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 1xkp_1_A DATA FIRST_RESID 33 DATA SEQUENCE QFRGESVQIV SGTLQSIADM AEEVTXXXXX XXELSLDXRX LSDSQARVSD DATA SEQUENCE VEEQVNQYLS XVPELEQXQN VSELLSLLSN SPNISLSQLX AYLEGXSEEP DATA SEQUENCE SEQFXMLCGL RDALXGRPEL AHLSHLVEQA LVSMAEEQGE TIVLGARITP DATA SEQUENCE EAYRESQSGV NPLQPLRDTY RDAVMGYQGI YAIWSDLQXR FPNGDIDSVI DATA SEQUENCE LFLQXALSAD LQSQQSGSGR EXLGIVISDL QXLXEFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 33 Q HA 0.000 nan 4.340 nan 0.000 0.214 33 Q C 0.000 176.104 176.000 0.173 0.000 1.003 33 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 33 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 34 F N 2.119 122.069 119.950 -0.001 0.000 2.653 34 F HA 0.503 5.030 4.527 0.000 0.000 0.327 34 F C -0.003 175.796 175.800 -0.001 0.000 1.195 34 F CA -0.303 57.697 58.000 -0.001 0.000 0.993 34 F CB 1.315 40.315 39.000 -0.001 0.000 1.259 34 F HN 0.775 nan 8.300 nan 0.000 0.478 35 R N 4.173 124.273 120.500 -0.667 0.000 3.322 35 R HA -0.210 4.130 4.340 0.000 0.000 0.253 35 R C 1.010 177.191 176.300 -0.198 0.000 0.987 35 R CA 0.982 56.791 56.100 -0.484 0.000 0.666 35 R CB -1.874 28.060 30.300 -0.610 0.000 1.072 35 R HN 1.550 nan 8.270 nan 0.000 0.447 36 G N -0.216 108.509 108.800 -0.125 0.000 2.179 36 G HA2 -0.384 3.576 3.960 0.000 0.000 0.260 36 G HA3 -0.384 3.576 3.960 0.000 0.000 0.260 36 G C -0.060 174.828 174.900 -0.020 0.000 0.977 36 G CA 0.569 45.633 45.100 -0.059 0.000 0.641 36 G HN 0.572 nan 8.290 nan 0.000 0.533 37 E N 1.075 121.276 120.200 0.003 0.000 2.197 37 E HA 0.578 4.928 4.350 0.000 0.000 0.281 37 E C 0.275 176.905 176.600 0.051 0.000 0.995 37 E CA -0.366 56.055 56.400 0.036 0.000 0.808 37 E CB 0.607 30.348 29.700 0.069 0.000 1.093 37 E HN 0.158 nan 8.360 nan 0.000 0.394 38 S N 2.076 117.798 115.700 0.037 0.000 2.562 38 S HA 0.242 4.712 4.470 0.000 0.000 0.281 38 S C -0.586 174.041 174.600 0.045 0.000 1.333 38 S CA -0.524 57.698 58.200 0.037 0.000 1.052 38 S CB 1.069 64.283 63.200 0.024 0.000 0.884 38 S HN 0.377 nan 8.310 nan 0.000 0.506 39 V N 2.947 122.887 119.914 0.045 0.000 2.733 39 V HA 0.612 4.732 4.120 0.000 0.000 0.306 39 V C -0.657 175.454 176.094 0.027 0.000 1.084 39 V CA -0.678 61.646 62.300 0.040 0.000 0.905 39 V CB 1.987 33.843 31.823 0.054 0.000 1.010 39 V HN 0.781 nan 8.190 nan 0.000 0.424 40 Q N 2.622 122.432 119.800 0.017 0.000 2.391 40 Q HA 0.585 4.925 4.340 0.000 0.000 0.279 40 Q C -1.192 174.812 176.000 0.006 0.000 1.028 40 Q CA -0.467 55.343 55.803 0.012 0.000 0.836 40 Q CB 2.311 31.055 28.738 0.011 0.000 1.414 40 Q HN 0.803 nan 8.270 nan 0.000 0.397 41 I N 2.240 122.812 120.570 0.004 0.000 2.813 41 I HA 0.298 4.468 4.170 0.000 0.000 0.287 41 I C -0.844 175.273 176.117 0.001 0.000 1.196 41 I CA -0.145 61.155 61.300 0.001 0.000 1.421 41 I CB 0.560 38.560 38.000 -0.000 0.000 1.365 41 I HN 0.461 nan 8.210 nan 0.000 0.591 42 V N 6.908 126.822 119.914 -0.001 0.000 2.540 42 V HA 0.413 4.533 4.120 0.000 0.000 0.302 42 V C -0.145 175.948 176.094 -0.001 0.000 1.035 42 V CA -0.335 61.965 62.300 -0.000 0.000 0.873 42 V CB 1.875 33.698 31.823 -0.000 0.000 0.992 42 V HN 0.870 nan 8.190 nan 0.000 0.428 43 S N 1.950 117.649 115.700 -0.001 0.000 2.786 43 S HA 0.998 5.468 4.470 0.000 0.000 0.307 43 S C 0.226 174.825 174.600 -0.001 0.000 1.121 43 S CA 0.061 58.261 58.200 -0.001 0.000 0.975 43 S CB 1.778 64.977 63.200 -0.001 0.000 1.220 43 S HN 1.678 nan 8.310 nan 0.000 0.550 44 G N 0.461 109.260 108.800 -0.001 0.000 2.498 44 G HA2 -0.003 3.957 3.960 0.000 0.000 0.651 44 G HA3 -0.003 3.957 3.960 0.000 0.000 0.651 44 G C -0.244 174.655 174.900 -0.002 0.000 1.284 44 G CA -0.398 44.702 45.100 -0.001 0.000 0.950 44 G HN 0.941 nan 8.290 nan 0.000 0.511 45 T N 0.379 114.932 114.554 -0.001 0.000 2.793 45 T HA 0.474 4.824 4.350 0.000 0.000 0.289 45 T C 0.468 175.167 174.700 -0.002 0.000 0.956 45 T CA 0.505 62.604 62.100 -0.002 0.000 1.177 45 T CB -0.686 68.181 68.868 -0.001 0.000 0.897 45 T HN 0.722 nan 8.240 nan 0.000 0.533 46 L N 3.880 125.101 121.223 -0.002 0.000 2.303 46 L HA 0.656 4.996 4.340 0.000 0.000 0.266 46 L C -0.160 176.709 176.870 -0.003 0.000 1.011 46 L CA -1.132 53.706 54.840 -0.003 0.000 0.818 46 L CB 2.288 44.345 42.059 -0.003 0.000 1.326 46 L HN 0.535 nan 8.230 nan 0.000 0.435 47 Q N 0.147 119.945 119.800 -0.003 0.000 2.375 47 Q HA 0.380 4.720 4.340 0.000 0.000 0.271 47 Q C -0.704 175.294 176.000 -0.004 0.000 1.074 47 Q CA -0.354 55.447 55.803 -0.003 0.000 0.808 47 Q CB 2.242 30.978 28.738 -0.002 0.000 1.327 47 Q HN 0.545 nan 8.270 nan 0.000 0.441 48 S N 3.102 118.799 115.700 -0.004 0.000 2.552 48 S HA 0.037 4.508 4.470 0.000 0.000 0.289 48 S C 1.323 175.920 174.600 -0.004 0.000 1.304 48 S CA -0.030 58.167 58.200 -0.005 0.000 1.063 48 S CB 0.124 63.321 63.200 -0.005 0.000 0.848 48 S HN 0.735 nan 8.310 nan 0.000 0.499 49 I N 4.452 125.019 120.570 -0.005 0.000 2.194 49 I HA -0.273 3.897 4.170 0.000 0.000 0.246 49 I C 2.552 178.666 176.117 -0.004 0.000 1.093 49 I CA 1.813 63.111 61.300 -0.004 0.000 1.355 49 I CB -0.609 37.388 38.000 -0.006 0.000 1.046 49 I HN 0.838 nan 8.210 nan 0.000 0.413 50 A N 0.181 122.999 122.820 -0.004 0.000 1.898 50 A HA -0.226 4.094 4.320 0.000 0.000 0.216 50 A C 1.939 179.521 177.584 -0.003 0.000 1.181 50 A CA 1.997 54.032 52.037 -0.004 0.000 0.620 50 A CB -0.565 18.432 19.000 -0.004 0.000 0.819 50 A HN 0.339 nan 8.150 nan 0.000 0.442 51 D N -0.390 120.008 120.400 -0.003 0.000 2.178 51 D HA -0.117 4.523 4.640 0.000 0.000 0.201 51 D C 1.924 178.222 176.300 -0.002 0.000 0.980 51 D CA 1.005 55.004 54.000 -0.002 0.000 0.842 51 D CB -0.264 40.534 40.800 -0.003 0.000 0.948 51 D HN 0.307 nan 8.370 nan 0.000 0.472 52 M N 0.215 119.814 119.600 -0.002 0.000 2.296 52 M HA 0.001 4.481 4.480 0.000 0.000 0.265 52 M C 2.181 178.481 176.300 -0.001 0.000 1.064 52 M CA 0.546 55.845 55.300 -0.002 0.000 1.109 52 M CB -0.766 31.833 32.600 -0.002 0.000 1.396 52 M HN -0.035 nan 8.290 nan 0.000 0.430 53 A N 0.588 123.407 122.820 -0.002 0.000 1.855 53 A HA -0.141 4.179 4.320 0.000 0.000 0.215 53 A C 2.033 179.616 177.584 -0.001 0.000 1.191 53 A CA 1.471 53.507 52.037 -0.001 0.000 0.613 53 A CB -0.702 18.297 19.000 -0.002 0.000 0.829 53 A HN 0.514 nan 8.150 nan 0.000 0.442 54 E N -0.655 119.545 120.200 -0.001 0.000 2.265 54 E HA -0.213 4.137 4.350 0.000 0.000 0.196 54 E C 1.906 178.506 176.600 -0.001 0.000 0.996 54 E CA 1.116 57.515 56.400 -0.001 0.000 0.832 54 E CB -0.069 29.630 29.700 -0.001 0.000 0.756 54 E HN 0.674 nan 8.360 nan 0.000 0.491 55 E N 0.062 120.262 120.200 -0.001 0.000 2.077 55 E HA -0.155 4.195 4.350 0.000 0.000 0.193 55 E C 1.775 178.375 176.600 -0.000 0.000 0.989 55 E CA 1.432 57.831 56.400 -0.001 