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 2xbl_1_A DATA FIRST_RESID 3 DATA SEQUENCE NRELTYITNS IAEAQRVMAA MLADERLLAT VRKVADACIA SIAQGGKVLL DATA SEQUENCE AGNGGSAADA QHIAGEFVSR FAFDRPGLPA VALTTDTSIL TAIGNDYGYE DATA SEQUENCE KLFSRQVQAL GNEGDVLIGY STSGKSPNIL AAFREAKAKG MTCVGFTGNR DATA SEQUENCE GGEMRELCDL LLEVPSADTP KIQEGHLVLG HIVCGLVEHS IFGK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.064 53.050 0.023 0.000 0.885 3 N CB 0.000 38.501 38.487 0.023 0.000 1.341 4 R N 1.154 121.672 120.500 0.030 0.000 2.103 4 R HA -0.149 4.191 4.340 0.000 0.000 0.242 4 R C 0.547 176.888 176.300 0.067 0.000 1.142 4 R CA 1.947 58.070 56.100 0.039 0.000 0.960 4 R CB 0.295 30.605 30.300 0.016 0.000 0.858 4 R HN 0.492 nan 8.270 nan 0.000 0.439 5 E N 0.525 120.759 120.200 0.057 0.000 2.031 5 E HA -0.192 4.159 4.350 0.000 0.000 0.193 5 E C 1.822 178.491 176.600 0.116 0.000 0.994 5 E CA 1.078 57.530 56.400 0.087 0.000 0.800 5 E CB -0.404 29.329 29.700 0.055 0.000 0.752 5 E HN 0.135 nan 8.360 nan 0.000 0.447 6 L N 0.792 122.059 121.223 0.072 0.000 2.079 6 L HA -0.181 4.159 4.340 0.000 0.000 0.210 6 L C 1.992 178.896 176.870 0.058 0.000 1.081 6 L CA 1.951 56.825 54.840 0.056 0.000 0.752 6 L CB -0.884 41.197 42.059 0.036 0.000 0.896 6 L HN 0.134 nan 8.230 nan 0.000 0.433 7 T N -1.516 113.079 114.554 0.068 0.000 2.684 7 T HA -0.269 4.081 4.350 0.000 0.000 0.267 7 T C 1.652 176.405 174.700 0.088 0.000 1.036 7 T CA 1.974 64.113 62.100 0.065 0.000 1.148 7 T CB -0.553 68.354 68.868 0.065 0.000 0.863 7 T HN 0.518 nan 8.240 nan 0.000 0.436 8 Y N 1.456 121.759 120.300 0.005 0.000 2.200 8 Y HA -0.055 4.495 4.550 -0.000 0.000 0.290 8 Y C 2.003 177.907 175.900 0.006 0.000 1.137 8 Y CA 0.817 58.920 58.100 0.005 0.000 1.163 8 Y CB -0.486 37.977 38.460 0.005 0.000 0.988 8 Y HN 0.177 nan 8.280 nan 0.000 0.518 9 I N -0.641 119.933 120.570 0.006 0.000 2.127 9 I HA -0.367 3.803 4.170 0.000 0.000 0.241 9 I C 2.247 178.294 176.117 -0.117 0.000 1.075 9 I CA 2.001 63.254 61.300 -0.078 0.000 1.334 9 I CB -0.788 37.226 38.000 0.024 0.000 1.040 9 I HN 0.202 nan 8.210 nan 0.000 0.405 10 T N 0.604 115.123 114.554 -0.058 0.000 2.708 10 T HA -0.143 4.208 4.350 0.000 0.000 0.266 10 T C 1.735 176.389 174.700 -0.076 0.000 1.037 10 T CA 1.499 63.569 62.100 -0.049 0.000 1.146 10 T CB -0.346 68.511 68.868 -0.018 0.000 0.865 10 T HN 0.260 nan 8.240 nan 0.000 0.435 11 N N 1.058 119.704 118.700 -0.090 0.000 2.120 11 N HA -0.036 4.704 4.740 0.000 0.000 0.188 11 N C 2.166 177.588 175.510 -0.147 0.000 1.024 11 N CA 1.034 54.027 53.050 -0.094 0.000 0.852 11 N CB -0.503 37.944 38.487 -0.068 0.000 1.003 11 N HN 0.261 nan 8.380 nan 0.000 0.424 12 S N 0.705 116.245 115.700 -0.266 0.000 2.368 12 S HA 0.041 4.511 4.470 0.000 0.000 0.224 12 S C 2.062 176.570 174.600 -0.154 0.000 1.029 12 S CA 0.611 58.641 58.200 -0.283 0.000 0.988 12 S CB -0.091 62.814 63.200 -0.490 0.000 0.838 12 S HN 0.280 nan 8.310 nan 0.000 0.462 13 I N 1.555 122.052 120.570 -0.123 0.000 2.353 13 I HA -0.128 4.043 4.170 0.000 0.000 0.248 13 I C 2.647 178.734 176.117 -0.050 0.000 1.119 13 I CA 0.935 62.193 61.300 -0.069 0.000 1.417 13 I CB -0.429 37.540 38.000 -0.051 0.000 1.078 13 I HN 0.249 nan 8.210 nan 0.000 0.421 14 A N 0.486 123.274 122.820 -0.052 0.000 1.933 14 A HA -0.250 4.070 4.320 0.000 0.000 0.218 14 A C 2.211 179.775 177.584 -0.033 0.000 1.175 14 A CA 2.000 54.016 52.037 -0.035 0.000 0.628 14 A CB -0.464 18.518 19.000 -0.031 0.000 0.814 14 A HN 0.408 nan 8.150 nan 0.000 0.444 15 E N 0.324 120.497 120.200 -0.045 0.000 2.107 15 E HA 0.005 4.355 4.350 0.000 0.000 0.191 15 E C 1.978 178.560 176.600 -0.030 0.000 0.982 15 E CA 1.441 57.819 56.400 -0.037 0.000 0.809 15 E CB -0.476 29.197 29.700 -0.045 0.000 0.756 15 E HN 0.437 nan 8.360 nan 0.000 0.459 16 A N 0.700 123.499 122.820 -0.035 0.000 1.908 16 A HA -0.282 4.038 4.320 0.000 0.000 0.218 16 A C 2.261 179.839 177.584 -0.010 0.000 1.181 16 A CA 1.913 53.937 52.037 -0.021 0.000 0.627 16 A CB -0.811 18.176 19.000 -0.021 0.000 0.818 16 A HN 0.463 nan 8.150 nan 0.000 0.445 17 Q N -0.595 119.198 119.800 -0.011 0.000 2.061 17 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 17 Q C 2.377 178.376 176.000 -0.002 0.000 0.984 17 Q CA 1.862 57.663 55.803 -0.004 0.000 0.846 17 Q CB -0.190 28.545 28.738 -0.006 0.000 0.902 17 Q HN 0.680 nan 8.270 nan 0.000 0.421 18 R N -0.349 120.147 120.500 -0.007 0.000 2.081 18 R HA -0.130 4.210 4.340 0.000 0.000 0.235 18 R C 2.143 178.442 176.300 -0.002 0.000 1.131 18 R CA 1.483 57.580 56.100 -0.005 0.000 0.960 18 R CB -0.182 30.113 30.300 -0.008 0.000 0.856 18 R HN 0.220 nan 8.270 nan 0.000 0.436 19 V N 1.326 121.238 119.914 -0.004 0.000 2.295 19 V HA -0.302 3.818 4.120 0.000 0.000 0.246 19 V C 2.528 178.626 176.094 0.006 0.000 1.049 19 V CA 1.674 63.973 62.300 -0.001 0.000 1.024 19 V CB -0.354 31.466 31.823 -0.005 0.000 0.648 19 V HN 0.344 nan 8.190 nan 0.000 0.447 20 M N 0.048 119.654 119.600 0.010 0.000 2.080 20 M HA -0.147 4.333 4.480 0.000 0.000 0.260 20 M C 2.446 178.754 176.300 0.014 0.000 1.068 20 M CA 2.328 57.638 55.300 0.018 0.000 1.109 20 M CB -1.783 30.831 32.600 0.023 0.000 1.342 20 M HN 0.390 nan 8.290 nan 0.000 0.405 21 A N 0.322 123.147 122.820 0.009 0.000 1.908 21 A HA -0.030 4.291 4.320 0.000 0.000 0.218 21 A C 2.477 180.063 177.584 0.005 0.000 1.181 21 A CA 2.397 54.438 52.037 0.007 0.000 0.627 21 A CB -0.968 18.035 19.000 0.004 0.000 0.818 21 A HN 0.506 nan 8.150 nan 0.000 0.445 22 A N -0.728 122.094 122.820 0.003 0.000 1.930 22 A HA -0.067 4.253 4.320 0.000 0.000 0.217 22 A C 2.254 179.839 177.584 0.001 0.000 1.175 22 A CA 1.686 53.723 52.037 0.001 0.000 0.627 22 A CB -0.503 18.497 19.000 -0.000 0.000 0.815 22 A HN 0.530 nan 8.150 nan 0.000 0.443 23 M N -1.227 118.376 119.600 0.004 0.000 2.175 23 M HA -0.097 4.383 4.480 0.000 0.000 0.264 23 M C 2.174 178.475 176.300 0.003 0.000 1.063 23 M CA 1.272 56.575 55.300 0.004 0.000 1.119 23 M CB -0.430 32.177 32.600 0.012 0.000 1.377 23 M HN 0.456 nan 8.290 nan 0.000 0.415 24 L N 0.761 121.988 121.223 0.007 0.000 2.131 24 L HA -0.075 4.265 4.340 0.000 0.000 0.210 24 L C 2.298 179.169 176.870 0.002 0.000 1.092 24 L CA 1.865 56.709 54.840 0.007 0.000 0.759 24 L CB -0.588 41.477 42.059 0.010 0.000 0.903 24 L HN 0.191 nan 8.230 nan 0.000 0.435 25 A N -1.886 120.934 122.820 -0.000 0.000 2.218 25 A HA 0.003 4.324 4.320 0.000 0.000 0.209 25 A C 0.810 178.390 177.584 -0.006 0.000 1.168 25 A CA 0.335 52.371 52.037 -0.002 0.000 0.804 25 A CB -0.500 18.499 19.000 -0.002 0.000 0.834 25 A HN 0.423 nan 8.150 nan 0.000 0.482 26 D N 0.511 120.906 120.400 -0.008 0.000 2.479 26 D HA 0.185 4.826 4.640 0.000 0.000 0.218 26 D C 0.734 177.024 176.300 -0.017 0.000 1.131 26 D CA -0.140 53.852 54.000 -0.013 0.000 0.916 26 D CB 0.400 41.191 40.800 -0.015 0.000 1.022 26 D HN 0.413 nan 8.370 nan 0.000 0.515 27 E N 2.236 122.427 120.200 -0.016 0.000 2.118 27 E HA -0.226 4.124 4.350 0.000 0.000 0.195 27 E C 1.725 178.311 176.600 -0.024 0.000 0.992 27 E CA 0.698 57.088 56.400 -0.017 0.000 0.804 27 E CB 0.301 29.992 29.700 -0.015 0.000 0.741 27 E HN 0.406 nan 8.360 nan 0.000 0.458 28 R N 1.055 121.539 120.500 -0.027 0.000 2.075 28 R HA -0.114 4.226 4.340 0.000 0.000 0.232 28 R C 2.479 178.752 176.300 -0.045 0.000 1.126 28 R CA 0.846 56.925 56.100 -0.035 0.000 0.963 28 R CB -0.255 30.024 30.300 -0.034 0.000 0.858 28 R HN 0.193 nan 8.270 nan 0.000 0.435 29 L N 0.757 121.953 121.223 -0.044 0.000 2.017 29 L HA -0.167 4.173 4.340 0.000 0.000 0.208 29 L C 2.026 178.862 176.870 -0.056 0.000 1.073 29 L CA 1.417 56.223 54.840 -0.058 0.000 0.745 29 L CB -0.194 41.837 42.059 -0.047 0.000 0.894 29 L HN 0.280 nan 8.230 nan 0.000 0.432 30 L N -0.169 121.032 121.223 -0.037 0.000 2.046 30 L HA -0.194 4.146 4.340 0.000 0.000 0.208 30 L C 2.847 179.697 176.870 -0.034 0.000 1.077 30 L CA 1.173 55.995 54.840 -0.030 0.000 0.747 30 L CB -0.992 41.057 42.059 -0.018 0.000 0.896 30 L HN 0.363 nan 8.230 nan 0.000 0.432 31 A N -0.376 122.422 122.820 -0.036 0.000 1.930 31 A HA -0.158 4.163 4.320 0.000 0.000 0.217 31 A C 2.364 179.920 177.584 -0.047 0.000 1.175 31 A CA 2.132 54.148 52.037 -0.035 0.000 0.627 31 A CB -0.788 18.192 19.000 -0.032 0.000 0.815 31 A HN 0.397 nan 8.150 nan 0.000 0.443 32 T N -0.419 114.096 114.554 -0.064 0.000 2.857 32 T HA -0.077 4.273 4.350 0.000 0.000 0.266 32 T C 1.855 176.498 174.700 -0.096 0.000 1.048 32 T CA 1.356 63.404 62.100 -0.087 0.000 1.139 32 T CB -0.341 68.459 68.868 -0.113 0.000 0.874 32 T HN 0.151 nan 8.240 nan 0.000 0.455 33 V N 1.725 121.585 119.914 -0.090 0.000 2.332 33 V HA -0.182 3.938 4.120 0.000 0.000 0.248 33 V C 2.712 178.782 176.094 -0.039 0.000 1.055 33 V CA 1.626 63.880 62.300 -0.077 0.000 1.038 33 V CB -0.599 31.194 31.823 -0.050 0.000 0.651 33 V HN 0.371 nan 8.190 nan 0.000 0.450 34 R N 0.303 120.784 120.500 -0.031 0.000 2.081 34 R HA -0.188 4.152 4.340 0.000 0.000 0.235 34 R C 2.382 178.671 176.300 -0.018 0.000 1.131 34 R CA 1.788 57.877 56.100 -0.017 0.000 0.960 34 R CB -0.183 30.108 30.300 -0.016 0.000 0.856 34 R HN 0.486 nan 8.270 nan 0.000 0.436 35 K N -0.202 120.180 120.400 -0.031 0.000 2.097 35 K HA -0.070 4.250 4.320 0.000 0.000 0.205 35 K C 2.050 178.634 176.600 -0.026 0.000 1.050 35 K CA 1.274 57.543 56.287 -0.030 0.000 0.938 35 K CB 0.006 32.480 32.500 -0.043 0.000 0.718 35 K HN 0.032 nan 8.250 nan 0.000 0.442 36 V N 1.432 121.325 119.914 -0.034 0.000 2.295 36 V HA -0.270 3.850 4.120 0.000 0.000 0.246 36 V C 2.369 178.479 176.094 0.027 0.000 1.049 36 V CA 2.082 64.373 62.300 -0.015 0.000 1.024 36 V CB -0.682 31.120 31.823 -0.035 0.000 0.648 36 V HN 0.358 nan 8.190 nan 0.000 0.447 37 A N -0.030 122.808 122.820 0.029 0.000 1.883 37 A HA -0.284 4.036 4.320 0.000 0.000 0.217 37 A C 1.986 179.589 177.584 0.032 0.000 1.186 37 A CA 2.197 54.260 52.037 0.044 0.000 0.624 37 A CB -0.729 18.288 19.000 0.028 0.000 0.822 37 A HN 0.547 nan 8.150 nan 0.000 0.444 38 D N -0.012 120.396 120.400 0.015 0.000 2.149 38 D HA -0.064 4.576 4.640 0.000 0.000 0.198 38 D C 2.211 178.517 176.300 0.011 0.000 0.990 38 D CA 1.532 55.537 54.000 0.009 0.000 0.839 38 D CB -0.449 40.351 40.800 -0.000 0.000 0.948 38 D HN 0.441 nan 8.370 nan 0.000 0.460 39 A N 0.200 123.027 122.820 0.011 0.000 1.902 39 A HA -0.180 4.140 4.320 0.000 0.000 0.217 39 A C 2.521 180.121 177.584 0.026 0.000 1.181 39 A CA 1.280 53.324 52.037 0.011 0.000 0.623 39 A CB -0.879 18.122 19.000 0.002 0.000 0.818 39 A HN 0.353 nan 8.150 nan 0.000 0.443 40 C N -0.833 118.498 119.300 0.051 0.000 2.446 40 C HA -0.018 4.442 4.460 0.000 0.000 0.277 40 C C 2.555 177.589 174.990 0.073 0.000 1.275 40 C CA 0.814 59.885 59.018 0.088 0.000 1.727 40 C CB -1.328 26.516 27.740 0.174 0.000 2.010 40 C HN 0.630 nan 8.230 nan 0.000 0.486 41 I N 1.581 122.177 120.570 0.044 0.000 2.179 41 I HA -0.231 3.939 4.170 0.000 0.000 0.242 41 I C 2.770 178.886 176.117 -0.001 0.000 1.088 41 I CA 1.763 63.068 61.300 0.008 0.000 1.357 41 I CB -0.552 37.444 38.000 -0.006 0.000 1.051 41 I HN 0.279 nan 8.210 nan 0.000 0.409 42 A N -0.414 122.409 122.820 0.004 0.000 1.902 42 A HA -0.250 4.070 4.320 0.000 0.000 0.217 42 A C 2.485 180.070 177.584 0.002 0.000 1.181 42 A CA 2.258 54.294 52.037 -0.001 0.000 0.623 42 A CB -0.890 18.109 19.000 -0.001 0.000 0.818 42 A HN 0.409 nan 8.150 nan 0.000 0.443 43 S N -0.396 115.310 115.700 0.011 0.000 2.356 43 S HA -0.131 4.339 4.470 0.000 0.000 0.223 43 S C 1.909 176.518 174.600 0.015 0.000 1.032 43 S CA 1.525 59.733 58.200 0.013 0.000 1.005 43 S CB -0.513 62.698 63.200 0.018 0.000 0.867 43 S HN 0.478 nan 8.310 nan 0.000 0.449 44 I N 1.618 122.202 120.570 0.024 0.000 2.286 44 I HA -0.141 4.029 4.170 0.000 0.000 0.248 44 I C 2.745 178.859 176.117 -0.004 0.000 1.115 44 I CA 1.040 62.353 61.300 0.021 0.000 1.392 44 I CB -0.473 37.547 38.000 0.034 0.000 1.065 44 I HN 0.383 nan 8.210 nan 0.000 0.418 45 A N 0.951 123.761 122.820 -0.017 0.000 1.972 45 A HA -0.230 4.090 4.320 0.000 0.000 0.219 45 A C 1.957 179.534 177.584 -0.012 0.000 1.169 45 A CA 1.755 53.777 52.037 -0.025 0.000 0.635 45 A CB -0.554 18.429 19.000 -0.028 0.000 0.810 45 A HN 0.629 nan 8.150 nan 0.000 0.446 46 Q N -1.752 118.046 119.800 -0.004 0.000 2.217 46 Q HA 0.473 4.813 4.340 0.000 0.000 0.226 46 Q C 0.689 176.691 176.000 0.004 0.000 0.875 46 Q CA 0.540 56.343 55.803 -0.001 0.000 0.974 46 Q CB -0.475 28.262 28.738 -0.001 0.000 1.079 46 Q HN 0.900 nan 8.270 nan 0.000 0.463 47 G N -1.343 107.461 108.800 0.007 0.000 2.141 47 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 47 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 47 G C 0.355 175.264 174.900 0.015 0.000 0.982 47 G CA -0.287 44.820 45.100 0.012 0.000 0.662 47 G HN 0.843 nan 8.290 nan 0.000 0.527 48 G N -0.401 108.408 108.800 0.015 0.000 2.525 48 G HA2 0.773 4.733 3.960 0.000 0.000 0.287 48 G HA3 0.773 4.733 3.960 0.000 0.000 0.287 48 G C 0.012 174.925 174.900 0.022 0.000 1.350 48 G CA 0.052 45.161 45.100 0.014 0.000 1.039 48 G HN 1.104 nan 8.290 nan 0.000 0.513 49 K N -2.419 117.989 120.400 0.013 0.000 2.509 49 K HA 0.656 4.976 4.320 0.000 0.000 0.266 49 K C -1.828 174.760 176.600 -0.020 0.000 0.987 49 K CA -0.904 55.389 56.287 0.009 0.000 0.868 49 K CB 2.124 34.626 32.500 0.002 0.000 1.421 49 K HN 0.243 nan 8.250 nan 0.000 0.444 50 V N 2.518 122.395 119.914 -0.062 0.000 2.370 50 V HA 0.361 4.481 4.120 0.000 0.000 0.283 50 V C -0.415 175.584 176.094 -0.159 0.000 1.023 50 V CA -0.810 61.411 62.300 -0.132 0.000 0.857 50 V CB 1.013 32.677 31.823 -0.265 0.000 0.985 50 V HN 0.549 nan 8.190 nan 0.000 0.443 51 L N 5.988 127.135 121.223 -0.126 0.000 2.325 51 L HA 0.678 5.018 4.340 0.000 0.000 0.278 51 L C -0.941 175.833 176.870 -0.160 0.000 1.023 51 L CA -0.639 54.125 54.840 -0.127 0.000 0.811 51 L CB 1.689 43.693 42.059 -0.091 0.000 1.249 51 L HN 0.410 nan 8.230 nan 0.000 0.431 52 L N 2.447 123.568 121.223 -0.171 0.000 2.381 52 L HA 0.890 5.230 4.340 0.000 0.000 0.268 52 L C -0.367 176.348 176.870 -0.258 0.000 0.997 52 L CA -0.238 54.496 54.840 -0.177 0.000 0.818 52 L CB 2.040 44.026 42.059 -0.122 0.000 1.310 52 L HN 0.691 nan 8.230 nan 0.000 0.416 53 A N 1.054 123.665 122.820 -0.347 0.000 2.486 53 A HA 1.001 5.321 4.320 0.000 0.000 0.300 53 A C -0.534 176.739 177.584 -0.519 0.000 1.048 53 A CA -0.021 51.558 52.037 -0.763 0.000 0.696 53 A CB 1.898 20.118 19.000 -1.300 0.000 1.278 53 A HN 0.873 nan 8.150 nan 0.000 0.405 54 G N 0.854 109.334 108.800 -0.532 0.000 2.547 54 G HA2 0.508 4.468 3.960 0.000 0.000 0.291 54 G HA3 0.508 4.468 3.960 0.000 0.000 0.291 54 G C -1.858 173.089 174.900 0.079 0.000 1.471 54 G CA -0.808 44.209 45.100 -0.139 0.000 0.798 54 G HN 0.662 nan 8.290 nan 0.000 0.504 55 N N -0.037 118.762 118.700 0.165 0.000 2.417 55 N HA 0.600 5.340 4.740 0.000 0.000 0.300 55 N C 0.963 176.546 175.510 0.121 0.000 1.102 55 N CA 0.613 53.794 53.050 0.219 0.000 0.886 55 N CB 2.032 40.673 38.487 0.255 0.000 1.203 55 N HN 1.420 nan 8.380 nan 0.000 0.496 56 G N 1.709 110.574 108.800 0.108 0.000 2.596 56 G HA2 -0.382 3.578 3.960 0.000 0.000 0.304 56 G HA3 -0.382 3.578 3.960 0.000 0.000 0.304 56 G C 1.032 175.949 174.900 0.029 0.000 1.189 56 G CA 0.482 45.619 45.100 0.063 0.000 0.986 56 G HN 0.692 nan 8.290 nan 0.000 0.548 57 G N -0.523 108.287 108.800 0.018 0.000 2.450 57 G HA2 0.056 4.016 3.960 0.000 0.000 0.220 57 G HA3 0.056 4.016 3.960 0.000 0.000 0.220 57 G C 2.052 176.916 174.900 -0.060 0.000 1.130 57 G CA 2.169 47.264 45.100 -0.010 0.000 0.760 57 G HN 1.205 nan 8.290 nan 0.000 0.557 58 S N 0.707 116.373 115.700 -0.057 0.000 2.461 58 S HA 0.184 4.654 4.470 0.000 0.000 0.228 58 S C 2.668 177.130 174.600 -0.229 0.000 1.005 58 S CA 0.745 58.835 58.200 -0.182 0.000 0.942 58 S CB -0.054 63.119 63.200 -0.044 0.000 0.776 58 S HN 0.570 nan 8.310 nan 0.000 0.514 59 A N 1.798 124.571 122.820 -0.079 0.000 1.930 59 A HA 0.144 4.464 4.320 0.000 0.000 0.217 59 A C 2.341 179.877 177.584 -0.080 0.000 1.175 59 A CA 1.541 53.550 52.037 -0.046 0.000 0.627 59 A CB -0.986 18.048 19.000 0.057 0.000 0.815 59 A HN 0.499 nan 8.150 nan 0.000 0.443 60 A N -0.235 122.543 122.820 -0.069 0.000 1.902 60 A HA -0.201 4.119 4.320 0.000 0.000 0.217 60 A C 1.891 179.422 177.584 -0.088 0.000 1.181 60 A CA 1.725 53.733 52.037 -0.048 0.000 0.623 60 A CB -0.658 18.332 19.000 -0.015 0.000 0.818 60 A HN 0.503 nan 8.150 nan 0.000 0.443 61 D N 0.007 120.270 120.400 -0.228 0.000 2.126 61 D HA -0.200 4.440 4.640 0.000 0.000 0.190 61 D C 2.284 178.342 176.300 -0.404 0.000 1.001 61 D CA 1.819 55.565 54.000 -0.424 0.000 0.841 61 D CB -0.223 40.040 40.800 -0.895 0.000 0.949 61 D HN 0.400 nan 8.370 nan 0.000 0.446 62 A N 1.175 123.737 122.820 -0.431 0.000 1.883 62 A HA -0.260 4.060 4.320 0.000 0.000 0.217 62 A C 2.144 179.664 177.584 -0.107 0.000 1.186 62 A CA 2.455 54.346 52.037 -0.243 0.000 0.624 62 A CB -0.801 18.084 19.000 -0.193 0.000 0.822 62 A HN 0.482 nan 8.150 nan 0.000 0.444 63 Q N -1.509 118.253 119.800 -0.064 0.000 2.187 63 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 63 Q C 1.882 177.913 176.000 0.053 0.000 0.957 63 Q CA 1.511 57.309 55.803 -0.009 0.000 0.857 63 Q CB -0.692 28.042 28.738 -0.007 0.000 0.929 63 Q HN 0.864 nan 8.270 nan 0.000 0.453 64 H N 0.627 119.669 119.070 -0.047 0.000 2.289 64 H HA -0.146 4.411 4.556 0.001 0.000 0.296 64 H C 1.774 177.137 175.328 0.058 0.000 1.091 64 H CA 2.028 58.078 56.048 0.004 0.000 1.274 64 H CB 0.200 29.944 29.762 -0.031 0.000 1.364 64 H HN 0.238 nan 8.280 nan 0.000 0.490 65 I N 0.878 121.585 120.570 0.228 0.000 2.252 65 I HA -0.172 3.998 4.170 0.000 0.000 0.245 65 I C 2.845 179.083 176.117 0.202 0.000 1.102 65 I CA 1.209 62.634 61.300 0.209 0.000 1.385 65 I CB -1.755 36.278 38.000 0.056 0.000 1.064 65 I HN 0.441 nan 8.210 nan 0.000 0.414 66 A N 1.157 124.007 122.820 0.051 0.000 1.917 66 A HA -0.156 4.164 4.320 0.000 0.000 0.219 66 A C 2.503 180.170 177.584 0.139 0.000 1.182 66 A CA 2.042 54.091 52.037 0.021 0.000 0.633 66 A CB -1.370 17.612 19.000 -0.029 0.000 0.819 66 A HN 0.440 nan 8.150 nan 0.000 0.448 67 G N -0.882 107.998 108.800 0.133 0.000 2.422 67 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 67 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 67 G C 1.410 176.414 174.900 0.174 0.000 1.140 67 G CA 0.964 46.136 45.100 0.119 0.000 0.775 67 G HN 0.662 nan 8.290 nan 0.000 0.545 68 E N -0.705 119.660 120.200 0.274 0.000 2.299 68 E HA 0.073 4.424 4.350 0.000 0.000 0.193 68 E C 1.912 178.662 176.600 0.250 0.000 0.998 68 E CA -0.002 56.580 56.400 0.303 0.000 0.851 68 E CB -0.053 29.920 29.700 0.454 0.000 0.795 68 E HN 0.445 nan 8.360 nan 0.000 0.492 69 F N -0.032 119.967 119.950 0.082 0.000 2.098 69 F HA -0.157 4.371 4.527 0.000 0.000 0.294 69 F C 2.177 178.011 175.800 0.057 0.000 1.107 69 F CA 0.814 58.851 58.000 0.061 0.000 1.234 69 F CB -0.428 38.598 39.000 0.045 0.000 1.002 69 F HN -0.126 nan 8.300 nan 0.000 0.472 70 V N -1.902 118.158 119.914 0.243 0.000 2.488 70 V HA -0.157 3.963 4.120 0.000 0.000 0.246 70 V C 2.101 178.239 176.094 0.074 0.000 1.046 70 V CA 1.656 64.039 62.300 0.139 0.000 1.053 70 V CB -0.305 31.581 31.823 0.105 0.000 0.679 70 V HN 0.294 nan 8.190 nan 0.000 0.458 71 S N -0.195 115.546 115.700 0.068 0.000 2.477 71 S HA 0.270 4.740 4.470 0.000 0.000 0.162 71 S C 0.675 175.273 174.600 -0.003 0.000 0.909 71 S CA 0.063 58.277 58.200 0.023 0.000 1.147 71 S CB 0.206 63.421 63.200 0.024 0.000 0.740 71 S HN 0.690 nan 8.310 nan 0.000 0.478 72 R N -1.587 118.921 120.500 0.013 0.000 2.734 72 R HA 0.515 4.855 4.340 0.000 0.000 0.271 72 R C -0.415 175.925 176.300 0.067 0.000 1.021 72 R CA -0.700 55.385 56.100 -0.025 0.000 0.893 72 R CB 0.576 30.829 30.300 -0.077 0.000 1.244 72 R HN 0.443 nan 8.270 nan 0.000 0.464 73 F N 0.442 120.307 119.950 -0.142 0.000 2.444 73 F HA 0.524 5.051 4.527 -0.000 0.000 0.263 73 F C 1.289 177.045 175.800 -0.074 0.000 0.912 73 F CA 0.990 58.937 58.000 -0.088 0.000 1.122 73 F CB 0.268 39.212 39.000 -0.094 0.000 1.246 73 F HN 0.666 nan 8.300 nan 0.000 0.752 74 A N -0.834 121.884 122.820 -0.169 0.000 2.259 74 A HA 0.431 4.751 4.320 0.000 0.000 0.213 74 A C -0.443 177.219 177.584 0.130 0.000 1.209 74 A CA 0.349 52.308 52.037 -0.131 0.000 0.910 74 A CB -0.441 18.610 19.000 0.084 0.000 0.946 74 A HN 0.469 nan 8.150 nan 0.000 0.497 75 F N -2.917 117.032 119.950 -0.001 0.000 2.741 75 F HA 0.634 5.161 4.527 0.001 0.000 0.313 75 F C -1.335 174.450 175.800 -0.025 0.000 1.153 75 F CA -1.642 56.352 58.000 -0.011 0.000 0.931 75 F CB 0.362 39.370 39.000 0.012 0.000 1.335 75 F HN -0.157 nan 8.300 nan 0.000 0.460 76 D N 1.337 121.844 120.400 0.179 0.000 2.348 76 D HA 0.516 5.156 4.640 0.000 0.000 0.253 76 D C -0.538 175.761 176.300 -0.001 0.000 1.161 76 D CA 0.322 54.338 54.000 0.027 0.000 0.876 76 D CB 0.546 41.369 40.800 0.039 0.000 1.160 76 D HN 0.790 nan 8.370 nan 0.000 0.459 77 R N 1.528 121.895 120.500 -0.221 0.000 2.741 77 R HA 0.613 4.953 4.340 0.000 0.000 0.274 77 R C -2.878 173.093 176.300 -0.548 0.000 1.029 77 R CA -1.381 54.450 56.100 -0.447 0.000 0.880 77 R CB -1.162 28.725 30.300 -0.688 0.000 1.264 77 R HN 0.125 nan 8.270 nan 0.000 0.465 78 P HA 0.272 nan 4.420 nan 0.000 0.272 78 P C -0.110 177.006 177.300 -0.306 0.000 1.240 78 P CA -0.144 62.692 63.100 -0.440 0.000 0.791 78 P CB 0.398 31.913 31.700 -0.307 0.000 0.978 79 G N 0.728 109.482 108.800 -0.077 0.000 2.491 79 G HA2 0.384 4.344 3.960 0.000 0.000 0.242 79 G HA3 0.384 4.344 3.960 0.000 0.000 0.242 79 G C -0.645 174.352 174.900 0.161 0.000 1.266 79 G CA -0.454 44.666 45.100 0.034 0.000 0.844 79 G HN 0.362 nan 8.290 nan 0.000 0.571 80 L N 2.286 123.634 121.223 0.208 0.000 2.344 80 L HA 0.386 4.726 4.340 0.000 0.000 0.272 80 L C -1.785 175.233 176.870 0.246 0.000 1.035 80 L CA -2.041 52.957 54.840 0.264 0.000 0.807 80 L CB 2.478 44.700 42.059 0.271 0.000 1.237 80 L HN 0.351 nan 8.230 nan 0.000 0.442 81 P HA 0.242 nan 4.420 nan 0.000 0.273 81 P C -1.241 176.116 177.300 0.096 0.000 1.428 81 P CA -0.041 63.136 63.100 0.128 0.000 0.995 81 P CB 0.760 32.514 31.700 0.089 0.000 1.286 82 A N 3.284 126.135 122.820 0.053 0.000 2.414 82 A HA 0.701 5.021 4.320 0.000 0.000 0.306 82 A C -1.083 176.461 177.584 -0.067 0.000 1.054 82 A CA -0.678 51.296 52.037 -0.104 0.000 0.724 82 A CB 1.815 20.628 19.000 -0.312 0.000 1.267 82 A HN 0.231 nan 8.150 nan 0.000 0.418 83 V N 1.445 121.303 119.914 -0.094 0.000 2.524 83 V HA 0.629 4.750 4.120 0.000 0.000 0.297 83 V C 0.417 176.464 176.094 -0.080 0.000 1.035 83 V CA -0.448 61.816 62.300 -0.059 0.000 0.867 83 V CB 1.386 33.188 31.823 -0.035 0.000 1.004 83 V HN 1.349 nan 8.190 nan 0.000 0.426 84 A N 5.068 127.850 122.820 -0.063 0.000 2.409 84 A HA 0.631 4.951 4.320 0.000 0.000 0.267 84 A C 0.533 178.098 177.584 -0.031 0.000 1.127 84 A CA -0.250 51.747 52.037 -0.067 0.000 0.795 84 A CB 0.206 19.173 19.000 -0.054 0.000 1.061 84 A HN 0.925 nan 8.150 nan 0.000 0.502 85 L N 2.679 123.878 121.223 -0.040 0.000 2.672 85 L HA 0.073 4.413 4.340 0.000 0.000 0.236 85 L C 1.279 178.264 176.870 0.191 0.000 1.186 85 L CA 0.746 55.619 54.840 0.056 0.000 0.977 85 L CB -0.580 41.515 42.059 0.059 0.000 1.203 85 L HN 0.938 nan 8.230 nan 0.000 0.448 86 T N -6.338 108.288 114.554 0.120 0.000 3.200 86 T HA 0.069 4.419 4.350 0.000 0.000 0.284 86 T C 1.227 175.987 174.700 0.100 0.000 1.009 86 T CA 0.362 62.572 62.100 0.184 0.000 0.907 86 T CB 0.183 69.116 68.868 0.108 0.000 1.120 86 T HN 0.279 nan 8.240 nan 0.000 0.534 87 T N -2.650 111.943 114.554 0.066 0.000 2.987 87 T HA 0.187 4.537 4.350 0.000 0.000 0.248 87 T C 0.456 175.175 174.700 0.033 0.000 0.997 87 T CA 0.032 62.156 62.100 0.039 0.000 1.013 87 T CB -0.069 68.813 68.868 0.023 0.000 1.077 87 T HN 0.225 nan 8.240 nan 0.000 0.483 88 D N 3.238 123.658 120.400 0.033 0.000 2.352 88 D HA 0.155 4.795 4.640 0.000 0.000 0.245 88 D C 1.451 177.765 176.300 0.023 0.000 1.224 88 D CA 0.252 54.266 54.000 0.024 0.000 0.879 88 D CB 1.630 42.443 40.800 0.021 0.000 1.057 88 D HN 0.426 nan 8.370 nan 0.000 0.491 89 T N 0.252 114.819 114.554 0.021 0.000 2.995 89 T HA -0.079 4.271 4.350 0.000 0.000 0.269 89 T C 1.795 176.504 174.700 0.015 0.000 1.091 89 T CA 0.628 62.739 62.100 0.020 0.000 1.128 89 T CB 0.105 68.985 68.868 0.019 0.000 0.891 89 T HN 0.149 nan 8.240 nan 0.000 0.492 90 S N 1.231 116.939 115.700 0.013 0.000 2.355 90 S HA 0.144 4.614 4.470 0.000 0.000 0.222 90 S C 1.905 176.513 174.600 0.013 0.000 1.031 90 S CA 0.923 59.130 58.200 0.012 0.000 0.993 90 S CB -0.402 62.805 63.200 0.011 0.000 0.859 90 S HN 0.491 nan 8.310 nan 0.000 0.453 91 I N 1.497 122.076 120.570 0.014 0.000 2.179 91 I HA -0.207 3.963 4.170 0.000 0.000 0.242 91 I C 2.064 178.181 176.117 0.000 0.000 1.088 91 I CA 1.171 62.478 61.300 0.012 0.000 1.357 91 I CB -0.414 37.593 38.000 0.012 0.000 1.051 91 I HN 0.242 nan 8.210 nan 0.000 0.409 92 L N 0.213 121.433 121.223 -0.005 0.000 2.017 92 L HA -0.217 4.123 4.340 0.000 0.000 0.208 92 L C 2.812 179.678 176.870 -0.007 0.000 1.073 92 L CA 2.136 56.958 54.840 -0.030 0.000 0.745 92 L CB -1.151 40.902 42.059 -0.010 0.000 0.894 92 L HN 0.439 nan 8.230 nan 0.000 0.432 93 T N -2.975 111.587 114.554 0.012 0.000 2.942 93 T HA 0.026 4.376 4.350 0.000 0.000 0.265 93 T C 1.942 176.650 174.700 0.013 0.000 1.062 93 T CA 0.692 62.804 62.100 0.019 0.000 1.139 93 T CB -0.209 68.668 68.868 0.015 0.000 0.883 93 T HN 0.281 nan 8.240 nan 0.000 0.468 94 A N 1.876 124.704 122.820 0.013 0.000 1.877 94 A HA 0.115 4.436 4.320 0.000 0.000 0.216 94 A C 2.374 179.980 177.584 0.035 0.000 1.186 94 A CA 1.392 53.438 52.037 0.015 0.000 0.620 94 A CB -0.852 18.165 19.000 0.028 0.000 0.822 94 A HN 0.566 nan 8.150 nan 0.000 0.443 95 I N -0.388 120.217 120.570 0.059 0.000 2.179 95 I HA -0.185 3.985 4.170 0.000 0.000 0.242 95 I C 2.734 178.896 176.117 0.075 0.000 1.088 95 I CA 1.108 62.480 61.300 0.119 0.000 1.357 95 I CB -0.730 37.287 38.000 0.030 0.000 1.051 95 I HN 0.404 nan 8.210 nan 0.000 0.409 96 G N 0.697 109.515 108.800 0.031 0.000 2.446 96 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 96 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 96 G C 1.439 176.368 174.900 0.049 0.000 1.168 96 G CA 1.226 46.371 45.100 0.074 0.000 0.771 96 G HN 0.307 nan 8.290 nan 0.000 0.551 97 N N 0.462 119.170 118.700 0.013 0.000 2.216 97 N HA -0.036 4.704 4.740 0.000 0.000 0.183 97 N C 1.553 177.015 175.510 -0.080 0.000 1.017 97 N CA 1.350 54.386 53.050 -0.023 0.000 0.861 97 N CB -0.023 38.447 38.487 -0.027 0.000 0.986 97 N HN 0.175 nan 8.380 nan 0.000 0.428 98 D N -1.632 118.686 120.400 -0.137 0.000 2.262 98 D HA 0.015 4.655 4.640 0.000 0.000 0.212 98 D C 0.731 176.723 176.300 -0.513 0.000 0.964 98 D CA 0.948 54.725 54.000 -0.373 0.000 0.875 98 D CB -0.003 40.462 40.800 -0.558 0.000 0.996 98 D HN 0.378 nan 8.370 nan 0.000 0.497 99 Y N -0.241 120.048 120.300 -0.018 0.000 2.432 99 Y HA 0.434 4.984 4.550 -0.000 0.000 0.252 99 Y C 1.054 176.943 175.900 -0.018 0.000 1.097 99 Y CA 0.172 58.259 58.100 -0.022 0.000 1.250 99 Y CB 1.272 39.711 38.460 -0.035 0.000 1.245 99 Y HN -0.053 nan 8.280 nan 0.000 0.522 100 G N -0.428 108.434 108.800 0.104 0.000 2.697 100 G HA2 -0.277 3.683 3.960 0.000 0.000 0.686 100 G HA3 -0.277 3.683 3.960 0.000 0.000 0.686 100 G