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 3fzv_1_D DATA FIRST_RESID 4 DATA SEQUENCE YTLRQLKYFV TTVECXXXAE ASRKLYIAQP SISTAVXXLE ESFXXXXXXX DATA SEQUENCE XXXXXXXLTP AGARFYRKAQ ELLRXAHEFE QXXXXXNDVI AGQIDIGCFE DATA SEQUENCE TVAPLYLPGL IAGFRQAYPG VEIRIRDGEQ QELVQGLTSG RFDLAFLYEH DATA SEQUENCE DLDSTIETEP LXPPQRPHAL LPEGHRFAGQ AQVSLRDLCL EPXILLDVQP DATA SEQUENCE SRTYFVSLFE ELGLTPNIAF SSPSIEXVRG XVGQGFGFSL LVTRPHSECT DATA SEQUENCE YDGKKVVXVD LAEPVSTSGL AAAWLKRAQL TKPARLFVDY CREQLGK 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.890 175.900 -0.017 0.000 1.272 4 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 4 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 5 T N 1.979 116.517 114.554 -0.025 0.000 2.885 5 T HA 0.640 4.986 4.350 -0.006 0.000 0.285 5 T C 1.736 176.399 174.700 -0.061 0.000 1.019 5 T CA 0.265 62.336 62.100 -0.049 0.000 1.010 5 T CB 1.046 69.874 68.868 -0.066 0.000 1.022 5 T HN 2.054 nan 8.240 nan 0.000 0.466 6 L N 2.619 123.802 121.223 -0.067 0.000 2.017 6 L HA 0.033 4.369 4.340 -0.006 0.000 0.208 6 L C 2.624 179.437 176.870 -0.096 0.000 1.073 6 L CA 2.619 57.420 54.840 -0.065 0.000 0.745 6 L CB -1.789 40.239 42.059 -0.051 0.000 0.894 6 L HN 0.903 nan 8.230 nan 0.000 0.432 7 R N -0.391 120.017 120.500 -0.154 0.000 2.113 7 R HA -0.277 4.059 4.340 -0.006 0.000 0.244 7 R C 2.555 178.541 176.300 -0.522 0.000 1.142 7 R CA 3.145 59.047 56.100 -0.330 0.000 0.953 7 R CB -0.617 29.479 30.300 -0.339 0.000 0.860 7 R HN 0.687 nan 8.270 nan 0.000 0.438 8 Q N -0.142 119.464 119.800 -0.324 0.000 2.077 8 Q HA -0.153 4.183 4.340 -0.006 0.000 0.206 8 Q C 2.628 178.639 176.000 0.020 0.000 0.989 8 Q CA 2.594 58.299 55.803 -0.162 0.000 0.853 8 Q CB -1.545 27.170 28.738 -0.039 0.000 0.907 8 Q HN 0.554 nan 8.270 nan 0.000 0.418 9 L N 0.253 121.496 121.223 0.033 0.000 2.056 9 L HA -0.067 4.269 4.340 -0.006 0.000 0.207 9 L C 2.644 179.628 176.870 0.189 0.000 1.078 9 L CA 2.931 57.856 54.840 0.142 0.000 0.749 9 L CB -1.788 40.294 42.059 0.039 0.000 0.901 9 L HN 0.571 nan 8.230 nan 0.000 0.433 10 K N -1.731 118.719 120.400 0.084 0.000 2.026 10 K HA -0.183 4.134 4.320 -0.006 0.000 0.208 10 K C 2.221 178.989 176.600 0.280 0.000 1.048 10 K CA 1.765 58.135 56.287 0.138 0.000 0.929 10 K CB -0.941 31.613 32.500 0.090 0.000 0.713 10 K HN 0.801 nan 8.250 nan 0.000 0.439 11 Y N -0.320 120.057 120.300 0.128 0.000 2.151 11 Y HA -0.097 4.450 4.550 -0.005 0.000 0.284 11 Y C 2.134 178.131 175.900 0.161 0.000 1.166 11 Y CA 1.096 59.269 58.100 0.121 0.000 1.163 11 Y CB -1.345 37.185 38.460 0.116 0.000 0.974 11 Y HN 0.338 nan 8.280 nan 0.000 0.511 12 F N -0.130 119.979 119.950 0.265 0.000 2.113 12 F HA -0.118 4.405 4.527 -0.006 0.000 0.297 12 F C 2.170 178.112 175.800 0.236 0.000 1.103 12 F CA 1.092 59.231 58.000 0.232 0.000 1.248 12 F CB -0.654 38.513 39.000 0.277 0.000 0.999 12 F HN -0.204 nan 8.300 nan 0.000 0.475 13 V N 0.506 120.505 119.914 0.143 0.000 2.453 13 V HA -0.236 3.880 4.120 -0.006 0.000 0.247 13 V C 2.845 178.968 176.094 0.050 0.000 1.048 13 V CA 2.366 64.729 62.300 0.105 0.000 1.049 13 V CB -1.652 30.296 31.823 0.209 0.000 0.672 13 V HN 0.636 nan 8.190 nan 0.000 0.457 14 T N -0.892 113.705 114.554 0.072 0.000 2.684 14 T HA -0.285 4.061 4.350 -0.006 0.000 0.267 14 T C 1.940 176.624 174.700 -0.026 0.000 1.036 14 T CA 3.135 65.262 62.100 0.045 0.000 1.148 14 T CB -0.956 67.961 68.868 0.083 0.000 0.863 14 T HN 0.508 nan 8.240 nan 0.000 0.436 15 T N 0.663 115.183 114.554 -0.057 0.000 2.833 15 T HA 0.312 4.659 4.350 -0.006 0.000 0.269 15 T C 2.449 177.039 174.700 -0.184 0.000 1.054 15 T CA 2.671 64.709 62.100 -0.102 0.000 1.135 15 T CB -0.960 67.861 68.868 -0.079 0.000 0.869 15 T HN 0.674 nan 8.240 nan 0.000 0.466 16 V N 0.901 120.639 119.914 -0.294 0.000 2.379 16 V HA -0.026 4.091 4.120 -0.006 0.000 0.245 16 V C 2.191 178.124 176.094 -0.268 0.000 1.044 16 V CA 2.483 64.556 62.300 -0.379 0.000 1.036 16 V CB -0.568 30.897 31.823 -0.597 0.000 0.664 16 V HN 0.631 nan 8.190 nan 0.000 0.453 17 E N -0.983 119.124 120.200 -0.156 0.000 2.481 17 E HA 0.085 4.431 4.350 -0.006 0.000 0.195 17 E C 0.706 177.265 176.600 -0.068 0.000 1.047 17 E CA 0.248 56.594 56.400 -0.090 0.000 0.867 17 E CB 0.048 29.746 29.700 -0.003 0.000 0.858 17 E HN 0.780 nan 8.360 nan 0.000 0.513 23 E N 0.264 120.445 120.200 -0.032 0.000 2.051 23 E HA 0.059 4.406 4.350 -0.006 0.000 0.192 23 E C 2.067 178.646 176.600 -0.034 0.000 0.991 23 E CA 1.683 58.065 56.400 -0.030 0.000 0.799 23 E CB -1.322 28.361 29.700 -0.028 0.000 0.748 23 E HN 1.524 nan 8.360 nan 0.000 0.449 24 A N 0.944 123.739 122.820 -0.041 0.000 1.972 24 A HA -0.106 4.210 4.320 -0.006 0.000 0.219 24 A C 2.488 180.031 177.584 -0.069 0.000 1.169 24 A CA 1.855 53.865 52.037 -0.046 0.000 0.635 24 A CB -1.050 17.923 19.000 -0.044 0.000 0.810 24 A HN 0.426 nan 8.150 nan 0.000 0.446 25 S N -0.805 114.848 115.700 -0.080 0.000 2.383 25 S HA -0.182 4.284 4.470 -0.006 0.000 0.229 25 S C 2.354 176.912 174.600 -0.070 0.000 1.030 25 S CA 1.967 60.107 58.200 -0.099 0.000 1.002 25 S CB -0.398 62.753 63.200 -0.082 0.000 0.829 25 S HN 0.791 nan 8.310 nan 0.000 0.467 26 R N 0.502 120.974 120.500 -0.047 0.000 2.127 26 R HA 0.209 4.545 4.340 -0.006 0.000 0.217 26 R C 2.341 178.626 176.300 -0.024 0.000 1.074 26 R CA 1.747 57.829 56.100 -0.031 0.000 0.991 26 R CB -1.691 28.594 30.300 -0.024 0.000 0.895 26 R HN 0.626 nan 8.270 nan 0.000 0.450 27 K N -0.020 120.366 120.400 -0.024 0.000 2.026 27 K HA 0.317 4.633 4.320 -0.006 0.000 0.208 27 K C 2.468 179.066 176.600 -0.003 0.000 1.048 27 K CA 1.928 58.209 56.287 -0.010 0.000 0.929 27 K CB -1.316 31.180 32.500 -0.006 0.000 0.713 27 K HN 0.929 nan 8.250 nan 0.000 0.439 28 L N -2.314 118.900 121.223 -0.015 0.000 2.607 28 L HA 0.512 4.848 4.340 -0.006 0.000 0.228 28 L C 1.938 178.801 176.870 -0.012 0.000 1.123 28 L CA 1.107 55.947 54.840 -0.000 0.000 0.890 28 L CB -1.841 40.218 42.059 0.001 0.000 1.103 28 L HN 1.567 nan 8.230 nan 0.000 0.468 29 Y N -2.073 118.211 120.300 -0.027 0.000 3.078 29 Y HA 0.265 4.812 4.550 -0.006 0.000 0.202 29 Y C 0.319 176.199 175.900 -0.034 0.000 1.322 29 Y CA 0.338 58.424 58.100 -0.024 0.000 1.118 29 Y CB -2.818 35.639 38.460 -0.005 0.000 1.343 29 Y HN 2.349 nan 8.280 nan 0.000 0.499 30 I N -0.310 120.215 120.570 -0.076 0.000 2.828 30 I HA 1.021 5.187 4.170 -0.006 0.000 0.302 30 I C 0.579 176.634 176.117 -0.103 0.000 1.101 30 I CA -1.638 59.604 61.300 -0.097 0.000 1.031 30 I CB 1.046 38.925 38.000 -0.202 0.000 1.231 30 I HN 2.432 nan 8.210 nan 0.000 0.427 31 A N 2.718 125.496 122.820 -0.071 0.000 2.540 31 A HA 0.508 4.825 4.320 -0.006 0.000 0.239 31 A C 1.489 179.026 177.584 -0.079 0.000 1.061 31 A CA 0.891 52.895 52.037 -0.054 0.000 0.758 31 A CB -0.231 18.755 19.000 -0.024 0.000 0.991 31 A HN 2.404 nan 8.150 nan 0.000 0.502 32 Q N 3.631 123.396 119.800 -0.059 0.000 2.045 32 Q HA -0.173 4.163 4.340 -0.006 0.000 0.206 32 Q C -0.057 175.920 176.000 -0.038 0.000 0.991 32 Q CA 2.134 57.903 55.803 -0.056 0.000 0.851 32 Q CB -2.394 26.323 28.738 -0.035 0.000 0.911 32 Q HN 0.806 nan 8.270 nan 0.000 0.418 33 P HA -0.086 nan 4.420 nan 0.000 0.220 33 P C 1.596 178.908 177.300 0.021 0.000 1.148 33 P CA 2.088 65.191 63.100 0.004 0.000 0.803 33 P CB -0.280 31.424 31.700 0.007 0.000 0.782 34 S N 0.358 116.065 115.700 0.012 0.000 2.368 34 S HA -0.102 4.364 4.470 -0.006 0.000 0.225 34 S C 2.317 176.970 174.600 0.090 0.000 1.030 34 S CA 2.378 60.614 58.200 0.061 0.000 0.999 34 S CB -1.591 61.638 63.200 0.048 0.000 0.844 34 S HN 0.123 nan 8.310 nan 0.000 0.459 35 I N 0.791 121.322 120.570 -0.065 0.000 2.406 35 I HA 0.332 4.498 4.170 -0.006 0.000 0.249 35 I C 2.945 179.107 176.117 0.077 0.000 1.122 35 I CA 2.066 63.335 61.300 -0.053 0.000 1.431 35 I CB -1.837 36.038 38.000 -0.209 0.000 1.087 35 I HN 0.596 nan 8.210 nan 0.000 0.424 36 S N 0.638 116.362 115.700 0.039 0.000 2.348 36 S HA -0.139 4.328 4.470 -0.006 0.000 0.221 36 S C 2.383 177.026 174.600 0.070 0.000 1.033 36 S CA 2.911 61.142 58.200 0.051 0.000 1.010 36 S CB -1.482 61.733 63.200 0.026 0.000 0.891 36 S HN 0.968 nan 8.310 nan 0.000 0.442 37 T N 0.879 115.476 114.554 0.071 0.000 2.788 37 T HA 0.336 4.683 4.350 -0.006 0.000 0.268 37 T C 2.211 176.965 174.700 0.091 0.000 1.044 37 T CA 2.470 64.612 62.100 0.070 0.000 1.139 37 T CB -0.708 68.199 68.868 0.065 0.000 0.867 37 T HN 0.683 nan 8.240 nan 0.000 0.454 38 A N 0.839 123.750 122.820 0.152 0.000 1.902 38 A HA 0.444 4.760 4.320 -0.006 0.000 0.217 38 A C 1.858 179.522 177.584 0.133 0.000 1.181 38 A CA 1.476 53.617 52.037 0.173 0.000 0.623 38 A CB -1.290 17.915 19.000 0.343 0.000 0.818 38 A