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 1z7z_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SDRVRQITLG NSTITTQEAA NAIVAYGEWP TYINDSEANP VDAPTEPDVS DATA SEQUENCE SNRFYTLESV SWKTTSRGWW WKLPDCLKDM GMFGQNMYYH YLGRSGYTIH DATA SEQUENCE VQCNASKFHQ GALGVFLIPE FVMACNTESK TSYVSYINAN PGERGGEFTN DATA SEQUENCE TYNPSNTDAS EGRKFAALDY LLGSGVLAGN AFVYPHQIIN LRTNNSATIV DATA SEQUENCE VPYVNSLVID CMAKHNNWGI VILPLAPLAF AATSSPQVPI TVTIAPMCTE DATA SEQUENCE FNGLRNITVP VHQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.595 174.600 -0.009 0.000 1.055 10 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 10 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 11 D N 1.388 121.783 120.400 -0.008 0.000 2.183 11 D HA 0.074 4.714 4.640 -0.000 0.000 0.203 11 D C 1.784 178.078 176.300 -0.009 0.000 0.969 11 D CA 1.153 55.149 54.000 -0.007 0.000 0.842 11 D CB 0.168 40.964 40.800 -0.006 0.000 0.957 11 D HN 0.522 nan 8.370 nan 0.000 0.484 12 R N -0.368 120.125 120.500 -0.012 0.000 2.075 12 R HA 0.029 4.369 4.340 -0.000 0.000 0.232 12 R C 0.551 176.841 176.300 -0.016 0.000 1.126 12 R CA 0.459 56.550 56.100 -0.014 0.000 0.963 12 R CB -0.064 30.226 30.300 -0.017 0.000 0.858 12 R HN 0.035 nan 8.270 nan 0.000 0.435 13 V N 2.284 122.188 119.914 -0.017 0.000 2.455 13 V HA 0.198 4.318 4.120 -0.000 0.000 0.273 13 V C 0.094 176.174 176.094 -0.022 0.000 1.045 13 V CA -0.241 62.046 62.300 -0.022 0.000 0.976 13 V CB 0.902 32.712 31.823 -0.022 0.000 0.993 13 V HN 0.248 nan 8.190 nan 0.000 0.475 14 R N 4.245 124.726 120.500 -0.032 0.000 2.626 14 R HA 0.511 4.851 4.340 -0.000 0.000 0.274 14 R C -1.240 175.023 176.300 -0.063 0.000 1.031 14 R CA -0.640 55.438 56.100 -0.036 0.000 0.898 14 R CB 2.008 32.293 30.300 -0.026 0.000 1.222 14 R HN 0.749 nan 8.270 nan 0.000 0.455 15 Q N 4.181 123.950 119.800 -0.052 0.000 2.306 15 Q HA 0.573 4.913 4.340 -0.000 0.000 0.265 15 Q C -1.266 174.708 176.000 -0.044 0.000 1.022 15 Q CA -0.807 54.956 55.803 -0.067 0.000 0.853 15 Q CB 1.658 30.370 28.738 -0.044 0.000 1.327 15 Q HN 0.624 nan 8.270 nan 0.000 0.449 16 I N 2.035 122.573 120.570 -0.053 0.000 2.569 16 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 16 I C -0.961 175.235 176.117 0.132 0.000 1.088 16 I CA -0.655 60.678 61.300 0.055 0.000 1.047 16 I CB 2.570 40.629 38.000 0.099 0.000 1.237 16 I HN 0.519 nan 8.210 nan 0.000 0.421 17 T N 6.987 121.626 114.554 0.141 0.000 2.841 17 T HA 0.718 5.068 4.350 -0.000 0.000 0.285 17 T C -0.631 174.119 174.700 0.082 0.000 0.991 17 T CA -0.469 61.706 62.100 0.125 0.000 0.966 17 T CB 1.388 70.287 68.868 0.052 0.000 0.962 17 T HN 0.285 nan 8.240 nan 0.000 0.438 18 L N 2.266 123.513 121.223 0.041 0.000 2.455 18 L HA 0.651 4.991 4.340 -0.000 0.000 0.264 18 L C 1.053 177.875 176.870 -0.082 0.000 0.968 18 L CA -0.722 54.061 54.840 -0.096 0.000 0.827 18 L CB 1.885 43.736 42.059 -0.347 0.000 1.317 18 L HN 0.903 nan 8.230 nan 0.000 0.407 19 G N 2.967 111.731 108.800 -0.061 0.000 2.629 19 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.313 19 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.313 19 G C 0.284 175.172 174.900 -0.020 0.000 1.217 19 G CA 0.732 45.807 45.100 -0.042 0.000 0.994 19 G HN 0.969 nan 8.290 nan 0.000 0.549 20 N N 1.021 119.708 118.700 -0.022 0.000 2.546 20 N HA 0.433 5.173 4.740 -0.000 0.000 0.286 20 N C -0.069 175.442 175.510 0.003 0.000 1.259 20 N CA 0.706 53.752 53.050 -0.006 0.000 0.939 20 N CB 0.301 38.786 38.487 -0.002 0.000 1.243 20 N HN 1.327 nan 8.380 nan 0.000 0.511 21 S N -1.694 114.022 115.700 0.027 0.000 2.548 21 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 21 S C -0.935 173.753 174.600 0.147 0.000 1.129 21 S CA -0.578 57.670 58.200 0.079 0.000 0.931 21 S CB 1.888 65.159 63.200 0.118 0.000 1.068 21 S HN 0.042 nan 8.310 nan 0.000 0.480 22 T N 3.506 118.091 114.554 0.052 0.000 2.928 22 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 22 T C -0.729 173.862 174.700 -0.182 0.000 1.000 22 T CA -0.576 61.517 62.100 -0.011 0.000 0.989 22 T CB 0.825 69.677 68.868 -0.025 0.000 1.005 22 T HN 0.626 nan 8.240 nan 0.000 0.442 23 I N 3.734 124.100 120.570 -0.340 0.000 2.437 23 I HA 0.538 4.708 4.170 -0.000 0.000 0.298 23 I C 0.921 176.843 176.117 -0.326 0.000 0.984 23 I CA -0.541 60.453 61.300 -0.509 0.000 1.214 23 I CB 1.532 38.961 38.000 -0.951 0.000 1.365 23 I HN 0.781 nan 8.210 nan 0.000 0.469 24 T N 1.245 115.639 114.554 -0.267 0.000 2.906 24 T HA 0.728 5.078 4.350 -0.000 0.000 0.295 24 T C -0.490 174.120 174.700 -0.150 0.000 1.061 24 T CA -0.695 61.301 62.100 -0.173 0.000 1.000 24 T CB 2.351 71.153 68.868 -0.109 0.000 1.103 24 T HN 0.705 nan 8.240 nan 0.000 0.486 25 T N 0.728 115.223 114.554 -0.097 0.000 3.012 25 T HA 0.390 4.740 4.350 -0.000 0.000 0.330 25 T C -0.334 174.344 174.700 -0.036 0.000 1.321 25 T CA -0.542 61.532 62.100 -0.044 0.000 1.067 25 T CB 2.035 70.911 68.868 0.013 0.000 1.235 25 T HN 0.725 nan 8.240 nan 0.000 0.479 26 Q N 1.487 121.269 119.800 -0.030 0.000 2.280 26 Q HA 0.244 4.584 4.340 -0.000 0.000 0.228 26 Q C 0.019 176.004 176.000 -0.025 0.000 0.857 26 Q CA 0.188 55.974 55.803 -0.029 0.000 0.939 26 Q CB 0.992 29.712 28.738 -0.030 0.000 1.114 26 Q HN 0.702 nan 8.270 nan 0.000 0.514 27 E N 0.709 120.895 120.200 -0.024 0.000 4.044 27 E HA 0.371 4.721 4.350 -0.000 0.000 0.216 27 E C -0.841 175.747 176.600 -0.021 0.000 1.104 27 E CA -0.344 56.041 56.400 -0.025 0.000 1.383 27 E CB 1.211 30.892 29.700 -0.033 0.000 1.195 27 E HN 0.138 nan 8.360 nan 0.000 0.442 28 A N 0.989 123.801 122.820 -0.012 0.000 2.249 28 A HA 0.718 5.038 4.320 -0.000 0.000 0.281 28 A C 0.299 177.873 177.584 -0.017 0.000 1.127 28 A CA -0.193 51.838 52.037 -0.009 0.000 0.833 28 A CB 0.583 19.589 19.000 0.011 0.000 1.140 28 A HN 0.334 nan 8.150 nan 0.000 0.502 29 A N 1.434 124.241 122.820 -0.022 0.000 3.105 29 A HA 0.558 4.878 4.320 -0.000 0.000 0.336 29 A C 0.334 177.903 177.584 -0.025 0.000 1.042 29 A CA -0.273 51.751 52.037 -0.022 0.000 0.851 29 A CB -0.688 18.297 19.000 -0.025 0.000 1.068 29 A HN 1.142 nan 8.150 nan 0.000 0.477 30 N N -0.256 118.434 118.700 -0.016 0.000 4.875 30 N HA -0.177 4.563 4.740 -0.000 0.000 0.299 30 N C -0.177 175.324 175.510 -0.015 0.000 0.905 30 N CA 1.305 54.347 53.050 -0.013 0.000 1.035 30 N CB -0.799 37.679 38.487 -0.015 0.000 0.829 30 N HN 1.641 nan 8.380 nan 0.000 0.545 31 A N -0.133 122.678 122.820 -0.015 0.000 2.556 31 A HA 0.734 5.054 4.320 -0.000 0.000 0.294 31 A C -0.811 176.741 177.584 -0.054 0.000 1.091 31 A CA -0.435 51.583 52.037 -0.031 0.000 0.704 31 A CB 1.499 20.497 19.000 -0.003 0.000 1.300 31 A HN 0.663 nan 8.150 nan 0.000 0.406 32 I N 1.229 121.735 120.570 -0.106 0.000 2.608 32 I HA 0.692 4.862 4.170 -0.000 0.000 0.295 32 I C -1.572 174.435 176.117 -0.182 0.000 1.049 32 I CA -0.732 60.490 61.300 -0.131 0.000 1.063 32 I CB 1.854 39.750 38.000 -0.173 0.000 1.248 32 I HN 0.335 nan 8.210 nan 0.000 0.424 33 V N 7.186 127.007 119.914 -0.156 0.000 2.347 33 V HA 0.489 4.609 4.120 -0.000 0.000 0.280 33 V C 0.780 176.767 176.094 -0.177 0.000 1.021 33 V CA -0.757 61.413 62.300 -0.216 0.000 0.847 33 V CB 1.104 32.863 31.823 -0.108 0.000 0.990 33 V HN 0.888 nan 8.190 nan 0.000 0.444 34 A N 4.432 127.099 122.820 -0.255 0.000 2.522 34 A HA 0.437 4.757 4.320 -0.000 0.000 0.256 34 A C 0.419 177.929 177.584 -0.124 0.000 1.086 34 A CA 0.267 52.123 52.037 -0.302 0.000 0.763 34 A CB -0.759 18.008 19.000 -0.387 0.000 1.024 34 A HN 1.107 nan 8.150 nan 0.000 0.502 35 Y N 0.668 121.015 120.300 0.078 0.000 4.916 35 Y HA -0.316 4.234 4.550 -0.000 0.000 0.247 35 Y C 1.773 177.716 175.900 0.071 0.000 0.962 35 Y CA 1.543 59.697 58.100 0.090 0.000 1.933 35 Y CB -1.690 36.842 38.460 0.120 0.000 1.451 35 Y HN 2.151 nan 8.280 nan 0.000 0.539 36 G N -0.826 108.061 108.800 0.146 0.000 2.195 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 36 G C -0.009 174.984 174.900 0.155 0.000 0.984 36 G CA 0.159 45.337 45.100 0.131 0.000 0.633 36 G HN 0.482 nan 8.290 nan 0.000 0.525 37 E N -0.154 120.144 120.200 0.162 0.000 2.175 37 E HA 0.402 4.752 4.350 -0.000 0.000 0.278 37 E C -0.397 176.295 176.600 0.154 0.000 0.969 37 E CA -0.945 55.562 56.400 0.179 0.000 0.796 37 E CB 1.609 31.416 29.700 0.179 0.000 1.104 37 E HN 0.262 nan 8.360 nan 0.000 0.395 38 W N 3.460 124.780 121.300 0.033 0.000 2.359 38 W HA 0.280 4.940 4.660 -0.000 0.000 0.344 38 W C -2.322 174.197 176.519 -0.001 0.000 1.170 38 W CA -2.046 55.302 57.345 0.005 0.000 1.296 38 W CB 0.983 30.442 29.460 -0.002 0.000 1.197 38 W HN 0.346 nan 8.180 nan 0.000 0.618 39 P HA 0.041 nan 4.420 nan 0.000 0.266 39 P C -0.550 176.817 177.300 0.112 0.000 1.195 39 P CA 0.761 63.869 63.100 0.013 0.000 0.768 39 P CB 0.845 32.469 31.700 -0.127 0.000 0.838 40 T N 1.521 116.082 114.554 0.012 0.000 2.868 40 T HA 0.510 4.860 4.350 -0.000 0.000 0.306 40 T C -0.883 173.771 174.700 -0.077 0.000 1.224 40 T CA -0.546 61.587 62.100 0.056 0.000 1.012 40 T CB 0.386 69.316 68.868 0.104 0.000 1.221 40 T HN 0.076 nan 8.240 nan 0.000 0.499 41 Y N 1.592 121.880 120.300 -0.019 0.000 2.356 41 Y HA 0.544 5.094 4.550 -0.000 0.000 0.341 41 Y C 1.168 177.029 175.900 -0.064 0.000 1.343 41 Y CA -0.883 57.180 58.100 -0.062 0.000 1.570 41 Y CB 0.515 38.943 38.460 -0.055 0.000 1.558 41 Y HN 0.599 nan 8.280 nan 