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 2woq_1_A DATA FIRST_RESID 5 DATA SEQUENCE PANRAYPYTR LRRNRRDDFS RRLVRENVLT VDDLILPVFV LDGVNQRESI DATA SEQUENCE PSMPGVERLS IDQLLIEAEE WVALGIPALA LFPVTPVEKK SLDAAEAYNP DATA SEQUENCE EGIAQRATRA LRERFPELGI ITDVALDPFT THGQDGILDD DGYVLNDVSI DATA SEQUENCE DVLVRQALSH AEAGAQVVAP SDMMDGRIGA IREALESAGH TNVRIMAYSA DATA SEQUENCE KYASAYYGPF RDAVGSASNL GKGNKATYQM DPANSDEALH EVAADLAEGA DATA SEQUENCE DMVMVKPGMP YLDIVRRVKD EFRAPTFVYQ VSGEYAMHMG AIQNGWLAES DATA SEQUENCE VILESLTAFK RAGADGILTY FAKQAAEQL 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.302 177.300 0.003 0.000 1.155 5 P CA 0.000 nan 63.100 nan 0.000 0.800 5 P CB 0.000 nan 31.700 nan 0.000 0.726 6 A N -0.032 122.787 122.820 -0.001 0.000 2.869 6 A HA -0.086 4.224 4.320 -0.016 0.000 0.280 6 A C 0.756 178.335 177.584 -0.008 0.000 1.458 6 A CA 1.891 53.924 52.037 -0.006 0.000 0.776 6 A CB -2.555 16.442 19.000 -0.005 0.000 1.028 6 A HN 2.152 nan 8.150 nan 0.000 0.547 7 N N -1.972 116.725 118.700 -0.006 0.000 2.721 7 N HA -0.224 4.506 4.740 -0.016 0.000 0.249 7 N C -0.063 175.446 175.510 -0.001 0.000 1.072 7 N CA 1.072 54.118 53.050 -0.007 0.000 0.710 7 N CB -0.880 37.592 38.487 -0.024 0.000 0.993 7 N HN 0.894 nan 8.380 nan 0.000 0.547 8 R N 0.745 121.254 120.500 0.015 0.000 2.401 8 R HA 0.535 4.866 4.340 -0.016 0.000 0.299 8 R C -0.011 176.330 176.300 0.067 0.000 1.064 8 R CA 0.262 56.384 56.100 0.037 0.000 1.000 8 R CB 0.864 31.187 30.300 0.039 0.000 0.973 8 R HN 0.236 nan 8.270 nan 0.000 0.438 9 A N 3.176 126.060 122.820 0.107 0.000 2.422 9 A HA 0.253 4.563 4.320 -0.016 0.000 0.302 9 A C -1.450 176.272 177.584 0.231 0.000 1.041 9 A CA -0.766 51.368 52.037 0.162 0.000 0.708 9 A CB 0.880 19.971 19.000 0.151 0.000 1.257 9 A HN 0.738 nan 8.150 nan 0.000 0.414 10 Y N 4.448 124.798 120.300 0.084 0.000 2.511 10 Y HA 0.382 4.922 4.550 -0.017 0.000 0.332 10 Y C -1.109 174.817 175.900 0.044 0.000 1.177 10 Y CA -0.539 57.589 58.100 0.047 0.000 1.422 10 Y CB 0.986 39.456 38.460 0.016 0.000 1.271 10 Y HN 0.538 nan 8.280 nan 0.000 0.550 11 P HA 0.020 nan 4.420 nan 0.000 0.261 11 P C 0.386 177.410 177.300 -0.462 0.000 1.268 11 P CA 0.588 63.100 63.100 -0.981 0.000 0.833 11 P CB 0.099 31.117 31.700 -1.135 0.000 1.231 12 Y N 0.989 121.187 120.300 -0.170 0.000 2.181 12 Y HA -0.068 4.473 4.550 -0.015 0.000 0.288 12 Y C 1.252 177.124 175.900 -0.048 0.000 1.146 12 Y CA 1.157 59.205 58.100 -0.086 0.000 1.164 12 Y CB -1.157 37.272 38.460 -0.052 0.000 0.982 12 Y HN -0.133 nan 8.280 nan 0.000 0.515 13 T N 2.611 117.251 114.554 0.142 0.000 2.749 13 T HA 0.453 4.794 4.350 -0.016 0.000 0.287 13 T C -0.266 174.499 174.700 0.108 0.000 0.970 13 T CA -0.646 61.516 62.100 0.103 0.000 0.980 13 T CB 0.527 69.458 68.868 0.105 0.000 0.924 13 T HN 0.061 nan 8.240 nan 0.000 0.456 14 R N 3.317 123.865 120.500 0.080 0.000 2.371 14 R HA 0.341 4.671 4.340 -0.016 0.000 0.312 14 R C 0.829 177.166 176.300 0.062 0.000 0.980 14 R CA -0.483 55.681 56.100 0.106 0.000 0.867 14 R CB 0.996 31.344 30.300 0.080 0.000 1.163 14 R HN 0.574 nan 8.270 nan 0.000 0.492 15 L N 1.909 123.167 121.223 0.058 0.000 2.362 15 L HA -0.082 4.249 4.340 -0.016 0.000 0.219 15 L C 1.968 178.842 176.870 0.007 0.000 1.134 15 L CA 1.192 56.046 54.840 0.024 0.000 0.807 15 L CB -0.207 41.861 42.059 0.016 0.000 0.927 15 L HN 0.430 nan 8.230 nan 0.000 0.447 16 R N -0.174 120.335 120.500 0.015 0.000 2.235 16 R HA -0.065 4.266 4.340 -0.016 0.000 0.213 16 R C 2.273 178.566 176.300 -0.013 0.000 1.059 16 R CA 0.543 56.643 56.100 -0.001 0.000 0.997 16 R CB -0.135 30.170 30.300 0.008 0.000 0.884 16 R HN 0.411 nan 8.270 nan 0.000 0.462 17 R N 0.536 121.032 120.500 -0.006 0.000 2.073 17 R HA -0.076 4.255 4.340 -0.016 0.000 0.234 17 R C 1.689 177.957 176.300 -0.054 0.000 1.134 17 R CA 1.296 57.386 56.100 -0.017 0.000 0.952 17 R CB -0.370 29.929 30.300 -0.003 0.000 0.850 17 R HN 0.205 nan 8.270 nan 0.000 0.433 18 N N 0.861 119.524 118.700 -0.061 0.000 2.289 18 N HA -0.117 4.614 4.740 -0.016 0.000 0.184 18 N C 1.474 176.902 175.510 -0.138 0.000 1.016 18 N CA 1.028 54.012 53.050 -0.110 0.000 0.872 18 N CB -0.110 38.329 38.487 -0.079 0.000 0.973 18 N HN 0.268 nan 8.380 nan 0.000 0.433 19 R N 0.184 120.629 120.500 -0.092 0.000 2.299 19 R HA 0.098 4.429 4.340 -0.016 0.000 0.197 19 R C 1.758 178.006 176.300 -0.087 0.000 0.971 19 R CA 0.060 56.109 56.100 -0.085 0.000 1.030 19 R CB 0.092 30.361 30.300 -0.052 0.000 0.932 19 R HN 0.020 nan 8.270 nan 0.000 0.477 20 R N 1.358 121.804 120.500 -0.090 0.000 2.091 20 R HA -0.054 4.276 4.340 -0.016 0.000 0.238 20 R C -0.177 176.088 176.300 -0.059 0.000 1.136 20 R CA 1.467 57.533 56.100 -0.057 0.000 0.959 20 R CB 0.043 30.323 30.300 -0.033 0.000 0.856 20 R HN 0.078 nan 8.270 nan 0.000 0.437 21 D N -1.542 118.778 120.400 -0.133 0.000 2.601 21 D HA 0.055 4.686 4.640 -0.016 0.000 0.230 21 D C -0.280 175.920 176.300 -0.168 0.000 1.106 21 D CA -0.441 53.500 54.000 -0.098 0.000 0.873 21 D CB 1.686 42.471 40.800 -0.025 0.000 1.515 21 D HN -0.079 nan 8.370 nan 0.000 0.468 22 D N 0.495 120.871 120.400 -0.039 0.000 2.123 22 D HA -0.207 4.423 4.640 -0.016 0.000 0.196 22 D C 1.923 178.194 176.300 -0.049 0.000 0.992 22 D CA 1.458 55.442 54.000 -0.027 0.000 0.833 22 D CB -0.066 40.756 40.800 0.037 0.000 0.954 22 D HN 0.465 nan 8.370 nan 0.000 0.455 23 F N 0.692 120.643 119.950 0.000 0.000 2.134 23 F HA -0.090 4.428 4.527 -0.015 0.000 0.299 23 F C 2.333 178.133 175.800 0.001 0.000 1.097 23 F CA 1.641 59.642 58.000 0.001 0.000 1.264 23 F CB -1.198 37.803 39.000 0.001 0.000 1.001 23 F HN 0.011 nan 8.300 nan 0.000 0.479 24 S N 0.627 115.523 115.700 -1.340 0.000 2.414 24 S HA -0.051 4.410 4.470 -0.016 0.000 0.227 24 S C 1.979 176.361 174.600 -0.363 0.000 1.022 24 S CA 0.507 58.180 58.200 -0.877 0.000 0.958 24 S CB -0.701 61.924 63.200 -0.957 0.000 0.797 24 S HN 0.508 nan 8.310 nan 0.000 0.493 25 R N 1.296 121.624 120.500 -0.288 0.000 2.081 25 R HA 0.055 4.385 4.340 -0.016 0.000 0.235 25 R C 2.747 178.991 176.300 -0.093 0.000 1.131 25 R CA 1.524 57.536 56.100 -0.146 0.000 0.960 25 R CB -0.298 29.937 30.300 -0.109 0.000 0.856 25 R HN 0.447 nan 8.270 nan 0.000 0.436 26 R N 0.537 120.994 120.500 -0.073 0.000 2.075 26 R HA -0.058 4.273 4.340 -0.016 0.000 0.232 26 R C 2.389 178.683 176.300 -0.011 0.000 1.126 26 R CA 1.112 57.200 56.100 -0.020 0.000 0.963 26 R CB -0.358 29.953 30.300 0.018 0.000 0.858 26 R HN 0.190 nan 8.270 nan 0.000 0.435 27 L N 0.556 121.771 121.223 -0.013 0.000 2.083 27 L HA -0.138 4.192 4.340 -0.016 0.000 0.209 27 L C 2.254 179.118 176.870 -0.010 0.000 1.083 27 L CA 1.085 55.931 54.840 0.011 0.000 0.752 27 L CB -0.331 41.753 42.059 0.042 0.000 0.899 27 L HN 0.193 nan 8.230 nan 0.000 0.433 28 V N -3.080 116.811 119.914 -0.038 0.000 3.650 28 V HA 0.098 4.208 4.120 -0.016 0.000 0.271 28 V C 1.292 177.370 176.094 -0.028 0.000 1.281 28 V CA -0.351 61.930 62.300 -0.032 0.000 1.120 28 V CB -0.530 31.267 31.823 -0.044 0.000 0.856 28 V HN 0.256 nan 8.190 nan 0.000 0.443 29 R N 1.510 121.992 120.500 -0.029 0.000 2.504 29 R HA -0.013 4.317 4.340 -0.016 0.000 0.291 29 R C 1.017 177.306 176.300 -0.017 0.000 0.974 29 R CA 0.746 56.831 56.100 -0.025 0.000 1.077 29 R CB 0.294 30.581 30.300 -0.022 0.000 0.926 29 R HN 0.600 nan 8.270 nan 0.000 0.407 30 E N 2.427 122.617 120.200 -0.018 0.000 2.230 30 E HA -0.004 4.336 4.350 -0.016 0.000 0.192 30 E C -0.130 176.462 176.600 -0.012 0.000 0.987 30 E CA 0.549 56.941 56.400 -0.014 0.000 0.841 30 E CB 0.235 29.926 29.700 -0.015 0.000 0.783 30 E HN 0.559 nan 8.360 nan 0.000 0.481 31 N N 0.152 118.843 118.700 -0.014 0.000 2.277 31 N HA 0.281 5.012 4.740 -0.016 0.000 0.286 31 N C -1.268 174.235 175.510 -0.011 0.000 1.140 31 N CA -0.386 52.657 53.050 -0.012 0.000 0.799 31 N CB 3.026 41.505 38.487 -0.014 0.000 1.596 31 N HN -0.131 nan 8.380 nan 0.000 0.473 32 V N -0.876 119.033 119.914 -0.008 0.000 2.709 32 V HA 0.619 4.730 4.120 -0.016 0.000 0.308 32 V C -0.699 175.393 176.094 -0.004 0.000 1.062 32 V CA -0.967 61.329 62.300 -0.006 0.000 0.901 32 V CB 1.852 33.673 31.823 -0.003 0.000 1.003 32 V HN 0.513 nan 8.190 nan 0.000 0.425 33 L N 4.620 125.842 121.223 -0.002 0.000 2.312 33 L HA 0.935 5.265 4.340 -0.016 0.000 0.281 33 L C 0.406 177.278 176.870 0.004 0.000 1.070 33 L CA 0.986 55.828 54.840 0.003 0.000 0.805 33 L CB 1.634 43.697 42.059 0.007 0.000 1.174 33 L HN 1.250 nan 8.230 nan 0.000 0.434 34 T N 0.508 115.064 114.554 0.004 0.000 2.865 34 T HA 0.373 4.713 4.350 -0.016 0.000 0.294 34 T C 1.048 175.752 174.700 0.006 0.000 1.119 34 T CA -0.162 61.941 62.100 0.006 0.000 1.007 34 T CB 0.872 69.743 68.868 0.004 0.000 1.225 34 T HN 0.635 nan 8.240 nan 0.000 0.515 35 V N -1.105 118.814 119.914 0.009 0.000 2.594 35 V HA -0.050 4.061 4.120 -0.016 0.000 0.253 35 V C 1.808 177.903 176.094 0.002 0.000 1.069 35 V CA 1.870 64.175 62.300 0.008 0.000 1.082 35 V CB -1.201 30.630 31.823 0.013 0.000 0.680 35 V HN 0.814 nan 8.190 nan 0.000 0.469 36 D N 0.971 121.373 120.400 0.004 0.000 2.311 36 D HA -0.121 4.509 4.640 -0.016 0.000 0.212 36 D C 1.522 177.824 176.300 0.004 0.000 0.972 36 D CA 1.496 55.500 54.000 0.006 0.000 0.887 36 D CB -0.301 40.503 40.800 0.006 0.000 0.915 36 D HN 0.571 nan 8.370 nan 0.000 0.497 37 D N -0.318 120.079 120.400 -0.005 0.000 2.339 37 D HA 0.074 4.705 4.640 -0.016 0.000 0.217 37 D C 0.361 176.650 176.300 -0.019 0.000 1.050 37 D CA 0.071 54.060 54.000 -0.017 0.000 0.856 37 D CB 0.674 41.463 40.800 -0.018 0.000 0.922 37 D HN 0.228 nan 8.370 nan 0.000 0.518 38 L N 1.022 122.232 121.223 -0.023 0.000 2.322 38 L HA 0.507 4.837 4.340 -0.016 0.000 0.281 38 L C -0.180 176.635 176.870 -0.090 0.000 1.014 38 L CA -0.626 54.181 54.840 -0.054 0.000 0.815 38 L CB 2.178 44.211 42.059 -0.043 0.000 1.247 38 L HN -0.327 nan 8.230 nan 0.000 0.421 39 I N 3.905 124.384 120.570 -0.151 0.000 2.436 39 I HA 0.300 4.460 4.170 -0.016 0.000 0.289 39 I C -0.847 175.081 176.117 -0.314 0.000 1.010 39 I CA -0.649 60.524 61.300 -0.212 0.000 1.098 39 I CB 2.413 40.280 38.000 -0.221 0.000 1.266 39 I HN 0.359 nan 8.210 nan 0.000 0.434 40 L N 9.851 130.863 121.223 -0.352 0.000 2.257 40 L HA 0.607 4.937 4.340 -0.016 0.000 0.290 40 L C -2.538 174.052 176.870 -0.466 0.000 1.044 40 L CA -1.761 52.795 54.840 -0.473 0.000 0.810 40 L CB 0.690 42.359 42.059 -0.650 0.000 1.193 40 L HN 0.236 nan 8.230 nan 0.000 0.425 41 P HA 0.327 nan 4.420 nan 0.000 0.279 41 P C -1.389 175.703 177.300 -0.348 0.000 1.239 41 P CA -0.242 62.663 63.100 -0.324 0.000 0.789 41 P CB 1.348 32.777 31.700 -0.452 0.000 0.933 42 V N 3.331 123.099 119.914 -0.244 0.000 2.760 42 V HA 0.413 4.524 4.120 -0.016 0.000 0.309 42 V C -0.634 175.330 176.094 -0.217 0.000 1.077 42 V CA -0.502 61.647 62.300 -0.251 0.000 0.910 42 V CB 1.556 33.324 31.823 -0.093 0.000 1.008 42 V HN 0.284 nan 8.190 nan 0.000 0.424 43 F N 2.903 122.944 119.950 0.152 0.000 2.405 43 F HA 0.640 5.157 4.527 -0.016 0.000 0.355 43 F C 0.184 176.029 175.800 0.075 0.000 1.121 43 F CA -0.778 57.279 58.000 0.096 0.000 1.112 43 F CB 1.603 40.591 39.000 -0.019 0.000 1.126 43 F HN 0.168 nan 8.300 nan 0.000 0.481 44 V N 5.353 125.410 119.914 0.238 0.000 2.409 44 V HA 0.428 4.539 4.120 -0.016 0.000 0.291 44 V C 0.045 176.204 176.094 0.107 0.000 1.020 44 V CA -0.847 61.541 62.300 0.146 0.000 0.848 44 V CB 1.446 33.333 31.823 0.108 0.000 0.990 44 V HN 0.576 nan 8.190 nan 0.000 0.430 45 L N 2.612 123.885 121.223 0.083 0.000 2.416 45 L HA 0.567 4.897 4.340 -0.016 0.000 0.262 45 L C 0.339 177.236 