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 2h8o_1_A DATA FIRST_RESID 33 DATA SEQUENCE DAQMTNFETR LRENAAKTEA LLGHLLSGEA RADEITRPQN LLEAMRHGVL DATA SEQUENCE NGGKRLRPFL VIESVALLGG DAEAGLHVGA ALECLHCYSL VHDDLPAMDD DATA SEQUENCE DDLRRGQPTV HRKFDEATAI LAGDSLLTLA FDIIASDDNP LAAERKAALV DATA SEQUENCE ISLARAAGIG GMAGGQALDL AAEKKAPDED GIITLQAMKT GALLRFACEA DATA SEQUENCE GAIIAGSNQA ERQRLRLFGE KIGLSFQLAD DLLDLTXXXX XXXXXXXXXX DATA SEQUENCE XXXKGTLVAL RGEAWAREKL QEQVAEASEL LAPYGEKAAI LIAAARFIAE 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.330 176.300 0.050 0.000 2.045 33 D CA 0.000 54.028 54.000 0.047 0.000 0.868 33 D CB 0.000 40.820 40.800 0.034 0.000 0.688 34 A N 0.611 123.456 122.820 0.041 0.000 1.972 34 A HA -0.128 4.192 4.320 0.001 0.000 0.219 34 A C 2.057 179.673 177.584 0.053 0.000 1.169 34 A CA 2.455 54.516 52.037 0.040 0.000 0.635 34 A CB -0.692 18.327 19.000 0.032 0.000 0.810 34 A HN 0.331 nan 8.150 nan 0.000 0.446 35 Q N -0.967 118.869 119.800 0.060 0.000 2.079 35 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 35 Q C 1.951 178.017 176.000 0.111 0.000 0.974 35 Q CA 1.715 57.565 55.803 0.079 0.000 0.840 35 Q CB -0.289 28.491 28.738 0.071 0.000 0.898 35 Q HN 0.511 nan 8.270 nan 0.000 0.430 36 M N -0.405 119.261 119.600 0.110 0.000 2.175 36 M HA -0.097 4.384 4.480 0.001 0.000 0.264 36 M C 1.928 178.313 176.300 0.143 0.000 1.063 36 M CA 1.665 57.059 55.300 0.156 0.000 1.119 36 M CB -1.088 31.605 32.600 0.155 0.000 1.377 36 M HN 0.210 nan 8.290 nan 0.000 0.415 37 T N 0.658 115.265 114.554 0.088 0.000 2.746 37 T HA -0.138 4.212 4.350 0.001 0.000 0.267 37 T C 1.679 176.399 174.700 0.034 0.000 1.039 37 T CA 1.672 63.800 62.100 0.047 0.000 1.142 37 T CB -0.409 68.479 68.868 0.033 0.000 0.866 37 T HN 0.322 nan 8.240 nan 0.000 0.444 38 N N 0.877 119.615 118.700 0.063 0.000 2.036 38 N HA -0.130 4.611 4.740 0.001 0.000 0.195 38 N C 1.514 177.067 175.510 0.072 0.000 1.037 38 N CA 1.436 54.525 53.050 0.065 0.000 0.855 38 N CB -0.528 38.011 38.487 0.088 0.000 1.033 38 N HN 0.400 nan 8.380 nan 0.000 0.423 39 F N 1.581 121.515 119.950 -0.027 0.000 2.102 39 F HA -0.060 4.468 4.527 0.001 0.000 0.298 39 F C 2.158 177.818 175.800 -0.233 0.000 1.105 39 F CA 1.481 59.422 58.000 -0.098 0.000 1.239 39 F CB -0.357 38.548 39.000 -0.157 0.000 0.991 39 F HN 0.081 nan 8.300 nan 0.000 0.474 40 E N -0.188 119.812 120.200 -0.332 0.000 2.077 40 E HA -0.180 4.171 4.350 0.001 0.000 0.193 40 E C 2.202 178.571 176.600 -0.385 0.000 0.989 40 E CA 1.917 58.031 56.400 -0.477 0.000 0.800 40 E CB -0.705 28.887 29.700 -0.179 0.000 0.746 40 E HN 0.436 nan 8.360 nan 0.000 0.452 41 T N 1.088 115.511 114.554 -0.217 0.000 2.737 41 T HA -0.147 4.204 4.350 0.001 0.000 0.265 41 T C 1.948 176.560 174.700 -0.148 0.000 1.038 41 T CA 1.484 63.499 62.100 -0.141 0.000 1.144 41 T CB -0.131 68.696 68.868 -0.069 0.000 0.866 41 T HN -0.015 nan 8.240 nan 0.000 0.434 42 R N 1.013 121.428 120.500 -0.142 0.000 2.092 42 R HA 0.057 4.397 4.340 0.001 0.000 0.231 42 R C 2.158 178.424 176.300 -0.057 0.000 1.119 42 R CA 0.958 57.033 56.100 -0.042 0.000 0.970 42 R CB -1.094 29.266 30.300 0.101 0.000 0.864 42 R HN 0.317 nan 8.270 nan 0.000 0.440 43 L N 0.739 121.714 121.223 -0.414 0.000 2.012 43 L HA -0.134 4.207 4.340 0.001 0.000 0.210 43 L C 2.037 178.771 176.870 -0.227 0.000 1.073 43 L CA 1.906 56.438 54.840 -0.514 0.000 0.748 43 L CB -0.412 40.975 42.059 -1.121 0.000 0.891 43 L HN 0.139 nan 8.230 nan 0.000 0.431 44 R N -0.584 119.781 120.500 -0.225 0.000 2.081 44 R HA -0.151 4.189 4.340 0.001 0.000 0.235 44 R C 2.149 178.406 176.300 -0.071 0.000 1.131 44 R CA 1.676 57.702 56.100 -0.125 0.000 0.960 44 R CB -0.370 29.862 30.300 -0.113 0.000 0.856 44 R HN 0.539 nan 8.270 nan 0.000 0.436 45 E N 0.386 120.548 120.200 -0.063 0.000 2.051 45 E HA -0.151 4.200 4.350 0.001 0.000 0.192 45 E C 1.762 178.350 176.600 -0.020 0.000 0.991 45 E CA 1.069 57.448 56.400 -0.036 0.000 0.799 45 E CB -0.037 29.644 29.700 -0.033 0.000 0.748 45 E HN 0.274 nan 8.360 nan 0.000 0.449 46 N N 0.534 119.235 118.700 0.003 0.000 2.244 46 N HA -0.096 4.644 4.740 0.001 0.000 0.183 46 N C 1.596 177.116 175.510 0.016 0.000 1.016 46 N CA 1.137 54.198 53.050 0.018 0.000 0.866 46 N CB -0.319 38.210 38.487 0.070 0.000 0.980 46 N HN 0.135 nan 8.380 nan 0.000 0.430 47 A N 1.026 123.850 122.820 0.008 0.000 1.877 47 A HA -0.007 4.314 4.320 0.001 0.000 0.216 47 A C 2.363 179.944 177.584 -0.005 0.000 1.186 47 A CA 2.011 54.048 52.037 0.001 0.000 0.620 47 A CB -0.945 18.044 19.000 -0.019 0.000 0.822 47 A HN 0.302 nan 8.150 nan 0.000 0.443 48 A N -0.258 122.554 122.820 -0.014 0.000 1.902 48 A HA -0.175 4.146 4.320 0.001 0.000 0.217 48 A C 2.119 179.695 177.584 -0.014 0.000 1.181 48 A CA 1.860 53.888 52.037 -0.014 0.000 0.623 48 A CB -0.465 18.524 19.000 -0.018 0.000 0.818 48 A HN 0.551 nan 8.150 nan 0.000 0.443 49 K N -0.923 119.467 120.400 -0.017 0.000 2.063 49 K HA -0.112 4.208 4.320 0.001 0.000 0.208 49 K C 2.123 178.709 176.600 -0.024 0.000 1.048 49 K CA 1.832 58.106 56.287 -0.021 0.000 0.928 49 K CB -0.431 32.054 32.500 -0.024 0.000 0.713 49 K HN 0.495 nan 8.250 nan 0.000 0.442 50 T N 1.220 115.764 114.554 -0.017 0.000 2.777 50 T HA -0.118 4.232 4.350 0.001 0.000 0.266 50 T C 1.604 176.295 174.700 -0.015 0.000 1.040 50 T CA 1.298 63.387 62.100 -0.019 0.000 1.141 50 T CB -0.150 68.717 68.868 -0.000 0.000 0.868 50 T HN 0.310 nan 8.240 nan 0.000 0.444 51 E N 1.169 121.365 120.200 -0.006 0.000 2.085 51 E HA -0.093 4.257 4.350 0.001 0.000 0.194 51 E C 2.518 179.118 176.600 0.001 0.000 0.994 51 E CA 1.031 57.431 56.400 -0.000 0.000 0.801 51 E CB -0.242 29.459 29.700 0.002 0.000 0.743 51 E HN 0.478 nan 8.360 nan 0.000 0.453 52 A N 1.062 123.879 122.820 -0.005 0.000 1.877 52 A HA -0.179 4.142 4.320 0.001 0.000 0.216 52 A C 2.168 179.756 177.584 0.007 0.000 1.186 52 A CA 1.176 53.212 52.037 -0.001 0.000 0.620 52 A CB -0.548 18.443 19.000 -0.015 0.000 0.822 52 A HN 0.240 nan 8.150 nan 0.000 0.443 53 L N -0.260 120.951 121.223 -0.021 0.000 2.056 53 L HA -0.068 4.273 4.340 0.001 0.000 0.207 53 L C 2.282 179.157 176.870 0.008 0.000 1.078 53 L CA 1.579 56.401 54.840 -0.030 0.000 0.749 53 L CB -0.546 41.434 42.059 -0.132 0.000 0.901 53 L HN 0.397 nan 8.230 nan 0.000 0.433 54 L N -0.541 120.675 121.223 -0.012 0.000 2.043 54 L HA -0.194 4.146 4.340 0.001 0.000 0.212 54 L C 2.509 179.388 176.870 0.015 0.000 1.075 54 L CA 1.471 56.308 54.840 -0.005 0.000 0.752 54 L CB -1.396 40.660 42.059 -0.005 0.000 0.891 54 L HN 0.485 nan 8.230 nan 0.000 0.432 55 G N -1.499 107.320 108.800 0.032 0.000 2.422 55 G HA2 -0.345 3.615 3.960 0.001 0.000 0.218 55 G HA3 -0.345 3.615 3.960 0.001 0.000 0.218 55 G C 1.347 176.282 174.900 0.059 0.000 1.146 55 G CA 1.084 46.208 45.100 0.040 0.000 0.769 55 G HN 0.434 nan 8.290 nan 0.000 0.547 56 H N 0.521 119.580 119.070 -0.018 0.000 2.321 56 H HA 0.110 4.666 4.556 0.000 0.000 0.300 56 H C 2.451 177.771 175.328 -0.012 0.000 1.087 56 H CA 1.319 57.359 56.048 -0.013 0.000 1.319 56 H CB -0.282 29.469 29.762 -0.017 0.000 1.379 56 H HN 0.261 nan 8.280 nan 0.000 0.501 57 L N -0.101 121.088 121.223 -0.057 0.000 2.275 57 L HA -0.074 4.267 4.340 0.001 0.000 0.215 57 L C 1.364 178.178 176.870 -0.093 0.000 1.119 57 L CA 0.614 55.392 54.840 -0.104 0.000 0.790 57 L CB -0.049 41.987 42.059 -0.039 0.000 0.919 57 L HN 0.302 nan 8.230 nan 0.000 0.443 58 L N -0.598 120.587 121.223 -0.063 0.000 2.741 58 L HA 0.144 4.484 4.340 0.001 0.000 0.237 58 L C 1.207 178.049 176.870 -0.047 0.000 1.178 58 L CA -0.434 54.379 54.840 -0.045 0.000 0.973 58 L CB -0.129 41.917 42.059 -0.021 0.000 1.255 58 L HN 0.196 nan 8.230 nan 0.000 0.498 59 S N -0.844 114.808 115.700 -0.081 0.000 2.589 59 S HA 0.180 4.650 4.470 0.001 0.000 0.265 59 S C 1.393 175.962 174.600 -0.051 0.000 1.342 59 S CA 0.013 58.175 58.200 -0.063 0.000 1.005 59 S CB 1.452 64.595 63.200 -0.095 0.000 0.909 59 S HN 0.246 nan 8.310 nan 0.000 0.555 60 G N -0.206 108.576 108.800 -0.029 0.000 2.712 60 G HA2 0.082 4.043 3.960 0.001 0.000 0.212 60 G HA3 0.082 4.043 3.960 0.001 0.000 0.212 60 G C 0.438 175.324 174.900 -0.022 0.000 1.142 60 G CA 0.147 45.235 45.100 -0.019 0.000 0.789 60 G HN 0.939 nan 8.290 nan 0.000 0.535 61 E N 0.631 120.813 120.200 -0.031 0.000 2.313 61 E HA 0.565 4.915 4.350 0.001 0.000 0.276 61 E C 0.069 176.650 176.600 -0.031 0.000 1.031 61 E CA -0.729 55.656 56.400 -0.025 0.000 0.857 61 E CB 1.301 30.988 29.700 -0.021 0.000 1.040 61 E HN 0.016 nan 8.360 nan 0.000 0.408 62 A N 3.803 126.612 122.820 -0.019 0.000 2.477 62 A HA 0.224 4.544 4.320 0.001 0.000 0.246 62 A C -0.050 177.524 177.584 -0.017 0.000 1.078 62 A CA -0.442 51.584 52.037 -0.017 0.000 0.770 62 A CB 0.303 19.297 19.000 -0.010 0.000 1.011 62 A HN 0.632 nan 8.150 nan 0.000 0.494 63 R N 1.014 121.503 120.500 -0.018 0.000 2.541 63 R HA 0.570 4.911 4.340 0.001 0.000 0.263 63 R C 0.722 177.020 176.300 -0.003 0.000 1.112 63 R CA 0.240 56.333 56.100 -0.011 0.000 1.170 63 R CB 0.299 30.592 30.300 -0.011 0.000 1.167 63 R HN 0.937 nan 8.270 nan 0.000 0.582 64 A N 1.380 124.201 122.820 0.002 0.000 2.584 64 A HA 0.082 4.402 4.320 0.001 0.000 0.239 64 A C 0.238 177.824 177.584 0.003 0.000 1.043 64 A CA 0.897 52.936 52.037 0.004 0.000 0.756 64 A CB -0.274 18.730 19.000 0.007 0.000 0.963 64 A HN 0.775 nan 8.150 nan 0.000 0.511 65 D N -0.227 120.174 120.400 0.002 0.000 2.911 65 D HA -0.129 4.512 4.640 0.001 0.000 0.199 65 D C 0.071 176.371 176.300 -0.001 0.000 1.041 65 D CA 2.034 56.034 54.000 0.001 0.000 1.013 65 D CB -1.142 39.660 40.800 0.003 0.000 1.093 65 D HN 0.874 nan 8.370 nan 0.000 0.431 66 E N -0.230 119.969 120.200 -0.002 0.000 2.204 66 E HA 0.481 4.831 4.350 0.001 0.000 0.276 66 E C 1.434 178.031 176.600 -0.004 0.000 0.974 66 E CA -0.654 55.743 56.400 -0.005 0.000 0.815 66 E CB 1.615 31.310 29.700 -0.008 0.000 1.119 66 E HN 0.098 nan 8.360 nan 0.000 0.393 67 I N 0.436 121.003 