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 1avf_1_J DATA FIRST_RESID 2 DATA SEQUENCE VTYEPMAYMD AAYFGEISIG TPPQNFLVLF DTGSSNLWVP SVYcQSQAcT DATA SEQUENCE SHSRFNPSES STYSTNGQTF SLQYGSGSLT GFFGYDTLTV QSIQVPNQEF DATA SEQUENCE GLSENEPGTN FVYAQFDGIM GLAYPALSVD EATTAMQGMV QEGALTSPVF DATA SEQUENCE SVYLSNXXXX XGGAVVFGGV DSSLYTGQIY WAPVTQELYW QIGIEEFLIG DATA SEQUENCE GQASGWcSEG cQAIVDTGTS LLTVPQQYMS ALLQATGAQE DEYGQFLVNc DATA SEQUENCE NSIQNLPSLT FIINGVEFPL PPSSYILSNN GYcTVGVEPT YLSSQNGQPL DATA SEQUENCE WILGDVFLRS YYSVYDLGNN RVGFATAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.132 176.094 0.063 0.000 1.182 2 V CA 0.000 62.336 62.300 0.060 0.000 1.235 2 V CB 0.000 31.867 31.823 0.074 0.000 1.184 3 T N -0.787 113.821 114.554 0.089 0.000 3.488 3 T HA 0.508 4.858 4.350 0.001 0.000 0.312 3 T C -0.025 174.728 174.700 0.087 0.000 0.931 3 T CA 0.368 62.507 62.100 0.065 0.000 0.982 3 T CB -0.327 68.562 68.868 0.036 0.000 1.198 3 T HN 1.799 nan 8.240 nan 0.000 0.545 4 Y N 3.231 123.541 120.300 0.016 0.000 2.717 4 Y HA 0.397 4.948 4.550 0.001 0.000 0.330 4 Y C -0.090 175.818 175.900 0.012 0.000 1.217 4 Y CA 0.160 58.274 58.100 0.024 0.000 1.506 4 Y CB 0.591 39.070 38.460 0.032 0.000 1.268 4 Y HN 0.194 nan 8.280 nan 0.000 0.561 5 E N 8.234 128.170 120.200 -0.439 0.000 2.210 5 E HA 0.298 4.649 4.350 0.001 0.000 0.266 5 E C -2.601 173.703 176.600 -0.493 0.000 0.883 5 E CA -2.079 54.154 56.400 -0.278 0.000 0.761 5 E CB 1.776 31.355 29.700 -0.202 0.000 1.156 5 E HN 0.481 nan 8.360 nan 0.000 0.412 6 P HA 0.219 nan 4.420 nan 0.000 0.273 6 P C -0.453 176.824 177.300 -0.038 0.000 1.250 6 P CA -0.090 63.028 63.100 0.029 0.000 0.793 6 P CB 0.760 32.514 31.700 0.089 0.000 1.011 7 M N -0.201 119.421 119.600 0.037 0.000 2.490 7 M HA 0.511 4.992 4.480 0.001 0.000 0.286 7 M C -1.012 175.328 176.300 0.067 0.000 1.185 7 M CA -0.703 54.631 55.300 0.056 0.000 0.912 7 M CB 2.403 35.081 32.600 0.131 0.000 1.744 7 M HN 0.369 nan 8.290 nan 0.000 0.494 8 A N 1.171 123.991 122.820 0.000 0.000 2.257 8 A HA 0.705 5.026 4.320 0.001 0.000 0.290 8 A C -0.599 176.987 177.584 0.004 0.000 1.201 8 A CA 0.026 51.957 52.037 -0.177 0.000 0.863 8 A CB -0.034 18.631 19.000 -0.557 0.000 1.256 8 A HN 1.030 nan 8.150 nan 0.000 0.506 9 Y N -2.473 117.931 120.300 0.174 0.000 4.409 9 Y HA -0.243 4.308 4.550 0.001 0.000 0.228 9 Y C 1.352 177.421 175.900 0.283 0.000 1.108 9 Y CA 0.686 58.904 58.100 0.196 0.000 1.955 9 Y CB -2.570 35.953 38.460 0.106 0.000 1.615 9 Y HN 0.494 nan 8.280 nan 0.000 0.665 10 M N -0.366 119.437 119.600 0.338 0.000 2.446 10 M HA -0.159 4.322 4.480 0.001 0.000 0.263 10 M C 0.815 177.289 176.300 0.290 0.000 1.066 10 M CA 1.734 57.226 55.300 0.319 0.000 1.087 10 M CB -0.185 32.555 32.600 0.233 0.000 1.406 10 M HN 0.333 nan 8.290 nan 0.000 0.459 11 D N 0.215 120.780 120.400 0.275 0.000 2.433 11 D HA 0.238 4.878 4.640 0.001 0.000 0.211 11 D C 0.306 176.759 176.300 0.255 0.000 1.114 11 D CA 0.070 54.208 54.000 0.230 0.000 0.837 11 D CB 0.605 41.511 40.800 0.177 0.000 0.984 11 D HN 0.132 nan 8.370 nan 0.000 0.505 12 A N 0.703 123.738 122.820 0.357 0.000 2.462 12 A HA 0.461 4.782 4.320 0.001 0.000 0.243 12 A C 0.940 178.679 177.584 0.258 0.000 1.076 12 A CA 0.528 52.781 52.037 0.360 0.000 0.773 12 A CB 0.741 20.021 19.000 0.466 0.000 1.010 12 A HN 0.192 nan 8.150 nan 0.000 0.493 13 A N 1.306 124.001 122.820 -0.208 0.000 2.591 13 A HA 0.413 4.734 4.320 0.001 0.000 0.204 13 A C -0.302 176.536 177.584 -1.242 0.000 1.410 13 A CA -0.070 51.586 52.037 -0.635 0.000 1.065 13 A CB 0.180 18.912 19.000 -0.448 0.000 1.362 13 A HN 0.689 nan 8.150 nan 0.000 0.566 14 Y N 0.559 120.324 120.300 -0.892 0.000 2.454 14 Y HA 0.609 5.160 4.550 0.002 0.000 0.345 14 Y C -0.716 174.814 175.900 -0.617 0.000 0.970 14 Y CA -0.744 57.006 58.100 -0.582 0.000 1.204 14 Y CB 0.219 38.563 38.460 -0.192 0.000 1.122 14 Y HN 0.178 nan 8.280 nan 0.000 0.514 15 F N 0.934 121.016 119.950 0.220 0.000 2.563 15 F HA 0.816 5.343 4.527 0.001 0.000 0.316 15 F C 0.510 176.447 175.800 0.229 0.000 1.076 15 F CA -1.834 56.279 58.000 0.188 0.000 0.921 15 F CB 1.918 41.005 39.000 0.146 0.000 1.209 15 F HN 0.435 nan 8.300 nan 0.000 0.462 16 G N 0.246 109.329 108.800 0.472 0.000 2.569 16 G HA2 0.564 4.524 3.960 0.001 0.000 0.300 16 G HA3 0.564 4.524 3.960 0.001 0.000 0.300 16 G C -1.812 173.281 174.900 0.323 0.000 1.269 16 G CA -0.682 44.702 45.100 0.472 0.000 0.959 16 G HN 0.559 nan 8.290 nan 0.000 0.478 17 E N -0.683 119.685 120.200 0.281 0.000 2.231 17 E HA 0.618 4.969 4.350 0.001 0.000 0.277 17 E C -0.194 176.524 176.600 0.196 0.000 0.999 17 E CA -0.590 55.922 56.400 0.186 0.000 0.827 17 E CB 1.463 31.243 29.700 0.133 0.000 1.101 17 E HN 0.526 nan 8.360 nan 0.000 0.393 18 I N -1.438 119.214 120.570 0.137 0.000 3.279 18 I HA 0.650 4.821 4.170 0.001 0.000 0.315 18 I C -0.881 175.303 176.117 0.112 0.000 1.187 18 I CA -0.844 60.521 61.300 0.110 0.000 0.953 18 I CB 2.432 40.463 38.000 0.052 0.000 1.279 18 I HN 0.247 nan 8.210 nan 0.000 0.465 19 S N 1.726 117.474 115.700 0.078 0.000 2.570 19 S HA 0.784 5.254 4.470 0.001 0.000 0.286 19 S C -0.795 173.844 174.600 0.064 0.000 1.099 19 S CA -0.561 57.702 58.200 0.104 0.000 0.913 19 S CB 1.989 65.220 63.200 0.051 0.000 1.085 19 S HN 0.500 nan 8.310 nan 0.000 0.480 20 I N 1.506 122.162 120.570 0.143 0.000 2.569 20 I HA 0.693 4.864 4.170 0.001 0.000 0.290 20 I C 0.250 176.516 176.117 0.248 0.000 1.088 20 I CA -0.166 61.115 61.300 -0.031 0.000 1.047 20 I CB 1.943 39.646 38.000 -0.495 0.000 1.237 20 I HN 0.923 nan 8.210 nan 0.000 0.421 21 G N 3.561 112.485 108.800 0.207 0.000 2.661 21 G HA2 -0.059 3.902 3.960 0.001 0.000 0.685 21 G HA3 -0.059 3.902 3.960 0.001 0.000 0.685 21 G C -0.800 174.207 174.900 0.178 0.000 1.298 21 G CA -0.900 44.397 45.100 0.330 0.000 0.855 21 G HN 0.582 nan 8.290 nan 0.000 0.560 22 T N 3.405 118.053 114.554 0.157 0.000 2.906 22 T HA 0.658 5.009 4.350 0.001 0.000 0.302 22 T C -2.219 172.522 174.700 0.067 0.000 1.002 22 T CA -0.501 61.654 62.100 0.093 0.000 0.988 22 T CB 2.543 71.463 68.868 0.086 0.000 0.972 22 T HN 0.682 nan 8.240 nan 0.000 0.447 23 P HA 0.289 nan 4.420 nan 0.000 0.272 23 P C -2.847 174.479 177.300 0.044 0.000 1.240 23 P CA -1.688 61.430 63.100 0.031 0.000 0.791 23 P CB -0.453 31.252 31.700 0.008 0.000 0.978 24 P HA 0.073 nan 4.420 nan 0.000 0.262 24 P C -0.446 176.864 177.300 0.016 0.000 1.182 24 P CA 0.736 63.861 63.100 0.042 0.000 0.761 24 P CB 0.125 31.836 31.700 0.019 0.000 0.795 25 Q N 2.613 122.446 119.800 0.055 0.000 2.348 25 Q HA 0.279 4.619 4.340 0.001 0.000 0.265 25 Q C -0.445 175.393 176.000 -0.270 0.000 0.998 25 Q CA -0.761 54.998 55.803 -0.073 0.000 0.831 25 Q CB 1.049 29.855 28.738 0.115 0.000 1.251 25 Q HN 0.395 nan 8.270 nan 0.000 0.456 26 N N 2.361 120.817 118.700 -0.406 0.000 2.520 26 N HA 0.365 5.106 4.740 0.001 0.000 0.273 26 N C -1.106 173.966 175.510 -0.730 0.000 1.155 26 N CA 0.490 53.316 53.050 -0.372 0.000 0.967 26 N CB 0.508 38.876 38.487 -0.199 0.000 1.092 26 N HN 0.321 nan 8.380 nan 0.000 0.457 27 F N 0.346 120.290 119.950 -0.010 0.000 2.591 27 F HA 0.393 4.921 4.527 0.002 0.000 0.309 27 F C -0.036 175.742 175.800 -0.037 0.000 1.098 27 F CA -0.775 57.207 58.000 -0.029 0.000 0.937 27 F CB 1.430 40.387 39.000 -0.071 0.000 1.250 27 F HN 0.045 nan 8.300 nan 0.000 0.447 28 L N 4.365 125.683 121.223 0.158 0.000 2.281 28 L HA 0.657 4.998 4.340 0.001 0.000 0.285 28 L C -0.382 176.491 176.870 0.005 0.000 1.074 28 L CA -0.753 54.148 54.840 0.102 0.000 0.817 28 L CB 0.925 43.048 42.059 0.107 0.000 1.168 28 L HN 0.529 nan 8.230 nan 0.000 0.434 29 V N 2.448 122.297 119.914 -0.107 0.000 2.960 29 V HA 0.575 4.696 4.120 0.001 0.000 0.315 29 V C -0.723 175.169 176.094 -0.336 0.000 1.087 29 V CA -1.125 60.971 62.300 -0.340 0.000 0.982 29 V CB 2.214 33.696 31.823 -0.569 0.000 1.039 29 V HN 0.549 nan 8.190 nan 0.000 0.437 30 L N 2.678 123.632 121.223 -0.447 0.000 2.264 30 L HA 0.630 4.970 4.340 0.001 0.000 0.289 30 L C -0.809 175.869 176.870 -0.321 0.000 1.044 30 L CA -0.055 54.665 54.840 -0.200 0.000 0.807 30 L CB 0.501 42.278 42.059 -0.470 0.000 1.192 30 L HN 0.604 nan 8.230 nan 0.000 0.425 31 F N 3.932 123.895 119.950 0.022 0.000 2.439 31 F HA 0.237 4.764 4.527 0.001 0.000 0.356 31 F C 0.441 176.221 175.800 -0.034 0.000 1.161 31 F CA -0.121 57.864 58.000 -0.025 0.000 1.151 31 F CB 0.230 39.228 39.000 -0.002 0.000 1.222 31 F HN 0.497 nan 8.300 nan 0.000 0.558 32 D N 2.361 122.800 120.400 0.066 0.000 2.412 32 D HA 0.087 4.728 4.640 0.001 0.000 0.224 32 D C 1.166 177.564 176.300 0.163 0.000 1.093 32 D CA -0.244 53.829 54.000 0.122 0.000 0.850 32 D CB 1.052 41.924 40.800 0.120 0.000 1.046 32 D HN 0.559 nan 8.370 nan 0.000 0.507 33 T N -0.019 114.647 114.554 0.187 0.000 3.113 33 T HA 0.044 4.395 4.350 0.001 0.000 0.263 33 T C 1.583 176.549 174.700 0.443 0.000 1.143 33 T CA 0.451 62.724 62.100 0.290 0.000 1.090 33 T CB 0.104 69.080 68.868 0.179 0.000 0.922 33 T HN 0.314 nan 8.240 nan 0.000 0.521 34 G N 0.052 109.084 108.800 0.387 0.000 3.088 34 G HA2 0.435 4.396 3.960 0.001 0.000 0.217 34 G HA3 0.435 4.396 3.960 0.001 0.000 0.217 34 G C 0.207 175.321 174.900 0.356 0.000 1.159 34 G CA -0.368 45.009 45.100 0.461 0.000 0.760 34 G HN 0.517 nan 8.290 nan 0.000 0.550 35 S N -1.295 114.568 115.700 0.272 0.000 2.704 35 S HA 0.605 5.076 4.470 0.001 0.000 0.296 35 S C 0.417 175.104 174.600 0.145 0.000 1.138 35 S CA -0.516 57.809 58.200 0.208 0.000 0.875 35 S CB 2.065 65.426 63.200 0.269 0.000 1.151 35 S HN 0.002 nan 8.310 nan 0.000 0.500 36 S N 0.271 116.039 115.700 0.114 0.000 2.649 36 S HA 0.252 4.723 4.470 0.001 0.000 0.246 36 S C -0.030 174.625 174.600 0.091 0.000 1.057 36 S CA -0.301 57.947 58.200 0.081 0.000 1.051 36 S CB 0.039 63.262 63.200 0.039 0.000 1.018 36 S HN 0.624 nan 8.310 nan 0.000 0.569 37 N N 1.493 120.284 118.700 0.152 0.000 2.524 37 N HA 0.512 5.252 4.740 0.001 0.000 0.283 37 N C -1.071 174.540 175.510 0.168 0.000 1.142 37 N CA -0.447 52.717 53.050 0.190 0.000 0.984 37 N CB 0.920 39.594 38.487 0.311 0.000 1.155 37 N HN 0.061 nan 8.380 nan 0.000 0.467 38 L N 3.839 125.134 121.223 0.121 0.000 2.305 38 L HA 0.618 4.959 4.340 0.001 0.000 0.284 38 L C -1.444 175.484 176.870 0.097 0.000 1.013 38 L CA -0.514 54.331 54.840 0.008 0.000 0.819 38 L CB 0.114 42.153 42.059 -0.033 0.000 1.227 38 L HN 0.617 nan 8.230 nan 0.000 0.417 39 W N 5.923 127.180 121.300 -0.071 0.000 3.167 39 W HA 0.768 5.429 4.660 0.001 0.000 0.324 39 W C -1.951 174.496 176.519 -0.120 0.000 1.230 39 W CA -0.877 56.416 57.345 -0.086 0.000 1.184 39 W CB 0.922 30.366 29.460 -0.027 0.000 1.414 39 W HN 0.592 nan 8.180 nan 0.000 0.551 40 V N -1.463 118.533 119.914 0.136 0.000 3.147 40 V HA 0.726 4.847 4.120 0.001 0.000 0.306 40 V C -2.855 173.425 176.094 0.309 0.000 1.209 40 V CA -2.600 59.622 62.300 -0.130 0.000 1.023 40 V CB 2.091 33.448 31.823 -0.777 0.000 1.059 40 V HN 0.421 nan 8.190 nan 0.000 0.435 41 P HA 0.353 nan 4.420 nan 0.000 0.284 41 P C -0.215 177.261 177.300 0.293 0.000 1.253 41 P CA 0.134 63.446 63.100 0.354 0.000 0.800 41 P CB 1.676 33.613 31.700 0.396 0.000 0.961 42 S N 1.212 117.066 115.700 0.256 