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 1fz0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SMLGERRRGL TDPEMAAVIL KALPEAPLDG NNKMGYFVTP RWKRLTEYEA DATA SEQUENCE LTVYAQPNAD WIAGGLDWGD WTQKFHGGRP SWGNETTELR TVDWFKHRDP DATA SEQUENCE LRRWHAPYVK DKAEEWRYTD RFLQGYSADG QIRAMNPTWR DEFINRYWGA DATA SEQUENCE FLFNEYGLFN AHSQGAREAL SDVTRVSLAF WGFDKIDIAQ MIQLERGFLA DATA SEQUENCE KIVPGFDEST AVPKAEWTNG EVYKSARLAV EGLWQEVFDW NESAFSVHAV DATA SEQUENCE YDALFGQFVR REFFQRLAPR FGDNLTPFFI NQAQTYFQIA KQGVQDLYYN DATA SEQUENCE CLGDDPEFSD YNRTVMRNWT GKWLEPTIAA LRDFMGLFAK LPAGTTDKEE DATA SEQUENCE ITASLYRVVD DWIEDYASRI DFKADRDQIV KAVLAGLK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.603 174.600 0.005 0.000 1.055 2 S CA 0.000 58.203 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 M N 0.130 119.733 119.600 0.004 0.000 2.149 3 M HA 0.004 4.484 4.480 -0.000 0.000 0.261 3 M C 0.973 177.276 176.300 0.005 0.000 1.064 3 M CA 1.760 57.063 55.300 0.005 0.000 1.102 3 M CB -0.371 32.232 32.600 0.004 0.000 1.369 3 M HN 0.704 nan 8.290 nan 0.000 0.408 4 L N 0.098 121.324 121.223 0.005 0.000 2.375 4 L HA 0.334 4.674 4.340 -0.000 0.000 0.215 4 L C 1.021 177.894 176.870 0.005 0.000 1.108 4 L CA 1.320 56.163 54.840 0.005 0.000 0.830 4 L CB -0.377 41.685 42.059 0.005 0.000 0.959 4 L HN 0.540 nan 8.230 nan 0.000 0.457 5 G N -0.502 108.302 108.800 0.005 0.000 2.746 5 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.685 5 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.685 5 G C 0.354 175.257 174.900 0.005 0.000 1.350 5 G CA 0.121 45.224 45.100 0.005 0.000 0.837 5 G HN 0.216 nan 8.290 nan 0.000 0.564 6 E N -0.372 119.831 120.200 0.005 0.000 2.251 6 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 6 E C 1.510 178.113 176.600 0.005 0.000 0.964 6 E CA 0.044 56.447 56.400 0.005 0.000 0.868 6 E CB 0.164 29.866 29.700 0.005 0.000 0.828 6 E HN 0.588 nan 8.360 nan 0.000 0.481 7 R N 1.293 121.796 120.500 0.005 0.000 2.442 7 R HA 0.120 4.459 4.340 -0.000 0.000 0.291 7 R C -0.752 175.552 176.300 0.006 0.000 1.069 7 R CA -0.100 56.003 56.100 0.006 0.000 1.022 7 R CB 0.544 30.848 30.300 0.006 0.000 0.976 7 R HN -0.044 nan 8.270 nan 0.000 0.443 8 R N 3.744 124.247 120.500 0.006 0.000 2.312 8 R HA 0.314 4.654 4.340 -0.000 0.000 0.311 8 R C -0.393 175.911 176.300 0.006 0.000 1.004 8 R CA -0.628 55.475 56.100 0.006 0.000 0.902 8 R CB 1.609 31.912 30.300 0.005 0.000 1.073 8 R HN 0.517 nan 8.270 nan 0.000 0.457 9 R N 0.834 121.338 120.500 0.007 0.000 2.393 9 R HA 0.196 4.536 4.340 -0.000 0.000 0.310 9 R C 1.160 177.464 176.300 0.007 0.000 0.968 9 R CA -0.412 55.692 56.100 0.007 0.000 0.867 9 R CB 1.618 31.923 30.300 0.008 0.000 1.124 9 R HN 0.879 nan 8.270 nan 0.000 0.450 10 G N 2.173 110.977 108.800 0.007 0.000 2.479 10 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 10 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 10 G C 1.042 175.946 174.900 0.007 0.000 1.115 10 G CA 0.504 45.608 45.100 0.007 0.000 0.757 10 G HN 0.426 nan 8.290 nan 0.000 0.560 11 L N 1.119 122.347 121.223 0.008 0.000 2.179 11 L HA 0.149 4.488 4.340 -0.000 0.000 0.208 11 L C 2.722 179.597 176.870 0.008 0.000 1.096 11 L CA 2.379 57.224 54.840 0.008 0.000 0.779 11 L CB -0.087 41.978 42.059 0.009 0.000 0.922 11 L HN 0.295 nan 8.230 nan 0.000 0.443 12 T N -5.457 109.102 114.554 0.007 0.000 2.959 12 T HA 0.085 4.434 4.350 -0.000 0.000 0.254 12 T C 0.764 175.468 174.700 0.006 0.000 1.003 12 T CA -0.242 61.862 62.100 0.007 0.000 0.950 12 T CB -0.345 68.527 68.868 0.007 0.000 1.090 12 T HN 0.239 nan 8.240 nan 0.000 0.503 13 D N 3.186 123.589 120.400 0.006 0.000 2.339 13 D HA 0.149 4.789 4.640 -0.000 0.000 0.256 13 D C -1.581 174.723 176.300 0.005 0.000 1.214 13 D CA -1.736 52.267 54.000 0.005 0.000 0.877 13 D CB 1.813 42.617 40.800 0.005 0.000 1.111 13 D HN -0.001 nan 8.370 nan 0.000 0.478 14 P HA -0.211 nan 4.420 nan 0.000 0.217 14 P C 1.145 178.448 177.300 0.004 0.000 1.162 14 P CA 1.264 64.367 63.100 0.004 0.000 0.901 14 P CB 0.240 31.943 31.700 0.004 0.000 0.793 15 E N -0.951 119.251 120.200 0.004 0.000 2.051 15 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 15 E C 1.912 178.515 176.600 0.004 0.000 0.991 15 E CA 1.391 57.793 56.400 0.004 0.000 0.799 15 E CB -0.450 29.252 29.700 0.004 0.000 0.748 15 E HN 0.117 nan 8.360 nan 0.000 0.449 16 M N 0.296 119.899 119.600 0.004 0.000 2.132 16 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 16 M C 2.447 178.750 176.300 0.005 0.000 1.065 16 M CA 1.513 56.816 55.300 0.005 0.000 1.122 16 M CB -0.117 32.486 32.600 0.005 0.000 1.365 16 M HN 0.215 nan 8.290 nan 0.000 0.411 17 A N 0.465 123.288 122.820 0.005 0.000 1.933 17 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 17 A C 2.383 179.970 177.584 0.005 0.000 1.175 17 A CA 1.900 53.940 52.037 0.005 0.000 0.628 17 A CB -0.976 18.028 19.000 0.005 0.000 0.814 17 A HN 0.493 nan 8.150 nan 0.000 0.444 18 A N -0.524 122.299 122.820 0.004 0.000 1.908 18 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 18 A C 2.229 179.815 177.584 0.004 0.000 1.181 18 A CA 1.855 53.894 52.037 0.004 0.000 0.627 18 A CB -0.929 18.073 19.000 0.004 0.000 0.818 18 A HN 0.402 nan 8.150 nan 0.000 0.445 19 V N 0.152 120.068 119.914 0.004 0.000 2.343 19 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 19 V C 2.422 178.518 176.094 0.004 0.000 1.051 19 V CA 2.043 64.345 62.300 0.004 0.000 1.036 19 V CB -0.686 31.140 31.823 0.004 0.000 0.654 19 V HN 0.575 nan 8.190 nan 0.000 0.451 20 I N -0.429 120.144 120.570 0.004 0.000 2.179 20 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 20 I C 2.339 178.459 176.117 0.004 0.000 1.088 20 I CA 1.624 62.927 61.300 0.005 0.000 1.357 20 I CB -0.354 37.649 38.000 0.005 0.000 1.051 20 I HN 0.244 nan 8.210 nan 0.000 0.409 21 L N 0.494 121.720 121.223 0.004 0.000 2.079 21 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 21 L C 2.569 179.441 176.870 0.003 0.000 1.081 21 L CA 1.212 56.054 54.840 0.004 0.000 0.752 21 L CB -0.569 41.492 42.059 0.004 0.000 0.896 21 L HN 0.189 nan 8.230 nan 0.000 0.433 22 K N 0.801 121.203 120.400 0.003 0.000 2.097 22 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 22 K C 1.894 178.496 176.600 0.003 0.000 1.049 22 K CA 1.523 57.812 56.287 0.003 0.000 0.933 22 K CB -0.217 32.285 32.500 0.003 0.000 0.717 22 K HN 0.225 nan 8.250 nan 0.000 0.442 23 A N 0.301 123.122 122.820 0.003 0.000 2.169 23 A HA 0.171 4.490 4.320 -0.000 0.000 0.212 23 A C 0.501 178.087 177.584 0.003 0.000 1.153 23 A CA 0.014 52.052 52.037 0.003 0.000 0.756 23 A CB -0.398 18.604 19.000 0.003 0.000 0.813 23 A HN 0.232 nan 8.150 nan 0.000 0.471 24 L N 1.677 122.902 121.223 0.003 0.000 2.461 24 L HA 0.180 4.520 4.340 -0.000 0.000 0.272 24 L C -1.532 175.340 176.870 0.002 0.000 1.197 24 L CA -1.429 53.412 54.840 0.003 0.000 0.836 24 L CB 0.187 42.248 42.059 0.003 0.000 1.105 24 L HN 0.260 nan 8.230 nan 0.000 0.477 25 P HA 0.059 nan 4.420 nan 0.000 0.276 25 P C 0.025 177.325 177.300 0.000 0.000 1.252 25 P CA -0.533 62.568 63.100 0.000 0.000 0.802 25 P CB 0.953 32.653 31.700 -0.000 0.000 1.035 26 E N 0.055 120.255 120.200 -0.000 0.000 2.204 26 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 26 E C 0.166 176.765 176.600 -0.001 0.000 0.989 26 E CA 0.465 56.865 56.400 -0.000 0.000 0.824 26 E CB 0.048 29.748 29.700 -0.001 0.000 0.756 26 E HN 0.583 nan 8.360 nan 0.000 0.477 27 A N 0.338 123.157 122.820 -0.001 0.000 2.610 27 A HA 0.523 4.843 4.320 -0.000 0.000 0.291 27 A C -2.749 174.833 177.584 -0.003 0.000 1.086 27 A CA -1.348 50.688 52.037 -0.002 0.000 0.677 27 A CB 0.737 19.735 19.000 -0.003 0.000 1.278 27 A HN -0.033 nan 8.150 nan 0.000 0.414 28 P HA 0.179 nan 4.420 nan 0.000 0.265 28 P C 0.420 177.716 177.300 -0.008 0.000 1.187 28 P CA 0.007 63.104 63.100 -0.005 0.000 0.766 28 P CB 0.324 32.021 31.700 -0.006 0.000 0.820 29 L N 0.853 122.071 121.223 -0.008 0.000 2.650 29 L HA 0.099 4.439 4.340 -0.000 0.000 0.235 29 L C 0.629 177.489 176.870 -0.016 0.000 1.149 29 L CA 0.940 55.774 54.840 -0.010 0.000 0.887 29 L CB -0.372 41.683 42.059 -0.007 0.000 1.021 29 L HN 0.447 nan 8.230 nan 0.000 0.441 30 D N -1.437 118.950 120.400 -0.021 0.000 2.812 30 D HA 0.139 4.779 4.640 -0.000 0.000 0.210 30 D C 0.404 176.680 176.300 -0.039 0.000 1.260 30 D CA -0.089 53.890 54.000 -0.035 0.000 0.817 30 D CB 1.898 42.672 40.800 -0.043 0.000 1.694 30 D HN -0.062 nan 8.370 nan 0.000 0.530 31 G N 2.136 110.908 108.800 -0.047 0.000 2.813 31 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.209 31 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.209 31 G C 0.794 175.659 174.900 -0.059 0.000 1.150 31 G CA -0.119 44.955 45.100 -0.043 0.000 0.785 31 G HN 0.356 nan 8.290 nan 0.000 0.535 32 N N 1.687 120.329 118.700 -0.097 0.000 2.739 32 N HA 0.012 4.752 4.740 -0.000 0.000 0.266 32 N C 0.739 176.196 175.510 -0.088 0.000 1.168 32 N CA -0.398 52.566 53.050 -0.143 0.000 1.055 32 N CB -0.704 37.598 38.487 -0.309 0.000 1.393 32 N HN 0.517 nan 8.380 nan 0.000 0.514 33 N N 0.915 119.593 118.700 -0.037 0.000 2.410 33 N HA 0.029 4.769 4.740 -0.000 0.000 0.231 33 N C -0.650 174.875 175.510 0.026 0.000 1.172 33 N CA -0.265 52.784 53.050 -0.001 0.000 0.849 33 N CB 0.186 38.674 38.487 0.002 0.000 1.116 33 N HN 0.132 nan 8.380 nan 0.000 0.485 34 K N 1.449 121.877 120.400 0.047 0.000 2.404 34 K HA 0.150 4.470 4.320 -0.000 0.000 0.257 34 K C -0.333 176.380 176.600 0.189 0.000 1.026 34 K CA -0.682 55.663 56.287 0.096 0.000 0.951 34 K CB 1.292 33.851 32.500 0.099 0.000 1.203 34 K HN 0.266 nan 8.250 nan 0.000 0.446 35 M N 1.723 121.394 119.600 0.119 0.000 2.252 35 M HA 0.027 4.507 4.480 -0.000 0.000 0.348 35 M C 0.717 177.038 176.300 0.034 0.000 1.334 35 M CA 1.682 57.053 55.300 0.119 0.000 1.071 35 M CB -0.097 32.531 32.600 0.046 0.000 1.763 35 M HN 0.970 nan 8.290 nan 0.000 0.452 36 G N 5.517 114.299 108.800 -0.031 0.000 2.143 36 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.248 36 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.248 36 G C 0.073 174.672 174.900 -0.501 0.000 0.991 36 G CA 0.751 45.587 45.100 -0.439 0.000 0.689 36 G HN 1.032 nan 8.290 nan 0.000 0.522 37 Y N -0.471 119.756 120.300 -0.122 0.000 2.315 37 Y HA 0.080 4.630 4.550 -0.000 0.000 0.288 37 Y C 2.143 178.024 175.900 -0.031 0.000 1.154 37 Y CA 1.406 59.483 58.100 -0.039 0.000 1.229 37 Y CB -0.834 37.663 38.460 0.062 0.000 0.980 37 Y HN 0.595 nan 8.280 nan 0.000 0.540 38 F N -0.401 119.134 119.950 -0.691 0.000 2.811 38 F HA 0.376 4.903 4.527 -0.000 0.000 0.301 38 F C 0.134 175.838 175.800 -0.160 0.000 1.151 38 F CA -1.067 56.682 58.000 -0.419 0.000 1.412 38 F CB -0.992 37.641 39.000 -0.611 0.000 1.113 38 F HN -0.180 nan 8.300 nan 0.000 0.579 39 V N 1.668 121.220 119.914 -0.603 0.000 2.555 39 V HA 0.074 4.193 4.120 -0.000 0.000 0.286 39 V C 0.519 176.520 176.094 -0.155 0.000 1.044 39 V CA -0.453 61.649 62.300 -0.329 0.000 1.026 39 V CB 0.969 32.535 31.823 -0.428 0.000 0.981 39 V HN 0.242 nan 8.190 nan 0.000 0.480 40 T N 8.052 122.557 114.554 -0.082 0.000 2.751 40 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 40 T C -2.181 172.451 174.700 -0.112 0.000 0.919 40 T CA -0.516 61.545 62.100 -0.065 0.000 1.136 40 T CB 0.363 69.208 68.868 -0.038 0.000 0.875 40 T HN 0.518 nan 8.240 nan 0.000 0.532 41 P HA 0.241 nan 4.420 nan 0.000 0.268 41 P C 0.660 177.844 177.300 -0.193 0.000 1.204 41 P CA -0.521 62.520 63.100 -0.098 0.000 0.768 41 P CB 0.801 32.494 31.700 -0.011 0.000 0.842 42 R N 3.279 123.542 120.500 -0.396 0.000 2.100 42 R HA 0.055 4.395 4.340 -0.000 0.000 0.220 42 R C 0.362 176.242 176.300 -0.701 0.000 1.091 42 R CA 1.312 56.973 56.100 -0.733 0.000 0.986 42 R CB -0.107 29.337 30.300 -1.427 0.000 0.888 42 R HN 0.504 nan 8.270 nan 0.000 0.444 43 W N 0.371 121.686 121.300 0.025 0.000 2.639 43 W HA 0.325 4.985 4.660 -0.000 0.000 0.465 43 W C 1.349 177.881 176.519 0.022 0.000 1.742 43 W CA -0.891 56.471 57.345 0.027 0.000 1.798 43 W CB -0.190 29.291 29.460 0.035 0.000 1.950 43 W HN -0.107 nan 8.180 nan 0.000 0.713 44 K N 0.344 120.912 120.400 0.280 0.000 2.001 44 K HA -0.145 4.175 4.320 -0.000 0.000 0.214 44 K C 0.832 177.509 176.600 0.128 0.000 1.050 44 K CA 1.531 57.910 56.287 0.155 0.000 0.934 44 K CB -0.135 32.441 32.500 0.127 0.000 0.718 44 K HN 0.149 nan 8.250 nan 0.000 0.443 45 R N 0.304 120.894 120.500 0.151 0.000 2.854 45 R HA 0.261 4.601 4.340 -0.000 0.000 0.271 45 R C -0.913 175.474 176.300 0.144 0.000 0.996 45 R CA -1.070 55.099 56.100 0.115 0.000 0.961 45 R CB 1.229 31.581 30.300 0.087 0.000 1.182 45 R HN -0.041 nan 8.270 nan 0.000 0.479 46 L N 1.798 123.077 121.223 0.093 0.000 2.525 46 L HA 0.035 4.375 4.340 -0.000 0.000 0.278 46 L C 0.076 177.012 176.870 0.109 0.000 1.218 46 L CA 0.915 55.803 54.840 0.079 0.000 0.878 46 L CB 0.632 42.697 42.059 0.010 0.000 1.127 46 L HN 0.766 nan 8.230 nan 0.000 0.492 47 T N 0.303 114.955 114.554 0.163 0.000 2.934 47 T HA 0.281 4.631 4.350 -0.000 0.000 0.283 47 T C 0.801 175.544 174.700 0.071 0.000 1.005 47 T CA -0.277 61.920 62.100 0.163 0.000 1.041 47 T CB 1.103 70.146 68.868 0.291 0.000 1.042 47 T HN 0.747 nan 8.240 nan 0.000 0.505 48 E N -0.082 120.151 120.200 0.056 0.000 2.110 48 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 48 E C 1.533 178.013 176.600 -0.201 0.000 0.988 48 E CA 0.987 57.342 56.400 -0.075 0.000 0.804 48 E CB -0.264 29.427 29.700 -0.014 0.000 0.745 48 E HN 0.772 nan 8.360 nan 0.000 0.458 49 Y N 1.614 121.841 120.300 -0.122 0.000 2.097 49 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 49 Y C 1.754 177.599 175.900 -0.092 0.000 1.152 49 Y CA 2.276 60.331 58.100 -0.076 0.000 1.136 49 Y CB -0.356 38.213 38.460 0.183 0.000 0.975 49 Y HN 0.056 nan 8.280 nan 0.000 0.498 50 E N 0.195 120.212 120.200 -0.304 0.000 2.047 50 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 50 E C 2.442 178.827 176.600 -0.358 0.000 0.987 50 E CA 1.062 57.205 56.400 -0.428 0.000 0.799 