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 2wr2_1_B DATA FIRST_RESID 5 DATA SEQUENCE DQIcIGYHAN NSTEKVDTIL ERNVTVTHAK DILEKTHNGK LCRLSGIPPL DATA SEQUENCE ELGDcSIAGW LLGNPEcDRL LSVPEWSYIV EKENPVNGLc YPGSFNDYEE DATA SEQUENCE LKHLITSVTH FEKVKILPRD QWTQHTTTGG SRAcAVLDNP SFFRNMVXLT DATA SEQUENCE KKGSNYPIAK RSYNNTSGEQ MLIIWGIHHP NDDAEQRTLY QNVGTYVSVG DATA SEQUENCE TSTLNKRSIP EIATRPKVNG QGGRMEFSWT LLETWDVINF ESTGNLIAPE DATA SEQUENCE YGFKISKRGS SGIMKTEKTL ENCETKcQTP LGAINTTLPF HNIHPLTIGE DATA SEQUENCE cPKYVKSDRL VLATGLRNVP QIXXXGLFGA IAGFIEGGWQ GMVDGWYGYH DATA SEQUENCE HSNDQGSGYA ADKESTQKAF DGITNKVNSV IEKMNTQFEA VGKEFSNLER DATA SEQUENCE RLENLNKKME DGFLDVWTYN AELLVLMENE RTLDFHDSNV KNLYDKVRMQ DATA SEQUENCE LRDNVKELGN GcFEFYHKcD DEcMNSVKNG TYDYPKYEEE SKAA 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.472 176.300 0.287 0.000 2.045 5 D CA 0.000 54.066 54.000 0.109 0.000 0.868 5 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 6 Q N 0.132 120.128 119.800 0.327 0.000 2.522 6 Q HA 0.740 5.127 4.340 0.079 0.000 0.285 6 Q C -1.546 174.729 176.000 0.459 0.000 0.982 6 Q CA -0.987 55.065 55.803 0.415 0.000 0.805 6 Q CB 2.520 31.384 28.738 0.209 0.000 1.457 6 Q HN 0.501 nan 8.270 nan 0.000 0.394 7 I N 0.774 121.627 120.570 0.473 0.000 2.647 7 I HA 0.666 4.883 4.170 0.079 0.000 0.295 7 I C -1.530 174.871 176.117 0.474 0.000 1.078 7 I CA -0.880 60.694 61.300 0.456 0.000 1.048 7 I CB 1.879 40.148 38.000 0.449 0.000 1.239 7 I HN 0.916 nan 8.210 nan 0.000 0.421 8 c N 7.246 126.157 118.600 0.519 0.000 2.441 8 c HA 0.556 5.174 4.570 0.079 0.000 0.318 8 c C -0.303 174.212 174.090 0.709 0.000 1.222 8 c CA -0.762 55.903 56.329 0.560 0.000 1.474 8 c CB 1.108 43.914 42.510 0.493 0.000 2.125 8 c HN 0.399 nan 8.230 nan 0.000 0.479 9 I N 3.119 124.030 120.570 0.568 0.000 2.428 9 I HA 0.675 4.893 4.170 0.079 0.000 0.289 9 I C 0.788 176.924 176.117 0.032 0.000 1.019 9 I CA 0.610 62.131 61.300 0.369 0.000 1.351 9 I CB 0.499 38.731 38.000 0.387 0.000 1.412 9 I HN 0.930 nan 8.210 nan 0.000 0.513 10 G N 5.467 114.055 108.800 -0.354 0.000 2.663 10 G HA2 0.685 4.692 3.960 0.079 0.000 0.299 10 G HA3 0.685 4.692 3.960 0.079 0.000 0.299 10 G C -1.974 172.573 174.900 -0.589 0.000 1.372 10 G CA -0.509 43.858 45.100 -1.223 0.000 0.781 10 G HN 0.502 nan 8.290 nan 0.000 0.491 11 Y N -2.053 117.860 120.300 -0.645 0.000 2.588 11 Y HA 0.763 5.360 4.550 0.079 0.000 0.343 11 Y C -0.326 175.536 175.900 -0.065 0.000 1.065 11 Y CA -1.590 56.413 58.100 -0.161 0.000 1.038 11 Y CB 0.950 39.361 38.460 -0.081 0.000 1.297 11 Y HN 0.801 nan 8.280 nan 0.000 0.467 12 H N 1.380 120.551 119.070 0.167 0.000 2.815 12 H HA 0.645 5.248 4.556 0.079 0.000 0.350 12 H C -0.865 174.548 175.328 0.141 0.000 1.080 12 H CA 0.550 56.693 56.048 0.160 0.000 1.433 12 H CB 0.654 30.568 29.762 0.255 0.000 1.432 12 H HN 1.018 nan 8.280 nan 0.000 0.592 13 A N 4.471 126.972 122.820 -0.533 0.000 2.527 13 A HA 0.601 4.968 4.320 0.079 0.000 0.293 13 A C -0.902 176.331 177.584 -0.586 0.000 1.117 13 A CA -0.334 51.458 52.037 -0.409 0.000 0.723 13 A CB 1.534 20.432 19.000 -0.170 0.000 1.313 13 A HN 1.016 nan 8.150 nan 0.000 0.411 14 N N -0.934 117.591 118.700 -0.291 0.000 3.526 14 N HA 0.215 5.003 4.740 0.079 0.000 0.328 14 N C -0.573 174.887 175.510 -0.084 0.000 1.601 14 N CA -0.026 52.925 53.050 -0.164 0.000 0.834 14 N CB -0.014 38.435 38.487 -0.064 0.000 1.983 14 N HN 0.423 nan 8.380 nan 0.000 0.579 15 N N -1.370 117.299 118.700 -0.053 0.000 2.235 15 N HA 0.144 4.931 4.740 0.079 0.000 0.209 15 N C -0.462 175.022 175.510 -0.044 0.000 1.122 15 N CA -0.310 52.716 53.050 -0.040 0.000 0.845 15 N CB -0.086 38.386 38.487 -0.025 0.000 1.004 15 N HN 0.493 nan 8.380 nan 0.000 0.499 16 S N 0.269 115.930 115.700 -0.064 0.000 2.549 16 S HA 0.111 4.628 4.470 0.079 0.000 0.286 16 S C 0.967 175.541 174.600 -0.042 0.000 1.314 16 S CA 0.232 58.392 58.200 -0.067 0.000 1.062 16 S CB 0.242 63.376 63.200 -0.110 0.000 0.865 16 S HN 0.512 nan 8.310 nan 0.000 0.498 17 T N 0.896 115.431 114.554 -0.031 0.000 3.182 17 T HA 0.303 4.700 4.350 0.079 0.000 0.277 17 T C 0.090 174.781 174.700 -0.014 0.000 1.013 17 T CA -0.481 61.607 62.100 -0.020 0.000 0.900 17 T CB -0.050 68.809 68.868 -0.015 0.000 1.098 17 T HN 0.621 nan 8.240 nan 0.000 0.543 18 E N 2.391 122.582 120.200 -0.015 0.000 2.415 18 E HA 0.225 4.622 4.350 0.079 0.000 0.263 18 E C -0.328 176.273 176.600 0.001 0.000 0.995 18 E CA 0.263 56.661 56.400 -0.003 0.000 0.915 18 E CB 0.467 30.167 29.700 0.001 0.000 0.951 18 E HN 0.421 nan 8.360 nan 0.000 0.449 19 K N 2.599 123.002 120.400 0.005 0.000 2.259 19 K HA 0.605 4.972 4.320 0.079 0.000 0.249 19 K C -0.988 175.618 176.600 0.009 0.000 0.942 19 K CA -1.120 55.170 56.287 0.004 0.000 0.816 19 K CB 1.953 34.452 32.500 -0.001 0.000 1.155 19 K HN 0.392 nan 8.250 nan 0.000 0.428 20 V N -2.151 117.768 119.914 0.008 0.000 3.130 20 V HA 0.537 4.704 4.120 0.079 0.000 0.310 20 V C -1.308 174.786 176.094 0.000 0.000 1.158 20 V CA -1.050 61.255 62.300 0.009 0.000 1.029 20 V CB 2.263 34.098 31.823 0.019 0.000 1.057 20 V HN 0.612 nan 8.190 nan 0.000 0.436 21 D N 1.674 122.072 120.400 -0.005 0.000 2.198 21 D HA 0.718 5.405 4.640 0.079 0.000 0.247 21 D C 0.084 176.376 176.300 -0.013 0.000 1.010 21 D CA 0.094 54.087 54.000 -0.012 0.000 0.880 21 D CB 2.209 42.997 40.800 -0.019 0.000 1.209 21 D HN 1.087 nan 8.370 nan 0.000 0.451 22 T N -2.129 112.416 114.554 -0.015 0.000 2.883 22 T HA 0.364 4.761 4.350 0.079 0.000 0.284 22 T C 1.455 176.140 174.700 -0.024 0.000 1.041 22 T CA -0.743 61.348 62.100 -0.016 0.000 1.007 22 T CB 0.884 69.746 68.868 -0.010 0.000 1.220 22 T HN 0.108 nan 8.240 nan 0.000 0.552 23 I N 0.308 120.862 120.570 -0.027 0.000 2.361 23 I HA -0.053 4.164 4.170 0.079 0.000 0.251 23 I C 1.998 178.099 176.117 -0.025 0.000 1.133 23 I CA 1.492 62.773 61.300 -0.031 0.000 1.413 23 I CB -0.834 37.147 38.000 -0.031 0.000 1.073 23 I HN 0.619 nan 8.210 nan 0.000 0.424 24 L N -0.887 120.323 121.223 -0.022 0.000 2.463 24 L HA 0.152 4.539 4.340 0.079 0.000 0.219 24 L C 0.366 177.224 176.870 -0.020 0.000 1.088 24 L CA 0.294 55.121 54.840 -0.021 0.000 0.849 24 L CB 0.096 42.142 42.059 -0.021 0.000 1.012 24 L HN 0.116 nan 8.230 nan 0.000 0.468 25 E N -0.238 119.951 120.200 -0.019 0.000 2.356 25 E HA 0.457 4.854 4.350 0.079 0.000 0.275 25 E C -0.930 175.660 176.600 -0.016 0.000 0.904 25 E CA -0.834 55.555 56.400 -0.017 0.000 0.757 25 E CB 2.317 32.007 29.700 -0.017 0.000 1.232 25 E HN -0.062 nan 8.360 nan 0.000 0.442 26 R N 1.330 121.821 120.500 -0.015 0.000 2.664 26 R HA 0.408 4.795 4.340 0.079 0.000 0.286 26 R C -0.384 175.909 176.300 -0.012 0.000 0.967 26 R CA -0.802 55.290 56.100 -0.014 0.000 0.933 26 R CB 0.741 31.033 30.300 -0.014 0.000 1.146 26 R HN 0.756 nan 8.270 nan 0.000 0.468 27 N N -0.495 118.199 118.700 -0.010 0.000 2.714 27 N HA -0.169 4.618 4.740 0.079 0.000 0.253 27 N C -0.823 174.682 175.510 -0.009 0.000 1.024 27 N CA 0.056 53.101 53.050 -0.008 0.000 0.726 27 N CB -0.683 37.799 38.487 -0.008 0.000 0.908 27 N HN 0.198 nan 8.380 nan 0.000 0.542 28 V N 0.964 120.874 119.914 -0.008 0.000 2.461 28 V HA 0.148 4.315 4.120 0.079 0.000 0.275 28 V C 0.999 177.089 176.094 -0.007 0.000 1.047 28 V CA -0.119 62.175 62.300 -0.009 0.000 0.955 28 V CB 1.559 33.376 31.823 -0.010 0.000 0.988 28 V HN 0.162 nan 8.190 nan 0.000 0.471 29 T N 5.562 120.110 114.554 -0.011 0.000 2.794 29 T HA 0.442 4.839 4.350 0.079 0.000 0.296 29 T C 0.009 174.702 174.700 -0.011 0.000 0.949 29 T CA -0.201 61.893 62.100 -0.010 0.000 1.101 29 T CB 0.903 69.762 68.868 -0.014 0.000 0.905 29 T HN 0.695 nan 8.240 nan 0.000 0.516 30 V N 1.133 121.046 119.914 -0.002 0.000 3.019 30 V HA 0.615 4.783 4.120 0.079 0.000 0.317 30 V C 1.334 177.436 176.094 0.014 0.000 1.094 30 V CA -0.649 61.656 62.300 0.007 0.000 1.000 30 V CB 1.205 33.047 31.823 0.032 0.000 1.060 30 V HN 0.850 nan 8.190 nan 0.000 0.443 31 T N -1.487 113.102 114.554 0.058 0.000 2.857 31 T HA 0.069 4.466 4.350 0.079 0.000 0.266 31 T C 0.649 175.264 174.700 -0.140 0.000 1.048 31 T CA 1.284 63.430 62.100 0.076 0.000 1.139 31 T CB -0.582 68.525 68.868 0.399 0.000 0.874 31 T HN 0.871 nan 8.240 nan 0.000 0.455 32 H N -0.051 119.093 119.070 0.124 0.000 3.012 32 H HA 0.707 5.310 4.556 0.079 0.000 0.367 32 H C -1.045 174.350 175.328 0.112 0.000 1.211 32 H CA -0.907 55.224 56.048 0.138 0.000 1.139 32 H CB 2.125 32.014 29.762 0.213 0.000 1.838 32 H HN 0.427 nan 8.280 nan 0.000 0.550 33 A N 1.623 124.569 122.820 0.209 0.000 2.606 33 A HA 0.558 4.926 4.320 0.079 0.000 0.293 33 A C -1.372 176.287 177.584 0.125 0.000 1.082 33 A CA -0.798 51.327 52.037 0.145 0.000 0.685 33 A CB 2.616 21.671 19.000 0.093 0.000 1.284 33 A HN 0.610 nan 8.150 nan 0.000 0.408 34 K N 1.045 121.509 120.400 0.106 0.000 2.426 34 K HA 0.450 4.818 4.320 0.079 0.000 0.254 34 K C -1.538 175.107 176.600 0.075 0.000 0.936 34 K CA -0.482 55.858 56.287 0.088 0.000 0.801 34 K CB 1.509 34.062 32.500 0.089 0.000 1.139 34 K HN 0.639 nan 8.250 nan 0.000 0.424 35 D N 4.429 124.869 120.400 0.067 0.000 2.317 35 D HA 0.121 4.809 4.640 0.079 0.000 0.252 35 D C 0.735 177.081 176.300 0.077 0.000 1.174 35 D CA -0.313 53.727 54.000 0.066 0.000 0.866 35 D CB 0.833 41.667 40.800 0.056 0.000 1.127 35 D HN 0.627 nan 8.370 nan 0.000 0.467 36 I N 1.130 121.759 120.570 0.100 0.000 3.904 36 I HA 0.277 4.495 4.170 0.079 0.000 0.333 36 I C -0.206 176.017 176.117 0.178 0.000 1.361 36 I CA -0.400 60.978 61.300 0.129 0.000 1.116 36 I CB 0.209 38.312 38.000 0.171 0.000 1.028 36 I HN 0.047 nan 8.210 nan 0.000 0.398 37 L N 2.003 123.311 121.223 0.141 0.000 2.294 37 L HA 0.512 4.899 4.340 0.079 0.000 0.283 37 L C -0.180 176.764 176.870 0.123 0.000 1.015 37 L CA -0.390 54.541 54.840 0.152 0.000 0.831 37 L CB 1.198 43.317 42.059 0.101 0.000 1.217 37 L HN 0.093 nan 8.230 nan 0.000 0.420 38 E N 3.700 123.988 120.200 0.147 0.000 2.257 38 E HA 0.184 4.582 4.350 0.079 0.000 0.278 38 E C -0.099 176.597 176.600 0.160 0.000 1.049 38 E CA 0.522 57.000 56.400 0.131 0.000 0.876 38 E CB 0.699 30.472 29.700 0.122 0.000 1.035 38 E HN 0.614 nan 8.360 nan 0.000 0.419 39 K N 2.113 122.583 120.400 0.117 0.000 2.412 39 K HA 0.115 4.482 4.320 0.079 0.000 0.202 39 K C 0.109 176.779 176.600 0.117 0.000 1.102 39 K CA 0.240 56.603 56.287 0.127 0.000 1.027 39 K CB 0.741 33.294 32.500 0.089 0.000 0.931 39 K HN 0.587 nan 8.250 nan 0.000 0.557 40 T N 0.161 114.760 114.554 0.074 0.000 2.895 40 T HA 0.414 4.811 4.350 0.079 0.000 0.283 40 T C -0.503 174.223 174.700 0.044 0.000 1.014 40 T CA -0.789 61.315 62.100 0.007 0.000 1.037 40 T CB 1.093 69.939 68.868 -0.038 0.000 1.006 40 T HN 0.282 nan 8.240 nan 0.000 0.468 41 H N 0.615 119.691 119.070 0.010 0.000 2.797 41 H HA 0.590 5.194 4.556 0.080 0.000 0.372 41 H C 0.679 176.002 175.328 -0.009 0.000 1.168 41 H CA -1.055 54.986 56.048 -0.010 0.000 1.163 41 H CB 0.883 30.636 29.762 -0.015 0.000 1.778 41 H HN 0.480 nan 8.280 nan 0.000 0.551 42 N N 0.547 119.300 118.700 0.090 0.000 2.467 42 N HA 0.046 4.833 4.740 0.079 0.000 0.184 42 N C 1.300 176.861 175.510 0.085 0.000 1.106 42 N CA 0.565 53.633 53.050 0.031 0.000 0.892 42 N CB -0.166 38.337 38.487 0.027 0.000 0.969 42 N HN 1.163 nan 8.380 nan 0.000 0.454 43 G N -0.446 108.545 108.800 0.318 0.000 2.162 43 G HA2 -0.329 3.679 3.960 0.079 0.000 0.260 43 G HA3 -0.329 3.679 3.960 0.079 0.000 0.260 43 G C -0.280 174.688 174.900 0.114 0.000 0.976 43 G CA 0.601 45.870 45.100 0.282 0.000 0.655 43 G HN 0.540 nan 8.290 nan 0.000 0.533 44 K N -0.683 119.764 120.400 0.078 0.000 2.156 44 K HA 0.691 5.058 4.320 0.079 0.000 0.254 44 K C -0.514 176.094 176.600 0.014 0.000 0.950 44 K CA -1.117 55.189 56.287 0.032 0.000 0.849 44 K CB 1.970 34.484 32.500 0.024 0.000 1.100 44 K HN 0.031 nan 8.250 nan 0.000 0.434 45 L N 3.059 124.286 121.223 0.007 0.000 2.260 45 L HA 0.238 4.626 4.340 0.079 0.000 0.289 45 L C -0.875 176.017 176.870 0.037 0.000 1.057 45 L CA 0.051 54.902 54.840 0.019 0.000 0.811 45 L CB 0.100 42.163 42.059 0.006 0.000 1.184 45 L HN 0.729 nan 8.230 nan 0.000 0.429 46 C N 3.060 122.401 119.300 0.068 0.000 2.656 46 C HA 0.637 5.144 4.460 0.079 0.000 0.404 46 C C 0.568 175.629 174.990 0.119 0.000 1.423 46 C CA -1.156 57.901 59.018 0.065 0.000 1.784 46 C CB 1.617 29.382 27.740 0.041 0.000 2.093 46 C HN 0.698 nan 8.230 nan 0.000 0.492 47 R N 0.067 120.619 120.500 0.086 0.000 2.528 47 R HA 0.620 5.008 4.340 0.079 0.000 0.271 47 R C -1.207 175.176 176.300 0.138 0.000 1.056 47 R CA -0.525 55.640 56.100 0.108 0.000 1.117 47 R CB 0.472 30.804 30.300 0.053 0.000 1.085 47 R HN 0.403 nan 8.270 nan 0.000 0.530 48 L N 1.246 122.578 121.223 0.182 0.000 2.318 48 L HA 0.204 4.591 4.340 0.079 0.000 0.277 48 L C -0.555 176.381 176.870 0.109 0.000 1.008 48 L CA 0.448 55.385 54.840 0.162 0.000 0.846 48 L CB 1.383 43.595 42.059 0.254 0.000 1.220 48 L HN 0.722 nan 8.230 nan 0.000 0.423 49 S N 3.626 119.368 115.700 0.070 0.000 3.682 49 S HA -0.136 4.382 4.470 0.079 0.000 0.354 49 S C 1.255 175.873 174.600 0.030 0.000 1.034 49 S CA 1.318 59.543 58.200 0.041 0.000 1.084 49 S CB -1.652 61.566 63.200 0.030 0.000 0.903 49 S HN 1.670 nan 8.310 nan 0.000 0.470 50 G N -0.176 108.644 108.800 0.034 0.000 2.320 50 G HA2 -0.316 3.692 3.960 0.079 0.000 0.242 50 G HA3 -0.316 3.692 3.960 0.079 0.000 0.242 50 G C 0.107 175.024 174.900 0.029 0.000 1.033 50 G CA 0.197 45.312 45.100 0.025 0.000 0.620 50 G HN 0.764 nan 8.290 nan 0.000 0.517 51 I N 4.413 125.006 120.570 0.039 0.000 2.325 51 I HA 0.308 4.525 4.170 0.079 0.000 0.291 51 I C -1.462 174.690 176.117 0.058 0.000 1.019 51 I CA -2.181 59.143 61.300 0.041 0.000 1.302 51 I CB 1.454 39.472 38.000 0.029 0.000 1.401 51 I HN 0.024 nan 8.210 nan 0.000 0.485 52 P HA 0.270 nan 4.420 nan 0.000 0.274 52 P C -2.739 174.493 177.300 -0.115 0.000 1.256 52 P CA -1.719 61.361 63.100 -0.032 0.000 0.795 52 P CB 0.056 31.730 31.700 -0.043 0.000 1.038 53 P HA 0.269 nan 4.420 nan 0.000 0.284 53 P C -0.594 176.401 177.300 -0.509 0.000 1.258 53 P CA -0.679 62.010 63.100 -0.686 0.000 0.824 53 P CB 0.427 31.362 31.700 -1.275 0.000 1.038 54 L N 2.365 123.181 121.223 -0.677 0.000 2.361 54 L HA 0.163 4.551 4.340 0.079 0.000 0.278 54 L C 0.061 176.509 176.870 -0.704 0.000 1.113 54 L CA 0.504 54.826 54.840 -0.864 0.000 0.849 54 L CB -0.502 40.608 42.059 -1.583 0.000 1.155 54 L HN 0.303 nan 8.230 nan 0.000 0.452 55 E N 5.835 125.699 120.200 -0.561 0.000 2.014 55 E HA 0.169 4.566 4.350 0.079 0.000 0.275 55 E C 0.507 176.839 176.600 -0.448 0.000 0.997 55 E CA -0.078 56.065 56.400 -0.429 0.000 0.804 55 E CB 0.862 30.381 29.700 -0.302 0.000 1.090 55 E HN 0.711 nan 8.360 nan 0.000 0.401 56 L N 2.234 123.194 121.223 -0.438 0.000 2.416 56 L HA 0.126 4.513 4.340 0.079 0.000 0.216 56 L C 1.575 178.293 176.870 -0.253 0.000 1.098 56 L CA 0.457 55.051 54.840 -0.410 0.000 0.840 56 L CB -0.542 41.267 42.059 -0.417 0.000 0.981 56 L HN 0.850 nan 8.230 nan 0.000 0.462 57 G N 1.108 109.784 108.800 -0.207 0.000 2.672 57 G HA2 -0.415 3.592 3.960 0.079 0.000 0.332 57 G HA3 -0.415 3.592 3.960 0.079 0.000 0.332 57 G C 0.652 175.486 174.900 -0.110 0.000 1.213 57 G CA 0.735 45.751 45.100 -0.140 0.000 0.980 57 G HN 0.308 nan 8.290 nan 0.000 0.548 58 D N 0.721 121.069 120.400 -0.086 0.000 2.339 58 D HA 0.208 4.895 4.640 0.079 0.000 0.217 58 D C 0.713 176.984 176.300 -0.049 0.000 1.050 58 D CA 0.458 54.424 54.000 -0.058 0.000 0.856 58 D CB -0.194 40.581 40.800 -0.041 0.000 0.922 58 D HN 0.413 nan 8.370 nan 0.000 0.518 59 c N 0.906 119.464 118.600 -0.069 0.000 2.370 59 c HA 0.526 5.143 4.570 0.079 0.000 0.354 59 c C 0.931 174.991 174.090 -0.049 0.000 1.218 59 c CA -0.942 55.362 56.329 -0.041 0.000 2.154 59 c CB 1.115 43.606 42.510 -0.033 0.000 2.391 59 c HN 0.245 nan 8.230 nan 0.000 0.540 60 S N 1.698 117.396 115.700 -0.003 0.000 2.672 60 S HA 0.484 5.001 4.470 0.079 0.000 0.276 60 S C 0.887 175.514 174.600 0.045 0.000 1.207 60 S CA -0.595 57.614 58.200 0.015 0.000 1.002 60 S CB 0.435 63.669 63.200 0.056 0.000 0.998 60 S HN 0.596 nan 8.310 nan 0.000 0.542 61 I N 1.069 121.671 120.570 0.053 0.000 2.208 61 I HA -0.215 4.003 4.170 0.079 0.000 0.245 61 I C 2.821 178.983 176.117 0.075 0.000 1.097 61 I CA 1.729 63.080 61.300 0.086 0.000 1.363 61 I CB -0.763 37.207 38.000 -0.050 0.000 1.051 61 I HN 0.880 nan 8.210 nan 0.000 0.413 62 A N 0.703 123.547 122.820 0.040 0.000 1.902 62 A HA -0.130 4.237 4.320 0.079 0.000 0.217 62 A C 2.451 179.970 177.584 -0.108 0.000 1.181 62 A CA 1.865 53.788 52.037 -0.191 0.000 0.623 62 A CB -1.470 17.220 19.000 -0.517 0.000 0.818 62 A HN 0.459 nan 8.150 nan 0.000 0.443 63 G N -1.397 107.396 108.800 -0.012 0.000 2.446 63 G HA2 -0.307 3.700 3.960 0.079 0.000 0.217 63 G HA3 -0.307 3.700 3.960 0.079 0.000 0.217 63 G C 1.388 176.341 174.900 0.089 0.000 1.168 63 G CA 1.220 46.354 45.100 0.056 0.000 0.771 63 G HN 0.702 nan 8.290 nan 0.000 0.551 64 W N 1.307 122.540 121.300 -0.112 0.000 2.355 64 W HA 0.020 4.726 4.660 0.075 0.000 0.309 64 W C 2.290 178.730 176.519 -0.131 0.000 1.206 64 W CA 1.330 58.595 57.345 -0.134 0.000 1.284 