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 3gk0_1_F DATA FIRST_RESID 10 DATA SEQUENCE AIDLGVNIDH VATLRNARGT AYPDPVRAAL AAEDAGADAI TLHLREDRRH DATA SEQUENCE IVDADVRTLR PRVKTRMNLE CAVTPEMLDI ACEIRPHDAC LVPEKRSELT DATA SEQUENCE TEGGLDVVGH FDAVRAACKQ LADAGVRVSL FIDPDEAQIR AAHETGAPVI DATA SEQUENCE ELHTGRYADA HDAAEQQREF ERIATGVDAG IALGLKVNAG HGLHYTNVQA DATA SEQUENCE IAALPGIAEL NIGHAIVAHA VFVGWDNAVR EMKAIMVAAR VAAL 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.578 177.584 -0.010 0.000 1.274 10 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 10 A CB 0.000 18.995 19.000 -0.007 0.000 0.831 11 I N 1.270 121.833 120.570 -0.011 0.000 2.588 11 I HA 0.266 4.436 4.170 0.000 0.000 0.283 11 I C -0.834 175.272 176.117 -0.018 0.000 1.119 11 I CA 0.110 61.401 61.300 -0.014 0.000 1.419 11 I CB 0.481 38.473 38.000 -0.014 0.000 1.394 11 I HN 0.568 nan 8.210 nan 0.000 0.562 12 D N 6.870 127.258 120.400 -0.020 0.000 2.185 12 D HA 0.363 5.003 4.640 0.000 0.000 0.247 12 D C -0.849 175.433 176.300 -0.029 0.000 1.027 12 D CA -0.215 53.771 54.000 -0.024 0.000 0.861 12 D CB 2.129 42.916 40.800 -0.022 0.000 1.202 12 D HN 0.241 nan 8.370 nan 0.000 0.453 13 L N 1.461 122.663 121.223 -0.035 0.000 2.287 13 L HA 0.626 4.966 4.340 0.000 0.000 0.287 13 L C -0.028 176.818 176.870 -0.041 0.000 1.022 13 L CA -0.354 54.459 54.840 -0.045 0.000 0.814 13 L CB 1.377 43.401 42.059 -0.059 0.000 1.217 13 L HN 0.341 nan 8.230 nan 0.000 0.420 14 G N 4.906 113.685 108.800 -0.036 0.000 2.335 14 G HA2 0.544 4.505 3.960 0.000 0.000 0.316 14 G HA3 0.544 4.505 3.960 0.000 0.000 0.316 14 G C -1.173 173.708 174.900 -0.031 0.000 1.129 14 G CA -0.434 44.649 45.100 -0.027 0.000 0.899 14 G HN 0.495 nan 8.290 nan 0.000 0.448 15 V N 3.981 123.886 119.914 -0.015 0.000 2.383 15 V HA 0.226 4.346 4.120 0.000 0.000 0.275 15 V C 0.093 176.215 176.094 0.047 0.000 1.036 15 V CA -1.156 61.143 62.300 -0.002 0.000 0.889 15 V CB 1.277 33.099 31.823 -0.002 0.000 0.985 15 V HN 0.763 nan 8.190 nan 0.000 0.459 16 N N 4.951 123.666 118.700 0.025 0.000 2.419 16 N HA 0.272 5.012 4.740 0.000 0.000 0.264 16 N C 0.635 176.179 175.510 0.056 0.000 1.031 16 N CA -0.400 52.653 53.050 0.004 0.000 0.951 16 N CB 1.640 40.081 38.487 -0.077 0.000 1.101 16 N HN 0.756 nan 8.380 nan 0.000 0.488 17 I N -0.063 120.536 120.570 0.048 0.000 3.860 17 I HA 0.175 4.345 4.170 0.000 0.000 0.319 17 I C 0.537 176.618 176.117 -0.060 0.000 1.279 17 I CA -0.166 61.164 61.300 0.051 0.000 1.220 17 I CB 0.118 38.137 38.000 0.032 0.000 1.027 17 I HN 0.157 nan 8.210 nan 0.000 0.428 18 D N 2.303 122.602 120.400 -0.168 0.000 2.242 18 D HA -0.293 4.347 4.640 0.000 0.000 0.190 18 D C 1.761 177.965 176.300 -0.161 0.000 1.012 18 D CA 2.226 56.001 54.000 -0.375 0.000 0.875 18 D CB -0.680 39.671 40.800 -0.749 0.000 0.922 18 D HN 0.656 nan 8.370 nan 0.000 0.448 19 H N -0.936 118.062 119.070 -0.120 0.000 2.551 19 H HA 0.111 4.667 4.556 0.000 0.000 0.266 19 H C 1.962 177.282 175.328 -0.012 0.000 0.977 19 H CA -0.341 55.698 56.048 -0.015 0.000 1.163 19 H CB 0.593 30.419 29.762 0.107 0.000 1.381 19 H HN -0.013 nan 8.280 nan 0.000 0.581 20 V N 0.968 120.909 119.914 0.045 0.000 2.307 20 V HA -0.242 3.879 4.120 0.000 0.000 0.245 20 V C 2.692 178.768 176.094 -0.031 0.000 1.045 20 V CA 1.665 63.929 62.300 -0.060 0.000 1.024 20 V CB -0.760 30.930 31.823 -0.221 0.000 0.651 20 V HN 0.520 nan 8.190 nan 0.000 0.449 21 A N -0.050 122.763 122.820 -0.012 0.000 1.978 21 A HA -0.234 4.086 4.320 0.000 0.000 0.220 21 A C 2.381 180.001 177.584 0.061 0.000 1.170 21 A CA 2.497 54.546 52.037 0.021 0.000 0.636 21 A CB -0.963 18.071 19.000 0.056 0.000 0.810 21 A HN 0.518 nan 8.150 nan 0.000 0.448 22 T N -0.103 114.508 114.554 0.095 0.000 2.746 22 T HA -0.127 4.223 4.350 0.000 0.000 0.267 22 T C 1.799 176.518 174.700 0.032 0.000 1.039 22 T CA 1.516 63.666 62.100 0.083 0.000 1.142 22 T CB -0.310 68.588 68.868 0.051 0.000 0.866 22 T HN 0.297 nan 8.240 nan 0.000 0.444 23 L N 1.109 122.346 121.223 0.023 0.000 2.093 23 L HA 0.067 4.407 4.340 0.000 0.000 0.208 23 L C 2.555 179.426 176.870 0.002 0.000 1.085 23 L CA 1.584 56.428 54.840 0.006 0.000 0.755 23 L CB -0.457 41.601 42.059 -0.002 0.000 0.904 23 L HN 0.080 nan 8.230 nan 0.000 0.435 24 R N -0.623 119.875 120.500 -0.004 0.000 2.062 24 R HA -0.162 4.178 4.340 0.000 0.000 0.231 24 R C 1.863 178.158 176.300 -0.009 0.000 1.136 24 R CA 1.751 57.844 56.100 -0.012 0.000 0.948 24 R CB -0.277 30.000 30.300 -0.039 0.000 0.845 24 R HN 0.397 nan 8.270 nan 0.000 0.430 25 N N 0.761 119.460 118.700 -0.002 0.000 2.364 25 N HA -0.116 4.624 4.740 0.000 0.000 0.183 25 N C 1.314 176.823 175.510 -0.002 0.000 1.022 25 N CA 1.228 54.277 53.050 -0.003 0.000 0.883 25 N CB -0.247 38.244 38.487 0.006 0.000 0.965 25 N HN 0.338 nan 8.380 nan 0.000 0.438 26 A N 0.137 122.957 122.820 0.001 0.000 2.119 26 A HA -0.001 4.320 4.320 0.000 0.000 0.217 26 A C 2.202 179.786 177.584 -0.000 0.000 1.153 26 A CA 1.192 53.229 52.037 -0.001 0.000 0.692 26 A CB -0.103 18.897 19.000 -0.000 0.000 0.799 26 A HN 0.225 nan 8.150 nan 0.000 0.458 27 R N -2.430 118.071 120.500 0.002 0.000 2.435 27 R HA 0.294 4.634 4.340 0.000 0.000 0.221 27 R C 1.124 177.426 176.300 0.004 0.000 0.885 27 R CA 1.286 57.389 56.100 0.005 0.000 1.018 27 R CB 0.109 30.416 30.300 0.013 0.000 1.259 27 R HN 0.722 nan 8.270 nan 0.000 0.597 28 G N 0.651 109.449 108.800 -0.003 0.000 2.159 28 G HA2 -0.326 3.634 3.960 0.000 0.000 0.256 28 G HA3 -0.326 3.634 3.960 0.000 0.000 0.256 28 G C 0.275 175.168 174.900 -0.012 0.000 0.977 28 G CA 0.704 45.798 45.100 -0.010 0.000 0.652 28 G HN 0.653 nan 8.290 nan 0.000 0.531 29 T N -2.834 111.720 114.554 0.000 0.000 2.867 29 T HA 0.725 5.075 4.350 0.000 0.000 0.286 29 T C 1.614 176.250 174.700 -0.106 0.000 1.022 29 T CA 0.509 62.613 62.100 0.006 0.000 0.933 29 T CB 1.496 70.436 68.868 0.119 0.000 1.280 29 T HN 1.299 nan 8.240 nan 0.000 0.566 30 A N -0.756 121.889 122.820 -0.292 0.000 2.251 30 A HA 0.375 4.696 4.320 0.000 0.000 0.209 30 A C -0.282 176.835 177.584 -0.779 0.000 1.187 30 A CA -0.165 51.494 52.037 -0.629 0.000 0.823 30 A CB -0.752 17.714 19.000 -0.889 0.000 0.846 30 A HN 0.713 nan 8.150 nan 0.000 0.486 31 Y N -0.139 120.136 120.300 -0.041 0.000 2.462 31 Y HA 0.480 5.030 4.550 0.001 0.000 0.346 31 Y C -2.371 173.495 175.900 -0.056 0.000 0.976 31 Y CA -3.026 55.041 58.100 -0.054 0.000 1.044 31 Y CB 1.384 39.815 38.460 -0.050 0.000 1.230 31 Y HN -0.006 nan 8.280 nan 0.000 0.455 32 P HA -0.016 nan 4.420 nan 0.000 0.271 32 P C -0.764 176.504 177.300 -0.054 0.000 1.218 32 P CA -0.079 63.041 63.100 0.032 0.000 0.780 32 P CB 1.160 32.824 31.700 -0.061 0.000 0.901 33 D N 3.408 123.775 120.400 -0.055 0.000 2.316 33 D HA 0.151 4.791 4.640 0.000 0.000 0.245 33 D C -1.581 174.631 176.300 -0.146 0.000 1.171 33 D CA -2.331 51.594 54.000 -0.124 0.000 0.856 33 D CB 0.700 41.448 40.800 -0.087 0.000 1.090 33 D HN 0.089 nan 8.370 nan 0.000 0.476 34 P HA -0.127 nan 4.420 nan 0.000 0.218 34 P C 1.507 178.743 177.300 -0.106 0.000 1.149 34 P CA 0.412 63.431 63.100 -0.136 0.000 0.817 34 P CB 0.400 32.050 31.700 -0.083 0.000 0.785 35 V N 0.276 120.142 119.914 -0.079 0.000 2.307 35 V HA -0.222 3.898 4.120 0.000 0.000 0.245 35 V C 2.699 178.767 176.094 -0.042 0.000 1.045 35 V CA 1.891 64.163 62.300 -0.046 0.000 1.024 35 V CB -0.996 30.803 31.823 -0.039 0.000 0.651 35 V HN 0.087 nan 8.190 nan 0.000 0.449 36 R N 0.399 120.862 120.500 -0.061 0.000 2.096 36 R HA -0.138 4.202 4.340 0.000 0.000 0.235 36 R C 2.251 178.492 176.300 -0.098 0.000 1.127 36 R CA 1.593 57.662 56.100 -0.052 0.000 0.968 36 R CB -0.406 29.870 30.300 -0.041 0.000 0.861 36 R HN 0.469 nan 8.270 nan 0.000 0.440 37 A N 0.910 123.592 122.820 -0.231 0.000 1.902 37 A HA -0.099 4.221 4.320 0.000 0.000 0.217 37 A C 2.376 179.943 177.584 -0.027 0.000 1.181 37 A CA 1.666 53.415 52.037 -0.481 0.000 0.623 37 A CB -0.748 17.749 19.000 -0.838 0.000 0.818 37 A HN 0.549 nan 8.150 nan 0.000 0.443 38 A N -0.142 122.694 122.820 0.027 0.000 1.858 38 A HA -0.049 4.271 4.320 0.000 0.000 0.216 38 A C 2.162 179.831 177.584 0.142 0.000 1.190 38 A CA 1.537 53.652 52.037 0.131 0.000 0.617 38 A CB -0.687 18.353 19.000 0.067 0.000 0.827 38 A HN 0.472 nan 8.150 nan 0.000 0.443 39 L N -0.831 120.444 121.223 0.088 0.000 2.131 39 L HA -0.169 4.172 4.340 0.000 0.000 0.210 39 L C 2.957 179.897 176.870 0.116 0.000 1.092 39 L CA 1.001 55.890 54.840 0.081 0.000 0.759 39 L CB -0.477 41.612 42.059 0.050 0.000 0.903 39 L HN 0.440 nan 8.230 nan 0.000 0.435 40 A N -0.186 