0.000 0.557 42 I N 0.647 121.276 120.570 0.098 0.000 2.529 42 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 42 I C -0.777 175.372 176.117 0.054 0.000 1.082 42 I CA -0.528 60.792 61.300 0.034 0.000 1.406 42 I CB 0.511 38.502 38.000 -0.015 0.000 1.405 42 I HN 0.468 nan 8.210 nan 0.000 0.548 43 N N 5.091 123.814 118.700 0.038 0.000 2.509 43 N HA 0.101 4.840 4.740 -0.000 0.000 0.287 43 N C 0.047 175.568 175.510 0.017 0.000 1.121 43 N CA -0.600 52.468 53.050 0.030 0.000 0.977 43 N CB 1.373 39.879 38.487 0.031 0.000 1.167 43 N HN 0.620 nan 8.380 nan 0.000 0.476 44 D N 0.609 121.015 120.400 0.010 0.000 2.203 44 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 44 D C 1.763 178.070 176.300 0.011 0.000 0.997 44 D CA 1.600 55.604 54.000 0.008 0.000 0.863 44 D CB -0.179 40.623 40.800 0.003 0.000 0.928 44 D HN 0.589 nan 8.370 nan 0.000 0.458 45 S N -0.323 115.384 115.700 0.013 0.000 2.428 45 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 45 S C 1.621 176.231 174.600 0.017 0.000 1.014 45 S CA 0.601 58.809 58.200 0.014 0.000 0.957 45 S CB -0.071 63.138 63.200 0.015 0.000 0.784 45 S HN 0.286 nan 8.310 nan 0.000 0.499 46 E N 0.920 121.131 120.200 0.018 0.000 2.489 46 E HA 0.416 4.766 4.350 -0.000 0.000 0.204 46 E C 0.605 177.214 176.600 0.014 0.000 1.006 46 E CA 0.006 56.417 56.400 0.019 0.000 0.936 46 E CB 0.525 30.239 29.700 0.023 0.000 1.002 46 E HN 0.627 nan 8.360 nan 0.000 0.488 47 A N 1.439 124.266 122.820 0.011 0.000 2.483 47 A HA -0.001 4.319 4.320 -0.000 0.000 0.238 47 A C 0.666 178.258 177.584 0.013 0.000 1.070 47 A CA 0.314 52.355 52.037 0.007 0.000 0.770 47 A CB 0.311 19.316 19.000 0.008 0.000 1.008 47 A HN 0.242 nan 8.150 nan 0.000 0.497 48 N N 0.275 118.982 118.700 0.012 0.000 2.804 48 N HA 0.122 4.862 4.740 -0.000 0.000 0.250 48 N C -1.966 173.564 175.510 0.033 0.000 1.024 48 N CA -0.116 52.948 53.050 0.024 0.000 0.995 48 N CB -0.003 38.501 38.487 0.028 0.000 1.690 48 N HN 0.532 nan 8.380 nan 0.000 0.515 49 P HA 0.069 nan 4.420 nan 0.000 0.271 49 P C 0.612 177.938 177.300 0.044 0.000 1.216 49 P CA -0.046 63.086 63.100 0.052 0.000 0.776 49 P CB 1.435 33.171 31.700 0.061 0.000 0.881 50 V N -1.470 118.473 119.914 0.048 0.000 3.650 50 V HA 0.063 4.183 4.120 -0.000 0.000 0.271 50 V C 0.460 176.579 176.094 0.042 0.000 1.281 50 V CA 0.045 62.368 62.300 0.039 0.000 1.120 50 V CB -0.968 30.876 31.823 0.035 0.000 0.856 50 V HN 0.515 nan 8.190 nan 0.000 0.443 51 D N 1.812 122.245 120.400 0.055 0.000 2.357 51 D HA 0.336 4.976 4.640 -0.000 0.000 0.242 51 D C 0.315 176.647 176.300 0.054 0.000 1.153 51 D CA 0.293 54.330 54.000 0.061 0.000 0.918 51 D CB 1.926 42.777 40.800 0.086 0.000 1.181 51 D HN 0.392 nan 8.370 nan 0.000 0.435 52 A N 2.212 125.063 122.820 0.052 0.000 2.451 52 A HA 0.396 4.716 4.320 -0.000 0.000 0.266 52 A C -2.097 175.520 177.584 0.054 0.000 1.119 52 A CA -0.955 51.107 52.037 0.042 0.000 0.786 52 A CB -0.534 18.488 19.000 0.036 0.000 1.061 52 A HN 0.441 nan 8.150 nan 0.000 0.503 53 P HA 0.250 nan 4.420 nan 0.000 0.272 53 P C -0.205 177.132 177.300 0.061 0.000 1.223 53 P CA 0.058 63.182 63.100 0.040 0.000 0.784 53 P CB 0.634 32.341 31.700 0.011 0.000 0.923 54 T N 2.411 117.010 114.554 0.075 0.000 2.727 54 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 54 T C -0.128 174.663 174.700 0.151 0.000 0.942 54 T CA -0.305 61.867 62.100 0.121 0.000 0.997 54 T CB -0.149 68.819 68.868 0.167 0.000 0.917 54 T HN 0.311 nan 8.240 nan 0.000 0.487 55 E N 4.388 124.669 120.200 0.135 0.000 2.073 55 E HA 0.195 4.545 4.350 -0.000 0.000 0.269 55 E C -1.709 174.996 176.600 0.175 0.000 0.917 55 E CA -1.943 54.561 56.400 0.174 0.000 0.757 55 E CB 1.334 31.118 29.700 0.140 0.000 1.111 55 E HN 0.349 nan 8.360 nan 0.000 0.410 56 P HA -0.054 nan 4.420 nan 0.000 0.236 56 P C -0.002 177.384 177.300 0.143 0.000 1.177 56 P CA 0.419 63.625 63.100 0.177 0.000 0.773 56 P CB 0.305 32.138 31.700 0.221 0.000 0.878 57 D N -1.033 119.458 120.400 0.152 0.000 3.417 57 D HA -0.253 4.387 4.640 -0.000 0.000 0.163 57 D C 1.231 177.587 176.300 0.093 0.000 1.070 57 D CA 2.409 56.480 54.000 0.118 0.000 1.047 57 D CB -0.975 39.876 40.800 0.085 0.000 0.514 57 D HN -0.044 nan 8.370 nan 0.000 0.532 58 V N -1.527 118.423 119.914 0.059 0.000 2.660 58 V HA -0.194 3.926 4.120 -0.000 0.000 0.257 58 V C 2.303 178.424 176.094 0.046 0.000 1.088 58 V CA 3.181 65.501 62.300 0.034 0.000 1.106 58 V CB -1.406 30.430 31.823 0.022 0.000 0.686 58 V HN 0.614 nan 8.190 nan 0.000 0.481 59 S N 0.608 116.356 115.700 0.081 0.000 2.368 59 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 59 S C 1.907 176.609 174.600 0.169 0.000 1.029 59 S CA 1.622 59.885 58.200 0.105 0.000 0.988 59 S CB -0.481 62.781 63.200 0.102 0.000 0.838 59 S HN 0.644 nan 8.310 nan 0.000 0.462 60 S N 1.589 117.417 115.700 0.212 0.000 2.545 60 S HA 0.271 4.741 4.470 -0.000 0.000 0.232 60 S C 0.318 175.092 174.600 0.290 0.000 1.070 60 S CA -0.382 58.039 58.200 0.368 0.000 0.923 60 S CB -0.160 63.306 63.200 0.443 0.000 0.806 60 S HN 0.481 nan 8.310 nan 0.000 0.506 61 N N 3.791 122.572 118.700 0.136 0.000 2.895 61 N HA 0.188 4.928 4.740 -0.000 0.000 0.277 61 N C -0.157 175.261 175.510 -0.152 0.000 1.185 61 N CA 0.143 53.194 53.050 0.002 0.000 1.106 61 N CB -0.080 38.408 38.487 0.002 0.000 1.422 61 N HN 0.571 nan 8.380 nan 0.000 0.521 62 R N -1.090 119.231 120.500 -0.299 0.000 2.716 62 R HA 0.394 4.734 4.340 -0.000 0.000 0.271 62 R C -1.310 174.610 176.300 -0.634 0.000 1.028 62 R CA -0.798 55.037 56.100 -0.443 0.000 0.883 62 R CB 0.412 30.497 30.300 -0.358 0.000 1.250 62 R HN -0.200 nan 8.270 nan 0.000 0.465 63 F N 1.619 121.354 119.950 -0.357 0.000 2.506 63 F HA 0.268 4.795 4.527 -0.000 0.000 0.371 63 F C -0.390 175.177 175.800 -0.389 0.000 1.078 63 F CA 0.370 58.196 58.000 -0.290 0.000 1.195 63 F CB 0.337 39.236 39.000 -0.170 0.000 1.099 63 F HN 0.273 nan 8.300 nan 0.000 0.548 64 Y N 1.267 121.644 120.300 0.128 0.000 2.335 64 Y HA 0.388 4.938 4.550 -0.000 0.000 0.338 64 Y C 0.304 176.219 175.900 0.025 0.000 0.977 64 Y CA -1.102 57.030 58.100 0.054 0.000 1.114 64 Y CB 1.557 40.017 38.460 0.000 0.000 1.182 64 Y HN 0.376 nan 8.280 nan 0.000 0.463 65 T N 5.356 120.006 114.554 0.159 0.000 2.749 65 T HA 0.496 4.846 4.350 -0.000 0.000 0.287 65 T C 0.088 174.796 174.700 0.013 0.000 0.970 65 T CA -0.677 61.447 62.100 0.039 0.000 0.980 65 T CB 0.253 69.124 68.868 0.006 0.000 0.924 65 T HN 0.362 nan 8.240 nan 0.000 0.456 66 L N 2.429 123.614 121.223 -0.063 0.000 2.453 66 L HA 0.313 4.653 4.340 -0.000 0.000 0.261 66 L C 1.043 177.894 176.870 -0.032 0.000 1.179 66 L CA -0.866 53.938 54.840 -0.061 0.000 0.813 66 L CB 0.343 42.298 42.059 -0.174 0.000 1.110 66 L HN 0.594 nan 8.230 nan 0.000 0.466 67 E N 1.167 121.379 120.200 0.021 0.000 2.694 67 E HA -0.028 4.322 4.350 -0.000 0.000 0.250 67 E C -0.391 176.224 176.600 0.025 0.000 0.963 67 E CA -0.069 56.351 56.400 0.033 0.000 0.949 67 E CB 0.240 29.977 29.700 0.062 0.000 0.911 67 E HN 0.452 nan 8.360 nan 0.000 0.500 68 S N 1.875 117.572 115.700 -0.005 0.000 2.549 68 S HA 0.145 4.615 4.470 -0.000 0.000 0.283 68 S C 0.353 174.948 174.600 -0.009 0.000 1.320 68 S CA -0.860 57.319 58.200 -0.034 0.000 1.058 68 S CB 0.822 63.996 63.200 -0.042 0.000 0.882 68 S HN 0.429 nan 8.310 nan 0.000 0.498 69 V N 0.799 120.672 119.914 -0.069 0.000 3.096 69 V HA 0.764 4.884 4.120 -0.000 0.000 0.319 69 V C 0.099 176.163 176.094 -0.050 0.000 1.082 69 V CA -0.718 61.542 62.300 -0.067 0.000 1.022 69 V CB 1.725 33.379 31.823 -0.283 0.000 1.103 69 V HN 0.649 nan 8.190 nan 0.000 0.455 70 S N 1.862 117.637 115.700 0.125 0.000 2.498 70 S HA 0.402 4.872 4.470 -0.000 0.000 0.317 70 S C -1.132 173.737 174.600 0.450 0.000 1.090 70 S CA -0.317 58.010 58.200 0.213 0.000 1.089 70 S CB 0.877 64.199 63.200 0.204 0.000 0.997 70 S HN 0.830 nan 8.310 nan 0.000 0.470 71 W N 4.973 126.392 121.300 0.199 0.000 2.345 71 W HA 0.435 5.095 4.660 -0.000 0.000 0.308 71 W C -0.182 176.491 176.519 0.258 0.000 1.273 71 W CA -1.092 56.465 57.345 0.353 0.000 1.243 71 W CB -0.032 29.564 29.460 0.228 0.000 1.260 71 W HN 0.544 nan 8.180 nan 0.000 0.509 72 K N 2.173 122.892 120.400 0.533 0.000 2.352 72 K HA 0.310 4.630 4.320 -0.000 0.000 0.240 72 K C 1.227 177.941 176.600 0.191 0.000 1.017 72 K CA -0.579 55.854 56.287 0.243 0.000 0.851 72 K CB 1.701 34.328 32.500 0.213 0.000 1.261 72 K HN 0.230 nan 8.250 nan 0.000 0.451 73 T N -0.645 113.955 114.554 0.077 0.000 2.849 73 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 73 T C 1.766 176.533 174.700 0.113 0.000 1.066 73 T CA 2.065 64.204 62.100 0.066 0.000 1.130 73 T CB -0.406 68.482 68.868 0.033 0.000 0.864 73 T HN 0.852 nan 8.240 nan 0.000 0.481 74 T N -0.299 114.326 114.554 0.118 0.000 3.043 74 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 74 T C 1.118 175.878 174.700 0.100 0.000 1.094 74 T CA -0.031 62.127 62.100 0.097 0.000 1.127 74 T CB -0.313 68.603 68.868 0.080 0.000 0.905 74 T HN 0.175 nan 8.240 nan 0.000 0.490 75 S N 1.583 117.382 115.700 0.165 0.000 2.537 75 S HA 0.359 4.829 4.470 -0.000 0.000 0.286 75 S C 0.924 175.481 174.600 -0.071 0.000 1.299 75 S CA -0.556 57.678 58.200 0.058 0.000 1.067 75 S CB 1.277 64.625 63.200 0.247 0.000 0.864 75 S HN 0.294 nan 8.310 nan 0.000 0.494 76 R N 1.382 