HN 1.003 nan 8.150 nan 0.000 0.443 43 E N 0.909 120.987 120.200 -0.202 0.000 2.114 43 E HA -0.198 4.149 4.350 -0.006 0.000 0.199 43 E C 2.131 178.664 176.600 -0.112 0.000 1.008 43 E CA 3.697 59.988 56.400 -0.181 0.000 0.810 43 E CB -1.316 28.307 29.700 -0.129 0.000 0.739 43 E HN 1.824 nan 8.360 nan 0.000 0.456 44 E N 0.034 120.189 120.200 -0.075 0.000 2.017 44 E HA -0.006 4.340 4.350 -0.006 0.000 0.193 44 E C 2.662 179.234 176.600 -0.047 0.000 0.997 44 E CA 2.358 58.728 56.400 -0.049 0.000 0.804 44 E CB -1.295 28.387 29.700 -0.031 0.000 0.757 44 E HN 0.961 nan 8.360 nan 0.000 0.448 45 S N -0.441 115.231 115.700 -0.047 0.000 2.423 45 S HA 0.364 4.831 4.470 -0.006 0.000 0.231 45 S C 1.356 175.933 174.600 -0.039 0.000 1.014 45 S CA 1.124 59.304 58.200 -0.034 0.000 0.965 45 S CB -0.764 62.423 63.200 -0.022 0.000 0.785 45 S HN 1.016 nan 8.310 nan 0.000 0.495 62 T N 1.287 115.876 114.554 0.058 0.000 2.734 62 T HA 0.541 4.887 4.350 -0.006 0.000 0.314 62 T C -0.500 174.236 174.700 0.060 0.000 1.057 62 T CA -0.420 61.706 62.100 0.044 0.000 1.047 62 T CB -0.286 68.600 68.868 0.030 0.000 0.991 62 T HN 0.756 nan 8.240 nan 0.000 0.540 63 P HA -0.023 nan 4.420 nan 0.000 0.218 63 P C 1.698 179.046 177.300 0.080 0.000 1.148 63 P CA 1.447 64.582 63.100 0.059 0.000 0.822 63 P CB 0.018 31.743 31.700 0.042 0.000 0.784 64 A N 0.080 122.940 122.820 0.067 0.000 1.877 64 A HA -0.099 4.218 4.320 -0.006 0.000 0.216 64 A C 2.534 180.197 177.584 0.132 0.000 1.186 64 A CA 2.105 54.188 52.037 0.077 0.000 0.620 64 A CB -1.941 17.075 19.000 0.027 0.000 0.822 64 A HN 0.265 nan 8.150 nan 0.000 0.443 65 G N -0.420 108.453 108.800 0.122 0.000 2.469 65 G HA2 -0.095 3.862 3.960 -0.006 0.000 0.219 65 G HA3 -0.095 3.862 3.960 -0.006 0.000 0.219 65 G C 1.748 176.871 174.900 0.370 0.000 1.150 65 G CA 1.826 47.064 45.100 0.229 0.000 0.763 65 G HN 0.845 nan 8.290 nan 0.000 0.561 66 A N 0.840 123.807 122.820 0.246 0.000 1.855 66 A HA 0.131 4.447 4.320 -0.006 0.000 0.215 66 A C 2.757 180.521 177.584 0.300 0.000 1.191 66 A CA 3.117 55.302 52.037 0.246 0.000 0.613 66 A CB -1.059 18.025 19.000 0.140 0.000 0.829 66 A HN 0.608 nan 8.150 nan 0.000 0.442 67 R N -1.084 119.549 120.500 0.222 0.000 2.094 67 R HA -0.209 4.128 4.340 -0.006 0.000 0.239 67 R C 2.143 178.569 176.300 0.210 0.000 1.137 67 R CA 2.146 58.353 56.100 0.179 0.000 0.943 67 R CB -1.920 28.460 30.300 0.133 0.000 0.850 67 R HN 0.710 nan 8.270 nan 0.000 0.433 68 F N 0.113 120.129 119.950 0.109 0.000 2.120 68 F HA -0.243 4.280 4.527 -0.006 0.000 0.300 68 F C 2.285 178.195 175.800 0.182 0.000 1.095 68 F CA 2.102 60.145 58.000 0.071 0.000 1.249 68 F CB -0.551 38.430 39.000 -0.032 0.000 0.995 68 F HN 0.435 nan 8.300 nan 0.000 0.480 69 Y N 1.191 121.742 120.300 0.418 0.000 2.053 69 Y HA -0.316 4.231 4.550 -0.006 0.000 0.277 69 Y C 2.731 178.700 175.900 0.115 0.000 1.159 69 Y CA 3.293 61.625 58.100 0.387 0.000 1.125 69 Y CB -1.278 37.367 38.460 0.309 0.000 0.969 69 Y HN 0.032 nan 8.280 nan 0.000 0.492 70 R N 1.140 121.632 120.500 -0.013 0.000 2.096 70 R HA -0.160 4.176 4.340 -0.006 0.000 0.240 70 R C 2.081 178.258 176.300 -0.205 0.000 1.139 70 R CA 2.083 58.089 56.100 -0.157 0.000 0.952 70 R CB -1.302 29.014 30.300 0.026 0.000 0.854 70 R HN 0.381 nan 8.270 nan 0.000 0.436 71 K N 0.034 120.334 120.400 -0.167 0.000 2.026 71 K HA 0.014 4.331 4.320 -0.006 0.000 0.208 71 K C 2.505 178.932 176.600 -0.289 0.000 1.048 71 K CA 1.508 57.670 56.287 -0.209 0.000 0.929 71 K CB -0.800 31.572 32.500 -0.213 0.000 0.713 71 K HN 0.493 nan 8.250 nan 0.000 0.439 72 A N 1.538 124.115 122.820 -0.405 0.000 1.883 72 A HA -0.278 4.038 4.320 -0.006 0.000 0.217 72 A C 2.557 179.994 177.584 -0.246 0.000 1.186 72 A CA 3.091 54.904 52.037 -0.373 0.000 0.624 72 A CB -1.076 17.724 19.000 -0.334 0.000 0.822 72 A HN 0.469 nan 8.150 nan 0.000 0.444 73 Q N -1.686 117.924 119.800 -0.318 0.000 2.061 73 Q HA -0.185 4.151 4.340 -0.006 0.000 0.204 73 Q C 2.115 178.007 176.000 -0.180 0.000 0.984 73 Q CA 3.285 58.918 55.803 -0.284 0.000 0.846 73 Q CB -1.695 26.768 28.738 -0.458 0.000 0.902 73 Q HN 1.041 nan 8.270 nan 0.000 0.421 74 E N -0.013 120.081 120.200 -0.177 0.000 2.077 74 E HA 0.127 4.473 4.350 -0.006 0.000 0.193 74 E C 2.452 178.990 176.600 -0.103 0.000 0.989 74 E CA 2.520 58.848 56.400 -0.119 0.000 0.800 74 E CB -1.380 28.255 29.700 -0.108 0.000 0.746 74 E HN 1.305 nan 8.360 nan 0.000 0.452 75 L N -0.039 121.109 121.223 -0.126 0.000 2.109 75 L HA 0.289 4.626 4.340 -0.006 0.000 0.207 75 L C 2.954 179.772 176.870 -0.085 0.000 1.086 75 L CA 1.895 56.670 54.840 -0.109 0.000 0.760 75 L CB -1.162 40.816 42.059 -0.136 0.000 0.910 75 L HN 0.495 nan 8.230 nan 0.000 0.437 76 L N 0.140 121.312 121.223 -0.085 0.000 2.056 76 L HA -0.019 4.318 4.340 -0.006 0.000 0.207 76 L C 2.478 179.330 176.870 -0.031 0.000 1.078 76 L CA 0.845 55.654 54.840 -0.051 0.000 0.749 76 L CB -0.936 41.097 42.059 -0.044 0.000 0.901 76 L HN 0.691 nan 8.230 nan 0.000 0.433 80 H N -0.918 118.191 119.070 0.065 0.000 2.353 80 H HA 0.143 4.695 4.556 -0.006 0.000 0.300 80 H C 2.260 177.626 175.328 0.064 0.000 1.090 80 H CA 3.225 59.307 56.048 0.057 0.000 1.327 80 H CB -0.924 28.856 29.762 0.030 0.000 1.383 80 H HN 0.993 nan 8.280 nan 0.000 0.508 81 E N 0.123 120.363 120.200 0.067 0.000 2.110 81 E HA -0.094 4.253 4.350 -0.006 0.000 0.193 81 E C 1.993 178.650 176.600 0.095 0.000 0.988 81 E CA 1.071 57.508 56.400 0.063 0.000 0.804 81 E CB -0.962 28.771 29.700 0.054 0.000 0.745 81 E HN 0.874 nan 8.360 nan 0.000 0.458 82 F N 1.849 121.790 119.950 -0.015 0.000 2.411 82 F HA -0.006 4.517 4.527 -0.006 0.000 0.299 82 F C 0.512 176.306 175.800 -0.010 0.000 1.077 82 F CA 1.245 59.237 58.000 -0.013 0.000 1.439 82 F CB -0.111 38.880 39.000 -0.015 0.000 1.085 82 F HN 0.098 nan 8.300 nan 0.000 0.564 83 E N 2.020 122.156 120.200 -0.106 0.000 1.842 83 E HA 0.431 4.777 4.350 -0.006 0.000 0.278 83 E C 0.465 176.980 176.600 -0.142 0.000 1.171 83 E CA 0.834 57.132 56.400 -0.170 0.000 1.127 83 E CB -0.558 29.101 29.700 -0.069 0.000 1.100 83 E HN 0.536 nan 8.360 nan 0.000 0.456 91 D N 0.982 121.377 120.400 -0.009 0.000 2.346 91 D HA 0.519 5.155 4.640 -0.006 0.000 0.267 91 D C -0.220 176.081 176.300 0.002 0.000 1.320 91 D CA 0.611 54.607 54.000 -0.006 0.000 0.951 91 D CB 0.368 41.165 40.800 -0.005 0.000 1.079 91 D HN 0.743 nan 8.370 nan 0.000 0.509 92 V N 2.362 122.277 119.914 0.002 0.000 2.925 92 V HA 0.436 4.553 4.120 -0.006 0.000 0.311 92 V C -0.135 175.967 176.094 0.013 0.000 1.104 92 V CA -0.745 61.562 62.300 0.011 0.000 0.954 92 V CB 2.275 34.103 31.823 0.008 0.000 1.022 92 V HN 0.687 nan 8.190 nan 0.000 0.427 93 I N 4.365 124.955 120.570 0.033 0.000 2.268 93 I HA 0.611 4.778 4.170 -0.006 0.000 0.290 93 I C 0.316 176.456 176.117 0.038 0.000 1.125 93 I CA 0.153 61.472 61.300 0.031 0.000 1.236 93 I CB 0.366 38.412 38.000 0.077 0.000 1.469 93 I HN 0.664 nan 8.210 nan 0.000 0.512 94 A N 4.150 126.980 122.820 0.016 0.000 2.532 94 A HA 1.013 5.329 4.320 -0.006 0.000 0.290 94 A C -0.034 177.552 177.584 0.003 0.000 1.143 94 A CA -0.120 51.926 52.037 0.016 0.000 0.728 94 A CB 1.820 20.827 19.000 0.011 0.000 1.317 94 A HN 0.784 nan 8.150 nan 0.000 0.414 95 G N -2.290 106.511 108.800 0.002 0.000 2.362 95 G HA2 0.617 4.573 3.960 -0.006 0.000 0.517 95 G HA3 0.617 4.573 3.960 -0.006 0.000 0.517 95 G C -0.464 174.425 174.900 -0.019 0.000 1.256 95 G CA 0.583 45.677 45.100 -0.010 0.000 1.027 95 G HN 2.195 nan 8.290 nan 0.000 0.491 96 Q N -0.950 118.831 119.800 -0.031 0.000 2.309 96 Q HA 0.850 5.187 4.340 -0.006 0.000 0.264 96 Q C -0.157 175.801 176.000 -0.069 0.000 1.008 96 Q CA -0.420 55.356 55.803 -0.044 0.000 0.853 96 Q CB 1.632 30.351 28.738 -0.032 0.000 1.314 96 Q HN 1.235 nan 8.270 nan 0.000 0.448 97 I N 1.488 121.993 120.570 -0.109 0.000 2.498 97 I HA 0.388 4.554 4.170 -0.006 0.000 0.290 97 I C -1.078 174.969 176.117 -0.117 0.000 1.032 97 I CA -1.076 60.138 61.300 -0.143 0.000 1.073 97 I CB 2.540 40.375 38.000 -0.275 0.000 1.251 97 I HN 0.640 nan 8.210 nan 0.000 0.426 98 D N 6.944 127.317 120.400 -0.045 0.000 2.349 98 D HA 0.440 5.077 4.640 -0.006 0.000 0.232 98 D C -0.600 175.729 176.300 0.048 0.000 1.071 98 D CA -0.212 53.817 54.000 0.047 0.000 0.832 98 D CB 2.268 43.144 40.800 0.127 0.000 1.086 98 D HN 0.143 nan 8.370 nan 0.000 0.504 99 I N 1.337 121.866 120.570 -0.069 0.000 2.433 99 I HA 0.424 4.590 4.170 -0.006 0.000 0.292 99 I C 0.880 176.667 176.117 -0.551 0.000 1.001 99 I CA -0.920 60.206 61.300 -0.290 0.000 1.119 99 I CB 1.345 39.145 38.000 -0.333 0.000 1.289 99 I HN 0.199 nan 8.210 nan 0.000 0.438 100 G N 3.697 111.905 108.800 -0.987 0.000 