0.000 2.713 42 S HA 0.206 4.677 4.470 0.001 0.000 0.277 42 S C 1.523 176.145 174.600 0.038 0.000 1.168 42 S CA -0.221 58.088 58.200 0.182 0.000 0.994 42 S CB 0.053 63.338 63.200 0.142 0.000 1.054 42 S HN 0.314 nan 8.310 nan 0.000 0.555 43 V N -1.661 118.131 119.914 -0.204 0.000 2.626 43 V HA -0.068 4.053 4.120 0.001 0.000 0.252 43 V C 1.791 177.794 176.094 -0.152 0.000 1.067 43 V CA 1.109 63.275 62.300 -0.224 0.000 1.081 43 V CB -1.805 29.806 31.823 -0.353 0.000 0.686 43 V HN 0.828 nan 8.190 nan 0.000 0.468 44 Y N 0.250 120.611 120.300 0.102 0.000 2.639 44 Y HA 0.146 4.697 4.550 0.002 0.000 0.297 44 Y C 1.805 177.759 175.900 0.089 0.000 1.151 44 Y CA -0.393 57.764 58.100 0.094 0.000 1.335 44 Y CB -1.269 37.265 38.460 0.124 0.000 0.994 44 Y HN 0.410 nan 8.280 nan 0.000 0.548 45 c N 2.251 120.959 118.600 0.180 0.000 2.168 45 c HA 0.276 4.847 4.570 0.001 0.000 0.333 45 c C 0.928 175.087 174.090 0.115 0.000 1.106 45 c CA -0.363 56.051 56.329 0.142 0.000 1.574 45 c CB -1.233 41.364 42.510 0.145 0.000 2.055 45 c HN 0.531 nan 8.230 nan 0.000 0.473 46 Q N 2.964 122.823 119.800 0.099 0.000 2.220 46 Q HA 0.119 4.460 4.340 0.001 0.000 0.205 46 Q C 0.994 177.027 176.000 0.055 0.000 0.865 46 Q CA -0.126 55.721 55.803 0.074 0.000 0.960 46 Q CB 0.368 29.149 28.738 0.072 0.000 1.097 46 Q HN 0.863 nan 8.270 nan 0.000 0.493 47 S N -0.028 115.706 115.700 0.057 0.000 2.584 47 S HA 0.058 4.529 4.470 0.001 0.000 0.270 47 S C 1.107 175.729 174.600 0.036 0.000 1.346 47 S CA -0.574 57.650 58.200 0.039 0.000 1.018 47 S CB 1.065 64.285 63.200 0.034 0.000 0.899 47 S HN 0.093 nan 8.310 nan 0.000 0.542 48 Q N 1.091 120.900 119.800 0.014 0.000 2.226 48 Q HA -0.069 4.272 4.340 0.001 0.000 0.204 48 Q C 2.290 178.282 176.000 -0.013 0.000 0.975 48 Q CA 1.659 57.460 55.803 -0.004 0.000 0.866 48 Q CB -1.015 27.712 28.738 -0.019 0.000 0.915 48 Q HN 0.956 nan 8.270 nan 0.000 0.440 49 A N -0.862 121.961 122.820 0.006 0.000 2.168 49 A HA -0.082 4.239 4.320 0.001 0.000 0.215 49 A C 2.220 179.871 177.584 0.112 0.000 1.152 49 A CA 0.733 52.780 52.037 0.018 0.000 0.716 49 A CB -0.350 18.681 19.000 0.051 0.000 0.794 49 A HN 0.391 nan 8.150 nan 0.000 0.465 50 c N -1.487 117.192 118.600 0.132 0.000 2.587 50 c HA 0.009 4.580 4.570 0.001 0.000 0.287 50 c C 3.125 177.307 174.090 0.154 0.000 1.374 50 c CA 1.340 57.782 56.329 0.187 0.000 1.770 50 c CB -0.758 41.858 42.510 0.176 0.000 2.137 50 c HN 0.774 nan 8.230 nan 0.000 0.550 51 T N 0.782 115.383 114.554 0.079 0.000 2.795 51 T HA -0.217 4.133 4.350 0.001 0.000 0.266 51 T C 1.323 176.016 174.700 -0.011 0.000 1.056 51 T CA 2.148 64.270 62.100 0.035 0.000 1.141 51 T CB -0.788 68.087 68.868 0.012 0.000 0.840 51 T HN 0.619 nan 8.240 nan 0.000 0.493 52 S N -0.105 115.556 115.700 -0.066 0.000 2.631 52 S HA 0.137 4.608 4.470 0.001 0.000 0.217 52 S C 0.480 174.875 174.600 -0.341 0.000 0.958 52 S CA -0.724 57.357 58.200 -0.197 0.000 0.920 52 S CB -0.445 62.593 63.200 -0.270 0.000 0.776 52 S HN 0.687 nan 8.310 nan 0.000 0.517 53 H N 0.825 119.805 119.070 -0.150 0.000 2.693 53 H HA 0.484 5.041 4.556 0.002 0.000 0.348 53 H C -0.422 174.888 175.328 -0.031 0.000 1.222 53 H CA -0.764 55.198 56.048 -0.143 0.000 1.270 53 H CB 1.636 31.278 29.762 -0.200 0.000 1.798 53 H HN 0.146 nan 8.280 nan 0.000 0.592 54 S N 1.484 117.284 115.700 0.166 0.000 2.474 54 S HA 0.300 4.771 4.470 0.001 0.000 0.276 54 S C 0.319 175.151 174.600 0.387 0.000 1.227 54 S CA -0.531 57.738 58.200 0.114 0.000 1.050 54 S CB 0.381 63.526 63.200 -0.092 0.000 0.939 54 S HN 0.304 nan 8.310 nan 0.000 0.490 55 R N 1.547 122.230 120.500 0.305 0.000 2.562 55 R HA 0.392 4.733 4.340 0.001 0.000 0.298 55 R C -0.879 175.686 176.300 0.443 0.000 0.961 55 R CA -0.699 55.636 56.100 0.392 0.000 0.881 55 R CB 1.325 31.738 30.300 0.189 0.000 1.159 55 R HN 0.566 nan 8.270 nan 0.000 0.450 56 F N 2.719 122.920 119.950 0.418 0.000 2.443 56 F HA 0.170 4.697 4.527 0.001 0.000 0.353 56 F C 0.072 175.914 175.800 0.071 0.000 1.101 56 F CA -0.232 57.996 58.000 0.380 0.000 1.226 56 F CB 0.682 39.876 39.000 0.322 0.000 1.140 56 F HN 0.353 nan 8.300 nan 0.000 0.557 57 N N 7.940 126.221 118.700 -0.699 0.000 2.564 57 N HA 0.334 5.075 4.740 0.001 0.000 0.248 57 N C -2.267 172.674 175.510 -0.947 0.000 0.986 57 N CA -2.352 50.310 53.050 -0.647 0.000 0.921 57 N CB 1.667 39.923 38.487 -0.385 0.000 1.136 57 N HN 0.252 nan 8.380 nan 0.000 0.509 58 P HA -0.081 nan 4.420 nan 0.000 0.217 58 P C 1.043 178.106 177.300 -0.394 0.000 1.148 58 P CA 1.133 63.799 63.100 -0.724 0.000 0.828 58 P CB 0.462 31.716 31.700 -0.743 0.000 0.783 59 S N -0.224 115.310 115.700 -0.277 0.000 2.382 59 S HA -0.173 4.298 4.470 0.001 0.000 0.228 59 S C 1.619 176.147 174.600 -0.120 0.000 1.027 59 S CA 1.213 59.331 58.200 -0.137 0.000 0.991 59 S CB -0.835 62.309 63.200 -0.094 0.000 0.823 59 S HN 0.401 nan 8.310 nan 0.000 0.469 60 E N 0.850 120.940 120.200 -0.184 0.000 2.478 60 E HA 0.065 4.416 4.350 0.001 0.000 0.198 60 E C 0.377 176.928 176.600 -0.082 0.000 1.046 60 E CA 0.039 56.359 56.400 -0.133 0.000 0.870 60 E CB 0.164 29.764 29.700 -0.165 0.000 0.818 60 E HN 0.164 nan 8.360 nan 0.000 0.527 61 S N -0.081 115.582 115.700 -0.063 0.000 2.451 61 S HA 0.169 4.640 4.470 0.001 0.000 0.301 61 S C 0.857 175.534 174.600 0.128 0.000 1.116 61 S CA -0.661 57.582 58.200 0.072 0.000 1.093 61 S CB 1.313 64.640 63.200 0.212 0.000 1.017 61 S HN 0.135 nan 8.310 nan 0.000 0.482 62 S N 2.391 118.161 115.700 0.117 0.000 2.558 62 S HA 0.002 4.473 4.470 0.001 0.000 0.217 62 S C 1.206 175.890 174.600 0.139 0.000 0.975 62 S CA 0.589 58.855 58.200 0.110 0.000 0.912 62 S CB -0.349 62.894 63.200 0.072 0.000 0.776 62 S HN 0.821 nan 8.310 nan 0.000 0.526 63 T N -2.357 112.306 114.554 0.182 0.000 3.054 63 T HA 0.268 4.619 4.350 0.001 0.000 0.255 63 T C 0.201 175.045 174.700 0.239 0.000 1.035 63 T CA -0.599 61.604 62.100 0.173 0.000 0.941 63 T CB -0.617 68.336 68.868 0.142 0.000 1.026 63 T HN 0.387 nan 8.240 nan 0.000 0.533 64 Y N 2.571 122.997 120.300 0.210 0.000 2.550 64 Y HA 0.450 5.001 4.550 0.002 0.000 0.343 64 Y C 0.373 176.401 175.900 0.214 0.000 1.245 64 Y CA 0.296 58.566 58.100 0.283 0.000 1.462 64 Y CB 0.528 39.190 38.460 0.337 0.000 1.340 64 Y HN 0.242 nan 8.280 nan 0.000 0.604 65 S N 2.380 117.648 115.700 -0.721 0.000 2.588 65 S HA 0.669 5.140 4.470 0.001 0.000 0.269 65 S C -1.262 173.006 174.600 -0.554 0.000 1.157 65 S CA -0.056 57.911 58.200 -0.387 0.000 0.824 65 S CB 1.716 64.842 63.200 -0.124 0.000 1.126 65 S HN 0.994 nan 8.310 nan 0.000 0.464 66 T N 1.625 116.104 114.554 -0.124 0.000 3.033 66 T HA 0.380 4.731 4.350 0.001 0.000 0.362 66 T C -1.288 173.470 174.700 0.097 0.000 1.723 66 T CA -0.527 61.608 62.100 0.059 0.000 1.110 66 T CB 0.743 69.634 68.868 0.038 0.000 1.515 66 T HN 0.536 nan 8.240 nan 0.000 0.484 67 N N 1.407 120.213 118.700 0.176 0.000 2.230 67 N HA 0.249 4.990 4.740 0.001 0.000 0.202 67 N C 1.489 177.081 175.510 0.137 0.000 1.119 67 N CA 0.920 54.042 53.050 0.120 0.000 0.851 67 N CB 0.726 39.285 38.487 0.120 0.000 0.990 67 N HN 1.125 nan 8.380 nan 0.000 0.497 68 G N 1.028 109.923 108.800 0.158 0.000 2.184 68 G HA2 -0.348 3.613 3.960 0.001 0.000 0.264 68 G HA3 -0.348 3.613 3.960 0.001 0.000 0.264 68 G C 0.134 175.231 174.900 0.328 0.000 0.975 68 G CA 0.221 45.439 45.100 0.196 0.000 0.642 68 G HN 0.492 nan 8.290 nan 0.000 0.536 69 Q N 1.969 121.943 119.800 0.290 0.000 2.247 69 Q HA 0.371 4.712 4.340 0.001 0.000 0.288 69 Q C 1.214 177.365 176.000 0.253 0.000 1.079 69 Q CA 0.687 56.658 55.803 0.280 0.000 0.932 69 Q CB 0.188 29.127 28.738 0.336 0.000 1.133 69 Q HN 0.629 nan 8.270 nan 0.000 0.377 70 T N 1.886 116.510 114.554 0.116 0.000 2.898 70 T HA 0.402 4.753 4.350 0.001 0.000 0.301 70 T C -0.373 174.252 174.700 -0.125 0.000 1.049 70 T CA -0.628 61.407 62.100 -0.109 0.000 1.095 70 T CB 0.504 69.268 68.868 -0.173 0.000 0.976 70 T HN 0.471 nan 8.240 nan 0.000 0.539 71 F N 0.734 120.364 119.950 -0.533 0.000 2.561 71 F HA 0.674 5.202 4.527 0.001 0.000 0.313 71 F C -0.872 174.660 175.800 -0.446 0.000 1.126 71 F CA -0.865 56.745 58.000 -0.650 0.000 0.918 71 F CB 1.677 39.808 39.000 -1.449 0.000 1.199 71 F HN 0.878 nan 8.300 nan 0.000 0.444 72 S N 5.427 120.758 115.700 -0.616 0.000 2.548 72 S HA 0.625 5.096 4.470 0.001 0.000 0.286 72 S C -0.349 173.994 174.600 -0.429 0.000 1.098 72 S CA -0.845 56.966 58.200 -0.648 0.000 0.930 72 S CB 1.984 64.963 63.200 -0.368 0.000 1.070 72 S HN 0.876 nan 8.310 nan 0.000 0.480 73 L N 0.948 121.912 121.223 -0.432 0.000 2.349 73 L HA 0.240 4.581 4.340 0.001 0.000 0.200 73 L C 2.059 178.868 176.870 -0.101 0.000 1.064 73 L CA 1.019 55.739 54.840 -0.200 0.000 0.821 73 L CB -1.318 40.605 42.059 -0.226 0.000 1.027 73 L HN 1.078 nan 8.230 nan 0.000 0.476 74 Q N 0.095 119.810 119.800 -0.142 0.000 1.555 74 Q HA -0.395 3.946 4.340 0.001 0.000 0.344 74 Q C 0.421 176.454 176.000 0.056 0.000 0.887 74 Q CA 1.509 57.277 55.803 -0.059 0.000 0.829 74 Q CB -2.498 26.215 28.738 -0.043 0.000 3.625 74 Q HN 0.528 nan 8.270 nan 0.000 0.622 75 Y N 1.930 122.190 120.300 -0.066 0.000 3.267 75 Y HA 0.171 4.722 4.550 0.002 0.000 0.355 75 Y C 1.767 177.649 175.900 -0.030 0.000 1.246 75 Y CA 2.891 60.967 58.100 -0.039 0.000 1.540 75 Y CB -0.499 37.950 38.460 -0.019 0.000 1.175 75 Y HN 2.603 nan 8.280 nan 0.000 0.636 76 G N 2.221 110.756 108.800 -0.442 0.000 2.148 76 G HA2 -0.008 3.953 3.960 0.001 0.000 0.203 76 G HA3 -0.008 3.953 3.960 0.001 0.000 0.203 76 G C 0.535 175.304 174.900 -0.218 0.000 0.993 76 G CA 0.815 45.644 45.100 -0.451 0.000 0.661 76 G HN 2.480 nan 8.290 nan 0.000 0.518 77 S N -3.328 112.280 115.700 -0.153 0.000 3.695 77 S HA 0.291 4.762 4.470 0.001 0.000 0.310 77 S C 1.080 175.638 174.600 -0.071 0.000 1.166 77 S CA 1.347 59.492 58.200 -0.090 0.000 0.882 77 S CB -1.550 61.605 63.200 -0.075 0.000 0.949 77 S HN 2.578 nan 8.310 nan 0.000 0.540 78 G N 0.134 108.884 108.800 -0.082 0.000 2.731 78 G HA2 0.628 4.588 3.960 0.001 0.000 0.298 78 G HA3 0.628 4.588 3.960 0.001 0.000 0.298 78 G C -0.696 174.115 174.900 -0.148 0.000 1.424 78 G CA -0.007 45.031 45.100 -0.104 0.000 1.029 78 G HN 1.412 nan 8.290 nan 0.000 0.518 79 S N 1.195 116.779 115.700 -0.193 0.000 2.520 79 S HA 0.702 5.173 4.470 0.001 0.000 0.324 79 S C -0.830 173.568 174.600 -0.336 0.000 1.069 79 S CA -0.755 57.306 58.200 -0.231 0.000 1.121 79 S CB 1.617 64.707 63.200 -0.183 0.000 0.971 79 S HN 0.523 nan 8.310 nan 0.000 0.463 80 L N 3.163 124.120 121.223 -0.443 0.000 2.386 80 L HA 0.829 5.169 4.340 0.001 0.000 0.271 80 L C -0.450 175.955 176.870 -0.775 0.000 0.993 80 L CA 0.214 54.680 54.840 -0.624 0.000 0.819 80 L CB 2.243 43.814 42.059 -0.812 0.000 1.294 80 L HN 0.994 nan 8.230 nan 0.000 0.414 81 T N 0.755 114.861 114.554 -0.746 0.000 2.923 81 T HA 0.960 5.311 4.350 0.001 0.000 0.311 81 T C -0.274 174.062 174.700 -0.606 0.000 1.183 81 T CA -0.177 61.442 62.100 -0.801 0.000 1.020 81 T CB 1.916 70.488 68.868 -0.494 0.000 1.165 81 T HN 0.973 nan 8.240 nan 0.000 0.482 82 G N 0.788 109.252 108.800 -0.560 0.000 2.593 82 G HA2 0.524 4.485 3.960 0.001 0.000 0.103 82 G HA3 0.524 4.485 3.960 0.001 0.000 0.103 82 G C -2.159 172.456 174.900 -0.475 0.000 1.103 82 G CA -0.778 44.165 45.100 -0.262 0.000 1.109 82 G HN 0.672 nan 8.290 nan 0.000 0.516 83 F N -0.790 119.250 119.950 0.151 0.000 2.629 83 F HA 0.763 5.291 4.527 0.001 0.000 0.316 83 F C -1.059 174.497 175.800 -0.406 0.000 1.081 83 F CA -0.864 57.095 58.000 -0.069 0.000 0.954 83 F CB 1.879 40.887 39.000 0.014 0.000 1.337 83 F HN 0.217 nan 8.300 nan 0.000 0.474 84 F N 1.348 121.297 119.950 -0.003 0.000 2.371 84 F HA 0.626 5.154 4.527 0.001 0.000 0.363 84 F C 0.657 176.174 175.800 -0.471 0.000 1.122 84 F CA -0.964 56.815 58.000 -0.369 0.000 1.129 84 F CB 0.750 39.586 39.000 -0.274 0.000 1.173 84 F HN 0.471 nan 8.300 nan 0.000 0.489 85 G N 2.452 110.850 108.800 -0.670 0.000 2.667 85 G HA2 0.595 4.556 3.960 0.001 0.000 0.310 85 G HA3 0.595 4.556 3.960 0.001 0.000 0.310 85 G C -2.123 172.178 174.900 -0.999 0.000 1.259 85 G CA -0.506 44.173 45.100 -0.701 0.000 1.019 85 G HN 0.381 nan 8.290 nan 0.000 0.496 86 Y N -0.544 119.564 120.300 -0.320 0.000 2.421 86 Y HA 0.601 5.152 4.550 0.002 0.000 0.339 86 Y C -0.230 175.738 175.900 0.113 0.000 0.996 86 Y CA -0.746 57.346 58.100 -0.013 0.000 1.046 86 Y CB 2.952 41.352 38.460 -0.099 0.000 1.226 86 Y HN 0.553 nan 8.280 nan 0.000 0.445 87 D N -0.530 120.081 120.400 0.352 0.000 2.738 87 D HA 0.223 4.864 4.640 0.001 0.000 0.308 87 D C -1.277 175.071 176.300 0.080 0.000 1.311 87 D CA -0.534 53.605 54.000 0.231 0.000 0.799 87 D CB 2.163 43.157 40.800 0.322 0.000 1.332 87 D HN 0.380 nan 8.370 nan 0.000 0.441 88 T N 1.233 115.825 114.554 0.062 0.000 2.761 88 T HA 0.403 4.754 4.350 0.001 0.000 0.296 88 T C 0.057 174.722 174.700 -0.058 0.000 0.934 88 T CA -0.233 61.876 62.100 0.014 0.000 1.091 88 T CB 0.119 69.012 68.868 0.041 0.000 0.896 88 T HN 0.225 nan 8.240 nan 0.000 0.515 89 L N 4.306 125.477 121.223 -0.087 0.000 2.307 89 L HA 0.604 4.945 4.340 0.001 0.000 0.282 89 L C -0.203 176.622 176.870 -0.074 0.000 1.051 89 L CA 0.199 54.962 54.840 -0.128 0.000 0.804 89 L CB 1.316 43.283 42.059 -0.153 0.000 1.197 89 L HN 0.517 nan 8.230 nan 0.000 0.431 90 T N 4.740 119.262 114.554 -0.053 0.000 2.809 90 T HA 0.593 4.944 4.350 0.001 0.000 0.284 90 T C -0.912 173.772 174.700 -0.026 0.000 0.992 90 T CA -0.374 61.708 62.100 -0.030 0.000 0.957 90 T CB 1.365 70.233 68.868 -0.000 0.000 0.942 90 T HN 0.382 nan 8.240 nan 0.000 0.439 91 V N 5.320 125.205 119.914 -0.049 0.000 2.357 91 V HA 0.330 4.451 4.120 0.001 0.000 0.281 91 V C 0.452 176.543 176.094 -0.005 0.000 1.015 91 V CA -0.641 61.633 62.300 -0.043 0.000 0.827 91 V CB 0.761 32.453 31.823 -0.218 0.000 1.018 91 V HN 0.926 nan 8.190 nan 0.000 0.432 92 Q N 2.816 122.640 119.800 0.040 0.000 1.802 92 Q HA -0.318 4.023 4.340 0.001 0.000 0.387 92 Q C 1.772 177.788 176.000 0.027 0.000 0.822 92 Q CA 2.115 57.946 55.803 0.046 0.000 0.840 92 Q CB -1.521 27.256 28.738 0.066 0.000 3.553 92 Q HN 1.019 nan 8.270 nan 0.000 0.735 93 S N 0.558 116.275 115.700 0.028 0.000 2.650 93 S HA 0.321 4.792 4.470 0.001 0.000 0.219 93 S C 0.900 175.506 174.600 0.010 0.000 0.960 93 S CA -0.002 58.211 58.200 0.021 0.000 0.925 93 S CB -0.238 62.977 63.200 0.026 0.000 0.775 93 S HN 0.316 nan 8.310 nan 0.000 0.525 94 I N 1.929 122.496 120.570 -0.004 0.000 2.336 94 I HA 0.348 4.518 4.170 0.001 0.000 0.292 94 I C -0.228 175.870 176.117 -0.032 0.000 0.991 94 I CA -0.432 60.855 61.300 -0.022 0.000 1.227 94 I CB 1.523 39.492 38.000 -0.053 0.000 1.366 94 I HN 0.179 nan 8.210 nan 0.000 0.466 95 Q N 5.732 125.519 119.800 -0.022 0.000 2.330 95 Q HA 0.560 4.901 4.340 0.001 0.000 0.269 95 Q C -1.328 174.660 176.000 -0.020 0.000 1.022 95 Q CA -0.767 55.025 55.803 -0.019 0.000 0.796 95 Q CB 3.340 32.076 28.738 -0.002 0.000 1.271 95 Q HN 0.392 nan 8.270 nan 0.000 0.450 96 V N 4.272 124.170 119.914 -0.027 0.000 2.325 96 V HA 0.348 4.469 4.120 0.001 0.000 0.280 96 V C -2.205 173.889 176.094 -0.000 0.000 1.016 96 V CA -1.758 60.531 62.300 -0.018 0.000 0.818 96 V CB 1.217 33.018 31.823 -0.036 0.000 1.019 96 V HN 0.638 nan 8.190 nan 0.000 0.434 97 P HA 0.239 nan 4.420 nan 0.000 0.279 97 P C -0.002 177.328 177.300 0.049 0.000 1.239 97 P CA 0.031 63.151 63.100 0.032 0.000 0.789 97 P CB 0.588 32.304 31.700 0.026 0.000 0.933 98 N N -1.074 117.677 118.700 0.084 0.000 2.776 98 N HA -0.180 4.561 4.740 0.001 0.000 0.249 98 N C -0.026 175.611 175.510 0.212 0.000 1.111 98 N CA 0.809 53.942 53.050 0.138 0.000 0.711 98 N CB -1.426 37.091 38.487 0.051 0.000 1.065 98 N HN 0.584 nan 8.380 nan 0.000 0.556 99 Q N 1.774 121.666 119.800 0.154 0.000 2.293 99 Q HA 0.227 4.568 4.340 0.001 0.000 0.263 99 Q C -0.005 176.099 176.000 0.172 0.000 1.002 99 Q CA 0.171 56.045 55.803 0.119 0.000 0.910 99 Q CB 0.570 29.315 28.738 0.013 0.000 1.185 99 Q HN 0.265 nan 8.270 nan 0.000 0.401 100 E N 3.598 123.845 120.200 0.079 0.000 2.384 100 E HA 0.342 4.693 4.350 0.001 0.000 0.266 100 E C -1.033 175.552 176.600 -0.026 0.000 1.012 100 E CA -0.178 56.065 56.400 -0.261 0.000 0.901 100 E CB 0.301 29.802 29.700 -0.333 0.000 0.967 100 E HN 0.526 nan 8.360 nan 0.000 0.435 101 F N 0.462 120.228 119.950 -0.307 0.000 2.668 101 F HA 0.577 5.105 4.527 0.001 0.000 0.309 101 F C -0.428 175.252 175.800 -0.200 0.000 1.117 101 F CA -1.182 56.694 58.000 -0.207 0.000 0.951 101 F CB 0.635 39.476 39.000 -0.265 0.000 1.323 101 F HN 0.357 nan 8.300 nan 0.000 0.451 102 G N 1.894 110.526 108.800 -0.281 0.000 2.353 102 G HA2 0.528 4.489 3.960 0.001 0.000 0.284 102 G HA3 0.528 4.489 3.960 0.001 0.000 0.284 102 G C -1.842 172.714 174.900 -0.574 0.000 1.172 102 G CA -0.525 43.932 45.100 -1.071 0.000 0.854 102 G HN 0.650 nan 8.290 nan 0.000 0.485 103 L N 3.060 123.956 121.223 -0.545 0.000 2.324 103 L HA 0.451 4.792 4.340 0.001 0.000 0.274 103 L C 0.636 177.697 176.870 0.319 0.000 1.012 103 L CA -0.849 54.005 54.840 0.023 0.000 0.859 103 L CB 1.115 43.211 42.059 0.062 0.000 1.224 103 L HN 0.562 nan 8.230 nan 0.000 0.429 104 S N 2.051 117.981 115.700 0.382 0.000 2.541 104 S HA 0.428 4.899 4.470 0.001 0.000 0.283 104 S C 0.527 175.233 174.600 0.177 0.000 1.196 104 S CA -0.570 57.794 58.200 0.274 0.000 1.062 104 S CB 1.212 64.436 63.200 0.041 0.000 1.009 104 S HN 0.643 nan 8.310 nan 0.000 0.502 105 E N 1.592 121.847 120.200 0.091 0.000 2.479 105 E HA 0.085 4.436 4.350 0.001 0.000 0.193 105 E C -0.398 176.231 176.600 0.049 0.000 1.049 105 E CA 0.088 56.564 56.400 0.127 0.000 0.870 105 E CB 0.011 29.785 29.700 0.123 0.000 0.944 105 E HN 0.878 nan 8.360 nan 0.000 0.492 106 N N 0.639 119.316 118.700 -0.037 0.000 2.357 106 N HA 0.066 4.807 4.740 0.001 0.000 0.284 106 N C -0.861 174.573 175.510 -0.127 0.000 1.236 106 N CA -1.025 51.984 53.050 -0.069 0.000 0.774 106 N CB 0.813 39.226 38.487 -0.122 0.000 1.534 106 N HN -0.162 nan 8.380 nan 0.000 0.478 107 E N 0.430 120.574 120.200 -0.093 0.000 2.383 107 E HA 0.106 4.457 4.350 0.001 0.000 0.264 107 E C -1.727 174.653 176.600 -0.366 0.000 1.050 107 E CA -1.336 54.950 56.400 -0.189 0.000 0.896 107 E CB 0.636 30.388 29.700 0.087 0.000 0.982 107 E HN 0.493 nan 8.360 nan 0.000 0.424 108 P HA -0.024 nan 4.420 nan 0.000 0.222 108 P C 0.357 177.505 177.300 -0.254 0.000 1.147 108 P CA 1.188 64.016 63.100 -0.452 0.000 0.790 108 P CB 0.317 31.755 31.700 -0.437 0.000 0.780 109 G N -2.230 106.455 108.800 -0.192 0.000 2.466 109 G HA2 0.230 4.191 3.960 0.001 0.000 0.291 109 G HA3 0.230 4.191 3.960 0.001 0.000 0.291 109 G C 0.438 175.272 174.900 -0.110 0.000 1.460 109 G CA -0.086 44.921 45.100 -0.154 0.000 0.791 109 G HN -0.209 nan 8.290 nan 0.000 0.505 110 T N 0.956 115.364 114.554 -0.244 0.000 2.624 110 T HA -0.185 4.166 4.350 0.001 0.000 0.268 110 T C 2.061 176.742 174.700 -0.031 0.000 1.041 110 T CA 1.871 63.856 62.100 -0.191 0.000 1.159 110 T CB -0.232 68.391 68.868 -0.409 0.000 0.863 110 T HN 0.454 nan 8.240 nan 0.000 0.434 111 N N 0.777 119.512 118.700 0.060 0.000 2.609 111 N HA 0.017 4.758 4.740 0.001 0.000 0.190 111 N C 1.181 176.841 175.510 0.250 0.000 1.157 111 N CA 0.093 53.309 53.050 0.278 0.000 0.918 111 N CB -0.508 38.222 38.487 0.405 0.000 0.978 111 N HN 0.292 nan 8.380 nan 0.000 0.448 112 F N 1.261 121.201 119.950 -0.017 0.000 2.250 112 F HA -0.108 4.421 4.527 0.002 0.000 0.301 112 F C 2.069 177.867 175.800 -0.004 0.000 1.077 112 F CA 0.444 58.411 58.000 -0.055 0.000 1.348 112 F CB -0.414 38.512 39.000 -0.123 0.000 1.040 112 F HN -0.109 nan 8.300 nan 0.000 0.509 113 V N -0.479 119.360 119.914 -0.125 0.000 2.720 113 V HA -0.275 3.846 4.120 0.001 0.000 0.256 113 V C 1.415 177.249 176.094 -0.434 0.000 1.082 113 V CA 1.720 63.811 62.300 -0.349 0.000 1.101 113 V CB -0.675 30.840 31.823 -0.514 0.000 0.693 113 V HN 0.398 nan 8.190 nan 0.000 0.479 114 Y N 0.160 120.464 120.300 0.007 0.000 2.449 114 Y HA 0.596 5.147 4.550 0.001 0.000 0.254 114 Y C 1.255 177.148 175.900 -0.013 0.000 1.140 114 Y CA -0.251 57.850 58.100 0.001 0.000 1.272 114 Y CB -0.628 37.868 38.460 0.059 0.000 1.114 114 Y HN 0.236 nan 8.280 nan 0.000 0.525 115 A N 0.606 123.448 122.820 0.035 0.000 2.425 115 A HA 0.214 4.534 4.320 0.001 0.000 0.249 115 A C 1.003 178.476 177.584 -0.185 0.000 1.084 115 A CA -0.259 51.728 52.037 -0.083 0.000 0.781 115 A CB 0.551 19.297 19.000 -0.423 0.000 1.019 115 A HN 0.257 nan 8.150 nan 0.000 0.490 116 Q N 0.445 120.210 119.800 -0.057 0.000 2.384 116 Q HA 0.140 4.481 4.340 0.001 0.000 0.207 116 Q C -0.043 175.885 176.000 -0.121 0.000 0.904 116 Q CA 0.367 56.160 55.803 -0.016 0.000 0.933 116 Q CB -0.042 28.835 28.738 0.231 0.000 1.077 116 Q HN 0.788 nan 8.270 nan 0.000 0.522 117 F N -0.894 118.813 119.950 -0.404 0.000 2.380 117 F HA 0.453 4.981 4.527 0.001 0.000 0.321 117 F C 0.667 176.394 175.800 -0.122 0.000 1.103 117 F CA -0.785 56.859 58.000 -0.593 0.000 1.067 117 F CB 0.831 39.050 39.000 -1.302 0.000 1.265 117 F HN -0.292 nan 8.300 nan 0.000 0.517 118 D N 0.283 120.702 120.400 0.031 0.000 2.431 118 D HA 0.259 4.900 4.640 0.001 0.000 0.227 118 D C 0.774 177.104 176.300 0.050 0.000 1.030 118 D CA 0.728 54.800 54.000 0.120 0.000 0.897 118 D CB 1.003 41.971 40.800 0.280 0.000 1.058 118 D HN 0.764 nan 8.370 nan 0.000 0.500 119 G N -0.013 108.697 108.800 -0.150 0.000 2.870 119 G HA2 0.589 4.550 3.960 0.001 0.000 0.299 119 G HA3 0.589 4.550 3.960 0.001 0.000 0.299 119 G C -1.729 172.658 174.900 -0.854 0.000 1.324 119 G CA -0.415 44.183 45.100 -0.837 0.000 0.808 119 G HN -0.049 nan 8.290 nan 0.000 0.535 120 I N 0.176 120.005 120.570 -1.234 0.000 2.569 120 I HA 0.467 4.638 4.170 0.001 0.000 0.290 120 I C -0.344 175.437 176.117 -0.561 0.000 1.088 120 I CA -0.378 60.432 61.300 -0.818 0.000 1.047 120 I CB 2.284 39.926 38.000 -0.596 0.000 1.237 120 I HN 0.480 nan 8.210 nan 0.000 0.421 121 M N 5.601 124.944 119.600 -0.428 0.000 2.036 121 M HA 0.585 5.066 4.480 0.001 0.000 0.337 121 M C 0.008 176.251 176.300 -0.095 0.000 1.012 121 M CA -0.460 54.690 55.300 -0.249 0.000 0.962 121 M CB 0.622 33.070 32.600 -0.252 0.000 1.423 121 M HN 0.754 nan 8.290 nan 0.000 0.405 122 G N 4.709 113.498 108.800 -0.019 0.000 2.361 122 G HA2 0.384 4.345 3.960 0.001 0.000 0.260 122 G HA3 0.384 4.345 3.960 0.001 0.000 0.260 122 G C 0.082 175.003 174.900 0.035 0.000 1.261 122 G CA -0.519 44.614 45.100 0.055 0.000 0.897 122 