50 E CB -0.409 29.184 29.700 -0.179 0.000 0.752 50 E HN 0.575 nan 8.360 nan 0.000 0.449 51 A N 1.208 123.872 122.820 -0.261 0.000 1.883 51 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 51 A C 2.159 179.586 177.584 -0.262 0.000 1.186 51 A CA 1.268 53.158 52.037 -0.246 0.000 0.624 51 A CB -0.727 18.166 19.000 -0.177 0.000 0.822 51 A HN 0.161 nan 8.150 nan 0.000 0.444 52 L N -0.921 120.105 121.223 -0.329 0.000 2.465 52 L HA -0.059 4.281 4.340 -0.000 0.000 0.224 52 L C 2.173 178.892 176.870 -0.252 0.000 1.145 52 L CA 1.262 55.907 54.840 -0.325 0.000 0.834 52 L CB -0.355 41.374 42.059 -0.550 0.000 0.944 52 L HN 0.392 nan 8.230 nan 0.000 0.451 53 T N -1.846 112.529 114.554 -0.298 0.000 3.151 53 T HA 0.118 4.468 4.350 -0.000 0.000 0.239 53 T C 0.730 175.288 174.700 -0.237 0.000 0.979 53 T CA -0.194 61.752 62.100 -0.257 0.000 1.194 53 T CB 0.241 68.898 68.868 -0.352 0.000 0.982 53 T HN -0.157 nan 8.240 nan 0.000 0.428 54 V N 3.400 123.111 119.914 -0.338 0.000 2.557 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.301 54 V C 0.320 176.199 176.094 -0.357 0.000 1.026 54 V CA 0.454 62.503 62.300 -0.419 0.000 1.137 54 V CB -1.107 30.349 31.823 -0.613 0.000 0.917 54 V HN 0.670 nan 8.190 nan 0.000 0.484 55 Y N 1.169 121.358 120.300 -0.185 0.000 4.943 55 Y HA -0.294 4.255 4.550 -0.000 0.000 0.258 55 Y C 1.678 177.541 175.900 -0.062 0.000 0.930 55 Y CA 0.611 58.550 58.100 -0.268 0.000 1.902 55 Y CB -2.211 36.091 38.460 -0.264 0.000 1.386 55 Y HN 0.679 nan 8.280 nan 0.000 0.558 56 A N -0.005 122.863 122.820 0.080 0.000 1.969 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 56 A C 1.386 179.023 177.584 0.089 0.000 1.169 56 A CA 1.317 53.389 52.037 0.057 0.000 0.635 56 A CB -0.235 18.765 19.000 0.000 0.000 0.810 56 A HN 0.530 nan 8.150 nan 0.000 0.445 57 Q N 1.050 120.918 119.800 0.113 0.000 2.281 57 Q HA 0.155 4.495 4.340 -0.000 0.000 0.267 57 Q C -2.126 173.994 176.000 0.201 0.000 1.053 57 Q CA -1.871 53.965 55.803 0.055 0.000 0.905 57 Q CB 0.751 29.385 28.738 -0.174 0.000 1.195 57 Q HN 0.251 nan 8.270 nan 0.000 0.398 58 P HA -0.004 nan 4.420 nan 0.000 0.249 58 P C -0.980 176.488 177.300 0.279 0.000 1.686 58 P CA -0.045 63.210 63.100 0.259 0.000 0.873 58 P CB -0.081 31.797 31.700 0.298 0.000 1.828 59 N N 0.989 119.840 118.700 0.250 0.000 2.508 59 N HA 0.271 5.011 4.740 -0.000 0.000 0.264 59 N C 0.563 175.994 175.510 -0.132 0.000 1.216 59 N CA 0.016 53.121 53.050 0.091 0.000 0.943 59 N CB 0.753 39.323 38.487 0.139 0.000 1.113 59 N HN 0.199 nan 8.380 nan 0.000 0.447 60 A N 0.693 123.242 122.820 -0.452 0.000 2.252 60 A HA 0.213 4.533 4.320 -0.000 0.000 0.305 60 A C 0.864 178.305 177.584 -0.238 0.000 1.097 60 A CA -0.457 51.370 52.037 -0.350 0.000 0.849 60 A CB 0.211 18.972 19.000 -0.397 0.000 1.142 60 A HN 0.742 nan 8.150 nan 0.000 0.499 61 D N -0.233 120.160 120.400 -0.012 0.000 2.265 61 D HA -0.214 4.426 4.640 -0.000 0.000 0.208 61 D C 1.326 177.713 176.300 0.144 0.000 0.977 61 D CA 1.531 55.582 54.000 0.084 0.000 0.871 61 D CB -0.460 40.421 40.800 0.135 0.000 0.925 61 D HN 0.794 nan 8.370 nan 0.000 0.485 62 W N 0.589 121.939 121.300 0.084 0.000 2.961 62 W HA 0.272 4.932 4.660 -0.000 0.000 0.240 62 W C -0.170 176.435 176.519 0.145 0.000 1.305 62 W CA -0.583 56.820 57.345 0.097 0.000 1.465 62 W CB -0.644 28.855 29.460 0.066 0.000 1.135 62 W HN -0.100 nan 8.180 nan 0.000 0.688 63 I N 2.051 122.576 120.570 -0.074 0.000 2.437 63 I HA 0.339 4.509 4.170 -0.000 0.000 0.279 63 I C 0.705 176.935 176.117 0.188 0.000 1.028 63 I CA -1.075 60.236 61.300 0.019 0.000 1.142 63 I CB 1.070 38.946 38.000 -0.206 0.000 1.266 63 I HN -0.151 nan 8.210 nan 0.000 0.461 64 A N 4.813 127.800 122.820 0.278 0.000 2.538 64 A HA 0.177 4.497 4.320 -0.000 0.000 0.282 64 A C 1.461 179.223 177.584 0.296 0.000 0.945 64 A CA 1.380 53.558 52.037 0.234 0.000 1.041 64 A CB -0.692 18.363 19.000 0.090 0.000 0.791 64 A HN 1.364 nan 8.150 nan 0.000 0.445 65 G N 1.756 110.727 108.800 0.284 0.000 2.213 65 G HA2 0.043 4.003 3.960 -0.000 0.000 0.236 65 G HA3 0.043 4.003 3.960 -0.000 0.000 0.236 65 G C 1.138 176.324 174.900 0.476 0.000 0.991 65 G CA 0.444 45.794 45.100 0.418 0.000 0.629 65 G HN 2.266 nan 8.290 nan 0.000 0.517 66 G N -0.284 108.756 108.800 0.401 0.000 2.491 66 G HA2 0.492 4.452 3.960 -0.000 0.000 0.238 66 G HA3 0.492 4.452 3.960 -0.000 0.000 0.238 66 G C 1.012 175.945 174.900 0.055 0.000 1.277 66 G CA 0.014 45.279 45.100 0.275 0.000 0.851 66 G HN 0.634 nan 8.290 nan 0.000 0.573 67 L N 0.741 121.918 121.223 -0.077 0.000 2.590 67 L HA 0.197 4.537 4.340 -0.000 0.000 0.227 67 L C 1.014 177.834 176.870 -0.083 0.000 1.099 67 L CA -0.217 54.529 54.840 -0.157 0.000 0.872 67 L CB -0.016 41.810 42.059 -0.387 0.000 1.088 67 L HN 0.424 nan 8.230 nan 0.000 0.479 68 D N 0.151 120.504 120.400 -0.078 0.000 2.447 68 D HA 0.146 4.786 4.640 -0.000 0.000 0.265 68 D C -0.778 175.540 176.300 0.031 0.000 1.250 68 D CA -0.222 53.720 54.000 -0.096 0.000 1.046 68 D CB 1.189 41.863 40.800 -0.210 0.000 1.095 68 D HN 0.018 nan 8.370 nan 0.000 0.555 69 W N -1.181 120.086 121.300 -0.056 0.000 3.083 69 W HA 0.509 5.168 4.660 -0.000 0.000 0.333 69 W C -0.195 176.333 176.519 0.015 0.000 1.217 69 W CA -0.792 56.554 57.345 0.001 0.000 1.170 69 W CB 0.133 29.593 29.460 -0.000 0.000 1.437 69 W HN 0.771 nan 8.180 nan 0.000 0.557 70 G N 1.491 110.567 108.800 0.460 0.000 2.781 70 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.683 70 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.683 70 G C -0.927 174.057 174.900 0.139 0.000 1.390 70 G CA -0.174 45.094 45.100 0.280 0.000 0.850 70 G HN 0.819 nan 8.290 nan 0.000 0.557 71 D N -0.730 119.706 120.400 0.059 0.000 2.377 71 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 71 D C 0.684 176.981 176.300 -0.005 0.000 1.196 71 D CA -0.332 53.689 54.000 0.035 0.000 0.962 71 D CB 0.359 41.166 40.800 0.011 0.000 1.127 71 D HN 0.426 nan 8.370 nan 0.000 0.471 72 W N -0.340 121.108 121.300 0.247 0.000 2.112 72 W HA 0.075 4.735 4.660 -0.000 0.000 0.349 72 W C 2.072 178.619 176.519 0.048 0.000 1.289 72 W CA -0.130 57.296 57.345 0.135 0.000 1.256 72 W CB 0.436 29.983 29.460 0.144 0.000 1.148 72 W HN 0.396 nan 8.180 nan 0.000 0.590 73 T N -1.680 113.041 114.554 0.279 0.000 2.942 73 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 73 T C 0.440 175.191 174.700 0.085 0.000 1.062 73 T CA 0.733 62.906 62.100 0.123 0.000 1.139 73 T CB 0.059 68.970 68.868 0.071 0.000 0.883 73 T HN 0.479 nan 8.240 nan 0.000 0.468 74 Q N 0.139 119.988 119.800 0.082 0.000 2.271 74 Q HA 0.480 4.820 4.340 -0.000 0.000 0.268 74 Q C -1.565 174.425 176.000 -0.018 0.000 1.021 74 Q CA -0.810 54.991 55.803 -0.003 0.000 0.802 74 Q CB 1.776 30.471 28.738 -0.072 0.000 1.282 74 Q HN 0.279 nan 8.270 nan 0.000 0.431 75 K N 1.815 122.216 120.400 0.001 0.000 2.312 75 K HA 0.486 4.806 4.320 -0.000 0.000 0.236 75 K C -0.739 175.863 176.600 0.004 0.000 1.079 75 K CA -0.785 55.535 56.287 0.055 0.000 0.900 75 K CB 0.912 33.513 32.500 0.167 0.000 1.297 75 K HN 0.325 nan 8.250 nan 0.000 0.498 76 F N 1.287 121.204 119.950 -0.055 0.000 2.444 76 F HA 0.068 4.595 4.527 -0.000 0.000 0.331 76 F C 1.338 177.129 175.800 -0.014 0.000 1.167 76 F CA -0.017 57.968 58.000 -0.024 0.000 1.262 76 F CB 0.271 39.274 39.000 0.004 0.000 1.196 76 F HN 0.246 nan 8.300 nan 0.000 0.583 77 H N 1.145 120.322 119.070 0.178 0.000 3.034 77 H HA 0.171 4.727 4.556 -0.000 0.000 0.324 77 H C 1.139 176.535 175.328 0.113 0.000 1.015 77 H CA 1.495 57.605 56.048 0.104 0.000 1.429 77 H CB 0.343 30.149 29.762 0.073 0.000 1.429 77 H HN 0.867 nan 8.280 nan 0.000 0.585 78 G N 2.117 111.011 108.800 0.157 0.000 2.313 78 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 78 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 78 G C 0.963 175.911 174.900 0.079 0.000 1.023 78 G CA 0.254 45.418 45.100 0.107 0.000 0.626 78 G HN 1.298 nan 8.290 nan 0.000 0.503 79 G N -0.649 108.212 108.800 0.100 0.000 2.229 79 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.189 79 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.189 79 G C 0.289 175.260 174.900 0.119 0.000 1.000 79 G CA 0.998 46.153 45.100 0.091 0.000 0.663 79 G HN 0.916 nan 8.290 nan 0.000 0.493 80 R N 2.102 122.665 120.500 0.105 0.000 2.537 80 R HA 0.201 4.540 4.340 -0.000 0.000 0.281 80 R C -1.908 174.509 176.300 0.195 0.000 0.988 80 R CA -0.309 55.815 56.100 0.039 0.000 1.077 80 R CB 0.320 30.452 30.300 -0.281 0.000 0.932 80 R HN 0.228 nan 8.270 nan 0.000 0.409 81 P HA 0.033 nan 4.420 nan 0.000 0.274 81 P C -0.014 177.366 177.300 0.134 0.000 1.231 81 P CA -0.168 63.160 63.100 0.379 0.000 0.790 81 P CB 0.931 33.051 31.700 0.701 0.000 0.951 82 S N 0.349 115.852 115.700 -0.328 0.000 2.365 82 S HA -0.094 4.376 4.470 -0.000 0.000 0.225 82 S C 0.444 174.601 174.600 -0.737 0.000 1.039 82 S CA 1.161 58.891 58.200 -0.782 0.000 1.033 82 S CB -0.317 61.887 63.200 -1.660 0.000 0.887 82 S HN 0.557 nan 8.310 nan 0.000 0.447 83 W N -0.247 120.823 121.300 -0.382 0.000 3.032 83 W HA 0.621 5.280 4.660 -0.000 0.000 0.335 83 W C 0.098 176.729 176.519 0.187 0.000 1.154 83 W CA -0.889 56.384 57.345 -0.119 0.000 1.204 83 W CB 1.517 30.872 29.460 -0.176 0.000 1.416 83 W HN 0.190 nan 8.180 nan 0.000 0.521 84 G N 1.160 110.185 108.800 0.375 0.000 2.646 84 G HA2 0.122 4.081 3.960 -0.000 0.000 0.291 84 G HA3 0.122 4.081 3.960 -0.000 0.000 0.291 84 G C 0.127 175.210 174.900 0.304 0.000 1.445 84 G CA -0.639 44.714 45.100 0.421 0.000 0.814 84 G HN 0.356 nan 8.290 nan 0.000 0.495 85 N N 0.269 119.179 118.700 0.350 0.000 2.289 85 N HA -0.120 4.619 4.740 -0.000 0.000 0.184 85 N C 1.930 177.596 175.510 0.260 0.000 1.016 85 N CA 1.506 54.737 53.050 0.301 0.000 0.872 85 N CB 0.089 38.762 38.487 0.311 0.000 0.973 85 N HN 0.879 nan 8.380 nan 0.000 0.433 86 E N 0.856 121.202 120.200 0.244 0.000 2.463 86 E HA -0.114 4.236 4.350 -0.000 0.000 0.201 86 E C 1.007 177.720 176.600 0.188 0.000 1.045 86 E CA 1.179 57.693 56.400 0.190 0.000 0.872 86 E CB -0.478 29.315 29.700 0.156 0.000 0.797 86 E HN 0.324 nan 8.360 nan 0.000 0.538 87 T N -2.398 112.297 114.554 0.235 0.000 3.107 87 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 87 T C 0.440 175.320 174.700 0.300 0.000 1.096 87 T CA 0.289 62.556 62.100 0.279 0.000 1.012 87 T CB 0.614 69.675 68.868 0.321 0.000 0.977 87 T HN 0.084 nan 8.240 nan 0.000 0.527 88 T N -0.077 114.607 114.554 0.216 0.000 2.942 88 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 88 T C -0.061 174.757 174.700 0.197 0.000 1.360 88 T CA -0.595 61.564 62.100 0.098 0.000 1.055 88 T CB 1.888 70.617 68.868 -0.232 0.000 1.261 88 T HN -0.075 nan 8.240 nan 0.000 0.485 89 E N 2.047 122.401 120.200 0.257 0.000 2.216 89 E HA 0.111 4.461 4.350 -0.000 0.000 0.192 89 E C 0.711 177.479 176.600 0.280 0.000 0.988 89 E CA 0.401 56.963 56.400 0.270 0.000 0.834 89 E CB 0.059 29.921 29.700 0.271 0.000 0.772 89 E HN 0.564 nan 8.360 nan 0.000 0.479 90 L N 2.151 123.517 121.223 0.240 0.000 2.426 90 L HA 0.117 4.457 4.340 -0.000 0.000 0.271 90 L C 0.788 177.796 176.870 0.230 0.000 1.169 90 L CA 0.172 55.146 54.840 0.222 0.000 0.836 90 L CB 0.295 42.473 42.059 0.198 0.000 1.112 90 L HN -0.170 nan 8.230 nan 0.000 0.465 91 R N 1.058 121.566 120.500 0.014 0.000 2.854 91 R HA 0.713 5.053 4.340 -0.000 0.000 0.271 91 R C -0.587 175.304 176.300 -0.681 0.000 0.996 91 R CA -0.588 55.232 56.100 -0.466 0.000 0.961 91 R CB 2.243 31.906 30.300 -1.062 0.000 1.182 91 R HN 0.655 nan 8.270 nan 0.000 0.479 92 T N -1.107 112.958 114.554 -0.816 0.000 2.802 92 T HA 0.187 4.537 4.350 -0.000 0.000 0.311 92 T C 0.446 175.019 174.700 -0.212 0.000 1.405 92 T CA -0.528 61.280 62.100 -0.486 0.000 1.016 92 T CB 1.513 69.868 68.868 -0.855 0.000 1.352 92 T HN 0.108 nan 8.240 nan 0.000 0.498 93 V N 1.262 121.192 119.914 0.027 0.000 2.719 93 V HA 0.232 4.352 4.120 -0.000 0.000 0.252 93 V C 0.442 176.543 176.094 0.012 0.000 1.065 93 V CA 1.519 63.874 62.300 0.092 0.000 1.086 93 V CB -0.131 31.748 31.823 0.093 0.000 0.700 93 V HN 0.814 nan 8.190 nan 0.000 0.467 94 D N -2.632 117.712 120.400 -0.093 0.000 2.548 94 D HA 0.099 4.739 4.640 -0.000 0.000 0.214 94 D C -0.284 175.969 176.300 -0.079 0.000 1.345 94 D CA -0.545 53.460 54.000 0.008 0.000 0.945 94 D CB 0.593 41.459 40.800 0.110 0.000 1.499 94 D HN 0.113 nan 8.370 nan 0.000 0.579 95 W N 2.317 123.610 121.300 -0.012 0.000 2.611 95 W HA 0.055 4.715 4.660 -0.000 0.000 0.251 95 W C 1.455 177.795 176.519 -0.298 0.000 1.265 95 W CA -0.024 57.212 57.345 -0.181 0.000 1.295 95 W CB 0.017 29.285 29.460 -0.320 0.000 1.129 95 W HN 0.384 nan 8.180 nan 0.000 0.630 96 F N -0.032 119.986 119.950 0.114 0.000 2.732 96 F HA 0.120 4.647 4.527 -0.000 0.000 0.303 96 F C 1.807 177.556 175.800 -0.085 0.000 1.110 96 F CA 0.470 58.439 58.000 -0.051 0.000 1.355 96 F CB -0.330 38.532 39.000 -0.232 0.000 1.081 96 F HN -0.217 nan 8.300 nan 0.000 0.565 97 K N -0.535 119.928 120.400 0.104 0.000 2.155 97 K HA -0.123 4.196 4.320 -0.000 0.000 0.203 97 K C 1.028 177.647 176.600 0.033 0.000 1.052 97 K CA 0.356 56.663 56.287 0.033 0.000 0.948 97 K CB -0.264 32.243 32.500 0.012 0.000 0.728 97 K HN 0.297 nan 8.250 nan 0.000 0.448 98 H N 1.670 120.737 119.070 -0.005 0.000 3.038 98 H HA -0.017 4.539 4.556 -0.000 0.000 0.338 98 H C -0.511 174.846 175.328 0.049 0.000 1.041 98 H CA 0.620 56.679 56.048 0.019 0.000 1.394 98 H CB 0.519 30.301 29.762 0.032 0.000 1.357 98 H HN -0.076 nan 8.280 nan 0.000 0.600 99 R N 3.514 123.679 120.500 -0.559 0.000 2.564 99 R HA 0.073 4.413 4.340 -0.000 0.000 0.284 99 R C -1.137 174.976 176.300 -0.312 0.000 1.031 99 R CA -0.899 55.044 56.100 -0.261 0.000 0.904 99 R CB 1.420 31.677 30.300 -0.071 0.000 1.199 99 R HN 0.737 nan 8.270 nan 0.000 0.443 100 D N 3.789 124.126 120.400 -0.105 0.000 2.371 100 D HA 0.138 4.778 4.640 -0.000 0.000 0.256 100 D C -1.520 174.819 176.300 0.066 0.000 1.193 100 D CA -1.935 52.062 54.000 -0.006 0.000 0.881 100 D CB 