 0.000 0.904 4 E CB 0.298 29.979 29.700 -0.032 0.000 1.077 4 E HN 0.335 nan 8.360 nan 0.000 0.407 5 C N 3.441 122.686 119.300 -0.092 0.000 2.281 5 C HA 0.376 4.854 4.460 0.030 0.000 0.323 5 C C 0.675 175.749 174.990 0.141 0.000 1.270 5 C CA -0.701 58.329 59.018 0.020 0.000 1.559 5 C CB 0.272 27.916 27.740 -0.160 0.000 2.239 5 C HN 0.564 nan 8.230 nan 0.000 0.488 6 R N 2.853 123.476 120.500 0.204 0.000 2.407 6 R HA 0.768 5.126 4.340 0.030 0.000 0.303 6 R C -1.435 175.096 176.300 0.385 0.000 0.981 6 R CA -0.264 55.982 56.100 0.244 0.000 0.905 6 R CB 1.060 31.447 30.300 0.145 0.000 1.099 6 R HN 0.568 nan 8.270 nan 0.000 0.459 7 V N 5.750 125.867 119.914 0.338 0.000 2.483 7 V HA 0.279 4.417 4.120 0.030 0.000 0.297 7 V C -0.758 175.415 176.094 0.131 0.000 1.027 7 V CA -0.934 61.513 62.300 0.245 0.000 0.855 7 V CB 1.489 33.349 31.823 0.062 0.000 0.995 7 V HN 0.620 nan 8.190 nan 0.000 0.424 8 L N 4.627 125.792 121.223 -0.097 0.000 2.315 8 L HA 0.555 4.913 4.340 0.030 0.000 0.278 8 L C 0.354 177.111 176.870 -0.188 0.000 1.088 8 L CA 0.605 55.204 54.840 -0.402 0.000 0.899 8 L CB 0.977 42.344 42.059 -1.154 0.000 1.277 8 L HN 0.679 nan 8.230 nan 0.000 0.431 9 S N 5.862 121.520 115.700 -0.070 0.000 2.475 9 S HA 0.593 5.082 4.470 0.030 0.000 0.281 9 S C -0.216 174.390 174.600 0.009 0.000 1.198 9 S CA -0.591 57.600 58.200 -0.015 0.000 1.063 9 S CB 0.183 63.390 63.200 0.011 0.000 0.972 9 S HN 0.549 nan 8.310 nan 0.000 0.486 10 I N 5.544 126.137 120.570 0.038 0.000 2.405 10 I HA 0.392 4.580 4.170 0.030 0.000 0.280 10 I C -0.114 176.100 176.117 0.161 0.000 1.027 10 I CA -0.344 61.016 61.300 0.101 0.000 1.161 10 I CB 0.871 38.918 38.000 0.079 0.000 1.300 10 I HN 0.676 nan 8.210 nan 0.000 0.463 11 Q N 2.907 122.790 119.800 0.140 0.000 2.814 11 Q HA 0.386 4.744 4.340 0.030 0.000 0.322 11 Q C -0.597 175.443 176.000 0.066 0.000 0.861 11 Q CA -1.065 54.818 55.803 0.134 0.000 0.773 11 Q CB 1.670 30.479 28.738 0.117 0.000 1.423 11 Q HN 0.597 nan 8.270 nan 0.000 0.495 12 S N -0.386 115.333 115.700 0.031 0.000 2.579 12 S HA 0.236 4.724 4.470 0.030 0.000 0.275 12 S C -0.668 173.851 174.600 -0.135 0.000 1.345 12 S CA -0.183 57.932 58.200 -0.142 0.000 1.031 12 S CB 0.420 63.392 63.200 -0.380 0.000 0.892 12 S HN 0.653 nan 8.310 nan 0.000 0.529 13 H N 0.067 118.965 119.070 -0.287 0.000 2.600 13 H HA 0.621 5.195 4.556 0.030 0.000 0.357 13 H C -0.868 174.320 175.328 -0.233 0.000 1.106 13 H CA -0.909 55.016 56.048 -0.204 0.000 1.193 13 H CB 1.623 31.306 29.762 -0.132 0.000 1.594 13 H HN 0.765 nan 8.280 nan 0.000 0.526 14 V N 3.245 122.795 119.914 -0.607 0.000 2.680 14 V HA 0.350 4.488 4.120 0.030 0.000 0.309 14 V C 0.566 176.437 176.094 -0.372 0.000 1.052 14 V CA -0.754 61.358 62.300 -0.314 0.000 0.908 14 V CB 1.022 32.682 31.823 -0.272 0.000 1.001 14 V HN 0.726 nan 8.190 nan 0.000 0.431 15 V N 2.230 122.097 119.914 -0.079 0.000 2.261 15 V HA -0.044 4.094 4.120 0.030 0.000 0.246 15 V C 1.488 177.490 176.094 -0.154 0.000 1.047 15 V CA 2.189 64.473 62.300 -0.027 0.000 1.015 15 V CB -0.469 31.362 31.823 0.013 0.000 0.642 15 V HN 1.012 nan 8.190 nan 0.000 0.446 16 R N -0.245 120.141 120.500 -0.189 0.000 2.532 16 R HA 0.539 4.897 4.340 0.030 0.000 0.295 16 R C -0.066 176.078 176.300 -0.261 0.000 0.968 16 R CA 0.681 56.654 56.100 -0.212 0.000 0.916 16 R CB 1.404 31.601 30.300 -0.172 0.000 1.124 16 R HN 0.523 nan 8.270 nan 0.000 0.463 17 G N 2.191 110.812 108.800 -0.298 0.000 2.603 17 G HA2 -0.202 3.776 3.960 0.030 0.000 0.686 17 G HA3 -0.202 3.776 3.960 0.030 0.000 0.686 17 G C -1.861 172.695 174.900 -0.572 0.000 1.286 17 G CA -0.715 44.247 45.100 -0.231 0.000 0.871 17 G HN 0.512 nan 8.290 nan 0.000 0.568 18 Y N -0.826 119.482 120.300 0.014 0.000 2.376 18 Y HA 0.689 5.257 4.550 0.031 0.000 0.326 18 Y C 0.528 176.433 175.900 0.007 0.000 0.970 18 Y CA -0.632 57.462 58.100 -0.011 0.000 1.248 18 Y CB 1.975 40.432 38.460 -0.004 0.000 1.117 18 Y HN 0.673 nan 8.280 nan 0.000 0.476 19 V N 1.429 121.351 119.914 0.014 0.000 3.236 19 V HA 0.703 4.841 4.120 0.030 0.000 0.287 19 V C 0.275 176.315 176.094 -0.090 0.000 1.491 19 V CA -0.227 62.057 62.300 -0.026 0.000 1.037 19 V CB 1.787 33.578 31.823 -0.053 0.000 1.160 19 V HN 0.952 nan 8.190 nan 0.000 0.453 20 G N 3.477 112.233 108.800 -0.074 0.000 2.564 20 G HA2 -0.359 3.619 3.960 0.030 0.000 0.273 20 G HA3 -0.359 3.619 3.960 0.030 0.000 0.273 20 G C 0.741 175.634 174.900 -0.011 0.000 1.242 20 G CA 1.179 46.243 45.100 -0.059 0.000 0.951 20 G HN 1.006 nan 8.290 nan 0.000 0.564 21 N N 0.011 118.708 118.700 -0.005 0.000 2.272 21 N HA -0.093 4.665 4.740 0.030 0.000 0.185 21 N C 2.461 177.989 175.510 0.030 0.000 1.014 21 N CA 1.158 54.230 53.050 0.036 0.000 0.870 21 N CB -0.101 38.429 38.487 0.073 0.000 0.975 21 N HN 0.372 nan 8.380 nan 0.000 0.433 22 R N 0.406 120.869 120.500 -0.061 0.000 2.105 22 R HA -0.057 4.301 4.340 0.030 0.000 0.239 22 R C 1.760 178.122 176.300 0.103 0.000 1.135 22 R CA 1.212 57.256 56.100 -0.093 0.000 0.967 22 R CB -0.486 29.606 30.300 -0.345 0.000 0.861 22 R HN 0.261 nan 8.270 nan 0.000 0.442 23 A N -0.228 122.662 122.820 0.117 0.000 2.147 23 A HA 0.254 4.593 4.320 0.030 0.000 0.211 23 A C 1.999 179.676 177.584 0.154 0.000 1.160 23 A CA 0.923 53.082 52.037 0.204 0.000 0.781 23 A CB 0.076 19.172 19.000 0.160 0.000 0.842 23 A HN 0.296 nan 8.150 nan 0.000 0.475 24 A N -0.999 121.885 122.820 0.107 0.000 1.956 24 A HA 0.124 4.462 4.320 0.030 0.000 0.212 24 A C 2.156 179.778 177.584 0.063 0.000 1.188 24 A CA 1.677 53.754 52.037 0.066 0.000 0.675 24 A CB -0.752 18.271 19.000 0.038 0.000 0.845 24 A HN 0.330 nan 8.150 nan 0.000 0.455 25 T N -0.312 114.304 114.554 0.103 0.000 2.708 25 T HA -0.117 4.251 4.350 0.030 0.000 0.266 25 T C 1.642 176.425 174.700 0.140 0.000 1.037 25 T CA 1.566 63.730 62.100 0.106 0.000 1.146 25 T CB -0.430 68.514 68.868 0.128 0.000 0.865 25 T HN 0.381 nan 8.240 nan 0.000 0.435 26 F N 3.121 123.105 119.950 0.057 0.000 2.046 26 F HA -0.034 4.513 4.527 0.033 0.000 0.297 26 F C -0.996 174.817 175.800 0.022 0.000 1.123 26 F CA 0.893 58.925 58.000 0.053 0.000 1.199 26 F CB -1.381 37.666 39.000 0.079 0.000 0.972 26 F HN 0.126 nan 8.300 nan 0.000 0.474 27 P HA -0.239 nan 4.420 nan 0.000 0.213 27 P C 2.197 179.402 177.300 -0.157 0.000 1.176 27 P CA 2.212 65.268 63.100 -0.073 0.000 0.919 27 P CB -0.204 31.499 31.700 0.005 0.000 0.791 28 L N -1.165 119.976 121.223 -0.138 0.000 2.043 28 L HA -0.283 4.075 4.340 0.030 0.000 0.212 28 L C 2.676 179.524 176.870 -0.037 0.000 1.075 28 L CA 1.789 56.540 54.840 -0.149 0.000 0.752 28 L CB -1.027 40.919 42.059 -0.187 0.000 0.891 28 L HN 0.108 nan 8.230 nan 0.000 0.432 29 Q N -0.400 119.348 119.800 -0.088 0.000 1.990 29 Q HA -0.176 4.182 4.340 0.030 0.000 0.200 29 Q C 2.305 178.194 176.000 -0.184 0.000 0.980 29 Q CA 1.827 57.570 55.803 -0.099 0.000 0.832 29 Q CB -0.423 28.257 28.738 -0.095 0.000 0.897 29 Q HN 0.564 nan 8.270 nan 0.000 0.427 30 V N -1.013 118.678 119.914 -0.372 0.000 2.982 30 V HA -0.154 3.984 4.120 0.030 0.000 0.265 30 V C 1.643 177.625 176.094 -0.186 0.000 1.122 30 V CA 1.426 63.517 62.300 -0.348 0.000 1.143 30 V CB -0.546 30.943 31.823 -0.557 0.000 0.726 30 V HN 0.280 nan 8.190 nan 0.000 0.507 31 L N 0.471 121.608 121.223 -0.144 0.000 2.509 31 L HA 0.448 4.806 4.340 0.030 0.000 0.222 31 L C 1.997 178.810 176.870 -0.095 0.000 1.123 31 L CA 0.894 55.676 54.840 -0.096 0.000 0.856 31 L CB 0.013 42.007 42.059 -0.108 0.000 0.985 31 L HN 0.637 nan 8.230 nan 0.000 0.456 32 G N -0.935 107.807 108.800 -0.097 0.000 2.211 32 G HA2 -0.235 3.743 3.960 0.030 0.000 0.201 32 G HA3 -0.235 3.743 3.960 0.030 0.000 0.201 32 G C 0.102 174.829 174.900 -0.288 0.000 0.997 32 G CA -0.635 44.343 45.100 -0.203 0.000 0.652 32 G HN 0.073 nan 8.290 nan 0.000 0.500 33 F N 1.242 121.082 119.950 -0.184 0.000 2.382 33 F HA 0.648 5.192 4.527 0.028 0.000 0.331 33 F C 0.751 176.493 175.800 -0.095 0.000 1.121 33 F CA -0.686 57.215 58.000 -0.164 0.000 1.183 33 F CB 1.129 39.996 39.000 -0.221 0.000 1.207 33 F HN 0.009 nan 8.300 nan 0.000 0.555 34 E N 1.697 121.964 120.200 0.113 0.000 2.115 34 E HA 0.436 4.804 4.350 0.030 0.000 0.282 34 E C -1.377 175.303 176.600 0.134 0.000 0.987 34 E CA -0.331 56.120 56.400 0.085 0.000 0.797 34 E CB 0.714 30.447 29.700 0.055 0.000 1.086 34 E HN 0.335 nan 8.360 nan 0.000 0.397 35 V N 4.085 124.065 119.914 0.110 0.000 2.532 35 V HA 0.391 4.529 4.120 0.030 0.000 0.295 35 V C -0.465 175.704 176.094 0.126 0.000 1.041 35 V CA -0.803 61.564 62.300 0.112 0.000 0.926 35 V CB 1.839 33.706 31.823 0.073 0.000 0.992 35 V HN 0.628 nan 8.190 nan 0.000 0.457 36 D N 2.904 123.391 120.400 0.146 0.000 2.471 36 D HA 0.655 5.313 4.640 0.030 0.000 0.245 36 D C -0.265 176.079 176.300 0.073 0.000 1.116 36 D CA 0.102 54.193 54.000 0.152 0.000 0.853 36 D CB 1.739 42.722 40.800 0.305 0.000 1.123 36 D HN 0.808 nan 8.370 nan 0.000 0.540 37 A N 2.236 125.099 122.820 0.072 0.000 2.288 37 A HA 0.637 4.975 4.320 0.030 0.000 0.320 37 A C -0.548 177.073 177.584 0.061 0.000 1.217 37 A CA -0.575 51.499 52.037 0.060 0.000 0.840 37 A CB 0.884 19.927 19.000 0.073 0.000 1.179 37 A HN 0.376 nan 8.150 nan 0.000 0.504 38 V N 4.038 123.990 119.914 0.064 0.000 2.409 38 V HA 0.277 4.415 4.120 0.030 0.000 0.291 38 V C -0.651 175.505 176.094 0.103 0.000 1.020 38 V CA -0.960 61.395 62.300 0.090 0.000 0.848 38 V CB 1.689 33.580 31.823 0.112 0.000 0.990 38 V HN 0.871 nan 8.190 nan 0.000 0.430 39 N N 2.947 121.690 118.700 0.072 0.000 2.462 39 N HA 0.131 4.889 4.740 0.030 0.000 0.242 39 N C 1.264 176.764 175.510 -0.017 0.000 1.010 39 N CA -0.000 53.071 53.050 0.036 0.000 0.939 39 N CB 1.833 40.319 38.487 -0.001 0.000 1.127 39 N HN 0.782 nan 8.380 nan 0.000 0.509 40 S N 0.730 116.390 115.700 -0.066 0.000 2.442 40 S HA -0.059 4.430 4.470 0.030 0.000 0.236 40 S C 0.959 175.346 174.600 -0.355 0.000 1.007 40 S CA 0.625 58.588 58.200 -0.395 0.000 0.965 40 S CB -0.294 62.658 63.200 -0.413 0.000 0.773 40 S HN 0.434 nan 8.310 nan 0.000 0.504 41 V N -2.487 117.279 119.914 -0.246 0.000 3.204 41 V HA 0.652 4.790 4.120 0.030 0.000 0.298 41 V C -1.541 174.386 176.094 -0.280 0.000 1.328 41 V CA -1.109 61.013 62.300 -0.296 0.000 1.035 41 V CB 1.877 33.300 31.823 -0.667 0.000 1.095 41 V HN 0.212 nan 8.190 nan 0.000 0.442 42 Q N 1.859 121.593 119.800 -0.110 0.000 2.337 42 Q HA 0.651 5.010 4.340 0.030 0.000 0.264 42 Q C -2.209 173.996 176.000 0.341 0.000 1.007 42 Q CA -0.471 55.362 55.803 0.051 0.000 0.727 42 Q CB 1.420 30.189 28.738 0.051 0.000 1.256 42 Q HN 0.727 nan 8.270 nan 0.000 0.467 43 F N 0.111 120.113 119.950 0.086 0.000 2.594 43 F HA 0.350 4.896 4.527 0.031 0.000 0.335 43 F C 1.660 177.481 175.800 0.035 0.000 1.058 43 F CA -1.045 57.014 58.000 0.097 0.000 0.981 43 F CB 1.430 40.479 39.000 0.082 0.000 1.289 43 F HN 0.653 nan 8.300 nan 0.000 0.490 44 S N 0.794 116.639 115.700 0.241 0.000 2.356 44 S HA -0.097 4.391 4.470 0.030 0.000 0.223 44 S C 0.266 174.827 174.600 -0.065 0.000 1.032 44 S CA 1.426 59.658 58.200 0.054 0.000 1.005 44 S CB -0.801 62.401 63.200 0.004 0.000 0.867 44 S HN 0.833 nan 8.310 nan 0.000 0.449 45 N N -0.215 118.437 118.700 -0.080 0.000 3.439 45 N HA 0.416 5.174 4.740 0.030 0.000 0.313 45 N C -1.170 174.266 175.510 -0.122 0.000 1.598 45 N CA -0.861 52.001 53.050 -0.314 0.000 0.830 45 N CB 0.164 38.085 38.487 -0.942 0.000 1.849 45 N HN 0.427 nan 8.380 nan 0.000 0.598 46 H N -2.373 116.621 119.070 -0.127 0.000 2.487 46 H HA 0.359 4.934 4.556 0.030 0.000 0.333 46 H C 0.751 176.064 175.328 -0.026 0.000 1.114 46 H CA -0.084 55.912 56.048 -0.088 0.000 1.310 46 H CB 0.775 30.493 29.762 -0.073 0.000 1.462 46 H HN 0.728 nan 8.280 nan 0.000 0.516 47 T N -0.515 113.978 114.554 -0.102 0.000 3.003 47 T HA -0.158 4.211 4.350 0.030 0.000 0.270 47 T C 1.984 176.782 174.700 0.163 0.000 1.153 47 T CA 0.897 62.853 62.100 -0.240 0.000 1.089 47 T CB -0.866 67.645 68.868 -0.596 0.000 0.838 47 T HN 0.811 nan 8.240 nan 0.000 0.562 48 G N -0.362 108.752 108.800 0.523 0.000 2.471 48 G HA2 0.057 4.035 3.960 0.030 0.000 0.219 48 G HA3 0.057 4.035 3.960 0.030 0.000 0.219 48 G C 0.251 175.260 174.900 0.182 0.000 1.125 48 G CA -0.231 45.073 45.100 0.341 0.000 0.775 48 G HN 0.596 nan 8.290 nan 0.000 0.548 49 Y N 0.676 120.987 120.300 0.019 0.000 2.379 49 Y HA 0.163 4.731 4.550 0.030 0.000 0.337 49 Y C 2.114 178.045 175.900 0.052 0.000 1.238 49 Y CA -0.028 58.063 58.100 -0.015 0.000 1.405 49 Y CB 1.116 39.541 38.460 -0.058 0.000 1.310 49 Y HN -0.009 nan 8.280 nan 0.000 0.569 50 S N 0.062 115.844 115.700 0.136 0.000 2.365 50 S HA -0.164 4.324 4.470 0.030 0.000 0.225 50 S C 0.097 174.581 174.600 -0.193 0.000 1.039 50 S CA 1.181 59.326 58.200 -0.092 0.000 1.033 50 S CB -0.331 62.736 63.200 -0.222 0.000 0.887 50 S HN 0.549 nan 8.310 nan 0.000 0.447 51 H N -0.787 118.370 119.070 0.144 0.000 2.679 51 H HA 0.457 5.031 4.556 0.030 0.000 0.367 51 H C -0.650 174.757 175.328 0.132 0.000 1.162 51 H CA -0.884 55.192 56.048 0.047 0.000 1.181 51 H CB 1.450 31.194 29.762 -0.030 0.000 1.693 51 H HN 0.480 nan 8.280 nan 0.000 0.538 52 W N 0.817 122.137 121.300 0.033 0.000 3.800 52 W HA 0.477 5.156 4.660 0.031 0.000 0.299 52 W C -2.107 174.312 176.519 -0.166 0.000 1.231 52 W CA -0.833 56.460 57.345 -0.088 0.000 1.232 52 W CB 1.110 30.503 29.460 -0.110 0.000 1.291 52 W HN 0.441 nan 8.180 nan 0.000 0.514 53 K N 1.891 122.241 120.400 -0.082 0.000 2.400 53 K HA 0.873 5.212 4.320 0.030 0.000 0.246 53 K C -0.076 176.520 176.600 -0.007 0.000 0.995 53 K CA -0.765 55.387 56.287 -0.225 0.000 0.840 53 K CB 2.739 35.139 32.500 -0.167 0.000 1.293 53 K HN 0.857 nan 8.250 nan 0.000 0.445 54 G N 0.360 109.155 108.800 -0.008 0.000 2.343 54 G HA2 0.096 4.074 3.960 0.030 0.000 0.289 54 G HA3 0.096 4.074 3.960 0.030 0.000 0.289 54 G C -2.060 172.992 174.900 0.252 0.000 1.295 54 G CA -0.729 44.512 45.100 0.235 0.000 0.869 54 G HN 0.435 nan 8.290 nan 0.000 0.522 55 Q N -0.846 119.185 119.800 0.386 0.000 2.416 55 Q HA 0.831 5.189 4.340 0.030 0.000 0.279 55 Q C -0.957 175.263 176.000 0.368 0.000 1.101 55 Q CA -1.045 54.929 55.803 0.285 0.000 0.830 55 Q CB 2.407 31.235 28.738 0.150 0.000 1.402 55 Q HN 0.850 nan 8.270 nan 0.000 0.445 56 V N 0.654 120.708 119.914 0.233 0.000 3.040 56 V HA 0.492 4.630 4.120 0.030 0.000 0.312 56 V C -0.627 175.485 176.094 0.031 0.000 1.115 56 V CA -0.927 61.460 62.300 0.145 0.000 0.998 56 V CB 1.939 33.874 31.823 0.188 0.000 1.042 56 V HN 0.623 nan 8.190 nan 0.000 0.433 57 L N 2.967 124.134 121.223 -0.094 0.000 2.344 57 L HA 0.602 4.960 4.340 0.030 0.000 0.272 57 L C -0.049 176.820 176.870 -0.003 0.000 1.035 57 L CA 0.017 54.824 54.840 -0.055 0.000 0.807 57 L CB 1.683 43.697 42.059 -0.074 0.000 1.237 57 L HN 0.956 nan 8.230 nan 0.000 0.442 58 N N -1.558 117.223 118.700 0.135 0.000 2.457 58 N HA 0.357 5.115 4.740 0.030 0.000 0.290 58 N C 0.543 176.214 175.510 0.268 0.000 1.232 58 N CA -0.371 52.795 53.050 0.192 0.000 0.852 58 N CB 0.805 39.360 38.487 0.115 0.000 1.313 58 N HN 0.435 nan 8.380 nan 0.000 0.522 59 S N -0.519 115.308 115.700 0.211 0.000 2.399 59 S HA -0.288 4.200 4.470 0.030 0.000 0.235 59 S C 0.791 175.439 174.600 0.079 0.000 1.063 59 S CA 1.775 60.039 58.200 0.106 0.000 1.070 59 S CB -0.668 62.559 63.200 0.045 0.000 0.904 59 S HN 0.681 nan 8.310 nan 0.000 0.456 60 D N 1.497 121.948 120.400 0.085 0.000 2.117 60 D HA -0.047 4.611 4.640 0.030 0.000 0.198 60 D C 2.140 178.491 176.300 0.085 0.000 0.982 60 D CA 1.192 55.233 54.000 0.068 0.000 0.828 60 D CB -0.426 40.408 40.800 0.057 0.000 0.967 60 D HN 0.616 nan 8.370 nan 0.000 0.464 61 E N 0.187 120.455 120.200 0.114 0.000 2.110 61 E HA -0.152 4.216 4.350 0.030 0.000 0.193 61 E C 2.070 178.761 176.600 0.152 0.000 0.988 61 E CA 0.382 56.854 56.400 0.121 0.000 0.804 61 E CB -0.074 29.701 29.700 0.124 0.000 0.745 61 E HN 0.157 nan 8.360 nan 0.000 0.458 62 L N 1.351 122.692 121.223 0.196 0.000 2.109 62 L HA -0.164 4.194 4.340 0.030 0.000 0.207 62 L C 2.437 179.356 176.870 0.081 0.000 1.086 62 L CA 1.734 56.661 54.840 0.145 0.000 0.760 62 L CB -0.479 41.542 42.059 -0.064 0.000 0.910 62 L HN -0.031 nan 8.230 nan 0.000 0.437 63 Q N 0.164 120.002 119.800 0.063 0.000 2.030 63 Q HA -0.264 4.094 4.340 0.030 0.000 0.204 63 Q C 2.178 178.238 176.000 0.100 0.000 0.986 63 Q CA 2.302 58.155 55.803 0.083 0.000 0.843 63 Q CB -0.329 28.442 28.738 0.055 0.000 0.904 63 Q HN 0.624 nan 8.270 nan 0.000 0.420 64 E N -0.435 119.810 120.200 0.075 0.000 2.068 64 E HA -0.256 4.113 4.350 0.030 0.000 0.207 64 E C 1.968 178.601 176.600 0.056 0.000 1.032 64 E CA 1.860 58.293 56.400 0.055 0.000 0.839 64 E CB -0.324 29.408 29.700 0.053 0.000 0.758 64 E HN 0.411 nan 8.360 nan 0.000 0.457 65 L N -0.406 120.865 121.223 0.080 0.000 1.989 65 L HA -0.241 4.117 4.340 0.030 0.000 0.211 65 L C 2.599 179.521 176.870 0.087 0.000 1.071 65 L CA 1.547 56.436 54.840 0.081 0.000 0.749 65 L CB -0.724 41.399 42.059 0.107 0.000 0.890 65 L HN 0.270 nan 8.230 nan 0.000 0.431 66 Y N 1.317 121.617 120.300 0.001 0.000 2.128 66 Y HA -0.305 4.263 4.550 0.030 0.000 0.284 66 Y C 2.354 178.254 175.900 0.001 0.000 1.154 66 Y CA 1.776 59.874 58.100 -0.003 0.000 1.149 66 Y CB -0.409 38.031 38.460 -0.032 0.000 0.976 66 Y HN 0.238 nan 8.280 nan 0.000 0.505 67 D N -0.618 119.759 120.400 -0.038 0.000 2.123 67 D HA -0.170 4.489 4.640 0.030 0.000 0.196 67 D C 2.406 178.623 176.300 -0.139 0.000 0.992 67 D CA 1.547 55.486 54.000 -0.101 0.000 0.833 67 D CB -0.982 39.807 40.800 -0.017 0.000 0.954 67 D HN 0.506 nan 8.370 nan 0.000 0.455 68 G N 0.857 109.607 108.800 -0.083 0.000 2.514 68 G HA2 -0.260 3.718 3.960 0.030 0.000 0.217 68 G HA3 -0.260 3.718 3.960 0.030 0.000 0.217 68 G C 1.744 176.569 174.900 -0.125 0.000 1.198 68 G CA 0.847 45.899 45.100 -0.080 0.000 0.780 68 G HN 0.288 nan 8.290 nan 0.000 0.565 69 L N 0.016 121.157 121.223 -0.137 0.000 2.042 69 L HA -0.077 4.282 4.340 0.030 0.000 0.210 69 L C 2.767 179.493 176.870 -0.241 0.000 1.076 69 L CA 1.515 56.267 54.840 -0.147 0.000 0.749 69 L CB -0.429 41.572 42.059 -0.096 0.000 0.893 69 L HN 0.158 nan 8.230 nan 0.000 0.432 70 K N 1.120 121.293 120.400 -0.379 0.000 1.987 70 K HA -0.191 4.147 4.320 0.030 0.000 0.216 70 K C 1.983 178.416 176.600 -0.278 0.000 1.051 70 K CA 1.805 57.879 56.287 -0.355 0.000 0.942 70 K CB -0.820 31.447 32.500 -0.389 0.000 0.722 70 K HN 0.117 nan 8.250 nan 0.000 0.444 71 L N 0.838 121.905 121.223 -0.261 0.000 2.103 71 L HA -0.272 4.086 4.340 0.030 0.000 0.215 71 L C 1.805 178.365 176.870 -0.517 0.000 1.080 71 L CA 1.551 56.207 54.840 -0.306 0.000 0.764 71 L CB -0.533 41.412 42.059 -0.189 0.000 0.890 71 L HN 0.334 nan 8.230 nan 0.000 0.435 72 N N -1.593 116.875 118.700 -0.387 0.000 2.336 72 N HA -0.053 4.705 4.740 0.030 0.000 0.189 72 N C -0.173 175.164 175.510 -0.289 0.000 1.113 72 N CA 0.244 53.087 53.050 -0.344 0.000 0.858 72 N CB 0.163 38.560 38.487 -0.150 0.000 0.970 72 N HN 0.370 nan 8.380 nan 0.000 0.471 73 H N -1.369 117.654 119.070 -0.079 0.000 2.886 73 H HA -0.074 4.500 4.556 0.030 0.000 0.294 73 H C 0.543 175.818 175.328 -0.088 0.000 1.246 73 H CA 0.727 56.729 56.048 -0.078 0.000 1.142 73 H CB -2.032 27.695 29.762 -0.058 0.000 1.358 73 H HN 0.134 nan 8.280 nan 0.000 0.406 74 V N -1.570 118.326 119.914 -0.029 0.000 3.176 74 V HA 0.124 4.263 4.120 0.030 0.000 0.332 74 V C 1.153 177.167 176.094 -0.134 0.000 1.414 74 V CA 0.089 62.346 62.300 -0.073 0.000 1.133 74 V CB 0.678 32.468 31.823 -0.055 0.000 1.088 74 V HN 0.412 nan 8.190 nan 0.000 0.473 75 N N 1.810 120.455 118.700 -0.091 0.000 3.245 75 N HA 0.197 4.956 4.740 0.030 0.000 0.296 75 N C -0.391 175.073 175.510 -0.077 0.000 1.254 75 N CA 0.006 53.059 53.050 0.005 0.000 1.190 75 N CB 0.400 38.863 38.487 -0.041 0.000 1.460 75 N HN 0.736 nan 8.380 nan 0.000 0.538 76 Q N 1.476 120.988 119.800 -0.480 0.000 2.275 76 Q HA 0.374 4.732 4.340 0.030 0.000 0.266 76 Q C -1.373 174.172 176.000 -0.759 0.000 1.002 76 Q CA -0.544 55.031 55.803 -0.380 0.000 0.761 76 Q CB 1.541 30.148 28.738 -0.218 0.000 1.255 76 Q HN 0.387 nan 8.270 nan 0.000 0.446 77 Y N -0.119 120.211 120.300 0.051 0.000 2.659 77 Y HA 0.381 4.949 4.550 0.029 0.000 0.333 77 Y C 0.693 176.620 175.900 0.045 0.000 1.064 77 Y CA -0.817 57.320 58.100 0.062 0.000 1.141 77 Y CB 1.523 40.025 38.460 0.070 0.000 1.316 77 Y HN 0.520 nan 8.280 nan 0.000 0.509 78 D N -1.141 119.406 120.400 0.245 0.000 2.469 78 D HA 0.095 4.753 4.640 0.030 0.000 0.240 78 D C -0.783 175.464 176.300 -0.088 0.000 1.087 78 D CA 0.883 54.937 54.000 0.090 0.000 0.876 78 D CB 0.831 41.739 40.800 0.180 0.000 1.160 78 D HN 0.327 nan 8.370 nan 0.000 0.497 79 Y N -0.370 120.033 120.300 0.172 0.000 2.669 79 Y HA 0.505 5.071 4.550 0.026 0.000 0.335 79 Y C -0.425 175.517 175.900 0.070 0.000 1.116 79 Y CA -0.983 57.187 58.100 0.116 0.000 1.081 79 Y CB 2.138 40.635 38.460 0.062 0.000 1.297 79 Y HN -0.436 nan 8.280 nan 0.000 0.484 80 V N 2.346 122.405 119.914 0.242 0.000 2.711 80 V HA 0.435 4.573 4.120 0.030 0.000 0.304 80 V C -1.711 174.499 176.094 0.195 0.000 1.097 80 V CA -0.596 61.736 62.300 0.053 0.000 0.906 80 V CB 2.163 33.873 31.823 -0.189 0.000 1.015 80 V HN 0.486 nan 8.190 nan 0.000 0.427 81 L N 5.260 126.546 121.223 0.105 0.000 2.381 81 L HA 0.947 5.305 4.340 0.030 0.000 0.274 81 L C -0.084 176.878 176.870 0.153 0.000 0.988 81 L CA 0.234 55.169 54.840 0.158 0.000 0.824 81 L CB 2.159 44.250 42.059 0.053 0.000 1.263 81 L HN 0.902 nan 8.230 nan 0.000 