0.000 0.800 55 E CB 0.261 29.961 29.700 -0.001 0.000 0.746 55 E HN 0.250 nan 8.360 nan 0.000 0.452 56 V N -2.597 117.316 119.914 -0.000 0.000 3.319 56 V HA 0.367 4.487 4.120 0.000 0.000 0.317 56 V C 0.345 176.439 176.094 -0.000 0.000 1.411 56 V CA -0.093 62.206 62.300 -0.000 0.000 1.112 56 V CB 0.638 32.461 31.823 -0.000 0.000 1.031 56 V HN -0.044 nan 8.190 nan 0.000 0.448 66 L N 3.028 124.252 121.223 0.003 0.000 2.462 66 L HA 0.376 4.716 4.340 0.000 0.000 0.272 66 L C -0.170 176.701 176.870 0.003 0.000 1.166 66 L CA 0.869 55.711 54.840 0.003 0.000 0.880 66 L CB 1.127 43.188 42.059 0.003 0.000 1.142 66 L HN 0.441 nan 8.230 nan 0.000 0.473 67 S N 3.380 119.081 115.700 0.003 0.000 2.687 67 S HA 0.365 4.835 4.470 0.000 0.000 0.283 67 S C 1.280 175.882 174.600 0.003 0.000 1.170 67 S CA -0.700 57.501 58.200 0.003 0.000 1.008 67 S CB 0.861 64.063 63.200 0.003 0.000 1.026 67 S HN 0.761 nan 8.310 nan 0.000 0.541 68 L N 1.364 122.589 121.223 0.004 0.000 2.079 68 L HA -0.096 4.244 4.340 0.000 0.000 0.210 68 L C 0.958 177.830 176.870 0.004 0.000 1.081 68 L CA 1.115 55.958 54.840 0.004 0.000 0.752 68 L CB -0.614 41.448 42.059 0.005 0.000 0.896 68 L HN 0.756 nan 8.230 nan 0.000 0.433 74 S N 1.934 117.638 115.700 0.007 0.000 2.540 74 S HA 0.434 4.904 4.470 0.000 0.000 0.275 74 S C -1.640 172.966 174.600 0.009 0.000 1.123 74 S CA -0.632 57.572 58.200 0.007 0.000 0.907 74 S CB 1.678 64.882 63.200 0.007 0.000 1.081 74 S HN 0.726 nan 8.310 nan 0.000 0.476 75 D N 3.047 123.452 120.400 0.009 0.000 2.374 75 D HA 0.319 4.959 4.640 0.000 0.000 0.240 75 D C 0.733 177.041 176.300 0.013 0.000 1.229 75 D CA 0.036 54.042 54.000 0.011 0.000 0.895 75 D CB 0.797 41.602 40.800 0.010 0.000 1.046 75 D HN 0.412 nan 8.370 nan 0.000 0.498 76 S N 2.909 118.618 115.700 0.015 0.000 2.461 76 S HA -0.148 4.322 4.470 0.000 0.000 0.228 76 S C 1.536 176.151 174.600 0.025 0.000 1.005 76 S CA 0.330 58.542 58.200 0.020 0.000 0.942 76 S CB 0.129 63.341 63.200 0.020 0.000 0.776 76 S HN 0.508 nan 8.310 nan 0.000 0.514 77 Q N 2.464 122.276 119.800 0.020 0.000 2.046 77 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 77 Q C 2.075 178.090 176.000 0.025 0.000 0.975 77 Q CA 1.886 57.701 55.803 0.021 0.000 0.836 77 Q CB -0.741 28.006 28.738 0.016 0.000 0.896 77 Q HN 0.447 nan 8.270 nan 0.000 0.428 78 A N 0.161 122.993 122.820 0.020 0.000 1.933 78 A HA -0.157 4.163 4.320 0.000 0.000 0.218 78 A C 2.135 179.732 177.584 0.021 0.000 1.175 78 A CA 1.722 53.770 52.037 0.018 0.000 0.628 78 A CB -0.557 18.450 19.000 0.012 0.000 0.814 78 A HN 0.313 nan 8.150 nan 0.000 0.444 79 R N -0.027 120.486 120.500 0.022 0.000 2.066 79 R HA -0.047 4.293 4.340 0.000 0.000 0.232 79 R C 1.832 178.153 176.300 0.035 0.000 1.131 79 R CA 2.049 58.159 56.100 0.018 0.000 0.955 79 R CB -1.197 29.111 30.300 0.014 0.000 0.851 79 R HN 0.249 nan 8.270 nan 0.000 0.432 80 V N 0.259 120.212 119.914 0.066 0.000 2.343 80 V HA -0.208 3.912 4.120 0.000 0.000 0.247 80 V C 2.177 178.356 176.094 0.141 0.000 1.051 80 V CA 2.164 64.545 62.300 0.135 0.000 1.036 80 V CB -0.535 31.371 31.823 0.139 0.000 0.654 80 V HN 0.353 nan 8.190 nan 0.000 0.451 81 S N -0.282 115.467 115.700 0.083 0.000 2.368 81 S HA -0.233 4.237 4.470 0.000 0.000 0.225 81 S C 1.830 176.464 174.600 0.056 0.000 1.030 81 S CA 1.685 59.926 58.200 0.068 0.000 0.999 81 S CB -0.395 62.828 63.200 0.040 0.000 0.844 81 S HN 0.695 nan 8.310 nan 0.000 0.459 82 D N 1.130 121.550 120.400 0.034 0.000 2.097 82 D HA -0.072 4.568 4.640 0.000 0.000 0.195 82 D C 1.858 178.159 176.300 0.002 0.000 0.989 82 D CA 0.845 54.853 54.000 0.013 0.000 0.827 82 D CB -0.254 40.548 40.800 0.003 0.000 0.966 82 D HN 0.162 nan 8.370 nan 0.000 0.456 83 V N 0.523 120.426 119.914 -0.018 0.000 2.295 83 V HA -0.194 3.926 4.120 0.000 0.000 0.246 83 V C 2.456 178.526 176.094 -0.039 0.000 1.049 83 V CA 2.031 64.263 62.300 -0.113 0.000 1.024 83 V CB -0.550 31.090 31.823 -0.305 0.000 0.648 83 V HN 0.311 nan 8.190 nan 0.000 0.447 84 E N 0.010 120.299 120.200 0.149 0.000 2.077 84 E HA -0.292 4.058 4.350 0.000 0.000 0.193 84 E C 2.260 178.939 176.600 0.132 0.000 0.989 84 E CA 1.605 58.182 56.400 0.294 0.000 0.800 84 E CB -0.094 29.780 29.700 0.291 0.000 0.746 84 E HN 0.716 nan 8.360 nan 0.000 0.452 85 E N 0.142 120.382 120.200 0.067 0.000 2.058 85 E HA -0.267 4.083 4.350 0.000 0.000 0.194 85 E C 2.188 178.778 176.600 -0.017 0.000 0.997 85 E CA 1.500 57.910 56.400 0.017 0.000 0.801 85 E CB 0.038 29.737 29.700 -0.001 0.000 0.746 85 E HN 0.357 nan 8.360 nan 0.000 0.450 86 Q N -0.205 119.587 119.800 -0.014 0.000 2.084 86 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 86 Q C 2.356 178.374 176.000 0.030 0.000 0.978 86 Q CA 1.545 57.325 55.803 -0.038 0.000 0.844 86 Q CB 0.094 28.851 28.738 0.032 0.000 0.898 86 Q HN 0.230 nan 8.270 nan 0.000 0.426 87 V N 1.662 121.635 119.914 0.099 0.000 2.307 87 V HA -0.240 3.880 4.120 0.000 0.000 0.245 87 V C 1.738 177.917 176.094 0.142 0.000 1.045 87 V CA 1.744 64.146 62.300 0.170 0.000 1.024 87 V CB -0.559 31.366 31.823 0.171 0.000 0.651 87 V HN 0.368 nan 8.190 nan 0.000 0.449 88 N N 0.034 118.789 118.700 0.092 0.000 2.104 88 N HA -0.197 4.543 4.740 0.000 0.000 0.190 88 N C 1.885 177.401 175.510 0.010 0.000 1.024 88 N CA 1.311 54.395 53.050 0.056 0.000 0.853 88 N CB -0.492 38.020 38.487 0.041 0.000 1.008 88 N HN 0.469 nan 8.380 nan 0.000 0.424 89 Q N 0.143 119.904 119.800 -0.065 0.000 2.061 89 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 89 Q C 1.405 177.328 176.000 -0.129 0.000 0.984 89 Q CA 1.526 57.234 55.803 -0.158 0.000 0.846 89 Q CB -0.233 28.315 28.738 -0.316 0.000 0.902 89 Q HN 0.451 nan 8.270 nan 0.000 0.421 90 Y N 0.172 120.477 120.300 0.008 0.000 2.286 90 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 90 Y C 2.279 178.179 175.900 -0.000 0.000 1.124 90 Y CA 0.681 58.782 58.100 0.003 0.000 1.178 90 Y CB -0.209 38.253 38.460 0.003 0.000 1.010 90 Y HN 0.046 nan 8.280 nan 0.000 0.536 91 L N -0.189 121.131 121.223 0.163 0.000 2.395 91 L HA -0.045 4.295 4.340 0.000 0.000 0.218 91 L C 1.459 178.353 176.870 0.039 0.000 1.130 91 L CA 0.337 55.229 54.840 0.086 0.000 0.826 91 L CB -0.654 41.452 42.059 0.078 0.000 0.941 91 L HN 0.202 nan 8.230 nan 0.000 0.451 95 P HA 0.182 nan 4.420 nan 0.000 0.240 95 P C -0.386 176.854 177.300 -0.100 0.000 1.594 95 P CA 0.609 63.668 63.100 -0.068 0.000 1.184 95 P CB -0.016 31.665 31.700 -0.033 0.000 1.915 96 E N 2.685 122.804 120.200 -0.136 0.000 2.593 96 E HA 0.260 4.610 4.350 0.000 0.000 0.232 96 E C 0.599 177.149 176.600 -0.084 0.000 1.026 96 E CA -0.675 55.634 56.400 -0.151 0.000 0.772 96 E CB 0.854 30.363 29.700 -0.319 0.000 1.310 96 E HN 0.328 nan 8.360 nan 0.000 0.413 97 L N 0.672 121.866 