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 3al4_1_C DATA FIRST_RESID 7 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETPSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADTYVF DATA SEQUENCE VGSSRYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN I 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.298 176.300 -0.003 0.000 2.045 7 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 7 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 8 T N -1.177 113.375 114.554 -0.003 0.000 2.916 8 T HA 0.611 4.961 4.350 0.001 0.000 0.298 8 T C -1.174 173.523 174.700 -0.004 0.000 1.031 8 T CA -0.871 61.227 62.100 -0.004 0.000 0.993 8 T CB 2.609 71.474 68.868 -0.006 0.000 1.045 8 T HN 0.063 nan 8.240 nan 0.000 0.454 9 L N 3.178 124.400 121.223 -0.003 0.000 2.372 9 L HA 0.738 5.079 4.340 0.001 0.000 0.273 9 L C -0.887 175.982 176.870 -0.002 0.000 0.989 9 L CA -0.489 54.350 54.840 -0.002 0.000 0.841 9 L CB 0.510 42.570 42.059 0.000 0.000 1.225 9 L HN 1.048 nan 8.230 nan 0.000 0.414 10 C N 4.413 123.710 119.300 -0.006 0.000 2.407 10 C HA 0.699 5.160 4.460 0.001 0.000 0.366 10 C C 0.097 175.083 174.990 -0.007 0.000 1.213 10 C CA -0.852 58.161 59.018 -0.009 0.000 2.011 10 C CB 1.442 29.171 27.740 -0.018 0.000 2.306 10 C HN 0.722 nan 8.230 nan 0.000 0.527 11 I N 1.037 121.604 120.570 -0.004 0.000 2.582 11 I HA 0.708 4.879 4.170 0.001 0.000 0.292 11 I C 0.336 176.452 176.117 -0.003 0.000 1.066 11 I CA 0.146 61.451 61.300 0.008 0.000 1.053 11 I CB 1.928 39.946 38.000 0.029 0.000 1.241 11 I HN 0.866 nan 8.210 nan 0.000 0.421 12 G N 3.655 112.450 108.800 -0.009 0.000 2.682 12 G HA2 0.630 4.591 3.960 0.001 0.000 0.303 12 G HA3 0.630 4.591 3.960 0.001 0.000 0.303 12 G C -1.800 173.111 174.900 0.019 0.000 1.341 12 G CA -0.465 44.579 45.100 -0.093 0.000 0.784 12 G HN 0.569 nan 8.290 nan 0.000 0.497 13 Y N -1.840 118.481 120.300 0.034 0.000 2.968 13 Y HA 0.827 5.377 4.550 0.001 0.000 0.316 13 Y C 0.206 176.159 175.900 0.089 0.000 1.359 13 Y CA -1.273 56.865 58.100 0.064 0.000 1.107 13 Y CB 0.464 38.962 38.460 0.063 0.000 1.374 13 Y HN 0.741 nan 8.280 nan 0.000 0.621 14 H N 0.297 119.522 119.070 0.259 0.000 2.508 14 H HA 0.801 5.358 4.556 0.001 0.000 0.344 14 H C -1.165 174.260 175.328 0.161 0.000 1.192 14 H CA -0.147 55.992 56.048 0.152 0.000 1.290 14 H CB 1.402 31.257 29.762 0.154 0.000 1.571 14 H HN 0.971 nan 8.280 nan 0.000 0.555 15 A N 2.808 125.337 122.820 -0.485 0.000 2.612 15 A HA 0.532 4.852 4.320 0.001 0.000 0.293 15 A C -1.423 175.979 177.584 -0.304 0.000 1.075 15 A CA -0.445 51.476 52.037 -0.194 0.000 0.680 15 A CB 1.470 20.398 19.000 -0.119 0.000 1.279 15 A HN 1.017 nan 8.150 nan 0.000 0.411 16 N N -0.835 117.825 118.700 -0.066 0.000 3.378 16 N HA 0.218 4.958 4.740 0.001 0.000 0.294 16 N C -0.631 174.868 175.510 -0.019 0.000 1.544 16 N CA -0.141 52.895 53.050 -0.024 0.000 0.872 16 N CB -0.054 38.487 38.487 0.090 0.000 1.670 16 N HN 0.479 nan 8.380 nan 0.000 0.551 17 N N -1.340 117.351 118.700 -0.014 0.000 2.362 17 N HA 0.103 4.844 4.740 0.001 0.000 0.204 17 N C -0.528 174.966 175.510 -0.025 0.000 1.166 17 N CA -0.262 52.778 53.050 -0.017 0.000 0.831 17 N CB -0.157 38.323 38.487 -0.012 0.000 1.008 17 N HN 0.473 nan 8.380 nan 0.000 0.472 18 S N -0.093 115.584 115.700 -0.039 0.000 2.549 18 S HA 0.171 4.642 4.470 0.001 0.000 0.279 18 S C 1.057 175.638 174.600 -0.032 0.000 1.321 18 S CA -0.113 58.054 58.200 -0.055 0.000 1.054 18 S CB 0.342 63.480 63.200 -0.105 0.000 0.899 18 S HN 0.529 nan 8.310 nan 0.000 0.497 19 T N 0.655 115.193 114.554 -0.027 0.000 3.044 19 T HA 0.221 4.572 4.350 0.001 0.000 0.260 19 T C -0.164 174.527 174.700 -0.014 0.000 1.019 19 T CA -0.499 61.592 62.100 -0.016 0.000 0.921 19 T CB -0.202 68.659 68.868 -0.013 0.000 1.053 19 T HN 0.485 nan 8.240 nan 0.000 0.533 20 D N 4.109 124.497 120.400 -0.020 0.000 2.533 20 D HA 0.204 4.844 4.640 0.001 0.000 0.236 20 D C 0.421 176.717 176.300 -0.006 0.000 1.137 20 D CA 0.875 54.867 54.000 -0.013 0.000 0.867 20 D CB 0.874 41.664 40.800 -0.017 0.000 1.170 20 D HN 0.561 nan 8.370 nan 0.000 0.474 21 T N -1.335 113.217 114.554 -0.003 0.000 2.861 21 T HA 0.643 4.993 4.350 0.001 0.000 0.287 21 T C -0.003 174.697 174.700 -0.001 0.000 1.003 21 T CA -0.970 61.129 62.100 -0.001 0.000 0.977 21 T CB 1.424 70.290 68.868 -0.003 0.000 0.996 21 T HN 0.203 nan 8.240 nan 0.000 0.448 22 V N -0.921 118.993 119.914 0.000 0.000 3.126 22 V HA 0.873 4.994 4.120 0.001 0.000 0.314 22 V C -1.458 174.633 176.094 -0.005 0.000 1.138 22 V CA -1.029 61.270 62.300 -0.001 0.000 1.034 22 V CB 2.087 33.912 31.823 0.003 0.000 1.075 22 V HN 0.846 nan 8.190 nan 0.000 0.442 23 D N 1.082 121.477 120.400 -0.009 0.000 2.269 23 D HA 0.765 5.406 4.640 0.001 0.000 0.244 23 D C 0.112 176.404 176.300 -0.012 0.000 0.992 23 D CA 0.120 54.113 54.000 -0.012 0.000 0.894 23 D CB 2.089 42.879 40.800 -0.017 0.000 1.248 23 D HN 1.132 nan 8.370 nan 0.000 0.468 24 T N -3.099 111.448 114.554 -0.013 0.000 2.807 24 T HA 0.389 4.739 4.350 0.001 0.000 0.277 24 T C 1.100 175.791 174.700 -0.015 0.000 1.006 24 T CA -0.673 61.419 62.100 -0.013 0.000 1.006 24 T CB 0.475 69.335 68.868 -0.012 0.000 1.274 24 T HN -0.024 nan 8.240 nan 0.000 0.569 25 V N 0.433 120.338 119.914 -0.015 0.000 2.515 25 V HA -0.010 4.110 4.120 0.001 0.000 0.250 25 V C 2.160 178.246 176.094 -0.013 0.000 1.058 25 V CA 1.073 63.364 62.300 -0.015 0.000 1.064 25 V CB -1.002 30.813 31.823 -0.014 0.000 0.675 25 V HN 0.614 nan 8.190 nan 0.000 0.461 26 L N -0.845 120.371 121.223 -0.012 0.000 2.416 26 L HA 0.359 4.699 4.340 0.001 0.000 0.216 26 L C 0.831 177.694 176.870 -0.010 0.000 1.098 26 L CA 0.793 55.627 54.840 -0.011 0.000 0.840 26 L CB -0.404 41.649 42.059 -0.011 0.000 0.981 26 L HN 0.445 nan 8.230 nan 0.000 0.462 27 E N -0.700 119.493 120.200 -0.011 0.000 2.366 27 E HA 0.357 4.707 4.350 0.001 0.000 0.278 27 E C -0.942 175.652 176.600 -0.010 0.000 0.923 27 E CA -0.594 55.800 56.400 -0.009 0.000 0.761 27 E CB 1.950 31.644 29.700 -0.009 0.000 1.231 27 E HN -0.092 nan 8.360 nan 0.000 0.443 28 K N 1.797 122.191 120.400 -0.009 0.000 2.123 28 K HA 0.374 4.694 4.320 0.001 0.000 0.248 28 K C -0.532 176.064 176.600 -0.007 0.000 0.969 28 K CA -0.801 55.481 56.287 -0.010 0.000 0.882 28 K CB 0.885 33.379 32.500 -0.010 0.000 1.080 28 K HN 0.533 nan 8.250 nan 0.000 0.441 29 N N 0.692 119.387 118.700 -0.008 0.000 2.678 29 N HA -0.176 4.564 4.740 0.001 0.000 0.268 29 N C -1.171 174.337 175.510 -0.003 0.000 1.010 29 N CA 0.430 53.476 53.050 -0.006 0.000 0.784 29 N CB -0.804 37.680 38.487 -0.006 0.000 0.905 29 N HN 0.163 nan 8.380 nan 0.000 0.552 30 V N 1.460 121.372 119.914 -0.003 0.000 2.383 30 V HA 0.151 4.271 4.120 0.001 0.000 0.275 30 V C 0.913 177.008 176.094 0.003 0.000 1.036 30 V CA -0.423 61.877 62.300 -0.000 0.000 0.889 30 V CB 1.782 33.603 31.823 -0.002 0.000 0.985 30 V HN 0.222 nan 8.190 nan 0.000 0.459 31 T N 5.696 120.254 114.554 0.006 0.000 2.834 31 T HA 0.396 4.746 4.350 0.001 0.000 0.298 31 T C 0.016 174.725 174.700 0.015 0.000 0.966 31 T CA -0.102 62.003 62.100 0.007 0.000 1.141 31 T CB 0.780 69.653 68.868 0.007 0.000 0.905 31 T HN 0.677 nan 8.240 nan 0.000 0.535 32 V N 1.181 121.103 119.914 0.014 0.000 2.919 32 V HA 0.620 4.741 4.120 0.001 0.000 0.316 32 V C 1.333 177.437 176.094 0.018 0.000 1.077 32 V CA -0.597 61.721 62.300 0.029 0.000 0.977 32 V CB 1.259 33.102 31.823 0.034 0.000 1.039 32 V HN 0.850 nan 8.190 nan 0.000 0.441 33 T N -0.593 113.997 114.554 0.061 0.000 2.821 33 T HA 0.040 4.390 4.350 0.001 0.000 0.267 33 T C 0.550 175.049 174.700 -0.334 0.000 1.046 33 T CA 1.535 63.628 62.100 -0.012 0.000 1.139 33 T CB -0.521 68.508 68.868 0.269 0.000 0.871 33 T HN 0.899 nan 8.240 nan 0.000 0.454 34 H N 0.022 119.107 119.070 0.025 0.000 2.961 34 H HA 0.723 5.279 4.556 0.001 0.000 0.371 34 H C -0.657 174.675 175.328 0.006 0.000 1.190 34 H CA -0.403 55.650 56.048 0.008 0.000 1.138 34 H CB 2.210 31.965 29.762 -0.011 0.000 1.816 34 H HN 0.451 nan 8.280 nan 0.000 0.551 35 S N 0.093 115.864 115.700 0.119 0.000 2.615 35 S HA 0.676 5.147 4.470 0.001 0.000 0.268 35 S C -1.272 173.360 174.600 0.053 0.000 1.146 35 S CA -0.497 57.744 58.200 0.068 0.000 0.818 35 S CB 0.886 64.111 63.200 0.041 0.000 1.111 35 S HN 0.956 nan 8.310 nan 0.000 0.465 36 V N -1.015 118.924 119.914 0.041 0.000 2.962 36 V HA 0.694 4.814 4.120 0.001 0.000 0.313 36 V C -0.710 175.405 176.094 0.034 0.000 1.099 36 V CA -0.919 61.402 62.300 0.035 0.000 0.971 36 V CB 1.665 33.507 31.823 0.031 0.000 1.028 36 V HN 1.087 nan 8.190 nan 0.000 0.430 37 N N 1.654 120.374 118.700 0.033 0.000 2.422 37 N HA 0.499 5.239 4.740 0.001 0.000 0.266 37 N C 0.337 175.880 175.510 0.055 0.000 1.007 37 N CA -0.701 52.373 53.050 0.040 0.000 0.941 37 N CB 1.507 40.014 38.487 0.033 0.000 1.115 37 N HN 0.809 nan 8.380 nan 0.000 0.492 38 L N 2.899 124.171 121.223 0.082 0.000 2.558 38 L HA 0.162 4.502 4.340 0.001 0.000 0.225 38 L C 0.139 177.115 176.870 0.177 0.000 1.128 38 L CA 0.144 55.062 54.840 0.131 0.000 0.868 38 L CB 0.109 42.291 42.059 0.205 0.000 1.006 38 L HN 0.509 nan 8.230 nan 0.000 0.454 39 L N 0.688 121.989 121.223 0.130 0.000 2.272 39 L HA 0.355 4.696 4.340 0.001 0.000 0.289 39 L C -0.079 176.842 176.870 0.085 0.000 1.032 39 L CA -0.319 54.598 54.840 0.128 0.000 0.810 39 L CB 1.092 43.197 42.059 0.077 0.000 1.205 39 L HN -0.118 nan 8.230 nan 0.000 0.422 40 E N 2.840 123.093 120.200 0.089 0.000 2.229 40 E HA 0.298 4.649 4.350 0.001 0.000 0.283 40 E C -0.861 175.788 176.600 0.082 0.000 1.030 40 E CA -0.075 56.367 56.400 0.070 0.000 0.836 40 E CB 0.767 30.503 29.700 0.061 0.000 1.068 40 E HN 0.606 nan 8.360 nan 0.000 0.401 41 D N 3.466 123.909 120.400 0.072 0.000 2.837 41 D HA 0.200 4.840 4.640 0.001 0.000 0.340 41 D C -0.662 175.690 176.300 0.087 0.000 1.451 41 D CA -0.452 53.599 54.000 0.085 0.000 0.798 41 D CB -0.108 40.729 40.800 0.063 0.000 1.169 41 D HN 0.197 nan 8.370 nan 0.000 0.449 42 K N 0.629 121.080 120.400 0.084 0.000 2.652 42 K HA 0.305 4.625 4.320 0.001 0.000 0.249 42 K C -1.391 175.241 176.600 0.053 0.000 0.986 42 K CA -0.580 55.726 56.287 0.031 0.000 0.867 42 K CB 1.248 33.742 32.500 -0.009 0.000 1.201 42 K HN 0.348 nan 8.250 nan 0.000 0.450 43 H N -0.096 118.977 119.070 0.005 0.000 2.595 43 H HA 0.307 4.863 4.556 0.000 0.000 0.346 43 H C 0.391 175.705 175.328 -0.024 0.000 1.181 43 H CA -0.870 55.173 56.048 -0.008 0.000 1.242 43 H CB 1.049 30.807 29.762 -0.007 0.000 1.652 43 H HN 0.604 nan 8.280 nan 0.000 0.548 44 N N 0.424 119.128 118.700 0.006 0.000 2.398 44 N HA 0.056 4.797 4.740 0.001 0.000 0.188 44 N C 0.751 176.226 175.510 -0.058 0.000 1.122 44 N CA 0.048 53.054 53.050 -0.074 0.000 0.866 44 N CB 0.213 38.664 38.487 -0.061 0.000 0.970 44 N HN 0.987 nan 8.380 nan 0.000 0.462 45 G N 0.805 109.697 108.800 0.153 0.000 2.225 45 G HA2 -0.322 3.638 3.960 0.001 0.000 0.267 45 G HA3 -0.322 3.638 3.960 0.001 0.000 0.267 45 G C -0.442 174.480 174.900 0.036 0.000 1.024 45 G CA 0.403 45.619 45.100 0.193 0.000 0.784 45 G HN 0.489 nan 8.290 nan 0.000 0.507 46 K N -0.595 119.801 120.400 -0.007 0.000 2.316 46 K HA 0.604 4.924 4.320 0.001 0.000 