121.727 120.500 -0.258 0.000 2.221 76 R HA 0.382 4.722 4.340 -0.000 0.000 0.195 76 R C 0.838 176.975 176.300 -0.271 0.000 0.956 76 R CA 0.868 56.870 56.100 -0.163 0.000 1.064 76 R CB 0.421 30.696 30.300 -0.042 0.000 1.049 76 R HN 0.877 nan 8.270 nan 0.000 0.534 77 G N -2.234 106.203 108.800 -0.604 0.000 2.336 77 G HA2 0.216 4.176 3.960 -0.000 0.000 0.300 77 G HA3 0.216 4.176 3.960 -0.000 0.000 0.300 77 G C -1.809 172.805 174.900 -0.476 0.000 1.375 77 G CA -0.911 43.903 45.100 -0.477 0.000 0.885 77 G HN 0.011 nan 8.290 nan 0.000 0.599 78 W N 0.143 121.618 121.300 0.292 0.000 3.032 78 W HA 0.695 5.354 4.660 -0.000 0.000 0.335 78 W C -0.766 175.793 176.519 0.065 0.000 1.154 78 W CA -1.171 56.139 57.345 -0.059 0.000 1.204 78 W CB 2.206 31.473 29.460 -0.321 0.000 1.416 78 W HN 0.838 nan 8.180 nan 0.000 0.521 79 W N 1.584 122.737 121.300 -0.246 0.000 3.022 79 W HA 0.646 5.306 4.660 -0.000 0.000 0.335 79 W C -1.667 174.624 176.519 -0.380 0.000 1.133 79 W CA -1.691 55.604 57.345 -0.084 0.000 1.219 79 W CB 0.931 30.432 29.460 0.069 0.000 1.409 79 W HN 0.413 nan 8.180 nan 0.000 0.507 80 W N 1.844 123.377 121.300 0.388 0.000 2.975 80 W HA 0.445 5.105 4.660 -0.000 0.000 0.342 80 W C -0.511 176.206 176.519 0.329 0.000 1.168 80 W CA -1.033 56.453 57.345 0.234 0.000 1.141 80 W CB 2.501 32.003 29.460 0.071 0.000 1.445 80 W HN 0.033 nan 8.180 nan 0.000 0.560 81 K N 2.032 122.718 120.400 0.478 0.000 2.371 81 K HA 0.530 4.850 4.320 -0.000 0.000 0.251 81 K C -0.849 175.860 176.600 0.181 0.000 0.934 81 K CA -1.094 55.392 56.287 0.332 0.000 0.798 81 K CB 2.319 35.007 32.500 0.313 0.000 1.204 81 K HN 0.165 nan 8.250 nan 0.000 0.427 82 L N 4.283 125.562 121.223 0.093 0.000 2.296 82 L HA 0.363 4.703 4.340 -0.000 0.000 0.286 82 L C -1.510 175.422 176.870 0.102 0.000 1.023 82 L CA -1.807 52.989 54.840 -0.072 0.000 0.812 82 L CB 1.392 43.175 42.059 -0.461 0.000 1.223 82 L HN 0.340 nan 8.230 nan 0.000 0.421 83 P HA 0.013 nan 4.420 nan 0.000 0.261 83 P C 0.769 178.173 177.300 0.173 0.000 1.268 83 P CA 0.083 63.311 63.100 0.213 0.000 0.833 83 P CB 0.728 32.716 31.700 0.481 0.000 1.231 84 D N 1.641 122.131 120.400 0.150 0.000 2.154 84 D HA -0.236 4.404 4.640 -0.000 0.000 0.190 84 D C 1.558 177.944 176.300 0.143 0.000 1.003 84 D CA 2.061 56.151 54.000 0.149 0.000 0.849 84 D CB -0.841 40.052 40.800 0.154 0.000 0.942 84 D HN 0.240 nan 8.370 nan 0.000 0.446 85 C N -0.583 118.796 119.300 0.132 0.000 2.485 85 C HA 0.230 4.690 4.460 -0.000 0.000 0.283 85 C C 1.916 176.928 174.990 0.036 0.000 1.478 85 C CA -0.341 58.752 59.018 0.124 0.000 1.741 85 C CB -1.689 26.165 27.740 0.190 0.000 1.675 85 C HN 0.386 nan 8.230 nan 0.000 0.573 86 L N 0.507 121.747 121.223 0.030 0.000 3.016 86 L HA 0.165 4.505 4.340 -0.000 0.000 0.267 86 L C 2.423 179.382 176.870 0.149 0.000 1.182 86 L CA 0.063 54.893 54.840 -0.017 0.000 0.997 86 L CB -0.297 41.628 42.059 -0.222 0.000 1.354 86 L HN 0.361 nan 8.230 nan 0.000 0.569 87 K N -0.650 119.847 120.400 0.162 0.000 2.209 87 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 87 K C 0.862 177.583 176.600 0.200 0.000 1.048 87 K CA 1.422 57.793 56.287 0.139 0.000 0.940 87 K CB 0.067 32.671 32.500 0.173 0.000 0.729 87 K HN 0.179 nan 8.250 nan 0.000 0.451 88 D N 0.106 120.596 120.400 0.150 0.000 2.349 88 D HA 0.078 4.718 4.640 -0.000 0.000 0.214 88 D C -0.076 176.234 176.300 0.016 0.000 1.063 88 D CA 0.093 54.160 54.000 0.112 0.000 0.847 88 D CB 0.343 41.202 40.800 0.097 0.000 0.933 88 D HN 0.157 nan 8.370 nan 0.000 0.513 89 M N 1.049 120.596 119.600 -0.088 0.000 2.383 89 M HA 0.177 4.657 4.480 -0.000 0.000 0.337 89 M C 1.374 177.412 176.300 -0.437 0.000 1.422 89 M CA 0.134 55.194 55.300 -0.400 0.000 1.333 89 M CB -0.206 31.895 32.600 -0.831 0.000 1.488 89 M HN 0.061 nan 8.290 nan 0.000 0.454 90 G N 4.010 112.734 108.800 -0.127 0.000 2.651 90 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.315 90 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.315 90 G C 0.666 175.637 174.900 0.118 0.000 1.258 90 G CA 0.834 45.981 45.100 0.078 0.000 1.002 90 G HN 0.577 nan 8.290 nan 0.000 0.551 91 M N -0.110 119.623 119.600 0.222 0.000 2.447 91 M HA 0.391 4.871 4.480 -0.000 0.000 0.264 91 M C 1.941 178.341 176.300 0.166 0.000 1.095 91 M CA 1.669 57.075 55.300 0.176 0.000 1.125 91 M CB -0.482 32.226 32.600 0.181 0.000 1.389 91 M HN 0.522 nan 8.290 nan 0.000 0.459 92 F N -0.050 119.965 119.950 0.107 0.000 2.075 92 F HA 0.017 4.543 4.527 -0.000 0.000 0.297 92 F C 2.027 177.821 175.800 -0.010 0.000 1.113 92 F CA 2.088 60.140 58.000 0.087 0.000 1.218 92 F CB -0.969 38.111 39.000 0.133 0.000 0.984 92 F HN 0.186 nan 8.300 nan 0.000 0.472 93 G N -0.113 108.709 108.800 0.037 0.000 2.442 93 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.219 93 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.219 93 G C 1.460 176.355 174.900 -0.010 0.000 1.141 93 G CA 0.866 45.952 45.100 -0.023 0.000 0.763 93 G HN 0.362 nan 8.290 nan 0.000 0.554 94 Q N 0.808 120.635 119.800 0.045 0.000 2.020 94 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 94 Q C 2.498 178.532 176.000 0.056 0.000 0.982 94 Q CA 1.076 56.963 55.803 0.140 0.000 0.838 94 Q CB -0.743 28.069 28.738 0.124 0.000 0.899 94 Q HN 0.484 nan 8.270 nan 0.000 0.423 95 N N 0.609 119.179 118.700 -0.215 0.000 2.104 95 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 95 N C 1.850 176.848 175.510 -0.853 0.000 1.024 95 N CA 1.150 53.883 53.050 -0.528 0.000 0.853 95 N CB -0.243 37.724 38.487 -0.867 0.000 1.008 95 N HN 0.276 nan 8.380 nan 0.000 0.424 96 M N -0.063 119.019 119.600 -0.865 0.000 2.065 96 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 96 M C 1.378 177.554 176.300 -0.208 0.000 1.069 96 M CA 1.764 56.739 55.300 -0.542 0.000 1.110 96 M CB -0.133 32.068 32.600 -0.665 0.000 1.328 96 M HN 0.043 nan 8.290 nan 0.000 0.405 97 Y N -1.261 118.987 120.300 -0.086 0.000 2.519 97 Y HA -0.043 4.507 4.550 -0.000 0.000 0.287 97 Y C 1.735 177.558 175.900 -0.128 0.000 1.128 97 Y CA 0.706 58.768 58.100 -0.063 0.000 1.282 97 Y CB -0.605 37.801 38.460 -0.090 0.000 1.027 97 Y HN 0.293 nan 8.280 nan 0.000 0.551 98 Y N -1.102 119.211 120.300 0.021 0.000 2.314 98 Y HA -0.096 4.454 4.550 -0.000 0.000 0.293 98 Y C 0.722 176.528 175.900 -0.156 0.000 1.129 98 Y CA 0.877 58.908 58.100 -0.114 0.000 1.201 98 Y CB -0.194 38.113 38.460 -0.255 0.000 0.999 98 Y HN 0.061 nan 8.280 nan 0.000 0.541 99 H N -2.804 116.343 119.070 0.128 0.000 2.496 99 H HA 0.094 4.650 4.556 -0.000 0.000 0.342 99 H C 0.532 175.992 175.328 0.221 0.000 1.170 99 H CA -0.332 55.817 56.048 0.168 0.000 1.274 99 H CB 0.682 30.552 29.762 0.179 0.000 1.538 99 H HN 0.111 nan 8.280 nan 0.000 0.542 100 Y N 1.182 121.634 120.300 0.252 0.000 2.184 100 Y HA 0.077 4.627 4.550 -0.000 0.000 0.290 100 Y C -0.181 175.842 175.900 0.205 0.000 1.129 100 Y CA 0.691 58.903 58.100 0.187 0.000 1.144 100 Y CB 0.404 38.947 38.460 0.139 0.000 0.995 100 Y HN 0.300 nan 8.280 nan 0.000 0.513 101 L N 0.573 121.807 121.223 0.017 0.000 2.334 101 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 101 L C -0.195 176.703 176.870 0.047 0.000 1.014 101 L CA -0.673 54.094 54.840 -0.120 0.000 0.815 101 L CB 1.970 43.955 42.059 -0.123 0.000 1.268 101 L HN 0.142 nan 8.230 nan 0.000 0.428 102 G N 1.741 110.518 108.800 -0.038 0.000 2.753 102 G HA2 0.610 4.570 3.960 -0.000 0.000 0.297 102 G HA3 0.610 4.570 3.960 -0.000 0.000 0.297 102 G C -1.892 172.818 174.900 -0.317 0.000 1.430 102 G CA -0.549 44.440 45.100 -0.185 0.000 1.040 102 G HN 0.491 nan 8.290 nan 0.000 0.530 103 R N 0.489 120.613 120.500 -0.627 0.000 2.670 103 R HA 0.804 5.144 4.340 -0.000 0.000 0.289 103 R C -1.131 174.880 176.300 -0.482 0.000 0.965 103 R CA -0.613 55.087 56.100 -0.668 0.000 0.899 103 R CB 2.126 31.933 30.300 -0.822 0.000 1.173 103 R HN 0.627 nan 8.270 nan 0.000 0.456 104 S N 1.271 116.848 115.700 -0.205 0.000 2.560 104 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 104 S C -0.968 173.418 174.600 -0.356 0.000 1.141 104 S CA -0.408 57.623 58.200 -0.283 0.000 0.902 104 S CB 1.303 64.372 63.200 -0.219 0.000 1.104 104 S HN 0.833 nan 8.310 nan 0.000 0.454 105 G N 1.847 110.351 108.800 -0.492 0.000 2.531 105 G HA2 0.758 4.718 3.960 -0.000 0.000 0.313 105 G HA3 0.758 4.718 3.960 -0.000 0.000 0.313 105 G C -1.738 172.587 174.900 -0.959 0.000 1.238 105 G CA -0.477 44.304 45.100 -0.531 0.000 0.994 105 G HN 0.631 nan 8.290 nan 0.000 0.493 106 Y N -2.191 117.964 120.300 -0.241 0.000 2.571 106 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 106 Y C 0.030 175.736 175.900 -0.323 0.000 1.076 106 Y CA -0.948 56.989 58.100 -0.272 0.000 1.029 106 Y CB 2.062 40.365 38.460 -0.262 0.000 1.308 106 Y HN 0.418 nan 8.280 nan 0.000 0.461 107 T N 4.372 118.852 114.554 -0.123 0.000 2.743 107 T HA 0.491 4.841 4.350 -0.000 0.000 0.292 107 T C -0.568 174.139 174.700 0.011 0.000 0.972 107 T CA -0.474 61.563 62.100 -0.105 0.000 0.967 107 T CB 0.058 68.883 68.868 -0.072 0.000 0.926 107 T HN 0.243 nan 8.240 nan 0.000 0.459 108 I N 3.968 124.506 120.570 -0.053 0.000 2.321 108 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 108 I C 0.030 176.141 176.117 -0.011 0.000 0.998 108 I CA -0.656 60.601 61.300 -0.072 0.000 1.227 108 I CB 0.605 38.491 38.000 -0.191 0.000 1.368 108 