C -0.283 174.665 174.900 0.079 0.000 1.179 100 G CA -0.435 44.718 45.100 0.087 0.000 0.765 100 G HN 0.089 nan 8.290 nan 0.000 0.649 101 Y N 0.226 120.509 120.300 -0.028 0.000 2.333 101 Y HA -0.058 4.491 4.550 -0.002 0.000 0.290 101 Y C 2.603 178.454 175.900 -0.082 0.000 1.144 101 Y CA 2.593 60.654 58.100 -0.067 0.000 1.228 101 Y CB 0.184 38.609 38.460 -0.058 0.000 0.985 101 Y HN 0.800 nan 8.280 nan 0.000 0.542 102 E N -0.141 120.050 120.200 -0.015 0.000 2.265 102 E HA -0.176 4.174 4.350 0.000 0.000 0.196 102 E C 1.255 177.772 176.600 -0.139 0.000 0.996 102 E CA 0.911 57.274 56.400 -0.061 0.000 0.832 102 E CB 0.107 29.816 29.700 0.015 0.000 0.756 102 E HN 0.251 nan 8.360 nan 0.000 0.491 103 K N 0.335 120.648 120.400 -0.145 0.000 2.404 103 K HA 0.014 4.334 4.320 0.000 0.000 0.194 103 K C 1.687 178.143 176.600 -0.241 0.000 1.023 103 K CA -0.112 56.089 56.287 -0.143 0.000 1.094 103 K CB 0.156 32.611 32.500 -0.076 0.000 0.841 103 K HN 0.155 nan 8.250 nan 0.000 0.523 104 L N 0.282 121.231 121.223 -0.457 0.000 2.021 104 L HA -0.204 4.136 4.340 0.000 0.000 0.215 104 L C 1.514 178.053 176.870 -0.552 0.000 1.074 104 L CA 2.022 56.462 54.840 -0.667 0.000 0.760 104 L CB -0.231 41.060 42.059 -1.280 0.000 0.889 104 L HN 0.030 nan 8.230 nan 0.000 0.433 105 F N -1.942 117.891 119.950 -0.195 0.000 2.453 105 F HA 0.082 4.609 4.527 0.000 0.000 0.284 105 F C 2.676 178.389 175.800 -0.144 0.000 1.065 105 F CA 0.684 58.586 58.000 -0.164 0.000 1.411 105 F CB -1.322 37.566 39.000 -0.187 0.000 1.131 105 F HN 0.122 nan 8.300 nan 0.000 0.582 106 S N 0.863 116.576 115.700 0.022 0.000 2.387 106 S HA -0.286 4.184 4.470 0.000 0.000 0.230 106 S C 2.179 176.745 174.600 -0.055 0.000 1.035 106 S CA 1.489 59.674 58.200 -0.026 0.000 1.014 106 S CB -0.767 62.408 63.200 -0.042 0.000 0.836 106 S HN 0.411 nan 8.310 nan 0.000 0.466 107 R N 1.058 121.503 120.500 -0.092 0.000 2.092 107 R HA -0.024 4.316 4.340 0.000 0.000 0.231 107 R C 2.637 178.892 176.300 -0.075 0.000 1.119 107 R CA 1.481 57.507 56.100 -0.123 0.000 0.970 107 R CB -0.280 29.906 30.300 -0.191 0.000 0.864 107 R HN 0.601 nan 8.270 nan 0.000 0.440 108 Q N -0.402 119.376 119.800 -0.037 0.000 2.119 108 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 108 Q C 2.133 178.126 176.000 -0.012 0.000 0.972 108 Q CA 1.528 57.325 55.803 -0.010 0.000 0.847 108 Q CB 0.139 28.896 28.738 0.033 0.000 0.903 108 Q HN 0.200 nan 8.270 nan 0.000 0.433 109 V N 1.326 121.233 119.914 -0.012 0.000 2.343 109 V HA -0.285 3.835 4.120 0.000 0.000 0.247 109 V C 2.444 178.524 176.094 -0.025 0.000 1.051 109 V CA 1.910 64.198 62.300 -0.020 0.000 1.036 109 V CB -0.669 31.140 31.823 -0.024 0.000 0.654 109 V HN 0.443 nan 8.190 nan 0.000 0.451 110 Q N 0.408 120.187 119.800 -0.035 0.000 2.061 110 Q HA -0.241 4.100 4.340 0.000 0.000 0.204 110 Q C 2.214 178.193 176.000 -0.034 0.000 0.984 110 Q CA 2.515 58.294 55.803 -0.039 0.000 0.846 110 Q CB -0.289 28.413 28.738 -0.060 0.000 0.902 110 Q HN 0.598 nan 8.270 nan 0.000 0.421 111 A N 0.291 123.089 122.820 -0.036 0.000 1.897 111 A HA -0.045 4.275 4.320 0.000 0.000 0.215 111 A C 2.111 179.684 177.584 -0.017 0.000 1.181 111 A CA 1.207 53.227 52.037 -0.028 0.000 0.620 111 A CB -0.284 18.700 19.000 -0.027 0.000 0.821 111 A HN 0.409 nan 8.150 nan 0.000 0.443 112 L N -1.416 119.798 121.223 -0.016 0.000 2.537 112 L HA 0.229 4.569 4.340 0.000 0.000 0.224 112 L C 1.539 178.402 176.870 -0.012 0.000 1.065 112 L CA 0.046 54.879 54.840 -0.011 0.000 0.860 112 L CB -0.169 41.884 42.059 -0.010 0.000 1.086 112 L HN 0.389 nan 8.230 nan 0.000 0.482 113 G N 0.691 109.482 108.800 -0.014 0.000 2.441 113 G HA2 0.181 4.141 3.960 0.000 0.000 0.243 113 G HA3 0.181 4.141 3.960 0.000 0.000 0.243 113 G C -0.490 174.405 174.900 -0.009 0.000 1.281 113 G CA -0.168 44.924 45.100 -0.013 0.000 0.854 113 G HN 0.084 nan 8.290 nan 0.000 0.560 114 N N 0.150 118.846 118.700 -0.006 0.000 2.292 114 N HA 0.180 4.920 4.740 0.000 0.000 0.303 114 N C -0.269 175.239 175.510 -0.002 0.000 1.140 114 N CA -0.695 52.352 53.050 -0.003 0.000 0.788 114 N CB 2.202 40.688 38.487 -0.002 0.000 1.361 114 N HN 0.749 nan 8.380 nan 0.000 0.489 115 E N 0.115 120.314 120.200 -0.001 0.000 2.608 115 E HA 0.065 4.415 4.350 0.000 0.000 0.259 115 E C 0.754 177.354 176.600 0.000 0.000 0.951 115 E CA 1.082 57.481 56.400 -0.000 0.000 0.945 115 E CB -0.011 29.689 29.700 -0.001 0.000 0.916 115 E HN 0.802 nan 8.360 nan 0.000 0.477 116 G N 3.880 112.680 108.800 0.000 0.000 2.217 116 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 116 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 116 G C 0.000 174.902 174.900 0.002 0.000 0.990 116 G CA 0.185 45.286 45.100 0.001 0.000 0.627 116 G HN 0.661 nan 8.290 nan 0.000 0.522 117 D N -0.172 120.228 120.400 0.000 0.000 2.369 117 D HA 0.491 5.131 4.640 0.000 0.000 0.241 117 D C 0.649 176.948 176.300 -0.002 0.000 1.271 117 D CA 0.213 54.212 54.000 -0.002 0.000 0.942 117 D CB 1.315 42.111 40.800 -0.008 0.000 1.129 117 D HN 0.252 nan 8.370 nan 0.000 0.476 118 V N 1.168 121.076 119.914 -0.009 0.000 2.555 118 V HA 0.315 4.435 4.120 0.000 0.000 0.302 118 V C -0.411 175.671 176.094 -0.019 0.000 1.038 118 V CA -0.913 61.383 62.300 -0.006 0.000 0.887 118 V CB 1.789 33.608 31.823 -0.007 0.000 0.991 118 V HN 0.275 nan 8.190 nan 0.000 0.434 119 L N 6.249 127.479 121.223 0.012 0.000 2.287 119 L HA 0.636 4.976 4.340 0.000 0.000 0.287 119 L C -0.586 176.309 176.870 0.041 0.000 1.022 119 L CA 0.180 55.020 54.840 0.000 0.000 0.814 119 L CB 1.025 43.097 42.059 0.022 0.000 1.217 119 L HN 0.547 nan 8.230 nan 0.000 0.420 120 I N 5.237 125.771 120.570 -0.060 0.000 2.312 120 I HA 0.488 4.658 4.170 0.000 0.000 0.290 120 I C 0.585 176.582 176.117 -0.199 0.000 1.008 120 I CA -0.339 60.901 61.300 -0.100 0.000 1.226 120 I CB 1.334 39.191 38.000 -0.238 0.000 1.371 120 I HN 0.790 nan 8.210 nan 0.000 0.468 121 G N 5.917 114.679 108.800 -0.064 0.000 2.478 121 G HA2 0.569 4.530 3.960 0.000 0.000 0.317 121 G HA3 0.569 4.530 3.960 0.000 0.000 0.317 121 G C -1.373 173.473 174.900 -0.090 0.000 1.259 121 G CA -0.298 44.673 45.100 -0.216 0.000 0.933 121 G HN 0.396 nan 8.290 nan 0.000 0.478 122 Y N 1.089 121.322 120.300 -0.113 0.000 2.330 122 Y HA 0.630 5.181 4.550 0.001 0.000 0.336 122 Y C 0.666 176.599 175.900 0.056 0.000 1.036 122 Y CA -0.450 57.628 58.100 -0.037 0.000 1.125 122 Y CB 2.543 40.929 38.460 -0.123 0.000 1.194 122 Y HN 0.505 nan 8.280 nan 0.000 0.469 123 S N 0.902 116.781 115.700 0.299 0.000 2.652 123 S HA 0.158 4.628 4.470 0.000 0.000 0.273 123 S C 0.549 175.315 174.600 0.276 0.000 1.172 123 S CA -0.184 58.167 58.200 0.251 0.000 1.009 123 S CB 0.607 63.926 63.200 0.199 0.000 1.094 123 S HN 0.840 nan 8.310 nan 0.000 0.471 124 T N 1.556 116.254 114.554 0.240 0.000 2.857 124 T HA -0.086 4.264 4.350 0.000 