120.570 -0.005 0.000 2.270 67 I HA -0.028 4.142 4.170 0.001 0.000 0.239 67 I C 1.194 177.309 176.117 -0.004 0.000 1.080 67 I CA 0.899 62.197 61.300 -0.004 0.000 1.383 67 I CB 0.453 38.451 38.000 -0.003 0.000 1.097 67 I HN 0.405 nan 8.210 nan 0.000 0.420 68 T N -0.270 114.281 114.554 -0.005 0.000 2.802 68 T HA 0.415 4.765 4.350 0.001 0.000 0.311 68 T C -1.286 173.409 174.700 -0.008 0.000 1.405 68 T CA -0.720 61.377 62.100 -0.006 0.000 1.016 68 T CB 1.353 70.219 68.868 -0.003 0.000 1.352 68 T HN 0.026 nan 8.240 nan 0.000 0.498 69 R N 2.701 123.195 120.500 -0.010 0.000 2.239 69 R HA 0.410 4.750 4.340 0.001 0.000 0.332 69 R C -2.518 173.777 176.300 -0.009 0.000 0.988 69 R CA -1.661 54.431 56.100 -0.013 0.000 0.859 69 R CB 1.031 31.320 30.300 -0.018 0.000 1.148 69 R HN 0.382 nan 8.270 nan 0.000 0.482 70 P HA -0.046 nan 4.420 nan 0.000 0.267 70 P C 0.300 177.598 177.300 -0.003 0.000 1.205 70 P CA -0.165 62.932 63.100 -0.003 0.000 0.765 70 P CB 0.857 32.555 31.700 -0.004 0.000 0.828 71 Q N 2.577 122.382 119.800 0.009 0.000 2.119 71 Q HA -0.181 4.160 4.340 0.001 0.000 0.201 71 Q C 1.646 177.661 176.000 0.025 0.000 0.972 71 Q CA 1.654 57.467 55.803 0.017 0.000 0.847 71 Q CB -0.221 28.533 28.738 0.026 0.000 0.903 71 Q HN 0.464 nan 8.270 nan 0.000 0.433 72 N N 0.093 118.815 118.700 0.036 0.000 2.106 72 N HA -0.169 4.571 4.740 0.001 0.000 0.188 72 N C 1.741 177.215 175.510 -0.059 0.000 1.029 72 N CA 0.938 54.027 53.050 0.065 0.000 0.848 72 N CB -0.273 38.274 38.487 0.100 0.000 1.007 72 N HN 0.139 nan 8.380 nan 0.000 0.423 73 L N 0.122 121.302 121.223 -0.070 0.000 2.046 73 L HA -0.017 4.323 4.340 0.001 0.000 0.208 73 L C 1.986 178.771 176.870 -0.143 0.000 1.077 73 L CA 1.352 56.115 54.840 -0.129 0.000 0.747 73 L CB -0.988 41.030 42.059 -0.068 0.000 0.896 73 L HN 0.317 nan 8.230 nan 0.000 0.432 74 L N -0.241 120.935 121.223 -0.079 0.000 2.046 74 L HA -0.208 4.133 4.340 0.001 0.000 0.208 74 L C 2.426 179.260 176.870 -0.060 0.000 1.077 74 L CA 1.783 56.588 54.840 -0.058 0.000 0.747 74 L CB -0.713 41.330 42.059 -0.027 0.000 0.896 74 L HN 0.406 nan 8.230 nan 0.000 0.432 75 E N -0.725 119.448 120.200 -0.044 0.000 2.118 75 E HA -0.238 4.112 4.350 0.001 0.000 0.195 75 E C 2.160 178.692 176.600 -0.113 0.000 0.992 75 E CA 1.146 57.563 56.400 0.028 0.000 0.804 75 E CB -0.290 29.527 29.700 0.195 0.000 0.741 75 E HN 0.649 nan 8.360 nan 0.000 0.458 76 A N 0.951 123.418 122.820 -0.589 0.000 1.902 76 A HA -0.194 4.126 4.320 0.001 0.000 0.217 76 A C 2.149 179.582 177.584 -0.252 0.000 1.181 76 A CA 1.370 52.873 52.037 -0.889 0.000 0.623 76 A CB -0.434 17.900 19.000 -1.112 0.000 0.818 76 A HN 0.129 nan 8.150 nan 0.000 0.443 77 M N -0.985 118.516 119.600 -0.165 0.000 2.080 77 M HA -0.183 4.297 4.480 0.001 0.000 0.260 77 M C 2.370 178.662 176.300 -0.014 0.000 1.068 77 M CA 1.812 57.073 55.300 -0.065 0.000 1.109 77 M CB -0.390 32.176 32.600 -0.056 0.000 1.342 77 M HN 0.323 nan 8.290 nan 0.000 0.405 78 R N -1.042 119.461 120.500 0.005 0.000 2.091 78 R HA -0.195 4.145 4.340 0.001 0.000 0.238 78 R C 2.179 178.526 176.300 0.078 0.000 1.136 78 R CA 1.737 57.861 56.100 0.041 0.000 0.959 78 R CB -0.705 29.630 30.300 0.059 0.000 0.856 78 R HN 0.432 nan 8.270 nan 0.000 0.437 79 H N -0.126 118.968 119.070 0.041 0.000 2.353 79 H HA -0.040 4.516 4.556 0.001 0.000 0.300 79 H C 2.063 177.423 175.328 0.054 0.000 1.090 79 H CA 1.856 57.959 56.048 0.093 0.000 1.327 79 H CB -0.428 29.471 29.762 0.230 0.000 1.383 79 H HN 0.267 nan 8.280 nan 0.000 0.508 80 G N -0.447 108.391 108.800 0.063 0.000 2.418 80 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 80 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 80 G C 1.796 176.668 174.900 -0.046 0.000 1.158 80 G CA 1.134 46.234 45.100 0.001 0.000 0.771 80 G HN 0.377 nan 8.290 nan 0.000 0.545 81 V N 0.559 120.456 119.914 -0.028 0.000 2.379 81 V HA -0.078 4.042 4.120 0.001 0.000 0.245 81 V C 2.652 178.726 176.094 -0.034 0.000 1.044 81 V CA 1.395 63.683 62.300 -0.020 0.000 1.036 81 V CB -0.374 31.447 31.823 -0.004 0.000 0.664 81 V HN 0.337 nan 8.190 nan 0.000 0.453 82 L N 0.941 122.128 121.223 -0.061 0.000 2.043 82 L HA -0.208 4.133 4.340 0.001 0.000 0.212 82 L C 1.834 178.645 176.870 -0.099 0.000 1.075 82 L CA 2.157 56.950 54.840 -0.079 0.000 0.752 82 L CB -0.869 41.123 42.059 -0.111 0.000 0.891 82 L HN 0.411 nan 8.230 nan 0.000 0.432 83 N N -1.169 117.439 118.700 -0.153 0.000 2.461 83 N HA 0.015 4.755 4.740 0.001 0.000 0.188 83 N C 1.526 177.011 175.510 -0.042 0.000 1.134 83 N CA 0.416 53.396 53.050 -0.117 0.000 0.878 83 N CB -0.068 38.325 38.487 -0.157 0.000 0.972 83 N HN 0.488 nan 8.380 nan 0.000 0.456 84 G N 0.379 109.170 108.800 -0.015 0.000 2.598 84 G HA2 0.288 4.249 3.960 0.001 0.000 0.215 84 G HA3 0.288 4.249 3.960 0.001 0.000 0.215 84 G C 0.814 175.798 174.900 0.140 0.000 1.131 84 G CA 0.494 45.618 45.100 0.040 0.000 0.785 84 G HN 0.454 nan 8.290 nan 0.000 0.539 85 G N 0.006 108.861 108.800 0.092 0.000 2.416 85 G HA2 -0.146 3.814 3.960 0.001 0.000 0.203 85 G HA3 -0.146 3.814 3.960 0.001 0.000 0.203 85 G C 0.358 175.306 174.900 0.081 0.000 1.227 85 G CA 0.032 45.195 45.100 0.105 0.000 1.041 85 G HN 0.069 nan 8.290 nan 0.000 0.546 86 K N 1.247 121.698 120.400 0.086 0.000 2.444 86 K HA 0.167 4.487 4.320 0.001 0.000 0.193 86 K C 1.112 177.730 176.600 0.029 0.000 1.024 86 K CA 0.426 56.742 56.287 0.049 0.000 1.077 86 K CB -0.085 32.454 32.500 0.065 0.000 0.833 86 K HN 0.633 nan 8.250 nan 0.000 0.517 87 R N -0.314 120.215 120.500 0.049 0.000 3.532 87 R HA -0.176 4.164 4.340 0.001 0.000 0.284 87 R C 1.018 177.357 176.300 0.065 0.000 1.140 87 R CA 0.346 56.474 56.100 0.047 0.000 0.768 87 R CB -2.856 27.469 30.300 0.043 0.000 1.252 87 R HN 0.222 nan 8.270 nan 0.000 0.454 88 L N 0.877 122.133 121.223 0.056 0.000 2.042 88 L HA -0.103 4.238 4.340 0.001 0.000 0.210 88 L C 2.445 179.401 176.870 0.145 0.000 1.076 88 L CA 2.106 57.011 54.840 0.109 0.000 0.749 88 L CB -0.184 41.951 42.059 0.126 0.000 0.893 88 L HN 0.279 nan 8.230 nan 0.000 0.432 89 R N -0.248 120.263 120.500 0.019 0.000 2.070 89 R HA -0.095 4.245 4.340 0.001 0.000 0.233 89 R C -0.258 176.093 176.300 0.086 0.000 1.137 89 R CA 1.763 57.876 56.100 0.022 0.000 0.945 89 R CB -1.861 28.396 30.300 -0.072 0.000 0.845 89 R HN 0.406 nan 8.270 nan 0.000 0.430 90 P HA -0.202 nan 4.420 nan 0.000 0.216 90 P C 1.108 178.457 177.300 0.082 0.000 1.150 90 P CA 1.176 64.317 63.100 0.070 0.000 0.837 90 P CB -0.150 31.583 31.700 0.055 0.000 0.786 91 F N 0.651 120.597 119.950 -0.008 0.000 2.091 91 F HA -0.209 4.318 4.527 0.001 0.000 0.299 91 F C 2.051 177.863 175.800 0.020 0.000 1.103 91 F CA 1.577 59.572 58.000 -0.008 0.000 1.228 91 F CB -0.941 38.055 39.000 -0.007 0.000 0.984 91 F HN -0.266 nan 8.300 nan 0.000 0.477 92 L N -0.558 120.794 121.223 0.214 0.000 2.093 92 L HA -0.198 4.142 4.340 0.001 0.000 0.208 92 L C 2.364 179.199 176.870 -0.059 0.000 1.085 92 L CA 0.892 55.799 54.840 0.111 0.000 0.755 92 L CB -0.804 41.383 42.059 0.215 0.000 0.904 92 L HN 0.063 nan 8.230 nan 0.000 0.435 93 V N 0.276 120.161 119.914 -0.048 0.000 2.261 93 V HA -0.313 3.807 4.120 0.001 0.000 0.246 93 V C 2.334 178.348 176.094 -0.134 0.000 1.047 93 V CA 2.012 64.258 62.300 -0.091 0.000 1.015 93 V CB -0.371 31.425 31.823 -0.045 0.000 0.642 93 V HN 0.295 nan 8.190 nan 0.000 0.446 94 I N -0.187 120.293 120.570 -0.150 0.000 2.163 94 I HA -0.222 3.948 4.170 0.001 0.000 0.243 94 I C 2.629 178.598 176.117 -0.247 0.000 1.085 94 I CA 1.516 62.710 61.300 -0.178 0.000 1.347 94 I CB -0.384 37.508 38.000 -0.179 0.000 1.044 94 I HN 0.329 nan 8.210 nan 0.000 0.408 95 E N 0.261 120.234 120.200 -0.379 0.000 2.216 95 E HA -0.072 4.279 4.350 0.001 0.000 0.192 95 E C 2.365 178.799 176.600 -0.277 0.000 0.988 95 E CA 0.788 56.953 56.400 -0.391 0.000 0.834 95 E CB -0.131 29.185 29.700 -0.641 0.000 0.772 95 E HN 0.373 nan 8.360 nan 0.000 0.479 96 S N 0.706 116.265 115.700 -0.235 0.000 2.368 96 S HA -0.095 4.375 4.470 0.001 0.000 0.224 96 S C 2.270 176.746 174.600 -0.207 0.000 1.029 96 S CA 0.924 58.991 58.200 -0.222 0.000 0.988 96 S CB -0.183 62.915 63.200 -0.170 0.000 0.838 96 S HN 0.048 nan 8.310 nan 0.000 0.462 97 V N 2.153 121.964 119.914 -0.172 0.000 2.287 97 V HA -0.231 3.890 4.120 0.001 0.000 0.248 97 V C 2.663 178.673 176.094 -0.140 0.000 1.053 97 V CA 1.794 64.010 62.300 -0.139 0.000 1.027 97 V CB -1.234 30.524 31.823 -0.109 0.000 0.646 97 V HN 0.545 nan 8.190 nan 0.000 0.447 98 A N -0.222 122.506 122.820 -0.154 0.000 1.902 98 A HA -0.202 4.119 4.320 0.001 0.000 0.217 98 A C 2.175 179.669 177.584 -0.150 0.000 1.181 98 A CA 2.048 54.003 52.037 -0.137 0.000 0.623 98 A CB -0.624 18.290 19.000 -0.143 0.000 0.818 98 A HN 0.464 nan 8.150 nan 0.000 0.443 99 L N -0.431 120.667 121.223 -0.209 0.000 2.043 99 L HA -0.108 4.233 4.340 0.001 0.000 0.212 99 L C 1.813 178.528 176.870 -0.258 0.000 1.075 99 L CA 1.858 56.533 54.840 -0.274 0.000 0.752 99 L CB -0.244 41.558 42.059 -0.429 0.000 0.891 99 L HN 0.399 nan 8.230 nan 0.000 0.432 100 L N -0.936 120.156 121.223 -0.220 0.000 2.628 100 L HA 0.328 4.669 4.340 0.001 0.000 0.229 100 L C 1.371 178.198 176.870 -0.072 0.000 1.137 100 L CA 0.384 55.139 54.840 -0.142 0.000 0.909 100 L CB -0.510 41.463 42.059 -0.144 0.000 1.137 100 L HN 0.479 nan 8.230 nan 0.000 0.470 101 G N 0.507 109.262 108.800 -0.075 0.000 2.160 101 G HA2 -0.237 3.723 3.960 0.001 0.000 0.251 101 G HA3 -0.237 3.723 3.960 0.001 0.000 0.251 101 G C 0.574 175.446 174.900 -0.047 0.000 1.008 101 G CA 0.039 45.109 45.100 -0.050 0.000 0.724 101 G HN 0.510 nan 8.290 nan 0.000 0.514 102 G N -0.951 107.813 108.800 -0.059 0.000 2.621 102 G HA2 0.436 4.397 3.960 0.001 0.000 0.271 102 G HA3 0.436 4.397 3.960 0.001 0.000 0.271 102 G C -0.190 174.682 174.900 -0.047 0.000 1.236 102 G CA 0.216 45.285 45.100 -0.051 0.000 0.958 102 G HN 0.293 nan 8.290 nan 0.000 0.512 103 D N 0.234 120.610 120.400 -0.040 0.000 