121.223 -0.048 0.000 2.468 97 L HA 0.122 4.462 4.340 0.000 0.000 0.253 97 L C 1.111 177.971 176.870 -0.017 0.000 1.237 97 L CA 0.322 55.146 54.840 -0.027 0.000 0.823 97 L CB 0.355 42.403 42.059 -0.018 0.000 1.124 97 L HN 0.355 nan 8.230 nan 0.000 0.504 98 E N -1.163 119.031 120.200 -0.010 0.000 2.812 98 E HA 0.127 4.477 4.350 0.000 0.000 0.211 98 E C -0.439 176.156 176.600 -0.008 0.000 0.986 98 E CA -0.202 56.195 56.400 -0.005 0.000 1.119 98 E CB 0.804 30.504 29.700 0.001 0.000 1.046 98 E HN 0.511 nan 8.360 nan 0.000 0.474 102 N N 1.657 120.348 118.700 -0.015 0.000 2.043 102 N HA -0.124 4.616 4.740 0.000 0.000 0.193 102 N C 1.662 177.155 175.510 -0.028 0.000 1.037 102 N CA 2.238 55.275 53.050 -0.022 0.000 0.851 102 N CB -0.227 38.245 38.487 -0.024 0.000 1.027 102 N HN 0.083 nan 8.380 nan 0.000 0.422 103 V N 0.208 120.107 119.914 -0.025 0.000 2.548 103 V HA -0.118 4.003 4.120 0.000 0.000 0.249 103 V C 2.363 178.436 176.094 -0.034 0.000 1.055 103 V CA 1.953 64.236 62.300 -0.028 0.000 1.065 103 V CB -0.874 30.935 31.823 -0.023 0.000 0.681 103 V HN 0.682 nan 8.190 nan 0.000 0.462 104 S N -0.748 114.932 115.700 -0.033 0.000 2.368 104 S HA -0.214 4.256 4.470 0.000 0.000 0.225 104 S C 1.865 176.425 174.600 -0.066 0.000 1.030 104 S CA 1.469 59.642 58.200 -0.044 0.000 0.999 104 S CB -0.500 62.680 63.200 -0.034 0.000 0.844 104 S HN 0.653 nan 8.310 nan 0.000 0.459 105 E N 1.206 121.371 120.200 -0.058 0.000 2.077 105 E HA -0.032 4.318 4.350 0.000 0.000 0.193 105 E C 2.141 178.695 176.600 -0.076 0.000 0.989 105 E CA 0.625 56.981 56.400 -0.073 0.000 0.800 105 E CB -0.589 29.091 29.700 -0.033 0.000 0.746 105 E HN 0.382 nan 8.360 nan 0.000 0.452 106 L N 1.180 122.370 121.223 -0.055 0.000 1.990 106 L HA -0.209 4.131 4.340 0.000 0.000 0.213 106 L C 2.472 179.308 176.870 -0.057 0.000 1.072 106 L CA 1.422 56.232 54.840 -0.050 0.000 0.755 106 L CB -1.186 40.849 42.059 -0.040 0.000 0.889 106 L HN 0.180 nan 8.230 nan 0.000 0.432 107 L N 0.241 121.429 121.223 -0.058 0.000 1.997 107 L HA -0.210 4.130 4.340 0.000 0.000 0.216 107 L C 1.899 178.721 176.870 -0.080 0.000 1.074 107 L CA 1.915 56.719 54.840 -0.059 0.000 0.763 107 L CB -0.916 41.108 42.059 -0.057 0.000 0.890 107 L HN 0.347 nan 8.230 nan 0.000 0.434 108 S N -0.573 115.050 115.700 -0.127 0.000 3.900 108 S HA 0.260 4.730 4.470 0.000 0.000 0.248 108 S C 0.647 175.160 174.600 -0.145 0.000 1.310 108 S CA -0.050 58.035 58.200 -0.192 0.000 0.915 108 S CB -0.671 62.298 63.200 -0.385 0.000 1.588 108 S HN 0.421 nan 8.310 nan 0.000 0.472 109 L N 2.377 123.560 121.223 -0.068 0.000 1.998 109 L HA 0.008 4.348 4.340 0.000 0.000 0.230 109 L C 1.437 178.317 176.870 0.017 0.000 1.211 109 L CA 0.176 55.007 54.840 -0.015 0.000 1.390 109 L CB -0.664 41.384 42.059 -0.020 0.000 2.641 109 L HN 0.399 nan 8.230 nan 0.000 0.506 110 L N 0.712 121.936 121.223 0.001 0.000 2.127 110 L HA -0.204 4.136 4.340 0.000 0.000 0.211 110 L C 2.275 179.158 176.870 0.022 0.000 1.089 110 L CA 2.287 57.138 54.840 0.017 0.000 0.757 110 L CB -0.278 41.781 42.059 0.001 0.000 0.899 110 L HN 0.482 nan 8.230 nan 0.000 0.434 111 S N -2.236 113.467 115.700 0.005 0.000 3.226 111 S HA -0.011 4.459 4.470 0.000 0.000 0.195 111 S C 1.345 175.950 174.600 0.007 0.000 0.793 111 S CA 0.254 58.458 58.200 0.006 0.000 0.816 111 S CB -0.251 62.945 63.200 -0.006 0.000 0.847 111 S HN 0.398 nan 8.310 nan 0.000 0.630 112 N N 1.641 120.330 118.700 -0.017 0.000 2.141 112 N HA -0.280 4.460 4.740 0.000 0.000 0.140 112 N C -0.467 175.063 175.510 0.033 0.000 0.202 112 N CA 2.412 55.451 53.050 -0.019 0.000 1.563 112 N CB -1.227 37.223 38.487 -0.060 0.000 1.157 112 N HN 0.568 nan 8.380 nan 0.000 0.472 113 S N -0.055 115.679 115.700 0.057 0.000 2.568 113 S HA 0.442 4.912 4.470 0.000 0.000 0.293 113 S C -1.777 172.855 174.600 0.052 0.000 1.089 113 S CA -0.916 57.325 58.200 0.068 0.000 0.945 113 S CB 2.507 65.766 63.200 0.099 0.000 1.077 113 S HN 0.388 nan 8.310 nan 0.000 0.485 114 P HA 0.022 nan 4.420 nan 0.000 0.218 114 P C -0.499 176.814 177.300 0.023 0.000 1.152 114 P CA 0.846 63.959 63.100 0.022 0.000 0.826 114 P CB 0.122 31.830 31.700 0.013 0.000 0.790 115 N N 0.452 119.174 118.700 0.037 0.000 2.617 115 N HA 0.266 5.006 4.740 0.000 0.000 0.263 115 N C -0.904 174.643 175.510 0.061 0.000 1.074 115 N CA -0.497 52.576 53.050 0.038 0.000 0.841 115 N CB 1.382 39.884 38.487 0.024 0.000 1.221 115 N HN -0.065 nan 8.380 nan 0.000 0.529 116 I N 1.588 122.209 120.570 0.085 0.000 2.371 116 I HA 0.130 4.300 4.170 0.000 0.000 0.290 116 I C 1.046 177.214 176.117 0.085 0.000 1.028 116 I CA -0.300 61.063 61.300 0.105 0.000 1.345 116 I CB 0.971 39.052 38.000 0.135 0.000 1.407 116 I HN 0.357 nan 8.210 nan 0.000 0.501 117 S N 5.405 121.144 115.700 0.065 0.000 2.638 117 S HA 0.463 4.934 4.470 0.000 0.000 0.298 117 S C 0.767 175.385 174.600 0.030 0.000 1.111 117 S CA -0.759 57.466 58.200 0.041 0.000 1.027 117 S CB 1.422 64.633 63.200 0.017 0.000 1.064 117 S HN 0.541 nan 8.310 nan 0.000 0.525 118 L N 2.240 123.478 121.223 0.026 0.000 2.042 118 L HA -0.028 4.312 4.340 0.000 0.000 0.210 118 L C 2.437 179.294 176.870 -0.021 0.000 1.076 118 L CA 2.091 56.939 54.840 0.013 0.000 0.749 118 L CB -1.507 40.561 42.059 0.016 0.000 0.893 118 L HN 0.873 nan 8.230 nan 0.000 0.432 119 S N -0.882 114.798 115.700 -0.034 0.000 2.368 119 S HA -0.232 4.238 4.470 0.000 0.000 0.225 119 S C 1.834 176.347 174.600 -0.145 0.000 1.030 119 S CA 1.443 59.602 58.200 -0.067 0.000 0.999 119 S CB -0.213 62.956 63.200 -0.052 0.000 0.844 119 S HN 0.592 nan 8.310 nan 0.000 0.459 120 Q N 0.006 119.705 119.800 -0.167 0.000 2.084 120 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 120 Q C 1.104 176.771 176.000 -0.555 0.000 0.978 120 Q CA 0.605 56.180 55.803 -0.380 0.000 0.844 120 Q CB -0.303 28.329 28.738 -0.177 0.000 0.898 120 Q HN 0.380 nan 8.270 nan 0.000 0.426 124 Y N 1.596 121.902 120.300 0.010 0.000 2.200 124 Y HA 0.017 4.567 4.550 0.000 0.000 0.290 124 Y C 2.248 178.153 175.900 0.008 0.000 1.137 124 Y CA 1.493 59.598 58.100 0.008 0.000 1.163 124 Y CB -0.737 37.726 38.460 0.005 0.000 0.988 124 Y HN 0.305 nan 8.280 nan 0.000 0.518 125 L N -0.099 121.213 121.223 0.149 0.000 2.012 125 L HA -0.235 4.105 4.340 0.000 0.000 0.210 125 L C 2.228 179.140 176.870 0.069 0.000 1.073 125 L CA 1.729 56.623 54.840 0.091 0.000 0.748 125 L CB -0.596 41.502 42.059 0.066 0.000 0.891 125 L HN 0.242 nan 8.230 nan 0.000 0.431 126 E N 0.065 120.295 120.200 0.051 0.000 2.204 126 E HA -0.061 4.289 4.350 0.000 0.000 0.194 126 E C 1.339 177.964 176.600 0.043 0.000 0.989 126 E CA 0.425 56.848 56.400 0.037 0.000 0.824 126 E CB -0.199 29.511 29.700 0.017 0.000 0.756 126 E HN 0.509 nan 8.360 nan 0.000 0.477 130 E N 