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 3elp_1_B DATA FIRST_RESID 9 DATA SEQUENCE QGFLPHFQHF ATQAIHVGQX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXGNPTR NCLEKAVAAL DGAKYCLAFA SGLAATVTIT HLLKAGDQII DATA SEQUENCE CMDDVYGGTN RYFRQVASEF GLKISFVDCS KIKLLEAAIT PETKLVWIET DATA SEQUENCE PTNPTQKVID IEGCAHIVHK HGDIILVVDN TFMSPYFQRP LALGADISMY DATA SEQUENCE SATKYMNGHS DVVMGLVSVN CESLHNRLRF LQNSLGAVPS PIDCYLCNRG DATA SEQUENCE LKTLHVRMEK HFKNGMAVAQ FLESNPWVEK VIYPGLPSHP QHELVKRQCT DATA SEQUENCE GCTGMVTFYI KGTLQHAEIF LKNLKLFTLA ESLGGFESLA ELPAIMXXXX DATA SEQUENCE XXXXXXXXLG ISDTLIRLSV GLEDEEDLLE DLDQALKAAH P 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.050 176.000 0.083 0.000 1.003 9 Q CA 0.000 55.957 55.803 0.257 0.000 1.022 9 Q CB 0.000 28.880 28.738 0.236 0.000 1.108 10 G N 0.732 109.526 108.800 -0.011 0.000 5.068 10 G HA2 0.255 4.214 3.960 -0.002 0.000 0.218 10 G HA3 0.255 4.214 3.960 -0.002 0.000 0.218 10 G C -0.764 174.025 174.900 -0.185 0.000 0.891 10 G CA -0.343 44.689 45.100 -0.114 0.000 0.776 10 G HN 0.309 nan 8.290 nan 0.000 0.284 11 F N 0.893 120.772 119.950 -0.119 0.000 2.399 11 F HA 0.547 5.073 4.527 -0.002 0.000 0.313 11 F C 1.367 177.048 175.800 -0.198 0.000 1.202 11 F CA -0.709 57.183 58.000 -0.181 0.000 1.192 11 F CB 0.562 39.427 39.000 -0.225 0.000 1.256 11 F HN -0.156 nan 8.300 nan 0.000 0.558 12 L N 3.024 124.250 121.223 0.004 0.000 2.506 12 L HA 0.119 4.458 4.340 -0.002 0.000 0.281 12 L C -1.929 174.825 176.870 -0.193 0.000 1.228 12 L CA -1.737 53.052 54.840 -0.084 0.000 0.850 12 L CB -0.413 41.598 42.059 -0.080 0.000 1.110 12 L HN 0.322 nan 8.230 nan 0.000 0.496 13 P HA 0.030 nan 4.420 nan 0.000 0.272 13 P C -0.773 176.322 177.300 -0.342 0.000 1.230 13 P CA -0.224 62.748 63.100 -0.213 0.000 0.788 13 P CB 0.327 31.971 31.700 -0.093 0.000 0.949 14 H N 0.352 119.252 119.070 -0.283 0.000 2.928 14 H HA 0.065 4.619 4.556 -0.002 0.000 0.338 14 H C 0.243 175.378 175.328 -0.322 0.000 1.047 14 H CA -0.244 55.520 56.048 -0.474 0.000 1.435 14 H CB -0.242 29.322 29.762 -0.330 0.000 1.428 14 H HN 0.243 nan 8.280 nan 0.000 0.590 15 F N 1.871 121.790 119.950 -0.052 0.000 2.612 15 F HA -0.083 4.443 4.527 -0.002 0.000 0.389 15 F C 1.114 176.918 175.800 0.006 0.000 1.055 15 F CA 0.148 58.134 58.000 -0.024 0.000 1.232 15 F CB -0.130 38.875 39.000 0.009 0.000 1.044 15 F HN 0.479 nan 8.300 nan 0.000 0.560 16 Q N 2.711 122.567 119.800 0.094 0.000 2.337 16 Q HA 0.046 4.385 4.340 -0.002 0.000 0.270 16 Q C 0.361 176.237 176.000 -0.207 0.000 1.002 16 Q CA 0.442 56.113 55.803 -0.219 0.000 0.888 16 Q CB 0.134 28.543 28.738 -0.548 0.000 1.222 16 Q HN 0.849 nan 8.270 nan 0.000 0.400 17 H N -0.408 118.760 119.070 0.164 0.000 3.906 17 H HA -0.307 4.248 4.556 -0.002 0.000 0.179 17 H C 0.644 176.058 175.328 0.144 0.000 0.941 17 H CA 0.756 56.879 56.048 0.124 0.000 1.232 17 H CB -1.561 28.240 29.762 0.065 0.000 1.037 17 H HN 0.723 nan 8.280 nan 0.000 0.362 18 F N 1.701 121.740 119.950 0.148 0.000 2.037 18 F HA -0.354 4.172 4.527 -0.002 0.000 0.296 18 F C 2.650 178.466 175.800 0.027 0.000 1.132 18 F CA 2.678 60.746 58.000 0.114 0.000 1.211 18 F CB -0.659 38.453 39.000 0.186 0.000 0.951 18 F HN 0.288 nan 8.300 nan 0.000 0.503 19 A N -0.840 122.158 122.820 0.296 0.000 1.892 19 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 19 A C 2.141 179.685 177.584 -0.067 0.000 1.188 19 A CA 2.588 54.581 52.037 -0.072 0.000 0.631 19 A CB -1.520 17.487 19.000 0.011 0.000 0.822 19 A HN 0.533 nan 8.150 nan 0.000 0.447 20 T N 0.170 114.772 114.554 0.079 0.000 2.746 20 T HA -0.179 4.170 4.350 -0.002 0.000 0.267 20 T C 2.042 176.796 174.700 0.091 0.000 1.039 20 T CA 1.789 63.976 62.100 0.144 0.000 1.142 20 T CB -0.288 68.670 68.868 0.150 0.000 0.866 20 T HN 0.692 nan 8.240 nan 0.000 0.444 21 Q N 0.785 120.580 119.800 -0.009 0.000 2.079 21 Q HA 0.090 4.428 4.340 -0.002 0.000 0.200 21 Q C 2.762 178.665 176.000 -0.163 0.000 0.974 21 Q CA 1.226 56.982 55.803 -0.078 0.000 0.840 21 Q CB -0.331 28.331 28.738 -0.127 0.000 0.898 21 Q HN 0.536 nan 8.270 nan 0.000 0.430 22 A N 0.987 123.640 122.820 -0.279 0.000 1.933 22 A HA -0.157 4.161 4.320 -0.002 0.000 0.218 22 A C 2.013 179.468 177.584 -0.216 0.000 1.175 22 A CA 1.212 53.065 52.037 -0.306 0.000 0.628 22 A CB -0.463 18.300 19.000 -0.394 0.000 0.814 22 A HN 0.308 nan 8.150 nan 0.000 0.444 23 I N -2.179 118.265 120.570 -0.211 0.000 2.703 23 I HA -0.059 4.109 4.170 -0.002 0.000 0.259 23 I C 2.117 178.011 176.117 -0.371 0.000 1.151 23 I CA 0.740 61.868 61.300 -0.287 0.000 1.470 23 I CB -0.202 37.592 38.000 -0.343 0.000 1.112 23 I HN 0.376 nan 8.210 nan 0.000 0.437 24 H N -0.285 118.741 119.070 -0.072 0.000 2.604 24 H HA 0.260 4.815 4.556 -0.002 0.000 0.273 24 H C 0.638 175.931 175.328 -0.059 0.000 0.971 24 H CA 0.240 56.255 56.048 -0.055 0.000 1.249 24 H CB 0.486 30.220 29.762 -0.047 0.000 1.449 24 H HN -0.019 nan 8.280 nan 0.000 0.512 25 V N 1.978 121.904 119.914 0.020 0.000 2.425 25 V HA 0.158 4.276 4.120 -0.002 0.000 0.276 25 V C 1.358 177.437 176.094 -0.024 0.000 1.017 25 V CA 1.292 63.582 62.300 -0.017 0.000 1.062 25 V CB 0.219 32.007 31.823 -0.059 0.000 0.997 25 V HN 0.817 nan 8.190 nan 0.000 0.476 26 G N 3.547 112.342 108.800 -0.008 0.000 2.213 26 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.236 26 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.236 26 G C 0.253 175.158 174.900 0.008 0.000 0.991 26 G CA -0.118 44.979 45.100 -0.004 0.000 0.629 26 G HN 0.570 nan 8.290 nan 0.000 0.517 65 N N -1.118 117.572 118.700 -0.016 0.000 6.512 65 N HA -0.102 4.636 4.740 -0.002 0.000 0.413 65 N C -2.059 173.449 175.510 -0.003 0.000 1.124 65 N CA 0.177 53.221 53.050 -0.008 0.000 1.789 65 N CB -0.949 37.532 38.487 -0.010 0.000 0.749 65 N HN -0.014 nan 8.380 nan 0.000 0.431 66 P HA -0.314 nan 4.420 nan 0.000 0.222 66 P C 0.974 178.284 177.300 0.015 0.000 0.821 66 P CA 3.319 66.423 63.100 0.007 0.000 1.062 66 P CB -0.350 31.353 31.700 0.004 0.000 0.720 67 T N -1.156 113.411 114.554 0.023 0.000 2.684 67 T HA -0.292 4.056 4.350 -0.002 0.000 0.267 67 T C 1.836 176.558 174.700 0.036 0.000 1.032 67 T CA 2.107 64.236 62.100 0.048 0.000 1.155 67 T CB -0.615 68.289 68.868 0.060 0.000 0.857 67 T HN 0.218 nan 8.240 nan 0.000 0.457 68 R N 0.604 121.112 120.500 0.014 0.000 2.073 68 R HA -0.034 4.305 4.340 -0.002 0.000 0.229 68 R C 2.270 178.570 176.300 -0.000 0.000 1.120 68 R CA 1.425 57.524 56.100 -0.001 0.000 0.967 68 R CB -0.172 30.114 30.300 -0.024 0.000 0.862 68 R HN 0.373 nan 8.270 nan 0.000 0.436 69 N N -0.329 118.374 118.700 0.005 0.000 2.166 69 N HA -0.160 4.578 4.740 -0.002 0.000 0.186 69 N C 1.604 177.120 175.510 0.010 0.000 1.019 69 N CA 1.491 54.548 53.050 0.011 0.000 0.856 69 N CB -0.242 38.254 38.487 0.015 0.000 0.993 69 N HN 0.215 nan 8.380 nan 0.000 0.426 70 C N -0.394 118.912 119.300 0.011 0.000 2.457 70 C HA 0.134 4.592 4.460 -0.002 0.000 0.278 70 C C 2.542 177.529 174.990 -0.004 0.000 1.309 70 C CA -0.214 58.807 59.018 0.006 0.000 1.735 70 C CB -1.049 26.701 27.740 0.017 0.000 1.992 70 C HN 0.442 nan 8.230 nan 0.000 0.493 71 L N 1.618 122.842 121.223 0.001 0.000 2.046 71 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 71 L C 2.389 179.255 176.870 -0.006 0.000 1.077 71 L CA 1.970 56.807 54.840 -0.006 0.000 0.747 71 L CB -0.821 41.239 42.059 0.002 0.000 0.896 71 L HN 0.366 nan 8.230 nan 0.000 0.432 72 E N -0.616 119.585 120.200 0.002 0.000 2.110 72 E HA -0.224 4.124 4.350 -0.002 0.000 0.193 72 E C 2.135 178.732 176.600 -0.005 0.000 0.988 72 E CA 1.130 57.536 56.400 0.010 0.000 0.804 72 E CB -0.109 29.604 29.700 0.022 0.000 0.745 72 E HN 0.500 nan 8.360 nan 0.000 0.458 73 K N 0.614 121.005 120.400 -0.015 0.000 2.026 73 K HA -0.115 4.203 4.320 -0.002 0.000 0.208 73 K C 2.263 178.827 176.600 -0.059 0.000 1.048 73 K CA 1.015 57.279 56.287 -0.037 0.000 0.929 73 K CB -0.159 32.323 32.500 -0.031 0.000 0.713 73 K HN 0.038 nan 8.250 nan 0.000 0.439 74 A N 1.140 123.925 122.820 -0.059 0.000 1.841 74 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 74 A C 2.372 179.890 177.584 -0.109 0.000 1.199 74 A CA 1.795 53.777 52.037 -0.092 0.000 0.621 74 A CB -0.915 18.032 19.000 -0.087 0.000 0.835 74 A HN 0.086 nan 8.150 nan 0.000 0.445 75 V N 0.030 119.904 119.914 -0.067 0.000 2.469 75 V HA -0.255 3.864 4.120 -0.002 0.000 0.251 75 V C 3.022 179.082 176.094 -0.056 0.000 1.064 75 V CA 1.880 64.151 62.300 -0.049 0.000 1.066 75 V CB -1.353 30.485 31.823 0.025 0.000 0.667 75 V HN 0.646 nan 8.190 nan 0.000 0.461 76 A N 0.150 122.939 122.820 -0.052 0.000 1.908 76 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 76 A C 2.447 179.970 177.584 -0.101 0.000 1.181 76 A CA 2.258 54.254 52.037 -0.067 0.000 0.627 76 A CB -0.772 18.177 19.000 -0.085 0.000 0.818 76 A HN 0.580 nan 8.150 nan 0.000 0.445 77 A N -0.254 122.496 122.820 -0.117 0.000 1.873 77 A HA -0.014 4.304 4.320 -0.002 0.000 0.215 77 A C 2.125 179.620 177.584 -0.149 0.000 1.186 77 A CA 1.423 53.385 52.037 -0.127 0.000 0.616 77 A CB -0.613 18.310 19.000 -0.128 0.000 0.823 77 A HN 0.470 nan 8.150 nan 0.000 0.442 78 L N -0.452 120.642 121.223 -0.215 0.000 2.191 78 L HA -0.160 4.179 4.340 -0.002 0.000 0.212 78 L C 1.175 178.018 176.870 -0.045 0.000 1.103 78 L CA 1.287 55.971 54.840 -0.262 0.000 0.769 78 L CB -0.582 41.236 42.059 -0.401 0.000 0.908 78 L HN 0.320 nan 8.230 nan 0.000 0.438 79 D N 0.013 120.364 120.400 -0.082 0.000 2.339 79 D HA 0.082 4.721 4.640 -0.002 0.000 0.217 79 D C 1.350 177.562 176.300 -0.145 0.000 1.050 79 D CA 0.757 54.699 54.000 -0.097 0.000 0.856 79 D CB 0.365 41.132 40.800 -0.056 0.000 0.922 79 D HN 0.327 nan 8.370 nan 0.000 0.518 80 G N 0.900 109.616 108.800 -0.140 0.000 2.295 80 G HA2 -0.111 3.848 3.960 -0.002 0.000 0.287 80 G HA3 -0.111 3.848 3.960 -0.002 0.000 0.287 80 G C 0.257 175.089 174.900 -0.113 0.000 1.055 80 G CA 0.452 45.470 45.100 -0.138 0.000 0.922 80 G HN 0.569 nan 8.290 nan 0.000 0.503 81 A N -1.171 121.584 122.820 -0.109 0.000 2.384 81 A HA 0.877 5.196 4.320 -0.002 0.000 0.312 81 A C 0.979 178.450 177.584 -0.189 0.000 1.113 81 A CA 0.049 52.022 52.037 -0.107 0.000 0.779 81 A CB 0.991 19.957 19.000 -0.056 0.000 1.307 81 A HN 0.219 nan 8.150 nan 0.000 0.436 82 K N -0.512 119.717 120.400 -0.285 0.000 2.155 82 K HA 0.057 4.375 4.320 -0.002 0.000 0.203 82 K C -0.603 175.442 176.600 -0.925 0.000 1.052 82 K CA 1.428 57.323 56.287 -0.654 0.000 0.948 82 K CB -0.136 31.843 32.500 -0.868 0.000 0.728 82 K HN 0.656 nan 8.250 nan 0.000 0.448 83 Y N -1.718 118.472 120.300 -0.183 0.000 2.669 83 Y HA 0.513 5.062 4.550 -0.002 0.000 0.335 83 Y C -0.552 175.281 175.900 -0.112 0.000 1.116 83 Y CA -1.584 56.365 58.100 -0.252 0.000 1.081 83 Y CB 1.763 39.821 38.460 -0.669 0.000 1.297 83 Y HN -0.140 nan 8.280 nan 0.000 0.484 84 C N 1.603 120.976 119.300 0.122 0.000 3.113 84 C HA 0.777 5.236 4.460 -0.002 0.000 0.376 84 C C -2.276 172.796 174.990 0.135 0.000 1.077 84 C CA -0.708 58.383 59.018 0.122 0.000 1.253 84 C CB -0.133 27.648 27.740 0.069 0.000 1.637 84 C HN 0.691 nan 8.230 nan 0.000 0.535 85 L N 5.008 126.327 121.223 0.160 0.000 2.362 85 L HA 0.843 5.182 4.340 -0.002 0.000 0.275 85 L C 0.450 177.316 176.870 -0.007 0.000 0.998 85 L CA -0.196 54.676 54.840 0.054 0.000 0.820 85 L CB 1.537 43.651 42.059 0.092 0.000 1.270 85 L HN 0.886 nan 8.230 nan 0.000 0.415 86 A N 2.577 125.290 122.820 -0.178 0.000 2.301 86 A HA 0.895 5.213 4.320 -0.002 0.000 0.312 86 A C -0.995 176.359 177.584 -0.384 0.000 1.182 86 A CA -0.168 51.798 52.037 -0.119 0.000 0.826 86 A CB 0.326 19.291 19.000 -0.058 0.000 1.134 86 A HN 0.475 nan 8.150 nan 0.000 0.501 87 F N 0.248 120.203 119.950 0.007 0.000 2.631 87 F HA 0.580 5.105 4.527 -0.002 0.000 0.328 87 F C 1.455 177.243 175.800 -0.019 0.000 1.067 87 F CA 0.009 58.005 58.000 -0.007 0.000 0.969 87 F CB 1.643 40.636 39.000 -0.012 0.000 1.332 87 F HN 0.634 nan 8.300 nan 0.000 0.490 88 A N 0.446 123.371 122.820 0.175 0.000 1.917 88 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 88 A C 0.719 178.330 