1.390 42.158 40.800 -0.054 0.000 1.143 100 D HN 0.104 nan 8.370 nan 0.000 0.473 101 P HA -0.059 nan 4.420 nan 0.000 0.221 101 P C 1.056 178.346 177.300 -0.017 0.000 1.145 101 P CA 0.860 64.060 63.100 0.166 0.000 0.795 101 P CB 0.197 31.994 31.700 0.162 0.000 0.775 102 L N -1.651 119.546 121.223 -0.044 0.000 2.592 102 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 102 L C 0.501 177.240 176.870 -0.218 0.000 1.127 102 L CA -0.022 54.759 54.840 -0.098 0.000 0.884 102 L CB -0.542 41.510 42.059 -0.013 0.000 1.065 102 L HN -0.123 nan 8.230 nan 0.000 0.457 103 R N 0.716 120.961 120.500 -0.424 0.000 3.322 103 R HA -0.191 4.148 4.340 -0.000 0.000 0.253 103 R C -0.332 175.644 176.300 -0.541 0.000 0.987 103 R CA 0.383 55.944 56.100 -0.898 0.000 0.666 103 R CB -1.852 28.185 30.300 -0.440 0.000 1.072 103 R HN 0.400 nan 8.270 nan 0.000 0.447 104 R N 1.714 122.027 120.500 -0.312 0.000 2.210 104 R HA 0.187 4.526 4.340 -0.000 0.000 0.338 104 R C 0.550 177.128 176.300 0.464 0.000 1.062 104 R CA -0.274 55.885 56.100 0.099 0.000 0.902 104 R CB 0.513 30.926 30.300 0.189 0.000 1.050 104 R HN 0.293 nan 8.270 nan 0.000 0.461 105 W N 2.247 123.743 121.300 0.327 0.000 2.767 105 W HA 0.256 4.916 4.660 -0.000 0.000 0.375 105 W C 1.143 177.908 176.519 0.411 0.000 1.461 105 W CA -0.941 56.647 57.345 0.404 0.000 1.415 105 W CB -0.357 29.302 29.460 0.332 0.000 1.581 105 W HN 0.500 nan 8.180 nan 0.000 0.672 106 H N 0.870 120.247 119.070 0.512 0.000 2.289 106 H HA -0.203 4.353 4.556 -0.000 0.000 0.296 106 H C 2.109 177.352 175.328 -0.140 0.000 1.091 106 H CA 3.343 59.540 56.048 0.247 0.000 1.274 106 H CB -0.414 29.508 29.762 0.266 0.000 1.364 106 H HN 0.534 nan 8.280 nan 0.000 0.490 107 A N 1.285 123.845 122.820 -0.433 0.000 1.859 107 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 107 A C -0.070 177.173 177.584 -0.568 0.000 1.198 107 A CA 1.992 53.662 52.037 -0.611 0.000 0.629 107 A CB -1.546 16.811 19.000 -1.071 0.000 0.830 107 A HN 0.432 nan 8.150 nan 0.000 0.446 108 P HA -0.152 nan 4.420 nan 0.000 0.218 108 P C 1.406 178.519 177.300 -0.312 0.000 1.149 108 P CA 1.204 64.050 63.100 -0.423 0.000 0.817 108 P CB -0.165 31.308 31.700 -0.379 0.000 0.785 109 Y N 1.266 121.275 120.300 -0.485 0.000 2.114 109 Y HA -0.198 4.351 4.550 -0.000 0.000 0.284 109 Y C 2.058 177.655 175.900 -0.504 0.000 1.143 109 Y CA 1.615 59.361 58.100 -0.590 0.000 1.135 109 Y CB -1.068 36.746 38.460 -1.076 0.000 0.980 109 Y HN -0.178 nan 8.280 nan 0.000 0.499 110 V N -0.772 118.797 119.914 -0.576 0.000 2.809 110 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 110 V C 2.234 178.140 176.094 -0.312 0.000 1.080 110 V CA 1.994 64.004 62.300 -0.484 0.000 1.102 110 V CB -0.905 30.728 31.823 -0.317 0.000 0.705 110 V HN 0.385 nan 8.190 nan 0.000 0.475 111 K N 0.679 120.916 120.400 -0.272 0.000 2.002 111 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 111 K C 1.885 178.388 176.600 -0.163 0.000 1.048 111 K CA 2.244 58.424 56.287 -0.178 0.000 0.930 111 K CB -0.322 32.076 32.500 -0.170 0.000 0.714 111 K HN 0.500 nan 8.250 nan 0.000 0.438 112 D N 0.533 120.805 120.400 -0.213 0.000 2.117 112 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 112 D C 1.782 177.991 176.300 -0.151 0.000 0.987 112 D CA 1.132 55.034 54.000 -0.163 0.000 0.829 112 D CB -0.054 40.644 40.800 -0.170 0.000 0.961 112 D HN 0.258 nan 8.370 nan 0.000 0.460 113 K N 0.433 120.660 120.400 -0.288 0.000 2.097 113 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 113 K C 1.978 178.555 176.600 -0.039 0.000 1.050 113 K CA 1.073 57.228 56.287 -0.220 0.000 0.938 113 K CB -0.004 32.238 32.500 -0.431 0.000 0.718 113 K HN 0.040 nan 8.250 nan 0.000 0.442 114 A N 1.400 124.195 122.820 -0.042 0.000 1.902 114 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 114 A C 1.787 179.451 177.584 0.134 0.000 1.181 114 A CA 1.669 53.760 52.037 0.090 0.000 0.623 114 A CB -0.446 18.579 19.000 0.041 0.000 0.818 114 A HN 0.452 nan 8.150 nan 0.000 0.443 115 E N -0.241 119.997 120.200 0.062 0.000 2.085 115 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 115 E C 1.963 178.658 176.600 0.158 0.000 0.994 115 E CA 1.484 57.929 56.400 0.076 0.000 0.801 115 E CB -0.223 29.488 29.700 0.018 0.000 0.743 115 E HN 0.751 nan 8.360 nan 0.000 0.453 116 E N 0.300 120.599 120.200 0.164 0.000 2.110 116 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 116 E C 1.637 178.446 176.600 0.348 0.000 0.988 116 E CA 0.799 57.339 56.400 0.233 0.000 0.804 116 E CB -0.170 29.642 29.700 0.186 0.000 0.745 116 E HN 0.429 nan 8.360 nan 0.000 0.458 117 W N 1.580 122.925 121.300 0.076 0.000 2.378 117 W HA -0.174 4.485 4.660 -0.000 0.000 0.313 117 W C 1.951 178.516 176.519 0.077 0.000 1.197 117 W CA 0.715 58.102 57.345 0.069 0.000 1.304 117 W CB 0.066 29.544 29.460 0.031 0.000 1.148 117 W HN -0.053 nan 8.180 nan 0.000 0.494 118 R N -0.592 119.948 120.500 0.066 0.000 2.096 118 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 118 R C 2.123 178.419 176.300 -0.006 0.000 1.127 118 R CA 1.703 57.731 56.100 -0.119 0.000 0.968 118 R CB -1.285 28.997 30.300 -0.029 0.000 0.861 118 R HN 0.308 nan 8.270 nan 0.000 0.440 119 Y N 2.041 122.351 120.300 0.016 0.000 2.293 119 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 119 Y C 2.135 178.104 175.900 0.116 0.000 1.137 119 Y CA 1.240 59.376 58.100 0.060 0.000 1.202 119 Y CB -0.418 38.097 38.460 0.091 0.000 0.990 119 Y HN -0.107 nan 8.280 nan 0.000 0.537 120 T N 0.282 114.831 114.554 -0.008 0.000 2.746 120 T HA -0.210 4.139 4.350 -0.000 0.000 0.267 120 T C 1.736 176.307 174.700 -0.215 0.000 1.039 120 T CA 1.673 63.760 62.100 -0.022 0.000 1.142 120 T CB -0.463 68.606 68.868 0.334 0.000 0.866 120 T HN 0.509 nan 8.240 nan 0.000 0.444 121 D N 0.505 120.730 120.400 -0.291 0.000 2.117 121 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 121 D C 2.357 178.493 176.300 -0.274 0.000 0.987 121 D CA 1.033 54.816 54.000 -0.362 0.000 0.829 121 D CB 0.013 40.503 40.800 -0.517 0.000 0.961 121 D HN 0.218 nan 8.370 nan 0.000 0.460 122 R N -0.798 119.574 120.500 -0.213 0.000 2.073 122 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 122 R C 2.356 178.526 176.300 -0.217 0.000 1.134 122 R CA 1.258 57.273 56.100 -0.142 0.000 0.952 122 R CB -0.608 29.695 30.300 0.006 0.000 0.850 122 R HN 0.197 nan 8.270 nan 0.000 0.433 123 F N 1.080 120.709 119.950 -0.535 0.000 2.069 123 F HA -0.220 4.307 4.527 -0.000 0.000 0.298 123 F C 1.610 177.098 175.800 -0.520 0.000 1.113 123 F CA 1.634 59.238 58.000 -0.660 0.000 1.214 123 F CB -0.444 37.781 39.000 -1.292 0.000 0.978 123 F HN -0.045 nan 8.300 nan 0.000 0.474 124 L N 0.009 120.728 121.223 -0.840 0.000 2.042 124 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 124 L C 2.572 179.204 176.870 -0.397 0.000 1.076 124 L CA 1.679 55.982 54.840 -0.895 0.000 0.749 124 L CB -0.915 40.650 42.059 -0.823 0.000 0.893 124 L HN 0.292 nan 8.230 nan 0.000 0.432 125 Q N -0.515 119.126 119.800 -0.265 0.000 2.224 125 Q HA -0.119 4.221 4.340 -0.000 0.000 0.203 125 Q C 2.254 178.180 176.000 -0.124 0.000 0.970 125 Q CA 1.253 56.986 55.803 -0.117 0.000 0.865 125 Q CB -0.215 28.461 28.738 -0.105 0.000 0.922 125 Q HN 0.618 nan 8.270 nan 0.000 0.445 126 G N -0.427 108.247 108.800 -0.211 0.000 2.426 126 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.214 126 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.214 126 G C 1.119 175.903 174.900 -0.194 0.000 1.156 126 G CA 0.163 45.159 45.100 -0.173 0.000 0.802 126 G HN 0.324 nan 8.290 nan 0.000 0.534 127 Y N 2.793 122.798 120.300 -0.491 0.000 2.163 127 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 127 Y C 3.185 179.009 175.900 -0.127 0.000 1.136 127 Y CA 2.129 59.983 58.100 -0.409 0.000 1.147 127 Y CB -0.087 37.932 38.460 -0.734 0.000 0.987 127 Y HN 0.309 nan 8.280 nan 0.000 0.509 128 S N 0.190 115.994 115.700 0.173 0.000 2.368 128 S HA -0.183 4.286 4.470 -0.000 0.000 0.224 128 S C 2.202 176.776 174.600 -0.043 0.000 1.029 128 S CA 0.915 59.181 58.200 0.110 0.000 0.988 128 S CB -1.116 62.192 63.200 0.180 0.000 0.838 128 S HN 0.487 nan 8.310 nan 0.000 0.462 129 A N 1.528 124.316 122.820 -0.052 0.000 2.015 129 A HA -0.024 4.296 4.320 -0.000 0.000 0.219 129 A C 1.876 179.403 177.584 -0.094 0.000 1.163 129 A CA 1.568 53.565 52.037 -0.066 0.000 0.646 129 A CB -0.757 18.209 19.000 -0.057 0.000 0.806 129 A HN 0.491 nan 8.150 nan 0.000 0.448 130 D N -1.258 119.060 120.400 -0.138 0.000 2.355 130 D HA 0.201 4.841 4.640 -0.000 0.000 0.218 130 D C 1.328 177.515 176.300 -0.189 0.000 1.004 130 D CA 1.040 54.947 54.000 -0.156 0.000 0.880 130 D CB -0.187 40.506 40.800 -0.178 0.000 0.911 130 D HN 0.479 nan 8.370 nan 0.000 0.528 131 G N 1.159 109.833 108.800 -0.209 0.000 2.258 131 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.274 131 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.274 131 G C 0.933 175.677 174.900 -0.260 0.000 1.021 131 G CA 0.661 45.644 45.100 -0.195 0.000 0.798 131 G HN 0.440 nan 8.290 nan 0.000 0.507 132 Q N -1.166 118.343 119.800 -0.486 0.000 2.437 132 Q HA 0.042 4.382 4.340 -0.000 0.000 0.210 132 Q C 2.549 178.355 176.000 -0.323 0.000 0.972 132 Q CA 1.010 56.513 55.803 -0.500 0.000 0.903 132 Q CB -0.026 28.229 28.738 -0.805 0.000 0.967 132 Q HN 0.691 nan 8.270 nan 0.000 0.486 133 I N 1.077 121.492 120.570 -0.257 0.000 2.454 133 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 133 I C 1.852 177.994 176.117 0.042 0.000 1.156 133 I CA 1.265 62.598 61.300 0.056 0.000 1.433 133 I CB -0.054 38.000 38.000 0.089 0.000 1.082 133 I HN 0.016 nan 8.210 nan 0.000 0.432 134 R N 0.590 121.078 120.500 -0.019 0.000 2.133 134 R HA -0.147 4.193 4.340 -0.000 0.000 0.247 134 R C 1.856 178.176 176.300 0.033 0.000 1.151 134 R CA 1.536 57.638 56.100 0.003 0.000 0.971 134 R CB -0.647 29.638 30.300 -0.024 0.000 0.866 134 R HN 0.481 nan 8.270 nan 0.000 0.447 135 A N 0.349 123.189 122.820 0.034 0.000 2.337 135 A HA 0.140 4.460 4.320 -0.000 0.000 0.227 135 A C 0.652 178.298 177.584 0.103 0.000 1.259 135 A CA -0.302 51.768 52.037 0.054 0.000 0.870 135 A CB -0.109 18.908 19.000 0.029 0.000 0.927 135 A HN 0.177 nan 8.150 nan 0.000 0.497 136 M N 1.340 121.027 119.600 0.146 0.000 2.180 136 M HA 0.154 4.634 4.480 -0.000 0.000 0.358 136 M C -0.012 176.430 176.300 0.236 0.000 1.233 136 M CA -0.451 54.980 55.300 0.219 0.000 1.114 136 M CB 0.455 33.221 32.600 0.277 0.000 1.594 136 M HN 0.388 nan 8.290 nan 0.000 0.467 137 N N 5.921 124.798 118.700 0.296 0.000 2.447 137 N HA 0.031 4.771 4.740 -0.000 0.000 0.263 137 N C -2.181 173.519 175.510 0.317 0.000 1.226 137 N CA -0.812 52.429 53.050 0.319 0.000 0.906 137 N CB 1.107 39.877 38.487 0.471 0.000 1.060 137 N HN 0.447 nan 8.380 nan 0.000 0.468 138 P HA -0.081 nan 4.420 nan 0.000 0.215 138 P C 1.074 178.507 177.300 0.222 0.000 1.153 138 P CA 1.503 64.729 63.100 0.210 0.000 0.853 138 P CB 0.197 31.993 31.700 0.160 0.000 0.788 139 T N -1.431 113.266 114.554 0.237 0.000 2.777 139 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 139 T C 1.436 176.312 174.700 0.293 0.000 1.040 139 T CA 0.899 63.143 62.100 0.240 0.000 1.141 139 T CB -0.953 68.071 68.868 0.260 0.000 0.868 139 T HN 0.281 nan 8.240 nan 0.000 0.444 140 W N 2.939 124.280 121.300 0.069 0.000 2.335 140 W HA -0.171 4.489 4.660 -0.000 0.000 0.311 140 W C 2.401 179.049 176.519 0.215 0.000 1.213 140 W CA 1.410 58.740 57.345 -0.025 0.000 1.274 140 W CB -0.378 28.837 29.460 -0.408 0.000 1.148 140 W HN 0.166 nan 8.180 nan 0.000 0.498 141 R N 0.587 121.210 120.500 0.205 0.000 2.070 141 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 141 R C 1.795 178.220 176.300 0.209 0.000 1.138 141 R CA 2.383 58.595 56.100 0.187 0.000 0.936 141 R CB -0.791 29.670 30.300 0.268 0.000 0.839 141 R HN 0.005 nan 8.270 nan 0.000 0.429 142 D N -0.456 120.062 120.400 0.197 0.000 2.224 142 D HA -0.135 4.504 4.640 -0.000 0.000 0.205 142 D C 1.599 177.892 176.300 -0.012 0.000 0.965 142 D CA 1.108 55.177 54.000 0.116 0.000 0.852 142 D CB 0.081 40.931 40.800 0.084 0.000 0.947 142 D HN 0.531 nan 8.370 nan 0.000 0.494 143 E N -0.664 119.527 120.200 -0.016 0.000 2.134 143 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 143 E C 1.595 178.046 176.600 -0.247 0.000 0.937 143 E CA 0.043 56.343 56.400 -0.168 0.000 0.874 143 E CB -0.061 29.523 29.700 -0.195 0.000 0.853 143 E HN 0.038 nan 8.360 nan 0.000 0.471 144 F N 0.819 120.718 119.950 -0.085 0.000 2.293 144 F HA -0.023 4.504 4.527 -0.000 0.000 0.297 144 F C 2.114 177.863 175.800 -0.085 0.000 1.089 144 F CA 0.343 58.282 58.000 -0.101 0.000 1.377 144 F CB 0.031 38.585 39.000 -0.743 0.000 1.051 144 F HN 0.154 nan 8.300 nan 0.000 0.511 145 I N -0.029 120.471 120.570 -0.117 0.000 2.206 145 I HA -0.224 3.946 4.170 -0.000 0.000 0.239 145 I C 2.360 178.606 176.117 0.215 0.000 1.078 145 I CA 1.131 62.481 61.300 0.082 0.000 1.367 145 I CB -1.505 36.537 38.000 0.071 0.000 1.078 145 I HN 0.239 nan 8.210 nan 0.000 0.413 146 N N 1.178 119.988 118.700 0.183 0.000 2.084 146 N HA -0.234 4.506 4.740 -0.000 0.000 0.190 146 N C 2.143 177.636 175.510 -0.027 0.000 1.030 146 N CA 1.511 54.631 53.050 0.116 0.000 0.849 146 N CB 0.324 38.744 38.487 -0.112 0.000 1.012 146 N HN 0.327 nan 8.380 nan 0.000 0.423 147 R N -1.018 119.403 120.500 -0.132 0.000 2.055 147 R HA -0.030 4.310 4.340 -0.000 0.000 0.221 147 R C 1.935 178.099 176.300 -0.226 0.000 1.154 147 R CA 0.716 56.637 56.100 -0.298 0.000 0.975 147 R CB -0.330 29.598 30.300 -0.619 0.000 0.869 147 R HN 0.216 nan 8.270 nan 0.000 0.437 148 Y N -0.923 119.495 120.300 0.195 0.000 2.243 148 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 148 Y C 2.224 178.453 175.900 0.548 0.000 1.124 148 Y CA 0.999 59.379 58.100 0.467 0.000 1.159 148 Y CB -0.352 38.384 38.460 0.460 0.000 1.008 148 Y HN 0.281 nan 8.280 nan 0.000 0.527 149 W N 0.981 122.376 121.300 0.157 0.000 2.409 149 W HA -0.096 4.563 4.660 -0.000 0.000 0.299 149 W C 2.057 178.536 176.519 -0.066 