I HN 0.676 nan 8.210 nan 0.000 0.466 109 H N 5.646 124.658 119.070 -0.098 0.000 2.708 109 H HA 0.572 5.128 4.556 -0.000 0.000 0.320 109 H C -1.238 173.964 175.328 -0.210 0.000 0.991 109 H CA -0.384 55.570 56.048 -0.158 0.000 1.243 109 H CB 1.315 30.947 29.762 -0.216 0.000 1.446 109 H HN 0.307 nan 8.280 nan 0.000 0.502 110 V N 5.938 125.493 119.914 -0.598 0.000 2.407 110 V HA 0.290 4.410 4.120 -0.000 0.000 0.278 110 V C -0.280 175.458 176.094 -0.594 0.000 1.037 110 V CA -0.573 61.424 62.300 -0.506 0.000 0.900 110 V CB 1.347 32.942 31.823 -0.379 0.000 0.983 110 V HN 0.782 nan 8.190 nan 0.000 0.459 111 Q N 3.039 122.587 119.800 -0.420 0.000 2.333 111 Q HA 0.672 5.012 4.340 -0.000 0.000 0.267 111 Q C -0.751 175.128 176.000 -0.202 0.000 1.012 111 Q CA -0.289 55.337 55.803 -0.295 0.000 0.824 111 Q CB 2.238 30.866 28.738 -0.183 0.000 1.290 111 Q HN 0.777 nan 8.270 nan 0.000 0.449 112 C N 4.379 123.594 119.300 -0.142 0.000 3.220 112 C HA 0.361 4.821 4.460 -0.000 0.000 0.352 112 C C -1.390 173.576 174.990 -0.041 0.000 1.031 112 C CA -0.811 58.166 59.018 -0.070 0.000 1.338 112 C CB -0.355 27.361 27.740 -0.040 0.000 1.763 112 C HN 0.981 nan 8.230 nan 0.000 0.548 113 N N 3.652 122.314 118.700 -0.063 0.000 2.498 113 N HA 0.731 5.471 4.740 -0.000 0.000 0.287 113 N C 0.022 175.443 175.510 -0.150 0.000 1.097 113 N CA 0.135 53.130 53.050 -0.090 0.000 0.973 113 N CB 2.204 40.638 38.487 -0.089 0.000 1.153 113 N HN 0.723 nan 8.380 nan 0.000 0.472 114 A N 1.592 124.269 122.820 -0.238 0.000 3.141 114 A HA 0.716 5.036 4.320 -0.000 0.000 0.187 114 A C -0.170 177.103 177.584 -0.518 0.000 1.089 114 A CA 0.258 51.979 52.037 -0.527 0.000 1.284 114 A CB -0.071 18.541 19.000 -0.647 0.000 1.762 114 A HN 0.927 nan 8.150 nan 0.000 0.626 115 S N -1.617 113.735 115.700 -0.581 0.000 2.685 115 S HA 0.459 4.929 4.470 -0.000 0.000 0.282 115 S C -0.269 174.258 174.600 -0.121 0.000 1.159 115 S CA -0.223 57.842 58.200 -0.224 0.000 0.833 115 S CB 1.187 64.353 63.200 -0.057 0.000 1.151 115 S HN 0.437 nan 8.310 nan 0.000 0.485 116 K N -0.360 119.936 120.400 -0.173 0.000 2.555 116 K HA 0.149 4.469 4.320 -0.000 0.000 0.193 116 K C -0.240 176.098 176.600 -0.436 0.000 1.032 116 K CA 0.911 57.002 56.287 -0.327 0.000 1.004 116 K CB -0.398 31.829 32.500 -0.455 0.000 0.804 116 K HN 0.552 nan 8.250 nan 0.000 0.496 117 F N -0.357 119.662 119.950 0.115 0.000 2.639 117 F HA 0.188 4.715 4.527 -0.000 0.000 0.302 117 F C 0.181 176.075 175.800 0.156 0.000 1.097 117 F CA -0.494 57.605 58.000 0.165 0.000 1.294 117 F CB 0.042 39.206 39.000 0.274 0.000 1.027 117 F HN -0.075 nan 8.300 nan 0.000 0.550 118 H N -0.329 118.752 119.070 0.019 0.000 2.567 118 H HA 0.595 5.151 4.556 -0.000 0.000 0.345 118 H C -0.281 175.035 175.328 -0.020 0.000 1.169 118 H CA -0.652 55.368 56.048 -0.046 0.000 1.227 118 H CB 1.019 30.656 29.762 -0.208 0.000 1.607 118 H HN 0.107 nan 8.280 nan 0.000 0.534 119 Q N 0.281 120.129 119.800 0.081 0.000 2.399 119 Q HA 0.711 5.051 4.340 -0.000 0.000 0.276 119 Q C -0.635 175.367 176.000 0.004 0.000 1.098 119 Q CA -1.101 54.734 55.803 0.052 0.000 0.827 119 Q CB 3.120 31.886 28.738 0.047 0.000 1.386 119 Q HN 0.927 nan 8.270 nan 0.000 0.443 120 G N -0.290 108.566 108.800 0.094 0.000 2.352 120 G HA2 0.442 4.402 3.960 -0.000 0.000 0.303 120 G HA3 0.442 4.402 3.960 -0.000 0.000 0.303 120 G C -1.986 173.162 174.900 0.414 0.000 1.593 120 G CA -0.249 44.989 45.100 0.230 0.000 0.963 120 G HN 0.649 nan 8.290 nan 0.000 0.685 121 A N 1.109 124.224 122.820 0.492 0.000 2.446 121 A HA 0.744 5.064 4.320 -0.000 0.000 0.282 121 A C -0.577 177.127 177.584 0.201 0.000 1.102 121 A CA -0.485 51.732 52.037 0.299 0.000 0.737 121 A CB 0.872 19.990 19.000 0.197 0.000 1.212 121 A HN 1.049 nan 8.150 nan 0.000 0.434 122 L N 2.648 123.884 121.223 0.022 0.000 2.264 122 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 122 L C 0.994 177.796 176.870 -0.113 0.000 1.044 122 L CA -0.504 54.246 54.840 -0.149 0.000 0.807 122 L CB 1.694 43.543 42.059 -0.350 0.000 1.192 122 L HN 0.815 nan 8.230 nan 0.000 0.425 123 G N 3.547 112.292 108.800 -0.092 0.000 2.356 123 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 123 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 123 G C -0.304 174.259 174.900 -0.562 0.000 1.107 123 G CA -0.269 44.613 45.100 -0.363 0.000 0.960 123 G HN 0.341 nan 8.290 nan 0.000 0.418 124 V N 3.764 123.297 119.914 -0.634 0.000 2.334 124 V HA 0.407 4.527 4.120 -0.000 0.000 0.267 124 V C -0.559 175.189 176.094 -0.576 0.000 1.040 124 V CA -0.459 61.589 62.300 -0.419 0.000 0.866 124 V CB -0.172 31.483 31.823 -0.280 0.000 1.019 124 V HN 0.518 nan 8.190 nan 0.000 0.468 125 F N 4.665 124.555 119.950 -0.101 0.000 2.495 125 F HA 0.655 5.182 4.527 -0.000 0.000 0.327 125 F C -0.185 175.530 175.800 -0.142 0.000 1.103 125 F CA -0.867 57.061 58.000 -0.120 0.000 0.949 125 F CB 1.811 40.679 39.000 -0.220 0.000 1.142 125 F HN 0.210 nan 8.300 nan 0.000 0.457 126 L N 4.351 125.605 121.223 0.051 0.000 2.276 126 L HA 0.485 4.825 4.340 -0.000 0.000 0.286 126 L C -0.642 176.290 176.870 0.103 0.000 1.024 126 L CA 0.019 54.869 54.840 0.017 0.000 0.826 126 L CB 0.866 42.809 42.059 -0.193 0.000 1.211 126 L HN 0.491 nan 8.230 nan 0.000 0.422 127 I N 6.538 127.040 120.570 -0.112 0.000 2.330 127 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 127 I C -2.037 173.981 176.117 -0.164 0.000 1.001 127 I CA -1.950 59.018 61.300 -0.554 0.000 1.193 127 I CB 1.614 38.971 38.000 -1.071 0.000 1.345 127 I HN 0.364 nan 8.210 nan 0.000 0.461 128 P HA 0.069 nan 4.420 nan 0.000 0.275 128 P C -0.689 176.449 177.300 -0.269 0.000 1.227 128 P CA -0.049 62.662 63.100 -0.648 0.000 0.781 128 P CB 0.505 31.691 31.700 -0.857 0.000 0.906 129 E N 0.813 120.882 120.200 -0.218 0.000 2.359 129 E HA -0.251 4.099 4.350 -0.000 0.000 0.157 129 E C -0.787 175.848 176.600 0.058 0.000 1.718 129 E CA 0.323 56.706 56.400 -0.028 0.000 0.620 129 E CB -1.690 28.023 29.700 0.021 0.000 1.057 129 E HN 0.520 nan 8.360 nan 0.000 0.322 130 F N 2.479 122.346 119.950 -0.139 0.000 2.560 130 F HA 0.214 4.741 4.527 -0.000 0.000 0.338 130 F C 0.160 175.795 175.800 -0.275 0.000 1.201 130 F CA -1.038 56.838 58.000 -0.207 0.000 1.291 130 F CB 0.470 39.346 39.000 -0.206 0.000 1.627 130 F HN -0.034 nan 8.300 nan 0.000 0.588 131 V N 5.570 125.335 119.914 -0.250 0.000 2.387 131 V HA 0.076 4.196 4.120 -0.000 0.000 0.260 131 V C 0.528 176.363 176.094 -0.431 0.000 1.054 131 V CA 0.068 62.192 62.300 -0.294 0.000 0.967 131 V CB 0.399 32.168 31.823 -0.091 0.000 1.036 131 V HN 0.608 nan 8.190 nan 0.000 0.481 132 M N 3.403 122.557 119.600 -0.744 0.000 2.368 132 M HA 0.630 5.110 4.480 -0.000 0.000 0.311 132 M C 0.585 176.807 176.300 -0.130 0.000 1.168 132 M CA -0.350 54.589 55.300 -0.600 0.000 1.044 132 M CB 1.352 33.300 32.600 -1.087 0.000 1.506 132 M HN 0.638 nan 8.290 nan 0.000 0.475 133 A N 0.875 123.666 122.820 -0.049 0.000 2.407 133 A HA 0.355 4.675 4.320 -0.000 0.000 0.248 133 A C 0.011 177.679 177.584 0.139 0.000 1.082 133 A CA -0.758 51.317 52.037 0.063 0.000 0.785 133 A CB -0.091 18.954 19.000 0.075 0.000 1.020 133 A HN 1.056 nan 8.150 nan 0.000 0.489 134 C N 1.226 120.592 119.300 0.111 0.000 2.604 134 C HA 0.492 4.952 4.460 -0.000 0.000 0.396 134 C C 0.887 175.912 174.990 0.059 0.000 1.282 134 C CA -0.704 58.357 59.018 0.071 0.000 2.292 134 C CB -0.280 27.499 27.740 0.064 0.000 2.633 134 C HN 0.866 nan 8.230 nan 0.000 0.620 135 N N 0.958 119.652 118.700 -0.010 0.000 3.111 135 N HA 0.248 4.988 4.740 -0.000 0.000 0.302 135 N C -0.384 175.057 175.510 -0.115 0.000 1.317 135 N CA 0.377 53.354 53.050 -0.122 0.000 1.151 135 N CB -0.217 38.196 38.487 -0.125 0.000 1.456 135 N HN 0.973 nan 8.380 nan 0.000 0.547 136 T N -1.456 113.070 114.554 -0.047 0.000 3.097 136 T HA 0.175 4.525 4.350 -0.000 0.000 0.332 136 T C 0.126 174.832 174.700 0.010 0.000 1.269 136 T CA -0.545 61.533 62.100 -0.037 0.000 1.076 136 T CB 0.873 69.718 68.868 -0.039 0.000 1.209 136 T HN 0.236 nan 8.240 nan 0.000 0.474 137 E N 1.606 121.816 120.200 0.018 0.000 2.442 137 E HA 0.022 4.372 4.350 -0.000 0.000 0.195 137 E C 1.788 178.390 176.600 0.003 0.000 1.030 137 E CA 0.722 57.150 56.400 0.045 0.000 0.869 137 E CB 0.335 30.076 29.700 0.068 0.000 0.857 137 E HN 0.689 nan 8.360 nan 0.000 0.505 138 S N 1.337 117.016 115.700 -0.035 0.000 2.317 138 S HA -0.023 4.447 4.470 -0.000 0.000 0.212 138 S C 1.023 175.572 174.600 -0.084 0.000 1.030 138 S CA 0.272 58.435 58.200 -0.062 0.000 0.970 138 S CB -0.264 62.883 63.200 -0.089 0.000 0.928 138 S HN -0.045 nan 8.310 nan 0.000 0.451 139 K N 2.443 122.756 120.400 -0.145 0.000 2.258 139 K HA 0.355 4.675 4.320 -0.000 0.000 0.264 139 K C -0.395 176.173 176.600 -0.053 0.000 1.007 139 K CA 0.097 56.278 56.287 -0.177 0.000 0.941 139 K CB 0.564 32.780 32.500 -0.475 0.000 0.966 139 K HN 0.564 nan 8.250 nan 0.000 0.480 140 T N -2.067 112.483 114.554 -0.008 0.000 2.807 140 T HA 0.230 4.580 4.350 -0.000 0.000 0.279 140 T C 0.017 174.760 174.700 0.072 0.000 0.993 140 T CA -0.960 61.159 62.100 0.033 0.000 0.970 140 T CB 1.281 70.161 68.868 0.019 0.000 0.950 140 T HN 0.529 nan 8.240 nan 0.000 0.441 141 S N 0.516 116.261 115.700 0.075 0.000 3.682 141 S HA -0.206 4.264 4.470 -0.000 0.000 0.354 141 S C -0.392 174.254 174.600 