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 3n2c_1_E DATA FIRST_RESID 2 DATA SEQUENCE TITVLQGGNV LDLERGVLLE HHHVVIDGER IVEVTDRPVD LPNAQAIDVR DATA SEQUENCE GKTVMPGFID CHVHVLASNA NLGVNATQPN ILAAIRSLPI LDAMLSRGFT DATA SEQUENCE SVRDAGGADW SLMQAVETGL VSGPRIFPSG KALSQTGGHG DFRPRGDLLE DATA SEQUENCE PCSCCFRTGA IARVVDGVEG VRLAVREEIQ KGATQIXIMA SGGVASPTDP DATA SEQUENCE IANTQYSEDE IRAIVDEAEA ANTYVMAHAY TGRAIARAVR CGVRTIEHGN DATA SEQUENCE LVDEAAAKLM HEHGAFVVPT LVTYDALAKH GAEFGMPPES VAKVASVQQK DATA SEQUENCE GRESLEIYAN AGVKMGFGSD LLGEMHAFQS GEFRIRAEVL GNLEALRSAT DATA SEQUENCE TVAAEIVNMQ GQLGVIAVGA IADLVVLDGN PLEDIGVVAD EGARVEYVLQ DATA SEQUENCE RGTLVKRQ 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.014 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 I N 3.009 123.569 120.570 -0.017 0.000 2.362 3 I HA 0.678 4.842 4.170 -0.010 0.000 0.289 3 I C -1.283 174.821 176.117 -0.022 0.000 0.994 3 I CA -0.123 61.167 61.300 -0.018 0.000 1.158 3 I CB 1.704 39.695 38.000 -0.016 0.000 1.315 3 I HN 0.157 nan 8.210 nan 0.000 0.451 4 T N 6.261 120.800 114.554 -0.024 0.000 2.855 4 T HA 0.577 4.921 4.350 -0.010 0.000 0.281 4 T C -0.657 174.028 174.700 -0.024 0.000 1.007 4 T CA -0.553 61.529 62.100 -0.031 0.000 1.009 4 T CB 1.945 70.788 68.868 -0.041 0.000 0.983 4 T HN 0.297 nan 8.240 nan 0.000 0.455 5 V N 3.695 123.595 119.914 -0.024 0.000 2.483 5 V HA 0.386 4.500 4.120 -0.010 0.000 0.297 5 V C -0.372 175.720 176.094 -0.003 0.000 1.027 5 V CA -0.871 61.428 62.300 -0.003 0.000 0.855 5 V CB 1.547 33.372 31.823 0.003 0.000 0.995 5 V HN 0.752 nan 8.190 nan 0.000 0.424 6 L N 6.195 127.421 121.223 0.005 0.000 2.283 6 L HA 0.464 4.797 4.340 -0.010 0.000 0.287 6 L C 0.391 177.289 176.870 0.047 0.000 1.073 6 L CA -0.121 54.711 54.840 -0.012 0.000 0.822 6 L CB 0.806 42.843 42.059 -0.038 0.000 1.186 6 L HN 0.758 nan 8.230 nan 0.000 0.436 7 Q N 2.142 121.977 119.800 0.058 0.000 2.274 7 Q HA 0.559 4.893 4.340 -0.010 0.000 0.260 7 Q C 0.603 176.579 176.000 -0.040 0.000 0.974 7 Q CA -0.352 55.548 55.803 0.162 0.000 0.876 7 Q CB 2.017 30.909 28.738 0.257 0.000 1.297 7 Q HN 0.747 nan 8.270 nan 0.000 0.446 8 G N 1.623 110.244 108.800 -0.299 0.000 2.179 8 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.257 8 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.257 8 G C 0.346 175.112 174.900 -0.223 0.000 1.010 8 G CA -0.072 44.887 45.100 -0.235 0.000 0.736 8 G HN 1.018 nan 8.290 nan 0.000 0.513 9 G N -0.710 107.971 108.800 -0.198 0.000 2.572 9 G HA2 0.482 4.436 3.960 -0.010 0.000 0.261 9 G HA3 0.482 4.436 3.960 -0.010 0.000 0.261 9 G C -0.022 174.803 174.900 -0.124 0.000 1.197 9 G CA -0.415 44.608 45.100 -0.129 0.000 0.870 9 G HN 0.465 nan 8.290 nan 0.000 0.548 10 N N 0.192 118.830 118.700 -0.103 0.000 2.678 10 N HA 0.289 5.023 4.740 -0.010 0.000 0.231 10 N C -0.527 174.942 175.510 -0.068 0.000 1.038 10 N CA -0.553 52.446 53.050 -0.086 0.000 0.932 10 N CB 1.846 40.281 38.487 -0.087 0.000 1.176 10 N HN 0.161 nan 8.380 nan 0.000 0.511 11 V N 2.905 122.775 119.914 -0.074 0.000 2.479 11 V HA 0.014 4.127 4.120 -0.010 0.000 0.281 11 V C 0.642 176.685 176.094 -0.084 0.000 1.031 11 V CA -0.299 61.956 62.300 -0.076 0.000 1.038 11 V CB 0.708 32.481 31.823 -0.083 0.000 0.981 11 V HN 0.603 nan 8.190 nan 0.000 0.478 12 L N 5.126 126.316 121.223 -0.054 0.000 2.369 12 L HA 0.253 4.587 4.340 -0.010 0.000 0.279 12 L C 0.321 177.168 176.870 -0.039 0.000 1.108 12 L CA 0.093 54.909 54.840 -0.041 0.000 0.852 12 L CB 0.457 42.504 42.059 -0.020 0.000 1.169 12 L HN 0.654 nan 8.230 nan 0.000 0.452 13 D N 4.712 125.084 120.400 -0.045 0.000 2.359 13 D HA 0.148 4.782 4.640 -0.010 0.000 0.230 13 D C 0.714 177.007 176.300 -0.011 0.000 1.118 13 D CA -0.208 53.772 54.000 -0.034 0.000 0.844 13 D CB 1.666 42.435 40.800 -0.051 0.000 1.059 13 D HN 0.495 nan 8.370 nan 0.000 0.493 14 L N 3.354 124.579 121.223 0.003 0.000 2.162 14 L HA -0.066 4.268 4.340 -0.010 0.000 0.205 14 L C 2.436 179.319 176.870 0.022 0.000 1.086 14 L CA 0.603 55.454 54.840 0.019 0.000 0.778 14 L CB -0.023 42.056 42.059 0.033 0.000 0.928 14 L HN 0.477 nan 8.230 nan 0.000 0.446 15 E N 0.250 120.461 120.200 0.018 0.000 2.285 15 E HA -0.175 4.169 4.350 -0.010 0.000 0.194 15 E C 1.859 178.468 176.600 0.015 0.000 0.997 15 E CA 0.835 57.247 56.400 0.021 0.000 0.845 15 E CB -0.073 29.639 29.700 0.021 0.000 0.782 15 E HN 0.493 nan 8.360 nan 0.000 0.491 16 R N -0.009 120.495 120.500 0.007 0.000 2.237 16 R HA 0.139 4.473 4.340 -0.010 0.000 0.195 16 R C 1.041 177.343 176.300 0.003 0.000 0.956 16 R CA 0.533 56.635 56.100 0.003 0.000 1.029 16 R CB 0.375 30.671 30.300 -0.007 0.000 0.972 16 R HN 0.318 nan 8.270 nan 0.000 0.493 17 G N 1.517 110.319 108.800 0.004 0.000 2.182 17 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.248 17 G HA3 -0.239 3.715 3.960 -0.010 0.000 0.248 17 G C -0.002 174.897 174.900 -0.001 0.000 1.042 17 G CA 0.354 45.458 45.100 0.006 0.000 0.775 17 G HN 0.265 nan 8.290 nan 0.000 0.501 18 V N -3.370 116.537 119.914 -0.012 0.000 3.181 18 V HA 0.833 4.947 4.120 -0.010 0.000 0.308 18 V C 0.482 176.555 176.094 -0.035 0.000 1.214 18 V CA -1.791 60.498 62.300 -0.018 0.000 1.053 18 V CB 2.041 33.854 31.823 -0.017 0.000 1.069 18 V HN 0.267 nan 8.190 nan 0.000 0.441 19 L N 1.692 122.894 121.223 -0.036 0.000 2.350 19 L HA 0.517 4.851 4.340 -0.010 0.000 0.275 19 L C -0.609 176.214 176.870 -0.078 0.000 1.099 19 L CA -0.492 54.316 54.840 -0.053 0.000 0.808 19 L CB 1.414 43.450 42.059 -0.039 0.000 1.149 19 L HN 0.532 nan 8.230 nan 0.000 0.442 20 L N 4.222 125.359 121.223 -0.144 0.000 2.371 20 L HA 0.215 4.549 4.340 -0.010 0.000 0.262 20 L C 0.299 177.125 176.870 -0.074 0.000 1.054 20 L CA -0.664 54.011 54.840 -0.276 0.000 0.924 20 L CB 0.636 42.272 42.059 -0.705 0.000 1.295 20 L HN 0.616 nan 8.230 nan 0.000 0.441 21 E N 2.977 123.228 120.200 0.086 0.000 2.398 21 E HA -0.029 4.315 4.350 -0.010 0.000 0.263 21 E C 0.175 176.937 176.600 0.270 0.000 1.046 21 E CA -0.243 56.213 56.400 0.093 0.000 0.908 21 E CB 0.316 30.065 29.700 0.081 0.000 0.963 21 E HN 0.548 nan 8.360 nan 0.000 0.431 22 H N -0.165 118.926 119.070 0.035 0.000 2.861 22 H HA -0.173 4.377 4.556 -0.010 0.000 0.289 22 H C -0.630 174.566 175.328 -0.220 0.000 1.176 22 H CA 1.198 57.189 56.048 -0.095 0.000 1.146 22 H CB -2.093 27.630 29.762 -0.066 0.000 1.330 22 H HN 0.567 nan 8.280 nan 0.000 0.379 23 H N 0.507 119.486 119.070 -0.151 0.000 2.487 23 H HA 0.319 4.869 4.556 -0.010 0.000 0.333 23 H C 0.797 175.974 175.328 -0.253 0.000 1.114 23 H CA -0.137 55.833 56.048 -0.129 0.000 1.310 23 H CB 0.767 30.509 29.762 -0.035 0.000 1.462 23 H HN 0.252 nan 8.280 nan 0.000 0.516 24 H N 1.750 120.871 119.070 0.085 0.000 2.458 24 H HA 0.338 4.888 4.556 -0.010 0.000 0.330 24 H C -0.590 174.764 175.328 0.044 0.000 1.111 24 H CA -0.730 55.343 56.048 0.042 0.000 1.245 24 H CB 1.518 31.285 29.762 0.009 0.000 1.456 24 H HN 0.254 nan 8.280 nan 0.000 0.488 25 V N 3.742 123.731 119.914 0.125 0.000 2.384 25 V HA 0.153 4.267 4.120 -0.010 0.000 0.287 25 V C 0.230 176.355 176.094 0.052 0.000 1.020 25 V CA -0.818 61.524 62.300 0.071 0.000 0.850 25 V CB 1.662 33.503 31.823 0.030 0.000 0.987 25 V HN 0.436 nan 8.190 nan 0.000 0.436 26 V N 6.159 126.097 119.914 0.040 0.000 2.370 26 V HA 0.459 4.572 4.120 -0.010 0.000 0.279 26 V C -0.201 175.897 176.094 0.007 0.000 1.029 26 V CA -0.387 61.925 62.300 0.019 0.000 0.870 26 V CB 1.434 33.266 31.823 0.014 0.000 0.984 26 V HN 0.593 nan 8.190 nan 0.000 0.451 27 I N 4.044 124.613 120.570 -0.003 0.000 2.362 27 I HA 0.454 4.618 4.170 -0.010 0.000 0.289 27 I C -0.491 175.620 176.117 -0.010 0.000 0.994 27 I CA -0.510 60.785 61.300 -0.008 0.000 1.158 27 I CB 1.478 39.468 38.000 -0.017 0.000 1.315 27 I HN 0.625 nan 8.210 nan 0.000 0.451 28 D N 4.512 124.908 120.400 -0.008 0.000 2.481 28 D HA 0.590 5.224 4.640 -0.010 0.000 0.246 28 D C 0.701 176.996 176.300 -0.008 0.000 1.109 28 D CA 0.563 54.558 54.000 -0.008 0.000 0.845 28 D CB 1.459 42.255 40.800 -0.006 0.000 1.160 28 D HN 0.837 nan 8.370 nan 0.000 0.534 29 G N 4.092 112.886 108.800 -0.010 0.000 2.557 29 G HA2 -0.329 3.625 3.960 -0.010 0.000 0.292 29 G HA3 -0.329 3.625 3.960 -0.010 0.000 0.292 29 G C 0.761 175.654 174.900 -0.011 0.000 1.162 29 G CA 0.400 45.494 45.100 -0.010 0.000 0.964 29 G HN 0.557 nan 8.290 nan 0.000 0.541 30 E N 0.933 121.128 120.200 -0.008 0.000 2.489 30 E HA 0.183 4.526 4.350 -0.010 0.000 0.204 30 E C 1.538 178.135 176.600 -0.005 0.000 1.006 30 E CA -0.134 56.261 56.400 -0.009 0.000 0.936 30 E CB 0.569 30.264 29.700 -0.007 0.000 1.002 30 E HN 0.373 nan 8.360 nan 0.000 0.488 31 R N 0.424 120.922 120.500 -0.003 0.000 2.867 31 R HA 0.550 4.884 4.340 -0.010 0.000 0.227 31 R C -0.012 176.288 176.300 -0.000 0.000 1.372 31 R CA -0.806 55.294 56.100 0.001 0.000 1.083 31 R CB 1.116 31.419 30.300 0.004 0.000 1.596 31 R HN -0.085 nan 8.270 nan 0.000 0.522 32 I N 1.473 122.045 120.570 0.004 0.000 2.382 32 I HA 0.141 4.304 4.170 -0.010 0.000 0.286 32 I C 0.776 176.899 176.117 0.010 0.000 1.002 32 I CA -0.282 61.022 61.300 0.006 0.000 1.135 32 I CB 1.988 39.993 38.000 0.008 0.000 1.288 32 I HN 0.345 nan 8.210 nan 0.000 0.448 33 V N 3.642 123.562 119.914 0.010 0.000 2.922 33 V HA 0.191 4.305 4.120 -0.010 0.000 0.242 33 V C 0.515 176.618 176.094 0.016 0.000 1.094 33 V CA 0.482 62.788 62.300 0.010 0.000 1.106 33 V CB 0.038 31.864 31.823 0.006 0.000 0.799 33 V HN 0.743 nan 8.190 nan 0.000 0.474 34 E N -0.021 120.193 120.200 0.022 0.000 2.304 34 E HA 0.504 4.848 4.350 -0.010 0.000 0.277 34 E C -2.013 174.618 176.600 0.052 0.000 0.898 34 E CA -0.283 56.137 56.400 0.033 0.000 0.764 34 E CB 2.782 32.497 29.700 0.026 0.000 1.216 34 E HN 0.032 nan 8.360 nan 0.000 0.419 35 V N 3.606 123.559 119.914 0.065 0.000 2.334 35 V HA 0.548 4.662 4.120 -0.010 0.000 0.281 35 V C -0.126 176.049 176.094 0.136 0.000 1.016 35 V CA -0.265 62.096 62.300 0.101 0.000 0.832 35 V CB 1.401 33.274 31.823 0.084 0.000 0.999 35 V HN 0.719 nan 8.190 nan 0.000 0.439 36 T N 1.858 116.507 114.554 0.160 0.000 2.853 36 T HA 0.329 4.673 4.350 -0.010 0.000 0.311 36 T C -0.044 174.680 174.700 0.041 0.000 1.307 36 T CA -0.222 61.946 62.100 0.114 0.000 1.019 36 T CB 1.963 70.866 68.868 0.058 0.000 1.264 36 T HN 0.764 nan 8.240 nan 0.000 0.497 37 D N 1.053 121.343 120.400 -0.183 0.000 2.367 37 D HA 0.094 4.727 4.640 -0.010 0.000 0.207 37 D C 0.631 176.930 176.300 -0.003 0.000 1.034 37 D CA -0.178 53.660 54.000 -0.270 0.000 0.861 37 D CB 0.133 40.532 40.800 -0.668 0.000 0.943 37 D HN 0.174 nan 8.370 nan 0.000 0.515 38 R N 1.849 122.341 120.500 -0.012 0.000 2.756 38 R HA 0.150 4.483 4.340 -0.010 0.000 0.264 38 R C -2.027 174.233 176.300 -0.066 0.000 1.026 38 R CA -1.183 54.901 56.100 -0.027 0.000 1.121 38 R CB -0.801 29.480 30.300 -0.031 0.000 0.999 38 R HN 0.163 nan 8.270 nan 0.000 0.449 39 P HA -0.100 nan 4.420 nan 0.000 0.258 39 P C 0.009 177.194 177.300 -0.193 0.000 1.172 39 P CA 0.243 63.270 63.100 -0.122 0.000 0.762 39 P CB 0.320 31.978 31.700 -0.070 0.000 0.764 40 V N 3.681 123.396 119.914 -0.332 0.000 2.439 40 V HA 0.051 4.165 4.120 -0.010 0.000 0.271 40 V C 0.125 176.120 176.094 -0.164 0.000 1.040 40 V CA -0.251 61.856 62.300 -0.320 0.000 1.002 40 V CB -0.018 31.498 31.823 -0.511 0.000 1.000 40 V HN 0.436 nan 8.190 nan 0.000 0.477 41 D N 5.850 126.182 120.400 -0.114 0.000 2.325 41 D HA 0.355 4.989 4.640 -0.010 0.000 0.251 41 D C -0.174 176.088 176.300 -0.064 0.000 1.196 41 D CA -0.180 53.776 54.000 -0.074 0.000 0.866 41 D CB 0.698 41.465 40.800 -0.055 0.000 1.101 41 D HN 0.626 nan 8.370 nan 0.000 0.476 42 L N 3.033 124.224 121.223 -0.054 0.000 2.387 42 L HA 0.563 4.896 4.340 -0.010 0.000 0.259 42 L C -2.065 174.787 176.870 -0.031 0.000 1.050 42 L CA -1.197 53.618 54.840 -0.042 0.000 0.922 42 L CB 0.969 43.003 42.059 -0.041 0.000 1.280 42 L HN 0.221 nan 8.230 nan 0.000 0.449 43 P HA 0.051 nan 4.420 nan 0.000 0.200 43 P C 0.337 177.626 177.300 -0.019 0.000 1.198 43 P CA 0.622 63.709 63.100 -0.021 0.000 0.892 43 P CB 0.249 31.937 31.700 -0.020 0.000 0.724 44 N N -0.663 118.026 118.700 -0.018 0.000 2.378 44 N HA 0.345 5.079 4.740 -0.010 0.000 0.243 44 N C -0.687 174.812 175.510 -0.018 0.000 1.137 44 N CA -0.354 52.687 53.050 -0.016 0.000 0.862 44 N CB -0.138 38.340 38.487 -0.014 0.000 1.116 44 N HN 0.120 nan 8.380 nan 0.000 0.499 45 A N 0.747 123.554 122.820 -0.021 0.000 2.276 45 A HA 0.139 4.453 4.320 -0.010 0.000 0.300 45 A C 0.034 177.603 177.584 -0.024 0.000 1.235 45 A CA -0.378 51.645 52.037 -0.023 0.000 0.867 45 A CB 0.557 19.542 19.000 -0.026 0.000 1.137 45 A HN 0.388 nan 8.150 nan 0.000 0.527 46 Q N 2.600 122.384 119.800 -0.026 0.000 2.472 46 Q HA 0.438 4.772 4.340 -0.010 0.000 0.227 46 Q C 0.126 176.104 176.000 -0.038 0.000 1.156 46 Q CA -0.302 55.484 55.803 -0.029 0.000 0.924 46 Q CB 0.393 29.113 28.738 -0.029 0.000 1.354 46 Q HN 0.839 nan 8.270 nan 0.000 0.525 47 A N 4.301 127.100 122.820 -0.035 0.000 2.313 47 A HA 0.557 4.871 4.320 -0.010 0.000 0.261 47 A C -0.270 177.275 177.584 -0.064 0.000 1.090 47 A CA -0.320 51.693 52.037 -0.039 0.000 0.807 47 A CB 0.557 19.545 19.000 -0.021 0.000 1.055 47 A HN 0.797 nan 8.150 nan 0.000 0.492 48 I N 0.456 120.974 120.570 -0.087 0.000 2.447 48 I HA 0.198 4.362 4.170 -0.010 0.000 0.287 48 I C -1.078 174.976 176.117 -0.105 0.000 1.023 48 I CA -0.497 60.715 61.300 -0.147 0.000 1.083 48 I CB 2.092 39.915 38.000 -0.295 0.000 1.245 48 I HN 0.617 nan 8.210 nan 0.000 0.434 49 D N 6.112 126.471 120.400 -0.069 0.000 2.359 49 D HA 0.234 4.868 4.640 -0.010 0.000 0.250 49 D C -0.225 176.065 176.300 -0.015 0.000 1.264 49 D CA 0.137 54.124 54.000 -0.021 0.000 0.911 49 D CB 0.785 41.588 40.800 0.005 0.000 1.056 49 D HN 0.203 nan 8.370 nan 0.000 0.499 50 V N 5.686 125.586 119.914 -0.024 0.000 2.611 50 V HA 0.183 4.296 4.120 -0.010 0.000 0.286 50 V C 0.590 176.667 176.094 -0.029 0.000 1.118 50 V CA -0.851 61.443 62.300 -0.010 0.000 1.334 50 V CB -0.623 31.183 31.823 -0.028 0.000 1.555 50 V HN 0.458 nan 8.190 nan 0.000 0.594 51 R N 1.354 121.843 120.500 -0.019 0.000 2.490 51 R HA 0.437 4.771 4.340 -0.010 0.000 0.280 51 R C 0.777 177.045 176.300 -0.053 0.000 1.077 51 R CA 0.675 56.747 56.100 -0.048 0.000 1.065 51 R CB 0.728 31.023 30.300 -0.010 0.000 1.003 51 R HN 0.791 nan 8.270 nan 0.000 