0.000 1.203 149 W CA 1.145 58.279 57.345 -0.353 0.000 1.298 149 W CB -0.372 28.789 29.460 -0.499 0.000 1.127 149 W HN 0.159 nan 8.180 nan 0.000 0.528 150 G N 0.915 109.721 108.800 0.010 0.000 2.446 150 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 150 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 150 G C 1.620 176.474 174.900 -0.077 0.000 1.168 150 G CA 1.633 46.666 45.100 -0.112 0.000 0.771 150 G HN 0.360 nan 8.290 nan 0.000 0.551 151 A N 0.118 122.978 122.820 0.066 0.000 1.972 151 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 151 A C 2.119 179.604 177.584 -0.164 0.000 1.169 151 A CA 1.445 53.548 52.037 0.109 0.000 0.635 151 A CB -0.524 18.601 19.000 0.208 0.000 0.810 151 A HN 0.393 nan 8.150 nan 0.000 0.446 152 F N 1.085 120.786 119.950 -0.416 0.000 2.333 152 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 152 F C 1.776 177.200 175.800 -0.627 0.000 1.083 152 F CA 1.140 58.823 58.000 -0.528 0.000 1.395 152 F CB -0.265 38.495 39.000 -0.399 0.000 1.056 152 F HN 0.294 nan 8.300 nan 0.000 0.529 153 L N -1.409 119.401 121.223 -0.687 0.000 2.083 153 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 153 L C 1.865 178.182 176.870 -0.921 0.000 1.083 153 L CA 1.840 56.189 54.840 -0.820 0.000 0.752 153 L CB -2.002 39.566 42.059 -0.818 0.000 0.899 153 L HN 0.004 nan 8.230 nan 0.000 0.433 154 F N 0.646 120.046 119.950 -0.917 0.000 2.293 154 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 154 F C 2.623 177.705 175.800 -1.196 0.000 1.086 154 F CA 1.468 58.811 58.000 -1.094 0.000 1.375 154 F CB -0.889 37.053 39.000 -1.762 0.000 1.045 154 F HN 0.361 nan 8.300 nan 0.000 0.516 155 N N 0.763 118.686 118.700 -1.295 0.000 2.080 155 N HA -0.180 4.560 4.740 -0.000 0.000 0.189 155 N C 1.743 176.961 175.510 -0.486 0.000 1.036 155 N CA 1.509 54.100 53.050 -0.765 0.000 0.846 155 N CB -0.030 38.059 38.487 -0.663 0.000 1.015 155 N HN 0.192 nan 8.380 nan 0.000 0.423 156 E N 0.073 119.857 120.200 -0.693 0.000 2.110 156 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 156 E C 1.754 178.210 176.600 -0.240 0.000 0.988 156 E CA 0.676 56.832 56.400 -0.407 0.000 0.804 156 E CB -0.644 28.794 29.700 -0.435 0.000 0.745 156 E HN 0.537 nan 8.360 nan 0.000 0.458 157 Y N 1.442 121.493 120.300 -0.415 0.000 2.181 157 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 157 Y C 2.348 178.130 175.900 -0.197 0.000 1.146 157 Y CA 1.746 59.673 58.100 -0.288 0.000 1.164 157 Y CB -0.603 37.617 38.460 -0.401 0.000 0.982 157 Y HN 0.016 nan 8.280 nan 0.000 0.515 158 G N 0.243 108.884 108.800 -0.266 0.000 2.402 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 158 G C 1.673 176.341 174.900 -0.387 0.000 1.162 158 G CA 1.084 46.008 45.100 -0.293 0.000 0.777 158 G HN 0.443 nan 8.290 nan 0.000 0.539 159 L N -0.383 120.722 121.223 -0.196 0.000 2.141 159 L HA 0.012 4.352 4.340 -0.000 0.000 0.209 159 L C 2.575 179.413 176.870 -0.054 0.000 1.094 159 L CA 0.985 55.758 54.840 -0.112 0.000 0.763 159 L CB -0.533 41.532 42.059 0.010 0.000 0.908 159 L HN 0.293 nan 8.230 nan 0.000 0.437 160 F N 1.746 121.532 119.950 -0.273 0.000 2.046 160 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 160 F C 2.055 177.650 175.800 -0.343 0.000 1.123 160 F CA 2.074 59.904 58.000 -0.284 0.000 1.199 160 F CB -0.751 38.011 39.000 -0.396 0.000 0.972 160 F HN 0.038 nan 8.300 nan 0.000 0.474 161 N N 0.291 118.167 118.700 -1.373 0.000 2.272 161 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 161 N C 1.861 176.646 175.510 -1.209 0.000 1.014 161 N CA 0.999 53.040 53.050 -1.681 0.000 0.870 161 N CB -0.370 36.660 38.487 -2.429 0.000 0.975 161 N HN 0.474 nan 8.380 nan 0.000 0.433 162 A N -0.015 122.303 122.820 -0.837 0.000 2.125 162 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 162 A C 1.129 178.495 177.584 -0.363 0.000 1.156 162 A CA 1.300 53.071 52.037 -0.443 0.000 0.671 162 A CB -0.549 18.236 19.000 -0.358 0.000 0.794 162 A HN 0.389 nan 8.150 nan 0.000 0.459 163 H N -0.446 118.406 119.070 -0.364 0.000 2.548 163 H HA 0.043 4.599 4.556 -0.000 0.000 0.265 163 H C 2.407 177.604 175.328 -0.218 0.000 0.969 163 H CA 0.780 56.709 56.048 -0.198 0.000 1.155 163 H CB 0.094 29.784 29.762 -0.120 0.000 1.394 163 H HN 0.659 nan 8.280 nan 0.000 0.570 164 S N 0.248 115.819 115.700 -0.215 0.000 2.359 164 S HA -0.325 4.145 4.470 -0.000 0.000 0.224 164 S C 2.093 176.646 174.600 -0.078 0.000 1.035 164 S CA 1.579 59.681 58.200 -0.163 0.000 1.018 164 S CB -0.231 62.863 63.200 -0.176 0.000 0.876 164 S HN 0.577 nan 8.310 nan 0.000 0.448 165 Q N 1.476 121.240 119.800 -0.061 0.000 2.124 165 Q HA -0.039 4.301 4.340 -0.000 0.000 0.202 165 Q C 2.257 178.243 176.000 -0.023 0.000 0.977 165 Q CA 1.551 57.337 55.803 -0.030 0.000 0.850 165 Q CB -0.922 27.799 28.738 -0.029 0.000 0.901 165 Q HN 0.719 nan 8.270 nan 0.000 0.429 166 G N 0.219 109.018 108.800 -0.001 0.000 2.422 166 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 166 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 166 G C 1.448 176.253 174.900 -0.160 0.000 1.146 166 G CA 0.757 45.848 45.100 -0.016 0.000 0.769 166 G HN 0.490 nan 8.290 nan 0.000 0.547 167 A N 0.629 123.391 122.820 -0.097 0.000 1.978 167 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 167 A C 2.316 179.834 177.584 -0.109 0.000 1.170 167 A CA 2.187 54.154 52.037 -0.117 0.000 0.636 167 A CB -0.296 18.661 19.000 -0.072 0.000 0.810 167 A HN 0.353 nan 8.150 nan 0.000 0.448 168 R N -0.229 120.221 120.500 -0.083 0.000 2.112 168 R HA 0.038 4.378 4.340 -0.000 0.000 0.216 168 R C 1.430 177.734 176.300 0.006 0.000 1.080 168 R CA 1.573 57.656 56.100 -0.029 0.000 0.996 168 R CB -0.193 30.093 30.300 -0.024 0.000 0.902 168 R HN 0.414 nan 8.270 nan 0.000 0.449 169 E N 0.652 120.747 120.200 -0.175 0.000 2.415 169 E HA 0.228 4.578 4.350 -0.000 0.000 0.197 169 E C 0.135 176.115 176.600 -1.033 0.000 1.007 169 E CA 0.534 56.733 56.400 -0.336 0.000 0.890 169 E CB 0.035 29.573 29.700 -0.270 0.000 0.891 169 E HN 0.338 nan 8.360 nan 0.000 0.496 170 A N 1.636 123.662 122.820 -1.324 0.000 2.598 170 A HA -0.071 4.249 4.320 -0.000 0.000 0.239 170 A C 1.000 177.700 177.584 -1.474 0.000 1.032 170 A CA 0.361 51.247 52.037 -1.917 0.000 0.760 170 A CB -0.088 18.262 19.000 -1.084 0.000 0.946 170 A HN 0.244 nan 8.150 nan 0.000 0.512 171 L N 2.190 122.547 121.223 -1.444 0.000 2.627 171 L HA 0.126 4.466 4.340 -0.000 0.000 0.232 171 L C 0.797 177.096 176.870 -0.952 0.000 1.150 171 L CA 0.706 54.883 54.840 -1.103 0.000 0.917 171 L CB -0.931 40.353 42.059 -1.291 0.000 1.104 171 L HN 0.877 nan 8.230 nan 0.000 0.445 172 S N -3.587 111.593 115.700 -0.866 0.000 2.587 172 S HA 0.190 4.660 4.470 -0.000 0.000 0.269 172 S C -0.058 174.224 174.600 -0.531 0.000 1.154 172 S CA -0.600 57.117 58.200 -0.804 0.000 0.824 172 S CB 1.359 64.047 63.200 -0.853 0.000 1.118 172 S HN 0.151 nan 8.310 nan 0.000 0.462 173 D N 1.542 121.748 120.400 -0.324 0.000 2.097 173 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 173 D C 2.149 178.330 176.300 -0.197 0.000 0.984 173 D CA 1.580 55.448 54.000 -0.220 0.000 0.826 173 D CB -0.907 39.835 40.800 -0.097 0.000 0.973 173 D HN 0.600 nan 8.370 nan 0.000 0.460 174 V N -0.008 119.830 119.914 -0.126 0.000 2.392 174 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 174 V C 2.488 178.602 176.094 0.032 0.000 1.059 174 V CA 2.332 64.612 62.300 -0.032 0.000 1.051 174 V CB -1.917 29.915 31.823 0.016 0.000 0.658 174 V HN 0.474 nan 8.190 nan 0.000 0.455 175 T N -0.603 113.918 114.554 -0.055 0.000 2.812 175 T HA -0.197 4.152 4.350 -0.000 0.000 0.264 175 T C 2.047 176.539 174.700 -0.346 0.000 1.042 175 T CA 1.433 63.432 62.100 -0.169 0.000 1.140 175 T CB -0.493 68.310 68.868 -0.108 0.000 0.870 175 T HN 0.577 nan 8.240 nan 0.000 0.445 176 R N 0.904 121.172 120.500 -0.386 0.000 2.081 176 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 176 R C 2.251 178.279 176.300 -0.453 0.000 1.131 176 R CA 1.490 57.341 56.100 -0.415 0.000 0.960 176 R CB -0.739 29.324 30.300 -0.395 0.000 0.856 176 R HN 0.336 nan 8.270 nan 0.000 0.436 177 V N 0.444 120.081 119.914 -0.462 0.000 2.343 177 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 177 V C 2.318 177.829 176.094 -0.971 0.000 1.051 177 V CA 2.087 63.962 62.300 -0.708 0.000 1.036 177 V CB -0.365 31.154 31.823 -0.506 0.000 0.654 177 V HN 0.388 nan 8.190 nan 0.000 0.451 178 S N -0.085 115.208 115.700 -0.679 0.000 2.356 178 S HA -0.147 4.322 4.470 -0.000 0.000 0.223 178 S C 1.884 175.615 174.600 -1.447 0.000 1.032 178 S CA 1.428 59.106 58.200 -0.870 0.000 1.005 178 S CB -0.347 62.502 63.200 -0.585 0.000 0.867 178 S HN 0.346 nan 8.310 nan 0.000 0.449 179 L N 1.514 122.067 121.223 -1.117 0.000 2.046 179 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 179 L C 2.559 179.254 176.870 -0.291 0.000 1.077 179 L CA 1.708 56.158 54.840 -0.649 0.000 0.747 179 L CB -1.046 40.859 42.059 -0.256 0.000 0.896 179 L HN 0.293 nan 8.230 nan 0.000 0.432 180 A N -1.082 121.515 122.820 -0.372 0.000 1.902 180 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 180 A C 2.310 179.875 177.584 -0.031 0.000 1.181 180 A CA 1.663 53.577 52.037 -0.205 0.000 0.623 180 A CB -0.981 17.835 19.000 -0.307 0.000 0.818 180 A HN 0.428 nan 8.150 nan 0.000 0.443 181 F N -2.000 117.731 119.950 -0.366 0.000 2.234 181 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 181 F C 2.262 178.058 175.800 -0.006 0.000 1.087 181 F CA -0.006 57.761 58.000 -0.388 0.000 1.340 181 F CB -0.206 38.392 39.000 -0.669 0.000 1.031 181 F HN 0.352 nan 8.300 nan 0.000 0.500 182 W N 0.682 122.022 121.300 0.066 0.000 2.381 182 W HA 0.010 4.670 4.660 -0.000 0.000 0.301 182 W C 2.510 178.951 176.519 -0.130 0.000 1.205 182 W CA 0.994 58.336 57.345 -0.006 0.000 1.285 182 W CB -1.735 27.724 29.460 -0.002 0.000 1.133 182 W HN -0.045 nan 8.180 nan 0.000 0.521 183 G N -0.406 108.305 108.800 -0.149 0.000 2.404 183 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.215 183 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.215 183 G C 1.472 176.492 174.900 0.201 0.000 1.174 183 G CA 0.636 45.524 45.100 -0.353 0.000 0.780 183 G HN 0.112 nan 8.290 nan 0.000 0.537 184 F N 1.739 121.748 119.950 0.099 0.000 2.216 184 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 184 F C 2.093 177.908 175.800 0.025 0.000 1.085 184 F CA 1.412 59.470 58.000 0.096 0.000 1.326 184 F CB 0.004 39.099 39.000 0.157 0.000 1.027 184 F HN 0.086 nan 8.300 nan 0.000 0.497 185 D N -0.382 120.099 120.400 0.134 0.000 2.224 185 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 185 D C 2.221 178.548 176.300 0.046 0.000 0.965 185 D CA 0.727 54.715 54.000 -0.020 0.000 0.852 185 D CB -0.039 40.748 40.800 -0.021 0.000 0.947 185 D HN 0.087 nan 8.370 nan 0.000 0.494 186 K N 0.420 120.857 120.400 0.062 0.000 2.062 186 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 186 K C 2.054 178.583 176.600 -0.118 0.000 1.051 186 K CA 0.246 56.561 56.287 0.046 0.000 0.941 186 K CB -0.460 32.102 32.500 0.102 0.000 0.719 186 K HN 0.201 nan 8.250 nan 0.000 0.440 187 I N 2.185 122.576 120.570 -0.298 0.000 2.315 187 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 187 I C 1.834 177.663 176.117 -0.480 0.000 1.117 187 I CA 1.509 62.446 61.300 -0.605 0.000 1.404 187 I CB -0.384 36.857 38.000 -1.265 0.000 1.071 187 I HN 0.093 nan 8.210 nan 0.000 0.419 188 D N 0.529 120.664 120.400 -0.443 0.000 2.104 188 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 188 D C 2.180 178.381 176.300 -0.166 0.000 0.994 188 D CA 1.813 55.609 54.000 -0.339 0.000 0.830 188 D CB -0.227 40.417 40.800 -0.260 0.000 0.959 188 D HN 0.486 nan 8.370 nan 0.000 0.452 189 I N 0.551 121.086 120.570 -0.059 0.000 2.226 189 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 189 I C 2.560 178.562 176.117 -0.192 0.000 1.100 189 I CA 1.090 62.371 61.300 -0.032 0.000 1.374 189 I CB -0.336 37.698 38.000 0.056 0.000 1.057 189 I HN 0.004 nan 8.210 nan 0.000 0.413 190 A N 0.262 122.915 122.820 -0.278 0.000 1.940 190 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 190 A C 2.243 179.585 177.584 -0.404 0.000 1.176 190 A CA 1.703 53.500 52.037 -0.400 0.000 0.631 190 A CB -0.614 18.153 19.000 -0.388 0.000 0.814 190 A HN 0.511 nan 8.150 nan 0.000 0.446 191 Q N -1.388 118.200 119.800 -0.353 0.000 2.230 191 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 191 Q C 1.932 177.760 176.000 -0.287 0.000 0.963 191 Q CA 1.053 56.656 55.803 -0.334 0.000 0.866 191 Q CB -0.161 28.368 28.738 -0.349 0.000 0.931 191 Q HN 0.530 nan 8.270 nan 0.000 0.452 192 M N -0.135 119.317 119.600 -0.246 0.000 2.349 192 M HA -0.032 4.448 4.480 -0.000 0.000 0.266 192 M C 1.972 178.011 176.300 -0.435 0.000 1.076 192 M CA 1.115 56.263 55.300 -0.252 0.000 1.126 192 M CB -0.372 32.222 32.600 -0.009 0.000 1.392 192 M HN 0.251 nan 8.290 nan 0.000 0.440 193 I N -0.190 120.163 120.570 -0.363 0.000 2.202 193 I HA -0.292 3.877 4.170 -0.000 0.000 0.242 193 I C 2.576 178.494 176.117 -0.332 0.000 1.091 193 I CA 1.112 62.166 61.300 -0.410 0.000 1.368 193 I CB -0.372 37.215 38.000 -0.689 0.000 1.058 193 I HN 0.251 nan 8.210 nan 0.000 0.410 194 Q N 1.319 120.924 119.800 -0.325 0.000 2.079 194 Q HA -0.205 4.135 4.340 -0.000 0.000 0.200 194 Q C 2.079 177.980 176.000 -0.165 0.000 0.974 194 Q CA 1.646 57.311 55.803 -0.230 0.000 0.840 194 Q CB -0.500 28.085 28.738 -0.256 0.000 0.898 194 Q HN 0.435 nan 8.270 nan 0.000 0.430 195 L N 0.688 121.785 121.223 -0.210 0.000 2.013 195 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 195 L C 2.312 179.099 176.870 -0.138 0.000 1.073 195 L CA 2.470 57.228 54.840 -0.137 0.000 0.753 195 L CB -0.538 41.443 42.059 -0.130 0.000 0.890 195 L HN 0.463 nan 8.230 nan 0.000 0.432 196 E N -0.719 119.273 120.200 -0.346 0.000 2.077 196 E HA -0.261 4.088 4.350 -0.000 0.000 0.193 196 E C 2.304 178.905 176.600 0.001 0.000 0.989 196 E CA 1.184 57.463 56.400 -0.202 0.000 0.800 196 E CB -0.064 29.475 29.700 -0.269 0.000 0.746 196 E HN 