2.388 100 G HA2 0.559 4.515 3.960 -0.006 0.000 0.330 100 G HA3 0.559 4.515 3.960 -0.006 0.000 0.330 100 G C -1.309 173.264 174.900 -0.545 0.000 1.142 100 G CA -0.363 43.996 45.100 -1.236 0.000 0.908 100 G HN 0.702 nan 8.290 nan 0.000 0.473 101 C N 2.705 121.834 119.300 -0.285 0.000 2.686 101 C HA 0.620 5.077 4.460 -0.006 0.000 0.318 101 C C -0.310 174.725 174.990 0.075 0.000 1.160 101 C CA -1.222 57.779 59.018 -0.028 0.000 1.396 101 C CB 0.439 28.209 27.740 0.051 0.000 1.924 101 C HN 0.697 nan 8.230 nan 0.000 0.471 102 F N 4.198 124.157 119.950 0.014 0.000 2.593 102 F HA 0.099 4.621 4.527 -0.007 0.000 0.393 102 F C 1.541 177.378 175.800 0.061 0.000 1.037 102 F CA 0.831 58.857 58.000 0.043 0.000 1.195 102 F CB 0.560 39.584 39.000 0.040 0.000 1.034 102 F HN 0.841 nan 8.300 nan 0.000 0.552 103 E N 2.113 122.093 120.200 -0.366 0.000 2.108 103 E HA -0.285 4.061 4.350 -0.006 0.000 0.203 103 E C 1.865 178.414 176.600 -0.086 0.000 1.022 103 E CA 2.557 58.828 56.400 -0.215 0.000 0.823 103 E CB -0.075 29.453 29.700 -0.288 0.000 0.744 103 E HN 0.810 nan 8.360 nan 0.000 0.456 104 T N 0.026 114.545 114.554 -0.057 0.000 2.821 104 T HA -0.111 4.235 4.350 -0.006 0.000 0.267 104 T C 1.959 176.715 174.700 0.093 0.000 1.046 104 T CA 1.367 63.515 62.100 0.080 0.000 1.139 104 T CB -0.035 68.956 68.868 0.205 0.000 0.871 104 T HN 0.231 nan 8.240 nan 0.000 0.454 105 V N -0.719 119.293 119.914 0.163 0.000 3.647 105 V HA 0.596 4.713 4.120 -0.006 0.000 0.279 105 V C 2.321 178.403 176.094 -0.020 0.000 1.314 105 V CA 0.386 62.686 62.300 0.000 0.000 1.125 105 V CB -0.907 30.991 31.823 0.126 0.000 0.907 105 V HN 0.345 nan 8.190 nan 0.000 0.434 106 A N 2.366 125.231 122.820 0.075 0.000 1.851 106 A HA -0.004 4.313 4.320 -0.006 0.000 0.216 106 A C 0.777 178.390 177.584 0.050 0.000 1.195 106 A CA 2.190 54.282 52.037 0.092 0.000 0.622 106 A CB -1.944 17.095 19.000 0.064 0.000 0.831 106 A HN 0.649 nan 8.150 nan 0.000 0.444 107 P HA -0.066 nan 4.420 nan 0.000 0.226 107 P C 1.386 178.670 177.300 -0.026 0.000 1.153 107 P CA 0.693 63.799 63.100 0.011 0.000 0.777 107 P CB -0.030 31.678 31.700 0.014 0.000 0.794 108 L N -1.553 119.590 121.223 -0.134 0.000 2.127 108 L HA 0.006 4.342 4.340 -0.006 0.000 0.203 108 L C 2.029 178.808 176.870 -0.152 0.000 1.080 108 L CA 1.941 56.623 54.840 -0.263 0.000 0.768 108 L CB -0.865 40.847 42.059 -0.579 0.000 0.924 108 L HN -0.181 nan 8.230 nan 0.000 0.444 109 Y N -2.067 118.272 120.300 0.065 0.000 2.559 109 Y HA 0.209 4.756 4.550 -0.006 0.000 0.279 109 Y C 2.174 178.149 175.900 0.124 0.000 1.117 109 Y CA -0.153 57.992 58.100 0.076 0.000 1.263 109 Y CB -0.482 38.013 38.460 0.058 0.000 1.230 109 Y HN -0.087 nan 8.280 nan 0.000 0.528 110 L N 0.479 121.884 121.223 0.303 0.000 2.017 110 L HA -0.147 4.190 4.340 -0.006 0.000 0.208 110 L C -0.515 176.496 176.870 0.235 0.000 1.073 110 L CA 1.669 56.677 54.840 0.279 0.000 0.745 110 L CB -1.475 40.712 42.059 0.214 0.000 0.894 110 L HN 0.160 nan 8.230 nan 0.000 0.432 111 P HA -0.142 nan 4.420 nan 0.000 0.215 111 P C 1.528 178.938 177.300 0.184 0.000 1.153 111 P CA 1.707 64.900 63.100 0.155 0.000 0.853 111 P CB -0.200 31.570 31.700 0.116 0.000 0.788 112 G N -0.240 108.676 108.800 0.194 0.000 2.421 112 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.216 112 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.216 112 G C 1.515 176.579 174.900 0.273 0.000 1.171 112 G CA 0.613 45.837 45.100 0.207 0.000 0.775 112 G HN 0.215 nan 8.290 nan 0.000 0.543 113 L N -0.003 121.407 121.223 0.311 0.000 2.017 113 L HA -0.033 4.304 4.340 -0.006 0.000 0.208 113 L C 2.877 180.093 176.870 0.575 0.000 1.073 113 L CA 0.774 55.877 54.840 0.439 0.000 0.745 113 L CB -0.343 41.935 42.059 0.365 0.000 0.894 113 L HN 0.197 nan 8.230 nan 0.000 0.432 114 I N -0.314 120.517 120.570 0.436 0.000 2.179 114 I HA -0.303 3.864 4.170 -0.006 0.000 0.242 114 I C 2.810 179.102 176.117 0.292 0.000 1.088 114 I CA 1.180 62.685 61.300 0.341 0.000 1.357 114 I CB -0.460 37.655 38.000 0.192 0.000 1.051 114 I HN 0.216 nan 8.210 nan 0.000 0.409 115 A N 0.913 123.878 122.820 0.242 0.000 1.865 115 A HA -0.179 4.137 4.320 -0.006 0.000 0.217 115 A C 2.434 180.133 177.584 0.192 0.000 1.191 115 A CA 2.163 54.309 52.037 0.182 0.000 0.623 115 A CB -1.536 17.559 19.000 0.157 0.000 0.826 115 A HN 0.469 nan 8.150 nan 0.000 0.444 116 G N -1.729 107.234 108.800 0.271 0.000 2.404 116 G HA2 -0.190 3.766 3.960 -0.006 0.000 0.215 116 G HA3 -0.190 3.766 3.960 -0.006 0.000 0.215 116 G C 1.483 176.464 174.900 0.135 0.000 1.174 116 G CA 1.073 46.337 45.100 0.274 0.000 0.780 116 G HN 0.438 nan 8.290 nan 0.000 0.537 117 F N 1.415 121.371 119.950 0.011 0.000 2.134 117 F HA -0.067 4.457 4.527 -0.005 0.000 0.299 117 F C 3.029 178.827 175.800 -0.002 0.000 1.097 117 F CA 1.770 59.668 58.000 -0.170 0.000 1.264 117 F CB -0.256 38.799 39.000 0.092 0.000 1.001 117 F HN 0.102 nan 8.300 nan 0.000 0.479 118 R N 0.145 120.742 120.500 0.160 0.000 2.091 118 R HA -0.166 4.170 4.340 -0.006 0.000 0.238 118 R C 2.290 178.561 176.300 -0.048 0.000 1.136 118 R CA 1.973 58.114 56.100 0.068 0.000 0.959 118 R CB -1.131 29.223 30.300 0.089 0.000 0.856 118 R HN 0.497 nan 8.270 nan 0.000 0.437 119 Q N -0.264 119.506 119.800 -0.051 0.000 2.112 119 Q HA -0.071 4.265 4.340 -0.006 0.000 0.206 119 Q C 2.337 178.206 176.000 -0.218 0.000 0.987 119 Q CA 2.202 57.949 55.803 -0.094 0.000 0.858 119 Q CB -0.729 27.980 28.738 -0.049 0.000 0.905 119 Q HN 0.629 nan 8.270 nan 0.000 0.420 120 A N -0.693 121.915 122.820 -0.354 0.000 1.968 120 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 120 A C 0.215 177.204 177.584 -0.992 0.000 1.169 120 A CA 0.918 52.546 52.037 -0.681 0.000 0.638 120 A CB -0.045 18.476 19.000 -0.798 0.000 0.812 120 A HN 0.352 nan 8.150 nan 0.000 0.446 121 Y N -1.976 118.052 120.300 -0.454 0.000 2.513 121 Y HA 0.321 4.868 4.550 -0.005 0.000 0.341 121 Y C -2.164 173.625 175.900 -0.184 0.000 1.075 121 Y CA -1.840 56.053 58.100 -0.346 0.000 1.190 121 Y CB 0.865 39.020 38.460 -0.509 0.000 1.111 121 Y HN 0.120 nan 8.280 nan 0.000 0.644 122 P HA -0.174 nan 4.420 nan 0.000 0.219 122 P C 1.619 178.933 177.300 0.022 0.000 1.144 122 P CA 1.794 64.889 63.100 -0.009 0.000 0.806 122 P CB 0.312 31.994 31.700 -0.030 0.000 0.771 123 G N -1.413 107.411 108.800 0.040 0.000 2.712 123 G HA2 0.027 3.984 3.960 -0.006 0.000 0.212 123 G HA3 0.027 3.984 3.960 -0.006 0.000 0.212 123 G C 0.266 175.193 174.900 0.046 0.000 1.142 123 G CA 0.066 45.190 45.100 0.039 0.000 0.789 123 G HN 0.176 nan 8.290 nan 0.000 0.535 124 V N 1.136 121.097 119.914 0.078 0.000 2.383 124 V HA 0.611 4.728 4.120 -0.006 0.000 0.275 124 V C 0.124 176.250 176.094 0.054 0.000 1.036 124 V CA -0.480 61.868 62.300 0.081 0.000 0.889 124 V CB 0.780 32.721 31.823 0.197 0.000 0.985 124 V HN 0.421 nan 8.190 nan 0.000 0.459 125 E N 5.535 125.737 120.200 0.003 0.000 2.197 125 E HA 0.699 5.046 4.350 -0.006 0.000 0.281 125 E C -0.656 175.900 176.600 -0.074 0.000 0.995 125 E CA -0.546 55.843 56.400 -0.018 0.000 0.808 125 E CB 1.491 31.182 29.700 -0.015 0.000 1.093 125 E HN 0.711 nan 8.360 nan 0.000 0.394 126 I N 2.031 122.542 120.570 -0.097 0.000 2.382 126 I HA 0.564 4.730 4.170 -0.006 0.000 0.285 126 I C 0.771 176.824 176.117 -0.106 0.000 1.007 126 I CA -0.947 60.240 61.300 -0.189 0.000 1.142 126 I CB 1.457 39.253 38.000 -0.340 0.000 1.289 126 I HN 0.735 nan 8.210 nan 0.000 0.453 127 R N 7.602 128.054 120.500 -0.080 0.000 2.221 127 R HA 0.725 5.062 4.340 -0.006 0.000 0.327 127 R C -0.636 175.655 176.300 -0.016 0.000 1.033 127 R CA -0.363 55.722 56.100 -0.024 0.000 0.887 127 R CB 0.481 30.782 30.300 0.003 0.000 1.057 127 R HN 0.788 nan 8.270 nan 0.000 0.455 128 I N -1.572 118.996 120.570 -0.003 0.000 2.648 128 I HA 0.915 5.082 4.170 -0.006 0.000 0.304 128 I C -0.165 175.973 176.117 0.036 0.000 1.009 128 I CA -1.524 59.768 61.300 -0.012 0.000 1.114 128 I CB 2.489 40.482 38.000 -0.012 0.000 1.293 128 I HN 0.521 nan 8.210 nan 0.000 0.449 129 R N 3.522 124.029 120.500 0.011 0.000 2.512 129 R HA 0.267 4.603 4.340 -0.006 0.000 0.291 129 R C -1.632 174.657 176.300 -0.019 0.000 1.097 129 R CA -0.562 55.576 56.100 0.063 0.000 0.940 129 R CB 0.884 31.343 30.300 0.266 0.000 1.198 129 R HN 0.890 nan 8.270 nan 0.000 0.429 130 D N 2.151 122.555 120.400 0.007 0.000 2.382 130 D HA 0.499 5.136 4.640 -0.006 0.000 0.245 130 D C -0.081 176.213 176.300 -0.010 0.000 1.120 130 D CA -0.166 53.826 54.000 -0.012 0.000 0.890 130 D CB 1.627 42.426 40.800 -0.002 0.000 1.201 130 D HN 0.574 nan 8.370 nan 0.000 0.433 131 G N -0.619 108.152 108.800 -0.047 0.000 2.646 131 G HA2 0.557 4.514 3.960 -0.006 0.000 0.291 