0.251 46 K C 0.287 176.909 176.600 0.037 0.000 0.934 46 K CA -0.997 55.258 56.287 -0.052 0.000 0.802 46 K CB 1.853 34.211 32.500 -0.238 0.000 1.171 46 K HN 0.072 nan 8.250 nan 0.000 0.426 47 L N 3.691 124.971 121.223 0.095 0.000 2.356 47 L HA 0.214 4.555 4.340 0.001 0.000 0.282 47 L C -0.237 176.739 176.870 0.178 0.000 1.132 47 L CA -0.624 54.302 54.840 0.143 0.000 0.923 47 L CB -0.325 41.838 42.059 0.174 0.000 1.278 47 L HN 0.663 nan 8.230 nan 0.000 0.436 48 c N 1.798 120.494 118.600 0.160 0.000 2.365 48 c HA 0.353 4.924 4.570 0.001 0.000 0.374 48 c C 0.822 175.031 174.090 0.200 0.000 1.318 48 c CA -1.105 55.313 56.329 0.147 0.000 2.239 48 c CB 1.010 43.575 42.510 0.091 0.000 2.144 48 c HN 0.632 nan 8.230 nan 0.000 0.581 49 K N 0.500 120.983 120.400 0.139 0.000 2.237 49 K HA 0.258 4.579 4.320 0.001 0.000 0.270 49 K C 0.554 177.247 176.600 0.154 0.000 1.015 49 K CA -0.337 56.036 56.287 0.144 0.000 0.949 49 K CB 0.646 33.192 32.500 0.077 0.000 0.976 49 K HN 0.551 nan 8.250 nan 0.000 0.472 50 L N 1.787 123.124 121.223 0.188 0.000 2.200 50 L HA 0.003 4.343 4.340 0.001 0.000 0.200 50 L C 1.989 178.904 176.870 0.075 0.000 1.072 50 L CA 0.922 55.845 54.840 0.138 0.000 0.787 50 L CB 0.155 42.327 42.059 0.189 0.000 0.957 50 L HN 0.618 nan 8.230 nan 0.000 0.459 51 R N -1.332 119.211 120.500 0.071 0.000 1.921 51 R HA 0.215 4.555 4.340 0.001 0.000 0.190 51 R C 1.407 177.731 176.300 0.040 0.000 1.595 51 R CA 0.799 56.925 56.100 0.043 0.000 1.236 51 R CB -0.535 29.786 30.300 0.034 0.000 1.010 51 R HN 0.240 nan 8.270 nan 0.000 0.482 52 G N 0.848 109.670 108.800 0.038 0.000 3.581 52 G HA2 0.148 4.108 3.960 0.001 0.000 0.248 52 G HA3 0.148 4.108 3.960 0.001 0.000 0.248 52 G C -0.331 174.590 174.900 0.035 0.000 1.037 52 G CA -0.069 45.051 45.100 0.033 0.000 0.902 52 G HN 0.166 nan 8.290 nan 0.000 0.512 53 V N 0.725 120.664 119.914 0.041 0.000 2.612 53 V HA 0.865 4.985 4.120 0.001 0.000 0.301 53 V C 0.177 176.295 176.094 0.041 0.000 1.046 53 V CA -0.373 61.950 62.300 0.038 0.000 0.946 53 V CB 1.293 33.134 31.823 0.031 0.000 1.003 53 V HN 0.428 nan 8.190 nan 0.000 0.459 54 A N 7.379 130.210 122.820 0.018 0.000 2.304 54 A HA 0.808 5.128 4.320 0.001 0.000 0.271 54 A C -2.392 175.120 177.584 -0.120 0.000 1.091 54 A CA -1.583 50.436 52.037 -0.031 0.000 0.812 54 A CB 0.143 19.121 19.000 -0.037 0.000 1.056 54 A HN 0.861 nan 8.150 nan 0.000 0.489 55 P HA 0.220 nan 4.420 nan 0.000 0.274 55 P C -0.811 176.217 177.300 -0.452 0.000 1.237 55 P CA -0.313 62.367 63.100 -0.699 0.000 0.793 55 P CB 0.660 31.636 31.700 -1.208 0.000 0.977 56 L N 3.062 123.921 121.223 -0.606 0.000 2.268 56 L HA 0.271 4.611 4.340 0.001 0.000 0.289 56 L C -0.028 176.442 176.870 -0.666 0.000 1.064 56 L CA -0.260 54.110 54.840 -0.783 0.000 0.824 56 L CB -0.769 40.322 42.059 -1.614 0.000 1.202 56 L HN 0.398 nan 8.230 nan 0.000 0.433 57 H N 5.966 124.718 119.070 -0.531 0.000 2.552 57 H HA 0.248 4.804 4.556 0.000 0.000 0.311 57 H C 0.396 175.470 175.328 -0.423 0.000 1.071 57 H CA -0.121 55.683 56.048 -0.406 0.000 1.307 57 H CB 1.359 30.958 29.762 -0.273 0.000 1.416 57 H HN 0.780 nan 8.280 nan 0.000 0.464 58 L N 4.035 124.914 121.223 -0.573 0.000 2.529 58 L HA 0.122 4.463 4.340 0.001 0.000 0.223 58 L C 1.852 178.592 176.870 -0.215 0.000 1.113 58 L CA 0.564 55.149 54.840 -0.425 0.000 0.861 58 L CB -0.080 41.707 42.059 -0.452 0.000 1.012 58 L HN 0.940 nan 8.230 nan 0.000 0.461 59 G N 1.463 110.153 108.800 -0.182 0.000 2.602 59 G HA2 -0.481 3.480 3.960 0.001 0.000 0.310 59 G HA3 -0.481 3.480 3.960 0.001 0.000 0.310 59 G C 0.827 175.700 174.900 -0.045 0.000 1.183 59 G CA 0.863 45.986 45.100 0.037 0.000 0.979 59 G HN 0.235 nan 8.290 nan 0.000 0.545 60 K N 0.692 121.080 120.400 -0.020 0.000 2.486 60 K HA 0.310 4.630 4.320 0.001 0.000 0.194 60 K C 0.778 177.359 176.600 -0.032 0.000 1.033 60 K CA 0.858 57.133 56.287 -0.020 0.000 1.004 60 K CB -0.478 32.020 32.500 -0.003 0.000 0.798 60 K HN 0.619 nan 8.250 nan 0.000 0.495 61 c N 1.127 119.696 118.600 -0.052 0.000 2.401 61 c HA 0.516 5.086 4.570 0.001 0.000 0.356 61 c C -0.215 173.830 174.090 -0.074 0.000 1.192 61 c CA -1.171 55.135 56.329 -0.038 0.000 2.028 61 c CB 1.036 43.546 42.510 0.001 0.000 2.344 61 c HN 0.626 nan 8.230 nan 0.000 0.525 62 N N 0.306 118.984 118.700 -0.038 0.000 2.525 62 N HA 0.420 5.160 4.740 0.001 0.000 0.288 62 N C 0.713 176.232 175.510 0.015 0.000 1.242 62 N CA -0.857 52.168 53.050 -0.042 0.000 0.905 62 N CB 0.217 38.697 38.487 -0.012 0.000 1.258 62 N HN 0.372 nan 8.380 nan 0.000 0.551 63 I N -0.177 120.405 120.570 0.019 0.000 2.145 63 I HA -0.330 3.841 4.170 0.001 0.000 0.244 63 I C 2.257 178.446 176.117 0.120 0.000 1.075 63 I CA 2.050 63.409 61.300 0.099 0.000 1.332 63 I CB -1.971 36.011 38.000 -0.031 0.000 1.033 63 I HN 0.773 nan 8.210 nan 0.000 0.410 64 A N 1.066 123.923 122.820 0.063 0.000 1.859 64 A HA -0.186 4.134 4.320 0.001 0.000 0.217 64 A C 2.550 180.102 177.584 -0.054 0.000 1.198 64 A CA 2.405 54.367 52.037 -0.124 0.000 0.629 64 A CB -1.505 17.247 19.000 -0.413 0.000 0.830 64 A HN 0.454 nan 8.150 nan 0.000 0.446 65 G N -1.874 106.920 108.800 -0.010 0.000 2.418 65 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 65 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 65 G C 1.391 176.336 174.900 0.075 0.000 1.158 65 G CA 1.211 46.332 45.100 0.036 0.000 0.771 65 G HN 0.755 nan 8.290 nan 0.000 0.545 66 W N 1.541 122.785 121.300 -0.093 0.000 2.358 66 W HA 0.013 4.674 4.660 0.000 0.000 0.303 66 W C 2.218 178.695 176.519 -0.070 0.000 1.208 66 W CA 1.468 58.749 57.345 -0.106 0.000 1.274 66 W CB -0.244 29.101 29.460 -0.191 0.000 1.138 66 W HN 0.206 nan 8.180 nan 0.000 0.515 67 I N 0.126 120.424 120.570 -0.455 0.000 2.406 67 I HA -0.230 3.941 4.170 0.001 0.000 0.249 67 I C 2.392 178.368 176.117 -0.235 0.000 1.122 67 I CA 0.881 61.786 61.300 -0.659 0.000 1.431 67 I CB -0.851 36.824 38.000 -0.542 0.000 1.087 67 I HN -0.034 nan 8.210 nan 0.000 0.424 68 L N 1.019 122.132 121.223 -0.184 0.000 2.141 68 L HA -0.023 4.318 4.340 0.001 0.000 0.209 68 L C 1.373 178.193 176.870 -0.083 0.000 1.094 68 L CA 1.153 55.847 54.840 -0.244 0.000 0.763 68 L CB -0.666 41.031 42.059 -0.605 0.000 0.908 68 L HN 0.590 nan 8.230 nan 0.000 0.437 69 G N 0.666 109.455 108.800 -0.018 0.000 2.288 69 G HA2 -0.233 3.727 3.960 0.001 0.000 0.205 69 G HA3 -0.233 3.727 3.960 0.001 0.000 0.205 69 G C -0.016 174.927 174.900 0.072 0.000 1.071 69 G CA -0.228 44.884 45.100 0.021 0.000 0.788 69 G HN 0.321 nan 8.290 nan 0.000 0.491 70 N N 0.537 119.304 118.700 0.112 0.000 2.357 70 N HA 0.106 4.846 4.740 0.001 0.000 0.257 70 N C -0.377 175.112 175.510 -0.035 0.000 1.250 70 N CA -0.719 52.355 53.050 0.039 0.000 0.862 70 N CB 1.070 39.593 38.487 0.060 0.000 1.066 70 N HN 0.073 nan 8.380 nan 0.000 0.468 71 P HA -0.135 nan 4.420 nan 0.000 0.218 71 P C 0.365 177.651 177.300 -0.024 0.000 1.146 71 P CA 1.319 64.308 63.100 -0.185 0.000 0.820 71 P CB 0.304 31.893 31.700 -0.184 0.000 0.778 72 E N -2.090 118.133 120.200 0.037 0.000 2.489 72 E HA 0.038 4.388 4.350 0.001 0.000 0.193 72 E C 0.167 176.800 176.600 0.055 0.000 1.057 72 E CA 0.285 56.728 56.400 0.072 0.000 0.866 72 E CB -0.383 29.351 29.700 0.057 0.000 0.916 72 E HN 0.225 nan 8.360 nan 0.000 0.500 73 c N 2.087 120.718 118.600 0.050 0.000 2.572 73 c HA 0.262 4.832 4.570 0.001 0.000 0.428 73 c C 0.790 174.934 174.090 0.090 0.000 1.269 73 c CA -0.653 55.720 56.329 0.073 0.000 1.640 73 c CB -1.092 41.480 42.510 0.103 0.000 1.977 73 c HN 0.242 nan 8.230 nan 0.000 0.571 74 E N 0.937 121.178 120.200 0.068 0.000 3.898 74 E HA 0.130 4.480 4.350 0.001 0.000 0.219 74 E C -0.608 176.026 176.600 0.057 0.000 1.207 74 E CA 0.023 56.460 56.400 0.062 0.000 1.240 74 E CB 0.369 30.101 29.700 0.054 0.000 1.239 74 E HN 0.451 nan 8.360 nan 0.000 0.422 75 S N 2.668 118.404 115.700 0.061 0.000 3.489 75 S HA 0.132 4.602 4.470 0.001 0.000 0.227 75 S C 0.607 175.225 174.600 0.029 0.000 1.360 75 S CA -0.499 57.719 58.200 0.030 0.000 0.934 75 S CB 0.355 63.554 63.200 -0.002 0.000 1.410 75 S HN 0.614 nan 8.310 nan 0.000 0.483 76 L N 2.302 123.544 121.223 0.032 0.000 4.111 76 L HA -0.370 3.970 4.340 0.001 0.000 0.428 76 L C 1.124 178.020 176.870 0.044 0.000 1.149 76 L CA 1.551 56.409 54.840 0.029 0.000 0.981 76 L CB -2.067 39.999 42.059 0.013 0.000 1.914 76 L HN 1.274 nan 8.230 nan 0.000 1.016 77 S N -3.775 111.964 115.700 0.064 0.000 2.857 77 S HA -0.262 4.208 4.470 0.001 0.000 0.268 77 S C 0.923 175.596 174.600 0.122 0.000 1.297 77 S CA 1.575 59.828 58.200 0.088 0.000 1.280 77 S CB -2.273 60.967 63.200 0.066 0.000 1.562 77 S HN 2.329 nan 8.310 nan 0.000 0.661 78 T N -0.520 114.097 114.554 0.105 0.000 0.546 78 T HA 0.263 4.613 4.350 0.001 0.000 0.774 78 T C 0.608 175.406 174.700 0.164 0.000 0.992 78 T CA 0.644 62.820 62.100 0.127 0.000 4.076 78 T CB -1.809 67.202 68.868 0.238 0.000 2.303 78 T HN 2.230 nan 8.240 nan 0.000 0.398 79 A N -0.024 122.939 122.820 0.239 0.000 2.637 79 A HA 0.925 5.245 4.320 0.001 0.000 0.258 79 A C 1.292 179.081 177.584 0.341 0.000 1.250 79 A CA 0.659 52.856 52.037 0.266 0.000 0.931 79 A CB 1.065 20.232 19.000 0.278 0.000 1.488 79 A HN 2.010 nan 8.150 nan 0.000 0.464 80 S N -1.968 113.900 115.700 0.281 0.000 2.651 80 S HA 0.403 4.874 4.470 0.001 0.000 0.259 80 S C 0.174 174.850 174.600 0.128 0.000 1.073 80 S CA 0.880 59.221 58.200 0.234 0.000 1.090 80 S CB -0.407 62.880 63.200 0.144 0.000 1.042 80 S HN 2.158 nan 8.310 nan 0.000 0.581 81 S N -0.210 115.552 115.700 0.103 0.000 2.595 81 S HA 0.714 5.184 4.470 0.001 0.000 0.270 81 S C -1.893 172.743 174.600 0.059 0.000 1.145 81 S CA -0.833 57.287 58.200 -0.134 0.000 0.825 81 S CB 0.189 63.328 63.200 -0.102 0.000 1.107 81 S HN 1.144 nan 8.310 nan 0.000 0.461 82 W N -0.082 121.170 121.300 -0.080 0.000 3.363 82 W HA 0.668 5.328 4.660 0.001 0.000 0.306 82 W C 0.425 176.886 176.519 -0.096 0.000 1.253 82 W CA -0.283 56.977 57.345 -0.141 0.000 1.195 82 W CB 0.433 29.741 29.460 -0.254 0.000 1.366 82 W HN 0.829 nan 8.180 nan 0.000 0.551 83 S N 0.590 116.369 115.700 0.132 0.000 2.395 83 S HA 0.156 4.626 4.470 0.001 0.000 0.225 83 S C 0.184 174.970 174.600 0.310 0.000 1.027 83 S CA 1.506 59.807 58.200 0.168 0.000 0.965 83 S CB -0.581 62.754 63.200 0.225 0.000 0.812 83 S HN 0.927 nan 8.310 nan 0.000 0.482 84 Y N -1.384 119.016 120.300 0.165 0.000 2.725 84 Y HA 0.758 5.309 4.550 0.000 0.000 0.333 84 Y C -1.482 174.424 175.900 0.011 0.000 1.242 84 Y CA -1.905 56.258 58.100 0.106 0.000 1.059 84 Y CB 0.731 39.197 38.460 0.010 0.000 1.306 84 Y HN -0.050 nan 8.280 nan 0.000 0.454 85 I N 2.399 122.960 120.570 -0.015 0.000 2.441 85 I HA 0.551 4.721 4.170 0.001 0.000 0.295 85 I C -1.056 174.940 176.117 -0.201 0.000 0.994 85 I CA -1.309 59.797 61.300 -0.323 0.000 1.144 85 I CB 1.996 39.774 38.000 -0.370 0.000 1.314 85 I HN 0.436 nan 8.210 nan 0.000 0.445 86 V N 5.554 125.258 119.914 -0.351 0.000 2.417 86 V HA 0.382 4.502 4.120 0.001 0.000 0.291 86 V C -0.236 175.579 176.094 -0.466 0.000 1.024 86 V CA -0.561 61.569 62.300 -0.284 0.000 0.861 86 V CB 1.604 33.310 31.823 -0.196 0.000 0.985 86 V HN 0.698 nan 8.190 nan 0.000 0.436 87 