G HN 0.901 nan 8.290 nan 0.000 0.499 123 L N 1.925 123.171 121.223 0.038 0.000 2.769 123 L HA 0.302 4.643 4.340 0.001 0.000 0.240 123 L C 1.622 178.687 176.870 0.326 0.000 1.163 123 L CA -0.280 54.536 54.840 -0.039 0.000 0.962 123 L CB -0.062 41.665 42.059 -0.554 0.000 1.258 123 L HN 0.599 nan 8.230 nan 0.000 0.513 124 A N -0.976 122.015 122.820 0.285 0.000 2.275 124 A HA 0.406 4.727 4.320 0.001 0.000 0.282 124 A C -0.665 176.928 177.584 0.015 0.000 1.275 124 A CA -0.243 51.935 52.037 0.237 0.000 0.842 124 A CB 0.028 19.117 19.000 0.148 0.000 1.280 124 A HN 0.105 nan 8.150 nan 0.000 0.508 125 Y N -0.077 120.102 120.300 -0.203 0.000 2.480 125 Y HA 0.164 4.715 4.550 0.001 0.000 0.338 125 Y C -1.323 174.516 175.900 -0.101 0.000 1.220 125 Y CA -0.594 57.396 58.100 -0.184 0.000 1.430 125 Y CB 0.089 38.385 38.460 -0.273 0.000 1.311 125 Y HN 0.470 nan 8.280 nan 0.000 0.575 126 P HA -0.273 nan 4.420 nan 0.000 0.216 126 P C 1.102 178.413 177.300 0.018 0.000 1.153 126 P CA 2.531 65.650 63.100 0.032 0.000 0.858 126 P CB 0.073 31.792 31.700 0.032 0.000 0.789 127 A N -0.792 122.046 122.820 0.029 0.000 2.131 127 A HA -0.150 4.171 4.320 0.001 0.000 0.220 127 A C 1.973 179.528 177.584 -0.048 0.000 1.158 127 A CA 1.098 53.125 52.037 -0.018 0.000 0.665 127 A CB -1.376 17.600 19.000 -0.041 0.000 0.795 127 A HN 0.201 nan 8.150 nan 0.000 0.460 128 L N -0.875 120.315 121.223 -0.054 0.000 2.585 128 L HA 0.170 4.511 4.340 0.001 0.000 0.226 128 L C 0.867 177.707 176.870 -0.050 0.000 1.113 128 L CA 0.426 55.203 54.840 -0.105 0.000 0.876 128 L CB -0.322 41.616 42.059 -0.201 0.000 1.072 128 L HN 0.354 nan 8.230 nan 0.000 0.468 129 S N 0.327 116.017 115.700 -0.017 0.000 2.510 129 S HA 0.173 4.644 4.470 0.001 0.000 0.279 129 S C 0.190 174.803 174.600 0.021 0.000 1.284 129 S CA -0.461 57.747 58.200 0.013 0.000 1.059 129 S CB 0.578 63.776 63.200 -0.003 0.000 0.901 129 S HN 0.080 nan 8.310 nan 0.000 0.491 130 V N 6.192 126.152 119.914 0.077 0.000 2.673 130 V HA 0.050 4.171 4.120 0.001 0.000 0.303 130 V C 0.911 177.077 176.094 0.119 0.000 1.046 130 V CA 0.338 62.701 62.300 0.105 0.000 1.126 130 V CB 0.267 32.199 31.823 0.182 0.000 0.934 130 V HN 1.073 nan 8.190 nan 0.000 0.487 131 D N 2.561 123.013 120.400 0.087 0.000 3.018 131 D HA -0.229 4.412 4.640 0.001 0.000 0.224 131 D C 0.749 177.009 176.300 -0.067 0.000 1.185 131 D CA 1.290 55.322 54.000 0.055 0.000 0.858 131 D CB -0.738 40.193 40.800 0.218 0.000 1.112 131 D HN 1.041 nan 8.370 nan 0.000 0.415 132 E N -2.478 117.685 120.200 -0.062 0.000 2.586 132 E HA -0.239 4.112 4.350 0.001 0.000 0.259 132 E C 0.242 176.744 176.600 -0.164 0.000 1.107 132 E CA 0.732 57.080 56.400 -0.087 0.000 0.754 132 E CB -1.221 28.440 29.700 -0.064 0.000 1.335 132 E HN 0.600 nan 8.360 nan 0.000 0.411 133 A N 0.763 123.431 122.820 -0.253 0.000 2.477 133 A HA 0.308 4.628 4.320 0.001 0.000 0.246 133 A C 0.731 178.208 177.584 -0.179 0.000 1.078 133 A CA 0.346 52.149 52.037 -0.389 0.000 0.770 133 A CB 0.406 19.093 19.000 -0.520 0.000 1.011 133 A HN 0.162 nan 8.150 nan 0.000 0.494 134 T N 2.607 117.074 114.554 -0.144 0.000 2.934 134 T HA 0.334 4.684 4.350 0.001 0.000 0.306 134 T C 1.023 175.695 174.700 -0.046 0.000 1.042 134 T CA 0.847 62.910 62.100 -0.061 0.000 1.145 134 T CB 0.021 68.877 68.868 -0.021 0.000 0.982 134 T HN 0.943 nan 8.240 nan 0.000 0.544 135 T N -0.116 114.425 114.554 -0.021 0.000 2.902 135 T HA 0.587 4.937 4.350 0.001 0.000 0.280 135 T C 1.677 176.368 174.700 -0.015 0.000 0.992 135 T CA -0.569 61.525 62.100 -0.010 0.000 1.015 135 T CB 1.164 70.035 68.868 0.006 0.000 1.044 135 T HN 0.530 nan 8.240 nan 0.000 0.520 136 A N 1.756 124.561 122.820 -0.025 0.000 1.883 136 A HA -0.053 4.268 4.320 0.001 0.000 0.217 136 A C 2.424 179.981 177.584 -0.046 0.000 1.186 136 A CA 1.470 53.474 52.037 -0.055 0.000 0.624 136 A CB -0.893 18.061 19.000 -0.078 0.000 0.822 136 A HN 0.815 nan 8.150 nan 0.000 0.444 137 M N -0.724 118.872 119.600 -0.006 0.000 2.117 137 M HA -0.182 4.298 4.480 0.001 0.000 0.262 137 M C 2.289 178.614 176.300 0.041 0.000 1.065 137 M CA 1.570 56.898 55.300 0.046 0.000 1.114 137 M CB -1.386 31.288 32.600 0.124 0.000 1.361 137 M HN 0.553 nan 8.290 nan 0.000 0.408 138 Q N -0.625 119.191 119.800 0.026 0.000 2.096 138 Q HA -0.139 4.202 4.340 0.001 0.000 0.204 138 Q C 2.099 178.107 176.000 0.013 0.000 0.982 138 Q CA 1.630 57.446 55.803 0.022 0.000 0.850 138 Q CB -0.445 28.300 28.738 0.011 0.000 0.901 138 Q HN 0.676 nan 8.270 nan 0.000 0.422 139 G N 0.688 109.488 108.800 -0.000 0.000 2.459 139 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 139 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 139 G C 1.372 176.266 174.900 -0.009 0.000 1.183 139 G CA 0.978 46.075 45.100 -0.006 0.000 0.776 139 G HN 0.203 nan 8.290 nan 0.000 0.552 140 M N -0.124 119.463 119.600 -0.022 0.000 2.117 140 M HA -0.065 4.416 4.480 0.001 0.000 0.262 140 M C 2.705 179.015 176.300 0.016 0.000 1.065 140 M CA 0.966 56.254 55.300 -0.019 0.000 1.114 140 M CB -0.380 32.193 32.600 -0.045 0.000 1.361 140 M HN 0.118 nan 8.290 nan 0.000 0.408 141 V N 0.343 120.278 119.914 0.035 0.000 2.358 141 V HA -0.258 3.863 4.120 0.001 0.000 0.246 141 V C 2.178 178.290 176.094 0.030 0.000 1.047 141 V CA 1.757 64.084 62.300 0.045 0.000 1.035 141 V CB -0.716 31.142 31.823 0.059 0.000 0.658 141 V HN 0.531 nan 8.190 nan 0.000 0.452 142 Q N -0.752 119.062 119.800 0.022 0.000 2.297 142 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 142 Q C 2.002 178.009 176.000 0.012 0.000 0.962 142 Q CA 0.786 56.598 55.803 0.016 0.000 0.879 142 Q CB -0.056 28.690 28.738 0.013 0.000 0.947 142 Q HN 0.546 nan 8.270 nan 0.000 0.462 143 E N -0.273 119.933 120.200 0.011 0.000 2.482 143 E HA -0.007 4.343 4.350 0.001 0.000 0.196 143 E C 0.919 177.527 176.600 0.012 0.000 1.047 143 E CA 0.651 57.056 56.400 0.008 0.000 0.869 143 E CB 0.305 30.007 29.700 0.003 0.000 0.836 143 E HN 0.487 nan 8.360 nan 0.000 0.520 144 G N 0.892 109.703 108.800 0.017 0.000 2.198 144 G HA2 -0.330 3.630 3.960 0.001 0.000 0.257 144 G HA3 -0.330 3.630 3.960 0.001 0.000 0.257 144 G C 0.999 175.913 174.900 0.023 0.000 1.042 144 G CA 0.641 45.754 45.100 0.021 0.000 0.791 144 G HN 0.434 nan 8.290 nan 0.000 0.502 145 A N -0.994 121.841 122.820 0.024 0.000 1.975 145 A HA 0.592 4.913 4.320 0.001 0.000 0.215 145 A C 1.265 178.875 177.584 0.043 0.000 1.170 145 A CA 0.926 52.978 52.037 0.025 0.000 0.656 145 A CB 0.131 19.138 19.000 0.011 0.000 0.821 145 A HN 0.757 nan 8.150 nan 0.000 0.449 146 L N 0.069 121.325 121.223 0.056 0.000 2.282 146 L HA 0.250 4.591 4.340 0.001 0.000 0.288 146 L C 1.317 178.229 176.870 0.070 0.000 1.033 146 L CA -0.617 54.272 54.840 0.080 0.000 0.807 146 L CB 1.403 43.530 42.059 0.114 0.000 1.209 146 L HN 0.134 nan 8.230 nan 0.000 0.423 147 T N 0.529 115.125 114.554 0.070 0.000 2.699 147 T HA -0.120 4.231 4.350 0.001 0.000 0.268 147 T C 0.663 175.396 174.700 0.055 0.000 1.036 147 T CA 1.363 63.497 62.100 0.057 0.000 1.147 147 T CB -0.008 68.894 68.868 0.057 0.000 0.862 147 T HN 0.628 nan 8.240 nan 0.000 0.446 148 S N 0.606 116.348 115.700 0.069 0.000 2.569 148 S HA 0.419 4.890 4.470 0.001 0.000 0.280 148 S C -2.813 171.838 174.600 0.086 0.000 1.111 148 S CA -1.285 56.952 58.200 0.061 0.000 0.887 148 S CB 2.351 65.580 63.200 0.049 0.000 1.095 148 S HN 0.074 nan 8.310 nan 0.000 0.476 149 P HA 0.304 nan 4.420 nan 0.000 0.230 149 P C -1.049 176.333 177.300 0.135 0.000 1.791 149 P CA 0.030 63.200 63.100 0.116 0.000 1.020 149 P CB -0.298 31.457 31.700 0.092 0.000 1.977 150 V N 3.847 123.850 119.914 0.148 0.000 2.932 150 V HA 0.555 4.676 4.120 0.001 0.000 0.307 150 V C -0.294 175.888 176.094 0.148 0.000 1.147 150 V CA -0.706 61.649 62.300 0.091 0.000 0.951 150 V CB 2.167 34.013 31.823 0.039 0.000 1.031 150 V HN 0.312 nan 8.190 nan 0.000 0.426 151 F N 1.297 121.226 119.950 -0.036 0.000 2.620 151 F HA 0.989 5.516 4.527 0.001 0.000 0.320 151 F C -0.230 175.454 175.800 -0.193 0.000 1.069 151 F CA -0.792 57.095 58.000 -0.188 0.000 0.953 151 F CB 2.100 40.908 39.000 -0.321 0.000 1.322 151 F HN 0.429 nan 8.300 nan 0.000 0.479 152 S N 0.454 116.062 115.700 -0.152 0.000 2.588 152 S HA 0.843 5.314 4.470 0.001 0.000 0.275 152 S C -1.574 172.912 174.600 -0.191 0.000 1.130 152 S CA -0.871 57.162 58.200 -0.278 0.000 0.855 152 S CB 1.686 64.627 63.200 -0.432 0.000 1.116 152 S HN 0.723 nan 8.310 nan 0.000 0.472 153 V N 2.046 121.832 119.914 -0.214 0.000 2.656 153 V HA 0.629 4.750 4.120 0.001 0.000 0.307 153 V C -1.659 174.463 176.094 0.047 0.000 1.051 153 V CA -0.651 61.616 62.300 -0.056 0.000 0.893 153 V CB 1.623 33.461 31.823 0.025 0.000 0.999 153 V HN 0.939 nan 8.190 nan 0.000 0.426 154 Y N 5.104 125.432 120.300 0.045 0.000 2.354 154 Y HA 0.763 5.313 4.550 0.001 0.000 0.330 154 Y C -1.421 174.473 175.900 -0.010 0.000 1.011 154 Y CA -0.849 57.342 58.100 0.151 0.000 1.099 154 Y CB 1.533 40.152 38.460 0.264 0.000 1.179 154 Y HN 0.554 nan 8.280 nan 0.000 0.442 155 L N 5.877 126.693 121.223 -0.677 0.000 2.365 155 L HA 0.672 5.013 4.340 0.001 0.000 0.273 155 L C -0.483 175.908 176.870 -0.799 0.000 1.000 155 L CA -1.027 53.368 54.840 -0.743 0.000 0.819 155 L CB 2.248 43.837 42.059 -0.784 0.000 1.284 155 L HN 0.739 nan 8.230 nan 0.000 0.418 156 S N 0.876 116.311 115.700 -0.443 0.000 2.509 156 S HA 0.965 5.436 4.470 0.001 0.000 0.297 156 S C -0.310 174.283 174.600 -0.012 0.000 1.118 156 S CA -0.149 57.916 58.200 -0.226 0.000 1.074 156 S CB 1.741 64.918 63.200 -0.037 0.000 1.038 156 S HN 0.887 nan 8.310 nan 0.000 0.498 164 G N -0.740 108.193 108.800 0.223 0.000 2.398 164 G HA2 0.688 4.648 3.960 0.001 0.000 0.251 164 G HA3 0.688 4.648 3.960 0.001 0.000 0.251 164 G C -1.321 173.737 174.900 0.262 0.000 1.277 164 G CA 1.081 46.318 45.100 0.228 0.000 0.927 164 G HN 2.201 nan 8.290 nan 0.000 0.477 165 A N -1.739 121.233 122.820 0.253 0.000 2.605 165 A HA 0.768 5.088 4.320 0.001 0.000 0.294 165 A C -1.581 176.033 177.584 0.050 0.000 1.062 165 A CA -0.121 52.007 52.037 0.152 0.000 0.682 165 A CB 1.563 20.656 19.000 0.155 0.000 1.278 165 A HN 1.789 nan 8.150 nan 0.000 0.410 166 V N 1.327 121.170 119.914 -0.119 0.000 2.448 166 V HA 0.542 4.662 4.120 0.001 0.000 0.295 166 V C -0.488 175.383 176.094 -0.372 0.000 1.025 166 V CA -0.568 61.511 62.300 -0.369 0.000 0.859 166 V CB 1.571 32.899 31.823 -0.825 0.000 0.988 166 V HN 0.731 nan 8.190 nan 0.000 0.431 167 V N 5.562 125.288 119.914 -0.315 0.000 2.347 167 V HA 0.486 4.607 4.120 0.001 0.000 0.280 167 V C -0.588 175.357 176.094 -0.249 0.000 1.021 167 V CA -0.425 61.782 62.300 -0.154 0.000 0.847 167 V CB 1.167 33.008 31.823 0.029 0.000 0.990 167 V HN 0.646 nan 8.190 nan 0.000 0.444 168 F N 3.074 123.045 119.950 0.036 0.000 2.415 168 F HA 0.695 5.222 4.527 0.001 0.000 0.348 168 F C 1.221 177.064 175.800 0.072 0.000 1.119 168 F CA 0.524 58.561 58.000 0.061 0.000 1.069 168 F CB 1.672 40.677 39.000 0.009 0.000 1.124 168 F HN 0.718 nan 8.300 nan 0.000 0.472 169 G N 1.359 110.311 108.800 0.254 0.000 2.218 169 G HA2 0.140 4.101 3.960 0.001 0.000 0.216 169 G HA3 0.140 4.101 3.960 0.001 0.000 0.216 169 G C 0.252 175.226 174.900 0.123 0.000 0.994 169 G CA -0.186 