131 G HA3 0.557 4.514 3.960 -0.006 0.000 0.291 131 G C -1.241 173.589 174.900 -0.116 0.000 1.445 131 G CA -0.393 44.689 45.100 -0.030 0.000 0.814 131 G HN 0.707 nan 8.290 nan 0.000 0.495 132 E N -0.220 119.934 120.200 -0.077 0.000 2.301 132 E HA 0.462 4.809 4.350 -0.006 0.000 0.275 132 E C 1.208 177.851 176.600 0.071 0.000 1.030 132 E CA -0.036 56.306 56.400 -0.098 0.000 0.852 132 E CB 1.162 30.827 29.700 -0.058 0.000 1.060 132 E HN 0.797 nan 8.360 nan 0.000 0.401 133 Q N 0.371 120.295 119.800 0.207 0.000 2.124 133 Q HA -0.340 3.997 4.340 -0.006 0.000 0.215 133 Q C 2.199 178.311 176.000 0.186 0.000 1.015 133 Q CA 3.153 59.135 55.803 0.298 0.000 0.890 133 Q CB -0.025 28.933 28.738 0.367 0.000 0.966 133 Q HN 0.802 nan 8.270 nan 0.000 0.412 134 Q N 0.150 120.035 119.800 0.141 0.000 2.061 134 Q HA -0.253 4.083 4.340 -0.006 0.000 0.204 134 Q C 1.962 178.028 176.000 0.109 0.000 0.984 134 Q CA 2.212 58.079 55.803 0.108 0.000 0.846 134 Q CB -0.260 28.524 28.738 0.078 0.000 0.902 134 Q HN 0.664 nan 8.270 nan 0.000 0.421 135 E N -0.283 119.984 120.200 0.112 0.000 2.110 135 E HA -0.148 4.198 4.350 -0.006 0.000 0.193 135 E C 2.300 179.034 176.600 0.224 0.000 0.988 135 E CA 0.917 57.395 56.400 0.132 0.000 0.804 135 E CB -0.017 29.753 29.700 0.117 0.000 0.745 135 E HN 0.377 nan 8.360 nan 0.000 0.458 136 L N 0.005 121.369 121.223 0.234 0.000 2.027 136 L HA -0.151 4.185 4.340 -0.006 0.000 0.206 136 L C 2.529 179.553 176.870 0.257 0.000 1.074 136 L CA 0.623 55.635 54.840 0.287 0.000 0.745 136 L CB -0.496 41.647 42.059 0.139 0.000 0.898 136 L HN 0.076 nan 8.230 nan 0.000 0.433 137 V N -0.151 119.867 119.914 0.173 0.000 2.287 137 V HA -0.352 3.765 4.120 -0.006 0.000 0.248 137 V C 2.547 178.712 176.094 0.117 0.000 1.053 137 V CA 1.993 64.371 62.300 0.130 0.000 1.027 137 V CB -0.655 31.227 31.823 0.097 0.000 0.646 137 V HN 0.534 nan 8.190 nan 0.000 0.447 138 Q N 0.074 119.936 119.800 0.103 0.000 2.096 138 Q HA -0.211 4.126 4.340 -0.006 0.000 0.204 138 Q C 2.274 178.300 176.000 0.045 0.000 0.982 138 Q CA 2.147 57.986 55.803 0.060 0.000 0.850 138 Q CB -0.507 28.256 28.738 0.041 0.000 0.901 138 Q HN 0.685 nan 8.270 nan 0.000 0.422 139 G N 0.847 109.699 108.800 0.086 0.000 2.422 139 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.218 139 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.218 139 G C 1.417 176.355 174.900 0.063 0.000 1.146 139 G CA 0.646 45.720 45.100 -0.043 0.000 0.769 139 G HN 0.294 nan 8.290 nan 0.000 0.547 140 L N 0.249 121.593 121.223 0.201 0.000 2.027 140 L HA -0.074 4.262 4.340 -0.006 0.000 0.206 140 L C 3.218 180.143 176.870 0.091 0.000 1.074 140 L CA 1.587 56.528 54.840 0.169 0.000 0.745 140 L CB -0.767 41.391 42.059 0.164 0.000 0.898 140 L HN 0.167 nan 8.230 nan 0.000 0.433 141 T N -0.784 113.809 114.554 0.066 0.000 2.746 141 T HA -0.176 4.170 4.350 -0.006 0.000 0.267 141 T C 2.051 176.761 174.700 0.017 0.000 1.039 141 T CA 1.732 63.855 62.100 0.039 0.000 1.142 141 T CB -0.237 68.649 68.868 0.031 0.000 0.866 141 T HN 0.514 nan 8.240 nan 0.000 0.444 142 S N 0.353 116.050 115.700 -0.005 0.000 2.453 142 S HA 0.225 4.691 4.470 -0.006 0.000 0.231 142 S C 1.971 176.549 174.600 -0.037 0.000 1.005 142 S CA 1.050 59.232 58.200 -0.031 0.000 0.949 142 S CB -0.420 62.743 63.200 -0.063 0.000 0.774 142 S HN 0.789 nan 8.310 nan 0.000 0.510 143 G N 1.512 110.296 108.800 -0.026 0.000 2.175 143 G HA2 -0.304 3.653 3.960 -0.006 0.000 0.244 143 G HA3 -0.304 3.653 3.960 -0.006 0.000 0.244 143 G C 0.898 175.751 174.900 -0.079 0.000 0.982 143 G CA 0.374 45.462 45.100 -0.020 0.000 0.641 143 G HN 0.454 nan 8.290 nan 0.000 0.527 144 R N -0.761 119.623 120.500 -0.195 0.000 2.119 144 R HA -0.072 4.265 4.340 -0.006 0.000 0.246 144 R C 0.270 176.339 176.300 -0.385 0.000 1.146 144 R CA 1.551 57.409 56.100 -0.403 0.000 0.962 144 R CB -0.228 29.607 30.300 -0.775 0.000 0.863 144 R HN 0.386 nan 8.270 nan 0.000 0.442 145 F N -0.231 119.719 119.950 0.000 0.000 2.495 145 F HA 0.227 4.749 4.527 -0.007 0.000 0.327 145 F C 0.998 176.804 175.800 0.009 0.000 1.103 145 F CA -1.371 56.625 58.000 -0.006 0.000 0.949 145 F CB 1.563 40.562 39.000 -0.001 0.000 1.142 145 F HN -0.179 nan 8.300 nan 0.000 0.457 146 D N 1.644 122.161 120.400 0.196 0.000 2.162 146 D HA 0.023 4.659 4.640 -0.006 0.000 0.203 146 D C 0.221 176.607 176.300 0.144 0.000 0.967 146 D CA 1.537 55.603 54.000 0.110 0.000 0.840 146 D CB 0.290 41.106 40.800 0.028 0.000 0.972 146 D HN 0.267 nan 8.370 nan 0.000 0.482 147 L N -2.806 118.485 121.223 0.114 0.000 2.479 147 L HA 0.826 5.163 4.340 -0.006 0.000 0.255 147 L C -1.289 175.562 176.870 -0.032 0.000 1.026 147 L CA -1.843 53.080 54.840 0.138 0.000 0.842 147 L CB 1.689 43.854 42.059 0.176 0.000 1.444 147 L HN -0.191 nan 8.230 nan 0.000 0.409 148 A N 0.376 123.201 122.820 0.007 0.000 2.475 148 A HA 0.860 5.177 4.320 -0.006 0.000 0.301 148 A C -1.660 175.979 177.584 0.092 0.000 1.059 148 A CA -0.296 51.661 52.037 -0.134 0.000 0.710 148 A CB 1.153 20.097 19.000 -0.094 0.000 1.288 148 A HN 0.490 nan 8.150 nan 0.000 0.408 149 F N 2.617 122.539 119.950 -0.047 0.000 2.371 149 F HA 0.581 5.104 4.527 -0.007 0.000 0.363 149 F C 0.089 175.822 175.800 -0.112 0.000 1.122 149 F CA -1.039 56.918 58.000 -0.072 0.000 1.129 149 F CB 0.729 39.698 39.000 -0.051 0.000 1.173 149 F HN 0.539 nan 8.300 nan 0.000 0.489 150 L N 1.081 122.298 121.223 -0.012 0.000 2.656 150 L HA 0.691 5.027 4.340 -0.006 0.000 0.252 150 L C -1.952 174.671 176.870 -0.411 0.000 1.129 150 L CA -1.829 52.912 54.840 -0.166 0.000 0.962 150 L CB 0.675 42.765 42.059 0.052 0.000 1.565 150 L HN 0.152 nan 8.230 nan 0.000 0.389 151 Y N -0.452 119.767 120.300 -0.134 0.000 2.420 151 Y HA 0.520 5.066 4.550 -0.007 0.000 0.334 151 Y C 0.144 176.014 175.900 -0.051 0.000 1.094 151 Y CA -0.389 57.620 58.100 -0.152 0.000 1.126 151 Y CB 1.539 39.839 38.460 -0.268 0.000 1.217 151 Y HN 0.514 nan 8.280 nan 0.000 0.462 152 E N 3.262 123.542 120.200 0.133 0.000 1.802 152 E HA 0.011 4.357 4.350 -0.006 0.000 0.265 152 E C -0.880 175.790 176.600 0.117 0.000 1.168 152 E CA 0.099 56.541 56.400 0.069 0.000 1.033 152 E CB -0.218 29.491 29.700 0.015 0.000 1.095 152 E HN 0.452 nan 8.360 nan 0.000 0.436 153 H N 2.747 121.825 119.070 0.013 0.000 3.096 153 H HA 0.047 4.602 4.556 -0.002 0.000 0.335 153 H C -0.508 174.823 175.328 0.005 0.000 0.990 153 H CA -0.324 55.721 56.048 -0.004 0.000 1.393 153 H CB 0.807 30.557 29.762 -0.019 0.000 1.742 153 H HN 0.329 nan 8.280 nan 0.000 0.501 154 D N 2.950 123.123 120.400 -0.378 0.000 3.077 154 D HA -0.203 4.433 4.640 -0.006 0.000 0.217 154 D C 0.328 176.580 176.300 -0.079 0.000 1.162 154 D CA 0.788 54.655 54.000 -0.221 0.000 0.943 154 D CB -0.802 39.903 40.800 -0.159 0.000 1.122 154 D HN 0.502 nan 8.370 nan 0.000 0.413 155 L N 1.146 122.337 121.223 -0.053 0.000 2.456 155 L HA 0.122 4.459 4.340 -0.006 0.000 0.272 155 L C 1.196 178.039 176.870 -0.044 0.000 1.189 155 L CA 0.065 54.887 54.840 -0.030 0.000 0.846 155 L CB 0.409 42.449 42.059 -0.031 0.000 1.111 155 L HN 0.037 nan 8.230 nan 0.000 0.475 156 D N -0.423 119.957 120.400 -0.033 0.000 2.437 156 D HA 0.167 4.804 4.640 -0.006 0.000 0.259 156 D C 0.891 177.166 176.300 -0.040 0.000 1.118 156 D CA -0.415 53.564 54.000 -0.034 0.000 1.017 156 D CB 0.904 41.691 40.800 -0.021 0.000 1.120 156 D HN 0.462 nan 8.370 nan 0.000 0.541 157 S N -1.408 114.270 115.700 -0.036 0.000 2.507 157 S HA -0.188 4.278 4.470 -0.006 0.000 0.235 157 S C 1.805 176.383 174.600 -0.036 0.000 0.988 157 S CA 1.092 59.269 58.200 -0.039 0.000 0.944 157 S CB -1.322 61.860 63.200 -0.029 0.000 0.762 157 S HN 0.698 nan 8.310 nan 0.000 0.526 158 T N 0.288 114.826 114.554 -0.026 0.000 2.867 158 T HA 0.134 4.481 4.350 -0.006 0.000 0.268 158 T C 0.825 175.505 174.700 -0.033 0.000 1.057 158 T CA 0.253 62.344 62.100 -0.016 0.000 1.136 158 T CB -0.619 68.249 68.868 -0.000 0.000 0.874 158 T HN 0.294 nan 8.240 nan 0.000 0.466 159 I N 2.422 122.958 120.570 -0.057 0.000 2.395 159 I HA 0.485 4.652 4.170 -0.006 0.000 0.289 159 I C 0.178 176.173 176.117 -0.202 0.000 1.023 159 I CA -1.171 60.063 61.300 -0.109 0.000 1.350 159 I CB 0.885 38.835 38.000 -0.083 0.000 1.409 159 I HN 0.421 nan 8.210 nan 0.000 0.507 160 E N 4.609 124.579 120.200 -0.382 0.000 2.179 160 E HA 0.589 4.936 4.350 -0.006 0.000 0.275 160 E C -0.707 175.390 176.600 -0.838 0.000 0.945 160 E CA -0.517 55.550 56.400 -0.555 0.000 0.792 160 E CB 1.442 30.765 29.700 -0.630 0.000 1.125 160 E HN 0.743 nan 8.360 nan 0.000 0.397 161 T N 0.989 115.190 114.554 -0.588 0.000 2.906 161 T HA 0.618 4.964 4.350 -0.006 0.000 0.295 161 T C -0.456 174.038 174.700 -0.343 0.000 1.075 161 