E N 2.021 122.023 120.200 -0.331 0.000 2.222 87 E HA 0.528 4.878 4.350 0.001 0.000 0.267 87 E C -0.398 176.058 176.600 -0.240 0.000 0.884 87 E CA -0.565 55.645 56.400 -0.317 0.000 0.764 87 E CB 2.012 31.583 29.700 -0.215 0.000 1.169 87 E HN 0.844 nan 8.360 nan 0.000 0.413 88 T N 0.651 115.072 114.554 -0.222 0.000 2.889 88 T HA 0.267 4.618 4.350 0.001 0.000 0.291 88 T C -2.021 172.634 174.700 -0.075 0.000 0.995 88 T CA -1.798 60.236 62.100 -0.109 0.000 1.092 88 T CB 1.366 70.201 68.868 -0.054 0.000 0.954 88 T HN 0.180 nan 8.240 nan 0.000 0.506 89 P HA 0.011 nan 4.420 nan 0.000 0.226 89 P C 0.935 178.218 177.300 -0.027 0.000 1.146 89 P CA 0.586 63.665 63.100 -0.035 0.000 0.773 89 P CB 0.183 31.869 31.700 -0.023 0.000 0.772 90 S N -0.963 114.722 115.700 -0.026 0.000 2.574 90 S HA 0.149 4.620 4.470 0.001 0.000 0.242 90 S C 0.257 174.844 174.600 -0.022 0.000 0.982 90 S CA -0.514 57.675 58.200 -0.018 0.000 0.977 90 S CB -0.766 62.429 63.200 -0.009 0.000 0.814 90 S HN 0.076 nan 8.310 nan 0.000 0.464 91 S N 0.853 116.531 115.700 -0.036 0.000 2.422 91 S HA 0.513 4.983 4.470 0.001 0.000 0.298 91 S C -0.435 174.148 174.600 -0.028 0.000 1.118 91 S CA -0.587 57.589 58.200 -0.040 0.000 1.083 91 S CB 1.196 64.353 63.200 -0.073 0.000 0.971 91 S HN 0.211 nan 8.310 nan 0.000 0.478 92 D N 2.274 122.663 120.400 -0.018 0.000 2.520 92 D HA 0.107 4.747 4.640 0.001 0.000 0.223 92 D C -0.504 175.792 176.300 -0.006 0.000 1.186 92 D CA -0.050 53.944 54.000 -0.011 0.000 0.821 92 D CB -0.022 40.774 40.800 -0.006 0.000 1.072 92 D HN 0.612 nan 8.370 nan 0.000 0.518 93 N N 0.908 119.606 118.700 -0.004 0.000 2.819 93 N HA 0.309 5.049 4.740 0.001 0.000 0.284 93 N C 0.740 176.256 175.510 0.010 0.000 1.196 93 N CA -0.267 52.787 53.050 0.006 0.000 1.114 93 N CB 0.966 39.461 38.487 0.012 0.000 1.437 93 N HN 0.077 nan 8.380 nan 0.000 0.518 94 G N -0.180 108.622 108.800 0.003 0.000 3.110 94 G HA2 0.037 3.997 3.960 0.001 0.000 0.207 94 G HA3 0.037 3.997 3.960 0.001 0.000 0.207 94 G C -0.139 174.773 174.900 0.021 0.000 1.841 94 G CA -0.187 44.904 45.100 -0.015 0.000 0.751 94 G HN 0.238 nan 8.290 nan 0.000 0.771 95 T N 1.588 116.134 114.554 -0.013 0.000 2.848 95 T HA 0.222 4.573 4.350 0.001 0.000 0.283 95 T C 1.629 176.421 174.700 0.153 0.000 0.919 95 T CA 0.172 62.315 62.100 0.072 0.000 1.071 95 T CB 0.094 68.985 68.868 0.037 0.000 0.912 95 T HN 0.591 nan 8.240 nan 0.000 0.570 96 c N 2.058 120.756 118.600 0.164 0.000 2.435 96 c HA 0.092 4.662 4.570 0.001 0.000 0.279 96 c C 1.183 175.359 174.090 0.143 0.000 1.321 96 c CA -0.590 55.781 56.329 0.071 0.000 1.752 96 c CB -1.395 41.077 42.510 -0.063 0.000 1.959 96 c HN 0.749 nan 8.230 nan 0.000 0.500 97 Y N 3.183 123.600 120.300 0.196 0.000 2.341 97 Y HA 0.458 5.009 4.550 0.001 0.000 0.340 97 Y C -2.309 173.747 175.900 0.261 0.000 0.997 97 Y CA -2.794 55.451 58.100 0.242 0.000 1.149 97 Y CB 0.658 39.309 38.460 0.318 0.000 1.171 97 Y HN 0.061 nan 8.280 nan 0.000 0.494 98 P HA 0.199 nan 4.420 nan 0.000 0.264 98 P C -0.276 177.240 177.300 0.359 0.000 1.183 98 P CA 0.643 63.895 63.100 0.253 0.000 0.763 98 P CB 0.668 32.429 31.700 0.102 0.000 0.807 99 G N 1.041 109.987 108.800 0.244 0.000 2.320 99 G HA2 0.310 4.271 3.960 0.001 0.000 0.297 99 G HA3 0.310 4.271 3.960 0.001 0.000 0.297 99 G C -2.130 172.849 174.900 0.131 0.000 1.344 99 G CA -0.601 44.586 45.100 0.144 0.000 0.851 99 G HN 0.446 nan 8.290 nan 0.000 0.567 100 D N -0.656 119.763 120.400 0.031 0.000 2.193 100 D HA 0.580 5.220 4.640 0.001 0.000 0.244 100 D C -1.002 175.321 176.300 0.037 0.000 1.064 100 D CA -0.462 53.561 54.000 0.040 0.000 0.845 100 D CB 1.255 42.049 40.800 -0.009 0.000 1.148 100 D HN 0.236 nan 8.370 nan 0.000 0.464 101 F N 5.366 125.302 119.950 -0.024 0.000 2.334 101 F HA 0.285 4.812 4.527 0.000 0.000 0.365 101 F C 0.087 175.892 175.800 0.008 0.000 1.124 101 F CA -1.094 56.882 58.000 -0.040 0.000 1.166 101 F CB 0.328 39.190 39.000 -0.231 0.000 1.355 101 F HN 0.205 nan 8.300 nan 0.000 0.532 102 I N 5.608 126.220 120.570 0.070 0.000 2.683 102 I HA -0.054 4.117 4.170 0.001 0.000 0.286 102 I C 0.453 176.810 176.117 0.399 0.000 1.175 102 I CA 0.217 61.577 61.300 0.100 0.000 1.429 102 I CB -0.165 37.733 38.000 -0.169 0.000 1.371 102 I HN 0.623 nan 8.210 nan 0.000 0.569 103 D N 4.495 125.103 120.400 0.347 0.000 2.708 103 D HA -0.291 4.349 4.640 0.001 0.000 0.236 103 D C 0.841 177.497 176.300 0.592 0.000 1.146 103 D CA 0.700 54.955 54.000 0.424 0.000 0.662 103 D CB -1.283 39.743 40.800 0.377 0.000 1.059 103 D HN 0.705 nan 8.370 nan 0.000 0.428 104 Y N 0.875 121.343 120.300 0.279 0.000 2.133 104 Y HA -0.158 4.393 4.550 0.001 0.000 0.287 104 Y C 1.989 177.828 175.900 -0.101 0.000 1.134 104 Y CA 2.233 60.311 58.100 -0.037 0.000 1.133 104 Y CB -0.008 38.331 38.460 -0.202 0.000 0.987 104 Y HN -0.010 nan 8.280 nan 0.000 0.502 105 E N 0.319 120.429 120.200 -0.150 0.000 2.118 105 E HA -0.180 4.171 4.350 0.001 0.000 0.195 105 E C 2.083 178.594 176.600 -0.149 0.000 0.992 105 E CA 1.461 57.715 56.400 -0.244 0.000 0.804 105 E CB -0.221 29.432 29.700 -0.079 0.000 0.741 105 E HN 0.459 nan 8.360 nan 0.000 0.458 106 E N 0.157 120.373 120.200 0.026 0.000 2.051 106 E HA -0.156 4.195 4.350 0.001 0.000 0.192 106 E C 2.092 178.695 176.600 0.004 0.000 0.991 106 E CA 0.586 57.056 56.400 0.117 0.000 0.799 106 E CB -0.322 29.574 29.700 0.326 0.000 0.748 106 E HN 0.189 nan 8.360 nan 0.000 0.449 107 L N 1.591 122.736 121.223 -0.131 0.000 2.012 107 L HA -0.199 4.142 4.340 0.001 0.000 0.210 107 L C 2.293 178.911 176.870 -0.420 0.000 1.073 107 L CA 1.764 56.239 54.840 -0.609 0.000 0.748 107 L CB -0.319 41.189 42.059 -0.918 0.000 0.891 107 L HN -0.027 nan 8.230 nan 0.000 0.431 108 R N -0.672 119.563 120.500 -0.442 0.000 2.091 108 R HA -0.220 4.120 4.340 0.001 0.000 0.238 108 R C 2.217 178.400 176.300 -0.194 0.000 1.136 108 R CA 1.513 57.393 56.100 -0.367 0.000 0.959 108 R CB -0.456 29.534 30.300 -0.516 0.000 0.856 108 R HN 0.390 nan 8.270 nan 0.000 0.437 109 E N 1.021 121.129 120.200 -0.154 0.000 2.110 109 E HA -0.186 4.164 4.350 0.001 0.000 0.193 109 E C 1.921 178.504 176.600 -0.029 0.000 0.988 109 E CA 1.501 57.860 56.400 -0.068 0.000 0.804 109 E CB 0.069 29.748 29.700 -0.036 0.000 0.745 109 E HN 0.304 nan 8.360 nan 0.000 0.458 110 Q N -0.690 119.085 119.800 -0.042 0.000 2.172 110 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 110 Q C 1.611 177.620 176.000 0.015 0.000 0.964 110 Q CA 0.668 56.468 55.803 -0.005 0.000 0.855 110 Q CB 0.024 28.754 28.738 -0.014 0.000 0.918 110 Q HN 0.290 nan 8.270 nan 0.000 0.444 111 L N 1.373 122.599 121.223 0.006 0.000 2.492 111 L HA -0.017 4.323 4.340 0.001 0.000 0.223 111 L C 2.434 179.455 176.870 0.253 0.000 1.132 111 L CA 1.171 56.097 54.840 0.143 0.000 0.850 111 L CB -1.030 41.114 42.059 0.142 0.000 0.966 111 L HN 0.199 nan 8.230 nan 0.000 0.454 112 S N -2.170 113.604 115.700 0.124 0.000 2.387 112 S HA -0.111 4.359 4.470 0.001 0.000 0.230 112 S C 1.191 175.947 174.600 0.259 0.000 1.035 112 S CA 1.076 59.363 58.200 0.146 0.000 1.014 112 S CB -0.223 63.011 63.200 0.056 0.000 0.836 112 S HN 0.345 nan 8.310 nan 0.000 0.466 113 S N -0.458 115.312 115.700 0.116 0.000 2.614 113 S HA 0.657 5.127 4.470 0.001 0.000 0.288 113 S C -1.379 173.051 174.600 -0.284 0.000 1.137 113 S CA -0.634 57.532 58.200 -0.057 0.000 0.992 113 S CB 1.840 65.038 63.200 -0.002 0.000 1.026 113 S HN 0.261 nan 8.310 nan 0.000 0.486 114 V N 4.116 123.584 119.914 -0.743 0.000 2.588 114 V HA 0.489 4.609 4.120 0.001 0.000 0.304 114 V C 0.931 176.720 176.094 -0.508 0.000 1.042 114 V CA -0.273 61.618 62.300 -0.683 0.000 0.877 114 V CB 2.008 33.150 31.823 -1.135 0.000 0.996 114 V HN 0.964 nan 8.190 nan 0.000 0.425 115 S N 3.282 118.837 115.700 -0.243 0.000 2.356 115 S HA 0.068 4.539 4.470 0.001 0.000 0.219 115 S C 0.738 175.277 174.600 -0.102 0.000 1.036 115 S CA 1.044 59.159 58.200 -0.142 0.000 0.965 115 S CB 0.166 63.325 63.200 -0.069 0.000 0.864 115 S HN 1.023 nan 8.310 nan 0.000 0.471 116 S N -0.371 115.298 115.700 -0.052 0.000 2.541 116 S HA 0.716 5.186 4.470 0.001 0.000 0.280 116 S C -1.249 173.422 174.600 0.118 0.000 1.112 116 S CA -0.711 57.504 58.200 0.025 0.000 0.925 116 S CB 1.595 64.815 63.200 0.033 0.000 1.067 116 S HN 0.278 nan 8.310 nan 0.000 0.479 117 F N 2.087 122.043 119.950 0.010 0.000 2.941 117 F HA 0.442 4.969 4.527 0.000 0.000 0.359 117 F C -0.861 175.078 175.800 0.232 0.000 1.231 117 F CA -0.331 57.739 58.000 0.118 0.000 1.089 117 F CB 1.275 40.330 39.000 0.091 0.000 1.407 117 F HN 0.913 nan 8.300 nan 0.000 0.538 118 E N 5.031 125.251 120.200 0.032 0.000 2.238 118 E HA 0.457 4.808 4.350 0.001 0.000 0.267 118 E C -1.315 175.338 176.600 0.088 0.000 0.887 118 E CA -1.206 55.272 56.400 0.130 0.000 0.769 118 E CB 2.087 31.862 29.700 0.125 0.000 1.187 118 E HN 0.616 nan 8.360 nan 0.000 0.416 119 R N 4.282 124.864 120.500 0.137 0.000 2.215 119 R HA 0.355 4.695 4.340 0.001 0.000 0.336 119 R C -1.385 174.941 176.300 0.044 0.000 0.996 119 R CA -0.582 55.474 56.100 -0.073 0.000 0.847 119 R CB 0.341 30.629 30.300 -0.021 0.000 1.127 119 R HN 0.616 nan 8.270 nan 0.000 0.465 120 F N 0.382 120.243 119.950 -0.148 0.000 2.561 120 F HA 0.448 4.976 4.527 0.001 0.000 0.321 120 F C -0.467 175.242 175.800 -0.153 0.000 1.065 120 F CA -1.329 56.628 58.000 -0.070 0.000 0.934 120 F CB 1.253 40.182 39.000 -0.119 0.000 1.215 120 F HN 0.407 nan 8.300 nan 0.000 0.471 121 E N 3.466 123.553 120.200 -0.189 0.000 2.104 121 E HA 0.110 4.460 4.350 0.001 0.000 0.278 121 E C 0.749 177.093 176.600 -0.427 0.000 1.127 121 E CA -0.166 55.857 56.400 -0.628 0.000 0.897 121 E CB 0.708 30.058 29.700 -0.584 0.000 1.043 121 E HN 0.899 nan 8.360 nan 0.000 0.410 122 I N 4.574 124.708 120.570 -0.727 0.000 2.333 122 I HA -0.052 4.119 4.170 0.001 0.000 0.246 122 I C -0.221 175.402 176.117 -0.822 0.000 1.106 122 I CA 0.831 61.626 61.300 -0.842 0.000 1.411 122 I CB 0.343 37.596 38.000 -1.245 0.000 1.082 122 I HN 0.387 nan 8.210 nan 0.000 0.420 123 F N 2.253 122.046 119.950 -0.261 0.000 2.532 123 F HA 0.439 4.966 4.527 0.001 0.000 0.365 123 F C -2.375 173.302 175.800 -0.205 0.000 1.112 123 F CA -2.397 55.480 58.000 -0.205 0.000 1.082 123 F CB 0.690 39.643 39.000 -0.078 0.000 1.319 123 F HN -0.140 nan 8.300 nan 0.000 0.457 124 P HA -0.039 nan 4.420 nan 0.000 0.262 124 P C 0.723 177.994 177.300 -0.048 0.000 1.182 124 P CA 0.053 63.097 63.100 -0.093 0.000 0.761 124 P CB 0.938 32.585 31.700 -0.087 0.000 0.795 125 K N 2.075 122.492 120.400 0.029 0.000 2.209 125 K HA -0.115 4.205 4.320 0.001 0.000 0.204 125 K C 0.891 177.549 176.600 0.095 0.000 1.048 125 K CA 1.697 58.072 56.287 0.145 0.000 0.940 125 K CB -0.163 32.419 32.500 0.137 0.000 0.729 125 K HN 0.519 nan 8.250 nan 0.000 0.451 126 T N -2.394 112.168 114.554 0.012 0.000 3.145 126 T HA 0.125 4.476 4.350 0.001 0.000 0.255 126 T C 0.991 175.667 174.700 -0.040 0.000 1.039 126 T CA 0.177 62.280 62.100 0.004 0.000 0.928 126 T CB 0.575 69.446 68.868 0.006 0.000 1.029 126 T HN 0.204 nan 8.240 nan 0.000 0.554 127 S N -0.546 115.089 115.700 -0.107 0.000 2.658 127 S HA 0.261 4.732 4.470 0.001 0.000 0.277 127 S C 0.582 