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 3ofn_1_N DATA FIRST_RESID 8 DATA SEQUENCE PITGKVTAVI GAIVDVHFEQ SELPAILNAL EIKTPQGKLV LEVAQHLGEN DATA SEQUENCE TVRTIAMDGT EGLVRGEKVL DTGGPISVPV GRETLGRIIN VIGEPIDERG DATA SEQUENCE PIKSKLRKPI HADPPSFAEQ STSAEILETG IKVVDLLAPY ARGGKIGLFG DATA SEQUENCE GAGVGKTVFI QELINNIAKA HGGFSVFTGV GERTREGNDL YREMKETGVI DATA SEQUENCE NLEGESKVAL VFGQMNEPPG ARARVALTGL TIAEYFRDEE GQDVLLFIDN DATA SEQUENCE IFRFTQAGSE VSALLGRIPS AVGYQPTLAT DMGLLQERIT TTKKGSVTSV DATA SEQUENCE QAVYVPADDL TDPAPATTFA HLDATTVLSR GISELGIYPA VDPLDSKSRL DATA SEQUENCE LDAAVVGQEH YDVASKVQET LQTYKSLQDI IAILGXXXXX EQDKLTVERA DATA SEQUENCE RKIQRFLSQP FAVAEVFTGI PGKLVRLKDT VASFKAVLEG KYDNIPEHAF DATA SEQUENCE YMVGGIEDVV AKAEKLAA 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.327 177.300 0.045 0.000 1.155 8 P CA 0.000 63.116 63.100 0.026 0.000 0.800 8 P CB 0.000 31.716 31.700 0.027 0.000 0.726 9 I N 1.410 122.010 120.570 0.050 0.000 2.452 9 I HA 0.226 4.395 4.170 -0.001 0.000 0.287 9 I C 0.519 176.754 176.117 0.196 0.000 1.079 9 I CA 0.527 61.882 61.300 0.093 0.000 1.387 9 I CB 0.855 38.864 38.000 0.014 0.000 1.404 9 I HN 0.305 nan 8.210 nan 0.000 0.522 10 T N 4.724 119.405 114.554 0.211 0.000 2.895 10 T HA 0.677 5.027 4.350 -0.001 0.000 0.283 10 T C 0.217 175.019 174.700 0.171 0.000 1.014 10 T CA -0.468 61.741 62.100 0.182 0.000 1.037 10 T CB 1.753 70.670 68.868 0.082 0.000 1.006 10 T HN 0.862 nan 8.240 nan 0.000 0.468 11 G N 1.489 110.225 108.800 -0.107 0.000 2.866 11 G HA2 0.741 4.701 3.960 -0.001 0.000 0.289 11 G HA3 0.741 4.701 3.960 -0.001 0.000 0.289 11 G C -1.796 172.892 174.900 -0.353 0.000 1.396 11 G CA -0.800 43.916 45.100 -0.641 0.000 0.848 11 G HN 0.555 nan 8.290 nan 0.000 0.515 12 K N -0.201 119.982 120.400 -0.362 0.000 2.535 12 K HA 0.487 4.806 4.320 -0.001 0.000 0.250 12 K C -0.896 175.619 176.600 -0.140 0.000 0.948 12 K CA -0.638 55.548 56.287 -0.169 0.000 0.796 12 K CB 2.951 35.395 32.500 -0.095 0.000 1.216 12 K HN 0.274 nan 8.250 nan 0.000 0.432 13 V N 3.231 123.089 119.914 -0.093 0.000 2.485 13 V HA -0.035 4.085 4.120 -0.001 0.000 0.287 13 V C 1.299 177.370 176.094 -0.038 0.000 1.022 13 V CA 0.721 62.988 62.300 -0.055 0.000 1.067 13 V CB 0.695 32.497 31.823 -0.035 0.000 0.967 13 V HN 1.058 nan 8.190 nan 0.000 0.479 14 T N 1.643 116.185 114.554 -0.020 0.000 3.023 14 T HA 0.468 4.817 4.350 -0.001 0.000 0.249 14 T C 0.508 175.203 174.700 -0.009 0.000 1.050 14 T CA 0.508 62.598 62.100 -0.017 0.000 1.088 14 T CB 0.479 69.345 68.868 -0.004 0.000 0.946 14 T HN 0.840 nan 8.240 nan 0.000 0.480 15 A N 0.790 123.610 122.820 -0.000 0.000 2.449 15 A HA 0.728 5.047 4.320 -0.001 0.000 0.302 15 A C -1.267 176.318 177.584 0.002 0.000 1.048 15 A CA -0.717 51.321 52.037 0.002 0.000 0.708 15 A CB 2.040 21.045 19.000 0.009 0.000 1.274 15 A HN 0.266 nan 8.150 nan 0.000 0.410 16 V N 3.014 122.928 119.914 0.000 0.000 2.380 16 V HA 0.414 4.534 4.120 -0.001 0.000 0.286 16 V C -0.730 175.365 176.094 0.001 0.000 1.015 16 V CA 0.091 62.392 62.300 0.001 0.000 0.834 16 V CB 0.885 32.707 31.823 -0.002 0.000 1.009 16 V HN 0.713 nan 8.190 nan 0.000 0.428 17 I N 4.790 125.362 120.570 0.003 0.000 2.668 17 I HA 0.579 4.748 4.170 -0.001 0.000 0.276 17 I C 1.144 177.262 176.117 0.002 0.000 1.139 17 I CA 0.080 61.381 61.300 0.002 0.000 1.133 17 I CB 1.076 39.078 38.000 0.003 0.000 1.327 17 I HN 0.815 nan 8.210 nan 0.000 0.520 18 G N 3.927 112.727 108.800 0.000 0.000 2.622 18 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.307 18 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.307 18 G C 1.016 175.917 174.900 0.002 0.000 1.226 18 G CA 0.510 45.611 45.100 0.000 0.000 0.997 18 G HN 0.707 nan 8.290 nan 0.000 0.551 19 A N -0.475 122.346 122.820 0.002 0.000 2.209 19 A HA 0.420 4.740 4.320 -0.001 0.000 0.212 19 A C 1.216 178.803 177.584 0.006 0.000 1.158 19 A CA 1.253 53.292 52.037 0.004 0.000 0.742 19 A CB -0.199 18.802 19.000 0.002 0.000 0.790 19 A HN 0.628 nan 8.150 nan 0.000 0.472 20 I N 1.107 121.680 120.570 0.006 0.000 2.395 20 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 20 I C -0.467 175.657 176.117 0.011 0.000 1.023 20 I CA -0.368 60.937 61.300 0.008 0.000 1.350 20 I CB 1.023 39.027 38.000 0.007 0.000 1.409 20 I HN -0.066 nan 8.210 nan 0.000 0.507 21 V N 5.192 125.116 119.914 0.017 0.000 2.623 21 V HA 0.384 4.503 4.120 -0.001 0.000 0.304 21 V C -0.833 175.279 176.094 0.030 0.000 1.054 21 V CA -0.918 61.393 62.300 0.020 0.000 0.882 21 V CB 2.249 34.084 31.823 0.020 0.000 1.002 21 V HN 0.528 nan 8.190 nan 0.000 0.424 22 D N 3.227 123.644 120.400 0.028 0.000 2.280 22 D HA 0.591 5.231 4.640 -0.001 0.000 0.236 22 D C -0.515 175.805 176.300 0.033 0.000 1.082 22 D CA -0.062 53.963 54.000 0.042 0.000 0.834 22 D CB 2.171 42.995 40.800 0.041 0.000 1.100 22 D HN 0.308 nan 8.370 nan 0.000 0.486 23 V N 3.211 123.153 119.914 0.047 0.000 2.487 23 V HA 0.171 4.291 4.120 -0.001 0.000 0.298 23 V C -0.048 176.019 176.094 -0.044 0.000 1.028 23 V CA -0.847 61.431 62.300 -0.037 0.000 0.860 23 V CB 1.793 33.579 31.823 -0.062 0.000 0.991 23 V HN 0.567 nan 8.190 nan 0.000 0.427 24 H N 4.450 123.390 119.070 -0.218 0.000 2.487 24 H HA 0.590 5.146 4.556 -0.000 0.000 0.333 24 H C -1.600 173.512 175.328 -0.360 0.000 1.114 24 H CA -0.116 55.842 56.048 -0.150 0.000 1.310 24 H CB 1.297 31.006 29.762 -0.088 0.000 1.462 24 H HN 0.489 nan 8.280 nan 0.000 0.516 25 F N 1.110 120.748 119.950 -0.521 0.000 2.679 25 F HA 0.213 4.739 4.527 -0.001 0.000 0.341 25 F C 0.474 176.071 175.800 -0.338 0.000 1.095 25 F CA -0.988 56.849 58.000 -0.273 0.000 1.004 25 F CB 1.001 39.904 39.000 -0.162 0.000 1.388 25 F HN 0.446 nan 8.300 nan 0.000 0.505 26 E N 0.501 120.784 120.200 0.140 0.000 2.369 26 E HA 0.076 4.426 4.350 -0.001 0.000 0.255 26 E C -0.461 176.144 176.600 0.008 0.000 1.172 26 E CA -0.379 56.062 56.400 0.067 0.000 0.932 26 E CB 0.448 30.199 29.700 0.085 0.000 1.040 26 E HN 0.338 nan 8.360 nan 0.000 0.454 27 Q N 0.779 120.581 119.800 0.003 0.000 2.364 27 Q HA -0.019 4.320 4.340 -0.001 0.000 0.267 27 Q C -0.271 175.707 176.000 -0.038 0.000 0.999 27 Q CA 0.535 56.325 55.803 -0.022 0.000 0.886 27 Q CB 0.464 29.200 28.738 -0.004 0.000 1.243 27 Q HN 0.734 nan 8.270 nan 0.000 0.415 28 S N 2.016 117.676 115.700 -0.066 0.000 3.521 28 S HA -0.239 4.231 4.470 -0.001 0.000 0.362 28 S C 0.300 174.849 174.600 -0.085 0.000 1.044 28 S CA 1.616 59.768 58.200 -0.079 0.000 1.091 28 S CB -1.154 62.013 63.200 -0.055 0.000 0.908 28 S HN 0.842 nan 8.310 nan 0.000 0.473 29 E N -0.556 119.580 120.200 -0.108 0.000 2.714 29 E HA 0.328 4.677 4.350 -0.001 0.000 0.219 29 E C -0.017 176.430 176.600 -0.255 0.000 0.979 29 E CA -0.435 55.890 56.400 -0.125 0.000 1.092 29 E CB 0.316 29.983 29.700 -0.054 0.000 1.049 29 E HN 0.723 nan 8.360 nan 0.000 0.487 30 L N 3.866 124.928 121.223 -0.268 0.000 2.410 30 L HA 0.256 4.595 4.340 -0.001 0.000 0.273 30 L C -1.906 174.800 176.870 -0.274 0.000 1.144 30 L CA -1.458 53.167 54.840 -0.358 0.000 0.863 30 L CB 0.106 41.938 42.059 -0.378 0.000 1.140 30 L HN 0.022 nan 8.230 nan 0.000 0.463 31 P HA 0.130 nan 4.420 nan 0.000 0.271 31 P C -0.365 176.970 177.300 0.059 0.000 1.216 31 P CA -0.366 62.626 63.100 -0.179 0.000 0.771 31 P CB 0.954 32.496 31.700 -0.262 0.000 0.864 32 A N 4.191 127.026 122.820 0.025 0.000 2.429 32 A HA 0.197 4.516 4.320 -0.001 0.000 0.242 32 A C 0.646 178.174 177.584 -0.095 0.000 1.088 32 A CA -0.418 51.634 52.037 0.025 0.000 0.784 32 A CB -0.431 18.570 19.000 0.003 0.000 1.038 32 A HN 0.552 nan 8.150 nan 0.000 0.501 33 I N 0.330 120.786 120.570 -0.191 0.000 2.692 33 I HA 0.032 4.201 4.170 -0.001 0.000 0.284 33 I C 0.614 176.662 176.117 -0.116 0.000 1.159 33 I CA 0.631 61.812 61.300 -0.198 0.000 1.423 33 I CB 0.214 38.082 38.000 -0.221 0.000 1.380 33 I HN 0.684 nan 8.210 nan 0.000 0.580 34 L N 2.235 123.401 121.223 -0.094 0.000 4.950 34 L HA -0.271 4.068 4.340 -0.001 0.000 0.413 34 L C 0.055 176.951 176.870 0.043 0.000 1.020 34 L CA 0.040 54.857 54.840 -0.038 0.000 1.239 34 L CB -1.979 39.985 42.059 -0.158 0.000 2.004 34 L HN 0.707 nan 8.230 nan 0.000 0.658 35 N N 0.908 119.612 118.700 0.006 0.000 2.518 35 N HA 0.521 5.261 4.740 -0.001 0.000 0.266 35 N C 0.304 175.833 175.510 0.032 0.000 1.196 35 N CA 0.812 53.872 53.050 0.016 0.000 0.947 35 N CB 0.952 39.434 38.487 -0.010 0.000 1.098 35 N HN 0.304 nan 8.380 nan 0.000 0.450 36 A N 2.568 125.408 122.820 0.033 0.000 2.331 36 A HA 0.592 4.912 4.320 -0.001 0.000 0.283 36 A C -0.606 177.004 177.584 0.043 0.000 1.142 36 A CA -0.405 51.653 52.037 0.035 0.000 0.812 36 A CB 0.064 19.079 19.000 0.024 0.000 1.074 36 A HN 0.636 nan 8.150 nan 0.000 0.497 37 L N 1.738 122.996 121.223 0.058 0.000 2.381 37 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 37 L C -0.212 176.695 176.870 0.063 0.000 0.997 37 L CA -0.492 54.397 54.840 0.082 0.000 0.818 37 L CB 2.115 44.253 42.059 0.133 0.000 1.310 37 L HN 0.728 nan 8.230 nan 0.000 0.416 38 E N 2.927 123.164 120.200 0.061 0.000 2.199 38 E HA 0.613 4.963 4.350 -0.001 0.000 0.269 38 E C -1.263 175.359 176.600 0.037 0.000 0.899 38 E CA -0.639 55.785 56.400 0.041 0.000 0.772 38 E CB 3.142 32.861 29.700 0.031 0.000 1.155 38 E HN 0.411 nan 8.360 nan 0.000 0.408 39 I N 2.756 123.341 120.570 0.025 0.000 2.411 39 I HA 0.206 4.376 4.170 -0.001 0.000 0.284 39 I C -0.295 175.829 176.117 0.012 0.000 1.012 39 I CA -0.725 60.584 61.300 0.016 0.000 1.119 39 I CB 1.282 39.288 38.000 0.011 0.000 1.261 39 I HN 0.177 nan 8.210 nan 0.000 0.448 40 K N 5.813 126.219 120.400 0.010 0.000 2.336 40 K HA 0.225 4.545 4.320 -0.001 0.000 0.290 40 K C 0.214 176.816 176.600 0.004 0.000 1.067 40 K CA -0.178 56.114 56.287 0.007 0.000 0.962 40 K CB 0.239 32.743 32.500 0.007 0.000 1.008 40 K HN 0.622 nan 8.250 nan 0.000 0.467 41 T N -0.134 114.422 114.554 0.004 0.000 2.897 41 T HA 0.234 4.584 4.350 -0.001 0.000 0.278 41 T C -1.337 173.364 174.700 0.001 0.000 0.981 41 T CA -1.750 60.351 62.100 0.002 0.000 0.973 41 T CB 1.031 69.900 68.868 0.002 0.000 1.092 41 T HN 0.240 nan 8.240 nan 0.000 0.543 42 P HA -0.210 nan 4.420 nan 0.000 0.216 42 P C 1.719 179.019 177.300 -0.000 0.000 1.153 42 P CA 1.300 64.400 63.100 -0.000 0.000 0.848 42 P CB -0.007 31.693 31.700 -0.001 0.000 0.787 43 Q N 0.093 119.893 119.800 -0.000 0.000 2.181 43 Q HA -0.043 4.297 4.340 -0.001 0.000 0.205 43 Q C 1.301 177.301 176.000 -0.000 0.000 0.980 43 Q CA 2.165 57.968 55.803 -0.000 0.000 0.862 43 Q CB -0.401 28.337 28.738 -0.000 0.000 0.905 43 Q HN 0.279 nan 8.270 nan 0.000 0.429 44 G N 1.125 109.926 108.800 0.001 0.000 1.924 44 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.077 44 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.077 44 G C -1.105 173.797 174.900 0.003 0.000 1.448 44 G CA -0.149 44.952 45.100 0.001 0.000 1.087 44 G HN 0.474 nan 8.290 nan 0.000 0.304 45 K N -0.545 119.857 120.400 0.003 0.000 2.508 45 K HA 0.812 5.132 4.320 -0.001 0.000 0.260 45 K C -1.865 174.739 176.600 0.007 0.000 0.949 45 K CA -0.988 55.302 56.287 0.006 0.000 0.834 45 K CB 2.792 35.296 32.500 0.007 0.000 1.365 45 K HN 0.844 nan 8.250 nan 0.000 0.437 46 L N 2.132 123.360 121.223 0.010 0.000 2.319 46 L HA 0.417 4.756 4.340 -0.001 0.000 0.281 46 L C -1.475 175.405 176.870 0.017 0.000 1.005 46 L CA -0.563 54.284 54.840 0.011 0.000 0.828 46 L CB 1.871 43.936 42.059 0.010 0.000 1.227 46 L HN 0.588 nan 8.230 nan 0.000 0.415 47 V N 6.521 126.445 119.914 0.017 0.000 2.465 47 V HA 0.429 4.549 4.120 -0.001 0.000 0.279 47 V C 0.096 176.207 176.094 0.027 0.000 1.045 47 V CA -0.374 61.939 62.300 0.022 0.000 0.938 47 V CB 1.262 33.095 31.823 0.016 0.000 0.986 47 V HN 0.620 nan 8.190 nan 0.000 0.467 48 L N 4.300 125.546 121.223 0.037 0.000 2.365 48 L HA 0.646 4.986 4.340 -0.001 0.000 0.273 48 L C -0.146 176.752 176.870 0.047 0.000 1.000 48 L CA -0.466 54.398 54.840 0.042 0.000 0.819 48 L CB 2.085 44.173 42.059 0.049 0.000 1.284 48 L HN 0.570 nan 8.230 nan 0.000 0.418 49 E N 2.157 122.382 120.200 0.042 0.000 2.114 49 E HA 0.330 4.680 4.350 -0.001 0.000 0.266 49 E C -1.023 175.592 176.600 0.025 0.000 0.896 49 E CA -0.763 55.663 56.400 0.043 0.000 0.750 49 E CB 1.865 31.600 29.700 0.058 0.000 1.121 49 E HN 0.374 nan 8.360 nan 0.000 0.413 50 V N 3.731 123.654 119.914 0.015 0.000 2.557 50 V HA 0.004 4.124 4.120 -0.001 0.000 0.301 50 V C 0.951 177.005 176.094 -0.067 0.000 1.026 50 V CA 1.229 63.517 62.300 -0.021 0.000 1.137 50 V CB 0.832 32.629 31.823 -0.043 0.000 0.917 50 V HN 0.858 nan 8.190 nan 0.000 0.484 51 A N 4.136 126.911 122.820 -0.074 0.000 2.340 51 A HA 0.385 4.705 4.320 -0.001 0.000 0.213 51 A C 0.561 178.077 177.584 -0.113 0.000 1.299 51 A CA 0.017 52.001 52.037 -0.087 0.000 0.994 51 A CB 0.501 19.471 19.000 -0.048 0.000 1.132 51 A HN 0.742 nan 8.150 nan 0.000 0.519 52 Q N -0.432 119.297 119.800 -0.118 0.000 2.295 52 Q HA 0.316 4.656 4.340 -0.001 0.000 0.268 52 Q C -1.761 174.192 176.000 -0.079 0.000 1.010 52 Q CA -0.418 55.323 55.803 -0.103 0.000 0.856 52 Q CB 1.789 30.509 28.738 -0.030 0.000 1.349 52 Q HN 0.646 nan 8.270 nan 0.000 0.412 53 H N 2.977 122.049 119.070 0.003 0.000 2.846 53 H HA 0.171 4.727 4.556 -0.001 0.000 0.278 53 H C 0.768 176.104 175.328 0.013 0.000 1.117 53 H CA -0.236 55.816 56.048 0.008 0.000 1.406 53 H CB 0.760 30.518 29.762 -0.006 0.000 1.445 53 H HN 0.465 nan 8.280 nan 0.000 0.469 54 L N 3.025 124.335 121.223 0.145 0.000 2.478 54 L HA 0.119 4.458 4.340 -0.001 0.000 0.223 54 L C 1.313 178.227 176.870 0.072 0.000 1.140 54 L CA 0.539 55.432 54.840 0.088 0.000 0.842 54 L CB -0.354 41.751 42.059 0.077 0.000 0.953 54 L HN 0.911 nan 8.230 nan 0.000 0.452 55 G N 0.166 109.008 108.800 0.070 0.000 2.710 55 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.668 55 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.668 55 G C 0.059 174.987 174.900 0.048 0.000 1.320 55 G CA -0.399 44.725 45.100 0.040 0.000 0.860 55 G HN 0.284 nan 8.290 nan 0.000 0.538 56 E N -0.193 120.032 120.200 0.042 0.000 2.539 56 E HA -0.333 4.016 4.350 -0.001 0.000 0.253 56 E C 0.999 177.648 176.600 0.081 0.000 1.145 56 E CA 1.313 57.756 56.400 0.072 0.000 0.738 56 E CB -1.557 28.199 29.700 0.094 0.000 1.308 56 E HN 1.571 nan 8.360 nan 0.000 0.409 57 N N -2.409 116.289 118.700 -0.004 0.000 2.815 57 N HA -0.161 4.579 4.740 -0.001 0.000 0.247 57 N C -0.424 175.022 175.510 -0.107 0.000 1.030 57 N CA 2.024 55.008 53.050 -0.111 0.000 0.881 57 N CB -1.764 36.582 38.487 -0.235 0.000 1.134 57 N HN 0.375 nan 8.380 nan 0.000 0.582 58 T N 0.498 115.077 114.554 0.042 0.000 2.771 58 T HA 0.579 4.929 4.350 -0.001 0.000 0.291 58 T C 0.838 175.626 174.700 0.147 0.000 0.954 58 T CA -0.529 61.639 62.100 0.114 0.000 1.045 58 T CB 1.868 70.829 68.868 0.155 0.000 0.917 58 T HN 0.229 nan 8.240 nan 0.000 0.484 59 V N 1.769 121.803 119.914 0.201 0.000 2.966 59 V HA 0.797 4.917 4.120 -0.001 0.000 0.317 59 V C -0.209 175.965 176.094 0.133 0.000 1.070 59 V CA -1.413 61.015 62.300 0.213 0.000 1.008 59 V CB 1.668 33.668 31.823 0.294 0.000 1.070 59 V HN 0.881 nan 8.190 nan 0.000 0.457 60 R N 1.199 121.750 120.500 0.084 0.000 2.621 60 R HA 0.756 5.095 4.340 -0.001 0.000 0.292 60 R C -0.514 175.805 176.300 0.031 0.000 0.969 60 R CA 0.219 56.349 56.100 0.051 0.000 0.887 60 R CB 2.052 32.371 30.300 0.033 0.000 1.180 60 R HN 1.177 nan 8.270 nan 0.000 0.450 61 T N 1.359 115.933 114.554 0.034 0.000 2.907 61 T HA 0.566 4.916 4.350 -0.001 0.000 0.290 61 T C 0.114 174.826 174.700 0.019 0.000 1.066 61 T CA -1.013 61.104 62.100 0.028 0.000 1.012 61 T CB 1.155 70.050 68.868 0.046 0.000 1.184 61 T HN 0.582 nan 8.240 nan 0.000 0.522 62 I N -0.081 120.499 120.570 0.018 0.000 2.354 62 I HA 0.807 4.977 4.170 -0.001 0.000 0.292 62 I C 0.392 176.521 176.117 0.021 0.000 0.989 62 I CA -1.354 59.956 61.300 0.016 0.000 1.188 62 I CB 1.038 39.045 38.000 0.012 0.000 1.342 62 I HN 0.900 nan 8.210 nan 0.000 0.457 63 A N 6.665 129.496 122.820 0.017 0.000 2.448 63 A HA 0.408 4.728 4.320 -0.001 0.000 0.239 63 A C 0.773 178.368 177.584 0.018 0.000 1.080 63 A CA -0.172 51.875 52.037 0.017 0.000 0.779 63 A CB 0.423 19.430 19.000 0.013 0.000 1.026 63 A HN 0.906 nan 8.150 nan 0.000 0.499 64 M N 0.068 119.678 119.600 0.018 0.000 2.313 64 M HA 0.227 4.707 4.480 -0.001 0.000 0.273 64 M C -0.237 176.072 176.300 0.014 0.000 1.049 64 M CA 0.440 55.750 55.300 0.017 0.000 1.004 64 