T CA -0.889 60.910 62.100 -0.502 0.000 1.005 161 T CB 1.588 70.305 68.868 -0.252 0.000 1.136 161 T HN 0.502 nan 8.240 nan 0.000 0.498 162 E N 1.277 121.358 120.200 -0.199 0.000 2.367 162 E HA 0.493 4.840 4.350 -0.006 0.000 0.273 162 E C -2.842 173.730 176.600 -0.047 0.000 0.903 162 E CA -2.585 53.788 56.400 -0.044 0.000 0.764 162 E CB 2.674 32.446 29.700 0.121 0.000 1.252 162 E HN 0.527 nan 8.360 nan 0.000 0.446 163 P HA 0.126 nan 4.420 nan 0.000 0.275 163 P C -0.983 176.248 177.300 -0.114 0.000 1.227 163 P CA -0.396 62.655 63.100 -0.081 0.000 0.781 163 P CB 0.910 32.571 31.700 -0.066 0.000 0.906 167 P HA 0.098 nan 4.420 nan 0.000 0.264 167 P C -0.485 176.820 177.300 0.007 0.000 1.179 167 P CA 0.414 63.512 63.100 -0.004 0.000 0.763 167 P CB 0.313 32.007 31.700 -0.010 0.000 0.806 168 Q N 2.233 122.048 119.800 0.024 0.000 2.309 168 Q HA 0.389 4.726 4.340 -0.006 0.000 0.264 168 Q C -0.024 176.003 176.000 0.045 0.000 1.008 168 Q CA -0.603 55.227 55.803 0.045 0.000 0.853 168 Q CB 2.128 30.915 28.738 0.082 0.000 1.314 168 Q HN 0.367 nan 8.270 nan 0.000 0.448 169 R N 2.579 123.111 120.500 0.054 0.000 2.221 169 R HA 0.343 4.679 4.340 -0.006 0.000 0.327 169 R C -1.971 174.394 176.300 0.108 0.000 1.033 169 R CA -1.420 54.714 56.100 0.057 0.000 0.887 169 R CB 0.622 30.947 30.300 0.041 0.000 1.057 169 R HN 0.387 nan 8.270 nan 0.000 0.455 170 P HA 0.032 nan 4.420 nan 0.000 0.272 170 P C -1.171 176.215 177.300 0.144 0.000 1.230 170 P CA 0.015 63.207 63.100 0.153 0.000 0.788 170 P CB 0.814 32.601 31.700 0.146 0.000 0.949 171 H N -0.791 118.292 119.070 0.021 0.000 2.797 171 H HA 0.698 5.251 4.556 -0.006 0.000 0.372 171 H C -1.172 174.150 175.328 -0.011 0.000 1.168 171 H CA -1.307 54.740 56.048 -0.000 0.000 1.163 171 H CB 1.202 30.970 29.762 0.011 0.000 1.778 171 H HN 0.502 nan 8.280 nan 0.000 0.551 172 A N 1.959 124.765 122.820 -0.024 0.000 2.363 172 A HA 0.424 4.740 4.320 -0.006 0.000 0.270 172 A C -0.618 176.964 177.584 -0.003 0.000 1.121 172 A CA -0.644 51.365 52.037 -0.047 0.000 0.800 172 A CB 0.248 19.232 19.000 -0.027 0.000 1.052 172 A HN 0.513 nan 8.150 nan 0.000 0.493 173 L N 2.751 123.958 121.223 -0.027 0.000 2.296 173 L HA 0.719 5.055 4.340 -0.006 0.000 0.286 173 L C -0.838 176.063 176.870 0.052 0.000 1.023 173 L CA 0.004 54.863 54.840 0.032 0.000 0.812 173 L CB 0.931 42.977 42.059 -0.023 0.000 1.223 173 L HN 0.643 nan 8.230 nan 0.000 0.421 174 L N 6.530 127.777 121.223 0.040 0.000 2.445 174 L HA 0.601 4.938 4.340 -0.006 0.000 0.262 174 L C -2.334 174.559 176.870 0.039 0.000 0.974 174 L CA -1.808 53.023 54.840 -0.015 0.000 0.822 174 L CB 2.618 44.617 42.059 -0.101 0.000 1.339 174 L HN 0.470 nan 8.230 nan 0.000 0.409 175 P HA 0.017 nan 4.420 nan 0.000 0.269 175 P C 0.232 177.588 177.300 0.093 0.000 1.215 175 P CA -0.004 63.144 63.100 0.080 0.000 0.780 175 P CB 0.966 32.717 31.700 0.086 0.000 0.898 176 E N 1.957 122.196 120.200 0.065 0.000 2.169 176 E HA -0.200 4.147 4.350 -0.006 0.000 0.202 176 E C 1.733 178.367 176.600 0.057 0.000 1.016 176 E CA 1.905 58.339 56.400 0.057 0.000 0.817 176 E CB -0.525 29.198 29.700 0.038 0.000 0.736 176 E HN 0.720 nan 8.360 nan 0.000 0.462 177 G N -0.699 108.130 108.800 0.050 0.000 3.337 177 G HA2 -0.063 3.894 3.960 -0.006 0.000 0.246 177 G HA3 -0.063 3.894 3.960 -0.006 0.000 0.246 177 G C 0.223 175.130 174.900 0.012 0.000 1.131 177 G CA -0.396 44.715 45.100 0.019 0.000 0.773 177 G HN 0.198 nan 8.290 nan 0.000 0.544 178 H N 0.858 119.904 119.070 -0.040 0.000 2.871 178 H HA 0.085 4.637 4.556 -0.006 0.000 0.355 178 H C 1.859 177.099 175.328 -0.145 0.000 1.092 178 H CA 0.191 56.191 56.048 -0.079 0.000 1.420 178 H CB 0.912 30.662 29.762 -0.021 0.000 1.400 178 H HN 0.212 nan 8.280 nan 0.000 0.604 179 R N 2.853 123.038 120.500 -0.525 0.000 2.159 179 R HA -0.219 4.117 4.340 -0.006 0.000 0.252 179 R C 0.926 177.029 176.300 -0.328 0.000 1.144 179 R CA 2.475 58.244 56.100 -0.552 0.000 0.961 179 R CB -0.180 29.519 30.300 -1.001 0.000 0.877 179 R HN 0.484 nan 8.270 nan 0.000 0.444 180 F N -0.389 119.758 119.950 0.328 0.000 2.641 180 F HA 0.422 4.945 4.527 -0.006 0.000 0.302 180 F C 1.692 177.561 175.800 0.115 0.000 1.098 180 F CA -0.029 58.072 58.000 0.167 0.000 1.318 180 F CB 0.016 39.084 39.000 0.113 0.000 1.035 180 F HN 0.089 nan 8.300 nan 0.000 0.551 181 A N 0.528 123.491 122.820 0.237 0.000 2.019 181 A HA 0.026 4.343 4.320 -0.006 0.000 0.219 181 A C 2.406 180.058 177.584 0.113 0.000 1.164 181 A CA 1.699 53.827 52.037 0.152 0.000 0.644 181 A CB -1.046 18.032 19.000 0.129 0.000 0.805 181 A HN 0.432 nan 8.150 nan 0.000 0.449 182 G N -1.485 107.379 108.800 0.107 0.000 3.126 182 G HA2 0.288 4.245 3.960 -0.006 0.000 0.224 182 G HA3 0.288 4.245 3.960 -0.006 0.000 0.224 182 G C 0.577 175.524 174.900 0.080 0.000 1.142 182 G CA -0.254 44.893 45.100 0.077 0.000 0.759 182 G HN 0.564 nan 8.290 nan 0.000 0.550 183 Q N -0.528 119.338 119.800 0.109 0.000 2.417 183 Q HA 0.498 4.834 4.340 -0.006 0.000 0.241 183 Q C 1.511 177.545 176.000 0.057 0.000 1.008 183 Q CA -0.006 55.850 55.803 0.089 0.000 0.901 183 Q CB 1.378 30.184 28.738 0.114 0.000 1.259 183 Q HN 0.139 nan 8.270 nan 0.000 0.489 184 A N 2.160 125.001 122.820 0.036 0.000 1.897 184 A HA -0.093 4.224 4.320 -0.006 0.000 0.215 184 A C 0.325 177.917 177.584 0.014 0.000 1.181 184 A CA 1.166 53.217 52.037 0.022 0.000 0.620 184 A CB 0.183 19.192 19.000 0.014 0.000 0.821 184 A HN 0.731 nan 8.150 nan 0.000 0.443 185 Q N -2.019 117.782 119.800 0.001 0.000 2.484 185 Q HA 0.690 5.026 4.340 -0.006 0.000 0.285 185 Q C -1.353 174.616 176.000 -0.052 0.000 1.097 185 Q CA -0.784 55.006 55.803 -0.022 0.000 0.802 185 Q CB 2.528 31.245 28.738 -0.035 0.000 1.444 185 Q HN 0.140 nan 8.270 nan 0.000 0.429 186 V N 0.493 120.347 119.914 -0.101 0.000 2.876 186 V HA 0.695 4.811 4.120 -0.006 0.000 0.312 186 V C -1.063 174.883 176.094 -0.246 0.000 1.085 186 V CA -0.394 61.770 62.300 -0.226 0.000 0.945 186 V CB 2.270 33.951 31.823 -0.237 0.000 1.017 186 V HN 0.926 nan 8.190 nan 0.000 0.428 187 S N 5.752 121.260 115.700 -0.319 0.000 2.578 187 S HA 0.476 4.943 4.470 -0.006 0.000 0.283 187 S C 0.944 175.391 174.600 -0.255 0.000 1.195 187 S CA -0.613 57.446 58.200 -0.235 0.000 1.050 187 S CB 1.479 64.568 63.200 -0.185 0.000 1.012 187 S HN 0.741 nan 8.310 nan 0.000 0.511 188 L N 1.814 122.921 121.223 -0.193 0.000 2.042 188 L HA -0.092 4.244 4.340 -0.006 0.000 0.210 188 L C 3.008 179.854 176.870 -0.039 0.000 1.076 188 L CA 1.596 56.343 54.840 -0.155 0.000 0.749 188 L CB -0.500 41.433 42.059 -0.211 0.000 0.893 188 L HN 0.819 nan 8.230 nan 0.000 0.432 189 R N 0.181 120.653 120.500 -0.048 0.000 2.091 189 R HA -0.205 4.132 4.340 -0.006 0.000 0.238 189 R C 1.789 178.067 176.300 -0.038 0.000 1.136 189 R CA 2.101 58.195 56.100 -0.009 0.000 0.959 189 R CB -0.094 30.193 30.300 -0.021 0.000 0.856 189 R HN 0.345 nan 8.270 nan 0.000 0.437 190 D N 0.123 120.443 120.400 -0.133 0.000 2.091 190 D HA -0.121 4.516 4.640 -0.006 0.000 0.199 190 D C 1.911 178.153 176.300 -0.096 0.000 0.980 190 D CA 1.069 54.979 54.000 -0.150 0.000 0.831 190 D CB -0.218 40.308 40.800 -0.457 0.000 0.987 190 D HN 0.185 nan 8.370 nan 0.000 0.460 191 L N 0.365 121.430 121.223 -0.264 0.000 2.081 191 L HA -0.230 4.107 4.340 -0.006 0.000 0.212 191 L C 2.540 179.243 176.870 -0.278 0.000 1.080 191 L CA 0.896 55.483 54.840 -0.423 0.000 0.754 191 L CB -0.460 41.073 42.059 -0.876 0.000 0.893 191 L HN 0.263 nan 8.230 nan 0.000 0.433 192 C N 0.059 119.324 119.300 -0.058 0.000 2.437 192 C HA -0.050 4.407 4.460 -0.006 0.000 0.283 192 C C 2.262 177.290 174.990 0.063 0.000 1.424 192 C CA -0.100 58.947 59.018 0.049 0.000 1.782 192 C CB -0.878 26.920 27.740 0.097 0.000 1.833 192 C HN 0.377 nan 8.230 nan 0.000 0.532 193 L N 1.333 122.600 121.223 0.074 0.000 2.711 193 L HA 0.260 4.596 4.340 -0.006 0.000 0.242 193 L C 0.688 177.636 176.870 0.131 0.000 1.153 193 L CA 1.297 56.192 54.840 0.091 0.000 0.898 193 L CB -1.370 40.747 42.059 0.097 0.000 1.044 193 L HN 0.505 nan 8.230 nan 0.000 0.437 194 E N -1.901 118.415 120.200 0.194 0.000 2.429 194 E HA 0.411 4.758 4.350 -0.006 0.000 0.276 194 E C -2.393 174.388 176.600 0.301 0.000 0.953 194 E CA -1.968 54.588 56.400 0.259 0.000 0.787 194 E CB 1.728 31.643 29.700 0.358 0.000 1.307 194 E HN -0.184 nan 8.360 nan 0.000 0.458 198 L N 6.452 127.611 121.223 -0.107 0.000 2.282 198 L HA 0.586 4.922 4.340 -0.006 0.000 0.288 198 L C -0.575 176.258 176.870 -0.063 0.000 1.033 198 L CA -0.501 54.279 54.840 -0.099 0.000 0.807 198 L CB 1.474 43.492 42.059 -0.068 0.000 1.209 198 L HN 0.527 nan 8.230 nan 0.000 0.423 199 L N 5.015 126.227 121.223 -0.019 0.000 2.456 199 