176.870 0.045 0.000 1.093 45 L CA -0.481 54.389 54.840 0.051 0.000 0.801 45 L CB 1.164 43.246 42.059 0.040 0.000 1.191 45 L HN 0.569 nan 8.230 nan 0.000 0.459 46 D N -0.296 120.124 120.400 0.032 0.000 2.433 46 D HA 0.506 5.136 4.640 -0.016 0.000 0.255 46 D C 0.386 176.700 176.300 0.023 0.000 1.226 46 D CA 1.027 55.044 54.000 0.029 0.000 1.015 46 D CB 1.256 42.070 40.800 0.023 0.000 1.091 46 D HN 0.707 nan 8.370 nan 0.000 0.527 47 G N -1.206 107.605 108.800 0.019 0.000 2.642 47 G HA2 -0.063 3.888 3.960 -0.016 0.000 0.231 47 G HA3 -0.063 3.888 3.960 -0.016 0.000 0.231 47 G C -0.862 174.048 174.900 0.016 0.000 1.338 47 G CA -0.136 44.973 45.100 0.015 0.000 0.883 47 G HN 1.010 nan 8.290 nan 0.000 0.570 48 V N -0.033 119.889 119.914 0.013 0.000 3.007 48 V HA 0.708 4.819 4.120 -0.016 0.000 0.311 48 V C 0.615 176.715 176.094 0.011 0.000 1.120 48 V CA 0.937 63.244 62.300 0.012 0.000 0.980 48 V CB 1.790 33.618 31.823 0.008 0.000 1.033 48 V HN 2.452 nan 8.190 nan 0.000 0.429 49 N N 3.187 121.895 118.700 0.012 0.000 2.725 49 N HA -0.156 4.574 4.740 -0.016 0.000 0.251 49 N C -0.742 174.776 175.510 0.013 0.000 1.031 49 N CA 1.107 54.163 53.050 0.011 0.000 0.720 49 N CB -0.543 37.948 38.487 0.007 0.000 0.930 49 N HN 0.699 nan 8.380 nan 0.000 0.543 50 Q N 0.817 120.628 119.800 0.018 0.000 2.330 50 Q HA 0.502 4.832 4.340 -0.016 0.000 0.269 50 Q C -0.283 175.734 176.000 0.028 0.000 1.022 50 Q CA -0.336 55.478 55.803 0.019 0.000 0.796 50 Q CB 1.834 30.584 28.738 0.019 0.000 1.271 50 Q HN 0.314 nan 8.270 nan 0.000 0.450 51 R N 1.387 121.902 120.500 0.026 0.000 2.538 51 R HA 0.494 4.825 4.340 -0.016 0.000 0.292 51 R C -0.813 175.502 176.300 0.025 0.000 1.008 51 R CA -0.478 55.644 56.100 0.035 0.000 0.896 51 R CB 2.201 32.523 30.300 0.037 0.000 1.187 51 R HN 0.516 nan 8.270 nan 0.000 0.440 52 E N 1.250 121.466 120.200 0.026 0.000 2.246 52 E HA 0.275 4.615 4.350 -0.016 0.000 0.266 52 E C -0.957 175.645 176.600 0.003 0.000 0.880 52 E CA -0.591 55.812 56.400 0.005 0.000 0.762 52 E CB 2.496 32.187 29.700 -0.014 0.000 1.180 52 E HN 0.372 nan 8.360 nan 0.000 0.416 53 S N 2.171 117.870 115.700 -0.001 0.000 2.580 53 S HA 0.307 4.767 4.470 -0.016 0.000 0.274 53 S C 0.220 174.799 174.600 -0.035 0.000 1.329 53 S CA -0.319 57.880 58.200 -0.002 0.000 1.036 53 S CB 0.363 63.567 63.200 0.006 0.000 0.919 53 S HN 0.345 nan 8.310 nan 0.000 0.515 54 I N 4.019 124.561 120.570 -0.047 0.000 2.328 54 I HA 0.246 4.406 4.170 -0.016 0.000 0.287 54 I C -1.797 174.285 176.117 -0.057 0.000 1.012 54 I CA -2.207 59.035 61.300 -0.097 0.000 1.195 54 I CB 1.665 39.561 38.000 -0.172 0.000 1.350 54 I HN 0.427 nan 8.210 nan 0.000 0.464 55 P HA -0.161 nan 4.420 nan 0.000 0.216 55 P C 1.292 178.578 177.300 -0.022 0.000 1.150 55 P CA 1.168 64.249 63.100 -0.031 0.000 0.837 55 P CB 0.165 31.843 31.700 -0.036 0.000 0.786 56 S N -2.535 113.143 115.700 -0.036 0.000 2.603 56 S HA 0.147 4.608 4.470 -0.016 0.000 0.220 56 S C 0.895 175.505 174.600 0.018 0.000 0.967 56 S CA 0.216 58.407 58.200 -0.014 0.000 0.920 56 S CB -0.743 62.442 63.200 -0.026 0.000 0.773 56 S HN 0.051 nan 8.310 nan 0.000 0.529 57 M N 2.066 121.678 119.600 0.019 0.000 2.389 57 M HA 0.365 4.836 4.480 -0.016 0.000 0.206 57 M C -3.087 173.324 176.300 0.185 0.000 0.976 57 M CA -1.855 53.517 55.300 0.119 0.000 0.648 57 M CB 1.520 34.076 32.600 -0.073 0.000 1.474 57 M HN -0.157 nan 8.290 nan 0.000 0.398 58 P HA 0.054 nan 4.420 nan 0.000 0.261 58 P C 1.050 178.474 177.300 0.208 0.000 1.183 58 P CA 1.389 64.565 63.100 0.126 0.000 0.761 58 P CB 0.533 32.268 31.700 0.060 0.000 0.785 59 G N 1.383 110.272 108.800 0.148 0.000 2.217 59 G HA2 -0.204 3.746 3.960 -0.016 0.000 0.246 59 G HA3 -0.204 3.746 3.960 -0.016 0.000 0.246 59 G C -0.016 174.967 174.900 0.138 0.000 0.990 59 G CA -0.113 45.087 45.100 0.166 0.000 0.627 59 G HN 0.541 nan 8.290 nan 0.000 0.522 60 V N 1.351 121.320 119.914 0.091 0.000 2.439 60 V HA 0.608 4.718 4.120 -0.016 0.000 0.282 60 V C 0.211 176.349 176.094 0.072 0.000 1.039 60 V CA -0.423 61.900 62.300 0.038 0.000 0.913 60 V CB 1.609 33.373 31.823 -0.099 0.000 0.983 60 V HN 0.380 nan 8.190 nan 0.000 0.460 61 E N 3.503 123.775 120.200 0.120 0.000 2.212 61 E HA 0.530 4.871 4.350 -0.016 0.000 0.268 61 E C -0.848 175.851 176.600 0.166 0.000 0.902 61 E CA -0.956 55.512 56.400 0.113 0.000 0.779 61 E CB 2.343 32.109 29.700 0.110 0.000 1.172 61 E HN 0.547 nan 8.360 nan 0.000 0.409 62 R N 2.060 122.629 120.500 0.116 0.000 2.357 62 R HA 0.440 4.770 4.340 -0.016 0.000 0.296 62 R C -0.448 175.922 176.300 0.117 0.000 1.052 62 R CA -0.231 55.955 56.100 0.143 0.000 0.988 62 R CB 0.524 30.852 30.300 0.047 0.000 1.025 62 R HN 0.301 nan 8.270 nan 0.000 0.469 63 L N 1.619 122.926 121.223 0.139 0.000 2.386 63 L HA 0.361 4.691 4.340 -0.016 0.000 0.271 63 L C 0.362 177.287 176.870 0.091 0.000 0.993 63 L CA -0.952 53.954 54.840 0.110 0.000 0.819 63 L CB 2.151 44.294 42.059 0.140 0.000 1.294 63 L HN 0.737 nan 8.230 nan 0.000 0.414 64 S N 1.342 117.079 115.700 0.063 0.000 2.589 64 S HA 0.283 4.744 4.470 -0.016 0.000 0.265 64 S C 1.191 175.825 174.600 0.056 0.000 1.342 64 S CA -0.559 57.672 58.200 0.052 0.000 1.005 64 S CB 0.959 64.180 63.200 0.035 0.000 0.909 64 S HN 0.547 nan 8.310 nan 0.000 0.555 65 I N 1.483 122.083 120.570 0.050 0.000 2.264 65 I HA -0.224 3.936 4.170 -0.016 0.000 0.248 65 I C 2.395 178.538 176.117 0.043 0.000 1.111 65 I CA 1.745 63.076 61.300 0.052 0.000 1.382 65 I CB -0.609 37.416 38.000 0.043 0.000 1.060 65 I HN 0.828 nan 8.210 nan 0.000 0.418 66 D N 0.593 121.010 120.400 0.029 0.000 2.123 66 D HA -0.249 4.381 4.640 -0.016 0.000 0.196 66 D C 1.844 178.153 176.300 0.015 0.000 0.992 66 D CA 1.296 55.307 54.000 0.018 0.000 0.833 66 D CB -0.592 40.214 40.800 0.010 0.000 0.954 66 D HN 0.365 nan 8.370 nan 0.000 0.455 67 Q N 0.055 119.866 119.800 0.019 0.000 2.119 67 Q HA -0.036 4.294 4.340 -0.016 0.000 0.201 67 Q C 2.497 178.491 176.000 -0.009 0.000 0.972 67 Q CA 0.342 56.149 55.803 0.007 0.000 0.847 67 Q CB -0.606 28.146 28.738 0.023 0.000 0.903 67 Q HN 0.329 nan 8.270 nan 0.000 0.433 68 L N 0.731 121.975 121.223 0.035 0.000 2.012 68 L HA -0.159 4.172 4.340 -0.016 0.000 0.210 68 L C 2.129 179.001 176.870 0.003 0.000 1.073 68 L CA 1.540 56.414 54.840 0.056 0.000 0.748 68 L CB -0.753 41.380 42.059 0.124 0.000 0.891 68 L HN 0.142 nan 8.230 nan 0.000 0.431 69 L N -1.122 120.138 121.223 0.062 0.000 2.079 69 L HA -0.251 4.079 4.340 -0.016 0.000 0.210 69 L C 2.489 179.425 176.870 0.109 0.000 1.081 69 L CA 1.516 56.446 54.840 0.151 0.000 0.752 69 L CB -0.458 41.657 42.059 0.092 0.000 0.896 69 L HN 0.312 nan 8.230 nan 0.000 0.433 70 I N -0.791 119.771 120.570 -0.014 0.000 2.163 70 I HA -0.214 3.947 4.170 -0.016 0.000 0.240 70 I C 2.575 178.558 176.117 -0.222 0.000 1.081 70 I CA 0.980 62.241 61.300 -0.064 0.000 1.353 70 I CB -0.299 37.667 38.000 -0.057 0.000 1.054 70 I HN 0.209 nan 8.210 nan 0.000 0.407 71 E N 1.064 121.030 120.200 -0.390 0.000 2.110 71 E HA -0.205 4.136 4.350 -0.016 0.000 0.193 71 E C 2.308 178.064 176.600 -1.406 0.000 0.988 71 E CA 1.399 57.294 56.400 -0.841 0.000 0.804 71 E CB -0.361 28.798 29.700 -0.901 0.000 0.745 71 E HN 0.499 nan 8.360 nan 0.000 0.458 72 A N 1.515 123.717 122.820 -1.030 0.000 2.024 72 A HA -0.230 4.080 4.320 -0.016 0.000 0.220 72 A C 2.013 179.136 177.584 -0.767 0.000 1.164 72 A CA 1.442 53.009 52.037 -0.783 0.000 0.643 72 A CB -0.446 18.307 19.000 -0.412 0.000 0.806 72 A HN 0.238 nan 8.150 nan 0.000 0.451 73 E N -0.727 119.170 120.200 -0.504 0.000 2.085 73 E HA -0.256 4.084 4.350 -0.016 0.000 0.194 73 E C 2.040 178.503 176.600 -0.229 0.000 0.994 73 E CA 1.478 57.738 56.400 -0.233 0.000 0.801 73 E CB -0.130 29.581 29.700 0.018 0.000 0.743 73 E HN 0.850 nan 8.360 nan 0.000 0.453 74 E N -0.094 119.918 120.200 -0.314 0.000 2.107 74 E HA -0.157 4.184 4.350 -0.016 0.000 0.191 74 E C 1.739 178.301 176.600 -0.064 0.000 0.982 74 E CA 0.820 57.104 56.400 -0.194 0.000 0.809 74 E CB 0.057 29.622 29.700 -0.225 0.000 0.756 74 E HN 0.294 nan 8.360 nan 0.000 0.459 75 W N 0.278 121.505 121.300 -0.123 0.000 2.381 75 W HA -0.092 4.559 4.660 -0.015 0.000 0.301 75 W C 2.140 178.572 176.519 -0.145 0.000 1.205 75 W CA 0.267 57.537 57.345 -0.125 0.000 1.285 75 W CB -1.153 28.219 29.460 -0.145 0.000 1.133 75 W HN 0.038 nan 8.180 nan 0.000 0.521 76 V N 1.195 121.089 119.914 -0.034 0.000 2.295 76 V HA -0.284 3.826 4.120 -0.016 0.000 0.246 76 V C 2.617 178.702 176.094 -0.015 0.000 1.049 76 V CA 2.421 64.670 62.300 -0.084 0.000 1.024 76 V CB -1.564 30.112 31.823 -0.245 0.000 0.648 76 V HN 0.125 nan 8.190 nan 0.000 0.447 77 A N -0.324 122.487 122.820 -0.015 0.000 1.908 77 A HA -0.179 4.132 4.320 -0.016 0.000 0.218 77 A C 2.158 179.760 177.584 0.030 0.000 1.181 77 A CA 1.819 53.863 52.037 0.012 0.000 0.627 77 A CB -0.584 18.419 19.000 0.006 0.000 0.818 77 A HN 0.525 nan 8.150 nan 0.000 0.445 78 L N -1.414 119.839 121.223 0.050 0.000 2.362 78 L HA 0.064 4.394 4.340 -0.016 0.000 0.219 78 L C 1.764 178.660 176.870 0.044 0.000 1.134 78 L CA 0.701 55.577 54.840 0.060 0.000 0.807 78 L CB -0.289 41.828 42.059 0.096 0.000 0.927 78 L HN 0.637 nan 8.230 nan 0.000 0.447 79 G N 0.288 109.110 108.800 0.036 0.000 2.132 79 G HA2 -0.266 3.684 3.960 -0.016 0.000 0.234 79 G HA3 -0.266 3.684 3.960 -0.016 0.000 0.234 79 G C 0.237 175.146 174.900 0.015 0.000 0.989 79 G CA -0.369 44.745 45.100 0.023 0.000 0.676 79 G HN 0.248 nan 8.290 nan 0.000 0.522 80 I N 1.953 122.534 120.570 0.018 0.000 2.662 80 I HA 0.097 4.257 4.170 -0.016 0.000 0.285 80 I C 0.075 176.180 176.117 -0.020 0.000 1.161 80 I CA -1.275 60.018 61.300 -0.012 0.000 1.415 80 I CB 1.036 39.014 38.000 -0.036 0.000 1.385 80 I HN -0.003 nan 8.210 nan 0.000 0.552 81 P HA 0.042 nan 4.420 nan 0.000 0.222 81 P C 0.019 177.297 177.300 -0.037 0.000 1.153 81 P CA 0.711 63.800 63.100 -0.019 0.000 0.798 81 P CB 0.501 32.197 31.700 -0.007 0.000 0.796 82 A N -0.765 122.014 122.820 -0.068 0.000 2.606 82 A HA 0.666 4.976 4.320 -0.016 0.000 0.293 82 A C -1.443 176.058 177.584 -0.139 0.000 1.082 82 A CA -0.657 51.325 52.037 -0.092 0.000 0.685 82 A CB 0.698 19.633 19.000 -0.107 0.000 1.284 82 A HN -0.037 nan 8.150 nan 0.000 0.408 83 L N 0.664 121.805 121.223 -0.137 0.000 2.334 83 L HA 0.785 5.116 4.340 -0.016 0.000 0.273 83 L C 0.331 177.080 176.870 -0.202 0.000 1.013 83 L CA -0.858 53.872 54.840 -0.183 0.000 0.816 83 L CB 2.060 44.051 42.059 -0.113 0.000 1.278 83 L HN 0.866 nan 8.230 nan 0.000 0.431 84 A N 3.959 126.637 122.820 -0.238 0.000 2.267 84 A HA 0.659 4.969 4.320 -0.016 0.000 0.315 84 A C -0.545 176.818 177.584 -0.369 0.000 1.297 84 A CA -0.482 51.384 52.037 -0.285 0.000 0.865 84 A CB 0.381 19.267 19.000 -0.190 0.000 1.165 84 A HN 0.635 nan 8.150 nan 0.000 0.513 85 L N 2.117 123.068 121.223 -0.453 0.000 2.305 85 L HA 0.459 4.790 4.340 -0.016 0.000 0.281 85 L C -1.085 175.398 176.870 -0.645 0.000 1.085 85 L CA -0.009 54.608 54.840 -0.372 0.000 0.813 85 L CB 0.575 42.496 42.059 -0.231 0.000 1.157 85 L HN 0.644 nan 8.230 nan 0.000 0.436 86 F N 3.839 123.798 119.950 0.014 0.000 2.610 86 F HA 0.363 4.880 4.527 -0.016 0.000 0.355 86 F C -2.065 173.810 175.800 0.125 0.000 1.140 86 F CA -2.170 55.904 58.000 0.124 0.000 1.037 86 F CB 1.368 40.504 39.000 0.226 0.000 1.287 86 F HN 0.266 nan 8.300 nan 0.000 0.457 87 P HA 0.123 nan 4.420 nan 0.000 0.275 87 P C -0.492 176.848 177.300 0.067 0.000 1.228 87 P CA -0.145 63.034 63.100 0.132 0.000 0.786 87 P CB 2.013 33.798 31.700 0.142 0.000 0.927 88 V N 3.557 123.493 119.914 0.037 