1.741 121.960 120.200 0.033 0.000 2.482 130 E HA 0.042 4.392 4.350 0.000 0.000 0.196 130 E C 0.297 176.919 176.600 0.036 0.000 1.047 130 E CA 0.216 56.634 56.400 0.030 0.000 0.869 130 E CB 0.103 29.815 29.700 0.020 0.000 0.836 130 E HN 0.376 nan 8.360 nan 0.000 0.520 131 E N 1.895 122.121 120.200 0.043 0.000 2.130 131 E HA 0.139 4.489 4.350 0.000 0.000 0.284 131 E C -2.007 174.630 176.600 0.062 0.000 1.018 131 E CA -3.020 53.410 56.400 0.051 0.000 0.817 131 E CB 1.525 31.258 29.700 0.055 0.000 1.078 131 E HN -0.168 nan 8.360 nan 0.000 0.396 132 P HA -0.206 nan 4.420 nan 0.000 0.216 132 P C 1.021 178.383 177.300 0.103 0.000 1.150 132 P CA 1.811 64.955 63.100 0.073 0.000 0.843 132 P CB 0.133 31.862 31.700 0.049 0.000 0.787 133 S N -0.663 115.088 115.700 0.085 0.000 2.399 133 S HA -0.176 4.295 4.470 0.000 0.000 0.231 133 S C 1.845 176.534 174.600 0.148 0.000 1.022 133 S CA 1.102 59.367 58.200 0.109 0.000 0.983 133 S CB -1.091 62.152 63.200 0.071 0.000 0.803 133 S HN 0.246 nan 8.310 nan 0.000 0.480 134 E N 1.358 121.622 120.200 0.106 0.000 2.107 134 E HA -0.127 4.223 4.350 0.000 0.000 0.191 134 E C 2.460 179.116 176.600 0.094 0.000 0.982 134 E CA 1.181 57.634 56.400 0.089 0.000 0.809 134 E CB -0.223 29.513 29.700 0.061 0.000 0.756 134 E HN 0.695 nan 8.360 nan 0.000 0.459 135 Q N 0.106 119.969 119.800 0.105 0.000 2.084 135 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 135 Q C 1.034 177.101 176.000 0.113 0.000 0.978 135 Q CA 0.776 56.636 55.803 0.095 0.000 0.844 135 Q CB -0.211 28.584 28.738 0.095 0.000 0.898 135 Q HN 0.135 nan 8.270 nan 0.000 0.426 139 L N 0.602 121.746 121.223 -0.132 0.000 2.017 139 L HA -0.235 4.106 4.340 0.000 0.000 0.208 139 L C 2.314 179.043 176.870 -0.234 0.000 1.073 139 L CA 1.758 56.484 54.840 -0.191 0.000 0.745 139 L CB -0.412 41.478 42.059 -0.282 0.000 0.894 139 L HN 0.552 nan 8.230 nan 0.000 0.432 140 C N -0.331 118.779 119.300 -0.317 0.000 2.429 140 C HA -0.122 4.338 4.460 0.000 0.000 0.277 140 C C 2.855 177.768 174.990 -0.129 0.000 1.262 140 C CA 0.806 59.680 59.018 -0.241 0.000 1.733 140 C CB -1.639 25.965 27.740 -0.226 0.000 2.010 140 C HN 0.719 nan 8.230 nan 0.000 0.483 141 G N 0.306 109.047 108.800 -0.098 0.000 2.418 141 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 141 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 141 G C 1.577 176.441 174.900 -0.060 0.000 1.158 141 G CA 0.598 45.661 45.100 -0.062 0.000 0.771 141 G HN 0.519 nan 8.290 nan 0.000 0.545 142 L N -0.112 121.070 121.223 -0.068 0.000 2.017 142 L HA -0.078 4.262 4.340 0.000 0.000 0.208 142 L C 2.957 179.788 176.870 -0.065 0.000 1.073 142 L CA 1.512 56.315 54.840 -0.061 0.000 0.745 142 L CB -0.374 41.651 42.059 -0.057 0.000 0.894 142 L HN 0.198 nan 8.230 nan 0.000 0.432 143 R N 0.229 120.680 120.500 -0.081 0.000 2.083 143 R HA -0.211 4.129 4.340 0.000 0.000 0.237 143 R C 1.798 178.064 176.300 -0.058 0.000 1.137 143 R CA 2.237 58.292 56.100 -0.075 0.000 0.951 143 R CB -0.299 29.946 30.300 -0.092 0.000 0.851 143 R HN 0.345 nan 8.270 nan 0.000 0.434 144 D N 0.309 120.675 120.400 -0.056 0.000 2.144 144 D HA -0.097 4.543 4.640 0.000 0.000 0.200 144 D C 1.697 177.975 176.300 -0.036 0.000 0.978 144 D CA 1.436 55.411 54.000 -0.041 0.000 0.833 144 D CB -0.268 40.510 40.800 -0.038 0.000 0.961 144 D HN 0.410 nan 8.370 nan 0.000 0.470 145 A N 0.116 122.912 122.820 -0.040 0.000 2.070 145 A HA -0.012 4.308 4.320 0.000 0.000 0.220 145 A C 1.320 178.882 177.584 -0.037 0.000 1.159 145 A CA 0.668 52.684 52.037 -0.036 0.000 0.656 145 A CB -0.283 18.695 19.000 -0.037 0.000 0.800 145 A HN 0.156 nan 8.150 nan 0.000 0.453 149 R N 2.653 123.143 120.500 -0.016 0.000 2.221 149 R HA 0.006 4.346 4.340 0.000 0.000 0.205 149 R C -2.393 173.899 176.300 -0.014 0.000 0.865 149 R CA -0.593 55.498 56.100 -0.016 0.000 0.749 149 R CB 0.820 31.105 30.300 -0.025 0.000 1.468 149 R HN 0.412 nan 8.270 nan 0.000 0.299 150 P HA -0.189 nan 4.420 nan 0.000 0.226 150 P C 0.963 178.278 177.300 0.026 0.000 1.153 150 P CA 1.153 64.258 63.100 0.009 0.000 0.777 150 P CB 0.349 32.056 31.700 0.012 0.000 0.794 151 E N 0.776 120.994 120.200 0.030 0.000 2.347 151 E HA -0.086 4.264 4.350 0.000 0.000 0.196 151 E C 1.283 177.943 176.600 0.100 0.000 1.008 151 E CA 0.631 57.070 56.400 0.066 0.000 0.852 151 E CB -0.867 28.866 29.700 0.056 0.000 0.783 151 E HN 0.350 nan 8.360 nan 0.000 0.505 152 L N 0.846 122.060 121.223 -0.016 0.000 2.928 152 L HA 0.385 4.725 4.340 0.000 0.000 0.246 152 L C 1.903 178.602 176.870 -0.286 0.000 1.239 152 L CA 0.099 54.796 54.840 -0.239 0.000 1.035 152 L CB 0.264 42.209 42.059 -0.190 0.000 1.360 152 L HN 0.025 nan 8.230 nan 0.000 0.529 153 A N 0.310 123.088 122.820 -0.069 0.000 2.019 153 A HA -0.240 4.080 4.320 0.000 0.000 0.219 153 A C 2.066 179.659 177.584 0.015 0.000 1.164 153 A CA 1.982 54.013 52.037 -0.010 0.000 0.644 153 A CB -0.675 18.355 19.000 0.050 0.000 0.805 153 A HN 0.739 nan 8.150 nan 0.000 0.449 154 H N -1.424 117.669 119.070 0.039 0.000 2.387 154 H HA 0.031 4.587 4.556 0.000 0.000 0.299 154 H C 1.686 177.064 175.328 0.084 0.000 1.090 154 H CA 1.415 57.492 56.048 0.048 0.000 1.332 154 H CB -0.536 29.236 29.762 0.016 0.000 1.386 154 H HN 0.354 nan 8.280 nan 0.000 0.516 155 L N 0.422 121.393 121.223 -0.420 0.000 2.056 155 L HA -0.130 4.210 4.340 0.000 0.000 0.207 155 L C 2.642 179.464 176.870 -0.080 0.000 1.078 155 L CA 1.254 55.973 54.840 -0.201 0.000 0.749 155 L CB -0.387 41.498 42.059 -0.289 0.000 0.901 155 L HN 0.303 nan 8.230 nan 0.000 0.433 156 S N -1.290 114.359 115.700 -0.086 0.000 2.365 156 S HA -0.314 4.156 4.470 0.000 0.000 0.225 156 S C 1.960 176.563 174.600 0.005 0.000 1.039 156 S CA 1.766 59.944 58.200 -0.036 0.000 1.033 156 S CB -0.496 62.689 63.200 -0.025 0.000 0.887 156 S HN 0.559 nan 8.310 nan 0.000 0.447 157 H N 0.760 119.816 119.070 -0.025 0.000 2.352 157 H HA -0.036 4.521 4.556 0.000 0.000 0.299 157 H C 2.040 177.371 175.328 0.005 0.000 1.097 157 H CA 1.593 57.642 56.048 0.002 0.000 1.311 157 H CB -0.380 29.397 29.762 0.025 0.000 1.377 157 H HN 0.240 nan 8.280 nan 0.000 0.504 158 L N -0.114 121.166 121.223 0.094 0.000 2.083 158 L HA -0.112 4.228 4.340 0.000 0.000 0.209 158 L C 2.244 179.093 176.870 -0.036 0.000 1.083 158 L CA 1.213 56.079 54.840 0.043 0.000 0.752 158 L CB -0.538 41.575 42.059 0.090 0.000 0.899 158 L HN 0.266 nan 8.230 nan 0.000 0.433 159 V N -0.329 119.558 119.914 -0.044 0.000 2.427 159 V HA -0.201 3.920 4.120 0.000 0.000 0.248 159 V C 2.572 178.610 176.094 -0.092 0.000 1.051 159 V CA 1.596 63.859 62.300 -0.062 0.000 1.048 159 V CB -0.634 31.151 31.823 -0.065 0.000 0.666 159 V HN 0.455 nan 8.190 nan 0.000 0.456 160 E N -0.017 120.110 120.200 -0.121 0.000 2.110 160 E HA -0.255 4.095 4.350 0.000 0.000 0.193 160 E C 2.251 178.771 176.600 -0.132 0.000 0.988 160 E CA 1.277 57.597 56.400 -0.134 0.000 0.804 160 E CB -0.249 29.350 29.700 -0.168 0.000 0.745 160 E HN 0.691 nan 8.360 nan 0.000 0.458 161 Q N 0.286 119.981 119.800 -0.175 0.000 2.061 161 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 161 Q C 2.207 178.183 176.000 -0.040 0.000 0.984 161 Q CA 1.597 57.334 55.803 -0.111 0.000 0.846 161 Q CB -0.210 28.474 28.738 -0.089 0.000 0.902 161 Q HN 0.245 nan 8.270 nan 0.000 0.421 162 A N 0.729 123.530 122.820 -0.032 0.000 1.898 162 A HA -0.149 4.171 4.320 0.000 0.000 0.216 162 A C 2.071 179.669 177.584 0.024 0.000 1.181 162 A CA 1.005 53.042 52.037 -0.001 0.000 0.620 162 A CB -0.657 18.340 19.000 -0.006 0.000 0.819 162 A HN 0.284 nan 8.150 nan 0.000 0.442 163 L N -0.637 120.579 121.223 -0.011 0.000 2.042 163 L HA -0.185 4.155 4.340 0.000 0.000 0.210 163 L C 2.574 179.534 176.870 0.149 0.000 1.076 163 L CA 1.194 56.055 54.840 0.035 0.000 0.749 163 L CB -0.525 41.493 42.059 -0.069 0.000 0.893 163 L HN 0.258 nan 8.230 nan 0.000 0.432 164 V N -1.089 118.864 119.914 0.065 0.000 2.255 164 V HA -0.337 3.783 4.120 0.000 0.000 0.247 164 V C 2.692 178.825 176.094 0.066 0.000 1.051 164 V CA 2.111 64.448 62.300 0.061 0.000 1.018 164 V CB -0.398 31.435 31.823 0.017 0.000 0.641 164 V HN 0.488 nan 8.190 nan 0.000 0.445 165 S N -0.837 114.894 115.700 0.052 0.000 2.359 165 S HA -0.249 4.221 4.470 0.000 0.000 0.224 165 S C 2.024 176.664 174.600 0.066 0.000 1.035 165 S CA 2.172 60.400 58.200 0.047 0.000 1.018 165 S CB -0.286 62.935 63.200 0.035 0.000 0.876 165 S HN 0.488 nan 8.310 nan 0.000 0.448 166 M N 0.766 120.434 119.600 0.113 0.000 2.117 166 M HA -0.059 4.421 4.480 0.000 0.000 0.262 166 M C 2.541 178.891 176.300 0.083 0.000 1.065 166 M CA 1.529 56.911 55.300 0.137 0.000 1.114 166 M CB -0.706 32.063 32.600 0.281 0.000 1.361 166 M HN 0.506 nan 8.290 nan 0.000 0.408 167 A N 0.077 122.967 122.820 0.116 0.000 1.933 167 A HA -0.139 4.181 4.320 0.000 0.000 0.218 167 A C 2.048 179.627 177.584 -0.008 0.000 1.175 167 A CA 1.422 53.458 52.037 -0.001 0.000 0.628 167 A CB -0.422 18.620 19.000 0.071 0.000 0.814 167 A HN 0.405 nan 8.150 nan 0.000 0.444 168 E N -0.201 120.011 120.200 0.021 0.000 2.051 168 E HA -0.111 4.240 4.350 0.000 0.000 0.189 168 E C 1.795 178.398 176.600 0.004 0.000 0.979 168 E CA 1.246 57.653 56.400 0.010 0.000 0.803 168 E CB -0.231 29.479 29.700 0.018 0.000 0.761 168 E HN 0.784 nan 8.360 nan 0.000 0.451 169 E N 0.115 120.322 120.200 0.011 0.000 2.340 169 E HA -0.002 4.348 4.350 0.000 0.000 0.194 169 E C 0.923 177.523 176.600 0.001 0.000 0.996 169 E CA 0.319 56.724 56.400 0.007 0.000 0.869 169 E CB 0.340 30.049 29.700 0.014 0.000 0.835 169 E HN 0.164 nan 8.360 nan 0.000 0.493 170 Q N -0.946 118.852 119.800 -0.005 0.000 2.086 170 Q HA 0.179 4.519 4.340 0.000 0.000 0.220 170 Q C 1.368 177.337 176.000 -0.051 0.000 0.792 170 Q CA -0.046 55.748 55.803 -0.015 0.000 1.062 170 Q CB 1.468 30.209 28.738 0.005 0.000 1.198 170 Q HN 0.185 nan 8.270 nan 0.000 0.466 171 G N 1.726 110.486 108.800 -0.067 0.000 2.440 171 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 171 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 171 G C 1.199 176.044 174.900 -0.090 0.000 1.154 171 G CA 1.059 46.091 45.100 -0.114 0.000 0.767 171 G HN 0.393 nan 8.290 nan 0.000 0.552 172 E N -0.256 119.914 120.200 -0.051 0.000 2.072 172 E HA -0.114 4.236 4.350 0.000 0.000 0.191 172 E C 2.553 179.135 176.600 -0.029 0.000 0.985 172 E CA 1.439 57.819 56.400 -0.033 0.000 0.801 172 E CB -0.144 29.542 29.700 -0.024 0.000 0.750 172 E HN 0.349 nan 8.360 nan 0.000 0.452 173 T N 1.082 115.620 114.554 -0.027 0.000 2.788 173 T HA -0.139 4.211 4.350 0.000 0.000 0.268 173 T C 1.838 176.531 174.700 -0.013 0.000 1.044 173 T CA 1.327 63.420 62.100 -0.012 0.000 1.139 173 T CB -0.166 68.700 68.868 -0.004 0.000 0.867 173 T HN 0.184 nan 8.240 nan 0.000 0.454 174 I N 0.546 121.085 120.570 -0.050 0.000 2.202 174 I HA -0.138 4.032 4.170 0.000 0.000 0.242 174 I C 2.454 178.536 176.117 -0.058 0.000 1.091 174 I CA 0.931 62.184 61.300 -0.079 0.000 1.368 174 I CB -0.389 37.474 38.000 -0.229 0.000 1.058 174 I HN 0.077 nan 8.210 nan 0.000 0.410 175 V N 0.952 120.830 119.914 -0.059 0.000 2.358 175 V HA -0.250 3.870 4.120 0.000 0.000 0.246 175 V C 2.346 178.444 176.094 0.007 0.000 1.047 175 V CA 1.615 63.918 62.300 0.005 0.000 1.035 175 V CB -0.443 31.395 31.823 0.025 0.000 0.658 175 V HN 0.357 nan 8.190 nan 0.000 0.452 176 L N 0.209 121.443 121.223 0.018 0.000 2.056 176 L HA -0.044 4.296 4.340 0.000 0.000 0.207 176 L C 2.658 179.573 176.870 0.074 0.000 1.078 176 L CA 1.665 56.552 54.840 0.078 0.000 0.749 176 L CB -1.124 40.990 42.059 0.090 0.000 0.901 176 L HN 0.458 nan 8.230 nan 0.000 0.433 177 G N -0.361 108.470 108.800 0.052 0.000 2.418 177 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 177 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 177 G C 1.762 176.661 174.900 -0.001 0.000 1.158 177 G CA 0.840 45.971 45.100 0.052 0.000 0.771 177 G HN 0.463 nan 8.290 nan 0.000 0.545 178 A N 0.668 123.476 122.820 -0.020 0.000 1.898 178 A HA -0.004 4.317 4.320 0.000 0.000 0.216 178 A C 2.358 179.780 177.584 -0.270 0.000 1.181 178 A CA 1.827 53.849 52.037 -0.024 0.000 0.620 178 A CB -0.457 18.607 19.000 0.107 0.000 0.819 178 A HN 0.286 nan 8.150 nan 0.000 0.442 179 R N -0.337 119.808 120.500 -0.592 0.000 2.105 179 R HA -0.132 4.208 4.340 0.000 0.000 0.239 179 R C 1.609 177.518 176.300 -0.651 0.000 1.135 179 R CA 1.980 57.305 56.100 -1.291 0.000 0.967 179 R CB -0.508 29.233 30.300 -0.931 0.000 0.861 179 R HN 0.455 nan 8.270 nan 0.000 0.442 180 I N 0.846 121.188 120.570 -0.381 0.000 3.603 180 I HA -0.037 4.133 4.170 0.000 0.000 0.297 180 I C 1.528 177.596 176.117 -0.081 0.000 1.269 180 I CA 0.773 61.881 61.300 -0.321 0.000 1.361 180 I CB -0.003 37.772 38.000 -0.376 0.000 1.063 180 I HN 0.036 nan 8.210 nan 0.000 0.448 181 T N 2.117 116.638 114.554 -0.055 0.000 2.665 181 T HA -0.109 4.241 4.350 0.000 0.000 0.268 181 T C -0.430 174.315 174.700 0.075 0.000 1.035 181 T CA 2.142 64.260 62.100 0.030 0.000 1.151 181 T CB -1.122 67.758 68.868 0.019 0.000 0.862 181 T HN 0.266 nan 8.240 nan 0.000 0.438 182 P HA -0.056 nan 4.420 nan 0.000 0.215 182 P C 1.302 178.689 177.300 0.145 0.000 1.157 182 P CA 1.184 64.344 63.100 0.100 0.000 0.868 182 P CB 0.000 31.745 31.700 0.074 0.000 0.788 183 E N -0.593 119.672 120.200 0.108 0.000 2.107 183 E HA -0.065 4.285 4.350 0.000 0.000 0.191 183 E C 2.138 178.894 176.600 0.261 0.000 0.982 183 E CA 1.326 57.827 56.400 0.168 0.000 0.809 183 E CB -1.187 28.575 29.700 0.104 0.000 0.756 183 E HN 0.114 nan 8.360 nan 