0.410 82 T N 1.255 115.966 114.554 0.262 0.000 2.900 82 T HA 0.958 5.326 4.350 0.030 0.000 0.295 82 T C -0.200 174.647 174.700 0.246 0.000 1.044 82 T CA -0.054 62.190 62.100 0.240 0.000 0.995 82 T CB 1.852 70.894 68.868 0.291 0.000 1.072 82 T HN 0.840 nan 8.240 nan 0.000 0.473 83 G N 0.487 109.430 108.800 0.238 0.000 3.265 83 G HA2 0.427 4.405 3.960 0.030 0.000 0.171 83 G HA3 0.427 4.405 3.960 0.030 0.000 0.171 83 G C -1.121 173.954 174.900 0.292 0.000 1.110 83 G CA -0.960 44.289 45.100 0.248 0.000 0.855 83 G HN 0.803 nan 8.290 nan 0.000 0.658 84 Y N 2.137 122.516 120.300 0.132 0.000 2.916 84 Y HA 0.315 4.883 4.550 0.030 0.000 0.344 84 Y C -0.023 175.923 175.900 0.075 0.000 1.282 84 Y CA 1.333 59.495 58.100 0.104 0.000 1.604 84 Y CB 0.060 38.523 38.460 0.006 0.000 1.207 84 Y HN 0.342 nan 8.280 nan 0.000 0.561 85 T N 7.020 121.421 114.554 -0.255 0.000 2.889 85 T HA 0.399 4.767 4.350 0.030 0.000 0.315 85 T C 0.178 174.709 174.700 -0.282 0.000 1.291 85 T CA -1.000 60.996 62.100 -0.174 0.000 1.028 85 T CB 1.820 70.739 68.868 0.084 0.000 1.235 85 T HN 0.615 nan 8.240 nan 0.000 0.491 86 R N 0.115 120.523 120.500 -0.154 0.000 2.509 86 R HA 0.216 4.574 4.340 0.030 0.000 0.297 86 R C -0.444 175.867 176.300 0.019 0.000 0.951 86 R CA -0.301 55.766 56.100 -0.056 0.000 1.103 86 R CB 0.623 30.956 30.300 0.055 0.000 1.283 86 R HN 0.431 nan 8.270 nan 0.000 0.534 87 D N 1.554 121.967 120.400 0.022 0.000 2.414 87 D HA 0.048 4.706 4.640 0.030 0.000 0.232 87 D C 0.616 176.976 176.300 0.101 0.000 1.070 87 D CA -0.130 53.917 54.000 0.078 0.000 0.839 87 D CB 1.513 42.374 40.800 0.102 0.000 1.079 87 D HN -0.078 nan 8.370 nan 0.000 0.521 88 K N 2.149 122.583 120.400 0.057 0.000 2.063 88 K HA -0.145 4.193 4.320 0.030 0.000 0.208 88 K C 1.258 177.869 176.600 0.020 0.000 1.048 88 K CA 1.293 57.591 56.287 0.018 0.000 0.928 88 K CB 0.152 32.661 32.500 0.015 0.000 0.713 88 K HN 0.191 nan 8.250 nan 0.000 0.442 89 S N 0.675 116.407 115.700 0.052 0.000 2.359 89 S HA -0.151 4.337 4.470 0.030 0.000 0.224 89 S C 1.546 176.173 174.600 0.044 0.000 1.035 89 S CA 1.455 59.679 58.200 0.041 0.000 1.018 89 S CB -0.536 62.701 63.200 0.063 0.000 0.876 89 S HN 0.412 nan 8.310 nan 0.000 0.448 90 F N 2.077 122.001 119.950 -0.042 0.000 2.065 90 F HA -0.161 4.384 4.527 0.030 0.000 0.298 90 F C 2.053 177.800 175.800 -0.089 0.000 1.112 90 F CA 1.271 59.241 58.000 -0.050 0.000 1.212 90 F CB -0.632 38.351 39.000 -0.028 0.000 0.975 90 F HN 0.131 nan 8.300 nan 0.000 0.476 91 L N 0.694 121.945 121.223 0.047 0.000 1.990 91 L HA -0.158 4.200 4.340 0.030 0.000 0.213 91 L C 2.526 179.274 176.870 -0.203 0.000 1.072 91 L CA 2.250 57.011 54.840 -0.132 0.000 0.755 91 L CB -1.560 40.351 42.059 -0.247 0.000 0.889 91 L HN 0.205 nan 8.230 nan 0.000 0.432 92 A N -0.558 122.170 122.820 -0.154 0.000 1.859 92 A HA -0.360 3.979 4.320 0.030 0.000 0.217 92 A C 2.467 179.950 177.584 -0.169 0.000 1.198 92 A CA 2.770 54.724 52.037 -0.137 0.000 0.629 92 A CB -0.921 18.025 19.000 -0.090 0.000 0.830 92 A HN 0.651 nan 8.150 nan 0.000 0.446 93 M N -0.318 119.164 119.600 -0.197 0.000 2.106 93 M HA -0.155 4.343 4.480 0.030 0.000 0.259 93 M C 1.884 177.987 176.300 -0.329 0.000 1.068 93 M CA 2.180 57.334 55.300 -0.244 0.000 1.100 93 M CB -0.355 32.087 32.600 -0.263 0.000 1.351 93 M HN 0.175 nan 8.290 nan 0.000 0.404 94 V N 0.011 119.686 119.914 -0.398 0.000 2.282 94 V HA -0.303 3.835 4.120 0.030 0.000 0.249 94 V C 2.380 178.273 176.094 -0.334 0.000 1.057 94 V CA 2.009 64.059 62.300 -0.417 0.000 1.032 94 V CB -0.865 30.740 31.823 -0.364 0.000 0.645 94 V HN 0.485 nan 8.190 nan 0.000 0.447 95 V N 0.324 120.097 119.914 -0.234 0.000 2.233 95 V HA -0.318 3.821 4.120 0.030 0.000 0.247 95 V C 2.289 178.279 176.094 -0.174 0.000 1.050 95 V CA 2.445 64.648 62.300 -0.162 0.000 1.010 95 V CB -0.912 30.856 31.823 -0.092 0.000 0.637 95 V HN 0.555 nan 8.190 nan 0.000 0.444 96 D N 0.075 120.374 120.400 -0.169 0.000 2.133 96 D HA -0.204 4.454 4.640 0.030 0.000 0.192 96 D C 2.015 178.194 176.300 -0.202 0.000 1.001 96 D CA 1.638 55.548 54.000 -0.150 0.000 0.844 96 D CB -0.384 40.335 40.800 -0.136 0.000 0.944 96 D HN 0.409 nan 8.370 nan 0.000 0.447 97 I N 0.375 120.749 120.570 -0.327 0.000 2.127 97 I HA -0.258 3.930 4.170 0.030 0.000 0.241 97 I C 2.380 178.299 176.117 -0.330 0.000 1.075 97 I CA 0.792 61.802 61.300 -0.484 0.000 1.334 97 I CB -0.400 37.155 38.000 -0.741 0.000 1.040 97 I HN -0.052 nan 8.210 nan 0.000 0.405 98 V N 0.663 120.382 119.914 -0.325 0.000 2.282 98 V HA -0.346 3.792 4.120 0.030 0.000 0.249 98 V C 2.468 178.478 176.094 -0.141 0.000 1.057 98 V CA 2.001 64.128 62.300 -0.288 0.000 1.032 98 V CB -0.879 30.708 31.823 -0.394 0.000 0.645 98 V HN 0.496 nan 8.190 nan 0.000 0.447 99 Q N -0.442 119.294 119.800 -0.107 0.000 2.050 99 Q HA -0.274 4.084 4.340 0.030 0.000 0.202 99 Q C 2.414 178.398 176.000 -0.026 0.000 0.980 99 Q CA 1.910 57.685 55.803 -0.047 0.000 0.840 99 Q CB -0.278 28.438 28.738 -0.037 0.000 0.898 99 Q HN 0.744 nan 8.270 nan 0.000 0.424 100 E N 0.759 120.939 120.200 -0.033 0.000 2.130 100 E HA -0.222 4.146 4.350 0.030 0.000 0.196 100 E C 1.925 178.552 176.600 0.045 0.000 0.998 100 E CA 0.913 57.323 56.400 0.017 0.000 0.806 100 E CB -0.028 29.700 29.700 0.047 0.000 0.738 100 E HN 0.323 nan 8.360 nan 0.000 0.459 101 L N 0.284 121.529 121.223 0.038 0.000 2.072 101 L HA -0.127 4.231 4.340 0.030 0.000 0.205 101 L C 2.656 179.554 176.870 0.045 0.000 1.079 101 L CA 1.029 55.914 54.840 0.075 0.000 0.752 101 L CB -0.316 41.799 42.059 0.093 0.000 0.906 101 L HN 0.022 nan 8.230 nan 0.000 0.436 102 K N -0.306 120.105 120.400 0.018 0.000 2.209 102 K HA -0.217 4.122 4.320 0.030 0.000 0.204 102 K C 2.201 178.813 176.600 0.020 0.000 1.048 102 K CA 1.188 57.487 56.287 0.019 0.000 0.940 102 K CB 0.030 32.542 32.500 0.019 0.000 0.729 102 K HN 0.178 nan 8.250 nan 0.000 0.451 103 Q N 0.820 120.632 119.800 0.020 0.000 2.016 103 Q HA -0.135 4.223 4.340 0.030 0.000 0.200 103 Q C 1.938 177.950 176.000 0.020 0.000 0.978 103 Q CA 1.603 57.417 55.803 0.018 0.000 0.833 103 Q CB -0.018 28.732 28.738 0.019 0.000 0.895 103 Q HN 0.312 nan 8.270 nan 0.000 0.427 104 Q N -0.104 119.713 119.800 0.029 0.000 2.084 104 Q HA -0.093 4.265 4.340 0.030 0.000 0.202 104 Q C 0.408 176.419 176.000 0.017 0.000 0.978 104 Q CA 1.060 56.878 55.803 0.025 0.000 0.844 104 Q CB -0.122 28.640 28.738 0.039 0.000 0.898 104 Q HN 0.294 nan 8.270 nan 0.000 0.426 105 N N 0.038 118.751 118.700 0.022 0.000 2.573 105 N HA 0.145 4.903 4.740 0.030 0.000 0.262 105 N C -2.475 173.040 175.510 0.009 0.000 1.029 105 N CA -1.793 51.265 53.050 0.013 0.000 0.882 105 N CB 1.531 40.028 38.487 0.016 0.000 1.204 105 N HN -0.218 nan 8.380 nan 0.000 0.519 106 P HA -0.028 nan 4.420 nan 0.000 0.223 106 P C 0.749 178.048 177.300 -0.003 0.000 1.151 106 P CA 0.784 63.887 63.100 0.004 0.000 0.787 106 P CB 0.222 31.924 31.700 0.004 0.000 0.788 107 R N -0.916 119.577 120.500 -0.011 0.000 2.313 107 R HA 0.139 4.497 4.340 0.030 0.000 0.199 107 R C 0.931 177.193 176.300 -0.063 0.000 0.958 107 R CA -0.249 55.835 56.100 -0.027 0.000 1.047 107 R CB -0.619 29.668 30.300 -0.023 0.000 0.955 107 R HN 0.289 nan 8.270 nan 0.000 0.481 108 L N 1.576 122.770 121.223 -0.048 0.000 2.485 108 L HA 0.067 4.425 4.340 0.030 0.000 0.275 108 L C -0.508 176.309 176.870 -0.090 0.000 1.207 108 L CA 0.029 54.821 54.840 -0.080 0.000 0.855 108 L CB 0.769 42.824 42.059 -0.007 0.000 1.114 108 L HN -0.253 nan 8.230 nan 0.000 0.485 109 V N 5.633 125.430 119.914 -0.195 0.000 2.495 109 V HA 0.257 4.395 4.120 0.030 0.000 0.298 109 V C -0.791 175.389 176.094 0.143 0.000 1.031 109 V CA -0.440 61.819 62.300 -0.067 0.000 0.871 109 V CB 1.426 33.150 31.823 -0.166 0.000 0.988 109 V HN 0.673 nan 8.190 nan 0.000 0.432 110 Y N 4.397 124.721 120.300 0.041 0.000 2.402 110 Y HA 0.632 5.200 4.550 0.029 0.000 0.332 110 Y C -0.541 175.409 175.900 0.084 0.000 0.960 110 Y CA -0.974 57.163 58.100 0.063 0.000 1.228 110 Y CB 1.600 40.077 38.460 0.029 0.000 1.120 110 Y HN 0.435 nan 8.280 nan 0.000 0.491 111 V N 6.842 126.947 119.914 0.319 0.000 2.406 111 V HA 0.107 4.245 4.120 0.030 0.000 0.272 111 V C -0.116 175.953 176.094 -0.042 0.000 1.043 111 V CA -0.512 61.827 62.300 0.066 0.000 0.915 111 V CB 0.835 32.718 31.823 0.100 0.000 0.988 111 V HN 0.902 nan 8.190 nan 0.000 0.466 112 C N 5.010 124.144 119.300 -0.277 0.000 2.319 112 C HA 0.566 5.044 4.460 0.030 0.000 0.323 112 C C -0.360 174.609 174.990 -0.035 0.000 1.277 112 C CA -0.648 58.240 59.018 -0.216 0.000 1.517 112 C CB 0.461 27.887 27.740 -0.524 0.000 2.206 112 C HN 0.907 nan 8.230 nan 0.000 0.486 113 D N 7.320 127.761 120.400 0.070 0.000 2.443 113 D HA 0.357 5.015 4.640 0.030 0.000 0.221 113 D C -1.930 174.379 176.300 0.014 0.000 1.097 113 D CA -1.930 52.105 54.000 0.058 0.000 0.865 113 D CB 1.459 42.322 40.800 0.106 0.000 1.034 113 D HN 0.500 nan 8.370 nan 0.000 0.511 114 P HA 0.005 nan 4.420 nan 0.000 0.235 114 P C -0.209 176.799 177.300 -0.486 0.000 1.765 114 P CA -0.276 62.543 63.100 -0.469 0.000 1.034 114 P CB -0.080 31.397 31.700 -0.371 0.000 1.984 115 V N 3.617 123.366 119.914 -0.276 0.000 2.409 115 V HA 0.036 4.174 4.120 0.030 0.000 0.270 115 V C 1.578 177.564 176.094 -0.180 0.000 1.019 115 V CA 1.027 63.276 62.300 -0.086 0.000 1.066 115 V CB -0.243 31.682 31.823 0.170 0.000 1.021 115 V HN 0.408 nan 8.190 nan 0.000 0.476 116 M N 2.989 122.434 119.600 -0.258 0.000 2.049 116 M HA 0.398 4.896 4.480 0.030 0.000 0.223 116 M C 0.882 176.893 176.300 -0.481 0.000 1.356 116 M CA 0.602 55.743 55.300 -0.263 0.000 1.017 116 M CB 1.294 33.744 32.600 -0.250 0.000 1.639 116 M HN 0.689 nan 8.290 nan 0.000 0.583 117 G N -0.364 108.088 108.800 -0.581 0.000 2.682 117 G HA2 0.503 4.481 3.960 0.030 0.000 0.303 117 G HA3 0.503 4.481 3.960 0.030 0.000 0.303 117 G C -2.346 172.175 174.900 -0.631 0.000 1.341 117 G CA -0.295 44.338 45.100 -0.779 0.000 0.784 117 G HN 0.027 nan 8.290 nan 0.000 0.497 118 D N -0.575 119.512 120.400 -0.523 0.000 2.498 118 D HA 0.453 5.111 4.640 0.030 0.000 0.247 118 D C 0.166 176.161 176.300 -0.509 0.000 1.070 118 D CA -0.420 53.423 54.000 -0.263 0.000 0.842 118 D CB 1.788 42.608 40.800 0.034 0.000 1.361 118 D HN 0.396 nan 8.370 nan 0.000 0.484 119 Q N 1.841 121.485 119.800 -0.259 0.000 3.041 119 Q HA 0.241 4.599 4.340 0.030 0.000 0.372 119 Q C -0.277 175.643 176.000 -0.134 0.000 1.241 119 Q CA -0.640 55.031 55.803 -0.220 0.000 1.010 119 Q CB 0.124 28.853 28.738 -0.014 0.000 1.467 119 Q HN 0.250 nan 8.270 nan 0.000 0.462 120 R N -0.047 120.361 120.500 -0.152 0.000 2.668 120 R HA 0.472 4.830 4.340 0.030 0.000 0.279 120 R C -0.705 175.545 176.300 -0.083 0.000 0.976 120 R CA -0.584 55.462 56.100 -0.089 0.000 0.978 120 R CB 0.508 30.766 30.300 -0.069 0.000 1.133 120 R HN 0.231 nan 8.270 nan 0.000 0.484 121 N N 0.304 118.969 118.700 -0.058 0.000 2.754 121 N HA -0.199 4.559 4.740 0.030 0.000 0.248 121 N C 0.225 175.710 175.510 -0.041 0.000 1.093 121 N CA 1.673 54.695 53.050 -0.047 0.000 0.699 121 N CB -1.070 37.388 38.487 -0.048 0.000 1.016 121 N HN 1.163 nan 8.380 nan 0.000 0.552 122 G N -0.544 108.234 108.800 -0.036 0.000 3.050 122 G HA2 -0.235 3.743 3.960 0.030 0.000 0.234 122 G HA3 -0.235 3.743 3.960 0.030 0.000 0.234 122 G C -0.872 174.013 174.900 -0.026 0.000 1.521 122 G CA -0.046 45.041 45.100 -0.022 0.000 1.090 122 G HN 0.593 nan 8.290 nan 0.000 0.556 123 E N 1.102 121.287 120.200 -0.025 0.000 2.248 123 E HA 0.610 4.978 4.350 0.030 0.000 0.272 123 E C 0.548 177.079 176.600 -0.114 0.000 1.008 123 E CA -0.407 55.983 56.400 -0.016 0.000 0.856 123 E CB 1.878 31.597 29.700 0.031 0.000 1.120 123 E HN 0.934 nan 8.360 nan 0.000 0.397 124 G N 0.415 109.053 108.800 -0.271 0.000 2.795 124 G HA2 0.685 4.663 3.960 0.030 0.000 0.267 124 G HA3 0.685 4.663 3.960 0.030 0.000 0.267 124 G C -1.199 173.379 174.900 -0.536 0.000 1.362 124 G CA -0.489 44.246 45.100 -0.608 0.000 1.048 124 G HN 0.696 nan 8.290 nan 0.000 0.547 125 A N -1.017 121.418 122.820 -0.641 0.000 2.549 125 A HA 0.682 5.020 4.320 0.030 0.000 0.297 125 A C -0.335 177.150 177.584 -0.164 0.000 1.061 125 A CA -0.654 51.264 52.037 -0.197 0.000 0.690 125 A CB 1.226 20.187 19.000 -0.065 0.000 1.287 125 A HN 0.593 nan 8.150 nan 0.000 0.402 126 M N 1.440 121.119 119.600 0.132 0.000 2.243 126 M HA 0.232 4.731 4.480 0.030 0.000 0.341 126 M C -0.177 176.173 176.300 0.082 0.000 1.130 126 M CA 0.288 55.647 55.300 0.098 0.000 1.162 126 M CB 0.287 32.962 32.600 0.124 0.000 1.497 126 M HN 0.772 nan 8.290 nan 0.000 0.456 127 Y N 0.678 121.037 120.300 0.097 0.000 2.720 127 Y HA 0.568 5.136 4.550 0.030 0.000 0.277 127 Y C -0.432 175.522 175.900 0.090 0.000 1.144 127 Y CA -1.285 56.868 58.100 0.088 0.000 1.221 127 Y CB -0.907 37.604 38.460 0.084 0.000 1.163 127 Y HN 0.327 nan 8.280 nan 0.000 0.537 128 V N -3.914 116.132 119.914 0.219 0.000 3.147 128 V HA 0.726 4.864 4.120 0.030 0.000 0.306 128 V C -3.023 173.132 176.094 0.102 0.000 1.209 128 V CA -3.135 59.241 62.300 0.126 0.000 1.023 128 V CB 1.863 33.706 31.823 0.033 0.000 1.059 128 V HN -0.179 nan 8.190 nan 0.000 0.435 129 P HA 0.201 nan 4.420 nan 0.000 0.266 129 P C -0.218 177.126 177.300 0.072 0.000 1.195 129 P CA 0.298 63.447 63.100 0.082 0.000 0.768 129 P CB 0.397 32.142 31.700 0.077 0.000 0.838 130 D N 0.939 121.378 120.400 0.065 0.000 2.182 130 D HA -0.199 4.459 4.640 0.030 0.000 0.201 130 D C 0.960 177.291 176.300 0.052 0.000 0.986 130 D CA 1.393 55.426 54.000 0.055 0.000 0.847 130 D CB -0.624 40.204 40.800 0.046 0.000 0.942 130 D HN 0.541 nan 8.370 nan 0.000 0.467 131 D N 0.314 120.743 120.400 0.049 0.000 2.411 131 D HA -0.151 4.507 4.640 0.030 0.000 0.226 131 D C 1.488 177.816 176.300 0.046 0.000 0.988 131 D CA 0.542 54.567 54.000 0.041 0.000 0.938 131 D CB -0.338 40.483 40.800 0.036 0.000 0.883 131 D HN 0.298 nan 8.370 nan 0.000 0.525 132 L N -0.710 120.558 121.223 0.076 0.000 2.354 132 L HA 0.076 4.434 4.340 0.030 0.000 0.212 132 L C 1.990 178.979 176.870 0.199 0.000 1.091 132 L CA -0.060 54.851 54.840 0.118 0.000 0.828 132 L CB -0.200 41.978 42.059 0.198 0.000 0.973 132 L HN 0.110 nan 8.230 nan 0.000 0.461 133 L N 1.736 123.041 121.223 0.136 0.000 1.990 133 L HA -0.120 4.238 4.340 0.030 0.000 0.213 133 L C -0.389 176.535 176.870 0.091 0.000 1.072 133 L CA 2.357 57.256 54.840 0.099 0.000 0.755 133 L CB -1.711 40.356 42.059 0.013 0.000 0.889 133 L HN 0.075 nan 8.230 nan 0.000 0.432 134 P HA -0.169 nan 4.420 nan 0.000 0.214 134 P C 1.996 179.315 177.300 0.032 0.000 1.163 134 P CA 2.086 65.205 63.100 0.032 0.000 0.889 134 P CB -0.166 31.545 31.700 0.019 0.000 0.790 135 V N -1.026 118.897 119.914 0.014 0.000 2.287 135 V HA -0.256 3.882 4.120 0.030 0.000 0.248 135 V C 2.665 178.736 176.094 -0.039 0.000 1.053 135 V CA 1.880 64.154 62.300 -0.043 0.000 1.027 135 V CB -1.719 30.034 31.823 -0.117 0.000 0.646 135 V HN -0.020 nan 8.190 nan 0.000 0.447 136 Y N -0.160 120.137 120.300 -0.006 0.000 2.181 136 Y HA -0.187 4.380 4.550 0.030 0.000 0.288 136 Y C 2.863 178.751 175.900 -0.020 0.000 1.146 136 Y CA 1.848 59.943 58.100 -0.009 0.000 1.164 136 Y CB -0.151 38.295 38.460 -0.024 0.000 0.982 136 Y HN 0.013 nan 8.280 nan 0.000 0.515 137 R N 0.254 120.837 120.500 0.139 0.000 2.092 137 R HA -0.160 4.198 4.340 0.030 0.000 0.231 137 R C 1.413 177.735 176.300 0.037 0.000 1.119 137 R CA 1.837 57.974 56.100 0.061 0.000 0.970 137 R CB -0.002 30.315 30.300 0.028 0.000 0.864 137 R HN 0.451 nan 8.270 nan 0.000 0.440 138 E N -1.360 118.858 120.200 0.030 0.000 2.372 138 E HA 0.043 4.411 4.350 0.030 0.000 0.201 138 E C 1.507 178.113 176.600 0.011 0.000 0.938 138 E CA 0.194 56.603 56.400 0.015 0.000 0.944 138 E CB 0.653 30.357 29.700 0.008 0.000 0.937 138 E HN 0.065 nan 8.360 nan 0.000 0.495 139 K N 0.032 120.435 120.400 0.005 0.000 2.350 139 K HA 0.133 4.471 4.320 0.030 0.000 0.196 139 K C 1.905 178.516 176.600 0.017 0.000 1.084 139 K CA 0.390 56.675 56.287 -0.003 0.000 0.967 139 K CB 0.867 33.348 32.500 -0.033 0.000 0.950 139 K HN -0.049 nan 8.250 nan 0.000 0.512 140 V N 1.153 121.084 119.914 0.028 0.000 2.341 140 V HA -0.131 4.007 4.120 0.030 0.000 0.240 140 V C 2.344 178.489 176.094 0.084 0.000 1.035 140 V CA 1.021 63.372 62.300 0.085 0.000 1.033 140 V CB -0.388 31.491 31.823 0.093 0.000 0.678 140 V HN -0.108 nan 8.190 nan 0.000 0.464 141 V N 0.823 120.780 119.914 0.071 0.000 2.380 141 V HA -0.197 3.941 4.120 0.030 0.000 0.251 141 V C 0.073 176.173 176.094 0.010 0.000 1.063 141 V CA 2.579 64.889 62.300 0.017 0.000 1.055 141 V CB -2.085 29.747 31.823 0.014 0.000 0.657 141 V HN 0.485 nan 8.190 nan 0.000 0.455 142 P HA -0.175 nan 4.420 nan 0.000 0.215 142 P C 1.861 179.183 177.300 0.038 0.000 1.163 142 P CA 1.581 64.698 63.100 0.029 0.000 0.894 142 P CB -0.071 31.646 31.700 0.029 0.000 0.791 143 V N -1.908 118.044 119.914 0.063 0.000 3.573 143 V HA 0.268 4.406 4.120 0.030 0.000 0.270 143 V C 0.683 176.851 176.094 0.122 0.000 1.221 143 V CA 0.233 62.596 62.300 0.106 0.000 1.163 143 V CB -1.384 30.527 31.823 0.146 0.000 0.847 143 V HN -0.016 nan 8.190 nan 0.000 0.468 144 A N -0.280 122.524 122.820 -0.026 0.000 2.327 144 A HA 0.395 4.733 4.320 0.030 0.000 0.283 144 A C 0.753 178.275 177.584 -0.102 0.000 1.127 144 A CA -0.184 51.708 52.037 -0.241 0.000 0.810 144 A CB 0.329 19.056 19.000 -0.455 0.000 1.066 144 A HN 0.435 nan 8.150 nan 0.000 0.492 145 D N 0.701 121.055 120.400 -0.077 0.000 2.327 145 D HA 0.171 4.829 4.640 0.030 0.000 0.205 145 D C -0.008 176.292 176.300 -0.000 0.000 0.989 145 D CA 1.253 55.257 54.000 0.006 0.000 0.873 145 D CB 0.385 41.219 40.800 0.058 0.000 0.955 145 D HN 0.509 nan 8.370 nan 0.000 0.515 146 I N 1.654 122.190 120.570 -0.058 0.000 2.649 146 I HA 0.261 4.449 4.170 0.030 0.000 0.289 146 I C -0.860 175.208 176.117 -0.082 0.000 1.222 146 I CA -0.803 60.478 61.300 -0.031 0.000 1.046 146 I CB 2.505 40.518 38.000 0.021 0.000 1.272 146 I HN -0.226 nan 8.210 nan 0.000 0.425 147 I N 2.184 122.714 120.570 -0.067 0.000 2.603 147 I HA 0.664 4.852 4.170 0.030 0.000 0.300 147 I C 0.137 176.251 176.117 -0.005 0.000 1.017 147 I CA -0.497 60.763 61.300 -0.066 0.000 1.098 147 I CB 2.274 40.219 38.000 -0.091 0.000 1.279 147 I HN 0.592 nan 8.210 nan 0.000 0.437 148 T N 1.509 116.079 114.554 0.027 0.000 3.444 148 T HA 0.460 4.828 4.350 0.030 0.000 0.265 148 T C -2.407 172.311 174.700 0.030 0.000 1.537 148 T CA -1.574 60.589 62.100 0.105 0.000 1.530 148 T CB 0.015 69.026 68.868 0.239 0.000 0.958 148 T HN 0.510 nan 8.240 nan 0.000 0.684 149 P HA 0.251 nan 4.420 nan 0.000 0.276 149 P C -0.426 176.840 177.300 -0.057 0.000 1.252 149 P CA -0.475 62.587 63.100 -0.063 0.000 0.802 149 P CB 1.025 32.670 31.700 -0.092 0.000 1.035 150 N N 0.154 118.822 118.700 -0.055 0.000 2.530 150 N HA -0.008 4.751 4.740 0.030 0.000 0.277 150 N C 1.409 176.916 175.510 -0.005 0.000 1.168 150 N CA -0.410 52.629 53.050 -0.019 0.000 0.979 150 N CB 0.655 39.158 38.487 0.027 0.000 1.141 150 N HN 0.439 nan 8.380 nan 0.000 0.459 151 Q N 2.654 122.463 119.800 0.014 0.000 2.062 151 Q HA -0.260 4.098 4.340 0.030 0.000 0.209 151 Q C 1.480 177.514 176.000 0.057 0.000 0.996 151 Q CA 1.853 57.670 55.803 0.023 0.000 0.859 151 Q CB -0.135 28.626 28.738 0.038 0.000 0.920 151 Q HN 0.768 nan 8.270 nan 0.000 0.415 152 F N 1.552 121.461 119.950 -0.069 0.000 2.011 152 F HA -0.260 4.285 4.527 0.030 0.000 0.296 152 F C 1.984 177.726 175.800 -0.097 0.000 1.144 152 F CA 2.432 60.385 58.000 -0.078 0.000 1.185 152 F CB -0.568 38.374 39.000 -0.096 0.000 0.961 152 F HN 0.195 nan 8.300 nan 0.000 0.485 153 E N 0.346 120.445 120.200 -0.168 0.000 2.086 153 E HA -0.291 4.077 4.350 0.030 0.000 0.200 153 E C 2.343 178.777 176.600 -0.277 0.000 1.012 153 E CA 1.390 57.594 56.400 -0.326 0.000 0.812 153 E CB -0.650 28.930 29.700 -0.200 0.000 0.743 153 E HN 0.533 nan 8.360 nan 0.000 0.453 154 A N 1.569 124.288 122.820 -0.168 0.000 1.892 154 A HA -0.315 4.023 4.320 0.030 0.000 0.218 154 A C 2.000 179.498 177.584 -0.143 0.000 1.188 154 A CA 1.988 53.946 52.037 -0.132 0.000 0.631 154 A CB -0.597 18.351 19.000 -0.087 0.000 0.822 154 A HN 0.249 nan 8.150 nan 0.000 0.447 155 E N -0.783 119.326 120.200 -0.152 0.000 2.023 155 E HA -0.219 4.149 4.350 0.030 0.000 0.196 155 E C 1.970 178.453 176.600 -0.196 0.000 1.003 155 E CA 1.250 57.568 56.400 -0.136 0.000 0.809 155 E CB -0.402 29.232 29.700 -0.109 0.000 0.755 155 E HN 0.443 nan 8.360 nan 0.000 0.449 156 L N 1.047 122.061 121.223 -0.349 0.000 2.051 156 L HA -0.250 4.108 4.340 0.030 0.000 0.214 156 L C 2.195 178.938 176.870 -0.211 0.000 1.076 156 L CA 1.590 56.212 54.840 -0.363 0.000 0.758 156 L CB -0.260 41.447 42.059 -0.587 0.000 0.890 156 L HN 0.134 nan 8.230 nan 0.000 0.433 157 L N -1.752 119.363 121.223 -0.180 0.000 2.049 157 L HA -0.131 4.227 4.340 0.030 0.000 0.203 157 L C 2.224 179.048 176.870 -0.077 0.000 1.074 157 L CA 1.582 56.355 54.840 -0.111 0.000 0.749 157 L CB -1.069 40.928 42.059 -0.104 0.000 0.907 157 L HN 0.385 nan 8.230 nan 0.000 0.439 158 T N -2.605 111.903 114.554 -0.077 0.000 3.215 158 T HA 0.126 4.494 4.350 0.030 0.000 0.254 158 T C 1.493 176.166 174.700 -0.045 0.000 1.149 158 T CA 0.398 62.468 62.100 -0.051 0.000 1.042 158 T CB -0.190 68.651 68.868 -0.045 0.000 0.966 158 T HN 0.537 nan 8.240 nan 0.000 0.534 159 G N 1.509 110.271 108.800 -0.063 0.000 2.186 159 G HA2 -0.327 3.651 3.960 0.030 0.000 0.266 159 G HA3 -0.327 3.651 3.960 0.030 0.000 0.266 159 G C 0.417 