0.000 2.259 88 V HA 0.110 4.220 4.120 -0.016 0.000 0.267 88 V C 0.638 176.700 176.094 -0.053 0.000 1.051 88 V CA -0.156 62.118 62.300 -0.043 0.000 0.830 88 V CB 0.029 31.827 31.823 -0.041 0.000 1.080 88 V HN 0.537 nan 8.190 nan 0.000 0.467 89 T N 7.314 121.802 114.554 -0.110 0.000 2.888 89 T HA 0.203 4.544 4.350 -0.016 0.000 0.301 89 T C -2.165 172.502 174.700 -0.055 0.000 1.001 89 T CA -0.560 61.494 62.100 -0.076 0.000 1.147 89 T CB 0.720 69.483 68.868 -0.174 0.000 0.931 89 T HN 0.376 nan 8.240 nan 0.000 0.541 90 P HA 0.054 nan 4.420 nan 0.000 0.266 90 P C 1.157 178.443 177.300 -0.024 0.000 1.195 90 P CA -0.254 62.835 63.100 -0.019 0.000 0.768 90 P CB 0.504 32.203 31.700 -0.003 0.000 0.838 91 V N 3.425 123.321 119.914 -0.030 0.000 2.380 91 V HA -0.249 3.862 4.120 -0.016 0.000 0.251 91 V C 1.976 178.059 176.094 -0.018 0.000 1.063 91 V CA 2.361 64.643 62.300 -0.030 0.000 1.055 91 V CB -0.885 30.921 31.823 -0.029 0.000 0.657 91 V HN 0.695 nan 8.190 nan 0.000 0.455 92 E N -0.673 119.520 120.200 -0.012 0.000 2.409 92 E HA -0.202 4.139 4.350 -0.016 0.000 0.198 92 E C 1.551 178.150 176.600 -0.003 0.000 1.024 92 E CA 0.868 57.264 56.400 -0.007 0.000 0.861 92 E CB -0.352 29.345 29.700 -0.005 0.000 0.788 92 E HN 0.498 nan 8.360 nan 0.000 0.521 93 K N 1.006 121.408 120.400 0.004 0.000 2.374 93 K HA 0.179 4.489 4.320 -0.016 0.000 0.196 93 K C 0.375 176.990 176.600 0.026 0.000 1.023 93 K CA 0.049 56.346 56.287 0.017 0.000 1.103 93 K CB 0.593 33.117 32.500 0.041 0.000 0.848 93 K HN 0.126 nan 8.250 nan 0.000 0.528 94 K N 1.488 121.891 120.400 0.006 0.000 2.154 94 K HA 0.217 4.527 4.320 -0.016 0.000 0.264 94 K C 0.341 176.932 176.600 -0.015 0.000 1.008 94 K CA -0.157 56.127 56.287 -0.004 0.000 0.937 94 K CB 1.181 33.657 32.500 -0.041 0.000 1.002 94 K HN 0.018 nan 8.250 nan 0.000 0.469 95 S N 0.403 116.088 115.700 -0.025 0.000 2.615 95 S HA 0.277 4.737 4.470 -0.016 0.000 0.269 95 S C 0.526 175.107 174.600 -0.030 0.000 1.161 95 S CA -0.970 57.217 58.200 -0.021 0.000 0.817 95 S CB 0.494 63.685 63.200 -0.015 0.000 1.131 95 S HN 0.500 nan 8.310 nan 0.000 0.467 96 L N 0.768 121.996 121.223 0.007 0.000 2.217 96 L HA 0.013 4.344 4.340 -0.016 0.000 0.211 96 L C 1.662 178.568 176.870 0.059 0.000 1.107 96 L CA 1.634 56.504 54.840 0.050 0.000 0.783 96 L CB -0.558 41.549 42.059 0.080 0.000 0.919 96 L HN 0.888 nan 8.230 nan 0.000 0.442 97 D N -0.225 120.199 120.400 0.040 0.000 2.339 97 D HA 0.062 4.692 4.640 -0.016 0.000 0.217 97 D C 1.149 177.476 176.300 0.046 0.000 1.050 97 D CA 0.529 54.562 54.000 0.054 0.000 0.856 97 D CB 0.102 40.939 40.800 0.062 0.000 0.922 97 D HN 0.098 nan 8.370 nan 0.000 0.518 98 A N -0.303 122.525 122.820 0.013 0.000 2.799 98 A HA -0.193 4.117 4.320 -0.016 0.000 0.287 98 A C 1.925 179.407 177.584 -0.170 0.000 1.484 98 A CA 1.181 53.219 52.037 0.002 0.000 0.813 98 A CB -2.159 16.878 19.000 0.063 0.000 1.009 98 A HN 0.796 nan 8.150 nan 0.000 0.545 99 A N -0.677 122.003 122.820 -0.233 0.000 1.940 99 A HA -0.068 4.242 4.320 -0.016 0.000 0.219 99 A C 1.728 178.756 177.584 -0.926 0.000 1.176 99 A CA 2.236 53.895 52.037 -0.630 0.000 0.631 99 A CB -0.331 18.494 19.000 -0.291 0.000 0.814 99 A HN 1.041 nan 8.150 nan 0.000 0.446 100 E N 0.360 120.272 120.200 -0.481 0.000 2.267 100 E HA -0.093 4.247 4.350 -0.016 0.000 0.197 100 E C 1.872 177.971 176.600 -0.834 0.000 0.998 100 E CA 1.245 57.394 56.400 -0.419 0.000 0.830 100 E CB -0.493 29.202 29.700 -0.007 0.000 0.751 100 E HN 0.523 nan 8.360 nan 0.000 0.491 101 A N 0.020 122.102 122.820 -1.230 0.000 1.986 101 A HA -0.198 4.113 4.320 -0.016 0.000 0.220 101 A C 1.604 178.788 177.584 -0.666 0.000 1.171 101 A CA 1.772 52.955 52.037 -1.424 0.000 0.640 101 A CB -0.815 17.699 19.000 -0.810 0.000 0.811 101 A HN 0.583 nan 8.150 nan 0.000 0.451 102 Y N -2.324 117.743 120.300 -0.387 0.000 2.636 102 Y HA 0.435 4.976 4.550 -0.016 0.000 0.260 102 Y C 0.161 175.963 175.900 -0.165 0.000 1.177 102 Y CA -1.448 56.497 58.100 -0.258 0.000 1.209 102 Y CB -0.940 37.391 38.460 -0.214 0.000 1.166 102 Y HN 0.144 nan 8.280 nan 0.000 0.531 103 N N 3.792 122.329 118.700 -0.272 0.000 2.452 103 N HA 0.064 4.795 4.740 -0.016 0.000 0.266 103 N C -1.880 173.609 175.510 -0.035 0.000 1.209 103 N CA -2.009 50.961 53.050 -0.132 0.000 0.929 103 N CB 1.324 39.717 38.487 -0.157 0.000 1.063 103 N HN 0.069 nan 8.380 nan 0.000 0.472 104 P HA -0.067 nan 4.420 nan 0.000 0.223 104 P C -0.040 177.269 177.300 0.015 0.000 1.144 104 P CA 1.182 64.294 63.100 0.020 0.000 0.783 104 P CB 0.349 32.063 31.700 0.024 0.000 0.771 105 E N -0.713 119.490 120.200 0.004 0.000 2.496 105 E HA 0.223 4.564 4.350 -0.016 0.000 0.200 105 E C 1.055 177.662 176.600 0.011 0.000 1.016 105 E CA -0.120 56.285 56.400 0.008 0.000 0.962 105 E CB 0.081 29.784 29.700 0.005 0.000 1.071 105 E HN 0.110 nan 8.360 nan 0.000 0.457 106 G N 0.807 109.613 108.800 0.010 0.000 2.606 106 G HA2 0.172 4.123 3.960 -0.016 0.000 0.252 106 G HA3 0.172 4.123 3.960 -0.016 0.000 0.252 106 G C 1.236 176.173 174.900 0.060 0.000 1.206 106 G CA -0.542 44.578 45.100 0.034 0.000 0.861 106 G HN 0.073 nan 8.290 nan 0.000 0.561 107 I N 1.141 121.767 120.570 0.092 0.000 2.151 107 I HA -0.302 3.858 4.170 -0.016 0.000 0.243 107 I C 3.124 179.279 176.117 0.065 0.000 1.080 107 I CA 1.803 63.150 61.300 0.079 0.000 1.339 107 I CB -0.248 37.809 38.000 0.094 0.000 1.039 107 I HN 0.543 nan 8.210 nan 0.000 0.409 108 A N 0.065 122.935 122.820 0.084 0.000 1.902 108 A HA -0.269 4.041 4.320 -0.016 0.000 0.217 108 A C 2.200 179.766 177.584 -0.031 0.000 1.181 108 A CA 1.763 53.802 52.037 0.003 0.000 0.623 108 A CB -0.577 18.414 19.000 -0.015 0.000 0.818 108 A HN 0.404 nan 8.150 nan 0.000 0.443 109 Q N -0.451 119.366 119.800 0.029 0.000 2.046 109 Q HA -0.068 4.263 4.340 -0.016 0.000 0.200 109 Q C 2.283 178.294 176.000 0.018 0.000 0.975 109 Q CA 1.715 57.539 55.803 0.036 0.000 0.836 109 Q CB -0.238 28.538 28.738 0.063 0.000 0.896 109 Q HN 0.647 nan 8.270 nan 0.000 0.428 110 R N -0.110 120.404 120.500 0.022 0.000 2.081 110 R HA -0.045 4.285 4.340 -0.016 0.000 0.235 110 R C 2.247 178.558 176.300 0.017 0.000 1.131 110 R CA 1.199 57.311 56.100 0.019 0.000 0.960 110 R CB -0.478 29.836 30.300 0.023 0.000 0.856 110 R HN 0.269 nan 8.270 nan 0.000 0.436 111 A N 0.402 123.233 122.820 0.018 0.000 1.902 111 A HA -0.157 4.154 4.320 -0.016 0.000 0.217 111 A C 2.173 179.766 177.584 0.015 0.000 1.181 111 A CA 1.948 53.999 52.037 0.024 0.000 0.623 111 A CB -0.810 18.204 19.000 0.023 0.000 0.818 111 A HN 0.279 nan 8.150 nan 0.000 0.443 112 T N -0.226 114.320 114.554 -0.014 0.000 2.674 112 T HA -0.162 4.179 4.350 -0.016 0.000 0.265 112 T C 2.064 176.766 174.700 0.003 0.000 1.039 112 T CA 1.578 63.665 62.100 -0.021 0.000 1.150 112 T CB -0.277 68.555 68.868 -0.060 0.000 0.864 112 T HN 0.509 nan 8.240 nan 0.000 0.427 113 R N 0.938 121.441 120.500 0.005 0.000 2.103 113 R HA -0.074 4.257 4.340 -0.016 0.000 0.242 113 R C 2.795 179.099 176.300 0.006 0.000 1.142 113 R CA 1.444 57.548 56.100 0.007 0.000 0.960 113 R CB -0.558 29.746 30.300 0.007 0.000 0.858 113 R HN 0.388 nan 8.270 nan 0.000 0.439 114 A N 1.124 123.950 122.820 0.011 0.000 1.873 114 A HA -0.116 4.195 4.320 -0.016 0.000 0.215 114 A C 2.213 179.807 177.584 0.017 0.000 1.186 114 A CA 1.113 53.153 52.037 0.006 0.000 0.616 114 A CB -0.495 18.515 19.000 0.017 0.000 0.823 114 A HN 0.168 nan 8.150 nan 0.000 0.442 115 L N -0.957 120.308 121.223 0.070 0.000 2.056 115 L HA -0.151 4.180 4.340 -0.016 0.000 0.207 115 L C 2.822 179.767 176.870 0.126 0.000 1.078 115 L CA 0.908 55.845 54.840 0.161 0.000 0.749 115 L CB -0.407 41.759 42.059 0.178 0.000 0.901 115 L HN 0.251 nan 8.230 nan 0.000 0.433 116 R N 0.013 120.550 120.500 0.062 0.000 2.096 116 R HA -0.199 4.132 4.340 -0.016 0.000 0.235 116 R C 2.043 178.351 176.300 0.014 0.000 1.127 116 R CA 1.380 57.507 56.100 0.044 0.000 0.968 116 R CB -0.549 29.765 30.300 0.023 0.000 0.861 116 R HN 0.503 nan 8.270 nan 0.000 0.440 117 E N 0.369 120.558 120.200 -0.017 0.000 2.047 117 E HA -0.191 4.150 4.350 -0.016 0.000 0.191 117 E C 2.064 178.589 176.600 -0.125 0.000 0.987 117 E CA 0.951 57.318 56.400 -0.055 0.000 0.799 117 E CB 0.086 29.753 29.700 -0.055 0.000 0.752 117 E HN -0.017 nan 8.360 nan 0.000 0.449 118 R N -0.702 119.667 120.500 -0.217 0.000 2.073 118 R HA -0.012 4.319 4.340 -0.016 0.000 0.229 118 R C -0.035 175.836 176.300 -0.717 0.000 1.120 118 R CA 1.121 56.890 56.100 -0.551 0.000 0.967 118 R CB 0.113 29.941 30.300 -0.786 0.000 0.862 118 R HN 0.067 nan 8.270 nan 0.000 0.436 119 F N -0.626 119.323 119.950 -0.001 0.000 2.660 119 F HA 0.388 4.906 4.527 -0.016 0.000 0.352 119 F C -1.888 173.914 175.800 0.005 0.000 1.257 119 F CA -2.479 55.523 58.000 0.004 0.000 1.200 119 F CB 1.892 40.899 39.000 0.012 0.000 1.473 119 F HN -0.074 nan 8.300 nan 0.000 0.561 120 P HA -0.155 nan 4.420 nan 0.000 0.219 120 P C 1.230 178.577 177.300 0.078 0.000 1.146 120 P CA 1.389 64.534 63.100 0.074 0.000 0.808 120 P CB 0.380 32.103 31.700 0.039 0.000 0.779 121 E N -1.150 119.108 120.200 0.097 0.000 2.442 121 E HA 0.024 4.365 4.350 -0.016 0.000 0.195 121 E C 0.645 177.282 176.600 0.061 0.000 1.030 121 E CA -0.077 56.364 56.400 0.069 0.000 0.869 121 E CB -0.213 29.525 29.700 0.063 0.000 0.857 121 E HN 0.215 nan 8.360 nan 0.000 0.505 122 L N 1.494 122.770 121.223 0.088 0.000 2.360 122 L HA 0.248 4.578 4.340 -0.016 0.000 0.276 122 L C 0.457 177.342 176.870 0.026 0.000 1.121 122 L CA 0.029 54.898 54.840 0.048 0.000 0.845 122 L CB 1.014 43.103 42.059 0.050 0.000 1.143 122 L HN -0.089 nan 8.230 nan 0.000 0.452 123 G N 6.484 115.279 108.800 -0.007 0.000 2.378 123 G HA2 0.424 4.374 3.960 -0.016 0.000 0.255 123 G HA3 0.424 4.374 3.960 -0.016 0.000 0.255 123 G C -0.445 174.425 174.900 -0.050 0.000 1.270 123 G CA -0.505 44.575 45.100 -0.033 0.000 0.876 123 G HN 0.518 nan 8.290 nan 0.000 0.521 124 I N 3.388 123.925 120.570 -0.055 0.000 2.355 124 I HA 0.318 4.478 4.170 -0.016 0.000 0.288 124 I C -0.057 175.988 176.117 -0.120 0.000 0.999 124 I CA -0.913 60.339 61.300 -0.080 0.000 1.163 124 I CB 1.418 39.385 38.000 -0.057 0.000 1.316 124 I HN 0.315 nan 8.210 nan 0.000 0.454 125 I N 6.200 126.673 120.570 -0.162 0.000 2.359 125 I HA 0.190 4.351 4.170 -0.016 0.000 0.284 125 I C 0.710 176.684 176.117 -0.237 0.000 1.018 125 I CA -0.379 60.812 61.300 -0.182 0.000 1.173 125 I CB 1.482 39.362 38.000 -0.200 0.000 1.326 125 I HN 0.575 nan 8.210 nan 0.000 0.462 126 T N 0.483 114.899 114.554 -0.230 0.000 2.899 126 T HA 0.268 4.609 4.350 -0.016 0.000 0.284 126 T C -0.349 174.221 174.700 -0.218 0.000 1.004 126 T CA -0.776 61.116 62.100 -0.347 0.000 1.043 126 T CB 1.876 70.361 68.868 -0.639 0.000 1.013 126 T HN 0.394 nan 8.240 nan 0.000 0.518 127 D N 0.971 121.231 120.400 -0.233 0.000 2.317 127 D HA 0.327 4.958 4.640 -0.016 0.000 0.234 127 D C -0.759 175.633 176.300 0.154 0.000 1.112 127 D CA -0.526 53.428 54.000 -0.077 0.000 0.840 127 D CB 0.742 41.445 40.800 -0.161 0.000 1.078 127 D HN 0.378 nan 8.370 nan 0.000 0.486 128 V N 3.562 123.547 119.914 0.117 0.000 2.320 128 V HA 0.714 4.825 4.120 -0.016 0.000 0.265 128 V C 0.188 176.308 176.094 0.043 0.000 1.048 128 V CA -0.091 62.271 62.300 0.104 0.000 0.865 128 V CB -0.119 31.732 31.823 0.046 0.000 1.043 128 V HN 0.763 nan 8.190 nan 0.000 0.474 129 A N 4.497 127.385 122.820 0.114 0.000 2.599 129 A HA 0.717 5.028 4.320 -0.016 0.000 0.294 129 A C -0.280 177.440 177.584 0.225 0.000 1.055 129 A CA -0.501 51.595 52.037 0.098 0.000 0.683 129 A CB 1.246 20.288 19.000 0.072 