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 2e1v_1_A DATA FIRST_RESID 6 DATA SEQUENCE ILTVLEQSQV SPPPDTLGDK SLQLTFFDFF WLRSPPINNL FFYELPITRS DATA SEQUENCE QFTETVVPNI KHSLSITLKH FYPFVGKLVV YPAPTKKPEI CYVEGDSVAV DATA SEQUENCE TFAECNLDLN ELTGNHPRNc DKFYDLVPIL GESTRLSDCI KIPLFSVQVT DATA SEQUENCE LFPNQGIAIG ITNHHCLGDA STRFCFLKAW TSIARSGNND ESFLANGTRP DATA SEQUENCE LYDRIIKYPX LDEAYLKRAK VESFNEDYVT QSLAGPSDKL RATFILTRAV DATA SEQUENCE INQLKDRVLA QLPTLEYVSS FTVACAYIWS CIAKSRNDKL QLFGFPIDRR DATA SEQUENCE ARXKPPIPTA YFGNCVGGCA AIAKTNLLIG KEGFITAAKL IGENLHKTLT DATA SEQUENCE DYKDGVLKDX XXXXNDLVSE GXPTTXTWVS GTPKLRFYDX DFGWGKPKKL DATA SEQUENCE ETVSIDHNGA ISINSCKESN EDLEIGVcIS ATQXEDFVHI FDDGL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.055 176.117 -0.104 0.000 1.063 6 I CA 0.000 61.257 61.300 -0.072 0.000 1.566 6 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 7 L N 2.247 123.420 121.223 -0.084 0.000 2.410 7 L HA 0.802 5.142 4.340 0.000 0.000 0.270 7 L C -1.068 175.760 176.870 -0.069 0.000 0.983 7 L CA 0.125 54.906 54.840 -0.098 0.000 0.822 7 L CB 2.208 44.222 42.059 -0.074 0.000 1.285 7 L HN 0.064 nan 8.230 nan 0.000 0.409 8 T N 3.881 118.388 114.554 -0.079 0.000 2.812 8 T HA 0.455 4.806 4.350 0.000 0.000 0.282 8 T C -0.688 173.997 174.700 -0.024 0.000 0.990 8 T CA -0.375 61.697 62.100 -0.046 0.000 0.960 8 T CB 1.582 70.419 68.868 -0.051 0.000 0.948 8 T HN 0.290 nan 8.240 nan 0.000 0.438 9 V N 5.800 125.716 119.914 0.004 0.000 2.427 9 V HA 0.171 4.291 4.120 0.000 0.000 0.268 9 V C 1.236 177.366 176.094 0.060 0.000 1.046 9 V CA 0.016 62.339 62.300 0.037 0.000 0.970 9 V CB 0.375 32.220 31.823 0.037 0.000 1.001 9 V HN 0.845 nan 8.190 nan 0.000 0.476 10 L N 3.080 124.366 121.223 0.105 0.000 2.127 10 L HA 0.282 4.622 4.340 0.000 0.000 0.203 10 L C 1.017 177.968 176.870 0.135 0.000 1.080 10 L CA 0.976 55.888 54.840 0.121 0.000 0.768 10 L CB 0.176 42.339 42.059 0.173 0.000 0.924 10 L HN 0.682 nan 8.230 nan 0.000 0.444 11 E N -0.313 120.011 120.200 0.207 0.000 2.335 11 E HA 0.182 4.532 4.350 0.000 0.000 0.280 11 E C -1.313 175.426 176.600 0.232 0.000 0.918 11 E CA -0.571 55.953 56.400 0.207 0.000 0.765 11 E CB 1.443 31.271 29.700 0.213 0.000 1.218 11 E HN -0.064 nan 8.360 nan 0.000 0.425 12 Q N 2.345 122.235 119.800 0.150 0.000 2.431 12 Q HA 0.297 4.637 4.340 0.000 0.000 0.249 12 Q C -0.708 175.366 176.000 0.123 0.000 1.025 12 Q CA -0.349 55.522 55.803 0.114 0.000 0.835 12 Q CB 1.628 30.407 28.738 0.068 0.000 1.207 12 Q HN 0.599 nan 8.270 nan 0.000 0.490 13 S N 2.250 118.043 115.700 0.154 0.000 2.704 13 S HA 0.635 5.105 4.470 0.000 0.000 0.305 13 S C -0.327 174.335 174.600 0.104 0.000 1.107 13 S CA -0.805 57.490 58.200 0.157 0.000 0.993 13 S CB 2.225 65.590 63.200 0.275 0.000 1.110 13 S HN 0.338 nan 8.310 nan 0.000 0.534 14 Q N 0.961 120.818 119.800 0.096 0.000 2.321 14 Q HA 0.536 4.876 4.340 0.000 0.000 0.270 14 Q C -1.404 174.650 176.000 0.090 0.000 1.032 14 Q CA -0.604 55.246 55.803 0.079 0.000 0.784 14 Q CB 2.054 30.830 28.738 0.064 0.000 1.264 14 Q HN 0.616 nan 8.270 nan 0.000 0.448 15 V N 1.924 121.894 119.914 0.093 0.000 2.417 15 V HA 0.540 4.660 4.120 0.000 0.000 0.291 15 V C -0.134 176.016 176.094 0.092 0.000 1.024 15 V CA -0.319 62.037 62.300 0.094 0.000 0.861 15 V CB 1.792 33.676 31.823 0.102 0.000 0.985 15 V HN 0.700 nan 8.190 nan 0.000 0.436 16 S N 5.635 121.385 115.700 0.084 0.000 2.648 16 S HA 0.690 5.160 4.470 0.000 0.000 0.305 16 S C -2.685 171.951 174.600 0.061 0.000 1.094 16 S CA -1.269 56.988 58.200 0.096 0.000 0.983 16 S CB 2.111 65.376 63.200 0.108 0.000 1.101 16 S HN 0.536 nan 8.310 nan 0.000 0.514 17 P HA 0.230 nan 4.420 nan 0.000 0.270 17 P C -2.593 174.719 177.300 0.020 0.000 1.227 17 P CA -0.933 62.165 63.100 -0.004 0.000 0.788 17 P CB -0.698 30.964 31.700 -0.063 0.000 0.926 18 P HA 0.107 nan 4.420 nan 0.000 0.269 18 P C -2.233 175.077 177.300 0.017 0.000 1.215 18 P CA -0.966 62.145 63.100 0.018 0.000 0.780 18 P CB -1.188 30.526 31.700 0.023 0.000 0.898 19 P HA -0.077 nan 4.420 nan 0.000 0.267 19 P C -0.278 177.030 177.300 0.012 0.000 1.200 19 P CA 0.622 63.733 63.100 0.017 0.000 0.772 19 P CB 0.136 31.843 31.700 0.011 0.000 0.855 20 D N 0.465 120.873 120.400 0.013 0.000 2.689 20 D HA -0.129 4.511 4.640 0.000 0.000 0.237 20 D C 0.818 177.117 176.300 -0.002 0.000 1.148 20 D CA 1.583 55.587 54.000 0.006 0.000 0.656 20 D CB -1.688 39.114 40.800 0.004 0.000 1.050 20 D HN 0.631 nan 8.370 nan 0.000 0.426 21 T N -3.593 110.958 114.554 -0.006 0.000 3.057 21 T HA 0.334 4.684 4.350 0.000 0.000 0.254 21 T C 0.807 175.478 174.700 -0.048 0.000 0.965 21 T CA -0.174 61.907 62.100 -0.033 0.000 0.978 21 T CB 0.976 69.811 68.868 -0.056 0.000 1.169 21 T HN 0.173 nan 8.240 nan 0.000 0.489 22 L N 1.732 122.943 121.223 -0.020 0.000 2.381 22 L HA 0.753 5.093 4.340 0.000 0.000 0.274 22 L C 0.430 177.358 176.870 0.095 0.000 0.988 22 L CA -1.136 53.694 54.840 -0.016 0.000 0.824 22 L CB 2.130 44.122 42.059 -0.112 0.000 1.263 22 L HN 0.424 nan 8.230 nan 0.000 0.410 23 G N 1.087 109.913 108.800 0.043 0.000 2.537 23 G HA2 0.267 4.227 3.960 0.000 0.000 0.297 23 G HA3 0.267 4.227 3.960 0.000 0.000 0.297 23 G C -0.789 174.170 174.900 0.097 0.000 1.310 23 G CA -0.544 44.585 45.100 0.048 0.000 1.027 23 G HN 0.529 nan 8.290 nan 0.000 0.505 24 D N 0.355 120.754 120.400 -0.001 0.000 2.533 24 D HA 0.267 4.908 4.640 0.000 0.000 0.236 24 D C 0.235 176.513 176.300 -0.037 0.000 1.137 24 D CA 1.016 54.994 54.000 -0.037 0.000 0.867 24 D CB 0.654 41.408 40.800 -0.076 0.000 1.170 24 D HN 0.136 nan 8.370 nan 0.000 0.474 25 K N 1.029 121.423 120.400 -0.009 0.000 2.523 25 K HA 0.458 4.778 4.320 0.000 0.000 0.257 25 K C -1.047 175.540 176.600 -0.020 0.000 0.932 25 K CA -0.733 55.428 56.287 -0.211 0.000 0.812 25 K CB 2.156 34.178 32.500 -0.796 0.000 1.326 25 K HN 0.247 nan 8.250 nan 0.000 0.433 26 S N 1.306 117.003 115.700 -0.005 0.000 2.607 26 S HA 0.619 5.089 4.470 0.000 0.000 0.303 26 S C -1.464 173.254 174.600 0.197 0.000 1.086 26 S CA -0.735 57.543 58.200 0.130 0.000 0.995 26 S CB 1.447 64.695 63.200 0.080 0.000 1.084 26 S HN 0.442 nan 8.310 nan 0.000 0.507 27 L N 2.613 123.942 121.223 0.176 0.000 2.406 27 L HA 0.500 4.840 4.340 0.000 0.000 0.272 27 L C -1.009 175.920 176.870 0.099 0.000 0.980 27 L CA -0.339 54.571 54.840 0.117 0.000 0.831 27 L CB 1.658 43.712 42.059 -0.008 0.000 1.253 27 L HN 0.458 nan 8.230 nan 0.000 0.406 28 Q N 4.096 123.959 119.800 0.105 0.000 2.299 28 Q HA 0.511 4.851 4.340 0.000 0.000 0.246 28 Q C -0.833 175.214 176.000 0.078 0.000 0.935 28 Q CA -0.084 55.788 55.803 0.114 0.000 0.887 28 Q CB 1.739 30.550 28.738 0.122 0.000 1.223 28 Q HN 0.644 nan 8.270 nan 0.000 0.439 29 L N 0.477 121.722 121.223 0.036 0.000 2.332 29 L HA 0.615 4.956 4.340 0.000 0.000 0.269 29 L C 0.695 177.352 176.870 -0.355 0.000 1.016 29 L CA -0.801 53.910 54.840 -0.216 0.000 0.809 29 L CB 1.796 43.597 42.059 -0.431 0.000 1.280 29 L HN 0.709 nan 8.230 nan 0.000 0.447 30 T N -3.074 111.189 114.554 -0.485 0.000 2.927 30 T HA 0.343 4.694 4.350 0.000 0.000 0.286 30 T C 0.916 175.299 174.700 -0.529 0.000 1.040 30 T CA -0.597 61.316 62.100 -0.312 0.000 1.010 30 T CB 1.002 69.786 68.868 -0.141 0.000 1.177 30 T HN 0.490 nan 8.240 nan 0.000 0.546 31 F N -0.252 119.609 119.950 -0.148 0.000 2.192 31 F HA 0.030 4.557 4.527 0.000 0.000 0.301 31 F C 1.590 177.205 175.800 -0.310 0.000 1.079 31 F CA 0.735 58.602 58.000 -0.223 0.000 1.303 31 F CB -1.269 37.311 39.000 -0.700 0.000 1.024 31 F HN 0.407 nan 8.300 nan 0.000 0.494 32 F N 1.738 121.076 119.950 -1.020 0.000 2.171 32 F HA -0.156 4.371 4.527 0.000 0.000 0.300 32 F C 2.267 178.015 175.800 -0.087 0.000 1.090 32 F CA 1.620 59.286 58.000 -0.557 0.000 1.293 32 F CB -0.799 37.872 39.000 -0.549 0.000 1.013 32 F HN 0.084 nan 8.300 nan 0.000 0.486 33 D N -0.745 119.669 120.400 0.023 0.000 2.137 33 D HA -0.114 4.527 4.640 0.000 0.000 0.202 33 D C 2.183 178.592 176.300 0.181 0.000 0.970 33 D CA 1.004 55.068 54.000 0.107 0.000 0.837 33 D CB -0.519 40.203 40.800 -0.131 0.000 0.981 33 D HN 0.197 nan 8.370 nan 0.000 0.475 34 F N 0.868 120.943 119.950 0.208 0.000 2.269 34 F HA -0.062 4.466 4.527 0.000 0.000 0.301 34 F C 2.156 178.072 175.800 0.192 0.000 1.082 34 F CA -0.050 58.058 58.000 0.180 0.000 1.360 34 F CB -1.122 37.983 39.000 0.174 0.000 1.041 34 F HN -0.094 nan 8.300 nan 0.000 0.512 35 F N -0.619 119.455 119.950 0.206 0.000 2.147 35 F HA -0.259 4.268 4.527 0.001 0.000 0.301 35 F C 1.360 176.974 175.800 -0.311 0.000 1.084 35 F CA 1.650 59.594 58.000 -0.094 0.000 1.268 35 F CB -0.457 38.337 39.000 -0.345 0.000 1.009 35 F HN -0.051 nan 8.300 nan 0.000 0.486 36 W N -0.555 120.906 121.300 0.268 0.000 3.330 36 W HA 0.188 4.848 4.660 0.000 0.000 0.348 36 W C 1.595 178.239 176.519 0.208 0.000 1.205 36 W CA -0.573 56.859 57.345 0.145 0.000 1.841 36 W CB -0.405 29.092 29.460 0.062 0.000 1.084 36 W HN -0.025 nan 8.180 nan 0.000 0.665 37 L N 1.327 122.742 121.223 0.320 0.000 2.051 37 L HA -0.201 4.139 4.340 0.000 0.000 0.214 37 L C 1.813 178.945 176.870 0.437 0.000 1.076 37 L CA 2.036 57.035 54.840 0.264 0.000 0.758 37 L CB -0.172 41.931 42.059 0.075 0.000 0.890 37 L HN -0.017 nan 8.230 nan 0.000 0.433 38 R N -0.897 119.813 120.500 0.349 0.000 2.552 38 R HA 0.197 4.537 4.340 0.000 0.000 0.314 38 R C 0.377 176.815 176.300 0.231 0.000 1.041 38 R CA 0.284 56.607 56.100 0.372 0.000 1.076 38 R CB -0.003 30.439 30.300 0.237 0.000 1.290 38 R HN 0.439 nan 8.270 nan 0.000 0.563 39 S N 1.037 116.874 115.700 0.229 0.000 2.592 39 S HA 0.368 4.838 4.470 0.000 0.000 0.271 39 S C -1.968 172.625 174.600 -0.012 0.000 1.326 39 S CA -1.322 56.952 58.200 0.123 0.000 1.024 39 S CB 0.960 64.322 63.200 0.270 0.000 0.921 39 S HN -0.025 nan 8.310 nan 0.000 0.527 40 P HA 0.405 nan 4.420 nan 0.000 0.274 40 P C -2.738 174.466 177.300 -0.160 0.000 1.246 40 P CA -1.623 61.390 63.100 -0.146 0.000 0.795 40 P CB -1.016 30.461 31.700 -0.371 0.000 1.006 41 P HA 0.188 nan 4.420 nan 0.000 0.269 41 P C -0.214 177.022 177.300 -0.107 0.000 1.215 41 P CA 0.324 63.362 63.100 -0.103 0.000 0.780 41 P CB 0.244 31.923 31.700 -0.036 0.000 0.898 42 I N 2.775 123.279 120.570 -0.110 0.000 2.353 42 I HA 0.228 4.398 4.170 0.000 0.000 0.293 42 I C 0.305 176.380 176.117 -0.069 0.000 0.992 42 I CA -0.276 60.957 61.300 -0.112 0.000 1.268 42 I CB 0.689 38.583 38.000 -0.177 0.000 1.387 42 I HN 0.203 nan 8.210 nan 0.000 0.478 43 N N 6.421 125.087 118.700 -0.057 0.000 2.399 43 N HA 0.403 5.143 4.740 0.000 0.000 0.280 43 N C -1.261 174.221 175.510 -0.048 0.000 1.008 43 N CA -0.659 52.374 53.050 -0.028 0.000 0.894 43 N CB 1.868 40.355 38.487 0.000 0.000 1.273 43 N HN 0.545 nan 8.380 nan 0.000 0.486 44 N N 1.802 120.479 118.700 -0.038 0.000 2.240 44 N HA 0.526 5.266 4.740 0.000 0.000 0.302 44 N C -0.939 174.522 175.510 -0.080 0.000 1.106 44 N CA -0.393 52.588 53.050 -0.116 0.000 0.778 44 N CB 2.557 40.940 38.487 -0.173 0.000 1.431 44 N HN 0.304 nan 8.380 nan 0.000 0.479 45 L N 1.641 122.728 121.223 -0.226 0.000 2.362 45 L HA 0.572 4.912 4.340 0.000 0.000 0.271 45 L C -1.130 175.456 176.870 -0.475 0.000 1.002 45 L CA -0.730 53.961 54.840 -0.249 0.000 0.818 45 L CB 1.448 43.328 42.059 -0.297 0.000 1.298 45 L HN 0.419 nan 8.230 nan 0.000 0.420 46 F N 2.232 122.026 119.950 -0.259 0.000 2.460 46 F HA 0.466 4.993 4.527 0.001 0.000 0.341 46 F C -0.425 175.150 175.800 -0.374 0.000 1.130 46 F CA -0.426 57.429 58.000 -0.241 0.000 0.962 46 F CB 1.277 40.278 39.000 0.001 0.000 1.171 46 F HN 0.127 nan 8.300 nan 0.000 0.436 47 F N 2.867 122.734 119.950 -0.139 0.000 2.420 47 F HA 0.515 5.042 4.527 0.000 0.000 0.342 47 F C -0.701 174.923 175.800 -0.293 0.000 1.113 47 F CA -1.011 56.919 58.000 -0.116 0.000 1.059 47 F CB 1.033 39.970 39.000 -0.105 0.000 1.128 47 F HN 0.285 nan 8.300 nan 0.000 0.475 48 Y N 0.902 121.389 120.300 0.311 0.000 2.409 48 Y HA 0.384 4.934 4.550 0.000 0.000 0.343 48 Y C -0.288 175.699 175.900 0.145 0.000 0.973 48 Y CA -1.150 57.111 58.100 0.268 0.000 1.064 48 Y CB 1.557 40.240 38.460 0.372 0.000 1.207 48 Y HN 0.491 nan 8.280 nan 0.000 0.452 49 E N 4.980 125.338 120.200 0.264 0.000 2.200 49 E HA 0.651 5.001 4.350 0.000 0.000 0.283 49 E C -1.261 175.427 176.600 0.147 0.000 1.015 49 E CA -0.626 55.860 56.400 0.144 0.000 0.819 49 E CB 1.255 31.013 29.700 0.096 0.000 1.081 49 E HN 0.558 nan 8.360 nan 0.000 0.397 50 L N 0.389 121.659 121.223 0.078 0.000 2.643 50 L HA 0.462 4.803 4.340 0.000 0.000 0.256 50 L C -2.816 174.063 176.870 0.014 0.000 0.931 50 L CA -2.124 52.745 54.840 0.048 0.000 0.895 50 L CB 1.976 44.045 42.059 0.017 0.000 1.430 50 L HN 0.173 nan 8.230 nan 0.000 0.419 51 P HA 0.200 nan 4.420 nan 0.000 0.226 51 P C -0.376 176.927 177.300 0.004 0.000 1.783 51 P CA 0.265 63.373 63.100 0.014 0.000 0.980 51 P CB 0.046 31.759 31.700 0.021 0.000 1.967 52 I N 1.864 122.426 120.570 -0.013 0.000 2.342 52 I HA 0.219 4.390 4.170 0.000 0.000 0.291 52 I C 0.569 176.685 176.117 -0.001 0.000 1.010 52 I CA -0.096 61.194 61.300 -0.016 0.000 1.308 52 I CB 1.172 39.136 38.000 -0.059 0.000 1.400 52 I HN 0.053 nan 8.210 nan 0.000 0.488 53 T N 3.682 118.246 114.554 0.017 0.000 2.874 53 T HA 0.390 4.741 4.350 0.000 0.000 0.281 53 T C 1.267 175.989 174.700 0.037 0.000 0.994 53 T CA -0.422 61.687 62.100 0.016 0.000 1.015 53 T CB 1.024 69.903 68.868 0.019 0.000 1.028 53 T HN 0.690 nan 8.240 nan 0.000 0.523 54 R N 0.705 121.214 120.500 0.014 0.000 2.083 54 R HA -0.094 4.246 4.340 0.000 0.000 0.237 54 R C 2.867 179.222 176.300 0.093 0.000 1.137 54 R CA 1.780 57.902 56.100 0.036 0.000 0.951 54 R CB -0.764 29.536 30.300 0.000 0.000 0.851 54 R HN 0.658 nan 8.270 nan 0.000 0.434 55 S N 0.689 116.422 115.700 0.055 0.000 2.368 55 S HA -0.192 4.278 4.470 0.000 0.000 0.225 55 S C 1.893 176.523 174.600 0.052 0.000 1.030 55 S CA 1.304 59.531 58.200 0.045 0.000 0.999 55 S CB -0.165 63.050 63.200 0.025 0.000 0.844 55 S HN 0.242 nan 8.310 nan 0.000 0.459 56 Q N 0.580 120.415 119.800 0.059 0.000 2.119 56 Q HA -0.005 4.335 4.340 0.000 0.000 0.201 56 Q C 1.718 177.756 176.000 0.064 0.000 0.972 56 Q CA 1.287 57.120 55.803 0.050 0.000 0.847 56 Q CB -0.551 28.213 28.738 0.044 0.000 0.903 56 Q HN 0.508 nan 8.270 nan 0.000 0.433 57 F N 0.165 120.082 119.950 -0.054 0.000 2.095 57 F HA -0.248 4.280 4.527 0.001 0.000 0.298 57 F C 1.965 177.721 175.800 -0.073 0.000 1.104 57 F CA 2.151 60.111 58.000 -0.067 0.000 1.232 57 F CB -0.649 38.313 39.000 -0.063 0.000 0.987 57 F HN 0.062 nan 8.300 nan 0.000 0.475 58 T N 0.047 114.620 114.554 0.031 0.000 2.746 58 T HA -0.151 4.200 4.350 0.000 0.000 0.267 58 T C 1.704 176.323 174.700 -0.134 0.000 1.039 58 T CA 1.562 