M CB -0.430 32.180 32.600 0.017 0.000 1.461 64 M HN 0.815 nan 8.290 nan 0.000 0.514 65 D N -1.006 119.401 120.400 0.011 0.000 2.643 65 D HA 0.458 5.097 4.640 -0.001 0.000 0.283 65 D C -0.466 175.838 176.300 0.007 0.000 1.242 65 D CA -0.132 53.873 54.000 0.008 0.000 0.863 65 D CB 1.585 42.390 40.800 0.007 0.000 1.382 65 D HN 0.115 nan 8.370 nan 0.000 0.444 66 G N -0.674 108.129 108.800 0.004 0.000 2.464 66 G HA2 0.260 4.220 3.960 -0.001 0.000 0.231 66 G HA3 0.260 4.220 3.960 -0.001 0.000 0.231 66 G C 0.880 175.782 174.900 0.003 0.000 1.267 66 G CA 0.716 45.818 45.100 0.003 0.000 0.863 66 G HN 0.425 nan 8.290 nan 0.000 0.559 67 T N -1.388 113.168 114.554 0.003 0.000 3.105 67 T HA 0.145 4.495 4.350 -0.001 0.000 0.253 67 T C 0.892 175.592 174.700 0.001 0.000 1.047 67 T CA 0.182 62.284 62.100 0.003 0.000 0.944 67 T CB 0.091 68.961 68.868 0.003 0.000 1.016 67 T HN 0.676 nan 8.240 nan 0.000 0.544 68 E N 1.586 121.786 120.200 -0.000 0.000 2.037 68 E HA 0.297 4.647 4.350 -0.001 0.000 0.253 68 E C 0.833 177.432 176.600 -0.002 0.000 1.265 68 E CA 0.566 56.965 56.400 -0.001 0.000 0.972 68 E CB -0.684 29.015 29.700 -0.001 0.000 1.054 68 E HN 0.563 nan 8.360 nan 0.000 0.432 69 G N 3.899 112.697 108.800 -0.002 0.000 2.902 69 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.215 69 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.215 69 G C 0.206 175.104 174.900 -0.004 0.000 0.976 69 G CA -0.379 44.719 45.100 -0.003 0.000 0.794 69 G HN 0.446 nan 8.290 nan 0.000 0.557 70 L N 1.728 122.948 121.223 -0.004 0.000 2.461 70 L HA 0.489 4.829 4.340 -0.001 0.000 0.272 70 L C 0.498 177.363 176.870 -0.008 0.000 1.197 70 L CA -0.208 54.629 54.840 -0.006 0.000 0.836 70 L CB 1.254 43.310 42.059 -0.005 0.000 1.105 70 L HN -0.029 nan 8.230 nan 0.000 0.477 71 V N 2.970 122.878 119.914 -0.011 0.000 2.715 71 V HA 0.393 4.513 4.120 -0.001 0.000 0.310 71 V C 0.150 176.233 176.094 -0.018 0.000 1.054 71 V CA -1.001 61.291 62.300 -0.013 0.000 0.928 71 V CB 1.840 33.656 31.823 -0.013 0.000 1.007 71 V HN 0.661 nan 8.190 nan 0.000 0.437 72 R N 1.936 122.424 120.500 -0.020 0.000 2.522 72 R HA 0.410 4.750 4.340 -0.001 0.000 0.284 72 R C 1.199 177.480 176.300 -0.031 0.000 1.032 72 R CA 1.024 57.108 56.100 -0.026 0.000 1.049 72 R CB 0.177 30.462 30.300 -0.025 0.000 0.956 72 R HN 1.237 nan 8.270 nan 0.000 0.422 73 G N 1.766 110.542 108.800 -0.040 0.000 2.141 73 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.242 73 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.242 73 G C -0.029 174.846 174.900 -0.041 0.000 0.982 73 G CA -0.048 45.025 45.100 -0.045 0.000 0.662 73 G HN 0.616 nan 8.290 nan 0.000 0.527 74 E N 0.572 120.748 120.200 -0.039 0.000 2.301 74 E HA 0.465 4.814 4.350 -0.001 0.000 0.275 74 E C 0.476 177.051 176.600 -0.042 0.000 1.030 74 E CA -0.662 55.718 56.400 -0.032 0.000 0.852 74 E CB 0.467 30.153 29.700 -0.023 0.000 1.060 74 E HN 0.296 nan 8.360 nan 0.000 0.401 75 K N 1.897 122.277 120.400 -0.032 0.000 2.368 75 K HA 0.208 4.528 4.320 -0.001 0.000 0.282 75 K C -1.006 175.580 176.600 -0.023 0.000 1.035 75 K CA -0.237 56.030 56.287 -0.033 0.000 0.973 75 K CB 1.083 33.574 32.500 -0.015 0.000 0.957 75 K HN 0.187 nan 8.250 nan 0.000 0.474 76 V N 4.718 124.613 119.914 -0.031 0.000 2.483 76 V HA 0.182 4.302 4.120 -0.001 0.000 0.297 76 V C -0.749 175.392 176.094 0.077 0.000 1.027 76 V CA -1.030 61.274 62.300 0.008 0.000 0.855 76 V CB 1.425 33.235 31.823 -0.021 0.000 0.995 76 V HN 0.543 nan 8.190 nan 0.000 0.424 77 L N 3.823 125.099 121.223 0.088 0.000 2.371 77 L HA 0.578 4.918 4.340 -0.001 0.000 0.272 77 L C -0.111 176.847 176.870 0.146 0.000 1.124 77 L CA 0.305 55.212 54.840 0.111 0.000 0.816 77 L CB 1.220 43.319 42.059 0.066 0.000 1.129 77 L HN 0.781 nan 8.230 nan 0.000 0.448 78 D N 1.378 121.867 120.400 0.149 0.000 2.317 78 D HA 0.172 4.812 4.640 -0.001 0.000 0.234 78 D C 1.056 177.379 176.300 0.038 0.000 1.112 78 D CA 0.278 54.330 54.000 0.086 0.000 0.840 78 D CB 1.298 42.098 40.800 0.001 0.000 1.078 78 D HN 0.724 nan 8.370 nan 0.000 0.486 79 T N 1.162 115.733 114.554 0.029 0.000 3.007 79 T HA 0.100 4.450 4.350 -0.001 0.000 0.270 79 T C 1.651 176.352 174.700 0.001 0.000 1.107 79 T CA 0.592 62.701 62.100 0.015 0.000 1.118 79 T CB -0.433 68.444 68.868 0.013 0.000 0.889 79 T HN 0.798 nan 8.240 nan 0.000 0.506 80 G N 0.176 108.969 108.800 -0.011 0.000 2.153 80 G HA2 0.178 4.138 3.960 -0.001 0.000 0.252 80 G HA3 0.178 4.138 3.960 -0.001 0.000 0.252 80 G C 0.373 175.265 174.900 -0.014 0.000 0.994 80 G CA -0.172 44.914 45.100 -0.023 0.000 0.698 80 G HN 1.479 nan 8.290 nan 0.000 0.521 81 G N -1.615 107.182 108.800 -0.005 0.000 2.547 81 G HA2 0.704 4.664 3.960 -0.001 0.000 0.291 81 G HA3 0.704 4.664 3.960 -0.001 0.000 0.291 81 G C -3.174 171.735 174.900 0.015 0.000 1.471 81 G CA -0.259 44.843 45.100 0.003 0.000 0.798 81 G HN 0.190 nan 8.290 nan 0.000 0.504 82 P HA 0.208 nan 4.420 nan 0.000 0.270 82 P C 0.242 177.551 177.300 0.015 0.000 1.227 82 P CA -0.270 62.864 63.100 0.058 0.000 0.788 82 P CB 0.507 32.266 31.700 0.099 0.000 0.926 83 I N 0.569 121.142 120.570 0.005 0.000 2.792 83 I HA -0.063 4.107 4.170 -0.001 0.000 0.284 83 I C 0.997 177.073 176.117 -0.068 0.000 1.166 83 I CA 0.826 62.106 61.300 -0.034 0.000 1.375 83 I CB -0.727 37.245 38.000 -0.047 0.000 1.421 83 I HN 0.284 nan 8.210 nan 0.000 0.544 84 S N 6.324 121.991 115.700 -0.055 0.000 2.651 84 S HA 0.846 5.316 4.470 -0.001 0.000 0.291 84 S C -0.340 174.212 174.600 -0.080 0.000 1.141 84 S CA -0.830 57.328 58.200 -0.070 0.000 1.027 84 S CB 2.126 65.293 63.200 -0.055 0.000 1.043 84 S HN 0.447 nan 8.310 nan 0.000 0.530 85 V N -1.900 117.954 119.914 -0.101 0.000 2.735 85 V HA 0.751 4.870 4.120 -0.001 0.000 0.310 85 V C -2.949 173.063 176.094 -0.137 0.000 1.061 85 V CA -2.839 59.395 62.300 -0.110 0.000 0.913 85 V CB 1.360 33.112 31.823 -0.118 0.000 1.005 85 V HN 0.831 nan 8.190 nan 0.000 0.428 86 P HA 0.256 nan 4.420 nan 0.000 0.268 86 P C 0.062 177.229 177.300 -0.222 0.000 1.204 86 P CA 0.223 63.228 63.100 -0.158 0.000 0.768 86 P CB 1.461 33.093 31.700 -0.114 0.000 0.842 87 V N 0.213 119.928 119.914 -0.331 0.000 4.247 87 V HA 0.916 5.036 4.120 -0.001 0.000 0.284 87 V C 0.719 176.591 176.094 -0.370 0.000 1.349 87 V CA -0.009 61.995 62.300 -0.493 0.000 0.885 87 V CB -0.161 31.078 31.823 -0.973 0.000 1.296 87 V HN 0.924 nan 8.190 nan 0.000 0.458 88 G N 0.105 108.687 108.800 -0.363 0.000 2.698 88 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.233 88 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.233 88 G C 0.188 175.293 174.900 0.342 0.000 1.352 88 G CA 0.601 45.820 45.100 0.198 0.000 0.879 88 G HN 0.951 nan 8.290 nan 0.000 0.567 89 R N 0.586 121.229 120.500 0.237 0.000 2.275 89 R HA 0.351 4.691 4.340 -0.001 0.000 0.199 89 R C 2.677 178.972 176.300 -0.008 0.000 0.989 89 R CA 1.446 57.576 56.100 0.050 0.000 1.016 89 R CB -0.237 30.011 30.300 -0.088 0.000 0.918 89 R HN 0.828 nan 8.270 nan 0.000 0.473 90 E N 1.015 121.220 120.200 0.008 0.000 2.515 90 E HA -0.110 4.240 4.350 -0.001 0.000 0.201 90 E C 1.438 178.023 176.600 -0.025 0.000 1.071 90 E CA 1.409 57.801 56.400 -0.014 0.000 0.880 90 E CB -0.721 28.969 29.700 -0.016 0.000 0.828 90 E HN 0.547 nan 8.360 nan 0.000 0.540 91 T N -2.912 111.628 114.554 -0.024 0.000 2.978 91 T HA 0.313 4.663 4.350 -0.001 0.000 0.248 91 T C 1.015 175.700 174.700 -0.024 0.000 1.018 91 T CA -0.385 61.694 62.100 -0.036 0.000 1.026 91 T CB -0.332 68.496 68.868 -0.066 0.000 1.032 91 T HN 0.250 nan 8.240 nan 0.000 0.485 92 L N 2.640 123.844 121.223 -0.032 0.000 2.601 92 L HA 0.377 4.717 4.340 -0.001 0.000 0.277 92 L C 1.547 178.410 176.870 -0.012 0.000 1.219 92 L CA 1.246 56.058 54.840 -0.047 0.000 0.915 92 L CB -0.163 41.781 42.059 -0.192 0.000 1.160 92 L HN 0.632 nan 8.230 nan 0.000 0.494 93 G N 2.137 110.952 108.800 0.026 0.000 2.198 93 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 93 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 93 G C 0.171 175.117 174.900 0.076 0.000 1.025 93 G CA -0.266 44.875 45.100 0.069 0.000 0.769 93 G HN 0.465 nan 8.290 nan 0.000 0.507 94 R N -0.767 119.749 120.500 0.028 0.000 2.803 94 R HA 0.683 5.023 4.340 -0.001 0.000 0.276 94 R C 0.183 176.454 176.300 -0.048 0.000 0.978 94 R CA -1.038 55.060 56.100 -0.003 0.000 0.939 94 R CB 1.319 31.609 30.300 -0.017 0.000 1.179 94 R HN 0.253 nan 8.270 nan 0.000 0.472 95 I N 3.055 123.569 120.570 -0.093 0.000 2.336 95 I HA 0.405 4.575 4.170 -0.001 0.000 0.292 95 I C -0.262 175.823 176.117 -0.053 0.000 0.991 95 I CA -0.689 60.551 61.300 -0.101 0.000 1.227 95 I CB 1.043 38.945 38.000 -0.163 0.000 1.366 95 I HN 0.298 nan 8.210 nan 0.000 0.466 96 I N 5.754 126.298 120.570 -0.045 0.000 2.466 96 I HA 0.281 4.451 4.170 -0.001 0.000 0.289 96 I C 0.164 176.280 176.117 -0.003 0.000 1.026 96 I CA -0.524 60.756 61.300 -0.034 0.000 1.078 96 I CB 1.513 39.477 38.000 -0.061 0.000 1.249 96 I HN 0.627 nan 8.210 nan 0.000 0.429 97 N N 5.175 123.883 118.700 0.014 0.000 2.267 97 N HA 0.039 4.779 4.740 -0.001 0.000 0.269 97 N C 0.957 176.470 175.510 0.004 0.000 1.287 97 N CA -0.256 52.814 53.050 0.033 0.000 0.916 97 N CB -0.066 38.438 38.487 0.028 0.000 1.052 97 N HN 0.342 nan 8.380 nan 0.000 0.496 98 V N -0.732 119.186 119.914 0.008 0.000 2.323 98 V HA -0.055 4.064 4.120 -0.001 0.000 0.244 98 V C 1.675 177.750 176.094 -0.032 0.000 1.041 98 V CA 1.667 63.959 62.300 -0.013 0.000 1.025 98 V CB -0.808 31.016 31.823 0.001 0.000 0.656 98 V HN 0.647 nan 8.190 nan 0.000 0.451 99 I N -1.940 118.617 120.570 -0.022 0.000 3.749 99 I HA 0.500 4.669 4.170 -0.001 0.000 0.314 99 I C 1.369 177.465 176.117 -0.035 0.000 1.278 99 I CA 0.783 62.067 61.300 -0.027 0.000 1.158 99 I CB -0.302 37.690 38.000 -0.013 0.000 1.018 99 I HN 0.347 nan 8.210 nan 0.000 0.435 100 G N 0.873 109.648 108.800 -0.042 0.000 2.279 100 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.223 100 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.223 100 G C 0.098 174.973 174.900 -0.041 0.000 1.015 100 G CA -0.035 45.035 45.100 -0.050 0.000 0.621 100 G HN 0.571 nan 8.290 nan 0.000 0.506 101 E N 2.794 122.977 120.200 -0.028 0.000 2.437 101 E HA 0.341 4.690 4.350 -0.001 0.000 0.263 101 E C -2.011 174.575 176.600 -0.023 0.000 1.030 101 E CA -0.736 55.651 56.400 -0.022 0.000 0.934 101 E CB 0.777 30.468 29.700 -0.014 0.000 0.943 101 E HN 0.315 nan 8.360 nan 0.000 0.444 102 P HA 0.049 nan 4.420 nan 0.000 0.278 102 P C -0.071 177.217 177.300 -0.021 0.000 1.238 102 P CA 0.255 63.339 63.100 -0.025 0.000 0.794 102 P CB 0.544 32.230 31.700 -0.024 0.000 0.955 103 I N -1.115 119.439 120.570 -0.027 0.000 4.240 103 I HA 0.187 4.357 4.170 -0.001 0.000 0.331 103 I C 0.510 176.594 176.117 -0.055 0.000 1.381 103 I CA -0.154 61.129 61.300 -0.028 0.000 1.136 103 I CB -0.261 37.733 38.000 -0.009 0.000 1.137 103 I HN 0.078 nan 8.210 nan 0.000 0.411 104 D N 1.088 121.447 120.400 -0.069 0.000 2.340 104 D HA -0.105 4.535 4.640 -0.001 0.000 0.220 104 D C 0.912 177.203 176.300 -0.015 0.000 1.039 104 D CA 0.103 54.053 54.000 -0.083 0.000 0.866 104 D CB -0.139 40.602 40.800 -0.097 0.000 0.913 104 D HN 0.467 nan 8.370 nan 0.000 0.523 105 E N -0.118 120.075 120.200 -0.011 0.000 2.539 105 E HA -0.297 4.053 4.350 -0.001 0.000 0.253 105 E C -0.583 176.024 176.600 0.013 0.000 1.145 105 E CA 0.226 56.628 56.400 0.003 0.000 0.738 105 E CB -0.884 28.821 29.700 0.009 0.000 1.308 105 E HN 0.415 nan 8.360 nan 0.000 0.409 106 R N 0.019 120.526 120.500 0.012 0.000 3.194 106 R HA 0.353 4.693 4.340 -0.001 0.000 0.306 106 R C 0.512 176.817 176.300 0.008 0.000 1.347 106 R CA 0.176 56.286 56.100 0.017 0.000 1.540 106 R CB 0.980 31.299 30.300 0.031 0.000 1.352 106 R HN 0.349 nan 8.270 nan 0.000 0.621 107 G N 2.506 111.309 108.800 0.004 0.000 2.801 107 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.244 107 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.244 107 G C -2.197 172.700 174.900 -0.005 0.000 1.385 107 G CA -1.151 43.949 45.100 0.000 0.000 0.894 107 G HN 0.276 nan 8.290 nan 0.000 0.562 108 P HA 0.319 nan 4.420 nan 0.000 0.268 108 P C 0.048 177.339 177.300 -0.015 0.000 1.208 108 P CA -0.002 63.091 63.100 -0.012 0.000 0.777 108 P CB 0.298 31.991 31.700 -0.011 0.000 0.875 109 I N 1.816 122.372 120.570 -0.022 0.000 2.276 109 I HA 0.170 4.339 4.170 -0.001 0.000 0.290 109 I C 0.867 176.966 176.117 -0.030 0.000 1.109 109 I CA -0.110 61.173 61.300 -0.028 0.000 1.229 109 I CB -0.245 37.731 38.000 -0.040 0.000 1.452 109 I HN 0.007 nan 8.210 nan 0.000 0.497 110 K N 4.178 124.564 120.400 -0.022 0.000 2.336 110 K HA 0.280 4.600 4.320 -0.001 0.000 0.290 110 K C 0.123 176.707 176.600 -0.027 0.000 1.067 110 K CA 0.050 56.324 56.287 -0.021 0.000 0.962 110 K CB 0.495 32.988 32.500 -0.012 0.000 1.008 110 K HN 0.547 nan 8.250 nan 0.000 0.467 111 S N 1.872 117.548 115.700 -0.040 0.000 2.599 111 S HA 0.476 4.945 4.470 -0.001 0.000 0.294 111 S C 1.046 175.614 174.600 -0.052 0.000 1.094 111 S CA -0.450 57.717 58.200 -0.055 0.000 0.931 111 S CB 1.433 64.576 63.200 -0.095 0.000 1.093 111 S HN 0.584 nan 8.310 nan 0.000 0.488 112 K N 2.121 122.491 120.400 -0.050 0.000 2.057 112 K HA 0.346 4.665 4.320 -0.001 0.000 0.206 112 K C 0.864 177.438 176.600 -0.043 0.000 1.050 112 K CA 1.280 57.552 56.287 -0.025 0.000 0.935 112 K CB -0.672 31.839 32.500 0.019 0.000 0.715 112 K HN 0.634 nan 8.250 nan 0.000 0.439 113 L N -1.385 119.778 121.223 -0.100 0.000 2.491 113 L HA 0.512 4.852 4.340 -0.001 0.000 0.254 113 L C -1.309 175.473 176.870 -0.145 0.000 1.048 113 L CA -1.242 53.542 54.840 -0.094 0.000 0.855 113 L CB 2.618 44.645 42.059 -0.054 0.000 1.466 113 L HN 0.242 nan 8.230 nan 0.000 0.409 114 R N 2.026 122.464 120.500 -0.104 0.000 2.439 114 R HA 0.451 4.790 4.340 -0.001 0.000 0.310 114 R C -1.293 174.955 176.300 -0.087 0.000 0.955 114 R CA -0.907 55.127 56.100 -0.110 0.000 0.853 114 R CB 1.921 32.173 30.300 -0.078 0.000 1.171 114 R HN 0.292 nan 8.270 nan 0.000 0.449 115 K N 4.064 124.401 120.400 -0.105 0.000 2.235 115 K HA 0.341 4.661 4.320 -0.001 0.000 0.266 115 K C -2.423 174.138 176.600 -0.065 0.000 0.980 115 K CA -2.125 54.123 56.287 -0.064 0.000 0.849 115 K CB 2.044 34.516 32.500 -0.047 0.000 1.098 115 K HN 0.335 nan 8.250 nan 0.000 0.445 116 P HA -0.022 nan 4.420 nan 0.000 0.264 116 P C 1.000 178.254 177.300 -0.077 0.000 1.183 116 P CA 0.134 63.207 63.100 -0.045 0.000 0.763 116 P CB 0.352 32.049 31.700 -0.005 0.000 0.807 117 I N 0.051 120.533 120.570 -0.148 0.000 2.546 117 I HA -0.029 4.141 4.170 -0.001 0.000 0.255 117 I C 0.502 176.470 176.117 -0.249 0.000 1.163 117 I CA 0.832 61.995 61.300 -0.227 0.000 1.457 117 I CB -0.638 37.182 38.000 -0.300 0.000 1.092 117 I HN 0.213 nan 8.210 nan 0.000 0.434 118 H N 2.852 121.908 119.070 -0.024 0.000 2.652 118 H HA 0.767 5.323 4.556 -0.000 0.000 0.298 118 H C -0.325 174.993 175.328 -0.016 0.000 1.076 118 H CA -0.198 55.839 56.048 -0.018 0.000 1.360 118 H CB 1.153 30.907 29.762 -0.014 0.000 1.421 118 H HN 0.454 nan 8.280 nan 0.000 0.464 119 A N 3.333 126.212 122.820 0.098 0.000 2.606 119 A HA 0.336 4.656 4.320 -0.001 0.000 0.293 119 A C -0.792 176.817 177.584 0.042 0.000 1.082 119 A CA -0.954 51.115 52.037 0.054 0.000 0.685 119 A CB 1.477 20.493 19.000 0.027 0.000 1.284 119 A HN 0.487 nan 8.150 nan 0.000 0.408 120 D N 1.701 122.120 120.400 0.030 0.000 2.399 120 D HA 0.455 5.095 4.640 -0.001 0.000 0.241 120 D C -2.107 174.205 176.300 0.020 0.000 1.133 120 D CA -0.061 53.953 54.000 0.025 0.000 0.890 120 D CB 0.349 41.163 40.800 0.022 0.000 1.201 120 D HN 0.260 nan 8.370 nan 0.000 0.432 121 P HA 0.195 nan 4.420 nan 0.000 0.272 121 P C -2.486 174.828 177.300 0.024 0.000 1.223 121 P CA -0.954 62.157 63.100 0.019 0.000 0.784 121 P CB -0.198 31.518 31.700 0.027 0.000 0.923 122 P HA -0.020 nan 4.420 nan 0.000 0.262 122 P C 0.256 177.577 177.300 0.035 0.000 1.182 122 P CA 0.264 63.373 63.100 0.016 0.000 0.761 122 P CB 0.111 31.812 31.700 0.001 0.000 0.795 123 S N 3.141 118.865 115.700 0.039 0.000 2.587 123 S HA 0.020 4.489 4.470 -0.001 0.000 0.260 123 S C 1.015 175.676 174.600 0.100 0.000 1.353 123 S CA -0.290 57.955 58.200 0.075 0.000 0.995 123 S CB -0.049 63.190 63.200 0.064 0.000 0.912 123 S HN 0.361 nan 8.310 nan 0.000 0.568 124 F N 1.812 121.763 119.950 0.002 0.000 2.134 124 F HA 0.043 4.570 4.527 -0.000 0.000 0.299 124 F C 2.449 178.249 