122.733 122.820 0.165 0.000 2.016 40 A HA 0.034 4.354 4.320 0.000 0.000 0.217 40 A C 2.515 180.274 177.584 0.293 0.000 1.162 40 A CA 1.213 53.386 52.037 0.226 0.000 0.662 40 A CB -0.421 18.738 19.000 0.265 0.000 0.812 40 A HN 0.361 nan 8.150 nan 0.000 0.450 41 A N 0.203 123.261 122.820 0.398 0.000 1.930 41 A HA -0.142 4.179 4.320 0.000 0.000 0.217 41 A C 1.877 179.509 177.584 0.081 0.000 1.175 41 A CA 1.527 53.693 52.037 0.214 0.000 0.627 41 A CB -0.443 18.728 19.000 0.284 0.000 0.815 41 A HN 0.611 nan 8.150 nan 0.000 0.443 42 E N -0.073 120.182 120.200 0.093 0.000 2.077 42 E HA -0.192 4.158 4.350 0.000 0.000 0.193 42 E C 1.374 177.996 176.600 0.036 0.000 0.989 42 E CA 1.187 57.615 56.400 0.046 0.000 0.800 42 E CB -0.215 29.511 29.700 0.042 0.000 0.746 42 E HN 0.507 nan 8.360 nan 0.000 0.452 43 D N 0.383 120.816 120.400 0.055 0.000 2.178 43 D HA -0.107 4.533 4.640 0.000 0.000 0.201 43 D C 1.609 177.927 176.300 0.029 0.000 0.980 43 D CA 1.150 55.176 54.000 0.044 0.000 0.842 43 D CB -0.118 40.717 40.800 0.058 0.000 0.948 43 D HN 0.160 nan 8.370 nan 0.000 0.472 44 A N -0.793 122.042 122.820 0.025 0.000 2.208 44 A HA 0.436 4.756 4.320 0.000 0.000 0.209 44 A C 1.727 179.297 177.584 -0.023 0.000 1.161 44 A CA 1.208 53.241 52.037 -0.006 0.000 0.782 44 A CB 0.131 19.106 19.000 -0.042 0.000 0.816 44 A HN 0.280 nan 8.150 nan 0.000 0.477 45 G N -2.393 106.398 108.800 -0.016 0.000 2.260 45 G HA2 0.214 4.174 3.960 0.000 0.000 0.179 45 G HA3 0.214 4.174 3.960 0.000 0.000 0.179 45 G C 0.409 175.292 174.900 -0.027 0.000 1.002 45 G CA -0.046 45.042 45.100 -0.021 0.000 0.677 45 G HN 1.395 nan 8.290 nan 0.000 0.486 46 A N 0.640 123.442 122.820 -0.030 0.000 2.540 46 A HA 0.489 4.809 4.320 0.000 0.000 0.239 46 A C 1.101 178.670 177.584 -0.025 0.000 1.061 46 A CA 1.053 53.072 52.037 -0.032 0.000 0.758 46 A CB 0.252 19.240 19.000 -0.019 0.000 0.991 46 A HN 0.229 nan 8.150 nan 0.000 0.502 47 D N 0.603 120.984 120.400 -0.032 0.000 2.327 47 D HA 0.322 4.962 4.640 0.000 0.000 0.205 47 D C 0.607 176.877 176.300 -0.049 0.000 0.989 47 D CA 1.505 55.482 54.000 -0.037 0.000 0.873 47 D CB 0.369 41.148 40.800 -0.034 0.000 0.955 47 D HN 0.708 nan 8.370 nan 0.000 0.515 48 A N 0.355 123.153 122.820 -0.038 0.000 2.609 48 A HA 0.556 4.876 4.320 0.000 0.000 0.291 48 A C -1.570 176.009 177.584 -0.008 0.000 1.096 48 A CA -0.587 51.426 52.037 -0.039 0.000 0.684 48 A CB 1.632 20.609 19.000 -0.038 0.000 1.282 48 A HN -0.076 nan 8.150 nan 0.000 0.412 49 I N 1.518 122.092 120.570 0.006 0.000 2.404 49 I HA 0.490 4.660 4.170 0.000 0.000 0.293 49 I C -0.114 176.021 176.117 0.030 0.000 0.992 49 I CA -0.054 61.267 61.300 0.036 0.000 1.149 49 I CB 1.228 39.262 38.000 0.055 0.000 1.315 49 I HN 0.611 nan 8.210 nan 0.000 0.446 50 T N 7.710 122.279 114.554 0.026 0.000 2.823 50 T HA 0.781 5.131 4.350 0.000 0.000 0.279 50 T C -0.204 174.506 174.700 0.016 0.000 0.998 50 T CA -0.592 61.515 62.100 0.011 0.000 0.994 50 T CB 1.660 70.519 68.868 -0.015 0.000 0.960 50 T HN 0.535 nan 8.240 nan 0.000 0.448 51 L N 1.002 122.241 121.223 0.027 0.000 2.513 51 L HA 0.551 4.891 4.340 0.000 0.000 0.261 51 L C -1.078 175.861 176.870 0.115 0.000 0.945 51 L CA -0.978 53.890 54.840 0.046 0.000 0.848 51 L CB 2.159 44.244 42.059 0.044 0.000 1.334 51 L HN 0.753 nan 8.230 nan 0.000 0.407 52 H N 4.729 123.814 119.070 0.025 0.000 2.685 52 H HA 0.353 4.910 4.556 0.000 0.000 0.286 52 H C -0.941 174.473 175.328 0.143 0.000 1.102 52 H CA -0.763 55.332 56.048 0.079 0.000 1.254 52 H CB 1.482 31.307 29.762 0.105 0.000 1.397 52 H HN 0.657 nan 8.280 nan 0.000 0.473 53 L N 7.251 128.614 121.223 0.234 0.000 2.433 53 L HA 0.205 4.545 4.340 0.000 0.000 0.284 53 L C 0.024 176.891 176.870 -0.005 0.000 1.120 53 L CA -0.092 54.797 54.840 0.081 0.000 0.879 53 L CB -0.254 41.846 42.059 0.069 0.000 1.232 53 L HN 0.734 nan 8.230 nan 0.000 0.454 54 R N 2.768 123.124 120.500 -0.239 0.000 2.615 54 R HA 0.038 4.378 4.340 0.000 0.000 0.270 54 R C 0.813 177.027 176.300 -0.143 0.000 1.081 54 R CA -0.407 55.501 56.100 -0.319 0.000 1.154 54 R CB 0.959 30.957 30.300 -0.503 0.000 1.063 54 R HN 0.595 nan 8.270 nan 0.000 0.519 55 E N 0.935 121.079 120.200 -0.094 0.000 2.110 55 E HA -0.201 4.149 4.350 0.000 0.000 0.193 55 E C 0.618 177.175 176.600 -0.072 0.000 0.988 55 E CA 1.650 58.017 56.400 -0.055 0.000 0.804 55 E CB 0.136 29.818 29.700 -0.031 0.000 0.745 55 E HN 0.582 nan 8.360 nan 0.000 0.458 56 D N -0.631 119.708 120.400 -0.102 0.000 2.319 56 D HA -0.035 4.606 4.640 0.000 0.000 0.230 56 D C -0.055 176.171 176.300 -0.123 0.000 1.094 56 D CA -0.095 53.846 54.000 -0.099 0.000 0.856 56 D CB -0.147 40.595 40.800 -0.097 0.000 0.915 56 D HN -0.094 nan 8.370 nan 0.000 0.517 57 R N -0.537 119.877 120.500 -0.144 0.000 3.358 57 R HA -0.237 4.103 4.340 0.000 0.000 0.248 57 R C 1.078 177.278 176.300 -0.167 0.000 0.981 57 R CA 0.670 56.686 56.100 -0.140 0.000 0.662 57 R CB -1.979 28.275 30.300 -0.078 0.000 1.037 57 R HN 0.155 nan 8.270 nan 0.000 0.460 58 R N -0.030 120.303 120.500 -0.278 0.000 2.081 58 R HA -0.131 4.209 4.340 0.000 0.000 0.235 58 R C 1.587 177.785 176.300 -0.169 0.000 1.131 58 R CA 2.417 58.367 56.100 -0.249 0.000 0.960 58 R CB 0.009 30.118 30.300 -0.319 0.000 0.856 58 R HN 0.821 nan 8.270 nan 0.000 0.436 59 H N -2.600 116.447 119.070 -0.037 0.000 2.772 59 H HA 0.338 4.894 4.556 0.001 0.000 0.222 59 H C 0.236 175.551 175.328 -0.021 0.000 1.135 59 H CA -0.604 55.438 56.048 -0.010 0.000 1.513 59 H CB -0.431 29.357 29.762 0.044 0.000 1.377 59 H HN -0.159 nan 8.280 nan 0.000 0.524 60 I N 3.955 124.743 120.570 0.364 0.000 2.648 60 I HA 0.145 4.315 4.170 0.000 0.000 0.284 60 I C 0.531 176.683 176.117 0.059 0.000 1.153 60 I CA -0.043 61.355 61.300 0.164 0.000 1.426 60 I CB 0.926 39.034 38.000 0.180 0.000 1.381 60 I HN 0.389 nan 8.210 nan 0.000 0.571 61 V N 2.903 122.831 119.914 0.022 0.000 3.166 61 V HA 0.507 4.627 4.120 0.000 0.000 0.317 61 V C 0.565 176.657 176.094 -0.003 0.000 1.136 61 V CA -0.667 61.630 62.300 -0.005 0.000 1.035 61 V CB 1.525 33.337 31.823 -0.018 0.000 1.110 61 V HN 0.643 nan 8.190 nan 0.000 0.450 62 D N 1.489 121.883 120.400 -0.009 0.000 2.117 62 D HA -0.058 4.583 4.640 0.000 0.000 0.197 62 D C 2.071 178.367 176.300 -0.007 0.000 0.987 62 D CA 2.239 56.235 54.000 -0.006 0.000 0.829 62 D CB -0.277 40.517 40.800 -0.010 0.000 0.961 62 D HN 0.843 nan 8.370 nan 0.000 0.460 63 A N 0.880 123.691 122.820 -0.014 0.000 1.972 63 A HA -0.207 4.114 4.320 0.000 0.000 0.219 63 A C 1.692 179.265 177.584 -0.018 0.000 1.169 63 A CA 1.591 53.617 52.037 -0.018 0.000 0.635 63 A CB -0.391 18.593 19.000 -0.027 0.000 0.810 63 A HN 0.062 nan 8.150 nan 0.000 0.446 64 D N 0.054 120.444 120.400 -0.017 0.000 2.092 64 D HA -0.131 4.509 4.640 0.000 0.000 0.193 64 D C 2.153 178.452 176.300 -0.001 0.000 0.994 64 D CA 1.823 55.815 54.000 -0.014 0.000 0.828 64 D CB -0.613 40.182 40.800 -0.008 0.000 0.963 64 D HN 0.255 nan 8.370 nan 0.000 0.450 65 V N 1.374 121.293 119.914 0.008 0.000 2.343 65 V HA -0.229 3.891 4.120 0.000 0.000 0.247 65 V C 2.476 178.577 176.094 0.011 0.000 1.051 65 V CA 1.610 63.919 62.300 0.016 0.000 1.036 65 V CB -0.506 31.330 31.823 0.022 0.000 0.654 65 V HN 0.135 nan 8.190 nan 0.000 0.451 66 R N -0.069 120.433 120.500 0.003 0.000 2.092 66 R HA -0.097 4.243 4.340 0.000 0.000 0.231 66 R C 2.422 178.722 176.300 0.000 0.000 1.119 66 R CA 1.809 57.909 56.100 0.000 0.000 0.970 66 R CB -0.695 29.602 30.300 -0.004 0.000 0.864 66 R HN 0.518 nan 8.270 nan 0.000 0.440 67 T N 1.691 116.243 114.554 -0.003 0.000 2.812 67 T HA -0.087 4.263 4.350 0.000 0.000 0.264 67 T C 1.711 176.413 174.700 0.003 0.000 1.042 67 T CA 0.833 62.930 62.100 -0.005 0.000 1.140 67 T CB -0.111 68.749 68.868 -0.014 0.000 0.870 67 T HN 0.077 nan 8.240 nan 0.000 0.445 68 L N 1.320 122.548 121.223 0.007 0.000 2.156 68 L HA 0.196 4.537 4.340 0.000 0.000 0.208 68 L C 2.379 179.267 176.870 0.030 0.000 1.095 68 L CA 1.467 56.318 54.840 0.018 0.000 0.770 68 L CB -0.495 41.576 42.059 0.020 0.000 0.914 68 L HN -0.050 nan 8.230 nan 0.000 0.439 69 R N 0.864 121.381 120.500 0.028 0.000 2.083 69 R HA -0.091 4.249 4.340 0.000 0.000 0.237 69 R C -0.816 175.508 176.300 0.040 0.000 1.137 69 R CA 2.147 58.269 56.100 0.036 0.000 0.951 69 R CB -1.936 28.375 30.300 0.018 0.000 0.851 69 R HN 0.339 nan 8.270 nan 0.000 0.434 70 P HA 0.048 nan 4.420 nan 0.000 0.245 70 P C 0.074 177.395 177.300 0.034 0.000 1.212 70 P CA 0.804 63.920 63.100 0.026 0.000 0.774 70 P CB 0.201 31.909 31.700 0.014 0.000 0.999 71 R N -0.903 119.619 120.500 