0.000 1.278 129 A HN 0.548 nan 8.150 nan 0.000 0.412 130 L N 0.898 122.211 121.223 0.151 0.000 2.638 130 L HA 0.104 4.434 4.340 -0.016 0.000 0.232 130 L C 1.908 178.881 176.870 0.173 0.000 1.099 130 L CA 0.766 55.747 54.840 0.236 0.000 0.883 130 L CB -0.150 41.972 42.059 0.104 0.000 1.136 130 L HN 0.992 nan 8.230 nan 0.000 0.492 131 D N 1.318 121.762 120.400 0.074 0.000 2.182 131 D HA -0.177 4.454 4.640 -0.016 0.000 0.201 131 D C -0.988 175.255 176.300 -0.095 0.000 0.986 131 D CA 0.922 54.930 54.000 0.014 0.000 0.847 131 D CB -1.139 39.686 40.800 0.041 0.000 0.942 131 D HN 0.278 nan 8.370 nan 0.000 0.467 132 P HA 0.078 nan 4.420 nan 0.000 0.245 132 P C 0.438 177.253 177.300 -0.809 0.000 1.212 132 P CA 0.521 63.272 63.100 -0.582 0.000 0.774 132 P CB -0.200 30.972 31.700 -0.881 0.000 0.999 133 F N -1.695 118.232 119.950 -0.038 0.000 2.746 133 F HA 0.151 4.669 4.527 -0.016 0.000 0.313 133 F C 1.222 176.946 175.800 -0.126 0.000 1.095 133 F CA -0.107 57.847 58.000 -0.076 0.000 1.224 133 F CB -0.882 38.072 39.000 -0.076 0.000 1.060 133 F HN -0.257 nan 8.300 nan 0.000 0.584 134 T N -2.059 112.452 114.554 -0.072 0.000 2.909 134 T HA 0.229 4.570 4.350 -0.016 0.000 0.289 134 T C 1.435 175.934 174.700 -0.335 0.000 1.005 134 T CA 0.120 62.040 62.100 -0.301 0.000 1.084 134 T CB 1.580 70.068 68.868 -0.634 0.000 0.975 134 T HN 0.239 nan 8.240 nan 0.000 0.509 135 T N -0.266 114.099 114.554 -0.315 0.000 2.788 135 T HA -0.240 4.100 4.350 -0.016 0.000 0.268 135 T C 1.602 176.227 174.700 -0.126 0.000 1.044 135 T CA 1.754 63.760 62.100 -0.157 0.000 1.139 135 T CB -0.943 67.891 68.868 -0.056 0.000 0.867 135 T HN 0.970 nan 8.240 nan 0.000 0.454 136 H N 0.457 119.536 119.070 0.015 0.000 2.548 136 H HA 0.490 5.037 4.556 -0.016 0.000 0.268 136 H C 1.858 177.196 175.328 0.017 0.000 0.975 136 H CA -0.107 55.950 56.048 0.016 0.000 1.195 136 H CB -0.809 28.966 29.762 0.021 0.000 1.397 136 H HN 0.507 nan 8.280 nan 0.000 0.572 137 G N 0.036 108.806 108.800 -0.050 0.000 2.168 137 G HA2 -0.322 3.628 3.960 -0.016 0.000 0.263 137 G HA3 -0.322 3.628 3.960 -0.016 0.000 0.263 137 G C 0.101 175.090 174.900 0.148 0.000 0.977 137 G CA 0.376 45.492 45.100 0.027 0.000 0.659 137 G HN 0.471 nan 8.290 nan 0.000 0.533 138 Q N 0.235 120.265 119.800 0.383 0.000 2.317 138 Q HA 0.368 4.699 4.340 -0.016 0.000 0.229 138 Q C 0.118 176.221 176.000 0.173 0.000 0.984 138 Q CA -0.137 55.841 55.803 0.293 0.000 0.911 138 Q CB 0.349 29.221 28.738 0.223 0.000 1.217 138 Q HN 0.422 nan 8.270 nan 0.000 0.501 139 D N 0.257 120.701 120.400 0.072 0.000 3.008 139 D HA 0.392 5.023 4.640 -0.016 0.000 0.242 139 D C 0.261 176.424 176.300 -0.228 0.000 1.222 139 D CA 0.153 54.098 54.000 -0.091 0.000 0.883 139 D CB -0.046 40.673 40.800 -0.136 0.000 1.110 139 D HN 0.616 nan 8.370 nan 0.000 0.455 140 G N -0.328 108.426 108.800 -0.076 0.000 2.327 140 G HA2 0.147 4.098 3.960 -0.016 0.000 0.291 140 G HA3 0.147 4.098 3.960 -0.016 0.000 0.291 140 G C -1.610 173.313 174.900 0.037 0.000 1.290 140 G CA -1.028 44.022 45.100 -0.083 0.000 0.857 140 G HN 0.001 nan 8.290 nan 0.000 0.520 141 I N 1.280 121.851 120.570 0.001 0.000 2.441 141 I HA 0.365 4.525 4.170 -0.016 0.000 0.287 141 I C 0.597 176.709 176.117 -0.010 0.000 1.049 141 I CA -0.372 60.960 61.300 0.053 0.000 1.381 141 I CB 0.611 38.632 38.000 0.034 0.000 1.409 141 I HN 0.319 nan 8.210 nan 0.000 0.523 142 L N 5.577 126.798 121.223 -0.003 0.000 2.334 142 L HA 0.269 4.599 4.340 -0.016 0.000 0.277 142 L C 0.462 177.327 176.870 -0.008 0.000 1.075 142 L CA -0.853 53.939 54.840 -0.081 0.000 0.804 142 L CB 1.043 42.962 42.059 -0.234 0.000 1.174 142 L HN 0.598 nan 8.230 nan 0.000 0.438 143 D N 0.194 120.611 120.400 0.028 0.000 2.478 143 D HA 0.018 4.648 4.640 -0.016 0.000 0.274 143 D C 0.435 176.759 176.300 0.040 0.000 1.234 143 D CA -0.484 53.550 54.000 0.056 0.000 1.069 143 D CB 0.523 41.386 40.800 0.105 0.000 1.113 143 D HN 0.367 nan 8.370 nan 0.000 0.571 144 D N -0.920 119.504 120.400 0.039 0.000 2.221 144 D HA -0.117 4.513 4.640 -0.016 0.000 0.204 144 D C 0.591 176.908 176.300 0.028 0.000 0.982 144 D CA 1.046 55.063 54.000 0.028 0.000 0.857 144 D CB -0.145 40.670 40.800 0.024 0.000 0.934 144 D HN 0.397 nan 8.370 nan 0.000 0.475 145 D N -0.941 119.485 120.400 0.043 0.000 2.328 145 D HA 0.173 4.804 4.640 -0.016 0.000 0.221 145 D C 1.410 177.745 176.300 0.058 0.000 1.072 145 D CA 0.455 54.482 54.000 0.045 0.000 0.850 145 D CB 0.441 41.267 40.800 0.043 0.000 0.922 145 D HN 0.227 nan 8.370 nan 0.000 0.516 146 G N 1.005 109.830 108.800 0.042 0.000 2.143 146 G HA2 -0.324 3.627 3.960 -0.016 0.000 0.248 146 G HA3 -0.324 3.627 3.960 -0.016 0.000 0.248 146 G C -0.015 174.920 174.900 0.060 0.000 0.991 146 G CA 0.052 45.155 45.100 0.006 0.000 0.689 146 G HN 0.426 nan 8.290 nan 0.000 0.522 147 Y N 0.757 121.045 120.300 -0.021 0.000 2.304 147 Y HA 0.525 5.065 4.550 -0.016 0.000 0.328 147 Y C 0.587 176.484 175.900 -0.005 0.000 1.123 147 Y CA -0.861 57.243 58.100 0.008 0.000 1.218 147 Y CB 1.417 39.886 38.460 0.015 0.000 1.207 147 Y HN 0.152 nan 8.280 nan 0.000 0.495 148 V N 8.572 128.092 119.914 -0.658 0.000 2.397 148 V HA 0.016 4.127 4.120 -0.016 0.000 0.262 148 V C 0.196 175.882 176.094 -0.681 0.000 1.047 148 V CA -0.220 61.744 62.300 -0.559 0.000 1.003 148 V CB -0.444 31.059 31.823 -0.533 0.000 1.037 148 V HN 0.624 nan 8.190 nan 0.000 0.480 149 L N 4.646 125.702 121.223 -0.278 0.000 2.462 149 L HA 0.128 4.458 4.340 -0.016 0.000 0.272 149 L C 1.533 178.336 176.870 -0.111 0.000 1.166 149 L CA 0.185 54.971 54.840 -0.090 0.000 0.880 149 L CB 0.108 42.168 42.059 0.002 0.000 1.142 149 L HN 0.620 nan 8.230 nan 0.000 0.473 150 N N 1.407 120.082 118.700 -0.042 0.000 2.092 150 N HA -0.165 4.565 4.740 -0.016 0.000 0.189 150 N C 1.152 176.639 175.510 -0.038 0.000 1.040 150 N CA 1.537 54.557 53.050 -0.050 0.000 0.845 150 N CB 0.260 38.754 38.487 0.011 0.000 1.017 150 N HN 0.636 nan 8.380 nan 0.000 0.426 151 D N -0.590 119.805 120.400 -0.008 0.000 2.162 151 D HA -0.038 4.593 4.640 -0.016 0.000 0.203 151 D C 2.016 178.305 176.300 -0.019 0.000 0.967 151 D CA 0.434 54.427 54.000 -0.012 0.000 0.840 151 D CB -0.342 40.459 40.800 0.001 0.000 0.972 151 D HN 0.077 nan 8.370 nan 0.000 0.482 152 V N 0.772 120.678 119.914 -0.014 0.000 2.407 152 V HA -0.219 3.891 4.120 -0.016 0.000 0.248 152 V C 2.389 178.468 176.094 -0.025 0.000 1.055 152 V CA 1.662 63.954 62.300 -0.014 0.000 1.049 152 V CB -0.427 31.395 31.823 -0.001 0.000 0.662 152 V HN 0.151 nan 8.190 nan 0.000 0.455 153 S N -0.320 115.355 115.700 -0.042 0.000 2.368 153 S HA -0.067 4.393 4.470 -0.016 0.000 0.224 153 S C 1.877 176.447 174.600 -0.051 0.000 1.029 153 S CA 1.390 59.558 58.200 -0.053 0.000 0.988 153 S CB -0.295 62.844 63.200 -0.101 0.000 0.838 153 S HN 0.504 nan 8.310 nan 0.000 0.462 154 I N 1.892 122.431 120.570 -0.053 0.000 2.264 154 I HA -0.236 3.925 4.170 -0.016 0.000 0.248 154 I C 1.949 178.035 176.117 -0.053 0.000 1.111 154 I CA 1.168 62.438 61.300 -0.050 0.000 1.382 154 I CB -0.469 37.506 38.000 -0.041 0.000 1.060 154 I HN 0.181 nan 8.210 nan 0.000 0.418 155 D N 0.421 120.791 120.400 -0.051 0.000 2.123 155 D HA -0.142 4.489 4.640 -0.016 0.000 0.196 155 D C 2.301 178.547 176.300 -0.090 0.000 0.992 155 D CA 1.200 55.159 54.000 -0.068 0.000 0.833 155 D CB -0.272 40.491 40.800 -0.061 0.000 0.954 155 D HN 0.182 nan 8.370 nan 0.000 0.455 156 V N 0.765 120.647 119.914 -0.053 0.000 2.379 156 V HA -0.163 3.948 4.120 -0.016 0.000 0.245 156 V C 2.635 178.709 176.094 -0.033 0.000 1.044 156 V CA 0.902 63.191 62.300 -0.019 0.000 1.036 156 V CB -0.490 31.370 31.823 0.061 0.000 0.664 156 V HN 0.162 nan 8.190 nan 0.000 0.453 157 L N -0.245 120.951 121.223 -0.046 0.000 2.042 157 L HA -0.171 4.159 4.340 -0.016 0.000 0.210 157 L C 2.504 179.318 176.870 -0.095 0.000 1.076 157 L CA 1.169 55.972 54.840 -0.062 0.000 0.749 157 L CB -0.754 41.272 42.059 -0.054 0.000 0.893 157 L HN 0.185 nan 8.230 nan 0.000 0.432 158 V N -0.169 119.689 119.914 -0.093 0.000 2.295 158 V HA -0.289 3.821 4.120 -0.016 0.000 0.246 158 V C 2.654 178.664 176.094 -0.139 0.000 1.049 158 V CA 1.811 64.049 62.300 -0.102 0.000 1.024 158 V CB -0.606 31.165 31.823 -0.087 0.000 0.648 158 V HN 0.421 nan 8.190 nan 0.000 0.447 159 R N -0.351 120.042 120.500 -0.178 0.000 2.081 159 R HA -0.236 4.095 4.340 -0.016 0.000 0.235 159 R C 2.411 178.604 176.300 -0.178 0.000 1.131 159 R CA 1.891 57.845 56.100 -0.244 0.000 0.960 159 R CB -0.428 29.554 30.300 -0.531 0.000 0.856 159 R HN 0.627 nan 8.270 nan 0.000 0.436 160 Q N 0.685 120.391 119.800 -0.158 0.000 2.050 160 Q HA -0.168 4.163 4.340 -0.016 0.000 0.202 160 Q C 2.104 177.763 176.000 -0.568 0.000 0.980 160 Q CA 1.782 57.397 55.803 -0.314 0.000 0.840 160 Q CB -0.124 28.444 28.738 -0.282 0.000 0.898 160 Q HN 0.363 nan 8.270 nan 0.000 0.424 161 A N 0.888 123.492 122.820 -0.358 0.000 1.908 161 A HA -0.179 4.131 4.320 -0.016 0.000 0.218 161 A C 2.098 179.549 177.584 -0.222 0.000 1.181 161 A CA 1.391 53.269 52.037 -0.265 0.000 0.627 161 A CB -0.804 18.120 19.000 -0.126 0.000 0.818 161 A HN 0.475 nan 8.150 nan 0.000 0.445 162 L N 0.375 121.486 121.223 -0.187 0.000 2.046 162 L HA -0.212 4.118 4.340 -0.016 0.000 0.208 162 L C 3.068 179.847 176.870 -0.152 0.000 1.077 162 L CA 1.708 56.458 54.840 -0.151 0.000 0.747 162 L CB -0.482 41.526 42.059 -0.084 0.000 0.896 162 L HN 0.642 nan 8.230 nan 0.000 0.432 163 S N -1.599 114.011 115.700 -0.149 0.000 2.402 163 S HA -0.218 4.243 4.470 -0.016 0.000 0.229 163 S C 1.733 176.333 174.600 0.000 0.000 1.021 163 S CA 1.067 59.224 58.200 -0.071 0.000 0.974 163 S CB -0.741 62.430 63.200 -0.049 0.000 0.800 163 S HN 0.545 nan 8.310 nan 0.000 0.484 164 H N 1.334 120.348 119.070 -0.094 0.000 2.357 164 H HA 0.183 4.729 4.556 -0.016 0.000 0.301 164 H C 2.668 177.910 175.328 -0.143 0.000 1.082 164 H CA 0.741 56.730 56.048 -0.098 0.000 1.342 164 H CB -0.234 29.473 29.762 -0.092 0.000 1.389 164 H HN 0.590 nan 8.280 nan 0.000 0.511 165 A N 1.320 124.063 122.820 -0.128 0.000 1.902 165 A HA -0.182 4.128 4.320 -0.016 0.000 0.217 165 A C 2.130 179.546 177.584 -0.281 0.000 1.181 165 A CA 1.474 53.291 52.037 -0.366 0.000 0.623 165 A CB -0.157 18.289 19.000 -0.923 0.000 0.818 165 A HN 0.306 nan 8.150 nan 0.000 0.443 166 E N -0.116 119.979 120.200 -0.175 0.000 2.153 166 E HA -0.121 4.219 4.350 -0.016 0.000 0.194 166 E C 2.098 178.712 176.600 0.024 0.000 0.988 166 E CA 1.184 57.591 56.400 0.012 0.000 0.811 166 E CB -0.448 29.275 29.700 0.038 0.000 0.746 166 E HN 0.593 nan 8.360 nan 0.000 0.466 167 A N -0.307 122.520 122.820 0.011 0.000 2.206 167 A HA 0.235 4.546 4.320 -0.016 0.000 0.211 167 A C 1.680 179.269 177.584 0.008 0.000 1.158 167 A CA 1.244 53.292 52.037 0.018 0.000 0.761 167 A CB -0.024 18.992 19.000 0.028 0.000 0.801 167 A HN 0.298 nan 8.150 nan 0.000 0.473 168 G N -2.331 106.470 108.800 0.001 0.000 2.168 168 G HA2 0.166 4.116 3.960 -0.016 0.000 0.197 168 G HA3 0.166 4.116 3.960 -0.016 0.000 0.197 168 G C 0.377 175.270 174.900 -0.011 0.000 0.997 168 G CA 0.049 45.152 45.100 0.005 0.000 0.658 168 G HN 1.518 nan 8.290 nan 0.000 0.513 169 A N -0.049 122.753 122.820 -0.030 0.000 2.546 169 A HA 0.547 4.857 4.320 -0.016 0.000 0.243 169 A C 1.286 178.846 177.584 -0.039 0.000 1.063 169 A CA 1.379 53.388 52.037 -0.046 0.000 0.757 169 A CB 0.269 19.230 19.000 -0.064 0.000 0.991 169 A HN 0.513 nan 8.150 nan 0.000 0.503 170 Q N 0.933 120.710 119.800 -0.038 0.000 2.245 170 Q HA 0.146 4.476 4.340 -0.016 0.000 0.201 170 Q C -0.188 175.784 176.000 -0.047 