0.470 52 G N 1.977 110.712 108.800 -0.108 0.000 2.225 52 G HA2 -0.326 3.627 3.960 -0.010 0.000 0.267 52 G HA3 -0.326 3.627 3.960 -0.010 0.000 0.267 52 G C -0.483 174.383 174.900 -0.057 0.000 1.024 52 G CA 0.880 45.927 45.100 -0.087 0.000 0.784 52 G HN 0.659 nan 8.290 nan 0.000 0.507 53 K N -0.331 120.035 120.400 -0.056 0.000 2.464 53 K HA 0.513 4.827 4.320 -0.010 0.000 0.253 53 K C -0.186 176.391 176.600 -0.038 0.000 0.933 53 K CA -0.684 55.585 56.287 -0.030 0.000 0.801 53 K CB 1.582 34.086 32.500 0.006 0.000 1.271 53 K HN 0.044 nan 8.250 nan 0.000 0.430 54 T N 1.885 116.420 114.554 -0.030 0.000 2.779 54 T HA 0.165 4.509 4.350 -0.010 0.000 0.296 54 T C -0.186 174.499 174.700 -0.025 0.000 0.938 54 T CA -0.418 61.662 62.100 -0.033 0.000 1.119 54 T CB 0.342 69.192 68.868 -0.031 0.000 0.891 54 T HN 0.132 nan 8.240 nan 0.000 0.526 55 V N 6.330 126.224 119.914 -0.033 0.000 2.394 55 V HA 0.676 4.790 4.120 -0.010 0.000 0.282 55 V C 0.140 176.214 176.094 -0.034 0.000 1.031 55 V CA -0.722 61.559 62.300 -0.032 0.000 0.881 55 V CB 0.885 32.688 31.823 -0.035 0.000 0.982 55 V HN 0.969 nan 8.190 nan 0.000 0.451 56 M N 4.719 124.296 119.600 -0.039 0.000 2.622 56 M HA 0.780 5.254 4.480 -0.010 0.000 0.276 56 M C -3.179 173.085 176.300 -0.061 0.000 1.265 56 M CA -2.078 53.204 55.300 -0.029 0.000 0.850 56 M CB 2.508 35.113 32.600 0.009 0.000 1.720 56 M HN 0.227 nan 8.290 nan 0.000 0.465 57 P HA 0.275 nan 4.420 nan 0.000 0.272 57 P C -0.100 177.101 177.300 -0.164 0.000 1.230 57 P CA 0.031 63.092 63.100 -0.065 0.000 0.788 57 P CB 0.378 32.073 31.700 -0.008 0.000 0.949 58 G N 1.082 109.750 108.800 -0.220 0.000 2.491 58 G HA2 0.327 4.281 3.960 -0.010 0.000 0.242 58 G HA3 0.327 4.281 3.960 -0.010 0.000 0.242 58 G C -0.708 174.037 174.900 -0.259 0.000 1.266 58 G CA -0.299 44.551 45.100 -0.416 0.000 0.844 58 G HN 0.216 nan 8.290 nan 0.000 0.571 59 F N 0.207 120.060 119.950 -0.160 0.000 2.429 59 F HA 0.442 4.963 4.527 -0.010 0.000 0.348 59 F C 0.722 176.547 175.800 0.042 0.000 1.109 59 F CA -1.180 56.705 58.000 -0.191 0.000 1.232 59 F CB 0.778 39.396 39.000 -0.636 0.000 1.157 59 F HN 0.139 nan 8.300 nan 0.000 0.564 60 I N 2.574 123.323 120.570 0.298 0.000 2.355 60 I HA 0.197 4.361 4.170 -0.010 0.000 0.288 60 I C -0.441 175.900 176.117 0.373 0.000 0.999 60 I CA -0.581 60.910 61.300 0.318 0.000 1.163 60 I CB 1.235 39.359 38.000 0.207 0.000 1.316 60 I HN 0.479 nan 8.210 nan 0.000 0.454 61 D N 5.543 126.198 120.400 0.425 0.000 2.280 61 D HA 0.189 4.823 4.640 -0.010 0.000 0.243 61 D C 0.317 176.756 176.300 0.232 0.000 1.129 61 D CA -0.324 53.896 54.000 0.366 0.000 0.848 61 D CB 1.717 42.581 40.800 0.107 0.000 1.107 61 D HN 0.615 nan 8.370 nan 0.000 0.471 62 C N 2.617 122.046 119.300 0.215 0.000 2.626 62 C HA 0.110 4.564 4.460 -0.010 0.000 0.266 62 C C 0.908 175.961 174.990 0.104 0.000 1.317 62 C CA -0.166 58.926 59.018 0.124 0.000 1.716 62 C CB -1.596 26.193 27.740 0.082 0.000 1.819 62 C HN 0.593 nan 8.230 nan 0.000 0.578 63 H N 0.112 119.190 119.070 0.013 0.000 2.852 63 H HA 0.469 5.019 4.556 -0.010 0.000 0.274 63 H C -0.591 174.716 175.328 -0.034 0.000 1.321 63 H CA -0.208 55.817 56.048 -0.037 0.000 1.582 63 H CB 0.504 30.231 29.762 -0.058 0.000 1.699 63 H HN 0.125 nan 8.280 nan 0.000 0.546 64 V N 0.677 120.579 119.914 -0.019 0.000 3.103 64 V HA 0.549 4.663 4.120 -0.010 0.000 0.318 64 V C -0.351 175.654 176.094 -0.149 0.000 1.114 64 V CA -0.705 61.613 62.300 0.029 0.000 1.020 64 V CB 2.361 34.202 31.823 0.031 0.000 1.085 64 V HN 0.723 nan 8.190 nan 0.000 0.446 65 H N 1.270 120.424 119.070 0.140 0.000 2.448 65 H HA 0.352 4.901 4.556 -0.010 0.000 0.237 65 H C 0.770 176.192 175.328 0.157 0.000 1.391 65 H CA -0.194 55.927 56.048 0.121 0.000 1.477 65 H CB 1.750 31.582 29.762 0.116 0.000 1.520 65 H HN 0.550 nan 8.280 nan 0.000 0.502 66 V N 1.853 121.841 119.914 0.124 0.000 2.439 66 V HA -0.275 3.839 4.120 -0.010 0.000 0.253 66 V C 1.978 178.074 176.094 0.003 0.000 1.074 66 V CA 1.811 64.126 62.300 0.026 0.000 1.076 66 V CB -0.179 31.633 31.823 -0.018 0.000 0.664 66 V HN 0.506 nan 8.190 nan 0.000 0.461 67 L N -0.347 120.915 121.223 0.065 0.000 2.607 67 L HA 0.359 4.693 4.340 -0.010 0.000 0.228 67 L C 1.306 178.216 176.870 0.067 0.000 1.123 67 L CA 0.151 55.018 54.840 0.045 0.000 0.890 67 L CB -0.076 42.011 42.059 0.046 0.000 1.103 67 L HN 0.216 nan 8.230 nan 0.000 0.468 68 A N -0.217 122.688 122.820 0.143 0.000 2.797 68 A HA 0.218 4.532 4.320 -0.010 0.000 0.296 68 A C 1.473 179.126 177.584 0.116 0.000 1.580 68 A CA 0.448 52.559 52.037 0.124 0.000 1.277 68 A CB -0.159 18.930 19.000 0.148 0.000 1.101 68 A HN 0.396 nan 8.150 nan 0.000 0.562 69 S N 1.787 117.502 115.700 0.025 0.000 2.470 69 S HA 0.007 4.470 4.470 -0.010 0.000 0.225 69 S C 0.489 175.075 174.600 -0.023 0.000 1.006 69 S CA 0.472 58.665 58.200 -0.010 0.000 0.934 69 S CB -0.440 62.741 63.200 -0.032 0.000 0.778 69 S HN 0.968 nan 8.310 nan 0.000 0.517 70 N N -1.363 117.319 118.700 -0.030 0.000 2.331 70 N HA 0.649 5.383 4.740 -0.010 0.000 0.280 70 N C 0.247 175.725 175.510 -0.053 0.000 1.155 70 N CA -0.338 52.682 53.050 -0.049 0.000 0.822 70 N CB 1.102 39.560 38.487 -0.049 0.000 1.619 70 N HN -0.029 nan 8.380 nan 0.000 0.476 71 A N 0.853 123.651 122.820 -0.036 0.000 2.125 71 A HA -0.115 4.199 4.320 -0.010 0.000 0.219 71 A C 0.849 178.403 177.584 -0.050 0.000 1.156 71 A CA 1.015 53.040 52.037 -0.021 0.000 0.671 71 A CB -0.789 18.246 19.000 0.058 0.000 0.794 71 A HN 0.723 nan 8.150 nan 0.000 0.459 72 N N 0.773 119.434 118.700 -0.065 0.000 2.482 72 N HA 0.293 5.027 4.740 -0.010 0.000 0.242 72 N C 0.613 175.990 175.510 -0.222 0.000 1.100 72 N CA -0.125 52.857 53.050 -0.113 0.000 0.946 72 N CB 0.127 38.572 38.487 -0.070 0.000 1.227 72 N HN 0.320 nan 8.380 nan 0.000 0.508 73 L N 1.791 122.794 121.223 -0.367 0.000 2.131 73 L HA -0.052 4.282 4.340 -0.010 0.000 0.210 73 L C 2.159 178.527 176.870 -0.838 0.000 1.092 73 L CA 1.201 55.670 54.840 -0.617 0.000 0.759 73 L CB -0.355 41.206 42.059 -0.830 0.000 0.903 73 L HN 0.583 nan 8.230 nan 0.000 0.435 74 G N -0.808 107.521 108.800 -0.784 0.000 2.418 74 G HA2 -0.219 3.735 3.960 -0.010 0.000 0.217 74 G HA3 -0.219 3.735 3.960 -0.010 0.000 0.217 74 G C 1.572 176.351 174.900 -0.202 0.000 1.158 74 G CA 0.826 45.666 45.100 -0.433 0.000 0.771 74 G HN 0.221 nan 8.290 nan 0.000 0.545 75 V N 0.690 120.503 119.914 -0.168 0.000 3.129 75 V HA 0.004 4.118 4.120 -0.010 0.000 0.259 75 V C 2.371 178.412 176.094 -0.089 0.000 1.116 75 V CA 1.588 63.833 62.300 -0.092 0.000 1.127 75 V CB -0.061 31.727 31.823 -0.059 0.000 0.742 75 V HN 0.439 nan 8.190 nan 0.000 0.474 76 N N 0.835 119.455 118.700 -0.133 0.000 2.270 76 N HA -0.061 4.673 4.740 -0.010 0.000 0.181 76 N C 1.678 177.146 175.510 -0.070 0.000 1.016 76 N CA 1.522 54.511 53.050 -0.101 0.000 0.870 76 N CB -0.190 38.221 38.487 -0.128 0.000 0.979 76 N HN 0.433 nan 8.380 nan 0.000 0.431 77 A N -0.879 121.889 122.820 -0.088 0.000 2.066 77 A HA -0.026 4.288 4.320 -0.010 0.000 0.218 77 A C 1.944 179.532 177.584 0.008 0.000 1.157 77 A CA 1.640 53.667 52.037 -0.017 0.000 0.670 77 A CB -0.775 18.237 19.000 0.019 0.000 0.804 77 A HN 0.520 nan 8.150 nan 0.000 0.453 78 T N -1.303 113.246 114.554 -0.009 0.000 3.060 78 T HA 0.135 4.479 4.350 -0.010 0.000 0.249 78 T C 0.815 175.517 174.700 0.004 0.000 1.079 78 T CA 0.152 62.256 62.100 0.007 0.000 1.013 78 T CB -0.434 68.436 68.868 0.003 0.000 0.975 78 T HN 0.696 nan 8.240 nan 0.000 0.518 79 Q N 1.755 121.552 119.800 -0.005 0.000 2.352 79 Q HA 0.346 4.680 4.340 -0.010 0.000 0.260 79 Q C -2.710 173.292 176.000 0.004 0.000 0.976 79 Q CA -2.044 53.756 55.803 -0.005 0.000 0.881 79 Q CB -0.114 28.616 28.738 -0.013 0.000 1.235 79 Q HN 0.045 nan 8.270 nan 0.000 0.419 80 P HA -0.074 nan 4.420 nan 0.000 0.266 80 P C -0.211 177.094 177.300 0.008 0.000 1.186 80 P CA 0.119 63.222 63.100 0.005 0.000 0.767 80 P CB 0.526 32.226 31.700 -0.001 0.000 0.820 81 N N 1.541 120.249 118.700 0.014 0.000 2.043 81 N HA -0.147 4.587 4.740 -0.010 0.000 0.193 81 N C 1.616 177.133 175.510 0.012 0.000 1.037 81 N CA 1.351 54.414 53.050 0.021 0.000 0.851 81 N CB -0.628 37.875 38.487 0.028 0.000 1.027 81 N HN 0.416 nan 8.380 nan 0.000 0.422 82 I N 0.346 120.919 120.570 0.005 0.000 2.142 82 I HA -0.245 3.919 4.170 -0.010 0.000 0.240 82 I C 2.064 178.177 176.117 -0.006 0.000 1.078 82 I CA 0.846 62.145 61.300 -0.001 0.000 1.343 82 I CB -0.260 37.738 38.000 -0.004 0.000 1.046 82 I HN 0.112 nan 8.210 nan 0.000 0.405 83 L N 0.416 121.635 121.223 -0.007 0.000 2.129 83 L HA -0.261 4.073 4.340 -0.010 0.000 0.212 83 L C 2.725 179.587 176.870 -0.014 0.000 1.087 83 L CA 1.379 56.212 54.840 -0.012 0.000 0.757 83 L CB -0.496 41.556 42.059 -0.011 0.000 0.896 83 L HN 0.288 nan 8.230 nan 0.000 0.434 84 A N -0.521 122.295 122.820 -0.008 0.000 1.898 84 A HA -0.147 4.166 4.320 -0.010 0.000 0.216 84 A C 2.477 180.054 177.584 -0.011 0.000 1.181 84 A CA 1.587 53.619 52.037 -0.007 0.000 0.620 84 A CB -0.674 18.329 19.000 0.004 0.000 0.819 84 A HN 0.422 nan 8.150 nan 0.000 0.442 85 A N -0.066 122.749 122.820 -0.008 0.000 1.898 85 A HA -0.018 4.295 4.320 -0.010 0.000 0.216 85 A C 1.968 179.536 177.584 -0.025 0.000 1.181 85 A CA 1.585 53.614 52.037 -0.013 0.000 0.620 85 A CB -0.466 18.529 19.000 -0.008 0.000 0.819 85 A HN 0.383 nan 8.150 nan 0.000 0.442 86 I N -0.034 120.521 120.570 -0.025 0.000 2.179 86 I HA -0.177 3.987 4.170 -0.010 0.000 0.242 86 I C 2.405 178.498 176.117 -0.041 0.000 1.088 86 I CA 1.334 62.616 61.300 -0.031 0.000 1.357 86 I CB -1.366 36.618 38.000 -0.026 0.000 1.051 86 I HN 0.329 nan 8.210 nan 0.000 0.409 87 R N 0.705 121.181 120.500 -0.041 0.000 2.241 87 R HA -0.087 4.247 4.340 -0.010 0.000 0.224 87 R C 2.155 178.411 176.300 -0.074 0.000 1.101 87 R CA 1.345 57.412 56.100 -0.054 0.000 0.995 87 R CB -0.228 30.044 30.300 -0.047 0.000 0.870 87 R HN 0.499 nan 8.270 nan 0.000 0.463 88 S N -0.211 115.448 115.700 -0.067 0.000 2.558 88 S HA 0.061 4.525 4.470 -0.010 0.000 0.217 88 S C 1.798 176.342 174.600 -0.093 0.000 0.975 88 S CA 0.117 58.265 58.200 -0.086 0.000 0.912 88 S CB -0.024 63.141 63.200 -0.058 0.000 0.776 88 S HN 0.186 nan 8.310 nan 0.000 0.526 89 L N 0.871 122.049 121.223 -0.076 0.000 2.095 89 L HA 0.145 4.479 4.340 -0.010 0.000 0.204 89 L C -0.706 176.120 176.870 -0.073 0.000 1.080 89 L CA 0.559 55.358 54.840 -0.069 0.000 0.759 89 L CB -1.516 40.511 42.059 -0.054 0.000 0.914 89 L HN 0.224 nan 8.230 nan 0.000 0.439 90 P HA -0.110 nan 4.420 nan 0.000 0.219 90 P C 1.808 179.045 177.300 -0.106 0.000 1.150 90 P CA 1.269 64.321 63.100 -0.080 0.000 0.814 90 P CB 0.077 31.730 31.700 -0.079 0.000 0.787 91 I N -1.210 119.264 120.570 -0.160 0.000 2.163 91 I HA -0.261 3.903 4.170 -0.010 0.000 0.243 91 I C 2.282 178.302 176.117 -0.162 0.000 1.085 91 I CA 1.492 62.639 61.300 -0.254 0.000 1.347 91 I CB -0.700 37.047 38.000 -0.421 0.000 1.044 91 I HN -0.090 nan 8.210 nan 0.000 0.408 92 L N 0.163 121.317 121.223 -0.115 0.000 2.046 92 L HA -0.249 4.085 4.340 -0.010 0.000 0.208 92 L C 2.234 179.083 176.870 -0.034 0.000 1.077 92 L CA 1.497 56.297 54.840 -0.066 0.000 0.747 92 L CB -0.519 41.503 42.059 -0.062 0.000 0.896 92 L HN 0.241 nan 8.230 nan 0.000 0.432 93 D N -0.342 120.035 120.400 -0.039 0.000 2.144 93 D HA -0.150 4.483 4.640 -0.010 0.000 0.200 93 D C 2.130 178.431 176.300 0.002 0.000 0.978 93 D CA 1.222 55.210 54.000 -0.019 0.000 0.833 93 D CB 0.161 40.944 40.800 -0.029 0.000 0.961 93 D HN 0.269 nan 8.370 nan 0.000 0.470 94 A N -0.169 122.646 122.820 -0.007 0.000 1.930 94 A HA -0.109 4.205 4.320 -0.010 0.000 0.217 94 A C 2.273 179.908 177.584 0.084 0.000 1.175 94 A CA 1.151 53.201 52.037 0.021 0.000 0.627 94 A CB -0.498 18.497 19.000 -0.009 0.000 0.815 94 A HN 0.252 nan 8.150 nan 0.000 0.443 95 M N -1.280 118.369 119.600 0.080 0.000 2.132 95 M HA -0.089 4.385 4.480 -0.010 0.000 0.263 95 M C 2.176 178.639 176.300 0.270 0.000 1.065 95 M CA 1.346 56.747 55.300 0.168 0.000 1.122 95 M CB -0.336 32.303 32.600 0.065 0.000 1.365 95 M HN 0.475 nan 8.290 nan 0.000 0.411 96 L N 0.276 121.587 121.223 0.146 0.000 2.093 96 L HA -0.109 4.224 4.340 -0.010 0.000 0.208 96 L C 2.537 179.459 176.870 0.086 0.000 1.085 96 L CA 1.989 56.895 54.840 0.109 0.000 0.755 96 L CB -0.551 41.535 42.059 0.044 0.000 0.904 96 L HN 0.316 nan 8.230 nan 0.000 0.435 97 S N -1.418 114.331 115.700 0.082 0.000 2.481 97 S HA -0.090 4.373 4.470 -0.010 0.000 0.231 97 S C 2.006 176.665 174.600 0.099 0.000 0.996 97 S CA 0.353 58.589 58.200 0.060 0.000 0.942 97 S CB -0.565 62.659 63.200 0.039 0.000 0.768 97 S HN 0.506 nan 8.310 nan 0.000 0.520 98 R N 0.710 121.328 120.500 0.197 0.000 2.313 98 R HA 0.198 4.532 4.340 -0.010 0.000 0.199 98 R C 1.484 177.937 176.300 0.254 0.000 0.958 98 R CA 0.517 56.789 56.100 0.287 0.000 1.047 98 R CB -0.184 30.407 30.300 0.484 0.000 0.955 98 R HN 0.649 nan 8.270 nan 0.000 0.481 99 G N 0.071 108.928 108.800 0.096 0.000 2.179 99 G HA2 -0.248 3.705 3.960 -0.010 0.000 0.220 99 G HA3 -0.248 3.705 3.960 -0.010 0.000 0.220 99 G C -0.060 174.606 174.900 -0.390 0.000 0.990 99 G CA -0.599 44.352 45.100 -0.249 0.000 0.646 99 G HN 0.196 nan 8.290 nan 0.000 0.517 100 F N 2.586 122.595 119.950 0.098 0.000 2.462 100 F HA 0.410 4.931 4.527 -0.011 0.000 0.360 100 F C 1.977 177.782 175.800 0.009 0.000 1.134 100 F CA 0.796 58.860 58.000 0.107 0.000 1.148 100 F CB 1.195 40.296 39.000 0.169 0.000 1.147 100 F HN 0.118 nan 8.300 nan 0.000 0.550 101 T N -2.224 112.374 114.554 0.074 0.000 3.054 101 T HA 0.146 4.490 4.350 -0.010 0.000 0.259 101 T C 0.553 175.295 174.700 0.070 0.000 1.092 101 T CA 0.086 62.201 62.100 0.025 0.000 1.121 101 T CB 0.072 68.910 68.868 -0.051 0.000 0.912 101 T HN 0.303 nan 8.240 nan 0.000 0.489 102 S N 0.854 116.644 115.700 0.151 0.000 2.548 102 S HA 0.688 5.152 4.470 -0.010 0.000 0.276 102 S C -0.777 173.963 174.600 0.234 0.000 1.129 102 S CA -0.846 57.456 58.200 0.170 0.000 0.931 102 S CB 2.271 65.618 63.200 0.245 0.000 1.068 102 S HN 0.598 nan 8.310 nan 0.000 0.480 103 V N 0.699 120.721 119.914 0.180 0.000 2.914 103 V HA 0.752 4.866 4.120 -0.010 0.000 0.314 103 V C -0.611 175.618 176.094 0.226 0.000 1.084 103 V CA -1.207 61.198 62.300 0.174 0.000 0.963 103 V CB 1.903 33.772 31.823 0.077 0.000 1.025 103 V HN 0.877 nan 8.190 nan 0.000 0.432 