63.607 62.100 -0.091 0.000 1.142 58 T CB -0.207 68.663 68.868 0.004 0.000 0.866 58 T HN 0.191 nan 8.240 nan 0.000 0.444 59 E N 0.868 121.027 120.200 -0.068 0.000 2.072 59 E HA -0.045 4.305 4.350 0.000 0.000 0.190 59 E C 2.520 179.083 176.600 -0.062 0.000 0.982 59 E CA 1.706 58.075 56.400 -0.052 0.000 0.803 59 E CB -0.535 29.155 29.700 -0.017 0.000 0.755 59 E HN 0.751 nan 8.360 nan 0.000 0.453 60 T N -2.976 111.538 114.554 -0.067 0.000 3.075 60 T HA 0.138 4.489 4.350 0.000 0.000 0.251 60 T C 2.097 176.759 174.700 -0.062 0.000 0.979 60 T CA 0.373 62.452 62.100 -0.035 0.000 1.033 60 T CB -0.532 68.350 68.868 0.023 0.000 1.104 60 T HN -0.070 nan 8.240 nan 0.000 0.473 61 V N 2.366 122.195 119.914 -0.142 0.000 2.261 61 V HA -0.151 3.970 4.120 0.000 0.000 0.246 61 V C 2.865 178.791 176.094 -0.280 0.000 1.047 61 V CA 1.749 63.948 62.300 -0.167 0.000 1.015 61 V CB -0.909 30.699 31.823 -0.357 0.000 0.642 61 V HN 0.360 nan 8.190 nan 0.000 0.446 62 V N 0.580 120.127 119.914 -0.613 0.000 2.231 62 V HA -0.196 3.925 4.120 0.000 0.000 0.248 62 V C 0.202 176.077 176.094 -0.364 0.000 1.054 62 V CA 2.826 64.650 62.300 -0.793 0.000 1.015 62 V CB -2.086 29.122 31.823 -1.025 0.000 0.638 62 V HN 0.521 nan 8.190 nan 0.000 0.444 63 P HA -0.082 nan 4.420 nan 0.000 0.217 63 P C 1.235 178.575 177.300 0.066 0.000 1.150 63 P CA 1.313 64.374 63.100 -0.065 0.000 0.832 63 P CB -0.148 31.523 31.700 -0.049 0.000 0.787 64 N N -0.632 118.111 118.700 0.071 0.000 2.142 64 N HA -0.093 4.647 4.740 0.000 0.000 0.186 64 N C 1.706 177.348 175.510 0.220 0.000 1.023 64 N CA 0.922 54.057 53.050 0.142 0.000 0.852 64 N CB -0.810 37.746 38.487 0.115 0.000 0.998 64 N HN 0.052 nan 8.380 nan 0.000 0.424 65 I N 1.673 122.390 120.570 0.245 0.000 2.127 65 I HA -0.246 3.924 4.170 0.000 0.000 0.241 65 I C 1.930 178.309 176.117 0.438 0.000 1.075 65 I CA 1.308 62.854 61.300 0.409 0.000 1.334 65 I CB -0.809 37.497 38.000 0.510 0.000 1.040 65 I HN 0.176 nan 8.210 nan 0.000 0.405 66 K N -0.652 119.956 120.400 0.347 0.000 2.009 66 K HA -0.241 4.079 4.320 0.000 0.000 0.210 66 K C 2.308 179.054 176.600 0.242 0.000 1.049 66 K CA 1.431 57.881 56.287 0.271 0.000 0.929 66 K CB -0.370 32.239 32.500 0.182 0.000 0.714 66 K HN 0.255 nan 8.250 nan 0.000 0.440 67 H N 1.052 120.192 119.070 0.117 0.000 2.293 67 H HA -0.076 4.480 4.556 0.000 0.000 0.300 67 H C 2.141 177.526 175.328 0.095 0.000 1.082 67 H CA 2.022 58.119 56.048 0.082 0.000 1.308 67 H CB -0.343 29.457 29.762 0.064 0.000 1.375 67 H HN 0.221 nan 8.280 nan 0.000 0.495 68 S N 0.016 115.868 115.700 0.252 0.000 2.383 68 S HA -0.120 4.351 4.470 0.000 0.000 0.227 68 S C 2.312 176.996 174.600 0.139 0.000 1.026 68 S CA 1.163 59.487 58.200 0.207 0.000 0.981 68 S CB -0.737 62.662 63.200 0.332 0.000 0.818 68 S HN 0.302 nan 8.310 nan 0.000 0.472 69 L N 2.103 123.387 121.223 0.101 0.000 2.027 69 L HA 0.052 4.393 4.340 0.000 0.000 0.206 69 L C 2.666 179.418 176.870 -0.197 0.000 1.074 69 L CA 2.070 56.654 54.840 -0.428 0.000 0.745 69 L CB -1.412 40.431 42.059 -0.360 0.000 0.898 69 L HN 0.443 nan 8.230 nan 0.000 0.433 70 S N -0.416 115.279 115.700 -0.007 0.000 2.359 70 S HA -0.245 4.225 4.470 0.000 0.000 0.223 70 S C 2.069 176.665 174.600 -0.006 0.000 1.039 70 S CA 2.126 60.341 58.200 0.025 0.000 1.042 70 S CB -0.515 62.743 63.200 0.096 0.000 0.915 70 S HN 0.500 nan 8.310 nan 0.000 0.439 71 I N 0.896 121.480 120.570 0.023 0.000 2.226 71 I HA -0.153 4.017 4.170 0.000 0.000 0.245 71 I C 2.583 178.676 176.117 -0.041 0.000 1.100 71 I CA 1.533 62.832 61.300 -0.002 0.000 1.374 71 I CB -0.808 37.204 38.000 0.020 0.000 1.057 71 I HN 0.335 nan 8.210 nan 0.000 0.413 72 T N 1.414 115.910 114.554 -0.096 0.000 2.720 72 T HA -0.138 4.212 4.350 0.000 0.000 0.268 72 T C 1.936 176.643 174.700 0.011 0.000 1.037 72 T CA 1.234 63.253 62.100 -0.135 0.000 1.144 72 T CB -0.348 68.208 68.868 -0.519 0.000 0.864 72 T HN 0.263 nan 8.240 nan 0.000 0.444 73 L N 1.254 122.445 121.223 -0.053 0.000 2.131 73 L HA -0.121 4.219 4.340 0.000 0.000 0.210 73 L C 2.655 179.488 176.870 -0.062 0.000 1.092 73 L CA 1.318 56.156 54.840 -0.004 0.000 0.759 73 L CB -0.580 41.458 42.059 -0.035 0.000 0.903 73 L HN 0.415 nan 8.230 nan 0.000 0.435 74 K N -0.956 119.343 120.400 -0.168 0.000 2.362 74 K HA -0.169 4.151 4.320 0.000 0.000 0.200 74 K C 1.563 177.973 176.600 -0.316 0.000 1.046 74 K CA 1.276 57.391 56.287 -0.287 0.000 0.952 74 K CB -0.147 32.146 32.500 -0.346 0.000 0.753 74 K HN 0.425 nan 8.250 nan 0.000 0.466 75 H N -0.956 118.140 119.070 0.043 0.000 2.595 75 H HA 0.139 4.696 4.556 0.000 0.000 0.265 75 H C -0.156 175.060 175.328 -0.186 0.000 0.953 75 H CA 0.294 56.332 56.048 -0.017 0.000 1.197 75 H CB 0.319 30.087 29.762 0.010 0.000 1.438 75 H HN 0.148 nan 8.280 nan 0.000 0.531 76 F N 1.677 121.700 119.950 0.121 0.000 2.542 76 F HA 0.093 4.620 4.527 0.000 0.000 0.323 76 F C 1.103 176.875 175.800 -0.047 0.000 1.411 76 F CA -1.052 57.005 58.000 0.095 0.000 1.124 76 F CB -0.159 38.870 39.000 0.048 0.000 1.331 76 F HN 0.019 nan 8.300 nan 0.000 0.560 77 Y N 0.284 120.500 120.300 -0.139 0.000 2.193 77 Y HA -0.085 4.466 4.550 0.000 0.000 0.285 77 Y C -1.290 174.501 175.900 -0.182 0.000 1.166 77 Y CA 1.017 58.927 58.100 -0.317 0.000 1.181 77 Y CB -2.163 36.006 38.460 -0.485 0.000 0.976 77 Y HN 0.128 nan 8.280 nan 0.000 0.520 78 P HA -0.121 nan 4.420 nan 0.000 0.220 78 P C 1.127 178.383 177.300 -0.074 0.000 1.148 78 P CA 1.399 64.263 63.100 -0.394 0.000 0.803 78 P CB -0.299 31.090 31.700 -0.518 0.000 0.782 79 F N -1.012 118.824 119.950 -0.190 0.000 2.269 79 F HA -0.093 4.435 4.527 0.001 0.000 0.301 79 F C 2.105 177.846 175.800 -0.099 0.000 1.082 79 F CA 1.146 58.961 58.000 -0.309 0.000 1.360 79 F CB -0.813 37.707 39.000 -0.800 0.000 1.041 79 F HN -0.180 nan 8.300 nan 0.000 0.512 80 V N -0.941 119.045 119.914 0.120 0.000 3.542 80 V HA 0.423 4.543 4.120 0.000 0.000 0.296 80 V C 1.046 177.294 176.094 0.258 0.000 1.364 80 V CA 0.373 62.779 62.300 0.178 0.000 1.118 80 V CB -0.714 31.188 31.823 0.131 0.000 0.972 80 V HN 0.142 nan 8.190 nan 0.000 0.430 81 G N 0.256 109.168 108.800 0.188 0.000 2.537 81 G HA2 0.493 4.454 3.960 0.000 0.000 0.297 81 G HA3 0.493 4.454 3.960 0.000 0.000 0.297 81 G C -0.797 174.156 174.900 0.088 0.000 1.310 81 G CA -0.706 44.513 45.100 0.198 0.000 1.027 81 G HN 0.412 nan 8.290 nan 0.000 0.505 82 K N -0.809 119.621 120.400 0.050 0.000 2.375 82 K HA 0.405 4.726 4.320 0.000 0.000 0.249 82 K C -1.264 175.304 176.600 -0.054 0.000 0.942 82 K CA -0.866 55.414 56.287 -0.010 0.000 0.806 82 K CB 2.614 35.103 32.500 -0.019 0.000 1.227 82 K HN 0.283 nan 8.250 nan 0.000 0.430 83 L N 2.474 123.628 121.223 -0.116 0.000 2.360 83 L HA 0.182 4.522 4.340 0.000 0.000 0.276 83 L C -1.057 175.701 176.870 -0.185 0.000 1.121 83 L CA 0.090 54.830 54.840 -0.167 0.000 0.845 83 L CB 0.819 42.699 42.059 -0.298 0.000 1.143 83 L HN 0.307 nan 8.230 nan 0.000 0.452 84 V N 6.311 126.113 119.914 -0.186 0.000 2.384 84 V HA 0.474 4.594 4.120 0.000 0.000 0.287 84 V C -0.308 175.518 176.094 -0.447 0.000 1.020 84 V CA -0.647 61.463 62.300 -0.317 0.000 0.850 84 V CB 1.602 33.246 31.823 -0.299 0.000 0.987 84 V HN 0.550 nan 8.190 nan 0.000 0.436 85 V N 5.689 125.313 119.914 -0.483 0.000 2.448 85 V HA 0.503 4.624 4.120 0.000 0.000 0.295 85 V C -0.912 174.937 176.094 -0.409 0.000 1.025 85 V CA -0.793 61.265 62.300 -0.403 0.000 0.859 85 V CB 1.460 33.056 31.823 -0.379 0.000 0.988 85 V HN 0.734 nan 8.190 nan 0.000 0.431 86 Y N 5.782 126.065 120.300 -0.027 0.000 2.387 86 Y HA 0.435 4.986 4.550 0.000 0.000 0.330 86 Y C -1.205 174.698 175.900 0.005 0.000 1.133 86 Y CA -2.313 55.785 58.100 -0.003 0.000 1.152 86 Y CB 1.160 39.614 38.460 -0.010 0.000 1.215 86 Y HN 0.416 nan 8.280 nan 0.000 0.466 87 P HA -0.023 nan 4.420 nan 0.000 0.225 87 P C 0.044 177.392 177.300 0.081 0.000 1.156 87 P CA 0.623 63.787 63.100 0.107 0.000 0.787 87 P CB 0.146 31.899 31.700 0.089 0.000 0.802 88 A N 2.397 125.268 122.820 0.084 0.000 2.454 88 A HA 0.307 4.627 4.320 0.000 0.000 0.260 88 A C -1.120 176.478 177.584 0.024 0.000 1.106 88 A CA -1.209 50.851 52.037 0.040 0.000 0.780 88 A CB -0.248 18.762 19.000 0.016 0.000 1.044 88 A HN 0.064 nan 8.150 nan 0.000 0.498 89 P HA -0.106 nan 4.420 nan 0.000 0.236 89 P C 1.123 178.407 177.300 -0.026 0.000 1.172 89 P CA 1.489 64.581 63.100 -0.013 0.000 0.759 89 P CB 0.223 31.916 31.700 -0.012 0.000 0.843 90 T N -1.395 113.145 114.554 -0.022 0.000 2.904 90 T HA 0.030 4.380 4.350 0.000 0.000 0.243 90 T C 0.895 175.572 174.700 -0.039 0.000 1.024 90 T CA 0.319 62.400 62.100 -0.031 0.000 1.158 90 T CB -0.366 68.483 68.868 -0.031 0.000 0.867 90 T HN -0.073 nan 8.240 nan 0.000 0.429 91 K N 2.537 122.906 120.400 -0.051 0.000 2.363 91 K HA 0.135 4.455 4.320 0.000 0.000 0.289 91 K C -0.426 176.189 176.600 0.026 0.000 1.063 91 K CA 0.001 56.238 56.287 -0.083 0.000 0.967 91 K CB 0.330 32.666 32.500 -0.273 0.000 0.987 91 K HN 0.292 nan 8.250 nan 0.000 0.473 92 K N 4.779 125.200 120.400 0.035 0.000 2.295 92 K HA 0.138 4.458 4.320 0.000 0.000 0.270 92 K C -2.312 174.413 176.600 0.209 0.000 1.011 92 K CA -1.683 54.627 56.287 0.040 0.000 0.953 92 K CB 0.480 33.033 32.500 0.089 0.000 0.956 92 K HN 0.378 nan 8.250 nan 0.000 0.477 93 P HA -0.065 nan 4.420 nan 0.000 0.268 93 P C -1.050 176.439 177.300 0.315 0.000 1.208 93 P CA 0.173 63.392 63.100 0.199 0.000 0.777 93 P CB 0.533 32.297 31.700 0.106 0.000 0.875 94 E N 0.976 121.291 120.200 0.191 0.000 2.449 94 E HA 0.560 4.911 4.350 0.000 0.000 0.278 94 E C -1.156 175.489 176.600 0.075 0.000 0.992 94 E CA -0.947 55.552 56.400 0.164 0.000 0.807 94 E CB 1.145 30.965 29.700 0.199 0.000 1.350 94 E HN 0.150 nan 8.360 nan 0.000 0.462 95 I N 1.249 121.859 120.570 0.067 0.000 2.315 95 I HA 0.290 4.460 4.170 0.000 0.000 0.291 95 I C -0.724 175.447 176.117 0.091 0.000 1.006 95 I CA -0.740 60.585 61.300 0.041 0.000 1.265 95 I CB 0.989 38.993 38.000 0.007 0.000 1.387 95 I HN 0.504 nan 8.210 nan 0.000 0.475 96 C N 6.078 125.427 119.300 0.083 0.000 2.379 96 C HA 0.405 4.865 4.460 0.000 0.000 0.323 96 C C -0.333 174.748 174.990 0.152 0.000 1.262 96 C CA -0.807 58.278 59.018 0.111 0.000 1.581 96 C CB 0.664 28.442 27.740 0.064 0.000 2.221 96 C HN 0.608 nan 8.230 nan 0.000 0.497 97 Y N 2.627 122.975 120.300 0.080 0.000 2.341 97 Y HA 0.729 5.279 4.550 0.000 0.000 0.337 97 Y C -0.699 175.210 175.900 0.015 0.000 1.014 97 Y CA -0.528 57.611 58.100 0.066 0.000 1.111 97 Y CB 0.910 39.451 38.460 0.134 0.000 1.194 97 Y HN 0.506 nan 8.280 nan 0.000 0.462 98 V N 5.933 125.370 119.914 -0.794 0.000 2.680 98 V HA 0.237 4.357 4.120 0.000 0.000 0.309 98 V C -0.611 174.932 176.094 -0.919 0.000 1.052 98 V CA -1.268 60.640 62.300 -0.654 0.000 0.908 98 V CB 1.875 33.526 31.823 -0.288 0.000 1.001 98 V HN 0.784 nan 8.190 nan 0.000 0.431 99 E N 2.535 122.392 120.200 -0.571 0.000 2.529 99 E HA 0.288 4.638 4.350 0.000 0.000 0.259 99 E C 1.151 177.630 176.600 -0.201 0.000 0.966 99 E CA 1.089 57.307 56.400 -0.302 0.000 0.937 99 E CB 0.348 29.983 29.700 -0.109 0.000 0.923 99 E HN 1.095 nan 8.360 nan 0.000 0.468 100 G N 3.388 112.131 108.800 -0.096 0.000 2.284 100 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 100 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 100 G C -0.018 174.873 174.900 -0.013 0.000 1.009 100 G CA -0.204 44.870 45.100 -0.042 0.000 0.625 100 G HN 0.563 nan 8.290 nan 0.000 0.501 101 D N 1.548 121.913 120.400 -0.058 0.000 2.423 101 D HA 0.525 5.165 4.640 0.000 0.000 0.238 101 D C 0.797 177.197 176.300 0.167 0.000 1.142 101 D CA 1.344 55.372 54.000 0.046 0.000 0.884 101 D CB 1.395 42.221 40.800 0.042 0.000 1.199 101 D HN 0.815 nan 8.370 nan 0.000 0.438 102 S N -0.588 115.193 115.700 0.136 0.000 2.607 102 S HA 0.597 5.067 4.470 0.000 0.000 0.273 102 S C -0.907 173.769 174.600 0.126 0.000 1.148 102 S CA -0.985 57.294 58.200 0.133 0.000 0.833 102 S CB 1.261 64.518 63.200 0.094 0.000 1.130 102 S HN 0.098 nan 8.310 nan 0.000 0.470 103 V N 1.633 121.623 119.914 0.127 0.000 2.439 103 V HA 0.697 4.817 4.120 0.000 0.000 0.282 103 V C 0.726 176.853 176.094 0.055 0.000 1.039 103 V CA -0.450 61.920 62.300 0.118 0.000 0.913 103 V CB 1.024 32.964 31.823 0.195 0.000 0.983 103 V HN 1.193 nan 8.190 nan 0.000 0.460 104 A N 5.375 128.203 122.820 0.014 0.000 2.444 104 A HA 0.542 4.862 4.320 0.000 0.000 0.273 104 A C -0.307 177.235 177.584 -0.069 0.000 1.136 104 A CA -0.072 51.957 52.037 -0.014 0.000 0.799 104 A CB -0.015 18.974 19.000 -0.019 0.000 1.081 104 A HN 0.731 nan 8.150 nan 0.000 0.509 105 V N 3.795 123.671 119.914 -0.064 0.000 2.376 105 V HA 0.347 4.467 4.120 0.000 0.000 0.287 105 V C 0.143 176.082 176.094 -0.259 0.000 1.015 105 V CA -0.417 61.771 62.300 -0.187 0.000 0.834 105 V CB 1.582 33.309 31.823 -0.160 0.000 1.001 105 V HN 0.880 nan 8.190 nan 0.000 0.428 106 T N 5.799 120.171 114.554 -0.303 0.000 2.799 106 T HA 0.653 5.003 4.350 0.000 0.000 0.286 106 T C -0.592 173.896 174.700 -0.355 0.000 0.973 106 T CA 0.033 62.015 62.100 -0.195 0.000 1.035 106 T CB 0.445 69.262 68.868 -0.085 0.000 0.932 106 T HN 0.303 nan 8.240 nan 0.000 0.469 107 F N 2.025 122.037 119.950 0.103 0.000 2.458 107 F HA 0.715 5.242 4.527 0.001 0.000 0.336 107 F C 0.502 176.382 175.800 0.133 0.000 1.114 107 F CA -0.754 57.352 58.000 0.176 0.000 0.987 107 F CB 1.390 40.516 39.000 0.210 0.000 1.130 107 F HN 0.673 nan 8.300 nan 0.000 0.458 108 A N 2.380 125.348 122.820 0.247 0.000 2.564 108 A HA 0.775 5.095 4.320 0.000 0.000 0.288 108 A C -1.511 176.015 177.584 -0.098 0.000 1.164 108 A CA -0.723 51.350 52.037 0.059 0.000 0.712 108 A CB 1.961 20.959 19.000 -0.003 0.000 1.303 108 A HN 0.707 nan 8.150 nan 0.000 0.418 109 E N -0.496 119.603 120.200 -0.169 0.000 2.234 109 E HA 0.516 4.866 4.350 0.000 0.000 0.266 109 E C -1.670 174.725 176.600 -0.341 0.000 0.877 109 E CA -0.498 55.722 56.400 -0.300 0.000 0.758 109 E CB 1.912 31.478 29.700 -0.223 0.000 1.170 109 E HN 0.794 nan 8.360 nan 0.000 0.415 110 C N 4.342 123.302 119.300 -0.567 0.000 2.408 110 C HA 0.460 4.920 4.460 0.000 0.000 0.321 110 C C 0.309 175.006 174.990 -0.489 0.000 1.245 110 C CA -0.498 58.153 59.018 -0.611 0.000 1.523 110 C CB -0.281 26.841 27.740 -1.030 0.000 2.178 110 C HN 0.965 nan 8.230 nan 0.000 0.488 111 N N 3.140 121.688 118.700 -0.254 0.000 2.280 111 N HA 0.206 4.946 4.740 0.000 0.000 0.192 111 N C -0.139 175.336 175.510 -0.057 0.000 1.109 111 N CA -0.156 52.814 53.050 -0.135 0.000 0.855 111 N CB 0.143 38.571 38.487 -0.097 0.000 0.974 111 N HN 0.613 nan 8.380 nan 0.000 0.482 112 L N 0.847 122.045 121.223 -0.041 0.000 2.461 112 L HA 0.031 4.371 4.340 0.000 0.000 0.272 112 L C 0.552 177.513 176.870 0.152 0.000 