0.000 0.266 124 T C 1.973 176.750 174.700 0.128 0.000 1.048 124 T CA 1.719 63.928 62.100 0.180 0.000 1.139 124 T CB -0.667 68.259 68.868 0.097 0.000 0.874 124 T HN 0.787 nan 8.240 nan 0.000 0.455 125 S N 0.915 116.685 115.700 0.117 0.000 2.436 125 S HA 0.313 4.783 4.470 0.000 0.000 0.228 125 S C 2.147 176.806 174.600 0.098 0.000 1.014 125 S CA 0.698 58.953 58.200 0.093 0.000 0.950 125 S CB -1.039 62.212 63.200 0.085 0.000 0.784 125 S HN 1.400 nan 8.310 nan 0.000 0.504 126 G N 1.308 110.183 108.800 0.125 0.000 2.155 126 G HA2 -0.286 3.675 3.960 0.000 0.000 0.257 126 G HA3 -0.286 3.675 3.960 0.000 0.000 0.257 126 G C 0.638 175.607 174.900 0.115 0.000 0.983 126 G CA 0.694 45.868 45.100 0.124 0.000 0.676 126 G HN 0.589 nan 8.290 nan 0.000 0.528 127 K N -0.283 120.183 120.400 0.110 0.000 2.450 127 K HA 0.226 4.546 4.320 0.000 0.000 0.206 127 K C 0.887 177.551 176.600 0.105 0.000 1.148 127 K CA 0.236 56.581 56.287 0.097 0.000 1.014 127 K CB 0.705 33.251 32.500 0.077 0.000 0.966 127 K HN 0.223 nan 8.250 nan 0.000 0.566 128 S N 3.499 119.272 115.700 0.122 0.000 2.555 128 S HA 0.020 4.490 4.470 0.000 0.000 0.293 128 S C -1.915 172.760 174.600 0.124 0.000 1.248 128 S CA -0.748 57.533 58.200 0.134 0.000 1.096 128 S CB 0.595 63.892 63.200 0.162 0.000 0.881 128 S HN 0.045 nan 8.310 nan 0.000 0.498 129 P HA -0.141 nan 4.420 nan 0.000 0.218 129 P C 1.280 178.621 177.300 0.068 0.000 1.148 129 P CA 0.918 64.070 63.100 0.088 0.000 0.822 129 P CB 0.009 31.759 31.700 0.084 0.000 0.784 130 N N -0.686 118.053 118.700 0.065 0.000 2.381 130 N HA -0.118 4.622 4.740 0.000 0.000 0.182 130 N C 1.417 176.996 175.510 0.116 0.000 1.025 130 N CA 1.282 54.341 53.050 0.015 0.000 0.888 130 N CB -1.250 37.106 38.487 -0.220 0.000 0.965 130 N HN 0.100 nan 8.380 nan 0.000 0.438 131 I N 0.836 121.463 120.570 0.096 0.000 2.333 131 I HA -0.034 4.136 4.170 0.000 0.000 0.246 131 I C 2.238 178.264 176.117 -0.152 0.000 1.106 131 I CA 0.498 61.749 61.300 -0.081 0.000 1.411 131 I CB -0.863 37.112 38.000 -0.042 0.000 1.082 131 I HN 0.125 nan 8.210 nan 0.000 0.420 132 L N 0.844 122.101 121.223 0.057 0.000 2.042 132 L HA -0.183 4.158 4.340 0.000 0.000 0.210 132 L C 2.828 179.756 176.870 0.096 0.000 1.076 132 L CA 1.482 56.416 54.840 0.157 0.000 0.749 132 L CB -0.894 41.250 42.059 0.142 0.000 0.893 132 L HN 0.171 nan 8.230 nan 0.000 0.432 133 A N 0.207 123.050 122.820 0.039 0.000 1.933 133 A HA -0.147 4.173 4.320 0.000 0.000 0.218 133 A C 2.567 180.149 177.584 -0.004 0.000 1.175 133 A CA 1.720 53.769 52.037 0.021 0.000 0.628 133 A CB -0.625 18.375 19.000 0.001 0.000 0.814 133 A HN 0.409 nan 8.150 nan 0.000 0.444 134 A N -0.963 121.818 122.820 -0.066 0.000 1.902 134 A HA 0.008 4.328 4.320 0.000 0.000 0.217 134 A C 1.898 179.418 177.584 -0.105 0.000 1.181 134 A CA 1.578 53.539 52.037 -0.126 0.000 0.623 134 A CB -0.731 18.126 19.000 -0.238 0.000 0.818 134 A HN 0.436 nan 8.150 nan 0.000 0.443 135 F N 0.064 120.014 119.950 -0.000 0.000 2.134 135 F HA -0.102 4.426 4.527 0.002 0.000 0.299 135 F C 2.530 178.324 175.800 -0.011 0.000 1.097 135 F CA 1.373 59.364 58.000 -0.014 0.000 1.264 135 F CB -0.613 38.378 39.000 -0.015 0.000 1.001 135 F HN 0.139 nan 8.300 nan 0.000 0.479 136 R N -0.098 120.507 120.500 0.176 0.000 2.081 136 R HA -0.201 4.140 4.340 0.000 0.000 0.235 136 R C 2.107 178.442 176.300 0.059 0.000 1.131 136 R CA 1.672 57.830 56.100 0.096 0.000 0.960 136 R CB -0.517 29.824 30.300 0.067 0.000 0.856 136 R HN 0.197 nan 8.270 nan 0.000 0.436 137 E N 0.912 121.136 120.200 0.040 0.000 2.077 137 E HA -0.143 4.208 4.350 0.000 0.000 0.193 137 E C 1.831 178.444 176.600 0.022 0.000 0.989 137 E CA 1.585 57.994 56.400 0.015 0.000 0.800 137 E CB -0.144 29.551 29.700 -0.007 0.000 0.746 137 E HN 0.320 nan 8.360 nan 0.000 0.452 138 A N 0.666 123.511 122.820 0.041 0.000 1.877 138 A HA -0.202 4.118 4.320 0.000 0.000 0.216 138 A C 2.155 179.767 177.584 0.046 0.000 1.186 138 A CA 2.099 54.163 52.037 0.045 0.000 0.620 138 A CB -0.643 18.406 19.000 0.081 0.000 0.822 138 A HN 0.194 nan 8.150 nan 0.000 0.443 139 K N 0.416 120.852 120.400 0.061 0.000 2.057 139 K HA 0.001 4.321 4.320 0.000 0.000 0.207 139 K C 1.893 178.505 176.600 0.020 0.000 1.049 139 K CA 1.773 58.082 56.287 0.037 0.000 0.931 139 K CB -0.701 31.820 32.500 0.036 0.000 0.714 139 K HN 0.327 nan 8.250 nan 0.000 0.440 140 A N 0.630 123.462 122.820 0.020 0.000 2.067 140 A HA -0.095 4.226 4.320 0.000 0.000 0.219 140 A C 1.589 179.177 177.584 0.005 0.000 1.158 140 A CA 1.402 53.445 52.037 0.010 0.000 0.661 140 A CB -0.320 18.685 19.000 0.008 0.000 0.801 140 A HN 0.344 nan 8.150 nan 0.000 0.452 141 K N -1.192 119.212 120.400 0.007 0.000 2.444 141 K HA 0.219 4.539 4.320 0.000 0.000 0.193 141 K C 0.812 177.413 176.600 0.003 0.000 1.024 141 K CA 0.447 56.735 56.287 0.002 0.000 1.077 141 K CB 0.026 32.526 32.500 -0.000 0.000 0.833 141 K HN 0.615 nan 8.250 nan 0.000 0.517 142 G N 2.182 110.985 108.800 0.005 0.000 2.182 142 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 142 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 142 G C -0.068 174.834 174.900 0.004 0.000 1.042 142 G CA 0.027 45.128 45.100 0.003 0.000 0.775 142 G HN 0.154 nan 8.290 nan 0.000 0.501 143 M N 0.465 120.070 119.600 0.009 0.000 2.478 143 M HA 0.435 4.915 4.480 0.000 0.000 0.327 143 M C 0.614 176.922 176.300 0.014 0.000 1.187 143 M CA -0.489 54.818 55.300 0.012 0.000 1.022 143 M CB 1.540 34.150 32.600 0.016 0.000 1.629 143 M HN 0.068 nan 8.290 nan 0.000 0.461 144 T N 1.416 115.975 114.554 0.009 0.000 2.851 144 T HA 0.178 4.528 4.350 0.000 0.000 0.298 144 T C -0.619 174.093 174.700 0.020 0.000 0.977 144 T CA -0.231 61.870 62.100 0.002 0.000 1.126 144 T CB -0.125 68.740 68.868 -0.006 0.000 0.916 144 T HN 0.636 nan 8.240 nan 0.000 0.529 145 C N 4.632 123.931 119.300 -0.002 0.000 2.239 145 C HA 0.540 5.000 4.460 0.000 0.000 0.325 145 C C 0.362 175.287 174.990 -0.109 0.000 1.231 145 C CA -0.923 58.099 59.018 0.007 0.000 1.652 145 C CB -0.651 27.045 27.740 -0.073 0.000 2.284 145 C HN 0.645 nan 8.230 nan 0.000 0.499 146 V N 3.731 123.646 119.914 0.001 0.000 2.384 146 V HA 0.748 4.868 4.120 0.000 0.000 0.287 146 V C 0.674 176.774 176.094 0.011 0.000 1.020 146 V CA 0.023 62.299 62.300 -0.041 0.000 0.850 146 V CB 1.608 33.447 31.823 0.027 0.000 0.987 146 V HN 1.028 nan 8.190 nan 0.000 0.436 147 G N 3.396 112.112 108.800 -0.140 0.000 2.416 147 G HA2 0.689 4.650 3.960 0.000 0.000 0.329 147 G HA3 0.689 4.650 3.960 0.000 0.000 0.329 147 G C -1.418 173.444 174.900 -0.063 0.000 1.173 147 G CA -0.334 44.748 45.100 -0.031 0.000 0.929 147 G HN 0.379 nan 8.290 nan 0.000 0.475 148 F N 0.815 120.569 119.950 -0.327 0.000 2.427 148 F HA 0.650 5.178 4.527 0.002 0.000 0.348 148 F C 0.688 176.371 175.800 -0.197 0.000 1.125 148 F CA -0.513 57.195 