0.000 0.955 170 Q CA 0.976 56.761 55.803 -0.031 0.000 0.870 170 Q CB 0.171 28.893 28.738 -0.027 0.000 0.945 170 Q HN 0.531 nan 8.270 nan 0.000 0.461 171 V N 0.736 120.610 119.914 -0.067 0.000 2.686 171 V HA 0.450 4.561 4.120 -0.016 0.000 0.306 171 V C -0.771 175.282 176.094 -0.067 0.000 1.065 171 V CA -1.200 61.052 62.300 -0.080 0.000 0.894 171 V CB 1.963 33.711 31.823 -0.125 0.000 1.004 171 V HN 0.010 nan 8.190 nan 0.000 0.424 172 V N 1.302 121.194 119.914 -0.037 0.000 2.513 172 V HA 0.997 5.107 4.120 -0.016 0.000 0.299 172 V C 0.164 176.265 176.094 0.011 0.000 1.035 172 V CA -0.621 61.685 62.300 0.009 0.000 0.889 172 V CB 1.569 33.419 31.823 0.046 0.000 0.988 172 V HN 1.195 nan 8.190 nan 0.000 0.440 173 A N 5.492 128.341 122.820 0.048 0.000 2.536 173 A HA 0.817 5.128 4.320 -0.016 0.000 0.329 173 A C -2.816 174.860 177.584 0.152 0.000 1.321 173 A CA -1.725 50.395 52.037 0.138 0.000 0.804 173 A CB 0.730 19.864 19.000 0.224 0.000 1.126 173 A HN 0.743 nan 8.150 nan 0.000 0.480 174 P HA 0.114 nan 4.420 nan 0.000 0.275 174 P C 0.724 177.978 177.300 -0.076 0.000 1.276 174 P CA 0.260 63.368 63.100 0.013 0.000 0.782 174 P CB 1.088 32.798 31.700 0.017 0.000 0.851 175 S N 1.153 116.638 115.700 -0.358 0.000 2.568 175 S HA 0.013 4.474 4.470 -0.016 0.000 0.232 175 S C 0.985 175.348 174.600 -0.395 0.000 0.975 175 S CA -0.280 57.407 58.200 -0.856 0.000 0.949 175 S CB -0.408 61.985 63.200 -1.344 0.000 0.829 175 S HN 0.394 nan 8.310 nan 0.000 0.479 176 D N 0.928 121.210 120.400 -0.197 0.000 2.289 176 D HA -0.048 4.583 4.640 -0.016 0.000 0.207 176 D C 0.855 177.104 176.300 -0.085 0.000 0.966 176 D CA 0.221 54.138 54.000 -0.139 0.000 0.868 176 D CB -0.347 40.376 40.800 -0.129 0.000 0.943 176 D HN 0.253 nan 8.370 nan 0.000 0.514 177 M N -0.266 119.315 119.600 -0.031 0.000 2.818 177 M HA -0.153 4.317 4.480 -0.016 0.000 0.194 177 M C -0.438 175.866 176.300 0.007 0.000 0.586 177 M CA 0.662 55.980 55.300 0.030 0.000 0.664 177 M CB -1.588 31.087 32.600 0.124 0.000 2.418 177 M HN 0.207 nan 8.290 nan 0.000 0.517 178 M N 0.540 120.104 119.600 -0.060 0.000 2.238 178 M HA 0.183 4.654 4.480 -0.016 0.000 0.347 178 M C 0.643 176.931 176.300 -0.019 0.000 1.173 178 M CA 0.203 55.463 55.300 -0.066 0.000 1.147 178 M CB 0.195 32.738 32.600 -0.095 0.000 1.547 178 M HN 0.033 nan 8.290 nan 0.000 0.455 179 D N 1.613 122.012 120.400 -0.001 0.000 2.414 179 D HA 0.284 4.915 4.640 -0.016 0.000 0.242 179 D C 1.294 177.594 176.300 0.001 0.000 1.129 179 D CA 0.969 54.975 54.000 0.010 0.000 0.885 179 D CB 0.664 41.479 40.800 0.024 0.000 1.198 179 D HN 0.913 nan 8.370 nan 0.000 0.437 180 G N 2.449 111.251 108.800 0.003 0.000 2.196 180 G HA2 -0.403 3.547 3.960 -0.016 0.000 0.268 180 G HA3 -0.403 3.547 3.960 -0.016 0.000 0.268 180 G C 1.304 176.199 174.900 -0.009 0.000 0.975 180 G CA 0.942 46.041 45.100 -0.001 0.000 0.648 180 G HN 0.648 nan 8.290 nan 0.000 0.538 181 R N 0.101 120.592 120.500 -0.014 0.000 2.115 181 R HA 0.019 4.349 4.340 -0.016 0.000 0.230 181 R C 2.214 178.504 176.300 -0.017 0.000 1.111 181 R CA 1.633 57.721 56.100 -0.021 0.000 0.976 181 R CB -0.399 29.883 30.300 -0.029 0.000 0.870 181 R HN 0.388 nan 8.270 nan 0.000 0.445 182 I N 1.919 122.483 120.570 -0.010 0.000 2.179 182 I HA -0.118 4.042 4.170 -0.016 0.000 0.242 182 I C 2.644 178.755 176.117 -0.010 0.000 1.088 182 I CA 1.673 62.968 61.300 -0.008 0.000 1.357 182 I CB -1.752 36.244 38.000 -0.007 0.000 1.051 182 I HN 0.401 nan 8.210 nan 0.000 0.409 183 G N 0.555 109.350 108.800 -0.009 0.000 2.418 183 G HA2 -0.173 3.778 3.960 -0.016 0.000 0.217 183 G HA3 -0.173 3.778 3.960 -0.016 0.000 0.217 183 G C 1.874 176.768 174.900 -0.010 0.000 1.158 183 G CA 1.015 46.111 45.100 -0.007 0.000 0.771 183 G HN 0.489 nan 8.290 nan 0.000 0.545 184 A N 0.735 123.546 122.820 -0.014 0.000 1.902 184 A HA 0.025 4.336 4.320 -0.016 0.000 0.217 184 A C 2.411 179.981 177.584 -0.023 0.000 1.181 184 A CA 1.363 53.389 52.037 -0.020 0.000 0.623 184 A CB -0.370 18.615 19.000 -0.025 0.000 0.818 184 A HN 0.379 nan 8.150 nan 0.000 0.443 185 I N -1.201 119.354 120.570 -0.024 0.000 2.252 185 I HA -0.221 3.940 4.170 -0.016 0.000 0.245 185 I C 2.671 178.778 176.117 -0.016 0.000 1.102 185 I CA 1.585 62.868 61.300 -0.028 0.000 1.385 185 I CB -0.222 37.761 38.000 -0.029 0.000 1.064 185 I HN 0.291 nan 8.210 nan 0.000 0.414 186 R N 1.329 121.823 120.500 -0.010 0.000 2.073 186 R HA -0.215 4.116 4.340 -0.016 0.000 0.234 186 R C 2.227 178.528 176.300 0.001 0.000 1.134 186 R CA 1.719 57.818 56.100 -0.002 0.000 0.952 186 R CB -0.647 29.651 30.300 -0.002 0.000 0.850 186 R HN 0.263 nan 8.270 nan 0.000 0.433 187 E N 0.150 120.347 120.200 -0.004 0.000 2.085 187 E HA -0.176 4.165 4.350 -0.016 0.000 0.194 187 E C 1.656 178.254 176.600 -0.002 0.000 0.994 187 E CA 1.648 58.045 56.400 -0.004 0.000 0.801 187 E CB -0.222 29.473 29.700 -0.008 0.000 0.743 187 E HN 0.414 nan 8.360 nan 0.000 0.453 188 A N 1.028 123.844 122.820 -0.006 0.000 1.898 188 A HA -0.107 4.204 4.320 -0.016 0.000 0.216 188 A C 2.484 180.084 177.584 0.027 0.000 1.181 188 A CA 1.140 53.175 52.037 -0.003 0.000 0.620 188 A CB -0.654 18.333 19.000 -0.022 0.000 0.819 188 A HN 0.288 nan 8.150 nan 0.000 0.442 189 L N -0.655 120.590 121.223 0.036 0.000 2.046 189 L HA -0.165 4.165 4.340 -0.016 0.000 0.208 189 L C 2.699 179.617 176.870 0.080 0.000 1.077 189 L CA 1.264 56.160 54.840 0.093 0.000 0.747 189 L CB -0.519 41.578 42.059 0.064 0.000 0.896 189 L HN 0.348 nan 8.230 nan 0.000 0.432 190 E N -0.114 120.108 120.200 0.036 0.000 2.051 190 E HA -0.159 4.181 4.350 -0.016 0.000 0.192 190 E C 2.380 178.979 176.600 -0.002 0.000 0.991 190 E CA 1.377 57.786 56.400 0.015 0.000 0.799 190 E CB -0.167 29.538 29.700 0.007 0.000 0.748 190 E HN 0.346 nan 8.360 nan 0.000 0.449 191 S N 0.572 116.271 115.700 -0.001 0.000 2.399 191 S HA -0.080 4.380 4.470 -0.016 0.000 0.231 191 S C 1.846 176.431 174.600 -0.025 0.000 1.022 191 S CA 0.937 59.130 58.200 -0.013 0.000 0.983 191 S CB 0.014 63.207 63.200 -0.011 0.000 0.803 191 S HN 0.351 nan 8.310 nan 0.000 0.480 192 A N 0.060 122.870 122.820 -0.016 0.000 2.251 192 A HA 0.513 4.823 4.320 -0.016 0.000 0.209 192 A C 1.607 179.074 177.584 -0.195 0.000 1.187 192 A CA 0.756 52.761 52.037 -0.054 0.000 0.823 192 A CB -0.588 18.447 19.000 0.058 0.000 0.846 192 A HN 0.812 nan 8.150 nan 0.000 0.486 193 G N -1.086 107.627 108.800 -0.145 0.000 2.157 193 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.248 193 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.248 193 G C 0.125 174.893 174.900 -0.220 0.000 0.979 193 G CA 0.269 45.263 45.100 -0.176 0.000 0.650 193 G HN 0.651 nan 8.290 nan 0.000 0.529 194 H N 1.280 120.343 119.070 -0.011 0.000 2.768 194 H HA 0.296 4.842 4.556 -0.016 0.000 0.219 194 H C 1.781 177.104 175.328 -0.009 0.000 1.898 194 H CA 0.748 56.790 56.048 -0.009 0.000 1.313 194 H CB -0.002 29.754 29.762 -0.010 0.000 1.701 194 H HN 0.237 nan 8.280 nan 0.000 0.534 195 T N 0.603 115.189 114.554 0.053 0.000 2.803 195 T HA -0.120 4.220 4.350 -0.016 0.000 0.269 195 T C 1.641 176.363 174.700 0.037 0.000 1.052 195 T CA 1.141 63.260 62.100 0.032 0.000 1.136 195 T CB 0.171 69.043 68.868 0.007 0.000 0.864 195 T HN 0.507 nan 8.240 nan 0.000 0.467 196 N N 0.806 119.533 118.700 0.046 0.000 2.230 196 N HA 0.130 4.861 4.740 -0.016 0.000 0.202 196 N C -0.346 175.180 175.510 0.027 0.000 1.119 196 N CA 0.017 53.086 53.050 0.032 0.000 0.851 196 N CB 0.544 39.046 38.487 0.026 0.000 0.990 196 N HN 0.198 nan 8.380 nan 0.000 0.497 197 V N 2.430 122.368 119.914 0.040 0.000 2.446 197 V HA 0.055 4.165 4.120 -0.016 0.000 0.276 197 V C 0.853 176.943 176.094 -0.005 0.000 1.030 197 V CA -0.134 62.172 62.300 0.010 0.000 1.033 197 V CB -0.013 31.807 31.823 -0.004 0.000 0.993 197 V HN 0.049 nan 8.190 nan 0.000 0.477 198 R N 4.327 124.813 120.500 -0.023 0.000 2.641 198 R HA 0.510 4.840 4.340 -0.016 0.000 0.269 198 R C -0.364 175.910 176.300 -0.044 0.000 1.074 198 R CA -0.060 56.018 56.100 -0.037 0.000 1.133 198 R CB 0.638 30.901 30.300 -0.061 0.000 1.029 198 R HN 0.622 nan 8.270 nan 0.000 0.488 199 I N 2.780 123.325 120.570 -0.041 0.000 2.382 199 I HA 0.240 4.400 4.170 -0.016 0.000 0.286 199 I C -0.276 175.805 176.117 -0.060 0.000 1.002 199 I CA -0.321 60.957 61.300 -0.036 0.000 1.135 199 I CB 1.598 39.588 38.000 -0.017 0.000 1.288 199 I HN 0.429 nan 8.210 nan 0.000 0.448 200 M N 7.090 126.643 119.600 -0.078 0.000 2.152 200 M HA 0.516 4.987 4.480 -0.016 0.000 0.354 200 M C -0.211 176.077 176.300 -0.020 0.000 1.173 200 M CA -0.443 54.777 55.300 -0.134 0.000 1.110 200 M CB 0.594 33.036 32.600 -0.264 0.000 1.366 200 M HN 0.678 nan 8.290 nan 0.000 0.415 201 A N 4.144 126.963 122.820 -0.001 0.000 2.450 201 A HA 0.261 4.572 4.320 -0.016 0.000 0.255 201 A C -1.199 176.450 177.584 0.107 0.000 1.096 201 A CA -0.126 51.956 52.037 0.075 0.000 0.778 201 A CB -0.035 18.981 19.000 0.027 0.000 1.031 201 A HN 0.773 nan 8.150 nan 0.000 0.494 202 Y N 3.006 123.304 120.300 -0.003 0.000 2.616 202 Y HA 0.161 4.702 4.550 -0.015 0.000 0.350 202 Y C 1.532 177.429 175.900 -0.007 0.000 1.119 202 Y CA 0.194 58.303 58.100 0.015 0.000 1.467 202 Y CB 0.496 38.967 38.460 0.018 0.000 1.287 202 Y HN 0.738 nan 8.280 nan 0.000 0.504 203 S N 1.928 117.681 115.700 0.089 0.000 2.356 203 S HA 0.118 4.578 4.470 -0.016 0.000 0.219 203 S C 1.047 175.648 174.600 0.001 0.000 1.036 203 S CA 0.666 58.883 58.200 0.028 0.000 0.965 203 S CB 0.097 63.287 63.200 -0.018 0.000 0.864 203 S HN 0.556 nan 8.310 nan 0.000 0.471 204 A N 1.825 124.647 122.820 0.002 0.000 2.801 204 A HA 0.522 4.833 4.320 -0.016 0.000 0.344 204 A C -0.246 177.272 177.584 -0.110 0.000 1.322 204 A CA -0.449 51.530 52.037 -0.096 0.000 0.913 204 A CB 0.041 19.050 19.000 0.014 0.000 1.140 204 A HN 0.249 nan 8.150 nan 0.000 0.487 205 K N 2.400 122.718 120.400 -0.138 0.000 2.293 205 K HA 0.529 4.839 4.320 -0.016 0.000 0.267 205 K C -1.471 175.040 176.600 -0.150 0.000 1.010 205 K CA -0.387 55.894 56.287 -0.010 0.000 0.875 205 K CB 0.596 33.163 32.500 0.112 0.000 1.106 205 K HN 0.533 nan 8.250 nan 0.000 0.450 206 Y N 1.359 121.627 120.300 -0.053 0.000 2.307 206 Y HA 0.309 4.848 4.550 -0.018 0.000 0.324 206 Y C 0.667 176.579 175.900 0.021 0.000 1.238 206 Y CA -0.627 57.413 58.100 -0.101 0.000 1.280 206 Y CB 1.518 39.723 38.460 -0.424 0.000 1.248 206 Y HN 0.659 nan 8.280 nan 0.000 0.508 207 A N 2.324 125.231 122.820 0.145 0.000 2.906 207 A HA 0.346 4.657 4.320 -0.016 0.000 0.289 207 A C 0.165 177.775 177.584 0.043 0.000 1.675 207 A CA 0.021 52.102 52.037 0.074 0.000 1.372 207 A CB -0.805 18.201 19.000 0.009 0.000 1.091 207 A HN 0.485 nan 8.150 nan 0.000 0.579 208 S N 0.847 116.492 115.700 -0.092 0.000 2.593 208 S HA 0.605 5.066 4.470 -0.016 0.000 0.297 208 S C 1.069 175.463 174.600 -0.344 0.000 1.112 208 S CA 0.058 58.107 58.200 -0.252 0.000 1.043 208 S CB 1.472 64.367 63.200 -0.508 0.000 1.054 208 S HN 1.057 nan 8.310 nan 0.000 0.516 209 A N 2.952 125.619 122.820 -0.255 0.000 2.218 209 A HA 0.203 4.513 4.320 -0.016 0.000 0.209 209 A C 0.896 178.304 177.584 -0.294 0.000 1.168 209 A CA 0.473 52.355 52.037 -0.257 0.000 0.804 209 A CB -0.563 18.273 19.000 -0.274 0.000 0.834 209 A HN 0.872 nan 8.150 nan 0.000 0.482 210 Y N -1.438 118.717 120.300 -0.242 0.000 2.616 210 Y HA -0.096 4.445 4.550 -0.015 0.000 0.296 210 Y C 1.104 176.988 175.900 -0.027 0.000 1.154 210 Y CA 0.760 58.793 58.100 -0.111 0.000 1.325 210 Y CB -0.345 38.089 38.460 -0.044 0.000 1.007 210 Y HN 0.491 nan 8.280 nan 0.000 0.542 211 Y N -1.440 118.940 