177.584 0.046 0.000 1.182 88 A CA 2.143 54.226 52.037 0.077 0.000 0.633 88 A CB -0.761 18.276 19.000 0.061 0.000 0.819 88 A HN 0.755 nan 8.150 nan 0.000 0.448 89 S N -4.856 110.873 115.700 0.049 0.000 2.596 89 S HA 0.556 5.024 4.470 -0.002 0.000 0.270 89 S C 0.915 175.498 174.600 -0.029 0.000 1.155 89 S CA 0.019 58.211 58.200 -0.013 0.000 0.827 89 S CB 1.045 64.217 63.200 -0.046 0.000 1.130 89 S HN 0.783 nan 8.310 nan 0.000 0.467 90 G N 0.282 109.039 108.800 -0.071 0.000 2.422 90 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.218 90 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.218 90 G C 1.153 175.978 174.900 -0.124 0.000 1.146 90 G CA 1.019 46.073 45.100 -0.076 0.000 0.769 90 G HN 0.719 nan 8.290 nan 0.000 0.547 91 L N 1.349 122.469 121.223 -0.173 0.000 2.046 91 L HA 0.158 4.497 4.340 -0.002 0.000 0.208 91 L C 2.981 179.706 176.870 -0.242 0.000 1.077 91 L CA 2.136 56.824 54.840 -0.254 0.000 0.747 91 L CB -0.723 41.183 42.059 -0.255 0.000 0.896 91 L HN 0.216 nan 8.230 nan 0.000 0.432 92 A N -0.373 122.346 122.820 -0.168 0.000 1.873 92 A HA -0.069 4.250 4.320 -0.002 0.000 0.215 92 A C 2.482 179.853 177.584 -0.355 0.000 1.186 92 A CA 1.794 53.728 52.037 -0.172 0.000 0.616 92 A CB -1.250 17.734 19.000 -0.026 0.000 0.823 92 A HN 0.579 nan 8.150 nan 0.000 0.442 93 A N -0.871 121.731 122.820 -0.364 0.000 1.917 93 A HA -0.146 4.173 4.320 -0.002 0.000 0.219 93 A C 2.315 179.648 177.584 -0.419 0.000 1.182 93 A CA 2.496 54.152 52.037 -0.634 0.000 0.633 93 A CB -1.416 17.443 19.000 -0.234 0.000 0.819 93 A HN 0.444 nan 8.150 nan 0.000 0.448 94 T N -0.377 114.022 114.554 -0.259 0.000 2.652 94 T HA -0.148 4.201 4.350 -0.002 0.000 0.267 94 T C 1.879 176.328 174.700 -0.418 0.000 1.039 94 T CA 1.690 63.612 62.100 -0.297 0.000 1.153 94 T CB -0.543 67.974 68.868 -0.585 0.000 0.863 94 T HN 0.154 nan 8.240 nan 0.000 0.428 95 V N 1.602 121.229 119.914 -0.479 0.000 2.332 95 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 95 V C 2.774 178.397 176.094 -0.785 0.000 1.055 95 V CA 2.168 64.111 62.300 -0.596 0.000 1.038 95 V CB -1.174 30.354 31.823 -0.491 0.000 0.651 95 V HN 0.580 nan 8.190 nan 0.000 0.450 96 T N 0.211 114.394 114.554 -0.617 0.000 2.684 96 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 96 T C 1.811 176.328 174.700 -0.305 0.000 1.036 96 T CA 1.822 63.623 62.100 -0.498 0.000 1.148 96 T CB -0.297 68.183 68.868 -0.647 0.000 0.863 96 T HN 0.363 nan 8.240 nan 0.000 0.436 97 I N 1.816 122.243 120.570 -0.238 0.000 2.286 97 I HA -0.179 3.989 4.170 -0.002 0.000 0.248 97 I C 2.894 178.999 176.117 -0.020 0.000 1.115 97 I CA 1.603 62.882 61.300 -0.035 0.000 1.392 97 I CB -0.714 37.375 38.000 0.149 0.000 1.065 97 I HN 0.419 nan 8.210 nan 0.000 0.418 98 T N -2.895 111.576 114.554 -0.137 0.000 3.072 98 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 98 T C 1.653 176.323 174.700 -0.050 0.000 1.127 98 T CA 0.875 62.917 62.100 -0.096 0.000 1.107 98 T CB -0.387 68.376 68.868 -0.174 0.000 0.910 98 T HN 0.299 nan 8.240 nan 0.000 0.513 99 H N 0.237 119.215 119.070 -0.154 0.000 2.547 99 H HA 0.300 4.855 4.556 -0.002 0.000 0.272 99 H C 1.577 176.883 175.328 -0.036 0.000 0.989 99 H CA -0.112 55.851 56.048 -0.141 0.000 1.214 99 H CB -0.143 29.524 29.762 -0.159 0.000 1.389 99 H HN 0.278 nan 8.280 nan 0.000 0.577 100 L N 0.079 121.365 121.223 0.106 0.000 2.362 100 L HA -0.019 4.320 4.340 -0.002 0.000 0.219 100 L C 0.839 177.754 176.870 0.075 0.000 1.134 100 L CA 0.908 55.801 54.840 0.088 0.000 0.807 100 L CB -0.445 41.663 42.059 0.080 0.000 0.927 100 L HN 0.094 nan 8.230 nan 0.000 0.447 101 L N -0.362 120.906 121.223 0.075 0.000 2.358 101 L HA 0.378 4.717 4.340 -0.002 0.000 0.268 101 L C 0.194 177.107 176.870 0.071 0.000 1.032 101 L CA -0.770 54.111 54.840 0.068 0.000 0.805 101 L CB 1.218 43.317 42.059 0.066 0.000 1.253 101 L HN 0.055 nan 8.230 nan 0.000 0.452 102 K N 0.609 121.047 120.400 0.063 0.000 2.281 102 K HA 0.769 5.087 4.320 -0.002 0.000 0.242 102 K C -0.592 176.049 176.600 0.068 0.000 0.971 102 K CA -0.856 55.470 56.287 0.064 0.000 0.834 102 K CB 1.822 34.350 32.500 0.048 0.000 1.181 102 K HN 0.539 nan 8.250 nan 0.000 0.435 103 A N 0.387 123.251 122.820 0.074 0.000 2.609 103 A HA 0.297 4.615 4.320 -0.002 0.000 0.232 103 A C 1.328 178.942 177.584 0.050 0.000 1.041 103 A CA 1.302 53.380 52.037 0.069 0.000 0.753 103 A CB -1.278 17.758 19.000 0.059 0.000 0.966 103 A HN 1.381 nan 8.150 nan 0.000 0.510 104 G N 1.443 110.271 108.800 0.046 0.000 2.241 104 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.244 104 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.244 104 G C 0.039 174.958 174.900 0.032 0.000 0.998 104 G CA 0.426 45.546 45.100 0.034 0.000 0.621 104 G HN 0.886 nan 8.290 nan 0.000 0.519 105 D N 0.732 121.155 120.400 0.039 0.000 2.339 105 D HA 0.465 5.103 4.640 -0.002 0.000 0.245 105 D C 0.453 176.770 176.300 0.027 0.000 1.115 105 D CA 0.193 54.214 54.000 0.035 0.000 0.917 105 D CB 1.107 41.933 40.800 0.043 0.000 1.192 105 D HN 0.489 nan 8.370 nan 0.000 0.428 106 Q N 1.164 120.974 119.800 0.016 0.000 2.301 106 Q HA 0.629 4.968 4.340 -0.002 0.000 0.267 106 Q C -1.357 174.638 176.000 -0.008 0.000 1.035 106 Q CA -0.800 55.001 55.803 -0.003 0.000 0.856 106 Q CB 1.969 30.700 28.738 -0.011 0.000 1.337 106 Q HN 0.582 nan 8.270 nan 0.000 0.450 107 I N 3.455 124.000 120.570 -0.042 0.000 2.569 107 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 107 I C -1.537 174.497 176.117 -0.139 0.000 1.088 107 I CA -0.997 60.272 61.300 -0.052 0.000 1.047 107 I CB 1.408 39.396 38.000 -0.021 0.000 1.237 107 I HN 0.593 nan 8.210 nan 0.000 0.421 108 I N 6.735 127.241 120.570 -0.107 0.000 2.385 108 I HA 0.377 4.546 4.170 -0.002 0.000 0.294 108 I C -0.278 175.746 176.117 -0.157 0.000 0.988 108 I CA -0.421 60.789 61.300 -0.150 0.000 1.265 108 I CB 1.144 39.100 38.000 -0.073 0.000 1.388 108 I HN 0.603 nan 8.210 nan 0.000 0.480 109 C N 6.266 125.413 119.300 -0.255 0.000 2.563 109 C HA 0.441 4.900 4.460 -0.002 0.000 0.314 109 C C 0.463 175.469 174.990 0.026 0.000 1.199 109 C CA -0.822 58.092 59.018 -0.173 0.000 1.564 109 C CB 1.794 29.255 27.740 -0.465 0.000 2.173 109 C HN 0.687 nan 8.230 nan 0.000 0.485 110 M N 2.975 122.633 119.600 0.096 0.000 2.303 110 M HA 0.067 4.546 4.480 -0.002 0.000 0.350 110 M C 0.090 176.494 176.300 0.173 0.000 1.518 110 M CA -0.003 55.369 55.300 0.120 0.000 1.070 110 M CB -0.602 32.079 32.600 0.134 0.000 1.910 110 M HN 0.797 nan 8.290 nan 0.000 0.458 111 D N 3.704 124.201 120.400 0.162 0.000 2.346 111 D HA -0.028 4.611 4.640 -0.002 0.000 0.267 111 D C -0.730 175.592 176.300 0.037 0.000 1.320 111 D CA 0.122 54.205 54.000 0.139 0.000 0.951 111 D CB 0.094 40.949 40.800 0.091 0.000 1.079 111 D HN 0.407 nan 8.370 nan 0.000 0.509 112 D N 3.814 124.230 120.400 0.027 0.000 2.402 112 D HA -0.023 4.616 4.640 -0.002 0.000 0.235 112 D C 1.002 177.250 176.300 -0.087 0.000 1.226 112 D CA -0.380 53.633 54.000 0.023 0.000 0.918 112 D CB 0.876 41.743 40.800 0.112 0.000 1.043 112 D HN 0.210 nan 8.370 nan 0.000 0.506 113 V N 5.030 124.845 119.914 -0.165 0.000 2.239 113 V HA -0.164 3.955 4.120 -0.002 0.000 0.242 113 V C 1.042 176.931 176.094 -0.341 0.000 1.038 113 V CA 1.496 63.582 62.300 -0.356 0.000 1.002 113 V CB -0.526 30.930 31.823 -0.611 0.000 0.641 113 V HN 0.669 nan 8.190 nan 0.000 0.449 114 Y N 0.734 121.042 120.300 0.012 0.000 2.482 114 Y HA 0.421 4.970 4.550 -0.002 0.000 0.270 114 Y C 1.827 177.741 175.900 0.022 0.000 1.152 114 Y CA -0.068 58.039 58.100 0.011 0.000 1.292 114 Y CB -0.321 38.142 38.460 0.006 0.000 1.070 114 Y HN 0.433 nan 8.280 nan 0.000 0.528 115 G N -0.069 108.816 108.800 0.143 0.000 2.447 115 G HA2 0.247 4.206 3.960 -0.002 0.000 0.269 115 G HA3 0.247 4.206 3.960 -0.002 0.000 0.269 115 G C 1.204 176.186 174.900 0.136 0.000 1.455 115 G CA 0.199 45.383 45.100 0.140 0.000 1.061 115 G HN 0.316 nan 8.290 nan 0.000 0.545 116 G N -1.436 107.465 108.800 0.169 0.000 2.727 116 G HA2 0.241 4.200 3.960 -0.002 0.000 0.203 116 G HA3 0.241 4.200 3.960 -0.002 0.000 0.203 116 G C 1.195 176.238 174.900 0.238 0.000 1.117 116 G CA 1.178 46.389 45.100 0.185 0.000 0.817 116 G HN 1.032 nan 8.290 nan 0.000 0.553 117 T N -1.514 113.216 114.554 0.294 0.000 2.576 117 T HA 0.084 4.433 4.350 -0.002 0.000 0.351 117 T C 0.938 175.799 174.700 0.268 0.000 1.066 117 T CA 1.255 63.595 62.100 0.399 0.000 1.046 117 T CB 0.639 69.751 68.868 0.407 0.000 0.999 117 T HN 0.537 nan 8.240 nan 0.000 0.544 118 N N -0.594 118.325 118.700 0.366 0.000 2.683 118 N HA -0.249 4.489 4.740 -0.002 0.000 0.188 118 N C 1.620 177.215 175.510 0.142 0.000 1.509 118 N CA 0.992 54.112 53.050 0.118 0.000 2.533 118 N CB -0.915 37.359 38.487 -0.355 0.000 0.965 118 N HN 0.858 nan 8.380 nan 0.000 0.576 119 R N 0.908 121.431 120.500 0.037 0.000 2.075 119 R HA -0.002 4.337 4.340 -0.002 0.000 0.232 119 R C 0.744 176.978 176.300 -0.109 0.000 1.126 119 R CA 1.089 57.126 56.100 -0.105 0.000 0.963 119 R CB -0.676 29.460 30.300 -0.273 0.000 0.858 119 R HN 0.237 nan 8.270 nan 0.000 0.435 120 Y N -0.146 120.193 120.300 0.065 0.000 2.188 120 Y HA 0.115 4.663 4.550 -0.002 0.000 0.360 120 Y C 0.987 176.937 175.900 0.084 0.000 1.324 120 Y CA -0.096 57.981 58.100 -0.039 0.000 1.726 120 Y CB 0.017 38.359 38.460 -0.195 0.000 1.536 120 Y HN -0.094 nan 8.280 nan 0.000 0.628 121 F N -2.036 117.978 119.950 0.108 0.000 2.551 121 F HA -0.446 4.080 4.527 -0.002 0.000 0.704 121 F C 2.137 177.983 175.800 0.076 0.000 0.486 121 F CA 1.892 59.907 58.000 0.024 0.000 0.741 121 F CB -1.262 37.782 39.000 0.075 0.000 1.617 121 F HN 0.442 nan 8.300 nan 0.000 0.268 122 R N 0.469 121.188 120.500 0.365 0.000 2.073 122 R HA -0.120 4.218 4.340 -0.002 0.000 0.234 122 R C 1.996 178.378 176.300 0.137 0.000 1.134 122 R CA 2.218 58.466 56.100 0.247 0.000 0.952 122 R CB -0.331 30.112 30.300 0.238 0.000 0.850 122 R HN 0.631 nan 8.270 nan 0.000 0.433 123 Q N -0.798 119.054 119.800 0.087 0.000 2.224 123 Q HA -0.101 4.237 4.340 -0.002 0.000 0.203 123 Q C 1.963 178.020 176.000 0.095 0.000 0.970 123 Q CA 1.394 57.224 55.803 0.046 0.000 0.865 123 Q CB 0.205 28.936 28.738 -0.013 0.000 0.922 123 Q HN 0.217 nan 8.270 nan 0.000 0.445 124 V N 0.432 120.420 119.914 0.124 0.000 2.649 124 V HA -0.129 3.990 4.120 -0.002 0.000 0.248 124 V C 2.089 178.345 176.094 0.270 0.000 1.054 124 V CA 1.515 63.936 62.300 0.201 0.000 1.073 124 V CB -0.495 31.351 31.823 0.037 0.000 0.699 124 V HN 0.348 nan 8.190 nan 0.000 0.463 125 A N -0.539 122.389 122.820 0.180 0.000 1.872 125 A HA -0.175 4.144 4.320 -0.002 0.000 0.214 125 A C 2.530 180.198 177.584 0.140 0.000 1.187 125 A CA 1.857 53.989 52.037 0.159 0.000 0.614 125 A CB -0.793 18.273 19.000 0.110 0.000 0.826 125 A HN 0.451 nan 8.150 nan 0.000 0.442 126 S N -0.146 115.616 115.700 0.103 0.000 2.368 126 S HA -0.211 4.257 4.470 -0.002 0.000 0.226 126 S C 1.096 175.711 174.600 0.025 0.000 1.044 126 S CA 1.557 59.791 58.200 0.055 0.000 1.062 126 S CB -0.374 62.847 63.200 0.035 0.000 0.931 126 S HN 0.706 nan 8.310 nan 0.000 0.440 127 E N -1.352 118.851 120.200 0.005 0.000 2.349 127 E HA 0.243 4.592 4.350 -0.002 0.000 0.262 127 E C -0.159 176.403 176.600 -0.063 0.000 1.088 127 E CA -0.132 56.157 56.400 -0.185 0.000 0.899 127 E CB 0.126 29.614 29.700 -0.353 0.000 1.044 127 E HN 0.448 nan 8.360 nan 0.000 0.420 128 F N 0.672 120.648 119.950 0.043 0.000 2.825 128 F HA -0.236 4.289 4.527 -0.002 0.000 0.358 128 F C 1.025 176.850 175.800 0.041 0.000 0.639 128 F CA 0.582 58.613 58.000 0.053 0.000 1.153 128 F CB -1.857 37.206 39.000 0.105 0.000 1.610 128 F HN 0.811 nan 8.300 nan 0.000 0.305 129 G N 1.665 110.542 108.800 0.127 0.000 2.369 129 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.286 129 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.286 129 G C -0.293 174.667 174.900 0.100 0.000 0.938 129 G CA 0.584 45.737 45.100 0.089 0.000 1.271 129 G HN 0.528 nan 8.290 nan 0.000 0.488 130 L N -0.680 120.609 121.223 0.110 0.000 2.319 130 L HA 0.683 5.021 4.340 -0.002 0.000 0.267 130 L C 0.307 