1.197 112 L CA -0.190 54.678 54.840 0.047 0.000 0.836 112 L CB 0.275 42.370 42.059 0.060 0.000 1.105 112 L HN 0.151 nan 8.230 nan 0.000 0.477 113 D N 1.879 122.324 120.400 0.074 0.000 2.401 113 D HA -0.021 4.619 4.640 0.000 0.000 0.254 113 D C 0.655 176.965 176.300 0.018 0.000 1.192 113 D CA -0.122 53.912 54.000 0.055 0.000 0.885 113 D CB 1.157 41.957 40.800 0.000 0.000 1.147 113 D HN 0.358 nan 8.370 nan 0.000 0.478 114 L N 4.859 126.070 121.223 -0.020 0.000 2.131 114 L HA -0.136 4.204 4.340 0.000 0.000 0.210 114 L C 1.407 178.101 176.870 -0.292 0.000 1.092 114 L CA 1.771 56.410 54.840 -0.334 0.000 0.759 114 L CB -0.547 41.246 42.059 -0.442 0.000 0.903 114 L HN 0.486 nan 8.230 nan 0.000 0.435 115 N N -0.656 117.947 118.700 -0.162 0.000 2.453 115 N HA -0.159 4.581 4.740 0.000 0.000 0.183 115 N C 1.127 176.560 175.510 -0.128 0.000 1.041 115 N CA 0.971 53.942 53.050 -0.133 0.000 0.900 115 N CB -0.079 38.364 38.487 -0.074 0.000 0.961 115 N HN 0.524 nan 8.380 nan 0.000 0.443 116 E N -0.013 120.111 120.200 -0.126 0.000 2.489 116 E HA 0.080 4.430 4.350 0.000 0.000 0.193 116 E C 1.078 177.584 176.600 -0.156 0.000 1.057 116 E CA 0.292 56.628 56.400 -0.107 0.000 0.866 116 E CB 0.330 29.984 29.700 -0.078 0.000 0.916 116 E HN 0.423 nan 8.360 nan 0.000 0.500 117 L N -0.770 120.295 121.223 -0.264 0.000 2.685 117 L HA 0.066 4.406 4.340 0.000 0.000 0.235 117 L C 2.087 178.718 176.870 -0.399 0.000 1.070 117 L CA 0.670 55.292 54.840 -0.362 0.000 0.888 117 L CB 0.371 42.062 42.059 -0.614 0.000 1.203 117 L HN 0.109 nan 8.230 nan 0.000 0.499 118 T N -2.545 111.737 114.554 -0.453 0.000 3.107 118 T HA 0.195 4.545 4.350 0.000 0.000 0.249 118 T C 1.034 175.607 174.700 -0.212 0.000 1.096 118 T CA 0.231 62.075 62.100 -0.426 0.000 1.012 118 T CB -0.052 68.585 68.868 -0.385 0.000 0.977 118 T HN 0.149 nan 8.240 nan 0.000 0.527 119 G N 1.065 109.768 108.800 -0.162 0.000 2.588 119 G HA2 0.330 4.290 3.960 0.000 0.000 0.278 119 G HA3 0.330 4.290 3.960 0.000 0.000 0.278 119 G C 0.431 175.216 174.900 -0.191 0.000 1.307 119 G CA -0.667 44.352 45.100 -0.135 0.000 1.016 119 G HN 0.235 nan 8.290 nan 0.000 0.503 120 N N -1.418 117.083 118.700 -0.332 0.000 2.250 120 N HA 0.099 4.840 4.740 0.000 0.000 0.190 120 N C 0.197 175.386 175.510 -0.535 0.000 1.116 120 N CA 0.060 52.841 53.050 -0.448 0.000 0.881 120 N CB 0.200 38.386 38.487 -0.500 0.000 1.006 120 N HN 0.580 nan 8.380 nan 0.000 0.491 121 H N 0.384 119.352 119.070 -0.170 0.000 2.546 121 H HA 0.270 4.826 4.556 0.000 0.000 0.365 121 H C -2.066 173.183 175.328 -0.131 0.000 1.220 121 H CA -1.415 54.534 56.048 -0.164 0.000 1.386 121 H CB -0.008 29.691 29.762 -0.105 0.000 1.510 121 H HN -0.100 nan 8.280 nan 0.000 0.591 122 P HA 0.015 nan 4.420 nan 0.000 0.260 122 P C -0.791 176.528 177.300 0.031 0.000 1.185 122 P CA 0.602 63.706 63.100 0.006 0.000 0.763 122 P CB 0.435 32.154 31.700 0.032 0.000 0.776 123 R N 2.493 123.021 120.500 0.047 0.000 2.744 123 R HA 0.335 4.675 4.340 0.000 0.000 0.279 123 R C -0.151 176.223 176.300 0.122 0.000 0.977 123 R CA -0.900 55.257 56.100 0.095 0.000 0.906 123 R CB 1.236 31.646 30.300 0.183 0.000 1.197 123 R HN 0.342 nan 8.270 nan 0.000 0.463 124 N N 0.944 119.694 118.700 0.083 0.000 2.359 124 N HA -0.080 4.660 4.740 0.000 0.000 0.261 124 N C 0.616 176.197 175.510 0.118 0.000 1.267 124 N CA 0.249 53.333 53.050 0.057 0.000 0.864 124 N CB 0.642 39.130 38.487 0.001 0.000 1.063 124 N HN 0.635 nan 8.380 nan 0.000 0.474 125 c N 1.147 119.776 118.600 0.047 0.000 2.413 125 c HA -0.180 4.391 4.570 0.000 0.000 0.277 125 c C 2.080 176.005 174.090 -0.275 0.000 1.265 125 c CA 0.896 57.222 56.329 -0.005 0.000 1.752 125 c CB -0.832 41.675 42.510 -0.005 0.000 1.998 125 c HN 0.793 nan 8.230 nan 0.000 0.489 126 D N 0.820 120.986 120.400 -0.390 0.000 2.348 126 D HA -0.118 4.522 4.640 0.000 0.000 0.216 126 D C 1.629 177.665 176.300 -0.439 0.000 0.970 126 D CA 0.854 54.404 54.000 -0.749 0.000 0.889 126 D CB -0.689 39.953 40.800 -0.265 0.000 0.912 126 D HN 0.407 nan 8.370 nan 0.000 0.524 127 K N -0.796 119.466 120.400 -0.231 0.000 2.362 127 K HA 0.000 4.321 4.320 0.000 0.000 0.200 127 K C 0.947 177.348 176.600 -0.331 0.000 1.046 127 K CA 0.666 56.792 56.287 -0.269 0.000 0.952 127 K CB -0.158 32.137 32.500 -0.343 0.000 0.753 127 K HN 0.218 nan 8.250 nan 0.000 0.466 128 F N -1.343 118.523 119.950 -0.139 0.000 2.754 128 F HA 0.030 4.557 4.527 0.000 0.000 0.297 128 F C 1.343 177.232 175.800 0.148 0.000 1.122 128 F CA 0.015 58.043 58.000 0.046 0.000 1.400 128 F CB 0.073 39.119 39.000 0.077 0.000 1.117 128 F HN -0.047 nan 8.300 nan 0.000 0.587 129 Y N 0.755 121.175 120.300 0.200 0.000 2.242 129 Y HA -0.189 4.361 4.550 0.000 0.000 0.291 129 Y C 2.073 178.021 175.900 0.080 0.000 1.137 129 Y CA 0.841 59.016 58.100 0.124 0.000 1.181 129 Y CB -1.297 37.217 38.460 0.089 0.000 0.989 129 Y HN 0.186 nan 8.280 nan 0.000 0.527 130 D N -0.553 119.970 120.400 0.205 0.000 2.336 130 D HA -0.039 4.602 4.640 0.000 0.000 0.229 130 D C 1.188 177.538 176.300 0.084 0.000 1.061 130 D CA 0.493 54.560 54.000 0.111 0.000 0.875 130 D CB -0.736 40.099 40.800 0.058 0.000 0.904 130 D HN 0.339 nan 8.370 nan 0.000 0.525 131 L N -0.002 121.298 121.223 0.128 0.000 2.554 131 L HA 0.178 4.518 4.340 0.000 0.000 0.225 131 L C 0.446 177.371 176.870 0.092 0.000 1.104 131 L CA -0.175 54.734 54.840 0.115 0.000 0.866 131 L CB 0.455 42.622 42.059 0.181 0.000 1.047 131 L HN -0.013 nan 8.230 nan 0.000 0.468 132 V N -2.425 117.554 119.914 0.109 0.000 2.513 132 V HA 0.598 4.718 4.120 0.000 0.000 0.299 132 V C -2.555 173.560 176.094 0.035 0.000 1.035 132 V CA -2.254 60.088 62.300 0.069 0.000 0.889 132 V CB 1.253 33.128 31.823 0.087 0.000 0.988 132 V HN -0.128 nan 8.190 nan 0.000 0.440 133 P HA 0.390 nan 4.420 nan 0.000 0.277 133 P C 0.179 177.468 177.300 -0.018 0.000 1.240 133 P CA -0.441 62.645 63.100 -0.024 0.000 0.798 133 P CB 1.124 32.783 31.700 -0.068 0.000 0.979 134 I N 0.097 120.661 120.570 -0.011 0.000 2.836 134 I HA -0.011 4.159 4.170 0.000 0.000 0.285 134 I C 1.490 177.605 176.117 -0.004 0.000 1.174 134 I CA -0.433 60.864 61.300 -0.004 0.000 1.405 134 I CB 0.212 38.215 38.000 0.004 0.000 1.385 134 I HN 0.141 nan 8.210 nan 0.000 0.594 135 L N 4.728 125.962 121.223 0.018 0.000 2.083 135 L HA 0.232 4.572 4.340 0.000 0.000 0.209 135 L C 0.886 177.783 176.870 0.045 0.000 1.083 135 L CA 2.004 56.866 54.840 0.037 0.000 0.752 135 L CB -0.906 41.208 42.059 0.092 0.000 0.899 135 L HN 1.170 nan 8.230 nan 0.000 0.433 136 G N -0.587 108.247 108.800 0.056 0.000 2.525 136 G HA2 -0.111 3.849 3.960 0.000 0.000 0.685 136 G HA3 -0.111 3.849 3.960 0.000 0.000 0.685 136 G C -0.893 174.057 174.900 0.084 0.000 1.285 136 G CA -0.322 44.810 45.100 0.054 0.000 0.849 136 G HN 0.276 nan 8.290 nan 0.000 0.653 137 E N 0.254 120.495 120.200 0.068 0.000 2.384 137 E HA 0.432 4.782 4.350 0.000 0.000 0.266 137 E C 1.340 177.991 176.600 0.085 0.000 1.012 137 E CA 0.328 56.778 56.400 0.082 0.000 0.901 137 E CB 0.442 30.175 29.700 0.054 0.000 0.967 137 E HN 0.887 nan 8.360 nan 0.000 0.435 138 S N 2.719 118.489 115.700 0.117 0.000 2.593 138 S HA 0.178 4.649 4.470 0.000 0.000 0.269 138 S C -0.100 174.523 174.600 0.038 0.000 1.334 138 S CA -0.719 57.521 58.200 0.066 0.000 1.015 138 S CB 1.494 64.736 63.200 0.069 0.000 0.912 138 S HN 0.417 nan 8.310 nan 0.000 0.541 139 T N 2.621 117.180 114.554 0.008 0.000 2.758 139 T HA 0.405 4.756 4.350 0.000 0.000 0.285 139 T C -0.205 174.493 174.700 -0.003 0.000 0.981 139 T CA -0.551 61.552 62.100 0.004 0.000 0.965 139 T CB 0.411 69.276 68.868 -0.005 0.000 0.927 139 T HN 0.528 nan 8.240 nan 0.000 0.448 140 R N 3.429 123.935 120.500 0.009 0.000 2.229 140 R HA 0.572 4.912 4.340 0.000 0.000 0.332 140 R C -0.487 175.819 176.300 0.009 0.000 0.989 140 R CA -0.477 55.629 56.100 0.010 0.000 0.842 140 R CB 0.975 31.287 30.300 0.021 0.000 1.119 140 R HN 0.501 nan 8.270 nan 0.000 0.456 141 L N 0.370 121.597 121.223 0.006 0.000 2.299 141 L HA 0.319 4.660 4.340 0.000 0.000 0.268 141 L C 1.777 178.661 176.870 0.023 0.000 1.012 141 L CA -0.430 54.418 54.840 0.013 0.000 0.816 141 L CB 1.625 43.691 42.059 0.012 0.000 1.355 141 L HN 0.643 nan 8.230 nan 0.000 0.457 142 S N -0.632 115.084 115.700 0.028 0.000 2.382 142 S HA -0.176 4.294 4.470 0.000 0.000 0.228 142 S C 0.998 175.628 174.600 0.050 0.000 1.027 142 S CA 1.456 59.677 58.200 0.034 0.000 0.991 142 S CB -0.313 62.904 63.200 0.029 0.000 0.823 142 S HN 0.855 nan 8.310 nan 0.000 0.469 143 D N 0.485 120.927 120.400 0.070 0.000 2.398 143 D HA 0.167 4.807 4.640 0.000 0.000 0.210 143 D C 0.823 177.221 176.300 0.163 0.000 1.094 143 D CA 0.269 54.340 54.000 0.119 0.000 0.839 143 D CB -0.308 40.575 40.800 0.139 0.000 0.963 143 D HN 0.682 nan 8.370 nan 0.000 0.506 144 C N -1.374 117.963 119.300 0.061 0.000 3.275 144 C HA 0.725 5.185 4.460 0.000 0.000 0.340 144 C C -1.064 173.888 174.990 -0.064 0.000 1.366 144 C CA -1.401 57.580 59.018 -0.062 0.000 1.227 144 C CB 0.625 28.202 27.740 -0.271 0.000 1.512 144 C HN 0.214 nan 8.230 nan 0.000 0.461 145 I N 1.328 121.838 120.570 -0.099 0.000 2.493 145 I HA 0.600 4.770 4.170 0.000 0.000 0.298 145 I C -0.772 175.270 176.117 -0.125 0.000 0.998 145 I CA -0.512 60.750 61.300 -0.064 0.000 1.137 145 I CB 1.567 39.570 38.000 0.005 0.000 1.310 145 I HN 0.831 nan 8.210 nan 0.000 0.445 146 K N 8.049 128.390 120.400 -0.099 0.000 2.323 146 K HA 0.597 4.918 4.320 0.000 0.000 0.259 146 K C -1.346 175.195 176.600 -0.099 0.000 0.947 146 K CA -0.547 55.675 56.287 -0.108 0.000 0.819 146 K CB 2.390 34.846 32.500 -0.074 0.000 1.109 146 K HN 0.484 nan 8.250 nan 0.000 0.429 147 I N 4.063 124.556 120.570 -0.127 0.000 2.465 147 I HA 0.302 4.472 4.170 0.000 0.000 0.291 147 I C -2.369 173.718 176.117 -0.050 0.000 1.014 147 I CA -2.766 58.466 61.300 -0.113 0.000 1.093 147 I CB 1.962 39.827 38.000 -0.226 0.000 1.267 147 I HN 0.278 nan 8.210 nan 0.000 0.431 148 P HA 0.126 nan 4.420 nan 0.000 0.269 148 P C 0.272 177.604 177.300 0.053 0.000 1.209 148 P CA 0.009 63.132 63.100 0.039 0.000 0.776 148 P CB 0.766 32.500 31.700 0.056 0.000 0.876 149 L N 1.052 122.304 121.223 0.050 0.000 2.515 149 L HA 0.331 4.672 4.340 0.000 0.000 0.223 149 L C 0.378 177.302 176.870 0.089 0.000 1.079 149 L CA 0.392 55.256 54.840 0.040 0.000 0.857 149 L CB 0.086 42.111 42.059 -0.057 0.000 1.050 149 L HN 0.333 nan 8.230 nan 0.000 0.476 150 F N 0.372 120.270 119.950 -0.087 0.000 2.622 150 F HA 0.478 5.006 4.527 0.001 0.000 0.318 150 F C -0.736 175.056 175.800 -0.013 0.000 1.135 150 F CA -0.820 57.125 58.000 -0.091 0.000 1.015 150 F CB 1.490 40.378 39.000 -0.187 0.000 1.275 150 F HN -0.132 nan 8.300 nan 0.000 0.457 151 S N 4.049 119.382 115.700 -0.612 0.000 2.607 151 S HA 0.955 5.425 4.470 0.000 0.000 0.273 151 S C -2.051 172.196 174.600 -0.590 0.000 1.148 151 S CA -0.765 57.132 58.200 -0.505 0.000 0.833 151 S CB 1.967 65.047 63.200 -0.200 0.000 1.130 151 S HN 0.705 nan 8.310 nan 0.000 0.470 152 V N 1.282 120.974 119.914 -0.370 0.000 2.841 152 V HA 0.636 4.756 4.120 0.000 0.000 0.310 152 V C -0.907 175.085 176.094 -0.170 0.000 1.090 152 V CA -0.528 61.634 62.300 -0.230 0.000 0.930 152 V CB 1.762 33.510 31.823 -0.125 0.000 1.014 152 V HN 1.003 nan 8.190 nan 0.000 0.425 153 Q N 2.394 122.130 119.800 -0.106 0.000 2.321 153 Q HA 0.729 5.069 4.340 0.000 0.000 0.270 153 Q C -1.961 174.001 176.000 -0.063 0.000 1.032 153 Q CA -0.492 55.243 55.803 -0.113 0.000 0.784 153 Q CB 2.358 31.067 28.738 -0.048 0.000 1.264 153 Q HN 0.605 nan 8.270 nan 0.000 0.448 154 V N 3.554 123.408 119.914 -0.100 0.000 2.357 154 V HA 0.426 4.547 4.120 0.000 0.000 0.284 154 V C -0.486 175.756 176.094 0.247 0.000 1.018 154 V CA -0.469 61.897 62.300 0.110 0.000 0.841 154 V CB 1.589 33.528 31.823 0.193 0.000 0.991 154 V HN 0.823 nan 8.190 nan 0.000 0.437 155 T N 6.262 120.923 114.554 0.180 0.000 2.770 155 T HA 0.496 4.846 4.350 0.000 0.000 0.283 155 T C -0.417 174.239 174.700 -0.073 0.000 0.988 155 T CA -0.307 61.813 62.100 0.033 0.000 0.957 155 T CB 1.338 70.211 68.868 0.009 0.000 0.930 155 T HN 0.447 nan 8.240 nan 0.000 0.443 156 L N 4.102 125.022 121.223 -0.506 0.000 2.331 156 L HA 0.514 4.854 4.340 0.000 0.000 0.278 156 L C -1.190 175.428 176.870 -0.419 0.000 1.106 156 L CA -0.061 54.387 54.840 -0.654 0.000 0.824 156 L CB -0.177 41.074 42.059 -1.347 0.000 1.142 156 L HN 0.565 nan 8.230 nan 0.000 0.443 157 F N 6.594 126.419 119.950 -0.209 0.000 2.311 157 F HA 0.419 4.947 4.527 0.000 0.000 0.371 157 F C -1.868 173.857 175.800 -0.126 0.000 1.083 157 F CA -2.057 55.870 58.000 -0.121 0.000 1.113 157 F CB 0.632 39.604 39.000 -0.047 0.000 1.349 157 F HN 0.456 nan 8.300 nan 0.000 0.470 158 P HA -0.043 nan 4.420 nan 0.000 0.260 158 P C -0.239 177.062 177.300 0.003 0.000 1.172 158 P CA 0.822 63.892 63.100 -0.049 0.000 0.760 158 P CB 0.191 31.849 31.700 -0.070 0.000 0.773 159 N N 0.820 119.519 118.700 -0.001 0.000 2.778 159 N HA -0.244 4.496 4.740 0.000 0.000 0.249 159 N C 0.569 176.092 175.510 0.022 0.000 1.069 159 N CA 1.072 54.128 53.050 0.009 0.000 0.831 159 N CB -1.267 37.224 38.487 0.007 0.000 1.142 159 N HN 0.613 nan 8.380 nan 0.000 0.573 160 Q N -1.898 117.926 119.800 0.041 0.000 2.527 160 Q HA 0.402 4.742 4.340 0.000 0.000 0.252 160 Q C 1.011 177.031 176.000 0.033 0.000 0.827 160 Q CA 0.646 56.474 55.803 0.040 0.000 0.979 160 Q CB 1.573 30.348 28.738 0.061 0.000 1.248 160 Q HN 0.347 nan 8.270 nan 0.000 0.578 161 G N 0.478 109.315 108.800 0.062 0.000 2.367 161 G HA2 0.374 4.335 3.960 0.000 0.000 0.272 161 G HA3 0.374 4.335 3.960 0.000 0.000 0.272 161 G C -1.935 173.028 174.900 0.106 0.000 1.271 161 G CA -0.877 44.252 45.100 0.049 0.000 0.893 161 G HN 0.030 nan 8.290 nan 0.000 0.485 162 I N 0.526 121.177 120.570 0.134 0.000 2.656 162 I HA 0.639 4.810 4.170 0.000 0.000 0.292 162 I C 0.024 176.334 176.117 0.321 0.000 1.144 162 I CA -0.975 60.430 61.300 0.176 0.000 1.038 162 I CB 2.300 40.210 38.000 -0.151 0.000 1.244 162 I HN 0.877 nan 8.210 nan 0.000 0.420 163 A N 7.141 130.157 122.820 0.327 0.000 2.318 163 A HA 0.837 5.157 4.320 0.000 0.000 0.324 163 A C -0.742 176.927 177.584 0.143 0.000 1.170 163 A CA -0.466 51.648 52.037 0.128 0.000 0.810 163 A CB 0.803 19.773 19.000 -0.051 0.000 1.198 163 A HN 0.654 nan 8.150 nan 0.000 0.484 164 I N 2.615 123.280 120.570 0.158 0.000 2.330 164 I HA 0.425 4.595 4.170 0.000 0.000 0.289 164 I C 0.722 176.929 176.117 0.152 0.000 1.001 164 I CA -0.328 61.054 61.300 0.136 0.000 1.193 164 I CB 1.816 39.852 38.000 0.059 0.000 1.345 164 I HN 0.727 nan 8.210 nan 0.000 0.461 165 G N 7.462 116.315 108.800 0.088 0.000 2.335 165 G HA2 0.725 4.685 3.960 0.000 0.000 0.316 165 G HA3 0.725 