0.076 0.000 1.034 141 S CA 0.311 58.550 58.200 0.064 0.000 1.084 141 S CB -2.160 61.065 63.200 0.041 0.000 0.903 141 S HN 0.868 nan 8.310 nan 0.000 0.470 142 Y N 1.590 121.847 120.300 -0.071 0.000 2.676 142 Y HA 0.520 5.070 4.550 -0.000 0.000 0.338 142 Y C -0.314 175.494 175.900 -0.154 0.000 1.057 142 Y CA -0.577 57.470 58.100 -0.088 0.000 1.314 142 Y CB 0.509 38.930 38.460 -0.065 0.000 1.164 142 Y HN 0.120 nan 8.280 nan 0.000 0.509 143 V N 5.348 125.023 119.914 -0.397 0.000 2.623 143 V HA 0.335 4.454 4.120 -0.000 0.000 0.304 143 V C -0.168 175.670 176.094 -0.426 0.000 1.054 143 V CA -0.889 61.112 62.300 -0.498 0.000 0.882 143 V CB 1.655 33.062 31.823 -0.694 0.000 1.002 143 V HN 0.754 nan 8.190 nan 0.000 0.424 144 S N 3.501 118.973 115.700 -0.381 0.000 2.608 144 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 144 S C 0.914 175.444 174.600 -0.117 0.000 1.314 144 S CA 0.040 58.104 58.200 -0.227 0.000 0.992 144 S CB 0.541 63.639 63.200 -0.170 0.000 0.935 144 S HN 0.667 nan 8.310 nan 0.000 0.564 145 Y N 0.687 120.918 120.300 -0.115 0.000 2.224 145 Y HA -0.115 4.435 4.550 -0.000 0.000 0.289 145 Y C 1.980 177.873 175.900 -0.012 0.000 1.146 145 Y CA 1.716 59.790 58.100 -0.043 0.000 1.182 145 Y CB -0.160 38.291 38.460 -0.015 0.000 0.983 145 Y HN 0.565 nan 8.280 nan 0.000 0.524 146 I N 0.156 120.771 120.570 0.075 0.000 2.179 146 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 146 I C 1.721 177.824 176.117 -0.025 0.000 1.088 146 I CA 1.380 62.701 61.300 0.034 0.000 1.357 146 I CB -1.448 36.569 38.000 0.029 0.000 1.051 146 I HN 0.332 nan 8.210 nan 0.000 0.409 147 N N 1.021 119.672 118.700 -0.081 0.000 2.354 147 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 147 N C 1.863 177.306 175.510 -0.111 0.000 1.021 147 N CA 1.229 54.219 53.050 -0.100 0.000 0.887 147 N CB 0.060 38.430 38.487 -0.194 0.000 0.974 147 N HN 0.354 nan 8.380 nan 0.000 0.437 148 A N 0.818 123.518 122.820 -0.199 0.000 1.930 148 A HA 0.051 4.371 4.320 -0.000 0.000 0.215 148 A C 0.800 178.467 177.584 0.138 0.000 1.176 148 A CA 0.714 52.694 52.037 -0.095 0.000 0.632 148 A CB 0.036 18.919 19.000 -0.195 0.000 0.819 148 A HN 0.158 nan 8.150 nan 0.000 0.445 149 N N 0.501 119.179 118.700 -0.037 0.000 3.112 149 N HA 0.198 4.938 4.740 -0.000 0.000 0.270 149 N C -2.419 173.118 175.510 0.044 0.000 1.385 149 N CA -1.058 51.980 53.050 -0.021 0.000 0.986 149 N CB 1.179 39.496 38.487 -0.283 0.000 1.261 149 N HN 0.332 nan 8.380 nan 0.000 0.495 150 P HA 0.056 nan 4.420 nan 0.000 0.236 150 P C 0.979 178.305 177.300 0.044 0.000 1.177 150 P CA 0.754 63.866 63.100 0.021 0.000 0.773 150 P CB 0.828 32.474 31.700 -0.089 0.000 0.878 151 G N 1.446 110.301 108.800 0.093 0.000 2.498 151 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.245 151 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.245 151 G C 0.879 175.879 174.900 0.165 0.000 1.204 151 G CA 0.368 45.545 45.100 0.128 0.000 0.933 151 G HN 0.283 nan 8.290 nan 0.000 0.574 152 E N -0.045 120.244 120.200 0.149 0.000 2.130 152 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 152 E C 2.675 179.439 176.600 0.274 0.000 0.998 152 E CA 1.785 58.290 56.400 0.175 0.000 0.806 152 E CB -0.089 29.673 29.700 0.103 0.000 0.738 152 E HN 0.399 nan 8.360 nan 0.000 0.459 153 R N 0.033 120.622 120.500 0.149 0.000 2.073 153 R HA -0.014 4.325 4.340 -0.000 0.000 0.234 153 R C 1.572 177.804 176.300 -0.114 0.000 1.134 153 R CA 1.122 57.264 56.100 0.070 0.000 0.952 153 R CB -1.240 29.046 30.300 -0.022 0.000 0.850 153 R HN 0.374 nan 8.270 nan 0.000 0.433 154 G N -1.109 107.512 108.800 -0.299 0.000 2.584 154 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.229 154 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.229 154 G C -0.085 174.160 174.900 -1.092 0.000 1.320 154 G CA -0.316 44.239 45.100 -0.907 0.000 0.891 154 G HN 0.709 nan 8.290 nan 0.000 0.573 155 G N -1.280 106.394 108.800 -1.876 0.000 2.680 155 G HA2 0.699 4.659 3.960 -0.000 0.000 0.290 155 G HA3 0.699 4.659 3.960 -0.000 0.000 0.290 155 G C -0.851 173.255 174.900 -1.324 0.000 1.355 155 G CA -0.011 44.145 45.100 -1.573 0.000 0.903 155 G HN 0.736 nan 8.290 nan 0.000 0.474 156 E N -0.759 119.070 120.200 -0.617 0.000 2.232 156 E HA 0.521 4.871 4.350 -0.000 0.000 0.264 156 E C -1.013 175.483 176.600 -0.173 0.000 0.973 156 E CA -0.526 55.645 56.400 -0.382 0.000 0.849 156 E CB 1.974 31.499 29.700 -0.292 0.000 1.198 156 E HN 0.285 nan 8.360 nan 0.000 0.407 157 F N 0.207 120.107 119.950 -0.083 0.000 2.378 157 F HA 0.333 4.860 4.527 -0.000 0.000 0.325 157 F C 0.900 176.677 175.800 -0.038 0.000 1.097 157 F CA -0.097 57.913 58.000 0.017 0.000 1.079 157 F CB 1.771 40.774 39.000 0.005 0.000 1.240 157 F HN 0.213 nan 8.300 nan 0.000 0.519 158 T N 0.232 114.921 114.554 0.225 0.000 2.901 158 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 158 T C 0.101 174.913 174.700 0.187 0.000 1.084 158 T CA -0.855 61.330 62.100 0.142 0.000 1.008 158 T CB 0.996 69.925 68.868 0.101 0.000 1.170 158 T HN 0.686 nan 8.240 nan 0.000 0.509 159 N N 0.956 119.747 118.700 0.151 0.000 2.235 159 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 159 N C -0.014 175.611 175.510 0.192 0.000 1.122 159 N CA -0.354 52.804 53.050 0.181 0.000 0.845 159 N CB 0.213 38.767 38.487 0.112 0.000 1.004 159 N HN 0.689 nan 8.380 nan 0.000 0.499 160 T N -2.987 111.674 114.554 0.179 0.000 2.893 160 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 160 T C -1.415 173.417 174.700 0.220 0.000 1.028 160 T CA -0.797 61.408 62.100 0.174 0.000 0.995 160 T CB 2.018 70.949 68.868 0.107 0.000 1.051 160 T HN 0.138 nan 8.240 nan 0.000 0.470 161 Y N 2.515 122.866 120.300 0.084 0.000 2.345 161 Y HA 0.485 5.035 4.550 -0.000 0.000 0.331 161 Y C -0.513 175.415 175.900 0.046 0.000 0.959 161 Y CA -0.833 57.305 58.100 0.063 0.000 1.204 161 Y CB 0.976 39.476 38.460 0.067 0.000 1.135 161 Y HN 0.710 nan 8.280 nan 0.000 0.477 162 N N 8.547 127.081 118.700 -0.277 0.000 2.844 162 N HA 0.208 4.948 4.740 -0.000 0.000 0.268 162 N C -3.124 172.223 175.510 -0.273 0.000 1.574 162 N CA -1.187 51.754 53.050 -0.182 0.000 0.838 162 N CB 1.227 39.666 38.487 -0.080 0.000 1.177 162 N HN 0.461 nan 8.380 nan 0.000 0.495 163 P HA 0.180 nan 4.420 nan 0.000 0.282 163 P C -0.183 177.032 177.300 -0.141 0.000 1.262 163 P CA -0.218 62.693 63.100 -0.315 0.000 0.773 163 P CB 1.061 32.572 31.700 -0.315 0.000 0.879 164 S N 3.467 119.102 115.700 -0.108 0.000 4.087 164 S HA 0.059 4.529 4.470 -0.000 0.000 0.213 164 S C 1.378 175.948 174.600 -0.051 0.000 1.415 164 S CA -0.400 57.763 58.200 -0.062 0.000 0.893 164 S CB -0.961 62.213 63.200 -0.044 0.000 1.529 164 S HN 0.386 nan 8.310 nan 0.000 0.457 165 N N 2.040 120.711 118.700 -0.048 0.000 2.192 165 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 165 N C 1.598 177.078 175.510 -0.050 0.000 1.013 165 N CA 1.470 54.495 53.050 -0.043 0.000 0.863 165 N CB -0.312 38.160 38.487 -0.025 0.000 0.990 165 N HN 0.459 nan 8.380 nan 0.000 0.430 166 T N -0.640 113.889 114.554 -0.042 0.000 2.937 166 T HA -0.011 4.339 4.350 -0.000 0.000 0.260 166 T C 0.659 175.331 174.700 -0.047 0.000 1.051 166 T CA 0.534 62.609 62.100 -0.042 0.000 1.141 166 T CB 0.085 68.936 68.868 -0.029 0.000 0.879 166 T HN 0.212 nan 8.240 nan 0.000 0.459 167 D N -0.644 119.735 120.400 -0.035 0.000 2.392 167 D HA 0.627 5.266 4.640 -0.000 0.000 0.246 167 D C 0.156 176.464 176.300 0.015 0.000 1.013 167 D CA -0.569 53.422 54.000 -0.014 0.000 0.993 167 D CB 1.307 42.101 40.800 -0.009 0.000 1.219 167 D HN 0.002 nan 8.370 nan 0.000 0.538 168 A N 0.535 123.385 122.820 0.050 0.000 2.430 168 A HA 0.238 4.558 4.320 -0.000 0.000 0.243 168 A C 1.298 178.932 177.584 0.084 0.000 1.254 168 A CA 0.621 52.739 52.037 0.135 0.000 0.914 168 A CB -0.476 18.604 19.000 0.134 0.000 0.998 168 A HN 0.443 nan 8.150 nan 0.000 0.515 169 S N 0.197 115.919 115.700 0.036 0.000 2.310 169 S HA 0.003 4.473 4.470 -0.000 0.000 0.176 169 S C 1.153 175.752 174.600 -0.001 0.000 1.002 169 S CA 0.668 58.873 58.200 0.008 0.000 1.105 169 S CB -0.538 62.661 63.200 -0.002 0.000 0.852 169 S HN 0.253 nan 8.310 nan 0.000 0.475 170 E N 1.609 121.803 120.200 -0.009 0.000 2.516 170 E HA 0.116 4.466 4.350 -0.000 0.000 0.199 170 E C 1.706 178.292 176.600 -0.024 0.000 1.069 170 E CA 0.661 57.047 56.400 -0.022 0.000 0.876 170 E CB -0.687 28.997 29.700 -0.027 0.000 0.843 170 E HN 0.726 nan 8.360 nan 0.000 0.530 171 G N 0.663 109.467 108.800 0.005 0.000 2.777 171 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.211 171 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.211 171 G C 1.397 176.366 174.900 0.114 0.000 1.149 171 G CA -0.345 44.774 45.100 0.031 0.000 0.785 171 G HN 0.076 nan 8.290 nan 0.000 0.536 172 R N 0.640 121.181 120.500 0.070 0.000 2.978 172 R HA 0.252 4.592 4.340 -0.000 0.000 0.298 172 R C 0.023 176.202 176.300 -0.202 0.000 1.296 172 R CA -0.056 56.012 56.100 -0.053 0.000 1.181 172 R CB -0.406 29.822 30.300 -0.120 0.000 1.348 172 R HN 0.439 nan 8.270 nan 0.000 0.585 173 K N -1.415 118.882 120.400 -0.172 0.000 2.533 173 K HA 0.242 4.562 4.320 -0.000 0.000 0.284 173 K C -1.124 175.347 176.600 -0.216 0.000 1.025 173 K CA -0.927 55.198 56.287 -0.270 0.000 0.900 173 K CB 0.553 32.973 32.500 -0.134 0.000 1.519 173 K HN -0.250 nan 8.250 nan 