175.037 174.600 -0.241 0.000 1.078 127 S CA -0.444 57.681 58.200 -0.125 0.000 1.124 127 S CB 0.107 63.250 63.200 -0.094 0.000 1.016 127 S HN 0.278 nan 8.310 nan 0.000 0.543 128 S N 1.283 116.718 115.700 -0.443 0.000 2.617 128 S HA 0.477 4.948 4.470 0.001 0.000 0.269 128 S C -0.621 173.540 174.600 -0.731 0.000 1.292 128 S CA -0.343 57.267 58.200 -0.984 0.000 1.010 128 S CB -0.685 61.515 63.200 -1.667 0.000 0.944 128 S HN 0.706 nan 8.310 nan 0.000 0.536 129 W N -1.193 120.071 121.300 -0.060 0.000 5.822 129 W HA -0.095 4.566 4.660 0.001 0.000 0.422 129 W C -2.520 174.004 176.519 0.009 0.000 1.673 129 W CA -0.700 56.633 57.345 -0.019 0.000 0.989 129 W CB -2.119 27.305 29.460 -0.060 0.000 2.899 129 W HN 0.564 nan 8.180 nan 0.000 1.375 130 P HA -0.010 nan 4.420 nan 0.000 0.251 130 P C 0.882 178.197 177.300 0.024 0.000 1.223 130 P CA 1.049 64.184 63.100 0.059 0.000 0.796 130 P CB 0.339 32.044 31.700 0.009 0.000 1.068 131 N N -1.157 117.561 118.700 0.030 0.000 2.187 131 N HA 0.073 4.813 4.740 0.001 0.000 0.212 131 N C -0.082 175.092 175.510 -0.558 0.000 1.152 131 N CA 0.158 53.074 53.050 -0.223 0.000 0.872 131 N CB 0.223 38.547 38.487 -0.273 0.000 1.025 131 N HN 0.306 nan 8.380 nan 0.000 0.514 132 H N -0.931 118.090 119.070 -0.081 0.000 2.980 132 H HA 0.177 4.733 4.556 0.001 0.000 0.367 132 H C -1.149 174.125 175.328 -0.089 0.000 1.206 132 H CA -0.679 55.266 56.048 -0.171 0.000 1.126 132 H CB 2.105 31.674 29.762 -0.322 0.000 1.838 132 H HN -0.080 nan 8.280 nan 0.000 0.552 133 D N 1.468 121.870 120.400 0.003 0.000 2.316 133 D HA 0.038 4.679 4.640 0.001 0.000 0.245 133 D C 0.362 176.639 176.300 -0.038 0.000 1.171 133 D CA -0.031 53.956 54.000 -0.022 0.000 0.856 133 D CB 0.861 41.624 40.800 -0.061 0.000 1.090 133 D HN 0.565 nan 8.370 nan 0.000 0.476 134 S N 2.593 118.294 115.700 0.002 0.000 2.561 134 S HA 0.213 4.683 4.470 0.001 0.000 0.245 134 S C 0.491 175.092 174.600 0.001 0.000 1.001 134 S CA -0.600 57.599 58.200 -0.000 0.000 1.002 134 S CB 0.091 63.359 63.200 0.114 0.000 0.805 134 S HN 0.390 nan 8.310 nan 0.000 0.458 135 N N 1.332 120.010 118.700 -0.036 0.000 2.325 135 N HA 0.169 4.910 4.740 0.001 0.000 0.220 135 N C 0.789 176.252 175.510 -0.078 0.000 1.176 135 N CA 0.074 53.105 53.050 -0.031 0.000 0.861 135 N CB 0.227 38.705 38.487 -0.014 0.000 1.230 135 N HN 0.313 nan 8.380 nan 0.000 0.479 136 K N 1.074 121.393 120.400 -0.136 0.000 2.444 136 K HA 0.174 4.494 4.320 0.001 0.000 0.193 136 K C 0.757 177.159 176.600 -0.329 0.000 1.024 136 K CA -0.012 56.156 56.287 -0.200 0.000 1.077 136 K CB 0.302 32.676 32.500 -0.211 0.000 0.833 136 K HN 0.011 nan 8.250 nan 0.000 0.517 137 G N 2.495 111.097 108.800 -0.329 0.000 3.213 137 G HA2 0.272 4.233 3.960 0.001 0.000 0.263 137 G HA3 0.272 4.233 3.960 0.001 0.000 0.263 137 G C 0.173 174.881 174.900 -0.319 0.000 0.829 137 G CA -0.219 44.585 45.100 -0.494 0.000 1.983 137 G HN 0.065 nan 8.290 nan 0.000 0.616 138 V N -1.416 118.359 119.914 -0.232 0.000 3.155 138 V HA 1.003 5.124 4.120 0.001 0.000 0.313 138 V C -0.380 175.762 176.094 0.079 0.000 1.162 138 V CA -0.770 61.537 62.300 0.012 0.000 1.048 138 V CB 1.929 33.773 31.823 0.035 0.000 1.092 138 V HN 0.340 nan 8.190 nan 0.000 0.447 139 T N -0.584 114.094 114.554 0.207 0.000 2.885 139 T HA 0.646 4.996 4.350 0.001 0.000 0.322 139 T C 0.567 175.357 174.700 0.150 0.000 1.387 139 T CA 0.286 62.522 62.100 0.226 0.000 1.041 139 T CB 1.616 70.762 68.868 0.463 0.000 1.287 139 T HN 1.762 nan 8.240 nan 0.000 0.491 140 A N 1.717 124.595 122.820 0.097 0.000 2.168 140 A HA 0.408 4.728 4.320 0.001 0.000 0.215 140 A C 2.296 179.906 177.584 0.043 0.000 1.152 140 A CA 1.718 53.789 52.037 0.056 0.000 0.716 140 A CB -0.856 18.163 19.000 0.032 0.000 0.794 140 A HN 1.157 nan 8.150 nan 0.000 0.465 141 A N -1.346 121.505 122.820 0.052 0.000 1.968 141 A HA -0.001 4.319 4.320 0.001 0.000 0.217 141 A C 1.167 178.763 177.584 0.019 0.000 1.169 141 A CA 1.248 53.289 52.037 0.007 0.000 0.638 141 A CB -0.557 18.401 19.000 -0.070 0.000 0.812 141 A HN 0.552 nan 8.150 nan 0.000 0.446 142 c N 1.251 119.879 118.600 0.046 0.000 2.503 142 c HA 0.442 5.012 4.570 0.001 0.000 0.356 142 c C -2.772 171.333 174.090 0.026 0.000 1.168 142 c CA -1.680 54.629 56.329 -0.033 0.000 1.655 142 c CB -0.405 41.997 42.510 -0.181 0.000 1.660 142 c HN 0.310 nan 8.230 nan 0.000 0.484 143 P HA 0.160 nan 4.420 nan 0.000 0.286 143 P C -0.444 176.936 177.300 0.134 0.000 1.269 143 P CA 0.391 63.536 63.100 0.075 0.000 0.787 143 P CB 0.297 32.026 31.700 0.048 0.000 0.920 144 H N 3.305 122.382 119.070 0.013 0.000 2.691 144 H HA 0.408 4.964 4.556 0.001 0.000 0.281 144 H C -0.115 175.221 175.328 0.013 0.000 1.121 144 H CA -0.716 55.340 56.048 0.013 0.000 1.254 144 H CB 0.343 30.118 29.762 0.021 0.000 1.390 144 H HN 0.666 nan 8.280 nan 0.000 0.491 145 A N 3.431 126.188 122.820 -0.105 0.000 2.183 145 A HA -0.206 4.115 4.320 0.001 0.000 0.278 145 A C 1.617 179.177 177.584 -0.041 0.000 1.404 145 A CA 1.262 53.233 52.037 -0.110 0.000 0.737 145 A CB -1.962 16.919 19.000 -0.198 0.000 1.172 145 A HN 1.459 nan 8.150 nan 0.000 0.338 146 G N -0.559 108.236 108.800 -0.009 0.000 2.779 146 G HA2 0.059 4.019 3.960 0.001 0.000 0.230 146 G HA3 0.059 4.019 3.960 0.001 0.000 0.230 146 G C 1.330 176.242 174.900 0.020 0.000 1.243 146 G CA 1.493 46.595 45.100 0.003 0.000 0.769 146 G HN 2.645 nan 8.290 nan 0.000 0.516 147 A N 0.932 123.769 122.820 0.027 0.000 2.483 147 A HA 0.532 4.853 4.320 0.001 0.000 0.238 147 A C 0.595 178.219 177.584 0.067 0.000 1.070 147 A CA 0.712 52.775 52.037 0.044 0.000 0.770 147 A CB 0.185 19.217 19.000 0.052 0.000 1.008 147 A HN 0.545 nan 8.150 nan 0.000 0.497 148 K N 1.772 122.207 120.400 0.059 0.000 2.349 148 K HA 0.308 4.628 4.320 0.001 0.000 0.289 148 K C 0.193 176.852 176.600 0.098 0.000 1.064 148 K CA 0.067 56.398 56.287 0.073 0.000 0.947 148 K CB 0.783 33.314 32.500 0.052 0.000 1.007 148 K HN 0.627 nan 8.250 nan 0.000 0.478 149 S N 2.606 118.381 115.700 0.125 0.000 2.894 149 S HA 0.725 5.196 4.470 0.001 0.000 0.298 149 S C -1.442 173.301 174.600 0.239 0.000 1.054 149 S CA -0.650 57.637 58.200 0.145 0.000 0.903 149 S CB 0.580 63.844 63.200 0.106 0.000 1.356 149 S HN 0.462 nan 8.310 nan 0.000 0.626 150 F N -0.637 119.293 119.950 -0.034 0.000 2.877 150 F HA 0.504 5.032 4.527 0.001 0.000 0.319 150 F C -1.848 173.878 175.800 -0.123 0.000 1.174 150 F CA -1.230 56.724 58.000 -0.077 0.000 0.903 150 F CB 0.328 39.386 39.000 0.096 0.000 1.357 150 F HN 0.621 nan 8.300 nan 0.000 0.472 151 Y N 3.225 123.059 120.300 -0.777 0.000 2.610 151 Y HA 0.162 4.713 4.550 0.001 0.000 0.332 151 Y C 1.458 177.290 175.900 -0.113 0.000 1.201 151 Y CA -0.099 57.722 58.100 -0.464 0.000 1.465 151 Y CB 0.331 38.414 38.460 -0.629 0.000 1.283 151 Y HN 0.310 nan 8.280 nan 0.000 0.563 152 K N 1.416 121.862 120.400 0.076 0.000 2.103 152 K HA -0.080 4.241 4.320 0.001 0.000 0.204 152 K C 0.769 177.474 176.600 0.176 0.000 1.052 152 K CA 0.981 57.322 56.287 0.090 0.000 0.945 152 K CB -0.128 32.361 32.500 -0.019 0.000 0.722 152 K HN 0.649 nan 8.250 nan 0.000 0.443 153 N N 0.486 119.265 118.700 0.132 0.000 2.461 153 N HA 0.068 4.808 4.740 0.001 0.000 0.188 153 N C 0.147 175.766 175.510 0.182 0.000 1.134 153 N CA 0.314 53.474 53.050 0.183 0.000 0.878 153 N CB 0.331 38.861 38.487 0.072 0.000 0.972 153 N HN 0.121 nan 8.380 nan 0.000 0.456 154 L N 0.253 121.606 121.223 0.218 0.000 2.371 154 L HA 0.567 4.907 4.340 0.001 0.000 0.262 154 L C -0.615 176.508 176.870 0.422 0.000 1.006 154 L CA -0.737 54.264 54.840 0.268 0.000 0.818 154 L CB 2.594 44.799 42.059 0.244 0.000 1.354 154 L HN -0.232 nan 8.230 nan 0.000 0.415 155 I N 0.853 121.603 120.570 0.300 0.000 2.418 155 I HA 0.181 4.351 4.170 0.001 0.000 0.287 155 I C -1.141 175.038 176.117 0.104 0.000 1.008 155 I CA -0.321 61.105 61.300 0.210 0.000 1.104 155 I CB 1.985 40.028 38.000 0.071 0.000 1.264 155 I HN 0.577 nan 8.210 nan 0.000 0.438 156 W N 8.648 129.770 121.300 -0.296 0.000 2.430 156 W HA 0.291 4.951 4.660 0.000 0.000 0.380 156 W C -0.914 175.419 176.519 -0.309 0.000 1.045 156 W CA -0.997 56.082 57.345 -0.444 0.000 1.547 156 W CB 0.140 29.035 29.460 -0.942 0.000 1.554 156 W HN 0.238 nan 8.180 nan 0.000 0.378 157 L N 6.470 127.732 121.223 0.065 0.000 2.462 157 L HA 0.122 4.463 4.340 0.001 0.000 0.272 157 L C 0.596 177.521 176.870 0.092 0.000 1.166 157 L CA -0.102 54.693 54.840 -0.076 0.000 0.880 157 L CB 0.316 42.191 42.059 -0.307 0.000 1.142 157 L HN 0.255 nan 8.230 nan 0.000 0.473 158 V N 1.389 121.282 119.914 -0.036 0.000 3.113 158 V HA 0.657 4.777 4.120 0.001 0.000 0.316 158 V C -0.282 175.879 176.094 0.111 0.000 1.125 158 V CA -1.407 60.891 62.300 -0.004 0.000 1.026 158 V CB 1.614 33.256 31.823 -0.301 0.000 1.080 158 V HN 0.764 nan 8.190 nan 0.000 0.444 159 K N 0.976 121.487 120.400 0.185 0.000 2.448 159 K HA 0.211 4.531 4.320 0.001 0.000 0.278 159 K C -0.211 176.389 176.600 0.000 0.000 1.009 159 K CA -0.197 56.193 56.287 0.170 0.000 0.995 159 K CB 0.669 33.282 32.500 0.189 0.000 0.917 159 K HN 0.794 nan 8.250 nan 0.000 0.481 160 K N 2.873 123.239 120.400 -0.056 0.000 2.206 160 K HA 0.114 4.434 4.320 0.001 0.000 0.268 160 K C -0.123 176.444 176.600 -0.055 0.000 1.111 160 K CA 0.135 56.378 56.287 -0.073 0.000 0.955 160 K CB -0.267 32.166 32.500 -0.111 0.000 1.406 160 K HN 0.923 nan 8.250 nan 0.000 0.427 161 G N 4.602 113.377 108.800 -0.043 0.000 2.370 161 G HA2 -0.318 3.642 3.960 0.001 0.000 0.293 161 G HA3 -0.318 3.642 3.960 0.001 0.000 0.293 161 G C 0.012 174.898 174.900 -0.023 0.000 0.992 161 G CA 0.760 45.840 45.100 -0.034 0.000 1.247 161 G HN 1.149 nan 8.290 nan 0.000 0.505 162 N N -2.252 116.442 118.700 -0.010 0.000 2.818 162 N HA -0.199 4.541 4.740 0.001 0.000 0.250 162 N C -0.038 175.483 175.510 0.019 0.000 1.108 162 N CA 1.013 54.067 53.050 0.006 0.000 0.745 162 N CB -0.961 37.526 38.487 -0.000 0.000 1.104 162 N HN 0.909 nan 8.380 nan 0.000 0.557 163 S N 0.173 115.885 115.700 0.019 0.000 2.668 163 S HA 0.425 4.895 4.470 0.001 0.000 0.277 163 S C -1.575 173.044 174.600 0.032 0.000 1.170 163 S CA -0.448 57.761 58.200 0.014 0.000 0.994 163 S CB 0.950 64.122 63.200 -0.046 0.000 1.051 163 S HN 0.323 nan 8.310 nan 0.000 0.484 164 Y N 5.912 126.207 120.300 -0.009 0.000 2.705 164 Y HA 0.437 4.987 4.550 0.001 0.000 0.355 164 Y C -2.628 173.305 175.900 0.055 0.000 1.039 164 Y CA -1.890 56.237 58.100 0.046 0.000 1.233 164 Y CB 1.128 39.685 38.460 0.161 0.000 1.103 164 Y HN 0.471 nan 8.280 nan 0.000 0.624 165 P HA 0.073 nan 4.420 nan 0.000 0.274 165 P C -1.041 176.413 177.300 0.255 0.000 1.231 165 P CA -0.578 62.584 63.100 0.104 0.000 0.790 165 P CB 0.754 32.430 31.700 -0.040 0.000 0.951 166 K N 3.063 123.579 120.400 0.194 0.000 2.437 166 K HA 0.004 4.325 4.320 0.001 0.000 0.277 166 K C -0.277 176.431 176.600 0.180 0.000 1.073 166 K CA -0.132 56.255 56.287 0.166 0.000 1.105 166 K CB -0.531 32.037 32.500 0.113 0.000 0.881 166 K HN 0.313 nan 8.250 nan 0.000 0.475 167 L N 1.585 122.908 121.223 0.167 0.000 2.399 167 L HA 0.532 4.873 4.340 0.001 0.000 0.265 167 L C -0.217 176.720 176.870 0.111 0.000 1.089 167 L CA -0.139 54.783 54.840 0.138 