2.339 103 D HA 0.266 4.906 4.640 0.001 0.000 0.256 103 D C 1.408 177.689 176.300 -0.032 0.000 1.214 103 D CA 0.185 54.164 54.000 -0.034 0.000 0.877 103 D CB 1.365 42.146 40.800 -0.033 0.000 1.111 103 D HN 0.262 nan 8.370 nan 0.000 0.478 104 A N 4.306 127.108 122.820 -0.031 0.000 1.972 104 A HA -0.186 4.134 4.320 0.001 0.000 0.219 104 A C 1.926 179.511 177.584 0.001 0.000 1.169 104 A CA 1.387 53.407 52.037 -0.028 0.000 0.635 104 A CB -0.290 18.690 19.000 -0.033 0.000 0.810 104 A HN 0.772 nan 8.150 nan 0.000 0.446 105 E N -0.171 120.035 120.200 0.011 0.000 2.072 105 E HA -0.072 4.278 4.350 0.001 0.000 0.191 105 E C 2.134 178.790 176.600 0.092 0.000 0.985 105 E CA 0.872 57.308 56.400 0.059 0.000 0.801 105 E CB -0.231 29.478 29.700 0.015 0.000 0.750 105 E HN 0.541 nan 8.360 nan 0.000 0.452 106 A N 0.810 123.636 122.820 0.011 0.000 1.902 106 A HA -0.091 4.229 4.320 0.001 0.000 0.217 106 A C 2.411 180.028 177.584 0.054 0.000 1.181 106 A CA 1.666 53.710 52.037 0.011 0.000 0.623 106 A CB -1.233 17.754 19.000 -0.022 0.000 0.818 106 A HN 0.451 nan 8.150 nan 0.000 0.443 107 G N -0.165 108.646 108.800 0.018 0.000 2.440 107 G HA2 -0.201 3.759 3.960 0.001 0.000 0.218 107 G HA3 -0.201 3.759 3.960 0.001 0.000 0.218 107 G C 1.498 176.412 174.900 0.023 0.000 1.154 107 G CA 1.289 46.388 45.100 -0.002 0.000 0.767 107 G HN 0.470 nan 8.290 nan 0.000 0.552 108 L N -0.060 121.194 121.223 0.051 0.000 2.046 108 L HA 0.023 4.364 4.340 0.001 0.000 0.208 108 L C 2.627 179.512 176.870 0.024 0.000 1.077 108 L CA 2.037 56.897 54.840 0.034 0.000 0.747 108 L CB -0.664 41.418 42.059 0.039 0.000 0.896 108 L HN 0.300 nan 8.230 nan 0.000 0.432 109 H N -1.741 117.330 119.070 0.003 0.000 2.321 109 H HA -0.089 4.468 4.556 0.001 0.000 0.300 109 H C 2.209 177.549 175.328 0.020 0.000 1.087 109 H CA 1.902 57.959 56.048 0.015 0.000 1.319 109 H CB -0.393 29.379 29.762 0.017 0.000 1.379 109 H HN 0.172 nan 8.280 nan 0.000 0.501 110 V N -0.062 119.935 119.914 0.139 0.000 2.427 110 V HA -0.181 3.940 4.120 0.001 0.000 0.248 110 V C 2.613 178.761 176.094 0.090 0.000 1.051 110 V CA 1.811 64.175 62.300 0.107 0.000 1.048 110 V CB -1.104 30.774 31.823 0.092 0.000 0.666 110 V HN 0.649 nan 8.190 nan 0.000 0.456 111 G N -0.178 108.655 108.800 0.055 0.000 2.440 111 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 111 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 111 G C 1.780 176.699 174.900 0.032 0.000 1.154 111 G CA 1.106 46.232 45.100 0.045 0.000 0.767 111 G HN 0.604 nan 8.290 nan 0.000 0.552 112 A N 1.216 124.036 122.820 0.000 0.000 1.902 112 A HA 0.235 4.556 4.320 0.001 0.000 0.217 112 A C 2.847 180.424 177.584 -0.011 0.000 1.181 112 A CA 2.358 54.382 52.037 -0.021 0.000 0.623 112 A CB -0.881 18.072 19.000 -0.079 0.000 0.818 112 A HN 0.835 nan 8.150 nan 0.000 0.443 113 A N -0.424 122.391 122.820 -0.008 0.000 1.883 113 A HA -0.104 4.217 4.320 0.001 0.000 0.217 113 A C 2.151 179.702 177.584 -0.054 0.000 1.186 113 A CA 1.879 53.891 52.037 -0.043 0.000 0.624 113 A CB -0.713 18.259 19.000 -0.047 0.000 0.822 113 A HN 0.767 nan 8.150 nan 0.000 0.444 114 L N -0.291 120.937 121.223 0.007 0.000 2.083 114 L HA -0.127 4.213 4.340 0.001 0.000 0.209 114 L C 2.205 179.103 176.870 0.046 0.000 1.083 114 L CA 2.727 57.581 54.840 0.023 0.000 0.752 114 L CB -0.635 41.518 42.059 0.156 0.000 0.899 114 L HN 0.475 nan 8.230 nan 0.000 0.433 115 E N -0.951 119.283 120.200 0.056 0.000 2.077 115 E HA -0.195 4.156 4.350 0.001 0.000 0.193 115 E C 2.275 178.924 176.600 0.082 0.000 0.989 115 E CA 1.690 58.145 56.400 0.091 0.000 0.800 115 E CB -0.600 29.140 29.700 0.068 0.000 0.746 115 E HN 0.606 nan 8.360 nan 0.000 0.452 116 C N -0.010 119.308 119.300 0.030 0.000 2.413 116 C HA -0.092 4.369 4.460 0.001 0.000 0.276 116 C C 2.684 177.704 174.990 0.051 0.000 1.248 116 C CA 0.878 59.907 59.018 0.017 0.000 1.742 116 C CB -1.109 26.619 27.740 -0.020 0.000 2.017 116 C HN 0.504 nan 8.230 nan 0.000 0.481 117 L N -0.101 121.149 121.223 0.044 0.000 2.027 117 L HA -0.169 4.171 4.340 0.001 0.000 0.206 117 L C 2.716 179.666 176.870 0.134 0.000 1.074 117 L CA 2.174 57.102 54.840 0.145 0.000 0.745 117 L CB -0.674 41.386 42.059 0.002 0.000 0.898 117 L HN 0.478 nan 8.230 nan 0.000 0.433 118 H N -0.721 118.340 119.070 -0.016 0.000 2.319 118 H HA -0.257 4.299 4.556 0.001 0.000 0.297 118 H C 2.216 177.497 175.328 -0.078 0.000 1.097 118 H CA 2.493 58.506 56.048 -0.059 0.000 1.285 118 H CB -0.685 29.058 29.762 -0.033 0.000 1.368 118 H HN 0.481 nan 8.280 nan 0.000 0.495 119 C N 0.514 119.703 119.300 -0.184 0.000 2.435 119 C HA -0.090 4.370 4.460 0.001 0.000 0.279 119 C C 2.568 177.454 174.990 -0.174 0.000 1.321 119 C CA 0.823 59.705 59.018 -0.226 0.000 1.752 119 C CB -1.557 26.140 27.740 -0.072 0.000 1.959 119 C HN 0.831 nan 8.230 nan 0.000 0.500 120 Y N 3.419 123.613 120.300 -0.177 0.000 2.181 120 Y HA -0.201 4.349 4.550 0.001 0.000 0.288 120 Y C 2.468 178.212 175.900 -0.260 0.000 1.146 120 Y CA 1.909 59.871 58.100 -0.230 0.000 1.164 120 Y CB -1.106 37.214 38.460 -0.234 0.000 0.982 120 Y HN 0.335 nan 8.280 nan 0.000 0.515 121 S N 0.728 115.813 115.700 -1.025 0.000 2.399 121 S HA -0.181 4.289 4.470 0.001 0.000 0.231 121 S C 1.878 176.221 174.600 -0.428 0.000 1.022 121 S CA 1.522 59.147 58.200 -0.959 0.000 0.983 121 S CB -1.094 61.707 63.200 -0.666 0.000 0.803 121 S HN 0.590 nan 8.310 nan 0.000 0.480 122 L N 0.914 121.929 121.223 -0.347 0.000 2.072 122 L HA 0.010 4.350 4.340 0.001 0.000 0.205 122 L C 2.742 179.573 176.870 -0.065 0.000 1.079 122 L CA 0.786 55.512 54.840 -0.189 0.000 0.752 122 L CB -0.813 41.115 42.059 -0.220 0.000 0.906 122 L HN 0.218 nan 8.230 nan 0.000 0.436 123 V N -0.473 119.408 119.914 -0.053 0.000 2.287 123 V HA -0.319 3.802 4.120 0.001 0.000 0.248 123 V C 2.533 178.745 176.094 0.197 0.000 1.053 123 V CA 1.877 64.228 62.300 0.084 0.000 1.027 123 V CB -0.784 31.087 31.823 0.081 0.000 0.646 123 V HN 0.426 nan 8.190 nan 0.000 0.447 124 H N -0.022 119.049 119.070 0.002 0.000 2.363 124 H HA -0.063 4.493 4.556 0.001 0.000 0.301 124 H C 2.179 177.492 175.328 -0.025 0.000 1.074 124 H CA 1.429 57.481 56.048 0.008 0.000 1.354 124 H CB -0.513 29.267 29.762 0.031 0.000 1.397 124 H HN 0.417 nan 8.280 nan 0.000 0.516 125 D N 0.435 120.879 120.400 0.073 0.000 2.218 125 D HA -0.108 4.532 4.640 0.001 0.000 0.204 125 D C 1.376 177.698 176.300 0.038 0.000 0.976 125 D CA 0.857 54.874 54.000 0.028 0.000 0.853 125 D CB -0.167 40.628 40.800 -0.009 0.000 0.939 125 D HN 0.358 nan 8.370 nan 0.000 0.481 126 D N 0.062 120.508 120.400 0.076 0.000 2.312 126 D HA -0.014 4.627 4.640 0.001 0.000 0.211 126 D C 0.827 177.166 176.300 0.065 0.000 0.964 126 D CA 0.081 54.163 54.000 0.137 0.000 0.877 126 D CB 0.082 41.026 40.800 0.239 0.000 0.924 126 D HN 0.245 nan 8.370 nan 0.000 0.515 127 L N 1.164 122.333 121.223 -0.090 0.000 2.506 127 L HA -0.029 4.312 4.340 0.001 0.000 0.281 127 L C -1.051 175.656 176.870 -0.272 0.000 1.228 127 L CA -1.039 53.575 54.840 -0.377 0.000 0.850 127 L CB 0.160 42.087 42.059 -0.220 0.000 1.110 127 L HN -0.162 nan 8.230 nan 0.000 0.496 128 P HA -0.232 nan 4.420 nan 0.000 0.217 128 P C 1.102 178.351 177.300 -0.085 0.000 1.151 128 P CA 1.656 64.672 63.100 -0.140 0.000 0.849 128 P CB 0.154 31.785 31.700 -0.116 0.000 0.787 129 A N -2.400 120.363 122.820 -0.096 0.000 2.067 129 A HA -0.089 4.232 4.320 0.001 0.000 0.219 129 A C 1.815 179.372 177.584 -0.045 0.000 1.158 129 A CA 1.298 53.298 52.037 -0.062 0.000 0.661 129 A CB -0.767 18.193 19.000 -0.068 0.000 0.801 129 A HN 0.082 nan 8.150 nan 0.000 0.452 130 M N -2.242 117.329 119.600 -0.048 0.000 2.251 130 M HA 0.166 4.646 4.480 0.001 0.000 0.173 130 M C 1.258 177.552 176.300 -0.011 0.000 1.520 130 M CA 0.610 55.896 55.300 -0.023 0.000 1.619 130 M CB -0.958 31.633 32.600 -0.016 0.000 0.908 130 M HN 0.225 nan 8.290 nan 0.000 0.731 131 D N 0.069 120.470 120.400 0.001 0.000 2.333 131 D HA -0.060 4.581 4.640 0.001 0.000 0.208 131 D C -0.525 175.789 176.300 0.024 0.000 0.984 131 D CA 0.445 54.454 54.000 0.016 0.000 0.873 131 D CB 0.201 41.016 40.800 0.026 0.000 0.935 131 D HN 0.459 nan 8.370 nan 0.000 0.521 132 D N 0.870 121.280 120.400 0.016 0.000 2.956 132 D HA -0.159 4.481 4.640 0.001 0.000 0.240 132 D C -1.487 174.869 176.300 0.093 0.000 1.141 132 D CA 0.440 54.460 54.000 0.034 0.000 0.820 132 D CB -0.881 39.929 40.800 0.017 0.000 0.988 132 D HN 0.245 nan 8.370 nan 0.000 0.417 133 D N 1.311 121.803 120.400 0.154 0.000 2.308 133 D HA 0.187 4.827 4.640 0.001 0.000 0.242 133 D C 0.762 177.162 176.300 0.168 0.000 1.059 133 D CA -0.562 53.522 54.000 0.140 0.000 0.830 133 D CB 1.385 42.250 40.800 0.110 0.000 1.161 133 D HN 0.110 nan 8.370 nan 0.000 0.494 134 D N 0.971 121.425 120.400 0.090 0.000 2.289 134 D HA 0.086 4.727 4.640 0.001 0.000 0.207 134 D C 0.472 176.767 176.300 -0.009 0.000 0.966 134 D CA 0.694 54.707 54.000 0.021 0.000 0.868 134 D CB 0.860 41.675 40.800 0.024 0.000 0.943 134 D HN 0.313 nan 8.370 nan 0.000 0.514 135 L N -0.097 121.139 121.223 0.022 0.000 2.370 135 L HA 0.526 4.866 4.340 0.001 0.000 0.266 135 L C -0.187 176.703 176.870 0.033 0.000 1.002 135 L CA -0.919 53.934 54.840 0.023 0.000 0.818 135 L CB 2.880 44.952 42.059 0.021 0.000 1.325 135 L HN -0.310 nan 8.230 nan 0.000 0.418 136 R N 2.188 122.707 120.500 0.032 0.000 2.515 136 R HA 0.425 4.765 4.340 0.001 0.000 0.291 136 R C -0.694 175.616 176.300 0.016 0.000 1.046 136 R CA -0.621 55.495 56.100 0.026 0.000 0.914 136 R CB 1.146 31.460 30.300 0.024 0.000 1.191 136 R HN 0.619 nan 8.270 nan 0.000 0.435 137 R N 3.111 123.622 120.500 0.019 0.000 3.322 137 R HA -0.234 4.107 4.340 0.001 0.000 0.253 137 R C 0.601 176.909 176.300 0.014 0.000 0.987 137 R CA 0.950 57.059 56.100 0.016 0.000 0.666 137 R CB -1.738 28.569 30.300 0.012 0.000 1.072 137 R HN 1.200 nan 8.270 nan 0.000 0.447 138 G N -1.159 107.651 108.800 0.017 0.000 2.189 138 G HA2 -0.350 3.610 3.960 0.001 0.000 