45.016 45.100 0.171 0.000 0.637 169 G HN 1.446 nan 8.290 nan 0.000 0.505 170 G N -1.781 107.086 108.800 0.112 0.000 2.498 170 G HA2 0.666 4.627 3.960 0.001 0.000 0.181 170 G HA3 0.666 4.627 3.960 0.001 0.000 0.181 170 G C -0.581 174.389 174.900 0.116 0.000 1.169 170 G CA 0.874 46.036 45.100 0.102 0.000 0.992 170 G HN 1.808 nan 8.290 nan 0.000 0.490 171 V N -2.256 117.755 119.914 0.161 0.000 3.046 171 V HA 0.865 4.986 4.120 0.001 0.000 0.316 171 V C -1.498 174.728 176.094 0.220 0.000 1.104 171 V CA -0.748 61.712 62.300 0.266 0.000 1.006 171 V CB 2.243 34.268 31.823 0.338 0.000 1.058 171 V HN 0.718 nan 8.190 nan 0.000 0.440 172 D N 1.436 121.975 120.400 0.232 0.000 2.454 172 D HA 0.285 4.926 4.640 0.001 0.000 0.247 172 D C 1.222 177.471 176.300 -0.085 0.000 1.129 172 D CA 0.406 54.435 54.000 0.048 0.000 0.877 172 D CB 1.907 42.711 40.800 0.006 0.000 1.082 172 D HN 0.898 nan 8.370 nan 0.000 0.537 173 S N 1.664 117.285 115.700 -0.132 0.000 2.462 173 S HA -0.217 4.254 4.470 0.001 0.000 0.243 173 S C 1.639 175.864 174.600 -0.625 0.000 1.003 173 S CA 1.418 59.310 58.200 -0.514 0.000 0.970 173 S CB -0.250 62.747 63.200 -0.338 0.000 0.762 173 S HN 0.361 nan 8.310 nan 0.000 0.510 174 S N 0.697 116.161 115.700 -0.394 0.000 2.593 174 S HA 0.282 4.752 4.470 0.001 0.000 0.217 174 S C 1.334 175.678 174.600 -0.427 0.000 0.966 174 S CA -0.136 57.848 58.200 -0.359 0.000 0.914 174 S CB -0.536 62.519 63.200 -0.242 0.000 0.776 174 S HN 0.593 nan 8.310 nan 0.000 0.523 175 L N 0.364 121.266 121.223 -0.535 0.000 2.607 175 L HA 0.388 4.729 4.340 0.001 0.000 0.228 175 L C 0.170 176.785 176.870 -0.426 0.000 1.123 175 L CA -0.389 54.037 54.840 -0.690 0.000 0.890 175 L CB -0.224 41.347 42.059 -0.814 0.000 1.103 175 L HN 0.554 nan 8.230 nan 0.000 0.468 176 Y N -3.563 116.441 120.300 -0.492 0.000 2.615 176 Y HA 0.726 5.277 4.550 0.001 0.000 0.341 176 Y C -0.616 175.188 175.900 -0.160 0.000 1.089 176 Y CA -1.261 56.674 58.100 -0.276 0.000 1.049 176 Y CB 1.156 39.434 38.460 -0.304 0.000 1.296 176 Y HN -0.333 nan 8.280 nan 0.000 0.470 177 T N 1.569 116.172 114.554 0.082 0.000 2.908 177 T HA 0.671 5.022 4.350 0.001 0.000 0.290 177 T C 0.179 174.969 174.700 0.149 0.000 1.034 177 T CA 0.338 62.445 62.100 0.011 0.000 1.010 177 T CB 1.143 70.019 68.868 0.014 0.000 1.068 177 T HN 1.612 nan 8.240 nan 0.000 0.481 178 G N 2.148 110.996 108.800 0.080 0.000 2.598 178 G HA2 -0.173 3.788 3.960 0.001 0.000 0.244 178 G HA3 -0.173 3.788 3.960 0.001 0.000 0.244 178 G C -0.527 174.455 174.900 0.137 0.000 1.302 178 G CA -0.368 44.799 45.100 0.112 0.000 0.903 178 G HN 0.784 nan 8.290 nan 0.000 0.575 179 Q N -0.999 118.809 119.800 0.013 0.000 2.185 179 Q HA 0.687 5.028 4.340 0.001 0.000 0.225 179 Q C 0.162 175.949 176.000 -0.355 0.000 0.983 179 Q CA -0.642 55.057 55.803 -0.173 0.000 0.950 179 Q CB 1.413 29.890 28.738 -0.434 0.000 1.176 179 Q HN 0.519 nan 8.270 nan 0.000 0.510 180 I N 1.223 121.506 120.570 -0.479 0.000 2.359 180 I HA 0.243 4.414 4.170 0.001 0.000 0.294 180 I C -1.174 174.451 176.117 -0.821 0.000 0.987 180 I CA -0.604 60.316 61.300 -0.634 0.000 1.225 180 I CB 0.637 38.184 38.000 -0.756 0.000 1.366 180 I HN 0.444 nan 8.210 nan 0.000 0.466 181 Y N 4.276 124.375 120.300 -0.335 0.000 2.328 181 Y HA 0.344 4.895 4.550 0.001 0.000 0.337 181 Y C -0.674 175.042 175.900 -0.307 0.000 0.966 181 Y CA -0.611 57.405 58.100 -0.141 0.000 1.136 181 Y CB 1.039 39.622 38.460 0.205 0.000 1.170 181 Y HN 0.458 nan 8.280 nan 0.000 0.470 182 W N 2.340 123.715 121.300 0.126 0.000 2.438 182 W HA 0.755 5.416 4.660 0.002 0.000 0.324 182 W C -0.446 176.096 176.519 0.038 0.000 1.119 182 W CA -0.747 56.599 57.345 0.003 0.000 1.221 182 W CB 1.424 30.869 29.460 -0.024 0.000 1.253 182 W HN 0.563 nan 8.180 nan 0.000 0.555 183 A N 4.276 127.240 122.820 0.240 0.000 2.393 183 A HA 0.715 5.036 4.320 0.001 0.000 0.306 183 A C -2.671 174.999 177.584 0.144 0.000 1.050 183 A CA -1.821 50.311 52.037 0.158 0.000 0.724 183 A CB 1.340 20.395 19.000 0.092 0.000 1.248 183 A HN 0.371 nan 8.150 nan 0.000 0.424 184 P HA 0.249 nan 4.420 nan 0.000 0.280 184 P C -0.160 177.202 177.300 0.103 0.000 1.244 184 P CA -0.016 63.146 63.100 0.103 0.000 0.784 184 P CB 1.141 32.885 31.700 0.073 0.000 0.913 185 V N 3.770 123.759 119.914 0.126 0.000 2.599 185 V HA -0.038 4.083 4.120 0.001 0.000 0.300 185 V C 2.138 178.253 176.094 0.035 0.000 1.034 185 V CA 1.159 63.525 62.300 0.111 0.000 1.115 185 V CB 0.230 32.124 31.823 0.119 0.000 0.934 185 V HN 0.773 nan 8.190 nan 0.000 0.485 186 T N 1.367 115.940 114.554 0.031 0.000 3.009 186 T HA 0.023 4.374 4.350 0.001 0.000 0.258 186 T C 0.667 175.352 174.700 -0.026 0.000 1.063 186 T CA 0.389 62.497 62.100 0.014 0.000 1.139 186 T CB 0.169 69.059 68.868 0.036 0.000 0.890 186 T HN 0.575 nan 8.240 nan 0.000 0.471 187 Q N 1.020 120.788 119.800 -0.053 0.000 2.444 187 Q HA 0.228 4.569 4.340 0.001 0.000 0.251 187 Q C -1.604 174.247 176.000 -0.249 0.000 0.939 187 Q CA -0.245 55.496 55.803 -0.103 0.000 0.740 187 Q CB 1.353 30.074 28.738 -0.029 0.000 1.308 187 Q HN 0.464 nan 8.270 nan 0.000 0.461 188 E N 4.830 124.754 120.200 -0.460 0.000 1.939 188 E HA 0.044 4.395 4.350 0.001 0.000 0.259 188 E C -0.066 175.991 176.600 -0.905 0.000 1.259 188 E CA 0.285 56.005 56.400 -1.134 0.000 0.971 188 E CB 0.650 29.620 29.700 -1.217 0.000 1.055 188 E HN 0.559 nan 8.360 nan 0.000 0.420 189 L N 1.899 122.765 121.223 -0.595 0.000 2.455 189 L HA 0.192 4.532 4.340 0.001 0.000 0.138 189 L C -0.388 176.392 176.870 -0.150 0.000 1.398 189 L CA -0.099 54.587 54.840 -0.256 0.000 0.998 189 L CB 0.308 42.314 42.059 -0.090 0.000 1.985 189 L HN 0.358 nan 8.230 nan 0.000 0.493 190 Y N -1.199 119.085 120.300 -0.026 0.000 2.408 190 Y HA 0.121 4.672 4.550 0.001 0.000 0.324 190 Y C -0.647 175.290 175.900 0.062 0.000 1.302 190 Y CA 0.013 58.167 58.100 0.091 0.000 1.384 190 Y CB 0.419 38.962 38.460 0.139 0.000 1.367 190 Y HN 0.087 nan 8.280 nan 0.000 0.525 191 W N 2.374 123.961 121.300 0.478 0.000 1.864 191 W HA 0.295 4.956 4.660 0.002 0.000 0.425 191 W C -0.219 176.454 176.519 0.256 0.000 0.791 191 W CA -0.122 57.464 57.345 0.401 0.000 1.650 191 W CB -0.024 29.709 29.460 0.456 0.000 1.791 191 W HN 0.219 nan 8.180 nan 0.000 0.266 192 Q N 4.102 124.089 119.800 0.312 0.000 2.271 192 Q HA 0.586 4.926 4.340 0.001 0.000 0.258 192 Q C -0.237 175.850 176.000 0.144 0.000 0.936 192 Q CA -0.525 55.393 55.803 0.192 0.000 0.909 192 Q CB 1.072 29.889 28.738 0.132 0.000 1.253 192 Q HN 0.578 nan 8.270 nan 0.000 0.440 193 I N -0.604 120.032 120.570 0.110 0.000 3.145 193 I HA 0.832 5.003 4.170 0.001 0.000 0.313 193 I C -0.093 176.063 176.117 0.066 0.000 1.122 193 I CA -1.414 59.935 61.300 0.083 0.000 0.987 193 I CB 1.951 39.990 38.000 0.066 0.000 1.236 193 I HN 0.581 nan 8.210 nan 0.000 0.453 194 G N 2.340 111.181 108.800 0.067 0.000 2.367 194 G HA2 0.674 4.635 3.960 0.001 0.000 0.314 194 G HA3 0.674 4.635 3.960 0.001 0.000 0.314 194 G C -0.870 174.071 174.900 0.068 0.000 1.130 194 G CA -0.671 44.472 45.100 0.073 0.000 0.864 194 G HN 0.549 nan 8.290 nan 0.000 0.486 195 I N 1.577 122.194 120.570 0.078 0.000 2.339 195 I HA 0.198 4.369 4.170 0.001 0.000 0.290 195 I C 0.925 177.102 176.117 0.099 0.000 0.994 195 I CA -0.363 60.985 61.300 0.081 0.000 1.191 195 I CB 2.277 40.313 38.000 0.059 0.000 1.343 195 I HN 0.687 nan 8.210 nan 0.000 0.458 196 E N 3.574 123.829 120.200 0.091 0.000 2.072 196 E HA 0.003 4.353 4.350 0.001 0.000 0.190 196 E C 0.176 176.819 176.600 0.072 0.000 0.982 196 E CA 0.907 57.353 56.400 0.077 0.000 0.803 196 E CB 0.407 30.144 29.700 0.062 0.000 0.755 196 E HN 0.473 nan 8.360 nan 0.000 0.453 197 E N -1.042 119.193 120.200 0.058 0.000 2.388 197 E HA 0.179 4.529 4.350 0.001 0.000 0.280 197 E C -1.858 174.736 176.600 -0.010 0.000 1.019 197 E CA -0.572 55.849 56.400 0.035 0.000 0.806 197 E CB 1.587 31.276 29.700 -0.018 0.000 1.246 197 E HN -0.074 nan 8.360 nan 0.000 0.443 198 F N 2.779 122.591 119.950 -0.231 0.000 2.444 198 F HA 0.504 5.032 4.527 0.001 0.000 0.342 198 F C -1.406 174.125 175.800 -0.448 0.000 1.121 198 F CA -0.671 57.058 58.000 -0.451 0.000 0.997 198 F CB 0.487 39.256 39.000 -0.384 0.000 1.130 198 F HN 0.213 nan 8.300 nan 0.000 0.454 199 L N 6.868 127.452 121.223 -1.066 0.000 2.346 199 L HA 0.547 4.888 4.340 0.001 0.000 0.274 199 L C -0.664 175.574 176.870 -1.053 0.000 1.007 199 L CA -0.737 53.593 54.840 -0.851 0.000 0.818 199 L CB 1.872 43.633 42.059 -0.496 0.000 1.284 199 L HN 0.497 nan 8.230 nan 0.000 0.424 200 I N 2.233 122.352 120.570 -0.752 0.000 2.411 200 I HA 0.416 4.587 4.170 0.001 0.000 0.284 200 I C 0.697 176.622 176.117 -0.319 0.000 1.012 200 I CA -0.501 60.468 61.300 -0.552 0.000 1.119 200 I CB 1.511 39.225 38.000 -0.477 0.000 1.261 200 I HN 0.775 nan 8.210 nan 0.000 0.448 201 G N 4.249 112.910 108.800 -0.231 0.000 2.246 201 G HA2 -0.144 3.817 3.960 0.001 0.000 0.273 201 G HA3 -0.144 3.817 3.960 0.001 0.000 0.273 201 G C 0.987 175.794 174.900 -0.157 0.000 1.055 201 G CA 0.468 45.480 45.100 -0.146 0.000 0.851 201 G HN 1.397 nan 8.290 nan 0.000 0.500 202 G N -1.487 107.197 108.800 -0.194 0.000 2.284 202 G HA2 -0.199 3.762 3.960 0.001 0.000 0.261 202 G HA3 -0.199 3.762 3.960 0.001 0.000 0.261 202 G C 0.531 175.321 174.900 -0.184 0.000 0.997 202 G CA 1.444 46.441 45.100 -0.173 0.000 0.621 202 G HN 2.061 nan 8.290 nan 0.000 0.534 203 Q N 0.277 119.953 119.800 -0.206 0.000 2.278 203 Q HA 0.783 5.124 4.340 0.001 0.000 0.257 203 Q C 0.210 176.050 176.000 -0.267 0.000 0.928 203 Q CA -0.304 55.382 55.803 -0.196 0.000 0.932 203 Q CB 1.785 30.426 28.738 -0.162 0.000 1.221 203 Q HN 1.079 nan 8.270 nan 0.000 0.434 204 A N 2.514 125.199 122.820 -0.224 0.000 2.540 204 A HA 0.117 4.437 4.320 0.001 0.000 0.239 204 A C 1.107 178.518 177.584 -0.289 0.000 1.061 204 A CA 0.182 52.071 52.037 -0.247 0.000 0.758 204 A CB 0.203 19.111 19.000 -0.153 0.000 0.991 204 A HN 0.999 nan 8.150 nan 0.000 0.502 205 S N 2.276 117.722 115.700 -0.422 0.000 2.446 205 S HA 0.310 4.781 4.470 0.001 0.000 0.225 205 S C 1.537 175.956 174.600 -0.303 0.000 1.016 205 S CA 1.048 58.886 58.200 -0.603 0.000 0.943 205 S CB -0.262 62.107 63.200 -1.385 0.000 0.786 205 S HN 2.571 nan 8.310 nan 0.000 0.508 206 G N 0.030 108.758 108.800 -0.119 0.000 2.176 206 G HA2 -0.227 3.734 3.960 0.001 0.000 0.253 206 G HA3 -0.227 3.734 3.960 0.001 0.000 0.253 206 G C 0.487 175.517 174.900 0.217 0.000 0.979 206 G CA 0.287 45.422 45.100 0.058 0.000 0.641 206 G HN 0.463 nan 8.290 nan 0.000 0.530 207 W N -0.092 121.143 121.300 -0.109 0.000 2.465 207 W HA 0.306 4.967 4.660 0.001 0.000 0.268 207 W C 1.678 178.250 176.519 0.089 0.000 1.242 207 W CA 0.533 57.718 57.345 -0.266 0.000 1.248 207 W CB -0.924 28.120 29.460 -0.694 0.000 1.118 207 W HN 0.405 nan 8.180 nan 0.000 0.587 208 c N 0.481 119.280 118.600 0.332 0.000 2.660 208 c HA 0.182 4.753 4.570 0.001 0.000 0.265 208 c C 2.118 176.316 174.090 0.179 0.000 1.573 208 c CA -0.049 56.448 56.329 0.281 0.000 1.751 208 c CB -1.553 41.120 42.510 0.271 0.000 3.033 208 c HN 0.239 nan 8.230 nan 0.000 0.511 209 S N 1.176 116.977 115.700 0.167 0.000 2.370 209 S HA -0.176 4.295 4.470 0.001 0.000 0.226 209 