64 W CB -0.526 28.809 29.460 -0.208 0.000 1.145 64 W HN 0.136 nan 8.180 nan 0.000 0.502 65 L N 0.082 121.076 121.223 -0.382 0.000 2.109 65 L HA -0.160 4.228 4.340 0.079 0.000 0.207 65 L C 2.433 179.158 176.870 -0.241 0.000 1.086 65 L CA 0.972 55.453 54.840 -0.599 0.000 0.760 65 L CB -0.841 40.887 42.059 -0.551 0.000 0.910 65 L HN 0.006 nan 8.230 nan 0.000 0.437 66 L N -0.301 120.777 121.223 -0.243 0.000 2.395 66 L HA 0.083 4.471 4.340 0.079 0.000 0.218 66 L C 1.177 177.997 176.870 -0.082 0.000 1.130 66 L CA 0.580 55.219 54.840 -0.336 0.000 0.826 66 L CB -0.553 40.937 42.059 -0.949 0.000 0.941 66 L HN 0.462 nan 8.230 nan 0.000 0.451 67 G N 1.327 110.121 108.800 -0.009 0.000 2.370 67 G HA2 -0.273 3.734 3.960 0.079 0.000 0.268 67 G HA3 -0.273 3.734 3.960 0.079 0.000 0.268 67 G C -0.026 174.974 174.900 0.167 0.000 1.122 67 G CA -0.090 45.051 45.100 0.069 0.000 0.963 67 G HN 0.365 nan 8.290 nan 0.000 0.500 68 N N 0.597 119.429 118.700 0.219 0.000 2.365 68 N HA 0.125 4.913 4.740 0.079 0.000 0.265 68 N C -0.286 175.261 175.510 0.061 0.000 1.288 68 N CA -1.061 52.086 53.050 0.161 0.000 0.869 68 N CB 0.955 39.543 38.487 0.168 0.000 1.071 68 N HN 0.127 nan 8.380 nan 0.000 0.480 69 P HA -0.154 nan 4.420 nan 0.000 0.218 69 P C 0.569 177.879 177.300 0.018 0.000 1.146 69 P CA 1.233 64.339 63.100 0.009 0.000 0.820 69 P CB 0.278 31.970 31.700 -0.013 0.000 0.778 70 E N -1.900 118.310 120.200 0.016 0.000 2.502 70 E HA -0.032 4.366 4.350 0.079 0.000 0.194 70 E C 0.400 177.011 176.600 0.019 0.000 1.062 70 E CA 0.369 56.777 56.400 0.013 0.000 0.867 70 E CB -0.662 29.043 29.700 0.008 0.000 0.888 70 E HN 0.176 nan 8.360 nan 0.000 0.510 71 c N 0.492 119.116 118.600 0.041 0.000 3.000 71 c HA 0.230 4.847 4.570 0.079 0.000 0.286 71 c C 1.349 175.477 174.090 0.065 0.000 1.343 71 c CA -0.860 55.501 56.329 0.053 0.000 1.742 71 c CB -0.385 42.188 42.510 0.104 0.000 2.200 71 c HN 0.367 nan 8.230 nan 0.000 0.621 72 D N 1.892 122.319 120.400 0.046 0.000 2.116 72 D HA -0.122 4.566 4.640 0.079 0.000 0.193 72 D C 1.836 178.157 176.300 0.036 0.000 0.998 72 D CA 1.246 55.272 54.000 0.043 0.000 0.836 72 D CB -0.111 40.707 40.800 0.030 0.000 0.951 72 D HN 0.499 nan 8.370 nan 0.000 0.449 73 R N 0.160 120.670 120.500 0.016 0.000 2.788 73 R HA 0.122 4.509 4.340 0.079 0.000 0.264 73 R C -0.123 176.166 176.300 -0.018 0.000 1.267 73 R CA -0.455 55.645 56.100 0.001 0.000 1.213 73 R CB -0.170 30.125 30.300 -0.008 0.000 1.256 73 R HN 0.048 nan 8.270 nan 0.000 0.556 74 L N 1.047 122.266 121.223 -0.007 0.000 2.410 74 L HA -0.018 4.370 4.340 0.079 0.000 0.273 74 L C 1.229 178.068 176.870 -0.052 0.000 1.152 74 L CA 0.349 55.151 54.840 -0.063 0.000 0.855 74 L CB 0.692 42.722 42.059 -0.047 0.000 1.129 74 L HN 0.086 nan 8.230 nan 0.000 0.463 75 L N 2.496 123.652 121.223 -0.111 0.000 2.027 75 L HA -0.029 4.359 4.340 0.079 0.000 0.206 75 L C 1.275 178.114 176.870 -0.052 0.000 1.074 75 L CA 1.269 56.062 54.840 -0.079 0.000 0.745 75 L CB -0.492 41.505 42.059 -0.104 0.000 0.898 75 L HN 0.895 nan 8.230 nan 0.000 0.433 76 S N -0.555 115.063 115.700 -0.136 0.000 3.634 76 S HA -0.098 4.419 4.470 0.079 0.000 0.501 76 S C 0.241 174.873 174.600 0.053 0.000 0.789 76 S CA 0.003 58.170 58.200 -0.055 0.000 1.378 76 S CB -1.209 62.109 63.200 0.197 0.000 0.896 76 S HN 0.278 nan 8.310 nan 0.000 0.703 77 V N 2.310 122.228 119.914 0.005 0.000 3.484 77 V HA 0.287 4.454 4.120 0.079 0.000 0.304 77 V C -0.708 175.563 176.094 0.295 0.000 1.116 77 V CA -0.156 62.219 62.300 0.125 0.000 1.187 77 V CB -0.191 31.697 31.823 0.109 0.000 1.062 77 V HN 0.501 nan 8.190 nan 0.000 0.489 78 P HA 0.194 nan 4.420 nan 0.000 0.245 78 P C 0.058 177.431 177.300 0.122 0.000 1.203 78 P CA 0.615 63.833 63.100 0.197 0.000 0.792 78 P CB 0.334 32.088 31.700 0.090 0.000 0.997 79 E N -0.109 120.169 120.200 0.130 0.000 2.321 79 E HA 0.445 4.842 4.350 0.079 0.000 0.281 79 E C -1.947 174.716 176.600 0.105 0.000 0.910 79 E CA -0.955 55.422 56.400 -0.037 0.000 0.770 79 E CB 1.442 31.132 29.700 -0.017 0.000 1.225 79 E HN -0.027 nan 8.360 nan 0.000 0.417 80 W N 2.634 123.891 121.300 -0.072 0.000 3.213 80 W HA 0.483 5.188 4.660 0.075 0.000 0.318 80 W C -0.263 176.206 176.519 -0.084 0.000 1.248 80 W CA -0.251 57.020 57.345 -0.123 0.000 1.187 80 W CB 0.496 29.826 29.460 -0.217 0.000 1.403 80 W HN 0.314 nan 8.180 nan 0.000 0.556 81 S N 0.151 115.975 115.700 0.206 0.000 2.499 81 S HA 0.323 4.840 4.470 0.079 0.000 0.225 81 S C -0.010 174.820 174.600 0.383 0.000 1.050 81 S CA 0.934 59.262 58.200 0.213 0.000 0.928 81 S CB -0.354 63.000 63.200 0.258 0.000 0.803 81 S HN 0.917 nan 8.310 nan 0.000 0.506 82 Y N -0.940 119.468 120.300 0.179 0.000 2.764 82 Y HA 0.778 5.374 4.550 0.077 0.000 0.331 82 Y C -1.585 174.299 175.900 -0.027 0.000 1.280 82 Y CA -1.866 56.295 58.100 0.102 0.000 1.065 82 Y CB 0.775 39.267 38.460 0.054 0.000 1.319 82 Y HN -0.043 nan 8.280 nan 0.000 0.453 83 I N 2.300 122.831 120.570 -0.065 0.000 2.509 83 I HA 0.549 4.767 4.170 0.079 0.000 0.293 83 I C -1.161 174.832 176.117 -0.207 0.000 1.020 83 I CA -1.336 59.769 61.300 -0.324 0.000 1.088 83 I CB 2.094 39.895 38.000 -0.331 0.000 1.267 83 I HN 0.433 nan 8.210 nan 0.000 0.430 84 V N 5.485 125.208 119.914 -0.318 0.000 2.417 84 V HA 0.446 4.613 4.120 0.079 0.000 0.291 84 V C -0.258 175.707 176.094 -0.215 0.000 1.024 84 V CA -0.382 61.799 62.300 -0.198 0.000 0.861 84 V CB 1.779 33.482 31.823 -0.201 0.000 0.985 84 V HN 0.751 nan 8.190 nan 0.000 0.436 85 E N 2.765 122.876 120.200 -0.149 0.000 2.416 85 E HA 0.559 4.956 4.350 0.079 0.000 0.273 85 E C -1.084 175.457 176.600 -0.098 0.000 0.935 85 E CA -0.948 55.368 56.400 -0.140 0.000 0.784 85 E CB 2.579 32.202 29.700 -0.129 0.000 1.301 85 E HN 0.581 nan 8.360 nan 0.000 0.454 86 K N 1.081 121.431 120.400 -0.084 0.000 2.090 86 K HA 0.184 4.552 4.320 0.079 0.000 0.249 86 K C 0.823 177.398 176.600 -0.042 0.000 0.995 86 K CA -0.735 55.517 56.287 -0.059 0.000 0.914 86 K CB 0.732 33.200 32.500 -0.053 0.000 1.057 86 K HN 0.406 nan 8.250 nan 0.000 0.462 87 E N 1.197 121.380 120.200 -0.028 0.000 2.033 87 E HA -0.186 4.211 4.350 0.079 0.000 0.199 87 E C -0.018 176.579 176.600 -0.006 0.000 1.011 87 E CA 1.521 57.913 56.400 -0.013 0.000 0.815 87 E CB -0.064 29.633 29.700 -0.004 0.000 0.755 87 E HN 0.455 nan 8.360 nan 0.000 0.451 88 N N 1.489 120.187 118.700 -0.004 0.000 2.804 88 N HA 0.197 4.984 4.740 0.079 0.000 0.251 88 N C -2.531 172.978 175.510 -0.001 0.000 1.250 88 N CA -0.969 52.084 53.050 0.004 0.000 0.820 88 N CB 1.528 40.021 38.487 0.010 0.000 1.156 88 N HN 0.023 nan 8.380 nan 0.000 0.512 89 P HA 0.003 nan 4.420 nan 0.000 0.263 89 P C 0.944 178.244 177.300 -0.000 0.000 1.195 89 P CA -0.109 62.983 63.100 -0.013 0.000 0.762 89 P CB 1.751 33.439 31.700 -0.019 0.000 0.799 90 V N 3.405 123.316 119.914 -0.003 0.000 3.129 90 V HA -0.037 4.130 4.120 0.079 0.000 0.259 90 V C 0.641 176.742 176.094 0.012 0.000 1.116 90 V CA 0.947 63.250 62.300 0.004 0.000 1.127 90 V CB -0.679 31.144 31.823 -0.000 0.000 0.742 90 V HN 0.537 nan 8.190 nan 0.000 0.474 91 N N 0.063 118.770 118.700 0.011 0.000 2.609 91 N HA 0.510 5.297 4.740 0.079 0.000 0.234 91 N C 0.332 175.866 175.510 0.041 0.000 1.001 91 N CA 0.322 53.387 53.050 0.025 0.000 0.926 91 N CB 1.433 39.932 38.487 0.019 0.000 1.130 91 N HN 0.315 nan 8.380 nan 0.000 0.510 92 G N 0.886 109.720 108.800 0.056 0.000 3.054 92 G HA2 0.200 4.208 3.960 0.079 0.000 0.201 92 G HA3 0.200 4.208 3.960 0.079 0.000 0.201 92 G C -0.586 174.397 174.900 0.139 0.000 1.694 92 G CA -0.264 44.871 45.100 0.058 0.000 0.742 92 G HN 0.249 nan 8.290 nan 0.000 0.790 93 L N 2.858 124.171 121.223 0.150 0.000 2.462 93 L HA 0.196 4.583 4.340 0.079 0.000 0.283 93 L C 1.976 179.017 176.870 0.285 0.000 1.166 93 L CA -0.821 54.210 54.840 0.319 0.000 0.964 93 L CB -0.255 41.983 42.059 0.299 0.000 1.294 93 L HN 0.601 nan 8.230 nan 0.000 0.449 94 c N 1.614 120.363 118.600 0.248 0.000 2.432 94 c HA -0.145 4.472 4.570 0.079 0.000 0.277 94 c C 1.376 175.516 174.090 0.083 0.000 1.249 94 c CA -0.254 56.113 56.329 0.063 0.000 1.725 94 c CB -1.088 41.373 42.510 -0.081 0.000 2.028 94 c HN 0.577 nan 8.230 nan 0.000 0.477 95 Y N 5.112 125.439 120.300 0.046 0.000 2.393 95 Y HA 0.410 5.006 4.550 0.077 0.000 0.338 95 Y C -1.904 174.172 175.900 0.293 0.000 1.029 95 Y CA -2.490 55.719 58.100 0.181 0.000 1.239 95 Y CB 0.525 39.147 38.460 0.269 0.000 1.170 95 Y HN 0.265 nan 8.280 nan 0.000 0.515 96 P HA 0.342 nan 4.420 nan 0.000 0.272 96 P C -0.120 177.364 177.300 0.306 0.000 1.223 96 P CA 0.421 63.597 63.100 0.127 0.000 0.784 96 P CB 1.625 33.303 31.700 -0.037 0.000 0.923 97 G N 0.676 109.627 108.800 0.252 0.000 2.455 97 G HA2 0.413 4.421 3.960 0.079 0.000 0.223 97 G HA3 0.413 4.421 3.960 0.079 0.000 0.223 97 G C -1.175 173.843 174.900 0.196 0.000 1.226 97 G CA 0.111 45.355 45.100 0.240 0.000 0.948 97 G HN 0.779 nan 8.290 nan 0.000 0.478 98 S N -1.511 114.301 115.700 0.188 0.000 2.720 98 S HA 0.845 5.362 4.470 0.079 0.000 0.287 98 S C -1.661 173.075 174.600 0.226 0.000 1.168 98 S CA -0.738 57.568 58.200 0.177 0.000 0.832 98 S CB 2.421 65.696 63.200 0.126 0.000 1.166 98 S HN 1.402 nan 8.310 nan 0.000 0.493 99 F N 1.641 121.631 119.950 0.067 0.000 2.745 99 F HA 0.427 4.993 4.527 0.066 0.000 0.343 99 F C -0.578 175.314 175.800 0.154 0.000 1.196 99 F CA -0.697 57.356 58.000 0.089 0.000 1.021 99 F CB 1.320 40.253 39.000 -0.112 0.000 1.297 99 F HN 0.586 nan 8.300 nan 0.000 0.486 100 N N 4.873 123.741 118.700 0.280 0.000 2.458 100 N HA 0.019 4.806 4.740 0.079 0.000 0.258 100 N C -0.194 175.617 175.510 0.502 0.000 1.219 100 N CA 0.792 54.007 53.050 0.275 0.000 0.902 100 N CB 0.455 38.987 38.487 0.075 0.000 1.076 100 N HN 0.641 nan 8.380 nan 0.000 0.455 101 D N 0.589 121.237 120.400 0.414 0.000 2.772 101 D HA -0.251 4.437 4.640 0.079 0.000 0.233 101 D C 0.767 177.455 176.300 0.645 0.000 1.143 101 D CA 0.493 54.784 54.000 0.485 0.000 0.700 101 D CB -1.104 39.959 40.800 0.439 0.000 1.076 101 D HN 0.619 nan 8.370 nan 0.000 0.430 102 Y N 0.877 121.385 120.300 0.347 0.000 2.165 102 Y HA -0.208 4.383 4.550 0.069 0.000 0.286 102 Y C 2.027 177.917 175.900 -0.018 0.000 1.155 102 Y CA 2.359 60.508 58.100 0.081 0.000 1.164 102 Y CB 0.046 38.497 38.460 -0.016 0.000 0.978 102 Y HN 0.016 nan 8.280 nan 0.000 0.513 103 E N 0.045 120.229 120.200 -0.026 0.000 2.106 103 E HA -0.144 4.253 4.350 0.079 0.000 0.192 103 E C 2.098 178.643 176.600 -0.091 0.000 0.984 103 E CA 1.330 57.630 56.400 -0.166 0.000 0.806 103 E CB -0.223 29.429 29.700 -0.080 0.000 0.750 103 E HN 0.439 nan 8.360 nan 0.000 0.458 104 E N 0.238 120.482 120.200 0.074 0.000 2.110 104 E HA -0.166 4.232 4.350 0.079 0.000 0.193 104 E C 2.058 178.703 176.600 0.075 0.000 0.988 104 E CA 0.557 57.057 56.400 0.167 0.000 0.804 104 E CB -0.226 29.690 29.700 0.360 0.000 0.745 104 E HN 0.183 nan 8.360 nan 0.000 0.458 105 L N 1.790 122.929 121.223 -0.141 0.000 2.017 105 L HA -0.166 4.221 4.340 0.079 0.000 0.208 105 L C 2.009 178.629 176.870 -0.416 0.000 1.073 105 L CA 1.881 56.314 54.840 -0.678 0.000 0.745 105 L CB -0.400 41.056 42.059 -1.006 0.000 0.894 105 L HN -0.081 nan 8.230 nan 0.000 0.432 106 K N -1.262 118.894 120.400 -0.406 0.000 2.009 106 K HA -0.262 4.105 4.320 0.079 0.000 0.210 106 K C 2.249 178.756 176.600 -0.155 0.000 1.049 106 K CA 1.645 57.731 56.287 -0.335 0.000 0.929 106 K CB -0.690 31.536 32.500 -0.457 0.000 0.714 106 K HN 0.522 nan 8.250 nan 0.000 0.440 107 H N 1.138 120.098 119.070 -0.183 0.000 2.460 107 H HA -0.149 4.462 4.556 0.091 0.000 0.297 107 H C 2.036 177.337 175.328 -0.046 0.000 1.103 107 H CA 1.433 57.423 56.048 -0.097 0.000 1.292 107 H CB 0.093 29.807 29.762 -0.079 0.000 1.376 107 H HN 0.141 nan 8.280 nan 0.000 0.531 108 L N 1.407 122.617 121.223 -0.021 0.000 2.095 108 L HA -0.029 4.358 4.340 0.079 0.000 0.204 108 L C 1.620 178.467 176.870 -0.038 0.000 1.080 108 L CA 1.152 55.981 54.840 -0.019 0.000 0.759 108 L CB -0.191 41.870 42.059 0.003 0.000 0.914 108 L HN 0.261 nan 8.230 nan 0.000 0.439 109 I N -3.534 117.021 120.570 -0.025 0.000 3.862 109 I HA 0.215 4.433 4.170 0.079 0.000 0.328 109 I C 1.384 177.617 176.117 0.192 0.000 1.474 109 I CA 0.306 61.666 61.300 0.101 0.000 1.215 109 I CB -0.687 37.403 38.000 0.150 0.000 1.183 109 I HN -0.028 nan 8.210 nan 0.000 0.413 110 T N -0.805 113.790 114.554 0.067 0.000 3.035 110 T HA 0.155 4.553 4.350 0.079 0.000 0.259 110 T C 0.721 175.544 174.700 0.206 0.000 1.078 110 T CA 0.860 63.020 62.100 0.100 0.000 1.132 110 T CB 0.069 68.901 68.868 -0.059 0.000 0.900 110 T HN 0.430 nan 8.240 nan 0.000 0.480 111 S N 0.789 116.508 115.700 0.033 0.000 2.737 111 S HA 0.636 5.154 4.470 0.079 0.000 0.269 111 S C -1.222 173.181 174.600 -0.328 0.000 1.150 111 S CA -0.647 57.482 58.200 -0.119 0.000 1.077 111 S CB 1.056 64.209 63.200 -0.079 0.000 1.075 111 S HN 0.080 nan 8.310 nan 0.000 0.476 112 V N 3.983 123.454 119.914 -0.738 0.000 3.074 112 V HA 0.517 4.684 4.120 0.079 0.000 0.314 112 V C 1.181 176.967 176.094 -0.513 0.000 1.117 112 V CA -0.607 61.293 62.300 -0.666 0.000 1.014 112 V CB 2.187 33.434 31.823 -0.960 0.000 1.057 112 V HN 0.870 nan 8.190 nan 0.000 0.438 113 T N 0.111 114.527 114.554 -0.229 0.000 2.739 113 T HA 0.036 4.433 4.350 0.079 0.000 0.249 113 T C 0.230 174.912 174.700 -0.030 0.000 1.050 113 T CA 1.541 63.592 62.100 -0.082 0.000 1.165 113 T CB -0.214 68.657 68.868 0.004 0.000 0.872 113 T HN 0.889 nan 8.240 nan 0.000 0.411 114 H N -0.702 118.322 119.070 -0.078 0.000 3.528 114 H HA -0.098 4.505 4.556 0.078 0.000 0.386 114 H C -1.469 173.874 175.328 0.025 0.000 1.242 114 H CA -0.034 55.994 56.048 -0.033 0.000 1.303 114 H CB -1.461 28.275 29.762 -0.044 0.000 1.488 114 H HN 0.308 nan 8.280 nan 0.000 0.432 115 F N 3.642 123.522 119.950 -0.117 0.000 2.653 115 F HA 0.399 4.972 4.527 0.076 0.000 0.327 115 F C -1.412 174.421 175.800 0.054 0.000 1.195 115 F CA -0.325 57.686 58.000 0.018 0.000 0.993 115 F CB 1.388 40.413 39.000 0.040 0.000 1.259 115 F HN 0.412 nan 8.300 nan 0.000 0.478 116 E N 6.298 126.293 120.200 -0.341 0.000 2.274 116 E HA 0.259 4.656 4.350 0.079 0.000 0.269 116 E C -1.357 175.120 176.600 -0.206 0.000 0.891 116 E CA -0.835 55.459 56.400 -0.176 0.000 0.784 116 E CB 1.590 31.201 29.700 -0.148 0.000 1.225 116 E HN 0.661 nan 8.360 nan 0.000 0.412 117 K N 1.896 122.251 120.400 -0.076 0.000 2.414 117 K HA 0.248 4.615 4.320 0.079 0.000 0.272 117 K C -0.973 175.593 176.600 -0.057 0.000 0.993 117 K CA -0.008 56.225 56.287 -0.089 0.000 0.964 117 K CB 0.868 33.333 32.500 -0.058 0.000 0.925 117 K HN 0.265 nan 8.250 nan 0.000 0.487 118 V N 3.697 123.569 119.914 -0.071 0.000 2.668 118 V HA 0.141 4.309 4.120 0.079 0.000 0.304 118 V C -0.577 175.438 176.094 -0.132 0.000 1.071 118 V CA -0.899 61.364 62.300 -0.061 0.000 0.894 118 V CB 1.736 33.481 31.823 -0.130 0.000 1.008 118 V HN 0.698 nan 8.190 nan 0.000 0.425 119 K N 4.288 124.571 120.400 -0.195 0.000 2.121 119 K HA 0.249 4.616 4.320 0.079 0.000 0.235 119 K C 1.308 177.643 176.600 -0.442 0.000 1.200 119 K CA -0.086 55.874 56.287 -0.543 0.000 1.115 119 K CB 0.009 32.237 32.500 -0.454 0.000 1.474 119 K HN 0.806 nan 8.250 nan 0.000 0.295 120 I N -0.120 120.134 120.570 -0.527 0.000 2.546 120 I HA -0.055 4.162 4.170 0.079 0.000 0.255 120 I C 0.143 176.018 176.117 -0.403 0.000 1.163 120 I CA 0.849 61.739 61.300 -0.682 0.000 1.457 120 I CB 0.125 37.502 38.000 -1.038 0.000 1.092 120 I HN 0.266 nan 8.210 nan 0.000 0.434 121 L N 2.512 123.538 121.223 -0.329 0.000 2.475 121 L HA 0.492 4.879 4.340 0.079 0.000 0.253 121 L C -2.578 174.157 176.870 -0.225 0.000 1.483 121 L CA -1.655 53.039 54.840 -0.242 0.000 0.869 121 L CB 1.042 43.014 42.059 -0.145 0.000 1.086 121 L HN -0.134 nan 8.230 nan 0.000 0.514 122 P HA -0.050 nan 4.420 nan 0.000 0.257 122 P C 0.842 178.088 177.300 -0.090 0.000 1.162 122 P CA 0.393 63.382 63.100 -0.184 0.000 0.762 122 P CB 0.542 32.148 31.700 -0.158 0.000 0.753 123 R N 4.390 124.896 120.500 0.011 0.000 2.190 123 R HA -0.301 4.086 4.340 0.079 0.000 0.255 123 R C 1.373 177.765 176.300 0.153 0.000 1.143 123 R CA 2.655 58.849 56.100 0.157 0.000 0.965 123 R CB -0.506 29.856 30.300 0.104 0.000 0.889 123 R HN 0.545 nan 8.270 nan 0.000 0.448 124 D N -0.536 119.892 120.400 0.046 0.000 2.263 124 D HA -0.182 4.505 4.640 0.079 0.000 0.208 124 D C 1.155 177.459 176.300 0.006 0.000 0.971 124 D CA 1.223 55.242 54.000 0.032 0.000 0.867 124 D CB -0.359 40.443 40.800 0.003 0.000 0.929 124 D HN 0.509 nan 8.370 nan 0.000 0.492 125 Q N -1.030 118.722 119.800 -0.080 0.000 2.360 125 Q HA 0.083 4.470 4.340 0.079 0.000 0.202 125 Q C -0.017 175.863 176.000 -0.200 0.000 0.915 125 Q CA -0.200 55.506 55.803 -0.162 0.000 0.943 125 Q CB -0.056 28.537 28.738 -0.242 0.000 1.064 125 Q HN 0.415 nan 8.270 nan 0.000 0.511 126 W N 2.082 123.372 121.300 -0.016 0.000 1.564 126 W HA 0.035 4.742 4.660 0.078 0.000 0.448 126 W C 1.413 177.954 176.519 0.036 0.000 0.601 126 W CA 0.256 57.612 57.345 0.018 0.000 2.326 126 W CB -0.161 29.292 29.460 -0.012 0.000 1.355 126 W HN 0.154 nan 8.180 nan 0.000 0.382 127 T N -2.660 