0.267 138 G HA3 -0.350 3.610 3.960 0.001 0.000 0.267 138 G C 0.137 175.051 174.900 0.024 0.000 0.975 138 G CA 0.865 45.975 45.100 0.018 0.000 0.644 138 G HN 0.446 nan 8.290 nan 0.000 0.537 139 Q N 0.469 120.287 119.800 0.031 0.000 2.297 139 Q HA 0.452 4.792 4.340 0.001 0.000 0.268 139 Q C -2.520 173.530 176.000 0.083 0.000 1.045 139 Q CA -1.912 53.929 55.803 0.063 0.000 0.861 139 Q CB 2.415 31.192 28.738 0.065 0.000 1.344 139 Q HN 0.218 nan 8.270 nan 0.000 0.452 140 P HA -0.047 nan 4.420 nan 0.000 0.268 140 P C -0.153 177.234 177.300 0.144 0.000 1.205 140 P CA 0.156 63.291 63.100 0.058 0.000 0.771 140 P CB 0.260 31.950 31.700 -0.017 0.000 0.858 141 T N -1.078 113.479 114.554 0.005 0.000 2.766 141 T HA 0.086 4.437 4.350 0.001 0.000 0.295 141 T C 1.592 176.313 174.700 0.034 0.000 1.024 141 T CA -0.693 61.414 62.100 0.011 0.000 1.018 141 T CB -0.090 68.713 68.868 -0.107 0.000 1.002 141 T HN 0.107 nan 8.240 nan 0.000 0.532 142 V N 2.063 122.090 119.914 0.188 0.000 2.343 142 V HA -0.217 3.903 4.120 0.001 0.000 0.247 142 V C 2.728 178.960 176.094 0.230 0.000 1.051 142 V CA 2.140 64.617 62.300 0.295 0.000 1.036 142 V CB -1.330 30.650 31.823 0.262 0.000 0.654 142 V HN 1.068 nan 8.190 nan 0.000 0.451 143 H N -0.066 119.106 119.070 0.171 0.000 2.495 143 H HA -0.021 4.535 4.556 0.001 0.000 0.287 143 H C 2.195 177.582 175.328 0.098 0.000 1.033 143 H CA 0.928 57.054 56.048 0.131 0.000 1.307 143 H CB -0.270 29.545 29.762 0.088 0.000 1.401 143 H HN 0.310 nan 8.280 nan 0.000 0.555 144 R N 1.220 121.515 120.500 -0.342 0.000 2.062 144 R HA -0.006 4.334 4.340 0.001 0.000 0.226 144 R C 2.393 178.606 176.300 -0.144 0.000 1.125 144 R CA 0.818 56.797 56.100 -0.201 0.000 0.966 144 R CB -0.238 29.912 30.300 -0.251 0.000 0.861 144 R HN 0.358 nan 8.270 nan 0.000 0.433 145 K N -0.415 119.877 120.400 -0.180 0.000 2.155 145 K HA -0.050 4.270 4.320 0.001 0.000 0.203 145 K C 0.840 177.092 176.600 -0.580 0.000 1.052 145 K CA 1.128 57.178 56.287 -0.394 0.000 0.948 145 K CB 0.171 32.317 32.500 -0.590 0.000 0.728 145 K HN -0.060 nan 8.250 nan 0.000 0.448 146 F N 0.245 120.139 119.950 -0.095 0.000 2.229 146 F HA 0.212 4.739 4.527 0.000 0.000 0.199 146 F C 0.174 175.971 175.800 -0.005 0.000 1.184 146 F CA -0.305 57.669 58.000 -0.042 0.000 1.216 146 F CB -0.044 38.942 39.000 -0.023 0.000 1.633 146 F HN 0.085 nan 8.300 nan 0.000 0.431 147 D N -1.670 118.887 120.400 0.262 0.000 2.692 147 D HA 0.190 4.830 4.640 0.001 0.000 0.303 147 D C -0.116 176.296 176.300 0.187 0.000 1.278 147 D CA -0.567 53.536 54.000 0.172 0.000 0.852 147 D CB 0.595 41.463 40.800 0.115 0.000 1.375 147 D HN 0.275 nan 8.370 nan 0.000 0.453 148 E N -0.293 119.995 120.200 0.147 0.000 2.077 148 E HA -0.132 4.218 4.350 0.001 0.000 0.193 148 E C 1.969 178.612 176.600 0.072 0.000 0.989 148 E CA 1.433 57.898 56.400 0.109 0.000 0.800 148 E CB -0.205 29.516 29.700 0.035 0.000 0.746 148 E HN 0.515 nan 8.360 nan 0.000 0.452 149 A N 0.959 123.813 122.820 0.057 0.000 1.892 149 A HA -0.231 4.090 4.320 0.001 0.000 0.218 149 A C 2.410 180.023 177.584 0.049 0.000 1.188 149 A CA 2.209 54.270 52.037 0.040 0.000 0.631 149 A CB -1.068 17.953 19.000 0.035 0.000 0.822 149 A HN 0.208 nan 8.150 nan 0.000 0.447 150 T N 0.201 114.793 114.554 0.064 0.000 2.788 150 T HA 0.014 4.365 4.350 0.001 0.000 0.268 150 T C 2.184 176.901 174.700 0.028 0.000 1.044 150 T CA 1.505 63.624 62.100 0.032 0.000 1.139 150 T CB -0.442 68.452 68.868 0.043 0.000 0.867 150 T HN 0.619 nan 8.240 nan 0.000 0.454 151 A N 1.189 124.067 122.820 0.097 0.000 1.902 151 A HA -0.018 4.303 4.320 0.001 0.000 0.217 151 A C 2.271 179.965 177.584 0.183 0.000 1.181 151 A CA 1.180 53.302 52.037 0.143 0.000 0.623 151 A CB -0.777 18.359 19.000 0.227 0.000 0.818 151 A HN 0.508 nan 8.150 nan 0.000 0.443 152 I N -0.358 120.288 120.570 0.127 0.000 2.163 152 I HA -0.281 3.890 4.170 0.001 0.000 0.243 152 I C 2.357 178.608 176.117 0.224 0.000 1.085 152 I CA 1.304 62.678 61.300 0.123 0.000 1.347 152 I CB -0.308 37.674 38.000 -0.029 0.000 1.044 152 I HN 0.285 nan 8.210 nan 0.000 0.408 153 L N 0.160 121.445 121.223 0.103 0.000 2.141 153 L HA -0.145 4.196 4.340 0.001 0.000 0.209 153 L C 2.778 179.675 176.870 0.045 0.000 1.094 153 L CA 1.032 55.909 54.840 0.063 0.000 0.763 153 L CB -0.661 41.411 42.059 0.021 0.000 0.908 153 L HN 0.238 nan 8.230 nan 0.000 0.437 154 A N 0.355 123.197 122.820 0.036 0.000 1.898 154 A HA -0.090 4.230 4.320 0.001 0.000 0.216 154 A C 2.409 180.000 177.584 0.013 0.000 1.181 154 A CA 1.629 53.660 52.037 -0.009 0.000 0.620 154 A CB -1.177 17.790 19.000 -0.056 0.000 0.819 154 A HN 0.412 nan 8.150 nan 0.000 0.442 155 G N -0.184 108.658 108.800 0.070 0.000 2.418 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.217 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.217 155 G C 1.121 175.930 174.900 -0.152 0.000 1.158 155 G CA 1.215 46.276 45.100 -0.064 0.000 0.771 155 G HN 0.438 nan 8.290 nan 0.000 0.545 156 D N 0.703 121.101 120.400 -0.004 0.000 2.123 156 D HA -0.062 4.578 4.640 0.001 0.000 0.196 156 D C 2.856 179.089 176.300 -0.111 0.000 0.992 156 D CA 1.248 55.211 54.000 -0.062 0.000 0.833 156 D CB -0.257 40.569 40.800 0.044 0.000 0.954 156 D HN 0.263 nan 8.370 nan 0.000 0.455 157 S N 0.043 115.708 115.700 -0.060 0.000 2.387 157 S HA 0.000 4.471 4.470 0.001 0.000 0.226 157 S C 2.175 176.735 174.600 -0.066 0.000 1.026 157 S CA 0.299 58.468 58.200 -0.053 0.000 0.972 157 S CB -0.054 63.125 63.200 -0.036 0.000 0.814 157 S HN 0.220 nan 8.310 nan 0.000 0.477 158 L N 0.845 122.024 121.223 -0.074 0.000 2.093 158 L HA -0.070 4.270 4.340 0.001 0.000 0.208 158 L C 2.362 179.168 176.870 -0.106 0.000 1.085 158 L CA 0.660 55.466 54.840 -0.057 0.000 0.755 158 L CB -0.456 41.602 42.059 -0.002 0.000 0.904 158 L HN 0.289 nan 8.230 nan 0.000 0.435 159 L N -0.506 120.552 121.223 -0.274 0.000 2.017 159 L HA -0.188 4.152 4.340 0.001 0.000 0.208 159 L C 2.408 179.230 176.870 -0.080 0.000 1.073 159 L CA 2.163 56.775 54.840 -0.379 0.000 0.745 159 L CB -0.921 40.581 42.059 -0.929 0.000 0.894 159 L HN 0.147 nan 8.230 nan 0.000 0.432 160 T N -0.087 114.435 114.554 -0.054 0.000 2.708 160 T HA -0.197 4.153 4.350 0.001 0.000 0.266 160 T C 1.852 176.597 174.700 0.075 0.000 1.037 160 T CA 1.730 63.861 62.100 0.052 0.000 1.146 160 T CB -0.482 68.383 68.868 -0.004 0.000 0.865 160 T HN 0.291 nan 8.240 nan 0.000 0.435 161 L N 1.291 122.516 121.223 0.003 0.000 2.131 161 L HA 0.041 4.381 4.340 0.001 0.000 0.210 161 L C 2.630 179.484 176.870 -0.026 0.000 1.092 161 L CA 1.551 56.389 54.840 -0.004 0.000 0.759 161 L CB -0.932 41.113 42.059 -0.023 0.000 0.903 161 L HN 0.247 nan 8.230 nan 0.000 0.435 162 A N -0.803 121.958 122.820 -0.098 0.000 1.917 162 A HA -0.265 4.056 4.320 0.001 0.000 0.219 162 A C 2.076 179.486 177.584 -0.291 0.000 1.182 162 A CA 2.285 54.178 52.037 -0.239 0.000 0.633 162 A CB -1.089 17.668 19.000 -0.405 0.000 0.819 162 A HN 0.451 nan 8.150 nan 0.000 0.448 163 F N -0.133 119.800 119.950 -0.028 0.000 2.206 163 F HA -0.082 4.445 4.527 0.001 0.000 0.298 163 F C 2.158 177.959 175.800 0.002 0.000 1.090 163 F CA 1.328 59.318 58.000 -0.016 0.000 1.323 163 F CB -0.557 38.423 39.000 -0.033 0.000 1.028 163 F HN 0.265 nan 8.300 nan 0.000 0.492 164 D N 0.803 121.293 120.400 0.150 0.000 2.116 164 D HA -0.203 4.438 4.640 0.001 0.000 0.193 164 D C 2.167 178.511 176.300 0.075 0.000 0.998 164 D CA 1.571 55.625 54.000 0.090 0.000 0.836 164 D CB -0.297 40.538 40.800 0.057 0.000 0.951 164 D HN 0.276 nan 8.370 nan 0.000 0.449 165 I N 0.099 120.701 120.570 0.053 0.000 2.226 165 I HA -0.226 3.944 4.170 0.001 0.000 0.245 165 I C 2.489 178.665 176.117 0.097 0.000 1.100 165 I CA 0.630 61.974 61.300 0.074 0.000 1.374 165 I CB -0.151 37.870 38.000 0.035 0.000 1.057 165 I HN 0.074 nan 8.210 nan 0.000 0.413 166 I N 0.640 121.249 120.570 0.065 0.000 2.252 166 I HA -0.254 3.916 4.170 0.001 0.000 0.245 166 I C 2.564 178.734 176.117 0.088 0.000 1.102 166 I CA 1.470 62.820 61.300 0.083 0.000 1.385 166 I CB -0.346 37.700 38.000 0.077 0.000 1.064 166 I HN 0.174 nan 8.210 nan 0.000 0.414 167 A N -0.468 122.408 122.820 0.094 0.000 2.132 167 A HA 0.024 4.344 4.320 0.001 0.000 0.213 167 A C 1.446 179.062 177.584 0.054 0.000 1.154 167 A CA 0.173 52.257 52.037 0.078 0.000 0.753 167 A CB -0.265 18.789 19.000 0.090 0.000 0.826 167 A HN 0.351 nan 8.150 nan 0.000 0.469 168 S N 0.283 116.018 115.700 0.058 0.000 2.563 168 S HA 0.005 4.476 4.470 0.001 0.000 0.284 168 S C 0.593 175.204 174.600 0.020 0.000 1.331 168 S CA -0.053 58.174 58.200 0.046 0.000 1.047 168 S CB 0.265 63.506 63.200 0.068 0.000 0.859 168 S HN 0.405 nan 8.310 nan 0.000 0.514 169 D N 1.802 122.209 120.400 0.013 0.000 2.263 169 D HA -0.085 4.555 4.640 0.001 0.000 0.208 169 D C 1.305 177.588 176.300 -0.029 0.000 0.971 169 D CA 1.223 55.220 54.000 -0.005 0.000 0.867 169 D CB -0.282 40.519 40.800 0.001 0.000 0.929 169 D HN 0.845 nan 8.370 nan 0.000 0.492 170 D N -0.403 119.986 120.400 -0.019 0.000 2.363 170 D HA -0.114 4.526 4.640 0.001 0.000 0.226 170 D C 0.317 176.448 176.300 -0.282 0.000 1.020 170 D CA -0.076 53.888 54.000 -0.060 0.000 0.892 170 D CB -0.642 40.190 40.800 0.053 0.000 0.900 170 D HN -0.087 nan 8.370 nan 0.000 0.531 171 N N 1.860 120.419 118.700 -0.236 0.000 2.415 171 N HA 0.140 4.880 4.740 0.001 0.000 0.246 171 N C -2.525 172.866 175.510 -0.199 0.000 1.078 171 N CA -2.059 50.787 53.050 -0.340 0.000 0.942 171 N CB 1.050 39.484 38.487 -0.088 0.000 1.140 171 N HN -0.065 nan 8.380 nan 0.000 0.501 172 P HA 0.173 nan 4.420 nan 0.000 0.252 172 P C -1.173 176.083 177.300 -0.073 0.000 1.727 172 P CA -0.299 62.732 63.100 -0.116 0.000 1.134 172 P CB 0.169 31.803 31.700 -0.110 0.000 1.876 173 L N 2.312 123.505 121.223 -0.051 0.000 2.513 173 L HA 0.662 5.002 4.340 0.001 0.000 0.261 173 L C -0.796 176.066 176.870 -0.014 0.000 0.945 173 L CA -1.019 53.805 54.840 -0.027 0.000 0.848 173 L CB 2.116 44.164 42.059 -0.018 