177.208 176.870 0.053 0.000 1.011 130 L CA -1.513 53.377 54.840 0.084 0.000 0.818 130 L CB 1.927 44.045 42.059 0.097 0.000 1.316 130 L HN 0.150 nan 8.230 nan 0.000 0.432 131 K N 2.253 122.671 120.400 0.029 0.000 2.248 131 K HA 0.529 4.847 4.320 -0.002 0.000 0.281 131 K C -1.175 175.408 176.600 -0.029 0.000 1.054 131 K CA 0.078 56.369 56.287 0.006 0.000 0.903 131 K CB 0.730 33.232 32.500 0.003 0.000 1.077 131 K HN 0.506 nan 8.250 nan 0.000 0.474 132 I N 2.327 122.863 120.570 -0.055 0.000 2.648 132 I HA 0.446 4.615 4.170 -0.002 0.000 0.304 132 I C -0.960 175.014 176.117 -0.238 0.000 1.009 132 I CA -0.488 60.708 61.300 -0.174 0.000 1.114 132 I CB 1.964 39.848 38.000 -0.192 0.000 1.293 132 I HN 0.714 nan 8.210 nan 0.000 0.449 133 S N 5.067 120.520 115.700 -0.411 0.000 2.546 133 S HA 0.608 5.077 4.470 -0.002 0.000 0.272 133 S C -1.423 172.864 174.600 -0.522 0.000 1.140 133 S CA -0.449 57.562 58.200 -0.315 0.000 0.920 133 S CB 0.881 63.998 63.200 -0.139 0.000 1.083 133 S HN 0.326 nan 8.310 nan 0.000 0.476 134 F N 3.060 122.990 119.950 -0.033 0.000 2.427 134 F HA 0.687 5.212 4.527 -0.002 0.000 0.346 134 F C -0.031 175.751 175.800 -0.030 0.000 1.120 134 F CA -0.584 57.389 58.000 -0.044 0.000 1.033 134 F CB 1.969 40.942 39.000 -0.045 0.000 1.126 134 F HN 0.284 nan 8.300 nan 0.000 0.462 135 V N 1.727 121.712 119.914 0.119 0.000 2.789 135 V HA 0.218 4.337 4.120 -0.002 0.000 0.311 135 V C -0.590 175.544 176.094 0.066 0.000 1.073 135 V CA -0.977 61.364 62.300 0.068 0.000 0.921 135 V CB 2.107 33.945 31.823 0.025 0.000 1.009 135 V HN 0.581 nan 8.190 nan 0.000 0.426 136 D N 2.090 122.519 120.400 0.048 0.000 2.671 136 D HA 0.058 4.697 4.640 -0.002 0.000 0.228 136 D C 1.224 177.544 176.300 0.034 0.000 1.102 136 D CA -0.074 53.949 54.000 0.039 0.000 1.044 136 D CB -0.228 40.587 40.800 0.025 0.000 1.113 136 D HN 0.643 nan 8.370 nan 0.000 0.480 137 C N 0.748 120.071 119.300 0.037 0.000 2.385 137 C HA -0.138 4.321 4.460 -0.002 0.000 0.312 137 C C 2.486 177.491 174.990 0.025 0.000 1.472 137 C CA 0.965 59.999 59.018 0.026 0.000 1.775 137 C CB -2.030 25.724 27.740 0.023 0.000 1.662 137 C HN 0.607 nan 8.230 nan 0.000 0.583 138 S N -0.726 114.994 115.700 0.032 0.000 2.489 138 S HA 0.006 4.475 4.470 -0.002 0.000 0.228 138 S C 0.593 175.207 174.600 0.023 0.000 0.995 138 S CA 0.843 59.062 58.200 0.033 0.000 0.934 138 S CB -0.066 63.160 63.200 0.043 0.000 0.771 138 S HN 0.514 nan 8.310 nan 0.000 0.522 139 K N 1.756 122.168 120.400 0.020 0.000 2.360 139 K HA 0.452 4.771 4.320 -0.002 0.000 0.235 139 K C 0.697 177.304 176.600 0.012 0.000 1.077 139 K CA -0.403 55.893 56.287 0.015 0.000 1.035 139 K CB 0.132 32.641 32.500 0.015 0.000 1.623 139 K HN 0.314 nan 8.250 nan 0.000 0.462 140 I N 0.911 121.486 120.570 0.009 0.000 2.181 140 I HA -0.438 3.731 4.170 -0.002 0.000 0.247 140 I C 1.919 178.043 176.117 0.012 0.000 1.081 140 I CA 1.588 62.892 61.300 0.007 0.000 1.340 140 I CB -0.196 37.806 38.000 0.004 0.000 1.036 140 I HN 0.408 nan 8.210 nan 0.000 0.417 141 K N 0.585 120.992 120.400 0.013 0.000 2.103 141 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 141 K C 2.160 178.767 176.600 0.012 0.000 1.048 141 K CA 1.262 57.557 56.287 0.014 0.000 0.930 141 K CB -0.264 32.244 32.500 0.013 0.000 0.716 141 K HN 0.383 nan 8.250 nan 0.000 0.444 142 L N 0.983 122.213 121.223 0.011 0.000 2.201 142 L HA -0.151 4.188 4.340 -0.002 0.000 0.212 142 L C 2.234 179.109 176.870 0.010 0.000 1.105 142 L CA 0.300 55.146 54.840 0.011 0.000 0.775 142 L CB -0.051 42.016 42.059 0.014 0.000 0.913 142 L HN 0.144 nan 8.230 nan 0.000 0.440 143 L N -0.526 120.702 121.223 0.009 0.000 2.044 143 L HA -0.159 4.179 4.340 -0.002 0.000 0.205 143 L C 2.442 179.315 176.870 0.005 0.000 1.075 143 L CA 1.687 56.529 54.840 0.005 0.000 0.747 143 L CB -0.709 41.350 42.059 0.001 0.000 0.903 143 L HN 0.156 nan 8.230 nan 0.000 0.435 144 E N 0.208 120.415 120.200 0.011 0.000 2.086 144 E HA -0.326 4.023 4.350 -0.002 0.000 0.205 144 E C 2.114 178.717 176.600 0.004 0.000 1.027 144 E CA 1.799 58.208 56.400 0.015 0.000 0.830 144 E CB -0.535 29.178 29.700 0.021 0.000 0.751 144 E HN 0.622 nan 8.360 nan 0.000 0.456 145 A N 1.030 123.852 122.820 0.003 0.000 1.978 145 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 145 A C 2.348 179.929 177.584 -0.005 0.000 1.170 145 A CA 2.230 54.266 52.037 -0.002 0.000 0.636 145 A CB -0.462 18.538 19.000 0.001 0.000 0.810 145 A HN 0.301 nan 8.150 nan 0.000 0.448 146 A N -0.527 122.291 122.820 -0.004 0.000 2.016 146 A HA 0.223 4.542 4.320 -0.002 0.000 0.217 146 A C 0.991 178.568 177.584 -0.012 0.000 1.162 146 A CA 0.134 52.166 52.037 -0.008 0.000 0.662 146 A CB -0.339 18.655 19.000 -0.010 0.000 0.812 146 A HN 0.378 nan 8.150 nan 0.000 0.450 147 I N 1.512 122.077 120.570 -0.008 0.000 2.845 147 I HA 0.034 4.202 4.170 -0.002 0.000 0.296 147 I C 0.311 176.421 176.117 -0.012 0.000 1.216 147 I CA 1.146 62.443 61.300 -0.005 0.000 1.438 147 I CB -0.492 37.511 38.000 0.005 0.000 1.342 147 I HN 0.073 nan 8.210 nan 0.000 0.577 148 T N 7.298 121.848 114.554 -0.008 0.000 2.883 148 T HA 0.320 4.669 4.350 -0.002 0.000 0.296 148 T C -1.812 172.887 174.700 -0.001 0.000 1.117 148 T CA -0.858 61.236 62.100 -0.009 0.000 1.006 148 T CB 2.246 71.108 68.868 -0.009 0.000 1.191 148 T HN 0.256 nan 8.240 nan 0.000 0.508 149 P HA -0.065 nan 4.420 nan 0.000 0.216 149 P C 0.688 177.996 177.300 0.013 0.000 1.150 149 P CA 1.142 64.245 63.100 0.006 0.000 0.843 149 P CB 0.222 31.924 31.700 0.002 0.000 0.787 150 E N -1.982 118.224 120.200 0.010 0.000 2.489 150 E HA 0.026 4.375 4.350 -0.002 0.000 0.193 150 E C 0.133 176.742 176.600 0.015 0.000 1.057 150 E CA 0.342 56.750 56.400 0.014 0.000 0.866 150 E CB -0.823 28.884 29.700 0.012 0.000 0.916 150 E HN 0.150 nan 8.360 nan 0.000 0.500 151 T N 1.125 115.686 114.554 0.012 0.000 2.799 151 T HA 0.154 4.503 4.350 -0.002 0.000 0.296 151 T C 0.761 175.476 174.700 0.025 0.000 0.947 151 T CA 0.198 62.305 62.100 0.011 0.000 1.141 151 T CB 0.681 69.552 68.868 0.006 0.000 0.891 151 T HN 0.044 nan 8.240 nan 0.000 0.533 152 K N 1.574 121.992 120.400 0.030 0.000 2.517 152 K HA 0.294 4.613 4.320 -0.002 0.000 0.210 152 K C -0.660 175.971 176.600 0.052 0.000 1.166 152 K CA -0.317 55.995 56.287 0.043 0.000 1.030 152 K CB 0.764 33.291 32.500 0.045 0.000 0.974 152 K HN 0.279 nan 8.250 nan 0.000 0.585 153 L N 0.627 121.878 121.223 0.047 0.000 2.526 153 L HA 0.403 4.742 4.340 -0.002 0.000 0.263 153 L C -1.908 174.996 176.870 0.055 0.000 0.943 153 L CA -0.723 54.158 54.840 0.067 0.000 0.859 153 L CB 2.329 44.450 42.059 0.103 0.000 1.313 153 L HN -0.273 nan 8.230 nan 0.000 0.406 154 V N 4.673 124.619 119.914 0.053 0.000 2.376 154 V HA 0.352 4.471 4.120 -0.002 0.000 0.287 154 V C -1.056 175.081 176.094 0.073 0.000 1.015 154 V CA -0.441 61.880 62.300 0.035 0.000 0.834 154 V CB 1.755 33.566 31.823 -0.019 0.000 1.001 154 V HN 0.774 nan 8.190 nan 0.000 0.428 155 W N 7.113 128.362 121.300 -0.085 0.000 2.335 155 W HA 0.578 5.237 4.660 -0.002 0.000 0.307 155 W C -1.474 175.010 176.519 -0.057 0.000 1.117 155 W CA -0.587 56.722 57.345 -0.061 0.000 1.228 155 W CB 1.379 30.770 29.460 -0.115 0.000 1.240 155 W HN 0.306 nan 8.180 nan 0.000 0.468 156 I N 5.458 125.890 120.570 -0.230 0.000 2.447 156 I HA 0.150 4.318 4.170 -0.002 0.000 0.287 156 I C -0.682 175.402 176.117 -0.054 0.000 1.023 156 I CA -0.793 60.468 61.300 -0.064 0.000 1.083 156 I CB 1.817 39.774 38.000 -0.072 0.000 1.245 156 I HN 0.371 nan 8.210 nan 0.000 0.434 157 E N 3.357 123.638 120.200 0.135 0.000 2.191 157 E HA 0.715 5.064 4.350 -0.002 0.000 0.274 157 E C -0.293 176.434 176.600 0.213 0.000 0.948 157 E CA -0.671 55.855 56.400 0.210 0.000 0.802 157 E CB 2.210 32.140 29.700 0.382 0.000 1.137 157 E HN 0.485 nan 8.360 nan 0.000 0.397 158 T N 2.064 116.757 114.554 0.232 0.000 3.291 158 T HA 0.408 4.757 4.350 -0.002 0.000 0.344 158 T C -2.867 171.962 174.700 0.215 0.000 1.293 158 T CA -1.896 60.317 62.100 0.189 0.000 1.108 158 T CB 1.014 69.943 68.868 0.102 0.000 1.231 158 T HN 0.120 nan 8.240 nan 0.000 0.474 159 P HA 0.273 nan 4.420 nan 0.000 0.272 159 P C 0.142 177.502 177.300 0.100 0.000 1.230 159 P CA -0.234 62.927 63.100 0.103 0.000 0.788 159 P CB 0.371 32.090 31.700 0.031 0.000 0.949 160 T N -1.136 113.463 114.554 0.076 0.000 2.726 160 T HA 0.223 4.572 4.350 -0.002 0.000 0.294 160 T C 0.018 174.648 174.700 -0.117 0.000 1.013 160 T CA -0.392 61.742 62.100 0.056 0.000 0.996 160 T CB 0.100 69.019 68.868 0.085 0.000 1.016 160 T HN 0.407 nan 8.240 nan 0.000 0.529 161 N N 0.970 119.600 118.700 -0.116 0.000 2.352 161 N HA 0.441 5.180 4.740 -0.002 0.000 0.291 161 N C -2.466 173.041 175.510 -0.005 0.000 1.040 161 N CA -2.208 50.720 53.050 -0.202 0.000 0.864 161 N CB 2.237 40.470 38.487 -0.424 0.000 1.440 161 N HN 0.382 nan 8.380 nan 0.000 0.483 162 P HA 0.212 nan 4.420 nan 0.000 0.280 162 P C -0.001 177.302 177.300 0.004 0.000 1.431 162 P CA 0.011 63.085 63.100 -0.042 0.000 1.058 162 P CB 0.494 32.165 31.700 -0.050 0.000 1.521 163 T N 0.007 114.604 114.554 0.072 0.000 2.951 163 T HA -0.070 4.278 4.350 -0.002 0.000 0.268 163 T C 0.831 175.607 174.700 0.126 0.000 1.073 163 T CA 0.578 62.750 62.100 0.120 0.000 1.134 163 T CB -0.597 68.380 68.868 0.182 0.000 0.884 163 T HN 0.260 nan 8.240 nan 0.000 0.479 164 Q N 0.425 120.280 119.800 0.092 0.000 2.481 164 Q HA -0.138 4.201 4.340 -0.002 0.000 0.283 164 Q C -0.735 175.386 176.000 0.201 0.000 1.292 164 Q CA 0.344 56.218 55.803 0.118 0.000 0.819 164 Q CB -1.382 27.447 28.738 0.152 0.000 1.202 164 Q HN 0.568 nan 8.270 nan 0.000 0.446 165 K N 0.598 121.088 120.400 0.149 0.000 2.298 165 K HA 0.406 4.724 4.320 -0.002 0.000 0.280 165 K C 0.121 176.808 176.600 0.145 0.000 1.032 165 K CA -0.240 56.137 56.287 0.151 0.000 0.958 165 K CB 1.263 33.825 32.500 0.102 0.000 0.978 165 K HN -0.065 nan 8.250 nan 0.000 0.472 166 V N 4.804 124.817 119.914 0.166 0.000 2.427 166 V HA 0.233 4.351 4.120 -0.002 0.000 0.286 166 V C -0.136 176.002 176.094 0.074 0.000 1.034 166 V CA -0.879 61.484 62.300 0.106 0.000 0.893 166 V CB 1.101 32.975 31.823 0.085 0.000 0.982 166 V HN 0.521 nan 8.190 nan 0.000 0.452 167 I N 3.609 124.212 120.570 0.055 0.000 2.385 167 I HA 0.282 4.450 4.170 -0.002 0.000 0.294 167 I C 0.444 176.566 176.117 0.009 0.000 0.988 167 I CA -0.187 61.132 61.300 0.032 0.000 1.265 167 I CB 1.155 39.174 38.000 0.032 0.000 1.388 167 I HN 0.531 nan 8.210 nan 0.000 0.480 168 D N 6.617 127.012 120.400 -0.008 0.000 2.383 168 D HA 0.065 4.704 4.640 -0.002 0.000 0.245 168 D C 1.278 177.546 176.300 -0.053 0.000 1.263 168 D CA -0.091 53.890 54.000 -0.032 0.000 0.936 168 D CB 0.643 41.417 40.800 -0.043 0.000 1.053 168 D HN 0.256 nan 8.370 nan 0.000 0.507 169 I N 3.090 123.633 120.570 -0.046 0.000 2.151 169 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 169 I C 2.147 178.208 176.117 -0.094 0.000 1.080 169 I CA 1.149 62.414 61.300 -0.057 0.000 1.339 169 I CB -1.002 36.976 38.000 -0.037 0.000 1.039 169 I HN 0.442 nan 8.210 nan 0.000 0.409 170 E N 1.134 121.262 120.200 -0.121 0.000 2.023 170 E HA -0.168 4.181 4.350 -0.002 0.000 0.196 170 E C 2.286 178.660 176.600 -0.376 0.000 1.003 170 E CA 1.841 58.100 56.400 -0.235 0.000 0.809 170 E CB -0.690 28.866 29.700 -0.241 0.000 0.755 170 E HN 0.446 nan 8.360 nan 0.000 0.449 171 G N 0.200 108.838 108.800 -0.270 0.000 2.628 171 G HA2 -0.380 3.579 3.960 -0.002 0.000 0.217 171 G HA3 -0.380 3.579 3.960 -0.002 0.000 0.217 171 G C 1.895 176.717 174.900 -0.129 0.000 1.240 171 G CA 1.372 46.352 45.100 -0.199 0.000 0.792 171 G HN 0.489 nan 8.290 nan 0.000 0.593 172 C N 1.105 120.347 119.300 -0.097 0.000 2.398 172 C HA 0.029 4.488 4.460 -0.002 0.000 0.279 172 C C 3.504 178.419 174.990 -0.125 0.000 1.250 172 C CA 0.896 59.863 59.018 -0.084 0.000 1.786 172 C CB -1.282 26.410 27.740 -0.079 0.000 2.018 172 C HN 0.610 nan 8.230 nan 0.000 0.494 173 A N -0.091 122.644 122.820 -0.141 0.000 1.858 173 A HA -0.200 4.118 4.320 -0.002 0.000 0.216 173 A C 1.805 179.405 177.584 0.028 0.000 1.190 173 A CA 