0.000 0.802 167 L CB 1.805 43.825 42.059 -0.065 0.000 1.180 167 L HN 0.488 nan 8.230 nan 0.000 0.454 168 S N 1.007 116.784 115.700 0.128 0.000 2.479 168 S HA 0.412 4.882 4.470 0.001 0.000 0.169 168 S C -0.705 173.956 174.600 0.102 0.000 1.181 168 S CA -0.683 57.590 58.200 0.122 0.000 1.169 168 S CB -0.177 63.088 63.200 0.108 0.000 1.384 168 S HN 0.650 nan 8.310 nan 0.000 0.412 169 K N 1.796 122.259 120.400 0.104 0.000 2.123 169 K HA 0.750 5.070 4.320 0.001 0.000 0.248 169 K C -0.594 176.112 176.600 0.177 0.000 0.969 169 K CA -0.456 55.836 56.287 0.010 0.000 0.882 169 K CB 1.738 34.033 32.500 -0.341 0.000 1.080 169 K HN 0.650 nan 8.250 nan 0.000 0.441 170 S N 0.941 116.803 115.700 0.270 0.000 2.592 170 S HA 0.285 4.755 4.470 0.001 0.000 0.275 170 S C -1.359 173.510 174.600 0.448 0.000 1.169 170 S CA -1.002 57.429 58.200 0.386 0.000 0.958 170 S CB 0.531 63.861 63.200 0.216 0.000 1.095 170 S HN 0.550 nan 8.310 nan 0.000 0.471 171 Y N 3.552 124.086 120.300 0.391 0.000 2.387 171 Y HA 0.782 5.332 4.550 0.000 0.000 0.336 171 Y C -0.771 175.198 175.900 0.115 0.000 1.067 171 Y CA -1.187 57.023 58.100 0.184 0.000 1.114 171 Y CB 1.125 39.557 38.460 -0.048 0.000 1.208 171 Y HN 0.896 nan 8.280 nan 0.000 0.458 172 I N 5.834 125.916 120.570 -0.813 0.000 2.404 172 I HA 0.314 4.484 4.170 0.001 0.000 0.293 172 I C -0.772 174.719 176.117 -1.043 0.000 0.992 172 I CA -0.685 60.217 61.300 -0.664 0.000 1.149 172 I CB 0.882 38.698 38.000 -0.307 0.000 1.315 172 I HN 0.770 nan 8.210 nan 0.000 0.446 173 N N 6.504 124.903 118.700 -0.501 0.000 2.400 173 N HA -0.030 4.711 4.740 0.001 0.000 0.278 173 N C 0.402 175.821 175.510 -0.152 0.000 1.247 173 N CA 0.119 53.054 53.050 -0.191 0.000 0.970 173 N CB 0.250 38.772 38.487 0.058 0.000 1.312 173 N HN 0.652 nan 8.380 nan 0.000 0.488 174 D N 1.375 121.673 120.400 -0.169 0.000 2.340 174 D HA -0.036 4.605 4.640 0.001 0.000 0.220 174 D C -0.068 176.180 176.300 -0.086 0.000 1.039 174 D CA 0.069 53.997 54.000 -0.119 0.000 0.866 174 D CB 0.460 41.186 40.800 -0.125 0.000 0.913 174 D HN 0.215 nan 8.370 nan 0.000 0.523 175 K N 0.661 121.018 120.400 -0.072 0.000 2.132 175 K HA 0.292 4.613 4.320 0.001 0.000 0.240 175 K C 1.227 177.809 176.600 -0.031 0.000 1.036 175 K CA -0.154 56.090 56.287 -0.072 0.000 0.888 175 K CB 0.644 33.097 32.500 -0.078 0.000 1.071 175 K HN 0.083 nan 8.250 nan 0.000 0.502 176 G N 0.545 109.331 108.800 -0.023 0.000 3.434 176 G HA2 0.053 4.013 3.960 0.001 0.000 0.258 176 G HA3 0.053 4.013 3.960 0.001 0.000 0.258 176 G C -0.087 174.820 174.900 0.012 0.000 1.128 176 G CA -0.141 44.956 45.100 -0.006 0.000 0.792 176 G HN 0.503 nan 8.290 nan 0.000 0.539 177 K N -0.398 120.016 120.400 0.024 0.000 2.533 177 K HA 0.475 4.795 4.320 0.001 0.000 0.272 177 K C -0.966 175.681 176.600 0.077 0.000 0.985 177 K CA -0.955 55.359 56.287 0.046 0.000 0.876 177 K CB 1.730 34.254 32.500 0.040 0.000 1.452 177 K HN -0.001 nan 8.250 nan 0.000 0.439 178 E N 0.695 120.953 120.200 0.096 0.000 2.436 178 E HA 0.097 4.447 4.350 0.001 0.000 0.262 178 E C -0.681 176.020 176.600 0.168 0.000 1.063 178 E CA -0.226 56.255 56.400 0.135 0.000 0.944 178 E CB 0.899 30.684 29.700 0.143 0.000 0.950 178 E HN 0.223 nan 8.360 nan 0.000 0.444 179 V N 3.471 123.515 119.914 0.217 0.000 2.444 179 V HA 0.125 4.246 4.120 0.001 0.000 0.294 179 V C -0.609 175.642 176.094 0.262 0.000 1.022 179 V CA -0.777 61.681 62.300 0.262 0.000 0.850 179 V CB 1.423 33.460 31.823 0.357 0.000 0.992 179 V HN 0.445 nan 8.190 nan 0.000 0.426 180 L N 7.660 129.039 121.223 0.259 0.000 2.325 180 L HA 0.465 4.806 4.340 0.001 0.000 0.284 180 L C -0.306 176.747 176.870 0.306 0.000 1.089 180 L CA 0.622 55.646 54.840 0.307 0.000 0.836 180 L CB 0.893 43.115 42.059 0.272 0.000 1.184 180 L HN 0.454 nan 8.230 nan 0.000 0.444 181 V N 6.774 126.898 119.914 0.350 0.000 2.398 181 V HA 0.455 4.575 4.120 0.001 0.000 0.286 181 V C -0.003 176.388 176.094 0.496 0.000 1.026 181 V CA -0.558 61.957 62.300 0.358 0.000 0.868 181 V CB 1.418 33.483 31.823 0.402 0.000 0.982 181 V HN 0.574 nan 8.190 nan 0.000 0.443 182 L N 5.083 126.542 121.223 0.393 0.000 2.334 182 L HA 0.820 5.160 4.340 0.001 0.000 0.273 182 L C -0.520 176.588 176.870 0.397 0.000 1.013 182 L CA -0.055 54.964 54.840 0.299 0.000 0.816 182 L CB 1.754 43.901 42.059 0.146 0.000 1.278 182 L HN 0.882 nan 8.230 nan 0.000 0.431 183 W N 1.015 122.391 121.300 0.126 0.000 3.025 183 W HA 0.883 5.544 4.660 0.000 0.000 0.343 183 W C -0.814 175.713 176.519 0.013 0.000 1.246 183 W CA -1.222 56.167 57.345 0.072 0.000 1.178 183 W CB 1.178 30.756 29.460 0.195 0.000 1.463 183 W HN 0.629 nan 8.180 nan 0.000 0.578 184 G N 1.424 110.288 108.800 0.106 0.000 2.571 184 G HA2 0.694 4.655 3.960 0.001 0.000 0.304 184 G HA3 0.694 4.655 3.960 0.001 0.000 0.304 184 G C -2.025 172.797 174.900 -0.131 0.000 1.314 184 G CA -1.052 43.957 45.100 -0.152 0.000 0.975 184 G HN 0.464 nan 8.290 nan 0.000 0.485 185 I N 2.144 122.564 120.570 -0.249 0.000 2.382 185 I HA 0.239 4.409 4.170 0.001 0.000 0.285 185 I C -0.075 175.767 176.117 -0.459 0.000 1.007 185 I CA -0.809 60.291 61.300 -0.334 0.000 1.142 185 I CB 1.148 38.925 38.000 -0.372 0.000 1.289 185 I HN 0.566 nan 8.210 nan 0.000 0.453 186 H N 6.977 125.739 119.070 -0.512 0.000 2.580 186 H HA 0.271 4.827 4.556 0.001 0.000 0.322 186 H C -0.892 174.194 175.328 -0.403 0.000 1.082 186 H CA -0.211 55.560 56.048 -0.461 0.000 1.383 186 H CB 0.770 30.306 29.762 -0.377 0.000 1.450 186 H HN 0.481 nan 8.280 nan 0.000 0.505 187 H N 6.598 125.306 119.070 -0.604 0.000 2.691 187 H HA 0.215 4.772 4.556 0.001 0.000 0.281 187 H C -2.362 172.661 175.328 -0.508 0.000 1.121 187 H CA -1.829 53.982 56.048 -0.394 0.000 1.254 187 H CB 1.186 30.850 29.762 -0.165 0.000 1.390 187 H HN 0.530 nan 8.280 nan 0.000 0.491 188 P HA -0.076 nan 4.420 nan 0.000 0.269 188 P C 1.069 178.409 177.300 0.068 0.000 1.217 188 P CA 0.150 63.238 63.100 -0.019 0.000 0.783 188 P CB 0.971 32.770 31.700 0.165 0.000 0.898 189 S N -0.787 114.986 115.700 0.123 0.000 2.406 189 S HA 0.021 4.491 4.470 0.001 0.000 0.224 189 S C 0.873 175.520 174.600 0.077 0.000 1.030 189 S CA 1.000 59.258 58.200 0.097 0.000 0.958 189 S CB -0.588 62.675 63.200 0.106 0.000 0.811 189 S HN 0.635 nan 8.310 nan 0.000 0.489 190 T N 0.384 114.987 114.554 0.082 0.000 2.906 190 T HA 0.497 4.848 4.350 0.001 0.000 0.295 190 T C 0.990 175.731 174.700 0.068 0.000 1.075 190 T CA -0.034 62.105 62.100 0.065 0.000 1.005 190 T CB 1.802 70.702 68.868 0.053 0.000 1.136 190 T HN 0.220 nan 8.240 nan 0.000 0.498 191 S N 2.037 117.771 115.700 0.057 0.000 2.442 191 S HA -0.005 4.465 4.470 0.001 0.000 0.236 191 S C 2.273 176.903 174.600 0.051 0.000 1.007 191 S CA 0.907 59.142 58.200 0.058 0.000 0.965 191 S CB -0.783 62.446 63.200 0.047 0.000 0.773 191 S HN 0.970 nan 8.310 nan 0.000 0.504 192 A N 1.940 124.785 122.820 0.042 0.000 1.929 192 A HA -0.009 4.311 4.320 0.001 0.000 0.216 192 A C 1.882 179.481 177.584 0.026 0.000 1.176 192 A CA 1.468 53.523 52.037 0.030 0.000 0.628 192 A CB -0.830 18.185 19.000 0.024 0.000 0.816 192 A HN 0.471 nan 8.150 nan 0.000 0.444 193 D N -1.145 119.280 120.400 0.042 0.000 2.178 193 D HA -0.101 4.539 4.640 0.001 0.000 0.202 193 D C 2.076 178.393 176.300 0.030 0.000 0.974 193 D CA 1.378 55.403 54.000 0.042 0.000 0.841 193 D CB -0.086 40.772 40.800 0.096 0.000 0.953 193 D HN 0.541 nan 8.370 nan 0.000 0.478 194 Q N 0.943 120.786 119.800 0.072 0.000 1.993 194 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 194 Q C 1.998 178.039 176.000 0.068 0.000 0.984 194 Q CA 1.945 57.820 55.803 0.121 0.000 0.837 194 Q CB -0.361 28.467 28.738 0.149 0.000 0.902 194 Q HN 0.462 nan 8.270 nan 0.000 0.423 195 Q N -0.846 118.984 119.800 0.050 0.000 2.291 195 Q HA -0.059 4.282 4.340 0.001 0.000 0.205 195 Q C 2.094 178.086 176.000 -0.013 0.000 0.970 195 Q CA 1.442 57.266 55.803 0.035 0.000 0.876 195 Q CB -0.366 28.393 28.738 0.035 0.000 0.935 195 Q HN 0.307 nan 8.270 nan 0.000 0.455 196 S N 0.439 116.113 115.700 -0.044 0.000 2.402 196 S HA -0.020 4.450 4.470 0.001 0.000 0.229 196 S C 1.758 176.263 174.600 -0.159 0.000 1.021 196 S CA 0.636 58.789 58.200 -0.079 0.000 0.974 196 S CB -0.026 63.132 63.200 -0.069 0.000 0.800 196 S HN 0.459 nan 8.310 nan 0.000 0.484 197 L N -1.272 119.785 121.223 -0.277 0.000 2.221 197 L HA 0.194 4.534 4.340 0.001 0.000 0.202 197 L C 1.654 178.210 176.870 -0.523 0.000 1.074 197 L CA 0.771 55.286 54.840 -0.543 0.000 0.795 197 L CB -0.148 41.387 42.059 -0.874 0.000 0.960 197 L HN 0.377 nan 8.230 nan 0.000 0.458 198 Y N -1.857 118.442 120.300 -0.002 0.000 2.483 198 Y HA 0.060 4.610 4.550 0.001 0.000 0.258 198 Y C 1.622 177.535 175.900 0.021 0.000 1.083 198 Y CA 0.234 58.300 58.100 -0.056 0.000 1.283 198 Y CB 0.486 38.752 38.460 -0.324 0.000 1.178 198 Y HN 0.112 nan 8.280 nan 0.000 0.515 199 Q N 0.606 120.475 119.800 0.116 0.000 2.340 199 Q HA -0.220 4.120 4.340 0.001 0.000 0.174 199 Q C -1.620 174.432 176.000 0.086 0.000 0.585 199 Q CA 1.485 57.342 55.803 0.089 0.000 1.358 199 Q CB -2.063 26.743 28.738 0.113 0.000 1.286 199 Q HN 0.522 nan 8.270 nan 0.000 0.940 200 N N -0.804 117.951 118.700 0.093 0.000 2.402 200 N HA 0.803 5.544 4.740 0.001 0.000 0.294 200 N C 0.229 175.777 175.510 0.064 0.000 1.203 200 N CA -0.083 53.005 53.050 0.063 0.000 0.838 200 N CB 1.286 39.796 38.487 0.037 0.000 1.306 200 N HN 0.204 nan 8.380 nan 0.000 0.510 201 A N -0.512 122.339 122.820 0.052 0.000 2.010 201 A HA 0.169 4.489 4.320 0.001 0.000 0.210 201 A C 0.036 177.648 177.584 0.047 0.000 1.479 201 A CA 0.482 52.552 52.037 0.055 0.000 0.748 201 A CB -0.379 18.650 19.000 0.048 0.000 1.125 201 A HN 0.620 nan 8.150 nan 0.000 0.522 202 D N 1.376 121.803 120.400 0.045 0.000 2.422 202 D HA 0.412 5.052 4.640 0.001 0.000 0.227 202 D C 0.184 176.520 176.300 0.059 0.000 1.190 202 D CA 0.467 54.497 54.000 0.051 0.000 0.905 202 D CB 0.329 41.160 40.800 0.052 0.000 1.034 202 D HN 0.457 nan 8.370 nan 0.000 0.507 203 T N 0.328 114.901 114.554 0.032 0.000 2.927 203 T HA 0.743 5.093 4.350 0.001 0.000 0.286 203 T C -0.523 174.236 174.700 0.098 0.000 1.040 203 T CA -0.868 61.227 62.100 -0.009 0.000 1.010 203 T CB 1.348 70.085 68.868 -0.218 0.000 1.177 203 T HN 0.315 nan 8.240 nan 0.000 0.546 204 Y N -1.875 118.387 120.300 -0.062 0.000 2.581 204 Y HA 0.741 5.292 4.550 0.001 0.000 0.337 204 Y C -2.053 173.861 175.900 0.023 0.000 1.108 204 Y CA -1.556 56.544 58.100 -0.001 0.000 1.033 204 Y CB 0.909 39.383 38.460 0.023 0.000 1.318 204 Y HN 0.571 nan 8.280 nan 0.000 0.459 205 V N 3.416 123.446 119.914 0.194 0.000 2.656 205 V HA 0.559 4.680 4.120 0.001 0.000 0.307 205 V C -1.433 174.943 176.094 0.470 0.000 1.051 205 V CA -0.781 61.622 62.300 0.170 0.000 0.893 205 V CB 1.858 33.739 31.823 0.096 0.000 0.999 205 V HN 0.779 nan 8.190 nan 0.000 0.426 206 F N 4.491 124.557 119.950 0.193 0.000 2.562 206 F HA 0.791 5.319 4.527 0.001 0.000 0.319 206 F C -1.044 174.733 175.800 -0.038 0.000 1.154 206 F CA -0.506 57.578 58.000 0.141 0.000 0.931 206 F CB 1.766 40.858 39.000 0.154 0.000 1.198 206 F HN 0.275 nan 8.300 nan 0.000 0.444 207 V N 5.329 124.722 119.914 -0.868 0.000 2.448 207 V HA 