0.488 nan 8.360 nan 0.000 0.452 197 R N -0.392 120.113 120.500 0.008 0.000 2.096 197 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 197 R C 2.504 178.874 176.300 0.116 0.000 1.127 197 R CA 1.067 57.246 56.100 0.132 0.000 0.968 197 R CB -0.397 30.020 30.300 0.196 0.000 0.861 197 R HN 0.251 nan 8.270 nan 0.000 0.440 198 G N 0.585 109.432 108.800 0.077 0.000 2.408 198 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 198 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 198 G C 1.192 176.144 174.900 0.086 0.000 1.150 198 G CA 0.182 45.333 45.100 0.085 0.000 0.776 198 G HN 0.234 nan 8.290 nan 0.000 0.542 199 F N 1.328 121.240 119.950 -0.065 0.000 2.102 199 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 199 F C 2.439 178.154 175.800 -0.140 0.000 1.105 199 F CA 1.074 59.032 58.000 -0.070 0.000 1.239 199 F CB -0.358 38.615 39.000 -0.044 0.000 0.991 199 F HN 0.033 nan 8.300 nan 0.000 0.474 200 L N -0.009 121.031 121.223 -0.305 0.000 2.079 200 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 200 L C 2.713 179.233 176.870 -0.584 0.000 1.081 200 L CA 1.208 55.641 54.840 -0.679 0.000 0.752 200 L CB -1.148 40.150 42.059 -1.268 0.000 0.896 200 L HN 0.269 nan 8.230 nan 0.000 0.433 201 A N -0.371 122.286 122.820 -0.271 0.000 2.067 201 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 201 A C 2.308 179.872 177.584 -0.034 0.000 1.158 201 A CA 1.404 53.488 52.037 0.078 0.000 0.661 201 A CB -0.220 18.912 19.000 0.219 0.000 0.801 201 A HN 0.347 nan 8.150 nan 0.000 0.452 202 K N -0.382 119.931 120.400 -0.145 0.000 2.098 202 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 202 K C 1.694 178.170 176.600 -0.207 0.000 1.051 202 K CA 1.390 57.588 56.287 -0.149 0.000 0.957 202 K CB -0.191 32.223 32.500 -0.144 0.000 0.738 202 K HN 0.750 nan 8.250 nan 0.000 0.447 203 I N -2.027 118.327 120.570 -0.359 0.000 3.793 203 I HA 0.105 4.275 4.170 -0.000 0.000 0.315 203 I C -0.158 175.851 176.117 -0.181 0.000 1.275 203 I CA -0.045 61.073 61.300 -0.302 0.000 1.214 203 I CB 0.658 38.385 38.000 -0.454 0.000 1.018 203 I HN -0.306 nan 8.210 nan 0.000 0.439 204 V N 3.117 122.943 119.914 -0.147 0.000 2.380 204 V HA 0.427 4.546 4.120 -0.000 0.000 0.286 204 V C -2.419 173.697 176.094 0.036 0.000 1.015 204 V CA -1.496 60.779 62.300 -0.041 0.000 0.834 204 V CB 1.096 32.901 31.823 -0.030 0.000 1.009 204 V HN 0.047 nan 8.190 nan 0.000 0.428 205 P HA 0.254 nan 4.420 nan 0.000 0.263 205 P C 1.070 178.412 177.300 0.071 0.000 1.195 205 P CA 1.448 64.572 63.100 0.040 0.000 0.762 205 P CB 0.684 32.398 31.700 0.022 0.000 0.799 206 G N 2.861 111.703 108.800 0.070 0.000 2.234 206 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.235 206 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.235 206 G C 0.090 175.037 174.900 0.079 0.000 0.997 206 G CA -0.526 44.610 45.100 0.060 0.000 0.623 206 G HN 0.531 nan 8.290 nan 0.000 0.514 207 F N 2.893 122.836 119.950 -0.012 0.000 2.541 207 F HA 0.493 5.020 4.527 -0.000 0.000 0.378 207 F C 0.319 176.109 175.800 -0.016 0.000 1.068 207 F CA -0.277 57.716 58.000 -0.011 0.000 1.199 207 F CB 0.751 39.745 39.000 -0.010 0.000 1.091 207 F HN 0.054 nan 8.300 nan 0.000 0.555 208 D N 5.481 125.703 120.400 -0.297 0.000 2.317 208 D HA 0.055 4.695 4.640 -0.000 0.000 0.234 208 D C 0.702 176.929 176.300 -0.122 0.000 1.112 208 D CA -0.304 53.607 54.000 -0.149 0.000 0.840 208 D CB 0.994 41.689 40.800 -0.175 0.000 1.078 208 D HN 0.767 nan 8.370 nan 0.000 0.486 209 E N 1.643 121.891 120.200 0.081 0.000 2.482 209 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 209 E C 0.616 177.230 176.600 0.024 0.000 1.047 209 E CA -0.300 56.174 56.400 0.123 0.000 0.869 209 E CB 0.134 29.915 29.700 0.135 0.000 0.836 209 E HN 0.184 nan 8.360 nan 0.000 0.520 210 S N 0.954 116.643 115.700 -0.018 0.000 2.563 210 S HA -0.041 4.429 4.470 -0.000 0.000 0.284 210 S C 1.191 175.773 174.600 -0.029 0.000 1.331 210 S CA 0.409 58.593 58.200 -0.027 0.000 1.047 210 S CB 0.914 64.090 63.200 -0.039 0.000 0.859 210 S HN 0.418 nan 8.310 nan 0.000 0.514 211 T N 2.458 117.007 114.554 -0.009 0.000 3.129 211 T HA 0.238 4.588 4.350 -0.000 0.000 0.251 211 T C 1.863 176.581 174.700 0.030 0.000 1.117 211 T CA 0.464 62.584 62.100 0.034 0.000 1.034 211 T CB -0.386 68.533 68.868 0.085 0.000 0.968 211 T HN 0.728 nan 8.240 nan 0.000 0.526 212 A N 1.787 124.599 122.820 -0.014 0.000 1.884 212 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 212 A C 2.510 180.058 177.584 -0.061 0.000 1.197 212 A CA 2.152 54.166 52.037 -0.038 0.000 0.637 212 A CB -1.322 17.651 19.000 -0.045 0.000 0.827 212 A HN 0.421 nan 8.150 nan 0.000 0.450 213 V N 0.349 120.217 119.914 -0.077 0.000 2.270 213 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 213 V C -0.072 175.966 176.094 -0.094 0.000 1.043 213 V CA 2.457 64.696 62.300 -0.102 0.000 1.014 213 V CB -1.530 30.208 31.823 -0.142 0.000 0.645 213 V HN 0.401 nan 8.190 nan 0.000 0.447 214 P HA -0.168 nan 4.420 nan 0.000 0.217 214 P C 1.656 178.930 177.300 -0.043 0.000 1.150 214 P CA 1.454 64.560 63.100 0.010 0.000 0.832 214 P CB -0.002 31.762 31.700 0.107 0.000 0.787 215 K N -0.198 120.111 120.400 -0.151 0.000 2.097 215 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 215 K C 1.981 178.411 176.600 -0.283 0.000 1.050 215 K CA 1.315 57.257 56.287 -0.574 0.000 0.938 215 K CB -0.542 31.719 32.500 -0.397 0.000 0.718 215 K HN -0.048 nan 8.250 nan 0.000 0.442 216 A N 0.878 123.611 122.820 -0.146 0.000 1.969 216 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 216 A C 1.928 179.478 177.584 -0.057 0.000 1.169 216 A CA 1.694 53.675 52.037 -0.094 0.000 0.635 216 A CB -0.448 18.505 19.000 -0.077 0.000 0.810 216 A HN 0.441 nan 8.150 nan 0.000 0.445 217 E N -0.428 119.752 120.200 -0.034 0.000 2.047 217 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 217 E C 1.844 178.540 176.600 0.160 0.000 0.987 217 E CA 1.432 57.862 56.400 0.051 0.000 0.799 217 E CB -0.479 29.240 29.700 0.032 0.000 0.752 217 E HN 0.716 nan 8.360 nan 0.000 0.449 218 W N 1.139 122.378 121.300 -0.102 0.000 2.355 218 W HA -0.207 4.453 4.660 -0.000 0.000 0.309 218 W C 1.852 178.317 176.519 -0.090 0.000 1.206 218 W CA 2.766 60.044 57.345 -0.112 0.000 1.284 218 W CB -0.609 28.625 29.460 -0.377 0.000 1.145 218 W HN 0.297 nan 8.180 nan 0.000 0.502 219 T N -1.598 112.869 114.554 -0.144 0.000 2.942 219 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 219 T C 0.979 175.583 174.700 -0.160 0.000 1.062 219 T CA 1.512 63.488 62.100 -0.207 0.000 1.139 219 T CB -0.444 68.358 68.868 -0.110 0.000 0.883 219 T HN 0.128 nan 8.240 nan 0.000 0.468 220 N N 0.297 118.938 118.700 -0.098 0.000 2.143 220 N HA 0.345 5.085 4.740 -0.000 0.000 0.222 220 N C 0.777 176.267 175.510 -0.034 0.000 1.264 220 N CA 0.008 53.018 53.050 -0.068 0.000 0.897 220 N CB 0.837 39.292 38.487 -0.053 0.000 1.092 220 N HN 0.506 nan 8.380 nan 0.000 0.516 221 G N 0.050 108.851 108.800 0.001 0.000 2.621 221 G HA2 0.087 4.047 3.960 -0.000 0.000 0.271 221 G HA3 0.087 4.047 3.960 -0.000 0.000 0.271 221 G C 0.543 175.468 174.900 0.042 0.000 1.236 221 G CA -0.116 45.015 45.100 0.052 0.000 0.958 221 G HN -0.013 nan 8.290 nan 0.000 0.512 222 E N -0.788 119.444 120.200 0.054 0.000 2.201 222 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 222 E C 2.888 179.510 176.600 0.036 0.000 0.957 222 E CA 0.161 56.578 56.400 0.028 0.000 0.858 222 E CB -0.319 29.389 29.700 0.014 0.000 0.816 222 E HN 0.201 nan 8.360 nan 0.000 0.475 223 V N 0.740 120.672 119.914 0.029 0.000 2.324 223 V HA -0.258 3.861 4.120 -0.000 0.000 0.250 223 V C 1.531 177.621 176.094 -0.005 0.000 1.060 223 V CA 1.784 64.037 62.300 -0.079 0.000 1.042 223 V CB -0.517 31.168 31.823 -0.231 0.000 0.650 223 V HN 0.297 nan 8.190 nan 0.000 0.450 224 Y N -1.084 119.365 120.300 0.248 0.000 2.555 224 Y HA 0.192 4.742 4.550 -0.000 0.000 0.259 224 Y C 1.997 177.846 175.900 -0.085 0.000 1.179 224 Y CA -0.031 58.211 58.100 0.236 0.000 1.230 224 Y CB 0.086 38.792 38.460 0.411 0.000 1.146 224 Y HN 0.129 nan 8.280 nan 0.000 0.526 225 K N 0.377 120.797 120.400 0.032 0.000 1.987 225 K HA -0.199 4.121 4.320 -0.000 0.000 0.216 225 K C 2.009 178.535 176.600 -0.123 0.000 1.051 225 K CA 2.113 58.342 56.287 -0.095 0.000 0.942 225 K CB -0.175 32.292 32.500 -0.055 0.000 0.722 225 K HN 0.131 nan 8.250 nan 0.000 0.444 226 S N 0.276 115.941 115.700 -0.057 0.000 2.402 226 S HA -0.101 4.369 4.470 -0.000 0.000 0.229 226 S C 1.893 176.428 174.600 -0.108 0.000 1.021 226 S CA 0.969 59.129 58.200 -0.067 0.000 0.974 226 S CB -0.200 62.984 63.200 -0.027 0.000 0.800 226 S HN 0.524 nan 8.310 nan 0.000 0.484 227 A N 2.015 124.762 122.820 -0.122 0.000 1.877 227 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 227 A C 2.072 179.597 177.584 -0.098 0.000 1.186 227 A CA 1.690 53.631 52.037 -0.160 0.000 0.620 227 A CB -0.575 18.407 19.000 -0.030 0.000 0.822 227 A HN 0.461 nan 8.150 nan 0.000 0.443 228 R N -0.304 119.972 120.500 -0.373 0.000 2.096 228 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 228 R C 1.954 178.126 176.300 -0.213 0.000 1.127 228 R CA 1.464 57.225 56.100 -0.564 0.000 0.968 228 R CB -0.413 29.179 30.300 -1.181 0.000 0.861 228 R HN 0.523 nan 8.270 nan 0.000 0.440 229 L N 0.219 121.330 121.223 -0.188 0.000 2.046 229 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 229 L C 2.725 179.558 176.870 -0.063 0.000 1.077 229 L CA 1.317 56.093 54.840 -0.106 0.000 0.747 229 L CB -0.582 41.425 42.059 -0.087 0.000 0.896 229 L HN 0.339 nan 8.230 nan 0.000 0.432 230 A N -0.337 122.421 122.820 -0.103 0.000 1.898 230 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 230 A C 2.337 179.761 177.584 -0.266 0.000 1.181 230 A CA 1.659 53.613 52.037 -0.139 0.000 0.620 230 A CB -0.787 18.017 19.000 -0.327 0.000 0.819 230 A HN 0.178 nan 8.150 nan 0.000 0.442 231 V N 0.314 120.074 119.914 -0.257 0.000 2.343 231 V HA -0.279 3.840 4.120 -0.000 0.000 0.247 231 V C 2.393 178.516 176.094 0.049 0.000 1.051 231 V CA 2.312 64.542 62.300 -0.116 0.000 1.036 231 V CB -0.902 31.033 31.823 0.186 0.000 0.654 231 V HN 0.648 nan 8.190 nan 0.000 0.451 232 E N 0.200 120.440 120.200 0.067 0.000 2.110 232 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 232 E C 2.281 178.868 176.600 -0.022 0.000 0.988 232 E CA 1.239 57.654 56.400 0.024 0.000 0.804 232 E CB -0.429 29.251 29.700 -0.034 0.000 0.745 232 E HN 0.669 nan 8.360 nan 0.000 0.458 233 G N 1.283 110.099 108.800 0.027 0.000 2.404 233 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.214 233 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.214 233 G C 1.585 176.526 174.900 0.069 0.000 1.189 233 G CA 0.269 45.454 45.100 0.143 0.000 0.789 233 G HN 0.066 nan 8.290 nan 0.000 0.533 234 L N -0.896 120.186 121.223 -0.235 0.000 2.081 234 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 234 L C 2.627 179.367 176.870 -0.216 0.000 1.080 234 L CA 1.377 55.888 54.840 -0.549 0.000 0.754 234 L CB -0.310 41.297 42.059 -0.753 0.000 0.893 234 L HN 0.469 nan 8.230 nan 0.000 0.433 235 W N 0.546 121.669 121.300 -0.295 0.000 2.452 235 W HA -0.110 4.550 4.660 -0.000 0.000 0.313 235 W C 2.268 178.643 176.519 -0.239 0.000 1.176 235 W CA 1.126 58.318 57.345 -0.256 0.000 1.350 235 W CB -0.302 29.037 29.460 -0.202 0.000 1.148 235 W HN 0.069 nan 8.180 nan 0.000 0.498 236 Q N -0.055 119.609 119.800 -0.227 0.000 2.319 236 Q HA 0.062 4.402 4.340 -0.000 0.000 0.209 236 Q C 1.273 177.136 176.000 -0.227 0.000 0.884 236 Q CA 0.678 56.250 55.803 -0.385 0.000 0.938 236 Q CB 0.430 28.821 28.738 -0.577 0.000 1.098 236 Q HN 0.532 nan 8.270 nan 0.000 0.517 237 E N 0.093 120.253 120.200 -0.065 0.000 2.498 237 E HA 0.123 4.472 4.350 -0.000 0.000 0.203 237 E C -0.314 176.397 176.600 0.186 0.000 1.013 237 E CA -0.042 56.418 56.400 0.100 0.000 0.927 237 E CB 1.285 31.064 29.700 0.132 0.000 1.012 237 E HN -0.096 nan 8.360 nan 0.000 0.482 238 V N 1.629 121.570 119.914 0.045 0.000 2.347 238 V HA 0.156 4.275 4.120 -0.000 0.000 0.280 238 V C -0.220 175.858 176.094 -0.026 0.000 1.021 238 V CA -0.209 62.133 62.300 0.069 0.000 0.847 238 V CB 0.714 32.505 31.823 -0.053 0.000 0.990 238 V HN 0.164 nan 8.190 nan 0.000 0.444 239 F N 1.127 121.083 119.950 0.010 0.000 2.695 239 F HA 0.282 4.809 4.527 -0.000 0.000 0.303 239 F C 1.027 176.857 175.800 0.050 0.000 1.091 239 F CA -0.283 57.735 58.000 0.029 0.000 1.300 239 F CB 0.492 39.509 39.000 0.029 0.000 1.071 239 F HN 0.437 nan 8.300 nan 0.000 0.578 240 D N 0.675 121.162 120.400 0.145 0.000 2.373 240 D HA -0.024 4.616 4.640 -0.000 0.000 0.227 240 D C 1.262 177.553 176.300 -0.015 0.000 1.091 240 D CA -0.562 53.478 54.000 0.066 0.000 0.840 240 D CB 0.554 41.353 40.800 -0.002 0.000 1.060 240 D HN 0.300 nan 8.370 nan 0.000 0.502 241 W N 4.454 125.746 121.300 -0.012 0.000 2.331 241 W HA -0.169 4.490 4.660 -0.000 0.000 0.291 241 W C 0.516 177.039 176.519 0.007 0.000 1.214 241 W CA 0.214 57.538 57.345 -0.036 0.000 1.228 241 W CB -0.799 28.638 29.460 -0.038 0.000 1.135 241 W HN 0.292 nan 8.180 nan 0.000 0.537 242 N N 1.144 119.549 118.700 -0.492 0.000 2.290 242 N HA -0.155 4.585 4.740 -0.000 0.000 0.179 242 N C 1.781 177.097 175.510 -0.322 0.000 1.016 242 N CA 1.501 54.403 53.050 -0.247 0.000 0.871 242 N CB -0.546 37.831 38.487 -0.184 0.000 0.987 242 N HN 0.399 nan 8.380 nan 0.000 0.431 243 E N 0.809 120.499 120.200 -0.850 0.000 2.110 243 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 243 E C 1.836 178.040 176.600 -0.661 0.000 0.988 243 E CA 0.903 56.396 56.400 -1.512 0.000 0.804 243 E CB 0.056 28.789 29.700 -1.611 0.000 0.745 243 E HN 0.110 nan 8.360 nan 0.000 0.458 244 S N -0.174 115.274 115.700 -0.420 0.000 2.343 244 S HA -0.159 4.310 4.470 -0.000 0.000 0.219 244 S C 2.077 176.490 174.600 -0.310 0.000 1.033 244 S CA 1.482 59.469 58.200 -0.354 0.000 1.014 244 S CB -0.355 62.702 63.200 -0.238 0.000 0.915 244 S HN 0.430 nan 8.310 nan 0.000 0.435 245 A N 0.620 123.380 122.820 -0.101 0.000 1.877 245 