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 2dbu_1_C DATA FIRST_RESID 30 DATA SEQUENCE PPVSYGVEED VFHPVRAKQG XVASVDATAT QVGVDILKEG GNAVDAAVAV DATA SEQUENCE GYALAVTHPQ AGNLGGGGFX LIRSKNGNTT AIDFREXAPA KATRDXFLDD DATA SEQUENCE QGNPDSKKSL TSHLASGTPG TVAGFSLALD KYGTXPLNKV VQPAFKLARD DATA SEQUENCE GFIVNDALAD DLKTYGSEVL PNHENSKAIF WKEGEPLKKG DTLVQANLAK DATA SEQUENCE SLEXIAENGP DEFYKGTIAE QIAQEXQKNG GLITKEDLAA YKAVERTPIS DATA SEQUENCE GDYRGYQVYS XPPPSSGGIH IVQILNILEN FDXKKYGFGS ADAXQIXAEA DATA SEQUENCE EKYAYADRSE YLGDPDFVKV PWQALTNKAY AKSIADQIDI NKAKPSSEIR DATA SEQUENCE PGKLAPYE 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.333 177.300 0.055 0.000 1.155 30 P CA 0.000 63.152 63.100 0.087 0.000 0.800 30 P CB 0.000 31.754 31.700 0.090 0.000 0.726 31 P HA 0.487 nan 4.420 nan 0.000 0.307 31 P C -0.624 176.709 177.300 0.055 0.000 1.306 31 P CA -0.320 62.821 63.100 0.067 0.000 0.742 31 P CB 0.648 32.385 31.700 0.061 0.000 1.349 32 V N -0.946 118.996 119.914 0.045 0.000 2.975 32 V HA 0.493 4.612 4.120 -0.000 0.000 0.318 32 V C 0.165 176.208 176.094 -0.085 0.000 1.077 32 V CA -0.464 61.808 62.300 -0.047 0.000 1.000 32 V CB 1.490 33.250 31.823 -0.105 0.000 1.066 32 V HN 0.796 nan 8.190 nan 0.000 0.452 33 S N 0.417 116.011 115.700 -0.176 0.000 2.594 33 S HA 0.536 5.006 4.470 -0.000 0.000 0.296 33 S C -0.571 173.907 174.600 -0.203 0.000 1.124 33 S CA -0.447 57.695 58.200 -0.098 0.000 1.011 33 S CB 0.730 63.915 63.200 -0.025 0.000 1.016 33 S HN 0.542 nan 8.310 nan 0.000 0.485 34 Y N 3.119 123.446 120.300 0.045 0.000 2.457 34 Y HA 0.432 4.982 4.550 -0.000 0.000 0.263 34 Y C 1.406 177.337 175.900 0.052 0.000 1.164 34 Y CA 0.398 58.526 58.100 0.045 0.000 1.274 34 Y CB 0.323 38.809 38.460 0.044 0.000 1.097 34 Y HN 1.013 nan 8.280 nan 0.000 0.523 35 G N 0.543 109.437 108.800 0.156 0.000 3.067 35 G HA2 0.140 4.099 3.960 -0.000 0.000 0.686 35 G HA3 0.140 4.099 3.960 -0.000 0.000 0.686 35 G C -0.978 174.010 174.900 0.147 0.000 1.119 35 G CA -0.705 44.479 45.100 0.140 0.000 0.790 35 G HN 0.515 nan 8.290 nan 0.000 0.605 36 V N -0.605 119.391 119.914 0.136 0.000 3.155 36 V HA 0.947 5.067 4.120 -0.000 0.000 0.313 36 V C 1.467 177.653 176.094 0.153 0.000 1.162 36 V CA 0.365 62.736 62.300 0.117 0.000 1.048 36 V CB 1.762 33.635 31.823 0.084 0.000 1.092 36 V HN 1.442 nan 8.190 nan 0.000 0.447 37 E N 0.921 121.179 120.200 0.097 0.000 2.160 37 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 37 E C 1.497 178.193 176.600 0.160 0.000 0.991 37 E CA 2.039 58.490 56.400 0.086 0.000 0.810 37 E CB -0.611 29.101 29.700 0.021 0.000 0.742 37 E HN 0.970 nan 8.360 nan 0.000 0.466 38 E N 0.842 121.107 120.200 0.109 0.000 2.481 38 E HA -0.033 4.316 4.350 -0.000 0.000 0.195 38 E C -0.203 176.424 176.600 0.046 0.000 1.047 38 E CA 0.085 56.529 56.400 0.073 0.000 0.867 38 E CB -0.124 29.599 29.700 0.038 0.000 0.858 38 E HN 0.158 nan 8.360 nan 0.000 0.513 39 D N 1.101 121.534 120.400 0.055 0.000 2.362 39 D HA -0.014 4.626 4.640 -0.000 0.000 0.242 39 D C 1.247 177.366 176.300 -0.302 0.000 1.132 39 D CA -0.115 53.829 54.000 -0.092 0.000 0.907 39 D CB 2.184 42.929 40.800 -0.091 0.000 1.195 39 D HN -0.110 nan 8.370 nan 0.000 0.429 40 V N 0.790 120.494 119.914 -0.349 0.000 2.488 40 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 40 V C 0.505 176.066 176.094 -0.888 0.000 1.046 40 V CA 1.126 63.080 62.300 -0.575 0.000 1.053 40 V CB -0.239 31.201 31.823 -0.640 0.000 0.679 40 V HN 0.334 nan 8.190 nan 0.000 0.458 41 F N -0.544 119.167 119.950 -0.397 0.000 2.458 41 F HA 0.575 5.102 4.527 -0.000 0.000 0.336 41 F C 0.026 175.569 175.800 -0.428 0.000 1.114 41 F CA -0.828 56.970 58.000 -0.337 0.000 0.987 41 F CB 0.862 39.758 39.000 -0.174 0.000 1.130 41 F HN 0.069 nan 8.300 nan 0.000 0.458 42 H N 2.454 121.614 119.070 0.150 0.000 2.505 42 H HA 0.434 4.990 4.556 -0.000 0.000 0.338 42 H C -2.034 173.346 175.328 0.086 0.000 1.057 42 H CA -1.760 54.342 56.048 0.090 0.000 1.202 42 H CB 0.937 30.728 29.762 0.049 0.000 1.466 42 H HN 0.421 nan 8.280 nan 0.000 0.499 43 P HA 0.104 nan 4.420 nan 0.000 0.276 43 P C -0.350 177.014 177.300 0.108 0.000 1.252 43 P CA -0.557 62.615 63.100 0.121 0.000 0.802 43 P CB 1.141 32.902 31.700 0.102 0.000 1.035 44 V N 2.164 122.124 119.914 0.077 0.000 2.686 44 V HA 0.203 4.323 4.120 -0.000 0.000 0.295 44 V C 1.029 177.154 176.094 0.052 0.000 1.055 44 V CA -0.110 62.224 62.300 0.057 0.000 1.050 44 V CB 0.094 31.942 31.823 0.042 0.000 0.984 44 V HN 0.512 nan 8.190 nan 0.000 0.482 45 R N 2.138 122.662 120.500 0.040 0.000 2.637 45 R HA 0.845 5.185 4.340 -0.000 0.000 0.291 45 R C -0.726 175.586 176.300 0.020 0.000 0.963 45 R CA -0.395 55.725 56.100 0.033 0.000 0.901 45 R CB 2.093 32.409 30.300 0.027 0.000 1.160 45 R HN 0.879 nan 8.270 nan 0.000 0.457 46 A N 1.536 124.367 122.820 0.017 0.000 2.594 46 A HA 0.365 4.684 4.320 -0.000 0.000 0.295 46 A C -0.529 177.058 177.584 0.004 0.000 1.071 46 A CA -0.787 51.256 52.037 0.010 0.000 0.685 46 A CB 1.712 20.719 19.000 0.011 0.000 1.285 46 A HN 0.792 nan 8.150 nan 0.000 0.405 47 K N -0.025 120.375 120.400 -0.000 0.000 2.334 47 K HA 0.086 4.406 4.320 -0.000 0.000 0.195 47 K C 1.352 177.949 176.600 -0.004 0.000 1.045 47 K CA 0.888 57.172 56.287 -0.005 0.000 1.004 47 K CB 0.458 32.954 32.500 -0.007 0.000 0.837 47 K HN 0.741 nan 8.250 nan 0.000 0.510 48 Q N -0.381 119.419 119.800 -0.001 0.000 2.596 48 Q HA 0.184 4.524 4.340 -0.000 0.000 0.190 48 Q C 0.803 176.804 176.000 0.002 0.000 0.905 48 Q CA 0.204 56.007 55.803 -0.000 0.000 0.846 48 Q CB 0.575 29.312 28.738 -0.001 0.000 1.117 48 Q HN 0.182 nan 8.270 nan 0.000 0.630 52 A N 3.089 125.906 122.820 -0.005 0.000 2.319 52 A HA 1.020 5.339 4.320 -0.000 0.000 0.310 52 A C -0.200 177.372 177.584 -0.019 0.000 1.152 52 A CA 0.149 52.180 52.037 -0.009 0.000 0.783 52 A CB 1.670 20.669 19.000 -0.002 0.000 1.184 52 A HN 1.729 nan 8.150 nan 0.000 0.474 53 S N 0.846 116.526 115.700 -0.034 0.000 2.638 53 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 53 S C 0.203 174.753 174.600 -0.084 0.000 1.157 53 S CA 0.127 58.293 58.200 -0.056 0.000 0.826 53 S CB 1.160 64.323 63.200 -0.062 0.000 1.139 53 S HN 1.416 nan 8.310 nan 0.000 0.474 54 V N 0.564 120.393 119.914 -0.141 0.000 3.380 54 V HA 0.188 4.308 4.120 -0.000 0.000 0.268 54 V C -0.029 175.946 176.094 -0.197 0.000 1.168 54 V CA 1.884 64.072 62.300 -0.187 0.000 1.156 54 V CB -1.080 30.552 31.823 -0.317 0.000 0.785 54 V HN 0.895 nan 8.190 nan 0.000 0.487 55 D N -1.802 118.496 120.400 -0.170 0.000 2.757 55 D HA 0.581 5.221 4.640 -0.000 0.000 0.249 55 D C 0.825 177.079 176.300 -0.076 0.000 1.168 55 D CA 0.336 54.263 54.000 -0.122 0.000 0.870 55 D CB 2.009 42.719 40.800 -0.150 0.000 1.411 55 D HN 0.049 nan 8.370 nan 0.000 0.525 56 A N 2.585 125.377 122.820 -0.046 0.000 1.873 56 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 56 A C 1.976 179.536 177.584 -0.039 0.000 1.193 56 A CA 2.257 54.276 52.037 -0.030 0.000 0.629 56 A CB -1.042 17.952 19.000 -0.010 0.000 0.826 56 A HN 0.667 nan 8.150 nan 0.000 0.447 57 T N 0.305 114.827 114.554 -0.055 0.000 2.684 57 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 57 T C 2.210 176.869 174.700 -0.069 0.000 1.036 57 T CA 1.949 64.008 62.100 -0.068 0.000 1.148 57 T CB -0.566 68.227 68.868 -0.125 0.000 0.863 57 T HN 0.649 nan 8.240 nan 0.000 0.436 58 A N 1.117 123.887 122.820 -0.083 0.000 1.902 58 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 58 A C 2.578 180.134 177.584 -0.047 0.000 1.181 58 A CA 2.106 54.104 52.037 -0.065 0.000 0.623 58 A CB -1.288 17.671 19.000 -0.069 0.000 0.818 58 A HN 0.468 nan 8.150 nan 0.000 0.443 59 T N 0.238 114.765 114.554 -0.046 0.000 2.720 59 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 59 T C 2.036 176.721 174.700 -0.025 0.000 1.037 59 T CA 1.883 63.963 62.100 -0.033 0.000 1.144 59 T CB -0.291 68.559 68.868 -0.029 0.000 0.864 59 T HN 0.666 nan 8.240 nan 0.000 0.444 60 Q N 0.153 119.939 119.800 -0.024 0.000 2.167 60 Q HA -0.033 4.307 4.340 -0.000 0.000 0.202 60 Q C 2.511 178.501 176.000 -0.016 0.000 0.970 60 Q CA 0.891 56.684 55.803 -0.016 0.000 0.855 60 Q CB -0.307 28.423 28.738 -0.014 0.000 0.911 60 Q HN 0.338 nan 8.270 nan 0.000 0.438 61 V N 0.640 120.541 119.914 -0.022 0.000 2.295 61 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 61 V C 2.242 178.325 176.094 -0.018 0.000 1.049 61 V CA 2.073 64.362 62.300 -0.018 0.000 1.024 61 V CB -1.138 30.673 31.823 -0.020 0.000 0.648 61 V HN 0.546 nan 8.190 nan 0.000 0.447 62 G N -0.349 108.437 108.800 -0.023 0.000 2.418 62 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 62 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 62 G C 1.678 176.568 174.900 -0.017 0.000 1.158 62 G CA 1.239 46.325 45.100 -0.024 0.000 0.771 62 G HN 0.381 nan 8.290 nan 0.000 0.545 63 V N 1.388 121.294 119.914 -0.013 0.000 2.343 63 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 63 V C 2.560 178.650 176.094 -0.007 0.000 1.051 63 V CA 2.143 64.438 62.300 -0.008 0.000 1.036 63 V CB -0.425 31.394 31.823 -0.006 0.000 0.654 63 V HN 0.264 nan 8.190 nan 0.000 0.451 64 D N -0.036 120.359 120.400 -0.008 0.000 2.144 64 D HA -0.129 4.511 4.640 -0.000 0.000 0.199 64 D C 2.101 178.397 176.300 -0.007 0.000 0.984 64 D CA 1.090 55.087 54.000 -0.006 0.000 0.834 64 D CB -0.147 40.650 40.800 -0.004 0.000 0.955 64 D HN 0.269 nan 8.370 nan 0.000 0.465 65 I N 0.666 121.229 120.570 -0.010 0.000 2.252 65 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 65 I C 2.485 178.596 176.117 -0.010 0.000 1.102 65 I CA 0.722 62.015 61.300 -0.012 0.000 1.385 65 I CB -0.854 37.135 38.000 -0.019 0.000 1.064 65 I HN 0.066 nan 8.210 nan 0.000 0.414 66 L N 0.304 121.522 121.223 -0.009 0.000 2.017 66 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 66 L C 2.552 179.420 176.870 -0.004 0.000 1.073 66 L CA 1.395 56.232 54.840 -0.006 0.000 0.745 66 L CB -0.628 41.428 42.059 -0.005 0.000 0.894 66 L HN 0.179 nan 8.230 nan 0.000 0.432 67 K N 0.236 120.633 120.400 -0.004 0.000 2.103 67 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 67 K C 1.870 178.468 176.600 -0.003 0.000 1.048 67 K CA 1.527 57.813 56.287 -0.003 0.000 0.930 67 K CB -0.128 32.371 32.500 -0.002 0.000 0.716 67 K HN 0.362 nan 8.250 nan 0.000 0.444 68 E N -0.898 119.300 120.200 -0.004 0.000 2.418 68 E HA -0.067 4.282 4.350 -0.000 0.000 0.197 68 E C 0.903 177.500 176.600 -0.004 0.000 1.026 68 E CA 0.524 56.922 56.400 -0.004 0.000 0.862 68 E CB 0.253 29.951 29.700 -0.005 0.000 0.799 68 E HN 0.543 nan 8.360 nan 0.000 0.518 69 G N 0.282 109.080 108.800 -0.004 0.000 2.192 69 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.193 69 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.193 69 G C 0.469 175.367 174.900 -0.002 0.000 0.999 69 G CA -0.414 44.684 45.100 -0.003 0.000 0.659 69 G HN 0.478 nan 8.290 nan 0.000 0.503 70 G N 0.353 109.150 108.800 -0.005 0.000 2.606 70 G HA2 0.521 4.481 3.960 -0.000 0.000 0.252 70 G HA3 0.521 4.481 3.960 -0.000 0.000 0.252 70 G C 0.386 175.285 174.900 -0.001 0.000 1.206 70 G CA 0.470 45.568 45.100 -0.004 0.000 0.861 70 G HN 0.935 nan 8.290 nan 0.000 0.561 71 N N -0.658 118.044 118.700 0.003 0.000 2.476 71 N HA 0.455 5.195 4.740 -0.000 0.000 0.287 71 N C 1.410 176.922 175.510 0.003 0.000 1.262 71 N CA -0.009 53.045 53.050 0.007 0.000 0.980 71 N CB 0.579 39.076 38.487 0.018 0.000 1.163 71 N HN 0.454 nan 8.380 nan 0.000 0.592 72 A N -0.280 122.542 122.820 0.004 0.000 1.948 72 A HA -0.121 4.198 4.320 -0.000 0.000 0.220 72 A C 2.059 179.641 177.584 -0.003 0.000 1.177 72 A CA 2.007 54.044 52.037 -0.001 0.000 0.636 72 A CB -1.178 17.820 19.000 -0.002 0.000 0.815 72 A HN 0.435 nan 8.150 nan 0.000 0.449 73 V N 0.465 120.386 119.914 0.012 0.000 2.358 73 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 73 V C 2.161 178.249 176.094 -0.010 0.000 1.047 73 V CA 2.114 64.425 62.300 0.019 0.000 1.035 73 V CB -0.757 31.111 31.823 0.075 0.000 0.658 73 V HN 0.527 nan 8.190 nan 0.000 0.452 74 D N 0.743 121.140 120.400 -0.005 0.000 2.104 74 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 74 D C 2.233 178.506 176.300 -0.046 0.000 0.994 74 D CA 1.813 55.800 54.000 -0.022 0.000 0.830 74 D CB -0.262 40.530 40.800 -0.013 0.000 0.959 74 D HN 0.455 nan 8.370 nan 0.000 0.452 75 A N 1.236 124.033 122.820 -0.037 0.000 1.902 75 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 75 A C 2.360 179.900 177.584 -0.073 0.000 1.181 75 A CA 2.186 54.196 52.037 -0.044 0.000 0.623 75 A CB -0.675 18.309 19.000 -0.027 0.000 0.818 75 A HN 0.242 nan 8.150 nan 0.000 0.443 76 A N -0.549 122.224 122.820 -0.079 0.000 1.902 76 A HA -0.022 4.297 4.320 -0.000 0.000 0.217 76 A C 2.214 179.630 177.584 -0.281 0.000 1.181 76 A CA 1.875 53.842 52.037 -0.115 0.000 0.623 76 A CB -0.875 18.089 19.000 -0.059 0.000 0.818 76 A HN 0.402 nan 8.150 nan 0.000 0.443 77 V N -0.306 119.418 119.914 -0.317 0.000 2.427 77 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 77 V C 3.024 178.949 176.094 -0.282 0.000 1.051 77 V CA 1.726 63.700 62.300 -0.544 0.000 1.048 77 V CB -1.179 30.482 31.823 -0.270 0.000 0.666 77 V HN 0.613 nan 8.190 nan 0.000 0.456 78 A N -0.084 122.659 122.820 -0.129 0.000 1.902 78 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 78 A C 2.401 179.965 177.584 -0.034 0.000 1.181 78 A CA 2.116 54.127 52.037 -0.043 0.000 0.623 78 A CB -0.699 18.277 19.000 -0.041 0.000 0.818 78 A HN 0.326 nan 8.150 nan 0.000 0.443 79 V N -0.087 119.778 119.914 -0.081 0.000 2.343 79 V HA -0.175 3.944 4.120 -0.000 0.000 0.247 79 V C 2.815 178.874 176.094 -0.058 0.000 1.051 79 V CA 1.939 64.203 62.300 -0.060 0.000 1.036 79 V CB -1.413 30.374 31.823 -0.059 0.000 0.654 79 V HN 0.624 nan 8.190 nan 0.000 0.451 80 G N -1.683 107.011 108.800 -0.177 0.000 2.440 80 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 80 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 80 G C 1.505 176.406 174.900 0.001 0.000 1.154 80 G CA 0.950 45.974 45.100 -0.126 0.000 0.767 80 G HN 0.527 nan 8.290 nan 0.000 0.552 81 Y N 1.028 121.297 120.300 -0.052 0.000 2.263 81 Y HA 0.116 4.666 4.550 -0.000 0.000 0.292 81 Y C 3.125 179.048 175.900 0.040 0.000 1.130 81 Y CA 0.848 58.977 58.100 0.048 0.000 1.179 81 Y CB -0.044 38.424 38.460 0.014 0.000 0.998 81 Y HN 0.267 nan 8.280 nan 0.000 0.532 82 A N -0.061 122.845 122.820 0.144 0.000 1.902 82 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 82 A C 2.134 179.736 177.584 0.029 0.000 1.181 82 A CA 1.469 53.543 52.037 0.062 0.000 0.623 82 A CB -1.035 17.970 19.000 0.008 0.000 0.818 82 A HN 0.481 nan 8.150 nan 0.000 0.443 83 L N -0.786 120.461 121.223 0.040 0.000 2.201 83 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 83 L C 2.877 179.810 176.870 0.104 0.000 1.105 83 L CA 0.754 55.629 54.840 0.060 0.000 0.775 83 L CB -0.375 41.724 42.059 0.066 0.000 0.913 83 L HN 0.437 nan 8.230 nan 0.000 0.440 84 A N -0.866 122.016 122.820 0.103 0.000 2.172 84 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 84 A C 2.103 179.772 177.584 0.142 0.000 1.154 84 A CA 1.265 53.367 52.037 0.109 0.000 0.701 84 A CB -0.253 18.800 19.000 0.088 0.000 0.789 84 A HN 0.249 nan 8.150 nan 0.000 0.465 85 V N -1.078 118.912 119.914 0.126 0.000 2.743 85 V HA -0.068 4.052 4.120 -0.000 0.000 0.237 85 V C 2.619 178.777 176.094 0.107 0.000 1.113 85 V CA 1.842 64.232 62.300 0.150 0.000 1.141 85 V CB -0.482 31.411 31.823 0.116 0.000 0.873 85 V HN 0.685 nan 8.190 nan 0.000 0.486 86 T N -2.839 111.633 114.554 -0.137 0.000 3.088 86 T HA -0.044 4.306 4.350 -0.000 0.000 0.259 86 T C 0.905 175.617 174.700 0.020 0.000 1.122 86 T CA 0.863 62.709 62.100 -0.424 0.000 1.095 86 T CB -0.256 68.257 68.868 -0.592 0.000 0.930 86 T HN 0.558 nan 8.240 nan 0.000 0.508 87 H N 1.418 120.485 119.070 -0.005 0.000 2.511 87 H HA 0.275 4.831 4.556 -0.000 0.000 0.228 87 H C -2.099 173.258 175.328 0.047 0.000 1.424 87 H CA -1.734 54.332 56.048 0.030 0.000 1.321 87 H CB 1.594 31.355 29.762 -0.002 0.000 1.720 87 H HN 0.129 nan 8.280 nan 0.000 0.512 88 P HA -0.222 nan 4.420 nan 0.000 0.223 88 P C 1.460 178.647 177.300 -0.189 0.000 1.144 88 P CA 0.849 63.934 63.100 -0.024 0.000 0.783 88 P CB 0.245 31.980 31.700 0.060 0.000 0.771 89 Q N -0.224 119.363 119.800 -0.355 0.000 2.224 89 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 89 Q C 1.598 177.422 176.000 -0.293 0.000 0.970 89 Q CA 2.083 57.666 55.803 -0.367 0.000 0.865 89 Q CB -0.716 27.760 28.738 -0.436 0.000 0.922 89 Q HN 0.307 nan 8.270 nan 0.000 0.445 90 A N 0.394 123.059 122.820 -0.258 0.000 1.757 90 A HA 0.396 4.716 4.320 -0.000 0.000 0.205 90 A C 1.193 178.804 177.584 0.046 0.000 1.791 90 A CA 0.334 52.339 52.037 -0.053 0.000 1.282 90 A CB -0.422 18.612 19.000 0.056 0.000 1.297 90 A HN 0.365 nan 8.150 nan 0.000 0.422 91 G N 1.050 109.937 108.800 0.145 0.000 2.414 91 G HA2 0.404 4.364 3.960 -0.000 0.000 0.236 91 G HA3 0.404 4.364 3.960 -0.000 0.000 0.236 91 G C -0.306 174.631 174.900 0.062 0.000 1.293 91 G CA 0.712 45.893 45.100 0.135 0.000 0.869 91 G HN 1.152 nan 8.290 nan 0.000 0.556 92 N N -0.748 117.974 118.700 0.037 0.000 3.185 92 N HA 0.285 5.025 4.740 -0.000 0.000 0.238 92 N C -0.191 175.277 175.510 -0.071 0.000 1.451 92 N CA -0.915 52.134 53.050 -0.003 0.000 0.888 92 N CB 0.777 39.246 38.487 -0.029 0.000 1.413 92 N HN 0.233 nan 8.380 nan 0.000 0.511 93 L N -1.341 119.845 121.223 -0.062 0.000 2.840 93 L HA 0.449 4.789 4.340 -0.000 0.000 0.249 93 L C 1.445 178.246 176.870 -0.116 0.000 1.119 93 L CA 0.414 55.160 54.840 -0.157 0.000 0.930 93 L CB 0.542 42.601 42.059 0.001 0.000 1.295 93 L HN 0.903 nan 8.230 nan 0.000 0.534 94 G N -0.051 108.752 108.800 0.005 0.000 3.284 94 G HA2 0.377 4.337 3.960 -0.000 0.000 0.236 94 G HA3 0.377 4.337 3.960 -0.000 0.000 0.236 94 G C 0.503 175.393 174.900 -0.017 0.000 1.158 94 G CA 0.558 45.692 45.100 0.058 0.000 0.774 94 G HN 0.349 nan 8.290 nan 0.000 0.545 95 G N -0.961 107.793 108.800 -0.077 0.000 3.286 95 G HA2 0.707 4.667 3.960 -0.000 0.000 0.166 95 G HA3 0.707 4.667 3.960 -0.000 0.000 0.166 95 G C -0.141 174.684 174.900 -0.124 0.000 1.155 95 G CA -0.107 44.938 45.100 -0.092 0.000 0.871 95 G HN 0.704 nan 8.290 nan 0.000 0.637 96 G N -2.958 105.758 108.800 -0.140 0.000 2.606 96 G HA2 0.741 4.701 3.960 -0.000 0.000 0.300 96 G HA3 0.741 4.701 3.960 -0.000 0.000 0.300 96 G C -0.519 174.138 174.900 -0.405 0.000 1.360 96 G CA 0.363 45.364 45.100 -0.166 0.000 0.783 96 G HN 1.852 nan 8.290 nan 0.000 0.484 97 G N -1.970 106.201 108.800 -1.049 0.000 2.335 97 G HA2 0.617 4.577 3.960 -0.000 0.000 0.291 97 G HA3 0.617 4.577 3.960 -0.000 0.000 0.291 97 G C -1.873 171.661 174.900 -2.277 0.000 1.261 97 G CA -0.501 43.722 45.100 -1.461 0.000 0.871 97 G HN 0.821 nan 8.290 nan 0.000 0.491 101 I N 4.113 124.632 120.570 -0.085 0.000 2.545 101 I HA 0.632 4.802 4.170 -0.000 0.000 0.292 101 I C -0.504 175.488 176.117 -0.209 0.000 1.040 101 I CA -0.702 60.507 61.300 -0.151 0.000 1.068 101 I CB 2.159 40.001 38.000 -0.262 0.000 1.251 101 I HN 0.589 nan 8.210 nan 0.000 0.424 102 R N 4.262 124.658 120.500 -0.173 0.000 2.500 102 R HA 0.406 4.746 4.340 -0.000 0.000 0.299 102 R C -0.513 175.707 176.300 -0.132 0.000 1.038 102 R CA -0.321 55.668 56.100 -0.185 0.000 0.903 102 R CB 1.709 31.905 30.300 -0.174 0.000 1.177 102 R HN 0.871 nan 8.270 nan 0.000 0.455 103 S N 2.637 118.257 115.700 -0.135 0.000 2.608 103 S HA 0.070 4.540 4.470 -0.000 0.000 0.261 103 S C 1.152 175.723 174.600 -0.049 0.000 1.314 103 S CA -0.409 57.747 58.200 -0.075 0.000 0.992 103 S CB 1.279 64.449 63.200 -0.050 0.000 0.935 103 S HN 0.794 nan 8.310 nan 0.000 0.564 104 K N 0.986 121.372 120.400 -0.024 0.000 2.209 104 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 104 K C 0.986 177.579 176.600 -0.012 0.000 1.048 104 K CA 1.820 58.099 56.287 -0.013 0.000 0.940 104 K CB -0.900 31.598 32.500 -0.003 0.000 0.729 104 K HN 0.775 nan 8.250 nan 0.000 0.451 105 N N 0.005 118.698 118.700 -0.013 0.000 2.383 105 N HA 0.085 4.825 4.740 -0.000 0.000 0.192 105 N C 0.960 176.458 175.510 -0.019 0.000 1.141 105 N CA 0.494 53.539 53.050 -0.008 0.000 0.851 105 N CB 0.757 39.244 38.487 0.001 0.000 0.976 105 N HN 0.419 nan 8.380 nan 0.000 0.465 106 G N -0.064 108.713 108.800 -0.039 0.000 2.176 106 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.253 106 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.253 106 G C -0.295 174.542 174.900 -0.105 0.000 0.979 106 G CA 0.031 45.094 45.100 -0.061 0.000 0.641 106 G HN 0.675 nan 8.290 nan 0.000 0.530 107 N N 1.241 119.885 118.700 -0.093 0.000 2.427 107 N HA 0.351 5.090 4.740 -0.000 0.000 0.269 107 N C -0.467 174.923 175.510 -0.199 0.000 1.235 107 N CA 0.591 53.575 53.050 -0.110 0.000 0.934 107 N CB 0.224 38.677 38.487 -0.057 0.000 1.121 107 N HN 0.154 nan 8.380 nan 0.000 0.480 108 T N 2.428 116.831 114.554 -0.253 0.000 2.770 108 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 108 T C -0.149 174.406 174.700 -0.242 0.000 0.988 108 T CA -0.482 61.412 62.100 -0.344 0.000 0.957 108 T CB 1.700 70.161 68.868 -0.679 0.000 0.930 108 T HN 0.406 nan 8.240 nan 0.000 0.443 109 T N 1.205 115.625 114.554 -0.223 0.000 2.883 109 T HA 0.763 5.113 4.350 -0.000 0.000 0.296 109 T C -1.590 173.052 174.700 -0.097 0.000 1.117 109 T CA -0.549 61.466 62.100 -0.141 0.000 1.006 109 T CB 1.398 70.188 68.868 -0.130 0.000 1.191 109 T HN 0.778 nan 8.240 nan 0.000 0.508 110 A N 2.710 125.507 122.820 -0.040 0.000 2.365 110 A HA 0.850 5.170 4.320 -0.000 0.000 0.318 110 A C -0.989 176.639 177.584 0.074 0.000 1.091 110 A CA -0.716 51.320 52.037 -0.001 0.000 0.763 110 A CB 0.827 19.796 19.000 -0.052 0.000 1.248 110 A HN 0.800 nan 8.150 nan 0.000 0.442 111 I N 2.022 122.690 120.570 0.163 0.000 2.382 111 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 111 I C -1.032 175.299 176.117 0.357 0.000 1.002 111 I CA -0.531 60.926 61.300 0.263 0.000 1.135 111 I CB 1.935 40.135 38.000 0.333 0.000 1.288 111 I HN 0.683 nan 8.210 nan 0.000 0.448 112 D N 7.579 128.159 120.400 0.300 0.000 2.359 112 D HA 0.224 4.864 4.640 -0.000 0.000 0.230 112 D C -0.477 176.019 176.300 0.326 0.000 1.118 112 D CA -0.358 53.849 54.000 0.345 0.000 0.844 112 D CB 0.496 41.444 40.800 0.245 0.000 1.059 112 D HN 0.373 nan 8.370 nan 0.000 0.493 113 F N 2.035 122.064 119.950 0.132 0.000 2.761 113 F HA 0.478 5.005 4.527 -0.000 0.000 0.367 113 F C 0.094 175.884 175.800 -0.015 0.000 1.386 113 F CA -1.359 56.698 58.000 0.095 0.000 1.177 113 F CB -0.123 38.868 39.000 -0.014 0.000 1.092 113 F HN 0.032 nan 8.300 nan 0.000 0.517 114 R N 1.813 122.256 120.500 -0.095 0.000 2.539 114 R HA 0.306 4.645 4.340 -0.000 0.000 0.275 114 R C 0.101 176.455 176.300 0.090 0.000 1.077 114 R CA -0.057 55.922 56.100 -0.201 0.000 1.097 114 R CB 0.506 30.733 30.300 -0.122 0.000 1.018 114 R HN 0.467 nan 8.270 nan 0.000 0.483 118 P HA 0.389 nan 4.420 nan 0.000 0.268 118 P C 1.190 178.520 177.300 0.050 0.000 1.208 118 P CA 0.500 63.639 63.100 0.066 0.000 0.777 118 P CB 0.803 32.533 31.700 0.050 0.000 0.875 119 A N 2.757 125.612 122.820 0.058 0.000 2.076 119 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 119 A C 1.584 179.185 177.584 0.028 0.000 1.160 119 A CA 1.449 53.517 52.037 0.051 0.000 0.653 119 A CB -0.584 18.449 19.000 0.056 0.000 0.801 119 A HN 0.381 nan 8.150 