120.300 0.134 0.000 2.529 211 Y HA 0.179 4.719 4.550 -0.017 0.000 0.290 211 Y C 2.216 178.165 175.900 0.082 0.000 1.177 211 Y CA -0.404 57.730 58.100 0.057 0.000 1.305 211 Y CB -1.118 37.316 38.460 -0.045 0.000 1.047 211 Y HN 0.075 nan 8.280 nan 0.000 0.522 212 G N 2.153 111.053 108.800 0.166 0.000 2.681 212 G HA2 -0.298 3.652 3.960 -0.016 0.000 0.220 212 G HA3 -0.298 3.652 3.960 -0.016 0.000 0.220 212 G C -0.456 174.501 174.900 0.095 0.000 1.210 212 G CA 1.176 46.335 45.100 0.098 0.000 0.783 212 G HN 0.297 nan 8.290 nan 0.000 0.609 213 P HA -0.034 nan 4.420 nan 0.000 0.222 213 P C 1.474 178.759 177.300 -0.025 0.000 1.147 213 P CA 0.447 63.558 63.100 0.019 0.000 0.790 213 P CB -0.124 31.590 31.700 0.023 0.000 0.780 214 F N 1.268 121.160 119.950 -0.096 0.000 2.161 214 F HA -0.211 4.307 4.527 -0.015 0.000 0.300 214 F C 2.436 178.124 175.800 -0.187 0.000 1.089 214 F CA 1.308 59.213 58.000 -0.158 0.000 1.282 214 F CB -0.205 38.747 39.000 -0.081 0.000 1.010 214 F HN -0.273 nan 8.300 nan 0.000 0.485 215 R N 1.008 121.561 120.500 0.088 0.000 2.096 215 R HA -0.235 4.096 4.340 -0.016 0.000 0.240 215 R C 2.026 178.235 176.300 -0.152 0.000 1.139 215 R CA 2.326 58.420 56.100 -0.011 0.000 0.952 215 R CB -1.354 28.965 30.300 0.031 0.000 0.854 215 R HN 0.318 nan 8.270 nan 0.000 0.436 216 D N -0.321 119.980 120.400 -0.164 0.000 2.104 216 D HA -0.108 4.523 4.640 -0.016 0.000 0.194 216 D C 1.701 177.792 176.300 -0.348 0.000 0.994 216 D CA 1.908 55.786 54.000 -0.204 0.000 0.830 216 D CB -0.352 40.351 40.800 -0.161 0.000 0.959 216 D HN 0.374 nan 8.370 nan 0.000 0.452 217 A N -0.278 122.203 122.820 -0.565 0.000 1.858 217 A HA -0.098 4.213 4.320 -0.016 0.000 0.216 217 A C 2.525 179.608 177.584 -0.834 0.000 1.190 217 A CA 1.967 53.430 52.037 -0.957 0.000 0.617 217 A CB -0.541 17.306 19.000 -1.923 0.000 0.827 217 A HN 0.227 nan 8.150 nan 0.000 0.443 218 V N -1.979 117.467 119.914 -0.780 0.000 3.085 218 V HA 0.366 4.476 4.120 -0.016 0.000 0.245 218 V C 1.689 177.612 176.094 -0.286 0.000 1.114 218 V CA 0.968 62.956 62.300 -0.518 0.000 1.108 218 V CB -0.237 31.216 31.823 -0.617 0.000 0.798 218 V HN 1.231 nan 8.190 nan 0.000 0.471 219 G N 1.539 110.200 108.800 -0.231 0.000 2.142 219 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.225 219 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.225 219 G C 0.345 175.191 174.900 -0.089 0.000 1.015 219 G CA 0.518 45.535 45.100 -0.138 0.000 0.716 219 G HN 0.768 nan 8.290 nan 0.000 0.508 220 S N -0.208 115.461 115.700 -0.050 0.000 2.552 220 S HA 0.816 5.277 4.470 -0.016 0.000 0.271 220 S C 1.217 175.839 174.600 0.036 0.000 1.168 220 S CA 0.352 58.556 58.200 0.007 0.000 1.026 220 S CB 0.770 64.024 63.200 0.090 0.000 1.120 220 S HN 1.976 nan 8.310 nan 0.000 0.514 221 A N 0.636 123.498 122.820 0.069 0.000 2.584 221 A HA 0.300 4.611 4.320 -0.016 0.000 0.239 221 A C 1.115 178.742 177.584 0.071 0.000 1.043 221 A CA 0.027 52.113 52.037 0.081 0.000 0.756 221 A CB -0.605 18.459 19.000 0.108 0.000 0.963 221 A HN 0.752 nan 8.150 nan 0.000 0.511 222 S N 1.383 117.115 115.700 0.054 0.000 2.501 222 S HA -0.039 4.421 4.470 -0.016 0.000 0.220 222 S C 0.834 175.460 174.600 0.043 0.000 0.997 222 S CA 0.348 58.573 58.200 0.040 0.000 0.919 222 S CB -0.243 62.972 63.200 0.024 0.000 0.778 222 S HN 0.936 nan 8.310 nan 0.000 0.523 223 N N 2.118 120.848 118.700 0.050 0.000 2.472 223 N HA 0.363 5.093 4.740 -0.016 0.000 0.277 223 N C -1.043 174.500 175.510 0.055 0.000 1.081 223 N CA -0.036 53.039 53.050 0.042 0.000 0.973 223 N CB 1.205 39.716 38.487 0.039 0.000 1.105 223 N HN 0.173 nan 8.380 nan 0.000 0.470 224 L N 0.499 121.748 121.223 0.042 0.000 2.436 224 L HA 0.449 4.779 4.340 -0.016 0.000 0.268 224 L C 0.976 177.853 176.870 0.011 0.000 0.974 224 L CA -0.907 53.967 54.840 0.056 0.000 0.826 224 L CB 2.094 44.200 42.059 0.077 0.000 1.291 224 L HN 0.837 nan 8.230 nan 0.000 0.406 225 G N 1.539 110.343 108.800 0.007 0.000 2.179 225 G HA2 -0.266 3.685 3.960 -0.016 0.000 0.257 225 G HA3 -0.266 3.685 3.960 -0.016 0.000 0.257 225 G C 0.165 175.054 174.900 -0.019 0.000 1.010 225 G CA 0.796 45.886 45.100 -0.017 0.000 0.736 225 G HN 0.573 nan 8.290 nan 0.000 0.513 226 K N -1.718 118.668 120.400 -0.022 0.000 2.401 226 K HA 0.623 4.933 4.320 -0.016 0.000 0.255 226 K C 1.964 178.548 176.600 -0.028 0.000 1.062 226 K CA -0.439 55.838 56.287 -0.018 0.000 0.999 226 K CB 0.040 32.536 32.500 -0.007 0.000 1.415 226 K HN 0.157 nan 8.250 nan 0.000 0.576 227 G N 0.686 109.479 108.800 -0.011 0.000 2.475 227 G HA2 -0.292 3.659 3.960 -0.016 0.000 0.220 227 G HA3 -0.292 3.659 3.960 -0.016 0.000 0.220 227 G C 1.144 176.042 174.900 -0.004 0.000 1.125 227 G CA 1.146 46.244 45.100 -0.003 0.000 0.755 227 G HN 0.590 nan 8.290 nan 0.000 0.565 228 N N 0.137 118.831 118.700 -0.009 0.000 2.148 228 N HA -0.065 4.666 4.740 -0.016 0.000 0.186 228 N C 2.086 177.507 175.510 -0.148 0.000 1.031 228 N CA 0.702 53.757 53.050 0.007 0.000 0.848 228 N CB -0.113 38.404 38.487 0.051 0.000 1.005 228 N HN 0.033 nan 8.380 nan 0.000 0.427 229 K N 1.182 121.437 120.400 -0.242 0.000 2.103 229 K HA -0.077 4.234 4.320 -0.016 0.000 0.207 229 K C 1.868 178.106 176.600 -0.603 0.000 1.048 229 K CA 0.947 56.882 56.287 -0.587 0.000 0.930 229 K CB -0.523 31.827 32.500 -0.251 0.000 0.716 229 K HN 0.262 nan 8.250 nan 0.000 0.444 230 A N 1.389 124.053 122.820 -0.260 0.000 2.178 230 A HA -0.110 4.201 4.320 -0.016 0.000 0.218 230 A C 2.036 179.555 177.584 -0.108 0.000 1.157 230 A CA 1.915 53.865 52.037 -0.145 0.000 0.689 230 A CB -0.763 18.206 19.000 -0.052 0.000 0.787 230 A HN 0.498 nan 8.150 nan 0.000 0.465 231 T N -4.086 110.401 114.554 -0.112 0.000 3.129 231 T HA 0.135 4.475 4.350 -0.016 0.000 0.251 231 T C 1.066 175.860 174.700 0.156 0.000 1.117 231 T CA 1.012 63.168 62.100 0.092 0.000 1.034 231 T CB -0.440 68.612 68.868 0.306 0.000 0.968 231 T HN 0.795 nan 8.240 nan 0.000 0.526 232 Y N -0.997 119.314 120.300 0.018 0.000 2.713 232 Y HA 0.496 5.036 4.550 -0.016 0.000 0.265 232 Y C 0.726 176.614 175.900 -0.020 0.000 1.177 232 Y CA -1.147 56.947 58.100 -0.010 0.000 1.144 232 Y CB 0.082 38.511 38.460 -0.050 0.000 1.360 232 Y HN 0.056 nan 8.280 nan 0.000 0.491 233 Q N 2.085 121.754 119.800 -0.217 0.000 2.394 233 Q HA 0.327 4.657 4.340 -0.016 0.000 0.248 233 Q C -0.508 175.431 176.000 -0.102 0.000 0.992 233 Q CA -0.175 55.565 55.803 -0.105 0.000 0.888 233 Q CB 1.179 29.853 28.738 -0.107 0.000 1.257 233 Q HN 0.305 nan 8.270 nan 0.000 0.462 234 M N 1.480 120.981 119.600 -0.166 0.000 2.242 234 M HA 0.031 4.501 4.480 -0.016 0.000 0.344 234 M C 0.016 176.336 176.300 0.034 0.000 1.140 234 M CA -0.345 54.840 55.300 -0.193 0.000 1.160 234 M CB 0.434 32.653 32.600 -0.635 0.000 1.491 234 M HN 0.524 nan 8.290 nan 0.000 0.459 235 D N 3.694 124.155 120.400 0.102 0.000 2.401 235 D HA 0.082 4.712 4.640 -0.016 0.000 0.254 235 D C -1.818 174.719 176.300 0.396 0.000 1.192 235 D CA -1.691 52.423 54.000 0.190 0.000 0.885 235 D CB 1.101 41.978 40.800 0.129 0.000 1.147 235 D HN 0.223 nan 8.370 nan 0.000 0.478 236 P HA -0.152 nan 4.420 nan 0.000 0.218 236 P C 0.717 178.165 177.300 0.246 0.000 1.146 236 P CA 1.475 64.798 63.100 0.372 0.000 0.820 236 P CB 0.181 32.033 31.700 0.255 0.000 0.778 237 A N -1.963 120.977 122.820 0.200 0.000 2.168 237 A HA -0.039 4.271 4.320 -0.016 0.000 0.215 237 A C 0.808 178.493 177.584 0.168 0.000 1.152 237 A CA 0.743 52.863 52.037 0.139 0.000 0.716 237 A CB -0.674 18.386 19.000 0.101 0.000 0.794 237 A HN 0.183 nan 8.150 nan 0.000 0.465 238 N N -0.806 118.051 118.700 0.260 0.000 2.421 238 N HA 0.382 5.113 4.740 -0.016 0.000 0.285 238 N C 0.424 176.125 175.510 0.319 0.000 1.027 238 N CA 0.141 53.339 53.050 0.247 0.000 0.918 238 N CB 1.733 40.347 38.487 0.211 0.000 1.152 238 N HN 0.111 nan 8.380 nan 0.000 0.485 239 S N 1.190 117.028 115.700 0.229 0.000 2.748 239 S HA 0.035 4.496 4.470 -0.016 0.000 0.241 239 S C 0.813 175.537 174.600 0.207 0.000 1.064 239 S CA 0.220 58.558 58.200 0.229 0.000 0.892 239 S CB 0.002 63.295 63.200 0.155 0.000 0.810 239 S HN 0.414 nan 8.310 nan 0.000 0.555 240 D N 1.856 122.361 120.400 0.174 0.000 2.133 240 D HA -0.143 4.487 4.640 -0.016 0.000 0.195 240 D C 1.792 178.245 176.300 0.254 0.000 0.997 240 D CA 1.179 55.289 54.000 0.183 0.000 0.840 240 D CB -0.445 40.459 40.800 0.174 0.000 0.947 240 D HN 0.629 nan 8.370 nan 0.000 0.452 241 E N 0.329 120.671 120.200 0.238 0.000 2.171 241 E HA -0.197 4.143 4.350 -0.016 0.000 0.197 241 E C 1.891 178.612 176.600 0.202 0.000 0.997 241 E CA 1.001 57.539 56.400 0.230 0.000 0.810 241 E CB 0.018 29.799 29.700 0.134 0.000 0.738 241 E HN 0.205 nan 8.360 nan 0.000 0.467 242 A N 0.706 123.636 122.820 0.184 0.000 1.969 242 A HA -0.124 4.186 4.320 -0.016 0.000 0.218 242 A C 2.117 179.797 177.584 0.159 0.000 1.169 242 A CA 0.871 52.997 52.037 0.148 0.000 0.635 242 A CB -0.449 18.687 19.000 0.227 0.000 0.810 242 A HN 0.285 nan 8.150 nan 0.000 0.445 243 L N -1.428 119.913 121.223 0.196 0.000 2.093 243 L HA -0.158 4.172 4.340 -0.016 0.000 0.208 243 L C 2.555 179.512 176.870 0.145 0.000 1.085 243 L CA 1.114 56.105 54.840 0.252 0.000 0.755 243 L CB -0.751 41.392 42.059 0.142 0.000 0.904 243 L HN 0.472 nan 8.230 nan 0.000 0.435 244 H N -0.297 118.866 119.070 0.155 0.000 2.395 244 H HA -0.075 4.473 4.556 -0.012 0.000 0.299 244 H C 2.149 177.498 175.328 0.035 0.000 1.070 244 H CA 0.951 57.060 56.048 0.102 0.000 1.356 244 H CB 0.260 30.069 29.762 0.078 0.000 1.401 244 H HN 0.327 nan 8.280 nan 0.000 0.524 245 E N 0.677 120.951 120.200 0.124 0.000 2.051 245 E HA -0.104 4.237 4.350 -0.016 0.000 0.192 245 E C 2.539 179.104 176.600 -0.058 0.000 0.991 245 E CA 0.596 57.014 56.400 0.029 0.000 0.799 245 E CB -0.249 29.454 29.700 0.005 0.000 0.748 245 E HN 0.193 nan 8.360 nan 0.000 0.449 246 V N 1.556 121.388 119.914 -0.136 0.000 2.358 246 V HA -0.242 3.869 4.120 -0.016 0.000 0.246 246 V C 2.462 178.228 176.094 -0.546 0.000 1.047 246 V CA 1.717 63.798 62.300 -0.365 0.000 1.035 246 V CB -0.849 30.665 31.823 -0.515 0.000 0.658 246 V HN 0.248 nan 8.190 nan 0.000 0.452 247 A N 0.083 122.604 122.820 -0.498 0.000 1.908 247 A HA -0.175 4.136 4.320 -0.016 0.000 0.218 247 A C 2.429 179.946 177.584 -0.112 0.000 1.181 247 A CA 2.276 54.150 52.037 -0.273 0.000 0.627 247 A CB -0.817 18.255 19.000 0.120 0.000 0.818 247 A HN 0.579 nan 8.150 nan 0.000 0.445 248 A N -0.141 122.648 122.820 -0.053 0.000 1.902 248 A HA -0.172 4.139 4.320 -0.016 0.000 0.217 248 A C 1.778 179.336 177.584 -0.042 0.000 1.181 248 A CA 1.909 53.937 52.037 -0.015 0.000 0.623 248 A CB -0.572 18.437 19.000 0.014 0.000 0.818 248 A HN 0.458 nan 8.150 nan 0.000 0.443 249 D N -0.012 120.343 120.400 -0.076 0.000 2.144 249 D HA -0.078 4.552 4.640 -0.016 0.000 0.200 249 D C 1.946 178.204 176.300 -0.071 0.000 0.978 249 D CA 0.862 54.823 54.000 -0.065 0.000 0.833 249 D CB -0.309 40.452 40.800 -0.066 0.000 0.961 249 D HN 0.446 nan 8.370 nan 0.000 0.470 250 L N 0.624 121.776 121.223 -0.119 0.000 2.046 250 L HA -0.128 4.202 4.340 -0.016 0.000 0.208 250 L C 2.500 179.351 176.870 -0.032 0.000 1.077 250 L CA 1.130 55.920 54.840 -0.082 0.000 0.747 250 L CB -0.418 41.566 42.059 -0.124 0.000 0.896 250 L HN -0.022 nan 8.230 nan 0.000 0.432 251 A N -0.230 122.576 122.820 -0.024 0.000 1.972 251 A HA -0.216 4.095 4.320 -0.016 0.000 0.219 251 A C 2.073 179.657 177.584 0.001 0.000 1.169 251 A CA 1.608 53.647 52.037 0.003 0.000 0.635 251 A CB -0.402 18.608 19.000 0.016 0.000 0.810 251 A HN 0.471 nan 8.150 nan 0.000 0.446 252 E N -1.915 118.280 