0.036 0.000 2.334 71 R HA 0.178 4.518 4.340 0.000 0.000 0.212 71 R C 0.247 176.574 176.300 0.045 0.000 0.897 71 R CA -0.056 56.065 56.100 0.035 0.000 1.056 71 R CB -0.160 30.157 30.300 0.027 0.000 1.046 71 R HN 0.088 nan 8.270 nan 0.000 0.513 72 V N 3.605 123.556 119.914 0.062 0.000 2.493 72 V HA -0.052 4.069 4.120 0.000 0.000 0.292 72 V C 1.380 177.507 176.094 0.055 0.000 1.016 72 V CA 0.797 63.137 62.300 0.067 0.000 1.097 72 V CB 0.738 32.629 31.823 0.113 0.000 0.947 72 V HN 0.180 nan 8.190 nan 0.000 0.479 73 K N 2.861 123.277 120.400 0.027 0.000 2.356 73 K HA 0.049 4.369 4.320 0.000 0.000 0.195 73 K C 1.349 177.938 176.600 -0.018 0.000 1.037 73 K CA 0.960 57.256 56.287 0.015 0.000 1.014 73 K CB 0.419 32.929 32.500 0.016 0.000 0.815 73 K HN 0.885 nan 8.250 nan 0.000 0.507 74 T N -1.329 113.193 114.554 -0.054 0.000 2.435 74 T HA 0.298 4.649 4.350 0.000 0.000 0.177 74 T C 0.463 174.978 174.700 -0.308 0.000 0.716 74 T CA -0.572 61.457 62.100 -0.118 0.000 1.523 74 T CB 0.440 69.260 68.868 -0.079 0.000 2.878 74 T HN -0.113 nan 8.240 nan 0.000 0.405 75 R N 0.072 120.380 120.500 -0.320 0.000 2.744 75 R HA 0.572 4.913 4.340 0.000 0.000 0.279 75 R C -1.219 174.986 176.300 -0.159 0.000 0.977 75 R CA -0.711 55.054 56.100 -0.559 0.000 0.906 75 R CB 2.405 32.482 30.300 -0.373 0.000 1.197 75 R HN 0.583 nan 8.270 nan 0.000 0.463 76 M N 2.456 122.103 119.600 0.078 0.000 2.149 76 M HA 0.299 4.779 4.480 0.000 0.000 0.342 76 M C -1.058 175.315 176.300 0.121 0.000 1.068 76 M CA -0.518 54.865 55.300 0.138 0.000 0.991 76 M CB 1.068 33.779 32.600 0.186 0.000 1.596 76 M HN 0.389 nan 8.290 nan 0.000 0.439 77 N N 5.784 124.520 118.700 0.060 0.000 2.546 77 N HA 0.302 5.042 4.740 0.000 0.000 0.238 77 N C -1.861 173.667 175.510 0.030 0.000 0.984 77 N CA -0.325 52.749 53.050 0.041 0.000 0.935 77 N CB 0.886 39.383 38.487 0.016 0.000 1.122 77 N HN 0.859 nan 8.380 nan 0.000 0.510 78 L N 2.874 124.117 121.223 0.033 0.000 2.268 78 L HA 0.332 4.672 4.340 0.000 0.000 0.289 78 L C -0.110 176.764 176.870 0.007 0.000 1.064 78 L CA -0.424 54.434 54.840 0.031 0.000 0.824 78 L CB 0.374 42.454 42.059 0.036 0.000 1.202 78 L HN 0.512 nan 8.230 nan 0.000 0.433 79 E N 4.132 124.326 120.200 -0.011 0.000 2.289 79 E HA 0.318 4.668 4.350 0.000 0.000 0.278 79 E C -0.604 175.989 176.600 -0.012 0.000 1.032 79 E CA -0.247 56.086 56.400 -0.112 0.000 0.854 79 E CB 1.051 30.569 29.700 -0.305 0.000 1.046 79 E HN 0.664 nan 8.360 nan 0.000 0.409 80 C N 0.484 119.761 119.300 -0.039 0.000 3.321 80 C HA 0.840 5.301 4.460 0.000 0.000 0.329 80 C C 0.022 175.029 174.990 0.028 0.000 1.394 80 C CA -1.014 58.045 59.018 0.068 0.000 1.291 80 C CB 0.330 28.109 27.740 0.065 0.000 1.606 80 C HN 0.802 nan 8.230 nan 0.000 0.463 81 A N 0.561 123.421 122.820 0.068 0.000 2.272 81 A HA 0.659 4.980 4.320 0.000 0.000 0.275 81 A C 0.045 177.634 177.584 0.008 0.000 1.096 81 A CA -0.358 51.700 52.037 0.035 0.000 0.822 81 A CB 0.106 19.134 19.000 0.046 0.000 1.088 81 A HN 1.696 nan 8.150 nan 0.000 0.495 82 V N 2.133 122.041 119.914 -0.010 0.000 2.096 82 V HA 0.342 4.462 4.120 0.000 0.000 0.259 82 V C 0.497 176.586 176.094 -0.009 0.000 1.420 82 V CA 0.536 62.827 62.300 -0.015 0.000 1.336 82 V CB -1.053 30.752 31.823 -0.030 0.000 1.394 82 V HN 1.005 nan 8.190 nan 0.000 0.494 83 T N 0.625 115.179 114.554 -0.001 0.000 2.906 83 T HA 0.537 4.888 4.350 0.000 0.000 0.295 83 T C -2.249 172.452 174.700 0.002 0.000 1.061 83 T CA -2.018 60.084 62.100 0.002 0.000 1.000 83 T CB 2.846 71.716 68.868 0.004 0.000 1.103 83 T HN 0.130 nan 8.240 nan 0.000 0.486 84 P HA 0.001 nan 4.420 nan 0.000 0.217 84 P C 1.153 178.453 177.300 -0.001 0.000 1.150 84 P CA 0.951 64.051 63.100 -0.000 0.000 0.832 84 P CB 0.169 31.869 31.700 0.000 0.000 0.787 85 E N -1.005 119.195 120.200 -0.000 0.000 2.038 85 E HA -0.155 4.195 4.350 0.000 0.000 0.195 85 E C 2.003 178.604 176.600 0.001 0.000 1.000 85 E CA 1.469 57.869 56.400 -0.001 0.000 0.803 85 E CB -0.756 28.943 29.700 -0.002 0.000 0.750 85 E HN 0.110 nan 8.360 nan 0.000 0.448 86 M N -0.169 119.433 119.600 0.004 0.000 2.175 86 M HA -0.058 4.423 4.480 0.000 0.000 0.264 86 M C 2.308 178.613 176.300 0.008 0.000 1.063 86 M CA 1.276 56.582 55.300 0.009 0.000 1.119 86 M CB -0.892 31.719 32.600 0.018 0.000 1.377 86 M HN 0.120 nan 8.290 nan 0.000 0.415 87 L N -0.103 121.122 121.223 0.003 0.000 2.093 87 L HA -0.215 4.125 4.340 0.000 0.000 0.208 87 L C 1.974 178.842 176.870 -0.003 0.000 1.085 87 L CA 1.002 55.841 54.840 -0.001 0.000 0.755 87 L CB -0.690 41.366 42.059 -0.006 0.000 0.904 87 L HN 0.215 nan 8.230 nan 0.000 0.435 88 D N 0.131 120.530 120.400 -0.003 0.000 2.117 88 D HA -0.142 4.498 4.640 0.000 0.000 0.197 88 D C 2.266 178.563 176.300 -0.004 0.000 0.987 88 D CA 1.158 55.155 54.000 -0.005 0.000 0.829 88 D CB -0.026 40.772 40.800 -0.004 0.000 0.961 88 D HN 0.251 nan 8.370 nan 0.000 0.460 89 I N 0.630 121.199 120.570 -0.001 0.000 2.252 89 I HA -0.238 3.932 4.170 0.000 0.000 0.245 89 I C 2.367 178.484 176.117 -0.000 0.000 1.102 89 I CA 0.902 62.202 61.300 -0.000 0.000 1.385 89 I CB -0.241 37.761 38.000 0.003 0.000 1.064 89 I HN -0.045 nan 8.210 nan 0.000 0.414 90 A N -0.122 122.699 122.820 0.002 0.000 1.908 90 A HA -0.302 4.019 4.320 0.000 0.000 0.218 90 A C 2.513 180.092 177.584 -0.007 0.000 1.181 90 A CA 1.954 53.991 52.037 0.001 0.000 0.627 90 A CB -1.336 17.667 19.000 0.004 0.000 0.818 90 A HN 0.636 nan 8.150 nan 0.000 0.445 91 C N -0.409 118.886 119.300 -0.009 0.000 2.432 91 C HA 0.001 4.461 4.460 0.000 0.000 0.282 91 C C 2.404 177.385 174.990 -0.016 0.000 1.388 91 C CA 1.315 60.324 59.018 -0.014 0.000 1.777 91 C CB -1.164 26.568 27.740 -0.013 0.000 1.882 91 C HN 0.709 nan 8.230 nan 0.000 0.520 92 E N -0.082 120.110 120.200 -0.013 0.000 2.140 92 E HA -0.025 4.325 4.350 0.000 0.000 0.191 92 E C 1.943 178.533 176.600 -0.017 0.000 0.973 92 E CA 0.834 57.226 56.400 -0.014 0.000 0.829 92 E CB -0.092 29.602 29.700 -0.010 0.000 0.781 92 E HN 0.736 nan 8.360 nan 0.000 0.466 93 I N 0.678 121.239 120.570 -0.015 0.000 2.617 93 I HA -0.089 4.082 4.170 0.000 0.000 0.256 93 I C 0.331 176.427 176.117 -0.034 0.000 1.167 93 I CA 0.415 61.705 61.300 -0.017 0.000 1.469 93 I CB -0.028 37.969 38.000 -0.005 0.000 1.098 93 I HN 0.028 nan 8.210 nan 0.000 0.436 94 R N -0.295 120.182 120.500 -0.040 0.000 3.264 94 R HA -0.139 4.201 4.340 0.000 0.000 0.251 94 R C -2.317 173.919 176.300 -0.107 0.000 0.971 94 R CA -0.258 55.803 56.100 -0.066 0.000 0.658 94 R CB -2.028 28.226 30.300 -0.075 0.000 1.095 94 R HN 0.307 nan 8.270 nan 0.000 0.443 95 P HA -0.031 nan 4.420 nan 0.000 0.272 95 P C 0.302 177.561 177.300 -0.069 0.000 1.240 95 P CA 0.090 63.166 63.100 -0.041 0.000 0.791 95 P CB 0.488 32.207 31.700 0.031 0.000 0.978 96 H N -1.362 117.711 119.070 0.005 0.000 2.326 96 H HA 0.032 4.589 4.556 0.001 0.000 0.301 96 H C 0.456 175.786 175.328 0.003 0.000 1.081 96 H CA 1.513 57.564 56.048 0.005 0.000 1.334 96 H CB -0.039 29.726 29.762 0.006 0.000 1.385 96 H HN 0.433 nan 8.280 nan 0.000 0.504 97 D N -0.510 119.977 120.400 0.144 0.000 2.457 97 D HA 0.584 5.224 4.640 0.000 0.000 0.240 97 D C -0.696 175.632 176.300 0.047 0.000 1.041 97 D CA -0.460 53.585 54.000 0.074 0.000 0.861 97 D CB 2.470 43.306 40.800 0.061 0.000 1.394 97 D HN 0.245 nan 8.370 nan 0.000 0.473 98 A N 0.766 123.602 122.820 0.026 0.000 2.371 98 A HA 0.544 4.865 4.320 0.000 0.000 0.311 98 A C -0.971 176.616 177.584 0.005 0.000 1.068 98 A CA -0.643 51.402 52.037 0.012 0.000 0.744 98 A CB 1.617 20.621 19.000 0.007 0.000 1.239 98 A HN 0.622 nan 8.150 nan 0.000 0.435 99 C N 4.284 123.577 119.300 -0.013 0.000 2.301 99 C HA 0.645 5.105 4.460 0.000 0.000 0.323 99 C C -0.408 174.559 174.990 -0.038 0.000 1.265 99 C CA -0.696 58.312 59.018 -0.016 0.000 1.503 99 C CB -1.113 26.609 27.740 -0.030 0.000 2.195 99 C HN 0.758 nan 8.230 nan 0.000 0.477 100 L N 7.275 128.494 121.223 -0.005 0.000 2.313 100 L HA 0.549 4.890 4.340 0.000 0.000 0.282 100 L C 0.242 177.116 176.870 0.007 0.000 1.092 100 L CA -0.051 54.784 54.840 -0.008 0.000 0.831 100 L CB 0.736 42.797 42.059 0.004 0.000 1.159 100 L HN 0.632 nan 8.230 nan 0.000 0.442 101 V N 2.004 121.891 119.914 -0.045 0.000 2.914 101 V HA 0.687 4.807 4.120 0.000 0.000 0.314 101 V C -2.580 173.515 176.094 0.002 0.000 1.084 101 V CA -2.347 59.925 62.300 -0.047 0.000 0.963 101 V CB 1.814 33.449 31.823 -0.314 0.000 1.025 101 V HN 0.511 nan 8.190 nan 0.000 0.432 102 P HA 0.451 nan 4.420 nan 0.000 0.280 102 P C -0.367 176.968 177.300 0.059 0.000 1.244 102 P CA 0.057 63.182 