nan 0.000 0.455 120 K N -0.068 120.342 120.400 0.017 0.000 2.404 120 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 120 K C 0.674 177.257 176.600 -0.028 0.000 1.023 120 K CA 0.558 56.844 56.287 -0.003 0.000 1.094 120 K CB -0.529 31.969 32.500 -0.004 0.000 0.841 120 K HN 0.435 nan 8.250 nan 0.000 0.523 121 A N 1.910 124.713 122.820 -0.029 0.000 2.498 121 A HA 0.245 4.565 4.320 -0.000 0.000 0.239 121 A C 0.486 178.025 177.584 -0.074 0.000 1.068 121 A CA 0.163 52.159 52.037 -0.068 0.000 0.766 121 A CB -0.003 18.968 19.000 -0.048 0.000 1.003 121 A HN 0.296 nan 8.150 nan 0.000 0.497 122 T N -0.693 113.791 114.554 -0.116 0.000 2.907 122 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 122 T C 0.964 175.606 174.700 -0.097 0.000 1.043 122 T CA -0.697 61.349 62.100 -0.089 0.000 1.003 122 T CB 1.535 70.354 68.868 -0.082 0.000 1.084 122 T HN 0.702 nan 8.240 nan 0.000 0.483 123 R N 0.554 121.021 120.500 -0.054 0.000 2.113 123 R HA -0.118 4.222 4.340 -0.000 0.000 0.244 123 R C -0.099 176.184 176.300 -0.028 0.000 1.142 123 R CA 1.883 57.965 56.100 -0.030 0.000 0.953 123 R CB -0.232 30.061 30.300 -0.012 0.000 0.860 123 R HN 0.746 nan 8.270 nan 0.000 0.438 127 L N 2.459 123.750 121.223 0.114 0.000 2.350 127 L HA 0.376 4.716 4.340 -0.000 0.000 0.275 127 L C 0.427 177.326 176.870 0.050 0.000 1.099 127 L CA -0.625 54.260 54.840 0.075 0.000 0.808 127 L CB 0.554 42.641 42.059 0.045 0.000 1.149 127 L HN 0.068 nan 8.230 nan 0.000 0.442 128 D N 0.342 120.769 120.400 0.045 0.000 2.440 128 D HA 0.010 4.650 4.640 -0.000 0.000 0.269 128 D C 0.459 176.771 176.300 0.020 0.000 1.249 128 D CA -0.465 53.554 54.000 0.032 0.000 1.055 128 D CB 0.448 41.266 40.800 0.030 0.000 1.104 128 D HN 0.361 nan 8.370 nan 0.000 0.561 129 D N -1.095 119.314 120.400 0.015 0.000 2.149 129 D HA -0.136 4.504 4.640 -0.000 0.000 0.198 129 D C 1.659 177.964 176.300 0.009 0.000 0.990 129 D CA 1.112 55.118 54.000 0.010 0.000 0.839 129 D CB -0.051 40.754 40.800 0.008 0.000 0.948 129 D HN 0.341 nan 8.370 nan 0.000 0.460 130 Q N -0.634 119.173 119.800 0.011 0.000 2.444 130 Q HA 0.166 4.506 4.340 -0.000 0.000 0.206 130 Q C 1.191 177.198 176.000 0.012 0.000 0.948 130 Q CA 0.613 56.422 55.803 0.010 0.000 0.946 130 Q CB 0.642 29.386 28.738 0.010 0.000 1.027 130 Q HN 0.358 nan 8.270 nan 0.000 0.513 131 G N 1.560 110.369 108.800 0.015 0.000 2.137 131 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.237 131 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.237 131 G C -0.268 174.646 174.900 0.023 0.000 1.002 131 G CA 0.039 45.150 45.100 0.018 0.000 0.702 131 G HN 0.420 nan 8.290 nan 0.000 0.515 132 N N 1.129 119.845 118.700 0.026 0.000 2.400 132 N HA 0.512 5.252 4.740 -0.000 0.000 0.288 132 N C -2.865 172.669 175.510 0.041 0.000 1.024 132 N CA -1.939 51.127 53.050 0.027 0.000 0.894 132 N CB 1.806 40.305 38.487 0.019 0.000 1.173 132 N HN -0.027 nan 8.380 nan 0.000 0.487 133 P HA -0.077 nan 4.420 nan 0.000 0.264 133 P C -1.022 176.307 177.300 0.049 0.000 1.183 133 P CA 0.446 63.583 63.100 0.062 0.000 0.763 133 P CB 0.459 32.182 31.700 0.038 0.000 0.807 134 D N 1.565 122.011 120.400 0.077 0.000 2.460 134 D HA 0.092 4.732 4.640 -0.000 0.000 0.232 134 D C 0.984 177.292 176.300 0.014 0.000 1.079 134 D CA -0.308 53.725 54.000 0.056 0.000 0.864 134 D CB 0.586 41.439 40.800 0.089 0.000 1.048 134 D HN 0.179 nan 8.370 nan 0.000 0.523 135 S N 3.419 119.105 115.700 -0.024 0.000 2.419 135 S HA -0.159 4.311 4.470 -0.000 0.000 0.233 135 S C 1.570 176.134 174.600 -0.060 0.000 1.016 135 S CA 0.686 58.843 58.200 -0.071 0.000 0.974 135 S CB -0.045 63.122 63.200 -0.055 0.000 0.786 135 S HN 0.433 nan 8.310 nan 0.000 0.492 136 K N 1.153 121.545 120.400 -0.014 0.000 2.148 136 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 136 K C 2.267 178.883 176.600 0.026 0.000 1.050 136 K CA 1.095 57.385 56.287 0.005 0.000 0.942 136 K CB -0.078 32.435 32.500 0.021 0.000 0.724 136 K HN 0.420 nan 8.250 nan 0.000 0.446 137 K N 0.339 120.777 120.400 0.062 0.000 2.062 137 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 137 K C 2.107 178.770 176.600 0.105 0.000 1.051 137 K CA 1.565 57.952 56.287 0.167 0.000 0.941 137 K CB 0.055 32.758 32.500 0.339 0.000 0.719 137 K HN 0.114 nan 8.250 nan 0.000 0.440 138 S N 0.155 115.709 115.700 -0.243 0.000 2.603 138 S HA 0.076 4.546 4.470 -0.000 0.000 0.220 138 S C 1.609 176.031 174.600 -0.298 0.000 0.967 138 S CA 0.384 58.183 58.200 -0.668 0.000 0.920 138 S CB -0.016 62.489 63.200 -1.158 0.000 0.773 138 S HN 0.157 nan 8.310 nan 0.000 0.529 139 L N 0.456 121.590 121.223 -0.149 0.000 2.694 139 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 139 L C 2.133 178.970 176.870 -0.054 0.000 1.048 139 L CA 0.926 55.706 54.840 -0.099 0.000 0.887 139 L CB 0.166 42.174 42.059 -0.085 0.000 1.265 139 L HN 0.469 nan 8.230 nan 0.000 0.492 140 T N -4.086 110.455 114.554 -0.021 0.000 2.975 140 T HA 0.156 4.506 4.350 -0.000 0.000 0.257 140 T C 0.793 175.511 174.700 0.029 0.000 1.003 140 T CA 0.184 62.285 62.100 0.001 0.000 0.932 140 T CB 0.176 69.057 68.868 0.022 0.000 1.087 140 T HN 0.164 nan 8.240 nan 0.000 0.512 141 S N 0.556 116.291 115.700 0.059 0.000 2.707 141 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 141 S C 0.638 175.295 174.600 0.095 0.000 1.179 141 S CA -0.420 57.856 58.200 0.127 0.000 0.992 141 S CB 0.654 63.947 63.200 0.156 0.000 1.030 141 S HN 0.245 nan 8.310 nan 0.000 0.554 142 H N 0.203 119.307 119.070 0.057 0.000 2.545 142 H HA 0.188 4.744 4.556 -0.000 0.000 0.282 142 H C 1.205 176.569 175.328 0.060 0.000 1.020 142 H CA 1.144 57.215 56.048 0.038 0.000 1.243 142 H CB -0.506 29.272 29.762 0.027 0.000 1.377 142 H HN 0.422 nan 8.280 nan 0.000 0.581 143 L N -0.621 120.721 121.223 0.199 0.000 2.478 143 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 143 L C 2.231 179.271 176.870 0.283 0.000 1.140 143 L CA 0.478 55.439 54.840 0.201 0.000 0.842 143 L CB -0.130 42.049 42.059 0.200 0.000 0.953 143 L HN 0.289 nan 8.230 nan 0.000 0.452 144 A N -0.922 122.010 122.820 0.188 0.000 2.167 144 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 144 A C 1.224 178.846 177.584 0.062 0.000 1.151 144 A CA 0.264 52.364 52.037 0.105 0.000 0.735 144 A CB -0.107 18.889 19.000 -0.006 0.000 0.802 144 A HN 0.285 nan 8.150 nan 0.000 0.467 145 S N 0.089 115.823 115.700 0.057 0.000 2.537 145 S HA 0.525 4.995 4.470 -0.000 0.000 0.275 145 S C 0.463 175.098 174.600 0.057 0.000 1.272 145 S CA -0.178 58.039 58.200 0.029 0.000 1.050 145 S CB 1.443 64.644 63.200 0.002 0.000 0.961 145 S HN 0.552 nan 8.310 nan 0.000 0.496 146 G N 1.118 109.943 108.800 0.041 0.000 2.461 146 G HA2 0.486 4.446 3.960 -0.000 0.000 0.329 146 G HA3 0.486 4.446 3.960 -0.000 0.000 0.329 146 G C -0.506 174.427 174.900 0.055 0.000 1.170 146 G CA -0.681 44.454 45.100 0.059 0.000 0.935 146 G HN 0.564 nan 8.290 nan 0.000 0.492 147 T N 3.145 117.753 114.554 0.090 0.000 2.793 147 T HA 0.253 4.603 4.350 -0.000 0.000 0.289 147 T C -2.129 172.553 174.700 -0.031 0.000 0.956 147 T CA -0.204 61.953 62.100 0.094 0.000 1.177 147 T CB 0.854 69.846 68.868 0.207 0.000 0.897 147 T HN 0.200 nan 8.240 nan 0.000 0.533 148 P HA 0.211 nan 4.420 nan 0.000 0.266 148 P C 0.766 177.805 177.300 -0.436 0.000 1.195 148 P CA -0.012 63.017 63.100 -0.120 0.000 0.768 148 P CB 0.508 32.254 31.700 0.078 0.000 0.838 149 G N 0.871 109.401 108.800 -0.450 0.000 3.104 149 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.237 149 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.237 149 G C 1.123 175.912 174.900 -0.185 0.000 1.035 149 G CA 0.113 44.910 45.100 -0.506 0.000 0.844 149 G HN 0.352 nan 8.290 nan 0.000 0.531 150 T N 1.387 115.761 114.554 -0.301 0.000 2.635 150 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 150 T C 2.571 176.725 174.700 -0.909 0.000 1.040 150 T CA 1.759 63.444 62.100 -0.692 0.000 1.156 150 T CB -0.248 68.254 68.868 -0.609 0.000 0.863 150 T HN 0.035 nan 8.240 nan 0.000 0.430 151 V N 1.580 121.104 119.914 -0.650 0.000 2.332 151 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 151 V C 2.840 178.882 176.094 -0.086 0.000 1.055 151 V CA 1.798 63.880 62.300 -0.363 0.000 1.038 151 V CB -1.205 30.327 31.823 -0.484 0.000 0.651 151 V HN 0.560 nan 8.190 nan 0.000 0.450 152 A N 0.365 123.198 122.820 0.023 0.000 1.898 152 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 152 A C 2.424 179.971 177.584 -0.061 0.000 1.181 152 A CA 1.893 53.942 52.037 0.020 0.000 0.620 152 A CB -1.196 17.802 19.000 -0.003 0.000 0.819 152 A HN 0.525 nan 8.150 nan 0.000 0.442 153 G N -1.104 107.538 108.800 -0.264 0.000 2.418 153 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.217 153 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.217 153 G C 1.300 176.010 174.900 -0.317 0.000 1.158 153 G CA 1.080 45.920 45.100 -0.433 0.000 0.771 153 G HN 0.368 nan 8.290 nan 0.000 0.545 154 F N 1.669 121.348 119.950 -0.450 0.000 2.186 154 F HA 0.029 4.556 4.527 -0.000 0.000 0.299 154 F C 2.993 178.758 175.800 -0.058 0.000 1.090 154 F CA 0.825 58.684 58.000 -0.235 0.000 1.307 154 F CB -0.771 38.111 39.000 -0.196 0.000 1.019 154 F HN 0.104 nan 8.300 nan 0.000 0.489 155 S N 0.164 115.959 115.700 0.159 0.000 2.387 155 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 155 S C 2.219 176.865 174.600 0.076 0.000 1.026 155 S CA 0.454 58.727 58.200 0.121 0.000 0.972 155 S CB -0.441 62.828 63.200 0.115 0.000 0.814 155 S HN 0.353 nan 8.310 nan 0.000 0.477 156 L N 1.258 122.518 121.223 0.061 0.000 1.994 156 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 156 L C 2.457 179.372 176.870 0.075 0.000 1.071 156 L CA 1.629 56.499 54.840 0.052 0.000 0.745 156 L CB -0.585 41.512 42.059 0.063 0.000 0.892 156 L HN 0.342 nan 8.230 nan 0.000 0.431 157 A N -0.354 122.548 122.820 0.137 0.000 1.902 157 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 157 A C 2.150 179.828 177.584 0.157 0.000 1.181 157 A CA 1.835 54.004 52.037 0.220 0.000 0.623 157 A CB -0.878 18.260 19.000 0.230 0.000 0.818 157 A HN 0.478 nan 8.150 nan 0.000 0.443 158 L N 0.148 121.434 121.223 0.105 0.000 2.017 158 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 158 L C 1.661 178.546 176.870 0.025 0.000 1.073 158 L CA 2.517 57.396 54.840 0.065 0.000 0.745 158 L CB -0.602 41.492 42.059 0.058 0.000 0.894 158 L HN 0.348 nan 8.230 nan 0.000 0.432 159 D N -0.580 119.825 120.400 0.007 0.000 2.144 159 D HA -0.213 4.427 4.640 -0.000 0.000 0.199 159 D C 2.107 178.351 176.300 -0.094 0.000 0.984 159 D CA 1.416 55.397 54.000 -0.031 0.000 0.834 159 D CB -0.006 40.779 40.800 -0.025 0.000 0.955 159 D HN 0.400 nan 8.370 nan 0.000 0.465 160 K N -1.028 119.269 120.400 -0.171 0.000 2.202 160 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 160 K C 0.964 177.239 176.600 -0.541 0.000 1.051 160 K CA 0.500 56.535 56.287 -0.419 0.000 0.977 160 K CB 0.259 32.371 32.500 -0.648 0.000 0.792 160 K HN 0.083 nan 8.250 nan 0.000 0.469 161 Y N -0.616 119.692 120.300 0.013 0.000 2.453 161 Y HA 0.346 4.896 4.550 -0.000 0.000 0.247 161 Y C 0.981 176.883 175.900 0.004 0.000 1.124 161 Y CA -0.339 57.766 58.100 0.008 0.000 1.243 161 Y CB 0.807 39.275 38.460 0.012 0.000 1.213 161 Y HN 0.020 nan 8.280 nan 0.000 0.523 162 G N 0.099 108.961 108.800 0.104 0.000 2.532 162 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 162 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 162 G C -0.130 174.788 174.900 0.031 0.000 1.349 162 G CA 0.066 45.203 45.100 0.063 0.000 1.038 162 G HN 0.092 nan 8.290 nan 0.000 0.518 166 L N 2.160 123.357 121.223 -0.042 0.000 2.043 166 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 166 L C 