0.000 0.459 184 A N -0.045 122.934 122.820 0.265 0.000 1.930 184 A HA -0.197 4.123 4.320 0.000 0.000 0.217 184 A C 2.101 179.712 177.584 0.045 0.000 1.175 184 A CA 1.383 53.463 52.037 0.073 0.000 0.627 184 A CB -0.738 18.317 19.000 0.093 0.000 0.815 184 A HN 0.402 nan 8.150 nan 0.000 0.443 185 Y N 0.445 120.746 120.300 0.002 0.000 2.200 185 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 185 Y C 2.492 178.387 175.900 -0.008 0.000 1.137 185 Y CA 1.789 59.886 58.100 -0.004 0.000 1.163 185 Y CB -0.259 38.207 38.460 0.011 0.000 0.988 185 Y HN 0.224 nan 8.280 nan 0.000 0.518 186 R N -0.056 120.460 120.500 0.028 0.000 2.083 186 R HA -0.223 4.117 4.340 0.000 0.000 0.237 186 R C 2.180 178.413 176.300 -0.113 0.000 1.137 186 R CA 1.776 57.838 56.100 -0.062 0.000 0.951 186 R CB -0.434 29.892 30.300 0.044 0.000 0.851 186 R HN 0.332 nan 8.270 nan 0.000 0.434 187 E N 0.973 121.124 120.200 -0.082 0.000 2.058 187 E HA -0.180 4.170 4.350 0.000 0.000 0.194 187 E C 1.897 178.394 176.600 -0.171 0.000 0.997 187 E CA 2.244 58.565 56.400 -0.133 0.000 0.801 187 E CB -0.114 29.443 29.700 -0.239 0.000 0.746 187 E HN 0.303 nan 8.360 nan 0.000 0.450 188 S N -0.405 115.181 115.700 -0.190 0.000 2.402 188 S HA -0.129 4.341 4.470 0.000 0.000 0.229 188 S C 1.773 176.261 174.600 -0.185 0.000 1.021 188 S CA 0.793 58.895 58.200 -0.163 0.000 0.974 188 S CB -0.258 62.871 63.200 -0.118 0.000 0.800 188 S HN 0.226 nan 8.310 nan 0.000 0.484 189 Q N 1.379 121.007 119.800 -0.287 0.000 2.472 189 Q HA 0.110 4.450 4.340 0.000 0.000 0.208 189 Q C 1.598 177.498 176.000 -0.168 0.000 0.958 189 Q CA 1.108 56.739 55.803 -0.286 0.000 0.932 189 Q CB 0.025 28.466 28.738 -0.494 0.000 1.007 189 Q HN 0.856 nan 8.270 nan 0.000 0.508 190 S N -2.133 113.485 115.700 -0.136 0.000 2.629 190 S HA 0.493 4.963 4.470 0.000 0.000 0.236 190 S C 0.648 175.206 174.600 -0.071 0.000 1.010 190 S CA 0.036 58.183 58.200 -0.089 0.000 0.981 190 S CB 1.102 64.257 63.200 -0.075 0.000 0.919 190 S HN 0.253 nan 8.310 nan 0.000 0.514 191 G N 0.778 109.533 108.800 -0.076 0.000 2.494 191 G HA2 0.395 4.355 3.960 0.000 0.000 0.308 191 G HA3 0.395 4.355 3.960 0.000 0.000 0.308 191 G C -0.119 174.752 174.900 -0.050 0.000 1.263 191 G CA -0.005 45.060 45.100 -0.058 0.000 0.840 191 G HN 0.710 nan 8.290 nan 0.000 0.479 192 V N -1.746 118.147 119.914 -0.034 0.000 3.577 192 V HA 0.344 4.464 4.120 0.000 0.000 0.294 192 V C -0.145 175.963 176.094 0.024 0.000 1.317 192 V CA -0.483 61.812 62.300 -0.008 0.000 1.169 192 V CB -0.588 31.236 31.823 0.002 0.000 1.011 192 V HN 0.314 nan 8.190 nan 0.000 0.426 193 N N 3.530 122.228 118.700 -0.002 0.000 2.439 193 N HA 0.443 5.183 4.740 0.000 0.000 0.249 193 N C -2.781 172.771 175.510 0.071 0.000 1.003 193 N CA -1.447 51.645 53.050 0.069 0.000 0.942 193 N CB 1.474 39.872 38.487 -0.148 0.000 1.115 193 N HN 0.321 nan 8.380 nan 0.000 0.505 194 P HA 0.058 nan 4.420 nan 0.000 0.274 194 P C 1.146 178.471 177.300 0.041 0.000 1.246 194 P CA -0.619 62.509 63.100 0.047 0.000 0.795 194 P CB 1.159 32.868 31.700 0.014 0.000 1.006 195 L N 1.366 122.599 121.223 0.017 0.000 1.994 195 L HA -0.204 4.136 4.340 0.000 0.000 0.208 195 L C 2.439 179.334 176.870 0.041 0.000 1.071 195 L CA 2.199 57.055 54.840 0.026 0.000 0.745 195 L CB -1.343 40.756 42.059 0.068 0.000 0.892 195 L HN 0.271 nan 8.230 nan 0.000 0.431 196 Q N -0.190 119.630 119.800 0.034 0.000 2.046 196 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 196 Q C -0.521 175.499 176.000 0.033 0.000 0.975 196 Q CA 2.156 57.980 55.803 0.034 0.000 0.836 196 Q CB -1.360 27.387 28.738 0.016 0.000 0.896 196 Q HN 0.348 nan 8.270 nan 0.000 0.428 197 P HA -0.131 nan 4.420 nan 0.000 0.218 197 P C 0.910 178.328 177.300 0.197 0.000 1.148 197 P CA 1.111 64.175 63.100 -0.060 0.000 0.822 197 P CB -0.076 31.359 31.700 -0.442 0.000 0.784 198 L N -1.090 120.273 121.223 0.234 0.000 2.017 198 L HA -0.152 4.188 4.340 0.000 0.000 0.208 198 L C 2.760 179.798 176.870 0.281 0.000 1.073 198 L CA 1.567 56.493 54.840 0.142 0.000 0.745 198 L CB -0.599 41.261 42.059 -0.331 0.000 0.894 198 L HN -0.110 nan 8.230 nan 0.000 0.432 199 R N -0.105 120.521 120.500 0.209 0.000 2.073 199 R HA -0.155 4.185 4.340 0.000 0.000 0.234 199 R C 1.907 178.363 176.300 0.259 0.000 1.134 199 R CA 1.584 57.836 56.100 0.254 0.000 0.952 199 R CB -0.390 30.004 30.300 0.157 0.000 0.850 199 R HN 0.381 nan 8.270 nan 0.000 0.433 200 D N -0.426 120.082 120.400 0.179 0.000 2.144 200 D HA -0.088 4.552 4.640 0.000 0.000 0.200 200 D C 1.733 178.129 176.300 0.161 0.000 0.978 200 D CA 1.314 55.393 54.000 0.132 0.000 0.833 200 D CB -0.184 40.659 40.800 0.071 0.000 0.961 200 D HN 0.173 nan 8.370 nan 0.000 0.470 201 T N 0.020 114.716 114.554 0.238 0.000 2.737 201 T HA -0.172 4.178 4.350 0.000 0.000 0.265 201 T C 1.796 176.654 174.700 0.262 0.000 1.038 201 T CA 0.848 63.109 62.100 0.268 0.000 1.144 201 T CB -0.453 68.648 68.868 0.389 0.000 0.866 201 T HN 0.210 nan 8.240 nan 0.000 0.434 202 Y N 2.383 122.820 120.300 0.229 0.000 2.097 202 Y HA -0.170 4.381 4.550 0.000 0.000 0.282 202 Y C 2.681 178.619 175.900 0.063 0.000 1.152 202 Y CA 1.763 59.934 58.100 0.119 0.000 1.136 202 Y CB -0.293 38.223 38.460 0.093 0.000 0.975 202 Y HN -0.020 nan 8.280 nan 0.000 0.498 203 R N 0.226 120.709 120.500 -0.028 0.000 2.081 203 R HA -0.169 4.171 4.340 0.000 0.000 0.235 203 R C 1.704 177.920 176.300 -0.141 0.000 1.131 203 R CA 2.113 58.120 56.100 -0.154 0.000 0.960 203 R CB -0.414 29.906 30.300 0.034 0.000 0.856 203 R HN 0.344 nan 8.270 nan 0.000 0.436 204 D N 0.289 120.669 120.400 -0.033 0.000 2.144 204 D HA -0.105 4.535 4.640 0.000 0.000 0.199 204 D C 1.696 178.001 176.300 0.010 0.000 0.984 204 D CA 1.502 55.505 54.000 0.005 0.000 0.834 204 D CB -0.209 40.624 40.800 0.055 0.000 0.955 204 D HN 0.428 nan 8.370 nan 0.000 0.465 205 A N 0.240 123.047 122.820 -0.023 0.000 1.969 205 A HA -0.097 4.223 4.320 0.000 0.000 0.218 205 A C 2.424 179.928 177.584 -0.133 0.000 1.169 205 A CA 1.009 53.040 52.037 -0.009 0.000 0.635 205 A CB -0.439 18.526 19.000 -0.059 0.000 0.810 205 A HN 0.154 nan 8.150 nan 0.000 0.445 206 V N -0.541 119.208 119.914 -0.275 0.000 2.346 206 V HA -0.176 3.944 4.120 0.000 0.000 0.244 206 V C 2.523 178.540 176.094 -0.129 0.000 1.037 206 V CA 2.007 64.148 62.300 -0.265 0.000 1.029 206 V CB -0.536 31.032 31.823 -0.426 0.000 0.663 206 V HN 0.548 nan 8.190 nan 0.000 0.454 207 M N -0.345 119.195 119.600 -0.101 0.000 2.435 207 M HA 0.227 4.707 4.480 0.000 0.000 0.265 207 M C 1.207 177.501 176.300 -0.009 0.000 1.104 207 M CA 1.281 56.552 55.300 -0.049 0.000 1.140 207 M CB 0.320 32.893 32.600 -0.044 0.000 1.372 207 M HN 0.440 nan 8.290 nan 0.000 0.456 208 G N -0.518 108.293 108.800 0.018 0.000 4.775 