175.296 174.900 -0.036 0.000 0.982 159 G CA 0.733 45.801 45.100 -0.053 0.000 0.670 159 G HN 0.670 nan 8.290 nan 0.000 0.533 160 R N -0.914 119.568 120.500 -0.030 0.000 2.936 160 R HA 0.820 5.178 4.340 0.030 0.000 0.218 160 R C -0.128 176.180 176.300 0.013 0.000 1.528 160 R CA -0.700 55.402 56.100 0.003 0.000 1.005 160 R CB 0.801 31.113 30.300 0.019 0.000 2.099 160 R HN 0.109 nan 8.270 nan 0.000 0.527 161 K N 1.037 121.480 120.400 0.072 0.000 2.565 161 K HA 0.297 4.635 4.320 0.030 0.000 0.251 161 K C -1.217 175.516 176.600 0.221 0.000 0.956 161 K CA -0.491 55.860 56.287 0.108 0.000 0.809 161 K CB 1.131 33.684 32.500 0.090 0.000 1.267 161 K HN 0.317 nan 8.250 nan 0.000 0.438 162 I N 4.764 125.417 120.570 0.139 0.000 2.519 162 I HA 0.215 4.403 4.170 0.030 0.000 0.287 162 I C 0.810 177.031 176.117 0.174 0.000 1.047 162 I CA -0.133 61.201 61.300 0.058 0.000 1.381 162 I CB 0.733 38.727 38.000 -0.011 0.000 1.417 162 I HN 0.846 nan 8.210 nan 0.000 0.540 163 H N 1.580 120.652 119.070 0.005 0.000 3.474 163 H HA 0.299 4.873 4.556 0.031 0.000 0.259 163 H C -0.300 175.030 175.328 0.004 0.000 1.164 163 H CA -0.260 55.791 56.048 0.006 0.000 1.078 163 H CB 0.132 29.897 29.762 0.005 0.000 1.957 163 H HN 0.582 nan 8.280 nan 0.000 0.765 164 S N -0.556 115.053 115.700 -0.152 0.000 2.578 164 S HA 0.104 4.592 4.470 0.030 0.000 0.272 164 S C 0.607 175.147 174.600 -0.100 0.000 1.145 164 S CA -0.457 57.683 58.200 -0.100 0.000 0.835 164 S CB 2.936 66.063 63.200 -0.122 0.000 1.104 164 S HN 0.172 nan 8.310 nan 0.000 0.458 165 Q N 0.812 120.578 119.800 -0.057 0.000 2.077 165 Q HA -0.203 4.155 4.340 0.030 0.000 0.206 165 Q C 1.676 177.641 176.000 -0.058 0.000 0.989 165 Q CA 2.275 58.051 55.803 -0.045 0.000 0.853 165 Q CB -0.335 28.386 28.738 -0.028 0.000 0.907 165 Q HN 0.846 nan 8.270 nan 0.000 0.418 166 E N -0.179 119.982 120.200 -0.065 0.000 2.013 166 E HA -0.264 4.105 4.350 0.030 0.000 0.202 166 E C 1.946 178.491 176.600 -0.092 0.000 1.018 166 E CA 1.514 57.876 56.400 -0.064 0.000 0.834 166 E CB -0.021 29.643 29.700 -0.060 0.000 0.770 166 E HN 0.340 nan 8.360 nan 0.000 0.459 167 E N -0.013 120.087 120.200 -0.166 0.000 2.200 167 E HA -0.342 4.026 4.350 0.030 0.000 0.211 167 E C 1.832 178.354 176.600 -0.130 0.000 1.048 167 E CA 1.409 57.674 56.400 -0.226 0.000 0.851 167 E CB -0.510 28.887 29.700 -0.505 0.000 0.747 167 E HN 0.394 nan 8.360 nan 0.000 0.462 168 A N 1.232 123.989 122.820 -0.105 0.000 1.828 168 A HA -0.144 4.194 4.320 0.030 0.000 0.215 168 A C 2.468 180.026 177.584 -0.043 0.000 1.203 168 A CA 1.458 53.457 52.037 -0.063 0.000 0.614 168 A CB -1.023 17.949 19.000 -0.048 0.000 0.844 168 A HN 0.230 nan 8.150 nan 0.000 0.445 169 L N -0.362 120.842 121.223 -0.032 0.000 2.211 169 L HA -0.316 4.043 4.340 0.030 0.000 0.216 169 L C 2.610 179.480 176.870 -0.001 0.000 1.092 169 L CA 1.897 56.732 54.840 -0.010 0.000 0.767 169 L CB -0.657 41.399 42.059 -0.006 0.000 0.894 169 L HN 0.569 nan 8.230 nan 0.000 0.437 170 E N -0.736 119.453 120.200 -0.018 0.000 2.028 170 E HA -0.163 4.206 4.350 0.030 0.000 0.190 170 E C 2.254 178.851 176.600 -0.006 0.000 0.984 170 E CA 1.186 57.581 56.400 -0.009 0.000 0.800 170 E CB -0.122 29.564 29.700 -0.023 0.000 0.758 170 E HN 0.273 nan 8.360 nan 0.000 0.448 171 V N 1.611 121.510 119.914 -0.025 0.000 2.324 171 V HA -0.320 3.818 4.120 0.030 0.000 0.250 171 V C 2.354 178.425 176.094 -0.037 0.000 1.060 171 V CA 1.801 64.082 62.300 -0.032 0.000 1.042 171 V CB -0.453 31.343 31.823 -0.046 0.000 0.650 171 V HN 0.314 nan 8.190 nan 0.000 0.450 172 M N -0.522 119.055 119.600 -0.038 0.000 2.117 172 M HA -0.189 4.309 4.480 0.030 0.000 0.262 172 M C 1.988 178.292 176.300 0.006 0.000 1.065 172 M CA 1.891 57.144 55.300 -0.078 0.000 1.114 172 M CB -0.590 31.979 32.600 -0.053 0.000 1.361 172 M HN 0.341 nan 8.290 nan 0.000 0.408 173 D N 0.309 120.770 120.400 0.102 0.000 2.104 173 D HA -0.161 4.497 4.640 0.030 0.000 0.194 173 D C 1.950 178.319 176.300 0.114 0.000 0.994 173 D CA 1.451 55.549 54.000 0.163 0.000 0.830 173 D CB -0.274 40.574 40.800 0.080 0.000 0.959 173 D HN 0.375 nan 8.370 nan 0.000 0.452 174 M N -0.091 119.537 119.600 0.047 0.000 2.086 174 M HA -0.121 4.377 4.480 0.030 0.000 0.261 174 M C 2.357 178.668 176.300 0.018 0.000 1.067 174 M CA 1.070 56.385 55.300 0.025 0.000 1.116 174 M CB -0.351 32.250 32.600 0.001 0.000 1.348 174 M HN 0.011 nan 8.290 nan 0.000 0.407 175 L N -0.904 120.309 121.223 -0.018 0.000 1.989 175 L HA -0.264 4.094 4.340 0.030 0.000 0.211 175 L C 2.723 179.584 176.870 -0.014 0.000 1.071 175 L CA 1.268 56.075 54.840 -0.055 0.000 0.749 175 L CB -1.150 40.830 42.059 -0.131 0.000 0.890 175 L HN 0.340 nan 8.230 nan 0.000 0.431 176 H N -0.482 118.582 119.070 -0.009 0.000 2.292 176 H HA -0.240 4.334 4.556 0.029 0.000 0.292 176 H C 2.632 177.957 175.328 -0.004 0.000 1.100 176 H CA 2.084 58.129 56.048 -0.005 0.000 1.238 176 H CB -0.562 29.199 29.762 -0.002 0.000 1.355 176 H HN 0.380 nan 8.280 nan 0.000 0.484 177 S N 0.420 116.207 115.700 0.144 0.000 2.407 177 S HA -0.211 4.277 4.470 0.030 0.000 0.235 177 S C 2.142 176.770 174.600 0.047 0.000 1.036 177 S CA 1.783 60.026 58.200 0.071 0.000 1.013 177 S CB -0.337 62.892 63.200 0.048 0.000 0.820 177 S HN 0.365 nan 8.310 nan 0.000 0.476 178 M N -0.032 119.591 119.600 0.039 0.000 2.492 178 M HA 0.240 4.739 4.480 0.030 0.000 0.262 178 M C 1.827 178.143 176.300 0.026 0.000 1.090 178 M CA 0.921 56.235 55.300 0.023 0.000 1.110 178 M CB 0.103 32.708 32.600 0.008 0.000 1.407 178 M HN 0.653 nan 8.290 nan 0.000 0.470 179 G N -0.462 108.362 108.800 0.039 0.000 4.444 179 G HA2 -0.022 3.956 3.960 0.030 0.000 0.158 179 G HA3 -0.022 3.956 3.960 0.030 0.000 0.158 179 G C -2.465 172.468 174.900 0.055 0.000 1.789 179 G CA -0.656 44.467 45.100 0.038 0.000 0.886 179 G HN 0.200 nan 8.290 nan 0.000 0.284 180 P HA 0.195 nan 4.420 nan 0.000 0.265 180 P C -0.609 176.808 177.300 0.195 0.000 1.187 180 P CA 0.642 63.769 63.100 0.045 0.000 0.766 180 P CB 0.976 32.652 31.700 -0.039 0.000 0.820 181 D N 0.553 121.070 120.400 0.194 0.000 2.392 181 D HA 0.029 4.688 4.640 0.030 0.000 0.206 181 D C 0.055 176.577 176.300 0.370 0.000 1.046 181 D CA 0.928 55.092 54.000 0.274 0.000 0.865 181 D CB 0.504 41.368 40.800 0.107 0.000 0.969 181 D HN 0.358 nan 8.370 nan 0.000 0.509 182 T N 1.273 115.947 114.554 0.199 0.000 2.812 182 T HA 0.462 4.830 4.350 0.030 0.000 0.282 182 T C -0.313 174.384 174.700 -0.004 0.000 0.990 182 T CA -0.457 61.729 62.100 0.143 0.000 0.960 182 T CB 2.743 71.673 68.868 0.103 0.000 0.948 182 T HN -0.302 nan 8.240 nan 0.000 0.438 183 V N 3.621 123.484 119.914 -0.085 0.000 2.709 183 V HA 0.700 4.839 4.120 0.030 0.000 0.308 183 V C -0.787 175.278 176.094 -0.047 0.000 1.062 183 V CA -0.728 61.476 62.300 -0.160 0.000 0.901 183 V CB 2.290 33.862 31.823 -0.419 0.000 1.003 183 V HN 0.702 nan 8.190 nan 0.000 0.425 184 V N 5.293 125.208 119.914 0.001 0.000 2.623 184 V HA 0.477 4.615 4.120 0.030 0.000 0.304 184 V C -0.872 175.238 176.094 0.026 0.000 1.054 184 V CA -0.480 61.857 62.300 0.062 0.000 0.882 184 V CB 2.134 34.077 31.823 0.201 0.000 1.002 184 V HN 0.637 nan 8.190 nan 0.000 0.424 185 I N 4.667 125.234 120.570 -0.004 0.000 2.287 185 I HA 0.177 4.365 4.170 0.030 0.000 0.290 185 I C 1.848 177.921 176.117 -0.073 0.000 1.069 185 I CA -0.026 61.251 61.300 -0.039 0.000 1.237 185 I CB 0.727 38.705 38.000 -0.036 0.000 1.418 185 I HN 0.848 nan 8.210 nan 0.000 0.481 186 T N 1.659 116.122 114.554 -0.151 0.000 2.897 186 T HA -0.051 4.317 4.350 0.030 0.000 0.271 186 T C 0.700 175.268 174.700 -0.222 0.000 1.084 186 T CA 1.039 62.933 62.100 -0.343 0.000 1.123 186 T CB -0.163 68.388 68.868 -0.529 0.000 0.865 186 T HN 0.669 nan 8.240 nan 0.000 0.496 187 S N -0.972 114.657 115.700 -0.117 0.000 2.686 187 S HA 0.563 5.051 4.470 0.030 0.000 0.273 187 S C -0.961 173.622 174.600 -0.029 0.000 1.060 187 S CA -0.466 57.694 58.200 -0.065 0.000 0.845 187 S CB 1.386 64.545 63.200 -0.069 0.000 1.086 187 S HN 1.319 nan 8.310 nan 0.000 0.461 188 S N 0.006 115.700 115.700 -0.009 0.000 2.643 188 S HA 0.457 4.945 4.470 0.030 0.000 0.266 188 S C -0.360 174.248 174.600 0.014 0.000 1.130 188 S CA -0.524 57.680 58.200 0.005 0.000 0.817 188 S CB 0.241 63.443 63.200 0.004 0.000 1.107 188 S HN 0.759 nan 8.310 nan 0.000 0.471 189 N N 0.322 119.034 118.700 0.020 0.000 2.409 189 N HA 0.044 4.803 4.740 0.030 0.000 0.179 189 N C 0.253 175.778 175.510 0.025 0.000 1.032 189 N CA 0.235 53.299 53.050 0.024 0.000 0.898 189 N CB -0.926 37.577 38.487 0.027 0.000 0.971 189 N HN 0.526 nan 8.380 nan 0.000 0.441 190 L N 2.367 123.602 121.223 0.020 0.000 2.972 190 L HA -0.165 4.193 4.340 0.030 0.000 0.312 190 L C 0.529 177.411 176.870 0.019 0.000 1.169 190 L CA 0.374 55.223 54.840 0.015 0.000 0.873 190 L CB -0.582 41.479 42.059 0.004 0.000 1.237 190 L HN 0.190 nan 8.230 nan 0.000 0.510 191 L N 3.854 125.087 121.223 0.018 0.000 2.737 191 L HA -0.032 4.327 4.340 0.030 0.000 0.288 191 L C 1.192 178.067 176.870 0.008 0.000 1.185 191 L CA -0.104 54.746 54.840 0.017 0.000 1.127 191 L CB -1.016 41.051 42.059 0.013 0.000 1.432 191 L HN 0.623 nan 8.230 nan 0.000 0.449 192 S N 3.920 119.629 115.700 0.016 0.000 2.561 192 S HA 0.007 4.495 4.470 0.030 0.000 0.294 192 S C -0.857 173.717 174.600 -0.042 0.000 1.294 192 S CA -0.836 57.360 58.200 -0.005 0.000 1.055 192 S CB 0.877 64.089 63.200 0.020 0.000 0.819 192 S HN 0.462 nan 8.310 nan 0.000 0.503 193 P HA -0.117 nan 4.420 nan 0.000 0.218 193 P C -0.011 177.223 177.300 -0.111 0.000 1.146 193 P CA 1.185 64.239 63.100 -0.076 0.000 0.813 193 P CB 0.100 31.753 31.700 -0.078 0.000 0.778 194 R N -1.560 118.825 120.500 -0.191 0.000 2.510 194 R HA 0.595 4.953 4.340 0.030 0.000 0.294 194 R C -0.532 175.584 176.300 -0.306 0.000 1.056 194 R CA -0.563 55.379 56.100 -0.263 0.000 0.918 194 R CB 0.848 30.925 30.300 -0.373 0.000 1.187 194 R HN 0.026 nan 8.270 nan 0.000 0.437 195 G N 1.294 110.065 108.800 -0.049 0.000 2.750 195 G HA2 -0.293 3.685 3.960 0.030 0.000 0.686 195 G HA3 -0.293 3.685 3.960 0.030 0.000 0.686 195 G C 0.126 175.144 174.900 0.197 0.000 1.395 195 G CA -0.027 45.176 45.100 0.172 0.000 0.918 195 G HN 0.620 nan 8.290 nan 0.000 0.594 196 S N -0.130 115.664 115.700 0.156 0.000 2.501 196 S HA 0.040 4.528 4.470 0.030 0.000 0.220 196 S C 1.460 176.120 174.600 0.099 0.000 0.997 196 S CA 1.320 59.582 58.200 0.102 0.000 0.919 196 S CB -0.110 63.125 63.200 0.057 0.000 0.778 196 S HN 0.808 nan 8.310 nan 0.000 0.523 197 D N 0.660 121.141 120.400 0.135 0.000 2.870 197 D HA 0.190 4.848 4.640 0.030 0.000 0.241 197 D C -0.804 175.373 176.300 -0.206 0.000 1.234 197 D CA -0.077 53.894 54.000 -0.049 0.000 0.844 197 D CB -0.585 40.154 40.800 -0.101 