63.100 0.042 0.000 0.784 102 P CB 2.109 33.852 31.700 0.072 0.000 0.913 103 E N 1.525 121.754 120.200 0.048 0.000 2.279 103 E HA 0.064 4.415 4.350 0.000 0.000 0.199 103 E C 0.104 176.726 176.600 0.037 0.000 0.893 103 E CA 0.068 56.505 56.400 0.062 0.000 0.978 103 E CB 0.165 29.903 29.700 0.064 0.000 0.964 103 E HN 0.453 nan 8.360 nan 0.000 0.486 104 K N 0.605 121.015 120.400 0.016 0.000 2.258 104 K HA 0.234 4.555 4.320 0.000 0.000 0.264 104 K C 1.180 177.796 176.600 0.026 0.000 1.007 104 K CA 0.265 56.562 56.287 0.016 0.000 0.941 104 K CB 0.618 33.123 32.500 0.008 0.000 0.966 104 K HN 0.031 nan 8.250 nan 0.000 0.480 105 R N 1.049 121.571 120.500 0.036 0.000 2.193 105 R HA -0.120 4.221 4.340 0.000 0.000 0.229 105 R C 2.030 178.365 176.300 0.058 0.000 1.110 105 R CA 2.220 58.348 56.100 0.046 0.000 0.988 105 R CB -1.429 28.896 30.300 0.043 0.000 0.871 105 R HN 0.787 nan 8.270 nan 0.000 0.458 106 S N 0.012 115.750 115.700 0.063 0.000 2.561 106 S HA -0.029 4.441 4.470 0.000 0.000 0.225 106 S C 1.185 175.873 174.600 0.146 0.000 0.977 106 S CA 1.026 59.294 58.200 0.113 0.000 0.926 106 S CB 0.155 63.432 63.200 0.128 0.000 0.769 106 S HN 0.789 nan 8.310 nan 0.000 0.533 107 E N 0.281 120.480 120.200 -0.002 0.000 2.498 107 E HA 0.338 4.688 4.350 0.000 0.000 0.203 107 E C -0.347 176.245 176.600 -0.013 0.000 1.013 107 E CA -0.157 56.141 56.400 -0.169 0.000 0.927 107 E CB 0.383 29.939 29.700 -0.240 0.000 1.012 107 E HN 0.466 nan 8.360 nan 0.000 0.482 108 L N 2.106 123.361 121.223 0.053 0.000 2.309 108 L HA 0.259 4.599 4.340 0.000 0.000 0.282 108 L C 0.706 177.623 176.870 0.078 0.000 1.036 108 L CA -0.710 54.173 54.840 0.072 0.000 0.806 108 L CB 1.485 43.589 42.059 0.075 0.000 1.220 108 L HN 0.063 nan 8.230 nan 0.000 0.429 109 T N -2.423 112.173 114.554 0.070 0.000 2.788 109 T HA 0.051 4.401 4.350 0.000 0.000 0.287 109 T C 1.343 176.071 174.700 0.047 0.000 1.007 109 T CA -0.045 62.086 62.100 0.052 0.000 1.005 109 T CB 1.079 69.966 68.868 0.032 0.000 1.012 109 T HN 0.790 nan 8.240 nan 0.000 0.530 110 T N -2.129 112.444 114.554 0.031 0.000 2.867 110 T HA -0.126 4.224 4.350 0.000 0.000 0.268 110 T C 1.645 176.354 174.700 0.016 0.000 1.057 110 T CA 1.356 63.472 62.100 0.027 0.000 1.136 110 T CB -0.581 68.299 68.868 0.019 0.000 0.874 110 T HN 0.799 nan 8.240 nan 0.000 0.466 111 E N 1.427 121.622 120.200 -0.007 0.000 2.106 111 E HA 0.085 4.435 4.350 0.000 0.000 0.192 111 E C 1.721 178.302 176.600 -0.033 0.000 0.984 111 E CA 0.978 57.343 56.400 -0.058 0.000 0.806 111 E CB -0.465 29.175 29.700 -0.101 0.000 0.750 111 E HN 0.732 nan 8.360 nan 0.000 0.458 112 G N -0.558 108.285 108.800 0.072 0.000 2.260 112 G HA2 -0.147 3.814 3.960 0.000 0.000 0.179 112 G HA3 -0.147 3.814 3.960 0.000 0.000 0.179 112 G C 0.361 175.427 174.900 0.277 0.000 1.002 112 G CA -0.137 45.086 45.100 0.205 0.000 0.677 112 G HN 0.556 nan 8.290 nan 0.000 0.486 113 G N -0.282 108.605 108.800 0.146 0.000 2.616 113 G HA2 0.605 4.565 3.960 0.000 0.000 0.268 113 G HA3 0.605 4.565 3.960 0.000 0.000 0.268 113 G C 0.114 175.051 174.900 0.062 0.000 1.213 113 G CA -0.305 44.782 45.100 -0.022 0.000 0.926 113 G HN 0.902 nan 8.290 nan 0.000 0.523 114 L N 0.249 121.513 121.223 0.069 0.000 2.455 114 L HA 0.165 4.505 4.340 0.000 0.000 0.272 114 L C 0.273 177.177 176.870 0.056 0.000 1.174 114 L CA -0.342 54.537 54.840 0.066 0.000 0.869 114 L CB 0.893 42.994 42.059 0.071 0.000 1.130 114 L HN 0.416 nan 8.230 nan 0.000 0.474 115 D N 4.011 124.461 120.400 0.083 0.000 2.498 115 D HA 0.034 4.674 4.640 0.000 0.000 0.229 115 D C 1.008 177.430 176.300 0.204 0.000 1.188 115 D CA 0.075 54.165 54.000 0.150 0.000 1.028 115 D CB 0.470 41.407 40.800 0.227 0.000 1.087 115 D HN 0.427 nan 8.370 nan 0.000 0.510 116 V N 3.120 123.120 119.914 0.144 0.000 2.453 116 V HA -0.191 3.929 4.120 0.000 0.000 0.247 116 V C 2.547 178.777 176.094 0.227 0.000 1.048 116 V CA 0.792 63.197 62.300 0.175 0.000 1.049 116 V CB -0.217 31.691 31.823 0.142 0.000 0.672 116 V HN 0.407 nan 8.190 nan 0.000 0.457 117 V N 1.278 121.285 119.914 0.154 0.000 2.324 117 V HA -0.238 3.883 4.120 0.000 0.000 0.250 117 V C 2.571 178.723 176.094 0.097 0.000 1.060 117 V CA 2.404 64.764 62.300 0.100 0.000 1.042 117 V CB -1.303 30.543 31.823 0.039 0.000 0.650 117 V HN 0.622 nan 8.190 nan 0.000 0.450 118 G N -1.892 106.968 108.800 0.100 0.000 2.511 118 G HA2 -0.116 3.845 3.960 0.000 0.000 0.217 118 G HA3 -0.116 3.845 3.960 0.000 0.000 0.217 118 G C 0.993 175.776 174.900 -0.196 0.000 1.133 118 G CA 0.313 45.394 45.100 -0.033 0.000 0.792 118 G HN 0.663 nan 8.290 nan 0.000 0.539 119 H N -1.081 118.049 119.070 0.100 0.000 2.562 119 H HA 0.191 4.747 4.556 0.001 0.000 0.249 119 H C 0.872 176.261 175.328 0.100 0.000 1.195 119 H CA -0.820 55.277 56.048 0.083 0.000 0.938 119 H CB 0.175 29.968 29.762 0.051 0.000 1.891 119 H HN 0.254 nan 8.280 nan 0.000 0.595 120 F N 2.515 122.506 119.950 0.069 0.000 2.065 120 F HA -0.244 4.283 4.527 0.000 0.000 0.298 120 F C 1.695 177.517 175.800 0.036 0.000 1.112 120 F CA 1.789 59.815 58.000 0.044 0.000 1.212 120 F CB 0.205 39.215 39.000 0.016 0.000 0.975 120 F HN 0.076 nan 8.300 nan 0.000 0.476 121 D N 0.326 120.753 120.400 0.046 0.000 2.117 121 D HA -0.132 4.508 4.640 0.000 0.000 0.198 121 D C 2.393 178.633 176.300 -0.100 0.000 0.982 121 D CA 1.431 55.390 54.000 -0.069 0.000 0.828 121 D CB -0.721 40.113 40.800 0.056 0.000 0.967 121 D HN 0.401 nan 8.370 nan 0.000 0.464 122 A N 0.680 123.490 122.820 -0.017 0.000 1.877 122 A HA -0.143 4.177 4.320 0.000 0.000 0.216 122 A C 2.550 180.102 177.584 -0.054 0.000 1.186 122 A CA 1.361 53.395 52.037 -0.004 0.000 0.620 122 A CB -0.788 18.254 19.000 0.070 0.000 0.822 122 A HN 0.145 nan 8.150 nan 0.000 0.443 123 V N 0.113 119.986 119.914 -0.069 0.000 2.358 123 V HA -0.240 3.880 4.120 0.000 0.000 0.246 123 V C 2.652 178.641 176.094 -0.177 0.000 1.047 123 V CA 2.234 64.477 62.300 -0.095 0.000 1.035 123 V CB -0.850 30.940 31.823 -0.054 0.000 0.658 123 V HN 0.684 nan 8.190 nan 0.000 0.452 124 R N 0.430 120.727 120.500 -0.339 0.000 2.081 124 R HA -0.163 4.178 4.340 0.000 0.000 0.235 124 R C 2.242 178.424 176.300 -0.196 0.000 1.131 124 R CA 1.729 57.613 56.100 -0.360 0.000 0.960 124 R CB -0.411 29.525 30.300 -0.607 0.000 0.856 124 R HN 0.476 nan 8.270 nan 0.000 0.436 125 A N 0.609 123.337 122.820 -0.153 0.000 1.930 125 A HA -0.019 4.302 4.320 0.000 0.000 0.217 125 A C 2.335 179.879 177.584 -0.067 0.000 1.175 125 A CA 1.416 53.399 52.037 -0.090 0.000 0.627 125 A CB -0.642 18.320 19.000 -0.063 0.000 0.815 125 A HN 0.534 nan 8.150 nan 0.000 0.443 126 A N -0.953 121.828 122.820 -0.065 0.000 1.933 126 A HA -0.156 4.164 4.320 0.000 0.000 0.218 126 A C 2.277 179.833 177.584 -0.046 0.000 1.175 126 A CA 1.634 53.644 52.037 -0.045 0.000 0.628 126 A CB -1.225 17.752 19.000 -0.038 0.000 0.814 126 A HN 0.585 nan 8.150 nan 0.000 0.444 127 C N -0.702 118.560 119.300 -0.063 0.000 2.432 127 C HA -0.059 4.401 4.460 0.000 0.000 0.277 127 C C 2.732 177.693 174.990 -0.047 0.000 1.249 127 C CA 1.288 60.273 59.018 -0.055 0.000 1.725 127 C CB -0.701 26.995 27.740 -0.073 0.000 2.028 127 C HN 0.560 nan 8.230 nan 0.000 0.477 128 K N 0.866 121.232 120.400 -0.056 0.000 2.057 128 K HA -0.177 4.143 4.320 0.000 0.000 0.207 128 K C 2.145 178.726 176.600 -0.032 0.000 1.049 128 K CA 1.466 57.727 56.287 -0.044 0.000 0.931 128 K CB -0.604 31.867 32.500 -0.047 0.000 0.714 128 K HN 0.648 nan 8.250 nan 0.000 0.440 129 Q N 0.041 119.822 119.800 -0.032 0.000 2.079 129 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 129 Q C 2.235 178.222 176.000 -0.021 0.000 0.974 129 Q CA 1.067 56.855 55.803 -0.025 0.000 0.840 129 Q CB 0.048 28.772 28.738 -0.023 0.000 0.898 129 Q HN 0.247 nan 8.270 nan 0.000 0.430 130 L N 0.096 121.306 121.223 -0.021 0.000 2.109 130 L HA -0.055 4.285 4.340 0.000 0.000 0.207 130 L C 2.509 179.369 176.870 -0.016 0.000 1.086 130 L CA 0.893 55.723 54.840 -0.017 0.000 0.760 130 L CB -0.420 41.631 42.059 -0.014 0.000 0.910 130 L HN 0.249 nan 8.230 nan 0.000 0.437 131 A N -0.250 122.559 122.820 -0.017 0.000 1.930 131 A HA -0.213 4.107 4.320 0.000 0.000 0.217 131 A C 1.854 179.429 177.584 -0.014 0.000 1.175 131 A CA 1.828 53.857 52.037 -0.014 0.000 0.627 131 A CB -0.461 18.529 19.000 -0.016 0.000 0.815 131 A HN 0.325 nan 8.150 nan 0.000 0.443 132 D N 0.017 120.407 120.400 -0.016 0.000 2.264 132 D HA 0.026 4.666 4.640 0.000 0.000 0.208 132 D C 1.646 177.937 176.300 -0.016 0.000 0.966 132 D CA 1.271 55.262 54.000 -0.015 0.000 0.864 132 D CB -0.171 40.620 40.800 -0.016 0.000 0.933 132 D HN 0.442 nan 8.370 nan 0.000 0.499 133 A N -0.527 122.282 122.820 -0.018 0.000 2.337 133 A HA 0.490 4.810 4.320 0.000 0.000 0.227 133 A C 1.608 179.176 177.584 -0.026 0.000 1.259 133 A CA 0.615 52.640 52.037 -0.021 0.000 0.870 133 A CB -0.247 18.740 19.000 -0.022 0.000 0.927 133 A HN 0.171 nan 8.150 nan 0.000 0.497 134 G N -1.083 107.705 108.800 -0.021 0.000 2.160 134 G HA2 -0.194 3.766 3.960 0.000 0.000 0.251 134 G HA3 -0.194 3.766 3.960 0.000 0.000 0.251 134 G C 0.076 174.963 174.900 -0.021 0.000 1.008 134 G CA 0.260 45.348 45.100 -0.021 0.000 0.724 134 G HN 0.825 nan 8.290 nan 0.000 0.514 135 V N 0.515 120.420 119.914 -0.016 0.000 2.407 135 V HA 0.466 4.587 4.120 0.000 0.000 0.278 135 V C 1.021 177.119 176.094 0.007 0.000 1.037 135 V CA -0.662 61.634 62.300 -0.006 0.000 0.900 135 V CB 1.560 33.378 31.823 -0.008 0.000 0.983 135 V HN 0.493 nan 8.190 nan 0.000 0.459 136 R N 4.210 124.723 120.500 0.022 0.000 2.288 136 R HA 0.404 4.744 4.340 0.000 0.000 0.330 136 R C -0.951 175.362 176.300 0.022 0.000 1.069 136 R CA -0.197 55.918 56.100 0.025 0.000 0.941 136 R CB 0.571 30.893 30.300 0.037 0.000 0.998 136 R HN 0.562 nan 8.270 nan 0.000 0.452 137 V N 3.820 123.743 119.914 0.014 0.000 2.509 137 V HA 0.310 4.430 4.120 0.000 0.000 0.284 137 V C 0.108 176.213 176.094 0.018 0.000 1.047 137 V CA -0.296 62.011 62.300 0.011 0.000 0.952 137 V CB 1.532 33.355 31.823 0.000 0.000 0.988 137 V HN 0.855 nan 8.190 nan 0.000 0.469 138 S N 4.796 120.508 115.700 0.021 0.000 2.542 138 S HA 0.789 5.259 4.470 0.000 0.000 0.293 138 S C -1.169 173.455 174.600 0.041 0.000 1.089 138 S CA -0.686 57.533 58.200 0.032 0.000 0.961 138 S CB 1.194 64.416 63.200 0.036 0.000 1.062 138 S HN 0.549 nan 8.310 nan 0.000 0.483 139 L N 3.981 125.236 121.223 0.053 0.000 2.333 139 L HA 0.539 4.880 4.340 0.000 0.000 0.280 139 L C -0.765 176.165 176.870 0.101 0.000 1.004 139 L CA -0.744 54.136 54.840 0.066 0.000 0.820 139 L CB 1.527 43.612 42.059 0.045 0.000 1.247 139 L HN 0.730 nan 8.230 nan 0.000 0.416 140 F N 6.296 126.225 119.950 -0.035 0.000 2.444 140 F HA 0.599 5.126 4.527 0.000 0.000 0.360 140 F C 0.026 175.813 175.800 -0.021 0.000 1.106 140 F CA -0.420 57.552 58.000 -0.045 0.000 1.170 140 F CB 0.405 39.353 39.000 -0.087 0.000 1.113 140 F HN 0.338 nan 8.300 nan 0.000 0.521 141 I N 2.130 122.383 120.570 -0.527 0.000 3.102 141 I HA 0.458 4.628 4.170 0.000 0.000 0.310 141 I C -1.281 174.611 176.117 -0.374 0.000 1.246 141 I CA -1.249 59.831 61.300 -0.367 0.000 0.979 141 I CB 1.939 39.856 38.000 -0.138 0.000 1.267 141 I HN 0.264 nan 8.210 nan 0.000 0.451 142 D N 3.863 124.132 120.400 -0.219 0.000 2.362 142 D HA 0.197 4.837 4.640 0.000 0.000 0.242 142 D C -2.200 174.029 176.300 -0.119 0.000 1.132 142 D CA -0.909 53.001 54.000 -0.151 0.000 0.907 142 D CB 0.694 41.431 40.800 -0.105 0.000 1.195 142 D HN 0.421 nan 8.370 nan 0.000 0.429 143 P HA 0.095 nan 4.420 nan 0.000 0.235 143 P C -0.864 176.392 177.300 -0.074 0.000 1.765 143 P CA 0.040 63.085 63.100 -0.091 0.000 1.034 143 P CB -0.379 31.262 31.700 -0.098 0.000 1.984 144 D N -0.111 120.251 120.400 -0.063 0.000 2.593 144 D HA 0.078 4.718 4.640 0.000 0.000 0.251 144 D C 1.047 177.325 176.300 -0.037 0.000 1.140 144 D CA -0.598 53.374 54.000 -0.047 0.000 0.855 144 D CB 1.515 42.291 40.800 -0.040 0.000 1.267 144 D HN -0.038 nan 8.370 nan 0.000 0.532 145 E N 2.806 122.985 120.200 -0.034 0.000 2.160 145 E HA -0.233 4.117 4.350 0.000 0.000 0.195 145 E C 1.580 178.169 176.600 -0.018 0.000 0.991 145 E CA 1.229 57.611 56.400 -0.030 0.000 0.810 145 E CB 0.103 29.785 29.700 -0.031 0.000 0.742 145 E HN 0.593 nan 8.360 nan 0.000 0.466 146 A N 0.630 123.441 122.820 -0.016 0.000 1.930 146 A HA -0.172 4.148 4.320 0.000 0.000 0.217 146 A C 2.089 179.675 177.584 0.003 0.000 1.175 146 A CA 1.030 53.061 52.037 -0.010 0.000 0.627 146 A CB -0.250 18.742 19.000 -0.014 0.000 0.815 146 A HN 0.214 nan 8.150 nan 0.000 0.443 147 Q N -0.236 119.565 119.800 0.003 0.000 2.083 147 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 147 Q C 2.154 178.171 176.000 0.027 0.000 0.969 147 Q CA 1.178 56.992 55.803 0.018 0.000 0.838 147 Q CB -0.413 28.325 28.738 -0.001 0.000 0.900 147 Q HN 0.760 nan 8.270 nan 0.000 0.436 148 I N 0.658 121.232 120.570 0.007 0.000 2.163 148 I HA -0.310 3.860 4.170 0.000 0.000 0.243 148 I C 2.622 178.772 176.117 0.055 0.000 1.085 148 I CA 1.222 62.531 61.300 0.016 0.000 1.347 148 I CB -0.273 37.718 38.000 -0.014 0.000 1.044 148 I HN 0.167 nan 8.210 nan 0.000 0.408 149 R N 0.685 121.213 120.500 0.047 0.000 2.073 149 R HA -0.152 4.188 4.340 0.000 0.000 0.234 149 R C 2.449 178.818 176.300 0.115 0.000 1.134 149 R CA 1.646 57.793 56.100 0.078 0.000 0.952 149 R CB -0.595 29.725 30.300 0.034 0.000 0.850 149 R HN 0.385 nan 8.270 nan 0.000 0.433 150 A N 1.326 124.197 122.820 0.086 0.000 1.908 150 A HA -0.144 4.176 4.320 0.000 0.000 0.218 150 A C 2.415 180.133 177.584 0.224 0.000 1.181 150 A CA 1.828 53.948 52.037 0.138 0.000 0.627 150 A CB -0.640 18.435 19.000 0.125 0.000 0.818 150 A HN 0.413 nan 8.150 nan 0.000 0.445 151 A N -1.032 121.881 122.820 0.154 0.000 1.892 151 A HA -0.288 4.032 4.320 0.000 0.000 0.218 151 A C 2.161 179.831 177.584 0.144 0.000 1.188 151 A CA 1.937 54.050 52.037 0.128 0.000 0.631 151 A CB -1.106 17.945 19.000 0.085 0.000 0.822 151 A HN 0.801 nan 8.150 nan 0.000 0.447 152 H N -0.116 118.996 119.070 0.069 0.000 2.387 152 H HA -0.103 4.454 4.556 0.000 0.000 0.299 152 H C 1.779 177.163 175.328 0.093 0.000 1.090 152 H CA 1.773 57.856 56.048 0.059 0.000 1.332 152 H CB 0.038 29.822 29.762 0.036 0.000 1.386 152 H HN 0.655 nan 8.280 nan 0.000 0.516 153 E N -0.169 120.044 120.200 0.021 0.000 2.268 153 E HA -0.103 4.248 4.350 0.000 0.000 0.195 153 E C 2.198 178.891 176.600 0.155 0.000 0.995 153 E CA 1.276 57.711 56.400 0.059 0.000 0.836 153 E CB 0.058 29.874 29.700 0.192 0.000 0.763 153 E HN 0.601 nan 8.360 nan 0.000 0.491 154 T N -2.789 111.831 114.554 0.111 0.000 2.995 154 T HA 0.036 4.386 4.350 0.000 0.000 0.269 154 T C 1.729 176.364 174.700 -0.108 0.000 1.091 154 T CA 0.819 62.853 62.100 -0.110 0.000 1.128 154 T CB 0.072 68.860 68.868 -0.133 0.000 0.891 154 T HN 0.304 nan 8.240 nan 0.000 0.492 155 G N 1.083 109.827 108.800 -0.093 0.000 2.176 155 G HA2 -0.015 3.946 3.960 0.000 0.000 0.232 155 G HA3 -0.015 3.946 3.960 0.000 0.000 0.232 155 G C 0.306 175.182 174.900 -0.040 0.000 0.986 155 G CA -0.070 44.979 45.100 -0.085 0.000 0.643 155 G HN 1.245 nan 8.290 nan 0.000 0.522 156 A N 1.068 123.875 122.820 -0.023 0.000 2.520 156 A HA 0.591 4.911 4.320 0.000 0.000 0.245 156 A C 0.004 177.609 177.584 0.034 0.000 1.072 156 A CA 0.057 52.097 52.037 0.005 0.000 0.761 156 A CB 0.496 19.504 19.000 0.012 0.000 1.004 156 A HN 0.182 nan 8.150 nan 0.000 0.499 157 P HA 0.062 nan 4.420 nan 0.000 0.231 157 P C 0.001 177.328 177.300 0.046 0.000 1.168 157 P CA 0.662 63.789 63.100 0.046 0.000 0.779 157 P CB 0.124 31.844 31.700 0.032 0.000 0.844 158 V N 1.599 121.536 119.914 0.038 0.000 2.823 158 V HA 0.433 4.553 4.120 0.000 0.000 0.312 158 V C 0.239 176.355 176.094 0.036 0.000 1.072 158 V CA -1.050 61.270 62.300 0.033 0.000 0.937 158 V CB 2.431 34.271 31.823 0.028 0.000 1.013 158 V HN -0.079 nan 8.190 nan 0.000 0.430 159 I N 0.076 120.663 120.570 0.029 0.000 2.689 159 I HA 0.790 4.961 4.170 0.000 0.000 0.299 159 I C -0.662 175.470 176.117 0.025 0.000 1.059 159 I CA -0.624 60.691 61.300 0.025 0.000 1.055 159 I CB 2.246 40.252 38.000 0.009 0.000 1.243 159 I HN 0.718 nan 8.210 nan 0.000 0.425 160 E N 5.608 125.835 120.200 0.044 0.000 2.165 160 E HA 0.505 4.856 4.350 0.000 0.000 0.266 160 E C -1.526 175.067 176.600 -0.013 0.000 0.889 160 E CA -0.761 55.681 56.400 0.070 0.000 0.756 160 E CB 1.758 31.569 29.700 0.185 0.000 1.131 160 E HN 0.678 nan 8.360 nan 0.000 0.411 161 L N 3.698 124.902 121.223 -0.032 0.000 2.349 161 L HA 0.186 4.526 4.340 0.000 0.000 0.275 161 L C 0.360 177.198 176.870 -0.054 0.000 1.115 161 L CA -0.684 54.100 54.840 -0.094 0.000 0.820 161 L CB 0.587 42.602 42.059 -0.073 0.000 1.135 161 L HN 0.568 nan 8.230 nan 0.000 0.445 162 H N 2.323 121.204 119.070 -0.314 0.000 3.089 162 H HA 0.063 4.620 4.556 0.000 0.000 0.262 162 H C 0.643 175.946 175.328 -0.041 0.000 1.160 162 H CA -0.487 55.420 56.048 -0.235 0.000 1.482 162 H CB 0.581 30.064 29.762 -0.464 0.000 1.511 162 H HN 0.640 nan 8.280 nan 0.000 0.483 163 T N 0.241 115.019 114.554 0.374 0.000 3.169 163 T HA 0.079 4.430 4.350 0.000 0.000 0.250 163 T C 2.110 177.019 174.700 0.349 0.000 1.111 