208 G HA2 0.160 4.120 3.960 0.000 0.000 0.222 208 G HA3 0.160 4.120 3.960 0.000 0.000 0.222 208 G C -1.398 173.553 174.900 0.086 0.000 0.974 208 G CA -0.504 44.621 45.100 0.041 0.000 0.614 208 G HN 0.123 nan 8.290 nan 0.000 0.427 209 Y N 1.389 121.671 120.300 -0.029 0.000 2.610 209 Y HA 0.234 4.784 4.550 0.000 0.000 0.332 209 Y C 0.997 176.894 175.900 -0.005 0.000 1.201 209 Y CA 0.319 58.409 58.100 -0.016 0.000 1.465 209 Y CB 1.145 39.591 38.460 -0.024 0.000 1.283 209 Y HN 0.314 nan 8.280 nan 0.000 0.563 210 Q N 4.633 124.149 119.800 -0.474 0.000 2.159 210 Q HA 0.308 4.648 4.340 0.000 0.000 0.217 210 Q C 0.547 176.237 176.000 -0.516 0.000 0.818 210 Q CA 0.501 56.091 55.803 -0.356 0.000 1.008 210 Q CB 0.655 29.291 28.738 -0.169 0.000 1.148 210 Q HN 1.033 nan 8.270 nan 0.000 0.491 211 G N 1.033 109.141 108.800 -1.153 0.000 2.592 211 G HA2 -0.220 3.740 3.960 0.000 0.000 0.684 211 G HA3 -0.220 3.740 3.960 0.000 0.000 0.684 211 G C 0.216 174.860 174.900 -0.426 0.000 1.291 211 G CA -0.249 44.379 45.100 -0.788 0.000 0.891 211 G HN 0.212 nan 8.290 nan 0.000 0.544 212 I N -0.677 119.831 120.570 -0.103 0.000 2.286 212 I HA -0.035 4.135 4.170 0.000 0.000 0.245 212 I C 2.404 178.691 176.117 0.284 0.000 1.104 212 I CA 1.401 62.776 61.300 0.125 0.000 1.397 212 I CB -0.150 37.905 38.000 0.093 0.000 1.072 212 I HN 0.591 nan 8.210 nan 0.000 0.417 213 Y N 1.016 121.365 120.300 0.082 0.000 2.242 213 Y HA -0.077 4.473 4.550 -0.000 0.000 0.291 213 Y C 2.686 178.691 175.900 0.175 0.000 1.137 213 Y CA 0.588 58.781 58.100 0.156 0.000 1.181 213 Y CB -1.521 36.999 38.460 0.100 0.000 0.989 213 Y HN 0.232 nan 8.280 nan 0.000 0.527 214 A N 0.220 123.171 122.820 0.219 0.000 1.902 214 A HA -0.167 4.153 4.320 0.000 0.000 0.217 214 A C 2.380 180.049 177.584 0.141 0.000 1.181 214 A CA 1.537 53.646 52.037 0.120 0.000 0.623 214 A CB -1.087 17.910 19.000 -0.006 0.000 0.818 214 A HN 0.456 nan 8.150 nan 0.000 0.443 215 I N -1.408 119.254 120.570 0.154 0.000 2.394 215 I HA -0.214 3.956 4.170 0.000 0.000 0.251 215 I C 2.367 178.650 176.117 0.277 0.000 1.136 215 I CA 1.124 62.553 61.300 0.215 0.000 1.425 215 I CB -0.147 38.034 38.000 0.302 0.000 1.079 215 I HN 0.752 nan 8.210 nan 0.000 0.425 216 W N 0.691 122.099 121.300 0.180 0.000 2.355 216 W HA -0.257 4.403 4.660 0.000 0.000 0.309 216 W C 2.658 179.276 176.519 0.164 0.000 1.206 216 W CA 1.604 59.075 57.345 0.210 0.000 1.284 216 W CB -0.467 29.174 29.460 0.301 0.000 1.145 216 W HN 0.201 nan 8.180 nan 0.000 0.502 217 S N 0.848 116.661 115.700 0.189 0.000 2.370 217 S HA -0.229 4.241 4.470 0.000 0.000 0.226 217 S C 1.361 175.942 174.600 -0.032 0.000 1.033 217 S CA 2.214 60.440 58.200 0.042 0.000 1.011 217 S CB -0.563 62.701 63.200 0.108 0.000 0.852 217 S HN 0.208 nan 8.310 nan 0.000 0.457 218 D N 1.150 121.563 120.400 0.023 0.000 2.117 218 D HA -0.040 4.600 4.640 0.000 0.000 0.197 218 D C 1.970 178.273 176.300 0.004 0.000 0.987 218 D CA 0.982 54.992 54.000 0.016 0.000 0.829 218 D CB -0.487 40.352 40.800 0.064 0.000 0.961 218 D HN 0.399 nan 8.370 nan 0.000 0.460 219 L N 0.381 121.607 121.223 0.005 0.000 2.046 219 L HA -0.155 4.185 4.340 0.000 0.000 0.208 219 L C 1.537 178.373 176.870 -0.057 0.000 1.077 219 L CA 0.904 55.779 54.840 0.057 0.000 0.747 219 L CB -0.311 41.694 42.059 -0.090 0.000 0.896 219 L HN 0.056 nan 8.230 nan 0.000 0.432 223 F N 2.094 121.992 119.950 -0.088 0.000 2.623 223 F HA 0.349 4.877 4.527 0.000 0.000 0.361 223 F C -1.749 173.997 175.800 -0.091 0.000 1.469 223 F CA -1.634 56.315 58.000 -0.085 0.000 1.126 223 F CB 1.186 40.133 39.000 -0.088 0.000 1.221 223 F HN -0.136 nan 8.300 nan 0.000 0.536 224 P HA -0.115 nan 4.420 nan 0.000 0.220 224 P C 0.429 177.736 177.300 0.012 0.000 1.148 224 P CA 1.470 64.564 63.100 -0.009 0.000 0.803 224 P CB 0.428 32.107 31.700 -0.035 0.000 0.782 225 N N -0.821 117.895 118.700 0.026 0.000 2.200 225 N HA 0.144 4.884 4.740 0.000 0.000 0.224 225 N C 1.083 176.620 175.510 0.044 0.000 1.179 225 N CA 0.119 53.184 53.050 0.025 0.000 0.877 225 N CB 0.636 39.129 38.487 0.011 0.000 1.072 225 N HN 0.116 nan 8.380 nan 0.000 0.519 226 G N -0.072 108.779 108.800 0.085 0.000 2.509 226 G HA2 0.094 4.054 3.960 0.000 0.000 0.269 226 G HA3 0.094 4.054 3.960 0.000 0.000 0.269 226 G C -0.665 174.247 174.900 0.021 0.000 1.416 226 G CA -0.033 45.121 45.100 0.089 0.000 1.052 226 G HN 0.049 nan 8.290 nan 0.000 0.542 227 D N -0.548 119.828 120.400 -0.040 0.000 2.458 227 D HA 0.278 4.918 4.640 0.000 0.000 0.258 227 D C 1.338 177.568 176.300 -0.116 0.000 1.134 227 D CA -0.510 53.456 54.000 -0.056 0.000 0.915 227 D CB 0.539 41.306 40.800 -0.055 0.000 1.028 227 D HN 0.166 nan 8.370 nan 0.000 0.508 228 I N 1.553 122.078 120.570 -0.076 0.000 2.493 228 I HA -0.175 3.995 4.170 0.000 0.000 0.254 228 I C 1.740 177.846 176.117 -0.018 0.000 1.160 228 I CA 0.658 61.895 61.300 -0.104 0.000 1.445 228 I CB 0.108 38.060 38.000 -0.081 0.000 1.086 228 I HN 0.328 nan 8.210 nan 0.000 0.433 229 D N 0.165 120.587 120.400 0.036 0.000 2.117 229 D HA -0.216 4.425 4.640 0.000 0.000 0.197 229 D C 2.297 178.609 176.300 0.019 0.000 0.987 229 D CA 1.491 55.528 54.000 0.060 0.000 0.829 229 D CB 0.090 40.927 40.800 0.063 0.000 0.961 229 D HN 0.075 nan 8.370 nan 0.000 0.460 230 S N -1.335 114.349 115.700 -0.026 0.000 2.383 230 S HA -0.095 4.375 4.470 0.000 0.000 0.227 230 S C 2.023 176.594 174.600 -0.049 0.000 1.026 230 S CA 1.004 59.181 58.200 -0.038 0.000 0.981 230 S CB -0.278 62.880 63.200 -0.070 0.000 0.818 230 S HN 0.176 nan 8.310 nan 0.000 0.472 231 V N 2.156 121.973 119.914 -0.162 0.000 2.295 231 V HA -0.184 3.936 4.120 0.000 0.000 0.246 231 V C 2.212 178.356 176.094 0.083 0.000 1.049 231 V CA 1.979 64.176 62.300 -0.172 0.000 1.024 231 V CB -0.690 30.806 31.823 -0.546 0.000 0.648 231 V HN 0.498 nan 8.190 nan 0.000 0.447 232 I N -0.430 120.172 120.570 0.053 0.000 2.151 232 I HA -0.283 3.887 4.170 0.000 0.000 0.243 232 I C 2.430 178.598 176.117 0.086 0.000 1.080 232 I CA 1.629 62.987 61.300 0.097 0.000 1.339 232 I CB -0.436 37.630 38.000 0.111 0.000 1.039 232 I HN 0.322 nan 8.210 nan 0.000 0.409 233 L N 0.733 122.001 121.223 0.075 0.000 2.046 233 L HA -0.235 4.105 4.340 0.000 0.000 0.208 233 L C 2.339 179.257 176.870 0.080 0.000 1.077 233 L CA 1.737 56.612 54.840 0.059 0.000 0.747 233 L CB -0.913 41.175 42.059 0.049 0.000 0.896 233 L HN 0.274 nan 8.230 nan 0.000 0.432 234 F N -0.371 119.556 119.950 -0.039 0.000 2.126 234 F HA -0.246 4.281 4.527 0.000 0.000 0.299 234 F C 1.943 177.732 175.800 -0.017 0.000 1.096 234 F CA 1.960 59.935 58.000 -0.041 0.000 1.255 234 F CB -0.407 38.556 39.000 -0.061 0.000 0.997 234 F HN 0.087 nan 8.300 nan 0.000 0.479 235 L N 0.037 121.180 121.223 -0.134 0.000 2.027 