0.000 1.051 197 D HN 0.314 nan 8.370 nan 0.000 0.469 198 Y N -0.397 119.880 120.300 -0.039 0.000 2.401 198 Y HA 0.321 4.889 4.550 0.029 0.000 0.330 198 Y C -0.430 175.468 175.900 -0.003 0.000 1.071 198 Y CA -0.989 57.110 58.100 -0.002 0.000 1.049 198 Y CB 1.653 40.145 38.460 0.052 0.000 1.239 198 Y HN -0.093 nan 8.280 nan 0.000 0.437 199 L N 4.579 125.870 121.223 0.112 0.000 2.312 199 L HA 0.509 4.868 4.340 0.030 0.000 0.281 199 L C -0.233 176.686 176.870 0.082 0.000 1.070 199 L CA -0.462 54.418 54.840 0.067 0.000 0.805 199 L CB 1.388 43.460 42.059 0.020 0.000 1.174 199 L HN 0.628 nan 8.230 nan 0.000 0.434 200 M N 2.875 122.506 119.600 0.051 0.000 2.472 200 M HA 0.681 5.180 4.480 0.030 0.000 0.331 200 M C -0.924 175.381 176.300 0.010 0.000 1.170 200 M CA -0.443 54.880 55.300 0.038 0.000 1.009 200 M CB 1.925 34.543 32.600 0.029 0.000 1.672 200 M HN 0.677 nan 8.290 nan 0.000 0.453 201 A N 5.078 127.904 122.820 0.009 0.000 2.422 201 A HA 0.783 5.122 4.320 0.030 0.000 0.302 201 A C -1.832 175.760 177.584 0.012 0.000 1.041 201 A CA -0.703 51.330 52.037 -0.007 0.000 0.708 201 A CB 1.361 20.348 19.000 -0.021 0.000 1.257 201 A HN 0.860 nan 8.150 nan 0.000 0.414 202 L N 1.811 123.039 121.223 0.008 0.000 2.341 202 L HA 0.751 5.109 4.340 0.030 0.000 0.278 202 L C 0.435 177.324 176.870 0.032 0.000 1.005 202 L CA -0.601 54.249 54.840 0.018 0.000 0.818 202 L CB 2.419 44.480 42.059 0.004 0.000 1.259 202 L HN 0.856 nan 8.230 nan 0.000 0.418 203 G N 0.730 109.558 108.800 0.047 0.000 2.626 203 G HA2 0.489 4.467 3.960 0.030 0.000 0.304 203 G HA3 0.489 4.467 3.960 0.030 0.000 0.304 203 G C -1.274 173.667 174.900 0.068 0.000 1.385 203 G CA -0.268 44.869 45.100 0.062 0.000 0.957 203 G HN 0.414 nan 8.290 nan 0.000 0.504 204 S N 1.162 116.907 115.700 0.076 0.000 2.501 204 S HA 0.729 5.217 4.470 0.030 0.000 0.301 204 S C -0.537 174.213 174.600 0.250 0.000 1.096 204 S CA -0.625 57.676 58.200 0.168 0.000 1.063 204 S CB 1.806 65.151 63.200 0.241 0.000 1.042 204 S HN 0.730 nan 8.310 nan 0.000 0.494 205 Q N 2.581 122.519 119.800 0.230 0.000 2.315 205 Q HA 0.464 4.822 4.340 0.030 0.000 0.273 205 Q C -1.413 174.610 176.000 0.039 0.000 1.053 205 Q CA -0.761 55.155 55.803 0.188 0.000 0.817 205 Q CB 1.479 30.287 28.738 0.116 0.000 1.326 205 Q HN 0.791 nan 8.270 nan 0.000 0.423 206 R N 2.363 122.832 120.500 -0.051 0.000 2.476 206 R HA 0.601 4.959 4.340 0.030 0.000 0.305 206 R C -1.572 174.690 176.300 -0.063 0.000 0.965 206 R CA -0.183 55.826 56.100 -0.150 0.000 0.867 206 R CB 2.094 32.154 30.300 -0.401 0.000 1.176 206 R HN 0.585 nan 8.270 nan 0.000 0.447 207 T N 3.482 118.013 114.554 -0.038 0.000 2.887 207 T HA 0.444 4.812 4.350 0.030 0.000 0.288 207 T C -0.650 174.038 174.700 -0.019 0.000 1.021 207 T CA -0.777 61.314 62.100 -0.015 0.000 1.000 207 T CB 1.395 70.266 68.868 0.003 0.000 1.034 207 T HN 0.342 nan 8.240 nan 0.000 0.467 208 R N 2.000 122.493 120.500 -0.012 0.000 2.247 208 R HA 0.569 4.927 4.340 0.030 0.000 0.329 208 R C 0.142 176.438 176.300 -0.005 0.000 1.014 208 R CA -0.372 55.721 56.100 -0.011 0.000 0.907 208 R CB 0.950 31.244 30.300 -0.010 0.000 1.146 208 R HN 0.840 nan 8.270 nan 0.000 0.499 209 A N 4.504 127.321 122.820 -0.005 0.000 2.475 209 A HA 0.152 4.490 4.320 0.030 0.000 0.239 209 A C -1.465 176.118 177.584 -0.002 0.000 1.087 209 A CA -0.698 51.337 52.037 -0.002 0.000 0.779 209 A CB 0.012 19.010 19.000 -0.003 0.000 1.036 209 A HN 0.440 nan 8.150 nan 0.000 0.506 210 P HA 0.033 nan 4.420 nan 0.000 0.242 210 P C -0.195 177.104 177.300 -0.001 0.000 1.197 210 P CA 1.299 64.399 63.100 -0.000 0.000 0.765 210 P CB 0.006 31.706 31.700 0.001 0.000 0.936 211 D N -3.012 117.387 120.400 -0.002 0.000 2.440 211 D HA 0.227 4.885 4.640 0.030 0.000 0.216 211 D C 1.461 177.759 176.300 -0.003 0.000 1.150 211 D CA 0.035 54.033 54.000 -0.002 0.000 0.832 211 D CB -0.348 40.450 40.800 -0.002 0.000 0.992 211 D HN 0.054 nan 8.370 nan 0.000 0.502 212 G N 0.582 109.379 108.800 -0.004 0.000 2.320 212 G HA2 -0.338 3.640 3.960 0.030 0.000 0.242 212 G HA3 -0.338 3.640 3.960 0.030 0.000 0.242 212 G C 0.596 175.491 174.900 -0.008 0.000 1.033 212 G CA 0.263 45.359 45.100 -0.006 0.000 0.620 212 G HN 0.934 nan 8.290 nan 0.000 0.517 213 S N 0.061 115.756 115.700 -0.008 0.000 2.568 213 S HA 0.456 4.944 4.470 0.030 0.000 0.282 213 S C 0.374 174.966 174.600 -0.013 0.000 1.338 213 S CA 0.202 58.396 58.200 -0.010 0.000 1.045 213 S CB 1.747 64.943 63.200 -0.008 0.000 0.873 213 S HN 1.917 nan 8.310 nan 0.000 0.516 214 V N 1.477 121.380 119.914 -0.019 0.000 2.293 214 V HA 0.602 4.740 4.120 0.030 0.000 0.275 214 V C 0.083 176.160 176.094 -0.028 0.000 1.021 214 V CA -1.031 61.253 62.300 -0.027 0.000 0.815 214 V CB 0.628 32.427 31.823 -0.039 0.000 1.025 214 V HN 0.874 nan 8.190 nan 0.000 0.448 215 V N 5.836 125.737 119.914 -0.022 0.000 2.470 215 V HA 0.480 4.619 4.120 0.030 0.000 0.276 215 V C 0.448 176.528 176.094 -0.024 0.000 1.040 215 V CA 0.917 63.207 62.300 -0.017 0.000 1.008 215 V CB 1.129 32.948 31.823 -0.007 0.000 0.990 215 V HN 1.072 nan 8.190 nan 0.000 0.477 216 T N 7.019 121.560 114.554 -0.023 0.000 2.823 216 T HA 0.464 4.832 4.350 0.030 0.000 0.279 216 T C -0.586 174.113 174.700 -0.003 0.000 0.998 216 T CA -0.250 61.834 62.100 -0.027 0.000 0.994 216 T CB 1.333 70.179 68.868 -0.036 0.000 0.960 216 T HN 0.836 nan 8.240 nan 0.000 0.448 217 Q N 2.114 121.923 119.800 0.014 0.000 2.333 217 Q HA 0.549 4.908 4.340 0.030 0.000 0.267 217 Q C -0.647 175.381 176.000 0.045 0.000 1.012 217 Q CA -0.940 54.880 55.803 0.029 0.000 0.824 217 Q CB 1.651 30.411 28.738 0.038 0.000 1.290 217 Q HN 0.238 nan 8.270 nan 0.000 0.449 218 R N 2.847 123.369 120.500 0.036 0.000 2.538 218 R HA 0.596 4.954 4.340 0.030 0.000 0.292 218 R C -0.994 175.324 176.300 0.030 0.000 1.008 218 R CA -0.508 55.617 56.100 0.041 0.000 0.896 218 R CB 1.616 31.935 30.300 0.032 0.000 1.187 218 R HN 0.784 nan 8.270 nan 0.000 0.440 219 I N -1.258 119.332 120.570 0.034 0.000 2.656 219 I HA 0.588 4.776 4.170 0.030 0.000 0.292 219 I C -0.650 175.483 176.117 0.026 0.000 1.144 219 I CA -1.033 60.283 61.300 0.026 0.000 1.038 219 I CB 2.806 40.824 38.000 0.029 0.000 1.244 219 I HN 0.357 nan 8.210 nan 0.000 0.420 220 R N 6.019 126.529 120.500 0.016 0.000 2.711 220 R HA 0.820 5.179 4.340 0.030 0.000 0.284 220 R C -1.833 174.477 176.300 0.016 0.000 0.968 220 R CA -0.812 55.297 56.100 0.015 0.000 0.924 220 R CB 2.294 32.597 30.300 0.005 0.000 1.162 220 R HN 0.926 nan 8.270 nan 0.000 0.465 221 M N 2.217 121.831 119.600 0.022 0.000 2.433 221 M HA 0.307 4.805 4.480 0.030 0.000 0.290 221 M C -1.306 175.020 176.300 0.043 0.000 1.173 221 M CA -0.467 54.850 55.300 0.029 0.000 0.905 221 M CB 3.075 35.697 32.600 0.038 0.000 1.692 221 M HN 0.489 nan 8.290 nan 0.000 0.462 222 E N 3.403 123.638 120.200 0.059 0.000 2.092 222 E HA 0.536 4.905 4.350 0.030 0.000 0.271 222 E C -1.250 175.464 176.600 0.190 0.000 0.919 222 E CA -0.244 56.230 56.400 0.124 0.000 0.760 222 E CB 1.559 31.307 29.700 0.080 0.000 1.106 222 E HN 0.532 nan 8.360 nan 0.000 0.408 223 M N 1.501 121.216 119.600 0.192 0.000 2.537 223 M HA 0.292 4.790 4.480 0.030 0.000 0.324 223 M C -0.383 176.005 176.300 0.147 0.000 1.187 223 M CA -0.955 54.434 55.300 0.148 0.000 0.993 223 M CB 1.316 33.961 32.600 0.076 0.000 1.666 223 M HN 0.435 nan 8.290 nan 0.000 0.461 224 H N 2.554 121.589 119.070 -0.058 0.000 2.864 224 H HA 0.189 4.763 4.556 0.030 0.000 0.281 224 H C -0.549 174.697 175.328 -0.136 0.000 1.093 224 H CA 0.252 56.136 56.048 -0.274 0.000 1.453 224 H CB 0.459 30.103 29.762 -0.197 0.000 1.462 224 H HN 0.407 nan 8.280 nan 0.000 0.480 225 K N 3.947 124.064 120.400 -0.471 0.000 2.401 225 K HA 0.157 4.496 4.320 0.030 0.000 0.278 225 K C -0.812 175.654 176.600 -0.222 0.000 1.018 225 K CA -0.296 55.839 56.287 -0.254 0.000 0.981 225 K CB 0.466 32.841 32.500 -0.208 0.000 0.933 225 K HN 0.336 nan 8.250 nan 0.000 0.477 226 V N 3.758 123.657 119.914 -0.026 0.000 2.472 226 V HA -0.001 4.137 4.120 0.030 0.000 0.290 226 V C 0.395 176.515 176.094 0.044 0.000 1.037 226 V CA -0.537 61.801 62.300 0.063 0.000 0.908 226 V CB 1.523 33.515 31.823 0.281 0.000 0.985 226 V HN 0.833 nan 8.190 nan 0.000 0.454 227 D N 3.690 124.087 120.400 -0.004 0.000 2.826 227 D HA 0.379 5.037 4.640 0.030 0.000 0.229 227 D C 0.090 176.332 176.300 -0.096 0.000 1.091 227 D CA 0.587 54.559 54.000 -0.046 0.000 1.061 227 D CB -0.002 40.772 40.800 -0.043 0.000 1.155 227 D HN 0.745 nan 8.370 nan 0.000 0.450 228 A N -0.339 122.395 122.820 -0.144 0.000 2.566 228 A HA 0.439 4.777 4.320 0.030 0.000 0.290 228 A C -1.428 175.885 177.584 -0.452 0.000 1.071 228 A CA -0.613 51.200 52.037 -0.373 0.000 0.658 228 A CB 1.219 19.836 19.000 -0.640 0.000 1.285 228 A HN -0.038 nan 8.150 nan 0.000 0.427 229 V N 1.737 121.340 119.914 -0.519 0.000 2.293 229 V HA 0.493 4.632 4.120 0.030 0.000 0.275 229 V C -0.949 174.891 176.094 -0.423 0.000 1.021 229 V CA -0.050 62.051 62.300 -0.332 0.000 0.815 229 V CB -0.207 31.503 31.823 -0.188 0.000 1.025 229 V HN 0.597 nan 8.190 nan 0.000 0.448 230 F N 3.541 123.464 119.950 -0.044 0.000 2.380 230 F HA 0.736 5.282 4.527 0.032 0.000 0.319 230 F C 0.300 176.047 175.800 -0.089 0.000 1.113 230 F CA -0.945 57.030 58.000 -0.041 0.000 1.056 230 F CB 1.216 40.203 39.000 -0.022 0.000 1.289 230 F HN 0.112 nan 8.300 nan 0.000 0.515 231 V N -0.018 119.940 119.914 0.074 0.000 2.623 231 V HA 0.643 4.781 4.120 0.030 0.000 0.304 231 V C 0.261 176.321 176.094 -0.057 0.000 1.054 231 V CA -0.211 61.996 62.300 -0.155 0.000 0.882 231 V CB 1.023 32.423 31.823 -0.705 0.000 1.002 231 V HN 1.005 nan 8.190 nan 0.000 0.424 232 G N 3.431 112.214 108.800 -0.029 0.000 2.253 232 G HA2 -0.283 3.695 3.960 0.030 0.000 0.209 232 G HA3 -0.283 3.695 3.960 0.030 0.000 0.209 232 G C 0.993 175.932 174.900 0.065 0.000 0.997 232 G CA 0.917 46.033 45.100 0.027 0.000 0.640 232 G HN 0.998 nan 8.290 nan 0.000 0.496 233 T N -0.494 114.096 114.554 0.060 0.000 2.652 233 T HA 0.054 4.422 4.350 0.030 0.000 0.267 233 T C 2.613 177.363 174.700 0.083 0.000 1.039 233 T CA 2.345 64.473 62.100 0.047 0.000 1.153 233 T CB -1.121 67.751 68.868 0.007 0.000 0.863 233 T HN 1.377 nan 8.240 nan 0.000 0.428 234 G N 2.270 111.111 108.800 0.068 0.000 2.553 234 G HA2 -0.311 3.667 3.960 0.030 0.000 0.218 234 G HA3 -0.311 3.667 3.960 0.030 0.000 0.218 234 G C 1.372 176.378 174.900 0.176 0.000 1.195 234 G CA 1.273 46.428 45.100 0.092 0.000 0.779 234 G HN 0.580 nan 8.290 nan 0.000 0.577 235 D N 0.272 120.752 120.400 0.133 0.000 2.133 235 D HA -0.137 4.521 4.640 0.030 0.000 0.195 235 D C 2.427 178.802 176.300 0.125 0.000 0.997 235 D CA 1.163 55.237 54.000 0.124 0.000 0.840 235 D CB -0.232 40.622 40.800 