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 245 A C 2.058 179.647 177.584 0.008 0.000 1.186 245 A CA 1.719 53.826 52.037 0.116 0.000 0.620 245 A CB -1.206 18.136 19.000 0.569 0.000 0.822 245 A HN 0.691 nan 8.150 nan 0.000 0.443 246 F N 1.361 121.099 119.950 -0.354 0.000 2.075 246 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 246 F C 2.556 178.200 175.800 -0.260 0.000 1.113 246 F CA 2.115 59.796 58.000 -0.532 0.000 1.218 246 F CB -0.367 38.278 39.000 -0.592 0.000 0.984 246 F HN 0.193 nan 8.300 nan 0.000 0.472 247 S N -0.243 115.320 115.700 -0.229 0.000 2.383 247 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 247 S C 2.157 176.502 174.600 -0.425 0.000 1.026 247 S CA 1.150 59.142 58.200 -0.346 0.000 0.981 247 S CB -0.494 62.329 63.200 -0.628 0.000 0.818 247 S HN 0.261 nan 8.310 nan 0.000 0.472 248 V N 1.621 121.260 119.914 -0.459 0.000 2.270 248 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 248 V C 2.168 178.039 176.094 -0.372 0.000 1.043 248 V CA 1.595 63.638 62.300 -0.428 0.000 1.014 248 V CB -0.548 30.912 31.823 -0.605 0.000 0.645 248 V HN 0.551 nan 8.190 nan 0.000 0.447 249 H N -0.467 118.485 119.070 -0.196 0.000 2.465 249 H HA 0.249 4.805 4.556 -0.000 0.000 0.289 249 H C 1.970 177.104 175.328 -0.323 0.000 1.022 249 H CA 1.306 57.228 56.048 -0.210 0.000 1.340 249 H CB 0.083 29.668 29.762 -0.294 0.000 1.437 249 H HN 0.460 nan 8.280 nan 0.000 0.539 250 A N 0.478 123.058 122.820 -0.400 0.000 2.387 250 A HA 0.352 4.672 4.320 -0.000 0.000 0.234 250 A C 1.485 178.835 177.584 -0.390 0.000 1.253 250 A CA 0.092 51.792 52.037 -0.561 0.000 0.894 250 A CB 0.366 18.960 19.000 -0.676 0.000 0.963 250 A HN 0.137 nan 8.150 nan 0.000 0.508 251 V N -2.668 117.056 119.914 -0.316 0.000 4.478 251 V HA 0.031 4.151 4.120 -0.000 0.000 0.161 251 V C 1.662 177.629 176.094 -0.211 0.000 1.207 251 V CA 0.592 62.769 62.300 -0.204 0.000 1.271 251 V CB -1.196 30.589 31.823 -0.062 0.000 1.593 251 V HN 0.442 nan 8.190 nan 0.000 0.573 252 Y N 1.584 121.762 120.300 -0.203 0.000 2.070 252 Y HA -0.281 4.269 4.550 -0.000 0.000 0.280 252 Y C 2.352 178.258 175.900 0.011 0.000 1.148 252 Y CA 2.713 60.753 58.100 -0.099 0.000 1.125 252 Y CB -0.054 38.332 38.460 -0.122 0.000 0.975 252 Y HN 0.461 nan 8.280 nan 0.000 0.492 253 D N -0.295 120.073 120.400 -0.054 0.000 2.224 253 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 253 D C 2.029 178.370 176.300 0.068 0.000 0.965 253 D CA 1.075 55.085 54.000 0.016 0.000 0.852 253 D CB -0.238 40.695 40.800 0.221 0.000 0.947 253 D HN 0.442 nan 8.370 nan 0.000 0.494 254 A N -0.532 122.311 122.820 0.038 0.000 2.015 254 A HA 0.013 4.332 4.320 -0.000 0.000 0.219 254 A C 2.065 179.612 177.584 -0.061 0.000 1.163 254 A CA 0.812 52.896 52.037 0.079 0.000 0.646 254 A CB -0.211 18.647 19.000 -0.236 0.000 0.806 254 A HN 0.320 nan 8.150 nan 0.000 0.448 255 L N -3.464 117.633 121.223 -0.210 0.000 2.546 255 L HA 0.201 4.541 4.340 -0.000 0.000 0.182 255 L C 2.251 179.056 176.870 -0.109 0.000 1.167 255 L CA 0.569 55.284 54.840 -0.208 0.000 0.845 255 L CB -0.643 41.169 42.059 -0.412 0.000 1.134 255 L HN 0.357 nan 8.230 nan 0.000 0.500 256 F N 1.293 121.042 119.950 -0.336 0.000 2.084 256 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 256 F C 2.178 177.866 175.800 -0.187 0.000 1.111 256 F CA 1.688 59.507 58.000 -0.302 0.000 1.224 256 F CB -0.720 37.938 39.000 -0.571 0.000 0.991 256 F HN 0.008 nan 8.300 nan 0.000 0.471 257 G N -0.103 108.574 108.800 -0.204 0.000 2.491 257 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 257 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 257 G C 1.525 176.307 174.900 -0.196 0.000 1.180 257 G CA 0.869 45.927 45.100 -0.071 0.000 0.774 257 G HN 0.355 nan 8.290 nan 0.000 0.562 258 Q N -0.517 119.132 119.800 -0.252 0.000 2.124 258 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 258 Q C 2.251 178.139 176.000 -0.187 0.000 0.977 258 Q CA 0.934 56.557 55.803 -0.299 0.000 0.850 258 Q CB -0.463 28.098 28.738 -0.295 0.000 0.901 258 Q HN 0.565 nan 8.270 nan 0.000 0.429 259 F N 0.724 120.511 119.950 -0.272 0.000 2.113 259 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 259 F C 2.196 177.835 175.800 -0.270 0.000 1.103 259 F CA 1.000 58.871 58.000 -0.216 0.000 1.248 259 F CB -0.249 38.627 39.000 -0.207 0.000 0.999 259 F HN -0.192 nan 8.300 nan 0.000 0.475 260 V N 1.032 120.627 119.914 -0.531 0.000 2.261 260 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 260 V C 2.515 178.486 176.094 -0.206 0.000 1.047 260 V CA 2.396 64.319 62.300 -0.628 0.000 1.015 260 V CB -0.729 30.443 31.823 -1.084 0.000 0.642 260 V HN 0.266 nan 8.190 nan 0.000 0.446 261 R N -0.549 119.805 120.500 -0.243 0.000 2.073 261 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 261 R C 2.563 178.823 176.300 -0.067 0.000 1.134 261 R CA 1.772 57.839 56.100 -0.055 0.000 0.952 261 R CB -0.318 29.984 30.300 0.004 0.000 0.850 261 R HN 0.392 nan 8.270 nan 0.000 0.433 262 R N 0.361 120.774 120.500 -0.145 0.000 2.075 262 R HA -0.023 4.317 4.340 -0.000 0.000 0.220 262 R C 1.483 177.673 176.300 -0.184 0.000 1.118 262 R CA 0.806 56.822 56.100 -0.141 0.000 0.986 262 R CB 0.368 30.588 30.300 -0.133 0.000 0.884 262 R HN 0.071 nan 8.270 nan 0.000 0.439 263 E N -0.689 119.318 120.200 -0.321 0.000 2.478 263 E HA -0.061 4.289 4.350 -0.000 0.000 0.194 263 E C 0.791 177.161 176.600 -0.384 0.000 1.045 263 E CA 0.437 56.589 56.400 -0.412 0.000 0.868 263 E CB 0.299 29.612 29.700 -0.645 0.000 0.885 263 E HN 0.278 nan 8.360 nan 0.000 0.505 264 F N -0.869 118.813 119.950 -0.446 0.000 2.515 264 F HA 0.126 4.653 4.527 -0.000 0.000 0.267 264 F C 1.659 177.278 175.800 -0.301 0.000 0.923 264 F CA 0.127 57.918 58.000 -0.349 0.000 1.107 264 F CB -0.297 38.494 39.000 -0.349 0.000 1.175 264 F HN -0.195 nan 8.300 nan 0.000 0.742 265 F N 1.084 121.169 119.950 0.225 0.000 2.113 265 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 265 F C 2.599 178.339 175.800 -0.100 0.000 1.103 265 F CA 1.728 59.791 58.000 0.106 0.000 1.248 265 F CB -0.856 38.070 39.000 -0.124 0.000 0.999 265 F HN 0.100 nan 8.300 nan 0.000 0.475 266 Q N 0.765 120.570 119.800 0.008 0.000 2.084 266 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 266 Q C 2.273 178.207 176.000 -0.110 0.000 0.978 266 Q CA 1.681 57.445 55.803 -0.064 0.000 0.844 266 Q CB -0.259 28.431 28.738 -0.078 0.000 0.898 266 Q HN 0.269 nan 8.270 nan 0.000 0.426 267 R N -0.870 119.538 120.500 -0.153 0.000 2.090 267 R HA -0.015 4.324 4.340 -0.000 0.000 0.228 267 R C 1.776 177.920 176.300 -0.261 0.000 1.110 267 R CA 1.286 57.273 56.100 -0.189 0.000 0.973 267 R CB -0.001 30.184 30.300 -0.191 0.000 0.869 267 R HN 0.354 nan 8.270 nan 0.000 0.440 268 L N -0.725 120.281 121.223 -0.362 0.000 2.408 268 L HA 0.230 4.569 4.340 -0.000 0.000 0.215 268 L C 2.496 179.011 176.870 -0.591 0.000 1.081 268 L CA 0.441 54.987 54.840 -0.489 0.000 0.840 268 L CB -0.267 41.388 42.059 -0.674 0.000 1.002 268 L HN 0.181 nan 8.230 nan 0.000 0.468 269 A N 1.494 124.030 122.820 -0.474 0.000 1.892 269 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 269 A C -0.108 177.270 177.584 -0.343 0.000 1.188 269 A CA 1.943 53.707 52.037 -0.454 0.000 0.631 269 A CB -1.814 17.240 19.000 0.091 0.000 0.822 269 A HN 0.249 nan 8.150 nan 0.000 0.447 270 P HA -0.158 nan 4.420 nan 0.000 0.218 270 P C 1.263 178.416 177.300 -0.246 0.000 1.148 270 P CA 1.271 64.271 63.100 -0.167 0.000 0.822 270 P CB -0.148 31.470 31.700 -0.138 0.000 0.784 271 R N -1.948 118.318 120.500 -0.390 0.000 2.285 271 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 271 R C 0.776 176.634 176.300 -0.737 0.000 1.068 271 R CA 0.867 56.633 56.100 -0.558 0.000 1.004 271 R CB -0.478 29.398 30.300 -0.707 0.000 0.873 271 R HN 0.290 nan 8.270 nan 0.000 0.467 272 F N -0.488 119.190 119.950 -0.454 0.000 2.708 272 F HA 0.300 4.826 4.527 -0.000 0.000 0.300 272 F C 1.171 176.878 175.800 -0.155 0.000 1.118 272 F CA -0.095 57.699 58.000 -0.343 0.000 1.307 272 F CB 1.080 39.725 39.000 -0.592 0.000 0.986 272 F HN 0.053 nan 8.300 nan 0.000 0.522 273 G N 1.308 110.096 108.800 -0.020 0.000 2.249 273 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 273 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 273 G C -0.389 174.595 174.900 0.140 0.000 1.036 273 G CA 0.376 45.508 45.100 0.053 0.000 0.824 273 G HN 0.388 nan 8.290 nan 0.000 0.504 274 D N -0.212 120.261 120.400 0.121 0.000 2.473 274 D HA 0.376 5.016 4.640 -0.000 0.000 0.226 274 D C 1.037 177.454 176.300 0.194 0.000 1.089 274 D CA -0.869 53.272 54.000 0.235 0.000 0.883 274 D CB 0.065 41.078 40.800 0.356 0.000 1.029 274 D HN 0.035 nan 8.370 nan 0.000 0.517 275 N N 3.059 121.908 118.700 0.249 0.000 2.299 275 N HA -0.011 4.728 4.740 -0.000 0.000 0.187 275 N C 1.398 177.049 175.510 0.235 0.000 1.099 275 N CA -0.080 53.106 53.050 0.227 0.000 0.867 275 N CB 0.578 39.232 38.487 0.279 0.000 0.974 275 N HN 0.388 nan 8.380 nan 0.000 0.477 276 L N 1.135 122.484 121.223 0.211 0.000 2.023 276 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 276 L C 1.945 178.968 176.870 0.255 0.000 1.073 276 L CA 1.812 56.714 54.840 0.102 0.000 0.745 276 L CB -1.077 40.961 42.059 -0.036 0.000 0.900 276 L HN -0.027 nan 8.230 nan 0.000 0.435 277 T N 0.506 115.212 114.554 0.253 0.000 2.746 277 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 277 T C -0.573 174.195 174.700 0.113 0.000 1.039 277 T CA 1.790 64.009 62.100 0.198 0.000 1.142 277 T CB -1.172 67.697 68.868 0.001 0.000 0.866 277 T HN 0.295 nan 8.240 nan 0.000 0.444 278 P HA -0.032 nan 4.420 nan 0.000 0.219 278 P C 1.153 178.405 177.300 -0.080 0.000 1.146 278 P CA 0.594 63.684 63.100 -0.018 0.000 0.808 278 P CB -0.174 31.522 31.700 -0.007 0.000 0.779 279 F N -0.760 119.030 119.950 -0.266 0.000 2.134 279 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 279 F C 1.754 177.214 175.800 -0.568 0.000 1.097 279 F CA 1.610 59.252 58.000 -0.596 0.000 1.264 279 F CB -0.625 37.693 39.000 -1.137 0.000 1.001 279 F HN -0.187 nan 8.300 nan 0.000 0.479 280 F N -0.042 119.890 119.950 -0.031 0.000 2.293 280 F HA -0.013 4.513 4.527 -0.000 0.000 0.297 280 F C 2.224 177.977 175.800 -0.079 0.000 1.089 280 F CA 0.836 58.815 58.000 -0.035 0.000 1.377 280 F CB -0.543 38.565 39.000 0.179 0.000 1.051 280 F HN -0.117 nan 8.300 nan 0.000 0.511 281 I N 0.113 120.741 120.570 0.096 0.000 2.493 281 I HA -0.274 3.895 4.170 -0.000 0.000 0.254 281 I C 1.936 178.000 176.117 -0.090 0.000 1.160 281 I CA 0.773 62.095 61.300 0.037 0.000 1.445 281 I CB -0.464 37.506 38.000 -0.050 0.000 1.086 281 I HN 0.162 nan 8.210 nan 0.000 0.433 282 N N 0.815 119.393 118.700 -0.203 0.000 2.104 282 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 282 N C 1.849 177.176 175.510 -0.306 0.000 1.024 282 N CA 1.367 54.264 53.050 -0.255 0.000 0.853 282 N CB -0.245 38.022 38.487 -0.367 0.000 1.008 282 N HN 0.496 nan 8.380 nan 0.000 0.424 283 Q N 0.320 119.869 119.800 -0.418 0.000 2.050 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 283 Q C 2.145 177.668 176.000 -0.795 0.000 0.980 283 Q CA 1.490 56.916 55.803 -0.628 0.000 0.840 283 Q CB -0.147 28.252 28.738 -0.566 0.000 0.898 283 Q HN 0.383 nan 8.270 nan 0.000 0.424 284 A N 0.850 123.449 122.820 -0.368 0.000 1.908 284 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 284 A C 2.042 179.643 177.584 0.028 0.000 1.181 284 A CA 1.344 53.313 52.037 -0.113 0.000 0.627 284 A CB -0.389 18.685 19.000 0.124 0.000 0.818 284 A HN 0.255 nan 8.150 nan 0.000 0.445 285 Q N -0.577 119.223 119.800 -0.000 0.000 2.119 285 Q HA -0.090 4.249 4.340 -0.000 0.000 0.201 285 Q C 2.168 178.249 176.000 0.137 0.000 0.972 285 Q CA 1.855 57.711 55.803 0.089 0.000 0.847 285 Q CB -1.121 27.625 28.738 0.013 0.000 0.903 285 Q HN 0.667 nan 8.270 nan 0.000 0.433 286 T N 0.780 115.340 114.554 0.010 0.000 2.708 286 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 286 T C 1.776 176.628 174.700 0.253 0.000 1.037 286 T CA 1.136 63.280 62.100 0.073 0.000 1.146 286 T CB -0.403 68.455 68.868 -0.017 0.000 0.865 286 T HN 0.397 nan 8.240 nan 0.000 0.435 287 Y N -0.208 120.163 120.300 0.119 0.000 2.181 287 Y HA -0.119 4.431 4.550 -0.000 0.000 0.288 287 Y C 2.321 178.310 175.900 0.149 0.000 1.146 287 Y CA 0.543 58.722 58.100 0.132 0.000 1.164 287 Y CB -0.390 38.153 38.460 0.138 0.000 0.982 287 Y HN 0.145 nan 8.280 nan 0.000 0.515 288 F N 1.583 121.675 119.950 0.237 0.000 2.095 288 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 288 F C 2.374 178.253 175.800 0.132 0.000 1.104 288 F CA 1.615 59.717 58.000 0.171 0.000 1.232 288 F CB -0.314 38.779 39.000 0.154 0.000 0.987 288 F HN -0.012 nan 8.300 nan 0.000 0.475 289 Q N 0.301 120.253 119.800 0.252 0.000 2.224 289 Q HA -0.114 4.225 4.340 -0.000 0.000 0.203 289 Q C 2.489 178.513 176.000 0.041 0.000 0.970 289 Q CA 1.511 57.397 55.803 0.138 0.000 0.865 289 Q CB -0.375 28.481 28.738 0.196 0.000 0.922 289 Q HN 0.548 nan 8.270 nan 0.000 0.445 290 I N 0.343 120.963 120.570 0.083 0.000 2.233 290 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 290 I C 2.253 178.392 176.117 0.037 0.000 1.093 290 I CA 0.963 62.316 61.300 0.089 0.000 1.380 290 I CB -0.294 37.796 38.000 0.151 0.000 1.067 290 I HN 0.051 nan 8.210 nan 0.000 0.413 291 A N 0.514 123.290 122.820 -0.073 0.000 1.933 291 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 291 A C 2.352 179.640 177.584 -0.493 0.000 1.175 291 A CA 1.739 53.562 52.037 -0.357 0.000 0.628 291 A CB -0.520 18.105 19.000 -0.624 0.000 0.814 291 A HN 0.340 nan 8.150 nan 0.000 0.444 292 K N -0.285 119.867 120.400 -0.413 0.000 2.074 292 K HA -0.250 4.069 4.320 -0.000 0.000 0.209 292 K C 2.186 178.714 176.600 -0.120 0.000 1.048 292 K CA 1.871 57.981 56.287 -0.295 0.000 0.926 292 K CB -0.232 32.133 32.500 -0.226 0.000 0.713 292 K HN 0.659 nan 8.250 nan 0.000 0.444 293 Q N -0.752 119.028 119.800 -0.034 0.000 2.084 293 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 293 Q C 