0.000 0.432 174 F N 1.126 121.010 119.950 -0.109 0.000 2.484 174 F HA 0.278 4.805 4.527 -0.000 0.000 0.360 174 F C 0.905 176.626 175.800 -0.133 0.000 1.101 174 F CA -0.340 57.548 58.000 -0.187 0.000 1.251 174 F CB 0.990 39.752 39.000 -0.396 0.000 1.132 174 F HN 0.697 nan 8.300 nan 0.000 0.570 175 A N 3.426 126.311 122.820 0.108 0.000 3.004 175 A HA 0.543 4.863 4.320 -0.000 0.000 0.286 175 A C 0.620 178.241 177.584 0.061 0.000 1.632 175 A CA -0.324 51.759 52.037 0.078 0.000 1.339 175 A CB -1.111 17.985 19.000 0.160 0.000 1.136 175 A HN 0.826 nan 8.150 nan 0.000 0.577 176 A N 2.858 125.669 122.820 -0.015 0.000 3.030 176 A HA 0.375 4.695 4.320 -0.000 0.000 0.273 176 A C 0.284 177.967 177.584 0.165 0.000 1.841 176 A CA -0.070 51.880 52.037 -0.146 0.000 1.479 176 A CB -0.583 18.182 19.000 -0.392 0.000 1.048 176 A HN 0.793 nan 8.150 nan 0.000 0.612 177 L N 2.385 123.742 121.223 0.223 0.000 2.325 177 L HA 0.106 4.446 4.340 -0.000 0.000 0.284 177 L C 1.242 178.275 176.870 0.270 0.000 1.089 177 L CA -0.613 54.373 54.840 0.243 0.000 0.836 177 L CB 0.691 42.823 42.059 0.122 0.000 1.184 177 L HN 0.869 nan 8.230 nan 0.000 0.444 178 D N 4.332 124.908 120.400 0.294 0.000 2.137 178 D HA -0.364 4.276 4.640 -0.000 0.000 0.189 178 D C 1.620 177.913 176.300 -0.010 0.000 0.998 178 D CA 2.370 56.413 54.000 0.071 0.000 0.839 178 D CB -0.737 40.105 40.800 0.070 0.000 0.962 178 D HN 0.688 nan 8.370 nan 0.000 0.446 179 Y N 0.171 120.456 120.300 -0.024 0.000 2.403 179 Y HA 0.153 4.703 4.550 -0.000 0.000 0.291 179 Y C 1.797 177.678 175.900 -0.032 0.000 1.143 179 Y CA 0.617 58.697 58.100 -0.033 0.000 1.257 179 Y CB -0.441 38.014 38.460 -0.007 0.000 0.984 179 Y HN 0.050 nan 8.280 nan 0.000 0.550 180 L N 1.028 121.960 121.223 -0.485 0.000 2.857 180 L HA 0.258 4.598 4.340 -0.000 0.000 0.249 180 L C 0.453 177.232 176.870 -0.152 0.000 1.172 180 L CA -0.213 54.388 54.840 -0.398 0.000 0.980 180 L CB 0.105 41.825 42.059 -0.565 0.000 1.299 180 L HN 0.265 nan 8.230 nan 0.000 0.535 181 L N 0.496 121.680 121.223 -0.064 0.000 4.137 181 L HA -0.328 4.012 4.340 -0.000 0.000 0.421 181 L C 1.363 178.404 176.870 0.286 0.000 1.162 181 L CA 0.483 55.399 54.840 0.126 0.000 0.978 181 L CB -2.233 39.876 42.059 0.085 0.000 1.957 181 L HN 0.601 nan 8.230 nan 0.000 0.978 182 G N -1.620 107.269 108.800 0.149 0.000 2.205 182 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.269 182 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.269 182 G C 0.774 175.619 174.900 -0.093 0.000 0.977 182 G CA 0.974 46.065 45.100 -0.015 0.000 0.652 182 G HN 0.507 nan 8.290 nan 0.000 0.539 183 S N -1.009 114.653 115.700 -0.062 0.000 2.520 183 S HA 0.446 4.916 4.470 -0.000 0.000 0.219 183 S C 1.763 176.325 174.600 -0.064 0.000 1.028 183 S CA 1.083 59.245 58.200 -0.064 0.000 0.921 183 S CB 0.743 63.956 63.200 0.022 0.000 0.844 183 S HN 2.122 nan 8.310 nan 0.000 0.495 184 G N 1.845 110.584 108.800 -0.101 0.000 2.142 184 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.225 184 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.225 184 G C -0.087 174.751 174.900 -0.102 0.000 1.015 184 G CA 0.061 45.085 45.100 -0.126 0.000 0.716 184 G HN 1.128 nan 8.290 nan 0.000 0.508 185 V N -2.462 117.395 119.914 -0.095 0.000 2.709 185 V HA 0.811 4.931 4.120 -0.000 0.000 0.308 185 V C 0.520 176.561 176.094 -0.089 0.000 1.062 185 V CA -1.651 60.608 62.300 -0.067 0.000 0.901 185 V CB 1.945 33.753 31.823 -0.025 0.000 1.003 185 V HN 0.356 nan 8.190 nan 0.000 0.425 186 L N 3.997 125.181 121.223 -0.064 0.000 2.462 186 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 186 L C 1.896 178.731 176.870 -0.058 0.000 1.166 186 L CA 0.532 55.346 54.840 -0.044 0.000 0.880 186 L CB 1.246 43.312 42.059 0.011 0.000 1.142 186 L HN 1.003 nan 8.230 nan 0.000 0.473 187 A N 3.481 126.253 122.820 -0.081 0.000 2.070 187 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 187 A C 2.122 179.640 177.584 -0.111 0.000 1.159 187 A CA 1.457 53.394 52.037 -0.167 0.000 0.656 187 A CB -0.676 18.217 19.000 -0.178 0.000 0.800 187 A HN 0.970 nan 8.150 nan 0.000 0.453 188 G N -0.181 108.643 108.800 0.041 0.000 2.479 188 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 188 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 188 G C 1.012 176.054 174.900 0.238 0.000 1.115 188 G CA 0.883 46.088 45.100 0.175 0.000 0.757 188 G HN 0.566 nan 8.290 nan 0.000 0.560 189 N N 0.395 119.149 118.700 0.090 0.000 2.235 189 N HA 0.197 4.937 4.740 -0.000 0.000 0.209 189 N C 1.837 177.329 175.510 -0.030 0.000 1.122 189 N CA 0.480 53.579 53.050 0.081 0.000 0.845 189 N CB 0.605 39.090 38.487 -0.003 0.000 1.004 189 N HN 0.254 nan 8.380 nan 0.000 0.499 190 A N -0.101 122.562 122.820 -0.261 0.000 2.216 190 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 190 A C 1.138 178.458 177.584 -0.440 0.000 1.160 190 A CA 0.514 52.207 52.037 -0.572 0.000 0.725 190 A CB -0.757 17.377 19.000 -1.443 0.000 0.784 190 A HN 0.160 nan 8.150 nan 0.000 0.472 191 F N -0.370 119.500 119.950 -0.133 0.000 2.771 191 F HA -0.022 4.504 4.527 -0.000 0.000 0.299 191 F C 2.044 177.843 175.800 -0.003 0.000 1.177 191 F CA 0.902 58.775 58.000 -0.211 0.000 1.450 191 F CB -0.313 38.531 39.000 -0.260 0.000 1.114 191 F HN 0.176 nan 8.300 nan 0.000 0.587 192 V N -3.392 116.546 119.914 0.039 0.000 3.380 192 V HA -0.036 4.084 4.120 -0.000 0.000 0.268 192 V C 0.483 176.561 176.094 -0.027 0.000 1.168 192 V CA 0.350 62.627 62.300 -0.038 0.000 1.156 192 V CB -1.664 30.036 31.823 -0.206 0.000 0.785 192 V HN 0.186 nan 8.190 nan 0.000 0.487 193 Y N 1.407 121.835 120.300 0.214 0.000 2.432 193 Y HA 0.572 5.122 4.550 -0.000 0.000 0.322 193 Y C -1.988 174.050 175.900 0.230 0.000 1.246 193 Y CA -3.052 55.177 58.100 0.214 0.000 1.268 193 Y CB 0.822 39.380 38.460 0.163 0.000 1.276 193 Y HN -0.017 nan 8.280 nan 0.000 0.499 194 P HA 0.022 nan 4.420 nan 0.000 0.267 194 P C -1.142 176.188 177.300 0.050 0.000 1.209 194 P CA 0.834 63.917 63.100 -0.029 0.000 0.763 194 P CB 0.356 31.894 31.700 -0.270 0.000 0.816 195 H N 1.040 120.063 119.070 -0.078 0.000 2.990 195 H HA 0.530 5.086 4.556 -0.000 0.000 0.336 195 H C -1.354 173.853 175.328 -0.202 0.000 1.306 195 H CA -0.899 55.031 56.048 -0.197 0.000 1.118 195 H CB 1.512 31.118 29.762 -0.259 0.000 1.856 195 H HN 0.388 nan 8.280 nan 0.000 0.538 196 Q N 0.574 120.242 119.800 -0.220 0.000 2.553 196 Q HA 0.553 4.893 4.340 -0.000 0.000 0.293 196 Q C -0.859 175.054 176.000 -0.145 0.000 1.038 196 Q CA -1.042 54.664 55.803 -0.162 0.000 0.777 196 Q CB 3.557 32.193 28.738 -0.170 0.000 1.487 196 Q HN 0.532 nan 8.270 nan 0.000 0.426 197 I N 1.859 122.396 120.570 -0.055 0.000 2.406 197 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 197 I C -0.370 175.719 176.117 -0.046 0.000 0.999 197 I CA -0.627 60.649 61.300 -0.041 0.000 1.124 197 I CB 1.499 39.540 38.000 0.069 0.000 1.289 197 I HN 0.418 nan 8.210 nan 0.000 0.441 198 I N 5.576 126.106 120.570 -0.066 0.000 2.256 198 I HA 0.130 4.300 4.170 -0.000 0.000 0.294 198 I C 0.085 176.228 176.117 0.043 0.000 1.127 198 I CA -0.153 61.124 61.300 -0.038 0.000 1.247 198 I CB -0.165 37.786 38.000 -0.082 0.000 1.460 198 I HN 0.513 nan 8.210 nan 0.000 0.511 199 N N 6.277 125.008 118.700 0.053 0.000 2.420 199 N HA 0.225 4.965 4.740 -0.000 0.000 0.249 199 N C 0.769 176.324 175.510 0.075 0.000 1.033 199 N CA -0.184 52.920 53.050 0.090 0.000 0.944 199 N CB 1.339 39.867 38.487 0.069 0.000 1.113 199 N HN 0.521 nan 8.380 nan 0.000 0.502 200 L N 3.039 124.328 121.223 0.111 0.000 2.187 200 L HA -0.169 4.171 4.340 -0.000 0.000 0.213 200 L C 1.995 178.874 176.870 0.015 0.000 1.100 200 L CA 1.101 55.981 54.840 0.067 0.000 0.765 200 L CB -0.151 41.957 42.059 0.083 0.000 0.904 200 L HN 0.582 nan 8.230 nan 0.000 0.437 201 R N -1.873 118.639 120.500 0.021 0.000 2.313 201 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 201 R C 1.229 177.521 176.300 -0.013 0.000 0.958 201 R CA 0.966 57.062 56.100 -0.007 0.000 1.047 201 R CB -0.429 29.873 30.300 0.004 0.000 0.955 201 R HN -0.001 nan 8.270 nan 0.000 0.481 202 T N -0.494 114.058 114.554 -0.003 0.000 3.125 202 T HA 0.189 4.539 4.350 -0.000 0.000 0.252 202 T C -0.368 174.323 174.700 -0.015 0.000 0.981 202 T CA 0.300 62.396 62.100 -0.007 0.000 1.069 202 T CB 0.165 69.035 68.868 0.004 0.000 1.091 202 T HN 0.481 nan 8.240 nan 0.000 0.460 203 N N 1.619 120.312 118.700 -0.012 0.000 2.494 203 N HA 0.243 4.983 4.740 -0.000 0.000 0.270 203 N C -0.925 174.568 175.510 -0.028 0.000 1.285 203 N CA -0.553 52.483 53.050 -0.023 0.000 0.812 203 N CB 1.300 39.771 38.487 -0.027 0.000 1.557 203 N HN 0.164 nan 8.380 nan 0.000 0.487 204 N N -1.232 117.443 118.700 -0.042 0.000 2.181 204 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 204 N C -0.861 174.593 175.510 -0.092 0.000 1.182 204 N CA -0.080 52.937 53.050 -0.055 0.000 0.893 204 N CB 0.608 39.062 38.487 -0.056 0.000 1.032 204 N HN 0.368 nan 8.380 nan 0.000 0.513 205 S N -0.530 115.112 115.700 -0.098 0.000 2.568 205 S HA 0.853 5.323 4.470 -0.000 0.000 0.293 205 S C -1.220 173.269 174.600 -0.186 0.000 1.089 205 S CA -0.719 57.373 58.200 -0.180 0.000 0.945 205 S CB 1.858 65.049 63.200 -0.014 0.000 1.077 205 S HN 0.441 nan 8.310 nan 0.000 0.485 206 A N 1.628 124.263 122.820 -0.309 0.000 2.356 206 A HA 