4.685 3.960 0.000 0.000 0.316 165 G C -0.747 174.208 174.900 0.092 0.000 1.129 165 G CA -0.365 44.783 45.100 0.079 0.000 0.899 165 G HN 0.508 nan 8.290 nan 0.000 0.448 166 I N 1.746 122.401 120.570 0.141 0.000 2.418 166 I HA 0.315 4.485 4.170 0.000 0.000 0.287 166 I C -0.214 175.933 176.117 0.051 0.000 1.008 166 I CA -0.455 60.917 61.300 0.120 0.000 1.104 166 I CB 2.533 40.750 38.000 0.362 0.000 1.264 166 I HN 0.274 nan 8.210 nan 0.000 0.438 167 T N 6.121 120.643 114.554 -0.053 0.000 2.807 167 T HA 0.476 4.826 4.350 0.000 0.000 0.279 167 T C -0.631 174.058 174.700 -0.020 0.000 0.993 167 T CA -0.790 61.289 62.100 -0.036 0.000 0.970 167 T CB 1.018 69.857 68.868 -0.048 0.000 0.950 167 T HN 0.732 nan 8.240 nan 0.000 0.441 168 N N 1.168 119.873 118.700 0.009 0.000 2.416 168 N HA 0.179 4.920 4.740 0.000 0.000 0.276 168 N C -1.532 173.984 175.510 0.010 0.000 1.261 168 N CA -0.715 52.355 53.050 0.033 0.000 0.790 168 N CB 1.394 39.903 38.487 0.036 0.000 1.554 168 N HN 0.477 nan 8.380 nan 0.000 0.481 169 H N 0.618 119.672 119.070 -0.027 0.000 2.580 169 H HA 0.076 4.633 4.556 0.000 0.000 0.322 169 H C 0.709 176.027 175.328 -0.016 0.000 1.082 169 H CA 0.312 56.369 56.048 0.015 0.000 1.383 169 H CB 0.738 30.526 29.762 0.044 0.000 1.450 169 H HN 0.663 nan 8.280 nan 0.000 0.505 170 H N 3.933 122.952 119.070 -0.086 0.000 2.489 170 H HA -0.109 4.447 4.556 0.000 0.000 0.293 170 H C 1.723 177.053 175.328 0.004 0.000 1.066 170 H CA 1.172 57.109 56.048 -0.184 0.000 1.305 170 H CB -0.149 29.335 29.762 -0.463 0.000 1.386 170 H HN 0.538 nan 8.280 nan 0.000 0.551 171 C N 0.177 119.794 119.300 0.529 0.000 2.432 171 C HA -0.098 4.362 4.460 0.000 0.000 0.282 171 C C 2.892 177.948 174.990 0.111 0.000 1.388 171 C CA 0.520 59.721 59.018 0.305 0.000 1.777 171 C CB -1.230 26.615 27.740 0.174 0.000 1.882 171 C HN 0.482 nan 8.230 nan 0.000 0.520 172 L N 0.973 122.218 121.223 0.037 0.000 2.079 172 L HA 0.208 4.549 4.340 0.000 0.000 0.210 172 L C 1.025 177.796 176.870 -0.165 0.000 1.081 172 L CA 2.382 57.159 54.840 -0.105 0.000 0.752 172 L CB -0.707 41.166 42.059 -0.309 0.000 0.896 172 L HN 0.448 nan 8.230 nan 0.000 0.433 173 G N -1.904 106.795 108.800 -0.169 0.000 2.320 173 G HA2 0.294 4.254 3.960 0.000 0.000 0.297 173 G HA3 0.294 4.254 3.960 0.000 0.000 0.297 173 G C -1.823 172.963 174.900 -0.191 0.000 1.344 173 G CA -0.198 44.764 45.100 -0.231 0.000 0.851 173 G HN 0.350 nan 8.290 nan 0.000 0.567 174 D N -0.549 119.764 120.400 -0.146 0.000 2.511 174 D HA 0.648 5.288 4.640 0.000 0.000 0.276 174 D C 1.760 178.005 176.300 -0.091 0.000 1.220 174 D CA 0.326 54.250 54.000 -0.127 0.000 1.077 174 D CB 0.481 41.275 40.800 -0.010 0.000 1.126 174 D HN 0.927 nan 8.370 nan 0.000 0.583 175 A N -0.344 122.457 122.820 -0.032 0.000 1.940 175 A HA -0.182 4.138 4.320 0.000 0.000 0.219 175 A C 2.170 179.901 177.584 0.245 0.000 1.176 175 A CA 2.362 54.482 52.037 0.138 0.000 0.631 175 A CB -1.175 17.920 19.000 0.157 0.000 0.814 175 A HN 0.487 nan 8.150 nan 0.000 0.446 176 S N -1.027 114.741 115.700 0.114 0.000 2.370 176 S HA -0.157 4.313 4.470 0.000 0.000 0.226 176 S C 2.079 176.767 174.600 0.147 0.000 1.033 176 S CA 2.258 60.529 58.200 0.117 0.000 1.011 176 S CB -0.593 62.635 63.200 0.047 0.000 0.852 176 S HN 0.632 nan 8.310 nan 0.000 0.457 177 T N 2.010 116.585 114.554 0.036 0.000 2.746 177 T HA -0.037 4.313 4.350 0.000 0.000 0.267 177 T C 1.957 176.754 174.700 0.162 0.000 1.039 177 T CA 1.220 63.290 62.100 -0.051 0.000 1.142 177 T CB -0.231 68.398 68.868 -0.398 0.000 0.866 177 T HN 0.416 nan 8.240 nan 0.000 0.444 178 R N -0.205 120.444 120.500 0.247 0.000 2.081 178 R HA -0.032 4.309 4.340 0.000 0.000 0.235 178 R C 2.201 178.794 176.300 0.489 0.000 1.131 178 R CA 1.270 57.632 56.100 0.435 0.000 0.960 178 R CB -0.508 30.037 30.300 0.408 0.000 0.856 178 R HN 0.327 nan 8.270 nan 0.000 0.436 179 F N 0.986 121.100 119.950 0.273 0.000 2.102 179 F HA -0.290 4.237 4.527 0.000 0.000 0.298 179 F C 2.525 178.311 175.800 -0.022 0.000 1.105 179 F CA 1.317 59.312 58.000 -0.009 0.000 1.239 179 F CB -0.753 38.075 39.000 -0.287 0.000 0.991 179 F HN 0.059 nan 8.300 nan 0.000 0.474 180 C N 0.222 119.564 119.300 0.069 0.000 2.413 180 C HA -0.256 4.204 4.460 0.000 0.000 0.276 180 C C 2.769 177.682 174.990 -0.130 0.000 1.236 180 C CA 1.447 60.484 59.018 0.032 0.000 1.735 180 C CB -1.856 26.024 27.740 0.234 0.000 2.031 180 C HN 0.606 nan 8.230 nan 0.000 0.474 181 F N 1.161 120.843 119.950 -0.447 0.000 2.095 181 F HA -0.062 4.465 4.527 0.001 0.000 0.298 181 F C 1.998 177.343 175.800 -0.758 0.000 1.104 181 F CA 1.950 59.220 58.000 -1.216 0.000 1.232 181 F CB -0.549 37.614 39.000 -1.395 0.000 0.987 181 F HN 0.182 nan 8.300 nan 0.000 0.475 182 L N 0.117 121.100 121.223 -0.401 0.000 2.093 182 L HA -0.197 4.143 4.340 0.000 0.000 0.208 182 L C 2.486 179.002 176.870 -0.590 0.000 1.085 182 L CA 1.299 55.904 54.840 -0.392 0.000 0.755 182 L CB -0.652 41.377 42.059 -0.049 0.000 0.904 182 L HN 0.094 nan 8.230 nan 0.000 0.435 183 K N 0.026 120.056 120.400 -0.615 0.000 2.063 183 K HA -0.183 4.137 4.320 0.000 0.000 0.208 183 K C 2.230 178.568 176.600 -0.438 0.000 1.048 183 K CA 1.470 57.423 56.287 -0.557 0.000 0.928 183 K CB -0.232 31.943 32.500 -0.542 0.000 0.713 183 K HN 0.300 nan 8.250 nan 0.000 0.442 184 A N 1.002 123.532 122.820 -0.483 0.000 1.855 184 A HA -0.194 4.126 4.320 0.000 0.000 0.215 184 A C 1.905 179.145 177.584 -0.572 0.000 1.191 184 A CA 1.285 52.969 52.037 -0.589 0.000 0.613 184 A CB -0.914 17.580 19.000 -0.844 0.000 0.829 184 A HN 0.553 nan 8.150 nan 0.000 0.442 185 W N 2.051 122.780 121.300 -0.950 0.000 2.335 185 W HA -0.213 4.447 4.660 0.000 0.000 0.311 185 W C 2.577 178.727 176.519 -0.615 0.000 1.213 185 W CA 2.948 59.826 57.345 -0.778 0.000 1.274 185 W CB -1.127 27.787 29.460 -0.910 0.000 1.148 185 W HN 0.481 nan 8.180 nan 0.000 0.498 186 T N -2.245 111.861 114.554 -0.747 0.000 2.746 186 T HA -0.218 4.132 4.350 0.000 0.000 0.267 186 T C 2.168 176.545 174.700 -0.539 0.000 1.039 186 T CA 2.063 63.576 62.100 -0.978 0.000 1.142 186 T CB -1.141 67.062 68.868 -1.108 0.000 0.866 186 T HN 0.141 nan 8.240 nan 0.000 0.444 187 S N 1.209 116.678 115.700 -0.384 0.000 2.359 187 S HA -0.076 4.395 4.470 0.000 0.000 0.224 187 S C 2.048 176.543 174.600 -0.175 0.000 1.035 187 S CA 1.340 59.403 58.200 -0.228 0.000 1.018 187 S CB -0.709 62.416 63.200 -0.124 0.000 0.876 187 S HN 0.589 nan 8.310 nan 0.000 0.448 188 I N 1.448 121.917 120.570 -0.168 0.000 2.226 188 I HA -0.137 4.034 4.170 0.000 0.000 0.245 188 I C 2.799 178.860 176.117 -0.094 0.000 1.100 188 I CA 1.084 62.324 61.300 -0.100 0.000 1.374 188 I CB -0.510 37.440 38.000 -0.083 0.000 1.057 188 I HN 0.403 nan 8.210 nan 0.000 0.413 189 A N 0.663 123.416 122.820 -0.112 0.000 1.877 189 A HA -0.193 4.127 4.320 0.000 0.000 0.216 189 A C 2.419 179.898 177.584 -0.175 0.000 1.186 189 A CA 1.402 53.366 52.037 -0.122 0.000 0.620 189 A CB -0.568 18.330 19.000 -0.170 0.000 0.822 189 A HN 0.267 nan 8.150 nan 0.000 0.443 190 R N 0.224 120.583 120.500 -0.235 0.000 2.096 190 R HA -0.098 4.242 4.340 0.000 0.000 0.235 190 R C 1.859 178.081 176.300 -0.130 0.000 1.127 190 R CA 1.566 57.543 56.100 -0.206 0.000 0.968 190 R CB -0.281 29.886 30.300 -0.223 0.000 0.861 190 R HN 0.671 nan 8.270 nan 0.000 0.440 191 S N -0.861 114.772 115.700 -0.112 0.000 2.679 191 S HA 0.179 4.650 4.470 0.000 0.000 0.233 191 S C 0.803 175.363 174.600 -0.067 0.000 0.951 191 S CA 0.162 58.316 58.200 -0.076 0.000 0.973 191 S CB 0.759 63.921 63.200 -0.063 0.000 0.778 191 S HN 0.460 nan 8.310 nan 0.000 0.477 192 G N 2.271 111.027 108.800 -0.074 0.000 2.291 192 G HA2 -0.248 3.713 3.960 0.000 0.000 0.271 192 G HA3 -0.248 3.713 3.960 0.000 0.000 0.271 192 G C -0.066 174.771 174.900 -0.104 0.000 1.099 192 G CA -0.401 44.661 45.100 -0.062 0.000 0.919 192 G HN 0.646 nan 8.290 nan 0.000 0.496 193 N N -1.122 117.493 118.700 -0.141 0.000 2.708 193 N HA -0.176 4.565 4.740 0.000 0.000 0.255 193 N C -0.421 174.938 175.510 -0.251 0.000 1.046 193 N CA 1.721 54.604 53.050 -0.278 0.000 0.715 193 N CB -1.155 36.977 38.487 -0.592 0.000 0.895 193 N HN 1.030 nan 8.380 nan 0.000 0.545 194 N N 0.880 119.507 118.700 -0.122 0.000 2.425 194 N HA 0.190 4.931 4.740 0.000 0.000 0.289 194 N C -0.416 175.091 175.510 -0.005 0.000 1.074 194 N CA -0.612 52.404 53.050 -0.056 0.000 0.905 194 N CB 1.101 39.562 38.487 -0.044 0.000 1.586 194 N HN 0.117 nan 8.380 nan 0.000 0.490 195 D N 1.770 122.203 120.400 0.054 0.000 2.340 195 D HA 0.000 4.640 4.640 0.000 0.000 0.217 195 D C 0.954 177.326 176.300 0.120 0.000 1.081 195 D CA 0.049 54.128 54.000 0.132 0.000 0.842 195 D CB 0.190 41.150 40.800 0.266 0.000 0.934 195 D HN 0.787 nan 8.370 nan 0.000 0.511 196 E N 0.659 120.893 120.200 0.058 0.000 2.058 196 E HA -0.261 4.090 4.350 0.000 0.000 0.194 196 E C 1.648 178.249 176.600 0.002 0.000 0.997 196 E CA 1.445 57.859 56.400 0.024 0.000 0.801 196 E CB -0.033 29.672 29.700 0.009 0.000 0.746 196 E HN 0.168 nan 8.360 nan 0.000 0.450 197 S N -0.753 114.952 115.700 0.008 0.000 2.368 197 S HA -0.161 4.309 4.470 0.000 0.000 0.224 197 S C 1.682 176.278 174.600 -0.007 0.000 1.029 197 S CA 1.113 59.307 58.200 -0.010 0.000 0.988 197 S CB -0.539 62.653 63.200 -0.014 0.000 0.838 197 S HN 0.490 nan 8.310 nan 0.000 0.462 198 F N 2.120 122.003 119.950 -0.111 0.000 2.102 198 F HA -0.006 4.521 4.527 0.001 0.000 0.298 198 F C 1.755 177.463 175.800 -0.153 0.000 1.105 198 F CA 1.537 59.453 58.000 -0.140 0.000 1.239 198 F CB -0.520 38.382 39.000 -0.163 0.000 0.991 198 F HN 0.191 nan 8.300 nan 0.000 0.474 199 L N -0.143 120.880 121.223 -0.334 0.000 2.141 199 L HA -0.142 4.198 4.340 0.000 0.000 0.209 199 L C 2.705 179.388 176.870 -0.312 0.000 1.094 199 L CA 1.074 55.663 54.840 -0.418 0.000 0.763 199 L CB -0.986 40.979 42.059 -0.157 0.000 0.908 199 L HN 0.310 nan 8.230 nan 0.000 0.437 200 A N -0.369 122.329 122.820 -0.204 0.000 1.903 200 A HA -0.062 4.258 4.320 0.000 0.000 0.213 200 A C 1.893 179.380 177.584 -0.162 0.000 1.185 200 A CA 1.231 53.179 52.037 -0.148 0.000 0.628 200 A CB -0.105 18.840 19.000 -0.091 0.000 0.830 200 A HN 0.403 nan 8.150 nan 0.000 0.446 201 N N -0.938 117.657 118.700 -0.176 0.000 2.317 201 N HA 0.118 4.858 4.740 0.000 0.000 0.199 201 N C 0.888 176.297 175.510 -0.167 0.000 1.145 201 N CA 0.721 53.687 53.050 -0.140 0.000 0.882 201 N CB 0.289 38.721 38.487 -0.090 0.000 1.113 201 N HN 0.356 nan 8.380 nan 0.000 0.486 202 G N 0.237 108.876 108.800 -0.268 0.000 2.562 202 G HA2 0.329 4.289 3.960 0.000 0.000 0.275 202 G HA3 0.329 4.289 3.960 0.000 0.000 0.275 202 G C -0.456 174.270 174.900 -0.290 0.000 1.196 202 G CA -0.023 44.937 45.100 -0.234 0.000 0.908 202 G HN -0.080 nan 8.290 nan 0.000 0.524 203 T N 1.629 116.124 114.554 -0.098 0.000 2.727 203 T HA 0.320 4.671 4.350 0.000 0.000 0.298 203 T C 0.526 175.228 174.700 0.003 0.000 0.942 203 T CA -0.156 61.909 62.100 -0.058 0.000 0.997 203 T CB 0.352 69.229 68.868 0.016 0.000 0.917 203 T HN 0.369 nan 8.240 nan 0.000 0.487 204 R N 4.039 124.454 120.500 -0.142 0.000 2.441 204 R HA 0.332 4.672 4.340 0.000 0.000 0.284 204 R C -2.293 173.933 176.300 -0.123 0.000 1.070 204 R CA -1.840 54.187 56.100 -0.121 0.000 1.047 204 R CB 0.282 30.445 30.300 -0.228 0.000 1.016 204 R HN 0.398 nan 8.270 nan 0.000 0.477 205 P HA 0.058 nan 4.420 nan 0.000 0.271 205 P C -0.750 176.236 177.300 -0.523 0.000 1.216 205 P CA 0.066 62.946 63.100 -0.368 0.000 0.776 205 P CB 0.676 31.997 31.700 -0.631 0.000 0.881 206 L N 3.658 124.665 121.223 -0.361 0.000 2.277 206 L HA 0.275 4.615 4.340 0.000 0.000 0.284 206 L C 0.668 177.379 176.870 -0.265 0.000 1.028 206 L CA -0.619 54.076 54.840 -0.242 0.000 0.835 206 L CB 0.473 42.511 42.059 -0.035 0.000 1.215 206 L HN 0.358 nan 8.230 nan 0.000 0.425 207 Y N -0.677 119.619 120.300 -0.006 0.000 2.466 207 Y HA 0.062 4.612 4.550 0.000 0.000 0.272 207 Y C 0.709 176.630 175.900 0.035 0.000 1.169 207 Y CA -0.699 57.383 58.100 -0.029 0.000 1.285 207 Y CB -0.206 38.242 38.460 -0.020 0.000 1.078 207 Y HN 0.507 nan 8.280 nan 0.000 0.523 208 D N 1.496 122.004 120.400 0.180 0.000 2.493 208 D HA -0.022 4.619 4.640 0.000 0.000 0.240 208 D C 0.349 176.787 176.300 0.229 0.000 1.142 208 D CA 0.296 54.399 54.000 0.171 0.000 0.872 208 D CB 0.603 41.483 40.800 0.134 0.000 1.173 208 D HN -0.008 nan 8.370 nan 0.000 0.467 209 R N 3.467 124.083 120.500 0.192 0.000 3.266 209 R HA 0.126 4.466 4.340 0.000 0.000 0.224 209 R C 0.950 177.352 176.300 0.171 0.000 1.525 209 R CA -0.105 56.127 56.100 0.219 0.000 1.364 209 R CB -0.798 29.596 30.300 0.158 0.000 1.276 209 R HN 0.561 nan 8.270 nan 0.000 0.660 210 I N -2.070 118.619 120.570 0.199 0.000 3.728 210 I HA 0.222 4.392 4.170 0.000 0.000 0.307 210 I C 0.415 176.537 176.117 0.008 0.000 1.276 210 I CA 0.300 61.645 61.300 0.075 0.000 1.285 210 I CB 0.271 38.308 38.000 0.062 0.000 1.038 210 I HN 0.073 nan 8.210 nan 0.000 0.445 211 I N 2.972 123.565 120.570 0.038 0.000 2.307 211 I HA 0.268 4.439 4.170 0.000 0.000 0.287 211 I C -0.093 176.070 176.117 0.076 0.000 1.054 211 I CA -0.151 61.198 61.300 0.083 0.000 1.218 211 I CB 0.808 38.882 38.000 0.122 0.000 1.398 211 I HN 0.102 nan 8.210 nan 0.000 0.475 212 K N 6.614 126.919 120.400 -0.158 0.000 2.530 212 K HA 0.379 4.699 4.320 0.000 0.000 0.230 212 K C -1.608 174.693 176.600 -0.498 0.000 1.002 212 K CA -0.480 55.693 56.287 -0.190 0.000 1.014 212 K CB 0.507 32.917 32.500 -0.150 0.000 1.286 212 K HN 0.389 nan 8.250 nan 0.000 0.480 213 Y N 4.281 124.662 120.300 0.136 0.000 2.662 213 Y HA 0.250 4.800 4.550 0.000 0.000 0.358 213 Y C -2.184 173.751 175.900 0.057 0.000 1.041 213 Y CA -2.205 55.928 58.100 0.055 0.000 1.184 213 Y CB 0.587 39.023 38.460 -0.040 0.000 1.114 213 Y HN 0.514 nan 8.280 nan 0.000 0.650 217 D N 0.607 121.122 120.400 0.191 0.000 2.126 217 D HA -0.231 4.409 4.640 0.000 0.000 0.190 217 D C 1.814 178.242 176.300 0.212 0.000 1.001 217 D CA 1.876 56.107 54.000 0.386 0.000 0.841 217 D CB 0.245 41.295 40.800 0.417 0.000 0.949 217 D HN 0.326 nan 8.370 nan 0.000 0.446 218 E N 0.162 120.427 120.200 0.108 0.000 2.152 218 E HA 0.004 4.354 4.350 0.000 0.000 0.192 218 E C 1.839 178.468 176.600 0.048 0.000 0.983 218 E CA 1.088 57.505 56.400 0.029 0.000 0.818 218 E CB -0.290 29.420 29.700 0.016 0.000 0.758 218 E HN 0.195 nan 8.360 nan 0.000 0.467 219 A N -0.537 122.344 122.820 0.102 0.000 1.898 219 A HA -0.162 4.158 4.320 0.000 0.000 0.216 219 A C 1.913 179.565 177.584 0.113 0.000 1.181 219 A CA 1.372 53.463 52.037 0.089 0.000 0.620 219 A CB -0.845 18.212 19.000 0.095 0.000 0.819 219 A HN 0.368 nan 8.150 nan 0.000 0.442 220 Y N -0.179 120.142 120.300 0.035 0.000 2.314 