0.000 1.334 173 L HN 0.236 nan 8.230 nan 0.000 0.407 174 A N 2.988 125.803 122.820 -0.008 0.000 2.483 174 A HA 0.511 4.831 4.320 0.001 0.000 0.238 174 A C 1.397 178.985 177.584 0.007 0.000 1.070 174 A CA 0.552 52.587 52.037 -0.002 0.000 0.770 174 A CB 0.207 19.206 19.000 -0.002 0.000 1.008 174 A HN 1.405 nan 8.150 nan 0.000 0.497 175 A N 1.389 124.214 122.820 0.008 0.000 1.908 175 A HA -0.159 4.161 4.320 0.001 0.000 0.218 175 A C 1.745 179.341 177.584 0.021 0.000 1.181 175 A CA 2.262 54.309 52.037 0.016 0.000 0.627 175 A CB -0.623 18.384 19.000 0.013 0.000 0.818 175 A HN 0.890 nan 8.150 nan 0.000 0.445 176 E N -0.260 119.950 120.200 0.017 0.000 2.110 176 E HA -0.145 4.206 4.350 0.001 0.000 0.193 176 E C 2.216 178.832 176.600 0.026 0.000 0.988 176 E CA 1.363 57.775 56.400 0.020 0.000 0.804 176 E CB -0.213 29.496 29.700 0.014 0.000 0.745 176 E HN 0.625 nan 8.360 nan 0.000 0.458 177 R N 0.488 121.001 120.500 0.022 0.000 2.090 177 R HA 0.000 4.341 4.340 0.001 0.000 0.228 177 R C 2.164 178.490 176.300 0.044 0.000 1.110 177 R CA 1.100 57.215 56.100 0.026 0.000 0.973 177 R CB -0.125 30.182 30.300 0.012 0.000 0.869 177 R HN 0.056 nan 8.270 nan 0.000 0.440 178 K N 0.647 121.074 120.400 0.045 0.000 2.032 178 K HA -0.131 4.189 4.320 0.001 0.000 0.209 178 K C 2.210 178.860 176.600 0.084 0.000 1.048 178 K CA 1.601 57.927 56.287 0.065 0.000 0.927 178 K CB -0.228 32.304 32.500 0.053 0.000 0.712 178 K HN 0.140 nan 8.250 nan 0.000 0.441 179 A N 1.477 124.336 122.820 0.065 0.000 1.883 179 A HA -0.167 4.153 4.320 0.001 0.000 0.217 179 A C 2.387 180.021 177.584 0.083 0.000 1.186 179 A CA 2.000 54.077 52.037 0.067 0.000 0.624 179 A CB -0.842 18.185 19.000 0.045 0.000 0.822 179 A HN 0.362 nan 8.150 nan 0.000 0.444 180 A N -0.414 122.451 122.820 0.075 0.000 1.908 180 A HA -0.067 4.254 4.320 0.001 0.000 0.218 180 A C 2.186 179.849 177.584 0.132 0.000 1.181 180 A CA 1.570 53.657 52.037 0.084 0.000 0.627 180 A CB -0.584 18.452 19.000 0.060 0.000 0.818 180 A HN 0.485 nan 8.150 nan 0.000 0.445 181 L N -0.729 120.584 121.223 0.150 0.000 2.093 181 L HA -0.136 4.204 4.340 0.001 0.000 0.208 181 L C 2.529 179.565 176.870 0.277 0.000 1.085 181 L CA 0.881 55.869 54.840 0.247 0.000 0.755 181 L CB -0.478 41.707 42.059 0.210 0.000 0.904 181 L HN 0.247 nan 8.230 nan 0.000 0.435 182 V N 0.321 120.369 119.914 0.224 0.000 2.295 182 V HA -0.305 3.815 4.120 0.001 0.000 0.246 182 V C 2.314 178.554 176.094 0.243 0.000 1.049 182 V CA 1.913 64.387 62.300 0.290 0.000 1.024 182 V CB -0.322 31.639 31.823 0.231 0.000 0.648 182 V HN 0.304 nan 8.190 nan 0.000 0.447 183 I N -0.138 120.527 120.570 0.158 0.000 2.142 183 I HA -0.258 3.912 4.170 0.001 0.000 0.240 183 I C 2.735 178.940 176.117 0.146 0.000 1.078 183 I CA 1.962 63.332 61.300 0.118 0.000 1.343 183 I CB -0.564 37.489 38.000 0.087 0.000 1.046 183 I HN 0.300 nan 8.210 nan 0.000 0.405 184 S N 0.787 116.608 115.700 0.202 0.000 2.368 184 S HA -0.181 4.290 4.470 0.001 0.000 0.225 184 S C 1.988 176.704 174.600 0.194 0.000 1.030 184 S CA 1.378 59.738 58.200 0.267 0.000 0.999 184 S CB -0.317 63.123 63.200 0.401 0.000 0.844 184 S HN 0.307 nan 8.310 nan 0.000 0.459 185 L N 1.701 122.945 121.223 0.034 0.000 2.056 185 L HA 0.207 4.548 4.340 0.001 0.000 0.207 185 L C 2.490 179.317 176.870 -0.073 0.000 1.078 185 L CA 2.007 56.574 54.840 -0.456 0.000 0.749 185 L CB -1.294 40.383 42.059 -0.637 0.000 0.901 185 L HN 0.317 nan 8.230 nan 0.000 0.433 186 A N -0.535 122.392 122.820 0.178 0.000 1.902 186 A HA -0.171 4.149 4.320 0.001 0.000 0.217 186 A C 2.346 179.982 177.584 0.086 0.000 1.181 186 A CA 1.395 53.547 52.037 0.193 0.000 0.623 186 A CB -0.466 18.587 19.000 0.089 0.000 0.818 186 A HN 0.428 nan 8.150 nan 0.000 0.443 187 R N -0.498 120.045 120.500 0.071 0.000 2.075 187 R HA -0.030 4.310 4.340 0.001 0.000 0.232 187 R C 2.388 178.721 176.300 0.054 0.000 1.126 187 R CA 1.311 57.448 56.100 0.061 0.000 0.963 187 R CB -0.864 29.478 30.300 0.070 0.000 0.858 187 R HN 0.513 nan 8.270 nan 0.000 0.435 188 A N 0.923 123.768 122.820 0.042 0.000 2.015 188 A HA 0.026 4.347 4.320 0.001 0.000 0.219 188 A C 2.153 179.746 177.584 0.014 0.000 1.163 188 A CA 1.600 53.655 52.037 0.031 0.000 0.646 188 A CB -0.192 18.819 19.000 0.018 0.000 0.806 188 A HN 0.348 nan 8.150 nan 0.000 0.448 189 A N -1.062 121.767 122.820 0.015 0.000 2.115 189 A HA 0.508 4.829 4.320 0.001 0.000 0.211 189 A C 1.542 179.181 177.584 0.092 0.000 1.169 189 A CA 0.996 53.065 52.037 0.052 0.000 0.787 189 A CB -0.478 18.564 19.000 0.071 0.000 0.858 189 A HN 0.623 nan 8.150 nan 0.000 0.474 190 G N -0.719 108.128 108.800 0.078 0.000 2.773 190 G HA2 0.374 4.335 3.960 0.001 0.000 0.186 190 G HA3 0.374 4.335 3.960 0.001 0.000 0.186 190 G C 0.980 175.915 174.900 0.058 0.000 1.411 190 G CA 0.199 45.343 45.100 0.074 0.000 1.054 190 G HN 0.195 nan 8.290 nan 0.000 0.579 191 I N 0.642 121.239 120.570 0.046 0.000 2.248 191 I HA -0.061 4.110 4.170 0.001 0.000 0.248 191 I C 2.265 178.403 176.117 0.035 0.000 1.107 191 I CA 2.212 63.535 61.300 0.037 0.000 1.373 191 I CB -0.377 37.639 38.000 0.027 0.000 1.055 191 I HN 0.346 nan 8.210 nan 0.000 0.418 192 G N -0.870 107.951 108.800 0.035 0.000 3.284 192 G HA2 0.504 4.465 3.960 0.001 0.000 0.236 192 G HA3 0.504 4.465 3.960 0.001 0.000 0.236 192 G C 0.589 175.512 174.900 0.039 0.000 1.158 192 G CA 0.325 45.446 45.100 0.035 0.000 0.774 192 G HN 0.683 nan 8.290 nan 0.000 0.545 193 G N -0.736 108.089 108.800 0.042 0.000 3.265 193 G HA2 0.315 4.275 3.960 0.001 0.000 0.171 193 G HA3 0.315 4.275 3.960 0.001 0.000 0.171 193 G C 1.040 175.965 174.900 0.041 0.000 1.110 193 G CA 0.235 45.360 45.100 0.042 0.000 0.855 193 G HN 0.010 nan 8.290 nan 0.000 0.658 194 M N 0.321 119.945 119.600 0.039 0.000 2.073 194 M HA -0.094 4.386 4.480 0.001 0.000 0.258 194 M C 2.593 178.916 176.300 0.037 0.000 1.070 194 M CA 2.645 57.964 55.300 0.032 0.000 1.103 194 M CB -0.316 32.298 32.600 0.023 0.000 1.321 194 M HN 0.478 nan 8.290 nan 0.000 0.405 195 A N -0.124 122.732 122.820 0.059 0.000 1.902 195 A HA -0.062 4.258 4.320 0.001 0.000 0.217 195 A C 2.274 179.889 177.584 0.052 0.000 1.181 195 A CA 1.867 53.945 52.037 0.070 0.000 0.623 195 A CB -1.637 17.428 19.000 0.108 0.000 0.818 195 A HN 0.670 nan 8.150 nan 0.000 0.443 196 G N -0.601 108.226 108.800 0.046 0.000 2.418 196 G HA2 0.019 3.980 3.960 0.001 0.000 0.217 196 G HA3 0.019 3.980 3.960 0.001 0.000 0.217 196 G C 1.520 176.439 174.900 0.032 0.000 1.158 196 G CA 1.244 46.366 45.100 0.036 0.000 0.771 196 G HN 0.714 nan 8.290 nan 0.000 0.545 197 G N 0.251 109.070 108.800 0.032 0.000 2.422 197 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 197 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 197 G C 1.801 176.717 174.900 0.028 0.000 1.146 197 G CA 1.073 46.191 45.100 0.030 0.000 0.769 197 G HN 0.523 nan 8.290 nan 0.000 0.547 198 Q N 0.207 120.023 119.800 0.027 0.000 2.079 198 Q HA 0.044 4.385 4.340 0.001 0.000 0.200 198 Q C 3.012 179.026 176.000 0.022 0.000 0.974 198 Q CA 1.143 56.960 55.803 0.023 0.000 0.840 198 Q CB -0.264 28.486 28.738 0.020 0.000 0.898 198 Q HN 0.472 nan 8.270 nan 0.000 0.430 199 A N 1.028 123.863 122.820 0.025 0.000 1.902 199 A HA -0.163 4.157 4.320 0.001 0.000 0.217 199 A C 2.067 179.662 177.584 0.018 0.000 1.181 199 A CA 1.149 53.199 52.037 0.021 0.000 0.623 199 A CB -0.667 18.347 19.000 0.023 0.000 0.818 199 A HN 0.290 nan 8.150 nan 0.000 0.443 200 L N -0.840 120.395 121.223 0.019 0.000 2.141 200 L HA -0.165 4.175 4.340 0.001 0.000 0.209 200 L C 2.331 179.210 176.870 0.016 0.000 1.094 200 L CA 1.552 56.402 54.840 0.017 0.000 0.763 200 L CB -0.477 41.593 42.059 0.019 0.000 0.908 200 L HN 0.413 nan 8.230 nan 0.000 0.437 201 D N 0.256 120.667 120.400 0.018 0.000 2.097 201 D HA -0.156 4.484 4.640 0.001 0.000 0.197 201 D C 2.301 178.609 176.300 0.014 0.000 0.984 201 D CA 1.163 55.174 54.000 0.018 0.000 0.826 201 D CB 0.054 40.867 40.800 0.022 0.000 0.973 201 D HN 0.154 nan 8.370 nan 0.000 0.460 202 L N 0.014 121.245 121.223 0.013 0.000 2.083 202 L HA -0.083 4.257 4.340 0.001 0.000 0.209 202 L C 2.551 179.425 176.870 0.007 0.000 1.083 202 L CA 1.100 55.945 54.840 0.009 0.000 0.752 202 L CB -0.472 41.591 42.059 0.008 0.000 0.899 202 L HN 0.054 nan 8.230 nan 0.000 0.433 203 A N 0.035 122.859 122.820 0.008 0.000 1.972 203 A HA -0.148 4.172 4.320 0.001 0.000 0.219 203 A C 2.512 180.098 177.584 0.005 0.000 1.169 203 A CA 1.565 53.605 52.037 0.006 0.000 0.635 203 A CB -0.623 18.381 19.000 0.007 0.000 0.810 203 A HN 0.397 nan 8.150 nan 0.000 0.446 204 A N -0.058 122.766 122.820 0.006 0.000 2.019 204 A HA -0.161 4.159 4.320 0.001 0.000 0.219 204 A C 1.818 179.404 177.584 0.003 0.000 1.164 204 A CA 1.565 53.604 52.037 0.004 0.000 0.644 204 A CB -0.477 18.527 19.000 0.006 0.000 0.805 204 A HN 0.666 nan 8.150 nan 0.000 0.449 205 E N -0.141 120.061 120.200 0.004 0.000 2.153 205 E HA -0.212 4.138 4.350 0.001 0.000 0.194 205 E C 1.800 178.401 176.600 0.001 0.000 0.988 205 E CA 1.533 57.934 56.400 0.003 0.000 0.811 205 E CB -0.090 29.612 29.700 0.004 0.000 0.746 205 E HN 0.892 nan 8.360 nan 0.000 0.466 206 K N 0.538 120.939 120.400 0.001 0.000 2.354 206 K HA 0.122 4.442 4.320 0.001 0.000 0.194 206 K C 0.699 177.298 176.600 -0.001 0.000 1.045 206 K CA 0.189 56.476 56.287 -0.000 0.000 1.026 206 K CB 0.527 33.027 32.500 -0.000 0.000 0.866 206 K HN -0.193 nan 8.250 nan 0.000 0.530 207 K N 1.422 121.822 120.400 -0.001 0.000 2.690 207 K HA 0.425 4.746 4.320 0.001 0.000 0.243 207 K C -1.371 175.227 176.600 -0.003 0.000 0.982 207 K CA -0.615 55.670 56.287 -0.002 0.000 0.955 207 K CB 1.600 34.099 32.500 -0.001 0.000 1.185 207 K HN 0.165 nan 8.250 nan 0.000 0.467 208 A N 5.270 128.087 122.820 -0.005 0.000 2.548 208 A HA 0.248 4.568 4.320 0.001 0.000 0.247 208 A C -1.895 175.684 177.584 -0.008 0.000 1.067 208 A CA -0.668 51.364 52.037 -0.007 0.000 0.757 208 A CB -0.494 18.499 19.000 -0.010 0.000 