2.148 178.941 176.870 -0.128 0.000 1.075 166 L CA 2.859 57.655 54.840 -0.072 0.000 0.752 166 L CB -0.753 41.279 42.059 -0.045 0.000 0.891 166 L HN 0.631 nan 8.230 nan 0.000 0.432 167 N N -1.156 117.481 118.700 -0.105 0.000 2.149 167 N HA -0.261 4.479 4.740 -0.000 0.000 0.188 167 N C 1.572 177.014 175.510 -0.113 0.000 1.019 167 N CA 1.445 54.420 53.050 -0.125 0.000 0.857 167 N CB -0.423 38.004 38.487 -0.101 0.000 0.997 167 N HN 0.338 nan 8.380 nan 0.000 0.426 168 K N 0.913 121.263 120.400 -0.082 0.000 2.103 168 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 168 K C 2.195 178.754 176.600 -0.068 0.000 1.052 168 K CA 1.045 57.295 56.287 -0.061 0.000 0.945 168 K CB -0.462 32.013 32.500 -0.042 0.000 0.722 168 K HN 0.407 nan 8.250 nan 0.000 0.443 169 V N -2.021 117.837 119.914 -0.094 0.000 3.306 169 V HA 0.014 4.133 4.120 -0.000 0.000 0.264 169 V C 1.931 177.931 176.094 -0.157 0.000 1.149 169 V CA 0.530 62.772 62.300 -0.097 0.000 1.143 169 V CB -0.199 31.575 31.823 -0.081 0.000 0.767 169 V HN -0.152 nan 8.190 nan 0.000 0.476 170 V N -0.046 119.719 119.914 -0.249 0.000 2.992 170 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 170 V C 2.515 178.554 176.094 -0.092 0.000 1.090 170 V CA 1.447 63.535 62.300 -0.352 0.000 1.101 170 V CB 0.189 31.698 31.823 -0.524 0.000 0.743 170 V HN 0.581 nan 8.190 nan 0.000 0.468 171 Q N 1.241 121.015 119.800 -0.044 0.000 2.096 171 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 171 Q C -0.215 175.863 176.000 0.130 0.000 0.993 171 Q CA 2.730 58.578 55.803 0.076 0.000 0.862 171 Q CB -1.523 27.238 28.738 0.038 0.000 0.915 171 Q HN 0.429 nan 8.270 nan 0.000 0.416 172 P HA -0.167 nan 4.420 nan 0.000 0.215 172 P C 0.778 178.117 177.300 0.065 0.000 1.157 172 P CA 2.269 65.400 63.100 0.051 0.000 0.874 172 P CB -0.390 31.323 31.700 0.022 0.000 0.790 173 A N -1.120 121.752 122.820 0.086 0.000 1.902 173 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 173 A C 2.120 179.789 177.584 0.142 0.000 1.181 173 A CA 1.458 53.565 52.037 0.116 0.000 0.623 173 A CB -1.870 17.242 19.000 0.187 0.000 0.818 173 A HN 0.160 nan 8.150 nan 0.000 0.443 174 F N 0.982 120.947 119.950 0.025 0.000 2.095 174 F HA -0.187 4.340 4.527 0.000 0.000 0.298 174 F C 2.081 177.904 175.800 0.040 0.000 1.104 174 F CA 2.229 60.246 58.000 0.029 0.000 1.232 174 F CB -0.296 38.702 39.000 -0.003 0.000 0.987 174 F HN 0.140 nan 8.300 nan 0.000 0.475 175 K N 0.242 120.531 120.400 -0.184 0.000 2.097 175 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 175 K C 2.165 178.668 176.600 -0.161 0.000 1.049 175 K CA 1.698 57.821 56.287 -0.272 0.000 0.933 175 K CB -0.440 32.022 32.500 -0.065 0.000 0.717 175 K HN 0.359 nan 8.250 nan 0.000 0.442 176 L N 0.403 121.599 121.223 -0.045 0.000 2.083 176 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 176 L C 2.534 179.464 176.870 0.099 0.000 1.083 176 L CA 1.086 55.955 54.840 0.049 0.000 0.752 176 L CB -0.461 41.615 42.059 0.029 0.000 0.899 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 A N -0.238 122.596 122.820 0.024 0.000 1.897 177 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 177 A C 2.441 179.982 177.584 -0.070 0.000 1.181 177 A CA 1.288 53.349 52.037 0.039 0.000 0.620 177 A CB -0.432 18.605 19.000 0.063 0.000 0.821 177 A HN 0.301 nan 8.150 nan 0.000 0.443 178 R N -0.247 120.102 120.500 -0.252 0.000 2.061 178 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 178 R C 1.192 177.395 176.300 -0.163 0.000 1.140 178 R CA 1.870 57.798 56.100 -0.285 0.000 0.940 178 R CB -0.327 29.608 30.300 -0.608 0.000 0.839 178 R HN 0.409 nan 8.270 nan 0.000 0.429 179 D N -0.546 119.765 120.400 -0.148 0.000 2.234 179 D HA 0.096 4.736 4.640 -0.000 0.000 0.205 179 D C 0.894 177.175 176.300 -0.032 0.000 0.962 179 D CA 1.241 55.196 54.000 -0.075 0.000 0.855 179 D CB 0.057 40.823 40.800 -0.057 0.000 0.951 179 D HN 0.532 nan 8.370 nan 0.000 0.500 180 G N 0.548 109.352 108.800 0.007 0.000 2.746 180 G HA2 0.032 3.992 3.960 -0.000 0.000 0.685 180 G HA3 0.032 3.992 3.960 -0.000 0.000 0.685 180 G C -0.617 174.358 174.900 0.125 0.000 1.350 180 G CA -0.458 44.650 45.100 0.014 0.000 0.837 180 G HN 0.286 nan 8.290 nan 0.000 0.564 181 F N -1.930 118.017 119.950 -0.005 0.000 2.645 181 F HA 0.813 5.340 4.527 -0.000 0.000 0.310 181 F C -0.206 175.601 175.800 0.013 0.000 1.102 181 F CA -1.963 56.040 58.000 0.006 0.000 0.952 181 F CB 1.013 40.025 39.000 0.019 0.000 1.326 181 F HN 0.565 nan 8.300 nan 0.000 0.456 182 I N 3.013 123.665 120.570 0.137 0.000 2.471 182 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 182 I C -0.165 176.024 176.117 0.120 0.000 1.079 182 I CA -0.883 60.442 61.300 0.043 0.000 1.398 182 I CB 1.102 39.145 38.000 0.070 0.000 1.403 182 I HN 0.404 nan 8.210 nan 0.000 0.530 183 V N 7.109 127.013 119.914 -0.018 0.000 2.529 183 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 183 V C 0.417 176.569 176.094 0.096 0.000 1.028 183 V CA -0.283 62.051 62.300 0.058 0.000 1.074 183 V CB 0.301 32.110 31.823 -0.024 0.000 0.958 183 V HN 0.902 nan 8.190 nan 0.000 0.481 184 N N 2.879 121.666 118.700 0.145 0.000 2.643 184 N HA 0.246 4.986 4.740 -0.000 0.000 0.305 184 N C 0.392 175.951 175.510 0.080 0.000 1.283 184 N CA -0.748 52.364 53.050 0.104 0.000 0.946 184 N CB 0.414 38.969 38.487 0.114 0.000 1.149 184 N HN 0.425 nan 8.380 nan 0.000 0.600 185 D N -0.617 119.822 120.400 0.065 0.000 2.117 185 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 185 D C 1.756 178.097 176.300 0.068 0.000 0.987 185 D CA 2.327 56.360 54.000 0.054 0.000 0.829 185 D CB -0.304 40.523 40.800 0.045 0.000 0.961 185 D HN 0.637 nan 8.370 nan 0.000 0.460 186 A N 0.427 123.299 122.820 0.086 0.000 1.858 186 A HA -0.149 4.170 4.320 -0.000 0.000 0.216 186 A C 2.035 179.688 177.584 0.116 0.000 1.190 186 A CA 1.080 53.181 52.037 0.106 0.000 0.617 186 A CB -0.821 18.254 19.000 0.125 0.000 0.827 186 A HN 0.245 nan 8.150 nan 0.000 0.443 187 L N -0.344 120.960 121.223 0.134 0.000 2.056 187 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 187 L C 2.698 179.621 176.870 0.087 0.000 1.078 187 L CA 2.116 57.034 54.840 0.130 0.000 0.749 187 L CB -1.009 41.172 42.059 0.203 0.000 0.901 187 L HN 0.362 nan 8.230 nan 0.000 0.433 188 A N -0.515 122.345 122.820 0.066 0.000 1.865 188 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 188 A C 1.980 179.575 177.584 0.018 0.000 1.191 188 A CA 2.056 54.106 52.037 0.021 0.000 0.623 188 A CB -0.962 18.042 19.000 0.007 0.000 0.826 188 A HN 0.531 nan 8.150 nan 0.000 0.444 189 D N 0.170 120.594 120.400 0.040 0.000 2.117 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 189 D C 1.407 177.752 176.300 0.075 0.000 0.987 189 D CA 1.378 55.404 54.000 0.043 0.000 0.829 189 D CB -0.434 40.399 40.800 0.054 0.000 0.961 189 D HN 0.399 nan 8.370 nan 0.000 0.460 190 D N 0.077 120.547 120.400 0.117 0.000 2.117 190 D HA -0.056 4.584 4.640 -0.000 0.000 0.198 190 D C 2.371 178.771 176.300 0.166 0.000 0.982 190 D CA 0.311 54.430 54.000 0.199 0.000 0.828 190 D CB -0.190 40.685 40.800 0.125 0.000 0.967 190 D HN 0.214 nan 8.370 nan 0.000 0.464 191 L N 0.692 121.972 121.223 0.094 0.000 2.046 191 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 191 L C 2.518 179.461 176.870 0.121 0.000 1.077 191 L CA 1.200 56.103 54.840 0.105 0.000 0.747 191 L CB -0.289 41.790 42.059 0.033 0.000 0.896 191 L HN -0.012 nan 8.230 nan 0.000 0.432 192 K N -0.595 119.820 120.400 0.024 0.000 2.025 192 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 192 K C 2.008 178.626 176.600 0.029 0.000 1.049 192 K CA 1.819 58.112 56.287 0.009 0.000 0.933 192 K CB -0.014 32.461 32.500 -0.040 0.000 0.714 192 K HN 0.180 nan 8.250 nan 0.000 0.438 193 T N -0.221 114.316 114.554 -0.029 0.000 2.698 193 T HA -0.090 4.259 4.350 -0.000 0.000 0.260 193 T C 1.571 176.098 174.700 -0.288 0.000 1.044 193 T CA 1.498 63.474 62.100 -0.207 0.000 1.149 193 T CB -0.332 68.326 68.868 -0.351 0.000 0.864 193 T HN 0.279 nan 8.240 nan 0.000 0.419 194 Y N 0.583 120.905 120.300 0.037 0.000 2.441 194 Y HA 0.314 4.864 4.550 -0.000 0.000 0.288 194 Y C 2.771 178.694 175.900 0.039 0.000 1.118 194 Y CA 0.132 58.245 58.100 0.020 0.000 1.215 194 Y CB -0.709 37.743 38.460 -0.014 0.000 1.118 194 Y HN 0.246 nan 8.280 nan 0.000 0.547 195 G N -0.338 108.601 108.800 0.233 0.000 2.440 195 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 195 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 195 G C 1.821 176.852 174.900 0.219 0.000 1.154 195 G CA 1.364 46.602 45.100 0.229 0.000 0.767 195 G HN 0.332 nan 8.290 nan 0.000 0.552 196 S N 0.679 116.597 115.700 0.363 0.000 2.420 196 S HA -0.140 4.330 4.470 -0.000 0.000 0.237 196 S C 2.059 176.675 174.600 0.027 0.000 1.023 196 S CA 1.538 59.899 58.200 0.269 0.000 0.991 196 S CB -0.217 63.154 63.200 0.285 0.000 0.792 196 S HN 0.657 nan 8.310 nan 0.000 0.488 197 E N 0.148 120.366 120.200 0.029 0.000 2.358 197 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 197 E C 1.794 178.378 176.600 -0.026 0.000 1.010 197 E CA 1.150 57.548 56.400 -0.002 0.000 0.856 197 E CB 0.117 29.830 29.700 0.021 0.000 0.795 197 E HN 0.627 nan 8.360 nan 0.000 0.504 198 V N -3.451 116.439 119.914 -0.040 0.000 3.141 198 V HA 0.053 4.173 4.120 -0.000 0.000 0.225 198 V C 1.964 178.044 176.094 -0.022 0.000 1.352 198 V CA -0.235 62.059 62.300 -0.010 0.000 1.316 198 V CB -0.543 31.294 31.823 0.023 0.000 1.126 198 V HN 0.047 nan 8.190 nan 0.000 0.493 199 L N 1.706 122.859 121.223 -0.115 0.000 1.997 199 L HA -0.065 4.275 4.340 -0.000 0.000 0.216 199 L C 0.179 176.863 176.870 -0.311 0.000 1.074 199 L CA 2.690 57.444 54.840 -0.143 0.000 0.763 199 L CB -2.018 39.966 42.059 -0.125 0.000 0.890 199 L HN 0.372 nan 8.230 nan 0.000 0.434 200 P HA -0.138 nan 4.420 nan 0.000 0.230 200 P C 0.482 177.557 177.300 -0.375 0.000 1.158 200 P CA 1.284 63.931 63.100 -0.755 0.000 0.769 200 P CB -0.304 30.725 31.700 -1.119 0.000 0.807 201 N N -1.441 117.074 118.700 -0.308 0.000 2.461 201 N HA -0.025 4.715 4.740 -0.000 0.000 0.188 201 N C -0.329 174.835 175.510 -0.577 0.000 1.134 201 N CA 0.011 52.831 53.050 -0.384 0.000 0.878 201 N CB -0.202 38.041 38.487 -0.407 0.000 0.972 201 N HN 0.399 nan 8.380 nan 0.000 0.456 202 H N -0.478 118.540 119.070 -0.087 0.000 2.744 202 H HA 0.098 4.654 4.556 -0.000 0.000 0.339 202 H C 0.509 175.822 175.328 -0.025 0.000 1.004 202 H CA -0.674 55.355 56.048 -0.030 0.000 1.257 202 H CB 1.723 31.482 29.762 -0.005 0.000 1.552 202 H HN -0.104 nan 8.280 nan 0.000 0.522 203 E N 2.958 123.202 120.200 0.073 0.000 2.048 203 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 203 E C 1.189 177.826 176.600 0.062 0.000 1.021 203 E CA 2.297 58.725 56.400 0.046 0.000 0.825 203 E CB 0.133 29.854 29.700 0.035 0.000 0.756 203 E HN 0.843 nan 8.360 nan 0.000 0.454 204 N N 0.372 119.121 118.700 0.080 0.000 2.120 204 N HA -0.109 4.631 4.740 -0.000 0.000 0.188 204 N C 1.966 177.524 175.510 0.080 0.000 1.024 204 N CA 1.937 55.025 53.050 0.064 0.000 0.852 204 N CB -0.952 37.570 38.487 0.059 0.000 1.003 204 N HN -0.006 nan 8.380 nan 0.000 0.424 205 S N 0.390 116.170 115.700 0.133 0.000 2.368 205 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 205 S C 1.676 176.411 174.600 0.224 0.000 1.029 205 S CA 0.849 59.182 58.200 0.221 0.000 0.988 205 S CB -0.218 63.111 63.200 0.216 0.000 0.838 205 S HN 0.460 nan 8.310 nan 0.000 0.462 206 K N 1.500 121.967 120.400 0.113 0.000 2.057 206 K HA -0.059 4.261 4.320 -0.000 0.000 0.207 206 K C 2.166 178.857 176.600 0.150 0.000 1.049 206 K CA 1.210 57.550 56.287 0.088 0.000 0.931 206 K CB -0.348 32.133 32.500 -0.031 0.000 0.714 206 K HN 0.307 nan 8.250 nan 