104 R N 2.078 122.685 120.500 0.179 0.000 2.310 104 R HA 0.367 4.701 4.340 -0.010 0.000 0.324 104 R C -0.795 175.501 176.300 -0.007 0.000 0.955 104 R CA -0.424 55.766 56.100 0.150 0.000 0.830 104 R CB 1.004 31.368 30.300 0.106 0.000 1.154 104 R HN 1.038 nan 8.270 nan 0.000 0.458 105 D N 2.817 123.198 120.400 -0.033 0.000 2.255 105 D HA 0.176 4.810 4.640 -0.010 0.000 0.249 105 D C -0.559 175.589 176.300 -0.252 0.000 1.078 105 D CA 0.025 53.934 54.000 -0.152 0.000 0.896 105 D CB 1.644 42.391 40.800 -0.090 0.000 1.194 105 D HN 0.679 nan 8.370 nan 0.000 0.429 106 A N 2.578 125.104 122.820 -0.491 0.000 2.965 106 A HA 0.569 4.883 4.320 -0.010 0.000 0.304 106 A C 0.503 177.929 177.584 -0.265 0.000 1.214 106 A CA 0.253 51.986 52.037 -0.506 0.000 0.977 106 A CB -0.271 18.159 19.000 -0.949 0.000 1.127 106 A HN 0.745 nan 8.150 nan 0.000 0.572 107 G N -1.896 106.824 108.800 -0.134 0.000 3.069 107 G HA2 0.460 4.414 3.960 -0.010 0.000 0.686 107 G HA3 0.460 4.414 3.960 -0.010 0.000 0.686 107 G C 0.710 175.665 174.900 0.092 0.000 1.161 107 G CA 0.279 45.393 45.100 0.023 0.000 0.804 107 G HN 2.162 nan 8.290 nan 0.000 0.608 108 G N 0.232 109.080 108.800 0.079 0.000 2.792 108 G HA2 0.381 4.335 3.960 -0.010 0.000 0.201 108 G HA3 0.381 4.335 3.960 -0.010 0.000 0.201 108 G C 1.066 175.997 174.900 0.050 0.000 1.322 108 G CA 1.270 46.422 45.100 0.086 0.000 0.910 108 G HN 2.634 nan 8.290 nan 0.000 0.535 109 A N 1.355 124.191 122.820 0.027 0.000 2.316 109 A HA 0.648 4.962 4.320 -0.010 0.000 0.284 109 A C 0.260 177.861 177.584 0.028 0.000 1.115 109 A CA 0.900 52.946 52.037 0.015 0.000 0.812 109 A CB 0.486 19.481 19.000 -0.009 0.000 1.064 109 A HN 1.013 nan 8.150 nan 0.000 0.489 110 D N -0.079 120.347 120.400 0.043 0.000 2.712 110 D HA 0.176 4.810 4.640 -0.010 0.000 0.252 110 D C 0.601 176.975 176.300 0.123 0.000 1.123 110 D CA -0.672 53.384 54.000 0.093 0.000 1.109 110 D CB -0.274 40.595 40.800 0.115 0.000 1.313 110 D HN 0.518 nan 8.370 nan 0.000 0.629 111 W N 0.428 121.717 121.300 -0.018 0.000 2.402 111 W HA -0.053 4.601 4.660 -0.011 0.000 0.286 111 W C 1.865 178.369 176.519 -0.025 0.000 1.221 111 W CA 1.924 59.256 57.345 -0.022 0.000 1.257 111 W CB -0.144 29.307 29.460 -0.015 0.000 1.120 111 W HN 0.276 nan 8.180 nan 0.000 0.551 112 S N 1.002 116.748 115.700 0.076 0.000 2.348 112 S HA -0.251 4.213 4.470 -0.010 0.000 0.221 112 S C 1.907 176.388 174.600 -0.198 0.000 1.033 112 S CA 1.557 59.696 58.200 -0.102 0.000 1.010 112 S CB -0.964 62.266 63.200 0.051 0.000 0.891 112 S HN 0.310 nan 8.310 nan 0.000 0.442 113 L N 0.948 122.102 121.223 -0.115 0.000 2.083 113 L HA -0.061 4.272 4.340 -0.010 0.000 0.209 113 L C 2.625 179.389 176.870 -0.177 0.000 1.083 113 L CA 1.197 55.964 54.840 -0.121 0.000 0.752 113 L CB -0.358 41.658 42.059 -0.071 0.000 0.899 113 L HN 0.421 nan 8.230 nan 0.000 0.433 114 M N -0.998 118.473 119.600 -0.215 0.000 2.159 114 M HA -0.243 4.231 4.480 -0.010 0.000 0.263 114 M C 2.187 178.277 176.300 -0.349 0.000 1.063 114 M CA 1.671 56.812 55.300 -0.265 0.000 1.110 114 M CB -0.100 32.353 32.600 -0.245 0.000 1.374 114 M HN 0.280 nan 8.290 nan 0.000 0.411 115 Q N -0.150 119.342 119.800 -0.513 0.000 2.172 115 Q HA -0.035 4.299 4.340 -0.010 0.000 0.200 115 Q C 2.092 177.904 176.000 -0.314 0.000 0.964 115 Q CA 1.607 57.097 55.803 -0.521 0.000 0.855 115 Q CB -0.451 27.785 28.738 -0.837 0.000 0.918 115 Q HN 0.679 nan 8.270 nan 0.000 0.444 116 A N 0.855 123.520 122.820 -0.258 0.000 1.972 116 A HA -0.124 4.190 4.320 -0.010 0.000 0.219 116 A C 2.224 179.724 177.584 -0.140 0.000 1.169 116 A CA 1.766 53.702 52.037 -0.169 0.000 0.635 116 A CB -0.579 18.340 19.000 -0.134 0.000 0.810 116 A HN 0.294 nan 8.150 nan 0.000 0.446 117 V N -3.292 116.532 119.914 -0.151 0.000 2.951 117 V HA -0.010 4.104 4.120 -0.010 0.000 0.255 117 V C 1.761 177.778 176.094 -0.128 0.000 1.088 117 V CA 1.759 63.984 62.300 -0.125 0.000 1.109 117 V CB -0.469 31.282 31.823 -0.120 0.000 0.724 117 V HN 0.514 nan 8.190 nan 0.000 0.471 118 E N 1.596 121.701 120.200 -0.158 0.000 2.076 118 E HA -0.108 4.236 4.350 -0.010 0.000 0.190 118 E C 2.362 178.895 176.600 -0.113 0.000 0.979 118 E CA 1.743 58.057 56.400 -0.142 0.000 0.807 118 E CB -0.173 29.425 29.700 -0.170 0.000 0.761 118 E HN 0.853 nan 8.360 nan 0.000 0.454 119 T N -2.507 111.973 114.554 -0.123 0.000 3.072 119 T HA 0.068 4.412 4.350 -0.010 0.000 0.266 119 T C 1.508 176.163 174.700 -0.075 0.000 1.127 119 T CA 0.741 62.786 62.100 -0.093 0.000 1.107 119 T CB 0.146 68.955 68.868 -0.099 0.000 0.910 119 T HN 0.294 nan 8.240 nan 0.000 0.513 120 G N 0.794 109.546 108.800 -0.080 0.000 2.136 120 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.242 120 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.242 120 G C 0.472 175.337 174.900 -0.058 0.000 0.989 120 G CA 0.266 45.328 45.100 -0.064 0.000 0.682 120 G HN 0.542 nan 8.290 nan 0.000 0.522 121 L N -0.253 120.930 121.223 -0.066 0.000 2.291 121 L HA 0.457 4.791 4.340 -0.010 0.000 0.214 121 L C 1.050 177.887 176.870 -0.056 0.000 1.120 121 L CA 1.190 55.995 54.840 -0.058 0.000 0.799 121 L CB 0.287 42.307 42.059 -0.065 0.000 0.925 121 L HN 0.224 nan 8.230 nan 0.000 0.446 122 V N -1.046 118.830 119.914 -0.064 0.000 2.709 122 V HA 0.334 4.448 4.120 -0.010 0.000 0.308 122 V C -0.148 175.913 176.094 -0.056 0.000 1.062 122 V CA -0.751 61.513 62.300 -0.060 0.000 0.901 122 V CB 1.884 33.666 31.823 -0.069 0.000 1.003 122 V HN 0.033 nan 8.190 nan 0.000 0.425 123 S N 2.578 118.250 115.700 -0.046 0.000 2.499 123 S HA 0.768 5.231 4.470 -0.010 0.000 0.275 123 S C 0.216 174.792 174.600 -0.040 0.000 1.257 123 S CA 0.567 58.743 58.200 -0.039 0.000 1.050 123 S CB 0.244 63.426 63.200 -0.030 0.000 0.937 123 S HN 1.367 nan 8.310 nan 0.000 0.490 124 G N 4.644 113.421 108.800 -0.037 0.000 2.320 124 G HA2 0.396 4.350 3.960 -0.010 0.000 0.296 124 G HA3 0.396 4.350 3.960 -0.010 0.000 0.296 124 G C -3.523 171.361 174.900 -0.025 0.000 1.306 124 G CA -0.822 44.260 45.100 -0.029 0.000 0.836 124 G HN 0.488 nan 8.290 nan 0.000 0.517 125 P HA 0.364 nan 4.420 nan 0.000 0.276 125 P C -0.506 176.758 177.300 -0.060 0.000 1.252 125 P CA -0.538 62.562 63.100 -0.001 0.000 0.802 125 P CB 0.921 32.658 31.700 0.062 0.000 1.035 126 R N 1.462 121.910 120.500 -0.088 0.000 2.370 126 R HA 0.269 4.603 4.340 -0.010 0.000 0.309 126 R C -0.184 175.936 176.300 -0.300 0.000 1.059 126 R CA -0.062 55.911 56.100 -0.211 0.000 0.981 126 R CB -0.719 29.438 30.300 -0.238 0.000 0.972 126 R HN 0.378 nan 8.270 nan 0.000 0.437 127 I N 5.303 125.673 120.570 -0.333 0.000 2.396 127 I HA 0.185 4.349 4.170 -0.010 0.000 0.292 127 I C -0.446 175.397 176.117 -0.457 0.000 0.999 127 I CA -0.450 60.689 61.300 -0.268 0.000 1.310 127 I CB 1.012 38.920 38.000 -0.153 0.000 1.404 127 I HN 0.588 nan 8.210 nan 0.000 0.496 128 F N 6.831 126.776 119.950 -0.009 0.000 2.363 128 F HA 0.339 4.860 4.527 -0.010 0.000 0.366 128 F C -2.103 173.682 175.800 -0.026 0.000 1.083 128 F CA -2.148 55.850 58.000 -0.003 0.000 1.176 128 F CB 0.789 39.796 39.000 0.012 0.000 1.432 128 F HN 0.212 nan 8.300 nan 0.000 0.482 129 P HA 0.174 nan 4.420 nan 0.000 0.277 129 P C -0.050 177.266 177.300 0.028 0.000 1.240 129 P CA -0.251 62.877 63.100 0.046 0.000 0.798 129 P CB 1.953 33.683 31.700 0.050 0.000 0.979 130 S N 0.141 115.834 115.700 -0.012 0.000 2.540 130 S HA 0.308 4.772 4.470 -0.010 0.000 0.222 130 S C 1.258 175.850 174.600 -0.013 0.000 1.008 130 S CA 0.399 58.577 58.200 -0.037 0.000 0.939 130 S CB -0.189 62.967 63.200 -0.073 0.000 0.865 130 S HN 0.875 nan 8.310 nan 0.000 0.499 131 G N 2.510 111.316 108.800 0.010 0.000 2.720 131 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.293 131 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.293 131 G C -0.517 174.397 174.900 0.023 0.000 1.256 131 G CA 0.127 45.241 45.100 0.023 0.000 0.974 131 G HN 0.347 nan 8.290 nan 0.000 0.551 132 K N 1.450 121.860 120.400 0.017 0.000 2.292 132 K HA 0.751 5.065 4.320 -0.010 0.000 0.257 132 K C 0.294 176.909 176.600 0.026 0.000 0.940 132 K CA 0.047 56.350 56.287 0.027 0.000 0.811 132 K CB 1.751 34.262 32.500 0.019 0.000 1.120 132 K HN 1.133 nan 8.250 nan 0.000 0.428 133 A N 3.753 126.598 122.820 0.042 0.000 2.477 133 A HA 0.266 4.580 4.320 -0.010 0.000 0.246 133 A C 0.053 177.670 177.584 0.054 0.000 1.078 133 A CA -0.237 51.830 52.037 0.050 0.000 0.770 133 A CB -0.199 18.843 19.000 0.071 0.000 1.011 133 A HN 0.652 nan 8.150 nan 0.000 0.494 134 L N 2.821 124.097 121.223 0.089 0.000 2.278 134 L HA 0.404 4.738 4.340 -0.010 0.000 0.287 134 L C 0.671 177.676 176.870 0.226 0.000 1.072 134 L CA -0.008 54.921 54.840 0.148 0.000 0.819 134 L CB 0.999 43.145 42.059 0.145 0.000 1.176 134 L HN 0.683 nan 8.230 nan 0.000 0.435 135 S N 2.280 118.040 115.700 0.100 0.000 2.566 135 S HA 0.525 4.989 4.470 -0.010 0.000 0.298 135 S C -0.507 173.966 174.600 -0.211 0.000 1.083 135 S CA -0.781 57.359 58.200 -0.101 0.000 0.978 135 S CB 1.690 64.795 63.200 -0.158 0.000 1.073 135 S HN 0.658 nan 8.310 nan 0.000 0.491 136 Q N 1.179 120.642 119.800 -0.562 0.000 2.222 136 Q HA 0.526 4.860 4.340 -0.010 0.000 0.211 136 Q C -0.546 175.331 176.000 -0.205 0.000 1.013 136 Q CA -0.742 54.810 55.803 -0.418 0.000 0.993 136 Q CB -0.165 28.208 28.738 -0.607 0.000 1.151 136 Q HN 0.459 nan 8.270 nan 0.000 0.544 137 T N 0.534 115.016 114.554 -0.120 0.000 2.870 137 T HA 0.385 4.728 4.350 -0.010 0.000 0.300 137 T C 0.875 175.523 174.700 -0.087 0.000 0.989 137 T CA 0.620 62.671 62.100 -0.082 0.000 1.139 137 T CB 0.329 69.172 68.868 -0.041 0.000 0.920 137 T HN 0.957 nan 8.240 nan 0.000 0.537 138 G N 2.592 111.343 108.800 -0.081 0.000 2.153 138 G HA2 -0.169 3.785 3.960 -0.010 0.000 0.252 138 G HA3 -0.169 3.785 3.960 -0.010 0.000 0.252 138 G C 0.524 175.374 174.900 -0.083 0.000 0.994 138 G CA -0.029 45.031 45.100 -0.066 0.000 0.698 138 G HN 1.117 nan 8.290 nan 0.000 0.521 139 G N -1.889 106.832 108.800 -0.132 0.000 2.525 139 G HA2 0.445 4.399 3.960 -0.010 0.000 0.287 139 G HA3 0.445 4.399 3.960 -0.010 0.000 0.287 139 G C 0.598 175.428 174.900 -0.117 0.000 1.350 139 G CA 0.416 45.434 45.100 -0.137 0.000 1.039 139 G HN 0.473 nan 8.290 nan 0.000 0.513 140 H N -0.951 117.997 119.070 -0.202 0.000 2.546 140 H HA 0.050 4.601 4.556 -0.009 0.000 0.277 140 H C 2.214 177.283 175.328 -0.432 0.000 1.004 140 H CA 1.489 57.404 56.048 -0.222 0.000 1.231 140 H CB -0.029 29.635 29.762 -0.163 0.000 1.382 140 H HN 0.406 nan 8.280 nan 0.000 0.580 141 G N -1.290 107.188 108.800 -0.536 0.000 2.921 141 G HA2 -0.072 3.882 3.960 -0.010 0.000 0.213 141 G HA3 -0.072 3.882 3.960 -0.010 0.000 0.213 141 G C 0.109 174.437 174.900 -0.953 0.000 1.143 141 G CA -0.052 44.561 45.100 -0.813 0.000 0.764 141 G HN 0.283 nan 8.290 nan 0.000 0.542 142 D N 0.669 120.715 120.400 -0.590 0.000 2.383 142 D HA 0.154 4.788 4.640 -0.010 0.000 0.245 142 D C -0.028 176.061 176.300 -0.352 0.000 1.263 142 D CA -0.617 53.164 54.000 -0.365 0.000 0.936 142 D CB 0.128 40.815 40.800 -0.188 0.000 1.053 142 D HN 0.068 nan 8.370 nan 0.000 0.507 143 F N 2.084 122.016 119.950 -0.030 0.000 2.731 143 F HA 0.197 4.718 4.527 -0.011 0.000 0.304 143 F C 1.442 177.236 175.800 -0.009 0.000 1.133 143 F CA -0.274 57.712 58.000 -0.023 0.000 1.380 143 F CB -0.140 38.840 39.000 -0.033 0.000 1.079 143 F HN -0.025 nan 8.300 nan 0.000 0.550 144 R N 2.011 122.577 120.500 0.109 0.000 2.590 144 R HA 0.130 4.463 4.340 -0.010 0.000 0.274 144 R C -1.921 174.418 176.300 0.066 0.000 1.061 144 R CA -1.374 54.771 56.100 0.075 0.000 1.081 144 R CB -0.113 30.210 30.300 0.038 0.000 0.984 144 R HN -0.008 nan 8.270 nan 0.000 0.448 145 P HA 0.054 nan 4.420 nan 0.000 0.293 145 P C -0.155 177.164 177.300 0.033 0.000 1.298 145 P CA -0.265 62.863 63.100 0.047 0.000 0.757 145 P CB 0.578 32.303 31.700 0.040 0.000 1.262 146 R N -0.662 119.855 120.500 0.028 0.000 2.235 146 R HA -0.004 4.330 4.340 -0.010 0.000 0.213 146 R C 2.237 178.547 176.300 0.017 0.000 1.059 146 R CA 1.478 57.590 56.100 0.020 0.000 0.997 146 R CB -1.200 29.111 30.300 0.019 0.000 0.884 146 R HN 0.645 nan 8.270 nan 0.000 0.462 147 G N 0.060 108.871 108.800 0.018 0.000 2.701 147 G HA2 -0.194 3.760 3.960 -0.010 0.000 0.215 147 G HA3 -0.194 3.760 3.960 -0.010 0.000 0.215 147 G C 0.127 175.035 174.900 0.014 0.000 1.297 147 G CA 1.104 46.214 45.100 0.016 0.000 0.807 147 G HN 0.330 nan 8.290 nan 0.000 0.608 148 D N -1.841 118.568 120.400 0.016 0.000 2.596 148 D HA 0.496 5.130 4.640 -0.010 0.000 0.262 148 D C -1.055 175.254 176.300 0.015 0.000 1.210 148 D CA -0.489 53.519 54.000 0.014 0.000 0.873 148 D CB 1.862 42.671 40.800 0.014 0.000 1.408 148 D HN 0.008 nan 8.370 nan 0.000 0.441 149 L N 1.781 123.011 121.223 0.012 0.000 2.384 149 L HA 0.414 4.748 4.340 -0.010 0.000 0.261 149 L C -0.482 176.396 176.870 0.013 0.000 1.024 149 L CA -0.273 54.574 54.840 0.012 0.000 0.899 149 L CB 1.023 43.086 42.059 0.006 0.000 1.243 149 L HN 0.066 nan 8.230 nan 0.000 0.449 150 L N 1.893 123.127 121.223 0.017 0.000 2.357 150 L HA 0.328 4.662 4.340 -0.010 0.000 0.273 150 L C 0.734 177.616 176.870 0.021 0.000 1.080 150 L CA -0.477 54.375 54.840 0.020 0.000 0.803 150 L CB 1.303 43.376 42.059 0.023 0.000 1.174 150 L HN 0.450 nan 8.230 nan 0.000 0.443 151 E N 3.826 124.039 120.200 0.022 0.000 2.493 151 E HA 0.035 4.379 4.350 -0.010 0.000 0.255 151 E C -1.989 174.628 176.600 0.028 0.000 0.999 151 E CA -1.039 55.373 56.400 0.021 0.000 0.934 151 E CB 0.399 30.112 29.700 0.022 0.000 0.940 151 E HN 0.255 nan 8.360 nan 0.000 0.473 152 P HA 0.129 nan 4.420 nan 0.000 0.219 152 P C 0.616 177.917 177.300 0.001 0.000 1.847 152 P CA -0.296 62.818 63.100 0.025 0.000 1.110 152 P CB -0.366 31.345 31.700 0.018 0.000 1.839 153 C N -0.028 119.283 119.300 0.019 0.000 2.456 153 C HA -0.005 4.449 4.460 -0.010 0.000 0.279 153 C C 1.768 176.680 174.990 -0.131 0.000 1.427 153 C CA 0.579 59.574 59.018 -0.039 0.000 1.778 153 C CB -1.749 26.028 27.740 0.061 0.000 1.842 153 C HN 0.444 nan 8.230 nan 0.000 0.531 154 S N -0.978 114.763 115.700 0.069 0.000 2.710 154 S HA 0.074 4.538 4.470 -0.010 0.000 0.224 154 S C 1.221 175.841 174.600 0.034 0.000 0.948 154 S CA 0.451 58.746 58.200 0.157 0.000 0.949 154 S CB -1.225 62.131 63.200 0.261 0.000 0.778 154 S HN 0.738 nan 8.310 nan 0.000 0.498 155 C N 0.352 119.622 119.300 -0.051 0.000 