0.996 208 A HN 0.630 nan 8.150 nan 0.000 0.504 209 P HA 0.322 nan 4.420 nan 0.000 0.276 209 P C -0.808 176.482 177.300 -0.016 0.000 1.252 209 P CA -0.444 62.651 63.100 -0.009 0.000 0.802 209 P CB 0.822 32.520 31.700 -0.004 0.000 1.035 210 D N -0.952 119.438 120.400 -0.017 0.000 2.478 210 D HA 0.040 4.680 4.640 0.001 0.000 0.269 210 D C 1.098 177.380 176.300 -0.031 0.000 1.232 210 D CA -0.462 53.523 54.000 -0.026 0.000 1.059 210 D CB 0.253 41.039 40.800 -0.024 0.000 1.104 210 D HN 0.494 nan 8.370 nan 0.000 0.566 211 E N -0.700 119.474 120.200 -0.045 0.000 2.051 211 E HA -0.267 4.083 4.350 0.001 0.000 0.192 211 E C 1.235 177.818 176.600 -0.028 0.000 0.991 211 E CA 1.440 57.807 56.400 -0.054 0.000 0.799 211 E CB -0.090 29.559 29.700 -0.086 0.000 0.748 211 E HN 0.570 nan 8.360 nan 0.000 0.449 212 D N -0.853 119.536 120.400 -0.019 0.000 2.149 212 D HA -0.119 4.522 4.640 0.001 0.000 0.198 212 D C 1.862 178.164 176.300 0.003 0.000 0.990 212 D CA 1.595 55.593 54.000 -0.003 0.000 0.839 212 D CB -0.415 40.384 40.800 -0.002 0.000 0.948 212 D HN 0.279 nan 8.370 nan 0.000 0.460 213 G N 0.134 108.933 108.800 -0.002 0.000 2.408 213 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 213 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 213 G C 1.751 176.656 174.900 0.008 0.000 1.150 213 G CA 0.663 45.765 45.100 0.003 0.000 0.776 213 G HN 0.353 nan 8.290 nan 0.000 0.542 214 I N 0.493 121.064 120.570 0.003 0.000 2.179 214 I HA -0.126 4.044 4.170 0.001 0.000 0.242 214 I C 2.647 178.778 176.117 0.023 0.000 1.088 214 I CA 0.801 62.107 61.300 0.009 0.000 1.357 214 I CB -0.201 37.797 38.000 -0.002 0.000 1.051 214 I HN 0.134 nan 8.210 nan 0.000 0.409 215 I N 0.289 120.873 120.570 0.023 0.000 2.208 215 I HA -0.293 3.877 4.170 0.001 0.000 0.245 215 I C 2.548 178.687 176.117 0.037 0.000 1.097 215 I CA 1.591 62.914 61.300 0.038 0.000 1.363 215 I CB -0.593 37.431 38.000 0.040 0.000 1.051 215 I HN 0.250 nan 8.210 nan 0.000 0.413 216 T N 1.830 116.402 114.554 0.029 0.000 2.674 216 T HA -0.148 4.203 4.350 0.001 0.000 0.265 216 T C 1.842 176.560 174.700 0.031 0.000 1.039 216 T CA 1.840 63.958 62.100 0.029 0.000 1.150 216 T CB -0.411 68.470 68.868 0.023 0.000 0.864 216 T HN 0.362 nan 8.240 nan 0.000 0.427 217 L N 0.863 122.103 121.223 0.028 0.000 2.141 217 L HA 0.022 4.362 4.340 0.001 0.000 0.209 217 L C 2.249 179.142 176.870 0.038 0.000 1.094 217 L CA 1.549 56.407 54.840 0.030 0.000 0.763 217 L CB -1.128 40.946 42.059 0.026 0.000 0.908 217 L HN 0.146 nan 8.230 nan 0.000 0.437 218 Q N 0.685 120.511 119.800 0.044 0.000 2.079 218 Q HA -0.082 4.259 4.340 0.001 0.000 0.200 218 Q C 2.461 178.494 176.000 0.055 0.000 0.974 218 Q CA 1.555 57.392 55.803 0.057 0.000 0.840 218 Q CB -0.411 28.366 28.738 0.065 0.000 0.898 218 Q HN 0.731 nan 8.270 nan 0.000 0.430 219 A N 0.623 123.472 122.820 0.048 0.000 1.978 219 A HA -0.207 4.113 4.320 0.001 0.000 0.220 219 A C 1.985 179.592 177.584 0.038 0.000 1.170 219 A CA 1.532 53.594 52.037 0.042 0.000 0.636 219 A CB -0.396 18.628 19.000 0.041 0.000 0.810 219 A HN 0.294 nan 8.150 nan 0.000 0.448 220 M N -1.567 118.056 119.600 0.038 0.000 2.191 220 M HA 0.005 4.485 4.480 0.001 0.000 0.262 220 M C 2.290 178.610 176.300 0.033 0.000 1.083 220 M CA 1.712 57.033 55.300 0.035 0.000 1.154 220 M CB -0.248 32.373 32.600 0.034 0.000 1.344 220 M HN 0.355 nan 8.290 nan 0.000 0.431 221 K N 0.075 120.497 120.400 0.036 0.000 2.057 221 K HA -0.140 4.180 4.320 0.001 0.000 0.206 221 K C 1.767 178.389 176.600 0.036 0.000 1.050 221 K CA 2.006 58.315 56.287 0.036 0.000 0.935 221 K CB 0.084 32.610 32.500 0.044 0.000 0.715 221 K HN 0.497 nan 8.250 nan 0.000 0.439 222 T N -5.045 109.533 114.554 0.041 0.000 2.989 222 T HA 0.179 4.529 4.350 0.001 0.000 0.250 222 T C 1.922 176.596 174.700 -0.043 0.000 0.981 222 T CA 0.243 62.350 62.100 0.012 0.000 0.980 222 T CB 0.251 69.181 68.868 0.103 0.000 1.133 222 T HN 0.172 nan 8.240 nan 0.000 0.489 223 G N 1.440 110.241 108.800 0.002 0.000 2.408 223 G HA2 0.152 4.113 3.960 0.001 0.000 0.217 223 G HA3 0.152 4.113 3.960 0.001 0.000 0.217 223 G C 1.798 176.696 174.900 -0.003 0.000 1.150 223 G CA 0.801 45.897 45.100 -0.008 0.000 0.776 223 G HN 0.708 nan 8.290 nan 0.000 0.542 224 A N 0.649 123.480 122.820 0.018 0.000 1.902 224 A HA 0.125 4.445 4.320 0.001 0.000 0.217 224 A C 2.388 180.015 177.584 0.072 0.000 1.181 224 A CA 1.068 53.134 52.037 0.048 0.000 0.623 224 A CB -0.360 18.667 19.000 0.046 0.000 0.818 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 L N -0.788 120.454 121.223 0.032 0.000 2.141 225 L HA -0.136 4.204 4.340 0.001 0.000 0.209 225 L C 2.462 179.382 176.870 0.083 0.000 1.094 225 L CA 0.883 55.756 54.840 0.056 0.000 0.763 225 L CB -0.539 41.515 42.059 -0.009 0.000 0.908 225 L HN 0.387 nan 8.230 nan 0.000 0.437 226 L N -0.702 120.510 121.223 -0.019 0.000 2.072 226 L HA -0.153 4.188 4.340 0.001 0.000 0.205 226 L C 2.815 179.700 176.870 0.026 0.000 1.079 226 L CA 0.870 55.685 54.840 -0.041 0.000 0.752 226 L CB -0.516 41.449 42.059 -0.158 0.000 0.906 226 L HN 0.228 nan 8.230 nan 0.000 0.436 227 R N 0.328 120.854 120.500 0.043 0.000 2.080 227 R HA -0.263 4.077 4.340 0.001 0.000 0.236 227 R C 2.454 178.806 176.300 0.087 0.000 1.137 227 R CA 2.207 58.345 56.100 0.064 0.000 0.943 227 R CB -0.545 29.797 30.300 0.071 0.000 0.846 227 R HN 0.249 nan 8.270 nan 0.000 0.431 228 F N 1.240 121.196 119.950 0.009 0.000 2.126 228 F HA -0.179 4.348 4.527 0.001 0.000 0.299 228 F C 2.154 177.961 175.800 0.012 0.000 1.096 228 F CA 1.698 59.706 58.000 0.014 0.000 1.255 228 F CB -0.546 38.460 39.000 0.009 0.000 0.997 228 F HN 0.164 nan 8.300 nan 0.000 0.479 229 A N -0.434 122.398 122.820 0.021 0.000 1.908 229 A HA -0.241 4.079 4.320 0.001 0.000 0.218 229 A C 2.318 179.813 177.584 -0.149 0.000 1.181 229 A CA 1.969 53.966 52.037 -0.067 0.000 0.627 229 A CB -1.670 17.368 19.000 0.064 0.000 0.818 229 A HN 0.600 nan 8.150 nan 0.000 0.445 230 C N -1.469 117.794 119.300 -0.061 0.000 2.486 230 C HA 0.027 4.487 4.460 0.001 0.000 0.279 230 C C 2.625 177.559 174.990 -0.094 0.000 1.302 230 C CA 0.901 59.912 59.018 -0.011 0.000 1.720 230 C CB -0.991 26.845 27.740 0.159 0.000 2.030 230 C HN 0.778 nan 8.230 nan 0.000 0.490 231 E N 1.260 121.387 120.200 -0.121 0.000 2.153 231 E HA -0.178 4.173 4.350 0.001 0.000 0.194 231 E C 2.156 178.616 176.600 -0.234 0.000 0.988 231 E CA 1.186 57.505 56.400 -0.135 0.000 0.811 231 E CB -0.136 29.515 29.700 -0.082 0.000 0.746 231 E HN 0.585 nan 8.360 nan 0.000 0.466 232 A N 0.770 123.320 122.820 -0.449 0.000 1.940 232 A HA -0.153 4.167 4.320 0.001 0.000 0.219 232 A C 2.372 179.808 177.584 -0.246 0.000 1.176 232 A CA 1.773 53.523 52.037 -0.477 0.000 0.631 232 A CB -1.214 17.314 19.000 -0.786 0.000 0.814 232 A HN 0.463 nan 8.150 nan 0.000 0.446 233 G N -0.564 108.112 108.800 -0.207 0.000 2.418 233 G HA2 -0.016 3.944 3.960 0.001 0.000 0.217 233 G HA3 -0.016 3.944 3.960 0.001 0.000 0.217 233 G C 1.745 176.570 174.900 -0.125 0.000 1.158 233 G CA 1.452 46.459 45.100 -0.155 0.000 0.771 233 G HN 0.818 nan 8.290 nan 0.000 0.545 234 A N 0.712 123.463 122.820 -0.116 0.000 1.902 234 A HA 0.063 4.383 4.320 0.001 0.000 0.217 234 A C 2.407 179.955 177.584 -0.060 0.000 1.181 234 A CA 1.268 53.258 52.037 -0.078 0.000 0.623 234 A CB -0.336 18.631 19.000 -0.056 0.000 0.818 234 A HN 0.383 nan 8.150 nan 0.000 0.443 235 I N -0.435 120.091 120.570 -0.072 0.000 2.179 235 I HA -0.260 3.911 4.170 0.001 0.000 0.242 235 I C 2.292 178.386 176.117 -0.039 0.000 1.088 235 I CA 1.386 62.659 61.300 -0.046 0.000 1.357 235 I CB -0.349 37.623 38.000 -0.046 0.000 1.051 235 I HN 0.291 nan 8.210 nan 0.000 0.409 236 I N 0.846 121.382 120.570 -0.056 0.000 2.226 236 I HA -0.255 3.915 4.170 0.001 0.000 0.245 236 I C 2.600 178.693 176.117 -0.040 0.000 1.100 236 I CA 1.344 62.618 61.300 -0.044 0.000 1.374 236 I CB -0.373 37.594 38.000 -0.055 0.000 1.057 236 I HN 0.169 nan 8.210 nan 0.000 0.413 237 A N 0.289 123.079 122.820 -0.049 0.000 2.167 237 A HA 0.204 4.524 4.320 0.001 0.000 0.214 237 A C 1.820 179.388 177.584 -0.027 0.000 1.151 237 A CA 0.835 52.847 52.037 -0.042 0.000 0.735 237 A CB -0.733 18.235 19.000 -0.054 0.000 0.802 237 A HN 0.582 nan 8.150 nan 0.000 0.467 238 G N -0.158 108.629 108.800 -0.022 0.000 2.225 238 G HA2 -0.214 3.747 3.960 0.001 0.000 0.264 238 G HA3 -0.214 3.747 3.960 0.001 0.000 0.264 238 G C 0.239 175.135 174.900 -0.006 0.000 1.060 238 G CA 0.343 45.436 45.100 -0.011 0.000 0.833 238 G HN 0.609 nan 8.290 nan 0.000 0.498 239 S N 0.357 116.051 115.700 -0.008 0.000 2.584 239 S HA 0.405 4.875 4.470 0.001 0.000 0.270 239 S C 0.981 175.585 174.600 0.008 0.000 1.346 239 S CA 0.056 58.258 58.200 0.003 0.000 1.018 239 S CB 0.617 63.818 63.200 0.001 0.000 0.899 239 S HN 1.003 nan 8.310 nan 0.000 0.542 240 N N 1.433 120.142 118.700 0.014 0.000 2.326 240 N HA 0.019 4.760 4.740 0.001 0.000 0.239 240 N C 0.768 176.288 175.510 0.017 0.000 1.301 240 N CA -0.044 53.014 53.050 0.014 0.000 0.909 240 N CB 0.120 38.615 38.487 0.013 0.000 1.156 240 N HN 0.642 nan 8.380 nan 0.000 0.462 241 Q N -0.307 119.502 119.800 0.016 0.000 2.112 241 Q HA -0.219 4.122 4.340 0.001 0.000 0.206 241 Q C 1.894 177.908 176.000 0.023 0.000 0.987 241 Q CA 2.320 58.134 55.803 0.019 0.000 0.858 241 Q CB -0.443 28.305 28.738 0.017 0.000 0.905 241 Q HN 0.816 nan 8.270 nan 0.000 0.420 242 A N 1.069 123.903 122.820 0.023 0.000 1.908 242 A HA -0.276 4.044 4.320 0.001 0.000 0.218 242 A C 1.900 179.509 177.584 0.041 0.000 1.181 242 A CA 1.833 53.886 52.037 0.028 0.000 0.627 242 A CB -0.551 18.460 19.000 0.020 0.000 0.818 242 A HN 0.467 nan 8.150 nan 0.000 0.445 243 E N -0.602 119.626 120.200 0.047 0.000 2.072 243 E HA -0.184 4.166 4.350 0.001 0.000 0.190 243 E C 2.256 178.885 176.600 0.048 0.000 0.982 243 E CA 0.944 57.388 56.400 0.073 0.000 0.803 243 E CB -0.139 29.611 29.700 0.084 0.000 0.755 243 E HN 0.582 nan 8.360 nan 0.000 0.453 