0.000 0.440 207 A N 0.912 123.778 122.820 0.077 0.000 2.019 207 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 207 A C 1.948 179.523 177.584 -0.015 0.000 1.164 207 A CA 1.271 53.332 52.037 0.039 0.000 0.644 207 A CB -0.312 18.697 19.000 0.015 0.000 0.805 207 A HN 0.343 nan 8.150 nan 0.000 0.449 208 I N -2.955 117.564 120.570 -0.085 0.000 2.512 208 I HA 0.010 4.180 4.170 -0.000 0.000 0.247 208 I C 1.589 177.467 176.117 -0.399 0.000 1.094 208 I CA 0.745 61.839 61.300 -0.343 0.000 1.427 208 I CB -0.054 37.548 38.000 -0.665 0.000 1.149 208 I HN 0.264 nan 8.210 nan 0.000 0.438 209 F N -0.802 119.262 119.950 0.191 0.000 2.754 209 F HA 0.123 4.649 4.527 -0.000 0.000 0.297 209 F C 0.940 176.970 175.800 0.383 0.000 1.122 209 F CA -0.098 58.061 58.000 0.265 0.000 1.400 209 F CB -0.037 39.165 39.000 0.337 0.000 1.117 209 F HN 0.005 nan 8.300 nan 0.000 0.587 210 W N 1.157 122.528 121.300 0.119 0.000 2.578 210 W HA 0.469 5.129 4.660 0.000 0.000 0.353 210 W C -0.280 176.253 176.519 0.023 0.000 1.088 210 W CA -1.000 56.389 57.345 0.074 0.000 1.235 210 W CB 1.658 31.161 29.460 0.072 0.000 1.362 210 W HN -0.415 nan 8.180 nan 0.000 0.592 211 K N 2.687 123.122 120.400 0.059 0.000 2.716 211 K HA 0.093 4.413 4.320 -0.000 0.000 0.249 211 K C -0.778 175.826 176.600 0.007 0.000 1.004 211 K CA -0.127 56.173 56.287 0.021 0.000 0.968 211 K CB 0.631 33.106 32.500 -0.043 0.000 1.214 211 K HN 0.646 nan 8.250 nan 0.000 0.476 212 E N 2.242 122.478 120.200 0.060 0.000 2.358 212 E HA -0.226 4.124 4.350 -0.000 0.000 0.246 212 E C 0.467 177.113 176.600 0.076 0.000 1.127 212 E CA 0.637 57.067 56.400 0.051 0.000 0.726 212 E CB -1.484 28.223 29.700 0.011 0.000 1.272 212 E HN 1.170 nan 8.360 nan 0.000 0.390 213 G N -0.661 108.246 108.800 0.178 0.000 2.184 213 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 213 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 213 G C 0.069 175.114 174.900 0.242 0.000 0.975 213 G CA 0.894 46.144 45.100 0.250 0.000 0.642 213 G HN 0.296 nan 8.290 nan 0.000 0.536 214 E N 0.562 120.732 120.200 -0.049 0.000 2.312 214 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 214 E C -2.614 173.337 176.600 -1.081 0.000 0.894 214 E CA -1.820 54.338 56.400 -0.404 0.000 0.773 214 E CB 2.746 32.313 29.700 -0.223 0.000 1.241 214 E HN 0.159 nan 8.360 nan 0.000 0.432 215 P HA 0.154 nan 4.420 nan 0.000 0.274 215 P C 0.178 177.092 177.300 -0.643 0.000 1.231 215 P CA -0.282 61.844 63.100 -1.624 0.000 0.790 215 P CB 0.834 31.620 31.700 -1.523 0.000 0.951 216 L N 1.943 122.943 121.223 -0.372 0.000 2.506 216 L HA 0.054 4.393 4.340 -0.000 0.000 0.281 216 L C 1.339 178.106 176.870 -0.170 0.000 1.228 216 L CA 0.517 55.240 54.840 -0.194 0.000 0.850 216 L CB -0.274 41.727 42.059 -0.097 0.000 1.110 216 L HN 0.308 nan 8.230 nan 0.000 0.496 217 K N 2.047 122.371 120.400 -0.126 0.000 2.313 217 K HA 0.340 4.660 4.320 -0.000 0.000 0.235 217 K C -0.660 175.907 176.600 -0.054 0.000 1.035 217 K CA -1.119 55.113 56.287 -0.091 0.000 0.868 217 K CB 1.066 33.514 32.500 -0.087 0.000 1.232 217 K HN 0.337 nan 8.250 nan 0.000 0.459 218 K N 0.213 120.594 120.400 -0.031 0.000 2.484 218 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 218 K C 0.689 177.279 176.600 -0.017 0.000 1.013 218 K CA 1.508 57.790 56.287 -0.009 0.000 1.029 218 K CB -0.184 32.317 32.500 0.002 0.000 0.902 218 K HN 0.765 nan 8.250 nan 0.000 0.481 219 G N 3.260 112.054 108.800 -0.011 0.000 2.308 219 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 219 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 219 G C -0.218 174.660 174.900 -0.036 0.000 1.032 219 G CA 0.100 45.190 45.100 -0.016 0.000 0.623 219 G HN 0.707 nan 8.290 nan 0.000 0.506 220 D N 1.230 121.597 120.400 -0.055 0.000 2.361 220 D HA 0.508 5.148 4.640 -0.000 0.000 0.239 220 D C 0.448 176.681 176.300 -0.112 0.000 1.200 220 D CA 0.805 54.758 54.000 -0.079 0.000 0.915 220 D CB 0.677 41.422 40.800 -0.092 0.000 1.170 220 D HN 0.128 nan 8.370 nan 0.000 0.444 221 T N 1.238 115.714 114.554 -0.131 0.000 2.771 221 T HA 0.373 4.723 4.350 -0.000 0.000 0.281 221 T C -0.375 174.171 174.700 -0.256 0.000 0.982 221 T CA -0.603 61.386 62.100 -0.185 0.000 0.978 221 T CB 0.799 69.594 68.868 -0.122 0.000 0.930 221 T HN 0.089 nan 8.240 nan 0.000 0.447 222 L N 5.948 126.894 121.223 -0.462 0.000 2.265 222 L HA 0.636 4.976 4.340 -0.000 0.000 0.289 222 L C -0.907 175.746 176.870 -0.362 0.000 1.033 222 L CA -0.348 54.216 54.840 -0.460 0.000 0.814 222 L CB 0.649 42.308 42.059 -0.667 0.000 1.203 222 L HN 0.399 nan 8.230 nan 0.000 0.423 223 V N 5.482 125.271 119.914 -0.208 0.000 2.513 223 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 223 V C -0.218 175.808 176.094 -0.114 0.000 1.035 223 V CA -0.496 61.728 62.300 -0.126 0.000 0.889 223 V CB 1.647 33.410 31.823 -0.100 0.000 0.988 223 V HN 0.754 nan 8.190 nan 0.000 0.440 224 Q N 2.808 122.574 119.800 -0.057 0.000 2.907 224 Q HA 0.447 4.787 4.340 -0.000 0.000 0.262 224 Q C 0.952 176.942 176.000 -0.018 0.000 0.997 224 Q CA -0.221 55.552 55.803 -0.049 0.000 0.797 224 Q CB 1.502 30.249 28.738 0.015 0.000 1.228 224 Q HN 0.931 nan 8.270 nan 0.000 0.466 225 A N 1.557 124.358 122.820 -0.032 0.000 1.883 225 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 225 A C 1.629 179.229 177.584 0.026 0.000 1.186 225 A CA 1.764 53.796 52.037 -0.008 0.000 0.624 225 A CB -0.141 18.850 19.000 -0.015 0.000 0.822 225 A HN 0.471 nan 8.150 nan 0.000 0.444 226 N N -0.359 118.351 118.700 0.016 0.000 2.120 226 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 226 N C 1.533 177.083 175.510 0.066 0.000 1.024 226 N CA 1.403 54.474 53.050 0.035 0.000 0.852 226 N CB -0.561 37.937 38.487 0.017 0.000 1.003 226 N HN 0.418 nan 8.380 nan 0.000 0.424 227 L N 0.893 122.159 121.223 0.072 0.000 2.093 227 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 227 L C 1.992 178.956 176.870 0.157 0.000 1.085 227 L CA 1.403 56.313 54.840 0.116 0.000 0.755 227 L CB -0.934 41.200 42.059 0.125 0.000 0.904 227 L HN 0.131 nan 8.230 nan 0.000 0.435 228 A N -0.301 122.604 122.820 0.142 0.000 1.883 228 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 228 A C 2.353 180.140 177.584 0.338 0.000 1.186 228 A CA 2.094 54.267 52.037 0.228 0.000 0.624 228 A CB -0.684 18.351 19.000 0.059 0.000 0.822 228 A HN 0.446 nan 8.150 nan 0.000 0.444 229 K N 0.437 120.962 120.400 0.208 0.000 2.063 229 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 229 K C 2.120 178.792 176.600 0.120 0.000 1.048 229 K CA 2.137 58.518 56.287 0.158 0.000 0.928 229 K CB -0.617 31.941 32.500 0.097 0.000 0.713 229 K HN 0.359 nan 8.250 nan 0.000 0.442 230 S N 0.613 116.387 115.700 0.123 0.000 2.356 230 S HA -0.067 4.403 4.470 -0.000 0.000 0.223 230 S C 1.828 176.510 174.600 0.135 0.000 1.032 230 S CA 1.420 59.690 58.200 0.116 0.000 1.005 230 S CB -0.348 62.929 63.200 0.129 0.000 0.867 230 S HN 0.269 nan 8.310 nan 0.000 0.449 231 L N 1.159 122.491 121.223 0.181 0.000 2.046 231 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 231 L C 1.658 178.536 176.870 0.014 0.000 1.077 231 L CA 0.896 55.834 54.840 0.164 0.000 0.747 231 L CB -0.442 41.780 42.059 0.270 0.000 0.896 231 L HN 0.405 nan 8.230 nan 0.000 0.432 235 A N 1.067 123.830 122.820 -0.096 0.000 1.933 235 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 235 A C 1.920 179.445 177.584 -0.099 0.000 1.175 235 A CA 2.132 54.087 52.037 -0.137 0.000 0.628 235 A CB -0.406 18.468 19.000 -0.211 0.000 0.814 235 A HN 0.536 nan 8.150 nan 0.000 0.444 236 E N -0.490 119.654 120.200 -0.093 0.000 2.076 236 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 236 E C 1.416 177.997 176.600 -0.031 0.000 0.979 236 E CA 1.210 57.570 56.400 -0.067 0.000 0.807 236 E CB -0.175 29.481 29.700 -0.073 0.000 0.761 236 E HN 0.755 nan 8.360 nan 0.000 0.454 237 N N -0.189 118.504 118.700 -0.012 0.000 2.325 237 N HA 0.114 4.854 4.740 -0.000 0.000 0.182 237 N C 0.408 175.939 175.510 0.035 0.000 1.088 237 N CA 0.113 53.172 53.050 0.014 0.000 0.879 237 N CB 1.106 39.607 38.487 0.024 0.000 0.983 237 N HN 0.102 nan 8.380 nan 0.000 0.471 238 G N 1.497 110.318 108.800 0.035 0.000 2.728 238 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.294 238 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.294 238 G C -2.057 172.914 174.900 0.118 0.000 1.342 238 G CA -0.520 44.617 45.100 0.062 0.000 0.866 238 G HN -0.029 nan 8.290 nan 0.000 0.534 239 P HA -0.032 nan 4.420 nan 0.000 0.221 239 P C 0.906 178.405 177.300 0.331 0.000 1.145 239 P CA 1.703 64.959 63.100 0.261 0.000 0.795 239 P CB -0.032 31.824 31.700 0.260 0.000 0.775 240 D N 0.288 120.826 120.400 0.229 0.000 2.221 240 D HA -0.173 4.467 4.640 -0.000 0.000 0.204 240 D C 1.944 178.351 176.300 0.180 0.000 0.982 240 D CA 1.037 55.166 54.000 0.216 0.000 0.857 240 D CB -0.404 40.475 40.800 0.132 0.000 0.934 240 D HN 0.263 nan 8.370 nan 0.000 0.475 241 E N -0.002 120.286 120.200 0.147 0.000 2.085 241 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 241 E C 1.828 178.470 176.600 0.070 0.000 0.994 241 E CA 0.888 57.345 56.400 0.095 0.000 0.801 241 E CB -0.525 29.228 29.700 0.088 0.000 0.743 241 E HN 0.334 nan 8.360 nan 0.000 0.453 242 F N -0.900 119.010 119.950 -0.067 0.000 2.163 242 F HA -0.080 4.447 4.527 -0.000 0.000 0.297 242 F C 1.353 176.918 175.800 -0.391 0.000 1.094 242 F CA 1.277 59.112 58.000 -0.276 0.000 1.290 242 F CB -0.054 38.667 39.000 -0.466 0.000 1.017 242 F HN 0.069 nan 8.300 nan 0.000 0.483 243 Y N -0.490 119.964 120.300 0.256 0.000 2.510 243 Y HA 0.167 4.717 4.550 -0.000 0.000 0.273 243 Y C 1.764 177.709 175.900 0.075 0.000 1.119 243 Y CA 0.551 58.755 58.100 0.175 0.000 1.286 243 Y CB 0.006 38.608 38.460 0.236 0.000 1.061 243 Y HN -0.042 nan 8.280 nan 0.000 0.542 244 K N -1.548 118.948 120.400 0.160 0.000 2.548 244 K HA 0.248 4.568 4.320 -0.000 0.000 0.209 244 K C 1.286 177.911 176.600 0.040 0.000 1.420 244 K CA 0.375 56.722 56.287 0.099 0.000 0.985 244 K CB 0.713 33.281 32.500 0.113 0.000 1.249 244 K HN 0.160 nan 8.250 nan 0.000 0.557 245 G N 0.322 109.136 108.800 0.025 0.000 2.582 245 G HA2 0.017 3.977 3.960 -0.000 0.000 0.232 245 G HA3 0.017 3.977 3.960 -0.000 0.000 0.232 245 G C 0.858 175.738 174.900 -0.033 0.000 1.458 245 G CA -0.025 45.077 45.100 0.003 0.000 1.062 245 G HN -0.080 nan 8.290 nan 0.000 0.566 246 T N 0.429 114.966 114.554 -0.029 0.000 2.665 246 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 246 T C 2.408 177.058 174.700 -0.082 0.000 1.035 246 T CA 1.576 63.652 62.100 -0.041 0.000 1.151 246 T CB -0.334 68.520 68.868 -0.022 0.000 0.862 246 T HN 0.317 nan 8.240 nan 0.000 0.438 247 I N 1.266 121.768 120.570 -0.114 0.000 2.163 247 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 247 I C 2.949 178.873 176.117 -0.322 0.000 1.085 247 I CA 1.280 62.450 61.300 -0.218 0.000 1.347 247 I CB -0.584 37.252 38.000 -0.274 0.000 1.044 247 I HN 0.217 nan 8.210 nan 0.000 0.408 248 A N 0.356 122.991 122.820 -0.309 0.000 1.908 248 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 248 A C 2.213 179.701 177.584 -0.159 0.000 1.181 248 A CA 2.244 54.118 52.037 -0.272 0.000 0.627 248 A CB -0.593 18.324 19.000 -0.138 0.000 0.818 248 A HN 0.420 nan 8.150 nan 0.000 0.445 249 E N -0.010 120.127 120.200 -0.105 0.000 2.106 249 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 249 E C 2.155 178.713 176.600 -0.070 0.000 0.984 249 E CA 1.637 57.998 56.400 -0.066 0.000 0.806 249 E CB -0.322 29.352 29.700 -0.042 0.000 0.750 249 E HN 0.730 nan 8.360 nan 0.000 0.458 250 Q N -0.349 119.398 119.800 -0.089 0.000 2.124 250 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 250 Q C 2.247 