58.000 -0.486 0.000 0.989 148 F CB 2.574 40.923 39.000 -1.085 0.000 1.165 148 F HN 0.524 nan 8.300 nan 0.000 0.442 149 T N 1.086 115.776 114.554 0.227 0.000 2.654 149 T HA 0.768 5.118 4.350 0.000 0.000 0.289 149 T C 0.236 175.142 174.700 0.343 0.000 1.062 149 T CA -0.122 62.181 62.100 0.338 0.000 1.041 149 T CB 1.214 70.180 68.868 0.165 0.000 1.417 149 T HN 0.632 nan 8.240 nan 0.000 0.510 150 G N 0.741 109.648 108.800 0.179 0.000 2.945 150 G HA2 0.319 4.279 3.960 0.000 0.000 0.156 150 G HA3 0.319 4.279 3.960 0.000 0.000 0.156 150 G C 0.358 175.294 174.900 0.060 0.000 1.375 150 G CA 0.134 45.288 45.100 0.089 0.000 1.039 150 G HN 0.744 nan 8.290 nan 0.000 0.586 151 N N -1.123 117.599 118.700 0.037 0.000 2.230 151 N HA 0.061 4.801 4.740 0.000 0.000 0.202 151 N C 1.298 176.821 175.510 0.022 0.000 1.119 151 N CA -0.133 52.930 53.050 0.023 0.000 0.851 151 N CB 0.365 38.860 38.487 0.014 0.000 0.990 151 N HN 0.387 nan 8.380 nan 0.000 0.497 152 R N 0.003 120.521 120.500 0.031 0.000 2.310 152 R HA 0.248 4.588 4.340 0.000 0.000 0.202 152 R C 0.965 177.279 176.300 0.025 0.000 0.933 152 R CA 0.387 56.504 56.100 0.028 0.000 1.054 152 R CB -0.120 30.202 30.300 0.037 0.000 0.985 152 R HN 0.319 nan 8.270 nan 0.000 0.489 153 G N 0.656 109.468 108.800 0.021 0.000 2.566 153 G HA2 -0.149 3.811 3.960 0.000 0.000 0.280 153 G HA3 -0.149 3.811 3.960 0.000 0.000 0.280 153 G C 0.403 175.315 174.900 0.019 0.000 1.225 153 G CA -0.209 44.898 45.100 0.012 0.000 0.966 153 G HN 0.747 nan 8.290 nan 0.000 0.560 154 G N -2.146 106.662 108.800 0.014 0.000 2.548 154 G HA2 0.099 4.060 3.960 0.000 0.000 0.208 154 G HA3 0.099 4.060 3.960 0.000 0.000 0.208 154 G C 0.550 175.458 174.900 0.014 0.000 1.308 154 G CA 0.811 45.924 45.100 0.021 0.000 0.924 154 G HN 1.383 nan 8.290 nan 0.000 0.540 155 E N -0.209 120.008 120.200 0.027 0.000 2.265 155 E HA -0.070 4.280 4.350 0.000 0.000 0.196 155 E C 2.667 179.267 176.600 0.000 0.000 0.996 155 E CA 1.379 57.792 56.400 0.022 0.000 0.832 155 E CB -0.145 29.583 29.700 0.047 0.000 0.756 155 E HN 0.513 nan 8.360 nan 0.000 0.491 156 M N 0.102 119.703 119.600 0.001 0.000 2.358 156 M HA -0.126 4.354 4.480 0.000 0.000 0.264 156 M C 2.042 178.264 176.300 -0.131 0.000 1.064 156 M CA 1.124 56.379 55.300 -0.076 0.000 1.093 156 M CB -0.087 32.493 32.600 -0.033 0.000 1.401 156 M HN 0.009 nan 8.290 nan 0.000 0.440 157 R N 0.273 120.727 120.500 -0.076 0.000 2.092 157 R HA -0.137 4.203 4.340 0.000 0.000 0.231 157 R C 1.735 177.983 176.300 -0.086 0.000 1.119 157 R CA 1.332 57.384 56.100 -0.080 0.000 0.970 157 R CB -0.177 30.093 30.300 -0.049 0.000 0.864 157 R HN 0.436 nan 8.270 nan 0.000 0.440 158 E N 0.271 120.429 120.200 -0.069 0.000 2.190 158 E HA -0.014 4.336 4.350 0.000 0.000 0.191 158 E C 1.781 178.331 176.600 -0.084 0.000 0.978 158 E CA 0.591 56.954 56.400 -0.061 0.000 0.839 158 E CB 0.147 29.828 29.700 -0.032 0.000 0.787 158 E HN 0.211 nan 8.360 nan 0.000 0.473 159 L N 0.022 121.177 121.223 -0.113 0.000 2.270 159 L HA 0.097 4.437 4.340 0.000 0.000 0.210 159 L C 0.318 177.012 176.870 -0.293 0.000 1.104 159 L CA -0.067 54.690 54.840 -0.139 0.000 0.804 159 L CB 0.217 42.237 42.059 -0.066 0.000 0.937 159 L HN 0.126 nan 8.230 nan 0.000 0.450 160 C N 0.487 119.553 119.300 -0.390 0.000 2.350 160 C HA 0.154 4.615 4.460 0.000 0.000 0.348 160 C C 1.524 176.362 174.990 -0.254 0.000 1.260 160 C CA -1.094 57.642 59.018 -0.469 0.000 1.966 160 C CB 1.151 28.550 27.740 -0.569 0.000 2.380 160 C HN 0.372 nan 8.230 nan 0.000 0.535 161 D N 1.133 121.412 120.400 -0.200 0.000 2.144 161 D HA 0.007 4.647 4.640 0.000 0.000 0.200 161 D C 0.158 176.382 176.300 -0.127 0.000 0.978 161 D CA 1.402 55.325 54.000 -0.129 0.000 0.833 161 D CB 0.278 41.023 40.800 -0.091 0.000 0.961 161 D HN 0.491 nan 8.370 nan 0.000 0.470 162 L N 0.609 121.740 121.223 -0.153 0.000 2.410 162 L HA 0.421 4.761 4.340 0.000 0.000 0.270 162 L C -1.200 175.552 176.870 -0.196 0.000 0.983 162 L CA -0.853 53.897 54.840 -0.149 0.000 0.822 162 L CB 2.845 44.831 42.059 -0.122 0.000 1.285 162 L HN -0.179 nan 8.230 nan 0.000 0.409 163 L N 4.298 125.406 121.223 -0.192 0.000 2.406 163 L HA 0.563 4.903 4.340 0.000 0.000 0.272 163 L C -1.320 175.416 176.870 -0.223 0.000 0.980 163 L CA -0.088 54.626 54.840 -0.210 0.000 0.831 163 L CB 1.764 43.722 42.059 -0.168 0.000 1.253 163 L HN 0.439 nan 8.230 nan 0.000 0.406 164 L N 4.937 125.965 121.223 -0.324 0.000 2.264 164 L HA 0.482 4.822 4.340 0.000 0.000 0.289 164 L C -0.251 176.519 176.870 -0.166 0.000 1.044 164 L CA -0.302 54.338 54.840 -0.333 0.000 0.807 164 L CB 1.145 42.800 42.059 -0.674 0.000 1.192 164 L HN 0.596 nan 8.230 nan 0.000 0.425 165 E N 3.438 123.589 120.200 -0.082 0.000 2.101 165 E HA 0.283 4.633 4.350 0.000 0.000 0.260 165 E C -0.869 175.743 176.600 0.020 0.000 0.897 165 E CA -0.610 55.788 56.400 -0.004 0.000 0.744 165 E CB 2.104 31.794 29.700 -0.017 0.000 1.140 165 E HN 0.261 nan 8.360 nan 0.000 0.419 166 V N 4.999 124.956 119.914 0.072 0.000 2.637 166 V HA 0.072 4.192 4.120 0.000 0.000 0.296 166 V C -1.647 174.458 176.094 0.019 0.000 1.046 166 V CA -1.210 61.117 62.300 0.045 0.000 1.066 166 V CB 0.514 32.355 31.823 0.030 0.000 0.968 166 V HN 0.604 nan 8.190 nan 0.000 0.483 167 P HA 0.143 nan 4.420 nan 0.000 0.226 167 P C -0.320 176.980 177.300 0.000 0.000 1.783 167 P CA 0.419 63.520 63.100 0.003 0.000 0.980 167 P CB 0.387 32.087 31.700 0.001 0.000 1.967 168 S N 0.059 115.759 115.700 0.000 0.000 2.537 168 S HA 0.593 5.063 4.470 0.000 0.000 0.271 168 S C 0.293 174.895 174.600 0.003 0.000 1.148 168 S CA -0.281 57.918 58.200 -0.003 0.000 0.868 168 S CB 1.153 64.344 63.200 -0.015 0.000 1.115 168 S HN 0.066 nan 8.310 nan 0.000 0.461 169 A N 1.923 124.747 122.820 0.007 0.000 2.348 169 A HA 0.345 4.665 4.320 0.000 0.000 0.224 169 A C 0.223 177.815 177.584 0.014 0.000 1.227 169 A CA 0.132 52.178 52.037 0.015 0.000 0.885 169 A CB -0.214 18.797 19.000 0.018 0.000 0.933 169 A HN 0.691 nan 8.150 nan 0.000 0.506 170 D N -0.312 120.091 120.400 0.006 0.000 2.347 170 D HA 0.336 4.976 4.640 0.000 0.000 0.235 170 D C 1.197 177.496 176.300 -0.002 0.000 1.149 170 D CA 0.238 54.243 54.000 0.008 0.000 0.850 170 D CB 1.047 41.852 40.800 0.009 0.000 1.061 170 D HN 0.061 nan 8.370 nan 0.000 0.487 171 T N 4.496 119.055 114.554 0.009 0.000 2.620 171 T HA -0.134 4.216 4.350 0.000 0.000 0.267 171 T C -1.026 173.663 174.700 -0.018 0.000 1.044 171 T CA 1.656 63.758 62.100 0.004 0.000 1.161 171 T CB -0.726 68.156 68.868 0.024 0.000 0.862 171 T HN 0.557 nan 8.240 nan 0.000 0.438 172 P HA -0.060 nan 4.420 nan 0.000 0.217 172 P C 1.359 178.639 177.300 -0.034 0.000 1.150 172 P CA 1.267 64.361 63.100 -0.010 0.000 0.832 172 P CB -0.027 31.682 31.700 0.015 0.000 0.787 173 K N -0.144 120.235 120.400 -0.035 0.000 2.097 173 K HA -0.022 