0.776 5.096 4.320 -0.000 0.000 0.310 206 A C -0.710 176.748 177.584 -0.209 0.000 1.075 206 A CA -0.656 51.244 52.037 -0.228 0.000 0.746 206 A CB 1.126 19.983 19.000 -0.238 0.000 1.221 206 A HN 0.595 nan 8.150 nan 0.000 0.443 207 T N 2.995 117.503 114.554 -0.078 0.000 2.864 207 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 207 T C -0.648 173.996 174.700 -0.093 0.000 1.011 207 T CA 0.096 62.200 62.100 0.007 0.000 0.975 207 T CB 0.182 69.105 68.868 0.092 0.000 0.962 207 T HN 0.461 nan 8.240 nan 0.000 0.448 208 I N 3.211 123.695 120.570 -0.142 0.000 2.410 208 I HA 0.403 4.573 4.170 -0.000 0.000 0.286 208 I C -0.330 175.625 176.117 -0.270 0.000 1.009 208 I CA -1.104 60.062 61.300 -0.224 0.000 1.111 208 I CB 1.862 39.706 38.000 -0.261 0.000 1.262 208 I HN 0.268 nan 8.210 nan 0.000 0.443 209 V N 7.344 127.051 119.914 -0.345 0.000 2.432 209 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 209 V C -0.028 175.765 176.094 -0.501 0.000 1.043 209 V CA -0.519 61.497 62.300 -0.473 0.000 0.925 209 V CB 1.918 33.287 31.823 -0.758 0.000 0.985 209 V HN 0.426 nan 8.190 nan 0.000 0.466 210 V N 8.135 127.752 119.914 -0.495 0.000 2.540 210 V HA 0.557 4.677 4.120 -0.000 0.000 0.302 210 V C -2.071 173.831 176.094 -0.320 0.000 1.035 210 V CA -1.781 60.194 62.300 -0.541 0.000 0.873 210 V CB 2.960 34.186 31.823 -0.996 0.000 0.992 210 V HN 0.776 nan 8.190 nan 0.000 0.428 211 P HA 0.152 nan 4.420 nan 0.000 0.282 211 P C -1.191 176.275 177.300 0.276 0.000 1.287 211 P CA -0.480 62.653 63.100 0.055 0.000 0.792 211 P CB 0.766 32.542 31.700 0.127 0.000 1.163 212 Y N 0.175 120.538 120.300 0.106 0.000 2.465 212 Y HA 0.293 4.843 4.550 -0.000 0.000 0.331 212 Y C -0.518 175.485 175.900 0.172 0.000 1.102 212 Y CA 0.457 58.647 58.100 0.150 0.000 1.358 212 Y CB 0.161 38.614 38.460 -0.011 0.000 1.213 212 Y HN -0.022 nan 8.280 nan 0.000 0.525 213 V N 7.744 127.446 119.914 -0.352 0.000 2.531 213 V HA 0.461 4.581 4.120 -0.000 0.000 0.301 213 V C -0.476 175.255 176.094 -0.605 0.000 1.034 213 V CA -0.916 61.190 62.300 -0.324 0.000 0.865 213 V CB 1.601 33.246 31.823 -0.297 0.000 0.995 213 V HN 0.942 nan 8.190 nan 0.000 0.424 214 N N 1.384 119.899 118.700 -0.308 0.000 3.261 214 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 214 N C 0.412 175.897 175.510 -0.043 0.000 1.498 214 N CA 0.212 53.139 53.050 -0.205 0.000 0.884 214 N CB 2.204 40.608 38.487 -0.137 0.000 1.428 214 N HN 0.507 nan 8.380 nan 0.000 0.517 215 S N -0.233 115.475 115.700 0.012 0.000 2.593 215 S HA 0.354 4.824 4.470 -0.000 0.000 0.217 215 S C 0.658 175.296 174.600 0.063 0.000 0.966 215 S CA -0.129 58.090 58.200 0.032 0.000 0.914 215 S CB -0.098 63.120 63.200 0.030 0.000 0.776 215 S HN 0.320 nan 8.310 nan 0.000 0.523 216 L N -0.338 120.947 121.223 0.104 0.000 2.283 216 L HA 0.472 4.812 4.340 -0.000 0.000 0.259 216 L C 1.107 178.077 176.870 0.166 0.000 1.027 216 L CA -1.027 53.884 54.840 0.119 0.000 0.828 216 L CB 1.554 43.690 42.059 0.128 0.000 1.380 216 L HN -0.134 nan 8.230 nan 0.000 0.425 217 V N -0.005 119.966 119.914 0.095 0.000 2.255 217 V HA 0.014 4.134 4.120 -0.000 0.000 0.243 217 V C 0.533 176.568 176.094 -0.099 0.000 1.038 217 V CA 1.282 63.602 62.300 0.034 0.000 1.008 217 V CB -0.002 31.815 31.823 -0.009 0.000 0.645 217 V HN 0.536 nan 8.190 nan 0.000 0.449 218 I N -0.541 119.968 120.570 -0.101 0.000 2.785 218 I HA 0.585 4.755 4.170 -0.000 0.000 0.302 218 I C -1.330 174.780 176.117 -0.011 0.000 1.069 218 I CA -0.496 60.678 61.300 -0.211 0.000 1.045 218 I CB 2.319 40.188 38.000 -0.219 0.000 1.236 218 I HN 0.166 nan 8.210 nan 0.000 0.429 219 D N 3.990 124.421 120.400 0.052 0.000 2.614 219 D HA 0.307 4.947 4.640 -0.000 0.000 0.264 219 D C -1.521 174.761 176.300 -0.031 0.000 1.092 219 D CA -0.305 53.741 54.000 0.076 0.000 1.071 219 D CB 2.321 43.263 40.800 0.237 0.000 1.443 219 D HN 0.568 nan 8.370 nan 0.000 0.528 220 C N 2.450 121.704 119.300 -0.077 0.000 2.349 220 C HA 0.321 4.781 4.460 -0.000 0.000 0.348 220 C C 1.980 177.023 174.990 0.088 0.000 1.223 220 C CA -0.298 58.641 59.018 -0.132 0.000 1.746 220 C CB -1.800 25.812 27.740 -0.213 0.000 2.360 220 C HN 0.542 nan 8.230 nan 0.000 0.533 221 M N 4.362 124.031 119.600 0.116 0.000 2.460 221 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 221 M C 2.157 178.570 176.300 0.189 0.000 1.071 221 M CA 1.512 56.916 55.300 0.173 0.000 1.096 221 M CB -0.197 32.503 32.600 0.167 0.000 1.408 221 M HN 0.914 nan 8.290 nan 0.000 0.463 222 A N 0.402 123.352 122.820 0.217 0.000 2.119 222 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 222 A C 2.066 179.866 177.584 0.361 0.000 1.152 222 A CA 1.109 53.346 52.037 0.332 0.000 0.708 222 A CB -0.169 19.038 19.000 0.345 0.000 0.805 222 A HN 0.406 nan 8.150 nan 0.000 0.460 223 K N -1.348 119.215 120.400 0.272 0.000 2.063 223 K HA 0.072 4.392 4.320 -0.000 0.000 0.204 223 K C 0.553 177.296 176.600 0.237 0.000 1.039 223 K CA 0.581 57.014 56.287 0.243 0.000 0.957 223 K CB -0.041 32.561 32.500 0.171 0.000 0.764 223 K HN 0.624 nan 8.250 nan 0.000 0.447 224 H N 1.075 120.221 119.070 0.127 0.000 2.481 224 H HA 0.226 4.782 4.556 -0.000 0.000 0.333 224 H C -0.943 174.447 175.328 0.103 0.000 1.066 224 H CA -0.817 55.287 56.048 0.094 0.000 1.209 224 H CB 0.838 30.645 29.762 0.074 0.000 1.445 224 H HN 0.047 nan 8.280 nan 0.000 0.488 225 N N 4.663 123.557 118.700 0.323 0.000 2.437 225 N HA -0.008 4.732 4.740 -0.000 0.000 0.243 225 N C 0.270 175.742 175.510 -0.064 0.000 1.041 225 N CA -0.229 52.908 53.050 0.145 0.000 0.940 225 N CB 0.948 39.535 38.487 0.167 0.000 1.133 225 N HN 0.715 nan 8.380 nan 0.000 0.506 226 N N 1.099 119.657 118.700 -0.237 0.000 2.142 226 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 226 N C -0.090 175.176 175.510 -0.406 0.000 1.023 226 N CA 1.226 53.975 53.050 -0.503 0.000 0.852 226 N CB 0.144 38.333 38.487 -0.498 0.000 0.998 226 N HN 0.495 nan 8.380 nan 0.000 0.424 227 W N 0.033 121.296 121.300 -0.062 0.000 2.761 227 W HA 0.595 5.255 4.660 -0.000 0.000 0.340 227 W C 0.085 176.612 176.519 0.014 0.000 1.072 227 W CA -0.845 56.477 57.345 -0.039 0.000 1.215 227 W CB 1.743 31.174 29.460 -0.050 0.000 1.420 227 W HN -0.152 nan 8.180 nan 0.000 0.519 228 G N 2.289 111.275 108.800 0.310 0.000 2.544 228 G HA2 0.692 4.652 3.960 -0.000 0.000 0.313 228 G HA3 0.692 4.652 3.960 -0.000 0.000 0.313 228 G C -1.371 173.635 174.900 0.177 0.000 1.316 228 G CA -0.838 44.449 45.100 0.310 0.000 0.944 228 G HN 0.441 nan 8.290 nan 0.000 0.489 229 I N 2.238 122.974 120.570 0.277 0.000 2.342 229 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 229 I C 0.192 176.542 176.117 0.388 0.000 1.010 229 I CA -0.834 60.614 61.300 0.246 0.000 1.308 229 I CB 1.632 39.783 38.000 0.252 0.000 1.400 229 I HN 0.284 nan 8.210 nan 0.000 0.488 230 V N 6.881 126.946 119.914 0.251 0.000 2.656 230 V HA 0.645 4.765 4.120 -0.000 0.000 0.307 230 V C -0.752 175.549 176.094 0.346 0.000 1.051 230 V CA -0.450 62.068 62.300 0.364 0.000 0.893 230 V CB 1.955 33.875 31.823 0.162 0.000 0.999 230 V HN 0.592 nan 8.190 nan 0.000 0.426 231 I N 6.394 127.219 120.570 0.425 0.000 2.439 231 I HA 0.463 4.633 4.170 -0.000 0.000 0.283 231 I C -0.710 175.568 176.117 0.268 0.000 1.023 231 I CA -0.418 61.073 61.300 0.318 0.000 1.100 231 I CB 1.698 39.913 38.000 0.359 0.000 1.238 231 I HN 0.469 nan 8.210 nan 0.000 0.445 232 L N 7.516 128.815 121.223 0.127 0.000 2.322 232 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 232 L C -2.477 174.418 176.870 0.043 0.000 1.014 232 L CA -2.022 52.827 54.840 0.015 0.000 0.815 232 L CB 1.799 43.823 42.059 -0.058 0.000 1.247 232 L HN 0.228 nan 8.230 nan 0.000 0.421 233 P HA 0.133 nan 4.420 nan 0.000 0.268 233 P C 0.616 178.025 177.300 0.182 0.000 1.282 233 P CA 0.027 63.215 63.100 0.145 0.000 0.880 233 P CB 0.439 32.341 31.700 0.337 0.000 0.971 234 L N 1.856 123.192 121.223 0.189 0.000 2.131 234 L HA 0.082 4.422 4.340 -0.000 0.000 0.206 234 L C 1.185 178.171 176.870 0.193 0.000 1.087 234 L CA 0.809 55.767 54.840 0.196 0.000 0.767 234 L CB -0.358 41.843 42.059 0.236 0.000 0.917 234 L HN 0.256 nan 8.230 nan 0.000 0.441 235 A N -0.045 122.914 122.820 0.231 0.000 2.318 235 A HA 0.636 4.956 4.320 -0.000 0.000 0.324 235 A C -2.464 175.304 177.584 0.307 0.000 1.170 235 A CA -1.502 50.667 52.037 0.220 0.000 0.810 235 A CB 0.588 19.700 19.000 0.186 0.000 1.198 235 A HN -0.128 nan 8.150 nan 0.000 0.484 236 P HA 0.222 nan 4.420 nan 0.000 0.272 236 P C -0.358 176.997 177.300 0.092 0.000 1.230 236 P CA -0.414 62.835 63.100 0.249 0.000 0.788 236 P CB 0.451 32.235 31.700 0.141 0.000 0.949 237 L N 1.884 122.997 121.223 -0.183 0.000 2.410 237 L HA 0.476 4.816 4.340 -0.000 0.000 0.273 237 L C -0.384 176.327 176.870 -0.266 0.000 1.144 237 L CA 0.164 54.623 54.840 -0.636 0.000 0.863 237 L CB -0.962 40.278 42.059 -1.364 0.000 1.140 237 L HN 0.438 nan 8.230 nan 0.000 0.463 238 A N 6.119 128.832 122.820 -0.178 0.000 2.455 238 A HA 0.635 4.955 4.320 -0.000 0.000 0.300 238 A C -1.485 176.068 177.584 -0.051 0.000 1.040 238 A CA -0.507 51.486 52.037 -0.074 0.000 0.697 238 A CB 0.803 19.789 19.000 -0.023 0.000 1.265 238 A HN 0.718 nan 8.150 nan 0.000 0.407 239 F N 1.883 121.671 119.950 -0.270 0.000 2.551 239 F HA 0.526 5.053 4.527 -0.000 0.000 0.316 239 F C 1.130 176.806 175.800 -0.207 0.000 1.089 239 F CA -0.622 57.141 58.000 -0.396 0.000 0.915 239 F CB 2.265 40.916 39.000 -0.582 0.000 1.186 239 F HN 0.756 nan 8.300 nan 0.000 0.456 240 A N 3.785 126.563 122.820 -0.071 0.000 1.917 240 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 240 A C 1.852 179.230 177.584 -0.344 0.000 1.182 240 A CA 2.262 54.183 52.037 -0.193 0.000 0.633 240 A CB -0.998 17.921 19.000 -0.135 0.000 0.819 240 A HN 0.908 nan 8.150 nan 0.000 0.448 241 A N -1.080 121.349 122.820 -0.652 0.000 1.865 241 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 241 A C 1.358 178.752 177.584 -0.316 0.000 1.315 241 A CA 1.305 53.050 52.037 -0.487 0.000 0.605 241 A CB -1.136 17.494 19.000 -0.617 0.000 0.984 241 A HN 0.382 nan 8.150 nan 0.000 0.470 242 T N 1.331 115.700 114.554 -0.310 0.000 2.884 242 T HA 0.332 4.682 4.350 -0.000 0.000 0.298 242 T C 1.233 175.879 174.700 -0.091 0.000 0.998 242 T CA 0.370 62.382 62.100 -0.146 0.000 1.124 242 T CB 1.299 70.120 68.868 -0.078 0.000 0.931 242 T HN 0.513 nan 8.240 nan 0.000 0.531 243 S N 0.725 116.390 115.700 -0.058 0.000 2.607 243 S HA -0.006 4.464 4.470 -0.000 0.000 0.224 243 S C 1.065 175.658 174.600 -0.011 0.000 0.969 243 S CA -0.140 58.040 58.200 -0.034 0.000 0.927 243 S CB -0.200 62.984 63.200 -0.027 0.000 0.772 243 S HN 0.704 nan 8.310 nan 0.000 0.533 244 S N 1.399 117.098 115.700 -0.001 0.000 2.078 244 S HA 0.572 5.042 4.470 -0.000 0.000 0.168 244 S C -2.880 171.744 174.600 0.040 0.000 1.542 244 S CA -1.268 56.946 58.200 0.022 0.000 1.223 244 S CB 0.257 63.474 63.200 0.028 0.000 1.152 244 S HN 0.132 nan 8.310 nan 0.000 0.452 245 P HA 0.423 nan 4.420 nan 0.000 0.274 245 P C -0.741 176.601 177.300 0.071 0.000 1.246 245 P CA -0.385 62.766 63.100 0.084 0.000 0.795 245 P CB 0.442 32.185 31.700 0.072 0.000 1.006 246 Q N 0.215 120.076 119.800 0.102 0.000 2.281 246 Q HA 0.537 4.877 4.340 -0.000 0.000 0.263 246 Q C -2.102 173.964 176.000 0.110 0.000 0.989 246 Q CA -0.587 55.281 55.803 0.110 0.000 0.852 246 Q CB 1.745 30.554 28.738 0.118 0.000 1.337 246 Q HN 0.155 nan 8.270 nan 0.000 0.418 247 V N 4.880 124.873 119.914 0.131 0.000 2.656 247 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 247 V C -2.404 173.781 176.094 0.151 0.000 1.051 247 V CA -1.890 60.477 62.300 0.112 0.000 0.893 247 V CB 2.093 33.968 31.823 0.086 0.000 0.999 247 V HN 0.746 nan 8.190 nan 0.000 0.426 248 P HA 0.412 nan 4.420 nan 0.000 0.275 248 P C -0.878 176.412 177.300 -0.018 0.000 1.227 248 P CA -0.036 63.081 63.100 0.029 0.000 0.781 248 P CB 0.621 32.321 31.700 -0.001 0.000 0.906 249 I N 2.094 122.591 120.570 -0.120 0.000 2.389 249 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 249 I C -0.050 175.925 176.117 -0.237 0.000 0.999 249 I CA -0.222 60.937 61.300 -0.236 0.000 1.129 249 I CB 1.765 39.482 38.000 -0.472 0.000 1.288 249 I HN 0.157 nan 8.210 nan 0.000 0.444 250 T N 5.473 119.893 114.554 -0.222 0.000 2.807 250 T HA 0.463 4.813 4.350 -0.000 0.000 0.279 250 T C -0.346 174.179 174.700 -0.290 0.000 0.993 250 T CA -0.507 61.465 62.100 -0.213 0.000 0.970 250 T CB 2.126 70.905 68.868 -0.148 0.000 0.950 250 T HN 0.139 nan 8.240 nan 0.000 0.441 251 V N 3.837 123.539 119.914 -0.353 0.000 2.347 251 V HA 0.448 4.567 4.120 -0.000 0.000 0.280 251 V C 0.061 175.977 176.094 -0.297 0.000 1.021 251 V CA -0.516 61.515 62.300 -0.449 0.000 0.847 251 V CB 1.536 32.855 31.823 -0.840 0.000 0.990 251 V HN 1.011 nan 8.190 nan 0.000 0.444 252 T N 6.716 121.156 114.554 -0.190 0.000 2.786 252 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 252 T C -0.474 174.262 174.700 0.060 0.000 0.992 252 T CA -0.315 61.752 62.100 -0.055 0.000 0.954 252 T CB 0.880 69.704 68.868 -0.075 0.000 0.934 252 T HN 0.265 nan 8.240 nan 0.000 0.440 253 I N 2.620 123.249 120.570 0.097 0.000 2.474 253 I HA 0.710 4.880 4.170 -0.000 0.000 0.294 253 I C 0.065 176.256 176.117 0.125 0.000 1.005 253 I CA -1.393 59.953 61.300 0.076 0.000 1.113 253 I CB 1.300 39.243 38.000 -0.095 0.000 1.289 253 I HN 0.684 nan 8.210 nan 0.000 0.436 254 A N 8.479 131.262 122.820 -0.061 0.000 2.319 254 A HA 0.838 5.158 4.320 -0.000 0.000 0.310 254 A C -2.629 174.847 177.584 -0.180 0.000 1.152 254 A CA -1.433 50.392 52.037 -0.354 0.000 0.783 254 A CB 1.286 19.589 19.000 -1.161 0.000 1.184 254 A HN 0.454 nan 8.150 nan 0.000 0.474 255 P HA 0.507 nan 4.420 nan 0.000 0.274 255 P C -0.712 176.463 177.300 -0.209 0.000 1.246 255 P CA -0.011 62.997 63.100 -0.155 0.000 0.795 255 P CB 0.891 32.500 31.700 -0.151 0.000 1.006 256 M N -1.554 117.880 119.600 -0.277 0.000 2.471 256 M HA 0.393 4.873 4.480 -0.000 0.000 0.284 256 M C -0.854 175.269 176.300 -0.294 0.000 1.203 256 M CA -0.743 54.427 55.300 -0.216 0.000 0.915 256 M CB 1.353 33.844 32.600 -0.181 0.000 1.734 256 M HN 0.251 nan 8.290 nan 0.000 0.485 257 C N 0.820 119.928 119.300 -0.320 0.000 4.056 257 C HA -0.098 4.362 4.460 -0.000 0.000 0.302 257 C C 0.857 175.443 174.990 -0.675 0.000 1.356 257 C CA 0.986 59.537 59.018 -0.777 0.000 2.074 257 C CB -3.294 23.904 27.740 -0.903 0.000 1.328 257 C HN 1.041 nan 8.230 nan 0.000 0.684 258 T N -0.497 113.865 114.554 -0.320 0.000 2.780 258 T HA 0.580 4.930 4.350 -0.000 0.000 0.294 258 T C -0.372 174.148 174.700 -0.299 0.000 0.949 258 T CA -0.134 61.798 62.100 -0.280 0.000 1.074 258 T CB 1.515 70.423 68.868 0.067 0.000 0.910 258 T HN 0.826 nan 8.240 nan 0.000 0.501 259 E N 2.105 121.904 120.200 -0.668 0.000 2.366 259 E HA 0.629 4.979 4.350 -0.000 0.000 0.278 259 E C -1.792 174.253 176.600 -0.925 0.000 0.923 259 E CA -1.113 55.005 56.400 -0.471 0.000 0.761 259 E CB 1.558 31.169 29.700 -0.147 0.000 1.231 259 E HN 0.543 nan 8.360 nan 0.000 0.443 260 F N 0.729 120.523 119.950 -0.260 0.000 2.578 260 F HA 0.476 5.002 4.527 -0.000 0.000 0.311 260 F C -0.425 175.187 175.800 -0.313 0.000 1.094 260 F CA -0.714 57.035 58.000 -0.417 0.000 0.923 260 F CB 2.488 40.903 39.000 -0.975 0.000 1.230 260 F HN 0.448 nan 8.300 nan 0.000 0.450 261 N N -0.470 118.260 118.700 0.049 0.000 2.312 261 N HA 0.658 5.398 4.740 -0.000 0.000 0.296 261 N C -0.496 175.199 175.510 0.307 0.000 1.193 261 N CA -0.480 52.663 53.050 0.155 0.000 0.773 261 N CB 2.086 40.626 38.487 0.089 0.000 1.435 261 N HN 0.978 nan 8.380 nan 0.000 0.484 262 G N 0.704 109.688 108.800 0.308 0.000 2.531 262 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.283 262 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.283 262 G C -0.770 174.314 174.900 0.307 0.000 1.068 262 G CA -0.473 44.810 45.100 0.304 0.000 1.273 262 G HN 0.414 nan 8.290 nan 0.000 0.532 263 L N 0.692 122.050 121.223 0.225 0.000 2.416 263 L HA 0.850 5.190 4.340 -0.000 0.000 0.272 263 L C 0.755 177.651 176.870 0.044 0.000 1.161 263 L CA 0.233 55.086 54.840 0.023 0.000 0.845 263 L CB 0.489 42.524 42.059 -0.040 0.000 1.119 263 L HN 0.718 nan 8.230 nan 0.000 0.464 264 R N 2.030 122.551 120.500 0.034 0.000 3.006 264 R HA 0.429 4.769 4.340 -0.000 0.000 0.261 264 R C -0.817 175.527 176.300 0.072 0.000 1.113 264 R CA -0.952 55.175 56.100 0.045 0.000 0.973 264 R CB 0.062 30.381 30.300 0.031 0.000 1.341 264 R HN 0.678 nan 8.270 nan 0.000 0.437 265 N N 1.432 120.148 118.700 0.026 0.000 2.344 265 N HA -0.057 4.682 4.740 -0.000 0.000 0.236 265 N C -0.186 175.206 175.510 -0.196 0.000 1.279 265 N CA -0.111 52.920 53.050 -0.031 0.000 0.882 265 N CB 1.002 39.463 38.487 -0.044 0.000 1.110 265 N HN 0.495 nan 8.380 nan 0.000 0.436 266 I N 0.192 120.476 120.570 -0.477 0.000 2.588 266 I HA -0.032 4.138 4.170 -0.000 0.000 0.283 266 I C -0.062 175.849 176.117 -0.342 0.000 1.119 266 I CA -0.096 60.781 61.300 -0.704 0.000 1.419 266 I CB 0.466 37.792 38.000 -1.124 0.000 1.394 266 I HN 0.455 nan 8.210 nan 0.000 0.562 267 T N 7.355 121.771 114.554 -0.229 0.000 2.752 267 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 267 T C -0.215 174.264 174.700 -0.368 0.000 0.923 267 T CA -0.292 61.713 62.100 -0.158 0.000 1.112 267 T CB 0.272 69.181 68.868 0.069 0.000 0.884 267 T HN 0.340 nan 8.240 nan 0.000 0.525 268 V N 8.050 127.784 119.914 -0.301 0.000 2.313 268 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 268 V C -1.327 174.642 176.094 -0.208 0.000 1.017 268 V CA -1.515 60.589 62.300 -0.327 0.000 0.823 268 V CB 0.823 32.488 31.823 -0.263 0.000 1.010 268 V HN 0.768 nan 8.190 nan 0.000 0.443 269 P HA 0.372 nan 4.420 nan 0.000 0.289 269 P C -0.176 177.097 177.300 -0.045 0.000 1.299 269 P CA -0.316 62.655 63.100 -0.216 0.000 0.766 269 P CB 0.954 32.449 31.700 -0.341 0.000 1.226 270 V N -1.066 118.755 119.914 -0.155 0.000 2.763 270 V HA 0.309 4.429 4.120 -0.000 0.000 0.306 270 V C 0.370 176.461 176.094 -0.004 0.000 1.059 270 V CA 0.157 62.386 62.300 -0.119 0.000 1.138 270 V CB -0.495 31.225 31.823 -0.173 0.000 0.940 270 V HN 0.895 nan 8.190 nan 0.000 0.489 271 H N 2.011 121.076 119.070 -0.007 0.000 2.947 271 H HA 0.701 5.257 4.556 -0.000 0.000 0.290 271 H C -1.117 174.218 175.328 0.013 0.000 1.430 271 H CA -1.096 54.962 56.048 0.018 0.000 1.189 271 H CB 1.915 31.672 29.762 -0.008 0.000 1.875 271 H HN 0.707 nan 8.280 nan 0.000 0.568 272 Q N 0.000 119.888 119.800 0.147 0.000 2.315 272 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 272 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 272 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481