111.982 114.554 0.146 0.000 2.929 127 T HA -0.235 4.162 4.350 0.079 0.000 0.271 127 T C 1.363 176.086 174.700 0.038 0.000 1.085 127 T CA 1.062 63.205 62.100 0.071 0.000 1.125 127 T CB 0.140 69.017 68.868 0.015 0.000 0.874 127 T HN 0.116 nan 8.240 nan 0.000 0.494 128 Q N 0.977 120.795 119.800 0.030 0.000 2.201 128 Q HA 0.317 4.704 4.340 0.079 0.000 0.236 128 Q C -0.819 174.873 176.000 -0.513 0.000 0.857 128 Q CA 0.061 55.751 55.803 -0.188 0.000 1.025 128 Q CB 0.164 28.769 28.738 -0.223 0.000 1.124 128 Q HN 0.771 nan 8.270 nan 0.000 0.473 129 H N -1.576 117.468 119.070 -0.044 0.000 3.012 129 H HA 0.358 4.962 4.556 0.080 0.000 0.367 129 H C -0.531 174.756 175.328 -0.068 0.000 1.211 129 H CA -0.569 55.403 56.048 -0.128 0.000 1.139 129 H CB 1.317 30.933 29.762 -0.243 0.000 1.838 129 H HN -0.167 nan 8.280 nan 0.000 0.550 130 T N 0.818 115.395 114.554 0.039 0.000 2.907 130 T HA 0.167 4.564 4.350 0.079 0.000 0.298 130 T C 0.729 175.416 174.700 -0.022 0.000 1.017 130 T CA -0.081 62.021 62.100 0.003 0.000 1.118 130 T CB 0.906 69.762 68.868 -0.021 0.000 0.948 130 T HN 0.687 nan 8.240 nan 0.000 0.531 131 T N 0.589 115.130 114.554 -0.021 0.000 3.016 131 T HA 0.093 4.491 4.350 0.079 0.000 0.271 131 T C 1.819 176.495 174.700 -0.040 0.000 0.968 131 T CA 0.091 62.172 62.100 -0.032 0.000 0.891 131 T CB 0.166 69.060 68.868 0.044 0.000 1.149 131 T HN 0.799 nan 8.240 nan 0.000 0.524 132 T N -0.690 113.836 114.554 -0.046 0.000 3.163 132 T HA 0.345 4.743 4.350 0.079 0.000 0.252 132 T C 1.186 175.830 174.700 -0.093 0.000 1.056 132 T CA -0.172 61.904 62.100 -0.041 0.000 0.947 132 T CB -0.029 68.828 68.868 -0.020 0.000 1.016 132 T HN 0.248 nan 8.240 nan 0.000 0.554 133 G N 0.203 108.903 108.800 -0.166 0.000 2.265 133 G HA2 0.459 4.466 3.960 0.079 0.000 0.240 133 G HA3 0.459 4.466 3.960 0.079 0.000 0.240 133 G C 0.232 174.932 174.900 -0.333 0.000 1.270 133 G CA -0.026 44.919 45.100 -0.258 0.000 0.901 133 G HN 0.694 nan 8.290 nan 0.000 0.507 134 G N -0.482 108.179 108.800 -0.231 0.000 2.866 134 G HA2 0.699 4.706 3.960 0.079 0.000 0.289 134 G HA3 0.699 4.706 3.960 0.079 0.000 0.289 134 G C -1.077 173.792 174.900 -0.052 0.000 1.396 134 G CA 0.072 45.093 45.100 -0.130 0.000 0.848 134 G HN 1.147 nan 8.290 nan 0.000 0.515 135 S N -1.772 113.979 115.700 0.085 0.000 2.564 135 S HA 0.435 4.953 4.470 0.079 0.000 0.274 135 S C 0.726 175.386 174.600 0.101 0.000 1.124 135 S CA -0.548 57.737 58.200 0.142 0.000 0.869 135 S CB 2.108 65.525 63.200 0.361 0.000 1.105 135 S HN 0.688 nan 8.310 nan 0.000 0.472 136 R N 1.979 122.522 120.500 0.072 0.000 2.276 136 R HA 0.183 4.571 4.340 0.079 0.000 0.203 136 R C 1.761 178.076 176.300 0.024 0.000 1.017 136 R CA 1.294 57.416 56.100 0.036 0.000 1.010 136 R CB -0.433 29.881 30.300 0.022 0.000 0.900 136 R HN 0.690 nan 8.270 nan 0.000 0.469 137 A N -0.676 122.163 122.820 0.033 0.000 2.067 137 A HA -0.045 4.322 4.320 0.079 0.000 0.217 137 A C 1.339 178.918 177.584 -0.009 0.000 1.156 137 A CA 0.677 52.710 52.037 -0.007 0.000 0.683 137 A CB -0.006 18.953 19.000 -0.069 0.000 0.808 137 A HN 0.443 nan 8.150 nan 0.000 0.455 138 c N 0.674 119.278 118.600 0.006 0.000 2.548 138 c HA 0.637 5.254 4.570 0.079 0.000 0.297 138 c C 1.267 175.348 174.090 -0.015 0.000 1.422 138 c CA -0.922 55.375 56.329 -0.053 0.000 1.785 138 c CB -1.903 40.524 42.510 -0.139 0.000 2.593 138 c HN 0.634 nan 8.230 nan 0.000 0.545 139 A N 0.823 123.644 122.820 0.001 0.000 2.531 139 A HA 0.447 4.815 4.320 0.079 0.000 0.236 139 A C -0.151 177.436 177.584 0.004 0.000 1.062 139 A CA 0.705 52.747 52.037 0.008 0.000 0.760 139 A CB 0.238 19.243 19.000 0.007 0.000 0.995 139 A HN 0.419 nan 8.150 nan 0.000 0.501 140 V N 3.821 123.741 119.914 0.010 0.000 2.447 140 V HA 0.500 4.667 4.120 0.079 0.000 0.292 140 V C 0.236 176.337 176.094 0.011 0.000 1.021 140 V CA -0.076 62.230 62.300 0.010 0.000 0.850 140 V CB 0.884 32.716 31.823 0.015 0.000 1.005 140 V HN 1.021 nan 8.190 nan 0.000 0.426 141 L N 2.469 123.697 121.223 0.008 0.000 1.795 141 L HA -0.072 4.315 4.340 0.079 0.000 0.499 141 L C 0.169 177.043 176.870 0.006 0.000 0.735 141 L CA 1.735 56.579 54.840 0.007 0.000 2.965 141 L CB -1.026 41.038 42.059 0.009 0.000 0.866 141 L HN 1.031 nan 8.230 nan 0.000 0.699 142 D N -0.107 120.296 120.400 0.005 0.000 2.278 142 D HA 0.644 5.331 4.640 0.079 0.000 0.245 142 D C -0.187 176.118 176.300 0.008 0.000 1.052 142 D CA -0.360 53.644 54.000 0.006 0.000 0.834 142 D CB 1.261 42.063 40.800 0.005 0.000 1.194 142 D HN 0.297 nan 8.370 nan 0.000 0.481 143 N N 1.114 119.820 118.700 0.011 0.000 2.455 143 N HA 0.472 5.259 4.740 0.079 0.000 0.278 143 N C -2.786 172.734 175.510 0.017 0.000 1.291 143 N CA -2.083 50.974 53.050 0.012 0.000 0.780 143 N CB 1.772 40.266 38.487 0.012 0.000 1.520 143 N HN 0.242 nan 8.380 nan 0.000 0.486 144 P HA 0.036 nan 4.420 nan 0.000 0.261 144 P C -0.788 176.534 177.300 0.037 0.000 1.183 144 P CA 0.509 63.624 63.100 0.026 0.000 0.761 144 P CB 0.722 32.429 31.700 0.012 0.000 0.785 145 S N 2.873 118.608 115.700 0.059 0.000 2.971 145 S HA 0.847 5.364 4.470 0.079 0.000 0.320 145 S C -1.569 173.142 174.600 0.184 0.000 1.111 145 S CA -0.391 57.861 58.200 0.086 0.000 0.870 145 S CB 0.532 63.763 63.200 0.052 0.000 1.331 145 S HN 0.239 nan 8.310 nan 0.000 0.635 146 F N -0.093 119.813 119.950 -0.073 0.000 2.807 146 F HA 0.534 5.108 4.527 0.079 0.000 0.316 146 F C -1.820 173.919 175.800 -0.101 0.000 1.162 146 F CA -1.552 56.372 58.000 -0.127 0.000 0.910 146 F CB 0.492 39.470 39.000 -0.037 0.000 1.314 146 F HN 0.546 nan 8.300 nan 0.000 0.454 147 F N 4.327 123.814 119.950 -0.773 0.000 2.612 147 F HA 0.166 4.743 4.527 0.082 0.000 0.389 147 F C 1.722 177.424 175.800 -0.163 0.000 1.055 147 F CA 0.330 58.036 58.000 -0.489 0.000 1.232 147 F CB 0.304 38.898 39.000 -0.678 0.000 1.044 147 F HN 0.313 nan 8.300 nan 0.000 0.560 148 R N 1.622 122.195 120.500 0.122 0.000 2.193 148 R HA -0.040 4.348 4.340 0.079 0.000 0.213 148 R C 0.625 177.032 176.300 0.179 0.000 1.055 148 R CA 0.726 56.910 56.100 0.139 0.000 0.995 148 R CB -0.189 30.167 30.300 0.092 0.000 0.893 148 R HN 0.493 nan 8.270 nan 0.000 0.459 149 N N 0.131 118.924 118.700 0.156 0.000 2.322 149 N HA 0.106 4.894 4.740 0.079 0.000 0.194 149 N C -0.055 175.583 175.510 0.213 0.000 1.126 149 N CA 0.605 53.782 53.050 0.213 0.000 0.845 149 N CB 0.422 39.000 38.487 0.151 0.000 0.976 149 N HN 0.113 nan 8.380 nan 0.000 0.475 150 M N -0.133 119.594 119.600 0.211 0.000 2.619 150 M HA 0.464 4.991 4.480 0.079 0.000 0.297 150 M C -0.180 176.333 176.300 0.354 0.000 1.229 150 M CA -0.867 54.581 55.300 0.246 0.000 0.860 150 M CB 2.031 34.766 32.600 0.226 0.000 1.741 150 M HN -0.400 nan 8.290 nan 0.000 0.462 154 T N -1.636 112.977 114.554 0.098 0.000 2.887 154 T HA 0.701 5.098 4.350 0.079 0.000 0.292 154 T C -0.564 174.270 174.700 0.225 0.000 1.087 154 T CA -1.177 61.018 62.100 0.160 0.000 1.009 154 T CB 2.102 70.914 68.868 -0.094 0.000 1.203 154 T HN 0.591 nan 8.240 nan 0.000 0.518 155 K N 0.805 121.352 120.400 0.245 0.000 2.436 155 K HA 0.176 4.544 4.320 0.079 0.000 0.275 155 K C -0.230 176.391 176.600 0.035 0.000 0.999 155 K CA -0.598 55.807 56.287 0.197 0.000 0.980 155 K CB 0.618 33.218 32.500 0.167 0.000 0.919 155 K HN 0.658 nan 8.250 nan 0.000 0.484 156 K N 2.631 123.010 120.400 -0.034 0.000 2.250 156 K HA 0.095 4.463 4.320 0.079 0.000 0.280 156 K C 0.553 177.129 176.600 -0.040 0.000 1.098 156 K CA 0.586 56.840 56.287 -0.055 0.000 0.916 156 K CB 0.001 32.437 32.500 -0.108 0.000 1.209 156 K HN 0.950 nan 8.250 nan 0.000 0.461 157 G N 2.843 111.627 108.800 -0.026 0.000 4.026 157 G HA2 -0.394 3.614 3.960 0.079 0.000 0.309 157 G HA3 -0.394 3.614 3.960 0.079 0.000 0.309 157 G C 0.401 175.294 174.900 -0.011 0.000 1.411 157 G CA 0.684 45.772 45.100 -0.020 0.000 1.037 157 G HN 0.886 nan 8.290 nan 0.000 0.687 158 S N 0.146 115.842 115.700 -0.007 0.000 2.993 158 S HA 0.430 4.947 4.470 0.079 0.000 0.257 158 S C -0.164 174.449 174.600 0.022 0.000 0.997 158 S CA 0.444 58.648 58.200 0.007 0.000 1.191 158 S CB 0.385 63.587 63.200 0.003 0.000 1.143 158 S HN 0.760 nan 8.310 nan 0.000 0.655 159 N N 1.493 120.202 118.700 0.015 0.000 2.346 159 N HA 0.297 5.084 4.740 0.079 0.000 0.289 159 N C -2.086 173.447 175.510 0.039 0.000 1.027 159 N CA -0.326 52.739 53.050 0.024 0.000 0.864 159 N CB 1.524 39.998 38.487 -0.022 0.000 1.370 159 N HN 0.356 nan 8.380 nan 0.000 0.481 160 Y N 2.757 123.056 120.300 -0.002 0.000 2.944 160 Y HA 0.364 4.961 4.550 0.079 0.000 0.335 160 Y C -2.292 173.643 175.900 0.058 0.000 1.075 160 Y CA -1.888 56.242 58.100 0.050 0.000 1.240 160 Y CB 0.714 39.253 38.460 0.133 0.000 1.167 160 Y HN 0.390 nan 8.280 nan 0.000 0.555 161 P HA -0.003 nan 4.420 nan 0.000 0.269 161 P C 0.074 177.493 177.300 0.198 0.000 1.215 161 P CA -0.104 63.004 63.100 0.012 0.000 0.780 161 P CB 0.941 32.558 31.700 -0.138 0.000 0.898 162 I N 1.217 121.904 120.570 0.194 0.000 2.821 162 I HA 0.051 4.268 4.170 0.079 0.000 0.294 162 I C 0.004 176.264 176.117 0.238 0.000 1.210 162 I CA 0.065 61.491 61.300 0.210 0.000 1.430 162 I CB 0.185 38.275 38.000 0.150 0.000 1.356 162 I HN 0.320 nan 8.210 nan 0.000 0.563 163 A N 8.547 131.499 122.820 0.221 0.000 2.279 163 A HA 0.445 4.812 4.320 0.079 0.000 0.306 163 A C -0.346 177.407 177.584 0.281 0.000 1.300 163 A CA -0.535 51.654 52.037 0.254 0.000 0.925 163 A CB 0.217 19.203 19.000 -0.024 0.000 1.152 163 A HN 0.768 nan 8.150 nan 0.000 0.544 164 K N 3.021 123.571 120.400 0.250 0.000 2.559 164 K HA 0.460 4.827 4.320 0.079 0.000 0.249 164 K C -0.760 175.889 176.600 0.083 0.000 0.958 164 K CA -0.253 56.135 56.287 0.169 0.000 0.901 164 K CB 1.865 34.434 32.500 0.115 0.000 1.124 164 K HN 0.802 nan 8.250 nan 0.000 0.437 165 R N 0.851 121.410 120.500 0.099 0.000 2.808 165 R HA 0.548 4.935 4.340 0.079 0.000 0.272 165 R C -0.897 175.466 176.300 0.104 0.000 0.995 165 R CA -0.711 55.371 56.100 -0.030 0.000 0.917 165 R CB 2.456 32.544 30.300 -0.353 0.000 1.217 165 R HN 0.470 nan 8.270 nan 0.000 0.471 166 S N 0.244 115.983 115.700 0.064 0.000 2.697 166 S HA 0.581 5.099 4.470 0.079 0.000 0.289 166 S C -1.976 172.725 174.600 0.169 0.000 1.149 166 S CA -0.720 57.544 58.200 0.108 0.000 0.850 166 S CB 1.896 65.118 63.200 0.037 0.000 1.151 166 S HN 0.564 nan 8.310 nan 0.000 0.491 167 Y N 1.729 122.038 120.300 0.015 0.000 2.390 167 Y HA 0.469 5.065 4.550 0.078 0.000 0.324 167 Y C -1.459 174.443 175.900 0.002 0.000 1.151 167 Y CA -0.690 57.413 58.100 0.006 0.000 1.053 167 Y CB 1.075 39.550 38.460 0.025 0.000 1.277 167 Y HN 0.673 nan 8.280 nan 0.000 0.432 168 N N 4.495 122.760 118.700 -0.726 0.000 2.434 168 N HA 0.132 4.919 4.740 0.079 0.000 0.272 168 N C -1.000 173.839 175.510 -1.118 0.000 1.040 168 N CA -0.162 52.519 53.050 -0.614 0.000 0.956 168 N CB 0.897 39.227 38.487 -0.261 0.000 1.108 168 N HN 0.780 nan 8.380 nan 0.000 0.481 169 N N 2.232 120.533 118.700 -0.665 0.000 2.421 169 N HA -0.004 4.783 4.740 0.079 0.000 0.260 169 N C 0.081 175.302 175.510 -0.483 0.000 1.173 169 N CA 0.109 52.878 53.050 -0.469 0.000 0.960 169 N CB -0.062 38.311 38.487 -0.190 0.000 1.273 169 N HN 0.572 nan 8.380 nan 0.000 0.497 170 T N -1.238 113.091 114.554 -0.376 0.000 3.176 170 T HA 0.042 4.440 4.350 0.079 0.000 0.263 170 T C 1.353 175.888 174.700 -0.276 0.000 1.021 170 T CA 0.002 61.888 62.100 -0.357 0.000 0.905 170 T CB -0.380 68.478 68.868 -0.016 0.000 1.057 170 T HN 0.294 nan 8.240 nan 0.000 0.558 171 S N 0.700 116.265 115.700 -0.226 0.000 2.527 171 S HA 0.369 4.887 4.470 0.079 0.000 0.222 171 S C 2.033 176.548 174.600 -0.140 0.000 0.985 171 S CA 0.411 58.551 58.200 -0.100 0.000 0.921 171 S CB -0.750 62.439 63.200 -0.019 0.000 0.772 171 S HN 1.295 nan 8.310 nan 0.000 0.529 172 G N -0.134 108.472 108.800 -0.322 0.000 2.136 172 G HA2 -0.185 3.822 3.960 0.079 0.000 0.242 172 G HA3 -0.185 3.822 3.960 0.079 0.000 0.242 172 G C -0.195 174.596 174.900 -0.181 0.000 0.989 172 G CA 0.378 45.333 45.100 -0.242 0.000 0.682 172 G HN 0.836 nan 8.290 nan 0.000 0.522 173 E N -0.664 119.423 120.200 -0.189 0.000 2.407 173 E HA 0.492 4.889 4.350 0.079 0.000 0.279 173 E C -0.086 176.459 176.600 -0.093 0.000 1.012 173 E CA -0.632 55.691 56.400 -0.128 0.000 0.800 173 E CB 0.484 30.129 29.700 -0.091 0.000 1.276 173 E HN 0.265 nan 8.360 nan 0.000 0.452 174 Q N 1.695 121.463 119.800 -0.053 0.000 2.304 174 Q HA 0.054 4.441 4.340 0.079 0.000 0.315 174 Q C -0.382 175.646 176.000 0.046 0.000 1.075 174 Q CA 0.867 56.675 55.803 0.008 0.000 0.988 174 Q CB 0.402 29.163 28.738 0.039 0.000 1.146 174 Q HN 0.481 nan 8.270 nan 0.000 0.383 175 M N 4.005 123.656 119.600 0.085 0.000 2.243 175 M HA 0.298 4.825 4.480 0.079 0.000 0.324 175 M C -1.411 175.011 176.300 0.204 0.000 1.031 175 M CA -1.052 54.319 55.300 0.119 0.000 0.949 175 M CB 0.913 33.584 32.600 0.118 0.000 1.615 175 M HN 0.548 nan 8.290 nan 0.000 0.430 176 L N 7.181 128.553 121.223 0.250 0.000 2.319 176 L HA 0.545 4.932 4.340 0.079 0.000 0.280 176 L C -1.523 175.586 176.870 0.399 0.000 1.099 176 L CA 0.483 55.540 54.840 0.363 0.000 0.828 176 L CB 0.318 42.584 42.059 0.345 0.000 1.150 176 L HN 0.663 nan 8.230 nan 0.000 0.442 177 I N 6.525 127.368 120.570 0.456 0.000 2.499 177 I HA 0.408 4.625 4.170 0.079 0.000 0.288 177 I C -0.615 175.860 176.117 0.598 0.000 1.048 177 I CA -0.455 61.118 61.300 0.456 0.000 1.062 177 I CB 1.768 40.021 38.000 0.422 0.000 1.238 177 I HN 0.519 nan 8.210 nan 0.000 0.426 178 I N 5.253 126.131 120.570 0.513 0.000 2.493 178 I HA 0.520 4.737 4.170 0.079 0.000 0.298 178 I C -0.975 175.444 176.117 0.502 0.000 0.998 178 I CA -0.548 61.008 61.300 0.426 0.000 1.137 178 I CB 1.637 39.806 38.000 0.283 0.000 1.310 178 I HN 0.678 nan 8.210 nan 0.000 0.445 179 W N 3.989 125.455 121.300 0.277 0.000 3.075 179 W HA 0.871 5.582 4.660 0.084 0.000 0.334 179 W C -1.021 175.633 176.519 0.226 0.000 1.243 179 W CA -0.879 56.617 57.345 0.252 0.000 1.170 179 W CB 0.909 30.568 29.460 0.332 0.000 1.452 179 W HN 0.599 nan 8.180 nan 0.000 0.572 180 G N 1.070 110.000 108.800 0.216 0.000 2.680 180 G HA2 0.714 4.721 3.960 0.079 0.000 0.290 180 G HA3 0.714 4.721 3.960 0.079 0.000 0.290 180 G C -2.308 172.505 174.900 -0.145 0.000 1.355 180 G CA -1.178 43.742 45.100 -0.300 0.000 0.903 180 G HN 1.035 nan 8.290 nan 0.000 0.474 181 I N -0.224 120.143 120.570 -0.338 0.000 2.582 181 I HA 0.493 4.710 4.170 0.079 0.000 0.292 181 I C -1.216 174.636 176.117 -0.442 0.000 1.066 181 I CA -1.049 60.071 61.300 -0.300 0.000 1.053 181 I CB 2.251 40.100 38.000 -0.252 0.000 1.241 181 I HN 0.653 nan 8.210 nan 0.000 0.421 182 H N 6.445 125.253 119.070 -0.438 0.000 2.620 182 H HA 0.392 4.995 4.556 0.079 0.000 0.313 182 H C -1.017 174.092 175.328 -0.365 0.000 1.075 182 H CA -0.039 55.808 56.048 -0.335 0.000 1.397 182 H CB 0.536 30.213 29.762 -0.142 0.000 1.446 182 H HN 0.405 nan 8.280 nan 0.000 0.493 183 H N 7.290 126.070 119.070 -0.483 0.000 2.685 183 H HA 0.214 4.816 4.556 0.077 0.000 0.286 183 H C -2.289 172.716 175.328 -0.537 0.000 1.102 183 H CA -2.182 53.636 56.048 -0.383 0.000 1.254 183 H CB 0.591 30.251 29.762 -0.171 0.000 1.397 183 H HN 0.617 nan 8.280 nan 0.000 0.473 184 P HA 0.008 nan 4.420 nan 0.000 0.273 184 P C 0.912 178.211 177.300 -0.002 0.000 1.250 184 P CA -0.343 62.682 63.100 -0.125 0.000 0.793 184 P CB 1.210 32.952 31.700 0.070 0.000 1.011 185 N N 0.093 118.830 118.700 0.062 0.000 2.207 185 N HA -0.035 4.752 4.740 0.079 0.000 0.182 185 N C 0.219 175.752 175.510 0.038 0.000 1.020 185 N CA 1.273 54.355 53.050 0.053 0.000 0.858 185 N CB -0.430 38.097 38.487 0.067 0.000 0.991 185 N HN 0.624 nan 8.380 nan 0.000 0.427 186 D N -2.178 118.248 120.400 0.044 0.000 2.677 186 D HA 0.241 4.929 4.640 0.079 0.000 0.298 186 D C -0.249 176.073 176.300 0.037 0.000 1.250 186 D CA -0.606 53.413 54.000 0.033 0.000 0.888 186 D CB 0.349 41.165 40.800 0.027 0.000 1.397 186 D HN -0.370 nan 8.370 nan 0.000 0.461 187 D N -0.510 119.907 120.400 0.029 0.000 2.144 187 D HA 0.014 4.701 4.640 0.079 0.000 0.200 187 D C 2.009 178.325 176.300 0.028 0.000 0.978 187 D CA 2.050 56.068 54.000 0.029 0.000 0.833 187 D CB -0.418 40.395 40.800 0.022 0.000 0.961 187 D HN 0.482 nan 8.370 nan 0.000 0.470 188 A N 0.582 123.414 122.820 0.021 0.000 1.933 188 A HA -0.211 4.156 4.320 0.079 0.000 0.218 188 A C 2.092 179.681 177.584 0.009 0.000 1.175 188 A CA 1.747 53.792 52.037 0.013 0.000 0.628 188 A CB -0.566 18.440 19.000 0.010 0.000 0.814 188 A HN 0.288 nan 8.150 nan 0.000 0.444 189 E N -0.613 119.600 120.200 0.021 0.000 2.072 189 E HA -0.278 4.120 4.350 0.079 0.000 0.191 189 E C 2.135 178.742 176.600 0.013 0.000 0.985 189 E CA 1.396 57.807 56.400 0.019 0.000 0.801 189 E CB -0.167 29.568 29.700 0.058 0.000 0.750 189 E HN 0.616 nan 8.360 nan 0.000 0.452 190 Q N 1.099 120.941 119.800 0.069 0.000 2.045 190 Q HA -0.193 4.195 4.340 0.079 0.000 0.206 190 Q C 2.053 178.095 176.000 0.070 0.000 0.991 190 Q CA 2.204 58.090 55.803 0.138 0.000 0.851 190 Q CB -0.130 28.679 28.738 0.119 0.000 0.911 190 Q HN 0.207 nan 8.270 nan 0.000 0.418 191 R N -0.858 119.660 120.500 0.030 0.000 2.148 191 R