1.735 53.682 52.037 -0.149 0.000 0.617 173 A CB -1.081 17.932 19.000 0.022 0.000 0.827 173 A HN 0.793 nan 8.150 nan 0.000 0.443 174 H N -0.641 118.439 119.070 0.018 0.000 2.319 174 H HA -0.127 4.428 4.556 -0.002 0.000 0.299 174 H C 2.070 177.412 175.328 0.024 0.000 1.092 174 H CA 0.959 57.037 56.048 0.049 0.000 1.302 174 H CB -0.104 29.678 29.762 0.033 0.000 1.373 174 H HN 0.363 nan 8.280 nan 0.000 0.497 175 I N 0.562 121.207 120.570 0.125 0.000 2.076 175 I HA -0.233 3.936 4.170 -0.002 0.000 0.237 175 I C 2.575 178.724 176.117 0.054 0.000 1.059 175 I CA 0.982 62.328 61.300 0.077 0.000 1.317 175 I CB -1.238 36.785 38.000 0.037 0.000 1.037 175 I HN 0.115 nan 8.210 nan 0.000 0.398 176 V N 0.999 120.896 119.914 -0.029 0.000 2.233 176 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 176 V C 2.696 178.789 176.094 -0.002 0.000 1.050 176 V CA 1.982 64.244 62.300 -0.063 0.000 1.010 176 V CB -1.056 30.653 31.823 -0.189 0.000 0.637 176 V HN 0.406 nan 8.190 nan 0.000 0.444 177 H N 0.089 119.191 119.070 0.054 0.000 2.387 177 H HA -0.170 4.385 4.556 -0.002 0.000 0.299 177 H C 2.256 177.586 175.328 0.002 0.000 1.099 177 H CA 1.767 57.835 56.048 0.034 0.000 1.315 177 H CB -0.357 29.428 29.762 0.038 0.000 1.380 177 H HN 0.431 nan 8.280 nan 0.000 0.513 178 K N 0.275 120.741 120.400 0.110 0.000 2.049 178 K HA -0.192 4.127 4.320 -0.002 0.000 0.219 178 K C -0.036 176.438 176.600 -0.209 0.000 1.056 178 K CA 1.670 57.922 56.287 -0.058 0.000 0.946 178 K CB -0.002 32.479 32.500 -0.032 0.000 0.723 178 K HN 0.369 nan 8.250 nan 0.000 0.453 179 H N -1.877 117.225 119.070 0.053 0.000 2.524 179 H HA 0.417 4.971 4.556 -0.002 0.000 0.353 179 H C 0.047 175.401 175.328 0.043 0.000 1.136 179 H CA -0.095 55.976 56.048 0.039 0.000 1.193 179 H CB 2.027 31.806 29.762 0.027 0.000 1.558 179 H HN 0.537 nan 8.280 nan 0.000 0.515 180 G N 2.009 110.904 108.800 0.158 0.000 2.806 180 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.236 180 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.236 180 G C -0.445 174.508 174.900 0.088 0.000 1.387 180 G CA 0.003 45.166 45.100 0.105 0.000 0.884 180 G HN 0.867 nan 8.290 nan 0.000 0.560 181 D N -0.502 119.941 120.400 0.072 0.000 2.380 181 D HA 0.584 5.222 4.640 -0.002 0.000 0.230 181 D C 0.176 176.522 176.300 0.077 0.000 1.154 181 D CA -0.255 53.788 54.000 0.071 0.000 0.859 181 D CB 0.360 41.192 40.800 0.053 0.000 1.045 181 D HN 0.869 nan 8.370 nan 0.000 0.495 182 I N 3.574 124.204 120.570 0.099 0.000 2.722 182 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 182 I C -1.444 174.735 176.117 0.104 0.000 1.267 182 I CA -1.052 60.299 61.300 0.085 0.000 1.036 182 I CB 1.463 39.500 38.000 0.061 0.000 1.281 182 I HN 0.307 nan 8.210 nan 0.000 0.423 183 I N 6.947 127.567 120.570 0.082 0.000 2.428 183 I HA 0.270 4.439 4.170 -0.002 0.000 0.289 183 I C -0.725 175.412 176.117 0.034 0.000 1.019 183 I CA -0.549 60.802 61.300 0.085 0.000 1.351 183 I CB 1.483 39.534 38.000 0.084 0.000 1.412 183 I HN 0.371 nan 8.210 nan 0.000 0.513 184 L N 8.364 129.593 121.223 0.011 0.000 2.318 184 L HA 0.526 4.865 4.340 -0.002 0.000 0.277 184 L C -0.693 176.129 176.870 -0.080 0.000 1.008 184 L CA -0.299 54.501 54.840 -0.066 0.000 0.846 184 L CB 1.193 43.156 42.059 -0.161 0.000 1.220 184 L HN 0.297 nan 8.230 nan 0.000 0.423 185 V N 5.530 125.357 119.914 -0.145 0.000 2.472 185 V HA 0.580 4.698 4.120 -0.002 0.000 0.290 185 V C -0.265 175.541 176.094 -0.479 0.000 1.037 185 V CA -0.671 61.440 62.300 -0.315 0.000 0.908 185 V CB 1.808 33.359 31.823 -0.453 0.000 0.985 185 V HN 0.484 nan 8.190 nan 0.000 0.454 186 V N 3.196 122.857 119.914 -0.421 0.000 2.444 186 V HA 0.324 4.443 4.120 -0.002 0.000 0.294 186 V C -0.309 175.571 176.094 -0.357 0.000 1.022 186 V CA -0.614 61.471 62.300 -0.357 0.000 0.850 186 V CB 1.817 33.542 31.823 -0.163 0.000 0.992 186 V HN 0.914 nan 8.190 nan 0.000 0.426 187 D N 3.916 124.095 120.400 -0.369 0.000 2.344 187 D HA 0.058 4.697 4.640 -0.002 0.000 0.253 187 D C 0.538 176.822 176.300 -0.026 0.000 1.255 187 D CA 0.141 54.053 54.000 -0.147 0.000 0.894 187 D CB 0.753 41.590 40.800 0.061 0.000 1.067 187 D HN 0.521 nan 8.370 nan 0.000 0.492 188 N N 2.154 120.876 118.700 0.036 0.000 2.313 188 N HA 0.016 4.755 4.740 -0.002 0.000 0.207 188 N C 1.054 176.704 175.510 0.233 0.000 1.141 188 N CA 0.039 53.154 53.050 0.108 0.000 0.830 188 N CB 0.367 38.900 38.487 0.076 0.000 1.008 188 N HN 0.263 nan 8.380 nan 0.000 0.481 189 T N -0.775 113.858 114.554 0.132 0.000 2.746 189 T HA -0.073 4.276 4.350 -0.002 0.000 0.267 189 T C 1.213 175.977 174.700 0.106 0.000 1.039 189 T CA 1.128 63.276 62.100 0.079 0.000 1.142 189 T CB -0.341 68.330 68.868 -0.328 0.000 0.866 189 T HN 0.331 nan 8.240 nan 0.000 0.444 190 F N 0.188 120.261 119.950 0.206 0.000 2.771 190 F HA 0.142 4.667 4.527 -0.002 0.000 0.299 190 F C 2.119 178.021 175.800 0.170 0.000 1.177 190 F CA -0.068 58.031 58.000 0.166 0.000 1.450 190 F CB -0.110 38.968 39.000 0.131 0.000 1.114 190 F HN 0.097 nan 8.300 nan 0.000 0.587 191 M N -1.129 118.671 119.600 0.333 0.000 2.627 191 M HA 0.158 4.637 4.480 -0.002 0.000 0.236 191 M C 0.546 177.011 176.300 0.275 0.000 1.483 191 M CA 0.793 56.266 55.300 0.289 0.000 1.139 191 M CB -0.021 32.708 32.600 0.214 0.000 1.399 191 M HN 0.043 nan 8.290 nan 0.000 0.549 192 S N 0.732 116.524 115.700 0.152 0.000 3.175 192 S HA -0.027 4.442 4.470 -0.002 0.000 0.852 192 S C -2.345 172.160 174.600 -0.160 0.000 1.047 192 S CA -0.090 58.020 58.200 -0.150 0.000 1.220 192 S CB -1.637 61.560 63.200 -0.004 0.000 0.858 192 S HN 0.219 nan 8.310 nan 0.000 0.254 193 P HA -0.105 nan 4.420 nan 0.000 0.226 193 P C 1.226 178.601 177.300 0.124 0.000 1.146 193 P CA 1.591 64.668 63.100 -0.038 0.000 0.773 193 P CB -0.253 31.435 31.700 -0.019 0.000 0.772 194 Y N -0.222 119.932 120.300 -0.244 0.000 2.263 194 Y HA -0.006 4.542 4.550 -0.002 0.000 0.292 194 Y C 1.839 177.474 175.900 -0.440 0.000 1.130 194 Y CA 1.384 59.058 58.100 -0.710 0.000 1.179 194 Y CB -0.548 37.332 38.460 -0.968 0.000 0.998 194 Y HN -0.195 nan 8.280 nan 0.000 0.532 195 F N -0.640 119.237 119.950 -0.122 0.000 2.704 195 F HA 0.253 4.779 4.527 -0.002 0.000 0.304 195 F C 0.493 176.257 175.800 -0.059 0.000 1.094 195 F CA -0.096 57.755 58.000 -0.249 0.000 1.275 195 F CB 0.596 39.473 39.000 -0.204 0.000 1.073 195 F HN -0.129 nan 8.300 nan 0.000 0.586 196 Q N 0.613 120.608 119.800 0.325 0.000 2.320 196 Q HA 0.326 4.665 4.340 -0.002 0.000 0.272 196 Q C -1.006 175.113 176.000 0.198 0.000 1.023 196 Q CA -0.728 55.244 55.803 0.281 0.000 0.855 196 Q CB 2.295 31.125 28.738 0.154 0.000 1.367 196 Q HN 0.114 nan 8.270 nan 0.000 0.406 197 R N 4.781 125.351 120.500 0.116 0.000 2.564 197 R HA 0.317 4.655 4.340 -0.002 0.000 0.282 197 R C -2.147 174.112 176.300 -0.067 0.000 1.573 197 R CA -1.699 54.313 56.100 -0.147 0.000 1.588 197 R CB 0.669 30.624 30.300 -0.575 0.000 1.154 197 R HN 0.421 nan 8.270 nan 0.000 0.606 198 P HA -0.265 nan 4.420 nan 0.000 0.219 198 P C 0.908 178.191 177.300 -0.028 0.000 1.158 198 P CA 1.472 64.556 63.100 -0.028 0.000 0.895 198 P CB 0.211 31.887 31.700 -0.039 0.000 0.792 199 L N -1.669 119.530 121.223 -0.042 0.000 2.131 199 L HA -0.152 4.186 4.340 -0.002 0.000 0.210 199 L C 2.320 179.175 176.870 -0.025 0.000 1.092 199 L CA 1.496 56.320 54.840 -0.026 0.000 0.759 199 L CB -1.017 41.019 42.059 -0.038 0.000 0.903 199 L HN -0.028 nan 8.230 nan 0.000 0.435 200 A N -0.573 122.215 122.820 -0.052 0.000 2.167 200 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 200 A C 1.828 179.413 177.584 0.003 0.000 1.151 200 A CA 0.663 52.679 52.037 -0.035 0.000 0.735 200 A CB -0.259 18.700 19.000 -0.069 0.000 0.802 200 A HN 0.421 nan 8.150 nan 0.000 0.467 201 L N -1.829 119.397 121.223 0.006 0.000 2.769 201 L HA 0.359 4.697 4.340 -0.002 0.000 0.240 201 L C 1.504 178.389 176.870 0.024 0.000 1.163 201 L CA 0.496 55.343 54.840 0.013 0.000 0.962 201 L CB 0.299 42.360 42.059 0.002 0.000 1.258 201 L HN 0.486 nan 8.230 nan 0.000 0.513 202 G N -0.058 108.777 108.800 0.058 0.000 2.339 202 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.209 202 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.209 202 G C 0.562 175.572 174.900 0.183 0.000 1.015 202 G CA -0.207 44.974 45.100 0.134 0.000 0.635 202 G HN 0.425 nan 8.290 nan 0.000 0.499 203 A N 0.739 123.605 122.820 0.077 0.000 2.555 203 A HA 0.441 4.760 4.320 -0.002 0.000 0.233 203 A C 1.232 178.868 177.584 0.088 0.000 1.060 203 A CA 1.319 53.387 52.037 0.051 0.000 0.759 203 A CB 0.185 19.172 19.000 -0.022 0.000 0.995 203 A HN 0.297 nan 8.150 nan 0.000 0.506 204 D N 0.540 120.998 120.400 0.098 0.000 2.162 204 D HA 0.103 4.742 4.640 -0.002 0.000 0.205 204 D C 0.318 176.649 176.300 0.051 0.000 0.964 204 D CA 1.352 55.410 54.000 0.098 0.000 0.847 204 D CB 0.095 40.973 40.800 0.130 0.000 0.988 204 D HN 0.555 nan 8.370 nan 0.000 0.480 205 I N 0.253 120.829 120.570 0.010 0.000 2.466 205 I HA 0.145 4.314 4.170 -0.002 0.000 0.289 205 I C -0.420 175.655 176.117 -0.069 0.000 1.026 205 I CA -0.578 60.716 61.300 -0.011 0.000 1.078 205 I CB 2.404 40.398 38.000 -0.010 0.000 1.249 205 I HN -0.262 nan 8.210 nan 0.000 0.429 206 S N 7.682 123.361 115.700 -0.034 0.000 2.498 206 S HA 0.472 4.940 4.470 -0.002 0.000 0.324 206 S C -0.509 174.089 174.600 -0.004 0.000 1.071 206 S CA -0.634 57.539 58.200 -0.044 0.000 1.113 206 S CB 0.667 63.854 63.200 -0.022 0.000 0.976 206 S HN 0.533 nan 8.310 nan 0.000 0.462 207 M N 6.412 125.987 119.600 -0.042 0.000 2.066 207 M HA 0.344 4.822 4.480 -0.002 0.000 0.340 207 M C -1.969 174.407 176.300 0.126 0.000 1.053 207 M CA -0.670 54.654 55.300 0.039 0.000 0.983 207 M CB 0.689 33.288 32.600 -0.002 0.000 1.520 207 M HN 0.814 nan 8.290 nan 0.000 0.428 208 Y N 3.862 124.173 120.300 0.017 0.000 2.353 208 Y HA 0.455 5.004 4.550 -0.002 0.000 0.340 208 Y C -0.633 175.281 175.900 0.024 0.000 0.972 208 Y CA -0.650 57.460 58.100 0.017 0.000 1.157 208 Y CB 1.028 39.511 38.460 0.038 0.000 1.157 208 Y HN 0.679 nan 8.280 nan 0.000 0.495 209 S N 5.976 121.485 115.700 -0.318 0.000 2.566 209 S HA 0.856 5.324 4.470 -0.002 0.000 0.324 209 S C -0.884 173.425 174.600 -0.485 0.000 1.081 209 S CA -0.409 57.597 58.200 -0.324 0.000 1.105 209 S CB -0.095 63.010 63.200 -0.159 0.000 0.981 209 S HN 0.920 nan 8.310 nan 0.000 0.464 210 A N 4.057 126.590 122.820 -0.479 0.000 2.305 210 A HA 0.763 5.082 4.320 -0.002 0.000 0.322 210 A C 0.637 178.116 177.584 -0.175 0.000 1.187 210 A CA -0.562 51.258 52.037 -0.361 0.000 0.825 210 A CB 0.811 19.598 19.000 -0.356 0.000 1.164 210 A HN 0.991 nan 8.150 nan 0.000 0.498 211 T N -0.920 113.574 114.554 -0.100 0.000 2.884 211 T HA 0.343 4.692 4.350 -0.002 0.000 0.277 211 T C 0.755 175.368 174.700 -0.145 0.000 0.976 211 T CA -0.210 61.850 62.100 -0.067 0.000 0.956 211 T CB 0.684 69.603 68.868 0.085 0.000 1.113 211 T HN 0.675 nan 8.240 nan 0.000 0.554 212 K N -0.366 119.854 120.400 -0.299 0.000 2.665 212 K HA 0.007 4.325 4.320 -0.002 0.000 0.196 212 K C 0.337 176.497 176.600 -0.733 0.000 1.021 212 K CA 0.724 56.740 56.287 -0.451 0.000 1.066 212 K CB -0.597 31.614 32.500 -0.481 0.000 0.849 212 K HN 0.711 nan 8.250 nan 0.000 0.500 213 Y N -0.231 119.897 120.300 -0.286 0.000 2.558 213 Y HA 0.201 4.750 4.550 -0.002 0.000 0.273 213 Y C 1.198 176.945 175.900 -0.255 0.000 1.100 213 Y CA -0.846 57.037 58.100 -0.363 0.000 1.276 213 Y CB 0.348 38.667 38.460 -0.236 0.000 1.196 213 Y HN 0.093 nan 8.280 nan 0.000 0.527 214 M N 0.429 120.020 119.600 -0.016 0.000 2.245 214 M HA 0.200 4.679 4.480 -0.002 0.000 0.292 214 M C 0.251 176.496 176.300 -0.091 0.000 1.176 214 M CA -0.470 54.823 55.300 -0.011 0.000 1.035 214 M CB 0.364 33.020 32.600 0.093 0.000 1.440 214 M HN 0.212 nan 8.290 nan 0.000 0.494 215 N N 1.154 119.827 118.700 -0.045 0.000 2.746 215 N HA -0.089 4.650 4.740 -0.002 0.000 0.250 215 N C -0.146 175.100 175.510 -0.439 0.000 1.055 215 N CA 1.588 54.623 53.050 -0.024 0.000 0.699 215 N CB -1.360 37.143 38.487 0.027 0.000 0.919 215 N HN 1.411 nan 8.380 nan 0.000 0.548 216 G N 