2.429 155 C HA -0.058 4.396 4.460 -0.010 0.000 0.277 155 C C 2.819 177.773 174.990 -0.060 0.000 1.262 155 C CA 0.494 59.489 59.018 -0.037 0.000 1.733 155 C CB -1.395 26.315 27.740 -0.050 0.000 2.010 155 C HN 0.803 nan 8.230 nan 0.000 0.483 156 C N -0.822 118.371 119.300 -0.180 0.000 2.507 156 C HA 0.108 4.561 4.460 -0.010 0.000 0.280 156 C C 2.352 177.300 174.990 -0.071 0.000 1.345 156 C CA 0.231 59.145 59.018 -0.172 0.000 1.736 156 C CB -1.449 26.120 27.740 -0.285 0.000 2.060 156 C HN 0.600 nan 8.230 nan 0.000 0.498 157 F N 1.138 121.101 119.950 0.023 0.000 2.134 157 F HA -0.053 4.468 4.527 -0.010 0.000 0.299 157 F C 1.442 177.255 175.800 0.022 0.000 1.097 157 F CA 0.487 58.500 58.000 0.020 0.000 1.264 157 F CB -0.157 38.853 39.000 0.017 0.000 1.001 157 F HN 0.034 nan 8.300 nan 0.000 0.479 158 R N 1.498 122.122 120.500 0.206 0.000 2.316 158 R HA 0.048 4.382 4.340 -0.010 0.000 0.314 158 R C 1.088 177.443 176.300 0.092 0.000 1.069 158 R CA 0.401 56.577 56.100 0.126 0.000 0.959 158 R CB -0.128 30.232 30.300 0.101 0.000 0.987 158 R HN 0.213 nan 8.270 nan 0.000 0.446 159 T N -1.379 113.221 114.554 0.077 0.000 3.055 159 T HA -0.022 4.322 4.350 -0.010 0.000 0.265 159 T C 1.597 176.327 174.700 0.050 0.000 1.111 159 T CA 0.801 62.939 62.100 0.062 0.000 1.118 159 T CB 0.221 69.121 68.868 0.053 0.000 0.909 159 T HN 0.582 nan 8.240 nan 0.000 0.501 160 G N 0.813 109.639 108.800 0.043 0.000 2.985 160 G HA2 0.484 4.438 3.960 -0.010 0.000 0.209 160 G HA3 0.484 4.438 3.960 -0.010 0.000 0.209 160 G C 0.530 175.452 174.900 0.038 0.000 1.165 160 G CA -0.030 45.088 45.100 0.030 0.000 0.776 160 G HN 0.790 nan 8.290 nan 0.000 0.541 161 A N 0.695 123.551 122.820 0.061 0.000 2.409 161 A HA 0.540 4.854 4.320 -0.010 0.000 0.267 161 A C 1.232 178.879 177.584 0.105 0.000 1.127 161 A CA -0.462 51.628 52.037 0.089 0.000 0.795 161 A CB 0.464 19.519 19.000 0.091 0.000 1.061 161 A HN 0.071 nan 8.150 nan 0.000 0.502 162 I N 1.216 121.874 120.570 0.146 0.000 2.406 162 I HA 0.015 4.179 4.170 -0.010 0.000 0.249 162 I C 1.422 177.624 176.117 0.142 0.000 1.122 162 I CA 1.664 63.065 61.300 0.168 0.000 1.431 162 I CB -1.171 36.936 38.000 0.178 0.000 1.087 162 I HN 0.675 nan 8.210 nan 0.000 0.424 163 A N 1.172 124.067 122.820 0.125 0.000 2.479 163 A HA 0.746 5.059 4.320 -0.010 0.000 0.296 163 A C -0.092 177.506 177.584 0.024 0.000 1.121 163 A CA -0.674 51.391 52.037 0.048 0.000 0.743 163 A CB 1.646 20.626 19.000 -0.034 0.000 1.323 163 A HN 0.263 nan 8.150 nan 0.000 0.415 164 R N -0.111 120.391 120.500 0.003 0.000 2.803 164 R HA 0.759 5.093 4.340 -0.010 0.000 0.276 164 R C -1.757 174.534 176.300 -0.016 0.000 0.978 164 R CA -0.707 55.388 56.100 -0.009 0.000 0.939 164 R CB 1.585 31.878 30.300 -0.012 0.000 1.179 164 R HN 0.288 nan 8.270 nan 0.000 0.472 165 V N 2.854 122.754 119.914 -0.024 0.000 2.333 165 V HA 0.367 4.481 4.120 -0.010 0.000 0.274 165 V C -0.222 175.879 176.094 0.011 0.000 1.028 165 V CA -0.530 61.756 62.300 -0.024 0.000 0.851 165 V CB 0.979 32.773 31.823 -0.048 0.000 1.000 165 V HN 0.635 nan 8.190 nan 0.000 0.456 166 V N 1.430 121.383 119.914 0.066 0.000 2.686 166 V HA 0.767 4.880 4.120 -0.010 0.000 0.306 166 V C -1.160 175.040 176.094 0.175 0.000 1.065 166 V CA -0.858 61.495 62.300 0.087 0.000 0.894 166 V CB 2.094 33.955 31.823 0.064 0.000 1.004 166 V HN 0.716 nan 8.190 nan 0.000 0.424 167 D N 2.024 122.497 120.400 0.122 0.000 2.457 167 D HA 0.838 5.472 4.640 -0.010 0.000 0.240 167 D C 0.270 176.626 176.300 0.094 0.000 1.041 167 D CA 0.637 54.733 54.000 0.159 0.000 0.861 167 D CB 1.797 42.652 40.800 0.092 0.000 1.394 167 D HN 1.479 nan 8.370 nan 0.000 0.473 168 G N -0.715 108.141 108.800 0.093 0.000 2.719 168 G HA2 -0.151 3.803 3.960 -0.010 0.000 0.686 168 G HA3 -0.151 3.803 3.960 -0.010 0.000 0.686 168 G C 0.619 175.514 174.900 -0.009 0.000 1.201 168 G CA -0.505 44.616 45.100 0.035 0.000 0.768 168 G HN 0.406 nan 8.290 nan 0.000 0.629 169 V N 1.290 121.192 119.914 -0.019 0.000 2.255 169 V HA -0.150 3.964 4.120 -0.010 0.000 0.247 169 V C 2.651 178.721 176.094 -0.040 0.000 1.051 169 V CA 2.727 65.002 62.300 -0.042 0.000 1.018 169 V CB -0.416 31.390 31.823 -0.029 0.000 0.641 169 V HN 0.773 nan 8.190 nan 0.000 0.445 170 E N 0.446 120.631 120.200 -0.024 0.000 2.208 170 E HA -0.062 4.282 4.350 -0.010 0.000 0.193 170 E C 2.278 178.864 176.600 -0.023 0.000 0.988 170 E CA 1.137 57.523 56.400 -0.022 0.000 0.828 170 E CB -0.623 29.068 29.700 -0.015 0.000 0.763 170 E HN 0.618 nan 8.360 nan 0.000 0.478 171 G N 1.459 110.249 108.800 -0.017 0.000 2.404 171 G HA2 -0.206 3.747 3.960 -0.010 0.000 0.215 171 G HA3 -0.206 3.747 3.960 -0.010 0.000 0.215 171 G C 1.775 176.660 174.900 -0.025 0.000 1.174 171 G CA 1.416 46.508 45.100 -0.013 0.000 0.780 171 G HN 0.317 nan 8.290 nan 0.000 0.537 172 V N -1.633 118.252 119.914 -0.047 0.000 2.871 172 V HA 0.155 4.269 4.120 -0.010 0.000 0.256 172 V C 2.426 178.473 176.094 -0.079 0.000 1.082 172 V CA 1.676 63.926 62.300 -0.083 0.000 1.105 172 V CB -0.455 31.248 31.823 -0.200 0.000 0.713 172 V HN 0.268 nan 8.190 nan 0.000 0.473 173 R N -0.227 120.233 120.500 -0.065 0.000 2.066 173 R HA -0.049 4.285 4.340 -0.010 0.000 0.232 173 R C 2.314 178.587 176.300 -0.044 0.000 1.131 173 R CA 1.896 57.963 56.100 -0.054 0.000 0.955 173 R CB -0.447 29.826 30.300 -0.044 0.000 0.851 173 R HN 0.572 nan 8.270 nan 0.000 0.432 174 L N 0.619 121.819 121.223 -0.038 0.000 2.083 174 L HA -0.080 4.254 4.340 -0.010 0.000 0.209 174 L C 2.130 178.978 176.870 -0.036 0.000 1.083 174 L CA 2.113 56.933 54.840 -0.034 0.000 0.752 174 L CB -0.576 41.467 42.059 -0.028 0.000 0.899 174 L HN 0.135 nan 8.230 nan 0.000 0.433 175 A N -1.140 121.658 122.820 -0.037 0.000 1.969 175 A HA -0.093 4.221 4.320 -0.010 0.000 0.218 175 A C 2.218 179.779 177.584 -0.038 0.000 1.169 175 A CA 1.775 53.791 52.037 -0.035 0.000 0.635 175 A CB -0.970 18.015 19.000 -0.025 0.000 0.810 175 A HN 0.328 nan 8.150 nan 0.000 0.445 176 V N -0.211 119.676 119.914 -0.045 0.000 2.307 176 V HA -0.237 3.877 4.120 -0.010 0.000 0.245 176 V C 2.579 178.647 176.094 -0.044 0.000 1.045 176 V CA 2.167 64.439 62.300 -0.047 0.000 1.024 176 V CB -0.806 30.985 31.823 -0.054 0.000 0.651 176 V HN 0.516 nan 8.190 nan 0.000 0.449 177 R N -0.086 120.389 120.500 -0.042 0.000 2.105 177 R HA -0.188 4.146 4.340 -0.010 0.000 0.239 177 R C 2.320 178.594 176.300 -0.044 0.000 1.135 177 R CA 1.796 57.871 56.100 -0.040 0.000 0.967 177 R CB -0.274 30.004 30.300 -0.036 0.000 0.861 177 R HN 0.633 nan 8.270 nan 0.000 0.442 178 E N 0.059 120.233 120.200 -0.043 0.000 2.028 178 E HA -0.172 4.172 4.350 -0.010 0.000 0.191 178 E C 1.942 178.515 176.600 -0.046 0.000 0.988 178 E CA 0.902 57.275 56.400 -0.046 0.000 0.799 178 E CB 0.072 29.746 29.700 -0.044 0.000 0.755 178 E HN 0.217 nan 8.360 nan 0.000 0.447 179 E N 0.555 120.731 120.200 -0.040 0.000 2.153 179 E HA -0.149 4.195 4.350 -0.010 0.000 0.194 179 E C 2.103 178.681 176.600 -0.037 0.000 0.988 179 E CA 0.734 57.114 56.400 -0.033 0.000 0.811 179 E CB -0.127 29.557 29.700 -0.028 0.000 0.746 179 E HN 0.342 nan 8.360 nan 0.000 0.466 180 I N 1.111 121.654 120.570 -0.044 0.000 2.286 180 I HA -0.301 3.862 4.170 -0.010 0.000 0.245 180 I C 2.576 178.652 176.117 -0.069 0.000 1.104 180 I CA 1.222 62.493 61.300 -0.047 0.000 1.397 180 I CB -0.077 37.897 38.000 -0.043 0.000 1.072 180 I HN 0.080 nan 8.210 nan 0.000 0.417 181 Q N 1.313 121.066 119.800 -0.079 0.000 2.230 181 Q HA -0.170 4.164 4.340 -0.010 0.000 0.202 181 Q C 1.777 177.682 176.000 -0.159 0.000 0.963 181 Q CA 1.533 57.268 55.803 -0.112 0.000 0.866 181 Q CB -0.409 28.274 28.738 -0.091 0.000 0.931 181 Q HN 0.270 nan 8.270 nan 0.000 0.452 182 K N -0.171 120.160 120.400 -0.115 0.000 2.515 182 K HA 0.056 4.370 4.320 -0.010 0.000 0.196 182 K C 0.379 176.900 176.600 -0.130 0.000 1.038 182 K CA 0.627 56.847 56.287 -0.111 0.000 0.967 182 K CB -0.111 32.368 32.500 -0.034 0.000 0.780 182 K HN 0.536 nan 8.250 nan 0.000 0.483 183 G N 0.573 109.293 108.800 -0.134 0.000 2.145 183 G HA2 -0.185 3.768 3.960 -0.010 0.000 0.176 183 G HA3 -0.185 3.768 3.960 -0.010 0.000 0.176 183 G C 0.001 174.967 174.900 0.109 0.000 1.013 183 G CA -0.142 44.898 45.100 -0.100 0.000 0.689 183 G HN 0.403 nan 8.290 nan 0.000 0.506 184 A N -0.230 122.621 122.820 0.052 0.000 2.332 184 A HA 0.789 5.103 4.320 -0.010 0.000 0.258 184 A C 1.578 179.196 177.584 0.056 0.000 1.087 184 A CA 1.198 53.269 52.037 0.056 0.000 0.802 184 A CB 0.491 19.495 19.000 0.006 0.000 1.042 184 A HN 1.529 nan 8.150 nan 0.000 0.489 185 T N -1.949 112.646 114.554 0.068 0.000 3.015 185 T HA 0.243 4.587 4.350 -0.010 0.000 0.250 185 T C 0.456 175.125 174.700 -0.053 0.000 1.057 185 T CA 0.674 62.822 62.100 0.079 0.000 1.066 185 T CB -0.024 68.984 68.868 0.234 0.000 0.959 185 T HN 0.932 nan 8.240 nan 0.000 0.488 186 Q N 0.132 119.843 119.800 -0.148 0.000 2.590 186 Q HA 0.517 4.851 4.340 -0.010 0.000 0.295 186 Q C -1.660 174.180 176.000 -0.267 0.000 0.973 186 Q CA -1.030 54.538 55.803 -0.391 0.000 0.768 186 Q CB 1.134 29.367 28.738 -0.841 0.000 1.479 186 Q HN 0.158 nan 8.270 nan 0.000 0.419 190 M N 3.175 122.920 119.600 0.241 0.000 2.103 190 M HA 0.468 4.942 4.480 -0.010 0.000 0.350 190 M C 0.534 176.967 176.300 0.222 0.000 1.100 190 M CA -0.347 55.102 55.300 0.248 0.000 1.042 190 M CB 0.698 33.387 32.600 0.149 0.000 1.368 190 M HN 0.909 nan 8.290 nan 0.000 0.404 191 A N 2.245 125.198 122.820 0.223 0.000 2.251 191 A HA 0.272 4.586 4.320 -0.010 0.000 0.209 191 A C 1.012 178.652 177.584 0.094 0.000 1.187 191 A CA 0.739 52.870 52.037 0.156 0.000 0.823 191 A CB 0.116 19.186 19.000 0.116 0.000 0.846 191 A HN 0.776 nan 8.150 nan 0.000 0.486 192 S N -2.455 113.314 115.700 0.114 0.000 2.790 192 S HA 0.671 5.135 4.470 -0.010 0.000 0.292 192 S C 0.316 174.989 174.600 0.122 0.000 1.197 192 S CA -0.145 58.095 58.200 0.067 0.000 0.851 192 S CB 0.510 63.697 63.200 -0.023 0.000 1.217 192 S HN 0.847 nan 8.310 nan 0.000 0.526 193 G N -1.010 107.843 108.800 0.088 0.000 2.580 193 G HA2 0.640 4.594 3.960 -0.010 0.000 0.278 193 G HA3 0.640 4.594 3.960 -0.010 0.000 0.278 193 G C 0.235 175.190 174.900 0.091 0.000 1.212 193 G CA -0.255 44.887 45.100 0.070 0.000 0.939 193 G HN 1.337 nan 8.290 nan 0.000 0.513 194 G N -2.426 106.318 108.800 -0.093 0.000 2.749 194 G HA2 0.435 4.388 3.960 -0.010 0.000 0.300 194 G HA3 0.435 4.388 3.960 -0.010 0.000 0.300 194 G C 0.219 175.164 174.900 0.075 0.000 1.352 194 G CA 0.282 45.294 45.100 -0.146 0.000 0.789 194 G HN 0.640 nan 8.290 nan 0.000 0.509 195 V N 0.611 120.651 119.914 0.210 0.000 2.426 195 V HA 0.156 4.270 4.120 -0.010 0.000 0.242 195 V C 2.931 179.168 176.094 0.239 0.000 1.036 195 V CA 2.200 64.613 62.300 0.189 0.000 1.044 195 V CB -0.082 31.853 31.823 0.187 0.000 0.688 195 V HN 0.873 nan 8.190 nan 0.000 0.462 196 A N 0.499 123.531 122.820 0.353 0.000 2.235 196 A HA 0.124 4.438 4.320 -0.010 0.000 0.208 196 A C 1.220 178.998 177.584 0.323 0.000 1.172 196 A CA 0.705 52.896 52.037 0.256 0.000 0.786 196 A CB -0.380 18.721 19.000 0.168 0.000 0.804 196 A HN 0.584 nan 8.150 nan 0.000 0.479 197 S N -0.447 115.476 115.700 0.371 0.000 2.451 197 S HA 0.495 4.959 4.470 -0.010 0.000 0.301 197 S C -1.800 172.923 174.600 0.206 0.000 1.116 197 S CA -1.375 57.019 58.200 0.322 0.000 1.093 197 S CB 1.752 65.072 63.200 0.200 0.000 1.017 197 S HN 0.139 nan 8.310 nan 0.000 0.482 198 P HA -0.080 nan 4.420 nan 0.000 0.222 198 P C 1.269 178.615 177.300 0.075 0.000 1.147 198 P CA 1.301 64.469 63.100 0.114 0.000 0.790 198 P CB -0.193 31.573 31.700 0.111 0.000 0.780 199 T N -3.945 110.647 114.554 0.063 0.000 3.018 199 T HA 0.030 4.374 4.350 -0.010 0.000 0.246 199 T C 0.592 175.312 174.700 0.033 0.000 1.026 199 T CA -0.232 61.890 62.100 0.037 0.000 1.081 199 T CB -0.506 68.373 68.868 0.019 0.000 0.970 199 T HN 0.106 nan 8.240 nan 0.000 0.475 200 D N 2.678 123.105 120.400 0.045 0.000 2.198 200 D HA 0.402 5.036 4.640 -0.010 0.000 0.245 200 D C -3.069 173.254 176.300 0.038 0.000 1.079 200 D CA -2.047 51.975 54.000 0.037 0.000 0.854 200 D CB 1.774 42.597 40.800 0.038 0.000 1.148 200 D HN 0.117 nan 8.370 nan 0.000 0.456 201 P HA 0.151 nan 4.420 nan 0.000 0.272 201 P C 0.845 178.153 177.300 0.014 0.000 1.230 201 P CA -0.505 62.600 63.100 0.009 0.000 0.788 201 P CB 0.970 32.671 31.700 0.001 0.000 0.949 202 I N 1.413 121.978 120.570 -0.008 0.000 2.315 202 I HA -0.231 3.933 4.170 -0.010 0.000 0.248 202 I C 2.156 178.285 176.117 0.021 0.000 1.117 202 I CA 1.679 62.978 61.300 -0.001 0.000 1.404 202 I CB -0.611 37.308 38.000 -0.135 0.000 1.071 202 I HN 0.371 nan 8.210 nan 0.000 0.419 203 A N 0.613 123.429 122.820 -0.006 0.000 1.969 203 A HA -0.116 4.198 4.320 -0.010 0.000 0.218 203 A C 1.032 178.622 177.584 0.011 0.000 1.169 203 A CA 0.976 53.011 52.037 -0.003 0.000 0.635 203 A CB -1.063 17.928 19.000 -0.016 0.000 0.810 203 A HN 0.628 nan 8.150 nan 0.000 0.445 204 N N 0.483 119.191 118.700 0.013 0.000 2.530 204 N HA 0.273 5.007 4.740 -0.010 0.000 0.277 204 N C -0.077 175.446 175.510 0.023 0.000 1.168 204 N CA 0.310 53.368 53.050 0.015 0.000 0.979 204 N CB 0.602 39.094 38.487 0.009 0.000 1.141 204 N HN 0.238 nan 8.380 nan 0.000 0.459 205 T N -1.324 113.242 114.554 0.021 0.000 2.874 205 T HA 0.253 4.597 4.350 -0.010 0.000 0.281 205 T C -0.198 174.514 174.700 0.020 0.000 0.994 205 T CA -0.557 61.559 62.100 0.027 0.000 1.015 205 T CB 1.389 70.276 68.868 0.030 0.000 1.028 205 T HN 0.617 nan 8.240 nan 0.000 0.523 206 Q N 0.097 119.913 119.800 0.026 0.000 2.423 206 Q HA 0.513 4.847 4.340 -0.010 0.000 0.278 206 Q C -1.512 174.520 176.000 0.054 0.000 1.097 206 Q CA -0.996 54.794 55.803 -0.022 0.000 0.809 206 Q CB 2.299 30.984 28.738 -0.088 0.000 1.391 206 Q HN 0.839 nan 8.270 nan 0.000 0.428 207 Y N -0.587 119.728 120.300 0.025 0.000 2.523 207 Y HA -0.306 4.237 4.550 -0.010 0.000 0.023 207 Y C 0.273 176.181 175.900 0.013 0.000 1.717 207 Y CA 0.159 58.270 58.100 0.017 0.000 1.407 207 Y CB -0.333 38.139 38.460 0.019 0.000 2.054 207 Y HN 0.764 nan 8.280 nan 0.000 0.257 208 S N 1.460 117.293 115.700 0.221 0.000 2.624 208 S HA 0.203 4.666 4.470 -0.010 0.000 0.263 208 S C 0.775 175.418 174.600 0.072 0.000 1.287 208 S CA -0.166 58.098 58.200 0.107 0.000 0.990 208 S CB 1.566 64.812 63.200 0.076 0.000 0.950 208 S HN 0.699 nan 8.310 nan 