175.800 0.001 0.000 1.097 124 F CA 1.727 59.728 58.000 0.002 0.000 1.264 124 F CB -1.107 37.894 39.000 0.002 0.000 1.001 124 F HN 0.730 nan 8.300 nan 0.000 0.479 125 A N -0.566 122.221 122.820 -0.056 0.000 2.121 125 A HA -0.125 4.195 4.320 -0.001 0.000 0.218 125 A C 1.974 179.471 177.584 -0.146 0.000 1.154 125 A CA 1.558 53.510 52.037 -0.141 0.000 0.679 125 A CB -0.720 18.272 19.000 -0.013 0.000 0.795 125 A HN 0.550 nan 8.150 nan 0.000 0.458 126 E N -0.161 119.978 120.200 -0.103 0.000 2.385 126 E HA -0.006 4.344 4.350 -0.001 0.000 0.194 126 E C 0.260 176.801 176.600 -0.098 0.000 1.013 126 E CA -0.050 56.304 56.400 -0.076 0.000 0.866 126 E CB 0.114 29.793 29.700 -0.034 0.000 0.832 126 E HN 0.588 nan 8.360 nan 0.000 0.500 127 Q N 0.734 120.444 119.800 -0.150 0.000 2.352 127 Q HA 0.097 4.436 4.340 -0.001 0.000 0.260 127 Q C -0.151 175.760 176.000 -0.148 0.000 0.976 127 Q CA 0.079 55.798 55.803 -0.139 0.000 0.881 127 Q CB 1.501 30.140 28.738 -0.165 0.000 1.235 127 Q HN -0.030 nan 8.270 nan 0.000 0.419 128 S N 0.918 116.561 115.700 -0.096 0.000 2.510 128 S HA 0.059 4.529 4.470 -0.001 0.000 0.279 128 S C 0.906 175.453 174.600 -0.088 0.000 1.284 128 S CA -0.315 57.837 58.200 -0.081 0.000 1.059 128 S CB 0.240 63.410 63.200 -0.051 0.000 0.901 128 S HN 0.618 nan 8.310 nan 0.000 0.491 129 T N 1.472 115.972 114.554 -0.091 0.000 3.272 129 T HA 0.321 4.671 4.350 -0.001 0.000 0.250 129 T C 0.206 174.877 174.700 -0.048 0.000 1.082 129 T CA -0.368 61.681 62.100 -0.085 0.000 0.968 129 T CB -0.168 68.643 68.868 -0.094 0.000 1.015 129 T HN 0.294 nan 8.240 nan 0.000 0.563 130 S N 0.311 115.987 115.700 -0.039 0.000 2.533 130 S HA 0.706 5.176 4.470 -0.001 0.000 0.271 130 S C -0.587 174.000 174.600 -0.022 0.000 1.143 130 S CA -0.918 57.266 58.200 -0.026 0.000 0.891 130 S CB 1.730 64.916 63.200 -0.023 0.000 1.105 130 S HN 0.643 nan 8.310 nan 0.000 0.468 131 A N 2.470 125.280 122.820 -0.017 0.000 2.302 131 A HA 0.797 5.117 4.320 -0.001 0.000 0.285 131 A C -0.163 177.415 177.584 -0.010 0.000 1.105 131 A CA -0.393 51.637 52.037 -0.013 0.000 0.816 131 A CB 0.406 19.399 19.000 -0.011 0.000 1.067 131 A HN 0.805 nan 8.150 nan 0.000 0.489 132 E N 1.629 121.826 120.200 -0.004 0.000 2.375 132 E HA 0.366 4.715 4.350 -0.001 0.000 0.280 132 E C -1.397 175.211 176.600 0.013 0.000 0.972 132 E CA -0.913 55.488 56.400 0.002 0.000 0.782 132 E CB 0.760 30.463 29.700 0.005 0.000 1.229 132 E HN 0.364 nan 8.360 nan 0.000 0.439 133 I N 2.058 122.640 120.570 0.020 0.000 2.556 133 I HA 0.082 4.252 4.170 -0.001 0.000 0.284 133 I C 0.240 176.389 176.117 0.053 0.000 1.114 133 I CA -0.437 60.885 61.300 0.037 0.000 1.418 133 I CB 0.148 38.170 38.000 0.037 0.000 1.394 133 I HN 0.552 nan 8.210 nan 0.000 0.552 134 L N 6.829 128.078 121.223 0.042 0.000 2.265 134 L HA 0.272 4.611 4.340 -0.001 0.000 0.288 134 L C 0.398 177.278 176.870 0.017 0.000 1.058 134 L CA -0.030 54.807 54.840 -0.004 0.000 0.809 134 L CB 0.666 42.672 42.059 -0.088 0.000 1.179 134 L HN 0.554 nan 8.230 nan 0.000 0.429 135 E N 2.349 122.626 120.200 0.128 0.000 2.290 135 E HA 0.034 4.383 4.350 -0.001 0.000 0.277 135 E C 0.207 176.875 176.600 0.115 0.000 1.035 135 E CA 0.107 56.614 56.400 0.178 0.000 0.873 135 E CB 1.105 30.962 29.700 0.262 0.000 1.029 135 E HN 0.770 nan 8.360 nan 0.000 0.419 136 T N 2.134 116.679 114.554 -0.016 0.000 2.990 136 T HA 0.222 4.572 4.350 -0.001 0.000 0.249 136 T C 1.069 175.733 174.700 -0.059 0.000 1.039 136 T CA 0.892 62.930 62.100 -0.103 0.000 1.036 136 T CB -0.000 68.686 68.868 -0.302 0.000 0.994 136 T HN 0.805 nan 8.240 nan 0.000 0.489 137 G N 1.270 110.055 108.800 -0.025 0.000 2.157 137 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.239 137 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.239 137 G C 0.050 174.937 174.900 -0.021 0.000 0.982 137 G CA 0.141 45.232 45.100 -0.016 0.000 0.650 137 G HN 0.579 nan 8.290 nan 0.000 0.527 138 I N 0.691 121.238 120.570 -0.038 0.000 2.336 138 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 138 I C 1.594 177.701 176.117 -0.016 0.000 0.991 138 I CA -0.800 60.503 61.300 0.006 0.000 1.227 138 I CB 1.439 39.458 38.000 0.032 0.000 1.366 138 I HN -0.041 nan 8.210 nan 0.000 0.466 139 K N 3.471 123.841 120.400 -0.051 0.000 2.032 139 K HA -0.146 4.174 4.320 -0.001 0.000 0.209 139 K C 1.711 178.273 176.600 -0.063 0.000 1.048 139 K CA 1.411 57.631 56.287 -0.113 0.000 0.927 139 K CB -0.055 32.303 32.500 -0.237 0.000 0.712 139 K HN 0.543 nan 8.250 nan 0.000 0.441 140 V N 0.681 120.592 119.914 -0.006 0.000 2.427 140 V HA -0.187 3.933 4.120 -0.001 0.000 0.248 140 V C 2.259 178.398 176.094 0.074 0.000 1.051 140 V CA 1.313 63.636 62.300 0.038 0.000 1.048 140 V CB -0.433 31.442 31.823 0.086 0.000 0.666 140 V HN 0.061 nan 8.190 nan 0.000 0.456 141 V N 0.405 120.370 119.914 0.084 0.000 2.239 141 V HA -0.185 3.935 4.120 -0.001 0.000 0.242 141 V C 2.163 178.300 176.094 0.071 0.000 1.038 141 V CA 2.164 64.511 62.300 0.078 0.000 1.002 141 V CB -0.644 31.154 31.823 -0.042 0.000 0.641 141 V HN 0.512 nan 8.190 nan 0.000 0.449 142 D N -0.274 120.150 120.400 0.039 0.000 2.378 142 D HA -0.076 4.564 4.640 -0.001 0.000 0.222 142 D C 1.720 178.132 176.300 0.186 0.000 0.980 142 D CA 0.721 54.780 54.000 0.098 0.000 0.907 142 D CB 0.311 41.150 40.800 0.064 0.000 0.899 142 D HN 0.328 nan 8.370 nan 0.000 0.527 143 L N -0.569 120.719 121.223 0.107 0.000 2.316 143 L HA 0.112 4.452 4.340 -0.001 0.000 0.207 143 L C 1.718 178.695 176.870 0.179 0.000 1.070 143 L CA 1.036 55.935 54.840 0.098 0.000 0.820 143 L CB 0.169 42.214 42.059 -0.023 0.000 0.992 143 L HN -0.100 nan 8.230 nan 0.000 0.466 144 L N -1.298 120.004 121.223 0.132 0.000 2.586 144 L HA 0.440 4.779 4.340 -0.001 0.000 0.204 144 L C 0.970 177.918 176.870 0.129 0.000 1.053 144 L CA 0.493 55.403 54.840 0.116 0.000 0.856 144 L CB -0.193 41.914 42.059 0.079 0.000 1.192 144 L HN 0.052 nan 8.230 nan 0.000 0.484 145 A N 1.280 124.190 122.820 0.150 0.000 3.218 145 A HA 0.482 4.802 4.320 -0.001 0.000 0.321 145 A C -2.563 175.179 177.584 0.264 0.000 1.012 145 A CA -1.146 51.002 52.037 0.185 0.000 0.948 145 A CB -0.471 18.643 19.000 0.189 0.000 1.050 145 A HN -0.074 nan 8.150 nan 0.000 0.492 146 P HA 0.147 nan 4.420 nan 0.000 0.276 146 P C -0.924 176.561 177.300 0.309 0.000 1.235 146 P CA 0.155 63.378 63.100 0.205 0.000 0.772 146 P CB 0.467 32.245 31.700 0.130 0.000 0.871 147 Y N 1.393 121.719 120.300 0.043 0.000 2.442 147 Y HA 0.264 4.814 4.550 -0.000 0.000 0.330 147 Y C 1.360 177.256 175.900 -0.008 0.000 1.129 147 Y CA -1.200 56.910 58.100 0.016 0.000 1.365 147 Y CB -0.418 38.046 38.460 0.007 0.000 1.233 147 Y HN 0.407 nan 8.280 nan 0.000 0.529 148 A N 4.990 127.876 122.820 0.110 0.000 2.440 148 A HA 0.272 4.591 4.320 -0.001 0.000 0.251 148 A C 0.685 178.283 177.584 0.022 0.000 1.089 148 A CA -0.725 51.339 52.037 0.045 0.000 0.779 148 A CB -0.009 18.998 19.000 0.012 0.000 1.022 148 A HN 0.812 nan 8.150 nan 0.000 0.492 149 R N 2.080 122.585 120.500 0.009 0.000 2.459 149 R HA 0.357 4.697 4.340 -0.001 0.000 0.301 149 R C 1.023 177.311 176.300 -0.021 0.000 1.286 149 R CA 1.148 57.240 56.100 -0.013 0.000 1.046 149 R CB -0.666 29.629 30.300 -0.008 0.000 1.071 149 R HN 1.527 nan 8.270 nan 0.000 0.512 150 G N 2.085 110.865 108.800 -0.033 0.000 2.168 150 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.197 150 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.197 150 G C 0.216 175.093 174.900 -0.039 0.000 0.997 150 G CA -0.356 44.722 45.100 -0.037 0.000 0.658 150 G HN 0.841 nan 8.290 nan 0.000 0.513 151 G N -0.569 108.206 108.800 -0.042 0.000 2.568 151 G HA2 0.675 4.635 3.960 -0.001 0.000 0.293 151 G HA3 0.675 4.635 3.960 -0.001 0.000 0.293 151 G C -0.440 174.409 174.900 -0.086 0.000 1.347 151 G CA -0.558 44.513 45.100 -0.047 0.000 1.039 151 G HN 0.333 nan 8.290 nan 0.000 0.523 152 K N -1.135 119.207 120.400 -0.096 0.000 2.259 152 K HA 0.667 4.987 4.320 -0.001 0.000 0.249 152 K C -1.108 175.372 176.600 -0.200 0.000 0.942 152 K CA -0.320 55.883 56.287 -0.140 0.000 0.816 152 K CB 2.173 34.614 32.500 -0.098 0.000 1.155 152 K HN 0.273 nan 8.250 nan 0.000 0.428 153 I N 0.625 121.034 120.570 -0.269 0.000 2.499 153 I HA 0.366 4.535 4.170 -0.001 0.000 0.288 153 I C 0.089 176.074 176.117 -0.220 0.000 1.048 153 I CA -0.628 60.464 61.300 -0.347 0.000 1.062 153 I CB 2.313 39.840 38.000 -0.789 0.000 1.238 153 I HN 0.605 nan 8.210 nan 0.000 0.426 154 G N 5.688 114.414 108.800 -0.124 0.000 2.393 154 G HA2 0.496 4.455 3.960 -0.001 0.000 0.311 154 G HA3 0.496 4.455 3.960 -0.001 0.000 0.311 154 G C -0.800 174.218 174.900 0.197 0.000 1.067 154 G CA -0.376 44.727 45.100 0.004 0.000 1.000 154 G HN 0.490 nan 8.290 nan 0.000 0.422 155 L N 4.182 125.445 121.223 0.068 0.000 2.282 155 L HA 0.558 4.898 4.340 -0.001 0.000 0.287 155 L C -1.066 175.866 176.870 0.102 0.000 1.075 155 L CA -1.063 53.851 54.840 0.123 0.000 0.839 155 L CB -0.339 41.774 42.059 0.090 0.000 1.219 155 L HN 0.285 nan 8.230 nan 0.000 0.434 156 F N 4.107 124.054 119.950 -0.005 0.000 2.411 156 F HA 0.757 5.284 4.527 -0.001 0.000 0.350 156 F C 1.031 176.837 175.800 0.010 0.000 1.114 156 F CA -0.385 57.626 58.000 0.019 0.000 1.135 156 F CB 1.323 40.340 39.000 0.028 0.000 1.120 156 F HN 0.651 nan 8.300 nan 0.000 0.495 157 G N 1.333 110.225 108.800 0.152 0.000 2.521 157 G HA2 0.440 4.400 3.960 -0.001 0.000 0.589 157 G HA3 0.440 4.400 3.960 -0.001 0.000 0.589 157 G C -0.869 174.085 174.900 0.091 0.000 1.501 157 G CA -0.658 44.509 45.100 0.111 0.000 0.887 157 G HN 0.972 nan 8.290 nan 0.000 0.654 158 G N -0.312 108.544 108.800 0.093 0.000 2.509 158 G HA2 0.899 4.858 3.960 -0.001 0.000 0.328 158 G HA3 0.899 4.858 3.960 -0.001 0.000 0.328 158 G C 0.626 175.582 174.900 0.093 0.000 1.194 158 G CA 0.445 45.601 45.100 0.093 0.000 0.967 158 G HN 2.096 nan 8.290 nan 0.000 0.488 159 A N -0.906 121.970 122.820 0.094 0.000 2.566 159 A HA 0.506 4.826 4.320 -0.001 0.000 0.245 159 A C 1.438 179.077 177.584 0.092 0.000 1.056 159 A CA 1.408 53.502 52.037 0.094 0.000 0.757 159 A CB -0.317 18.735 19.000 0.087 0.000 0.979 159 A HN 2.412 nan 8.150 nan 0.000 0.508 160 G N 0.270 109.133 108.800 0.105 0.000 2.813 160 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.194 160 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.194 160 G C 0.607 175.587 174.900 0.133 0.000 1.010 160 G CA 0.548 45.713 45.100 0.109 0.000 0.771 160 G HN 2.081 nan 8.290 nan 0.000 0.485 161 V N -1.034 118.962 119.914 0.136 0.000 3.177 161 V HA 0.641 4.761 4.120 -0.001 0.000 0.342 161 V C 1.353 177.572 176.094 0.208 0.000 1.379 161 V CA 0.480 62.878 62.300 0.164 0.000 1.191 161 V CB -0.200 31.691 31.823 0.113 0.000 1.167 161 V HN 2.097 nan 8.190 nan 0.000 0.471 162 G N 1.309 110.223 108.800 0.190 0.000 2.324 162 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.292 162 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.292 162 G C 0.710 175.705 174.900 0.160 0.000 1.079 162 G CA 0.746 45.956 45.100 0.183 0.000 1.026 162 G HN 0.578 nan 8.290 nan 0.000 0.506 163 K N -0.368 120.111 120.400 0.130 0.000 2.002 163 K HA -0.156 4.164 4.320 -0.001 0.000 0.209 163 K C 3.000 179.680 176.600 0.133 0.000 1.048 163 K CA 2.279 58.642 56.287 0.127 0.000 0.930 163 K CB -0.389 32.181 32.500 0.117 0.000 0.714 163 K HN 0.661 nan 8.250 nan 0.000 0.438 164 T N -1.001 113.604 114.554 0.085 0.000 2.759 164 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 164 T C 2.035 176.711 174.700 -0.041 0.000 1.042 164 T CA 1.553 63.664 62.100 0.018 0.000 1.140 164 T CB -0.679 68.183 68.868 -0.010 0.000 0.864 164 T HN -0.008 nan 8.240 nan 0.000 0.455 165 V N 0.767 120.661 119.914 -0.033 0.000 2.307 165 V HA -0.029 4.091 4.120 -0.001 0.000 0.245 165 V C 2.164 178.149 176.094 -0.182 0.000 1.045 165 V CA 1.837 64.059 62.300 -0.129 0.000 1.024 165 V CB -0.987 30.777 31.823 -0.098 0.000 0.651 165 V HN 0.475 nan 8.190 nan 0.000 0.449 166 F N 0.451 120.265 119.950 -0.227 0.000 2.120 166 F HA -0.254 4.272 4.527 -0.000 0.000 0.300 166 F C 2.101 177.803 175.800 -0.164 0.000 1.095 166 F CA 1.923 59.766 58.000 -0.263 0.000 1.249 166 F CB -0.204 38.755 39.000 -0.068 0.000 0.995 166 F HN 0.057 nan 8.300 nan 0.000 0.480 167 I N -0.028 120.607 120.570 0.109 0.000 2.286 167 I HA -0.326 3.844 4.170 -0.001 0.000 0.248 167 I C 2.263 178.240 176.117 -0.234 0.000 1.115 167 I CA 1.505 62.787 61.300 -0.030 0.000 1.392 167 I CB -0.449 37.475 38.000 -0.127 0.000 1.065 167 I HN 0.236 nan 8.210 nan 0.000 0.418 168 Q N -0.246 119.411 119.800 -0.238 0.000 2.230 168 Q HA -0.223 4.117 4.340 -0.001 0.000 0.202 168 Q C 1.988 177.861 176.000 -0.213 0.000 0.963 168 Q CA 1.034 56.702 55.803 -0.225 0.000 0.866 168 Q CB 0.059 28.664 28.738 -0.222 0.000 0.931 168 Q HN 0.313 nan 8.270 nan 0.000 0.452 169 E N 0.488 120.489 120.200 -0.332 0.000 2.107 169 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 169 E C 1.559 178.011 176.600 -0.248 0.000 0.982 169 E CA 0.740 56.927 56.400 -0.355 0.000 0.809 169 E CB 0.021 29.307 29.700 -0.689 0.000 0.756 169 E HN 0.289 nan 8.360 nan 0.000 0.459 170 L N -0.073 121.014 121.223 -0.226 0.000 2.056 170 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 170 L C 2.367 179.299 176.870 0.104 0.000 1.078 170 L CA 0.956 55.773 54.840 -0.037 0.000 0.749 170 L CB -0.476 41.688 42.059 0.174 0.000 0.901 170 L HN 0.168 nan 8.230 nan 0.000 0.433 171 I N 0.231 120.898 120.570 0.161 0.000 2.127 171 I HA -0.349 3.820 4.170 -0.001 0.000 0.241 171 I C 2.383 178.542 176.117 0.070 0.000 1.075 171 I CA 1.740 63.139 61.300 0.166 0.000 1.334 171 I CB -0.508 37.545 38.000 0.089 0.000 1.040 171 I HN 0.347 nan 8.210 nan 0.000 0.405 172 N N 1.319 120.021 118.700 0.003 0.000 2.021 172 N HA -0.246 4.493 4.740 -0.001 0.000 0.198 172 N C 1.545 177.054 175.510 -0.001 0.000 1.041 172 N CA 2.217 55.259 53.050 -0.013 0.000 0.862 172 N CB -0.159 38.298 38.487 -0.050 0.000 1.048 172 N HN 0.229 nan 8.380 nan 0.000 0.427 173 N N -0.249 118.449 118.700 -0.005 0.000 2.270 173 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 173 N C 1.267 176.827 175.510 0.084 0.000 1.016 173 N CA 0.515 53.578 53.050 0.022 0.000 0.870 173 N CB -0.157 38.333 38.487 0.005 0.000 0.979 173 N HN 0.342 nan 8.380 nan 0.000 0.431 174 I N 0.665 121.270 120.570 0.058 0.000 2.676 174 I HA -0.024 4.146 4.170 -0.001 0.000 0.259 174 I C 2.027 178.163 176.117 0.031 0.000 1.194 174 I CA 0.328 61.663 61.300 0.058 0.000 1.473 174 I CB -1.404 36.589 38.000 -0.011 0.000 1.096 174 I HN 0.008 nan 8.210 nan 0.000 0.443 175 A N 0.843 123.659 122.820 -0.006 0.000 1.874 175 A HA -0.106 4.214 4.320 -0.001 0.000 0.214 175 A C 2.377 179.907 177.584 -0.090 0.000 1.189 175 A CA 1.038 53.023 52.037 -0.087 0.000 0.615 175 A CB -0.149 18.827 19.000 -0.039 0.000 0.830 175 A HN 0.194 nan 8.150 nan 0.000 0.443 176 K N -0.415 119.960 120.400 -0.042 0.000 1.995 176 K HA 0.109 4.429 4.320 -0.001 0.000 0.207 176 K C 2.175 178.737 176.600 -0.063 0.000 1.041 176 K CA 1.231 57.488 56.287 -0.050 0.000 0.942 176 K CB -0.606 31.874 32.500 -0.033 0.000 0.731 176 K HN 0.362 nan 8.250 nan 0.000 0.439 177 A N 0.960 123.753 122.820 -0.045 0.000 2.167 177 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 177 A C 1.148 178.541 177.584 -0.319 0.000 1.151 177 A CA 0.912 52.865 52.037 -0.140 0.000 0.735 177 A CB -0.282 18.651 19.000 -0.111 0.000 0.802 177 A HN 0.334 nan 8.150 nan 0.000 0.467 178 H N -1.741 117.285 119.070 -0.073 0.000 3.233 178 H HA 0.219 4.774 4.556 -0.000 0.000 0.263 178 H C 1.233 176.492 175.328 -0.115 0.000 1.168 178 H CA 0.233 56.235 56.048 -0.076 0.000 1.159 178 H CB 0.391 30.118 29.762 -0.059 0.000 1.593 178 H HN 0.543 nan 8.280 nan 0.000 0.580 179 G N 1.679 110.438 108.800 -0.068 0.000 2.393 179 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.299 179 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.299 179 G C 0.389 175.125 174.900 -0.273 0.000 0.990 179 G CA 0.569 45.564 45.100 -0.174 0.000 1.118 179 G HN 0.666 nan 8.290 nan 0.000 0.513 180 G N -1.181 107.445 108.800 -0.290 0.000 2.731 180 G HA2 0.711 4.671 3.960 -0.001 0.000 0.298 180 G HA3 0.711 4.671 3.960 -0.001 0.000 0.298 180 G C -0.284 174.439 174.900 -0.296 0.000 1.424 180 G CA -0.960 43.946 45.100 -0.325 0.000 1.029 180 G HN 0.212 nan 8.290 nan 0.000 0.518 181 F N 0.797 120.729 119.950 -0.031 0.000 2.239 181 F HA 0.697 5.223 