2.166 178.251 176.000 0.142 0.000 0.978 293 Q CA 1.497 57.337 55.803 0.062 0.000 0.844 293 Q CB -0.194 28.596 28.738 0.086 0.000 0.898 293 Q HN 0.538 nan 8.270 nan 0.000 0.426 294 G N 0.160 109.083 108.800 0.205 0.000 2.402 294 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 294 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 294 G C 1.521 176.673 174.900 0.420 0.000 1.162 294 G CA 0.642 46.043 45.100 0.501 0.000 0.777 294 G HN 0.191 nan 8.290 nan 0.000 0.539 295 V N 0.620 120.515 119.914 -0.032 0.000 2.343 295 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 295 V C 2.905 179.003 176.094 0.006 0.000 1.051 295 V CA 2.211 64.442 62.300 -0.115 0.000 1.036 295 V CB -0.568 31.038 31.823 -0.361 0.000 0.654 295 V HN 0.429 nan 8.190 nan 0.000 0.451 296 Q N -0.659 119.130 119.800 -0.018 0.000 2.079 296 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 296 Q C 2.235 178.276 176.000 0.069 0.000 0.974 296 Q CA 1.715 57.505 55.803 -0.021 0.000 0.840 296 Q CB -0.291 28.535 28.738 0.148 0.000 0.898 296 Q HN 0.698 nan 8.270 nan 0.000 0.430 297 D N 0.566 121.063 120.400 0.162 0.000 2.097 297 D HA -0.169 4.470 4.640 -0.000 0.000 0.195 297 D C 1.991 178.405 176.300 0.191 0.000 0.989 297 D CA 0.842 54.973 54.000 0.219 0.000 0.827 297 D CB 0.204 41.182 40.800 0.297 0.000 0.966 297 D HN 0.130 nan 8.370 nan 0.000 0.456 298 L N 0.158 121.445 121.223 0.106 0.000 2.005 298 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 298 L C 2.142 178.816 176.870 -0.327 0.000 1.072 298 L CA 1.689 56.398 54.840 -0.219 0.000 0.744 298 L CB -1.179 40.492 42.059 -0.648 0.000 0.895 298 L HN 0.077 nan 8.230 nan 0.000 0.433 299 Y N -2.299 117.986 120.300 -0.024 0.000 2.420 299 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 299 Y C 1.888 177.808 175.900 0.033 0.000 1.119 299 Y CA 1.536 59.607 58.100 -0.048 0.000 1.229 299 Y CB -0.202 38.233 38.460 -0.041 0.000 1.026 299 Y HN 0.216 nan 8.280 nan 0.000 0.554 300 Y N -1.826 118.638 120.300 0.273 0.000 2.382 300 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 300 Y C 2.327 178.299 175.900 0.119 0.000 1.151 300 Y CA 0.224 58.436 58.100 0.186 0.000 1.198 300 Y CB -0.343 38.217 38.460 0.167 0.000 1.195 300 Y HN -0.008 nan 8.280 nan 0.000 0.530 301 N N 0.014 118.864 118.700 0.250 0.000 2.106 301 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 301 N C 1.431 177.004 175.510 0.105 0.000 1.029 301 N CA 1.571 54.716 53.050 0.158 0.000 0.848 301 N CB -0.062 38.508 38.487 0.138 0.000 1.007 301 N HN 0.273 nan 8.380 nan 0.000 0.423 302 C N -0.111 119.240 119.300 0.085 0.000 2.568 302 C HA 0.204 4.664 4.460 -0.000 0.000 0.284 302 C C 2.634 177.629 174.990 0.007 0.000 1.338 302 C CA -0.134 58.904 59.018 0.034 0.000 1.724 302 C CB -0.970 26.784 27.740 0.023 0.000 2.131 302 C HN 0.422 nan 8.230 nan 0.000 0.513 303 L N 0.951 122.181 121.223 0.012 0.000 2.130 303 L HA 0.152 4.491 4.340 -0.000 0.000 0.200 303 L C 2.806 179.730 176.870 0.091 0.000 1.075 303 L CA 1.634 56.482 54.840 0.013 0.000 0.768 303 L CB -1.313 40.755 42.059 0.016 0.000 0.933 303 L HN 0.449 nan 8.230 nan 0.000 0.451 304 G N -0.524 108.376 108.800 0.166 0.000 2.470 304 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.220 304 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.220 304 G C 0.689 175.667 174.900 0.130 0.000 1.121 304 G CA 0.765 45.974 45.100 0.182 0.000 0.766 304 G HN 0.304 nan 8.290 nan 0.000 0.553 305 D N 0.052 120.522 120.400 0.117 0.000 2.462 305 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 305 D C 0.100 176.436 176.300 0.059 0.000 1.173 305 D CA -0.399 53.650 54.000 0.081 0.000 0.831 305 D CB 0.228 41.078 40.800 0.083 0.000 1.001 305 D HN 0.224 nan 8.370 nan 0.000 0.499 306 D N 2.314 122.754 120.400 0.067 0.000 2.531 306 D HA -0.052 4.588 4.640 -0.000 0.000 0.239 306 D C -1.105 175.215 176.300 0.034 0.000 1.144 306 D CA -0.989 53.047 54.000 0.061 0.000 0.869 306 D CB 1.843 42.712 40.800 0.115 0.000 1.160 306 D HN -0.003 nan 8.370 nan 0.000 0.484 307 P HA -0.158 nan 4.420 nan 0.000 0.220 307 P C 0.823 178.068 177.300 -0.092 0.000 1.144 307 P CA 1.247 64.330 63.100 -0.028 0.000 0.800 307 P CB 0.407 32.094 31.700 -0.022 0.000 0.772 308 E N -1.975 118.133 120.200 -0.153 0.000 2.421 308 E HA 0.109 4.459 4.350 -0.000 0.000 0.209 308 E C 0.677 176.875 176.600 -0.669 0.000 0.871 308 E CA 0.010 56.143 56.400 -0.444 0.000 1.064 308 E CB 0.322 29.649 29.700 -0.622 0.000 1.075 308 E HN 0.119 nan 8.360 nan 0.000 0.513 309 F N -0.027 119.923 119.950 0.000 0.000 2.735 309 F HA 0.290 4.817 4.527 -0.000 0.000 0.304 309 F C 1.748 177.595 175.800 0.079 0.000 1.119 309 F CA -0.262 57.769 58.000 0.051 0.000 1.280 309 F CB 0.731 39.758 39.000 0.046 0.000 0.994 309 F HN -0.059 nan 8.300 nan 0.000 0.520 310 S N 0.890 116.668 115.700 0.130 0.000 2.359 310 S HA -0.292 4.178 4.470 -0.000 0.000 0.223 310 S C 2.069 176.722 174.600 0.089 0.000 1.039 310 S CA 2.547 60.805 58.200 0.097 0.000 1.042 310 S CB -0.293 62.937 63.200 0.050 0.000 0.915 310 S HN 0.526 nan 8.310 nan 0.000 0.439 311 D N -1.008 119.439 120.400 0.078 0.000 2.097 311 D HA -0.171 4.468 4.640 -0.000 0.000 0.195 311 D C 1.861 178.210 176.300 0.080 0.000 0.989 311 D CA 1.595 55.633 54.000 0.063 0.000 0.827 311 D CB -0.450 40.381 40.800 0.052 0.000 0.966 311 D HN 0.609 nan 8.370 nan 0.000 0.456 312 Y N 1.149 121.472 120.300 0.038 0.000 2.070 312 Y HA -0.218 4.332 4.550 -0.000 0.000 0.280 312 Y C 1.976 177.861 175.900 -0.025 0.000 1.148 312 Y CA 2.033 60.155 58.100 0.037 0.000 1.125 312 Y CB -0.636 37.907 38.460 0.139 0.000 0.975 312 Y HN -0.023 nan 8.280 nan 0.000 0.492 313 N N 0.501 119.162 118.700 -0.066 0.000 2.149 313 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 313 N C 1.905 177.249 175.510 -0.277 0.000 1.019 313 N CA 1.682 54.591 53.050 -0.234 0.000 0.857 313 N CB -0.405 38.076 38.487 -0.010 0.000 0.997 313 N HN 0.469 nan 8.380 nan 0.000 0.426 314 R N 0.024 120.447 120.500 -0.128 0.000 2.092 314 R HA 0.001 4.340 4.340 -0.000 0.000 0.231 314 R C 2.031 178.237 176.300 -0.157 0.000 1.119 314 R CA 1.307 57.352 56.100 -0.091 0.000 0.970 314 R CB -0.467 29.828 30.300 -0.008 0.000 0.864 314 R HN 0.206 nan 8.270 nan 0.000 0.440 315 T N 0.831 115.267 114.554 -0.197 0.000 2.684 315 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 315 T C 2.001 176.499 174.700 -0.337 0.000 1.036 315 T CA 1.482 63.460 62.100 -0.202 0.000 1.148 315 T CB -0.163 68.592 68.868 -0.187 0.000 0.863 315 T HN 0.000 nan 8.240 nan 0.000 0.436 316 V N 1.485 121.046 119.914 -0.589 0.000 2.295 316 V HA -0.160 3.959 4.120 -0.000 0.000 0.246 316 V C 2.486 177.963 176.094 -1.029 0.000 1.049 316 V CA 1.673 63.451 62.300 -0.870 0.000 1.024 316 V CB -0.601 30.539 31.823 -1.138 0.000 0.648 316 V HN 0.490 nan 8.190 nan 0.000 0.447 317 M N -0.722 118.367 119.600 -0.850 0.000 2.213 317 M HA -0.167 4.312 4.480 -0.000 0.000 0.263 317 M C 2.411 178.597 176.300 -0.191 0.000 1.062 317 M CA 1.585 56.426 55.300 -0.765 0.000 1.105 317 M CB -0.452 31.693 32.600 -0.759 0.000 1.385 317 M HN 0.217 nan 8.290 nan 0.000 0.417 318 R N 0.705 121.155 120.500 -0.083 0.000 2.075 318 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 318 R C 2.161 178.572 176.300 0.185 0.000 1.126 318 R CA 1.457 57.665 56.100 0.180 0.000 0.963 318 R CB -0.254 30.138 30.300 0.155 0.000 0.858 318 R HN 0.356 nan 8.270 nan 0.000 0.435 319 N N 0.386 119.089 118.700 0.005 0.000 2.043 319 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 319 N C 1.451 177.097 175.510 0.225 0.000 1.037 319 N CA 1.554 54.636 53.050 0.052 0.000 0.851 319 N CB -0.287 38.140 38.487 -0.100 0.000 1.027 319 N HN 0.293 nan 8.380 nan 0.000 0.422 320 W N 1.383 122.738 121.300 0.093 0.000 2.363 320 W HA -0.013 4.647 4.660 -0.000 0.000 0.296 320 W C 2.458 179.170 176.519 0.322 0.000 1.212 320 W CA 1.030 58.510 57.345 0.225 0.000 1.260 320 W CB -1.492 28.108 29.460 0.235 0.000 1.131 320 W HN 0.105 nan 8.180 nan 0.000 0.530 321 T N -0.154 114.693 114.554 0.488 0.000 2.708 321 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 321 T C 2.075 176.830 174.700 0.092 0.000 1.037 321 T CA 2.052 64.289 62.100 0.230 0.000 1.146 321 T CB -0.838 67.914 68.868 -0.193 0.000 0.865 321 T HN 0.265 nan 8.240 nan 0.000 0.435 322 G N 1.243 110.154 108.800 0.186 0.000 2.408 322 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 322 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 322 G C 1.480 176.455 174.900 0.125 0.000 1.150 322 G CA 0.996 46.250 45.100 0.257 0.000 0.776 322 G HN 0.479 nan 8.290 nan 0.000 0.542 323 K N -0.605 119.840 120.400 0.075 0.000 2.026 323 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 323 K C 2.053 178.445 176.600 -0.347 0.000 1.048 323 K CA 1.298 57.480 56.287 -0.175 0.000 0.929 323 K CB -0.280 32.070 32.500 -0.250 0.000 0.713 323 K HN 0.500 nan 8.250 nan 0.000 0.439 324 W N 0.409 121.756 121.300 0.078 0.000 3.077 324 W HA 0.085 4.745 4.660 -0.000 0.000 0.266 324 W C 1.600 178.120 176.519 0.001 0.000 1.300 324 W CA -0.598 56.762 57.345 0.024 0.000 1.586 324 W CB 0.104 29.571 29.460 0.013 0.000 1.103 324 W HN 0.141 nan 8.180 nan 0.000 0.652 325 L N 1.021 122.334 121.223 0.151 0.000 2.093 325 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 325 L C 2.245 179.145 176.870 0.049 0.000 1.085 325 L CA 2.107 56.974 54.840 0.046 0.000 0.755 325 L CB -0.863 41.227 42.059 0.053 0.000 0.904 325 L HN 0.081 nan 8.230 nan 0.000 0.435 326 E N -0.436 119.794 120.200 0.050 0.000 2.031 326 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 326 E C -0.532 176.085 176.600 0.030 0.000 0.994 326 E CA 1.505 57.921 56.400 0.028 0.000 0.800 326 E CB -0.783 28.917 29.700 -0.001 0.000 0.752 326 E HN 0.351 nan 8.360 nan 0.000 0.447 327 P HA -0.090 nan 4.420 nan 0.000 0.220 327 P C 0.976 178.345 177.300 0.115 0.000 1.148 327 P CA 1.495 64.635 63.100 0.067 0.000 0.803 327 P CB 0.030 31.803 31.700 0.121 0.000 0.782 328 T N -0.922 113.728 114.554 0.161 0.000 2.857 328 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 328 T C 1.736 176.478 174.700 0.070 0.000 1.048 328 T CA 0.849 63.058 62.100 0.182 0.000 1.139 328 T CB -0.686 68.263 68.868 0.135 0.000 0.874 328 T HN 0.078 nan 8.240 nan 0.000 0.455 329 I N 1.303 121.890 120.570 0.028 0.000 2.252 329 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 329 I C 2.883 179.016 176.117 0.026 0.000 1.102 329 I CA 0.909 62.213 61.300 0.006 0.000 1.385 329 I CB -0.405 37.595 38.000 0.000 0.000 1.064 329 I HN 0.186 nan 8.210 nan 0.000 0.414 330 A N 0.820 123.657 122.820 0.029 0.000 1.908 330 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 330 A C 2.547 180.150 177.584 0.032 0.000 1.181 330 A CA 1.937 53.988 52.037 0.024 0.000 0.627 330 A CB -0.828 18.179 19.000 0.011 0.000 0.818 330 A HN 0.433 nan 8.150 nan 0.000 0.445 331 A N -0.320 122.508 122.820 0.014 0.000 1.877 331 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 331 A C 2.199 179.863 177.584 0.133 0.000 1.186 331 A CA 1.557 53.550 52.037 -0.074 0.000 0.620 331 A CB -0.643 18.160 19.000 -0.327 0.000 0.822 331 A HN 0.472 nan 8.150 nan 0.000 0.443 332 L N -1.078 120.280 121.223 0.224 0.000 2.046 332 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 332 L C 2.829 179.818 176.870 0.199 0.000 1.077 332 L CA 1.672 56.684 54.840 0.286 0.000 0.747 332 L CB -0.461 41.628 42.059 0.050 0.000 0.896 332 L HN 0.475 nan 8.230 nan 0.000 0.432 333 R N 0.304 120.868 120.500 0.107 0.000 2.083 333 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 333 R C 1.806 178.169 176.300 0.106 0.000 1.137 333 R CA 2.242 58.389 56.100 0.077 0.000 0.951 333 R CB -0.239 30.086 30.300 0.042 0.000 0.851 333 R HN 0.324 nan 8.270 nan 0.000 0.434 334 D N -0.165 120.305 120.400 0.116 0.000 2.144 334 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 334 D C 1.526 177.897 176.300 0.118 0.000 0.984 334 D CA 0.919 54.976 54.000 0.095 0.000 0.834 334 D CB -0.381 40.467 40.800 0.081 0.000 0.955 334 D HN 0.202 nan 8.370 nan 0.000 0.465 335 F N 1.012 121.008 119.950 0.077 0.000 2.250 335 F HA -0.170 4.357 4.527 -0.000 0.000 0.301 335 F C 2.042 177.845 175.800 0.004 0.000 1.077 335 F CA 0.885 58.900 58.000 0.026 0.000 1.348 335 F CB -0.080 39.061 39.000 0.235 0.000 1.040 335 F HN -0.150 nan 8.300 nan 0.000 0.509 336 M N -0.036 119.661 119.600 0.163 0.000 2.267 336 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 336 M C 2.507 178.876 176.300 0.115 0.000 1.063 336 M CA 1.266 56.719 55.300 0.255 0.000 1.090 336 M CB -2.234 30.486 32.600 0.201 0.000 1.392 336 M HN 0.271 nan 8.290 nan 0.000 0.422 337 G N 0.006 108.781 108.800 -0.041 0.000 2.448 337 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 337 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 337 G C 1.527 176.319 174.900 -0.179 0.000 1.127 337 G CA 0.403 45.461 45.100 -0.070 0.000 0.766 337 G HN 0.411 nan 8.290 nan 0.000 0.552 338 L N -0.230 120.711 121.223 -0.469 0.000 2.141 338 L HA 0.189 4.529 4.340 -0.000 0.000 0.209 338 L C 2.383 179.058 176.870 -0.324 0.000 1.094 338 L CA 1.223 55.672 54.840 -0.651 0.000 0.763 338 L CB -0.561 40.693 42.059 -1.342 0.000 0.908 338 L HN 0.248 nan 8.230 nan 0.000 0.437 339 F N -0.349 119.551 119.950 -0.084 0.000 2.202 339 F HA -0.209 4.317 4.527 -0.000 0.000 0.301 339 F C 2.433 178.265 175.800 0.054 0.000 1.082 339 F CA 1.056 59.095 58.000 0.066 0.000 1.313 339 F CB -0.706 38.340 39.000 0.076 0.000 1.024 339 F HN 0.204 nan 8.300 nan 0.000 0.495 340 A N -0.348 122.580 122.820 0.180 0.000 2.066 340 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 340 A C 2.124 179.784 177.584 0.128 0.000 1.157 340 A CA 0.994 53.109 52.037 0.129 0.000 0.670 340 A CB -0.310 18.738 19.000 0.082 0.000 0.804 340 A HN 0.120 nan 8.150 nan 0.000 0.453 341 K N -0.245 120.233 120.400 0.130 0.000 2.366 341 K HA 0.158 4.478 4.320 -0.000 0.000 0.198 341 K C 0.398 177.238 176.600 0.399 0.000 1.044 341 K CA 0.074 56.481 56.287 0.200 0.000 0.973 341 