244 R N 0.059 120.575 120.500 0.027 0.000 2.083 244 R HA -0.191 4.149 4.340 0.001 0.000 0.237 244 R C 2.385 178.701 176.300 0.027 0.000 1.137 244 R CA 1.770 57.877 56.100 0.013 0.000 0.951 244 R CB -0.036 30.269 30.300 0.008 0.000 0.851 244 R HN 0.178 nan 8.270 nan 0.000 0.434 245 Q N 0.377 120.198 119.800 0.036 0.000 2.096 245 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 245 Q C 2.083 178.120 176.000 0.061 0.000 0.982 245 Q CA 1.684 57.514 55.803 0.045 0.000 0.850 245 Q CB -0.372 28.391 28.738 0.041 0.000 0.901 245 Q HN 0.392 nan 8.270 nan 0.000 0.422 246 R N -0.023 120.519 120.500 0.069 0.000 2.083 246 R HA -0.120 4.221 4.340 0.001 0.000 0.237 246 R C 2.180 178.548 176.300 0.114 0.000 1.137 246 R CA 1.048 57.206 56.100 0.097 0.000 0.951 246 R CB -0.150 30.220 30.300 0.116 0.000 0.851 246 R HN 0.167 nan 8.270 nan 0.000 0.434 247 L N 0.879 122.145 121.223 0.072 0.000 2.093 247 L HA -0.120 4.220 4.340 0.001 0.000 0.208 247 L C 2.622 179.563 176.870 0.118 0.000 1.085 247 L CA 1.567 56.447 54.840 0.068 0.000 0.755 247 L CB -1.132 40.909 42.059 -0.030 0.000 0.904 247 L HN 0.364 nan 8.230 nan 0.000 0.435 248 R N 0.155 120.699 120.500 0.073 0.000 2.094 248 R HA -0.197 4.143 4.340 0.001 0.000 0.239 248 R C 2.399 178.751 176.300 0.088 0.000 1.137 248 R CA 1.486 57.627 56.100 0.069 0.000 0.943 248 R CB -0.214 30.117 30.300 0.051 0.000 0.850 248 R HN 0.283 nan 8.270 nan 0.000 0.433 249 L N -0.120 121.161 121.223 0.098 0.000 2.042 249 L HA -0.208 4.132 4.340 0.001 0.000 0.210 249 L C 2.462 179.397 176.870 0.108 0.000 1.076 249 L CA 1.366 56.260 54.840 0.090 0.000 0.749 249 L CB -0.564 41.549 42.059 0.091 0.000 0.893 249 L HN 0.250 nan 8.230 nan 0.000 0.432 250 F N 0.997 120.959 119.950 0.021 0.000 2.126 250 F HA -0.176 4.351 4.527 0.001 0.000 0.299 250 F C 2.231 178.043 175.800 0.020 0.000 1.096 250 F CA 1.684 59.696 58.000 0.021 0.000 1.255 250 F CB -0.588 38.421 39.000 0.015 0.000 0.997 250 F HN -0.011 nan 8.300 nan 0.000 0.479 251 G N -0.425 108.429 108.800 0.090 0.000 2.422 251 G HA2 -0.239 3.721 3.960 0.001 0.000 0.218 251 G HA3 -0.239 3.721 3.960 0.001 0.000 0.218 251 G C 1.510 176.372 174.900 -0.063 0.000 1.146 251 G CA 0.868 45.967 45.100 -0.001 0.000 0.769 251 G HN 0.469 nan 8.290 nan 0.000 0.547 252 E N 0.343 120.527 120.200 -0.026 0.000 2.085 252 E HA -0.124 4.227 4.350 0.001 0.000 0.194 252 E C 2.553 179.114 176.600 -0.066 0.000 0.994 252 E CA 0.890 57.275 56.400 -0.024 0.000 0.801 252 E CB -0.010 29.695 29.700 0.009 0.000 0.743 252 E HN 0.187 nan 8.360 nan 0.000 0.453 253 K N 0.631 120.957 120.400 -0.123 0.000 2.097 253 K HA -0.098 4.222 4.320 0.001 0.000 0.205 253 K C 2.117 178.598 176.600 -0.198 0.000 1.050 253 K CA 0.673 56.867 56.287 -0.155 0.000 0.938 253 K CB -0.274 32.116 32.500 -0.183 0.000 0.718 253 K HN 0.178 nan 8.250 nan 0.000 0.442 254 I N 0.797 121.180 120.570 -0.311 0.000 2.163 254 I HA -0.191 3.979 4.170 0.001 0.000 0.243 254 I C 2.379 178.463 176.117 -0.055 0.000 1.085 254 I CA 1.714 62.880 61.300 -0.224 0.000 1.347 254 I CB -1.544 36.309 38.000 -0.245 0.000 1.044 254 I HN 0.200 nan 8.210 nan 0.000 0.408 255 G N 0.720 109.487 108.800 -0.054 0.000 2.402 255 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 255 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 255 G C 1.850 176.794 174.900 0.074 0.000 1.162 255 G CA 0.251 45.352 45.100 0.001 0.000 0.777 255 G HN 0.295 nan 8.290 nan 0.000 0.539 256 L N 0.791 122.031 121.223 0.028 0.000 2.012 256 L HA -0.114 4.226 4.340 0.001 0.000 0.210 256 L C 3.190 180.083 176.870 0.038 0.000 1.073 256 L CA 1.376 56.239 54.840 0.038 0.000 0.748 256 L CB -0.391 41.674 42.059 0.009 0.000 0.891 256 L HN 0.172 nan 8.230 nan 0.000 0.431 257 S N -0.552 115.153 115.700 0.008 0.000 2.368 257 S HA -0.167 4.303 4.470 0.001 0.000 0.224 257 S C 1.787 176.402 174.600 0.024 0.000 1.029 257 S CA 1.122 59.313 58.200 -0.015 0.000 0.988 257 S CB -0.390 62.775 63.200 -0.058 0.000 0.838 257 S HN 0.353 nan 8.310 nan 0.000 0.462 258 F N 2.492 122.399 119.950 -0.071 0.000 2.095 258 F HA -0.244 4.284 4.527 0.001 0.000 0.298 258 F C 2.554 178.332 175.800 -0.036 0.000 1.104 258 F CA 1.975 59.943 58.000 -0.054 0.000 1.232 258 F CB -0.383 38.597 39.000 -0.034 0.000 0.987 258 F HN 0.131 nan 8.300 nan 0.000 0.475 259 Q N 0.779 120.708 119.800 0.215 0.000 2.046 259 Q HA -0.154 4.187 4.340 0.001 0.000 0.200 259 Q C 2.173 178.174 176.000 0.003 0.000 0.975 259 Q CA 2.116 57.989 55.803 0.118 0.000 0.836 259 Q CB -0.670 28.159 28.738 0.151 0.000 0.896 259 Q HN 0.603 nan 8.270 nan 0.000 0.428 260 L N -0.278 120.952 121.223 0.012 0.000 2.017 260 L HA -0.193 4.148 4.340 0.001 0.000 0.208 260 L C 2.362 179.195 176.870 -0.062 0.000 1.073 260 L CA 1.219 56.059 54.840 -0.000 0.000 0.745 260 L CB -0.766 41.292 42.059 -0.001 0.000 0.894 260 L HN 0.372 nan 8.230 nan 0.000 0.432 261 A N -0.365 122.384 122.820 -0.118 0.000 1.908 261 A HA -0.317 4.003 4.320 0.001 0.000 0.218 261 A C 1.921 179.389 177.584 -0.192 0.000 1.181 261 A CA 2.331 54.266 52.037 -0.170 0.000 0.627 261 A CB -0.696 18.166 19.000 -0.230 0.000 0.818 261 A HN 0.456 nan 8.150 nan 0.000 0.445 262 D N -0.440 119.812 120.400 -0.246 0.000 2.097 262 D HA -0.122 4.519 4.640 0.001 0.000 0.197 262 D C 1.313 177.539 176.300 -0.124 0.000 0.984 262 D CA 1.395 55.252 54.000 -0.237 0.000 0.826 262 D CB -0.095 40.514 40.800 -0.319 0.000 0.973 262 D HN 0.362 nan 8.370 nan 0.000 0.460 263 D N -0.258 120.095 120.400 -0.078 0.000 2.178 263 D HA -0.104 4.536 4.640 0.001 0.000 0.202 263 D C 2.061 178.342 176.300 -0.031 0.000 0.974 263 D CA 0.250 54.230 54.000 -0.034 0.000 0.841 263 D CB -0.029 40.771 40.800 0.000 0.000 0.953 263 D HN 0.219 nan 8.370 nan 0.000 0.478 264 L N 0.649 121.848 121.223 -0.041 0.000 2.017 264 L HA -0.095 4.245 4.340 0.001 0.000 0.208 264 L C 2.579 179.418 176.870 -0.051 0.000 1.073 264 L CA 0.987 55.804 54.840 -0.038 0.000 0.745 264 L CB -1.195 40.835 42.059 -0.048 0.000 0.894 264 L HN 0.124 nan 8.230 nan 0.000 0.432 265 L N -0.374 120.803 121.223 -0.078 0.000 1.990 265 L HA -0.302 4.038 4.340 0.001 0.000 0.213 265 L C 2.354 179.192 176.870 -0.054 0.000 1.072 265 L CA 1.588 56.381 54.840 -0.077 0.000 0.755 265 L CB -0.607 41.389 42.059 -0.105 0.000 0.889 265 L HN 0.284 nan 8.230 nan 0.000 0.432 266 D N -0.254 120.116 120.400 -0.050 0.000 2.123 266 D HA -0.201 4.440 4.640 0.001 0.000 0.196 266 D C 1.978 178.264 176.300 -0.023 0.000 0.992 266 D CA 1.081 55.062 54.000 -0.033 0.000 0.833 266 D CB -0.287 40.496 40.800 -0.028 0.000 0.954 266 D HN 0.148 nan 8.370 nan 0.000 0.455 267 L N 0.689 121.899 121.223 -0.021 0.000 1.971 267 L HA -0.111 4.230 4.340 0.001 0.000 0.215 267 L C 1.315 178.176 176.870 -0.015 0.000 1.072 267 L CA 1.631 56.463 54.840 -0.013 0.000 0.758 267 L CB -1.024 41.031 42.059 -0.007 0.000 0.889 267 L HN 0.148 nan 8.230 nan 0.000 0.433 287 G N 1.497 110.294 108.800 -0.006 0.000 2.734 287 G HA2 0.298 4.259 3.960 0.001 0.000 0.287 287 G HA3 0.298 4.259 3.960 0.001 0.000 0.287 287 G C -0.526 174.371 174.900 -0.005 0.000 0.728 287 G CA 0.649 45.743 45.100 -0.009 0.000 1.999 287 G HN 0.089 nan 8.290 nan 0.000 0.535 288 T N 1.798 116.347 114.554 -0.010 0.000 2.893 288 T HA 0.278 4.629 4.350 0.001 0.000 0.291 288 T C 1.585 176.276 174.700 -0.015 0.000 1.028 288 T CA -0.625 61.476 62.100 0.001 0.000 0.995 288 T CB 1.626 70.498 68.868 0.007 0.000 1.051 288 T HN 0.168 nan 8.240 nan 0.000 0.470 289 L N 2.050 123.276 121.223 0.005 0.000 2.141 289 L HA -0.075 4.266 4.340 0.001 0.000 0.209 289 L C 2.520 179.377 176.870 -0.021 0.000 1.094 289 L CA 0.914 55.731 54.840 -0.039 0.000 0.763 289 L CB -0.502 41.590 42.059 0.056 0.000 0.908 289 L HN 0.509 nan 8.230 nan 0.000 0.437 290 V N 0.374 120.327 119.914 0.065 0.000 2.332 290 V HA -0.322 3.798 4.120 0.001 0.000 0.248 290 V C 2.802 178.905 176.094 0.015 0.000 1.055 290 V CA 1.942 64.289 62.300 0.077 0.000 1.038 290 V CB -0.937 30.924 31.823 0.063 0.000 0.651 290 V HN 0.497 nan 8.190 nan 0.000 0.450 291 A N -0.371 122.443 122.820 -0.010 0.000 1.902 291 A HA -0.108 4.213 4.320 0.001 0.000 0.217 291 A C 2.208 179.759 177.584 -0.055 0.000 1.181 291 A CA 1.701 53.722 52.037 -0.025 0.000 0.623 291 A CB -0.438 18.549 19.000 -0.023 0.000 0.818 291 A HN 0.497 nan 8.150 nan 0.000 0.443 292 L N -1.597 119.571 121.223 -0.093 0.000 2.131 292 L HA -0.039 4.302 4.340 0.001 0.000 0.206 292 L C 2.462 179.214 176.870 -0.197 0.000 1.087 292 L CA 0.846 55.604 54.840 -0.137 0.000 0.767 292 L CB -0.397 41.565 42.059 -0.160 0.000 0.917 292 L HN 0.271 nan 8.230 nan 0.000 0.441 293 R N 0.036 120.373 120.500 -0.272 0.000 2.282 293 R HA 0.313 4.654 4.340 0.001 0.000 0.195 293 R C 0.580 176.820 176.300 -0.100 0.000 0.909 293 R CA 0.656 56.522 56.100 -0.390 0.000 1.039 293 R CB 0.320 29.964 30.300 -1.093 0.000 1.015 293 R HN 0.302 nan 8.270 nan 0.000 0.513 294 G N 1.349 110.148 108.800 -0.003 0.000 2.690 294 G HA2 -0.240 3.721 3.960 0.001 0.000 0.686 294 G HA3 -0.240 3.721 3.960 0.001 0.000 0.686 294 G C 0.407 175.396 174.900 0.148 0.000 1.277 294 G CA -0.007 45.133 45.100 0.067 0.000 0.799 294 G HN 0.180 nan 8.290 nan 0.000 0.613 295 E N 0.374 120.632 120.200 0.096 0.000 2.077 295 E HA -0.053 4.298 4.350 0.001 0.000 0.193 295 E C 2.767 179.422 176.600 0.091 0.000 0.989 295 E CA 2.083 58.534 56.400 0.084 0.000 0.800 295 E CB -0.229 29.495 29.700 0.040 0.000 0.746 295 E HN 1.137 nan 8.360 nan 0.000 0.452 296 A N 0.628 123.504 122.820 0.093 0.000 1.902 296 A HA -0.198 4.123 4.320 0.001 0.000 0.217 296 A C 1.901 179.542 177.584 0.095 0.000 1.181 296 A CA 1.422 53.502 52.037 0.071 0.000 0.623 296 A CB -1.239 17.801 19.000 0.066 0.000 0.818 296 A HN 0.701 nan 8.150 nan 0.000 0.443 297 W N 0.646 121.937 121.300 -0.015 0.000 2.355 297 W HA -0.128 4.533 4.660 0.001 0.000 0.309 297 W C 2.399 178.908 176.519 -0.018 0.000 1.206 297 W CA 2.330 59.667 57.345 -0.014 0.000 1.284 297 W CB -0.155 