0.090 0.000 0.947 235 D HN 0.257 nan 8.370 nan 0.000 0.452 236 L N 0.507 121.810 121.223 0.133 0.000 2.017 236 L HA -0.138 4.220 4.340 0.030 0.000 0.208 236 L C 2.133 179.088 176.870 0.143 0.000 1.073 236 L CA 1.316 56.229 54.840 0.121 0.000 0.745 236 L CB -0.937 41.191 42.059 0.114 0.000 0.894 236 L HN -0.100 nan 8.230 nan 0.000 0.432 237 F N 0.596 120.561 119.950 0.026 0.000 2.015 237 F HA -0.329 4.218 4.527 0.033 0.000 0.297 237 F C 2.429 178.241 175.800 0.021 0.000 1.141 237 F CA 2.328 60.347 58.000 0.032 0.000 1.192 237 F CB -1.079 37.939 39.000 0.029 0.000 0.957 237 F HN 0.184 nan 8.300 nan 0.000 0.491 238 A N 0.404 123.305 122.820 0.134 0.000 1.884 238 A HA -0.245 4.093 4.320 0.030 0.000 0.219 238 A C 2.426 179.923 177.584 -0.144 0.000 1.197 238 A CA 2.857 54.878 52.037 -0.027 0.000 0.637 238 A CB -1.800 17.254 19.000 0.089 0.000 0.827 238 A HN 0.690 nan 8.150 nan 0.000 0.450 239 A N -0.796 121.966 122.820 -0.097 0.000 1.873 239 A HA -0.210 4.128 4.320 0.030 0.000 0.218 239 A C 2.321 179.729 177.584 -0.294 0.000 1.193 239 A CA 2.155 54.084 52.037 -0.181 0.000 0.629 239 A CB -0.600 18.336 19.000 -0.106 0.000 0.826 239 A HN 0.569 nan 8.150 nan 0.000 0.447 240 M N -1.523 117.940 119.600 -0.227 0.000 2.175 240 M HA -0.101 4.397 4.480 0.030 0.000 0.264 240 M C 2.235 178.347 176.300 -0.313 0.000 1.063 240 M CA 1.328 56.469 55.300 -0.265 0.000 1.119 240 M CB -0.455 32.116 32.600 -0.048 0.000 1.377 240 M HN 0.459 nan 8.290 nan 0.000 0.415 241 L N 1.003 122.022 121.223 -0.341 0.000 2.012 241 L HA -0.189 4.169 4.340 0.030 0.000 0.210 241 L C 2.232 178.964 176.870 -0.231 0.000 1.073 241 L CA 1.647 56.298 54.840 -0.315 0.000 0.748 241 L CB -0.730 41.019 42.059 -0.516 0.000 0.891 241 L HN 0.284 nan 8.230 nan 0.000 0.431 242 L N -1.021 120.017 121.223 -0.308 0.000 2.187 242 L HA -0.191 4.168 4.340 0.030 0.000 0.213 242 L C 2.243 178.777 176.870 -0.560 0.000 1.100 242 L CA 1.543 56.150 54.840 -0.388 0.000 0.765 242 L CB -0.328 41.440 42.059 -0.485 0.000 0.904 242 L HN 0.363 nan 8.230 nan 0.000 0.437 243 A N -1.116 121.318 122.820 -0.644 0.000 1.975 243 A HA -0.112 4.226 4.320 0.030 0.000 0.215 243 A C 1.747 179.075 177.584 -0.426 0.000 1.170 243 A CA 0.792 52.414 52.037 -0.692 0.000 0.656 243 A CB -0.777 17.712 19.000 -0.852 0.000 0.821 243 A HN 0.660 nan 8.150 nan 0.000 0.449 244 W N 0.562 121.854 121.300 -0.014 0.000 2.443 244 W HA -0.075 4.598 4.660 0.021 0.000 0.296 244 W C 2.799 179.365 176.519 0.078 0.000 1.202 244 W CA 1.407 58.787 57.345 0.059 0.000 1.312 244 W CB -0.399 29.098 29.460 0.061 0.000 1.120 244 W HN 0.415 nan 8.180 nan 0.000 0.536 245 T N -2.588 112.121 114.554 0.258 0.000 2.849 245 T HA -0.341 4.028 4.350 0.030 0.000 0.270 245 T C 1.446 176.262 174.700 0.194 0.000 1.066 245 T CA 1.820 64.045 62.100 0.209 0.000 1.130 245 T CB -0.814 68.144 68.868 0.150 0.000 0.864 245 T HN 0.314 nan 8.240 nan 0.000 0.481 246 H N 1.211 120.347 119.070 0.110 0.000 2.423 246 H HA 0.121 4.699 4.556 0.037 0.000 0.297 246 H C 2.249 177.629 175.328 0.087 0.000 1.075 246 H CA 1.671 57.824 56.048 0.174 0.000 1.342 246 H CB -0.117 29.778 29.762 0.223 0.000 1.395 246 H HN 0.369 nan 8.280 nan 0.000 0.530 247 K N -0.268 120.151 120.400 0.032 0.000 2.137 247 K HA -0.027 4.311 4.320 0.030 0.000 0.202 247 K C -0.174 176.135 176.600 -0.485 0.000 1.052 247 K CA 0.970 57.112 56.287 -0.242 0.000 0.961 247 K CB 0.356 32.725 32.500 -0.217 0.000 0.741 247 K HN 0.426 nan 8.250 nan 0.000 0.452 248 H N 0.369 119.529 119.070 0.150 0.000 2.423 248 H HA 0.220 4.781 4.556 0.008 0.000 0.237 248 H C -2.152 173.228 175.328 0.086 0.000 1.391 248 H CA -2.021 54.087 56.048 0.099 0.000 1.453 248 H CB 1.246 31.070 29.762 0.102 0.000 1.484 248 H HN 0.188 nan 8.280 nan 0.000 0.505 249 P HA -0.095 nan 4.420 nan 0.000 0.225 249 P C 0.342 177.700 177.300 0.098 0.000 1.148 249 P CA 0.829 63.988 63.100 0.099 0.000 0.779 249 P CB 0.659 32.389 31.700 0.051 0.000 0.780 250 N N 0.010 118.771 118.700 0.102 0.000 2.553 250 N HA 0.094 4.852 4.740 0.030 0.000 0.298 250 N C -0.145 175.412 175.510 0.078 0.000 1.596 250 N CA -0.053 53.044 53.050 0.077 0.000 0.910 250 N CB 0.075 38.595 38.487 0.055 0.000 1.336 250 N HN 0.019 nan 8.380 nan 0.000 0.497 251 N N 1.299 120.061 118.700 0.102 0.000 2.636 251 N HA 0.082 4.840 4.740 0.030 0.000 0.287 251 N C 0.997 176.545 175.510 0.063 0.000 1.817 251 N CA -0.219 52.869 53.050 0.062 0.000 0.842 251 N CB 0.624 39.135 38.487 0.040 0.000 1.353 251 N HN 0.074 nan 8.380 nan 0.000 0.500 252 L N 1.369 122.633 121.223 0.068 0.000 2.064 252 L HA -0.193 4.166 4.340 0.030 0.000 0.216 252 L C 2.282 179.180 176.870 0.046 0.000 1.077 252 L CA 2.070 56.953 54.840 0.071 0.000 0.766 252 L CB -0.266 41.836 42.059 0.071 0.000 0.890 252 L HN 0.313 nan 8.230 nan 0.000 0.435 253 K N -1.080 119.331 120.400 0.019 0.000 1.987 253 K HA -0.195 4.143 4.320 0.030 0.000 0.216 253 K C 1.908 178.486 176.600 -0.037 0.000 1.051 253 K CA 2.519 58.803 56.287 -0.006 0.000 0.942 253 K CB -0.415 32.072 32.500 -0.022 0.000 0.722 253 K HN 0.251 nan 8.250 nan 0.000 0.444 254 V N 1.443 121.308 119.914 -0.082 0.000 2.255 254 V HA -0.306 3.833 4.120 0.030 0.000 0.247 254 V C 2.538 178.562 176.094 -0.117 0.000 1.051 254 V CA 2.162 64.362 62.300 -0.167 0.000 1.018 254 V CB -0.970 30.647 31.823 -0.343 0.000 0.641 254 V HN 0.603 nan 8.190 nan 0.000 0.445 255 A N -1.089 121.742 122.820 0.019 0.000 1.892 255 A HA -0.313 4.026 4.320 0.030 0.000 0.218 255 A C 2.340 179.958 177.584 0.058 0.000 1.188 255 A CA 2.528 54.657 52.037 0.153 0.000 0.631 255 A CB -1.240 17.902 19.000 0.236 0.000 0.822 255 A HN 0.617 nan 8.150 nan 0.000 0.447 256 C N -0.848 118.476 119.300 0.041 0.000 2.440 256 C HA -0.049 4.429 4.460 0.030 0.000 0.278 256 C C 2.641 177.639 174.990 0.014 0.000 1.295 256 C CA 0.943 59.993 59.018 0.054 0.000 1.738 256 C CB -1.257 26.537 27.740 0.089 0.000 1.987 256 C HN 0.666 nan 8.230 nan 0.000 0.492 257 E N 1.035 121.206 120.200 -0.049 0.000 2.038 257 E HA -0.218 4.150 4.350 0.030 0.000 0.195 257 E C 2.162 178.671 176.600 -0.152 0.000 1.000 257 E CA 1.212 57.560 56.400 -0.088 0.000 0.803 257 E CB -0.194 29.438 29.700 -0.114 0.000 0.750 257 E HN 0.628 nan 8.360 nan 0.000 0.448 258 K N 0.373 120.597 120.400 -0.292 0.000 2.001 258 K HA -0.152 4.186 4.320 0.030 0.000 0.214 258 K C 2.397 178.846 176.600 -0.252 0.000 1.050 258 K CA 1.916 57.917 56.287 -0.476 0.000 0.934 258 K CB -0.491 31.299 32.500 -1.182 0.000 0.718 258 K HN 0.062 nan 8.250 nan 0.000 0.443 259 T N 1.445 115.927 114.554 -0.119 0.000 2.536 259 T HA -0.196 4.172 4.350 0.030 0.000 0.263 259 T C 2.037 176.808 174.700 0.119 0.000 1.115 259 T CA 2.151 64.317 62.100 0.110 0.000 1.180 259 T CB -0.545 68.329 68.868 0.010 0.000 0.864 259 T HN -0.017 nan 8.240 nan 0.000 0.419 260 V N 1.460 121.463 119.914 0.148 0.000 2.453 260 V HA -0.203 3.935 4.120 0.030 0.000 0.252 260 V C 2.665 178.773 176.094 0.023 0.000 1.068 260 V CA 1.969 64.361 62.300 0.154 0.000 1.070 260 V CB -0.982 30.922 31.823 0.135 0.000 0.664 260 V HN 0.443 nan 8.190 nan 0.000 0.461 261 S N 0.411 116.066 115.700 -0.074 0.000 2.348 261 S HA -0.163 4.325 4.470 0.030 0.000 0.221 261 S C 2.329 176.729 174.600 -0.332 0.000 1.033 261 S CA 1.428 59.488 58.200 -0.234 0.000 1.010 261 S CB -0.645 62.407 63.200 -0.246 0.000 0.891 261 S HN 0.669 nan 8.310 nan 0.000 0.442 262 A N 1.607 124.349 122.820 -0.131 0.000 1.903 262 A HA -0.233 4.105 4.320 0.030 0.000 0.219 262 A C 2.134 179.733 177.584 0.025 0.000 1.191 262 A CA 2.157 54.202 52.037 0.013 0.000 0.638 262 A CB -0.786 18.303 19.000 0.148 0.000 0.823 262 A HN 0.384 nan 8.150 nan 0.000 0.451 263 M N -0.870 118.759 119.600 0.050 0.000 2.088 263 M HA -0.208 4.290 4.480 0.030 0.000 0.256 263 M C 2.061 178.360 176.300 -0.002 0.000 1.071 263 M CA 2.264 57.596 55.300 0.053 0.000 1.097 263 M CB -0.983 31.685 32.600 0.114 0.000 1.315 263 M HN 0.701 nan 8.290 nan 0.000 0.406 264 H N -1.210 117.797 119.070 -0.105 0.000 2.267 264 H HA -0.196 4.378 4.556 0.030 0.000 0.297 264 H C 2.050 177.381 175.328 0.005 0.000 1.080 264 H CA 2.569 58.566 56.048 -0.086 0.000 1.278 264 H CB -0.382 29.305 29.762 -0.126 0.000 1.365 264 H HN 0.600 nan 8.280 nan 0.000 0.489 265 H N -0.458 118.603 119.070 -0.014 0.000 2.254 265 H HA -0.158 4.416 4.556 0.029 0.000 0.294 265 H C 2.726 177.979 175.328 -0.125 0.000 1.071 265 H CA 1.338 57.342 56.048 -0.074 0.000 1.228 265 H CB -0.151 29.631 29.762 0.034 0.000 1.358 265 H HN 0.091 nan 8.280 nan 0.000 0.495 266 V N 1.130 121.088 119.914 0.073 0.000 2.236 266 V HA -0.341 3.797 4.120 0.030 0.000 0.255 266 V C 2.603 178.623 176.094 -0.122 0.000 1.068 266 V CA 2.156 64.442 62.300 -0.023 0.000 1.044 266 V CB -0.718 31.089 31.823 -0.027 0.000 0.653 266 V HN 0.312 nan 8.190 nan 0.000 0.448 267 L N -0.850 120.247 121.223 -0.210 0.000 2.017 267 L HA -0.220 4.138 4.340 0.030 0.000 0.208 267 L C 2.801 179.516 176.870 -0.259 0.000 1.073 267 L CA 1.546 56.162 54.840 -0.374 0.000 0.745 267 L CB -0.651 41.115 42.059 -0.488 0.000 0.894 267 L HN 0.372 nan 8.230 nan 0.000 0.432 268 Q N -0.279 119.364 119.800 -0.262 0.000 2.061 268 Q HA -0.279 4.079 4.340 0.030 0.000 0.204 268 Q C 2.248 178.193 176.000 -0.092 0.000 0.984 268 Q CA 1.733 57.416 55.803 -0.200 0.000 0.846 268 Q CB -0.451 28.105 28.738 -0.302 0.000 0.902 268 Q HN 0.441 nan 8.270 nan 0.000 0.421 269 R N 0.044 120.494 120.500 -0.082 0.000 2.096 269 R HA -0.151 4.207 4.340 0.030 0.000 0.240 269 R C 2.176 178.464 176.300 -0.020 0.000 1.139 269 R CA 2.018 58.092 56.100 -0.044 0.000 0.952 269 R CB -0.163 30.113 30.300 -0.041 0.000 0.854 269 R HN 0.248 nan 8.270 nan 0.000 0.436 270 T N 1.377 115.916 114.554 -0.025 0.000 2.614 270 T HA -0.178 4.190 4.350 0.030 0.000 0.263 270 T C 1.743 176.508 174.700 0.108 0.000 1.055 270 T CA 1.417 63.541 62.100 0.042 0.000 1.162 270 T CB -0.378 68.519 68.868 0.049 0.000 0.863 270 T HN 0.228 nan 8.240 nan 0.000 0.414 271 I N 1.462 122.128 120.570 0.160 0.000 2.315 271 I HA -0.167 4.021 4.170 0.030 0.000 0.251 271 I C 2.220 178.382 176.117 0.076 0.000 1.125 271 I CA 1.464 62.867 61.300 0.172 0.000 1.392 271 I CB -0.356 37.762 38.000 0.197 0.000 1.065 271 I HN 0.150 nan 8.210 nan 0.000 0.424 272 K N -0.472 119.954 120.400 0.044 0.000 1.973 272 K HA -0.250 4.088 4.320 0.030 0.000 0.212 272 K C 2.448 179.062 176.600 0.024 0.000 1.047 272 K CA 2.083 58.384 56.287 0.024 0.000 0.937 272 K CB -0.854 31.651 32.500 0.008 0.000 0.721 272 K HN 0.523 nan 8.250 nan 0.000 0.440 273 C N 0.814 120.128 119.300 0.023 0.000 2.398 273 C HA -0.137 4.341 4.460 0.030 0.000 0.276 273 C C 2.797 177.802 174.990 0.026 0.000 1.222 273 C CA 1.278 60.309 59.018 0.021 0.000 1.746 273 C CB -1.214 