S C 1.024 175.685 174.600 0.102 0.000 1.033 209 S CA 1.510 59.779 58.200 0.115 0.000 1.011 209 S CB -0.150 63.118 63.200 0.113 0.000 0.852 209 S HN 0.629 nan 8.310 nan 0.000 0.457 210 E N 1.283 121.554 120.200 0.117 0.000 2.451 210 E HA 0.501 4.852 4.350 0.001 0.000 0.194 210 E C 0.729 177.394 176.600 0.107 0.000 1.027 210 E CA 0.379 56.837 56.400 0.097 0.000 0.914 210 E CB 0.271 30.023 29.700 0.088 0.000 1.054 210 E HN 0.661 nan 8.360 nan 0.000 0.461 211 G N -0.649 108.227 108.800 0.127 0.000 2.746 211 G HA2 -0.192 3.768 3.960 0.001 0.000 0.685 211 G HA3 -0.192 3.768 3.960 0.001 0.000 0.685 211 G C -0.136 174.874 174.900 0.183 0.000 1.350 211 G CA -0.594 44.588 45.100 0.136 0.000 0.837 211 G HN 0.266 nan 8.290 nan 0.000 0.564 212 c N 0.565 119.283 118.600 0.197 0.000 3.044 212 c HA 0.914 5.485 4.570 0.001 0.000 0.315 212 c C -0.439 173.773 174.090 0.202 0.000 1.320 212 c CA -0.858 55.631 56.329 0.266 0.000 1.582 212 c CB 2.150 44.915 42.510 0.425 0.000 2.039 212 c HN 0.904 nan 8.230 nan 0.000 0.466 213 Q N 0.602 120.542 119.800 0.233 0.000 2.375 213 Q HA 0.758 5.098 4.340 0.001 0.000 0.271 213 Q C -0.885 175.223 176.000 0.180 0.000 1.074 213 Q CA -0.173 55.724 55.803 0.157 0.000 0.808 213 Q CB 2.188 30.994 28.738 0.112 0.000 1.327 213 Q HN 0.911 nan 8.270 nan 0.000 0.441 214 A N 2.662 125.538 122.820 0.093 0.000 2.422 214 A HA 0.767 5.088 4.320 0.001 0.000 0.302 214 A C -0.939 176.672 177.584 0.045 0.000 1.041 214 A CA -0.604 51.464 52.037 0.051 0.000 0.708 214 A CB 1.036 19.965 19.000 -0.119 0.000 1.257 214 A HN 0.673 nan 8.150 nan 0.000 0.414 215 I N 2.294 122.891 120.570 0.045 0.000 2.339 215 I HA 0.271 4.442 4.170 0.001 0.000 0.290 215 I C -0.484 175.709 176.117 0.127 0.000 0.994 215 I CA -0.791 60.565 61.300 0.093 0.000 1.191 215 I CB 1.922 39.907 38.000 -0.026 0.000 1.343 215 I HN 0.346 nan 8.210 nan 0.000 0.458 216 V N 5.215 125.271 119.914 0.238 0.000 2.370 216 V HA 0.115 4.236 4.120 0.001 0.000 0.257 216 V C -0.301 176.003 176.094 0.350 0.000 1.064 216 V CA -0.025 62.434 62.300 0.264 0.000 0.975 216 V CB 0.500 32.520 31.823 0.328 0.000 1.067 216 V HN 0.637 nan 8.190 nan 0.000 0.485 217 D N 3.208 123.764 120.400 0.260 0.000 2.469 217 D HA 0.259 4.900 4.640 0.001 0.000 0.251 217 D C 1.274 177.719 176.300 0.242 0.000 1.173 217 D CA -0.154 54.010 54.000 0.273 0.000 0.882 217 D CB 1.809 42.752 40.800 0.237 0.000 1.129 217 D HN 0.540 nan 8.370 nan 0.000 0.549 218 T N 0.052 114.748 114.554 0.238 0.000 3.051 218 T HA 0.014 4.365 4.350 0.001 0.000 0.269 218 T C 1.842 176.687 174.700 0.241 0.000 1.127 218 T CA 0.605 62.828 62.100 0.205 0.000 1.107 218 T CB -0.039 68.926 68.868 0.160 0.000 0.898 218 T HN 0.352 nan 8.240 nan 0.000 0.517 219 G N 0.533 109.505 108.800 0.285 0.000 2.572 219 G HA2 0.128 4.089 3.960 0.001 0.000 0.216 219 G HA3 0.128 4.089 3.960 0.001 0.000 0.216 219 G C 0.622 175.705 174.900 0.306 0.000 1.133 219 G CA 0.605 45.930 45.100 0.376 0.000 0.791 219 G HN 0.618 nan 8.290 nan 0.000 0.538 220 T N -1.561 113.134 114.554 0.235 0.000 2.885 220 T HA 0.482 4.832 4.350 0.001 0.000 0.285 220 T C 1.246 176.068 174.700 0.204 0.000 1.019 220 T CA 0.252 62.471 62.100 0.197 0.000 1.010 220 T CB 1.810 70.770 68.868 0.155 0.000 1.022 220 T HN -0.038 nan 8.240 nan 0.000 0.466 221 S N 3.337 119.155 115.700 0.197 0.000 2.387 221 S HA 0.304 4.775 4.470 0.001 0.000 0.221 221 S C 0.813 175.530 174.600 0.195 0.000 1.041 221 S CA 0.040 58.361 58.200 0.201 0.000 0.959 221 S CB -0.394 62.920 63.200 0.190 0.000 0.843 221 S HN 0.632 nan 8.310 nan 0.000 0.488 222 L N 1.649 122.985 121.223 0.187 0.000 2.468 222 L HA 0.437 4.778 4.340 0.001 0.000 0.254 222 L C 0.254 177.255 176.870 0.218 0.000 1.171 222 L CA -0.625 54.338 54.840 0.205 0.000 0.809 222 L CB 0.423 42.602 42.059 0.200 0.000 1.155 222 L HN 0.245 nan 8.230 nan 0.000 0.473 223 L N 0.937 122.313 121.223 0.255 0.000 2.313 223 L HA 0.188 4.529 4.340 0.001 0.000 0.282 223 L C -0.469 176.559 176.870 0.263 0.000 1.092 223 L CA -0.023 54.988 54.840 0.284 0.000 0.831 223 L CB 0.963 43.236 42.059 0.356 0.000 1.159 223 L HN 0.626 nan 8.230 nan 0.000 0.442 224 T N 4.473 119.167 114.554 0.233 0.000 2.738 224 T HA 0.358 4.709 4.350 0.001 0.000 0.298 224 T C -0.087 174.685 174.700 0.119 0.000 0.962 224 T CA -0.363 61.833 62.100 0.161 0.000 0.972 224 T CB 1.241 70.178 68.868 0.116 0.000 0.928 224 T HN 0.271 nan 8.240 nan 0.000 0.474 225 V N 6.400 126.293 119.914 -0.034 0.000 2.483 225 V HA 0.347 4.467 4.120 0.001 0.000 0.295 225 V C -2.244 173.522 176.094 -0.547 0.000 1.035 225 V CA -2.673 59.379 62.300 -0.413 0.000 0.896 225 V CB 1.434 33.079 31.823 -0.297 0.000 0.986 225 V HN 0.615 nan 8.190 nan 0.000 0.447 226 P HA -0.026 nan 4.420 nan 0.000 0.260 226 P C 0.602 177.495 177.300 -0.677 0.000 1.185 226 P CA 0.332 63.002 63.100 -0.717 0.000 0.763 226 P CB 0.453 31.647 31.700 -0.843 0.000 0.776 227 Q N 5.527 124.978 119.800 -0.580 0.000 2.217 227 Q HA -0.306 4.035 4.340 0.001 0.000 0.209 227 Q C 1.577 177.237 176.000 -0.567 0.000 0.988 227 Q CA 2.012 57.474 55.803 -0.569 0.000 0.878 227 Q CB -0.721 27.583 28.738 -0.724 0.000 0.909 227 Q HN 0.494 nan 8.270 nan 0.000 0.424 228 Q N -1.242 118.129 119.800 -0.716 0.000 2.482 228 Q HA -0.128 4.212 4.340 0.001 0.000 0.209 228 Q C 0.110 175.653 176.000 -0.761 0.000 0.961 228 Q CA 0.922 56.293 55.803 -0.719 0.000 0.945 228 Q CB -0.014 28.253 28.738 -0.786 0.000 1.012 228 Q HN 0.623 nan 8.270 nan 0.000 0.515 229 Y N -0.750 119.122 120.300 -0.715 0.000 2.557 229 Y HA 0.301 4.851 4.550 0.001 0.000 0.247 229 Y C 1.763 177.286 175.900 -0.629 0.000 1.164 229 Y CA -0.687 56.798 58.100 -1.026 0.000 1.218 229 Y CB 0.302 37.597 38.460 -1.940 0.000 1.210 229 Y HN -0.038 nan 8.280 nan 0.000 0.529 230 M N 0.013 119.419 119.600 -0.323 0.000 2.077 230 M HA -0.171 4.310 4.480 0.001 0.000 0.261 230 M C 2.391 178.585 176.300 -0.177 0.000 1.070 230 M CA 1.947 57.096 55.300 -0.252 0.000 1.125 230 M CB -1.124 31.303 32.600 -0.288 0.000 1.339 230 M HN 0.369 nan 8.290 nan 0.000 0.409 231 S N 0.743 116.355 115.700 -0.146 0.000 2.374 231 S HA -0.138 4.333 4.470 0.001 0.000 0.227 231 S C 2.100 176.701 174.600 0.002 0.000 1.037 231 S CA 1.501 59.654 58.200 -0.079 0.000 1.024 231 S CB -0.887 62.275 63.200 -0.063 0.000 0.861 231 S HN 0.458 nan 8.310 nan 0.000 0.456 232 A N 1.620 124.483 122.820 0.071 0.000 1.898 232 A HA 0.148 4.469 4.320 0.001 0.000 0.216 232 A C 2.236 179.975 177.584 0.258 0.000 1.181 232 A CA 1.419 53.588 52.037 0.220 0.000 0.620 232 A CB -0.852 18.421 19.000 0.456 0.000 0.819 232 A HN 0.465 nan 8.150 nan 0.000 0.442 233 L N -0.197 121.207 121.223 0.301 0.000 2.093 233 L HA -0.063 4.278 4.340 0.001 0.000 0.208 233 L C 2.267 179.191 176.870 0.090 0.000 1.085 233 L CA 1.403 56.404 54.840 0.268 0.000 0.755 233 L CB -0.336 41.886 42.059 0.271 0.000 0.904 233 L HN 0.403 nan 8.230 nan 0.000 0.435 234 L N -1.199 120.020 121.223 -0.007 0.000 2.093 234 L HA -0.212 4.128 4.340 0.001 0.000 0.208 234 L C 2.543 179.428 176.870 0.024 0.000 1.085 234 L CA 1.419 56.229 54.840 -0.051 0.000 0.755 234 L CB -0.520 41.448 42.059 -0.152 0.000 0.904 234 L HN 0.452 nan 8.230 nan 0.000 0.435 235 Q N 0.353 120.179 119.800 0.043 0.000 2.046 235 Q HA -0.187 4.154 4.340 0.001 0.000 0.200 235 Q C 2.304 178.343 176.000 0.064 0.000 0.975 235 Q CA 1.647 57.482 55.803 0.053 0.000 0.836 235 Q CB -0.081 28.692 28.738 0.058 0.000 0.896 235 Q HN 0.464 nan 8.270 nan 0.000 0.428 236 A N 0.168 123.035 122.820 0.078 0.000 2.024 236 A HA -0.164 4.157 4.320 0.001 0.000 0.220 236 A C 1.997 179.631 177.584 0.084 0.000 1.164 236 A CA 1.938 54.016 52.037 0.068 0.000 0.643 236 A CB -0.645 18.393 19.000 0.064 0.000 0.806 236 A HN 0.642 nan 8.150 nan 0.000 0.451 237 T N -5.367 109.249 114.554 0.102 0.000 3.054 237 T HA 0.426 4.777 4.350 0.001 0.000 0.255 237 T C 1.254 176.029 174.700 0.125 0.000 1.035 237 T CA 0.989 63.176 62.100 0.145 0.000 0.941 237 T CB 0.141 69.126 68.868 0.195 0.000 1.026 237 T HN 1.663 nan 8.240 nan 0.000 0.533 238 G N 1.552 110.408 108.800 0.093 0.000 2.225 238 G HA2 -0.027 3.933 3.960 0.001 0.000 0.267 238 G HA3 -0.027 3.933 3.960 0.001 0.000 0.267 238 G C 0.290 175.248 174.900 0.097 0.000 1.024 238 G CA 0.006 45.156 45.100 0.083 0.000 0.784 238 G HN 1.175 nan 8.290 nan 0.000 0.507 239 A N -1.071 121.813 122.820 0.106 0.000 2.304 239 A HA 0.836 5.156 4.320 0.001 0.000 0.271 239 A C 0.277 177.937 177.584 0.128 0.000 1.091 239 A CA 0.345 52.466 52.037 0.140 0.000 0.812 239 A CB 0.995 20.102 19.000 0.179 0.000 1.056 239 A HN 1.012 nan 8.150 nan 0.000 0.489 240 Q N 0.171 120.075 119.800 0.175 0.000 2.274 240 Q HA 0.346 4.687 4.340 0.001 0.000 0.268 240 Q C -0.880 175.259 176.000 0.231 0.000 1.015 240 Q CA -0.236 55.662 55.803 0.158 0.000 0.775 240 Q CB 1.424 30.226 28.738 0.106 0.000 1.256 240 Q HN 0.792 nan 8.270 nan 0.000 0.442 241 E N 3.084 123.453 120.200 0.282 0.000 2.324 241 E HA 0.046 4.396 4.350 0.001 0.000 0.271 241 E C -0.527 176.150 176.600 0.128 0.000 1.028 241 E CA -0.277 56.314 56.400 0.318 0.000 0.890 241 E CB 0.584 30.520 29.700 0.393 0.000 1.004 241 E HN 0.677 nan 8.360 nan 0.000 0.431 242 D N 3.338 123.774 120.400 0.061 0.000 2.506 242 D HA -0.079 4.562 4.640 0.001 0.000 0.272 242 D C 1.013 177.274 176.300 -0.066 0.000 1.214 242 D CA -0.306 53.693 54.000 -0.002 0.000 1.067 242 D CB 0.357 41.156 40.800 -0.002 0.000 1.117 242 D HN 0.585 nan 8.370 nan 0.000 0.578 243 E N -0.434 119.654 120.200 -0.187 0.000 2.333 243 E HA -0.230 4.121 4.350 0.001 0.000 0.198 243 E C 0.928 177.289 176.600 -0.398 0.000 1.007 243 E CA 1.080 57.289 56.400 -0.317 0.000 0.845 243 E CB -0.628 28.812 29.700 -0.433 0.000 0.766 243 E HN 0.594 nan 8.360 nan 0.000 0.507 244 Y N 0.312 120.574 120.300 -0.063 0.000 2.466 244 Y HA 0.348 4.900 4.550 0.002 0.000 0.272 244 Y C 1.793 177.635 175.900 -0.096 0.000 1.169 244 Y CA 0.321 58.380 58.100 -0.068 0.000 1.285 244 Y CB 0.721 39.141 38.460 -0.067 0.000 1.078 244 Y HN 0.231 nan 8.280 nan 0.000 0.523 245 G N 0.098 108.882 108.800 -0.027 0.000 2.157 245 G HA2 -0.246 3.715 3.960 0.001 0.000 0.239 245 G HA3 -0.246 3.715 3.960 0.001 0.000 0.239 245 G C 0.026 174.644 174.900 -0.470 0.000 0.982 245 G CA -0.323 44.681 45.100 -0.159 0.000 0.650 245 G HN 0.378 nan 8.290 nan 0.000 0.527 246 Q N -0.727 118.907 119.800 -0.277 0.000 2.259 246 Q HA 0.593 4.934 4.340 0.001 0.000 0.246 246 Q C -0.495 175.312 176.000 -0.322 0.000 0.920 246 Q CA -0.499 55.113 55.803 -0.319 0.000 0.895 246 Q CB 0.668 29.395 28.738 -0.019 0.000 1.220 246 Q HN 0.186 nan 8.270 nan 0.000 0.439 247 F N 2.439 122.475 119.950 0.142 0.000 2.359 247 F HA 0.271 4.799 4.527 0.002 0.000 0.355 247 F C -0.096 175.794 175.800 0.149 0.000 1.132 247 F CA -0.798 57.280 58.000 0.130 0.000 1.246 247 F CB -0.245 38.833 39.000 0.129 0.000 1.569 247 F HN 0.253 nan 8.300 nan 0.000 0.561 248 L N 3.282 124.667 121.223 0.270 0.000 2.456 248 L HA 0.486 4.827 4.340 0.001 0.000 0.272 248 L C 0.171 177.164 176.870 0.206 0.000 1.189 248 L CA -0.523 54.450 54.840 0.222 0.000 0.846 248 L CB 0.411 42.555 42.059 0.142 0.000 1.111 248 L HN 0.303 nan 8.230 nan 0.000 0.475 249 V N -0.915 119.114 