0.120 108.103 108.800 -1.360 0.000 2.645 216 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.239 216 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.239 216 G C -0.346 174.263 174.900 -0.486 0.000 1.331 216 G CA 0.143 44.385 45.100 -1.430 0.000 0.890 216 G HN 0.696 nan 8.290 nan 0.000 0.572 217 H N 1.105 119.992 119.070 -0.305 0.000 2.638 217 H HA 0.484 5.039 4.556 -0.002 0.000 0.232 217 H C 0.877 176.112 175.328 -0.155 0.000 1.756 217 H CA 0.787 56.737 56.048 -0.163 0.000 1.234 217 H CB -0.623 29.086 29.762 -0.087 0.000 1.616 217 H HN 0.481 nan 8.280 nan 0.000 0.510 218 S N 1.375 117.021 115.700 -0.089 0.000 2.455 218 S HA -0.012 4.456 4.470 -0.002 0.000 0.278 218 S C 0.219 174.777 174.600 -0.070 0.000 1.216 218 S CA -0.546 57.623 58.200 -0.052 0.000 1.055 218 S CB -0.038 63.122 63.200 -0.066 0.000 0.939 218 S HN 0.490 nan 8.310 nan 0.000 0.494 219 D N 3.639 124.025 120.400 -0.023 0.000 2.982 219 D HA 0.150 4.788 4.640 -0.002 0.000 0.238 219 D C -0.588 175.674 176.300 -0.065 0.000 1.168 219 D CA 0.124 54.092 54.000 -0.054 0.000 0.947 219 D CB 0.123 40.915 40.800 -0.013 0.000 1.147 219 D HN 0.193 nan 8.370 nan 0.000 0.450 220 V N 1.394 121.262 119.914 -0.077 0.000 2.370 220 V HA 0.271 4.390 4.120 -0.002 0.000 0.279 220 V C 0.270 176.317 176.094 -0.078 0.000 1.029 220 V CA -0.747 61.518 62.300 -0.059 0.000 0.870 220 V CB 1.711 33.508 31.823 -0.044 0.000 0.984 220 V HN -0.022 nan 8.190 nan 0.000 0.451 221 V N 6.098 125.974 119.914 -0.063 0.000 2.630 221 V HA 0.779 4.898 4.120 -0.002 0.000 0.305 221 V C -0.152 175.914 176.094 -0.047 0.000 1.046 221 V CA -0.539 61.720 62.300 -0.068 0.000 0.934 221 V CB 1.707 33.494 31.823 -0.060 0.000 1.003 221 V HN 0.905 nan 8.190 nan 0.000 0.451 222 M N 2.685 122.252 119.600 -0.056 0.000 2.605 222 M HA 0.679 5.157 4.480 -0.002 0.000 0.281 222 M C -0.871 175.409 176.300 -0.033 0.000 1.166 222 M CA -0.043 55.241 55.300 -0.027 0.000 0.875 222 M CB 2.236 34.820 32.600 -0.027 0.000 1.732 222 M HN 0.775 nan 8.290 nan 0.000 0.504 223 G N 3.724 112.553 108.800 0.048 0.000 2.702 223 G HA2 0.689 4.648 3.960 -0.002 0.000 0.295 223 G HA3 0.689 4.648 3.960 -0.002 0.000 0.295 223 G C -1.978 173.033 174.900 0.185 0.000 1.446 223 G CA -0.533 44.614 45.100 0.079 0.000 0.983 223 G HN 0.744 nan 8.290 nan 0.000 0.520 224 L N 2.223 123.538 121.223 0.154 0.000 2.313 224 L HA 0.557 4.896 4.340 -0.002 0.000 0.283 224 L C -0.425 176.577 176.870 0.220 0.000 1.013 224 L CA -1.127 53.835 54.840 0.203 0.000 0.816 224 L CB 2.308 44.487 42.059 0.199 0.000 1.236 224 L HN 0.183 nan 8.230 nan 0.000 0.419 225 V N 2.079 122.148 119.914 0.258 0.000 2.325 225 V HA 0.299 4.417 4.120 -0.002 0.000 0.280 225 V C 0.050 176.255 176.094 0.184 0.000 1.016 225 V CA -0.339 62.094 62.300 0.221 0.000 0.818 225 V CB 1.277 33.272 31.823 0.287 0.000 1.019 225 V HN 0.772 nan 8.190 nan 0.000 0.434 226 S N 3.195 118.971 115.700 0.127 0.000 2.585 226 S HA 0.800 5.269 4.470 -0.002 0.000 0.277 226 S C -0.300 174.357 174.600 0.096 0.000 1.241 226 S CA -0.393 57.865 58.200 0.097 0.000 1.041 226 S CB 1.939 65.168 63.200 0.048 0.000 0.987 226 S HN 0.494 nan 8.310 nan 0.000 0.512 227 V N 2.302 122.287 119.914 0.119 0.000 3.242 227 V HA 0.403 4.522 4.120 -0.002 0.000 0.298 227 V C -0.545 175.655 176.094 0.177 0.000 1.352 227 V CA -0.696 61.685 62.300 0.136 0.000 1.052 227 V CB 2.616 34.540 31.823 0.168 0.000 1.101 227 V HN 0.874 nan 8.190 nan 0.000 0.446 228 N N -0.002 118.789 118.700 0.151 0.000 2.564 228 N HA 0.083 4.822 4.740 -0.002 0.000 0.202 228 N C 0.656 176.298 175.510 0.219 0.000 1.052 228 N CA 0.541 53.683 53.050 0.153 0.000 0.872 228 N CB 0.224 38.745 38.487 0.057 0.000 1.303 228 N HN 0.641 nan 8.380 nan 0.000 0.440 229 C N 2.926 122.315 119.300 0.147 0.000 2.538 229 C HA -0.016 4.443 4.460 -0.002 0.000 0.408 229 C C 2.218 177.286 174.990 0.131 0.000 1.421 229 C CA 0.018 59.107 59.018 0.118 0.000 1.642 229 C CB 0.016 27.803 27.740 0.079 0.000 2.553 229 C HN 0.410 nan 8.230 nan 0.000 0.604 230 E N 2.404 122.670 120.200 0.111 0.000 2.023 230 E HA -0.148 4.201 4.350 -0.002 0.000 0.196 230 E C 2.300 178.905 176.600 0.008 0.000 1.003 230 E CA 2.571 59.010 56.400 0.066 0.000 0.809 230 E CB -0.107 29.636 29.700 0.072 0.000 0.755 230 E HN 0.943 nan 8.360 nan 0.000 0.449 231 S N -0.183 115.524 115.700 0.013 0.000 2.423 231 S HA -0.126 4.342 4.470 -0.002 0.000 0.231 231 S C 1.986 176.586 174.600 -0.000 0.000 1.014 231 S CA 0.920 59.115 58.200 -0.009 0.000 0.965 231 S CB -0.415 62.784 63.200 -0.003 0.000 0.785 231 S HN 0.251 nan 8.310 nan 0.000 0.495 232 L N 2.078 123.322 121.223 0.035 0.000 2.046 232 L HA -0.052 4.286 4.340 -0.002 0.000 0.208 232 L C 2.497 179.406 176.870 0.065 0.000 1.077 232 L CA 2.301 57.176 54.840 0.060 0.000 0.747 232 L CB -1.260 40.849 42.059 0.084 0.000 0.896 232 L HN 0.558 nan 8.230 nan 0.000 0.432 233 H N -0.713 118.312 119.070 -0.076 0.000 2.357 233 H HA -0.101 4.454 4.556 -0.002 0.000 0.301 233 H C 2.015 177.265 175.328 -0.129 0.000 1.082 233 H CA 2.043 57.993 56.048 -0.163 0.000 1.342 233 H CB -0.120 29.321 29.762 -0.535 0.000 1.389 233 H HN 0.357 nan 8.280 nan 0.000 0.511 234 N N 0.529 119.014 118.700 -0.357 0.000 2.120 234 N HA -0.108 4.630 4.740 -0.002 0.000 0.188 234 N C 2.021 177.449 175.510 -0.136 0.000 1.024 234 N CA 1.258 54.110 53.050 -0.330 0.000 0.852 234 N CB -0.212 38.165 38.487 -0.182 0.000 1.003 234 N HN 0.445 nan 8.380 nan 0.000 0.424 235 R N 0.159 120.630 120.500 -0.049 0.000 2.075 235 R HA 0.012 4.351 4.340 -0.002 0.000 0.232 235 R C 1.893 178.261 176.300 0.114 0.000 1.126 235 R CA 0.601 56.731 56.100 0.050 0.000 0.963 235 R CB -0.260 30.068 30.300 0.048 0.000 0.858 235 R HN 0.065 nan 8.270 nan 0.000 0.435 236 L N 0.668 121.936 121.223 0.075 0.000 2.093 236 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 236 L C 2.333 179.284 176.870 0.135 0.000 1.085 236 L CA 1.636 56.565 54.840 0.149 0.000 0.755 236 L CB -0.577 41.592 42.059 0.183 0.000 0.904 236 L HN -0.011 nan 8.230 nan 0.000 0.435 237 R N -1.114 119.376 120.500 -0.016 0.000 2.075 237 R HA -0.183 4.156 4.340 -0.002 0.000 0.232 237 R C 2.227 178.539 176.300 0.019 0.000 1.126 237 R CA 1.305 57.368 56.100 -0.061 0.000 0.963 237 R CB -0.831 29.318 30.300 -0.251 0.000 0.858 237 R HN 0.264 nan 8.270 nan 0.000 0.435 238 F N 0.358 120.268 119.950 -0.066 0.000 2.134 238 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 238 F C 1.615 177.423 175.800 0.013 0.000 1.097 238 F CA 1.477 59.458 58.000 -0.032 0.000 1.264 238 F CB -0.299 38.681 39.000 -0.034 0.000 1.001 238 F HN 0.011 nan 8.300 nan 0.000 0.479 239 L N -0.073 121.165 121.223 0.025 0.000 2.017 239 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 239 L C 2.669 179.547 176.870 0.013 0.000 1.073 239 L CA 1.819 56.656 54.840 -0.005 0.000 0.745 239 L CB -0.904 41.253 42.059 0.165 0.000 0.894 239 L HN 0.277 nan 8.230 nan 0.000 0.432 240 Q N 0.229 120.082 119.800 0.089 0.000 2.045 240 Q HA -0.243 4.096 4.340 -0.002 0.000 0.206 240 Q C 1.915 177.859 176.000 -0.093 0.000 0.991 240 Q CA 2.039 57.848 55.803 0.009 0.000 0.851 240 Q CB 0.056 28.672 28.738 -0.202 0.000 0.911 240 Q HN 0.540 nan 8.270 nan 0.000 0.418 241 N N -0.091 118.526 118.700 -0.138 0.000 2.250 241 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 241 N C 1.910 177.304 175.510 -0.194 0.000 1.017 241 N CA 1.418 54.379 53.050 -0.148 0.000 0.866 241 N CB -0.175 38.238 38.487 -0.123 0.000 0.985 241 N HN 0.313 nan 8.380 nan 0.000 0.429 242 S N 0.315 115.805 115.700 -0.349 0.000 2.489 242 S HA 0.105 4.574 4.470 -0.002 0.000 0.228 242 S C 1.810 176.291 174.600 -0.198 0.000 0.995 242 S CA 0.390 58.363 58.200 -0.379 0.000 0.934 242 S CB -0.210 62.502 63.200 -0.813 0.000 0.771 242 S HN 0.198 nan 8.310 nan 0.000 0.522 243 L N 0.306 121.457 121.223 -0.120 0.000 2.638 243 L HA 0.395 4.734 4.340 -0.002 0.000 0.232 243 L C 1.817 178.690 176.870 0.006 0.000 1.099 243 L CA 0.315 55.139 54.840 -0.027 0.000 0.883 243 L CB -0.346 41.735 42.059 0.036 0.000 1.136 243 L HN 0.512 nan 8.230 nan 0.000 0.492 244 G N 1.039 109.833 108.800 -0.010 0.000 2.155 244 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.257 244 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.257 244 G C 0.550 175.467 174.900 0.029 0.000 0.983 244 G CA 0.289 45.388 45.100 -0.002 0.000 0.676 244 G HN 0.462 nan 8.290 nan 0.000 0.528 245 A N 0.089 122.960 122.820 0.084 0.000 3.077 245 A HA 0.663 4.982 4.320 -0.002 0.000 0.255 245 A C 0.638 178.299 177.584 0.129 0.000 1.728 245 A CA 0.355 52.468 52.037 0.126 0.000 1.383 245 A CB 0.098 19.206 19.000 0.181 0.000 1.097 245 A HN 0.934 nan 8.150 nan 0.000 0.634 246 V N 1.290 121.219 119.914 0.024 0.000 2.881 246 V HA 0.424 4.542 4.120 -0.002 0.000 0.316 246 V C -2.184 173.899 176.094 -0.019 0.000 1.070 246 V CA -1.709 60.563 62.300 -0.047 0.000 0.976 246 V CB 1.848 33.614 31.823 -0.096 0.000 1.038 246 V HN 0.520 nan 8.190 nan 0.000 0.446 247 P HA 0.314 nan 4.420 nan 0.000 0.276 247 P C -0.638 176.655 177.300 -0.012 0.000 1.252 247 P CA -0.366 62.727 63.100 -0.011 0.000 0.802 247 P CB 0.558 32.252 31.700 -0.011 0.000 1.035 248 S N 0.292 115.991 115.700 -0.002 0.000 2.632 248 S HA 0.322 4.791 4.470 -0.002 0.000 0.267 248 S C -1.796 172.810 174.600 0.010 0.000 1.276 248 S CA -0.975 57.225 58.200 0.001 0.000 0.998 248 S CB 0.235 63.437 63.200 0.004 0.000 0.953 248 S HN 0.184 nan 8.310 nan 0.000 0.547 249 P HA -0.031 nan 4.420 nan 0.000 0.216 249 P C 1.301 178.636 177.300 0.058 0.000 1.150 249 P CA 1.080 64.193 63.100 0.023 0.000 0.837 249 P CB -0.074 31.629 31.700 0.004 0.000 0.786 250 I N -0.475 120.125 120.570 0.050 0.000 2.315 250 I HA -0.210 3.958 4.170 -0.002 0.000 0.248 250 I C 1.764 177.945 176.117 0.107 0.000 1.117 250 I CA 1.440 62.794 61.300 0.090 0.000 1.404 250 I CB -0.708 37.325 38.000 0.054 0.000 1.071 250 I HN -0.012 nan 8.210 nan 0.000 0.419 251 D N 0.783 121.217 120.400 0.056 0.000 2.117 251 D HA -0.162 4.476 4.640 -0.002 0.000 0.197 251 D C 2.297 178.617 176.300 0.034 0.000 0.987 251 D CA 1.415 55.435 54.000 0.033 0.000 0.829 251 D CB -0.242 40.565 40.800 0.011 0.000 0.961 251 D HN 0.399 nan 8.370 nan 0.000 0.460 252 C N 0.486 119.814 119.300 0.046 0.000 2.425 252 C HA -0.161 4.298 4.460 -0.002 0.000 0.277 252 C C 2.556 177.580 174.990 0.056 0.000 1.280 252 C CA -0.001 59.041 59.018 0.040 0.000 1.744 252 C CB -1.226 26.538 27.740 0.040 0.000 1.989 252 C HN 0.362 nan 8.230 nan 0.000 0.491 253 Y N 1.217 121.511 120.300 -0.010 0.000 2.163 253 Y HA -0.099 4.450 4.550 -0.002 0.000 0.288 253 Y C 2.148 178.045 175.900 -0.005 0.000 1.136 253 Y CA 1.379 59.474 58.100 -0.009 0.000 1.147 253 Y CB -0.554 37.901 38.460 -0.009 0.000 0.987 253 Y HN 0.105 nan 8.280 nan 0.000 0.509 254 L N -0.318 120.852 121.223 -0.089 0.000 2.017 254 L HA -0.220 4.119 4.340 -0.002 0.000 0.208 254 L C 2.923 179.704 176.870 -0.149 0.000 1.073 254 L CA 1.805 56.556 54.840 -0.148 0.000 0.745 254 L CB -1.638 40.417 42.059 -0.008 0.000 0.894 254 L HN 0.536 nan 8.230 nan 0.000 0.432 255 C N -0.223 119.028 119.300 -0.082 0.000 2.413 255 C HA -0.179 4.280 4.460 -0.002 0.000 0.276 255 C C 2.871 177.821 174.990 -0.068 0.000 1.248 255 C CA 1.233 60.221 59.018 -0.050 0.000 1.742 255 C CB -0.990 26.740 27.740 -0.017 0.000 2.017 255 C HN 0.652 nan 8.230 nan 0.000 0.481 256 N N 0.567 119.201 118.700 -0.110 0.000 2.166 256 N HA -0.166 4.572 4.740 -0.002 0.000 0.186 256 N C 2.070 177.479 175.510 -0.168 0.000 1.019 256 N CA 1.558 54.536 53.050 -0.120 0.000 0.856 256 N CB -0.566 37.852 38.487 -0.115 0.000 0.993 256 N HN 0.662 nan 8.380 nan 0.000 0.426 257 R N -0.040 120.293 120.500 -0.278 0.000 2.091 257 R HA -0.068 4.271 4.340 -0.002 0.000 0.238 257 R C 2.196 178.422 176.300 -0.124 0.000 1.136 257 R CA 1.872 57.813 56.100 -0.264 0.000 0.959 257 R CB -0.708 29.351 30.300 -0.401 0.000 0.856 257 R HN 0.237 nan 8.270 nan 0.000 0.437 258 G N 0.366 109.118 108.800 -0.080 0.000 2.421 258 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.217 258 