220 Y HA -0.009 4.541 4.550 0.001 0.000 0.293 220 Y C 2.116 178.027 175.900 0.018 0.000 1.129 220 Y CA 0.987 59.134 58.100 0.079 0.000 1.201 220 Y CB -0.368 38.242 38.460 0.251 0.000 0.999 220 Y HN 0.185 nan 8.280 nan 0.000 0.541 221 L N -0.392 120.883 121.223 0.088 0.000 2.093 221 L HA -0.217 4.123 4.340 0.000 0.000 0.208 221 L C 2.272 179.106 176.870 -0.061 0.000 1.085 221 L CA 1.317 56.105 54.840 -0.087 0.000 0.755 221 L CB -0.369 41.518 42.059 -0.287 0.000 0.904 221 L HN 0.122 nan 8.230 nan 0.000 0.435 222 K N -0.383 119.990 120.400 -0.044 0.000 2.026 222 K HA -0.188 4.132 4.320 0.000 0.000 0.208 222 K C 2.251 178.815 176.600 -0.061 0.000 1.048 222 K CA 1.018 57.277 56.287 -0.046 0.000 0.929 222 K CB -0.209 32.267 32.500 -0.040 0.000 0.713 222 K HN 0.175 nan 8.250 nan 0.000 0.439 223 R N 0.708 121.152 120.500 -0.093 0.000 2.120 223 R HA -0.072 4.269 4.340 0.000 0.000 0.234 223 R C 1.607 177.831 176.300 -0.127 0.000 1.123 223 R CA 1.266 57.281 56.100 -0.141 0.000 0.975 223 R CB -0.045 30.109 30.300 -0.244 0.000 0.866 223 R HN 0.144 nan 8.270 nan 0.000 0.446 224 A N 0.752 123.518 122.820 -0.090 0.000 2.307 224 A HA 0.098 4.419 4.320 0.000 0.000 0.218 224 A C -0.179 177.417 177.584 0.019 0.000 1.228 224 A CA -0.148 51.860 52.037 -0.049 0.000 0.857 224 A CB 0.018 19.005 19.000 -0.021 0.000 0.897 224 A HN 0.283 nan 8.150 nan 0.000 0.495 225 K N -1.030 119.370 120.400 -0.000 0.000 4.856 225 K HA -0.140 4.180 4.320 0.000 0.000 0.306 225 K C 0.527 177.175 176.600 0.081 0.000 0.895 225 K CA 0.485 56.789 56.287 0.029 0.000 0.963 225 K CB -1.434 31.085 32.500 0.031 0.000 1.737 225 K HN 0.313 nan 8.250 nan 0.000 0.424 226 V N 1.597 121.535 119.914 0.039 0.000 2.649 226 V HA -0.172 3.949 4.120 0.000 0.000 0.248 226 V C 2.388 178.537 176.094 0.091 0.000 1.054 226 V CA 2.016 64.344 62.300 0.046 0.000 1.073 226 V CB -0.011 31.773 31.823 -0.065 0.000 0.699 226 V HN 0.683 nan 8.190 nan 0.000 0.463 227 E N 0.951 121.188 120.200 0.061 0.000 2.268 227 E HA -0.148 4.203 4.350 0.000 0.000 0.195 227 E C 1.864 178.512 176.600 0.080 0.000 0.995 227 E CA 1.571 58.008 56.400 0.062 0.000 0.836 227 E CB -0.523 29.198 29.700 0.034 0.000 0.763 227 E HN 0.749 nan 8.360 nan 0.000 0.491 228 S N -0.819 114.936 115.700 0.092 0.000 2.540 228 S HA 0.109 4.580 4.470 0.000 0.000 0.218 228 S C 1.465 176.130 174.600 0.108 0.000 0.977 228 S CA -0.482 57.764 58.200 0.077 0.000 0.918 228 S CB -0.666 62.561 63.200 0.044 0.000 0.806 228 S HN 0.211 nan 8.310 nan 0.000 0.496 229 F N 3.985 123.952 119.950 0.029 0.000 2.069 229 F HA -0.139 4.389 4.527 0.001 0.000 0.298 229 F C 2.023 177.870 175.800 0.077 0.000 1.113 229 F CA 1.986 60.018 58.000 0.054 0.000 1.214 229 F CB -0.664 38.357 39.000 0.034 0.000 0.978 229 F HN 0.236 nan 8.300 nan 0.000 0.474 230 N N 0.072 118.871 118.700 0.165 0.000 2.069 230 N HA -0.279 4.461 4.740 0.000 0.000 0.191 230 N C 1.945 177.448 175.510 -0.011 0.000 1.031 230 N CA 1.647 54.739 53.050 0.069 0.000 0.852 230 N CB -0.566 37.984 38.487 0.106 0.000 1.018 230 N HN 0.534 nan 8.380 nan 0.000 0.423 231 E N 0.896 121.095 120.200 -0.001 0.000 2.110 231 E HA -0.181 4.169 4.350 0.000 0.000 0.193 231 E C 0.626 177.193 176.600 -0.054 0.000 0.988 231 E CA 1.201 57.591 56.400 -0.016 0.000 0.804 231 E CB 0.180 29.880 29.700 -0.001 0.000 0.745 231 E HN 0.236 nan 8.360 nan 0.000 0.458 232 D N -0.730 119.614 120.400 -0.094 0.000 2.271 232 D HA -0.058 4.583 4.640 0.000 0.000 0.206 232 D C -0.075 176.106 176.300 -0.199 0.000 0.967 232 D CA 0.217 54.142 54.000 -0.125 0.000 0.867 232 D CB -0.183 40.557 40.800 -0.099 0.000 0.960 232 D HN 0.179 nan 8.370 nan 0.000 0.509 233 Y N 2.243 122.279 120.300 -0.440 0.000 2.632 233 Y HA 0.217 4.768 4.550 0.001 0.000 0.329 233 Y C -0.069 175.699 175.900 -0.221 0.000 1.174 233 Y CA -0.547 57.267 58.100 -0.478 0.000 1.469 233 Y CB 0.310 38.329 38.460 -0.735 0.000 1.242 233 Y HN -0.236 nan 8.280 nan 0.000 0.540 234 V N 2.863 122.216 119.914 -0.936 0.000 3.007 234 V HA 0.596 4.717 4.120 0.000 0.000 0.311 234 V C -0.143 175.479 176.094 -0.785 0.000 1.120 234 V CA -0.566 61.339 62.300 -0.658 0.000 0.980 234 V CB 1.237 32.869 31.823 -0.318 0.000 1.033 234 V HN 0.874 nan 8.190 nan 0.000 0.429 235 T N 0.567 114.861 114.554 -0.433 0.000 2.900 235 T HA 0.401 4.751 4.350 0.000 0.000 0.307 235 T C 0.059 174.661 174.700 -0.164 0.000 1.065 235 T CA -0.080 61.877 62.100 -0.238 0.000 1.105 235 T CB 0.866 69.685 68.868 -0.082 0.000 0.979 235 T HN 0.908 nan 8.240 nan 0.000 0.544 236 Q N 1.174 120.920 119.800 -0.090 0.000 2.366 236 Q HA 0.247 4.587 4.340 0.000 0.000 0.356 236 Q C -0.583 175.402 176.000 -0.024 0.000 0.866 236 Q CA -0.351 55.427 55.803 -0.042 0.000 1.109 236 Q CB 1.034 29.775 28.738 0.005 0.000 1.361 236 Q HN 0.713 nan 8.270 nan 0.000 0.404 237 S N 0.775 116.446 115.700 -0.048 0.000 2.576 237 S HA 0.311 4.781 4.470 0.000 0.000 0.276 237 S C 0.200 174.725 174.600 -0.126 0.000 1.339 237 S CA -0.341 57.819 58.200 -0.066 0.000 1.039 237 S CB 0.776 63.947 63.200 -0.048 0.000 0.902 237 S HN 0.368 nan 8.310 nan 0.000 0.516 238 L N 2.227 123.315 121.223 -0.224 0.000 2.349 238 L HA 0.618 4.958 4.340 0.000 0.000 0.275 238 L C 0.261 176.871 176.870 -0.432 0.000 1.115 238 L CA -0.245 54.302 54.840 -0.487 0.000 0.820 238 L CB 0.709 42.213 42.059 -0.926 0.000 1.135 238 L HN 0.749 nan 8.230 nan 0.000 0.445 239 A N 2.234 124.879 122.820 -0.292 0.000 2.520 239 A HA 0.751 5.071 4.320 0.000 0.000 0.298 239 A C -0.160 177.546 177.584 0.203 0.000 1.051 239 A CA -0.164 51.887 52.037 0.024 0.000 0.690 239 A CB 1.363 20.369 19.000 0.010 0.000 1.281 239 A HN 0.724 nan 8.150 nan 0.000 0.402 240 G N 0.870 109.866 108.800 0.326 0.000 2.508 240 G HA2 0.655 4.616 3.960 0.000 0.000 0.278 240 G HA3 0.655 4.616 3.960 0.000 0.000 0.278 240 G C -1.903 173.065 174.900 0.114 0.000 1.389 240 G CA -0.920 44.317 45.100 0.229 0.000 1.050 240 G HN 0.698 nan 8.290 nan 0.000 0.522 241 P HA 0.470 nan 4.420 nan 0.000 0.276 241 P C -0.889 176.457 177.300 0.076 0.000 1.252 241 P CA -0.258 62.882 63.100 0.068 0.000 0.802 241 P CB 1.772 33.495 31.700 0.039 0.000 1.035 242 S N -0.585 115.153 115.700 0.062 0.000 2.537 242 S HA 0.290 4.760 4.470 0.000 0.000 0.270 242 S C 0.058 174.681 174.600 0.039 0.000 1.142 242 S CA -0.555 57.684 58.200 0.064 0.000 0.870 242 S CB 1.116 64.380 63.200 0.107 0.000 1.112 242 S HN 0.592 nan 8.310 nan 0.000 0.466 243 D N 2.304 122.727 120.400 0.038 0.000 2.340 243 D HA 0.084 4.725 4.640 0.000 0.000 0.220 243 D C 0.048 176.368 176.300 0.033 0.000 1.039 243 D CA 0.229 54.248 54.000 0.031 0.000 0.866 243 D CB 0.051 40.870 40.800 0.031 0.000 0.913 243 D HN 0.381 nan 8.370 nan 0.000 0.523 244 K N 0.354 120.777 120.400 0.038 0.000 2.295 244 K HA 0.385 4.705 4.320 0.000 0.000 0.270 244 K C 0.020 176.637 176.600 0.028 0.000 1.011 244 K CA -0.249 56.060 56.287 0.037 0.000 0.953 244 K CB 1.437 33.967 32.500 0.049 0.000 0.956 244 K HN 0.100 nan 8.250 nan 0.000 0.477 245 L N 2.015 123.252 121.223 0.024 0.000 2.342 245 L HA 0.515 4.856 4.340 0.000 0.000 0.271 245 L C -0.131 176.737 176.870 -0.003 0.000 1.008 245 L CA -0.989 53.864 54.840 0.022 0.000 0.818 245 L CB 1.857 43.935 42.059 0.032 0.000 1.296 245 L HN 0.561 nan 8.230 nan 0.000 0.427 246 R N 2.101 122.587 120.500 -0.022 0.000 2.387 246 R HA 0.850 5.191 4.340 0.000 0.000 0.314 246 R C -1.342 174.889 176.300 -0.115 0.000 0.958 246 R CA -0.243 55.801 56.100 -0.093 0.000 0.846 246 R CB 1.755 31.932 30.300 -0.205 0.000 1.147 246 R HN 0.786 nan 8.270 nan 0.000 0.447 247 A N 2.518 125.247 122.820 -0.151 0.000 2.515 247 A HA 0.628 4.949 4.320 0.000 0.000 0.296 247 A C -1.153 176.187 177.584 -0.406 0.000 1.094 247 A CA -0.728 51.119 52.037 -0.317 0.000 0.718 247 A CB 2.278 21.025 19.000 -0.422 0.000 1.307 247 A HN 0.649 nan 8.150 nan 0.000 0.408 248 T N 1.478 115.699 114.554 -0.557 0.000 2.786 248 T HA 0.597 4.947 4.350 0.000 0.000 0.283 248 T C -1.157 173.159 174.700 -0.640 0.000 0.992 248 T CA 0.169 62.020 62.100 -0.414 0.000 0.954 248 T CB 0.063 68.785 68.868 -0.242 0.000 0.934 248 T HN 0.323 nan 8.240 nan 0.000 0.440 249 F N 3.208 123.016 119.950 -0.238 0.000 2.436 249 F HA 0.536 5.063 4.527 0.000 0.000 0.340 249 F C 0.192 175.882 175.800 -0.184 0.000 1.113 249 F CA -1.338 56.404 58.000 -0.430 0.000 1.022 249 F CB 1.003 39.370 39.000 -1.055 0.000 1.128 249 F HN 0.245 nan 8.300 nan 0.000 0.466 250 I N 4.948 125.577 120.570 0.099 0.000 2.336 250 I HA 0.291 4.461 4.170 0.000 0.000 0.292 250 I C -0.411 175.876 176.117 0.282 0.000 0.991 250 I CA -0.751 60.638 61.300 0.149 0.000 1.227 250 I CB 1.272 39.309 38.000 0.062 0.000 1.366 250 I HN 0.491 nan 8.210 nan 0.000 0.466 251 L N 6.397 127.751 121.223 0.219 0.000 2.277 251 L HA 0.287 4.627 4.340 0.000 0.000 0.284 251 L C 0.773 177.677 176.870 0.057 0.000 1.028 251 L CA -0.511 54.409 54.840 0.134 0.000 0.835 251 L CB 1.400 43.533 42.059 0.124 0.000 1.215 251 L HN 0.683 nan 8.230 nan 0.000 0.425 252 T N -1.231 113.335 114.554 0.021 0.000 2.860 252 T HA 0.114 4.464 4.350 0.000 0.000 0.299 252 T C 1.254 175.949 174.700 -0.009 0.000 1.045 252 T CA -0.470 61.632 62.100 0.003 0.000 1.071 252 T CB 1.348 70.212 68.868 -0.008 0.000 0.985 252 T HN 0.629 nan 8.240 nan 0.000 0.537 253 R N 0.972 121.469 120.500 -0.004 0.000 2.103 253 R HA -0.180 4.160 4.340 0.000 0.000 0.242 253 R C 2.427 178.716 176.300 -0.019 0.000 1.142 253 R CA 1.769 57.866 56.100 -0.005 0.000 0.960 253 R CB -1.065 29.234 30.300 -0.001 0.000 0.858 253 R HN 0.867 nan 8.270 nan 0.000 0.439 254 A N 0.083 122.888 122.820 -0.026 0.000 1.898 254 A HA -0.086 4.234 4.320 0.000 0.000 0.216 254 A C 2.288 179.837 177.584 -0.058 0.000 1.181 254 A CA 1.519 53.534 52.037 -0.036 0.000 0.620 254 A CB -0.458 18.522 19.000 -0.034 0.000 0.819 254 A HN 0.230 nan 8.150 nan 0.000 0.442 255 V N 0.253 120.120 119.914 -0.078 0.000 2.358 255 V HA -0.250 3.870 4.120 0.000 0.000 0.246 255 V C 2.419 178.427 176.094 -0.143 0.000 1.047 255 V CA 1.936 64.154 62.300 -0.136 0.000 1.035 255 V CB -0.697 31.021 31.823 -0.176 0.000 0.658 255 V HN 0.564 nan 8.190 nan 0.000 0.452 256 I N 0.551 121.066 120.570 -0.092 0.000 2.208 256 I HA -0.249 3.921 4.170 0.000 0.000 0.245 256 I C 2.382 178.483 176.117 -0.028 0.000 1.097 256 I CA 1.514 62.782 61.300 -0.054 0.000 1.363 256 I CB -0.521 37.475 38.000 -0.006 0.000 1.051 256 I HN 0.357 nan 8.210 nan 0.000 0.413 257 N N 0.585 119.269 118.700 -0.026 0.000 2.166 257 N HA -0.180 4.560 4.740 0.000 0.000 0.186 257 N C 1.852 177.350 175.510 -0.021 0.000 1.019 257 N CA 1.199 54.240 53.050 -0.015 0.000 0.856 257 N CB -0.252 38.226 38.487 -0.015 0.000 0.993 257 N HN 0.489 nan 8.380 nan 0.000 0.426 258 Q N 0.280 120.051 119.800 -0.048 0.000 2.079 258 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 258 Q C 2.183 178.151 176.000 -0.054 0.000 0.974 258 Q CA 0.780 56.549 55.803 -0.057 0.000 0.840 258 Q CB -0.085 28.601 28.738 -0.088 0.000 0.898 258 Q HN 0.344 nan 8.270 nan 0.000 0.430 259 L N 0.679 121.848 121.223 -0.090 0.000 2.046 259 L HA -0.205 4.135 4.340 0.000 0.000 0.208 259 L C 2.557 179.524 176.870 0.162 0.000 1.077 259 L CA 1.205 56.011 54.840 -0.057 0.000 0.747 259 L CB -0.369 41.553 42.059 -0.229 0.000 0.896 259 L HN 0.158 nan 8.230 nan 0.000 0.432 260 K N -0.008 120.456 120.400 0.106 0.000 2.057 260 K HA -0.215 4.106 4.320 0.000 0.000 0.207 260 K C 1.699 178.340 176.600 0.069 0.000 1.049 260 K CA 1.770 58.117 56.287 0.099 0.000 0.931 260 K CB -0.006 32.526 32.500 0.053 0.000 0.714 260 K HN 0.239 nan 8.250 nan 0.000 0.440 261 D N 0.062 120.487 120.400 0.042 0.000 2.144 261 D HA -0.151 4.489 4.640 0.000 0.000 0.199 261 D C 1.994 178.318 176.300 0.040 0.000 0.984 261 D CA 0.954 54.969 54.000 0.026 0.000 0.834 261 D CB -0.056 40.748 40.800 0.008 0.000 0.955 261 D HN 0.076 nan 8.370 nan 0.000 0.465 262 R N 0.538 121.078 120.500 0.067 0.000 2.081 262 R HA -0.069 4.271 4.340 0.000 0.000 0.235 262 R C 2.158 178.515 176.300 0.095 0.000 1.131 262 R CA 0.768 56.921 56.100 0.089 0.000 0.960 262 R CB -0.662 29.716 30.300 0.131 0.000 0.856 262 R HN 0.026 nan 8.270 nan 0.000 0.436 263 V N 0.626 120.610 119.914 0.117 0.000 2.295 263 V HA -0.227 3.893 4.120 0.000 0.000 0.246 263 V C 2.234 178.334 176.094 0.009 0.000 1.049 263 V CA 1.872 64.191 62.300 0.032 0.000 1.024 263 V CB -0.455 31.363 31.823 -0.008 0.000 0.648 263 V HN 0.280 nan 8.190 nan 0.000 0.447 264 L N 0.025 121.259 121.223 0.018 0.000 2.141 264 L HA -0.106 4.234 4.340 0.000 0.000 0.209 264 L C 2.634 179.505 176.870 0.003 0.000 1.094 264 L CA 1.374 56.217 54.840 0.005 0.000 0.763 264 L CB -0.721 41.340 42.059 0.004 0.000 0.908 264 L HN 0.345 nan 8.230 nan 0.000 0.437 265 A N -0.413 122.412 122.820 0.010 0.000 1.897 265 A HA -0.230 4.090 4.320 0.000 0.000 0.215 265 A C 2.257 179.842 177.584 0.003 0.000 1.181 265 A CA 1.574 53.615 52.037 0.006 0.000 0.620 265 A CB -0.395 18.611 19.000 0.010 0.000 0.821 265 A HN 0.442 nan 8.150 nan 0.000 0.443 266 Q N -0.893 118.910 119.800 0.005 0.000 2.212 266 Q HA 0.149 4.489 4.340 0.000 0.000 0.199 266 Q C -0.063 175.930 176.000 -0.012 0.000 0.950 266 Q CA 0.718 56.520 55.803 -0.002 0.000 0.863 266 Q CB 0.020 28.760 28.738 0.002 0.000 0.944 266 Q HN 0.539 nan 8.270 nan 0.000 0.465 267 L N 2.157 123.371 121.223 -0.015 0.000 2.556 267 L HA 0.351 4.691 4.340 0.000 0.000 0.243 267 L C -1.954 174.906 176.870 -0.017 0.000 1.331 267 L CA -1.351 53.477 54.840 -0.021 0.000 0.927 267 L CB 1.392 43.431 42.059 -0.033 0.000 1.219 267 L HN 0.083 nan 8.230 nan 0.000 0.490 268 P HA -0.080 nan 4.420 nan 0.000 0.230 268 P C 1.022 178.313 177.300 -0.014 0.000 1.158 268 P CA 0.953 64.046 63.100 -0.012 0.000 0.769 268 P CB 0.126 31.820 31.700 -0.009 0.000 0.807 269 T N -3.945 110.598 114.554 -0.018 0.000 3.129 269 T HA 0.226 4.576 4.350 0.000 0.000 0.267 269 T C 0.421 175.102 174.700 -0.031 0.000 1.018 269 T CA -0.563 61.524 62.100 -0.023 0.000 0.903 269 T CB -0.640 68.214 68.868 -0.022 0.000 1.067 269 T HN -0.148 nan 8.240 nan 0.000 0.549 270 L N 2.539 123.747 121.223 -0.025 0.000 2.534 270 L HA 0.287 4.627 4.340 0.000 0.000 0.271 270 L C 1.214 178.075 176.870 -0.015 0.000 1.178 270 L CA 0.444 55.273 54.840 -0.020 0.000 0.907 270 L CB 0.194 42.248 42.059 -0.008 0.000 1.164 270 L HN 0.207 nan 8.230 nan 0.000 0.482 271 E N 3.775 123.949 120.200 -0.043 0.000 2.274 271 E HA -0.148 4.203 4.350 0.000 0.000 0.194 271 E C -0.668 176.005 176.600 0.121 0.000 0.996 271 E CA 0.897 57.264 56.400 -0.056 0.000 0.840 271 E CB 0.159 29.627 29.700 -0.387 0.000 0.772 271 E HN 0.631 nan 8.360 nan 0.000 0.491 272 Y N -0.019 120.306 120.300 0.043 0.000 2.331 272 Y HA 0.312 4.862 4.550 