178.201 176.000 -0.078 0.000 0.977 250 Q CA 1.390 57.150 55.803 -0.072 0.000 0.850 250 Q CB -0.083 28.611 28.738 -0.073 0.000 0.901 250 Q HN 0.392 nan 8.270 nan 0.000 0.429 251 I N 0.352 120.844 120.570 -0.130 0.000 2.233 251 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 251 I C 2.390 178.474 176.117 -0.055 0.000 1.093 251 I CA 0.861 62.093 61.300 -0.114 0.000 1.380 251 I CB -0.342 37.535 38.000 -0.206 0.000 1.067 251 I HN 0.143 nan 8.210 nan 0.000 0.413 252 A N -0.044 122.741 122.820 -0.058 0.000 1.933 252 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 252 A C 2.315 179.889 177.584 -0.016 0.000 1.175 252 A CA 1.736 53.758 52.037 -0.025 0.000 0.628 252 A CB -0.660 18.326 19.000 -0.023 0.000 0.814 252 A HN 0.513 nan 8.150 nan 0.000 0.444 253 Q N -0.107 119.679 119.800 -0.022 0.000 2.079 253 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 253 Q C 1.171 177.164 176.000 -0.012 0.000 0.974 253 Q CA 1.229 57.022 55.803 -0.017 0.000 0.840 253 Q CB -0.114 28.613 28.738 -0.018 0.000 0.898 253 Q HN 0.677 nan 8.270 nan 0.000 0.430 257 K N 0.440 120.799 120.400 -0.068 0.000 2.147 257 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 257 K C 0.328 176.848 176.600 -0.133 0.000 1.049 257 K CA 1.650 57.889 56.287 -0.079 0.000 0.936 257 K CB 0.139 32.603 32.500 -0.060 0.000 0.722 257 K HN 0.190 nan 8.250 nan 0.000 0.446 258 N N -0.272 118.281 118.700 -0.246 0.000 2.401 258 N HA 0.099 4.839 4.740 -0.000 0.000 0.264 258 N C -0.248 175.074 175.510 -0.313 0.000 1.238 258 N CA 0.645 53.461 53.050 -0.390 0.000 0.889 258 N CB 1.435 39.398 38.487 -0.874 0.000 1.196 258 N HN 0.370 nan 8.380 nan 0.000 0.511 259 G N 0.308 109.018 108.800 -0.150 0.000 2.176 259 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.252 259 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.252 259 G C 0.466 175.361 174.900 -0.007 0.000 1.024 259 G CA 0.150 45.212 45.100 -0.062 0.000 0.755 259 G HN 0.552 nan 8.290 nan 0.000 0.507 260 G N -1.644 107.159 108.800 0.004 0.000 2.535 260 G HA2 0.657 4.617 3.960 -0.000 0.000 0.303 260 G HA3 0.657 4.617 3.960 -0.000 0.000 0.303 260 G C 0.936 175.861 174.900 0.042 0.000 1.237 260 G CA -0.531 44.618 45.100 0.082 0.000 0.986 260 G HN 0.511 nan 8.290 nan 0.000 0.494 261 L N -0.470 120.783 121.223 0.049 0.000 2.672 261 L HA 0.331 4.671 4.340 -0.000 0.000 0.236 261 L C 0.682 177.574 176.870 0.037 0.000 1.092 261 L CA -0.080 54.778 54.840 0.029 0.000 0.887 261 L CB 0.074 42.143 42.059 0.017 0.000 1.168 261 L HN 0.297 nan 8.230 nan 0.000 0.502 262 I N 1.862 122.460 120.570 0.048 0.000 2.662 262 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 262 I C 0.820 176.958 176.117 0.035 0.000 1.161 262 I CA 0.434 61.764 61.300 0.049 0.000 1.415 262 I CB 0.434 38.462 38.000 0.047 0.000 1.385 262 I HN 0.214 nan 8.210 nan 0.000 0.552 263 T N 2.302 116.881 114.554 0.042 0.000 2.927 263 T HA 0.369 4.719 4.350 -0.000 0.000 0.286 263 T C 0.845 175.569 174.700 0.040 0.000 1.040 263 T CA -1.002 61.117 62.100 0.032 0.000 1.010 263 T CB 1.892 70.779 68.868 0.033 0.000 1.177 263 T HN 0.473 nan 8.240 nan 0.000 0.546 264 K N 0.063 120.481 120.400 0.030 0.000 2.147 264 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 264 K C 2.088 178.729 176.600 0.068 0.000 1.049 264 K CA 1.411 57.721 56.287 0.039 0.000 0.936 264 K CB -0.117 32.398 32.500 0.026 0.000 0.722 264 K HN 0.778 nan 8.250 nan 0.000 0.446 265 E N 1.156 121.392 120.200 0.061 0.000 2.077 265 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 265 E C 1.415 178.072 176.600 0.095 0.000 0.989 265 E CA 1.288 57.729 56.400 0.068 0.000 0.800 265 E CB 0.206 29.938 29.700 0.052 0.000 0.746 265 E HN 0.187 nan 8.360 nan 0.000 0.452 266 D N 0.394 120.855 120.400 0.102 0.000 2.097 266 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 266 D C 2.139 178.562 176.300 0.206 0.000 0.989 266 D CA 0.887 54.969 54.000 0.138 0.000 0.827 266 D CB -0.196 40.679 40.800 0.125 0.000 0.966 266 D HN 0.262 nan 8.370 nan 0.000 0.456 267 L N 0.797 122.144 121.223 0.205 0.000 2.046 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 267 L C 2.526 179.614 176.870 0.364 0.000 1.077 267 L CA 1.164 56.202 54.840 0.330 0.000 0.747 267 L CB -0.353 41.831 42.059 0.208 0.000 0.896 267 L HN -0.029 nan 8.230 nan 0.000 0.432 268 A N -0.410 122.542 122.820 0.220 0.000 2.014 268 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 268 A C 2.345 179.999 177.584 0.117 0.000 1.163 268 A CA 1.360 53.497 52.037 0.167 0.000 0.652 268 A CB -0.448 18.619 19.000 0.112 0.000 0.808 268 A HN 0.383 nan 8.150 nan 0.000 0.449 269 A N -2.000 120.894 122.820 0.122 0.000 2.178 269 A HA 0.282 4.602 4.320 -0.000 0.000 0.211 269 A C 0.785 178.394 177.584 0.042 0.000 1.157 269 A CA -0.202 51.877 52.037 0.071 0.000 0.780 269 A CB -0.437 18.608 19.000 0.074 0.000 0.828 269 A HN 0.508 nan 8.150 nan 0.000 0.476 270 Y N 1.916 122.225 120.300 0.014 0.000 2.480 270 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 270 Y C 0.390 176.207 175.900 -0.138 0.000 1.220 270 Y CA 0.558 58.639 58.100 -0.032 0.000 1.430 270 Y CB 0.497 38.959 38.460 0.003 0.000 1.311 270 Y HN 0.369 nan 8.280 nan 0.000 0.575 271 K N 3.763 123.498 120.400 -1.109 0.000 2.557 271 K HA 0.787 5.107 4.320 -0.000 0.000 0.257 271 K C -1.868 174.364 176.600 -0.613 0.000 0.933 271 K CA -0.926 55.006 56.287 -0.592 0.000 0.820 271 K CB 1.184 33.506 32.500 -0.297 0.000 1.330 271 K HN 0.648 nan 8.250 nan 0.000 0.432 272 A N 2.111 124.844 122.820 -0.144 0.000 2.371 272 A HA 0.570 4.890 4.320 -0.000 0.000 0.257 272 A C -0.429 177.162 177.584 0.011 0.000 1.089 272 A CA -0.583 51.495 52.037 0.068 0.000 0.794 272 A CB 0.709 19.815 19.000 0.177 0.000 1.029 272 A HN 0.447 nan 8.150 nan 0.000 0.488 273 V N 2.030 121.984 119.914 0.067 0.000 2.531 273 V HA 0.307 4.427 4.120 -0.000 0.000 0.301 273 V C 0.013 176.157 176.094 0.083 0.000 1.034 273 V CA -0.594 61.732 62.300 0.044 0.000 0.865 273 V CB 1.485 33.319 31.823 0.018 0.000 0.995 273 V HN 1.028 nan 8.190 nan 0.000 0.424 274 E N 4.987 125.228 120.200 0.069 0.000 2.259 274 E HA 0.487 4.837 4.350 -0.000 0.000 0.281 274 E C -0.355 176.267 176.600 0.036 0.000 1.037 274 E CA -0.390 56.058 56.400 0.081 0.000 0.854 274 E CB 0.755 30.517 29.700 0.102 0.000 1.051 274 E HN 0.586 nan 8.360 nan 0.000 0.409 275 R N 2.147 122.656 120.500 0.014 0.000 2.912 275 R HA 0.385 4.724 4.340 -0.000 0.000 0.262 275 R C -0.769 175.491 176.300 -0.067 0.000 1.057 275 R CA -0.932 55.145 56.100 -0.039 0.000 0.981 275 R CB 1.866 32.126 30.300 -0.067 0.000 1.201 275 R HN 0.413 nan 8.270 nan 0.000 0.484 276 T N 3.596 118.082 114.554 -0.113 0.000 2.794 276 T HA 0.194 4.544 4.350 -0.000 0.000 0.296 276 T C -2.259 172.340 174.700 -0.168 0.000 0.949 276 T CA -1.121 60.901 62.100 -0.129 0.000 1.101 276 T CB 0.848 69.619 68.868 -0.162 0.000 0.905 276 T HN 0.226 nan 8.240 nan 0.000 0.516 277 P HA 0.157 nan 4.420 nan 0.000 0.269 277 P C -0.124 177.120 177.300 -0.094 0.000 1.215 277 P CA -0.565 62.495 63.100 -0.068 0.000 0.780 277 P CB 0.417 32.142 31.700 0.041 0.000 0.898 278 I N 1.324 121.824 120.570 -0.116 0.000 2.519 278 I HA 0.202 4.371 4.170 -0.000 0.000 0.287 278 I C 0.765 176.850 176.117 -0.053 0.000 1.047 278 I CA 0.409 61.629 61.300 -0.133 0.000 1.381 278 I CB 0.408 38.331 38.000 -0.129 0.000 1.417 278 I HN 0.418 nan 8.210 nan 0.000 0.540 279 S N 3.693 119.350 115.700 -0.071 0.000 2.540 279 S HA 0.898 5.368 4.470 -0.000 0.000 0.275 279 S C -0.564 173.953 174.600 -0.138 0.000 1.123 279 S CA -0.661 57.411 58.200 -0.212 0.000 0.907 279 S CB 2.170 65.190 63.200 -0.299 0.000 1.081 279 S HN 0.932 nan 8.310 nan 0.000 0.476 280 G N 0.556 109.250 108.800 -0.177 0.000 2.672 280 G HA2 0.586 4.546 3.960 -0.000 0.000 0.292 280 G HA3 0.586 4.546 3.960 -0.000 0.000 0.292 280 G C -2.065 172.804 174.900 -0.051 0.000 1.375 280 G CA -0.584 44.477 45.100 -0.064 0.000 0.890 280 G HN 0.720 nan 8.290 nan 0.000 0.476 281 D N -0.486 119.925 120.400 0.019 0.000 2.256 281 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 281 D C -1.661 174.728 176.300 0.149 0.000 1.062 281 D CA -0.391 53.643 54.000 0.056 0.000 0.832 281 D CB 1.921 42.737 40.800 0.026 0.000 1.135 281 D HN 0.262 nan 8.370 nan 0.000 0.484 282 Y N 4.103 124.436 120.300 0.055 0.000 2.349 282 Y HA 0.246 4.796 4.550 -0.000 0.000 0.324 282 Y C 0.243 176.236 175.900 0.156 0.000 1.005 282 Y CA -0.666 57.478 58.100 0.074 0.000 1.240 282 Y CB 0.664 39.150 38.460 0.043 0.000 1.117 282 Y HN 0.510 nan 8.280 nan 0.000 0.463 283 R N 4.216 124.573 120.500 -0.239 0.000 3.405 283 R HA -0.264 4.076 4.340 -0.000 0.000 0.258 283 R C 1.042 177.377 176.300 0.058 0.000 1.030 283 R CA 1.141 57.161 56.100 -0.133 0.000 0.691 283 R CB -1.860 28.309 30.300 -0.218 0.000 1.093 283 R HN 1.329 nan 8.270 nan 0.000 0.448 284 G N -1.909 106.905 108.800 0.024 0.000 2.217 284 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.246 284 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.246 284 G C -0.007 174.837 174.900 -0.092 0.000 0.990 284 G CA 0.326 45.392 45.100 -0.057 0.000 0.627 284 G HN 0.397 nan 8.290 nan 0.000 0.522 285 Y N 1.199 121.524 120.300 0.043 0.000 2.310 285 Y HA 0.591 5.141 4.550 -0.000 0.000 0.326 285 Y C 0.919 176.838 175.900 0.033 0.000 1.151 285 Y CA -0.433 57.704 58.100 0.062 0.000 1.195 285 Y CB 1.044 39.567 38.460 0.105 0.000 1.210 285 Y HN 0.179 nan 8.280 nan 0.000 0.483 286 Q N 2.087 121.971 119.800 0.141 0.000 2.340 286 Q HA 0.477 4.817 4.340 -0.000 0.000 0.259 286 Q C -1.234 174.702 176.000 -0.107 0.000 0.964 286 Q CA -0.693 55.082 55.803 -0.046 0.000 0.900 286 Q CB 1.652 30.352 28.738 -0.064 0.000 1.228 286 Q HN 0.392 nan 8.270 nan 0.000 0.449 287 V N 3.889 123.684 119.914 -0.198 0.000 2.370 287 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 287 V C -0.972 174.937 176.094 -0.307 0.000 1.029 287 V CA -0.667 61.546 62.300 -0.146 0.000 0.870 287 V CB 0.200 31.978 31.823 -0.075 0.000 0.984 287 V HN 0.631 nan 8.190 nan 0.000 0.451 288 Y N 2.845 123.147 120.300 0.004 0.000 2.335 288 Y HA 0.690 5.240 4.550 -0.000 0.000 0.338 288 Y C 0.518 176.392 175.900 -0.042 0.000 0.977 288 Y CA 0.002 58.089 58.100 -0.023 0.000 1.114 288 Y CB 2.189 40.636 38.460 -0.021 0.000 1.182 288 Y HN 0.642 nan 8.280 nan 0.000 0.463 292 P HA 0.078 nan 4.420 nan 0.000 0.266 292 P C -1.639 175.600 177.300 -0.102 0.000 1.193 292 P CA -0.526 62.505 63.100 -0.115 0.000 0.770 292 P CB -0.138 31.539 31.700 -0.037 0.000 0.836 293 P HA -0.097 nan 4.420 nan 0.000 0.236 293 P C 0.230 177.555 177.300 0.042 0.000 1.172 293 P CA 0.968 64.110 63.100 0.071 0.000 0.759 293 P CB 0.263 32.081 31.700 0.197 0.000 0.843 294 S N 0.149 115.726 115.700 -0.205 0.000 2.585 294 S HA 0.332 4.802 4.470 -0.000 0.000 0.277 294 S C 1.277 175.807 174.600 -0.117 0.000 1.241 294 S CA -0.212 57.857 58.200 -0.218 0.000 1.041 294 S CB 0.833 63.661 63.200 -0.620 0.000 0.987 294 S HN 0.122 nan 8.310 nan 0.000 0.512 295 S N 2.792 118.477 115.700 -0.025 0.000 2.523 295 S HA 0.224 4.694 4.470 -0.000 0.000 0.217 295 S C 1.756 176.346 174.600 -0.016 0.000 0.996 295 S CA 0.260 58.463 58.200 0.005 0.000 0.921 295 S CB -0.266 63.027 63.200 0.155 0.000 0.829 295 S HN 0.821 nan 8.310 nan 0.000 0.495 296 G N 2.351 111.132 108.800 -0.032 0.000 2.480 296 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 296 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 296 G C 1.428 176.284 174.900 -0.074 0.000 1.200 296 G CA 0.701 45.783 45.100 -0.029 0.000 0.782 296 G HN 0.608 nan 8.290 nan 0.000 0.554 297 G N 1.069 109.796 108.800 -0.122 0.000 2.491 297 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 