0.880 5.000 4.120 0.001 0.000 0.295 207 V C -0.029 175.431 176.094 -1.056 0.000 1.025 207 V CA -0.466 61.182 62.300 -1.086 0.000 0.859 207 V CB 1.276 32.340 31.823 -1.266 0.000 0.988 207 V HN 1.020 nan 8.190 nan 0.000 0.431 208 G N 2.525 110.817 108.800 -0.847 0.000 2.667 208 G HA2 0.749 4.709 3.960 0.001 0.000 0.298 208 G HA3 0.749 4.709 3.960 0.001 0.000 0.298 208 G C -0.659 174.147 174.900 -0.156 0.000 1.377 208 G CA 0.075 44.941 45.100 -0.390 0.000 0.964 208 G HN 0.917 nan 8.290 nan 0.000 0.493 209 S N -0.465 115.229 115.700 -0.009 0.000 2.971 209 S HA 0.608 5.078 4.470 0.001 0.000 0.320 209 S C 1.260 175.896 174.600 0.060 0.000 1.111 209 S CA 0.206 58.424 58.200 0.030 0.000 0.870 209 S CB 1.128 64.359 63.200 0.052 0.000 1.331 209 S HN 0.454 nan 8.310 nan 0.000 0.635 210 S N 0.666 116.402 115.700 0.061 0.000 2.419 210 S HA 0.004 4.475 4.470 0.001 0.000 0.233 210 S C 1.664 176.299 174.600 0.058 0.000 1.016 210 S CA 1.278 59.511 58.200 0.055 0.000 0.974 210 S CB -0.424 62.805 63.200 0.049 0.000 0.786 210 S HN 0.638 nan 8.310 nan 0.000 0.492 211 R N -0.977 119.570 120.500 0.078 0.000 2.125 211 R HA 0.255 4.596 4.340 0.001 0.000 0.195 211 R C 0.388 176.736 176.300 0.079 0.000 1.138 211 R CA -0.074 56.072 56.100 0.076 0.000 1.123 211 R CB -0.210 30.148 30.300 0.096 0.000 1.049 211 R HN 0.331 nan 8.270 nan 0.000 0.503 212 Y N 1.873 122.163 120.300 -0.017 0.000 2.377 212 Y HA 0.223 4.774 4.550 0.001 0.000 0.330 212 Y C -0.536 175.298 175.900 -0.110 0.000 1.108 212 Y CA 0.264 58.337 58.100 -0.045 0.000 1.308 212 Y CB 1.073 39.521 38.460 -0.020 0.000 1.216 212 Y HN -0.064 nan 8.280 nan 0.000 0.518 213 S N 6.458 121.908 115.700 -0.416 0.000 2.689 213 S HA 0.460 4.930 4.470 0.001 0.000 0.274 213 S C -1.634 172.716 174.600 -0.417 0.000 1.176 213 S CA -0.830 57.201 58.200 -0.281 0.000 1.014 213 S CB 0.491 63.674 63.200 -0.027 0.000 1.071 213 S HN 0.763 nan 8.310 nan 0.000 0.478 214 K N 2.926 123.069 120.400 -0.430 0.000 2.542 214 K HA 0.440 4.760 4.320 0.001 0.000 0.259 214 K C -1.740 174.609 176.600 -0.419 0.000 0.932 214 K CA -0.705 55.316 56.287 -0.444 0.000 0.820 214 K CB 1.607 33.714 32.500 -0.655 0.000 1.345 214 K HN 0.486 nan 8.250 nan 0.000 0.432 215 K N 3.864 124.094 120.400 -0.283 0.000 2.235 215 K HA 0.397 4.718 4.320 0.001 0.000 0.266 215 K C -1.429 174.977 176.600 -0.323 0.000 0.980 215 K CA -0.567 55.676 56.287 -0.072 0.000 0.849 215 K CB 0.597 33.144 32.500 0.079 0.000 1.098 215 K HN 0.356 nan 8.250 nan 0.000 0.445 216 F N 2.954 122.975 119.950 0.118 0.000 2.436 216 F HA 0.403 4.930 4.527 0.000 0.000 0.340 216 F C 0.439 176.299 175.800 0.100 0.000 1.113 216 F CA -0.863 57.182 58.000 0.075 0.000 1.022 216 F CB 1.398 40.408 39.000 0.016 0.000 1.128 216 F HN 0.112 nan 8.300 nan 0.000 0.466 217 K N 3.827 124.383 120.400 0.261 0.000 2.339 217 K HA 0.399 4.719 4.320 0.001 0.000 0.264 217 K C -2.691 174.045 176.600 0.226 0.000 0.986 217 K CA -2.212 54.190 56.287 0.193 0.000 0.866 217 K CB 1.731 34.307 32.500 0.127 0.000 1.103 217 K HN 0.218 nan 8.250 nan 0.000 0.441 218 P HA 0.017 nan 4.420 nan 0.000 0.263 218 P C -0.828 176.636 177.300 0.273 0.000 1.195 218 P CA 0.208 63.421 63.100 0.188 0.000 0.762 218 P CB 0.398 32.107 31.700 0.016 0.000 0.799 219 E N 3.471 123.939 120.200 0.447 0.000 1.993 219 E HA 0.247 4.597 4.350 0.001 0.000 0.271 219 E C -0.138 176.527 176.600 0.109 0.000 1.008 219 E CA -0.350 56.130 56.400 0.133 0.000 0.814 219 E CB 0.353 30.010 29.700 -0.072 0.000 1.098 219 E HN 0.426 nan 8.360 nan 0.000 0.407 220 I N 3.084 123.709 120.570 0.092 0.000 2.337 220 I HA 0.448 4.619 4.170 0.001 0.000 0.291 220 I C 0.279 176.427 176.117 0.051 0.000 1.046 220 I CA -0.004 61.342 61.300 0.076 0.000 1.324 220 I CB 0.814 38.861 38.000 0.078 0.000 1.409 220 I HN 0.526 nan 8.210 nan 0.000 0.494 221 A N 6.782 129.630 122.820 0.046 0.000 2.511 221 A HA 0.673 4.994 4.320 0.001 0.000 0.293 221 A C -1.453 176.156 177.584 0.041 0.000 1.098 221 A CA -0.606 51.452 52.037 0.036 0.000 0.643 221 A CB 1.188 20.201 19.000 0.021 0.000 1.302 221 A HN 0.377 nan 8.150 nan 0.000 0.446 222 I N 1.308 121.899 120.570 0.035 0.000 2.307 222 I HA 0.446 4.616 4.170 0.001 0.000 0.289 222 I C -0.040 176.095 176.117 0.031 0.000 1.021 222 I CA -0.154 61.168 61.300 0.037 0.000 1.224 222 I CB 0.633 38.653 38.000 0.033 0.000 1.376 222 I HN 0.603 nan 8.210 nan 0.000 0.470 223 R N 6.593 127.114 120.500 0.036 0.000 2.598 223 R HA 0.541 4.881 4.340 0.001 0.000 0.279 223 R C -2.446 173.871 176.300 0.028 0.000 0.984 223 R CA -1.866 54.252 56.100 0.030 0.000 0.999 223 R CB 0.076 30.397 30.300 0.034 0.000 1.114 223 R HN 0.276 nan 8.270 nan 0.000 0.493 224 P HA -0.073 nan 4.420 nan 0.000 0.261 224 P C -0.844 176.467 177.300 0.017 0.000 1.183 224 P CA 0.297 63.408 63.100 0.018 0.000 0.761 224 P CB 0.327 32.037 31.700 0.016 0.000 0.785 225 K N 2.097 122.505 120.400 0.014 0.000 2.466 225 K HA 0.132 4.452 4.320 0.001 0.000 0.278 225 K C -0.372 176.228 176.600 0.001 0.000 1.048 225 K CA 0.175 56.466 56.287 0.006 0.000 1.088 225 K CB 0.082 32.585 32.500 0.005 0.000 0.884 225 K HN 0.210 nan 8.250 nan 0.000 0.478 226 V N 5.183 125.093 119.914 -0.008 0.000 2.376 226 V HA 0.233 4.354 4.120 0.001 0.000 0.287 226 V C 0.169 176.241 176.094 -0.037 0.000 1.015 226 V CA -0.796 61.498 62.300 -0.010 0.000 0.834 226 V CB 0.994 32.821 31.823 0.006 0.000 1.001 226 V HN 0.868 nan 8.190 nan 0.000 0.428 227 R N 3.494 123.976 120.500 -0.029 0.000 3.531 227 R HA -0.194 4.147 4.340 0.001 0.000 0.280 227 R C 0.467 176.731 176.300 -0.059 0.000 1.130 227 R CA 0.736 56.811 56.100 -0.042 0.000 0.757 227 R CB -1.413 28.856 30.300 -0.051 0.000 1.218 227 R HN 0.943 nan 8.270 nan 0.000 0.454 228 D N -1.812 118.565 120.400 -0.039 0.000 2.792 228 D HA -0.159 4.482 4.640 0.001 0.000 0.192 228 D C -0.528 175.750 176.300 -0.037 0.000 1.007 228 D CA 1.709 55.692 54.000 -0.029 0.000 1.020 228 D CB -0.235 40.552 40.800 -0.021 0.000 1.089 228 D HN 0.381 nan 8.370 nan 0.000 0.438 229 Q N 0.632 120.382 119.800 -0.082 0.000 2.303 229 Q HA 0.313 4.653 4.340 0.001 0.000 0.257 229 Q C 0.876 176.872 176.000 -0.008 0.000 0.941 229 Q CA 0.065 55.816 55.803 -0.087 0.000 0.931 229 Q CB 1.234 29.763 28.738 -0.349 0.000 1.215 229 Q HN 0.315 nan 8.270 nan 0.000 0.437 230 E N 1.196 121.425 120.200 0.048 0.000 2.442 230 E HA 0.087 4.438 4.350 0.001 0.000 0.195 230 E C 0.678 177.337 176.600 0.099 0.000 1.030 230 E CA 0.073 56.510 56.400 0.062 0.000 0.869 230 E CB 0.591 30.326 29.700 0.058 0.000 0.857 230 E HN 0.629 nan 8.360 nan 0.000 0.505 231 G N 0.563 109.462 108.800 0.166 0.000 2.522 231 G HA2 0.448 4.409 3.960 0.001 0.000 0.304 231 G HA3 0.448 4.409 3.960 0.001 0.000 0.304 231 G C -0.192 174.892 174.900 0.307 0.000 1.210 231 G CA -0.551 44.683 45.100 0.223 0.000 0.960 231 G HN -0.099 nan 8.290 nan 0.000 0.497 232 R N -0.686 119.970 120.500 0.259 0.000 2.837 232 R HA 0.543 4.883 4.340 0.001 0.000 0.271 232 R C -1.227 175.164 176.300 0.151 0.000 0.993 232 R CA -0.905 55.362 56.100 0.279 0.000 0.931 232 R CB 2.296 32.670 30.300 0.123 0.000 1.206 232 R HN 0.553 nan 8.270 nan 0.000 0.474 233 M N 2.187 121.799 119.600 0.020 0.000 2.124 233 M HA 0.342 4.823 4.480 0.001 0.000 0.280 233 M C -1.551 174.382 176.300 -0.611 0.000 0.954 233 M CA -0.641 54.437 55.300 -0.370 0.000 0.958 233 M CB 1.439 33.601 32.600 -0.731 0.000 1.611 233 M HN 0.362 nan 8.290 nan 0.000 0.449 234 N N 3.547 121.991 118.700 -0.427 0.000 2.499 234 N HA 0.357 5.097 4.740 0.001 0.000 0.281 234 N C -1.813 173.176 175.510 -0.868 0.000 1.098 234 N CA 0.153 52.893 53.050 -0.517 0.000 0.979 234 N CB 0.642 39.039 38.487 -0.151 0.000 1.121 234 N HN 0.461 nan 8.380 nan 0.000 0.466 235 Y N 1.325 121.183 120.300 -0.735 0.000 2.352 235 Y HA 0.424 4.974 4.550 0.001 0.000 0.339 235 Y C -0.486 174.710 175.900 -1.173 0.000 0.992 235 Y CA -0.694 56.850 58.100 -0.927 0.000 1.100 235 Y CB 0.875 38.605 38.460 -1.216 0.000 1.192 235 Y HN 0.399 nan 8.280 nan 0.000 0.458 236 Y N 2.221 122.017 120.300 -0.840 0.000 2.570 236 Y HA 0.541 5.091 4.550 0.000 0.000 0.345 236 Y C -0.493 174.762 175.900 -1.075 0.000 1.014 236 Y CA -1.697 55.802 58.100 -1.002 0.000 1.063 236 Y CB 1.910 39.571 38.460 -1.331 0.000 1.272 236 Y HN 0.681 nan 8.280 nan 0.000 0.477 237 W N -0.144 120.785 121.300 -0.619 0.000 3.042 237 W HA 0.774 5.435 4.660 0.000 0.000 0.342 237 W C -1.857 174.653 176.519 -0.016 0.000 1.240 237 W CA -1.034 56.146 57.345 -0.276 0.000 1.166 237 W CB 1.590 31.052 29.460 0.003 0.000 1.469 237 W HN 0.640 nan 8.180 nan 0.000 0.579 238 T N 0.597 115.407 114.554 0.426 0.000 2.786 238 T HA 0.531 4.881 4.350 0.001 0.000 0.316 238 T C -2.083 172.887 174.700 0.450 0.000 1.503 238 T CA -0.656 61.598 62.100 0.257 0.000 1.019 238 T CB 1.410 70.311 68.868 0.054 0.000 1.415 238 T HN 0.470 nan 8.240 nan 0.000 0.496 239 L N 3.024 124.463 121.223 0.359 0.000 2.295 239 L HA 0.566 4.906 4.340 0.001 0.000 0.281 239 L C -0.296 176.715 176.870 0.236 0.000 1.018 239 L CA -1.044 53.990 54.840 0.324 0.000 0.841 239 L CB 1.743 43.999 42.059 0.329 0.000 1.218 239 L HN 0.415 nan 8.230 nan 0.000 0.424 240 V N 3.323 123.376 119.914 0.231 0.000 2.455 240 V HA 0.109 4.229 4.120 0.001 0.000 0.273 240 V C 0.624 176.817 176.094 0.165 0.000 1.045 240 V CA -0.699 61.718 62.300 0.194 0.000 0.976 240 V CB 0.616 32.580 31.823 0.234 0.000 0.993 240 V HN 0.596 nan 8.190 nan 0.000 0.475 241 E N 6.002 126.278 120.200 0.127 0.000 2.404 241 E HA 0.165 4.515 4.350 0.001 0.000 0.261 241 E C -2.363 174.285 176.600 0.080 0.000 1.074 241 E CA -1.946 54.514 56.400 0.099 0.000 0.917 241 E CB 0.227 29.975 29.700 0.079 0.000 0.965 241 E HN 0.412 nan 8.360 nan 0.000 0.433 242 P HA 0.004 nan 4.420 nan 0.000 0.263 242 P C 0.661 177.971 177.300 0.017 0.000 1.195 242 P CA 1.024 64.147 63.100 0.037 0.000 0.762 242 P CB 0.356 32.074 31.700 0.030 0.000 0.799 243 G N 1.674 110.468 108.800 -0.009 0.000 2.176 243 G HA2 -0.215 3.746 3.960 0.001 0.000 0.253 243 G HA3 -0.215 3.746 3.960 0.001 0.000 0.253 243 G C 0.149 175.038 174.900 -0.019 0.000 0.979 243 G CA 0.067 45.153 45.100 -0.023 0.000 0.641 243 G HN 0.608 nan 8.290 nan 0.000 0.530 244 D N 0.853 121.253 120.400 -0.000 0.000 2.277 244 D HA 0.628 5.268 4.640 0.001 0.000 0.250 244 D C 0.413 176.710 176.300 -0.005 0.000 1.032 244 D CA -0.271 53.737 54.000 0.014 0.000 0.947 244 D CB 0.891 41.721 40.800 0.049 0.000 1.159 244 D HN 0.566 nan 8.370 nan 0.000 0.460 245 K N 1.529 121.935 120.400 0.009 0.000 2.385 245 K HA 0.611 4.932 4.320 0.001 0.000 0.248 245 K C -1.096 175.544 176.600 0.066 0.000 0.955 245 K CA -0.969 55.326 56.287 0.013 0.000 0.816 245 K CB 1.890 34.382 32.500 -0.012 0.000 1.250 245 K HN 0.433 nan 8.250 nan 0.000 0.434 246 I N 1.793 122.440 120.570 0.129 0.000 2.465 246 I HA 0.301 4.471 4.170 0.001 0.000 0.291 246 I C -1.286 174.883 176.117 0.087 0.000 1.014 246 I CA -0.416 60.920 61.300 0.060 0.000 1.093 246 I CB 2.282 40.319 38.000 0.062 0.000 1.267 246 I HN 0.783 nan 8.210 nan 0.000 0.431 247 T N 7.230 121.733 114.554 -0.085 0.000 2.824 247 T HA 0.538 4.889 4.350 0.001 0.000 0.280 247 T C -0.887 173.657 174.700 -0.261 0.000 