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.217 258 G C 1.162 176.072 174.900 0.016 0.000 1.143 258 G CA 0.210 45.309 45.100 -0.003 0.000 0.784 258 G HN 0.189 nan 8.290 nan 0.000 0.541 259 L N 0.877 122.094 121.223 -0.010 0.000 2.129 259 L HA -0.060 4.278 4.340 -0.002 0.000 0.212 259 L C 2.679 179.522 176.870 -0.046 0.000 1.087 259 L CA 1.459 56.293 54.840 -0.010 0.000 0.757 259 L CB -0.418 41.610 42.059 -0.051 0.000 0.896 259 L HN 0.235 nan 8.230 nan 0.000 0.434 260 K N -1.234 119.124 120.400 -0.069 0.000 2.360 260 K HA -0.079 4.240 4.320 -0.002 0.000 0.201 260 K C 1.348 177.936 176.600 -0.020 0.000 1.046 260 K CA 1.557 57.790 56.287 -0.090 0.000 0.945 260 K CB -0.275 32.169 32.500 -0.093 0.000 0.750 260 K HN 0.536 nan 8.250 nan 0.000 0.464 261 T N -2.233 112.351 114.554 0.051 0.000 3.091 261 T HA 0.122 4.470 4.350 -0.002 0.000 0.277 261 T C 1.392 176.184 174.700 0.152 0.000 0.996 261 T CA -0.417 61.765 62.100 0.137 0.000 0.897 261 T CB 0.091 69.002 68.868 0.073 0.000 1.109 261 T HN -0.021 nan 8.240 nan 0.000 0.534 262 L N 2.799 124.091 121.223 0.115 0.000 2.042 262 L HA -0.111 4.227 4.340 -0.002 0.000 0.210 262 L C 2.471 179.259 176.870 -0.137 0.000 1.076 262 L CA 2.482 57.354 54.840 0.055 0.000 0.749 262 L CB -0.844 41.278 42.059 0.105 0.000 0.893 262 L HN 0.689 nan 8.230 nan 0.000 0.432 263 H N -2.083 116.755 119.070 -0.386 0.000 2.321 263 H HA -0.105 4.450 4.556 -0.002 0.000 0.300 263 H C 2.043 176.982 175.328 -0.649 0.000 1.087 263 H CA 1.638 57.115 56.048 -0.953 0.000 1.319 263 H CB -1.032 28.436 29.762 -0.490 0.000 1.379 263 H HN 0.291 nan 8.280 nan 0.000 0.501 264 V N -0.145 119.447 119.914 -0.536 0.000 2.515 264 V HA -0.140 3.978 4.120 -0.002 0.000 0.250 264 V C 2.373 178.319 176.094 -0.247 0.000 1.058 264 V CA 1.629 63.660 62.300 -0.449 0.000 1.064 264 V CB -0.618 30.973 31.823 -0.386 0.000 0.675 264 V HN 0.285 nan 8.190 nan 0.000 0.461 265 R N -0.846 119.555 120.500 -0.165 0.000 2.073 265 R HA 0.066 4.405 4.340 -0.002 0.000 0.229 265 R C 2.394 178.689 176.300 -0.008 0.000 1.120 265 R CA 1.645 57.682 56.100 -0.104 0.000 0.967 265 R CB -0.379 29.948 30.300 0.045 0.000 0.862 265 R HN 0.386 nan 8.270 nan 0.000 0.436 266 M N 0.721 120.300 119.600 -0.035 0.000 2.175 266 M HA -0.103 4.376 4.480 -0.002 0.000 0.264 266 M C 1.847 178.312 176.300 0.275 0.000 1.063 266 M CA 1.426 56.783 55.300 0.096 0.000 1.119 266 M CB -0.632 31.719 32.600 -0.414 0.000 1.377 266 M HN 0.012 nan 8.290 nan 0.000 0.415 267 E N 0.306 120.543 120.200 0.060 0.000 2.077 267 E HA -0.192 4.157 4.350 -0.002 0.000 0.193 267 E C 2.010 178.753 176.600 0.238 0.000 0.989 267 E CA 1.158 57.709 56.400 0.251 0.000 0.800 267 E CB -0.234 29.497 29.700 0.053 0.000 0.746 267 E HN 0.263 nan 8.360 nan 0.000 0.452 268 K N 0.372 120.810 120.400 0.062 0.000 2.148 268 K HA -0.120 4.199 4.320 -0.002 0.000 0.204 268 K C 1.952 178.592 176.600 0.067 0.000 1.050 268 K CA 1.212 57.496 56.287 -0.005 0.000 0.942 268 K CB -0.331 32.083 32.500 -0.143 0.000 0.724 268 K HN 0.180 nan 8.250 nan 0.000 0.446 269 H N -0.780 118.404 119.070 0.190 0.000 2.321 269 H HA -0.122 4.433 4.556 -0.002 0.000 0.300 269 H C 1.815 177.331 175.328 0.314 0.000 1.087 269 H CA 1.711 57.901 56.048 0.236 0.000 1.319 269 H CB -0.452 29.482 29.762 0.288 0.000 1.379 269 H HN 0.204 nan 8.280 nan 0.000 0.501 270 F N 2.095 122.255 119.950 0.351 0.000 2.095 270 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 270 F C 2.296 178.196 175.800 0.167 0.000 1.104 270 F CA 1.432 59.578 58.000 0.243 0.000 1.232 270 F CB -0.310 38.838 39.000 0.246 0.000 0.987 270 F HN -0.057 nan 8.300 nan 0.000 0.475 271 K N 0.000 120.420 120.400 0.033 0.000 1.978 271 K HA -0.213 4.106 4.320 -0.002 0.000 0.214 271 K C 1.897 178.453 176.600 -0.073 0.000 1.049 271 K CA 1.649 57.859 56.287 -0.128 0.000 0.939 271 K CB -0.446 32.024 32.500 -0.050 0.000 0.721 271 K HN 0.216 nan 8.250 nan 0.000 0.441 272 N N 0.308 119.009 118.700 0.002 0.000 2.137 272 N HA -0.141 4.598 4.740 -0.002 0.000 0.190 272 N C 1.845 177.354 175.510 -0.002 0.000 1.017 272 N CA 1.459 54.512 53.050 0.005 0.000 0.859 272 N CB -0.701 37.804 38.487 0.030 0.000 1.002 272 N HN 0.363 nan 8.380 nan 0.000 0.428 273 G N 0.507 109.330 108.800 0.038 0.000 2.422 273 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.218 273 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.218 273 G C 1.622 176.290 174.900 -0.386 0.000 1.146 273 G CA 0.858 45.904 45.100 -0.090 0.000 0.769 273 G HN 0.194 nan 8.290 nan 0.000 0.547 274 M N 1.319 120.806 119.600 -0.189 0.000 2.099 274 M HA 0.247 4.725 4.480 -0.002 0.000 0.262 274 M C 2.745 178.975 176.300 -0.117 0.000 1.067 274 M CA 1.448 56.669 55.300 -0.132 0.000 1.124 274 M CB -0.560 31.931 32.600 -0.182 0.000 1.353 274 M HN 0.233 nan 8.290 nan 0.000 0.410 275 A N -0.840 121.925 122.820 -0.091 0.000 1.851 275 A HA -0.152 4.166 4.320 -0.002 0.000 0.216 275 A C 2.198 179.781 177.584 -0.000 0.000 1.195 275 A CA 2.286 54.302 52.037 -0.035 0.000 0.622 275 A CB -1.423 17.555 19.000 -0.037 0.000 0.831 275 A HN 0.351 nan 8.150 nan 0.000 0.444 276 V N -0.099 119.801 119.914 -0.024 0.000 2.252 276 V HA -0.323 3.795 4.120 -0.002 0.000 0.249 276 V C 3.087 179.185 176.094 0.006 0.000 1.056 276 V CA 2.309 64.626 62.300 0.028 0.000 1.022 276 V CB -1.326 30.530 31.823 0.055 0.000 0.641 276 V HN 0.662 nan 8.190 nan 0.000 0.445 277 A N -1.136 121.598 122.820 -0.143 0.000 1.908 277 A HA -0.301 4.018 4.320 -0.002 0.000 0.218 277 A C 2.161 179.733 177.584 -0.020 0.000 1.181 277 A CA 2.107 54.071 52.037 -0.122 0.000 0.627 277 A CB -0.473 18.345 19.000 -0.304 0.000 0.818 277 A HN 0.668 nan 8.150 nan 0.000 0.445 278 Q N -1.888 117.913 119.800 0.002 0.000 2.046 278 Q HA -0.115 4.223 4.340 -0.002 0.000 0.200 278 Q C 1.951 177.956 176.000 0.008 0.000 0.975 278 Q CA 1.508 57.320 55.803 0.015 0.000 0.836 278 Q CB -0.325 28.428 28.738 0.025 0.000 0.896 278 Q HN 0.743 nan 8.270 nan 0.000 0.428 279 F N 1.420 121.323 119.950 -0.079 0.000 2.095 279 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 279 F C 1.760 177.487 175.800 -0.122 0.000 1.104 279 F CA 1.400 59.351 58.000 -0.082 0.000 1.232 279 F CB -0.167 38.794 39.000 -0.064 0.000 0.987 279 F HN -0.036 nan 8.300 nan 0.000 0.475 280 L N 0.101 121.233 121.223 -0.151 0.000 2.083 280 L HA -0.205 4.134 4.340 -0.002 0.000 0.209 280 L C 2.476 179.145 176.870 -0.335 0.000 1.083 280 L CA 1.852 56.475 54.840 -0.361 0.000 0.752 280 L CB -0.810 41.001 42.059 -0.413 0.000 0.899 280 L HN 0.264 nan 8.230 nan 0.000 0.433 281 E N 0.178 120.258 120.200 -0.200 0.000 2.153 281 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 281 E C 1.826 178.314 176.600 -0.187 0.000 0.988 281 E CA 1.339 57.655 56.400 -0.141 0.000 0.811 281 E CB 0.141 29.804 29.700 -0.062 0.000 0.746 281 E HN 0.454 nan 8.360 nan 0.000 0.466 282 S N -0.315 115.234 115.700 -0.252 0.000 2.572 282 S HA 0.100 4.568 4.470 -0.002 0.000 0.228 282 S C 0.338 174.722 174.600 -0.359 0.000 0.963 282 S CA -0.700 57.347 58.200 -0.255 0.000 0.939 282 S CB -0.055 63.026 63.200 -0.199 0.000 0.804 282 S HN 0.139 nan 8.310 nan 0.000 0.480 283 N N 2.280 120.706 118.700 -0.457 0.000 2.499 283 N HA 0.281 5.020 4.740 -0.002 0.000 0.281 283 N C -2.232 173.021 175.510 -0.429 0.000 1.098 283 N CA -1.643 51.104 53.050 -0.505 0.000 0.979 283 N CB 1.709 39.830 38.487 -0.610 0.000 1.121 283 N HN -0.073 nan 8.380 nan 0.000 0.466 284 P HA -0.025 nan 4.420 nan 0.000 0.223 284 P C 0.001 176.771 177.300 -0.884 0.000 1.144 284 P CA 1.215 63.838 63.100 -0.795 0.000 0.783 284 P CB -0.001 31.043 31.700 -1.093 0.000 0.771 285 W N -1.492 119.649 121.300 -0.266 0.000 3.239 285 W HA 0.265 4.924 4.660 -0.001 0.000 0.368 285 W C -0.342 176.068 176.519 -0.182 0.000 1.154 285 W CA -0.392 56.768 57.345 -0.309 0.000 1.860 285 W CB 0.349 29.629 29.460 -0.300 0.000 1.094 285 W HN -0.376 nan 8.180 nan 0.000 0.643 286 V N 1.443 121.326 119.914 -0.051 0.000 2.384 286 V HA 0.147 4.266 4.120 -0.002 0.000 0.287 286 V C 1.100 177.193 176.094 -0.001 0.000 1.020 286 V CA -0.633 61.658 62.300 -0.015 0.000 0.850 286 V CB 1.808 33.539 31.823 -0.153 0.000 0.987 286 V HN -0.043 nan 8.190 nan 0.000 0.436 287 E N 3.659 123.908 120.200 0.081 0.000 2.015 287 E HA -0.065 4.284 4.350 -0.002 0.000 0.191 287 E C 0.611 177.220 176.600 0.015 0.000 0.991 287 E CA 1.245 57.663 56.400 0.030 0.000 0.802 287 E CB 0.273 30.000 29.700 0.044 0.000 0.759 287 E HN 0.838 nan 8.360 nan 0.000 0.447 288 K N -2.246 118.217 120.400 0.106 0.000 2.607 288 K HA 0.445 4.763 4.320 -0.002 0.000 0.287 288 K C -1.273 175.479 176.600 0.254 0.000 0.996 288 K CA -0.747 55.599 56.287 0.098 0.000 0.876 288 K CB 1.520 34.020 32.500 -0.001 0.000 1.496 288 K HN -0.181 nan 8.250 nan 0.000 0.415 289 V N 1.678 121.710 119.914 0.195 0.000 2.715 289 V HA 0.510 4.629 4.120 -0.002 0.000 0.310 289 V C -0.753 175.502 176.094 0.267 0.000 1.054 289 V CA -0.966 61.488 62.300 0.257 0.000 0.928 289 V CB 1.692 33.615 31.823 0.168 0.000 1.007 289 V HN 0.638 nan 8.190 nan 0.000 0.437 290 I N 4.349 125.110 120.570 0.319 0.000 2.464 290 I HA 0.395 4.564 4.170 -0.002 0.000 0.277 290 I C -1.197 175.176 176.117 0.425 0.000 1.040 290 I CA -0.477 61.023 61.300 0.333 0.000 1.153 290 I CB 0.609 38.784 38.000 0.292 0.000 1.274 290 I HN 0.693 nan 8.210 nan 0.000 0.469 291 Y N 8.272 128.746 120.300 0.290 0.000 2.332 291 Y HA 0.472 5.020 4.550 -0.002 0.000 0.325 291 Y C -2.146 173.849 175.900 0.159 0.000 1.054 291 Y CA -2.039 56.183 58.100 0.204 0.000 1.119 291 Y CB 2.376 40.934 38.460 0.163 0.000 1.168 291 Y HN 0.233 nan 8.280 nan 0.000 0.439 292 P HA -0.161 nan 4.420 nan 0.000 0.217 292 P C 1.421 178.591 177.300 -0.216 0.000 1.148 292 P CA 2.584 65.316 63.100 -0.613 0.000 0.834 292 P CB 0.274 31.631 31.700 -0.572 0.000 0.783 293 G N -1.120 107.399 108.800 -0.469 0.000 2.443 293 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.219 293 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.219 293 G C 0.476 175.503 174.900 0.212 0.000 1.131 293 G CA 0.156 45.373 45.100 0.195 0.000 0.775 293 G HN 0.222 nan 8.290 nan 0.000 0.547 294 L N 1.434 122.721 121.223 0.107 0.000 2.349 294 L HA 0.210 4.549 4.340 -0.002 0.000 0.275 294 L C -0.897 175.688 176.870 -0.475 0.000 1.115 294 L CA -1.787 53.020 54.840 -0.056 0.000 0.820 294 L CB 1.700 43.830 42.059 0.117 0.000 1.135 294 L HN -0.034 nan 8.230 nan 0.000 0.445 295 P HA -0.124 nan 4.420 nan 0.000 0.228 295 P C 1.037 178.230 177.300 -0.179 0.000 1.151 295 P CA 0.843 63.554 63.100 -0.647 0.000 0.770 295 P CB 0.211 31.738 31.700 -0.288 0.000 0.786 296 S N -2.200 113.442 115.700 -0.097 0.000 2.562 296 S HA -0.079 4.390 4.470 -0.002 0.000 0.221 296 S C 0.834 175.456 174.600 0.036 0.000 0.975 296 S CA -0.175 58.017 58.200 -0.013 0.000 0.918 296 S CB -1.362 61.837 63.200 -0.002 0.000 0.772 296 S HN 0.255 nan 8.310 nan 0.000 0.531 297 H N 4.307 123.376 119.070 -0.001 0.000 2.848 297 H HA 0.225 4.780 4.556 -0.002 0.000 0.317 297 H C -1.206 174.160 175.328 0.063 0.000 1.046 297 H CA -1.240 54.840 56.048 0.053 0.000 1.470 297 H CB 0.860 30.668 29.762 0.076 0.000 1.483 297 H HN -0.045 nan 8.280 nan 0.000 0.548 298 P HA -0.247 nan 4.420 nan 0.000 0.218 298 P C 0.005 177.333 177.300 0.047 0.000 1.154 298 P CA 1.545 64.572 63.100 -0.121 0.000 0.872 298 P CB 0.300 31.883 31.700 -0.195 0.000 0.790 299 Q N -2.047 117.892 119.800 0.232 0.000 2.268 299 Q HA 0.097 4.436 4.340 -0.002 0.000 0.289 299 Q C 1.333 177.484 176.000 0.252 0.000 0.893 299 Q CA -0.183 55.766 55.803 0.243 0.000 1.057 299 Q CB -0.432 28.430 28.738 0.207 0.000 1.173 299 Q HN 0.320 nan 8.270 nan 0.000 0.449 300 H N 1.112 120.280 119.070 0.163 0.000 2.422 300 H HA -0.115 4.440 4.556 -0.002 0.000 0.298 300 H C 1.376 176.657 175.328 -0.078 0.000 1.098 300 H CA 1.689 57.749 56.048 0.021 0.000 1.315 300 H CB 0.627 30.400 29.762 0.018 0.000 1.382 300 H HN 0.191 nan 8.280 nan 0.000 0.523 301 E N 0.448 120.572 120.200 -0.127 0.000 2.047 301 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 301 E C 2.560 179.046 176.600 -0.190 0.000 0.987 301 E CA 0.654 56.932 56.400 -0.202 0.000 0.799 301 E CB -0.582 29.066 29.700 -0.085 0.000 0.752 301 E HN 0.489 nan 8.360 nan 0.000 0.449 302 L N 0.783 121.946 121.223 -0.100 0.000 1.989 302 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 302 L C 2.379 179.184 176.870 -0.107 0.000 1.071 302 L CA 1.190 55.985 54.840 -0.075 0.000 0.749 302 L CB -0.349 41.696 42.059 -0.023 0.000 0.890 302 L HN -0.001 nan 8.230 nan 0.000 0.431 303 V N 0.398 120.234 119.914 -0.130 0.000 2.220 303 V HA -0.440 3.678 4.120 -0.002 0.000 0.250 303 V C 2.474 178.478 176.094 -0.151 0.000 1.053 303 V CA 2.513 64.736 62.300 -0.128 0.000 1.019 303 V CB -0.738 30.995 31.823 -0.150 0.000 0.646 303 V HN 0.485 nan 8.190 nan 0.000 0.455 304 K N 0.027 120.176 120.400 -0.419 0.000 2.189 304 K HA -0.256 4.063 4.320 -0.002 0.000 0.207 304 K C 1.844 178.325 176.600 -0.198 0.000 1.046 304 K CA 2.102 58.091 56.287 -0.496 0.000 0.928 304 K CB -0.321 31.734 32.500 -0.742 0.000 0.720 304 K HN 0.670 nan 8.250 nan 0.000 0.458 305 R N 0.203 120.610 120.500 -0.154 0.000 2.426 305 R HA 0.067 4.406 4.340 -0.002 0.000 0.263 305 R C 1.376 177.653 176.300 -0.038 0.000 0.961 305 R CA 0.278 56.328 56.100 -0.083 0.000 1.086 305 R CB 0.272 30.524 30.300 -0.080 0.000 1.186 305 R HN 0.160 nan 8.270 nan 0.000 0.537 306 Q N -0.451 119.334 119.800 -0.023 0.000 2.123 306 Q HA 0.212 4.550 4.340 -0.002 0.000 0.244 306 Q C -0.781 175.243 176.000 0.039 0.000 0.769 306 Q CA -0.079 55.729 55.803 0.008 0.000 0.938 306 Q CB 1.144 29.877 28.738 -0.008 0.000 1.170 306 Q HN 0.410 nan 8.270 nan 0.000 0.469 307 C N -0.096 119.223 119.300 0.031 0.000 2.848 307 C HA 0.513 4.972 4.460 -0.002 0.000 0.317 307 C C 1.319 176.263 174.990 -0.076 0.000 1.260 307 C CA -0.086 58.930 59.018 -0.004 0.000 1.656 307 C CB 1.540 29.248 27.740 -0.054 0.000 2.174 307 C HN 0.500 nan 8.230 nan 0.000 0.479 308 T N -1.999 112.393 114.554 -0.271 0.000 3.060 308 T HA 0.518 4.866 4.350 -0.002 0.000 0.249 308 T C 0.594 174.851 174.700 -0.739 0.000 1.079 308 T CA 0.666 62.485 62.100 -0.468 0.000 1.013 308 T CB 0.098 68.560 68.868 -0.678 0.000 0.975 308 T HN 1.501 nan 8.240 nan 0.000 0.518 309 G N -0.575 107.561 108.800 -1.107 0.000 2.325 309 G HA2 0.457 4.415 3.960 -0.002 0.000 0.295 309 G HA3 0.457 4.415 3.960 -0.002 0.000 0.295 309 G C -1.780 171.728 174.900 -2.320 0.000 1.274 309 G CA -0.304 43.394 45.100 -2.336 0.000 0.857 309 G HN 0.430 nan 8.290 nan 0.000 0.499 310 C N -0.801 116.867 119.300 -2.720 0.000 2.994 310 C HA 0.858 5.316 4.460 -0.002 0.000 0.304 310 C C 0.886 175.550 174.990 -0.545 0.000 1.273 310 C CA -0.465 57.856 59.018 -1.162 0.000 1.537 310 C CB 1.267 28.723 27.740 -0.474 0.000 2.001 310 C HN 0.943 nan 8.230 nan 0.000 0.471 311 T N 0.727 115.247 114.554 -0.057 0.000 2.689 311 T HA 0.337 4.686 4.350 -0.002 0.000 0.308 311 T C 1.333 176.258 174.700 0.375 0.000 1.021 311 T CA 0.451 62.700 62.100 0.248 0.000 0.973 311 T CB 0.296 69.292 68.868 0.213 0.000 1.113 311 T HN 0.989 nan 8.240 nan 0.000 0.522 312 G N 0.039 109.008 108.800 0.283 0.000 3.141 312 G HA2 0.135 4.094 3.960 -0.002 0.000 0.218 312 G HA3 0.135 4.094 3.960 -0.002 0.000 0.218 312 G C 0.482 175.533 174.900 0.252 0.000 1.170 312 G CA -0.282 44.994 45.100 0.293 0.000 0.769 312 G HN 0.625 nan 8.290 nan 0.000 0.546 313 M N 2.206 121.960 119.600 0.257 0.000 2.455 313 M HA 0.379 4.857 4.480 -0.002 0.000 0.331 313 M C -1.131 175.349 176.300 0.300 0.000 1.481 313 M CA 0.049 55.479 55.300 0.216 0.000 1.362 313 M CB 0.396 33.075 32.600 0.132 0.000 1.564 313 M HN -0.191 nan 8.290 nan 0.000 0.458 314 V N 4.828 124.886 119.914 0.239 0.000 2.370 314 V HA 0.399 4.518 4.120 -0.002 0.000 0.279 314 V C 0.185 176.419 176.094 0.233 0.000 1.029 314 V CA -0.535 61.910 62.300 0.243 0.000 0.870 314 V CB 1.563 33.438 31.823 0.086 0.000 0.984 314 V HN 0.773 nan 8.190 nan 0.000 0.451 315 T N 6.533 121.227 114.554 0.233 0.000 2.824 315 T HA 0.788 5.136 4.350 -0.002 0.000 0.280 315 T C -0.655 174.158 174.700 0.188 0.000 0.995 315 T CA -0.167 61.997 62.100 0.106 0.000 1.009 315 T CB 0.882 69.779 68.868 0.049 0.000 0.955 315 T HN 0.627 nan 8.240 nan 0.000 0.452 316 F N 0.687 120.575 119.950 -0.103 0.000 2.693 316 F HA 0.688 5.214 4.527 -0.002 0.000 0.309 316 F C -2.410 173.263 175.800 -0.210 0.000 1.129 316 F CA -1.780 56.189 58.000 -0.052 0.000 0.948 316 F CB 1.001 39.992 39.000 -0.015 0.000 1.315 316 F HN 0.395 nan 8.300 nan 0.000 0.447 317 Y N 3.636 124.034 120.300 0.164 0.000 2.331 317 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 317 Y C 0.205 176.215 175.900 0.183 0.000 0.976 317 Y CA -1.030 57.086 58.100 0.027 0.000 1.137 317 Y CB 1.481 39.952 38.460 0.018 0.000 1.172 317 Y HN 0.783 nan 8.280 nan 0.000 0.478 318 I N 4.008 124.691 120.570 0.188 0.000 2.529 318 I HA 0.128 4.297 4.170 -0.002 0.000 0.284 318 I C 0.095 176.321 176.117 0.182 0.000 1.082 318 I CA -0.415 61.033 61.300 0.247 0.000 1.406 318 I CB 0.397 38.485 38.000 0.146 0.000 1.405 318 I HN 0.557 nan 8.210 nan 0.000 0.548 319 K N 5.473 125.984 120.400 0.185 0.000 2.412 319 K HA 0.407 4.726 4.320 -0.002 0.000 0.281 319 K C 0.258 176.889 176.600 0.051 0.000 1.027 319 K CA 1.001 57.355 56.287 0.110 0.000 0.989 319 K CB 0.440 32.999 32.500 0.099 0.000 0.935 319 K HN 0.944 nan 8.250 nan 0.000 0.475 320 G N 1.914 110.665 108.800 -0.082 0.000 2.301 320 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.194 320 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.194 320 G C -0.829 173.971 174.900 -0.167 0.000 1.266 320 G CA -0.634 44.238 45.100 -0.380 0.000 1.210 320 G HN 0.562 nan 8.290 nan 0.000 0.524 321 T N 0.392 114.920 114.554 -0.042 0.000 2.926 321 T HA 0.526 4.874 4.350 -0.002 0.000 0.289 321 T C 1.408 176.218 174.700 0.183 0.000 1.054 321 T CA 0.216 62.415 62.100 0.165 0.000 1.015 321 T CB 1.747 70.761 68.868 0.243 0.000 1.167 321 T HN 1.287 nan 8.240 nan 0.000 0.526 322 L N 1.283 122.567 121.223 0.101 0.000 2.129 322 L HA -0.127 4.212 4.340 -0.002 0.000 0.212 322 L C 2.361 179.270 176.870 0.065 0.000 1.087 322 L CA 1.906 56.783 54.840 0.062 0.000 0.757 322 L CB -0.654 41.423 42.059 0.031 0.000 0.896 322 L HN 0.741 nan 8.230 nan 0.000 0.434 323 Q N -1.714 118.129 119.800 0.073 0.000 2.172 323 Q HA -0.209 4.130 4.340 -0.002 0.000 0.200 323 Q C 1.972 177.934 176.000 -0.062 0.000 0.964 323 Q CA 1.525 57.319 55.803 -0.015 0.000 0.855 323 Q CB -0.016 28.677 28.738 -0.075 0.000 0.918 323 Q HN 0.704 nan 8.270 nan 0.000 0.444 324 H N -0.814 118.225 119.070 -0.052 0.000 2.395 324 H HA 0.041 4.596 4.556 -0.002 0.000 0.299 324 H C 1.835 177.156 175.328 -0.011 0.000 1.070 324 H CA 1.301 57.287 56.048 -0.103 0.000 1.356 324 H CB -0.131 29.553 29.762 -0.130 0.000 1.401 324 H HN 0.354 nan 8.280 nan 0.000 0.524 325 A N 1.064 123.979 122.820 0.159 0.000 1.933 325 A HA -0.185 4.134 4.320 -0.002 0.000 0.218 325 A C 2.157 179.830 177.584 0.149 0.000 1.175 325 A CA 1.617 53.742 52.037 0.147 0.000 0.628 325 A CB -0.162 18.875 19.000 0.062 0.000 0.814 325 A HN 0.286 nan 8.150 nan 0.000 0.444 326 E N 0.001 120.242 120.200 0.068 0.000 2.051 326 E HA -0.144 4.204 4.350 -0.002 0.000 0.192 326 E C 2.097 178.705 176.600 0.014 0.000 0.991 326 E CA 0.971 57.386 56.400 0.025 0.000 0.799 326 E CB -0.347 29.349 29.700 -0.008 0.000 0.748 326 E HN 0.557 nan 8.360 nan 0.000 0.449 327 I N 0.869 121.435 120.570 -0.007 0.000 2.163 327 I HA -0.266 3.902 4.170 -0.002 0.000 0.243 327 I C 2.411 178.545 176.117 0.029 0.000 1.085 327 I CA 1.017 62.295 61.300 -0.035 0.000 1.347 327 I CB -1.329 36.600 38.000 -0.117 0.000 1.044 327 I HN 0.050 nan 8.210 nan 0.000 0.408 328 F N 2.092 122.015 119.950 -0.046 0.000 2.043 328 F HA -0.252 4.274 4.527 -0.002 0.000 0.297 328 F C 2.460 178.260 175.800 0.000 0.000 1.121 328 F CA 1.781 59.781 58.000 -0.002 0.000 1.199 328 F CB -0.735 38.302 39.000 0.061 0.000 0.968 328 F HN -0.077 nan 8.300 nan 0.000 0.478 329 L N 0.039 121.169 121.223 -0.155 0.000 2.079 329 L HA -0.269 4.070 4.340 -0.002 0.000 0.210 329 L C 2.438 179.189 176.870 -0.197 0.000 1.081 329 L CA 1.840 56.526 54.840 -0.257 0.000 0.752 329 L CB -0.760 41.256 42.059 -0.071 0.000 0.896 329 L HN 0.178 nan 8.230 nan 0.000 0.433 330 K N -0.476 119.854 120.400 -0.117 0.000 2.217 330 K HA -0.072 4.246 4.320 -0.002 0.000 0.202 330 K C 1.736 178.279 176.600 -0.095 0.000 1.051 330 K CA 0.739 56.975 56.287 -0.085 0.000 0.952 330 K CB -0.079 32.387 32.500 -0.057 0.000 0.736 330 K HN 0.317 nan 8.250 nan 0.000 0.453 331 N N 0.812 119.438 118.700 -0.124 0.000 2.416 331 N HA 0.006 4.744 4.740 -0.002 0.000 0.177 331 N C 0.356 175.795 175.510 -0.120 0.000 1.036 331 N CA 0.289 53.280 53.050 -0.098 0.000 0.901 331 N CB 0.108 38.558 38.487 -0.062 0.000 0.976 331 N HN 0.100 nan 8.380 nan 0.000 0.444 332 L N 1.507 122.595 121.223 -0.226 0.000 2.578 332 L HA -0.094 4.245 4.340 -0.002 0.000 0.279 332 L C 1.245 178.088 176.870 -0.046 0.000 1.227 332 L CA 0.602 55.337 54.840 -0.175 0.000 0.900 332 L CB 0.491 42.396 42.059 -0.257 0.000 1.144 332 L HN -0.017 nan 8.230 nan 0.000 0.496 333 K N 2.187 122.595 120.400 0.013 0.000 2.436 333 K HA 0.123 4.441 4.320 -0.002 0.000 0.198 333 K C 1.153 177.779 176.600 0.043 0.000 1.174 333 K CA -0.186 56.114 56.287 0.022 0.000 0.951 333 K CB 0.437 32.946 32.500 0.015 0.000 1.040 333 K HN 0.459 nan 8.250 nan 0.000 0.536 334 L N 0.152 121.427 121.223 0.086 0.000 2.269 334 L HA 0.337 4.676 4.340 -0.002 0.000 0.200 334 L C -0.065 176.825 176.870 0.033 0.000 1.069 334 L CA 0.902 55.770 54.840 0.047 0.000 0.804 334 L CB -0.010 42.072 42.059 0.037 0.000 0.987 334 L HN -0.041 nan 8.230 nan 0.000 0.468 335 F N 1.028 120.969 119.950 -0.016 0.000 2.506 335 F HA 0.152 4.677 4.527 -0.002 0.000 0.351 335 F C 0.823 176.615 175.800 -0.015 0.000 1.136 335 F CA 0.350 58.348 58.000 -0.003 0.000 1.298 335 F CB 0.575 39.571 39.000 -0.007 0.000 1.145 335 F HN -0.140 nan 8.300 nan 0.000 0.593 336 T N 4.474 119.123 114.554 0.158 0.000 2.797 336 T HA 0.456 4.805 4.350 -0.002 0.000 0.279 336 T C -0.200 174.560 174.700 0.100 0.000 0.991 336 T CA -0.703 61.454 62.100 0.095 0.000 0.979 336 T CB 0.700 69.605 68.868 0.062 0.000 0.943 336 T HN 0.272 nan 8.240 nan 0.000 0.444 337 L N 3.142 124.401 121.223 0.060 0.000 2.410 337 L HA 0.614 4.953 4.340 -0.002 0.000 0.273 337 L C 0.439 177.333 176.870 0.041 0.000 1.144 337 L CA -0.188 54.678 54.840 0.043 0.000 0.863 337 L CB 0.148 42.216 42.059 0.015 0.000 1.140 337 L HN 0.784 nan 8.230 nan 0.000 0.463 338 A N 3.048 125.889 122.820 0.036 0.000 2.597 338 A HA 0.390 4.709 4.320 -0.002 0.000 0.292 338 A C -0.121 177.460 177.584 -0.006 0.000 1.057 338 A CA -0.612 51.435 52.037 0.018 0.000 0.674 338 A CB 1.187 20.197 19.000 0.018 0.000 1.278 338 A HN 0.747 nan 8.150 nan 0.000 0.416 339 E N 0.308 120.493 120.200 -0.026 0.000 2.472 339 E HA 0.091 4.440 4.350 -0.002 0.000 0.196 339 E C 0.755 177.297 176.600 -0.097 0.000 1.033 339 E CA 0.676 57.055 56.400 -0.035 0.000 0.886 339 E CB 0.422 30.119 29.700 -0.005 0.000 0.944 339 E HN 0.726 nan 8.360 nan 0.000 0.492 340 S N 0.975 116.544 115.700 -0.217 0.000 2.707 340 S HA 0.617 5.086 4.470 -0.002 0.000 0.276 340 S C -0.022 174.393 174.600 -0.310 0.000 1.179 340 S CA -0.956 56.965 58.200 -0.465 0.000 0.992 340 S CB 0.970 63.407 63.200 -1.273 0.000 1.030 340 S HN 0.237 nan 8.310 nan 0.000 0.554 341 L N -3.667 117.373 121.223 -0.306 0.000 2.472 341 L HA 0.851 5.190 4.340 -0.002 0.000 0.260 341 L C 0.258 177.096 176.870 -0.054 0.000 0.963 341 L CA -0.562 54.217 54.840 -0.103 0.000 0.829 341 L CB 1.389 43.453 42.059 0.008 0.000 1.348 341 L HN 1.052 nan 8.230 nan 0.000 0.408 342 G N 1.056 109.857 108.800 0.001 0.000 2.336 342 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.194 342 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.194 342 G C 0.456 175.422 174.900 0.110 0.000 0.999 342 G CA -0.180 44.943 45.100 0.039 0.000 0.669 342 G HN 1.224 nan 8.290 nan 0.000 0.482 343 G N -0.268 108.592 108.800 0.100 0.000 2.583 343 G HA2 0.396 4.355 3.960 -0.002 0.000 