119.914 0.192 0.000 3.012 249 V HA 0.403 4.524 4.120 0.001 0.000 0.307 249 V C -0.357 175.817 176.094 0.133 0.000 1.166 249 V CA -1.073 61.321 62.300 0.156 0.000 0.974 249 V CB 1.744 33.667 31.823 0.167 0.000 1.040 249 V HN 0.760 nan 8.190 nan 0.000 0.428 250 N N 1.138 119.900 118.700 0.104 0.000 2.454 250 N HA 0.064 4.805 4.740 0.001 0.000 0.260 250 N C 1.105 176.662 175.510 0.078 0.000 1.218 250 N CA 0.405 53.507 53.050 0.086 0.000 0.904 250 N CB 1.453 39.980 38.487 0.066 0.000 1.065 250 N HN 0.938 nan 8.380 nan 0.000 0.462 251 c N 2.797 121.441 118.600 0.073 0.000 2.435 251 c HA -0.063 4.508 4.570 0.001 0.000 0.279 251 c C 2.367 176.478 174.090 0.034 0.000 1.321 251 c CA 0.388 56.749 56.329 0.052 0.000 1.752 251 c CB -1.409 41.129 42.510 0.045 0.000 1.959 251 c HN 0.802 nan 8.230 nan 0.000 0.500 252 N N 0.841 119.562 118.700 0.035 0.000 2.453 252 N HA -0.117 4.624 4.740 0.001 0.000 0.183 252 N C 1.592 177.115 175.510 0.022 0.000 1.041 252 N CA 1.245 54.310 53.050 0.025 0.000 0.900 252 N CB 0.084 38.586 38.487 0.025 0.000 0.961 252 N HN 0.641 nan 8.380 nan 0.000 0.443 253 S N -0.763 114.955 115.700 0.031 0.000 2.548 253 S HA 0.116 4.587 4.470 0.001 0.000 0.215 253 S C 1.652 176.266 174.600 0.023 0.000 0.976 253 S CA -0.260 57.958 58.200 0.031 0.000 0.908 253 S CB -0.212 63.014 63.200 0.044 0.000 0.781 253 S HN 0.242 nan 8.310 nan 0.000 0.519 254 I N 1.979 122.557 120.570 0.013 0.000 2.113 254 I HA -0.293 3.878 4.170 0.001 0.000 0.242 254 I C 2.656 178.752 176.117 -0.034 0.000 1.057 254 I CA 1.569 62.860 61.300 -0.015 0.000 1.314 254 I CB -0.464 37.517 38.000 -0.032 0.000 1.022 254 I HN 0.323 nan 8.210 nan 0.000 0.408 255 Q N 0.245 120.029 119.800 -0.026 0.000 2.291 255 Q HA -0.112 4.228 4.340 0.001 0.000 0.206 255 Q C 1.352 177.342 176.000 -0.016 0.000 0.976 255 Q CA 1.053 56.839 55.803 -0.029 0.000 0.875 255 Q CB -0.513 28.212 28.738 -0.022 0.000 0.927 255 Q HN 0.626 nan 8.270 nan 0.000 0.450 256 N N -0.027 118.672 118.700 -0.002 0.000 2.280 256 N HA 0.125 4.866 4.740 0.001 0.000 0.192 256 N C 0.232 175.757 175.510 0.024 0.000 1.109 256 N CA 0.037 53.091 53.050 0.008 0.000 0.855 256 N CB 0.775 39.269 38.487 0.011 0.000 0.974 256 N HN 0.210 nan 8.380 nan 0.000 0.482 257 L N 2.243 123.486 121.223 0.034 0.000 2.453 257 L HA 0.280 4.621 4.340 0.001 0.000 0.261 257 L C -1.702 175.224 176.870 0.094 0.000 1.179 257 L CA -1.341 53.550 54.840 0.085 0.000 0.813 257 L CB 0.215 42.351 42.059 0.128 0.000 1.110 257 L HN -0.109 nan 8.230 nan 0.000 0.466 258 P HA 0.127 nan 4.420 nan 0.000 0.276 258 P C -0.915 176.490 177.300 0.174 0.000 1.261 258 P CA -0.486 62.668 63.100 0.090 0.000 0.800 258 P CB 0.947 32.663 31.700 0.027 0.000 1.066 259 S N 0.009 115.758 115.700 0.080 0.000 2.554 259 S HA 0.401 4.872 4.470 0.001 0.000 0.278 259 S C 0.123 174.725 174.600 0.004 0.000 1.242 259 S CA -0.576 57.694 58.200 0.116 0.000 1.051 259 S CB 0.008 63.223 63.200 0.024 0.000 0.986 259 S HN 0.241 nan 8.310 nan 0.000 0.502 260 L N 3.199 124.458 121.223 0.061 0.000 2.282 260 L HA 0.478 4.819 4.340 0.001 0.000 0.288 260 L C -0.090 176.668 176.870 -0.187 0.000 1.033 260 L CA -0.374 54.354 54.840 -0.186 0.000 0.807 260 L CB 1.314 43.373 42.059 -0.001 0.000 1.209 260 L HN 0.536 nan 8.230 nan 0.000 0.423 261 T N 2.452 116.695 114.554 -0.519 0.000 2.861 261 T HA 0.577 4.928 4.350 0.001 0.000 0.287 261 T C -0.680 173.745 174.700 -0.458 0.000 1.003 261 T CA -0.400 61.520 62.100 -0.300 0.000 0.977 261 T CB 1.291 70.017 68.868 -0.236 0.000 0.996 261 T HN 0.070 nan 8.240 nan 0.000 0.448 262 F N 1.992 121.968 119.950 0.043 0.000 2.443 262 F HA 0.596 5.123 4.527 0.001 0.000 0.335 262 F C 0.270 176.109 175.800 0.066 0.000 1.104 262 F CA -1.077 56.939 58.000 0.027 0.000 1.013 262 F CB 1.135 40.120 39.000 -0.025 0.000 1.136 262 F HN 0.310 nan 8.300 nan 0.000 0.470 263 I N 5.221 125.883 120.570 0.154 0.000 2.355 263 I HA 0.405 4.576 4.170 0.001 0.000 0.288 263 I C -0.795 175.422 176.117 0.167 0.000 0.999 263 I CA -0.353 61.021 61.300 0.123 0.000 1.163 263 I CB 1.221 39.230 38.000 0.015 0.000 1.316 263 I HN 0.430 nan 8.210 nan 0.000 0.454 264 I N 6.233 126.952 120.570 0.249 0.000 2.447 264 I HA 0.267 4.438 4.170 0.001 0.000 0.287 264 I C 0.281 176.526 176.117 0.212 0.000 1.023 264 I CA -0.548 60.878 61.300 0.208 0.000 1.083 264 I CB 1.541 39.644 38.000 0.172 0.000 1.245 264 I HN 0.603 nan 8.210 nan 0.000 0.434 265 N N 5.086 123.873 118.700 0.146 0.000 2.727 265 N HA -0.207 4.534 4.740 0.001 0.000 0.249 265 N C 0.806 176.384 175.510 0.113 0.000 1.048 265 N CA 1.346 54.476 53.050 0.134 0.000 0.714 265 N CB -0.724 37.864 38.487 0.167 0.000 0.959 265 N HN 1.144 nan 8.380 nan 0.000 0.544 266 G N -2.668 106.177 108.800 0.076 0.000 2.155 266 G HA2 -0.252 3.709 3.960 0.001 0.000 0.257 266 G HA3 -0.252 3.709 3.960 0.001 0.000 0.257 266 G C -0.032 174.849 174.900 -0.032 0.000 0.983 266 G CA 0.490 45.606 45.100 0.027 0.000 0.676 266 G HN 0.844 nan 8.290 nan 0.000 0.528 267 V N -0.079 119.811 119.914 -0.040 0.000 2.680 267 V HA 0.562 4.683 4.120 0.001 0.000 0.309 267 V C 0.142 176.042 176.094 -0.324 0.000 1.052 267 V CA -1.062 61.066 62.300 -0.286 0.000 0.908 267 V CB 2.004 33.547 31.823 -0.467 0.000 1.001 267 V HN 0.335 nan 8.190 nan 0.000 0.431 268 E N 2.655 122.553 120.200 -0.504 0.000 2.216 268 E HA 0.492 4.843 4.350 0.001 0.000 0.279 268 E C -1.589 174.610 176.600 -0.669 0.000 0.997 268 E CA -0.261 55.916 56.400 -0.372 0.000 0.817 268 E CB 1.467 31.017 29.700 -0.251 0.000 1.096 268 E HN 0.544 nan 8.360 nan 0.000 0.393 269 F N 4.209 124.100 119.950 -0.099 0.000 2.564 269 F HA 0.249 4.777 4.527 0.001 0.000 0.361 269 F C -2.041 173.810 175.800 0.084 0.000 1.161 269 F CA -2.079 55.830 58.000 -0.151 0.000 1.198 269 F CB 0.934 39.686 39.000 -0.413 0.000 1.424 269 F HN 0.226 nan 8.300 nan 0.000 0.517 270 P HA 0.183 nan 4.420 nan 0.000 0.273 270 P C -0.812 176.650 177.300 0.270 0.000 1.250 270 P CA -0.306 62.890 63.100 0.160 0.000 0.793 270 P CB 2.048 33.784 31.700 0.061 0.000 1.011 271 L N 1.822 123.185 121.223 0.233 0.000 2.563 271 L HA 0.380 4.721 4.340 0.001 0.000 0.259 271 L C -2.375 174.659 176.870 0.274 0.000 1.034 271 L CA -2.012 52.994 54.840 0.277 0.000 0.899 271 L CB 1.506 43.824 42.059 0.431 0.000 1.159 271 L HN 0.230 nan 8.230 nan 0.000 0.456 272 P HA 0.246 nan 4.420 nan 0.000 0.272 272 P C -2.281 174.916 177.300 -0.171 0.000 1.240 272 P CA -1.210 61.904 63.100 0.024 0.000 0.791 272 P CB 0.554 32.236 31.700 -0.029 0.000 0.978 273 P HA -0.230 nan 4.420 nan 0.000 0.216 273 P C 1.851 178.802 177.300 -0.582 0.000 1.157 273 P CA 2.410 65.018 63.100 -0.819 0.000 0.880 273 P CB -0.534 30.947 31.700 -0.365 0.000 0.791 274 S N -2.041 113.493 115.700 -0.276 0.000 2.440 274 S HA -0.106 4.365 4.470 0.001 0.000 0.238 274 S C 1.914 176.432 174.600 -0.136 0.000 1.010 274 S CA 1.552 59.650 58.200 -0.168 0.000 0.972 274 S CB -1.243 61.894 63.200 -0.104 0.000 0.774 274 S HN 0.046 nan 8.310 nan 0.000 0.501 275 S N 0.595 116.212 115.700 -0.138 0.000 2.501 275 S HA 0.182 4.653 4.470 0.001 0.000 0.220 275 S C 1.148 175.806 174.600 0.096 0.000 0.997 275 S CA 0.361 58.544 58.200 -0.029 0.000 0.919 275 S CB -0.159 63.039 63.200 -0.003 0.000 0.778 275 S HN 0.948 nan 8.310 nan 0.000 0.523 276 Y N -1.147 119.209 120.300 0.095 0.000 2.432 276 Y HA 0.548 5.099 4.550 0.002 0.000 0.252 276 Y C 0.048 176.028 175.900 0.134 0.000 1.097 276 Y CA -1.015 57.170 58.100 0.141 0.000 1.250 276 Y CB 0.045 38.621 38.460 0.194 0.000 1.245 276 Y HN -0.054 nan 8.280 nan 0.000 0.522 277 I N 4.178 124.745 120.570 -0.006 0.000 2.371 277 I HA 0.238 4.409 4.170 0.001 0.000 0.290 277 I C -0.179 175.977 176.117 0.065 0.000 1.028 277 I CA -0.903 60.439 61.300 0.070 0.000 1.345 277 I CB 1.085 39.054 38.000 -0.052 0.000 1.407 277 I HN 0.185 nan 8.210 nan 0.000 0.501 278 L N 4.815 126.098 121.223 0.101 0.000 2.322 278 L HA 0.416 4.757 4.340 0.001 0.000 0.279 278 L C 0.429 177.299 176.870 0.000 0.000 1.036 278 L CA -0.481 54.391 54.840 0.053 0.000 0.807 278 L CB 1.692 43.795 42.059 0.074 0.000 1.226 278 L HN 0.518 nan 8.230 nan 0.000 0.433 279 S N 1.019 116.691 115.700 -0.047 0.000 2.520 279 S HA 0.281 4.752 4.470 0.001 0.000 0.324 279 S C 0.442 174.929 174.600 -0.188 0.000 1.069 279 S CA -0.725 57.411 58.200 -0.106 0.000 1.121 279 S CB 0.266 63.423 63.200 -0.072 0.000 0.971 279 S HN 0.647 nan 8.310 nan 0.000 0.463 280 N N 3.458 121.928 118.700 -0.383 0.000 2.461 280 N HA 0.155 4.896 4.740 0.001 0.000 0.188 280 N C 0.383 175.630 175.510 -0.437 0.000 1.134 280 N CA 0.815 53.566 53.050 -0.499 0.000 0.878 280 N CB -0.301 37.619 38.487 -0.945 0.000 0.972 280 N HN 0.965 nan 8.380 nan 0.000 0.456 281 N N -0.845 117.654 118.700 -0.335 0.000 2.709 281 N HA 0.196 4.937 4.740 0.001 0.000 0.271 281 N C 0.908 176.335 175.510 -0.138 0.000 1.552 281 N CA 0.727 53.671 53.050 -0.176 0.000 1.241 281 N CB -1.666 36.754 38.487 -0.111 0.000 0.840 281 N HN 0.698 nan 8.380 nan 0.000 0.480 282 G N -0.679 108.092 108.800 -0.048 0.000 2.313 282 G HA2 0.260 4.221 3.960 0.001 0.000 0.215 282 G HA3 0.260 4.221 3.960 0.001 0.000 0.215 282 G C 0.124 175.129 174.900 0.175 0.000 1.023 282 G CA 1.272 46.419 45.100 0.080 0.000 0.626 282 G HN 2.639 nan 8.290 nan 0.000 0.503 283 Y N -1.064 119.250 120.300 0.023 0.000 2.609 283 Y HA 0.767 5.317 4.550 0.001 0.000 0.336 283 Y C -0.241 175.683 175.900 0.039 0.000 1.129 283 Y CA -1.583 56.538 58.100 0.034 0.000 1.040 283 Y CB 0.635 39.118 38.460 0.039 0.000 1.310 283 Y HN 0.380 nan 8.280 nan 0.000 0.460 284 c N 1.699 120.420 118.600 0.202 0.000 2.493 284 c HA 0.947 5.518 4.570 0.001 0.000 0.326 284 c C -0.060 174.174 174.090 0.240 0.000 1.200 284 c CA -0.022 56.382 56.329 0.126 0.000 1.739 284 c CB 1.476 44.044 42.510 0.097 0.000 2.300 284 c HN 0.998 nan 8.230 nan 0.000 0.500 285 T N -1.322 113.354 114.554 0.204 0.000 2.896 285 T HA 0.675 5.026 4.350 0.001 0.000 0.297 285 T C -1.030 173.832 174.700 0.269 0.000 1.108 285 T CA -0.563 61.691 62.100 0.257 0.000 1.004 285 T CB 0.898 69.916 68.868 0.250 0.000 1.159 285 T HN 0.388 nan 8.240 nan 0.000 0.499 286 V N 1.619 121.742 119.914 0.347 0.000 2.461 286 V HA 0.534 4.655 4.120 0.001 0.000 0.275 286 V C 1.472 177.796 176.094 0.384 0.000 1.047 286 V CA -0.231 62.312 62.300 0.405 0.000 0.955 286 V CB 1.038 33.099 31.823 0.397 0.000 0.988 286 V HN 1.206 nan 8.190 nan 0.000 0.471 287 G N 4.605 113.627 108.800 0.369 0.000 3.392 287 G HA2 0.363 4.324 3.960 0.001 0.000 0.247 287 G HA3 0.363 4.324 3.960 0.001 0.000 0.247 287 G C 0.070 175.155 174.900 0.308 0.000 1.161 287 G CA 0.253 45.537 45.100 0.308 0.000 1.739 287 G HN 0.769 nan 8.290 nan 0.000 0.619 288 V N -2.289 117.832 119.914 0.345 0.000 3.001 288 V HA 0.943 5.064 4.120 0.001 0.000 0.314 288 V C -0.700 175.631 176.094 0.396 0.000 1.099 288 V CA -1.424 61.069 62.300 0.323 0.000 0.989 288 V CB 2.152 34.133 31.823 0.264 0.000 1.040 288 V HN 0.489 nan 8.190 nan 0.000 0.434 289 E N 1.982 122.366 120.200 0.308 0.000 2.366 289 E HA 0.635 4.985 4.350 0.001 0.000 0.278 289 E C -3.234 173.486 176.600 0.201 0.000 0.923 289 E CA -2.099 54.494 56.400 0.322 0.000 0.761 289 E CB 2.915 32.743 29.700 