235 L HA -0.150 4.190 4.340 0.000 0.000 0.206 235 L C 1.755 178.543 176.870 -0.137 0.000 1.074 235 L CA 0.826 55.546 54.840 -0.200 0.000 0.745 235 L CB -0.858 41.230 42.059 0.047 0.000 0.898 235 L HN 0.229 nan 8.230 nan 0.000 0.433 239 L N 0.955 122.153 121.223 -0.042 0.000 2.156 239 L HA -0.052 4.288 4.340 0.000 0.000 0.208 239 L C 2.503 179.359 176.870 -0.024 0.000 1.095 239 L CA 1.666 56.513 54.840 0.012 0.000 0.770 239 L CB -0.197 41.846 42.059 -0.026 0.000 0.914 239 L HN 0.427 nan 8.230 nan 0.000 0.439 240 S N 0.005 115.678 115.700 -0.044 0.000 2.383 240 S HA -0.098 4.372 4.470 0.000 0.000 0.227 240 S C 2.242 176.825 174.600 -0.029 0.000 1.026 240 S CA 1.024 59.202 58.200 -0.037 0.000 0.981 240 S CB -0.199 62.978 63.200 -0.039 0.000 0.818 240 S HN 0.479 nan 8.310 nan 0.000 0.472 241 A N 2.299 125.097 122.820 -0.036 0.000 1.877 241 A HA -0.183 4.138 4.320 0.000 0.000 0.216 241 A C 1.796 179.377 177.584 -0.006 0.000 1.186 241 A CA 1.826 53.848 52.037 -0.025 0.000 0.620 241 A CB -0.831 18.144 19.000 -0.042 0.000 0.822 241 A HN 0.340 nan 8.150 nan 0.000 0.443 242 D N -0.489 119.913 120.400 0.003 0.000 2.133 242 D HA -0.164 4.477 4.640 0.000 0.000 0.195 242 D C 1.765 178.069 176.300 0.008 0.000 0.997 242 D CA 1.416 55.431 54.000 0.024 0.000 0.840 242 D CB -0.414 40.416 40.800 0.050 0.000 0.947 242 D HN 0.370 nan 8.370 nan 0.000 0.452 243 L N 0.764 121.983 121.223 -0.006 0.000 2.093 243 L HA -0.137 4.203 4.340 0.000 0.000 0.208 243 L C 1.796 178.660 176.870 -0.009 0.000 1.085 243 L CA 1.530 56.361 54.840 -0.014 0.000 0.755 243 L CB -0.455 41.590 42.059 -0.024 0.000 0.904 243 L HN -0.114 nan 8.230 nan 0.000 0.435 244 Q N -0.434 119.362 119.800 -0.006 0.000 2.291 244 Q HA -0.080 4.260 4.340 0.000 0.000 0.206 244 Q C 2.217 178.218 176.000 0.001 0.000 0.976 244 Q CA 1.370 57.171 55.803 -0.004 0.000 0.875 244 Q CB -0.531 28.205 28.738 -0.004 0.000 0.927 244 Q HN 0.786 nan 8.270 nan 0.000 0.450 245 S N -1.805 113.899 115.700 0.006 0.000 2.540 245 S HA 0.130 4.600 4.470 0.000 0.000 0.218 245 S C 0.689 175.293 174.600 0.007 0.000 0.977 245 S CA -0.382 57.823 58.200 0.009 0.000 0.918 245 S CB 0.346 63.558 63.200 0.020 0.000 0.806 245 S HN 0.051 nan 8.310 nan 0.000 0.496 246 Q N 1.737 121.539 119.800 0.002 0.000 2.337 246 Q HA 0.375 4.715 4.340 0.000 0.000 0.255 246 Q C 0.027 176.025 176.000 -0.004 0.000 0.997 246 Q CA 0.123 55.926 55.803 -0.001 0.000 0.925 246 Q CB 0.916 29.650 28.738 -0.006 0.000 1.212 246 Q HN 0.432 nan 8.270 nan 0.000 0.436 247 Q N 1.149 120.948 119.800 -0.003 0.000 2.204 247 Q HA 0.122 4.462 4.340 0.000 0.000 0.209 247 Q C 0.932 176.929 176.000 -0.005 0.000 0.861 247 Q CA -0.001 55.800 55.803 -0.004 0.000 0.971 247 Q CB 0.692 29.428 28.738 -0.002 0.000 1.095 247 Q HN 0.652 nan 8.270 nan 0.000 0.486 248 S N -0.848 114.848 115.700 -0.006 0.000 2.371 248 S HA 0.125 4.595 4.470 0.000 0.000 0.221 248 S C 1.483 176.079 174.600 -0.007 0.000 1.036 248 S CA 1.467 59.663 58.200 -0.006 0.000 0.965 248 S CB 0.018 63.213 63.200 -0.008 0.000 0.845 248 S HN 0.615 nan 8.310 nan 0.000 0.475 249 G N 0.368 109.162 108.800 -0.009 0.000 3.922 249 G HA2 -0.358 3.603 3.960 0.000 0.000 0.208 249 G HA3 -0.358 3.603 3.960 0.000 0.000 0.208 249 G C 1.467 176.361 174.900 -0.011 0.000 1.491 249 G CA 0.912 46.006 45.100 -0.009 0.000 1.017 249 G HN 1.265 nan 8.290 nan 0.000 0.603 250 S N 1.505 117.200 115.700 -0.010 0.000 2.368 250 S HA 0.203 4.673 4.470 0.000 0.000 0.224 250 S C 2.517 177.108 174.600 -0.014 0.000 1.029 250 S CA 2.003 60.197 58.200 -0.010 0.000 0.988 250 S CB -0.927 62.268 63.200 -0.008 0.000 0.838 250 S HN 1.828 nan 8.310 nan 0.000 0.462 251 G N 1.804 110.595 108.800 -0.015 0.000 2.418 251 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 251 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 251 G C 1.718 176.603 174.900 -0.025 0.000 1.158 251 G CA 0.430 45.519 45.100 -0.019 0.000 0.771 251 G HN 0.493 nan 8.290 nan 0.000 0.545 252 R N 0.572 121.060 120.500 -0.021 0.000 2.081 252 R HA 0.022 4.362 4.340 0.000 0.000 0.235 252 R C 1.199 177.482 176.300 -0.029 0.000 1.131 252 R CA 0.646 56.732 56.100 -0.024 0.000 0.960 252 R CB -0.201 30.088 30.300 -0.018 0.000 0.856 252 R HN 0.476 nan 8.270 nan 0.000 0.436 256 G N 1.325 110.078 108.800 -0.078 0.000 2.476 256 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 256 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 256 G C 1.290 176.143 174.900 -0.078 0.000 1.164 256 G CA 1.548 46.608 45.100 -0.066 0.000 0.768 256 G HN 0.255 nan 8.290 nan 0.000 0.560 257 I N 0.341 120.863 120.570 -0.081 0.000 2.163 257 I HA -0.204 3.966 4.170 0.000 0.000 0.243 257 I C 2.803 178.835 176.117 -0.143 0.000 1.085 257 I CA 0.849 62.108 61.300 -0.070 0.000 1.347 257 I CB -0.374 37.613 38.000 -0.020 0.000 1.044 257 I HN 0.061 nan 8.210 nan 0.000 0.408 258 V N 0.865 120.588 119.914 -0.318 0.000 2.358 258 V HA -0.255 3.865 4.120 0.000 0.000 0.246 258 V C 2.297 178.258 176.094 -0.223 0.000 1.047 258 V CA 1.747 63.748 62.300 -0.499 0.000 1.035 258 V CB -0.465 30.932 31.823 -0.709 0.000 0.658 258 V HN 0.332 nan 8.190 nan 0.000 0.452 259 I N 0.061 120.536 120.570 -0.157 0.000 2.179 259 I HA -0.234 3.936 4.170 0.000 0.000 0.242 259 I C 2.637 178.716 176.117 -0.064 0.000 1.088 259 I CA 1.652 62.897 61.300 -0.092 0.000 1.357 259 I CB -0.384 37.571 38.000 -0.076 0.000 1.051 259 I HN 0.243 nan 8.210 nan 0.000 0.409 260 S N 0.355 116.019 115.700 -0.060 0.000 2.370 260 S HA -0.215 4.255 4.470 0.000 0.000 0.226 260 S C 1.630 176.209 174.600 -0.036 0.000 1.033 260 S CA 1.559 59.733 58.200 -0.042 0.000 1.011 260 S CB -0.337 62.842 63.200 -0.035 0.000 0.852 260 S HN 0.433 nan 8.310 nan 0.000 0.457 261 D N 1.383 121.770 120.400 -0.023 0.000 2.117 261 D HA -0.028 4.612 4.640 0.000 0.000 0.197 261 D C 1.931 178.227 176.300 -0.007 0.000 0.987 261 D CA 0.747 54.754 54.000 0.011 0.000 0.829 261 D CB -0.416 40.456 40.800 0.120 0.000 0.961 261 D HN 0.302 nan 8.370 nan 0.000 0.460 262 L N 0.209 121.431 121.223 -0.002 0.000 2.079 262 L HA -0.174 4.166 4.340 0.000 0.000 0.210 262 L C 1.549 178.406 176.870 -0.022 0.000 1.081 262 L CA 0.598 55.443 54.840 0.009 0.000 0.752 262 L CB -0.391 41.674 42.059 0.011 0.000 0.896 262 L HN 0.042 nan 8.230 nan 0.000 0.433 268 F N 0.378 120.255 119.950 -0.123 0.000 2.661 268 F HA 0.468 4.995 4.527 0.000 0.000 0.298 268 F C 1.301 177.088 175.800 -0.022 0.000 1.137 268 F CA 1.294 59.181 58.000 -0.187 0.000 1.454 268 F CB 0.219 38.879 39.000 -0.567 0.000 1.103 268 F HN 0.097 nan 8.300 nan 0.000 0.577 269 G N 0.000 108.921 108.800 0.202 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.187 45.100 0.145 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925