HA -0.053 4.334 4.340 0.079 0.000 0.227 191 R C 2.344 178.628 176.300 -0.026 0.000 1.103 191 R CA 1.467 57.575 56.100 0.012 0.000 0.983 191 R CB -0.454 29.854 30.300 0.014 0.000 0.874 191 R HN 0.366 nan 8.270 nan 0.000 0.451 192 T N 0.220 114.740 114.554 -0.057 0.000 3.014 192 T HA 0.084 4.481 4.350 0.079 0.000 0.263 192 T C 1.714 176.315 174.700 -0.165 0.000 1.078 192 T CA 0.522 62.573 62.100 -0.083 0.000 1.135 192 T CB 0.178 69.007 68.868 -0.066 0.000 0.895 192 T HN 0.092 nan 8.240 nan 0.000 0.480 193 L N -1.047 119.989 121.223 -0.312 0.000 2.168 193 L HA 0.184 4.571 4.340 0.079 0.000 0.203 193 L C 1.416 177.881 176.870 -0.676 0.000 1.078 193 L CA 0.914 55.363 54.840 -0.652 0.000 0.780 193 L CB -0.032 41.328 42.059 -1.165 0.000 0.939 193 L HN 0.309 nan 8.230 nan 0.000 0.451 194 Y N -1.794 118.467 120.300 -0.064 0.000 2.527 194 Y HA 0.164 4.762 4.550 0.080 0.000 0.247 194 Y C 1.518 177.362 175.900 -0.093 0.000 1.138 194 Y CA -0.172 57.827 58.100 -0.168 0.000 1.228 194 Y CB 0.319 38.539 38.460 -0.399 0.000 1.252 194 Y HN 0.068 nan 8.280 nan 0.000 0.531 195 Q N 0.496 120.331 119.800 0.058 0.000 2.117 195 Q HA -0.278 4.110 4.340 0.079 0.000 0.177 195 Q C -0.531 175.496 176.000 0.046 0.000 2.920 195 Q CA 2.120 57.958 55.803 0.058 0.000 0.193 195 Q CB -1.471 27.327 28.738 0.100 0.000 0.212 195 Q HN 0.449 nan 8.270 nan 0.000 0.373 196 N N 0.704 119.427 118.700 0.038 0.000 2.453 196 N HA 0.336 5.123 4.740 0.079 0.000 0.253 196 N C -0.252 175.256 175.510 -0.003 0.000 1.252 196 N CA 0.644 53.700 53.050 0.009 0.000 0.917 196 N CB 1.107 39.582 38.487 -0.019 0.000 1.117 196 N HN 0.310 nan 8.380 nan 0.000 0.442 197 V N -0.529 119.386 119.914 0.003 0.000 3.113 197 V HA 0.686 4.853 4.120 0.079 0.000 0.316 197 V C 0.609 176.703 176.094 -0.000 0.000 1.125 197 V CA -0.042 62.260 62.300 0.004 0.000 1.026 197 V CB 1.302 33.135 31.823 0.017 0.000 1.080 197 V HN 0.948 nan 8.190 nan 0.000 0.444 198 G N 2.584 111.387 108.800 0.004 0.000 2.359 198 G HA2 -0.189 3.818 3.960 0.079 0.000 0.298 198 G HA3 -0.189 3.818 3.960 0.079 0.000 0.298 198 G C 0.080 174.994 174.900 0.024 0.000 1.030 198 G CA 0.679 45.791 45.100 0.020 0.000 1.149 198 G HN 1.507 nan 8.290 nan 0.000 0.512 199 T N -1.848 112.688 114.554 -0.030 0.000 2.884 199 T HA 0.848 5.245 4.350 0.079 0.000 0.277 199 T C -0.039 174.666 174.700 0.009 0.000 0.976 199 T CA -0.066 61.976 62.100 -0.097 0.000 0.956 199 T CB 2.106 70.806 68.868 -0.279 0.000 1.113 199 T HN 1.613 nan 8.240 nan 0.000 0.554 200 Y N -2.686 117.566 120.300 -0.080 0.000 2.655 200 Y HA 0.758 5.355 4.550 0.077 0.000 0.336 200 Y C -1.878 173.990 175.900 -0.054 0.000 1.154 200 Y CA -1.724 56.346 58.100 -0.052 0.000 1.055 200 Y CB 0.891 39.339 38.460 -0.020 0.000 1.295 200 Y HN 0.519 nan 8.280 nan 0.000 0.465 201 V N 2.462 122.491 119.914 0.190 0.000 2.525 201 V HA 0.663 4.830 4.120 0.079 0.000 0.299 201 V C -0.824 175.413 176.094 0.240 0.000 1.034 201 V CA -0.325 62.063 62.300 0.146 0.000 0.863 201 V CB 1.568 33.441 31.823 0.082 0.000 0.999 201 V HN 1.014 nan 8.190 nan 0.000 0.423 202 S N 4.085 119.923 115.700 0.231 0.000 2.513 202 S HA 0.923 5.441 4.470 0.079 0.000 0.299 202 S C -1.098 173.442 174.600 -0.100 0.000 1.087 202 S CA -0.726 57.527 58.200 0.088 0.000 1.012 202 S CB 2.165 65.419 63.200 0.091 0.000 1.044 202 S HN 0.479 nan 8.310 nan 0.000 0.485 203 V N 1.435 121.199 119.914 -0.250 0.000 2.686 203 V HA 0.846 5.013 4.120 0.079 0.000 0.306 203 V C 0.303 176.161 176.094 -0.393 0.000 1.065 203 V CA -0.238 61.723 62.300 -0.565 0.000 0.894 203 V CB 1.809 32.986 31.823 -1.076 0.000 1.004 203 V HN 1.278 nan 8.190 nan 0.000 0.424 204 G N 1.888 110.461 108.800 -0.379 0.000 2.638 204 G HA2 0.794 4.801 3.960 0.079 0.000 0.302 204 G HA3 0.794 4.801 3.960 0.079 0.000 0.302 204 G C -0.532 174.241 174.900 -0.213 0.000 1.365 204 G CA 0.101 45.063 45.100 -0.230 0.000 0.987 204 G HN 0.888 nan 8.290 nan 0.000 0.495 205 T N -2.418 112.053 114.554 -0.139 0.000 2.591 205 T HA 0.548 4.946 4.350 0.079 0.000 0.274 205 T C 1.665 176.333 174.700 -0.053 0.000 0.945 205 T CA 0.535 62.581 62.100 -0.090 0.000 1.087 205 T CB 1.019 69.847 68.868 -0.067 0.000 1.416 205 T HN 0.959 nan 8.240 nan 0.000 0.514 206 S N -0.422 115.261 115.700 -0.028 0.000 2.522 206 S HA 0.050 4.567 4.470 0.079 0.000 0.227 206 S C 1.529 176.124 174.600 -0.010 0.000 0.986 206 S CA 1.119 59.310 58.200 -0.015 0.000 0.929 206 S CB -1.017 62.183 63.200 0.000 0.000 0.769 206 S HN 1.080 nan 8.310 nan 0.000 0.529 207 T N -1.812 112.736 114.554 -0.011 0.000 2.992 207 T HA 0.386 4.783 4.350 0.079 0.000 0.255 207 T C 0.028 174.720 174.700 -0.012 0.000 0.938 207 T CA -0.420 61.677 62.100 -0.005 0.000 0.895 207 T CB -0.356 68.517 68.868 0.007 0.000 1.221 207 T HN 0.263 nan 8.240 nan 0.000 0.512 208 L N 2.998 124.208 121.223 -0.023 0.000 2.292 208 L HA 0.757 5.144 4.340 0.079 0.000 0.284 208 L C -0.992 175.850 176.870 -0.046 0.000 1.065 208 L CA -0.402 54.423 54.840 -0.024 0.000 0.806 208 L CB 1.119 43.166 42.059 -0.019 0.000 1.175 208 L HN 0.218 nan 8.230 nan 0.000 0.431 209 N N 4.325 123.009 118.700 -0.026 0.000 2.461 209 N HA 0.509 5.296 4.740 0.079 0.000 0.284 209 N C -1.685 173.820 175.510 -0.008 0.000 1.049 209 N CA -0.545 52.483 53.050 -0.035 0.000 0.889 209 N CB 1.017 39.486 38.487 -0.029 0.000 1.365 209 N HN 0.680 nan 8.380 nan 0.000 0.499 210 K N 2.414 122.805 120.400 -0.015 0.000 2.543 210 K HA 0.460 4.827 4.320 0.079 0.000 0.255 210 K C -1.647 174.975 176.600 0.035 0.000 0.934 210 K CA -0.693 55.620 56.287 0.043 0.000 0.810 210 K CB 1.566 34.157 32.500 0.153 0.000 1.315 210 K HN 0.551 nan 8.250 nan 0.000 0.433 211 R N 1.983 122.515 120.500 0.053 0.000 2.514 211 R HA 0.414 4.802 4.340 0.079 0.000 0.296 211 R C -1.525 174.833 176.300 0.096 0.000 1.012 211 R CA -0.325 55.814 56.100 0.064 0.000 0.897 211 R CB 1.865 32.160 30.300 -0.009 0.000 1.184 211 R HN 0.553 nan 8.270 nan 0.000 0.440 212 S N 4.164 119.947 115.700 0.138 0.000 2.501 212 S HA 0.561 5.079 4.470 0.079 0.000 0.301 212 S C -0.658 174.011 174.600 0.115 0.000 1.096 212 S CA -0.610 57.666 58.200 0.125 0.000 1.063 212 S CB 1.280 64.564 63.200 0.141 0.000 1.042 212 S HN 0.447 nan 8.310 nan 0.000 0.494 213 I N 3.361 123.991 120.570 0.099 0.000 2.441 213 I HA 0.409 4.626 4.170 0.079 0.000 0.295 213 I C -2.374 173.797 176.117 0.091 0.000 0.994 213 I CA -2.250 59.101 61.300 0.084 0.000 1.144 213 I CB 1.194 39.237 38.000 0.073 0.000 1.314 213 I HN 0.356 nan 8.210 nan 0.000 0.445 214 P HA 0.153 nan 4.420 nan 0.000 0.268 214 P C -1.123 176.276 177.300 0.165 0.000 1.204 214 P CA -0.265 62.872 63.100 0.062 0.000 0.768 214 P CB 0.348 32.006 31.700 -0.069 0.000 0.842 215 E N 2.383 122.806 120.200 0.372 0.000 2.102 215 E HA 0.307 4.704 4.350 0.079 0.000 0.263 215 E C -0.397 176.231 176.600 0.047 0.000 0.894 215 E CA -0.335 56.115 56.400 0.082 0.000 0.746 215 E CB 0.570 30.175 29.700 -0.158 0.000 1.129 215 E HN 0.387 nan 8.360 nan 0.000 0.416 216 I N 3.441 124.027 120.570 0.027 0.000 2.281 216 I HA 0.398 4.616 4.170 0.079 0.000 0.293 216 I C 0.168 176.287 176.117 0.004 0.000 1.085 216 I CA -0.087 61.223 61.300 0.018 0.000 1.257 216 I CB 0.543 38.557 38.000 0.024 0.000 1.430 216 I HN 0.467 nan 8.210 nan 0.000 0.489 217 A N 4.297 127.116 122.820 -0.002 0.000 2.552 217 A HA 0.831 5.199 4.320 0.079 0.000 0.288 217 A C -0.512 177.073 177.584 0.002 0.000 1.193 217 A CA -0.571 51.462 52.037 -0.007 0.000 0.713 217 A CB 1.523 20.508 19.000 -0.025 0.000 1.305 217 A HN 0.420 nan 8.150 nan 0.000 0.424 218 T N 1.407 115.961 114.554 0.001 0.000 2.749 218 T HA 0.636 5.034 4.350 0.079 0.000 0.287 218 T C -0.268 174.434 174.700 0.004 0.000 0.970 218 T CA -0.168 61.935 62.100 0.006 0.000 0.980 218 T CB 0.362 69.233 68.868 0.006 0.000 0.924 218 T HN 0.606 nan 8.240 nan 0.000 0.456 219 R N 2.424 122.929 120.500 0.008 0.000 2.774 219 R HA 0.583 4.970 4.340 0.079 0.000 0.272 219 R C -2.881 173.424 176.300 0.008 0.000 1.000 219 R CA -2.048 54.056 56.100 0.007 0.000 0.906 219 R CB 0.628 30.934 30.300 0.010 0.000 1.227 219 R HN 0.362 nan 8.270 nan 0.000 0.468 220 P HA 0.117 nan 4.420 nan 0.000 0.272 220 P C -1.009 176.291 177.300 -0.001 0.000 1.230 220 P CA -0.472 62.630 63.100 0.003 0.000 0.788 220 P CB 0.553 32.254 31.700 0.003 0.000 0.949 221 K N 0.395 120.792 120.400 -0.005 0.000 2.298 221 K HA 0.409 4.776 4.320 0.079 0.000 0.280 221 K C -0.818 175.768 176.600 -0.023 0.000 1.032 221 K CA -0.350 55.928 56.287 -0.016 0.000 0.958 221 K CB 0.537 33.029 32.500 -0.015 0.000 0.978 221 K HN 0.112 nan 8.250 nan 0.000 0.472 222 V N 4.248 124.136 119.914 -0.043 0.000 2.531 222 V HA 0.130 4.297 4.120 0.079 0.000 0.301 222 V C -0.351 175.699 176.094 -0.073 0.000 1.034 222 V CA -0.998 61.276 62.300 -0.042 0.000 0.865 222 V CB 1.527 33.333 31.823 -0.029 0.000 0.995 222 V HN 0.890 nan 8.190 nan 0.000 0.424 223 N N 3.825 122.494 118.700 -0.051 0.000 2.710 223 N HA -0.224 4.563 4.740 0.079 0.000 0.249 223 N C 1.170 176.639 175.510 -0.068 0.000 1.059 223 N CA 1.712 54.728 53.050 -0.056 0.000 0.720 223 N CB -1.046 37.402 38.487 -0.066 0.000 0.983 223 N HN 1.590 nan 8.380 nan 0.000 0.544 224 G N -1.921 106.847 108.800 -0.053 0.000 2.179 224 G HA2 -0.306 3.701 3.960 0.079 0.000 0.260 224 G HA3 -0.306 3.701 3.960 0.079 0.000 0.260 224 G C -0.343 174.527 174.900 -0.051 0.000 0.977 224 G CA 0.469 45.545 45.100 -0.041 0.000 0.641 224 G HN 0.433 nan 8.290 nan 0.000 0.533 225 Q N -0.581 119.161 119.800 -0.095 0.000 2.337 225 Q HA 0.596 4.983 4.340 0.079 0.000 0.270 225 Q C 1.026 176.987 176.000 -0.066 0.000 1.043 225 Q CA -0.054 55.685 55.803 -0.107 0.000 0.794 225 Q CB 1.535 30.093 28.738 -0.301 0.000 1.281 225 Q HN 0.385 nan 8.270 nan 0.000 0.446 226 G N 1.488 110.291 108.800 0.005 0.000 2.777 226 G HA2 0.089 4.096 3.960 0.079 0.000 0.211 226 G HA3 0.089 4.096 3.960 0.079 0.000 0.211 226 G C 0.629 175.570 174.900 0.069 0.000 1.149 226 G CA 0.405 45.521 45.100 0.028 0.000 0.785 226 G HN 0.546 nan 8.290 nan 0.000 0.536 227 G N -0.249 108.637 108.800 0.145 0.000 2.537 227 G HA2 0.548 4.555 3.960 0.079 0.000 0.273 227 G HA3 0.548 4.555 3.960 0.079 0.000 0.273 227 G C -0.444 174.657 174.900 0.335 0.000 1.189 227 G CA -0.571 44.688 45.100 0.265 0.000 0.881 227 G HN 0.105 nan 8.290 nan 0.000 0.535 228 R N -0.156 120.541 120.500 0.329 0.000 2.795 228 R HA 0.497 4.885 4.340 0.079 0.000 0.275 228 R C -0.700 175.824 176.300 0.373 0.000 0.981 228 R CA -0.784 55.546 56.100 0.384 0.000 0.917 228 R CB 2.106 32.548 30.300 0.237 0.000 1.202 228 R HN 0.506 nan 8.270 nan 0.000 0.469 229 M N 1.226 121.034 119.600 0.347 0.000 2.253 229 M HA 0.332 4.859 4.480 0.079 0.000 0.314 229 M C -0.365 175.815 176.300 -0.199 0.000 1.019 229 M CA -0.447 54.849 55.300 -0.008 0.000 0.932 229 M CB 2.608 35.196 32.600 -0.020 0.000 1.606 229 M HN 0.409 nan 8.290 nan 0.000 0.430 230 E N 3.376 123.345 120.200 -0.384 0.000 2.145 230 E HA 0.512 4.910 4.350 0.079 0.000 0.270 230 E C -1.775 174.438 176.600 -0.645 0.000 0.906 230 E CA -0.422 55.797 56.400 -0.300 0.000 0.761 230 E CB 1.215 30.912 29.700 -0.005 0.000 1.116 230 E HN 0.451 nan 8.360 nan 0.000 0.408 231 F N 1.703 121.427 119.950 -0.376 0.000 2.458 231 F HA 0.438 5.009 4.527 0.073 0.000 0.330 231 F C 0.359 175.656 175.800 -0.838 0.000 1.082 231 F CA -0.408 57.166 58.000 -0.710 0.000 0.995 231 F CB 2.115 40.495 39.000 -1.034 0.000 1.170 231 F HN 0.291 nan 8.300 nan 0.000 0.478 232 S N 1.588 116.801 115.700 -0.813 0.000 2.667 232 S HA 0.628 5.145 4.470 0.079 0.000 0.292 232 S C -1.612 172.544 174.600 -0.741 0.000 1.126 232 S CA -0.846 56.865 58.200 -0.815 0.000 0.881 232 S CB 2.372 64.940 63.200 -1.053 0.000 1.132 232 S HN 0.729 nan 8.310 nan 0.000 0.492 233 W N -0.199 120.819 121.300 -0.470 0.000 3.075 233 W HA 0.783 5.481 4.660 0.063 0.000 0.334 233 W C -1.457 175.179 176.519 0.193 0.000 1.243 233 W CA -0.682 56.643 57.345 -0.033 0.000 1.170 233 W CB 0.920 30.493 29.460 0.188 0.000 1.452 233 W HN 0.709 nan 8.180 nan 0.000 0.572 234 T N 1.115 115.988 114.554 0.531 0.000 2.853 234 T HA 0.518 4.915 4.350 0.079 0.000 0.311 234 T C -1.713 173.266 174.700 0.465 0.000 1.307 234 T CA -0.671 61.605 62.100 0.293 0.000 1.019 234 T CB 1.624 70.670 68.868 0.297 0.000 1.264 234 T HN 0.460 nan 8.240 nan 0.000 0.497 235 L N 3.693 125.117 121.223 0.335 0.000 2.265 235 L HA 0.510 4.897 4.340 0.079 0.000 0.289 235 L C -0.577 176.408 176.870 0.192 0.000 1.033 235 L CA -0.939 54.084 54.840 0.306 0.000 0.814 235 L CB 1.259 43.491 42.059 0.288 0.000 1.203 235 L HN 0.505 nan 8.230 nan 0.000 0.423 236 L N 4.252 125.583 121.223 0.180 0.000 2.278 236 L HA 0.288 4.676 4.340 0.079 0.000 0.287 236 L C 0.286 177.198 176.870 0.070 0.000 1.072 236 L CA 0.037 54.949 54.840 0.120 0.000 0.819 236 L CB 0.938 43.086 42.059 0.148 0.000 1.176 236 L HN 0.447 nan 8.230 nan 0.000 0.435 237 E N 1.847 122.072 120.200 0.043 0.000 2.409 237 E HA 0.200 4.598 4.350 0.079 0.000 0.257 237 E C -0.163 176.401 176.600 -0.059 0.000 1.150 237 E CA 0.131 56.537 56.400 0.011 0.000 0.942 237 E CB 0.646 30.365 29.700 0.032 0.000 0.979 237 E HN 0.729 nan 8.360 nan 0.000 0.447 238 T N 0.284 114.757 114.554 -0.135 0.000 2.946 238 T HA -0.015 4.382 4.350 0.079 0.000 0.311 238 T C 0.103 174.644 174.700 -0.265 0.000 1.063 238 T CA 0.501 62.351 62.100 -0.418 0.000 1.139 238 T CB -0.085 68.435 68.868 -0.580 0.000 0.994 238 T HN 0.792 nan 8.240 nan 0.000 0.547 239 W N -1.046 120.225 121.300 -0.047 0.000 2.323 239 W HA -0.211 4.497 4.660 0.080 0.000 0.261 239 W C 0.232 176.707 176.519 -0.073 0.000 1.029 239 W CA 0.582 57.886 57.345 -0.067 0.000 0.499 239 W CB -1.901 27.532 29.460 -0.046 0.000 2.045 239 W HN 0.820 nan 8.180 nan 0.000 1.374 240 D N 0.176 120.609 120.400 0.055 0.000 2.312 240 D HA 0.532 5.220 4.640 0.079 0.000 0.248 240 D C -0.145 176.131 176.300 -0.039 0.000 1.086 240 D CA -0.244 53.768 54.000 0.021 0.000 0.948 240 D CB 1.384 42.195 40.800 0.017 0.000 1.162 240 D HN -0.198 nan 8.370 nan 0.000 0.446 241 V N 2.763 122.655 119.914 -0.037 0.000 2.667 241 V HA 0.447 4.615 4.120 0.079 0.000 0.308 241 V C -0.005 176.057 176.094 -0.053 0.000 1.048 241 V CA -0.854 61.410 62.300 -0.059 0.000 0.928 241 V CB 1.745 33.537 31.823 -0.052 0.000 1.004 241 V HN 0.510 nan 8.190 nan 0.000 0.444 242 I N 3.764 124.309 120.570 -0.041 0.000 2.465 242 I HA 0.529 4.746 4.170 0.079 0.000 0.291 242 I C -0.889 175.127 176.117 -0.169 0.000 1.014 242 I CA -0.400 60.817 61.300 -0.138 0.000 1.093 242 I CB 1.462 39.384 38.000 -0.131 0.000 1.267 242 I HN 0.604 nan 8.210 nan 0.000 0.431 243 N N 7.389 125.915 118.700 -0.290 0.000 2.399 243 N HA 0.398 5.185 4.740 0.079 0.000 0.280 243 N C -1.492 173.816 175.510 -0.337 0.000 1.008 243 N CA -0.284 52.654 53.050 -0.186 0.000 0.894 243 N CB 1.800 40.228 38.487 -0.099 0.000 1.273 243 N HN 0.318 nan 8.380 nan 0.000 0.486 244 F N 0.788 120.722 119.950 -0.027 0.000 2.422 244 F HA 0.364 4.938 4.527 0.077 0.000 0.333 244 F C 0.797 176.624 175.800 0.046 0.000 1.095 244 F CA -0.562 57.423 58.000 -0.024 0.000 1.038 244 F CB 1.557 40.579 39.000 0.036 0.000 1.156 244 F HN 0.356 nan 8.300 nan 0.000 0.483 245 E N 1.542 121.880 120.200 0.230 0.000 2.304 245 E HA 0.545 4.943 4.350 0.079 0.000 0.277 245 E C -1.727 174.961 176.600 0.147 0.000 0.898 245 E CA -0.471 56.055 56.400 0.210 0.000 0.764 245 E CB 1.862 31.696 29.700 0.224 0.000 1.216 245 E HN 0.546 nan 8.360 nan 0.000 0.419 246 S N 1.710 117.422 115.700 0.020 0.000 2.537 246 S HA 0.345 4.862 4.470 0.079 0.000 0.270 246 S C -0.083 174.389 174.600 -0.214 0.000 1.142 246 S CA -0.019 58.050 58.200 -0.217 0.000 0.870 246 S CB 1.547 64.674 63.200 -0.122 0.000 1.112 246 S HN 0.606 nan 8.310 nan 0.000 0.466 247 T N 0.112 114.359 114.554 -0.511 0.000 3.054 247 T HA 0.619 5.016 4.350 0.079 0.000 0.255 247 T C 0.830 175.204 174.700 -0.544 0.000 1.035 247 T CA 0.287 62.210 62.100 -0.294 0.000 0.941 247 T CB -0.015 68.633 68.868 -0.367 0.000 1.026 247 T HN 1.546 nan 8.240 nan 0.000 0.533 248 G N 0.664 109.048 108.800 -0.693 0.000 2.337 248 G HA2 0.309 4.316 3.960 0.079 0.000 0.310 248 G HA3 0.309 4.316 3.960 0.079 0.000 0.310 248 G C -0.335 174.002 174.900 -0.939 0.000 1.534 248 G CA -0.336 44.077 45.100 -1.146 0.000 0.982 248 G HN 0.018 nan 8.290 nan 0.000 0.672 249 N N -2.295 115.557 118.700 -1.413 0.000 2.984 249 N HA -0.176 4.611 4.740 0.079 0.000 0.227 249 N C 0.541 175.793 175.510 -0.430 0.000 0.903 249 N CA 1.028 53.491 53.050 -0.978 0.000 0.995 249 N CB -0.662 37.426 38.487 -0.665 0.000 1.065 249 N HN 1.052 nan 8.380 nan 0.000 0.585 250 L N 2.909 123.929 121.223 -0.338 0.000 2.410 250 L HA 0.253 4.640 4.340 0.079 0.000 0.273 250 L C 0.120 176.899 176.870 -0.151 0.000 1.144 250 L CA 0.346 55.077 54.840 -0.182 0.000 0.863 250 L CB 0.334 42.281 42.059 -0.185 0.000 1.140 250 L HN 0.012 nan 8.230 nan 0.000 0.463 251 I N 6.519 127.057 120.570 -0.053 0.000 2.347 251 I HA 0.358 4.576 4.170 0.079 0.000 0.283 251 I C 0.469 176.629 176.117 0.072 0.000 1.058 251 I CA -0.313 61.011 61.300 0.040 0.000 1.202 251 I CB 0.312 38.392 38.000 0.132 0.000 