L HA 0.230 4.567 4.340 -0.006 0.000 0.277 199 L C -0.092 176.833 176.870 0.090 0.000 1.124 199 L CA 0.615 55.486 54.840 0.052 0.000 0.880 199 L CB -0.060 42.076 42.059 0.129 0.000 1.192 199 L HN 0.583 nan 8.230 nan 0.000 0.463 200 D N 4.905 125.307 120.400 0.003 0.000 2.563 200 D HA 0.242 4.878 4.640 -0.006 0.000 0.222 200 D C -1.274 175.028 176.300 0.003 0.000 1.145 200 D CA 0.195 54.185 54.000 -0.016 0.000 1.001 200 D CB 0.218 40.964 40.800 -0.089 0.000 1.049 200 D HN 0.297 nan 8.370 nan 0.000 0.515 201 V N 3.379 123.320 119.914 0.045 0.000 2.711 201 V HA 0.174 4.290 4.120 -0.006 0.000 0.304 201 V C -0.427 175.714 176.094 0.078 0.000 1.097 201 V CA -0.888 61.449 62.300 0.061 0.000 0.906 201 V CB 2.305 34.185 31.823 0.095 0.000 1.015 201 V HN 0.243 nan 8.190 nan 0.000 0.427 202 Q N 5.779 125.630 119.800 0.085 0.000 2.245 202 Q HA 0.441 4.778 4.340 -0.006 0.000 0.256 202 Q C -1.939 174.121 176.000 0.101 0.000 0.942 202 Q CA -1.765 54.048 55.803 0.017 0.000 0.896 202 Q CB 2.323 31.062 28.738 0.002 0.000 1.272 202 Q HN 0.477 nan 8.270 nan 0.000 0.442 203 P HA 0.073 nan 4.420 nan 0.000 0.262 203 P C 0.928 177.921 177.300 -0.512 0.000 1.304 203 P CA 0.437 63.256 63.100 -0.468 0.000 0.859 203 P CB 0.337 31.525 31.700 -0.852 0.000 1.310 204 S N 1.585 117.009 115.700 -0.460 0.000 2.359 204 S HA -0.240 4.227 4.470 -0.006 0.000 0.223 204 S C 2.250 176.428 174.600 -0.704 0.000 1.039 204 S CA 1.476 59.229 58.200 -0.745 0.000 1.042 204 S CB -0.995 61.976 63.200 -0.382 0.000 0.915 204 S HN 0.031 nan 8.310 nan 0.000 0.439 205 R N -0.031 120.339 120.500 -0.216 0.000 2.136 205 R HA -0.156 4.181 4.340 -0.006 0.000 0.242 205 R C 2.327 178.584 176.300 -0.073 0.000 1.131 205 R CA 2.418 58.504 56.100 -0.022 0.000 0.937 205 R CB -1.021 29.279 30.300 0.000 0.000 0.863 205 R HN 0.536 nan 8.270 nan 0.000 0.435 206 T N -0.399 114.067 114.554 -0.147 0.000 2.821 206 T HA -0.173 4.174 4.350 -0.006 0.000 0.267 206 T C 1.994 176.610 174.700 -0.139 0.000 1.046 206 T CA 1.777 63.812 62.100 -0.108 0.000 1.139 206 T CB -0.823 67.979 68.868 -0.110 0.000 0.871 206 T HN 0.545 nan 8.240 nan 0.000 0.454 207 Y N 1.318 121.436 120.300 -0.303 0.000 1.993 207 Y HA -0.211 4.335 4.550 -0.006 0.000 0.267 207 Y C 2.340 178.129 175.900 -0.185 0.000 1.155 207 Y CA 2.219 60.114 58.100 -0.342 0.000 1.105 207 Y CB -1.697 36.391 38.460 -0.619 0.000 0.960 207 Y HN 0.246 nan 8.280 nan 0.000 0.486 208 F N -0.293 119.626 119.950 -0.051 0.000 2.161 208 F HA -0.171 4.353 4.527 -0.004 0.000 0.300 208 F C 2.396 178.249 175.800 0.088 0.000 1.089 208 F CA 1.611 59.608 58.000 -0.006 0.000 1.282 208 F CB -1.118 37.899 39.000 0.028 0.000 1.010 208 F HN 0.111 nan 8.300 nan 0.000 0.485 209 V N -0.210 119.881 119.914 0.296 0.000 2.591 209 V HA -0.195 3.922 4.120 -0.006 0.000 0.249 209 V C 2.411 178.662 176.094 0.261 0.000 1.053 209 V CA 1.566 64.068 62.300 0.337 0.000 1.068 209 V CB -0.984 30.956 31.823 0.194 0.000 0.689 209 V HN 0.483 nan 8.190 nan 0.000 0.462 210 S N 0.900 116.672 115.700 0.120 0.000 2.368 210 S HA -0.203 4.263 4.470 -0.006 0.000 0.225 210 S C 1.979 176.613 174.600 0.056 0.000 1.030 210 S CA 1.583 59.825 58.200 0.069 0.000 0.999 210 S CB -0.804 62.401 63.200 0.009 0.000 0.844 210 S HN 0.505 nan 8.310 nan 0.000 0.459 211 L N -0.127 121.099 121.223 0.005 0.000 1.991 211 L HA -0.196 4.141 4.340 -0.006 0.000 0.221 211 L C 2.644 179.457 176.870 -0.096 0.000 1.079 211 L CA 2.118 56.899 54.840 -0.098 0.000 0.778 211 L CB -1.158 40.773 42.059 -0.213 0.000 0.893 211 L HN 0.234 nan 8.230 nan 0.000 0.437 212 F N 0.335 120.313 119.950 0.047 0.000 2.161 212 F HA -0.213 4.311 4.527 -0.007 0.000 0.300 212 F C 3.031 178.846 175.800 0.025 0.000 1.089 212 F CA 1.710 59.733 58.000 0.038 0.000 1.282 212 F CB -1.088 37.948 39.000 0.060 0.000 1.010 212 F HN 0.205 nan 8.300 nan 0.000 0.485 213 E N 0.619 120.946 120.200 0.211 0.000 2.072 213 E HA -0.192 4.154 4.350 -0.006 0.000 0.191 213 E C 1.893 178.537 176.600 0.073 0.000 0.985 213 E CA 1.391 57.865 56.400 0.122 0.000 0.801 213 E CB -1.215 28.541 29.700 0.092 0.000 0.750 213 E HN 0.512 nan 8.360 nan 0.000 0.452 214 E N 0.313 120.541 120.200 0.048 0.000 2.338 214 E HA 0.018 4.365 4.350 -0.006 0.000 0.197 214 E C 1.829 178.441 176.600 0.020 0.000 1.007 214 E CA 1.028 57.441 56.400 0.021 0.000 0.849 214 E CB -0.711 28.990 29.700 0.001 0.000 0.774 214 E HN 0.697 nan 8.360 nan 0.000 0.506 215 L N 0.178 121.422 121.223 0.034 0.000 2.653 215 L HA 0.466 4.802 4.340 -0.006 0.000 0.231 215 L C 1.712 178.612 176.870 0.051 0.000 1.153 215 L CA 0.093 54.953 54.840 0.034 0.000 0.933 215 L CB -0.412 41.666 42.059 0.032 0.000 1.175 215 L HN 0.475 nan 8.230 nan 0.000 0.473 216 G N 1.421 110.254 108.800 0.056 0.000 2.323 216 G HA2 -0.275 3.682 3.960 -0.006 0.000 0.292 216 G HA3 -0.275 3.682 3.960 -0.006 0.000 0.292 216 G C -0.179 174.762 174.900 0.068 0.000 1.040 216 G CA 0.202 45.334 45.100 0.053 0.000 0.942 216 G HN 0.295 nan 8.290 nan 0.000 0.506 217 L N -0.537 120.752 121.223 0.111 0.000 2.354 217 L HA 0.885 5.222 4.340 -0.006 0.000 0.269 217 L C 0.632 177.560 176.870 0.097 0.000 1.005 217 L CA -0.173 54.737 54.840 0.118 0.000 0.819 217 L CB 2.317 44.495 42.059 0.199 0.000 1.311 217 L HN 0.327 nan 8.230 nan 0.000 0.423 218 T N 1.973 116.532 114.554 0.008 0.000 2.786 218 T HA 0.697 5.044 4.350 -0.006 0.000 0.283 218 T C -2.291 172.304 174.700 -0.175 0.000 0.992 218 T CA -1.573 60.493 62.100 -0.055 0.000 0.954 218 T CB 0.953 69.806 68.868 -0.025 0.000 0.934 218 T HN 0.222 nan 8.240 nan 0.000 0.440 219 P HA 0.330 nan 4.420 nan 0.000 0.276 219 P C -0.831 176.353 177.300 -0.194 0.000 1.244 219 P CA -0.634 62.202 63.100 -0.440 0.000 0.801 219 P CB 0.811 32.026 31.700 -0.809 0.000 1.006 220 N N 1.515 120.145 118.700 -0.117 0.000 2.521 220 N HA 0.164 4.900 4.740 -0.006 0.000 0.236 220 N C -0.538 174.937 175.510 -0.059 0.000 1.067 220 N CA -0.301 52.717 53.050 -0.053 0.000 0.939 220 N CB -0.767 37.718 38.487 -0.002 0.000 1.201 220 N HN 0.266 nan 8.380 nan 0.000 0.511 221 I N 3.072 123.602 120.570 -0.068 0.000 2.294 221 I HA 0.140 4.306 4.170 -0.006 0.000 0.295 221 I C 1.301 177.400 176.117 -0.029 0.000 1.098 221 I CA -0.458 60.799 61.300 -0.071 0.000 1.277 221 I CB 0.767 38.722 38.000 -0.074 0.000 1.434 221 I HN 0.565 nan 8.210 nan 0.000 0.498 222 A N 6.905 129.722 122.820 -0.004 0.000 2.014 222 A HA 0.043 4.359 4.320 -0.006 0.000 0.218 222 A C 0.491 178.155 177.584 0.132 0.000 1.163 222 A CA 1.042 53.111 52.037 0.054 0.000 0.652 222 A CB 0.147 19.190 19.000 0.072 0.000 0.808 222 A HN 0.648 nan 8.150 nan 0.000 0.449 223 F N -1.013 118.878 119.950 -0.098 0.000 2.669 223 F HA 0.451 4.976 4.527 -0.005 0.000 0.315 223 F C -0.711 175.028 175.800 -0.102 0.000 1.109 223 F CA -0.294 57.642 58.000 -0.106 0.000 1.028 223 F CB 0.937 39.851 39.000 -0.143 0.000 1.287 223 F HN 0.024 nan 8.300 nan 0.000 0.452 224 S N 3.882 119.070 115.700 -0.853 0.000 2.542 224 S HA 0.883 5.349 4.470 -0.006 0.000 0.293 224 S C -1.185 172.846 174.600 -0.949 0.000 1.089 224 S CA -0.299 57.516 58.200 -0.642 0.000 0.961 224 S CB 1.903 64.907 63.200 -0.328 0.000 1.062 224 S HN 1.137 nan 8.310 nan 0.000 0.483 225 S N 1.766 117.188 115.700 -0.463 0.000 2.533 225 S HA 0.627 5.094 4.470 -0.006 0.000 0.271 225 S C -2.471 172.066 174.600 -0.104 0.000 1.143 225 S CA -1.405 56.634 58.200 -0.270 0.000 0.891 225 S CB 1.844 65.008 63.200 -0.060 0.000 1.105 225 S HN 0.589 nan 8.310 nan 0.000 0.468 226 P HA 0.041 nan 4.420 nan 0.000 0.226 226 P C 0.370 177.655 177.300 -0.024 0.000 1.153 226 P CA 0.392 63.467 63.100 -0.041 0.000 0.777 226 P CB -0.020 31.652 31.700 -0.047 0.000 0.794 227 S N -0.127 115.564 115.700 -0.015 0.000 2.430 227 S HA 0.233 4.699 4.470 -0.006 0.000 0.289 227 S C 1.183 175.774 174.600 -0.015 0.000 1.143 227 S CA -0.749 57.443 58.200 -0.015 0.000 1.067 227 S CB -0.327 62.867 63.200 -0.012 0.000 0.964 227 S HN -0.080 nan 8.310 nan 0.000 0.485 228 I N 3.625 124.184 120.570 -0.019 0.000 2.264 228 I HA -0.083 4.083 4.170 -0.006 0.000 0.248 228 I C 1.167 177.241 176.117 -0.072 0.000 1.111 228 I CA 1.170 62.458 61.300 -0.021 0.000 1.382 228 I CB -0.014 37.987 38.000 0.001 0.000 1.060 228 I HN 0.637 nan 8.210 nan 0.000 0.418 232 R N 1.461 121.936 120.500 -0.042 0.000 2.081 232 R HA 0.063 4.400 4.340 -0.006 0.000 0.235 232 R C 1.485 177.769 176.300 -0.026 0.000 1.131 232 R CA 1.360 57.440 56.100 -0.034 0.000 0.960 232 R CB -0.542 29.732 30.300 -0.043 0.000 0.856 232 R HN 0.584 nan 8.270 nan 0.000 0.436 236 G N 0.010 108.841 108.800 0.053 0.000 2.479 236 G HA2 -0.210 3.746 3.960 -0.006 0.000 0.220 236 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.220 