4.527 -0.000 0.000 0.288 181 F C 1.209 177.112 175.800 0.171 0.000 1.225 181 F CA -0.152 57.879 58.000 0.051 0.000 1.162 181 F CB 0.877 39.874 39.000 -0.003 0.000 1.484 181 F HN 0.350 nan 8.300 nan 0.000 0.512 182 S N -0.995 114.992 115.700 0.478 0.000 2.627 182 S HA 0.781 5.251 4.470 -0.001 0.000 0.283 182 S C -1.505 173.316 174.600 0.368 0.000 1.127 182 S CA -0.834 57.606 58.200 0.400 0.000 0.863 182 S CB 2.287 65.775 63.200 0.479 0.000 1.121 182 S HN 0.287 nan 8.310 nan 0.000 0.479 183 V N 1.982 122.086 119.914 0.317 0.000 2.525 183 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 183 V C -1.306 174.983 176.094 0.324 0.000 1.034 183 V CA -0.670 61.765 62.300 0.226 0.000 0.863 183 V CB 1.244 33.108 31.823 0.068 0.000 0.999 183 V HN 0.835 nan 8.190 nan 0.000 0.423 184 F N 3.227 123.243 119.950 0.110 0.000 2.404 184 F HA 0.690 5.217 4.527 -0.001 0.000 0.354 184 F C 0.352 176.090 175.800 -0.104 0.000 1.122 184 F CA 0.145 58.182 58.000 0.062 0.000 1.080 184 F CB 1.476 40.419 39.000 -0.094 0.000 1.131 184 F HN 0.513 nan 8.300 nan 0.000 0.471 185 T N 5.306 119.621 114.554 -0.399 0.000 2.809 185 T HA 0.427 4.776 4.350 -0.001 0.000 0.296 185 T C 0.151 174.645 174.700 -0.344 0.000 1.015 185 T CA -0.606 61.312 62.100 -0.303 0.000 0.954 185 T CB 0.970 69.713 68.868 -0.210 0.000 0.950 185 T HN 0.869 nan 8.240 nan 0.000 0.450 186 G N 2.342 111.083 108.800 -0.099 0.000 2.351 186 G HA2 0.511 4.471 3.960 -0.001 0.000 0.287 186 G HA3 0.511 4.471 3.960 -0.001 0.000 0.287 186 G C -0.480 174.538 174.900 0.196 0.000 1.159 186 G CA -0.302 44.948 45.100 0.250 0.000 0.929 186 G HN 0.648 nan 8.290 nan 0.000 0.435 187 V N 2.304 122.283 119.914 0.109 0.000 2.487 187 V HA 0.696 4.816 4.120 -0.001 0.000 0.298 187 V C 1.090 177.251 176.094 0.111 0.000 1.028 187 V CA 0.193 62.553 62.300 0.101 0.000 0.860 187 V CB 1.080 32.944 31.823 0.068 0.000 0.991 187 V HN 1.430 nan 8.190 nan 0.000 0.427 188 G N 3.562 112.423 108.800 0.101 0.000 2.187 188 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.261 188 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.261 188 G C 0.103 175.051 174.900 0.080 0.000 1.000 188 G CA 0.699 45.847 45.100 0.081 0.000 0.718 188 G HN 1.028 nan 8.290 nan 0.000 0.519 189 E N -0.123 120.139 120.200 0.105 0.000 2.390 189 E HA 0.570 4.920 4.350 -0.001 0.000 0.261 189 E C 0.556 177.182 176.600 0.044 0.000 1.076 189 E CA -0.724 55.741 56.400 0.107 0.000 0.905 189 E CB 0.627 30.447 29.700 0.201 0.000 0.984 189 E HN 0.410 nan 8.360 nan 0.000 0.427 190 R N 1.913 122.433 120.500 0.033 0.000 2.449 190 R HA 0.073 4.413 4.340 -0.001 0.000 0.296 190 R C 0.629 176.899 176.300 -0.049 0.000 1.047 190 R CA 0.392 56.490 56.100 -0.003 0.000 1.018 190 R CB 0.368 30.672 30.300 0.007 0.000 0.962 190 R HN 0.704 nan 8.270 nan 0.000 0.428 191 T N 2.490 116.995 114.554 -0.081 0.000 2.708 191 T HA -0.206 4.143 4.350 -0.001 0.000 0.266 191 T C 1.792 176.407 174.700 -0.141 0.000 1.037 191 T CA 1.288 63.294 62.100 -0.157 0.000 1.146 191 T CB -0.150 68.640 68.868 -0.129 0.000 0.865 191 T HN 0.585 nan 8.240 nan 0.000 0.435 192 R N 1.269 121.724 120.500 -0.074 0.000 2.134 192 R HA -0.209 4.130 4.340 -0.001 0.000 0.248 192 R C 2.095 178.373 176.300 -0.038 0.000 1.143 192 R CA 2.108 58.180 56.100 -0.046 0.000 0.957 192 R CB -0.260 30.028 30.300 -0.020 0.000 0.867 192 R HN 0.499 nan 8.270 nan 0.000 0.441 193 E N -1.211 118.974 120.200 -0.024 0.000 2.347 193 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 193 E C 1.702 178.305 176.600 0.006 0.000 1.008 193 E CA 0.619 57.024 56.400 0.010 0.000 0.852 193 E CB 0.058 29.785 29.700 0.045 0.000 0.783 193 E HN 0.634 nan 8.360 nan 0.000 0.505 194 G N 1.764 110.507 108.800 -0.094 0.000 2.424 194 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.214 194 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.214 194 G C 1.430 176.291 174.900 -0.064 0.000 1.202 194 G CA 0.492 45.472 45.100 -0.200 0.000 0.793 194 G HN 0.201 nan 8.290 nan 0.000 0.534 195 N N 1.388 120.029 118.700 -0.098 0.000 2.091 195 N HA -0.165 4.575 4.740 -0.001 0.000 0.193 195 N C 1.722 177.279 175.510 0.077 0.000 1.021 195 N CA 1.998 55.069 53.050 0.034 0.000 0.862 195 N CB -0.377 38.109 38.487 -0.002 0.000 1.018 195 N HN 0.268 nan 8.380 nan 0.000 0.429 196 D N 0.217 120.636 120.400 0.032 0.000 2.104 196 D HA -0.144 4.496 4.640 -0.001 0.000 0.194 196 D C 1.949 178.264 176.300 0.026 0.000 0.994 196 D CA 0.932 54.950 54.000 0.030 0.000 0.830 196 D CB -0.197 40.618 40.800 0.025 0.000 0.959 196 D HN 0.203 nan 8.370 nan 0.000 0.452 197 L N -0.504 120.732 121.223 0.023 0.000 2.141 197 L HA -0.123 4.217 4.340 -0.001 0.000 0.209 197 L C 1.925 178.794 176.870 -0.001 0.000 1.094 197 L CA 1.284 56.100 54.840 -0.041 0.000 0.763 197 L CB -0.411 41.558 42.059 -0.151 0.000 0.908 197 L HN 0.144 nan 8.230 nan 0.000 0.437 198 Y N 0.028 120.311 120.300 -0.028 0.000 2.314 198 Y HA -0.142 4.408 4.550 -0.000 0.000 0.293 198 Y C 2.699 178.591 175.900 -0.013 0.000 1.129 198 Y CA 1.642 59.739 58.100 -0.004 0.000 1.201 198 Y CB -0.239 38.263 38.460 0.069 0.000 0.999 198 Y HN 0.197 nan 8.280 nan 0.000 0.541 199 R N 0.585 121.006 120.500 -0.132 0.000 2.090 199 R HA -0.128 4.212 4.340 -0.001 0.000 0.228 199 R C 1.794 178.018 176.300 -0.127 0.000 1.110 199 R CA 1.616 57.606 56.100 -0.183 0.000 0.973 199 R CB -0.331 29.932 30.300 -0.061 0.000 0.869 199 R HN 0.401 nan 8.270 nan 0.000 0.440 200 E N -0.320 119.835 120.200 -0.074 0.000 2.494 200 E HA -0.021 4.329 4.350 -0.001 0.000 0.193 200 E C 1.211 177.745 176.600 -0.110 0.000 1.074 200 E CA 0.086 56.454 56.400 -0.053 0.000 0.867 200 E CB 0.296 29.979 29.700 -0.028 0.000 0.924 200 E HN 0.419 nan 8.360 nan 0.000 0.502 201 M N -0.857 118.663 119.600 -0.133 0.000 2.730 201 M HA 0.028 4.508 4.480 -0.001 0.000 0.258 201 M C 2.468 178.695 176.300 -0.123 0.000 1.279 201 M CA 0.646 55.868 55.300 -0.130 0.000 1.183 201 M CB 0.378 32.910 32.600 -0.112 0.000 1.291 201 M HN -0.054 nan 8.290 nan 0.000 0.518 202 K N 0.934 121.228 120.400 -0.177 0.000 2.097 202 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 202 K C 1.483 178.027 176.600 -0.092 0.000 1.049 202 K CA 1.845 58.036 56.287 -0.160 0.000 0.933 202 K CB -1.006 31.337 32.500 -0.262 0.000 0.717 202 K HN 0.499 nan 8.250 nan 0.000 0.442 203 E N -0.791 119.365 120.200 -0.072 0.000 2.051 203 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 203 E C 2.091 178.689 176.600 -0.004 0.000 0.991 203 E CA 1.673 58.070 56.400 -0.005 0.000 0.799 203 E CB 0.007 29.746 29.700 0.065 0.000 0.748 203 E HN 0.556 nan 8.360 nan 0.000 0.449 204 T N -2.194 112.327 114.554 -0.056 0.000 3.057 204 T HA 0.144 4.494 4.350 -0.001 0.000 0.254 204 T C 1.049 175.711 174.700 -0.063 0.000 1.094 204 T CA 1.019 63.067 62.100 -0.085 0.000 1.088 204 T CB 0.264 69.022 68.868 -0.184 0.000 0.934 204 T HN 0.419 nan 8.240 nan 0.000 0.497 205 G N 0.229 108.997 108.800 -0.053 0.000 2.195 205 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.224 205 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.224 205 G C 1.131 176.016 174.900 -0.024 0.000 0.990 205 G CA 0.554 45.634 45.100 -0.033 0.000 0.639 205 G HN 0.865 nan 8.290 nan 0.000 0.514 206 V N -1.249 118.642 119.914 -0.038 0.000 2.515 206 V HA 0.362 4.482 4.120 -0.001 0.000 0.250 206 V C 1.479 177.576 176.094 0.005 0.000 1.058 206 V CA 1.364 63.655 62.300 -0.015 0.000 1.064 206 V CB -0.334 31.466 31.823 -0.038 0.000 0.675 206 V HN 0.451 nan 8.190 nan 0.000 0.461 207 I N 1.726 122.286 120.570 -0.017 0.000 2.412 207 I HA 0.449 4.619 4.170 -0.001 0.000 0.296 207 I C -0.332 175.776 176.117 -0.016 0.000 0.987 207 I CA -0.146 61.153 61.300 -0.003 0.000 1.180 207 I CB 1.527 39.526 38.000 -0.001 0.000 1.340 207 I HN 0.136 nan 8.210 nan 0.000 0.455 208 N N 6.687 125.388 118.700 0.002 0.000 2.609 208 N HA 0.284 5.024 4.740 -0.001 0.000 0.268 208 N C 0.613 176.127 175.510 0.006 0.000 1.106 208 N CA -0.313 52.736 53.050 -0.002 0.000 0.823 208 N CB 1.478 39.969 38.487 0.007 0.000 1.263 208 N HN 0.565 nan 8.380 nan 0.000 0.533 209 L N 1.633 122.857 121.223 0.000 0.000 2.030 209 L HA -0.291 4.049 4.340 -0.001 0.000 0.222 209 L C 1.831 178.709 176.870 0.014 0.000 1.082 209 L CA 1.786 56.634 54.840 0.013 0.000 0.785 209 L CB -0.168 41.894 42.059 0.004 0.000 0.895 209 L HN 0.485 nan 8.230 nan 0.000 0.439 210 E N -0.185 120.020 120.200 0.008 0.000 2.014 210 E HA 0.008 4.358 4.350 -0.001 0.000 0.190 210 E C 1.485 178.092 176.600 0.012 0.000 0.980 210 E CA 0.967 57.372 56.400 0.009 0.000 0.807 210 E CB -0.634 29.070 29.700 0.006 0.000 0.770 210 E HN 0.412 nan 8.360 nan 0.000 0.451 211 G N -0.074 108.733 108.800 0.012 0.000 2.608 211 G HA2 0.083 4.042 3.960 -0.001 0.000 0.212 211 G HA3 0.083 4.042 3.960 -0.001 0.000 0.212 211 G C -0.446 174.468 174.900 0.022 0.000 1.572 211 G CA -0.313 44.797 45.100 0.017 0.000 1.064 211 G HN 0.107 nan 8.290 nan 0.000 0.556 212 E N -0.980 119.240 120.200 0.033 0.000 2.214 212 E HA 0.531 4.880 4.350 -0.001 0.000 0.274 212 E C -0.598 176.035 176.600 0.055 0.000 0.977 212 E CA -0.273 56.154 56.400 0.046 0.000 0.827 212 E CB 1.815 31.562 29.700 0.078 0.000 1.130 212 E HN 0.234 nan 8.360 nan 0.000 0.394 213 S N 1.406 117.132 115.700 0.043 0.000 2.549 213 S HA 0.236 4.706 4.470 -0.001 0.000 0.297 213 S C 0.295 174.970 174.600 0.125 0.000 1.115 213 S CA -0.824 57.409 58.200 0.056 0.000 1.059 213 S CB 1.119 64.335 63.200 0.026 0.000 1.046 213 S HN 0.388 nan 8.310 nan 0.000 0.506 214 K N 0.748 121.251 120.400 0.172 0.000 2.387 214 K HA 0.346 4.665 4.320 -0.001 0.000 0.198 214 K C -0.430 176.347 176.600 0.294 0.000 1.022 214 K CA 0.130 56.606 56.287 0.314 0.000 1.128 214 K CB 0.590 33.207 32.500 0.196 0.000 0.853 214 K HN 0.256 nan 8.250 nan 0.000 0.523 215 V N 0.431 120.450 119.914 0.176 0.000 2.924 215 V HA 0.536 4.656 4.120 -0.001 0.000 0.300 215 V C -1.774 174.382 176.094 0.104 0.000 1.227 215 V CA -0.832 61.571 62.300 0.172 0.000 0.954 215 V CB 1.876 33.786 31.823 0.146 0.000 1.055 215 V HN 0.156 nan 8.190 nan 0.000 0.429 216 A N 6.554 129.441 122.820 0.112 0.000 2.295 216 A HA 0.940 5.259 4.320 -0.001 0.000 0.318 216 A C -1.060 176.534 177.584 0.017 0.000 1.134 216 A CA -0.628 51.435 52.037 0.044 0.000 0.827 216 A CB 1.079 20.088 19.000 0.016 0.000 1.136 216 A HN 0.885 nan 8.150 nan 0.000 0.493 217 L N 2.081 123.272 121.223 -0.053 0.000 2.349 217 L HA 0.517 4.857 4.340 -0.001 0.000 0.278 217 L C -1.005 175.712 176.870 -0.254 0.000 0.996 217 L CA -0.792 53.946 54.840 -0.171 0.000 0.825 217 L CB 1.704 43.630 42.059 -0.220 0.000 1.243 217 L HN 0.400 nan 8.230 nan 0.000 0.412 218 V N 3.323 123.044 119.914 -0.320 0.000 2.459 218 V HA 0.479 4.599 4.120 -0.001 0.000 0.295 218 V C -0.848 175.035 176.094 -0.351 0.000 1.029 218 V CA -0.377 61.776 62.300 -0.245 0.000 0.874 218 V CB 1.976 33.709 31.823 -0.149 0.000 0.985 218 V HN 0.371 nan 8.190 nan 0.000 0.438 219 F N 2.567 122.530 119.950 0.022 0.000 2.500 219 F HA 0.619 5.146 4.527 -0.000 0.000 0.349 219 F C 0.759 176.567 175.800 0.014 0.000 1.127 219 F CA -1.109 56.909 58.000 0.031 0.000 0.998 219 F CB 2.016 41.028 39.000 0.020 0.000 1.237 219 F HN 0.526 nan 8.300 nan 0.000 0.439 220 G N 3.548 112.508 108.800 0.267 0.000 4.403 220 G HA2 0.302 4.262 3.960 -0.001 0.000 0.297 220 G HA3 0.302 4.262 3.960 -0.001 0.000 0.297 220 G C -0.139 174.843 174.900 0.138 0.000 1.325 220 G CA -0.445 44.745 45.100 0.149 0.000 1.378 220 G HN 0.551 nan 8.290 nan 0.000 0.595 221 Q N 0.299 120.166 119.800 0.112 0.000 2.375 221 Q HA -0.055 4.285 4.340 -0.001 0.000 0.344 221 Q C 1.729 177.746 176.000 0.027 0.000 1.169 221 Q CA 0.424 56.244 55.803 0.028 0.000 1.035 221 Q CB 0.792 29.511 28.738 -0.032 0.000 1.222 221 Q HN 0.448 nan 8.270 nan 0.000 0.412 222 M N 2.022 121.630 119.600 0.013 0.000 2.144 222 M HA -0.217 4.263 4.480 -0.001 0.000 0.260 222 M C 1.409 177.713 176.300 0.006 0.000 1.067 222 M CA 1.550 56.858 55.300 0.013 0.000 1.095 222 M CB -0.261 32.342 32.600 0.005 0.000 1.365 222 M HN 0.780 nan 8.290 nan 0.000 0.406 223 N N 0.498 119.196 118.700 -0.004 0.000 2.571 223 N HA -0.066 4.674 4.740 -0.001 0.000 0.189 223 N C -0.484 175.026 175.510 0.001 0.000 1.154 223 N CA 0.505 53.552 53.050 -0.005 0.000 0.907 223 N CB -0.333 38.146 38.487 -0.014 0.000 0.977 223 N HN 0.423 nan 8.380 nan 0.000 0.449 224 E N 1.227 121.432 120.200 0.008 0.000 2.231 224 E HA 0.329 4.678 4.350 -0.001 0.000 0.277 224 E C -2.391 174.217 176.600 0.012 0.000 0.999 224 E CA -2.175 54.233 56.400 0.013 0.000 0.827 224 E CB 0.935 30.649 29.700 0.023 0.000 1.101 224 E HN 0.142 nan 8.360 nan 0.000 0.393 225 P HA -0.099 nan 4.420 nan 0.000 0.267 225 P C -1.824 175.481 177.300 0.008 0.000 1.195 225 P CA -0.713 62.391 63.100 0.007 0.000 0.773 225 P CB -0.025 31.680 31.700 0.007 0.000 0.837 226 P HA -0.261 nan 4.420 nan 0.000 0.216 226 P C 1.488 178.789 177.300 0.003 0.000 1.154 226 P CA 2.280 65.378 63.100 -0.005 0.000 0.865 226 P CB -0.597 31.095 31.700 -0.013 0.000 0.789 227 G N 0.695 109.499 108.800 0.007 0.000 2.545 227 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.217 227 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.217 227 G C 1.867 176.783 174.900 0.028 0.000 1.218 227 G CA 1.791 46.901 45.100 0.017 0.000 0.787 227 G HN 0.399 nan 8.290 nan 0.000 0.571 228 A N 0.536 123.371 122.820 0.025 0.000 1.865 228 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 228 A C 2.435 180.044 177.584 0.042 0.000 1.191 228 A CA 2.036 54.091 52.037 0.030 0.000 0.623 228 A CB -0.555 18.460 19.000 0.026 0.000 0.826 228 A HN 0.359 nan 8.150 nan 0.000 0.444 229 R N -0.734 119.792 120.500 0.042 0.000 2.117 229 R HA -0.146 4.194 4.340 -0.001 0.000 0.243 229 R C 2.359 178.712 176.300 0.088 0.000 1.143 229 R CA 1.287 57.422 56.100 0.058 0.000 0.968 229 R CB -0.445 29.879 30.300 0.039 0.000 0.863 229 R HN 0.547 nan 8.270 nan 0.000 0.444 230 A N 0.557 123.418 122.820 0.069 0.000 2.019 230 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 230 A C 1.854 179.555 177.584 0.195 0.000 1.164 230 A CA 1.180 53.276 52.037 0.099 0.000 0.644 230 A CB -0.147 18.873 19.000 0.034 0.000 0.805 230 A HN 0.131 nan 8.150 nan 0.000 0.449 231 R N -0.648 119.922 120.500 0.117 0.000 2.175 231 R HA 0.019 4.359 4.340 -0.001 0.000 0.202 231 R C 2.114 178.420 176.300 0.010 0.000 1.018 231 R CA 1.288 57.431 56.100 0.070 0.000 1.029 231 R CB -1.103 29.211 30.300 0.023 0.000 0.959 231 R HN 0.528 nan 8.270 nan 0.000 0.480 232 V N 0.272 120.196 119.914 0.017 0.000 2.370 232 V HA -0.247 3.873 4.120 -0.001 0.000 0.252 232 V C 2.515 178.559 176.094 -0.084 0.000 1.068 232 V CA 1.950 64.237 62.300 -0.023 0.000 1.061 232 V CB -1.479 30.352 31.823 0.014 0.000 0.656 232 V HN 0.187 nan 8.190 nan 0.000 0.455 233 A N 0.952 123.707 122.820 -0.109 0.000 1.927 233 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 233 A C 2.277 179.708 177.584 -0.256 0.000 1.185 233 A CA 2.611 54.487 52.037 -0.267 0.000 0.639 233 A CB -0.707 17.937 19.000 -0.593 0.000 0.820 233 A HN 0.597 nan 8.150 nan 0.000 0.451 234 L N -1.419 119.685 121.223 -0.199 0.000 2.005 234 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 234 L C 2.812 179.581 176.870 -0.168 0.000 1.072 234 L CA 1.712 56.444 54.840 -0.179 0.000 0.744 234 L CB -1.077 40.879 42.059 -0.171 0.000 0.895 234 L HN 0.329 nan 8.230 nan 0.000 0.433 235 T N -0.093 114.370 114.554 -0.152 0.000 2.649 235 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 235 T C 1.749 176.366 174.700 -0.139 0.000 1.036 235 T CA 1.750 63.768 62.100 -0.138 0.000 1.157 235 T CB -0.677 68.127 68.868 -0.107 0.000 0.861 235 T HN 0.619 nan 8.240 nan 0.000 0.445 236 G N 0.901 109.616 108.800 -0.140 0.000 2.404 236 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.215 236 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.215 236 G C 1.468 176.282 174.900 -0.143 0.000 1.174 236 G CA 0.647 45.663 45.100 -0.140 0.000 0.780 236 G HN 0.452 nan 8.290 nan 0.000 0.537 237 L N 1.275 122.405 121.223 -0.154 0.000 2.261 237 L HA 0.011 4.350 4.340 -0.001 0.000 0.216 237 L C 2.689 179.487 176.870 -0.120 0.000 1.114 237 L CA 2.169 56.923 54.840 -0.143 0.000 0.777 237 L CB -0.786 41.175 42.059 -0.163 0.000 0.910 237 L HN 0.162 nan 8.230 nan 0.000 0.440 238 T N -0.333 114.146 114.554 -0.127 0.000 2.701 238 T HA -0.100 4.250 4.350 -0.001 0.000 0.263 238 T C 1.930 