1.386 251 I HN 0.759 nan 8.210 nan 0.000 0.475 252 A N 9.726 132.505 122.820 -0.069 0.000 2.316 252 A HA 0.789 5.156 4.320 0.079 0.000 0.284 252 A C -2.420 175.169 177.584 0.008 0.000 1.115 252 A CA -1.195 50.753 52.037 -0.148 0.000 0.812 252 A CB 0.261 19.091 19.000 -0.284 0.000 1.064 252 A HN 0.389 nan 8.150 nan 0.000 0.489 253 P HA 0.273 nan 4.420 nan 0.000 0.281 253 P C 0.007 177.314 177.300 0.011 0.000 1.249 253 P CA -0.165 62.968 63.100 0.055 0.000 0.810 253 P CB 1.329 33.079 31.700 0.083 0.000 1.008 254 E N 0.567 120.772 120.200 0.009 0.000 2.290 254 E HA 0.044 4.441 4.350 0.079 0.000 0.197 254 E C -0.418 175.922 176.600 -0.433 0.000 0.948 254 E CA 0.221 56.523 56.400 -0.162 0.000 0.895 254 E CB 0.209 29.834 29.700 -0.126 0.000 0.865 254 E HN 0.431 nan 8.360 nan 0.000 0.486 255 Y N -0.743 119.435 120.300 -0.202 0.000 2.468 255 Y HA 0.597 5.193 4.550 0.078 0.000 0.342 255 Y C 0.555 176.114 175.900 -0.569 0.000 1.021 255 Y CA -0.697 57.166 58.100 -0.396 0.000 1.079 255 Y CB 2.153 40.340 38.460 -0.454 0.000 1.226 255 Y HN -0.056 nan 8.280 nan 0.000 0.460 256 G N 1.029 109.538 108.800 -0.485 0.000 2.597 256 G HA2 0.681 4.688 3.960 0.079 0.000 0.317 256 G HA3 0.681 4.688 3.960 0.079 0.000 0.317 256 G C -1.940 172.474 174.900 -0.809 0.000 1.230 256 G CA -0.687 44.105 45.100 -0.513 0.000 0.996 256 G HN 0.363 nan 8.290 nan 0.000 0.490 257 F N -0.052 119.853 119.950 -0.074 0.000 2.507 257 F HA 0.413 4.987 4.527 0.078 0.000 0.328 257 F C 0.373 176.031 175.800 -0.238 0.000 1.136 257 F CA -0.881 56.959 58.000 -0.266 0.000 0.930 257 F CB 2.347 41.163 39.000 -0.307 0.000 1.166 257 F HN 0.090 nan 8.300 nan 0.000 0.436 258 K N 4.550 124.859 120.400 -0.152 0.000 2.349 258 K HA 0.411 4.779 4.320 0.079 0.000 0.288 258 K C -0.654 175.918 176.600 -0.046 0.000 1.058 258 K CA -0.102 56.149 56.287 -0.059 0.000 0.953 258 K CB 0.687 33.184 32.500 -0.006 0.000 0.997 258 K HN 0.419 nan 8.250 nan 0.000 0.477 259 I N 2.410 123.008 120.570 0.047 0.000 2.389 259 I HA 0.151 4.368 4.170 0.079 0.000 0.288 259 I C -0.318 175.822 176.117 0.038 0.000 0.999 259 I CA -0.489 60.873 61.300 0.103 0.000 1.129 259 I CB 1.617 39.701 38.000 0.140 0.000 1.288 259 I HN 0.447 nan 8.210 nan 0.000 0.444 260 S N 6.351 122.062 115.700 0.020 0.000 2.594 260 S HA 0.356 4.873 4.470 0.079 0.000 0.322 260 S C -0.108 174.452 174.600 -0.068 0.000 1.085 260 S CA -0.910 57.237 58.200 -0.088 0.000 1.116 260 S CB 0.888 63.942 63.200 -0.243 0.000 0.979 260 S HN 0.383 nan 8.310 nan 0.000 0.465 261 K N 2.512 122.879 120.400 -0.055 0.000 2.412 261 K HA 0.139 4.506 4.320 0.079 0.000 0.284 261 K C 1.214 177.759 176.600 -0.092 0.000 1.046 261 K CA -0.276 55.970 56.287 -0.068 0.000 0.999 261 K CB 0.906 33.385 32.500 -0.036 0.000 0.941 261 K HN 0.530 nan 8.250 nan 0.000 0.474 262 R N 2.263 122.687 120.500 -0.127 0.000 2.089 262 R HA -0.065 4.322 4.340 0.079 0.000 0.222 262 R C 1.004 177.231 176.300 -0.121 0.000 1.151 262 R CA 1.803 57.825 56.100 -0.130 0.000 0.908 262 R CB -0.014 30.188 30.300 -0.164 0.000 0.813 262 R HN 0.795 nan 8.270 nan 0.000 0.440 263 G N -1.216 107.499 108.800 -0.142 0.000 3.366 263 G HA2 0.292 4.300 3.960 0.079 0.000 0.179 263 G HA3 0.292 4.300 3.960 0.079 0.000 0.179 263 G C -1.290 173.546 174.900 -0.106 0.000 1.143 263 G CA -0.262 44.762 45.100 -0.127 0.000 0.810 263 G HN 0.299 nan 8.290 nan 0.000 0.697 264 S N -0.959 114.686 115.700 -0.093 0.000 2.614 264 S HA 0.718 5.235 4.470 0.079 0.000 0.288 264 S C -0.390 174.230 174.600 0.032 0.000 1.137 264 S CA -0.225 57.926 58.200 -0.082 0.000 0.992 264 S CB 1.616 64.776 63.200 -0.067 0.000 1.026 264 S HN 0.692 nan 8.310 nan 0.000 0.486 265 S N 2.785 118.504 115.700 0.032 0.000 3.728 265 S HA 1.009 5.526 4.470 0.079 0.000 0.253 265 S C 0.204 174.854 174.600 0.084 0.000 1.032 265 S CA 0.087 58.407 58.200 0.199 0.000 1.323 265 S CB 1.048 64.396 63.200 0.247 0.000 1.223 265 S HN 1.101 nan 8.310 nan 0.000 0.728 266 G N -0.038 108.819 108.800 0.096 0.000 2.682 266 G HA2 0.583 4.590 3.960 0.079 0.000 0.303 266 G HA3 0.583 4.590 3.960 0.079 0.000 0.303 266 G C -1.933 172.991 174.900 0.039 0.000 1.341 266 G CA -0.714 44.405 45.100 0.031 0.000 0.784 266 G HN 0.653 nan 8.290 nan 0.000 0.497 267 I N 0.825 121.388 120.570 -0.010 0.000 2.377 267 I HA 0.444 4.662 4.170 0.079 0.000 0.293 267 I C -0.033 176.073 176.117 -0.018 0.000 0.987 267 I CA -0.487 60.798 61.300 -0.024 0.000 1.185 267 I CB 1.969 39.920 38.000 -0.081 0.000 1.341 267 I HN 0.367 nan 8.210 nan 0.000 0.455 268 M N 6.817 126.425 119.600 0.015 0.000 2.180 268 M HA 0.376 4.903 4.480 0.079 0.000 0.350 268 M C -1.014 175.257 176.300 -0.049 0.000 1.125 268 M CA -0.506 54.782 55.300 -0.021 0.000 1.031 268 M CB 0.733 33.345 32.600 0.020 0.000 1.623 268 M HN 0.386 nan 8.290 nan 0.000 0.451 269 K N 3.797 124.156 120.400 -0.068 0.000 2.253 269 K HA 0.512 4.879 4.320 0.079 0.000 0.277 269 K C -0.663 175.891 176.600 -0.077 0.000 1.053 269 K CA -0.337 55.911 56.287 -0.063 0.000 0.892 269 K CB 1.542 34.018 32.500 -0.041 0.000 1.102 269 K HN 0.819 nan 8.250 nan 0.000 0.469 270 T N 0.561 115.072 114.554 -0.071 0.000 2.770 270 T HA 0.116 4.513 4.350 0.079 0.000 0.323 270 T C -0.628 174.035 174.700 -0.062 0.000 1.683 270 T CA -0.467 61.589 62.100 -0.073 0.000 1.024 270 T CB 1.213 70.027 68.868 -0.090 0.000 1.557 270 T HN 0.517 nan 8.240 nan 0.000 0.494 271 E N 0.847 121.015 120.200 -0.053 0.000 2.481 271 E HA 0.190 4.587 4.350 0.079 0.000 0.198 271 E C 0.121 176.692 176.600 -0.049 0.000 1.027 271 E CA 0.057 56.428 56.400 -0.048 0.000 0.900 271 E CB 0.530 30.209 29.700 -0.035 0.000 0.993 271 E HN 0.422 nan 8.360 nan 0.000 0.482 272 K N 1.204 121.573 120.400 -0.051 0.000 2.107 272 K HA 0.246 4.613 4.320 0.079 0.000 0.251 272 K C 0.538 177.105 176.600 -0.055 0.000 1.012 272 K CA -0.005 56.255 56.287 -0.045 0.000 0.920 272 K CB 0.958 33.435 32.500 -0.039 0.000 1.033 272 K HN -0.043 nan 8.250 nan 0.000 0.478 273 T N -1.607 112.917 114.554 -0.050 0.000 2.930 273 T HA 0.348 4.745 4.350 0.079 0.000 0.290 273 T C -0.326 174.342 174.700 -0.053 0.000 1.052 273 T CA -1.066 60.995 62.100 -0.065 0.000 1.017 273 T CB 1.001 69.829 68.868 -0.067 0.000 1.137 273 T HN 0.271 nan 8.240 nan 0.000 0.511 274 L N 1.127 122.309 121.223 -0.069 0.000 2.499 274 L HA 0.298 4.685 4.340 0.079 0.000 0.281 274 L C 0.933 177.782 176.870 -0.034 0.000 1.234 274 L CA 0.916 55.724 54.840 -0.054 0.000 0.839 274 L CB -0.190 41.821 42.059 -0.080 0.000 1.104 274 L HN 0.996 nan 8.230 nan 0.000 0.500 275 E N 1.092 121.281 120.200 -0.019 0.000 3.001 275 E HA 0.051 4.448 4.350 0.079 0.000 0.211 275 E C -0.559 176.037 176.600 -0.007 0.000 1.026 275 E CA 0.308 56.701 56.400 -0.012 0.000 1.614 275 E CB 0.327 30.024 29.700 -0.006 0.000 1.672 275 E HN 0.802 nan 8.360 nan 0.000 0.869 276 N N 1.648 120.349 118.700 0.001 0.000 2.889 276 N HA -0.221 4.567 4.740 0.079 0.000 0.286 276 N C -0.527 174.984 175.510 0.003 0.000 1.721 276 N CA 0.648 53.701 53.050 0.004 0.000 1.506 276 N CB -1.649 36.839 38.487 0.001 0.000 0.882 276 N HN 0.489 nan 8.380 nan 0.000 0.501 277 C N -0.390 118.912 119.300 0.005 0.000 0.168 277 C HA 0.140 4.647 4.460 0.079 0.000 0.017 277 C C 0.194 175.192 174.990 0.014 0.000 0.171 277 C CA 0.531 59.554 59.018 0.008 0.000 0.499 277 C CB -1.509 26.237 27.740 0.010 0.000 3.212 277 C HN 1.397 nan 8.230 nan 0.000 1.118 278 E N 0.770 120.978 120.200 0.014 0.000 2.390 278 E HA 0.848 5.245 4.350 0.079 0.000 0.277 278 E C -0.561 176.046 176.600 0.013 0.000 0.939 278 E CA 0.349 56.760 56.400 0.019 0.000 0.769 278 E CB 2.325 32.033 29.700 0.015 0.000 1.251 278 E HN 1.382 nan 8.360 nan 0.000 0.450 279 T N 1.604 116.168 114.554 0.017 0.000 2.802 279 T HA 0.398 4.796 4.350 0.079 0.000 0.311 279 T C -0.623 174.078 174.700 0.002 0.000 1.405 279 T CA -0.494 61.605 62.100 -0.002 0.000 1.016 279 T CB 1.003 69.859 68.868 -0.021 0.000 1.352 279 T HN 0.473 nan 8.240 nan 0.000 0.498 280 K N 0.316 120.707 120.400 -0.016 0.000 2.355 280 K HA 0.401 4.769 4.320 0.079 0.000 0.198 280 K C -0.139 176.431 176.600 -0.051 0.000 1.039 280 K CA -0.013 56.271 56.287 -0.006 0.000 1.075 280 K CB 0.652 33.147 32.500 -0.008 0.000 0.870 280 K HN 0.409 nan 8.250 nan 0.000 0.540 281 c N 1.432 119.974 118.600 -0.096 0.000 2.817 281 c HA 0.333 4.950 4.570 0.079 0.000 0.385 281 c C -1.733 172.242 174.090 -0.192 0.000 1.050 281 c CA -0.670 55.556 56.329 -0.172 0.000 1.245 281 c CB 0.709 43.111 42.510 -0.179 0.000 1.706 281 c HN 0.329 nan 8.230 nan 0.000 0.488 282 Q N 3.115 122.758 119.800 -0.262 0.000 2.309 282 Q HA 0.823 5.210 4.340 0.079 0.000 0.264 282 Q C -0.016 175.806 176.000 -0.296 0.000 1.008 282 Q CA 0.081 55.722 55.803 -0.269 0.000 0.853 282 Q CB 1.913 30.429 28.738 -0.370 0.000 1.314 282 Q HN 0.907 nan 8.270 nan 0.000 0.448 283 T N 0.015 114.411 114.554 -0.264 0.000 2.916 283 T HA 0.588 4.985 4.350 0.079 0.000 0.292 283 T C -2.133 172.365 174.700 -0.337 0.000 1.064 283 T CA -2.166 59.747 62.100 -0.310 0.000 1.011 283 T CB 1.419 70.124 68.868 -0.272 0.000 1.152 283 T HN 0.468 nan 8.240 nan 0.000 0.510 284 P HA 0.033 nan 4.420 nan 0.000 0.223 284 P C 1.172 178.288 177.300 -0.306 0.000 1.144 284 P CA 0.366 63.236 63.100 -0.383 0.000 0.783 284 P CB 0.027 31.404 31.700 -0.538 0.000 0.771 285 L N -2.316 118.684 121.223 -0.371 0.000 2.307 285 L HA 0.354 4.742 4.340 0.079 0.000 0.211 285 L C 1.355 177.948 176.870 -0.461 0.000 1.099 285 L CA 1.039 55.631 54.840 -0.414 0.000 0.816 285 L CB -0.962 40.754 42.059 -0.573 0.000 0.952 285 L HN 0.030 nan 8.230 nan 0.000 0.455 286 G N -2.318 106.274 108.800 -0.346 0.000 2.352 286 G HA2 0.439 4.446 3.960 0.079 0.000 0.302 286 G HA3 0.439 4.446 3.960 0.079 0.000 0.302 286 G C -1.448 173.398 174.900 -0.090 0.000 1.370 286 G CA -0.460 44.567 45.100 -0.121 0.000 0.918 286 G HN 0.221 nan 8.290 nan 0.000 0.610 287 A N -0.765 122.051 122.820 -0.006 0.000 2.287 287 A HA 0.851 5.219 4.320 0.079 0.000 0.273 287 A C -0.020 177.559 177.584 -0.009 0.000 1.091 287 A CA -0.348 51.667 52.037 -0.036 0.000 0.817 287 A CB 0.481 19.467 19.000 -0.022 0.000 1.069 287 A HN 1.000 nan 8.150 nan 0.000 0.492 288 I N 1.189 121.723 120.570 -0.060 0.000 2.466 288 I HA 0.243 4.460 4.170 0.079 0.000 0.289 288 I C -0.687 175.397 176.117 -0.055 0.000 1.026 288 I CA -0.516 60.748 61.300 -0.060 0.000 1.078 288 I CB 1.998 39.909 38.000 -0.148 0.000 1.249 288 I HN 0.662 nan 8.210 nan 0.000 0.429 289 N N 4.288 122.970 118.700 -0.030 0.000 2.518 289 N HA 0.511 5.298 4.740 0.079 0.000 0.254 289 N C -1.164 174.332 175.510 -0.023 0.000 0.979 289 N CA -0.009 53.024 53.050 -0.027 0.000 0.930 289 N CB 1.451 39.929 38.487 -0.016 0.000 1.152 289 N HN 0.626 nan 8.380 nan 0.000 0.505 290 T N 0.795 115.331 114.554 -0.031 0.000 2.840 290 T HA 0.372 4.769 4.350 0.079 0.000 0.317 290 T C 0.259 174.939 174.700 -0.035 0.000 1.401 290 T CA -0.376 61.709 62.100 -0.025 0.000 1.028 290 T CB 0.902 69.759 68.868 -0.018 0.000 1.317 290 T HN 0.386 nan 8.240 nan 0.000 0.495 291 T N 1.968 116.505 114.554 -0.030 0.000 3.015 291 T HA 0.345 4.742 4.350 0.079 0.000 0.250 291 T C 0.888 175.551 174.700 -0.062 0.000 1.057 291 T CA -0.020 62.056 62.100 -0.041 0.000 1.066 291 T CB -0.098 68.754 68.868 -0.027 0.000 0.959 291 T HN 0.404 nan 8.240 nan 0.000 0.488 292 L N 2.229 123.423 121.223 -0.048 0.000 2.461 292 L HA 0.173 4.560 4.340 0.079 0.000 0.272 292 L C -1.428 175.343 176.870 -0.164 0.000 1.197 292 L CA -1.603 53.199 54.840 -0.063 0.000 0.836 292 L CB 0.117 42.181 42.059 0.008 0.000 1.105 292 L HN -0.056 nan 8.230 nan 0.000 0.477 293 P HA 0.007 nan 4.420 nan 0.000 0.229 293 P C -0.562 176.169 177.300 -0.948 0.000 1.160 293 P CA 1.092 63.733 63.100 -0.764 0.000 0.777 293 P CB 0.239 31.230 31.700 -1.183 0.000 0.814 294 F N -0.956 118.980 119.950 -0.024 0.000 2.613 294 F HA 0.488 5.062 4.527 0.078 0.000 0.314 294 F C 0.618 176.463 175.800 0.075 0.000 1.075 294 F CA -1.073 56.911 58.000 -0.027 0.000 0.945 294 F CB 1.269 40.236 39.000 -0.055 0.000 1.310 294 F HN -0.119 nan 8.300 nan 0.000 0.467 295 H N 0.003 119.192 119.070 0.198 0.000 3.008 295 H HA 0.448 5.051 4.556 0.078 0.000 0.354 295 H C -1.592 173.844 175.328 0.180 0.000 1.252 295 H CA -0.983 55.161 56.048 0.161 0.000 1.117 295 H CB 2.078 31.923 29.762 0.139 0.000 1.857 295 H HN 0.593 nan 8.280 nan 0.000 0.547 296 N N 1.296 120.106 118.700 0.183 0.000 2.377 296 N HA 0.136 4.923 4.740 0.079 0.000 0.259 296 N C 0.054 175.804 175.510 0.400 0.000 1.332 296 N CA -0.339 52.793 53.050 0.137 0.000 0.877 296 N CB -0.196 38.294 38.487 0.005 0.000 1.299 296 N HN 0.590 nan 8.380 nan 0.000 0.501 297 I N -0.486 120.447 120.570 0.604 0.000 2.235 297 I HA 0.015 4.233 4.170 0.079 0.000 0.241 297 I C 0.399 176.712 176.117 0.326 0.000 1.085 297 I CA 0.945 62.491 61.300 0.410 0.000 1.378 297 I CB -0.070 38.124 38.000 0.322 0.000 1.076 297 I HN 0.282 nan 8.210 nan 0.000 0.415 298 H N -0.104 119.056 119.070 0.151 0.000 3.123 298 H HA 0.147 4.750 4.556 0.078 0.000 0.346 298 H C -2.303 172.718 175.328 -0.511 0.000 1.138 298 H CA -1.129 54.833 56.048 -0.143 0.000 1.273 298 H CB 2.419 32.108 29.762 -0.123 0.000 1.926 298 H HN -0.233 nan 8.280 nan 0.000 0.524 299 P HA -0.013 nan 4.420 nan 0.000 0.219 299 P C 0.536 177.726 177.300 -0.184 0.000 1.150 299 P CA 0.561 63.146 63.100 -0.857 0.000 0.814 299 P CB 0.882 32.225 31.700 -0.595 0.000 0.787 300 L N 1.632 122.960 121.223 0.175 0.000 2.387 300 L HA 0.193 4.580 4.340 0.079 0.000 0.267 300 L C 0.910 177.723 176.870 -0.096 0.000 1.197 300 L CA -0.311 54.558 54.840 0.049 0.000 1.070 300 L CB -0.448 41.662 42.059 0.085 0.000 1.349 300 L HN 0.046 nan 8.230 nan 0.000 0.422 301 T N -0.797 113.683 114.554 -0.124 0.000 2.938 301 T HA 0.797 5.194 4.350 0.079 0.000 0.285 301 T C -0.218 174.317 174.700 -0.275 0.000 1.028 301 T CA -0.764 61.211 62.100 -0.208 0.000 1.005 301 T CB 2.494 71.249 68.868 -0.188 0.000 1.157 301 T HN 0.194 nan 8.240 nan 0.000 0.550 302 I N 0.484 120.831 120.570 -0.372 0.000 2.610 302 I HA 0.621 4.838 4.170 0.079 0.000 0.289 302 I C 0.439 176.215 176.117 -0.568 0.000 1.163 302 I CA -0.407 60.593 61.300 -0.500 0.000 1.044 302 I CB 1.575 39.283 38.000 -0.486 0.000 1.251 302 I HN 1.277 nan 8.210 nan 0.000 0.424 303 G N 4.984 113.229 108.800 -0.926 0.000 2.298 303 G HA2 -0.034 3.973 3.960 0.079 0.000 0.309 303 G HA3 -0.034 3.973 3.960 0.079 0.000 0.309 303 G C -1.369 173.234 174.900 -0.495 0.000 1.279 303 G CA -0.901 43.811 45.100 -0.647 0.000 1.042 303 G HN 0.573 nan 8.290 nan 0.000 0.480 304 E N 0.093 120.197 120.200 -0.161 0.000 1.993 304 E HA 0.501 4.898 4.350 0.079 0.000 0.271 304 E C -0.263 176.261 176.600 -0.127 0.000 1.008 304 E CA -0.402 55.934 56.400 -0.107 0.000 0.814 304 E CB 0.769 30.461 29.700 -0.013 0.000 1.098 304 E HN 0.611 nan 8.360 nan 0.000 0.407 305 c N 3.585 122.096 118.600 -0.149 0.000 2.470 305 c HA 0.521 5.139 4.570 0.079 0.000 0.341 305 c C -2.001 172.039 174.090 -0.083 0.000 1.190 305 c CA -1.852 54.400 56.329 -0.129 0.000 1.904 305 c CB 0.667 43.092 42.510 -0.141 0.000 2.354 305 c HN 0.575 nan 8.230 nan 0.000 0.509 306 P HA 0.122 nan 4.420 nan 0.000 0.270 306 P C -0.689 176.643 177.300 0.053 0.000 1.223 306 P CA -0.175 62.913 63.100 -0.021 0.000 0.785 306 P CB 0.362 32.115 31.700 0.089 0.000 0.923 307 K N 1.845 122.143 120.400 -0.170 0.000 2.436 307 K HA 0.027 4.395 4.320 0.079 0.000 0.282 307 K C -0.164 176.444 176.600 0.012 0.000 1.044 307 K CA 0.136 56.312 56.287 -0.185 0.000 1.028 307 K CB -0.596 31.553 32.500 -0.585 0.000 0.919 307 K HN 0.455 nan 8.250 nan 0.000 0.474 308 Y N 3.444 123.635 120.300 -0.182 0.000 2.425 308 Y HA 0.196 4.794 4.550 0.079 0.000 0.331 308 Y C 0.021 175.850 175.900 -0.118 0.000 1.157 308 Y CA -0.402 57.463 58.100 -0.391 0.000 1.372 308 Y CB 0.526 38.825 38.460 -0.269 0.000 1.253 308 Y HN 0.290 nan 8.280 nan 0.000 0.536 309 V N 3.689 123.141 119.914 -0.770 0.000 3.049 309 V HA 0.471 4.638 4.120 0.079 0.000 0.309 309 V C -0.784 174.907 176.094 -0.672 0.000 1.148 309 V CA -1.530 60.450 62.300 -0.533 0.000 0.990 309 V CB 2.065 33.709 31.823 -0.297 0.000 1.039 309 V HN 0.735 nan 8.190 nan 0.000 0.430 310 K N 2.038 122.193 120.400 -0.408 0.000 2.333 310 K HA 0.538 4.905 4.320 0.079 0.000 0.241 310 K C -0.261 176.234 176.600 -0.175 0.000 1.193 310 K CA 0.209 56.328 56.287 -0.280 0.000 1.142 310 K CB 0.177 32.584 32.500 -0.155 0.000 1.731 310 K HN 0.881 nan 8.250 nan 0.000 0.344 311 S N 0.888 116.481 115.700 -0.179 0.000 2.549 311 S HA 0.285 4.802 4.470 0.079 0.000 0.280 311 S C -0.674 173.881 174.600 -0.074 0.000 1.109 311 S CA -0.694 57.435 58.200 -0.118 0.000 0.905 311 S CB 1.374 64.487 63.200 -0.145 0.000 1.081 311 S HN 0.422 nan 8.310 nan 0.000 0.477 312 D N 1.636 122.009 120.400 -0.044 0.000 2.440 312 D HA 0.298 4.985 4.640 0.079 0.000 0.216 312 D C -0.015 176.282 176.300 -0.006 0.000 1.150 312 D CA 0.238 54.229 54.000 -0.015 0.000 0.832 312 D CB 0.332 41.128 40.800 -0.006 0.000 0.992 312 D HN 0.440 nan 8.370 nan 0.000 0.502 313 R N 0.458 120.948 120.500 -0.017 0.000 4.264 313 R HA 0.197 4.584 4.340 0.079 0.000 0.269 