0.000 0.000 0.326 272 Y C -1.485 174.457 175.900 0.069 0.000 1.020 272 Y CA -0.860 57.302 58.100 0.104 0.000 1.136 272 Y CB 1.300 39.867 38.460 0.179 0.000 1.157 272 Y HN -0.374 nan 8.280 nan 0.000 0.444 273 V N 5.408 125.246 119.914 -0.127 0.000 2.524 273 V HA 0.586 4.706 4.120 0.000 0.000 0.297 273 V C -0.807 175.209 176.094 -0.129 0.000 1.035 273 V CA -0.541 61.747 62.300 -0.021 0.000 0.867 273 V CB 1.527 33.341 31.823 -0.015 0.000 1.004 273 V HN 0.770 nan 8.190 nan 0.000 0.426 274 S N 2.345 118.063 115.700 0.030 0.000 2.667 274 S HA 0.536 5.006 4.470 0.000 0.000 0.292 274 S C 0.890 175.556 174.600 0.109 0.000 1.126 274 S CA -0.097 58.132 58.200 0.048 0.000 0.881 274 S CB 1.932 65.225 63.200 0.154 0.000 1.132 274 S HN 0.417 nan 8.310 nan 0.000 0.492 275 S N 0.194 115.956 115.700 0.103 0.000 2.374 275 S HA -0.085 4.385 4.470 0.000 0.000 0.227 275 S C 1.261 175.947 174.600 0.142 0.000 1.037 275 S CA 1.840 60.105 58.200 0.108 0.000 1.024 275 S CB -0.774 62.485 63.200 0.098 0.000 0.861 275 S HN 0.639 nan 8.310 nan 0.000 0.456 276 F N 2.608 122.578 119.950 0.033 0.000 2.113 276 F HA -0.163 4.364 4.527 0.000 0.000 0.297 276 F C 2.767 178.547 175.800 -0.035 0.000 1.103 276 F CA 1.886 59.879 58.000 -0.010 0.000 1.248 276 F CB -1.026 37.943 39.000 -0.052 0.000 0.999 276 F HN 0.311 nan 8.300 nan 0.000 0.475 277 T N -2.126 112.465 114.554 0.061 0.000 2.788 277 T HA -0.147 4.204 4.350 0.000 0.000 0.268 277 T C 2.030 176.704 174.700 -0.043 0.000 1.044 277 T CA 1.538 63.614 62.100 -0.041 0.000 1.139 277 T CB -1.251 67.722 68.868 0.176 0.000 0.867 277 T HN 0.134 nan 8.240 nan 0.000 0.454 278 V N 2.028 121.973 119.914 0.053 0.000 2.358 278 V HA -0.020 4.100 4.120 0.000 0.000 0.246 278 V C 3.258 179.477 176.094 0.208 0.000 1.047 278 V CA 1.521 63.929 62.300 0.179 0.000 1.035 278 V CB -1.392 30.559 31.823 0.214 0.000 0.658 278 V HN 0.706 nan 8.190 nan 0.000 0.452 279 A N -0.980 121.869 122.820 0.048 0.000 1.877 279 A HA -0.275 4.046 4.320 0.000 0.000 0.216 279 A C 2.381 179.968 177.584 0.005 0.000 1.186 279 A CA 2.277 54.338 52.037 0.040 0.000 0.620 279 A CB -1.223 17.761 19.000 -0.027 0.000 0.822 279 A HN 0.578 nan 8.150 nan 0.000 0.443 280 C N -1.058 118.093 119.300 -0.249 0.000 2.413 280 C HA -0.015 4.445 4.460 0.000 0.000 0.276 280 C C 3.344 178.175 174.990 -0.264 0.000 1.248 280 C CA 0.935 59.752 59.018 -0.335 0.000 1.742 280 C CB -1.406 26.007 27.740 -0.546 0.000 2.017 280 C HN 0.703 nan 8.230 nan 0.000 0.481 281 A N -1.063 121.730 122.820 -0.045 0.000 1.902 281 A HA -0.221 4.099 4.320 0.000 0.000 0.217 281 A C 1.995 179.768 177.584 0.315 0.000 1.181 281 A CA 1.820 53.920 52.037 0.105 0.000 0.623 281 A CB -0.959 18.002 19.000 -0.066 0.000 0.818 281 A HN 0.665 nan 8.150 nan 0.000 0.443 282 Y N -0.357 120.147 120.300 0.340 0.000 2.145 282 Y HA -0.162 4.388 4.550 0.001 0.000 0.286 282 Y C 2.056 178.021 175.900 0.109 0.000 1.145 282 Y CA 1.838 60.047 58.100 0.181 0.000 1.148 282 Y CB -0.293 38.107 38.460 -0.101 0.000 0.981 282 Y HN 0.268 nan 8.280 nan 0.000 0.507 283 I N -0.263 120.414 120.570 0.179 0.000 2.315 283 I HA -0.285 3.885 4.170 0.000 0.000 0.248 283 I C 2.407 178.656 176.117 0.220 0.000 1.117 283 I CA 1.322 62.747 61.300 0.209 0.000 1.404 283 I CB -0.638 37.563 38.000 0.335 0.000 1.071 283 I HN 0.538 nan 8.210 nan 0.000 0.419 284 W N -0.010 121.171 121.300 -0.198 0.000 2.335 284 W HA -0.328 4.333 4.660 0.000 0.000 0.311 284 W C 2.753 179.193 176.519 -0.132 0.000 1.213 284 W CA 1.042 58.228 57.345 -0.264 0.000 1.274 284 W CB -0.167 28.922 29.460 -0.618 0.000 1.148 284 W HN 0.162 nan 8.180 nan 0.000 0.498 285 S N -0.404 115.244 115.700 -0.087 0.000 2.382 285 S HA -0.235 4.235 4.470 0.000 0.000 0.228 285 S C 1.708 176.162 174.600 -0.243 0.000 1.027 285 S CA 1.738 59.786 58.200 -0.252 0.000 0.991 285 S CB -0.854 62.208 63.200 -0.229 0.000 0.823 285 S HN 0.423 nan 8.310 nan 0.000 0.469 286 C N 0.984 120.098 119.300 -0.309 0.000 2.429 286 C HA 0.033 4.493 4.460 0.000 0.000 0.277 286 C C 2.406 177.357 174.990 -0.066 0.000 1.262 286 C CA 0.502 59.302 59.018 -0.364 0.000 1.733 286 C CB -1.435 25.946 27.740 -0.598 0.000 2.010 286 C HN 0.619 nan 8.230 nan 0.000 0.483 287 I N 1.429 122.140 120.570 0.235 0.000 2.226 287 I HA -0.213 3.957 4.170 0.000 0.000 0.245 287 I C 2.753 179.014 176.117 0.239 0.000 1.100 287 I CA 1.540 63.084 61.300 0.407 0.000 1.374 287 I CB -0.531 37.773 38.000 0.506 0.000 1.057 287 I HN 0.290 nan 8.210 nan 0.000 0.413 288 A N 1.076 123.965 122.820 0.115 0.000 1.877 288 A HA -0.241 4.080 4.320 0.000 0.000 0.216 288 A C 2.293 179.871 177.584 -0.010 0.000 1.186 288 A CA 1.795 53.830 52.037 -0.004 0.000 0.620 288 A CB -0.466 18.412 19.000 -0.204 0.000 0.822 288 A HN 0.325 nan 8.150 nan 0.000 0.443 289 K N -0.299 120.072 120.400 -0.048 0.000 2.057 289 K HA -0.114 4.206 4.320 0.000 0.000 0.207 289 K C 2.444 179.050 176.600 0.011 0.000 1.049 289 K CA 1.444 57.703 56.287 -0.047 0.000 0.931 289 K CB -0.269 32.169 32.500 -0.104 0.000 0.714 289 K HN 0.452 nan 8.250 nan 0.000 0.440 290 S N 0.603 116.341 115.700 0.064 0.000 2.368 290 S HA -0.108 4.362 4.470 0.000 0.000 0.225 290 S C 2.028 176.707 174.600 0.131 0.000 1.030 290 S CA 0.987 59.276 58.200 0.149 0.000 0.999 290 S CB 0.015 63.429 63.200 0.356 0.000 0.844 290 S HN 0.168 nan 8.310 nan 0.000 0.459 291 R N 1.015 121.591 120.500 0.127 0.000 2.093 291 R HA 0.116 4.457 4.340 0.000 0.000 0.224 291 R C 0.799 177.143 176.300 0.073 0.000 1.101 291 R CA 0.730 56.895 56.100 0.108 0.000 0.979 291 R CB -1.281 29.096 30.300 0.128 0.000 0.877 291 R HN 0.561 nan 8.270 nan 0.000 0.441 292 N N 1.785 120.517 118.700 0.052 0.000 2.716 292 N HA -0.160 4.580 4.740 0.000 0.000 0.250 292 N C -0.602 174.928 175.510 0.034 0.000 1.033 292 N CA 0.972 54.041 53.050 0.030 0.000 0.727 292 N CB -0.693 37.810 38.487 0.027 0.000 0.950 292 N HN 0.454 nan 8.380 nan 0.000 0.541 293 D N -1.226 119.200 120.400 0.044 0.000 2.466 293 D HA 0.292 4.932 4.640 0.000 0.000 0.271 293 D C 0.903 177.226 176.300 0.038 0.000 1.193 293 D CA -0.014 54.015 54.000 0.049 0.000 1.103 293 D CB 0.160 41.003 40.800 0.071 0.000 1.184 293 D HN 0.267 nan 8.370 nan 0.000 0.593 294 K N -1.789 118.640 120.400 0.048 0.000 2.312 294 K HA 0.326 4.647 4.320 0.000 0.000 0.206 294 K C -0.179 176.449 176.600 0.046 0.000 1.121 294 K CA -0.171 56.139 56.287 0.039 0.000 0.923 294 K CB 0.628 33.151 32.500 0.038 0.000 1.162 294 K HN 0.142 nan 8.250 nan 0.000 0.478 295 L N 1.433 122.700 121.223 0.074 0.000 2.464 295 L HA 0.311 4.651 4.340 0.000 0.000 0.266 295 L C -1.959 175.007 176.870 0.160 0.000 0.965 295 L CA -0.284 54.614 54.840 0.097 0.000 0.833 295 L CB 2.116 44.225 42.059 0.084 0.000 1.296 295 L HN 0.021 nan 8.230 nan 0.000 0.405 296 Q N 4.130 124.072 119.800 0.236 0.000 2.394 296 Q HA 0.596 4.936 4.340 0.000 0.000 0.273 296 Q C -1.617 174.681 176.000 0.496 0.000 1.089 296 Q CA -0.868 55.185 55.803 0.416 0.000 0.812 296 Q CB 3.362 32.479 28.738 0.631 0.000 1.353 296 Q HN 0.700 nan 8.270 nan 0.000 0.438 297 L N 2.107 123.546 121.223 0.361 0.000 2.346 297 L HA 0.685 5.026 4.340 0.000 0.000 0.276 297 L C -1.731 175.158 176.870 0.032 0.000 1.006 297 L CA -0.708 54.276 54.840 0.240 0.000 0.817 297 L CB 1.220 43.385 42.059 0.176 0.000 1.272 297 L HN 0.652 nan 8.230 nan 0.000 0.421 298 F N 3.753 123.504 119.950 -0.331 0.000 2.557 298 F HA 0.807 5.334 4.527 0.000 0.000 0.316 298 F C -0.226 175.374 175.800 -0.333 0.000 1.141 298 F CA -0.195 57.423 58.000 -0.637 0.000 0.922 298 F CB 1.924 39.851 39.000 -1.789 0.000 1.194 298 F HN 0.519 nan 8.300 nan 0.000 0.443 299 G N 3.853 112.288 108.800 -0.609 0.000 2.695 299 G HA2 0.715 4.675 3.960 0.000 0.000 0.290 299 G HA3 0.715 4.675 3.960 0.000 0.000 0.290 299 G C -2.093 171.932 174.900 -1.458 0.000 1.410 299 G CA -0.756 43.828 45.100 -0.859 0.000 0.844 299 G HN 0.826 nan 8.290 nan 0.000 0.478 300 F N -1.844 117.154 119.950 -1.587 0.000 2.693 300 F HA 0.800 5.327 4.527 0.000 0.000 0.309 300 F C -2.936 172.562 175.800 -0.503 0.000 1.129 300 F CA -2.607 54.758 58.000 -1.059 0.000 0.948 300 F CB 1.286 40.151 39.000 -0.225 0.000 1.315 300 F HN 0.441 nan 8.300 nan 0.000 0.447 301 P HA 0.537 nan 4.420 nan 0.000 0.279 301 P C -0.964 176.484 177.300 0.247 0.000 1.252 301 P CA -0.208 63.066 63.100 0.290 0.000 0.811 301 P CB 2.111 34.027 31.700 0.359 0.000 1.035 302 I N 0.822 121.518 120.570 0.209 0.000 2.499 302 I HA 0.208 4.378 4.170 0.000 0.000 0.288 302 I C -0.037 176.135 176.117 0.092 0.000 1.048 302 I CA -0.804 60.597 61.300 0.168 0.000 1.062 302 I CB 1.878 40.032 38.000 0.258 0.000 1.238 302 I HN 0.218 nan 8.210 nan 0.000 0.426 303 D N 5.612 126.030 120.400 0.030 0.000 2.358 303 D HA 0.108 4.748 4.640 0.000 0.000 0.258 303 D C 0.850 177.111 176.300 -0.064 0.000 1.223 303 D CA 0.345 54.326 54.000 -0.033 0.000 0.886 303 D CB 0.894 41.671 40.800 -0.039 0.000 1.120 303 D HN 0.404 nan 8.370 nan 0.000 0.482 304 R N 2.950 123.346 120.500 -0.174 0.000 2.300 304 R HA 0.136 4.476 4.340 0.000 0.000 0.199 304 R C 1.930 178.102 176.300 -0.213 0.000 0.920 304 R CA -0.099 55.848 56.100 -0.255 0.000 1.046 304 R CB 0.373 30.415 30.300 -0.430 0.000 0.984 304 R HN 0.411 nan 8.270 nan 0.000 0.493 305 R N 0.813 121.201 120.500 -0.187 0.000 2.122 305 R HA -0.192 4.149 4.340 0.000 0.000 0.236 305 R C 2.178 178.424 176.300 -0.090 0.000 1.129 305 R CA 2.156 58.165 56.100 -0.152 0.000 0.925 305 R CB -0.452 29.790 30.300 -0.097 0.000 0.850 305 R HN 0.161 nan 8.270 nan 0.000 0.431 306 A N 1.114 123.904 122.820 -0.051 0.000 2.067 306 A HA -0.060 4.260 4.320 0.000 0.000 0.219 306 A C 0.859 178.441 177.584 -0.003 0.000 1.158 306 A CA 0.819 52.845 52.037 -0.018 0.000 0.661 306 A CB -0.135 18.864 19.000 -0.001 0.000 0.801 306 A HN 0.082 nan 8.150 nan 0.000 0.452 310 P HA 0.493 nan 4.420 nan 0.000 0.276 310 P C -2.619 174.692 177.300 0.018 0.000 1.252 310 P CA -1.196 61.925 63.100 0.034 0.000 0.802 310 P CB -0.204 31.512 31.700 0.027 0.000 1.035 311 P HA 0.087 nan 4.420 nan 0.000 0.266 311 P C -0.268 177.015 177.300 -0.028 0.000 1.195 311 P CA 0.191 63.285 63.100 -0.010 0.000 0.768 311 P CB 0.204 31.903 31.700 -0.001 0.000 0.838 312 I N 4.641 125.174 120.570 -0.062 0.000 2.342 312 I HA 0.231 4.401 4.170 0.000 0.000 0.291 312 I C -1.997 174.098 176.117 -0.036 0.000 1.010 312 I CA -2.975 58.268 61.300 -0.095 0.000 1.308 312 I CB 0.531 38.392 38.000 -0.232 0.000 1.400 312 I HN 0.164 nan 8.210 nan 0.000 0.488 313 P HA 0.091 nan 4.420 nan 0.000 0.266 313 P C 1.000 178.335 177.300 0.059 0.000 1.195 313 P CA 0.085 63.206 63.100 0.035 0.000 0.768 313 P CB 0.459 32.191 31.700 0.053 0.000 0.838 314 T N 1.820 116.400 114.554 0.043 0.000 2.685 314 T HA -0.232 4.119 4.350 0.000 0.000 0.268 314 T C 1.616 176.365 174.700 0.083 0.000 1.034 314 T CA 2.101 64.232 62.100 0.052 0.000 1.149 314 T CB -0.572 68.323 68.868 0.044 0.000 0.860 314 T HN 0.526 nan 8.240 nan 0.000 0.449 315 A N 0.190 123.057 122.820 0.077 0.000 2.235 315 A HA 0.160 4.480 4.320 0.000 0.000 0.208 315 A C 0.733 178.361 177.584 0.075 0.000 1.172 315 A CA -0.269 51.810 52.037 0.069 0.000 0.786 315 A CB -0.885 18.131 19.000 0.028 0.000 0.804 315 A HN 0.591 nan 8.150 nan 0.000 0.479 316 Y N -0.018 120.279 120.300 -0.004 0.000 2.805 316 Y HA 0.138 4.689 4.550 0.000 0.000 0.331 316 Y C -0.247 175.674 175.900 0.036 0.000 1.241 316 Y CA -0.390 57.715 58.100 0.009 0.000 1.546 316 Y CB -0.216 38.238 38.460 -0.010 0.000 1.248 316 Y HN 0.247 nan 8.280 nan 0.000 0.559 317 F N 6.874 126.393 119.950 -0.719 0.000 2.411 317 F HA 0.564 5.092 4.527 0.000 0.000 0.355 317 F C 0.519 175.920 175.800 -0.664 0.000 1.117 317 F CA 0.898 58.596 58.000 -0.503 0.000 1.139 317 F CB 0.170 38.951 39.000 -0.366 0.000 1.120 317 F HN 0.842 nan 8.300 nan 0.000 0.493 318 G N 4.830 113.268 108.800 -0.602 0.000 2.293 318 G HA2 -0.100 3.860 3.960 0.000 0.000 0.282 318 G HA3 -0.100 3.860 3.960 0.000 0.000 0.282 318 G C -1.736 173.102 174.900 -0.103 0.000 1.299 318 G CA -1.190 43.746 45.100 -0.272 0.000 1.018 318 G HN 0.607 nan 8.290 nan 0.000 0.478 319 N N -0.614 118.110 118.700 0.040 0.000 2.479 319 N HA 0.482 5.223 4.740 0.000 0.000 0.285 319 N C -0.988 174.449 175.510 -0.121 0.000 1.075 319 N CA 0.238 53.318 53.050 0.049 0.000 0.967 319 N CB 1.720 40.335 38.487 0.213 0.000 1.137 319 N HN 0.808 nan 8.380 nan 0.000 0.472 320 C N 3.336 122.431 119.300 -0.342 0.000 3.493 320 C HA 0.350 4.810 4.460 0.000 0.000 0.228 320 C C -1.077 173.511 174.990 -0.670 0.000 1.227 320 C CA -0.339 58.090 59.018 -0.982 0.000 1.291 320 C CB -1.413 25.920 27.740 -0.678 0.000 1.820 320 C HN 0.413 nan 8.230 nan 0.000 0.547 321 V N 3.004 122.641 119.914 -0.461 0.000 2.604 321 V HA 0.932 5.052 4.120 0.000 0.000 0.305 321 V C 0.785 176.922 176.094 0.071 0.000 1.043 321 V CA 0.110 62.377 62.300 -0.054 0.000 0.888 321 V CB 1.706 33.654 31.823 0.209 0.000 0.995 321 V HN 0.743 nan 8.190 nan 0.000 0.429 322 G N 1.477 110.343 108.800 0.111 0.000 3.016 322 G HA2 0.886 4.846 3.960 0.000 0.000 0.270 322 G HA3 0.886 4.846 3.960 0.000 0.000 0.270 322 G C -0.407 174.646 174.900 0.255 0.000 1.352 322 G CA -0.446 44.781 45.100 0.212 0.000 1.060 322 G HN 1.200 nan 8.290 nan 0.000 0.538 323 G N -2.430 106.530 108.800 0.266 0.000 2.692 323 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 323 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 323 G C -1.786 173.139 174.900 0.043 0.000 1.423 323 G CA -0.190 45.062 45.100 0.252 0.000 0.843 323 G HN 1.220 nan 8.290 nan 0.000 0.486 324 C N 0.239 119.365 119.300 -0.291 0.000 2.783 324 C HA 0.959 5.419 4.460 0.000 0.000 0.312 324 C C -0.086 174.604 174.990 -0.500 0.000 1.182 324 C CA 0.502 59.264 59.018 -0.428 0.000 1.432 324 C CB 0.480 27.827 27.740 -0.656 0.000 1.933 324 C HN 1.620 nan 8.230 nan 0.000 0.473 325 A N 3.096 125.818 122.820 -0.163 0.000 2.556 325 A HA 1.011 5.332 4.320 0.000 0.000 0.294 325 A C -0.896 176.720 177.584 0.053 0.000 1.091 325 A CA 0.095 52.109 52.037 -0.039 0.000 0.704 325 A CB 1.513 20.614 19.000 0.169 0.000 1.300 325 A HN 2.180 nan 8.150 nan 0.000 0.406 326 A N 0.407 123.306 122.820 0.131 0.000 2.454 326 A HA 0.864 5.185 4.320 0.000 0.000 0.302 326 A C -1.096 176.653 177.584 0.274 0.000 1.079 326 A CA -0.438 51.721 52.037 0.203 0.000 0.731 326 A CB 0.957 20.120 19.000 0.273 0.000 1.299 326 A HN 0.826 nan 8.150 nan 0.000 0.413 327 I N 0.586 121.310 120.570 0.257 0.000 2.533 327 I HA 0.688 4.858 4.170 0.000 0.000 0.290 327 I C 0.071 176.328 176.117 0.232 0.000 1.056 327 I CA -0.336 61.124 61.300 0.267 0.000 1.057 327 I CB 2.215 40.319 38.000 0.173 0.000 1.240 327 I HN 0.861 nan 8.210 nan 0.000 0.423 328 A N 5.181 128.143 122.820 