163 T CA 0.162 62.432 62.100 0.284 0.000 1.010 163 T CB 0.129 69.140 68.868 0.239 0.000 0.984 163 T HN 0.536 nan 8.240 nan 0.000 0.537 164 G N 1.844 110.878 108.800 0.389 0.000 2.432 164 G HA2 -0.155 3.806 3.960 0.000 0.000 0.219 164 G HA3 -0.155 3.806 3.960 0.000 0.000 0.219 164 G C 1.794 176.741 174.900 0.078 0.000 1.135 164 G CA 0.061 45.342 45.100 0.302 0.000 0.767 164 G HN 0.452 nan 8.290 nan 0.000 0.550 165 R N -1.127 119.351 120.500 -0.038 0.000 2.062 165 R HA -0.023 4.318 4.340 0.000 0.000 0.229 165 R C 2.263 178.592 176.300 0.049 0.000 1.128 165 R CA 1.158 57.248 56.100 -0.018 0.000 0.960 165 R CB -0.509 29.761 30.300 -0.049 0.000 0.855 165 R HN 0.515 nan 8.270 nan 0.000 0.432 166 Y N 0.962 121.261 120.300 -0.003 0.000 2.114 166 Y HA -0.303 4.248 4.550 0.000 0.000 0.282 166 Y C 2.148 178.058 175.900 0.016 0.000 1.165 166 Y CA 1.756 59.873 58.100 0.029 0.000 1.148 166 Y CB -0.323 38.171 38.460 0.056 0.000 0.972 166 Y HN 0.070 nan 8.280 nan 0.000 0.504 167 A N -0.128 122.649 122.820 -0.072 0.000 1.933 167 A HA -0.157 4.163 4.320 0.000 0.000 0.218 167 A C 1.533 179.021 177.584 -0.159 0.000 1.175 167 A CA 1.889 53.817 52.037 -0.183 0.000 0.628 167 A CB -0.570 18.453 19.000 0.038 0.000 0.814 167 A HN 0.594 nan 8.150 nan 0.000 0.444 168 D N -0.049 120.292 120.400 -0.098 0.000 2.342 168 D HA 0.356 4.996 4.640 0.000 0.000 0.221 168 D C 0.558 176.685 176.300 -0.288 0.000 1.101 168 D CA 0.522 54.434 54.000 -0.147 0.000 0.837 168 D CB -0.066 40.682 40.800 -0.085 0.000 0.938 168 D HN 0.414 nan 8.370 nan 0.000 0.508 169 A N 0.690 123.381 122.820 -0.215 0.000 2.540 169 A HA -0.056 4.264 4.320 0.000 0.000 0.239 169 A C 0.970 178.439 177.584 -0.192 0.000 1.061 169 A CA 0.222 52.163 52.037 -0.160 0.000 0.758 169 A CB 0.102 19.049 19.000 -0.089 0.000 0.991 169 A HN 0.293 nan 8.150 nan 0.000 0.502 170 H N 0.886 119.950 119.070 -0.009 0.000 2.548 170 H HA 0.054 4.611 4.556 0.001 0.000 0.268 170 H C -0.266 175.060 175.328 -0.004 0.000 0.975 170 H CA 1.226 57.273 56.048 -0.002 0.000 1.195 170 H CB 0.269 30.034 29.762 0.004 0.000 1.397 170 H HN 0.965 nan 8.280 nan 0.000 0.572 171 D N -2.529 117.924 120.400 0.089 0.000 2.671 171 D HA 0.354 4.995 4.640 0.000 0.000 0.273 171 D C 0.645 176.960 176.300 0.024 0.000 1.264 171 D CA -0.278 53.752 54.000 0.049 0.000 0.788 171 D CB 0.571 41.405 40.800 0.056 0.000 1.324 171 D HN -0.145 nan 8.370 nan 0.000 0.424 172 A N 0.366 123.196 122.820 0.015 0.000 1.933 172 A HA 0.143 4.463 4.320 0.000 0.000 0.218 172 A C 2.213 179.812 177.584 0.025 0.000 1.175 172 A CA 2.390 54.432 52.037 0.009 0.000 0.628 172 A CB -1.385 17.617 19.000 0.003 0.000 0.814 172 A HN 0.775 nan 8.150 nan 0.000 0.444 173 A N -0.370 122.468 122.820 0.030 0.000 1.858 173 A HA -0.211 4.109 4.320 0.000 0.000 0.216 173 A C 2.072 179.688 177.584 0.054 0.000 1.190 173 A CA 1.845 53.905 52.037 0.039 0.000 0.617 173 A CB -0.624 18.396 19.000 0.033 0.000 0.827 173 A HN 0.653 nan 8.150 nan 0.000 0.443 174 E N -0.651 119.583 120.200 0.057 0.000 2.077 174 E HA -0.295 4.055 4.350 0.000 0.000 0.193 174 E C 2.239 178.888 176.600 0.081 0.000 0.989 174 E CA 1.478 57.920 56.400 0.070 0.000 0.800 174 E CB -0.172 29.579 29.700 0.085 0.000 0.746 174 E HN 0.761 nan 8.360 nan 0.000 0.452 175 Q N 0.431 120.266 119.800 0.058 0.000 2.124 175 Q HA -0.269 4.071 4.340 0.000 0.000 0.202 175 Q C 2.175 178.299 176.000 0.206 0.000 0.977 175 Q CA 1.968 57.813 55.803 0.071 0.000 0.850 175 Q CB -0.051 28.661 28.738 -0.044 0.000 0.901 175 Q HN 0.306 nan 8.270 nan 0.000 0.429 176 Q N -0.213 119.675 119.800 0.147 0.000 2.079 176 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 176 Q C 2.042 178.179 176.000 0.227 0.000 0.974 176 Q CA 1.222 57.134 55.803 0.181 0.000 0.840 176 Q CB 0.107 28.901 28.738 0.093 0.000 0.898 176 Q HN 0.311 nan 8.270 nan 0.000 0.430 177 R N -0.032 120.559 120.500 0.152 0.000 2.081 177 R HA -0.112 4.229 4.340 0.000 0.000 0.235 177 R C 2.206 178.579 176.300 0.123 0.000 1.131 177 R CA 1.483 57.653 56.100 0.117 0.000 0.960 177 R CB 0.004 30.350 30.300 0.077 0.000 0.856 177 R HN 0.275 nan 8.270 nan 0.000 0.436 178 E N -0.035 120.260 120.200 0.159 0.000 2.150 178 E HA -0.191 4.159 4.350 0.000 0.000 0.193 178 E C 1.683 178.390 176.600 0.179 0.000 0.985 178 E CA 0.847 57.343 56.400 0.160 0.000 0.814 178 E CB -0.214 29.604 29.700 0.198 0.000 0.752 178 E HN 0.281 nan 8.360 nan 0.000 0.466 179 F N 2.336 122.369 119.950 0.139 0.000 2.134 179 F HA -0.160 4.367 4.527 0.000 0.000 0.299 179 F C 2.033 177.806 175.800 -0.044 0.000 1.097 179 F CA 1.572 59.567 58.000 -0.009 0.000 1.264 179 F CB 0.031 39.067 39.000 0.060 0.000 1.001 179 F HN -0.045 nan 8.300 nan 0.000 0.479 180 E N -0.056 120.157 120.200 0.022 0.000 2.110 180 E HA -0.221 4.130 4.350 0.000 0.000 0.193 180 E C 2.300 178.805 176.600 -0.158 0.000 0.988 180 E CA 1.149 57.501 56.400 -0.080 0.000 0.804 180 E CB -0.187 29.543 29.700 0.051 0.000 0.745 180 E HN 0.456 nan 8.360 nan 0.000 0.458 181 R N 0.308 120.745 120.500 -0.106 0.000 2.081 181 R HA -0.114 4.227 4.340 0.000 0.000 0.235 181 R C 2.321 178.522 176.300 -0.166 0.000 1.131 181 R CA 0.938 56.975 56.100 -0.105 0.000 0.960 181 R CB -0.128 30.137 30.300 -0.059 0.000 0.856 181 R HN 0.177 nan 8.270 nan 0.000 0.436 182 I N 0.540 120.962 120.570 -0.245 0.000 2.202 182 I HA -0.179 3.991 4.170 0.000 0.000 0.242 182 I C 2.567 178.481 176.117 -0.338 0.000 1.091 182 I CA 1.218 62.345 61.300 -0.288 0.000 1.368 182 I CB -1.352 36.428 38.000 -0.367 0.000 1.058 182 I HN 0.140 nan 8.210 nan 0.000 0.410 183 A N 0.716 123.228 122.820 -0.513 0.000 1.892 183 A HA -0.252 4.068 4.320 0.000 0.000 0.218 183 A C 2.432 179.875 177.584 -0.235 0.000 1.188 183 A CA 2.796 54.575 52.037 -0.430 0.000 0.631 183 A CB -1.208 17.464 19.000 -0.546 0.000 0.822 183 A HN 0.432 nan 8.150 nan 0.000 0.447 184 T N -0.447 113.991 114.554 -0.193 0.000 2.777 184 T HA -0.008 4.342 4.350 0.000 0.000 0.266 184 T C 1.974 176.608 174.700 -0.110 0.000 1.040 184 T CA 1.404 63.430 62.100 -0.122 0.000 1.141 184 T CB -0.665 68.146 68.868 -0.095 0.000 0.868 184 T HN 0.617 nan 8.240 nan 0.000 0.444 185 G N 1.150 109.877 108.800 -0.122 0.000 2.440 185 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 185 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 185 G C 1.706 176.547 174.900 -0.099 0.000 1.154 185 G CA 0.902 45.940 45.100 -0.103 0.000 0.767 185 G HN 0.423 nan 8.290 nan 0.000 0.552 186 V N 1.398 121.240 119.914 -0.120 0.000 2.287 186 V HA -0.189 3.931 4.120 0.000 0.000 0.248 186 V C 2.638 178.681 176.094 -0.085 0.000 1.053 186 V CA 2.301 64.539 62.300 -0.103 0.000 1.027 186 V CB -0.468 31.282 31.823 -0.122 0.000 0.646 186 V HN 0.280 nan 8.190 nan 0.000 0.447 187 D N 0.333 120.680 120.400 -0.089 0.000 2.104 187 D HA -0.157 4.483 4.640 0.000 0.000 0.194 187 D C 2.226 178.485 176.300 -0.067 0.000 0.994 187 D CA 1.773 55.731 54.000 -0.071 0.000 0.830 187 D CB -0.464 40.295 40.800 -0.068 0.000 0.959 187 D HN 0.444 nan 8.370 nan 0.000 0.452 188 A N 0.678 123.456 122.820 -0.070 0.000 1.883 188 A HA -0.057 4.264 4.320 0.000 0.000 0.217 188 A C 2.398 179.938 177.584 -0.074 0.000 1.186 188 A CA 2.280 54.277 52.037 -0.067 0.000 0.624 188 A CB -1.133 17.830 19.000 -0.061 0.000 0.822 188 A HN 0.319 nan 8.150 nan 0.000 0.444 189 G N -0.310 108.449 108.800 -0.068 0.000 2.402 189 G HA2 -0.142 3.819 3.960 0.000 0.000 0.216 189 G HA3 -0.142 3.819 3.960 0.000 0.000 0.216 189 G C 1.505 176.363 174.900 -0.071 0.000 1.162 189 G CA 1.029 46.091 45.100 -0.064 0.000 0.777 189 G HN 0.468 nan 8.290 nan 0.000 0.539 190 I N 1.345 121.877 120.570 -0.063 0.000 2.493 190 I HA -0.103 4.067 4.170 0.000 0.000 0.254 190 I C 3.108 179.184 176.117 -0.068 0.000 1.160 190 I CA 0.697 61.963 61.300 -0.057 0.000 1.445 190 I CB -0.016 37.956 38.000 -0.047 0.000 1.086 190 I HN 0.241 nan 8.210 nan 0.000 0.433 191 A N 0.376 123.150 122.820 -0.077 0.000 2.121 191 A HA -0.040 4.280 4.320 0.000 0.000 0.218 191 A C 2.067 179.579 177.584 -0.120 0.000 1.154 191 A CA 1.091 53.079 52.037 -0.082 0.000 0.679 191 A CB -0.427 18.530 19.000 -0.073 0.000 0.795 191 A HN 0.447 nan 8.150 nan 0.000 0.458 192 L N -1.865 119.252 121.223 -0.177 0.000 2.640 192 L HA 0.283 4.623 4.340 0.000 0.000 0.230 192 L C 1.537 178.237 176.870 -0.282 0.000 1.123 192 L CA 0.540 55.175 54.840 -0.342 0.000 0.900 192 L CB 0.230 41.954 42.059 -0.558 0.000 1.146 192 L HN 0.517 nan 8.230 nan 0.000 0.484 193 G N 0.410 109.134 108.800 -0.126 0.000 2.157 193 G HA2 -0.234 3.726 3.960 0.000 0.000 0.239 193 G HA3 -0.234 3.726 3.960 0.000 0.000 0.239 193 G C 0.125 175.020 174.900 -0.008 0.000 0.982 193 G CA -0.363 44.709 45.100 -0.046 0.000 0.650 193 G HN 0.170 nan 8.290 nan 0.000 0.527 194 L N -0.021 121.189 121.223 -0.022 0.000 2.395 194 L HA 0.564 4.905 4.340 0.000 0.000 0.269 194 L C 0.771 177.642 176.870 0.001 0.000 1.133 194 L CA -0.806 54.042 54.840 0.015 0.000 0.812 194 L CB 0.791 42.861 42.059 0.018 0.000 1.125 194 L HN -0.075 nan 8.230 nan 0.000 0.452 195 K N 1.517 121.924 120.400 0.011 0.000 2.249 195 K HA 0.377 4.697 4.320 0.000 0.000 0.280 195 K C -0.759 175.841 176.600 0.000 0.000 1.033 195 K CA -0.136 56.153 56.287 0.003 0.000 0.946 195 K CB 1.427 33.932 32.500 0.009 0.000 1.005 195 K HN 0.349 nan 8.250 nan 0.000 0.469 196 V N 3.382 123.290 119.914 -0.011 0.000 2.487 196 V HA 0.584 4.704 4.120 0.000 0.000 0.298 196 V C -1.094 174.992 176.094 -0.013 0.000 1.028 196 V CA -0.631 61.660 62.300 -0.015 0.000 0.860 196 V CB 1.562 33.365 31.823 -0.033 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 N N 3.880 122.580 118.700 0.000 0.000 2.471 197 N HA 0.973 5.713 4.740 0.000 0.000 0.288 197 N C -0.251 175.269 175.510 0.016 0.000 1.220 197 N CA 0.140 53.196 53.050 0.009 0.000 0.893 197 N CB 2.094 40.596 38.487 0.025 0.000 1.256 197 N HN 1.159 nan 8.380 nan 0.000 0.534 198 A N -1.786 121.050 122.820 0.026 0.000 2.529 198 A HA 0.830 5.150 4.320 0.000 0.000 0.296 198 A C 0.274 177.904 177.584 0.075 0.000 1.205 198 A CA 0.092 52.160 52.037 0.052 0.000 0.671 198 A CB 0.937 19.941 19.000 0.007 0.000 1.301 198 A HN 0.791 nan 8.150 nan 0.000 0.450 199 G N -1.642 107.227 108.800 0.115 0.000 3.246 199 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 199 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 199 G C 0.128 175.100 174.900 0.122 0.000 0.978 199 G CA 0.236 45.387 45.100 0.086 0.000 0.825 199 G HN 1.166 nan 8.290 nan 0.000 0.546 200 H N 1.477 120.619 119.070 0.119 0.000 3.107 200 H HA 0.351 4.908 4.556 0.001 0.000 0.301 200 H C 1.600 177.021 175.328 0.156 0.000 0.981 200 H CA 2.100 58.224 56.048 0.126 0.000 1.443 200 H CB 0.377 30.246 29.762 0.179 0.000 1.479 200 H HN 1.261 nan 8.280 nan 0.000 0.564 201 G N 4.629 113.424 108.800 -0.009 0.000 2.184 201 G HA2 -0.261 3.700 3.960 0.000 0.000 0.264 201 G HA3 -0.261 3.700 3.960 0.000 0.000 0.264 201 G C 0.487 175.402 174.900 0.025 0.000 0.975 201 G CA 0.340 45.488 45.100 0.080 0.000 0.642 201 G HN 0.585 nan 8.290 nan 0.000 0.536 202 L N 0.850 122.079 121.223 0.010 0.000 2.417 202 L HA 0.645 4.985 4.340 0.000 0.000 0.268 202 L C 0.999 177.821 176.870 -0.080 0.000 1.158 202 L CA -0.166 54.628 54.840 -0.078 0.000 0.819 202 L CB 0.644 42.692 42.059 -0.019 0.000 1.112 202 L HN 0.632 nan 8.230 nan 0.000 0.458 203 H N -0.580 118.469 119.070 -0.035 0.000 3.161 203 H HA 0.265 4.822 4.556 0.000 0.000 0.285 203 H C -0.329 174.904 175.328 -0.158 0.000 1.588 203 H CA -0.855 55.130 56.048 -0.104 0.000 1.218 203 H CB 0.209 29.999 29.762 0.048 0.000 1.841 203 H HN 0.300 nan 8.280 nan 0.000 0.623 204 Y N -0.494 119.949 120.300 0.238 0.000 2.561 204 Y HA 0.057 4.608 4.550 0.001 0.000 0.291 204 Y C 1.872 177.827 175.900 0.092 0.000 1.141 204 Y CA 1.384 59.515 58.100 0.052 0.000 1.303 204 Y CB 0.319 38.689 38.460 -0.150 0.000 1.015 204 Y HN 0.831 nan 8.280 nan 0.000 0.547 205 T N -3.924 110.841 114.554 0.353 0.000 3.040 205 T HA 0.071 4.422 4.350 0.000 0.000 0.266 205 T C 0.943 175.759 174.700 0.193 0.000 1.005 205 T CA 0.318 62.548 62.100 0.216 0.000 0.906 205 T CB -0.293 68.657 68.868 0.136 0.000 1.082 205 T HN 0.303 nan 8.240 nan 0.000 0.531 206 N N 0.289 119.083 118.700 0.156 0.000 2.171 206 N HA 0.148 4.888 4.740 0.000 0.000 0.212 206 N C 1.244 176.816 175.510 0.103 0.000 1.184 206 N CA -0.119 52.947 53.050 0.026 0.000 0.888 206 N CB 0.065 38.399 38.487 -0.256 0.000 1.038 206 N HN 0.199 nan 8.380 nan 0.000 0.517 207 V N 0.399 120.338 119.914 0.042 0.000 2.871 207 V HA -0.068 4.052 4.120 0.000 0.000 0.256 207 V C 1.753 177.871 176.094 0.040 0.000 1.082 207 V CA 1.625 63.939 62.300 0.023 0.000 1.105 207 V CB -0.271 31.517 31.823 -0.059 0.000 0.713 207 V HN 0.153 nan 8.190 nan 0.000 0.473 208 Q N 0.647 120.476 119.800 0.048 0.000 2.050 208 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 208 Q C 2.365 178.388 176.000 0.038 0.000 0.980 208 Q CA 2.211 58.034 55.803 0.034 0.000 0.840 208 Q CB -0.735 28.021 28.738 0.029 0.000 0.898 208 Q HN 0.688 nan 8.270 nan 0.000 0.424 209 A N 0.421 123.269 122.820 0.048 0.000 1.940 209 A HA -0.174 4.146 4.320 0.000 0.000 0.219 209 A C 1.877 179.564 177.584 0.171 0.000 1.176 209 A CA 1.348 53.404 52.037 0.032 0.000 0.631 209 A CB -0.534 18.403 19.000 -0.105 0.000 0.814 209 A HN 0.290 nan 8.150 nan 0.000 0.446 210 I N -0.213 120.423 120.570 0.109 0.000 2.286 210 I HA -0.134 4.036 4.170 0.000 0.000 0.245 210 I C 2.897 179.030 176.117 0.026 0.000 1.104 210 I CA 1.204 62.529 61.300 0.041 0.000 1.397 210 I CB -1.719 36.247 38.000 -0.056 0.000 1.072 210 I HN 0.335 nan 8.210 nan 0.000 0.417 211 A N 0.999 123.832 122.820 0.022 0.000 1.972 211 A HA -0.094 4.226 4.320 0.000 0.000 0.219 211 A C 2.465 180.060 177.584 0.018 0.000 1.169 211 A CA 1.763 53.805 52.037 0.009 0.000 0.635 211 A CB -0.673 18.327 19.000 0.001 0.000 0.810 211 A HN 0.404 nan 8.150 nan 0.000 0.446 212 A N -0.608 122.235 122.820 0.039 0.000 2.121 212 A HA 0.237 4.557 4.320 0.000 0.000 0.218 212 A C 0.974 178.588 177.584 0.049 0.000 1.154 212 A CA 0.188 52.251 52.037 0.043 0.000 0.679 212 A CB -0.478 18.551 19.000 0.049 0.000 0.795 212 A HN 0.446 nan 8.150 nan 0.000 0.458 213 L N 0.439 121.693 121.223 0.051 0.000 2.433 213 L HA 0.128 4.469 4.340 0.000 0.000 0.275 213 L C -1.543 175.324 176.870 -0.005 0.000 1.128 213 L CA -1.482 53.368 54.840 0.018 0.000 0.875 213 L CB 0.760 42.800 42.059 -0.032 0.000 1.171 213 L HN 0.099 nan 8.230 nan 0.000 0.463 214 P HA -0.113 nan 4.420 nan 0.000 0.220 214 P C 1.420 178.710 177.300 -0.018 0.000 1.148 214 P CA 0.860 63.954 63.100 -0.009 0.000 0.803 214 P CB 0.279 31.975 31.700 -0.007 0.000 0.782 215 G N -0.872 107.911 108.800 -0.029 0.000 2.650 215 G HA2 -0.044 3.916 3.960 0.000 0.000 0.214 215 G HA3 -0.044 3.916 3.960 0.000 0.000 0.214 215 G C 0.589 175.468 174.900 -0.034 0.000 1.136 215 G CA -0.124 44.956 45.100 -0.034 0.000 0.789 215 G HN 0.245 nan 8.290 nan 0.000 0.536 216 I N 1.544 122.093 120.570 -0.036 0.000 2.452 216 I HA 0.204 4.374 4.170 0.000 0.000 0.287 216 I C 1.597 177.702 176.117 -0.022 0.000 1.079 216 I CA -0.444 60.836 61.300 -0.033 0.000 1.387 216 I CB 1.717 39.694 38.000 -0.038 0.000 1.404 216 I HN 0.101 nan 8.210 nan 0.000 0.522 217 A N 5.608 128.417 122.820 -0.017 0.000 1.903 217 A HA 0.056 4.376 4.320 0.000 0.000 0.213 217 A C 0.806 178.383 177.584 -0.013 0.000 1.185 217 A CA 0.832 52.861 52.037 -0.013 0.000 0.628 217 A CB 0.083 19.078 19.000 -0.008 0.000 0.830 217 A HN 0.753 nan 8.150 nan 0.000 0.446 218 E N -0.919 119.274 120.200 -0.012 0.000 2.335 218 E HA 0.549 4.899 4.350 0.000 0.000 0.280 218 E C -1.927 174.667 176.600 -0.011 0.000 0.918 218 E CA -0.575 55.817 56.400 -0.012 0.000 0.765 218 E CB 1.290 30.984 29.700 -0.009 0.000 1.218 218 E HN 0.219 nan 8.360 nan 0.000 0.425 219 L N 3.668 124.880 121.223 -0.018 0.000 2.287 219 L HA 0.486 4.826 4.340 0.000 0.000 0.287 219 L C -0.499 176.357 176.870 -0.023 0.000 1.022 219 L CA -0.970 53.859 54.840 -0.017 0.000 0.814 219 L CB 1.388 43.430 42.059 -0.029 0.000 1.217 219 L HN 0.420 nan 8.230 nan 0.000 0.420 220 N N 5.585 124.279 118.700 -0.010 0.000 2.527 220 N HA 0.505 5.245 4.740 0.000 0.000 0.236 220 N C -0.792 174.698 175.510 -0.033 0.000 0.999 220 N CA -0.105 52.933 53.050 -0.021 0.000 0.935 220 N CB 1.697 40.176 38.487 -0.013 0.000 1.132 220 N HN 0.458 nan 8.380 nan 0.000 0.511 221 I N 0.179 120.718 120.570 -0.052 0.000 2.509 221 I HA 0.430 4.600 4.170 0.000 0.000 0.293 221 I C 1.089 177.169 176.117 -0.060 0.000 1.020 221 I CA -0.666 60.595 61.300 -0.064 0.000 1.088 221 I CB 2.268 40.213 38.000 -0.093 0.000 1.267 221 I HN 0.428 nan 8.210 nan 0.000 0.430 222 G N 2.547 111.311 108.800 -0.060 0.000 2.446 222 G HA2 -0.029 3.931 3.960 0.000 0.000 0.202 222 G HA3 -0.029 3.931 3.960 0.000 0.000 0.202 222 G C 1.258 176.173 174.900 0.025 0.000 1.842 222 G CA 0.202 45.268 45.100 -0.056 0.000 0.703 222 G HN 0.700 nan 8.290 nan 0.000 0.731 223 H N 1.268 120.306 119.070 -0.053 0.000 2.352 223 H HA -0.076 4.481 4.556 0.001 0.000 0.299 223 H C 2.654 178.086 175.328 0.173 0.000 1.097 223 H CA 1.763 57.886 56.048 0.124 0.000 1.311 223 