4.298 4.320 0.000 0.000 0.205 173 K C 2.334 178.887 176.600 -0.080 0.000 1.050 173 K CA 0.869 57.130 56.287 -0.045 0.000 0.938 173 K CB -0.948 31.532 32.500 -0.033 0.000 0.718 173 K HN 0.285 nan 8.250 nan 0.000 0.442 174 I N 1.342 121.844 120.570 -0.114 0.000 2.179 174 I HA -0.303 3.867 4.170 0.000 0.000 0.242 174 I C 2.502 178.359 176.117 -0.434 0.000 1.088 174 I CA 1.264 62.417 61.300 -0.246 0.000 1.357 174 I CB -0.287 37.583 38.000 -0.217 0.000 1.051 174 I HN 0.194 nan 8.210 nan 0.000 0.409 175 Q N 0.558 120.203 119.800 -0.259 0.000 2.096 175 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 175 Q C 2.126 178.080 176.000 -0.077 0.000 0.982 175 Q CA 1.710 57.418 55.803 -0.159 0.000 0.850 175 Q CB -0.141 28.561 28.738 -0.060 0.000 0.901 175 Q HN 0.529 nan 8.270 nan 0.000 0.422 176 E N -0.124 120.038 120.200 -0.064 0.000 2.077 176 E HA -0.173 4.177 4.350 0.000 0.000 0.193 176 E C 2.059 178.661 176.600 0.005 0.000 0.989 176 E CA 1.026 57.412 56.400 -0.024 0.000 0.800 176 E CB -0.286 29.404 29.700 -0.018 0.000 0.746 176 E HN 0.491 nan 8.360 nan 0.000 0.452 177 G N 0.242 109.037 108.800 -0.010 0.000 2.440 177 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 177 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 177 G C 1.083 176.103 174.900 0.201 0.000 1.154 177 G CA 1.122 46.256 45.100 0.058 0.000 0.767 177 G HN 0.362 nan 8.290 nan 0.000 0.552 178 H N -0.829 118.337 119.070 0.159 0.000 2.387 178 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 178 H C 2.455 177.873 175.328 0.150 0.000 1.090 178 H CA 0.801 57.033 56.048 0.306 0.000 1.332 178 H CB 0.084 30.054 29.762 0.346 0.000 1.386 178 H HN 0.302 nan 8.280 nan 0.000 0.516 179 L N 0.632 121.911 121.223 0.093 0.000 2.056 179 L HA -0.127 4.213 4.340 0.000 0.000 0.207 179 L C 2.205 178.979 176.870 -0.161 0.000 1.078 179 L CA 1.100 55.830 54.840 -0.182 0.000 0.749 179 L CB -0.488 41.422 42.059 -0.248 0.000 0.901 179 L HN 0.032 nan 8.230 nan 0.000 0.433 180 V N -0.158 119.770 119.914 0.023 0.000 2.287 180 V HA -0.322 3.799 4.120 0.000 0.000 0.248 180 V C 2.571 178.757 176.094 0.154 0.000 1.053 180 V CA 2.188 64.556 62.300 0.114 0.000 1.027 180 V CB -0.586 31.304 31.823 0.112 0.000 0.646 180 V HN 0.446 nan 8.190 nan 0.000 0.447 181 L N 0.157 121.492 121.223 0.187 0.000 2.093 181 L HA -0.038 4.302 4.340 0.000 0.000 0.208 181 L C 2.667 179.701 176.870 0.272 0.000 1.085 181 L CA 1.621 56.587 54.840 0.209 0.000 0.755 181 L CB -1.231 40.940 42.059 0.187 0.000 0.904 181 L HN 0.475 nan 8.230 nan 0.000 0.435 182 G N -1.205 107.782 108.800 0.311 0.000 2.422 182 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 182 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 182 G C 1.289 176.252 174.900 0.104 0.000 1.146 182 G CA 0.685 45.899 45.100 0.191 0.000 0.769 182 G HN 0.442 nan 8.290 nan 0.000 0.547 183 H N -0.085 119.005 119.070 0.034 0.000 2.353 183 H HA 0.010 4.566 4.556 -0.000 0.000 0.300 183 H C 2.641 177.855 175.328 -0.191 0.000 1.090 183 H CA 0.886 56.904 56.048 -0.050 0.000 1.327 183 H CB 0.048 29.928 29.762 0.197 0.000 1.383 183 H HN 0.316 nan 8.280 nan 0.000 0.508 184 I N -0.068 120.574 120.570 0.120 0.000 2.179 184 I HA -0.262 3.908 4.170 0.000 0.000 0.242 184 I C 2.276 178.383 176.117 -0.017 0.000 1.088 184 I CA 0.780 62.113 61.300 0.055 0.000 1.357 184 I CB -0.178 37.873 38.000 0.085 0.000 1.051 184 I HN 0.100 nan 8.210 nan 0.000 0.409 185 V N 0.307 120.241 119.914 0.033 0.000 2.287 185 V HA -0.355 3.765 4.120 0.000 0.000 0.248 185 V C 2.645 178.709 176.094 -0.051 0.000 1.053 185 V CA 1.991 64.322 62.300 0.050 0.000 1.027 185 V CB -0.682 31.245 31.823 0.173 0.000 0.646 185 V HN 0.578 nan 8.190 nan 0.000 0.447 186 C N 0.637 119.837 119.300 -0.167 0.000 2.393 186 C HA -0.135 4.325 4.460 0.000 0.000 0.276 186 C C 2.968 177.616 174.990 -0.570 0.000 1.215 186 C CA 1.047 59.780 59.018 -0.475 0.000 1.743 186 C CB -1.732 25.582 27.740 -0.711 0.000 2.044 186 C HN 0.703 nan 8.230 nan 0.000 0.464 187 G N 0.049 108.460 108.800 -0.647 0.000 2.440 187 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 187 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 187 G C 1.561 176.462 174.900 0.003 0.000 1.154 187 G CA 0.745 45.732 45.100 -0.189 0.000 0.767 187 G HN 0.542 nan 8.290 nan 0.000 0.552 188 L N 0.089 121.292 121.223 -0.033 0.000 2.056 188 L HA -0.074 4.266 4.340 0.000 0.000 0.207 188 L C 3.027 179.909 176.870 0.021 0.000 1.078 188 L CA 0.479 55.334 54.840 0.024 0.000 0.749 188 L CB -0.489 41.577 42.059 0.011 0.000 0.901 188 L HN 0.098 nan 8.230 nan 0.000 0.433 189 V N -0.067 119.807 119.914 -0.066 0.000 2.295 189 V HA -0.311 3.809 4.120 0.000 0.000 0.246 189 V C 2.477 178.501 176.094 -0.117 0.000 1.049 189 V CA 2.091 64.326 62.300 -0.109 0.000 1.024 189 V CB -0.526 31.177 31.823 -0.200 0.000 0.648 189 V HN 0.519 nan 8.190 nan 0.000 0.447 190 E N -0.458 119.661 120.200 -0.135 0.000 2.058 190 E HA -0.313 4.037 4.350 0.000 0.000 0.194 190 E C 2.351 179.052 176.600 0.168 0.000 0.997 190 E CA 1.675 58.053 56.400 -0.036 0.000 0.801 190 E CB -0.284 29.356 29.700 -0.100 0.000 0.746 190 E HN 0.746 nan 8.360 nan 0.000 0.450 191 H N -0.156 119.020 119.070 0.176 0.000 2.357 191 H HA -0.074 4.483 4.556 0.000 0.000 0.301 191 H C 2.265 177.684 175.328 0.151 0.000 1.082 191 H CA 1.686 57.905 56.048 0.286 0.000 1.342 191 H CB -0.042 29.850 29.762 0.217 0.000 1.389 191 H HN 0.198 nan 8.280 nan 0.000 0.511 192 S N -0.058 115.730 115.700 0.147 0.000 2.368 192 S HA -0.074 4.396 4.470 0.000 0.000 0.225 192 S C 2.351 176.900 174.600 -0.084 0.000 1.030 192 S CA 1.269 59.494 58.200 0.042 0.000 0.999 192 S CB -0.261 62.960 63.200 0.035 0.000 0.844 192 S HN 0.438 nan 8.310 nan 0.000 0.459 193 I N -0.762 119.700 120.570 -0.181 0.000 2.406 193 I HA 0.039 4.209 4.170 0.000 0.000 0.249 193 I C 1.025 176.847 176.117 -0.491 0.000 1.122 193 I CA 0.954 61.996 61.300 -0.430 0.000 1.431 193 I CB -0.074 37.502 38.000 -0.706 0.000 1.087 193 I HN 0.284 nan 8.210 nan 0.000 0.424 194 F N -0.011 119.965 119.950 0.044 0.000 2.706 194 F HA 0.341 4.868 4.527 0.000 0.000 0.313 194 F C 2.135 178.020 175.800 0.141 0.000 1.096 194 F CA -0.193 57.874 58.000 0.112 0.000 1.219 194 F CB -0.708 38.378 39.000 0.144 0.000 1.051 194 F HN -0.123 nan 8.300 nan 0.000 0.568 195 G N 0.743 109.597 108.800 0.091 0.000 2.513 195 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 195 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 195 G C 1.167 175.996 174.900 -0.119 0.000 1.160 195 G CA 0.885 45.837 45.100 -0.246 0.000 0.767 195 G HN 0.192 nan 8.290 nan 0.000 0.571 196 K N 0.000 120.373 120.400 -0.045 0.000 2.780 196 K HA 0.000 4.320 4.320 0.000 0.000 0.191 196 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 196 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543