0.000 0.561 209 E N 0.478 120.703 120.200 0.042 0.000 2.106 209 E HA -0.158 4.186 4.350 -0.010 0.000 0.192 209 E C 1.137 177.737 176.600 0.001 0.000 0.984 209 E CA 1.189 57.601 56.400 0.020 0.000 0.806 209 E CB -0.226 29.483 29.700 0.015 0.000 0.750 209 E HN 0.644 nan 8.360 nan 0.000 0.458 210 D N 0.984 121.385 120.400 0.002 0.000 2.133 210 D HA -0.169 4.465 4.640 -0.010 0.000 0.195 210 D C 1.731 178.005 176.300 -0.043 0.000 0.997 210 D CA 1.172 55.164 54.000 -0.013 0.000 0.840 210 D CB -0.083 40.715 40.800 -0.004 0.000 0.947 210 D HN 0.279 nan 8.370 nan 0.000 0.452 211 E N -0.208 119.956 120.200 -0.060 0.000 2.072 211 E HA -0.042 4.302 4.350 -0.010 0.000 0.190 211 E C 2.355 178.824 176.600 -0.219 0.000 0.982 211 E CA 0.329 56.627 56.400 -0.169 0.000 0.803 211 E CB 0.062 29.615 29.700 -0.244 0.000 0.755 211 E HN 0.275 nan 8.360 nan 0.000 0.453 212 I N 0.793 121.278 120.570 -0.141 0.000 2.252 212 I HA -0.256 3.908 4.170 -0.010 0.000 0.245 212 I C 2.465 178.539 176.117 -0.071 0.000 1.102 212 I CA 1.029 62.267 61.300 -0.102 0.000 1.385 212 I CB -0.226 37.762 38.000 -0.019 0.000 1.064 212 I HN -0.002 nan 8.210 nan 0.000 0.414 213 R N 0.784 121.254 120.500 -0.049 0.000 2.091 213 R HA -0.182 4.152 4.340 -0.010 0.000 0.238 213 R C 2.458 178.733 176.300 -0.042 0.000 1.136 213 R CA 1.643 57.723 56.100 -0.033 0.000 0.959 213 R CB -0.517 29.770 30.300 -0.021 0.000 0.856 213 R HN 0.409 nan 8.270 nan 0.000 0.437 214 A N 1.037 123.819 122.820 -0.062 0.000 1.902 214 A HA -0.139 4.175 4.320 -0.010 0.000 0.217 214 A C 2.138 179.679 177.584 -0.072 0.000 1.181 214 A CA 1.196 53.195 52.037 -0.064 0.000 0.623 214 A CB -0.421 18.533 19.000 -0.076 0.000 0.818 214 A HN 0.182 nan 8.150 nan 0.000 0.443 215 I N -0.526 119.983 120.570 -0.103 0.000 2.179 215 I HA -0.216 3.947 4.170 -0.010 0.000 0.242 215 I C 2.371 178.454 176.117 -0.055 0.000 1.088 215 I CA 1.113 62.355 61.300 -0.098 0.000 1.357 215 I CB -0.312 37.603 38.000 -0.141 0.000 1.051 215 I HN 0.154 nan 8.210 nan 0.000 0.409 216 V N 0.778 120.668 119.914 -0.039 0.000 2.287 216 V HA -0.331 3.783 4.120 -0.010 0.000 0.248 216 V C 2.046 178.137 176.094 -0.004 0.000 1.053 216 V CA 2.242 64.537 62.300 -0.008 0.000 1.027 216 V CB -0.704 31.122 31.823 0.005 0.000 0.646 216 V HN 0.390 nan 8.190 nan 0.000 0.447 217 D N -0.484 119.909 120.400 -0.013 0.000 2.123 217 D HA -0.152 4.482 4.640 -0.010 0.000 0.196 217 D C 2.314 178.607 176.300 -0.011 0.000 0.992 217 D CA 1.045 55.040 54.000 -0.009 0.000 0.833 217 D CB -0.153 40.639 40.800 -0.013 0.000 0.954 217 D HN 0.343 nan 8.370 nan 0.000 0.455 218 E N -0.112 120.074 120.200 -0.023 0.000 2.107 218 E HA 0.015 4.359 4.350 -0.010 0.000 0.191 218 E C 2.016 178.603 176.600 -0.021 0.000 0.982 218 E CA 0.677 57.063 56.400 -0.025 0.000 0.809 218 E CB -0.210 29.468 29.700 -0.036 0.000 0.756 218 E HN 0.236 nan 8.360 nan 0.000 0.459 219 A N 1.184 123.991 122.820 -0.022 0.000 1.897 219 A HA -0.149 4.165 4.320 -0.010 0.000 0.215 219 A C 2.008 179.596 177.584 0.007 0.000 1.181 219 A CA 1.224 53.248 52.037 -0.021 0.000 0.620 219 A CB -0.365 18.615 19.000 -0.034 0.000 0.821 219 A HN 0.167 nan 8.150 nan 0.000 0.443 220 E N -0.320 119.893 120.200 0.021 0.000 2.204 220 E HA -0.069 4.275 4.350 -0.010 0.000 0.194 220 E C 1.741 178.356 176.600 0.024 0.000 0.989 220 E CA 0.786 57.207 56.400 0.036 0.000 0.824 220 E CB -0.181 29.541 29.700 0.036 0.000 0.756 220 E HN 0.584 nan 8.360 nan 0.000 0.477 221 A N 0.269 123.095 122.820 0.011 0.000 2.302 221 A HA 0.325 4.639 4.320 -0.010 0.000 0.219 221 A C 1.402 178.988 177.584 0.003 0.000 1.243 221 A CA 0.592 52.632 52.037 0.006 0.000 0.856 221 A CB 0.170 19.169 19.000 -0.001 0.000 0.893 221 A HN 0.168 nan 8.150 nan 0.000 0.491 222 A N -0.235 122.589 122.820 0.006 0.000 2.605 222 A HA 0.397 4.711 4.320 -0.010 0.000 0.292 222 A C 0.323 177.918 177.584 0.019 0.000 1.055 222 A CA -0.253 51.787 52.037 0.004 0.000 0.969 222 A CB -0.187 18.808 19.000 -0.009 0.000 1.236 222 A HN 0.312 nan 8.150 nan 0.000 0.534 223 N N 0.445 119.163 118.700 0.030 0.000 2.725 223 N HA -0.145 4.589 4.740 -0.010 0.000 0.251 223 N C 0.063 175.616 175.510 0.072 0.000 1.031 223 N CA 1.784 54.862 53.050 0.047 0.000 0.720 223 N CB -1.450 37.061 38.487 0.041 0.000 0.930 223 N HN 0.711 nan 8.380 nan 0.000 0.543 224 T N -1.762 112.840 114.554 0.079 0.000 2.587 224 T HA 0.720 5.064 4.350 -0.010 0.000 0.282 224 T C -1.547 173.259 174.700 0.177 0.000 1.018 224 T CA -0.332 61.845 62.100 0.127 0.000 1.120 224 T CB 1.123 69.987 68.868 -0.008 0.000 1.538 224 T HN 0.236 nan 8.240 nan 0.000 0.480 225 Y N -1.467 118.834 120.300 0.000 0.000 2.728 225 Y HA 0.832 5.376 4.550 -0.011 0.000 0.330 225 Y C -1.649 174.254 175.900 0.005 0.000 1.234 225 Y CA -1.300 56.804 58.100 0.007 0.000 1.070 225 Y CB 0.849 39.318 38.460 0.016 0.000 1.300 225 Y HN 0.344 nan 8.280 nan 0.000 0.467 226 V N 3.722 123.704 119.914 0.113 0.000 2.448 226 V HA 0.391 4.505 4.120 -0.010 0.000 0.295 226 V C -0.069 176.111 176.094 0.143 0.000 1.025 226 V CA -0.885 61.430 62.300 0.026 0.000 0.859 226 V CB 1.286 33.129 31.823 0.033 0.000 0.988 226 V HN 0.805 nan 8.190 nan 0.000 0.431 227 M N 3.591 123.232 119.600 0.068 0.000 2.188 227 M HA 0.904 5.378 4.480 -0.010 0.000 0.357 227 M C -0.318 176.041 176.300 0.098 0.000 1.204 227 M CA -0.268 55.105 55.300 0.120 0.000 1.095 227 M CB 1.459 34.116 32.600 0.095 0.000 1.604 227 M HN 0.561 nan 8.290 nan 0.000 0.464 228 A N 1.742 124.629 122.820 0.112 0.000 2.355 228 A HA 0.543 4.857 4.320 -0.010 0.000 0.317 228 A C -1.406 176.260 177.584 0.137 0.000 1.094 228 A CA -0.682 51.430 52.037 0.125 0.000 0.764 228 A CB 0.756 19.814 19.000 0.096 0.000 1.230 228 A HN 0.965 nan 8.150 nan 0.000 0.448 229 H N 1.527 120.653 119.070 0.092 0.000 2.723 229 H HA 0.655 5.205 4.556 -0.009 0.000 0.294 229 H C -0.233 175.090 175.328 -0.008 0.000 1.079 229 H CA 0.634 56.732 56.048 0.083 0.000 1.411 229 H CB 0.692 30.566 29.762 0.186 0.000 1.439 229 H HN 0.907 nan 8.280 nan 0.000 0.474 230 A N 4.777 127.285 122.820 -0.520 0.000 2.547 230 A HA 0.384 4.698 4.320 -0.010 0.000 0.297 230 A C -1.427 175.885 177.584 -0.454 0.000 1.056 230 A CA -0.700 51.083 52.037 -0.424 0.000 0.688 230 A CB 0.551 19.475 19.000 -0.127 0.000 1.282 230 A HN 0.686 nan 8.150 nan 0.000 0.400 231 Y N 0.841 121.036 120.300 -0.176 0.000 2.439 231 Y HA 0.158 4.702 4.550 -0.010 0.000 0.281 231 Y C 2.033 177.899 175.900 -0.057 0.000 1.145 231 Y CA 1.287 59.322 58.100 -0.108 0.000 1.252 231 Y CB -0.338 38.033 38.460 -0.147 0.000 1.271 231 Y HN 0.721 nan 8.280 nan 0.000 0.516 232 T N -1.092 113.536 114.554 0.124 0.000 2.898 232 T HA 0.282 4.626 4.350 -0.010 0.000 0.301 232 T C 1.603 176.326 174.700 0.038 0.000 1.049 232 T CA 0.010 62.144 62.100 0.056 0.000 1.095 232 T CB 1.376 70.263 68.868 0.032 0.000 0.976 232 T HN 0.418 nan 8.240 nan 0.000 0.539 233 G N 0.510 109.324 108.800 0.022 0.000 2.448 233 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.219 233 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.219 233 G C 1.516 176.425 174.900 0.016 0.000 1.127 233 G CA 0.550 45.662 45.100 0.019 0.000 0.766 233 G HN 0.838 nan 8.290 nan 0.000 0.552 234 R N 0.491 120.999 120.500 0.012 0.000 2.073 234 R HA 0.016 4.349 4.340 -0.010 0.000 0.234 234 R C 2.777 179.085 176.300 0.013 0.000 1.134 234 R CA 1.575 57.681 56.100 0.011 0.000 0.952 234 R CB -0.375 29.930 30.300 0.009 0.000 0.850 234 R HN 0.262 nan 8.270 nan 0.000 0.433 235 A N 0.612 123.441 122.820 0.016 0.000 1.968 235 A HA -0.050 4.264 4.320 -0.010 0.000 0.217 235 A C 2.116 179.707 177.584 0.011 0.000 1.169 235 A CA 0.995 53.041 52.037 0.015 0.000 0.638 235 A CB -0.319 18.687 19.000 0.010 0.000 0.812 235 A HN 0.363 nan 8.150 nan 0.000 0.446 236 I N -0.344 120.234 120.570 0.014 0.000 2.202 236 I HA -0.237 3.927 4.170 -0.010 0.000 0.242 236 I C 2.961 179.082 176.117 0.006 0.000 1.091 236 I CA 0.997 62.308 61.300 0.018 0.000 1.368 236 I CB -0.237 37.791 38.000 0.048 0.000 1.058 236 I HN 0.342 nan 8.210 nan 0.000 0.410 237 A N 1.714 124.537 122.820 0.005 0.000 1.877 237 A HA -0.244 4.070 4.320 -0.010 0.000 0.216 237 A C 2.284 179.848 177.584 -0.032 0.000 1.186 237 A CA 2.134 54.164 52.037 -0.011 0.000 0.620 237 A CB -0.639 18.361 19.000 0.001 0.000 0.822 237 A HN 0.504 nan 8.150 nan 0.000 0.443 238 R N -0.116 120.375 120.500 -0.014 0.000 2.092 238 R HA 0.212 4.546 4.340 -0.010 0.000 0.231 238 R C 2.104 178.392 176.300 -0.020 0.000 1.119 238 R CA 1.464 57.556 56.100 -0.013 0.000 0.970 238 R CB -0.841 29.463 30.300 0.007 0.000 0.864 238 R HN 0.297 nan 8.270 nan 0.000 0.440 239 A N 1.304 124.118 122.820 -0.010 0.000 1.877 239 A HA -0.051 4.262 4.320 -0.010 0.000 0.216 239 A C 2.396 179.956 177.584 -0.040 0.000 1.186 239 A CA 1.618 53.653 52.037 -0.003 0.000 0.620 239 A CB -0.633 18.378 19.000 0.018 0.000 0.822 239 A HN 0.162 nan 8.150 nan 0.000 0.443 240 V N -0.300 119.567 119.914 -0.078 0.000 2.453 240 V HA -0.186 3.928 4.120 -0.010 0.000 0.247 240 V C 2.567 178.467 176.094 -0.323 0.000 1.048 240 V CA 1.954 64.156 62.300 -0.163 0.000 1.049 240 V CB -0.777 30.953 31.823 -0.156 0.000 0.672 240 V HN 0.498 nan 8.190 nan 0.000 0.457 241 R N -0.859 119.482 120.500 -0.265 0.000 2.120 241 R HA -0.154 4.180 4.340 -0.010 0.000 0.234 241 R C 2.214 178.452 176.300 -0.104 0.000 1.123 241 R CA 1.754 57.718 56.100 -0.227 0.000 0.975 241 R CB -0.449 29.790 30.300 -0.101 0.000 0.866 241 R HN 0.492 nan 8.270 nan 0.000 0.446 242 C N -1.373 117.886 119.300 -0.068 0.000 2.468 242 C HA 0.175 4.629 4.460 -0.010 0.000 0.277 242 C C 1.466 176.445 174.990 -0.018 0.000 1.400 242 C CA 0.754 59.755 59.018 -0.028 0.000 1.770 242 C CB -0.143 27.587 27.740 -0.016 0.000 1.905 242 C HN 0.796 nan 8.230 nan 0.000 0.519 243 G N 0.337 109.116 108.800 -0.035 0.000 2.157 243 G HA2 -0.078 3.876 3.960 -0.010 0.000 0.118 243 G HA3 -0.078 3.876 3.960 -0.010 0.000 0.118 243 G C 0.015 174.933 174.900 0.030 0.000 1.032 243 G CA 0.087 45.189 45.100 0.002 0.000 0.697 243 G HN 0.845 nan 8.290 nan 0.000 0.495 244 V N -1.311 118.616 119.914 0.022 0.000 2.715 244 V HA 0.643 4.757 4.120 -0.010 0.000 0.299 244 V C 1.471 177.620 176.094 0.091 0.000 1.054 244 V CA 0.613 62.953 62.300 0.067 0.000 1.077 244 V CB 1.475 33.336 31.823 0.062 0.000 0.972 244 V HN 0.383 nan 8.190 nan 0.000 0.484 245 R N 2.337 122.936 120.500 0.165 0.000 2.090 245 R HA 0.130 4.464 4.340 -0.010 0.000 0.219 245 R C 0.923 177.339 176.300 0.194 0.000 1.100 245 R CA 1.119 57.319 56.100 0.167 0.000 0.991 245 R CB 0.094 30.489 30.300 0.158 0.000 0.893 245 R HN 1.003 nan 8.270 nan 0.000 0.443 246 T N -1.331 113.349 114.554 0.210 0.000 2.863 246 T HA 0.486 4.830 4.350 -0.010 0.000 0.285 246 T C -0.281 174.488 174.700 0.116 0.000 1.009 246 T CA -0.907 61.301 62.100 0.180 0.000 0.989 246 T CB 1.844 70.809 68.868 0.161 0.000 1.004 246 T HN -0.108 nan 8.240 nan 0.000 0.455 247 I N 2.958 123.567 120.570 0.064 0.000 2.339 247 I HA 0.351 4.515 4.170 -0.010 0.000 0.290 247 I C 0.130 176.233 176.117 -0.022 0.000 0.994 247 I CA -0.713 60.600 61.300 0.022 0.000 1.191 247 I CB 1.555 39.561 38.000 0.010 0.000 1.343 247 I HN 0.741 nan 8.210 nan 0.000 0.458 248 E N 6.780 126.958 120.200 -0.037 0.000 2.313 248 E HA 0.238 4.582 4.350 -0.010 0.000 0.276 248 E C 0.659 177.071 176.600 -0.314 0.000 1.031 248 E CA -0.140 56.146 56.400 -0.190 0.000 0.857 248 E CB 0.704 30.348 29.700 -0.095 0.000 1.040 248 E HN 0.506 nan 8.360 nan 0.000 0.408 249 H N 2.021 121.066 119.070 -0.042 0.000 1.472 249 H HA -0.317 4.233 4.556 -0.010 0.000 0.090 249 H C 1.040 176.412 175.328 0.073 0.000 0.607 249 H CA 1.529 57.595 56.048 0.029 0.000 1.899 249 H CB -1.437 28.350 29.762 0.042 0.000 2.254 249 H HN 0.863 nan 8.280 nan 0.000 0.961 250 G N 1.643 110.566 108.800 0.206 0.000 2.182 250 G HA2 -0.316 3.637 3.960 -0.010 0.000 0.248 250 G HA3 -0.316 3.637 3.960 -0.010 0.000 0.248 250 G C 0.594 175.682 174.900 0.313 0.000 1.042 250 G CA 0.979 46.223 45.100 0.241 0.000 0.775 250 G HN 0.613 nan 8.290 nan 0.000 0.501 251 N N -0.290 118.604 118.700 0.324 0.000 2.289 251 N HA 0.001 4.735 4.740 -0.010 0.000 0.184 251 N C 1.696 177.233 175.510 0.044 0.000 1.016 251 N CA 1.237 54.380 53.050 0.156 0.000 0.872 251 N CB -0.088 38.403 38.487 0.005 0.000 0.973 251 N HN 0.599 nan 8.380 nan 0.000 0.433 252 L N 0.737 121.999 121.223 0.064 0.000 3.094 252 L HA 0.306 4.640 4.340 -0.010 0.000 0.254 252 L C -0.349 176.515 176.870 -0.009 0.000 1.298 252 L CA -0.511 54.324 54.840 -0.008 0.000 1.050 252 L CB 0.028 42.070 42.059 -0.028 0.000 1.420 252 L HN -0.103 nan 8.230 nan 0.000 0.548 253 V N -2.068 117.832 119.914 -0.024 0.000 2.872 253 V HA 0.095 4.209 4.120 -0.010 0.000 0.307 253 V C 0.095 176.135 176.094 -0.089 0.000 1.072 253 V CA -0.684 61.579 62.300 -0.061 0.000 1.148 253 V CB 0.197 31.914 31.823 -0.178 0.000 0.954 253 V HN 0.412 nan 8.190 nan 0.000 0.490 254 D N 2.151 122.514 120.400 -0.062 0.000 2.385 254 D HA 0.332 4.965 4.640 -0.010 0.000 0.254 254 D C 0.979 177.237 176.300 -0.071 0.000 1.053 254 D CA -0.467 53.495 54.000 -0.063 0.000 0.992 254 D CB 0.786 41.564 40.800 -0.036 0.000 1.145 254 D HN 0.661 nan 8.370 nan 0.000 0.523 255 E N 0.384 120.546 120.200 -0.065 0.000 2.204 255 E HA -0.221 4.123 4.350 -0.010 0.000 0.194 255 E C 1.780 178.368 176.600 -0.020 0.000 0.989 255 E CA 0.902 57.269 56.400 -0.055 0.000 0.824 255 E CB -0.422 29.248 29.700 -0.050 0.000 0.756 255 E HN 0.499 nan 8.360 nan 0.000 0.477 256 A N 2.164 124.977 122.820 -0.012 0.000 1.883 256 A HA -0.053 4.261 4.320 -0.010 0.000 0.217 256 A C 2.527 180.124 177.584 0.022 0.000 1.186 256 A CA 2.332 54.373 52.037 0.006 0.000 0.624 256 A CB -0.712 18.290 19.000 0.003 0.000 0.822 256 A HN 0.404 nan 8.150 nan 0.000 0.444 257 A N -0.548 122.283 122.820 0.018 0.000 1.929 257 A HA 0.302 4.616 4.320 -0.010 0.000 0.216 257 A C 2.467 180.092 177.584 0.069 0.000 1.176 257 A CA 1.699 53.759 52.037 0.038 0.000 0.628 257 A CB -0.886 18.134 19.000 0.033 0.000 0.816 257 A HN 1.017 nan 8.150 nan 0.000 0.444 258 A N -0.176 122.680 122.820 0.059 0.000 1.933 258 A HA -0.149 4.165 4.320 -0.010 0.000 0.218 258 A C 2.122 179.778 177.584 0.120 0.000 1.175 258 A CA 1.843 53.946 52.037 0.110 0.000 0.628 258 A CB -0.430 18.586 19.000 0.026 0.000 0.814 258 A HN 0.488 nan 8.150 