H CB -0.088 29.800 29.762 0.211 0.000 1.377 223 H HN 0.271 nan 8.280 nan 0.000 0.504 224 A N 1.075 123.980 122.820 0.142 0.000 1.940 224 A HA -0.123 4.197 4.320 0.000 0.000 0.219 224 A C 2.699 180.423 177.584 0.233 0.000 1.176 224 A CA 1.421 53.561 52.037 0.172 0.000 0.631 224 A CB -0.676 18.433 19.000 0.181 0.000 0.814 224 A HN 0.469 nan 8.150 nan 0.000 0.446 225 I N -0.536 120.121 120.570 0.146 0.000 2.286 225 I HA -0.171 3.999 4.170 0.000 0.000 0.245 225 I C 2.267 178.503 176.117 0.198 0.000 1.104 225 I CA 0.954 62.352 61.300 0.164 0.000 1.397 225 I CB -0.261 37.700 38.000 -0.065 0.000 1.072 225 I HN 0.158 nan 8.210 nan 0.000 0.417 226 V N 1.133 121.171 119.914 0.207 0.000 2.307 226 V HA -0.249 3.872 4.120 0.000 0.000 0.245 226 V C 2.756 178.914 176.094 0.106 0.000 1.045 226 V CA 1.890 64.342 62.300 0.253 0.000 1.024 226 V CB -1.148 30.802 31.823 0.212 0.000 0.651 226 V HN 0.462 nan 8.190 nan 0.000 0.449 227 A N -0.413 122.383 122.820 -0.039 0.000 1.902 227 A HA -0.304 4.017 4.320 0.000 0.000 0.217 227 A C 2.163 179.869 177.584 0.203 0.000 1.181 227 A CA 2.391 54.426 52.037 -0.003 0.000 0.623 227 A CB -0.816 18.121 19.000 -0.105 0.000 0.818 227 A HN 0.693 nan 8.150 nan 0.000 0.443 228 H N -0.065 119.067 119.070 0.104 0.000 2.357 228 H HA 0.121 4.678 4.556 0.000 0.000 0.301 228 H C 2.216 177.605 175.328 0.102 0.000 1.082 228 H CA 1.539 57.631 56.048 0.073 0.000 1.342 228 H CB -0.388 29.327 29.762 -0.079 0.000 1.389 228 H HN 0.375 nan 8.280 nan 0.000 0.511 229 A N 0.548 123.434 122.820 0.109 0.000 1.978 229 A HA -0.149 4.171 4.320 0.000 0.000 0.220 229 A C 2.702 180.299 177.584 0.022 0.000 1.170 229 A CA 2.097 54.182 52.037 0.079 0.000 0.636 229 A CB -1.281 17.908 19.000 0.316 0.000 0.810 229 A HN 0.478 nan 8.150 nan 0.000 0.448 230 V N -3.641 116.259 119.914 -0.024 0.000 2.392 230 V HA -0.228 3.892 4.120 0.000 0.000 0.249 230 V C 2.131 178.025 176.094 -0.333 0.000 1.059 230 V CA 2.276 64.452 62.300 -0.207 0.000 1.051 230 V CB -1.096 30.524 31.823 -0.340 0.000 0.658 230 V HN 0.384 nan 8.190 nan 0.000 0.455 231 F N -0.497 119.413 119.950 -0.066 0.000 2.473 231 F HA 0.292 4.819 4.527 -0.001 0.000 0.294 231 F C 2.221 177.939 175.800 -0.136 0.000 1.103 231 F CA 1.238 59.184 58.000 -0.089 0.000 1.442 231 F CB 0.095 39.044 39.000 -0.085 0.000 1.097 231 F HN 0.011 nan 8.300 nan 0.000 0.547 232 V N -1.235 118.643 119.914 -0.060 0.000 3.635 232 V HA 0.457 4.577 4.120 0.000 0.000 0.266 232 V C 0.575 176.613 176.094 -0.093 0.000 1.316 232 V CA 0.669 62.867 62.300 -0.169 0.000 1.060 232 V CB 0.109 31.598 31.823 -0.557 0.000 0.820 232 V HN 0.384 nan 8.190 nan 0.000 0.447 233 G N -1.181 107.597 108.800 -0.037 0.000 2.785 233 G HA2 -0.236 3.725 3.960 0.000 0.000 0.686 233 G HA3 -0.236 3.725 3.960 0.000 0.000 0.686 233 G C 0.067 175.027 174.900 0.101 0.000 1.155 233 G CA 0.059 45.184 45.100 0.043 0.000 0.760 233 G HN 0.271 nan 8.290 nan 0.000 0.624 234 W N 1.930 123.214 121.300 -0.026 0.000 2.335 234 W HA -0.163 4.497 4.660 -0.000 0.000 0.311 234 W C 1.843 178.373 176.519 0.019 0.000 1.213 234 W CA 2.559 59.906 57.345 0.002 0.000 1.274 234 W CB -0.133 29.329 29.460 0.004 0.000 1.148 234 W HN 0.872 nan 8.180 nan 0.000 0.498 235 D N 0.363 120.832 120.400 0.114 0.000 2.092 235 D HA -0.264 4.377 4.640 0.000 0.000 0.193 235 D C 1.795 178.059 176.300 -0.059 0.000 0.994 235 D CA 2.260 56.261 54.000 0.003 0.000 0.828 235 D CB -0.516 40.327 40.800 0.071 0.000 0.963 235 D HN -0.045 nan 8.370 nan 0.000 0.450 236 N N 0.179 118.863 118.700 -0.026 0.000 2.104 236 N HA -0.155 4.585 4.740 0.000 0.000 0.190 236 N C 1.754 177.251 175.510 -0.022 0.000 1.024 236 N CA 1.427 54.460 53.050 -0.028 0.000 0.853 236 N CB -0.624 37.839 38.487 -0.039 0.000 1.008 236 N HN 0.348 nan 8.380 nan 0.000 0.424 237 A N 0.746 123.534 122.820 -0.053 0.000 1.930 237 A HA -0.037 4.283 4.320 0.000 0.000 0.217 237 A C 2.541 180.152 177.584 0.044 0.000 1.175 237 A CA 1.126 53.209 52.037 0.077 0.000 0.627 237 A CB -0.582 18.447 19.000 0.048 0.000 0.815 237 A HN 0.110 nan 8.150 nan 0.000 0.443 238 V N 0.049 119.836 119.914 -0.212 0.000 2.283 238 V HA -0.193 3.927 4.120 0.000 0.000 0.243 238 V C 2.649 178.684 176.094 -0.098 0.000 1.039 238 V CA 2.034 64.182 62.300 -0.252 0.000 1.016 238 V CB -0.778 30.778 31.823 -0.445 0.000 0.650 238 V HN 0.653 nan 8.190 nan 0.000 0.449 239 R N 0.196 120.655 120.500 -0.068 0.000 2.081 239 R HA -0.236 4.105 4.340 0.000 0.000 0.235 239 R C 2.345 178.658 176.300 0.021 0.000 1.131 239 R CA 2.212 58.299 56.100 -0.023 0.000 0.960 239 R CB -0.273 30.019 30.300 -0.014 0.000 0.856 239 R HN 0.689 nan 8.270 nan 0.000 0.436 240 E N 0.057 120.298 120.200 0.069 0.000 2.077 240 E HA -0.245 4.105 4.350 0.000 0.000 0.193 240 E C 1.968 178.665 176.600 0.162 0.000 0.989 240 E CA 1.503 57.981 56.400 0.131 0.000 0.800 240 E CB -0.099 29.713 29.700 0.187 0.000 0.746 240 E HN 0.211 nan 8.360 nan 0.000 0.452 241 M N 1.174 120.879 119.600 0.175 0.000 2.117 241 M HA -0.149 4.332 4.480 0.000 0.000 0.262 241 M C 2.010 178.290 176.300 -0.034 0.000 1.065 241 M CA 1.720 57.017 55.300 -0.005 0.000 1.114 241 M CB -0.220 32.280 32.600 -0.167 0.000 1.361 241 M HN -0.118 nan 8.290 nan 0.000 0.408 242 K N 0.267 120.651 120.400 -0.026 0.000 2.032 242 K HA -0.006 4.315 4.320 0.000 0.000 0.209 242 K C 1.847 178.441 176.600 -0.009 0.000 1.048 242 K CA 2.057 58.327 56.287 -0.028 0.000 0.927 242 K CB -0.946 31.536 32.500 -0.031 0.000 0.712 242 K HN 0.406 nan 8.250 nan 0.000 0.441 243 A N 0.650 123.475 122.820 0.008 0.000 1.877 243 A HA -0.111 4.209 4.320 0.000 0.000 0.216 243 A C 2.343 179.937 177.584 0.017 0.000 1.186 243 A CA 1.800 53.846 52.037 0.014 0.000 0.620 243 A CB -0.731 18.284 19.000 0.024 0.000 0.822 243 A HN 0.355 nan 8.150 nan 0.000 0.443 244 I N -0.862 119.725 120.570 0.029 0.000 2.163 244 I HA -0.347 3.823 4.170 0.000 0.000 0.243 244 I C 2.779 178.901 176.117 0.007 0.000 1.085 244 I CA 1.818 63.135 61.300 0.028 0.000 1.347 244 I CB -0.310 37.720 38.000 0.049 0.000 1.044 244 I HN 0.373 nan 8.210 nan 0.000 0.408 245 M N -0.366 119.228 119.600 -0.009 0.000 2.086 245 M HA -0.201 4.279 4.480 0.000 0.000 0.261 245 M C 2.358 178.654 176.300 -0.007 0.000 1.067 245 M CA 1.646 56.936 55.300 -0.016 0.000 1.116 245 M CB -0.360 32.221 32.600 -0.032 0.000 1.348 245 M HN 0.076 nan 8.290 nan 0.000 0.407 246 V N 0.234 120.145 119.914 -0.006 0.000 2.358 246 V HA -0.248 3.872 4.120 0.000 0.000 0.246 246 V C 2.602 178.697 176.094 0.002 0.000 1.047 246 V CA 1.890 64.188 62.300 -0.003 0.000 1.035 246 V CB -1.222 30.599 31.823 -0.003 0.000 0.658 246 V HN 0.529 nan 8.190 nan 0.000 0.452 247 A N 0.199 123.022 122.820 0.005 0.000 1.892 247 A HA -0.221 4.099 4.320 0.000 0.000 0.218 247 A C 2.438 180.026 177.584 0.007 0.000 1.188 247 A CA 2.492 54.533 52.037 0.007 0.000 0.631 247 A CB -0.904 18.103 19.000 0.011 0.000 0.822 247 A HN 0.588 nan 8.150 nan 0.000 0.447 248 A N -0.479 122.345 122.820 0.008 0.000 1.898 248 A HA -0.121 4.199 4.320 0.000 0.000 0.216 248 A C 2.186 179.775 177.584 0.009 0.000 1.181 248 A CA 2.185 54.227 52.037 0.009 0.000 0.620 248 A CB -0.444 18.562 19.000 0.011 0.000 0.819 248 A HN 0.497 nan 8.150 nan 0.000 0.442 249 R N 0.039 120.543 120.500 0.006 0.000 2.070 249 R HA -0.073 4.267 4.340 0.000 0.000 0.233 249 R C 1.802 178.104 176.300 0.005 0.000 1.137 249 R CA 2.304 58.407 56.100 0.005 0.000 0.945 249 R CB -1.244 29.056 30.300 0.000 0.000 0.845 249 R HN 0.233 nan 8.270 nan 0.000 0.430 250 V N 0.997 120.913 119.914 0.003 0.000 2.358 250 V HA -0.137 3.983 4.120 0.000 0.000 0.246 250 V C 2.375 178.472 176.094 0.004 0.000 1.047 250 V CA 1.875 64.177 62.300 0.003 0.000 1.035 250 V CB -0.953 30.871 31.823 0.002 0.000 0.658 250 V HN 0.551 nan 8.190 nan 0.000 0.452 251 A N -0.098 122.725 122.820 0.005 0.000 1.972 251 A HA -0.050 4.270 4.320 0.000 0.000 0.219 251 A C 2.367 179.954 177.584 0.006 0.000 1.169 251 A CA 1.835 53.875 52.037 0.005 0.000 0.635 251 A CB -0.579 18.424 19.000 0.005 0.000 0.810 251 A HN 0.558 nan 8.150 nan 0.000 0.446 252 A N -0.443 122.381 122.820 0.008 0.000 1.968 252 A HA 0.252 4.572 4.320 0.000 0.000 0.217 252 A C 1.302 178.891 177.584 0.009 0.000 1.169 252 A CA 0.445 52.488 52.037 0.011 0.000 0.638 252 A CB -0.406 18.604 19.000 0.017 0.000 0.812 252 A HN 0.462 nan 8.150 nan 0.000 0.446 253 L N 0.000 121.227 121.223 0.007 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.843 54.840 0.005 0.000 0.813 253 L CB 0.000 42.061 42.059 0.003 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502