0.275 343 G HA3 0.396 4.355 3.960 -0.002 0.000 0.275 343 G C 0.743 175.815 174.900 0.287 0.000 1.342 343 G CA 0.127 45.279 45.100 0.087 0.000 1.030 343 G HN 0.110 nan 8.290 nan 0.000 0.520 344 F N -0.572 119.462 119.950 0.140 0.000 2.661 344 F HA 0.202 4.727 4.527 -0.002 0.000 0.298 344 F C 1.489 177.319 175.800 0.049 0.000 1.137 344 F CA -0.044 58.006 58.000 0.084 0.000 1.454 344 F CB -0.320 38.704 39.000 0.039 0.000 1.103 344 F HN 0.367 nan 8.300 nan 0.000 0.577 345 E N 0.121 120.460 120.200 0.232 0.000 2.249 345 E HA 0.255 4.604 4.350 -0.002 0.000 0.280 345 E C -0.391 176.234 176.600 0.042 0.000 1.016 345 E CA -0.232 56.229 56.400 0.101 0.000 0.830 345 E CB 0.853 30.609 29.700 0.095 0.000 1.081 345 E HN -0.109 nan 8.360 nan 0.000 0.395 346 S N 4.013 119.648 115.700 -0.109 0.000 2.499 346 S HA 0.290 4.758 4.470 -0.002 0.000 0.275 346 S C -0.255 174.289 174.600 -0.094 0.000 1.257 346 S CA -0.481 57.580 58.200 -0.230 0.000 1.050 346 S CB 0.181 62.891 63.200 -0.817 0.000 0.937 346 S HN 0.360 nan 8.310 nan 0.000 0.490 347 L N 2.176 123.484 121.223 0.142 0.000 2.322 347 L HA 0.921 5.259 4.340 -0.002 0.000 0.269 347 L C -0.022 177.083 176.870 0.390 0.000 1.012 347 L CA -0.981 53.998 54.840 0.232 0.000 0.815 347 L CB 1.549 43.675 42.059 0.113 0.000 1.295 347 L HN 0.632 nan 8.230 nan 0.000 0.438 348 A N 1.258 124.237 122.820 0.264 0.000 2.449 348 A HA 0.739 5.058 4.320 -0.002 0.000 0.302 348 A C -1.204 176.425 177.584 0.075 0.000 1.048 348 A CA -0.422 51.717 52.037 0.169 0.000 0.708 348 A CB 2.053 21.106 19.000 0.089 0.000 1.274 348 A HN 0.758 nan 8.150 nan 0.000 0.410 349 E N 1.650 121.871 120.200 0.034 0.000 2.356 349 E HA 0.542 4.890 4.350 -0.002 0.000 0.275 349 E C -2.188 174.386 176.600 -0.044 0.000 0.904 349 E CA -0.616 55.782 56.400 -0.003 0.000 0.757 349 E CB 1.924 31.620 29.700 -0.007 0.000 1.232 349 E HN 0.655 nan 8.360 nan 0.000 0.442 350 L N 6.122 127.319 121.223 -0.044 0.000 2.356 350 L HA 0.404 4.743 4.340 -0.002 0.000 0.264 350 L C -2.207 174.622 176.870 -0.068 0.000 1.029 350 L CA -1.902 52.895 54.840 -0.072 0.000 0.897 350 L CB 1.391 43.423 42.059 -0.044 0.000 1.256 350 L HN 0.465 nan 8.230 nan 0.000 0.444 351 P HA -0.237 nan 4.420 nan 0.000 0.217 351 P C 1.409 178.668 177.300 -0.067 0.000 1.148 351 P CA 1.636 64.692 63.100 -0.073 0.000 0.834 351 P CB 0.226 31.863 31.700 -0.104 0.000 0.783 352 A N -0.147 122.620 122.820 -0.088 0.000 2.024 352 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 352 A C 1.697 179.259 177.584 -0.036 0.000 1.164 352 A CA 1.674 53.669 52.037 -0.070 0.000 0.643 352 A CB -1.265 17.692 19.000 -0.071 0.000 0.806 352 A HN 0.425 nan 8.150 nan 0.000 0.451 353 I N -5.434 115.118 120.570 -0.029 0.000 3.241 353 I HA 0.559 4.728 4.170 -0.002 0.000 0.333 353 I C -0.433 175.680 176.117 -0.007 0.000 1.534 353 I CA -0.410 60.882 61.300 -0.014 0.000 0.979 353 I CB 0.039 38.032 38.000 -0.012 0.000 1.497 353 I HN 0.062 nan 8.210 nan 0.000 0.530 368 G N -0.027 108.850 108.800 0.128 0.000 2.569 368 G HA2 0.693 4.652 3.960 -0.002 0.000 0.300 368 G HA3 0.693 4.652 3.960 -0.002 0.000 0.300 368 G C -1.198 173.642 174.900 -0.102 0.000 1.269 368 G CA -0.746 44.407 45.100 0.089 0.000 0.959 368 G HN 0.289 nan 8.290 nan 0.000 0.478 369 I N 0.999 121.333 120.570 -0.395 0.000 2.692 369 I HA 0.205 4.374 4.170 -0.002 0.000 0.284 369 I C 1.349 177.305 176.117 -0.268 0.000 1.159 369 I CA -0.583 60.323 61.300 -0.657 0.000 1.423 369 I CB 0.602 38.191 38.000 -0.685 0.000 1.380 369 I HN 0.480 nan 8.210 nan 0.000 0.580 370 S N 2.274 117.870 115.700 -0.174 0.000 2.561 370 S HA -0.025 4.443 4.470 -0.002 0.000 0.294 370 S C 0.325 174.879 174.600 -0.076 0.000 1.294 370 S CA -0.323 57.849 58.200 -0.047 0.000 1.055 370 S CB 0.101 63.361 63.200 0.100 0.000 0.819 370 S HN 0.658 nan 8.310 nan 0.000 0.503 371 D N 0.866 121.244 120.400 -0.037 0.000 2.363 371 D HA 0.070 4.708 4.640 -0.002 0.000 0.226 371 D C 1.337 177.618 176.300 -0.032 0.000 1.020 371 D CA 0.819 54.797 54.000 -0.037 0.000 0.892 371 D CB -0.046 40.748 40.800 -0.009 0.000 0.900 371 D HN 0.689 nan 8.370 nan 0.000 0.531 372 T N -0.636 113.905 114.554 -0.021 0.000 3.054 372 T HA 0.148 4.497 4.350 -0.002 0.000 0.255 372 T C 0.342 174.947 174.700 -0.159 0.000 1.035 372 T CA -0.457 61.636 62.100 -0.012 0.000 0.941 372 T CB -0.106 68.817 68.868 0.090 0.000 1.026 372 T HN 0.101 nan 8.240 nan 0.000 0.533 373 L N 2.383 123.434 121.223 -0.287 0.000 2.319 373 L HA 0.596 4.935 4.340 -0.002 0.000 0.280 373 L C -1.143 175.419 176.870 -0.513 0.000 1.099 373 L CA -0.485 53.986 54.840 -0.614 0.000 0.828 373 L CB 0.510 42.191 42.059 -0.630 0.000 1.150 373 L HN 0.178 nan 8.230 nan 0.000 0.442 374 I N 5.781 125.922 120.570 -0.715 0.000 2.436 374 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 374 I C -0.416 175.408 176.117 -0.488 0.000 1.010 374 I CA -0.674 60.261 61.300 -0.607 0.000 1.098 374 I CB 1.923 39.405 38.000 -0.863 0.000 1.266 374 I HN 0.621 nan 8.210 nan 0.000 0.434 375 R N 7.287 127.652 120.500 -0.225 0.000 2.338 375 R HA 0.717 5.056 4.340 -0.002 0.000 0.317 375 R C -1.752 174.564 176.300 0.027 0.000 0.968 375 R CA -0.504 55.544 56.100 -0.087 0.000 0.849 375 R CB 1.123 31.384 30.300 -0.064 0.000 1.128 375 R HN 0.618 nan 8.270 nan 0.000 0.448 376 L N 2.622 123.919 121.223 0.123 0.000 2.329 376 L HA 0.403 4.741 4.340 -0.002 0.000 0.279 376 L C -0.114 176.890 176.870 0.223 0.000 1.014 376 L CA -0.853 54.125 54.840 0.229 0.000 0.814 376 L CB 2.080 44.335 42.059 0.326 0.000 1.257 376 L HN 0.595 nan 8.230 nan 0.000 0.424 377 S N 2.426 118.262 115.700 0.226 0.000 2.512 377 S HA 0.378 4.846 4.470 -0.002 0.000 0.291 377 S C -0.288 174.439 174.600 0.212 0.000 1.151 377 S CA -0.606 57.696 58.200 0.171 0.000 1.120 377 S CB 0.215 63.475 63.200 0.100 0.000 1.029 377 S HN 0.316 nan 8.310 nan 0.000 0.485 378 V N 5.336 125.396 119.914 0.244 0.000 2.529 378 V HA 0.345 4.464 4.120 -0.002 0.000 0.292 378 V C 1.527 177.793 176.094 0.287 0.000 1.028 378 V CA 0.289 62.728 62.300 0.232 0.000 1.074 378 V CB 0.316 32.275 31.823 0.227 0.000 0.958 378 V HN 0.842 nan 8.190 nan 0.000 0.481 379 G N 3.735 112.627 108.800 0.153 0.000 2.582 379 G HA2 0.462 4.421 3.960 -0.002 0.000 0.232 379 G HA3 0.462 4.421 3.960 -0.002 0.000 0.232 379 G C 0.264 175.177 174.900 0.022 0.000 1.458 379 G CA -0.812 44.403 45.100 0.192 0.000 1.062 379 G HN 0.644 nan 8.290 nan 0.000 0.566 380 L N 0.240 121.422 121.223 -0.067 0.000 2.928 380 L HA 0.301 4.640 4.340 -0.002 0.000 0.246 380 L C 0.248 177.038 176.870 -0.133 0.000 1.239 380 L CA -0.128 54.605 54.840 -0.178 0.000 1.035 380 L CB -0.127 41.751 42.059 -0.301 0.000 1.360 380 L HN 0.337 nan 8.230 nan 0.000 0.529 381 E N -0.240 119.900 120.200 -0.101 0.000 2.622 381 E HA 0.114 4.463 4.350 -0.002 0.000 0.255 381 E C -0.138 176.409 176.600 -0.088 0.000 1.313 381 E CA -0.431 55.912 56.400 -0.096 0.000 1.011 381 E CB 0.548 30.183 29.700 -0.109 0.000 1.173 381 E HN 0.004 nan 8.360 nan 0.000 0.601 382 D N 1.471 121.825 120.400 -0.076 0.000 2.371 382 D HA -0.071 4.568 4.640 -0.002 0.000 0.256 382 D C 0.899 177.160 176.300 -0.064 0.000 1.193 382 D CA 0.316 54.277 54.000 -0.065 0.000 0.881 382 D CB 0.851 41.618 40.800 -0.055 0.000 1.143 382 D HN 0.537 nan 8.370 nan 0.000 0.473 383 E N 3.317 123.482 120.200 -0.060 0.000 2.108 383 E HA -0.314 4.035 4.350 -0.002 0.000 0.203 383 E C 1.474 178.030 176.600 -0.073 0.000 1.022 383 E CA 1.560 57.925 56.400 -0.059 0.000 0.823 383 E CB 0.130 29.798 29.700 -0.053 0.000 0.744 383 E HN 0.630 nan 8.360 nan 0.000 0.456 384 E N 0.261 120.421 120.200 -0.067 0.000 2.033 384 E HA -0.269 4.079 4.350 -0.002 0.000 0.199 384 E C 1.740 178.293 176.600 -0.077 0.000 1.011 384 E CA 1.963 58.320 56.400 -0.072 0.000 0.815 384 E CB -0.150 29.520 29.700 -0.049 0.000 0.755 384 E HN 0.347 nan 8.360 nan 0.000 0.451 385 D N 0.496 120.862 120.400 -0.057 0.000 2.178 385 D HA -0.153 4.486 4.640 -0.002 0.000 0.201 385 D C 2.188 178.472 176.300 -0.026 0.000 0.980 385 D CA 0.835 54.810 54.000 -0.041 0.000 0.842 385 D CB -0.207 40.569 40.800 -0.039 0.000 0.948 385 D HN 0.317 nan 8.370 nan 0.000 0.472 386 L N -0.084 121.120 121.223 -0.032 0.000 2.027 386 L HA -0.148 4.190 4.340 -0.002 0.000 0.206 386 L C 2.331 179.222 176.870 0.036 0.000 1.074 386 L CA 0.407 55.284 54.840 0.062 0.000 0.745 386 L CB -0.341 41.740 42.059 0.036 0.000 0.898 386 L HN 0.041 nan 8.230 nan 0.000 0.433 387 L N 0.138 121.257 121.223 -0.173 0.000 2.042 387 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 387 L C 2.533 179.104 176.870 -0.500 0.000 1.076 387 L CA 1.780 56.286 54.840 -0.557 0.000 0.749 387 L CB -0.779 40.919 42.059 -0.601 0.000 0.893 387 L HN 0.275 nan 8.230 nan 0.000 0.432 388 E N -1.258 118.813 120.200 -0.216 0.000 2.152 388 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 388 E C 1.683 178.285 176.600 0.003 0.000 0.983 388 E CA 1.027 57.375 56.400 -0.086 0.000 0.818 388 E CB -0.062 29.614 29.700 -0.040 0.000 0.758 388 E HN 0.493 nan 8.360 nan 0.000 0.467 389 D N 0.939 121.365 120.400 0.042 0.000 2.097 389 D HA -0.114 4.524 4.640 -0.002 0.000 0.197 389 D C 1.940 178.318 176.300 0.130 0.000 0.984 389 D CA 0.860 54.925 54.000 0.110 0.000 0.826 389 D CB 0.010 40.933 40.800 0.205 0.000 0.973 389 D HN 0.051 nan 8.370 nan 0.000 0.460 390 L N 0.064 121.371 121.223 0.140 0.000 2.017 390 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 390 L C 2.237 179.312 176.870 0.341 0.000 1.073 390 L CA 1.637 56.618 54.840 0.235 0.000 0.745 390 L CB -0.583 41.573 42.059 0.162 0.000 0.894 390 L HN 0.129 nan 8.230 nan 0.000 0.432 391 D N -0.582 119.985 120.400 0.278 0.000 2.123 391 D HA -0.263 4.376 4.640 -0.002 0.000 0.196 391 D C 2.224 178.685 176.300 0.268 0.000 0.992 391 D CA 1.161 55.393 54.000 0.386 0.000 0.833 391 D CB -0.010 41.022 40.800 0.385 0.000 0.954 391 D HN 0.201 nan 8.370 nan 0.000 0.455 392 Q N 0.346 120.255 119.800 0.181 0.000 2.050 392 Q HA -0.161 4.177 4.340 -0.002 0.000 0.202 392 Q C 2.043 178.125 176.000 0.137 0.000 0.980 392 Q CA 1.908 57.789 55.803 0.131 0.000 0.840 392 Q CB -0.472 28.316 28.738 0.084 0.000 0.898 392 Q HN 0.318 nan 8.270 nan 0.000 0.424 393 A N 0.973 123.896 122.820 0.172 0.000 1.930 393 A HA -0.080 4.239 4.320 -0.002 0.000 0.217 393 A C 2.341 180.145 177.584 0.367 0.000 1.175 393 A CA 1.112 53.261 52.037 0.188 0.000 0.627 393 A CB -0.623 18.375 19.000 -0.004 0.000 0.815 393 A HN 0.410 nan 8.150 nan 0.000 0.443 394 L N -0.701 120.776 121.223 0.423 0.000 2.027 394 L HA -0.183 4.156 4.340 -0.002 0.000 0.206 394 L C 2.593 179.480 176.870 0.029 0.000 1.074 394 L CA 1.625 56.629 54.840 0.274 0.000 0.745 394 L CB -0.386 41.844 42.059 0.285 0.000 0.898 394 L HN 0.328 nan 8.230 nan 0.000 0.433 395 K N -0.087 120.364 120.400 0.084 0.000 2.103 395 K HA -0.170 4.148 4.320 -0.002 0.000 0.207 395 K C 2.173 178.729 176.600 -0.074 0.000 1.048 395 K CA 1.398 57.689 56.287 0.006 0.000 0.930 395 K CB -0.247 32.334 32.500 0.134 0.000 0.716 395 K HN 0.301 nan 8.250 nan 0.000 0.444 396 A N 1.197 124.007 122.820 -0.017 0.000 1.969 396 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 396 A C 2.117 179.626 177.584 -0.126 0.000 1.169 396 A CA 1.635 53.645 52.037 -0.046 0.000 0.635 396 A CB -0.378 18.616 19.000 -0.009 0.000 0.810 396 A HN 0.317 nan 8.150 nan 0.000 0.445 397 A N -1.263 121.463 122.820 -0.157 0.000 2.259 397 A HA 0.200 4.519 4.320 -0.002 0.000 0.208 397 A C 0.362 177.475 177.584 -0.785 0.000 1.201 397 A CA 0.080 51.914 52.037 -0.337 0.000 0.824 397 A CB -0.284 18.607 19.000 -0.181 0.000 0.838 397 A HN 0.547 nan 8.150 nan 0.000 0.485 398 H N -0.431 118.377 119.070 -0.437 0.000 2.895 398 H HA 0.215 4.769 4.556 -0.002 0.000 0.282 398 H C -2.874 172.231 175.328 -0.372 0.000 1.338 398 H CA -1.478 54.199 56.048 -0.618 0.000 1.595 398 H CB 0.564 29.265 29.762 -1.767 0.000 1.771 398 H HN 0.207 nan 8.280 nan 0.000 0.573 399 P HA 0.000 nan 4.420 nan 0.000 0.216 399 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 399 P CB 0.000 31.678 31.700 -0.037 0.000 0.726