176.557 174.700 -0.122 0.000 1.040 238 T CA 1.937 63.971 62.100 -0.111 0.000 1.147 238 T CB -0.243 68.551 68.868 -0.124 0.000 0.865 238 T HN 0.315 nan 8.240 nan 0.000 0.426 239 I N 1.494 121.957 120.570 -0.178 0.000 2.208 239 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 239 I C 2.880 178.790 176.117 -0.346 0.000 1.097 239 I CA 1.149 62.279 61.300 -0.284 0.000 1.363 239 I CB -0.474 37.353 38.000 -0.287 0.000 1.051 239 I HN 0.191 nan 8.210 nan 0.000 0.413 240 A N 0.350 123.047 122.820 -0.205 0.000 1.883 240 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 240 A C 2.238 179.789 177.584 -0.055 0.000 1.186 240 A CA 1.909 53.879 52.037 -0.113 0.000 0.624 240 A CB -0.653 18.303 19.000 -0.072 0.000 0.822 240 A HN 0.455 nan 8.150 nan 0.000 0.444 241 E N -1.881 118.288 120.200 -0.052 0.000 2.153 241 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 241 E C 1.810 178.423 176.600 0.021 0.000 0.988 241 E CA 1.262 57.655 56.400 -0.012 0.000 0.811 241 E CB -0.280 29.410 29.700 -0.017 0.000 0.746 241 E HN 0.773 nan 8.360 nan 0.000 0.466 242 Y N 0.318 120.546 120.300 -0.120 0.000 2.165 242 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 242 Y C 1.758 177.718 175.900 0.100 0.000 1.155 242 Y CA 1.491 59.545 58.100 -0.076 0.000 1.164 242 Y CB -0.150 38.199 38.460 -0.186 0.000 0.978 242 Y HN -0.005 nan 8.280 nan 0.000 0.513 243 F N 0.125 120.099 119.950 0.039 0.000 2.234 243 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 243 F C 2.642 178.411 175.800 -0.051 0.000 1.087 243 F CA 1.441 59.446 58.000 0.009 0.000 1.340 243 F CB -1.043 38.050 39.000 0.155 0.000 1.031 243 F HN 0.076 nan 8.300 nan 0.000 0.500 244 R N 0.456 121.035 120.500 0.132 0.000 2.075 244 R HA -0.099 4.241 4.340 -0.001 0.000 0.226 244 R C 1.549 177.842 176.300 -0.012 0.000 1.114 244 R CA 1.672 57.800 56.100 0.047 0.000 0.972 244 R CB -0.210 30.106 30.300 0.028 0.000 0.869 244 R HN 0.103 nan 8.270 nan 0.000 0.437 245 D N -0.286 120.085 120.400 -0.048 0.000 2.249 245 D HA -0.091 4.549 4.640 -0.001 0.000 0.205 245 D C 1.422 177.644 176.300 -0.129 0.000 0.962 245 D CA 0.961 54.918 54.000 -0.072 0.000 0.860 245 D CB 0.283 41.051 40.800 -0.053 0.000 0.955 245 D HN 0.244 nan 8.370 nan 0.000 0.505 246 E N 0.700 120.751 120.200 -0.248 0.000 2.207 246 E HA 0.048 4.397 4.350 -0.001 0.000 0.197 246 E C 1.194 177.685 176.600 -0.182 0.000 0.914 246 E CA 0.479 56.681 56.400 -0.329 0.000 0.914 246 E CB 0.338 29.510 29.700 -0.881 0.000 0.893 246 E HN 0.061 nan 8.360 nan 0.000 0.479 247 E N -0.401 119.724 120.200 -0.124 0.000 2.463 247 E HA 0.179 4.528 4.350 -0.001 0.000 0.193 247 E C 0.128 176.706 176.600 -0.036 0.000 1.041 247 E CA 0.292 56.664 56.400 -0.046 0.000 0.879 247 E CB 0.482 30.178 29.700 -0.008 0.000 0.997 247 E HN 0.359 nan 8.360 nan 0.000 0.478 248 G N 2.615 111.394 108.800 -0.034 0.000 2.356 248 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.296 248 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.296 248 G C 0.074 174.964 174.900 -0.017 0.000 1.022 248 G CA 0.602 45.687 45.100 -0.025 0.000 0.961 248 G HN 0.265 nan 8.290 nan 0.000 0.510 249 Q N -0.604 119.196 119.800 -0.000 0.000 2.162 249 Q HA 0.469 4.808 4.340 -0.001 0.000 0.197 249 Q C -0.423 175.583 176.000 0.010 0.000 1.013 249 Q CA -0.608 55.191 55.803 -0.007 0.000 1.040 249 Q CB 0.907 29.636 28.738 -0.014 0.000 1.114 249 Q HN 0.306 nan 8.270 nan 0.000 0.547 250 D N 1.357 121.760 120.400 0.005 0.000 2.462 250 D HA 0.259 4.899 4.640 -0.001 0.000 0.249 250 D C -0.901 175.391 176.300 -0.013 0.000 1.117 250 D CA -0.018 53.978 54.000 -0.006 0.000 0.900 250 D CB 1.121 41.913 40.800 -0.013 0.000 1.039 250 D HN 0.129 nan 8.370 nan 0.000 0.516 251 V N 1.131 121.059 119.914 0.023 0.000 2.973 251 V HA 0.474 4.594 4.120 -0.001 0.000 0.314 251 V C 0.572 176.672 176.094 0.010 0.000 1.066 251 V CA -0.912 61.432 62.300 0.073 0.000 1.021 251 V CB 2.064 34.000 31.823 0.187 0.000 1.076 251 V HN 0.308 nan 8.190 nan 0.000 0.462 252 L N 2.622 123.866 121.223 0.035 0.000 2.325 252 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 252 L C -0.985 175.827 176.870 -0.098 0.000 1.023 252 L CA -0.595 54.182 54.840 -0.105 0.000 0.811 252 L CB 1.752 43.741 42.059 -0.118 0.000 1.249 252 L HN 0.483 nan 8.230 nan 0.000 0.431 253 L N 3.428 124.481 121.223 -0.283 0.000 2.406 253 L HA 0.501 4.840 4.340 -0.001 0.000 0.270 253 L C -1.244 175.410 176.870 -0.360 0.000 0.982 253 L CA 0.084 54.803 54.840 -0.202 0.000 0.843 253 L CB 1.185 43.148 42.059 -0.160 0.000 1.225 253 L HN 0.182 nan 8.230 nan 0.000 0.412 254 F N 5.793 125.675 119.950 -0.113 0.000 2.411 254 F HA 0.533 5.060 4.527 -0.001 0.000 0.350 254 F C 0.246 175.822 175.800 -0.372 0.000 1.114 254 F CA -0.281 57.593 58.000 -0.210 0.000 1.135 254 F CB 1.034 39.918 39.000 -0.194 0.000 1.120 254 F HN 0.230 nan 8.300 nan 0.000 0.495 255 I N 3.094 123.564 120.570 -0.167 0.000 2.410 255 I HA 0.252 4.422 4.170 -0.001 0.000 0.286 255 I C -1.204 174.815 176.117 -0.164 0.000 1.009 255 I CA -0.410 60.760 61.300 -0.216 0.000 1.111 255 I CB 1.629 39.508 38.000 -0.202 0.000 1.262 255 I HN 0.471 nan 8.210 nan 0.000 0.443 256 D N 6.121 126.394 120.400 -0.211 0.000 2.575 256 D HA 0.244 4.884 4.640 -0.001 0.000 0.250 256 D C -1.133 175.173 176.300 0.010 0.000 1.279 256 D CA -0.357 53.599 54.000 -0.074 0.000 0.925 256 D CB 1.168 41.934 40.800 -0.057 0.000 1.261 256 D HN 0.305 nan 8.370 nan 0.000 0.567 257 N N 3.845 122.587 118.700 0.069 0.000 2.361 257 N HA 0.214 4.953 4.740 -0.001 0.000 0.302 257 N C 0.637 176.218 175.510 0.118 0.000 1.074 257 N CA -0.538 52.567 53.050 0.092 0.000 0.850 257 N CB 1.697 40.275 38.487 0.150 0.000 1.228 257 N HN 0.429 nan 8.380 nan 0.000 0.491 258 I N 3.260 123.892 120.570 0.102 0.000 2.546 258 I HA -0.070 4.100 4.170 -0.001 0.000 0.255 258 I C 1.731 177.991 176.117 0.239 0.000 1.163 258 I CA 0.857 62.236 61.300 0.133 0.000 1.457 258 I CB -0.454 37.574 38.000 0.047 0.000 1.092 258 I HN 0.626 nan 8.210 nan 0.000 0.434 259 F N 1.634 121.658 119.950 0.122 0.000 2.102 259 F HA -0.191 4.336 4.527 -0.001 0.000 0.298 259 F C 2.377 178.259 175.800 0.137 0.000 1.105 259 F CA 1.659 59.748 58.000 0.149 0.000 1.239 259 F CB -0.399 38.732 39.000 0.219 0.000 0.991 259 F HN -0.085 nan 8.300 nan 0.000 0.474 260 R N -0.697 119.873 120.500 0.116 0.000 2.339 260 R HA -0.106 4.234 4.340 -0.001 0.000 0.199 260 R C 1.886 178.169 176.300 -0.028 0.000 1.018 260 R CA 0.953 57.042 56.100 -0.018 0.000 1.036 260 R CB -0.632 29.754 30.300 0.143 0.000 0.899 260 R HN 0.475 nan 8.270 nan 0.000 0.473 261 F N 0.483 120.361 119.950 -0.119 0.000 2.270 261 F HA -0.002 4.525 4.527 -0.000 0.000 0.295 261 F C 1.984 177.703 175.800 -0.135 0.000 1.087 261 F CA 1.048 58.986 58.000 -0.102 0.000 1.365 261 F CB -0.293 38.663 39.000 -0.074 0.000 1.056 261 F HN -0.244 nan 8.300 nan 0.000 0.506 262 T N 0.894 115.135 114.554 -0.521 0.000 2.708 262 T HA -0.262 4.088 4.350 -0.001 0.000 0.266 262 T C 1.877 176.315 174.700 -0.437 0.000 1.037 262 T CA 1.971 63.730 62.100 -0.568 0.000 1.146 262 T CB -0.372 68.274 68.868 -0.371 0.000 0.865 262 T HN 0.628 nan 8.240 nan 0.000 0.435 263 Q N 0.631 120.134 119.800 -0.495 0.000 2.230 263 Q HA 0.145 4.484 4.340 -0.001 0.000 0.202 263 Q C 2.247 178.124 176.000 -0.206 0.000 0.963 263 Q CA 1.308 56.902 55.803 -0.349 0.000 0.866 263 Q CB -0.279 28.178 28.738 -0.468 0.000 0.931 263 Q HN 0.443 nan 8.270 nan 0.000 0.452 264 A N 1.246 123.943 122.820 -0.206 0.000 1.897 264 A HA 0.060 4.380 4.320 -0.001 0.000 0.215 264 A C 2.371 179.871 177.584 -0.140 0.000 1.181 264 A CA 1.227 53.189 52.037 -0.125 0.000 0.620 264 A CB -1.273 17.687 19.000 -0.067 0.000 0.821 264 A HN 0.563 nan 8.150 nan 0.000 0.443 265 G N -0.795 107.861 108.800 -0.240 0.000 2.418 265 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 265 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 265 G C 1.900 176.717 174.900 -0.138 0.000 1.158 265 G CA 1.463 46.432 45.100 -0.218 0.000 0.771 265 G HN 0.543 nan 8.290 nan 0.000 0.545 266 S N 0.235 115.858 115.700 -0.129 0.000 2.387 266 S HA -0.148 4.321 4.470 -0.001 0.000 0.230 266 S C 2.237 176.802 174.600 -0.059 0.000 1.035 266 S CA 2.000 60.167 58.200 -0.055 0.000 1.014 266 S CB -0.272 62.916 63.200 -0.018 0.000 0.836 266 S HN 0.608 nan 8.310 nan 0.000 0.466 267 E N -0.257 119.902 120.200 -0.070 0.000 2.107 267 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 267 E C 2.134 178.709 176.600 -0.040 0.000 0.982 267 E CA 1.147 57.516 56.400 -0.051 0.000 0.809 267 E CB -0.066 29.606 29.700 -0.047 0.000 0.756 267 E HN 0.384 nan 8.360 nan 0.000 0.459 268 V N 0.758 120.645 119.914 -0.044 0.000 2.307 268 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 268 V C 2.395 178.472 176.094 -0.030 0.000 1.045 268 V CA 1.781 64.062 62.300 -0.032 0.000 1.024 268 V CB -0.437 31.368 31.823 -0.030 0.000 0.651 268 V HN 0.244 nan 8.190 nan 0.000 0.449 269 S N -0.063 115.615 115.700 -0.036 0.000 2.374 269 S HA -0.252 4.217 4.470 -0.001 0.000 0.227 269 S C 2.079 176.666 174.600 -0.021 0.000 1.037 269 S CA 1.918 60.101 58.200 -0.028 0.000 1.024 269 S CB -0.318 62.866 63.200 -0.027 0.000 0.861 269 S HN 0.633 nan 8.310 nan 0.000 0.456 270 A N 0.745 123.551 122.820 -0.023 0.000 1.897 270 A HA 0.201 4.521 4.320 -0.001 0.000 0.215 270 A C 2.173 179.747 177.584 -0.017 0.000 1.181 270 A CA 0.958 52.983 52.037 -0.020 0.000 0.620 270 A CB -0.659 18.326 19.000 -0.026 0.000 0.821 270 A HN 0.551 nan 8.150 nan 0.000 0.443 271 L N -0.663 120.549 121.223 -0.018 0.000 2.275 271 L HA -0.026 4.314 4.340 -0.001 0.000 0.215 271 L C 1.834 178.698 176.870 -0.010 0.000 1.119 271 L CA 0.593 55.425 54.840 -0.013 0.000 0.790 271 L CB -0.134 41.917 42.059 -0.012 0.000 0.919 271 L HN 0.358 nan 8.230 nan 0.000 0.443 272 L N -0.785 120.431 121.223 -0.012 0.000 2.612 272 L HA 0.121 4.461 4.340 -0.001 0.000 0.230 272 L C 1.441 178.306 176.870 -0.008 0.000 1.140 272 L CA 0.494 55.329 54.840 -0.010 0.000 0.896 272 L CB -0.214 41.837 42.059 -0.014 0.000 1.065 272 L HN 0.430 nan 8.230 nan 0.000 0.447 273 G N 0.535 109.330 108.800 -0.008 0.000 2.162 273 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 273 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 273 G C 0.351 175.247 174.900 -0.006 0.000 0.976 273 G CA -0.092 45.004 45.100 -0.006 0.000 0.655 273 G HN 0.399 nan 8.290 nan 0.000 0.533 274 R N -0.473 120.023 120.500 -0.008 0.000 2.491 274 R HA 0.470 4.810 4.340 -0.001 0.000 0.283 274 R C 0.659 176.956 176.300 -0.005 0.000 1.072 274 R CA -0.721 55.376 56.100 -0.006 0.000 1.048 274 R CB 0.747 31.041 30.300 -0.009 0.000 0.983 274 R HN 0.222 nan 8.270 nan 0.000 0.450 275 I N 4.804 125.372 120.570 -0.002 0.000 2.821 275 I HA -0.071 4.098 4.170 -0.001 0.000 0.294 275 I C -1.767 174.351 176.117 0.003 0.000 1.210 275 I CA -0.765 60.535 61.300 -0.000 0.000 1.430 275 I CB 0.134 38.135 38.000 0.002 0.000 1.356 275 I HN 0.406 nan 8.210 nan 0.000 0.563 276 P HA 0.177 nan 4.420 nan 0.000 0.274 276 P C -0.451 176.861 177.300 0.020 0.000 1.231 276 P CA -0.397 62.707 63.100 0.007 0.000 0.790 276 P CB 1.076 32.772 31.700 -0.007 0.000 0.951 277 S N 0.801 116.526 115.700 0.042 0.000 2.590 277 S HA 0.671 5.141 4.470 -0.001 0.000 0.282 277 S C -0.171 174.471 174.600 0.070 0.000 1.136 277 S CA -0.463 57.770 58.200 0.056 0.000 1.030 277 S CB -0.059 63.183 63.200 0.069 0.000 1.195 277 S HN 0.526 nan 8.310 nan 0.000 0.506 278 A N 0.290 123.162 122.820 0.087 0.000 2.531 278 A HA 0.406 4.725 4.320 -0.001 0.000 0.236 278 A C 0.968 178.642 177.584 0.150 0.000 1.062 278 A CA 0.370 52.464 52.037 0.095 0.000 0.760 278 A CB -0.713 18.340 19.000 0.090 0.000 0.995 278 A HN 1.582 nan 8.150 nan 0.000 0.501 279 V N 1.358 121.327 119.914 0.092 0.000 3.191 279 V HA -0.326 3.793 4.120 -0.001 0.000 0.181 279 V C 1.824 177.846 176.094 -0.120 0.000 0.444 279 V CA 1.737 64.066 62.300 0.048 0.000 1.114 279 V CB -2.442 29.501 31.823 0.200 0.000 1.275 279 V HN 2.909 nan 8.190 nan 0.000 1.153 280 G N -2.630 106.134 108.800 -0.060 0.000 2.189 280 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.267 280 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.267 280 G C -0.086 174.737 174.900 -0.129 0.000 0.975 280 G CA 0.561 45.597 45.100 -0.107 0.000 0.644 280 G HN 0.866 nan 8.290 nan 0.000 0.537 281 Y N 1.564 121.865 120.300 0.001 0.000 2.385 281 Y HA 0.355 4.905 4.550 -0.000 0.000 0.346 281 Y C 1.468 177.350 175.900 -0.029 0.000 1.270 281 Y CA 0.011 58.100 58.100 -0.019 0.000 1.472 281 Y CB 0.437 38.891 38.460 -0.010 0.000 1.354 281 Y HN 0.445 nan 8.280 nan 0.000 0.611 282 Q N 3.820 123.707 119.800 0.145 0.000 2.395 282 Q HA 0.022 4.362 4.340 -0.001 0.000 0.271 282 Q C -2.231 173.797 176.000 0.047 0.000 1.026 282 Q CA -1.425 54.409 55.803 0.051 0.000 0.900 282 Q CB 0.617 29.357 28.738 0.003 0.000 1.266 282 Q HN 0.408 nan 8.270 nan 0.000 0.430 283 P HA -0.088 nan 4.420 nan 0.000 0.230 283 P C 0.690 177.995 177.300 0.007 0.000 1.158 283 P CA 1.280 64.391 63.100 0.019 0.000 0.769 283 P CB -0.002 31.704 31.700 0.010 0.000 0.807 284 T N -4.061 110.491 114.554 -0.004 0.000 3.176 284 T HA 0.155 4.505 4.350 -0.001 0.000 0.263 284 T C 1.353 176.039 174.700 -0.024 0.000 1.021 284 T CA -0.384 61.708 62.100 -0.013 0.000 0.905 284 T CB -0.618 68.237 68.868 -0.021 0.000 1.057 284 T HN -0.175 nan 8.240 nan 0.000 0.558 285 L N 1.978 123.184 121.223 -0.028 0.000 2.043 285 L HA 0.067 4.407 4.340 -0.001 0.000 0.212 285 L C 2.578 179.425 176.870 -0.039 0.000 1.075 285 L CA 2.108 56.909 54.840 -0.064 0.000 0.752 285 L CB -1.190 40.810 42.059 -0.098 0.000 0.891 285 L HN 0.402 nan 8.230 nan 0.000 0.432 286 A N -1.349 121.467 122.820 -0.006 0.000 1.872 286 A HA -0.174 4.146 4.320 -0.001 0.000 0.214 286 A C 2.281 179.897 177.584 0.054 0.000 1.187 286 A CA 2.200 54.258 52.037 0.035 0.000 0.614 286 A CB -1.293 17.727 19.000 0.034 0.000 0.826 286 A HN 0.597 nan 8.150 nan 0.000 0.442 287 T N -2.160 112.413 114.554 0.031 0.000 2.995 287 T HA -0.089 4.260 4.350 -0.001 0.000 0.269 287 T C 1.084 175.805 174.700 0.035 0.000 1.091 287 T CA 1.402 63.522 62.100 0.033 0.000 1.128 287 T CB -0.350 68.527 68.868 0.016 0.000 0.891 287 T HN 0.345 nan 8.240 nan 0.000 0.492 288 D N 0.638 121.052 120.400 0.023 0.000 2.224 288 D HA 0.085 4.724 4.640 -0.001 0.000 0.205 288 D C 1.805 178.181 176.300 0.128 0.000 0.965 288 D CA 0.635 54.660 54.000 0.042 0.000 0.852 288 D CB -0.286 40.483 40.800 -0.052 0.000 0.947 288 D HN 0.318 nan 8.370 nan 0.000 0.494 289 M N 0.519 120.172 119.600 0.088 0.000 2.236 289 M HA 0.131 4.611 4.480 -0.001 0.000 0.266 289 M C 1.915 178.181 176.300 -0.056 0.000 1.070 289 M CA 1.224 56.577 55.300 0.089 0.000 1.137 289 M CB -0.581 32.073 32.600 0.089 0.000 1.378 289 M HN -0.024 nan 8.290 nan 0.000 0.426 290 G N 0.201 109.015 108.800 0.024 0.000 2.440 290 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 290 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 290 G C 1.419 176.310 174.900 -0.015 0.000 1.154 290 G CA 0.791 45.906 45.100 0.024 0.000 0.767 290 G HN 0.473 nan 8.290 nan 0.000 0.552 291 L N -0.355 120.879 121.223 0.018 0.000 2.622 291 L HA 0.176 4.516 4.340 -0.001 0.000 0.233 291 L C 2.300 179.167 176.870 -0.004 0.000 1.156 291 L CA 0.033 54.888 54.840 0.024 0.000 0.866 291 L CB 0.003 42.094 42.059 0.054 0.000 0.980 291 L HN 0.239 nan 8.230 nan 0.000 0.448 292 L N -1.490 119.699 121.223 -0.058 0.000 2.488 292 L HA 0.018 4.357 4.340 -0.001 0.000 0.186 292 L C 2.448 179.206 176.870 -0.186 0.000 1.124 292 L CA 0.705 55.453 54.840 -0.152 0.000 0.838 292 L CB -0.205 41.686 42.059 -0.280 0.000 1.107 292 L HN 0.021 nan 8.230 nan 0.000 0.494 293 Q N 0.286 119.925 119.800 -0.269 0.000 2.135 293 Q HA -0.197 4.142 4.340 -0.001 0.000 0.204 293 Q C 1.746 177.654 176.000 -0.153 0.000 0.981 293 Q CA 1.338 56.954 55.803 -0.310 0.000 0.856 293 Q CB -0.398 27.892 28.738 -0.747 0.000 0.902 293 Q HN 0.541 nan 8.270 nan 0.000 0.425 294 E N 0.540 120.680 120.200 -0.099 0.000 2.478 294 E HA -0.081 4.269 4.350 -0.001 0.000 0.198 294 E C 1.719 178.311 176.600 -0.013 0.000 1.046 294 E CA 0.281 56.681 56.400 0.000 0.000 0.870 294 E CB 0.043 29.769 29.700 0.044 0.000 0.818 294 E HN 0.331 nan 8.360 nan 0.000 0.527 295 R N -0.106 120.366 120.500 -0.046 0.000 2.173 295 R HA 0.169 4.509 4.340 -0.001 0.000 0.208 295 R C 0.832 177.100 176.300 -0.053 0.000 