297 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 297 G C 1.813 176.639 174.900 -0.123 0.000 1.180 297 G CA 1.020 46.049 45.100 -0.118 0.000 0.774 297 G HN 0.439 nan 8.290 nan 0.000 0.562 298 I N 0.102 120.560 120.570 -0.186 0.000 2.118 298 I HA -0.226 3.944 4.170 -0.000 0.000 0.241 298 I C 2.620 178.603 176.117 -0.223 0.000 1.070 298 I CA 1.369 62.536 61.300 -0.222 0.000 1.327 298 I CB -0.346 37.446 38.000 -0.346 0.000 1.034 298 I HN 0.204 nan 8.210 nan 0.000 0.405 299 H N 0.187 119.227 119.070 -0.051 0.000 2.462 299 H HA 0.006 4.562 4.556 -0.000 0.000 0.292 299 H C 2.378 177.654 175.328 -0.086 0.000 1.049 299 H CA 1.175 57.171 56.048 -0.086 0.000 1.334 299 H CB -0.145 29.504 29.762 -0.188 0.000 1.404 299 H HN 0.383 nan 8.280 nan 0.000 0.544 300 I N 0.022 120.595 120.570 0.005 0.000 2.252 300 I HA -0.206 3.963 4.170 -0.000 0.000 0.245 300 I C 2.383 178.474 176.117 -0.043 0.000 1.102 300 I CA 0.661 61.943 61.300 -0.030 0.000 1.385 300 I CB -0.098 37.873 38.000 -0.048 0.000 1.064 300 I HN 0.001 nan 8.210 nan 0.000 0.414 301 V N 0.556 120.447 119.914 -0.038 0.000 2.358 301 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 301 V C 2.450 178.548 176.094 0.008 0.000 1.047 301 V CA 2.029 64.315 62.300 -0.023 0.000 1.035 301 V CB -0.686 31.126 31.823 -0.018 0.000 0.658 301 V HN 0.525 nan 8.190 nan 0.000 0.452 302 Q N -0.004 119.810 119.800 0.023 0.000 2.020 302 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 302 Q C 2.253 178.271 176.000 0.030 0.000 0.982 302 Q CA 2.303 58.133 55.803 0.045 0.000 0.838 302 Q CB -0.230 28.573 28.738 0.108 0.000 0.899 302 Q HN 0.626 nan 8.270 nan 0.000 0.423 303 I N 0.767 121.355 120.570 0.030 0.000 2.264 303 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 303 I C 2.288 178.419 176.117 0.024 0.000 1.111 303 I CA 0.905 62.219 61.300 0.023 0.000 1.382 303 I CB -0.235 37.769 38.000 0.007 0.000 1.060 303 I HN 0.305 nan 8.210 nan 0.000 0.418 304 L N 0.354 121.568 121.223 -0.015 0.000 2.093 304 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 304 L C 2.313 179.313 176.870 0.216 0.000 1.085 304 L CA 1.105 55.929 54.840 -0.027 0.000 0.755 304 L CB -0.700 41.238 42.059 -0.202 0.000 0.904 304 L HN 0.326 nan 8.230 nan 0.000 0.435 305 N N 0.454 119.233 118.700 0.132 0.000 2.084 305 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 305 N C 1.884 177.452 175.510 0.096 0.000 1.030 305 N CA 1.385 54.503 53.050 0.112 0.000 0.849 305 N CB -0.241 38.269 38.487 0.038 0.000 1.012 305 N HN 0.301 nan 8.380 nan 0.000 0.423 306 I N 1.102 121.716 120.570 0.073 0.000 2.127 306 I HA -0.257 3.912 4.170 -0.000 0.000 0.241 306 I C 2.068 178.338 176.117 0.255 0.000 1.075 306 I CA 0.986 62.343 61.300 0.094 0.000 1.334 306 I CB -0.362 37.675 38.000 0.061 0.000 1.040 306 I HN 0.066 nan 8.210 nan 0.000 0.405 307 L N 0.365 121.759 121.223 0.286 0.000 2.187 307 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 307 L C 2.523 179.656 176.870 0.438 0.000 1.100 307 L CA 1.264 56.350 54.840 0.410 0.000 0.765 307 L CB -0.674 41.562 42.059 0.294 0.000 0.904 307 L HN 0.363 nan 8.230 nan 0.000 0.437 308 E N 0.570 120.966 120.200 0.326 0.000 2.267 308 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 308 E C 1.351 177.953 176.600 0.003 0.000 0.998 308 E CA 0.835 57.284 56.400 0.082 0.000 0.830 308 E CB 0.102 29.803 29.700 0.001 0.000 0.751 308 E HN 0.499 nan 8.360 nan 0.000 0.491 309 N N -0.213 118.470 118.700 -0.028 0.000 2.515 309 N HA 0.004 4.743 4.740 -0.000 0.000 0.191 309 N C -0.875 174.301 175.510 -0.556 0.000 1.182 309 N CA 0.578 53.444 53.050 -0.307 0.000 0.879 309 N CB 0.203 38.422 38.487 -0.448 0.000 0.984 309 N HN 0.037 nan 8.380 nan 0.000 0.453 310 F N -0.496 119.492 119.950 0.063 0.000 2.603 310 F HA 0.299 4.826 4.527 0.000 0.000 0.317 310 F C 0.638 176.495 175.800 0.094 0.000 1.066 310 F CA -1.223 56.850 58.000 0.122 0.000 0.941 310 F CB 1.363 40.484 39.000 0.202 0.000 1.291 310 F HN -0.255 nan 8.300 nan 0.000 0.472 314 K N 0.177 120.530 120.400 -0.078 0.000 2.097 314 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 314 K C 1.665 178.200 176.600 -0.108 0.000 1.050 314 K CA 1.570 57.772 56.287 -0.142 0.000 0.938 314 K CB -0.121 32.219 32.500 -0.268 0.000 0.718 314 K HN 0.123 nan 8.250 nan 0.000 0.442 315 Y N 0.641 120.965 120.300 0.039 0.000 2.163 315 Y HA -0.060 4.490 4.550 -0.000 0.000 0.288 315 Y C 1.491 177.405 175.900 0.024 0.000 1.136 315 Y CA 1.129 59.242 58.100 0.022 0.000 1.147 315 Y CB -0.629 37.834 38.460 0.004 0.000 0.987 315 Y HN 0.249 nan 8.280 nan 0.000 0.509 316 G N -0.428 108.492 108.800 0.199 0.000 2.705 316 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.686 316 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.686 316 G C -0.575 174.415 174.900 0.149 0.000 1.285 316 G CA -0.608 44.587 45.100 0.159 0.000 0.800 316 G HN 0.293 nan 8.290 nan 0.000 0.611 317 F N 1.847 121.824 119.950 0.045 0.000 2.602 317 F HA 0.395 4.922 4.527 -0.000 0.000 0.367 317 F C 1.698 177.509 175.800 0.019 0.000 1.126 317 F CA 1.950 59.965 58.000 0.024 0.000 1.321 317 F CB 0.746 39.754 39.000 0.013 0.000 1.094 317 F HN 2.240 nan 8.300 nan 0.000 0.594 318 G N 3.215 111.531 108.800 -0.806 0.000 2.187 318 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 318 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 318 G C 0.053 174.856 174.900 -0.163 0.000 1.000 318 G CA 0.452 45.298 45.100 -0.424 0.000 0.718 318 G HN 1.198 nan 8.290 nan 0.000 0.519 319 S N -0.989 114.630 115.700 -0.134 0.000 2.585 319 S HA 0.789 5.259 4.470 -0.000 0.000 0.277 319 S C 1.611 176.142 174.600 -0.115 0.000 1.241 319 S CA 0.368 58.530 58.200 -0.063 0.000 1.041 319 S CB 2.020 65.228 63.200 0.014 0.000 0.987 319 S HN 1.580 nan 8.310 nan 0.000 0.512 320 A N 1.895 124.661 122.820 -0.089 0.000 1.908 320 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 320 A C 1.778 179.258 177.584 -0.173 0.000 1.181 320 A CA 1.840 53.810 52.037 -0.112 0.000 0.627 320 A CB -1.004 17.950 19.000 -0.076 0.000 0.818 320 A HN 0.896 nan 8.150 nan 0.000 0.445 321 D N 0.361 120.637 120.400 -0.207 0.000 2.078 321 D HA 0.067 4.707 4.640 -0.000 0.000 0.193 321 D C 1.568 177.551 176.300 -0.528 0.000 0.990 321 D CA 1.228 54.982 54.000 -0.411 0.000 0.827 321 D CB -0.898 39.555 40.800 -0.577 0.000 0.975 321 D HN 0.466 nan 8.370 nan 0.000 0.451 328 E N 1.052 121.217 120.200 -0.058 0.000 2.028 328 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 328 E C 2.271 178.927 176.600 0.094 0.000 0.988 328 E CA 1.526 57.919 56.400 -0.013 0.000 0.799 328 E CB -0.600 29.113 29.700 0.022 0.000 0.755 328 E HN 0.699 nan 8.360 nan 0.000 0.447 329 A N 1.503 124.389 122.820 0.110 0.000 1.948 329 A HA -0.262 4.057 4.320 -0.000 0.000 0.220 329 A C 2.073 179.756 177.584 0.164 0.000 1.177 329 A CA 1.940 54.085 52.037 0.181 0.000 0.636 329 A CB -0.597 18.448 19.000 0.074 0.000 0.815 329 A HN 0.256 nan 8.150 nan 0.000 0.449 330 E N -0.289 119.969 120.200 0.096 0.000 2.110 330 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 330 E C 2.051 178.757 176.600 0.176 0.000 0.988 330 E CA 1.395 57.882 56.400 0.144 0.000 0.804 330 E CB -0.129 29.663 29.700 0.154 0.000 0.745 330 E HN 0.619 nan 8.360 nan 0.000 0.458 331 K N 0.027 120.442 120.400 0.026 0.000 2.020 331 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 331 K C 2.045 178.586 176.600 -0.099 0.000 1.050 331 K CA 1.726 57.952 56.287 -0.102 0.000 0.929 331 K CB -0.330 31.977 32.500 -0.322 0.000 0.714 331 K HN 0.177 nan 8.250 nan 0.000 0.443 332 Y N 0.655 120.980 120.300 0.042 0.000 2.165 332 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 332 Y C 2.511 178.431 175.900 0.034 0.000 1.155 332 Y CA 1.227 59.352 58.100 0.040 0.000 1.164 332 Y CB -0.705 37.759 38.460 0.006 0.000 0.978 332 Y HN 0.124 nan 8.280 nan 0.000 0.513 333 A N -0.597 122.298 122.820 0.125 0.000 1.858 333 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 333 A C 1.913 179.265 177.584 -0.388 0.000 1.190 333 A CA 1.744 53.726 52.037 -0.093 0.000 0.617 333 A CB -1.343 17.555 19.000 -0.171 0.000 0.827 333 A HN 0.518 nan 8.150 nan 0.000 0.443 334 Y N -0.096 120.080 120.300 -0.207 0.000 2.352 334 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 334 Y C 2.823 178.650 175.900 -0.122 0.000 1.136 334 Y CA 0.766 58.740 58.100 -0.210 0.000 1.227 334 Y CB -0.367 38.010 38.460 -0.138 0.000 0.991 334 Y HN 0.347 nan 8.280 nan 0.000 0.545 335 A N -0.028 122.835 122.820 0.071 0.000 1.898 335 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 335 A C 1.797 179.431 177.584 0.083 0.000 1.181 335 A CA 1.961 54.037 52.037 0.065 0.000 0.620 335 A CB -0.566 18.478 19.000 0.073 0.000 0.819 335 A HN 0.308 nan 8.150 nan 0.000 0.442 336 D N -0.848 119.639 120.400 0.145 0.000 2.178 336 D HA -0.107 4.532 4.640 -0.000 0.000 0.202 336 D C 2.030 178.478 176.300 0.247 0.000 0.974 336 D CA 1.012 55.192 54.000 0.301 0.000 0.841 336 D CB -0.328 40.753 40.800 0.467 0.000 0.953 336 D HN 0.509 nan 8.370 nan 0.000 0.478 337 R N 0.900 121.426 120.500 0.043 0.000 2.091 337 R HA -0.136 4.204 4.340 -0.000 0.000 0.238 337 R C 2.030 178.388 176.300 0.097 0.000 1.136 337 R CA 1.774 57.937 56.100 0.103 0.000 0.959 337 R CB -0.114 30.069 30.300 -0.195 0.000 0.856 337 R HN 0.208 nan 8.270 nan 0.000 0.437 338 S N -0.628 115.096 115.700 0.040 0.000 2.469 338 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 338 S C 1.606 176.181 174.600 -0.042 0.000 0.998 338 S CA 1.354 59.563 58.200 0.014 0.000 0.957 338 S CB 0.152 63.356 63.200 0.007 0.000 0.764 338 S HN 0.503 nan 8.310 nan 0.000 0.514 339 E N 0.261 120.390 120.200 -0.118 0.000 2.288 339 E HA 0.181 4.531 4.350 -0.000 0.000 0.200 339 E C 1.060 177.467 176.600 -0.322 0.000 0.880 339 E CA 0.293 56.502 56.400 -0.318 0.000 0.971 339 E CB -0.376 28.940 29.700 -0.641 0.000 0.954 339 E HN 0.543 nan 8.360 nan 0.000 0.489 340 Y N 0.320 120.677 120.300 0.095 0.000 2.500 340 Y HA 0.310 4.860 4.550 -0.000 0.000 0.270 340 Y C 0.393 176.350 175.900 0.095 0.000 1.134 340 Y CA -0.084 58.069 58.100 0.089 0.000 1.293 340 Y CB 0.423 38.936 38.460 0.088 0.000 1.063 340 Y HN 0.017 nan 8.280 nan 0.000 0.534 341 L N 0.379 121.734 121.223 0.220 0.000 2.312 341 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 341 L C 0.542 177.486 176.870 0.123 0.000 1.070 341 L CA 0.195 55.136 54.840 0.170 0.000 0.805 341 L CB 0.757 42.927 42.059 0.184 0.000 1.174 341 L HN 0.299 nan 8.230 nan 0.000 0.434 342 G N 2.031 110.900 108.800 0.114 0.000 2.488 342 G HA2 0.105 4.065 3.960 -0.000 0.000 0.301 342 G HA3 0.105 4.065 3.960 -0.000 0.000 0.301 342 G C -1.533 173.435 174.900 0.114 0.000 1.339 342 G CA -0.591 44.570 45.100 0.103 0.000 0.803 342 G HN 0.414 nan 8.290 nan 0.000 0.482 343 D N 0.996 121.472 120.400 0.127 0.000 2.434 343 D HA 0.172 4.812 4.640 -0.000 0.000 0.252 343 D C -0.656 175.771 176.300 0.212 0.000 1.185 343 D CA -1.538 52.569 54.000 0.179 0.000 0.886 343 D CB 1.723 42.656 40.800 0.223 0.000 1.148 343 D HN 0.053 nan 8.370 nan 0.000 0.483 344 P HA -0.097 nan 4.420 nan 0.000 0.225 344 P C 0.289 177.646 177.300 0.096 0.000 1.148 344 P CA 0.623 63.791 63.100 0.113 0.000 0.779 344 P CB 0.484 32.218 31.700 0.057 0.000 0.780 345 D N -1.390 119.078 120.400 0.113 0.000 2.347 345 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 345 D C 1.263 177.398 176.300 -0.275 0.000 0.985 345 D CA 0.745 54.705 54.000 -0.066 0.000 0.879 345 D CB -0.284 40.455 40.800 -0.102 0.000 0.919 345 D HN 0.300 nan 8.370 nan 0.000 0.526 346 F N -0.486 119.486 119.950 0.036 0.000 2.711 346 F HA 0.173 4.700 4.527 -0.000 0.000 0.296 346 F C 0.644 176.470 175.800 0.043 0.000 1.096 