0.237 0.000 2.574 328 A HA 0.598 4.918 4.320 0.000 0.000 0.297 328 A C -1.140 176.472 177.584 0.048 0.000 1.062 328 A CA -0.859 51.235 52.037 0.095 0.000 0.686 328 A CB 1.438 20.443 19.000 0.008 0.000 1.285 328 A HN 0.634 nan 8.150 nan 0.000 0.403 329 K N 0.806 121.210 120.400 0.007 0.000 2.448 329 K HA 0.217 4.537 4.320 0.000 0.000 0.278 329 K C 0.845 177.408 176.600 -0.062 0.000 1.009 329 K CA 0.380 56.662 56.287 -0.007 0.000 0.995 329 K CB 0.532 33.026 32.500 -0.010 0.000 0.917 329 K HN 0.708 nan 8.250 nan 0.000 0.481 330 T N 1.941 116.468 114.554 -0.046 0.000 2.720 330 T HA -0.175 4.175 4.350 0.000 0.000 0.268 330 T C 1.600 176.237 174.700 -0.105 0.000 1.037 330 T CA 1.756 63.805 62.100 -0.084 0.000 1.144 330 T CB -0.267 68.588 68.868 -0.023 0.000 0.864 330 T HN 0.721 nan 8.240 nan 0.000 0.444 331 N N 2.072 120.731 118.700 -0.068 0.000 2.272 331 N HA -0.102 4.638 4.740 0.000 0.000 0.185 331 N C 1.659 177.117 175.510 -0.087 0.000 1.014 331 N CA 0.982 53.993 53.050 -0.066 0.000 0.870 331 N CB -0.662 37.800 38.487 -0.041 0.000 0.975 331 N HN 0.395 nan 8.380 nan 0.000 0.433 332 L N -0.113 121.048 121.223 -0.104 0.000 2.554 332 L HA 0.161 4.501 4.340 0.000 0.000 0.226 332 L C 1.761 178.523 176.870 -0.180 0.000 1.137 332 L CA 0.252 55.021 54.840 -0.118 0.000 0.863 332 L CB -0.092 41.907 42.059 -0.100 0.000 0.985 332 L HN 0.081 nan 8.230 nan 0.000 0.451 333 L N -0.728 120.349 121.223 -0.243 0.000 2.616 333 L HA 0.233 4.574 4.340 0.000 0.000 0.229 333 L C 0.700 177.409 176.870 -0.268 0.000 1.110 333 L CA -0.086 54.535 54.840 -0.365 0.000 0.884 333 L CB 0.513 42.201 42.059 -0.619 0.000 1.115 333 L HN 0.094 nan 8.230 nan 0.000 0.481 334 I N 0.265 120.727 120.570 -0.180 0.000 2.472 334 I HA 0.423 4.593 4.170 0.000 0.000 0.290 334 I C 1.076 177.131 176.117 -0.103 0.000 1.016 334 I CA 0.177 61.395 61.300 -0.137 0.000 1.348 334 I CB 0.918 38.857 38.000 -0.102 0.000 1.417 334 I HN 0.194 nan 8.210 nan 0.000 0.521 335 G N 5.132 113.873 108.800 -0.097 0.000 2.741 335 G HA2 -0.241 3.719 3.960 0.000 0.000 0.222 335 G HA3 -0.241 3.719 3.960 0.000 0.000 0.222 335 G C 0.373 175.261 174.900 -0.019 0.000 1.364 335 G CA -0.125 44.937 45.100 -0.062 0.000 0.866 335 G HN 0.659 nan 8.290 nan 0.000 0.555 336 K N 0.005 120.407 120.400 0.003 0.000 2.057 336 K HA -0.074 4.246 4.320 0.000 0.000 0.207 336 K C 2.308 178.960 176.600 0.087 0.000 1.049 336 K CA 1.768 58.089 56.287 0.057 0.000 0.931 336 K CB -0.135 32.383 32.500 0.029 0.000 0.714 336 K HN 0.471 nan 8.250 nan 0.000 0.440 337 E N -0.006 120.208 120.200 0.023 0.000 2.150 337 E HA -0.097 4.253 4.350 0.000 0.000 0.193 337 E C 2.143 178.722 176.600 -0.034 0.000 0.985 337 E CA 1.010 57.408 56.400 -0.002 0.000 0.814 337 E CB -0.288 29.399 29.700 -0.022 0.000 0.752 337 E HN 0.454 nan 8.360 nan 0.000 0.466 338 G N 0.722 109.494 108.800 -0.047 0.000 2.418 338 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 338 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 338 G C 1.487 176.318 174.900 -0.116 0.000 1.158 338 G CA 0.605 45.637 45.100 -0.114 0.000 0.771 338 G HN 0.321 nan 8.290 nan 0.000 0.545 339 F N 1.603 121.466 119.950 -0.146 0.000 2.134 339 F HA -0.068 4.459 4.527 0.000 0.000 0.299 339 F C 2.308 178.068 175.800 -0.067 0.000 1.097 339 F CA 0.924 58.861 58.000 -0.105 0.000 1.264 339 F CB -0.049 38.937 39.000 -0.024 0.000 1.001 339 F HN 0.018 nan 8.300 nan 0.000 0.479 340 I N 0.503 120.891 120.570 -0.303 0.000 2.179 340 I HA -0.252 3.919 4.170 0.000 0.000 0.242 340 I C 2.365 178.306 176.117 -0.293 0.000 1.088 340 I CA 1.747 62.832 61.300 -0.357 0.000 1.357 340 I CB -2.014 35.923 38.000 -0.106 0.000 1.051 340 I HN 0.180 nan 8.210 nan 0.000 0.409 341 T N 1.548 115.980 114.554 -0.204 0.000 2.720 341 T HA -0.139 4.211 4.350 0.000 0.000 0.268 341 T C 2.080 176.673 174.700 -0.179 0.000 1.037 341 T CA 1.670 63.672 62.100 -0.163 0.000 1.144 341 T CB -0.344 68.438 68.868 -0.145 0.000 0.864 341 T HN 0.462 nan 8.240 nan 0.000 0.444 342 A N 1.468 124.133 122.820 -0.258 0.000 1.902 342 A HA 0.113 4.433 4.320 0.000 0.000 0.217 342 A C 2.656 180.181 177.584 -0.099 0.000 1.181 342 A CA 1.922 53.839 52.037 -0.201 0.000 0.623 342 A CB -1.139 17.674 19.000 -0.312 0.000 0.818 342 A HN 0.517 nan 8.150 nan 0.000 0.443 343 A N -0.421 122.225 122.820 -0.290 0.000 1.933 343 A HA -0.159 4.161 4.320 0.000 0.000 0.218 343 A C 2.138 179.666 177.584 -0.093 0.000 1.175 343 A CA 1.965 53.856 52.037 -0.243 0.000 0.628 343 A CB -0.448 18.258 19.000 -0.490 0.000 0.814 343 A HN 0.560 nan 8.150 nan 0.000 0.444 344 K N -0.284 120.054 120.400 -0.105 0.000 2.002 344 K HA -0.098 4.222 4.320 0.000 0.000 0.209 344 K C 1.901 178.512 176.600 0.018 0.000 1.048 344 K CA 1.589 57.853 56.287 -0.038 0.000 0.930 344 K CB -0.318 32.149 32.500 -0.055 0.000 0.714 344 K HN 0.487 nan 8.250 nan 0.000 0.438 345 L N 0.707 121.950 121.223 0.033 0.000 2.056 345 L HA -0.154 4.186 4.340 0.000 0.000 0.207 345 L C 2.437 179.386 176.870 0.132 0.000 1.078 345 L CA 0.916 55.809 54.840 0.088 0.000 0.749 345 L CB -0.351 41.780 42.059 0.120 0.000 0.901 345 L HN 0.217 nan 8.230 nan 0.000 0.433 346 I N -0.023 120.643 120.570 0.160 0.000 2.142 346 I HA -0.227 3.943 4.170 0.000 0.000 0.240 346 I C 2.671 178.895 176.117 0.177 0.000 1.078 346 I CA 1.573 62.997 61.300 0.206 0.000 1.343 346 I CB -0.930 37.189 38.000 0.197 0.000 1.046 346 I HN 0.274 nan 8.210 nan 0.000 0.405 347 G N 0.314 109.205 108.800 0.151 0.000 2.446 347 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 347 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 347 G C 1.513 176.506 174.900 0.154 0.000 1.168 347 G CA 0.780 45.995 45.100 0.192 0.000 0.771 347 G HN 0.420 nan 8.290 nan 0.000 0.551 348 E N 0.588 120.851 120.200 0.105 0.000 2.058 348 E HA -0.143 4.207 4.350 0.000 0.000 0.194 348 E C 2.537 179.191 176.600 0.091 0.000 0.997 348 E CA 1.191 57.641 56.400 0.083 0.000 0.801 348 E CB -0.105 29.625 29.700 0.050 0.000 0.746 348 E HN 0.301 nan 8.360 nan 0.000 0.450 349 N N 0.557 119.303 118.700 0.076 0.000 2.188 349 N HA -0.118 4.622 4.740 0.000 0.000 0.184 349 N C 1.659 177.165 175.510 -0.008 0.000 1.018 349 N CA 0.495 53.570 53.050 0.042 0.000 0.858 349 N CB -0.223 38.294 38.487 0.050 0.000 0.989 349 N HN 0.055 nan 8.380 nan 0.000 0.426 350 L N 0.375 121.597 121.223 -0.001 0.000 2.056 350 L HA -0.096 4.244 4.340 0.000 0.000 0.207 350 L C 2.109 178.864 176.870 -0.191 0.000 1.078 350 L CA 1.764 56.535 54.840 -0.115 0.000 0.749 350 L CB -1.020 40.950 42.059 -0.147 0.000 0.901 350 L HN 0.275 nan 8.230 nan 0.000 0.433 351 H N -0.322 118.649 119.070 -0.165 0.000 2.319 351 H HA -0.227 4.329 4.556 0.000 0.000 0.299 351 H C 2.406 177.690 175.328 -0.072 0.000 1.092 351 H CA 2.407 58.414 56.048 -0.068 0.000 1.302 351 H CB 0.046 29.841 29.762 0.055 0.000 1.373 351 H HN 0.349 nan 8.280 nan 0.000 0.497 352 K N -0.657 119.781 120.400 0.063 0.000 2.032 352 K HA -0.164 4.156 4.320 0.000 0.000 0.209 352 K C 2.075 178.583 176.600 -0.154 0.000 1.048 352 K CA 2.035 58.316 56.287 -0.010 0.000 0.927 352 K CB -0.209 32.301 32.500 0.017 0.000 0.712 352 K HN 0.315 nan 8.250 nan 0.000 0.441 353 T N 1.810 116.230 114.554 -0.223 0.000 2.684 353 T HA -0.131 4.219 4.350 0.000 0.000 0.267 353 T C 1.771 176.044 174.700 -0.710 0.000 1.036 353 T CA 1.554 63.398 62.100 -0.426 0.000 1.148 353 T CB -0.141 68.489 68.868 -0.396 0.000 0.863 353 T HN 0.180 nan 8.240 nan 0.000 0.436 354 L N 0.634 121.550 121.223 -0.511 0.000 2.141 354 L HA -0.075 4.265 4.340 0.000 0.000 0.209 354 L C 2.886 179.612 176.870 -0.241 0.000 1.094 354 L CA 1.032 55.640 54.840 -0.386 0.000 0.763 354 L CB -1.039 40.890 42.059 -0.216 0.000 0.908 354 L HN 0.285 nan 8.230 nan 0.000 0.437 355 T N -0.944 113.450 114.554 -0.268 0.000 2.708 355 T HA -0.183 4.168 4.350 0.000 0.000 0.266 355 T C 1.441 176.095 174.700 -0.078 0.000 1.037 355 T CA 1.507 63.510 62.100 -0.162 0.000 1.146 355 T CB -0.254 68.526 68.868 -0.146 0.000 0.865 355 T HN 0.280 nan 8.240 nan 0.000 0.435 356 D N 0.247 120.580 120.400 -0.112 0.000 2.123 356 D HA -0.086 4.555 4.640 0.000 0.000 0.196 356 D C 1.889 178.253 176.300 0.106 0.000 0.992 356 D CA 1.024 55.006 54.000 -0.030 0.000 0.833 356 D CB -0.341 40.421 40.800 -0.063 0.000 0.954 356 D HN 0.390 nan 8.370 nan 0.000 0.455 357 Y N 1.178 121.474 120.300 -0.006 0.000 2.181 357 Y HA -0.067 4.483 4.550 0.000 0.000 0.288 357 Y C 2.253 178.156 175.900 0.006 0.000 1.146 357 Y CA 0.498 58.602 58.100 0.007 0.000 1.164 357 Y CB -0.614 37.854 38.460 0.013 0.000 0.982 357 Y HN 0.015 nan 8.280 nan 0.000 0.515 358 K N -0.143 120.348 120.400 0.151 0.000 2.097 358 K HA -0.155 4.166 4.320 0.000 0.000 0.206 358 K C 1.144 177.783 176.600 0.066 0.000 1.049 358 K CA 1.516 57.853 56.287 0.084 0.000 0.933 358 K CB -0.171 32.354 32.500 0.042 0.000 0.717 358 K HN 0.234 nan 8.250 nan 0.000 0.442 359 D N -0.512 119.924 120.400 0.060 0.000 2.363 359 D HA -0.002 4.639 4.640 0.000 0.000 0.220 359 D C 0.980 177.310 176.300 0.050 0.000 0.994 359 D CA 0.868 54.896 54.000 0.046 0.000 0.890 359 D CB 0.321 41.142 40.800 0.034 0.000 0.906 359 D HN 0.415 nan 8.370 nan 0.000 0.530 360 G N 0.230 109.072 108.800 0.069 0.000 2.136 360 G HA2 -0.278 3.682 3.960 0.000 0.000 0.242 360 G HA3 -0.278 3.682 3.960 0.000 0.000 0.242 360 G C 0.302 175.215 174.900 0.022 0.000 0.989 360 G CA 0.118 45.247 45.100 0.049 0.000 0.682 360 G HN 0.284 nan 8.290 nan 0.000 0.522 361 V N 1.285 121.236 119.914 0.062 0.000 2.439 361 V HA 0.317 4.437 4.120 0.000 0.000 0.271 361 V C 1.779 177.904 176.094 0.051 0.000 1.040 361 V CA 0.453 62.778 62.300 0.042 0.000 1.002 361 V CB 1.149 33.012 31.823 0.066 0.000 1.000 361 V HN 0.323 nan 8.190 nan 0.000 0.477 362 L N 4.318 125.492 121.223 -0.082 0.000 2.253 362 L HA 0.136 4.476 4.340 0.000 0.000 0.205 362 L C 1.624 178.435 176.870 -0.098 0.000 1.078 362 L CA 0.372 55.121 54.840 -0.152 0.000 0.805 362 L CB -0.233 41.551 42.059 -0.457 0.000 0.963 362 L HN 0.652 nan 8.230 nan 0.000 0.459 363 K N 1.325 121.667 120.400 -0.096 0.000 2.276 363 K HA 0.050 4.370 4.320 0.000 0.000 0.259 363 K C -0.240 176.415 176.600 0.091 0.000 1.001 363 K CA -0.152 56.141 56.287 0.010 0.000 0.927 363 K CB 1.091 33.583 32.500 -0.014 0.000 0.969 363 K HN 0.071 nan 8.250 nan 0.000 0.490 371 D N 1.042 121.439 120.400 -0.004 0.000 2.144 371 D HA 0.010 4.650 4.640 0.000 0.000 0.199 371 D C 1.708 178.015 176.300 0.013 0.000 0.984 371 D CA 0.937 54.940 54.000 0.005 0.000 0.834 371 D CB 0.270 41.074 40.800 0.007 0.000 0.955 371 D HN 0.377 nan 8.370 nan 0.000 0.465 372 L N 0.037 121.268 121.223 0.013 0.000 2.109 372 L HA -0.102 4.238 4.340 0.000 0.000 0.207 372 L C 2.523 179.404 176.870 0.019 0.000 1.086 372 L CA 0.345 55.198 54.840 0.022 0.000 0.760 372 L CB -0.281 41.793 42.059 0.025 0.000 0.910 372 L HN -0.084 nan 8.230 nan 0.000 0.437 373 V N -0.855 119.065 119.914 0.011 0.000 2.332 373 V HA -0.316 3.804 4.120 0.000 0.000 0.248 373 V C 2.694 178.795 176.094 0.011 0.000 1.055 373 V CA 2.149 64.455 62.300 0.009 0.000 1.038 373 V CB -0.466 31.358 31.823 0.003 0.000 0.651 373 V HN 0.476 nan 8.190 nan 0.000 0.450 374 S N -0.474 115.232 115.700 0.010 0.000 2.335 374 S HA -0.186 4.284 4.470 0.000 0.000 0.217 374 S C 1.969 176.578 174.600 0.015 0.000 1.032 374 S CA 1.727 59.933 58.200 0.010 0.000 0.985 374 S CB -0.213 62.992 63.200 0.008 0.000 0.896 374 S HN 0.713 nan 8.310 nan 0.000 0.445 375 E N 0.057 120.269 120.200 0.019 0.000 2.208 375 E HA 0.274 4.624 4.350 0.000 0.000 0.193 375 E C 0.997 177.615 176.600 0.029 0.000 0.988 375 E CA 0.390 56.804 56.400 0.024 0.000 0.828 375 E CB 0.078 29.795 29.700 0.028 0.000 0.763 375 E HN 0.612 nan 8.360 nan 0.000 0.478 379 T N -2.977 111.634 114.554 0.095 0.000 3.081 379 T HA 0.222 4.572 4.350 0.000 0.000 0.255 379 T C 0.658 175.421 174.700 0.105 0.000 1.113 379 T CA 0.910 63.062 62.100 0.086 0.000 1.082 379 T CB 0.097 69.010 68.868 0.076 0.000 0.939 379 T HN 0.449 nan 8.240 nan 0.000 0.506 383 W N 4.560 125.695 121.300 -0.274 0.000 2.532 383 W HA 0.601 5.261 4.660 0.000 0.000 0.321 383 W C -0.844 175.573 176.519 -0.170 0.000 1.037 383 W CA -0.693 56.514 57.345 -0.230 0.000 1.220 383 W CB 1.300 30.725 29.460 -0.057 0.000 1.361 383 W HN 0.465 nan 8.180 nan 0.000 0.468 384 V N 4.905 124.521 119.914 -0.495 0.000 2.572 384 V HA 0.010 4.130 4.120 0.000 0.000 0.291 384 V C 0.552 176.657 176.094 0.018 0.000 1.039 384 V CA 0.340 62.528 62.300 -0.186 0.000 1.055 384 V CB 1.128 32.901 31.823 -0.082 0.000 0.969 384 V HN 0.495 nan 8.190 nan 0.000 0.482 385 S N 3.799 119.550 115.700 0.086 0.000 2.462 385 S HA 0.806 5.276 4.470 0.000 0.000 0.294 385 S C -0.048 174.598 174.600 0.077 0.000 1.144 385 S CA 0.380 58.641 58.200 0.101 0.000 1.088 385 S CB 0.673 63.910 63.200 0.061 0.000 1.009 385 S HN 1.760 nan 8.310 nan 0.000 0.484 386 G N 2.033 110.878 108.800 0.075 0.000 2.402 386 G HA2 0.267 4.227 3.960 0.000 0.000 0.666 386 G HA3 0.267 4.227 3.960 0.000 0.000 0.666 386 G C -0.535 174.413 174.900 0.079 0.000 1.402 386 G CA -0.286 44.858 45.100 0.073 0.000 0.920 386 G HN 1.379 nan 8.290 nan 0.000 0.651 387 T N 0.257 114.855 114.554 0.072 0.000 3.008 387 T HA 0.686 5.036 4.350 0.000 0.000 0.328 387 T C -1.573 173.137 174.700 0.016 0.000 1.020 387 T CA -1.265 60.831 62.100 -0.007 0.000 1.043 387 T CB 2.240 71.092 68.868 -0.027 0.000 1.010 387 T HN 0.211 nan 8.240 nan 0.000 0.466 388 P HA -0.006 nan 4.420 nan 0.000 0.221 388 P C 1.266 178.561 177.300 -0.008 0.000 1.145 388 P CA 0.607 63.744 63.100 0.062 0.000 0.795 388 P CB 0.203 31.975 31.700 0.121 0.000 0.775 389 K N -0.836 119.518 120.400 -0.076 0.000 2.283 389 K HA 0.024 4.344 4.320 0.000 0.000 0.202 389 K C 0.514 176.973 176.600 -0.235 0.000 1.048 389 K CA 0.511 56.727 56.287 -0.118 0.000 0.948 389 K CB -0.534 31.895 32.500 -0.118 0.000 0.742 389 K HN 0.145 nan 8.250 nan 0.000 0.458 390 L N 2.545 123.573 121.223 -0.324 0.000 2.260 390 L HA 0.276 4.616 4.340 0.000 0.000 0.289 390 L C -0.329 176.171 176.870 -0.617 0.000 1.057 390 L CA -0.775 53.585 54.840 -0.799 0.000 0.811 390 L CB 1.144 42.651 42.059 -0.921 0.000 1.184 390 L HN 0.007 nan 8.230 nan 0.000 0.429 391 R N 2.432 122.573 120.500 -0.598 0.000 3.266 391 R HA 0.196 4.536 4.340 0.000 0.000 0.224 391 R C 0.126 176.533 176.300 0.178 0.000 1.525 391 R CA -0.153 55.914 56.100 -0.055 0.000 1.364 391 R CB -0.904 29.437 30.300 0.070 0.000 1.276 391 R HN 0.376 nan 8.270 nan 0.000 0.660 392 F N -0.230 119.880 119.950 0.267 0.000 2.333 392 F HA -0.092 4.436 4.527 0.001 0.000 0.300 392 F C 1.084 177.067 175.800 0.306 0.000 1.083 392 F CA 0.994 59.221 58.000 0.377 0.000 1.395 392 F CB -0.266 38.886 39.000 0.252 