120.200 -0.008 0.000 2.481 252 E HA 0.233 4.574 4.350 -0.016 0.000 0.195 252 E C 1.066 177.662 176.600 -0.006 0.000 1.047 252 E CA 0.333 56.729 56.400 -0.005 0.000 0.867 252 E CB -0.019 29.676 29.700 -0.008 0.000 0.858 252 E HN 0.752 nan 8.360 nan 0.000 0.513 253 G N 0.703 109.499 108.800 -0.008 0.000 2.175 253 G HA2 -0.203 3.748 3.960 -0.016 0.000 0.182 253 G HA3 -0.203 3.748 3.960 -0.016 0.000 0.182 253 G C 0.312 175.208 174.900 -0.008 0.000 1.003 253 G CA -0.235 44.863 45.100 -0.004 0.000 0.666 253 G HN 0.401 nan 8.290 nan 0.000 0.506 254 A N 0.401 123.212 122.820 -0.016 0.000 2.511 254 A HA 0.494 4.804 4.320 -0.016 0.000 0.242 254 A C 1.174 178.751 177.584 -0.012 0.000 1.069 254 A CA 0.998 53.023 52.037 -0.018 0.000 0.763 254 A CB 0.269 19.253 19.000 -0.027 0.000 1.001 254 A HN 0.253 nan 8.150 nan 0.000 0.498 255 D N 1.173 121.564 120.400 -0.015 0.000 2.271 255 D HA 0.100 4.731 4.640 -0.016 0.000 0.206 255 D C 0.182 176.491 176.300 0.014 0.000 0.967 255 D CA 1.252 55.250 54.000 -0.003 0.000 0.867 255 D CB 0.158 40.948 40.800 -0.017 0.000 0.960 255 D HN 0.628 nan 8.370 nan 0.000 0.509 256 M N 0.350 119.943 119.600 -0.011 0.000 2.531 256 M HA 0.287 4.758 4.480 -0.016 0.000 0.286 256 M C -1.033 175.281 176.300 0.024 0.000 1.232 256 M CA -0.948 54.376 55.300 0.039 0.000 0.877 256 M CB 3.706 36.209 32.600 -0.161 0.000 1.726 256 M HN -0.301 nan 8.290 nan 0.000 0.463 257 V N -0.193 119.786 119.914 0.108 0.000 2.823 257 V HA 0.815 4.926 4.120 -0.016 0.000 0.312 257 V C -1.012 175.137 176.094 0.092 0.000 1.072 257 V CA -0.658 61.669 62.300 0.046 0.000 0.937 257 V CB 2.131 33.944 31.823 -0.017 0.000 1.013 257 V HN 1.030 nan 8.190 nan 0.000 0.430 258 M N 3.618 123.227 119.600 0.016 0.000 2.464 258 M HA 0.743 5.214 4.480 -0.016 0.000 0.308 258 M C -1.792 174.518 176.300 0.017 0.000 1.127 258 M CA -0.654 54.641 55.300 -0.007 0.000 0.913 258 M CB 2.360 34.827 32.600 -0.222 0.000 1.689 258 M HN 0.676 nan 8.290 nan 0.000 0.445 259 V N 3.987 123.935 119.914 0.056 0.000 2.472 259 V HA 0.606 4.716 4.120 -0.016 0.000 0.290 259 V C -0.578 175.592 176.094 0.127 0.000 1.037 259 V CA -0.534 61.840 62.300 0.123 0.000 0.908 259 V CB 1.781 33.709 31.823 0.175 0.000 0.985 259 V HN 0.821 nan 8.190 nan 0.000 0.454 260 K N 5.745 126.245 120.400 0.168 0.000 2.543 260 K HA 0.527 4.838 4.320 -0.016 0.000 0.255 260 K C -2.986 173.718 176.600 0.174 0.000 0.934 260 K CA -1.540 54.867 56.287 0.199 0.000 0.810 260 K CB 2.978 35.612 32.500 0.223 0.000 1.315 260 K HN 0.312 nan 8.250 nan 0.000 0.433 261 P HA 0.083 nan 4.420 nan 0.000 0.291 261 P C -0.091 177.395 177.300 0.310 0.000 1.287 261 P CA -0.039 63.220 63.100 0.265 0.000 0.767 261 P CB 0.522 32.375 31.700 0.255 0.000 1.290 262 G N -1.201 107.792 108.800 0.321 0.000 2.598 262 G HA2 -0.023 3.927 3.960 -0.016 0.000 0.225 262 G HA3 -0.023 3.927 3.960 -0.016 0.000 0.225 262 G C 1.348 176.577 174.900 0.548 0.000 1.631 262 G CA 0.481 45.819 45.100 0.398 0.000 0.821 262 G HN 0.453 nan 8.290 nan 0.000 0.610 263 M N 1.327 121.226 119.600 0.499 0.000 2.082 263 M HA -0.032 4.439 4.480 -0.016 0.000 0.258 263 M C -0.683 175.598 176.300 -0.032 0.000 1.069 263 M CA 1.788 57.171 55.300 0.139 0.000 1.102 263 M CB -0.632 31.990 32.600 0.037 0.000 1.336 263 M HN 0.125 nan 8.290 nan 0.000 0.404 264 P HA -0.061 nan 4.420 nan 0.000 0.239 264 P C -0.501 176.321 177.300 -0.797 0.000 1.184 264 P CA 1.173 64.003 63.100 -0.449 0.000 0.760 264 P CB -0.177 31.178 31.700 -0.574 0.000 0.884 265 Y N -2.256 118.015 120.300 -0.049 0.000 2.721 265 Y HA 0.271 4.810 4.550 -0.017 0.000 0.251 265 Y C 1.539 177.463 175.900 0.041 0.000 1.136 265 Y CA -0.292 57.774 58.100 -0.057 0.000 1.142 265 Y CB -0.358 38.047 38.460 -0.090 0.000 1.212 265 Y HN -0.205 nan 8.280 nan 0.000 0.565 266 L N 0.557 121.837 121.223 0.095 0.000 2.131 266 L HA -0.224 4.106 4.340 -0.016 0.000 0.210 266 L C 2.104 179.024 176.870 0.084 0.000 1.092 266 L CA 1.694 56.600 54.840 0.110 0.000 0.759 266 L CB -0.214 41.860 42.059 0.024 0.000 0.903 266 L HN 0.428 nan 8.230 nan 0.000 0.435 267 D N 0.412 120.841 120.400 0.047 0.000 2.144 267 D HA -0.208 4.423 4.640 -0.016 0.000 0.199 267 D C 2.034 178.394 176.300 0.100 0.000 0.984 267 D CA 1.129 55.159 54.000 0.051 0.000 0.834 267 D CB -0.197 40.615 40.800 0.020 0.000 0.955 267 D HN 0.236 nan 8.370 nan 0.000 0.465 268 I N 1.253 121.914 120.570 0.151 0.000 2.202 268 I HA -0.182 3.979 4.170 -0.016 0.000 0.242 268 I C 2.825 179.054 176.117 0.186 0.000 1.091 268 I CA 0.411 61.836 61.300 0.209 0.000 1.368 268 I CB -1.204 36.989 38.000 0.321 0.000 1.058 268 I HN -0.035 nan 8.210 nan 0.000 0.410 269 V N 1.313 121.335 119.914 0.180 0.000 2.282 269 V HA -0.312 3.798 4.120 -0.016 0.000 0.249 269 V C 2.801 178.963 176.094 0.114 0.000 1.057 269 V CA 2.163 64.552 62.300 0.148 0.000 1.032 269 V CB -0.871 31.050 31.823 0.163 0.000 0.645 269 V HN 0.324 nan 8.190 nan 0.000 0.447 270 R N 0.529 121.088 120.500 0.097 0.000 2.073 270 R HA -0.120 4.210 4.340 -0.016 0.000 0.234 270 R C 2.387 178.729 176.300 0.069 0.000 1.134 270 R CA 1.753 57.893 56.100 0.067 0.000 0.952 270 R CB -0.561 29.768 30.300 0.048 0.000 0.850 270 R HN 0.463 nan 8.270 nan 0.000 0.433 271 R N -0.602 119.949 120.500 0.085 0.000 2.081 271 R HA -0.059 4.272 4.340 -0.016 0.000 0.235 271 R C 2.244 178.612 176.300 0.113 0.000 1.131 271 R CA 1.549 57.697 56.100 0.080 0.000 0.960 271 R CB -0.473 29.885 30.300 0.098 0.000 0.856 271 R HN 0.098 nan 8.270 nan 0.000 0.436 272 V N 1.567 121.586 119.914 0.176 0.000 2.307 272 V HA -0.258 3.853 4.120 -0.016 0.000 0.245 272 V C 2.327 178.575 176.094 0.257 0.000 1.045 272 V CA 1.840 64.311 62.300 0.284 0.000 1.024 272 V CB -0.404 31.553 31.823 0.224 0.000 0.651 272 V HN 0.195 nan 8.190 nan 0.000 0.449 273 K N 0.756 121.242 120.400 0.142 0.000 2.026 273 K HA -0.186 4.125 4.320 -0.016 0.000 0.208 273 K C 1.720 178.359 176.600 0.066 0.000 1.048 273 K CA 1.967 58.312 56.287 0.097 0.000 0.929 273 K CB -0.718 31.812 32.500 0.050 0.000 0.713 273 K HN 0.426 nan 8.250 nan 0.000 0.439 274 D N 0.249 120.669 120.400 0.034 0.000 2.117 274 D HA -0.117 4.513 4.640 -0.016 0.000 0.197 274 D C 1.733 177.983 176.300 -0.082 0.000 0.987 274 D CA 1.103 55.093 54.000 -0.016 0.000 0.829 274 D CB -0.094 40.696 40.800 -0.018 0.000 0.961 274 D HN 0.298 nan 8.370 nan 0.000 0.460 275 E N -1.158 118.957 120.200 -0.143 0.000 2.152 275 E HA -0.011 4.329 4.350 -0.016 0.000 0.192 275 E C 1.181 177.352 176.600 -0.716 0.000 0.983 275 E CA 0.668 56.787 56.400 -0.469 0.000 0.818 275 E CB 0.037 29.337 29.700 -0.666 0.000 0.758 275 E HN 0.296 nan 8.360 nan 0.000 0.467 276 F N -0.129 119.824 119.950 0.005 0.000 2.789 276 F HA 0.243 4.773 4.527 0.005 0.000 0.320 276 F C 0.161 175.966 175.800 0.009 0.000 1.079 276 F CA -0.111 57.893 58.000 0.007 0.000 1.205 276 F CB 0.310 39.317 39.000 0.012 0.000 1.046 276 F HN -0.179 nan 8.300 nan 0.000 0.586 277 R N 0.505 121.090 120.500 0.143 0.000 3.322 277 R HA -0.177 4.154 4.340 -0.016 0.000 0.253 277 R C -0.734 175.626 176.300 0.100 0.000 0.987 277 R CA 0.538 56.691 56.100 0.087 0.000 0.666 277 R CB -2.573 27.752 30.300 0.042 0.000 1.072 277 R HN 0.239 nan 8.270 nan 0.000 0.447 278 A N 0.462 123.359 122.820 0.128 0.000 2.346 278 A HA 0.813 5.124 4.320 -0.016 0.000 0.313 278 A C -2.535 175.097 177.584 0.080 0.000 1.140 278 A CA -2.136 49.963 52.037 0.104 0.000 0.826 278 A CB 1.281 20.348 19.000 0.111 0.000 1.332 278 A HN 0.208 nan 8.150 nan 0.000 0.457 279 P HA 0.247 nan 4.420 nan 0.000 0.270 279 P C -0.725 176.663 177.300 0.147 0.000 1.242 279 P CA 0.688 63.857 63.100 0.114 0.000 0.768 279 P CB 0.605 32.460 31.700 0.259 0.000 0.820 280 T N 4.522 119.020 114.554 -0.093 0.000 2.792 280 T HA 0.575 4.916 4.350 -0.016 0.000 0.280 280 T C -0.438 174.024 174.700 -0.396 0.000 0.990 280 T CA -0.108 61.952 62.100 -0.067 0.000 0.960 280 T CB 0.324 69.171 68.868 -0.035 0.000 0.939 280 T HN 0.030 nan 8.240 nan 0.000 0.439 281 F N 1.426 121.334 119.950 -0.071 0.000 2.598 281 F HA 0.814 5.332 4.527 -0.015 0.000 0.327 281 F C -0.004 175.712 175.800 -0.139 0.000 1.057 281 F CA -1.048 56.876 58.000 -0.126 0.000 0.957 281 F CB 1.796 40.691 39.000 -0.174 0.000 1.278 281 F HN 0.288 nan 8.300 nan 0.000 0.484 282 V N 1.709 121.584 119.914 -0.065 0.000 2.932 282 V HA 0.474 4.584 4.120 -0.016 0.000 0.307 282 V C -2.156 173.794 176.094 -0.240 0.000 1.147 282 V CA -0.661 61.551 62.300 -0.147 0.000 0.951 282 V CB 2.118 33.804 31.823 -0.228 0.000 1.031 282 V HN 0.581 nan 8.190 nan 0.000 0.426 283 Y N 4.674 124.834 120.300 -0.233 0.000 2.342 283 Y HA 0.477 5.017 4.550 -0.017 0.000 0.338 283 Y C 0.249 176.064 175.900 -0.142 0.000 0.965 283 Y CA -0.439 57.547 58.100 -0.189 0.000 1.159 283 Y CB 1.570 39.980 38.460 -0.083 0.000 1.157 283 Y HN 0.734 nan 8.280 nan 0.000 0.486 284 Q N 6.681 126.553 119.800 0.121 0.000 2.402 284 Q HA 0.420 4.751 4.340 -0.016 0.000 0.238 284 Q C -0.459 175.851 176.000 0.517 0.000 1.126 284 Q CA -0.548 55.422 55.803 0.279 0.000 0.904 284 Q CB 0.288 29.190 28.738 0.273 0.000 1.357 284 Q HN 0.672 nan 8.270 nan 0.000 0.491 285 V N 1.344 121.529 119.914 0.453 0.000 3.264 285 V HA 0.149 4.259 4.120 -0.016 0.000 0.304 285 V C 1.435 177.847 176.094 0.530 0.000 1.086 285 V CA 0.462 63.008 62.300 0.411 0.000 1.090 285 V CB 1.084 33.054 31.823 0.245 0.000 1.112 285 V HN 0.922 nan 8.190 nan 0.000 0.472 286 S N 1.502 117.481 115.700 0.466 0.000 2.381 286 S HA -0.183 4.278 4.470 -0.016 0.000 0.230 286 S C 1.877 176.641 174.600 0.272 0.000 1.052 286 S CA 1.727 60.049 58.200 0.203 0.000 1.068 286 S CB -1.576 61.707 63.200 0.137 0.000 0.918 286 S HN 1.602 nan 8.310 nan 0.000 0.448 287 G N 1.232 110.224 108.800 0.320 0.000 2.422 287 G HA2 -0.062 3.889 3.960 -0.016 0.000 0.218 287 G HA3 -0.062 3.889 3.960 -0.016 0.000 0.218 287 G C 1.371 176.507 174.900 0.394 0.000 1.140 287 G CA 0.647 45.947 45.100 0.334 0.000 0.775 287 G HN 0.664 nan 8.290 nan 0.000 0.545 288 E N -0.646 119.804 120.200 0.416 0.000 2.072 288 E HA -0.133 4.207 4.350 -0.016 0.000 0.191 288 E C 2.028 178.960 176.600 0.553 0.000 0.985 288 E CA 0.853 57.519 56.400 0.444 0.000 0.801 288 E CB -0.265 29.677 29.700 0.403 0.000 0.750 288 E HN 0.553 nan 8.360 nan 0.000 0.452 289 Y N 1.476 121.971 120.300 0.324 0.000 2.097 289 Y HA -0.279 4.261 4.550 -0.016 0.000 0.282 289 Y C 2.287 178.286 175.900 0.165 0.000 1.152 289 Y CA 1.742 59.921 58.100 0.132 0.000 1.136 289 Y CB -0.412 37.993 38.460 -0.092 0.000 0.975 289 Y HN -0.003 nan 8.280 nan 0.000 0.498 290 A N 1.230 124.173 122.820 0.204 0.000 1.902 290 A HA -0.228 4.083 4.320 -0.016 0.000 0.217 290 A C 2.377 179.997 177.584 0.060 0.000 1.181 290 A CA 2.237 54.327 52.037 0.088 0.000 0.623 290 A CB -1.078 18.004 19.000 0.137 0.000 0.818 290 A HN 0.746 nan 8.150 nan 0.000 0.443 291 M N -1.985 117.698 119.600 0.137 0.000 2.175 291 M HA -0.112 4.358 4.480 -0.016 0.000 0.264 291 M C 1.917 178.229 176.300 0.021 0.000 1.063 291 M CA 2.209 57.557 55.300 0.079 0.000 1.119 291 M CB -0.891 31.770 32.600 0.102 0.000 1.377 291 M HN 0.389 nan 8.290 nan 0.000 0.415 292 H N 0.412 119.550 119.070 0.113 0.000 2.326 292 H HA -0.061 4.485 4.556 -0.016 0.000 0.301 292 H C 2.105 177.464 175.328 0.051 0.000 1.081 292 H CA 2.474 58.593 56.048 0.119 0.000 1.334 292 H CB -0.232 29.676 29.762 0.244 0.000 1.385 292 H HN 0.368 nan 8.280 nan 0.000 0.504 293 M N 0.323 119.971 119.600 0.081 0.000 2.117 293 M HA -0.047 4.424 4.480 -0.016 0.000 0.262 293 M C 2.377 178.640 176.300 -0.060 0.000 1.065 293 M CA 1.776 57.045 