1.035 295 R CA 0.120 56.194 56.100 -0.044 0.000 1.004 295 R CB 0.304 30.570 30.300 -0.056 0.000 0.917 295 R HN 0.023 nan 8.270 nan 0.000 0.462 296 I N 1.558 122.084 120.570 -0.072 0.000 2.329 296 I HA 0.032 4.201 4.170 -0.001 0.000 0.295 296 I C 0.253 176.343 176.117 -0.045 0.000 1.109 296 I CA 0.464 61.720 61.300 -0.073 0.000 1.297 296 I CB 1.001 38.938 38.000 -0.106 0.000 1.433 296 I HN 0.019 nan 8.210 nan 0.000 0.509 297 T N 2.870 117.403 114.554 -0.036 0.000 2.669 297 T HA 0.286 4.636 4.350 -0.001 0.000 0.302 297 T C -1.101 173.584 174.700 -0.026 0.000 1.659 297 T CA -0.523 61.563 62.100 -0.024 0.000 0.979 297 T CB 1.304 70.167 68.868 -0.009 0.000 1.895 297 T HN 0.324 nan 8.240 nan 0.000 0.466 298 T N 2.490 117.029 114.554 -0.024 0.000 2.801 298 T HA 0.553 4.903 4.350 -0.001 0.000 0.306 298 T C 0.424 175.107 174.700 -0.030 0.000 1.020 298 T CA -0.616 61.469 62.100 -0.026 0.000 0.948 298 T CB 0.497 69.349 68.868 -0.027 0.000 0.962 298 T HN 0.822 nan 8.240 nan 0.000 0.465 299 T N 0.856 115.395 114.554 -0.026 0.000 2.816 299 T HA 0.329 4.679 4.350 -0.001 0.000 0.282 299 T C 1.502 176.184 174.700 -0.029 0.000 0.993 299 T CA -1.015 61.069 62.100 -0.027 0.000 0.994 299 T CB 0.990 69.844 68.868 -0.022 0.000 1.025 299 T HN 0.246 nan 8.240 nan 0.000 0.529 300 K N 0.546 120.927 120.400 -0.031 0.000 2.044 300 K HA -0.123 4.197 4.320 -0.001 0.000 0.210 300 K C 2.163 178.748 176.600 -0.025 0.000 1.049 300 K CA 1.358 57.628 56.287 -0.030 0.000 0.927 300 K CB -0.349 32.134 32.500 -0.029 0.000 0.713 300 K HN 0.488 nan 8.250 nan 0.000 0.443 301 K N 0.237 120.623 120.400 -0.024 0.000 2.147 301 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 301 K C 1.391 177.980 176.600 -0.019 0.000 1.049 301 K CA 1.157 57.430 56.287 -0.023 0.000 0.936 301 K CB -0.020 32.462 32.500 -0.029 0.000 0.722 301 K HN 0.399 nan 8.250 nan 0.000 0.446 302 G N -0.845 107.945 108.800 -0.017 0.000 2.360 302 G HA2 0.138 4.097 3.960 -0.001 0.000 0.276 302 G HA3 0.138 4.097 3.960 -0.001 0.000 0.276 302 G C -1.495 173.398 174.900 -0.011 0.000 1.256 302 G CA -0.072 45.021 45.100 -0.011 0.000 0.890 302 G HN 0.159 nan 8.290 nan 0.000 0.486 303 S N -1.561 114.134 115.700 -0.008 0.000 2.570 303 S HA 0.769 5.238 4.470 -0.001 0.000 0.286 303 S C -1.211 173.382 174.600 -0.012 0.000 1.099 303 S CA -0.683 57.508 58.200 -0.015 0.000 0.913 303 S CB 2.082 65.268 63.200 -0.022 0.000 1.085 303 S HN 1.302 nan 8.310 nan 0.000 0.480 304 V N 2.591 122.490 119.914 -0.025 0.000 2.326 304 V HA 0.465 4.584 4.120 -0.001 0.000 0.281 304 V C -0.258 175.797 176.094 -0.066 0.000 1.015 304 V CA -0.410 61.867 62.300 -0.037 0.000 0.823 304 V CB 1.153 32.951 31.823 -0.040 0.000 1.009 304 V HN 1.048 nan 8.190 nan 0.000 0.436 305 T N 3.310 117.816 114.554 -0.081 0.000 2.799 305 T HA 0.446 4.796 4.350 -0.001 0.000 0.286 305 T C 0.025 174.625 174.700 -0.167 0.000 0.973 305 T CA -0.270 61.767 62.100 -0.104 0.000 1.035 305 T CB 1.471 70.290 68.868 -0.083 0.000 0.932 305 T HN 0.602 nan 8.240 nan 0.000 0.469 306 S N 2.511 118.097 115.700 -0.190 0.000 2.519 306 S HA 0.563 5.032 4.470 -0.001 0.000 0.309 306 S C -0.458 173.976 174.600 -0.278 0.000 1.100 306 S CA -0.708 57.336 58.200 -0.260 0.000 1.059 306 S CB 0.543 63.613 63.200 -0.217 0.000 1.008 306 S HN 0.468 nan 8.310 nan 0.000 0.478 307 V N 5.534 125.223 119.914 -0.374 0.000 2.465 307 V HA 0.499 4.619 4.120 -0.001 0.000 0.279 307 V C -0.104 175.910 176.094 -0.134 0.000 1.045 307 V CA -0.378 61.782 62.300 -0.233 0.000 0.938 307 V CB 1.185 32.938 31.823 -0.117 0.000 0.986 307 V HN 0.886 nan 8.190 nan 0.000 0.467 308 Q N 2.370 122.116 119.800 -0.090 0.000 2.305 308 Q HA 0.693 5.033 4.340 -0.001 0.000 0.271 308 Q C -0.663 175.304 176.000 -0.055 0.000 1.046 308 Q CA -0.592 55.164 55.803 -0.078 0.000 0.798 308 Q CB 2.458 31.124 28.738 -0.120 0.000 1.286 308 Q HN 0.919 nan 8.270 nan 0.000 0.435 309 A N 2.025 124.828 122.820 -0.028 0.000 2.366 309 A HA 0.539 4.859 4.320 -0.001 0.000 0.272 309 A C -0.405 177.118 177.584 -0.101 0.000 1.135 309 A CA -0.332 51.677 52.037 -0.047 0.000 0.804 309 A CB 0.491 19.503 19.000 0.020 0.000 1.064 309 A HN 0.469 nan 8.150 nan 0.000 0.499 310 V N 4.116 123.858 119.914 -0.288 0.000 2.304 310 V HA 0.150 4.270 4.120 -0.001 0.000 0.278 310 V C -0.585 175.316 176.094 -0.322 0.000 1.018 310 V CA -0.446 61.663 62.300 -0.318 0.000 0.814 310 V CB 0.461 31.982 31.823 -0.503 0.000 1.021 310 V HN 0.798 nan 8.190 nan 0.000 0.440 311 Y N 5.476 125.669 120.300 -0.177 0.000 2.377 311 Y HA 0.440 4.989 4.550 -0.001 0.000 0.330 311 Y C 0.050 175.810 175.900 -0.233 0.000 1.108 311 Y CA -0.166 57.800 58.100 -0.222 0.000 1.308 311 Y CB 1.182 39.479 38.460 -0.273 0.000 1.216 311 Y HN 0.405 nan 8.280 nan 0.000 0.518 312 V N 9.326 128.753 119.914 -0.812 0.000 2.294 312 V HA 0.278 4.398 4.120 -0.001 0.000 0.272 312 V C -2.231 173.341 176.094 -0.870 0.000 1.027 312 V CA -2.188 59.781 62.300 -0.552 0.000 0.823 312 V CB 0.521 32.235 31.823 -0.183 0.000 1.030 312 V HN 0.746 nan 8.190 nan 0.000 0.457 313 P HA 0.074 nan 4.420 nan 0.000 0.261 313 P C 0.713 177.898 177.300 -0.192 0.000 1.183 313 P CA 0.967 63.855 63.100 -0.353 0.000 0.761 313 P CB 0.526 32.238 31.700 0.020 0.000 0.785 314 A N 4.236 126.979 122.820 -0.129 0.000 2.799 314 A HA -0.249 4.071 4.320 -0.001 0.000 0.287 314 A C 0.889 178.425 177.584 -0.079 0.000 1.484 314 A CA 0.958 52.961 52.037 -0.058 0.000 0.813 314 A CB -2.528 16.468 19.000 -0.007 0.000 1.009 314 A HN 0.617 nan 8.150 nan 0.000 0.545 315 D N -1.057 119.257 120.400 -0.144 0.000 2.702 315 D HA -0.186 4.454 4.640 -0.001 0.000 0.233 315 D C -0.232 176.029 176.300 -0.066 0.000 1.164 315 D CA 2.159 56.097 54.000 -0.103 0.000 0.638 315 D CB -0.630 40.138 40.800 -0.054 0.000 1.041 315 D HN 0.932 nan 8.370 nan 0.000 0.422 316 D N -0.069 120.288 120.400 -0.072 0.000 2.453 316 D HA 0.238 4.878 4.640 -0.001 0.000 0.238 316 D C 1.254 177.532 176.300 -0.038 0.000 1.088 316 D CA -0.595 53.380 54.000 -0.041 0.000 0.854 316 D CB 0.568 41.358 40.800 -0.017 0.000 1.076 316 D HN 0.038 nan 8.370 nan 0.000 0.533 317 L N 2.457 123.645 121.223 -0.057 0.000 2.376 317 L HA -0.033 4.306 4.340 -0.001 0.000 0.219 317 L C 2.174 178.981 176.870 -0.104 0.000 1.133 317 L CA 1.352 56.131 54.840 -0.102 0.000 0.816 317 L CB -0.194 41.756 42.059 -0.182 0.000 0.933 317 L HN 0.525 nan 8.230 nan 0.000 0.449 318 T N -4.787 109.732 114.554 -0.059 0.000 3.081 318 T HA -0.051 4.299 4.350 -0.001 0.000 0.250 318 T C 0.792 175.497 174.700 0.008 0.000 1.100 318 T CA -0.425 61.653 62.100 -0.037 0.000 1.038 318 T CB -0.256 68.595 68.868 -0.028 0.000 0.962 318 T HN 0.158 nan 8.240 nan 0.000 0.516 319 D N 2.927 123.346 120.400 0.033 0.000 2.533 319 D HA 0.011 4.650 4.640 -0.001 0.000 0.236 319 D C -1.572 174.769 176.300 0.068 0.000 1.137 319 D CA -1.202 52.855 54.000 0.095 0.000 0.867 319 D CB 1.450 42.329 40.800 0.132 0.000 1.170 319 D HN 0.077 nan 8.370 nan 0.000 0.474 320 P HA -0.134 nan 4.420 nan 0.000 0.222 320 P C 0.667 177.801 177.300 -0.277 0.000 1.142 320 P CA 1.102 64.146 63.100 -0.093 0.000 0.788 320 P CB 0.207 31.864 31.700 -0.071 0.000 0.767 321 A N 1.060 123.699 122.820 -0.301 0.000 1.821 321 A HA -0.091 4.229 4.320 -0.001 0.000 0.215 321 A C -0.105 177.516 177.584 0.060 0.000 1.214 321 A CA 1.843 53.770 52.037 -0.185 0.000 0.608 321 A CB -2.111 17.027 19.000 0.230 0.000 0.862 321 A HN 0.189 nan 8.150 nan 0.000 0.448 322 P HA -0.066 nan 4.420 nan 0.000 0.221 322 P C 1.482 178.985 177.300 0.339 0.000 1.150 322 P CA 1.799 65.072 63.100 0.287 0.000 0.800 322 P CB -0.151 31.727 31.700 0.297 0.000 0.787 323 A N 0.235 123.150 122.820 0.158 0.000 1.902 323 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 323 A C 2.278 179.944 177.584 0.136 0.000 1.181 323 A CA 2.378 54.484 52.037 0.115 0.000 0.623 323 A CB -1.879 17.137 19.000 0.027 0.000 0.818 323 A HN 0.204 nan 8.150 nan 0.000 0.443 324 T N -0.215 114.391 114.554 0.088 0.000 2.904 324 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 324 T C 1.926 176.733 174.700 0.178 0.000 1.059 324 T CA 1.770 63.925 62.100 0.090 0.000 1.137 324 T CB -0.443 68.437 68.868 0.020 0.000 0.879 324 T HN 0.588 nan 8.240 nan 0.000 0.467 325 T N 1.501 116.166 114.554 0.184 0.000 2.812 325 T HA 0.052 4.402 4.350 -0.001 0.000 0.264 325 T C 1.514 176.303 174.700 0.148 0.000 1.042 325 T CA 0.690 62.893 62.100 0.172 0.000 1.140 325 T CB -0.522 68.418 68.868 0.120 0.000 0.870 325 T HN 0.275 nan 8.240 nan 0.000 0.445 326 F N 1.727 121.731 119.950 0.090 0.000 2.408 326 F HA 0.097 4.624 4.527 -0.000 0.000 0.300 326 F C 2.476 178.290 175.800 0.023 0.000 1.090 326 F CA 0.347 58.389 58.000 0.069 0.000 1.427 326 F CB -0.405 38.632 39.000 0.062 0.000 1.070 326 F HN 0.146 nan 8.300 nan 0.000 0.549 327 A N -0.967 121.931 122.820 0.130 0.000 1.969 327 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 327 A C 1.846 179.296 177.584 -0.222 0.000 1.169 327 A CA 1.613 53.605 52.037 -0.075 0.000 0.635 327 A CB -0.703 18.186 19.000 -0.185 0.000 0.810 327 A HN 0.461 nan 8.150 nan 0.000 0.445 328 H N -1.268 117.809 119.070 0.012 0.000 2.654 328 H HA 0.276 4.832 4.556 -0.001 0.000 0.264 328 H C 0.132 175.423 175.328 -0.060 0.000 0.954 328 H CA -0.179 55.856 56.048 -0.021 0.000 1.199 328 H CB 0.022 29.768 29.762 -0.027 0.000 1.446 328 H HN 0.306 nan 8.280 nan 0.000 0.516 329 L N 2.034 123.253 121.223 -0.006 0.000 2.490 329 L HA -0.054 4.286 4.340 -0.001 0.000 0.274 329 L C 1.045 177.879 176.870 -0.059 0.000 1.201 329 L CA 0.329 55.102 54.840 -0.113 0.000 0.869 329 L CB 0.655 42.513 42.059 -0.336 0.000 1.123 329 L HN 0.128 nan 8.230 nan 0.000 0.484 330 D N 1.430 121.789 120.400 -0.069 0.000 2.422 330 D HA 0.267 4.907 4.640 -0.001 0.000 0.218 330 D C 0.245 176.527 176.300 -0.030 0.000 1.047 330 D CA 0.499 54.478 54.000 -0.036 0.000 0.885 330 D CB 1.146 41.925 40.800 -0.035 0.000 1.035 330 D HN 0.601 nan 8.370 nan 0.000 0.502 331 A N 0.109 122.885 122.820 -0.073 0.000 2.609 331 A HA 0.618 4.938 4.320 -0.001 0.000 0.291 331 A C -0.675 176.864 177.584 -0.076 0.000 1.096 331 A CA -0.514 51.494 52.037 -0.049 0.000 0.684 331 A CB 1.615 20.594 19.000 -0.034 0.000 1.282 331 A HN -0.015 nan 8.150 nan 0.000 0.412 332 T N -1.431 113.114 114.554 -0.015 0.000 2.893 332 T HA 0.778 5.127 4.350 -0.001 0.000 0.291 332 T C -0.717 174.012 174.700 0.049 0.000 1.028 332 T CA -0.538 61.566 62.100 0.005 0.000 0.995 332 T CB 1.690 70.524 68.868 -0.056 0.000 1.051 332 T HN 0.742 nan 8.240 nan 0.000 0.470 333 T N 1.962 116.570 114.554 0.091 0.000 2.864 333 T HA 0.474 4.824 4.350 -0.001 0.000 0.299 333 T C -0.342 174.394 174.700 0.060 0.000 1.011 333 T CA -0.618 61.537 62.100 0.092 0.000 0.975 333 T CB 1.062 70.010 68.868 0.133 0.000 0.962 333 T HN 0.646 nan 8.240 nan 0.000 0.448 334 V N 5.429 125.347 119.914 0.005 0.000 2.353 334 V HA 0.315 4.435 4.120 -0.001 0.000 0.264 334 V C 0.144 176.239 176.094 0.003 0.000 1.049 334 V CA -0.645 61.660 62.300 0.007 0.000 0.896 334 V CB 0.360 32.144 31.823 -0.065 0.000 1.025 334 V HN 0.750 nan 8.190 nan 0.000 0.475 335 L N 4.509 125.742 121.223 0.016 0.000 2.276 335 L HA 0.583 4.923 4.340 -0.001 0.000 0.286 335 L C 0.299 177.191 176.870 0.037 0.000 1.061 335 L CA 0.278 55.115 54.840 -0.005 0.000 0.807 335 L CB 1.526 43.562 42.059 -0.038 0.000 1.177 335 L HN 0.672 nan 8.230 nan 0.000 0.429 336 S N 2.781 118.497 115.700 0.028 0.000 2.547 336 S HA 0.325 4.795 4.470 -0.001 0.000 0.281 336 S C 0.740 175.356 174.600 0.026 0.000 1.118 336 S CA -0.958 57.262 58.200 0.032 0.000 0.947 336 S CB 1.459 64.671 63.200 0.021 0.000 1.053 336 S HN 0.752 nan 8.310 nan 0.000 0.482 337 R N 2.818 123.339 120.500 0.035 0.000 2.357 337 R HA 0.052 4.392 4.340 -0.001 0.000 0.202 337 R C 1.340 177.650 176.300 0.016 0.000 1.047 337 R CA 1.198 57.317 56.100 0.031 0.000 1.034 337 R CB -1.072 29.254 30.300 0.044 0.000 0.875 337 R HN 0.629 nan 8.270 nan 0.000 0.473 338 G N 1.466 110.273 108.800 0.011 0.000 2.430 338 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.216 338 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.216 338 G C 1.409 176.307 174.900 -0.003 0.000 1.146 338 G CA 0.116 45.218 45.100 0.004 0.000 0.793 338 G HN 0.231 nan 8.290 nan 0.000 0.537 339 I N 0.645 121.209 120.570 -0.010 0.000 3.526 339 I HA 0.080 4.250 4.170 -0.001 0.000 0.294 339 I C 2.608 178.676 176.117 -0.082 0.000 1.229 339 I CA 0.804 62.089 61.300 -0.026 0.000 1.408 339 I CB -0.477 37.516 38.000 -0.011 0.000 1.127 339 I HN 0.227 nan 8.210 nan 0.000 0.439 340 S N 1.363 117.015 115.700 -0.081 0.000 2.382 340 S HA -0.179 4.291 4.470 -0.001 0.000 0.228 340 S C 1.593 176.129 174.600 -0.107 0.000 1.027 340 S CA 1.489 59.603 58.200 -0.143 0.000 0.991 340 S CB -0.161 63.030 63.200 -0.015 0.000 0.823 340 S HN 0.460 nan 8.310 nan 0.000 0.469 341 E N -0.088 120.095 120.200 -0.029 0.000 2.445 341 E HA 0.208 4.557 4.350 -0.001 0.000 0.189 341 E C 0.574 177.175 176.600 0.001 0.000 1.069 341 E CA 0.003 56.407 56.400 0.007 0.000 0.871 341 E CB 0.168 29.881 29.700 0.021 0.000 0.991 341 E HN 0.482 nan 8.360 nan 0.000 0.481 342 L N -0.809 120.400 121.223 -0.023 0.000 2.910 342 L HA 0.286 4.625 4.340 -0.001 0.000 0.252 342 L C 1.065 177.933 176.870 -0.003 0.000 1.195 342 L CA 0.017 54.852 54.840 -0.008 0.000 1.003 342 L CB 0.614 42.674 42.059 0.001 0.000 1.328 342 L HN 0.270 nan 8.230 nan 0.000 0.540 343 G N 0.651 109.442 108.800 -0.015 0.000 2.159 343 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 343 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 343 G C 0.222 175.185 174.900 0.105 0.000 0.977 343 G CA -0.301 44.858 45.100 0.098 0.000 0.652 343 G HN 0.166 nan 8.290 nan 0.000 0.531 344 I N 0.915 121.414 120.570 -0.119 0.000 2.352 344 I HA 0.468 4.638 4.170 -0.001 0.000 0.290 344 I C -0.154 175.737 176.117 -0.376 0.000 1.036 344 I CA -1.039 60.231 61.300 -0.050 0.000 1.336 344 I CB 0.089 38.100 38.000 0.019 0.000 1.407 344 I HN 0.080 nan 8.210 nan 0.000 0.497 345 Y N 7.187 127.551 120.300 0.107 0.000 2.361 345 Y HA 0.412 4.962 4.550 -0.001 0.000 0.337 345 Y C -2.078 173.819 175.900 -0.005 0.000 0.965 345 Y CA -2.465 55.702 58.100 0.111 0.000 1.091 345 Y CB 1.785 40.313 38.460 0.113 0.000 1.182 345 Y HN 0.427 nan 8.280 nan 0.000 0.450 346 P HA 0.088 nan 4.420 nan 0.000 0.272 346 P C -0.148 177.294 177.300 0.238 0.000 1.240 346 P CA -0.210 63.213 63.100 0.539 0.000 0.791 346 P CB 1.094 33.251 31.700 0.762 0.000 0.978 347 A N 1.523 124.452 122.820 0.181 0.000 2.412 347 A HA 0.215 4.534 4.320 -0.001 0.000 0.253 347 A C 0.581 178.189 177.584 0.040 0.000 1.334 347 A CA -0.270 51.788 52.037 0.035 0.000 0.929 347 A CB -1.097 17.908 19.000 0.009 0.000 0.983 347 A HN 0.344 nan 8.150 nan 0.000 0.508 348 V N 1.229 121.190 119.914 0.077 0.000 2.673 348 V HA -0.027 4.093 4.120 -0.001 0.000 0.303 348 V C 0.489 176.606 176.094 0.040 0.000 1.046 348 V CA -0.017 62.312 62.300 0.048 0.000 1.126 348 V CB 0.709 32.603 31.823 0.118 0.000 0.934 348 V HN 0.523 nan 8.190 nan 0.000 0.487 349 D N 6.945 127.358 120.400 0.023 0.000 2.313 349 D HA 0.230 4.870 4.640 -0.001 0.000 0.239 349 D C -1.631 174.686 176.300 0.028 0.000 1.142 349 D CA -1.627 52.385 54.000 0.020 0.000 0.847 349 D CB 2.214 43.015 40.800 0.002 0.000 1.082 349 D HN 0.305 nan 8.370 nan 0.000 0.480 350 P HA 0.040 nan 4.420 nan 0.000 0.231 350 P C 1.314 178.634 177.300 0.034 0.000 1.168 350 P CA 0.373 63.497 63.100 0.041 0.000 0.779 350 P CB 0.673 32.399 31.700 0.044 0.000 0.844 351 L N -1.279 119.959 121.223 0.024 0.000 2.500 351 L HA 0.158 4.498 4.340 -0.001 0.000 0.219 351 L C 1.880 178.751 176.870 0.001 0.000 1.057 351 L CA 0.638 55.488 54.840 0.016 0.000 0.854 351 L CB -0.465 41.604 42.059 0.017 0.000 1.078 351 L HN -0.195 nan 8.230 nan 0.000 0.480 352 D N -0.063 120.330 120.400 -0.012 0.000 2.149 352 D HA -0.045 4.595 4.640 -0.001 0.000 0.201 352 D C 0.747 177.019 176.300 -0.046 0.000 0.972 352 D CA 0.636 54.611 54.000 -0.042 0.000 0.835 352 D CB 0.223 40.985 40.800 -0.063 0.000 0.966 352 D HN 0.012 nan 8.370 nan 0.000 0.476 353 S N 0.668 116.358 115.700 -0.016 0.000 2.510 353 S HA 0.248 4.718 4.470 -0.001 0.000 0.279 353 S C 0.125 174.744 174.600 0.032 0.000 1.284 353 S CA -0.014 58.190 58.200 0.007 0.000 1.059 353 S CB 0.977 64.208 63.200 0.051 0.000 0.901 353 S HN 0.052 nan 8.310 nan 0.000 0.491 354 K N 1.288 121.708 