0.995 247 T CA -0.097 62.004 62.100 0.001 0.000 1.009 247 T CB 0.752 69.673 68.868 0.088 0.000 0.955 247 T HN 0.248 nan 8.240 nan 0.000 0.452 248 F N 1.890 121.836 119.950 -0.006 0.000 2.495 248 F HA 0.530 5.057 4.527 0.000 0.000 0.327 248 F C 0.581 176.389 175.800 0.014 0.000 1.103 248 F CA -0.890 57.062 58.000 -0.079 0.000 0.949 248 F CB 1.687 40.603 39.000 -0.140 0.000 1.142 248 F HN 0.461 nan 8.300 nan 0.000 0.457 249 E N 2.454 122.769 120.200 0.191 0.000 2.361 249 E HA 0.704 5.055 4.350 0.001 0.000 0.270 249 E C -1.914 174.700 176.600 0.024 0.000 0.911 249 E CA -0.491 56.008 56.400 0.165 0.000 0.818 249 E CB 1.237 31.106 29.700 0.283 0.000 1.332 249 E HN 0.746 nan 8.360 nan 0.000 0.402 250 A N 2.329 125.098 122.820 -0.085 0.000 2.475 250 A HA 0.537 4.857 4.320 0.001 0.000 0.301 250 A C 0.179 177.635 177.584 -0.214 0.000 1.059 250 A CA -0.522 51.371 52.037 -0.241 0.000 0.710 250 A CB 1.660 20.574 19.000 -0.144 0.000 1.288 250 A HN 0.569 nan 8.150 nan 0.000 0.408 251 T N -1.378 112.913 114.554 -0.439 0.000 3.176 251 T HA 0.556 4.907 4.350 0.001 0.000 0.263 251 T C 0.707 175.041 174.700 -0.610 0.000 1.021 251 T CA 0.431 62.374 62.100 -0.261 0.000 0.905 251 T CB -0.368 68.341 68.868 -0.265 0.000 1.057 251 T HN 2.406 nan 8.240 nan 0.000 0.558 252 G N 1.095 109.399 108.800 -0.827 0.000 2.351 252 G HA2 0.220 4.180 3.960 0.001 0.000 0.353 252 G HA3 0.220 4.180 3.960 0.001 0.000 0.353 252 G C -0.333 173.886 174.900 -1.134 0.000 1.358 252 G CA -0.401 43.788 45.100 -1.519 0.000 0.995 252 G HN 0.087 nan 8.290 nan 0.000 0.611 253 N N -2.351 115.345 118.700 -1.673 0.000 2.878 253 N HA -0.194 4.547 4.740 0.001 0.000 0.247 253 N C 0.128 175.476 175.510 -0.270 0.000 1.021 253 N CA 1.235 53.834 53.050 -0.750 0.000 0.873 253 N CB -0.605 37.519 38.487 -0.606 0.000 1.128 253 N HN 1.009 nan 8.380 nan 0.000 0.571 254 L N 1.886 122.995 121.223 -0.191 0.000 2.264 254 L HA 0.363 4.703 4.340 0.001 0.000 0.287 254 L C -0.099 176.721 176.870 -0.084 0.000 1.039 254 L CA -0.555 54.210 54.840 -0.125 0.000 0.829 254 L CB 1.469 43.446 42.059 -0.135 0.000 1.211 254 L HN -0.054 nan 8.230 nan 0.000 0.427 255 V N 6.773 126.633 119.914 -0.091 0.000 2.341 255 V HA 0.115 4.235 4.120 0.001 0.000 0.248 255 V C 0.585 176.665 176.094 -0.023 0.000 1.107 255 V CA -0.240 62.023 62.300 -0.061 0.000 1.069 255 V CB 0.200 31.980 31.823 -0.070 0.000 1.177 255 V HN 0.631 nan 8.190 nan 0.000 0.492 256 V N 4.546 124.357 119.914 -0.172 0.000 2.924 256 V HA 0.413 4.533 4.120 0.001 0.000 0.305 256 V C -2.191 173.858 176.094 -0.076 0.000 1.073 256 V CA -1.990 60.134 62.300 -0.293 0.000 1.098 256 V CB 0.395 31.815 31.823 -0.673 0.000 1.000 256 V HN 0.577 nan 8.190 nan 0.000 0.484 257 P HA 0.314 nan 4.420 nan 0.000 0.271 257 P C -0.039 177.357 177.300 0.160 0.000 1.216 257 P CA -0.170 62.982 63.100 0.085 0.000 0.776 257 P CB 0.924 32.671 31.700 0.079 0.000 0.881 258 R N 2.129 122.670 120.500 0.069 0.000 2.167 258 R HA 0.164 4.505 4.340 0.001 0.000 0.195 258 R C -0.221 175.858 176.300 -0.367 0.000 1.027 258 R CA 0.389 56.473 56.100 -0.027 0.000 1.114 258 R CB 0.256 30.595 30.300 0.065 0.000 1.075 258 R HN 0.373 nan 8.270 nan 0.000 0.538 259 Y N 0.339 120.473 120.300 -0.276 0.000 2.352 259 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 259 Y C 0.142 175.556 175.900 -0.811 0.000 0.992 259 Y CA -0.716 57.044 58.100 -0.567 0.000 1.100 259 Y CB 2.097 40.244 38.460 -0.521 0.000 1.192 259 Y HN 0.196 nan 8.280 nan 0.000 0.458 260 A N 2.499 124.670 122.820 -1.081 0.000 2.452 260 A HA 0.899 5.219 4.320 0.001 0.000 0.285 260 A C -1.754 175.038 177.584 -1.319 0.000 1.209 260 A CA -0.614 50.796 52.037 -1.045 0.000 0.940 260 A CB 0.766 19.184 19.000 -0.969 0.000 1.440 260 A HN 0.586 nan 8.150 nan 0.000 0.480 261 F N -0.325 119.416 119.950 -0.348 0.000 2.659 261 F HA 0.548 5.075 4.527 0.000 0.000 0.342 261 F C 0.582 176.338 175.800 -0.074 0.000 1.168 261 F CA -0.401 57.416 58.000 -0.305 0.000 1.003 261 F CB 1.530 40.204 39.000 -0.543 0.000 1.267 261 F HN 0.646 nan 8.300 nan 0.000 0.463 262 A N 5.460 128.438 122.820 0.263 0.000 2.491 262 A HA 0.563 4.883 4.320 0.001 0.000 0.261 262 A C -0.241 177.352 177.584 0.015 0.000 1.101 262 A CA 0.115 52.250 52.037 0.162 0.000 0.772 262 A CB 0.252 19.301 19.000 0.081 0.000 1.043 262 A HN 0.867 nan 8.150 nan 0.000 0.501 263 M N 2.723 122.357 119.600 0.055 0.000 2.322 263 M HA 0.378 4.858 4.480 0.001 0.000 0.286 263 M C -1.422 174.924 176.300 0.077 0.000 1.111 263 M CA -0.101 55.238 55.300 0.065 0.000 0.941 263 M CB 1.856 34.521 32.600 0.107 0.000 1.671 263 M HN 0.759 nan 8.290 nan 0.000 0.470 264 E N 4.469 124.703 120.200 0.057 0.000 2.145 264 E HA 0.405 4.756 4.350 0.001 0.000 0.262 264 E C -1.210 175.393 176.600 0.004 0.000 0.883 264 E CA -0.593 55.827 56.400 0.033 0.000 0.748 264 E CB 1.457 31.168 29.700 0.018 0.000 1.140 264 E HN 0.600 nan 8.360 nan 0.000 0.417 265 R N 2.505 123.014 120.500 0.016 0.000 2.532 265 R HA 0.477 4.817 4.340 0.001 0.000 0.295 265 R C -0.478 175.816 176.300 -0.009 0.000 0.968 265 R CA -0.900 55.194 56.100 -0.010 0.000 0.916 265 R CB 1.065 31.379 30.300 0.023 0.000 1.124 265 R HN 0.366 nan 8.270 nan 0.000 0.463 266 N N 1.690 120.371 118.700 -0.031 0.000 2.372 266 N HA 0.373 5.113 4.740 0.001 0.000 0.291 266 N C -0.828 174.680 175.510 -0.003 0.000 1.024 266 N CA -0.854 52.188 53.050 -0.014 0.000 0.873 266 N CB 2.032 40.505 38.487 -0.024 0.000 1.206 266 N HN 0.658 nan 8.380 nan 0.000 0.486 267 A N 1.059 123.886 122.820 0.010 0.000 2.386 267 A HA 0.578 4.898 4.320 0.001 0.000 0.248 267 A C 1.295 178.887 177.584 0.013 0.000 1.082 267 A CA 0.434 52.481 52.037 0.017 0.000 0.789 267 A CB -0.284 18.730 19.000 0.024 0.000 1.025 267 A HN 1.217 nan 8.150 nan 0.000 0.490 268 G N -0.263 108.546 108.800 0.015 0.000 2.135 268 G HA2 -0.020 3.941 3.960 0.001 0.000 0.183 268 G HA3 -0.020 3.941 3.960 0.001 0.000 0.183 268 G C 0.294 175.201 174.900 0.012 0.000 1.004 268 G CA 0.540 45.647 45.100 0.012 0.000 0.677 268 G HN 1.352 nan 8.290 nan 0.000 0.512 269 S N -1.504 114.209 115.700 0.021 0.000 2.618 269 S HA 0.987 5.457 4.470 0.001 0.000 0.284 269 S C 0.736 175.348 174.600 0.020 0.000 1.102 269 S CA 0.783 59.003 58.200 0.034 0.000 0.984 269 S CB 1.662 64.912 63.200 0.083 0.000 1.280 269 S HN 1.811 nan 8.310 nan 0.000 0.525 270 G N -0.415 108.407 108.800 0.037 0.000 2.619 270 G HA2 0.611 4.572 3.960 0.001 0.000 0.305 270 G HA3 0.611 4.572 3.960 0.001 0.000 0.305 270 G C -2.042 172.873 174.900 0.026 0.000 1.330 270 G CA -0.652 44.451 45.100 0.004 0.000 0.789 270 G HN 0.674 nan 8.290 nan 0.000 0.487 271 I N 0.815 121.371 120.570 -0.023 0.000 2.468 271 I HA 0.387 4.557 4.170 0.001 0.000 0.285 271 I C -0.632 175.453 176.117 -0.053 0.000 1.039 271 I CA -0.441 60.837 61.300 -0.038 0.000 1.074 271 I CB 2.061 40.002 38.000 -0.098 0.000 1.228 271 I HN 0.200 nan 8.210 nan 0.000 0.436 272 I N 6.786 127.342 120.570 -0.023 0.000 2.315 272 I HA 0.308 4.478 4.170 0.001 0.000 0.291 272 I C -0.486 175.582 176.117 -0.081 0.000 1.006 272 I CA -0.644 60.619 61.300 -0.062 0.000 1.265 272 I CB 1.375 39.343 38.000 -0.053 0.000 1.387 272 I HN 0.379 nan 8.210 nan 0.000 0.475 273 I N 6.251 126.766 120.570 -0.091 0.000 2.287 273 I HA 0.244 4.414 4.170 0.001 0.000 0.290 273 I C 0.285 176.356 176.117 -0.078 0.000 1.069 273 I CA 0.523 61.769 61.300 -0.090 0.000 1.237 273 I CB 0.772 38.727 38.000 -0.075 0.000 1.418 273 I HN 0.473 nan 8.210 nan 0.000 0.481 274 S N 3.653 119.312 115.700 -0.068 0.000 2.570 274 S HA 0.402 4.872 4.470 0.001 0.000 0.270 274 S C 0.027 174.624 174.600 -0.005 0.000 1.149 274 S CA -0.685 57.489 58.200 -0.043 0.000 0.837 274 S CB 1.426 64.594 63.200 -0.053 0.000 1.124 274 S HN 0.577 nan 8.310 nan 0.000 0.465 275 D N 1.428 121.833 120.400 0.008 0.000 2.305 275 D HA 0.068 4.708 4.640 0.001 0.000 0.206 275 D C 0.219 176.550 176.300 0.052 0.000 0.974 275 D CA 0.588 54.609 54.000 0.034 0.000 0.871 275 D CB -0.094 40.718 40.800 0.019 0.000 0.947 275 D HN 0.580 nan 8.370 nan 0.000 0.516 276 T N 3.572 118.150 114.554 0.040 0.000 2.903 276 T HA 0.009 4.359 4.350 0.001 0.000 0.299 276 T C -2.351 172.392 174.700 0.071 0.000 1.041 276 T CA -0.586 61.543 62.100 0.049 0.000 1.138 276 T CB 0.602 69.489 68.868 0.032 0.000 1.040 276 T HN -0.020 nan 8.240 nan 0.000 0.524 277 P HA 0.177 nan 4.420 nan 0.000 0.268 277 P C -0.140 177.231 177.300 0.117 0.000 1.204 277 P CA -0.449 62.696 63.100 0.075 0.000 0.768 277 P CB 0.431 32.224 31.700 0.154 0.000 0.842 278 V N 5.145 125.048 119.914 -0.017 0.000 2.686 278 V HA 0.154 4.274 4.120 0.001 0.000 0.295 278 V C -0.289 175.813 176.094 0.014 0.000 1.055 278 V CA 0.328 62.626 62.300 -0.004 0.000 1.050 278 V CB -0.064 31.670 31.823 -0.148 0.000 0.984 278 V HN 0.524 nan 8.190 nan 0.000 0.482 279 H N 3.224 122.275 119.070 -0.032 0.000 2.928 279 H HA 0.294 4.851 4.556 0.001 0.000 0.371 279 H C -1.277 174.043 175.328 -0.015 0.000 1.186 279 H CA -0.646 55.388 56.048 -0.023 0.000 1.134 279 H CB 2.109 31.868 29.762 -0.005 0.000 1.824 279 H HN 0.748 nan 8.280 nan 0.000 0.554 280 D N 2.250 122.686 120.400 0.060 0.000 2.558 280 D HA 0.208 4.849 4.640 0.001 0.000 0.221 280 D C -0.530 175.823 176.300 0.088 0.000 1.143 280 D CA -0.117 53.912 54.000 0.048 0.000 1.010 280 D CB -0.901 39.901 40.800 0.004 0.000 1.068 280 D HN 0.493 nan 8.370 nan 0.000 0.511 281 c N 1.449 120.104 118.600 0.092 0.000 3.173 281 c HA 0.672 5.242 4.570 0.001 0.000 0.310 281 c C -0.601 173.524 174.090 0.058 0.000 1.306 281 c CA -1.239 55.134 56.329 0.072 0.000 1.426 281 c CB 1.269 43.820 42.510 0.069 0.000 1.800 281 c HN 0.340 nan 8.230 nan 0.000 0.470 282 N N 1.120 119.846 118.700 0.043 0.000 2.455 282 N HA 0.705 5.445 4.740 0.001 0.000 0.280 282 N C -0.408 175.122 175.510 0.033 0.000 1.055 282 N CA 0.197 53.270 53.050 0.038 0.000 0.961 282 N CB 1.732 40.236 38.487 0.028 0.000 1.121 282 N HN 0.950 nan 8.380 nan 0.000 0.476 283 T N -1.230 113.346 114.554 0.037 0.000 2.883 283 T HA 0.335 4.685 4.350 0.001 0.000 0.301 283 T C 0.416 175.126 174.700 0.016 0.000 1.158 283 T CA -0.391 61.723 62.100 0.023 0.000 1.007 283 T CB 1.584 70.464 68.868 0.020 0.000 1.186 283 T HN 0.394 nan 8.240 nan 0.000 0.499 284 T N 0.717 115.273 114.554 0.003 0.000 3.001 284 T HA 0.304 4.655 4.350 0.001 0.000 0.251 284 T C 0.093 174.781 174.700 -0.020 0.000 1.040 284 T CA 0.029 62.126 62.100 -0.004 0.000 0.985 284 T CB -0.258 68.607 68.868 -0.005 0.000 1.011 284 T HN 0.636 nan 8.240 nan 0.000 0.509 285 c N 2.019 120.603 118.600 -0.027 0.000 2.642 285 c HA 0.774 5.344 4.570 0.001 0.000 0.344 285 c C -1.396 172.650 174.090 -0.072 0.000 1.110 285 c CA -0.641 55.659 56.329 -0.048 0.000 1.298 285 c CB 1.058 43.551 42.510 -0.028 0.000 1.827 285 c HN 0.485 nan 8.230 nan 0.000 0.467 286 Q N 2.956 122.674 119.800 -0.137 0.000 2.340 286 Q HA 0.738 5.078 4.340 0.001 0.000 0.268 286 Q C -0.163 175.705 176.000 -0.220 0.000 1.031 286 Q CA 0.074 55.760 55.803 -0.194 0.000 0.804 286 Q CB 1.950 30.477 28.738 -0.352 0.000 1.286 286 Q HN 0.936 nan 8.270 nan 0.000 0.448 287 T N 0.503 114.936 114.554 -0.202 0.000 2.930 287 T HA 0.605 4.955 4.350 0.001 0.000 