55.300 -0.051 0.000 1.114 293 M CB -0.686 31.718 32.600 -0.327 0.000 1.361 293 M HN 0.299 nan 8.290 nan 0.000 0.408 294 G N -0.822 107.936 108.800 -0.070 0.000 2.446 294 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.217 294 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.217 294 G C 1.554 176.319 174.900 -0.224 0.000 1.168 294 G CA 1.126 46.147 45.100 -0.131 0.000 0.771 294 G HN 0.670 nan 8.290 nan 0.000 0.551 295 A N 0.554 123.310 122.820 -0.107 0.000 1.898 295 A HA 0.091 4.402 4.320 -0.016 0.000 0.216 295 A C 2.413 179.951 177.584 -0.075 0.000 1.181 295 A CA 1.244 53.250 52.037 -0.051 0.000 0.620 295 A CB -0.323 18.757 19.000 0.134 0.000 0.819 295 A HN 0.382 nan 8.150 nan 0.000 0.442 296 I N -0.573 119.978 120.570 -0.033 0.000 2.179 296 I HA -0.323 3.838 4.170 -0.016 0.000 0.242 296 I C 2.792 178.864 176.117 -0.074 0.000 1.088 296 I CA 1.603 62.891 61.300 -0.021 0.000 1.357 296 I CB -0.438 37.571 38.000 0.015 0.000 1.051 296 I HN 0.414 nan 8.210 nan 0.000 0.409 297 Q N 0.396 120.130 119.800 -0.110 0.000 2.135 297 Q HA -0.197 4.133 4.340 -0.016 0.000 0.204 297 Q C 1.711 177.585 176.000 -0.210 0.000 0.981 297 Q CA 1.306 57.032 55.803 -0.129 0.000 0.856 297 Q CB -0.167 28.498 28.738 -0.122 0.000 0.902 297 Q HN 0.489 nan 8.270 nan 0.000 0.425 298 N N -0.753 117.712 118.700 -0.392 0.000 2.494 298 N HA -0.013 4.717 4.740 -0.016 0.000 0.182 298 N C 0.828 176.110 175.510 -0.380 0.000 1.076 298 N CA 1.066 53.740 53.050 -0.627 0.000 0.908 298 N CB 0.499 38.021 38.487 -1.609 0.000 0.967 298 N HN 0.399 nan 8.380 nan 0.000 0.449 299 G N -0.572 108.127 108.800 -0.168 0.000 2.143 299 G HA2 -0.209 3.742 3.960 -0.016 0.000 0.248 299 G HA3 -0.209 3.742 3.960 -0.016 0.000 0.248 299 G C 0.546 175.567 174.900 0.201 0.000 0.991 299 G CA 0.267 45.382 45.100 0.023 0.000 0.689 299 G HN 0.270 nan 8.290 nan 0.000 0.522 300 W N -0.375 120.923 121.300 -0.004 0.000 2.523 300 W HA 0.525 5.175 4.660 -0.016 0.000 0.278 300 W C 1.335 177.847 176.519 -0.012 0.000 1.236 300 W CA 0.221 57.561 57.345 -0.010 0.000 1.306 300 W CB -0.154 29.297 29.460 -0.014 0.000 1.101 300 W HN 0.221 nan 8.180 nan 0.000 0.577 301 L N -0.288 121.056 121.223 0.203 0.000 2.401 301 L HA 0.623 4.953 4.340 -0.016 0.000 0.266 301 L C 0.283 177.194 176.870 0.067 0.000 0.991 301 L CA -1.132 53.776 54.840 0.112 0.000 0.818 301 L CB 1.538 43.655 42.059 0.097 0.000 1.321 301 L HN -0.339 nan 8.230 nan 0.000 0.413 302 A N 1.246 124.093 122.820 0.045 0.000 2.425 302 A HA 0.106 4.417 4.320 -0.016 0.000 0.242 302 A C 1.025 178.613 177.584 0.006 0.000 1.077 302 A CA -0.066 51.984 52.037 0.023 0.000 0.781 302 A CB 0.354 19.363 19.000 0.014 0.000 1.020 302 A HN 0.950 nan 8.150 nan 0.000 0.494 303 E N 1.003 121.199 120.200 -0.007 0.000 2.267 303 E HA -0.178 4.162 4.350 -0.016 0.000 0.197 303 E C 1.875 178.435 176.600 -0.067 0.000 0.998 303 E CA 1.311 57.690 56.400 -0.034 0.000 0.830 303 E CB -0.066 29.622 29.700 -0.020 0.000 0.751 303 E HN 0.889 nan 8.360 nan 0.000 0.491 304 S N -0.144 115.529 115.700 -0.044 0.000 2.465 304 S HA -0.156 4.304 4.470 -0.016 0.000 0.241 304 S C 2.088 176.644 174.600 -0.072 0.000 1.000 304 S CA 1.095 59.263 58.200 -0.054 0.000 0.964 304 S CB -0.667 62.514 63.200 -0.032 0.000 0.763 304 S HN 0.302 nan 8.310 nan 0.000 0.512 305 V N -0.099 119.781 119.914 -0.057 0.000 2.594 305 V HA -0.072 4.038 4.120 -0.016 0.000 0.253 305 V C 2.137 178.132 176.094 -0.165 0.000 1.069 305 V CA 1.374 63.649 62.300 -0.042 0.000 1.082 305 V CB -1.180 30.694 31.823 0.085 0.000 0.680 305 V HN 0.529 nan 8.190 nan 0.000 0.469 306 I N 0.067 120.462 120.570 -0.291 0.000 2.113 306 I HA -0.220 3.941 4.170 -0.016 0.000 0.238 306 I C 2.639 178.574 176.117 -0.304 0.000 1.070 306 I CA 2.087 63.066 61.300 -0.535 0.000 1.332 306 I CB -0.375 37.195 38.000 -0.715 0.000 1.044 306 I HN 0.265 nan 8.210 nan 0.000 0.402 307 L N 0.190 121.302 121.223 -0.186 0.000 2.141 307 L HA -0.201 4.130 4.340 -0.016 0.000 0.209 307 L C 2.580 179.390 176.870 -0.099 0.000 1.094 307 L CA 1.242 56.017 54.840 -0.108 0.000 0.763 307 L CB -0.572 41.445 42.059 -0.070 0.000 0.908 307 L HN 0.350 nan 8.230 nan 0.000 0.437 308 E N 0.341 120.477 120.200 -0.108 0.000 2.077 308 E HA -0.234 4.107 4.350 -0.016 0.000 0.193 308 E C 2.304 178.817 176.600 -0.146 0.000 0.989 308 E CA 1.568 57.907 56.400 -0.100 0.000 0.800 308 E CB 0.098 29.753 29.700 -0.074 0.000 0.746 308 E HN 0.494 nan 8.360 nan 0.000 0.452 309 S N 0.503 116.094 115.700 -0.182 0.000 2.368 309 S HA -0.162 4.298 4.470 -0.016 0.000 0.225 309 S C 2.073 176.476 174.600 -0.329 0.000 1.030 309 S CA 1.124 59.161 58.200 -0.271 0.000 0.999 309 S CB -0.564 62.446 63.200 -0.317 0.000 0.844 309 S HN 0.321 nan 8.310 nan 0.000 0.459 310 L N 0.905 122.070 121.223 -0.096 0.000 2.109 310 L HA -0.017 4.313 4.340 -0.016 0.000 0.207 310 L C 2.960 179.852 176.870 0.037 0.000 1.086 310 L CA 1.379 56.288 54.840 0.115 0.000 0.760 310 L CB -1.206 40.926 42.059 0.121 0.000 0.910 310 L HN 0.346 nan 8.230 nan 0.000 0.437 311 T N 0.195 114.719 114.554 -0.051 0.000 2.788 311 T HA -0.163 4.177 4.350 -0.016 0.000 0.268 311 T C 2.052 176.700 174.700 -0.085 0.000 1.044 311 T CA 1.281 63.352 62.100 -0.048 0.000 1.139 311 T CB -0.166 68.667 68.868 -0.058 0.000 0.867 311 T HN 0.440 nan 8.240 nan 0.000 0.454 312 A N 1.039 123.741 122.820 -0.198 0.000 1.908 312 A HA -0.038 4.273 4.320 -0.016 0.000 0.218 312 A C 1.903 179.359 177.584 -0.214 0.000 1.181 312 A CA 1.393 53.276 52.037 -0.257 0.000 0.627 312 A CB -0.939 17.821 19.000 -0.399 0.000 0.818 312 A HN 0.464 nan 8.150 nan 0.000 0.445 313 F N 0.172 120.114 119.950 -0.014 0.000 2.171 313 F HA -0.092 4.425 4.527 -0.018 0.000 0.300 313 F C 2.226 178.006 175.800 -0.034 0.000 1.090 313 F CA 1.660 59.651 58.000 -0.015 0.000 1.293 313 F CB -0.520 38.473 39.000 -0.012 0.000 1.013 313 F HN 0.166 nan 8.300 nan 0.000 0.486 314 K N 1.099 121.580 120.400 0.135 0.000 2.002 314 K HA -0.175 4.135 4.320 -0.016 0.000 0.209 314 K C 2.252 178.864 176.600 0.020 0.000 1.048 314 K CA 1.459 57.776 56.287 0.050 0.000 0.930 314 K CB -0.481 32.034 32.500 0.026 0.000 0.714 314 K HN 0.083 nan 8.250 nan 0.000 0.438 315 R N -0.245 120.257 120.500 0.003 0.000 2.105 315 R HA -0.091 4.239 4.340 -0.016 0.000 0.239 315 R C 1.875 178.175 176.300 0.002 0.000 1.135 315 R CA 1.532 57.626 56.100 -0.010 0.000 0.967 315 R CB -0.418 29.864 30.300 -0.031 0.000 0.861 315 R HN 0.291 nan 8.270 nan 0.000 0.442 316 A N -0.786 122.045 122.820 0.019 0.000 2.119 316 A HA 0.101 4.412 4.320 -0.016 0.000 0.217 316 A C 1.463 179.073 177.584 0.043 0.000 1.153 316 A CA 1.295 53.355 52.037 0.038 0.000 0.692 316 A CB -0.058 18.985 19.000 0.072 0.000 0.799 316 A HN 0.616 nan 8.150 nan 0.000 0.458 317 G N -2.866 105.953 108.800 0.032 0.000 2.227 317 G HA2 0.236 4.187 3.960 -0.016 0.000 0.168 317 G HA3 0.236 4.187 3.960 -0.016 0.000 0.168 317 G C 0.299 175.184 174.900 -0.024 0.000 1.006 317 G CA 0.008 45.113 45.100 0.008 0.000 0.684 317 G HN 1.391 nan 8.290 nan 0.000 0.489 318 A N 0.497 123.307 122.820 -0.016 0.000 2.477 318 A HA 0.549 4.860 4.320 -0.016 0.000 0.246 318 A C 1.123 178.583 177.584 -0.207 0.000 1.078 318 A CA 0.799 52.767 52.037 -0.116 0.000 0.770 318 A CB 0.327 19.290 19.000 -0.062 0.000 1.011 318 A HN 0.180 nan 8.150 nan 0.000 0.494 319 D N 1.692 121.841 120.400 -0.420 0.000 2.183 319 D HA 0.121 4.751 4.640 -0.016 0.000 0.205 319 D C 0.947 176.947 176.300 -0.499 0.000 0.962 319 D CA 1.699 55.424 54.000 -0.459 0.000 0.849 319 D CB 0.328 40.786 40.800 -0.570 0.000 0.978 319 D HN 0.684 nan 8.370 nan 0.000 0.488 320 G N -0.073 108.259 108.800 -0.780 0.000 2.660 320 G HA2 0.624 4.574 3.960 -0.016 0.000 0.294 320 G HA3 0.624 4.574 3.960 -0.016 0.000 0.294 320 G C -1.399 173.405 174.900 -0.160 0.000 1.369 320 G CA -0.577 44.342 45.100 -0.302 0.000 0.912 320 G HN -0.012 nan 8.290 nan 0.000 0.479 321 I N 0.470 120.986 120.570 -0.089 0.000 2.478 321 I HA 0.271 4.431 4.170 -0.016 0.000 0.287 321 I C -0.971 174.999 176.117 -0.245 0.000 1.042 321 I CA -0.635 60.538 61.300 -0.213 0.000 1.067 321 I CB 2.249 40.135 38.000 -0.190 0.000 1.233 321 I HN 0.118 nan 8.210 nan 0.000 0.431 322 L N 5.538 126.524 121.223 -0.395 0.000 2.278 322 L HA 0.540 4.870 4.340 -0.016 0.000 0.287 322 L C 0.331 176.860 176.870 -0.568 0.000 1.072 322 L CA 0.427 54.895 54.840 -0.619 0.000 0.819 322 L CB 0.999 42.374 42.059 -1.141 0.000 1.176 322 L HN 0.603 nan 8.230 nan 0.000 0.435 323 T N 1.481 115.756 114.554 -0.465 0.000 3.105 323 T HA 0.343 4.684 4.350 -0.016 0.000 0.321 323 T C 0.503 174.994 174.700 -0.349 0.000 1.135 323 T CA -0.385 61.557 62.100 -0.264 0.000 1.053 323 T CB 0.466 69.350 68.868 0.027 0.000 1.133 323 T HN 0.372 nan 8.240 nan 0.000 0.463 324 Y N 2.896 123.108 120.300 -0.146 0.000 2.571 324 Y HA 0.190 4.731 4.550 -0.016 0.000 0.294 324 Y C 1.289 177.034 175.900 -0.258 0.000 1.141 324 Y CA 0.364 58.234 58.100 -0.383 0.000 1.308 324 Y CB -0.242 37.705 38.460 -0.855 0.000 1.002 324 Y HN 0.636 nan 8.280 nan 0.000 0.551 325 F N -0.958 119.113 119.950 0.202 0.000 2.773 325 F HA 0.218 4.736 4.527 -0.016 0.000 0.304 325 F C 2.088 177.921 175.800 0.055 0.000 1.129 325 F CA -0.095 58.026 58.000 0.202 0.000 1.378 325 F CB -0.663 38.459 39.000 0.202 0.000 1.095 325 F HN 0.024 nan 8.300 nan 0.000 0.565 326 A N 0.235 123.109 122.820 0.091 0.000 1.917 326 A HA -0.265 4.046 4.320 -0.016 0.000 0.219 326 A C 2.411 180.000 177.584 0.008 0.000 1.182 326 A CA 1.951 53.982 52.037 -0.010 0.000 0.633 326 A CB -0.543 18.359 19.000 -0.162 0.000 0.819 326 A HN 0.351 nan 8.150 nan 0.000 0.448 327 K N -1.016 119.383 120.400 -0.000 0.000 2.025 327 K HA -0.206 4.104 4.320 -0.016 0.000 0.207 327 K C 2.282 178.958 176.600 0.128 0.000 1.049 327 K CA 1.676 58.007 56.287 0.072 0.000 0.933 327 K CB -0.172 32.403 32.500 0.125 0.000 0.714 327 K HN 0.444 nan 8.250 nan 0.000 0.438 328 Q N 0.154 120.060 119.800 0.177 0.000 2.096 328 Q HA -0.103 4.228 4.340 -0.016 0.000 0.204 328 Q C 1.927 177.993 176.000 0.109 0.000 0.982 328 Q CA 1.925 57.830 55.803 0.170 0.000 0.850 328 Q CB -0.311 28.581 28.738 0.256 0.000 0.901 328 Q HN 0.429 nan 8.270 nan 0.000 0.422 329 A N 0.513 123.399 122.820 0.111 0.000 1.902 329 A HA -0.062 4.249 4.320 -0.016 0.000 0.217 329 A C 2.246 179.857 177.584 0.046 0.000 1.181 329 A CA 1.603 53.674 52.037 0.058 0.000 0.623 329 A CB -0.971 18.068 19.000 0.065 0.000 0.818 329 A HN 0.378 nan 8.150 nan 0.000 0.443 330 A N -0.354 122.498 122.820 0.053 0.000 2.070 330 A HA -0.134 4.177 4.320 -0.016 0.000 0.220 330 A C 1.866 179.479 177.584 0.048 0.000 1.159 330 A CA 1.613 53.676 52.037 0.045 0.000 0.656 330 A CB -0.386 18.643 19.000 0.048 0.000 0.800 330 A HN 0.678 nan 8.150 nan 0.000 0.453 331 E N -0.599 119.635 120.200 0.057 0.000 2.060 331 E HA -0.127 4.214 4.350 -0.016 0.000 0.189 331 E C 2.124 178.747 176.600 0.037 0.000 0.974 331 E CA 0.936 57.367 56.400 0.052 0.000 0.808 331 E CB -0.173 29.566 29.700 0.064 0.000 0.768 331 E HN 0.712 nan 8.360 nan 0.000 0.453 332 Q N 0.541 120.360 119.800 0.031 0.000 2.291 332 Q HA -0.064 4.266 4.340 -0.016 0.000 0.205 332 Q C 0.705 176.712 176.000 0.012 0.000 0.970 332 Q CA 0.404 56.217 55.803 0.016 0.000 0.876 332 Q CB -0.216 28.524 28.738 0.003 0.000 0.935 332 Q HN 0.169 nan 8.270 nan 0.000 0.455 333 L N 0.000 121.232 121.223 0.015 0.000 2.949 333 L HA 0.000 4.331 4.340 -0.016 0.000 0.249 333 L CA 0.000 54.847 54.840 0.012 0.000 0.813 333 L CB 0.000 42.066 42.059 0.012 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502