313 R C -2.059 174.231 176.300 -0.017 0.000 1.051 313 R CA -0.331 55.766 56.100 -0.006 0.000 1.332 313 R CB 0.139 30.436 30.300 -0.005 0.000 1.251 313 R HN -0.092 nan 8.270 nan 0.000 0.538 314 L N 5.399 126.624 121.223 0.003 0.000 2.454 314 L HA 0.451 4.838 4.340 0.079 0.000 0.258 314 L C -0.894 175.996 176.870 0.034 0.000 1.025 314 L CA -0.889 53.952 54.840 0.002 0.000 0.901 314 L CB 1.970 44.027 42.059 -0.003 0.000 1.210 314 L HN 0.237 nan 8.230 nan 0.000 0.457 315 V N 3.794 123.724 119.914 0.026 0.000 2.370 315 V HA 0.399 4.567 4.120 0.079 0.000 0.283 315 V C 0.272 176.392 176.094 0.044 0.000 1.023 315 V CA -0.418 61.907 62.300 0.040 0.000 0.857 315 V CB 2.153 33.997 31.823 0.034 0.000 0.985 315 V HN 0.493 nan 8.190 nan 0.000 0.443 316 L N 4.180 125.439 121.223 0.060 0.000 2.292 316 L HA 0.609 4.997 4.340 0.079 0.000 0.284 316 L C 0.844 177.760 176.870 0.077 0.000 1.065 316 L CA -0.354 54.524 54.840 0.063 0.000 0.806 316 L CB 1.461 43.563 42.059 0.072 0.000 1.175 316 L HN 0.780 nan 8.230 nan 0.000 0.431 317 A N 2.018 124.882 122.820 0.073 0.000 2.488 317 A HA 0.365 4.732 4.320 0.079 0.000 0.249 317 A C 0.919 178.583 177.584 0.132 0.000 1.083 317 A CA 0.204 52.299 52.037 0.096 0.000 0.768 317 A CB 0.274 19.322 19.000 0.080 0.000 1.017 317 A HN 0.898 nan 8.150 nan 0.000 0.496 318 T N 0.678 115.341 114.554 0.182 0.000 3.056 318 T HA 0.360 4.758 4.350 0.079 0.000 0.243 318 T C 1.139 176.003 174.700 0.275 0.000 0.995 318 T CA 0.635 62.885 62.100 0.249 0.000 1.091 318 T CB -0.498 68.535 68.868 0.275 0.000 0.990 318 T HN 0.948 nan 8.240 nan 0.000 0.464 319 G N 2.124 111.044 108.800 0.200 0.000 2.508 319 G HA2 0.626 4.633 3.960 0.079 0.000 0.278 319 G HA3 0.626 4.633 3.960 0.079 0.000 0.278 319 G C -0.125 174.510 174.900 -0.442 0.000 1.389 319 G CA -0.816 44.187 45.100 -0.161 0.000 1.050 319 G HN 0.712 nan 8.290 nan 0.000 0.522 320 L N -2.447 118.318 121.223 -0.764 0.000 2.440 320 L HA 0.688 5.076 4.340 0.079 0.000 0.262 320 L C 0.850 177.594 176.870 -0.211 0.000 1.072 320 L CA -1.288 53.199 54.840 -0.588 0.000 0.798 320 L CB 0.771 42.370 42.059 -0.767 0.000 1.307 320 L HN 0.427 nan 8.230 nan 0.000 0.475 321 R N 1.368 121.773 120.500 -0.158 0.000 2.502 321 R HA -0.024 4.363 4.340 0.079 0.000 0.292 321 R C -0.460 175.804 176.300 -0.061 0.000 0.998 321 R CA -0.020 56.025 56.100 -0.091 0.000 1.056 321 R CB 0.069 30.310 30.300 -0.098 0.000 0.939 321 R HN 0.718 nan 8.270 nan 0.000 0.411 322 N N 3.770 122.452 118.700 -0.030 0.000 2.402 322 N HA 0.091 4.878 4.740 0.079 0.000 0.252 322 N C -1.199 174.308 175.510 -0.004 0.000 1.118 322 N CA -0.261 52.780 53.050 -0.016 0.000 0.945 322 N CB 1.092 39.564 38.487 -0.026 0.000 1.147 322 N HN 0.339 nan 8.380 nan 0.000 0.495 323 V N 5.349 125.279 119.914 0.027 0.000 2.326 323 V HA 0.347 4.514 4.120 0.079 0.000 0.254 323 V C -2.163 173.929 176.094 -0.003 0.000 1.022 323 V CA -1.582 60.735 62.300 0.028 0.000 1.074 323 V CB 0.274 32.149 31.823 0.086 0.000 1.305 323 V HN 0.552 nan 8.190 nan 0.000 0.506 324 P HA 0.268 nan 4.420 nan 0.000 0.269 324 P C -0.316 176.977 177.300 -0.012 0.000 1.215 324 P CA 0.191 63.275 63.100 -0.027 0.000 0.780 324 P CB 0.742 32.424 31.700 -0.030 0.000 0.898 325 Q N 0.676 120.476 119.800 0.001 0.000 2.378 325 Q HA 0.513 4.901 4.340 0.079 0.000 0.276 325 Q C 0.511 176.519 176.000 0.013 0.000 1.083 325 Q CA -1.234 54.575 55.803 0.011 0.000 0.856 325 Q CB 1.524 30.279 28.738 0.027 0.000 1.383 325 Q HN 0.444 nan 8.270 nan 0.000 0.458 331 L N 1.053 122.231 121.223 -0.075 0.000 2.137 331 L HA 0.052 4.439 4.340 0.079 0.000 0.213 331 L C 2.211 178.825 176.870 -0.427 0.000 1.085 331 L CA 1.808 56.486 54.840 -0.269 0.000 0.760 331 L CB -0.745 41.086 42.059 -0.380 0.000 0.893 331 L HN 0.635 nan 8.230 nan 0.000 0.434 332 F N -1.494 118.428 119.950 -0.048 0.000 2.746 332 F HA 0.323 4.897 4.527 0.079 0.000 0.297 332 F C 1.906 177.698 175.800 -0.014 0.000 1.113 332 F CA 0.538 58.518 58.000 -0.033 0.000 1.367 332 F CB -0.152 38.813 39.000 -0.058 0.000 1.111 332 F HN 0.131 nan 8.300 nan 0.000 0.590 333 G N 0.320 109.155 108.800 0.058 0.000 2.162 333 G HA2 -0.320 3.687 3.960 0.079 0.000 0.260 333 G HA3 -0.320 3.687 3.960 0.079 0.000 0.260 333 G C 1.100 175.928 174.900 -0.120 0.000 0.976 333 G CA 0.470 45.589 45.100 0.032 0.000 0.655 333 G HN 0.568 nan 8.290 nan 0.000 0.533 334 A N -0.005 122.628 122.820 -0.312 0.000 1.908 334 A HA 0.631 4.998 4.320 0.079 0.000 0.217 334 A C 1.321 178.547 177.584 -0.596 0.000 1.378 334 A CA 0.861 52.411 52.037 -0.811 0.000 0.613 334 A CB -0.206 18.434 19.000 -0.600 0.000 1.053 334 A HN 0.825 nan 8.150 nan 0.000 0.484 335 I N 0.196 120.455 120.570 -0.518 0.000 2.752 335 I HA 0.121 4.339 4.170 0.079 0.000 0.289 335 I C 1.359 177.308 176.117 -0.280 0.000 1.197 335 I CA 0.745 61.694 61.300 -0.586 0.000 1.432 335 I CB 0.281 37.863 38.000 -0.697 0.000 1.359 335 I HN 0.681 nan 8.210 nan 0.000 0.571 336 A N 4.226 126.974 122.820 -0.120 0.000 2.798 336 A HA -0.178 4.189 4.320 0.079 0.000 0.282 336 A C 0.875 178.414 177.584 -0.075 0.000 1.464 336 A CA 1.227 53.232 52.037 -0.053 0.000 0.844 336 A CB -2.069 16.896 19.000 -0.060 0.000 1.006 336 A HN 1.106 nan 8.150 nan 0.000 0.577 337 G N -1.484 107.244 108.800 -0.120 0.000 3.259 337 G HA2 0.504 4.511 3.960 0.079 0.000 0.193 337 G HA3 0.504 4.511 3.960 0.079 0.000 0.193 337 G C 0.603 175.459 174.900 -0.074 0.000 1.457 337 G CA 0.210 45.250 45.100 -0.101 0.000 0.771 337 G HN 1.134 nan 8.290 nan 0.000 0.765 338 F N 0.672 120.572 119.950 -0.083 0.000 2.502 338 F HA 0.449 5.023 4.527 0.079 0.000 0.298 338 F C 0.603 176.336 175.800 -0.112 0.000 1.111 338 F CA -0.247 57.685 58.000 -0.113 0.000 1.445 338 F CB -0.261 38.638 39.000 -0.169 0.000 1.081 338 F HN -0.104 nan 8.300 nan 0.000 0.558 339 I N 2.729 123.069 120.570 -0.383 0.000 2.371 339 I HA 0.142 4.360 4.170 0.079 0.000 0.282 339 I C 1.002 177.080 176.117 -0.066 0.000 1.031 339 I CA -0.372 60.825 61.300 -0.171 0.000 1.180 339 I CB 1.255 39.133 38.000 -0.202 0.000 1.336 339 I HN 0.216 nan 8.210 nan 0.000 0.467 340 E N 4.318 124.495 120.200 -0.038 0.000 2.204 340 E HA 0.067 4.465 4.350 0.079 0.000 0.194 340 E C 0.829 177.430 176.600 0.002 0.000 0.989 340 E CA 0.311 56.703 56.400 -0.013 0.000 0.824 340 E CB 0.286 29.983 29.700 -0.005 0.000 0.756 340 E HN 0.662 nan 8.360 nan 0.000 0.477 341 G N -0.242 108.514 108.800 -0.072 0.000 2.684 341 G HA2 0.511 4.518 3.960 0.079 0.000 0.290 341 G HA3 0.511 4.518 3.960 0.079 0.000 0.290 341 G C -0.650 173.915 174.900 -0.558 0.000 1.425 341 G CA -0.537 44.490 45.100 -0.121 0.000 0.822 341 G HN 0.195 nan 8.290 nan 0.000 0.482 342 G N -1.352 107.169 108.800 -0.465 0.000 2.528 342 G HA2 0.496 4.503 3.960 0.079 0.000 0.289 342 G HA3 0.496 4.503 3.960 0.079 0.000 0.289 342 G C -1.019 173.693 174.900 -0.314 0.000 1.192 342 G CA -0.538 44.115 45.100 -0.745 0.000 0.921 342 G HN 0.401 nan 8.290 nan 0.000 0.512 343 W N 0.301 121.448 121.300 -0.255 0.000 2.329 343 W HA 0.409 5.116 4.660 0.079 0.000 0.312 343 W C 0.968 177.379 176.519 -0.180 0.000 1.054 343 W CA -0.923 56.339 57.345 -0.139 0.000 1.245 343 W CB 1.198 30.643 29.460 -0.026 0.000 1.255 343 W HN 0.685 nan 8.180 nan 0.000 0.436 344 Q N 1.706 121.537 119.800 0.051 0.000 2.230 344 Q HA -0.046 4.342 4.340 0.079 0.000 0.202 344 Q C 2.146 178.097 176.000 -0.081 0.000 0.963 344 Q CA 1.327 57.101 55.803 -0.049 0.000 0.866 344 Q CB 0.070 28.786 28.738 -0.037 0.000 0.931 344 Q HN 0.764 nan 8.270 nan 0.000 0.452 345 G N 0.611 109.291 108.800 -0.201 0.000 2.471 345 G HA2 -0.153 3.855 3.960 0.079 0.000 0.219 345 G HA3 -0.153 3.855 3.960 0.079 0.000 0.219 345 G C 0.724 175.250 174.900 -0.622 0.000 1.125 345 G CA -0.080 44.739 45.100 -0.468 0.000 0.775 345 G HN 0.216 nan 8.290 nan 0.000 0.548 346 M N 2.383 121.728 119.600 -0.426 0.000 2.435 346 M HA 0.308 4.835 4.480 0.079 0.000 0.344 346 M C 1.102 177.487 176.300 0.141 0.000 1.329 346 M CA -0.431 54.803 55.300 -0.111 0.000 1.320 346 M CB 1.046 33.778 32.600 0.220 0.000 1.309 346 M HN 0.009 nan 8.290 nan 0.000 0.451 347 V N 0.886 120.835 119.914 0.059 0.000 3.644 347 V HA 0.145 4.312 4.120 0.079 0.000 0.267 347 V C 0.938 177.013 176.094 -0.032 0.000 1.277 347 V CA 0.816 63.161 62.300 0.076 0.000 1.096 347 V CB -0.169 31.683 31.823 0.049 0.000 0.828 347 V HN 0.824 nan 8.190 nan 0.000 0.446 348 D N 0.341 120.730 120.400 -0.018 0.000 2.388 348 D HA 0.410 5.097 4.640 0.079 0.000 0.221 348 D C 0.708 176.956 176.300 -0.087 0.000 1.133 348 D CA 0.788 54.756 54.000 -0.055 0.000 0.831 348 D CB 0.949 41.744 40.800 -0.008 0.000 0.962 348 D HN 0.620 nan 8.370 nan 0.000 0.502 349 G N -0.864 107.872 108.800 -0.107 0.000 2.576 349 G HA2 0.240 4.247 3.960 0.079 0.000 0.290 349 G HA3 0.240 4.247 3.960 0.079 0.000 0.290 349 G C -0.898 173.931 174.900 -0.119 0.000 1.442 349 G CA -0.736 44.284 45.100 -0.133 0.000 0.792 349 G HN -0.063 nan 8.290 nan 0.000 0.491 350 W N -0.355 120.723 121.300 -0.370 0.000 2.525 350 W HA 0.311 5.018 4.660 0.079 0.000 0.288 350 W C 0.043 176.227 176.519 -0.558 0.000 1.200 350 W CA 0.467 57.449 57.345 -0.605 0.000 1.349 350 W CB -0.195 28.662 29.460 -1.004 0.000 1.102 350 W HN 0.402 nan 8.180 nan 0.000 0.558 351 Y N -0.933 119.522 120.300 0.259 0.000 2.570 351 Y HA 0.747 5.344 4.550 0.079 0.000 0.345 351 Y C 0.732 176.680 175.900 0.079 0.000 1.014 351 Y CA -1.145 57.029 58.100 0.123 0.000 1.063 351 Y CB 1.132 39.615 38.460 0.038 0.000 1.272 351 Y HN -0.110 nan 8.280 nan 0.000 0.477 352 G N -0.175 108.721 108.800 0.160 0.000 2.435 352 G HA2 0.480 4.487 3.960 0.079 0.000 0.296 352 G HA3 0.480 4.487 3.960 0.079 0.000 0.296 352 G C -2.417 172.520 174.900 0.061 0.000 1.240 352 G CA -0.946 44.186 45.100 0.053 0.000 0.872 352 G HN 0.436 nan 8.290 nan 0.000 0.480 353 Y N -0.424 120.216 120.300 0.567 0.000 2.536 353 Y HA 0.737 5.334 4.550 0.079 0.000 0.347 353 Y C -0.140 176.013 175.900 0.422 0.000 1.000 353 Y CA -1.020 57.405 58.100 0.543 0.000 1.051 353 Y CB 2.419 41.080 38.460 0.336 0.000 1.259 353 Y HN 0.627 nan 8.280 nan 0.000 0.468 354 H N 3.017 122.281 119.070 0.322 0.000 2.538 354 H HA 0.332 4.936 4.556 0.079 0.000 0.353 354 H C -1.377 173.996 175.328 0.075 0.000 1.109 354 H CA -0.557 55.403 56.048 -0.147 0.000 1.192 354 H CB 1.477 30.776 29.762 -0.771 0.000 1.555 354 H HN 0.982 nan 8.280 nan 0.000 0.518 355 H N 1.476 120.393 119.070 -0.255 0.000 2.865 355 H HA 0.566 5.169 4.556 0.079 0.000 0.372 355 H C -1.626 173.640 175.328 -0.102 0.000 1.173 355 H CA -0.863 55.158 56.048 -0.046 0.000 1.147 355 H CB 1.736 31.471 29.762 -0.045 0.000 1.805 355 H HN 0.400 nan 8.280 nan 0.000 0.553 356 S N 2.633 118.324 115.700 -0.016 0.000 2.677 356 S HA 0.323 4.840 4.470 0.079 0.000 0.283 356 S C -0.656 173.970 174.600 0.044 0.000 1.159 356 S CA -0.895 57.259 58.200 -0.077 0.000 1.001 356 S CB 1.206 64.399 63.200 -0.011 0.000 1.032 356 S HN 0.908 nan 8.310 nan 0.000 0.487 357 N N 0.563 119.285 118.700 0.036 0.000 3.387 357 N HA 0.426 5.214 4.740 0.079 0.000 0.322 357 N C -0.278 175.236 175.510 0.006 0.000 1.588 357 N CA -0.778 52.288 53.050 0.028 0.000 0.778 357 N CB -0.168 38.336 38.487 0.028 0.000 1.883 357 N HN 0.155 nan 8.380 nan 0.000 0.628 358 D N -0.246 120.154 120.400 0.001 0.000 2.144 358 D HA -0.120 4.567 4.640 0.079 0.000 0.199 358 D C 1.155 177.453 176.300 -0.002 0.000 0.984 358 D CA 1.595 55.593 54.000 -0.002 0.000 0.834 358 D CB -0.122 40.676 40.800 -0.003 0.000 0.955 358 D HN 0.593 nan 8.370 nan 0.000 0.465 359 Q N -0.280 119.524 119.800 0.007 0.000 2.488 359 Q HA 0.264 4.651 4.340 0.079 0.000 0.211 359 Q C 1.049 177.056 176.000 0.011 0.000 0.967 359 Q CA 0.596 56.405 55.803 0.011 0.000 0.926 359 Q CB 0.557 29.305 28.738 0.017 0.000 0.992 359 Q HN 0.278 nan 8.270 nan 0.000 0.506 360 G N 0.172 108.968 108.800 -0.008 0.000 2.255 360 G HA2 0.015 4.022 3.960 0.079 0.000 0.216 360 G HA3 0.015 4.022 3.960 0.079 0.000 0.216 360 G C -1.166 173.594 174.900 -0.233 0.000 1.307 360 G CA -0.493 44.564 45.100 -0.073 0.000 1.162 360 G HN 0.545 nan 8.290 nan 0.000 0.494 361 S N -1.986 113.506 115.700 -0.348 0.000 2.586 361 S HA 0.766 5.283 4.470 0.079 0.000 0.277 361 S C 0.049 174.347 174.600 -0.503 0.000 1.131 361 S CA 0.569 58.331 58.200 -0.730 0.000 0.848 361 S CB 1.263 64.129 63.200 -0.557 0.000 1.091 361 S HN 2.757 nan 8.310 nan 0.000 0.453 362 G N 0.008 108.423 108.800 -0.640 0.000 4.694 362 G HA2 0.198 4.205 3.960 0.079 0.000 0.218 362 G HA3 0.198 4.205 3.960 0.079 0.000 0.218 362 G C -1.016 173.418 174.900 -0.777 0.000 0.652 362 G CA -0.415 44.026 45.100 -1.097 0.000 0.904 362 G HN 0.552 nan 8.290 nan 0.000 0.667 363 Y N 1.444 121.582 120.300 -0.269 0.000 2.308 363 Y HA 0.669 5.267 4.550 0.079 0.000 0.329 363 Y C 0.470 176.425 175.900 0.093 0.000 1.111 363 Y CA -0.214 57.849 58.100 -0.061 0.000 1.179 363 Y CB 2.080 40.532 38.460 -0.014 0.000 1.201 363 Y HN 0.326 nan 8.280 nan 0.000 0.483 364 A N 2.164 125.222 122.820 0.396 0.000 2.485 364 A HA 0.727 5.095 4.320 0.079 0.000 0.285 364 A C -0.854 176.972 177.584 0.404 0.000 1.045 364 A CA -0.555 51.687 52.037 0.343 0.000 0.792 364 A CB 0.205 19.374 19.000 0.282 0.000 1.307 364 A HN 0.902 nan 8.150 nan 0.000 0.406 365 A N 1.869 124.861 122.820 0.285 0.000 2.498 365 A HA 0.451 4.818 4.320 0.079 0.000 0.239 365 A C 0.111 177.860 177.584 0.275 0.000 1.068 365 A CA 0.549 52.729 52.037 0.238 0.000 0.766 365 A CB -0.089 18.989 19.000 0.131 0.000 1.003 365 A HN 0.887 nan 8.150 nan 0.000 0.497 366 D N 1.225 121.773 120.400 0.246 0.000 2.316 366 D HA 0.301 4.988 4.640 0.079 0.000 0.245 366 D C 0.933 177.352 176.300 0.198 0.000 1.171 366 D CA -0.422 53.750 54.000 0.287 0.000 0.856 366 D CB 0.679 41.607 40.800 0.214 0.000 1.090 366 D HN 0.309 nan 8.370 nan 0.000 0.476 367 K N 2.819 123.322 120.400 0.171 0.000 2.155 367 K HA -0.102 4.266 4.320 0.079 0.000 0.203 367 K C 1.458 178.125 176.600 0.111 0.000 1.052 367 K CA 0.771 57.124 56.287 0.109 0.000 0.948 367 K CB -0.015 32.535 32.500 0.084 0.000 0.728 367 K HN 0.609 nan 8.250 nan 0.000 0.448 368 E N 0.774 121.055 120.200 0.136 0.000 2.016 368 E HA -0.129 4.269 4.350 0.079 0.000 0.190 368 E C 1.912 178.601 176.600 0.148 0.000 0.985 368 E CA 1.693 58.167 56.400 0.124 0.000 0.802 368 E CB 0.052 29.823 29.700 0.118 0.000 0.762 368 E HN 0.252 nan 8.360 nan 0.000 0.448 369 S N -0.569 115.240 115.700 0.182 0.000 2.382 369 S HA -0.157 4.360 4.470 0.079 0.000 0.228 369 S C 2.127 176.939 174.600 0.355 0.000 1.027 369 S CA 1.562 59.901 58.200 0.231 0.000 0.991 369 S CB -0.780 62.541 63.200 0.202 0.000 0.823 369 S HN 0.208 nan 8.310 nan 0.000 0.469 370 T N 1.825 116.552 114.554 0.288 0.000 2.684 370 T HA -0.138 4.259 4.350 0.079 0.000 0.267 370 T C 1.974 176.752 174.700 0.130 0.000 1.036 370 T CA 1.900 64.097 62.100 0.162 0.000 1.148 370 T CB -0.497 68.385 68.868 0.023 0.000 0.863 370 T HN 0.480 nan 8.240 nan 0.000 0.436 371 Q N 1.216 121.078 119.800 0.102 0.000 2.167 371 Q HA -0.006 4.381 4.340 0.079 0.000 0.202 371 Q C 2.132 178.212 176.000 0.133 0.000 0.970 371 Q CA 1.489 57.337 55.803 0.073 0.000 0.855 371 Q CB -0.221 28.548 28.738 0.052 0.000 0.911 371 Q HN 0.543 nan 8.270 nan 0.000 0.438 372 K N -0.718 119.791 120.400 0.181 0.000 2.057 372 K HA -0.139 4.229 4.320 0.079 0.000 0.207 372 K C 1.827 178.637 176.600 0.349 0.000 1.049 372 K CA 1.374 57.794 56.287 0.222 0.000 0.931 372 K CB -0.295 32.329 32.500 0.206 0.000 0.714 372 K HN 0.202 nan 8.250 nan 0.000 0.440 373 A N 0.622 123.706 122.820 0.439 0.000 1.873 373 A HA -0.058 4.309 4.320 0.079 0.000 0.215 373 A C 2.634 180.583 177.584 0.608 0.000 1.186 373 A CA 1.852 54.292 52.037 0.672 0.000 0.616 373 A CB -1.381 18.106 19.000 0.812 0.000 0.823 373 A HN 0.438 nan 8.150 nan 0.000 0.442 374 F N 0.351 120.505 119.950 0.340 0.000 2.069 374 F HA -0.220 4.355 4.527 0.079 0.000 0.298 374 F C 2.161 178.042 175.800 0.134 0.000 1.113 374 F CA 2.216 60.288 58.000 0.121 0.000 1.214 374 F CB -1.296 37.649 39.000 -0.092 0.000 0.978 374 F HN 0.368 nan 8.300 nan 0.000 0.474 375 D N -0.020 120.453 120.400 0.123 0.000 2.144 375 D HA -0.033 4.655 4.640 0.079 0.000 0.199 375 D C 2.487 178.832 176.300 0.076 0.000 0.984 375 D CA 1.500 55.550 54.000 0.083 0.000 0.834 375 D CB -1.133 39.711 40.800 0.074 0.000 0.955 375 D HN 0.448 nan 8.370 nan 0.000 0.465 376 G N 0.720 109.589 108.800 0.115 0.000 2.414 376 G HA2 -0.195 3.812 3.960 0.079 0.000 0.215 376 G HA3 -0.195 3.812 3.960 0.079 0.000 0.215 376 G C 1.583 176.442 174.900 -0.070 0.000 1.188 376 G CA 0.245 45.326 45.100 -0.031 0.000 0.783 376 G HN 0.131 nan 8.290 nan 0.000 0.537 377 I N 1.519 122.125 120.570 0.060 0.000 2.226 377 I HA -0.089 4.128 4.170 0.079 0.000 0.245 377 I C 3.014 179.170 176.117 0.065 0.000 1.100 377 I CA 1.211 62.556 61.300 0.076 0.000 1.374 377 I CB -1.092 37.070 38.000 0.270 0.000 1.057 377 I HN 0.083 nan 8.210 nan 0.000 0.413 378 T N 1.099 115.700 114.554 0.078 0.000 2.665 378 T HA -0.209 4.188 4.350 0.079 0.000 0.268 378 T C 1.817 176.528 174.700 0.018 0.000 1.035 378 T CA 1.704 63.830 62.100 0.044 0.000 1.151 378 T CB -0.356 