K CB -0.367 32.188 32.500 0.091 0.000 0.767 341 K HN 0.459 nan 8.250 nan 0.000 0.475 342 L N 2.461 123.873 121.223 0.315 0.000 2.452 342 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 342 L C -1.991 175.001 176.870 0.203 0.000 1.188 342 L CA -1.835 53.124 54.840 0.198 0.000 0.821 342 L CB -0.238 41.869 42.059 0.080 0.000 1.102 342 L HN -0.145 nan 8.230 nan 0.000 0.470 343 P HA 0.045 nan 4.420 nan 0.000 0.268 343 P C -0.656 176.727 177.300 0.138 0.000 1.205 343 P CA -0.230 62.988 63.100 0.197 0.000 0.771 343 P CB 0.586 32.440 31.700 0.257 0.000 0.858 344 A N 2.865 125.747 122.820 0.103 0.000 2.555 344 A HA 0.381 4.701 4.320 -0.000 0.000 0.233 344 A C 1.599 179.207 177.584 0.040 0.000 1.060 344 A CA 0.780 52.857 52.037 0.067 0.000 0.759 344 A CB -1.268 17.764 19.000 0.054 0.000 0.995 344 A HN 0.910 nan 8.150 nan 0.000 0.506 345 G N 1.231 110.042 108.800 0.018 0.000 2.184 345 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.264 345 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.264 345 G C 0.960 175.829 174.900 -0.051 0.000 0.975 345 G CA 1.228 46.318 45.100 -0.018 0.000 0.642 345 G HN 1.114 nan 8.290 nan 0.000 0.536 346 T N -0.815 113.722 114.554 -0.027 0.000 2.708 346 T HA 0.236 4.586 4.350 -0.000 0.000 0.266 346 T C 1.222 175.862 174.700 -0.100 0.000 1.037 346 T CA 2.339 64.390 62.100 -0.082 0.000 1.146 346 T CB -0.016 68.873 68.868 0.034 0.000 0.865 346 T HN 0.918 nan 8.240 nan 0.000 0.435 347 T N 0.338 114.867 114.554 -0.042 0.000 2.711 347 T HA 0.504 4.854 4.350 -0.000 0.000 0.302 347 T C -2.349 172.320 174.700 -0.051 0.000 1.373 347 T CA -0.744 61.321 62.100 -0.059 0.000 1.000 347 T CB 1.819 70.659 68.868 -0.046 0.000 1.483 347 T HN 0.324 nan 8.240 nan 0.000 0.499 348 D N -0.145 120.206 120.400 -0.081 0.000 2.610 348 D HA 0.376 5.016 4.640 -0.000 0.000 0.271 348 D C 0.743 176.972 176.300 -0.119 0.000 1.174 348 D CA -0.785 53.168 54.000 -0.079 0.000 0.949 348 D CB 1.033 41.802 40.800 -0.051 0.000 1.430 348 D HN 0.566 nan 8.370 nan 0.000 0.467 349 K N -0.334 120.008 120.400 -0.095 0.000 2.113 349 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 349 K C 1.579 178.137 176.600 -0.070 0.000 1.047 349 K CA 1.815 58.042 56.287 -0.099 0.000 0.928 349 K CB 0.068 32.535 32.500 -0.056 0.000 0.716 349 K HN 0.547 nan 8.250 nan 0.000 0.446 350 E N 0.363 120.538 120.200 -0.042 0.000 2.072 350 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 350 E C 1.691 178.285 176.600 -0.010 0.000 0.985 350 E CA 1.176 57.569 56.400 -0.012 0.000 0.801 350 E CB 0.127 29.821 29.700 -0.009 0.000 0.750 350 E HN 0.363 nan 8.360 nan 0.000 0.452 351 E N 0.342 120.518 120.200 -0.040 0.000 2.077 351 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 351 E C 2.261 178.844 176.600 -0.028 0.000 0.989 351 E CA 1.167 57.546 56.400 -0.035 0.000 0.800 351 E CB -0.109 29.554 29.700 -0.063 0.000 0.746 351 E HN 0.390 nan 8.360 nan 0.000 0.452 352 I N 1.053 121.557 120.570 -0.110 0.000 2.179 352 I HA -0.262 3.907 4.170 -0.000 0.000 0.242 352 I C 2.475 178.600 176.117 0.013 0.000 1.088 352 I CA 1.234 62.449 61.300 -0.140 0.000 1.357 352 I CB -0.458 37.249 38.000 -0.489 0.000 1.051 352 I HN 0.093 nan 8.210 nan 0.000 0.409 353 T N 0.797 115.351 114.554 -0.001 0.000 2.708 353 T HA -0.154 4.195 4.350 -0.000 0.000 0.266 353 T C 2.086 176.896 174.700 0.183 0.000 1.037 353 T CA 1.464 63.596 62.100 0.055 0.000 1.146 353 T CB -0.384 68.537 68.868 0.088 0.000 0.865 353 T HN 0.477 nan 8.240 nan 0.000 0.435 354 A N 1.950 124.883 122.820 0.187 0.000 1.940 354 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 354 A C 2.597 180.312 177.584 0.219 0.000 1.176 354 A CA 2.239 54.409 52.037 0.221 0.000 0.631 354 A CB -0.919 18.149 19.000 0.114 0.000 0.814 354 A HN 0.616 nan 8.150 nan 0.000 0.446 355 S N -0.633 115.179 115.700 0.186 0.000 2.383 355 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 355 S C 1.814 176.622 174.600 0.346 0.000 1.026 355 S CA 1.238 59.570 58.200 0.220 0.000 0.981 355 S CB -0.408 62.904 63.200 0.186 0.000 0.818 355 S HN 0.242 nan 8.310 nan 0.000 0.472 356 L N 0.511 121.926 121.223 0.321 0.000 2.046 356 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 356 L C 2.421 179.347 176.870 0.093 0.000 1.077 356 L CA 1.764 56.694 54.840 0.149 0.000 0.747 356 L CB -1.726 40.248 42.059 -0.142 0.000 0.896 356 L HN 0.372 nan 8.230 nan 0.000 0.432 357 Y N -0.034 120.346 120.300 0.133 0.000 2.224 357 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 357 Y C 2.802 178.785 175.900 0.139 0.000 1.146 357 Y CA 1.004 59.177 58.100 0.122 0.000 1.182 357 Y CB -0.081 38.434 38.460 0.091 0.000 0.983 357 Y HN 0.150 nan 8.280 nan 0.000 0.524 358 R N -0.669 120.005 120.500 0.290 0.000 2.073 358 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 358 R C 2.132 178.566 176.300 0.223 0.000 1.134 358 R CA 1.677 57.907 56.100 0.217 0.000 0.952 358 R CB -0.728 29.668 30.300 0.160 0.000 0.850 358 R HN 0.202 nan 8.270 nan 0.000 0.433 359 V N 0.490 120.544 119.914 0.233 0.000 2.358 359 V HA -0.194 3.926 4.120 -0.000 0.000 0.246 359 V C 2.372 178.635 176.094 0.282 0.000 1.047 359 V CA 1.504 63.943 62.300 0.232 0.000 1.035 359 V CB -0.280 31.688 31.823 0.241 0.000 0.658 359 V HN 0.115 nan 8.190 nan 0.000 0.452 360 V N 0.180 120.252 119.914 0.263 0.000 2.358 360 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 360 V C 2.277 178.625 176.094 0.424 0.000 1.047 360 V CA 2.128 64.636 62.300 0.346 0.000 1.035 360 V CB -0.691 31.276 31.823 0.241 0.000 0.658 360 V HN 0.542 nan 8.190 nan 0.000 0.452 361 D N 0.036 120.638 120.400 0.337 0.000 2.117 361 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 361 D C 1.912 178.362 176.300 0.249 0.000 0.987 361 D CA 1.316 55.478 54.000 0.270 0.000 0.829 361 D CB -0.338 40.593 40.800 0.219 0.000 0.961 361 D HN 0.404 nan 8.370 nan 0.000 0.460 362 D N -0.457 120.108 120.400 0.275 0.000 2.144 362 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 362 D C 1.823 178.350 176.300 0.379 0.000 0.984 362 D CA 0.473 54.638 54.000 0.274 0.000 0.834 362 D CB -0.399 40.566 40.800 0.275 0.000 0.955 362 D HN 0.325 nan 8.370 nan 0.000 0.465 363 W N 1.575 123.050 121.300 0.292 0.000 2.381 363 W HA -0.044 4.616 4.660 -0.000 0.000 0.301 363 W C 1.987 178.725 176.519 0.366 0.000 1.205 363 W CA 0.918 58.501 57.345 0.397 0.000 1.285 363 W CB -0.472 29.121 29.460 0.222 0.000 1.133 363 W HN -0.134 nan 8.180 nan 0.000 0.521 364 I N 0.682 121.286 120.570 0.057 0.000 2.286 364 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 364 I C 2.386 178.427 176.117 -0.127 0.000 1.115 364 I CA 1.407 62.593 61.300 -0.189 0.000 1.392 364 I CB -0.481 37.540 38.000 0.035 0.000 1.065 364 I HN -0.041 nan 8.210 nan 0.000 0.418 365 E N 0.672 120.867 120.200 -0.008 0.000 2.046 365 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 365 E C 1.652 178.196 176.600 -0.094 0.000 0.982 365 E CA 1.210 57.593 56.400 -0.028 0.000 0.800 365 E CB -0.306 29.409 29.700 0.025 0.000 0.756 365 E HN 0.454 nan 8.360 nan 0.000 0.449 366 D N -1.063 119.277 120.400 -0.100 0.000 2.289 366 D HA -0.033 4.606 4.640 -0.000 0.000 0.207 366 D C 1.109 177.063 176.300 -0.578 0.000 0.966 366 D CA 0.833 54.623 54.000 -0.350 0.000 0.868 366 D CB 0.126 40.637 40.800 -0.482 0.000 0.943 366 D HN 0.274 nan 8.370 nan 0.000 0.514 367 Y N -0.435 119.773 120.300 -0.153 0.000 3.116 367 Y HA 0.384 4.933 4.550 -0.000 0.000 0.220 367 Y C 2.185 177.849 175.900 -0.393 0.000 0.965 367 Y CA -0.008 57.983 58.100 -0.183 0.000 1.476 367 Y CB -0.741 37.699 38.460 -0.034 0.000 1.493 367 Y HN -0.144 nan 8.280 nan 0.000 0.423 368 A N 1.024 123.543 122.820 -0.502 0.000 1.873 368 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 368 A C 2.300 179.794 177.584 -0.151 0.000 1.193 368 A CA 3.052 54.846 52.037 -0.405 0.000 0.629 368 A CB -1.361 17.194 19.000 -0.742 0.000 0.826 368 A HN 0.534 nan 8.150 nan 0.000 0.447 369 S N -0.509 115.078 115.700 -0.189 0.000 2.419 369 S HA -0.169 4.301 4.470 -0.000 0.000 0.233 369 S C 1.786 176.292 174.600 -0.157 0.000 1.016 369 S CA 1.105 59.229 58.200 -0.126 0.000 0.974 369 S CB -0.429 62.706 63.200 -0.110 0.000 0.786 369 S HN 0.532 nan 8.310 nan 0.000 0.492 370 R N 1.718 122.036 120.500 -0.303 0.000 2.237 370 R HA 0.152 4.492 4.340 -0.000 0.000 0.219 370 R C 1.841 177.992 176.300 -0.247 0.000 1.080 370 R CA 1.140 56.986 56.100 -0.424 0.000 0.995 370 R CB -0.889 28.735 30.300 -1.127 0.000 0.875 370 R HN 0.841 nan 8.270 nan 0.000 0.462 371 I N -2.568 117.933 120.570 -0.115 0.000 3.947 371 I HA 0.250 4.420 4.170 -0.000 0.000 0.327 371 I C -1.005 175.148 176.117 0.060 0.000 1.519 371 I CA -0.325 60.993 61.300 0.030 0.000 1.122 371 I CB 0.424 38.510 38.000 0.143 0.000 1.146 371 I HN -0.219 nan 8.210 nan 0.000 0.442 372 D N 1.594 122.008 120.400 0.024 0.000 2.837 372 D HA -0.276 4.363 4.640 -0.000 0.000 0.230 372 D C -0.216 176.122 176.300 0.064 0.000 1.152 372 D CA 0.853 54.867 54.000 0.024 0.000 0.736 372 D CB -1.555 39.251 40.800 0.009 0.000 1.084 372 D HN 0.533 nan 8.370 nan 0.000 0.429 373 F N 1.696 121.635 119.950 -0.018 0.000 2.472 373 F HA 0.173 4.700 4.527 -0.000 0.000 0.364 373 F C 0.753 176.560 175.800 0.012 0.000 1.090 373 F CA -0.489 57.526 58.000 0.025 0.000 1.188 373 F CB 0.613 39.653 39.000 0.067 0.000 1.105 373 F HN -0.337 nan 8.300 nan 0.000 0.536 374 K N 6.805 126.876 120.400 -0.549 0.000 2.110 374 K HA 0.313 4.633 4.320 -0.000 0.000 0.260 374 K C -0.176 176.194 176.600 -0.384 0.000 1.126 374 K CA -0.038 56.037 56.287 -0.353 0.000 1.005 374 K CB -0.033 32.310 32.500 -0.261 0.000 1.336 374 K HN 0.610 nan 8.250 nan 0.000 0.369 375 A N 2.284 125.067 122.820 -0.061 0.000 2.331 375 A HA 0.184 4.503 4.320 -0.000 0.000 0.283 375 A C -0.213 177.471 177.584 0.166 0.000 1.142 375 A CA -0.545 51.624 52.037 0.220 0.000 0.812 375 A CB 0.428 19.739 19.000 0.517 0.000 1.074 375 A HN 0.512 nan 8.150 nan 0.000 0.497 376 D N 2.190 122.703 120.400 0.188 0.000 2.473 376 D HA 0.158 4.798 4.640 -0.000 0.000 0.226 376 D C 1.442 177.864 176.300 0.203 0.000 1.089 376 D CA -0.459 53.632 54.000 0.152 0.000 0.883 376 D CB 0.688 41.551 40.800 0.105 0.000 1.029 376 D HN 0.667 nan 8.370 nan 0.000 0.517 377 R N 3.188 123.829 120.500 0.235 0.000 2.103 377 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 377 R C 1.007 177.481 176.300 0.291 0.000 1.142 377 R CA 1.829 58.106 56.100 0.296 0.000 0.960 377 R CB -0.473 30.048 30.300 0.369 0.000 0.858 377 R HN 0.317 nan 8.270 nan 0.000 0.439 378 D N 0.441 121.025 120.400 0.307 0.000 2.183 378 D HA -0.182 4.458 4.640 -0.000 0.000 0.203 378 D C 1.793 178.172 176.300 0.131 0.000 0.969 378 D CA 0.869 55.041 54.000 0.286 0.000 0.842 378 D CB -0.308 40.647 40.800 0.258 0.000 0.957 378 D HN 0.495 nan 8.370 nan 0.000 0.484 379 Q N 0.334 120.204 119.800 0.116 0.000 2.079 379 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 379 Q C 2.620 178.655 176.000 0.059 0.000 0.974 379 Q CA 0.810 56.661 55.803 0.081 0.000 0.840 379 Q CB 0.056 28.846 28.738 0.086 0.000 0.898 379 Q HN 0.377 nan 8.270 nan 0.000 0.430 380 I N -0.188 120.426 120.570 0.073 0.000 2.202 380 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 380 I C 2.217 178.305 176.117 -0.049 0.000 1.091 380 I CA 0.828 62.150 61.300 0.037 0.000 1.368 380 I CB -0.262 37.786 38.000 0.080 0.000 1.058 380 I HN 0.032 nan 8.210 nan 0.000 0.410 381 V N 0.999 120.839 119.914 -0.124 0.000 2.343 381 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 381 V C 2.428 178.436 176.094 -0.142 0.000 1.051 381 V CA 1.874 64.018 62.300 -0.260 0.000 1.036 381 V CB -0.684 30.740 31.823 -0.664 0.000 0.654 381 V HN 0.385 nan 8.190 nan 0.000 0.451 382 K N 0.140 120.504 120.400 -0.061 0.000 2.097 382 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 382 K C 2.302 178.892 176.600 -0.017 0.000 1.049 382 K CA 1.446 57.722 56.287 -0.019 0.000 0.933 382 K CB -0.423 32.089 32.500 0.020 0.000 0.717 382 K HN 0.483 nan 8.250 nan 0.000 0.442 383 A N 0.979 123.792 122.820 -0.013 0.000 1.902 383 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 383 A C 2.357 179.931 177.584 -0.017 0.000 1.181 383 A CA 1.441 53.475 52.037 -0.005 0.000 0.623 383 A CB -0.583 18.421 19.000 0.006 0.000 0.818 383 A HN 0.076 nan 8.150 nan 0.000 0.443 384 V N 0.062 119.949 119.914 -0.045 0.000 2.379 384 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 384 V C 2.482 178.552 176.094 -0.040 0.000 1.044 384 V CA 1.687 63.955 62.300 -0.054 0.000 1.036 384 V CB -0.712 31.040 31.823 -0.119 0.000 0.664 384 V HN 0.570 nan 8.190 nan 0.000 0.453 385 L N 0.414 121.605 121.223 -0.053 0.000 2.187 385 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 385 L C 2.629 179.494 176.870 -0.008 0.000 1.100 385 L CA 1.269 56.087 54.840 -0.036 0.000 0.765 385 L CB -0.780 41.255 42.059 -0.041 0.000 0.904 385 L HN 0.386 nan 8.230 nan 0.000 0.437 386 A N 0.295 123.113 122.820 -0.003 0.000 2.131 386 A HA -0.136 4.184 4.320 -0.000 0.000 0.220 386 A C 2.253 179.846 177.584 0.015 0.000 1.158 386 A CA 1.591 53.633 52.037 0.007 0.000 0.665 386 A CB -0.865 18.139 19.000 0.007 0.000 0.795 386 A HN 0.468 nan 8.150 nan 0.000 0.460 387 G N -1.138 107.676 108.800 0.022 0.000 2.813 387 G HA2 0.272 4.232 3.960 -0.000 0.000 0.209 387 G HA3 0.272 4.232 3.960 -0.000 0.000 0.209 387 G C 0.516 175.445 174.900 0.049 0.000 1.150 387 G CA -0.331 44.791 45.100 0.037 0.000 0.785 387 G HN 0.411 nan 8.290 nan 0.000 0.535 388 L N 1.560 122.810 121.223 0.045 0.000 2.477 388 L HA 0.171 4.511 4.340 -0.000 0.000 0.272 388 L C 0.607 177.503 176.870 0.043 0.000 1.157 388 L CA 0.020 54.893 54.840 0.055 0.000 0.889 388 L CB 0.718 42.790 42.059 0.021 0.000 1.158 388 L HN 0.126 nan 8.230 nan 0.000 0.473 389 K N 0.000 120.432 120.400 0.054 0.000 2.780 389 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 389 K CA 0.000 56.312 56.287 0.041 0.000 0.838 389 K CB 0.000 32.523 32.500 0.039 0.000 1.064 389 K HN 0.000 nan 8.250 nan 0.000 0.543