26.538 27.740 0.020 0.000 2.039 273 C HN 0.644 nan 8.230 nan 0.000 0.470 274 A N 0.321 123.166 122.820 0.041 0.000 1.869 274 A HA -0.281 4.057 4.320 0.030 0.000 0.218 274 A C 2.225 179.817 177.584 0.013 0.000 1.203 274 A CA 2.266 54.323 52.037 0.033 0.000 0.638 274 A CB -0.817 18.213 19.000 0.051 0.000 0.831 274 A HN 0.763 nan 8.150 nan 0.000 0.450 275 K N -0.602 119.807 120.400 0.014 0.000 2.281 275 K HA -0.071 4.267 4.320 0.030 0.000 0.203 275 K C 2.195 178.797 176.600 0.004 0.000 1.046 275 K CA 0.899 57.188 56.287 0.004 0.000 0.938 275 K CB -0.288 32.217 32.500 0.007 0.000 0.737 275 K HN 0.513 nan 8.250 nan 0.000 0.458 276 A N 1.844 124.669 122.820 0.008 0.000 1.872 276 A HA -0.150 4.189 4.320 0.030 0.000 0.214 276 A C 1.754 179.341 177.584 0.005 0.000 1.187 276 A CA 1.265 53.306 52.037 0.007 0.000 0.614 276 A CB -0.158 18.847 19.000 0.009 0.000 0.826 276 A HN 0.183 nan 8.150 nan 0.000 0.442 277 K N 0.601 121.006 120.400 0.007 0.000 2.365 277 K HA -0.051 4.287 4.320 0.030 0.000 0.199 277 K C 1.975 178.575 176.600 -0.000 0.000 1.045 277 K CA 1.320 57.611 56.287 0.006 0.000 0.962 277 K CB -0.062 32.444 32.500 0.010 0.000 0.759 277 K HN 0.644 nan 8.250 nan 0.000 0.469 278 S N -0.283 115.414 115.700 -0.004 0.000 2.483 278 S HA 0.208 4.696 4.470 0.030 0.000 0.221 278 S C 0.973 175.568 174.600 -0.009 0.000 1.030 278 S CA 0.054 58.248 58.200 -0.011 0.000 0.925 278 S CB 0.188 63.376 63.200 -0.020 0.000 0.795 278 S HN 0.377 nan 8.310 nan 0.000 0.511 279 G N 1.683 110.480 108.800 -0.006 0.000 2.699 279 G HA2 -0.074 3.904 3.960 0.030 0.000 0.686 279 G HA3 -0.074 3.904 3.960 0.030 0.000 0.686 279 G C -0.957 173.939 174.900 -0.006 0.000 1.301 279 G CA -0.639 44.459 45.100 -0.005 0.000 0.816 279 G HN 0.592 nan 8.290 nan 0.000 0.595 280 E N 0.124 120.322 120.200 -0.004 0.000 2.413 280 E HA 0.411 4.779 4.350 0.030 0.000 0.263 280 E C 1.349 177.945 176.600 -0.007 0.000 1.015 280 E CA 0.254 56.652 56.400 -0.004 0.000 0.916 280 E CB 0.405 30.104 29.700 -0.002 0.000 0.947 280 E HN 2.343 nan 8.360 nan 0.000 0.440 281 G N 1.237 110.032 108.800 -0.009 0.000 2.283 281 G HA2 -0.251 3.727 3.960 0.030 0.000 0.280 281 G HA3 -0.251 3.727 3.960 0.030 0.000 0.280 281 G C -0.160 174.731 174.900 -0.015 0.000 1.029 281 G CA 0.378 45.471 45.100 -0.011 0.000 0.840 281 G HN 0.367 nan 8.290 nan 0.000 0.505 282 V N -0.444 119.460 119.914 -0.018 0.000 2.808 282 V HA 0.525 4.663 4.120 0.030 0.000 0.308 282 V C -0.143 175.933 176.094 -0.030 0.000 1.099 282 V CA -1.608 60.679 62.300 -0.022 0.000 0.920 282 V CB 2.124 33.937 31.823 -0.018 0.000 1.014 282 V HN 0.153 nan 8.190 nan 0.000 0.425 283 K N 3.753 124.130 120.400 -0.039 0.000 2.258 283 K HA 0.471 4.809 4.320 0.030 0.000 0.284 283 K C -2.559 174.003 176.600 -0.063 0.000 1.051 283 K CA -2.026 54.228 56.287 -0.055 0.000 0.923 283 K CB 1.616 34.077 32.500 -0.065 0.000 1.046 283 K HN 0.374 nan 8.250 nan 0.000 0.474 284 P HA -0.044 nan 4.420 nan 0.000 0.264 284 P C -0.313 176.926 177.300 -0.102 0.000 1.183 284 P CA 0.204 63.260 63.100 -0.074 0.000 0.763 284 P CB 0.502 32.157 31.700 -0.074 0.000 0.807 285 S N 4.246 119.890 115.700 -0.094 0.000 2.652 285 S HA 0.338 4.827 4.470 0.030 0.000 0.270 285 S C -1.472 173.016 174.600 -0.188 0.000 1.243 285 S CA -1.146 56.976 58.200 -0.130 0.000 0.999 285 S CB 0.565 63.703 63.200 -0.104 0.000 0.973 285 S HN 0.292 nan 8.310 nan 0.000 0.544 286 P HA -0.203 nan 4.420 nan 0.000 0.217 286 P C 1.446 178.471 177.300 -0.458 0.000 1.151 286 P CA 2.074 64.925 63.100 -0.416 0.000 0.849 286 P CB -0.354 30.945 31.700 -0.669 0.000 0.787 287 A N 0.312 122.857 122.820 -0.459 0.000 1.898 287 A HA -0.201 4.137 4.320 0.030 0.000 0.216 287 A C 2.234 179.831 177.584 0.021 0.000 1.181 287 A CA 1.452 53.449 52.037 -0.067 0.000 0.620 287 A CB -1.303 17.760 19.000 0.105 0.000 0.819 287 A HN 0.267 nan 8.150 nan 0.000 0.442 288 Q N -0.742 119.042 119.800 -0.027 0.000 2.472 288 Q HA 0.187 4.545 4.340 0.030 0.000 0.208 288 Q C 1.061 177.077 176.000 0.027 0.000 0.958 288 Q CA 0.358 56.166 55.803 0.008 0.000 0.932 288 Q CB -0.047 28.683 28.738 -0.013 0.000 1.007 288 Q HN 0.614 nan 8.270 nan 0.000 0.508 289 L N 0.529 121.762 121.223 0.016 0.000 2.667 289 L HA 0.121 4.479 4.340 0.030 0.000 0.232 289 L C 0.339 177.331 176.870 0.203 0.000 1.138 289 L CA -0.234 54.650 54.840 0.074 0.000 0.921 289 L CB 0.344 42.358 42.059 -0.074 0.000 1.180 289 L HN 0.090 nan 8.230 nan 0.000 0.487 290 E N 1.596 121.910 120.200 0.189 0.000 2.481 290 E HA 0.052 4.420 4.350 0.030 0.000 0.263 290 E C -0.019 176.711 176.600 0.215 0.000 0.992 290 E CA 0.231 56.783 56.400 0.253 0.000 0.938 290 E CB 0.919 30.775 29.700 0.261 0.000 0.933 290 E HN 0.216 nan 8.360 nan 0.000 0.453 291 L N 3.242 124.590 121.223 0.208 0.000 2.456 291 L HA 0.056 4.414 4.340 0.030 0.000 0.272 291 L C 1.224 178.037 176.870 -0.095 0.000 1.189 291 L CA 0.292 55.163 54.840 0.052 0.000 0.846 291 L CB 0.174 42.240 42.059 0.012 0.000 1.111 291 L HN 0.177 nan 8.230 nan 0.000 0.475 292 R N 2.986 123.414 120.500 -0.120 0.000 3.235 292 R HA 0.088 4.446 4.340 0.030 0.000 0.232 292 R C 0.549 176.680 176.300 -0.282 0.000 1.475 292 R CA -0.450 55.544 56.100 -0.177 0.000 1.405 292 R CB 0.510 30.761 30.300 -0.082 0.000 1.266 292 R HN 0.638 nan 8.270 nan 0.000 0.650 293 M N 1.735 120.983 119.600 -0.587 0.000 2.218 293 M HA -0.192 4.306 4.480 0.030 0.000 0.262 293 M C 1.905 177.965 176.300 -0.399 0.000 1.081 293 M CA 1.976 56.922 55.300 -0.590 0.000 1.100 293 M CB -0.440 31.440 32.600 -1.200 0.000 1.258 293 M HN 0.255 nan 8.290 nan 0.000 0.438 294 V N 0.410 119.977 119.914 -0.577 0.000 2.257 294 V HA -0.396 3.742 4.120 0.030 0.000 0.257 294 V C 2.274 178.300 176.094 -0.113 0.000 1.077 294 V CA 2.490 64.557 62.300 -0.388 0.000 1.063 294 V CB -1.651 29.997 31.823 -0.293 0.000 0.664 294 V HN 0.588 nan 8.190 nan 0.000 0.450 295 Q N 0.453 120.185 119.800 -0.113 0.000 2.234 295 Q HA -0.098 4.260 4.340 0.030 0.000 0.206 295 Q C 2.071 178.066 176.000 -0.009 0.000 0.980 295 Q CA 1.666 57.441 55.803 -0.046 0.000 0.869 295 Q CB -0.411 28.296 28.738 -0.053 0.000 0.912 295 Q HN 0.709 nan 8.270 nan 0.000 0.436 296 S N -0.227 115.471 115.700 -0.004 0.000 2.572 296 S HA 0.114 4.602 4.470 0.030 0.000 0.228 296 S C 1.164 175.837 174.600 0.121 0.000 0.963 296 S CA -0.339 57.889 58.200 0.047 0.000 0.939 296 S CB 0.212 63.431 63.200 0.031 0.000 0.804 296 S HN 0.283 nan 8.310 nan 0.000 0.480 297 K N 2.489 122.994 120.400 0.176 0.000 2.032 297 K HA -0.230 4.108 4.320 0.030 0.000 0.218 297 K C 1.640 178.322 176.600 0.138 0.000 1.054 297 K CA 1.424 57.863 56.287 0.252 0.000 0.941 297 K CB -0.043 32.624 32.500 0.278 0.000 0.720 297 K HN 0.028 nan 8.250 nan 0.000 0.449 298 K N 0.876 121.337 120.400 0.102 0.000 2.063 298 K HA -0.148 4.190 4.320 0.030 0.000 0.208 298 K C 1.833 178.492 176.600 0.098 0.000 1.048 298 K CA 1.624 57.959 56.287 0.081 0.000 0.928 298 K CB -0.525 32.008 32.500 0.054 0.000 0.713 298 K HN 0.341 nan 8.250 nan 0.000 0.442 299 D N 0.740 121.202 120.400 0.104 0.000 2.144 299 D HA -0.083 4.575 4.640 0.030 0.000 0.199 299 D C 2.024 178.444 176.300 0.200 0.000 0.984 299 D CA 0.716 54.809 54.000 0.155 0.000 0.834 299 D CB -0.171 40.727 40.800 0.164 0.000 0.955 299 D HN 0.186 nan 8.370 nan 0.000 0.465 300 I N 0.962 121.638 120.570 0.176 0.000 2.252 300 I HA -0.215 3.973 4.170 0.030 0.000 0.245 300 I C 2.179 178.430 176.117 0.223 0.000 1.102 300 I CA 1.037 62.451 61.300 0.191 0.000 1.385 300 I CB -0.218 37.868 38.000 0.144 0.000 1.064 300 I HN -0.003 nan 8.210 nan 0.000 0.414 301 E N 0.146 120.443 120.200 0.160 0.000 2.077 301 E HA -0.103 4.265 4.350 0.030 0.000 0.193 301 E C 0.388 177.143 176.600 0.258 0.000 0.989 301 E CA 0.992 57.489 56.400 0.161 0.000 0.800 301 E CB 0.065 29.819 29.700 0.090 0.000 0.746 301 E HN 0.225 nan 8.360 nan 0.000 0.452 302 S N 1.062 116.889 115.700 0.210 0.000 2.356 302 S HA 0.178 4.666 4.470 0.030 0.000 0.171 302 S C -2.625 172.057 174.600 0.137 0.000 1.399 302 S CA -0.965 57.336 58.200 0.169 0.000 1.225 302 S CB 1.536 64.805 63.200 0.115 0.000 1.271 302 S HN 0.063 nan 8.310 nan 0.000 0.427 303 P HA 0.305 nan 4.420 nan 0.000 0.282 303 P C -0.318 177.049 177.300 0.112 0.000 1.262 303 P CA -0.268 62.931 63.100 0.165 0.000 0.773 303 P CB 0.814 32.567 31.700 0.089 0.000 0.879 304 E N 2.841 123.208 120.200 0.279 0.000 2.392 304 E HA 0.149 4.517 4.350 0.030 0.000 0.264 304 E C -0.462 176.193 176.600 0.092 0.000 1.024 304 E CA -0.266 56.236 56.400 0.171 0.000 0.903 304 E CB -0.015 29.797 29.700 0.187 0.000 0.963 304 E HN 0.245 nan 8.360 nan 0.000 0.432 305 I N 5.234 125.800 120.570 -0.007 0.000 2.406 305 I HA 0.003 4.191 4.170 0.030 0.000 0.293 305 I C 0.904 176.991 176.117 -0.051 0.000 1.101 305 I CA 0.182 61.442 61.300 -0.067 0.000 1.334 305 I CB 0.649 38.596 38.000 -0.087 0.000 1.421 305 I HN 0.472 nan 8.210 nan 0.000 0.513 306 V N 4.935 124.791 119.914 -0.096 0.000 3.528 306 V HA 0.347 4.485 4.120 0.030 0.000 0.294 306 V C 0.209 176.209 176.094 -0.157 0.000 1.404 306 V CA -0.125 62.104 62.300 -0.119 0.000 1.065 306 V CB 0.027 31.748 31.823 -0.169 0.000 0.904 306 V HN 0.426 nan 8.190 nan 0.000 0.435 307 V N -2.073 117.768 119.914 -0.122 0.000 2.577 307 V HA 0.627 4.766 4.120 0.030 0.000 0.303 307 V C -0.983 175.075 176.094 -0.060 0.000 1.042 307 V CA -0.512 61.739 62.300 -0.083 0.000 0.872 307 V CB 1.858 33.643 31.823 -0.063 0.000 0.998 307 V HN 0.278 nan 8.190 nan 0.000 0.423 308 Q N 3.106 122.880 119.800 -0.043 0.000 2.347 308 Q HA 0.661 5.019 4.340 0.030 0.000 0.262 308 Q C 0.108 176.093 176.000 -0.026 0.000 0.980 308 Q CA -0.351 55.428 55.803 -0.040 0.000 0.867 308 Q CB 1.998 30.713 28.738 -0.039 0.000 1.242 308 Q HN 1.149 nan 8.270 nan 0.000 0.453 309 A N 2.679 125.484 122.820 -0.025 0.000 2.440 309 A HA 0.329 4.667 4.320 0.030 0.000 0.251 309 A C 0.289 177.865 177.584 -0.013 0.000 1.089 309 A CA -0.165 51.865 52.037 -0.011 0.000 0.779 309 A CB 0.144 19.140 19.000 -0.007 0.000 1.022 309 A HN 0.669 nan 8.150 nan 0.000 0.492 310 T N 0.078 114.627 114.554 -0.008 0.000 2.799 310 T HA 0.494 4.862 4.350 0.030 0.000 0.286 310 T C -0.258 174.439 174.700 -0.005 0.000 0.973 310 T CA -0.688 61.406 62.100 -0.011 0.000 1.035 310 T CB 1.114 69.974 68.868 -0.013 0.000 0.932 310 T HN 0.444 nan 8.240 nan 0.000 0.469 311 V N 5.540 125.450 119.914 -0.007 0.000 2.299 311 V HA 0.198 4.336 4.120 0.030 0.000 0.255 311 V C 0.857 176.950 176.094 -0.002 0.000 1.100 311 V CA -0.636 61.662 62.300 -0.002 0.000 0.938 311 V CB -0.969 30.851 31.823 -0.005 0.000 1.139 311 V HN 0.799 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 4.358 4.340 0.030 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