0.212 0.000 1.231 289 E HN 0.529 nan 8.360 nan 0.000 0.443 290 P HA 0.093 nan 4.420 nan 0.000 0.277 290 P C -0.570 176.769 177.300 0.064 0.000 1.240 290 P CA -0.182 62.929 63.100 0.018 0.000 0.798 290 P CB 1.477 33.144 31.700 -0.056 0.000 0.979 291 T N 1.031 115.549 114.554 -0.061 0.000 2.856 291 T HA 0.413 4.764 4.350 0.001 0.000 0.283 291 T C -0.127 174.555 174.700 -0.030 0.000 1.008 291 T CA -0.315 61.809 62.100 0.040 0.000 0.997 291 T CB 0.352 69.200 68.868 -0.034 0.000 0.992 291 T HN 0.160 nan 8.240 nan 0.000 0.454 292 Y N 2.966 123.207 120.300 -0.098 0.000 2.458 292 Y HA 0.389 4.939 4.550 0.001 0.000 0.256 292 Y C 0.850 176.690 175.900 -0.100 0.000 1.159 292 Y CA -0.709 57.329 58.100 -0.103 0.000 1.261 292 Y CB -0.054 38.359 38.460 -0.078 0.000 1.119 292 Y HN 0.387 nan 8.280 nan 0.000 0.524 293 L N 0.562 121.809 121.223 0.041 0.000 2.489 293 L HA -0.029 4.312 4.340 0.001 0.000 0.285 293 L C 0.949 177.791 176.870 -0.046 0.000 1.259 293 L CA -0.066 54.772 54.840 -0.005 0.000 0.828 293 L CB 0.166 42.209 42.059 -0.027 0.000 1.094 293 L HN 0.190 nan 8.230 nan 0.000 0.524 294 S N -0.171 115.508 115.700 -0.034 0.000 2.713 294 S HA 0.613 5.084 4.470 0.001 0.000 0.283 294 S C -0.007 174.564 174.600 -0.048 0.000 1.161 294 S CA -0.433 57.737 58.200 -0.050 0.000 0.999 294 S CB 1.341 64.525 63.200 -0.027 0.000 1.039 294 S HN 0.730 nan 8.310 nan 0.000 0.548 295 S N 0.499 116.167 115.700 -0.055 0.000 2.593 295 S HA 0.231 4.701 4.470 0.001 0.000 0.269 295 S C -0.499 174.101 174.600 -0.001 0.000 1.334 295 S CA -0.582 57.602 58.200 -0.028 0.000 1.015 295 S CB -0.096 63.086 63.200 -0.030 0.000 0.912 295 S HN 0.743 nan 8.310 nan 0.000 0.541 296 Q N 1.727 121.540 119.800 0.021 0.000 2.368 296 Q HA 0.356 4.697 4.340 0.001 0.000 0.263 296 Q C -0.528 175.491 176.000 0.032 0.000 1.009 296 Q CA -0.671 55.148 55.803 0.026 0.000 0.818 296 Q CB 0.916 29.674 28.738 0.034 0.000 1.239 296 Q HN 0.825 nan 8.270 nan 0.000 0.464 297 N N 1.784 120.499 118.700 0.024 0.000 2.754 297 N HA -0.220 4.521 4.740 0.001 0.000 0.248 297 N C 0.529 176.057 175.510 0.031 0.000 1.093 297 N CA 1.240 54.305 53.050 0.025 0.000 0.699 297 N CB -0.916 37.588 38.487 0.029 0.000 1.016 297 N HN 1.141 nan 8.380 nan 0.000 0.552 298 G N -0.786 108.029 108.800 0.025 0.000 2.176 298 G HA2 -0.321 3.640 3.960 0.001 0.000 0.253 298 G HA3 -0.321 3.640 3.960 0.001 0.000 0.253 298 G C -0.169 174.761 174.900 0.050 0.000 0.979 298 G CA 0.446 45.564 45.100 0.029 0.000 0.641 298 G HN 0.511 nan 8.290 nan 0.000 0.530 299 Q N 0.773 120.609 119.800 0.060 0.000 2.303 299 Q HA 0.387 4.728 4.340 0.001 0.000 0.257 299 Q C -2.530 173.527 176.000 0.094 0.000 0.941 299 Q CA -1.881 53.980 55.803 0.098 0.000 0.931 299 Q CB 1.817 30.618 28.738 0.106 0.000 1.215 299 Q HN 0.190 nan 8.270 nan 0.000 0.437 300 P HA -0.011 nan 4.420 nan 0.000 0.269 300 P C -1.090 176.288 177.300 0.129 0.000 1.215 300 P CA -0.284 62.851 63.100 0.059 0.000 0.780 300 P CB 0.487 32.252 31.700 0.109 0.000 0.898 301 L N 4.004 125.234 121.223 0.013 0.000 2.313 301 L HA 0.590 4.930 4.340 0.001 0.000 0.283 301 L C -1.640 175.273 176.870 0.072 0.000 1.013 301 L CA -0.325 54.571 54.840 0.093 0.000 0.816 301 L CB 0.453 42.522 42.059 0.018 0.000 1.236 301 L HN 0.290 nan 8.230 nan 0.000 0.419 302 W N 5.279 126.574 121.300 -0.008 0.000 2.639 302 W HA 0.696 5.357 4.660 0.001 0.000 0.347 302 W C -0.685 175.795 176.519 -0.065 0.000 1.067 302 W CA -0.525 56.808 57.345 -0.021 0.000 1.218 302 W CB 1.127 30.593 29.460 0.009 0.000 1.393 302 W HN 0.260 nan 8.180 nan 0.000 0.557 303 I N 3.189 123.872 120.570 0.188 0.000 2.382 303 I HA 0.233 4.404 4.170 0.001 0.000 0.286 303 I C -0.560 175.587 176.117 0.051 0.000 1.002 303 I CA -0.789 60.563 61.300 0.086 0.000 1.135 303 I CB 0.727 38.771 38.000 0.074 0.000 1.288 303 I HN 0.068 nan 8.210 nan 0.000 0.448 304 L N 6.690 127.869 121.223 -0.073 0.000 2.334 304 L HA 0.411 4.752 4.340 0.001 0.000 0.286 304 L C 1.025 177.924 176.870 0.048 0.000 1.108 304 L CA -0.217 54.516 54.840 -0.178 0.000 0.875 304 L CB 0.083 41.752 42.059 -0.651 0.000 1.246 304 L HN 0.722 nan 8.230 nan 0.000 0.439 305 G N 1.564 110.444 108.800 0.134 0.000 2.509 305 G HA2 0.102 4.063 3.960 0.001 0.000 0.269 305 G HA3 0.102 4.063 3.960 0.001 0.000 0.269 305 G C 0.475 175.498 174.900 0.205 0.000 1.416 305 G CA -0.097 45.111 45.100 0.179 0.000 1.052 305 G HN 0.767 nan 8.290 nan 0.000 0.542 306 D N -1.501 119.012 120.400 0.189 0.000 2.378 306 D HA -0.052 4.589 4.640 0.001 0.000 0.227 306 D C 1.884 178.272 176.300 0.148 0.000 1.012 306 D CA 0.125 54.213 54.000 0.147 0.000 0.905 306 D CB 0.214 41.065 40.800 0.084 0.000 0.895 306 D HN 0.065 nan 8.370 nan 0.000 0.532 307 V N -0.265 119.769 119.914 0.200 0.000 2.453 307 V HA -0.149 3.972 4.120 0.001 0.000 0.247 307 V C 1.857 178.072 176.094 0.201 0.000 1.048 307 V CA 1.279 63.701 62.300 0.203 0.000 1.049 307 V CB -0.554 31.423 31.823 0.256 0.000 0.672 307 V HN 0.226 nan 8.190 nan 0.000 0.457 308 F N 0.083 120.086 119.950 0.089 0.000 2.149 308 F HA -0.061 4.467 4.527 0.001 0.000 0.294 308 F C 2.032 177.861 175.800 0.049 0.000 1.095 308 F CA 1.505 59.543 58.000 0.064 0.000 1.276 308 F CB -0.082 38.881 39.000 -0.062 0.000 1.023 308 F HN 0.004 nan 8.300 nan 0.000 0.480 309 L N 0.019 121.387 121.223 0.241 0.000 2.191 309 L HA -0.193 4.148 4.340 0.001 0.000 0.212 309 L C 2.418 179.260 176.870 -0.048 0.000 1.103 309 L CA 1.132 56.054 54.840 0.137 0.000 0.769 309 L CB -0.693 41.453 42.059 0.146 0.000 0.908 309 L HN 0.078 nan 8.230 nan 0.000 0.438 310 R N -0.755 119.688 120.500 -0.095 0.000 2.237 310 R HA -0.062 4.279 4.340 0.001 0.000 0.219 310 R C 2.164 178.336 176.300 -0.212 0.000 1.080 310 R CA 0.998 56.996 56.100 -0.170 0.000 0.995 310 R CB -0.005 30.237 30.300 -0.096 0.000 0.875 310 R HN 0.277 nan 8.270 nan 0.000 0.462 311 S N -1.078 114.441 115.700 -0.301 0.000 2.499 311 S HA 0.104 4.575 4.470 0.001 0.000 0.225 311 S C -0.472 173.655 174.600 -0.788 0.000 1.050 311 S CA 0.310 58.171 58.200 -0.565 0.000 0.928 311 S CB 0.362 63.103 63.200 -0.764 0.000 0.803 311 S HN 0.133 nan 8.310 nan 0.000 0.506 312 Y N 0.817 120.981 120.300 -0.226 0.000 2.326 312 Y HA 0.425 4.976 4.550 0.002 0.000 0.331 312 Y C -0.451 175.526 175.900 0.128 0.000 0.962 312 Y CA -1.848 56.209 58.100 -0.072 0.000 1.167 312 Y CB 0.366 38.645 38.460 -0.302 0.000 1.148 312 Y HN 0.127 nan 8.280 nan 0.000 0.463 313 Y N 3.608 124.024 120.300 0.194 0.000 2.717 313 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 313 Y C 0.202 176.164 175.900 0.102 0.000 1.217 313 Y CA -0.237 57.957 58.100 0.157 0.000 1.506 313 Y CB 0.476 39.020 38.460 0.139 0.000 1.268 313 Y HN 0.590 nan 8.280 nan 0.000 0.561 314 S N 4.888 120.382 115.700 -0.344 0.000 2.501 314 S HA 0.810 5.280 4.470 0.001 0.000 0.301 314 S C -1.184 172.866 174.600 -0.916 0.000 1.096 314 S CA -0.990 56.897 58.200 -0.522 0.000 1.063 314 S CB 1.832 64.865 63.200 -0.279 0.000 1.042 314 S HN 0.488 nan 8.310 nan 0.000 0.494 315 V N 2.743 122.003 119.914 -1.091 0.000 2.487 315 V HA 0.426 4.547 4.120 0.001 0.000 0.298 315 V C -1.684 173.759 176.094 -1.086 0.000 1.028 315 V CA -0.719 61.060 62.300 -0.869 0.000 0.860 315 V CB 0.913 32.376 31.823 -0.601 0.000 0.991 315 V HN 0.918 nan 8.190 nan 0.000 0.427 316 Y N 2.103 121.775 120.300 -1.046 0.000 2.388 316 Y HA 0.476 5.027 4.550 0.001 0.000 0.328 316 Y C 0.055 175.450 175.900 -0.842 0.000 0.963 316 Y CA -1.164 56.034 58.100 -1.503 0.000 1.240 316 Y CB 1.154 37.941 38.460 -2.788 0.000 1.118 316 Y HN 0.565 nan 8.280 nan 0.000 0.484 317 D N 3.930 124.221 120.400 -0.183 0.000 2.396 317 D HA 0.220 4.861 4.640 0.001 0.000 0.225 317 D C 0.447 176.921 176.300 0.291 0.000 1.121 317 D CA -0.006 54.021 54.000 0.045 0.000 0.853 317 D CB 1.140 41.893 40.800 -0.079 0.000 1.043 317 D HN 0.637 nan 8.370 nan 0.000 0.500 318 L N 2.794 124.187 121.223 0.284 0.000 2.313 318 L HA 0.127 4.468 4.340 0.001 0.000 0.214 318 L C 2.372 179.321 176.870 0.132 0.000 1.119 318 L CA 0.705 55.687 54.840 0.237 0.000 0.809 318 L CB 0.180 42.345 42.059 0.176 0.000 0.933 318 L HN 0.480 nan 8.230 nan 0.000 0.449 319 G N -0.397 108.454 108.800 0.084 0.000 2.421 319 G HA2 -0.172 3.789 3.960 0.001 0.000 0.217 319 G HA3 -0.172 3.789 3.960 0.001 0.000 0.217 319 G C 1.283 176.191 174.900 0.014 0.000 1.143 319 G CA 0.392 45.515 45.100 0.038 0.000 0.784 319 G HN 0.330 nan 8.290 nan 0.000 0.541 320 N N 0.371 119.066 118.700 -0.009 0.000 2.184 320 N HA 0.015 4.756 4.740 0.001 0.000 0.206 320 N C -0.345 175.182 175.510 0.028 0.000 1.151 320 N CA -0.071 52.954 53.050 -0.043 0.000 0.878 320 N CB 0.321 38.704 38.487 -0.174 0.000 1.014 320 N HN 0.318 nan 8.380 nan 0.000 0.512 321 N N 1.413 120.194 118.700 0.135 0.000 2.648 321 N HA -0.211 4.530 4.740 0.001 0.000 0.265 321 N C -0.877 174.769 175.510 0.227 0.000 1.100 321 N CA 0.467 53.665 53.050 0.246 0.000 0.715 321 N CB -0.699 37.890 38.487 0.171 0.000 0.881 321 N HN 0.517 nan 8.380 nan 0.000 0.548 322 R N -2.402 118.271 120.500 0.288 0.000 2.710 322 R HA 0.749 5.090 4.340 0.001 0.000 0.270 322 R C -1.675 174.776 176.300 0.251 0.000 1.021 322 R CA -1.093 55.147 56.100 0.234 0.000 0.889 322 R CB 1.307 31.666 30.300 0.098 0.000 1.243 322 R HN -0.053 nan 8.270 nan 0.000 0.464 323 V N 0.737 120.715 119.914 0.107 0.000 2.513 323 V HA 0.745 4.866 4.120 0.001 0.000 0.299 323 V C 0.203 175.994 176.094 -0.504 0.000 1.035 323 V CA -0.362 61.730 62.300 -0.346 0.000 0.889 323 V CB 1.802 33.319 31.823 -0.510 0.000 0.988 323 V HN 0.931 nan 8.190 nan 0.000 0.440 324 G N 2.870 111.095 108.800 -0.957 0.000 2.452 324 G HA2 0.757 4.718 3.960 0.001 0.000 0.324 324 G HA3 0.757 4.718 3.960 0.001 0.000 0.324 324 G C -1.614 172.611 174.900 -1.125 0.000 1.214 324 G CA -0.286 44.053 45.100 -1.268 0.000 0.947 324 G HN 0.324 nan 8.290 nan 0.000 0.478 325 F N 0.343 120.009 119.950 -0.473 0.000 2.565 325 F HA 0.821 5.349 4.527 0.001 0.000 0.313 325 F C 0.323 176.159 175.800 0.059 0.000 1.091 325 F CA -1.031 56.842 58.000 -0.211 0.000 0.915 325 F CB 2.691 41.460 39.000 -0.384 0.000 1.208 325 F HN 0.750 nan 8.300 nan 0.000 0.453 326 A N 0.570 123.640 122.820 0.417 0.000 2.594 326 A HA 0.686 5.006 4.320 0.001 0.000 0.295 326 A C -0.946 176.948 177.584 0.517 0.000 1.071 326 A CA -0.860 51.410 52.037 0.389 0.000 0.685 326 A CB 0.878 19.897 19.000 0.032 0.000 1.285 326 A HN 0.600 nan 8.150 nan 0.000 0.405 327 T N 2.254 117.075 114.554 0.445 0.000 2.867 327 T HA 0.424 4.775 4.350 0.001 0.000 0.297 327 T C 0.780 175.581 174.700 0.167 0.000 0.989 327 T CA 0.820 63.046 62.100 0.210 0.000 1.159 327 T CB 0.348 69.298 68.868 0.137 0.000 0.928 327 T HN 1.337 nan 8.240 nan 0.000 0.538 328 A N 3.035 125.894 122.820 0.065 0.000 2.462 328 A HA 0.614 4.935 4.320 0.001 0.000 0.243 328 A C 0.839 178.509 177.584 0.145 0.000 1.076 328 A CA -0.438 51.711 52.037 0.187 0.000 0.773 328 A CB -0.029 19.039 19.000 0.115 0.000 1.010 328 A HN 1.085 nan 8.150 nan 0.000 0.493 329 A N 0.000 122.935 122.820 0.191 0.000 2.254 329 A HA 0.000 4.321 4.320 0.001 0.000 0.244 329 A CA 0.000 52.081 52.037 0.074 0.000 0.836 329 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486