68.531 68.868 0.032 0.000 0.862 378 T HN 0.298 nan 8.240 nan 0.000 0.438 379 N N 0.812 119.514 118.700 0.004 0.000 2.104 379 N HA -0.093 4.695 4.740 0.079 0.000 0.190 379 N C 1.858 177.355 175.510 -0.021 0.000 1.024 379 N CA 1.104 54.147 53.050 -0.013 0.000 0.853 379 N CB -0.278 38.194 38.487 -0.026 0.000 1.008 379 N HN 0.492 nan 8.380 nan 0.000 0.424 380 K N 1.026 121.403 120.400 -0.037 0.000 2.025 380 K HA -0.043 4.324 4.320 0.079 0.000 0.207 380 K C 1.872 178.469 176.600 -0.004 0.000 1.049 380 K CA 0.886 57.150 56.287 -0.039 0.000 0.933 380 K CB -0.017 32.439 32.500 -0.074 0.000 0.714 380 K HN -0.118 nan 8.250 nan 0.000 0.438 381 V N 2.065 121.986 119.914 0.012 0.000 2.343 381 V HA -0.258 3.910 4.120 0.079 0.000 0.247 381 V C 1.804 177.907 176.094 0.016 0.000 1.051 381 V CA 2.206 64.522 62.300 0.027 0.000 1.036 381 V CB -0.722 31.126 31.823 0.041 0.000 0.654 381 V HN 0.457 nan 8.190 nan 0.000 0.451 382 N N -0.328 118.378 118.700 0.008 0.000 2.166 382 N HA -0.156 4.632 4.740 0.079 0.000 0.186 382 N C 2.027 177.536 175.510 -0.002 0.000 1.019 382 N CA 1.368 54.418 53.050 0.001 0.000 0.856 382 N CB -0.141 38.346 38.487 -0.000 0.000 0.993 382 N HN 0.345 nan 8.380 nan 0.000 0.426 383 S N 0.411 116.111 115.700 0.000 0.000 2.353 383 S HA -0.103 4.415 4.470 0.079 0.000 0.222 383 S C 2.180 176.787 174.600 0.012 0.000 1.035 383 S CA 0.879 59.081 58.200 0.004 0.000 1.025 383 S CB -0.306 62.895 63.200 0.002 0.000 0.902 383 S HN 0.106 nan 8.310 nan 0.000 0.440 384 V N 1.759 121.685 119.914 0.021 0.000 2.490 384 V HA -0.154 4.014 4.120 0.079 0.000 0.250 384 V C 1.932 178.025 176.094 -0.002 0.000 1.061 384 V CA 1.504 63.828 62.300 0.039 0.000 1.064 384 V CB -0.628 31.234 31.823 0.065 0.000 0.670 384 V HN 0.445 nan 8.190 nan 0.000 0.461 385 I N -0.760 119.797 120.570 -0.023 0.000 2.429 385 I HA -0.034 4.184 4.170 0.079 0.000 0.247 385 I C 2.475 178.548 176.117 -0.073 0.000 1.099 385 I CA 0.719 61.978 61.300 -0.068 0.000 1.422 385 I CB -0.340 37.633 38.000 -0.047 0.000 1.112 385 I HN 0.239 nan 8.210 nan 0.000 0.430 386 E N 1.149 121.324 120.200 -0.040 0.000 2.208 386 E HA -0.121 4.276 4.350 0.079 0.000 0.193 386 E C 1.757 178.339 176.600 -0.030 0.000 0.988 386 E CA 0.736 57.115 56.400 -0.035 0.000 0.828 386 E CB -0.211 29.477 29.700 -0.019 0.000 0.763 386 E HN 0.328 nan 8.360 nan 0.000 0.478 387 K N 0.393 120.782 120.400 -0.018 0.000 2.525 387 K HA 0.035 4.402 4.320 0.079 0.000 0.192 387 K C 0.903 177.501 176.600 -0.004 0.000 1.029 387 K CA -0.063 56.225 56.287 0.002 0.000 1.029 387 K CB -0.307 32.209 32.500 0.028 0.000 0.814 387 K HN 0.126 nan 8.250 nan 0.000 0.503 388 M N 1.814 121.379 119.600 -0.058 0.000 2.146 388 M HA 0.053 4.580 4.480 0.079 0.000 0.352 388 M C -0.128 176.115 176.300 -0.096 0.000 1.343 388 M CA 0.068 55.301 55.300 -0.111 0.000 1.115 388 M CB 0.212 32.657 32.600 -0.258 0.000 1.657 388 M HN -0.005 nan 8.290 nan 0.000 0.471 389 N N 2.183 120.845 118.700 -0.063 0.000 2.518 389 N HA 0.147 4.934 4.740 0.079 0.000 0.266 389 N C -1.090 174.367 175.510 -0.089 0.000 1.196 389 N CA 0.169 53.191 53.050 -0.046 0.000 0.947 389 N CB 0.654 39.142 38.487 0.002 0.000 1.098 389 N HN 0.706 nan 8.380 nan 0.000 0.450 390 T N 2.419 116.935 114.554 -0.064 0.000 3.135 390 T HA 0.103 4.500 4.350 0.079 0.000 0.357 390 T C -0.919 173.762 174.700 -0.032 0.000 1.112 390 T CA -0.773 61.283 62.100 -0.073 0.000 1.290 390 T CB 0.125 68.942 68.868 -0.084 0.000 1.018 390 T HN 0.572 nan 8.240 nan 0.000 0.527 391 Q N 2.795 122.581 119.800 -0.023 0.000 2.215 391 Q HA 0.551 4.938 4.340 0.079 0.000 0.256 391 Q C -0.391 175.633 176.000 0.040 0.000 0.972 391 Q CA -1.045 54.774 55.803 0.027 0.000 0.889 391 Q CB 1.572 30.331 28.738 0.035 0.000 1.281 391 Q HN 0.547 nan 8.270 nan 0.000 0.456 392 F N 1.669 121.598 119.950 -0.036 0.000 2.578 392 F HA 0.075 4.648 4.527 0.076 0.000 0.376 392 F C -0.317 175.463 175.800 -0.035 0.000 1.085 392 F CA 0.700 58.677 58.000 -0.039 0.000 1.260 392 F CB 0.566 39.547 39.000 -0.033 0.000 1.095 392 F HN 0.476 nan 8.300 nan 0.000 0.573 393 E N 4.508 124.326 120.200 -0.638 0.000 2.343 393 E HA 0.477 4.874 4.350 0.079 0.000 0.278 393 E C -1.465 174.841 176.600 -0.489 0.000 0.910 393 E CA -0.900 55.289 56.400 -0.352 0.000 0.757 393 E CB 1.861 31.444 29.700 -0.195 0.000 1.218 393 E HN 0.602 nan 8.360 nan 0.000 0.435 394 A N 2.752 125.448 122.820 -0.207 0.000 2.328 394 A HA 0.441 4.809 4.320 0.079 0.000 0.318 394 A C 0.877 178.421 177.584 -0.068 0.000 1.347 394 A CA -0.517 51.431 52.037 -0.147 0.000 0.842 394 A CB 0.263 19.250 19.000 -0.021 0.000 1.148 394 A HN 0.349 nan 8.150 nan 0.000 0.499 395 V N 3.000 122.865 119.914 -0.083 0.000 2.229 395 V HA -0.065 4.102 4.120 0.079 0.000 0.243 395 V C 1.956 178.058 176.094 0.014 0.000 1.042 395 V CA 1.774 64.061 62.300 -0.022 0.000 1.000 395 V CB -1.189 30.617 31.823 -0.029 0.000 0.637 395 V HN 0.903 nan 8.190 nan 0.000 0.446 396 G N 2.055 110.852 108.800 -0.004 0.000 2.265 396 G HA2 0.229 4.237 3.960 0.079 0.000 0.240 396 G HA3 0.229 4.237 3.960 0.079 0.000 0.240 396 G C -0.154 174.748 174.900 0.003 0.000 1.270 396 G CA 0.017 45.127 45.100 0.016 0.000 0.901 396 G HN 0.315 nan 8.290 nan 0.000 0.507 397 K N 1.827 122.234 120.400 0.012 0.000 2.352 397 K HA 0.461 4.828 4.320 0.079 0.000 0.240 397 K C -0.535 175.918 176.600 -0.245 0.000 1.017 397 K CA -0.876 55.331 56.287 -0.134 0.000 0.851 397 K CB 2.256 34.642 32.500 -0.190 0.000 1.261 397 K HN 0.461 nan 8.250 nan 0.000 0.451 398 E N 1.312 121.231 120.200 -0.469 0.000 2.171 398 E HA 0.458 4.855 4.350 0.079 0.000 0.271 398 E C -0.923 175.288 176.600 -0.648 0.000 0.916 398 E CA -0.496 55.678 56.400 -0.378 0.000 0.774 398 E CB 1.047 30.594 29.700 -0.255 0.000 1.128 398 E HN 0.298 nan 8.360 nan 0.000 0.403 399 F N 0.352 120.314 119.950 0.021 0.000 2.569 399 F HA 0.180 4.739 4.527 0.053 0.000 0.312 399 F C 0.847 176.677 175.800 0.050 0.000 1.109 399 F CA -0.911 57.109 58.000 0.033 0.000 0.919 399 F CB 1.704 40.723 39.000 0.031 0.000 1.211 399 F HN 0.267 nan 8.300 nan 0.000 0.446 400 S N 0.628 116.470 115.700 0.237 0.000 2.608 400 S HA 0.098 4.615 4.470 0.079 0.000 0.261 400 S C 0.766 175.462 174.600 0.159 0.000 1.314 400 S CA -0.253 58.056 58.200 0.181 0.000 0.992 400 S CB 0.515 63.816 63.200 0.169 0.000 0.935 400 S HN 0.698 nan 8.310 nan 0.000 0.564 401 N N 0.549 119.322 118.700 0.122 0.000 2.521 401 N HA 0.054 4.841 4.740 0.079 0.000 0.188 401 N C 0.563 176.117 175.510 0.073 0.000 1.146 401 N CA 0.430 53.535 53.050 0.090 0.000 0.893 401 N CB -0.513 38.019 38.487 0.074 0.000 0.975 401 N HN 0.606 nan 8.380 nan 0.000 0.451 402 L N -0.359 120.915 121.223 0.085 0.000 2.818 402 L HA 0.289 4.677 4.340 0.079 0.000 0.243 402 L C 0.219 177.131 176.870 0.071 0.000 1.185 402 L CA 0.113 54.993 54.840 0.068 0.000 0.988 402 L CB 0.135 42.234 42.059 0.068 0.000 1.292 402 L HN 0.173 nan 8.230 nan 0.000 0.519 403 E N -0.464 119.786 120.200 0.084 0.000 2.995 403 E HA 0.151 4.549 4.350 0.079 0.000 0.203 403 E C 1.028 177.611 176.600 -0.028 0.000 0.980 403 E CA -0.294 56.151 56.400 0.075 0.000 1.172 403 E CB 0.593 30.416 29.700 0.205 0.000 1.088 403 E HN 0.167 nan 8.360 nan 0.000 0.463 404 R N 0.469 120.952 120.500 -0.029 0.000 2.120 404 R HA -0.042 4.345 4.340 0.079 0.000 0.234 404 R C 1.815 178.036 176.300 -0.131 0.000 1.123 404 R CA 1.010 57.064 56.100 -0.076 0.000 0.975 404 R CB -0.077 30.204 30.300 -0.032 0.000 0.866 404 R HN 0.216 nan 8.270 nan 0.000 0.446 405 R N 0.206 120.649 120.500 -0.095 0.000 2.075 405 R HA -0.083 4.304 4.340 0.079 0.000 0.232 405 R C 2.271 178.480 176.300 -0.152 0.000 1.126 405 R CA 0.855 56.898 56.100 -0.095 0.000 0.963 405 R CB -0.423 29.848 30.300 -0.049 0.000 0.858 405 R HN 0.032 nan 8.270 nan 0.000 0.435 406 L N 1.511 122.625 121.223 -0.182 0.000 2.046 406 L HA -0.164 4.223 4.340 0.079 0.000 0.208 406 L C 2.193 178.676 176.870 -0.644 0.000 1.077 406 L CA 1.824 56.515 54.840 -0.248 0.000 0.747 406 L CB -0.480 41.528 42.059 -0.085 0.000 0.896 406 L HN 0.178 nan 8.230 nan 0.000 0.432 407 E N -0.743 118.880 120.200 -0.961 0.000 2.051 407 E HA -0.308 4.089 4.350 0.079 0.000 0.192 407 E C 2.009 178.329 176.600 -0.466 0.000 0.991 407 E CA 1.445 57.144 56.400 -1.169 0.000 0.799 407 E CB -0.194 29.077 29.700 -0.714 0.000 0.748 407 E HN 0.616 nan 8.360 nan 0.000 0.449 408 N N -0.028 118.503 118.700 -0.281 0.000 2.223 408 N HA -0.184 4.603 4.740 0.079 0.000 0.185 408 N C 1.831 177.273 175.510 -0.113 0.000 1.016 408 N CA 0.975 53.936 53.050 -0.148 0.000 0.863 408 N CB -0.156 38.269 38.487 -0.103 0.000 0.983 408 N HN 0.220 nan 8.380 nan 0.000 0.429 409 L N 0.598 121.743 121.223 -0.130 0.000 2.072 409 L HA 0.035 4.422 4.340 0.079 0.000 0.205 409 L C 1.839 178.693 176.870 -0.027 0.000 1.079 409 L CA 1.631 56.431 54.840 -0.066 0.000 0.752 409 L CB -1.288 40.739 42.059 -0.053 0.000 0.906 409 L HN 0.260 nan 8.230 nan 0.000 0.436 410 N N -0.063 118.610 118.700 -0.045 0.000 2.120 410 N HA -0.289 4.498 4.740 0.079 0.000 0.188 410 N C 1.991 177.541 175.510 0.067 0.000 1.024 410 N CA 1.891 54.978 53.050 0.062 0.000 0.852 410 N CB -0.240 38.338 38.487 0.152 0.000 1.003 410 N HN 0.438 nan 8.380 nan 0.000 0.424 411 K N 0.479 120.885 120.400 0.011 0.000 2.097 411 K HA -0.158 4.210 4.320 0.079 0.000 0.206 411 K C 1.971 178.589 176.600 0.030 0.000 1.049 411 K CA 1.192 57.496 56.287 0.029 0.000 0.933 411 K CB -0.120 32.379 32.500 -0.002 0.000 0.717 411 K HN 0.104 nan 8.250 nan 0.000 0.442 412 K N 0.412 120.814 120.400 0.003 0.000 2.211 412 K HA -0.090 4.277 4.320 0.079 0.000 0.203 412 K C 2.138 178.731 176.600 -0.012 0.000 1.050 412 K CA 1.133 57.413 56.287 -0.012 0.000 0.945 412 K CB -0.009 32.472 32.500 -0.032 0.000 0.732 412 K HN 0.204 nan 8.250 nan 0.000 0.451 413 M N 0.277 119.897 119.600 0.033 0.000 2.193 413 M HA -0.121 4.406 4.480 0.079 0.000 0.265 413 M C 1.359 177.767 176.300 0.180 0.000 1.071 413 M CA 1.506 56.844 55.300 0.064 0.000 1.140 413 M CB 0.103 32.808 32.600 0.176 0.000 1.369 413 M HN 0.069 nan 8.290 nan 0.000 0.423 414 E N 0.777 121.106 120.200 0.215 0.000 2.106 414 E HA -0.183 4.214 4.350 0.079 0.000 0.192 414 E C 1.599 178.330 176.600 0.218 0.000 0.984 414 E CA 1.252 57.816 56.400 0.273 0.000 0.806 414 E CB -0.456 29.362 29.700 0.196 0.000 0.750 414 E HN 0.568 nan 8.360 nan 0.000 0.458 415 D N 0.095 120.566 120.400 0.118 0.000 2.144 415 D HA -0.097 4.590 4.640 0.079 0.000 0.199 415 D C 1.921 178.238 176.300 0.027 0.000 0.984 415 D CA 1.321 55.364 54.000 0.073 0.000 0.834 415 D CB -0.515 40.303 40.800 0.030 0.000 0.955 415 D HN 0.278 nan 8.370 nan 0.000 0.465 416 G N -0.013 108.756 108.800 -0.052 0.000 2.433 416 G HA2 -0.242 3.765 3.960 0.079 0.000 0.216 416 G HA3 -0.242 3.765 3.960 0.079 0.000 0.216 416 G C 1.402 176.183 174.900 -0.198 0.000 1.186 416 G CA 0.273 45.255 45.100 -0.197 0.000 0.779 416 G HN 0.177 nan 8.290 nan 0.000 0.543 417 F N 0.387 120.376 119.950 0.064 0.000 2.134 417 F HA 0.011 4.584 4.527 0.076 0.000 0.299 417 F C 2.432 178.350 175.800 0.197 0.000 1.097 417 F CA 0.819 58.888 58.000 0.116 0.000 1.264 417 F CB -0.866 38.283 39.000 0.247 0.000 1.001 417 F HN 0.108 nan 8.300 nan 0.000 0.479 418 L N 0.601 122.041 121.223 0.361 0.000 1.990 418 L HA -0.259 4.129 4.340 0.079 0.000 0.213 418 L C 1.964 178.924 176.870 0.149 0.000 1.072 418 L CA 2.040 57.037 54.840 0.262 0.000 0.755 418 L CB -1.124 41.051 42.059 0.195 0.000 0.889 418 L HN 0.010 nan 8.230 nan 0.000 0.432 419 D N -0.845 119.594 120.400 0.065 0.000 2.123 419 D HA -0.174 4.514 4.640 0.079 0.000 0.196 419 D C 2.321 178.622 176.300 0.001 0.000 0.992 419 D CA 1.680 55.684 54.000 0.006 0.000 0.833 419 D CB -0.353 40.414 40.800 -0.054 0.000 0.954 419 D HN 0.313 nan 8.370 nan 0.000 0.455 420 V N -0.257 119.630 119.914 -0.045 0.000 2.295 420 V HA -0.215 3.952 4.120 0.079 0.000 0.246 420 V C 2.162 178.183 176.094 -0.121 0.000 1.049 420 V CA 1.459 63.674 62.300 -0.142 0.000 1.024 420 V CB -0.674 30.977 31.823 -0.287 0.000 0.648 420 V HN 0.279 nan 8.190 nan 0.000 0.447 421 W N 0.323 121.688 121.300 0.108 0.000 2.381 421 W HA -0.153 4.553 4.660 0.077 0.000 0.301 421 W C 2.699 179.173 176.519 -0.076 0.000 1.205 421 W CA 1.591 58.978 57.345 0.069 0.000 1.285 421 W CB -0.909 28.631 29.460 0.133 0.000 1.133 421 W HN 0.127 nan 8.180 nan 0.000 0.521 422 T N -0.273 114.359 114.554 0.131 0.000 2.622 422 T HA -0.347 4.050 4.350 0.079 0.000 0.266 422 T C 1.373 176.071 174.700 -0.004 0.000 1.047 422 T CA 1.780 63.870 62.100 -0.015 0.000 1.159 422 T CB -1.053 67.804 68.868 -0.018 0.000 0.863 422 T HN 0.143 nan 8.240 nan 0.000 0.422 423 Y N 2.283 122.540 120.300 -0.072 0.000 2.165 423 Y HA -0.197 4.400 4.550 0.079 0.000 0.286 423 Y C 2.477 178.335 175.900 -0.070 0.000 1.155 423 Y CA 1.601 59.657 58.100 -0.073 0.000 1.164 423 Y CB -0.570 37.848 38.460 -0.071 0.000 0.978 423 Y HN 0.204 nan 8.280 nan 0.000 0.513 424 N N -0.069 118.652 118.700 0.035 0.000 2.120 424 N HA -0.172 4.616 4.740 0.079 0.000 0.188 424 N C 1.869 177.341 175.510 -0.064 0.000 1.024 424 N CA 1.601 54.640 53.050 -0.017 0.000 0.852 424 N CB -0.481 38.023 38.487 0.028 0.000 1.003 424 N HN 0.411 nan 8.380 nan 0.000 0.424 425 A N 0.782 123.523 122.820 -0.131 0.000 1.873 425 A HA -0.111 4.257 4.320 0.079 0.000 0.215 425 A C 2.056 179.498 177.584 -0.237 0.000 1.186 425 A CA 1.321 53.162 52.037 -0.326 0.000 0.616 425 A CB -0.639 17.826 19.000 -0.892 0.000 0.823 425 A HN 0.361 nan 8.150 nan 0.000 0.442 426 E N -0.356 119.706 120.200 -0.230 0.000 2.058 426 E HA -0.197 4.201 4.350 0.079 0.000 0.194 426 E C 1.969 178.453 176.600 -0.193 0.000 0.997 426 E CA 1.207 57.490 56.400 -0.194 0.000 0.801 426 E CB -0.442 29.147 29.700 -0.185 0.000 0.746 426 E HN 0.447 nan 8.360 nan 0.000 0.450 427 L N 0.573 121.632 121.223 -0.272 0.000 2.109 427 L HA -0.122 4.266 4.340 0.079 0.000 0.207 427 L C 2.525 179.313 176.870 -0.137 0.000 1.086 427 L CA 0.851 55.539 54.840 -0.253 0.000 0.760 427 L CB -0.806 41.015 42.059 -0.397 0.000 0.910 427 L HN 0.114 nan 8.230 nan 0.000 0.437 428 L N -1.283 119.882 121.223 -0.097 0.000 2.043 428 L HA -0.215 4.172 4.340 0.079 0.000 0.212 428 L C 2.371 179.229 176.870 -0.020 0.000 1.075 428 L CA 1.566 56.389 54.840 -0.028 0.000 0.752 428 L CB -0.377 41.702 42.059 0.034 0.000 0.891 428 L HN 0.032 nan 8.230 nan 0.000 0.432 429 V N -0.396 119.498 119.914 -0.033 0.000 2.307 429 V HA -0.294 3.873 4.120 0.079 0.000 0.245 429 V C 2.481 178.559 176.094 -0.026 0.000 1.045 429 V CA 2.031 64.320 62.300 -0.017 0.000 1.024 429 V CB -0.488 31.319 31.823 -0.026 0.000 0.651 429 V HN 0.443 nan 8.190 nan 0.000 0.449 430 L N -1.115 120.077 121.223 -0.051 0.000 2.046 430 L HA -0.229 4.158 4.340 0.079 0.000 0.208 430 L C 2.495 179.345 176.870 -0.034 0.000 1.077 430 L CA 1.782 56.594 54.840 -0.046 0.000 0.747 430 L CB -0.450 41.568 42.059 -0.068 0.000 0.896 430 L HN 0.327 nan 8.230 nan 0.000 0.432 431 M N -1.306 118.271 119.600 -0.038 0.000 2.156 431 M HA -0.117 4.410 4.480 0.079 0.000 0.264 431 M C 2.188 178.480 176.300 -0.013 0.000 1.067 431 M CA 1.225 56.509 55.300 -0.027 0.000 1.131 431 M CB -0.268 32.313 32.600 -0.031 0.000 1.368 431 M HN 0.084 nan 8.290 nan 0.000 0.416 432 E N 0.700 120.895 120.200 -0.009 0.000 2.106 432 E HA -0.112 4.286 4.350 0.079 0.000 0.192 432 E C 1.682 178.283 176.600 0.002 0.000 0.984 432 E CA 0.987 57.384 56.400 -0.005 0.000 0.806 432 E CB -0.569 29.133 29.700 0.003 0.000 0.750 432 E HN 0.452 nan 8.360 nan 0.000 0.458 433 N N 1.294 119.999 118.700 0.008 0.000 2.094 433 N HA -0.186 4.601 4.740 0.079 0.000 0.191 433 N C 1.726 177.247 175.510 0.018 0.000 1.023 433 N CA 0.938 53.998 53.050 0.018 0.000 0.857 433 N CB -0.320 38.175 38.487 0.014 0.000 1.013 433 N HN 0.331 nan 8.380 nan 0.000 0.426 434 E N 0.899 121.104 120.200 0.008 0.000 2.038 434 E HA -0.164 4.233 4.350 0.079 0.000 0.195 434 E C 1.778 178.394 176.600 0.027 0.000 1.000 434 E CA 0.885 57.292 56.400 0.011 0.000 0.803 434 E CB 0.148 29.849 29.700 0.001 0.000 0.750 434 E HN 0.241 nan 8.360 nan 0.000 0.448 435 R N -0.180 120.332 120.500 0.021 0.000 2.091 435 R HA -0.110 4.277 4.340 0.079 0.000 0.238 435 R C 2.389 178.714 176.300 0.040 0.000 1.136 435 R CA 1.648 57.766 56.100 0.030 0.000 0.959 435 R CB -1.090 29.209 30.300 -0.002 0.000 0.856 435 R HN 0.240 nan 8.270 nan 0.000 0.437 436 T N 1.816 116.381 114.554 0.019 0.000 2.777 436 T HA -0.064 4.333 4.350 0.079 0.000 0.266 436 T C 1.850 176.582 174.700 0.055 0.000 1.040 436 T CA 0.787 62.895 62.100 0.014 0.000 1.141 436 T CB -0.099 68.784 68.868 0.024 0.000 0.868 436 T HN -0.030 nan 8.240 nan 0.000 0.444 437 L N 1.619 122.890 121.223 0.081 0.000 2.046 437 L HA -0.055 4.333 4.340 0.079 0.000 0.208 437 L C 2.157 179.066 176.870 0.064 0.000 1.077 437 L CA 1.645 56.538 54.840 0.088 0.000 0.747 437 L CB -0.988 41.095 42.059 0.040 0.000 0.896 437 L HN 0.192 nan 8.230 nan 0.000 0.432 438 D N -1.425 119.028 120.400 0.087 0.000 2.144 438 D HA -0.208 4.479 4.640 0.079 0.000 0.200 438 D C 2.084 178.435 176.300 0.085 0.000 0.978 438 D CA 0.808 54.901 54.000 0.156 0.000 0.833 