236 G C 1.092 176.010 174.900 0.029 0.000 1.115 236 G CA 1.111 46.236 45.100 0.043 0.000 0.757 236 G HN 0.482 nan 8.290 nan 0.000 0.560 237 Q N -0.440 119.386 119.800 0.044 0.000 2.319 237 Q HA 0.199 4.536 4.340 -0.006 0.000 0.202 237 Q C 1.563 177.412 176.000 -0.251 0.000 0.896 237 Q CA 0.566 56.341 55.803 -0.046 0.000 0.942 237 Q CB 0.735 29.519 28.738 0.077 0.000 1.083 237 Q HN 0.535 nan 8.270 nan 0.000 0.510 238 G N 0.674 109.389 108.800 -0.141 0.000 2.132 238 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.234 238 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.234 238 G C 0.337 175.100 174.900 -0.229 0.000 0.989 238 G CA 0.015 45.014 45.100 -0.168 0.000 0.676 238 G HN 0.348 nan 8.290 nan 0.000 0.522 239 F N 0.899 120.842 119.950 -0.012 0.000 2.710 239 F HA 0.445 4.969 4.527 -0.006 0.000 0.298 239 F C 1.854 177.653 175.800 -0.000 0.000 1.137 239 F CA 1.515 59.500 58.000 -0.027 0.000 1.444 239 F CB 0.530 39.477 39.000 -0.088 0.000 1.111 239 F HN 0.658 nan 8.300 nan 0.000 0.580 240 G N -0.877 108.019 108.800 0.161 0.000 2.324 240 G HA2 0.315 4.272 3.960 -0.006 0.000 0.293 240 G HA3 0.315 4.272 3.960 -0.006 0.000 0.293 240 G C -1.614 173.353 174.900 0.113 0.000 1.297 240 G CA -0.908 44.268 45.100 0.127 0.000 0.853 240 G HN -0.006 nan 8.290 nan 0.000 0.535 241 F N -0.116 119.861 119.950 0.044 0.000 2.411 241 F HA 0.919 5.442 4.527 -0.006 0.000 0.324 241 F C 0.280 176.069 175.800 -0.018 0.000 1.086 241 F CA -0.714 57.274 58.000 -0.020 0.000 1.028 241 F CB 1.909 40.888 39.000 -0.036 0.000 1.284 241 F HN 0.728 nan 8.300 nan 0.000 0.501 242 S N 0.927 116.570 115.700 -0.094 0.000 2.661 242 S HA 0.782 5.249 4.470 -0.006 0.000 0.285 242 S C -1.872 172.681 174.600 -0.079 0.000 1.138 242 S CA -0.635 57.415 58.200 -0.250 0.000 0.855 242 S CB 1.336 64.397 63.200 -0.232 0.000 1.136 242 S HN 0.640 nan 8.310 nan 0.000 0.484 243 L N 2.787 123.815 121.223 -0.325 0.000 2.325 243 L HA 0.697 5.034 4.340 -0.006 0.000 0.281 243 L C -0.852 175.439 176.870 -0.965 0.000 1.004 243 L CA -0.035 54.508 54.840 -0.494 0.000 0.823 243 L CB 1.003 42.841 42.059 -0.368 0.000 1.236 243 L HN 0.658 nan 8.230 nan 0.000 0.415 244 L N 2.702 123.500 121.223 -0.709 0.000 2.322 244 L HA 0.634 4.971 4.340 -0.006 0.000 0.252 244 L C 0.339 177.171 176.870 -0.064 0.000 1.055 244 L CA -0.599 53.990 54.840 -0.418 0.000 0.849 244 L CB 2.317 44.201 42.059 -0.291 0.000 1.446 244 L HN 0.260 nan 8.230 nan 0.000 0.416 245 V N -1.771 118.289 119.914 0.243 0.000 3.350 245 V HA 0.139 4.255 4.120 -0.006 0.000 0.246 245 V C 0.727 176.995 176.094 0.290 0.000 1.363 245 V CA 0.442 62.935 62.300 0.321 0.000 1.162 245 V CB 1.265 33.244 31.823 0.260 0.000 0.947 245 V HN 0.801 nan 8.190 nan 0.000 0.454 246 T N 4.193 118.895 114.554 0.246 0.000 2.934 246 T HA 0.237 4.583 4.350 -0.006 0.000 0.306 246 T C -0.003 174.779 174.700 0.138 0.000 1.042 246 T CA 0.438 62.631 62.100 0.154 0.000 1.145 246 T CB -0.034 68.898 68.868 0.106 0.000 0.982 246 T HN 0.526 nan 8.240 nan 0.000 0.544 247 R N 3.552 124.069 120.500 0.028 0.000 2.363 247 R HA 0.311 4.647 4.340 -0.006 0.000 0.297 247 R C -2.658 173.578 176.300 -0.106 0.000 1.208 247 R CA -1.690 54.391 56.100 -0.031 0.000 1.121 247 R CB 0.684 30.947 30.300 -0.062 0.000 1.124 247 R HN 0.435 nan 8.270 nan 0.000 0.561 248 P HA 0.045 nan 4.420 nan 0.000 0.271 248 P C 0.126 177.377 177.300 -0.082 0.000 1.244 248 P CA -0.202 62.829 63.100 -0.116 0.000 0.793 248 P CB 0.695 32.384 31.700 -0.018 0.000 0.984 249 H N -2.364 116.721 119.070 0.024 0.000 2.544 249 H HA 0.137 4.690 4.556 -0.006 0.000 0.269 249 H C 0.603 175.948 175.328 0.029 0.000 0.970 249 H CA 0.094 56.157 56.048 0.025 0.000 1.219 249 H CB 0.434 30.213 29.762 0.029 0.000 1.421 249 H HN 0.218 nan 8.280 nan 0.000 0.555 250 S N 0.107 115.890 115.700 0.139 0.000 2.537 250 S HA 0.224 4.691 4.470 -0.006 0.000 0.275 250 S C 1.174 175.824 174.600 0.083 0.000 1.272 250 S CA 0.108 58.370 58.200 0.103 0.000 1.050 250 S CB 1.042 64.300 63.200 0.098 0.000 0.961 250 S HN 0.618 nan 8.310 nan 0.000 0.496 251 E N 1.879 122.122 120.200 0.072 0.000 2.489 251 E HA 0.122 4.468 4.350 -0.006 0.000 0.193 251 E C 0.516 177.155 176.600 0.064 0.000 1.057 251 E CA 0.221 56.659 56.400 0.063 0.000 0.866 251 E CB -0.624 29.108 29.700 0.054 0.000 0.916 251 E HN 0.725 nan 8.360 nan 0.000 0.500 252 C N 1.224 120.566 119.300 0.071 0.000 2.443 252 C HA 0.701 5.158 4.460 -0.006 0.000 0.369 252 C C 1.159 176.205 174.990 0.093 0.000 1.241 252 C CA -0.038 59.026 59.018 0.076 0.000 2.413 252 C CB 1.403 29.189 27.740 0.077 0.000 2.451 252 C HN 0.640 nan 8.230 nan 0.000 0.595 253 T N -0.669 113.942 114.554 0.096 0.000 2.936 253 T HA 0.327 4.674 4.350 -0.006 0.000 0.282 253 T C 0.792 175.621 174.700 0.216 0.000 1.003 253 T CA -0.296 61.872 62.100 0.113 0.000 1.005 253 T CB 0.450 69.354 68.868 0.060 0.000 1.097 253 T HN 0.540 nan 8.240 nan 0.000 0.532 254 Y N 1.513 121.827 120.300 0.023 0.000 2.151 254 Y HA -0.133 4.413 4.550 -0.006 0.000 0.284 254 Y C 2.501 178.411 175.900 0.018 0.000 1.166 254 Y CA 1.782 59.893 58.100 0.020 0.000 1.163 254 Y CB -0.746 37.725 38.460 0.017 0.000 0.974 254 Y HN 0.811 nan 8.280 nan 0.000 0.511 255 D N -2.311 118.200 120.400 0.186 0.000 2.347 255 D HA 0.036 4.673 4.640 -0.006 0.000 0.215 255 D C 1.732 178.077 176.300 0.075 0.000 0.976 255 D CA 1.147 55.209 54.000 0.105 0.000 0.884 255 D CB -0.035 40.815 40.800 0.082 0.000 0.915 255 D HN 0.411 nan 8.370 nan 0.000 0.526 256 G N 0.490 109.340 108.800 0.082 0.000 2.163 256 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.213 256 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.213 256 G C 0.164 175.094 174.900 0.050 0.000 0.991 256 G CA -0.347 44.789 45.100 0.060 0.000 0.653 256 G HN 0.211 nan 8.290 nan 0.000 0.518 257 K N 0.532 120.963 120.400 0.052 0.000 2.185 257 K HA 0.453 4.770 4.320 -0.006 0.000 0.271 257 K C 0.344 176.971 176.600 0.045 0.000 1.013 257 K CA -0.338 55.973 56.287 0.041 0.000 0.943 257 K CB 0.910 33.431 32.500 0.036 0.000 0.998 257 K HN 0.002 nan 8.250 nan 0.000 0.468 258 K N 1.086 121.510 120.400 0.040 0.000 2.098 258 K HA 0.438 4.754 4.320 -0.006 0.000 0.261 258 K C -0.358 176.270 176.600 0.046 0.000 0.987 258 K CA -0.800 55.514 56.287 0.044 0.000 0.916 258 K CB 1.488 34.011 32.500 0.039 0.000 1.039 258 K HN 0.239 nan 8.250 nan 0.000 0.455 259 V N 1.930 121.875 119.914 0.052 0.000 2.888 259 V HA 0.420 4.537 4.120 -0.006 0.000 0.309 259 V C -0.623 175.510 176.094 0.065 0.000 1.114 259 V CA -0.785 61.550 62.300 0.057 0.000 0.940 259 V CB 2.568 34.424 31.823 0.056 0.000 1.021 259 V HN 0.470 nan 8.190 nan 0.000 0.426 263 D N 2.604 123.035 120.400 0.052 0.000 2.382 263 D HA 0.432 5.068 4.640 -0.006 0.000 0.240 263 D C -0.028 176.271 176.300 -0.002 0.000 1.146 263 D CA 0.224 54.246 54.000 0.037 0.000 0.897 263 D CB 0.954 41.764 40.800 0.017 0.000 1.197 263 D HN 0.411 nan 8.370 nan 0.000 0.432 264 L N 1.515 122.728 121.223 -0.016 0.000 2.326 264 L HA 0.281 4.618 4.340 -0.006 0.000 0.278 264 L C 1.582 178.415 176.870 -0.061 0.000 1.092 264 L CA -0.647 54.154 54.840 -0.064 0.000 0.810 264 L CB 1.319 43.330 42.059 -0.081 0.000 1.153 264 L HN 0.446 nan 8.230 nan 0.000 0.439 265 A N 2.671 125.441 122.820 -0.083 0.000 1.883 265 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 265 A C 0.851 178.399 177.584 -0.060 0.000 1.186 265 A CA 1.097 53.093 52.037 -0.069 0.000 0.624 265 A CB -0.390 18.559 19.000 -0.085 0.000 0.822 265 A HN 0.760 nan 8.150 nan 0.000 0.444 266 E N 0.625 120.781 120.200 -0.073 0.000 2.373 266 E HA 0.327 4.673 4.350 -0.006 0.000 0.267 266 E C -2.419 174.150 176.600 -0.052 0.000 1.032 266 E CA -1.846 54.516 56.400 -0.064 0.000 0.889 266 E CB 0.219 29.871 29.700 -0.079 0.000 0.984 266 E HN 0.310 nan 8.360 nan 0.000 0.425 267 P HA 0.063 nan 4.420 nan 0.000 0.276 267 P C -0.971 176.308 177.300 -0.036 0.000 1.253 267 P CA -0.172 62.909 63.100 -0.032 0.000 0.766 267 P CB 0.525 32.210 31.700 -0.026 0.000 0.845 268 V N -0.316 119.579 119.914 -0.032 0.000 3.206 268 V HA 0.926 5.043 4.120 -0.006 0.000 0.305 268 V C -0.820 175.262 176.094 -0.021 0.000 1.257 268 V CA -1.010 61.270 62.300 -0.034 0.000 1.057 268 V CB 1.865 33.657 31.823 -0.050 0.000 1.075 268 V HN 0.618 nan 8.190 nan 0.000 0.443 269 S N 0.476 116.162 115.700 -0.024 0.000 2.560 269 S HA 0.738 5.204 4.470 -0.006 0.000 0.283 269 S C -0.566 174.013 174.600 -0.034 0.000 1.141 269 S CA 0.188 58.378 58.200 -0.017 0.000 0.902 269 S CB 1.689 64.880 63.200 -0.016 0.000 1.104 269 S HN 2.006 nan 8.310 nan 0.000 0.454 270 T N 1.048 115.581 114.554 -0.035 0.000 2.949 270 T HA 0.801 