29.298 29.460 -0.012 0.000 1.145 297 W HN 0.345 nan 8.180 nan 0.000 0.502 298 A N 0.757 123.731 122.820 0.256 0.000 1.902 298 A HA -0.167 4.153 4.320 0.001 0.000 0.217 298 A C 2.032 179.523 177.584 -0.155 0.000 1.181 298 A CA 1.762 53.832 52.037 0.054 0.000 0.623 298 A CB -0.755 18.375 19.000 0.215 0.000 0.818 298 A HN 0.405 nan 8.150 nan 0.000 0.443 299 R N -0.843 119.602 120.500 -0.092 0.000 2.092 299 R HA -0.126 4.215 4.340 0.001 0.000 0.231 299 R C 2.220 178.423 176.300 -0.162 0.000 1.119 299 R CA 1.436 57.471 56.100 -0.109 0.000 0.970 299 R CB -0.205 30.058 30.300 -0.063 0.000 0.864 299 R HN 0.640 nan 8.270 nan 0.000 0.440 300 E N 1.468 121.544 120.200 -0.205 0.000 2.072 300 E HA -0.199 4.152 4.350 0.001 0.000 0.191 300 E C 1.790 178.197 176.600 -0.321 0.000 0.985 300 E CA 1.472 57.733 56.400 -0.230 0.000 0.801 300 E CB 0.014 29.585 29.700 -0.216 0.000 0.750 300 E HN -0.068 nan 8.360 nan 0.000 0.452 301 K N 0.293 120.371 120.400 -0.536 0.000 2.097 301 K HA -0.021 4.299 4.320 0.001 0.000 0.206 301 K C 2.127 178.532 176.600 -0.325 0.000 1.049 301 K CA 1.254 57.197 56.287 -0.572 0.000 0.933 301 K CB -0.588 31.263 32.500 -1.082 0.000 0.717 301 K HN 0.277 nan 8.250 nan 0.000 0.442 302 L N 0.389 121.453 121.223 -0.264 0.000 2.012 302 L HA -0.248 4.092 4.340 0.001 0.000 0.210 302 L C 2.774 179.559 176.870 -0.142 0.000 1.073 302 L CA 1.824 56.562 54.840 -0.169 0.000 0.748 302 L CB -0.411 41.563 42.059 -0.142 0.000 0.891 302 L HN 0.439 nan 8.230 nan 0.000 0.431 303 Q N -0.188 119.527 119.800 -0.141 0.000 2.096 303 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 303 Q C 2.035 177.976 176.000 -0.098 0.000 0.982 303 Q CA 1.850 57.589 55.803 -0.107 0.000 0.850 303 Q CB 0.069 28.747 28.738 -0.101 0.000 0.901 303 Q HN 0.517 nan 8.270 nan 0.000 0.422 304 E N -0.052 120.074 120.200 -0.123 0.000 2.051 304 E HA -0.241 4.110 4.350 0.001 0.000 0.192 304 E C 2.106 178.657 176.600 -0.081 0.000 0.991 304 E CA 1.316 57.655 56.400 -0.102 0.000 0.799 304 E CB -0.018 29.604 29.700 -0.130 0.000 0.748 304 E HN 0.417 nan 8.360 nan 0.000 0.449 305 Q N 0.158 119.899 119.800 -0.099 0.000 2.124 305 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 305 Q C 2.301 178.258 176.000 -0.071 0.000 0.977 305 Q CA 1.115 56.869 55.803 -0.083 0.000 0.850 305 Q CB 0.091 28.772 28.738 -0.095 0.000 0.901 305 Q HN 0.135 nan 8.270 nan 0.000 0.429 306 V N 0.695 120.568 119.914 -0.069 0.000 2.358 306 V HA -0.269 3.851 4.120 0.001 0.000 0.246 306 V C 2.211 178.300 176.094 -0.008 0.000 1.047 306 V CA 1.766 64.039 62.300 -0.044 0.000 1.035 306 V CB -0.919 30.875 31.823 -0.047 0.000 0.658 306 V HN 0.406 nan 8.190 nan 0.000 0.452 307 A N -0.246 122.564 122.820 -0.017 0.000 1.902 307 A HA -0.253 4.068 4.320 0.001 0.000 0.217 307 A C 2.168 179.764 177.584 0.020 0.000 1.181 307 A CA 1.962 54.000 52.037 0.002 0.000 0.623 307 A CB -0.475 18.517 19.000 -0.014 0.000 0.818 307 A HN 0.623 nan 8.150 nan 0.000 0.443 308 E N -0.264 119.940 120.200 0.008 0.000 2.077 308 E HA -0.095 4.255 4.350 0.001 0.000 0.193 308 E C 2.338 178.978 176.600 0.067 0.000 0.989 308 E CA 0.923 57.338 56.400 0.025 0.000 0.800 308 E CB -0.308 29.394 29.700 0.004 0.000 0.746 308 E HN 0.617 nan 8.360 nan 0.000 0.452 309 A N 1.044 123.897 122.820 0.055 0.000 1.883 309 A HA -0.215 4.105 4.320 0.001 0.000 0.217 309 A C 2.355 180.125 177.584 0.310 0.000 1.186 309 A CA 1.863 53.985 52.037 0.142 0.000 0.624 309 A CB -0.552 18.411 19.000 -0.061 0.000 0.822 309 A HN 0.142 nan 8.150 nan 0.000 0.444 310 S N -0.785 115.030 115.700 0.191 0.000 2.368 310 S HA -0.175 4.296 4.470 0.001 0.000 0.225 310 S C 1.914 176.589 174.600 0.124 0.000 1.030 310 S CA 1.412 59.709 58.200 0.161 0.000 0.999 310 S CB -0.275 62.984 63.200 0.099 0.000 0.844 310 S HN 0.733 nan 8.310 nan 0.000 0.459 311 E N 0.911 121.170 120.200 0.099 0.000 2.150 311 E HA -0.078 4.272 4.350 0.001 0.000 0.193 311 E C 1.866 178.520 176.600 0.090 0.000 0.985 311 E CA 0.638 57.083 56.400 0.074 0.000 0.814 311 E CB -0.139 29.593 29.700 0.052 0.000 0.752 311 E HN 0.423 nan 8.360 nan 0.000 0.466 312 L N 0.343 121.647 121.223 0.136 0.000 2.131 312 L HA -0.166 4.175 4.340 0.001 0.000 0.210 312 L C 1.986 178.943 176.870 0.145 0.000 1.092 312 L CA 0.825 55.756 54.840 0.151 0.000 0.759 312 L CB -0.085 42.112 42.059 0.230 0.000 0.903 312 L HN 0.249 nan 8.230 nan 0.000 0.435 313 L N -1.235 120.069 121.223 0.135 0.000 2.628 313 L HA 0.162 4.503 4.340 0.001 0.000 0.229 313 L C 2.452 179.421 176.870 0.164 0.000 1.137 313 L CA -0.017 54.917 54.840 0.157 0.000 0.909 313 L CB -0.392 41.644 42.059 -0.039 0.000 1.137 313 L HN 0.128 nan 8.230 nan 0.000 0.470 314 A N 1.578 124.448 122.820 0.083 0.000 1.927 314 A HA -0.153 4.167 4.320 0.001 0.000 0.220 314 A C -0.078 177.495 177.584 -0.019 0.000 1.185 314 A CA 1.722 53.781 52.037 0.035 0.000 0.639 314 A CB -1.602 17.408 19.000 0.018 0.000 0.820 314 A HN 0.302 nan 8.150 nan 0.000 0.451 315 P HA -0.106 nan 4.420 nan 0.000 0.225 315 P C 0.353 177.434 177.300 -0.364 0.000 1.148 315 P CA 0.880 63.816 63.100 -0.274 0.000 0.779 315 P CB -0.166 31.280 31.700 -0.423 0.000 0.780 316 Y N -1.248 119.028 120.300 -0.040 0.000 2.490 316 Y HA 0.250 4.801 4.550 0.001 0.000 0.281 316 Y C 2.006 177.885 175.900 -0.036 0.000 1.174 316 Y CA 0.514 58.587 58.100 -0.046 0.000 1.295 316 Y CB -0.796 37.622 38.460 -0.069 0.000 1.062 316 Y HN -0.026 nan 8.280 nan 0.000 0.522 317 G N 0.771 109.613 108.800 0.070 0.000 2.582 317 G HA2 -0.369 3.592 3.960 0.001 0.000 0.288 317 G HA3 -0.369 3.592 3.960 0.001 0.000 0.288 317 G C 1.050 175.981 174.900 0.053 0.000 1.247 317 G CA 0.521 45.647 45.100 0.043 0.000 0.972 317 G HN 0.270 nan 8.290 nan 0.000 0.557 318 E N 0.420 120.642 120.200 0.037 0.000 2.209 318 E HA -0.137 4.213 4.350 0.001 0.000 0.196 318 E C 2.300 178.917 176.600 0.029 0.000 0.993 318 E CA 1.376 57.794 56.400 0.031 0.000 0.819 318 E CB -0.207 29.506 29.700 0.022 0.000 0.745 318 E HN 0.621 nan 8.360 nan 0.000 0.477 319 K N 0.656 121.077 120.400 0.034 0.000 2.360 319 K HA -0.037 4.283 4.320 0.001 0.000 0.201 319 K C 1.648 178.238 176.600 -0.017 0.000 1.046 319 K CA 0.894 57.189 56.287 0.013 0.000 0.945 319 K CB 0.055 32.573 32.500 0.029 0.000 0.750 319 K HN 0.044 nan 8.250 nan 0.000 0.464 320 A N -0.003 122.821 122.820 0.007 0.000 2.251 320 A HA 0.234 4.554 4.320 0.001 0.000 0.209 320 A C 1.920 179.503 177.584 -0.002 0.000 1.187 320 A CA 0.750 52.763 52.037 -0.039 0.000 0.823 320 A CB -0.217 18.780 19.000 -0.004 0.000 0.846 320 A HN 0.363 nan 8.150 nan 0.000 0.486 321 A N 0.668 123.504 122.820 0.027 0.000 1.908 321 A HA -0.153 4.168 4.320 0.001 0.000 0.218 321 A C 1.992 179.632 177.584 0.094 0.000 1.181 321 A CA 1.672 53.743 52.037 0.057 0.000 0.627 321 A CB -0.525 18.506 19.000 0.052 0.000 0.818 321 A HN 0.516 nan 8.150 nan 0.000 0.445 322 I N -0.676 119.951 120.570 0.094 0.000 2.179 322 I HA -0.247 3.924 4.170 0.001 0.000 0.242 322 I C 2.398 178.682 176.117 0.280 0.000 1.088 322 I CA 1.158 62.570 61.300 0.186 0.000 1.357 322 I CB -0.276 37.799 38.000 0.125 0.000 1.051 322 I HN 0.292 nan 8.210 nan 0.000 0.409 323 L N 0.187 121.503 121.223 0.155 0.000 2.093 323 L HA -0.185 4.156 4.340 0.001 0.000 0.208 323 L C 2.464 179.517 176.870 0.304 0.000 1.085 323 L CA 1.271 56.241 54.840 0.217 0.000 0.755 323 L CB -0.306 41.694 42.059 -0.099 0.000 0.904 323 L HN 0.214 nan 8.230 nan 0.000 0.435 324 I N -0.256 120.425 120.570 0.185 0.000 2.286 324 I HA -0.275 3.895 4.170 0.001 0.000 0.248 324 I C 2.747 178.953 176.117 0.148 0.000 1.115 324 I CA 1.091 62.509 61.300 0.196 0.000 1.392 324 I CB -0.392 37.683 38.000 0.126 0.000 1.065 324 I HN 0.200 nan 8.210 nan 0.000 0.418 325 A N 0.736 123.641 122.820 0.141 0.000 1.933 325 A HA -0.156 4.164 4.320 0.001 0.000 0.218 325 A C 2.544 180.077 177.584 -0.086 0.000 1.175 325 A CA 1.763 53.854 52.037 0.090 0.000 0.628 325 A CB -0.724 18.383 19.000 0.178 0.000 0.814 325 A HN 0.430 nan 8.150 nan 0.000 0.444 326 A N -0.029 122.777 122.820 -0.023 0.000 1.902 326 A HA 0.144 4.464 4.320 0.001 0.000 0.217 326 A C 2.518 179.994 177.584 -0.180 0.000 1.181 326 A CA 2.113 53.940 52.037 -0.350 0.000 0.623 326 A CB -1.056 18.109 19.000 0.275 0.000 0.818 326 A HN 1.064 nan 8.150 nan 0.000 0.443 327 A N -0.493 122.340 122.820 0.022 0.000 1.883 327 A HA -0.197 4.123 4.320 0.001 0.000 0.217 327 A C 2.269 179.811 177.584 -0.069 0.000 1.186 327 A CA 1.858 53.880 52.037 -0.023 0.000 0.624 327 A CB -0.481 18.536 19.000 0.028 0.000 0.822 327 A HN 0.531 nan 8.150 nan 0.000 0.444 328 R N -1.963 118.505 120.500 -0.053 0.000 2.092 328 R HA -0.098 4.242 4.340 0.001 0.000 0.231 328 R C 1.962 178.202 176.300 -0.102 0.000 1.119 328 R CA 1.569 57.632 56.100 -0.061 0.000 0.970 328 R CB -0.393 29.896 30.300 -0.018 0.000 0.864 328 R HN 0.571 nan 8.270 nan 0.000 0.440 329 F N 1.073 120.821 119.950 -0.337 0.000 2.075 329 F HA -0.175 4.353 4.527 0.001 0.000 0.297 329 F C 1.795 177.430 175.800 -0.275 0.000 1.113 329 F CA 1.544 59.313 58.000 -0.384 0.000 1.218 329 F CB -0.288 38.197 39.000 -0.859 0.000 0.984 329 F HN -0.060 nan 8.300 nan 0.000 0.472 330 I N 0.570 120.974 120.570 -0.277 0.000 2.127 330 I HA -0.347 3.823 4.170 0.001 0.000 0.241 330 I C 2.645 178.591 176.117 -0.285 0.000 1.075 330 I CA 1.541 62.692 61.300 -0.249 0.000 1.334 330 I CB -0.937 37.047 38.000 -0.026 0.000 1.040 330 I HN 0.277 nan 8.210 nan 0.000 0.405 331 A N -0.014 122.683 122.820 -0.206 0.000 2.066 331 A HA -0.112 4.208 4.320 0.001 0.000 0.218 331 A C 1.067 178.536 177.584 -0.191 0.000 1.157 331 A CA 1.022 52.956 52.037 -0.170 0.000 0.670 331 A CB -0.485 18.439 19.000 -0.126 0.000 0.804 331 A HN 0.642 nan 8.150 nan 0.000 0.453 332 E N 0.000 120.058 120.200 -0.236 0.000 2.725 332 E HA 0.000 4.350 4.350 0.001 0.000 0.291 332 E CA 0.000 56.274 56.400 -0.210 0.000 0.976 332 E CB 0.000 29.616 29.700 -0.140 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440