0.290 287 T C -2.052 172.454 174.700 -0.323 0.000 1.052 287 T CA -2.184 59.750 62.100 -0.277 0.000 1.017 287 T CB 1.424 70.144 68.868 -0.247 0.000 1.137 287 T HN 0.394 nan 8.240 nan 0.000 0.511 288 P HA 0.008 nan 4.420 nan 0.000 0.219 288 P C 0.941 178.072 177.300 -0.282 0.000 1.146 288 P CA 1.120 64.000 63.100 -0.366 0.000 0.808 288 P CB 0.077 31.476 31.700 -0.502 0.000 0.779 289 K N -1.702 118.480 120.400 -0.364 0.000 2.262 289 K HA 0.315 4.635 4.320 0.001 0.000 0.200 289 K C 1.143 177.566 176.600 -0.294 0.000 1.049 289 K CA 0.645 56.725 56.287 -0.345 0.000 0.979 289 K CB 0.128 32.315 32.500 -0.521 0.000 0.773 289 K HN 0.160 nan 8.250 nan 0.000 0.474 290 G N -0.016 108.640 108.800 -0.240 0.000 2.321 290 G HA2 0.420 4.381 3.960 0.001 0.000 0.298 290 G HA3 0.420 4.381 3.960 0.001 0.000 0.298 290 G C -1.800 173.093 174.900 -0.012 0.000 1.385 290 G CA -0.560 44.542 45.100 0.003 0.000 0.856 290 G HN 0.115 nan 8.290 nan 0.000 0.584 291 A N -0.627 122.215 122.820 0.037 0.000 2.304 291 A HA 0.814 5.135 4.320 0.001 0.000 0.271 291 A C 0.012 177.623 177.584 0.045 0.000 1.091 291 A CA -0.370 51.675 52.037 0.014 0.000 0.812 291 A CB 0.376 19.384 19.000 0.012 0.000 1.056 291 A HN 0.873 nan 8.150 nan 0.000 0.489 292 I N 1.779 122.362 120.570 0.023 0.000 2.382 292 I HA 0.188 4.358 4.170 0.001 0.000 0.286 292 I C -0.404 175.723 176.117 0.017 0.000 1.002 292 I CA -0.526 60.795 61.300 0.035 0.000 1.135 292 I CB 1.598 39.620 38.000 0.036 0.000 1.288 292 I HN 0.629 nan 8.210 nan 0.000 0.448 293 N N 4.968 123.678 118.700 0.016 0.000 2.678 293 N HA 0.290 5.030 4.740 0.001 0.000 0.231 293 N C -0.947 174.565 175.510 0.005 0.000 1.038 293 N CA 0.150 53.203 53.050 0.006 0.000 0.932 293 N CB 0.818 39.307 38.487 0.003 0.000 1.176 293 N HN 0.625 nan 8.380 nan 0.000 0.511 294 T N 0.409 114.963 114.554 0.000 0.000 2.883 294 T HA 0.412 4.762 4.350 0.001 0.000 0.301 294 T C 0.170 174.860 174.700 -0.017 0.000 1.158 294 T CA -0.404 61.694 62.100 -0.004 0.000 1.007 294 T CB 1.247 70.117 68.868 0.003 0.000 1.186 294 T HN 0.187 nan 8.240 nan 0.000 0.499 295 S N 1.358 117.044 115.700 -0.022 0.000 2.520 295 S HA 0.420 4.890 4.470 0.001 0.000 0.219 295 S C 0.554 175.119 174.600 -0.059 0.000 1.028 295 S CA -0.354 57.825 58.200 -0.036 0.000 0.921 295 S CB -0.070 63.113 63.200 -0.028 0.000 0.844 295 S HN 0.548 nan 8.310 nan 0.000 0.495 296 L N 2.515 123.707 121.223 -0.051 0.000 2.483 296 L HA 0.139 4.479 4.340 0.001 0.000 0.276 296 L C -1.634 175.132 176.870 -0.174 0.000 1.213 296 L CA -1.109 53.685 54.840 -0.076 0.000 0.843 296 L CB 0.020 42.070 42.059 -0.016 0.000 1.107 296 L HN 0.013 nan 8.230 nan 0.000 0.487 297 P HA -0.010 nan 4.420 nan 0.000 0.225 297 P C -0.609 176.154 177.300 -0.894 0.000 1.156 297 P CA 1.110 63.752 63.100 -0.763 0.000 0.787 297 P CB 0.268 31.215 31.700 -1.255 0.000 0.802 298 F N -0.612 119.340 119.950 0.003 0.000 2.588 298 F HA 0.550 5.077 4.527 0.001 0.000 0.314 298 F C -0.031 175.776 175.800 0.011 0.000 1.069 298 F CA -1.100 56.900 58.000 -0.000 0.000 0.931 298 F CB 1.500 40.486 39.000 -0.024 0.000 1.260 298 F HN -0.311 nan 8.300 nan 0.000 0.465 299 Q N 0.258 120.187 119.800 0.214 0.000 2.359 299 Q HA 0.491 4.831 4.340 0.001 0.000 0.274 299 Q C -0.989 175.102 176.000 0.151 0.000 1.074 299 Q CA -0.877 55.024 55.803 0.164 0.000 0.810 299 Q CB 2.045 30.879 28.738 0.160 0.000 1.342 299 Q HN 0.514 nan 8.270 nan 0.000 0.427 300 N N 2.171 120.950 118.700 0.130 0.000 2.238 300 N HA 0.181 4.921 4.740 0.001 0.000 0.235 300 N C -0.068 175.600 175.510 0.263 0.000 1.209 300 N CA -0.149 52.963 53.050 0.103 0.000 0.879 300 N CB 0.095 38.573 38.487 -0.015 0.000 1.136 300 N HN 0.756 nan 8.380 nan 0.000 0.517 301 I N -0.475 120.253 120.570 0.263 0.000 2.162 301 I HA -0.047 4.124 4.170 0.001 0.000 0.238 301 I C 0.446 176.680 176.117 0.195 0.000 1.076 301 I CA 1.033 62.453 61.300 0.200 0.000 1.353 301 I CB -0.111 37.976 38.000 0.144 0.000 1.063 301 I HN 0.271 nan 8.210 nan 0.000 0.408 302 H N -0.723 118.359 119.070 0.019 0.000 3.086 302 H HA 0.176 4.732 4.556 0.001 0.000 0.353 302 H C -2.277 172.698 175.328 -0.588 0.000 1.134 302 H CA -1.190 54.713 56.048 -0.241 0.000 1.248 302 H CB 2.645 32.287 29.762 -0.199 0.000 1.878 302 H HN -0.242 nan 8.280 nan 0.000 0.527 303 P HA -0.016 nan 4.420 nan 0.000 0.215 303 P C 0.307 177.436 177.300 -0.286 0.000 1.157 303 P CA 0.611 63.081 63.100 -1.049 0.000 0.859 303 P CB 0.445 31.596 31.700 -0.914 0.000 0.786 304 I N -0.361 120.219 120.570 0.017 0.000 2.452 304 I HA 0.172 4.343 4.170 0.001 0.000 0.287 304 I C 0.663 176.783 176.117 0.004 0.000 1.079 304 I CA 1.042 62.377 61.300 0.058 0.000 1.387 304 I CB 0.008 38.065 38.000 0.096 0.000 1.404 304 I HN -0.159 nan 8.210 nan 0.000 0.522 305 T N 6.928 121.447 114.554 -0.057 0.000 2.894 305 T HA 0.734 5.084 4.350 0.001 0.000 0.309 305 T C -0.869 173.766 174.700 -0.109 0.000 1.208 305 T CA -0.503 61.545 62.100 -0.087 0.000 1.016 305 T CB 1.077 69.920 68.868 -0.042 0.000 1.192 305 T HN 0.265 nan 8.240 nan 0.000 0.491 306 I N 2.349 122.827 120.570 -0.152 0.000 2.582 306 I HA 0.685 4.856 4.170 0.001 0.000 0.292 306 I C 0.646 176.685 176.117 -0.130 0.000 1.066 306 I CA -0.486 60.718 61.300 -0.161 0.000 1.053 306 I CB 1.780 39.616 38.000 -0.274 0.000 1.241 306 I HN 0.985 nan 8.210 nan 0.000 0.421 307 G N 4.970 113.723 108.800 -0.079 0.000 2.416 307 G HA2 -0.148 3.812 3.960 0.001 0.000 0.203 307 G HA3 -0.148 3.812 3.960 0.001 0.000 0.203 307 G C -0.897 173.984 174.900 -0.032 0.000 1.227 307 G CA -0.710 44.359 45.100 -0.050 0.000 1.041 307 G HN 0.704 nan 8.290 nan 0.000 0.546 308 K N 0.319 120.705 120.400 -0.024 0.000 2.257 308 K HA 0.580 4.900 4.320 0.001 0.000 0.270 308 K C -0.363 176.225 176.600 -0.020 0.000 1.098 308 K CA -0.494 55.782 56.287 -0.019 0.000 0.943 308 K CB -0.338 32.153 32.500 -0.016 0.000 1.316 308 K HN 0.677 nan 8.250 nan 0.000 0.447 309 c N 4.044 122.634 118.600 -0.016 0.000 2.562 309 c HA 0.568 5.138 4.570 0.001 0.000 0.332 309 c C -2.148 171.939 174.090 -0.005 0.000 1.201 309 c CA -1.648 54.676 56.329 -0.009 0.000 1.803 309 c CB 0.985 43.493 42.510 -0.003 0.000 2.328 309 c HN 0.700 nan 8.230 nan 0.000 0.500 310 P HA 0.215 nan 4.420 nan 0.000 0.270 310 P C -0.702 176.632 177.300 0.057 0.000 1.223 310 P CA -0.239 62.852 63.100 -0.016 0.000 0.785 310 P CB 0.438 32.133 31.700 -0.008 0.000 0.923 311 K N 1.225 121.673 120.400 0.079 0.000 2.350 311 K HA 0.136 4.456 4.320 0.001 0.000 0.279 311 K C -0.707 176.043 176.600 0.251 0.000 1.027 311 K CA -0.191 56.206 56.287 0.184 0.000 0.969 311 K CB -0.434 32.214 32.500 0.247 0.000 0.954 311 K HN 0.334 nan 8.250 nan 0.000 0.474 312 Y N 3.674 124.031 120.300 0.095 0.000 2.402 312 Y HA 0.322 4.872 4.550 0.001 0.000 0.333 312 Y C -0.658 175.275 175.900 0.056 0.000 1.076 312 Y CA -0.173 57.968 58.100 0.067 0.000 1.299 312 Y CB 0.427 38.904 38.460 0.028 0.000 1.197 312 Y HN 0.236 nan 8.280 nan 0.000 0.517 313 V N 7.405 126.965 119.914 -0.590 0.000 2.823 313 V HA 0.256 4.376 4.120 0.001 0.000 0.312 313 V C 0.474 176.155 176.094 -0.690 0.000 1.072 313 V CA -1.225 60.759 62.300 -0.527 0.000 0.937 313 V CB 2.049 33.696 31.823 -0.293 0.000 1.013 313 V HN 0.743 nan 8.190 nan 0.000 0.430 314 K N 0.841 120.962 120.400 -0.464 0.000 2.487 314 K HA 0.167 4.487 4.320 0.001 0.000 0.192 314 K C 0.696 177.178 176.600 -0.197 0.000 1.027 314 K CA 0.034 56.134 56.287 -0.312 0.000 1.054 314 K CB 0.193 32.581 32.500 -0.186 0.000 0.824 314 K HN 0.709 nan 8.250 nan 0.000 0.510 315 S N -0.342 115.236 115.700 -0.202 0.000 2.579 315 S HA -0.049 4.421 4.470 0.001 0.000 0.275 315 S C 1.140 175.686 174.600 -0.091 0.000 1.345 315 S CA -0.117 58.000 58.200 -0.138 0.000 1.031 315 S CB 1.494 64.602 63.200 -0.154 0.000 0.892 315 S HN 0.282 nan 8.310 nan 0.000 0.529 316 T N 0.955 115.472 114.554 -0.062 0.000 3.031 316 T HA 0.136 4.486 4.350 0.001 0.000 0.254 316 T C 0.120 174.806 174.700 -0.023 0.000 1.060 316 T CA 0.391 62.471 62.100 -0.034 0.000 1.135 316 T CB -0.172 68.680 68.868 -0.026 0.000 0.896 316 T HN 0.729 nan 8.240 nan 0.000 0.472 317 K N 0.260 120.641 120.400 -0.031 0.000 2.542 317 K HA 0.526 4.847 4.320 0.001 0.000 0.259 317 K C -1.549 175.034 176.600 -0.029 0.000 0.932 317 K CA -0.904 55.372 56.287 -0.019 0.000 0.820 317 K CB 1.455 33.947 32.500 -0.012 0.000 1.345 317 K HN 0.071 nan 8.250 nan 0.000 0.432 318 L N 2.287 123.503 121.223 -0.011 0.000 2.783 318 L HA 0.358 4.699 4.340 0.001 0.000 0.265 318 L C -0.350 176.529 176.870 0.015 0.000 1.398 318 L CA -0.573 54.260 54.840 -0.012 0.000 0.802 318 L CB 0.993 43.047 42.059 -0.009 0.000 1.126 318 L HN 0.619 nan 8.230 nan 0.000 0.529 319 R N 1.522 122.027 120.500 0.007 0.000 2.370 319 R HA 0.310 4.650 4.340 0.001 0.000 0.309 319 R C -0.754 175.556 176.300 0.017 0.000 1.059 319 R CA -0.371 55.738 56.100 0.015 0.000 0.981 319 R CB 0.641 30.947 30.300 0.010 0.000 0.972 319 R HN 0.219 nan 8.270 nan 0.000 0.437 320 L N 4.700 125.939 121.223 0.027 0.000 2.272 320 L HA 0.442 4.783 4.340 0.001 0.000 0.289 320 L C -0.507 176.380 176.870 0.027 0.000 1.032 320 L CA -0.047 54.809 54.840 0.028 0.000 0.810 320 L CB 1.353 43.434 42.059 0.038 0.000 1.205 320 L HN 0.808 nan 8.230 nan 0.000 0.422 321 A N 3.082 125.916 122.820 0.022 0.000 2.492 321 A HA 0.424 4.745 4.320 0.001 0.000 0.254 321 A C 1.035 178.636 177.584 0.030 0.000 1.091 321 A CA 0.487 52.540 52.037 0.028 0.000 0.768 321 A CB -0.126 18.886 19.000 0.019 0.000 1.028 321 A HN 0.937 nan 8.150 nan 0.000 0.498 322 T N 0.616 115.197 114.554 0.046 0.000 3.026 322 T HA 0.361 4.711 4.350 0.001 0.000 0.245 322 T C 1.117 175.835 174.700 0.030 0.000 1.004 322 T CA 0.699 62.819 62.100 0.032 0.000 1.069 322 T CB -0.354 68.534 68.868 0.034 0.000 1.005 322 T HN 0.904 nan 8.240 nan 0.000 0.472 323 G N 1.998 110.852 108.800 0.091 0.000 2.531 323 G HA2 0.660 4.621 3.960 0.001 0.000 0.253 323 G HA3 0.660 4.621 3.960 0.001 0.000 0.253 323 G C -0.303 174.644 174.900 0.078 0.000 1.439 323 G CA -0.772 44.398 45.100 0.116 0.000 1.056 323 G HN 0.712 nan 8.290 nan 0.000 0.555 324 L N -3.018 118.264 121.223 0.098 0.000 2.299 324 L HA 0.750 5.090 4.340 0.001 0.000 0.268 324 L C 0.502 177.402 176.870 0.050 0.000 1.012 324 L CA -1.406 53.456 54.840 0.037 0.000 0.816 324 L CB 0.983 43.037 42.059 -0.008 0.000 1.355 324 L HN 0.313 nan 8.230 nan 0.000 0.457 325 R N 0.611 121.108 120.500 -0.005 0.000 2.802 325 R HA 0.002 4.342 4.340 0.001 0.000 0.264 325 R C -0.604 175.744 176.300 0.081 0.000 0.996 325 R CA 0.243 56.352 56.100 0.016 0.000 1.123 325 R CB -0.051 30.235 30.300 -0.023 0.000 0.996 325 R HN 0.593 nan 8.270 nan 0.000 0.444 326 N N 1.545 120.289 118.700 0.074 0.000 2.399 326 N HA 0.466 5.206 4.740 0.001 0.000 0.280 326 N C -1.381 174.173 175.510 0.073 0.000 1.008 326 N CA -0.350 52.751 53.050 0.083 0.000 0.894 326 N CB 0.745 39.260 38.487 0.048 0.000 1.273 326 N HN 0.425 nan 8.380 nan 0.000 0.486 327 I N 0.000 120.621 120.570 0.085 0.000 2.984 327 I HA 0.000 4.170 4.170 0.001 0.000 0.288 327 I CA 0.000 61.336 61.300 0.061 0.000 1.566 327 I CB 0.000 38.059 38.000 0.098 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494