nan 0.000 0.444 259 K N -0.875 119.574 120.400 0.082 0.000 2.063 259 K HA -0.157 4.157 4.320 -0.010 0.000 0.208 259 K C 1.910 178.593 176.600 0.138 0.000 1.048 259 K CA 1.567 57.916 56.287 0.103 0.000 0.928 259 K CB -0.280 32.258 32.500 0.063 0.000 0.713 259 K HN 0.385 nan 8.250 nan 0.000 0.442 260 L N 1.111 122.404 121.223 0.116 0.000 2.056 260 L HA -0.128 4.206 4.340 -0.010 0.000 0.207 260 L C 2.145 179.123 176.870 0.180 0.000 1.078 260 L CA 1.559 56.486 54.840 0.146 0.000 0.749 260 L CB -0.266 41.855 42.059 0.104 0.000 0.901 260 L HN 0.231 nan 8.230 nan 0.000 0.433 261 M N -1.535 118.145 119.600 0.134 0.000 2.159 261 M HA -0.246 4.228 4.480 -0.010 0.000 0.263 261 M C 2.334 178.693 176.300 0.098 0.000 1.063 261 M CA 1.891 57.256 55.300 0.108 0.000 1.110 261 M CB -0.558 32.109 32.600 0.112 0.000 1.374 261 M HN 0.471 nan 8.290 nan 0.000 0.411 262 H N 0.396 119.484 119.070 0.030 0.000 2.353 262 H HA -0.118 4.432 4.556 -0.010 0.000 0.300 262 H C 1.639 176.954 175.328 -0.023 0.000 1.090 262 H CA 2.104 58.146 56.048 -0.011 0.000 1.327 262 H CB 0.028 29.793 29.762 0.004 0.000 1.383 262 H HN 0.402 nan 8.280 nan 0.000 0.508 263 E N -1.206 118.925 120.200 -0.115 0.000 2.208 263 E HA -0.131 4.213 4.350 -0.010 0.000 0.193 263 E C 1.469 177.927 176.600 -0.236 0.000 0.988 263 E CA 1.002 57.278 56.400 -0.208 0.000 0.828 263 E CB 0.044 29.694 29.700 -0.084 0.000 0.763 263 E HN 0.681 nan 8.360 nan 0.000 0.478 264 H N -1.193 117.804 119.070 -0.122 0.000 2.551 264 H HA 0.164 4.714 4.556 -0.011 0.000 0.266 264 H C 1.048 176.289 175.328 -0.146 0.000 0.964 264 H CA 0.715 56.701 56.048 -0.103 0.000 1.180 264 H CB 0.835 30.563 29.762 -0.057 0.000 1.408 264 H HN 0.261 nan 8.280 nan 0.000 0.563 265 G N 0.163 108.890 108.800 -0.123 0.000 2.160 265 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.244 265 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.244 265 G C 0.314 175.005 174.900 -0.349 0.000 1.022 265 G CA 0.158 45.106 45.100 -0.254 0.000 0.741 265 G HN 0.662 nan 8.290 nan 0.000 0.508 266 A N -0.646 122.054 122.820 -0.200 0.000 2.371 266 A HA 0.770 5.083 4.320 -0.010 0.000 0.257 266 A C 0.117 177.530 177.584 -0.285 0.000 1.089 266 A CA -0.040 51.899 52.037 -0.163 0.000 0.794 266 A CB 0.416 19.400 19.000 -0.026 0.000 1.029 266 A HN 0.606 nan 8.150 nan 0.000 0.488 267 F N 0.497 120.420 119.950 -0.044 0.000 2.403 267 F HA 0.554 5.075 4.527 -0.010 0.000 0.326 267 F C 0.260 175.996 175.800 -0.107 0.000 1.081 267 F CA -0.469 57.489 58.000 -0.071 0.000 1.041 267 F CB 1.876 40.825 39.000 -0.085 0.000 1.234 267 F HN 0.262 nan 8.300 nan 0.000 0.503 268 V N 2.136 122.068 119.914 0.031 0.000 2.531 268 V HA 0.411 4.524 4.120 -0.010 0.000 0.301 268 V C -0.803 175.223 176.094 -0.114 0.000 1.034 268 V CA -0.853 61.344 62.300 -0.171 0.000 0.865 268 V CB 1.735 33.181 31.823 -0.629 0.000 0.995 268 V HN 0.476 nan 8.190 nan 0.000 0.424 269 V N 6.848 126.710 119.914 -0.087 0.000 2.257 269 V HA 0.339 4.453 4.120 -0.010 0.000 0.269 269 V C -2.409 173.619 176.094 -0.111 0.000 1.040 269 V CA -1.710 60.549 62.300 -0.068 0.000 0.813 269 V CB 1.091 32.915 31.823 0.002 0.000 1.065 269 V HN 0.715 nan 8.190 nan 0.000 0.457 270 P HA 0.346 nan 4.420 nan 0.000 0.277 270 P C 0.176 177.447 177.300 -0.049 0.000 1.240 270 P CA -0.120 62.974 63.100 -0.010 0.000 0.798 270 P CB 0.739 32.465 31.700 0.043 0.000 0.979 271 T N -1.429 113.161 114.554 0.060 0.000 3.585 271 T HA 0.291 4.635 4.350 -0.010 0.000 0.252 271 T C 0.924 175.649 174.700 0.041 0.000 1.382 271 T CA -0.432 61.648 62.100 -0.034 0.000 1.584 271 T CB -1.087 67.725 68.868 -0.094 0.000 0.892 271 T HN 0.080 nan 8.240 nan 0.000 0.671 272 L N 0.375 121.640 121.223 0.070 0.000 2.191 272 L HA -0.017 4.316 4.340 -0.010 0.000 0.212 272 L C 2.628 179.548 176.870 0.083 0.000 1.103 272 L CA 0.819 55.761 54.840 0.170 0.000 0.769 272 L CB -0.358 41.758 42.059 0.096 0.000 0.908 272 L HN 0.430 nan 8.230 nan 0.000 0.438 273 V N -0.777 119.115 119.914 -0.037 0.000 2.913 273 V HA -0.243 3.871 4.120 -0.010 0.000 0.260 273 V C 2.490 178.539 176.094 -0.075 0.000 1.098 273 V CA 2.106 64.383 62.300 -0.039 0.000 1.121 273 V CB -0.019 31.789 31.823 -0.026 0.000 0.714 273 V HN 0.489 nan 8.190 nan 0.000 0.487 274 T N -1.198 113.229 114.554 -0.212 0.000 2.985 274 T HA -0.115 4.229 4.350 -0.010 0.000 0.266 274 T C 1.491 176.003 174.700 -0.313 0.000 1.076 274 T CA 1.597 63.510 62.100 -0.313 0.000 1.135 274 T CB -0.183 68.419 68.868 -0.443 0.000 0.890 274 T HN 0.672 nan 8.240 nan 0.000 0.480 275 Y N 1.138 121.438 120.300 0.001 0.000 2.365 275 Y HA 0.158 4.704 4.550 -0.008 0.000 0.293 275 Y C 2.313 178.186 175.900 -0.045 0.000 1.119 275 Y CA 0.298 58.385 58.100 -0.021 0.000 1.203 275 Y CB -0.305 38.135 38.460 -0.032 0.000 1.026 275 Y HN 0.207 nan 8.280 nan 0.000 0.549 276 D N 0.171 120.613 120.400 0.070 0.000 2.117 276 D HA -0.115 4.519 4.640 -0.010 0.000 0.198 276 D C 2.272 178.511 176.300 -0.102 0.000 0.982 276 D CA 1.402 55.386 54.000 -0.027 0.000 0.828 276 D CB -0.514 40.258 40.800 -0.046 0.000 0.967 276 D HN 0.295 nan 8.370 nan 0.000 0.464 277 A N 0.509 123.282 122.820 -0.079 0.000 1.933 277 A HA -0.076 4.238 4.320 -0.010 0.000 0.218 277 A C 2.249 179.862 177.584 0.049 0.000 1.175 277 A CA 0.809 52.834 52.037 -0.021 0.000 0.628 277 A CB -0.698 18.380 19.000 0.130 0.000 0.814 277 A HN 0.210 nan 8.150 nan 0.000 0.444 278 L N -1.039 120.205 121.223 0.035 0.000 2.395 278 L HA -0.069 4.265 4.340 -0.010 0.000 0.218 278 L C 2.917 179.787 176.870 0.001 0.000 1.130 278 L CA 0.568 55.438 54.840 0.051 0.000 0.826 278 L CB -0.331 41.765 42.059 0.062 0.000 0.941 278 L HN 0.455 nan 8.230 nan 0.000 0.451 279 A N 0.262 123.057 122.820 -0.043 0.000 1.873 279 A HA -0.189 4.125 4.320 -0.010 0.000 0.215 279 A C 2.317 179.810 177.584 -0.151 0.000 1.186 279 A CA 1.529 53.519 52.037 -0.078 0.000 0.616 279 A CB -0.146 18.809 19.000 -0.076 0.000 0.823 279 A HN 0.254 nan 8.150 nan 0.000 0.442 280 K N -1.320 118.904 120.400 -0.293 0.000 2.044 280 K HA 0.014 4.328 4.320 -0.010 0.000 0.204 280 K C 0.886 177.227 176.600 -0.430 0.000 1.045 280 K CA 1.132 57.135 56.287 -0.475 0.000 0.951 280 K CB -0.013 31.979 32.500 -0.847 0.000 0.738 280 K HN 0.572 nan 8.250 nan 0.000 0.443 281 H N -0.776 118.269 119.070 -0.043 0.000 2.488 281 H HA 0.227 4.777 4.556 -0.010 0.000 0.294 281 H C 1.231 176.548 175.328 -0.019 0.000 1.088 281 H CA 0.119 56.103 56.048 -0.107 0.000 1.086 281 H CB 0.354 30.134 29.762 0.031 0.000 1.569 281 H HN 0.282 nan 8.280 nan 0.000 0.548 282 G N 1.133 109.962 108.800 0.049 0.000 2.679 282 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.214 282 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.214 282 G C 1.742 176.680 174.900 0.063 0.000 1.315 282 G CA 1.028 46.172 45.100 0.073 0.000 0.836 282 G HN 0.427 nan 8.290 nan 0.000 0.580 283 A N 0.070 122.901 122.820 0.018 0.000 2.067 283 A HA 0.034 4.348 4.320 -0.010 0.000 0.219 283 A C 2.115 179.698 177.584 -0.002 0.000 1.158 283 A CA 1.941 53.986 52.037 0.014 0.000 0.661 283 A CB -0.409 18.591 19.000 -0.001 0.000 0.801 283 A HN 0.552 nan 8.150 nan 0.000 0.452 284 E N -1.113 119.052 120.200 -0.058 0.000 2.110 284 E HA -0.169 4.175 4.350 -0.010 0.000 0.193 284 E C 0.080 176.596 176.600 -0.141 0.000 0.988 284 E CA 0.961 57.264 56.400 -0.162 0.000 0.804 284 E CB -0.101 29.412 29.700 -0.310 0.000 0.745 284 E HN 0.559 nan 8.360 nan 0.000 0.458 285 F N -0.321 119.669 119.950 0.067 0.000 2.819 285 F HA 0.327 4.848 4.527 -0.010 0.000 0.294 285 F C 1.259 177.074 175.800 0.024 0.000 1.166 285 F CA 0.357 58.385 58.000 0.047 0.000 1.374 285 F CB 0.756 39.793 39.000 0.062 0.000 0.956 285 F HN 0.159 nan 8.300 nan 0.000 0.509 286 G N 0.136 109.038 108.800 0.170 0.000 2.179 286 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.260 286 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.260 286 G C 0.580 175.518 174.900 0.063 0.000 0.977 286 G CA 0.053 45.212 45.100 0.098 0.000 0.641 286 G HN 0.342 nan 8.290 nan 0.000 0.533 287 M N 1.131 120.776 119.600 0.074 0.000 2.241 287 M HA 0.398 4.872 4.480 -0.010 0.000 0.335 287 M C -1.870 174.452 176.300 0.036 0.000 1.122 287 M CA -1.462 53.864 55.300 0.044 0.000 1.164 287 M CB 0.700 33.334 32.600 0.056 0.000 1.459 287 M HN -0.086 nan 8.290 nan 0.000 0.461 288 P HA 0.114 nan 4.420 nan 0.000 0.268 288 P C -2.225 175.093 177.300 0.030 0.000 1.205 288 P CA -0.885 62.232 63.100 0.028 0.000 0.771 288 P CB 0.128 31.847 31.700 0.032 0.000 0.858 289 P HA -0.194 nan 4.420 nan 0.000 0.217 289 P C 1.323 178.634 177.300 0.018 0.000 1.150 289 P CA 1.422 64.532 63.100 0.017 0.000 0.832 289 P CB -0.162 31.545 31.700 0.012 0.000 0.787 290 E N 0.075 120.289 120.200 0.023 0.000 2.110 290 E HA -0.125 4.219 4.350 -0.010 0.000 0.193 290 E C 1.713 178.331 176.600 0.030 0.000 0.988 290 E CA 1.515 57.929 56.400 0.024 0.000 0.804 290 E CB -1.224 28.493 29.700 0.029 0.000 0.745 290 E HN 0.136 nan 8.360 nan 0.000 0.458 291 S N 0.855 116.581 115.700 0.044 0.000 2.383 291 S HA -0.070 4.393 4.470 -0.010 0.000 0.227 291 S C 2.201 176.828 174.600 0.045 0.000 1.026 291 S CA 1.108 59.342 58.200 0.058 0.000 0.981 291 S CB -0.184 63.062 63.200 0.077 0.000 0.818 291 S HN 0.155 nan 8.310 nan 0.000 0.472 292 V N 2.189 122.123 119.914 0.034 0.000 2.407 292 V HA -0.205 3.909 4.120 -0.010 0.000 0.248 292 V C 2.656 178.754 176.094 0.006 0.000 1.055 292 V CA 1.531 63.845 62.300 0.023 0.000 1.049 292 V CB -1.293 30.539 31.823 0.015 0.000 0.662 292 V HN 0.532 nan 8.190 nan 0.000 0.455 293 A N -0.207 122.615 122.820 0.002 0.000 1.927 293 A HA -0.319 3.995 4.320 -0.010 0.000 0.220 293 A C 2.300 179.870 177.584 -0.023 0.000 1.185 293 A CA 2.356 54.386 52.037 -0.010 0.000 0.639 293 A CB -0.485 18.511 19.000 -0.006 0.000 0.820 293 A HN 0.553 nan 8.150 nan 0.000 0.451 294 K N -0.997 119.393 120.400 -0.017 0.000 2.288 294 K HA 0.055 4.369 4.320 -0.010 0.000 0.201 294 K C 1.681 178.237 176.600 -0.075 0.000 1.048 294 K CA 0.838 57.099 56.287 -0.043 0.000 0.956 294 K CB -0.159 32.327 32.500 -0.022 0.000 0.746 294 K HN 0.286 nan 8.250 nan 0.000 0.461 295 V N 0.974 120.868 119.914 -0.034 0.000 2.809 295 V HA -0.157 3.957 4.120 -0.010 0.000 0.256 295 V C 1.961 178.010 176.094 -0.075 0.000 1.080 295 V CA 1.653 63.940 62.300 -0.021 0.000 1.102 295 V CB -0.153 31.709 31.823 0.066 0.000 0.705 295 V HN 0.313 nan 8.190 nan 0.000 0.475 296 A N 0.068 122.842 122.820 -0.076 0.000 1.968 296 A HA -0.141 4.173 4.320 -0.010 0.000 0.217 296 A C 2.513 180.019 177.584 -0.130 0.000 1.169 296 A CA 1.875 53.860 52.037 -0.087 0.000 0.638 296 A CB -0.643 18.318 19.000 -0.065 0.000 0.812 296 A HN 0.754 nan 8.150 nan 0.000 0.446 297 S N 0.150 115.758 115.700 -0.155 0.000 2.402 297 S HA -0.113 4.351 4.470 -0.010 0.000 0.229 297 S C 1.657 176.100 174.600 -0.262 0.000 1.021 297 S CA 1.468 59.559 58.200 -0.182 0.000 0.974 297 S CB -0.999 62.098 63.200 -0.171 0.000 0.800 297 S HN 0.970 nan 8.310 nan 0.000 0.484 298 V N 0.334 120.018 119.914 -0.383 0.000 3.354 298 V HA 0.137 4.251 4.120 -0.010 0.000 0.258 298 V C 2.345 178.120 176.094 -0.532 0.000 1.159 298 V CA 0.752 62.714 62.300 -0.563 0.000 1.125 298 V CB -1.082 30.160 31.823 -0.969 0.000 0.774 298 V HN 0.638 nan 8.190 nan 0.000 0.464 299 Q N -0.402 119.162 119.800 -0.393 0.000 2.432 299 Q HA 0.004 4.338 4.340 -0.010 0.000 0.205 299 Q C 1.975 177.886 176.000 -0.148 0.000 0.945 299 Q CA 0.745 56.400 55.803 -0.246 0.000 0.924 299 Q CB -0.300 28.378 28.738 -0.101 0.000 1.016 299 Q HN 0.512 nan 8.270 nan 0.000 0.503 300 Q N 1.544 121.254 119.800 -0.150 0.000 1.948 300 Q HA -0.116 4.218 4.340 -0.010 0.000 0.205 300 Q C 1.494 177.436 176.000 -0.096 0.000 0.992 300 Q CA 1.672 57.411 55.803 -0.107 0.000 0.849 300 Q CB -0.281 28.394 28.738 -0.105 0.000 0.918 300 Q HN 0.309 nan 8.270 nan 0.000 0.421 301 K N 0.432 120.764 120.400 -0.112 0.000 2.525 301 K HA 0.036 4.349 4.320 -0.010 0.000 0.192 301 K C 1.669 178.226 176.600 -0.073 0.000 1.029 301 K CA 0.478 56.711 56.287 -0.090 0.000 1.029 301 K CB -0.496 31.948 32.500 -0.095 0.000 0.814 301 K HN 0.362 nan 8.250 nan 0.000 0.503 302 G N 0.824 109.575 108.800 -0.081 0.000 2.514 302 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.217 302 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.217 302 G C 1.467 176.376 174.900 0.015 0.000 1.198 302 G CA 0.726 45.805 45.100 -0.035 0.000 0.780 302 G HN 0.291 nan 8.290 nan 0.000 0.565 303 R N 0.000 120.503 120.500 0.005 0.000 2.115 303 R HA 0.064 4.398 4.340 -0.010 0.000 0.226 303 R C 2.494 178.796 176.300 0.004 0.000 1.100 303 R CA 1.048 57.157 56.100 0.016 0.000 0.980 303 R CB -0.232 30.074 30.300 0.009 0.000 0.875 303 R HN 0.537 nan 8.270 nan 0.000 0.445 304 E N 0.562 120.749 120.200 -0.021 0.000 2.110 304 E HA -0.200 4.143 4.350 -0.010 0.000 0.193 304 E C 1.844 178.405 176.600 -0.065 0.000 0.988 304 E CA 1.622 57.997 56.400 -0.041 0.000 0.804 304 E CB 0.082 29.750 29.700 -0.053 0.000 0.745 304 E HN 0.320 nan 8.360 nan 0.000 0.458 305 S N 0.225 115.885 115.700 -0.067 0.000 2.382 305 S HA -0.182 4.282 4.470 -0.010 0.000 0.228 305 S C 1.984 176.505 174.600 -0.132 0.000 1.027 305 S CA 0.900 59.011 58.200 -0.149 0.000 0.991 305 S CB -0.404 62.773 63.200 -0.039 0.000 0.823 305 S HN 0.198 nan 8.310 nan 0.000 0.469 306 L N 1.981 123.246 121.223 0.072 0.000 2.079 306 L HA -0.035 4.299 4.340 -0.010 0.000 0.210 306 L C 2.774 179.704 176.870 0.099 0.000 1.081 306 L CA 1.859 56.804 54.840 0.174 0.000 0.752 306 L CB -0.916 41.217 42.059 0.122 0.000 0.896 306 L HN 0.433 nan 8.230 nan 0.000 0.433 307 E N -0.845 119.364 120.200 0.015 0.000 2.152 307 E HA -0.157 4.187 4.350 -0.010 0.000 0.192 307 E C 2.321 178.896 176.600 -0.042 0.000 0.983 307 E CA 0.860 57.258 56.400 -0.004 0.000 0.818 307 E CB -0.058 29.631 29.700 -0.017 0.000 0.758 307 E HN 0.485 nan 8.360 nan 0.000 0.467 308 I N 0.361 120.853 120.570 -0.130 0.000 2.179 308 I HA -0.287 3.877 4.170 -0.010 0.000 0.242 308 I C 2.003 178.023 176.117 -0.161 0.000 1.088 308 I CA 1.204 62.384 61.300 -0.199 0.000 1.357 308 I CB -0.367 37.435 38.000 -0.330 0.000 1.051 308 I HN 0.117 nan 8.210 nan 0.000 0.409 309 Y N 1.007 121.308 120.300 0.001 0.000 2.181 309 Y HA -0.189 4.357 4.550 -0.007 0.000 0.288 309 Y C 2.712 178.606 175.900 -0.009 0.000 1.146 309 Y CA 1.033 