346 F CA -0.193 57.829 58.000 0.037 0.000 1.280 346 F CB 1.157 40.180 39.000 0.039 0.000 1.060 346 F HN -0.295 nan 8.300 nan 0.000 0.608 347 V N 0.828 120.874 119.914 0.219 0.000 2.841 347 V HA 0.496 4.616 4.120 -0.000 0.000 0.310 347 V C -1.126 175.046 176.094 0.129 0.000 1.090 347 V CA -1.013 61.380 62.300 0.155 0.000 0.930 347 V CB 1.955 33.870 31.823 0.154 0.000 1.014 347 V HN -0.076 nan 8.190 nan 0.000 0.425 348 K N 4.560 125.027 120.400 0.110 0.000 2.349 348 K HA 0.455 4.775 4.320 -0.000 0.000 0.289 348 K C -0.959 175.720 176.600 0.133 0.000 1.064 348 K CA 0.078 56.432 56.287 0.111 0.000 0.947 348 K CB 0.739 33.287 32.500 0.080 0.000 1.007 348 K HN 0.512 nan 8.250 nan 0.000 0.478 349 V N 8.368 128.383 119.914 0.168 0.000 2.432 349 V HA 0.286 4.406 4.120 -0.000 0.000 0.275 349 V C -1.760 174.433 176.094 0.165 0.000 1.043 349 V CA -1.509 60.903 62.300 0.185 0.000 0.925 349 V CB 1.354 33.295 31.823 0.197 0.000 0.985 349 V HN 0.822 nan 8.190 nan 0.000 0.466 350 P HA 0.017 nan 4.420 nan 0.000 0.225 350 P C 1.118 178.334 177.300 -0.139 0.000 1.768 350 P CA -0.232 62.788 63.100 -0.134 0.000 0.943 350 P CB -0.165 31.385 31.700 -0.250 0.000 1.936 351 W N 1.588 122.841 121.300 -0.079 0.000 2.342 351 W HA -0.205 4.455 4.660 -0.000 0.000 0.297 351 W C 0.770 177.242 176.519 -0.078 0.000 1.213 351 W CA 0.678 57.973 57.345 -0.084 0.000 1.251 351 W CB -1.597 27.822 29.460 -0.069 0.000 1.136 351 W HN 0.082 nan 8.180 nan 0.000 0.526 352 Q N 1.772 121.023 119.800 -0.916 0.000 2.030 352 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 352 Q C 2.800 178.592 176.000 -0.346 0.000 0.986 352 Q CA 3.124 58.433 55.803 -0.823 0.000 0.843 352 Q CB -1.318 26.833 28.738 -0.979 0.000 0.904 352 Q HN 0.354 nan 8.270 nan 0.000 0.420 353 A N 0.574 123.200 122.820 -0.322 0.000 1.858 353 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 353 A C 2.148 179.597 177.584 -0.226 0.000 1.190 353 A CA 1.347 53.231 52.037 -0.256 0.000 0.617 353 A CB -0.890 17.921 19.000 -0.316 0.000 0.827 353 A HN 0.343 nan 8.150 nan 0.000 0.443 354 L N -0.021 121.093 121.223 -0.181 0.000 2.129 354 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 354 L C 2.474 179.405 176.870 0.102 0.000 1.087 354 L CA 1.777 56.615 54.840 -0.004 0.000 0.757 354 L CB -0.681 41.381 42.059 0.005 0.000 0.896 354 L HN 0.666 nan 8.230 nan 0.000 0.434 355 T N -4.360 110.224 114.554 0.051 0.000 3.163 355 T HA 0.030 4.380 4.350 -0.000 0.000 0.252 355 T C 0.716 175.438 174.700 0.037 0.000 1.056 355 T CA -0.441 61.698 62.100 0.066 0.000 0.947 355 T CB -0.453 68.482 68.868 0.112 0.000 1.016 355 T HN 0.156 nan 8.240 nan 0.000 0.554 356 N N 1.779 120.486 118.700 0.011 0.000 2.470 356 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 356 N C 0.800 176.299 175.510 -0.018 0.000 1.136 356 N CA -0.076 52.967 53.050 -0.012 0.000 0.961 356 N CB 1.068 39.532 38.487 -0.039 0.000 1.067 356 N HN 0.288 nan 8.380 nan 0.000 0.468 357 K N 2.790 123.183 120.400 -0.011 0.000 2.147 357 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 357 K C 1.726 178.298 176.600 -0.048 0.000 1.049 357 K CA 1.452 57.724 56.287 -0.025 0.000 0.936 357 K CB 0.004 32.499 32.500 -0.008 0.000 0.722 357 K HN 0.651 nan 8.250 nan 0.000 0.446 358 A N 0.678 123.490 122.820 -0.014 0.000 1.898 358 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 358 A C 2.031 179.556 177.584 -0.097 0.000 1.181 358 A CA 1.218 53.274 52.037 0.031 0.000 0.620 358 A CB -0.689 18.429 19.000 0.196 0.000 0.819 358 A HN 0.416 nan 8.150 nan 0.000 0.442 359 Y N 0.880 120.828 120.300 -0.587 0.000 2.224 359 Y HA -0.066 4.484 4.550 -0.000 0.000 0.289 359 Y C 2.558 178.212 175.900 -0.410 0.000 1.146 359 Y CA 0.902 58.418 58.100 -0.974 0.000 1.182 359 Y CB -0.731 37.040 38.460 -1.147 0.000 0.983 359 Y HN 0.297 nan 8.280 nan 0.000 0.524 360 A N 0.243 122.827 122.820 -0.393 0.000 1.902 360 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 360 A C 2.216 179.636 177.584 -0.272 0.000 1.181 360 A CA 1.948 53.770 52.037 -0.359 0.000 0.623 360 A CB -0.687 18.218 19.000 -0.158 0.000 0.818 360 A HN 0.384 nan 8.150 nan 0.000 0.443 361 K N 1.047 121.337 120.400 -0.184 0.000 2.063 361 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 361 K C 2.264 178.782 176.600 -0.136 0.000 1.048 361 K CA 2.135 58.343 56.287 -0.132 0.000 0.928 361 K CB -0.523 31.930 32.500 -0.077 0.000 0.713 361 K HN 0.566 nan 8.250 nan 0.000 0.442 362 S N -0.054 115.564 115.700 -0.138 0.000 2.382 362 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 362 S C 2.079 176.559 174.600 -0.200 0.000 1.027 362 S CA 1.357 59.502 58.200 -0.092 0.000 0.991 362 S CB -0.602 62.623 63.200 0.041 0.000 0.823 362 S HN 0.349 nan 8.310 nan 0.000 0.469 363 I N 2.189 122.535 120.570 -0.373 0.000 2.233 363 I HA -0.050 4.120 4.170 -0.000 0.000 0.243 363 I C 3.089 179.012 176.117 -0.323 0.000 1.093 363 I CA 0.976 61.960 61.300 -0.528 0.000 1.380 363 I CB -0.724 36.858 38.000 -0.696 0.000 1.067 363 I HN 0.417 nan 8.210 nan 0.000 0.413 364 A N 0.466 123.188 122.820 -0.162 0.000 2.024 364 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 364 A C 1.766 179.386 177.584 0.059 0.000 1.164 364 A CA 2.045 54.106 52.037 0.041 0.000 0.643 364 A CB -0.526 18.466 19.000 -0.013 0.000 0.806 364 A HN 0.369 nan 8.150 nan 0.000 0.451 365 D N -0.589 119.789 120.400 -0.037 0.000 2.289 365 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 365 D C 1.910 178.220 176.300 0.017 0.000 0.966 365 D CA 0.807 54.802 54.000 -0.008 0.000 0.868 365 D CB -0.254 40.529 40.800 -0.029 0.000 0.943 365 D HN 0.653 nan 8.370 nan 0.000 0.514 366 Q N 0.328 120.117 119.800 -0.019 0.000 2.451 366 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 366 Q C 0.849 176.905 176.000 0.094 0.000 0.947 366 Q CA 0.273 56.089 55.803 0.022 0.000 0.937 366 Q CB 0.309 29.032 28.738 -0.025 0.000 1.025 366 Q HN 0.429 nan 8.270 nan 0.000 0.511 367 I N -1.635 119.001 120.570 0.109 0.000 2.359 367 I HA 0.518 4.688 4.170 -0.000 0.000 0.294 367 I C -1.000 175.183 176.117 0.111 0.000 0.987 367 I CA -1.031 60.346 61.300 0.127 0.000 1.225 367 I CB 1.493 39.568 38.000 0.125 0.000 1.366 367 I HN -0.260 nan 8.210 nan 0.000 0.466 368 D N 6.034 126.471 120.400 0.062 0.000 2.502 368 D HA 0.276 4.916 4.640 -0.000 0.000 0.249 368 D C 1.178 177.474 176.300 -0.008 0.000 1.092 368 D CA -0.786 53.243 54.000 0.048 0.000 0.839 368 D CB 1.581 42.407 40.800 0.044 0.000 1.264 368 D HN 0.607 nan 8.370 nan 0.000 0.511 369 I N 1.601 122.155 120.570 -0.027 0.000 2.761 369 I HA -0.139 4.031 4.170 -0.000 0.000 0.266 369 I C 0.090 176.167 176.117 -0.067 0.000 1.239 369 I CA 1.260 62.502 61.300 -0.096 0.000 1.451 369 I CB -0.755 37.177 38.000 -0.113 0.000 1.096 369 I HN 0.316 nan 8.210 nan 0.000 0.465 370 N N 1.297 119.980 118.700 -0.029 0.000 2.322 370 N HA 0.097 4.837 4.740 -0.000 0.000 0.181 370 N C 0.293 175.790 175.510 -0.021 0.000 1.088 370 N CA 0.258 53.295 53.050 -0.022 0.000 0.885 370 N CB 1.143 39.627 38.487 -0.004 0.000 1.013 370 N HN 0.511 nan 8.380 nan 0.000 0.472 371 K N 0.646 121.036 120.400 -0.018 0.000 2.535 371 K HA 0.545 4.865 4.320 -0.000 0.000 0.250 371 K C -1.510 175.080 176.600 -0.017 0.000 0.948 371 K CA -0.483 55.795 56.287 -0.015 0.000 0.796 371 K CB 2.221 34.720 32.500 -0.003 0.000 1.216 371 K HN -0.099 nan 8.250 nan 0.000 0.432 372 A N 3.420 126.223 122.820 -0.028 0.000 2.302 372 A HA 0.342 4.662 4.320 -0.000 0.000 0.285 372 A C -0.742 176.826 177.584 -0.026 0.000 1.105 372 A CA -0.461 51.555 52.037 -0.035 0.000 0.816 372 A CB 0.655 19.624 19.000 -0.052 0.000 1.067 372 A HN 0.715 nan 8.150 nan 0.000 0.489 373 K N 2.570 122.951 120.400 -0.032 0.000 2.263 373 K HA 0.417 4.737 4.320 -0.000 0.000 0.272 373 K C -2.742 173.818 176.600 -0.066 0.000 1.033 373 K CA -1.922 54.347 56.287 -0.030 0.000 0.884 373 K CB 0.715 33.214 32.500 -0.001 0.000 1.107 373 K HN 0.333 nan 8.250 nan 0.000 0.460 374 P HA -0.055 nan 4.420 nan 0.000 0.261 374 P C 0.003 177.257 177.300 -0.076 0.000 1.173 374 P CA 0.281 63.346 63.100 -0.058 0.000 0.760 374 P CB 0.761 32.439 31.700 -0.038 0.000 0.783 375 S N 1.909 117.556 115.700 -0.090 0.000 2.402 375 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 375 S C 1.900 176.458 174.600 -0.070 0.000 1.030 375 S CA 1.883 60.022 58.200 -0.102 0.000 1.003 375 S CB -0.769 62.374 63.200 -0.095 0.000 0.813 375 S HN 0.707 nan 8.310 nan 0.000 0.477 376 S N 1.374 117.045 115.700 -0.050 0.000 2.419 376 S HA -0.111 4.358 4.470 -0.000 0.000 0.233 376 S C 1.347 175.935 174.600 -0.020 0.000 1.016 376 S CA 1.085 59.267 58.200 -0.031 0.000 0.974 376 S CB -0.320 62.865 63.200 -0.025 0.000 0.786 376 S HN 0.661 nan 8.310 nan 0.000 0.492 377 E N 0.343 120.528 120.200 -0.025 0.000 2.368 377 E HA 0.350 4.700 4.350 -0.000 0.000 0.188 377 E C -0.562 176.039 176.600 0.001 0.000 1.061 377 E CA -0.208 56.189 56.400 -0.005 0.000 0.933 377 E CB 0.074 29.773 29.700 -0.002 0.000 1.091 377 E HN 0.594 nan 8.360 nan 0.000 0.458 378 I N 1.056 121.612 120.570 -0.022 0.000 2.569 378 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 378 I C -0.249 175.878 176.117 0.018 0.000 1.088 378 I CA -0.924 60.364 61.300 -0.020 0.000 1.047 378 I CB 1.801 39.691 38.000 -0.183 0.000 1.237 378 I HN -0.078 nan 8.210 nan 0.000 0.421 379 R N 4.201 124.751 120.500 0.083 0.000 2.855 379 R HA 0.539 4.879 4.340 -0.000 0.000 0.266 379 R C -2.749 173.639 176.300 0.147 0.000 1.034 379 R CA -2.066 54.085 56.100 0.085 0.000 0.944 379 R CB 1.638 31.983 30.300 0.075 0.000 1.219 379 R HN 0.217 nan 8.270 nan 0.000 0.474 380 P HA 0.002 nan 4.420 nan 0.000 0.262 380 P C 0.020 177.498 177.300 0.298 0.000 1.182 380 P CA 0.404 63.623 63.100 0.198 0.000 0.761 380 P CB 0.345 32.050 31.700 0.008 0.000 0.795 381 G N 3.004 112.048 108.800 0.407 0.000 2.594 381 G HA2 0.121 4.080 3.960 -0.000 0.000 0.243 381 G HA3 0.121 4.080 3.960 -0.000 0.000 0.243 381 G C -0.524 174.542 174.900 0.276 0.000 1.229 381 G CA -0.603 44.721 45.100 0.374 0.000 0.843 381 G HN 0.385 nan 8.290 nan 0.000 0.578 382 K N 1.229 121.752 120.400 0.204 0.000 2.267 382 K HA 0.242 4.562 4.320 -0.000 0.000 0.282 382 K C 0.782 177.401 176.600 0.031 0.000 1.078 382 K CA -0.289 56.072 56.287 0.123 0.000 0.903 382 K CB 1.408 33.974 32.500 0.109 0.000 1.111 382 K HN 0.316 nan 8.250 nan 0.000 0.475 383 L N 2.090 123.252 121.223 -0.100 0.000 2.529 383 L HA 0.039 4.379 4.340 -0.000 0.000 0.223 383 L C 2.179 178.991 176.870 -0.097 0.000 1.113 383 L CA 0.153 54.880 54.840 -0.187 0.000 0.861 383 L CB -0.290 41.499 42.059 -0.450 0.000 1.012 383 L HN 0.742 nan 8.230 nan 0.000 0.461 384 A N 2.040 124.803 122.820 -0.096 0.000 1.896 384 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 384 A C -0.088 177.382 177.584 -0.190 0.000 1.206 384 A CA 2.162 54.131 52.037 -0.113 0.000 0.647 384 A CB -1.970 16.983 19.000 -0.078 0.000 0.828 384 A HN 0.341 nan 8.150 nan 0.000 0.455 385 P HA -0.024 nan 4.420 nan 0.000 0.252 385 P C -0.470 176.374 177.300 -0.761 0.000 1.265 385 P CA 0.852 63.629 63.100 -0.539 0.000 0.775 385 P CB -0.268 31.045 31.700 -0.646 0.000 1.128 386 Y N -1.459 118.761 120.300 -0.134 0.000 2.672 386 Y HA 0.226 4.776 4.550 -0.000 0.000 0.252 386 Y C 1.224 177.018 175.900 -0.176 0.000 1.132 386 Y CA -0.698 57.315 58.100 -0.144 0.000 1.228 386 Y CB 0.089 38.441 38.460 -0.180 0.000 1.310 386 Y HN -0.145 nan 8.280 nan 0.000 0.549 387 E N 0.000 120.150 120.200 -0.084 0.000 2.725 387 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 387 E CA 0.000 56.327 56.400 -0.122 0.000 0.976 387 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 387 E HN 0.000 nan 8.360 nan 0.000 0.440