120.400 0.033 0.000 2.395 354 K HA 0.642 4.962 4.320 -0.001 0.000 0.247 354 K C -0.822 175.817 176.600 0.065 0.000 0.973 354 K CA -0.601 55.716 56.287 0.051 0.000 0.828 354 K CB 2.041 34.565 32.500 0.040 0.000 1.272 354 K HN 0.474 nan 8.250 nan 0.000 0.439 355 S N 0.030 115.775 115.700 0.074 0.000 2.619 355 S HA 0.420 4.890 4.470 -0.001 0.000 0.280 355 S C 0.406 175.042 174.600 0.060 0.000 1.150 355 S CA -0.502 57.740 58.200 0.071 0.000 0.978 355 S CB 1.477 64.737 63.200 0.099 0.000 1.041 355 S HN 0.734 nan 8.310 nan 0.000 0.485 356 R N 3.507 124.033 120.500 0.043 0.000 2.293 356 R HA 0.236 4.576 4.340 -0.001 0.000 0.219 356 R C 1.381 177.696 176.300 0.024 0.000 1.091 356 R CA 1.617 57.738 56.100 0.034 0.000 1.004 356 R CB -1.202 29.112 30.300 0.024 0.000 0.865 356 R HN 0.758 nan 8.270 nan 0.000 0.469 357 L N -0.115 121.124 121.223 0.026 0.000 2.607 357 L HA 0.273 4.613 4.340 -0.001 0.000 0.228 357 L C 0.678 177.555 176.870 0.011 0.000 1.123 357 L CA -0.289 54.556 54.840 0.007 0.000 0.890 357 L CB 0.222 42.283 42.059 0.004 0.000 1.103 357 L HN 0.248 nan 8.230 nan 0.000 0.468 358 L N 1.380 122.638 121.223 0.058 0.000 2.416 358 L HA 0.232 4.572 4.340 -0.001 0.000 0.243 358 L C -0.625 176.366 176.870 0.202 0.000 1.373 358 L CA 0.660 55.577 54.840 0.128 0.000 1.227 358 L CB -0.792 41.351 42.059 0.140 0.000 1.428 358 L HN 0.020 nan 8.230 nan 0.000 0.425 359 D N 0.794 121.234 120.400 0.066 0.000 2.753 359 D HA 0.473 5.112 4.640 -0.001 0.000 0.224 359 D C 0.711 176.753 176.300 -0.430 0.000 1.213 359 D CA 0.113 53.972 54.000 -0.236 0.000 0.833 359 D CB 2.144 42.846 40.800 -0.164 0.000 1.607 359 D HN 0.143 nan 8.370 nan 0.000 0.463 360 A N 2.007 124.252 122.820 -0.958 0.000 2.070 360 A HA 0.095 4.415 4.320 -0.001 0.000 0.220 360 A C 1.733 179.178 177.584 -0.231 0.000 1.159 360 A CA 1.854 53.570 52.037 -0.535 0.000 0.656 360 A CB -0.531 18.143 19.000 -0.543 0.000 0.800 360 A HN 0.561 nan 8.150 nan 0.000 0.453 361 A N -1.149 121.541 122.820 -0.216 0.000 2.259 361 A HA 0.411 4.731 4.320 -0.001 0.000 0.208 361 A C 1.417 178.951 177.584 -0.083 0.000 1.201 361 A CA 1.142 53.107 52.037 -0.120 0.000 0.824 361 A CB -0.148 18.789 19.000 -0.106 0.000 0.838 361 A HN 0.384 nan 8.150 nan 0.000 0.485 362 V N -1.542 118.320 119.914 -0.086 0.000 3.279 362 V HA -0.024 4.095 4.120 -0.001 0.000 0.213 362 V C 1.837 177.898 176.094 -0.055 0.000 1.335 362 V CA 0.912 63.175 62.300 -0.061 0.000 1.317 362 V CB 0.077 31.864 31.823 -0.058 0.000 1.209 362 V HN 0.364 nan 8.190 nan 0.000 0.525 363 V N 0.050 119.915 119.914 -0.083 0.000 3.636 363 V HA 0.651 4.771 4.120 -0.001 0.000 0.279 363 V C 0.858 176.966 176.094 0.023 0.000 1.263 363 V CA 0.155 62.394 62.300 -0.101 0.000 1.182 363 V CB -1.230 30.350 31.823 -0.405 0.000 0.955 363 V HN 1.052 nan 8.190 nan 0.000 0.443 364 G N 0.519 109.335 108.800 0.026 0.000 2.731 364 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.686 364 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.686 364 G C -0.013 174.950 174.900 0.104 0.000 1.395 364 G CA 0.345 45.480 45.100 0.060 0.000 0.870 364 G HN 0.577 nan 8.290 nan 0.000 0.591 365 Q N 0.090 119.945 119.800 0.091 0.000 2.112 365 Q HA -0.107 4.233 4.340 -0.001 0.000 0.206 365 Q C 2.489 178.595 176.000 0.176 0.000 0.987 365 Q CA 2.815 58.696 55.803 0.128 0.000 0.858 365 Q CB -0.112 28.679 28.738 0.088 0.000 0.905 365 Q HN 0.738 nan 8.270 nan 0.000 0.420 366 E N -0.509 119.776 120.200 0.142 0.000 2.012 366 E HA -0.234 4.116 4.350 -0.001 0.000 0.197 366 E C 1.984 178.686 176.600 0.170 0.000 1.007 366 E CA 1.455 57.932 56.400 0.128 0.000 0.816 366 E CB -0.750 29.008 29.700 0.097 0.000 0.762 366 E HN 0.539 nan 8.360 nan 0.000 0.451 367 H N 0.322 119.446 119.070 0.089 0.000 2.319 367 H HA -0.211 4.345 4.556 -0.001 0.000 0.297 367 H C 2.067 177.461 175.328 0.110 0.000 1.097 367 H CA 1.981 58.082 56.048 0.087 0.000 1.285 367 H CB -0.578 29.236 29.762 0.087 0.000 1.368 367 H HN 0.236 nan 8.280 nan 0.000 0.495 368 Y N 1.288 121.734 120.300 0.244 0.000 2.224 368 Y HA -0.155 4.395 4.550 -0.001 0.000 0.289 368 Y C 2.057 178.026 175.900 0.114 0.000 1.146 368 Y CA 1.960 60.149 58.100 0.148 0.000 1.182 368 Y CB -0.300 38.197 38.460 0.062 0.000 0.983 368 Y HN 0.181 nan 8.280 nan 0.000 0.524 369 D N -0.595 119.847 120.400 0.071 0.000 2.084 369 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 369 D C 2.426 178.689 176.300 -0.062 0.000 0.985 369 D CA 1.768 55.747 54.000 -0.034 0.000 0.826 369 D CB -0.485 40.352 40.800 0.060 0.000 0.978 369 D HN 0.230 nan 8.370 nan 0.000 0.456 370 V N 1.054 120.964 119.914 -0.007 0.000 2.278 370 V HA -0.321 3.798 4.120 -0.001 0.000 0.251 370 V C 2.393 178.464 176.094 -0.039 0.000 1.062 370 V CA 2.130 64.419 62.300 -0.017 0.000 1.038 370 V CB -0.821 30.990 31.823 -0.021 0.000 0.646 370 V HN 0.253 nan 8.190 nan 0.000 0.447 371 A N -0.994 121.803 122.820 -0.038 0.000 1.930 371 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 371 A C 2.451 179.971 177.584 -0.108 0.000 1.175 371 A CA 2.005 54.020 52.037 -0.038 0.000 0.627 371 A CB -0.613 18.418 19.000 0.051 0.000 0.815 371 A HN 0.516 nan 8.150 nan 0.000 0.443 372 S N -0.290 115.271 115.700 -0.232 0.000 2.382 372 S HA -0.095 4.374 4.470 -0.001 0.000 0.228 372 S C 2.376 176.901 174.600 -0.126 0.000 1.027 372 S CA 1.912 59.952 58.200 -0.267 0.000 0.991 372 S CB -0.328 62.608 63.200 -0.440 0.000 0.823 372 S HN 0.836 nan 8.310 nan 0.000 0.469 373 K N 0.921 121.268 120.400 -0.089 0.000 2.155 373 K HA 0.162 4.482 4.320 -0.001 0.000 0.203 373 K C 2.135 178.716 176.600 -0.032 0.000 1.052 373 K CA 1.191 57.450 56.287 -0.047 0.000 0.948 373 K CB -1.296 31.185 32.500 -0.032 0.000 0.728 373 K HN 0.277 nan 8.250 nan 0.000 0.448 374 V N 1.667 121.562 119.914 -0.031 0.000 2.332 374 V HA -0.355 3.765 4.120 -0.001 0.000 0.248 374 V C 2.727 178.818 176.094 -0.005 0.000 1.055 374 V CA 2.342 64.633 62.300 -0.016 0.000 1.038 374 V CB -0.501 31.316 31.823 -0.010 0.000 0.651 374 V HN 0.670 nan 8.190 nan 0.000 0.450 375 Q N -0.423 119.373 119.800 -0.008 0.000 2.083 375 Q HA -0.149 4.191 4.340 -0.001 0.000 0.198 375 Q C 2.510 178.517 176.000 0.012 0.000 0.969 375 Q CA 1.774 57.581 55.803 0.007 0.000 0.838 375 Q CB -0.318 28.421 28.738 0.001 0.000 0.900 375 Q HN 0.831 nan 8.270 nan 0.000 0.436 376 E N 0.415 120.613 120.200 -0.002 0.000 2.204 376 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 376 E C 1.829 178.439 176.600 0.017 0.000 0.990 376 E CA 1.729 58.131 56.400 0.004 0.000 0.821 376 E CB -1.062 28.633 29.700 -0.009 0.000 0.750 376 E HN 0.471 nan 8.360 nan 0.000 0.477 377 T N 0.569 115.129 114.554 0.010 0.000 2.732 377 T HA 0.049 4.399 4.350 -0.001 0.000 0.261 377 T C 2.173 176.910 174.700 0.062 0.000 1.040 377 T CA 1.106 63.212 62.100 0.010 0.000 1.145 377 T CB -0.238 68.610 68.868 -0.034 0.000 0.866 377 T HN 0.306 nan 8.240 nan 0.000 0.427 378 L N 1.081 122.344 121.223 0.068 0.000 2.275 378 L HA -0.071 4.269 4.340 -0.001 0.000 0.215 378 L C 3.318 180.285 176.870 0.161 0.000 1.119 378 L CA 1.190 56.119 54.840 0.148 0.000 0.790 378 L CB -0.854 41.262 42.059 0.095 0.000 0.919 378 L HN 0.394 nan 8.230 nan 0.000 0.443 379 Q N 0.008 119.864 119.800 0.093 0.000 1.961 379 Q HA -0.171 4.168 4.340 -0.001 0.000 0.197 379 Q C 2.295 178.328 176.000 0.054 0.000 0.977 379 Q CA 1.795 57.632 55.803 0.056 0.000 0.830 379 Q CB -1.561 27.196 28.738 0.031 0.000 0.896 379 Q HN 0.573 nan 8.270 nan 0.000 0.437 380 T N -2.487 112.104 114.554 0.061 0.000 2.977 380 T HA -0.147 4.203 4.350 -0.001 0.000 0.271 380 T C 1.703 176.452 174.700 0.081 0.000 1.105 380 T CA 1.483 63.614 62.100 0.051 0.000 1.116 380 T CB -0.482 68.411 68.868 0.043 0.000 0.878 380 T HN 0.605 nan 8.240 nan 0.000 0.509 381 Y N 2.534 122.828 120.300 -0.010 0.000 2.243 381 Y HA 0.137 4.687 4.550 -0.000 0.000 0.293 381 Y C 2.632 178.526 175.900 -0.010 0.000 1.124 381 Y CA 1.545 59.638 58.100 -0.011 0.000 1.159 381 Y CB -0.817 37.635 38.460 -0.014 0.000 1.008 381 Y HN 0.262 nan 8.280 nan 0.000 0.527 382 K N 0.326 120.576 120.400 -0.250 0.000 2.366 382 K HA 0.032 4.352 4.320 -0.001 0.000 0.198 382 K C 2.108 178.592 176.600 -0.194 0.000 1.044 382 K CA 1.266 57.356 56.287 -0.328 0.000 0.973 382 K CB -1.360 31.058 32.500 -0.136 0.000 0.767 382 K HN 0.648 nan 8.250 nan 0.000 0.475 383 S N 0.167 115.800 115.700 -0.112 0.000 2.446 383 S HA 0.064 4.533 4.470 -0.001 0.000 0.225 383 S C 1.981 176.535 174.600 -0.078 0.000 1.016 383 S CA 0.629 58.785 58.200 -0.073 0.000 0.943 383 S CB -0.193 62.986 63.200 -0.035 0.000 0.786 383 S HN 0.421 nan 8.310 nan 0.000 0.508 384 L N 1.077 122.245 121.223 -0.091 0.000 2.478 384 L HA 0.052 4.392 4.340 -0.001 0.000 0.223 384 L C 2.399 179.208 176.870 -0.102 0.000 1.140 384 L CA 0.490 55.288 54.840 -0.071 0.000 0.842 384 L CB -0.476 41.565 42.059 -0.029 0.000 0.953 384 L HN 0.373 nan 8.230 nan 0.000 0.452 385 Q N 0.049 119.749 119.800 -0.168 0.000 2.439 385 Q HA -0.194 4.146 4.340 -0.001 0.000 0.211 385 Q C 0.991 176.936 176.000 -0.091 0.000 0.978 385 Q CA 1.184 56.891 55.803 -0.160 0.000 0.897 385 Q CB -0.134 28.477 28.738 -0.212 0.000 0.956 385 Q HN 0.584 nan 8.270 nan 0.000 0.483 386 D N 0.345 120.702 120.400 -0.072 0.000 2.216 386 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 386 D C 1.890 178.169 176.300 -0.035 0.000 0.960 386 D CA 0.562 54.533 54.000 -0.048 0.000 0.861 386 D CB 0.065 40.840 40.800 -0.041 0.000 0.985 386 D HN 0.426 nan 8.370 nan 0.000 0.493 387 I N -2.078 118.472 120.570 -0.033 0.000 3.226 387 I HA 0.046 4.216 4.170 -0.001 0.000 0.277 387 I C 1.237 177.343 176.117 -0.019 0.000 1.243 387 I CA 0.249 61.536 61.300 -0.022 0.000 1.459 387 I CB 0.071 38.061 38.000 -0.016 0.000 1.093 387 I HN -0.175 nan 8.210 nan 0.000 0.453 388 I N 2.230 122.785 120.570 -0.026 0.000 2.830 388 I HA -0.062 4.108 4.170 -0.001 0.000 0.263 388 I C 2.749 178.856 176.117 -0.017 0.000 1.230 388 I CA 1.135 62.423 61.300 -0.019 0.000 1.480 388 I CB -1.350 36.634 38.000 -0.026 0.000 1.095 388 I HN 0.355 nan 8.210 nan 0.000 0.455 389 A N 1.146 123.953 122.820 -0.022 0.000 1.840 389 A HA -0.098 4.221 4.320 -0.001 0.000 0.214 389 A C 2.217 179.793 177.584 -0.012 0.000 1.198 389 A CA 1.277 53.303 52.037 -0.018 0.000 0.608 389 A CB -0.596 18.391 19.000 -0.022 0.000 0.839 389 A HN 0.254 nan 8.150 nan 0.000 0.443 390 I N -0.396 120.167 120.570 -0.011 0.000 2.406 390 I HA -0.082 4.088 4.170 -0.001 0.000 0.249 390 I C 2.276 178.390 176.117 -0.006 0.000 1.122 390 I CA 0.773 62.068 61.300 -0.008 0.000 1.431 390 I CB -0.216 37.779 38.000 -0.008 0.000 1.087 390 I HN 0.228 nan 8.210 nan 0.000 0.424 391 L N -0.457 120.762 121.223 -0.006 0.000 2.049 391 L HA 0.250 4.589 4.340 -0.001 0.000 0.203 391 L C 1.279 178.148 176.870 -0.001 0.000 1.074 391 L CA 0.736 55.574 54.840 -0.003 0.000 0.749 391 L CB -0.885 41.173 42.059 -0.002 0.000 0.907 391 L HN 0.438 nan 8.230 nan 0.000 0.439 399 Q N 0.533 120.335 119.800 0.004 0.000 2.269 399 Q HA 0.141 4.480 4.340 -0.001 0.000 0.201 399 Q C 1.759 177.763 176.000 0.006 0.000 0.946 399 Q CA 1.593 57.398 55.803 0.003 0.000 0.877 399 Q CB -0.521 28.220 28.738 0.004 0.000 0.963 399 Q HN 0.576 nan 8.270 nan 0.000 0.472 400 D N -0.023 120.383 120.400 0.010 0.000 2.269 400 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 400 D C 2.141 178.453 176.300 0.020 0.000 0.963 400 D CA 1.573 55.584 54.000 0.017 0.000 0.864 400 D CB 0.248 41.059 40.800 0.018 0.000 0.936 400 D HN 0.588 nan 8.370 nan 0.000 0.505 401 K N 0.269 120.677 120.400 0.012 0.000 2.166 401 K HA 0.171 4.491 4.320 -0.001 0.000 0.201 401 K C 1.805 178.404 176.600 -0.002 0.000 1.052 401 K CA 0.293 56.585 56.287 0.010 0.000 0.969 401 K CB -0.919 31.585 32.500 0.007 0.000 0.761 401 K HN 0.080 nan 8.250 nan 0.000 0.459 402 L N 1.907 123.127 121.223 -0.006 0.000 2.093 402 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 402 L C 2.607 179.459 176.870 -0.029 0.000 1.085 402 L CA 2.612 57.442 54.840 -0.016 0.000 0.755 402 L CB -0.333 41.719 42.059 -0.012 0.000 0.904 402 L HN 0.574 nan 8.230 nan 0.000 0.435 403 T N -5.115 109.427 114.554 -0.020 0.000 3.113 403 T HA 0.009 4.359 4.350 -0.001 0.000 0.256 403 T C 1.536 176.207 174.700 -0.049 0.000 1.131 403 T CA 0.858 62.940 62.100 -0.030 0.000 1.074 403 T CB -0.289 68.575 68.868 -0.007 0.000 0.944 403 T HN 0.123 nan 8.240 nan 0.000 0.516 404 V N 0.782 120.677 119.914 -0.031 0.000 3.307 404 V HA 0.163 4.283 4.120 -0.001 0.000 0.253 404 V C 2.517 178.539 176.094 -0.120 0.000 1.149 404 V CA 0.722 63.001 62.300 -0.035 0.000 1.112 404 V CB 0.013 31.886 31.823 0.084 0.000 0.777 404 V HN 0.473 nan 8.190 nan 0.000 0.464 405 E N 0.759 120.903 120.200 -0.093 0.000 2.435 405 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 405 E C 2.298 178.794 176.600 -0.172 0.000 1.029 405 E CA 0.841 57.174 56.400 -0.111 0.000 0.865 405 E CB 0.284 29.948 29.700 -0.061 0.000 0.833 405 E HN 0.613 nan 8.360 nan 0.000 0.510 406 R N 0.311 120.707 120.500 -0.173 0.000 2.140 406 R HA 0.251 4.591 4.340 -0.001 0.000 0.213 406 R C 2.109 178.248 176.300 -0.269 0.000 1.059 406 R CA 1.039 57.023 56.100 -0.193 0.000 1.000 406 R CB -0.810 29.418 30.300 -0.120 0.000 0.910 406 R HN 0.199 nan 8.270 nan 0.000 0.455 407 A N 0.746 123.353 122.820 -0.355 0.000 1.929 407 A HA 0.114 4.434 4.320 -0.001 0.000 0.216 407 A C 2.680 179.861 177.584 -0.672 0.000 1.176 407 A CA 1.827 53.525 52.037 -0.566 0.000 0.628 407 A CB -0.659 17.811 19.000 -0.883 0.000 0.816 407 A HN 0.665 nan 8.150 nan 0.000 0.444 408 R N -0.791 119.349 120.500 -0.600 0.000 2.237 408 R HA 0.076 4.415 4.340 -0.001 0.000 0.219 408 R C 2.247 178.389 176.300 -0.263 0.000 1.080 408 R CA 2.257 58.149 56.100 -0.347 0.000 0.995 408 R CB -1.572 28.621 30.300 -0.178 0.000 0.875 408 R HN 0.752 nan 8.270 nan 0.000 0.462 409 K N 0.695 120.872 120.400 -0.373 0.000 2.056 409 K HA 0.280 4.599 4.320 -0.001 0.000 0.205 409 K C 2.202 178.615 176.600 -0.311 0.000 1.035 409 K CA 0.996 56.936 56.287 -0.578 0.000 0.955 409 K CB -0.576 31.356 32.500 -0.947 0.000 0.769 409 K HN 0.366 nan 8.250 nan 0.000 0.447 410 I N 1.382 121.838 120.570 -0.189 0.000 2.185 410 I HA -0.415 3.755 4.170 -0.001 0.000 0.246 410 I C 3.101 179.255 176.117 0.062 0.000 1.088 410 I CA 2.108 63.424 61.300 0.026 0.000 1.347 410 I CB -0.163 37.829 38.000 -0.014 0.000 1.041 410 I HN 0.549 nan 8.210 nan 0.000 0.415 411 Q N 0.560 120.353 119.800 -0.012 0.000 2.045 411 Q HA -0.307 4.033 4.340 -0.001 0.000 0.206 411 Q C 2.660 178.716 176.000 0.092 0.000 0.991 411 Q CA 2.884 58.706 55.803 0.033 0.000 0.851 411 Q CB -0.118 28.633 28.738 0.021 0.000 0.911 411 Q HN 0.550 nan 8.270 nan 0.000 0.418 412 R N -0.296 120.278 120.500 0.123 0.000 2.115 412 R HA -0.116 4.224 4.340 -0.001 0.000 0.226 412 R C 1.780 178.247 176.300 0.279 0.000 1.100 412 R CA 1.385 57.627 56.100 0.236 0.000 0.980 412 R CB -1.451 29.011 30.300 0.270 0.000 0.875 412 R HN 0.456 nan 8.270 nan 0.000 0.445 413 F N 0.928 120.929 119.950 0.084 0.000 2.502 413 F HA 0.190 4.717 4.527 -0.001 0.000 0.298 413 F C 1.711 177.528 175.800 0.028 0.000 1.111 413 F CA 0.243 58.298 58.000 0.091 0.000 1.445 413 F CB -0.123 38.952 39.000 0.125 0.000 1.081 413 F HN 0.102 nan 8.300 nan 0.000 0.558 414 L N -0.362 120.846 121.223 -0.026 0.000 2.156 414 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 414 L C 1.645 178.457 176.870 -0.097 0.000 1.095 414 L CA 0.649 55.420 54.840 -0.114 0.000 0.770 414 L CB -0.861 41.183 42.059 -0.024 0.000 0.914 414 L HN 0.123 nan 8.230 nan 0.000 0.439 415 S N -0.337 115.342 115.700 -0.034 0.000 2.584 415 S HA 0.231 4.701 4.470 -0.001 0.000 0.270 415 S C -0.285 174.204 174.600 -0.185 0.000 1.346 415 S CA -0.416 57.741 58.200 -0.071 0.000 1.018 415 S CB 1.542 64.729 63.200 -0.021 0.000 0.899 415 S HN 0.295 nan 8.310 nan 0.000 0.542 416 Q N 0.594 120.217 119.800 -0.294 0.000 2.352 416 Q HA 0.458 4.798 4.340 -0.001 0.000 0.270 416 Q C -3.040 172.581 176.000 -0.631 0.000 1.006 416 Q CA -1.880 53.668 55.803 -0.426 0.000 0.880 416 Q CB 2.426 30.899 28.738 -0.442 0.000 1.392 416 Q HN 0.557 nan 8.270 nan 0.000 0.401 417 P HA 0.350 nan 4.420 nan 0.000 0.281 417 P C -1.179 175.852 177.300 -0.449 0.000 1.249 417 P CA -0.204 62.649 63.100 -0.411 0.000 0.810 417 P CB 0.598 32.170 31.700 -0.213 0.000 1.008 418 F N 0.054 119.975 119.950 -0.048 0.000 2.480 418 F HA 0.492 5.019 