0.000 1.056 392 F HN 0.429 nan 8.300 nan 0.000 0.529 393 Y N -0.056 120.454 120.300 0.350 0.000 2.680 393 Y HA -0.105 4.445 4.550 0.000 0.000 0.303 393 Y C 0.933 176.960 175.900 0.211 0.000 1.166 393 Y CA -0.165 58.081 58.100 0.243 0.000 1.344 393 Y CB -0.309 38.239 38.460 0.147 0.000 1.002 393 Y HN -0.083 nan 8.280 nan 0.000 0.537 397 F N 1.810 121.290 119.950 -0.783 0.000 2.797 397 F HA 0.343 4.870 4.527 0.000 0.000 0.302 397 F C 2.176 177.354 175.800 -1.036 0.000 1.130 397 F CA 1.002 58.367 58.000 -1.058 0.000 1.387 397 F CB 0.816 38.866 39.000 -1.583 0.000 1.107 397 F HN 0.629 nan 8.300 nan 0.000 0.577 398 G N -1.883 106.501 108.800 -0.692 0.000 2.485 398 G HA2 -0.187 3.774 3.960 0.000 0.000 0.181 398 G HA3 -0.187 3.774 3.960 0.000 0.000 0.181 398 G C 0.576 175.317 174.900 -0.265 0.000 0.999 398 G CA -0.213 44.607 45.100 -0.467 0.000 0.721 398 G HN 0.242 nan 8.290 nan 0.000 0.486 399 W N 1.535 122.803 121.300 -0.054 0.000 3.127 399 W HA 0.576 5.237 4.660 0.000 0.000 0.344 399 W C 1.163 177.722 176.519 0.067 0.000 1.151 399 W CA 0.056 57.394 57.345 -0.011 0.000 1.765 399 W CB -0.246 29.183 29.460 -0.052 0.000 1.085 399 W HN 1.203 nan 8.180 nan 0.000 0.596 400 G N 1.370 110.286 108.800 0.193 0.000 2.525 400 G HA2 -0.159 3.801 3.960 0.000 0.000 0.685 400 G HA3 -0.159 3.801 3.960 0.000 0.000 0.685 400 G C -0.587 174.519 174.900 0.342 0.000 1.290 400 G CA -1.171 44.065 45.100 0.226 0.000 0.915 400 G HN -0.049 nan 8.290 nan 0.000 0.548 401 K N 0.869 121.452 120.400 0.306 0.000 2.219 401 K HA 0.429 4.749 4.320 0.000 0.000 0.258 401 K C -2.141 174.708 176.600 0.415 0.000 1.008 401 K CA -1.046 55.456 56.287 0.359 0.000 0.928 401 K CB 0.434 33.082 32.500 0.246 0.000 0.983 401 K HN 0.284 nan 8.250 nan 0.000 0.484 402 P HA -0.020 nan 4.420 nan 0.000 0.268 402 P C -0.108 177.298 177.300 0.175 0.000 1.205 402 P CA -0.005 63.052 63.100 -0.071 0.000 0.771 402 P CB 0.813 32.471 31.700 -0.069 0.000 0.858 403 K N 2.614 123.077 120.400 0.105 0.000 2.103 403 K HA -0.034 4.286 4.320 0.000 0.000 0.204 403 K C 0.318 177.050 176.600 0.221 0.000 1.052 403 K CA 1.703 58.076 56.287 0.142 0.000 0.945 403 K CB -0.027 32.522 32.500 0.083 0.000 0.722 403 K HN 0.188 nan 8.250 nan 0.000 0.443 404 K N -0.343 120.194 120.400 0.228 0.000 2.542 404 K HA 0.416 4.736 4.320 0.000 0.000 0.259 404 K C -1.772 174.879 176.600 0.085 0.000 0.932 404 K CA -0.461 55.975 56.287 0.249 0.000 0.820 404 K CB 1.181 33.741 32.500 0.100 0.000 1.345 404 K HN 0.050 nan 8.250 nan 0.000 0.432 405 L N 2.950 124.078 121.223 -0.159 0.000 2.334 405 L HA 0.630 4.971 4.340 0.000 0.000 0.276 405 L C -0.380 176.374 176.870 -0.193 0.000 1.014 405 L CA -0.929 53.664 54.840 -0.412 0.000 0.815 405 L CB 1.845 43.416 42.059 -0.814 0.000 1.268 405 L HN 0.548 nan 8.230 nan 0.000 0.428 406 E N 1.309 121.383 120.200 -0.210 0.000 2.275 406 E HA 0.311 4.661 4.350 0.000 0.000 0.270 406 E C -1.182 175.288 176.600 -0.216 0.000 0.882 406 E CA -0.541 55.754 56.400 -0.175 0.000 0.758 406 E CB 2.523 32.144 29.700 -0.132 0.000 1.195 406 E HN 0.399 nan 8.360 nan 0.000 0.419 407 T N 1.942 116.383 114.554 -0.188 0.000 2.891 407 T HA 0.152 4.502 4.350 0.000 0.000 0.315 407 T C 1.429 176.070 174.700 -0.098 0.000 1.054 407 T CA -0.272 61.738 62.100 -0.151 0.000 0.958 407 T CB 0.488 69.276 68.868 -0.134 0.000 1.008 407 T HN 0.147 nan 8.240 nan 0.000 0.521 408 V N 2.654 122.532 119.914 -0.059 0.000 2.667 408 V HA -0.127 3.993 4.120 0.000 0.000 0.252 408 V C 2.501 178.627 176.094 0.053 0.000 1.065 408 V CA 1.790 64.102 62.300 0.021 0.000 1.083 408 V CB -0.587 31.310 31.823 0.122 0.000 0.692 408 V HN 0.919 nan 8.190 nan 0.000 0.468 409 S N 1.285 116.990 115.700 0.008 0.000 2.555 409 S HA -0.062 4.408 4.470 0.000 0.000 0.230 409 S C 1.850 176.473 174.600 0.038 0.000 0.978 409 S CA 1.146 59.353 58.200 0.011 0.000 0.934 409 S CB -0.841 62.338 63.200 -0.034 0.000 0.766 409 S HN 0.790 nan 8.310 nan 0.000 0.533 410 I N -0.388 120.200 120.570 0.030 0.000 2.700 410 I HA -0.085 4.085 4.170 0.000 0.000 0.261 410 I C 0.929 177.093 176.117 0.078 0.000 1.219 410 I CA 1.218 62.548 61.300 0.049 0.000 1.463 410 I CB -0.521 37.492 38.000 0.022 0.000 1.092 410 I HN -0.073 nan 8.210 nan 0.000 0.452 411 D N 0.771 121.228 120.400 0.096 0.000 2.264 411 D HA -0.206 4.435 4.640 0.000 0.000 0.208 411 D C 2.054 178.423 176.300 0.116 0.000 0.966 411 D CA 1.109 55.181 54.000 0.120 0.000 0.864 411 D CB -0.521 40.404 40.800 0.208 0.000 0.933 411 D HN 0.548 nan 8.370 nan 0.000 0.499 412 H N 0.830 119.907 119.070 0.011 0.000 2.423 412 H HA -0.045 4.512 4.556 0.001 0.000 0.297 412 H C 0.164 175.497 175.328 0.009 0.000 1.075 412 H CA 1.450 57.495 56.048 -0.006 0.000 1.342 412 H CB 0.404 30.154 29.762 -0.019 0.000 1.395 412 H HN 0.285 nan 8.280 nan 0.000 0.530 413 N N -2.115 116.730 118.700 0.242 0.000 3.449 413 N HA 0.160 4.900 4.740 0.000 0.000 0.312 413 N C -0.226 175.360 175.510 0.127 0.000 1.557 413 N CA -0.212 52.959 53.050 0.202 0.000 0.864 413 N CB -0.096 38.591 38.487 0.332 0.000 1.799 413 N HN 0.021 nan 8.380 nan 0.000 0.554 414 G N -1.026 107.842 108.800 0.112 0.000 2.690 414 G HA2 0.548 4.508 3.960 0.000 0.000 0.294 414 G HA3 0.548 4.508 3.960 0.000 0.000 0.294 414 G C -0.549 174.413 174.900 0.102 0.000 0.793 414 G CA 0.384 45.540 45.100 0.093 0.000 1.818 414 G HN 0.800 nan 8.290 nan 0.000 0.515 415 A N 2.401 125.269 122.820 0.080 0.000 2.574 415 A HA 0.793 5.113 4.320 0.000 0.000 0.297 415 A C -0.529 177.076 177.584 0.036 0.000 1.062 415 A CA -0.784 51.300 52.037 0.077 0.000 0.686 415 A CB 1.322 20.391 19.000 0.115 0.000 1.285 415 A HN 1.161 nan 8.150 nan 0.000 0.403 416 I N -0.940 119.641 120.570 0.019 0.000 3.042 416 I HA 0.876 5.046 4.170 0.000 0.000 0.310 416 I C -0.145 175.993 176.117 0.036 0.000 1.117 416 I CA -0.776 60.540 61.300 0.027 0.000 1.003 416 I CB 2.496 40.528 38.000 0.054 0.000 1.228 416 I HN 0.633 nan 8.210 nan 0.000 0.443 417 S N 3.939 119.663 115.700 0.039 0.000 2.509 417 S HA 0.793 5.263 4.470 0.000 0.000 0.297 417 S C -0.694 173.956 174.600 0.083 0.000 1.118 417 S CA -0.636 57.589 58.200 0.042 0.000 1.074 417 S CB 1.421 64.618 63.200 -0.005 0.000 1.038 417 S HN 0.602 nan 8.310 nan 0.000 0.498 418 I N 2.813 123.453 120.570 0.116 0.000 2.468 418 I HA 0.464 4.634 4.170 0.000 0.000 0.285 418 I C -0.690 175.531 176.117 0.174 0.000 1.039 418 I CA -0.532 60.867 61.300 0.165 0.000 1.074 418 I CB 1.597 39.730 38.000 0.222 0.000 1.228 418 I HN 0.670 nan 8.210 nan 0.000 0.436 419 N N 2.935 121.733 118.700 0.163 0.000 2.647 419 N HA 0.407 5.147 4.740 0.000 0.000 0.266 419 N C -0.782 174.843 175.510 0.191 0.000 1.373 419 N CA -0.558 52.597 53.050 0.176 0.000 0.807 419 N CB 2.401 40.984 38.487 0.161 0.000 1.513 419 N HN 0.578 nan 8.380 nan 0.000 0.505 420 S N -0.489 115.328 115.700 0.195 0.000 2.600 420 S HA 0.403 4.873 4.470 0.000 0.000 0.265 420 S C 0.583 175.293 174.600 0.183 0.000 1.325 420 S CA -0.432 57.864 58.200 0.160 0.000 1.002 420 S CB 0.388 63.661 63.200 0.123 0.000 0.921 420 S HN 0.550 nan 8.310 nan 0.000 0.554 421 C N 0.845 120.159 119.300 0.024 0.000 2.464 421 C HA 0.634 5.094 4.460 0.000 0.000 0.398 421 C C 1.615 176.411 174.990 -0.323 0.000 1.451 421 C CA -0.724 58.159 59.018 -0.225 0.000 1.986 421 C CB 0.752 28.386 27.740 -0.177 0.000 2.004 421 C HN 0.951 nan 8.230 nan 0.000 0.530 422 K N 0.399 120.453 120.400 -0.576 0.000 2.412 422 K HA 0.049 4.369 4.320 0.000 0.000 0.202 422 K C 1.851 178.370 176.600 -0.135 0.000 1.102 422 K CA 0.276 56.404 56.287 -0.266 0.000 1.027 422 K CB -0.092 32.325 32.500 -0.138 0.000 0.931 422 K HN 0.780 nan 8.250 nan 0.000 0.557 423 E N 0.096 120.205 120.200 -0.151 0.000 2.274 423 E HA -0.031 4.320 4.350 0.000 0.000 0.194 423 E C -0.059 176.509 176.600 -0.053 0.000 0.996 423 E CA 0.490 56.844 56.400 -0.077 0.000 0.840 423 E CB 0.164 29.822 29.700 -0.071 0.000 0.772 423 E HN -0.074 nan 8.360 nan 0.000 0.491 424 S N -0.116 115.545 115.700 -0.064 0.000 2.603 424 S HA 0.218 4.689 4.470 0.000 0.000 0.274 424 S C -0.198 174.389 174.600 -0.021 0.000 1.168 424 S CA -0.677 57.503 58.200 -0.032 0.000 0.963 424 S CB 1.031 64.216 63.200 -0.024 0.000 1.078 424 S HN 0.194 nan 8.310 nan 0.000 0.477 425 N N 2.411 121.112 118.700 0.001 0.000 2.461 425 N HA 0.018 4.758 4.740 0.000 0.000 0.188 425 N C 0.578 176.103 175.510 0.024 0.000 1.134 425 N CA 0.447 53.509 53.050 0.020 0.000 0.878 425 N CB 0.258 38.759 38.487 0.024 0.000 0.972 425 N HN 0.621 nan 8.380 nan 0.000 0.456 426 E N 0.140 120.350 120.200 0.017 0.000 2.452 426 E HA 0.029 4.379 4.350 0.000 0.000 0.197 426 E C -0.488 176.128 176.600 0.028 0.000 1.022 426 E CA 0.238 56.651 56.400 0.022 0.000 0.890 426 E CB 0.322 30.029 29.700 0.013 0.000 0.918 426 E HN 0.332 nan 8.360 nan 0.000 0.496 427 D N 0.487 120.899 120.400 0.021 0.000 2.253 427 D HA 0.351 4.992 4.640 0.000 0.000 0.249 427 D C 0.061 176.392 176.300 0.051 0.000 1.049 427 D CA -0.208 53.808 54.000 0.026 0.000 0.929 427 D CB 1.550 42.352 40.800 0.004 0.000 1.176 427 D HN -0.102 nan 8.370 nan 0.000 0.437 428 L N 0.933 122.200 121.223 0.073 0.000 2.346 428 L HA 0.385 4.726 4.340 0.000 0.000 0.276 428 L C 0.212 177.148 176.870 0.110 0.000 1.006 428 L CA -0.692 54.211 54.840 0.106 0.000 0.817 428 L CB 1.738 43.874 42.059 0.128 0.000 1.272 428 L HN 0.142 nan 8.230 nan 0.000 0.421 429 E N 3.579 123.849 120.200 0.117 0.000 2.133 429 E HA 0.503 4.854 4.350 0.000 0.000 0.274 429 E C -1.088 175.584 176.600 0.119 0.000 0.930 429 E CA -0.447 56.015 56.400 0.103 0.000 0.770 429 E CB 2.127 31.897 29.700 0.116 0.000 1.104 429 E HN 0.403 nan 8.360 nan 0.000 0.403 430 I N 2.564 123.209 120.570 0.126 0.000 2.355 430 I HA 0.329 4.500 4.170 0.000 0.000 0.288 430 I C 0.484 176.681 176.117 0.133 0.000 0.999 430 I CA -0.655 60.736 61.300 0.151 0.000 1.163 430 I CB 1.740 39.869 38.000 0.214 0.000 1.316 430 I HN 0.475 nan 8.210 nan 0.000 0.454 431 G N 5.780 114.625 108.800 0.075 0.000 2.332 431 G HA2 0.592 4.552 3.960 0.000 0.000 0.310 431 G HA3 0.592 4.552 3.960 0.000 0.000 0.310 431 G C -0.793 174.126 174.900 0.032 0.000 1.123 431 G CA -0.267 44.844 45.100 0.018 0.000 0.873 431 G HN 0.351 nan 8.290 nan 0.000 0.460 432 V N 1.377 121.305 119.914 0.024 0.000 2.709 432 V HA 0.502 4.623 4.120 0.000 0.000 0.308 432 V C -0.553 175.509 176.094 -0.054 0.000 1.062 432 V CA -0.919 61.367 62.300 -0.025 0.000 0.901 432 V CB 1.868 33.647 31.823 -0.074 0.000 1.003 432 V HN 0.918 nan 8.190 nan 0.000 0.425 433 c N 8.072 126.638 118.600 -0.058 0.000 2.344 433 c HA 0.855 5.426 4.570 0.000 0.000 0.326 433 c C -0.452 173.618 174.090 -0.033 0.000 1.201 433 c CA -0.416 55.889 56.329 -0.039 0.000 1.410 433 c CB -1.099 41.403 42.510 -0.013 0.000 2.070 433 c HN 0.859 nan 8.230 nan 0.000 0.445 434 I N 3.449 123.998 120.570 -0.036 0.000 3.191 434 I HA 0.712 4.882 4.170 0.000 0.000 0.313 434 I C 0.136 176.258 176.117 0.008 0.000 1.193 434 I CA -0.463 60.821 61.300 -0.027 0.000 0.968 434 I CB 1.923 39.875 38.000 -0.081 0.000 1.262 434 I HN 0.575 nan 8.210 nan 0.000 0.456 435 S N 1.951 117.665 115.700 0.022 0.000 2.566 435 S HA 0.275 4.745 4.470 0.000 0.000 0.280 435 S C 1.233 175.860 174.600 0.044 0.000 1.343 435 S CA -0.017 58.204 58.200 0.035 0.000 1.036 435 S CB 1.299 64.522 63.200 0.039 0.000 0.866 435 S HN 1.059 nan 8.310 nan 0.000 0.526 436 A N 2.499 125.346 122.820 0.045 0.000 1.908 436 A HA -0.108 4.212 4.320 0.000 0.000 0.218 436 A C 2.512 180.135 177.584 0.065 0.000 1.181 436 A CA 2.240 54.308 52.037 0.052 0.000 0.627 436 A CB -2.077 16.949 19.000 0.044 0.000 0.818 436 A HN 1.244 nan 8.150 nan 0.000 0.445 437 T N -2.734 111.857 114.554 0.061 0.000 2.788 437 T HA -0.093 4.257 4.350 0.000 0.000 0.268 437 T C 1.193 175.948 174.700 0.090 0.000 1.044 437 T CA 1.147 63.289 62.100 0.070 0.000 1.139 437 T CB -0.286 68.617 68.868 0.059 0.000 0.867 437 T HN 0.426 nan 8.240 nan 0.000 0.454 441 D N 0.900 121.458 120.400 0.263 0.000 2.117 441 D HA -0.110 4.530 4.640 0.000 0.000 0.197 441 D C 1.587 178.025 176.300 0.230 0.000 0.987 441 D CA 1.108 55.265 54.000 0.263 0.000 0.829 441 D CB -0.291 40.618 40.800 0.181 0.000 0.961 441 D HN 0.147 nan 8.370 nan 0.000 0.460 442 F N 1.327 121.339 119.950 0.104 0.000 2.126 442 F HA -0.241 4.286 4.527 0.000 0.000 0.299 442 F C 2.256 178.097 175.800 0.068 0.000 1.096 442 F CA 1.040 59.073 58.000 0.054 0.000 1.255 442 F CB -0.140 38.877 39.000 0.028 0.000 0.997 442 F HN -0.210 nan 8.300 nan 0.000 0.479 443 V N 0.105 120.203 119.914 0.307 0.000 2.287 443 V HA -0.354 3.766 4.120 0.000 0.000 0.248 443 V C 2.491 178.652 176.094 0.111 0.000 1.053 443 V CA 2.298 64.775 62.300 0.295 0.000 1.027 443 V CB -0.942 30.979 31.823 0.164 0.000 0.646 443 V HN 0.402 nan 8.190 nan 0.000 0.447 444 H N -0.525 118.638 119.070 0.155 0.000 2.353 444 H HA -0.088 4.468 4.556 0.000 0.000 0.300 444 H C 2.404 177.747 175.328 0.026 0.000 1.090 444 H CA 2.011 58.113 56.048 0.090 0.000 1.327 444 H CB -0.297 29.503 29.762 0.063 0.000 1.383 444 H HN 0.364 nan 8.280 nan 0.000 0.508 445 I N 0.108 120.714 120.570 0.059 0.000 2.127 445 I HA -0.312 3.858 4.170 0.000 0.000 0.241 445 I C 2.509 178.539 176.117 -0.146 0.000 1.075 445 I CA 1.401 62.636 61.300 -0.108 0.000 1.334 445 I CB -0.390 37.456 38.000 -0.256 0.000 1.040 445 I HN 0.041 nan 8.210 nan 0.000 0.405 446 F N 1.857 121.595 119.950 -0.354 0.000 2.075 446 F HA -0.292 4.235 4.527 0.000 0.000 0.297 446 F C 2.278 178.114 175.800 0.059 0.000 1.113 446 F CA 2.016 59.894 58.000 -0.203 0.000 1.218 446 F CB -0.256 38.518 39.000 -0.375 0.000 0.984 446 F HN 0.095 nan 8.300 nan 0.000 0.472 447 D N 0.159 120.731 120.400 0.286 0.000 2.097 447 D HA -0.168 4.473 4.640 0.000 0.000 0.197 447 D C 1.888 178.225 176.300 0.062 0.000 0.984 447 D CA 1.543 55.665 54.000 0.204 0.000 0.826 447 D CB -0.672 40.274 40.800 0.244 0.000 0.973 447 D HN 0.315 nan 8.370 nan 0.000 0.460 448 D N 0.219 120.660 120.400 0.068 0.000 2.144 448 D HA -0.085 4.556 4.640 0.000 0.000 0.199 448 D C 2.157 178.445 176.300 -0.019 0.000 0.984 448 D CA 1.234 55.252 54.000 0.030 0.000 0.834 448 D CB -0.600 40.225 40.800 0.042 0.000 0.955 448 D HN 0.273 nan 8.370 nan 0.000 0.465 449 G N 0.176 108.958 108.800 -0.030 0.000 2.448 449 G HA2 -0.068 3.892 3.960 0.000 0.000 0.219 449 G HA3 -0.068 3.892 3.960 0.000 0.000 0.219 449 G C 1.000 175.854 174.900 -0.076 0.000 1.127 449 G CA 0.238 45.326 45.100 -0.019 0.000 0.766 449 G HN 0.185 nan 8.290 nan 0.000 0.552 450 L N 0.000 121.119 121.223 -0.173 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 54.667 54.840 -0.289 0.000 0.813 450 L CB 0.000 41.829 42.059 -0.384 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502