5.147 4.350 -0.006 0.000 0.287 270 T C 0.207 174.882 174.700 -0.042 0.000 1.034 270 T CA -0.645 61.408 62.100 -0.079 0.000 1.018 270 T CB 1.174 69.954 68.868 -0.146 0.000 1.135 270 T HN 0.876 nan 8.240 nan 0.000 0.532 271 S N -0.184 115.489 115.700 -0.045 0.000 2.632 271 S HA 0.659 5.126 4.470 -0.006 0.000 0.271 271 S C 0.684 175.340 174.600 0.094 0.000 1.260 271 S CA -0.771 57.438 58.200 0.015 0.000 1.010 271 S CB 0.705 63.919 63.200 0.023 0.000 0.965 271 S HN 1.163 nan 8.310 nan 0.000 0.534 272 G N 0.303 109.141 108.800 0.065 0.000 2.537 272 G HA2 0.476 4.432 3.960 -0.006 0.000 0.273 272 G HA3 0.476 4.432 3.960 -0.006 0.000 0.273 272 G C -0.222 174.671 174.900 -0.013 0.000 1.189 272 G CA -1.087 44.044 45.100 0.052 0.000 0.881 272 G HN 0.752 nan 8.290 nan 0.000 0.535 273 L N 0.415 121.529 121.223 -0.181 0.000 2.559 273 L HA 0.239 4.576 4.340 -0.006 0.000 0.282 273 L C 0.976 177.672 176.870 -0.289 0.000 1.232 273 L CA -0.076 54.502 54.840 -0.436 0.000 0.885 273 L CB 0.545 42.352 42.059 -0.419 0.000 1.131 273 L HN 0.584 nan 8.230 nan 0.000 0.498 274 A N 3.616 126.284 122.820 -0.253 0.000 2.340 274 A HA 0.758 5.075 4.320 -0.006 0.000 0.331 274 A C -0.153 177.389 177.584 -0.070 0.000 1.140 274 A CA -0.476 51.470 52.037 -0.150 0.000 0.801 274 A CB 1.409 20.346 19.000 -0.105 0.000 1.234 274 A HN 0.791 nan 8.150 nan 0.000 0.469 275 A N 0.741 123.562 122.820 0.001 0.000 2.354 275 A HA 0.693 5.010 4.320 -0.006 0.000 0.269 275 A C 0.282 177.958 177.584 0.154 0.000 1.109 275 A CA 0.304 52.501 52.037 0.266 0.000 0.800 275 A CB 0.257 19.492 19.000 0.392 0.000 1.045 275 A HN 2.338 nan 8.150 nan 0.000 0.489 276 A N 1.697 124.661 122.820 0.239 0.000 2.427 276 A HA 0.760 5.077 4.320 -0.006 0.000 0.298 276 A C -0.895 176.819 177.584 0.218 0.000 1.036 276 A CA -0.430 51.605 52.037 -0.003 0.000 0.701 276 A CB 0.545 19.542 19.000 -0.005 0.000 1.250 276 A HN 1.765 nan 8.150 nan 0.000 0.412 277 W N 1.222 122.554 121.300 0.053 0.000 3.039 277 W HA 0.753 5.412 4.660 -0.002 0.000 0.354 277 W C -1.623 174.922 176.519 0.043 0.000 1.206 277 W CA -1.177 56.198 57.345 0.050 0.000 1.134 277 W CB 0.753 30.241 29.460 0.046 0.000 1.493 277 W HN 0.529 nan 8.180 nan 0.000 0.591 278 L N 2.519 123.922 121.223 0.300 0.000 2.397 278 L HA 0.187 4.523 4.340 -0.006 0.000 0.271 278 L C 1.336 178.343 176.870 0.228 0.000 1.148 278 L CA -0.299 54.642 54.840 0.169 0.000 0.825 278 L CB 1.199 43.351 42.059 0.155 0.000 1.117 278 L HN 0.743 nan 8.230 nan 0.000 0.456 279 K N 1.754 122.211 120.400 0.096 0.000 2.057 279 K HA -0.134 4.182 4.320 -0.006 0.000 0.206 279 K C 1.992 178.676 176.600 0.140 0.000 1.050 279 K CA 1.162 57.517 56.287 0.113 0.000 0.935 279 K CB 0.078 32.600 32.500 0.036 0.000 0.715 279 K HN 0.459 nan 8.250 nan 0.000 0.439 280 R N 0.742 121.303 120.500 0.103 0.000 2.090 280 R HA 0.007 4.343 4.340 -0.006 0.000 0.228 280 R C 0.600 176.957 176.300 0.095 0.000 1.110 280 R CA 0.791 56.941 56.100 0.083 0.000 0.973 280 R CB 0.007 30.342 30.300 0.059 0.000 0.869 280 R HN 0.096 nan 8.270 nan 0.000 0.440 281 A N 0.220 123.111 122.820 0.119 0.000 2.296 281 A HA 0.297 4.614 4.320 -0.006 0.000 0.264 281 A C -0.234 177.443 177.584 0.155 0.000 1.097 281 A CA -0.386 51.718 52.037 0.112 0.000 0.811 281 A CB 1.212 20.282 19.000 0.118 0.000 1.072 281 A HN 0.308 nan 8.150 nan 0.000 0.495 282 Q N -1.527 118.320 119.800 0.079 0.000 3.232 282 Q HA 0.609 4.946 4.340 -0.006 0.000 0.348 282 Q C -1.080 174.800 176.000 -0.199 0.000 0.877 282 Q CA -0.673 55.149 55.803 0.032 0.000 0.835 282 Q CB 1.431 30.189 28.738 0.033 0.000 1.450 282 Q HN 0.676 nan 8.270 nan 0.000 0.471 283 L N 2.248 123.242 121.223 -0.382 0.000 2.275 283 L HA 0.493 4.830 4.340 -0.006 0.000 0.288 283 L C 0.847 177.586 176.870 -0.218 0.000 1.046 283 L CA -0.550 54.038 54.840 -0.420 0.000 0.805 283 L CB 1.603 43.248 42.059 -0.690 0.000 1.193 283 L HN 0.944 nan 8.230 nan 0.000 0.426 284 T N -0.637 113.824 114.554 -0.155 0.000 2.795 284 T HA 0.103 4.449 4.350 -0.006 0.000 0.314 284 T C 1.315 175.951 174.700 -0.107 0.000 1.069 284 T CA 0.182 62.221 62.100 -0.102 0.000 1.071 284 T CB 0.913 69.735 68.868 -0.077 0.000 0.988 284 T HN 0.714 nan 8.240 nan 0.000 0.543 285 K N 0.627 120.981 120.400 -0.076 0.000 2.147 285 K HA 0.045 4.362 4.320 -0.006 0.000 0.205 285 K C -0.293 176.265 176.600 -0.070 0.000 1.049 285 K CA 1.522 57.768 56.287 -0.068 0.000 0.936 285 K CB -2.207 30.264 32.500 -0.048 0.000 0.722 285 K HN 0.726 nan 8.250 nan 0.000 0.446 286 P HA 0.013 nan 4.420 nan 0.000 0.215 286 P C 1.696 178.967 177.300 -0.048 0.000 1.157 286 P CA 1.526 64.595 63.100 -0.051 0.000 0.856 286 P CB 0.006 31.681 31.700 -0.042 0.000 0.786 287 A N -0.074 122.693 122.820 -0.088 0.000 1.986 287 A HA -0.252 4.065 4.320 -0.006 0.000 0.220 287 A C 2.389 179.923 177.584 -0.084 0.000 1.171 287 A CA 1.698 53.681 52.037 -0.090 0.000 0.640 287 A CB -1.042 17.874 19.000 -0.141 0.000 0.811 287 A HN -0.054 nan 8.150 nan 0.000 0.451 288 R N -0.100 120.330 120.500 -0.117 0.000 2.073 288 R HA 0.073 4.409 4.340 -0.006 0.000 0.229 288 R C 1.977 178.268 176.300 -0.016 0.000 1.120 288 R CA 1.293 57.325 56.100 -0.113 0.000 0.967 288 R CB -1.057 29.175 30.300 -0.112 0.000 0.862 288 R HN 0.587 nan 8.270 nan 0.000 0.436 289 L N -0.495 120.740 121.223 0.020 0.000 2.046 289 L HA -0.174 4.163 4.340 -0.006 0.000 0.208 289 L C 2.282 179.301 176.870 0.249 0.000 1.077 289 L CA 1.302 56.212 54.840 0.117 0.000 0.747 289 L CB -0.530 41.528 42.059 -0.000 0.000 0.896 289 L HN 0.102 nan 8.230 nan 0.000 0.432 290 F N 0.196 120.065 119.950 -0.136 0.000 2.102 290 F HA -0.196 4.327 4.527 -0.007 0.000 0.298 290 F C 2.255 178.036 175.800 -0.031 0.000 1.105 290 F CA 1.472 59.212 58.000 -0.434 0.000 1.239 290 F CB -0.338 38.194 39.000 -0.780 0.000 0.991 290 F HN -0.258 nan 8.300 nan 0.000 0.474 291 V N 0.379 120.260 119.914 -0.056 0.000 2.307 291 V HA -0.285 3.831 4.120 -0.006 0.000 0.245 291 V C 2.106 178.155 176.094 -0.076 0.000 1.045 291 V CA 2.184 64.448 62.300 -0.060 0.000 1.024 291 V CB -0.725 31.122 31.823 0.041 0.000 0.651 291 V HN 0.242 nan 8.190 nan 0.000 0.449 292 D N -0.987 119.413 120.400 -0.001 0.000 2.144 292 D HA -0.206 4.430 4.640 -0.006 0.000 0.199 292 D C 1.904 178.232 176.300 0.046 0.000 0.984 292 D CA 1.560 55.575 54.000 0.025 0.000 0.834 292 D CB -0.326 40.512 40.800 0.064 0.000 0.955 292 D HN 0.600 nan 8.370 nan 0.000 0.465 293 Y N 1.132 121.433 120.300 0.001 0.000 2.145 293 Y HA -0.236 4.310 4.550 -0.006 0.000 0.286 293 Y C 2.316 178.173 175.900 -0.072 0.000 1.145 293 Y CA 1.173 59.309 58.100 0.060 0.000 1.148 293 Y CB -0.513 38.130 38.460 0.306 0.000 0.981 293 Y HN -0.014 nan 8.280 nan 0.000 0.507 294 C N 0.911 120.016 119.300 -0.324 0.000 2.422 294 C HA -0.110 4.347 4.460 -0.006 0.000 0.279 294 C C 2.814 177.547 174.990 -0.430 0.000 1.305 294 C CA 1.344 60.073 59.018 -0.482 0.000 1.757 294 C CB -1.366 26.051 27.740 -0.537 0.000 1.962 294 C HN 0.591 nan 8.230 nan 0.000 0.499 295 R N 1.390 121.697 120.500 -0.322 0.000 2.075 295 R HA -0.128 4.209 4.340 -0.006 0.000 0.232 295 R C 2.378 178.539 176.300 -0.232 0.000 1.126 295 R CA 2.001 57.942 56.100 -0.266 0.000 0.963 295 R CB -0.404 29.792 30.300 -0.174 0.000 0.858 295 R HN 0.514 nan 8.270 nan 0.000 0.435 296 E N 0.355 120.432 120.200 -0.206 0.000 2.031 296 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 296 E C 1.995 178.460 176.600 -0.224 0.000 0.994 296 E CA 1.657 57.954 56.400 -0.171 0.000 0.800 296 E CB -0.191 29.440 29.700 -0.115 0.000 0.752 296 E HN 0.478 nan 8.360 nan 0.000 0.447 297 Q N -0.107 119.478 119.800 -0.358 0.000 2.096 297 Q HA -0.019 4.317 4.340 -0.006 0.000 0.204 297 Q C 2.482 178.322 176.000 -0.267 0.000 0.982 297 Q CA 1.414 57.008 55.803 -0.347 0.000 0.850 297 Q CB -0.515 27.901 28.738 -0.536 0.000 0.901 297 Q HN 0.456 nan 8.270 nan 0.000 0.422 298 L N 0.082 121.112 121.223 -0.322 0.000 2.552 298 L HA 0.056 4.392 4.340 -0.006 0.000 0.227 298 L C 1.064 177.792 176.870 -0.237 0.000 1.146 298 L CA -0.021 54.615 54.840 -0.340 0.000 0.858 298 L CB -0.287 41.484 42.059 -0.480 0.000 0.969 298 L HN 0.060 nan 8.230 nan 0.000 0.451 299 G N 1.322 110.011 108.800 -0.185 0.000 2.428 299 G HA2 0.087 4.043 3.960 -0.006 0.000 0.293 299 G HA3 0.087 4.043 3.960 -0.006 0.000 0.293 299 G C 0.413 175.259 174.900 -0.090 0.000 1.059 299 G CA -0.429 44.596 45.100 -0.124 0.000 1.194 299 G HN 0.016 nan 8.290 nan 0.000 0.435 300 K N 0.000 120.358 120.400 -0.071 0.000 2.780 300 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 300 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 300 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543