4.527 -0.001 0.000 0.329 418 F C 1.661 177.420 175.800 -0.069 0.000 1.091 418 F CA -0.748 57.214 58.000 -0.063 0.000 0.972 418 F CB 0.879 39.839 39.000 -0.067 0.000 1.150 418 F HN 0.368 nan 8.300 nan 0.000 0.467 419 A N 1.716 124.632 122.820 0.161 0.000 1.883 419 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 419 A C 1.991 179.585 177.584 0.016 0.000 1.186 419 A CA 2.458 54.527 52.037 0.053 0.000 0.624 419 A CB -1.102 17.916 19.000 0.029 0.000 0.822 419 A HN 0.735 nan 8.150 nan 0.000 0.444 420 V N -3.296 116.608 119.914 -0.017 0.000 3.041 420 V HA 0.306 4.426 4.120 -0.001 0.000 0.260 420 V C 2.098 178.110 176.094 -0.137 0.000 1.105 420 V CA 1.180 63.428 62.300 -0.087 0.000 1.125 420 V CB -0.979 30.760 31.823 -0.141 0.000 0.730 420 V HN 0.514 nan 8.190 nan 0.000 0.479 421 A N 0.030 122.807 122.820 -0.072 0.000 2.276 421 A HA 0.126 4.445 4.320 -0.001 0.000 0.212 421 A C 1.987 179.592 177.584 0.036 0.000 1.230 421 A CA 0.764 52.755 52.037 -0.077 0.000 0.844 421 A CB -0.585 18.441 19.000 0.043 0.000 0.860 421 A HN 0.640 nan 8.150 nan 0.000 0.486 422 E N -0.178 120.039 120.200 0.030 0.000 2.208 422 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 422 E C 1.371 178.028 176.600 0.095 0.000 0.988 422 E CA 1.358 57.789 56.400 0.052 0.000 0.828 422 E CB 0.019 29.735 29.700 0.027 0.000 0.763 422 E HN 0.526 nan 8.360 nan 0.000 0.478 423 V N -1.079 118.920 119.914 0.140 0.000 3.630 423 V HA 0.075 4.195 4.120 -0.001 0.000 0.273 423 V C 0.973 177.322 176.094 0.424 0.000 1.248 423 V CA 0.486 62.922 62.300 0.226 0.000 1.170 423 V CB -0.493 31.459 31.823 0.215 0.000 0.899 423 V HN 0.118 nan 8.190 nan 0.000 0.457 424 F N 1.336 121.278 119.950 -0.013 0.000 2.531 424 F HA 0.175 4.702 4.527 -0.001 0.000 0.273 424 F C 2.421 178.207 175.800 -0.023 0.000 0.960 424 F CA 1.193 59.181 58.000 -0.019 0.000 1.207 424 F CB -0.354 38.633 39.000 -0.022 0.000 1.012 424 F HN 0.231 nan 8.300 nan 0.000 0.738 425 T N -3.521 111.139 114.554 0.176 0.000 3.014 425 T HA 0.451 4.801 4.350 -0.001 0.000 0.250 425 T C 1.831 176.560 174.700 0.049 0.000 1.060 425 T CA 0.846 62.990 62.100 0.074 0.000 1.040 425 T CB 0.498 69.389 68.868 0.037 0.000 0.971 425 T HN 0.467 nan 8.240 nan 0.000 0.497 426 G N 1.964 110.799 108.800 0.059 0.000 2.640 426 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.226 426 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.226 426 G C 0.075 174.989 174.900 0.022 0.000 1.222 426 G CA -0.102 45.020 45.100 0.037 0.000 0.729 426 G HN 0.658 nan 8.290 nan 0.000 0.516 427 I N 5.154 125.731 120.570 0.012 0.000 2.906 427 I HA 0.165 4.335 4.170 -0.001 0.000 0.302 427 I C -1.026 175.084 176.117 -0.011 0.000 1.220 427 I CA -0.575 60.720 61.300 -0.008 0.000 1.441 427 I CB 0.141 38.123 38.000 -0.031 0.000 1.336 427 I HN 0.141 nan 8.210 nan 0.000 0.565 428 P HA 0.059 nan 4.420 nan 0.000 0.268 428 P C -0.066 177.219 177.300 -0.025 0.000 1.208 428 P CA -0.254 62.836 63.100 -0.016 0.000 0.777 428 P CB 0.417 32.105 31.700 -0.019 0.000 0.875 429 G N 2.010 110.803 108.800 -0.012 0.000 2.338 429 G HA2 0.405 4.365 3.960 -0.001 0.000 0.298 429 G HA3 0.405 4.365 3.960 -0.001 0.000 0.298 429 G C -0.659 174.231 174.900 -0.017 0.000 1.140 429 G CA -0.572 44.525 45.100 -0.005 0.000 0.860 429 G HN 0.315 nan 8.290 nan 0.000 0.470 430 K N 2.367 122.748 120.400 -0.032 0.000 2.339 430 K HA 0.301 4.620 4.320 -0.001 0.000 0.264 430 K C -0.483 176.104 176.600 -0.022 0.000 0.986 430 K CA -0.561 55.703 56.287 -0.038 0.000 0.866 430 K CB 2.557 35.018 32.500 -0.064 0.000 1.103 430 K HN 0.331 nan 8.250 nan 0.000 0.441 431 L N 5.023 126.237 121.223 -0.015 0.000 2.449 431 L HA 0.193 4.532 4.340 -0.001 0.000 0.255 431 L C -0.531 176.326 176.870 -0.021 0.000 1.167 431 L CA -0.784 54.050 54.840 -0.010 0.000 1.090 431 L CB 0.405 42.458 42.059 -0.009 0.000 1.385 431 L HN 0.407 nan 8.230 nan 0.000 0.411 432 V N 3.459 123.355 119.914 -0.031 0.000 2.901 432 V HA 0.042 4.161 4.120 -0.001 0.000 0.307 432 V C 0.930 177.007 176.094 -0.028 0.000 1.084 432 V CA 0.087 62.363 62.300 -0.040 0.000 1.184 432 V CB 0.538 32.320 31.823 -0.068 0.000 0.941 432 V HN 0.616 nan 8.190 nan 0.000 0.493 433 R N 1.396 121.880 120.500 -0.026 0.000 2.674 433 R HA 0.348 4.688 4.340 -0.001 0.000 0.266 433 R C 0.851 177.144 176.300 -0.012 0.000 1.016 433 R CA -0.793 55.297 56.100 -0.017 0.000 1.062 433 R CB 1.215 31.504 30.300 -0.017 0.000 1.142 433 R HN 0.597 nan 8.270 nan 0.000 0.517 434 L N 3.490 124.718 121.223 0.008 0.000 2.027 434 L HA -0.149 4.190 4.340 -0.001 0.000 0.206 434 L C 2.532 179.407 176.870 0.007 0.000 1.074 434 L CA 2.676 57.531 54.840 0.026 0.000 0.745 434 L CB -0.648 41.455 42.059 0.074 0.000 0.898 434 L HN 0.786 nan 8.230 nan 0.000 0.433 435 K N -0.789 119.618 120.400 0.012 0.000 2.103 435 K HA -0.232 4.088 4.320 -0.001 0.000 0.207 435 K C 1.774 178.373 176.600 -0.001 0.000 1.048 435 K CA 2.066 58.359 56.287 0.010 0.000 0.930 435 K CB -1.464 31.043 32.500 0.011 0.000 0.716 435 K HN 0.560 nan 8.250 nan 0.000 0.444 436 D N -0.290 120.106 120.400 -0.006 0.000 2.077 436 D HA -0.100 4.539 4.640 -0.001 0.000 0.193 436 D C 2.209 178.503 176.300 -0.010 0.000 0.989 436 D CA 2.372 56.370 54.000 -0.002 0.000 0.831 436 D CB -0.274 40.521 40.800 -0.008 0.000 0.979 436 D HN 0.498 nan 8.370 nan 0.000 0.449 437 T N -0.200 114.325 114.554 -0.049 0.000 2.833 437 T HA -0.109 4.241 4.350 -0.001 0.000 0.269 437 T C 2.105 176.751 174.700 -0.090 0.000 1.054 437 T CA 0.722 62.770 62.100 -0.086 0.000 1.135 437 T CB -0.370 68.420 68.868 -0.130 0.000 0.869 437 T HN -0.038 nan 8.240 nan 0.000 0.466 438 V N 1.716 121.555 119.914 -0.125 0.000 2.283 438 V HA -0.075 4.044 4.120 -0.001 0.000 0.243 438 V C 2.985 179.062 176.094 -0.028 0.000 1.039 438 V CA 1.619 63.836 62.300 -0.138 0.000 1.016 438 V CB -1.247 30.471 31.823 -0.175 0.000 0.650 438 V HN 0.542 nan 8.190 nan 0.000 0.449 439 A N -0.371 122.451 122.820 0.002 0.000 1.969 439 A HA -0.151 4.169 4.320 -0.001 0.000 0.218 439 A C 2.452 180.083 177.584 0.079 0.000 1.169 439 A CA 1.941 54.001 52.037 0.039 0.000 0.635 439 A CB -0.569 18.453 19.000 0.037 0.000 0.810 439 A HN 0.496 nan 8.150 nan 0.000 0.445 440 S N -1.470 114.289 115.700 0.099 0.000 2.368 440 S HA -0.073 4.397 4.470 -0.001 0.000 0.224 440 S C 1.786 176.546 174.600 0.266 0.000 1.029 440 S CA 1.702 60.018 58.200 0.193 0.000 0.988 440 S CB -0.715 62.647 63.200 0.270 0.000 0.838 440 S HN 0.893 nan 8.310 nan 0.000 0.462 441 F N 1.358 121.436 119.950 0.213 0.000 2.664 441 F HA 0.359 4.886 4.527 -0.001 0.000 0.296 441 F C 2.555 178.422 175.800 0.112 0.000 1.125 441 F CA 0.946 59.065 58.000 0.198 0.000 1.444 441 F CB -1.592 37.478 39.000 0.116 0.000 1.114 441 F HN 0.479 nan 8.300 nan 0.000 0.576 442 K N 0.602 121.053 120.400 0.086 0.000 2.097 442 K HA 0.215 4.534 4.320 -0.001 0.000 0.205 442 K C 2.412 179.066 176.600 0.089 0.000 1.050 442 K CA 1.403 57.730 56.287 0.067 0.000 0.938 442 K CB -1.537 30.995 32.500 0.052 0.000 0.718 442 K HN 0.959 nan 8.250 nan 0.000 0.442 443 A N 0.496 123.395 122.820 0.132 0.000 1.969 443 A HA 0.086 4.405 4.320 -0.001 0.000 0.218 443 A C 2.439 180.155 177.584 0.220 0.000 1.169 443 A CA 1.660 53.817 52.037 0.199 0.000 0.635 443 A CB -0.172 19.023 19.000 0.326 0.000 0.810 443 A HN 0.318 nan 8.150 nan 0.000 0.445 444 V N -0.343 119.668 119.914 0.162 0.000 3.235 444 V HA -0.035 4.085 4.120 -0.001 0.000 0.259 444 V C 2.289 178.420 176.094 0.061 0.000 1.133 444 V CA 0.805 63.173 62.300 0.114 0.000 1.128 444 V CB -0.385 31.477 31.823 0.065 0.000 0.757 444 V HN 0.519 nan 8.190 nan 0.000 0.469 445 L N -0.084 121.175 121.223 0.060 0.000 2.023 445 L HA -0.116 4.224 4.340 -0.001 0.000 0.205 445 L C 2.590 179.472 176.870 0.020 0.000 1.073 445 L CA 1.709 56.566 54.840 0.029 0.000 0.745 445 L CB -0.266 41.808 42.059 0.026 0.000 0.900 445 L HN 0.340 nan 8.230 nan 0.000 0.435 446 E N -0.348 119.869 120.200 0.028 0.000 2.150 446 E HA -0.092 4.258 4.350 -0.001 0.000 0.193 446 E C 0.995 177.597 176.600 0.004 0.000 0.985 446 E CA 0.821 57.229 56.400 0.013 0.000 0.814 446 E CB -0.014 29.693 29.700 0.012 0.000 0.752 446 E HN 0.597 nan 8.360 nan 0.000 0.466 447 G N 0.785 109.593 108.800 0.013 0.000 2.186 447 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.130 447 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.130 447 G C 0.468 175.352 174.900 -0.027 0.000 1.031 447 G CA 0.044 45.146 45.100 0.003 0.000 0.697 447 G HN 0.083 nan 8.290 nan 0.000 0.494 448 K N -0.891 119.488 120.400 -0.036 0.000 2.366 448 K HA 0.154 4.474 4.320 -0.001 0.000 0.198 448 K C -0.017 176.287 176.600 -0.494 0.000 1.044 448 K CA 0.756 56.894 56.287 -0.249 0.000 0.973 448 K CB 0.137 32.474 32.500 -0.272 0.000 0.767 448 K HN 0.550 nan 8.250 nan 0.000 0.475 449 Y N -0.148 120.165 120.300 0.021 0.000 2.490 449 Y HA 0.156 4.705 4.550 -0.001 0.000 0.346 449 Y C -0.669 175.285 175.900 0.090 0.000 1.023 449 Y CA -0.733 57.400 58.100 0.054 0.000 1.142 449 Y CB 0.778 39.284 38.460 0.076 0.000 1.126 449 Y HN -0.082 nan 8.280 nan 0.000 0.647 450 D N 0.120 120.595 120.400 0.123 0.000 2.463 450 D HA 0.054 4.694 4.640 -0.001 0.000 0.224 450 D C 0.699 177.045 176.300 0.077 0.000 1.174 450 D CA 0.263 54.315 54.000 0.086 0.000 0.829 450 D CB 0.191 41.008 40.800 0.028 0.000 0.993 450 D HN 0.481 nan 8.370 nan 0.000 0.497 451 N N -0.436 118.324 118.700 0.099 0.000 2.143 451 N HA 0.051 4.791 4.740 -0.001 0.000 0.222 451 N C -0.183 175.390 175.510 0.105 0.000 1.264 451 N CA -0.199 52.898 53.050 0.078 0.000 0.897 451 N CB 0.604 39.115 38.487 0.039 0.000 1.092 451 N HN -0.047 nan 8.380 nan 0.000 0.516 452 I N 3.351 124.022 120.570 0.168 0.000 2.452 452 I HA 0.217 4.387 4.170 -0.001 0.000 0.287 452 I C -1.878 174.373 176.117 0.223 0.000 1.079 452 I CA -1.928 59.454 61.300 0.137 0.000 1.387 452 I CB 0.125 38.160 38.000 0.057 0.000 1.404 452 I HN -0.042 nan 8.210 nan 0.000 0.522 453 P HA 0.067 nan 4.420 nan 0.000 0.267 453 P C 0.506 177.999 177.300 0.322 0.000 1.200 453 P CA -0.106 63.102 63.100 0.180 0.000 0.772 453 P CB 0.930 32.696 31.700 0.111 0.000 0.855 454 E N 0.439 120.835 120.200 0.327 0.000 2.265 454 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 454 E C 1.425 178.306 176.600 0.467 0.000 0.996 454 E CA 0.971 57.620 56.400 0.415 0.000 0.832 454 E CB -0.253 29.538 29.700 0.152 0.000 0.756 454 E HN 0.597 nan 8.360 nan 0.000 0.491 455 H N -0.118 119.085 119.070 0.222 0.000 2.529 455 H HA 0.121 4.677 4.556 -0.001 0.000 0.277 455 H C 1.695 177.119 175.328 0.159 0.000 0.999 455 H CA 0.975 57.136 56.048 0.188 0.000 1.256 455 H CB 0.157 29.986 29.762 0.111 0.000 1.402 455 H HN 0.123 nan 8.280 nan 0.000 0.566 456 A N -0.597 122.237 122.820 0.023 0.000 2.172 456 A HA -0.046 4.273 4.320 -0.001 0.000 0.216 456 A C 1.330 178.690 177.584 -0.374 0.000 1.154 456 A CA 0.853 52.750 52.037 -0.234 0.000 0.701 456 A CB -0.782 17.997 19.000 -0.370 0.000 0.789 456 A HN 0.450 nan 8.150 nan 0.000 0.465 457 F N -2.692 117.224 119.950 -0.057 0.000 2.582 457 F HA 0.193 4.719 4.527 -0.000 0.000 0.290 457 F C 0.882 176.732 175.800 0.084 0.000 1.115 457 F CA -0.244 57.749 58.000 -0.012 0.000 1.445 457 F CB -0.214 38.777 39.000 -0.015 0.000 1.126 457 F HN 0.272 nan 8.300 nan 0.000 0.574 458 Y N 1.453 121.773 120.300 0.032 0.000 2.359 458 Y HA 0.221 4.771 4.550 -0.001 0.000 0.330 458 Y C 0.996 176.833 175.900 -0.105 0.000 1.143 458 Y CA -1.192 56.877 58.100 -0.051 0.000 1.318 458 Y CB 0.359 38.731 38.460 -0.145 0.000 1.234 458 Y HN 0.107 nan 8.280 nan 0.000 0.522 459 M N 4.117 123.330 119.600 -0.645 0.000 2.856 459 M HA -0.197 4.282 4.480 -0.001 0.000 0.189 459 M C -0.648 175.484 176.300 -0.279 0.000 0.612 459 M CA 1.106 56.062 55.300 -0.573 0.000 0.673 459 M CB -2.613 29.561 32.600 -0.711 0.000 2.440 459 M HN 0.437 nan 8.290 nan 0.000 0.437 460 V N -2.804 117.017 119.914 -0.155 0.000 2.975 460 V HA 0.997 5.116 4.120 -0.001 0.000 0.318 460 V C 1.054 177.119 176.094 -0.047 0.000 1.077 460 V CA -0.044 62.209 62.300 -0.079 0.000 1.000 460 V CB 1.415 33.213 31.823 -0.042 0.000 1.066 460 V HN 0.289 nan 8.190 nan 0.000 0.452 461 G N 0.997 109.775 108.800 -0.036 0.000 3.022 461 G HA2 0.495 4.455 3.960 -0.001 0.000 0.157 461 G HA3 0.495 4.455 3.960 -0.001 0.000 0.157 461 G C 0.607 175.519 174.900 0.020 0.000 1.691 461 G CA -0.062 45.010 45.100 -0.047 0.000 1.079 461 G HN 1.309 nan 8.290 nan 0.000 0.549 462 G N -0.797 108.018 108.800 0.025 0.000 2.608 462 G HA2 0.235 4.195 3.960 -0.001 0.000 0.212 462 G HA3 0.235 4.195 3.960 -0.001 0.000 0.212 462 G C 1.108 176.165 174.900 0.261 0.000 1.572 462 G CA 0.402 45.555 45.100 0.088 0.000 1.064 462 G HN 0.400 nan 8.290 nan 0.000 0.556 463 I N -0.291 120.380 120.570 0.168 0.000 2.406 463 I HA 0.048 4.217 4.170 -0.001 0.000 0.249 463 I C 2.282 178.345 176.117 -0.091 0.000 1.122 463 I CA 1.114 62.433 61.300 0.031 0.000 1.431 463 I CB -0.210 37.802 38.000 0.020 0.000 1.087 463 I HN 0.494 nan 8.210 nan 0.000 0.424 464 E N 0.116 120.295 120.200 -0.035 0.000 2.485 464 E HA -0.102 4.247 4.350 -0.001 0.000 0.194 464 E C 0.340 176.901 176.600 -0.065 0.000 1.098 464 E CA 0.233 56.603 56.400 -0.049 0.000 0.878 464 E CB 0.024 29.712 29.700 -0.020 0.000 0.939 464 E HN 0.508 nan 8.360 nan 0.000 0.503 465 D N -1.217 119.137 120.400 -0.076 0.000 2.441 465 D HA -0.000 4.639 4.640 -0.001 0.000 0.210 465 D C 1.476 177.684 176.300 -0.153 0.000 1.102 465 D CA 0.164 54.113 54.000 -0.084 0.000 0.840 465 D CB 0.882 41.654 40.800 -0.048 0.000 0.990 465 D HN -0.028 nan 8.370 nan 0.000 0.505 466 V N -0.065 119.695 119.914 -0.257 0.000 2.599 466 V HA -0.061 4.059 4.120 -0.001 0.000 0.245 466 V C 2.356 178.220 176.094 -0.383 0.000 1.046 466 V CA 0.653 62.682 62.300 -0.452 0.000 1.065 466 V CB -0.165 31.173 31.823 -0.808 0.000 0.703 466 V HN 0.032 nan 8.190 nan 0.000 0.464 467 V N 0.928 120.667 119.914 -0.292 0.000 2.427 467 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 467 V C 2.772 178.806 176.094 -0.099 0.000 1.051 467 V CA 1.949 64.162 62.300 -0.146 0.000 1.048 467 V CB -1.154 30.638 31.823 -0.052 0.000 0.666 467 V HN 0.516 nan 8.190 nan 0.000 0.456 468 A N 0.477 123.238 122.820 -0.098 0.000 1.873 468 A HA -0.169 4.151 4.320 -0.001 0.000 0.215 468 A C 2.471 180.014 177.584 -0.068 0.000 1.186 468 A CA 2.499 54.496 52.037 -0.067 0.000 0.616 468 A CB -0.676 18.290 19.000 -0.058 0.000 0.823 468 A HN 0.519 nan 8.150 nan 0.000 0.442 469 K N -0.557 119.785 120.400 -0.097 0.000 2.103 469 K HA 0.303 4.623 4.320 -0.001 0.000 0.204 469 K C 2.344 178.902 176.600 -0.070 0.000 1.052 469 K CA 1.703 57.942 56.287 -0.081 0.000 0.945 469 K CB -1.298 31.139 32.500 -0.105 0.000 0.722 469 K HN 0.857 nan 8.250 nan 0.000 0.443 470 A N 0.867 123.622 122.820 -0.107 0.000 1.969 470 A HA 0.132 4.451 4.320 -0.001 0.000 0.218 470 A C 2.369 179.931 177.584 -0.037 0.000 1.169 470 A CA 1.933 53.923 52.037 -0.079 0.000 0.635 470 A CB -0.627 18.301 19.000 -0.120 0.000 0.810 470 A HN 0.719 nan 8.150 nan 0.000 0.445 471 E N -0.974 119.204 120.200 -0.036 0.000 2.482 471 E HA 0.180 4.530 4.350 -0.001 0.000 0.196 471 E C 1.548 178.141 176.600 -0.013 0.000 1.047 471 E CA 1.462 57.851 56.400 -0.018 0.000 0.869 471 E CB -0.953 28.737 29.700 -0.016 0.000 0.836 471 E HN 0.809 nan 8.360 nan 0.000 0.520 472 K N -0.215 120.176 120.400 -0.016 0.000 2.387 472 K HA 0.638 4.957 4.320 -0.001 0.000 0.203 472 K C 1.233 177.836 176.600 0.005 0.000 1.030 472 K CA 0.127 56.410 56.287 -0.007 0.000 1.099 472 K CB -0.136 32.357 32.500 -0.011 0.000 0.863 472 K HN 0.336 nan 8.250 nan 0.000 0.529 473 L N -0.320 120.908 121.223 0.008 0.000 3.017 473 L HA 0.433 4.773 4.340 -0.001 0.000 0.255 473 L C 1.267 178.148 176.870 0.018 0.000 1.247 473 L CA 0.452 55.307 54.840 0.024 0.000 1.038 473 L CB 1.255 43.342 42.059 0.046 0.000 1.380 473 L HN 0.352 nan 8.230 nan 0.000 0.548 474 A N -1.323 121.503 122.820 0.010 0.000 2.644 474 A HA 0.615 4.935 4.320 -0.001 0.000 0.193 474 A C 0.778 178.365 177.584 0.005 0.000 1.464 474 A CA 0.465 52.507 52.037 0.008 0.000 1.095 474 A CB 0.235 19.240 19.000 0.008 0.000 1.405 474 A HN 0.196 nan 8.150 nan 0.000 0.558 475 A N 0.000 122.822 122.820 0.004 0.000 2.254 475 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 475 A CA 0.000 52.038 52.037 0.002 0.000 0.836 475 A CB 0.000 19.000 19.000 0.000 0.000 0.831 475 A HN 0.000 nan 8.150 nan 0.000 0.486