59.135 58.100 0.004 0.000 1.164 309 Y CB -1.154 37.319 38.460 0.022 0.000 0.982 309 Y HN 0.107 nan 8.280 nan 0.000 0.515 310 A N 0.575 123.482 122.820 0.146 0.000 1.883 310 A HA -0.224 4.090 4.320 -0.010 0.000 0.217 310 A C 2.114 179.707 177.584 0.016 0.000 1.186 310 A CA 2.072 54.153 52.037 0.074 0.000 0.624 310 A CB -0.742 18.294 19.000 0.060 0.000 0.822 310 A HN 0.444 nan 8.150 nan 0.000 0.444 311 N N 0.163 118.859 118.700 -0.005 0.000 2.244 311 N HA -0.030 4.704 4.740 -0.010 0.000 0.183 311 N C 1.700 177.169 175.510 -0.067 0.000 1.016 311 N CA 1.371 54.400 53.050 -0.035 0.000 0.866 311 N CB -0.462 38.003 38.487 -0.037 0.000 0.980 311 N HN 0.484 nan 8.380 nan 0.000 0.430 312 A N -0.064 122.719 122.820 -0.060 0.000 2.067 312 A HA 0.325 4.639 4.320 -0.010 0.000 0.217 312 A C 1.500 178.917 177.584 -0.279 0.000 1.156 312 A CA 1.141 53.115 52.037 -0.104 0.000 0.683 312 A CB -0.328 18.664 19.000 -0.013 0.000 0.808 312 A HN 0.324 nan 8.150 nan 0.000 0.455 313 G N -1.408 107.279 108.800 -0.188 0.000 2.132 313 G HA2 -0.157 3.797 3.960 -0.010 0.000 0.228 313 G HA3 -0.157 3.797 3.960 -0.010 0.000 0.228 313 G C 0.034 174.910 174.900 -0.039 0.000 1.000 313 G CA 0.006 44.960 45.100 -0.244 0.000 0.693 313 G HN 0.897 nan 8.290 nan 0.000 0.515 314 V N 0.202 120.152 119.914 0.061 0.000 2.530 314 V HA 0.435 4.549 4.120 -0.010 0.000 0.282 314 V C 0.948 177.079 176.094 0.061 0.000 1.048 314 V CA -0.561 61.801 62.300 0.103 0.000 0.997 314 V CB 1.317 33.234 31.823 0.157 0.000 0.987 314 V HN 0.343 nan 8.190 nan 0.000 0.477 315 K N 4.285 124.700 120.400 0.024 0.000 2.355 315 K HA 0.459 4.773 4.320 -0.010 0.000 0.270 315 K C -0.370 176.289 176.600 0.100 0.000 1.003 315 K CA 0.410 56.755 56.287 0.098 0.000 0.957 315 K CB 0.476 33.096 32.500 0.199 0.000 0.939 315 K HN 0.604 nan 8.250 nan 0.000 0.482 316 M N 1.610 121.267 119.600 0.096 0.000 2.259 316 M HA 0.346 4.820 4.480 -0.010 0.000 0.304 316 M C -0.046 176.296 176.300 0.069 0.000 1.019 316 M CA -0.685 54.634 55.300 0.032 0.000 0.922 316 M CB 2.302 34.908 32.600 0.010 0.000 1.600 316 M HN 0.740 nan 8.290 nan 0.000 0.433 317 G N 1.670 110.496 108.800 0.043 0.000 2.410 317 G HA2 0.593 4.547 3.960 -0.010 0.000 0.330 317 G HA3 0.593 4.547 3.960 -0.010 0.000 0.330 317 G C -1.517 173.431 174.900 0.081 0.000 1.142 317 G CA -0.485 44.655 45.100 0.067 0.000 0.902 317 G HN 0.629 nan 8.290 nan 0.000 0.491 318 F N 1.381 121.326 119.950 -0.007 0.000 2.504 318 F HA 0.522 5.044 4.527 -0.009 0.000 0.369 318 F C 0.679 176.473 175.800 -0.009 0.000 1.082 318 F CA 0.463 58.439 58.000 -0.039 0.000 1.216 318 F CB 0.899 39.862 39.000 -0.061 0.000 1.108 318 F HN 0.528 nan 8.300 nan 0.000 0.554 319 G N 3.142 111.730 108.800 -0.352 0.000 2.731 319 G HA2 0.403 4.356 3.960 -0.010 0.000 0.298 319 G HA3 0.403 4.356 3.960 -0.010 0.000 0.298 319 G C -0.535 174.170 174.900 -0.326 0.000 1.424 319 G CA -0.153 44.853 45.100 -0.155 0.000 1.029 319 G HN 0.741 nan 8.290 nan 0.000 0.518 320 S N 1.010 116.629 115.700 -0.135 0.000 2.444 320 S HA 0.164 4.628 4.470 -0.010 0.000 0.223 320 S C 0.951 175.504 174.600 -0.078 0.000 1.054 320 S CA 1.102 59.226 58.200 -0.126 0.000 0.947 320 S CB -0.044 63.130 63.200 -0.044 0.000 0.850 320 S HN 0.980 nan 8.310 nan 0.000 0.527 321 D N 0.592 121.009 120.400 0.028 0.000 2.870 321 D HA -0.129 4.505 4.640 -0.010 0.000 0.228 321 D C -0.761 175.528 176.300 -0.019 0.000 1.147 321 D CA 0.306 54.379 54.000 0.121 0.000 0.757 321 D CB -2.092 38.730 40.800 0.036 0.000 1.091 321 D HN 0.528 nan 8.370 nan 0.000 0.429 322 L N -0.076 121.070 121.223 -0.129 0.000 2.395 322 L HA 0.458 4.792 4.340 -0.010 0.000 0.269 322 L C 0.758 177.314 176.870 -0.524 0.000 1.133 322 L CA -0.506 54.171 54.840 -0.273 0.000 0.812 322 L CB 0.865 42.779 42.059 -0.242 0.000 1.125 322 L HN 0.037 nan 8.230 nan 0.000 0.452 323 L N 1.952 122.972 121.223 -0.338 0.000 2.346 323 L HA 0.653 4.986 4.340 -0.010 0.000 0.276 323 L C 0.834 177.630 176.870 -0.123 0.000 1.006 323 L CA -0.428 54.277 54.840 -0.225 0.000 0.817 323 L CB 1.434 43.428 42.059 -0.109 0.000 1.272 323 L HN 0.884 nan 8.230 nan 0.000 0.421 324 G N 2.436 111.274 108.800 0.064 0.000 2.561 324 G HA2 -0.313 3.641 3.960 -0.010 0.000 0.289 324 G HA3 -0.313 3.641 3.960 -0.010 0.000 0.289 324 G C 0.775 175.688 174.900 0.021 0.000 1.169 324 G CA 0.454 45.582 45.100 0.047 0.000 0.980 324 G HN 0.820 nan 8.290 nan 0.000 0.550 325 E N 0.759 120.810 120.200 -0.248 0.000 2.274 325 E HA 0.029 4.373 4.350 -0.010 0.000 0.194 325 E C 2.557 178.973 176.600 -0.307 0.000 0.996 325 E CA 1.316 57.489 56.400 -0.378 0.000 0.840 325 E CB -0.194 29.031 29.700 -0.791 0.000 0.772 325 E HN 0.670 nan 8.360 nan 0.000 0.491 326 M N 0.722 120.210 119.600 -0.186 0.000 2.686 326 M HA -0.009 4.465 4.480 -0.010 0.000 0.246 326 M C 1.165 177.438 176.300 -0.045 0.000 1.096 326 M CA 0.629 55.938 55.300 0.014 0.000 1.076 326 M CB -0.446 32.295 32.600 0.235 0.000 1.504 326 M HN 0.131 nan 8.290 nan 0.000 0.524 327 H N -0.096 118.915 119.070 -0.099 0.000 2.518 327 H HA -0.045 4.505 4.556 -0.010 0.000 0.289 327 H C 2.100 177.363 175.328 -0.109 0.000 1.051 327 H CA 1.315 57.321 56.048 -0.071 0.000 1.280 327 H CB 0.173 29.889 29.762 -0.077 0.000 1.380 327 H HN 0.463 nan 8.280 nan 0.000 0.566 328 A N 0.172 122.891 122.820 -0.169 0.000 1.972 328 A HA -0.134 4.180 4.320 -0.010 0.000 0.219 328 A C 1.356 178.799 177.584 -0.235 0.000 1.169 328 A CA 0.959 52.820 52.037 -0.294 0.000 0.635 328 A CB -0.661 18.019 19.000 -0.533 0.000 0.810 328 A HN 0.409 nan 8.150 nan 0.000 0.446 329 F N 0.007 120.014 119.950 0.096 0.000 2.693 329 F HA 0.090 4.611 4.527 -0.009 0.000 0.303 329 F C 2.047 177.925 175.800 0.131 0.000 1.143 329 F CA 0.319 58.386 58.000 0.112 0.000 1.389 329 F CB -0.164 38.898 39.000 0.104 0.000 1.060 329 F HN 0.330 nan 8.300 nan 0.000 0.535 330 Q N 0.313 120.261 119.800 0.248 0.000 2.096 330 Q HA -0.191 4.143 4.340 -0.010 0.000 0.204 330 Q C 1.975 178.207 176.000 0.387 0.000 0.982 330 Q CA 1.854 57.794 55.803 0.229 0.000 0.850 330 Q CB -0.042 28.777 28.738 0.136 0.000 0.901 330 Q HN 0.318 nan 8.270 nan 0.000 0.422 331 S N -0.592 115.391 115.700 0.471 0.000 2.522 331 S HA 0.005 4.469 4.470 -0.010 0.000 0.227 331 S C 1.532 176.451 174.600 0.530 0.000 0.986 331 S CA 0.536 59.106 58.200 0.617 0.000 0.929 331 S CB 0.037 63.536 63.200 0.498 0.000 0.769 331 S HN 0.621 nan 8.310 nan 0.000 0.529 332 G N 1.429 110.451 108.800 0.369 0.000 2.470 332 G HA2 -0.224 3.730 3.960 -0.010 0.000 0.220 332 G HA3 -0.224 3.730 3.960 -0.010 0.000 0.220 332 G C 1.199 176.223 174.900 0.207 0.000 1.121 332 G CA 0.922 46.184 45.100 0.270 0.000 0.766 332 G HN 0.528 nan 8.290 nan 0.000 0.553 333 E N 0.149 120.439 120.200 0.150 0.000 2.153 333 E HA -0.103 4.241 4.350 -0.010 0.000 0.194 333 E C 1.866 178.484 176.600 0.030 0.000 0.988 333 E CA 0.682 57.034 56.400 -0.080 0.000 0.811 333 E CB -0.401 28.975 29.700 -0.540 0.000 0.746 333 E HN 0.425 nan 8.360 nan 0.000 0.466 334 F N 0.398 120.552 119.950 0.340 0.000 2.126 334 F HA -0.075 4.446 4.527 -0.010 0.000 0.299 334 F C 2.560 178.435 175.800 0.126 0.000 1.096 334 F CA 1.539 59.701 58.000 0.270 0.000 1.255 334 F CB -0.340 38.746 39.000 0.143 0.000 0.997 334 F HN 0.007 nan 8.300 nan 0.000 0.479 335 R N 0.309 120.988 120.500 0.299 0.000 2.073 335 R HA -0.079 4.255 4.340 -0.010 0.000 0.229 335 R C 2.263 178.636 176.300 0.122 0.000 1.120 335 R CA 1.259 57.464 56.100 0.175 0.000 0.967 335 R CB -0.357 30.029 30.300 0.143 0.000 0.862 335 R HN 0.245 nan 8.270 nan 0.000 0.436 336 I N 0.148 120.778 120.570 0.100 0.000 2.163 336 I HA -0.314 3.850 4.170 -0.010 0.000 0.243 336 I C 2.376 178.529 176.117 0.061 0.000 1.085 336 I CA 1.480 62.816 61.300 0.060 0.000 1.347 336 I CB -0.297 37.722 38.000 0.032 0.000 1.044 336 I HN 0.167 nan 8.210 nan 0.000 0.408 337 R N 0.736 121.278 120.500 0.070 0.000 2.075 337 R HA -0.078 4.256 4.340 -0.010 0.000 0.232 337 R C 2.483 178.839 176.300 0.093 0.000 1.126 337 R CA 1.416 57.562 56.100 0.077 0.000 0.963 337 R CB -0.429 29.921 30.300 0.084 0.000 0.858 337 R HN 0.368 nan 8.270 nan 0.000 0.435 338 A N 1.110 123.999 122.820 0.115 0.000 1.969 338 A HA -0.171 4.143 4.320 -0.010 0.000 0.218 338 A C 1.753 179.378 177.584 0.069 0.000 1.169 338 A CA 1.251 53.346 52.037 0.097 0.000 0.635 338 A CB -0.265 18.798 19.000 0.105 0.000 0.810 338 A HN 0.308 nan 8.150 nan 0.000 0.445 339 E N -0.747 119.491 120.200 0.064 0.000 2.338 339 E HA -0.061 4.283 4.350 -0.010 0.000 0.197 339 E C 1.396 178.020 176.600 0.040 0.000 1.007 339 E CA 1.075 57.503 56.400 0.047 0.000 0.849 339 E CB 0.046 29.772 29.700 0.043 0.000 0.774 339 E HN 0.488 nan 8.360 nan 0.000 0.506 340 V N -0.588 119.354 119.914 0.046 0.000 3.307 340 V HA 0.029 4.143 4.120 -0.010 0.000 0.244 340 V C 1.435 177.555 176.094 0.043 0.000 1.196 340 V CA 0.542 62.866 62.300 0.040 0.000 1.132 340 V CB 0.354 32.203 31.823 0.042 0.000 0.875 340 V HN 0.155 nan 8.190 nan 0.000 0.468 341 L N -0.100 121.156 121.223 0.054 0.000 2.840 341 L HA 0.695 5.029 4.340 -0.010 0.000 0.249 341 L C 0.937 177.840 176.870 0.056 0.000 1.119 341 L CA 0.641 55.515 54.840 0.057 0.000 0.930 341 L CB 0.605 42.706 42.059 0.070 0.000 1.295 341 L HN 0.412 nan 8.230 nan 0.000 0.534 342 G N 1.508 110.343 108.800 0.058 0.000 2.785 342 G HA2 -0.218 3.736 3.960 -0.010 0.000 0.686 342 G HA3 -0.218 3.736 3.960 -0.010 0.000 0.686 342 G C 0.194 175.133 174.900 0.066 0.000 1.155 342 G CA -0.094 45.038 45.100 0.053 0.000 0.760 342 G HN 0.341 nan 8.290 nan 0.000 0.624 343 N N 1.224 119.959 118.700 0.059 0.000 2.573 343 N HA -0.089 4.645 4.740 -0.010 0.000 0.187 343 N C 2.062 177.608 175.510 0.060 0.000 1.107 343 N CA 0.729 53.819 53.050 0.066 0.000 0.918 343 N CB 0.514 39.024 38.487 0.039 0.000 0.966 343 N HN 0.519 nan 8.380 nan 0.000 0.448 344 L N 0.993 122.247 121.223 0.052 0.000 2.072 344 L HA -0.095 4.239 4.340 -0.010 0.000 0.205 344 L C 2.390 179.303 176.870 0.073 0.000 1.079 344 L CA 1.620 56.490 54.840 0.050 0.000 0.752 344 L CB -0.146 41.936 42.059 0.039 0.000 0.906 344 L HN 0.054 nan 8.230 nan 0.000 0.436 345 E N 0.218 120.465 120.200 0.080 0.000 2.107 345 E HA -0.121 4.223 4.350 -0.010 0.000 0.191 345 E C 1.968 178.646 176.600 0.131 0.000 0.982 345 E CA 1.330 57.786 56.400 0.094 0.000 0.809 345 E CB -0.045 29.704 29.700 0.082 0.000 0.756 345 E HN 0.466 nan 8.360 nan 0.000 0.459 346 A N -0.044 122.868 122.820 0.153 0.000 2.067 346 A HA -0.043 4.271 4.320 -0.010 0.000 0.219 346 A C 2.051 179.838 177.584 0.339 0.000 1.158 346 A CA 0.885 53.065 52.037 0.238 0.000 0.661 346 A CB -0.353 18.798 19.000 0.252 0.000 0.801 346 A HN 0.317 nan 8.150 nan 0.000 0.452 347 L N -1.780 119.578 121.223 0.225 0.000 2.416 347 L HA 0.080 4.414 4.340 -0.010 0.000 0.216 347 L C 2.579 179.553 176.870 0.173 0.000 1.098 347 L CA 0.208 55.165 54.840 0.195 0.000 0.840 347 L CB -0.237 41.858 42.059 0.060 0.000 0.981 347 L HN 0.295 nan 8.230 nan 0.000 0.462 348 R N -0.576 120.012 120.500 0.147 0.000 2.148 348 R HA -0.046 4.288 4.340 -0.010 0.000 0.223 348 R C 2.390 178.777 176.300 0.145 0.000 1.088 348 R CA 0.847 57.022 56.100 0.125 0.000 0.985 348 R CB -0.074 30.287 30.300 0.102 0.000 0.880 348 R HN 0.209 nan 8.270 nan 0.000 0.451 349 S N 0.599 116.409 115.700 0.183 0.000 2.370 349 S HA -0.158 4.306 4.470 -0.010 0.000 0.226 349 S C 1.755 176.494 174.600 0.231 0.000 1.033 349 S CA 1.605 59.931 58.200 0.209 0.000 1.011 349 S CB 0.020 63.377 63.200 0.261 0.000 0.852 349 S HN 0.478 nan 8.310 nan 0.000 0.457 350 A N 0.227 123.172 122.820 0.208 0.000 2.308 350 A HA 0.231 4.545 4.320 -0.010 0.000 0.217 350 A C 1.784 179.469 177.584 0.168 0.000 1.216 350 A CA 0.984 53.101 52.037 0.134 0.000 0.864 350 A CB -0.176 18.768 19.000 -0.093 0.000 0.902 350 A HN 0.592 nan 8.150 nan 0.000 0.499 351 T N -3.944 110.700 114.554 0.150 0.000 3.463 351 T HA 0.022 4.366 4.350 -0.010 0.000 0.203 351 T C 1.944 176.691 174.700 0.079 0.000 0.955 351 T CA 1.255 63.426 62.100 0.119 0.000 1.230 351 T CB -0.999 67.939 68.868 0.118 0.000 1.392 351 T HN 0.256 nan 8.240 nan 0.000 0.361 352 T N 1.407 116.005 114.554 0.073 0.000 2.737 352 T HA -0.040 4.304 4.350 -0.010 0.000 0.265 352 T C 2.100 176.826 174.700 0.043 0.000 1.038 352 T CA 1.432 63.564 62.100 0.054 0.000 1.144 352 T CB -1.175 67.728 68.868 0.057 0.000 0.866 352 T HN 0.190 nan 8.240 nan 0.000 0.434 353 V N 2.251 122.202 119.914 0.062 0.000 2.453 353 V HA 0.017 4.130 4.120 -0.010 0.000 0.247 353 V C 3.249 179.318 176.094 -0.041 0.000 1.048 353 V CA 1.366 63.699 62.300 0.055 0.000 1.049 353 V CB -1.451 30.436 31.823 0.107 0.000 0.672 353 V HN 0.664 nan 8.190 nan 0.000 0.457 354 A N 0.295 123.116 122.820 0.001 0.000 1.902 354 A HA -0.087 4.227 4.320 -0.010 0.000 0.217 354 A C 2.385 179.916 177.584 -0.088 0.000 1.181 354 A CA 2.009 54.033 52.037 -0.022 0.000 0.623 354 A CB -0.731 18.318 19.000 0.082 0.000 0.818 354 A HN 0.565 nan 8.150 nan 0.000 0.443 355 A N -0.690 122.101 122.820 -0.049 0.000 2.015 355 A HA -0.091 4.223 4.320 -0.010 0.000 0.219 355 A C 1.948 179.451 177.584 -0.134 0.000 1.163 355 A CA 1.607 53.603 52.037 -0.068 0.000 0.646 355 A CB -0.396 18.598 19.000 -0.011 0.000 0.806 355 A HN 0.675 nan 8.150 nan 0.000 0.448 356 E N -0.121 119.986 120.200 -0.154 0.000 2.107 356 E HA -0.101 4.243 4.350 -0.010 0.000 0.191 356 E C 1.790 178.113 176.600 -0.462 0.000 0.982 356 E CA 0.831 57.109 56.400 -0.203 0.000 0.809 356 E CB -0.169 29.481 29.700 -0.083 0.000 0.756 356 E HN 0.655 nan 8.360 nan 0.000 0.459 357 I N 0.942 121.125 120.570 -0.644 0.000 2.163 357 I HA -0.224 3.939 4.170 -0.010 0.000 0.243 357 I C 2.184 177.955 176.117 -0.576 0.000 1.085 357 I CA 1.128 61.917 61.300 -0.852 0.000 1.347 357 I CB -0.110 37.506 38.000 -0.639 0.000 1.044 357 I HN 0.165 nan 8.210 nan 0.000 0.408 358 V N -1.941 117.729 119.914 -0.407 0.000 3.630 358 V HA 0.143 4.257 4.120 -0.010 0.000 0.273 358 V C 0.428 176.312 176.094 -0.349 0.000 1.248 358 V CA 0.240 62.282 62.300 -0.431 0.000 1.170 358 V CB -1.650 29.720 31.823 -0.756 0.000 0.899 358 V HN 0.617 nan 8.190 nan 0.000 0.457 359 N N 0.741 119.273 118.700 -0.280 0.000 2.738 359 N HA -0.157 4.577 4.740 -0.010 0.000 0.249 359 N C 0.275 175.723 175.510 -0.104 0.000 1.047 359 N CA 0.887 53.840 53.050 -0.161 0.000 0.707 359 N CB -0.544 37.886 38.487 -0.096 0.000 0.937 359 N HN 0.455 nan 8.380 nan 0.000 0.545 360 M N 0.226 119.761 119.600 -0.109 0.000 2.809 360 M HA 0.059 4.533 4.480 -0.010 0.000 0.388 360 M C -0.011 176.275 176.300 -0.022 0.000 1.248 360 M CA -0.027 55.249 55.300 -0.040 0.000 0.885 360 M CB 0.322 32.912 32.600 -0.017 0.000 1.386 360 M HN 0.178 nan 8.290 nan 0.000 0.509 361 Q N 0.645 120.426 119.800 -0.031 0.000 2.263 361 Q HA 0.278 4.612 4.340 -0.010 0.000 0.289 361 Q C 0.743 176.746 176.000 0.005 0.000 1.061 361 Q CA 1.089 56.885 55.803 -0.011 0.000 0.927 361 Q CB -0.096 28.638 28.738 -0.006 0.000 1.154 361 Q HN 0.641 nan 8.270 nan 0.000 0.378 362 G N 2.171 110.978 108.800 0.011 0.000 2.221 362 G HA2 -0.322 3.632 3.960 -0.010 0.000 0.265 362 G HA3 -0.322 3.632 3.960 -0.010 0.000 0.265 362 G C 0.285 175.196 174.900 0.019 0.000 1.041 362 G CA 0.763 45.873 45.100 0.016 0.000 0.807 362 G HN 0.631 nan 8.290 nan 0.000 0.502 363 Q N -1.673 118.140 119.800 0.022 0.000 2.546 363 Q HA 0.523 4.856 4.340 -0.010 0.000 0.226 363 Q C 1.052 177.073 176.000 0.035 0.000 0.769 363 Q CA 0.372 56.193 55.803 0.030 0.000 0.954 363 Q CB 0.477 29.238 28.738 0.039 0.000 1.319 363 Q HN 0.526 nan 8.270 nan 0.000 0.534 364 L N -1.270 119.976 121.223 0.039 0.000 2.304 364 L HA 0.657 4.991 4.340 -0.010 0.000 0.268 364 L C 0.749 177.639 176.870 0.033 0.000 1.010 364 L CA -0.073 54.794 54.840 0.044 0.000 0.813 364 L CB 1.890 43.993 42.059 0.074 0.000 1.315 364 L HN 0.439 nan 8.230 nan 0.000 0.445 365 G N 0.462 109.283 108.800 0.035 0.000 2.205 365 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.261 365 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.261 365 G C -0.369 174.550 174.900 0.032 0.000 0.980 365 G CA 0.209 45.333 45.100 0.040 0.000 0.632 365 G HN 0.510 nan 8.290 nan 0.000 0.533 366 V N 1.254 121.181 119.914 0.021 0.000 2.777 366 V HA 0.601 4.714 4.120 -0.010 0.000 0.306 366 V C -0.265 175.833 176.094 0.008 0.000 1.112 366 V CA -1.055 61.254 62.300 0.016 0.000 0.917 366 V CB 1.706 33.539 31.823 0.018 0.000 1.018 366 V HN 0.339 nan 8.190 nan 0.000 0.426 367 I N 6.595 127.166 120.570 0.001 0.000 2.311 367 I HA 0.627 4.791 4.170 -0.010 0.000 0.297 367 I C 0.417 176.536 176.117 0.004 0.000 1.131 367 I CA 0.364 61.663 61.300 -0.002 0.000 1.289 367 I CB 0.379 38.373 38.000 -0.010 0.000 1.446 367 I HN 0.723 nan 8.210 nan 0.000 0.524 368 A N 5.052 127.877 122.820 0.009 0.000 2.587 368 A HA 0.617 4.931 4.320 -0.010 0.000 0.293 368 A C -0.642 176.952 177.584 0.016 0.000 1.087 368 A CA -0.573 51.472 52.037 0.014 0.000 0.692 368 A CB 1.427 20.435 19.000 0.014 0.000 1.291 368 A HN 0.192 nan 8.150 nan 0.000 0.407 369 V N 1.756 121.682 119.914 0.019 0.000 2.475 369 V HA 0.403 4.516 4.120 -0.010 0.000 0.292 369 V C 1.494 177.598 176.094 0.015 0.000 1.003 369 V CA 2.226 64.537 62.300 0.018 0.000 1.120 369 V CB -0.106 31.729 31.823 0.020 0.000 0.937 369 V HN 2.193 nan 8.190 nan 0.000 0.476 370 G N 3.739 112.547 108.800 0.014 0.000 2.352 370 G HA2 -0.047 3.907 3.960 -0.010 0.000 0.204 370 G HA3 -0.047 3.907 3.960 -0.010 0.000 0.204 370 G C 0.454 175.363 174.900 0.014 0.000 1.004 370 G CA 0.106 45.215 45.100 0.014 0.000 0.648 370 G HN 1.338 nan 8.290 nan 0.000 0.491 371 A N 0.561 123.389 122.820 0.014 0.000 2.346 371 A HA 0.691 5.005 4.320 -0.010 0.000 0.252 371 A C 0.690 178.282 177.584 0.012 0.000 1.089 371 A CA 0.108 52.154 52.037 0.015 0.000 0.797 371 A CB 0.082 19.090 19.000 0.013 0.000 1.047 371 A HN 0.886 nan 8.150 nan 0.000 0.494 372 I N 0.478 121.057 120.570 0.015 0.000 2.634 372 I HA 0.252 4.416 4.170 -0.010 0.000 0.284 372 I C 1.096 177.213 176.117 0.000 0.000 1.124 372 I CA 0.157 61.463 61.300 0.010 0.000 1.417 372 I CB 1.008 39.019 38.000 0.019 0.000 1.396 372 I HN 0.623 nan 8.210 nan 0.000 0.571 373 A N 4.285 127.100 122.820 -0.008 0.000 3.118 373 A HA 0.185 4.499 4.320 -0.010 0.000 0.256 373 A C -0.388 177.179 177.584 -0.028 0.000 1.667 373 A CA -0.356 51.671 52.037 -0.018 0.000 1.338 373 A CB -1.038 17.951 19.000 -0.019 0.000 1.127 373 A HN 0.640 nan 8.150 nan 0.000 0.634 374 D N 1.183 121.565 120.400 -0.030 0.000 2.441 374 D HA 0.491 5.125 4.640 -0.010 0.000 0.221 374 D C -0.333 175.917 176.300 -0.082 0.000 1.156 374 D CA 0.544 54.514 54.000 -0.050 0.000 0.896 374 D CB 0.544 41.323 40.800 -0.035 0.000 1.028 374 D HN 0.399 nan 8.370 nan 0.000 0.509 375 L N 1.335 122.503 121.223 -0.093 0.000 2.354 375 L HA 0.656 4.989 4.340 -0.010 0.000 0.269 375 L C -0.539 176.243 176.870 -0.148 0.000 1.005 375 L CA -1.170 53.605 54.840 -0.109 0.000 0.819 375 L CB 2.338 44.356 42.059 -0.068 0.000 1.311 375 L HN -0.089 nan 8.230 nan 0.000 0.423 376 V N 2.655 122.457 119.914 -0.186 0.000 2.483 376 V HA 0.373 4.487 4.120 -0.010 0.000 0.297 376 V C -0.368 175.670 176.094 -0.094 0.000 1.027 376 V CA -0.630 61.545 62.300 -0.209 0.000 0.855 376 V CB 2.376 33.906 31.823 -0.489 0.000 0.995 376 V HN 0.400 nan 8.190 nan 0.000 0.424 377 V N 6.490 126.395 119.914 -0.014 0.000 2.383 377 V HA 0.453 4.566 4.120 -0.010 0.000 0.275 377 V C -0.309 175.796 176.094 0.018 0.000 1.036 377 V CA -0.366 61.959 62.300 0.041 0.000 0.889 377 V CB 1.477 33.405 31.823 0.176 0.000 0.985 377 V HN 0.576 nan 8.190 nan 0.000 0.459 378 L N 4.318 125.544 121.223 0.004 0.000 2.334 378 L HA 0.542 4.876 4.340 -0.010 0.000 0.276 378 L C -0.234 176.629 176.870 -0.011 0.000 1.014 378 L CA -0.227 54.609 54.840 -0.007 0.000 0.815 378 L CB 1.874 43.930 42.059 -0.006 0.000 1.268 378 L HN 0.628 nan 8.230 nan 0.000 0.428 379 D N 2.707 123.095 120.400 -0.020 0.000 2.468 379 D HA 0.553 5.187 4.640 -0.010 0.000 0.218 379 D C 0.203 176.491 176.300 -0.021 0.000 1.155 379 D CA 1.101 55.089 54.000 -0.020 0.000 0.924 379 D CB 0.111 40.895 40.800 -0.027 0.000 1.029 379 D HN 0.818 nan 8.370 nan 0.000 0.515 380 G N 2.732 111.519 108.800 -0.021 0.000 2.462 380 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.685 380 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.685 380 G C -0.934 173.949 174.900 -0.028 0.000 1.295 380 G CA -1.102 43.985 45.100 -0.022 0.000 0.941 380 G HN 0.488 nan 8.290 nan 0.000 0.554 381 N N 1.268 119.952 118.700 -0.027 0.000 2.457 381 N HA 0.546 5.280 4.740 -0.010 0.000 0.250 381 N C -0.766 174.723 175.510 -0.036 0.000 0.982 381 N CA -2.113 50.919 53.050 -0.029 0.000 0.941 381 N CB 2.101 40.575 38.487 -0.022 0.000 1.120 381 N HN 0.186 nan 8.380 nan 0.000 0.505 382 P HA -0.066 nan 4.420 nan 0.000 0.221 382 P C 1.212 178.485 177.300 -0.046 0.000 1.150 382 P CA 0.698 63.755 63.100 -0.071 0.000 0.800 382 P CB 0.616 32.251 31.700 -0.108 0.000 0.787 383 L N -0.359 120.847 121.223 -0.029 0.000 2.291 383 L HA -0.073 4.260 4.340 -0.010 0.000 0.214 383 L C 2.558 179.425 176.870 -0.006 0.000 1.120 383 L CA 1.414 56.246 54.840 -0.012 0.000 0.799 383 L CB -0.818 41.236 42.059 -0.008 0.000 0.925 383 L HN -0.103 nan 8.230 nan 0.000 0.446 384 E N -0.705 119.489 120.200 -0.010 0.000 2.057 384 E HA -0.003 4.341 4.350 -0.010 0.000 0.190 384 E C 0.205 176.803 176.600 -0.004 0.000 0.969 384 E CA 0.581 56.978 56.400 -0.004 0.000 0.812 384 E CB -0.026 29.671 29.700 -0.005 0.000 0.777 384 E HN 0.247 nan 8.360 nan 0.000 0.455 385 D N 0.004 120.397 120.400 -0.012 0.000 2.471 385 D HA 0.140 4.773 4.640 -0.010 0.000 0.245 385 D C 0.261 176.546 176.300 -0.025 0.000 1.116 385 D CA -0.384 53.610 54.000 -0.010 0.000 0.853 385 D CB 1.086 41.881 40.800 -0.008 0.000 1.123 385 D HN -0.182 nan 8.370 nan 0.000 0.540 386 I N 3.478 124.039 120.570 -0.013 0.000 2.830 386 I HA 0.154 4.318 4.170 -0.010 0.000 0.263 386 I C 1.984 178.084 176.117 -0.029 0.000 1.230 386 I CA 0.895 62.178 61.300 -0.027 0.000 1.480 386 I CB -0.333 37.681 38.000 0.024 0.000 1.095 386 I HN 0.618 nan 8.210 nan 0.000 0.455 387 G N 0.087 108.885 108.800 -0.005 0.000 2.470 387 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.220 387 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.220 387 G C 1.677 176.569 174.900 -0.014 0.000 1.121 387 G CA 1.110 46.215 45.100 0.008 0.000 0.766 387 G HN 0.471 nan 8.290 nan 0.000 0.553 388 V N -1.109 118.779 119.914 -0.044 0.000 2.970 388 V HA -0.009 4.105 4.120 -0.010 0.000 0.260 388 V C 2.154 178.193 176.094 -0.092 0.000 1.100 388 V CA 1.749 64.016 62.300 -0.054 0.000 1.122 388 V CB -0.141 31.651 31.823 -0.052 0.000 0.721 388 V HN 0.162 nan 8.190 nan 0.000 0.483 389 V N -0.032 119.777 119.914 -0.174 0.000 3.151 389 V HA 0.510 4.624 4.120 -0.010 0.000 0.241 389 V C 1.987 177.978 176.094 -0.170 0.000 1.173 389 V CA 0.717 62.810 62.300 -0.345 0.000 1.154 389 V CB -0.192 31.101 31.823 -0.883 0.000 0.898 389 V HN 0.506 nan 8.190 nan 0.000 0.473 390 A N 0.305 123.108 122.820 -0.028 0.000 3.258 390 A HA 0.477 4.791 4.320 -0.010 0.000 0.275 390 A C 0.111 177.786 177.584 0.151 0.000 1.452 390 A CA 0.262 52.400 52.037 0.167 0.000 1.120 390 A CB -0.606 18.528 19.000 0.223 0.000 1.107 390 A HN 0.368 nan 8.150 nan 0.000 0.651 391 D N 0.104 120.582 120.400 0.129 0.000 2.992 391 D HA 0.133 4.767 4.640 -0.010 0.000 0.372 391 D C 0.237 176.613 176.300 0.128 0.000 1.374 391 D CA -0.038 54.035 54.000 0.123 0.000 0.769 391 D CB -0.349 40.498 40.800 0.078 0.000 1.215 391 D HN 0.471 nan 8.370 nan 0.000 0.473 392 E N 0.300 120.603 120.200 0.172 0.000 2.791 392 E HA -0.216 4.128 4.350 -0.010 0.000 0.271 392 E C 0.563 177.248 176.600 0.142 0.000 1.044 392 E CA 0.679 57.177 56.400 0.163 0.000 0.814 392 E CB -1.152 28.616 29.700 0.114 0.000 1.400 392 E HN 0.671 nan 8.360 nan 0.000 0.423 393 G N -1.458 107.428 108.800 0.143 0.000 2.333 393 G HA2 -0.189 3.765 3.960 -0.010 0.000 0.296 393 G HA3 -0.189 3.765 3.960 -0.010 0.000 0.296 393 G C 0.655 175.591 174.900 0.060 0.000 1.059 393 G CA 0.673 45.839 45.100 0.110 0.000 1.050 393 G HN 0.787 nan 8.290 nan 0.000 0.508 394 A N 0.063 122.910 122.820 0.046 0.000 1.930 394 A HA 0.202 4.516 4.320 -0.010 0.000 0.215 394 A C 2.109 179.693 177.584 0.001 0.000 1.176 394 A CA 1.418 53.469 52.037 0.024 0.000 0.632 394 A CB 0.014 19.031 19.000 0.029 0.000 0.819 394 A HN 0.523 nan 8.150 nan 0.000 0.445 395 R N -0.619 119.880 120.500 -0.002 0.000 2.586 395 R HA 0.256 4.590 4.340 -0.010 0.000 0.306 395 R C -0.573 175.710 176.300 -0.027 0.000 1.079 395 R CA -0.015 56.074 56.100 -0.019 0.000 1.083 395 R CB 0.450 30.739 30.300 -0.018 0.000 1.306 395 R HN 0.252 nan 8.270 nan 0.000 0.567 396 V N 2.260 122.158 119.914 -0.027 0.000 2.384 396 V HA 0.154 4.268 4.120 -0.010 0.000 0.287 396 V C 0.603 176.633 176.094 -0.106 0.000 1.020 396 V CA -0.367 61.906 62.300 -0.045 0.000 0.850 396 V CB 1.449 33.264 31.823 -0.012 0.000 0.987 396 V HN 0.342 nan 8.190 nan 0.000 0.436 397 E N 5.662 125.751 120.200 -0.185 0.000 2.465 397 E HA 0.098 4.442 4.350 -0.010 0.000 0.209 397 E C -0.913 175.311 176.600 -0.626 0.000 0.951 397 E CA 0.102 56.258 56.400 -0.407 0.000 0.997 397 E CB 0.539 29.927 29.700 -0.521 0.000 1.025 397 E HN 0.646 nan 8.360 nan 0.000 0.500 398 Y N 0.367 120.641 120.300 -0.043 0.000 2.406 398 Y HA 0.453 4.997 4.550 -0.010 0.000 0.340 398 Y C -0.568 175.286 175.900 -0.077 0.000 0.975 398 Y CA -1.138 56.931 58.100 -0.051 0.000 1.056 398 Y CB 2.539 40.971 38.460 -0.046 0.000 1.210 398 Y HN -0.253 nan 8.280 nan 0.000 0.448 399 V N 5.425 125.388 119.914 0.081 0.000 2.357 399 V HA 0.360 4.474 4.120 -0.010 0.000 0.281 399 V C -0.554 175.536 176.094 -0.008 0.000 1.015 399 V CA -0.657 61.635 62.300 -0.014 0.000 0.827 399 V CB 0.977 32.768 31.823 -0.053 0.000 1.018 399 V HN 0.521 nan 8.190 nan 0.000 0.432 400 L N 3.756 124.962 121.223 -0.029 0.000 2.375 400 L HA 0.617 4.951 4.340 -0.010 0.000 0.271 400 L C 0.068 176.909 176.870 -0.048 0.000 1.107 400 L CA 0.523 55.342 54.840 -0.035 0.000 0.806 400 L CB 1.209 43.242 42.059 -0.042 0.000 1.146 400 L HN 0.731 nan 8.230 nan 0.000 0.447 401 Q N 2.921 122.698 119.800 -0.038 0.000 2.296 401 Q HA 0.333 4.667 4.340 -0.010 0.000 0.254 401 Q C -0.873 175.108 176.000 -0.031 0.000 0.936 401 Q CA -0.658 55.123 55.803 -0.038 0.000 0.834 401 Q CB 0.911 29.627 28.738 -0.037 0.000 1.340 401 Q HN 0.555 nan 8.270 nan 0.000 0.428 402 R N 2.607 123.091 120.500 -0.027 0.000 3.416 402 R HA -0.316 4.018 4.340 -0.010 0.000 0.263 402 R C 0.673 176.960 176.300 -0.021 0.000 1.053 402 R CA 0.902 56.989 56.100 -0.022 0.000 0.705 402 R CB -2.198 28.087 30.300 -0.024 0.000 1.124 402 R HN 1.178 nan 8.270 nan 0.000 0.444 403 G N -1.158 107.628 108.800 -0.023 0.000 3.206 403 G HA2 -0.405 3.549 3.960 -0.010 0.000 0.217 403 G HA3 -0.405 3.549 3.960 -0.010 0.000 0.217 403 G C 0.284 175.167 174.900 -0.028 0.000 1.350 403 G CA 0.583 45.669 45.100 -0.024 0.000 0.836 403 G HN 0.707 nan 8.290 nan 0.000 0.548 404 T N 1.694 116.232 114.554 -0.026 0.000 2.930 404 T HA 0.472 4.816 4.350 -0.010 0.000 0.306 404 T C 0.310 174.997 174.700 -0.022 0.000 1.045 404 T CA 0.301 62.387 62.100 -0.024 0.000 1.134 404 T CB 0.884 69.739 68.868 -0.022 0.000 0.961 404 T HN 1.235 nan 8.240 nan 0.000 0.545 405 L N 6.206 127.419 121.223 -0.018 0.000 2.290 405 L HA 0.434 4.768 4.340 -0.010 0.000 0.284 405 L C 0.539 177.414 176.870 0.008 0.000 1.078 405 L CA 0.257 55.096 54.840 -0.003 0.000 0.815 405 L CB 0.958 43.017 42.059 0.000 0.000 1.162 405 L HN 0.632 nan 8.230 nan 0.000 0.435 406 V N 2.610 122.531 119.914 0.012 0.000 3.484 406 V HA 0.360 4.474 4.120 -0.010 0.000 0.252 406 V C 0.444 176.546 176.094 0.013 0.000 1.282 406 V CA 0.140 62.442 62.300 0.004 0.000 1.104 406 V CB -0.357 31.460 31.823 -0.010 0.000 0.868 406 V HN 0.608 nan 8.190 nan 0.000 0.457 407 K N 1.658 122.074 120.400 0.028 0.000 2.471 407 K HA 0.575 4.889 4.320 -0.010 0.000 0.252 407 K C -1.094 175.529 176.600 0.038 0.000 0.938 407 K CA -0.338 55.960 56.287 0.019 0.000 0.796 407 K CB 3.011 35.509 32.500 -0.002 0.000 1.161 407 K HN 0.121 nan 8.250 nan 0.000 0.425 408 R N 2.624 123.128 120.500 0.006 0.000 2.513 408 R HA 0.334 4.668 4.340 -0.010 0.000 0.301 408 R C -0.903 175.332 176.300 -0.108 0.000 0.968 408 R CA -0.242 55.830 56.100 -0.047 0.000 0.872 408 R CB 1.432 31.762 30.300 0.051 0.000 1.177 408 R HN 0.695 nan 8.270 nan 0.000 0.444 409 Q N 0.000 119.675 119.800 -0.209 0.000 2.315 409 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 409 Q CA 0.000 55.714 55.803 -0.148 0.000 1.022 409 Q CB 0.000 28.667 28.738 -0.119 0.000 1.108 409 Q HN 0.000 nan 8.270 nan 0.000 0.481