438 D CB -0.203 40.730 40.800 0.222 0.000 0.961 438 D HN 0.244 nan 8.370 nan 0.000 0.470 439 F N 1.963 121.836 119.950 -0.127 0.000 2.095 439 F HA -0.236 4.338 4.527 0.079 0.000 0.298 439 F C 2.370 177.988 175.800 -0.303 0.000 1.104 439 F CA 1.634 59.486 58.000 -0.245 0.000 1.232 439 F CB -0.351 38.481 39.000 -0.281 0.000 0.987 439 F HN 0.027 nan 8.300 nan 0.000 0.475 440 H N -0.419 118.482 119.070 -0.281 0.000 2.319 440 H HA -0.168 4.435 4.556 0.079 0.000 0.299 440 H C 2.044 177.090 175.328 -0.470 0.000 1.092 440 H CA 1.739 57.550 56.048 -0.396 0.000 1.302 440 H CB -0.908 28.700 29.762 -0.257 0.000 1.373 440 H HN 0.296 nan 8.280 nan 0.000 0.497 441 D N 0.317 120.592 120.400 -0.209 0.000 2.106 441 D HA -0.161 4.526 4.640 0.079 0.000 0.191 441 D C 2.456 178.535 176.300 -0.369 0.000 0.997 441 D CA 1.780 55.638 54.000 -0.238 0.000 0.834 441 D CB -0.217 40.570 40.800 -0.022 0.000 0.956 441 D HN 0.257 nan 8.370 nan 0.000 0.448 442 S N -0.466 114.881 115.700 -0.589 0.000 2.382 442 S HA -0.150 4.368 4.470 0.079 0.000 0.228 442 S C 1.806 176.011 174.600 -0.658 0.000 1.027 442 S CA 1.279 58.898 58.200 -0.969 0.000 0.991 442 S CB -0.303 62.081 63.200 -1.362 0.000 0.823 442 S HN 0.220 nan 8.310 nan 0.000 0.469 443 N N 1.257 119.522 118.700 -0.723 0.000 2.120 443 N HA -0.066 4.722 4.740 0.079 0.000 0.188 443 N C 1.854 176.936 175.510 -0.714 0.000 1.024 443 N CA 1.502 54.089 53.050 -0.772 0.000 0.852 443 N CB -0.949 36.877 38.487 -1.102 0.000 1.003 443 N HN 0.318 nan 8.380 nan 0.000 0.424 444 V N 1.746 121.222 119.914 -0.729 0.000 2.255 444 V HA -0.264 3.904 4.120 0.079 0.000 0.247 444 V C 2.485 178.459 176.094 -0.200 0.000 1.051 444 V CA 1.831 63.864 62.300 -0.444 0.000 1.018 444 V CB -0.553 31.036 31.823 -0.391 0.000 0.641 444 V HN 0.300 nan 8.190 nan 0.000 0.445 445 K N 1.075 121.363 120.400 -0.187 0.000 2.044 445 K HA -0.226 4.142 4.320 0.079 0.000 0.210 445 K C 1.817 178.466 176.600 0.083 0.000 1.049 445 K CA 2.200 58.504 56.287 0.029 0.000 0.927 445 K CB -0.492 32.033 32.500 0.042 0.000 0.713 445 K HN 0.457 nan 8.250 nan 0.000 0.443 446 N N 0.430 119.088 118.700 -0.070 0.000 2.223 446 N HA -0.136 4.652 4.740 0.079 0.000 0.185 446 N C 1.544 177.067 175.510 0.022 0.000 1.016 446 N CA 1.072 54.105 53.050 -0.029 0.000 0.863 446 N CB -0.331 38.091 38.487 -0.109 0.000 0.983 446 N HN 0.175 nan 8.380 nan 0.000 0.429 447 L N 0.318 121.535 121.223 -0.009 0.000 2.027 447 L HA -0.123 4.264 4.340 0.079 0.000 0.206 447 L C 2.136 179.101 176.870 0.159 0.000 1.074 447 L CA 1.490 56.357 54.840 0.044 0.000 0.745 447 L CB -1.192 40.847 42.059 -0.033 0.000 0.898 447 L HN 0.145 nan 8.230 nan 0.000 0.433 448 Y N 0.408 120.782 120.300 0.123 0.000 2.128 448 Y HA -0.298 4.299 4.550 0.079 0.000 0.284 448 Y C 2.281 178.335 175.900 0.258 0.000 1.154 448 Y CA 2.257 60.518 58.100 0.269 0.000 1.149 448 Y CB -0.254 38.406 38.460 0.333 0.000 0.976 448 Y HN 0.321 nan 8.280 nan 0.000 0.505 449 D N 0.107 120.669 120.400 0.271 0.000 2.144 449 D HA -0.182 4.506 4.640 0.079 0.000 0.200 449 D C 2.095 178.408 176.300 0.021 0.000 0.978 449 D CA 1.242 55.325 54.000 0.138 0.000 0.833 449 D CB -0.352 40.545 40.800 0.160 0.000 0.961 449 D HN 0.378 nan 8.370 nan 0.000 0.470 450 K N 0.947 121.369 120.400 0.036 0.000 2.044 450 K HA -0.157 4.210 4.320 0.079 0.000 0.210 450 K C 1.954 178.519 176.600 -0.058 0.000 1.049 450 K CA 1.127 57.422 56.287 0.014 0.000 0.927 450 K CB -0.057 32.477 32.500 0.057 0.000 0.713 450 K HN -0.030 nan 8.250 nan 0.000 0.443 451 V N 1.123 120.967 119.914 -0.116 0.000 2.323 451 V HA -0.192 3.975 4.120 0.079 0.000 0.244 451 V C 2.598 178.341 176.094 -0.585 0.000 1.041 451 V CA 1.976 64.066 62.300 -0.351 0.000 1.025 451 V CB -0.594 30.978 31.823 -0.418 0.000 0.656 451 V HN 0.420 nan 8.190 nan 0.000 0.451 452 R N -0.135 120.075 120.500 -0.484 0.000 2.091 452 R HA -0.167 4.220 4.340 0.079 0.000 0.238 452 R C 2.194 178.389 176.300 -0.176 0.000 1.136 452 R CA 1.923 57.844 56.100 -0.299 0.000 0.959 452 R CB -0.219 30.059 30.300 -0.035 0.000 0.856 452 R HN 0.425 nan 8.270 nan 0.000 0.437 453 M N -0.152 119.376 119.600 -0.119 0.000 2.419 453 M HA -0.082 4.445 4.480 0.079 0.000 0.264 453 M C 2.096 178.351 176.300 -0.075 0.000 1.082 453 M CA 1.236 56.494 55.300 -0.069 0.000 1.119 453 M CB 0.107 32.690 32.600 -0.029 0.000 1.398 453 M HN 0.253 nan 8.290 nan 0.000 0.453 454 Q N 0.548 120.284 119.800 -0.105 0.000 1.994 454 Q HA -0.043 4.344 4.340 0.079 0.000 0.198 454 Q C 2.090 178.068 176.000 -0.037 0.000 0.976 454 Q CA 1.175 56.956 55.803 -0.037 0.000 0.828 454 Q CB -0.016 28.683 28.738 -0.066 0.000 0.894 454 Q HN 0.500 nan 8.270 nan 0.000 0.432 455 L N 0.095 121.157 121.223 -0.268 0.000 2.093 455 L HA -0.118 4.269 4.340 0.079 0.000 0.208 455 L C 1.068 177.984 176.870 0.075 0.000 1.085 455 L CA 0.622 55.326 54.840 -0.227 0.000 0.755 455 L CB -0.475 41.288 42.059 -0.493 0.000 0.904 455 L HN 0.272 nan 8.230 nan 0.000 0.435 456 R N 0.309 120.795 120.500 -0.023 0.000 3.750 456 R HA -0.293 4.094 4.340 0.079 0.000 0.495 456 R C 0.988 177.373 176.300 0.142 0.000 0.241 456 R CA 1.779 57.886 56.100 0.012 0.000 1.551 456 R CB -1.354 28.856 30.300 -0.151 0.000 0.956 456 R HN 0.494 nan 8.270 nan 0.000 0.584 457 D N 0.503 121.041 120.400 0.230 0.000 2.328 457 D HA 0.006 4.693 4.640 0.079 0.000 0.226 457 D C 0.623 177.171 176.300 0.414 0.000 1.066 457 D CA 0.392 54.564 54.000 0.286 0.000 0.861 457 D CB -0.365 40.557 40.800 0.204 0.000 0.912 457 D HN 0.258 nan 8.370 nan 0.000 0.521 458 N N -0.299 118.703 118.700 0.503 0.000 2.571 458 N HA 0.043 4.831 4.740 0.079 0.000 0.189 458 N C -0.503 175.283 175.510 0.460 0.000 1.154 458 N CA 0.256 53.629 53.050 0.537 0.000 0.907 458 N CB 0.566 39.429 38.487 0.627 0.000 0.977 458 N HN 0.133 nan 8.380 nan 0.000 0.449 459 V N -0.516 119.578 119.914 0.300 0.000 3.178 459 V HA 0.245 4.412 4.120 0.079 0.000 0.302 459 V C -0.440 175.676 176.094 0.037 0.000 1.262 459 V CA -1.212 61.075 62.300 -0.020 0.000 1.030 459 V CB 3.195 34.807 31.823 -0.351 0.000 1.074 459 V HN -0.161 nan 8.190 nan 0.000 0.438 460 K N 1.585 121.860 120.400 -0.209 0.000 2.138 460 K HA 0.515 4.882 4.320 0.079 0.000 0.263 460 K C -0.388 176.188 176.600 -0.040 0.000 0.965 460 K CA -0.485 55.758 56.287 -0.073 0.000 0.868 460 K CB 1.275 33.653 32.500 -0.203 0.000 1.083 460 K HN 0.742 nan 8.250 nan 0.000 0.443 461 E N 3.931 124.121 120.200 -0.017 0.000 2.180 461 E HA 0.045 4.442 4.350 0.079 0.000 0.283 461 E C 0.128 176.653 176.600 -0.124 0.000 1.061 461 E CA -0.293 56.022 56.400 -0.142 0.000 0.861 461 E CB 0.799 30.448 29.700 -0.084 0.000 1.056 461 E HN 0.388 nan 8.360 nan 0.000 0.407 462 L N 2.737 123.863 121.223 -0.161 0.000 2.529 462 L HA 0.207 4.594 4.340 0.079 0.000 0.223 462 L C 0.885 177.712 176.870 -0.071 0.000 1.113 462 L CA 1.065 55.850 54.840 -0.092 0.000 0.861 462 L CB -0.546 41.468 42.059 -0.075 0.000 1.012 462 L HN 0.787 nan 8.230 nan 0.000 0.461 463 G N -0.396 108.349 108.800 -0.092 0.000 2.712 463 G HA2 -0.214 3.793 3.960 0.079 0.000 0.683 463 G HA3 -0.214 3.793 3.960 0.079 0.000 0.683 463 G C 0.266 175.162 174.900 -0.006 0.000 1.320 463 G CA -0.238 44.829 45.100 -0.055 0.000 0.847 463 G HN 0.224 nan 8.290 nan 0.000 0.553 464 N N -0.797 117.929 118.700 0.044 0.000 2.708 464 N HA 0.061 4.848 4.740 0.079 0.000 0.249 464 N C 1.762 177.331 175.510 0.098 0.000 1.097 464 N CA 3.164 56.256 53.050 0.069 0.000 0.710 464 N CB -1.052 37.464 38.487 0.049 0.000 1.032 464 N HN 2.712 nan 8.380 nan 0.000 0.551 465 G N -2.400 106.478 108.800 0.130 0.000 2.160 465 G HA2 -0.304 3.703 3.960 0.079 0.000 0.251 465 G HA3 -0.304 3.703 3.960 0.079 0.000 0.251 465 G C 0.319 175.363 174.900 0.241 0.000 1.008 465 G CA 0.382 45.628 45.100 0.244 0.000 0.724 465 G HN 0.645 nan 8.290 nan 0.000 0.514 466 c N -0.491 118.133 118.600 0.041 0.000 2.435 466 c HA 0.849 5.467 4.570 0.079 0.000 0.333 466 c C -0.041 173.877 174.090 -0.286 0.000 1.202 466 c CA -0.808 55.529 56.329 0.013 0.000 1.830 466 c CB 0.777 43.324 42.510 0.063 0.000 2.326 466 c HN 0.319 nan 8.230 nan 0.000 0.507 467 F N 1.329 121.279 119.950 0.000 0.000 2.507 467 F HA 0.454 5.028 4.527 0.079 0.000 0.325 467 F C 0.165 175.819 175.800 -0.244 0.000 1.116 467 F CA -0.471 57.417 58.000 -0.186 0.000 0.930 467 F CB 1.158 39.937 39.000 -0.368 0.000 1.146 467 F HN 0.538 nan 8.300 nan 0.000 0.447 468 E N 3.270 123.399 120.200 -0.118 0.000 2.151 468 E HA 0.406 4.803 4.350 0.079 0.000 0.275 468 E C -1.257 175.151 176.600 -0.320 0.000 0.936 468 E CA -0.640 55.669 56.400 -0.152 0.000 0.777 468 E CB 0.892 30.516 29.700 -0.126 0.000 1.108 468 E HN 0.405 nan 8.360 nan 0.000 0.401 469 F N 2.977 122.819 119.950 -0.180 0.000 2.471 469 F HA 0.083 4.657 4.527 0.079 0.000 0.353 469 F C 0.554 176.208 175.800 -0.244 0.000 1.113 469 F CA -0.055 57.787 58.000 -0.263 0.000 1.262 469 F CB 0.448 39.213 39.000 -0.392 0.000 1.146 469 F HN 0.628 nan 8.300 nan 0.000 0.578 470 Y N 0.747 121.123 120.300 0.126 0.000 2.462 470 Y HA 0.090 4.687 4.550 0.079 0.000 0.293 470 Y C 0.130 176.160 175.900 0.218 0.000 1.195 470 Y CA -0.157 58.037 58.100 0.156 0.000 1.276 470 Y CB -1.109 37.454 38.460 0.172 0.000 1.082 470 Y HN 0.554 nan 8.280 nan 0.000 0.514 471 H N -3.740 115.520 119.070 0.317 0.000 3.017 471 H HA 0.449 5.052 4.556 0.079 0.000 0.346 471 H C -0.983 174.414 175.328 0.115 0.000 1.286 471 H CA -1.578 54.587 56.048 0.194 0.000 1.120 471 H CB 0.698 30.562 29.762 0.169 0.000 1.860 471 H HN -0.382 nan 8.280 nan 0.000 0.542 472 K N 1.011 121.544 120.400 0.222 0.000 2.451 472 K HA 0.220 4.587 4.320 0.079 0.000 0.280 472 K C -0.804 175.854 176.600 0.097 0.000 1.020 472 K CA -0.104 56.237 56.287 0.090 0.000 1.008 472 K CB 0.725 33.267 32.500 0.070 0.000 0.917 472 K HN 0.624 nan 8.250 nan 0.000 0.478 473 c N 5.096 123.596 118.600 -0.166 0.000 2.386 473 c HA 0.172 4.790 4.570 0.079 0.000 0.318 473 c C -0.394 173.575 174.090 -0.202 0.000 1.128 473 c CA -0.967 55.197 56.329 -0.275 0.000 1.438 473 c CB -0.532 41.424 42.510 -0.924 0.000 1.987 473 c HN 0.874 nan 8.230 nan 0.000 0.426 474 D N 2.693 123.025 120.400 -0.113 0.000 2.411 474 D HA 0.172 4.859 4.640 0.079 0.000 0.251 474 D C 0.839 177.067 176.300 -0.120 0.000 1.201 474 D CA -0.276 53.670 54.000 -0.090 0.000 0.996 474 D CB 0.610 41.374 40.800 -0.059 0.000 1.101 474 D HN 0.364 nan 8.370 nan 0.000 0.504 475 D N -0.849 119.487 120.400 -0.106 0.000 2.190 475 D HA -0.177 4.510 4.640 0.079 0.000 0.200 475 D C 1.535 177.754 176.300 -0.135 0.000 0.992 475 D CA 1.272 55.183 54.000 -0.149 0.000 0.854 475 D CB -0.063 40.676 40.800 -0.102 0.000 0.936 475 D HN 0.633 nan 8.370 nan 0.000 0.462 476 E N -0.073 120.070 120.200 -0.095 0.000 2.072 476 E HA -0.115 4.282 4.350 0.079 0.000 0.190 476 E C 2.030 178.585 176.600 -0.075 0.000 0.982 476 E CA 0.743 57.096 56.400 -0.078 0.000 0.803 476 E CB -0.477 29.186 29.700 -0.062 0.000 0.755 476 E HN 0.272 nan 8.360 nan 0.000 0.453 477 c N 0.202 118.756 118.600 -0.076 0.000 2.429 477 c HA -0.080 4.538 4.570 0.079 0.000 0.277 477 c C 2.457 176.525 174.090 -0.036 0.000 1.262 477 c CA 0.949 57.256 56.329 -0.036 0.000 1.733 477 c CB -0.923 41.571 42.510 -0.028 0.000 2.010 477 c HN 0.471 nan 8.230 nan 0.000 0.483 478 M N 1.324 120.840 119.600 -0.140 0.000 2.080 478 M HA -0.111 4.416 4.480 0.079 0.000 0.260 478 M C 1.886 178.080 176.300 -0.177 0.000 1.068 478 M CA 1.640 56.825 55.300 -0.190 0.000 1.109 478 M CB -1.779 30.619 32.600 -0.336 0.000 1.342 478 M HN 0.488 nan 8.290 nan 0.000 0.405 479 N N 0.935 119.540 118.700 -0.158 0.000 2.094 479 N HA -0.147 4.641 4.740 0.079 0.000 0.191 479 N C 1.831 177.296 175.510 -0.075 0.000 1.023 479 N CA 2.077 55.055 53.050 -0.121 0.000 0.857 479 N CB -0.580 37.855 38.487 -0.087 0.000 1.013 479 N HN 0.501 nan 8.380 nan 0.000 0.426 480 S N 0.089 115.772 115.700 -0.027 0.000 2.382 480 S HA -0.068 4.450 4.470 0.079 0.000 0.228 480 S C 2.198 176.838 174.600 0.067 0.000 1.027 480 S CA 1.160 59.378 58.200 0.030 0.000 0.991 480 S CB -0.723 62.508 63.200 0.051 0.000 0.823 480 S HN 0.059 nan 8.310 nan 0.000 0.469 481 V N 2.641 122.590 119.914 0.057 0.000 2.261 481 V HA -0.180 3.988 4.120 0.079 0.000 0.246 481 V C 2.696 178.712 176.094 -0.129 0.000 1.047 481 V CA 2.215 64.506 62.300 -0.016 0.000 1.015 481 V CB -0.737 31.049 31.823 -0.062 0.000 0.642 481 V HN 0.533 nan 8.190 nan 0.000 0.446 482 K N 1.206 121.438 120.400 -0.281 0.000 2.211 482 K HA -0.135 4.232 4.320 0.079 0.000 0.203 482 K C 1.457 178.016 176.600 -0.067 0.000 1.050 482 K CA 1.504 57.532 56.287 -0.432 0.000 0.945 482 K CB -0.280 31.882 32.500 -0.564 0.000 0.732 482 K HN 0.686 nan 8.250 nan 0.000 0.451 483 N N -0.762 117.922 118.700 -0.026 0.000 2.203 483 N HA 0.039 4.827 4.740 0.079 0.000 0.207 483 N C 0.678 176.216 175.510 0.047 0.000 1.130 483 N CA 0.579 53.648 53.050 0.032 0.000 0.861 483 N CB 0.855 39.354 38.487 0.020 0.000 1.005 483 N HN 0.142 nan 8.380 nan 0.000 0.507 484 G N -0.049 108.782 108.800 0.052 0.000 2.137 484 G HA2 -0.271 3.737 3.960 0.079 0.000 0.237 484 G HA3 -0.271 3.737 3.960 0.079 0.000 0.237 484 G C 0.338 175.283 174.900 0.075 0.000 1.002 484 G CA 0.656 45.796 45.100 0.067 0.000 0.702 484 G HN 0.817 nan 8.290 nan 0.000 0.515 485 T N -2.643 111.957 114.554 0.078 0.000 3.355 485 T HA 0.487 4.884 4.350 0.079 0.000 0.276 485 T C 0.311 175.065 174.700 0.090 0.000 1.003 485 T CA -0.347 61.793 62.100 0.067 0.000 0.943 485 T CB 0.140 69.026 68.868 0.030 0.000 1.158 485 T HN 0.791 nan 8.240 nan 0.000 0.513 486 Y N 2.067 122.377 120.300 0.016 0.000 2.497 486 Y HA 0.372 4.969 4.550 0.079 0.000 0.334 486 Y C -0.011 175.918 175.900 0.049 0.000 1.199 486 Y CA -0.409 57.711 58.100 0.033 0.000 1.425 486 Y CB 0.645 39.140 38.460 0.059 0.000 1.291 486 Y HN 0.176 nan 8.280 nan 0.000 0.562 487 D N 5.516 125.481 120.400 -0.724 0.000 2.443 487 D HA -0.002 4.685 4.640 0.079 0.000 0.221 487 D C 0.229 176.126 176.300 -0.673 0.000 1.097 487 D CA -0.075 53.618 54.000 -0.513 0.000 0.865 487 D CB 0.139 40.705 40.800 -0.390 0.000 1.034 487 D HN 0.750 nan 8.370 nan 0.000 0.511 488 Y N 4.877 124.984 120.300 -0.321 0.000 2.163 488 Y HA 0.075 4.672 4.550 0.079 0.000 0.288 488 Y C -1.495 174.306 175.900 -0.165 0.000 1.136 488 Y CA 0.304 58.369 58.100 -0.058 0.000 1.147 488 Y CB -0.955 37.610 38.460 0.174 0.000 0.987 488 Y HN 0.265 nan 8.280 nan 0.000 0.509 489 P HA -0.045 nan 4.420 nan 0.000 0.247 489 P C -0.247 176.611 177.300 -0.736 0.000 1.147 489 P CA 1.329 64.035 63.100 -0.658 0.000 0.964 489 P CB -0.280 31.238 31.700 -0.304 0.000 0.944 490 K N 3.224 123.030 120.400 -0.991 0.000 1.577 490 K HA -0.091 4.276 4.320 0.079 0.000 0.091 490 K C 0.412 176.688 176.600 -0.539 0.000 2.077 490 K CA 0.006 55.906 56.287 -0.645 0.000 0.857 490 K CB -1.092 31.068 32.500 -0.567 0.000 2.688 490 K HN 0.130 nan 8.250 nan 0.000 0.473 491 Y N 1.095 121.110 120.300 -0.475 0.000 2.736 491 Y HA 0.223 4.820 4.550 0.079 0.000 0.298 491 Y C -0.186 175.617 175.900 -0.162 0.000 1.156 491 Y CA 0.155 58.015 58.100 -0.401 0.000 1.384 491 Y CB -0.238 37.935 38.460 -0.478 0.000 0.976 491 Y HN -0.008 nan 8.280 nan 0.000 0.556 492 E N 1.119 121.330 120.200 0.018 0.000 2.291 492 E HA 0.146 4.544 4.350 0.079 0.000 0.276 492 E C -0.755 175.804 176.600 -0.069 0.000 0.896 492 E CA -0.787 55.639 56.400 0.042 0.000 0.774 492 E CB 1.413 31.185 29.700 0.120 0.000 1.227 492 E HN 0.584 nan 8.360 nan 0.000 0.413 493 E N 1.494 121.675 120.200 -0.032 0.000 2.467 493 E HA 0.135 4.533 4.350 0.079 0.000 0.264 493 E C 0.022 176.686 176.600 0.107 0.000 1.020 493 E CA 0.352 56.782 56.400 0.050 0.000 0.945 493 E CB 0.832 30.582 29.700 0.083 0.000 0.942 493 E HN 0.459 nan 8.360 nan 0.000 0.449 494 E N -0.279 119.997 120.200 0.127 0.000 1.143 494 E HA -0.124 4.273 4.350 0.079 0.000 0.207 494 E C 1.104 177.698 176.600 -0.010 0.000 1.025 494 E CA 0.883 57.368 56.400 0.143 0.000 0.914 494 E CB -1.084 28.712 29.700 0.160 0.000 4.858 494 E HN 0.466 nan 8.360 nan 0.000 0.607 495 S N 0.831 116.532 115.700 0.001 0.000 2.500 495 S HA -0.120 4.398 4.470 0.079 0.000 0.239 495 S C 1.761 176.334 174.600 -0.044 0.000 0.989 495 S CA 1.257 59.431 58.200 -0.043 0.000 0.951 495 S CB -0.134 63.060 63.200 -0.009 0.000 0.759 495 S HN 0.222 nan 8.310 nan 0.000 0.523 496 K N 1.441 121.844 120.400 0.004 0.000 2.366 496 K HA -0.079 4.288 4.320 0.079 0.000 0.202 496 K C 1.984 178.577 176.600 -0.012 0.000 1.045 496 K CA 1.025 57.338 56.287 0.044 0.000 0.934 496 K CB -0.595 31.986 32.500 0.134 0.000 0.746 496 K HN 0.563 nan 8.250 nan 0.000 0.470 497 A N 0.168 122.835 122.820 -0.256 0.000 2.015 497 A HA 0.124 4.492 4.320 0.079 0.000 0.219 497 A C 1.075 178.538 177.584 -0.201 0.000 1.163 497 A CA 1.306 53.007 52.037 -0.560 0.000 0.646 497 A CB -0.224 18.136 19.000 -1.066 0.000 0.806 497 A HN 0.398 nan 8.150 nan 0.000 0.448 498 A N 0.000 122.749 122.820 -0.118 0.000 2.254 498 A HA 0.000 4.367 4.320 0.079 0.000 0.244 498 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 498 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 498 A HN 0.000 nan 8.150 nan 0.000 0.486